Water-30water-NPT-pos-1_00001 FINAL SINGLE POINT ENERGY -76.375858388646 Magnitude (Debye) : 1.92269 O 0.000000 0.119785 0.000000 H 0.761430 -0.479141 0.000000 H -0.761430 -0.479141 0.000000 Water-30water-NPT-pos-1_00002 FINAL SINGLE POINT ENERGY -76.375725298943 Magnitude (Debye) : 1.89891 O -0.002799 0.115141 0.008486 H 0.737503 -0.464527 0.032150 H -0.772002 -0.472159 0.011268 Water-30water-NPT-pos-1_00003 FINAL SINGLE POINT ENERGY -76.374823333475 Magnitude (Debye) : 1.87249 O -0.006283 0.110452 0.016767 H 0.722638 -0.453026 0.067102 H -0.780550 -0.461333 0.023145 Water-30water-NPT-pos-1_00004 FINAL SINGLE POINT ENERGY -76.375003040205 Magnitude (Debye) : 1.84869 O -0.010839 0.106228 0.024796 H 0.724351 -0.450961 0.105508 H -0.788438 -0.448314 0.035612 Water-30water-NPT-pos-1_00005 FINAL SINGLE POINT ENERGY -76.375611932609 Magnitude (Debye) : 1.83040 O -0.016193 0.102583 0.032546 H 0.740462 -0.457486 0.147676 H -0.797881 -0.435655 0.048734 Water-30water-NPT-pos-1_00006 FINAL SINGLE POINT ENERGY -76.374855629191 Magnitude (Debye) : 1.81710 O -0.021572 0.099256 0.040063 H 0.760551 -0.465963 0.192693 H -0.810662 -0.425781 0.062685 Water-30water-NPT-pos-1_00007 FINAL SINGLE POINT ENERGY -76.373292813894 Magnitude (Debye) : 1.80627 O -0.026278 0.095892 0.047438 H 0.773572 -0.469604 0.238831 H -0.826714 -0.419821 0.077704 Water-30water-NPT-pos-1_00008 FINAL SINGLE POINT ENERGY -76.372527804107 Magnitude (Debye) : 1.79602 O -0.030010 0.092212 0.054756 H 0.772543 -0.464555 0.284464 H -0.843680 -0.417199 0.093989 Water-30water-NPT-pos-1_00009 FINAL SINGLE POINT ENERGY -76.373113559887 Magnitude (Debye) : 1.78651 O -0.032866 0.088079 0.062051 H 0.755590 -0.450307 0.328752 H -0.857976 -0.416269 0.111620 Water-30water-NPT-pos-1_00010 FINAL SINGLE POINT ENERGY -76.374149945014 Magnitude (Debye) : 1.77990 O -0.035238 0.083553 0.069281 H 0.725920 -0.429445 0.372212 H -0.866527 -0.415358 0.130558 Water-30water-NPT-pos-1_00011 FINAL SINGLE POINT ENERGY -76.374398606154 Magnitude (Debye) : 1.77956 O -0.037695 0.078907 0.076285 H 0.691414 -0.407228 0.417302 H -0.868146 -0.413558 0.150700 Water-30water-NPT-pos-1_00012 FINAL SINGLE POINT ENERGY -76.374275993441 Magnitude (Debye) : 1.78929 O -0.040797 0.074553 0.082802 H 0.662201 -0.389918 0.468243 H -0.864171 -0.411113 0.171963 Water-30water-NPT-pos-1_00013 FINAL SINGLE POINT ENERGY -76.375049504353 Magnitude (Debye) : 1.81197 O -0.044713 0.070784 0.088621 H 0.644550 -0.380843 0.528453 H -0.858232 -0.409415 0.194388 Water-30water-NPT-pos-1_00014 FINAL SINGLE POINT ENERGY -76.375728570158 Magnitude (Debye) : 1.84690 O -0.048990 0.067553 0.093825 H 0.635769 -0.377329 0.596625 H -0.854888 -0.410388 0.218155 Water-30water-NPT-pos-1_00015 FINAL SINGLE POINT ENERGY -76.375047358805 Magnitude (Debye) : 1.88851 O -0.052899 0.064536 0.098801 H 0.627441 -0.373097 0.666660 H -0.857255 -0.415180 0.243325 Water-30water-NPT-pos-1_00016 FINAL SINGLE POINT ENERGY -76.373734696117 Magnitude (Debye) : 1.92923 O -0.055969 0.061329 0.104026 H 0.611998 -0.362607 0.731347 H -0.865080 -0.423010 0.269389 Water-30water-NPT-pos-1_00017 FINAL SINGLE POINT ENERGY -76.373081689219 Magnitude (Debye) : 1.96304 O -0.058161 0.057582 0.109897 H 0.585680 -0.342906 0.785355 H -0.875090 -0.431320 0.295075 Water-30water-NPT-pos-1_00018 FINAL SINGLE POINT ENERGY -76.373599796432 Magnitude (Debye) : 1.98653 O -0.059734 0.053077 0.116637 H 0.548693 -0.313601 0.826463 H -0.883195 -0.437083 0.318652 Water-30water-NPT-pos-1_00019 FINAL SINGLE POINT ENERGY -76.374624820024 Magnitude (Debye) : 1.99856 O -0.061086 0.047785 0.124238 H 0.504740 -0.276393 0.856159 H -0.886644 -0.438138 0.338454 Water-30water-NPT-pos-1_00020 FINAL SINGLE POINT ENERGY -76.374905379320 Magnitude (Debye) : 2.00045 O -0.062646 0.041872 0.132407 H 0.460359 -0.234482 0.880051 H -0.885151 -0.433915 0.353319 Water-30water-NPT-pos-1_00021 FINAL SINGLE POINT ENERGY -76.374427500034 Magnitude (Debye) : 1.99605 O -0.064750 0.035635 0.140628 H 0.423223 -0.191365 0.906818 H -0.881128 -0.425617 0.362856 Water-30water-NPT-pos-1_00022 FINAL SINGLE POINT ENERGY -76.374513100198 Magnitude (Debye) : 1.99005 O -0.067449 0.029359 0.148443 H 0.398421 -0.148911 0.943485 H -0.879072 -0.415892 0.367546 Water-30water-NPT-pos-1_00023 FINAL SINGLE POINT ENERGY -76.375066655004 Magnitude (Debye) : 1.98465 O -0.070398 0.023198 0.155851 H 0.385066 -0.106513 0.989232 H -0.883826 -0.407807 0.368511 Water-30water-NPT-pos-1_00024 FINAL SINGLE POINT ENERGY -76.374875577725 Magnitude (Debye) : 1.97792 O -0.073099 0.017182 0.163326 H 0.377549 -0.062830 1.035664 H -0.897843 -0.403246 0.366846 Water-30water-NPT-pos-1_00025 FINAL SINGLE POINT ENERGY -76.373964342722 Magnitude (Debye) : 1.96588 O -0.075285 0.011274 0.171456 H 0.369654 -0.017671 1.073023 H -0.919253 -0.401852 0.363039 Water-30water-NPT-pos-1_00026 FINAL SINGLE POINT ENERGY -76.373323474653 Magnitude (Debye) : 1.94564 O -0.077020 0.005412 0.180636 H 0.357079 0.027882 1.094821 H -0.942691 -0.401521 0.357075 Water-30water-NPT-pos-1_00027 FINAL SINGLE POINT ENERGY -76.373723753279 Magnitude (Debye) : 1.91685 O -0.078566 -0.000450 0.190949 H 0.338037 0.072229 1.099265 H -0.962105 -0.399858 0.348996 Water-30water-NPT-pos-1_00028 FINAL SINGLE POINT ENERGY -76.374826147854 Magnitude (Debye) : 1.88165 O -0.080223 -0.006322 0.202141 H 0.313232 0.114058 1.089489 H -0.973283 -0.395336 0.339269 Water-30water-NPT-pos-1_00029 FINAL SINGLE POINT ENERGY -76.375325780437 Magnitude (Debye) : 1.84440 O -0.082244 -0.012199 0.213629 H 0.285688 0.153146 1.073512 H -0.975155 -0.387785 0.328793 Water-30water-NPT-pos-1_00030 FINAL SINGLE POINT ENERGY -76.374783229052 Magnitude (Debye) : 1.81137 O -0.084752 -0.018096 0.224626 H 0.259844 0.190929 1.062714 H -0.970204 -0.378452 0.318729 Water-30water-NPT-pos-1_00031 FINAL SINGLE POINT ENERGY -76.374472207168 Magnitude (Debye) : 1.78954 O -0.087616 -0.024014 0.234482 H 0.239075 0.229754 1.066455 H -0.964031 -0.369705 0.310277 Water-30water-NPT-pos-1_00032 FINAL SINGLE POINT ENERGY -76.374691565612 Magnitude (Debye) : 1.78336 O -0.090391 -0.029837 0.243140 H 0.222863 0.270321 1.085084 H -0.963416 -0.364151 0.304480 Water-30water-NPT-pos-1_00033 FINAL SINGLE POINT ENERGY -76.374443664550 Magnitude (Debye) : 1.79133 O -0.092578 -0.035328 0.251123 H 0.207296 0.310191 1.110090 H -0.972545 -0.363168 0.302006 Water-30water-NPT-pos-1_00034 FINAL SINGLE POINT ENERGY -76.373605430670 Magnitude (Debye) : 1.80772 O -0.094017 -0.040296 0.259081 H 0.188242 0.345388 1.131177 H -0.989897 -0.365878 0.303036 Water-30water-NPT-pos-1_00035 FINAL SINGLE POINT ENERGY -76.372993914246 Magnitude (Debye) : 1.82698 O -0.094949 -0.044695 0.267454 H 0.163375 0.372645 1.141426 H -1.009245 -0.369767 0.307349 Water-30water-NPT-pos-1_00036 FINAL SINGLE POINT ENERGY -76.373432652788 Magnitude (Debye) : 1.84582 O -0.095789 -0.048600 0.276381 H 0.132492 0.390587 1.138654 H -1.023579 -0.372262 0.314462 Water-30water-NPT-pos-1_00037 FINAL SINGLE POINT ENERGY -76.374708536591 Magnitude (Debye) : 1.86273 O -0.096911 -0.052169 0.285715 H 0.097182 0.400257 1.125390 H -1.028292 -0.371883 0.323701 Water-30water-NPT-pos-1_00038 FINAL SINGLE POINT ENERGY -76.375582853720 Magnitude (Debye) : 1.87779 O -0.098533 -0.055631 0.295053 H 0.060295 0.405380 1.108548 H -1.022588 -0.368685 0.334231 Water-30water-NPT-pos-1_00039 FINAL SINGLE POINT ENERGY -76.375437952048 Magnitude (Debye) : 1.89313 O -0.100644 -0.059249 0.303846 H 0.025084 0.411733 1.097746 H -1.009807 -0.364302 0.345138 Water-30water-NPT-pos-1_00040 FINAL SINGLE POINT ENERGY -76.375193127039 Magnitude (Debye) : 1.91213 O -0.102964 -0.063164 0.311700 H -0.006089 0.424388 1.100454 H -0.996808 -0.361640 0.355582 Water-30water-NPT-pos-1_00041 FINAL SINGLE POINT ENERGY -76.375322791450 Magnitude (Debye) : 1.93606 O -0.105051 -0.067217 0.318715 H -0.032553 0.443857 1.116290 H -0.991403 -0.363879 0.364963 Water-30water-NPT-pos-1_00042 FINAL SINGLE POINT ENERGY -76.375233828678 Magnitude (Debye) : 1.96124 O -0.106630 -0.071026 0.325439 H -0.054729 0.465727 1.137515 H -0.997668 -0.372789 0.372916 Water-30water-NPT-pos-1_00043 FINAL SINGLE POINT ENERGY -76.374550936773 Magnitude (Debye) : 1.98107 O -0.107848 -0.074283 0.332485 H -0.073151 0.484158 1.154987 H -1.012737 -0.387580 0.379134 Water-30water-NPT-pos-1_00044 FINAL SINGLE POINT ENERGY -76.373788706082 Magnitude (Debye) : 1.98996 O -0.109162 -0.076889 0.340250 H -0.088122 0.494912 1.162571 H -1.028922 -0.405559 0.383345 Water-30water-NPT-pos-1_00045 FINAL SINGLE POINT ENERGY -76.373851571232 Magnitude (Debye) : 1.98517 O -0.111034 -0.078934 0.348824 H -0.099769 0.496508 1.158412 H -1.038468 -0.423740 0.385460 Water-30water-NPT-pos-1_00046 FINAL SINGLE POINT ENERGY -76.374776551065 Magnitude (Debye) : 1.96679 O -0.113731 -0.080640 0.357999 H -0.108160 0.490523 1.145015 H -1.036720 -0.440032 0.385646 Water-30water-NPT-pos-1_00047 FINAL SINGLE POINT ENERGY -76.375490684220 Magnitude (Debye) : 1.93759 O -0.117258 -0.082328 0.367308 H -0.113397 0.481566 1.128948 H -1.023228 -0.453813 0.384289 Water-30water-NPT-pos-1_00048 FINAL SINGLE POINT ENERGY -76.375372195324 Magnitude (Debye) : 1.90322 O -0.121352 -0.084338 0.376146 H -0.115683 0.476226 1.119224 H -1.001882 -0.466211 0.381901 Water-30water-NPT-pos-1_00049 FINAL SINGLE POINT ENERGY -76.375172525553 Magnitude (Debye) : 1.87117 O -0.125522 -0.086828 0.384058 H -0.115382 0.479707 1.122805 H -0.980180 -0.480012 0.379046 Water-30water-NPT-pos-1_00050 FINAL SINGLE POINT ENERGY -76.375285408433 Magnitude (Debye) : 1.84721 O -0.129209 -0.089571 0.391060 H -0.113166 0.491658 1.139405 H -0.966514 -0.498609 0.376325 Water-30water-NPT-pos-1_00051 FINAL SINGLE POINT ENERGY -76.375125268480 Magnitude (Debye) : 1.83178 O -0.132086 -0.092105 0.397586 H -0.110127 0.506280 1.161972 H -0.965148 -0.523650 0.374464 Water-30water-NPT-pos-1_00052 FINAL SINGLE POINT ENERGY -76.374208031033 Magnitude (Debye) : 1.82125 O -0.134265 -0.094124 0.404119 H -0.107582 0.516574 1.182183 H -0.972958 -0.553112 0.374411 Water-30water-NPT-pos-1_00053 FINAL SINGLE POINT ENERGY -76.373044404737 Magnitude (Debye) : 1.81216 O -0.136154 -0.095621 0.410931 H -0.106697 0.517721 1.194491 H -0.982079 -0.582273 0.377212 Water-30water-NPT-pos-1_00054 FINAL SINGLE POINT ENERGY -76.372741806681 Magnitude (Debye) : 1.80325 O -0.138157 -0.096795 0.418035 H -0.108212 0.508199 1.197307 H -0.984994 -0.606403 0.383699 Water-30water-NPT-pos-1_00055 FINAL SINGLE POINT ENERGY -76.373540076842 Magnitude (Debye) : 1.79496 O -0.140500 -0.097940 0.425212 H -0.112327 0.489877 1.193071 H -0.977528 -0.622663 0.394251 Water-30water-NPT-pos-1_00056 FINAL SINGLE POINT ENERGY -76.374425750179 Magnitude (Debye) : 1.78923 O -0.143182 -0.099369 0.432055 H -0.118709 0.467653 1.187913 H -0.959735 -0.630924 0.408730 Water-30water-NPT-pos-1_00057 FINAL SINGLE POINT ENERGY -76.374610253482 Magnitude (Debye) : 1.79008 O -0.145970 -0.101310 0.438088 H -0.126649 0.447991 1.189961 H -0.935961 -0.634077 0.426557 Water-30water-NPT-pos-1_00058 FINAL SINGLE POINT ENERGY -76.374557906335 Magnitude (Debye) : 1.80286 O -0.148424 -0.103708 0.443019 H -0.135374 0.435532 1.205049 H -0.914056 -0.637727 0.446968 Water-30water-NPT-pos-1_00059 FINAL SINGLE POINT ENERGY -76.374927639812 Magnitude (Debye) : 1.82999 O -0.150079 -0.106153 0.446992 H -0.144329 0.429825 1.232200 H -0.902206 -0.648097 0.469398 Water-30water-NPT-pos-1_00060 FINAL SINGLE POINT ENERGY -76.375392024787 Magnitude (Debye) : 1.86736 O -0.150794 -0.108192 0.450524 H -0.153161 0.426168 1.264308 H -0.903284 -0.667895 0.493575 Water-30water-NPT-pos-1_00061 FINAL SINGLE POINT ENERGY -76.374971842312 Magnitude (Debye) : 1.90682 O -0.150920 -0.109703 0.454201 H -0.161529 0.419346 1.293059 H -0.912236 -0.693988 0.519030 Water-30water-NPT-pos-1_00062 FINAL SINGLE POINT ENERGY -76.373933465247 Magnitude (Debye) : 1.94102 O -0.151042 -0.110892 0.458464 H -0.168993 0.406183 1.312620 H -0.920175 -0.720007 0.544691 Water-30water-NPT-pos-1_00063 FINAL SINGLE POINT ENERGY -76.373593449300 Magnitude (Debye) : 1.96533 O -0.151649 -0.112074 0.463514 H -0.174999 0.386213 1.320915 H -0.919714 -0.740319 0.569086 Water-30water-NPT-pos-1_00064 FINAL SINGLE POINT ENERGY -76.374366478490 Magnitude (Debye) : 1.97779 O -0.152985 -0.113550 0.469287 H -0.178960 0.361548 1.319843 H -0.907314 -0.752095 0.590790 Water-30water-NPT-pos-1_00065 FINAL SINGLE POINT ENERGY -76.375198104923 Magnitude (Debye) : 1.97916 O -0.155029 -0.115535 0.475466 H -0.180347 0.336435 1.315048 H -0.883685 -0.755956 0.608810 Water-30water-NPT-pos-1_00066 FINAL SINGLE POINT ENERGY -76.375012827911 Magnitude (Debye) : 1.97345 O -0.157508 -0.118085 0.481565 H -0.178725 0.316138 1.314419 H -0.853601 -0.756149 0.622901 Water-30water-NPT-pos-1_00067 FINAL SINGLE POINT ENERGY -76.374304322600 Magnitude (Debye) : 1.96703 O -0.159958 -0.120988 0.487167 H -0.173753 0.304646 1.324217 H -0.824942 -0.760000 0.633765 Water-30water-NPT-pos-1_00068 FINAL SINGLE POINT ENERGY -76.374435801023 Magnitude (Debye) : 1.96446 O -0.161928 -0.123785 0.492219 H -0.165292 0.302248 1.344576 H -0.805407 -0.775085 0.642739 Water-30water-NPT-pos-1_00069 FINAL SINGLE POINT ENERGY -76.375171770915 Magnitude (Debye) : 1.96452 O -0.163278 -0.126114 0.497093 H -0.153650 0.305554 1.369366 H -0.797216 -0.803889 0.650713 Water-30water-NPT-pos-1_00070 FINAL SINGLE POINT ENERGY -76.374945982075 Magnitude (Debye) : 1.96161 O -0.164281 -0.128009 0.502339 H -0.139685 0.309886 1.390587 H -0.795408 -0.841243 0.657396 Water-30water-NPT-pos-1_00071 FINAL SINGLE POINT ENERGY -76.373826169054 Magnitude (Debye) : 1.95065 O -0.165354 -0.129797 0.508371 H -0.124557 0.311476 1.402386 H -0.792214 -0.878137 0.661943 Water-30water-NPT-pos-1_00072 FINAL SINGLE POINT ENERGY -76.373377354007 Magnitude (Debye) : 1.92960 O -0.166794 -0.131838 0.515316 H -0.109375 0.308445 1.402663 H -0.781670 -0.906783 0.663857 Water-30water-NPT-pos-1_00073 FINAL SINGLE POINT ENERGY -76.374281619312 Magnitude (Debye) : 1.89919 O -0.168698 -0.134389 0.522989 H -0.094909 0.301033 1.393325 H -0.761266 -0.923072 0.663318 Water-30water-NPT-pos-1_00074 FINAL SINGLE POINT ENERGY -76.375458892801 Magnitude (Debye) : 1.86270 O -0.170981 -0.137553 0.530939 H -0.081386 0.291494 1.379968 H -0.732008 -0.927327 0.661192 Water-30water-NPT-pos-1_00075 FINAL SINGLE POINT ENERGY -76.375420363523 Magnitude (Debye) : 1.82648 O -0.173397 -0.141223 0.538559 H -0.068430 0.283422 1.370468 H -0.698135 -0.924653 0.658950 Water-30water-NPT-pos-1_00076 FINAL SINGLE POINT ENERGY -76.374370450959 Magnitude (Debye) : 1.79934 O -0.175580 -0.145004 0.545317 H -0.055397 0.279952 1.371534 H -0.666258 -0.924448 0.658494 Water-30water-NPT-pos-1_00077 FINAL SINGLE POINT ENERGY -76.374068632065 Magnitude (Debye) : 1.78818 O -0.177164 -0.148293 0.551048 H -0.042160 0.281432 1.384508 H -0.642537 -0.936648 0.661657 Water-30water-NPT-pos-1_00078 FINAL SINGLE POINT ENERGY -76.374648616345 Magnitude (Debye) : 1.79278 O -0.178027 -0.150720 0.556035 H -0.029602 0.284910 1.404700 H -0.628304 -0.964313 0.669312 Water-30water-NPT-pos-1_00079 FINAL SINGLE POINT ENERGY -76.374299214935 Magnitude (Debye) : 1.80723 O -0.178366 -0.152457 0.560778 H -0.019181 0.286120 1.425040 H -0.619128 -1.000426 0.680984 Water-30water-NPT-pos-1_00080 FINAL SINGLE POINT ENERGY -76.373029421483 Magnitude (Debye) : 1.82516 O -0.178497 -0.153997 0.565713 H -0.012135 0.281707 1.439822 H -0.608849 -1.033703 0.695414 Water-30water-NPT-pos-1_00081 FINAL SINGLE POINT ENERGY -76.372625616723 Magnitude (Debye) : 1.84241 O -0.178652 -0.155804 0.571062 H -0.008991 0.270308 1.446394 H -0.593127 -1.055210 0.711226 Water-30water-NPT-pos-1_00082 FINAL SINGLE POINT ENERGY -76.373881590589 Magnitude (Debye) : 1.85695 O -0.178943 -0.158163 0.576798 H -0.009413 0.252743 1.445534 H -0.570367 -1.060972 0.727282 Water-30water-NPT-pos-1_00083 FINAL SINGLE POINT ENERGY -76.375583977686 Magnitude (Debye) : 1.86892 O -0.179378 -0.161140 0.582670 H -0.012251 0.231781 1.441249 H -0.541534 -1.052503 0.742906 Water-30water-NPT-pos-1_00084 FINAL SINGLE POINT ENERGY -76.375887596942 Magnitude (Debye) : 1.88127 O -0.179867 -0.164532 0.588268 H -0.015797 0.211453 1.439694 H -0.509811 -1.036957 0.758136 Water-30water-NPT-pos-1_00085 FINAL SINGLE POINT ENERGY -76.374877435247 Magnitude (Debye) : 1.89916 O -0.180234 -0.167836 0.593190 H -0.018438 0.195584 1.446483 H -0.479796 -1.026096 0.773876 Water-30water-NPT-pos-1_00086 FINAL SINGLE POINT ENERGY -76.374689978944 Magnitude (Debye) : 1.92590 O -0.180306 -0.170463 0.597296 H -0.019488 0.185969 1.463089 H -0.455325 -1.031160 0.791312 Water-30water-NPT-pos-1_00087 FINAL SINGLE POINT ENERGY -76.375425402452 Magnitude (Debye) : 1.95838 O -0.180052 -0.172229 0.600877 H -0.019487 0.181719 1.485588 H -0.436709 -1.054304 0.810287 Water-30water-NPT-pos-1_00088 FINAL SINGLE POINT ENERGY -76.374952445253 Magnitude (Debye) : 1.98846 O -0.179601 -0.173547 0.604515 H -0.019654 0.180422 1.507229 H -0.420947 -1.086681 0.828560 Water-30water-NPT-pos-1_00089 FINAL SINGLE POINT ENERGY -76.373365346174 Magnitude (Debye) : 2.00841 O -0.179103 -0.175052 0.608762 H -0.021116 0.179753 1.521985 H -0.404627 -1.115983 0.843191 Water-30water-NPT-pos-1_00090 FINAL SINGLE POINT ENERGY -76.372630904869 Magnitude (Debye) : 2.01387 O -0.178650 -0.177226 0.613915 H -0.024483 0.178425 1.526609 H -0.385734 -1.133111 0.852032 Water-30water-NPT-pos-1_00091 FINAL SINGLE POINT ENERGY -76.373665363113 Magnitude (Debye) : 2.00382 O -0.178271 -0.180290 0.619952 H -0.029728 0.176499 1.521308 H -0.363822 -1.134354 0.854269 Water-30water-NPT-pos-1_00092 FINAL SINGLE POINT ENERGY -76.375299829988 Magnitude (Debye) : 1.98022 O -0.177951 -0.184189 0.626553 H -0.036246 0.175391 1.509707 H -0.339680 -1.121716 0.850518 Water-30water-NPT-pos-1_00093 FINAL SINGLE POINT ENERGY -76.375612726366 Magnitude (Debye) : 1.94858 O -0.177649 -0.188570 0.633171 H -0.043065 0.177536 1.497967 H -0.314978 -1.103017 0.842804 Water-30water-NPT-pos-1_00094 FINAL SINGLE POINT ENERGY -76.374684538213 Magnitude (Debye) : 1.91759 O -0.177300 -0.192801 0.639209 H -0.049291 0.185388 1.492368 H -0.291695 -1.090695 0.834241 Water-30water-NPT-pos-1_00095 FINAL SINGLE POINT ENERGY -76.374796124869 Magnitude (Debye) : 1.89482 O -0.176848 -0.196216 0.644312 H -0.054665 0.199718 1.495785 H -0.271079 -1.096137 0.827809 Water-30water-NPT-pos-1_00096 FINAL SINGLE POINT ENERGY -76.375842831896 Magnitude (Debye) : 1.88145 O -0.176285 -0.198623 0.648577 H -0.059751 0.218512 1.505887 H -0.252762 -1.120548 0.824626 Water-30water-NPT-pos-1_00097 FINAL SINGLE POINT ENERGY -76.375398776922 Magnitude (Debye) : 1.87287 O -0.175637 -0.200435 0.652416 H -0.065508 0.237746 1.517067 H -0.235383 -1.153466 0.823881 Water-30water-NPT-pos-1_00098 FINAL SINGLE POINT ENERGY -76.373604027794 Magnitude (Debye) : 1.86398 O -0.174921 -0.202249 0.656233 H -0.072702 0.253294 1.523862 H -0.217857 -1.181305 0.824392 Water-30water-NPT-pos-1_00099 FINAL SINGLE POINT ENERGY -76.372643642912 Magnitude (Debye) : 1.85232 O -0.174133 -0.204489 0.660222 H -0.081647 0.262414 1.523158 H -0.199798 -1.194443 0.825559 Water-30water-NPT-pos-1_00100 FINAL SINGLE POINT ENERGY -76.373564640293 Magnitude (Debye) : 1.83796 O -0.173263 -0.207322 0.664326 H -0.092201 0.264423 1.514958 H -0.181314 -1.189316 0.827459 Water-30water-NPT-pos-1_00101 FINAL SINGLE POINT ENERGY -76.375124554557 Magnitude (Debye) : 1.82319 O -0.172313 -0.210663 0.668261 H -0.103907 0.260825 1.502365 H -0.162698 -1.168640 0.830770 Water-30water-NPT-pos-1_00102 FINAL SINGLE POINT ENERGY -76.375270619026 Magnitude (Debye) : 1.81317 O -0.171304 -0.214154 0.671576 H -0.116197 0.254964 1.490836 H -0.144133 -1.141420 0.836817 Water-30water-NPT-pos-1_00103 FINAL SINGLE POINT ENERGY -76.374220987633 Magnitude (Debye) : 1.81508 O -0.170283 -0.217188 0.673789 H -0.128668 0.250767 1.486121 H -0.125366 -1.121332 0.847525 Water-30water-NPT-pos-1_00104 FINAL SINGLE POINT ENERGY -76.374549915848 Magnitude (Debye) : 1.83363 O -0.169302 -0.219210 0.674634 H -0.141283 0.250632 1.491085 H -0.105709 -1.119889 0.864615 Water-30water-NPT-pos-1_00105 FINAL SINGLE POINT ENERGY -76.375886165710 Magnitude (Debye) : 1.86607 O -0.168377 -0.220216 0.674279 H -0.154277 0.253958 1.503659 H -0.084798 -1.136847 0.887906 Water-30water-NPT-pos-1_00106 FINAL SINGLE POINT ENERGY -76.375568496462 Magnitude (Debye) : 1.90366 O -0.167456 -0.220776 0.673263 H -0.167846 0.257907 1.518121 H -0.063297 -1.160554 0.914799 Water-30water-NPT-pos-1_00107 FINAL SINGLE POINT ENERGY -76.373884955184 Magnitude (Debye) : 1.93751 O -0.166457 -0.221549 0.672194 H -0.181970 0.259477 1.528289 H -0.042535 -1.177636 0.941735 Water-30water-NPT-pos-1_00108 FINAL SINGLE POINT ENERGY -76.373042609903 Magnitude (Debye) : 1.96208 O -0.165313 -0.222970 0.671497 H -0.196470 0.257043 1.530011 H -0.023760 -1.179451 0.965659 Water-30water-NPT-pos-1_00109 FINAL SINGLE POINT ENERGY -76.373976652904 Magnitude (Debye) : 1.97508 O -0.163993 -0.225212 0.671315 H -0.211181 0.250951 1.522260 H -0.007621 -1.163462 0.984726 Water-30water-NPT-pos-1_00110 FINAL SINGLE POINT ENERGY -76.375355366032 Magnitude (Debye) : 1.97722 O -0.162510 -0.228199 0.671491 H -0.226159 0.243540 1.507315 H 0.006158 -1.133113 0.998713 Water-30water-NPT-pos-1_00111 FINAL SINGLE POINT ENERGY -76.375149552244 Magnitude (Debye) : 1.97270 O -0.160936 -0.231599 0.671599 H -0.241835 0.238694 1.490082 H 0.019049 -1.097618 1.009445 Water-30water-NPT-pos-1_00112 FINAL SINGLE POINT ENERGY -76.373750278253 Magnitude (Debye) : 1.96861 O -0.159394 -0.234855 0.671071 H -0.258974 0.240601 1.476039 H 0.033713 -1.070168 1.020773 Water-30water-NPT-pos-1_00113 FINAL SINGLE POINT ENERGY -76.373920099526 Magnitude (Debye) : 1.97047 O -0.158019 -0.237458 0.669524 H -0.278263 0.251618 1.468021 H 0.052825 -1.061469 1.036616 Water-30water-NPT-pos-1_00114 FINAL SINGLE POINT ENERGY -76.375314356075 Magnitude (Debye) : 1.97685 O -0.156839 -0.239376 0.667100 H -0.299709 0.270645 1.464161 H 0.076766 -1.071183 1.057322 Water-30water-NPT-pos-1_00115 FINAL SINGLE POINT ENERGY -76.375168643124 Magnitude (Debye) : 1.98064 O -0.155753 -0.241048 0.664400 H -0.322423 0.293735 1.459286 H 0.102963 -1.088519 1.079071 Water-30water-NPT-pos-1_00116 FINAL SINGLE POINT ENERGY -76.373645555209 Magnitude (Debye) : 1.97530 O -0.154621 -0.242964 0.662069 H -0.345010 0.316253 1.448173 H 0.127773 -1.101047 1.097151 Water-30water-NPT-pos-1_00117 FINAL SINGLE POINT ENERGY -76.372928076095 Magnitude (Debye) : 1.95801 O -0.153345 -0.245418 0.660490 H -0.366172 0.334746 1.427857 H 0.148346 -1.100544 1.108532 Water-30water-NPT-pos-1_00118 FINAL SINGLE POINT ENERGY -76.374020076481 Magnitude (Debye) : 1.92941 O -0.151884 -0.248494 0.659700 H -0.385185 0.347870 1.398387 H 0.163360 -1.084216 1.112557 Water-30water-NPT-pos-1_00119 FINAL SINGLE POINT ENERGY -76.375672871743 Magnitude (Debye) : 1.89305 O -0.150259 -0.252096 0.659414 H -0.402182 0.356669 1.362632 H 0.173347 -1.054570 1.111068 Water-30water-NPT-pos-1_00120 FINAL SINGLE POINT ENERGY -76.375798720171 Magnitude (Debye) : 1.85574 O -0.148570 -0.255942 0.659073 H -0.418211 0.364290 1.325395 H 0.181000 -1.019230 1.108595 Water-30water-NPT-pos-1_00121 FINAL SINGLE POINT ENERGY -76.374534020025 Magnitude (Debye) : 1.82678 O -0.147008 -0.259586 0.657989 H -0.434823 0.374677 1.291628 H 0.190940 -0.989396 1.111931 Water-30water-NPT-pos-1_00122 FINAL SINGLE POINT ENERGY -76.374465313276 Magnitude (Debye) : 1.81332 O -0.145778 -0.262622 0.655668 H -0.453052 0.390228 1.264144 H 0.207454 -0.974099 1.127228 Water-30water-NPT-pos-1_00123 FINAL SINGLE POINT ENERGY -76.375393920290 Magnitude (Debye) : 1.81525 O -0.144918 -0.265052 0.652178 H -0.472444 0.409941 1.242405 H 0.230562 -0.972555 1.155127 Water-30water-NPT-pos-1_00124 FINAL SINGLE POINT ENERGY -76.374782228525 Magnitude (Debye) : 1.82643 O -0.144257 -0.267257 0.648118 H -0.491104 0.429932 1.223560 H 0.255500 -0.974993 1.190106 Water-30water-NPT-pos-1_00125 FINAL SINGLE POINT ENERGY -76.372918690036 Magnitude (Debye) : 1.84032 O -0.143585 -0.269634 0.644196 H -0.506703 0.445724 1.204474 H 0.276399 -0.970776 1.224955 Water-30water-NPT-pos-1_00126 FINAL SINGLE POINT ENERGY -76.372048055936 Magnitude (Debye) : 1.85311 O -0.142761 -0.272411 0.640916 H -0.517502 0.454287 1.183140 H 0.289166 -0.953340 1.254255 Water-30water-NPT-pos-1_00127 FINAL SINGLE POINT ENERGY -76.373232840440 Magnitude (Debye) : 1.86367 O -0.141728 -0.275667 0.638488 H -0.522980 0.455068 1.159172 H 0.292301 -0.920904 1.275440 Water-30water-NPT-pos-1_00128 FINAL SINGLE POINT ENERGY -76.375285505592 Magnitude (Debye) : 1.87299 O -0.140506 -0.279386 0.636822 H -0.524086 0.450256 1.133710 H 0.287023 -0.876005 1.289177 Water-30water-NPT-pos-1_00129 FINAL SINGLE POINT ENERGY -76.376026441543 Magnitude (Debye) : 1.88441 O -0.139206 -0.283462 0.635537 H -0.523118 0.444379 1.108894 H 0.277306 -0.824940 1.299808 Water-30water-NPT-pos-1_00130 FINAL SINGLE POINT ENERGY -76.375171799315 Magnitude (Debye) : 1.90296 O -0.138037 -0.287708 0.634060 H -0.523002 0.442856 1.086827 H 0.269226 -0.776242 1.315025 Water-30water-NPT-pos-1_00131 FINAL SINGLE POINT ENERGY -76.374935667470 Magnitude (Debye) : 1.93173 O -0.137224 -0.291944 0.631936 H -0.525889 0.449415 1.068198 H 0.268220 -0.736689 1.342221 Water-30water-NPT-pos-1_00132 FINAL SINGLE POINT ENERGY -76.375532190527 Magnitude (Debye) : 1.96744 O -0.136828 -0.296130 0.629292 H -0.531912 0.463885 1.051483 H 0.275039 -0.706872 1.381861 Water-30water-NPT-pos-1_00133 FINAL SINGLE POINT ENERGY -76.374819629852 Magnitude (Debye) : 2.00150 O -0.136716 -0.300323 0.626868 H -0.539270 0.482437 1.033628 H 0.285382 -0.682154 1.426044 Water-30water-NPT-pos-1_00134 FINAL SINGLE POINT ENERGY -76.372853473744 Magnitude (Debye) : 2.02556 O -0.136717 -0.304531 0.625538 H -0.545479 0.499987 1.011595 H 0.293676 -0.657456 1.464475 Water-30water-NPT-pos-1_00135 FINAL SINGLE POINT ENERGY -76.371676827779 Magnitude (Debye) : 2.03498 O -0.136724 -0.308690 0.625903 H -0.548594 0.512551 0.983509 H 0.295976 -0.629895 1.489643 Water-30water-NPT-pos-1_00136 FINAL SINGLE POINT ENERGY -76.372499628772 Magnitude (Debye) : 2.02874 O -0.136702 -0.312737 0.628175 H -0.547866 0.518535 0.948998 H 0.290749 -0.598918 1.498529 Water-30water-NPT-pos-1_00137 FINAL SINGLE POINT ENERGY -76.374442702648 Magnitude (Debye) : 2.00884 O -0.136683 -0.316666 0.632175 H -0.543912 0.519115 0.908979 H 0.278947 -0.565812 1.492960 Water-30water-NPT-pos-1_00138 FINAL SINGLE POINT ENERGY -76.375435440697 Magnitude (Debye) : 1.98048 O -0.136778 -0.320533 0.637359 H -0.538516 0.517884 0.865110 H 0.264016 -0.533234 1.479880 Water-30water-NPT-pos-1_00139 FINAL SINGLE POINT ENERGY -76.374862434603 Magnitude (Debye) : 1.95173 O -0.137197 -0.324426 0.642909 H -0.533905 0.519442 0.819036 H 0.251420 -0.504447 1.470710 Water-30water-NPT-pos-1_00140 FINAL SINGLE POINT ENERGY -76.374808783563 Magnitude (Debye) : 1.93006 O -0.138187 -0.328406 0.648047 H -0.531497 0.526898 0.771750 H 0.246339 -0.481694 1.476930 Water-30water-NPT-pos-1_00141 FINAL SINGLE POINT ENERGY -76.375876823378 Magnitude (Debye) : 1.91713 O -0.139847 -0.332479 0.652554 H -0.530829 0.539652 0.723671 H 0.249652 -0.464452 1.501718 Water-30water-NPT-pos-1_00142 FINAL SINGLE POINT ENERGY -76.375680800978 Magnitude (Debye) : 1.90861 O -0.142050 -0.336582 0.656899 H -0.529731 0.553605 0.675361 H 0.256857 -0.449846 1.537156 Water-30water-NPT-pos-1_00143 FINAL SINGLE POINT ENERGY -76.373733934034 Magnitude (Debye) : 1.89918 O -0.144588 -0.340589 0.661759 H -0.525543 0.563526 0.627983 H 0.261667 -0.434800 1.571300 Water-30water-NPT-pos-1_00144 FINAL SINGLE POINT ENERGY -76.372102321565 Magnitude (Debye) : 1.88618 O -0.147313 -0.344386 0.667595 H -0.516306 0.565477 0.583119 H 0.259364 -0.417327 1.595006 Water-30water-NPT-pos-1_00145 FINAL SINGLE POINT ENERGY -76.372413050688 Magnitude (Debye) : 1.86983 O -0.150156 -0.347942 0.674549 H -0.501368 0.558155 0.542272 H 0.247822 -0.396615 1.604065 Water-30water-NPT-pos-1_00146 FINAL SINGLE POINT ENERGY -76.374232185349 Magnitude (Debye) : 1.85242 O -0.153125 -0.351358 0.682475 H -0.481482 0.543276 0.506325 H 0.227488 -0.372729 1.599311 Water-30water-NPT-pos-1_00147 FINAL SINGLE POINT ENERGY -76.375613453335 Magnitude (Debye) : 1.83835 O -0.156302 -0.354866 0.690976 H -0.458539 0.525224 0.475110 H 0.201207 -0.346250 1.586608 Water-30water-NPT-pos-1_00148 FINAL SINGLE POINT ENERGY -76.375421098849 Magnitude (Debye) : 1.83389 O -0.159856 -0.358784 0.699446 H -0.434914 0.509684 0.447387 H 0.173690 -0.317773 1.576358 Water-30water-NPT-pos-1_00149 FINAL SINGLE POINT ENERGY -76.375125075480 Magnitude (Debye) : 1.84444 O -0.163992 -0.363385 0.707254 H -0.412454 0.501106 0.421512 H 0.149706 -0.287389 1.579956 Water-30water-NPT-pos-1_00150 FINAL SINGLE POINT ENERGY -76.375870704504 Magnitude (Debye) : 1.86996 O -0.168814 -0.368731 0.714156 H -0.391682 0.500156 0.396653 H 0.131010 -0.254894 1.602039 Water-30water-NPT-pos-1_00151 FINAL SINGLE POINT ENERGY -76.375818338647 Magnitude (Debye) : 1.90384 O -0.174244 -0.374576 0.720518 H -0.371938 0.503411 0.373521 H 0.115237 -0.220939 1.636172 Water-30water-NPT-pos-1_00152 FINAL SINGLE POINT ENERGY -76.373993332902 Magnitude (Debye) : 1.93744 O -0.180127 -0.380471 0.726985 H -0.352258 0.505565 0.353872 H 0.098446 -0.187489 1.670442 Water-30water-NPT-pos-1_00153 FINAL SINGLE POINT ENERGY -76.372033615496 Magnitude (Debye) : 1.96424 O -0.186349 -0.385985 0.734091 H -0.332101 0.502083 0.339362 H 0.077718 -0.157063 1.694767 Water-30water-NPT-pos-1_00154 FINAL SINGLE POINT ENERGY -76.371764677578 Magnitude (Debye) : 1.98088 O -0.192862 -0.390851 0.742123 H -0.311574 0.490832 0.330672 H 0.051893 -0.131870 1.703741 Water-30water-NPT-pos-1_00155 FINAL SINGLE POINT ENERGY -76.373297560175 Magnitude (Debye) : 1.98661 O -0.199679 -0.395039 0.751138 H -0.291305 0.472625 0.327055 H 0.021375 -0.113246 1.696859 Water-30water-NPT-pos-1_00156 FINAL SINGLE POINT ENERGY -76.375017684519 Magnitude (Debye) : 1.98319 O -0.206868 -0.398766 0.760985 H -0.272168 0.450979 0.326258 H -0.012218 -0.101220 1.678444 Water-30water-NPT-pos-1_00157 FINAL SINGLE POINT ENERGY -76.375229412800 Magnitude (Debye) : 1.97534 O -0.214553 -0.402453 0.771275 H -0.254931 0.430928 0.325011 H -0.046421 -0.094072 1.657628 Water-30water-NPT-pos-1_00158 FINAL SINGLE POINT ENERGY -76.374419656748 Magnitude (Debye) : 1.96954 O -0.222886 -0.406576 0.781411 H -0.239977 0.416678 0.320344 H -0.078619 -0.088446 1.646784 Water-30water-NPT-pos-1_00159 FINAL SINGLE POINT ENERGY -76.374688026202 Magnitude (Debye) : 1.96994 O -0.231977 -0.411397 0.790844 H -0.227275 0.409103 0.311308 H -0.107302 -0.081107 1.655598 Water-30water-NPT-pos-1_00160 FINAL SINGLE POINT ENERGY -76.375543140706 Magnitude (Debye) : 1.97456 O -0.241816 -0.416749 0.799503 H -0.216661 0.405285 0.299685 H -0.132943 -0.071899 1.683473 Water-30water-NPT-pos-1_00161 FINAL SINGLE POINT ENERGY -76.374952273031 Magnitude (Debye) : 1.97727 O -0.252309 -0.422151 0.807816 H -0.208091 0.400583 0.288935 H -0.157177 -0.064016 1.720111 Water-30water-NPT-pos-1_00162 FINAL SINGLE POINT ENERGY -76.373322967622 Magnitude (Debye) : 1.97266 O -0.263364 -0.427134 0.816328 H -0.201659 0.391167 0.282408 H -0.181381 -0.061291 1.753402 Water-30water-NPT-pos-1_00163 FINAL SINGLE POINT ENERGY -76.372547933809 Magnitude (Debye) : 1.95834 O -0.274934 -0.431459 0.825432 H -0.197422 0.375516 0.282033 H -0.206163 -0.066142 1.774871 Water-30water-NPT-pos-1_00164 FINAL SINGLE POINT ENERGY -76.373477129530 Magnitude (Debye) : 1.93469 O -0.287019 -0.435173 0.835321 H -0.195221 0.354867 0.287725 H -0.231498 -0.079065 1.781020 Water-30water-NPT-pos-1_00165 FINAL SINGLE POINT ENERGY -76.375159837275 Magnitude (Debye) : 1.90448 O -0.299658 -0.438587 0.845987 H -0.194568 0.332889 0.297429 H -0.256961 -0.098666 1.773416 Water-30water-NPT-pos-1_00166 FINAL SINGLE POINT ENERGY -76.375856351807 Magnitude (Debye) : 1.87326 O -0.312916 -0.442201 0.857167 H -0.194701 0.314448 0.307893 H -0.281938 -0.121742 1.758930 Water-30water-NPT-pos-1_00167 FINAL SINGLE POINT ENERGY -76.375131557066 Magnitude (Debye) : 1.84883 O -0.326851 -0.446540 0.868280 H -0.194881 0.303383 0.316347 H -0.305859 -0.143689 1.749196 Water-30water-NPT-pos-1_00168 FINAL SINGLE POINT ENERGY -76.374811971410 Magnitude (Debye) : 1.83750 O -0.341473 -0.451925 0.878591 H -0.194846 0.300336 0.322312 H -0.328447 -0.160106 1.756175 Water-30water-NPT-pos-1_00169 FINAL SINGLE POINT ENERGY -76.375569316769 Magnitude (Debye) : 1.83976 O -0.356727 -0.458276 0.887741 H -0.195014 0.302585 0.327965 H -0.349804 -0.169617 1.783302 Water-30water-NPT-pos-1_00170 FINAL SINGLE POINT ENERGY -76.375375883406 Magnitude (Debye) : 1.85080 O -0.372523 -0.465186 0.896050 H -0.196219 0.305942 0.336678 H -0.370152 -0.174726 1.821995 Water-30water-NPT-pos-1_00171 FINAL SINGLE POINT ENERGY -76.373811229083 Magnitude (Debye) : 1.86456 O -0.388780 -0.472193 0.904170 H -0.199235 0.306875 0.351155 H -0.389606 -0.179332 1.859023 Water-30water-NPT-pos-1_00172 FINAL SINGLE POINT ENERGY -76.372638577315 Magnitude (Debye) : 1.87664 O -0.405453 -0.479006 0.912670 H -0.204395 0.303708 0.372358 H -0.408184 -0.186459 1.884107 Water-30water-NPT-pos-1_00173 FINAL SINGLE POINT ENERGY -76.373148610559 Magnitude (Debye) : 1.88477 O -0.422529 -0.485553 0.921893 H -0.211409 0.296963 0.399279 H -0.425888 -0.197620 1.892375 Water-30water-NPT-pos-1_00174 FINAL SINGLE POINT ENERGY -76.374846764711 Magnitude (Debye) : 1.88874 O -0.440027 -0.491968 0.931928 H -0.219405 0.289050 0.429322 H -0.442783 -0.212867 1.884546 Water-30water-NPT-pos-1_00175 FINAL SINGLE POINT ENERGY -76.375983713919 Magnitude (Debye) : 1.89087 O -0.457981 -0.498530 0.942552 H -0.227202 0.283234 0.459202 H -0.459039 -0.230809 1.867071 Water-30water-NPT-pos-1_00176 FINAL SINGLE POINT ENERGY -76.375494771661 Magnitude (Debye) : 1.89570 O -0.476407 -0.505547 0.953182 H -0.233856 0.281892 0.486237 H -0.474931 -0.248716 1.851814 Water-30water-NPT-pos-1_00177 FINAL SINGLE POINT ENERGY -76.374862182147 Magnitude (Debye) : 1.90749 O -0.495277 -0.513205 0.963024 H -0.239207 0.284948 0.509453 H -0.490749 -0.263467 1.852356 Water-30water-NPT-pos-1_00178 FINAL SINGLE POINT ENERGY -76.375543122955 Magnitude (Debye) : 1.92635 O -0.514514 -0.521413 0.971637 H -0.244004 0.289813 0.529688 H -0.506704 -0.273871 1.874985 Water-30water-NPT-pos-1_00179 FINAL SINGLE POINT ENERGY -76.375761631147 Magnitude (Debye) : 1.94743 O -0.534013 -0.529809 0.979340 H -0.249475 0.292854 0.548680 H -0.522977 -0.282023 1.912944 Water-30water-NPT-pos-1_00180 FINAL SINGLE POINT ENERGY -76.374371479473 Magnitude (Debye) : 1.96435 O -0.553672 -0.537984 0.986888 H -0.256704 0.291094 0.567959 H -0.539794 -0.291467 1.952716 Water-30water-NPT-pos-1_00181 FINAL SINGLE POINT ENERGY -76.372852295194 Magnitude (Debye) : 1.97235 O -0.573428 -0.545686 0.994968 H -0.266157 0.283256 0.588154 H -0.557380 -0.304935 1.982751 Water-30water-NPT-pos-1_00182 FINAL SINGLE POINT ENERGY -76.372787416965 Magnitude (Debye) : 1.96934 O -0.593263 -0.552880 1.003992 H -0.277467 0.270098 0.608811 H -0.575900 -0.323644 1.996808 Water-30water-NPT-pos-1_00183 FINAL SINGLE POINT ENERGY -76.374220584911 Magnitude (Debye) : 1.95563 O -0.613208 -0.559720 1.014074 H -0.289490 0.254139 0.628606 H -0.595432 -0.347415 1.994208 Water-30water-NPT-pos-1_00184 FINAL SINGLE POINT ENERGY -76.375728977513 Magnitude (Debye) : 1.93415 O -0.633324 -0.566486 1.025007 H -0.300696 0.238699 0.645896 H -0.615965 -0.374870 1.979816 Water-30water-NPT-pos-1_00185 FINAL SINGLE POINT ENERGY -76.375810665837 Magnitude (Debye) : 1.91051 O -0.653669 -0.573471 1.036214 H -0.309841 0.226332 0.659507 H -0.637387 -0.403618 1.964017 Water-30water-NPT-pos-1_00186 FINAL SINGLE POINT ENERGY -76.375083484547 Magnitude (Debye) : 1.89129 O -0.674256 -0.580860 1.046845 H -0.316631 0.217440 0.669461 H -0.659496 -0.430860 1.960440 Water-30water-NPT-pos-1_00187 FINAL SINGLE POINT ENERGY -76.375438765474 Magnitude (Debye) : 1.88031 O -0.695040 -0.588646 1.056248 H -0.321849 0.210229 0.677107 H -0.682071 -0.454729 1.978238 Water-30water-NPT-pos-1_00188 FINAL SINGLE POINT ENERGY -76.375925891625 Magnitude (Debye) : 1.87651 O -0.715938 -0.596652 1.064518 H -0.326833 0.201992 0.684529 H -0.704924 -0.475187 2.013888 Water-30water-NPT-pos-1_00189 FINAL SINGLE POINT ENERGY -76.374827264937 Magnitude (Debye) : 1.87620 O -0.736880 -0.604670 1.072352 H -0.332740 0.190571 0.693653 H -0.727841 -0.493118 2.054336 Water-30water-NPT-pos-1_00190 FINAL SINGLE POINT ENERGY -76.373069735990 Magnitude (Debye) : 1.87592 O -0.757837 -0.612596 1.080494 H -0.340014 0.175198 0.705584 H -0.750515 -0.509098 2.086549 Water-30water-NPT-pos-1_00191 FINAL SINGLE POINT ENERGY -76.372505299463 Magnitude (Debye) : 1.87381 O -0.778829 -0.620439 1.089420 H -0.348179 0.156645 0.720389 H -0.772612 -0.523205 2.102577 Water-30water-NPT-pos-1_00192 FINAL SINGLE POINT ENERGY -76.373692631278 Magnitude (Debye) : 1.86982 O -0.799907 -0.628291 1.099285 H -0.355976 0.136838 0.737253 H -0.793860 -0.535270 2.100379 Water-30water-NPT-pos-1_00193 FINAL SINGLE POINT ENERGY -76.375451079919 Magnitude (Debye) : 1.86595 O -0.821134 -0.636269 1.109907 H -0.361860 0.117976 0.754917 H -0.814099 -0.545024 2.083818 Water-30water-NPT-pos-1_00194 FINAL SINGLE POINT ENERGY -76.375908388011 Magnitude (Debye) : 1.86634 O -0.842544 -0.644452 1.120730 H -0.364730 0.101418 0.772236 H -0.833303 -0.552028 2.062760 Water-30water-NPT-pos-1_00195 FINAL SINGLE POINT ENERGY -76.375088544639 Magnitude (Debye) : 1.87555 O -0.864104 -0.652839 1.130894 H -0.364520 0.086953 0.788628 H -0.851515 -0.555570 2.051420 Water-30water-NPT-pos-1_00196 FINAL SINGLE POINT ENERGY -76.375190993543 Magnitude (Debye) : 1.89543 O -0.885720 -0.661338 1.139671 H -0.362217 0.073014 0.804158 H -0.868769 -0.555015 2.061218 Water-30water-NPT-pos-1_00197 FINAL SINGLE POINT ENERGY -76.375944975612 Magnitude (Debye) : 1.92312 O -0.907261 -0.669762 1.147081 H -0.359333 0.057625 0.819262 H -0.885140 -0.550705 2.091170 Water-30water-NPT-pos-1_00198 FINAL SINGLE POINT ENERGY -76.375201068420 Magnitude (Debye) : 1.95248 O -0.928591 -0.677871 1.153860 H -0.357209 0.039290 0.834329 H -0.900852 -0.544182 2.128941 Water-30water-NPT-pos-1_00199 FINAL SINGLE POINT ENERGY -76.373337049288 Magnitude (Debye) : 1.97742 O -0.949604 -0.685450 1.160844 H -0.356512 0.017438 0.849377 H -0.916259 -0.537366 2.160850 Water-30water-NPT-pos-1_00200 FINAL SINGLE POINT ENERGY -76.372241463868 Magnitude (Debye) : 1.99401 O -0.970230 -0.692349 1.168597 H -0.357019 -0.007544 0.863932 H -0.931727 -0.531867 2.177993 Water-30water-NPT-pos-1_00201 FINAL SINGLE POINT ENERGY -76.372882929229 Magnitude (Debye) : 2.00081 O -0.990435 -0.698486 1.177330 H -0.357756 -0.034589 0.877122 H -0.947579 -0.528749 2.177297 Water-30water-NPT-pos-1_00202 FINAL SINGLE POINT ENERGY -76.374509652204 Magnitude (Debye) : 1.99860 O -1.010208 -0.703827 1.186919 H -0.357473 -0.062468 0.887931 H -0.964069 -0.528361 2.161276 Water-30water-NPT-pos-1_00203 FINAL SINGLE POINT ENERGY -76.375309415001 Magnitude (Debye) : 1.99041 O -1.029531 -0.708377 1.196888 H -0.355307 -0.090372 0.895536 H -0.981309 -0.530041 2.138026 Water-30water-NPT-pos-1_00204 FINAL SINGLE POINT ENERGY -76.374562443348 Magnitude (Debye) : 1.98095 O -1.048360 -0.712177 1.206437 H -0.351314 -0.118251 0.899588 H -0.999148 -0.531918 2.120424 Water-30water-NPT-pos-1_00205 FINAL SINGLE POINT ENERGY -76.374190988057 Magnitude (Debye) : 1.97439 O -1.066612 -0.715268 1.214731 H -0.346525 -0.146668 0.900367 H -1.017193 -0.531551 2.121266 Water-30water-NPT-pos-1_00206 FINAL SINGLE POINT ENERGY -76.375165651475 Magnitude (Debye) : 1.97137 O -1.084169 -0.717610 1.221493 H -0.342455 -0.176300 0.898714 H -1.035139 -0.527759 2.143874 Water-30water-NPT-pos-1_00207 FINAL SINGLE POINT ENERGY -76.375384883513 Magnitude (Debye) : 1.96886 O -1.100912 -0.719051 1.227231 H -0.340398 -0.207442 0.895760 H -1.052954 -0.521564 2.178836 Water-30water-NPT-pos-1_00208 FINAL SINGLE POINT ENERGY -76.374117632548 Magnitude (Debye) : 1.96300 O -1.116770 -0.719425 1.232753 H -0.340894 -0.239801 0.892552 H -1.070602 -0.514891 2.212086 Water-30water-NPT-pos-1_00209 FINAL SINGLE POINT ENERGY -76.372955411613 Magnitude (Debye) : 1.95149 O -1.131742 -0.718626 1.238683 H -0.343566 -0.272604 0.889772 H -1.087806 -0.509183 2.232821 Water-30water-NPT-pos-1_00210 FINAL SINGLE POINT ENERGY -76.373290403977 Magnitude (Debye) : 1.93416 O -1.145878 -0.716625 1.245310 H -0.347334 -0.304859 0.887674 H -1.104096 -0.504995 2.235953 Water-30water-NPT-pos-1_00211 FINAL SINGLE POINT ENERGY -76.374873663933 Magnitude (Debye) : 1.91287 O -1.159259 -0.713456 1.252583 H -0.350915 -0.335671 0.886230 H -1.118948 -0.501974 2.222180 Water-30water-NPT-pos-1_00212 FINAL SINGLE POINT ENERGY -76.376004501050 Magnitude (Debye) : 1.89161 O -1.171958 -0.709226 1.260106 H -0.353416 -0.364490 0.885370 H -1.131844 -0.498729 2.198022 Water-30water-NPT-pos-1_00213 FINAL SINGLE POINT ENERGY -76.375443999694 Magnitude (Debye) : 1.87588 O -1.184020 -0.704113 1.267144 H -0.354740 -0.391173 0.885171 H -1.142254 -0.492672 2.175470 Water-30water-NPT-pos-1_00214 FINAL SINGLE POINT ENERGY -76.374727655590 Magnitude (Debye) : 1.87038 O -1.195458 -0.698336 1.272853 H -0.355505 -0.415830 0.885902 H -1.149639 -0.480592 2.168157 Water-30water-NPT-pos-1_00215 FINAL SINGLE POINT ENERGY -76.375482602465 Magnitude (Debye) : 1.87636 O -1.206264 -0.692036 1.276864 H -0.356536 -0.438548 0.887926 H -1.153680 -0.460703 2.182044 Water-30water-NPT-pos-1_00216 FINAL SINGLE POINT ENERGY -76.375865199007 Magnitude (Debye) : 1.89083 O -1.216418 -0.685172 1.279644 H -0.358332 -0.459232 0.891545 H -1.154601 -0.434343 2.209754 Water-30water-NPT-pos-1_00217 FINAL SINGLE POINT ENERGY -76.374596315260 Magnitude (Debye) : 1.90875 O -1.225902 -0.677603 1.282075 H -0.360873 -0.477661 0.896843 H -1.153113 -0.404777 2.237460 Water-30water-NPT-pos-1_00218 FINAL SINGLE POINT ENERGY -76.373050130394 Magnitude (Debye) : 1.92556 O -1.234709 -0.669198 1.284895 H -0.363745 -0.493632 0.903611 H -1.150084 -0.375110 2.253877 Water-30water-NPT-pos-1_00219 FINAL SINGLE POINT ENERGY -76.372839824033 Magnitude (Debye) : 1.93863 O -1.242838 -0.659891 1.288493 H -0.366433 -0.507084 0.911414 H -1.146316 -0.347338 2.253415 Water-30water-NPT-pos-1_00220 FINAL SINGLE POINT ENERGY -76.374112200169 Magnitude (Debye) : 1.94736 O -1.250294 -0.649701 1.292922 H -0.368606 -0.518169 0.919703 H -1.142467 -0.322122 2.236071 Water-30water-NPT-pos-1_00221 FINAL SINGLE POINT ENERGY -76.375530974882 Magnitude (Debye) : 1.95287 O -1.257089 -0.638743 1.297924 H -0.370316 -0.527237 0.927918 H -1.138951 -0.298564 2.206933 Water-30water-NPT-pos-1_00222 FINAL SINGLE POINT ENERGY -76.375647986751 Magnitude (Debye) : 1.95756 O -1.263263 -0.627264 1.302962 H -0.372007 -0.534756 0.935520 H -1.135770 -0.273927 2.175611 Water-30water-NPT-pos-1_00223 FINAL SINGLE POINT ENERGY -76.374934031745 Magnitude (Debye) : 1.96416 O -1.268884 -0.615611 1.307361 H -0.374311 -0.541202 0.942016 H -1.132467 -0.244037 2.153783 Water-30water-NPT-pos-1_00224 FINAL SINGLE POINT ENERGY -76.375043946111 Magnitude (Debye) : 1.97374 O -1.274015 -0.604087 1.310688 H -0.377727 -0.546944 0.946994 H -1.128719 -0.205608 2.148974 Water-30water-NPT-pos-1_00225 FINAL SINGLE POINT ENERGY -76.375416928104 Magnitude (Debye) : 1.98434 O -1.278662 -0.592748 1.313114 H -0.382363 -0.552170 0.950197 H -1.125306 -0.159384 2.158756 Water-30water-NPT-pos-1_00226 FINAL SINGLE POINT ENERGY -76.374560581308 Magnitude (Debye) : 1.99188 O -1.282785 -0.581409 1.315252 H -0.387896 -0.556915 0.951543 H -1.123941 -0.109978 2.173348 Water-30water-NPT-pos-1_00227 FINAL SINGLE POINT ENERGY -76.372953849637 Magnitude (Debye) : 1.99261 O -1.286355 -0.569819 1.317707 H -0.393753 -0.561152 0.951112 H -1.126169 -0.062892 2.182843 Water-30water-NPT-pos-1_00228 FINAL SINGLE POINT ENERGY -76.372106632757 Magnitude (Debye) : 1.98452 O -1.289379 -0.557801 1.320835 H -0.399405 -0.564866 0.949149 H -1.132712 -0.022350 2.181145 Water-30water-NPT-pos-1_00229 FINAL SINGLE POINT ENERGY -76.372815220434 Magnitude (Debye) : 1.96747 O -1.291899 -0.545299 1.324716 H -0.404636 -0.568061 0.946088 H -1.143465 0.009439 2.166494 Water-30water-NPT-pos-1_00230 FINAL SINGLE POINT ENERGY -76.374549339269 Magnitude (Debye) : 1.94294 O -1.293983 -0.532400 1.329190 H -0.409638 -0.570710 0.942542 H -1.157688 0.032594 2.140918 Water-30water-NPT-pos-1_00231 FINAL SINGLE POINT ENERGY -76.375871811470 Magnitude (Debye) : 1.91397 O -1.295726 -0.519362 1.333880 H -0.414902 -0.572703 0.939222 H -1.174186 0.049901 2.109842 Water-30water-NPT-pos-1_00232 FINAL SINGLE POINT ENERGY -76.375849251099 Magnitude (Debye) : 1.88488 O -1.297250 -0.506616 1.338227 H -0.420917 -0.573828 0.936798 H -1.191499 0.066891 2.081469 Water-30water-NPT-pos-1_00233 FINAL SINGLE POINT ENERGY -76.375405927815 Magnitude (Debye) : 1.86013 O -1.298686 -0.494656 1.341657 H -0.427783 -0.573778 0.935729 H -1.208300 0.090174 2.064235 Water-30water-NPT-pos-1_00234 FINAL SINGLE POINT ENERGY -76.375623120195 Magnitude (Debye) : 1.84262 O -1.300148 -0.483768 1.343917 H -0.434885 -0.572192 0.936178 H -1.224001 0.123092 2.061668 Water-30water-NPT-pos-1_00235 FINAL SINGLE POINT ENERGY -76.375487817620 Magnitude (Debye) : 1.83269 O -1.301728 -0.473831 1.345264 H -0.440891 -0.568717 0.938035 H -1.238822 0.162437 2.069490 Water-30water-NPT-pos-1_00236 FINAL SINGLE POINT ENERGY -76.374220827320 Magnitude (Debye) : 1.82841 O -1.303508 -0.464448 1.346215 H -0.444248 -0.563077 0.941095 H -1.253131 0.200727 2.079361 Water-30water-NPT-pos-1_00237 FINAL SINGLE POINT ENERGY -76.372835991907 Magnitude (Debye) : 1.82693 O -1.305544 -0.455236 1.347197 H -0.443989 -0.555098 0.945352 H -1.266986 0.230774 2.084238 Water-30water-NPT-pos-1_00238 FINAL SINGLE POINT ENERGY -76.372621728831 Magnitude (Debye) : 1.82599 O -1.307841 -0.445979 1.348402 H -0.440312 -0.544676 0.951227 H -1.280188 0.248209 2.080619 Water-30water-NPT-pos-1_00239 FINAL SINGLE POINT ENERGY -76.373714843769 Magnitude (Debye) : 1.82481 O -1.310348 -0.436666 1.349782 H -0.434541 -0.531761 0.959505 H -1.292534 0.252152 2.068582 Water-30water-NPT-pos-1_00240 FINAL SINGLE POINT ENERGY -76.375017720384 Magnitude (Debye) : 1.82406 O -1.312987 -0.427508 1.351084 H -0.428508 -0.516399 0.971006 H -1.304038 0.245358 2.051461 Water-30water-NPT-pos-1_00241 FINAL SINGLE POINT ENERGY -76.375320597606 Magnitude (Debye) : 1.82568 O -1.315682 -0.418916 1.351878 H -0.423731 -0.498789 0.986176 H -1.315055 0.234106 2.035581 Water-30water-NPT-pos-1_00242 FINAL SINGLE POINT ENERGY -76.374982445953 Magnitude (Debye) : 1.83232 O -1.318392 -0.411403 1.351657 H -0.420746 -0.479286 1.004827 H -1.326290 0.226568 2.028865 Water-30water-NPT-pos-1_00243 FINAL SINGLE POINT ENERGY -76.375382384002 Magnitude (Debye) : 1.84631 O -1.321126 -0.405297 1.350111 H -0.418796 -0.458343 1.026177 H -1.338642 0.228306 2.036609 Water-30water-NPT-pos-1_00244 FINAL SINGLE POINT ENERGY -76.375997004103 Magnitude (Debye) : 1.86783 O -1.323952 -0.400485 1.347394 H -0.416122 -0.436413 1.049172 H -1.352839 0.237820 2.056992 Water-30water-NPT-pos-1_00245 FINAL SINGLE POINT ENERGY -76.375527998852 Magnitude (Debye) : 1.89381 O -1.326960 -0.396503 1.344019 H -0.410934 -0.413898 1.072952 H -1.369102 0.248027 2.082388 Water-30water-NPT-pos-1_00246 FINAL SINGLE POINT ENERGY -76.374392602394 Magnitude (Debye) : 1.91924 O -1.330180 -0.392864 1.340505 H -0.402665 -0.391172 1.097210 H -1.387184 0.251471 2.104704 Water-30water-NPT-pos-1_00247 FINAL SINGLE POINT ENERGY -76.373810125109 Magnitude (Debye) : 1.93968 O -1.333541 -0.389243 1.337174 H -0.392592 -0.368680 1.122175 H -1.406661 0.243517 2.118758 Water-30water-NPT-pos-1_00248 FINAL SINGLE POINT ENERGY -76.374268401577 Magnitude (Debye) : 1.95244 O -1.336890 -0.385512 1.334122 H -0.383316 -0.346987 1.148273 H -1.427266 0.222979 2.122968 Water-30water-NPT-pos-1_00249 FINAL SINGLE POINT ENERGY -76.375192748761 Magnitude (Debye) : 1.95682 O -1.340053 -0.381739 1.331248 H -0.377543 -0.326720 1.175719 H -1.449216 0.191875 2.119211 Water-30water-NPT-pos-1_00250 FINAL SINGLE POINT ENERGY -76.375608084928 Magnitude (Debye) : 1.95414 O -1.342885 -0.378163 1.328257 H -0.376934 -0.308421 1.204297 H -1.473449 0.154924 2.112651 Water-30water-NPT-pos-1_00251 FINAL SINGLE POINT ENERGY -76.375421010949 Magnitude (Debye) : 1.94779 O -1.345293 -0.375125 1.324725 H -0.381431 -0.292371 1.233421 H -1.501613 0.118199 2.110672 Water-30water-NPT-pos-1_00252 FINAL SINGLE POINT ENERGY -76.375560850875 Magnitude (Debye) : 1.94218 O -1.347286 -0.372882 1.320312 H -0.389158 -0.278496 1.262404 H -1.535384 0.086225 2.119257 Water-30water-NPT-pos-1_00253 FINAL SINGLE POINT ENERGY -76.375959614424 Magnitude (Debye) : 1.94030 O -1.349022 -0.371436 1.315059 H -0.397018 -0.266392 1.290798 H -1.575042 0.059150 2.138099 Water-30water-NPT-pos-1_00254 FINAL SINGLE POINT ENERGY -76.375592414439 Magnitude (Debye) : 1.94190 O -1.350781 -0.370560 1.309403 H -0.402031 -0.255531 1.318630 H -1.618589 0.033432 2.160155 Water-30water-NPT-pos-1_00255 FINAL SINGLE POINT ENERGY -76.374555072035 Magnitude (Debye) : 1.94396 O -1.352824 -0.369990 1.303885 H -0.402933 -0.245556 1.346323 H -1.662538 0.005113 2.176409 Water-30water-NPT-pos-1_00256 FINAL SINGLE POINT ENERGY -76.373876424215 Magnitude (Debye) : 1.94297 O -1.355257 -0.369541 1.298906 H -0.400989 -0.236471 1.374366 H -1.703436 -0.028037 2.180240 Water-30water-NPT-pos-1_00257 FINAL SINGLE POINT ENERGY -76.374170750197 Magnitude (Debye) : 1.93666 O -1.358006 -0.369142 1.294638 H -0.399344 -0.228587 1.402972 H -1.739015 -0.066196 2.169122 Water-30water-NPT-pos-1_00258 FINAL SINGLE POINT ENERGY -76.375058629404 Magnitude (Debye) : 1.92477 O -1.360880 -0.368837 1.291007 H -0.401441 -0.222280 1.431984 H -1.768922 -0.107860 2.144919 Water-30water-NPT-pos-1_00259 FINAL SINGLE POINT ENERGY -76.375566819288 Magnitude (Debye) : 1.90923 O -1.363617 -0.368767 1.287689 H -0.409576 -0.217755 1.461048 H -1.795211 -0.150358 2.113710 Water-30water-NPT-pos-1_00260 FINAL SINGLE POINT ENERGY -76.375394048024 Magnitude (Debye) : 1.89396 O -1.365932 -0.369118 1.284165 H -0.424079 -0.214893 1.489868 H -1.822192 -0.190687 2.084443 Water-30water-NPT-pos-1_00261 FINAL SINGLE POINT ENERGY -76.375478165547 Magnitude (Debye) : 1.88395 O -1.367648 -0.370042 1.279951 H -0.443160 -0.213204 1.518492 H -1.854462 -0.226799 2.064925 Water-30water-NPT-pos-1_00262 FINAL SINGLE POINT ENERGY -76.376000760637 Magnitude (Debye) : 1.88291 O -1.368884 -0.371592 1.274928 H -0.463442 -0.211893 1.547514 H -1.893289 -0.258481 2.056419 Water-30water-NPT-pos-1_00263 FINAL SINGLE POINT ENERGY -76.375915884532 Magnitude (Debye) : 1.89083 O -1.370079 -0.373743 1.269402 H -0.481337 -0.210100 1.577918 H -1.935035 -0.286686 2.052877 Water-30water-NPT-pos-1_00264 FINAL SINGLE POINT ENERGY -76.375149236748 Magnitude (Debye) : 1.90384 O -1.371706 -0.376457 1.263836 H -0.494960 -0.207273 1.610448 H -1.973740 -0.312281 2.045980 Water-30water-NPT-pos-1_00265 FINAL SINGLE POINT ENERGY -76.374594431545 Magnitude (Debye) : 1.91693 O -1.374001 -0.379700 1.258613 H -0.505330 -0.203422 1.644848 H -2.004504 -0.335555 2.029790 Water-30water-NPT-pos-1_00266 FINAL SINGLE POINT ENERGY -76.374713984706 Magnitude (Debye) : 1.92637 O -1.376891 -0.383432 1.253955 H -0.515749 -0.199024 1.679684 H -2.025257 -0.356385 2.002355 Water-30water-NPT-pos-1_00267 FINAL SINGLE POINT ENERGY -76.375111303555 Magnitude (Debye) : 1.93065 O -1.380073 -0.387619 1.249883 H -0.529941 -0.194703 1.712907 H -2.037409 -0.374530 1.965722 Water-30water-NPT-pos-1_00268 FINAL SINGLE POINT ENERGY -76.375047328977 Magnitude (Debye) : 1.93052 O -1.383090 -0.392233 1.246190 H -0.550388 -0.190907 1.742654 H -2.045972 -0.389844 1.925387 Water-30water-NPT-pos-1_00269 FINAL SINGLE POINT ENERGY -76.374678107234 Magnitude (Debye) : 1.92875 O -1.385442 -0.397260 1.242500 H -0.577540 -0.187718 1.767894 H -2.058517 -0.402415 1.888652 Water-30water-NPT-pos-1_00270 FINAL SINGLE POINT ENERGY -76.375044410337 Magnitude (Debye) : 1.92916 O -1.386814 -0.402702 1.238466 H -0.609735 -0.184758 1.788843 H -2.081554 -0.412509 1.860880 Water-30water-NPT-pos-1_00271 FINAL SINGLE POINT ENERGY -76.375856017421 Magnitude (Debye) : 1.93455 O -1.387356 -0.408595 1.234020 H -0.643666 -0.181190 1.807081 H -2.115622 -0.420379 1.841506 Water-30water-NPT-pos-1_00272 FINAL SINGLE POINT ENERGY -76.375823283093 Magnitude (Debye) : 1.94442 O -1.387665 -0.414997 1.229366 H -0.675491 -0.175902 1.825072 H -2.154648 -0.426140 1.824726 Water-30water-NPT-pos-1_00273 FINAL SINGLE POINT ENERGY -76.375080111106 Magnitude (Debye) : 1.95535 O -1.388404 -0.421954 1.224783 H -0.702520 -0.167980 1.844901 H -2.190401 -0.429888 1.804006 Water-30water-NPT-pos-1_00274 FINAL SINGLE POINT ENERGY -76.374631255783 Magnitude (Debye) : 1.96311 O -1.389960 -0.429458 1.220520 H -0.724576 -0.157293 1.866841 H -2.216725 -0.431826 1.775261 Water-30water-NPT-pos-1_00275 FINAL SINGLE POINT ENERGY -76.374779249780 Magnitude (Debye) : 1.96470 O -1.392334 -0.437433 1.216777 H -0.743853 -0.144678 1.888957 H -2.231352 -0.432296 1.737588 Water-30water-NPT-pos-1_00276 FINAL SINGLE POINT ENERGY -76.374950491887 Magnitude (Debye) : 1.95919 O -1.395202 -0.445765 1.213651 H -0.763430 -0.131576 1.908136 H -2.236435 -0.431683 1.692940 Water-30water-NPT-pos-1_00277 FINAL SINGLE POINT ENERGY -76.374578763848 Magnitude (Debye) : 1.94792 O -1.398007 -0.454352 1.211082 H -0.785794 -0.119430 1.921549 H -2.238428 -0.430265 1.645426 Water-30water-NPT-pos-1_00278 FINAL SINGLE POINT ENERGY -76.374219191535 Magnitude (Debye) : 1.93400 O -1.400114 -0.463135 1.208881 H -0.812073 -0.109200 1.927705 H -2.246279 -0.428068 1.599758 Water-30water-NPT-pos-1_00279 FINAL SINGLE POINT ENERGY -76.374909079433 Magnitude (Debye) : 1.92134 O -1.401126 -0.472122 1.206854 H -0.841841 -0.101027 1.926974 H -2.266461 -0.424917 1.558641 Water-30water-NPT-pos-1_00280 FINAL SINGLE POINT ENERGY -76.375908996045 Magnitude (Debye) : 1.91293 O -1.401222 -0.481376 1.204905 H -0.873275 -0.094027 1.921726 H -2.297587 -0.420787 1.521021 Water-30water-NPT-pos-1_00281 FINAL SINGLE POINT ENERGY -76.375828995532 Magnitude (Debye) : 1.90945 O -1.401072 -0.490996 1.202978 H -0.903708 -0.086373 1.915856 H -2.331164 -0.416081 1.483598 Water-30water-NPT-pos-1_00282 FINAL SINGLE POINT ENERGY -76.375084330689 Magnitude (Debye) : 1.90904 O -1.401412 -0.501075 1.200987 H -0.930737 -0.075997 1.913327 H -2.357488 -0.411490 1.443565 Water-30water-NPT-pos-1_00283 FINAL SINGLE POINT ENERGY -76.374887305500 Magnitude (Debye) : 1.90883 O -1.402681 -0.511650 1.198884 H -0.953563 -0.061864 1.916029 H -2.370232 -0.407672 1.399798 Water-30water-NPT-pos-1_00284 FINAL SINGLE POINT ENERGY -76.375316853966 Magnitude (Debye) : 1.90675 O -1.404884 -0.522648 1.196744 H -0.973481 -0.044903 1.922561 H -2.368080 -0.404969 1.352682 Water-30water-NPT-pos-1_00285 FINAL SINGLE POINT ENERGY -76.375398658350 Magnitude (Debye) : 1.90245 O -1.407631 -0.533931 1.194745 H -0.992970 -0.027657 1.929202 H -2.354962 -0.403160 1.303497 Water-30water-NPT-pos-1_00286 FINAL SINGLE POINT ENERGY -76.374668530912 Magnitude (Debye) : 1.89711 O -1.410264 -0.545375 1.193068 H -1.014293 -0.013034 1.932036 H -2.339324 -0.401302 1.253642 Water-30water-NPT-pos-1_00287 FINAL SINGLE POINT ENERGY -76.374185675287 Magnitude (Debye) : 1.89288 O -1.412090 -0.556936 1.191847 H -1.038649 -0.003147 1.928566 H -2.331006 -0.397929 1.203740 Water-30water-NPT-pos-1_00288 FINAL SINGLE POINT ENERGY -76.374941626918 Magnitude (Debye) : 1.89202 O -1.412781 -0.568634 1.191123 H -1.065990 0.001406 1.918457 H -2.335080 -0.391983 1.153290 Water-30water-NPT-pos-1_00289 FINAL SINGLE POINT ENERGY -76.375810748787 Magnitude (Debye) : 1.89601 O -1.412623 -0.580511 1.190786 H -1.095182 0.001845 1.903659 H -2.347651 -0.383859 1.101606 Water-30water-NPT-pos-1_00290 FINAL SINGLE POINT ENERGY -76.375523981812 Magnitude (Debye) : 1.90436 O -1.412309 -0.592630 1.190547 H -1.124372 0.001038 1.887957 H -2.359114 -0.375248 1.048984 Water-30water-NPT-pos-1_00291 FINAL SINGLE POINT ENERGY -76.374725527558 Magnitude (Debye) : 1.91482 O -1.412506 -0.605080 1.190041 H -1.151663 0.002466 1.875629 H -2.360504 -0.368040 0.996699 Water-30water-NPT-pos-1_00292 FINAL SINGLE POINT ENERGY -76.374664823903 Magnitude (Debye) : 1.92461 O -1.413588 -0.617909 1.189019 H -1.175986 0.008315 1.869275 H -2.346994 -0.363506 0.946184 Water-30water-NPT-pos-1_00293 FINAL SINGLE POINT ENERGY -76.375309924312 Magnitude (Debye) : 1.93183 O -1.415558 -0.631038 1.187494 H -1.197512 0.017833 1.868249 H -2.318625 -0.361940 0.898187 Water-30water-NPT-pos-1_00294 FINAL SINGLE POINT ENERGY -76.375571413514 Magnitude (Debye) : 1.93586 O -1.418090 -0.644296 1.185736 H -1.217199 0.027595 1.869263 H -2.279914 -0.362486 0.852127 Water-30water-NPT-pos-1_00295 FINAL SINGLE POINT ENERGY -76.375022658211 Magnitude (Debye) : 1.93727 O -1.420654 -0.657535 1.184156 H -1.236010 0.033401 1.868502 H -2.238571 -0.363141 0.805777 Water-30water-NPT-pos-1_00296 FINAL SINGLE POINT ENERGY -76.374671607863 Magnitude (Debye) : 1.93730 O -1.422745 -0.670704 1.183138 H -1.254468 0.032154 1.863412 H -2.202299 -0.361453 0.755985 Water-30water-NPT-pos-1_00297 FINAL SINGLE POINT ENERGY -76.375250933601 Magnitude (Debye) : 1.93726 O -1.424173 -0.683810 1.182828 H -1.272607 0.022917 1.853507 H -2.174079 -0.356164 0.701028 Water-30water-NPT-pos-1_00298 FINAL SINGLE POINT ENERGY -76.375724828891 Magnitude (Debye) : 1.93777 O -1.425175 -0.696857 1.182987 H -1.290069 0.007252 1.840481 H -2.150316 -0.348438 0.642867 Water-30water-NPT-pos-1_00299 FINAL SINGLE POINT ENERGY -76.375152297960 Magnitude (Debye) : 1.93839 O -1.426198 -0.709878 1.183064 H -1.306274 -0.011109 1.827839 H -2.124228 -0.341127 0.586536 Water-30water-NPT-pos-1_00300 FINAL SINGLE POINT ENERGY -76.374268375307 Magnitude (Debye) : 1.93785 O -1.427623 -0.722969 1.182452 H -1.320686 -0.027560 1.819743 H -2.090261 -0.337106 0.537465 Water-30water-NPT-pos-1_00301 FINAL SINGLE POINT ENERGY -76.374330118294 Magnitude (Debye) : 1.93482 O -1.429618 -0.736216 1.180763 H -1.333140 -0.038977 1.818966 H -2.046041 -0.338174 0.499271 Water-30water-NPT-pos-1_00302 FINAL SINGLE POINT ENERGY -76.375260110646 Magnitude (Debye) : 1.92874 O -1.432122 -0.749590 1.178003 H -1.344001 -0.045738 1.825105 H -1.992472 -0.344561 0.472617 Water-30water-NPT-pos-1_00303 FINAL SINGLE POINT ENERGY -76.375774163592 Magnitude (Debye) : 1.92020 O -1.434883 -0.762985 1.174582 H -1.353970 -0.051438 1.834835 H -1.933174 -0.354664 0.454678 Water-30water-NPT-pos-1_00304 FINAL SINGLE POINT ENERGY -76.375264639749 Magnitude (Debye) : 1.91051 O -1.437551 -0.776343 1.171171 H -1.363731 -0.060595 1.843932 H -1.873344 -0.365122 0.439343 Water-30water-NPT-pos-1_00305 FINAL SINGLE POINT ENERGY -76.374802378035 Magnitude (Debye) : 1.90104 O -1.439824 -0.789725 1.168435 H -1.373744 -0.076442 1.849243 H -1.817587 -0.371969 0.419412 Water-30water-NPT-pos-1_00306 FINAL SINGLE POINT ENERGY -76.375334828104 Magnitude (Debye) : 1.89267 O -1.441606 -0.803215 1.166669 H -1.384205 -0.099784 1.849683 H -1.767352 -0.373135 0.391312 Water-30water-NPT-pos-1_00307 FINAL SINGLE POINT ENERGY -76.375852866292 Magnitude (Debye) : 1.88573 O -1.443018 -0.816829 1.165571 H -1.395109 -0.128781 1.846494 H -1.720584 -0.370197 0.358366 Water-30water-NPT-pos-1_00308 FINAL SINGLE POINT ENERGY -76.375338366570 Magnitude (Debye) : 1.87980 O -1.444246 -0.830565 1.164425 H -1.406335 -0.159458 1.842943 H -1.674159 -0.367108 0.328385 Water-30water-NPT-pos-1_00309 FINAL SINGLE POINT ENERGY -76.374532565588 Magnitude (Debye) : 1.87403 O -1.445407 -0.844477 1.162495 H -1.417783 -0.187152 1.843114 H -1.626093 -0.367648 0.308734 Water-30water-NPT-pos-1_00310 FINAL SINGLE POINT ENERGY -76.374646443209 Magnitude (Debye) : 1.86790 O -1.446517 -0.858631 1.159367 H -1.429491 -0.208892 1.849640 H -1.576020 -0.373870 0.303293 Water-30water-NPT-pos-1_00311 FINAL SINGLE POINT ENERGY -76.375438016170 Magnitude (Debye) : 1.86216 O -1.447530 -0.873018 1.155133 H -1.441599 -0.225216 1.861723 H -1.524693 -0.385544 0.311486 Water-30water-NPT-pos-1_00312 FINAL SINGLE POINT ENERGY -76.375609394159 Magnitude (Debye) : 1.85841 O -1.448385 -0.887598 1.150360 H -1.454167 -0.239633 1.875465 H -1.473219 -0.400041 0.328308 Water-30water-NPT-pos-1_00313 FINAL SINGLE POINT ENERGY -76.374898437598 Magnitude (Debye) : 1.85796 O -1.449070 -0.902406 1.145861 H -1.467066 -0.256325 1.886203 H -1.422245 -0.412840 0.345539 Water-30water-NPT-pos-1_00314 FINAL SINGLE POINT ENERGY -76.374658505904 Magnitude (Debye) : 1.86092 O -1.449631 -0.917549 1.142323 H -1.480048 -0.278119 1.890733 H -1.371447 -0.419540 0.355423 Water-30water-NPT-pos-1_00315 FINAL SINGLE POINT ENERGY -76.375416142708 Magnitude (Debye) : 1.86649 O -1.450131 -0.933060 1.139897 H -1.492901 -0.305546 1.888423 H -1.320112 -0.419062 0.355967 Water-30water-NPT-pos-1_00316 FINAL SINGLE POINT ENERGY -76.375797629563 Magnitude (Debye) : 1.87345 O -1.450552 -0.948829 1.138099 H -1.505606 -0.336748 1.881414 H -1.268489 -0.414847 0.352326 Water-30water-NPT-pos-1_00317 FINAL SINGLE POINT ENERGY -76.375140025432 Magnitude (Debye) : 1.88016 O -1.450763 -0.964718 1.136131 H -1.518416 -0.368089 1.874020 H -1.218162 -0.412410 0.352404 Water-30water-NPT-pos-1_00318 FINAL SINGLE POINT ENERGY -76.374504225808 Magnitude (Debye) : 1.88512 O -1.450597 -0.980665 1.133295 H -1.531812 -0.395729 1.870991 H -1.171127 -0.416314 0.362133 Water-30water-NPT-pos-1_00319 FINAL SINGLE POINT ENERGY -76.374906087422 Magnitude (Debye) : 1.88767 O -1.449937 -0.996645 1.129294 H -1.546232 -0.417840 1.874829 H -1.128749 -0.428702 0.383547 Water-30water-NPT-pos-1_00320 FINAL SINGLE POINT ENERGY -76.375745327332 Magnitude (Debye) : 1.88835 O -1.448789 -1.012614 1.124346 H -1.561704 -0.435854 1.884054 H -1.091000 -0.448857 0.414643 Water-30water-NPT-pos-1_00321 FINAL SINGLE POINT ENERGY -76.375777696879 Magnitude (Debye) : 1.88824 O -1.447315 -1.028565 1.119080 H -1.577739 -0.453453 1.894240 H -1.055965 -0.473270 0.449996 Water-30water-NPT-pos-1_00322 FINAL SINGLE POINT ENERGY -76.375109680145 Magnitude (Debye) : 1.88796 O -1.445800 -1.044599 1.114246 H -1.593599 -0.474379 1.900692 H -1.019981 -0.496623 0.482446 Water-30water-NPT-pos-1_00323 FINAL SINGLE POINT ENERGY -76.375090624877 Magnitude (Debye) : 1.88730 O -1.444516 -1.060857 1.110365 H -1.608681 -0.500789 1.900581 H -0.979389 -0.514479 0.506575 Water-30water-NPT-pos-1_00324 FINAL SINGLE POINT ENERGY -76.375776261682 Magnitude (Debye) : 1.88562 O -1.443514 -1.077353 1.107436 H -1.622820 -0.532606 1.893873 H -0.933547 -0.526515 0.522230 Water-30water-NPT-pos-1_00325 FINAL SINGLE POINT ENERGY -76.375774080755 Magnitude (Debye) : 1.88219 O -1.442541 -1.093959 1.104970 H -1.636465 -0.567582 1.883359 H -0.885897 -0.536701 0.534111 Water-30water-NPT-pos-1_00326 FINAL SINGLE POINT ENERGY -76.374844225842 Magnitude (Debye) : 1.87636 O -1.441184 -1.110557 1.102285 H -1.650648 -0.602089 1.873758 H -0.841774 -0.550176 0.547947 Water-30water-NPT-pos-1_00327 FINAL SINGLE POINT ENERGY -76.374245113487 Magnitude (Debye) : 1.86779 O -1.439085 -1.127113 1.098840 H -1.666531 -0.632769 1.869532 H -0.805595 -0.570467 0.567531 Water-30water-NPT-pos-1_00328 FINAL SINGLE POINT ENERGY -76.374722520044 Magnitude (Debye) : 1.85704 O -1.436096 -1.143631 1.094475 H -1.684553 -0.658451 1.872025 H -0.779255 -0.598420 0.593844 Water-30water-NPT-pos-1_00329 FINAL SINGLE POINT ENERGY -76.375422878809 Magnitude (Debye) : 1.84582 O -1.432364 -1.160122 1.089471 H -1.703854 -0.680712 1.878376 H -0.761486 -0.632114 0.625211 Water-30water-NPT-pos-1_00330 FINAL SINGLE POINT ENERGY -76.375266415219 Magnitude (Debye) : 1.83619 O -1.428303 -1.176660 1.084393 H -1.722601 -0.702526 1.883393 H -0.747777 -0.667262 0.657931 Water-30water-NPT-pos-1_00331 FINAL SINGLE POINT ENERGY -76.374652026491 Magnitude (Debye) : 1.82948 O -1.424465 -1.193415 1.079816 H -1.738909 -0.726427 1.882486 H -0.731548 -0.698458 0.687595 Water-30water-NPT-pos-1_00332 FINAL SINGLE POINT ENERGY -76.374814675632 Magnitude (Debye) : 1.82602 O -1.421262 -1.210555 1.076047 H -1.751688 -0.753423 1.873602 H -0.707639 -0.721837 0.711396 Water-30water-NPT-pos-1_00333 FINAL SINGLE POINT ENERGY -76.375429238642 Magnitude (Debye) : 1.82583 O -1.418673 -1.228106 1.072972 H -1.761116 -0.782684 1.857887 H -0.676357 -0.737627 0.729908 Water-30water-NPT-pos-1_00334 FINAL SINGLE POINT ENERGY -76.375189781881 Magnitude (Debye) : 1.82864 O -1.416245 -1.245965 1.070132 H -1.768730 -0.811789 1.839367 H -0.643490 -0.749671 0.746164 Water-30water-NPT-pos-1_00335 FINAL SINGLE POINT ENERGY -76.374281935545 Magnitude (Debye) : 1.83341 O -1.413378 -1.264031 1.066978 H -1.776923 -0.837611 1.823439 H -0.616280 -0.762565 0.763223 Water-30water-NPT-pos-1_00336 FINAL SINGLE POINT ENERGY -76.374078705329 Magnitude (Debye) : 1.83881 O -1.409634 -1.282236 1.063146 H -1.787676 -0.857910 1.814037 H -0.599789 -0.779428 0.782709 Water-30water-NPT-pos-1_00337 FINAL SINGLE POINT ENERGY -76.374885050831 Magnitude (Debye) : 1.84435 O -1.404929 -1.300513 1.058644 H -1.801147 -0.872813 1.810992 H -0.595338 -0.801091 0.804593 Water-30water-NPT-pos-1_00338 FINAL SINGLE POINT ENERGY -76.375565677961 Magnitude (Debye) : 1.85037 O -1.399574 -1.318805 1.053827 H -1.815477 -0.884772 1.810201 H -0.600146 -0.825980 0.827459 Water-30water-NPT-pos-1_00339 FINAL SINGLE POINT ENERGY -76.375340335280 Magnitude (Debye) : 1.85716 O -1.394156 -1.337146 1.049183 H -1.828047 -0.897024 1.806416 H -0.607790 -0.850430 0.848992 Water-30water-NPT-pos-1_00340 FINAL SINGLE POINT ENERGY -76.374951942219 Magnitude (Debye) : 1.86449 O -1.389320 -1.355673 1.045102 H -1.836931 -0.912036 1.795969 H -0.610315 -0.869935 0.866846 Water-30water-NPT-pos-1_00341 FINAL SINGLE POINT ENERGY -76.375435324432 Magnitude (Debye) : 1.87207 O -1.385423 -1.374517 1.041723 H -1.841753 -0.930652 1.778085 H -0.602633 -0.881761 0.879775 Water-30water-NPT-pos-1_00342 FINAL SINGLE POINT ENERGY -76.376043584055 Magnitude (Debye) : 1.87969 O -1.382286 -1.393664 1.038876 H -1.843945 -0.951835 1.755055 H -0.586254 -0.887209 0.888174 Water-30water-NPT-pos-1_00343 FINAL SINGLE POINT ENERGY -76.375629913413 Magnitude (Debye) : 1.88678 O -1.379297 -1.412992 1.036180 H -1.846452 -0.972967 1.731482 H -0.567876 -0.890792 0.893416 Water-30water-NPT-pos-1_00344 FINAL SINGLE POINT ENERGY -76.374801405303 Magnitude (Debye) : 1.89215 O -1.375787 -1.432385 1.033238 H -1.852618 -0.990985 1.712288 H -0.554696 -0.897343 0.896802 Water-30water-NPT-pos-1_00345 FINAL SINGLE POINT ENERGY -76.374809319706 Magnitude (Debye) : 1.89460 O -1.371360 -1.451744 1.029852 H -1.864209 -1.004242 1.699810 H -0.551120 -0.909891 0.899055 Water-30water-NPT-pos-1_00346 FINAL SINGLE POINT ENERGY -76.375506910557 Magnitude (Debye) : 1.89366 O -1.366056 -1.470967 1.026135 H -1.880016 -1.013760 1.692173 H -0.557657 -0.928910 0.900263 Water-30water-NPT-pos-1_00347 FINAL SINGLE POINT ENERGY -76.375801834617 Magnitude (Debye) : 1.88974 O -1.360308 -1.489996 1.022416 H -1.896540 -1.022509 1.684729 H -0.570893 -0.952240 0.899954 Water-30water-NPT-pos-1_00348 FINAL SINGLE POINT ENERGY -76.375368352975 Magnitude (Debye) : 1.88375 O -1.354767 -1.508909 1.019048 H -1.910049 -1.033570 1.672967 H -0.584277 -0.975545 0.897216 Water-30water-NPT-pos-1_00349 FINAL SINGLE POINT ENERGY -76.375127182994 Magnitude (Debye) : 1.87689 O -1.350037 -1.527905 1.016264 H -1.918243 -1.048706 1.654466 H -0.590620 -0.993919 0.891032 Water-30water-NPT-pos-1_00350 FINAL SINGLE POINT ENERGY -76.375682627848 Magnitude (Debye) : 1.87073 O -1.346350 -1.547154 1.014088 H -1.921060 -1.067704 1.629566 H -0.586364 -1.004809 0.880891 Water-30water-NPT-pos-1_00351 FINAL SINGLE POINT ENERGY -76.375960625721 Magnitude (Debye) : 1.86699 O -1.343384 -1.566674 1.012308 H -1.920834 -1.088285 1.601177 H -0.574251 -1.009990 0.867301 Water-30water-NPT-pos-1_00352 FINAL SINGLE POINT ENERGY -76.375188652736 Magnitude (Debye) : 1.86643 O -1.340448 -1.586384 1.010561 H -1.921654 -1.106709 1.573733 H -0.561109 -1.014172 0.851592 Water-30water-NPT-pos-1_00353 FINAL SINGLE POINT ENERGY -76.374393706505 Magnitude (Debye) : 1.86834 O -1.336877 -1.606185 1.008515 H -1.927377 -1.119461 1.550969 H -0.553526 -1.022012 0.835236 Water-30water-NPT-pos-1_00354 FINAL SINGLE POINT ENERGY -76.374590579724 Magnitude (Debye) : 1.87132 O -1.332367 -1.625949 1.006064 H -1.938936 -1.125484 1.533475 H -0.555195 -1.036209 0.819304 Water-30water-NPT-pos-1_00355 FINAL SINGLE POINT ENERGY -76.375277874338 Magnitude (Debye) : 1.87443 O -1.327088 -1.645505 1.003368 H -1.953410 -1.126975 1.518344 H -0.566158 -1.056916 0.804154 Water-30water-NPT-pos-1_00356 FINAL SINGLE POINT ENERGY -76.375525767045 Magnitude (Debye) : 1.87742 O -1.321549 -1.664742 1.000734 H -1.965984 -1.127862 1.501342 H -0.582940 -1.081746 0.789224 Water-30water-NPT-pos-1_00357 FINAL SINGLE POINT ENERGY -76.375284071151 Magnitude (Debye) : 1.88045 O -1.316383 -1.683706 0.998467 H -1.972645 -1.131660 1.479252 H -0.599464 -1.106370 0.773025 Water-30water-NPT-pos-1_00358 FINAL SINGLE POINT ENERGY -76.375349516707 Magnitude (Debye) : 1.88438 O -1.312090 -1.702576 0.996765 H -1.971792 -1.140111 1.450962 H -0.609422 -1.126250 0.753633 Water-30water-NPT-pos-1_00359 FINAL SINGLE POINT ENERGY -76.375938858671 Magnitude (Debye) : 1.89077 O -1.308773 -1.721509 0.995640 H -1.964778 -1.152621 1.417555 H -0.609891 -1.139506 0.729878 Water-30water-NPT-pos-1_00360 FINAL SINGLE POINT ENERGY -76.376004361758 Magnitude (Debye) : 1.90101 O -1.306022 -1.740527 0.994874 H -1.955686 -1.166276 1.381803 H -0.603234 -1.148569 0.702395 Water-30water-NPT-pos-1_00361 FINAL SINGLE POINT ENERGY -76.375183934265 Magnitude (Debye) : 1.91470 O -1.303129 -1.759558 0.994115 H -1.949961 -1.176852 1.346982 H -0.595019 -1.158571 0.673369 Water-30water-NPT-pos-1_00362 FINAL SINGLE POINT ENERGY -76.374590422162 Magnitude (Debye) : 1.92945 O -1.299494 -1.778476 0.993072 H -1.951572 -1.181252 1.315096 H -0.590514 -1.174370 0.645311 Water-30water-NPT-pos-1_00363 FINAL SINGLE POINT ENERGY -76.374814262506 Magnitude (Debye) : 1.94206 O -1.294934 -1.797056 0.991651 H -1.960264 -1.180049 1.285720 H -0.592596 -1.198682 0.620054 Water-30water-NPT-pos-1_00364 FINAL SINGLE POINT ENERGY -76.375243268702 Magnitude (Debye) : 1.94994 O -1.289708 -1.815019 0.989952 H -1.971798 -1.177423 1.256757 H -0.601129 -1.231563 0.598177 Water-30water-NPT-pos-1_00365 FINAL SINGLE POINT ENERGY -76.375296598529 Magnitude (Debye) : 1.95178 O -1.284334 -1.832183 0.988175 H -1.980831 -1.178569 1.226174 H -0.613040 -1.270546 0.578686 Water-30water-NPT-pos-1_00366 FINAL SINGLE POINT ENERGY -76.375104785161 Magnitude (Debye) : 1.94794 O -1.279378 -1.848578 0.986552 H -1.983571 -1.187226 1.193030 H -0.623059 -1.311343 0.559063 Water-30water-NPT-pos-1_00367 FINAL SINGLE POINT ENERGY -76.375299897237 Magnitude (Debye) : 1.94049 O -1.275250 -1.864419 0.985278 H -1.979014 -1.204477 1.157593 H -0.625748 -1.349622 0.536221 Water-30water-NPT-pos-1_00368 FINAL SINGLE POINT ENERGY -76.375892905599 Magnitude (Debye) : 1.93259 O -1.271977 -1.879953 0.984397 H -1.969265 -1.228419 1.120990 H -0.618623 -1.383509 0.508587 Water-30water-NPT-pos-1_00369 FINAL SINGLE POINT ENERGY -76.375892737655 Magnitude (Debye) : 1.92708 O -1.269115 -1.895359 0.983723 H -1.959122 -1.254543 1.084655 H -0.603942 -1.414697 0.477707 Water-30water-NPT-pos-1_00370 FINAL SINGLE POINT ENERGY -76.375154704047 Magnitude (Debye) : 1.92469 O -1.265952 -1.910748 0.982939 H -1.954352 -1.277342 1.049661 H -0.587054 -1.446795 0.447536 Water-30water-NPT-pos-1_00371 FINAL SINGLE POINT ENERGY -76.374763776715 Magnitude (Debye) : 1.92363 O -1.261930 -1.926129 0.981771 H -1.958370 -1.293409 1.016192 H -0.573233 -1.482868 0.422259 Water-30water-NPT-pos-1_00372 FINAL SINGLE POINT ENERGY -76.375047888294 Magnitude (Debye) : 1.92098 O -1.256948 -1.941339 0.980086 H -1.969550 -1.303834 0.983775 H -0.565608 -1.524171 0.404565 Water-30water-NPT-pos-1_00373 FINAL SINGLE POINT ENERGY -76.375356131178 Magnitude (Debye) : 1.91453 O -1.251347 -1.956123 0.977894 H -1.982248 -1.313193 0.952002 H -0.564412 -1.570005 0.394861 Water-30water-NPT-pos-1_00374 FINAL SINGLE POINT ENERGY -76.375292983088 Magnitude (Debye) : 1.90357 O -1.245694 -1.970312 0.975341 H -1.990295 -1.326403 0.920929 H -0.566902 -1.618079 0.391044 Water-30water-NPT-pos-1_00375 FINAL SINGLE POINT ENERGY -76.375092179662 Magnitude (Debye) : 1.88906 O -1.240574 -1.983923 0.972687 H -1.989725 -1.346427 0.890931 H -0.567977 -1.665221 0.388905 Water-30water-NPT-pos-1_00376 FINAL SINGLE POINT ENERGY -76.375325357033 Magnitude (Debye) : 1.87361 O -1.236385 -1.997140 0.970225 H -1.979937 -1.373413 0.862326 H -0.562207 -1.708603 0.383824 Water-30water-NPT-pos-1_00377 FINAL SINGLE POINT ENERGY -76.375845937209 Magnitude (Debye) : 1.86109 O -1.233114 -2.010215 0.968117 H -1.963905 -1.404627 0.834963 H -0.547159 -1.747183 0.373667 Water-30water-NPT-pos-1_00378 FINAL SINGLE POINT ENERGY -76.375688712127 Magnitude (Debye) : 1.85488 O -1.230250 -2.023400 0.966301 H -1.947515 -1.435062 0.807914 H -0.525343 -1.782020 0.360482 Water-30water-NPT-pos-1_00379 FINAL SINGLE POINT ENERGY -76.374994918218 Magnitude (Debye) : 1.85541 O -1.227036 -2.036898 0.964580 H -1.937198 -1.459383 0.779643 H -0.502416 -1.815067 0.348926 Water-30water-NPT-pos-1_00380 FINAL SINGLE POINT ENERGY -76.374835786998 Magnitude (Debye) : 1.85995 O -1.222953 -2.050745 0.962749 H -1.935873 -1.475166 0.748993 H -0.483749 -1.847807 0.343299 Water-30water-NPT-pos-1_00381 FINAL SINGLE POINT ENERGY -76.375147997470 Magnitude (Debye) : 1.86478 O -1.218004 -2.064740 0.960642 H -1.940583 -1.484722 0.716344 H -0.472190 -1.880747 0.345698 Water-30water-NPT-pos-1_00382 FINAL SINGLE POINT ENERGY -76.375218569147 Magnitude (Debye) : 1.86719 O -1.212630 -2.078570 0.958173 H -1.944772 -1.493228 0.683565 H -0.467319 -1.913527 0.355540 Water-30water-NPT-pos-1_00383 FINAL SINGLE POINT ENERGY -76.374957129335 Magnitude (Debye) : 1.86595 O -1.207436 -2.091987 0.955386 H -1.942373 -1.505494 0.652918 H -0.465589 -1.945227 0.369826 Water-30water-NPT-pos-1_00384 FINAL SINGLE POINT ENERGY -76.374869555315 Magnitude (Debye) : 1.86141 O -1.202976 -2.104903 0.952461 H -1.930235 -1.524080 0.626006 H -0.461387 -1.974754 0.384146 Water-30water-NPT-pos-1_00385 FINAL SINGLE POINT ENERGY -76.375365057358 Magnitude (Debye) : 1.85580 O -1.199551 -2.117397 0.949629 H -1.908874 -1.548730 0.603096 H -0.449554 -2.001345 0.394773 Water-30water-NPT-pos-1_00386 FINAL SINGLE POINT ENERGY -76.375852116595 Magnitude (Debye) : 1.85264 O -1.197007 -2.129678 0.947044 H -1.882374 -1.576381 0.582728 H -0.428606 -2.024983 0.401031 Water-30water-NPT-pos-1_00387 FINAL SINGLE POINT ENERGY -76.375489419142 Magnitude (Debye) : 1.85469 O -1.194727 -2.142031 0.944738 H -1.857286 -1.601900 0.561810 H -0.401818 -2.046306 0.405692 Water-30water-NPT-pos-1_00388 FINAL SINGLE POINT ENERGY -76.374925965630 Magnitude (Debye) : 1.86155 O -1.191962 -2.154699 0.942669 H -1.839683 -1.620365 0.536910 H -0.374900 -2.066097 0.412897 Water-30water-NPT-pos-1_00389 FINAL SINGLE POINT ENERGY -76.375028449109 Magnitude (Debye) : 1.87001 O -1.188300 -2.167714 0.940713 H -1.831081 -1.630391 0.506803 H -0.352765 -2.084885 0.425782 Water-30water-NPT-pos-1_00390 FINAL SINGLE POINT ENERGY -76.375275191388 Magnitude (Debye) : 1.87632 O -1.183851 -2.180843 0.938650 H -1.827329 -1.635198 0.473829 H -0.337666 -2.102817 0.445379 Water-30water-NPT-pos-1_00391 FINAL SINGLE POINT ENERGY -76.375107883051 Magnitude (Debye) : 1.87805 O -1.179079 -2.193760 0.936265 H -1.821921 -1.640039 0.442339 H -0.328698 -2.119692 0.470629 Water-30water-NPT-pos-1_00392 FINAL SINGLE POINT ENERGY -76.374846048455 Magnitude (Debye) : 1.87447 O -1.174538 -2.206220 0.933470 H -1.809702 -1.649174 0.416223 H -0.322170 -2.135066 0.498994 Water-30water-NPT-pos-1_00393 FINAL SINGLE POINT ENERGY -76.375046724674 Magnitude (Debye) : 1.86682 O -1.170689 -2.218148 0.930332 H -1.788521 -1.664426 0.397407 H -0.312969 -2.148403 0.527528 Water-30water-NPT-pos-1_00394 FINAL SINGLE POINT ENERGY -76.375676932224 Magnitude (Debye) : 1.85827 O -1.167721 -2.229651 0.927024 H -1.759516 -1.684832 0.385245 H -0.297095 -2.159292 0.554256 Water-30water-NPT-pos-1_00395 FINAL SINGLE POINT ENERGY -76.375843814991 Magnitude (Debye) : 1.85321 O -1.165410 -2.240990 0.923770 H -1.726794 -1.706733 0.376339 H -0.274243 -2.167666 0.579143 Water-30water-NPT-pos-1_00396 FINAL SINGLE POINT ENERGY -76.375153000440 Magnitude (Debye) : 1.85494 O -1.163163 -2.252512 0.920819 H -1.696132 -1.724687 0.365239 H -0.248117 -2.173845 0.603719 Water-30water-NPT-pos-1_00397 FINAL SINGLE POINT ENERGY -76.374661641236 Magnitude (Debye) : 1.86343 O -1.160357 -2.264491 0.918361 H -1.672034 -1.734082 0.347056 H -0.224135 -2.178388 0.629764 Water-30water-NPT-pos-1_00398 FINAL SINGLE POINT ENERGY -76.374906857209 Magnitude (Debye) : 1.87578 O -1.156710 -2.276929 0.916360 H -1.654515 -1.734464 0.321181 H -0.206732 -2.181858 0.658259 Water-30water-NPT-pos-1_00399 FINAL SINGLE POINT ENERGY -76.375065783435 Magnitude (Debye) : 1.88840 O -1.152376 -2.289554 0.914527 H -1.639312 -1.729948 0.292053 H -0.197815 -2.184644 0.689117 Water-30water-NPT-pos-1_00400 FINAL SINGLE POINT ENERGY -76.374835198763 Magnitude (Debye) : 1.89861 O -1.147758 -2.302020 0.912513 H -1.621296 -1.726187 0.266007 H -0.196355 -2.186878 0.721469 Water-30water-NPT-pos-1_00401 FINAL SINGLE POINT ENERGY -76.374756970941 Magnitude (Debye) : 1.90528 O -1.143309 -2.314093 0.910085 H -1.597164 -1.727469 0.247960 H -0.198777 -2.188405 0.754116 Water-30water-NPT-pos-1_00402 FINAL SINGLE POINT ENERGY -76.375241716284 Magnitude (Debye) : 1.90912 O -1.139398 -2.325724 0.907195 H -1.566218 -1.735486 0.239885 H -0.200211 -2.188858 0.786022 Water-30water-NPT-pos-1_00403 FINAL SINGLE POINT ENERGY -76.375944567353 Magnitude (Debye) : 1.91273 O -1.136181 -2.337048 0.903977 H -1.530216 -1.749026 0.240350 H -0.196711 -2.187925 0.816715 Water-30water-NPT-pos-1_00404 FINAL SINGLE POINT ENERGY -76.375994633122 Magnitude (Debye) : 1.91962 O -1.133488 -2.348344 0.900726 H -1.492858 -1.764044 0.244640 H -0.187495 -2.185729 0.846360 Water-30water-NPT-pos-1_00405 FINAL SINGLE POINT ENERGY -76.375290042419 Magnitude (Debye) : 1.93210 O -1.130869 -2.359942 0.897838 H -1.458572 -1.774741 0.246037 H -0.175351 -2.183014 0.875425 Water-30water-NPT-pos-1_00406 FINAL SINGLE POINT ENERGY -76.374897971979 Magnitude (Debye) : 1.94938 O -1.127849 -2.372055 0.895617 H -1.430386 -1.776601 0.239300 H -0.164834 -2.180917 0.904231 Water-30water-NPT-pos-1_00407 FINAL SINGLE POINT ENERGY -76.375046577386 Magnitude (Debye) : 1.96777 O -1.124184 -2.384576 0.894043 H -1.408219 -1.769949 0.224623 H -0.159878 -2.180528 0.932773 Water-30water-NPT-pos-1_00408 FINAL SINGLE POINT ENERGY -76.374925194965 Magnitude (Debye) : 1.98267 O -1.119914 -2.397122 0.892780 H -1.389652 -1.759903 0.207439 H -0.162238 -2.182535 0.960815 Water-30water-NPT-pos-1_00409 FINAL SINGLE POINT ENERGY -76.374472144357 Magnitude (Debye) : 1.99061 O -1.115267 -2.409272 0.891420 H -1.372041 -1.752846 0.194418 H -0.170953 -2.187044 0.988122 Water-30water-NPT-pos-1_00410 FINAL SINGLE POINT ENERGY -76.374318768335 Magnitude (Debye) : 1.99022 O -1.110554 -2.420765 0.889675 H -1.353836 -1.753366 0.190154 H -0.182623 -2.193545 1.014695 Water-30water-NPT-pos-1_00411 FINAL SINGLE POINT ENERGY -76.374804236752 Magnitude (Debye) : 1.98241 O -1.106078 -2.431562 0.887447 H -1.334829 -1.763043 0.195916 H -0.192589 -2.201118 1.040864 Water-30water-NPT-pos-1_00412 FINAL SINGLE POINT ENERGY -76.375513214823 Magnitude (Debye) : 1.97010 O -1.102018 -2.441842 0.884856 H -1.316023 -1.780118 0.209419 H -0.197032 -2.208917 1.067080 Water-30water-NPT-pos-1_00413 FINAL SINGLE POINT ENERGY -76.375615129231 Magnitude (Debye) : 1.95738 O -1.098309 -2.451943 0.882239 H -1.299341 -1.799587 0.225134 H -0.195097 -2.216731 1.093421 Water-30water-NPT-pos-1_00414 FINAL SINGLE POINT ENERGY -76.375148409715 Magnitude (Debye) : 1.94773 O -1.094656 -2.462264 0.880084 H -1.286982 -1.814527 0.235863 H -0.189312 -2.225111 1.119205 Water-30water-NPT-pos-1_00415 FINAL SINGLE POINT ENERGY -76.375170589216 Magnitude (Debye) : 1.94201 O -1.090716 -2.473058 0.878779 H -1.280240 -1.819745 0.236527 H -0.183877 -2.234939 1.143139 Water-30water-NPT-pos-1_00416 FINAL SINGLE POINT ENERGY -76.375641751270 Magnitude (Debye) : 1.93821 O -1.086310 -2.484227 0.878340 H -1.278448 -1.815747 0.228022 H -0.182365 -2.246812 1.163858 Water-30water-NPT-pos-1_00417 FINAL SINGLE POINT ENERGY -76.375582650145 Magnitude (Debye) : 1.93334 O -1.081493 -2.495382 0.878431 H -1.279320 -1.808275 0.216481 H -0.186204 -2.260702 1.180510 Water-30water-NPT-pos-1_00418 FINAL SINGLE POINT ENERGY -76.375016838929 Magnitude (Debye) : 1.92532 O -1.076509 -2.506125 0.878611 H -1.280302 -1.804111 0.208925 H -0.194197 -2.275910 1.193088 Water-30water-NPT-pos-1_00419 FINAL SINGLE POINT ENERGY -76.374743866644 Magnitude (Debye) : 1.91372 O -1.071703 -2.516238 0.878538 H -1.279577 -1.807818 0.209997 H -0.202946 -2.291241 1.202473 Water-30water-NPT-pos-1_00420 FINAL SINGLE POINT ENERGY -76.375200882027 Magnitude (Debye) : 1.89983 O -1.067405 -2.525739 0.878057 H -1.276449 -1.820560 0.220868 H -0.208214 -2.305402 1.210045 Water-30water-NPT-pos-1_00421 FINAL SINGLE POINT ENERGY -76.375902624928 Magnitude (Debye) : 1.88664 O -1.063794 -2.534851 0.877262 H -1.271459 -1.839859 0.239140 H -0.207062 -2.317558 1.216879 Water-30water-NPT-pos-1_00422 FINAL SINGLE POINT ENERGY -76.375909253495 Magnitude (Debye) : 1.87808 O -1.060787 -2.543955 0.876516 H -1.266292 -1.859843 0.259266 H -0.199583 -2.327739 1.222962 Water-30water-NPT-pos-1_00423 FINAL SINGLE POINT ENERGY -76.375391707578 Magnitude (Debye) : 1.87712 O -1.058075 -2.553475 0.876335 H -1.263221 -1.872962 0.274327 H -0.188735 -2.336738 1.227161 Water-30water-NPT-pos-1_00424 FINAL SINGLE POINT ENERGY -76.375476004755 Magnitude (Debye) : 1.88387 O -1.055322 -2.563648 0.877097 H -1.263774 -1.874202 0.279960 H -0.178452 -2.345579 1.227961 Water-30water-NPT-pos-1_00425 FINAL SINGLE POINT ENERGY -76.375893133812 Magnitude (Debye) : 1.89578 O -1.052378 -2.574302 0.878778 H -1.267479 -1.865100 0.277756 H -0.171625 -2.354995 1.224306 Water-30water-NPT-pos-1_00426 FINAL SINGLE POINT ENERGY -76.375633677537 Magnitude (Debye) : 1.90922 O -1.049329 -2.584954 0.881012 H -1.272248 -1.852542 0.273804 H -0.168986 -2.365211 1.216054 Water-30water-NPT-pos-1_00427 FINAL SINGLE POINT ENERGY -76.374906952745 Magnitude (Debye) : 1.92093 O -1.046418 -2.595125 0.883372 H -1.275871 -1.844064 0.274359 H -0.168948 -2.375991 1.204019 Water-30water-NPT-pos-1_00428 FINAL SINGLE POINT ENERGY -76.374647536192 Magnitude (Debye) : 1.92884 O -1.043945 -2.604533 0.885558 H -1.277059 -1.844602 0.283089 H -0.168283 -2.386844 1.189599 Water-30water-NPT-pos-1_00429 FINAL SINGLE POINT ENERGY -76.375225706061 Magnitude (Debye) : 1.93259 O -1.042140 -2.613134 0.887483 H -1.275775 -1.855404 0.300383 H -0.163631 -2.397393 1.174127 Water-30water-NPT-pos-1_00430 FINAL SINGLE POINT ENERGY -76.375926992022 Magnitude (Debye) : 1.93347 O -1.041048 -2.621115 0.889309 H -1.273281 -1.873811 0.323450 H -0.153363 -2.407775 1.158209 Water-30water-NPT-pos-1_00431 FINAL SINGLE POINT ENERGY -76.375776562922 Magnitude (Debye) : 1.93390 O -1.040466 -2.628843 0.891419 H -1.271988 -1.893548 0.346867 H -0.138607 -2.418785 1.141488 Water-30water-NPT-pos-1_00432 FINAL SINGLE POINT ENERGY -76.375172981043 Magnitude (Debye) : 1.93604 O -1.040023 -2.636756 0.894280 H -1.274762 -1.906693 0.364348 H -0.122574 -2.431551 1.123032 Water-30water-NPT-pos-1_00433 FINAL SINGLE POINT ENERGY -76.375310304162 Magnitude (Debye) : 1.94029 O -1.039391 -2.645092 0.898182 H -1.283383 -1.908346 0.372270 H -0.108798 -2.447006 1.101961 Water-30water-NPT-pos-1_00434 FINAL SINGLE POINT ENERGY -76.375756694503 Magnitude (Debye) : 1.94495 O -1.038474 -2.653660 0.903043 H -1.297122 -1.900664 0.372385 H -0.099562 -2.465519 1.077874 Water-30water-NPT-pos-1_00435 FINAL SINGLE POINT ENERGY -76.375461911288 Magnitude (Debye) : 1.94739 O -1.037436 -2.661969 0.908511 H -1.313210 -1.891086 0.370223 H -0.095117 -2.486840 1.050913 Water-30water-NPT-pos-1_00436 FINAL SINGLE POINT ENERGY -76.374737371319 Magnitude (Debye) : 1.94544 O -1.036595 -2.669552 0.914215 H -1.328555 -1.887263 0.371329 H -0.093716 -2.510321 1.021538 Water-30water-NPT-pos-1_00437 FINAL SINGLE POINT ENERGY -76.374581261195 Magnitude (Debye) : 1.93820 O -1.036290 -2.676161 0.919934 H -1.340986 -1.893853 0.379011 H -0.092485 -2.535234 0.990194 Water-30water-NPT-pos-1_00438 FINAL SINGLE POINT ENERGY -76.375303242090 Magnitude (Debye) : 1.92647 O -1.036751 -2.681788 0.925639 H -1.349756 -1.911586 0.393760 H -0.088946 -2.561091 0.957020 Water-30water-NPT-pos-1_00439 FINAL SINGLE POINT ENERGY -76.376040054899 Magnitude (Debye) : 1.91284 O -1.037980 -2.686666 0.931496 H -1.355758 -1.937146 0.413264 H -0.082562 -2.587798 0.921825 Water-30water-NPT-pos-1_00440 FINAL SINGLE POINT ENERGY -76.375760112939 Magnitude (Debye) : 1.90126 O -1.039720 -2.691235 0.937822 H -1.361543 -1.963595 0.432756 H -0.075227 -2.615529 0.884329 Water-30water-NPT-pos-1_00441 FINAL SINGLE POINT ENERGY -76.374968920624 Magnitude (Debye) : 1.89557 O -1.041553 -2.696010 0.944978 H -1.370541 -1.982506 0.446488 H -0.070323 -2.644426 0.844464 Water-30water-NPT-pos-1_00442 FINAL SINGLE POINT ENERGY -76.374981430293 Magnitude (Debye) : 1.89757 O -1.043141 -2.701292 0.953141 H -1.384889 -1.988820 0.451091 H -0.071137 -2.674348 0.802509 Water-30water-NPT-pos-1_00443 FINAL SINGLE POINT ENERGY -76.375339040734 Magnitude (Debye) : 1.90649 O -1.044426 -2.706915 0.962150 H -1.403382 -1.984789 0.448342 H -0.079683 -2.704866 0.758974 Water-30water-NPT-pos-1_00444 FINAL SINGLE POINT ENERGY -76.374988648103 Magnitude (Debye) : 1.91981 O -1.045620 -2.712388 0.971605 H -1.422231 -1.977845 0.443722 H -0.096249 -2.735477 0.714376 Water-30water-NPT-pos-1_00445 FINAL SINGLE POINT ENERGY -76.374306923666 Magnitude (Debye) : 1.93456 O -1.047043 -2.717225 0.981116 H -1.437577 -1.975401 0.442789 H -0.119536 -2.765872 0.668970 Water-30water-NPT-pos-1_00446 FINAL SINGLE POINT ENERGY -76.374229145040 Magnitude (Debye) : 1.94852 O -1.048976 -2.721140 0.990445 H -1.447163 -1.981819 0.448994 H -0.147277 -2.796078 0.622618 Water-30water-NPT-pos-1_00447 FINAL SINGLE POINT ENERGY -76.374857923784 Magnitude (Debye) : 1.96094 O -1.051560 -2.724089 0.999525 H -1.450845 -1.997602 0.463099 H -0.177225 -2.826361 0.575030 Water-30water-NPT-pos-1_00448 FINAL SINGLE POINT ENERGY -76.375196651333 Magnitude (Debye) : 1.97266 O -1.054713 -2.726276 1.008426 H -1.450695 -2.019372 0.483141 H -0.208206 -2.856985 0.526239 Water-30water-NPT-pos-1_00449 FINAL SINGLE POINT ENERGY -76.374258162087 Magnitude (Debye) : 1.98562 O -1.058117 -2.728129 1.017314 H -1.450804 -2.040336 0.504744 H -0.240549 -2.887913 0.477144 Water-30water-NPT-pos-1_00450 FINAL SINGLE POINT ENERGY -76.372720002265 Magnitude (Debye) : 2.00143 O -1.061313 -2.730158 1.026342 H -1.456087 -2.052428 0.522639 H -0.275560 -2.918581 0.429750 Water-30water-NPT-pos-1_00451 FINAL SINGLE POINT ENERGY -76.372037797812 Magnitude (Debye) : 2.01958 O -1.063934 -2.732670 1.035473 H -1.469565 -2.050906 0.534024 H -0.314667 -2.947937 0.386831 Water-30water-NPT-pos-1_00452 FINAL SINGLE POINT ENERGY -76.371963207382 Magnitude (Debye) : 2.03682 O -1.065904 -2.735528 1.044358 H -1.490063 -2.037965 0.541127 H -0.358780 -2.974748 0.351231 Water-30water-NPT-pos-1_00453 FINAL SINGLE POINT ENERGY -76.371710606267 Magnitude (Debye) : 2.04851 O -1.067416 -2.738278 1.052487 H -1.513213 -2.020737 0.549491 H -0.407861 -2.998022 0.325099 Water-30water-NPT-pos-1_00454 FINAL SINGLE POINT ENERGY -76.371675217311 Magnitude (Debye) : 2.05072 O -1.068786 -2.740445 1.059464 H -1.534328 -2.006482 0.564308 H -0.460677 -3.017456 0.309130 Water-30water-NPT-pos-1_00455 FINAL SINGLE POINT ENERGY -76.372497778477 Magnitude (Debye) : 2.04140 O -1.070335 -2.741714 1.065166 H -1.550238 -1.999731 0.588414 H -0.514706 -3.033692 0.301968 Water-30water-NPT-pos-1_00456 FINAL SINGLE POINT ENERGY -76.373965230338 Magnitude (Debye) : 2.02081 O -1.072329 -2.741959 1.069763 H -1.559891 -2.001520 0.621947 H -0.566365 -3.048267 0.300093 Water-30water-NPT-pos-1_00457 FINAL SINGLE POINT ENERGY -76.375218869946 Magnitude (Debye) : 1.99175 O -1.074892 -2.741261 1.073656 H -1.564534 -2.009308 0.662606 H -0.611914 -3.063186 0.298643 Water-30water-NPT-pos-1_00458 FINAL SINGLE POINT ENERGY -76.375608755563 Magnitude (Debye) : 1.95936 O -1.077917 -2.739927 1.077309 H -1.567674 -2.017218 0.706172 H -0.648892 -3.079924 0.293509 Water-30water-NPT-pos-1_00459 FINAL SINGLE POINT ENERGY -76.375418859421 Magnitude (Debye) : 1.92932 O -1.081053 -2.738455 1.081029 H -1.574103 -2.017646 0.747771 H -0.677206 -3.098239 0.283692 Water-30water-NPT-pos-1_00460 FINAL SINGLE POINT ENERGY -76.375385458005 Magnitude (Debye) : 1.90478 O -1.083908 -2.737286 1.084804 H -1.587089 -2.005448 0.784095 H -0.698866 -3.115876 0.271718 Water-30water-NPT-pos-1_00461 FINAL SINGLE POINT ENERGY -76.375159803421 Magnitude (Debye) : 1.88507 O -1.086335 -2.736497 1.088329 H -1.605392 -1.982198 0.814905 H -0.716628 -3.129561 0.261700 Water-30water-NPT-pos-1_00462 FINAL SINGLE POINT ENERGY -76.374180342910 Magnitude (Debye) : 1.86790 O -1.088470 -2.735776 1.091227 H -1.623870 -1.955191 0.841887 H -0.732732 -3.136418 0.256989 Water-30water-NPT-pos-1_00463 FINAL SINGLE POINT ENERGY -76.373151078828 Magnitude (Debye) : 1.85169 O -1.090571 -2.734694 1.093259 H -1.636862 -1.932503 0.866527 H -0.748264 -3.134960 0.258756 Water-30water-NPT-pos-1_00464 FINAL SINGLE POINT ENERGY -76.373071724034 Magnitude (Debye) : 1.83625 O -1.092867 -2.732922 1.094422 H -1.640636 -1.919440 0.889255 H -0.762974 -3.125449 0.265476 Water-30water-NPT-pos-1_00465 FINAL SINGLE POINT ENERGY -76.373970840706 Magnitude (Debye) : 1.82266 O -1.095500 -2.730308 1.094928 H -1.634147 -1.917414 0.909582 H -0.775408 -3.109702 0.273117 Water-30water-NPT-pos-1_00466 FINAL SINGLE POINT ENERGY -76.375026243621 Magnitude (Debye) : 1.81377 O -1.098479 -2.726916 1.095113 H -1.619158 -1.923776 0.926434 H -0.783423 -3.090307 0.276340 Water-30water-NPT-pos-1_00467 FINAL SINGLE POINT ENERGY -76.375396986430 Magnitude (Debye) : 1.81418 O -1.101625 -2.723081 1.095280 H -1.600077 -1.931951 0.938429 H -0.785165 -3.069314 0.270951 Water-30water-NPT-pos-1_00468 FINAL SINGLE POINT ENERGY -76.375170226604 Magnitude (Debye) : 1.82825 O -1.104585 -2.719383 1.095518 H -1.582838 -1.932911 0.944213 H -0.780111 -3.047079 0.256515 Water-30water-NPT-pos-1_00469 FINAL SINGLE POINT ENERGY -76.375206810562 Magnitude (Debye) : 1.85642 O -1.107002 -2.716355 1.095630 H -1.571883 -1.919696 0.943131 H -0.769343 -3.022360 0.236778 Water-30water-NPT-pos-1_00470 FINAL SINGLE POINT ENERGY -76.375231714523 Magnitude (Debye) : 1.89431 O -1.108761 -2.714065 1.095208 H -1.566985 -1.892785 0.935987 H -0.754818 -2.993544 0.217469 Water-30water-NPT-pos-1_00471 FINAL SINGLE POINT ENERGY -76.374314887345 Magnitude (Debye) : 1.93530 O -1.110001 -2.712064 1.093788 H -1.563900 -1.859739 0.924901 H -0.738377 -2.959824 0.203654 Water-30water-NPT-pos-1_00472 FINAL SINGLE POINT ENERGY -76.372905860339 Magnitude (Debye) : 1.97341 O -1.110940 -2.709722 1.091001 H -1.557891 -1.829651 0.912355 H -0.721089 -2.921636 0.198207 Water-30water-NPT-pos-1_00473 FINAL SINGLE POINT ENERGY -76.372190128662 Magnitude (Debye) : 2.00452 O -1.111766 -2.706537 1.086674 H -1.546074 -1.808997 0.900478 H -0.702999 -2.880532 0.201355 Water-30water-NPT-pos-1_00474 FINAL SINGLE POINT ENERGY -76.372596595499 Magnitude (Debye) : 2.02649 O -1.112603 -2.702246 1.080837 H -1.527911 -1.800467 0.890795 H -0.683042 -2.838737 0.210893 Water-30water-NPT-pos-1_00475 FINAL SINGLE POINT ENERGY -76.373517587183 Magnitude (Debye) : 2.03924 O -1.113504 -2.696842 1.073680 H -1.504997 -1.802946 0.884134 H -0.659280 -2.798608 0.223075 Water-30water-NPT-pos-1_00476 FINAL SINGLE POINT ENERGY -76.373960190246 Magnitude (Debye) : 2.04468 O -1.114421 -2.690583 1.065463 H -1.480737 -1.811572 0.880505 H -0.629606 -2.762117 0.234234 Water-30water-NPT-pos-1_00477 FINAL SINGLE POINT ENERGY -76.373515490994 Magnitude (Debye) : 2.04608 O -1.115171 -2.683953 1.056399 H -1.459747 -1.818259 0.879054 H -0.592898 -2.730542 0.242694 Water-30water-NPT-pos-1_00478 FINAL SINGLE POINT ENERGY -76.373023056162 Magnitude (Debye) : 2.04612 O -1.115462 -2.677500 1.046567 H -1.446412 -1.814332 0.878472 H -0.549966 -2.704443 0.249672 Water-30water-NPT-pos-1_00479 FINAL SINGLE POINT ENERGY -76.373217941570 Magnitude (Debye) : 2.04464 O -1.115033 -2.671483 1.035882 H -1.442660 -1.795787 0.877924 H -0.503446 -2.683789 0.258377 Water-30water-NPT-pos-1_00480 FINAL SINGLE POINT ENERGY -76.373311308888 Magnitude (Debye) : 2.03853 O -1.113785 -2.665658 1.024164 H -1.446856 -1.766612 0.877568 H -0.456790 -2.668154 0.272157 Water-30water-NPT-pos-1_00481 FINAL SINGLE POINT ENERGY -76.372651771202 Magnitude (Debye) : 2.02411 O -1.111783 -2.659492 1.011269 H -1.455204 -1.735731 0.877936 H -0.413076 -2.656878 0.293121 Water-30water-NPT-pos-1_00482 FINAL SINGLE POINT ENERGY -76.371957937728 Magnitude (Debye) : 1.99934 O -1.109195 -2.652527 0.997200 H -1.463869 -1.711628 0.879169 H -0.374210 -2.649193 0.321646 Water-30water-NPT-pos-1_00483 FINAL SINGLE POINT ENERGY -76.372183198692 Magnitude (Debye) : 1.96436 O -1.106241 -2.644565 0.982120 H -1.470079 -1.699521 0.880836 H -0.340527 -2.644289 0.356446 Water-30water-NPT-pos-1_00484 FINAL SINGLE POINT ENERGY -76.373430861369 Magnitude (Debye) : 1.92128 O -1.103160 -2.635677 0.966316 H -1.472401 -1.700805 0.882069 H -0.310817 -2.641331 0.395011 Water-30water-NPT-pos-1_00485 FINAL SINGLE POINT ENERGY -76.374897928831 Magnitude (Debye) : 1.87409 O -1.100158 -2.626174 0.950122 H -1.470833 -1.713072 0.881750 H -0.282791 -2.639480 0.434357 Water-30water-NPT-pos-1_00486 FINAL SINGLE POINT ENERGY -76.375463213697 Magnitude (Debye) : 1.82872 O -1.097318 -2.616580 0.933841 H -1.466962 -1.730108 0.878696 H -0.254206 -2.637927 0.472033 Water-30water-NPT-pos-1_00487 FINAL SINGLE POINT ENERGY -76.374827114631 Magnitude (Debye) : 1.79187 O -1.094523 -2.607579 0.917664 H -1.463771 -1.742703 0.871878 H -0.224304 -2.635956 0.506913 Water-30water-NPT-pos-1_00488 FINAL SINGLE POINT ENERGY -76.374060476547 Magnitude (Debye) : 1.76813 O -1.091509 -2.599795 0.901653 H -1.464255 -1.742075 0.860647 H -0.194523 -2.632940 0.539183 Water-30water-NPT-pos-1_00489 FINAL SINGLE POINT ENERGY -76.373804126501 Magnitude (Debye) : 1.75806 O -1.088074 -2.593444 0.885778 H -1.468881 -1.725535 0.844894 H -0.167742 -2.628288 0.569641 Water-30water-NPT-pos-1_00490 FINAL SINGLE POINT ENERGY -76.373191736534 Magnitude (Debye) : 1.75908 O -1.084248 -2.588216 0.869979 H -1.474586 -1.698559 0.825022 H -0.146744 -2.621515 0.598959 Water-30water-NPT-pos-1_00491 FINAL SINGLE POINT ENERGY -76.371954864696 Magnitude (Debye) : 1.76765 O -1.080254 -2.583579 0.854218 H -1.476816 -1.670430 0.801798 H -0.132958 -2.612378 0.627342 Water-30water-NPT-pos-1_00492 FINAL SINGLE POINT ENERGY -76.371066257089 Magnitude (Debye) : 1.78052 O -1.076385 -2.579098 0.838492 H -1.471971 -1.649190 0.776149 H -0.125888 -2.600942 0.654516 Water-30water-NPT-pos-1_00493 FINAL SINGLE POINT ENERGY -76.371466223963 Magnitude (Debye) : 1.79534 O -1.072925 -2.574554 0.822822 H -1.458385 -1.639526 0.748940 H -0.123233 -2.587559 0.679927 Water-30water-NPT-pos-1_00494 FINAL SINGLE POINT ENERGY -76.373138688291 Magnitude (Debye) : 1.81108 O -1.070077 -2.569946 0.807235 H -1.436407 -1.642391 0.720780 H -0.121694 -2.572786 0.703032 Water-30water-NPT-pos-1_00495 FINAL SINGLE POINT ENERGY -76.375035771521 Magnitude (Debye) : 1.82842 O -1.067878 -2.565488 0.791748 H -1.408306 -1.654785 0.691849 H -0.118392 -2.557326 0.723569 Water-30water-NPT-pos-1_00496 FINAL SINGLE POINT ENERGY -76.375846852252 Magnitude (Debye) : 1.84902 O -1.066128 -2.561610 0.776380 H -1.378031 -1.669623 0.661711 H -0.112270 -2.542026 0.741615 Water-30water-NPT-pos-1_00497 FINAL SINGLE POINT ENERGY -76.375620535940 Magnitude (Debye) : 1.87406 O -1.064433 -2.558856 0.761164 H -1.350304 -1.677228 0.629312 H -0.104456 -2.527842 0.757437 Water-30water-NPT-pos-1_00498 FINAL SINGLE POINT ENERGY -76.375682343259 Magnitude (Debye) : 1.90246 O -1.062404 -2.557585 0.746139 H -1.328523 -1.670481 0.593554 H -0.097343 -2.515711 0.771269 Water-30water-NPT-pos-1_00499 FINAL SINGLE POINT ENERGY -76.375929681135 Magnitude (Debye) : 1.93057 O -1.059869 -2.557624 0.731288 H -1.312938 -1.650756 0.554470 H -0.093163 -2.506390 0.783204 Water-30water-NPT-pos-1_00500 FINAL SINGLE POINT ENERGY -76.375267882927 Magnitude (Debye) : 1.95349 O -1.056901 -2.558361 0.716516 H -1.301350 -1.627087 0.513659 H -0.092932 -2.500359 0.793235 Water-30water-NPT-pos-1_00501 FINAL SINGLE POINT ENERGY -76.374007300103 Magnitude (Debye) : 1.96714 O -1.053707 -2.559156 0.701697 H -1.291222 -1.609828 0.473413 H -0.096083 -2.497797 0.801364 Water-30water-NPT-pos-1_00502 FINAL SINGLE POINT ENERGY -76.373405609406 Magnitude (Debye) : 1.96944 O -1.050531 -2.559611 0.686725 H -1.280844 -1.606133 0.435667 H -0.100717 -2.498615 0.807696 Water-30water-NPT-pos-1_00503 FINAL SINGLE POINT ENERGY -76.374119944524 Magnitude (Debye) : 1.96050 O -1.047584 -2.559617 0.671545 H -1.269537 -1.618589 0.401364 H -0.104392 -2.502539 0.812433 Water-30water-NPT-pos-1_00504 FINAL SINGLE POINT ENERGY -76.375492357992 Magnitude (Debye) : 1.94255 O -1.044958 -2.559351 0.656175 H -1.257629 -1.644941 0.370094 H -0.105263 -2.509241 0.815763 Water-30water-NPT-pos-1_00505 FINAL SINGLE POINT ENERGY -76.376059990589 Magnitude (Debye) : 1.91985 O -1.042578 -2.559260 0.640736 H -1.246478 -1.677968 0.339816 H -0.103026 -2.518397 0.817696 Water-30water-NPT-pos-1_00506 FINAL SINGLE POINT ENERGY -76.375451150972 Magnitude (Debye) : 1.89771 O -1.040208 -2.560000 0.625461 H -1.238187 -1.706645 0.306906 H -0.098992 -2.529621 0.817956 Water-30water-NPT-pos-1_00507 FINAL SINGLE POINT ENERGY -76.375245797033 Magnitude (Debye) : 1.88034 O -1.037590 -2.562143 0.610596 H -1.234426 -1.721087 0.267673 H -0.095212 -2.542306 0.816042 Water-30water-NPT-pos-1_00508 FINAL SINGLE POINT ENERGY -76.375819121106 Magnitude (Debye) : 1.86898 O -1.034632 -2.565731 0.596206 H -1.234661 -1.719982 0.221452 H -0.093280 -2.555554 0.811422 Water-30water-NPT-pos-1_00509 FINAL SINGLE POINT ENERGY -76.375532318938 Magnitude (Debye) : 1.86247 O -1.031483 -2.570243 0.582089 H -1.235975 -1.711557 0.171864 H -0.093563 -2.568311 0.803757 Water-30water-NPT-pos-1_00510 FINAL SINGLE POINT ENERGY -76.374229941868 Magnitude (Debye) : 1.85885 O -1.028432 -2.575042 0.567927 H -1.234876 -1.706621 0.124344 H -0.095124 -2.579594 0.793021 Water-30water-NPT-pos-1_00511 FINAL SINGLE POINT ENERGY -76.373391187795 Magnitude (Debye) : 1.85670 O -1.025769 -2.579704 0.553457 H -1.228861 -1.712818 0.083303 H -0.096243 -2.588669 0.779470 Water-30water-NPT-pos-1_00512 FINAL SINGLE POINT ENERGY -76.373987194363 Magnitude (Debye) : 1.85592 O -1.023682 -2.584096 0.538552 H -1.216919 -1.732961 0.050812 H -0.095308 -2.595117 0.763483 Water-30water-NPT-pos-1_00513 FINAL SINGLE POINT ENERGY -76.375378909809 Magnitude (Debye) : 1.85802 O -1.022195 -2.588358 0.523260 H -1.199580 -1.764915 0.026130 H -0.091686 -2.598840 0.745370 Water-30water-NPT-pos-1_00514 FINAL SINGLE POINT ENERGY -76.375938882214 Magnitude (Debye) : 1.86584 O -1.021146 -2.592888 0.507813 H -1.178804 -1.801700 0.005431 H -0.086040 -2.600034 0.725308 Water-30water-NPT-pos-1_00515 FINAL SINGLE POINT ENERGY -76.375310265618 Magnitude (Debye) : 1.88226 O -1.020257 -2.598260 0.492601 H -1.157441 -1.832786 -0.017708 H -0.079872 -2.599112 0.703452 Water-30water-NPT-pos-1_00516 FINAL SINGLE POINT ENERGY -76.375200171039 Magnitude (Debye) : 1.90841 O -1.019264 -2.604925 0.477974 H -1.137906 -1.849050 -0.049332 H -0.074625 -2.596595 0.680082 Water-30water-NPT-pos-1_00517 FINAL SINGLE POINT ENERGY -76.375793323842 Magnitude (Debye) : 1.94227 O -1.018053 -2.612788 0.463936 H -1.120877 -1.849761 -0.090144 H -0.070944 -2.592987 0.655654 Water-30water-NPT-pos-1_00518 FINAL SINGLE POINT ENERGY -76.375306778631 Magnitude (Debye) : 1.97880 O -1.016660 -2.621227 0.450091 H -1.105650 -1.842927 -0.134510 H -0.068537 -2.588752 0.630769 Water-30water-NPT-pos-1_00519 FINAL SINGLE POINT ENERGY -76.373662165576 Magnitude (Debye) : 2.01206 O -1.015171 -2.629538 0.435941 H -1.091508 -1.838562 -0.174921 H -0.066546 -2.584364 0.606097 Water-30water-NPT-pos-1_00520 FINAL SINGLE POINT ENERGY -76.372392246859 Magnitude (Debye) : 2.03745 O -1.013653 -2.637244 0.421125 H -1.078363 -1.843636 -0.205903 H -0.064146 -2.580335 0.582286 Water-30water-NPT-pos-1_00521 FINAL SINGLE POINT ENERGY -76.372454966680 Magnitude (Debye) : 2.05256 O -1.012113 -2.644156 0.405500 H -1.066743 -1.860772 -0.225315 H -0.061012 -2.577233 0.559899 Water-30water-NPT-pos-1_00522 FINAL SINGLE POINT ENERGY -76.373318384991 Magnitude (Debye) : 2.05702 O -1.010496 -2.650352 0.389143 H -1.057637 -1.888243 -0.234544 H -0.057448 -2.575662 0.539390 Water-30water-NPT-pos-1_00523 FINAL SINGLE POINT ENERGY -76.373576246150 Magnitude (Debye) : 2.05256 O -1.008700 -2.656157 0.372345 H -1.052332 -1.920063 -0.238525 H -0.054153 -2.576186 0.521131 Water-30water-NPT-pos-1_00524 FINAL SINGLE POINT ENERGY -76.372888755935 Magnitude (Debye) : 2.04290 O -1.006605 -2.662098 0.355577 H -1.052138 -1.946878 -0.245024 H -0.051786 -2.579172 0.505390 Water-30water-NPT-pos-1_00525 FINAL SINGLE POINT ENERGY -76.372950844845 Magnitude (Debye) : 2.03226 O -1.004126 -2.668662 0.339289 H -1.057957 -1.959832 -0.261360 H -0.050591 -2.584634 0.492265 Water-30water-NPT-pos-1_00526 FINAL SINGLE POINT ENERGY -76.374237142153 Magnitude (Debye) : 2.02255 O -1.001254 -2.675914 0.323580 H -1.069686 -1.956934 -0.288926 H -0.050277 -2.592148 0.481612 Water-30water-NPT-pos-1_00527 FINAL SINGLE POINT ENERGY -76.374787833891 Magnitude (Debye) : 2.01238 O -0.998093 -2.683414 0.308107 H -1.085841 -1.944737 -0.321718 H -0.050171 -2.600942 0.473023 Water-30water-NPT-pos-1_00528 FINAL SINGLE POINT ENERGY -76.374004122804 Magnitude (Debye) : 1.99910 O -0.994829 -2.690587 0.292384 H -1.103957 -1.932830 -0.351170 H -0.049579 -2.610109 0.465918 Water-30water-NPT-pos-1_00529 FINAL SINGLE POINT ENERGY -76.373286428737 Magnitude (Debye) : 1.98084 O -0.991656 -2.697028 0.276069 H -1.121451 -1.928609 -0.370834 H -0.048205 -2.618817 0.459645 Water-30water-NPT-pos-1_00530 FINAL SINGLE POINT ENERGY -76.373809310153 Magnitude (Debye) : 1.95736 O -0.988704 -2.702595 0.259050 H -1.136325 -1.935491 -0.377951 H -0.046367 -2.626414 0.453561 Water-30water-NPT-pos-1_00531 FINAL SINGLE POINT ENERGY -76.375240667812 Magnitude (Debye) : 1.93032 O -0.986010 -2.707405 0.241438 H -1.147591 -1.952646 -0.373541 H -0.044863 -2.632441 0.447100 Water-30water-NPT-pos-1_00532 FINAL SINGLE POINT ENERGY -76.376026253072 Magnitude (Debye) : 1.90345 O -0.983511 -2.711827 0.223559 H -1.155617 -1.974783 -0.362308 H -0.044541 -2.636576 0.439887 Water-30water-NPT-pos-1_00533 FINAL SINGLE POINT ENERGY -76.375369112003 Magnitude (Debye) : 1.88219 O -0.981060 -2.716466 0.205907 H -1.162241 -1.992527 -0.351981 H -0.045820 -2.638599 0.431817 Water-30water-NPT-pos-1_00534 FINAL SINGLE POINT ENERGY -76.374944402803 Magnitude (Debye) : 1.87187 O -0.978506 -2.721937 0.188957 H -1.169949 -1.995852 -0.350290 H -0.048361 -2.638321 0.423065 Water-30water-NPT-pos-1_00535 FINAL SINGLE POINT ENERGY -76.375762342909 Magnitude (Debye) : 1.87501 O -0.975820 -2.728410 0.172821 H -1.179699 -1.981330 -0.359480 H -0.051100 -2.635509 0.413980 Water-30water-NPT-pos-1_00536 FINAL SINGLE POINT ENERGY -76.375939197639 Magnitude (Debye) : 1.88977 O -0.973161 -2.735429 0.157155 H -1.189640 -1.955494 -0.374546 H -0.052749 -2.629915 0.404932 Water-30water-NPT-pos-1_00537 FINAL SINGLE POINT ENERGY -76.374713968329 Magnitude (Debye) : 1.91113 O -0.970748 -2.742278 0.141479 H -1.196612 -1.929245 -0.388051 H -0.052620 -2.621458 0.396160 Water-30water-NPT-pos-1_00538 FINAL SINGLE POINT ENERGY -76.373522842295 Magnitude (Debye) : 1.93374 O -0.968703 -2.748376 0.125472 H -1.198155 -1.911493 -0.394697 H -0.051189 -2.610422 0.387664 Water-30water-NPT-pos-1_00539 FINAL SINGLE POINT ENERGY -76.373627164812 Magnitude (Debye) : 1.95385 O -0.967007 -2.753408 0.109044 H -1.193390 -1.906843 -0.392532 H -0.049967 -2.597525 0.379260 Water-30water-NPT-pos-1_00540 FINAL SINGLE POINT ENERGY -76.374761450646 Magnitude (Debye) : 1.96967 O -0.965520 -2.757335 0.092297 H -1.183147 -1.915263 -0.382716 H -0.050706 -2.583853 0.370789 Water-30water-NPT-pos-1_00541 FINAL SINGLE POINT ENERGY -76.375401323463 Magnitude (Debye) : 1.98133 O -0.964034 -2.760410 0.075489 H -1.169906 -1.931876 -0.369177 H -0.054493 -2.570677 0.362336 Water-30water-NPT-pos-1_00542 FINAL SINGLE POINT ENERGY -76.374560576803 Magnitude (Debye) : 1.99089 O -0.962325 -2.763165 0.058987 H -1.157483 -1.947238 -0.358040 H -0.061186 -2.559233 0.354361 Water-30water-NPT-pos-1_00543 FINAL SINGLE POINT ENERGY -76.373671240740 Magnitude (Debye) : 2.00137 O -0.960223 -2.766221 0.043143 H -1.149837 -1.950566 -0.355575 H -0.069384 -2.550476 0.347652 Water-30water-NPT-pos-1_00544 FINAL SINGLE POINT ENERGY -76.374137597683 Magnitude (Debye) : 2.01402 O -0.957712 -2.769804 0.028073 H -1.148933 -1.937204 -0.364430 H -0.076979 -2.544891 0.343097 Water-30water-NPT-pos-1_00545 FINAL SINGLE POINT ENERGY -76.374480489717 Magnitude (Debye) : 2.02619 O -0.954955 -2.773480 0.013569 H -1.153595 -1.913094 -0.381914 H -0.082113 -2.542514 0.341374 Water-30water-NPT-pos-1_00546 FINAL SINGLE POINT ENERGY -76.373586626556 Magnitude (Debye) : 2.03279 O -0.952168 -2.776511 -0.000693 H -1.160825 -1.889601 -0.402828 H -0.084113 -2.543189 0.342635 Water-30water-NPT-pos-1_00547 FINAL SINGLE POINT ENERGY -76.372552499975 Magnitude (Debye) : 2.02941 O -0.949495 -2.778296 -0.014946 H -1.167639 -1.876389 -0.422721 H -0.083842 -2.546816 0.346407 Water-30water-NPT-pos-1_00548 FINAL SINGLE POINT ENERGY -76.372736315042 Magnitude (Debye) : 2.01383 O -0.946968 -2.778543 -0.029263 H -1.171990 -1.878565 -0.439049 H -0.083241 -2.553376 0.351751 Water-30water-NPT-pos-1_00549 FINAL SINGLE POINT ENERGY -76.374231355192 Magnitude (Debye) : 1.98618 O -0.944537 -2.777288 -0.043579 H -1.173084 -1.896315 -0.451310 H -0.084401 -2.562769 0.357616 Water-30water-NPT-pos-1_00550 FINAL SINGLE POINT ENERGY -76.375687251925 Magnitude (Debye) : 1.94905 O -0.942099 -2.774893 -0.057715 H -1.171556 -1.924820 -0.461167 H -0.088696 -2.574650 0.363191 Water-30water-NPT-pos-1_00551 FINAL SINGLE POINT ENERGY -76.375660203536 Magnitude (Debye) : 1.90755 O -0.939527 -2.772039 -0.071381 H -1.169507 -1.954394 -0.472567 H -0.096291 -2.588366 0.368152 Water-30water-NPT-pos-1_00552 FINAL SINGLE POINT ENERGY -76.374920080137 Magnitude (Debye) : 1.86832 O -0.936712 -2.769560 -0.084249 H -1.169841 -1.972962 -0.490787 H -0.106114 -2.602974 0.372751 Water-30water-NPT-pos-1_00553 FINAL SINGLE POINT ENERGY -76.375220777511 Magnitude (Debye) : 1.83683 O -0.933671 -2.767976 -0.096155 H -1.174115 -1.973158 -0.518992 H -0.116247 -2.617294 0.377697 Water-30water-NPT-pos-1_00554 FINAL SINGLE POINT ENERGY -76.375410392613 Magnitude (Debye) : 1.81499 O -0.930636 -2.767107 -0.107296 H -1.180461 -1.958468 -0.554748 H -0.124731 -2.630052 0.383791 Water-30water-NPT-pos-1_00555 FINAL SINGLE POINT ENERGY -76.374013228878 Magnitude (Debye) : 1.80111 O -0.927934 -2.766328 -0.118096 H -1.184672 -1.939393 -0.591524 H -0.130543 -2.640164 0.391387 Water-30water-NPT-pos-1_00556 FINAL SINGLE POINT ENERGY -76.372092125275 Magnitude (Debye) : 1.79201 O -0.925786 -2.765063 -0.128915 H -1.182933 -1.925672 -0.622877 H -0.134247 -2.646964 0.399984 Water-30water-NPT-pos-1_00557 FINAL SINGLE POINT ENERGY -76.371402901127 Magnitude (Debye) : 1.78539 O -0.924225 -2.763000 -0.139908 H -1.173217 -1.922793 -0.644730 H -0.137774 -2.650246 0.408289 Water-30water-NPT-pos-1_00558 FINAL SINGLE POINT ENERGY -76.372438975172 Magnitude (Debye) : 1.78082 O -0.923144 -2.760106 -0.151027 H -1.155473 -1.931696 -0.655888 H -0.143445 -2.650149 0.414775 Water-30water-NPT-pos-1_00559 FINAL SINGLE POINT ENERGY -76.374045646841 Magnitude (Debye) : 1.77944 O -0.922361 -2.756627 -0.162067 H -1.131464 -1.948842 -0.658239 H -0.152892 -2.647046 0.418380 Water-30water-NPT-pos-1_00560 FINAL SINGLE POINT ENERGY -76.374584781660 Magnitude (Debye) : 1.78346 O -0.921686 -2.753085 -0.172692 H -1.104413 -1.966191 -0.656855 H -0.166345 -2.641485 0.419052 Water-30water-NPT-pos-1_00561 FINAL SINGLE POINT ENERGY -76.374308559112 Magnitude (Debye) : 1.79547 O -0.920989 -2.750168 -0.182525 H -1.078062 -1.972945 -0.658874 H -0.182445 -2.634101 0.417982 Water-30water-NPT-pos-1_00562 FINAL SINGLE POINT ENERGY -76.374953025321 Magnitude (Debye) : 1.81702 O -0.920282 -2.748327 -0.191380 H -1.054875 -1.961675 -0.669515 H -0.198660 -2.625445 0.417357 Water-30water-NPT-pos-1_00563 FINAL SINGLE POINT ENERGY -76.375802946294 Magnitude (Debye) : 1.84636 O -0.919721 -2.747361 -0.199474 H -1.034963 -1.935085 -0.687800 H -0.212367 -2.615881 0.419517 Water-30water-NPT-pos-1_00564 FINAL SINGLE POINT ENERGY -76.375212614781 Magnitude (Debye) : 1.87776 O -0.919456 -2.746574 -0.207263 H -1.017265 -1.903895 -0.707942 H -0.222326 -2.605723 0.425708 Water-30water-NPT-pos-1_00565 FINAL SINGLE POINT ENERGY -76.373769089716 Magnitude (Debye) : 1.90435 O -0.919478 -2.745268 -0.215087 H -1.001090 -1.879111 -0.724105 H -0.229519 -2.595465 0.435260 Water-30water-NPT-pos-1_00566 FINAL SINGLE POINT ENERGY -76.373081355003 Magnitude (Debye) : 1.92125 O -0.919627 -2.742996 -0.223033 H -0.986499 -1.867723 -0.732879 H -0.236579 -2.585827 0.445919 Water-30water-NPT-pos-1_00567 FINAL SINGLE POINT ENERGY -76.373892312304 Magnitude (Debye) : 1.92625 O -0.919692 -2.739621 -0.230991 H -0.974069 -1.871933 -0.733619 H -0.246349 -2.577559 0.455058 Water-30water-NPT-pos-1_00568 FINAL SINGLE POINT ENERGY -76.375393717452 Magnitude (Debye) : 1.91948 O -0.919506 -2.735317 -0.238738 H -0.964595 -1.889137 -0.728377 H -0.260615 -2.571200 0.460889 Water-30water-NPT-pos-1_00569 FINAL SINGLE POINT ENERGY -76.375897154130 Magnitude (Debye) : 1.90355 O -0.919005 -2.730595 -0.245982 H -0.958899 -1.911754 -0.721952 H -0.279487 -2.566916 0.463206 Water-30water-NPT-pos-1_00570 FINAL SINGLE POINT ENERGY -76.375126928605 Magnitude (Debye) : 1.88366 O -0.918241 -2.726226 -0.252417 H -0.957685 -1.928312 -0.721254 H -0.301390 -2.564433 0.463609 Water-30water-NPT-pos-1_00571 FINAL SINGLE POINT ENERGY -76.375036552671 Magnitude (Debye) : 1.86591 O -0.917356 -2.722879 -0.257889 H -0.961295 -1.928950 -0.732131 H -0.323580 -2.563001 0.465094 Water-30water-NPT-pos-1_00572 FINAL SINGLE POINT ENERGY -76.375736489835 Magnitude (Debye) : 1.85376 O -0.916536 -2.720615 -0.262625 H -0.969358 -1.913448 -0.754528 H -0.343287 -2.561499 0.470806 Water-30water-NPT-pos-1_00573 FINAL SINGLE POINT ENERGY -76.375253459057 Magnitude (Debye) : 1.84594 O -0.915928 -2.718886 -0.267128 H -0.980668 -1.891247 -0.782182 H -0.359177 -2.558817 0.482208 Water-30water-NPT-pos-1_00574 FINAL SINGLE POINT ENERGY -76.373520523307 Magnitude (Debye) : 1.83846 O -0.915567 -2.717030 -0.271810 H -0.993592 -1.873427 -0.807335 H -0.372168 -2.554278 0.497853 Water-30water-NPT-pos-1_00575 FINAL SINGLE POINT ENERGY -76.372154597769 Magnitude (Debye) : 1.82816 O -0.915379 -2.714612 -0.276796 H -1.006592 -1.867262 -0.824301 H -0.384793 -2.547718 0.513990 Water-30water-NPT-pos-1_00576 FINAL SINGLE POINT ENERGY -76.372341401989 Magnitude (Debye) : 1.81430 O -0.915255 -2.711496 -0.281988 H -1.018584 -1.875155 -0.830477 H -0.399744 -2.539272 0.526450 Water-30water-NPT-pos-1_00577 FINAL SINGLE POINT ENERGY -76.373718912876 Magnitude (Debye) : 1.79835 O -0.915113 -2.707845 -0.287174 H -1.029176 -1.894842 -0.826508 H -0.418694 -2.529088 0.532448 Water-30water-NPT-pos-1_00578 FINAL SINGLE POINT ENERGY -76.374607294507 Magnitude (Debye) : 1.78371 O -0.914918 -2.704129 -0.292081 H -1.038891 -1.919439 -0.816447 H -0.441800 -2.517147 0.531596 Water-30water-NPT-pos-1_00579 FINAL SINGLE POINT ENERGY -76.374159764568 Magnitude (Debye) : 1.77575 O -0.914670 -2.701065 -0.296418 H -1.049240 -1.938258 -0.807312 H -0.467720 -2.503174 0.526148 Water-30water-NPT-pos-1_00580 FINAL SINGLE POINT ENERGY -76.374021913626 Magnitude (Debye) : 1.78057 O -0.914406 -2.699339 -0.300027 H -1.062097 -1.941158 -0.806065 H -0.494062 -2.486587 0.520446 Water-30water-NPT-pos-1_00581 FINAL SINGLE POINT ENERGY -76.375013680075 Magnitude (Debye) : 1.80150 O -0.914224 -2.699100 -0.303105 H -1.078078 -1.926179 -0.814253 H -0.518416 -2.466622 0.519172 Water-30water-NPT-pos-1_00582 FINAL SINGLE POINT ENERGY -76.375375926756 Magnitude (Debye) : 1.83529 O -0.914269 -2.699839 -0.306120 H -1.095647 -1.901413 -0.826690 H -0.539749 -2.442926 0.524618 Water-30water-NPT-pos-1_00583 FINAL SINGLE POINT ENERGY -76.374422882734 Magnitude (Debye) : 1.87404 O -0.914626 -2.700788 -0.309402 H -1.112250 -1.878136 -0.836236 H -0.558991 -2.416313 0.534942 Water-30water-NPT-pos-1_00584 FINAL SINGLE POINT ENERGY -76.373373109266 Magnitude (Debye) : 1.91020 O -0.915286 -2.701302 -0.312958 H -1.125789 -1.864734 -0.837973 H -0.578210 -2.388866 0.545281 Water-30water-NPT-pos-1_00585 FINAL SINGLE POINT ENERGY -76.373508366867 Magnitude (Debye) : 1.93898 O -0.916189 -2.701006 -0.316578 H -1.135280 -1.864955 -0.830334 H -0.599243 -2.363226 0.550596 Water-30water-NPT-pos-1_00586 FINAL SINGLE POINT ENERGY -76.374719214441 Magnitude (Debye) : 1.95817 O -0.917266 -2.699845 -0.319985 H -1.141052 -1.877886 -0.815013 H -0.622863 -2.341697 0.547945 Water-30water-NPT-pos-1_00587 FINAL SINGLE POINT ENERGY -76.375483577729 Magnitude (Debye) : 1.96813 O -0.918442 -2.698124 -0.322908 H -1.144831 -1.897994 -0.796755 H -0.648610 -2.325592 0.537516 Water-30water-NPT-pos-1_00588 FINAL SINGLE POINT ENERGY -76.374778180074 Magnitude (Debye) : 1.97228 O -0.919632 -2.696475 -0.325136 H -1.149574 -1.915858 -0.782671 H -0.674966 -2.314893 0.522758 Water-30water-NPT-pos-1_00589 FINAL SINGLE POINT ENERGY -76.374004444014 Magnitude (Debye) : 1.97626 O -0.920774 -2.695599 -0.326620 H -1.158353 -1.921957 -0.779658 H -0.699838 -2.308225 0.509589 Water-30water-NPT-pos-1_00590 FINAL SINGLE POINT ENERGY -76.374481165748 Magnitude (Debye) : 1.98378 O -0.921915 -2.695768 -0.327612 H -1.172086 -1.913658 -0.789977 H -0.721353 -2.303512 0.504174 Water-30water-NPT-pos-1_00591 FINAL SINGLE POINT ENERGY -76.374930011874 Magnitude (Debye) : 1.99286 O -0.923233 -2.696602 -0.328557 H -1.188453 -1.897710 -0.809529 H -0.738759 -2.299389 0.509531 Water-30water-NPT-pos-1_00592 FINAL SINGLE POINT ENERGY -76.374308271507 Magnitude (Debye) : 1.99746 O -0.924910 -2.697392 -0.329757 H -1.203598 -1.884400 -0.831257 H -0.752690 -2.296348 0.523465 Water-30water-NPT-pos-1_00593 FINAL SINGLE POINT ENERGY -76.373431716251 Magnitude (Debye) : 1.99209 O -0.927050 -2.697514 -0.331221 H -1.214284 -1.881510 -0.849039 H -0.764532 -2.296305 0.540071 Water-30water-NPT-pos-1_00594 FINAL SINGLE POINT ENERGY -76.373597094908 Magnitude (Debye) : 1.97421 O -0.929663 -2.696648 -0.332779 H -1.218879 -1.892276 -0.859399 H -0.775601 -2.301189 0.553150 Water-30water-NPT-pos-1_00595 FINAL SINGLE POINT ENERGY -76.374900404531 Magnitude (Debye) : 1.94429 O -0.932689 -2.694849 -0.334210 H -1.217570 -1.915267 -0.861967 H -0.786680 -2.311884 0.558759 Water-30water-NPT-pos-1_00596 FINAL SINGLE POINT ENERGY -76.375860132159 Magnitude (Debye) : 1.90573 O -0.935998 -2.692558 -0.335301 H -1.212407 -1.944463 -0.859725 H -0.797924 -2.327856 0.556306 Water-30water-NPT-pos-1_00597 FINAL SINGLE POINT ENERGY -76.375291486234 Magnitude (Debye) : 1.86501 O -0.939402 -2.690545 -0.335870 H -1.207000 -1.970002 -0.858731 H -0.808922 -2.347215 0.548722 Water-30water-NPT-pos-1_00598 FINAL SINGLE POINT ENERGY -76.374505230435 Magnitude (Debye) : 1.83074 O -0.942731 -2.689633 -0.335873 H -1.205027 -1.981847 -0.865542 H -0.818884 -2.367107 0.541735 Water-30water-NPT-pos-1_00599 FINAL SINGLE POINT ENERGY -76.374839490340 Magnitude (Debye) : 1.80953 O -0.945966 -2.690207 -0.335600 H -1.207550 -1.976613 -0.881883 H -0.827014 -2.384572 0.541585 Water-30water-NPT-pos-1_00600 FINAL SINGLE POINT ENERGY -76.375016255259 Magnitude (Debye) : 1.80196 O -0.949271 -2.691979 -0.335587 H -1.212104 -1.960127 -0.902177 H -0.833033 -2.397811 0.551255 Water-30water-NPT-pos-1_00601 FINAL SINGLE POINT ENERGY -76.374074911301 Magnitude (Debye) : 1.80344 O -0.952836 -2.694307 -0.336202 H -1.214983 -1.941853 -0.917801 H -0.837409 -2.406944 0.568042 Water-30water-NPT-pos-1_00602 FINAL SINGLE POINT ENERGY -76.372932704131 Magnitude (Debye) : 1.80908 O -0.956758 -2.696607 -0.337440 H -1.213539 -1.929118 -0.922075 H -0.841035 -2.413468 0.585252 Water-30water-NPT-pos-1_00603 FINAL SINGLE POINT ENERGY -76.372949401933 Magnitude (Debye) : 1.81645 O -0.961035 -2.698560 -0.339057 H -1.206893 -1.925127 -0.912216 H -0.844679 -2.419117 0.596121 Water-30water-NPT-pos-1_00604 FINAL SINGLE POINT ENERGY -76.374185185707 Magnitude (Debye) : 1.82518 O -0.965591 -2.700163 -0.340735 H -1.195820 -1.928749 -0.889529 H -0.848664 -2.425107 0.596638 Water-30water-NPT-pos-1_00605 FINAL SINGLE POINT ENERGY -76.375265263782 Magnitude (Debye) : 1.83641 O -0.970301 -2.701743 -0.342176 H -1.182473 -1.934570 -0.859039 H -0.852794 -2.431921 0.586689 Water-30water-NPT-pos-1_00606 FINAL SINGLE POINT ENERGY -76.375273567647 Magnitude (Debye) : 1.85286 O -0.975027 -2.703881 -0.343191 H -1.169756 -1.933937 -0.828159 H -0.856360 -2.439305 0.570202 Water-30water-NPT-pos-1_00607 FINAL SINGLE POINT ENERGY -76.375172809390 Magnitude (Debye) : 1.87814 O -0.979706 -2.707126 -0.343859 H -1.159929 -1.919165 -0.803253 H -0.858246 -2.446401 0.554329 Water-30water-NPT-pos-1_00608 FINAL SINGLE POINT ENERGY -76.375533529369 Magnitude (Debye) : 1.91306 O -0.984408 -2.711550 -0.344607 H -1.153120 -1.889918 -0.785565 H -0.857247 -2.452260 0.546720 Water-30water-NPT-pos-1_00609 FINAL SINGLE POINT ENERGY -76.375403028508 Magnitude (Debye) : 1.95291 O -0.989282 -2.716625 -0.345915 H -1.147599 -1.854254 -0.771421 H -0.852681 -2.456862 0.551048 Water-30water-NPT-pos-1_00610 FINAL SINGLE POINT ENERGY -76.374254637219 Magnitude (Debye) : 1.98978 O -0.994421 -2.721551 -0.347897 H -1.141449 -1.822720 -0.756240 H -0.844851 -2.461770 0.564360 Water-30water-NPT-pos-1_00611 FINAL SINGLE POINT ENERGY -76.372904898560 Magnitude (Debye) : 2.01698 O -0.999810 -2.725637 -0.350273 H -1.133582 -1.803133 -0.737293 H -0.834864 -2.469505 0.579360 Water-30water-NPT-pos-1_00612 FINAL SINGLE POINT ENERGY -76.372599199585 Magnitude (Debye) : 2.03071 O -1.005361 -2.728502 -0.352623 H -1.123857 -1.798817 -0.714222 H -0.824022 -2.482340 0.588856 Water-30water-NPT-pos-1_00613 FINAL SINGLE POINT ENERGY -76.373553319293 Magnitude (Debye) : 2.02984 O -1.010957 -2.730140 -0.354579 H -1.112922 -1.808401 -0.688730 H -0.813312 -2.501581 0.588617 Water-30water-NPT-pos-1_00614 FINAL SINGLE POINT ENERGY -76.374580053006 Magnitude (Debye) : 2.01575 O -1.016497 -2.730929 -0.355927 H -1.101986 -1.825818 -0.664176 H -0.803083 -2.527438 0.578352 Water-30water-NPT-pos-1_00615 FINAL SINGLE POINT ENERGY -76.374625329902 Magnitude (Debye) : 1.99268 O -1.021929 -2.731562 -0.356642 H -1.092469 -1.841161 -0.644839 H -0.792847 -2.559195 0.561760 Water-30water-NPT-pos-1_00616 FINAL SINGLE POINT ENERGY -76.374485852814 Magnitude (Debye) : 1.96701 O -1.027279 -2.732761 -0.356940 H -1.085412 -1.844538 -0.634263 H -0.781228 -2.595508 0.545632 Water-30water-NPT-pos-1_00617 FINAL SINGLE POINT ENERGY -76.375199857014 Magnitude (Debye) : 1.94390 O -1.032653 -2.734819 -0.357233 H -1.080941 -1.832755 -0.632983 H -0.766451 -2.634903 0.537070 Water-30water-NPT-pos-1_00618 FINAL SINGLE POINT ENERGY -76.375801528680 Magnitude (Debye) : 1.92375 O -1.038149 -2.737401 -0.357895 H -1.078338 -1.811935 -0.637911 H -0.747583 -2.676233 0.539007 Water-30water-NPT-pos-1_00619 FINAL SINGLE POINT ENERGY -76.375064985010 Magnitude (Debye) : 1.90318 O -1.043749 -2.739886 -0.358977 H -1.076624 -1.792316 -0.644331 H -0.725611 -2.718554 0.547681 Water-30water-NPT-pos-1_00620 FINAL SINGLE POINT ENERGY -76.373522056446 Magnitude (Debye) : 1.87904 O -1.049315 -2.741786 -0.360228 H -1.075000 -1.782165 -0.648157 H -0.703069 -2.760569 0.555199 Water-30water-NPT-pos-1_00621 FINAL SINGLE POINT ENERGY -76.372718081402 Magnitude (Debye) : 1.85058 O -1.054681 -2.742935 -0.361326 H -1.072977 -1.785302 -0.646997 H -0.682658 -2.800526 0.554188 Water-30water-NPT-pos-1_00622 FINAL SINGLE POINT ENERGY -76.373312446589 Magnitude (Debye) : 1.81921 O -1.059724 -2.743495 -0.362046 H -1.070361 -1.800742 -0.640377 H -0.666099 -2.836650 0.540623 Water-30water-NPT-pos-1_00623 FINAL SINGLE POINT ENERGY -76.374283141724 Magnitude (Debye) : 1.78786 O -1.064416 -2.743909 -0.362318 H -1.067179 -1.822866 -0.629670 H -0.653552 -2.867717 0.514721 Water-30water-NPT-pos-1_00624 FINAL SINGLE POINT ENERGY -76.374263272396 Magnitude (Debye) : 1.76129 O -1.068853 -2.744808 -0.362252 H -1.063539 -1.842340 -0.617690 H -0.643269 -2.893563 0.480919 Water-30water-NPT-pos-1_00625 FINAL SINGLE POINT ENERGY -76.373571371656 Magnitude (Debye) : 1.74607 O -1.073261 -2.746756 -0.362155 H -1.059473 -1.849558 -0.607467 H -0.631589 -2.915267 0.446992 Water-30water-NPT-pos-1_00626 FINAL SINGLE POINT ENERGY -76.373619559664 Magnitude (Debye) : 1.74742 O -1.077923 -2.749888 -0.362468 H -1.054888 -1.840784 -0.600283 H -0.614039 -2.934623 0.421153 Water-30water-NPT-pos-1_00627 FINAL SINGLE POINT ENERGY -76.374215310033 Magnitude (Debye) : 1.76472 O -1.082994 -2.753805 -0.363504 H -1.049722 -1.821228 -0.594834 H -0.588091 -2.952731 0.407032 Water-30water-NPT-pos-1_00628 FINAL SINGLE POINT ENERGY -76.373989311401 Magnitude (Debye) : 1.79167 O -1.088347 -2.757906 -0.365181 H -1.044063 -1.800799 -0.588660 H -0.555491 -2.968853 0.400934 Water-30water-NPT-pos-1_00629 FINAL SINGLE POINT ENERGY -76.372952825153 Magnitude (Debye) : 1.82113 O -1.093631 -2.761728 -0.367114 H -1.038168 -1.788168 -0.579940 H -0.521249 -2.980994 0.395017 Water-30water-NPT-pos-1_00630 FINAL SINGLE POINT ENERGY -76.372575052464 Magnitude (Debye) : 1.84806 O -1.098474 -2.765050 -0.368887 H -1.032436 -1.788003 -0.568223 H -0.490649 -2.987411 0.382297 Water-30water-NPT-pos-1_00631 FINAL SINGLE POINT ENERGY -76.373696863913 Magnitude (Debye) : 1.86957 O -1.102625 -2.767879 -0.370217 H -1.027335 -1.800483 -0.554376 H -0.467128 -2.987557 0.359205 Water-30water-NPT-pos-1_00632 FINAL SINGLE POINT ENERGY -76.375405052724 Magnitude (Debye) : 1.88467 O -1.106023 -2.770431 -0.371001 H -1.023303 -1.821449 -0.540304 H -0.451338 -2.982379 0.326029 Water-30water-NPT-pos-1_00633 FINAL SINGLE POINT ENERGY -76.376014967126 Magnitude (Debye) : 1.89493 O -1.108828 -2.773093 -0.371322 H -1.020633 -1.843076 -0.528578 H -0.440714 -2.974261 0.286610 Water-30water-NPT-pos-1_00634 FINAL SINGLE POINT ENERGY -76.375350533070 Magnitude (Debye) : 1.90469 O -1.111401 -2.776270 -0.371424 H -1.019502 -1.856292 -0.521776 H -0.429661 -2.966585 0.247338 Water-30water-NPT-pos-1_00635 FINAL SINGLE POINT ENERGY -76.375104310383 Magnitude (Debye) : 1.91826 O -1.114151 -2.780129 -0.371608 H -1.020213 -1.855693 -0.521515 H -0.411592 -2.962613 0.214530 Water-30water-NPT-pos-1_00636 FINAL SINGLE POINT ENERGY -76.375697504276 Magnitude (Debye) : 1.93530 O -1.117243 -2.784445 -0.372028 H -1.023417 -1.843535 -0.527767 H -0.383330 -2.963903 0.190469 Water-30water-NPT-pos-1_00637 FINAL SINGLE POINT ENERGY -76.375540202496 Magnitude (Debye) : 1.95024 O -1.120424 -2.788751 -0.372573 H -1.029822 -1.827888 -0.539164 H -0.348135 -2.969619 0.171877 Water-30water-NPT-pos-1_00638 FINAL SINGLE POINT ENERGY -76.374220586410 Magnitude (Debye) : 1.95664 O -1.123190 -2.792602 -0.372987 H -1.039735 -1.817389 -0.553922 H -0.313420 -2.977473 0.152851 Water-30water-NPT-pos-1_00639 FINAL SINGLE POINT ENERGY -76.373223482349 Magnitude (Debye) : 1.95083 O -1.125087 -2.795739 -0.373060 H -1.052944 -1.817695 -0.570535 H -0.286246 -2.985125 0.128542 Water-30water-NPT-pos-1_00640 FINAL SINGLE POINT ENERGY -76.373741674934 Magnitude (Debye) : 1.93234 O -1.125882 -2.798134 -0.372695 H -1.068846 -1.830414 -0.588119 H -0.270586 -2.990977 0.096739 Water-30water-NPT-pos-1_00641 FINAL SINGLE POINT ENERGY -76.375225156358 Magnitude (Debye) : 1.90339 O -1.125624 -2.799982 -0.371908 H -1.086657 -1.853120 -0.606615 H -0.266387 -2.994470 0.057925 Water-30water-NPT-pos-1_00642 FINAL SINGLE POINT ENERGY -76.375992274748 Magnitude (Debye) : 1.86914 O -1.124642 -2.801656 -0.370794 H -1.105629 -1.879868 -0.626936 H -0.269295 -2.996179 0.014792 Water-30water-NPT-pos-1_00643 FINAL SINGLE POINT ENERGY -76.375394940180 Magnitude (Debye) : 1.83773 O -1.123491 -2.803583 -0.369482 H -1.125247 -1.902915 -0.650776 H -0.271224 -2.997622 -0.028696 Water-30water-NPT-pos-1_00644 FINAL SINGLE POINT ENERGY -76.374878065837 Magnitude (Debye) : 1.81781 O -1.122756 -2.806049 -0.368083 H -1.145215 -1.916428 -0.679657 H -0.263279 -3.000458 -0.069089 Water-30water-NPT-pos-1_00645 FINAL SINGLE POINT ENERGY -76.375247620964 Magnitude (Debye) : 1.81338 O -1.122718 -2.809047 -0.366646 H -1.165119 -1.920335 -0.713456 H -0.241441 -3.005006 -0.105621 Water-30water-NPT-pos-1_00646 FINAL SINGLE POINT ENERGY -76.375031320664 Magnitude (Debye) : 1.82182 O -1.123149 -2.812330 -0.365167 H -1.184049 -1.920206 -0.749851 H -0.210038 -3.009486 -0.140476 Water-30water-NPT-pos-1_00647 FINAL SINGLE POINT ENERGY -76.373604461164 Magnitude (Debye) : 1.83755 O -1.123511 -2.815572 -0.363661 H -1.200762 -1.923294 -0.785418 H -0.178407 -3.011059 -0.176611 Water-30water-NPT-pos-1_00648 FINAL SINGLE POINT ENERGY -76.372424409791 Magnitude (Debye) : 1.85603 O -1.123292 -2.818517 -0.362180 H -1.214238 -1.934981 -0.817145 H -0.155218 -3.007373 -0.215812 Water-30water-NPT-pos-1_00649 FINAL SINGLE POINT ENERGY -76.372899169061 Magnitude (Debye) : 1.87476 O -1.122186 -2.821048 -0.360790 H -1.224131 -1.957353 -0.843392 H -0.145370 -2.997346 -0.258304 Water-30water-NPT-pos-1_00650 FINAL SINGLE POINT ENERGY -76.374694160616 Magnitude (Debye) : 1.89291 O -1.120132 -2.823206 -0.359516 H -1.231032 -1.989041 -0.864326 H -0.149145 -2.981295 -0.303140 Water-30water-NPT-pos-1_00651 FINAL SINGLE POINT ENERGY -76.376019470095 Magnitude (Debye) : 1.91149 O -1.117323 -2.825188 -0.358304 H -1.236534 -2.025607 -0.882068 H -0.162132 -2.960753 -0.348820 Water-30water-NPT-pos-1_00652 FINAL SINGLE POINT ENERGY -76.375701876517 Magnitude (Debye) : 1.93364 O -1.114158 -2.827272 -0.356997 H -1.243085 -2.060674 -0.900325 H -0.175934 -2.937989 -0.393935 Water-30water-NPT-pos-1_00653 FINAL SINGLE POINT ENERGY -76.374827551417 Magnitude (Debye) : 1.96299 O -1.111085 -2.829701 -0.355403 H -1.253401 -2.088526 -0.922835 H -0.181125 -2.915089 -0.437731 Water-30water-NPT-pos-1_00654 FINAL SINGLE POINT ENERGY -76.374660903599 Magnitude (Debye) : 1.99948 O -1.108302 -2.832523 -0.353461 H -1.269484 -2.107461 -0.950802 H -0.172886 -2.892971 -0.479957 Water-30water-NPT-pos-1_00655 FINAL SINGLE POINT ENERGY -76.374193565137 Magnitude (Debye) : 2.03717 O -1.105579 -2.835532 -0.351391 H -1.291834 -2.120766 -0.981479 H -0.154573 -2.871286 -0.519899 Water-30water-NPT-pos-1_00656 FINAL SINGLE POINT ENERGY -76.372498410656 Magnitude (Debye) : 2.06764 O -1.102433 -2.838368 -0.349624 H -1.319553 -2.134129 -1.009646 H -0.134644 -2.849207 -0.555913 Water-30water-NPT-pos-1_00657 FINAL SINGLE POINT ENERGY -76.370702943537 Magnitude (Debye) : 2.08447 O -1.098437 -2.840692 -0.348593 H -1.351113 -2.152447 -1.030275 H -0.121118 -2.826119 -0.586073 Water-30water-NPT-pos-1_00658 FINAL SINGLE POINT ENERGY -76.370401068852 Magnitude (Debye) : 2.08455 O -1.093371 -2.842308 -0.348574 H -1.385116 -2.178281 -1.040292 H -0.118653 -2.801834 -0.608960 Water-30water-NPT-pos-1_00659 FINAL SINGLE POINT ENERGY -76.371908492876 Magnitude (Debye) : 2.06763 O -1.087243 -2.843209 -0.349614 H -1.420808 -2.211629 -1.039233 H -0.127934 -2.776484 -0.624120 Water-30water-NPT-pos-1_00660 FINAL SINGLE POINT ENERGY -76.373995323744 Magnitude (Debye) : 2.03615 O -1.080265 -2.843572 -0.351516 H -1.458436 -2.250262 -1.029271 H -0.145741 -2.750212 -0.632329 Water-30water-NPT-pos-1_00661 FINAL SINGLE POINT ENERGY -76.375186954348 Magnitude (Debye) : 1.99556 O -1.072817 -2.843716 -0.353880 H -1.499324 -2.290459 -1.014604 H -0.165321 -2.722703 -0.635706 Water-30water-NPT-pos-1_00662 FINAL SINGLE POINT ENERGY -76.375486642617 Magnitude (Debye) : 1.95354 O -1.065367 -2.844005 -0.356226 H -1.545273 -2.328484 -0.999798 H -0.178061 -2.692852 -0.637367 Water-30water-NPT-pos-1_00663 FINAL SINGLE POINT ENERGY -76.375867069458 Magnitude (Debye) : 1.91644 O -1.058315 -2.844701 -0.358235 H -1.596864 -2.362508 -0.987334 H -0.177704 -2.659086 -0.640162 Water-30water-NPT-pos-1_00664 FINAL SINGLE POINT ENERGY -76.375828646781 Magnitude (Debye) : 1.88576 O -1.051793 -2.845839 -0.359924 H -1.651734 -2.393322 -0.976284 H -0.165034 -2.620579 -0.645101 Water-30water-NPT-pos-1_00665 FINAL SINGLE POINT ENERGY -76.374151786286 Magnitude (Debye) : 1.85892 O -1.045668 -2.847229 -0.361579 H -1.704788 -2.423050 -0.963515 H -0.147645 -2.578205 -0.651160 Water-30water-NPT-pos-1_00666 FINAL SINGLE POINT ENERGY -76.371457256035 Magnitude (Debye) : 1.83317 O -1.039723 -2.848600 -0.363520 H -1.750230 -2.453324 -0.945987 H -0.135007 -2.534202 -0.656557 Water-30water-NPT-pos-1_00667 FINAL SINGLE POINT ENERGY -76.369721847371 Magnitude (Debye) : 1.80789 O -1.033806 -2.849749 -0.365933 H -1.783560 -2.484429 -0.922222 H -0.134335 -2.491088 -0.659914 Water-30water-NPT-pos-1_00668 FINAL SINGLE POINT ENERGY -76.370177959467 Magnitude (Debye) : 1.78459 O -1.027845 -2.850616 -0.368821 H -1.802824 -2.515353 -0.892726 H -0.149136 -2.450756 -0.660698 Water-30water-NPT-pos-1_00669 FINAL SINGLE POINT ENERGY -76.372229772028 Magnitude (Debye) : 1.76616 O -1.021816 -2.851304 -0.372009 H -1.809336 -2.544148 -0.859865 H -0.178982 -2.413854 -0.659313 Water-30water-NPT-pos-1_00670 FINAL SINGLE POINT ENERGY -76.373990262836 Magnitude (Debye) : 1.75708 O -1.015723 -2.852083 -0.375178 H -1.807922 -2.568311 -0.827416 H -0.219518 -2.379240 -0.657122 Water-30water-NPT-pos-1_00671 FINAL SINGLE POINT ENERGY -76.374389205732 Magnitude (Debye) : 1.76344 O -1.009620 -2.853368 -0.377929 H -1.806019 -2.585332 -0.799644 H -0.263052 -2.343653 -0.656333 Water-30water-NPT-pos-1_00672 FINAL SINGLE POINT ENERGY -76.374631650684 Magnitude (Debye) : 1.79034 O -1.003630 -2.855592 -0.379937 H -1.810563 -2.593641 -0.779571 H -0.301280 -2.302584 -0.659272 Water-30water-NPT-pos-1_00673 FINAL SINGLE POINT ENERGY -76.375646416997 Magnitude (Debye) : 1.83700 O -0.997902 -2.858923 -0.381156 H -1.823659 -2.593613 -0.767269 H -0.330249 -2.253544 -0.666741 Water-30water-NPT-pos-1_00674 FINAL SINGLE POINT ENERGY -76.375818574104 Magnitude (Debye) : 1.89532 O -0.992530 -2.863024 -0.381877 H -1.841347 -2.587621 -0.759971 H -0.352886 -2.199254 -0.676851 Water-30water-NPT-pos-1_00675 FINAL SINGLE POINT ENERGY -76.374116900840 Magnitude (Debye) : 1.95453 O -0.987555 -2.867198 -0.382547 H -1.856896 -2.579023 -0.753980 H -0.375485 -2.146533 -0.686012 Water-30water-NPT-pos-1_00676 FINAL SINGLE POINT ENERGY -76.371981902444 Magnitude (Debye) : 2.00602 O -0.983025 -2.870731 -0.383544 H -1.864713 -2.571066 -0.746370 H -0.402942 -2.102445 -0.690843 Water-30water-NPT-pos-1_00677 FINAL SINGLE POINT ENERGY -76.371219039887 Magnitude (Debye) : 2.04450 O -0.978988 -2.873125 -0.385081 H -1.862326 -2.566262 -0.735623 H -0.436880 -2.071674 -0.689225 Water-30water-NPT-pos-1_00678 FINAL SINGLE POINT ENERGY -76.371991164342 Magnitude (Debye) : 2.06740 O -0.975452 -2.874184 -0.387185 H -1.850940 -2.566095 -0.721662 H -0.475749 -2.055599 -0.680526 Water-30water-NPT-pos-1_00679 FINAL SINGLE POINT ENERGY -76.372811708093 Magnitude (Debye) : 2.07484 O -0.972358 -2.874050 -0.389719 H -1.835375 -2.570892 -0.705709 H -0.515424 -2.051878 -0.665561 Water-30water-NPT-pos-1_00680 FINAL SINGLE POINT ENERGY -76.372305750003 Magnitude (Debye) : 2.07035 O -0.969591 -2.873202 -0.392412 H -1.823215 -2.579921 -0.689919 H -0.549941 -2.054213 -0.646432 Water-30water-NPT-pos-1_00681 FINAL SINGLE POINT ENERGY -76.371473052349 Magnitude (Debye) : 2.06013 O -0.967056 -2.872329 -0.394954 H -1.822184 -2.592023 -0.676513 H -0.572972 -2.053498 -0.625907 Water-30water-NPT-pos-1_00682 FINAL SINGLE POINT ENERGY -76.372368021279 Magnitude (Debye) : 2.04901 O -0.964784 -2.871970 -0.397170 H -1.835720 -2.606704 -0.666435 H -0.580527 -2.042213 -0.605981 Water-30water-NPT-pos-1_00683 FINAL SINGLE POINT ENERGY -76.374082387726 Magnitude (Debye) : 2.03611 O -0.962930 -2.872099 -0.399129 H -1.860250 -2.624539 -0.658752 H -0.573464 -2.020115 -0.586605 Water-30water-NPT-pos-1_00684 FINAL SINGLE POINT ENERGY -76.374190451452 Magnitude (Debye) : 2.01624 O -0.961669 -2.872171 -0.401047 H -1.887427 -2.646244 -0.651512 H -0.556892 -1.994338 -0.566310 Water-30water-NPT-pos-1_00685 FINAL SINGLE POINT ENERGY -76.372829182557 Magnitude (Debye) : 1.98503 O -0.961100 -2.871565 -0.403111 H -1.908733 -2.671639 -0.642985 H -0.537173 -1.973853 -0.543854 Water-30water-NPT-pos-1_00686 FINAL SINGLE POINT ENERGY -76.371956172049 Magnitude (Debye) : 1.94153 O -0.961209 -2.869903 -0.405393 H -1.918602 -2.699430 -0.632294 H -0.519630 -1.965006 -0.518996 Water-30water-NPT-pos-1_00687 FINAL SINGLE POINT ENERGY -76.372643742354 Magnitude (Debye) : 1.88793 O -0.961845 -2.867134 -0.407853 H -1.915638 -2.727514 -0.619517 H -0.507695 -1.970167 -0.492351 Water-30water-NPT-pos-1_00688 FINAL SINGLE POINT ENERGY -76.374071725314 Magnitude (Debye) : 1.82875 O -0.962722 -2.863512 -0.410380 H -1.902927 -2.753386 -0.605583 H -0.502643 -1.987691 -0.464973 Water-30water-NPT-pos-1_00689 FINAL SINGLE POINT ENERGY -76.374420248238 Magnitude (Debye) : 1.77111 O -0.963457 -2.859564 -0.412821 H -1.887652 -2.774607 -0.592028 H -0.503334 -2.012011 -0.437961 Water-30water-NPT-pos-1_00690 FINAL SINGLE POINT ENERGY -76.373257103614 Magnitude (Debye) : 1.72507 O -0.963705 -2.856018 -0.415045 H -1.878908 -2.789268 -0.580446 H -0.506200 -2.034105 -0.412098 Water-30water-NPT-pos-1_00691 FINAL SINGLE POINT ENERGY -76.372405839930 Magnitude (Debye) : 1.70062 O -0.963370 -2.853606 -0.417008 H -1.882882 -2.796276 -0.571599 H -0.506634 -2.044100 -0.387549 Water-30water-NPT-pos-1_00692 FINAL SINGLE POINT ENERGY -76.372865758739 Magnitude (Debye) : 1.70177 O -0.962663 -2.852686 -0.418779 H -1.898421 -2.795225 -0.564866 H -0.502421 -2.036960 -0.364022 Water-30water-NPT-pos-1_00693 FINAL SINGLE POINT ENERGY -76.373017362827 Magnitude (Debye) : 1.72448 O -0.961882 -2.853015 -0.420458 H -1.918125 -2.786155 -0.558714 H -0.496177 -2.016388 -0.341545 Water-30water-NPT-pos-1_00694 FINAL SINGLE POINT ENERGY -76.372035675593 Magnitude (Debye) : 1.76117 O -0.961218 -2.853967 -0.422096 H -1.933428 -2.769581 -0.551651 H -0.493330 -1.991606 -0.320912 Water-30water-NPT-pos-1_00695 FINAL SINGLE POINT ENERGY -76.371310611975 Magnitude (Debye) : 1.80504 O -0.960745 -2.854906 -0.423682 H -1.938413 -2.746598 -0.542804 H -0.498509 -1.971524 -0.303284 Water-30water-NPT-pos-1_00696 FINAL SINGLE POINT ENERGY -76.372207502036 Magnitude (Debye) : 1.85112 O -0.960445 -2.855388 -0.425176 H -1.931176 -2.718782 -0.532018 H -0.513762 -1.961725 -0.289598 Water-30water-NPT-pos-1_00697 FINAL SINGLE POINT ENERGY -76.374321568283 Magnitude (Debye) : 1.89595 O -0.960214 -2.855219 -0.426532 H -1.913953 -2.687872 -0.519741 H -0.538287 -1.963783 -0.280144 Water-30water-NPT-pos-1_00698 FINAL SINGLE POINT ENERGY -76.375764271350 Magnitude (Debye) : 1.93800 O -0.959890 -2.854496 -0.427727 H -1.892600 -2.655427 -0.506828 H -0.568600 -1.975078 -0.274331 Water-30water-NPT-pos-1_00699 FINAL SINGLE POINT ENERGY -76.375103731660 Magnitude (Debye) : 1.97834 O -0.959336 -2.853616 -0.428788 H -1.874867 -2.622664 -0.494284 H -0.598933 -1.988780 -0.270621 Water-30water-NPT-pos-1_00700 FINAL SINGLE POINT ENERGY -76.373273993655 Magnitude (Debye) : 2.01935 O -0.958578 -2.853133 -0.429792 H -1.866916 -2.590775 -0.482920 H -0.622558 -1.995505 -0.266881 Water-30water-NPT-pos-1_00701 FINAL SINGLE POINT ENERGY -76.372215311297 Magnitude (Debye) : 2.06080 O -0.957848 -2.853370 -0.430813 H -1.869791 -2.561664 -0.473126 H -0.634560 -1.988516 -0.261492 Water-30water-NPT-pos-1_00702 FINAL SINGLE POINT ENERGY -76.371676571146 Magnitude (Debye) : 2.09721 O -0.957435 -2.854052 -0.431830 H -1.879297 -2.538126 -0.464985 H -0.634210 -1.969404 -0.254640 Water-30water-NPT-pos-1_00703 FINAL SINGLE POINT ENERGY -76.370564556621 Magnitude (Debye) : 2.12061 O -0.957532 -2.854428 -0.432727 H -1.889211 -2.522991 -0.458472 H -0.624348 -1.946974 -0.248215 Water-30water-NPT-pos-1_00704 FINAL SINGLE POINT ENERGY -76.369554857052 Magnitude (Debye) : 2.12491 O -0.958186 -2.853744 -0.433361 H -1.894524 -2.518103 -0.453549 H -0.608934 -1.931004 -0.244499 Water-30water-NPT-pos-1_00705 FINAL SINGLE POINT ENERGY -76.370031192829 Magnitude (Debye) : 2.10756 O -0.959307 -2.851553 -0.433630 H -1.893084 -2.523785 -0.450172 H -0.591385 -1.928008 -0.245160 Water-30water-NPT-pos-1_00706 FINAL SINGLE POINT ENERGY -76.372146458294 Magnitude (Debye) : 2.06917 O -0.960678 -2.847803 -0.433496 H -1.886087 -2.538735 -0.448250 H -0.573901 -1.940074 -0.250885 Water-30water-NPT-pos-1_00707 FINAL SINGLE POINT ENERGY -76.374554496706 Magnitude (Debye) : 2.01339 O -0.961987 -2.842833 -0.432988 H -1.877854 -2.560268 -0.447629 H -0.557132 -1.964783 -0.261323 Water-30water-NPT-pos-1_00708 FINAL SINGLE POINT ENERGY -76.375683232975 Magnitude (Debye) : 1.94734 O -0.962937 -2.837328 -0.432207 H -1.874452 -2.584982 -0.448099 H -0.539859 -1.995306 -0.275166 Water-30water-NPT-pos-1_00709 FINAL SINGLE POINT ENERGY -76.375461470042 Magnitude (Debye) : 1.88080 O -0.963430 -2.832146 -0.431293 H -1.880557 -2.609881 -0.449397 H -0.519126 -2.021594 -0.290546 Water-30water-NPT-pos-1_00710 FINAL SINGLE POINT ENERGY -76.375059168289 Magnitude (Debye) : 1.82223 O -0.963661 -2.827988 -0.430365 H -1.895982 -2.633181 -0.451190 H -0.492069 -2.034622 -0.306015 Water-30water-NPT-pos-1_00711 FINAL SINGLE POINT ENERGY -76.374440069953 Magnitude (Debye) : 1.77501 O -0.963917 -2.825023 -0.429453 H -1.915378 -2.654068 -0.453090 H -0.459455 -2.032426 -0.321594 Water-30water-NPT-pos-1_00712 FINAL SINGLE POINT ENERGY -76.372606287132 Magnitude (Debye) : 1.73835 O -0.964288 -2.822887 -0.428506 H -1.931553 -2.671905 -0.454747 H -0.426903 -2.021048 -0.338558 Water-30water-NPT-pos-1_00713 FINAL SINGLE POINT ENERGY -76.370271767086 Magnitude (Debye) : 1.71102 O -0.964647 -2.821060 -0.427460 H -1.938958 -2.685880 -0.455929 H -0.401797 -2.009154 -0.358187 Water-30water-NPT-pos-1_00714 FINAL SINGLE POINT ENERGY -76.369242868867 Magnitude (Debye) : 1.69290 O -0.964772 -2.819168 -0.426285 H -1.935449 -2.695088 -0.456561 H -0.389793 -2.003206 -0.381050 Water-30water-NPT-pos-1_00715 FINAL SINGLE POINT ENERGY -76.370163432713 Magnitude (Debye) : 1.68478 O -0.964412 -2.817094 -0.424984 H -1.922726 -2.698703 -0.456750 H -0.393268 -2.005837 -0.407005 Water-30water-NPT-pos-1_00716 FINAL SINGLE POINT ENERGY -76.371953308047 Magnitude (Debye) : 1.68843 O -0.963343 -2.814997 -0.423573 H -1.905964 -2.696130 -0.456762 H -0.410950 -2.015607 -0.435531 Water-30water-NPT-pos-1_00717 FINAL SINGLE POINT ENERGY -76.373047538272 Magnitude (Debye) : 1.70727 O -0.961462 -2.813302 -0.422065 H -1.892219 -2.687171 -0.456949 H -0.437949 -2.026892 -0.466197 Water-30water-NPT-pos-1_00718 FINAL SINGLE POINT ENERGY -76.373461920409 Magnitude (Debye) : 1.74496 O -0.958907 -2.812599 -0.420432 H -1.887109 -2.672248 -0.457600 H -0.466819 -2.030786 -0.499230 Water-30water-NPT-pos-1_00719 FINAL SINGLE POINT ENERGY -76.374583729523 Magnitude (Debye) : 1.80111 O -0.956047 -2.813318 -0.418611 H -1.891368 -2.652650 -0.458779 H -0.491128 -2.019569 -0.535635 Water-30water-NPT-pos-1_00720 FINAL SINGLE POINT ENERGY -76.375818689880 Magnitude (Debye) : 1.86875 O -0.953219 -2.815294 -0.416570 H -1.900570 -2.630566 -0.460268 H -0.509906 -1.993679 -0.576092 Water-30water-NPT-pos-1_00721 FINAL SINGLE POINT ENERGY -76.375250183260 Magnitude (Debye) : 1.93718 O -0.950579 -2.817741 -0.414397 H -1.908244 -2.608753 -0.461645 H -0.527151 -1.962489 -0.619596 Water-30water-NPT-pos-1_00722 FINAL SINGLE POINT ENERGY -76.373313307953 Magnitude (Debye) : 1.99670 O -0.948172 -2.819726 -0.412261 H -1.909235 -2.589971 -0.462406 H -0.547242 -1.937602 -0.663747 Water-30water-NPT-pos-1_00723 FINAL SINGLE POINT ENERGY -76.371950277501 Magnitude (Debye) : 2.04101 O -0.946008 -2.820553 -0.410341 H -1.901458 -2.576467 -0.462043 H -0.572134 -1.927317 -0.706008 Water-30water-NPT-pos-1_00724 FINAL SINGLE POINT ENERGY -76.372004101155 Magnitude (Debye) : 2.06715 O -0.944042 -2.819910 -0.408759 H -1.886408 -2.569623 -0.460111 H -0.601070 -1.934966 -0.744718 Water-30water-NPT-pos-1_00725 FINAL SINGLE POINT ENERGY -76.372573865683 Magnitude (Debye) : 2.07531 O -0.942156 -2.817891 -0.407547 H -1.868956 -2.569808 -0.456261 H -0.631104 -1.958915 -0.779762 Water-30water-NPT-pos-1_00726 FINAL SINGLE POINT ENERGY -76.372383569739 Magnitude (Debye) : 2.06910 O -0.940195 -2.814970 -0.406608 H -1.856134 -2.576527 -0.450209 H -0.657769 -1.992881 -0.813206 Water-30water-NPT-pos-1_00727 FINAL SINGLE POINT ENERGY -76.371842662819 Magnitude (Debye) : 2.05493 O -0.938073 -2.811852 -0.405704 H -1.854213 -2.588973 -0.441659 H -0.676117 -2.027231 -0.849471 Water-30water-NPT-pos-1_00728 FINAL SINGLE POINT ENERGY -76.372693011582 Magnitude (Debye) : 2.03849 O -0.935891 -2.809128 -0.404546 H -1.864848 -2.606732 -0.430362 H -0.682671 -2.053312 -0.893584 Water-30water-NPT-pos-1_00729 FINAL SINGLE POINT ENERGY -76.374457563326 Magnitude (Debye) : 2.02026 O -0.933896 -2.806880 -0.403033 H -1.883611 -2.629837 -0.416415 H -0.677553 -2.069666 -0.947072 Water-30water-NPT-pos-1_00730 FINAL SINGLE POINT ENERGY -76.374712401353 Magnitude (Debye) : 1.99619 O -0.932314 -2.804684 -0.401385 H -1.902666 -2.658076 -0.400546 H -0.664505 -2.082778 -1.005666 Water-30water-NPT-pos-1_00731 FINAL SINGLE POINT ENERGY -76.373232656801 Magnitude (Debye) : 1.96250 O -0.931247 -2.802027 -0.399984 H -1.914774 -2.690494 -0.384057 H -0.648628 -2.101151 -1.061942 Water-30water-NPT-pos-1_00732 FINAL SINGLE POINT ENERGY -76.371916541319 Magnitude (Debye) : 1.91866 O -0.930653 -2.798610 -0.399149 H -1.915797 -2.725505 -0.368509 H -0.634369 -2.130497 -1.109155 Water-30water-NPT-pos-1_00733 FINAL SINGLE POINT ENERGY -76.372107696911 Magnitude (Debye) : 1.86714 O -0.930339 -2.794403 -0.399043 H -1.905607 -2.761291 -0.355372 H -0.624734 -2.172702 -1.143258 Water-30water-NPT-pos-1_00734 FINAL SINGLE POINT ENERGY -76.373356058418 Magnitude (Debye) : 1.81286 O -0.929979 -2.789604 -0.399643 H -1.888074 -2.796292 -0.345771 H -0.621063 -2.226355 -1.163712 Water-30water-NPT-pos-1_00735 FINAL SINGLE POINT ENERGY -76.374084706116 Magnitude (Debye) : 1.76339 O -0.929192 -2.784570 -0.400705 H -1.870072 -2.829704 -0.340322 H -0.622792 -2.287316 -1.174134 Water-30water-NPT-pos-1_00736 FINAL SINGLE POINT ENERGY -76.373491270088 Magnitude (Debye) : 1.72922 O -0.927714 -2.779735 -0.401726 H -1.858745 -2.861645 -0.339192 H -0.627294 -2.349470 -1.182703 Water-30water-NPT-pos-1_00737 FINAL SINGLE POINT ENERGY -76.372935690055 Magnitude (Debye) : 1.72010 O -0.925579 -2.775470 -0.402036 H -1.857496 -2.892691 -0.342503 H -0.630737 -2.406735 -1.200220 Water-30water-NPT-pos-1_00738 FINAL SINGLE POINT ENERGY -76.373732977626 Magnitude (Debye) : 1.73834 O -0.923084 -2.771909 -0.401192 H -1.863899 -2.923028 -0.350668 H -0.630816 -2.456713 -1.233368 Water-30water-NPT-pos-1_00739 FINAL SINGLE POINT ENERGY -76.374263499236 Magnitude (Debye) : 1.77753 O -0.920524 -2.768899 -0.399411 H -1.871751 -2.952074 -0.364188 H -0.628949 -2.501994 -1.278195 Water-30water-NPT-pos-1_00740 FINAL SINGLE POINT ENERGY -76.373253919006 Magnitude (Debye) : 1.82764 O -0.918067 -2.766206 -0.397405 H -1.874797 -2.978874 -0.383121 H -0.628627 -2.546635 -1.323168 Water-30water-NPT-pos-1_00741 FINAL SINGLE POINT ENERGY -76.372039586376 Magnitude (Debye) : 1.87984 O -0.915789 -2.763692 -0.395926 H -1.869192 -3.002700 -0.406764 H -0.632513 -2.592944 -1.356994 Water-30water-NPT-pos-1_00742 FINAL SINGLE POINT ENERGY -76.372231486437 Magnitude (Debye) : 1.92786 O -0.913686 -2.761333 -0.395508 H -1.854397 -3.023475 -0.433668 H -0.641293 -2.641014 -1.372692 Water-30water-NPT-pos-1_00743 FINAL SINGLE POINT ENERGY -76.373737800548 Magnitude (Debye) : 1.96790 O -0.911680 -2.759178 -0.396392 H -1.833147 -3.041980 -0.461917 H -0.653759 -2.689509 -1.368494 Water-30water-NPT-pos-1_00744 FINAL SINGLE POINT ENERGY -76.374843117877 Magnitude (Debye) : 1.99895 O -0.909657 -2.757304 -0.398488 H -1.810646 -3.059772 -0.489492 H -0.667011 -2.736475 -1.348189 Water-30water-NPT-pos-1_00745 FINAL SINGLE POINT ENERGY -76.373941820541 Magnitude (Debye) : 2.02311 O -0.907568 -2.755776 -0.401330 H -1.792654 -3.078641 -0.514536 H -0.676571 -2.780069 -1.321374 Water-30water-NPT-pos-1_00746 FINAL SINGLE POINT ENERGY -76.371924604558 Magnitude (Debye) : 2.04423 O -0.905544 -2.754623 -0.404173 H -1.782767 -3.099601 -0.535423 H -0.677069 -2.819342 -1.301761 Water-30water-NPT-pos-1_00747 FINAL SINGLE POINT ENERGY -76.371529633522 Magnitude (Debye) : 2.06395 O -0.903889 -2.753873 -0.406431 H -1.780573 -3.122066 -0.550771 H -0.664320 -2.854463 -1.300150 Water-30water-NPT-pos-1_00748 FINAL SINGLE POINT ENERGY -76.372425954738 Magnitude (Debye) : 2.07852 O -0.902863 -2.753618 -0.408234 H -1.782300 -3.144023 -0.559603 H -0.637999 -2.885460 -1.315471 Water-30water-NPT-pos-1_00749 FINAL SINGLE POINT ENERGY -76.372339433597 Magnitude (Debye) : 2.08108 O -0.902523 -2.754028 -0.410331 H -1.783229 -3.163077 -0.561602 H -0.601816 -2.911057 -1.336141 Water-30water-NPT-pos-1_00750 FINAL SINGLE POINT ENERGY -76.371559675281 Magnitude (Debye) : 2.06633 O -0.902746 -2.755254 -0.413488 H -1.779910 -3.177556 -0.557219 H -0.561149 -2.929436 -1.349460 Water-30water-NPT-pos-1_00751 FINAL SINGLE POINT ENERGY -76.371728348020 Magnitude (Debye) : 2.03243 O -0.903284 -2.757351 -0.418141 H -1.771328 -3.187150 -0.547569 H -0.520930 -2.939406 -1.347286 Water-30water-NPT-pos-1_00752 FINAL SINGLE POINT ENERGY -76.373388798769 Magnitude (Debye) : 1.98047 O -0.903815 -2.760241 -0.424347 H -1.759162 -3.193082 -0.534264 H -0.484618 -2.940897 -1.327076 Water-30water-NPT-pos-1_00753 FINAL SINGLE POINT ENERGY -76.375344250405 Magnitude (Debye) : 1.91425 O -0.904024 -2.763729 -0.431812 H -1.747201 -3.197837 -0.519176 H -0.453575 -2.935089 -1.291646 Water-30water-NPT-pos-1_00754 FINAL SINGLE POINT ENERGY -76.375697421650 Magnitude (Debye) : 1.84082 O -0.903756 -2.767539 -0.439919 H -1.739642 -3.204257 -0.504116 H -0.426292 -2.924388 -1.249094 Water-30water-NPT-pos-1_00755 FINAL SINGLE POINT ENERGY -76.374024022323 Magnitude (Debye) : 1.77002 O -0.903189 -2.771392 -0.447807 H -1.738582 -3.214186 -0.490573 H -0.397974 -2.912065 -1.211715 Water-30water-NPT-pos-1_00756 FINAL SINGLE POINT ENERGY -76.372386573141 Magnitude (Debye) : 1.71067 O -0.902785 -2.775120 -0.454681 H -1.742489 -3.227598 -0.479787 H -0.362815 -2.901089 -1.190881 Water-30water-NPT-pos-1_00757 FINAL SINGLE POINT ENERGY -76.371550088925 Magnitude (Debye) : 1.66661 O -0.902847 -2.778723 -0.460312 H -1.747166 -3.243061 -0.472969 H -0.319992 -2.892597 -1.188799 Water-30water-NPT-pos-1_00758 FINAL SINGLE POINT ENERGY -76.369814241244 Magnitude (Debye) : 1.63778 O -0.903202 -2.782293 -0.465110 H -1.748191 -3.258951 -0.471303 H -0.276292 -2.885975 -1.197470 Water-30water-NPT-pos-1_00759 FINAL SINGLE POINT ENERGY -76.367455629334 Magnitude (Debye) : 1.62279 O -0.903413 -2.785881 -0.469651 H -1.742759 -3.274338 -0.475706 H -0.241082 -2.880322 -1.206489 Water-30water-NPT-pos-1_00760 FINAL SINGLE POINT ENERGY -76.366484685300 Magnitude (Debye) : 1.61968 O -0.903062 -2.789454 -0.474336 H -1.730385 -3.289312 -0.486622 H -0.221169 -2.875259 -1.208786 Water-30water-NPT-pos-1_00761 FINAL SINGLE POINT ENERGY -76.367856719107 Magnitude (Debye) : 1.62678 O -0.901881 -2.792926 -0.479317 H -1.712736 -3.304942 -0.504011 H -0.219084 -2.870941 -1.201826 Water-30water-NPT-pos-1_00762 FINAL SINGLE POINT ENERGY -76.370456710127 Magnitude (Debye) : 1.64407 O -0.899824 -2.796207 -0.484501 H -1.692797 -3.322868 -0.527465 H -0.232746 -2.867848 -1.187516 Water-30water-NPT-pos-1_00763 FINAL SINGLE POINT ENERGY -76.372056446619 Magnitude (Debye) : 1.67365 O -0.897167 -2.799249 -0.489523 H -1.673494 -3.344458 -0.556288 H -0.255211 -2.866587 -1.172391 Water-30water-NPT-pos-1_00764 FINAL SINGLE POINT ENERGY -76.372227345208 Magnitude (Debye) : 1.71775 O -0.894529 -2.802079 -0.493788 H -1.656299 -3.369845 -0.589532 H -0.275563 -2.867695 -1.166901 Water-30water-NPT-pos-1_00765 FINAL SINGLE POINT ENERGY -76.373369151572 Magnitude (Debye) : 1.77561 O -0.892566 -2.804821 -0.496781 H -1.640725 -3.397549 -0.626018 H -0.284117 -2.871233 -1.180359 Water-30water-NPT-pos-1_00766 FINAL SINGLE POINT ENERGY -76.375280435724 Magnitude (Debye) : 1.84231 O -0.891433 -2.807691 -0.498604 H -1.625050 -3.425015 -0.664357 H -0.280309 -2.876213 -1.212439 Water-30water-NPT-pos-1_00767 FINAL SINGLE POINT ENERGY -76.375196586353 Magnitude (Debye) : 1.90961 O -0.890729 -2.810932 -0.500002 H -1.607551 -3.449486 -0.702932 H -0.272288 -2.880760 -1.252718 Water-30water-NPT-pos-1_00768 FINAL SINGLE POINT ENERGY -76.373425241060 Magnitude (Debye) : 1.96887 O -0.889953 -2.814732 -0.501831 H -1.587385 -3.468796 -0.739964 H -0.268988 -2.882977 -1.288952 Water-30water-NPT-pos-1_00769 FINAL SINGLE POINT ENERGY -76.372203138165 Magnitude (Debye) : 2.01377 O -0.888767 -2.819182 -0.504703 H -1.565044 -3.481926 -0.773728 H -0.275573 -2.881480 -1.312649 Water-30water-NPT-pos-1_00770 FINAL SINGLE POINT ENERGY -76.372623482940 Magnitude (Debye) : 2.04088 O -0.887027 -2.824290 -0.508894 H -1.542423 -3.489253 -0.802847 H -0.293004 -2.875412 -1.320253 Water-30water-NPT-pos-1_00771 FINAL SINGLE POINT ENERGY -76.373694352369 Magnitude (Debye) : 2.04963 O -0.884776 -2.830009 -0.514326 H -1.522498 -3.492465 -0.826564 H -0.318470 -2.864244 -1.313296 Water-30water-NPT-pos-1_00772 FINAL SINGLE POINT ENERGY -76.373474001811 Magnitude (Debye) : 2.04289 O -0.882266 -2.836266 -0.520540 H -1.508635 -3.493984 -0.844804 H -0.345552 -2.847521 -1.298921 Water-30water-NPT-pos-1_00773 FINAL SINGLE POINT ENERGY -76.372116587764 Magnitude (Debye) : 2.02709 O -0.879958 -2.843012 -0.526735 H -1.503545 -3.495986 -0.857963 H -0.365104 -2.824558 -1.289335 Water-30water-NPT-pos-1_00774 FINAL SINGLE POINT ENERGY -76.372699662487 Magnitude (Debye) : 2.00906 O -0.878315 -2.850274 -0.532142 H -1.508192 -3.499371 -0.866603 H -0.369555 -2.794318 -1.296078 Water-30water-NPT-pos-1_00775 FINAL SINGLE POINT ENERGY -76.374902590573 Magnitude (Debye) : 1.99089 O -0.877404 -2.858111 -0.536666 H -1.521293 -3.503337 -0.871260 H -0.359690 -2.756355 -1.319826 Water-30water-NPT-pos-1_00776 FINAL SINGLE POINT ENERGY -76.375041988909 Magnitude (Debye) : 1.96969 O -0.876865 -2.866483 -0.540931 H -1.539860 -3.505909 -0.872454 H -0.344632 -2.712485 -1.349651 Water-30water-NPT-pos-1_00777 FINAL SINGLE POINT ENERGY -76.373005092595 Magnitude (Debye) : 1.94231 O -0.876296 -2.875214 -0.545647 H -1.560365 -3.504954 -0.870782 H -0.334743 -2.666569 -1.372891 Water-30water-NPT-pos-1_00778 FINAL SINGLE POINT ENERGY -76.371433774909 Magnitude (Debye) : 1.90817 O -0.875466 -2.884061 -0.551218 H -1.579812 -3.499049 -0.867007 H -0.337102 -2.622804 -1.381465 Water-30water-NPT-pos-1_00779 FINAL SINGLE POINT ENERGY -76.372017924770 Magnitude (Debye) : 1.86926 O -0.874319 -2.892793 -0.557699 H -1.596438 -3.487907 -0.862140 H -0.354784 -2.584338 -1.372681 Water-30water-NPT-pos-1_00780 FINAL SINGLE POINT ENERGY -76.373995835329 Magnitude (Debye) : 1.82983 O -0.872944 -2.901260 -0.564822 H -1.610028 -3.472399 -0.857439 H -0.387040 -2.552316 -1.348920 Water-30water-NPT-pos-1_00781 FINAL SINGLE POINT ENERGY -76.374825445421 Magnitude (Debye) : 1.79694 O -0.871576 -2.909484 -0.571992 H -1.621793 -3.454269 -0.854245 H -0.429328 -2.524810 -1.317939 Water-30water-NPT-pos-1_00782 FINAL SINGLE POINT ENERGY -76.373597854390 Magnitude (Debye) : 1.77989 O -0.870589 -2.917720 -0.578327 H -1.633781 -3.435617 -0.853714 H -0.473974 -2.495981 -1.292491 Water-30water-NPT-pos-1_00783 FINAL SINGLE POINT ENERGY -76.373503025318 Magnitude (Debye) : 1.78619 O -0.870320 -2.926343 -0.582991 H -1.647913 -3.418244 -0.856567 H -0.513923 -2.458209 -1.284991 Water-30water-NPT-pos-1_00784 FINAL SINGLE POINT ENERGY -76.375225357768 Magnitude (Debye) : 1.81629 O -0.870760 -2.935402 -0.585863 H -1.664952 -3.403087 -0.862944 H -0.548668 -2.409411 -1.296864 Water-30water-NPT-pos-1_00785 FINAL SINGLE POINT ENERGY -76.375120103967 Magnitude (Debye) : 1.86233 O -0.871638 -2.944397 -0.587640 H -1.683918 -3.390033 -0.872287 H -0.583516 -2.356677 -1.317055 Water-30water-NPT-pos-1_00786 FINAL SINGLE POINT ENERGY -76.372897028110 Magnitude (Debye) : 1.91287 O -0.872813 -2.952655 -0.589187 H -1.702380 -3.378270 -0.883327 H -0.623204 -2.310202 -1.332449 Water-30water-NPT-pos-1_00787 FINAL SINGLE POINT ENERGY -76.371201097801 Magnitude (Debye) : 1.95874 O -0.874366 -2.959665 -0.591119 H -1.717506 -3.366983 -0.894333 H -0.669238 -2.277477 -1.334487 Water-30water-NPT-pos-1_00788 FINAL SINGLE POINT ENERGY -76.371708567207 Magnitude (Debye) : 1.99440 O -0.876496 -2.965170 -0.593743 H -1.727231 -3.356014 -0.903536 H -0.720452 -2.261721 -1.319793 Water-30water-NPT-pos-1_00789 FINAL SINGLE POINT ENERGY -76.373644903542 Magnitude (Debye) : 2.01730 O -0.879406 -2.969178 -0.597061 H -1.731055 -3.346189 -0.909542 H -0.774006 -2.261573 -1.289634 Water-30water-NPT-pos-1_00790 FINAL SINGLE POINT ENERGY -76.374337442984 Magnitude (Debye) : 2.02803 O -0.883236 -2.972005 -0.600753 H -1.730293 -3.339308 -0.911573 H -0.826296 -2.270478 -1.249980 Water-30water-NPT-pos-1_00791 FINAL SINGLE POINT ENERGY -76.372488475408 Magnitude (Debye) : 2.03091 O -0.888017 -2.974295 -0.604178 H -1.727770 -3.337837 -0.909558 H -0.874046 -2.276400 -1.211222 Water-30water-NPT-pos-1_00792 FINAL SINGLE POINT ENERGY -76.371411965797 Magnitude (Debye) : 2.03209 O -0.893648 -2.976799 -0.606624 H -1.726851 -3.344236 -0.904009 H -0.915626 -2.265590 -1.184279 Water-30water-NPT-pos-1_00793 FINAL SINGLE POINT ENERGY -76.373217847135 Magnitude (Debye) : 2.03371 O -0.899965 -2.979751 -0.607869 H -1.729857 -3.359958 -0.895657 H -0.951191 -2.233096 -1.172044 Water-30water-NPT-pos-1_00794 FINAL SINGLE POINT ENERGY -76.374321515545 Magnitude (Debye) : 2.03098 O -0.906928 -2.982585 -0.608360 H -1.736695 -3.384592 -0.884977 H -0.981176 -2.188026 -1.167003 Water-30water-NPT-pos-1_00795 FINAL SINGLE POINT ENERGY -76.373115275540 Magnitude (Debye) : 2.01705 O -0.914662 -2.984508 -0.608725 H -1.744820 -3.415789 -0.871973 H -1.005638 -2.144810 -1.159374 Water-30water-NPT-pos-1_00796 FINAL SINGLE POINT ENERGY -76.371666282200 Magnitude (Debye) : 1.98787 O -0.923347 -2.985017 -0.609383 H -1.750598 -3.450008 -0.856422 H -1.024783 -2.114591 -1.143002 Water-30water-NPT-pos-1_00797 FINAL SINGLE POINT ENERGY -76.371993660047 Magnitude (Debye) : 1.94319 O -0.933092 -2.983982 -0.610486 H -1.751003 -3.483584 -0.838254 H -1.039329 -2.102944 -1.115970 Water-30water-NPT-pos-1_00798 FINAL SINGLE POINT ENERGY -76.373921092593 Magnitude (Debye) : 1.88585 O -0.943867 -2.981619 -0.611945 H -1.744744 -3.513632 -0.817793 H -1.050613 -2.109783 -1.079899 Water-30water-NPT-pos-1_00799 FINAL SINGLE POINT ENERGY -76.375013848785 Magnitude (Debye) : 1.82170 O -0.955477 -2.978482 -0.613451 H -1.732658 -3.538632 -0.795781 H -1.060667 -2.128828 -1.039598 Water-30water-NPT-pos-1_00800 FINAL SINGLE POINT ENERGY -76.373296308930 Magnitude (Debye) : 1.75969 O -0.967567 -2.975470 -0.614497 H -1.717554 -3.558704 -0.773234 H -1.072241 -2.146999 -1.002721 Water-30water-NPT-pos-1_00801 FINAL SINGLE POINT ENERGY -76.371343398684 Magnitude (Debye) : 1.70988 O -0.979678 -2.973581 -0.614546 H -1.703612 -3.575491 -0.751227 H -1.088377 -2.148110 -0.977359 Water-30water-NPT-pos-1_00802 FINAL SINGLE POINT ENERGY -76.371819370115 Magnitude (Debye) : 1.67941 O -0.991397 -2.973147 -0.613388 H -1.695260 -3.591315 -0.730686 H -1.110974 -2.125413 -0.966381 Water-30water-NPT-pos-1_00803 FINAL SINGLE POINT ENERGY -76.371745692155 Magnitude (Debye) : 1.66945 O -1.002531 -2.973438 -0.611312 H -1.695534 -3.607622 -0.712182 H -1.139704 -2.089405 -0.965159 Water-30water-NPT-pos-1_00804 FINAL SINGLE POINT ENERGY -76.369772324483 Magnitude (Debye) : 1.67531 O -1.013142 -2.973420 -0.608783 H -1.704627 -3.623582 -0.695725 H -1.172953 -2.057231 -0.966775 Water-30water-NPT-pos-1_00805 FINAL SINGLE POINT ENERGY -76.368149022466 Magnitude (Debye) : 1.69119 O -1.023465 -2.972468 -0.606176 H -1.719977 -3.636176 -0.680833 H -1.209063 -2.041547 -0.966359 Water-30water-NPT-pos-1_00806 FINAL SINGLE POINT ENERGY -76.368865220717 Magnitude (Debye) : 1.71416 O -1.033781 -2.970450 -0.603710 H -1.737887 -3.641800 -0.666825 H -1.246807 -2.047894 -0.961770 Water-30water-NPT-pos-1_00807 FINAL SINGLE POINT ENERGY -76.371688784020 Magnitude (Debye) : 1.74370 O -1.044300 -2.967597 -0.601455 H -1.755273 -3.638052 -0.653030 H -1.285631 -2.075134 -0.953252 Water-30water-NPT-pos-1_00808 FINAL SINGLE POINT ENERGY -76.374255229106 Magnitude (Debye) : 1.78012 O -1.055077 -2.964435 -0.599333 H -1.770624 -3.624770 -0.638854 H -1.326124 -2.115565 -0.943362 Water-30water-NPT-pos-1_00809 FINAL SINGLE POINT ENERGY -76.374682690102 Magnitude (Debye) : 1.82419 O -1.065945 -2.961719 -0.597118 H -1.784361 -3.604346 -0.623737 H -1.370621 -2.155506 -0.936903 Water-30water-NPT-pos-1_00810 FINAL SINGLE POINT ENERGY -76.374655809483 Magnitude (Debye) : 1.87709 O -1.076558 -2.960122 -0.594549 H -1.798714 -3.581342 -0.607079 H -1.422521 -2.180463 -0.939163 Water-30water-NPT-pos-1_00811 FINAL SINGLE POINT ENERGY -76.375429462358 Magnitude (Debye) : 1.93760 O -1.086691 -2.959622 -0.591602 H -1.816758 -3.561117 -0.588203 H -1.482366 -2.185811 -0.951586 Water-30water-NPT-pos-1_00812 FINAL SINGLE POINT ENERGY -76.374787956319 Magnitude (Debye) : 1.99877 O -1.096552 -2.959442 -0.588608 H -1.840313 -3.547530 -0.566369 H -1.544807 -2.179985 -0.969935 Water-30water-NPT-pos-1_00813 FINAL SINGLE POINT ENERGY -76.372248261738 Magnitude (Debye) : 2.05063 O -1.106718 -2.958755 -0.586006 H -1.867906 -3.541183 -0.540931 H -1.601779 -2.175027 -0.988121 Water-30water-NPT-pos-1_00814 FINAL SINGLE POINT ENERGY -76.369798067359 Magnitude (Debye) : 2.08540 O -1.117852 -2.957150 -0.584107 H -1.894987 -3.539832 -0.511609 H -1.646756 -2.179124 -1.001751 Water-30water-NPT-pos-1_00815 FINAL SINGLE POINT ENERGY -76.369318324232 Magnitude (Debye) : 2.09892 O -1.130487 -2.954610 -0.583039 H -1.916206 -3.540328 -0.478617 H -1.676224 -2.195430 -1.008915 Water-30water-NPT-pos-1_00816 FINAL SINGLE POINT ENERGY -76.371058609066 Magnitude (Debye) : 2.08995 O -1.144867 -2.951377 -0.582757 H -1.927619 -3.540294 -0.442527 H -1.689870 -2.222701 -1.010070 Water-30water-NPT-pos-1_00817 FINAL SINGLE POINT ENERGY -76.373258454782 Magnitude (Debye) : 2.05994 O -1.160863 -2.947889 -0.583053 H -1.927793 -3.538873 -0.403965 H -1.690886 -2.255542 -1.008149 Water-30water-NPT-pos-1_00818 FINAL SINGLE POINT ENERGY -76.373871292281 Magnitude (Debye) : 2.01394 O -1.177938 -2.944754 -0.583556 H -1.918030 -3.536789 -0.363287 H -1.686316 -2.284483 -1.008848 Water-30water-NPT-pos-1_00819 FINAL SINGLE POINT ENERGY -76.373884931702 Magnitude (Debye) : 1.96026 O -1.195269 -2.942616 -0.583816 H -1.901931 -3.535996 -0.320371 H -1.685468 -2.298356 -1.019523 Water-30water-NPT-pos-1_00820 FINAL SINGLE POINT ENERGY -76.375327495292 Magnitude (Debye) : 1.90647 O -1.212180 -2.941711 -0.583607 H -1.884183 -3.538754 -0.274713 H -1.694169 -2.291792 -1.044384 Water-30water-NPT-pos-1_00821 FINAL SINGLE POINT ENERGY -76.375806831754 Magnitude (Debye) : 1.85515 O -1.228549 -2.941574 -0.583182 H -1.868610 -3.546101 -0.226082 H -1.710209 -2.271218 -1.079681 Water-30water-NPT-pos-1_00822 FINAL SINGLE POINT ENERGY -76.373199348957 Magnitude (Debye) : 1.80481 O -1.244660 -2.941481 -0.583035 H -1.856475 -3.556491 -0.175490 H -1.727417 -2.249382 -1.116534 Water-30water-NPT-pos-1_00823 FINAL SINGLE POINT ENERGY -76.369202677815 Magnitude (Debye) : 1.75374 O -1.260846 -2.940971 -0.583509 H -1.846522 -3.565978 -0.125602 H -1.741241 -2.237017 -1.146774 Water-30water-NPT-pos-1_00824 FINAL SINGLE POINT ENERGY -76.366588263299 Magnitude (Debye) : 1.70275 O -1.277306 -2.939938 -0.584687 H -1.836689 -3.569975 -0.079967 H -1.750109 -2.239995 -1.165442 Water-30water-NPT-pos-1_00825 FINAL SINGLE POINT ENERGY -76.366626037446 Magnitude (Debye) : 1.65514 O -1.294034 -2.938524 -0.586458 H -1.825744 -3.565125 -0.041735 H -1.754918 -2.259535 -1.171049 Water-30water-NPT-pos-1_00826 FINAL SINGLE POINT ENERGY -76.368184680152 Magnitude (Debye) : 1.61575 O -1.310793 -2.937029 -0.588580 H -1.813950 -3.550315 -0.012601 H -1.758790 -2.292436 -1.165697 Water-30water-NPT-pos-1_00827 FINAL SINGLE POINT ENERGY -76.368726604026 Magnitude (Debye) : 1.59040 O -1.327101 -2.935900 -0.590685 H -1.803056 -3.526948 0.007881 H -1.767339 -2.330933 -1.155588 Water-30water-NPT-pos-1_00828 FINAL SINGLE POINT ENERGY -76.368073525335 Magnitude (Debye) : 1.58543 O -1.342269 -2.935644 -0.592355 H -1.796026 -3.498725 0.022647 H -1.788282 -2.363994 -1.150396 Water-30water-NPT-pos-1_00829 FINAL SINGLE POINT ENERGY -76.369135571318 Magnitude (Debye) : 1.60633 O -1.355667 -2.936488 -0.593423 H -1.796470 -3.470657 0.036651 H -1.827670 -2.383502 -1.157831 Water-30water-NPT-pos-1_00830 FINAL SINGLE POINT ENERGY -76.371326947445 Magnitude (Debye) : 1.65343 O -1.367175 -2.938048 -0.594320 H -1.807295 -3.446854 0.054734 H -1.883958 -2.391566 -1.175926 Water-30water-NPT-pos-1_00831 FINAL SINGLE POINT ENERGY -76.371735686665 Magnitude (Debye) : 1.71823 O -1.377278 -2.939682 -0.595743 H -1.828680 -3.428001 0.078251 H -1.948636 -2.397439 -1.194952 Water-30water-NPT-pos-1_00832 FINAL SINGLE POINT ENERGY -76.370355256785 Magnitude (Debye) : 1.78897 O -1.386722 -2.941023 -0.598047 H -1.857314 -3.411167 0.103777 H -2.012166 -2.409310 -1.205588 Water-30water-NPT-pos-1_00833 FINAL SINGLE POINT ENERGY -76.369256176093 Magnitude (Debye) : 1.85711 O -1.396218 -2.942028 -0.601178 H -1.887964 -3.392377 0.125561 H -2.067274 -2.431295 -1.202656 Water-30water-NPT-pos-1_00834 FINAL SINGLE POINT ENERGY -76.370175769507 Magnitude (Debye) : 1.91738 O -1.406274 -2.942825 -0.604882 H -1.915661 -3.369024 0.138842 H -2.109555 -2.463955 -1.185106 Water-30water-NPT-pos-1_00835 FINAL SINGLE POINT ENERGY -76.372853335289 Magnitude (Debye) : 1.96615 O -1.417110 -2.943605 -0.608865 H -1.937028 -3.340690 0.141684 H -2.137756 -2.505073 -1.155466 Water-30water-NPT-pos-1_00836 FINAL SINGLE POINT ENERGY -76.374766169419 Magnitude (Debye) : 2.00186 O -1.428579 -2.944600 -0.612833 H -1.950771 -3.309020 0.135574 H -2.154685 -2.549909 -1.119753 Water-30water-NPT-pos-1_00837 FINAL SINGLE POINT ENERGY -76.373540928482 Magnitude (Debye) : 2.02667 O -1.440103 -2.946079 -0.616515 H -1.957723 -3.277251 0.125452 H -2.168187 -2.591622 -1.087179 Water-30water-NPT-pos-1_00838 FINAL SINGLE POINT ENERGY -76.371019189025 Magnitude (Debye) : 2.04647 O -1.450826 -2.948265 -0.619755 H -1.960453 -3.249368 0.118890 H -2.189146 -2.623289 -1.067789 Water-30water-NPT-pos-1_00839 FINAL SINGLE POINT ENERGY -76.370906129077 Magnitude (Debye) : 2.06565 O -1.460181 -2.951171 -0.622685 H -1.961853 -3.228617 0.123368 H -2.223435 -2.641919 -1.066879 Water-30water-NPT-pos-1_00840 FINAL SINGLE POINT ENERGY -76.372059384057 Magnitude (Debye) : 2.08129 O -1.468449 -2.954585 -0.625677 H -1.962778 -3.215887 0.141912 H -2.265362 -2.650371 -1.081402 Water-30water-NPT-pos-1_00841 FINAL SINGLE POINT ENERGY -76.371772280551 Magnitude (Debye) : 2.08531 O -1.476483 -2.958278 -0.628973 H -1.960983 -3.209473 0.170850 H -2.303019 -2.654054 -1.103668 Water-30water-NPT-pos-1_00842 FINAL SINGLE POINT ENERGY -76.370503244937 Magnitude (Debye) : 2.07095 O -1.485078 -2.962150 -0.632521 H -1.952880 -3.206531 0.202345 H -2.326571 -2.657432 -1.126437 Water-30water-NPT-pos-1_00843 FINAL SINGLE POINT ENERGY -76.370396971388 Magnitude (Debye) : 2.03549 O -1.494660 -2.966211 -0.636127 H -1.935909 -3.204590 0.228606 H -2.331161 -2.663105 -1.144814 Water-30water-NPT-pos-1_00844 FINAL SINGLE POINT ENERGY -76.372392718947 Magnitude (Debye) : 1.97971 O -1.505218 -2.970529 -0.639602 H -1.909610 -3.202149 0.244526 H -2.316833 -2.671913 -1.156495 Water-30water-NPT-pos-1_00845 FINAL SINGLE POINT ENERGY -76.374957299903 Magnitude (Debye) : 1.90725 O -1.516317 -2.975214 -0.642806 H -1.875618 -3.198698 0.248723 H -2.288403 -2.682967 -1.162036 Water-30water-NPT-pos-1_00846 FINAL SINGLE POINT ENERGY -76.375227682150 Magnitude (Debye) : 1.82527 O -1.527125 -2.980425 -0.645641 H -1.837216 -3.194643 0.243887 H -2.255570 -2.693497 -1.165430 Water-30water-NPT-pos-1_00847 FINAL SINGLE POINT ENERGY -76.372925608357 Magnitude (Debye) : 1.74487 O -1.536558 -2.986371 -0.648057 H -1.798589 -3.191175 0.236523 H -2.231296 -2.699227 -1.173662 Water-30water-NPT-pos-1_00848 FINAL SINGLE POINT ENERGY -76.371265334704 Magnitude (Debye) : 1.67829 O -1.543764 -2.993187 -0.650205 H -1.763667 -3.189787 0.234945 H -2.225295 -2.696713 -1.192321 Water-30water-NPT-pos-1_00849 FINAL SINGLE POINT ENERGY -76.370703096352 Magnitude (Debye) : 1.63268 O -1.548665 -3.000796 -0.652561 H -1.734824 -3.191230 0.244641 H -2.236368 -2.686768 -1.219026 Water-30water-NPT-pos-1_00850 FINAL SINGLE POINT ENERGY -76.368863839588 Magnitude (Debye) : 1.60693 O -1.551827 -3.008974 -0.655590 H -1.712404 -3.194678 0.263983 H -2.254848 -2.673948 -1.244406 Water-30water-NPT-pos-1_00851 FINAL SINGLE POINT ENERGY -76.365919432533 Magnitude (Debye) : 1.59605 O -1.553881 -3.017549 -0.659383 H -1.695507 -3.198184 0.285356 H -2.271022 -2.662990 -1.259095 Water-30water-NPT-pos-1_00852 FINAL SINGLE POINT ENERGY -76.364283686888 Magnitude (Debye) : 1.59676 O -1.555217 -3.026449 -0.663735 H -1.683107 -3.199822 0.300228 H -2.279116 -2.656841 -1.257617 Water-30water-NPT-pos-1_00853 FINAL SINGLE POINT ENERGY -76.365538673653 Magnitude (Debye) : 1.60822 O -1.555952 -3.035686 -0.668363 H -1.674526 -3.198382 0.302964 H -2.277635 -2.656337 -1.238799 Water-30water-NPT-pos-1_00854 FINAL SINGLE POINT ENERGY -76.368787736433 Magnitude (Debye) : 1.63083 O -1.555941 -3.045330 -0.673013 H -1.669457 -3.193520 0.292261 H -2.269211 -2.660108 -1.205393 Water-30water-NPT-pos-1_00855 FINAL SINGLE POINT ENERGY -76.371524058212 Magnitude (Debye) : 1.66593 O -1.554797 -3.055538 -0.677521 H -1.667821 -3.185754 0.271497 H -2.260539 -2.664449 -1.163598 Water-30water-NPT-pos-1_00856 FINAL SINGLE POINT ENERGY -76.372810545081 Magnitude (Debye) : 1.71629 O -1.551994 -3.066530 -0.681895 H -1.669641 -3.176381 0.248454 H -2.260785 -2.664019 -1.121322 Water-30water-NPT-pos-1_00857 FINAL SINGLE POINT ENERGY -76.374200305626 Magnitude (Debye) : 1.78392 O -1.547192 -3.078438 -0.686445 H -1.674899 -3.167056 0.233165 H -2.276190 -2.654783 -1.084085 Water-30water-NPT-pos-1_00858 FINAL SINGLE POINT ENERGY -76.375653639612 Magnitude (Debye) : 1.86476 O -1.540644 -3.091122 -0.691642 H -1.683131 -3.159032 0.232494 H -2.303949 -2.637783 -1.051836 Water-30water-NPT-pos-1_00859 FINAL SINGLE POINT ENERGY -76.375034114189 Magnitude (Debye) : 1.94774 O -1.533125 -3.104207 -0.697625 H -1.692764 -3.152802 0.244781 H -2.333890 -2.618563 -1.021438 Water-30water-NPT-pos-1_00860 FINAL SINGLE POINT ENERGY -76.372096788996 Magnitude (Debye) : 2.02082 O -1.525497 -3.117282 -0.704021 H -1.701105 -3.148573 0.261274 H -2.355421 -2.603265 -0.990832 Water-30water-NPT-pos-1_00861 FINAL SINGLE POINT ENERGY -76.369238708084 Magnitude (Debye) : 2.07555 O -1.518409 -3.130021 -0.710265 H -1.705260 -3.146768 0.272382 H -2.361593 -2.596158 -0.960262 Water-30water-NPT-pos-1_00862 FINAL SINGLE POINT ENERGY -76.368634897878 Magnitude (Debye) : 2.10752 O -1.512194 -3.142229 -0.715902 H -1.703020 -3.148019 0.272011 H -2.349895 -2.598952 -0.931611 Water-30water-NPT-pos-1_00863 FINAL SINGLE POINT ENERGY -76.370186174623 Magnitude (Debye) : 2.11555 O -1.506846 -3.153859 -0.720699 H -1.693230 -3.152975 0.258854 H -2.322223 -2.610599 -0.907582 Water-30water-NPT-pos-1_00864 FINAL SINGLE POINT ENERGY -76.371598898581 Magnitude (Debye) : 2.10188 O -1.502011 -3.165052 -0.724676 H -1.675860 -3.162173 0.236447 H -2.285003 -2.626999 -0.891222 Water-30water-NPT-pos-1_00865 FINAL SINGLE POINT ENERGY -76.371224216946 Magnitude (Debye) : 2.07341 O -1.497014 -3.176166 -0.728110 H -1.651926 -3.175994 0.212679 H -2.248739 -2.641064 -0.885591 Water-30water-NPT-pos-1_00866 FINAL SINGLE POINT ENERGY -76.371194330597 Magnitude (Debye) : 2.04045 O -1.491105 -3.187651 -0.731467 H -1.623105 -3.194617 0.197653 H -2.224488 -2.644929 -0.892991 Water-30water-NPT-pos-1_00867 FINAL SINGLE POINT ENERGY -76.373602057043 Magnitude (Debye) : 2.01030 O -1.483975 -3.199711 -0.735188 H -1.590994 -3.217910 0.198450 H -2.216310 -2.635518 -0.913383 Water-30water-NPT-pos-1_00868 FINAL SINGLE POINT ENERGY -76.375374857696 Magnitude (Debye) : 1.98147 O -1.476006 -3.212081 -0.739395 H -1.556617 -3.245215 0.213630 H -2.217776 -2.617793 -0.943454 Water-30water-NPT-pos-1_00869 FINAL SINGLE POINT ENERGY -76.373769888834 Magnitude (Debye) : 1.94752 O -1.467846 -3.224281 -0.743861 H -1.520797 -3.275243 0.234130 H -2.218292 -2.600537 -0.977961 Water-30water-NPT-pos-1_00870 FINAL SINGLE POINT ENERGY -76.370476874177 Magnitude (Debye) : 1.90401 O -1.459959 -3.235931 -0.748262 H -1.484685 -3.306301 0.249474 H -2.209815 -2.591007 -1.011743 Water-30water-NPT-pos-1_00871 FINAL SINGLE POINT ENERGY -76.368619716377 Magnitude (Debye) : 1.85084 O -1.452503 -3.246845 -0.752392 H -1.449789 -3.336647 0.252444 H -2.188690 -2.593030 -1.040717 Water-30water-NPT-pos-1_00872 FINAL SINGLE POINT ENERGY -76.369454604864 Magnitude (Debye) : 1.79099 O -1.445372 -3.257010 -0.756223 H -1.417693 -3.364778 0.240525 H -2.155209 -2.607001 -1.062179 Water-30water-NPT-pos-1_00873 FINAL SINGLE POINT ENERGY -76.371503821323 Magnitude (Debye) : 1.72947 O -1.438243 -3.266582 -0.759884 H -1.389729 -3.389701 0.215875 H -2.113219 -2.629959 -1.075176 Water-30water-NPT-pos-1_00874 FINAL SINGLE POINT ENERGY -76.371944181247 Magnitude (Debye) : 1.67400 O -1.430607 -3.275920 -0.763630 H -1.366683 -3.411214 0.184960 H -2.070067 -2.655388 -1.081079 Water-30water-NPT-pos-1_00875 FINAL SINGLE POINT ENERGY -76.370254097451 Magnitude (Debye) : 1.63557 O -1.421848 -3.285543 -0.767786 H -1.348607 -3.430082 0.157546 H -2.035662 -2.673870 -1.083580 Water-30water-NPT-pos-1_00876 FINAL SINGLE POINT ENERGY -76.369712065692 Magnitude (Debye) : 1.62485 O -1.411501 -3.295893 -0.772704 H -1.335057 -3.447612 0.143455 H -2.018161 -2.677228 -1.086424 Water-30water-NPT-pos-1_00877 FINAL SINGLE POINT ENERGY -76.371186058675 Magnitude (Debye) : 1.64473 O -1.399601 -3.306964 -0.778632 H -1.325836 -3.464436 0.146834 H -2.017690 -2.665163 -1.089472 Water-30water-NPT-pos-1_00878 FINAL SINGLE POINT ENERGY -76.371409491098 Magnitude (Debye) : 1.68777 O -1.386639 -3.318299 -0.785516 H -1.321387 -3.479734 0.162992 H -2.026475 -2.645642 -1.088591 Water-30water-NPT-pos-1_00879 FINAL SINGLE POINT ENERGY -76.369538707071 Magnitude (Debye) : 1.74301 O -1.373186 -3.329355 -0.792979 H -1.322241 -3.491943 0.182082 H -2.035235 -2.628428 -1.079544 Water-30water-NPT-pos-1_00880 FINAL SINGLE POINT ENERGY -76.367960469900 Magnitude (Debye) : 1.80216 O -1.359673 -3.339726 -0.800532 H -1.328315 -3.499908 0.194854 H -2.037331 -2.620513 -1.060400 Water-30water-NPT-pos-1_00881 FINAL SINGLE POINT ENERGY -76.368832895690 Magnitude (Debye) : 1.86005 O -1.346350 -3.349170 -0.807737 H -1.338754 -3.503383 0.195550 H -2.029478 -2.625160 -1.031625 Water-30water-NPT-pos-1_00882 FINAL SINGLE POINT ENERGY -76.371980384844 Magnitude (Debye) : 1.91313 O -1.333292 -3.357608 -0.814288 H -1.352119 -3.503047 0.182480 H -2.011559 -2.642032 -0.995517 Water-30water-NPT-pos-1_00883 FINAL SINGLE POINT ENERGY -76.374896632049 Magnitude (Debye) : 1.95951 O -1.320389 -3.365155 -0.820048 H -1.366663 -3.500449 0.158012 H -1.986719 -2.667164 -0.955713 Water-30water-NPT-pos-1_00884 FINAL SINGLE POINT ENERGY -76.374840065105 Magnitude (Debye) : 2.00036 O -1.307338 -3.372129 -0.825097 H -1.380628 -3.498003 0.128560 H -1.961403 -2.693042 -0.916619 Water-30water-NPT-pos-1_00885 FINAL SINGLE POINT ENERGY -76.372315122738 Magnitude (Debye) : 2.03992 O -1.293739 -3.378959 -0.829737 H -1.392594 -3.498778 0.103667 H -1.943674 -2.710497 -0.882371 Water-30water-NPT-pos-1_00886 FINAL SINGLE POINT ENERGY -76.370573030172 Magnitude (Debye) : 2.08123 O -1.279380 -3.385885 -0.834331 H -1.401644 -3.505726 0.092225 H -1.938340 -2.713846 -0.855740 Water-30water-NPT-pos-1_00887 FINAL SINGLE POINT ENERGY -76.370111313823 Magnitude (Debye) : 2.12053 O -1.264517 -3.392727 -0.838935 H -1.406943 -3.520488 0.096672 H -1.942674 -2.705270 -0.838014 Water-30water-NPT-pos-1_00888 FINAL SINGLE POINT ENERGY -76.368983028458 Magnitude (Debye) : 2.14864 O -1.249755 -3.399059 -0.843137 H -1.407237 -3.542784 0.111198 H -1.948731 -2.692443 -0.829632 Water-30water-NPT-pos-1_00889 FINAL SINGLE POINT ENERGY -76.367276058635 Magnitude (Debye) : 2.15740 O -1.235685 -3.404526 -0.846326 H -1.401139 -3.570847 0.126324 H -1.948737 -2.683053 -0.830470 Water-30water-NPT-pos-1_00890 FINAL SINGLE POINT ENERGY -76.366931784873 Magnitude (Debye) : 2.14277 O -1.222664 -3.408966 -0.848011 H -1.387808 -3.602274 0.134059 H -1.937927 -2.681939 -0.839808 Water-30water-NPT-pos-1_00891 FINAL SINGLE POINT ENERGY -76.369066095707 Magnitude (Debye) : 2.10435 O -1.210761 -3.412404 -0.847958 H -1.367313 -3.634681 0.130067 H -1.915070 -2.690557 -0.856395 Water-30water-NPT-pos-1_00892 FINAL SINGLE POINT ENERGY -76.372669347801 Magnitude (Debye) : 2.04467 O -1.199755 -3.415047 -0.846215 H -1.340684 -3.666155 0.113966 H -1.882461 -2.706963 -0.878654 Water-30water-NPT-pos-1_00893 FINAL SINGLE POINT ENERGY -76.375309253038 Magnitude (Debye) : 1.96957 O -1.189163 -3.417276 -0.843085 H -1.309813 -3.695677 0.089218 H -1.845862 -2.725821 -0.905019 Water-30water-NPT-pos-1_00894 FINAL SINGLE POINT ENERGY -76.375641210265 Magnitude (Debye) : 1.88880 O -1.178330 -3.419585 -0.839093 H -1.277192 -3.723474 0.062784 H -1.813421 -2.739384 -0.934327 Water-30water-NPT-pos-1_00895 FINAL SINGLE POINT ENERGY -76.374941114901 Magnitude (Debye) : 1.81419 O -1.166690 -3.422339 -0.834874 H -1.245440 -3.750865 0.043524 H -1.791929 -2.741313 -0.965784 Water-30water-NPT-pos-1_00896 FINAL SINGLE POINT ENERGY -76.374219487897 Magnitude (Debye) : 1.75462 O -1.154103 -3.425505 -0.830974 H -1.216739 -3.778958 0.038172 H -1.782031 -2.731884 -0.997915 Water-30water-NPT-pos-1_00897 FINAL SINGLE POINT ENERGY -76.372462674262 Magnitude (Debye) : 1.71231 O -1.140860 -3.428755 -0.827619 H -1.192508 -3.806688 0.046978 H -1.778292 -2.718055 -1.027731 Water-30water-NPT-pos-1_00898 FINAL SINGLE POINT ENERGY -76.369422212943 Magnitude (Debye) : 1.68510 O -1.127378 -3.431822 -0.824671 H -1.173508 -3.830432 0.063967 H -1.773954 -2.708178 -1.051575 Water-30water-NPT-pos-1_00899 FINAL SINGLE POINT ENERGY -76.366846581930 Magnitude (Debye) : 1.67089 O -1.113959 -3.434629 -0.821825 H -1.160074 -3.845876 0.081418 H -1.764402 -2.707913 -1.066519 Water-30water-NPT-pos-1_00900 FINAL SINGLE POINT ENERGY -76.366572977371 Magnitude (Debye) : 1.66902 O -1.100730 -3.437231 -0.818792 H -1.152217 -3.849891 0.093553 H -1.748001 -2.719130 -1.071099 Water-30water-NPT-pos-1_00901 FINAL SINGLE POINT ENERGY -76.368706253308 Magnitude (Debye) : 1.67935 O -1.087644 -3.439772 -0.815369 H -1.149645 -3.841322 0.097769 H -1.726059 -2.740004 -1.065565 Water-30water-NPT-pos-1_00902 FINAL SINGLE POINT ENERGY -76.371547134643 Magnitude (Debye) : 1.70213 O -1.074486 -3.442495 -0.811455 H -1.151845 -3.821093 0.094742 H -1.702780 -2.765244 -1.051916 Water-30water-NPT-pos-1_00903 FINAL SINGLE POINT ENERGY -76.373448649885 Magnitude (Debye) : 1.73874 O -1.060912 -3.445707 -0.807083 H -1.158231 -3.792059 0.088441 H -1.684626 -2.787030 -1.033584 Water-30water-NPT-pos-1_00904 FINAL SINGLE POINT ENERGY -76.374626163672 Magnitude (Debye) : 1.79144 O -1.046615 -3.449631 -0.802464 H -1.168318 -3.758404 0.085636 H -1.677529 -2.798190 -1.014169 Water-30water-NPT-pos-1_00905 FINAL SINGLE POINT ENERGY -76.375732968925 Magnitude (Debye) : 1.85954 O -1.031596 -3.454171 -0.797931 H -1.181694 -3.724177 0.093338 H -1.682357 -2.796955 -0.995653 Water-30water-NPT-pos-1_00906 FINAL SINGLE POINT ENERGY -76.375855010934 Magnitude (Debye) : 1.93584 O -1.016298 -3.458927 -0.793654 H -1.197440 -3.691465 0.114035 H -1.693501 -2.788114 -0.978084 Water-30water-NPT-pos-1_00907 FINAL SINGLE POINT ENERGY -76.373989217436 Magnitude (Debye) : 2.00903 O -1.001413 -3.463469 -0.789386 H -1.213356 -3.660173 0.143283 H -1.702705 -2.778898 -0.960992 Water-30water-NPT-pos-1_00908 FINAL SINGLE POINT ENERGY -76.371014538321 Magnitude (Debye) : 2.06906 O -0.987606 -3.467489 -0.784598 H -1.226190 -3.629629 0.172872 H -1.703231 -2.774861 -0.944488 Water-30water-NPT-pos-1_00909 FINAL SINGLE POINT ENERGY -76.368898254295 Magnitude (Debye) : 2.10955 O -0.975329 -3.470815 -0.778757 H -1.232732 -3.599873 0.195487 H -1.691561 -2.778413 -0.929429 Water-30water-NPT-pos-1_00910 FINAL SINGLE POINT ENERGY -76.368702106275 Magnitude (Debye) : 2.12765 O -0.964737 -3.473407 -0.771499 H -1.230717 -3.571782 0.207001 H -1.667689 -2.788727 -0.917278 Water-30water-NPT-pos-1_00911 FINAL SINGLE POINT ENERGY -76.369793245110 Magnitude (Debye) : 2.12359 O -0.955667 -3.475398 -0.762669 H -1.219210 -3.546708 0.206909 H -1.635104 -2.801856 -0.909989 Water-30water-NPT-pos-1_00912 FINAL SINGLE POINT ENERGY -76.370855507558 Magnitude (Debye) : 2.10095 O -0.947669 -3.477108 -0.752353 H -1.198724 -3.526109 0.198473 H -1.600220 -2.811218 -0.909860 Water-30water-NPT-pos-1_00913 FINAL SINGLE POINT ENERGY -76.371741382808 Magnitude (Debye) : 2.06686 O -0.940163 -3.478932 -0.740907 H -1.171252 -3.511174 0.188827 H -1.570000 -2.809744 -0.918999 Water-30water-NPT-pos-1_00914 FINAL SINGLE POINT ENERGY -76.373106166823 Magnitude (Debye) : 2.02953 O -0.932748 -3.481068 -0.728956 H -1.139870 -3.502410 0.187758 H -1.547471 -2.794380 -0.938026 Water-30water-NPT-pos-1_00915 FINAL SINGLE POINT ENERGY -76.374604552827 Magnitude (Debye) : 1.99346 O -0.925436 -3.483328 -0.717193 H -1.107475 -3.499334 0.203256 H -1.529329 -2.769051 -0.964714 Water-30water-NPT-pos-1_00916 FINAL SINGLE POINT ENERGY -76.374883783612 Magnitude (Debye) : 1.95723 O -0.918545 -3.485290 -0.705962 H -1.075410 -3.500592 0.235421 H -1.509070 -2.741890 -0.994299 Water-30water-NPT-pos-1_00917 FINAL SINGLE POINT ENERGY -76.373293200201 Magnitude (Debye) : 1.91714 O -0.912412 -3.486584 -0.695111 H -1.043651 -3.504448 0.275834 H -1.481418 -2.720382 -1.021286 Water-30water-NPT-pos-1_00918 FINAL SINGLE POINT ENERGY -76.371099404520 Magnitude (Debye) : 1.87179 O -0.907189 -3.487021 -0.684256 H -1.012111 -3.509215 0.313442 H -1.444084 -2.708794 -1.041084 Water-30water-NPT-pos-1_00919 FINAL SINGLE POINT ENERGY -76.370078713939 Magnitude (Debye) : 1.82304 O -0.902797 -3.486625 -0.673047 H -0.981285 -3.513479 0.339781 H -1.397681 -2.707618 -1.050942 Water-30water-NPT-pos-1_00920 FINAL SINGLE POINT ENERGY -76.370597646441 Magnitude (Debye) : 1.77479 O -0.898969 -3.485640 -0.661254 H -0.952120 -3.516152 0.350712 H -1.345269 -2.713524 -1.050468 Water-30water-NPT-pos-1_00921 FINAL SINGLE POINT ENERGY -76.371602985700 Magnitude (Debye) : 1.73210 O -0.895315 -3.484550 -0.648765 H -0.925655 -3.516508 0.346548 H -1.291735 -2.719521 -1.041888 Water-30water-NPT-pos-1_00922 FINAL SINGLE POINT ENERGY -76.372198946712 Magnitude (Debye) : 1.70170 O -0.891441 -3.483983 -0.635653 H -0.902701 -3.514246 0.332306 H -1.242304 -2.716529 -1.029350 Water-30water-NPT-pos-1_00923 FINAL SINGLE POINT ENERGY -76.372430356439 Magnitude (Debye) : 1.69194 O -0.887130 -3.484394 -0.622351 H -0.883637 -3.509500 0.317928 H -1.199944 -2.698075 -1.016267 Water-30water-NPT-pos-1_00924 FINAL SINGLE POINT ENERGY -76.372588392273 Magnitude (Debye) : 1.70792 O -0.882446 -3.485732 -0.609704 H -0.868335 -3.502626 0.316103 H -1.163777 -2.665515 -1.002330 Water-30water-NPT-pos-1_00925 FINAL SINGLE POINT ENERGY -76.373100348365 Magnitude (Debye) : 1.74588 O -0.877622 -3.487504 -0.598463 H -0.856373 -3.493854 0.334906 H -1.130700 -2.627101 -0.983998 Water-30water-NPT-pos-1_00926 FINAL SINGLE POINT ENERGY -76.373220988476 Magnitude (Debye) : 1.79629 O -0.872853 -3.489136 -0.588643 H -0.847485 -3.483344 0.370643 H -1.098055 -2.592276 -0.957625 Water-30water-NPT-pos-1_00927 FINAL SINGLE POINT ENERGY -76.372303778168 Magnitude (Debye) : 1.85029 O -0.868218 -3.490189 -0.579599 H -0.841729 -3.471678 0.411240 H -1.064651 -2.567674 -0.921517 Water-30water-NPT-pos-1_00928 FINAL SINGLE POINT ENERGY -76.371451417648 Magnitude (Debye) : 1.90157 O -0.863697 -3.490418 -0.570554 H -0.839266 -3.460030 0.444838 H -1.030556 -2.555904 -0.876296 Water-30water-NPT-pos-1_00929 FINAL SINGLE POINT ENERGY -76.371728011374 Magnitude (Debye) : 1.94574 O -0.859214 -3.489800 -0.560888 H -0.840154 -3.449933 0.464059 H -0.996667 -2.555368 -0.824524 Water-30water-NPT-pos-1_00930 FINAL SINGLE POINT ENERGY -76.372871343884 Magnitude (Debye) : 1.98015 O -0.854670 -3.488568 -0.550222 H -0.844291 -3.443030 0.466494 H -0.964338 -2.560510 -0.770120 Water-30water-NPT-pos-1_00931 FINAL SINGLE POINT ENERGY -76.373921370216 Magnitude (Debye) : 2.00442 O -0.849983 -3.487150 -0.538466 H -0.851460 -3.440905 0.454580 H -0.934914 -2.563164 -0.717393 Water-30water-NPT-pos-1_00932 FINAL SINGLE POINT ENERGY -76.374085770734 Magnitude (Debye) : 2.02075 O -0.845112 -3.485940 -0.525923 H -0.861475 -3.444910 0.435903 H -0.909162 -2.556274 -0.669757 Water-30water-NPT-pos-1_00933 FINAL SINGLE POINT ENERGY -76.373189547519 Magnitude (Debye) : 2.03241 O -0.840049 -3.484991 -0.513311 H -0.874428 -3.456015 0.422732 H -0.887013 -2.538578 -0.628847 Water-30water-NPT-pos-1_00934 FINAL SINGLE POINT ENERGY -76.372616756746 Magnitude (Debye) : 2.04107 O -0.834784 -3.483947 -0.501456 H -0.890876 -3.474834 0.427446 H -0.867894 -2.515442 -0.594631 Water-30water-NPT-pos-1_00935 FINAL SINGLE POINT ENERGY -76.373151970195 Magnitude (Debye) : 2.04478 O -0.829297 -3.482295 -0.490672 H -0.911390 -3.501668 0.453371 H -0.851261 -2.494867 -0.566186 Water-30water-NPT-pos-1_00936 FINAL SINGLE POINT ENERGY -76.373141900768 Magnitude (Debye) : 2.03933 O -0.823604 -3.479663 -0.480495 H -0.935595 -3.535983 0.491253 H -0.836846 -2.483251 -0.542362 Water-30water-NPT-pos-1_00937 FINAL SINGLE POINT ENERGY -76.371976410788 Magnitude (Debye) : 2.02148 O -0.817766 -3.475966 -0.470142 H -0.961937 -3.575933 0.526909 H -0.824657 -2.483345 -0.522094 Water-30water-NPT-pos-1_00938 FINAL SINGLE POINT ENERGY -76.370883086667 Magnitude (Debye) : 1.99059 O -0.811864 -3.471423 -0.459002 H -0.988304 -3.618752 0.549001 H -0.814889 -2.493686 -0.504492 Water-30water-NPT-pos-1_00939 FINAL SINGLE POINT ENERGY -76.370859047976 Magnitude (Debye) : 1.94812 O -0.805959 -3.466520 -0.446775 H -1.012712 -3.661537 0.551343 H -0.807832 -2.508755 -0.488838 Water-30water-NPT-pos-1_00940 FINAL SINGLE POINT ENERGY -76.372112363852 Magnitude (Debye) : 1.89681 O -0.800083 -3.461914 -0.433463 H -1.033850 -3.701902 0.532761 H -0.803840 -2.520289 -0.474527 Water-30water-NPT-pos-1_00941 FINAL SINGLE POINT ENERGY -76.374108861638 Magnitude (Debye) : 1.84100 O -0.794199 -3.458162 -0.419372 H -1.051581 -3.738516 0.496999 H -0.803331 -2.520879 -0.460914 Water-30water-NPT-pos-1_00942 FINAL SINGLE POINT ENERGY -76.374946935128 Magnitude (Debye) : 1.78781 O -0.788172 -3.455363 -0.405148 H -1.067540 -3.771859 0.452991 H -0.806797 -2.508829 -0.447116 Water-30water-NPT-pos-1_00943 FINAL SINGLE POINT ENERGY -76.373441236821 Magnitude (Debye) : 1.74567 O -0.781738 -3.453012 -0.391717 H -1.085477 -3.804830 0.413899 H -0.814691 -2.489524 -0.431974 Water-30water-NPT-pos-1_00944 FINAL SINGLE POINT ENERGY -76.371889115911 Magnitude (Debye) : 1.71997 O -0.774608 -3.450345 -0.379912 H -1.109817 -3.841315 0.391337 H -0.827273 -2.471464 -0.414298 Water-30water-NPT-pos-1_00945 FINAL SINGLE POINT ENERGY -76.371629090999 Magnitude (Debye) : 1.71213 O -0.766709 -3.446922 -0.369894 H -1.141685 -3.881638 0.386411 H -0.844608 -2.461535 -0.393187 Water-30water-NPT-pos-1_00946 FINAL SINGLE POINT ENERGY -76.370965557218 Magnitude (Debye) : 1.72221 O -0.758292 -3.442874 -0.361138 H -1.177042 -3.920617 0.389776 H -0.866668 -2.462799 -0.368214 Water-30water-NPT-pos-1_00947 FINAL SINGLE POINT ENERGY -76.369778508962 Magnitude (Debye) : 1.74835 O -0.749733 -3.438672 -0.352991 H -1.209702 -3.951445 0.390577 H -0.893424 -2.474263 -0.339471 Water-30water-NPT-pos-1_00948 FINAL SINGLE POINT ENERGY -76.369567563733 Magnitude (Debye) : 1.78597 O -0.741329 -3.434857 -0.345019 H -1.234516 -3.969386 0.381855 H -0.925008 -2.491590 -0.307432 Water-30water-NPT-pos-1_00949 FINAL SINGLE POINT ENERGY -76.371339023184 Magnitude (Debye) : 1.82975 O -0.733228 -3.431878 -0.337049 H -1.248581 -3.972829 0.361054 H -0.961751 -2.508888 -0.272737 Water-30water-NPT-pos-1_00950 FINAL SINGLE POINT ENERGY -76.374387414275 Magnitude (Debye) : 1.87613 O -0.725436 -3.429901 -0.329141 H -1.251689 -3.963453 0.329479 H -1.003730 -2.521777 -0.236152 Water-30water-NPT-pos-1_00951 FINAL SINGLE POINT ENERGY -76.376006746077 Magnitude (Debye) : 1.92369 O -0.717843 -3.428612 -0.321560 H -1.246937 -3.946623 0.292280 H -1.049793 -2.530099 -0.198829 Water-30water-NPT-pos-1_00952 FINAL SINGLE POINT ENERGY -76.374224473920 Magnitude (Debye) : 1.97185 O -0.710226 -3.427217 -0.314758 H -1.241185 -3.931578 0.258353 H -1.096986 -2.537559 -0.162544 Water-30water-NPT-pos-1_00953 FINAL SINGLE POINT ENERGY -76.371677916634 Magnitude (Debye) : 2.01984 O -0.702328 -3.424782 -0.309207 H -1.242934 -3.928984 0.237377 H -1.141182 -2.548774 -0.129460 Water-30water-NPT-pos-1_00954 FINAL SINGLE POINT ENERGY -76.371342525440 Magnitude (Debye) : 2.06532 O -0.694197 -3.420814 -0.304993 H -1.255475 -3.944139 0.232654 H -1.178401 -2.566696 -0.101564 Water-30water-NPT-pos-1_00955 FINAL SINGLE POINT ENERGY -76.371136509250 Magnitude (Debye) : 2.10314 O -0.686388 -3.415572 -0.301654 H -1.272537 -3.972874 0.238030 H -1.205974 -2.591585 -0.080134 Water-30water-NPT-pos-1_00956 FINAL SINGLE POINT ENERGY -76.369528204336 Magnitude (Debye) : 2.12720 O -0.679577 -3.409755 -0.298578 H -1.283786 -4.006427 0.244182 H -1.223245 -2.620950 -0.065499 Water-30water-NPT-pos-1_00957 FINAL SINGLE POINT ENERGY -76.367882444282 Magnitude (Debye) : 2.13338 O -0.674145 -3.404114 -0.295374 H -1.281247 -4.037206 0.244352 H -1.231927 -2.649920 -0.056943 Water-30water-NPT-pos-1_00958 FINAL SINGLE POINT ENERGY -76.367911586433 Magnitude (Debye) : 2.12035 O -0.670082 -3.399294 -0.291920 H -1.261100 -4.060643 0.235392 H -1.235819 -2.672186 -0.052848 Water-30water-NPT-pos-1_00959 FINAL SINGLE POINT ENERGY -76.370279621388 Magnitude (Debye) : 2.08891 O -0.667108 -3.395710 -0.288301 H -1.223428 -4.075305 0.217213 H -1.239312 -2.682162 -0.051314 Water-30water-NPT-pos-1_00960 FINAL SINGLE POINT ENERGY -76.373631210090 Magnitude (Debye) : 2.04170 O -0.664843 -3.393355 -0.284731 H -1.171928 -4.083218 0.192529 H -1.244828 -2.677967 -0.051202 Water-30water-NPT-pos-1_00961 FINAL SINGLE POINT ENERGY -76.375120622339 Magnitude (Debye) : 1.98358 O -0.662920 -3.391639 -0.281528 H -1.113660 -4.090610 0.166935 H -1.251262 -2.662920 -0.052662 Water-30water-NPT-pos-1_00962 FINAL SINGLE POINT ENERGY -76.374458804379 Magnitude (Debye) : 1.92101 O -0.661000 -3.389544 -0.279093 H -1.057330 -4.107171 0.147892 H -1.255217 -2.643807 -0.056505 Water-30water-NPT-pos-1_00963 FINAL SINGLE POINT ENERGY -76.374281843715 Magnitude (Debye) : 1.85898 O -0.658908 -3.386213 -0.277708 H -1.008705 -4.139892 0.140620 H -1.253569 -2.627566 -0.063166 Water-30water-NPT-pos-1_00964 FINAL SINGLE POINT ENERGY -76.374073684330 Magnitude (Debye) : 1.80010 O -0.656739 -3.381631 -0.277292 H -0.967144 -4.184606 0.143648 H -1.245200 -2.618792 -0.072182 Water-30water-NPT-pos-1_00965 FINAL SINGLE POINT ENERGY -76.371888195673 Magnitude (Debye) : 1.74708 O -0.654627 -3.376565 -0.277529 H -0.928873 -4.228149 0.150863 H -1.231539 -2.618621 -0.082192 Water-30water-NPT-pos-1_00966 FINAL SINGLE POINT ENERGY -76.368763844379 Magnitude (Debye) : 1.70252 O -0.652479 -3.371979 -0.278169 H -0.891477 -4.257682 0.156517 H -1.216342 -2.624612 -0.091203 Water-30water-NPT-pos-1_00967 FINAL SINGLE POINT ENERGY -76.367110288627 Magnitude (Debye) : 1.66722 O -0.649977 -3.368650 -0.279135 H -0.854793 -4.265629 0.157349 H -1.204783 -2.631769 -0.096972 Water-30water-NPT-pos-1_00968 FINAL SINGLE POINT ENERGY -76.368215873724 Magnitude (Debye) : 1.64200 O -0.646748 -3.366963 -0.280489 H -0.820178 -4.250556 0.152800 H -1.201397 -2.635246 -0.097664 Water-30water-NPT-pos-1_00969 FINAL SINGLE POINT ENERGY -76.370420344119 Magnitude (Debye) : 1.63168 O -0.642576 -3.366681 -0.282399 H -0.789872 -4.217559 0.145254 H -1.207457 -2.633874 -0.092668 Water-30water-NPT-pos-1_00970 FINAL SINGLE POINT ENERGY -76.370495781306 Magnitude (Debye) : 1.64353 O -0.637466 -3.366832 -0.285157 H -0.766643 -4.178971 0.140605 H -1.220143 -2.631181 -0.082877 Water-30water-NPT-pos-1_00971 FINAL SINGLE POINT ENERGY -76.369638239719 Magnitude (Debye) : 1.67936 O -0.631555 -3.366025 -0.289167 H -0.753215 -4.151956 0.147510 H -1.234559 -2.632645 -0.070087 Water-30water-NPT-pos-1_00972 FINAL SINGLE POINT ENERGY -76.371869058824 Magnitude (Debye) : 1.73476 O -0.625033 -3.363363 -0.294660 H -0.750782 -4.147113 0.171805 H -1.246446 -2.642297 -0.056066 Water-30water-NPT-pos-1_00973 FINAL SINGLE POINT ENERGY -76.374496709918 Magnitude (Debye) : 1.80404 O -0.618128 -3.359221 -0.301296 H -0.757715 -4.157593 0.209666 H -1.253687 -2.661120 -0.041964 Water-30water-NPT-pos-1_00974 FINAL SINGLE POINT ENERGY -76.374081967484 Magnitude (Debye) : 1.87973 O -0.611035 -3.354727 -0.308367 H -0.770549 -4.167496 0.250750 H -1.256564 -2.687051 -0.028199 Water-30water-NPT-pos-1_00975 FINAL SINGLE POINT ENERGY -76.372007079798 Magnitude (Debye) : 1.95330 O -0.603833 -3.350906 -0.315247 H -0.785705 -4.164605 0.285535 H -1.257285 -2.715834 -0.014587 Water-30water-NPT-pos-1_00976 FINAL SINGLE POINT ENERGY -76.370717001069 Magnitude (Debye) : 2.01864 O -0.596507 -3.348371 -0.321546 H -0.800214 -4.143634 0.308150 H -1.258851 -2.742488 -0.000730 Water-30water-NPT-pos-1_00977 FINAL SINGLE POINT ENERGY -76.370876417981 Magnitude (Debye) : 2.07284 O -0.589052 -3.347286 -0.327065 H -0.811832 -4.105281 0.316532 H -1.263310 -2.763091 0.013227 Water-30water-NPT-pos-1_00978 FINAL SINGLE POINT ENERGY -76.370819858442 Magnitude (Debye) : 2.11519 O -0.581550 -3.347376 -0.331774 H -0.819296 -4.055454 0.312528 H -1.270312 -2.775964 0.025843 Water-30water-NPT-pos-1_00979 FINAL SINGLE POINT ENERGY -76.368286778427 Magnitude (Debye) : 2.14633 O -0.574131 -3.347970 -0.335851 H -0.822900 -4.004933 0.302468 H -1.277268 -2.781373 0.034441 Water-30water-NPT-pos-1_00980 FINAL SINGLE POINT ENERGY -76.364378094530 Magnitude (Debye) : 2.16829 O -0.566858 -3.348174 -0.339715 H -0.824846 -3.967517 0.296694 H -1.280858 -2.780366 0.036079 Water-30water-NPT-pos-1_00981 FINAL SINGLE POINT ENERGY -76.363471530411 Magnitude (Debye) : 2.18244 O -0.559742 -3.347297 -0.343756 H -0.827669 -3.953719 0.304313 H -1.278464 -2.773920 0.028616 Water-30water-NPT-pos-1_00982 FINAL SINGLE POINT ENERGY -76.365654711676 Magnitude (Debye) : 2.18629 O -0.552899 -3.345347 -0.347842 H -0.830969 -3.962987 0.324865 H -1.268820 -2.762683 0.011263 Water-30water-NPT-pos-1_00983 FINAL SINGLE POINT ENERGY -76.367356059511 Magnitude (Debye) : 2.17478 O -0.546537 -3.342936 -0.351365 H -0.831458 -3.985241 0.348874 H -1.252214 -2.746933 -0.015324 Water-30water-NPT-pos-1_00984 FINAL SINGLE POINT ENERGY -76.367873850155 Magnitude (Debye) : 2.14469 O -0.540740 -3.340784 -0.353749 H -0.826175 -4.008971 0.366073 H -1.230450 -2.726473 -0.049273 Water-30water-NPT-pos-1_00985 FINAL SINGLE POINT ENERGY -76.368818060558 Magnitude (Debye) : 2.09621 O -0.535401 -3.339422 -0.354710 H -0.814087 -4.025674 0.369946 H -1.206315 -2.700765 -0.088035 Water-30water-NPT-pos-1_00986 FINAL SINGLE POINT ENERGY -76.371272246361 Magnitude (Debye) : 2.03220 O -0.530297 -3.339115 -0.354228 H -0.795982 -4.030646 0.358182 H -1.182387 -2.669660 -0.129148 Water-30water-NPT-pos-1_00987 FINAL SINGLE POINT ENERGY -76.374452304306 Magnitude (Debye) : 1.95774 O -0.525213 -3.339800 -0.352508 H -0.774159 -4.023160 0.332522 H -1.159679 -2.634600 -0.170831 Water-30water-NPT-pos-1_00988 FINAL SINGLE POINT ENERGY -76.375697311366 Magnitude (Debye) : 1.88092 O -0.519972 -3.341011 -0.350002 H -0.752411 -4.007197 0.299224 H -1.137273 -2.599191 -0.211967 Water-30water-NPT-pos-1_00989 FINAL SINGLE POINT ENERGY -76.373541268443 Magnitude (Debye) : 1.81207 O -0.514377 -3.341884 -0.347449 H -0.736000 -3.992076 0.269340 H -1.113389 -2.568274 -0.251586 Water-30water-NPT-pos-1_00990 FINAL SINGLE POINT ENERGY -76.371465109175 Magnitude (Debye) : 1.75927 O -0.508184 -3.341443 -0.345688 H -0.730496 -3.989468 0.255428 H -1.086930 -2.546072 -0.288437 Water-30water-NPT-pos-1_00991 FINAL SINGLE POINT ENERGY -76.372311521800 Magnitude (Debye) : 1.72593 O -0.501235 -3.339321 -0.345077 H -0.738646 -4.003532 0.262310 H -1.058476 -2.534564 -0.320990 Water-30water-NPT-pos-1_00992 FINAL SINGLE POINT ENERGY -76.372517778347 Magnitude (Debye) : 1.71377 O -0.493548 -3.336168 -0.345192 H -0.758398 -4.025259 0.282423 H -1.030514 -2.532686 -0.347740 Water-30water-NPT-pos-1_00993 FINAL SINGLE POINT ENERGY -76.370363675595 Magnitude (Debye) : 1.72238 O -0.485197 -3.333101 -0.345322 H -0.785175 -4.041125 0.303925 H -1.006911 -2.536550 -0.367648 Water-30water-NPT-pos-1_00994 FINAL SINGLE POINT ENERGY -76.368469360496 Magnitude (Debye) : 1.74796 O -0.476202 -3.331056 -0.344929 H -0.814513 -4.041509 0.318110 H -0.991648 -2.540979 -0.380450 Water-30water-NPT-pos-1_00995 FINAL SINGLE POINT ENERGY -76.369361981594 Magnitude (Debye) : 1.78651 O -0.466599 -3.330503 -0.343733 H -0.842965 -4.022276 0.320757 H -0.987018 -2.542283 -0.386593 Water-30water-NPT-pos-1_00996 FINAL SINGLE POINT ENERGY -76.372660004481 Magnitude (Debye) : 1.83622 O -0.456521 -3.331363 -0.341698 H -0.868404 -3.984103 0.311571 H -0.992241 -2.540572 -0.386895 Water-30water-NPT-pos-1_00997 FINAL SINGLE POINT ENERGY -76.375436867949 Magnitude (Debye) : 1.89582 O -0.446170 -3.333073 -0.339017 H -0.890607 -3.932159 0.294076 H -1.003735 -2.539302 -0.382337 Water-30water-NPT-pos-1_00998 FINAL SINGLE POINT ENERGY -76.375076394043 Magnitude (Debye) : 1.96246 O -0.435664 -3.334786 -0.336113 H -0.912162 -3.875717 0.275764 H -1.016776 -2.542521 -0.374121 Water-30water-NPT-pos-1_00999 FINAL SINGLE POINT ENERGY -76.372517640247 Magnitude (Debye) : 2.03221 O -0.424950 -3.335669 -0.333520 H -0.938162 -3.825778 0.266415 H -1.027193 -2.552373 -0.363775 Water-30water-NPT-pos-1_01000 FINAL SINGLE POINT ENERGY -76.370434365906 Magnitude (Debye) : 2.10072 O -0.413997 -3.335322 -0.331517 H -0.971881 -3.789374 0.272200 H -1.032372 -2.568170 -0.353108 Water-30water-NPT-pos-1_01001 FINAL SINGLE POINT ENERGY -76.368083037687 Magnitude (Debye) : 2.16167 O -0.403101 -3.333994 -0.329817 H -1.009364 -3.765874 0.290438 H -1.031606 -2.586739 -0.344050 Water-30water-NPT-pos-1_01002 FINAL SINGLE POINT ENERGY -76.364301835358 Magnitude (Debye) : 2.20769 O -0.392771 -3.332289 -0.327797 H -1.041317 -3.750609 0.312937 H -1.025966 -2.603456 -0.338428 Water-30water-NPT-pos-1_01003 FINAL SINGLE POINT ENERGY -76.360845953906 Magnitude (Debye) : 2.23369 O -0.383402 -3.330773 -0.324911 H -1.059052 -3.739581 0.332230 H -1.017612 -2.613631 -0.337739 Water-30water-NPT-pos-1_01004 FINAL SINGLE POINT ENERGY -76.360091881384 Magnitude (Debye) : 2.23769 O -0.375177 -3.329779 -0.320846 H -1.057433 -3.730706 0.343976 H -1.008506 -2.614126 -0.343025 Water-30water-NPT-pos-1_01005 FINAL SINGLE POINT ENERGY -76.362667197024 Magnitude (Debye) : 2.21937 O -0.368137 -3.329345 -0.315526 H -1.035234 -3.723555 0.347009 H -0.999069 -2.604733 -0.354764 Water-30water-NPT-pos-1_01006 FINAL SINGLE POINT ENERGY -76.366902167128 Magnitude (Debye) : 2.17955 O -0.362212 -3.329224 -0.309120 H -0.995136 -3.719199 0.343329 H -0.987897 -2.588389 -0.372691 Water-30water-NPT-pos-1_01007 FINAL SINGLE POINT ENERGY -76.370138099110 Magnitude (Debye) : 2.12139 O -0.357143 -3.328944 -0.302082 H -0.943926 -3.720415 0.338619 H -0.972789 -2.570015 -0.395633 Water-30water-NPT-pos-1_01008 FINAL SINGLE POINT ENERGY -76.371719379086 Magnitude (Debye) : 2.05127 O -0.352440 -3.327923 -0.295120 H -0.891589 -3.731571 0.341985 H -0.952178 -2.554734 -0.421559 Water-30water-NPT-pos-1_01009 FINAL SINGLE POINT ENERGY -76.373810615200 Magnitude (Debye) : 1.97636 O -0.347595 -3.325707 -0.288912 H -0.846665 -3.756231 0.361644 H -0.926134 -2.546300 -0.447935 Water-30water-NPT-pos-1_01010 FINAL SINGLE POINT ENERGY -76.375836416826 Magnitude (Debye) : 1.90172 O -0.342449 -3.322349 -0.283574 H -0.809974 -3.792251 0.397052 H -0.896802 -2.545988 -0.472301 Water-30water-NPT-pos-1_01011 FINAL SINGLE POINT ENERGY -76.374694256838 Magnitude (Debye) : 1.83129 O -0.337118 -3.318503 -0.278589 H -0.775838 -3.831050 0.438248 H -0.868295 -2.552140 -0.492930 Water-30water-NPT-pos-1_01012 FINAL SINGLE POINT ENERGY -76.371042450920 Magnitude (Debye) : 1.76857 O -0.331626 -3.315054 -0.273282 H -0.738721 -3.862897 0.473752 H -0.845896 -2.560728 -0.509213 Water-30water-NPT-pos-1_01013 FINAL SINGLE POINT ENERGY -76.368323775788 Magnitude (Debye) : 1.71518 O -0.325822 -3.312707 -0.267186 H -0.696253 -3.880981 0.496022 H -0.834384 -2.567478 -0.521335 Water-30water-NPT-pos-1_01014 FINAL SINGLE POINT ENERGY -76.368510044939 Magnitude (Debye) : 1.67208 O -0.319529 -3.311719 -0.260171 H -0.648967 -3.882494 0.502540 H -0.836023 -2.570932 -0.529196 Water-30water-NPT-pos-1_01015 FINAL SINGLE POINT ENERGY -76.370153315210 Magnitude (Debye) : 1.64275 O -0.312659 -3.311818 -0.252501 H -0.599523 -3.868869 0.495906 H -0.849647 -2.573824 -0.531614 Water-30water-NPT-pos-1_01016 FINAL SINGLE POINT ENERGY -76.370227202806 Magnitude (Debye) : 1.63246 O -0.305173 -3.312292 -0.244844 H -0.552213 -3.846277 0.484490 H -0.871713 -2.581233 -0.526753 Water-30water-NPT-pos-1_01017 FINAL SINGLE POINT ENERGY -76.368809224706 Magnitude (Debye) : 1.64366 O -0.297020 -3.312216 -0.238183 H -0.512056 -3.825134 0.482105 H -0.898267 -2.597538 -0.513264 Water-30water-NPT-pos-1_01018 FINAL SINGLE POINT ENERGY -76.370071575209 Magnitude (Debye) : 1.67572 O -0.288184 -3.310893 -0.233350 H -0.482220 -3.814816 0.501425 H -0.926575 -2.624513 -0.491058 Water-30water-NPT-pos-1_01019 FINAL SINGLE POINT ENERGY -76.373331479396 Magnitude (Debye) : 1.72809 O -0.278806 -3.308414 -0.230256 H -0.461218 -3.815090 0.541883 H -0.955996 -2.661010 -0.461351 Water-30water-NPT-pos-1_01020 FINAL SINGLE POINT ENERGY -76.374257318622 Magnitude (Debye) : 1.79626 O -0.269097 -3.305521 -0.227947 H -0.444378 -3.817328 0.589975 H -0.987777 -2.703936 -0.426224 Water-30water-NPT-pos-1_01021 FINAL SINGLE POINT ENERGY -76.373159936836 Magnitude (Debye) : 1.86981 O -0.259224 -3.302945 -0.225396 H -0.427294 -3.813208 0.631301 H -1.023560 -2.750123 -0.387964 Water-30water-NPT-pos-1_01022 FINAL SINGLE POINT ENERGY -76.372519760012 Magnitude (Debye) : 1.93831 O -0.249377 -3.301032 -0.221945 H -0.407009 -3.798574 0.657024 H -1.063205 -2.798115 -0.348484 Water-30water-NPT-pos-1_01023 FINAL SINGLE POINT ENERGY -76.373042908926 Magnitude (Debye) : 1.99459 O -0.239868 -3.299747 -0.217347 H -0.381798 -3.773227 0.664468 H -1.103572 -2.848486 -0.309327 Water-30water-NPT-pos-1_01024 FINAL SINGLE POINT ENERGY -76.373477360465 Magnitude (Debye) : 2.03435 O -0.231087 -3.298820 -0.211712 H -0.350807 -3.740166 0.656828 H -1.139549 -2.902491 -0.272151 Water-30water-NPT-pos-1_01025 FINAL SINGLE POINT ENERGY -76.372194206736 Magnitude (Debye) : 2.05618 O -0.223372 -3.297856 -0.205518 H -0.313810 -3.705123 0.643438 H -1.166336 -2.960677 -0.238894 Water-30water-NPT-pos-1_01026 FINAL SINGLE POINT ENERGY -76.370145210975 Magnitude (Debye) : 2.06254 O -0.216924 -3.296435 -0.199562 H -0.270760 -3.675449 0.638764 H -1.181223 -3.022455 -0.211474 Water-30water-NPT-pos-1_01027 FINAL SINGLE POINT ENERGY -76.370876613504 Magnitude (Debye) : 2.05830 O -0.211813 -3.294324 -0.194538 H -0.220903 -3.656354 0.655238 H -1.184322 -3.086400 -0.191283 Water-30water-NPT-pos-1_01028 FINAL SINGLE POINT ENERGY -76.373511920283 Magnitude (Debye) : 2.04666 O -0.207957 -3.291729 -0.190339 H -0.163012 -3.646224 0.691727 H -1.178542 -3.150835 -0.178765 Water-30water-NPT-pos-1_01029 FINAL SINGLE POINT ENERGY -76.374001403982 Magnitude (Debye) : 2.02724 O -0.205021 -3.289159 -0.186096 H -0.097666 -3.638110 0.734031 H -1.168949 -3.214405 -0.173352 Water-30water-NPT-pos-1_01030 FINAL SINGLE POINT ENERGY -76.372392230432 Magnitude (Debye) : 1.99779 O -0.202473 -3.287056 -0.180907 H -0.028092 -3.625363 0.766650 H -1.161089 -3.276560 -0.173734 Water-30water-NPT-pos-1_01031 FINAL SINGLE POINT ENERGY -76.371286413796 Magnitude (Debye) : 1.95602 O -0.199837 -3.285613 -0.174247 H 0.041182 -3.604317 0.779618 H -1.158284 -3.337562 -0.178240 Water-30water-NPT-pos-1_01032 FINAL SINGLE POINT ENERGY -76.371915857229 Magnitude (Debye) : 1.90072 O -0.196921 -3.284826 -0.166008 H 0.105918 -3.574225 0.769346 H -1.159528 -3.397863 -0.185058 Water-30water-NPT-pos-1_01033 FINAL SINGLE POINT ENERGY -76.373147751549 Magnitude (Debye) : 1.83299 O -0.193857 -3.284578 -0.156470 H 0.163490 -3.536660 0.738233 H -1.160071 -3.457284 -0.192253 Water-30water-NPT-pos-1_01034 FINAL SINGLE POINT ENERGY -76.372630763792 Magnitude (Debye) : 1.75718 O -0.191020 -3.284676 -0.146305 H 0.214174 -3.495051 0.694779 H -1.154146 -3.514848 -0.197792 Water-30water-NPT-pos-1_01035 FINAL SINGLE POINT ENERGY -76.369721682006 Magnitude (Debye) : 1.68019 O -0.188943 -3.284880 -0.136523 H 0.262279 -3.453953 0.653101 H -1.137577 -3.569320 -0.199789 Water-30water-NPT-pos-1_01036 FINAL SINGLE POINT ENERGY -76.367612013518 Magnitude (Debye) : 1.60992 O -0.188128 -3.284978 -0.128114 H 0.314753 -3.417205 0.627537 H -1.109217 -3.620027 -0.196781 Water-30water-NPT-pos-1_01037 FINAL SINGLE POINT ENERGY -76.367518102248 Magnitude (Debye) : 1.55683 O -0.188576 -3.284862 -0.121349 H 0.374316 -3.385802 0.621601 H -1.071500 -3.667688 -0.187878 Water-30water-NPT-pos-1_01038 FINAL SINGLE POINT ENERGY -76.366207273961 Magnitude (Debye) : 1.53226 O -0.189513 -3.284430 -0.115629 H 0.434829 -3.358707 0.625605 H -1.030066 -3.715051 -0.172772 Water-30water-NPT-pos-1_01039 FINAL SINGLE POINT ENERGY -76.363830466849 Magnitude (Debye) : 1.53749 O -0.189880 -3.283469 -0.110164 H 0.486599 -3.335287 0.627130 H -0.991459 -3.766410 -0.151552 Water-30water-NPT-pos-1_01040 FINAL SINGLE POINT ENERGY -76.363519160822 Magnitude (Debye) : 1.56361 O -0.189007 -3.281767 -0.104452 H 0.522527 -3.315860 0.618380 H -0.958639 -3.825104 -0.124328 Water-30water-NPT-pos-1_01041 FINAL SINGLE POINT ENERGY -76.366006490274 Magnitude (Debye) : 1.60341 O -0.186920 -3.279344 -0.098334 H 0.539977 -3.301111 0.597038 H -0.928038 -3.890293 -0.091210 Water-30water-NPT-pos-1_01042 FINAL SINGLE POINT ENERGY -76.369214892728 Magnitude (Debye) : 1.65462 O -0.184207 -3.276501 -0.091919 H 0.541142 -3.291536 0.565508 H -0.892160 -3.956662 -0.052810 Water-30water-NPT-pos-1_01043 FINAL SINGLE POINT ENERGY -76.370841272805 Magnitude (Debye) : 1.71499 O -0.181744 -3.273661 -0.085542 H 0.533640 -3.287083 0.530573 H -0.844548 -4.017224 -0.010636 Water-30water-NPT-pos-1_01044 FINAL SINGLE POINT ENERGY -76.371070961195 Magnitude (Debye) : 1.78121 O -0.180499 -3.271206 -0.079703 H 0.530186 -3.287043 0.502370 H -0.782534 -4.066274 0.033087 Water-30water-NPT-pos-1_01045 FINAL SINGLE POINT ENERGY -76.372860816444 Magnitude (Debye) : 1.85256 O -0.181170 -3.269381 -0.074791 H 0.543173 -3.290122 0.489427 H -0.707432 -4.101284 0.076040 Water-30water-NPT-pos-1_01046 FINAL SINGLE POINT ENERGY -76.375402465887 Magnitude (Debye) : 1.93012 O -0.183600 -3.268240 -0.070640 H 0.574520 -3.294430 0.491050 H -0.623587 -4.123685 0.116352 Water-30water-NPT-pos-1_01047 FINAL SINGLE POINT ENERGY -76.374701473169 Magnitude (Debye) : 2.01025 O -0.186791 -3.267646 -0.066589 H 0.614422 -3.297476 0.497868 H -0.536945 -4.138538 0.152888 Water-30water-NPT-pos-1_01048 FINAL SINGLE POINT ENERGY -76.371032066996 Magnitude (Debye) : 2.08411 O -0.189623 -3.267373 -0.061988 H 0.650790 -3.296588 0.499890 H -0.453142 -4.152473 0.185203 Water-30water-NPT-pos-1_01049 FINAL SINGLE POINT ENERGY -76.367559823874 Magnitude (Debye) : 2.14280 O -0.191355 -3.267305 -0.056438 H 0.675536 -3.289383 0.491029 H -0.375871 -4.169891 0.212854 Water-30water-NPT-pos-1_01050 FINAL SINGLE POINT ENERGY -76.366017368056 Magnitude (Debye) : 2.17977 O -0.191689 -3.267594 -0.049749 H 0.685551 -3.273984 0.469361 H -0.306740 -4.190335 0.234604 Water-30water-NPT-pos-1_01051 FINAL SINGLE POINT ENERGY -76.366141329700 Magnitude (Debye) : 2.19112 O -0.190676 -3.268577 -0.041903 H 0.682380 -3.249039 0.436355 H -0.246556 -4.209631 0.248636 Water-30water-NPT-pos-1_01052 FINAL SINGLE POINT ENERGY -76.366851918973 Magnitude (Debye) : 2.17629 O -0.188670 -3.270583 -0.033085 H 0.672264 -3.213598 0.396276 H -0.196072 -4.223062 0.253516 Water-30water-NPT-pos-1_01053 FINAL SINGLE POINT ENERGY -76.367985261533 Magnitude (Debye) : 2.13919 O -0.186311 -3.273809 -0.023664 H 0.665600 -3.166844 0.355201 H -0.155737 -4.227828 0.248949 Water-30water-NPT-pos-1_01054 FINAL SINGLE POINT ENERGY -76.370828171049 Magnitude (Debye) : 2.08759 O -0.184268 -3.278276 -0.014034 H 0.672428 -3.108061 0.318268 H -0.125165 -4.224210 0.235988 Water-30water-NPT-pos-1_01055 FINAL SINGLE POINT ENERGY -76.374241455143 Magnitude (Debye) : 2.02970 O -0.182706 -3.283706 -0.004377 H 0.693510 -3.038234 0.286057 H -0.102798 -4.215986 0.216860 Water-30water-NPT-pos-1_01056 FINAL SINGLE POINT ENERGY -76.374697621219 Magnitude (Debye) : 1.97115 O -0.181137 -3.289394 0.005330 H 0.718047 -2.962332 0.255241 H -0.085942 -4.209935 0.194401 Water-30water-NPT-pos-1_01057 FINAL SINGLE POINT ENERGY -76.372428059695 Magnitude (Debye) : 1.91392 O -0.178944 -3.294430 0.015123 H 0.732437 -2.888244 0.222709 H -0.071338 -4.213173 0.171041 Water-30water-NPT-pos-1_01058 FINAL SINGLE POINT ENERGY -76.370458719507 Magnitude (Debye) : 1.85671 O -0.175768 -3.298183 0.024991 H 0.727659 -2.823619 0.187503 H -0.056152 -4.228311 0.147785 Water-30water-NPT-pos-1_01059 FINAL SINGLE POINT ENERGY -76.370150311138 Magnitude (Debye) : 1.79816 O -0.171554 -3.300607 0.034903 H 0.700891 -2.773741 0.150389 H -0.038775 -4.250712 0.124291 Water-30water-NPT-pos-1_01060 FINAL SINGLE POINT ENERGY -76.370725996530 Magnitude (Debye) : 1.74013 O -0.166527 -3.302128 0.044799 H 0.655070 -2.740399 0.112981 H -0.018753 -4.271347 0.099902 Water-30water-NPT-pos-1_01061 FINAL SINGLE POINT ENERGY -76.370479711755 Magnitude (Debye) : 1.68781 O -0.161217 -3.303399 0.054590 H 0.598723 -2.720746 0.076875 H 0.003788 -4.281822 0.074359 Water-30water-NPT-pos-1_01062 FINAL SINGLE POINT ENERGY -76.368717457257 Magnitude (Debye) : 1.64755 O -0.156462 -3.305190 0.064216 H 0.545457 -2.706382 0.042749 H 0.028628 -4.277505 0.047802 Water-30water-NPT-pos-1_01063 FINAL SINGLE POINT ENERGY -76.368282321740 Magnitude (Debye) : 1.62630 O -0.153162 -3.308192 0.073715 H 0.509568 -2.685677 0.009620 H 0.055859 -4.258759 0.020446 Water-30water-NPT-pos-1_01064 FINAL SINGLE POINT ENERGY -76.370492766785 Magnitude (Debye) : 1.63333 O -0.151666 -3.312414 0.083211 H 0.495826 -2.653063 -0.024437 H 0.086375 -4.231167 -0.007858 Water-30water-NPT-pos-1_01065 FINAL SINGLE POINT ENERGY -76.371612612482 Magnitude (Debye) : 1.67348 O -0.151551 -3.316850 0.092776 H 0.495732 -2.615325 -0.059765 H 0.122147 -4.204039 -0.038018 Water-30water-NPT-pos-1_01066 FINAL SINGLE POINT ENERGY -76.371192952259 Magnitude (Debye) : 1.73766 O -0.152166 -3.320245 0.102375 H 0.497011 -2.584170 -0.094497 H 0.165224 -4.185515 -0.071460 Water-30water-NPT-pos-1_01067 FINAL SINGLE POINT ENERGY -76.371247449310 Magnitude (Debye) : 1.81094 O -0.152952 -3.322010 0.111870 H 0.491138 -2.568003 -0.126099 H 0.215389 -4.176242 -0.108690 Water-30water-NPT-pos-1_01068 FINAL SINGLE POINT ENERGY -76.371935555411 Magnitude (Debye) : 1.88278 O -0.153417 -3.322382 0.121011 H 0.474357 -2.569883 -0.152596 H 0.268800 -4.169116 -0.147978 Water-30water-NPT-pos-1_01069 FINAL SINGLE POINT ENERGY -76.372577710185 Magnitude (Debye) : 1.94679 O -0.153188 -3.322013 0.129517 H 0.446890 -2.587775 -0.173244 H 0.319541 -4.155442 -0.185950 Water-30water-NPT-pos-1_01070 FINAL SINGLE POINT ENERGY -76.372317115092 Magnitude (Debye) : 1.99886 O -0.152143 -3.321662 0.137217 H 0.412544 -2.614561 -0.189202 H 0.362017 -4.129796 -0.219033 Water-30water-NPT-pos-1_01071 FINAL SINGLE POINT ENERGY -76.370832137782 Magnitude (Debye) : 2.03813 O -0.150480 -3.322116 0.144157 H 0.378306 -2.638335 -0.204100 H 0.392504 -4.091278 -0.244562 Water-30water-NPT-pos-1_01072 FINAL SINGLE POINT ENERGY -76.370089784426 Magnitude (Debye) : 2.06773 O -0.148596 -3.324007 0.150582 H 0.351580 -2.645839 -0.223056 H 0.409951 -4.043229 -0.261490 Water-30water-NPT-pos-1_01073 FINAL SINGLE POINT ENERGY -76.370863528170 Magnitude (Debye) : 2.09218 O -0.146739 -3.327314 0.156708 H 0.334158 -2.630844 -0.248450 H 0.416601 -3.992699 -0.270977 Water-30water-NPT-pos-1_01074 FINAL SINGLE POINT ENERGY -76.370130845453 Magnitude (Debye) : 2.11279 O -0.144886 -3.331103 0.162532 H 0.319980 -2.599021 -0.276581 H 0.418152 -3.949329 -0.276730 Water-30water-NPT-pos-1_01075 FINAL SINGLE POINT ENERGY -76.367869524042 Magnitude (Debye) : 2.12678 O -0.142986 -3.334075 0.167938 H 0.300882 -2.561967 -0.300620 H 0.421976 -3.922470 -0.283929 Water-30water-NPT-pos-1_01076 FINAL SINGLE POINT ENERGY -76.367197862818 Magnitude (Debye) : 2.12932 O -0.140986 -3.335336 0.172758 H 0.271683 -2.529958 -0.314946 H 0.432487 -3.916279 -0.295724 Water-30water-NPT-pos-1_01077 FINAL SINGLE POINT ENERGY -76.368638403289 Magnitude (Debye) : 2.11522 O -0.138652 -3.334723 0.176682 H 0.230891 -2.509408 -0.316663 H 0.447583 -3.927021 -0.310264 Water-30water-NPT-pos-1_01078 FINAL SINGLE POINT ENERGY -76.370832085849 Magnitude (Debye) : 2.08119 O -0.135661 -3.332621 0.179375 H 0.179837 -2.502522 -0.305743 H 0.461019 -3.946224 -0.322416 Water-30water-NPT-pos-1_01079 FINAL SINGLE POINT ENERGY -76.372623953919 Magnitude (Debye) : 2.02756 O -0.131848 -3.329691 0.180726 H 0.121909 -2.506819 -0.285176 H 0.466988 -3.965420 -0.327523 Water-30water-NPT-pos-1_01080 FINAL SINGLE POINT ENERGY -76.373146185523 Magnitude (Debye) : 1.95884 O -0.127297 -3.326788 0.180983 H 0.061812 -2.514425 -0.261145 H 0.462374 -3.978552 -0.323336 Water-30water-NPT-pos-1_01081 FINAL SINGLE POINT ENERGY -76.373248757898 Magnitude (Debye) : 1.88275 O -0.122275 -3.324850 0.180703 H 0.004066 -2.513488 -0.241888 H 0.447113 -3.982711 -0.310373 Water-30water-NPT-pos-1_01082 FINAL SINGLE POINT ENERGY -76.374377135030 Magnitude (Debye) : 1.80905 O -0.117095 -3.324397 0.180486 H -0.049200 -2.495662 -0.233425 H 0.424194 -3.978640 -0.291944 Water-30water-NPT-pos-1_01083 FINAL SINGLE POINT ENERGY -76.374074670837 Magnitude (Debye) : 1.74882 O -0.112116 -3.324909 0.180685 H -0.098293 -2.465126 -0.235155 H 0.399603 -3.971257 -0.274123 Water-30water-NPT-pos-1_01084 FINAL SINGLE POINT ENERGY -76.371012944299 Magnitude (Debye) : 1.70933 O -0.107817 -3.325079 0.181474 H -0.143400 -2.435354 -0.241940 H 0.381013 -3.968693 -0.264637 Water-30water-NPT-pos-1_01085 FINAL SINGLE POINT ENERGY -76.368851700089 Magnitude (Debye) : 1.68902 O -0.104595 -3.323769 0.182920 H -0.183556 -2.418873 -0.249003 H 0.373624 -3.977198 -0.269170 Water-30water-NPT-pos-1_01086 FINAL SINGLE POINT ENERGY -76.369099351094 Magnitude (Debye) : 1.68358 O -0.102436 -3.320715 0.184850 H -0.217470 -2.422241 -0.253991 H 0.375805 -3.994759 -0.287104 Water-30water-NPT-pos-1_01087 FINAL SINGLE POINT ENERGY -76.369917439461 Magnitude (Debye) : 1.69247 O -0.100957 -3.316462 0.186909 H -0.244467 -2.445524 -0.257100 H 0.380799 -4.012448 -0.312426 Water-30water-NPT-pos-1_01088 FINAL SINGLE POINT ENERGY -76.370094326001 Magnitude (Debye) : 1.71581 O -0.099687 -3.311913 0.188841 H -0.265172 -2.482601 -0.261067 H 0.381870 -4.021262 -0.338233 Water-30water-NPT-pos-1_01089 FINAL SINGLE POINT ENERGY -76.369973266426 Magnitude (Debye) : 1.75096 O -0.098210 -3.308065 0.190673 H -0.281910 -2.521937 -0.271204 H 0.374937 -4.016014 -0.359463 Water-30water-NPT-pos-1_01090 FINAL SINGLE POINT ENERGY -76.371627836982 Magnitude (Debye) : 1.79480 O -0.096233 -3.305737 0.192655 H -0.298203 -2.550712 -0.293844 H 0.358949 -3.995997 -0.373681 Water-30water-NPT-pos-1_01091 FINAL SINGLE POINT ENERGY -76.375032183523 Magnitude (Debye) : 1.84711 O -0.093722 -3.305029 0.194980 H -0.316431 -2.563638 -0.331358 H 0.335782 -3.964888 -0.381511 Water-30water-NPT-pos-1_01092 FINAL SINGLE POINT ENERGY -76.375870442284 Magnitude (Debye) : 1.90740 O -0.091026 -3.305070 0.197562 H -0.335760 -2.566959 -0.378353 H 0.310116 -3.930640 -0.387145 Water-30water-NPT-pos-1_01093 FINAL SINGLE POINT ENERGY -76.373156262742 Magnitude (Debye) : 1.97076 O -0.088728 -3.304565 0.200217 H -0.353385 -2.571150 -0.425133 H 0.288344 -3.903931 -0.397644 Water-30water-NPT-pos-1_01094 FINAL SINGLE POINT ENERGY -76.370904136462 Magnitude (Debye) : 2.03014 O -0.087281 -3.302580 0.202733 H -0.366840 -2.583521 -0.463069 H 0.275213 -3.892993 -0.418530 Water-30water-NPT-pos-1_01095 FINAL SINGLE POINT ENERGY -76.370569828188 Magnitude (Debye) : 2.07921 O -0.086725 -3.298987 0.204633 H -0.375031 -2.606502 -0.486931 H 0.270373 -3.897875 -0.447669 Water-30water-NPT-pos-1_01096 FINAL SINGLE POINT ENERGY -76.370400821407 Magnitude (Debye) : 2.11260 O -0.086757 -3.294314 0.205250 H -0.378432 -2.638291 -0.495304 H 0.269609 -3.911887 -0.476008 Water-30water-NPT-pos-1_01097 FINAL SINGLE POINT ENERGY -76.369507025648 Magnitude (Debye) : 2.12686 O -0.086961 -3.289317 0.204149 H -0.379166 -2.673528 -0.490861 H 0.268638 -3.927627 -0.494015 Water-30water-NPT-pos-1_01098 FINAL SINGLE POINT ENERGY -76.368269715129 Magnitude (Debye) : 2.12174 O -0.086931 -3.284779 0.201394 H -0.381011 -2.703900 -0.480602 H 0.264937 -3.940257 -0.495700 Water-30water-NPT-pos-1_01099 FINAL SINGLE POINT ENERGY -76.368528579814 Magnitude (Debye) : 2.10004 O -0.086317 -3.281386 0.197496 H -0.388703 -2.720100 -0.474248 H 0.257827 -3.947980 -0.479357 Water-30water-NPT-pos-1_01100 FINAL SINGLE POINT ENERGY -76.371606592340 Magnitude (Debye) : 2.06583 O -0.084979 -3.279426 0.193029 H -0.405374 -2.716837 -0.478433 H 0.248242 -3.951975 -0.447359 Water-30water-NPT-pos-1_01101 FINAL SINGLE POINT ENERGY -76.374458394639 Magnitude (Debye) : 2.02271 O -0.083160 -3.278471 0.188249 H -0.429593 -2.697452 -0.490864 H 0.238591 -3.956583 -0.405891 Water-30water-NPT-pos-1_01102 FINAL SINGLE POINT ENERGY -76.374256196294 Magnitude (Debye) : 1.97369 O -0.081407 -3.277533 0.183192 H -0.456076 -2.671535 -0.503107 H 0.232323 -3.968894 -0.363763 Water-30water-NPT-pos-1_01103 FINAL SINGLE POINT ENERGY -76.373044588221 Magnitude (Debye) : 1.92073 O -0.080245 -3.275652 0.177875 H -0.479095 -2.648895 -0.507536 H 0.232193 -3.995336 -0.328666 Water-30water-NPT-pos-1_01104 FINAL SINGLE POINT ENERGY -76.372757709763 Magnitude (Debye) : 1.86460 O -0.079867 -3.272481 0.172209 H -0.494739 -2.636203 -0.500554 H 0.237628 -4.035487 -0.302452 Water-30water-NPT-pos-1_01105 FINAL SINGLE POINT ENERGY -76.372330792535 Magnitude (Debye) : 1.80763 O -0.080087 -3.268400 0.166026 H -0.501697 -2.636115 -0.482750 H 0.244608 -4.080631 -0.281611 Water-30water-NPT-pos-1_01106 FINAL SINGLE POINT ENERGY -76.370718836828 Magnitude (Debye) : 1.75475 O -0.080499 -3.264173 0.159358 H -0.501514 -2.647036 -0.458533 H 0.248492 -4.119547 -0.262004 Water-30water-NPT-pos-1_01107 FINAL SINGLE POINT ENERGY -76.368209623048 Magnitude (Debye) : 1.71079 O -0.080604 -3.260638 0.152590 H -0.498749 -2.663005 -0.435908 H 0.246137 -4.143827 -0.241572 Water-30water-NPT-pos-1_01108 FINAL SINGLE POINT ENERGY -76.366994988957 Magnitude (Debye) : 1.67788 O -0.079901 -3.258546 0.146367 H -0.500081 -2.675185 -0.424906 H 0.236329 -4.149628 -0.220374 Water-30water-NPT-pos-1_01109 FINAL SINGLE POINT ENERGY -76.369160285304 Magnitude (Debye) : 1.65851 O -0.078122 -3.258204 0.141242 H -0.510464 -2.677441 -0.432336 H 0.219659 -4.138084 -0.200112 Water-30water-NPT-pos-1_01110 FINAL SINGLE POINT ENERGY -76.371587987017 Magnitude (Debye) : 1.65943 O -0.075523 -3.259050 0.137305 H -0.528499 -2.672390 -0.456111 H 0.198523 -4.115949 -0.184073 Water-30water-NPT-pos-1_01111 FINAL SINGLE POINT ENERGY -76.370823108536 Magnitude (Debye) : 1.68462 O -0.072787 -3.259788 0.134317 H -0.547715 -2.668827 -0.487454 H 0.176985 -4.095702 -0.177053 Water-30water-NPT-pos-1_01112 FINAL SINGLE POINT ENERGY -76.369918384209 Magnitude (Debye) : 1.72877 O -0.070602 -3.259102 0.132032 H -0.561643 -2.674633 -0.517474 H 0.159221 -4.091155 -0.183828 Water-30water-NPT-pos-1_01113 FINAL SINGLE POINT ENERGY -76.371835884337 Magnitude (Debye) : 1.78414 O -0.069293 -3.256513 0.130175 H -0.566570 -2.693511 -0.540551 H 0.146471 -4.106722 -0.205418 Water-30water-NPT-pos-1_01114 FINAL SINGLE POINT ENERGY -76.373834114866 Magnitude (Debye) : 1.84607 O -0.068763 -3.252637 0.128360 H -0.561972 -2.724909 -0.554872 H 0.136535 -4.132911 -0.237269 Water-30water-NPT-pos-1_01115 FINAL SINGLE POINT ENERGY -76.373478021059 Magnitude (Debye) : 1.90971 O -0.068696 -3.248562 0.126285 H -0.550357 -2.764658 -0.562380 H 0.126815 -4.155594 -0.272320 Water-30water-NPT-pos-1_01116 FINAL SINGLE POINT ENERGY -76.371388651142 Magnitude (Debye) : 1.96928 O -0.068702 -3.245277 0.123930 H -0.536875 -2.805832 -0.568654 H 0.116277 -4.164613 -0.304338 Water-30water-NPT-pos-1_01117 FINAL SINGLE POINT ENERGY -76.369970928047 Magnitude (Debye) : 2.02069 O -0.068414 -3.243458 0.121527 H -0.527828 -2.840735 -0.581254 H 0.105401 -4.155720 -0.329060 Water-30water-NPT-pos-1_01118 FINAL SINGLE POINT ENERGY -76.370826457698 Magnitude (Debye) : 2.06227 O -0.067679 -3.243323 0.119258 H -0.527195 -2.864338 -0.604756 H 0.095626 -4.129980 -0.344376 Water-30water-NPT-pos-1_01119 FINAL SINGLE POINT ENERGY -76.371874202722 Magnitude (Debye) : 2.09301 O -0.066718 -3.244522 0.116984 H -0.533732 -2.876444 -0.636006 H 0.089023 -4.093378 -0.350686 Water-30water-NPT-pos-1_01120 FINAL SINGLE POINT ENERGY -76.370380043020 Magnitude (Debye) : 2.11173 O -0.066023 -3.246237 0.114400 H -0.542577 -2.879956 -0.666158 H 0.088231 -4.056703 -0.351501 Water-30water-NPT-pos-1_01121 FINAL SINGLE POINT ENERGY -76.367974674680 Magnitude (Debye) : 2.11842 O -0.066111 -3.247468 0.111378 H -0.548916 -2.878072 -0.686498 H 0.096251 -4.033519 -0.352996 Water-30water-NPT-pos-1_01122 FINAL SINGLE POINT ENERGY -76.368608098685 Magnitude (Debye) : 2.11370 O -0.067320 -3.247518 0.107944 H -0.549933 -2.873062 -0.691847 H 0.115290 -4.033067 -0.360234 Water-30water-NPT-pos-1_01123 FINAL SINGLE POINT ENERGY -76.371444712196 Magnitude (Debye) : 2.09694 O -0.069671 -3.246487 0.104015 H -0.545186 -2.866040 -0.681347 H 0.144900 -4.052292 -0.372225 Water-30water-NPT-pos-1_01124 FINAL SINGLE POINT ENERGY -76.372609524827 Magnitude (Debye) : 2.06722 O -0.072851 -3.245109 0.099489 H -0.536618 -2.856753 -0.658518 H 0.181752 -4.078578 -0.383196 Water-30water-NPT-pos-1_01125 FINAL SINGLE POINT ENERGY -76.371204870666 Magnitude (Debye) : 2.02578 O -0.076338 -3.244223 0.094545 H -0.528408 -2.843289 -0.630941 H 0.221426 -4.098960 -0.387854 Water-30water-NPT-pos-1_01126 FINAL SINGLE POINT ENERGY -76.369724504099 Magnitude (Debye) : 1.97580 O -0.079569 -3.244474 0.089663 H -0.525799 -2.822528 -0.608157 H 0.259898 -4.104812 -0.383768 Water-30water-NPT-pos-1_01127 FINAL SINGLE POINT ENERGY -76.370847436894 Magnitude (Debye) : 1.92056 O -0.082184 -3.246161 0.085277 H -0.531948 -2.792652 -0.596437 H 0.294148 -4.092258 -0.371140 Water-30water-NPT-pos-1_01128 FINAL SINGLE POINT ENERGY -76.373477611390 Magnitude (Debye) : 1.86388 O -0.084240 -3.249063 0.081463 H -0.544924 -2.756343 -0.594263 H 0.322609 -4.061803 -0.352208 Water-30water-NPT-pos-1_01129 FINAL SINGLE POINT ENERGY -76.374328684251 Magnitude (Debye) : 1.81149 O -0.086187 -3.252457 0.078076 H -0.558964 -2.720278 -0.594659 H 0.346014 -4.018536 -0.331151 Water-30water-NPT-pos-1_01130 FINAL SINGLE POINT ENERGY -76.372395299937 Magnitude (Debye) : 1.76936 O -0.088681 -3.255317 0.075120 H -0.568267 -2.691415 -0.590883 H 0.368514 -3.972337 -0.314210 Water-30water-NPT-pos-1_01131 FINAL SINGLE POINT ENERGY -76.370829711793 Magnitude (Debye) : 1.74072 O -0.092405 -3.256638 0.072852 H -0.569352 -2.674164 -0.579468 H 0.397167 -3.935141 -0.308473 Water-30water-NPT-pos-1_01132 FINAL SINGLE POINT ENERGY -76.372378875720 Magnitude (Debye) : 1.72762 O -0.097704 -3.255987 0.071556 H -0.561737 -2.669265 -0.560837 H 0.436790 -3.912740 -0.317768 Water-30water-NPT-pos-1_01133 FINAL SINGLE POINT ENERGY -76.373533108413 Magnitude (Debye) : 1.73380 O -0.104201 -3.253878 0.071333 H -0.548057 -2.673349 -0.539331 H 0.484002 -3.899245 -0.339287 Water-30water-NPT-pos-1_01134 FINAL SINGLE POINT ENERGY -76.371332587521 Magnitude (Debye) : 1.75996 O -0.110984 -3.251373 0.072244 H -0.533692 -2.679129 -0.522697 H 0.529740 -3.883725 -0.366469 Water-30water-NPT-pos-1_01135 FINAL SINGLE POINT ENERGY -76.368934138965 Magnitude (Debye) : 1.80055 O -0.117144 -3.249427 0.074409 H -0.524607 -2.678070 -0.519286 H 0.565522 -3.858223 -0.393301 Water-30water-NPT-pos-1_01136 FINAL SINGLE POINT ENERGY -76.369713808573 Magnitude (Debye) : 1.84903 O -0.122219 -3.248428 0.077731 H -0.523045 -2.666465 -0.532086 H 0.586227 -3.819595 -0.415780 Water-30water-NPT-pos-1_01137 FINAL SINGLE POINT ENERGY -76.372177439775 Magnitude (Debye) : 1.90157 O -0.126324 -3.248068 0.081701 H -0.525721 -2.648703 -0.555500 H 0.590368 -3.768494 -0.431883 Water-30water-NPT-pos-1_01138 FINAL SINGLE POINT ENERGY -76.373801268909 Magnitude (Debye) : 1.95442 O -0.129919 -3.247678 0.085670 H -0.527414 -2.632830 -0.579791 H 0.580095 -3.708503 -0.441537 Water-30water-NPT-pos-1_01139 FINAL SINGLE POINT ENERGY -76.373640088247 Magnitude (Debye) : 2.00297 O -0.133598 -3.246578 0.089240 H -0.524735 -2.625095 -0.596709 H 0.561601 -3.645684 -0.447046 Water-30water-NPT-pos-1_01140 FINAL SINGLE POINT ENERGY -76.372195764874 Magnitude (Debye) : 2.04396 O -0.137991 -3.244232 0.092405 H -0.517217 -2.627967 -0.601766 H 0.544838 -3.587604 -0.453326 Water-30water-NPT-pos-1_01141 FINAL SINGLE POINT ENERGY -76.371250378968 Magnitude (Debye) : 2.07699 O -0.143562 -3.240375 0.095439 H -0.507074 -2.640045 -0.594650 H 0.539910 -3.540679 -0.465732 Water-30water-NPT-pos-1_01142 FINAL SINGLE POINT ENERGY -76.370722278506 Magnitude (Debye) : 2.10290 O -0.150220 -3.235181 0.098583 H -0.498725 -2.656359 -0.579331 H 0.550303 -3.507131 -0.484942 Water-30water-NPT-pos-1_01143 FINAL SINGLE POINT ENERGY -76.368832274198 Magnitude (Debye) : 2.12145 O -0.157235 -3.229215 0.101906 H -0.497921 -2.669298 -0.563510 H 0.570584 -3.485192 -0.505103 Water-30water-NPT-pos-1_01144 FINAL SINGLE POINT ENERGY -76.366954958157 Magnitude (Debye) : 2.13112 O -0.163694 -3.223082 0.105384 H -0.509721 -2.671636 -0.555442 H 0.591610 -3.471875 -0.518276 Water-30water-NPT-pos-1_01145 FINAL SINGLE POINT ENERGY -76.367310458987 Magnitude (Debye) : 2.12917 O -0.169020 -3.217043 0.108800 H -0.535362 -2.661550 -0.557945 H 0.605675 -3.464619 -0.518758 Water-30water-NPT-pos-1_01146 FINAL SINGLE POINT ENERGY -76.369122554098 Magnitude (Debye) : 2.11212 O -0.173156 -3.210908 0.111663 H -0.570990 -2.644335 -0.565985 H 0.608317 -3.461548 -0.504279 Water-30water-NPT-pos-1_01147 FINAL SINGLE POINT ENERGY -76.371143703319 Magnitude (Debye) : 2.07778 O -0.176436 -3.204298 0.113500 H -0.610091 -2.628214 -0.571427 H 0.598659 -3.461542 -0.475895 Water-30water-NPT-pos-1_01148 FINAL SINGLE POINT ENERGY -76.372857393666 Magnitude (Debye) : 2.02700 O -0.179414 -3.196890 0.114167 H -0.646555 -2.619870 -0.568198 H 0.579816 -3.464569 -0.437879 Water-30water-NPT-pos-1_01149 FINAL SINGLE POINT ENERGY -76.373812877009 Magnitude (Debye) : 1.96401 O -0.182785 -3.188457 0.113952 H -0.676240 -2.622783 -0.554062 H 0.559210 -3.472156 -0.397498 Water-30water-NPT-pos-1_01150 FINAL SINGLE POINT ENERGY -76.374521647819 Magnitude (Debye) : 1.89613 O -0.187231 -3.178859 0.113463 H -0.697641 -2.637005 -0.530703 H 0.546764 -3.487203 -0.363286 Water-30water-NPT-pos-1_01151 FINAL SINGLE POINT ENERGY -76.375330497246 Magnitude (Debye) : 1.83365 O -0.192979 -3.168171 0.113352 H -0.712514 -2.659136 -0.503726 H 0.548495 -3.511781 -0.340576 Water-30water-NPT-pos-1_01152 FINAL SINGLE POINT ENERGY -76.374235929778 Magnitude (Debye) : 1.78809 O -0.199399 -3.156883 0.114079 H -0.726219 -2.682733 -0.482355 H 0.560278 -3.544003 -0.328083 Water-30water-NPT-pos-1_01153 FINAL SINGLE POINT ENERGY -76.371722407122 Magnitude (Debye) : 1.76570 O -0.205335 -3.145714 0.115919 H -0.745771 -2.700984 -0.476585 H 0.571169 -3.578389 -0.320714 Water-30water-NPT-pos-1_01154 FINAL SINGLE POINT ENERGY -76.370682552998 Magnitude (Debye) : 1.76409 O -0.209973 -3.135109 0.118838 H -0.773873 -2.712006 -0.490617 H 0.571166 -3.609186 -0.314133 Water-30water-NPT-pos-1_01155 FINAL SINGLE POINT ENERGY -76.370858716920 Magnitude (Debye) : 1.77857 O -0.213302 -3.125003 0.122353 H -0.805067 -2.720679 -0.519194 H 0.554825 -3.632588 -0.306300 Water-30water-NPT-pos-1_01156 FINAL SINGLE POINT ENERGY -76.371412284787 Magnitude (Debye) : 1.80609 O -0.215845 -3.115092 0.125815 H -0.830222 -2.733822 -0.552393 H 0.521520 -3.647420 -0.297152 Water-30water-NPT-pos-1_01157 FINAL SINGLE POINT ENERGY -76.372499834149 Magnitude (Debye) : 1.84358 O -0.218255 -3.105072 0.128754 H -0.842403 -2.755808 -0.581535 H 0.475012 -3.655472 -0.288197 Water-30water-NPT-pos-1_01158 FINAL SINGLE POINT ENERGY -76.373802481800 Magnitude (Debye) : 1.88781 O -0.221148 -3.094652 0.131005 H -0.838939 -2.787624 -0.601446 H 0.422849 -3.661696 -0.282311 Water-30water-NPT-pos-1_01159 FINAL SINGLE POINT ENERGY -76.374821650276 Magnitude (Debye) : 1.93738 O -0.224964 -3.083557 0.132688 H -0.821485 -2.827319 -0.611016 H 0.374309 -3.673210 -0.282869 Water-30water-NPT-pos-1_01160 FINAL SINGLE POINT ENERGY -76.374814743925 Magnitude (Debye) : 1.99336 O -0.229703 -3.071707 0.134077 H -0.795781 -2.870714 -0.613696 H 0.335843 -3.695457 -0.291207 Water-30water-NPT-pos-1_01161 FINAL SINGLE POINT ENERGY -76.372386185318 Magnitude (Debye) : 2.05582 O -0.234771 -3.059449 0.135438 H -0.770727 -2.912566 -0.617385 H 0.307539 -3.727644 -0.304114 Water-30water-NPT-pos-1_01162 FINAL SINGLE POINT ENERGY -76.368396851952 Magnitude (Debye) : 2.11995 O -0.239327 -3.047412 0.136889 H -0.754999 -2.948508 -0.631020 H 0.285252 -3.763234 -0.315064 Water-30water-NPT-pos-1_01163 FINAL SINGLE POINT ENERGY -76.365071930919 Magnitude (Debye) : 2.17681 O -0.242898 -3.036162 0.138170 H -0.751698 -2.976583 -0.657338 H 0.264935 -3.794505 -0.317751 Water-30water-NPT-pos-1_01164 FINAL SINGLE POINT ENERGY -76.362743245457 Magnitude (Debye) : 2.21677 O -0.245576 -3.026075 0.138591 H -0.757024 -2.996521 -0.689846 H 0.244462 -3.815775 -0.308124 Water-30water-NPT-pos-1_01165 FINAL SINGLE POINT ENERGY -76.361820593801 Magnitude (Debye) : 2.23285 O -0.247738 -3.017375 0.137401 H -0.764615 -3.008299 -0.718435 H 0.223523 -3.824386 -0.284679 Water-30water-NPT-pos-1_01166 FINAL SINGLE POINT ENERGY -76.363114532973 Magnitude (Debye) : 2.22192 O -0.249779 -3.010119 0.134157 H -0.769435 -3.011860 -0.735396 H 0.203300 -3.820989 -0.248229 Water-30water-NPT-pos-1_01167 FINAL SINGLE POINT ENERGY -76.366199421523 Magnitude (Debye) : 2.18455 O -0.252030 -3.004130 0.128833 H -0.768910 -3.007364 -0.737496 H 0.186429 -3.809945 -0.201658 Water-30water-NPT-pos-1_01168 FINAL SINGLE POINT ENERGY -76.369632525627 Magnitude (Debye) : 2.12539 O -0.254747 -2.998939 0.121797 H -0.762937 -2.995366 -0.726170 H 0.176862 -3.799229 -0.149337 Water-30water-NPT-pos-1_01169 FINAL SINGLE POINT ENERGY -76.372543700378 Magnitude (Debye) : 2.05357 O -0.258027 -2.993942 0.113706 H -0.753892 -2.976879 -0.707547 H 0.178498 -3.797772 -0.095553 Water-30water-NPT-pos-1_01170 FINAL SINGLE POINT ENERGY -76.374396574881 Magnitude (Debye) : 1.98049 O -0.261624 -2.988804 0.105363 H -0.746397 -2.953308 -0.691944 H 0.191964 -3.809130 -0.042548 Water-30water-NPT-pos-1_01171 FINAL SINGLE POINT ENERGY -76.374699664369 Magnitude (Debye) : 1.91439 O -0.264945 -2.983730 0.097513 H -0.745412 -2.926250 -0.690424 H 0.212576 -3.827652 0.009139 Water-30water-NPT-pos-1_01172 FINAL SINGLE POINT ENERGY -76.373776854588 Magnitude (Debye) : 1.85631 O -0.267482 -2.979206 0.090530 H -0.751973 -2.897610 -0.707488 H 0.232797 -3.843047 0.058483 Water-30water-NPT-pos-1_01173 FINAL SINGLE POINT ENERGY -76.371760611467 Magnitude (Debye) : 1.80327 O -0.269178 -2.975577 0.084222 H -0.761083 -2.870120 -0.737261 H 0.246078 -3.846933 0.103253 Water-30water-NPT-pos-1_01174 FINAL SINGLE POINT ENERGY -76.369649130642 Magnitude (Debye) : 1.75435 O -0.270311 -2.972900 0.078112 H -0.765285 -2.847136 -0.768898 H 0.248704 -3.835599 0.140826 Water-30water-NPT-pos-1_01175 FINAL SINGLE POINT ENERGY -76.368979896557 Magnitude (Debye) : 1.71178 O -0.271249 -2.970983 0.071795 H -0.758892 -2.831643 -0.793387 H 0.240235 -3.810348 0.169158 Water-30water-NPT-pos-1_01176 FINAL SINGLE POINT ENERGY -76.369632633321 Magnitude (Debye) : 1.67903 O -0.272364 -2.969405 0.065063 H -0.739473 -2.825463 -0.806285 H 0.223710 -3.777520 0.187508 Water-30water-NPT-pos-1_01177 FINAL SINGLE POINT ENERGY -76.370189256236 Magnitude (Debye) : 1.66030 O -0.274023 -2.967509 0.057900 H -0.707847 -2.828879 -0.808225 H 0.205571 -3.748158 0.196932 Water-30water-NPT-pos-1_01178 FINAL SINGLE POINT ENERGY -76.370613183073 Magnitude (Debye) : 1.66265 O -0.276480 -2.964593 0.050529 H -0.667807 -2.840591 -0.805316 H 0.193588 -3.734801 0.200000 Water-30water-NPT-pos-1_01179 FINAL SINGLE POINT ENERGY -76.371779284160 Magnitude (Debye) : 1.69465 O -0.279601 -2.960411 0.043522 H -0.625232 -2.858159 -0.808881 H 0.191581 -3.743261 0.198854 Water-30water-NPT-pos-1_01180 FINAL SINGLE POINT ENERGY -76.373504382134 Magnitude (Debye) : 1.75631 O -0.282836 -2.955440 0.037622 H -0.585198 -2.879282 -0.830785 H 0.196045 -3.767240 0.193450 Water-30water-NPT-pos-1_01181 FINAL SINGLE POINT ENERGY -76.374662350621 Magnitude (Debye) : 1.83547 O -0.285703 -2.950451 0.033049 H -0.548156 -2.903086 -0.873319 H 0.199951 -3.794309 0.182596 Water-30water-NPT-pos-1_01182 FINAL SINGLE POINT ENERGY -76.373649510858 Magnitude (Debye) : 1.91753 O -0.288059 -2.946072 0.029169 H -0.510571 -2.929446 -0.925782 H 0.197674 -3.813988 0.165837 Water-30water-NPT-pos-1_01183 FINAL SINGLE POINT ENERGY -76.371297185578 Magnitude (Debye) : 1.99191 O -0.289930 -2.942719 0.025010 H -0.469268 -2.957368 -0.973428 H 0.186613 -3.820699 0.144102 Water-30water-NPT-pos-1_01184 FINAL SINGLE POINT ENERGY -76.369607559950 Magnitude (Debye) : 2.05202 O -0.291381 -2.940593 0.019776 H -0.423453 -2.984713 -1.005494 H 0.167077 -3.813970 0.119529 Water-30water-NPT-pos-1_01185 FINAL SINGLE POINT ENERGY -76.368932815425 Magnitude (Debye) : 2.09459 O -0.292519 -2.939630 0.012989 H -0.374280 -3.008787 -1.017220 H 0.141999 -3.798357 0.095111 Water-30water-NPT-pos-1_01186 FINAL SINGLE POINT ENERGY -76.368300472387 Magnitude (Debye) : 2.11983 O -0.293520 -2.939442 0.004491 H -0.323987 -3.026910 -1.009439 H 0.116441 -3.783058 0.074330 Water-30water-NPT-pos-1_01187 FINAL SINGLE POINT ENERGY -76.367604755527 Magnitude (Debye) : 2.13154 O -0.294572 -2.939452 -0.005537 H -0.275047 -3.036903 -0.988241 H 0.095887 -3.779217 0.060621 Water-30water-NPT-pos-1_01188 FINAL SINGLE POINT ENERGY -76.367438663263 Magnitude (Debye) : 2.13523 O -0.295734 -2.939299 -0.016531 H -0.229237 -3.037521 -0.964810 H 0.082866 -3.793192 0.056526 Water-30water-NPT-pos-1_01189 FINAL SINGLE POINT ENERGY -76.367751617639 Magnitude (Debye) : 2.13404 O -0.296848 -2.939176 -0.027625 H -0.186759 -3.028651 -0.953183 H 0.074813 -3.821029 0.062826 Water-30water-NPT-pos-1_01190 FINAL SINGLE POINT ENERGY -76.368991190421 Magnitude (Debye) : 2.12615 O -0.297676 -2.939660 -0.038083 H -0.146341 -3.010835 -0.963047 H 0.066295 -3.851724 0.078248 Water-30water-NPT-pos-1_01191 FINAL SINGLE POINT ENERGY -76.370538279099 Magnitude (Debye) : 2.10586 O -0.297995 -2.941322 -0.047826 H -0.107151 -2.984637 -0.991981 H 0.052613 -3.874467 0.100017 Water-30water-NPT-pos-1_01192 FINAL SINGLE POINT ENERGY -76.371078491415 Magnitude (Debye) : 2.06765 O -0.297620 -2.944475 -0.057352 H -0.070188 -2.951016 -1.027766 H 0.031435 -3.882626 0.124804 Water-30water-NPT-pos-1_01193 FINAL SINGLE POINT ENERGY -76.370934766207 Magnitude (Debye) : 2.00950 O -0.296453 -2.949078 -0.067243 H -0.037415 -2.911913 -1.057337 H 0.002854 -3.874757 0.149619 Water-30water-NPT-pos-1_01194 FINAL SINGLE POINT ENERGY -76.370705477052 Magnitude (Debye) : 1.93340 O -0.294546 -2.954729 -0.077889 H -0.010473 -2.870096 -1.071914 H -0.031013 -3.854795 0.172568 Water-30water-NPT-pos-1_01195 FINAL SINGLE POINT ENERGY -76.370331004782 Magnitude (Debye) : 1.84396 O -0.292092 -2.960681 -0.089485 H 0.009883 -2.828637 -1.067698 H -0.066613 -3.831753 0.193501 Water-30water-NPT-pos-1_01196 FINAL SINGLE POINT ENERGY -76.370202659775 Magnitude (Debye) : 1.74704 O -0.289373 -2.966025 -0.102050 H 0.023972 -2.790466 -1.045468 H -0.100130 -3.817203 0.213978 Water-30water-NPT-pos-1_01197 FINAL SINGLE POINT ENERGY -76.370326273794 Magnitude (Debye) : 1.65108 O -0.286661 -2.970152 -0.115287 H 0.033592 -2.757719 -1.010809 H -0.129330 -3.818671 0.235332 Water-30water-NPT-pos-1_01198 FINAL SINGLE POINT ENERGY -76.368408409881 Magnitude (Debye) : 1.56878 O -0.284207 -2.973194 -0.128376 H 0.042616 -2.730732 -0.974599 H -0.154308 -3.833649 0.255763 Water-30water-NPT-pos-1_01199 FINAL SINGLE POINT ENERGY -76.364432613495 Magnitude (Debye) : 1.51027 O -0.282309 -2.975865 -0.140106 H 0.056732 -2.707498 -0.951054 H -0.176076 -3.852510 0.270566 Water-30water-NPT-pos-1_01200 FINAL SINGLE POINT ENERGY -76.362247781786 Magnitude (Debye) : 1.47525 O -0.281224 -2.978858 -0.149579 H 0.080451 -2.685781 -0.949675 H -0.195091 -3.866059 0.275129 Water-30water-NPT-pos-1_01201 FINAL SINGLE POINT ENERGY -76.362100210556 Magnitude (Debye) : 1.46147 O -0.280919 -2.982367 -0.156866 H 0.112879 -2.666947 -0.966867 H -0.211017 -3.869696 0.267009 Water-30water-NPT-pos-1_01202 FINAL SINGLE POINT ENERGY -76.361664759866 Magnitude (Debye) : 1.47112 O -0.281091 -2.986076 -0.162776 H 0.148366 -2.655615 -0.990226 H -0.223120 -3.864169 0.246481 Water-30water-NPT-pos-1_01203 FINAL SINGLE POINT ENERGY -76.360934480753 Magnitude (Debye) : 1.50336 O -0.281405 -2.989409 -0.168234 H 0.180651 -2.656039 -1.008188 H -0.230653 -3.855159 0.216373 Water-30water-NPT-pos-1_01204 FINAL SINGLE POINT ENERGY -76.361742740460 Magnitude (Debye) : 1.55145 O -0.281627 -2.991704 -0.173969 H 0.205256 -2.670281 -1.013869 H -0.233100 -3.851764 0.181177 Water-30water-NPT-pos-1_01205 FINAL SINGLE POINT ENERGY -76.365731225472 Magnitude (Debye) : 1.60975 O -0.281644 -2.992473 -0.180364 H 0.220173 -2.698137 -1.005122 H -0.230380 -3.862163 0.144873 Water-30water-NPT-pos-1_01206 FINAL SINGLE POINT ENERGY -76.371246885408 Magnitude (Debye) : 1.67874 O -0.281477 -2.991781 -0.187300 H 0.226372 -2.737269 -0.984617 H -0.223102 -3.887367 0.108581 Water-30water-NPT-pos-1_01207 FINAL SINGLE POINT ENERGY -76.373992600398 Magnitude (Debye) : 1.75917 O -0.281318 -2.990351 -0.194150 H 0.228536 -2.783267 -0.960581 H -0.212708 -3.919789 0.070960 Water-30water-NPT-pos-1_01208 FINAL SINGLE POINT ENERGY -76.373380531401 Magnitude (Debye) : 1.84590 O -0.281528 -2.989165 -0.200006 H 0.234768 -2.830497 -0.945873 H -0.201236 -3.948766 0.030858 Water-30water-NPT-pos-1_01209 FINAL SINGLE POINT ENERGY -76.373340185466 Magnitude (Debye) : 1.93130 O -0.282392 -2.988948 -0.204221 H 0.252081 -2.874584 -0.951033 H -0.190832 -3.966232 -0.011167 Water-30water-NPT-pos-1_01210 FINAL SINGLE POINT ENERGY -76.374005670256 Magnitude (Debye) : 2.00868 O -0.283694 -2.989952 -0.207020 H 0.279207 -2.914000 -0.974481 H -0.183341 -3.969009 -0.053000 Water-30water-NPT-pos-1_01211 FINAL SINGLE POINT ENERGY -76.372538881906 Magnitude (Debye) : 2.07123 O -0.284785 -2.992078 -0.209335 H 0.307351 -2.948168 -1.004492 H -0.180062 -3.959061 -0.091671 Water-30water-NPT-pos-1_01212 FINAL SINGLE POINT ENERGY -76.369232057525 Magnitude (Debye) : 2.11323 O -0.285046 -2.995009 -0.212119 H 0.327420 -2.975815 -1.029269 H -0.181626 -3.943060 -0.124018 Water-30water-NPT-pos-1_01213 FINAL SINGLE POINT ENERGY -76.366706752755 Magnitude (Debye) : 2.13236 O -0.284120 -2.998251 -0.215997 H 0.333911 -2.995326 -1.041768 H -0.188055 -3.930883 -0.147273 Water-30water-NPT-pos-1_01214 FINAL SINGLE POINT ENERGY -76.367372637959 Magnitude (Debye) : 2.12929 O -0.281915 -3.001315 -0.221213 H 0.325303 -3.005455 -1.039946 H -0.199160 -3.931500 -0.159594 Water-30water-NPT-pos-1_01215 FINAL SINGLE POINT ENERGY -76.370635319553 Magnitude (Debye) : 2.10612 O -0.278553 -3.004064 -0.227628 H 0.303855 -3.005736 -1.026472 H -0.215042 -3.947111 -0.160370 Water-30water-NPT-pos-1_01216 FINAL SINGLE POINT ENERGY -76.372789592539 Magnitude (Debye) : 2.06617 O -0.274394 -3.006839 -0.234695 H 0.275762 -2.996588 -1.009220 H -0.235879 -3.971271 -0.150274 Water-30water-NPT-pos-1_01217 FINAL SINGLE POINT ENERGY -76.372320575915 Magnitude (Debye) : 2.01431 O -0.270054 -3.010191 -0.241479 H 0.250595 -2.979088 -1.001032 H -0.261171 -3.993489 -0.131145 Water-30water-NPT-pos-1_01218 FINAL SINGLE POINT ENERGY -76.372663081179 Magnitude (Debye) : 1.95466 O -0.266159 -3.014562 -0.247032 H 0.236976 -2.954564 -1.014162 H -0.289420 -4.004839 -0.105628 Water-30water-NPT-pos-1_01219 FINAL SINGLE POINT ENERGY -76.374383440069 Magnitude (Debye) : 1.88783 O -0.262848 -3.020087 -0.251132 H 0.235121 -2.924943 -1.049145 H -0.318490 -4.000844 -0.076624 Water-30water-NPT-pos-1_01220 FINAL SINGLE POINT ENERGY -76.373593640609 Magnitude (Debye) : 1.81405 O -0.259741 -3.026499 -0.254417 H 0.236950 -2.893682 -1.093392 H -0.346277 -3.982285 -0.046627 Water-30water-NPT-pos-1_01221 FINAL SINGLE POINT ENERGY -76.369598758493 Magnitude (Debye) : 1.73583 O -0.256390 -3.033179 -0.257737 H 0.233823 -2.865134 -1.132183 H -0.371351 -3.954972 -0.017078 Water-30water-NPT-pos-1_01222 FINAL SINGLE POINT ENERGY -76.365132547984 Magnitude (Debye) : 1.65598 O -0.252507 -3.039321 -0.261728 H 0.220757 -2.843200 -1.155761 H -0.393382 -3.928227 0.012066 Water-30water-NPT-pos-1_01223 FINAL SINGLE POINT ENERGY -76.363163710048 Magnitude (Debye) : 1.57621 O -0.247986 -3.044201 -0.266714 H 0.196485 -2.830645 -1.160214 H -0.412938 -3.910936 0.041808 Water-30water-NPT-pos-1_01224 FINAL SINGLE POINT ENERGY -76.363722957524 Magnitude (Debye) : 1.50220 O -0.242927 -3.047540 -0.272590 H 0.162825 -2.828813 -1.147245 H -0.430356 -3.906056 0.072240 Water-30water-NPT-pos-1_01225 FINAL SINGLE POINT ENERGY -76.363137170242 Magnitude (Debye) : 1.44766 O -0.237693 -3.049647 -0.278678 H 0.124559 -2.837105 -1.125106 H -0.444795 -3.908982 0.101088 Water-30water-NPT-pos-1_01226 FINAL SINGLE POINT ENERGY -76.359654491691 Magnitude (Debye) : 1.42374 O -0.232865 -3.051178 -0.283720 H 0.089150 -2.852485 -1.109698 H -0.454663 -3.911896 0.124671 Water-30water-NPT-pos-1_01227 FINAL SINGLE POINT ENERGY -76.358624834537 Magnitude (Debye) : 1.42637 O -0.228988 -3.052730 -0.286344 H 0.063792 -2.870998 -1.119423 H -0.458692 -3.908841 0.139888 Water-30water-NPT-pos-1_01228 FINAL SINGLE POINT ENERGY -76.362230971514 Magnitude (Debye) : 1.44952 O -0.226141 -3.054420 -0.286193 H 0.049269 -2.892122 -1.158533 H -0.456634 -3.898187 0.145479 Water-30water-NPT-pos-1_01229 FINAL SINGLE POINT ENERGY -76.364379693332 Magnitude (Debye) : 1.49479 O -0.223902 -3.055834 -0.284339 H 0.039749 -2.919144 -1.211015 H -0.449503 -3.883046 0.142504 Water-30water-NPT-pos-1_01230 FINAL SINGLE POINT ENERGY -76.363670716392 Magnitude (Debye) : 1.55753 O -0.221770 -3.056385 -0.282271 H 0.029317 -2.954577 -1.256566 H -0.439424 -3.870304 0.134254 Water-30water-NPT-pos-1_01231 FINAL SINGLE POINT ENERGY -76.363931829640 Magnitude (Debye) : 1.62691 O -0.219404 -3.055599 -0.281106 H 0.014911 -2.998363 -1.281681 H -0.428833 -3.867764 0.124996 Water-30water-NPT-pos-1_01232 FINAL SINGLE POINT ENERGY -76.367701381081 Magnitude (Debye) : 1.69727 O -0.216680 -3.053351 -0.281357 H -0.004105 -3.048667 -1.280784 H -0.419098 -3.879182 0.117437 Water-30water-NPT-pos-1_01233 FINAL SINGLE POINT ENERGY -76.372907824110 Magnitude (Debye) : 1.76970 O -0.213704 -3.050011 -0.282871 H -0.026635 -3.102865 -1.255591 H -0.409748 -3.900912 0.111182 Water-30water-NPT-pos-1_01234 FINAL SINGLE POINT ENERGY -76.375195308404 Magnitude (Debye) : 1.84484 O -0.210733 -3.046247 -0.284895 H -0.050156 -3.158445 -1.215672 H -0.399278 -3.924305 0.104211 Water-30water-NPT-pos-1_01235 FINAL SINGLE POINT ENERGY -76.373400179548 Magnitude (Debye) : 1.91947 O -0.208078 -3.042630 -0.286236 H -0.071063 -3.214181 -1.178508 H -0.386456 -3.940790 0.095346 Water-30water-NPT-pos-1_01236 FINAL SINGLE POINT ENERGY -76.372097924182 Magnitude (Debye) : 1.98934 O -0.205962 -3.039414 -0.285775 H -0.086225 -3.270774 -1.162495 H -0.370945 -3.945181 0.085372 Water-30water-NPT-pos-1_01237 FINAL SINGLE POINT ENERGY -76.372905125938 Magnitude (Debye) : 2.05001 O -0.204387 -3.036669 -0.283425 H -0.095122 -3.327661 -1.171494 H -0.353292 -3.936778 0.076911 Water-30water-NPT-pos-1_01238 FINAL SINGLE POINT ENERGY -76.371847214006 Magnitude (Debye) : 2.09517 O -0.203175 -3.034494 -0.280256 H -0.099478 -3.379670 -1.192238 H -0.334658 -3.919293 0.073868 Water-30water-NPT-pos-1_01239 FINAL SINGLE POINT ENERGY -76.368861790268 Magnitude (Debye) : 2.11949 O -0.202117 -3.032898 -0.277545 H -0.101196 -3.419993 -1.208748 H -0.316431 -3.899750 0.080703 Water-30water-NPT-pos-1_01240 FINAL SINGLE POINT ENERGY -76.367518630479 Magnitude (Debye) : 2.12149 O -0.201072 -3.031749 -0.276149 H -0.101544 -3.443986 -1.211008 H -0.299663 -3.885422 0.101192 Water-30water-NPT-pos-1_01241 FINAL SINGLE POINT ENERGY -76.369695246466 Magnitude (Debye) : 2.10242 O -0.199991 -3.030986 -0.276343 H -0.101217 -3.450301 -1.195696 H -0.284542 -3.879023 0.136525 Water-30water-NPT-pos-1_01242 FINAL SINGLE POINT ENERGY -76.373114925821 Magnitude (Debye) : 2.06503 O -0.198915 -3.030750 -0.277771 H -0.100357 -3.441011 -1.165673 H -0.270391 -3.876342 0.183968 Water-30water-NPT-pos-1_01243 FINAL SINGLE POINT ENERGY -76.373888315480 Magnitude (Debye) : 2.01407 O -0.197950 -3.031171 -0.279467 H -0.098330 -3.421876 -1.130511 H -0.256267 -3.869396 0.237699 Water-30water-NPT-pos-1_01244 FINAL SINGLE POINT ENERGY -76.371878967281 Magnitude (Debye) : 1.95611 O -0.197248 -3.032091 -0.280012 H -0.093557 -3.402053 -1.106226 H -0.241459 -3.851287 0.291111 Water-30water-NPT-pos-1_01245 FINAL SINGLE POINT ENERGY -76.372099355306 Magnitude (Debye) : 1.89604 O -0.196953 -3.033149 -0.278123 H -0.084194 -3.390403 -1.107816 H -0.225606 -3.818862 0.338805 Water-30water-NPT-pos-1_01246 FINAL SINGLE POINT ENERGY -76.374518412822 Magnitude (Debye) : 1.83559 O -0.197089 -3.034166 -0.273669 H -0.070044 -3.388805 -1.134357 H -0.208583 -3.773380 0.377869 Water-30water-NPT-pos-1_01247 FINAL SINGLE POINT ENERGY -76.373789968124 Magnitude (Debye) : 1.77715 O -0.197536 -3.035136 -0.267756 H -0.053127 -3.392456 -1.168567 H -0.190332 -3.720226 0.408792 Water-30water-NPT-pos-1_01248 FINAL SINGLE POINT ENERGY -76.369895133046 Magnitude (Debye) : 1.72424 O -0.198156 -3.035899 -0.261788 H -0.035933 -3.396314 -1.192074 H -0.170611 -3.667639 0.435778 Water-30water-NPT-pos-1_01249 FINAL SINGLE POINT ENERGY -76.367064289149 Magnitude (Debye) : 1.67911 O -0.198892 -3.036148 -0.256837 H -0.020116 -3.397989 -1.193799 H -0.148807 -3.623676 0.464960 Water-30water-NPT-pos-1_01250 FINAL SINGLE POINT ENERGY -76.367832793401 Magnitude (Debye) : 1.64510 O -0.199767 -3.035680 -0.253310 H -0.006207 -3.397586 -1.170562 H -0.124137 -3.591987 0.499644 Water-30water-NPT-pos-1_01251 FINAL SINGLE POINT ENERGY -76.369947683602 Magnitude (Debye) : 1.63057 O -0.200858 -3.034513 -0.250754 H 0.006577 -3.397369 -1.126556 H -0.096333 -3.570135 0.536668 Water-30water-NPT-pos-1_01252 FINAL SINGLE POINT ENERGY -76.369879387538 Magnitude (Debye) : 1.64341 O -0.202297 -3.032683 -0.247981 H 0.020777 -3.402067 -1.073582 H -0.066076 -3.552534 0.568683 Water-30water-NPT-pos-1_01253 FINAL SINGLE POINT ENERGY -76.369031787338 Magnitude (Debye) : 1.68198 O -0.204298 -3.030035 -0.243525 H 0.040818 -3.418695 -1.028907 H -0.034683 -3.534238 0.589202 Water-30water-NPT-pos-1_01254 FINAL SINGLE POINT ENERGY -76.371744554458 Magnitude (Debye) : 1.73854 O -0.207037 -3.026388 -0.236497 H 0.070529 -3.452542 -1.004404 H -0.003461 -3.512701 0.595624 Water-30water-NPT-pos-1_01255 FINAL SINGLE POINT ENERGY -76.374919153550 Magnitude (Debye) : 1.80704 O -0.210393 -3.021946 -0.227385 H 0.108452 -3.500498 -0.994823 H 0.026937 -3.488023 0.590020 Water-30water-NPT-pos-1_01256 FINAL SINGLE POINT ENERGY -76.373949262101 Magnitude (Debye) : 1.88021 O -0.214004 -3.017228 -0.217551 H 0.148245 -3.552498 -0.985314 H 0.056956 -3.462479 0.578725 Water-30water-NPT-pos-1_01257 FINAL SINGLE POINT ENERGY -76.370541272507 Magnitude (Debye) : 1.94933 O -0.217548 -3.012699 -0.208289 H 0.183141 -3.598490 -0.964714 H 0.088100 -3.439281 0.570423 Water-30water-NPT-pos-1_01258 FINAL SINGLE POINT ENERGY -76.368639570685 Magnitude (Debye) : 2.00820 O -0.220819 -3.008699 -0.200354 H 0.208258 -3.631807 -0.928823 H 0.121788 -3.420357 0.572069 Water-30water-NPT-pos-1_01259 FINAL SINGLE POINT ENERGY -76.369505939594 Magnitude (Debye) : 2.05368 O -0.223627 -3.005527 -0.193801 H 0.220941 -3.649436 -0.878774 H 0.157379 -3.404377 0.584763 Water-30water-NPT-pos-1_01260 FINAL SINGLE POINT ENERGY -76.371361322131 Magnitude (Debye) : 2.08354 O -0.225757 -3.003409 -0.188082 H 0.220819 -3.651874 -0.819508 H 0.191528 -3.387286 0.604010 Water-30water-NPT-pos-1_01261 FINAL SINGLE POINT ENERGY -76.371702689579 Magnitude (Debye) : 2.09620 O -0.227105 -3.002303 -0.182322 H 0.210320 -3.643794 -0.759268 H 0.219767 -3.364756 0.623738 Water-30water-NPT-pos-1_01262 FINAL SINGLE POINT ENERGY -76.369884682037 Magnitude (Debye) : 2.09231 O -0.227826 -3.001754 -0.175550 H 0.195292 -3.634902 -0.709362 H 0.238469 -3.334022 0.639620 Water-30water-NPT-pos-1_01263 FINAL SINGLE POINT ENERGY -76.369450335915 Magnitude (Debye) : 2.07494 O -0.228306 -3.001022 -0.166959 H 0.183336 -3.637665 -0.681327 H 0.245967 -3.294404 0.650249 Water-30water-NPT-pos-1_01264 FINAL SINGLE POINT ENERGY -76.372673047279 Magnitude (Debye) : 2.04665 O -0.228813 -2.999663 -0.156393 H 0.177729 -3.658217 -0.679404 H 0.243044 -3.247184 0.657239 Water-30water-NPT-pos-1_01265 FINAL SINGLE POINT ENERGY -76.374790981532 Magnitude (Debye) : 2.00746 O -0.229271 -2.997964 -0.144602 H 0.173892 -3.689785 -0.696294 H 0.232945 -3.195173 0.664973 Water-30water-NPT-pos-1_01266 FINAL SINGLE POINT ENERGY -76.373158969076 Magnitude (Debye) : 1.95669 O -0.229543 -2.996535 -0.132756 H 0.164878 -3.719855 -0.719575 H 0.220441 -3.141760 0.679373 Water-30water-NPT-pos-1_01267 FINAL SINGLE POINT ENERGY -76.370430851434 Magnitude (Debye) : 1.89406 O -0.229611 -2.995851 -0.121787 H 0.146622 -3.738759 -0.738751 H 0.209469 -3.089621 0.704490 Water-30water-NPT-pos-1_01268 FINAL SINGLE POINT ENERGY -76.369000164808 Magnitude (Debye) : 1.81992 O -0.229464 -2.996136 -0.112011 H 0.118543 -3.741819 -0.747244 H 0.200688 -3.040289 0.738525 Water-30water-NPT-pos-1_01269 FINAL SINGLE POINT ENERGY -76.368797431323 Magnitude (Debye) : 1.73714 O -0.229064 -2.997335 -0.103142 H 0.082561 -3.728879 -0.742232 H 0.191746 -2.995030 0.774049 Water-30water-NPT-pos-1_01270 FINAL SINGLE POINT ENERGY -76.368551676529 Magnitude (Debye) : 1.65190 O -0.228453 -2.999077 -0.094572 H 0.042342 -3.704046 -0.724726 H 0.179726 -2.955593 0.802423 Water-30water-NPT-pos-1_01271 FINAL SINGLE POINT ENERGY -76.366714492996 Magnitude (Debye) : 1.57168 O -0.227843 -3.000675 -0.085575 H 0.002847 -3.676166 -0.700377 H 0.162987 -2.923917 0.817809 Water-30water-NPT-pos-1_01272 FINAL SINGLE POINT ENERGY -76.363828372743 Magnitude (Debye) : 1.50247 O -0.227590 -3.001217 -0.075440 H -0.030558 -3.658260 -0.679374 H 0.141774 -2.901431 0.819110 Water-30water-NPT-pos-1_01273 FINAL SINGLE POINT ENERGY -76.362807998217 Magnitude (Debye) : 1.45116 O -0.228056 -2.999982 -0.063871 H -0.054467 -3.661541 -0.671100 H 0.118418 -2.888544 0.810892 Water-30water-NPT-pos-1_01274 FINAL SINGLE POINT ENERGY -76.362412142131 Magnitude (Debye) : 1.43006 O -0.229456 -2.997071 -0.051589 H -0.069634 -3.685509 -0.674643 H 0.097249 -2.884520 0.803474 Water-30water-NPT-pos-1_01275 FINAL SINGLE POINT ENERGY -76.360776431257 Magnitude (Debye) : 1.44386 O -0.231876 -2.993294 -0.040084 H -0.079363 -3.718814 -0.679504 H 0.083160 -2.888057 0.809606 Water-30water-NPT-pos-1_01276 FINAL SINGLE POINT ENERGY -76.360351222866 Magnitude (Debye) : 1.48157 O -0.235243 -2.989447 -0.030430 H -0.086594 -3.749478 -0.675177 H 0.078165 -2.898723 0.835416 Water-30water-NPT-pos-1_01277 FINAL SINGLE POINT ENERGY -76.361736194778 Magnitude (Debye) : 1.53311 O -0.239255 -2.985931 -0.022597 H -0.093059 -3.770141 -0.655844 H 0.079321 -2.917513 0.874115 Water-30water-NPT-pos-1_01278 FINAL SINGLE POINT ENERGY -76.364227064454 Magnitude (Debye) : 1.59570 O -0.243516 -2.982840 -0.015831 H -0.099589 -3.778275 -0.620324 H 0.081174 -2.945325 0.912096 Water-30water-NPT-pos-1_01279 FINAL SINGLE POINT ENERGY -76.367719143746 Magnitude (Debye) : 1.66642 O -0.247722 -2.980078 -0.009263 H -0.106400 -3.775695 -0.571319 H 0.079010 -2.981627 0.937893 Water-30water-NPT-pos-1_01280 FINAL SINGLE POINT ENERGY -76.371304789298 Magnitude (Debye) : 1.74028 O -0.251726 -2.977364 -0.002161 H -0.113146 -3.768691 -0.515058 H 0.070111 -3.024425 0.945731 Water-30water-NPT-pos-1_01281 FINAL SINGLE POINT ENERGY -76.373860109280 Magnitude (Debye) : 1.81364 O -0.255541 -2.974245 0.005984 H -0.119035 -3.767472 -0.460337 H 0.053929 -3.070883 0.936035 Water-30water-NPT-pos-1_01282 FINAL SINGLE POINT ENERGY -76.375257900885 Magnitude (Debye) : 1.88717 O -0.259286 -2.970340 0.015226 H -0.123608 -3.781579 -0.415136 H 0.032052 -3.118211 0.915532 Water-30water-NPT-pos-1_01283 FINAL SINGLE POINT ENERGY -76.374785456986 Magnitude (Debye) : 1.96249 O -0.263085 -2.965761 0.024942 H -0.127962 -3.811678 -0.382134 H 0.007811 -3.164686 0.896465 Water-30water-NPT-pos-1_01284 FINAL SINGLE POINT ENERGY -76.372512605658 Magnitude (Debye) : 2.03593 O -0.266968 -2.961171 0.034141 H -0.134661 -3.848101 -0.358988 H -0.015353 -3.210006 0.891879 Water-30water-NPT-pos-1_01285 FINAL SINGLE POINT ENERGY -76.370180222177 Magnitude (Debye) : 2.09854 O -0.270810 -2.957419 0.042282 H -0.146155 -3.878490 -0.342469 H -0.036565 -3.253394 0.906748 Water-30water-NPT-pos-1_01286 FINAL SINGLE POINT ENERGY -76.368327952723 Magnitude (Debye) : 2.14067 O -0.274363 -2.955284 0.049628 H -0.163716 -3.893965 -0.330683 H -0.057994 -3.291436 0.934572 Water-30water-NPT-pos-1_01287 FINAL SINGLE POINT ENERGY -76.367535103730 Magnitude (Debye) : 2.15573 O -0.277420 -2.955308 0.056831 H -0.187376 -3.890750 -0.323179 H -0.082394 -3.319272 0.964130 Water-30water-NPT-pos-1_01288 FINAL SINGLE POINT ENERGY -76.368612378695 Magnitude (Debye) : 2.14125 O -0.279905 -2.957627 0.064484 H -0.216246 -3.870151 -0.320711 H -0.111244 -3.333195 0.986413 Water-30water-NPT-pos-1_01289 FINAL SINGLE POINT ENERGY -76.370981651499 Magnitude (Debye) : 2.09879 O -0.281872 -2.961901 0.072976 H -0.248941 -3.838521 -0.325322 H -0.144539 -3.331953 0.996975 Water-30water-NPT-pos-1_01290 FINAL SINGLE POINT ENERGY -76.373303392590 Magnitude (Debye) : 2.03426 O -0.283436 -2.967374 0.082473 H -0.284140 -3.806391 -0.340361 H -0.181163 -3.317010 0.996230 Water-30water-NPT-pos-1_01291 FINAL SINGLE POINT ENERGY -76.374988057112 Magnitude (Debye) : 1.95791 O -0.284711 -2.973171 0.092812 H -0.321216 -3.784049 -0.369064 H -0.219391 -3.292472 0.989682 Water-30water-NPT-pos-1_01292 FINAL SINGLE POINT ENERGY -76.375297187466 Magnitude (Debye) : 1.88176 O -0.285769 -2.978782 0.103292 H -0.360121 -3.774067 -0.410725 H -0.257623 -3.264458 0.987443 Water-30water-NPT-pos-1_01293 FINAL SINGLE POINT ENERGY -76.373848065806 Magnitude (Debye) : 1.81416 O -0.286652 -2.984273 0.112798 H -0.400354 -3.769664 -0.458522 H -0.295313 -3.239008 0.999977 Water-30water-NPT-pos-1_01294 FINAL SINGLE POINT ENERGY -76.371451307602 Magnitude (Debye) : 1.75620 O -0.287383 -2.990039 0.120556 H -0.440633 -3.761622 -0.502819 H -0.333087 -3.219072 1.029436 Water-30water-NPT-pos-1_01295 FINAL SINGLE POINT ENERGY -76.368441888812 Magnitude (Debye) : 1.70612 O -0.287996 -2.996470 0.126629 H -0.479604 -3.744026 -0.535563 H -0.371491 -3.204082 1.066312 Water-30water-NPT-pos-1_01296 FINAL SINGLE POINT ENERGY -76.366039733866 Magnitude (Debye) : 1.66489 O -0.288544 -3.003733 0.131579 H -0.516479 -3.715333 -0.552269 H -0.410162 -3.192410 1.096895 Water-30water-NPT-pos-1_01297 FINAL SINGLE POINT ENERGY -76.365835749497 Magnitude (Debye) : 1.63572 O -0.289047 -3.011717 0.136007 H -0.551356 -3.677622 -0.552450 H -0.448279 -3.183029 1.110945 Water-30water-NPT-pos-1_01298 FINAL SINGLE POINT ENERGY -76.367657022075 Magnitude (Debye) : 1.62181 O -0.289430 -3.020068 0.140405 H -0.585617 -3.635941 -0.539807 H -0.485210 -3.175654 1.104218 Water-30water-NPT-pos-1_01299 FINAL SINGLE POINT ENERGY -76.369766666329 Magnitude (Debye) : 1.62655 O -0.289463 -3.028270 0.145123 H -0.622359 -3.597523 -0.522018 H -0.521023 -3.170550 1.078747 Water-30water-NPT-pos-1_01300 FINAL SINGLE POINT ENERGY -76.371155186904 Magnitude (Debye) : 1.65534 O -0.288766 -3.035844 0.150198 H -0.665850 -3.569291 -0.508288 H -0.557104 -3.168476 1.043042 Water-30water-NPT-pos-1_01301 FINAL SINGLE POINT ENERGY -76.372250455807 Magnitude (Debye) : 1.71275 O -0.286959 -3.042611 0.155064 H -0.718576 -3.553384 -0.503586 H -0.596673 -3.170556 1.010991 Water-30water-NPT-pos-1_01302 FINAL SINGLE POINT ENERGY -76.373787828668 Magnitude (Debye) : 1.79416 O -0.283940 -3.048840 0.158740 H -0.778047 -3.545352 -0.505009 H -0.643547 -3.177502 0.995186 Water-30water-NPT-pos-1_01303 FINAL SINGLE POINT ENERGY -76.374582966150 Magnitude (Debye) : 1.88541 O -0.280102 -3.055064 0.160732 H -0.837726 -3.538047 -0.505577 H -0.697807 -3.188241 0.996317 Water-30water-NPT-pos-1_01304 FINAL SINGLE POINT ENERGY -76.372917781382 Magnitude (Debye) : 1.97159 O -0.276246 -3.061809 0.161372 H -0.890460 -3.525860 -0.499708 H -0.753565 -3.199875 1.003321 Water-30water-NPT-pos-1_01305 FINAL SINGLE POINT ENERGY -76.370373061954 Magnitude (Debye) : 2.04196 O -0.273209 -3.069423 0.161281 H -0.930779 -3.505964 -0.485296 H -0.802644 -3.209294 1.003973 Water-30water-NPT-pos-1_01306 FINAL SINGLE POINT ENERGY -76.369480025079 Magnitude (Debye) : 2.09037 O -0.271550 -3.078024 0.160970 H -0.955960 -3.478037 -0.463613 H -0.838595 -3.214336 0.991346 Water-30water-NPT-pos-1_01307 FINAL SINGLE POINT ENERGY -76.370340154446 Magnitude (Debye) : 2.11442 O -0.271417 -3.087517 0.160772 H -0.966657 -3.443820 -0.438951 H -0.858242 -3.214011 0.964680 Water-30water-NPT-pos-1_01308 FINAL SINGLE POINT ENERGY -76.370594518161 Magnitude (Debye) : 2.11575 O -0.272479 -3.097634 0.160852 H -0.967389 -3.406681 -0.418436 H -0.862303 -3.208451 0.928917 Water-30water-NPT-pos-1_01309 FINAL SINGLE POINT ENERGY -76.368719757020 Magnitude (Debye) : 2.10136 O -0.273931 -3.108036 0.161161 H -0.965874 -3.370646 -0.411010 H -0.855977 -3.198788 0.894359 Water-30water-NPT-pos-1_01310 FINAL SINGLE POINT ENERGY -76.367524788360 Magnitude (Debye) : 2.08226 O -0.274773 -3.118464 0.161321 H -0.969138 -3.338357 -0.423833 H -0.848385 -3.186683 0.874749 Water-30water-NPT-pos-1_01311 FINAL SINGLE POINT ENERGY -76.370165390940 Magnitude (Debye) : 2.06562 O -0.274483 -3.128900 0.160724 H -0.977648 -3.309375 -0.456939 H -0.847656 -3.173254 0.880193 Water-30water-NPT-pos-1_01312 FINAL SINGLE POINT ENERGY -76.373283682934 Magnitude (Debye) : 2.04818 O -0.273501 -3.139501 0.159055 H -0.984904 -3.281352 -0.502390 H -0.853579 -3.158435 0.907962 Water-30water-NPT-pos-1_01313 FINAL SINGLE POINT ENERGY -76.372914566325 Magnitude (Debye) : 2.02151 O -0.272795 -3.150378 0.156502 H -0.983232 -3.252498 -0.549389 H -0.858650 -3.141935 0.944344 Water-30water-NPT-pos-1_01314 FINAL SINGLE POINT ENERGY -76.370835249403 Magnitude (Debye) : 1.98068 O -0.273127 -3.161492 0.153417 H -0.968070 -3.222438 -0.589004 H -0.855494 -3.124127 0.974787 Water-30water-NPT-pos-1_01315 FINAL SINGLE POINT ENERGY -76.370463663432 Magnitude (Debye) : 1.92611 O -0.274768 -3.172709 0.150083 H -0.938778 -3.191817 -0.615979 H -0.840586 -3.105860 0.989691 Water-30water-NPT-pos-1_01316 FINAL SINGLE POINT ENERGY -76.372557111659 Magnitude (Debye) : 1.86164 O -0.277526 -3.183872 0.146675 H -0.898143 -3.161626 -0.629183 H -0.814375 -3.087951 0.985481 Water-30water-NPT-pos-1_01317 FINAL SINGLE POINT ENERGY -76.374570642682 Magnitude (Debye) : 1.79388 O -0.280809 -3.194889 0.143270 H -0.851827 -3.132515 -0.631953 H -0.780803 -3.070669 0.964733 Water-30water-NPT-pos-1_01318 FINAL SINGLE POINT ENERGY -76.373480449776 Magnitude (Debye) : 1.73393 O -0.283702 -3.205830 0.139819 H -0.807510 -3.104231 -0.632019 H -0.746988 -3.053087 0.936557 Water-30water-NPT-pos-1_01319 FINAL SINGLE POINT ENERGY -76.370921360496 Magnitude (Debye) : 1.69698 O -0.285196 -3.216974 0.136069 H -0.772611 -3.075427 -0.638991 H -0.721926 -3.032541 0.915144 Water-30water-NPT-pos-1_01320 FINAL SINGLE POINT ENERGY -76.371536729912 Magnitude (Debye) : 1.69375 O -0.284703 -3.228662 0.131661 H -0.750414 -3.044569 -0.658006 H -0.712022 -3.005691 0.911678 Water-30water-NPT-pos-1_01321 FINAL SINGLE POINT ENERGY -76.373370926298 Magnitude (Debye) : 1.72111 O -0.282497 -3.240949 0.126517 H -0.738310 -3.011652 -0.685014 H -0.715809 -2.971868 0.923511 Water-30water-NPT-pos-1_01322 FINAL SINGLE POINT ENERGY -76.372315883654 Magnitude (Debye) : 1.76632 O -0.279400 -3.253488 0.120901 H -0.730709 -2.978688 -0.710401 H -0.725883 -2.934355 0.937057 Water-30water-NPT-pos-1_01323 FINAL SINGLE POINT ENERGY -76.369839959243 Magnitude (Debye) : 1.81740 O -0.276198 -3.265757 0.115102 H -0.722600 -2.948593 -0.725558 H -0.734863 -2.897967 0.939348 Water-30water-NPT-pos-1_01324 FINAL SINGLE POINT ENERGY -76.369401991422 Magnitude (Debye) : 1.86680 O -0.273386 -3.277304 0.109309 H -0.710969 -2.923969 -0.726060 H -0.738028 -2.866865 0.923343 Water-30water-NPT-pos-1_01325 FINAL SINGLE POINT ENERGY -76.371977753236 Magnitude (Debye) : 1.90983 O -0.271160 -3.287844 0.103634 H -0.694910 -2.906339 -0.712176 H -0.733423 -2.843655 0.888008 Water-30water-NPT-pos-1_01326 FINAL SINGLE POINT ENERGY -76.375163365235 Magnitude (Debye) : 1.94401 O -0.269430 -3.297352 0.098138 H -0.675490 -2.895600 -0.688771 H -0.721692 -2.828750 0.837702 Water-30water-NPT-pos-1_01327 FINAL SINGLE POINT ENERGY -76.375302842185 Magnitude (Debye) : 1.97076 O -0.267824 -3.306138 0.092814 H -0.655530 -2.889679 -0.664878 H -0.706280 -2.819503 0.781989 Water-30water-NPT-pos-1_01328 FINAL SINGLE POINT ENERGY -76.372449073776 Magnitude (Debye) : 1.99618 O -0.265757 -3.314842 0.087530 H -0.638682 -2.885076 -0.651617 H -0.693172 -2.809833 0.734355 Water-30water-NPT-pos-1_01329 FINAL SINGLE POINT ENERGY -76.371398910653 Magnitude (Debye) : 2.02606 O -0.262751 -3.324082 0.082060 H -0.627157 -2.879297 -0.656981 H -0.688058 -2.793041 0.706651 Water-30water-NPT-pos-1_01330 FINAL SINGLE POINT ENERGY -76.372791148119 Magnitude (Debye) : 2.05740 O -0.258887 -3.333844 0.076268 H -0.619623 -2.873765 -0.680552 H -0.691206 -2.768350 0.700802 Water-30water-NPT-pos-1_01331 FINAL SINGLE POINT ENERGY -76.372515170932 Magnitude (Debye) : 2.07919 O -0.254771 -3.343390 0.070207 H -0.612162 -2.873274 -0.714569 H -0.696989 -2.742617 0.708567 Water-30water-NPT-pos-1_01332 FINAL SINGLE POINT ENERGY -76.370354922429 Magnitude (Debye) : 2.08145 O -0.251053 -3.351836 0.063977 H -0.601023 -2.882674 -0.749617 H -0.698880 -2.724529 0.719368 Water-30water-NPT-pos-1_01333 FINAL SINGLE POINT ENERGY -76.369334274383 Magnitude (Debye) : 2.05960 O -0.248120 -3.358609 0.057654 H -0.584178 -2.904641 -0.778647 H -0.692744 -2.720006 0.725412 Water-30water-NPT-pos-1_01334 FINAL SINGLE POINT ENERGY -76.371200824096 Magnitude (Debye) : 2.01335 O -0.246060 -3.363548 0.051307 H -0.561523 -2.939214 -0.798323 H -0.677316 -2.731144 0.722666 Water-30water-NPT-pos-1_01335 FINAL SINGLE POINT ENERGY -76.374572400192 Magnitude (Debye) : 1.94542 O -0.244689 -3.366898 0.045018 H -0.534662 -2.984014 -0.809373 H -0.653958 -2.756203 0.710859 Water-30water-NPT-pos-1_01336 FINAL SINGLE POINT ENERGY -76.375961058973 Magnitude (Debye) : 1.86237 O -0.243569 -3.369292 0.038850 H -0.506532 -3.034779 -0.816628 H -0.626641 -2.789391 0.693922 Water-30water-NPT-pos-1_01337 FINAL SINGLE POINT ENERGY -76.373762522811 Magnitude (Debye) : 1.77589 O -0.242073 -3.371674 0.032757 H -0.480684 -3.086523 -0.827868 H -0.601766 -2.820993 0.680313 Water-30water-NPT-pos-1_01338 FINAL SINGLE POINT ENERGY -76.371364225356 Magnitude (Debye) : 1.70001 O -0.239595 -3.374978 0.026527 H -0.459942 -3.135441 -0.849772 H -0.586174 -2.840396 0.680079 Water-30water-NPT-pos-1_01339 FINAL SINGLE POINT ENERGY -76.370859919637 Magnitude (Debye) : 1.64273 O -0.235914 -3.379579 0.019980 H -0.445235 -3.180214 -0.882419 H -0.582501 -2.843388 0.696198 Water-30water-NPT-pos-1_01340 FINAL SINGLE POINT ENERGY -76.368881565596 Magnitude (Debye) : 1.60323 O -0.231304 -3.385117 0.013231 H -0.435855 -3.221209 -0.918622 H -0.587271 -2.835355 0.719890 Water-30water-NPT-pos-1_01341 FINAL SINGLE POINT ENERGY -76.364714587929 Magnitude (Debye) : 1.57753 O -0.226200 -3.390977 0.006528 H -0.430662 -3.258868 -0.948901 H -0.594840 -2.825209 0.738027 Water-30water-NPT-pos-1_01342 FINAL SINGLE POINT ENERGY -76.361692901287 Magnitude (Debye) : 1.56332 O -0.220927 -3.396703 0.000061 H -0.428865 -3.293069 -0.966183 H -0.600969 -2.819737 0.740838 Water-30water-NPT-pos-1_01343 FINAL SINGLE POINT ENERGY -76.362363660309 Magnitude (Debye) : 1.56034 O -0.215636 -3.402089 -0.006047 H -0.430256 -3.323314 -0.967712 H -0.603640 -2.822271 0.723862 Water-30water-NPT-pos-1_01344 FINAL SINGLE POINT ENERGY -76.366019196760 Magnitude (Debye) : 1.56938 O -0.210306 -3.407155 -0.011711 H -0.435255 -3.349078 -0.955427 H -0.602983 -2.832757 0.687732 Water-30water-NPT-pos-1_01345 FINAL SINGLE POINT ENERGY -76.369301449826 Magnitude (Debye) : 1.59286 O -0.204722 -3.412150 -0.016901 H -0.444948 -3.370132 -0.935743 H -0.601528 -2.847444 0.638245 Water-30water-NPT-pos-1_01346 FINAL SINGLE POINT ENERGY -76.370061752897 Magnitude (Debye) : 1.63554 O -0.198459 -3.417565 -0.021717 H -0.460966 -3.386774 -0.918151 H -0.604590 -2.858495 0.586208 Water-30water-NPT-pos-1_01347 FINAL SINGLE POINT ENERGY -76.371199459377 Magnitude (Debye) : 1.70109 O -0.191011 -3.423980 -0.026397 H -0.484741 -3.399891 -0.911170 H -0.618844 -2.856353 0.543754 Water-30water-NPT-pos-1_01348 FINAL SINGLE POINT ENERGY -76.374523170653 Magnitude (Debye) : 1.78553 O -0.182248 -3.431575 -0.031108 H -0.515975 -3.410751 -0.916817 H -0.646722 -2.837552 0.515463 Water-30water-NPT-pos-1_01349 FINAL SINGLE POINT ENERGY -76.375625190034 Magnitude (Debye) : 1.87602 O -0.172740 -3.439830 -0.035817 H -0.551673 -3.420740 -0.929368 H -0.682282 -2.809472 0.495152 Water-30water-NPT-pos-1_01350 FINAL SINGLE POINT ENERGY -76.372918592224 Magnitude (Debye) : 1.95831 O -0.163413 -3.447927 -0.040512 H -0.587088 -3.431247 -0.940088 H -0.715649 -2.783771 0.474012 Water-30water-NPT-pos-1_01351 FINAL SINGLE POINT ENERGY -76.369762278597 Magnitude (Debye) : 2.02291 O -0.155083 -3.455210 -0.045284 H -0.617572 -3.443599 -0.942204 H -0.738656 -2.769302 0.446812 Water-30water-NPT-pos-1_01352 FINAL SINGLE POINT ENERGY -76.369216411258 Magnitude (Debye) : 2.06512 O -0.148257 -3.461324 -0.050245 H -0.639856 -3.458997 -0.932887 H -0.746715 -2.770238 0.412453 Water-30water-NPT-pos-1_01353 FINAL SINGLE POINT ENERGY -76.371188399229 Magnitude (Debye) : 2.08328 O -0.143079 -3.466213 -0.055469 H -0.652609 -3.478460 -0.913374 H -0.739021 -2.786133 0.373135 Water-30water-NPT-pos-1_01354 FINAL SINGLE POINT ENERGY -76.372606132035 Magnitude (Debye) : 2.07905 O -0.139284 -3.470142 -0.060985 H -0.656737 -3.502870 -0.888583 H -0.718955 -2.811656 0.333971 Water-30water-NPT-pos-1_01355 FINAL SINGLE POINT ENERGY -76.370987316453 Magnitude (Debye) : 2.05922 O -0.136161 -3.473713 -0.066810 H -0.655401 -3.533073 -0.866286 H -0.694674 -2.836092 0.302764 Water-30water-NPT-pos-1_01356 FINAL SINGLE POINT ENERGY -76.369690124609 Magnitude (Debye) : 2.03501 O -0.132742 -3.477729 -0.072971 H -0.653057 -3.569865 -0.854756 H -0.677167 -2.845721 0.288068 Water-30water-NPT-pos-1_01357 FINAL SINGLE POINT ENERGY -76.372703375183 Magnitude (Debye) : 2.01402 O -0.128469 -3.482627 -0.079425 H -0.652905 -3.613453 -0.858350 H -0.672137 -2.833367 0.293468 Water-30water-NPT-pos-1_01358 FINAL SINGLE POINT ENERGY -76.375275088643 Magnitude (Debye) : 1.99306 O -0.123721 -3.488044 -0.086005 H -0.654574 -3.662452 -0.874227 H -0.673949 -2.806077 0.313470 Water-30water-NPT-pos-1_01359 FINAL SINGLE POINT ENERGY -76.373489243540 Magnitude (Debye) : 1.96387 O -0.119338 -3.493292 -0.092584 H -0.654917 -3.713667 -0.894360 H -0.672466 -2.777696 0.338103 Water-30water-NPT-pos-1_01360 FINAL SINGLE POINT ENERGY -76.369906448543 Magnitude (Debye) : 1.92161 O -0.115965 -3.497894 -0.099152 H -0.650688 -3.763049 -0.910316 H -0.660751 -2.759270 0.358817 Water-30water-NPT-pos-1_01361 FINAL SINGLE POINT ENERGY -76.368342782921 Magnitude (Debye) : 1.86644 O -0.113857 -3.501679 -0.105735 H -0.640255 -3.806854 -0.916341 H -0.636472 -2.756511 0.370329 Water-30water-NPT-pos-1_01362 FINAL SINGLE POINT ENERGY -76.369873959895 Magnitude (Debye) : 1.80145 O -0.112911 -3.504717 -0.112344 H -0.623979 -3.842416 -0.910252 H -0.601032 -2.770152 0.370679 Water-30water-NPT-pos-1_01363 FINAL SINGLE POINT ENERGY -76.372072103358 Magnitude (Debye) : 1.73156 O -0.112700 -3.507297 -0.118988 H -0.604062 -3.868685 -0.893501 H -0.559036 -2.795946 0.361470 Water-30water-NPT-pos-1_01364 FINAL SINGLE POINT ENERGY -76.371261696186 Magnitude (Debye) : 1.66479 O -0.112493 -3.509943 -0.125723 H -0.584395 -3.886687 -0.871092 H -0.518142 -2.824016 0.348570 Water-30water-NPT-pos-1_01365 FINAL SINGLE POINT ENERGY -76.368193655124 Magnitude (Debye) : 1.61345 O -0.111364 -3.513324 -0.132637 H -0.570263 -3.899643 -0.850971 H -0.487614 -2.840177 0.341435 Water-30water-NPT-pos-1_01366 FINAL SINGLE POINT ENERGY -76.367933697845 Magnitude (Debye) : 1.59008 O -0.108596 -3.517792 -0.139634 H -0.567112 -3.911727 -0.841445 H -0.473206 -2.834565 0.347040 Water-30water-NPT-pos-1_01367 FINAL SINGLE POINT ENERGY -76.369473646716 Magnitude (Debye) : 1.59796 O -0.104158 -3.522928 -0.146265 H -0.577720 -3.924947 -0.846152 H -0.472466 -2.811848 0.362159 Water-30water-NPT-pos-1_01368 FINAL SINGLE POINT ENERGY -76.368755476129 Magnitude (Debye) : 1.62838 O -0.098614 -3.528009 -0.152139 H -0.599987 -3.936973 -0.861017 H -0.478415 -2.785966 0.376788 Water-30water-NPT-pos-1_01369 FINAL SINGLE POINT ENERGY -76.366414397700 Magnitude (Debye) : 1.67040 O -0.092685 -3.532578 -0.157227 H -0.628379 -3.943024 -0.877611 H -0.485113 -2.768961 0.382310 Water-30water-NPT-pos-1_01370 FINAL SINGLE POINT ENERGY -76.365654195111 Magnitude (Debye) : 1.71747 O -0.086962 -3.536468 -0.161713 H -0.657039 -3.939138 -0.888411 H -0.489086 -2.767242 0.374358 Water-30water-NPT-pos-1_01371 FINAL SINGLE POINT ENERGY -76.368090584133 Magnitude (Debye) : 1.76605 O -0.081812 -3.539687 -0.165829 H -0.681553 -3.923653 -0.889191 H -0.489058 -2.781929 0.352586 Water-30water-NPT-pos-1_01372 FINAL SINGLE POINT ENERGY -76.372162547464 Magnitude (Debye) : 1.81354 O -0.077343 -3.542420 -0.169823 H -0.699428 -3.897275 -0.879236 H -0.485959 -2.809112 0.320402 Water-30water-NPT-pos-1_01373 FINAL SINGLE POINT ENERGY -76.374447927102 Magnitude (Debye) : 1.85901 O -0.073363 -3.545078 -0.173980 H -0.710297 -3.862742 -0.861051 H -0.483341 -2.839526 0.285032 Water-30water-NPT-pos-1_01374 FINAL SINGLE POINT ENERGY -76.374093569951 Magnitude (Debye) : 1.90520 O -0.069382 -3.548234 -0.178560 H -0.716236 -3.824405 -0.840080 H -0.486953 -2.859915 0.256348 Water-30water-NPT-pos-1_01375 FINAL SINGLE POINT ENERGY -76.373939473862 Magnitude (Debye) : 1.95678 O -0.064861 -3.552224 -0.183537 H -0.721687 -3.787333 -0.823846 H -0.500883 -2.860317 0.241880 Water-30water-NPT-pos-1_01376 FINAL SINGLE POINT ENERGY -76.374121369336 Magnitude (Debye) : 2.01301 O -0.059692 -3.556663 -0.188416 H -0.731428 -3.755672 -0.819226 H -0.522061 -2.843112 0.241131 Water-30water-NPT-pos-1_01377 FINAL SINGLE POINT ENERGY -76.372742833245 Magnitude (Debye) : 2.06467 O -0.054357 -3.560745 -0.192628 H -0.746529 -3.731155 -0.828459 H -0.541839 -2.819963 0.247744 Water-30water-NPT-pos-1_01378 FINAL SINGLE POINT ENERGY -76.370138309488 Magnitude (Debye) : 2.10065 O -0.049641 -3.563815 -0.195973 H -0.762637 -3.713360 -0.847960 H -0.552157 -2.802152 0.255386 Water-30water-NPT-pos-1_01379 FINAL SINGLE POINT ENERGY -76.368349908039 Magnitude (Debye) : 2.11369 O -0.046265 -3.565537 -0.198584 H -0.772945 -3.701145 -0.871395 H -0.548443 -2.796365 0.260161 Water-30water-NPT-pos-1_01380 FINAL SINGLE POINT ENERGY -76.369029081777 Magnitude (Debye) : 2.10090 O -0.044644 -3.565839 -0.200712 H -0.771931 -3.693526 -0.893135 H -0.529730 -2.804537 0.260712 Water-30water-NPT-pos-1_01381 FINAL SINGLE POINT ENERGY -76.371678600142 Magnitude (Debye) : 2.06282 O -0.044805 -3.564915 -0.202631 H -0.757016 -3.689783 -0.909810 H -0.498365 -2.824061 0.258193 Water-30water-NPT-pos-1_01382 FINAL SINGLE POINT ENERGY -76.373840548907 Magnitude (Debye) : 2.00352 O -0.046371 -3.563261 -0.204639 H -0.728792 -3.689318 -0.920682 H -0.459927 -2.847458 0.256637 Water-30water-NPT-pos-1_01383 FINAL SINGLE POINT ENERGY -76.374284038148 Magnitude (Debye) : 1.93136 O -0.048630 -3.561633 -0.207037 H -0.690879 -3.691619 -0.927792 H -0.422275 -2.863096 0.262753 Water-30water-NPT-pos-1_01384 FINAL SINGLE POINT ENERGY -76.374697810968 Magnitude (Debye) : 1.85759 O -0.050795 -3.560696 -0.209904 H -0.649477 -3.696322 -0.935932 H -0.391850 -2.860858 0.282463 Water-30water-NPT-pos-1_01385 FINAL SINGLE POINT ENERGY -76.374841519372 Magnitude (Debye) : 1.79169 O -0.052383 -3.560455 -0.212772 H -0.611788 -3.703145 -0.951360 H -0.369207 -2.841301 0.314365 Water-30water-NPT-pos-1_01386 FINAL SINGLE POINT ENERGY -76.372809984826 Magnitude (Debye) : 1.73673 O -0.053339 -3.560321 -0.214829 H -0.582647 -3.711377 -0.978008 H -0.350525 -2.815193 0.349237 Water-30water-NPT-pos-1_01387 FINAL SINGLE POINT ENERGY -76.369146458191 Magnitude (Debye) : 1.69030 O -0.053899 -3.559729 -0.215588 H -0.561817 -3.719271 -1.013414 H -0.332416 -2.794048 0.376704 Water-30water-NPT-pos-1_01388 FINAL SINGLE POINT ENERGY -76.365786974348 Magnitude (Debye) : 1.65050 O -0.054392 -3.558433 -0.215115 H -0.545432 -3.724301 -1.049632 H -0.313628 -2.784750 0.389799 Water-30water-NPT-pos-1_01389 FINAL SINGLE POINT ENERGY -76.364521491323 Magnitude (Debye) : 1.61887 O -0.055059 -3.556471 -0.213786 H -0.529427 -3.724147 -1.077988 H -0.294634 -2.789017 0.385873 Water-30water-NPT-pos-1_01390 FINAL SINGLE POINT ENERGY -76.365483358695 Magnitude (Debye) : 1.59852 O -0.055961 -3.554122 -0.212073 H -0.511393 -3.717409 -1.092582 H -0.277134 -2.803681 0.366608 Water-30water-NPT-pos-1_01391 FINAL SINGLE POINT ENERGY -76.366875703420 Magnitude (Debye) : 1.59184 O -0.056977 -3.551918 -0.210480 H -0.490846 -3.703797 -1.091566 H -0.263879 -2.820430 0.338198 Water-30water-NPT-pos-1_01392 FINAL SINGLE POINT ENERGY -76.367835351667 Magnitude (Debye) : 1.60122 O -0.057821 -3.550600 -0.209448 H -0.469188 -3.684129 -1.077692 H -0.258282 -2.826589 0.310413 Water-30water-NPT-pos-1_01393 FINAL SINGLE POINT ENERGY -76.369764768295 Magnitude (Debye) : 1.63176 O -0.058142 -3.550736 -0.208997 H -0.449818 -3.660216 -1.058786 H -0.262785 -2.811319 0.291459 Water-30water-NPT-pos-1_01394 FINAL SINGLE POINT ENERGY -76.371927993007 Magnitude (Debye) : 1.68714 O -0.057712 -3.552136 -0.208353 H -0.437592 -3.634265 -1.046560 H -0.276407 -2.775678 0.280872 Water-30water-NPT-pos-1_01395 FINAL SINGLE POINT ENERGY -76.372948396605 Magnitude (Debye) : 1.76052 O -0.056571 -3.553956 -0.206434 H -0.436150 -3.607797 -1.050520 H -0.295029 -2.731998 0.271194 Water-30water-NPT-pos-1_01396 FINAL SINGLE POINT ENERGY -76.372835496545 Magnitude (Debye) : 1.83851 O -0.055077 -3.555359 -0.202852 H -0.444339 -3.581239 -1.069662 H -0.314110 -2.693671 0.255494 Water-30water-NPT-pos-1_01397 FINAL SINGLE POINT ENERGY -76.371798042480 Magnitude (Debye) : 1.91063 O -0.053781 -3.555784 -0.198064 H -0.456637 -3.555033 -1.093300 H -0.330281 -2.669414 0.230694 Water-30water-NPT-pos-1_01398 FINAL SINGLE POINT ENERGY -76.371234768282 Magnitude (Debye) : 1.97037 O -0.053171 -3.554930 -0.192826 H -0.466983 -3.530496 -1.109655 H -0.341637 -2.662630 0.197305 Water-30water-NPT-pos-1_01399 FINAL SINGLE POINT ENERGY -76.372028638221 Magnitude (Debye) : 2.01364 O -0.053517 -3.552762 -0.187800 H -0.471212 -3.509567 -1.111367 H -0.347797 -2.671644 0.158605 Water-30water-NPT-pos-1_01400 FINAL SINGLE POINT ENERGY -76.372972193374 Magnitude (Debye) : 2.03878 O -0.054825 -3.549568 -0.183441 H -0.467624 -3.494261 -1.096728 H -0.350107 -2.689430 0.120058 Water-30water-NPT-pos-1_01401 FINAL SINGLE POINT ENERGY -76.372400938057 Magnitude (Debye) : 2.04794 O -0.056832 -3.545968 -0.179941 H -0.457036 -3.486255 -1.069717 H -0.351678 -2.703983 0.088454 Water-30water-NPT-pos-1_01402 FINAL SINGLE POINT ENERGY -76.371115196157 Magnitude (Debye) : 2.04754 O -0.059084 -3.542665 -0.177088 H -0.442861 -3.486570 -1.039952 H -0.356046 -2.702716 0.069701 Water-30water-NPT-pos-1_01403 FINAL SINGLE POINT ENERGY -76.371024865792 Magnitude (Debye) : 2.04450 O -0.061169 -3.539895 -0.174175 H -0.430503 -3.495407 -1.020984 H -0.364111 -2.681657 0.065771 Water-30water-NPT-pos-1_01404 FINAL SINGLE POINT ENERGY -76.372337535268 Magnitude (Debye) : 2.04003 O -0.062973 -3.537188 -0.170376 H -0.424456 -3.512376 -1.023469 H -0.372937 -2.649165 0.073930 Water-30water-NPT-pos-1_01405 FINAL SINGLE POINT ENERGY -76.373244946471 Magnitude (Debye) : 2.02851 O -0.064754 -3.533805 -0.165475 H -0.424410 -3.536797 -1.045943 H -0.378458 -2.618372 0.089218 Water-30water-NPT-pos-1_01406 FINAL SINGLE POINT ENERGY -76.372330279055 Magnitude (Debye) : 2.00320 O -0.066941 -3.529227 -0.159977 H -0.425843 -3.567252 -1.075701 H -0.378039 -2.599440 0.106911 Water-30water-NPT-pos-1_01407 FINAL SINGLE POINT ENERGY -76.371063554769 Magnitude (Debye) : 1.96114 O -0.069839 -3.523314 -0.154561 H -0.424114 -3.601259 -1.098527 H -0.371064 -2.597153 0.123561 Water-30water-NPT-pos-1_01408 FINAL SINGLE POINT ENERGY -76.371250571323 Magnitude (Debye) : 1.90346 O -0.073513 -3.516282 -0.149722 H -0.416727 -3.635762 -1.104881 H -0.358760 -2.610792 0.137330 Water-30water-NPT-pos-1_01409 FINAL SINGLE POINT ENERGY -76.372441858745 Magnitude (Debye) : 1.83390 O -0.077782 -3.508672 -0.145714 H -0.403458 -3.667851 -1.091134 H -0.344006 -2.634110 0.148265 Water-30water-NPT-pos-1_01410 FINAL SINGLE POINT ENERGY -76.372771808693 Magnitude (Debye) : 1.75832 O -0.082265 -3.501285 -0.142564 H -0.386041 -3.695482 -1.059522 H -0.331021 -2.655756 0.158496 Water-30water-NPT-pos-1_01411 FINAL SINGLE POINT ENERGY -76.371651393046 Magnitude (Debye) : 1.68639 O -0.086464 -3.494918 -0.139992 H -0.368058 -3.718272 -1.018458 H -0.324131 -2.662935 0.171326 Water-30water-NPT-pos-1_01412 FINAL SINGLE POINT ENERGY -76.369789356320 Magnitude (Debye) : 1.63145 O -0.089925 -3.489797 -0.137221 H -0.354710 -3.738176 -0.982146 H -0.325335 -2.649945 0.188118 Water-30water-NPT-pos-1_01413 FINAL SINGLE POINT ENERGY -76.368382376292 Magnitude (Debye) : 1.60254 O -0.092418 -3.485336 -0.133160 H -0.351136 -3.758557 -0.965246 H -0.333182 -2.623143 0.205834 Water-30water-NPT-pos-1_01414 FINAL SINGLE POINT ENERGY -76.367846094755 Magnitude (Debye) : 1.59744 O -0.094027 -3.480768 -0.127261 H -0.358974 -3.780237 -0.971311 H -0.344704 -2.594627 0.219074 Water-30water-NPT-pos-1_01415 FINAL SINGLE POINT ENERGY -76.366634475885 Magnitude (Debye) : 1.61007 O -0.095081 -3.475759 -0.119946 H -0.375310 -3.799202 -0.989343 H -0.357500 -2.574245 0.223413 Water-30water-NPT-pos-1_01416 FINAL SINGLE POINT ENERGY -76.365456321617 Magnitude (Debye) : 1.63669 O -0.095932 -3.470367 -0.112038 H -0.395702 -3.809856 -1.004403 H -0.370321 -2.566847 0.216827 Water-30water-NPT-pos-1_01417 FINAL SINGLE POINT ENERGY -76.366384737738 Magnitude (Debye) : 1.67442 O -0.096802 -3.464821 -0.104229 H -0.416599 -3.808436 -1.006021 H -0.383023 -2.572324 0.199763 Water-30water-NPT-pos-1_01418 FINAL SINGLE POINT ENERGY -76.369573628011 Magnitude (Debye) : 1.71980 O -0.097750 -3.459458 -0.096964 H -0.435903 -3.793944 -0.989844 H -0.396588 -2.585959 0.174824 Water-30water-NPT-pos-1_01419 FINAL SINGLE POINT ENERGY -76.373210127930 Magnitude (Debye) : 1.77038 O -0.098669 -3.454680 -0.090421 H -0.453055 -3.768127 -0.957349 H -0.413096 -2.599239 0.146160 Water-30water-NPT-pos-1_01420 FINAL SINGLE POINT ENERGY -76.375228673453 Magnitude (Debye) : 1.82698 O -0.099310 -3.450768 -0.084415 H -0.469484 -3.735449 -0.915985 H -0.434864 -2.602960 0.118169 Water-30water-NPT-pos-1_01421 FINAL SINGLE POINT ENERGY -76.374942684582 Magnitude (Debye) : 1.89213 O -0.099379 -3.447570 -0.078319 H -0.489155 -3.702585 -0.878723 H -0.462332 -2.593054 0.093779 Water-30water-NPT-pos-1_01422 FINAL SINGLE POINT ENERGY -76.373993568177 Magnitude (Debye) : 1.96420 O -0.098739 -3.444456 -0.071357 H -0.517096 -3.676071 -0.858860 H -0.492506 -2.573680 0.073996 Water-30water-NPT-pos-1_01423 FINAL SINGLE POINT ENERGY -76.373265068702 Magnitude (Debye) : 2.03481 O -0.097640 -3.440774 -0.063342 H -0.554281 -3.658716 -0.859525 H -0.520270 -2.553400 0.059027 Water-30water-NPT-pos-1_01424 FINAL SINGLE POINT ENERGY -76.371171147338 Magnitude (Debye) : 2.09263 O -0.096742 -3.436186 -0.054908 H -0.594967 -3.649265 -0.870981 H -0.540878 -2.539725 0.049213 Water-30water-NPT-pos-1_01425 FINAL SINGLE POINT ENERGY -76.368392930446 Magnitude (Debye) : 2.12876 O -0.096743 -3.430617 -0.046914 H -0.631021 -3.645401 -0.880162 H -0.551405 -2.536591 0.045155 Water-30water-NPT-pos-1_01426 FINAL SINGLE POINT ENERGY -76.367260256305 Magnitude (Debye) : 2.13880 O -0.098079 -3.424182 -0.039984 H -0.656227 -3.645514 -0.877954 H -0.551199 -2.543860 0.047561 Water-30water-NPT-pos-1_01427 FINAL SINGLE POINT ENERGY -76.368552544384 Magnitude (Debye) : 2.12212 O -0.100838 -3.417181 -0.034412 H -0.667431 -3.648808 -0.860454 H -0.542000 -2.557299 0.057150 Water-30water-NPT-pos-1_01428 FINAL SINGLE POINT ENERGY -76.371165957933 Magnitude (Debye) : 2.08130 O -0.104767 -3.410097 -0.030200 H -0.664577 -3.655144 -0.828463 H -0.527737 -2.569009 0.074641 Water-30water-NPT-pos-1_01429 FINAL SINGLE POINT ENERGY -76.373594384254 Magnitude (Debye) : 2.02278 O -0.109339 -3.403437 -0.027044 H -0.651041 -3.665203 -0.787418 H -0.513242 -2.569814 0.100641 Water-30water-NPT-pos-1_01430 FINAL SINGLE POINT ENERGY -76.374670574652 Magnitude (Debye) : 1.95657 O -0.113900 -3.397377 -0.024293 H -0.634053 -3.680946 -0.747500 H -0.501492 -2.554795 0.134994 Water-30water-NPT-pos-1_01431 FINAL SINGLE POINT ENERGY -76.374519017947 Magnitude (Debye) : 1.89226 O -0.117893 -3.391502 -0.021033 H -0.623149 -3.705389 -0.721133 H -0.491734 -2.527814 0.175709 Water-30water-NPT-pos-1_01432 FINAL SINGLE POINT ENERGY -76.374149877757 Magnitude (Debye) : 1.83292 O -0.121120 -3.385149 -0.016605 H -0.624191 -3.739706 -0.714766 H -0.481198 -2.498804 0.218843 Water-30water-NPT-pos-1_01433 FINAL SINGLE POINT ENERGY -76.372173698148 Magnitude (Debye) : 1.77605 O -0.123883 -3.378019 -0.011099 H -0.634378 -3.779483 -0.722429 H -0.467943 -2.477365 0.259800 Water-30water-NPT-pos-1_01434 FINAL SINGLE POINT ENERGY -76.368321844517 Magnitude (Debye) : 1.72043 O -0.126663 -3.370287 -0.005061 H -0.646306 -3.816401 -0.731776 H -0.451866 -2.469143 0.294769 Water-30water-NPT-pos-1_01435 FINAL SINGLE POINT ENERGY -76.365100846092 Magnitude (Debye) : 1.66816 O -0.129756 -3.362357 0.000993 H -0.653968 -3.842886 -0.732728 H -0.434453 -2.475097 0.321588 Water-30water-NPT-pos-1_01436 FINAL SINGLE POINT ENERGY -76.364316060815 Magnitude (Debye) : 1.62208 O -0.133189 -3.354721 0.006727 H -0.654459 -3.854337 -0.720083 H -0.418366 -2.491603 0.340163 Water-30water-NPT-pos-1_01437 FINAL SINGLE POINT ENERGY -76.365546999058 Magnitude (Debye) : 1.58451 O -0.136756 -3.347921 0.011952 H -0.647694 -3.849476 -0.693208 H -0.407098 -2.510853 0.352624 Water-30water-NPT-pos-1_01438 FINAL SINGLE POINT ENERGY -76.367220709929 Magnitude (Debye) : 1.56005 O -0.140060 -3.342406 0.016675 H -0.636454 -3.830622 -0.655987 H -0.404246 -2.522871 0.362720 Water-30water-NPT-pos-1_01439 FINAL SINGLE POINT ENERGY -76.367619562671 Magnitude (Debye) : 1.55856 O -0.142562 -3.338185 0.021279 H -0.627186 -3.804369 -0.617542 H -0.411963 -2.520668 0.373594 Water-30water-NPT-pos-1_01440 FINAL SINGLE POINT ENERGY -76.367260136825 Magnitude (Debye) : 1.58804 O -0.143686 -3.334567 0.026627 H -0.629849 -3.780887 -0.591377 H -0.429510 -2.505398 0.385203 Water-30water-NPT-pos-1_01441 FINAL SINGLE POINT ENERGY -76.369331032655 Magnitude (Debye) : 1.64394 O -0.143143 -3.330631 0.033538 H -0.652245 -3.767674 -0.587365 H -0.453745 -2.484896 0.394572 Water-30water-NPT-pos-1_01442 FINAL SINGLE POINT ENERGY -76.371645171331 Magnitude (Debye) : 1.71470 O -0.141373 -3.326059 0.041953 H -0.691231 -3.761879 -0.601192 H -0.480972 -2.467780 0.398344 Water-30water-NPT-pos-1_01443 FINAL SINGLE POINT ENERGY -76.371090176400 Magnitude (Debye) : 1.79001 O -0.139309 -3.321076 0.051123 H -0.735232 -3.754584 -0.619168 H -0.508105 -2.459738 0.394612 Water-30water-NPT-pos-1_01444 FINAL SINGLE POINT ENERGY -76.369679424903 Magnitude (Debye) : 1.86171 O -0.137794 -3.315982 0.060294 H -0.773147 -3.739127 -0.629492 H -0.533013 -2.462675 0.383402 Water-30water-NPT-pos-1_01445 FINAL SINGLE POINT ENERGY -76.370006007007 Magnitude (Debye) : 1.92373 O -0.137352 -3.311020 0.068948 H -0.797821 -3.713199 -0.625826 H -0.554714 -2.474832 0.366512 Water-30water-NPT-pos-1_01446 FINAL SINGLE POINT ENERGY -76.372189522430 Magnitude (Debye) : 1.97233 O -0.138165 -3.306416 0.076790 H -0.806056 -3.677949 -0.606736 H -0.573573 -2.491138 0.347126 Water-30water-NPT-pos-1_01447 FINAL SINGLE POINT ENERGY -76.374197270562 Magnitude (Debye) : 2.00675 O -0.140090 -3.302360 0.083767 H -0.798665 -3.637283 -0.575285 H -0.591050 -2.504358 0.329164 Water-30water-NPT-pos-1_01448 FINAL SINGLE POINT ENERGY -76.373395082141 Magnitude (Debye) : 2.03023 O -0.142664 -3.298859 0.090175 H -0.781541 -3.597671 -0.539669 H -0.608468 -2.507836 0.316189 Water-30water-NPT-pos-1_01449 FINAL SINGLE POINT ENERGY -76.369979549256 Magnitude (Debye) : 2.04876 O -0.145187 -3.295568 0.096735 H -0.766316 -3.567544 -0.513342 H -0.625199 -2.499010 0.310252 Water-30water-NPT-pos-1_01450 FINAL SINGLE POINT ENERGY -76.369183867536 Magnitude (Debye) : 2.06623 O -0.147069 -3.291920 0.104284 H -0.765324 -3.554060 -0.509657 H -0.638200 -2.480645 0.311471 Water-30water-NPT-pos-1_01451 FINAL SINGLE POINT ENERGY -76.371566345597 Magnitude (Debye) : 2.07895 O -0.148490 -3.287574 0.112980 H -0.779509 -3.557715 -0.529843 H -0.643646 -2.458597 0.318541 Water-30water-NPT-pos-1_01452 FINAL SINGLE POINT ENERGY -76.372010670865 Magnitude (Debye) : 2.07818 O -0.150354 -3.282591 0.122147 H -0.797234 -3.572396 -0.561498 H -0.638866 -2.438611 0.329581 Water-30water-NPT-pos-1_01453 FINAL SINGLE POINT ENERGY -76.370444859686 Magnitude (Debye) : 2.05757 O -0.153477 -3.277212 0.130974 H -0.806208 -3.590721 -0.590289 H -0.623214 -2.424292 0.342824 Water-30water-NPT-pos-1_01454 FINAL SINGLE POINT ENERGY -76.369851751463 Magnitude (Debye) : 2.01555 O -0.158213 -3.271731 0.138915 H -0.799575 -3.607012 -0.606641 H -0.598067 -2.416330 0.357004 Water-30water-NPT-pos-1_01455 FINAL SINGLE POINT ENERGY -76.371540527982 Magnitude (Debye) : 1.95399 O -0.164482 -3.266484 0.145716 H -0.775720 -3.617694 -0.606252 H -0.566455 -2.412430 0.371530 Water-30water-NPT-pos-1_01456 FINAL SINGLE POINT ENERGY -76.374295234136 Magnitude (Debye) : 1.87742 O -0.171887 -3.261816 0.151393 H -0.737279 -3.621324 -0.589705 H -0.532301 -2.407995 0.386416 Water-30water-NPT-pos-1_01457 FINAL SINGLE POINT ENERGY -76.375099345994 Magnitude (Debye) : 1.79450 O -0.179794 -3.257932 0.156307 H -0.691039 -3.619160 -0.563169 H -0.499159 -2.398167 0.401832 Water-30water-NPT-pos-1_01458 FINAL SINGLE POINT ENERGY -76.371999456596 Magnitude (Debye) : 1.71886 O -0.187407 -3.254664 0.161294 H -0.647976 -3.616071 -0.539602 H -0.468953 -2.380874 0.417316 Water-30water-NPT-pos-1_01459 FINAL SINGLE POINT ENERGY -76.368944508238 Magnitude (Debye) : 1.66312 O -0.193978 -3.251458 0.167491 H -0.620057 -3.619207 -0.535577 H -0.441843 -2.358373 0.431237 Water-30water-NPT-pos-1_01460 FINAL SINGLE POINT ENERGY -76.369292834964 Magnitude (Debye) : 1.63120 O -0.199291 -3.247916 0.175458 H -0.611396 -3.630775 -0.557626 H -0.417350 -2.335546 0.441173 Water-30water-NPT-pos-1_01461 FINAL SINGLE POINT ENERGY -76.368646706524 Magnitude (Debye) : 1.62173 O -0.203792 -3.244233 0.184604 H -0.615265 -3.643587 -0.594148 H -0.395337 -2.316942 0.444812 Water-30water-NPT-pos-1_01462 FINAL SINGLE POINT ENERGY -76.366055580525 Magnitude (Debye) : 1.63144 O -0.208043 -3.240852 0.193930 H -0.622712 -3.648071 -0.627995 H -0.376123 -2.305035 0.440718 Water-30water-NPT-pos-1_01463 FINAL SINGLE POINT ENERGY -76.364902843416 Magnitude (Debye) : 1.65567 O -0.212390 -3.238116 0.202697 H -0.628030 -3.638246 -0.647235 H -0.360241 -2.299814 0.428633 Water-30water-NPT-pos-1_01464 FINAL SINGLE POINT ENERGY -76.367164183400 Magnitude (Debye) : 1.69017 O -0.216971 -3.236225 0.210515 H -0.628836 -3.612349 -0.646635 H -0.348196 -2.299015 0.409410 Water-30water-NPT-pos-1_01465 FINAL SINGLE POINT ENERGY -76.371693889661 Magnitude (Debye) : 1.73286 O -0.221771 -3.235242 0.217332 H -0.625371 -3.572131 -0.626954 H -0.340274 -2.298905 0.384711 Water-30water-NPT-pos-1_01466 FINAL SINGLE POINT ENERGY -76.374902184776 Magnitude (Debye) : 1.78449 O -0.226616 -3.235043 0.223481 H -0.620655 -3.522548 -0.595396 H -0.336333 -2.295803 0.356589 Water-30water-NPT-pos-1_01467 FINAL SINGLE POINT ENERGY -76.374346531752 Magnitude (Debye) : 1.84692 O -0.231156 -3.235243 0.229753 H -0.621036 -3.471278 -0.566431 H -0.335670 -2.287921 0.327153 Water-30water-NPT-pos-1_01468 FINAL SINGLE POINT ENERGY -76.373369027573 Magnitude (Debye) : 1.91963 O -0.234973 -3.235315 0.237105 H -0.634383 -3.426003 -0.557213 H -0.337108 -2.276252 0.298447 Water-30water-NPT-pos-1_01469 FINAL SINGLE POINT ENERGY -76.374236031897 Magnitude (Debye) : 1.99672 O -0.237997 -3.234915 0.245742 H -0.663156 -3.389775 -0.572853 H -0.339302 -2.263783 0.272414 Water-30water-NPT-pos-1_01470 FINAL SINGLE POINT ENERGY -76.372920962087 Magnitude (Debye) : 2.06698 O -0.240717 -3.233928 0.254734 H -0.700913 -3.361292 -0.600346 H -0.341034 -2.253911 0.250832 Water-30water-NPT-pos-1_01471 FINAL SINGLE POINT ENERGY -76.369079830143 Magnitude (Debye) : 2.11939 O -0.243769 -3.232280 0.262887 H -0.738643 -3.339181 -0.622346 H -0.341383 -2.249086 0.235230 Water-30water-NPT-pos-1_01472 FINAL SINGLE POINT ENERGY -76.366124361970 Magnitude (Debye) : 2.14766 O -0.247602 -3.229917 0.269395 H -0.769956 -3.323310 -0.627372 H -0.339783 -2.249969 0.226759 Water-30water-NPT-pos-1_01473 FINAL SINGLE POINT ENERGY -76.366305545995 Magnitude (Debye) : 2.14988 O -0.252432 -3.226863 0.273911 H -0.791800 -3.314166 -0.610787 H -0.336003 -2.255092 0.226066 Water-30water-NPT-pos-1_01474 FINAL SINGLE POINT ENERGY -76.369225910853 Magnitude (Debye) : 2.12705 O -0.258265 -3.223254 0.276480 H -0.804092 -3.312333 -0.573626 H -0.330068 -2.261094 0.233244 Water-30water-NPT-pos-1_01475 FINAL SINGLE POINT ENERGY -76.372322796047 Magnitude (Debye) : 2.08322 O -0.264885 -3.219281 0.277528 H -0.810045 -3.318379 -0.522404 H -0.322170 -2.263816 0.247874 Water-30water-NPT-pos-1_01476 FINAL SINGLE POINT ENERGY -76.373115811766 Magnitude (Debye) : 2.02674 O -0.271795 -3.215079 0.277883 H -0.817119 -3.333041 -0.469468 H -0.312617 -2.260272 0.269088 Water-30water-NPT-pos-1_01477 FINAL SINGLE POINT ENERGY -76.373155875673 Magnitude (Debye) : 1.96854 O -0.278269 -3.210592 0.278603 H -0.836075 -3.357349 -0.430273 H -0.301919 -2.250568 0.295554 Water-30water-NPT-pos-1_01478 FINAL SINGLE POINT ENERGY -76.375099039649 Magnitude (Debye) : 1.91548 O -0.283810 -3.205640 0.280316 H -0.873594 -3.391249 -0.412888 H -0.291018 -2.238018 0.325383 Water-30water-NPT-pos-1_01479 FINAL SINGLE POINT ENERGY -76.375398219587 Magnitude (Debye) : 1.86741 O -0.288644 -3.200193 0.282694 H -0.924260 -3.430956 -0.409843 H -0.281363 -2.227200 0.356240 Water-30water-NPT-pos-1_01480 FINAL SINGLE POINT ENERGY -76.371892294995 Magnitude (Debye) : 1.82228 O -0.293424 -3.194462 0.284986 H -0.975742 -3.469743 -0.407113 H -0.274634 -2.221668 0.385823 Water-30water-NPT-pos-1_01481 FINAL SINGLE POINT ENERGY -76.367626810548 Magnitude (Debye) : 1.77974 O -0.298685 -3.188772 0.286654 H -1.017748 -3.501275 -0.394621 H -0.272338 -2.222680 0.412332 Water-30water-NPT-pos-1_01482 FINAL SINGLE POINT ENERGY -76.365906500303 Magnitude (Debye) : 1.74093 O -0.304701 -3.183460 0.287469 H -1.044657 -3.521284 -0.368042 H -0.275537 -2.228945 0.434725 Water-30water-NPT-pos-1_01483 FINAL SINGLE POINT ENERGY -76.367596453664 Magnitude (Debye) : 1.70782 O -0.311510 -3.178826 0.287438 H -1.055084 -3.527797 -0.327421 H -0.284769 -2.237138 0.452757 Water-30water-NPT-pos-1_01484 FINAL SINGLE POINT ENERGY -76.370882082433 Magnitude (Debye) : 1.68439 O -0.318910 -3.175053 0.286761 H -1.051882 -3.521408 -0.276365 H -0.300098 -2.243166 0.466830 Water-30water-NPT-pos-1_01485 FINAL SINGLE POINT ENERGY -76.372211980158 Magnitude (Debye) : 1.67780 O -0.326367 -3.172061 0.285878 H -1.043488 -3.506028 -0.222340 H -0.321226 -2.244024 0.477631 Water-30water-NPT-pos-1_01486 FINAL SINGLE POINT ENERGY -76.370832830277 Magnitude (Debye) : 1.69510 O -0.332956 -3.169402 0.285470 H -1.044905 -3.489173 -0.176436 H -0.347574 -2.239264 0.485689 Water-30water-NPT-pos-1_01487 FINAL SINGLE POINT ENERGY -76.371852030715 Magnitude (Debye) : 1.73723 O -0.337747 -3.166473 0.286144 H -1.071471 -3.478524 -0.148180 H -0.378361 -2.230914 0.491137 Water-30water-NPT-pos-1_01488 FINAL SINGLE POINT ENERGY -76.374886101436 Magnitude (Debye) : 1.79819 O -0.340782 -3.163054 0.287840 H -1.123261 -3.474695 -0.136356 H -0.412697 -2.222046 0.493822 Water-30water-NPT-pos-1_01489 FINAL SINGLE POINT ENERGY -76.374488697437 Magnitude (Debye) : 1.86731 O -0.343138 -3.159354 0.289947 H -1.184075 -3.471811 -0.131099 H -0.449506 -2.215416 0.493624 Water-30water-NPT-pos-1_01490 FINAL SINGLE POINT ENERGY -76.371434723925 Magnitude (Debye) : 1.93327 O -0.345977 -3.155601 0.291905 H -1.236656 -3.464609 -0.123632 H -0.487392 -2.212740 0.490679 Water-30water-NPT-pos-1_01491 FINAL SINGLE POINT ENERGY -76.369394986474 Magnitude (Debye) : 1.98804 O -0.350068 -3.151900 0.293408 H -1.270128 -3.451037 -0.109478 H -0.524695 -2.214342 0.485417 Water-30water-NPT-pos-1_01492 FINAL SINGLE POINT ENERGY -76.370138822632 Magnitude (Debye) : 2.02720 O -0.355778 -3.148267 0.294352 H -1.279980 -3.431694 -0.087593 H -0.559704 -2.219080 0.478532 Water-30water-NPT-pos-1_01493 FINAL SINGLE POINT ENERGY -76.372584246200 Magnitude (Debye) : 2.04907 O -0.363102 -3.144660 0.294789 H -1.267410 -3.409179 -0.059479 H -0.590872 -2.224628 0.470910 Water-30water-NPT-pos-1_01494 FINAL SINGLE POINT ENERGY -76.373421737087 Magnitude (Debye) : 2.05505 O -0.371611 -3.140958 0.294928 H -1.240203 -3.388037 -0.029135 H -0.616866 -2.228153 0.463480 Water-30water-NPT-pos-1_01495 FINAL SINGLE POINT ENERGY -76.370665969200 Magnitude (Debye) : 2.05074 O -0.380351 -3.136897 0.295160 H -1.214216 -3.374874 -0.003213 H -0.636567 -2.227265 0.457004 Water-30water-NPT-pos-1_01496 FINAL SINGLE POINT ENERGY -76.369137950677 Magnitude (Debye) : 2.04414 O -0.388086 -3.132101 0.295953 H -1.209591 -3.376939 0.010846 H -0.649168 -2.220932 0.451833 Water-30water-NPT-pos-1_01497 FINAL SINGLE POINT ENERGY -76.372442877575 Magnitude (Debye) : 2.03854 O -0.394312 -3.126364 0.297484 H -1.234175 -3.397079 0.010742 H -0.654427 -2.209892 0.447794 Water-30water-NPT-pos-1_01498 FINAL SINGLE POINT ENERGY -76.374393986456 Magnitude (Debye) : 2.02890 O -0.399856 -3.119887 0.299456 H -1.273868 -3.430176 0.002120 H -0.652840 -2.196215 0.444290 Water-30water-NPT-pos-1_01499 FINAL SINGLE POINT ENERGY -76.372518667575 Magnitude (Debye) : 2.00817 O -0.405889 -3.113075 0.301445 H -1.308468 -3.467444 -0.007252 H -0.645522 -2.182285 0.440584 Water-30water-NPT-pos-1_01500 FINAL SINGLE POINT ENERGY -76.370196328497 Magnitude (Debye) : 1.97257 O -0.413129 -3.106288 0.303164 H -1.324578 -3.501239 -0.011950 H -0.633960 -2.169890 0.436016 Water-30water-NPT-pos-1_01501 FINAL SINGLE POINT ENERGY -76.370343439211 Magnitude (Debye) : 1.92177 O -0.421795 -3.099778 0.304486 H -1.316741 -3.526444 -0.009348 H -0.619817 -2.159769 0.430098 Water-30water-NPT-pos-1_01502 FINAL SINGLE POINT ENERGY -76.372904448550 Magnitude (Debye) : 1.85792 O -0.431702 -3.093684 0.305416 H -1.285932 -3.540679 0.000802 H -0.604781 -2.151635 0.422499 Water-30water-NPT-pos-1_01503 FINAL SINGLE POINT ENERGY -76.374696477520 Magnitude (Debye) : 1.78641 O -0.442286 -3.087974 0.306104 H -1.239496 -3.545081 0.016286 H -0.590410 -2.144575 0.413007 Water-30water-NPT-pos-1_01504 FINAL SINGLE POINT ENERGY -76.372061337457 Magnitude (Debye) : 1.71730 O -0.452527 -3.082319 0.306879 H -1.192417 -3.545940 0.031873 H -0.578005 -2.137622 0.401475 Water-30water-NPT-pos-1_01505 FINAL SINGLE POINT ENERGY -76.368163406579 Magnitude (Debye) : 1.66236 O -0.461079 -3.076065 0.308217 H -1.165283 -3.554691 0.039972 H -0.568596 -2.130113 0.387798 Water-30water-NPT-pos-1_01506 FINAL SINGLE POINT ENERGY -76.369180430467 Magnitude (Debye) : 1.62924 O -0.467143 -3.068779 0.310410 H -1.169895 -3.579066 0.035998 H -0.563162 -2.121615 0.371875 Water-30water-NPT-pos-1_01507 FINAL SINGLE POINT ENERGY -76.370186656214 Magnitude (Debye) : 1.62043 O -0.471289 -3.060939 0.313226 H -1.195993 -3.611889 0.023745 H -0.562777 -2.111785 0.353547 Water-30water-NPT-pos-1_01508 FINAL SINGLE POINT ENERGY -76.367893651843 Magnitude (Debye) : 1.63177 O -0.474632 -3.053437 0.316212 H -1.224598 -3.638699 0.010544 H -0.568313 -2.100780 0.332600 Water-30water-NPT-pos-1_01509 FINAL SINGLE POINT ENERGY -76.365923963419 Magnitude (Debye) : 1.65506 O -0.477964 -3.046839 0.319044 H -1.242273 -3.648912 0.001598 H -0.580076 -2.089756 0.308891 Water-30water-NPT-pos-1_01510 FINAL SINGLE POINT ENERGY -76.367281919812 Magnitude (Debye) : 1.68449 O -0.481654 -3.041261 0.321571 H -1.242984 -3.638080 -0.000879 H -0.597679 -2.080741 0.282500 Water-30water-NPT-pos-1_01511 FINAL SINGLE POINT ENERGY -76.371238568250 Magnitude (Debye) : 1.71833 O -0.485726 -3.036463 0.323783 H -1.226988 -3.607305 0.002816 H -0.620115 -2.075847 0.253834 Water-30water-NPT-pos-1_01512 FINAL SINGLE POINT ENERGY -76.373741824599 Magnitude (Debye) : 1.75741 O -0.489834 -3.031911 0.325825 H -1.201227 -3.563453 0.009664 H -0.645880 -2.076361 0.223639 Water-30water-NPT-pos-1_01513 FINAL SINGLE POINT ENERGY -76.372075152348 Magnitude (Debye) : 1.80377 O -0.493181 -3.026802 0.328044 H -1.180440 -3.519630 0.013221 H -0.673165 -2.082078 0.192902 Water-30water-NPT-pos-1_01514 FINAL SINGLE POINT ENERGY -76.371635517885 Magnitude (Debye) : 1.85968 O -0.494772 -3.020324 0.330891 H -1.182517 -3.490936 0.005345 H -0.700194 -2.091060 0.162615 Water-30water-NPT-pos-1_01515 FINAL SINGLE POINT ENERGY -76.374917831575 Magnitude (Debye) : 1.92474 O -0.494445 -3.012405 0.334447 H -1.211461 -3.481823 -0.016076 H -0.725628 -2.100084 0.133526 Water-30water-NPT-pos-1_01516 FINAL SINGLE POINT ENERGY -76.375202276443 Magnitude (Debye) : 1.99088 O -0.493249 -3.003811 0.338204 H -1.251341 -3.482973 -0.043671 H -0.748579 -2.106017 0.106139 Water-30water-NPT-pos-1_01517 FINAL SINGLE POINT ENERGY -76.372003357182 Magnitude (Debye) : 2.04629 O -0.492405 -2.995296 0.341529 H -1.283482 -3.483617 -0.068321 H -0.768165 -2.107319 0.081045 Water-30water-NPT-pos-1_01518 FINAL SINGLE POINT ENERGY -76.369416806893 Magnitude (Debye) : 2.08266 O -0.492696 -2.987190 0.343972 H -1.296645 -3.477820 -0.084170 H -0.783171 -2.104459 0.059209 Water-30water-NPT-pos-1_01519 FINAL SINGLE POINT ENERGY -76.369726459221 Magnitude (Debye) : 2.09630 O -0.494459 -2.979472 0.345291 H -1.287068 -3.464101 -0.088804 H -0.792214 -2.099033 0.041835 Water-30water-NPT-pos-1_01520 FINAL SINGLE POINT ENERGY -76.372006489853 Magnitude (Debye) : 2.08676 O -0.497642 -2.971908 0.345456 H -1.257203 -3.444522 -0.082809 H -0.794155 -2.092527 0.029994 Water-30water-NPT-pos-1_01521 FINAL SINGLE POINT ENERGY -76.372935318228 Magnitude (Debye) : 2.05713 O -0.501755 -2.964102 0.344695 H -1.215875 -3.424849 -0.070259 H -0.788488 -2.085500 0.024262 Water-30water-NPT-pos-1_01522 FINAL SINGLE POINT ENERGY -76.371218309213 Magnitude (Debye) : 2.01531 O -0.505848 -2.955498 0.343541 H -1.178437 -3.414945 -0.059363 H -0.775566 -2.077403 0.024517 Water-30water-NPT-pos-1_01523 FINAL SINGLE POINT ENERGY -76.371854653789 Magnitude (Debye) : 1.97142 O -0.508865 -2.945565 0.342647 H -1.160872 -3.425348 -0.059501 H -0.756677 -2.066879 0.029886 Water-30water-NPT-pos-1_01524 FINAL SINGLE POINT ENERGY -76.375419793608 Magnitude (Debye) : 1.93068 O -0.510563 -2.934379 0.342222 H -1.165330 -3.456901 -0.072413 H -0.733889 -2.052386 0.038884 Water-30water-NPT-pos-1_01525 FINAL SINGLE POINT ENERGY -76.375525011149 Magnitude (Debye) : 1.89142 O -0.511645 -2.922767 0.341881 H -1.178528 -3.497571 -0.090358 H -0.709587 -2.033034 0.049798 Water-30water-NPT-pos-1_01526 FINAL SINGLE POINT ENERGY -76.372035571902 Magnitude (Debye) : 1.84979 O -0.512883 -2.911603 0.341162 H -1.186456 -3.532907 -0.104778 H -0.685837 -2.009466 0.061275 Water-30water-NPT-pos-1_01527 FINAL SINGLE POINT ENERGY -76.368959393978 Magnitude (Debye) : 1.80367 O -0.514690 -2.901361 0.339793 H -1.181464 -3.552987 -0.110891 H -0.664059 -1.984187 0.072655 Water-30water-NPT-pos-1_01528 FINAL SINGLE POINT ENERGY -76.368692317153 Magnitude (Debye) : 1.75396 O -0.517152 -2.892105 0.337696 H -1.161657 -3.553193 -0.107503 H -0.645140 -1.960822 0.083802 Water-30water-NPT-pos-1_01529 FINAL SINGLE POINT ENERGY -76.370481396903 Magnitude (Debye) : 1.70466 O -0.520080 -2.883585 0.334978 H -1.129662 -3.533945 -0.096385 H -0.629680 -1.942706 0.094709 Water-30water-NPT-pos-1_01530 FINAL SINGLE POINT ENERGY -76.370920600550 Magnitude (Debye) : 1.66251 O -0.523001 -2.875283 0.331968 H -1.092752 -3.501491 -0.082604 H -0.618122 -1.931658 0.105207 Water-30water-NPT-pos-1_01531 FINAL SINGLE POINT ENERGY -76.368227072074 Magnitude (Debye) : 1.63518 O -0.525127 -2.866420 0.329265 H -1.063358 -3.468914 -0.075179 H -0.610773 -1.927259 0.114866 Water-30water-NPT-pos-1_01532 FINAL SINGLE POINT ENERGY -76.367670599118 Magnitude (Debye) : 1.62858 O -0.525607 -2.856255 0.327572 H -1.054974 -3.451574 -0.084454 H -0.607896 -1.926595 0.122927 Water-30water-NPT-pos-1_01533 FINAL SINGLE POINT ENERGY -76.370895042317 Magnitude (Debye) : 1.64656 O -0.524289 -2.844946 0.327113 H -1.069913 -3.452522 -0.112818 H -0.609900 -1.924744 0.128265 Water-30water-NPT-pos-1_01534 FINAL SINGLE POINT ENERGY -76.371719731028 Magnitude (Debye) : 1.68670 O -0.521896 -2.833638 0.327400 H -1.096409 -3.458794 -0.151520 H -0.617316 -1.916790 0.129756 Water-30water-NPT-pos-1_01535 FINAL SINGLE POINT ENERGY -76.369940246600 Magnitude (Debye) : 1.73852 O -0.519278 -2.823344 0.327759 H -1.120976 -3.455984 -0.189765 H -0.630337 -1.901037 0.127091 Water-30water-NPT-pos-1_01536 FINAL SINGLE POINT ENERGY -76.368927368653 Magnitude (Debye) : 1.79230 O -0.517018 -2.814367 0.327656 H -1.135131 -3.436093 -0.220366 H -0.648350 -1.880532 0.121251 Water-30water-NPT-pos-1_01537 FINAL SINGLE POINT ENERGY -76.370362173416 Magnitude (Debye) : 1.84341 O -0.515438 -2.806442 0.326743 H -1.135313 -3.397202 -0.240065 H -0.669881 -1.861098 0.114136 Water-30water-NPT-pos-1_01538 FINAL SINGLE POINT ENERGY -76.373368273823 Magnitude (Debye) : 1.88985 O -0.514629 -2.799033 0.324891 H -1.122089 -3.342177 -0.249172 H -0.692906 -1.848029 0.107861 Water-30water-NPT-pos-1_01539 FINAL SINGLE POINT ENERGY -76.374956536174 Magnitude (Debye) : 1.93071 O -0.514402 -2.791501 0.322254 H -1.100428 -3.278378 -0.252193 H -0.715284 -1.843931 0.104250 Water-30water-NPT-pos-1_01540 FINAL SINGLE POINT ENERGY -76.373228989208 Magnitude (Debye) : 1.96710 O -0.514247 -2.783200 0.319350 H -1.080222 -3.217243 -0.258821 H -0.735162 -1.847959 0.104629 Water-30water-NPT-pos-1_01541 FINAL SINGLE POINT ENERGY -76.371804828895 Magnitude (Debye) : 2.00239 O -0.513516 -2.773710 0.316892 H -1.072916 -3.170426 -0.281154 H -0.751414 -1.855911 0.109719 Water-30water-NPT-pos-1_01542 FINAL SINGLE POINT ENERGY -76.372910701051 Magnitude (Debye) : 2.03797 O -0.512043 -2.763268 0.315123 H -1.081332 -3.141672 -0.323250 H -0.763966 -1.861220 0.119601 Water-30water-NPT-pos-1_01543 FINAL SINGLE POINT ENERGY -76.372672769376 Magnitude (Debye) : 2.06880 O -0.510378 -2.752684 0.313471 H -1.096007 -3.125274 -0.375787 H -0.773603 -1.857362 0.133965 Water-30water-NPT-pos-1_01544 FINAL SINGLE POINT ENERGY -76.370515286441 Magnitude (Debye) : 2.08690 O -0.509230 -2.742662 0.311092 H -1.104923 -3.113502 -0.425343 H -0.781034 -1.841252 0.152653 Water-30water-NPT-pos-1_01545 FINAL SINGLE POINT ENERGY -76.368995968104 Magnitude (Debye) : 2.08658 O -0.509093 -2.733398 0.307363 H -1.100362 -3.101011 -0.462302 H -0.785963 -1.815219 0.175894 Water-30water-NPT-pos-1_01546 FINAL SINGLE POINT ENERGY -76.369696627569 Magnitude (Debye) : 2.06562 O -0.510209 -2.724666 0.301989 H -1.079450 -3.085029 -0.482230 H -0.787184 -1.785582 0.203871 Water-30water-NPT-pos-1_01547 FINAL SINGLE POINT ENERGY -76.372262467874 Magnitude (Debye) : 2.02487 O -0.512567 -2.716054 0.295025 H -1.043320 -3.064904 -0.485597 H -0.783453 -1.759336 0.236120 Water-30water-NPT-pos-1_01548 FINAL SINGLE POINT ENERGY -76.374375017082 Magnitude (Debye) : 1.96828 O -0.515879 -2.707131 0.286922 H -0.996897 -3.042215 -0.478316 H -0.774202 -1.741615 0.271365 Water-30water-NPT-pos-1_01549 FINAL SINGLE POINT ENERGY -76.373772770325 Magnitude (Debye) : 1.90310 O -0.519567 -2.697521 0.278575 H -0.948806 -3.021202 -0.472810 H -0.759800 -1.734557 0.307814 Water-30water-NPT-pos-1_01550 FINAL SINGLE POINT ENERGY -76.372833114138 Magnitude (Debye) : 1.83832 O -0.522931 -2.687003 0.271143 H -0.908827 -3.007619 -0.485537 H -0.741544 -1.736938 0.343624 Water-30water-NPT-pos-1_01551 FINAL SINGLE POINT ENERGY -76.374159069097 Magnitude (Debye) : 1.78193 O -0.525598 -2.675827 0.265262 H -0.880887 -3.003490 -0.524927 H -0.721508 -1.744134 0.377347 Water-30water-NPT-pos-1_01552 FINAL SINGLE POINT ENERGY -76.373601533658 Magnitude (Debye) : 1.73899 O -0.527735 -2.664864 0.260404 H -0.860026 -3.003192 -0.581545 H -0.702118 -1.749043 0.408152 Water-30water-NPT-pos-1_01553 FINAL SINGLE POINT ENERGY -76.369928945619 Magnitude (Debye) : 1.70970 O -0.529666 -2.655095 0.255509 H -0.839282 -2.998257 -0.638081 H -0.685294 -1.745169 0.435665 Water-30water-NPT-pos-1_01554 FINAL SINGLE POINT ENERGY -76.366619771330 Magnitude (Debye) : 1.69075 O -0.531607 -2.647004 0.249788 H -0.814714 -2.982627 -0.681213 H -0.671624 -1.730924 0.459184 Water-30water-NPT-pos-1_01555 FINAL SINGLE POINT ENERGY -76.366026095668 Magnitude (Debye) : 1.68089 O -0.533669 -2.640451 0.242940 H -0.785318 -2.953607 -0.704340 H -0.660427 -1.710827 0.477021 Water-30water-NPT-pos-1_01556 FINAL SINGLE POINT ENERGY -76.368084433643 Magnitude (Debye) : 1.68260 O -0.535874 -2.634935 0.235088 H -0.751900 -2.911312 -0.707048 H -0.650553 -1.692126 0.486958 Water-30water-NPT-pos-1_01557 FINAL SINGLE POINT ENERGY -76.370831317661 Magnitude (Debye) : 1.69902 O -0.538149 -2.629890 0.226721 H -0.716459 -2.858298 -0.695326 H -0.641022 -1.680759 0.487358 Water-30water-NPT-pos-1_01558 FINAL SINGLE POINT ENERGY -76.372005133141 Magnitude (Debye) : 1.73126 O -0.540346 -2.624874 0.218697 H -0.681788 -2.799140 -0.682497 H -0.631224 -1.679255 0.478014 Water-30water-NPT-pos-1_01559 FINAL SINGLE POINT ENERGY -76.372830789180 Magnitude (Debye) : 1.77893 O -0.542315 -2.619732 0.212049 H -0.650381 -2.738678 -0.686449 H -0.620962 -1.686008 0.460544 Water-30water-NPT-pos-1_01560 FINAL SINGLE POINT ENERGY -76.375150050203 Magnitude (Debye) : 1.84180 O -0.544025 -2.614762 0.207183 H -0.622498 -2.679083 -0.716800 H -0.610443 -1.695226 0.438264 Water-30water-NPT-pos-1_01561 FINAL SINGLE POINT ENERGY -76.375583995490 Magnitude (Debye) : 1.91564 O -0.545572 -2.610567 0.203238 H -0.596279 -2.620218 -0.763876 H -0.600100 -1.698491 0.415377 Water-30water-NPT-pos-1_01562 FINAL SINGLE POINT ENERGY -76.373035206185 Magnitude (Debye) : 1.99014 O -0.547036 -2.607526 0.198815 H -0.570217 -2.563014 -0.808812 H -0.590226 -1.689362 0.395451 Water-30water-NPT-pos-1_01563 FINAL SINGLE POINT ENERGY -76.370087056048 Magnitude (Debye) : 2.05480 O -0.548429 -2.605429 0.192901 H -0.544083 -2.510036 -0.837001 H -0.580770 -1.668531 0.380182 Water-30water-NPT-pos-1_01564 FINAL SINGLE POINT ENERGY -76.368537040780 Magnitude (Debye) : 2.10274 O -0.549716 -2.603583 0.185062 H -0.518436 -2.464283 -0.841553 H -0.571554 -1.643523 0.369708 Water-30water-NPT-pos-1_01565 FINAL SINGLE POINT ENERGY -76.368749848682 Magnitude (Debye) : 2.13013 O -0.550836 -2.601215 0.175334 H -0.493978 -2.428185 -0.822620 H -0.562570 -1.623473 0.363786 Water-30water-NPT-pos-1_01566 FINAL SINGLE POINT ENERGY -76.369415925239 Magnitude (Debye) : 2.13587 O -0.551734 -2.597810 0.164165 H -0.471005 -2.402852 -0.787303 H -0.554041 -1.614828 0.362523 Water-30water-NPT-pos-1_01567 FINAL SINGLE POINT ENERGY -76.368372740796 Magnitude (Debye) : 2.12261 O -0.552411 -2.593286 0.152459 H -0.448852 -2.387251 -0.750461 H -0.546335 -1.619851 0.366531 Water-30water-NPT-pos-1_01568 FINAL SINGLE POINT ENERGY -76.367203280269 Magnitude (Debye) : 2.09724 O -0.552964 -2.588031 0.141454 H -0.425436 -2.377935 -0.732712 H -0.539834 -1.636582 0.376877 Water-30water-NPT-pos-1_01569 FINAL SINGLE POINT ENERGY -76.370013634285 Magnitude (Debye) : 2.06741 O -0.553530 -2.582697 0.131961 H -0.398397 -2.371511 -0.748119 H -0.534797 -1.659367 0.394915 Water-30water-NPT-pos-1_01570 FINAL SINGLE POINT ENERGY -76.373583237821 Magnitude (Debye) : 2.03551 O -0.554093 -2.577828 0.123465 H -0.368209 -2.368321 -0.789555 H -0.531205 -1.680464 0.421887 Water-30water-NPT-pos-1_01571 FINAL SINGLE POINT ENERGY -76.373921169297 Magnitude (Debye) : 1.99863 O -0.554460 -2.573711 0.114665 H -0.338378 -2.370737 -0.836449 H -0.528757 -1.693685 0.458054 Water-30water-NPT-pos-1_01572 FINAL SINGLE POINT ENERGY -76.372492420855 Magnitude (Debye) : 1.95285 O -0.554423 -2.570311 0.104573 H -0.312612 -2.379705 -0.871000 H -0.527069 -1.698630 0.501364 Water-30water-NPT-pos-1_01573 FINAL SINGLE POINT ENERGY -76.371502228876 Magnitude (Debye) : 1.89672 O -0.553848 -2.567305 0.092886 H -0.293189 -2.394214 -0.883580 H -0.525841 -1.700878 0.546981 Water-30water-NPT-pos-1_01574 FINAL SINGLE POINT ENERGY -76.371679846741 Magnitude (Debye) : 1.83273 O -0.552711 -2.564322 0.079880 H -0.280588 -2.411964 -0.872439 H -0.524834 -1.707698 0.588748 Water-30water-NPT-pos-1_01575 FINAL SINGLE POINT ENERGY -76.371688887588 Magnitude (Debye) : 1.76661 O -0.551121 -2.561174 0.066274 H -0.273143 -2.429829 -0.843659 H -0.523788 -1.724139 0.621321 Water-30water-NPT-pos-1_01576 FINAL SINGLE POINT ENERGY -76.369475442837 Magnitude (Debye) : 1.70535 O -0.549375 -2.557962 0.053200 H -0.266384 -2.444110 -0.812096 H -0.522357 -1.751629 0.641531 Water-30water-NPT-pos-1_01577 FINAL SINGLE POINT ENERGY -76.367439606823 Magnitude (Debye) : 1.65521 O -0.547937 -2.555066 0.041990 H -0.253313 -2.451207 -0.798721 H -0.520076 -1.787817 0.649174 Water-30water-NPT-pos-1_01578 FINAL SINGLE POINT ENERGY -76.369167793815 Magnitude (Debye) : 1.62355 O -0.547156 -2.553038 0.033203 H -0.229061 -2.449373 -0.815727 H -0.516321 -1.826495 0.647623 Water-30water-NPT-pos-1_01579 FINAL SINGLE POINT ENERGY -76.369993925631 Magnitude (Debye) : 1.61828 O -0.546894 -2.552460 0.025748 H -0.196672 -2.439825 -0.852415 H -0.510254 -1.858232 0.643700 Water-30water-NPT-pos-1_01580 FINAL SINGLE POINT ENERGY -76.368351848793 Magnitude (Debye) : 1.63703 O -0.546730 -2.553765 0.017851 H -0.163749 -2.425195 -0.887773 H -0.500954 -1.874146 0.644797 Water-30water-NPT-pos-1_01581 FINAL SINGLE POINT ENERGY -76.367798508173 Magnitude (Debye) : 1.66946 O -0.546305 -2.556924 0.008428 H -0.136486 -2.407901 -0.906478 H -0.487912 -1.872254 0.653008 Water-30water-NPT-pos-1_01582 FINAL SINGLE POINT ENERGY -76.369102760346 Magnitude (Debye) : 1.70960 O -0.545395 -2.561367 -0.002578 H -0.117971 -2.389716 -0.902099 H -0.471551 -1.859177 0.662934 Water-30water-NPT-pos-1_01583 FINAL SINGLE POINT ENERGY -76.371108455762 Magnitude (Debye) : 1.75576 O -0.543917 -2.566346 -0.014567 H -0.108203 -2.371638 -0.876003 H -0.453156 -1.844746 0.666480 Water-30water-NPT-pos-1_01584 FINAL SINGLE POINT ENERGY -76.372187419286 Magnitude (Debye) : 1.80550 O -0.541973 -2.571300 -0.026616 H -0.103790 -2.353429 -0.836974 H -0.434361 -1.836853 0.657834 Water-30water-NPT-pos-1_01585 FINAL SINGLE POINT ENERGY -76.371831236772 Magnitude (Debye) : 1.85552 O -0.539907 -2.576044 -0.037627 H -0.097585 -2.332980 -0.800610 H -0.416708 -1.839623 0.635217 Water-30water-NPT-pos-1_01586 FINAL SINGLE POINT ENERGY -76.372882020774 Magnitude (Debye) : 1.90497 O -0.538165 -2.580767 -0.046715 H -0.081234 -2.307093 -0.783307 H -0.401346 -1.852967 0.601180 Water-30water-NPT-pos-1_01587 FINAL SINGLE POINT ENERGY -76.375002044180 Magnitude (Debye) : 1.95529 O -0.536848 -2.585797 -0.054021 H -0.052791 -2.275704 -0.789278 H -0.388702 -1.872191 0.562584 Water-30water-NPT-pos-1_01588 FINAL SINGLE POINT ENERGY -76.373852014228 Magnitude (Debye) : 2.00449 O -0.535538 -2.591389 -0.060822 H -0.019711 -2.244460 -0.807843 H -0.378204 -1.888539 0.529521 Water-30water-NPT-pos-1_01589 FINAL SINGLE POINT ENERGY -76.371163167856 Magnitude (Debye) : 2.04647 O -0.533697 -2.597682 -0.068520 H 0.008189 -2.220734 -0.825614 H -0.368803 -1.893222 0.511307 Water-30water-NPT-pos-1_01590 FINAL SINGLE POINT ENERGY -76.370516075890 Magnitude (Debye) : 2.07483 O -0.530911 -2.604463 -0.077775 H 0.024310 -2.209678 -0.834259 H -0.360595 -1.884598 0.510374 Water-30water-NPT-pos-1_01591 FINAL SINGLE POINT ENERGY -76.371389676773 Magnitude (Debye) : 2.08474 O -0.526910 -2.611100 -0.088380 H 0.026294 -2.213232 -0.831244 H -0.355483 -1.870120 0.520977 Water-30water-NPT-pos-1_01592 FINAL SINGLE POINT ENERGY -76.372091316479 Magnitude (Debye) : 2.07393 O -0.521644 -2.616943 -0.099616 H 0.015867 -2.230092 -0.819257 H -0.355737 -1.860075 0.534418 Water-30water-NPT-pos-1_01593 FINAL SINGLE POINT ENERGY -76.371503917792 Magnitude (Debye) : 2.04358 O -0.515392 -2.621714 -0.110526 H -0.000966 -2.255578 -0.806389 H -0.362607 -1.861920 0.543649 Water-30water-NPT-pos-1_01594 FINAL SINGLE POINT ENERGY -76.370677409248 Magnitude (Debye) : 1.99839 O -0.508749 -2.625617 -0.120051 H -0.014494 -2.282178 -0.805512 H -0.375991 -1.878585 0.544767 Water-30water-NPT-pos-1_01595 FINAL SINGLE POINT ENERGY -76.372932427746 Magnitude (Debye) : 1.94487 O -0.502323 -2.629137 -0.127433 H -0.016144 -2.303169 -0.828062 H -0.394591 -1.908411 0.537334 Water-30water-NPT-pos-1_01596 FINAL SINGLE POINT ENERGY -76.375862425736 Magnitude (Debye) : 1.88975 O -0.496213 -2.632714 -0.132963 H -0.006482 -2.318042 -0.872660 H -0.416232 -1.945117 0.524787 Water-30water-NPT-pos-1_01597 FINAL SINGLE POINT ENERGY -76.374431195012 Magnitude (Debye) : 1.83871 O -0.490025 -2.636755 -0.137980 H 0.005619 -2.331382 -0.925042 H -0.438402 -1.978399 0.514450 Water-30water-NPT-pos-1_01598 FINAL SINGLE POINT ENERGY -76.371227787735 Magnitude (Debye) : 1.79342 O -0.483334 -2.641720 -0.143951 H 0.011318 -2.347252 -0.969762 H -0.459172 -1.997745 0.514448 Water-30water-NPT-pos-1_01599 FINAL SINGLE POINT ENERGY -76.370392301110 Magnitude (Debye) : 1.75214 O -0.475901 -2.647758 -0.151585 H 0.005864 -2.366992 -0.997112 H -0.477720 -1.999744 0.526473 Water-30water-NPT-pos-1_01600 FINAL SINGLE POINT ENERGY -76.370889473776 Magnitude (Debye) : 1.71575 O -0.467713 -2.654510 -0.160574 H -0.011310 -2.389606 -1.004195 H -0.493621 -1.990516 0.542792 Water-30water-NPT-pos-1_01601 FINAL SINGLE POINT ENERGY -76.370297713302 Magnitude (Debye) : 1.68877 O -0.458999 -2.661473 -0.169970 H -0.037076 -2.412296 -0.995095 H -0.506142 -1.979564 0.552447 Water-30water-NPT-pos-1_01602 FINAL SINGLE POINT ENERGY -76.367960195252 Magnitude (Debye) : 1.67429 O -0.450201 -2.668374 -0.178531 H -0.064928 -2.430645 -0.981492 H -0.514488 -1.974060 0.547506 Water-30water-NPT-pos-1_01603 FINAL SINGLE POINT ENERGY -76.367031313108 Magnitude (Debye) : 1.67220 O -0.441846 -2.675264 -0.184986 H -0.086724 -2.439370 -0.980483 H -0.518220 -1.977075 0.524969 Water-30water-NPT-pos-1_01604 FINAL SINGLE POINT ENERGY -76.370559216234 Magnitude (Debye) : 1.68510 O -0.434180 -2.682383 -0.188752 H -0.098259 -2.435443 -1.003164 H -0.517524 -1.987145 0.486895 Water-30water-NPT-pos-1_01605 FINAL SINGLE POINT ENERGY -76.373389771480 Magnitude (Debye) : 1.71973 O -0.426895 -2.689985 -0.190697 H -0.103525 -2.421445 -1.042643 H -0.513404 -1.997756 0.440386 Water-30water-NPT-pos-1_01606 FINAL SINGLE POINT ENERGY -76.372340351815 Magnitude (Debye) : 1.77469 O -0.419433 -2.698419 -0.192557 H -0.109881 -2.403526 -1.081869 H -0.507661 -1.998127 0.396197 Water-30water-NPT-pos-1_01607 FINAL SINGLE POINT ENERGY -76.371965418771 Magnitude (Debye) : 1.83939 O -0.411392 -2.707972 -0.195723 H -0.122325 -2.387439 -1.107188 H -0.502056 -1.979011 0.362922 Water-30water-NPT-pos-1_01608 FINAL SINGLE POINT ENERGY -76.373749490999 Magnitude (Debye) : 1.90452 O -0.402662 -2.718340 -0.200531 H -0.142487 -2.376950 -1.112544 H -0.496926 -1.941961 0.339939 Water-30water-NPT-pos-1_01609 FINAL SINGLE POINT ENERGY -76.374486748556 Magnitude (Debye) : 1.96411 O -0.393370 -2.728646 -0.206436 H -0.169441 -2.373571 -1.099141 H -0.491202 -1.899140 0.319757 Water-30water-NPT-pos-1_01610 FINAL SINGLE POINT ENERGY -76.372545105529 Magnitude (Debye) : 2.01346 O -0.383750 -2.738036 -0.212512 H -0.200503 -2.376288 -1.075105 H -0.483671 -1.864033 0.295750 Water-30water-NPT-pos-1_01611 FINAL SINGLE POINT ENERGY -76.369179020037 Magnitude (Debye) : 2.05022 O -0.374048 -2.746090 -0.217696 H -0.232157 -2.381389 -1.054823 H -0.473709 -1.845618 0.265336 Water-30water-NPT-pos-1_01612 FINAL SINGLE POINT ENERGY -76.368266652128 Magnitude (Debye) : 2.07551 O -0.364417 -2.752810 -0.221070 H -0.261839 -2.384220 -1.053876 H -0.461335 -1.847199 0.229572 Water-30water-NPT-pos-1_01613 FINAL SINGLE POINT ENERGY -76.370614542339 Magnitude (Debye) : 2.09175 O -0.354817 -2.758349 -0.222528 H -0.289710 -2.383992 -1.077711 H -0.447116 -1.866359 0.192214 Water-30water-NPT-pos-1_01614 FINAL SINGLE POINT ENERGY -76.371300432281 Magnitude (Debye) : 2.09971 O -0.345083 -2.762917 -0.223040 H -0.317666 -2.385845 -1.116771 H -0.432133 -1.894648 0.159121 Water-30water-NPT-pos-1_01615 FINAL SINGLE POINT ENERGY -76.368930078737 Magnitude (Debye) : 2.09897 O -0.335078 -2.767013 -0.224009 H -0.346964 -2.396326 -1.155861 H -0.417841 -1.918322 0.137336 Water-30water-NPT-pos-1_01616 FINAL SINGLE POINT ENERGY -76.368142945810 Magnitude (Debye) : 2.08891 O -0.324761 -2.771282 -0.226533 H -0.377650 -2.419332 -1.183182 H -0.405411 -1.924289 0.132259 Water-30water-NPT-pos-1_01617 FINAL SINGLE POINT ENERGY -76.370798281540 Magnitude (Debye) : 2.06762 O -0.314204 -2.775840 -0.230985 H -0.409088 -2.455421 -1.192753 H -0.394770 -1.910800 0.143427 Water-30water-NPT-pos-1_01618 FINAL SINGLE POINT ENERGY -76.373344838544 Magnitude (Debye) : 2.03315 O -0.303538 -2.780117 -0.236988 H -0.440625 -2.502401 -1.184353 H -0.384644 -1.888958 0.164227 Water-30water-NPT-pos-1_01619 FINAL SINGLE POINT ENERGY -76.373426308239 Magnitude (Debye) : 1.98626 O -0.292844 -2.783456 -0.243678 H -0.472349 -2.556029 -1.163625 H -0.373677 -1.872583 0.186302 Water-30water-NPT-pos-1_01620 FINAL SINGLE POINT ENERGY -76.371914638605 Magnitude (Debye) : 1.93092 O -0.282052 -2.785530 -0.249940 H -0.505910 -2.610989 -1.141750 H -0.361183 -1.870948 0.202993 Water-30water-NPT-pos-1_01621 FINAL SINGLE POINT ENERGY -76.371960413295 Magnitude (Debye) : 1.87263 O -0.270946 -2.786338 -0.254742 H -0.544494 -2.662768 -1.131211 H -0.347251 -1.887364 0.210404 Water-30water-NPT-pos-1_01622 FINAL SINGLE POINT ENERGY -76.374240586994 Magnitude (Debye) : 1.81826 O -0.259327 -2.786104 -0.257780 H -0.590297 -2.709522 -1.136123 H -0.332677 -1.919315 0.207747 Water-30water-NPT-pos-1_01623 FINAL SINGLE POINT ENERGY -76.374306704631 Magnitude (Debye) : 1.77699 O -0.247228 -2.785364 -0.259791 H -0.641376 -2.751319 -1.147762 H -0.318891 -1.958098 0.197928 Water-30water-NPT-pos-1_01624 FINAL SINGLE POINT ENERGY -76.370563650924 Magnitude (Debye) : 1.75545 O -0.234861 -2.785079 -0.262070 H -0.692624 -2.788090 -1.152694 H -0.307829 -1.989120 0.187830 Water-30water-NPT-pos-1_01625 FINAL SINGLE POINT ENERGY -76.368402811822 Magnitude (Debye) : 1.75241 O -0.222445 -2.786292 -0.265736 H -0.738959 -2.819215 -1.141261 H -0.301425 -1.997591 0.185344 Water-30water-NPT-pos-1_01626 FINAL SINGLE POINT ENERGY -76.370530662792 Magnitude (Debye) : 1.76392 O -0.210156 -2.789267 -0.271129 H -0.777259 -2.844070 -1.109836 H -0.300416 -1.980918 0.192058 Water-30water-NPT-pos-1_01627 FINAL SINGLE POINT ENERGY -76.372745091714 Magnitude (Debye) : 1.78899 O -0.198111 -2.793246 -0.277719 H -0.807100 -2.862479 -1.060259 H -0.303680 -1.951633 0.201239 Water-30water-NPT-pos-1_01628 FINAL SINGLE POINT ENERGY -76.372713410314 Magnitude (Debye) : 1.82539 O -0.186276 -2.797162 -0.284589 H -0.831392 -2.875066 -0.998931 H -0.309067 -1.925618 0.204644 Water-30water-NPT-pos-1_01629 FINAL SINGLE POINT ENERGY -76.371906168497 Magnitude (Debye) : 1.86788 O -0.174401 -2.800188 -0.290844 H -0.856608 -2.883510 -0.935298 H -0.314347 -1.913651 0.197377 Water-30water-NPT-pos-1_01630 FINAL SINGLE POINT ENERGY -76.372903761866 Magnitude (Debye) : 1.91155 O -0.162148 -2.801878 -0.295893 H -0.890309 -2.890249 -0.877909 H -0.317629 -1.919943 0.178490 Water-30water-NPT-pos-1_01631 FINAL SINGLE POINT ENERGY -76.375229799812 Magnitude (Debye) : 1.95416 O -0.149461 -2.802222 -0.299762 H -0.934942 -2.897492 -0.829074 H -0.317670 -1.942356 0.150502 Water-30water-NPT-pos-1_01632 FINAL SINGLE POINT ENERGY -76.374760490636 Magnitude (Debye) : 1.99438 O -0.136774 -2.801724 -0.303092 H -0.984215 -2.906560 -0.784630 H -0.314314 -1.972104 0.119199 Water-30water-NPT-pos-1_01633 FINAL SINGLE POINT ENERGY -76.370715806573 Magnitude (Debye) : 2.03009 O -0.124703 -2.801348 -0.306761 H -1.027495 -2.918138 -0.739196 H -0.308847 -1.994373 0.092946 Water-30water-NPT-pos-1_01634 FINAL SINGLE POINT ENERGY -76.368390208032 Magnitude (Debye) : 2.05894 O -0.113725 -2.802074 -0.311438 H -1.055806 -2.932690 -0.689796 H -0.303062 -1.994697 0.079194 Water-30water-NPT-pos-1_01635 FINAL SINGLE POINT ENERGY -76.369932903646 Magnitude (Debye) : 2.07776 O -0.104188 -2.804083 -0.317196 H -1.064430 -2.950554 -0.635994 H -0.296555 -1.971206 0.078568 Water-30water-NPT-pos-1_01636 FINAL SINGLE POINT ENERGY -76.371608550733 Magnitude (Debye) : 2.08248 O -0.096305 -2.806606 -0.323543 H -1.053446 -2.971998 -0.579057 H -0.286240 -1.936401 0.084541 Water-30water-NPT-pos-1_01637 FINAL SINGLE POINT ENERGY -76.371613196318 Magnitude (Debye) : 2.07045 O -0.089970 -2.808628 -0.329844 H -1.028010 -2.997492 -0.521298 H -0.269216 -1.905590 0.089314 Water-30water-NPT-pos-1_01638 FINAL SINGLE POINT ENERGY -76.371024199161 Magnitude (Debye) : 2.04212 O -0.084651 -2.809368 -0.335601 H -0.998183 -3.028170 -0.465285 H -0.244494 -1.889143 0.087508 Water-30water-NPT-pos-1_01639 FINAL SINGLE POINT ENERGY -76.372042064627 Magnitude (Debye) : 2.00054 O -0.079577 -2.808394 -0.340576 H -0.975916 -3.065847 -0.412536 H -0.212944 -1.891229 0.076732 Water-30water-NPT-pos-1_01640 FINAL SINGLE POINT ENERGY -76.374980362393 Magnitude (Debye) : 1.95044 O -0.074233 -2.805733 -0.344834 H -0.967617 -3.111391 -0.362570 H -0.176790 -1.910029 0.057455 Water-30water-NPT-pos-1_01641 FINAL SINGLE POINT ENERGY -76.375869024684 Magnitude (Debye) : 1.89834 O -0.068740 -2.802068 -0.348706 H -0.968651 -3.162259 -0.313910 H -0.139093 -1.937202 0.033231 Water-30water-NPT-pos-1_01642 FINAL SINGLE POINT ENERGY -76.372522430652 Magnitude (Debye) : 1.85107 O -0.063609 -2.798728 -0.352662 H -0.967948 -3.212654 -0.266006 H -0.103003 -1.957906 0.010597 Water-30water-NPT-pos-1_01643 FINAL SINGLE POINT ENERGY -76.369766580116 Magnitude (Debye) : 1.81156 O -0.059324 -2.797139 -0.357121 H -0.955942 -3.256226 -0.219579 H -0.070686 -1.956745 -0.003658 Water-30water-NPT-pos-1_01644 FINAL SINGLE POINT ENERGY -76.370506492224 Magnitude (Debye) : 1.77924 O -0.056139 -2.797800 -0.362134 H -0.928066 -3.288244 -0.175752 H -0.042974 -1.931367 -0.008265 Water-30water-NPT-pos-1_01645 FINAL SINGLE POINT ENERGY -76.371348836853 Magnitude (Debye) : 1.75543 O -0.053998 -2.799986 -0.367371 H -0.884956 -3.306624 -0.135122 H -0.020528 -1.895611 -0.008414 Water-30water-NPT-pos-1_01646 FINAL SINGLE POINT ENERGY -76.370681294314 Magnitude (Debye) : 1.74272 O -0.052523 -2.802517 -0.372510 H -0.831923 -3.312552 -0.096993 H -0.004315 -1.866527 -0.010209 Water-30water-NPT-pos-1_01647 FINAL SINGLE POINT ENERGY -76.369739632236 Magnitude (Debye) : 1.74106 O -0.051098 -2.804327 -0.377496 H -0.778244 -3.310820 -0.058743 H 0.005000 -1.855269 -0.017299 Water-30water-NPT-pos-1_01648 FINAL SINGLE POINT ENERGY -76.370696963330 Magnitude (Debye) : 1.74854 O -0.049062 -2.804675 -0.382552 H -0.734496 -3.308578 -0.015941 H 0.007474 -1.865602 -0.030644 Water-30water-NPT-pos-1_01649 FINAL SINGLE POINT ENERGY -76.373781477546 Magnitude (Debye) : 1.76599 O -0.046111 -2.803434 -0.387999 H -0.706307 -3.310794 0.034954 H 0.003944 -1.893951 -0.048731 Water-30water-NPT-pos-1_01650 FINAL SINGLE POINT ENERGY -76.374712116733 Magnitude (Debye) : 1.79713 O -0.042578 -2.801422 -0.394004 H -0.689802 -3.315924 0.092465 H -0.004061 -1.928722 -0.067387 Water-30water-NPT-pos-1_01651 FINAL SINGLE POINT ENERGY -76.372220483635 Magnitude (Debye) : 1.84152 O -0.039145 -2.800189 -0.400571 H -0.675741 -3.318145 0.150249 H -0.014726 -1.951505 -0.080210 Water-30water-NPT-pos-1_01652 FINAL SINGLE POINT ENERGY -76.371737782520 Magnitude (Debye) : 1.89307 O -0.036372 -2.801058 -0.407569 H -0.656307 -3.312432 0.201136 H -0.026784 -1.947198 -0.082179 Water-30water-NPT-pos-1_01653 FINAL SINGLE POINT ENERGY -76.373458323087 Magnitude (Debye) : 1.94508 O -0.034511 -2.804015 -0.414575 H -0.627712 -3.296768 0.240113 H -0.039798 -1.918970 -0.075122 Water-30water-NPT-pos-1_01654 FINAL SINGLE POINT ENERGY -76.373532691747 Magnitude (Debye) : 1.99158 O -0.033585 -2.807922 -0.421026 H -0.589987 -3.272205 0.265452 H -0.053262 -1.884211 -0.066304 Water-30water-NPT-pos-1_01655 FINAL SINGLE POINT ENERGY -76.371988755110 Magnitude (Debye) : 2.02723 O -0.033450 -2.811499 -0.426610 H -0.546316 -3.242541 0.279182 H -0.066216 -1.859094 -0.062680 Water-30water-NPT-pos-1_01656 FINAL SINGLE POINT ENERGY -76.370518651310 Magnitude (Debye) : 2.04877 O -0.033820 -2.813762 -0.431428 H -0.502279 -3.213815 0.287349 H -0.077558 -1.852392 -0.068546 Water-30water-NPT-pos-1_01657 FINAL SINGLE POINT ENERGY -76.370710075262 Magnitude (Debye) : 2.05580 O -0.034357 -2.814141 -0.435914 H -0.464061 -3.192805 0.298640 H -0.086398 -1.865662 -0.085572 Water-30water-NPT-pos-1_01658 FINAL SINGLE POINT ENERGY -76.372602566969 Magnitude (Debye) : 2.05059 O -0.034860 -2.812651 -0.440511 H -0.435086 -3.183999 0.319335 H -0.092354 -1.893735 -0.112931 Water-30water-NPT-pos-1_01659 FINAL SINGLE POINT ENERGY -76.373022256563 Magnitude (Debye) : 2.03704 O -0.035395 -2.810090 -0.445335 H -0.413706 -3.187021 0.347749 H -0.095845 -1.924283 -0.147068 Water-30water-NPT-pos-1_01660 FINAL SINGLE POINT ENERGY -76.371290669066 Magnitude (Debye) : 2.01926 O -0.036159 -2.807903 -0.450222 H -0.395205 -3.197572 0.375521 H -0.098179 -1.939176 -0.182229 Water-30water-NPT-pos-1_01661 FINAL SINGLE POINT ENERGY -76.371895937100 Magnitude (Debye) : 1.99883 O -0.037302 -2.807370 -0.454901 H -0.375404 -3.210389 0.393764 H -0.100874 -1.924396 -0.213929 Water-30water-NPT-pos-1_01662 FINAL SINGLE POINT ENERGY -76.374174353131 Magnitude (Debye) : 1.97345 O -0.038901 -2.808540 -0.458999 H -0.352297 -3.221273 0.397186 H -0.104389 -1.884446 -0.242843 Water-30water-NPT-pos-1_01663 FINAL SINGLE POINT ENERGY -76.374210942577 Magnitude (Debye) : 1.94053 O -0.040958 -2.810395 -0.462272 H -0.326089 -3.227988 0.385308 H -0.108200 -1.838263 -0.272421 Water-30water-NPT-pos-1_01664 FINAL SINGLE POINT ENERGY -76.372253582788 Magnitude (Debye) : 1.89988 O -0.043363 -2.811772 -0.464869 H -0.298770 -3.230745 0.362622 H -0.111807 -1.803751 -0.304698 Water-30water-NPT-pos-1_01665 FINAL SINGLE POINT ENERGY -76.370469920687 Magnitude (Debye) : 1.85293 O -0.045909 -2.811782 -0.467351 H -0.273530 -3.232342 0.338142 H -0.115095 -1.791284 -0.339622 Water-30water-NPT-pos-1_01666 FINAL SINGLE POINT ENERGY -76.370917003606 Magnitude (Debye) : 1.80168 O -0.048368 -2.809920 -0.470471 H -0.253592 -3.237036 0.322681 H -0.118284 -1.803651 -0.375823 Water-30water-NPT-pos-1_01667 FINAL SINGLE POINT ENERGY -76.373177888299 Magnitude (Debye) : 1.75102 O -0.050600 -2.806283 -0.474734 H -0.240409 -3.247196 0.322391 H -0.121947 -1.836237 -0.411200 Water-30water-NPT-pos-1_01668 FINAL SINGLE POINT ENERGY -76.372828834943 Magnitude (Debye) : 1.71048 O -0.052592 -2.801848 -0.480058 H -0.232848 -3.260314 0.333793 H -0.127222 -1.875808 -0.443338 Water-30water-NPT-pos-1_01669 FINAL SINGLE POINT ENERGY -76.369279361093 Magnitude (Debye) : 1.68799 O -0.054363 -2.798343 -0.485955 H -0.228576 -3.270616 0.347324 H -0.135992 -1.901058 -0.470203 Water-30water-NPT-pos-1_01670 FINAL SINGLE POINT ENERGY -76.369076541033 Magnitude (Debye) : 1.68313 O -0.055895 -2.797271 -0.491928 H -0.225758 -3.272889 0.354401 H -0.150182 -1.894259 -0.490874 Water-30water-NPT-pos-1_01671 FINAL SINGLE POINT ENERGY -76.371492686829 Magnitude (Debye) : 1.69371 O -0.057219 -2.798566 -0.497726 H -0.223683 -3.264555 0.351133 H -0.169819 -1.860114 -0.505152 Water-30water-NPT-pos-1_01672 FINAL SINGLE POINT ENERGY -76.371432005691 Magnitude (Debye) : 1.71927 O -0.058438 -2.800893 -0.503427 H -0.222709 -3.246073 0.338861 H -0.192692 -1.820056 -0.512764 Water-30water-NPT-pos-1_01673 FINAL SINGLE POINT ENERGY -76.369616033980 Magnitude (Debye) : 1.75608 O -0.059631 -2.802847 -0.509373 H -0.224011 -3.220628 0.323503 H -0.216074 -1.793001 -0.513685 Water-30water-NPT-pos-1_01674 FINAL SINGLE POINT ENERGY -76.369322500481 Magnitude (Debye) : 1.79816 O -0.060817 -2.803434 -0.516029 H -0.229177 -3.192988 0.313655 H -0.237801 -1.788915 -0.508529 Water-30water-NPT-pos-1_01675 FINAL SINGLE POINT ENERGY -76.372249466131 Magnitude (Debye) : 1.84221 O -0.061989 -2.802209 -0.523711 H -0.239355 -3.167135 0.316095 H -0.256606 -1.809646 -0.498494 Water-30water-NPT-pos-1_01676 FINAL SINGLE POINT ENERGY -76.375733907359 Magnitude (Debye) : 1.88897 O -0.063164 -2.799407 -0.532266 H -0.254167 -3.144035 0.330489 H -0.272474 -1.849465 -0.485125 Water-30water-NPT-pos-1_01677 FINAL SINGLE POINT ENERGY -76.375050585386 Magnitude (Debye) : 1.93964 O -0.064345 -2.795979 -0.541110 H -0.271560 -3.122257 0.349376 H -0.287325 -1.894267 -0.469874 Water-30water-NPT-pos-1_01678 FINAL SINGLE POINT ENERGY -76.371329964706 Magnitude (Debye) : 1.99334 O -0.065442 -2.793333 -0.549601 H -0.288829 -3.100451 0.363550 H -0.305296 -1.923302 -0.453441 Water-30water-NPT-pos-1_01679 FINAL SINGLE POINT ENERGY -76.370654018316 Magnitude (Debye) : 2.04714 O -0.066362 -2.792477 -0.557318 H -0.303715 -3.078720 0.366687 H -0.330072 -1.921474 -0.436048 Water-30water-NPT-pos-1_01680 FINAL SINGLE POINT ENERGY -76.371520905207 Magnitude (Debye) : 2.09503 O -0.067275 -2.793043 -0.564017 H -0.314990 -3.058545 0.356944 H -0.359944 -1.894436 -0.419567 Water-30water-NPT-pos-1_01681 FINAL SINGLE POINT ENERGY -76.369888005361 Magnitude (Debye) : 2.12922 O -0.068549 -2.793774 -0.569619 H -0.322672 -3.042284 0.336901 H -0.388741 -1.860916 -0.407717 Water-30water-NPT-pos-1_01682 FINAL SINGLE POINT ENERGY -76.366982839587 Magnitude (Debye) : 2.14450 O -0.070443 -2.793514 -0.574297 H -0.328025 -3.032713 0.312890 H -0.410649 -1.836808 -0.403818 Water-30water-NPT-pos-1_01683 FINAL SINGLE POINT ENERGY -76.365984521768 Magnitude (Debye) : 2.13972 O -0.073012 -2.791539 -0.578436 H -0.333159 -3.032484 0.293145 H -0.422290 -1.830470 -0.409639 Water-30water-NPT-pos-1_01684 FINAL SINGLE POINT ENERGY -76.368518360874 Magnitude (Debye) : 2.11631 O -0.076182 -2.787589 -0.582391 H -0.339898 -3.043185 0.283837 H -0.422824 -1.843545 -0.425346 Water-30water-NPT-pos-1_01685 FINAL SINGLE POINT ENERGY -76.372445791831 Magnitude (Debye) : 2.07727 O -0.079832 -2.781935 -0.586215 H -0.348419 -3.064186 0.284796 H -0.413976 -1.871390 -0.449573 Water-30water-NPT-pos-1_01686 FINAL SINGLE POINT ENERGY -76.373436610770 Magnitude (Debye) : 2.02780 O -0.083774 -2.775480 -0.589663 H -0.357154 -3.092351 0.289583 H -0.400410 -1.902168 -0.479434 Water-30water-NPT-pos-1_01687 FINAL SINGLE POINT ENERGY -76.371695252513 Magnitude (Debye) : 1.97508 O -0.087687 -2.769671 -0.592449 H -0.364088 -3.123086 0.289945 H -0.389368 -1.917493 -0.511100 Water-30water-NPT-pos-1_01688 FINAL SINGLE POINT ENERGY -76.372727331757 Magnitude (Debye) : 1.92410 O -0.091275 -2.765774 -0.594392 H -0.368027 -3.151872 0.279981 H -0.386729 -1.902527 -0.541614 Water-30water-NPT-pos-1_01689 FINAL SINGLE POINT ENERGY -76.375090985610 Magnitude (Debye) : 1.87570 O -0.094580 -2.763759 -0.595467 H -0.369176 -3.175455 0.258026 H -0.391366 -1.861977 -0.569973 Water-30water-NPT-pos-1_01690 FINAL SINGLE POINT ENERGY -76.373909760139 Magnitude (Debye) : 1.83051 O -0.097853 -2.762514 -0.595916 H -0.369223 -3.192667 0.227020 H -0.397208 -1.815501 -0.595478 Water-30water-NPT-pos-1_01691 FINAL SINGLE POINT ENERGY -76.370190983160 Magnitude (Debye) : 1.78991 O -0.101206 -2.760841 -0.596270 H -0.371138 -3.204855 0.193928 H -0.399082 -1.780863 -0.616809 Water-30water-NPT-pos-1_01692 FINAL SINGLE POINT ENERGY -76.367876789952 Magnitude (Debye) : 1.75430 O -0.104546 -2.757877 -0.597162 H -0.378512 -3.215248 0.167517 H -0.394566 -1.767730 -0.632538 Water-30water-NPT-pos-1_01693 FINAL SINGLE POINT ENERGY -76.369342808222 Magnitude (Debye) : 1.72468 O -0.107701 -2.753239 -0.599019 H -0.394060 -3.226460 0.153744 H -0.383630 -1.778319 -0.641548 Water-30water-NPT-pos-1_01694 FINAL SINGLE POINT ENERGY -76.372345227934 Magnitude (Debye) : 1.70636 O -0.110549 -2.747199 -0.601780 H -0.417971 -3.237549 0.151567 H -0.368271 -1.807892 -0.643211 Water-30water-NPT-pos-1_01695 FINAL SINGLE POINT ENERGY -76.372183541759 Magnitude (Debye) : 1.70704 O -0.113004 -2.740781 -0.604979 H -0.447934 -3.244268 0.154173 H -0.352567 -1.843485 -0.637603 Water-30water-NPT-pos-1_01696 FINAL SINGLE POINT ENERGY -76.369594076797 Magnitude (Debye) : 1.72917 O -0.114936 -2.735569 -0.608070 H -0.480777 -3.242188 0.154015 H -0.342282 -1.864159 -0.625458 Water-30water-NPT-pos-1_01697 FINAL SINGLE POINT ENERGY -76.371181171493 Magnitude (Debye) : 1.76910 O -0.116256 -2.732842 -0.610716 H -0.514054 -3.229102 0.146408 H -0.341618 -1.852429 -0.607359 Water-30water-NPT-pos-1_01698 FINAL SINGLE POINT ENERGY -76.374776637008 Magnitude (Debye) : 1.82307 O -0.117149 -2.732322 -0.612862 H -0.546917 -3.205632 0.130570 H -0.348534 -1.813136 -0.583495 Water-30water-NPT-pos-1_01699 FINAL SINGLE POINT ENERGY -76.374483319494 Magnitude (Debye) : 1.88517 O -0.117944 -2.732541 -0.614622 H -0.580342 -3.174884 0.109188 H -0.356704 -1.767469 -0.555055 Water-30water-NPT-pos-1_01700 FINAL SINGLE POINT ENERGY -76.371594092520 Magnitude (Debye) : 1.94649 O -0.118822 -2.732082 -0.616157 H -0.616778 -3.141459 0.087022 H -0.360597 -1.733751 -0.524490 Water-30water-NPT-pos-1_01701 FINAL SINGLE POINT ENERGY -76.369941375140 Magnitude (Debye) : 1.99962 O -0.119809 -2.730052 -0.617565 H -0.658935 -3.109678 0.068375 H -0.357011 -1.721506 -0.494620 Water-30water-NPT-pos-1_01702 FINAL SINGLE POINT ENERGY -76.370957519639 Magnitude (Debye) : 2.04035 O -0.120943 -2.726123 -0.618752 H -0.707614 -3.081849 0.054238 H -0.344702 -1.732729 -0.467868 Water-30water-NPT-pos-1_01703 FINAL SINGLE POINT ENERGY -76.372642328093 Magnitude (Debye) : 2.06669 O -0.122378 -2.720503 -0.619421 H -0.760410 -3.058012 0.041590 H -0.324004 -1.762912 -0.445655 Water-30water-NPT-pos-1_01704 FINAL SINGLE POINT ENERGY -76.371740210430 Magnitude (Debye) : 2.07851 O -0.124324 -2.713916 -0.619272 H -0.812696 -3.037199 0.025618 H -0.296700 -1.800439 -0.427704 Water-30water-NPT-pos-1_01705 FINAL SINGLE POINT ENERGY -76.368423644301 Magnitude (Debye) : 2.07848 O -0.126924 -2.707570 -0.618217 H -0.859730 -3.018633 0.002350 H -0.265617 -1.826599 -0.411349 Water-30water-NPT-pos-1_01706 FINAL SINGLE POINT ENERGY -76.368370073072 Magnitude (Debye) : 2.07063 O -0.130263 -2.702662 -0.616400 H -0.898171 -3.002023 -0.030132 H -0.232837 -1.823206 -0.392601 Water-30water-NPT-pos-1_01707 FINAL SINGLE POINT ENERGY -76.372090238876 Magnitude (Debye) : 2.05605 O -0.134446 -2.699325 -0.613935 H -0.926809 -2.987405 -0.071531 H -0.197733 -1.789262 -0.370478 Water-30water-NPT-pos-1_01708 FINAL SINGLE POINT ENERGY -76.373547126747 Magnitude (Debye) : 2.03236 O -0.139446 -2.696491 -0.610783 H -0.947003 -2.975048 -0.119508 H -0.158974 -1.742498 -0.348582 Water-30water-NPT-pos-1_01709 FINAL SINGLE POINT ENERGY -76.371695470094 Magnitude (Debye) : 1.99749 O -0.144932 -2.692914 -0.606957 H -0.962808 -2.965493 -0.170137 H -0.117291 -1.702705 -0.331287 Water-30water-NPT-pos-1_01710 FINAL SINGLE POINT ENERGY -76.369760102902 Magnitude (Debye) : 1.95123 O -0.150354 -2.687749 -0.602593 H -0.979968 -2.959398 -0.219036 H -0.075255 -1.682594 -0.321256 Water-30water-NPT-pos-1_01711 FINAL SINGLE POINT ENERGY -76.370414206175 Magnitude (Debye) : 1.89456 O -0.155207 -2.680629 -0.597858 H -1.003020 -2.956827 -0.263077 H -0.036074 -1.687408 -0.319261 Water-30water-NPT-pos-1_01712 FINAL SINGLE POINT ENERGY -76.373028936883 Magnitude (Debye) : 1.83051 O -0.159310 -2.671686 -0.592871 H -1.031932 -2.956383 -0.301502 H -0.002558 -1.715732 -0.324283 Water-30water-NPT-pos-1_01713 FINAL SINGLE POINT ENERGY -76.373701633601 Magnitude (Debye) : 1.76601 O -0.162891 -2.661602 -0.587761 H -1.061751 -2.955296 -0.335235 H 0.023965 -1.758764 -0.333304 Water-30water-NPT-pos-1_01714 FINAL SINGLE POINT ENERGY -76.369795569921 Magnitude (Debye) : 1.71031 O -0.166474 -2.651672 -0.582807 H -1.085775 -2.950576 -0.365328 H 0.044993 -1.798796 -0.340878 Water-30water-NPT-pos-1_01715 FINAL SINGLE POINT ENERGY -76.366659358335 Magnitude (Debye) : 1.66921 O -0.170665 -2.643497 -0.578428 H -1.099033 -2.940152 -0.392053 H 0.065051 -1.813072 -0.340198 Water-30water-NPT-pos-1_01716 FINAL SINGLE POINT ENERGY -76.369124040789 Magnitude (Debye) : 1.64563 O -0.175712 -2.637781 -0.574873 H -1.100409 -2.923336 -0.414774 H 0.086846 -1.792026 -0.328214 Water-30water-NPT-pos-1_01717 FINAL SINGLE POINT ENERGY -76.370609959344 Magnitude (Debye) : 1.64475 O -0.181122 -2.633590 -0.571984 H -1.093488 -2.900855 -0.432168 H 0.106063 -1.750606 -0.309042 Water-30water-NPT-pos-1_01718 FINAL SINGLE POINT ENERGY -76.368395051783 Magnitude (Debye) : 1.66599 O -0.185968 -2.629460 -0.569472 H -1.086024 -2.874691 -0.442655 H 0.115809 -1.710594 -0.289108 Water-30water-NPT-pos-1_01719 FINAL SINGLE POINT ENERGY -76.366809561291 Magnitude (Debye) : 1.70067 O -0.189405 -2.624347 -0.567144 H -1.086944 -2.847234 -0.444955 H 0.111761 -1.686405 -0.272952 Water-30water-NPT-pos-1_01720 FINAL SINGLE POINT ENERGY -76.369105543303 Magnitude (Debye) : 1.74162 O -0.191088 -2.617793 -0.564897 H -1.100652 -2.819804 -0.438713 H 0.092949 -1.683842 -0.262654 Water-30water-NPT-pos-1_01721 FINAL SINGLE POINT ENERGY -76.373391639798 Magnitude (Debye) : 1.78793 O -0.191376 -2.609882 -0.562684 H -1.123248 -2.792122 -0.424835 H 0.061270 -1.701382 -0.258043 Water-30water-NPT-pos-1_01722 FINAL SINGLE POINT ENERGY -76.375015992822 Magnitude (Debye) : 1.84024 O -0.191139 -2.601196 -0.560549 H -1.145474 -2.763532 -0.405196 H 0.021286 -1.729860 -0.256409 Water-30water-NPT-pos-1_01723 FINAL SINGLE POINT ENERGY -76.372603310872 Magnitude (Debye) : 1.89702 O -0.191353 -2.592790 -0.558705 H -1.158643 -2.734330 -0.382019 H -0.020334 -1.751944 -0.252071 Water-30water-NPT-pos-1_01724 FINAL SINGLE POINT ENERGY -76.371651081733 Magnitude (Debye) : 1.95599 O -0.192705 -2.585791 -0.557454 H -1.158240 -2.706042 -0.357308 H -0.057420 -1.748530 -0.238336 Water-30water-NPT-pos-1_01725 FINAL SINGLE POINT ENERGY -76.373733353370 Magnitude (Debye) : 2.01455 O -0.195302 -2.580320 -0.556805 H -1.144911 -2.681000 -0.332369 H -0.087924 -1.716109 -0.213944 Water-30water-NPT-pos-1_01726 FINAL SINGLE POINT ENERGY -76.373044646023 Magnitude (Debye) : 2.06668 O -0.198748 -2.575256 -0.556356 H -1.124061 -2.661802 -0.307428 H -0.112890 -1.670837 -0.185383 Water-30water-NPT-pos-1_01727 FINAL SINGLE POINT ENERGY -76.369221543334 Magnitude (Debye) : 2.10523 O -0.202456 -2.569322 -0.555681 H -1.104210 -2.650864 -0.281496 H -0.133091 -1.631598 -0.160750 Water-30water-NPT-pos-1_01728 FINAL SINGLE POINT ENERGY -76.366641214587 Magnitude (Debye) : 2.12592 O -0.205917 -2.561718 -0.554558 H -1.093333 -2.650001 -0.252961 H -0.148455 -1.610065 -0.145548 Water-30water-NPT-pos-1_01729 FINAL SINGLE POINT ENERGY -76.367805925084 Magnitude (Debye) : 2.12733 O -0.208981 -2.552150 -0.552891 H -1.093949 -2.660034 -0.221167 H -0.158656 -1.610377 -0.142198 Water-30water-NPT-pos-1_01730 FINAL SINGLE POINT ENERGY -76.370956535655 Magnitude (Debye) : 2.10962 O -0.211943 -2.540792 -0.550626 H -1.101335 -2.680463 -0.187645 H -0.163470 -1.630154 -0.150225 Water-30water-NPT-pos-1_01731 FINAL SINGLE POINT ENERGY -76.372134059639 Magnitude (Debye) : 2.07527 O -0.215328 -2.528325 -0.547811 H -1.107003 -2.709453 -0.155508 H -0.162810 -1.659992 -0.165866 Water-30water-NPT-pos-1_01732 FINAL SINGLE POINT ENERGY -76.370063021559 Magnitude (Debye) : 2.03020 O -0.219612 -2.515981 -0.544731 H -1.103315 -2.744267 -0.127862 H -0.156536 -1.682628 -0.181656 Water-30water-NPT-pos-1_01733 FINAL SINGLE POINT ENERGY -76.370140660697 Magnitude (Debye) : 1.98127 O -0.225068 -2.505183 -0.541836 H -1.085971 -2.781920 -0.106649 H -0.144421 -1.678439 -0.188883 Water-30water-NPT-pos-1_01734 FINAL SINGLE POINT ENERGY -76.374234558577 Magnitude (Debye) : 1.93165 O -0.231648 -2.496402 -0.539291 H -1.054725 -2.819853 -0.092050 H -0.127375 -1.642861 -0.185163 Water-30water-NPT-pos-1_01735 FINAL SINGLE POINT ENERGY -76.375505807483 Magnitude (Debye) : 1.88181 O -0.238890 -2.488716 -0.536861 H -1.013345 -2.856676 -0.082109 H -0.108813 -1.592622 -0.176689 Water-30water-NPT-pos-1_01736 FINAL SINGLE POINT ENERGY -76.372483934981 Magnitude (Debye) : 1.83224 O -0.246081 -2.480838 -0.534368 H -0.968572 -2.892824 -0.072829 H -0.093244 -1.548562 -0.170737 Water-30water-NPT-pos-1_01737 FINAL SINGLE POINT ENERGY -76.369550791178 Magnitude (Debye) : 1.78326 O -0.252553 -2.471858 -0.531880 H -0.927272 -2.930161 -0.059399 H -0.084273 -1.524108 -0.171269 Water-30water-NPT-pos-1_01738 FINAL SINGLE POINT ENERGY -76.369790867805 Magnitude (Debye) : 1.73617 O -0.257990 -2.461427 -0.529547 H -0.892335 -2.969695 -0.038918 H -0.083893 -1.524266 -0.178917 Water-30water-NPT-pos-1_01739 FINAL SINGLE POINT ENERGY -76.371447084261 Magnitude (Debye) : 1.69671 O -0.262546 -2.449871 -0.527436 H -0.860998 -3.009156 -0.012403 H -0.092274 -1.546289 -0.191505 Water-30water-NPT-pos-1_01740 FINAL SINGLE POINT ENERGY -76.370210850048 Magnitude (Debye) : 1.67384 O -0.266679 -2.438206 -0.525606 H -0.827769 -3.043519 0.016207 H -0.107508 -1.578797 -0.203921 Water-30water-NPT-pos-1_01741 FINAL SINGLE POINT ENERGY -76.366286189384 Magnitude (Debye) : 1.67166 O -0.270912 -2.428011 -0.524283 H -0.788230 -3.067766 0.042647 H -0.125659 -1.601342 -0.208004 Water-30water-NPT-pos-1_01742 FINAL SINGLE POINT ENERGY -76.367196288670 Magnitude (Debye) : 1.68690 O -0.275591 -2.420710 -0.523777 H -0.740738 -3.079021 0.064228 H -0.142960 -1.593939 -0.195871 Water-30water-NPT-pos-1_01743 FINAL SINGLE POINT ENERGY -76.371998147374 Magnitude (Debye) : 1.71774 O -0.280637 -2.416198 -0.524041 H -0.686455 -3.077465 0.080777 H -0.159606 -1.558135 -0.167835 Water-30water-NPT-pos-1_01744 FINAL SINGLE POINT ENERGY -76.373065873721 Magnitude (Debye) : 1.76264 O -0.285677 -2.412931 -0.524686 H -0.628485 -3.066568 0.094931 H -0.178514 -1.515108 -0.132497 Water-30water-NPT-pos-1_01745 FINAL SINGLE POINT ENERGY -76.371027647977 Magnitude (Debye) : 1.81426 O -0.290362 -2.409309 -0.525426 H -0.570501 -3.052384 0.111507 H -0.201509 -1.484536 -0.098948 Water-30water-NPT-pos-1_01746 FINAL SINGLE POINT ENERGY -76.370415863610 Magnitude (Debye) : 1.86446 O -0.294529 -2.404318 -0.526160 H -0.515001 -3.040926 0.135204 H -0.228648 -1.476739 -0.073187 Water-30water-NPT-pos-1_01747 FINAL SINGLE POINT ENERGY -76.372773270524 Magnitude (Debye) : 1.90929 O -0.298223 -2.397682 -0.526743 H -0.462124 -3.034419 0.166934 H -0.258985 -1.493737 -0.057985 Water-30water-NPT-pos-1_01748 FINAL SINGLE POINT ENERGY -76.375201024286 Magnitude (Debye) : 1.94803 O -0.301599 -2.389862 -0.526897 H -0.410474 -3.030247 0.202219 H -0.291252 -1.530370 -0.052876 Water-30water-NPT-pos-1_01749 FINAL SINGLE POINT ENERGY -76.373826884347 Magnitude (Debye) : 1.98069 O -0.304777 -2.381912 -0.526427 H -0.359009 -3.023807 0.233761 H -0.324494 -1.573836 -0.053329 Water-30water-NPT-pos-1_01750 FINAL SINGLE POINT ENERGY -76.369898047644 Magnitude (Debye) : 2.00789 O -0.307737 -2.375225 -0.525478 H -0.307768 -3.011663 0.255184 H -0.358895 -1.604543 -0.050367 Water-30water-NPT-pos-1_01751 FINAL SINGLE POINT ENERGY -76.370050681442 Magnitude (Debye) : 2.03045 O -0.310323 -2.370863 -0.524354 H -0.257454 -2.992824 0.263056 H -0.396150 -1.605962 -0.035533 Water-30water-NPT-pos-1_01752 FINAL SINGLE POINT ENERGY -76.373129345391 Magnitude (Debye) : 2.04660 O -0.312413 -2.368567 -0.522929 H -0.208746 -2.968752 0.257484 H -0.437441 -1.580421 -0.010876 Water-30water-NPT-pos-1_01753 FINAL SINGLE POINT ENERGY -76.373198078909 Magnitude (Debye) : 2.05180 O -0.314083 -2.367017 -0.520744 H -0.161714 -2.943081 0.242190 H -0.481349 -1.545332 0.012538 Water-30water-NPT-pos-1_01754 FINAL SINGLE POINT ENERGY -76.370792147061 Magnitude (Debye) : 2.04241 O -0.315567 -2.364873 -0.517599 H -0.115346 -2.920972 0.223928 H -0.525034 -1.517220 0.024714 Water-30water-NPT-pos-1_01755 FINAL SINGLE POINT ENERGY -76.369857158531 Magnitude (Debye) : 2.01725 O -0.317144 -2.361248 -0.513642 H -0.067705 -2.907231 0.210016 H -0.565877 -1.505739 0.020626 Water-30water-NPT-pos-1_01756 FINAL SINGLE POINT ENERGY -76.372203373071 Magnitude (Debye) : 1.97686 O -0.318998 -2.355870 -0.509059 H -0.017409 -2.903177 0.203991 H -0.602224 -1.514158 -0.000218 Water-30water-NPT-pos-1_01757 FINAL SINGLE POINT ENERGY -76.375240887335 Magnitude (Debye) : 1.92385 O -0.321058 -2.349133 -0.503902 H 0.034506 -2.905049 0.203337 H -0.634002 -1.539904 -0.034374 Water-30water-NPT-pos-1_01758 FINAL SINGLE POINT ENERGY -76.374771189264 Magnitude (Debye) : 1.86379 O -0.322939 -2.342012 -0.498260 H 0.084591 -2.906181 0.202242 H -0.663808 -1.573834 -0.074446 Water-30water-NPT-pos-1_01759 FINAL SINGLE POINT ENERGY -76.371129812045 Magnitude (Debye) : 1.80354 O -0.323978 -2.335834 -0.492478 H 0.128778 -2.900450 0.195778 H -0.697965 -1.600419 -0.109893 Water-30water-NPT-pos-1_01760 FINAL SINGLE POINT ENERGY -76.370381751136 Magnitude (Debye) : 1.74770 O -0.323516 -2.331673 -0.486990 H 0.164124 -2.884328 0.182078 H -0.743979 -1.605587 -0.131933 Water-30water-NPT-pos-1_01761 FINAL SINGLE POINT ENERGY -76.372001338273 Magnitude (Debye) : 1.70089 O -0.321502 -2.329406 -0.481909 H 0.189979 -2.857519 0.162881 H -0.802026 -1.591292 -0.140683 Water-30water-NPT-pos-1_01762 FINAL SINGLE POINT ENERGY -76.370251858795 Magnitude (Debye) : 1.66927 O -0.318668 -2.327845 -0.477148 H 0.208729 -2.822978 0.143379 H -0.862857 -1.573452 -0.142985 Water-30water-NPT-pos-1_01763 FINAL SINGLE POINT ENERGY -76.366045572750 Magnitude (Debye) : 1.65354 O -0.316029 -2.325742 -0.472819 H 0.225694 -2.786034 0.131179 H -0.915732 -1.566885 -0.144980 Water-30water-NPT-pos-1_01764 FINAL SINGLE POINT ENERGY -76.364364501161 Magnitude (Debye) : 1.64758 O -0.314406 -2.322325 -0.469184 H 0.246764 -2.751645 0.133226 H -0.953564 -1.579369 -0.149779 Water-30water-NPT-pos-1_01765 FINAL SINGLE POINT ENERGY -76.366985401613 Magnitude (Debye) : 1.64732 O -0.314077 -2.317481 -0.466324 H 0.273698 -2.720697 0.151056 H -0.973806 -1.612300 -0.157929 Water-30water-NPT-pos-1_01766 FINAL SINGLE POINT ENERGY -76.370246677698 Magnitude (Debye) : 1.65562 O -0.314617 -2.311705 -0.464026 H 0.302090 -2.689689 0.179345 H -0.978824 -1.661604 -0.167751 Water-30water-NPT-pos-1_01767 FINAL SINGLE POINT ENERGY -76.369966573574 Magnitude (Debye) : 1.67607 O -0.315038 -2.305868 -0.462045 H 0.324891 -2.654329 0.209834 H -0.977242 -1.717653 -0.175125 Water-30water-NPT-pos-1_01768 FINAL SINGLE POINT ENERGY -76.367879455542 Magnitude (Debye) : 1.70706 O -0.314043 -2.300957 -0.460351 H 0.336670 -2.612315 0.235617 H -0.984199 -1.766645 -0.173753 Water-30water-NPT-pos-1_01769 FINAL SINGLE POINT ENERGY -76.370244513304 Magnitude (Debye) : 1.74566 O -0.310659 -2.297549 -0.459040 H 0.335424 -2.563748 0.253097 H -1.013161 -1.798921 -0.158723 Water-30water-NPT-pos-1_01770 FINAL SINGLE POINT ENERGY -76.374272948902 Magnitude (Debye) : 1.79253 O -0.305181 -2.295245 -0.457995 H 0.322853 -2.510517 0.262552 H -1.061287 -1.818681 -0.132436 Water-30water-NPT-pos-1_01771 FINAL SINGLE POINT ENERGY -76.374020111642 Magnitude (Debye) : 1.84539 O -0.298945 -2.293125 -0.456973 H 0.304079 -2.455473 0.268068 H -1.112694 -1.837647 -0.103110 Water-30water-NPT-pos-1_01772 FINAL SINGLE POINT ENERGY -76.371136468588 Magnitude (Debye) : 1.89629 O -0.293347 -2.290485 -0.455919 H 0.286368 -2.401385 0.276366 H -1.152765 -1.864353 -0.078690 Water-30water-NPT-pos-1_01773 FINAL SINGLE POINT ENERGY -76.370183303551 Magnitude (Debye) : 1.93736 O -0.289295 -2.287031 -0.454887 H 0.275899 -2.349798 0.293226 H -1.173444 -1.902148 -0.064384 Water-30water-NPT-pos-1_01774 FINAL SINGLE POINT ENERGY -76.372364195608 Magnitude (Debye) : 1.96415 O -0.286995 -2.282796 -0.453749 H 0.274020 -2.300808 0.318653 H -1.172912 -1.950728 -0.062492 Water-30water-NPT-pos-1_01775 FINAL SINGLE POINT ENERGY -76.374796394905 Magnitude (Debye) : 1.97507 O -0.285963 -2.277987 -0.452160 H 0.277210 -2.254135 0.346274 H -1.155291 -2.007376 -0.072337 Water-30water-NPT-pos-1_01776 FINAL SINGLE POINT ENERGY -76.374230432208 Magnitude (Debye) : 1.97089 O -0.285186 -2.272878 -0.449863 H 0.280482 -2.210001 0.367816 H -1.131579 -2.067678 -0.089825 Water-30water-NPT-pos-1_01777 FINAL SINGLE POINT ENERGY -76.371859633001 Magnitude (Debye) : 1.95509 O -0.283312 -2.267718 -0.446936 H 0.280133 -2.169015 0.377320 H -1.119365 -2.126927 -0.107733 Water-30water-NPT-pos-1_01778 FINAL SINGLE POINT ENERGY -76.373015274128 Magnitude (Debye) : 1.93263 O -0.279269 -2.262583 -0.443651 H 0.274661 -2.131658 0.372876 H -1.134041 -2.183176 -0.119732 Water-30water-NPT-pos-1_01779 FINAL SINGLE POINT ENERGY -76.375794082565 Magnitude (Debye) : 1.90756 O -0.273286 -2.257346 -0.440116 H 0.264904 -2.097828 0.357043 H -1.172833 -2.238312 -0.126591 Water-30water-NPT-pos-1_01780 FINAL SINGLE POINT ENERGY -76.374390174559 Magnitude (Debye) : 1.88190 O -0.266751 -2.251965 -0.436391 H 0.254057 -2.066488 0.336655 H -1.217044 -2.293975 -0.134227 Water-30water-NPT-pos-1_01781 FINAL SINGLE POINT ENERGY -76.370105216076 Magnitude (Debye) : 1.85497 O -0.261129 -2.246633 -0.432780 H 0.246885 -2.035581 0.321180 H -1.248433 -2.349283 -0.147352 Water-30water-NPT-pos-1_01782 FINAL SINGLE POINT ENERGY -76.367894007543 Magnitude (Debye) : 1.82386 O -0.257339 -2.241642 -0.429665 H 0.246946 -2.002985 0.318248 H -1.256245 -2.402021 -0.167544 Water-30water-NPT-pos-1_01783 FINAL SINGLE POINT ENERGY -76.369330386996 Magnitude (Debye) : 1.78692 O -0.255541 -2.237172 -0.427125 H 0.253128 -1.968429 0.328339 H -1.237009 -2.450095 -0.193878 Water-30water-NPT-pos-1_01784 FINAL SINGLE POINT ENERGY -76.371642727717 Magnitude (Debye) : 1.74680 O -0.255190 -2.233173 -0.424903 H 0.259791 -1.934279 0.344904 H -1.193867 -2.492571 -0.223607 Water-30water-NPT-pos-1_01785 FINAL SINGLE POINT ENERGY -76.371298592463 Magnitude (Debye) : 1.70954 O -0.255229 -2.229365 -0.422720 H 0.260511 -1.904082 0.359713 H -1.137317 -2.530916 -0.252578 Water-30water-NPT-pos-1_01786 FINAL SINGLE POINT ENERGY -76.368358348670 Magnitude (Debye) : 1.68048 O -0.254257 -2.225241 -0.420506 H 0.251075 -1.880750 0.367097 H -1.085533 -2.570426 -0.275832 Water-30water-NPT-pos-1_01787 FINAL SINGLE POINT ENERGY -76.368446685213 Magnitude (Debye) : 1.66330 O -0.251069 -2.220225 -0.418380 H 0.230422 -1.865537 0.365516 H -1.056814 -2.618945 -0.289433 Water-30water-NPT-pos-1_01788 FINAL SINGLE POINT ENERGY -76.371519427442 Magnitude (Debye) : 1.66479 O -0.245728 -2.214211 -0.416532 H 0.200624 -1.857512 0.358091 H -1.052443 -2.678886 -0.293055 Water-30water-NPT-pos-1_01789 FINAL SINGLE POINT ENERGY -76.371167594214 Magnitude (Debye) : 1.69004 O -0.239578 -2.207866 -0.415250 H 0.166381 -1.853410 0.352505 H -1.055952 -2.742786 -0.289386 Water-30water-NPT-pos-1_01790 FINAL SINGLE POINT ENERGY -76.368427781381 Magnitude (Debye) : 1.73237 O -0.234038 -2.202126 -0.414940 H 0.133199 -1.848676 0.358554 H -1.050470 -2.800322 -0.281482 Water-30water-NPT-pos-1_01791 FINAL SINGLE POINT ENERGY -76.368176665739 Magnitude (Debye) : 1.78002 O -0.229880 -2.197642 -0.415782 H 0.103920 -1.840520 0.381741 H -1.026783 -2.844183 -0.271753 Water-30water-NPT-pos-1_01792 FINAL SINGLE POINT ENERGY -76.370795740494 Magnitude (Debye) : 1.82651 O -0.227158 -2.194540 -0.417391 H 0.076976 -1.830428 0.417784 H -0.982656 -2.871301 -0.261846 Water-30water-NPT-pos-1_01793 FINAL SINGLE POINT ENERGY -76.373481528912 Magnitude (Debye) : 1.86952 O -0.225465 -2.192507 -0.419004 H 0.049048 -1.822538 0.455672 H -0.921306 -2.883044 -0.252607 Water-30water-NPT-pos-1_01794 FINAL SINGLE POINT ENERGY -76.373846919167 Magnitude (Debye) : 1.90718 O -0.224158 -2.190929 -0.419951 H 0.018137 -1.820313 0.484708 H -0.850946 -2.886155 -0.243831 Water-30water-NPT-pos-1_01795 FINAL SINGLE POINT ENERGY -76.372180640449 Magnitude (Debye) : 1.93859 O -0.222469 -2.188930 -0.419906 H -0.015724 -1.824927 0.498385 H -0.783834 -2.893449 -0.233947 Water-30water-NPT-pos-1_01796 FINAL SINGLE POINT ENERGY -76.372592489448 Magnitude (Debye) : 1.96549 O -0.219808 -2.185675 -0.418904 H -0.051066 -1.835073 0.495478 H -0.730845 -2.919301 -0.220875 Water-30water-NPT-pos-1_01797 FINAL SINGLE POINT ENERGY -76.374897788372 Magnitude (Debye) : 1.99055 O -0.216294 -2.181147 -0.417165 H -0.085731 -1.847212 0.480399 H -0.692440 -2.967121 -0.205149 Water-30water-NPT-pos-1_01798 FINAL SINGLE POINT ENERGY -76.373854764042 Magnitude (Debye) : 2.01306 O -0.212648 -2.176391 -0.415018 H -0.117561 -1.856103 0.463007 H -0.659582 -3.025132 -0.190936 Water-30water-NPT-pos-1_01799 FINAL SINGLE POINT ENERGY -76.370437106107 Magnitude (Debye) : 2.02884 O -0.209536 -2.172722 -0.412925 H -0.145243 -1.856266 0.455572 H -0.623384 -3.077693 -0.182778 Water-30water-NPT-pos-1_01800 FINAL SINGLE POINT ENERGY -76.369328406619 Magnitude (Debye) : 2.03301 O -0.207249 -2.171011 -0.411135 H -0.169004 -1.844916 0.464943 H -0.579287 -3.113742 -0.183299 Water-30water-NPT-pos-1_01801 FINAL SINGLE POINT ENERGY -76.371024771880 Magnitude (Debye) : 2.02184 O -0.205773 -2.171457 -0.409319 H -0.190173 -1.824131 0.486473 H -0.526447 -3.128275 -0.192970 Water-30water-NPT-pos-1_01802 FINAL SINGLE POINT ENERGY -76.373216740812 Magnitude (Debye) : 1.99402 O -0.204938 -2.173696 -0.406819 H -0.209961 -1.799334 0.508435 H -0.466530 -3.122128 -0.210389 Water-30water-NPT-pos-1_01803 FINAL SINGLE POINT ENERGY -76.373941383981 Magnitude (Debye) : 1.95148 O -0.204501 -2.176939 -0.403147 H -0.228952 -1.776194 0.520223 H -0.402959 -3.102606 -0.232537 Water-30water-NPT-pos-1_01804 FINAL SINGLE POINT ENERGY -76.372764291081 Magnitude (Debye) : 1.89910 O -0.204200 -2.180032 -0.398199 H -0.247312 -1.758801 0.516203 H -0.339947 -3.084245 -0.255201 Water-30water-NPT-pos-1_01805 FINAL SINGLE POINT ENERGY -76.372750949962 Magnitude (Debye) : 1.84351 O -0.203858 -2.181751 -0.392211 H -0.265139 -1.748971 0.496338 H -0.280352 -3.084562 -0.274340 Water-30water-NPT-pos-1_01806 FINAL SINGLE POINT ENERGY -76.374659543603 Magnitude (Debye) : 1.79270 O -0.203487 -2.181720 -0.385630 H -0.282791 -1.745765 0.466305 H -0.223792 -3.110004 -0.288260 Water-30water-NPT-pos-1_01807 FINAL SINGLE POINT ENERGY -76.373422919415 Magnitude (Debye) : 1.75458 O -0.203142 -2.180928 -0.379110 H -0.301218 -1.745198 0.437324 H -0.168694 -3.148276 -0.297672 Water-30water-NPT-pos-1_01808 FINAL SINGLE POINT ENERGY -76.369432882554 Magnitude (Debye) : 1.73063 O -0.202728 -2.180872 -0.373450 H -0.322029 -1.741540 0.422934 H -0.115198 -3.180912 -0.303559 Water-30water-NPT-pos-1_01809 FINAL SINGLE POINT ENERGY -76.367682033053 Magnitude (Debye) : 1.71546 O -0.202082 -2.182524 -0.369097 H -0.346466 -1.732020 0.430241 H -0.064866 -3.195089 -0.306224 Water-30water-NPT-pos-1_01810 FINAL SINGLE POINT ENERGY -76.368492084343 Magnitude (Debye) : 1.70580 O -0.201156 -2.185947 -0.365729 H -0.373782 -1.720711 0.453606 H -0.019358 -3.185820 -0.305419 Water-30water-NPT-pos-1_01811 FINAL SINGLE POINT ENERGY -76.369635989917 Magnitude (Debye) : 1.70349 O -0.200072 -2.190542 -0.362601 H -0.401385 -1.715339 0.480535 H 0.020533 -3.155076 -0.300606 Water-30water-NPT-pos-1_01812 FINAL SINGLE POINT ENERGY -76.369897366342 Magnitude (Debye) : 1.71028 O -0.199076 -2.195381 -0.359088 H -0.426447 -1.722053 0.500372 H 0.055763 -3.111609 -0.291123 Water-30water-NPT-pos-1_01813 FINAL SINGLE POINT ENERGY -76.369514833934 Magnitude (Debye) : 1.72529 O -0.198519 -2.199354 -0.354889 H -0.447077 -1.743377 0.507551 H 0.089930 -3.070688 -0.276198 Water-30water-NPT-pos-1_01814 FINAL SINGLE POINT ENERGY -76.371218129296 Magnitude (Debye) : 1.74801 O -0.198778 -2.201493 -0.350042 H -0.462920 -1.778177 0.501943 H 0.128536 -3.048692 -0.255133 Water-30water-NPT-pos-1_01815 FINAL SINGLE POINT ENERGY -76.374559832472 Magnitude (Debye) : 1.78185 O -0.199929 -2.201752 -0.344871 H -0.475606 -1.822093 0.489082 H 0.174279 -3.050191 -0.228381 Water-30water-NPT-pos-1_01816 FINAL SINGLE POINT ENERGY -76.374716619418 Magnitude (Debye) : 1.82826 O -0.201501 -2.201226 -0.339906 H -0.488944 -1.868523 0.479874 H 0.223196 -3.063782 -0.198618 Water-30water-NPT-pos-1_01817 FINAL SINGLE POINT ENERGY -76.372702102544 Magnitude (Debye) : 1.88079 O -0.202762 -2.201226 -0.335677 H -0.507710 -1.911379 0.486418 H 0.268112 -3.074254 -0.169821 Water-30water-NPT-pos-1_01818 FINAL SINGLE POINT ENERGY -76.372194088319 Magnitude (Debye) : 1.93015 O -0.203236 -2.202468 -0.332218 H -0.534083 -1.948968 0.512503 H 0.303241 -3.071785 -0.145592 Water-30water-NPT-pos-1_01819 FINAL SINGLE POINT ENERGY -76.372580326505 Magnitude (Debye) : 1.96970 O -0.202934 -2.204997 -0.328844 H -0.565384 -1.984069 0.549385 H 0.325733 -3.052970 -0.128253 Water-30water-NPT-pos-1_01820 FINAL SINGLE POINT ENERGY -76.372530057223 Magnitude (Debye) : 1.99560 O -0.202219 -2.208498 -0.324657 H -0.596591 -2.020010 0.583650 H 0.335947 -3.019751 -0.118610 Water-30water-NPT-pos-1_01821 FINAL SINGLE POINT ENERGY -76.371678633382 Magnitude (Debye) : 2.00644 O -0.201625 -2.212455 -0.319060 H -0.623567 -2.058390 0.605140 H 0.337900 -2.979109 -0.115830 Water-30water-NPT-pos-1_01822 FINAL SINGLE POINT ENERGY -76.370334740047 Magnitude (Debye) : 2.00380 O -0.201811 -2.216157 -0.311895 H -0.644249 -2.099148 0.609073 H 0.339673 -2.942868 -0.117474 Water-30water-NPT-pos-1_01823 FINAL SINGLE POINT ENERGY -76.371032714693 Magnitude (Debye) : 1.99230 O -0.203410 -2.218875 -0.303362 H -0.658691 -2.141211 0.595662 H 0.351203 -2.924041 -0.120560 Water-30water-NPT-pos-1_01824 FINAL SINGLE POINT ENERGY -76.374332959409 Magnitude (Debye) : 1.97818 O -0.206571 -2.220389 -0.293835 H -0.669100 -2.183120 0.569810 H 0.377014 -2.927516 -0.124175 Water-30water-NPT-pos-1_01825 FINAL SINGLE POINT ENERGY -76.375531401704 Magnitude (Debye) : 1.96625 O -0.210627 -2.221244 -0.283798 H -0.680046 -2.223708 0.541006 H 0.411217 -2.945358 -0.130441 Water-30water-NPT-pos-1_01826 FINAL SINGLE POINT ENERGY -76.373548411255 Magnitude (Debye) : 1.95745 O -0.214484 -2.222226 -0.273868 H -0.697723 -2.262832 0.521255 H 0.443019 -2.964805 -0.141939 Water-30water-NPT-pos-1_01827 FINAL SINGLE POINT ENERGY -76.372284445267 Magnitude (Debye) : 1.94885 O -0.217296 -2.223852 -0.264498 H -0.726349 -2.301510 0.518411 H 0.463715 -2.976333 -0.159702 Water-30water-NPT-pos-1_01828 FINAL SINGLE POINT ENERGY -76.372804518856 Magnitude (Debye) : 1.93657 O -0.218889 -2.226330 -0.255568 H -0.763718 -2.340677 0.529755 H 0.468950 -2.975520 -0.183153 Water-30water-NPT-pos-1_01829 FINAL SINGLE POINT ENERGY -76.373260491265 Magnitude (Debye) : 1.91885 O -0.219700 -2.229658 -0.246541 H -0.802243 -2.379985 0.545131 H 0.458681 -2.962566 -0.210708 Water-30water-NPT-pos-1_01830 FINAL SINGLE POINT ENERGY -76.372618722152 Magnitude (Debye) : 1.89657 O -0.220460 -2.233620 -0.236917 H -0.833962 -2.418143 0.554791 H 0.437152 -2.942122 -0.240486 Water-30water-NPT-pos-1_01831 FINAL SINGLE POINT ENERGY -76.371223555848 Magnitude (Debye) : 1.87245 O -0.222000 -2.237740 -0.226421 H -0.853588 -2.453799 0.553070 H 0.412839 -2.923254 -0.271144 Water-30water-NPT-pos-1_01832 FINAL SINGLE POINT ENERGY -76.371422315744 Magnitude (Debye) : 1.85053 O -0.225049 -2.241393 -0.214970 H -0.859229 -2.486128 0.538555 H 0.396035 -2.916965 -0.302672 Water-30water-NPT-pos-1_01833 FINAL SINGLE POINT ENERGY -76.374246541500 Magnitude (Debye) : 1.83683 O -0.229788 -2.244221 -0.202679 H -0.852533 -2.515297 0.513745 H 0.391948 -2.928834 -0.335995 Water-30water-NPT-pos-1_01834 FINAL SINGLE POINT ENERGY -76.375594100637 Magnitude (Debye) : 1.83787 O -0.235527 -2.246417 -0.189997 H -0.839077 -2.543149 0.485155 H 0.395879 -2.953608 -0.370914 Water-30water-NPT-pos-1_01835 FINAL SINGLE POINT ENERGY -76.373355761826 Magnitude (Debye) : 1.85491 O -0.241051 -2.248397 -0.177707 H -0.827940 -2.573627 0.462640 H 0.398256 -2.980277 -0.405313 Water-30water-NPT-pos-1_01836 FINAL SINGLE POINT ENERGY -76.371490769430 Magnitude (Debye) : 1.88218 O -0.245314 -2.250439 -0.166558 H -0.827719 -2.611268 0.454989 H 0.391539 -2.999552 -0.436478 Water-30water-NPT-pos-1_01837 FINAL SINGLE POINT ENERGY -76.372298552895 Magnitude (Debye) : 1.91204 O -0.248015 -2.252787 -0.156728 H -0.839530 -2.656929 0.462762 H 0.372388 -3.006464 -0.462312 Water-30water-NPT-pos-1_01838 FINAL SINGLE POINT ENERGY -76.373441453234 Magnitude (Debye) : 1.93895 O -0.249626 -2.255780 -0.147769 H -0.856148 -2.705806 0.478000 H 0.341291 -3.000251 -0.481956 Water-30water-NPT-pos-1_01839 FINAL SINGLE POINT ENERGY -76.373306444667 Magnitude (Debye) : 1.95923 O -0.250946 -2.259653 -0.139033 H -0.868621 -2.750799 0.491427 H 0.302052 -2.984125 -0.496341 Water-30water-NPT-pos-1_01840 FINAL SINGLE POINT ENERGY -76.372239932271 Magnitude (Debye) : 1.97109 O -0.252769 -2.264324 -0.129939 H -0.871023 -2.786102 0.497170 H 0.261408 -2.965265 -0.508759 Water-30water-NPT-pos-1_01841 FINAL SINGLE POINT ENERGY -76.372023997371 Magnitude (Debye) : 1.97525 O -0.255731 -2.269402 -0.120033 H -0.861362 -2.808590 0.493416 H 0.227465 -2.953284 -0.524604 Water-30water-NPT-pos-1_01842 FINAL SINGLE POINT ENERGY -76.374049804646 Magnitude (Debye) : 1.97484 O -0.260061 -2.274474 -0.109145 H -0.841310 -2.818302 0.481998 H 0.205590 -2.954843 -0.548543 Water-30water-NPT-pos-1_01843 FINAL SINGLE POINT ENERGY -76.375556120479 Magnitude (Debye) : 1.97381 O -0.265341 -2.279424 -0.097650 H -0.816149 -2.819027 0.468342 H 0.194546 -2.967817 -0.580180 Water-30water-NPT-pos-1_01844 FINAL SINGLE POINT ENERGY -76.373715943987 Magnitude (Debye) : 1.97433 O -0.270650 -2.284304 -0.086466 H -0.794342 -2.818497 0.461211 H 0.188342 -2.983357 -0.613904 Water-30water-NPT-pos-1_01845 FINAL SINGLE POINT ENERGY -76.371615689234 Magnitude (Debye) : 1.97526 O -0.275064 -2.289086 -0.076601 H -0.784357 -2.825592 0.469698 H 0.180968 -2.992747 -0.642911 Water-30water-NPT-pos-1_01846 FINAL SINGLE POINT ENERGY -76.372335889402 Magnitude (Debye) : 1.97290 O -0.278223 -2.293876 -0.068536 H -0.788135 -2.843376 0.496407 H 0.168732 -2.991028 -0.662248 Water-30water-NPT-pos-1_01847 FINAL SINGLE POINT ENERGY -76.373678229686 Magnitude (Debye) : 1.96360 O -0.280472 -2.299080 -0.061982 H -0.799037 -2.866049 0.534681 H 0.150496 -2.977357 -0.669851 Water-30water-NPT-pos-1_01848 FINAL SINGLE POINT ENERGY -76.373632608061 Magnitude (Debye) : 1.94574 O -0.282470 -2.305060 -0.056229 H -0.807891 -2.884745 0.574501 H 0.127528 -2.954674 -0.666987 Water-30water-NPT-pos-1_01849 FINAL SINGLE POINT ENERGY -76.372432898434 Magnitude (Debye) : 1.91993 O -0.284866 -2.311815 -0.050471 H -0.808153 -2.893043 0.608112 H 0.103453 -2.929574 -0.658696 Water-30water-NPT-pos-1_01850 FINAL SINGLE POINT ENERGY -76.371710824831 Magnitude (Debye) : 1.88829 O -0.288180 -2.318955 -0.043940 H -0.797007 -2.888316 0.631523 H 0.083554 -2.911256 -0.653223 Water-30water-NPT-pos-1_01851 FINAL SINGLE POINT ENERGY -76.373368340357 Magnitude (Debye) : 1.85428 O -0.292656 -2.325960 -0.036158 H -0.775008 -2.871550 0.644497 H 0.072120 -2.907378 -0.658046 Water-30water-NPT-pos-1_01852 FINAL SINGLE POINT ENERGY -76.375425006933 Magnitude (Debye) : 1.82345 O -0.298043 -2.332518 -0.027369 H -0.745866 -2.847328 0.650927 H 0.068829 -2.918329 -0.673428 Water-30water-NPT-pos-1_01853 FINAL SINGLE POINT ENERGY -76.374183225554 Magnitude (Debye) : 1.80146 O -0.303628 -2.338531 -0.018608 H -0.716097 -2.823628 0.659391 H 0.068910 -2.937440 -0.691738 Water-30water-NPT-pos-1_01854 FINAL SINGLE POINT ENERGY -76.371700806007 Magnitude (Debye) : 1.78965 O -0.308623 -2.343905 -0.011167 H -0.692758 -2.809356 0.680861 H 0.066939 -2.956859 -0.703618 Water-30water-NPT-pos-1_01855 FINAL SINGLE POINT ENERGY -76.371796904149 Magnitude (Debye) : 1.78561 O -0.312649 -2.348697 -0.005772 H -0.678342 -2.808318 0.720409 H 0.059426 -2.971537 -0.702768 Water-30water-NPT-pos-1_01856 FINAL SINGLE POINT ENERGY -76.372780898789 Magnitude (Debye) : 1.78817 O -0.315907 -2.353259 -0.002113 H -0.668665 -2.816005 0.771065 H 0.045363 -2.980028 -0.687238 Water-30water-NPT-pos-1_01857 FINAL SINGLE POINT ENERGY -76.372340895832 Magnitude (Debye) : 1.79740 O -0.318872 -2.357956 0.000765 H -0.657532 -2.824481 0.819979 H 0.026070 -2.984313 -0.659408 Water-30water-NPT-pos-1_01858 FINAL SINGLE POINT ENERGY -76.370956073673 Magnitude (Debye) : 1.81164 O -0.322017 -2.362855 0.003911 H -0.640946 -2.827552 0.856802 H 0.004880 -2.989625 -0.625635 Water-30water-NPT-pos-1_01859 FINAL SINGLE POINT ENERGY -76.370719460942 Magnitude (Debye) : 1.82780 O -0.325700 -2.367717 0.008193 H -0.617765 -2.822081 0.876433 H -0.013820 -3.003353 -0.594529 Water-30water-NPT-pos-1_01860 FINAL SINGLE POINT ENERGY -76.373132951500 Magnitude (Debye) : 1.84409 O -0.330059 -2.372236 0.014003 H -0.589059 -2.807774 0.878977 H -0.026927 -3.031027 -0.572424 Water-30water-NPT-pos-1_01861 FINAL SINGLE POINT ENERGY -76.375749932575 Magnitude (Debye) : 1.86133 O -0.334891 -2.376362 0.020960 H -0.557522 -2.787071 0.869878 H -0.034953 -3.071178 -0.558806 Water-30water-NPT-pos-1_01862 FINAL SINGLE POINT ENERGY -76.375069007693 Magnitude (Debye) : 1.88050 O -0.339742 -2.380275 0.027977 H -0.526923 -2.765039 0.860288 H -0.041257 -3.115787 -0.547709 Water-30water-NPT-pos-1_01863 FINAL SINGLE POINT ENERGY -76.372883254624 Magnitude (Debye) : 1.90074 O -0.344154 -2.384142 0.033744 H -0.500864 -2.747842 0.864597 H -0.049349 -3.155759 -0.532899 Water-30water-NPT-pos-1_01864 FINAL SINGLE POINT ENERGY -76.373138595285 Magnitude (Debye) : 1.92019 O -0.347899 -2.388138 0.037496 H -0.480708 -2.738476 0.891235 H -0.061327 -3.184902 -0.510808 Water-30water-NPT-pos-1_01865 FINAL SINGLE POINT ENERGY -76.374482240074 Magnitude (Debye) : 1.93721 O -0.351035 -2.392566 0.039559 H -0.465067 -2.733816 0.934449 H -0.077649 -3.201087 -0.480916 Water-30water-NPT-pos-1_01866 FINAL SINGLE POINT ENERGY -76.374106462279 Magnitude (Debye) : 1.95015 O -0.353762 -2.397653 0.040966 H -0.451947 -2.727913 0.980030 H -0.097325 -3.206406 -0.445440 Water-30water-NPT-pos-1_01867 FINAL SINGLE POINT ENERGY -76.372206691328 Magnitude (Debye) : 1.95727 O -0.356305 -2.403297 0.042794 H -0.440344 -2.716250 1.015552 H -0.118172 -3.207141 -0.408932 Water-30water-NPT-pos-1_01868 FINAL SINGLE POINT ENERGY -76.370931227578 Magnitude (Debye) : 1.95733 O -0.358875 -2.409069 0.045847 H -0.430214 -2.696869 1.034182 H -0.137421 -3.212517 -0.377122 Water-30water-NPT-pos-1_01869 FINAL SINGLE POINT ENERGY -76.372313087094 Magnitude (Debye) : 1.94999 O -0.361598 -2.414501 0.050494 H -0.421933 -2.669952 1.034520 H -0.153091 -3.230237 -0.354166 Water-30water-NPT-pos-1_01870 FINAL SINGLE POINT ENERGY -76.375105057044 Magnitude (Debye) : 1.93608 O -0.364447 -2.419476 0.056499 H -0.415931 -2.637339 1.020197 H -0.165365 -3.260497 -0.339845 Water-30water-NPT-pos-1_01871 FINAL SINGLE POINT ENERGY -76.375811875086 Magnitude (Debye) : 1.91761 O -0.367270 -2.424269 0.063035 H -0.412584 -2.602123 1.000168 H -0.176210 -3.295632 -0.330035 Water-30water-NPT-pos-1_01872 FINAL SINGLE POINT ENERGY -76.374096035727 Magnitude (Debye) : 1.89713 O -0.369907 -2.429232 0.068929 H -0.412232 -2.567841 0.987909 H -0.187699 -3.325890 -0.319801 Water-30water-NPT-pos-1_01873 FINAL SINGLE POINT ENERGY -76.373467468439 Magnitude (Debye) : 1.87704 O -0.372269 -2.434598 0.073186 H -0.415063 -2.536951 0.995454 H -0.200973 -3.344404 -0.305596 Water-30water-NPT-pos-1_01874 FINAL SINGLE POINT ENERGY -76.374699297941 Magnitude (Debye) : 1.85971 O -0.374376 -2.440438 0.075673 H -0.420805 -2.509806 1.023350 H -0.216067 -3.349049 -0.285901 Water-30water-NPT-pos-1_01875 FINAL SINGLE POINT ENERGY -76.374691296746 Magnitude (Debye) : 1.84788 O -0.376343 -2.446585 0.077168 H -0.428710 -2.485865 1.059855 H -0.232100 -3.342825 -0.261286 Water-30water-NPT-pos-1_01876 FINAL SINGLE POINT ENERGY -76.372416198186 Magnitude (Debye) : 1.84302 O -0.378339 -2.452564 0.078725 H -0.437923 -2.465188 1.090828 H -0.247545 -3.333615 -0.234228 Water-30water-NPT-pos-1_01877 FINAL SINGLE POINT ENERGY -76.370333537574 Magnitude (Debye) : 1.84406 O -0.380535 -2.457703 0.081178 H -0.447767 -2.448442 1.106671 H -0.260705 -3.332120 -0.208168 Water-30water-NPT-pos-1_01878 FINAL SINGLE POINT ENERGY -76.371244243249 Magnitude (Debye) : 1.84880 O -0.383038 -2.461515 0.084914 H -0.457789 -2.436301 1.103656 H -0.270568 -3.346021 -0.185352 Water-30water-NPT-pos-1_01879 FINAL SINGLE POINT ENERGY -76.374146163781 Magnitude (Debye) : 1.85659 O -0.385845 -2.464099 0.089772 H -0.467783 -2.428997 1.083588 H -0.277443 -3.373671 -0.165042 Water-30water-NPT-pos-1_01880 FINAL SINGLE POINT ENERGY -76.375518202471 Magnitude (Debye) : 1.86797 O -0.388862 -2.466079 0.095106 H -0.477942 -2.426090 1.053951 H -0.282511 -3.405353 -0.144536 Water-30water-NPT-pos-1_01881 FINAL SINGLE POINT ENERGY -76.374297808298 Magnitude (Debye) : 1.88297 O -0.391955 -2.468167 0.099939 H -0.489089 -2.426406 1.027791 H -0.286856 -3.430341 -0.121541 Water-30water-NPT-pos-1_01882 FINAL SINGLE POINT ENERGY -76.373506583795 Magnitude (Debye) : 1.90127 O -0.394995 -2.470838 0.103297 H -0.502528 -2.428378 1.019640 H -0.290965 -3.441863 -0.095297 Water-30water-NPT-pos-1_01883 FINAL SINGLE POINT ENERGY -76.375051243584 Magnitude (Debye) : 1.92310 O -0.397934 -2.474213 0.104855 H -0.518971 -2.430838 1.035291 H -0.294690 -3.438674 -0.066503 Water-30water-NPT-pos-1_01884 FINAL SINGLE POINT ENERGY -76.375769809543 Magnitude (Debye) : 1.94835 O -0.400866 -2.478030 0.105253 H -0.537502 -2.433511 1.066219 H -0.297341 -3.425170 -0.036907 Water-30water-NPT-pos-1_01885 FINAL SINGLE POINT ENERGY -76.373606362275 Magnitude (Debye) : 1.97501 O -0.403991 -2.481724 0.105560 H -0.556179 -2.436626 1.097717 H -0.297781 -3.410525 -0.008766 Water-30water-NPT-pos-1_01886 FINAL SINGLE POINT ENERGY -76.370992430925 Magnitude (Debye) : 1.99981 O -0.407512 -2.484656 0.106628 H -0.573245 -2.440398 1.118203 H -0.294712 -3.405377 0.015949 Water-30water-NPT-pos-1_01887 FINAL SINGLE POINT ENERGY -76.370802941363 Magnitude (Debye) : 2.01976 O -0.411555 -2.486506 0.108875 H -0.587674 -2.444816 1.121930 H -0.287346 -3.415292 0.036354 Water-30water-NPT-pos-1_01888 FINAL SINGLE POINT ENERGY -76.372466787585 Magnitude (Debye) : 2.03263 O -0.416118 -2.487553 0.112303 H -0.599259 -2.449556 1.108546 H -0.276045 -3.436327 0.052656 Water-30water-NPT-pos-1_01889 FINAL SINGLE POINT ENERGY -76.373658054765 Magnitude (Debye) : 2.03702 O -0.421071 -2.488458 0.116575 H -0.608704 -2.453949 1.082678 H -0.262128 -3.458499 0.065413 Water-30water-NPT-pos-1_01890 FINAL SINGLE POINT ENERGY -76.373233507502 Magnitude (Debye) : 2.03294 O -0.426203 -2.489851 0.121045 H -0.617798 -2.457051 1.053928 H -0.247090 -3.472352 0.074992 Water-30water-NPT-pos-1_01891 FINAL SINGLE POINT ENERGY -76.372446066726 Magnitude (Debye) : 2.02232 O -0.431264 -2.492102 0.124866 H -0.629260 -2.457866 1.035312 H -0.231982 -3.472549 0.081516 Water-30water-NPT-pos-1_01892 FINAL SINGLE POINT ENERGY -76.373519371757 Magnitude (Debye) : 2.00822 O -0.436073 -2.495250 0.127383 H -0.645451 -2.455793 1.036833 H -0.217113 -3.458699 0.085019 Water-30water-NPT-pos-1_01893 FINAL SINGLE POINT ENERGY -76.375217472764 Magnitude (Debye) : 1.99337 O -0.440661 -2.498997 0.128653 H -0.666349 -2.451161 1.057228 H -0.201843 -3.435253 0.085590 Water-30water-NPT-pos-1_01894 FINAL SINGLE POINT ENERGY -76.374669152779 Magnitude (Debye) : 1.97921 O -0.445292 -2.502752 0.129367 H -0.689361 -2.445371 1.085114 H -0.184445 -3.410707 0.083422 Water-30water-NPT-pos-1_01895 FINAL SINGLE POINT ENERGY -76.372695413845 Magnitude (Debye) : 1.96581 O -0.450317 -2.505827 0.130290 H -0.711232 -2.440412 1.107874 H -0.162516 -3.394616 0.078842 Water-30water-NPT-pos-1_01896 FINAL SINGLE POINT ENERGY -76.372025110779 Magnitude (Debye) : 1.95227 O -0.455973 -2.507821 0.131900 H -0.729508 -2.438193 1.117216 H -0.134590 -3.391832 0.072472 Water-30water-NPT-pos-1_01897 FINAL SINGLE POINT ENERGY -76.372992882655 Magnitude (Debye) : 1.93788 O -0.462241 -2.508883 0.134311 H -0.742992 -2.440055 1.110140 H -0.101964 -3.398669 0.065413 Water-30water-NPT-pos-1_01898 FINAL SINGLE POINT ENERGY -76.374152636413 Magnitude (Debye) : 1.92306 O -0.468857 -2.509539 0.137309 H -0.751899 -2.446510 1.088650 H -0.068391 -3.406065 0.059080 Water-30water-NPT-pos-1_01899 FINAL SINGLE POINT ENERGY -76.374403657587 Magnitude (Debye) : 1.90902 O -0.475429 -2.510328 0.140378 H -0.758063 -2.457204 1.059722 H -0.038044 -3.405528 0.054686 Water-30water-NPT-pos-1_01900 FINAL SINGLE POINT ENERGY -76.373895274598 Magnitude (Debye) : 1.89725 O -0.481548 -2.511587 0.142766 H -0.764963 -2.471175 1.034780 H -0.013838 -3.392412 0.052856 Water-30water-NPT-pos-1_01901 FINAL SINGLE POINT ENERGY -76.374338422621 Magnitude (Debye) : 1.88964 O -0.486904 -2.513368 0.143738 H -0.776546 -2.487474 1.025678 H 0.003387 -3.366652 0.053499 Water-30water-NPT-pos-1_01902 FINAL SINGLE POINT ENERGY -76.375834907189 Magnitude (Debye) : 1.88864 O -0.491497 -2.515424 0.143105 H -0.794445 -2.505794 1.036321 H 0.015316 -3.332660 0.055873 Water-30water-NPT-pos-1_01903 FINAL SINGLE POINT ENERGY -76.375700704603 Magnitude (Debye) : 1.89565 O -0.495743 -2.517267 0.141436 H -0.816396 -2.526335 1.058976 H 0.026266 -3.298557 0.058800 Water-30water-NPT-pos-1_01904 FINAL SINGLE POINT ENERGY -76.373789917740 Magnitude (Debye) : 1.90906 O -0.500266 -2.518364 0.139608 H -0.838200 -2.549187 1.081072 H 0.041889 -3.273305 0.061069 Water-30water-NPT-pos-1_01905 FINAL SINGLE POINT ENERGY -76.372613918321 Magnitude (Debye) : 1.92502 O -0.505499 -2.518471 0.138290 H -0.856264 -2.574072 1.092725 H 0.065524 -3.261341 0.062032 Water-30water-NPT-pos-1_01906 FINAL SINGLE POINT ENERGY -76.372825489821 Magnitude (Debye) : 1.94003 O -0.511425 -2.517828 0.137776 H -0.868653 -2.600455 1.089179 H 0.094972 -3.259250 0.061883 Water-30water-NPT-pos-1_01907 FINAL SINGLE POINT ENERGY -76.373526261952 Magnitude (Debye) : 1.95179 O -0.517653 -2.516961 0.138022 H -0.875250 -2.627720 1.070571 H 0.123931 -3.258942 0.061222 Water-30water-NPT-pos-1_01908 FINAL SINGLE POINT ENERGY -76.374136882757 Magnitude (Debye) : 1.95892 O -0.523676 -2.516339 0.138720 H -0.877807 -2.655419 1.041450 H 0.146032 -3.253029 0.060450 Water-30water-NPT-pos-1_01909 FINAL SINGLE POINT ENERGY -76.374437866862 Magnitude (Debye) : 1.96096 O -0.529034 -2.516173 0.139348 H -0.879877 -2.683642 1.010257 H 0.157479 -3.237532 0.059481 Water-30water-NPT-pos-1_01910 FINAL SINGLE POINT ENERGY -76.374820744446 Magnitude (Debye) : 1.95898 O -0.533429 -2.516384 0.139302 H -0.885993 -2.713246 0.987131 H 0.158031 -3.212386 0.057732 Water-30water-NPT-pos-1_01911 FINAL SINGLE POINT ENERGY -76.375517657704 Magnitude (Debye) : 1.95578 O -0.536889 -2.516672 0.138242 H -0.899369 -2.745124 0.978541 H 0.151324 -3.181321 0.054224 Water-30water-NPT-pos-1_01912 FINAL SINGLE POINT ENERGY -76.375292458009 Magnitude (Debye) : 1.95431 O -0.539901 -2.516656 0.136379 H -0.919478 -2.778689 0.982439 H 0.144563 -3.151223 0.047760 Water-30water-NPT-pos-1_01913 FINAL SINGLE POINT ENERGY -76.373981238969 Magnitude (Debye) : 1.95542 O -0.543234 -2.516036 0.134326 H -0.942448 -2.811596 0.990379 H 0.146074 -3.129618 0.037278 Water-30water-NPT-pos-1_01914 FINAL SINGLE POINT ENERGY -76.373133603537 Magnitude (Debye) : 1.95708 O -0.547431 -2.514783 0.132656 H -0.963615 -2.841084 0.993659 H 0.159872 -3.119822 0.022525 Water-30water-NPT-pos-1_01915 FINAL SINGLE POINT ENERGY -76.372912570480 Magnitude (Debye) : 1.95608 O -0.552458 -2.513226 0.131650 H -0.979430 -2.865189 0.986904 H 0.181960 -3.118267 0.004589 Water-30water-NPT-pos-1_01916 FINAL SINGLE POINT ENERGY -76.372934440512 Magnitude (Debye) : 1.95017 O -0.557862 -2.511830 0.131278 H -0.988194 -2.883191 0.968641 H 0.203498 -3.117782 -0.014489 Water-30water-NPT-pos-1_01917 FINAL SINGLE POINT ENERGY -76.373521373933 Magnitude (Debye) : 1.93859 O -0.563114 -2.510902 0.131283 H -0.990293 -2.895747 0.940937 H 0.216421 -3.112301 -0.032675 Water-30water-NPT-pos-1_01918 FINAL SINGLE POINT ENERGY -76.374604744231 Magnitude (Debye) : 1.92193 O -0.567793 -2.510463 0.131246 H -0.988233 -2.905030 0.909045 H 0.216394 -3.098912 -0.048639 Water-30water-NPT-pos-1_01919 FINAL SINGLE POINT ENERGY -76.375518849482 Magnitude (Debye) : 1.90250 O -0.571656 -2.510243 0.130669 H -0.986208 -2.914609 0.880594 H 0.203612 -3.078101 -0.062110 Water-30water-NPT-pos-1_01920 FINAL SINGLE POINT ENERGY -76.375831039708 Magnitude (Debye) : 1.88496 O -0.574748 -2.509783 0.129162 H -0.988488 -2.928268 0.862841 H 0.182932 -3.053574 -0.074101 Water-30water-NPT-pos-1_01921 FINAL SINGLE POINT ENERGY -76.375411338062 Magnitude (Debye) : 1.87524 O -0.577533 -2.508624 0.126724 H -0.996707 -2.947546 0.858289 H 0.163213 -3.031689 -0.086905 Water-30water-NPT-pos-1_01922 FINAL SINGLE POINT ENERGY -76.374731364032 Magnitude (Debye) : 1.87644 O -0.580762 -2.506527 0.123795 H -1.008553 -2.970319 0.862974 H 0.153894 -3.019099 -0.103267 Water-30water-NPT-pos-1_01923 FINAL SINGLE POINT ENERGY -76.374351177547 Magnitude (Debye) : 1.88613 O -0.584941 -2.503629 0.120916 H -1.019542 -2.992356 0.869814 H 0.158380 -3.018299 -0.124359 Water-30water-NPT-pos-1_01924 FINAL SINGLE POINT ENERGY -76.373605548601 Magnitude (Debye) : 1.89878 O -0.589967 -2.500413 0.118378 H -1.025591 -3.009775 0.872764 H 0.170871 -3.025553 -0.148448 Water-30water-NPT-pos-1_01925 FINAL SINGLE POINT ENERGY -76.372601854401 Magnitude (Debye) : 1.90959 O -0.595356 -2.497427 0.116189 H -1.024371 -3.020306 0.868570 H 0.181329 -3.034242 -0.172161 Water-30water-NPT-pos-1_01926 FINAL SINGLE POINT ENERGY -76.372601465411 Magnitude (Debye) : 1.91569 O -0.600616 -2.495019 0.114197 H -1.015606 -3.023559 0.856901 H 0.181633 -3.038906 -0.192560 Water-30water-NPT-pos-1_01927 FINAL SINGLE POINT ENERGY -76.373998694192 Magnitude (Debye) : 1.91593 O -0.605401 -2.493247 0.112165 H -1.000999 -3.021034 0.840155 H 0.168041 -3.036838 -0.208231 Water-30water-NPT-pos-1_01928 FINAL SINGLE POINT ENERGY -76.375610352911 Magnitude (Debye) : 1.91110 O -0.609555 -2.491880 0.109818 H -0.983900 -3.015993 0.823222 H 0.141512 -3.028315 -0.219668 Water-30water-NPT-pos-1_01929 FINAL SINGLE POINT ENERGY -76.375991220848 Magnitude (Debye) : 1.90478 O -0.613159 -2.490455 0.106924 H -0.968416 -3.012696 0.812406 H 0.107554 -3.016609 -0.229466 Water-30water-NPT-pos-1_01930 FINAL SINGLE POINT ENERGY -76.375284151412 Magnitude (Debye) : 1.90275 O -0.616584 -2.488440 0.103469 H -0.957643 -3.014365 0.812597 H 0.075216 -3.007571 -0.242143 Water-30water-NPT-pos-1_01931 FINAL SINGLE POINT ENERGY -76.375034233494 Magnitude (Debye) : 1.90898 O -0.620361 -2.485504 0.099755 H -0.951947 -3.020884 0.824024 H 0.053302 -3.007290 -0.262489 Water-30water-NPT-pos-1_01932 FINAL SINGLE POINT ENERGY -76.375325963155 Magnitude (Debye) : 1.92149 O -0.624774 -2.481780 0.096193 H -0.949101 -3.028832 0.842090 H 0.044099 -3.017534 -0.292148 Water-30water-NPT-pos-1_01933 FINAL SINGLE POINT ENERGY -76.374466190877 Magnitude (Debye) : 1.93375 O -0.629629 -2.477830 0.092995 H -0.946063 -3.033861 0.860483 H 0.041524 -3.033850 -0.327837 Water-30water-NPT-pos-1_01934 FINAL SINGLE POINT ENERGY -76.372580119890 Magnitude (Debye) : 1.93963 O -0.634503 -2.474288 0.090144 H -0.940491 -3.032779 0.874075 H 0.036547 -3.049189 -0.363748 Water-30water-NPT-pos-1_01935 FINAL SINGLE POINT ENERGY -76.371609841785 Magnitude (Debye) : 1.93583 O -0.639035 -2.471565 0.087509 H -0.931329 -3.024292 0.880079 H 0.022476 -3.057990 -0.394785 Water-30water-NPT-pos-1_01936 FINAL SINGLE POINT ENERGY -76.372669739843 Magnitude (Debye) : 1.92171 O -0.643027 -2.469758 0.084933 H -0.918805 -3.009029 0.878228 H -0.003387 -3.057728 -0.418100 Water-30water-NPT-pos-1_01937 FINAL SINGLE POINT ENERGY -76.374822037627 Magnitude (Debye) : 1.89887 O -0.646452 -2.468662 0.082261 H -0.904254 -2.989372 0.870789 H -0.039874 -3.049104 -0.433616 Water-30water-NPT-pos-1_01938 FINAL SINGLE POINT ENERGY -76.375982434638 Magnitude (Debye) : 1.87165 O -0.649459 -2.467806 0.079381 H -0.889785 -2.969094 0.862370 H -0.082363 -3.036028 -0.444321 Water-30water-NPT-pos-1_01939 FINAL SINGLE POINT ENERGY -76.375439281259 Magnitude (Debye) : 1.84737 O -0.652350 -2.466550 0.076290 H -0.877634 -2.952403 0.858739 H -0.123739 -3.025122 -0.456078 Water-30water-NPT-pos-1_01940 FINAL SINGLE POINT ENERGY -76.374994153437 Magnitude (Debye) : 1.83349 O -0.655473 -2.464325 0.073135 H -0.869153 -2.942199 0.864013 H -0.157220 -3.023305 -0.475386 Water-30water-NPT-pos-1_01941 FINAL SINGLE POINT ENERGY -76.375473729828 Magnitude (Debye) : 1.83238 O -0.658982 -2.461006 0.070089 H -0.864074 -2.938616 0.877749 H -0.180753 -3.033117 -0.504558 Water-30water-NPT-pos-1_01942 FINAL SINGLE POINT ENERGY -76.374958215155 Magnitude (Debye) : 1.84002 O -0.662740 -2.457009 0.067181 H -0.860823 -2.939350 0.895060 H -0.198187 -3.050503 -0.539080 Water-30water-NPT-pos-1_01943 FINAL SINGLE POINT ENERGY -76.372880111351 Magnitude (Debye) : 1.85021 O -0.666498 -2.452985 0.064319 H -0.857567 -2.941334 0.909567 H -0.215386 -3.068267 -0.571006 Water-30water-NPT-pos-1_01944 FINAL SINGLE POINT ENERGY -76.371165772959 Magnitude (Debye) : 1.85855 O -0.670068 -2.449462 0.061413 H -0.852999 -2.942124 0.916163 H -0.236587 -3.080340 -0.593598 Water-30water-NPT-pos-1_01945 FINAL SINGLE POINT ENERGY -76.371554288799 Magnitude (Debye) : 1.86312 O -0.673373 -2.446705 0.058418 H -0.846604 -2.940461 0.912238 H -0.263396 -3.083552 -0.603428 Water-30water-NPT-pos-1_01946 FINAL SINGLE POINT ENERGY -76.373760369399 Magnitude (Debye) : 1.86379 O -0.676432 -2.444699 0.055344 H -0.838640 -2.936410 0.898038 H -0.294981 -3.077963 -0.600844 Water-30water-NPT-pos-1_01947 FINAL SINGLE POINT ENERGY -76.375674644423 Magnitude (Debye) : 1.86248 O -0.679352 -2.443147 0.052249 H -0.830027 -2.931420 0.876850 H -0.328435 -3.066968 -0.590109 Water-30water-NPT-pos-1_01948 FINAL SINGLE POINT ENERGY -76.375627951853 Magnitude (Debye) : 1.86378 O -0.682313 -2.441500 0.049238 H -0.822150 -2.928222 0.854768 H -0.359364 -3.057015 -0.579032 Water-30water-NPT-pos-1_01949 FINAL SINGLE POINT ENERGY -76.374951116799 Magnitude (Debye) : 1.87381 O -0.685504 -2.439128 0.046421 H -0.816395 -2.930056 0.838973 H -0.383429 -3.055453 -0.576474 Water-30water-NPT-pos-1_01950 FINAL SINGLE POINT ENERGY -76.375570054721 Magnitude (Debye) : 1.89546 O -0.688989 -2.435734 0.043800 H -0.813437 -2.938819 0.834054 H -0.398918 -3.065570 -0.586847 Water-30water-NPT-pos-1_01951 FINAL SINGLE POINT ENERGY -76.376050488554 Magnitude (Debye) : 1.92440 O -0.692666 -2.431657 0.041235 H -0.812834 -2.953293 0.838928 H -0.407834 -3.083341 -0.606593 Water-30water-NPT-pos-1_01952 FINAL SINGLE POINT ENERGY -76.374725526948 Magnitude (Debye) : 1.95221 O -0.696365 -2.427655 0.038598 H -0.813380 -2.969531 0.847872 H -0.413873 -3.100631 -0.627590 Water-30water-NPT-pos-1_01953 FINAL SINGLE POINT ENERGY -76.372784125240 Magnitude (Debye) : 1.97174 O -0.699963 -2.424452 0.035860 H -0.813841 -2.982974 0.854319 H -0.420057 -3.110287 -0.642556 Water-30water-NPT-pos-1_01954 FINAL SINGLE POINT ENERGY -76.372284066503 Magnitude (Debye) : 1.97930 O -0.703402 -2.422483 0.033075 H -0.813397 -2.990206 0.853673 H -0.427881 -3.108491 -0.647582 Water-30water-NPT-pos-1_01955 FINAL SINGLE POINT ENERGY -76.373683213684 Magnitude (Debye) : 1.97406 O -0.706688 -2.421819 0.030336 H -0.811763 -2.989725 0.844319 H -0.437304 -3.095164 -0.642604 Water-30water-NPT-pos-1_01956 FINAL SINGLE POINT ENERGY -76.375394320045 Magnitude (Debye) : 1.95786 O -0.709887 -2.422168 0.027769 H -0.809156 -2.982223 0.827859 H -0.446832 -3.073952 -0.631418 Water-30water-NPT-pos-1_01957 FINAL SINGLE POINT ENERGY -76.375564081965 Magnitude (Debye) : 1.93589 O -0.713126 -2.422910 0.025514 H -0.806211 -2.970658 0.809074 H -0.453687 -3.051781 -0.621289 Water-30water-NPT-pos-1_01958 FINAL SINGLE POINT ENERGY -76.374850997621 Magnitude (Debye) : 1.91625 O -0.716560 -2.423269 0.023643 H -0.803771 -2.959731 0.795055 H -0.454629 -3.036586 -0.620617 Water-30water-NPT-pos-1_01959 FINAL SINGLE POINT ENERGY -76.375274700861 Magnitude (Debye) : 1.90578 O -0.720263 -2.422721 0.022005 H -0.802444 -2.954010 0.792297 H -0.447911 -3.032449 -0.633608 Water-30water-NPT-pos-1_01960 FINAL SINGLE POINT ENERGY -76.376059090258 Magnitude (Debye) : 1.90468 O -0.724157 -2.421359 0.020257 H -0.802091 -2.955087 0.802431 H -0.434855 -3.036407 -0.656377 Water-30water-NPT-pos-1_01961 FINAL SINGLE POINT ENERGY -76.375217198934 Magnitude (Debye) : 1.90724 O -0.728078 -2.419772 0.018136 H -0.801786 -2.960506 0.820748 H -0.418860 -3.041495 -0.679979 Water-30water-NPT-pos-1_01962 FINAL SINGLE POINT ENERGY -76.373219351381 Magnitude (Debye) : 1.90754 O -0.731876 -2.418612 0.015617 H -0.800334 -2.965787 0.839448 H -0.403272 -3.041612 -0.696072 Water-30water-NPT-pos-1_01963 FINAL SINGLE POINT ENERGY -76.372111634191 Magnitude (Debye) : 1.90258 O -0.735462 -2.418300 0.012827 H -0.796800 -2.967002 0.851716 H -0.390195 -3.033664 -0.699828 Water-30water-NPT-pos-1_01964 FINAL SINGLE POINT ENERGY -76.372936785798 Magnitude (Debye) : 1.89217 O -0.738817 -2.418935 0.009966 H -0.790726 -2.962039 0.853725 H -0.380113 -3.017795 -0.690520 Water-30water-NPT-pos-1_01965 FINAL SINGLE POINT ENERGY -76.374678353598 Magnitude (Debye) : 1.87828 O -0.742014 -2.420294 0.007262 H -0.782139 -2.950892 0.845161 H -0.371671 -2.997214 -0.671488 Water-30water-NPT-pos-1_01966 FINAL SINGLE POINT ENERGY -76.375494871429 Magnitude (Debye) : 1.86532 O -0.745238 -2.421885 0.004936 H -0.771466 -2.935670 0.829374 H -0.361553 -2.977726 -0.649680 Water-30water-NPT-pos-1_01967 FINAL SINGLE POINT ENERGY -76.375210942730 Magnitude (Debye) : 1.86015 O -0.748742 -2.423066 0.003079 H -0.759333 -2.920338 0.813144 H -0.345300 -2.965880 -0.633382 Water-30water-NPT-pos-1_01968 FINAL SINGLE POINT ENERGY -76.375343251578 Magnitude (Debye) : 1.86900 O -0.752691 -2.423362 0.001461 H -0.746244 -2.909546 0.804786 H -0.320066 -2.965041 -0.627255 Water-30water-NPT-pos-1_01969 FINAL SINGLE POINT ENERGY -76.375932002196 Magnitude (Debye) : 1.89212 O -0.756986 -2.422772 -0.000416 H -0.732363 -2.906063 0.809656 H -0.287428 -2.972580 -0.628690 Water-30water-NPT-pos-1_01970 FINAL SINGLE POINT ENERGY -76.375471460318 Magnitude (Debye) : 1.92293 O -0.761308 -2.421781 -0.002903 H -0.717739 -2.908529 0.826114 H -0.252544 -2.982086 -0.630488 Water-30water-NPT-pos-1_01971 FINAL SINGLE POINT ENERGY -76.373717737223 Magnitude (Debye) : 1.95309 O -0.765289 -2.421046 -0.005963 H -0.702759 -2.912341 0.846884 H -0.220968 -2.987531 -0.626005 Water-30water-NPT-pos-1_01972 FINAL SINGLE POINT ENERGY -76.372232566402 Magnitude (Debye) : 1.97671 O -0.768645 -2.421086 -0.009315 H -0.688243 -2.912537 0.863942 H -0.196501 -2.985370 -0.611720 Water-30water-NPT-pos-1_01973 FINAL SINGLE POINT ENERGY -76.372334564463 Magnitude (Debye) : 1.99090 O -0.771239 -2.422130 -0.012623 H -0.675219 -2.905698 0.871867 H -0.180370 -2.974930 -0.587606 Water-30water-NPT-pos-1_01974 FINAL SINGLE POINT ENERGY -76.373625656248 Magnitude (Debye) : 1.99517 O -0.773119 -2.424089 -0.015579 H -0.664670 -2.890498 0.868895 H -0.170823 -2.958342 -0.556877 Water-30water-NPT-pos-1_01975 FINAL SINGLE POINT ENERGY -76.374534072300 Magnitude (Debye) : 1.99156 O -0.774550 -2.426599 -0.017950 H -0.657308 -2.867722 0.857122 H -0.162989 -2.940220 -0.525418 Water-30water-NPT-pos-1_01976 FINAL SINGLE POINT ENERGY -76.374452902874 Magnitude (Debye) : 1.98489 O -0.775951 -2.429120 -0.019690 H -0.653361 -2.840087 0.842516 H -0.150095 -2.926241 -0.500061 Water-30water-NPT-pos-1_01977 FINAL SINGLE POINT ENERGY -76.374375836048 Magnitude (Debye) : 1.98104 O -0.777662 -2.431181 -0.021095 H -0.652449 -2.811573 0.833957 H -0.127354 -2.919934 -0.485079 Water-30water-NPT-pos-1_01978 FINAL SINGLE POINT ENERGY -76.374873189546 Magnitude (Debye) : 1.98252 O -0.779652 -2.432646 -0.022757 H -0.653862 -2.785655 0.839596 H -0.096149 -2.919945 -0.479320 Water-30water-NPT-pos-1_01979 FINAL SINGLE POINT ENERGY -76.375090811299 Magnitude (Debye) : 1.98618 O -0.781530 -2.433762 -0.025121 H -0.657308 -2.763077 0.861221 H -0.063213 -2.921441 -0.477611 Water-30water-NPT-pos-1_01980 FINAL SINGLE POINT ENERGY -76.374193985051 Magnitude (Debye) : 1.98620 O -0.782812 -2.434958 -0.028137 H -0.663255 -2.741719 0.892416 H -0.035997 -2.919721 -0.474442 Water-30water-NPT-pos-1_01981 FINAL SINGLE POINT ENERGY -76.372845904624 Magnitude (Debye) : 1.97836 O -0.783164 -2.436569 -0.031399 H -0.672387 -2.718801 0.923067 H -0.019373 -2.912270 -0.466210 Water-30water-NPT-pos-1_01982 FINAL SINGLE POINT ENERGY -76.372387044425 Magnitude (Debye) : 1.96142 O -0.782501 -2.438697 -0.034433 H -0.685006 -2.692632 0.944518 H -0.014499 -2.899119 -0.451802 Water-30water-NPT-pos-1_01983 FINAL SINGLE POINT ENERGY -76.373079622949 Magnitude (Debye) : 1.93643 O -0.781021 -2.441190 -0.036847 H -0.700894 -2.662936 0.951809 H -0.018516 -2.882678 -0.432534 Water-30water-NPT-pos-1_01984 FINAL SINGLE POINT ENERGY -76.374079420984 Magnitude (Debye) : 1.90618 O -0.779183 -2.443706 -0.038388 H -0.719478 -2.630560 0.944187 H -0.024706 -2.867337 -0.411772 Water-30water-NPT-pos-1_01985 FINAL SINGLE POINT ENERGY -76.374859233919 Magnitude (Debye) : 1.87517 O -0.777587 -2.445817 -0.039041 H -0.740028 -2.597119 0.925406 H -0.024389 -2.858197 -0.393682 Water-30water-NPT-pos-1_01986 FINAL SINGLE POINT ENERGY -76.375376249275 Magnitude (Debye) : 1.84940 O -0.776651 -2.447203 -0.039190 H -0.761817 -2.564651 0.903840 H -0.011855 -2.858374 -0.380657 Water-30water-NPT-pos-1_01987 FINAL SINGLE POINT ENERGY -76.375314132372 Magnitude (Debye) : 1.83375 O -0.776301 -2.447821 -0.039634 H -0.784295 -2.535067 0.890657 H 0.010971 -2.866744 -0.371285 Water-30water-NPT-pos-1_01988 FINAL SINGLE POINT ENERGY -76.374946688809 Magnitude (Debye) : 1.82856 O -0.776061 -2.447880 -0.041131 H -0.807203 -2.509398 0.893851 H 0.036153 -2.879063 -0.361538 Water-30water-NPT-pos-1_01989 FINAL SINGLE POINT ENERGY -76.374353386553 Magnitude (Debye) : 1.83037 O -0.775436 -2.447668 -0.043820 H -0.830250 -2.487645 0.911696 H 0.055362 -2.890971 -0.347556 Water-30water-NPT-pos-1_01990 FINAL SINGLE POINT ENERGY -76.373311748313 Magnitude (Debye) : 1.83567 O -0.774160 -2.447383 -0.047204 H -0.852701 -2.469501 0.934175 H 0.063461 -2.899808 -0.327216 Water-30water-NPT-pos-1_01991 FINAL SINGLE POINT ENERGY -76.372498481605 Magnitude (Debye) : 1.84239 O -0.772242 -2.447063 -0.050598 H -0.873540 -2.454875 0.950230 H 0.059484 -2.905083 -0.300362 Water-30water-NPT-pos-1_01992 FINAL SINGLE POINT ENERGY -76.372597466614 Magnitude (Debye) : 1.84936 O -0.769935 -2.446587 -0.053441 H -0.891971 -2.443797 0.952501 H 0.046625 -2.908517 -0.268493 Water-30water-NPT-pos-1_01993 FINAL SINGLE POINT ENERGY -76.373536140958 Magnitude (Debye) : 1.85604 O -0.767669 -2.445716 -0.055420 H -0.907797 -2.436157 0.938553 H 0.031568 -2.913793 -0.234143 Water-30water-NPT-pos-1_01994 FINAL SINGLE POINT ENERGY -76.374907705361 Magnitude (Debye) : 1.86339 O -0.765883 -2.444186 -0.056550 H -0.921710 -2.431559 0.911090 H 0.022003 -2.925331 -0.199857 Water-30water-NPT-pos-1_01995 FINAL SINGLE POINT ENERGY -76.375787129923 Magnitude (Debye) : 1.87422 O -0.764721 -2.441891 -0.057258 H -0.935514 -2.429316 0.878204 H 0.021927 -2.945576 -0.167073 Water-30water-NPT-pos-1_01996 FINAL SINGLE POINT ENERGY -76.375346779943 Magnitude (Debye) : 1.89118 O -0.763828 -2.438996 -0.058326 H -0.952087 -2.428576 0.852215 H 0.028513 -2.972807 -0.135916 Water-30water-NPT-pos-1_01997 FINAL SINGLE POINT ENERGY -76.374809966787 Magnitude (Debye) : 1.91375 O -0.762566 -2.435859 -0.060458 H -0.974359 -2.428623 0.843889 H 0.034528 -3.002187 -0.106078 Water-30water-NPT-pos-1_01998 FINAL SINGLE POINT ENERGY -76.374890465761 Magnitude (Debye) : 1.93820 O -0.760453 -2.432831 -0.063691 H -1.003176 -2.429070 0.853736 H 0.033138 -3.028676 -0.077552 Water-30water-NPT-pos-1_01999 FINAL SINGLE POINT ENERGY -76.374418662918 Magnitude (Debye) : 1.95993 O -0.757394 -2.430134 -0.067343 H -1.036338 -2.429732 0.871408 H 0.020641 -3.049047 -0.050730 Water-30water-NPT-pos-1_02000 FINAL SINGLE POINT ENERGY -76.373383429231 Magnitude (Debye) : 1.97539 O -0.753612 -2.427822 -0.070557 H -1.070176 -2.430374 0.884090 H -0.002945 -3.062695 -0.026161 Water-30water-NPT-pos-1_02001 FINAL SINGLE POINT ENERGY -76.372781581286 Magnitude (Debye) : 1.98259 O -0.749518 -2.425776 -0.072720 H -1.101437 -2.430605 0.882777 H -0.034150 -3.071848 -0.004282 Water-30water-NPT-pos-1_02002 FINAL SINGLE POINT ENERGY -76.373179832065 Magnitude (Debye) : 1.98112 O -0.745594 -2.423729 -0.073579 H -1.128243 -2.429896 0.863782 H -0.067000 -3.081231 0.014808 Water-30water-NPT-pos-1_02003 FINAL SINGLE POINT ENERGY -76.374482994829 Magnitude (Debye) : 1.97239 O -0.742222 -2.421362 -0.073239 H -1.150583 -2.427650 0.828676 H -0.095290 -3.096422 0.031343 Water-30water-NPT-pos-1_02004 FINAL SINGLE POINT ENERGY -76.375559366046 Magnitude (Debye) : 1.95978 O -0.739440 -2.418516 -0.072142 H -1.170856 -2.423339 0.784309 H -0.115984 -3.120577 0.045497 Water-30water-NPT-pos-1_02005 FINAL SINGLE POINT ENERGY -76.375130562188 Magnitude (Debye) : 1.94777 O -0.736804 -2.415335 -0.070982 H -1.194167 -2.416646 0.742096 H -0.131004 -3.151899 0.056937 Water-30water-NPT-pos-1_02006 FINAL SINGLE POINT ENERGY -76.374407970823 Magnitude (Debye) : 1.93942 O -0.733616 -2.412183 -0.070435 H -1.226576 -2.407528 0.713529 H -0.145303 -3.184816 0.064986 Water-30water-NPT-pos-1_02007 FINAL SINGLE POINT ENERGY -76.374710665574 Magnitude (Debye) : 1.93456 O -0.729448 -2.409422 -0.070663 H -1.270052 -2.396257 0.701723 H -0.163589 -3.213396 0.069199 Water-30water-NPT-pos-1_02008 FINAL SINGLE POINT ENERGY -76.374599938387 Magnitude (Debye) : 1.93086 O -0.724452 -2.407252 -0.071176 H -1.319301 -2.383501 0.698913 H -0.188467 -3.233829 0.069699 Water-30water-NPT-pos-1_02009 FINAL SINGLE POINT ENERGY -76.373538621524 Magnitude (Debye) : 1.92612 O -0.719167 -2.405657 -0.071304 H -1.365416 -2.370238 0.693952 H -0.220085 -3.245404 0.067137 Water-30water-NPT-pos-1_02010 FINAL SINGLE POINT ENERGY -76.372767374632 Magnitude (Debye) : 1.91896 O -0.714179 -2.404420 -0.070605 H -1.400885 -2.357414 0.678942 H -0.256447 -3.250638 0.062508 Water-30water-NPT-pos-1_02011 FINAL SINGLE POINT ENERGY -76.373272898110 Magnitude (Debye) : 1.90886 O -0.709938 -2.403180 -0.068950 H -1.421727 -2.345647 0.650772 H -0.294205 -3.254718 0.056928 Water-30water-NPT-pos-1_02012 FINAL SINGLE POINT ENERGY -76.374892689214 Magnitude (Debye) : 1.89677 O -0.706640 -2.401554 -0.066482 H -1.428052 -2.335076 0.610774 H -0.330031 -3.263636 0.051308 Water-30water-NPT-pos-1_02013 FINAL SINGLE POINT ENERGY -76.376059368297 Magnitude (Debye) : 1.88589 O -0.704083 -2.399361 -0.063570 H -1.424616 -2.325259 0.564464 H -0.362230 -3.280865 0.045938 Water-30water-NPT-pos-1_02014 FINAL SINGLE POINT ENERGY -76.375216034982 Magnitude (Debye) : 1.88088 O -0.701606 -2.396788 -0.060762 H -1.421140 -2.315078 0.520990 H -0.391365 -3.304839 0.040372 Water-30water-NPT-pos-1_02015 FINAL SINGLE POINT ENERGY -76.373977122506 Magnitude (Debye) : 1.88462 O -0.698336 -2.394293 -0.058608 H -1.429415 -2.303014 0.489876 H -0.419269 -3.329971 0.033845 Water-30water-NPT-pos-1_02016 FINAL SINGLE POINT ENERGY -76.374399673346 Magnitude (Debye) : 1.89585 O -0.693824 -2.392325 -0.057276 H -1.454679 -2.288268 0.474315 H -0.447580 -3.350002 0.025844 Water-30water-NPT-pos-1_02017 FINAL SINGLE POINT ENERGY -76.374729080857 Magnitude (Debye) : 1.91025 O -0.688437 -2.391086 -0.056392 H -1.490059 -2.271748 0.468503 H -0.476989 -3.360648 0.016312 Water-30water-NPT-pos-1_02018 FINAL SINGLE POINT ENERGY -76.373865230388 Magnitude (Debye) : 1.92294 O -0.682968 -2.390517 -0.055411 H -1.523000 -2.255377 0.463546 H -0.507176 -3.360717 0.005505 Water-30water-NPT-pos-1_02019 FINAL SINGLE POINT ENERGY -76.373115754366 Magnitude (Debye) : 1.92998 O -0.678112 -2.390367 -0.053955 H -1.543410 -2.240805 0.452977 H -0.537057 -3.352369 -0.006226 Water-30water-NPT-pos-1_02020 FINAL SINGLE POINT ENERGY -76.373586895197 Magnitude (Debye) : 1.92912 O -0.674260 -2.390259 -0.051873 H -1.546438 -2.228774 0.434013 H -0.565163 -3.340767 -0.018577 Water-30water-NPT-pos-1_02021 FINAL SINGLE POINT ENERGY -76.375041061540 Magnitude (Debye) : 1.92037 O -0.671461 -2.389790 -0.049215 H -1.532664 -2.218928 0.407197 H -0.590115 -3.332520 -0.031415 Water-30water-NPT-pos-1_02022 FINAL SINGLE POINT ENERGY -76.375968658202 Magnitude (Debye) : 1.90669 O -0.669365 -2.388741 -0.046202 H -1.508346 -2.209663 0.376119 H -0.611060 -3.332504 -0.044867 Water-30water-NPT-pos-1_02023 FINAL SINGLE POINT ENERGY -76.375097309858 Magnitude (Debye) : 1.89328 O -0.667223 -2.387285 -0.043209 H -1.485458 -2.198076 0.346964 H -0.627818 -3.340782 -0.059194 Water-30water-NPT-pos-1_02024 FINAL SINGLE POINT ENERGY -76.374191961735 Magnitude (Debye) : 1.88428 O -0.664132 -2.385924 -0.040639 H -1.477905 -2.180741 0.326218 H -0.640708 -3.352673 -0.074488 Water-30water-NPT-pos-1_02025 FINAL SINGLE POINT ENERGY -76.375012466421 Magnitude (Debye) : 1.87958 O -0.659696 -2.385121 -0.038634 H -1.491255 -2.156290 0.315869 H -0.650330 -3.361918 -0.090475 Water-30water-NPT-pos-1_02026 FINAL SINGLE POINT ENERGY -76.375287544845 Magnitude (Debye) : 1.87566 O -0.654399 -2.384979 -0.036957 H -1.517011 -2.127399 0.311644 H -0.657437 -3.363882 -0.106650 Water-30water-NPT-pos-1_02027 FINAL SINGLE POINT ENERGY -76.373904497430 Magnitude (Debye) : 1.86900 O -0.649091 -2.385264 -0.035250 H -1.540945 -2.098991 0.307360 H -0.662819 -3.357126 -0.122580 Water-30water-NPT-pos-1_02028 FINAL SINGLE POINT ENERGY -76.372513427432 Magnitude (Debye) : 1.85752 O -0.644426 -2.385576 -0.033261 H -1.552224 -2.075399 0.298742 H -0.667213 -3.343677 -0.138142 Water-30water-NPT-pos-1_02029 FINAL SINGLE POINT ENERGY -76.372609756651 Magnitude (Debye) : 1.84087 O -0.640696 -2.385464 -0.030876 H -1.545955 -2.059134 0.284133 H -0.671289 -3.328347 -0.153651 Water-30water-NPT-pos-1_02030 FINAL SINGLE POINT ENERGY -76.374087443069 Magnitude (Debye) : 1.82070 O -0.637834 -2.384554 -0.028100 H -1.522972 -2.050555 0.264114 H -0.675616 -3.316827 -0.169765 Water-30water-NPT-pos-1_02031 FINAL SINGLE POINT ENERGY -76.375166261423 Magnitude (Debye) : 1.80153 O -0.635413 -2.382754 -0.025066 H -1.489916 -2.047579 0.241239 H -0.680565 -3.312666 -0.187087 Water-30water-NPT-pos-1_02032 FINAL SINGLE POINT ENERGY -76.374227276793 Magnitude (Debye) : 1.78992 O -0.632644 -2.380424 -0.022039 H -1.459351 -2.045467 0.219712 H -0.686222 -3.315026 -0.205649 Water-30water-NPT-pos-1_02033 FINAL SINGLE POINT ENERGY -76.373181691642 Magnitude (Debye) : 1.79020 O -0.628612 -2.378229 -0.019336 H -1.446049 -2.038236 0.203873 H -0.692457 -3.319438 -0.224777 Water-30water-NPT-pos-1_02034 FINAL SINGLE POINT ENERGY -76.374215946765 Magnitude (Debye) : 1.80185 O -0.622935 -2.376661 -0.017098 H -1.456228 -2.023253 0.195084 H -0.699155 -3.320762 -0.243477 Water-30water-NPT-pos-1_02035 FINAL SINGLE POINT ENERGY -76.374868084584 Magnitude (Debye) : 1.82109 O -0.616165 -2.375692 -0.015195 H -1.481160 -2.004268 0.190619 H -0.706369 -3.315675 -0.260983 Water-30water-NPT-pos-1_02036 FINAL SINGLE POINT ENERGY -76.373731322039 Magnitude (Debye) : 1.84317 O -0.609243 -2.374950 -0.013384 H -1.505908 -1.987782 0.186565 H -0.714271 -3.303625 -0.277132 Water-30water-NPT-pos-1_02037 FINAL SINGLE POINT ENERGY -76.372549811454 Magnitude (Debye) : 1.86394 O -0.602899 -2.374013 -0.011463 H -1.518997 -1.978663 0.180234 H -0.723062 -3.286697 -0.292486 Water-30water-NPT-pos-1_02038 FINAL SINGLE POINT ENERGY -76.372981170368 Magnitude (Debye) : 1.88082 O -0.597491 -2.372539 -0.009301 H -1.514969 -1.978864 0.170530 H -0.732904 -3.268678 -0.308187 Water-30water-NPT-pos-1_02039 FINAL SINGLE POINT ENERGY -76.374844148146 Magnitude (Debye) : 1.89345 O -0.593022 -2.370353 -0.006850 H -1.494123 -1.987504 0.157688 H -0.743778 -3.253361 -0.325508 Water-30water-NPT-pos-1_02040 FINAL SINGLE POINT ENERGY -76.376099466368 Magnitude (Debye) : 1.90399 O -0.589141 -2.367572 -0.004171 H -1.462635 -2.000905 0.143111 H -0.755222 -3.242571 -0.345142 Water-30water-NPT-pos-1_02041 FINAL SINGLE POINT ENERGY -76.375062591520 Magnitude (Debye) : 1.91619 O -0.585151 -2.364662 -0.001446 H -1.432775 -2.012711 0.129161 H -0.766173 -3.235269 -0.366727 Water-30water-NPT-pos-1_02042 FINAL SINGLE POINT ENERGY -76.373841716470 Magnitude (Debye) : 1.93311 O -0.580218 -2.362266 0.001093 H -1.419342 -2.015674 0.118280 H -0.775220 -3.228498 -0.389026 Water-30water-NPT-pos-1_02043 FINAL SINGLE POINT ENERGY -76.374787550048 Magnitude (Debye) : 1.95432 O -0.574014 -2.360784 0.003316 H -1.428828 -2.006383 0.111228 H -0.781139 -3.219244 -0.410616 Water-30water-NPT-pos-1_02044 FINAL SINGLE POINT ENERGY -76.375395724488 Magnitude (Debye) : 1.97555 O -0.567125 -2.360103 0.005273 H -1.452567 -1.988150 0.106520 H -0.783301 -3.205846 -0.430534 Water-30water-NPT-pos-1_02045 FINAL SINGLE POINT ENERGY -76.374045803145 Magnitude (Debye) : 1.99126 O -0.560513 -2.359803 0.007108 H -1.475333 -1.967427 0.102034 H -0.781732 -3.188500 -0.448655 Water-30water-NPT-pos-1_02046 FINAL SINGLE POINT ENERGY -76.372461874832 Magnitude (Debye) : 1.99754 O -0.554905 -2.359441 0.008972 H -1.485326 -1.949550 0.096310 H -0.776952 -3.169024 -0.465752 Water-30water-NPT-pos-1_02047 FINAL SINGLE POINT ENERGY -76.372499139593 Magnitude (Debye) : 1.99294 O -0.550631 -2.358681 0.010985 H -1.476899 -1.937409 0.088746 H -0.769724 -3.150038 -0.483203 Water-30water-NPT-pos-1_02048 FINAL SINGLE POINT ENERGY -76.374230041371 Magnitude (Debye) : 1.97834 O -0.547667 -2.357360 0.013207 H -1.450217 -1.931371 0.079425 H -0.760721 -3.133783 -0.502340 Water-30water-NPT-pos-1_02049 FINAL SINGLE POINT ENERGY -76.375787208367 Magnitude (Debye) : 1.95710 O -0.545645 -2.355572 0.015606 H -1.411170 -1.929114 0.068955 H -0.750226 -3.120992 -0.523650 Water-30water-NPT-pos-1_02050 FINAL SINGLE POINT ENERGY -76.375260326290 Magnitude (Debye) : 1.93497 O -0.543854 -2.353718 0.018060 H -1.371477 -1.925304 0.058261 H -0.738105 -3.110561 -0.546339 Water-30water-NPT-pos-1_02051 FINAL SINGLE POINT ENERGY -76.374149778637 Magnitude (Debye) : 1.91811 O -0.541400 -2.352394 0.020410 H -1.345789 -1.912720 0.048092 H -0.724138 -3.100272 -0.568690 Water-30water-NPT-pos-1_02052 FINAL SINGLE POINT ENERGY -76.375060848701 Magnitude (Debye) : 1.90962 O -0.537781 -2.351988 0.022557 H -1.342141 -1.887207 0.038373 H -0.708414 -3.088007 -0.588961 Water-30water-NPT-pos-1_02053 FINAL SINGLE POINT ENERGY -76.375927228675 Magnitude (Debye) : 1.90824 O -0.533356 -2.352300 0.024507 H -1.354355 -1.852605 0.028301 H -0.691509 -3.072702 -0.606239 Water-30water-NPT-pos-1_02054 FINAL SINGLE POINT ENERGY -76.374679204600 Magnitude (Debye) : 1.91031 O -0.528941 -2.352726 0.026334 H -1.368724 -1.817822 0.017206 H -0.674321 -3.054690 -0.620803 Water-30water-NPT-pos-1_02055 FINAL SINGLE POINT ENERGY -76.372874946958 Magnitude (Debye) : 1.91217 O -0.525200 -2.352665 0.028136 H -1.373933 -1.790921 0.005003 H -0.657772 -3.035407 -0.633914 Water-30water-NPT-pos-1_02056 FINAL SINGLE POINT ENERGY -76.372657689683 Magnitude (Debye) : 1.91158 O -0.522462 -2.351726 0.029995 H -1.364322 -1.776540 -0.007926 H -0.642525 -3.016632 -0.647176 Water-30water-NPT-pos-1_02057 FINAL SINGLE POINT ENERGY -76.374320436379 Magnitude (Debye) : 1.90834 O -0.520736 -2.349796 0.031938 H -1.339698 -1.775521 -0.021001 H -0.628793 -2.999554 -0.661663 Water-30water-NPT-pos-1_02058 FINAL SINGLE POINT ENERGY -76.375982173223 Magnitude (Debye) : 1.90448 O -0.519727 -2.347078 0.033916 H -1.305143 -1.784707 -0.033743 H -0.616326 -2.984245 -0.677223 Water-30water-NPT-pos-1_02059 FINAL SINGLE POINT ENERGY -76.375506244625 Magnitude (Debye) : 1.90380 O -0.518816 -2.344103 0.035836 H -1.271121 -1.796659 -0.046126 H -0.604554 -2.969869 -0.692493 Water-30water-NPT-pos-1_02060 FINAL SINGLE POINT ENERGY -76.374186755865 Magnitude (Debye) : 1.91000 O -0.517198 -2.341589 0.037626 H -1.251183 -1.801276 -0.058794 H -0.592830 -2.955436 -0.705645 Water-30water-NPT-pos-1_02061 FINAL SINGLE POINT ENERGY -76.374946765061 Magnitude (Debye) : 1.92402 O -0.514382 -2.339976 0.039250 H -1.253594 -1.792145 -0.072374 H -0.580678 -2.940499 -0.715394 Water-30water-NPT-pos-1_02062 FINAL SINGLE POINT ENERGY -76.375942539971 Magnitude (Debye) : 1.94259 O -0.510691 -2.339005 0.040664 H -1.273483 -1.772751 -0.086075 H -0.567913 -2.925471 -0.721644 Water-30water-NPT-pos-1_02063 FINAL SINGLE POINT ENERGY -76.374802303682 Magnitude (Debye) : 1.95975 O -0.506936 -2.337973 0.041813 H -1.298004 -1.752772 -0.097789 H -0.554566 -2.911483 -0.725461 Water-30water-NPT-pos-1_02064 FINAL SINGLE POINT ENERGY -76.372918677230 Magnitude (Debye) : 1.97003 O -0.503832 -2.336242 0.042678 H -1.315884 -1.740763 -0.105430 H -0.540717 -2.899903 -0.728445 Water-30water-NPT-pos-1_02065 FINAL SINGLE POINT ENERGY -76.372516082170 Magnitude (Debye) : 1.97031 O -0.501778 -2.333461 0.043268 H -1.321002 -1.741328 -0.107722 H -0.526367 -2.891667 -0.731797 Water-30water-NPT-pos-1_02066 FINAL SINGLE POINT ENERGY -76.374035565409 Magnitude (Debye) : 1.96011 O -0.500851 -2.329598 0.043583 H -1.312410 -1.755098 -0.104368 H -0.511412 -2.886787 -0.735601 Water-30water-NPT-pos-1_02067 FINAL SINGLE POINT ENERGY -76.375784512950 Magnitude (Debye) : 1.94148 O -0.500807 -2.324912 0.043609 H -1.294217 -1.778952 -0.096090 H -0.495712 -2.884346 -0.738757 Water-30water-NPT-pos-1_02068 FINAL SINGLE POINT ENERGY -76.375652034039 Magnitude (Debye) : 1.91884 O -0.501051 -2.319927 0.043363 H -1.275910 -1.806084 -0.084613 H -0.479174 -2.882985 -0.739619 Water-30water-NPT-pos-1_02069 FINAL SINGLE POINT ENERGY -76.374478516522 Magnitude (Debye) : 1.89778 O -0.500743 -2.315292 0.042921 H -1.270779 -1.827545 -0.072221 H -0.461806 -2.881583 -0.736939 Water-30water-NPT-pos-1_02070 FINAL SINGLE POINT ENERGY -76.375091090820 Magnitude (Debye) : 1.88215 O -0.499270 -2.311392 0.042381 H -1.288272 -1.837673 -0.060452 H -0.443768 -2.879744 -0.730648 Water-30water-NPT-pos-1_02071 FINAL SINGLE POINT ENERGY -76.376023784164 Magnitude (Debye) : 1.87220 O -0.496835 -2.307995 0.041818 H -1.324814 -1.839434 -0.049099 H -0.425381 -2.877958 -0.722097 Water-30water-NPT-pos-1_02072 FINAL SINGLE POINT ENERGY -76.374721256555 Magnitude (Debye) : 1.86510 O -0.494257 -2.304474 0.041312 H -1.367033 -1.841185 -0.037227 H -0.407051 -2.877323 -0.713510 Water-30water-NPT-pos-1_02073 FINAL SINGLE POINT ENERGY -76.372409397093 Magnitude (Debye) : 1.85730 O -0.492339 -2.300290 0.040955 H -1.401923 -1.850113 -0.024424 H -0.389194 -2.878838 -0.706805 Water-30water-NPT-pos-1_02074 FINAL SINGLE POINT ENERGY -76.371473184389 Magnitude (Debye) : 1.84659 O -0.491557 -2.295204 0.040790 H -1.421638 -1.869833 -0.010931 H -0.372273 -2.882583 -0.702464 Water-30water-NPT-pos-1_02075 FINAL SINGLE POINT ENERGY -76.372628682040 Magnitude (Debye) : 1.83324 O -0.492018 -2.289271 0.040774 H -1.423945 -1.900706 0.002665 H -0.356851 -2.887438 -0.699251 Water-30water-NPT-pos-1_02076 FINAL SINGLE POINT ENERGY -76.374527745017 Magnitude (Debye) : 1.81983 O -0.493468 -2.282764 0.040809 H -1.412116 -1.940466 0.015720 H -0.343499 -2.891578 -0.694983 Water-30water-NPT-pos-1_02077 FINAL SINGLE POINT ENERGY -76.375057194520 Magnitude (Debye) : 1.81043 O -0.495282 -2.276084 0.040803 H -1.395357 -1.984723 0.027781 H -0.332571 -2.893402 -0.687731 Water-30water-NPT-pos-1_02078 FINAL SINGLE POINT ENERGY -76.374262598537 Magnitude (Debye) : 1.80917 O -0.496555 -2.269628 0.040712 H -1.387753 -2.028147 0.038833 H -0.323970 -2.892357 -0.676791 Water-30water-NPT-pos-1_02079 FINAL SINGLE POINT ENERGY -76.374673109186 Magnitude (Debye) : 1.81866 O -0.496561 -2.263575 0.040569 H -1.401097 -2.067329 0.049336 H -0.317072 -2.889353 -0.663148 Water-30water-NPT-pos-1_02080 FINAL SINGLE POINT ENERGY -76.375736561649 Magnitude (Debye) : 1.83844 O -0.495425 -2.257747 0.040490 H -1.434121 -2.102932 0.059795 H -0.310887 -2.886590 -0.649216 Water-30water-NPT-pos-1_02081 FINAL SINGLE POINT ENERGY -76.374979747041 Magnitude (Debye) : 1.86413 O -0.494053 -2.251805 0.040640 H -1.473369 -2.137536 0.070241 H -0.304392 -2.886614 -0.637698 Water-30water-NPT-pos-1_02082 FINAL SINGLE POINT ENERGY -76.373069572692 Magnitude (Debye) : 1.88943 O -0.493407 -2.245557 0.041124 H -1.504287 -2.172590 0.080292 H -0.296943 -2.890843 -0.629940 Water-30water-NPT-pos-1_02083 FINAL SINGLE POINT ENERGY -76.372113415646 Magnitude (Debye) : 1.90946 O -0.494077 -2.239068 0.041911 H -1.517662 -2.207897 0.089524 H -0.288530 -2.898516 -0.624981 Water-30water-NPT-pos-1_02084 FINAL SINGLE POINT ENERGY -76.372999843090 Magnitude (Debye) : 1.92196 O -0.496233 -2.232588 0.042847 H -1.510414 -2.242318 0.097718 H -0.279642 -2.907000 -0.620144 Water-30water-NPT-pos-1_02085 FINAL SINGLE POINT ENERGY -76.374858671638 Magnitude (Debye) : 1.92670 O -0.499654 -2.226419 0.043745 H -1.485317 -2.274498 0.105028 H -0.270829 -2.913122 -0.612575 Water-30water-NPT-pos-1_02086 FINAL SINGLE POINT ENERGY -76.375696180208 Magnitude (Debye) : 1.92519 O -0.503747 -2.220777 0.044457 H -1.451298 -2.303528 0.112166 H -0.262251 -2.914558 -0.600583 Water-30water-NPT-pos-1_02087 FINAL SINGLE POINT ENERGY -76.374786678024 Magnitude (Debye) : 1.92069 O -0.507599 -2.215703 0.044905 H -1.422949 -2.329611 0.120490 H -0.253411 -2.910716 -0.584281 Water-30water-NPT-pos-1_02088 FINAL SINGLE POINT ENERGY -76.374496775906 Magnitude (Debye) : 1.91728 O -0.510349 -2.211036 0.045115 H -1.414835 -2.354100 0.131584 H -0.243159 -2.903034 -0.565623 Water-30water-NPT-pos-1_02089 FINAL SINGLE POINT ENERGY -76.375681272426 Magnitude (Debye) : 1.91711 O -0.511887 -2.206538 0.045258 H -1.430125 -2.377829 0.145975 H -0.229983 -2.894569 -0.547818 Water-30water-NPT-pos-1_02090 FINAL SINGLE POINT ENERGY -76.375790110084 Magnitude (Debye) : 1.91816 O -0.512999 -2.202068 0.045616 H -1.457657 -2.399511 0.162259 H -0.212641 -2.888626 -0.533982 Water-30water-NPT-pos-1_02091 FINAL SINGLE POINT ENERGY -76.374386298733 Magnitude (Debye) : 1.91576 O -0.514658 -2.197669 0.046427 H -1.482366 -2.416770 0.177924 H -0.190960 -2.886730 -0.525430 Water-30water-NPT-pos-1_02092 FINAL SINGLE POINT ENERGY -76.373187396842 Magnitude (Debye) : 1.90595 O -0.517460 -2.193539 0.047756 H -1.493709 -2.427797 0.190600 H -0.166301 -2.887440 -0.520888 Water-30water-NPT-pos-1_02093 FINAL SINGLE POINT ENERGY -76.373338357966 Magnitude (Debye) : 1.88738 O -0.521521 -2.189939 0.049507 H -1.487541 -2.432043 0.198734 H -0.141211 -2.887204 -0.517424 Water-30water-NPT-pos-1_02094 FINAL SINGLE POINT ENERGY -76.374412615910 Magnitude (Debye) : 1.86130 O -0.526545 -2.187049 0.051515 H -1.465869 -2.430405 0.201883 H -0.118455 -2.882331 -0.512138 Water-30water-NPT-pos-1_02095 FINAL SINGLE POINT ENERGY -76.374741364805 Magnitude (Debye) : 1.83105 O -0.531878 -2.184854 0.053609 H -1.436922 -2.425393 0.200870 H -0.100058 -2.870596 -0.503398 Water-30water-NPT-pos-1_02096 FINAL SINGLE POINT ENERGY -76.373653448752 Magnitude (Debye) : 1.80153 O -0.536599 -2.183105 0.055654 H -1.414528 -2.421051 0.197682 H -0.086638 -2.852053 -0.491360 Water-30water-NPT-pos-1_02097 FINAL SINGLE POINT ENERGY -76.373329357576 Magnitude (Debye) : 1.77841 O -0.539899 -2.181394 0.057632 H -1.412556 -2.421540 0.194382 H -0.077095 -2.829228 -0.478054 Water-30water-NPT-pos-1_02098 FINAL SINGLE POINT ENERGY -76.374318374713 Magnitude (Debye) : 1.76644 O -0.541770 -2.179367 0.059747 H -1.433732 -2.428114 0.191070 H -0.068838 -2.806649 -0.466999 Water-30water-NPT-pos-1_02099 FINAL SINGLE POINT ENERGY -76.374140017176 Magnitude (Debye) : 1.76634 O -0.543117 -2.176882 0.062361 H -1.466753 -2.438184 0.185525 H -0.058924 -2.789137 -0.461898 Water-30water-NPT-pos-1_02100 FINAL SINGLE POINT ENERGY -76.372705494863 Magnitude (Debye) : 1.77421 O -0.544977 -2.174022 0.065728 H -1.496618 -2.447990 0.175207 H -0.046078 -2.779060 -0.464463 Water-30water-NPT-pos-1_02101 FINAL SINGLE POINT ENERGY -76.371641995591 Magnitude (Debye) : 1.78549 O -0.547912 -2.171062 0.069823 H -1.512924 -2.454840 0.158687 H -0.032005 -2.774777 -0.473081 Water-30water-NPT-pos-1_02102 FINAL SINGLE POINT ENERGY -76.371871647027 Magnitude (Debye) : 1.79822 O -0.551953 -2.168359 0.074402 H -1.511601 -2.457644 0.135795 H -0.020426 -2.771979 -0.483870 Water-30water-NPT-pos-1_02103 FINAL SINGLE POINT ENERGY -76.373135509628 Magnitude (Debye) : 1.81254 O -0.556754 -2.166180 0.079150 H -1.494526 -2.456899 0.107281 H -0.014908 -2.766280 -0.492858 Water-30water-NPT-pos-1_02104 FINAL SINGLE POINT ENERGY -76.374228850844 Magnitude (Debye) : 1.82931 O -0.561708 -2.164583 0.083817 H -1.469312 -2.454716 0.074337 H -0.017288 -2.754938 -0.497499 Water-30water-NPT-pos-1_02105 FINAL SINGLE POINT ENERGY -76.374539456854 Magnitude (Debye) : 1.84998 O -0.566060 -2.163396 0.088295 H -1.448176 -2.454549 0.037911 H -0.026998 -2.737511 -0.497305 Water-30water-NPT-pos-1_02106 FINAL SINGLE POINT ENERGY -76.375125802968 Magnitude (Debye) : 1.87683 O -0.569267 -2.162308 0.092672 H -1.442625 -2.459615 -0.001806 H -0.040947 -2.715991 -0.494099 Water-30water-NPT-pos-1_02107 FINAL SINGLE POINT ENERGY -76.375879951892 Magnitude (Debye) : 1.91124 O -0.571513 -2.161083 0.097170 H -1.454685 -2.470037 -0.044658 H -0.054023 -2.694346 -0.491763 Water-30water-NPT-pos-1_02108 FINAL SINGLE POINT ENERGY -76.375296989048 Magnitude (Debye) : 1.95048 O -0.573697 -2.159690 0.101955 H -1.475349 -2.482190 -0.089020 H -0.060803 -2.676846 -0.494731 Water-30water-NPT-pos-1_02109 FINAL SINGLE POINT ENERGY -76.373770974469 Magnitude (Debye) : 1.98828 O -0.576751 -2.158303 0.106958 H -1.492606 -2.491389 -0.131876 H -0.058318 -2.665330 -0.505069 Water-30water-NPT-pos-1_02110 FINAL SINGLE POINT ENERGY -76.372493429713 Magnitude (Debye) : 2.01836 O -0.581119 -2.157262 0.111826 H -1.498007 -2.494229 -0.170112 H -0.047684 -2.657750 -0.520460 Water-30water-NPT-pos-1_02111 FINAL SINGLE POINT ENERGY -76.372079229525 Magnitude (Debye) : 2.03658 O -0.586736 -2.156941 0.116084 H -1.488377 -2.489243 -0.201535 H -0.032815 -2.649730 -0.535573 Water-30water-NPT-pos-1_02112 FINAL SINGLE POINT ENERGY -76.372557528513 Magnitude (Debye) : 2.04114 O -0.593205 -2.157575 0.119357 H -1.465676 -2.476908 -0.225450 H -0.017864 -2.637182 -0.545036 Water-30water-NPT-pos-1_02113 FINAL SINGLE POINT ENERGY -76.373125331343 Magnitude (Debye) : 2.03249 O -0.599903 -2.159161 0.121523 H -1.436823 -2.459610 -0.243206 H -0.005582 -2.617806 -0.545364 Water-30water-NPT-pos-1_02114 FINAL SINGLE POINT ENERGY -76.373201388962 Magnitude (Debye) : 2.01350 O -0.606077 -2.161459 0.122777 H -1.412886 -2.441340 -0.258524 H 0.003309 -2.591452 -0.535618 Water-30water-NPT-pos-1_02115 FINAL SINGLE POINT ENERGY -76.373814513118 Magnitude (Debye) : 1.98891 O -0.611108 -2.164102 0.123552 H -1.405085 -2.426200 -0.276248 H 0.010329 -2.559998 -0.517554 Water-30water-NPT-pos-1_02116 FINAL SINGLE POINT ENERGY -76.375265458400 Magnitude (Debye) : 1.96339 O -0.614980 -2.166786 0.124277 H -1.417097 -2.415805 -0.298667 H 0.019118 -2.526904 -0.495437 Water-30water-NPT-pos-1_02117 FINAL SINGLE POINT ENERGY -76.375712089749 Magnitude (Debye) : 1.93912 O -0.618430 -2.169376 0.125147 H -1.441674 -2.408532 -0.323128 H 0.034350 -2.496097 -0.474840 Water-30water-NPT-pos-1_02118 FINAL SINGLE POINT ENERGY -76.374805632111 Magnitude (Debye) : 1.91518 O -0.622385 -2.171867 0.126106 H -1.466736 -2.401761 -0.344525 H 0.058970 -2.470137 -0.459849 Water-30water-NPT-pos-1_02119 FINAL SINGLE POINT ENERGY -76.373665574663 Magnitude (Debye) : 1.88935 O -0.627336 -2.174355 0.126906 H -1.482407 -2.393860 -0.358784 H 0.091186 -2.449000 -0.450454 Water-30water-NPT-pos-1_02120 FINAL SINGLE POINT ENERGY -76.372978962506 Magnitude (Debye) : 1.86081 O -0.633188 -2.176976 0.127236 H -1.483642 -2.384617 -0.364262 H 0.124673 -2.430879 -0.443168 Water-30water-NPT-pos-1_02121 FINAL SINGLE POINT ENERGY -76.372867104749 Magnitude (Debye) : 1.83099 O -0.639456 -2.179811 0.126920 H -1.470581 -2.375033 -0.361986 H 0.151910 -2.413916 -0.433916 Water-30water-NPT-pos-1_02122 FINAL SINGLE POINT ENERGY -76.372840292655 Magnitude (Debye) : 1.80256 O -0.645450 -2.182821 0.126050 H -1.448590 -2.367130 -0.355786 H 0.167266 -2.397204 -0.420100 Water-30water-NPT-pos-1_02123 FINAL SINGLE POINT ENERGY -76.372587612868 Magnitude (Debye) : 1.77855 O -0.650411 -2.185845 0.125017 H -1.427621 -2.363722 -0.352075 H 0.168568 -2.380936 -0.401243 Water-30water-NPT-pos-1_02124 FINAL SINGLE POINT ENERGY -76.373095722498 Magnitude (Debye) : 1.76275 O -0.653800 -2.188660 0.124380 H -1.418332 -2.367588 -0.357662 H 0.157838 -2.366285 -0.379101 Water-30water-NPT-pos-1_02125 FINAL SINGLE POINT ENERGY -76.374213678581 Magnitude (Debye) : 1.76016 O -0.655803 -2.191096 0.124564 H -1.424281 -2.379837 -0.375010 H 0.141561 -2.355252 -0.357694 Water-30water-NPT-pos-1_02126 FINAL SINGLE POINT ENERGY -76.374031816106 Magnitude (Debye) : 1.77368 O -0.657462 -2.193113 0.125666 H -1.438636 -2.399083 -0.399878 H 0.129391 -2.350253 -0.342573 Water-30water-NPT-pos-1_02127 FINAL SINGLE POINT ENERGY -76.373199589777 Magnitude (Debye) : 1.80024 O -0.659955 -2.194779 0.127503 H -1.450526 -2.422610 -0.424990 H 0.129264 -2.353139 -0.338030 Water-30water-NPT-pos-1_02128 FINAL SINGLE POINT ENERGY -76.373020944109 Magnitude (Debye) : 1.83372 O -0.663785 -2.196254 0.129660 H -1.451773 -2.447850 -0.444354 H 0.141118 -2.364022 -0.343571 Water-30water-NPT-pos-1_02129 FINAL SINGLE POINT ENERGY -76.373185158849 Magnitude (Debye) : 1.86927 O -0.668656 -2.197765 0.131599 H -1.438954 -2.473002 -0.454789 H 0.157010 -2.381207 -0.354030 Water-30water-NPT-pos-1_02130 FINAL SINGLE POINT ENERGY -76.373491704066 Magnitude (Debye) : 1.90366 O -0.673893 -2.199514 0.132896 H -1.413211 -2.497266 -0.456018 H 0.167434 -2.402217 -0.363141 Water-30water-NPT-pos-1_02131 FINAL SINGLE POINT ENERGY -76.373922599773 Magnitude (Debye) : 1.93441 O -0.678773 -2.201598 0.133412 H -1.379797 -2.521153 -0.450635 H 0.166108 -2.424720 -0.366205 Water-30water-NPT-pos-1_02132 FINAL SINGLE POINT ENERGY -76.374206804553 Magnitude (Debye) : 1.96037 O -0.682671 -2.203967 0.133324 H -1.347181 -2.546718 -0.443783 H 0.151389 -2.447037 -0.360900 Water-30water-NPT-pos-1_02133 FINAL SINGLE POINT ENERGY -76.374489037458 Magnitude (Debye) : 1.98264 O -0.685237 -2.206452 0.133012 H -1.324315 -2.576862 -0.441224 H 0.126363 -2.468506 -0.347429 Water-30water-NPT-pos-1_02134 FINAL SINGLE POINT ENERGY -76.374513496916 Magnitude (Debye) : 2.00392 O -0.686675 -2.208903 0.132811 H -1.315892 -2.612901 -0.445353 H 0.098580 -2.489863 -0.328567 Water-30water-NPT-pos-1_02135 FINAL SINGLE POINT ENERGY -76.373474854651 Magnitude (Debye) : 2.02560 O -0.687799 -2.211313 0.132815 H -1.319791 -2.652392 -0.452881 H 0.078472 -2.513294 -0.308989 Water-30water-NPT-pos-1_02136 FINAL SINGLE POINT ENERGY -76.372276634443 Magnitude (Debye) : 2.04555 O -0.689549 -2.213825 0.132881 H -1.329908 -2.690159 -0.457506 H 0.074616 -2.541095 -0.292700 Water-30water-NPT-pos-1_02137 FINAL SINGLE POINT ENERGY -76.371917780945 Magnitude (Debye) : 2.05866 O -0.692348 -2.216724 0.132680 H -1.340323 -2.721083 -0.453913 H 0.087655 -2.573020 -0.279717 Water-30water-NPT-pos-1_02138 FINAL SINGLE POINT ENERGY -76.371907640115 Magnitude (Debye) : 2.05937 O -0.695961 -2.220403 0.131814 H -1.347272 -2.741872 -0.439529 H 0.109976 -2.605434 -0.266210 Water-30water-NPT-pos-1_02139 FINAL SINGLE POINT ENERGY -76.372199317408 Magnitude (Debye) : 2.04412 O -0.699835 -2.225185 0.130050 H -1.349645 -2.751702 -0.414658 H 0.131504 -2.633510 -0.247897 Water-30water-NPT-pos-1_02140 FINAL SINGLE POINT ENERGY -76.373035221974 Magnitude (Debye) : 2.01229 O -0.703383 -2.231162 0.127443 H -1.349225 -2.752527 -0.382271 H 0.144514 -2.653602 -0.222361 Water-30water-NPT-pos-1_02141 FINAL SINGLE POINT ENERGY -76.374063932070 Magnitude (Debye) : 1.96629 O -0.706084 -2.238117 0.124336 H -1.350793 -2.749131 -0.347594 H 0.145331 -2.664295 -0.189445 Water-30water-NPT-pos-1_02142 FINAL SINGLE POINT ENERGY -76.375012761528 Magnitude (Debye) : 1.91156 O -0.707589 -2.245580 0.121237 H -1.360938 -2.747962 -0.316676 H 0.134760 -2.666730 -0.150914 Water-30water-NPT-pos-1_02143 FINAL SINGLE POINT ENERGY -76.375578007372 Magnitude (Debye) : 1.85634 O -0.707996 -2.253035 0.118601 H -1.384043 -2.753737 -0.293304 H 0.118411 -2.664749 -0.110004 Water-30water-NPT-pos-1_02144 FINAL SINGLE POINT ENERGY -76.374723983339 Magnitude (Debye) : 1.80935 O -0.708092 -2.260138 0.116624 H -1.417745 -2.766083 -0.276587 H 0.106080 -2.664474 -0.070601 Water-30water-NPT-pos-1_02145 FINAL SINGLE POINT ENERGY -76.373047774055 Magnitude (Debye) : 1.77491 O -0.709010 -2.266784 0.115242 H -1.453829 -2.780616 -0.262566 H 0.107338 -2.671977 -0.035594 Water-30water-NPT-pos-1_02146 FINAL SINGLE POINT ENERGY -76.371849501972 Magnitude (Debye) : 1.75101 O -0.711400 -2.273124 0.114247 H -1.483394 -2.792775 -0.247538 H 0.123579 -2.689210 -0.005363 Water-30water-NPT-pos-1_02147 FINAL SINGLE POINT ENERGY -76.370743067952 Magnitude (Debye) : 1.73424 O -0.715074 -2.279511 0.113436 H -1.500507 -2.800062 -0.229589 H 0.145937 -2.712803 0.021515 Water-30water-NPT-pos-1_02148 FINAL SINGLE POINT ENERGY -76.369904494646 Magnitude (Debye) : 1.72317 O -0.719377 -2.286277 0.112725 H -1.503346 -2.802419 -0.208580 H 0.162423 -2.737416 0.046376 Water-30water-NPT-pos-1_02149 FINAL SINGLE POINT ENERGY -76.370078006669 Magnitude (Debye) : 1.71751 O -0.723596 -2.293541 0.112176 H -1.494388 -2.802137 -0.185838 H 0.164427 -2.758913 0.069774 Water-30water-NPT-pos-1_02150 FINAL SINGLE POINT ENERGY -76.371168274725 Magnitude (Debye) : 1.71728 O -0.727101 -2.301152 0.111956 H -1.480194 -2.803672 -0.163840 H 0.148740 -2.775483 0.091766 Water-30water-NPT-pos-1_02151 FINAL SINGLE POINT ENERGY -76.372624900091 Magnitude (Debye) : 1.72429 O -0.729472 -2.308731 0.112270 H -1.469678 -2.812608 -0.145485 H 0.117728 -2.787910 0.112267 Water-30water-NPT-pos-1_02152 FINAL SINGLE POINT ENERGY -76.373791741939 Magnitude (Debye) : 1.74330 O -0.730788 -2.315835 0.113232 H -1.469499 -2.832725 -0.132527 H 0.079339 -2.799874 0.131351 Water-30water-NPT-pos-1_02153 FINAL SINGLE POINT ENERGY -76.373950314707 Magnitude (Debye) : 1.77838 O -0.731842 -2.322161 0.114772 H -1.479300 -2.862766 -0.124254 H 0.045757 -2.817669 0.149520 Water-30water-NPT-pos-1_02154 FINAL SINGLE POINT ENERGY -76.374033989177 Magnitude (Debye) : 1.82669 O -0.733694 -2.327687 0.116677 H -1.492689 -2.896939 -0.118194 H 0.027501 -2.847137 0.167650 Water-30water-NPT-pos-1_02155 FINAL SINGLE POINT ENERGY -76.374361800812 Magnitude (Debye) : 1.87943 O -0.736815 -2.332800 0.118752 H -1.502409 -2.928479 -0.111910 H 0.025074 -2.888065 0.186300 Water-30water-NPT-pos-1_02156 FINAL SINGLE POINT ENERGY -76.373779262995 Magnitude (Debye) : 1.92731 O -0.740893 -2.338217 0.120925 H -1.503804 -2.952280 -0.103954 H 0.029294 -2.933186 0.205101 Water-30water-NPT-pos-1_02157 FINAL SINGLE POINT ENERGY -76.372863395867 Magnitude (Debye) : 1.96356 O -0.745310 -2.344620 0.123235 H -1.495787 -2.965833 -0.094002 H 0.029690 -2.973401 0.223109 Water-30water-NPT-pos-1_02158 FINAL SINGLE POINT ENERGY -76.372905699432 Magnitude (Debye) : 1.98434 O -0.749483 -2.352375 0.125787 H -1.480886 -2.969578 -0.082748 H 0.019832 -3.002078 0.239442 Water-30water-NPT-pos-1_02159 FINAL SINGLE POINT ENERGY -76.373831274355 Magnitude (Debye) : 1.98880 O -0.752933 -2.361442 0.128719 H -1.464987 -2.966971 -0.071773 H -0.001806 -3.016366 0.253645 Water-30water-NPT-pos-1_02160 FINAL SINGLE POINT ENERGY -76.374678960729 Magnitude (Debye) : 1.97963 O -0.755334 -2.371394 0.132167 H -1.456182 -2.963656 -0.063224 H -0.032169 -3.017493 0.265913 Water-30water-NPT-pos-1_02161 FINAL SINGLE POINT ENERGY -76.374786969346 Magnitude (Debye) : 1.96325 O -0.756708 -2.381570 0.136184 H -1.461431 -2.964664 -0.058901 H -0.063793 -3.011059 0.277325 Water-30water-NPT-pos-1_02162 FINAL SINGLE POINT ENERGY -76.374264615287 Magnitude (Debye) : 1.94724 O -0.757656 -2.391333 0.140665 H -1.481919 -2.970631 -0.059017 H -0.085880 -3.006424 0.289874 Water-30water-NPT-pos-1_02163 FINAL SINGLE POINT ENERGY -76.374364086829 Magnitude (Debye) : 1.93472 O -0.759104 -2.400361 0.145380 H -1.511932 -2.977327 -0.061931 H -0.089230 -3.012430 0.305593 Water-30water-NPT-pos-1_02164 FINAL SINGLE POINT ENERGY -76.374869077949 Magnitude (Debye) : 1.92201 O -0.761574 -2.408870 0.150162 H -1.542784 -2.979245 -0.065235 H -0.073918 -3.030238 0.324649 Water-30water-NPT-pos-1_02165 FINAL SINGLE POINT ENERGY -76.374030580312 Magnitude (Debye) : 1.90295 O -0.764882 -2.417482 0.155021 H -1.567147 -2.972798 -0.066906 H -0.049724 -3.052656 0.344793 Water-30water-NPT-pos-1_02166 FINAL SINGLE POINT ENERGY -76.372436565969 Magnitude (Debye) : 1.87408 O -0.768505 -2.426755 0.160069 H -1.581138 -2.957326 -0.065823 H -0.028415 -3.070969 0.363052 Water-30water-NPT-pos-1_02167 FINAL SINGLE POINT ENERGY -76.371786586995 Magnitude (Debye) : 1.83538 O -0.771894 -2.436903 0.165438 H -1.584901 -2.934926 -0.061910 H -0.018261 -3.079685 0.377225 Water-30water-NPT-pos-1_02168 FINAL SINGLE POINT ENERGY -76.372364738009 Magnitude (Debye) : 1.78926 O -0.774558 -2.447759 0.171253 H -1.582578 -2.909936 -0.056144 H -0.022771 -3.077393 0.386325 Water-30water-NPT-pos-1_02169 FINAL SINGLE POINT ENERGY -76.373081182740 Magnitude (Debye) : 1.74063 O -0.776132 -2.458850 0.177603 H -1.581320 -2.887846 -0.050335 H -0.040643 -3.066562 0.390681 Water-30water-NPT-pos-1_02170 FINAL SINGLE POINT ENERGY -76.372688886089 Magnitude (Debye) : 1.69828 O -0.776590 -2.469507 0.184479 H -1.588131 -2.873225 -0.046281 H -0.065465 -3.053571 0.392110 Water-30water-NPT-pos-1_02171 FINAL SINGLE POINT ENERGY -76.371117713131 Magnitude (Debye) : 1.67282 O -0.776508 -2.479034 0.191696 H -1.605118 -2.867437 -0.044439 H -0.086232 -3.048225 0.393834 Water-30water-NPT-pos-1_02172 FINAL SINGLE POINT ENERGY -76.370485683326 Magnitude (Debye) : 1.66896 O -0.776850 -2.486957 0.198948 H -1.627789 -2.868492 -0.043426 H -0.092372 -3.059831 0.399021 Water-30water-NPT-pos-1_02173 FINAL SINGLE POINT ENERGY -76.371111727652 Magnitude (Debye) : 1.68238 O -0.778151 -2.493357 0.206054 H -1.648557 -2.873186 -0.041041 H -0.083057 -3.089695 0.408017 Water-30water-NPT-pos-1_02174 FINAL SINGLE POINT ENERGY -76.370675946981 Magnitude (Debye) : 1.70593 O -0.780170 -2.498863 0.213053 H -1.661060 -2.878945 -0.035503 H -0.068346 -3.129728 0.418009 Water-30water-NPT-pos-1_02175 FINAL SINGLE POINT ENERGY -76.369518375058 Magnitude (Debye) : 1.73395 O -0.782341 -2.504193 0.220079 H -1.662246 -2.884399 -0.026026 H -0.060093 -3.169484 0.425698 Water-30water-NPT-pos-1_02176 FINAL SINGLE POINT ENERGY -76.369649793468 Magnitude (Debye) : 1.76252 O -0.784136 -2.509832 0.227259 H -1.652844 -2.889404 -0.012898 H -0.065842 -3.201356 0.429053 Water-30water-NPT-pos-1_02177 FINAL SINGLE POINT ENERGY -76.371669818923 Magnitude (Debye) : 1.78928 O -0.785139 -2.515955 0.234690 H -1.637164 -2.894981 0.002625 H -0.087937 -3.221710 0.427511 Water-30water-NPT-pos-1_02178 FINAL SINGLE POINT ENERGY -76.374317138890 Magnitude (Debye) : 1.81423 O -0.785081 -2.522437 0.242436 H -1.622088 -2.902962 0.018647 H -0.123944 -3.230991 0.421813 Water-30water-NPT-pos-1_02179 FINAL SINGLE POINT ENERGY -76.375604863295 Magnitude (Debye) : 1.84067 O -0.783993 -2.528871 0.250483 H -1.614467 -2.914920 0.033361 H -0.166789 -3.234232 0.413926 Water-30water-NPT-pos-1_02180 FINAL SINGLE POINT ENERGY -76.374914645902 Magnitude (Debye) : 1.87336 O -0.782384 -2.534656 0.258692 H -1.617433 -2.930576 0.046028 H -0.205568 -3.241160 0.406794 Water-30water-NPT-pos-1_02181 FINAL SINGLE POINT ENERGY -76.374465822066 Magnitude (Debye) : 1.91329 O -0.781064 -2.539279 0.266852 H -1.628716 -2.947171 0.057326 H -0.229876 -3.262314 0.403129 Water-30water-NPT-pos-1_02182 FINAL SINGLE POINT ENERGY -76.375099173482 Magnitude (Debye) : 1.95488 O -0.780540 -2.542819 0.274831 H -1.642753 -2.960686 0.068688 H -0.237289 -3.299832 0.403530 Water-30water-NPT-pos-1_02183 FINAL SINGLE POINT ENERGY -76.374530535205 Magnitude (Debye) : 1.98895 O -0.780731 -2.546053 0.282646 H -1.654064 -2.967624 0.081384 H -0.234483 -3.344241 0.406416 Water-30water-NPT-pos-1_02184 FINAL SINGLE POINT ENERGY -76.372802368671 Magnitude (Debye) : 2.00795 O -0.781276 -2.549897 0.290372 H -1.659421 -2.966069 0.096037 H -0.230276 -3.382621 0.409861 Water-30water-NPT-pos-1_02185 FINAL SINGLE POINT ENERGY -76.372015672588 Magnitude (Debye) : 2.00826 O -0.781803 -2.554942 0.298084 H -1.658676 -2.956010 0.112510 H -0.230742 -3.405728 0.412656 Water-30water-NPT-pos-1_02186 FINAL SINGLE POINT ENERGY -76.373125586076 Magnitude (Debye) : 1.98987 O -0.781974 -2.561342 0.305850 H -1.654778 -2.939209 0.130001 H -0.238397 -3.409813 0.414350 Water-30water-NPT-pos-1_02187 FINAL SINGLE POINT ENERGY -76.375121320122 Magnitude (Debye) : 1.95607 O -0.781527 -2.568835 0.313721 H -1.652956 -2.918600 0.147330 H -0.252447 -3.396612 0.415104 Water-30water-NPT-pos-1_02188 FINAL SINGLE POINT ENERGY -76.375962215905 Magnitude (Debye) : 1.91384 O -0.780416 -2.576790 0.321701 H -1.658484 -2.897105 0.163454 H -0.268711 -3.373600 0.415677 Water-30water-NPT-pos-1_02189 FINAL SINGLE POINT ENERGY -76.374769801239 Magnitude (Debye) : 1.87301 O -0.779003 -2.584290 0.329708 H -1.673421 -2.876357 0.178069 H -0.279746 -3.353758 0.417389 Water-30water-NPT-pos-1_02190 FINAL SINGLE POINT ENERGY -76.373893401395 Magnitude (Debye) : 1.84115 O -0.777984 -2.590447 0.337601 H -1.694816 -2.856461 0.191766 H -0.277759 -3.350930 0.421610 Water-30water-NPT-pos-1_02191 FINAL SINGLE POINT ENERGY -76.374437673646 Magnitude (Debye) : 1.81875 O -0.777843 -2.595005 0.345275 H -1.716429 -2.837009 0.205561 H -0.261488 -3.369199 0.428620 Water-30water-NPT-pos-1_02192 FINAL SINGLE POINT ENERGY -76.373685912457 Magnitude (Debye) : 1.80171 O -0.778476 -2.598533 0.352722 H -1.732129 -2.818066 0.220282 H -0.238732 -3.399126 0.437325 Water-30water-NPT-pos-1_02193 FINAL SINGLE POINT ENERGY -76.371411592208 Magnitude (Debye) : 1.78649 O -0.779456 -2.601823 0.359990 H -1.738276 -2.800361 0.236264 H -0.219931 -3.427275 0.446334 Water-30water-NPT-pos-1_02194 FINAL SINGLE POINT ENERGY -76.369993352243 Magnitude (Debye) : 1.77176 O -0.780331 -2.605405 0.367134 H -1.734645 -2.785055 0.253327 H -0.212565 -3.444181 0.454702 Water-30water-NPT-pos-1_02195 FINAL SINGLE POINT ENERGY -76.370760746158 Magnitude (Debye) : 1.75783 O -0.780702 -2.609460 0.374208 H -1.724433 -2.773477 0.270889 H -0.219876 -3.445988 0.461995 Water-30water-NPT-pos-1_02196 FINAL SINGLE POINT ENERGY -76.372850987841 Magnitude (Debye) : 1.74704 O -0.780280 -2.613840 0.381249 H -1.713380 -2.766834 0.288175 H -0.241037 -3.434186 0.468234 Water-30water-NPT-pos-1_02197 FINAL SINGLE POINT ENERGY -76.374051937181 Magnitude (Debye) : 1.74471 O -0.779017 -2.618072 0.388254 H -1.707523 -2.765816 0.304504 H -0.271097 -3.415842 0.473993 Water-30water-NPT-pos-1_02198 FINAL SINGLE POINT ENERGY -76.373369217060 Magnitude (Debye) : 1.75777 O -0.777289 -2.621365 0.395153 H -1.709991 -2.770205 0.319555 H -0.301336 -3.403586 0.480522 Water-30water-NPT-pos-1_02199 FINAL SINGLE POINT ENERGY -76.373348895369 Magnitude (Debye) : 1.78908 O -0.775780 -2.622898 0.401823 H -1.719178 -2.778816 0.333431 H -0.322705 -3.411096 0.489382 Water-30water-NPT-pos-1_02200 FINAL SINGLE POINT ENERGY -76.375024877273 Magnitude (Debye) : 1.83396 O -0.774956 -2.622520 0.408187 H -1.730149 -2.789909 0.346435 H -0.332841 -3.441743 0.501241 Water-30water-NPT-pos-1_02201 FINAL SINGLE POINT ENERGY -76.375160383882 Magnitude (Debye) : 1.88309 O -0.774781 -2.621006 0.414266 H -1.737646 -2.801673 0.358820 H -0.337543 -3.484197 0.515253 Water-30water-NPT-pos-1_02202 FINAL SINGLE POINT ENERGY -76.373326460790 Magnitude (Debye) : 1.92722 O -0.775006 -2.619417 0.420128 H -1.738309 -2.812496 0.370670 H -0.344060 -3.522683 0.529997 Water-30water-NPT-pos-1_02203 FINAL SINGLE POINT ENERGY -76.371995154487 Magnitude (Debye) : 1.96017 O -0.775390 -2.618538 0.425839 H -1.731637 -2.821140 0.381899 H -0.356613 -3.545813 0.544324 Water-30water-NPT-pos-1_02204 FINAL SINGLE POINT ENERGY -76.372637289149 Magnitude (Debye) : 1.97905 O -0.775718 -2.618749 0.431443 H -1.720094 -2.826872 0.392307 H -0.376061 -3.548547 0.557579 Water-30water-NPT-pos-1_02205 FINAL SINGLE POINT ENERGY -76.374483130852 Magnitude (Debye) : 1.98407 O -0.775808 -2.620023 0.436958 H -1.708446 -2.829470 0.401635 H -0.400534 -3.531949 0.569666 Water-30water-NPT-pos-1_02206 FINAL SINGLE POINT ENERGY -76.375343918373 Magnitude (Debye) : 1.97882 O -0.775595 -2.621928 0.442352 H -1.702066 -2.828956 0.409633 H -0.425717 -3.503365 0.581279 Water-30water-NPT-pos-1_02207 FINAL SINGLE POINT ENERGY -76.374144987871 Magnitude (Debye) : 1.96992 O -0.775275 -2.623628 0.447516 H -1.704348 -2.825122 0.416139 H -0.445182 -3.476370 0.594221 Water-30water-NPT-pos-1_02208 FINAL SINGLE POINT ENERGY -76.373472031554 Magnitude (Debye) : 1.96341 O -0.775294 -2.624174 0.452280 H -1.714741 -2.817327 0.421152 H -0.452415 -3.466390 0.611081 Water-30water-NPT-pos-1_02209 FINAL SINGLE POINT ENERGY -76.374973516113 Magnitude (Debye) : 1.95957 O -0.776038 -2.623218 0.456536 H -1.729154 -2.804892 0.424857 H -0.445384 -3.479064 0.633261 Water-30water-NPT-pos-1_02210 FINAL SINGLE POINT ENERGY -76.375422544409 Magnitude (Debye) : 1.95275 O -0.777549 -2.621356 0.460352 H -1.742327 -2.787688 0.427591 H -0.428632 -3.504394 0.659243 Water-30water-NPT-pos-1_02211 FINAL SINGLE POINT ENERGY -76.373601150757 Magnitude (Debye) : 1.93703 O -0.779626 -2.619509 0.463894 H -1.750200 -2.766354 0.429745 H -0.409349 -3.526769 0.685866 Water-30water-NPT-pos-1_02212 FINAL SINGLE POINT ENERGY -76.371750200654 Magnitude (Debye) : 1.90971 O -0.781992 -2.618317 0.467315 H -1.751208 -2.742149 0.431686 H -0.393468 -3.534812 0.710276 Water-30water-NPT-pos-1_02213 FINAL SINGLE POINT ENERGY -76.371743472671 Magnitude (Debye) : 1.87136 O -0.784337 -2.618015 0.470711 H -1.746605 -2.716685 0.433700 H -0.384599 -3.523628 0.730684 Water-30water-NPT-pos-1_02214 FINAL SINGLE POINT ENERGY -76.373342685862 Magnitude (Debye) : 1.82510 O -0.786362 -2.618483 0.474109 H -1.739947 -2.691588 0.435974 H -0.383981 -3.494231 0.746591 Water-30water-NPT-pos-1_02215 FINAL SINGLE POINT ENERGY -76.374542065706 Magnitude (Debye) : 1.77710 O -0.787884 -2.619276 0.477437 H -1.735639 -2.668149 0.438624 H -0.390254 -3.453274 0.759146 Water-30water-NPT-pos-1_02216 FINAL SINGLE POINT ENERGY -76.373532608901 Magnitude (Debye) : 1.73674 O -0.789000 -2.619617 0.480481 H -1.736741 -2.647144 0.441767 H -0.399032 -3.413002 0.771681 Water-30water-NPT-pos-1_02217 FINAL SINGLE POINT ENERGY -76.371911032502 Magnitude (Debye) : 1.71278 O -0.790124 -2.618558 0.482903 H -1.743293 -2.628945 0.445604 H -0.403921 -3.388362 0.789323 Water-30water-NPT-pos-1_02218 FINAL SINGLE POINT ENERGY -76.372412221939 Magnitude (Debye) : 1.70797 O -0.791667 -2.615560 0.484447 H -1.752608 -2.613834 0.450435 H -0.401247 -3.387531 0.815657 Water-30water-NPT-pos-1_02219 FINAL SINGLE POINT ENERGY -76.372911708546 Magnitude (Debye) : 1.71896 O -0.793646 -2.610984 0.485201 H -1.761126 -2.602150 0.456590 H -0.394375 -3.404095 0.848728 Water-30water-NPT-pos-1_02220 FINAL SINGLE POINT ENERGY -76.371445788896 Magnitude (Debye) : 1.73977 O -0.795784 -2.605695 0.485506 H -1.766158 -2.594142 0.464307 H -0.390374 -3.423811 0.882658 Water-30water-NPT-pos-1_02221 FINAL SINGLE POINT ENERGY -76.369794386555 Magnitude (Debye) : 1.76448 O -0.797791 -2.600444 0.485705 H -1.766746 -2.589768 0.473634 H -0.394786 -3.434785 0.911810 Water-30water-NPT-pos-1_02222 FINAL SINGLE POINT ENERGY -76.370118729450 Magnitude (Debye) : 1.78912 O -0.799458 -2.595675 0.486035 H -1.763768 -2.588631 0.484400 H -0.410087 -3.430762 0.932631 Water-30water-NPT-pos-1_02223 FINAL SINGLE POINT ENERGY -76.372598584941 Magnitude (Debye) : 1.81214 O -0.800664 -2.591529 0.486598 H -1.759471 -2.590014 0.496245 H -0.435971 -3.410901 0.943980 Water-30water-NPT-pos-1_02224 FINAL SINGLE POINT ENERGY -76.375267253464 Magnitude (Debye) : 1.83465 O -0.801427 -2.587844 0.487337 H -1.756515 -2.592950 0.508649 H -0.469583 -3.379575 0.947474 Water-30water-NPT-pos-1_02225 FINAL SINGLE POINT ENERGY -76.375674293660 Magnitude (Debye) : 1.85989 O -0.801967 -2.584124 0.487991 H -1.756765 -2.596263 0.520940 H -0.505580 -3.346579 0.948093 Water-30water-NPT-pos-1_02226 FINAL SINGLE POINT ENERGY -76.374506362034 Magnitude (Debye) : 1.89110 O -0.802682 -2.579623 0.488126 H -1.760464 -2.598656 0.532285 H -0.537273 -3.325391 0.953621 Water-30water-NPT-pos-1_02227 FINAL SINGLE POINT ENERGY -76.374868466075 Magnitude (Debye) : 1.92822 O -0.803933 -2.573830 0.487415 H -1.766333 -2.598899 0.541791 H -0.560105 -3.325347 0.970046 Water-30water-NPT-pos-1_02228 FINAL SINGLE POINT ENERGY -76.375637511814 Magnitude (Debye) : 1.96593 O -0.805802 -2.567028 0.486016 H -1.772393 -2.596025 0.548669 H -0.574549 -3.342695 0.995441 Water-30water-NPT-pos-1_02229 FINAL SINGLE POINT ENERGY -76.374389171704 Magnitude (Debye) : 1.99603 O -0.808173 -2.560058 0.484465 H -1.776909 -2.589424 0.552345 H -0.584021 -3.364392 1.021667 Water-30water-NPT-pos-1_02230 FINAL SINGLE POINT ENERGY -76.372333601540 Magnitude (Debye) : 2.01186 O -0.810897 -2.553700 0.483274 H -1.779052 -2.578833 0.552504 H -0.591548 -3.378280 1.040725 Water-30water-NPT-pos-1_02231 FINAL SINGLE POINT ENERGY -76.371753700426 Magnitude (Debye) : 2.01037 O -0.813839 -2.548396 0.482748 H -1.779166 -2.564266 0.549079 H -0.598832 -3.377501 1.047831 Water-30water-NPT-pos-1_02232 FINAL SINGLE POINT ENERGY -76.373298603501 Magnitude (Debye) : 1.99170 O -0.816872 -2.544248 0.482969 H -1.778591 -2.545934 0.542211 H -0.606474 -3.360677 1.041743 Water-30water-NPT-pos-1_02233 FINAL SINGLE POINT ENERGY -76.375464750335 Magnitude (Debye) : 1.95899 O -0.819914 -2.541031 0.483798 H -1.779022 -2.524173 0.532169 H -0.614089 -3.331606 1.024741 Water-30water-NPT-pos-1_02234 FINAL SINGLE POINT ENERGY -76.375848668643 Magnitude (Debye) : 1.91856 O -0.822992 -2.538167 0.484855 H -1.781588 -2.499415 0.519290 H -0.620138 -3.299461 1.002887 Water-30water-NPT-pos-1_02235 FINAL SINGLE POINT ENERGY -76.374495368453 Magnitude (Debye) : 1.87867 O -0.826277 -2.534779 0.485558 H -1.786157 -2.472276 0.503953 H -0.622016 -3.277672 0.985288 Water-30water-NPT-pos-1_02236 FINAL SINGLE POINT ENERGY -76.374474650693 Magnitude (Debye) : 1.84531 O -0.829974 -2.530105 0.485410 H -1.791402 -2.443684 0.486667 H -0.617696 -3.277282 0.979464 Water-30water-NPT-pos-1_02237 FINAL SINGLE POINT ENERGY -76.375238301519 Magnitude (Debye) : 1.81908 O -0.834095 -2.524129 0.484410 H -1.795625 -2.414896 0.468134 H -0.608546 -3.296993 0.984675 Water-30water-NPT-pos-1_02238 FINAL SINGLE POINT ENERGY -76.373826535975 Magnitude (Debye) : 1.79717 O -0.838412 -2.517527 0.483000 H -1.797630 -2.387310 0.449193 H -0.599151 -3.324420 0.993052 Water-30water-NPT-pos-1_02239 FINAL SINGLE POINT ENERGY -76.371008112516 Magnitude (Debye) : 1.77660 O -0.842631 -2.511034 0.481638 H -1.797159 -2.362162 0.430632 H -0.594243 -3.346509 0.996562 Water-30water-NPT-pos-1_02240 FINAL SINGLE POINT ENERGY -76.369404381777 Magnitude (Debye) : 1.75593 O -0.846504 -2.505105 0.480599 H -1.794857 -2.340304 0.413042 H -0.596938 -3.355178 0.990473 Water-30water-NPT-pos-1_02241 FINAL SINGLE POINT ENERGY -76.370202518046 Magnitude (Debye) : 1.73595 O -0.849872 -2.499884 0.479965 H -1.791917 -2.322148 0.396753 H -0.608508 -3.347955 0.973514 Water-30water-NPT-pos-1_02242 FINAL SINGLE POINT ENERGY -76.372261822107 Magnitude (Debye) : 1.72004 O -0.852693 -2.495204 0.479643 H -1.789566 -2.307747 0.381856 H -0.628452 -3.327736 0.947556 Water-30water-NPT-pos-1_02243 FINAL SINGLE POINT ENERGY -76.373136520307 Magnitude (Debye) : 1.71391 O -0.855068 -2.490555 0.479349 H -1.788579 -2.296900 0.368247 H -0.654464 -3.303100 0.917623 Water-30water-NPT-pos-1_02244 FINAL SINGLE POINT ENERGY -76.372414418472 Magnitude (Debye) : 1.72300 O -0.857218 -2.485106 0.478638 H -1.789119 -2.289238 0.355694 H -0.682877 -3.287661 0.891233 Water-30water-NPT-pos-1_02245 FINAL SINGLE POINT ENERGY -76.373042495684 Magnitude (Debye) : 1.74913 O -0.859352 -2.478104 0.477129 H -1.790975 -2.284297 0.343924 H -0.710615 -3.293787 0.874772 Water-30water-NPT-pos-1_02246 FINAL SINGLE POINT ENERGY -76.374873023206 Magnitude (Debye) : 1.78928 O -0.861493 -2.469583 0.474850 H -1.793923 -2.281601 0.332705 H -0.737498 -3.321360 0.868041 Water-30water-NPT-pos-1_02247 FINAL SINGLE POINT ENERGY -76.374707728751 Magnitude (Debye) : 1.83631 O -0.863543 -2.460394 0.472195 H -1.797769 -2.280683 0.321867 H -0.765130 -3.357231 0.864929 Water-30water-NPT-pos-1_02248 FINAL SINGLE POINT ENERGY -76.372809201303 Magnitude (Debye) : 1.88195 O -0.865469 -2.451506 0.469571 H -1.802131 -2.281050 0.311292 H -0.794324 -3.386413 0.859141 Water-30water-NPT-pos-1_02249 FINAL SINGLE POINT ENERGY -76.371655829168 Magnitude (Debye) : 1.92013 O -0.867346 -2.443575 0.467219 H -1.806339 -2.282125 0.300905 H -0.824490 -3.399063 0.847085 Water-30water-NPT-pos-1_02250 FINAL SINGLE POINT ENERGY -76.372566536811 Magnitude (Debye) : 1.94786 O -0.869319 -2.436880 0.465214 H -1.809606 -2.283191 0.290648 H -0.854170 -3.391531 0.827895 Water-30water-NPT-pos-1_02251 FINAL SINGLE POINT ENERGY -76.374655922843 Magnitude (Debye) : 1.96471 O -0.871537 -2.431346 0.463487 H -1.811343 -2.283355 0.280440 H -0.881611 -3.366077 0.803006 Water-30water-NPT-pos-1_02252 FINAL SINGLE POINT ENERGY -76.375581681329 Magnitude (Debye) : 1.97253 O -0.874112 -2.426520 0.461836 H -1.811418 -2.281554 0.270139 H -0.905227 -3.331118 0.775992 Water-30water-NPT-pos-1_02253 FINAL SINGLE POINT ENERGY -76.374326805955 Magnitude (Debye) : 1.97545 O -0.877078 -2.421578 0.459937 H -1.810253 -2.276667 0.259551 H -0.924044 -3.300954 0.752232 Water-30water-NPT-pos-1_02254 FINAL SINGLE POINT ENERGY -76.373630232728 Magnitude (Debye) : 1.97801 O -0.880387 -2.415631 0.457470 H -1.808727 -2.267753 0.248486 H -0.937939 -3.290675 0.736941 Water-30water-NPT-pos-1_02255 FINAL SINGLE POINT ENERGY -76.374957403579 Magnitude (Debye) : 1.98142 O -0.883968 -2.408437 0.454346 H -1.807845 -2.254380 0.236883 H -0.947053 -3.304662 0.731498 Water-30water-NPT-pos-1_02256 FINAL SINGLE POINT ENERGY -76.375330047887 Magnitude (Debye) : 1.98207 O -0.887796 -2.400663 0.450764 H -1.808263 -2.236803 0.224916 H -0.951162 -3.332219 0.732482 Water-30water-NPT-pos-1_02257 FINAL SINGLE POINT ENERGY -76.373709361658 Magnitude (Debye) : 1.97479 O -0.891878 -2.393245 0.447000 H -1.809908 -2.215903 0.213042 H -0.950126 -3.357656 0.735065 Water-30water-NPT-pos-1_02258 FINAL SINGLE POINT ENERGY -76.372095374505 Magnitude (Debye) : 1.95629 O -0.896231 -2.386837 0.443241 H -1.811980 -2.192957 0.201951 H -0.944420 -3.369377 0.735695 Water-30water-NPT-pos-1_02259 FINAL SINGLE POINT ENERGY -76.372239091017 Magnitude (Debye) : 1.92596 O -0.900853 -2.381689 0.439558 H -1.813337 -2.169403 0.192439 H -0.935103 -3.362031 0.732607 Water-30water-NPT-pos-1_02260 FINAL SINGLE POINT ENERGY -76.373994920006 Magnitude (Debye) : 1.88572 O -0.905707 -2.377689 0.435922 H -1.813072 -2.146617 0.185242 H -0.923585 -3.336180 0.725691 Water-30water-NPT-pos-1_02261 FINAL SINGLE POINT ENERGY -76.375391009960 Magnitude (Debye) : 1.84002 O -0.910715 -2.374365 0.432203 H -1.810975 -2.125721 0.180876 H -0.911337 -3.298277 0.716534 Water-30water-NPT-pos-1_02262 FINAL SINGLE POINT ENERGY -76.374642400089 Magnitude (Debye) : 1.79582 O -0.915755 -2.370895 0.428169 H -1.807749 -2.107430 0.179532 H -0.899533 -3.260765 0.708600 Water-30water-NPT-pos-1_02263 FINAL SINGLE POINT ENERGY -76.373248527666 Magnitude (Debye) : 1.76108 O -0.920690 -2.366304 0.423529 H -1.804980 -2.092031 0.181070 H -0.888741 -3.238923 0.706446 Water-30water-NPT-pos-1_02264 FINAL SINGLE POINT ENERGY -76.373594361247 Magnitude (Debye) : 1.74173 O -0.925368 -2.360099 0.418135 H -1.804865 -2.079524 0.185138 H -0.879192 -3.240836 0.712634 Water-30water-NPT-pos-1_02265 FINAL SINGLE POINT ENERGY -76.373797034704 Magnitude (Debye) : 1.73938 O -0.929604 -2.352734 0.412141 H -1.809505 -2.069903 0.191419 H -0.871667 -3.259575 0.724935 Water-30water-NPT-pos-1_02266 FINAL SINGLE POINT ENERGY -76.372264359870 Magnitude (Debye) : 1.75073 O -0.933245 -2.345151 0.405866 H -1.819807 -2.063415 0.199919 H -0.867589 -3.280228 0.738275 Water-30water-NPT-pos-1_02267 FINAL SINGLE POINT ENERGY -76.370607223080 Magnitude (Debye) : 1.77023 O -0.936273 -2.338108 0.399566 H -1.834714 -2.060640 0.211068 H -0.868221 -3.290367 0.748183 Water-30water-NPT-pos-1_02268 FINAL SINGLE POINT ENERGY -76.370742660150 Magnitude (Debye) : 1.79368 O -0.938817 -2.331978 0.393366 H -1.851521 -2.062276 0.225513 H -0.874111 -3.283601 0.752140 Water-30water-NPT-pos-1_02269 FINAL SINGLE POINT ENERGY -76.372829655098 Magnitude (Debye) : 1.81913 O -0.941095 -2.326782 0.387269 H -1.867047 -2.068699 0.243739 H -0.884952 -3.259422 0.749698 Water-30water-NPT-pos-1_02270 FINAL SINGLE POINT ENERGY -76.375132978779 Magnitude (Debye) : 1.84628 O -0.943329 -2.322231 0.381160 H -1.878892 -2.079568 0.265774 H -0.899577 -3.222948 0.742576 Water-30water-NPT-pos-1_02271 FINAL SINGLE POINT ENERGY -76.375563143259 Magnitude (Debye) : 1.87614 O -0.945690 -2.317733 0.374806 H -1.886241 -2.093659 0.291093 H -0.916085 -3.184938 0.734869 Water-30water-NPT-pos-1_02272 FINAL SINGLE POINT ENERGY -76.374701009010 Magnitude (Debye) : 1.91094 O -0.948254 -2.312537 0.367893 H -1.890107 -2.109003 0.318729 H -0.932291 -3.159458 0.732303 Water-30water-NPT-pos-1_02273 FINAL SINGLE POINT ENERGY -76.374886682746 Magnitude (Debye) : 1.95228 O -0.950982 -2.306221 0.360228 H -1.892920 -2.123319 0.347556 H -0.946398 -3.155695 0.738841 Water-30water-NPT-pos-1_02274 FINAL SINGLE POINT ENERGY -76.375118027846 Magnitude (Debye) : 1.99758 O -0.953791 -2.299172 0.351965 H -1.897306 -2.134599 0.376643 H -0.957211 -3.169780 0.752818 Water-30water-NPT-pos-1_02275 FINAL SINGLE POINT ENERGY -76.373574196813 Magnitude (Debye) : 2.03972 O -0.956664 -2.292290 0.343512 H -1.904440 -2.141517 0.405365 H -0.963879 -3.188929 0.768281 Water-30water-NPT-pos-1_02276 FINAL SINGLE POINT ENERGY -76.371277143141 Magnitude (Debye) : 2.07105 O -0.959709 -2.286369 0.335277 H -1.913198 -2.143486 0.433213 H -0.965855 -3.201120 0.779263 Water-30water-NPT-pos-1_02277 FINAL SINGLE POINT ENERGY -76.370187034700 Magnitude (Debye) : 2.08653 O -0.963118 -2.281846 0.327537 H -1.920814 -2.140434 0.459583 H -0.962959 -3.199363 0.781966 Water-30water-NPT-pos-1_02278 FINAL SINGLE POINT ENERGY -76.371099255744 Magnitude (Debye) : 2.08403 O -0.967072 -2.278798 0.320412 H -1.924409 -2.132539 0.483805 H -0.955312 -3.181962 0.775118 Water-30water-NPT-pos-1_02279 FINAL SINGLE POINT ENERGY -76.373010061832 Magnitude (Debye) : 2.06415 O -0.971669 -2.276969 0.313852 H -1.922279 -2.120067 0.505326 H -0.943180 -3.152265 0.760023 Water-30water-NPT-pos-1_02280 FINAL SINGLE POINT ENERGY -76.373989551154 Magnitude (Debye) : 2.03064 O -0.976899 -2.275776 0.307603 H -1.914488 -2.103315 0.523934 H -0.926743 -3.118807 0.740757 Water-30water-NPT-pos-1_02281 FINAL SINGLE POINT ENERGY -76.373768704212 Magnitude (Debye) : 1.99062 O -0.982665 -2.274387 0.301235 H -1.902807 -2.082628 0.539949 H -0.905826 -3.094178 0.723694 Water-30water-NPT-pos-1_02282 FINAL SINGLE POINT ENERGY -76.374524583763 Magnitude (Debye) : 1.95221 O -0.988813 -2.272099 0.294333 H -1.890107 -2.058457 0.554282 H -0.880100 -3.088973 0.714473 Water-30water-NPT-pos-1_02283 FINAL SINGLE POINT ENERGY -76.375968551607 Magnitude (Debye) : 1.92012 O -0.995112 -2.268902 0.286807 H -1.879255 -2.031490 0.568269 H -0.850424 -3.102621 0.713253 Water-30water-NPT-pos-1_02284 FINAL SINGLE POINT ENERGY -76.375590806965 Magnitude (Debye) : 1.89411 O -1.001275 -2.265448 0.278912 H -1.871790 -2.002801 0.583209 H -0.819898 -3.123592 0.714799 Water-30water-NPT-pos-1_02285 FINAL SINGLE POINT ENERGY -76.373662946964 Magnitude (Debye) : 1.87136 O -1.007079 -2.262445 0.270982 H -1.867052 -1.973923 0.599804 H -0.792743 -3.138855 0.713271 Water-30water-NPT-pos-1_02286 FINAL SINGLE POINT ENERGY -76.372323331105 Magnitude (Debye) : 1.84959 O -1.012459 -2.260289 0.263257 H -1.862515 -1.946732 0.617906 H -0.772587 -3.139999 0.705213 Water-30water-NPT-pos-1_02287 FINAL SINGLE POINT ENERGY -76.372750885859 Magnitude (Debye) : 1.82866 O -1.017483 -2.259013 0.255835 H -1.855091 -1.923084 0.636739 H -0.761494 -3.124377 0.689995 Water-30water-NPT-pos-1_02288 FINAL SINGLE POINT ENERGY -76.374094364987 Magnitude (Debye) : 1.81054 O -1.022302 -2.258329 0.248654 H -1.842485 -1.904340 0.655367 H -0.759447 -3.095050 0.669695 Water-30water-NPT-pos-1_02289 FINAL SINGLE POINT ENERGY -76.374330939853 Magnitude (Debye) : 1.79899 O -1.027116 -2.257641 0.241458 H -1.824010 -1.890939 0.673148 H -0.763954 -3.060985 0.649158 Water-30water-NPT-pos-1_02290 FINAL SINGLE POINT ENERGY -76.373401531626 Magnitude (Debye) : 1.79881 O -1.032141 -2.256142 0.233815 H -1.800836 -1.882189 0.690087 H -0.770317 -3.035807 0.635399 Water-30water-NPT-pos-1_02291 FINAL SINGLE POINT ENERGY -76.374023569832 Magnitude (Debye) : 1.81424 O -1.037477 -2.253238 0.225317 H -1.775759 -1.876339 0.707058 H -0.774103 -3.030880 0.634192 Water-30water-NPT-pos-1_02292 FINAL SINGLE POINT ENERGY -76.375696946443 Magnitude (Debye) : 1.84576 O -1.042913 -2.249153 0.215912 H -1.752272 -1.871084 0.725639 H -0.775001 -3.045172 0.644858 Water-30water-NPT-pos-1_02293 FINAL SINGLE POINT ENERGY -76.375632831461 Magnitude (Debye) : 1.88754 O -1.048057 -2.244783 0.205947 H -1.732865 -1.864483 0.747163 H -0.776612 -3.066483 0.660611 Water-30water-NPT-pos-1_02294 FINAL SINGLE POINT ENERGY -76.374173314485 Magnitude (Debye) : 1.93047 O -1.052659 -2.240979 0.195918 H -1.717541 -1.855838 0.771318 H -0.782748 -3.081979 0.673895 Water-30water-NPT-pos-1_02295 FINAL SINGLE POINT ENERGY -76.373210941735 Magnitude (Debye) : 1.96707 O -1.056737 -2.238182 0.186308 H -1.703952 -1.845771 0.795643 H -0.795396 -3.083990 0.679595 Water-30water-NPT-pos-1_02296 FINAL SINGLE POINT ENERGY -76.373584416306 Magnitude (Debye) : 1.99311 O -1.060488 -2.236435 0.177481 H -1.689020 -1.835422 0.816473 H -0.814539 -3.070683 0.675628 Water-30water-NPT-pos-1_02297 FINAL SINGLE POINT ENERGY -76.374457576516 Magnitude (Debye) : 2.00708 O -1.064161 -2.235464 0.169590 H -1.670559 -1.825508 0.830473 H -0.838402 -3.045720 0.663003 Water-30water-NPT-pos-1_02298 FINAL SINGLE POINT ENERGY -76.374175165647 Magnitude (Debye) : 2.01024 O -1.067994 -2.234721 0.162490 H -1.648070 -1.815777 0.835789 H -0.863734 -3.018151 0.646005 Water-30water-NPT-pos-1_02299 FINAL SINGLE POINT ENERGY -76.372986722577 Magnitude (Debye) : 2.00671 O -1.072155 -2.233484 0.155748 H -1.622805 -1.804871 0.832633 H -0.886593 -3.000861 0.631504 Water-30water-NPT-pos-1_02300 FINAL SINGLE POINT ENERGY -76.373319289963 Magnitude (Debye) : 2.00148 O -1.076646 -2.231249 0.148871 H -1.597343 -1.790517 0.823346 H -0.904319 -3.004130 0.625187 Water-30water-NPT-pos-1_02301 FINAL SINGLE POINT ENERGY -76.374743405036 Magnitude (Debye) : 1.99649 O -1.081235 -2.228233 0.141680 H -1.574678 -1.770165 0.811690 H -0.917504 -3.026959 0.626341 Water-30water-NPT-pos-1_02302 FINAL SINGLE POINT ENERGY -76.374866247344 Magnitude (Debye) : 1.98914 O -1.085597 -2.225234 0.134371 H -1.556816 -1.742185 0.801086 H -0.929174 -3.058011 0.628649 Water-30water-NPT-pos-1_02303 FINAL SINGLE POINT ENERGY -76.373850278904 Magnitude (Debye) : 1.97514 O -1.089542 -2.222988 0.127299 H -1.543604 -1.707188 0.792575 H -0.942410 -3.084596 0.625719 Water-30water-NPT-pos-1_02304 FINAL SINGLE POINT ENERGY -76.373188091433 Magnitude (Debye) : 1.95178 O -1.093082 -2.221801 0.120821 H -1.532858 -1.668338 0.784323 H -0.959153 -3.098231 0.614137 Water-30water-NPT-pos-1_02305 FINAL SINGLE POINT ENERGY -76.373658265995 Magnitude (Debye) : 1.91915 O -1.096345 -2.221551 0.115175 H -1.521718 -1.630200 0.773153 H -0.980130 -3.095812 0.593718 Water-30water-NPT-pos-1_02306 FINAL SINGLE POINT ENERGY -76.374678470620 Magnitude (Debye) : 1.87994 O -1.099484 -2.221803 0.110378 H -1.508022 -1.597025 0.756507 H -1.005072 -3.079680 0.567177 Water-30water-NPT-pos-1_02307 FINAL SINGLE POINT ENERGY -76.374783171616 Magnitude (Debye) : 1.83893 O -1.102608 -2.221874 0.106165 H -1.490971 -1.571456 0.733592 H -1.033014 -3.057780 0.539916 Water-30water-NPT-pos-1_02308 FINAL SINGLE POINT ENERGY -76.373901869287 Magnitude (Debye) : 1.80226 O -1.105747 -2.220966 0.102020 H -1.471233 -1.553786 0.705759 H -1.062848 -3.042371 0.519137 Water-30water-NPT-pos-1_02309 FINAL SINGLE POINT ENERGY -76.373922210307 Magnitude (Debye) : 1.77642 O -1.108804 -2.218572 0.097379 H -1.450775 -1.541662 0.676468 H -1.094163 -3.043752 0.510600 Water-30water-NPT-pos-1_02310 FINAL SINGLE POINT ENERGY -76.374438018712 Magnitude (Debye) : 1.76610 O -1.111579 -2.215023 0.091946 H -1.432335 -1.530550 0.650660 H -1.127390 -3.061123 0.514307 Water-30water-NPT-pos-1_02311 FINAL SINGLE POINT ENERGY -76.373701379663 Magnitude (Debye) : 1.77107 O -1.113905 -2.211324 0.085779 H -1.418259 -1.515803 0.632911 H -1.162748 -3.083037 0.524977 Water-30water-NPT-pos-1_02312 FINAL SINGLE POINT ENERGY -76.372400585966 Magnitude (Debye) : 1.78652 O -1.115785 -2.208357 0.079174 H -1.409115 -1.495940 0.624842 H -1.199592 -3.096791 0.536522 Water-30water-NPT-pos-1_02313 FINAL SINGLE POINT ENERGY -76.371877328199 Magnitude (Debye) : 1.80736 O -1.117389 -2.206417 0.072553 H -1.403368 -1.474112 0.624126 H -1.236778 -3.094388 0.544753 Water-30water-NPT-pos-1_02314 FINAL SINGLE POINT ENERGY -76.372652469830 Magnitude (Debye) : 1.83074 O -1.118944 -2.205288 0.066324 H -1.398564 -1.455900 0.626245 H -1.273230 -3.073546 0.547824 Water-30water-NPT-pos-1_02315 FINAL SINGLE POINT ENERGY -76.374253026897 Magnitude (Debye) : 1.85511 O -1.120623 -2.204486 0.060728 H -1.392668 -1.445996 0.626917 H -1.308432 -3.037309 0.546211 Water-30water-NPT-pos-1_02316 FINAL SINGLE POINT ENERGY -76.375389796413 Magnitude (Debye) : 1.87955 O -1.122471 -2.203410 0.055743 H -1.384661 -1.446202 0.623519 H -1.342934 -2.993599 0.542827 Water-30water-NPT-pos-1_02317 FINAL SINGLE POINT ENERGY -76.375408792847 Magnitude (Debye) : 1.90434 O -1.124380 -2.201486 0.051077 H -1.374613 -1.454734 0.615651 H -1.378637 -2.953649 0.542568 Water-30water-NPT-pos-1_02318 FINAL SINGLE POINT ENERGY -76.375217634978 Magnitude (Debye) : 1.93113 O -1.126151 -2.198454 0.046319 H -1.363530 -1.466340 0.605291 H -1.417859 -2.927116 0.549708 Water-30water-NPT-pos-1_02319 FINAL SINGLE POINT ENERGY -76.375067509368 Magnitude (Debye) : 1.96055 O -1.127678 -2.194690 0.041238 H -1.352924 -1.473588 0.596253 H -1.460802 -2.915701 0.563733 Water-30water-NPT-pos-1_02320 FINAL SINGLE POINT ENERGY -76.374372650198 Magnitude (Debye) : 1.98941 O -1.129090 -2.191004 0.035945 H -1.343914 -1.470088 0.592147 H -1.504277 -2.913053 0.578827 Water-30water-NPT-pos-1_02321 FINAL SINGLE POINT ENERGY -76.373431409567 Magnitude (Debye) : 2.01158 O -1.130695 -2.188008 0.030831 H -1.336221 -1.454485 0.593448 H -1.543625 -2.910853 0.587946 Water-30water-NPT-pos-1_02322 FINAL SINGLE POINT ENERGY -76.372836864436 Magnitude (Debye) : 2.02127 O -1.132831 -2.185781 0.026397 H -1.328234 -1.431285 0.596727 H -1.575082 -2.903307 0.586207 Water-30water-NPT-pos-1_02323 FINAL SINGLE POINT ENERGY -76.373106793631 Magnitude (Debye) : 2.01509 O -1.135726 -2.184010 0.023047 H -1.318172 -1.407586 0.597020 H -1.596923 -2.888287 0.571887 Water-30water-NPT-pos-1_02324 FINAL SINGLE POINT ENERGY -76.374248814063 Magnitude (Debye) : 1.99237 O -1.139403 -2.182223 0.020914 H -1.305063 -1.389424 0.590509 H -1.609908 -2.867307 0.546442 Water-30water-NPT-pos-1_02325 FINAL SINGLE POINT ENERGY -76.375261919353 Magnitude (Debye) : 1.95525 O -1.143649 -2.179918 0.019799 H -1.289008 -1.379872 0.575822 H -1.617567 -2.845441 0.514333 Water-30water-NPT-pos-1_02326 FINAL SINGLE POINT ENERGY -76.375351163305 Magnitude (Debye) : 1.90883 O -1.148043 -2.176648 0.019200 H -1.271026 -1.378378 0.554339 H -1.625840 -2.830530 0.482130 Water-30water-NPT-pos-1_02327 FINAL SINGLE POINT ENERGY -76.375167008183 Magnitude (Debye) : 1.86075 O -1.152126 -2.172246 0.018496 H -1.252756 -1.380673 0.530067 H -1.640644 -2.829714 0.455670 Water-30water-NPT-pos-1_02328 FINAL SINGLE POINT ENERGY -76.374959777008 Magnitude (Debye) : 1.81867 O -1.155693 -2.167109 0.017245 H -1.236058 -1.379815 0.508784 H -1.663490 -2.843698 0.436184 Water-30water-NPT-pos-1_02329 FINAL SINGLE POINT ENERGY -76.374059640608 Magnitude (Debye) : 1.78621 O -1.158918 -2.162071 0.015333 H -1.222482 -1.369668 0.495705 H -1.690136 -2.865341 0.420127 Water-30water-NPT-pos-1_02330 FINAL SINGLE POINT ENERGY -76.372597998740 Magnitude (Debye) : 1.76163 O -1.162151 -2.157774 0.012937 H -1.212906 -1.349807 0.492414 H -1.714302 -2.884888 0.403015 Water-30water-NPT-pos-1_02331 FINAL SINGLE POINT ENERGY -76.371116394014 Magnitude (Debye) : 1.74158 O -1.165669 -2.154284 0.010383 H -1.207709 -1.326582 0.496267 H -1.731320 -2.894982 0.382174 Water-30water-NPT-pos-1_02332 FINAL SINGLE POINT ENERGY -76.370456041462 Magnitude (Debye) : 1.72466 O -1.169577 -2.151249 0.007970 H -1.207140 -1.308734 0.502925 H -1.739386 -2.892388 0.357171 Water-30water-NPT-pos-1_02333 FINAL SINGLE POINT ENERGY -76.371034284857 Magnitude (Debye) : 1.71135 O -1.173788 -2.148190 0.005830 H -1.211407 -1.302805 0.508901 H -1.739676 -2.878152 0.329424 Water-30water-NPT-pos-1_02334 FINAL SINGLE POINT ENERGY -76.372084407163 Magnitude (Debye) : 1.70315 O -1.178039 -2.144641 0.003885 H -1.220575 -1.311093 0.512685 H -1.736281 -2.857464 0.301753 Water-30water-NPT-pos-1_02335 FINAL SINGLE POINT ENERGY -76.372608092651 Magnitude (Debye) : 1.70314 O -1.181934 -2.140236 0.001863 H -1.234527 -1.331187 0.515129 H -1.735539 -2.838710 0.277666 Water-30water-NPT-pos-1_02336 FINAL SINGLE POINT ENERGY -76.372875743321 Magnitude (Debye) : 1.71661 O -1.185099 -2.134903 -0.000612 H -1.253107 -1.356317 0.519579 H -1.743394 -2.829983 0.259811 Water-30water-NPT-pos-1_02337 FINAL SINGLE POINT ENERGY -76.373555975825 Magnitude (Debye) : 1.74774 O -1.187437 -2.129065 -0.003862 H -1.276358 -1.377508 0.531038 H -1.761117 -2.833596 0.248146 Water-30water-NPT-pos-1_02338 FINAL SINGLE POINT ENERGY -76.374419233425 Magnitude (Debye) : 1.79382 O -1.189219 -2.123417 -0.007954 H -1.304388 -1.388738 0.553096 H -1.784060 -2.844581 0.239950 Water-30water-NPT-pos-1_02339 FINAL SINGLE POINT ENERGY -76.374567116280 Magnitude (Debye) : 1.84570 O -1.190910 -2.118350 -0.012591 H -1.336573 -1.391600 0.584151 H -1.805233 -2.855219 0.231817 Water-30water-NPT-pos-1_02340 FINAL SINGLE POINT ENERGY -76.373751731080 Magnitude (Debye) : 1.89379 O -1.192973 -2.113784 -0.017218 H -1.371003 -1.393431 0.617658 H -1.819050 -2.859598 0.221205 Water-30water-NPT-pos-1_02341 FINAL SINGLE POINT ENERGY -76.373175705218 Magnitude (Debye) : 1.93153 O -1.195738 -2.109426 -0.021296 H -1.405057 -1.401535 0.646086 H -1.822746 -2.855264 0.206820 Water-30water-NPT-pos-1_02342 FINAL SINGLE POINT ENERGY -76.373802876233 Magnitude (Debye) : 1.95558 O -1.199328 -2.104966 -0.024488 H -1.436365 -1.419781 0.664113 H -1.816581 -2.843374 0.188497 Water-30water-NPT-pos-1_02343 FINAL SINGLE POINT ENERGY -76.375010556338 Magnitude (Debye) : 1.96556 O -1.203629 -2.100137 -0.026727 H -1.463472 -1.447970 0.669915 H -1.803724 -2.828568 0.166985 Water-30water-NPT-pos-1_02344 FINAL SINGLE POINT ENERGY -76.375397399066 Magnitude (Debye) : 1.96469 O -1.208305 -2.094740 -0.028224 H -1.486301 -1.482148 0.665656 H -1.789600 -2.818276 0.143562 Water-30water-NPT-pos-1_02345 FINAL SINGLE POINT ENERGY -76.374765669670 Magnitude (Debye) : 1.95973 O -1.212907 -2.088759 -0.029423 H -1.506541 -1.515345 0.657507 H -1.779655 -2.820080 0.119265 Water-30water-NPT-pos-1_02346 FINAL SINGLE POINT ENERGY -76.374379862493 Magnitude (Debye) : 1.95765 O -1.217113 -2.082518 -0.030853 H -1.527415 -1.539634 0.653985 H -1.775745 -2.837003 0.094066 Water-30water-NPT-pos-1_02347 FINAL SINGLE POINT ENERGY -76.374838618461 Magnitude (Debye) : 1.95991 O -1.220930 -2.076580 -0.032840 H -1.551826 -1.550365 0.661077 H -1.774698 -2.864873 0.067085 Water-30water-NPT-pos-1_02348 FINAL SINGLE POINT ENERGY -76.374869181909 Magnitude (Debye) : 1.96133 O -1.224695 -2.071359 -0.035256 H -1.579802 -1.549522 0.677242 H -1.771087 -2.895189 0.037739 Water-30water-NPT-pos-1_02349 FINAL SINGLE POINT ENERGY -76.373710439450 Magnitude (Debye) : 1.95521 O -1.228854 -2.066951 -0.037645 H -1.608519 -1.543778 0.694797 H -1.760653 -2.919788 0.006386 Water-30water-NPT-pos-1_02350 FINAL SINGLE POINT ENERGY -76.372671335928 Magnitude (Debye) : 1.93780 O -1.233727 -2.063257 -0.039559 H -1.634644 -1.539884 0.705565 H -1.741677 -2.933431 -0.025857 Water-30water-NPT-pos-1_02351 FINAL SINGLE POINT ENERGY -76.373148349522 Magnitude (Debye) : 1.90890 O -1.239396 -2.060096 -0.040760 H -1.656081 -1.542088 0.704491 H -1.714936 -2.934629 -0.057595 Water-30water-NPT-pos-1_02352 FINAL SINGLE POINT ENERGY -76.374719245361 Magnitude (Debye) : 1.87105 O -1.245687 -2.057231 -0.041248 H -1.672611 -1.551592 0.690631 H -1.683313 -2.925937 -0.087608 Water-30water-NPT-pos-1_02353 FINAL SINGLE POINT ENERGY -76.375522074862 Magnitude (Debye) : 1.82974 O -1.252200 -2.054383 -0.041249 H -1.686163 -1.566631 0.667217 H -1.651257 -2.913856 -0.115245 Water-30water-NPT-pos-1_02354 FINAL SINGLE POINT ENERGY -76.374684306369 Magnitude (Debye) : 1.79391 O -1.258373 -2.051311 -0.041180 H -1.700937 -1.582793 0.641248 H -1.623576 -2.907137 -0.140604 Water-30water-NPT-pos-1_02355 FINAL SINGLE POINT ENERGY -76.373821102026 Magnitude (Debye) : 1.77344 O -1.263657 -2.047989 -0.041548 H -1.722595 -1.594513 0.621395 H -1.603350 -2.912237 -0.164094 Water-30water-NPT-pos-1_02356 FINAL SINGLE POINT ENERGY -76.374289440742 Magnitude (Debye) : 1.77279 O -1.267790 -2.044681 -0.042697 H -1.755277 -1.598593 0.612969 H -1.590508 -2.928513 -0.185422 Water-30water-NPT-pos-1_02357 FINAL SINGLE POINT ENERGY -76.374536055572 Magnitude (Debye) : 1.78809 O -1.270972 -2.041712 -0.044558 H -1.798038 -1.597176 0.613493 H -1.582808 -2.948849 -0.203191 Water-30water-NPT-pos-1_02358 FINAL SINGLE POINT ENERGY -76.373337455674 Magnitude (Debye) : 1.81190 O -1.273699 -2.039270 -0.046730 H -1.845310 -1.595970 0.614965 H -1.577851 -2.964773 -0.215679 Water-30water-NPT-pos-1_02359 FINAL SINGLE POINT ENERGY -76.372060205653 Magnitude (Debye) : 1.83827 O -1.276470 -2.037405 -0.048783 H -1.890571 -1.600160 0.609535 H -1.574126 -2.970454 -0.221770 Water-30water-NPT-pos-1_02360 FINAL SINGLE POINT ENERGY -76.372404947737 Magnitude (Debye) : 1.86376 O -1.279597 -2.036071 -0.050416 H -1.928982 -1.612307 0.592591 H -1.571124 -2.964149 -0.221383 Water-30water-NPT-pos-1_02361 FINAL SINGLE POINT ENERGY -76.374215736104 Magnitude (Debye) : 1.88680 O -1.283166 -2.035139 -0.051486 H -1.958372 -1.632131 0.563296 H -1.569221 -2.948451 -0.215551 Water-30water-NPT-pos-1_02362 FINAL SINGLE POINT ENERGY -76.375711921507 Magnitude (Debye) : 1.90790 O -1.287022 -2.034399 -0.051993 H -1.979700 -1.656840 0.524326 H -1.569544 -2.929921 -0.206266 Water-30water-NPT-pos-1_02363 FINAL SINGLE POINT ENERGY -76.375575617059 Magnitude (Debye) : 1.93022 O -1.290779 -2.033651 -0.052091 H -1.997343 -1.681632 0.481276 H -1.573519 -2.917304 -0.195978 Water-30water-NPT-pos-1_02364 FINAL SINGLE POINT ENERGY -76.374707220314 Magnitude (Debye) : 1.95801 O -1.293936 -2.032866 -0.052048 H -2.018272 -1.700860 0.441001 H -1.581784 -2.917348 -0.186644 Water-30water-NPT-pos-1_02365 FINAL SINGLE POINT ENERGY -76.374550421126 Magnitude (Debye) : 1.99191 O -1.296168 -2.032316 -0.052100 H -2.048311 -1.710339 0.408265 H -1.593068 -2.930312 -0.178884 Water-30water-NPT-pos-1_02366 FINAL SINGLE POINT ENERGY -76.374368738760 Magnitude (Debye) : 2.02644 O -1.297640 -2.032422 -0.052256 H -2.087029 -1.709539 0.382760 H -1.604435 -2.950064 -0.172096 Water-30water-NPT-pos-1_02367 FINAL SINGLE POINT ENERGY -76.372973758293 Magnitude (Debye) : 2.05329 O -1.298933 -2.033518 -0.052312 H -2.127548 -1.701164 0.360237 H -1.612761 -2.968492 -0.165294 Water-30water-NPT-pos-1_02368 FINAL SINGLE POINT ENERGY -76.371230920362 Magnitude (Debye) : 2.06617 O -1.300666 -2.035754 -0.052036 H -2.161414 -1.688800 0.336132 H -1.615931 -2.979437 -0.157727 Water-30water-NPT-pos-1_02369 FINAL SINGLE POINT ENERGY -76.370786175550 Magnitude (Debye) : 2.06234 O -1.303221 -2.039104 -0.051278 H -2.182518 -1.675283 0.307699 H -1.613258 -2.980351 -0.149087 Water-30water-NPT-pos-1_02370 FINAL SINGLE POINT ENERGY -76.372071337999 Magnitude (Debye) : 2.04202 O -1.306669 -2.043376 -0.049985 H -2.188290 -1.662228 0.274307 H -1.605491 -2.972696 -0.139480 Water-30water-NPT-pos-1_02371 FINAL SINGLE POINT ENERGY -76.374012300616 Magnitude (Debye) : 2.00791 O -1.310796 -2.048240 -0.048183 H -2.179685 -1.649982 0.237038 H -1.594676 -2.961763 -0.129334 Water-30water-NPT-pos-1_02372 FINAL SINGLE POINT ENERGY -76.375284456596 Magnitude (Debye) : 1.96535 O -1.315139 -2.053309 -0.045960 H -2.161094 -1.637511 0.198166 H -1.583681 -2.955406 -0.119196 Water-30water-NPT-pos-1_02373 FINAL SINGLE POINT ENERGY -76.375681579812 Magnitude (Debye) : 1.92181 O -1.319073 -2.058338 -0.043465 H -2.139893 -1.622368 0.160486 H -1.575139 -2.960550 -0.109369 Water-30water-NPT-pos-1_02374 FINAL SINGLE POINT ENERGY -76.375803848380 Magnitude (Debye) : 1.88413 O -1.322006 -2.063443 -0.040862 H -2.124304 -1.601527 0.126343 H -1.570240 -2.978543 -0.099627 Water-30water-NPT-pos-1_02375 FINAL SINGLE POINT ENERGY -76.375663576899 Magnitude (Debye) : 1.85497 O -1.323661 -2.069030 -0.038258 H -2.118993 -1.573753 0.096580 H -1.568622 -3.003890 -0.089369 Water-30water-NPT-pos-1_02376 FINAL SINGLE POINT ENERGY -76.374564449056 Magnitude (Debye) : 1.83287 O -1.324207 -2.075429 -0.035659 H -2.122010 -1.541812 0.070483 H -1.569385 -3.028020 -0.078082 Water-30water-NPT-pos-1_02377 FINAL SINGLE POINT ENERGY -76.372618466146 Magnitude (Debye) : 1.81556 O -1.324070 -2.082673 -0.033019 H -2.127039 -1.511589 0.046896 H -1.571952 -3.043780 -0.065646 Water-30water-NPT-pos-1_02378 FINAL SINGLE POINT ENERGY -76.371149292536 Magnitude (Debye) : 1.80240 O -1.323638 -2.090553 -0.030290 H -2.127913 -1.489144 0.025171 H -1.576342 -3.047717 -0.052322 Water-30water-NPT-pos-1_02379 FINAL SINGLE POINT ENERGY -76.371193463589 Magnitude (Debye) : 1.79394 O -1.323114 -2.098720 -0.027439 H -2.120996 -1.478607 0.005292 H -1.583179 -3.040616 -0.038604 Water-30water-NPT-pos-1_02380 FINAL SINGLE POINT ENERGY -76.372547914058 Magnitude (Debye) : 1.79120 O -1.322495 -2.106772 -0.024444 H -2.105562 -1.481404 -0.012402 H -1.593685 -3.027210 -0.025027 Water-30water-NPT-pos-1_02381 FINAL SINGLE POINT ENERGY -76.374210473775 Magnitude (Debye) : 1.79592 O -1.321591 -2.114347 -0.021290 H -2.083725 -1.495976 -0.027546 H -1.609504 -3.014828 -0.011991 Water-30water-NPT-pos-1_02382 FINAL SINGLE POINT ENERGY -76.375264469798 Magnitude (Debye) : 1.81098 O -1.320051 -2.121331 -0.017960 H -2.060552 -1.517582 -0.040029 H -1.631985 -3.010148 0.000306 Water-30water-NPT-pos-1_02383 FINAL SINGLE POINT ENERGY -76.375419303222 Magnitude (Debye) : 1.83914 O -1.317456 -2.128061 -0.014427 H -2.043600 -1.538881 -0.050184 H -1.660933 -3.015117 0.011749 Water-30water-NPT-pos-1_02384 FINAL SINGLE POINT ENERGY -76.375313326601 Magnitude (Debye) : 1.87972 O -1.313549 -2.135202 -0.010639 H -2.039907 -1.552803 -0.058712 H -1.693953 -3.025823 0.022075 Water-30water-NPT-pos-1_02385 FINAL SINGLE POINT ENERGY -76.375220900453 Magnitude (Debye) : 1.92759 O -1.308511 -2.143270 -0.006540 H -2.050729 -1.557165 -0.066208 H -1.727273 -3.035651 0.030838 Water-30water-NPT-pos-1_02386 FINAL SINGLE POINT ENERGY -76.374311455299 Magnitude (Debye) : 1.97562 O -1.302974 -2.152310 -0.002108 H -2.069966 -1.555878 -0.072704 H -1.757174 -3.039098 0.037581 Water-30water-NPT-pos-1_02387 FINAL SINGLE POINT ENERGY -76.372694361076 Magnitude (Debye) : 2.01761 O -1.297679 -2.162033 0.002650 H -2.088643 -1.555083 -0.077795 H -1.780990 -3.033662 0.042019 Water-30water-NPT-pos-1_02388 FINAL SINGLE POINT ENERGY -76.371467700693 Magnitude (Debye) : 2.04938 O -1.293171 -2.172034 0.007717 H -2.099501 -1.559382 -0.081074 H -1.797626 -3.020263 0.044120 Water-30water-NPT-pos-1_02389 FINAL SINGLE POINT ENERGY -76.371215905721 Magnitude (Debye) : 2.06893 O -1.289684 -2.181901 0.013079 H -2.098537 -1.570620 -0.082393 H -1.807814 -3.003000 0.044095 Water-30water-NPT-pos-1_02390 FINAL SINGLE POINT ENERGY -76.371663102677 Magnitude (Debye) : 2.07630 O -1.287157 -2.191276 0.018730 H -2.085003 -1.587953 -0.081949 H -1.813968 -2.988286 0.042313 Water-30water-NPT-pos-1_02391 FINAL SINGLE POINT ENERGY -76.372307661395 Magnitude (Debye) : 2.07360 O -1.285287 -2.199962 0.024681 H -2.061372 -1.608018 -0.080327 H -1.819169 -2.982755 0.039129 Water-30water-NPT-pos-1_02392 FINAL SINGLE POINT ENERGY -76.372659254438 Magnitude (Debye) : 2.06453 O -1.283642 -2.208095 0.030974 H -2.033414 -1.625112 -0.078532 H -1.825194 -2.990073 0.034743 Water-30water-NPT-pos-1_02393 FINAL SINGLE POINT ENERGY -76.372760551100 Magnitude (Debye) : 2.05275 O -1.281816 -2.216196 0.037671 H -2.009044 -1.632353 -0.077869 H -1.831081 -3.008748 0.029203 Water-30water-NPT-pos-1_02394 FINAL SINGLE POINT ENERGY -76.373302272344 Magnitude (Debye) : 2.03973 O -1.279637 -2.224895 0.044819 H -1.994332 -1.624990 -0.079394 H -1.833897 -3.033170 0.022549 Water-30water-NPT-pos-1_02395 FINAL SINGLE POINT ENERGY -76.373963655810 Magnitude (Debye) : 2.02402 O -1.277314 -2.234483 0.052398 H -1.988966 -1.604276 -0.083113 H -1.830843 -3.056734 0.014915 Water-30water-NPT-pos-1_02396 FINAL SINGLE POINT ENERGY -76.373752941071 Magnitude (Debye) : 2.00327 O -1.275303 -2.244771 0.060316 H -1.986961 -1.577213 -0.087891 H -1.820715 -3.074447 0.006496 Water-30water-NPT-pos-1_02397 FINAL SINGLE POINT ENERGY -76.372915392129 Magnitude (Debye) : 1.97664 O -1.273982 -2.255288 0.068464 H -1.981559 -1.552361 -0.092220 H -1.804287 -3.084200 -0.002554 Water-30water-NPT-pos-1_02398 FINAL SINGLE POINT ENERGY -76.372453463994 Magnitude (Debye) : 1.94531 O -1.273472 -2.265492 0.076766 H -1.968473 -1.536415 -0.094930 H -1.784150 -3.087109 -0.012263 Water-30water-NPT-pos-1_02399 FINAL SINGLE POINT ENERGY -76.372917778542 Magnitude (Debye) : 1.91190 O -1.273633 -2.274891 0.085205 H -1.946452 -1.532992 -0.095470 H -1.764223 -3.087142 -0.022978 Water-30water-NPT-pos-1_02400 FINAL SINGLE POINT ENERGY -76.374233931648 Magnitude (Debye) : 1.88011 O -1.274138 -2.283149 0.093832 H -1.916998 -1.542313 -0.094010 H -1.748698 -3.089568 -0.035359 Water-30water-NPT-pos-1_02401 FINAL SINGLE POINT ENERGY -76.375560724011 Magnitude (Debye) : 1.85503 O -1.274579 -2.290280 0.102750 H -1.884290 -1.560833 -0.091572 H -1.740305 -3.098009 -0.050033 Water-30water-NPT-pos-1_02402 FINAL SINGLE POINT ENERGY -76.375676611145 Magnitude (Debye) : 1.84246 O -1.274556 -2.296809 0.112091 H -1.855030 -1.581144 -0.090168 H -1.738947 -3.111761 -0.066993 Water-30water-NPT-pos-1_02403 FINAL SINGLE POINT ENERGY -76.375025344771 Magnitude (Debye) : 1.84576 O -1.273757 -2.303597 0.121968 H -1.836690 -1.594049 -0.092441 H -1.742122 -3.126159 -0.085325 Water-30water-NPT-pos-1_02404 FINAL SINGLE POINT ENERGY -76.375122633522 Magnitude (Debye) : 1.86393 O -1.272124 -2.311289 0.132407 H -1.833120 -1.594318 -0.100136 H -1.746723 -3.135620 -0.103603 Water-30water-NPT-pos-1_02405 FINAL SINGLE POINT ENERGY -76.375320329588 Magnitude (Debye) : 1.89281 O -1.269972 -2.319847 0.143280 H -1.841280 -1.585300 -0.112418 H -1.750523 -3.136394 -0.120542 Water-30water-NPT-pos-1_02406 FINAL SINGLE POINT ENERGY -76.374457048935 Magnitude (Debye) : 1.92743 O -1.267797 -2.328700 0.154361 H -1.853831 -1.575771 -0.126305 H -1.752705 -3.127743 -0.135469 Water-30water-NPT-pos-1_02407 FINAL SINGLE POINT ENERGY -76.373057005378 Magnitude (Debye) : 1.96306 O -1.265998 -2.337156 0.165453 H -1.863782 -1.573755 -0.138479 H -1.753830 -3.111959 -0.148569 Water-30water-NPT-pos-1_02408 FINAL SINGLE POINT ENERGY -76.372261008494 Magnitude (Debye) : 1.99605 O -1.264764 -2.344652 0.176457 H -1.866605 -1.583578 -0.146454 H -1.755478 -3.093563 -0.160853 Water-30water-NPT-pos-1_02409 FINAL SINGLE POINT ENERGY -76.372582829187 Magnitude (Debye) : 2.02431 O -1.264109 -2.350875 0.187372 H -1.860477 -1.605532 -0.148960 H -1.759417 -3.077664 -0.173688 Water-30water-NPT-pos-1_02410 FINAL SINGLE POINT ENERGY -76.373344680242 Magnitude (Debye) : 2.04727 O -1.263938 -2.355870 0.198248 H -1.846291 -1.636042 -0.146166 H -1.766331 -3.067756 -0.187833 Water-30water-NPT-pos-1_02411 FINAL SINGLE POINT ENERGY -76.373023991248 Magnitude (Debye) : 2.06554 O -1.264085 -2.360104 0.209151 H -1.827830 -1.667799 -0.139979 H -1.774925 -3.064301 -0.202571 Water-30water-NPT-pos-1_02412 FINAL SINGLE POINT ENERGY -76.371410822760 Magnitude (Debye) : 2.08022 O -1.264323 -2.364341 0.220161 H -1.811236 -1.690853 -0.133955 H -1.782358 -3.065247 -0.215788 Water-30water-NPT-pos-1_02413 FINAL SINGLE POINT ENERGY -76.370571549194 Magnitude (Debye) : 2.09182 O -1.264455 -2.369282 0.231333 H -1.802061 -1.696621 -0.131613 H -1.785676 -3.067768 -0.224987 Water-30water-NPT-pos-1_02414 FINAL SINGLE POINT ENERGY -76.371273994059 Magnitude (Debye) : 2.09878 O -1.264523 -2.375104 0.242567 H -1.800741 -1.683781 -0.133374 H -1.783061 -3.069758 -0.228370 Water-30water-NPT-pos-1_02415 FINAL SINGLE POINT ENERGY -76.371796641118 Magnitude (Debye) : 2.09783 O -1.264823 -2.381371 0.253604 H -1.802089 -1.659266 -0.135815 H -1.774372 -3.070574 -0.225488 Water-30water-NPT-pos-1_02416 FINAL SINGLE POINT ENERGY -76.371440459457 Magnitude (Debye) : 2.08619 O -1.265640 -2.387375 0.264202 H -1.799635 -1.633015 -0.134372 H -1.761086 -3.071218 -0.217394 Water-30water-NPT-pos-1_02417 FINAL SINGLE POINT ENERGY -76.371253945052 Magnitude (Debye) : 2.06301 O -1.267074 -2.392477 0.274280 H -1.789045 -1.613218 -0.125796 H -1.745829 -3.073985 -0.206354 Water-30water-NPT-pos-1_02418 FINAL SINGLE POINT ENERGY -76.372331163663 Magnitude (Debye) : 2.02929 O -1.269046 -2.396269 0.283914 H -1.768919 -1.604551 -0.108914 H -1.731455 -3.081438 -0.195030 Water-30water-NPT-pos-1_02419 FINAL SINGLE POINT ENERGY -76.374471857361 Magnitude (Debye) : 1.98762 O -1.271368 -2.398695 0.293264 H -1.740600 -1.607676 -0.084658 H -1.719869 -3.094822 -0.185265 Water-30water-NPT-pos-1_02420 FINAL SINGLE POINT ENERGY -76.375928876378 Magnitude (Debye) : 1.94244 O -1.273797 -2.400133 0.302522 H -1.708036 -1.618695 -0.056085 H -1.711285 -3.112845 -0.177195 Water-30water-NPT-pos-1_02421 FINAL SINGLE POINT ENERGY -76.375309379344 Magnitude (Debye) : 1.89976 O -1.276023 -2.401378 0.311910 H -1.677402 -1.628981 -0.028212 H -1.704555 -3.131974 -0.169481 Water-30water-NPT-pos-1_02422 FINAL SINGLE POINT ENERGY -76.374175966032 Magnitude (Debye) : 1.86513 O -1.277715 -2.403357 0.321663 H -1.655188 -1.627963 -0.006558 H -1.698248 -3.148076 -0.160418 Water-30water-NPT-pos-1_02423 FINAL SINGLE POINT ENERGY -76.374539648689 Magnitude (Debye) : 1.84130 O -1.278708 -2.406541 0.331880 H -1.644344 -1.610814 0.006122 H -1.691599 -3.158117 -0.149044 Water-30water-NPT-pos-1_02424 FINAL SINGLE POINT ENERGY -76.374922678937 Magnitude (Debye) : 1.82857 O -1.279099 -2.410556 0.342443 H -1.642387 -1.583819 0.011748 H -1.684910 -3.161134 -0.135683 Water-30water-NPT-pos-1_02425 FINAL SINGLE POINT ENERGY -76.374010273287 Magnitude (Debye) : 1.82576 O -1.279087 -2.414530 0.353157 H -1.644375 -1.559155 0.014583 H -1.679444 -3.158380 -0.121866 Water-30water-NPT-pos-1_02426 FINAL SINGLE POINT ENERGY -76.372981239381 Magnitude (Debye) : 1.83064 O -1.278803 -2.417647 0.363909 H -1.646274 -1.547009 0.018274 H -1.676976 -3.152691 -0.109788 Water-30water-NPT-pos-1_02427 FINAL SINGLE POINT ENERGY -76.373340264929 Magnitude (Debye) : 1.84115 O -1.278289 -2.419437 0.374678 H -1.646022 -1.552354 0.024798 H -1.679065 -3.147129 -0.101415 Water-30water-NPT-pos-1_02428 FINAL SINGLE POINT ENERGY -76.374921861791 Magnitude (Debye) : 1.85678 O -1.277544 -2.419883 0.385487 H -1.643541 -1.574522 0.034359 H -1.686213 -3.143368 -0.097463 Water-30water-NPT-pos-1_02429 FINAL SINGLE POINT ENERGY -76.375847557440 Magnitude (Debye) : 1.87853 O -1.276532 -2.419457 0.396367 H -1.640781 -1.607206 0.045273 H -1.697417 -3.140932 -0.096882 Water-30water-NPT-pos-1_02430 FINAL SINGLE POINT ENERGY -76.374910778835 Magnitude (Debye) : 1.90748 O -1.275155 -2.419009 0.407390 H -1.641666 -1.639161 0.053958 H -1.710532 -3.137936 -0.097309 Water-30water-NPT-pos-1_02431 FINAL SINGLE POINT ENERGY -76.373867570686 Magnitude (Debye) : 1.94319 O -1.273277 -2.419409 0.418645 H -1.650660 -1.658301 0.056277 H -1.723144 -3.132563 -0.096138 Water-30water-NPT-pos-1_02432 FINAL SINGLE POINT ENERGY -76.374239335236 Magnitude (Debye) : 1.98286 O -1.270906 -2.420966 0.430075 H -1.669132 -1.659861 0.051041 H -1.733398 -3.124135 -0.091485 Water-30water-NPT-pos-1_02433 FINAL SINGLE POINT ENERGY -76.374248170505 Magnitude (Debye) : 2.02122 O -1.268307 -2.423194 0.441380 H -1.693190 -1.649893 0.042038 H -1.740404 -3.113451 -0.082638 Water-30water-NPT-pos-1_02434 FINAL SINGLE POINT ENERGY -76.372867750174 Magnitude (Debye) : 2.05214 O -1.265847 -2.425263 0.452189 H -1.716392 -1.638855 0.035346 H -1.744295 -3.102589 -0.070034 Water-30water-NPT-pos-1_02435 FINAL SINGLE POINT ENERGY -76.371438559214 Magnitude (Debye) : 2.07103 O -1.263798 -2.426477 0.462257 H -1.733331 -1.634834 0.035923 H -1.745989 -3.094372 -0.054928 Water-30water-NPT-pos-1_02436 FINAL SINGLE POINT ENERGY -76.371394039440 Magnitude (Debye) : 2.07588 O -1.262285 -2.426463 0.471508 H -1.741080 -1.641465 0.046341 H -1.746686 -3.091537 -0.038782 Water-30water-NPT-pos-1_02437 FINAL SINGLE POINT ENERGY -76.372710132538 Magnitude (Debye) : 2.06700 O -1.261301 -2.425218 0.479989 H -1.739433 -1.657974 0.066673 H -1.747164 -3.095761 -0.022516 Water-30water-NPT-pos-1_02438 FINAL SINGLE POINT ENERGY -76.373857300694 Magnitude (Debye) : 2.04691 O -1.260724 -2.423124 0.487845 H -1.731071 -1.679257 0.094475 H -1.747260 -3.106935 -0.006025 Water-30water-NPT-pos-1_02439 FINAL SINGLE POINT ENERGY -76.373547445489 Magnitude (Debye) : 2.02009 O -1.260289 -2.420913 0.495308 H -1.721596 -1.696162 0.124957 H -1.745927 -3.123144 0.011695 Water-30water-NPT-pos-1_02440 FINAL SINGLE POINT ENERGY -76.373140667586 Magnitude (Debye) : 1.99139 O -1.259655 -2.419429 0.502638 H -1.717905 -1.698262 0.152577 H -1.741852 -3.141373 0.031871 Water-30water-NPT-pos-1_02441 FINAL SINGLE POINT ENERGY -76.374312011652 Magnitude (Debye) : 1.96321 O -1.258625 -2.419124 0.509947 H -1.723737 -1.680892 0.174648 H -1.734238 -3.158561 0.055216 Water-30water-NPT-pos-1_02442 FINAL SINGLE POINT ENERGY -76.375286236555 Magnitude (Debye) : 1.93489 O -1.257337 -2.419692 0.517093 H -1.736420 -1.650134 0.193329 H -1.723301 -3.172530 0.081468 Water-30water-NPT-pos-1_02443 FINAL SINGLE POINT ENERGY -76.374482823025 Magnitude (Debye) : 1.90505 O -1.256086 -2.420366 0.523867 H -1.749755 -1.618089 0.212869 H -1.710343 -3.182554 0.109384 Water-30water-NPT-pos-1_02444 FINAL SINGLE POINT ENERGY -76.373072775685 Magnitude (Debye) : 1.87323 O -1.255073 -2.420404 0.530176 H -1.758473 -1.595401 0.236354 H -1.697460 -3.189401 0.137061 Water-30water-NPT-pos-1_02445 FINAL SINGLE POINT ENERGY -76.372745495045 Magnitude (Debye) : 1.84031 O -1.254336 -2.419341 0.536069 H -1.759997 -1.588047 0.264836 H -1.686975 -3.194753 0.162498 Water-30water-NPT-pos-1_02446 FINAL SINGLE POINT ENERGY -76.373770136638 Magnitude (Debye) : 1.80874 O -1.253778 -2.417077 0.541672 H -1.754613 -1.596834 0.297634 H -1.680726 -3.200081 0.184262 Water-30water-NPT-pos-1_02447 FINAL SINGLE POINT ENERGY -76.374639884805 Magnitude (Debye) : 1.78301 O -1.253188 -2.413938 0.547142 H -1.745554 -1.617195 0.332691 H -1.679467 -3.205542 0.201927 Water-30water-NPT-pos-1_02448 FINAL SINGLE POINT ENERGY -76.373880178501 Magnitude (Debye) : 1.76872 O -1.252228 -2.410668 0.552632 H -1.739081 -1.639199 0.366990 H -1.682762 -3.209730 0.216043 Water-30water-NPT-pos-1_02449 FINAL SINGLE POINT ENERGY -76.372948182837 Magnitude (Debye) : 1.76974 O -1.250494 -2.408182 0.558257 H -1.742927 -1.650476 0.397643 H -1.689473 -3.210498 0.227606 Water-30water-NPT-pos-1_02450 FINAL SINGLE POINT ENERGY -76.373941205393 Magnitude (Debye) : 1.78631 O -1.247791 -2.406965 0.564011 H -1.761249 -1.644570 0.423789 H -1.698495 -3.206178 0.237427 Water-30water-NPT-pos-1_02451 FINAL SINGLE POINT ENERGY -76.375000454999 Magnitude (Debye) : 1.81555 O -1.244370 -2.406636 0.569755 H -1.790341 -1.627039 0.447144 H -1.709252 -3.196399 0.245772 Water-30water-NPT-pos-1_02452 FINAL SINGLE POINT ENERGY -76.374346388539 Magnitude (Debye) : 1.85199 O -1.240750 -2.406325 0.575342 H -1.821686 -1.609706 0.470160 H -1.721723 -3.182188 0.252394 Water-30water-NPT-pos-1_02453 FINAL SINGLE POINT ENERGY -76.373195949622 Magnitude (Debye) : 1.88931 O -1.237405 -2.405273 0.580702 H -1.847414 -1.602210 0.494478 H -1.736129 -3.165464 0.256814 Water-30water-NPT-pos-1_02454 FINAL SINGLE POINT ENERGY -76.373229907021 Magnitude (Debye) : 1.92246 O -1.234648 -2.403078 0.585830 H -1.862673 -1.609033 0.520775 H -1.752468 -3.148180 0.258683 Water-30water-NPT-pos-1_02455 FINAL SINGLE POINT ENERGY -76.374542319201 Magnitude (Debye) : 1.94860 O -1.232630 -2.399740 0.590741 H -1.866040 -1.629587 0.549088 H -1.770082 -3.131556 0.258086 Water-30water-NPT-pos-1_02456 FINAL SINGLE POINT ENERGY -76.375555551403 Magnitude (Debye) : 1.96705 O -1.231324 -2.395633 0.595439 H -1.859814 -1.658523 0.579182 H -1.787505 -3.115842 0.255605 Water-30water-NPT-pos-1_02457 FINAL SINGLE POINT ENERGY -76.374817370644 Magnitude (Debye) : 1.97912 O -1.230479 -2.391438 0.599900 H -1.850252 -1.686112 0.610947 H -1.802776 -3.100665 0.252097 Water-30water-NPT-pos-1_02458 FINAL SINGLE POINT ENERGY -76.373599741256 Magnitude (Debye) : 1.98741 O -1.229674 -2.387935 0.604064 H -1.845940 -1.700769 0.644877 H -1.814097 -3.085607 0.248330 Water-30water-NPT-pos-1_02459 FINAL SINGLE POINT ENERGY -76.374168511249 Magnitude (Debye) : 1.99371 O -1.228627 -2.385544 0.607857 H -1.852130 -1.695756 0.681979 H -1.820493 -3.070659 0.244657 Water-30water-NPT-pos-1_02460 FINAL SINGLE POINT ENERGY -76.375148419281 Magnitude (Debye) : 1.99687 O -1.227514 -2.383963 0.611277 H -1.865438 -1.674849 0.722555 H -1.822168 -3.056358 0.240873 Water-30water-NPT-pos-1_02461 FINAL SINGLE POINT ENERGY -76.374542331708 Magnitude (Debye) : 1.99349 O -1.226780 -2.382418 0.614445 H -1.876902 -1.648684 0.765328 H -1.820394 -3.043676 0.236310 Water-30water-NPT-pos-1_02462 FINAL SINGLE POINT ENERGY -76.373219866001 Magnitude (Debye) : 1.98029 O -1.226785 -2.380183 0.617552 H -1.878548 -1.627416 0.808053 H -1.816961 -3.033616 0.230153 Water-30water-NPT-pos-1_02463 FINAL SINGLE POINT ENERGY -76.372954013622 Magnitude (Debye) : 1.95559 O -1.227670 -2.376840 0.620770 H -1.866298 -1.617281 0.848570 H -1.813422 -3.026603 0.221885 Water-30water-NPT-pos-1_02464 FINAL SINGLE POINT ENERGY -76.374167595952 Magnitude (Debye) : 1.91966 O -1.229397 -2.372341 0.624184 H -1.840122 -1.620127 0.885518 H -1.810506 -3.021985 0.211687 Water-30water-NPT-pos-1_02465 FINAL SINGLE POINT ENERGY -76.375491960631 Magnitude (Debye) : 1.87514 O -1.231759 -2.366995 0.627744 H -1.803722 -1.633421 0.918930 H -1.808052 -3.018037 0.200500 Water-30water-NPT-pos-1_02466 FINAL SINGLE POINT ENERGY -76.375134543651 Magnitude (Debye) : 1.82717 O -1.234363 -2.361423 0.631241 H -1.764224 -1.650137 0.950888 H -1.805475 -3.012539 0.189710 Water-30water-NPT-pos-1_02467 FINAL SINGLE POINT ENERGY -76.373575825961 Magnitude (Debye) : 1.78229 O -1.236674 -2.356399 0.634332 H -1.730591 -1.660182 0.985612 H -1.802450 -3.003609 0.180592 Water-30water-NPT-pos-1_02468 FINAL SINGLE POINT ENERGY -76.373199066309 Magnitude (Debye) : 1.74631 O -1.238265 -2.352436 0.636718 H -1.709088 -1.656235 1.027092 H -1.799517 -2.990404 0.173781 Water-30water-NPT-pos-1_02469 FINAL SINGLE POINT ENERGY -76.373383043069 Magnitude (Debye) : 1.72323 O -1.239070 -2.349331 0.638440 H -1.698875 -1.640676 1.074782 H -1.798315 -2.973382 0.168987 Water-30water-NPT-pos-1_02470 FINAL SINGLE POINT ENERGY -76.372176376000 Magnitude (Debye) : 1.71405 O -1.239283 -2.346313 0.639894 H -1.694084 -1.623556 1.123232 H -1.801220 -2.953985 0.165149 Water-30water-NPT-pos-1_02471 FINAL SINGLE POINT ENERGY -76.370441313040 Magnitude (Debye) : 1.71605 O -1.239104 -2.342624 0.641540 H -1.689024 -1.614774 1.166096 H -1.810368 -2.933730 0.161115 Water-30water-NPT-pos-1_02472 FINAL SINGLE POINT ENERGY -76.370096648612 Magnitude (Debye) : 1.72519 O -1.238669 -2.337860 0.643667 H -1.680502 -1.619960 1.199083 H -1.826504 -2.913129 0.156555 Water-30water-NPT-pos-1_02473 FINAL SINGLE POINT ENERGY -76.371553566551 Magnitude (Debye) : 1.73909 O -1.238091 -2.332036 0.646301 H -1.667912 -1.639994 1.220898 H -1.848409 -2.891275 0.152401 Water-30water-NPT-pos-1_02474 FINAL SINGLE POINT ENERGY -76.373416001504 Magnitude (Debye) : 1.75742 O -1.237448 -2.325514 0.649207 H -1.652986 -1.671379 1.233650 H -1.873338 -2.866478 0.150401 Water-30water-NPT-pos-1_02475 FINAL SINGLE POINT ENERGY -76.374039064631 Magnitude (Debye) : 1.78076 O -1.236708 -2.318885 0.651922 H -1.639618 -1.706706 1.243239 H -1.898124 -2.837367 0.152157 Water-30water-NPT-pos-1_02476 FINAL SINGLE POINT ENERGY -76.373909617454 Magnitude (Debye) : 1.80972 O -1.235712 -2.312780 0.653864 H -1.632905 -1.736642 1.258391 H -1.920320 -2.803729 0.158283 Water-30water-NPT-pos-1_02477 FINAL SINGLE POINT ENERGY -76.374895052245 Magnitude (Debye) : 1.84477 O -1.234313 -2.307520 0.654650 H -1.636053 -1.755082 1.285971 H -1.939003 -2.766711 0.168015 Water-30water-NPT-pos-1_02478 FINAL SINGLE POINT ENERGY -76.376018300102 Magnitude (Debye) : 1.88482 O -1.232572 -2.302847 0.654464 H -1.646995 -1.763823 1.325008 H -1.955033 -2.728471 0.179344 Water-30water-NPT-pos-1_02479 FINAL SINGLE POINT ENERGY -76.375356704853 Magnitude (Debye) : 1.92554 O -1.230724 -2.298132 0.653961 H -1.659589 -1.769977 1.367620 H -1.970437 -2.691391 0.189663 Water-30water-NPT-pos-1_02480 FINAL SINGLE POINT ENERGY -76.373670860270 Magnitude (Debye) : 1.96077 O -1.229020 -2.292821 0.653822 H -1.667662 -1.780113 1.405134 H -1.986995 -2.657180 0.196778 Water-30water-NPT-pos-1_02481 FINAL SINGLE POINT ENERGY -76.372794233401 Magnitude (Debye) : 1.98542 O -1.227685 -2.286654 0.654467 H -1.667252 -1.797670 1.431853 H -2.004797 -2.626287 0.199776 Water-30water-NPT-pos-1_02482 FINAL SINGLE POINT ENERGY -76.373390422169 Magnitude (Debye) : 1.99663 O -1.226933 -2.279655 0.655990 H -1.656961 -1.823021 1.445898 H -2.021872 -2.598053 0.199137 Water-30water-NPT-pos-1_02483 FINAL SINGLE POINT ENERGY -76.374649476809 Magnitude (Debye) : 1.99376 O -1.226905 -2.272061 0.658193 H -1.637843 -1.854047 1.449362 H -2.035194 -2.571433 0.196110 Water-30water-NPT-pos-1_02484 FINAL SINGLE POINT ENERGY -76.375167833588 Magnitude (Debye) : 1.97852 O -1.227576 -2.264228 0.660609 H -1.613291 -1.886638 1.448587 H -2.042167 -2.545636 0.191890 Water-30water-NPT-pos-1_02485 FINAL SINGLE POINT ENERGY -76.374797071071 Magnitude (Debye) : 1.95500 O -1.228714 -2.256533 0.662579 H -1.588364 -1.915659 1.453458 H -2.041763 -2.520421 0.187084 Water-30water-NPT-pos-1_02486 FINAL SINGLE POINT ENERGY -76.375111564399 Magnitude (Debye) : 1.92836 O -1.229988 -2.249213 0.663536 H -1.567488 -1.937369 1.473055 H -2.035031 -2.496067 0.181541 Water-30water-NPT-pos-1_02487 FINAL SINGLE POINT ENERGY -76.376035577276 Magnitude (Debye) : 1.90255 O -1.231157 -2.242209 0.663465 H -1.551516 -1.952069 1.508302 H -2.024980 -2.473190 0.174458 Water-30water-NPT-pos-1_02488 FINAL SINGLE POINT ENERGY -76.375601501739 Magnitude (Debye) : 1.87885 O -1.232119 -2.235222 0.662976 H -1.537976 -1.963421 1.550443 H -2.015617 -2.452426 0.164781 Water-30water-NPT-pos-1_02489 FINAL SINGLE POINT ENERGY -76.373809222201 Magnitude (Debye) : 1.85626 O -1.232827 -2.227952 0.662831 H -1.524127 -1.975265 1.587715 H -2.010196 -2.434064 0.152020 Water-30water-NPT-pos-1_02490 FINAL SINGLE POINT ENERGY -76.372349636490 Magnitude (Debye) : 1.83332 O -1.233290 -2.220250 0.663521 H -1.508750 -1.989804 1.611314 H -2.009582 -2.417793 0.137097 Water-30water-NPT-pos-1_02491 FINAL SINGLE POINT ENERGY -76.372271698911 Magnitude (Debye) : 1.80987 O -1.233602 -2.212132 0.665136 H -1.492160 -2.007523 1.617259 H -2.012033 -2.402810 0.122461 Water-30water-NPT-pos-1_02492 FINAL SINGLE POINT ENERGY -76.373201333811 Magnitude (Debye) : 1.78762 O -1.233880 -2.203729 0.667406 H -1.475778 -2.027612 1.606654 H -2.014520 -2.388257 0.111189 Water-30water-NPT-pos-1_02493 FINAL SINGLE POINT ENERGY -76.373780067683 Magnitude (Debye) : 1.76968 O -1.234170 -2.195225 0.669760 H -1.461903 -2.048352 1.586032 H -2.014413 -2.373629 0.105760 Water-30water-NPT-pos-1_02494 FINAL SINGLE POINT ENERGY -76.373333038514 Magnitude (Debye) : 1.75976 O -1.234374 -2.186791 0.671400 H -1.453502 -2.067611 1.567039 H -2.010645 -2.358960 0.107144 Water-30water-NPT-pos-1_02495 FINAL SINGLE POINT ENERGY -76.373360921774 Magnitude (Debye) : 1.76142 O -1.234267 -2.178511 0.671593 H -1.453311 -2.083787 1.562244 H -2.004262 -2.344809 0.114414 Water-30water-NPT-pos-1_02496 FINAL SINGLE POINT ENERGY -76.374592238694 Magnitude (Debye) : 1.77730 O -1.233616 -2.170334 0.670228 H -1.461974 -2.096792 1.576080 H -1.998373 -2.332122 0.124940 Water-30water-NPT-pos-1_02497 FINAL SINGLE POINT ENERGY -76.375071433723 Magnitude (Debye) : 1.80658 O -1.232303 -2.162108 0.668009 H -1.477187 -2.107637 1.600778 H -1.997084 -2.321920 0.135333 Water-30water-NPT-pos-1_02498 FINAL SINGLE POINT ENERGY -76.374200495571 Magnitude (Debye) : 1.84395 O -1.230367 -2.153702 0.665898 H -1.495275 -2.117096 1.623582 H -2.003217 -2.314829 0.143111 Water-30water-NPT-pos-1_02499 FINAL SINGLE POINT ENERGY -76.373306875243 Magnitude (Debye) : 1.88269 O -1.228044 -2.145079 0.664533 H -1.512949 -2.125191 1.634604 H -2.016116 -2.310695 0.148080 Water-30water-NPT-pos-1_02500 FINAL SINGLE POINT ENERGY -76.373375527967 Magnitude (Debye) : 1.91770 O -1.225736 -2.136304 0.664090 H -1.527957 -2.131449 1.629279 H -2.031666 -2.308666 0.152088 Water-30water-NPT-pos-1_02501 FINAL SINGLE POINT ENERGY -76.374323748067 Magnitude (Debye) : 1.94593 O -1.223862 -2.127494 0.664390 H -1.539184 -2.135277 1.608272 H -2.044517 -2.307674 0.157426 Water-30water-NPT-pos-1_02502 FINAL SINGLE POINT ENERGY -76.375143145917 Magnitude (Debye) : 1.96590 O -1.222696 -2.118768 0.665010 H -1.546877 -2.136243 1.577305 H -2.050459 -2.306938 0.165336 Water-30water-NPT-pos-1_02503 FINAL SINGLE POINT ENERGY -76.374845279666 Magnitude (Debye) : 1.97815 O -1.222249 -2.110196 0.665337 H -1.552924 -2.134229 1.546798 H -2.047773 -2.306237 0.175358 Water-30water-NPT-pos-1_02504 FINAL SINGLE POINT ENERGY -76.374152135568 Magnitude (Debye) : 1.98544 O -1.222272 -2.101778 0.664746 H -1.560331 -2.129420 1.529114 H -2.037674 -2.306020 0.185345 Water-30water-NPT-pos-1_02505 FINAL SINGLE POINT ENERGY -76.374423298790 Magnitude (Debye) : 1.99106 O -1.222426 -2.093459 0.663005 H -1.570885 -2.122005 1.531549 H -2.023985 -2.307367 0.191974 Water-30water-NPT-pos-1_02506 FINAL SINGLE POINT ENERGY -76.374859813210 Magnitude (Debye) : 1.99577 O -1.222508 -2.085162 0.660568 H -1.582891 -2.111837 1.550593 H -2.011688 -2.311679 0.191852 Water-30water-NPT-pos-1_02507 FINAL SINGLE POINT ENERGY -76.374353663247 Magnitude (Debye) : 1.99682 O -1.222546 -2.076821 0.658240 H -1.592380 -2.098567 1.575437 H -2.004227 -2.319976 0.183175 Water-30water-NPT-pos-1_02508 FINAL SINGLE POINT ENERGY -76.373381272045 Magnitude (Debye) : 1.99009 O -1.222767 -2.068417 0.656632 H -1.595962 -2.082026 1.595448 H -2.001194 -2.332153 0.167026 Water-30water-NPT-pos-1_02509 FINAL SINGLE POINT ENERGY -76.372881648481 Magnitude (Debye) : 1.97256 O -1.223510 -2.060004 0.655947 H -1.592120 -2.062406 1.603903 H -1.998707 -2.346901 0.147062 Water-30water-NPT-pos-1_02510 FINAL SINGLE POINT ENERGY -76.373407278014 Magnitude (Debye) : 1.94339 O -1.225057 -2.051678 0.656052 H -1.581163 -2.040218 1.598505 H -1.992032 -2.362410 0.127825 Water-30water-NPT-pos-1_02511 FINAL SINGLE POINT ENERGY -76.374631942411 Magnitude (Debye) : 1.90391 O -1.227505 -2.043529 0.656594 H -1.564975 -2.016138 1.581286 H -1.978000 -2.377227 0.113046 Water-30water-NPT-pos-1_02512 FINAL SINGLE POINT ENERGY -76.375355137508 Magnitude (Debye) : 1.85766 O -1.230691 -2.035604 0.657052 H -1.546898 -1.990759 1.558734 H -1.956090 -2.390838 0.104648 Water-30water-NPT-pos-1_02513 FINAL SINGLE POINT ENERGY -76.374889245902 Magnitude (Debye) : 1.81044 O -1.234215 -2.027890 0.656816 H -1.531281 -1.964284 1.540950 H -1.928529 -2.403958 0.102355 Water-30water-NPT-pos-1_02514 FINAL SINGLE POINT ENERGY -76.374213384058 Magnitude (Debye) : 1.76966 O -1.237563 -2.020300 0.655444 H -1.521935 -1.936544 1.537363 H -1.899768 -2.418601 0.103839 Water-30water-NPT-pos-1_02515 FINAL SINGLE POINT ENERGY -76.373906484450 Magnitude (Debye) : 1.74190 O -1.240335 -2.012654 0.653037 H -1.519973 -1.907678 1.549710 H -1.875077 -2.437629 0.105765 Water-30water-NPT-pos-1_02516 FINAL SINGLE POINT ENERGY -76.373146432894 Magnitude (Debye) : 1.72910 O -1.242401 -2.004716 0.650203 H -1.523584 -1.878886 1.570337 H -1.858054 -2.463322 0.105948 Water-30water-NPT-pos-1_02517 FINAL SINGLE POINT ENERGY -76.371684746418 Magnitude (Debye) : 1.72814 O -1.243929 -1.996335 0.647550 H -1.529998 -1.852129 1.588369 H -1.848449 -2.495557 0.105349 Water-30water-NPT-pos-1_02518 FINAL SINGLE POINT ENERGY -76.370308438283 Magnitude (Debye) : 1.73466 O -1.245263 -1.987547 0.645340 H -1.537062 -1.829258 1.595581 H -1.842595 -2.531407 0.107741 Water-30water-NPT-pos-1_02519 FINAL SINGLE POINT ENERGY -76.370115132718 Magnitude (Debye) : 1.74585 O -1.246752 -1.978537 0.643530 H -1.543632 -1.811434 1.588273 H -1.835935 -2.566638 0.117365 Water-30water-NPT-pos-1_02520 FINAL SINGLE POINT ENERGY -76.371460163884 Magnitude (Debye) : 1.76041 O -1.248622 -1.969540 0.641895 H -1.549575 -1.798860 1.567284 H -1.825177 -2.597591 0.136874 Water-30water-NPT-pos-1_02521 FINAL SINGLE POINT ENERGY -76.373381168847 Magnitude (Debye) : 1.77805 O -1.250911 -1.960760 0.640083 H -1.555888 -1.790639 1.537893 H -1.809107 -2.622384 0.166546 Water-30water-NPT-pos-1_02522 FINAL SINGLE POINT ENERGY -76.374562743416 Magnitude (Debye) : 1.79985 O -1.253454 -1.952326 0.637643 H -1.564743 -1.784778 1.509291 H -1.788587 -2.641507 0.204370 Water-30water-NPT-pos-1_02523 FINAL SINGLE POINT ENERGY -76.375073032291 Magnitude (Debye) : 1.82852 O -1.255950 -1.944240 0.634173 H -1.578759 -1.778756 1.491650 H -1.766121 -2.657949 0.246653 Water-30water-NPT-pos-1_02524 FINAL SINGLE POINT ENERGY -76.375723946261 Magnitude (Debye) : 1.86641 O -1.258145 -1.936333 0.629627 H -1.598969 -1.770830 1.489987 H -1.744899 -2.676343 0.289221 Water-30water-NPT-pos-1_02525 FINAL SINGLE POINT ENERGY -76.376013394818 Magnitude (Debye) : 1.91159 O -1.260031 -1.928357 0.624447 H -1.623174 -1.760951 1.500290 H -1.727087 -2.700489 0.329075 Water-30water-NPT-pos-1_02526 FINAL SINGLE POINT ENERGY -76.375125032297 Magnitude (Debye) : 1.95738 O -1.261881 -1.920209 0.619267 H -1.647029 -1.750146 1.513212 H -1.712265 -2.730353 0.365457 Water-30water-NPT-pos-1_02527 FINAL SINGLE POINT ENERGY -76.373441554313 Magnitude (Debye) : 1.99601 O -1.264097 -1.912062 0.614575 H -1.666392 -1.739368 1.520158 H -1.697695 -2.761544 0.399208 Water-30water-NPT-pos-1_02528 FINAL SINGLE POINT ENERGY -76.372258349266 Magnitude (Debye) : 2.02189 O -1.267021 -1.904259 0.610625 H -1.678659 -1.728933 1.516176 H -1.680222 -2.787921 0.431308 Water-30water-NPT-pos-1_02529 FINAL SINGLE POINT ENERGY -76.372515415377 Magnitude (Debye) : 2.03225 O -1.270824 -1.897141 0.607466 H -1.683110 -1.718430 1.500365 H -1.657847 -2.804624 0.462025 Water-30water-NPT-pos-1_02530 FINAL SINGLE POINT ENERGY -76.373790654762 Magnitude (Debye) : 2.02689 O -1.275463 -1.890928 0.604951 H -1.680982 -1.706728 1.475737 H -1.630250 -2.809809 0.490836 Water-30water-NPT-pos-1_02531 FINAL SINGLE POINT ENERGY -76.374710938558 Magnitude (Debye) : 2.00858 O -1.280686 -1.885672 0.602723 H -1.675434 -1.691968 1.449005 H -1.598673 -2.805243 0.516755 Water-30water-NPT-pos-1_02532 FINAL SINGLE POINT ENERGY -76.374752068487 Magnitude (Debye) : 1.98329 O -1.286088 -1.881238 0.600285 H -1.670840 -1.671831 1.429074 H -1.565500 -2.796146 0.538790 Water-30water-NPT-pos-1_02533 FINAL SINGLE POINT ENERGY -76.374952265357 Magnitude (Debye) : 1.95852 O -1.291295 -1.877312 0.597246 H -1.670670 -1.644602 1.422644 H -1.533512 -2.789834 0.556460 Water-30water-NPT-pos-1_02534 FINAL SINGLE POINT ENERGY -76.375655185825 Magnitude (Debye) : 1.93904 O -1.296162 -1.873493 0.593615 H -1.675049 -1.610823 1.429111 H -1.504822 -2.792417 0.570196 Water-30water-NPT-pos-1_02535 FINAL SINGLE POINT ENERGY -76.375671381721 Magnitude (Debye) : 1.92416 O -1.300808 -1.869505 0.589773 H -1.680927 -1.573739 1.440979 H -1.480091 -2.804781 0.581264 Water-30water-NPT-pos-1_02536 FINAL SINGLE POINT ENERGY -76.374456127799 Magnitude (Debye) : 1.91000 O -1.305453 -1.865360 0.586170 H -1.684583 -1.537789 1.449330 H -1.458856 -2.821820 0.591221 Water-30water-NPT-pos-1_02537 FINAL SINGLE POINT ENERGY -76.373108008884 Magnitude (Debye) : 1.89338 O -1.310256 -1.861273 0.583100 H -1.683500 -1.506795 1.448004 H -1.440492 -2.835903 0.601367 Water-30water-NPT-pos-1_02538 FINAL SINGLE POINT ENERGY -76.372998744199 Magnitude (Debye) : 1.87340 O -1.315258 -1.857489 0.580643 H -1.676921 -1.482970 1.434830 H -1.424805 -2.840881 0.612541 Water-30water-NPT-pos-1_02539 FINAL SINGLE POINT ENERGY -76.374191589143 Magnitude (Debye) : 1.85123 O -1.320381 -1.854174 0.578661 H -1.665848 -1.466491 1.411634 H -1.412049 -2.834187 0.625187 Water-30water-NPT-pos-1_02540 FINAL SINGLE POINT ENERGY -76.375293193127 Magnitude (Debye) : 1.82999 O -1.325443 -1.851389 0.576795 H -1.652905 -1.455285 1.384082 H -1.402755 -2.817433 0.639506 Water-30water-NPT-pos-1_02541 FINAL SINGLE POINT ENERGY -76.375204117105 Magnitude (Debye) : 1.81524 O -1.330195 -1.849073 0.574510 H -1.641821 -1.445272 1.360728 H -1.397549 -2.796201 0.655677 Water-30water-NPT-pos-1_02542 FINAL SINGLE POINT ENERGY -76.374824810977 Magnitude (Debye) : 1.81389 O -1.334415 -1.847030 0.571292 H -1.635944 -1.432027 1.349613 H -1.397004 -2.778592 0.674070 Water-30water-NPT-pos-1_02543 FINAL SINGLE POINT ENERGY -76.375323005419 Magnitude (Debye) : 1.82977 O -1.338038 -1.844945 0.566982 H -1.636123 -1.413865 1.352939 H -1.401488 -2.771508 0.695240 Water-30water-NPT-pos-1_02544 FINAL SINGLE POINT ENERGY -76.375736902284 Magnitude (Debye) : 1.85980 O -1.341182 -1.842577 0.561910 H -1.640178 -1.393248 1.365373 H -1.410991 -2.776006 0.719356 Water-30water-NPT-pos-1_02545 FINAL SINGLE POINT ENERGY -76.374849494916 Magnitude (Debye) : 1.89597 O -1.344054 -1.839958 0.556667 H -1.644697 -1.374619 1.378329 H -1.425028 -2.786375 0.745525 Water-30water-NPT-pos-1_02546 FINAL SINGLE POINT ENERGY -76.373350119656 Magnitude (Debye) : 1.93053 O -1.346849 -1.837342 0.551815 H -1.646889 -1.361604 1.384711 H -1.442735 -2.794192 0.771848 Water-30water-NPT-pos-1_02547 FINAL SINGLE POINT ENERGY -76.372818612728 Magnitude (Debye) : 1.95837 O -1.349705 -1.835024 0.547726 H -1.645296 -1.355722 1.380811 H -1.463098 -2.792775 0.796112 Water-30water-NPT-pos-1_02548 FINAL SINGLE POINT ENERGY -76.373768824884 Magnitude (Debye) : 1.97699 O -1.352691 -1.833229 0.544532 H -1.639867 -1.356162 1.366533 H -1.485219 -2.779308 0.816502 Water-30water-NPT-pos-1_02549 FINAL SINGLE POINT ENERGY -76.375067142500 Magnitude (Debye) : 1.98630 O -1.355786 -1.832072 0.542097 H -1.631864 -1.359852 1.345277 H -1.508564 -2.755296 0.832075 Water-30water-NPT-pos-1_02550 FINAL SINGLE POINT ENERGY -76.375185937351 Magnitude (Debye) : 1.98923 O -1.358873 -1.831552 0.540028 H -1.623571 -1.361803 1.323426 H -1.533226 -2.726265 0.843095 Water-30water-NPT-pos-1_02551 FINAL SINGLE POINT ENERGY -76.374357397695 Magnitude (Debye) : 1.99132 O -1.361777 -1.831546 0.537800 H -1.617450 -1.356431 1.308287 H -1.560055 -2.700448 0.851049 Water-30water-NPT-pos-1_02552 FINAL SINGLE POINT ENERGY -76.374228209653 Magnitude (Debye) : 1.99739 O -1.364362 -1.831824 0.535058 H -1.614642 -1.340344 1.303900 H -1.590307 -2.685396 0.857859 Water-30water-NPT-pos-1_02553 FINAL SINGLE POINT ENERGY -76.374750978006 Magnitude (Debye) : 2.00705 O -1.366648 -1.832172 0.531908 H -1.614016 -1.314729 1.307922 H -1.624532 -2.683368 0.864299 Water-30water-NPT-pos-1_02554 FINAL SINGLE POINT ENERGY -76.374352966937 Magnitude (Debye) : 2.01478 O -1.368830 -1.832531 0.528847 H -1.612974 -1.284546 1.313545 H -1.661588 -2.689818 0.869130 Water-30water-NPT-pos-1_02555 FINAL SINGLE POINT ENERGY -76.372991743450 Magnitude (Debye) : 2.01435 O -1.371169 -1.832987 0.526430 H -1.609025 -1.255581 1.313959 H -1.698994 -2.696848 0.870064 Water-30water-NPT-pos-1_02556 FINAL SINGLE POINT ENERGY -76.372211135446 Magnitude (Debye) : 2.00213 O -1.373884 -1.833663 0.525015 H -1.600700 -1.232211 1.305040 H -1.734128 -2.697596 0.865271 Water-30water-NPT-pos-1_02557 FINAL SINGLE POINT ENERGY -76.373066932998 Magnitude (Debye) : 1.97748 O -1.377088 -1.834642 0.524684 H -1.587766 -1.216501 1.285977 H -1.765253 -2.688507 0.854206 Water-30water-NPT-pos-1_02558 FINAL SINGLE POINT ENERGY -76.374924607462 Magnitude (Debye) : 1.94235 O -1.380748 -1.835953 0.525237 H -1.571130 -1.207917 1.259151 H -1.792114 -2.669886 0.837774 Water-30water-NPT-pos-1_02559 FINAL SINGLE POINT ENERGY -76.376064549287 Magnitude (Debye) : 1.90155 O -1.384680 -1.837579 0.526227 H -1.552587 -1.203281 1.229752 H -1.816277 -2.645686 0.818178 Water-30water-NPT-pos-1_02560 FINAL SINGLE POINT ENERGY -76.375749159660 Magnitude (Debye) : 1.86272 O -1.388577 -1.839476 0.527053 H -1.534277 -1.197426 1.204641 H -1.841040 -2.622478 0.798448 Water-30water-NPT-pos-1_02561 FINAL SINGLE POINT ENERGY -76.375271307436 Magnitude (Debye) : 1.83405 O -1.392125 -1.841575 0.527181 H -1.517833 -1.185576 1.189635 H -1.870249 -2.606717 0.781446 Water-30water-NPT-pos-1_02562 FINAL SINGLE POINT ENERGY -76.375440719240 Magnitude (Debye) : 1.81957 O -1.395176 -1.843794 0.526433 H -1.503713 -1.166895 1.186170 H -1.905814 -2.600697 0.768583 Water-30water-NPT-pos-1_02563 FINAL SINGLE POINT ENERGY -76.375034822919 Magnitude (Debye) : 1.81700 O -1.397846 -1.846066 0.525046 H -1.491406 -1.145631 1.190739 H -1.945905 -2.600734 0.759380 Water-30water-NPT-pos-1_02564 FINAL SINGLE POINT ENERGY -76.373477380701 Magnitude (Debye) : 1.82089 O -1.400418 -1.848362 0.523439 H -1.480169 -1.128306 1.197817 H -1.985964 -2.599933 0.752323 Water-30water-NPT-pos-1_02565 FINAL SINGLE POINT ENERGY -76.372082391283 Magnitude (Debye) : 1.82661 O -1.403177 -1.850670 0.521972 H -1.469482 -1.120300 1.202897 H -2.021287 -2.592254 0.745955 Water-30water-NPT-pos-1_02566 FINAL SINGLE POINT ENERGY -76.372255160106 Magnitude (Debye) : 1.83165 O -1.406303 -1.852982 0.520833 H -1.459122 -1.124206 1.203743 H -2.048937 -2.574695 0.739407 Water-30water-NPT-pos-1_02567 FINAL SINGLE POINT ENERGY -76.373872085731 Magnitude (Debye) : 1.83533 O -1.409825 -1.855287 0.520028 H -1.449084 -1.139527 1.200559 H -2.068600 -2.547767 0.732528 Water-30water-NPT-pos-1_02568 FINAL SINGLE POINT ENERGY -76.375414816554 Magnitude (Debye) : 1.83886 O -1.413606 -1.857575 0.519381 H -1.439447 -1.162887 1.195836 H -2.082875 -2.515192 0.725852 Water-30water-NPT-pos-1_02569 FINAL SINGLE POINT ENERGY -76.375711503285 Magnitude (Debye) : 1.84559 O -1.417372 -1.859855 0.518570 H -1.430191 -1.188703 1.193942 H -2.096866 -2.482929 0.720424 Water-30water-NPT-pos-1_02570 FINAL SINGLE POINT ENERGY -76.375476615414 Magnitude (Debye) : 1.85969 O -1.420829 -1.862164 0.517242 H -1.421010 -1.210976 1.199733 H -2.116301 -2.456910 0.717258 Water-30water-NPT-pos-1_02571 FINAL SINGLE POINT ENERGY -76.375847446411 Magnitude (Debye) : 1.88250 O -1.423859 -1.864563 0.515228 H -1.411306 -1.226334 1.215796 H -2.143989 -2.439799 0.716470 Water-30water-NPT-pos-1_02572 FINAL SINGLE POINT ENERGY -76.376065674903 Magnitude (Debye) : 1.91005 O -1.426649 -1.867085 0.512719 H -1.400435 -1.236060 1.240246 H -2.177453 -2.429557 0.716822 Water-30water-NPT-pos-1_02573 FINAL SINGLE POINT ENERGY -76.375112873833 Magnitude (Debye) : 1.93516 O -1.429576 -1.869696 0.510173 H -1.387986 -1.244734 1.267633 H -2.210590 -2.421512 0.716292 Water-30water-NPT-pos-1_02574 FINAL SINGLE POINT ENERGY -76.373717825422 Magnitude (Debye) : 1.95155 O -1.432999 -1.872317 0.508078 H -1.373822 -1.257137 1.291954 H -2.237324 -2.411441 0.713044 Water-30water-NPT-pos-1_02575 FINAL SINGLE POINT ENERGY -76.373285429639 Magnitude (Debye) : 1.95566 O -1.437120 -1.874865 0.506773 H -1.357997 -1.276258 1.308976 H -2.254103 -2.397192 0.706011 Water-30water-NPT-pos-1_02576 FINAL SINGLE POINT ENERGY -76.374183595660 Magnitude (Debye) : 1.94665 O -1.441932 -1.877269 0.506378 H -1.340633 -1.302805 1.317153 H -2.260856 -2.378999 0.695058 Water-30water-NPT-pos-1_02577 FINAL SINGLE POINT ENERGY -76.375416690955 Magnitude (Debye) : 1.92622 O -1.447225 -1.879469 0.506789 H -1.321798 -1.335416 1.317754 H -2.261129 -2.359250 0.680941 Water-30water-NPT-pos-1_02578 FINAL SINGLE POINT ENERGY -76.375846944692 Magnitude (Debye) : 1.89871 O -1.452633 -1.881431 0.507697 H -1.301312 -1.371170 1.314660 H -2.261374 -2.341802 0.665051 Water-30water-NPT-pos-1_02579 FINAL SINGLE POINT ENERGY -76.375639214987 Magnitude (Debye) : 1.87036 O -1.457782 -1.883174 0.508677 H -1.278642 -1.406489 1.313484 H -2.268507 -2.330413 0.648833 Water-30water-NPT-pos-1_02580 FINAL SINGLE POINT ENERGY -76.375657692433 Magnitude (Debye) : 1.84644 O -1.462519 -1.884797 0.509366 H -1.253185 -1.438671 1.319352 H -2.285793 -2.326465 0.633091 Water-30water-NPT-pos-1_02581 FINAL SINGLE POINT ENERGY -76.375583201380 Magnitude (Debye) : 1.82818 O -1.467003 -1.886431 0.509653 H -1.225090 -1.467455 1.333875 H -2.310368 -2.327886 0.617867 Water-30water-NPT-pos-1_02582 FINAL SINGLE POINT ENERGY -76.374527927955 Magnitude (Debye) : 1.81302 O -1.471542 -1.888146 0.509723 H -1.195916 -1.495080 1.353955 H -2.335365 -2.330637 0.603014 Water-30water-NPT-pos-1_02583 FINAL SINGLE POINT ENERGY -76.372823882158 Magnitude (Debye) : 1.79781 O -1.476361 -1.889924 0.509908 H -1.168278 -1.524612 1.373827 H -2.354093 -2.331072 0.588695 Water-30water-NPT-pos-1_02584 FINAL SINGLE POINT ENERGY -76.371690671685 Magnitude (Debye) : 1.78099 O -1.481513 -1.891695 0.510495 H -1.144846 -1.558272 1.388126 H -2.362725 -2.327298 0.575435 Water-30water-NPT-pos-1_02585 FINAL SINGLE POINT ENERGY -76.371791161660 Magnitude (Debye) : 1.76293 O -1.486880 -1.893367 0.511624 H -1.127508 -1.596832 1.393739 H -2.361229 -2.319505 0.563957 Water-30water-NPT-pos-1_02586 FINAL SINGLE POINT ENERGY -76.372621038297 Magnitude (Debye) : 1.74564 O -1.492196 -1.894828 0.513260 H -1.116931 -1.639800 1.390447 H -2.353355 -2.309795 0.554987 Water-30water-NPT-pos-1_02587 FINAL SINGLE POINT ENERGY -76.373238993841 Magnitude (Debye) : 1.73287 O -1.497125 -1.895961 0.515192 H -1.112280 -1.685848 1.381039 H -2.345695 -2.301622 0.549082 Water-30water-NPT-pos-1_02588 FINAL SINGLE POINT ENERGY -76.373489451767 Magnitude (Debye) : 1.72987 O -1.501417 -1.896679 0.517068 H -1.111196 -1.733292 1.370965 H -2.345012 -2.298453 0.546484 Water-30water-NPT-pos-1_02589 FINAL SINGLE POINT ENERGY -76.373890407130 Magnitude (Debye) : 1.74114 O -1.505108 -1.896985 0.518485 H -1.110490 -1.780752 1.366751 H -2.354176 -2.301843 0.547083 Water-30water-NPT-pos-1_02590 FINAL SINGLE POINT ENERGY -76.374511797595 Magnitude (Debye) : 1.76687 O -1.508536 -1.896980 0.519202 H -1.107850 -1.827773 1.372597 H -2.370096 -2.310481 0.550515 Water-30water-NPT-pos-1_02591 FINAL SINGLE POINT ENERGY -76.374748258042 Magnitude (Debye) : 1.80221 O -1.512088 -1.896801 0.519327 H -1.103469 -1.874673 1.387172 H -2.386074 -2.321283 0.556271 Water-30water-NPT-pos-1_02592 FINAL SINGLE POINT ENERGY -76.374356571227 Magnitude (Debye) : 1.84063 O -1.515980 -1.896578 0.519280 H -1.099776 -1.921591 1.404291 H -2.395818 -2.331265 0.563718 Water-30water-NPT-pos-1_02593 FINAL SINGLE POINT ENERGY -76.373983951453 Magnitude (Debye) : 1.87677 O -1.520223 -1.896419 0.519559 H -1.099600 -1.967838 1.416701 H -2.395948 -2.338690 0.572102 Water-30water-NPT-pos-1_02594 FINAL SINGLE POINT ENERGY -76.374270052252 Magnitude (Debye) : 1.90729 O -1.524683 -1.896381 0.520535 H -1.104627 -2.012073 1.419272 H -2.386801 -2.343468 0.580629 Water-30water-NPT-pos-1_02595 FINAL SINGLE POINT ENERGY -76.375003477445 Magnitude (Debye) : 1.93095 O -1.529125 -1.896446 0.522367 H -1.114755 -2.052899 1.410361 H -2.372255 -2.347130 0.588568 Water-30water-NPT-pos-1_02596 FINAL SINGLE POINT ENERGY -76.375446779527 Magnitude (Debye) : 1.94878 O -1.533294 -1.896509 0.524980 H -1.128009 -2.089451 1.392089 H -2.358578 -2.352375 0.595324 Water-30water-NPT-pos-1_02597 FINAL SINGLE POINT ENERGY -76.375296942466 Magnitude (Debye) : 1.96376 O -1.537051 -1.896418 0.528087 H -1.140782 -2.121874 1.370003 H -2.351834 -2.361816 0.600371 Water-30water-NPT-pos-1_02598 FINAL SINGLE POINT ENERGY -76.374933805167 Magnitude (Debye) : 1.97895 O -1.540521 -1.896068 0.531287 H -1.148691 -2.151398 1.351527 H -2.354503 -2.376181 0.603091 Water-30water-NPT-pos-1_02599 FINAL SINGLE POINT ENERGY -76.374822037570 Magnitude (Debye) : 1.99465 O -1.544067 -1.895492 0.534279 H -1.148378 -2.179540 1.342469 H -2.364067 -2.393451 0.602789 Water-30water-NPT-pos-1_02600 FINAL SINGLE POINT ENERGY -76.374790036965 Magnitude (Debye) : 2.00755 O -1.548032 -1.894886 0.537075 H -1.139462 -2.206607 1.343252 H -2.375043 -2.409982 0.598987 Water-30water-NPT-pos-1_02601 FINAL SINGLE POINT ENERGY -76.374411293976 Magnitude (Debye) : 2.01294 O -1.552537 -1.894536 0.539990 H -1.124728 -2.231020 1.348888 H -2.382215 -2.422426 0.591674 Water-30water-NPT-pos-1_02602 FINAL SINGLE POINT ENERGY -76.373965780356 Magnitude (Debye) : 2.00743 O -1.557469 -1.894689 0.543412 H -1.108377 -2.250318 1.352688 H -2.382700 -2.429020 0.581317 Water-30water-NPT-pos-1_02603 FINAL SINGLE POINT ENERGY -76.374072702738 Magnitude (Debye) : 1.99016 O -1.562565 -1.895440 0.547605 H -1.094144 -2.262556 1.349703 H -2.376671 -2.430066 0.568694 Water-30water-NPT-pos-1_02604 FINAL SINGLE POINT ENERGY -76.374781662321 Magnitude (Debye) : 1.96275 O -1.567485 -1.896691 0.552632 H -1.084267 -2.267111 1.338147 H -2.367207 -2.427842 0.554670 Water-30water-NPT-pos-1_02605 FINAL SINGLE POINT ENERGY -76.375575954656 Magnitude (Debye) : 1.92906 O -1.571912 -1.898178 0.558356 H -1.079013 -2.264981 1.319642 H -2.359247 -2.425916 0.539983 Water-30water-NPT-pos-1_02606 FINAL SINGLE POINT ENERGY -76.375945527648 Magnitude (Debye) : 1.89484 O -1.575696 -1.899553 0.564459 H -1.076511 -2.258791 1.298949 H -2.357299 -2.427640 0.525160 Water-30water-NPT-pos-1_02607 FINAL SINGLE POINT ENERGY -76.375785985054 Magnitude (Debye) : 1.86633 O -1.578998 -1.900524 0.570496 H -1.073195 -2.252334 1.282850 H -2.362644 -2.434302 0.510707 Water-30water-NPT-pos-1_02608 FINAL SINGLE POINT ENERGY -76.375500502633 Magnitude (Debye) : 1.84742 O -1.582217 -1.900971 0.576048 H -1.065639 -2.249180 1.277310 H -2.372381 -2.444467 0.497440 Water-30water-NPT-pos-1_02609 FINAL SINGLE POINT ENERGY -76.375287209515 Magnitude (Debye) : 1.83810 O -1.585699 -1.900987 0.580950 H -1.053397 -2.250757 1.283750 H -2.381361 -2.455213 0.486556 Water-30water-NPT-pos-1_02610 FINAL SINGLE POINT ENERGY -76.374791963450 Magnitude (Debye) : 1.83593 O -1.589494 -1.900805 0.585372 H -1.040009 -2.255743 1.298092 H -2.385015 -2.463955 0.479303 Water-30water-NPT-pos-1_02611 FINAL SINGLE POINT ENERGY -76.374149785383 Magnitude (Debye) : 1.83851 O -1.593392 -1.900654 0.589664 H -1.030816 -2.261454 1.313822 H -2.381155 -2.469567 0.476540 Water-30water-NPT-pos-1_02612 FINAL SINGLE POINT ENERGY -76.373986195903 Magnitude (Debye) : 1.84437 O -1.597072 -1.900632 0.594148 H -1.030122 -2.265523 1.325506 H -2.370517 -2.472737 0.478447 Water-30water-NPT-pos-1_02613 FINAL SINGLE POINT ENERGY -76.374553690991 Magnitude (Debye) : 1.85308 O -1.600219 -1.900675 0.599020 H -1.039724 -2.266732 1.330531 H -2.356433 -2.475761 0.484477 Water-30water-NPT-pos-1_02614 FINAL SINGLE POINT ENERGY -76.375452461718 Magnitude (Debye) : 1.86546 O -1.602625 -1.900595 0.604308 H -1.058517 -2.265264 1.329589 H -2.343585 -2.481721 0.493556 Water-30water-NPT-pos-1_02615 FINAL SINGLE POINT ENERGY -76.375999490044 Magnitude (Debye) : 1.88350 O -1.604315 -1.900171 0.609852 H -1.082672 -2.262720 1.326611 H -2.335806 -2.492920 0.504527 Water-30water-NPT-pos-1_02616 FINAL SINGLE POINT ENERGY -76.375866841279 Magnitude (Debye) : 1.90900 O -1.605609 -1.899269 0.615323 H -1.106600 -2.261729 1.327831 H -2.333970 -2.509256 0.516585 Water-30water-NPT-pos-1_02617 FINAL SINGLE POINT ENERGY -76.375498587288 Magnitude (Debye) : 1.94125 O -1.606981 -1.897926 0.620393 H -1.125286 -2.264645 1.338979 H -2.335761 -2.527963 0.529377 Water-30water-NPT-pos-1_02618 FINAL SINGLE POINT ENERGY -76.375200733675 Magnitude (Debye) : 1.97630 O -1.608765 -1.896382 0.624998 H -1.137132 -2.271612 1.361291 H -2.337478 -2.545044 0.542760 Water-30water-NPT-pos-1_02619 FINAL SINGLE POINT ENERGY -76.374548933258 Magnitude (Debye) : 2.00851 O -1.611000 -1.895007 0.629428 H -1.144460 -2.279972 1.390279 H -2.336105 -2.557074 0.556517 Water-30water-NPT-pos-1_02620 FINAL SINGLE POINT ENERGY -76.373563114648 Magnitude (Debye) : 2.03283 O -1.613506 -1.894137 0.634155 H -1.151152 -2.285878 1.418823 H -2.330511 -2.562350 0.570204 Water-30water-NPT-pos-1_02621 FINAL SINGLE POINT ENERGY -76.372913058563 Magnitude (Debye) : 2.04619 O -1.616023 -1.893934 0.639592 H -1.160241 -2.286206 1.440908 H -2.321796 -2.561316 0.583143 Water-30water-NPT-pos-1_02622 FINAL SINGLE POINT ENERGY -76.373004437443 Magnitude (Debye) : 2.04788 O -1.618290 -1.894347 0.645984 H -1.172914 -2.279485 1.453502 H -2.313028 -2.556392 0.594509 Water-30water-NPT-pos-1_02623 FINAL SINGLE POINT ENERGY -76.373652055266 Magnitude (Debye) : 2.03943 O -1.620117 -1.895151 0.653358 H -1.188398 -2.266094 1.457091 H -2.308269 -2.551074 0.603475 Water-30water-NPT-pos-1_02624 FINAL SINGLE POINT ENERGY -76.374294177329 Magnitude (Debye) : 2.02429 O -1.621481 -1.896062 0.661505 H -1.204138 -2.248164 1.455706 H -2.310780 -2.548235 0.609420 Water-30water-NPT-pos-1_02625 FINAL SINGLE POINT ENERGY -76.374521900238 Magnitude (Debye) : 2.00674 O -1.622599 -1.896855 0.670011 H -1.216376 -2.229112 1.456190 H -2.321135 -2.548380 0.612170 Water-30water-NPT-pos-1_02626 FINAL SINGLE POINT ENERGY -76.374678234353 Magnitude (Debye) : 1.98991 O -1.623857 -1.897456 0.678399 H -1.221651 -2.212406 1.465543 H -2.336775 -2.549361 0.612149 Water-30water-NPT-pos-1_02627 FINAL SINGLE POINT ENERGY -76.375120573338 Magnitude (Debye) : 1.97409 O -1.625573 -1.897962 0.686421 H -1.219098 -2.199760 1.486451 H -2.353454 -2.547866 0.610327 Water-30water-NPT-pos-1_02628 FINAL SINGLE POINT ENERGY -76.375307769433 Magnitude (Debye) : 1.95734 O -1.627808 -1.898575 0.694221 H -1.211504 -2.190450 1.514967 H -2.367287 -2.541269 0.607956 Water-30water-NPT-pos-1_02629 FINAL SINGLE POINT ENERGY -76.374936421809 Magnitude (Debye) : 1.93779 O -1.630387 -1.899455 0.702179 H -1.203686 -2.182602 1.543348 H -2.376179 -2.528731 0.606228 Water-30water-NPT-pos-1_02630 FINAL SINGLE POINT ENERGY -76.374575231439 Magnitude (Debye) : 1.91507 O -1.633015 -1.900612 0.710659 H -1.200044 -2.174779 1.564563 H -2.380415 -2.511454 0.605968 Water-30water-NPT-pos-1_02631 FINAL SINGLE POINT ENERGY -76.374763078862 Magnitude (Debye) : 1.89058 O -1.635378 -1.901892 0.719858 H -1.203131 -2.166658 1.574871 H -2.382555 -2.492317 0.607478 Water-30water-NPT-pos-1_02632 FINAL SINGLE POINT ENERGY -76.375396980666 Magnitude (Debye) : 1.86740 O -1.637236 -1.903037 0.729758 H -1.213172 -2.159080 1.574634 H -2.386457 -2.474883 0.610571 Water-30water-NPT-pos-1_02633 FINAL SINGLE POINT ENERGY -76.375819367423 Magnitude (Debye) : 1.85018 O -1.638541 -1.903786 0.740096 H -1.228033 -2.153913 1.568401 H -2.395351 -2.461797 0.614872 Water-30water-NPT-pos-1_02634 FINAL SINGLE POINT ENERGY -76.375562729728 Magnitude (Debye) : 1.84383 O -1.639524 -1.903971 0.750385 H -1.243728 -2.153756 1.564093 H -2.409816 -2.453401 0.620234 Water-30water-NPT-pos-1_02635 FINAL SINGLE POINT ENERGY -76.375239684022 Magnitude (Debye) : 1.85061 O -1.640606 -1.903554 0.760087 H -1.256139 -2.161084 1.569843 H -2.427370 -2.447730 0.626926 Water-30water-NPT-pos-1_02636 FINAL SINGLE POINT ENERGY -76.375457300784 Magnitude (Debye) : 1.86833 O -1.642126 -1.902646 0.768969 H -1.263763 -2.176695 1.588571 H -2.444050 -2.441894 0.635428 Water-30water-NPT-pos-1_02637 FINAL SINGLE POINT ENERGY -76.375481036276 Magnitude (Debye) : 1.89194 O -1.644151 -1.901482 0.777286 H -1.268786 -2.198781 1.615428 H -2.456491 -2.433572 0.646068 Water-30water-NPT-pos-1_02638 FINAL SINGLE POINT ENERGY -76.374880694111 Magnitude (Debye) : 1.91613 O -1.646521 -1.900309 0.785572 H -1.275040 -2.223861 1.641550 H -2.463262 -2.421800 0.658740 Water-30water-NPT-pos-1_02639 FINAL SINGLE POINT ENERGY -76.374305063352 Magnitude (Debye) : 1.93703 O -1.648977 -1.899280 0.794316 H -1.285494 -2.248450 1.659283 H -2.465319 -2.407104 0.672826 Water-30water-NPT-pos-1_02640 FINAL SINGLE POINT ENERGY -76.374386939019 Magnitude (Debye) : 1.95276 O -1.651254 -1.898419 0.803810 H -1.301176 -2.270150 1.664720 H -2.465722 -2.391176 0.687267 Water-30water-NPT-pos-1_02641 FINAL SINGLE POINT ENERGY -76.375038675812 Magnitude (Debye) : 1.96354 O -1.653165 -1.897640 0.814108 H -1.321098 -2.288108 1.658207 H -2.468505 -2.376096 0.700792 Water-30water-NPT-pos-1_02642 FINAL SINGLE POINT ENERGY -76.375524124587 Magnitude (Debye) : 1.97137 O -1.654697 -1.896804 0.825008 H -1.342522 -2.303298 1.644179 H -2.476767 -2.363172 0.712245 Water-30water-NPT-pos-1_02643 FINAL SINGLE POINT ENERGY -76.375248259148 Magnitude (Debye) : 1.97884 O -1.656082 -1.895760 0.836076 H -1.361545 -2.318505 1.630265 H -2.490896 -2.352046 0.720908 Water-30water-NPT-pos-1_02644 FINAL SINGLE POINT ENERGY -76.374756336945 Magnitude (Debye) : 1.98708 O -1.657709 -1.894389 0.846812 H -1.374404 -2.337272 1.624452 H -2.508356 -2.340842 0.726639 Water-30water-NPT-pos-1_02645 FINAL SINGLE POINT ENERGY -76.374826542478 Magnitude (Debye) : 1.99439 O -1.659916 -1.892698 0.856952 H -1.379391 -2.361376 1.630306 H -2.525211 -2.327247 0.729804 Water-30water-NPT-pos-1_02646 FINAL SINGLE POINT ENERGY -76.374968326093 Magnitude (Debye) : 1.99693 O -1.662809 -1.890881 0.866650 H -1.377765 -2.388866 1.644413 H -2.538070 -2.309642 0.731046 Water-30water-NPT-pos-1_02647 FINAL SINGLE POINT ENERGY -76.374597097366 Magnitude (Debye) : 1.99108 O -1.666255 -1.889216 0.876307 H -1.372629 -2.415207 1.659308 H -2.545409 -2.287701 0.731025 Water-30water-NPT-pos-1_02648 FINAL SINGLE POINT ENERGY -76.374152014068 Magnitude (Debye) : 1.97522 O -1.669967 -1.887889 0.886302 H -1.367163 -2.435979 1.668095 H -2.548054 -2.262424 0.730186 Water-30water-NPT-pos-1_02649 FINAL SINGLE POINT ENERGY -76.374297637610 Magnitude (Debye) : 1.95007 O -1.673597 -1.886920 0.896846 H -1.363588 -2.448616 1.666905 H -2.548871 -2.235783 0.728641 Water-30water-NPT-pos-1_02650 FINAL SINGLE POINT ENERGY -76.375124239552 Magnitude (Debye) : 1.91843 O -1.676843 -1.886170 0.907944 H -1.362771 -2.453024 1.655511 H -2.551546 -2.210014 0.726246 Water-30water-NPT-pos-1_02651 FINAL SINGLE POINT ENERGY -76.375915892108 Magnitude (Debye) : 1.88489 O -1.679592 -1.885385 0.919383 H -1.364061 -2.451804 1.637286 H -2.558600 -2.186746 0.722926 Water-30water-NPT-pos-1_02652 FINAL SINGLE POINT ENERGY -76.375820564722 Magnitude (Debye) : 1.85498 O -1.682000 -1.884226 0.930731 H -1.365334 -2.450092 1.618625 H -2.569733 -2.166467 0.719076 Water-30water-NPT-pos-1_02653 FINAL SINGLE POINT ENERGY -76.375190775848 Magnitude (Debye) : 1.83305 O -1.684429 -1.882330 0.941464 H -1.363803 -2.454124 1.606777 H -2.581963 -2.148747 0.715667 Water-30water-NPT-pos-1_02654 FINAL SINGLE POINT ENERGY -76.375077332199 Magnitude (Debye) : 1.82038 O -1.687199 -1.879474 0.951246 H -1.357998 -2.467786 1.605598 H -2.591486 -2.132954 0.713914 Water-30water-NPT-pos-1_02655 FINAL SINGLE POINT ENERGY -76.375126989658 Magnitude (Debye) : 1.81570 O -1.690350 -1.875743 0.960153 H -1.349467 -2.489575 1.612514 H -2.595702 -2.118844 0.714755 Water-30water-NPT-pos-1_02656 FINAL SINGLE POINT ENERGY -76.374552090014 Magnitude (Debye) : 1.81694 O -1.693639 -1.871441 0.968565 H -1.341977 -2.513807 1.620651 H -2.594329 -2.106741 0.718475 Water-30water-NPT-pos-1_02657 FINAL SINGLE POINT ENERGY -76.373782743783 Magnitude (Debye) : 1.82223 O -1.696681 -1.866874 0.976894 H -1.339189 -2.534406 1.623328 H -2.589429 -2.097411 0.724574 Water-30water-NPT-pos-1_02658 FINAL SINGLE POINT ENERGY -76.373784744194 Magnitude (Debye) : 1.83038 O -1.699108 -1.862214 0.985418 H -1.343124 -2.547473 1.616639 H -2.584497 -2.091752 0.731953 Water-30water-NPT-pos-1_02659 FINAL SINGLE POINT ENERGY -76.374783928766 Magnitude (Debye) : 1.84144 O -1.700718 -1.857471 0.994222 H -1.353700 -2.552248 1.600095 H -2.582738 -2.090353 0.739393 Water-30water-NPT-pos-1_02660 FINAL SINGLE POINT ENERGY -76.375827699336 Magnitude (Debye) : 1.85679 O -1.701592 -1.852504 1.003168 H -1.368726 -2.551452 1.576535 H -2.585244 -2.093040 0.746112 Water-30water-NPT-pos-1_02661 FINAL SINGLE POINT ENERGY -76.375858799838 Magnitude (Debye) : 1.87804 O -1.702098 -1.847031 1.011919 H -1.384250 -2.551077 1.551441 H -2.590395 -2.098695 0.752003 Water-30water-NPT-pos-1_02662 FINAL SINGLE POINT ENERGY -76.375391643430 Magnitude (Debye) : 1.90530 O -1.702725 -1.840721 1.020083 H -1.395811 -2.558372 1.530772 H -2.595003 -2.105544 0.757389 Water-30water-NPT-pos-1_02663 FINAL SINGLE POINT ENERGY -76.375511645952 Magnitude (Debye) : 1.93633 O -1.703819 -1.833444 1.027463 H -1.400728 -2.577159 1.517236 H -2.596175 -2.111730 0.762577 Water-30water-NPT-pos-1_02664 FINAL SINGLE POINT ENERGY -76.375618887014 Magnitude (Debye) : 1.96701 O -1.705409 -1.825478 1.034202 H -1.399523 -2.604170 1.508324 H -2.592658 -2.115823 0.767529 Water-30water-NPT-pos-1_02665 FINAL SINGLE POINT ENERGY -76.374866221188 Magnitude (Debye) : 1.99261 O -1.707261 -1.817362 1.040641 H -1.394730 -2.631263 1.498719 H -2.585256 -2.117077 0.771746 Water-30water-NPT-pos-1_02666 FINAL SINGLE POINT ENERGY -76.373823074711 Magnitude (Debye) : 2.00943 O -1.709038 -1.809589 1.047099 H -1.388850 -2.650470 1.483865 H -2.576450 -2.115430 0.774341 Water-30water-NPT-pos-1_02667 FINAL SINGLE POINT ENERGY -76.373538766159 Magnitude (Debye) : 2.01571 O -1.710441 -1.802440 1.053767 H -1.383282 -2.657045 1.461607 H -2.569373 -2.111233 0.774300 Water-30water-NPT-pos-1_02668 FINAL SINGLE POINT ENERGY -76.374247012604 Magnitude (Debye) : 2.01178 O -1.711321 -1.795955 1.060678 H -1.378067 -2.650378 1.432289 H -2.566362 -2.104793 0.770899 Water-30water-NPT-pos-1_02669 FINAL SINGLE POINT ENERGY -76.375100104305 Magnitude (Debye) : 1.99976 O -1.711765 -1.789954 1.067712 H -1.371829 -2.634119 1.398280 H -2.567755 -2.095959 0.764118 Water-30water-NPT-pos-1_02670 FINAL SINGLE POINT ENERGY -76.375210919548 Magnitude (Debye) : 1.98306 O -1.712082 -1.784058 1.074631 H -1.361882 -2.615627 1.363123 H -2.571765 -2.084097 0.754753 Water-30water-NPT-pos-1_02671 FINAL SINGLE POINT ENERGY -76.375054715325 Magnitude (Debye) : 1.96511 O -1.712673 -1.777804 1.081175 H -1.345097 -2.603444 1.330038 H -2.575515 -2.068493 0.744119 Water-30water-NPT-pos-1_02672 FINAL SINGLE POINT ENERGY -76.375508590846 Magnitude (Debye) : 1.94779 O -1.713800 -1.770926 1.087207 H -1.320037 -2.602237 1.300143 H -2.576476 -2.048866 0.733508 Water-30water-NPT-pos-1_02673 FINAL SINGLE POINT ENERGY -76.375884563980 Magnitude (Debye) : 1.93104 O -1.715390 -1.763573 1.092770 H -1.288897 -2.609175 1.272044 H -2.573547 -2.025651 0.723686 Water-30water-NPT-pos-1_02674 FINAL SINGLE POINT ENERGY -76.375278603047 Magnitude (Debye) : 1.91397 O -1.717075 -1.756165 1.098011 H -1.256762 -2.616427 1.243474 H -2.567416 -1.999957 0.714628 Water-30water-NPT-pos-1_02675 FINAL SINGLE POINT ENERGY -76.374231161326 Magnitude (Debye) : 1.89605 O -1.718377 -1.749089 1.103073 H -1.229069 -2.616399 1.212920 H -2.560196 -1.973264 0.705579 Water-30water-NPT-pos-1_02676 FINAL SINGLE POINT ENERGY -76.373901757882 Magnitude (Debye) : 1.87765 O -1.718910 -1.742547 1.108053 H -1.209651 -2.604790 1.180025 H -2.554361 -1.946974 0.695490 Water-30water-NPT-pos-1_02677 FINAL SINGLE POINT ENERGY -76.374635666161 Magnitude (Debye) : 1.86046 O -1.718521 -1.736532 1.112975 H -1.199873 -2.581354 1.145269 H -2.551329 -1.922007 0.683700 Water-30water-NPT-pos-1_02678 FINAL SINGLE POINT ENERGY -76.375537147374 Magnitude (Debye) : 1.84753 O -1.717375 -1.730834 1.117785 H -1.198253 -2.549898 1.109443 H -2.550571 -1.898639 0.670494 Water-30water-NPT-pos-1_02679 FINAL SINGLE POINT ENERGY -76.375558736220 Magnitude (Debye) : 1.84234 O -1.715920 -1.725055 1.122392 H -1.200491 -2.517814 1.073089 H -2.549955 -1.876664 0.657074 Water-30water-NPT-pos-1_02680 FINAL SINGLE POINT ENERGY -76.375134053861 Magnitude (Debye) : 1.84707 O -1.714709 -1.718708 1.126722 H -1.200776 -2.493874 1.036036 H -2.547053 -1.855696 0.644954 Water-30water-NPT-pos-1_02681 FINAL SINGLE POINT ENERGY -76.375441387267 Magnitude (Debye) : 1.86134 O -1.714092 -1.711505 1.130752 H -1.195171 -2.483303 0.997626 H -2.540462 -1.835419 0.635204 Water-30water-NPT-pos-1_02682 FINAL SINGLE POINT ENERGY -76.375926982065 Magnitude (Debye) : 1.88248 O -1.713980 -1.703610 1.134457 H -1.184682 -2.483690 0.957930 H -2.530506 -1.815689 0.627962 Water-30water-NPT-pos-1_02683 FINAL SINGLE POINT ENERGY -76.375466230029 Magnitude (Debye) : 1.90625 O -1.713930 -1.695522 1.137778 H -1.174140 -2.487073 0.918543 H -2.519164 -1.796481 0.622404 Water-30water-NPT-pos-1_02684 FINAL SINGLE POINT ENERGY -76.374496888426 Magnitude (Debye) : 1.92831 O -1.713434 -1.687751 1.140637 H -1.168555 -2.485359 0.881910 H -2.509253 -1.777758 0.617207 Water-30water-NPT-pos-1_02685 FINAL SINGLE POINT ENERGY -76.374197185524 Magnitude (Debye) : 1.94554 O -1.712158 -1.680633 1.142960 H -1.170785 -2.473614 0.850190 H -2.503133 -1.759347 0.611352 Water-30water-NPT-pos-1_02686 FINAL SINGLE POINT ENERGY -76.374882307342 Magnitude (Debye) : 1.95666 O -1.710059 -1.674278 1.144681 H -1.180903 -2.450891 0.824454 H -2.501539 -1.740896 0.604885 Water-30water-NPT-pos-1_02687 FINAL SINGLE POINT ENERGY -76.375633175597 Magnitude (Debye) : 1.96213 O -1.707401 -1.668562 1.145763 H -1.196209 -2.420245 0.804165 H -2.503330 -1.721949 0.599089 Water-30water-NPT-pos-1_02688 FINAL SINGLE POINT ENERGY -76.375432982191 Magnitude (Debye) : 1.96357 O -1.704673 -1.663142 1.146250 H -1.211585 -2.388305 0.786919 H -2.506318 -1.702097 0.595908 Water-30water-NPT-pos-1_02689 FINAL SINGLE POINT ENERGY -76.374801527021 Magnitude (Debye) : 1.96291 O -1.702418 -1.657560 1.146292 H -1.220911 -2.363315 0.768948 H -2.508497 -1.681103 0.597033 Water-30water-NPT-pos-1_02690 FINAL SINGLE POINT ENERGY -76.375068643936 Magnitude (Debye) : 1.96111 O -1.700957 -1.651507 1.146047 H -1.220192 -2.350631 0.747251 H -2.508984 -1.658948 0.603153 Water-30water-NPT-pos-1_02691 FINAL SINGLE POINT ENERGY -76.375753984172 Magnitude (Debye) : 1.95743 O -1.700181 -1.645078 1.145535 H -1.210432 -2.348647 0.722197 H -2.508386 -1.635804 0.613670 Water-30water-NPT-pos-1_02692 FINAL SINGLE POINT ENERGY -76.375543192561 Magnitude (Debye) : 1.94987 O -1.699629 -1.638691 1.144636 H -1.196702 -2.350317 0.697337 H -2.508577 -1.611959 0.626916 Water-30water-NPT-pos-1_02693 FINAL SINGLE POINT ENERGY -76.374713363073 Magnitude (Debye) : 1.93660 O -1.698779 -1.632788 1.143220 H -1.184718 -2.348170 0.676781 H -2.511816 -1.587744 0.640886 Water-30water-NPT-pos-1_02694 FINAL SINGLE POINT ENERGY -76.374416780590 Magnitude (Debye) : 1.91695 O -1.697293 -1.627647 1.141218 H -1.178466 -2.337527 0.663139 H -2.519422 -1.563538 0.654197 Water-30water-NPT-pos-1_02695 FINAL SINGLE POINT ENERGY -76.374986702376 Magnitude (Debye) : 1.89191 O -1.695135 -1.623317 1.138634 H -1.179392 -2.317413 0.656760 H -2.530740 -1.539870 0.666700 Water-30water-NPT-pos-1_02696 FINAL SINGLE POINT ENERGY -76.375544710890 Magnitude (Debye) : 1.86424 O -1.692580 -1.619616 1.135565 H -1.186196 -2.290590 0.655522 H -2.543258 -1.517490 0.679296 Water-30water-NPT-pos-1_02697 FINAL SINGLE POINT ENERGY -76.375143402621 Magnitude (Debye) : 1.83788 O -1.690118 -1.616151 1.132245 H -1.194968 -2.263164 0.654922 H -2.553802 -1.497288 0.693148 Water-30water-NPT-pos-1_02698 FINAL SINGLE POINT ENERGY -76.374356264389 Magnitude (Debye) : 1.81651 O -1.688281 -1.612437 1.129018 H -1.200410 -2.242785 0.649151 H -2.560007 -1.480059 0.708890 Water-30water-NPT-pos-1_02699 FINAL SINGLE POINT ENERGY -76.374517262152 Magnitude (Debye) : 1.80251 O -1.687354 -1.608163 1.126171 H -1.199044 -2.234421 0.634121 H -2.561360 -1.466266 0.726166 Water-30water-NPT-pos-1_02700 FINAL SINGLE POINT ENERGY -76.375005765921 Magnitude (Debye) : 1.79671 O -1.687148 -1.603428 1.123738 H -1.192326 -2.236483 0.610612 H -2.559542 -1.455929 0.743601 Water-30water-NPT-pos-1_02701 FINAL SINGLE POINT ENERGY -76.374504912644 Magnitude (Debye) : 1.79835 O -1.687111 -1.598661 1.121522 H -1.185609 -2.242279 0.583587 H -2.557896 -1.448660 0.759226 Water-30water-NPT-pos-1_02702 FINAL SINGLE POINT ENERGY -76.373531946003 Magnitude (Debye) : 1.80518 O -1.686667 -1.594317 1.119275 H -1.184394 -2.244792 0.558650 H -2.559903 -1.443909 0.771295 Water-30water-NPT-pos-1_02703 FINAL SINGLE POINT ENERGY -76.373374922726 Magnitude (Debye) : 1.81503 O -1.685516 -1.590689 1.116808 H -1.191949 -2.239698 0.539540 H -2.567176 -1.441323 0.779137 Water-30water-NPT-pos-1_02704 FINAL SINGLE POINT ENERGY -76.374229420682 Magnitude (Debye) : 1.82705 O -1.683741 -1.587844 1.114022 H -1.208707 -2.226163 0.527286 H -2.578380 -1.440951 0.783467 Water-30water-NPT-pos-1_02705 FINAL SINGLE POINT ENERGY -76.375105808684 Magnitude (Debye) : 1.84161 O -1.681746 -1.585639 1.110949 H -1.232389 -2.206794 0.520006 H -2.590036 -1.443090 0.785941 Water-30water-NPT-pos-1_02706 FINAL SINGLE POINT ENERGY -76.375157500763 Magnitude (Debye) : 1.85928 O -1.680097 -1.583763 1.107782 H -1.258495 -2.187154 0.513073 H -2.598450 -1.447928 0.788359 Water-30water-NPT-pos-1_02707 FINAL SINGLE POINT ENERGY -76.374957500130 Magnitude (Debye) : 1.88025 O -1.679313 -1.581859 1.104830 H -1.281785 -2.173975 0.500528 H -2.601403 -1.455275 0.792028 Water-30water-NPT-pos-1_02708 FINAL SINGLE POINT ENERGY -76.375499149364 Magnitude (Debye) : 1.90408 O -1.679620 -1.579751 1.102304 H -1.299006 -2.171373 0.478672 H -2.599052 -1.464493 0.797435 Water-30water-NPT-pos-1_02709 FINAL SINGLE POINT ENERGY -76.376001339261 Magnitude (Debye) : 1.92933 O -1.680818 -1.577617 1.100107 H -1.310783 -2.177759 0.449424 H -2.594019 -1.474587 0.804199 Water-30water-NPT-pos-1_02710 FINAL SINGLE POINT ENERGY -76.375390942039 Magnitude (Debye) : 1.95320 O -1.682412 -1.575887 1.097888 H -1.320315 -2.187338 0.419180 H -2.590565 -1.484411 0.811353 Water-30water-NPT-pos-1_02711 FINAL SINGLE POINT ENERGY -76.374315222385 Magnitude (Debye) : 1.97237 O -1.683913 -1.574978 1.095269 H -1.330752 -2.194142 0.394707 H -2.592747 -1.492951 0.817963 Water-30water-NPT-pos-1_02712 FINAL SINGLE POINT ENERGY -76.373981496988 Magnitude (Debye) : 1.98431 O -1.685084 -1.575152 1.091980 H -1.343819 -2.194539 0.380343 H -2.602162 -1.499550 0.823818 Water-30water-NPT-pos-1_02713 FINAL SINGLE POINT ENERGY -76.374537623031 Magnitude (Debye) : 1.98789 O -1.686028 -1.576468 1.087913 H -1.359609 -2.187925 0.377080 H -2.616914 -1.503958 0.829671 Water-30water-NPT-pos-1_02714 FINAL SINGLE POINT ENERGY -76.375092187215 Magnitude (Debye) : 1.98346 O -1.687115 -1.578794 1.083152 H -1.376709 -2.176749 0.382410 H -2.632726 -1.506208 0.836781 Water-30water-NPT-pos-1_02715 FINAL SINGLE POINT ENERGY -76.374918330744 Magnitude (Debye) : 1.97263 O -1.688815 -1.581829 1.078002 H -1.392462 -2.166176 0.390595 H -2.645133 -1.506461 0.846226 Water-30water-NPT-pos-1_02716 FINAL SINGLE POINT ENERGY -76.374605856182 Magnitude (Debye) : 1.95782 O -1.691524 -1.585189 1.072908 H -1.403775 -2.162615 0.394306 H -2.651264 -1.504889 0.858422 Water-30water-NPT-pos-1_02717 FINAL SINGLE POINT ENERGY -76.375208302996 Magnitude (Debye) : 1.94130 O -1.695384 -1.588606 1.068223 H -1.408859 -2.170337 0.388540 H -2.650777 -1.501618 0.872935 Water-30water-NPT-pos-1_02718 FINAL SINGLE POINT ENERGY -76.375999198104 Magnitude (Debye) : 1.92449 O -1.700163 -1.592135 1.063956 H -1.408802 -2.188242 0.374385 H -2.646070 -1.496675 0.888550 Water-30water-NPT-pos-1_02719 FINAL SINGLE POINT ENERGY -76.375642566505 Magnitude (Debye) : 1.90778 O -1.705323 -1.596087 1.059820 H -1.407052 -2.210696 0.357948 H -2.641656 -1.489961 0.903568 Water-30water-NPT-pos-1_02720 FINAL SINGLE POINT ENERGY -76.374574319588 Magnitude (Debye) : 1.89091 O -1.710271 -1.600807 1.055481 H -1.407426 -2.231351 0.345927 H -2.642309 -1.481334 0.916319 Water-30water-NPT-pos-1_02721 FINAL SINGLE POINT ENERGY -76.374121046852 Magnitude (Debye) : 1.87370 O -1.714650 -1.606496 1.050726 H -1.412661 -2.245932 0.342528 H -2.650332 -1.470868 0.925700 Water-30water-NPT-pos-1_02722 FINAL SINGLE POINT ENERGY -76.374534123018 Magnitude (Debye) : 1.85691 O -1.718482 -1.613150 1.045515 H -1.423870 -2.253213 0.348553 H -2.663898 -1.459141 0.931352 Water-30water-NPT-pos-1_02723 FINAL SINGLE POINT ENERGY -76.374925919308 Magnitude (Debye) : 1.84243 O -1.722110 -1.620549 1.040002 H -1.440467 -2.255219 0.361363 H -2.678157 -1.447213 0.933431 Water-30water-NPT-pos-1_02724 FINAL SINGLE POINT ENERGY -76.374600741021 Magnitude (Debye) : 1.83250 O -1.726009 -1.628291 1.034522 H -1.460351 -2.256988 0.375284 H -2.687956 -1.436276 0.932270 Water-30water-NPT-pos-1_02725 FINAL SINGLE POINT ENERGY -76.374200363066 Magnitude (Debye) : 1.82869 O -1.730582 -1.635895 1.029503 H -1.480708 -2.265119 0.383261 H -2.690052 -1.427229 0.928164 Water-30water-NPT-pos-1_02726 FINAL SINGLE POINT ENERGY -76.374788390628 Magnitude (Debye) : 1.83191 O -1.735980 -1.643041 1.025230 H -1.499657 -2.284144 0.380612 H -2.684183 -1.420386 0.921257 Water-30water-NPT-pos-1_02727 FINAL SINGLE POINT ENERGY -76.375598113476 Magnitude (Debye) : 1.84245 O -1.742000 -1.649808 1.021636 H -1.517568 -2.312868 0.368499 H -2.673235 -1.415319 0.911459 Water-30water-NPT-pos-1_02728 FINAL SINGLE POINT ENERGY -76.375276614585 Magnitude (Debye) : 1.85936 O -1.748170 -1.656612 1.018361 H -1.536376 -2.345096 0.352848 H -2.662475 -1.410887 0.898437 Water-30water-NPT-pos-1_02729 FINAL SINGLE POINT ENERGY -76.374302604463 Magnitude (Debye) : 1.88012 O -1.753988 -1.663932 1.015007 H -1.557880 -2.373714 0.340184 H -2.657423 -1.405654 0.881795 Water-30water-NPT-pos-1_02730 FINAL SINGLE POINT ENERGY -76.374028018008 Magnitude (Debye) : 1.90190 O -1.759193 -1.672067 1.011294 H -1.582804 -2.393797 0.334802 H -2.660763 -1.398731 0.861496 Water-30water-NPT-pos-1_02731 FINAL SINGLE POINT ENERGY -76.374632971117 Magnitude (Debye) : 1.92268 O -1.763900 -1.681045 1.007095 H -1.610716 -2.403750 0.337948 H -2.670585 -1.390471 0.838304 Water-30water-NPT-pos-1_02732 FINAL SINGLE POINT ENERGY -76.375152262209 Magnitude (Debye) : 1.94132 O -1.768508 -1.690627 1.002442 H -1.640271 -2.405534 0.347809 H -2.681748 -1.382276 0.813813 Water-30water-NPT-pos-1_02733 FINAL SINGLE POINT ENERGY -76.374842296552 Magnitude (Debye) : 1.95720 O -1.773481 -1.700370 0.997522 H -1.669542 -2.404481 0.359766 H -2.688867 -1.375755 0.790008 Water-30water-NPT-pos-1_02734 FINAL SINGLE POINT ENERGY -76.374210524970 Magnitude (Debye) : 1.97021 O -1.779168 -1.709751 0.992639 H -1.696564 -2.407971 0.367613 H -2.688537 -1.371965 0.768684 Water-30water-NPT-pos-1_02735 FINAL SINGLE POINT ENERGY -76.374441922173 Magnitude (Debye) : 1.98070 O -1.785691 -1.718406 0.988041 H -1.720028 -2.421884 0.366615 H -2.680254 -1.370977 0.750945 Water-30water-NPT-pos-1_02736 FINAL SINGLE POINT ENERGY -76.375193094720 Magnitude (Debye) : 1.98890 O -1.792900 -1.726391 0.983721 H -1.739669 -2.446473 0.356946 H -2.666532 -1.371740 0.736892 Water-30water-NPT-pos-1_02737 FINAL SINGLE POINT ENERGY -76.375049212050 Magnitude (Debye) : 1.99431 O -1.800433 -1.734173 0.979431 H -1.755949 -2.476238 0.343513 H -2.652340 -1.372209 0.725579 Water-30water-NPT-pos-1_02738 FINAL SINGLE POINT ENERGY -76.374101340857 Magnitude (Debye) : 1.99587 O -1.807845 -1.742343 0.974876 H -1.769534 -2.503868 0.332412 H -2.643448 -1.369963 0.715433 Water-30water-NPT-pos-1_02739 FINAL SINGLE POINT ENERGY -76.373694891411 Magnitude (Debye) : 1.99247 O -1.814814 -1.751314 0.969849 H -1.781012 -2.523757 0.328023 H -2.643571 -1.363448 0.705209 Water-30water-NPT-pos-1_02740 FINAL SINGLE POINT ENERGY -76.374298926104 Magnitude (Debye) : 1.98350 O -1.821308 -1.761166 0.964250 H -1.790838 -2.533501 0.331958 H -2.652068 -1.353184 0.694909 Water-30water-NPT-pos-1_02741 FINAL SINGLE POINT ENERGY -76.375026082463 Magnitude (Debye) : 1.96929 O -1.827561 -1.771635 0.958096 H -1.799328 -2.534342 0.342877 H -2.664510 -1.341735 0.685777 Water-30water-NPT-pos-1_02742 FINAL SINGLE POINT ENERGY -76.374940460590 Magnitude (Debye) : 1.95126 O -1.833900 -1.782194 0.951573 H -1.806653 -2.531203 0.356593 H -2.675478 -1.332456 0.679444 Water-30water-NPT-pos-1_02743 FINAL SINGLE POINT ENERGY -76.374343730597 Magnitude (Debye) : 1.93171 O -1.840577 -1.792201 0.945019 H -1.812878 -2.531661 0.366959 H -2.681052 -1.328125 0.677057 Water-30water-NPT-pos-1_02744 FINAL SINGLE POINT ENERGY -76.374590704882 Magnitude (Debye) : 1.91315 O -1.847684 -1.801154 0.938782 H -1.818103 -2.542520 0.368555 H -2.679986 -1.330115 0.678818 Water-30water-NPT-pos-1_02745 FINAL SINGLE POINT ENERGY -76.375656333474 Magnitude (Debye) : 1.89790 O -1.855102 -1.809019 0.932995 H -1.822684 -2.564910 0.360351 H -2.674021 -1.338041 0.683838 Water-30water-NPT-pos-1_02746 FINAL SINGLE POINT ENERGY -76.375857268452 Magnitude (Debye) : 1.88767 O -1.862508 -1.816287 0.927517 H -1.827310 -2.593122 0.346369 H -2.667633 -1.349796 0.690289 Water-30water-NPT-pos-1_02747 FINAL SINGLE POINT ENERGY -76.374890389569 Magnitude (Debye) : 1.88280 O -1.869460 -1.823671 0.922112 H -1.832795 -2.618774 0.332443 H -2.666780 -1.362245 0.695941 Water-30water-NPT-pos-1_02748 FINAL SINGLE POINT ENERGY -76.374242803788 Magnitude (Debye) : 1.88237 O -1.875598 -1.831716 0.916591 H -1.839794 -2.635272 0.323026 H -2.676114 -1.372894 0.699132 Water-30water-NPT-pos-1_02749 FINAL SINGLE POINT ENERGY -76.374690453174 Magnitude (Debye) : 1.88542 O -1.880851 -1.840579 0.910844 H -1.848628 -2.639783 0.319933 H -2.695944 -1.381689 0.699645 Water-30water-NPT-pos-1_02750 FINAL SINGLE POINT ENERGY -76.375301128146 Magnitude (Debye) : 1.89167 O -1.885482 -1.850001 0.904865 H -1.859238 -2.633699 0.322130 H -2.721920 -1.391115 0.698674 Water-30water-NPT-pos-1_02751 FINAL SINGLE POINT ENERGY -76.374984526333 Magnitude (Debye) : 1.90118 O -1.889913 -1.859434 0.898793 H -1.871198 -2.622483 0.325833 H -2.747789 -1.404454 0.697964 Water-30water-NPT-pos-1_02752 FINAL SINGLE POINT ENERGY -76.374126610007 Magnitude (Debye) : 1.91379 O -1.894526 -1.868228 0.892905 H -1.883855 -2.614351 0.325342 H -2.768385 -1.424011 0.699000 Water-30water-NPT-pos-1_02753 FINAL SINGLE POINT ENERGY -76.374230441065 Magnitude (Debye) : 1.92918 O -1.899543 -1.875914 0.887466 H -1.896545 -2.616469 0.315692 H -2.781219 -1.450312 0.702616 Water-30water-NPT-pos-1_02754 FINAL SINGLE POINT ENERGY -76.375289403909 Magnitude (Debye) : 1.94682 O -1.904972 -1.882516 0.882501 H -1.908713 -2.629986 0.296329 H -2.787004 -1.482047 0.708891 Water-30water-NPT-pos-1_02755 FINAL SINGLE POINT ENERGY -76.375559042299 Magnitude (Debye) : 1.96542 O -1.910615 -1.888566 0.877750 H -1.919829 -2.649312 0.271771 H -2.789548 -1.516411 0.717229 Water-30water-NPT-pos-1_02756 FINAL SINGLE POINT ENERGY -76.374599304606 Magnitude (Debye) : 1.98270 O -1.916126 -1.894775 0.872858 H -1.929320 -2.666545 0.248340 H -2.794689 -1.549909 0.726685 Water-30water-NPT-pos-1_02757 FINAL SINGLE POINT ENERGY -76.373809346343 Magnitude (Debye) : 1.99611 O -1.921179 -1.901680 0.867544 H -1.936608 -2.675670 0.230930 H -2.807661 -1.579656 0.736516 Water-30water-NPT-pos-1_02758 FINAL SINGLE POINT ENERGY -76.374097216876 Magnitude (Debye) : 2.00364 O -1.925684 -1.909474 0.861664 H -1.941215 -2.674222 0.221657 H -2.829704 -1.604633 0.746664 Water-30water-NPT-pos-1_02759 FINAL SINGLE POINT ENERGY -76.374681647558 Magnitude (Debye) : 2.00420 O -1.929877 -1.917992 0.855240 H -1.942849 -2.663582 0.219522 H -2.856933 -1.625781 0.757684 Water-30water-NPT-pos-1_02760 FINAL SINGLE POINT ENERGY -76.374411607488 Magnitude (Debye) : 1.99779 O -1.934167 -1.926797 0.848493 H -1.941400 -2.648794 0.220434 H -2.882728 -1.644906 0.770163 Water-30water-NPT-pos-1_02761 FINAL SINGLE POINT ENERGY -76.373579197885 Magnitude (Debye) : 1.98546 O -1.938937 -1.935323 0.841813 H -1.936878 -2.637368 0.218018 H -2.901100 -1.663574 0.784272 Water-30water-NPT-pos-1_02762 FINAL SINGLE POINT ENERGY -76.373760421170 Magnitude (Debye) : 1.96872 O -1.944409 -1.943117 0.835593 H -1.929333 -2.635884 0.206400 H -2.908780 -1.682617 0.799665 Water-30water-NPT-pos-1_02763 FINAL SINGLE POINT ENERGY -76.375119270398 Magnitude (Debye) : 1.94897 O -1.950576 -1.950134 0.829951 H -1.918963 -2.645373 0.184367 H -2.906020 -1.702037 0.815594 Water-30water-NPT-pos-1_02764 FINAL SINGLE POINT ENERGY -76.375786427683 Magnitude (Debye) : 1.92732 O -1.957164 -1.956773 0.824649 H -1.906423 -2.660437 0.156507 H -2.896725 -1.721046 0.831116 Water-30water-NPT-pos-1_02765 FINAL SINGLE POINT ENERGY -76.374951115497 Magnitude (Debye) : 1.90465 O -1.963658 -1.963605 0.819286 H -1.892899 -2.673337 0.129787 H -2.887722 -1.738280 0.845368 Water-30water-NPT-pos-1_02766 FINAL SINGLE POINT ENERGY -76.373995616605 Magnitude (Debye) : 1.88144 O -1.969485 -1.971068 0.813527 H -1.879794 -2.678104 0.109797 H -2.886264 -1.752413 0.857756 Water-30water-NPT-pos-1_02767 FINAL SINGLE POINT ENERGY -76.374249908363 Magnitude (Debye) : 1.85815 O -1.974315 -1.979315 0.807227 H -1.868329 -2.672226 0.099068 H -2.895858 -1.763098 0.867829 Water-30water-NPT-pos-1_02768 FINAL SINGLE POINT ENERGY -76.375008270367 Magnitude (Debye) : 1.83625 O -1.978260 -1.988177 0.800479 H -1.859209 -2.656958 0.096584 H -2.913740 -1.771464 0.874918 Water-30water-NPT-pos-1_02769 FINAL SINGLE POINT ENERGY -76.374765734942 Magnitude (Debye) : 1.81808 O -1.981768 -1.997222 0.793632 H -1.852344 -2.637124 0.097706 H -2.932943 -1.779532 0.878078 Water-30water-NPT-pos-1_02770 FINAL SINGLE POINT ENERGY -76.373659207985 Magnitude (Debye) : 1.80559 O -1.985356 -2.005887 0.787206 H -1.846771 -2.619955 0.095029 H -2.946555 -1.789179 0.876429 Water-30water-NPT-pos-1_02771 FINAL SINGLE POINT ENERGY -76.373503466860 Magnitude (Debye) : 1.79977 O -1.989379 -2.013728 0.781667 H -1.841200 -2.611799 0.081672 H -2.950630 -1.801458 0.869510 Water-30water-NPT-pos-1_02772 FINAL SINGLE POINT ENERGY -76.374597042057 Magnitude (Debye) : 1.80157 O -1.993879 -2.020694 0.777090 H -1.835204 -2.613765 0.056324 H -2.945323 -1.816370 0.857412 Water-30water-NPT-pos-1_02773 FINAL SINGLE POINT ENERGY -76.375009651798 Magnitude (Debye) : 1.81175 O -1.998537 -2.027161 0.773083 H -1.829722 -2.621126 0.024586 H -2.934951 -1.832893 0.840727 Water-30water-NPT-pos-1_02774 FINAL SINGLE POINT ENERGY -76.374124633511 Magnitude (Debye) : 1.82912 O -2.002790 -2.033649 0.769065 H -1.826218 -2.627315 -0.005268 H -2.926842 -1.849279 0.820345 Water-30water-NPT-pos-1_02775 FINAL SINGLE POINT ENERGY -76.373545781974 Magnitude (Debye) : 1.85053 O -2.006109 -2.040550 0.764570 H -1.825657 -2.627531 -0.026737 H -2.928066 -1.863792 0.797079 Water-30water-NPT-pos-1_02776 FINAL SINGLE POINT ENERGY -76.374371206629 Magnitude (Debye) : 1.87283 O -2.008328 -2.047999 0.759385 H -1.828076 -2.619976 -0.036947 H -2.940773 -1.875645 0.771427 Water-30water-NPT-pos-1_02777 FINAL SINGLE POINT ENERGY -76.375508921762 Magnitude (Debye) : 1.89399 O -2.009781 -2.055868 0.753566 H -1.832512 -2.605917 -0.037048 H -2.960392 -1.885288 0.743802 Water-30water-NPT-pos-1_02778 FINAL SINGLE POINT ENERGY -76.375489082606 Magnitude (Debye) : 1.91266 O -2.011100 -2.063829 0.747405 H -1.837041 -2.589404 -0.032169 H -2.978889 -1.893757 0.714953 Water-30water-NPT-pos-1_02779 FINAL SINGLE POINT ENERGY -76.374595542391 Magnitude (Debye) : 1.92795 O -2.012907 -2.071463 0.741359 H -1.839041 -2.576282 -0.030326 H -2.989282 -1.901879 0.686020 Water-30water-NPT-pos-1_02780 FINAL SINGLE POINT ENERGY -76.374554635824 Magnitude (Debye) : 1.93971 O -2.015590 -2.078449 0.735831 H -1.836056 -2.571605 -0.038774 H -2.988188 -1.909899 0.658229 Water-30water-NPT-pos-1_02781 FINAL SINGLE POINT ENERGY -76.375542440378 Magnitude (Debye) : 1.94840 O -2.019167 -2.084767 0.730863 H -1.827116 -2.576280 -0.058739 H -2.976567 -1.917397 0.632475 Water-30water-NPT-pos-1_02782 FINAL SINGLE POINT ENERGY -76.375703497532 Magnitude (Debye) : 1.95416 O -2.023262 -2.090725 0.726075 H -1.813237 -2.586577 -0.084212 H -2.959521 -1.923326 0.608970 Water-30water-NPT-pos-1_02783 FINAL SINGLE POINT ENERGY -76.374521888367 Magnitude (Debye) : 1.95626 O -2.027236 -2.096749 0.720964 H -1.796566 -2.597145 -0.106490 H -2.944939 -1.926199 0.587105 Water-30water-NPT-pos-1_02784 FINAL SINGLE POINT ENERGY -76.373681064906 Magnitude (Debye) : 1.95329 O -2.030480 -2.103171 0.715179 H -1.779234 -2.603840 -0.118859 H -2.940024 -1.924644 0.565806 Water-30water-NPT-pos-1_02785 FINAL SINGLE POINT ENERGY -76.374314242635 Magnitude (Debye) : 1.94390 O -2.032759 -2.110113 0.708584 H -1.762716 -2.604759 -0.118435 H -2.946638 -1.918286 0.544376 Water-30water-NPT-pos-1_02786 FINAL SINGLE POINT ENERGY -76.375404666099 Magnitude (Debye) : 1.92755 O -2.034334 -2.117454 0.701246 H -1.747469 -2.600385 -0.106435 H -2.959835 -1.908220 0.523084 Water-30water-NPT-pos-1_02787 FINAL SINGLE POINT ENERGY -76.375520290271 Magnitude (Debye) : 1.90511 O -2.035770 -2.124879 0.693444 H -1.732626 -2.593521 -0.087999 H -2.971423 -1.896506 0.502850 Water-30water-NPT-pos-1_02788 FINAL SINGLE POINT ENERGY -76.374753303594 Magnitude (Debye) : 1.87866 O -2.037644 -2.131969 0.685653 H -1.715964 -2.588725 -0.071179 H -2.974510 -1.885216 0.484484 Water-30water-NPT-pos-1_02789 FINAL SINGLE POINT ENERGY -76.374583101834 Magnitude (Debye) : 1.85119 O -2.040325 -2.138371 0.678363 H -1.694906 -2.590395 -0.063675 H -2.965942 -1.875694 0.468141 Water-30water-NPT-pos-1_02790 FINAL SINGLE POINT ENERGY -76.375277512046 Magnitude (Debye) : 1.82653 O -2.043784 -2.144005 0.671784 H -1.668822 -2.599736 -0.067867 H -2.947042 -1.868121 0.453011 Water-30water-NPT-pos-1_02791 FINAL SINGLE POINT ENERGY -76.375089015439 Magnitude (Debye) : 1.80872 O -2.047506 -2.149151 0.665753 H -1.640446 -2.613673 -0.079221 H -2.923393 -1.861281 0.437203 Water-30water-NPT-pos-1_02792 FINAL SINGLE POINT ENERGY -76.373630598272 Magnitude (Debye) : 1.79973 O -2.050691 -2.154271 0.659968 H -1.614445 -2.627208 -0.090275 H -2.903097 -1.852809 0.418007 Water-30water-NPT-pos-1_02793 FINAL SINGLE POINT ENERGY -76.372777093384 Magnitude (Debye) : 1.79848 O -2.052667 -2.159756 0.654209 H -1.594973 -2.636245 -0.095138 H -2.892516 -1.840459 0.392920 Water-30water-NPT-pos-1_02794 FINAL SINGLE POINT ENERGY -76.373430754187 Magnitude (Debye) : 1.80299 O -2.053291 -2.165721 0.648362 H -1.584235 -2.638839 -0.091336 H -2.891527 -1.824014 0.361198 Water-30water-NPT-pos-1_02795 FINAL SINGLE POINT ENERGY -76.374351078317 Magnitude (Debye) : 1.81229 O -2.052981 -2.171966 0.642397 H -1.581926 -2.635457 -0.080047 H -2.893557 -1.805828 0.324442 Water-30water-NPT-pos-1_02796 FINAL SINGLE POINT ENERGY -76.374379955791 Magnitude (Debye) : 1.82601 O -2.052438 -2.178083 0.636420 H -1.585083 -2.628943 -0.065858 H -2.890384 -1.789315 0.285564 Water-30water-NPT-pos-1_02797 FINAL SINGLE POINT ENERGY -76.373904701554 Magnitude (Debye) : 1.84370 O -2.052346 -2.183603 0.630696 H -1.588621 -2.623957 -0.055744 H -2.876318 -1.777169 0.247358 Water-30water-NPT-pos-1_02798 FINAL SINGLE POINT ENERGY -76.374354560843 Magnitude (Debye) : 1.86553 O -2.053149 -2.188179 0.625518 H -1.587431 -2.625047 -0.056041 H -2.849749 -1.770418 0.211564 Water-30water-NPT-pos-1_02799 FINAL SINGLE POINT ENERGY -76.375673933024 Magnitude (Debye) : 1.89258 O -2.054837 -2.191786 0.620957 H -1.579664 -2.633736 -0.067976 H -2.813159 -1.768111 0.178322 Water-30water-NPT-pos-1_02800 FINAL SINGLE POINT ENERGY -76.375960108531 Magnitude (Debye) : 1.92505 O -2.056923 -2.194773 0.616794 H -1.567899 -2.647616 -0.086387 H -2.772289 -1.767409 0.145923 Water-30water-NPT-pos-1_02801 FINAL SINGLE POINT ENERGY -76.374783081787 Magnitude (Debye) : 1.96050 O -2.058710 -2.197658 0.612728 H -1.556719 -2.662649 -0.103475 H -2.734062 -1.764409 0.111330 Water-30water-NPT-pos-1_02802 FINAL SINGLE POINT ENERGY -76.373699185090 Magnitude (Debye) : 1.99458 O -2.059683 -2.200838 0.608506 H -1.549868 -2.675686 -0.112920 H -2.703161 -1.756097 0.072147 Water-30water-NPT-pos-1_02803 FINAL SINGLE POINT ENERGY -76.373477024392 Magnitude (Debye) : 2.02273 O -2.059745 -2.204396 0.603878 H -1.548989 -2.685443 -0.111557 H -2.679450 -1.742386 0.029091 Water-30water-NPT-pos-1_02804 FINAL SINGLE POINT ENERGY -76.373436532824 Magnitude (Debye) : 2.04129 O -2.059174 -2.208102 0.598595 H -1.553424 -2.692583 -0.099517 H -2.659035 -1.726089 -0.013757 Water-30water-NPT-pos-1_02805 FINAL SINGLE POINT ENERGY -76.372987431976 Magnitude (Debye) : 2.04816 O -2.058419 -2.211545 0.592532 H -1.560366 -2.699637 -0.079935 H -2.637522 -1.710975 -0.051218 Water-30water-NPT-pos-1_02806 FINAL SINGLE POINT ENERGY -76.372464633643 Magnitude (Debye) : 2.04352 O -2.057933 -2.214271 0.585784 H -1.565426 -2.710666 -0.058181 H -2.612172 -1.700000 -0.079309 Water-30water-NPT-pos-1_02807 FINAL SINGLE POINT ENERGY -76.372909608619 Magnitude (Debye) : 2.02954 O -2.058038 -2.215921 0.578599 H -1.564257 -2.729917 -0.039701 H -2.582428 -1.694501 -0.096386 Water-30water-NPT-pos-1_02808 FINAL SINGLE POINT ENERGY -76.374426953264 Magnitude (Debye) : 2.00957 O -2.058765 -2.216422 0.571198 H -1.555203 -2.759176 -0.026748 H -2.549741 -1.693889 -0.103595 Water-30water-NPT-pos-1_02809 FINAL SINGLE POINT ENERGY -76.375337437117 Magnitude (Debye) : 1.98695 O -2.059776 -2.216111 0.563695 H -1.540805 -2.795902 -0.016984 H -2.517221 -1.695558 -0.105014 Water-30water-NPT-pos-1_02810 FINAL SINGLE POINT ENERGY -76.374646352926 Magnitude (Debye) : 1.96413 O -2.060504 -2.215619 0.556205 H -1.526234 -2.834434 -0.005861 H -2.488892 -1.695338 -0.107009 Water-30water-NPT-pos-1_02811 FINAL SINGLE POINT ENERGY -76.373682993470 Magnitude (Debye) : 1.94179 O -2.060431 -2.215577 0.548892 H -1.516466 -2.868819 0.010208 H -2.468021 -1.689300 -0.115795 Water-30water-NPT-pos-1_02812 FINAL SINGLE POINT ENERGY -76.373791333995 Magnitude (Debye) : 1.91904 O -2.059330 -2.216298 0.541820 H -1.514508 -2.894782 0.032526 H -2.455042 -1.676650 -0.133690 Water-30water-NPT-pos-1_02813 FINAL SINGLE POINT ENERGY -76.374415650371 Magnitude (Debye) : 1.89505 O -2.057323 -2.217651 0.534865 H -1.520833 -2.910562 0.060157 H -2.447195 -1.660878 -0.157681 Water-30water-NPT-pos-1_02814 FINAL SINGLE POINT ENERGY -76.374483887825 Magnitude (Debye) : 1.87028 O -2.054771 -2.219170 0.527852 H -1.533328 -2.917400 0.090325 H -2.440493 -1.647609 -0.182050 Water-30water-NPT-pos-1_02815 FINAL SINGLE POINT ENERGY -76.373803103715 Magnitude (Debye) : 1.84638 O -2.052137 -2.220232 0.520738 H -1.547572 -2.919788 0.118917 H -2.431762 -1.641718 -0.201778 Water-30water-NPT-pos-1_02816 FINAL SINGLE POINT ENERGY -76.373356759504 Magnitude (Debye) : 1.82572 O -2.049867 -2.220229 0.513653 H -1.557978 -2.924469 0.141492 H -2.419479 -1.645784 -0.214276 Water-30water-NPT-pos-1_02817 FINAL SINGLE POINT ENERGY -76.374168050958 Magnitude (Debye) : 1.81155 O -2.048211 -2.218825 0.506817 H -1.560468 -2.936869 0.155220 H -2.403887 -1.659618 -0.219962 Water-30water-NPT-pos-1_02818 FINAL SINGLE POINT ENERGY -76.375227391983 Magnitude (Debye) : 1.80785 O -2.047055 -2.216229 0.500439 H -1.555253 -2.956767 0.160573 H -2.386902 -1.680247 -0.222464 Water-30water-NPT-pos-1_02819 FINAL SINGLE POINT ENERGY -76.374952721129 Magnitude (Debye) : 1.81680 O -2.045964 -2.213153 0.494741 H -1.546421 -2.978322 0.160615 H -2.371699 -1.702563 -0.228167 Water-30water-NPT-pos-1_02820 FINAL SINGLE POINT ENERGY -76.374163236403 Magnitude (Debye) : 1.83644 O -2.044450 -2.210394 0.489945 H -1.538844 -2.994374 0.158769 H -2.361443 -1.721446 -0.243748 Water-30water-NPT-pos-1_02821 FINAL SINGLE POINT ENERGY -76.374341303825 Magnitude (Debye) : 1.86217 O -2.042240 -2.208398 0.486071 H -1.535762 -3.000048 0.157416 H -2.357336 -1.734969 -0.271608 Water-30water-NPT-pos-1_02822 FINAL SINGLE POINT ENERGY -76.374961656268 Magnitude (Debye) : 1.88956 O -2.039380 -2.207096 0.482799 H -1.537956 -2.994053 0.157621 H -2.357843 -1.745517 -0.307382 Water-30water-NPT-pos-1_02823 FINAL SINGLE POINT ENERGY -76.374870057131 Magnitude (Debye) : 1.91511 O -2.036146 -2.206059 0.479644 H -1.543734 -2.978832 0.159205 H -2.360120 -1.757308 -0.342805 Water-30water-NPT-pos-1_02824 FINAL SINGLE POINT ENERGY -76.374047247192 Magnitude (Debye) : 1.93636 O -2.032918 -2.204708 0.476232 H -1.549277 -2.960198 0.160859 H -2.361820 -1.773538 -0.370235 Water-30water-NPT-pos-1_02825 FINAL SINGLE POINT ENERGY -76.373589592737 Magnitude (Debye) : 1.95221 O -2.030069 -2.202501 0.472421 H -1.549735 -2.945674 0.160646 H -2.361876 -1.795276 -0.385101 Water-30water-NPT-pos-1_02826 FINAL SINGLE POINT ENERGY -76.374437866616 Magnitude (Debye) : 1.96314 O -2.027805 -2.199163 0.468261 H -1.541584 -2.940745 0.157366 H -2.360640 -1.821507 -0.386682 Water-30water-NPT-pos-1_02827 FINAL SINGLE POINT ENERGY -76.375546770934 Magnitude (Debye) : 1.97042 O -2.026011 -2.194906 0.463924 H -1.525053 -2.945115 0.151971 H -2.359915 -1.849487 -0.378367 Water-30water-NPT-pos-1_02828 FINAL SINGLE POINT ENERGY -76.375235379136 Magnitude (Debye) : 1.97482 O -2.024266 -2.190355 0.459702 H -1.503928 -2.953183 0.147262 H -2.362856 -1.875343 -0.367333 Water-30water-NPT-pos-1_02829 FINAL SINGLE POINT ENERGY -76.374184559113 Magnitude (Debye) : 1.97590 O -2.022050 -2.186211 0.455971 H -1.483005 -2.958050 0.146159 H -2.373173 -1.895388 -0.362214 Water-30water-NPT-pos-1_02830 FINAL SINGLE POINT ENERGY -76.374217101301 Magnitude (Debye) : 1.97211 O -2.019005 -2.182907 0.452946 H -1.465862 -2.954784 0.150394 H -2.393090 -1.908094 -0.367929 Water-30water-NPT-pos-1_02831 FINAL SINGLE POINT ENERGY -76.375027222451 Magnitude (Debye) : 1.96168 O -2.015115 -2.180466 0.450458 H -1.453891 -2.941670 0.160143 H -2.421413 -1.915070 -0.381707 Water-30water-NPT-pos-1_02832 FINAL SINGLE POINT ENERGY -76.375076209496 Magnitude (Debye) : 1.94365 O -2.010692 -2.178566 0.448098 H -1.445997 -2.920450 0.174114 H -2.454110 -1.919743 -0.395474 Water-30water-NPT-pos-1_02833 FINAL SINGLE POINT ENERGY -76.374023305869 Magnitude (Debye) : 1.91855 O -2.006240 -2.176690 0.445534 H -1.438668 -2.896038 0.189796 H -2.486601 -1.925387 -0.401305 Water-30water-NPT-pos-1_02834 FINAL SINGLE POINT ENERGY -76.373058079871 Magnitude (Debye) : 1.88804 O -2.002288 -2.174290 0.442667 H -1.426926 -2.875027 0.204116 H -2.515399 -1.934177 -0.394539 Water-30water-NPT-pos-1_02835 FINAL SINGLE POINT ENERGY -76.373512788799 Magnitude (Debye) : 1.85449 O -1.999188 -2.171013 0.439591 H -1.406976 -2.862228 0.214708 H -2.538732 -1.947039 -0.374427 Water-30water-NPT-pos-1_02836 FINAL SINGLE POINT ENERGY -76.374687600481 Magnitude (Debye) : 1.82120 O -1.996885 -2.166914 0.436517 H -1.379345 -2.857148 0.221032 H -2.556925 -1.963775 -0.343997 Water-30water-NPT-pos-1_02837 FINAL SINGLE POINT ENERGY -76.374669059198 Magnitude (Debye) : 1.79200 O -1.994892 -2.162420 0.433770 H -1.348995 -2.854438 0.224091 H -2.572772 -1.983287 -0.309631 Water-30water-NPT-pos-1_02838 FINAL SINGLE POINT ENERGY -76.373461093167 Magnitude (Debye) : 1.76952 O -1.992511 -2.158041 0.431772 H -1.322178 -2.847790 0.225180 H -2.591123 -2.004114 -0.279523 Water-30water-NPT-pos-1_02839 FINAL SINGLE POINT ENERGY -76.372889106029 Magnitude (Debye) : 1.75443 O -1.989176 -2.154100 0.430863 H -1.303415 -2.833130 0.225028 H -2.616356 -2.025423 -0.259989 Water-30water-NPT-pos-1_02840 FINAL SINGLE POINT ENERGY -76.373302688703 Magnitude (Debye) : 1.74726 O -1.984788 -2.150616 0.431063 H -1.294041 -2.809785 0.223539 H -2.648512 -2.047684 -0.251471 Water-30water-NPT-pos-1_02841 FINAL SINGLE POINT ENERGY -76.373087673221 Magnitude (Debye) : 1.74920 O -1.979794 -2.147333 0.432094 H -1.291797 -2.780512 0.219801 H -2.682471 -2.072063 -0.248857 Water-30water-NPT-pos-1_02842 FINAL SINGLE POINT ENERGY -76.371699970437 Magnitude (Debye) : 1.76022 O -1.974954 -2.143855 0.433632 H -1.291249 -2.750739 0.212189 H -2.711236 -2.099280 -0.245621 Water-30water-NPT-pos-1_02843 FINAL SINGLE POINT ENERGY -76.370795951005 Magnitude (Debye) : 1.77820 O -1.971013 -2.139811 0.435479 H -1.285905 -2.726383 0.198875 H -2.729258 -2.129127 -0.237003 Water-30water-NPT-pos-1_02844 FINAL SINGLE POINT ENERGY -76.371900759587 Magnitude (Debye) : 1.80070 O -1.968340 -2.135072 0.437544 H -1.272292 -2.710253 0.179052 H -2.733884 -2.160700 -0.220920 Water-30water-NPT-pos-1_02845 FINAL SINGLE POINT ENERGY -76.374012792235 Magnitude (Debye) : 1.82643 O -1.966736 -2.129854 0.439777 H -1.252753 -2.699995 0.154068 H -2.725832 -2.192841 -0.197952 Water-30water-NPT-pos-1_02846 FINAL SINGLE POINT ENERGY -76.375142902677 Magnitude (Debye) : 1.85419 O -1.965542 -2.124558 0.442178 H -1.233437 -2.690137 0.127059 H -2.709392 -2.224626 -0.171270 Water-30water-NPT-pos-1_02847 FINAL SINGLE POINT ENERGY -76.374894642811 Magnitude (Debye) : 1.88200 O -1.963932 -2.119526 0.444864 H -1.220069 -2.675598 0.101441 H -2.692001 -2.255844 -0.146196 Water-30water-NPT-pos-1_02848 FINAL SINGLE POINT ENERGY -76.374711600436 Magnitude (Debye) : 1.90791 O -1.961210 -2.114899 0.448014 H -1.215397 -2.653606 0.079686 H -2.681809 -2.287089 -0.128278 Water-30water-NPT-pos-1_02849 FINAL SINGLE POINT ENERGY -76.375477911151 Magnitude (Debye) : 1.93096 O -1.957147 -2.110642 0.451689 H -1.218528 -2.624111 0.062693 H -2.683001 -2.318826 -0.119724 Water-30water-NPT-pos-1_02850 FINAL SINGLE POINT ENERGY -76.375830047417 Magnitude (Debye) : 1.95052 O -1.952146 -2.106645 0.455729 H -1.225221 -2.589503 0.049502 H -2.692910 -2.350052 -0.117465 Water-30water-NPT-pos-1_02851 FINAL SINGLE POINT ENERGY -76.374771484024 Magnitude (Debye) : 1.96538 O -1.947015 -2.102780 0.459891 H -1.228990 -2.553701 0.037469 H -2.704619 -2.378277 -0.115527 Water-30water-NPT-pos-1_02852 FINAL SINGLE POINT ENERGY -76.373623924385 Magnitude (Debye) : 1.97386 O -1.942533 -2.098956 0.464003 H -1.223675 -2.520314 0.023460 H -2.711446 -2.400802 -0.108620 Water-30water-NPT-pos-1_02853 FINAL SINGLE POINT ENERGY -76.373813057809 Magnitude (Debye) : 1.97446 O -1.939070 -2.095195 0.467932 H -1.207083 -2.490431 0.006058 H -2.709378 -2.415843 -0.093862 Water-30water-NPT-pos-1_02854 FINAL SINGLE POINT ENERGY -76.374774238042 Magnitude (Debye) : 1.96650 O -1.936439 -2.091622 0.471522 H -1.182597 -2.462176 -0.013102 H -2.697791 -2.423078 -0.071122 Water-30water-NPT-pos-1_02855 FINAL SINGLE POINT ENERGY -76.375068897176 Magnitude (Debye) : 1.95054 O -1.934028 -2.088346 0.474675 H -1.156846 -2.432555 -0.030470 H -2.679739 -2.423924 -0.043049 Water-30water-NPT-pos-1_02856 FINAL SINGLE POINT ENERGY -76.374237384665 Magnitude (Debye) : 1.92855 O -1.931034 -2.085319 0.477464 H -1.136134 -2.399432 -0.042714 H -2.661871 -2.421616 -0.014827 Water-30water-NPT-pos-1_02857 FINAL SINGLE POINT ENERGY -76.373627389632 Magnitude (Debye) : 1.90335 O -1.926711 -2.082341 0.480127 H -1.124271 -2.362258 -0.048077 H -2.652535 -2.420383 0.007319 Water-30water-NPT-pos-1_02858 FINAL SINGLE POINT ENERGY -76.374584385373 Magnitude (Debye) : 1.87803 O -1.920726 -2.079194 0.482884 H -1.121826 -2.321978 -0.046862 H -2.656700 -2.423064 0.019560 Water-30water-NPT-pos-1_02859 FINAL SINGLE POINT ENERGY -76.375677905507 Magnitude (Debye) : 1.85576 O -1.913439 -2.075806 0.485775 H -1.126017 -2.280614 -0.041545 H -2.671396 -2.428841 0.023148 Water-30water-NPT-pos-1_02860 FINAL SINGLE POINT ENERGY -76.375069986505 Magnitude (Debye) : 1.83882 O -1.905744 -2.072238 0.488754 H -1.131248 -2.240650 -0.036485 H -2.687806 -2.434142 0.022758 Water-30water-NPT-pos-1_02861 FINAL SINGLE POINT ENERGY -76.373727549067 Magnitude (Debye) : 1.82763 O -1.898584 -2.068585 0.491825 H -1.131174 -2.204142 -0.036588 H -2.697084 -2.435362 0.022924 Water-30water-NPT-pos-1_02862 FINAL SINGLE POINT ENERGY -76.373565418940 Magnitude (Debye) : 1.82148 O -1.892492 -2.064928 0.494996 H -1.122489 -2.171889 -0.044729 H -2.693908 -2.430482 0.026167 Water-30water-NPT-pos-1_02863 FINAL SINGLE POINT ENERGY -76.374425892995 Magnitude (Debye) : 1.82038 O -1.887362 -2.061317 0.498177 H -1.107544 -2.143422 -0.059794 H -2.677473 -2.419459 0.032634 Water-30water-NPT-pos-1_02864 FINAL SINGLE POINT ENERGY -76.374719569647 Magnitude (Debye) : 1.82522 O -1.882558 -2.057717 0.501239 H -1.092608 -2.117820 -0.077583 H -2.651621 -2.404204 0.040105 Water-30water-NPT-pos-1_02865 FINAL SINGLE POINT ENERGY -76.373932940437 Magnitude (Debye) : 1.83635 O -1.877209 -2.053986 0.504161 H -1.083854 -2.094374 -0.093419 H -2.624283 -2.388284 0.044237 Water-30water-NPT-pos-1_02866 FINAL SINGLE POINT ENERGY -76.373601805145 Magnitude (Debye) : 1.85311 O -1.870539 -2.049938 0.507058 H -1.084671 -2.072715 -0.104080 H -2.604699 -2.375683 0.040012 Water-30water-NPT-pos-1_02867 FINAL SINGLE POINT ENERGY -76.374860374786 Magnitude (Debye) : 1.87475 O -1.862270 -2.045484 0.510023 H -1.094821 -2.052661 -0.108654 H -2.597722 -2.368297 0.025084 Water-30water-NPT-pos-1_02868 FINAL SINGLE POINT ENERGY -76.375960877785 Magnitude (Debye) : 1.90034 O -1.852834 -2.040738 0.512981 H -1.110589 -2.034052 -0.108783 H -2.600115 -2.364418 0.002317 Water-30water-NPT-pos-1_02869 FINAL SINGLE POINT ENERGY -76.375279451505 Magnitude (Debye) : 1.92754 O -1.843112 -2.035925 0.515790 H -1.125680 -2.016603 -0.108331 H -2.603891 -2.360336 -0.022008 Water-30water-NPT-pos-1_02870 FINAL SINGLE POINT ENERGY -76.373928867399 Magnitude (Debye) : 1.95298 O -1.833956 -2.031250 0.518371 H -1.133413 -1.999860 -0.111877 H -2.601880 -2.352828 -0.041819 Water-30water-NPT-pos-1_02871 FINAL SINGLE POINT ENERGY -76.373730432948 Magnitude (Debye) : 1.97368 O -1.825816 -2.026825 0.520656 H -1.130109 -1.983355 -0.121820 H -2.590349 -2.340274 -0.053251 Water-30water-NPT-pos-1_02872 FINAL SINGLE POINT ENERGY -76.374534926661 Magnitude (Debye) : 1.98764 O -1.818585 -2.022651 0.522481 H -1.117196 -1.966918 -0.136229 H -2.569376 -2.322741 -0.055179 Water-30water-NPT-pos-1_02873 FINAL SINGLE POINT ENERGY -76.374878616840 Magnitude (Debye) : 1.99383 O -1.811710 -2.018619 0.523662 H -1.099675 -1.950819 -0.149952 H -2.542720 -2.301802 -0.049365 Water-30water-NPT-pos-1_02874 FINAL SINGLE POINT ENERGY -76.374129862070 Magnitude (Debye) : 1.99226 O -1.804429 -2.014547 0.524183 H -1.082809 -1.935592 -0.157642 H -2.517397 -2.280229 -0.040391 Water-30water-NPT-pos-1_02875 FINAL SINGLE POINT ENERGY -76.373508197033 Magnitude (Debye) : 1.98392 O -1.796032 -2.010234 0.524242 H -1.069927 -1.921767 -0.155948 H -2.501704 -2.261125 -0.034304 Water-30water-NPT-pos-1_02876 FINAL SINGLE POINT ENERGY -76.374400159104 Magnitude (Debye) : 1.97027 O -1.786169 -2.005573 0.524082 H -1.061690 -1.909657 -0.144345 H -2.500703 -2.246260 -0.035102 Water-30water-NPT-pos-1_02877 FINAL SINGLE POINT ENERGY -76.375692475193 Magnitude (Debye) : 1.95255 O -1.775103 -2.000616 0.523793 H -1.056080 -1.899223 -0.125179 H -2.512151 -2.234834 -0.041535 Water-30water-NPT-pos-1_02878 FINAL SINGLE POINT ENERGY -76.375541965591 Magnitude (Debye) : 1.93151 O -1.763586 -1.995534 0.523364 H -1.048822 -1.890028 -0.103142 H -2.528020 -2.224339 -0.048391 Water-30water-NPT-pos-1_02879 FINAL SINGLE POINT ENERGY -76.374422414139 Magnitude (Debye) : 1.90750 O -1.752464 -1.990498 0.522839 H -1.034825 -1.881416 -0.083758 H -2.539593 -2.212368 -0.050436 Water-30water-NPT-pos-1_02880 FINAL SINGLE POINT ENERGY -76.374033473301 Magnitude (Debye) : 1.88073 O -1.742289 -1.985604 0.522301 H -1.011034 -1.872950 -0.070746 H -2.540931 -2.197570 -0.044790 Water-30water-NPT-pos-1_02881 FINAL SINGLE POINT ENERGY -76.374569873745 Magnitude (Debye) : 1.85225 O -1.733081 -1.980840 0.521763 H -0.979036 -1.864857 -0.063941 H -2.530069 -2.179786 -0.031486 Water-30water-NPT-pos-1_02882 FINAL SINGLE POINT ENERGY -76.374638341222 Magnitude (Debye) : 1.82458 O -1.724344 -1.976096 0.521217 H -0.944519 -1.857951 -0.060027 H -2.509380 -2.159940 -0.013443 Water-30water-NPT-pos-1_02883 FINAL SINGLE POINT ENERGY -76.373442778175 Magnitude (Debye) : 1.80082 O -1.715280 -1.971224 0.520776 H -0.914081 -1.853118 -0.055127 H -2.485478 -2.139803 0.003825 Water-30water-NPT-pos-1_02884 FINAL SINGLE POINT ENERGY -76.372252681978 Magnitude (Debye) : 1.78323 O -1.705077 -1.966091 0.520719 H -0.892420 -1.850859 -0.046750 H -2.467292 -2.121390 0.013613 Water-30water-NPT-pos-1_02885 FINAL SINGLE POINT ENERGY -76.372820425748 Magnitude (Debye) : 1.77318 O -1.693307 -1.960654 0.521318 H -0.881038 -1.851118 -0.034519 H -2.460794 -2.105811 0.011466 Water-30water-NPT-pos-1_02886 FINAL SINGLE POINT ENERGY -76.374118220078 Magnitude (Debye) : 1.77228 O -1.680262 -1.954995 0.522639 H -0.877930 -1.853294 -0.020226 H -2.463841 -2.092450 -0.001547 Water-30water-NPT-pos-1_02887 FINAL SINGLE POINT ENERGY -76.374129288541 Magnitude (Debye) : 1.78121 O -1.666822 -1.949275 0.524587 H -0.877948 -1.856391 -0.007454 H -2.467952 -2.079625 -0.019969 Water-30water-NPT-pos-1_02888 FINAL SINGLE POINT ENERGY -76.373291872263 Magnitude (Debye) : 1.79818 O -1.653969 -1.943643 0.527081 H -0.874455 -1.859323 -0.000450 H -2.464444 -2.065819 -0.037847 Water-30water-NPT-pos-1_02889 FINAL SINGLE POINT ENERGY -76.373378331264 Magnitude (Debye) : 1.82032 O -1.642343 -1.938182 0.530062 H -0.862732 -1.861353 -0.001929 H -2.448239 -2.050252 -0.051201 Water-30water-NPT-pos-1_02890 FINAL SINGLE POINT ENERGY -76.374535013582 Magnitude (Debye) : 1.84593 O -1.631983 -1.932894 0.533400 H -0.843141 -1.862364 -0.011057 H -2.418718 -2.032876 -0.058738 Water-30water-NPT-pos-1_02891 FINAL SINGLE POINT ENERGY -76.375224037787 Magnitude (Debye) : 1.87428 O -1.622372 -1.927728 0.536929 H -0.820607 -1.862688 -0.023747 H -2.379543 -2.014225 -0.061980 Water-30water-NPT-pos-1_02892 FINAL SINGLE POINT ENERGY -76.374581855330 Magnitude (Debye) : 1.90434 O -1.612709 -1.922623 0.540585 H -0.801090 -1.862732 -0.034960 H -2.337958 -1.995199 -0.065152 Water-30water-NPT-pos-1_02893 FINAL SINGLE POINT ENERGY -76.373718976477 Magnitude (Debye) : 1.93443 O -1.602234 -1.917541 0.544458 H -0.788648 -1.862760 -0.040717 H -2.302519 -1.976692 -0.073855 Water-30water-NPT-pos-1_02894 FINAL SINGLE POINT ENERGY -76.374091893923 Magnitude (Debye) : 1.96292 O -1.590576 -1.912485 0.548636 H -0.784302 -1.862840 -0.039031 H -2.278593 -1.959119 -0.091553 Water-30water-NPT-pos-1_02895 FINAL SINGLE POINT ENERGY -76.374949107658 Magnitude (Debye) : 1.98790 O -1.577973 -1.907491 0.553005 H -0.785957 -1.862879 -0.030157 H -2.264949 -1.942321 -0.116170 Water-30water-NPT-pos-1_02896 FINAL SINGLE POINT ENERGY -76.374703285570 Magnitude (Debye) : 2.00717 O -1.565131 -1.902601 0.557303 H -0.788809 -1.862670 -0.016471 H -2.255621 -1.925997 -0.141108 Water-30water-NPT-pos-1_02897 FINAL SINGLE POINT ENERGY -76.373585269981 Magnitude (Debye) : 2.01872 O -1.552864 -1.897833 0.561330 H -0.786484 -1.861984 -0.001764 H -2.244431 -1.910082 -0.159322 Water-30water-NPT-pos-1_02898 FINAL SINGLE POINT ENERGY -76.373194624068 Magnitude (Debye) : 2.02160 O -1.541768 -1.893179 0.565014 H -0.773560 -1.860711 0.010537 H -2.227708 -1.894787 -0.166224 Water-30water-NPT-pos-1_02899 FINAL SINGLE POINT ENERGY -76.374086937289 Magnitude (Debye) : 2.01591 O -1.531972 -1.888609 0.568332 H -0.748771 -1.858993 0.019644 H -2.204945 -1.880426 -0.160725 Water-30water-NPT-pos-1_02900 FINAL SINGLE POINT ENERGY -76.374966025509 Magnitude (Debye) : 2.00262 O -1.523083 -1.884089 0.571284 H -0.716052 -1.857227 0.028004 H -2.178740 -1.867252 -0.145454 Water-30water-NPT-pos-1_02901 FINAL SINGLE POINT ENERGY -76.374649391387 Magnitude (Debye) : 1.98337 O -1.514367 -1.879600 0.574003 H -0.682199 -1.855918 0.039415 H -2.154405 -1.855340 -0.126479 Water-30water-NPT-pos-1_02902 FINAL SINGLE POINT ENERGY -76.373953776501 Magnitude (Debye) : 1.96005 O -1.505054 -1.875155 0.576791 H -0.653581 -1.855500 0.056777 H -2.138390 -1.844560 -0.111575 Water-30water-NPT-pos-1_02903 FINAL SINGLE POINT ENERGY -76.374451296047 Magnitude (Debye) : 1.93413 O -1.494691 -1.870775 0.579933 H -0.634055 -1.856244 0.080953 H -2.134653 -1.834743 -0.106169 Water-30water-NPT-pos-1_02904 FINAL SINGLE POINT ENERGY -76.375581179545 Magnitude (Debye) : 1.90684 O -1.483406 -1.866465 0.583465 H -0.624042 -1.858237 0.110586 H -2.141223 -1.825995 -0.109529 Water-30water-NPT-pos-1_02905 FINAL SINGLE POINT ENERGY -76.375517984201 Magnitude (Debye) : 1.87963 O -1.471864 -1.862200 0.587230 H -0.620226 -1.861425 0.142332 H -2.151215 -1.818786 -0.115882 Water-30water-NPT-pos-1_02906 FINAL SINGLE POINT ENERGY -76.374197635871 Magnitude (Debye) : 1.85419 O -1.460958 -1.857945 0.591109 H -0.616199 -1.865723 0.171582 H -2.157082 -1.813693 -0.118837 Water-30water-NPT-pos-1_02907 FINAL SINGLE POINT ENERGY -76.373388158863 Magnitude (Debye) : 1.83191 O -1.451438 -1.853668 0.595114 H -0.605220 -1.871124 0.194085 H -2.153755 -1.811129 -0.114421 Water-30water-NPT-pos-1_02908 FINAL SINGLE POINT ENERGY -76.374069181813 Magnitude (Debye) : 1.81439 O -1.443559 -1.849348 0.599312 H -0.584797 -1.877699 0.208102 H -2.139753 -1.811210 -0.102012 Water-30water-NPT-pos-1_02909 FINAL SINGLE POINT ENERGY -76.374905329577 Magnitude (Debye) : 1.80405 O -1.436919 -1.844993 0.603782 H -0.559019 -1.885412 0.215166 H -2.117358 -1.813738 -0.084432 Water-30water-NPT-pos-1_02910 FINAL SINGLE POINT ENERGY -76.374546429906 Magnitude (Debye) : 1.80284 O -1.430683 -1.840645 0.608692 H -0.535619 -1.894021 0.218537 H -2.092243 -1.818310 -0.067588 Water-30water-NPT-pos-1_02911 FINAL SINGLE POINT ENERGY -76.373864612001 Magnitude (Debye) : 1.81082 O -1.423984 -1.836363 0.614318 H -0.521307 -1.903166 0.221165 H -2.071632 -1.824542 -0.058722 Water-30water-NPT-pos-1_02912 FINAL SINGLE POINT ENERGY -76.374448583211 Magnitude (Debye) : 1.82689 O -1.416347 -1.832182 0.620847 H -0.519081 -1.912541 0.224589 H -2.060193 -1.832310 -0.062328 Water-30water-NPT-pos-1_02913 FINAL SINGLE POINT ENERGY -76.375547159724 Magnitude (Debye) : 1.85010 O -1.407946 -1.828103 0.628152 H -0.527539 -1.922056 0.228646 H -2.056552 -1.841685 -0.076412 Water-30water-NPT-pos-1_02914 FINAL SINGLE POINT ENERGY -76.375429750469 Magnitude (Debye) : 1.87898 O -1.399475 -1.824103 0.635875 H -0.541349 -1.931979 0.231620 H -2.054867 -1.852605 -0.093775 Water-30water-NPT-pos-1_02915 FINAL SINGLE POINT ENERGY -76.374361860580 Magnitude (Debye) : 1.91068 O -1.391767 -1.820154 0.643666 H -0.553029 -1.942950 0.230895 H -2.049240 -1.864726 -0.106576 Water-30water-NPT-pos-1_02916 FINAL SINGLE POINT ENERGY -76.373996144970 Magnitude (Debye) : 1.94201 O -1.385393 -1.816238 0.651293 H -0.556544 -1.955647 0.224492 H -2.036431 -1.877532 -0.109475 Water-30water-NPT-pos-1_02917 FINAL SINGLE POINT ENERGY -76.374695136030 Magnitude (Debye) : 1.97042 O -1.380382 -1.812377 0.658592 H -0.551019 -1.970118 0.212901 H -2.016501 -1.890507 -0.100698 Water-30water-NPT-pos-1_02918 FINAL SINGLE POINT ENERGY -76.375087047476 Magnitude (Debye) : 1.99401 O -1.376232 -1.808637 0.665464 H -0.540824 -1.985440 0.199377 H -1.992681 -1.903354 -0.082220 Water-30water-NPT-pos-1_02919 FINAL SINGLE POINT ENERGY -76.374226178604 Magnitude (Debye) : 2.01149 O -1.372169 -1.805103 0.671966 H -0.532030 -2.000138 0.188223 H -1.970865 -1.916236 -0.059454 Water-30water-NPT-pos-1_02920 FINAL SINGLE POINT ENERGY -76.373082176519 Magnitude (Debye) : 2.02257 O -1.367456 -1.801827 0.678321 H -0.529065 -2.012866 0.182872 H -1.958041 -1.929832 -0.039557 Water-30water-NPT-pos-1_02921 FINAL SINGLE POINT ENERGY -76.373235832475 Magnitude (Debye) : 2.02772 O -1.361689 -1.798820 0.684728 H -0.533334 -2.022864 0.184870 H -1.958986 -1.944853 -0.027442 Water-30water-NPT-pos-1_02922 FINAL SINGLE POINT ENERGY -76.374248692923 Magnitude (Debye) : 2.02732 O -1.355004 -1.796093 0.691130 H -0.543162 -2.030186 0.193646 H -1.973054 -1.961136 -0.021937 Water-30water-NPT-pos-1_02923 FINAL SINGLE POINT ENERGY -76.374455423884 Magnitude (Debye) : 2.02113 O -1.348009 -1.793664 0.697268 H -0.554305 -2.035757 0.206710 H -1.994730 -1.977406 -0.016778 Water-30water-NPT-pos-1_02924 FINAL SINGLE POINT ENERGY -76.373759874358 Magnitude (Debye) : 2.00876 O -1.341484 -1.791530 0.702926 H -0.561145 -2.041171 0.220357 H -2.017178 -1.992023 -0.005093 Water-30water-NPT-pos-1_02925 FINAL SINGLE POINT ENERGY -76.373551614385 Magnitude (Debye) : 1.98995 O -1.336051 -1.789664 0.708029 H -0.559094 -2.047995 0.231171 H -2.035089 -2.003769 0.017422 Water-30water-NPT-pos-1_02926 FINAL SINGLE POINT ENERGY -76.374465601096 Magnitude (Debye) : 1.96480 O -1.331910 -1.788053 0.712593 H -0.547448 -2.056757 0.237861 H -2.045872 -2.012232 0.051613 Water-30water-NPT-pos-1_02927 FINAL SINGLE POINT ENERGY -76.375470702572 Magnitude (Debye) : 1.93431 O -1.328764 -1.786711 0.716682 H -0.530122 -2.066510 0.241777 H -2.050093 -2.017955 0.094997 Water-30water-NPT-pos-1_02928 FINAL SINGLE POINT ENERGY -76.375369635043 Magnitude (Debye) : 1.90066 O -1.325967 -1.785645 0.720459 H -0.513319 -2.075472 0.245543 H -2.051588 -2.022523 0.142340 Water-30water-NPT-pos-1_02929 FINAL SINGLE POINT ENERGY -76.374488887246 Magnitude (Debye) : 1.86685 O -1.322777 -1.784807 0.724206 H -0.502484 -2.082049 0.251310 H -2.056551 -2.028327 0.187105 Water-30water-NPT-pos-1_02930 FINAL SINGLE POINT ENERGY -76.374256133073 Magnitude (Debye) : 1.83598 O -1.318671 -1.784110 0.728204 H -0.500507 -2.085495 0.259779 H -2.070316 -2.037557 0.224302 Water-30water-NPT-pos-1_02931 FINAL SINGLE POINT ENERGY -76.374729182607 Magnitude (Debye) : 1.81112 O -1.313650 -1.783499 0.732560 H -0.507141 -2.086166 0.269939 H -2.092988 -2.050720 0.253281 Water-30water-NPT-pos-1_02932 FINAL SINGLE POINT ENERGY -76.374503579732 Magnitude (Debye) : 1.79489 O -1.308282 -1.782973 0.737228 H -0.519119 -2.085526 0.279208 H -2.118671 -2.066279 0.277297 Water-30water-NPT-pos-1_02933 FINAL SINGLE POINT ENERGY -76.373390229195 Magnitude (Debye) : 1.78803 O -1.303396 -1.782535 0.742165 H -0.531131 -2.085802 0.284045 H -2.139397 -2.081870 0.300451 Water-30water-NPT-pos-1_02934 FINAL SINGLE POINT ENERGY -76.372791730886 Magnitude (Debye) : 1.78905 O -1.299673 -1.782175 0.747393 H -0.538243 -2.089036 0.281347 H -2.149165 -2.095603 0.325435 Water-30water-NPT-pos-1_02935 FINAL SINGLE POINT ENERGY -76.373511845370 Magnitude (Debye) : 1.79599 O -1.297334 -1.781903 0.752917 H -0.539017 -2.095762 0.270313 H -2.145744 -2.106683 0.352911 Water-30water-NPT-pos-1_02936 FINAL SINGLE POINT ENERGY -76.374541795148 Magnitude (Debye) : 1.80791 O -1.296053 -1.781772 0.758673 H -0.536470 -2.104477 0.253229 H -2.131098 -2.115639 0.381644 Water-30water-NPT-pos-1_02937 FINAL SINGLE POINT ENERGY -76.374647467206 Magnitude (Debye) : 1.82419 O -1.295120 -1.781823 0.764579 H -0.535731 -2.112488 0.234241 H -2.111164 -2.124411 0.408909 Water-30water-NPT-pos-1_02938 FINAL SINGLE POINT ENERGY -76.374146320372 Magnitude (Debye) : 1.84382 O -1.293738 -1.782027 0.770607 H -0.540984 -2.117238 0.217372 H -2.094342 -2.135995 0.431338 Water-30water-NPT-pos-1_02939 FINAL SINGLE POINT ENERGY -76.374448140590 Magnitude (Debye) : 1.86558 O -1.291364 -1.782325 0.776755 H -0.553837 -2.117162 0.205153 H -2.087528 -2.152974 0.446621 Water-30water-NPT-pos-1_02940 FINAL SINGLE POINT ENERGY -76.375501752779 Magnitude (Debye) : 1.88842 O -1.288020 -1.782734 0.782975 H -0.573007 -2.112009 0.198013 H -2.091489 -2.175398 0.455262 Water-30water-NPT-pos-1_02941 FINAL SINGLE POINT ENERGY -76.375784987973 Magnitude (Debye) : 1.91078 O -1.284290 -1.783379 0.789187 H -0.594672 -2.102814 0.194188 H -2.100672 -2.200318 0.460378 Water-30water-NPT-pos-1_02942 FINAL SINGLE POINT ENERGY -76.374959169494 Magnitude (Debye) : 1.93020 O -1.280976 -1.784400 0.795366 H -0.613490 -2.091473 0.190250 H -2.107617 -2.223657 0.465746 Water-30water-NPT-pos-1_02943 FINAL SINGLE POINT ENERGY -76.374302290559 Magnitude (Debye) : 1.94423 O -1.278729 -1.785892 0.801557 H -0.624623 -2.079787 0.182680 H -2.106888 -2.242226 0.474156 Water-30water-NPT-pos-1_02944 FINAL SINGLE POINT ENERGY -76.374715847194 Magnitude (Debye) : 1.95132 O -1.277793 -1.787911 0.807758 H -0.626202 -2.068300 0.170229 H -2.096544 -2.254660 0.486800 Water-30water-NPT-pos-1_02945 FINAL SINGLE POINT ENERGY -76.375477770435 Magnitude (Debye) : 1.95118 O -1.277932 -1.790478 0.813852 H -0.620265 -2.055970 0.155149 H -2.078284 -2.261679 0.503219 Water-30water-NPT-pos-1_02946 FINAL SINGLE POINT ENERGY -76.375442706371 Magnitude (Debye) : 1.94447 O -1.278554 -1.793531 0.819677 H -0.611150 -2.041058 0.141902 H -2.057136 -2.266076 0.521481 Water-30water-NPT-pos-1_02947 FINAL SINGLE POINT ENERGY -76.374749174034 Magnitude (Debye) : 1.93246 O -1.278939 -1.796888 0.825146 H -0.603098 -2.022247 0.134751 H -2.040246 -2.272158 0.538722 Water-30water-NPT-pos-1_02948 FINAL SINGLE POINT ENERGY -76.374676975716 Magnitude (Debye) : 1.91639 O -1.278533 -1.800330 0.830271 H -0.598730 -1.999194 0.136079 H -2.033705 -2.283906 0.552409 Water-30water-NPT-pos-1_02949 FINAL SINGLE POINT ENERGY -76.375454886572 Magnitude (Debye) : 1.89726 O -1.277246 -1.803767 0.835107 H -0.598485 -1.972563 0.145712 H -2.038424 -2.302291 0.561843 Water-30water-NPT-pos-1_02950 FINAL SINGLE POINT ENERGY -76.375712771707 Magnitude (Debye) : 1.87598 O -1.275509 -1.807302 0.839741 H -0.600578 -1.943771 0.160895 H -2.049276 -2.324454 0.568356 Water-30water-NPT-pos-1_02951 FINAL SINGLE POINT ENERGY -76.374843498977 Magnitude (Debye) : 1.85337 O -1.274010 -1.811126 0.844334 H -0.601530 -1.914478 0.176995 H -2.058706 -2.345819 0.573978 Water-30water-NPT-pos-1_02952 FINAL SINGLE POINT ENERGY -76.373882649359 Magnitude (Debye) : 1.83025 O -1.273351 -1.815402 0.849095 H -0.597733 -1.886003 0.189284 H -2.060660 -2.362616 0.580126 Water-30water-NPT-pos-1_02953 FINAL SINGLE POINT ENERGY -76.373826896606 Magnitude (Debye) : 1.80788 O -1.273779 -1.820199 0.854148 H -0.587873 -1.858970 0.195439 H -2.052405 -2.373130 0.587105 Water-30water-NPT-pos-1_02954 FINAL SINGLE POINT ENERGY -76.374188723208 Magnitude (Debye) : 1.78861 O -1.275074 -1.825459 0.859459 H -0.574285 -1.833496 0.196855 H -2.034906 -2.378043 0.594061 Water-30water-NPT-pos-1_02955 FINAL SINGLE POINT ENERGY -76.373939009718 Magnitude (Debye) : 1.77506 O -1.276647 -1.830975 0.864903 H -0.561677 -1.809665 0.197362 H -2.012593 -2.380398 0.599122 Water-30water-NPT-pos-1_02956 FINAL SINGLE POINT ENERGY -76.373200256517 Magnitude (Debye) : 1.76865 O -1.277780 -1.836421 0.870404 H -0.554571 -1.787733 0.200749 H -1.992161 -2.384893 0.599770 Water-30water-NPT-pos-1_02957 FINAL SINGLE POINT ENERGY -76.373196128606 Magnitude (Debye) : 1.76915 O -1.277935 -1.841498 0.875975 H -0.555457 -1.768011 0.209024 H -1.979515 -2.395716 0.593842 Water-30water-NPT-pos-1_02958 FINAL SINGLE POINT ENERGY -76.374100885379 Magnitude (Debye) : 1.77597 O -1.277042 -1.846150 0.881669 H -0.564086 -1.750638 0.221745 H -1.975883 -2.413509 0.581000 Water-30water-NPT-pos-1_02959 FINAL SINGLE POINT ENERGY -76.374572812129 Magnitude (Debye) : 1.78860 O -1.275542 -1.850626 0.887540 H -0.577571 -1.735336 0.236104 H -1.977118 -2.434556 0.563296 Water-30water-NPT-pos-1_02960 FINAL SINGLE POINT ENERGY -76.374104220252 Magnitude (Debye) : 1.80569 O -1.274112 -1.855327 0.893653 H -0.591298 -1.721309 0.247793 H -1.977071 -2.453293 0.544079 Water-30water-NPT-pos-1_02961 FINAL SINGLE POINT ENERGY -76.373765560560 Magnitude (Debye) : 1.82516 O -1.273314 -1.860605 0.900059 H -0.600964 -1.707489 0.252896 H -1.971097 -2.465221 0.526479 Water-30water-NPT-pos-1_02962 FINAL SINGLE POINT ENERGY -76.374377596028 Magnitude (Debye) : 1.84539 O -1.273344 -1.866627 0.906704 H -0.605086 -1.693150 0.250287 H -1.957525 -2.468316 0.512457 Water-30water-NPT-pos-1_02963 FINAL SINGLE POINT ENERGY -76.375289862886 Magnitude (Debye) : 1.86562 O -1.273971 -1.873326 0.913398 H -0.605846 -1.678418 0.242569 H -1.937813 -2.463322 0.502353 Water-30water-NPT-pos-1_02964 FINAL SINGLE POINT ENERGY -76.375477068733 Magnitude (Debye) : 1.88528 O -1.274664 -1.880428 0.919925 H -0.607353 -1.664123 0.234501 H -1.916203 -2.453547 0.494743 Water-30water-NPT-pos-1_02965 FINAL SINGLE POINT ENERGY -76.375022590414 Magnitude (Debye) : 1.90351 O -1.274820 -1.887548 0.926179 H -0.613175 -1.651193 0.230539 H -1.898674 -2.443954 0.486781 Water-30water-NPT-pos-1_02966 FINAL SINGLE POINT ENERGY -76.375004396894 Magnitude (Debye) : 1.91950 O -1.274005 -1.894366 0.932176 H -0.624891 -1.640096 0.233185 H -1.890515 -2.438979 0.475639 Water-30water-NPT-pos-1_02967 FINAL SINGLE POINT ENERGY -76.375657678685 Magnitude (Debye) : 1.93282 O -1.272172 -1.900823 0.937957 H -0.641723 -1.630527 0.242335 H -1.893247 -2.439776 0.460780 Water-30water-NPT-pos-1_02968 FINAL SINGLE POINT ENERGY -76.375868762124 Magnitude (Debye) : 1.94309 O -1.269701 -1.907168 0.943515 H -0.660814 -1.621294 0.255340 H -1.903785 -2.443596 0.444889 Water-30water-NPT-pos-1_02969 FINAL SINGLE POINT ENERGY -76.375189325608 Magnitude (Debye) : 1.94976 O -1.267185 -1.913800 0.948849 H -0.678144 -1.610500 0.267856 H -1.916818 -2.446073 0.432283 Water-30water-NPT-pos-1_02970 FINAL SINGLE POINT ENERGY -76.374600368521 Magnitude (Debye) : 1.95216 O -1.265139 -1.921060 0.953970 H -0.690306 -1.596278 0.275828 H -1.927707 -2.443772 0.426630 Water-30water-NPT-pos-1_02971 FINAL SINGLE POINT ENERGY -76.374886639582 Magnitude (Debye) : 1.94989 O -1.263770 -1.929077 0.958841 H -0.696540 -1.577982 0.277974 H -1.934024 -2.435341 0.429658 Water-30water-NPT-pos-1_02972 FINAL SINGLE POINT ENERGY -76.375515367141 Magnitude (Debye) : 1.94306 O -1.262919 -1.937719 0.963341 H -0.699267 -1.556875 0.276666 H -1.936031 -2.421622 0.440775 Water-30water-NPT-pos-1_02973 FINAL SINGLE POINT ENERGY -76.375607179138 Magnitude (Debye) : 1.93239 O -1.262158 -1.946650 0.967367 H -0.702502 -1.535568 0.276244 H -1.936646 -2.405301 0.457213 Water-30water-NPT-pos-1_02974 FINAL SINGLE POINT ENERGY -76.375225784186 Magnitude (Debye) : 1.91922 O -1.260969 -1.955460 0.970944 H -0.709739 -1.516712 0.280512 H -1.940716 -2.390082 0.474771 Water-30water-NPT-pos-1_02975 FINAL SINGLE POINT ENERGY -76.375251553375 Magnitude (Debye) : 1.90534 O -1.258949 -1.963835 0.974209 H -0.722713 -1.501908 0.291165 H -1.952885 -2.379092 0.489579 Water-30water-NPT-pos-1_02976 FINAL SINGLE POINT ENERGY -76.375833398665 Magnitude (Debye) : 1.89299 O -1.256034 -1.971721 0.977308 H -0.741063 -1.491074 0.307240 H -1.974441 -2.373043 0.500349 Water-30water-NPT-pos-1_02977 FINAL SINGLE POINT ENERGY -76.375942551792 Magnitude (Debye) : 1.88429 O -1.252570 -1.979361 0.980336 H -0.762585 -1.482266 0.325326 H -2.001919 -2.369895 0.509026 Water-30water-NPT-pos-1_02978 FINAL SINGLE POINT ENERGY -76.375213378120 Magnitude (Debye) : 1.88031 O -1.249130 -1.987161 0.983376 H -0.784112 -1.472204 0.340657 H -2.029189 -2.366477 0.519067 Water-30water-NPT-pos-1_02979 FINAL SINGLE POINT ENERGY -76.374643702215 Magnitude (Debye) : 1.88056 O -1.246205 -1.995469 0.986490 H -0.803176 -1.457856 0.349353 H -2.050710 -2.360312 0.533302 Water-30water-NPT-pos-1_02980 FINAL SINGLE POINT ENERGY -76.374910768034 Magnitude (Debye) : 1.88371 O -1.243977 -2.004386 0.989635 H -0.819642 -1.438577 0.350850 H -2.063525 -2.350427 0.552906 Water-30water-NPT-pos-1_02981 FINAL SINGLE POINT ENERGY -76.375431653462 Magnitude (Debye) : 1.88852 O -1.242285 -2.013714 0.992649 H -0.835669 -1.416850 0.348271 H -2.067979 -2.337382 0.577266 Water-30water-NPT-pos-1_02982 FINAL SINGLE POINT ENERGY -76.375470985839 Magnitude (Debye) : 1.89423 O -1.240727 -2.023075 0.995364 H -0.854032 -1.396794 0.346318 H -2.067676 -2.322961 0.604280 Water-30water-NPT-pos-1_02983 FINAL SINGLE POINT ENERGY -76.375174536380 Magnitude (Debye) : 1.90059 O -1.238819 -2.032073 0.997717 H -0.876522 -1.381999 0.348835 H -2.068547 -2.309592 0.631055 Water-30water-NPT-pos-1_02984 FINAL SINGLE POINT ENERGY -76.375298574634 Magnitude (Debye) : 1.90810 O -1.236181 -2.040456 0.999748 H -0.903332 -1.374090 0.357474 H -2.076351 -2.299361 0.655207 Water-30water-NPT-pos-1_02985 FINAL SINGLE POINT ENERGY -76.375877391432 Magnitude (Debye) : 1.91780 O -1.232760 -2.048216 1.001533 H -0.933152 -1.372128 0.371362 H -2.093122 -2.292950 0.676292 Water-30water-NPT-pos-1_02986 FINAL SINGLE POINT ENERGY -76.375970979409 Magnitude (Debye) : 1.93031 O -1.228903 -2.055606 1.003160 H -0.963662 -1.372736 0.387433 H -2.115617 -2.289480 0.696006 Water-30water-NPT-pos-1_02987 FINAL SINGLE POINT ENERGY -76.375296403915 Magnitude (Debye) : 1.94472 O -1.225159 -2.063012 1.004729 H -0.992350 -1.371191 0.401598 H -2.137527 -2.287450 0.716863 Water-30water-NPT-pos-1_02988 FINAL SINGLE POINT ENERGY -76.374750378106 Magnitude (Debye) : 1.95869 O -1.222000 -2.070733 1.006310 H -1.017544 -1.363791 0.410847 H -2.153001 -2.285760 0.740755 Water-30water-NPT-pos-1_02989 FINAL SINGLE POINT ENERGY -76.374873996805 Magnitude (Debye) : 1.96936 O -1.219639 -2.078799 1.007854 H -1.039006 -1.350336 0.415210 H -2.158875 -2.284132 0.768341 Water-30water-NPT-pos-1_02990 FINAL SINGLE POINT ENERGY -76.375203867968 Magnitude (Debye) : 1.97438 O -1.218008 -2.086951 1.009193 H -1.057567 -1.334379 0.417646 H -2.155430 -2.283082 0.799134 Water-30water-NPT-pos-1_02991 FINAL SINGLE POINT ENERGY -76.375223048280 Magnitude (Debye) : 1.97255 O -1.216820 -2.094798 1.010158 H -1.074250 -1.320966 0.421989 H -2.146293 -2.283714 0.831881 Water-30water-NPT-pos-1_02992 FINAL SINGLE POINT ENERGY -76.375076774094 Magnitude (Debye) : 1.96420 O -1.215665 -2.101992 1.010663 H -1.089694 -1.314071 0.430931 H -2.137427 -2.287405 0.865078 Water-30water-NPT-pos-1_02993 FINAL SINGLE POINT ENERGY -76.375310689891 Magnitude (Debye) : 1.95111 O -1.214161 -2.108348 1.010735 H -1.104048 -1.315113 0.445074 H -2.134661 -2.295307 0.897604 Water-30water-NPT-pos-1_02994 FINAL SINGLE POINT ENERGY -76.375888749396 Magnitude (Debye) : 1.93596 O -1.212171 -2.113929 1.010492 H -1.117120 -1.322463 0.462809 H -2.140248 -2.307711 0.929131 Water-30water-NPT-pos-1_02995 FINAL SINGLE POINT ENERGY -76.376004842003 Magnitude (Debye) : 1.92127 O -1.209884 -2.119048 1.010137 H -1.128627 -1.331780 0.480770 H -2.151229 -2.323749 0.959882 Water-30water-NPT-pos-1_02996 FINAL SINGLE POINT ENERGY -76.375472914070 Magnitude (Debye) : 1.90832 O -1.207680 -2.124158 1.009917 H -1.138489 -1.337547 0.495021 H -2.161478 -2.341772 0.989958 Water-30water-NPT-pos-1_02997 FINAL SINGLE POINT ENERGY -76.375090163659 Magnitude (Debye) : 1.89668 O -1.205886 -2.129612 1.010018 H -1.147086 -1.335974 0.502991 H -2.165270 -2.360119 1.018990 Water-30water-NPT-pos-1_02998 FINAL SINGLE POINT ENERGY -76.375227383417 Magnitude (Debye) : 1.88503 O -1.204629 -2.135459 1.010462 H -1.155314 -1.327629 0.505036 H -2.159660 -2.377703 1.046286 Water-30water-NPT-pos-1_02999 FINAL SINGLE POINT ENERGY -76.375395658431 Magnitude (Debye) : 1.87241 O -1.203804 -2.141442 1.011106 H -1.164300 -1.317125 0.504047 H -2.145225 -2.394287 1.071189 Water-30water-NPT-pos-1_03000 FINAL SINGLE POINT ENERGY -76.375245043283 Magnitude (Debye) : 1.85884 O -1.203124 -2.147181 1.011749 H -1.175023 -1.310172 0.503537 H -2.125770 -2.410496 1.093401 Water-30water-NPT-pos-1_03001 FINAL SINGLE POINT ENERGY -76.375027418049 Magnitude (Debye) : 1.84544 O -1.202195 -2.152349 1.012228 H -1.188094 -1.310776 0.505949 H -2.107069 -2.427592 1.113104 Water-30water-NPT-pos-1_03002 FINAL SINGLE POINT ENERGY -76.375181141307 Magnitude (Debye) : 1.83439 O -1.200674 -2.156795 1.012473 H -1.203750 -1.319843 0.511887 H -2.094395 -2.446879 1.130802 Water-30water-NPT-pos-1_03003 FINAL SINGLE POINT ENERGY -76.375545916036 Magnitude (Debye) : 1.82866 O -1.198435 -2.160624 1.012546 H -1.221999 -1.334922 0.520028 H -2.089622 -2.468818 1.146845 Water-30water-NPT-pos-1_03004 FINAL SINGLE POINT ENERGY -76.375497618260 Magnitude (Debye) : 1.83078 O -1.195624 -2.164199 1.012639 H -1.242875 -1.350911 0.527548 H -2.090218 -2.492535 1.161015 Water-30water-NPT-pos-1_03005 FINAL SINGLE POINT ENERGY -76.375092776995 Magnitude (Debye) : 1.84105 O -1.192535 -2.167983 1.012991 H -1.266598 -1.362169 0.531330 H -2.091192 -2.516299 1.172598 Water-30water-NPT-pos-1_03006 FINAL SINGLE POINT ENERGY -76.374981607301 Magnitude (Debye) : 1.85728 O -1.189437 -2.172274 1.013738 H -1.293406 -1.365781 0.529861 H -2.088021 -2.538514 1.180842 Water-30water-NPT-pos-1_03007 FINAL SINGLE POINT ENERGY -76.375194597048 Magnitude (Debye) : 1.87620 O -1.186497 -2.177025 1.014816 H -1.323044 -1.363648 0.524457 H -2.078460 -2.558447 1.185362 Water-30water-NPT-pos-1_03008 FINAL SINGLE POINT ENERGY -76.375297345926 Magnitude (Debye) : 1.89477 O -1.183770 -2.181907 1.015998 H -1.354462 -1.361125 0.518457 H -2.062946 -2.576497 1.186344 Water-30water-NPT-pos-1_03009 FINAL SINGLE POINT ENERGY -76.375241947945 Magnitude (Debye) : 1.91087 O -1.181208 -2.186511 1.017019 H -1.386089 -1.363731 0.515281 H -2.044121 -2.594100 1.184559 Water-30water-NPT-pos-1_03010 FINAL SINGLE POINT ENERGY -76.375334498223 Magnitude (Debye) : 1.92372 O -1.178689 -2.190519 1.017680 H -1.416405 -1.374708 0.516982 H -2.025707 -2.613324 1.181161 Water-30water-NPT-pos-1_03011 FINAL SINGLE POINT ENERGY -76.375690011933 Magnitude (Debye) : 1.93396 O -1.176084 -2.193798 1.017897 H -1.444474 -1.394080 0.523690 H -2.010804 -2.636114 1.177279 Water-30water-NPT-pos-1_03012 FINAL SINGLE POINT ENERGY -76.375935260896 Magnitude (Debye) : 1.94326 O -1.173334 -2.196466 1.017735 H -1.470353 -1.418680 0.533617 H -2.000197 -2.663366 1.173599 Water-30water-NPT-pos-1_03013 FINAL SINGLE POINT ENERGY -76.375627655908 Magnitude (Debye) : 1.95317 O -1.170481 -2.198880 1.017383 H -1.495249 -1.443080 0.543593 H -1.991902 -2.694459 1.170202 Water-30water-NPT-pos-1_03014 FINAL SINGLE POINT ENERGY -76.375056733899 Magnitude (Debye) : 1.96392 O -1.167625 -2.201490 1.017060 H -1.521010 -1.461791 0.550372 H -1.982368 -2.727608 1.166761 Water-30water-NPT-pos-1_03015 FINAL SINGLE POINT ENERGY -76.374820042129 Magnitude (Debye) : 1.97393 O -1.164901 -2.204588 1.016880 H -1.548806 -1.472317 0.552494 H -1.968304 -2.760741 1.162868 Water-30water-NPT-pos-1_03016 FINAL SINGLE POINT ENERGY -76.374861576917 Magnitude (Debye) : 1.98055 O -1.162475 -2.208158 1.016774 H -1.577942 -1.476702 0.551268 H -1.947927 -2.792312 1.158271 Water-30water-NPT-pos-1_03017 FINAL SINGLE POINT ENERGY -76.374859988471 Magnitude (Debye) : 1.98143 O -1.160498 -2.211941 1.016543 H -1.606132 -1.479926 0.549772 H -1.921334 -2.821769 1.152994 Water-30water-NPT-pos-1_03018 FINAL SINGLE POINT ENERGY -76.374888411100 Magnitude (Debye) : 1.97549 O -1.159040 -2.215614 1.015981 H -1.630842 -1.486915 0.551005 H -1.890244 -2.849637 1.147345 Water-30water-NPT-pos-1_03019 FINAL SINGLE POINT ENERGY -76.375192171796 Magnitude (Debye) : 1.96330 O -1.158043 -2.218918 1.014952 H -1.650491 -1.500505 0.556638 H -1.857277 -2.877293 1.141827 Water-30water-NPT-pos-1_03020 FINAL SINGLE POINT ENERGY -76.375711077618 Magnitude (Debye) : 1.94706 O -1.157340 -2.221747 1.013426 H -1.665129 -1.520694 0.566576 H -1.824938 -2.906303 1.136947 Water-30water-NPT-pos-1_03021 FINAL SINGLE POINT ENERGY -76.376010272095 Magnitude (Debye) : 1.93011 O -1.156701 -2.224203 1.011492 H -1.676708 -1.544703 0.579020 H -1.794551 -2.937474 1.132993 Water-30water-NPT-pos-1_03022 FINAL SINGLE POINT ENERGY -76.375807189337 Magnitude (Debye) : 1.91586 O -1.155887 -2.226608 1.009330 H -1.688816 -1.567854 0.591017 H -1.765822 -2.970116 1.129912 Water-30water-NPT-pos-1_03023 FINAL SINGLE POINT ENERGY -76.375499737040 Magnitude (Debye) : 1.90633 O -1.154711 -2.229368 1.007131 H -1.705357 -1.585654 0.599761 H -1.737440 -3.002149 1.127385 Water-30water-NPT-pos-1_03024 FINAL SINGLE POINT ENERGY -76.375519612241 Magnitude (Debye) : 1.90130 O -1.153125 -2.232744 1.004976 H -1.728248 -1.596603 0.604337 H -1.708117 -3.031011 1.125020 Water-30water-NPT-pos-1_03025 FINAL SINGLE POINT ENERGY -76.375571147232 Magnitude (Debye) : 1.89894 O -1.151257 -2.236698 1.002777 H -1.755971 -1.603351 0.606404 H -1.677390 -3.054747 1.122551 Water-30water-NPT-pos-1_03026 FINAL SINGLE POINT ENERGY -76.375348418866 Magnitude (Debye) : 1.89732 O -1.149335 -2.240971 1.000348 H -1.784595 -1.610869 0.609013 H -1.645848 -3.072762 1.119967 Water-30water-NPT-pos-1_03027 FINAL SINGLE POINT ENERGY -76.375124919598 Magnitude (Debye) : 1.89540 O -1.147550 -2.245238 0.997507 H -1.810062 -1.623627 0.614865 H -1.614894 -3.086022 1.117550 Water-30water-NPT-pos-1_03028 FINAL SINGLE POINT ENERGY -76.375285427100 Magnitude (Debye) : 1.89335 O -1.145973 -2.249235 0.994147 H -1.829875 -1.643883 0.625322 H -1.586225 -3.096685 1.115821 Water-30water-NPT-pos-1_03029 FINAL SINGLE POINT ENERGY -76.375770843414 Magnitude (Debye) : 1.89253 O -1.144534 -2.252839 0.990251 H -1.843870 -1.671163 0.640181 H -1.561178 -3.107205 1.115388 Water-30water-NPT-pos-1_03030 FINAL SINGLE POINT ENERGY -76.376092999924 Magnitude (Debye) : 1.89507 O -1.143046 -2.256130 0.985895 H -1.854445 -1.702481 0.657872 H -1.540198 -3.119172 1.116740 Water-30water-NPT-pos-1_03031 FINAL SINGLE POINT ENERGY -76.375959722666 Magnitude (Debye) : 1.90291 O -1.141249 -2.259387 0.981224 H -1.866057 -1.733260 0.676030 H -1.522707 -3.132574 1.120086 Water-30water-NPT-pos-1_03032 FINAL SINGLE POINT ENERGY -76.375750516612 Magnitude (Debye) : 1.91648 O -1.138920 -2.262964 0.976377 H -1.883275 -1.759271 0.692612 H -1.507455 -3.145959 1.125320 Water-30water-NPT-pos-1_03033 FINAL SINGLE POINT ENERGY -76.375775263234 Magnitude (Debye) : 1.93401 O -1.136040 -2.267087 0.971408 H -1.907685 -1.778929 0.707110 H -1.493124 -3.157368 1.132118 Water-30water-NPT-pos-1_03034 FINAL SINGLE POINT ENERGY -76.375659227696 Magnitude (Debye) : 1.95228 O -1.132864 -2.271747 0.966258 H -1.936310 -1.793957 0.720730 H -1.478805 -3.165349 1.140116 Water-30water-NPT-pos-1_03035 FINAL SINGLE POINT ENERGY -76.375158894949 Magnitude (Debye) : 1.96804 O -1.129796 -2.276759 0.960821 H -1.963388 -1.807725 0.735305 H -1.464174 -3.169611 1.149082 Water-30water-NPT-pos-1_03036 FINAL SINGLE POINT ENERGY -76.374676085607 Magnitude (Debye) : 1.97910 O -1.127198 -2.281888 0.955006 H -1.983448 -1.823147 0.752156 H -1.449397 -3.171126 1.159013 Water-30water-NPT-pos-1_03037 FINAL SINGLE POINT ENERGY -76.374680665011 Magnitude (Debye) : 1.98476 O -1.125263 -2.286944 0.948775 H -1.993366 -1.841563 0.771662 H -1.434843 -3.171742 1.170126 Water-30water-NPT-pos-1_03038 FINAL SINGLE POINT ENERGY -76.375117415784 Magnitude (Debye) : 1.98573 O -1.123984 -2.291839 0.942147 H -1.993206 -1.862445 0.793330 H -1.420751 -3.173401 1.182689 Water-30water-NPT-pos-1_03039 FINAL SINGLE POINT ENERGY -76.375443363026 Magnitude (Debye) : 1.98387 O -1.123158 -2.296634 0.935191 H -1.986348 -1.883527 0.816053 H -1.406971 -3.177251 1.196752 Water-30water-NPT-pos-1_03040 FINAL SINGLE POINT ENERGY -76.375305351837 Magnitude (Debye) : 1.98148 O -1.122428 -2.301539 0.928016 H -1.978768 -1.901359 0.838538 H -1.392939 -3.183117 1.211928 Water-30water-NPT-pos-1_03041 FINAL SINGLE POINT ENERGY -76.375109554322 Magnitude (Debye) : 1.98012 O -1.121430 -2.306819 0.920735 H -1.976688 -1.912638 0.859844 H -1.377921 -3.189689 1.227376 Water-30water-NPT-pos-1_03042 FINAL SINGLE POINT ENERGY -76.375282275923 Magnitude (Debye) : 1.97967 O -1.120008 -2.312635 0.913424 H -1.982855 -1.916048 0.879734 H -1.361377 -3.195256 1.242034 Water-30water-NPT-pos-1_03043 FINAL SINGLE POINT ENERGY -76.375429074128 Magnitude (Debye) : 1.97836 O -1.118326 -2.318943 0.906123 H -1.994541 -1.913162 0.898437 H -1.343215 -3.198535 1.255001 Water-30water-NPT-pos-1_03044 FINAL SINGLE POINT ENERGY -76.375149240406 Magnitude (Debye) : 1.97402 O -1.116744 -2.325517 0.898849 H -2.005550 -1.907455 0.916148 H -1.323829 -3.199225 1.265844 Water-30water-NPT-pos-1_03045 FINAL SINGLE POINT ENERGY -76.374784723601 Magnitude (Debye) : 1.96527 O -1.115590 -2.332066 0.891601 H -2.009910 -1.902500 0.932790 H -1.303933 -3.198109 1.274725 Water-30water-NPT-pos-1_03046 FINAL SINGLE POINT ENERGY -76.374889717811 Magnitude (Debye) : 1.95204 O -1.115031 -2.338333 0.884365 H -2.004241 -1.900691 0.948130 H -1.284315 -3.196718 1.282271 Water-30water-NPT-pos-1_03047 FINAL SINGLE POINT ENERGY -76.375497563989 Magnitude (Debye) : 1.93557 O -1.115030 -2.344176 0.877120 H -1.988596 -1.902648 0.962013 H -1.265585 -3.196624 1.289223 Water-30water-NPT-pos-1_03048 FINAL SINGLE POINT ENERGY -76.376040625179 Magnitude (Debye) : 1.91827 O -1.115349 -2.349623 0.869850 H -1.966516 -1.907029 0.974587 H -1.248037 -3.198651 1.295982 Water-30water-NPT-pos-1_03049 FINAL SINGLE POINT ENERGY -76.376013080667 Magnitude (Debye) : 1.90313 O -1.115589 -2.354875 0.862547 H -1.944316 -1.910794 0.986450 H -1.231687 -3.202473 1.302325 Water-30water-NPT-pos-1_03050 FINAL SINGLE POINT ENERGY -76.375768694672 Magnitude (Debye) : 1.89258 O -1.115327 -2.360215 0.855207 H -1.928788 -1.910411 0.998545 H -1.216457 -3.206843 1.307515 Water-30water-NPT-pos-1_03051 FINAL SINGLE POINT ENERGY -76.375866054527 Magnitude (Debye) : 1.88728 O -1.114346 -2.365830 0.847842 H -1.923381 -1.904047 1.011586 H -1.202376 -3.210317 1.310721 Water-30water-NPT-pos-1_03052 FINAL SINGLE POINT ENERGY -76.375945432548 Magnitude (Debye) : 1.88605 O -1.112780 -2.371663 0.840494 H -1.925829 -1.893136 1.025367 H -1.189645 -3.211984 1.311499 Water-30water-NPT-pos-1_03053 FINAL SINGLE POINT ENERGY -76.375508929445 Magnitude (Debye) : 1.88678 O -1.111008 -2.377443 0.833219 H -1.930015 -1.881560 1.038753 H -1.178566 -3.211880 1.310057 Water-30water-NPT-pos-1_03054 FINAL SINGLE POINT ENERGY -76.374905199988 Magnitude (Debye) : 1.88745 O -1.109414 -2.382834 0.826057 H -1.929796 -1.873407 1.050341 H -1.169388 -3.210933 1.307204 Water-30water-NPT-pos-1_03055 FINAL SINGLE POINT ENERGY -76.374824886568 Magnitude (Debye) : 1.88685 O -1.108243 -2.387576 0.819005 H -1.921514 -1.871284 1.059126 H -1.162163 -3.210500 1.304003 Water-30water-NPT-pos-1_03056 FINAL SINGLE POINT ENERGY -76.375393420261 Magnitude (Debye) : 1.88490 O -1.107549 -2.391580 0.812032 H -1.904832 -1.875587 1.064890 H -1.156669 -3.211664 1.301260 Water-30water-NPT-pos-1_03057 FINAL SINGLE POINT ENERGY -76.375977185461 Magnitude (Debye) : 1.88264 O -1.107184 -2.394965 0.805087 H -1.882785 -1.884324 1.068378 H -1.152442 -3.214669 1.299113 Water-30water-NPT-pos-1_03058 FINAL SINGLE POINT ENERGY -76.375972939467 Magnitude (Debye) : 1.88180 O -1.106831 -2.398034 0.798101 H -1.861145 -1.893467 1.071280 H -1.148883 -3.218831 1.296969 Water-30water-NPT-pos-1_03059 FINAL SINGLE POINT ENERGY -76.375714262465 Magnitude (Debye) : 1.88381 O -1.106120 -2.401150 0.791005 H -1.846365 -1.898375 1.075695 H -1.145410 -3.222997 1.293835 Water-30water-NPT-pos-1_03060 FINAL SINGLE POINT ENERGY -76.375859078299 Magnitude (Debye) : 1.88875 O -1.104855 -2.404528 0.783768 H -1.841949 -1.896405 1.082864 H -1.141591 -3.226214 1.288857 Water-30water-NPT-pos-1_03061 FINAL SINGLE POINT ENERGY -76.376039726908 Magnitude (Debye) : 1.89513 O -1.103172 -2.408091 0.776455 H -1.845961 -1.888820 1.092039 H -1.137203 -3.228220 1.281717 Water-30water-NPT-pos-1_03062 FINAL SINGLE POINT ENERGY -76.375651115137 Magnitude (Debye) : 1.90046 O -1.101437 -2.411521 0.769188 H -1.852600 -1.879815 1.100865 H -1.132198 -3.229555 1.272753 Water-30water-NPT-pos-1_03063 FINAL SINGLE POINT ENERGY -76.375019507647 Magnitude (Debye) : 1.90240 O -1.100030 -2.414451 0.762075 H -1.855874 -1.873896 1.106808 H -1.126592 -3.231285 1.262761 Water-30water-NPT-pos-1_03064 FINAL SINGLE POINT ENERGY -76.374892477367 Magnitude (Debye) : 1.89963 O -1.099189 -2.416626 0.755165 H -1.852081 -1.873989 1.108274 H -1.120365 -3.234443 1.252577 Water-30water-NPT-pos-1_03065 FINAL SINGLE POINT ENERGY -76.375424902867 Magnitude (Debye) : 1.89228 O -1.098960 -2.417994 0.748448 H -1.840691 -1.880701 1.105067 H -1.113402 -3.239444 1.242623 Water-30water-NPT-pos-1_03066 FINAL SINGLE POINT ENERGY -76.375952330289 Magnitude (Debye) : 1.88188 O -1.099184 -2.418731 0.741861 H -1.824450 -1.892161 1.098509 H -1.105511 -3.245804 1.232690 Water-30water-NPT-pos-1_03067 FINAL SINGLE POINT ENERGY -76.375838165283 Magnitude (Debye) : 1.87095 O -1.099521 -2.419189 0.735284 H -1.808881 -1.904352 1.091281 H -1.096505 -3.252385 1.222076 Water-30water-NPT-pos-1_03068 FINAL SINGLE POINT ENERGY -76.375460365154 Magnitude (Debye) : 1.86184 O -1.099563 -2.419763 0.728567 H -1.800398 -1.912560 1.086573 H -1.086287 -3.257973 1.210018 Water-30water-NPT-pos-1_03069 FINAL SINGLE POINT ENERGY -76.375577487561 Magnitude (Debye) : 1.85566 O -1.099057 -2.420676 0.721611 H -1.802708 -1.914113 1.086315 H -1.074913 -3.261874 1.196139 Water-30water-NPT-pos-1_03070 FINAL SINGLE POINT ENERGY -76.375779925144 Magnitude (Debye) : 1.85186 O -1.098086 -2.421828 0.714450 H -1.814036 -1.910443 1.089717 H -1.062583 -3.264233 1.180706 Water-30water-NPT-pos-1_03071 FINAL SINGLE POINT ENERGY -76.375344799660 Magnitude (Debye) : 1.84872 O -1.096994 -2.422879 0.707218 H -1.828480 -1.906018 1.093896 H -1.049546 -3.265926 1.164567 Water-30water-NPT-pos-1_03072 FINAL SINGLE POINT ENERGY -76.374603101704 Magnitude (Debye) : 1.84439 O -1.096154 -2.423464 0.700041 H -1.839757 -1.905477 1.095802 H -1.035994 -3.268058 1.148806 Water-30water-NPT-pos-1_03073 FINAL SINGLE POINT ENERGY -76.374368803844 Magnitude (Debye) : 1.83788 O -1.095807 -2.423361 0.692991 H -1.843828 -1.911683 1.093590 H -1.022010 -3.271289 1.134280 Water-30water-NPT-pos-1_03074 FINAL SINGLE POINT ENERGY -76.374814671022 Magnitude (Debye) : 1.82959 O -1.096005 -2.422581 0.686064 H -1.839878 -1.925065 1.087108 H -1.007605 -3.275359 1.121290 Water-30water-NPT-pos-1_03075 FINAL SINGLE POINT ENERGY -76.375265155940 Magnitude (Debye) : 1.82126 O -1.096590 -2.421359 0.679189 H -1.830505 -1.943584 1.077972 H -0.992778 -3.279136 1.109546 Water-30water-NPT-pos-1_03076 FINAL SINGLE POINT ENERGY -76.375111254683 Magnitude (Debye) : 1.81519 O -1.097218 -2.420080 0.672216 H -1.821247 -1.963204 1.069306 H -0.977559 -3.281164 1.098428 Water-30water-NPT-pos-1_03077 FINAL SINGLE POINT ENERGY -76.374798539228 Magnitude (Debye) : 1.81323 O -1.097476 -2.419127 0.664957 H -1.818612 -1.979384 1.064712 H -0.962007 -3.280387 1.087390 Water-30water-NPT-pos-1_03078 FINAL SINGLE POINT ENERGY -76.375070912810 Magnitude (Debye) : 1.81585 O -1.097132 -2.418678 0.657298 H -1.826211 -1.989646 1.066172 H -0.946170 -3.276664 1.076300 Water-30water-NPT-pos-1_03079 FINAL SINGLE POINT ENERGY -76.375413775047 Magnitude (Debye) : 1.82199 O -1.096319 -2.418602 0.649288 H -1.841847 -1.995196 1.072439 H -0.930026 -3.270869 1.065580 Water-30water-NPT-pos-1_03080 FINAL SINGLE POINT ENERGY -76.375095959982 Magnitude (Debye) : 1.82940 O -1.095452 -2.418571 0.641106 H -1.859097 -1.999656 1.079881 H -0.913431 -3.264488 1.056041 Water-30water-NPT-pos-1_03081 FINAL SINGLE POINT ENERGY -76.374513399167 Magnitude (Debye) : 1.83555 O -1.094970 -2.418268 0.632935 H -1.871361 -2.006517 1.084760 H -0.896127 -3.258852 1.048489 Water-30water-NPT-pos-1_03082 FINAL SINGLE POINT ENERGY -76.374456501888 Magnitude (Debye) : 1.83876 O -1.095156 -2.417545 0.624899 H -1.874587 -2.017621 1.084804 H -0.877887 -3.254389 1.043308 Water-30water-NPT-pos-1_03083 FINAL SINGLE POINT ENERGY -76.374995423213 Magnitude (Debye) : 1.83884 O -1.096072 -2.416468 0.617037 H -1.868242 -2.032811 1.079788 H -0.858655 -3.250348 1.040222 Water-30water-NPT-pos-1_03084 FINAL SINGLE POINT ENERGY -76.375414631715 Magnitude (Debye) : 1.83691 O -1.097541 -2.415288 0.609292 H -1.855427 -2.050060 1.071616 H -0.838593 -3.245192 1.038406 Water-30water-NPT-pos-1_03085 FINAL SINGLE POINT ENERGY -76.375201309081 Magnitude (Debye) : 1.83486 O -1.099186 -2.414338 0.601508 H -1.842229 -2.065990 1.063980 H -0.817994 -3.237375 1.036827 Water-30water-NPT-pos-1_03086 FINAL SINGLE POINT ENERGY -76.374919791327 Magnitude (Debye) : 1.83436 O -1.100577 -2.413905 0.593482 H -1.835426 -2.077125 1.061013 H -0.797136 -3.226067 1.034669 Water-30water-NPT-pos-1_03087 FINAL SINGLE POINT ENERGY -76.375248615795 Magnitude (Debye) : 1.83612 O -1.101500 -2.414072 0.585101 H -1.838411 -2.081841 1.064792 H -0.776144 -3.211500 1.031658 Water-30water-NPT-pos-1_03088 FINAL SINGLE POINT ENERGY -76.375579500105 Magnitude (Debye) : 1.83953 O -1.102125 -2.414670 0.576448 H -1.848621 -2.081424 1.073607 H -0.754913 -3.194868 1.028173 Water-30water-NPT-pos-1_03089 FINAL SINGLE POINT ENERGY -76.375231600982 Magnitude (Debye) : 1.84287 O -1.102885 -2.415387 0.567745 H -1.859645 -2.078956 1.083169 H -0.733141 -3.177805 1.025046 Water-30water-NPT-pos-1_03090 FINAL SINGLE POINT ENERGY -76.374641300405 Magnitude (Debye) : 1.84421 O -1.104203 -2.415946 0.559217 H -1.865315 -2.077383 1.089264 H -0.710504 -3.161573 1.023113 Water-30water-NPT-pos-1_03091 FINAL SINGLE POINT ENERGY -76.374539970994 Magnitude (Debye) : 1.84247 O -1.106318 -2.416219 0.551010 H -1.862189 -2.078375 1.089491 H -0.686930 -3.146404 1.022724 Water-30water-NPT-pos-1_03092 FINAL SINGLE POINT ENERGY -76.374929690770 Magnitude (Debye) : 1.83797 O -1.109224 -2.416264 0.543168 H -1.850299 -2.082003 1.083847 H -0.662790 -3.131406 1.023527 Water-30water-NPT-pos-1_03093 FINAL SINGLE POINT ENERGY -76.375140530459 Magnitude (Debye) : 1.83233 O -1.112681 -2.416292 0.535619 H -1.833070 -2.086768 1.074744 H -0.638848 -3.115070 1.024621 Water-30water-NPT-pos-1_03094 FINAL SINGLE POINT ENERGY -76.374810342886 Magnitude (Debye) : 1.82770 O -1.116274 -2.416591 0.528175 H -1.816471 -2.089949 1.066482 H -0.615978 -3.096001 1.024972 Water-30water-NPT-pos-1_03095 FINAL SINGLE POINT ENERGY -76.374580387376 Magnitude (Debye) : 1.82594 O -1.119583 -2.417403 0.520613 H -1.806613 -2.088699 1.063553 H -0.594839 -3.073491 1.023886 Water-30water-NPT-pos-1_03096 FINAL SINGLE POINT ENERGY -76.374973918279 Magnitude (Debye) : 1.82790 O -1.122430 -2.418796 0.512823 H -1.806067 -2.081806 1.067808 H -0.575606 -3.047714 1.021348 Water-30water-NPT-pos-1_03097 FINAL SINGLE POINT ENERGY -76.375293132735 Magnitude (Debye) : 1.83313 O -1.125004 -2.420613 0.504915 H -1.812101 -2.070694 1.076866 H -0.557874 -3.019598 1.018092 Water-30water-NPT-pos-1_03098 FINAL SINGLE POINT ENERGY -76.374968484936 Magnitude (Debye) : 1.84013 O -1.127713 -2.422571 0.497125 H -1.818993 -2.058442 1.085778 H -0.540787 -2.990418 1.015360 Water-30water-NPT-pos-1_03099 FINAL SINGLE POINT ENERGY -76.374482383557 Magnitude (Debye) : 1.84703 O -1.130944 -2.424415 0.489679 H -1.821589 -2.048008 1.089908 H -0.523402 -2.961207 1.014394 Water-30water-NPT-pos-1_03100 FINAL SINGLE POINT ENERGY -76.374515835679 Magnitude (Debye) : 1.85260 O -1.134897 -2.426024 0.482709 H -1.817261 -2.041091 1.086680 H -0.505212 -2.932255 1.015853 Water-30water-NPT-pos-1_03101 FINAL SINGLE POINT ENERGY -76.375010352372 Magnitude (Debye) : 1.85682 O -1.139533 -2.427448 0.476248 H -1.806413 -2.037730 1.076129 H -0.486522 -2.903020 1.019469 Water-30water-NPT-pos-1_03102 FINAL SINGLE POINT ENERGY -76.375273680083 Magnitude (Debye) : 1.86068 O -1.144588 -2.428889 0.470220 H -1.792332 -2.036256 1.060843 H -0.468401 -2.872504 1.024161 Water-30water-NPT-pos-1_03103 FINAL SINGLE POINT ENERGY -76.374970568660 Magnitude (Debye) : 1.86563 O -1.149640 -2.430630 0.464455 H -1.780363 -2.033633 1.045278 H -0.452262 -2.839808 1.028490 Water-30water-NPT-pos-1_03104 FINAL SINGLE POINT ENERGY -76.374729199133 Magnitude (Debye) : 1.87280 O -1.154275 -2.432923 0.458766 H -1.775805 -2.026664 1.033884 H -0.439356 -2.804561 1.031215 Water-30water-NPT-pos-1_03105 FINAL SINGLE POINT ENERGY -76.375067262953 Magnitude (Debye) : 1.88241 O -1.158305 -2.435844 0.453097 H -1.780858 -2.013997 1.028285 H -0.430367 -2.767029 1.031722 Water-30water-NPT-pos-1_03106 FINAL SINGLE POINT ENERGY -76.375393614213 Magnitude (Debye) : 1.89349 O -1.161875 -2.439229 0.447597 H -1.793241 -1.997298 1.025997 H -0.425190 -2.727992 1.030201 Water-30water-NPT-pos-1_03107 FINAL SINGLE POINT ENERGY -76.375162769700 Magnitude (Debye) : 1.90413 O -1.165348 -2.442771 0.442512 H -1.808079 -1.980224 1.022258 H -0.422920 -2.688541 1.027559 Water-30water-NPT-pos-1_03108 FINAL SINGLE POINT ENERGY -76.374756390720 Magnitude (Debye) : 1.91212 O -1.169111 -2.446163 0.438035 H -1.820839 -1.966399 1.012822 H -0.422144 -2.649791 1.025079 Water-30water-NPT-pos-1_03109 FINAL SINGLE POINT ENERGY -76.374806961790 Magnitude (Debye) : 1.91587 O -1.173421 -2.449202 0.434237 H -1.829013 -1.958057 0.995545 H -0.421535 -2.612618 1.023902 Water-30water-NPT-pos-1_03110 FINAL SINGLE POINT ENERGY -76.375338072459 Magnitude (Debye) : 1.91491 O -1.178337 -2.451838 0.431083 H -1.832635 -1.955527 0.970740 H -0.420494 -2.577583 1.024515 Water-30water-NPT-pos-1_03111 FINAL SINGLE POINT ENERGY -76.375747802567 Magnitude (Debye) : 1.90997 O -1.183695 -2.454171 0.428455 H -1.834275 -1.957141 0.940963 H -0.419488 -2.545034 1.026534 Water-30water-NPT-pos-1_03112 FINAL SINGLE POINT ENERGY -76.375605203018 Magnitude (Debye) : 1.90269 O -1.189146 -2.456415 0.426183 H -1.838472 -1.959587 0.910258 H -0.419818 -2.515260 1.028948 Water-30water-NPT-pos-1_03113 FINAL SINGLE POINT ENERGY -76.375328824653 Magnitude (Debye) : 1.89489 O -1.194303 -2.458791 0.424098 H -1.850034 -1.959230 0.882573 H -0.422982 -2.488569 1.030681 Water-30water-NPT-pos-1_03114 FINAL SINGLE POINT ENERGY -76.375451973948 Magnitude (Debye) : 1.88767 O -1.198956 -2.461385 0.422125 H -1.871203 -1.954343 0.859674 H -0.429993 -2.465228 1.031158 Water-30water-NPT-pos-1_03115 FINAL SINGLE POINT ENERGY -76.375565299417 Magnitude (Debye) : 1.88104 O -1.203219 -2.464073 0.420323 H -1.899829 -1.946529 0.840292 H -0.440944 -2.445385 1.030639 Water-30water-NPT-pos-1_03116 FINAL SINGLE POINT ENERGY -76.375155043289 Magnitude (Debye) : 1.87405 O -1.207464 -2.466587 0.418793 H -1.930666 -1.939667 0.821506 H -0.454919 -2.429010 1.030259 Water-30water-NPT-pos-1_03117 FINAL SINGLE POINT ENERGY -76.374529186731 Magnitude (Debye) : 1.86539 O -1.212122 -2.468676 0.417584 H -1.958299 -1.937633 0.800754 H -0.470315 -2.415903 1.031716 Water-30water-NPT-pos-1_03118 FINAL SINGLE POINT ENERGY -76.374343771166 Magnitude (Debye) : 1.85408 O -1.217506 -2.470189 0.416663 H -1.979265 -1.942726 0.776889 H -0.485542 -2.405783 1.036668 Water-30water-NPT-pos-1_03119 FINAL SINGLE POINT ENERGY -76.374733026198 Magnitude (Debye) : 1.84005 O -1.223705 -2.471116 0.415952 H -1.992956 -1.955111 0.750320 H -0.499840 -2.398414 1.046011 Water-30water-NPT-pos-1_03120 FINAL SINGLE POINT ENERGY -76.375117326054 Magnitude (Debye) : 1.82453 O -1.230541 -2.471586 0.415377 H -2.001789 -1.972840 0.722740 H -0.513744 -2.393709 1.059458 Water-30water-NPT-pos-1_03121 FINAL SINGLE POINT ENERGY -76.374944866480 Magnitude (Debye) : 1.80972 O -1.237608 -2.471824 0.414877 H -2.010713 -1.992352 0.696599 H -0.528815 -2.391712 1.075695 Water-30water-NPT-pos-1_03122 FINAL SINGLE POINT ENERGY -76.374494758906 Magnitude (Debye) : 1.79798 O -1.244424 -2.472072 0.414419 H -2.025451 -2.009785 0.674275 H -0.546874 -2.392461 1.093042 Water-30water-NPT-pos-1_03123 FINAL SINGLE POINT ENERGY -76.374367980166 Magnitude (Debye) : 1.79113 O -1.250678 -2.472455 0.414009 H -2.049269 -2.023033 0.656981 H -0.569212 -2.395865 1.110205 Water-30water-NPT-pos-1_03124 FINAL SINGLE POINT ENERGY -76.374361533688 Magnitude (Debye) : 1.79004 O -1.256427 -2.472912 0.413696 H -2.080482 -2.033023 0.644258 H -0.596144 -2.401660 1.126796 Water-30water-NPT-pos-1_03125 FINAL SINGLE POINT ENERGY -76.374003202667 Magnitude (Debye) : 1.79450 O -1.262033 -2.473250 0.413526 H -2.113492 -2.042782 0.634606 H -0.626981 -2.409484 1.143433 Water-30water-NPT-pos-1_03126 FINAL SINGLE POINT ENERGY -76.373523806888 Magnitude (Debye) : 1.80324 O -1.267940 -2.473273 0.413500 H -2.142147 -2.055374 0.626494 H -0.660375 -2.418997 1.161402 Water-30water-NPT-pos-1_03127 FINAL SINGLE POINT ENERGY -76.373553031117 Magnitude (Debye) : 1.81466 O -1.274467 -2.472855 0.413592 H -2.162346 -2.072538 0.618935 H -0.694966 -2.429988 1.181940 Water-30water-NPT-pos-1_03128 FINAL SINGLE POINT ENERGY -76.374266658066 Magnitude (Debye) : 1.82771 O -1.281702 -2.471971 0.413796 H -2.173108 -2.094305 0.611597 H -0.730013 -2.442424 1.205374 Water-30water-NPT-pos-1_03129 FINAL SINGLE POINT ENERGY -76.375123206235 Magnitude (Debye) : 1.84222 O -1.289481 -2.470692 0.414163 H -2.176779 -2.119190 0.604724 H -0.765608 -2.456401 1.230662 Water-30water-NPT-pos-1_03130 FINAL SINGLE POINT ENERGY -76.375481507550 Magnitude (Debye) : 1.85858 O -1.297426 -2.469168 0.414791 H -2.178613 -2.144655 0.598968 H -0.802328 -2.472030 1.255651 Water-30water-NPT-pos-1_03131 FINAL SINGLE POINT ENERGY -76.375421434470 Magnitude (Debye) : 1.87715 O -1.305080 -2.467559 0.415790 H -2.185144 -2.167987 0.595029 H -0.840629 -2.489329 1.277925 Water-30water-NPT-pos-1_03132 FINAL SINGLE POINT ENERGY -76.375527169324 Magnitude (Debye) : 1.89776 O -1.312136 -2.465957 0.417249 H -2.200955 -2.187525 0.593055 H -0.880384 -2.508195 1.295740 Water-30water-NPT-pos-1_03133 FINAL SINGLE POINT ENERGY -76.375760786216 Magnitude (Debye) : 1.91925 O -1.318640 -2.464338 0.419233 H -2.225653 -2.203451 0.592164 H -0.920786 -2.528472 1.308638 Water-30water-NPT-pos-1_03134 FINAL SINGLE POINT ENERGY -76.375591129241 Magnitude (Debye) : 1.93940 O -1.324968 -2.462587 0.421764 H -2.254153 -2.217279 0.590656 H -0.960507 -2.550045 1.317537 Water-30water-NPT-pos-1_03135 FINAL SINGLE POINT ENERGY -76.375052700649 Magnitude (Debye) : 1.95541 O -1.331598 -2.460575 0.424805 H -2.279909 -2.230599 0.586757 H -0.998035 -2.572894 1.324287 Water-30water-NPT-pos-1_03136 FINAL SINGLE POINT ENERGY -76.374737493836 Magnitude (Debye) : 1.96488 O -1.338889 -2.458213 0.428288 H -2.297970 -2.244233 0.579248 H -1.032111 -2.597039 1.330800 Water-30water-NPT-pos-1_03137 FINAL SINGLE POINT ENERGY -76.375002036083 Magnitude (Debye) : 1.96646 O -1.346968 -2.455483 0.432160 H -2.306479 -2.258059 0.567683 H -1.062049 -2.622397 1.338057 Water-30water-NPT-pos-1_03138 FINAL SINGLE POINT ENERGY -76.375540174507 Magnitude (Debye) : 1.96004 O -1.355705 -2.452456 0.436429 H -2.307081 -2.271211 0.552316 H -1.087863 -2.648635 1.345582 Water-30water-NPT-pos-1_03139 FINAL SINGLE POINT ENERGY -76.375782345107 Magnitude (Debye) : 1.94676 O -1.364737 -2.449266 0.441143 H -2.304625 -2.282378 0.533877 H -1.110108 -2.675102 1.351749 Water-30water-NPT-pos-1_03140 FINAL SINGLE POINT ENERGY -76.375688698611 Magnitude (Debye) : 1.92867 O -1.373576 -2.446070 0.446357 H -2.305699 -2.290221 0.513223 H -1.129592 -2.700955 1.354721 Water-30water-NPT-pos-1_03141 FINAL SINGLE POINT ENERGY -76.375745929571 Magnitude (Debye) : 1.90801 O -1.381822 -2.442981 0.452084 H -2.315464 -2.293943 0.490981 H -1.147136 -2.725440 1.353439 Water-30water-NPT-pos-1_03142 FINAL SINGLE POINT ENERGY -76.375932388893 Magnitude (Debye) : 1.88650 O -1.389389 -2.440025 0.458268 H -2.334220 -2.293752 0.467484 H -1.163438 -2.748186 1.348219 Water-30water-NPT-pos-1_03143 FINAL SINGLE POINT ENERGY -76.375643162499 Magnitude (Debye) : 1.86514 O -1.396530 -2.437127 0.464756 H -2.357043 -2.290783 0.443139 H -1.179021 -2.769387 1.340801 Water-30water-NPT-pos-1_03144 FINAL SINGLE POINT ENERGY -76.374805621156 Magnitude (Debye) : 1.84429 O -1.403634 -2.434159 0.471318 H -2.376956 -2.286492 0.418761 H -1.194297 -2.789725 1.333752 Water-30water-NPT-pos-1_03145 FINAL SINGLE POINT ENERGY -76.374088129399 Magnitude (Debye) : 1.82397 O -1.410991 -2.430995 0.477725 H -2.388381 -2.282079 0.395478 H -1.209737 -2.809985 1.329346 Water-30water-NPT-pos-1_03146 FINAL SINGLE POINT ENERGY -76.374012461971 Magnitude (Debye) : 1.80452 O -1.418671 -2.427568 0.483846 H -2.388976 -2.278220 0.374357 H -1.226063 -2.830516 1.328422 Water-30water-NPT-pos-1_03147 FINAL SINGLE POINT ENERGY -76.374342277826 Magnitude (Debye) : 1.78711 O -1.426499 -2.423905 0.489698 H -2.380183 -2.275031 0.356002 H -1.244295 -2.850916 1.329990 Water-30water-NPT-pos-1_03148 FINAL SINGLE POINT ENERGY -76.374460575250 Magnitude (Debye) : 1.77382 O -1.434087 -2.420120 0.495420 H -2.366997 -2.272096 0.340256 H -1.265517 -2.870208 1.331876 Water-30water-NPT-pos-1_03149 FINAL SINGLE POINT ENERGY -76.374251753348 Magnitude (Debye) : 1.76705 O -1.440932 -2.416358 0.501198 H -2.356621 -2.268614 0.326140 H -1.290534 -2.887404 1.331929 Water-30water-NPT-pos-1_03150 FINAL SINGLE POINT ENERGY -76.374304229677 Magnitude (Debye) : 1.76887 O -1.446627 -2.412723 0.507166 H -2.355263 -2.263838 0.312347 H -1.319647 -2.902085 1.329070 Water-30water-NPT-pos-1_03151 FINAL SINGLE POINT ENERGY -76.374756461002 Magnitude (Debye) : 1.78048 O -1.451098 -2.409219 0.513319 H -2.364255 -2.257682 0.298203 H -1.352643 -2.914727 1.323751 Water-30water-NPT-pos-1_03152 FINAL SINGLE POINT ENERGY -76.374986326254 Magnitude (Debye) : 1.80134 O -1.454651 -2.405747 0.519499 H -2.379161 -2.250873 0.284240 H -1.388979 -2.926587 1.317656 Water-30water-NPT-pos-1_03153 FINAL SINGLE POINT ENERGY -76.374818095306 Magnitude (Debye) : 1.82864 O -1.457758 -2.402164 0.525488 H -2.392933 -2.244447 0.271732 H -1.427994 -2.939083 1.312696 Water-30water-NPT-pos-1_03154 FINAL SINGLE POINT ENERGY -76.374753593480 Magnitude (Debye) : 1.85832 O -1.460812 -2.398378 0.531145 H -2.399679 -2.239127 0.261790 H -1.469033 -2.952924 1.309733 Water-30water-NPT-pos-1_03155 FINAL SINGLE POINT ENERGY -76.375123909117 Magnitude (Debye) : 1.88663 O -1.464015 -2.394409 0.536491 H -2.396655 -2.235029 0.254720 H -1.511364 -2.967552 1.307896 Water-30water-NPT-pos-1_03156 FINAL SINGLE POINT ENERGY -76.375643940343 Magnitude (Debye) : 1.91108 O -1.467361 -2.390392 0.541703 H -2.384794 -2.231580 0.249743 H -1.554034 -2.981361 1.305070 Water-30water-NPT-pos-1_03157 FINAL SINGLE POINT ENERGY -76.375816958383 Magnitude (Debye) : 1.93062 O -1.470667 -2.386531 0.547035 H -2.368369 -2.227581 0.244966 H -1.595841 -2.992533 1.299105 Water-30water-NPT-pos-1_03158 FINAL SINGLE POINT ENERGY -76.375619680773 Magnitude (Debye) : 1.94561 O -1.473637 -2.383023 0.552726 H -2.353569 -2.221427 0.237731 H -1.635518 -2.999922 1.288906 Water-30water-NPT-pos-1_03159 FINAL SINGLE POINT ENERGY -76.375537946794 Magnitude (Debye) : 1.95734 O -1.476025 -2.379978 0.558905 H -2.345561 -2.211639 0.225586 H -1.672062 -3.003589 1.274926 Water-30water-NPT-pos-1_03160 FINAL SINGLE POINT ENERGY -76.375661067539 Magnitude (Debye) : 1.96697 O -1.477819 -2.377377 0.565507 H -2.345173 -2.197572 0.207669 H -1.705049 -3.004881 1.259032 Water-30water-NPT-pos-1_03161 FINAL SINGLE POINT ENERGY -76.375491395875 Magnitude (Debye) : 1.97433 O -1.479278 -2.375072 0.572280 H -2.348242 -2.179753 0.185344 H -1.734744 -3.005975 1.243811 Water-30water-NPT-pos-1_03162 FINAL SINGLE POINT ENERGY -76.374961702706 Magnitude (Debye) : 1.97777 O -1.480776 -2.372868 0.578900 H -2.348416 -2.159525 0.161427 H -1.761850 -3.008927 1.231483 Water-30water-NPT-pos-1_03163 FINAL SINGLE POINT ENERGY -76.374614229607 Magnitude (Debye) : 1.97504 O -1.482616 -2.370622 0.585126 H -2.340463 -2.138416 0.138833 H -1.786995 -3.014604 1.222848 Water-30water-NPT-pos-1_03164 FINAL SINGLE POINT ENERGY -76.374823508929 Magnitude (Debye) : 1.96454 O -1.484946 -2.368310 0.590888 H -2.322036 -2.117631 0.119559 H -1.810342 -3.022190 1.216955 Water-30water-NPT-pos-1_03165 FINAL SINGLE POINT ENERGY -76.375395464632 Magnitude (Debye) : 1.94616 O -1.487740 -2.366030 0.596281 H -2.294072 -2.097755 0.104156 H -1.831635 -3.029677 1.211739 Water-30water-NPT-pos-1_03166 FINAL SINGLE POINT ENERGY -76.375837390764 Magnitude (Debye) : 1.92160 O -1.490798 -2.363944 0.601515 H -2.260412 -2.078542 0.091512 H -1.850587 -3.034939 1.205107 Water-30water-NPT-pos-1_03167 FINAL SINGLE POINT ENERGY -76.375905803300 Magnitude (Debye) : 1.89432 O -1.493787 -2.362216 0.606834 H -2.226627 -2.058944 0.079104 H -1.867320 -3.036717 1.195812 Water-30water-NPT-pos-1_03168 FINAL SINGLE POINT ENERGY -76.375852853781 Magnitude (Debye) : 1.86876 O -1.496359 -2.360931 0.612414 H -2.197807 -2.037698 0.064175 H -1.882620 -3.035154 1.183846 Water-30water-NPT-pos-1_03169 FINAL SINGLE POINT ENERGY -76.375839886744 Magnitude (Debye) : 1.84920 O -1.498305 -2.360024 0.618250 H -2.175995 -2.014478 0.045721 H -1.897974 -3.031791 1.170333 Water-30water-NPT-pos-1_03170 FINAL SINGLE POINT ENERGY -76.375619701902 Magnitude (Debye) : 1.83816 O -1.499632 -2.359275 0.624118 H -2.159391 -1.990665 0.025636 H -1.915273 -3.028938 1.156913 Water-30water-NPT-pos-1_03171 FINAL SINGLE POINT ENERGY -76.375187173359 Magnitude (Debye) : 1.83549 O -1.500491 -2.358414 0.629701 H -2.144158 -1.968826 0.007711 H -1.936124 -3.028479 1.144775 Water-30water-NPT-pos-1_03172 FINAL SINGLE POINT ENERGY -76.374930849754 Magnitude (Debye) : 1.83909 O -1.501068 -2.357269 0.634779 H -2.126942 -1.951434 -0.004474 H -1.961030 -3.030680 1.133792 Water-30water-NPT-pos-1_03173 FINAL SINGLE POINT ENERGY -76.375062407862 Magnitude (Debye) : 1.84667 O -1.501516 -2.355856 0.639327 H -2.106311 -1.939834 -0.009127 H -1.989054 -3.033910 1.122484 Water-30water-NPT-pos-1_03174 FINAL SINGLE POINT ENERGY -76.375367927033 Magnitude (Debye) : 1.85686 O -1.501909 -2.354350 0.643506 H -2.083096 -1.933723 -0.006937 H -2.018256 -3.035549 1.108856 Water-30water-NPT-pos-1_03175 FINAL SINGLE POINT ENERGY -76.375507519895 Magnitude (Debye) : 1.86942 O -1.502218 -2.353021 0.647602 H -2.060054 -1.931082 -0.001046 H -2.046546 -3.033321 1.091426 Water-30water-NPT-pos-1_03176 FINAL SINGLE POINT ENERGY -76.375494822199 Magnitude (Debye) : 1.88509 O -1.502315 -2.352124 0.651922 H -2.040832 -1.928729 0.003882 H -2.072447 -3.026272 1.069850 Water-30water-NPT-pos-1_03177 FINAL SINGLE POINT ENERGY -76.375672538727 Magnitude (Debye) : 1.90495 O -1.502064 -2.351792 0.656658 H -2.028094 -1.923724 0.003799 H -2.095564 -3.015135 1.045024 Water-30water-NPT-pos-1_03178 FINAL SINGLE POINT ENERGY -76.375943224594 Magnitude (Debye) : 1.92934 O -1.501433 -2.351944 0.661750 H -2.021674 -1.915052 -0.002254 H -2.116662 -3.002101 1.018743 Water-30water-NPT-pos-1_03179 FINAL SINGLE POINT ENERGY -76.375810960335 Magnitude (Debye) : 1.95663 O -1.500528 -2.352310 0.666894 H -2.018466 -1.904078 -0.011607 H -2.137215 -2.990034 0.993067 Water-30water-NPT-pos-1_03180 FINAL SINGLE POINT ENERGY -76.375257277922 Magnitude (Debye) : 1.98320 O -1.499546 -2.352589 0.671718 H -2.014221 -1.893315 -0.019940 H -2.158428 -2.981259 0.969563 Water-30water-NPT-pos-1_03181 FINAL SINGLE POINT ENERGY -76.374749756932 Magnitude (Debye) : 2.00488 O -1.498720 -2.352608 0.675962 H -2.005506 -1.884849 -0.023720 H -2.180202 -2.976532 0.948851 Water-30water-NPT-pos-1_03182 FINAL SINGLE POINT ENERGY -76.374533418651 Magnitude (Debye) : 2.01839 O -1.498267 -2.352390 0.679554 H -1.990722 -1.879412 -0.021590 H -2.200874 -2.974905 0.930704 Water-30water-NPT-pos-1_03183 FINAL SINGLE POINT ENERGY -76.374465257083 Magnitude (Debye) : 2.02218 O -1.498323 -2.352116 0.682612 H -1.970326 -1.876085 -0.014775 H -2.218000 -2.974524 0.914538 Water-30water-NPT-pos-1_03184 FINAL SINGLE POINT ENERGY -76.374363542795 Magnitude (Debye) : 2.01665 O -1.498888 -2.352048 0.685384 H -1.946483 -1.872477 -0.006777 H -2.229528 -2.973684 0.899884 Water-30water-NPT-pos-1_03185 FINAL SINGLE POINT ENERGY -76.374419731645 Magnitude (Debye) : 2.00393 O -1.499833 -2.352431 0.688168 H -1.922091 -1.865532 -0.002137 H -2.234670 -2.971550 0.886581 Water-30water-NPT-pos-1_03186 FINAL SINGLE POINT ENERGY -76.374935269940 Magnitude (Debye) : 1.98693 O -1.500973 -2.353374 0.691161 H -1.899221 -1.853137 -0.004089 H -2.234247 -2.968436 0.874754 Water-30water-NPT-pos-1_03187 FINAL SINGLE POINT ENERGY -76.375612039261 Magnitude (Debye) : 1.96814 O -1.502152 -2.354754 0.694331 H -1.877952 -1.835746 -0.012372 H -2.230556 -2.965711 0.864663 Water-30water-NPT-pos-1_03188 FINAL SINGLE POINT ENERGY -76.375854510942 Magnitude (Debye) : 1.94887 O -1.503264 -2.356252 0.697438 H -1.856743 -1.816460 -0.023302 H -2.226710 -2.965291 0.856485 Water-30water-NPT-pos-1_03189 FINAL SINGLE POINT ENERGY -76.375692636532 Magnitude (Debye) : 1.92915 O -1.504245 -2.357519 0.700196 H -1.833864 -1.799381 -0.032107 H -2.225431 -2.968696 0.850071 Water-30water-NPT-pos-1_03190 FINAL SINGLE POINT ENERGY -76.375570977654 Magnitude (Debye) : 1.90857 O -1.505080 -2.358351 0.702429 H -1.808492 -1.787763 -0.035323 H -2.227808 -2.976034 0.844785 Water-30water-NPT-pos-1_03191 FINAL SINGLE POINT ENERGY -76.375578970042 Magnitude (Debye) : 1.88729 O -1.505807 -2.358780 0.704148 H -1.781058 -1.782950 -0.032050 H -2.232902 -2.985682 0.839587 Water-30water-NPT-pos-1_03192 FINAL SINGLE POINT ENERGY -76.375424689295 Magnitude (Debye) : 1.86659 O -1.506474 -2.359042 0.705551 H -1.753052 -1.784024 -0.024240 H -2.238522 -2.994958 0.833339 Water-30water-NPT-pos-1_03193 FINAL SINGLE POINT ENERGY -76.374982544401 Magnitude (Debye) : 1.84876 O -1.507090 -2.359479 0.706967 H -1.726553 -1.788104 -0.016215 H -2.242489 -3.001267 0.825130 Water-30water-NPT-pos-1_03194 FINAL SINGLE POINT ENERGY -76.374687221180 Magnitude (Debye) : 1.83649 O -1.507605 -2.360404 0.708746 H -1.703486 -1.791559 -0.013075 H -2.243614 -3.003035 0.814469 Water-30water-NPT-pos-1_03195 FINAL SINGLE POINT ENERGY -76.374983502716 Magnitude (Debye) : 1.83214 O -1.507937 -2.361938 0.711087 H -1.684786 -1.792159 -0.017991 H -2.242147 -3.000168 0.801312 Water-30water-NPT-pos-1_03196 FINAL SINGLE POINT ENERGY -76.375497158574 Magnitude (Debye) : 1.83697 O -1.507994 -2.363911 0.713914 H -1.670064 -1.790704 -0.030113 H -2.239742 -2.994060 0.785972 Water-30water-NPT-pos-1_03197 FINAL SINGLE POINT ENERGY -76.375647006005 Magnitude (Debye) : 1.85036 O -1.507684 -2.365943 0.716937 H -1.658069 -1.790405 -0.045244 H -2.238922 -2.987109 0.768956 Water-30water-NPT-pos-1_03198 FINAL SINGLE POINT ENERGY -76.375548063424 Magnitude (Debye) : 1.86984 O -1.506942 -2.367655 0.719824 H -1.647419 -1.794716 -0.058496 H -2.241965 -2.981692 0.750798 Water-30water-NPT-pos-1_03199 FINAL SINGLE POINT ENERGY -76.375603771474 Magnitude (Debye) : 1.89220 O -1.505793 -2.368848 0.722355 H -1.637029 -1.805568 -0.066603 H -2.249564 -2.978956 0.731992 Water-30water-NPT-pos-1_03200 FINAL SINGLE POINT ENERGY -76.375755715162 Magnitude (Debye) : 1.91469 O -1.504374 -2.369580 0.724478 H -1.626231 -1.822708 -0.068996 H -2.260228 -2.978270 0.713089 Water-30water-NPT-pos-1_03201 FINAL SINGLE POINT ENERGY -76.375602548477 Magnitude (Debye) : 1.93541 O -1.502893 -2.370112 0.726307 H -1.614745 -1.843809 -0.067927 H -2.270985 -2.977784 0.694855 Water-30water-NPT-pos-1_03202 FINAL SINGLE POINT ENERGY -76.375117144114 Magnitude (Debye) : 1.95328 O -1.501544 -2.370785 0.728066 H -1.602520 -1.865223 -0.067730 H -2.278802 -2.975563 0.678267 Water-30water-NPT-pos-1_03203 FINAL SINGLE POINT ENERGY -76.374827318877 Magnitude (Debye) : 1.96783 O -1.500445 -2.371864 0.729984 H -1.589455 -1.883448 -0.072876 H -2.281797 -2.970496 0.664346 Water-30water-NPT-pos-1_03204 FINAL SINGLE POINT ENERGY -76.375053574271 Magnitude (Debye) : 1.97873 O -1.499623 -2.373413 0.732131 H -1.575122 -1.896885 -0.085234 H -2.279846 -2.962721 0.653918 Water-30water-NPT-pos-1_03205 FINAL SINGLE POINT ENERGY -76.375353504522 Magnitude (Debye) : 1.98531 O -1.499005 -2.375254 0.734342 H -1.558799 -1.906526 -0.102605 H -2.274637 -2.953640 0.647426 Water-30water-NPT-pos-1_03206 FINAL SINGLE POINT ENERGY -76.375290327514 Magnitude (Debye) : 1.98653 O -1.498436 -2.377061 0.736311 H -1.539825 -1.914941 -0.120054 H -2.269186 -2.945536 0.644871 Water-30water-NPT-pos-1_03207 FINAL SINGLE POINT ENERGY -76.375122861646 Magnitude (Debye) : 1.98137 O -1.497730 -2.378528 0.737754 H -1.517930 -1.924653 -0.132645 H -2.266692 -2.940711 0.645922 Water-30water-NPT-pos-1_03208 FINAL SINGLE POINT ENERGY -76.375301857103 Magnitude (Debye) : 1.96926 O -1.496763 -2.379499 0.738525 H -1.493314 -1.937078 -0.137491 H -2.268982 -2.940335 0.650154 Water-30water-NPT-pos-1_03209 FINAL SINGLE POINT ENERGY -76.375705143251 Magnitude (Debye) : 1.95047 O -1.495541 -2.380036 0.738656 H -1.466529 -1.952187 -0.134639 H -2.275469 -2.943690 0.657223 Water-30water-NPT-pos-1_03210 FINAL SINGLE POINT ENERGY -76.375792239270 Magnitude (Debye) : 1.92624 O -1.494189 -2.380376 0.738359 H -1.438266 -1.968632 -0.127078 H -2.283551 -2.948478 0.666831 Water-30water-NPT-pos-1_03211 FINAL SINGLE POINT ENERGY -76.375422805199 Magnitude (Debye) : 1.89861 O -1.492869 -2.380829 0.737973 H -1.409114 -1.984291 -0.119820 H -2.290075 -2.951913 0.678554 Water-30water-NPT-pos-1_03212 FINAL SINGLE POINT ENERGY -76.375083948036 Magnitude (Debye) : 1.86986 O -1.491691 -2.381634 0.737840 H -1.379501 -1.997335 -0.117716 H -2.292775 -2.951832 0.691713 Water-30water-NPT-pos-1_03213 FINAL SINGLE POINT ENERGY -76.375088249539 Magnitude (Debye) : 1.84214 O -1.490643 -2.382846 0.738124 H -1.349980 -2.007420 -0.122667 H -2.291085 -2.947351 0.705392 Water-30water-NPT-pos-1_03214 FINAL SINGLE POINT ENERGY -76.375050528164 Magnitude (Debye) : 1.81734 O -1.489562 -2.384311 0.738742 H -1.321597 -2.016042 -0.132442 H -2.286317 -2.939060 0.718554 Water-30water-NPT-pos-1_03215 FINAL SINGLE POINT ENERGY -76.374637655888 Magnitude (Debye) : 1.79691 O -1.488161 -2.385747 0.739450 H -1.295877 -2.025622 -0.142348 H -2.281272 -2.928769 0.730236 Water-30water-NPT-pos-1_03216 FINAL SINGLE POINT ENERGY -76.374158783020 Magnitude (Debye) : 1.78174 O -1.486130 -2.386879 0.740018 H -1.274341 -2.038210 -0.148028 H -2.279208 -2.918754 0.739713 Water-30water-NPT-pos-1_03217 FINAL SINGLE POINT ENERGY -76.374084339994 Magnitude (Debye) : 1.77246 O -1.483268 -2.387559 0.740340 H -1.257976 -2.054706 -0.147416 H -2.282269 -2.910620 0.746572 Water-30water-NPT-pos-1_03218 FINAL SINGLE POINT ENERGY -76.374307924868 Magnitude (Debye) : 1.76993 O -1.479588 -2.387829 0.740488 H -1.246892 -2.074678 -0.141498 H -2.290199 -2.904414 0.750678 Water-30water-NPT-pos-1_03219 FINAL SINGLE POINT ENERGY -76.374335947454 Magnitude (Debye) : 1.77508 O -1.475310 -2.387889 0.740699 H -1.240258 -2.096581 -0.134126 H -2.300431 -2.898725 0.752101 Water-30water-NPT-pos-1_03220 FINAL SINGLE POINT ENERGY -76.374173533817 Magnitude (Debye) : 1.78804 O -1.470751 -2.388000 0.741293 H -1.236609 -2.118409 -0.130706 H -2.309479 -2.891614 0.751100 Water-30water-NPT-pos-1_03221 FINAL SINGLE POINT ENERGY -76.374373280834 Magnitude (Debye) : 1.80774 O -1.466179 -2.388355 0.742505 H -1.234600 -2.138670 -0.135494 H -2.314538 -2.881612 0.748123 Water-30water-NPT-pos-1_03222 FINAL SINGLE POINT ENERGY -76.375045499570 Magnitude (Debye) : 1.83231 O -1.461689 -2.388989 0.744308 H -1.233792 -2.157142 -0.148754 H -2.314493 -2.868271 0.743771 Water-30water-NPT-pos-1_03223 FINAL SINGLE POINT ENERGY -76.375599066824 Magnitude (Debye) : 1.85945 O -1.457187 -2.389790 0.746396 H -1.234689 -2.174695 -0.166404 H -2.310257 -2.852292 0.738742 Water-30water-NPT-pos-1_03224 FINAL SINGLE POINT ENERGY -76.375683765510 Magnitude (Debye) : 1.88654 O -1.452458 -2.390581 0.748348 H -1.237991 -2.192399 -0.182551 H -2.304480 -2.835297 0.733784 Water-30water-NPT-pos-1_03225 FINAL SINGLE POINT ENERGY -76.375593299632 Magnitude (Debye) : 1.91129 O -1.447279 -2.391204 0.749814 H -1.243871 -2.210814 -0.192452 H -2.300554 -2.819226 0.729664 Water-30water-NPT-pos-1_03226 FINAL SINGLE POINT ENERGY -76.375693058456 Magnitude (Debye) : 1.93223 O -1.441535 -2.391597 0.750626 H -1.251713 -2.229791 -0.194219 H -2.301005 -2.805471 0.727164 Water-30water-NPT-pos-1_03227 FINAL SINGLE POINT ENERGY -76.375861185435 Magnitude (Debye) : 1.94882 O -1.435307 -2.391814 0.750821 H -1.260205 -2.248583 -0.189297 H -2.306043 -2.794185 0.727076 Water-30water-NPT-pos-1_03228 FINAL SINGLE POINT ENERGY -76.375695269662 Magnitude (Debye) : 1.96100 O -1.428849 -2.392004 0.750617 H -1.267656 -2.266107 -0.181990 H -2.313438 -2.784304 0.730144 Water-30water-NPT-pos-1_03229 FINAL SINGLE POINT ENERGY -76.375290765461 Magnitude (Debye) : 1.96862 O -1.422481 -2.392338 0.750322 H -1.272466 -2.281317 -0.177839 H -2.319810 -2.774224 0.736920 Water-30water-NPT-pos-1_03230 FINAL SINGLE POINT ENERGY -76.375184378435 Magnitude (Debye) : 1.97117 O -1.416454 -2.392936 0.750163 H -1.273673 -2.293613 -0.180821 H -2.322288 -2.762547 0.747629 Water-30water-NPT-pos-1_03231 FINAL SINGLE POINT ENERGY -76.375474065550 Magnitude (Debye) : 1.96779 O -1.410849 -2.393823 0.750137 H -1.271295 -2.303034 -0.190871 H -2.319648 -2.748538 0.762123 Water-30water-NPT-pos-1_03232 FINAL SINGLE POINT ENERGY -76.375711701965 Magnitude (Debye) : 1.95771 O -1.405570 -2.394938 0.750009 H -1.266194 -2.310120 -0.203975 H -2.312724 -2.732256 0.779957 Water-30water-NPT-pos-1_03233 FINAL SINGLE POINT ENERGY -76.375657477695 Magnitude (Debye) : 1.94085 O -1.400389 -2.396168 0.749474 H -1.259596 -2.315575 -0.214734 H -2.304134 -2.714421 0.800541 Water-30water-NPT-pos-1_03234 FINAL SINGLE POINT ENERGY -76.375578187993 Magnitude (Debye) : 1.91806 O -1.395046 -2.397404 0.748314 H -1.252632 -2.320010 -0.219072 H -2.297243 -2.695996 0.823285 Water-30water-NPT-pos-1_03235 FINAL SINGLE POINT ENERGY -76.375723337265 Magnitude (Debye) : 1.89122 O -1.389369 -2.398582 0.746495 H -1.246086 -2.323822 -0.215743 H -2.294488 -2.677576 0.847589 Water-30water-NPT-pos-1_03236 FINAL SINGLE POINT ENERGY -76.375863691509 Magnitude (Debye) : 1.86304 O -1.383366 -2.399712 0.744197 H -1.240303 -2.327166 -0.206733 H -2.295912 -2.658965 0.872666 Water-30water-NPT-pos-1_03237 FINAL SINGLE POINT ENERGY -76.375582450187 Magnitude (Debye) : 1.83650 O -1.377222 -2.400856 0.741786 H -1.235251 -2.329959 -0.196722 H -2.299120 -2.639284 0.897370 Water-30water-NPT-pos-1_03238 FINAL SINGLE POINT ENERGY -76.375003666752 Magnitude (Debye) : 1.81417 O -1.371190 -2.402090 0.739705 H -1.230769 -2.331998 -0.191342 H -2.300734 -2.617485 0.920282 Water-30water-NPT-pos-1_03239 FINAL SINGLE POINT ENERGY -76.374662229369 Magnitude (Debye) : 1.79754 O -1.365454 -2.403459 0.738266 H -1.226987 -2.333158 -0.194270 H -2.298195 -2.592853 0.940029 Water-30water-NPT-pos-1_03240 FINAL SINGLE POINT ENERGY -76.374623743091 Magnitude (Debye) : 1.78740 O -1.360039 -2.404951 0.737484 H -1.224618 -2.333583 -0.204879 H -2.290880 -2.565227 0.955628 Water-30water-NPT-pos-1_03241 FINAL SINGLE POINT ENERGY -76.374513285193 Magnitude (Debye) : 1.78421 O -1.354802 -2.406506 0.737090 H -1.224766 -2.333667 -0.218694 H -2.280364 -2.534962 0.966718 Water-30water-NPT-pos-1_03242 FINAL SINGLE POINT ENERGY -76.374295524923 Magnitude (Debye) : 1.78809 O -1.349513 -2.408046 0.736706 H -1.228369 -2.333883 -0.230172 H -2.269814 -2.502661 0.973563 Water-30water-NPT-pos-1_03243 FINAL SINGLE POINT ENERGY -76.374370721679 Magnitude (Debye) : 1.79874 O -1.343970 -2.409512 0.736032 H -1.235750 -2.334574 -0.235360 H -2.262564 -2.468839 0.976797 Water-30water-NPT-pos-1_03244 FINAL SINGLE POINT ENERGY -76.374921163633 Magnitude (Debye) : 1.81577 O -1.338122 -2.410885 0.734956 H -1.246498 -2.335855 -0.233227 H -2.260343 -2.433716 0.976966 Water-30water-NPT-pos-1_03245 FINAL SINGLE POINT ENERGY -76.375546840528 Magnitude (Debye) : 1.83868 O -1.332128 -2.412176 0.733592 H -1.259600 -2.337590 -0.225904 H -2.262241 -2.397321 0.974195 Water-30water-NPT-pos-1_03246 FINAL SINGLE POINT ENERGY -76.375775580024 Magnitude (Debye) : 1.86648 O -1.326296 -2.413403 0.732224 H -1.273732 -2.339455 -0.217958 H -2.265268 -2.359778 0.968272 Water-30water-NPT-pos-1_03247 FINAL SINGLE POINT ENERGY -76.375675421137 Magnitude (Debye) : 1.89748 O -1.320962 -2.414566 0.731165 H -1.287607 -2.341109 -0.214531 H -2.266004 -2.321460 0.959034 Water-30water-NPT-pos-1_03248 FINAL SINGLE POINT ENERGY -76.375610951681 Magnitude (Debye) : 1.92953 O -1.316374 -2.415643 0.730567 H -1.300207 -2.342419 -0.218617 H -2.262137 -2.282921 0.946711 Water-30water-NPT-pos-1_03249 FINAL SINGLE POINT ENERGY -76.375535021003 Magnitude (Debye) : 1.96024 O -1.312639 -2.416584 0.730297 H -1.310747 -2.343625 -0.229234 H -2.253204 -2.244664 0.932015 Water-30water-NPT-pos-1_03250 FINAL SINGLE POINT ENERGY -76.375174773039 Magnitude (Debye) : 1.98724 O -1.309739 -2.417329 0.729993 H -1.318501 -2.345282 -0.242192 H -2.240543 -2.206940 0.916036 Water-30water-NPT-pos-1_03251 FINAL SINGLE POINT ENERGY -76.374605511835 Magnitude (Debye) : 2.00840 O -1.307574 -2.417832 0.729243 H -1.322726 -2.348065 -0.252625 H -2.226611 -2.169713 0.900022 Water-30water-NPT-pos-1_03252 FINAL SINGLE POINT ENERGY -76.374223881166 Magnitude (Debye) : 2.02211 O -1.306038 -2.418069 0.727747 H -1.322749 -2.352574 -0.257200 H -2.213895 -2.132792 0.885087 Water-30water-NPT-pos-1_03253 FINAL SINGLE POINT ENERGY -76.374258141774 Magnitude (Debye) : 2.02752 O -1.305080 -2.418028 0.725397 H -1.318106 -2.359233 -0.255178 H -2.203775 -2.096129 0.871945 Water-30water-NPT-pos-1_03254 FINAL SINGLE POINT ENERGY -76.374516869336 Magnitude (Debye) : 2.02463 O -1.304743 -2.417692 0.722296 H -1.308632 -2.368253 -0.248548 H -2.195957 -2.060125 0.860779 Water-30water-NPT-pos-1_03255 FINAL SINGLE POINT ENERGY -76.374713161036 Magnitude (Debye) : 2.01423 O -1.305128 -2.417029 0.718713 H -1.294473 -2.379641 -0.241414 H -2.188865 -2.025682 0.851288 Water-30water-NPT-pos-1_03256 FINAL SINGLE POINT ENERGY -76.374886540705 Magnitude (Debye) : 1.99784 O -1.306331 -2.416004 0.714974 H -1.276032 -2.393278 -0.238430 H -2.180669 -1.993940 0.842826 Water-30water-NPT-pos-1_03257 FINAL SINGLE POINT ENERGY -76.375236698891 Magnitude (Debye) : 1.97730 O -1.308385 -2.414594 0.711303 H -1.253943 -2.409014 -0.242411 H -2.170267 -1.965820 0.834569 Water-30water-NPT-pos-1_03258 FINAL SINGLE POINT ENERGY -76.375611919378 Magnitude (Debye) : 1.95432 O -1.311208 -2.412809 0.707697 H -1.229156 -2.426648 -0.252492 H -2.157784 -1.941637 0.825652 Water-30water-NPT-pos-1_03259 FINAL SINGLE POINT ENERGY -76.375642129455 Magnitude (Debye) : 1.93034 O -1.314602 -2.410699 0.703941 H -1.203013 -2.445804 -0.264535 H -2.144538 -1.920963 0.815277 Water-30water-NPT-pos-1_03260 FINAL SINGLE POINT ENERGY -76.375326677647 Magnitude (Debye) : 1.90645 O -1.318288 -2.408356 0.699756 H -1.177114 -2.465877 -0.273434 H -2.132582 -1.902783 0.802782 Water-30water-NPT-pos-1_03261 FINAL SINGLE POINT ENERGY -76.375062863365 Magnitude (Debye) : 1.88346 O -1.321992 -2.405883 0.694951 H -1.152987 -2.486164 -0.275411 H -2.123922 -1.885941 0.787622 Water-30water-NPT-pos-1_03262 FINAL SINGLE POINT ENERGY -76.375127684803 Magnitude (Debye) : 1.86225 O -1.325528 -2.403359 0.689504 H -1.131743 -2.506061 -0.269263 H -2.119678 -1.869747 0.769300 Water-30water-NPT-pos-1_03263 FINAL SINGLE POINT ENERGY -76.375354386087 Magnitude (Debye) : 1.84402 O -1.328857 -2.400798 0.683583 H -1.113810 -2.525266 -0.256679 H -2.119613 -1.854412 0.747342 Water-30water-NPT-pos-1_03264 FINAL SINGLE POINT ENERGY -76.375375839987 Magnitude (Debye) : 1.83048 O -1.332069 -2.398144 0.677511 H -1.098824 -2.543929 -0.241829 H -2.122379 -1.840972 0.721350 Water-30water-NPT-pos-1_03265 FINAL SINGLE POINT ENERGY -76.375182452846 Magnitude (Debye) : 1.82351 O -1.335319 -2.395297 0.671671 H -1.085824 -2.562619 -0.229985 H -2.126294 -1.830774 0.691117 Water-30water-NPT-pos-1_03266 FINAL SINGLE POINT ENERGY -76.375123675155 Magnitude (Debye) : 1.82461 O -1.338736 -2.392168 0.666347 H -1.073867 -2.581993 -0.225113 H -2.130136 -1.824877 0.656694 Water-30water-NPT-pos-1_03267 FINAL SINGLE POINT ENERGY -76.375288250692 Magnitude (Debye) : 1.83436 O -1.342334 -2.388724 0.661577 H -1.062798 -2.602248 -0.227602 H -2.133547 -1.823691 0.618385 Water-30water-NPT-pos-1_03268 FINAL SINGLE POINT ENERGY -76.375392567651 Magnitude (Debye) : 1.85191 O -1.346003 -2.385009 0.657151 H -1.053462 -2.622826 -0.234143 H -2.136964 -1.826955 0.576699 Water-30water-NPT-pos-1_03269 FINAL SINGLE POINT ENERGY -76.375326891627 Magnitude (Debye) : 1.87500 O -1.349573 -2.381105 0.652745 H -1.047112 -2.642704 -0.239854 H -2.141196 -1.834013 0.532325 Water-30water-NPT-pos-1_03270 FINAL SINGLE POINT ENERGY -76.375303405561 Magnitude (Debye) : 1.90055 O -1.352910 -2.377090 0.648077 H -1.044587 -2.661006 -0.240719 H -2.146857 -1.844237 0.486157 Water-30water-NPT-pos-1_03271 FINAL SINGLE POINT ENERGY -76.375454990219 Magnitude (Debye) : 1.92564 O -1.355977 -2.372987 0.642997 H -1.045784 -2.677519 -0.234984 H -2.153972 -1.857304 0.439345 Water-30water-NPT-pos-1_03272 FINAL SINGLE POINT ENERGY -76.375591718102 Magnitude (Debye) : 1.94817 O -1.358854 -2.368759 0.637501 H -1.049528 -2.692938 -0.223516 H -2.161941 -1.873228 0.393290 Water-30water-NPT-pos-1_03273 FINAL SINGLE POINT ENERGY -76.375453469697 Magnitude (Debye) : 1.96715 O -1.361700 -2.364319 0.631714 H -1.053767 -2.708850 -0.209377 H -2.169901 -1.892120 0.349531 Water-30water-NPT-pos-1_03274 FINAL SINGLE POINT ENERGY -76.375116544259 Magnitude (Debye) : 1.98253 O -1.364684 -2.359569 0.625819 H -1.056122 -2.727336 -0.196517 H -2.177221 -1.913874 0.309540 Water-30water-NPT-pos-1_03275 FINAL SINGLE POINT ENERGY -76.374914973398 Magnitude (Debye) : 1.99461 O -1.367905 -2.354458 0.619933 H -1.054776 -2.750095 -0.187656 H -2.183827 -1.938001 0.274461 Water-30water-NPT-pos-1_03276 FINAL SINGLE POINT ENERGY -76.374906640996 Magnitude (Debye) : 2.00323 O -1.371337 -2.349043 0.614012 H -1.049291 -2.777410 -0.182471 H -2.190195 -1.963673 0.244934 Water-30water-NPT-pos-1_03277 FINAL SINGLE POINT ENERGY -76.374839503469 Magnitude (Debye) : 2.00736 O -1.374830 -2.343484 0.607853 H -1.040704 -2.807793 -0.177721 H -2.197095 -1.989912 0.221089 Water-30water-NPT-pos-1_03278 FINAL SINGLE POINT ENERGY -76.374666854639 Magnitude (Debye) : 2.00552 O -1.378175 -2.337988 0.601206 H -1.030842 -2.838696 -0.169179 H -2.205245 -2.015831 0.202650 Water-30water-NPT-pos-1_03279 FINAL SINGLE POINT ENERGY -76.374650883140 Magnitude (Debye) : 1.99653 O -1.381189 -2.332735 0.593900 H -1.021458 -2.867643 -0.153662 H -2.214993 -2.040818 0.189137 Water-30water-NPT-pos-1_03280 FINAL SINGLE POINT ENERGY -76.374976692327 Magnitude (Debye) : 1.98015 O -1.383770 -2.327828 0.585894 H -1.013638 -2.893145 -0.130095 H -2.226161 -2.064598 0.180063 Water-30water-NPT-pos-1_03281 FINAL SINGLE POINT ENERGY -76.375490369035 Magnitude (Debye) : 1.95742 O -1.385912 -2.323265 0.577287 H -1.007548 -2.915195 -0.099658 H -2.238147 -2.087182 0.175028 Water-30water-NPT-pos-1_03282 FINAL SINGLE POINT ENERGY -76.375851999475 Magnitude (Debye) : 1.93069 O -1.387684 -2.318947 0.568291 H -1.002477 -2.935337 -0.065281 H -2.250213 -2.108747 0.173696 Water-30water-NPT-pos-1_03283 FINAL SINGLE POINT ENERGY -76.375922051098 Magnitude (Debye) : 1.90323 O -1.389182 -2.314712 0.559163 H -0.997229 -2.956143 -0.030552 H -2.261824 -2.129506 0.175711 Water-30water-NPT-pos-1_03284 FINAL SINGLE POINT ENERGY -76.375846653507 Magnitude (Debye) : 1.87837 O -1.390461 -2.310410 0.550118 H -0.990935 -2.979938 0.001769 H -2.272835 -2.149649 0.180654 Water-30water-NPT-pos-1_03285 FINAL SINGLE POINT ENERGY -76.375703632379 Magnitude (Debye) : 1.85856 O -1.391478 -2.306002 0.541247 H -0.983918 -3.007261 0.030950 H -2.283448 -2.169360 0.188053 Water-30water-NPT-pos-1_03286 FINAL SINGLE POINT ENERGY -76.375388420686 Magnitude (Debye) : 1.84488 O -1.392091 -2.301587 0.532516 H -0.977875 -3.036296 0.058189 H -2.293933 -2.188866 0.197481 Water-30water-NPT-pos-1_03287 FINAL SINGLE POINT ENERGY -76.374946718968 Magnitude (Debye) : 1.83719 O -1.392129 -2.297339 0.523830 H -0.975116 -3.063814 0.085393 H -2.304275 -2.208442 0.208669 Water-30water-NPT-pos-1_03288 FINAL SINGLE POINT ENERGY -76.374673055594 Magnitude (Debye) : 1.83485 O -1.391476 -2.293413 0.515107 H -0.977522 -3.086824 0.113959 H -2.313980 -2.228368 0.221556 Water-30water-NPT-pos-1_03289 FINAL SINGLE POINT ENERGY -76.374798255704 Magnitude (Debye) : 1.83744 O -1.390112 -2.289879 0.506320 H -0.985837 -3.103857 0.144240 H -2.322177 -2.248835 0.236230 Water-30water-NPT-pos-1_03290 FINAL SINGLE POINT ENERGY -76.375223911093 Magnitude (Debye) : 1.84508 O -1.388114 -2.286697 0.497503 H -0.999452 -3.115548 0.175596 H -2.328015 -2.269838 0.252811 Water-30water-NPT-pos-1_03291 FINAL SINGLE POINT ENERGY -76.375644274464 Magnitude (Debye) : 1.85827 O -1.385606 -2.283726 0.488735 H -1.016587 -3.124513 0.206770 H -2.331152 -2.291120 0.271357 Water-30water-NPT-pos-1_03292 FINAL SINGLE POINT ENERGY -76.375885519303 Magnitude (Debye) : 1.87752 O -1.382709 -2.280783 0.480107 H -1.034906 -3.134384 0.236461 H -2.332048 -2.312150 0.291831 Water-30water-NPT-pos-1_03293 FINAL SINGLE POINT ENERGY -76.376000933417 Magnitude (Debye) : 1.90264 O -1.379484 -2.277744 0.471679 H -1.052423 -3.148032 0.263929 H -2.331866 -2.332175 0.314147 Water-30water-NPT-pos-1_03294 FINAL SINGLE POINT ENERGY -76.375965824097 Magnitude (Debye) : 1.93207 O -1.375920 -2.274652 0.463454 H -1.068222 -3.165773 0.289275 H -2.331912 -2.350336 0.338261 Water-30water-NPT-pos-1_03295 FINAL SINGLE POINT ENERGY -76.375630349340 Magnitude (Debye) : 1.96278 O -1.371977 -2.271729 0.455390 H -1.082422 -3.185003 0.313138 H -2.332886 -2.365734 0.364207 Water-30water-NPT-pos-1_03296 FINAL SINGLE POINT ENERGY -76.375011785943 Magnitude (Debye) : 1.99092 O -1.367655 -2.269286 0.447442 H -1.095516 -3.201663 0.336110 H -2.334409 -2.377442 0.392039 Water-30water-NPT-pos-1_03297 FINAL SINGLE POINT ENERGY -76.374405390053 Magnitude (Debye) : 2.01294 O -1.363032 -2.267598 0.439593 H -1.107708 -3.212248 0.358351 H -2.335152 -2.384554 0.421697 Water-30water-NPT-pos-1_03298 FINAL SINGLE POINT ENERGY -76.374097931044 Magnitude (Debye) : 2.02648 O -1.358243 -2.266808 0.431867 H -1.118631 -3.215224 0.379566 H -2.333483 -2.386297 0.452926 Water-30water-NPT-pos-1_03299 FINAL SINGLE POINT ENERGY -76.374120568246 Magnitude (Debye) : 2.03066 O -1.353436 -2.266893 0.424317 H -1.127378 -3.211579 0.399198 H -2.328243 -2.382160 0.485300 Water-30water-NPT-pos-1_03300 FINAL SINGLE POINT ENERGY -76.374299470065 Magnitude (Debye) : 2.02616 O -1.348723 -2.267665 0.417004 H -1.132750 -3.204578 0.416680 H -2.319296 -2.371968 0.518332 Water-30water-NPT-pos-1_03301 FINAL SINGLE POINT ENERGY -76.374541508660 Magnitude (Debye) : 2.01485 O -1.344150 -2.268840 0.409968 H -1.133664 -3.198652 0.431631 H -2.307639 -2.355883 0.551611 Water-30water-NPT-pos-1_03302 FINAL SINGLE POINT ENERGY -76.374914943142 Magnitude (Debye) : 1.99902 O -1.339683 -2.270161 0.403225 H -1.129650 -3.197444 0.443903 H -2.295006 -2.334378 0.584864 Water-30water-NPT-pos-1_03303 FINAL SINGLE POINT ENERGY -76.375349824112 Magnitude (Debye) : 1.98041 O -1.335236 -2.271522 0.396773 H -1.121264 -3.201907 0.453474 H -2.283027 -2.308188 0.617903 Water-30water-NPT-pos-1_03304 FINAL SINGLE POINT ENERGY -76.375536820077 Magnitude (Debye) : 1.95964 O -1.330720 -2.272993 0.390616 H -1.110094 -3.209889 0.460285 H -2.272296 -2.278296 0.650417 Water-30water-NPT-pos-1_03305 FINAL SINGLE POINT ENERGY -76.375301166936 Magnitude (Debye) : 1.93645 O -1.326101 -2.274735 0.384780 H -1.098283 -3.217606 0.464237 H -2.261912 -2.245945 0.681754 Water-30water-NPT-pos-1_03306 FINAL SINGLE POINT ENERGY -76.374848106942 Magnitude (Debye) : 1.91063 O -1.321411 -2.276864 0.379308 H -1.087883 -3.221719 0.465304 H -2.249804 -2.212635 0.710911 Water-30water-NPT-pos-1_03307 FINAL SINGLE POINT ENERGY -76.374548247639 Magnitude (Debye) : 1.88268 O -1.316729 -2.279366 0.374241 H -1.080370 -3.220774 0.463674 H -2.233642 -2.180030 0.736759 Water-30water-NPT-pos-1_03308 FINAL SINGLE POINT ENERGY -76.374567101370 Magnitude (Debye) : 1.85401 O -1.312123 -2.282083 0.369591 H -1.076427 -3.215709 0.459794 H -2.211878 -2.149701 0.758464 Water-30water-NPT-pos-1_03309 FINAL SINGLE POINT ENERGY -76.374767852846 Magnitude (Debye) : 1.82691 O -1.307610 -2.284741 0.365321 H -1.076001 -3.209570 0.454329 H -2.184552 -2.122808 0.775865 Water-30water-NPT-pos-1_03310 FINAL SINGLE POINT ENERGY -76.374917024889 Magnitude (Debye) : 1.80440 O -1.303106 -2.287047 0.361335 H -1.078615 -3.206384 0.448020 H -2.153666 -2.099821 0.789743 Water-30water-NPT-pos-1_03311 FINAL SINGLE POINT ENERGY -76.374945691181 Magnitude (Debye) : 1.78978 O -1.298423 -2.288805 0.357491 H -1.083909 -3.209293 0.441481 H -2.122914 -2.080481 0.801759 Water-30water-NPT-pos-1_03312 FINAL SINGLE POINT ENERGY -76.374932680855 Magnitude (Debye) : 1.78555 O -1.293306 -2.290016 0.353640 H -1.092090 -3.218801 0.435029 H -2.096438 -2.064069 0.813938 Water-30water-NPT-pos-1_03313 FINAL SINGLE POINT ENERGY -76.374927929778 Magnitude (Debye) : 1.79216 O -1.287561 -2.290864 0.349695 H -1.103928 -3.232461 0.428687 H -2.076887 -2.049981 0.827650 Water-30water-NPT-pos-1_03314 FINAL SINGLE POINT ENERGY -76.374867579784 Magnitude (Debye) : 1.80784 O -1.281165 -2.291587 0.345680 H -1.120278 -3.246287 0.422304 H -2.063993 -2.038292 0.842650 Water-30water-NPT-pos-1_03315 FINAL SINGLE POINT ENERGY -76.374759344876 Magnitude (Debye) : 1.82965 O -1.274281 -2.292354 0.341726 H -1.141560 -3.256672 0.415680 H -2.054918 -2.029775 0.857079 Water-30water-NPT-pos-1_03316 FINAL SINGLE POINT ENERGY -76.374798447633 Magnitude (Debye) : 1.85466 O -1.267167 -2.293218 0.338003 H -1.167530 -3.261711 0.408612 H -2.046008 -2.025324 0.868458 Water-30water-NPT-pos-1_03317 FINAL SINGLE POINT ENERGY -76.375145527593 Magnitude (Debye) : 1.88054 O -1.260062 -2.294136 0.334654 H -1.197368 -3.261638 0.400881 H -2.034551 -2.025277 0.874859 Water-30water-NPT-pos-1_03318 FINAL SINGLE POINT ENERGY -76.375656560090 Magnitude (Debye) : 1.90589 O -1.253106 -2.295008 0.331743 H -1.229951 -3.258522 0.392201 H -2.019800 -2.029010 0.875681 Water-30water-NPT-pos-1_03319 FINAL SINGLE POINT ENERGY -76.375965536527 Magnitude (Debye) : 1.93040 O -1.246299 -2.295741 0.329244 H -1.264173 -3.255317 0.382190 H -2.003237 -2.034886 0.871902 Water-30water-NPT-pos-1_03320 FINAL SINGLE POINT ENERGY -76.375834470054 Magnitude (Debye) : 1.95463 O -1.239519 -2.296318 0.327052 H -1.299134 -3.254432 0.370367 H -1.988107 -2.040542 0.865804 Water-30water-NPT-pos-1_03321 FINAL SINGLE POINT ENERGY -76.375405331222 Magnitude (Debye) : 1.97906 O -1.232603 -2.296848 0.325045 H -1.334098 -3.256468 0.356218 H -1.978053 -2.043544 0.860044 Water-30water-NPT-pos-1_03322 FINAL SINGLE POINT ENERGY -76.374918413856 Magnitude (Debye) : 2.00304 O -1.225488 -2.297521 0.323153 H -1.368308 -3.259940 0.339331 H -1.975102 -2.042233 0.856233 Water-30water-NPT-pos-1_03323 FINAL SINGLE POINT ENERGY -76.374376060236 Magnitude (Debye) : 2.02444 O -1.218303 -2.298526 0.321423 H -1.400864 -3.262165 0.319521 H -1.978258 -2.036284 0.853937 Water-30water-NPT-pos-1_03324 FINAL SINGLE POINT ENERGY -76.373739842758 Magnitude (Debye) : 2.04037 O -1.211345 -2.299966 0.319985 H -1.430769 -3.260589 0.296888 H -1.983948 -2.026557 0.851052 Water-30water-NPT-pos-1_03325 FINAL SINGLE POINT ENERGY -76.373277964384 Magnitude (Debye) : 2.04837 O -1.204946 -2.301840 0.318980 H -1.457137 -3.253836 0.271751 H -1.987860 -2.014429 0.845150 Water-30water-NPT-pos-1_03326 FINAL SINGLE POINT ENERGY -76.373328294554 Magnitude (Debye) : 2.04716 O -1.199348 -2.304047 0.318491 H -1.479460 -3.242194 0.244495 H -1.986729 -2.001101 0.834684 Water-30water-NPT-pos-1_03327 FINAL SINGLE POINT ENERGY -76.373893912307 Magnitude (Debye) : 2.03704 O -1.194622 -2.306426 0.318520 H -1.497789 -3.227498 0.215435 H -1.979354 -1.987161 0.819548 Water-30water-NPT-pos-1_03328 FINAL SINGLE POINT ENERGY -76.374621250088 Magnitude (Debye) : 2.01990 O -1.190655 -2.308808 0.318987 H -1.512738 -3.212482 0.184760 H -1.966892 -1.972392 0.801111 Water-30water-NPT-pos-1_03329 FINAL SINGLE POINT ENERGY -76.375156856675 Magnitude (Debye) : 1.99901 O -1.187188 -2.311081 0.319746 H -1.525231 -3.199672 0.152632 H -1.952499 -1.955843 0.781826 Water-30water-NPT-pos-1_03330 FINAL SINGLE POINT ENERGY -76.375465568298 Magnitude (Debye) : 1.97806 O -1.183917 -2.313241 0.320624 H -1.536085 -3.190222 0.119427 H -1.940142 -1.936294 0.764397 Water-30water-NPT-pos-1_03331 FINAL SINGLE POINT ENERGY -76.375665550826 Magnitude (Debye) : 1.95976 O -1.180642 -2.315366 0.321471 H -1.545680 -3.183386 0.085991 H -1.932652 -1.913167 0.750608 Water-30water-NPT-pos-1_03332 FINAL SINGLE POINT ENERGY -76.375680721808 Magnitude (Debye) : 1.94492 O -1.177368 -2.317535 0.322219 H -1.553947 -3.177027 0.053658 H -1.930086 -1.887430 0.740464 Water-30water-NPT-pos-1_03333 FINAL SINGLE POINT ENERGY -76.375398774517 Magnitude (Debye) : 1.93274 O -1.174285 -2.319746 0.322880 H -1.560636 -3.168765 0.023942 H -1.929827 -1.861637 0.732431 Water-30water-NPT-pos-1_03334 FINAL SINGLE POINT ENERGY -76.375055487104 Magnitude (Debye) : 1.92192 O -1.171627 -2.321902 0.323511 H -1.565651 -3.157078 -0.001922 H -1.928271 -1.838943 0.724521 Water-30water-NPT-pos-1_03335 FINAL SINGLE POINT ENERGY -76.375046529328 Magnitude (Debye) : 1.91153 O -1.169547 -2.323848 0.324169 H -1.569297 -3.141889 -0.023376 H -1.922661 -1.821865 0.715325 Water-30water-NPT-pos-1_03336 FINAL SINGLE POINT ENERGY -76.375450944138 Magnitude (Debye) : 1.90158 O -1.168043 -2.325424 0.324900 H -1.572377 -3.124604 -0.040725 H -1.912145 -1.811434 0.704528 Water-30water-NPT-pos-1_03337 FINAL SINGLE POINT ENERGY -76.375920321752 Magnitude (Debye) : 1.89320 O -1.166948 -2.326523 0.325712 H -1.576071 -3.107594 -0.054996 H -1.898131 -1.806840 0.693005 Water-30water-NPT-pos-1_03338 FINAL SINGLE POINT ENERGY -76.376091981579 Magnitude (Debye) : 1.88862 O -1.165967 -2.327141 0.326570 H -1.581567 -3.093242 -0.067453 H -1.884011 -1.805589 0.682619 Water-30water-NPT-pos-1_03339 FINAL SINGLE POINT ENERGY -76.376020528531 Magnitude (Debye) : 1.89022 O -1.164789 -2.327394 0.327384 H -1.589537 -3.082853 -0.078918 H -1.874040 -1.804362 0.675619 Water-30water-NPT-pos-1_03340 FINAL SINGLE POINT ENERGY -76.376004459242 Magnitude (Debye) : 1.89898 O -1.163229 -2.327458 0.328044 H -1.599792 -3.076050 -0.089296 H -1.871279 -1.800655 0.673625 Water-30water-NPT-pos-1_03341 FINAL SINGLE POINT ENERGY -76.375998022522 Magnitude (Debye) : 1.91358 O -1.161357 -2.327448 0.328484 H -1.611365 -3.071103 -0.097641 H -1.875653 -1.794347 0.676709 Water-30water-NPT-pos-1_03342 FINAL SINGLE POINT ENERGY -76.375710740298 Magnitude (Debye) : 1.93089 O -1.159462 -2.327360 0.328713 H -1.622950 -3.065914 -0.102719 H -1.883914 -1.787735 0.683432 Water-30water-NPT-pos-1_03343 FINAL SINGLE POINT ENERGY -76.375245506053 Magnitude (Debye) : 1.94740 O -1.157903 -2.327098 0.328801 H -1.633407 -3.059024 -0.103659 H -1.891529 -1.783970 0.691789 Water-30water-NPT-pos-1_03344 FINAL SINGLE POINT ENERGY -76.375018583624 Magnitude (Debye) : 1.96040 O -1.156950 -2.326535 0.328840 H -1.642137 -3.050217 -0.100383 H -1.894740 -1.785389 0.700207 Water-30water-NPT-pos-1_03345 FINAL SINGLE POINT ENERGY -76.375197372970 Magnitude (Debye) : 1.96856 O -1.156707 -2.325569 0.328918 H -1.649237 -3.040595 -0.093698 H -1.891761 -1.792603 0.708115 Water-30water-NPT-pos-1_03346 FINAL SINGLE POINT ENERGY -76.375506777797 Magnitude (Debye) : 1.97213 O -1.157087 -2.324154 0.329090 H -1.655405 -3.032189 -0.085030 H -1.883177 -1.804301 0.716146 Water-30water-NPT-pos-1_03347 FINAL SINGLE POINT ENERGY -76.375582327234 Magnitude (Debye) : 1.97283 O -1.157856 -2.322335 0.329343 H -1.661540 -3.027147 -0.075886 H -1.871764 -1.817587 0.726082 Water-30water-NPT-pos-1_03348 FINAL SINGLE POINT ENERGY -76.375456148158 Magnitude (Debye) : 1.97309 O -1.158728 -2.320246 0.329586 H -1.668161 -3.026744 -0.067185 H -1.861466 -1.828935 0.740377 Water-30water-NPT-pos-1_03349 FINAL SINGLE POINT ENERGY -76.375446840196 Magnitude (Debye) : 1.97457 O -1.159515 -2.318055 0.329689 H -1.674996 -3.030744 -0.058858 H -1.855399 -1.835776 0.761041 Water-30water-NPT-pos-1_03350 FINAL SINGLE POINT ENERGY -76.375522879984 Magnitude (Debye) : 1.97705 O -1.160249 -2.315865 0.329575 H -1.681078 -3.037541 -0.049975 H -1.853796 -1.837952 0.788304 Water-30water-NPT-pos-1_03351 FINAL SINGLE POINT ENERGY -76.375323307921 Magnitude (Debye) : 1.97876 O -1.161166 -2.313670 0.329288 H -1.685254 -3.044988 -0.039297 H -1.853802 -1.837731 0.820193 Water-30water-NPT-pos-1_03352 FINAL SINGLE POINT ENERGY -76.374868975263 Magnitude (Debye) : 1.97761 O -1.162563 -2.311381 0.328966 H -1.686729 -3.051346 -0.025883 H -1.851270 -1.838331 0.853476 Water-30water-NPT-pos-1_03353 FINAL SINGLE POINT ENERGY -76.374613461262 Magnitude (Debye) : 1.97233 O -1.164645 -2.308880 0.328779 H -1.685410 -3.055912 -0.009457 H -1.842815 -1.842342 0.885075 Water-30water-NPT-pos-1_03354 FINAL SINGLE POINT ENERGY -76.374865137325 Magnitude (Debye) : 1.96292 O -1.167449 -2.306062 0.328865 H -1.681965 -3.059192 0.009541 H -1.826930 -1.850879 0.913084 Water-30water-NPT-pos-1_03355 FINAL SINGLE POINT ENERGY -76.375448466818 Magnitude (Debye) : 1.95076 O -1.170850 -2.302857 0.329285 H -1.677616 -3.062622 0.030184 H -1.804268 -1.863395 0.937294 Water-30water-NPT-pos-1_03356 FINAL SINGLE POINT ENERGY -76.375916193584 Magnitude (Debye) : 1.93845 O -1.174597 -2.299276 0.329984 H -1.673672 -3.067864 0.051482 H -1.777409 -1.877918 0.959347 Water-30water-NPT-pos-1_03357 FINAL SINGLE POINT ENERGY -76.376038521801 Magnitude (Debye) : 1.92920 O -1.178404 -2.295423 0.330788 H -1.670967 -3.075897 0.072834 H -1.750061 -1.891697 0.982341 Water-30water-NPT-pos-1_03358 FINAL SINGLE POINT ENERGY -76.376009408304 Magnitude (Debye) : 1.92554 O -1.182059 -2.291465 0.331475 H -1.669508 -3.086374 0.094245 H -1.725540 -1.902323 1.009479 Water-30water-NPT-pos-1_03359 FINAL SINGLE POINT ENERGY -76.375974255928 Magnitude (Debye) : 1.92799 O -1.185519 -2.287552 0.331922 H -1.668592 -3.097722 0.116186 H -1.705102 -1.908950 1.041939 Water-30water-NPT-pos-1_03360 FINAL SINGLE POINT ENERGY -76.375715521533 Magnitude (Debye) : 1.93498 O -1.188921 -2.283748 0.332203 H -1.667258 -3.107864 0.139218 H -1.687467 -1.912631 1.077655 Water-30water-NPT-pos-1_03361 FINAL SINGLE POINT ENERGY -76.375165727266 Magnitude (Debye) : 1.94382 O -1.192470 -2.280037 0.332554 H -1.664778 -3.115109 0.163636 H -1.670038 -1.915403 1.112270 Water-30water-NPT-pos-1_03362 FINAL SINGLE POINT ENERGY -76.374703528373 Magnitude (Debye) : 1.95189 O -1.196320 -2.276358 0.333254 H -1.660933 -3.118749 0.189276 H -1.650507 -1.919037 1.141319 Water-30water-NPT-pos-1_03363 FINAL SINGLE POINT ENERGY -76.374716452499 Magnitude (Debye) : 1.95735 O -1.200517 -2.272631 0.334508 H -1.656059 -3.119266 0.215530 H -1.627729 -1.924283 1.161958 Water-30water-NPT-pos-1_03364 FINAL SINGLE POINT ENERGY -76.375178698921 Magnitude (Debye) : 1.95945 O -1.204988 -2.268789 0.336389 H -1.650920 -3.118102 0.241510 H -1.601895 -1.930704 1.173775 Water-30water-NPT-pos-1_03365 FINAL SINGLE POINT ENERGY -76.375666379029 Magnitude (Debye) : 1.95866 O -1.209583 -2.264806 0.338805 H -1.646415 -3.117083 0.266287 H -1.574342 -1.936816 1.178993 Water-30water-NPT-pos-1_03366 FINAL SINGLE POINT ENERGY -76.375823510633 Magnitude (Debye) : 1.95647 O -1.214121 -2.260736 0.341511 H -1.643203 -3.117615 0.289105 H -1.547108 -1.940451 1.182059 Water-30water-NPT-pos-1_03367 FINAL SINGLE POINT ENERGY -76.375760412518 Magnitude (Debye) : 1.95455 O -1.218454 -2.256701 0.344199 H -1.641434 -3.120025 0.309513 H -1.522198 -1.939434 1.188156 Water-30water-NPT-pos-1_03368 FINAL SINGLE POINT ENERGY -76.375781596197 Magnitude (Debye) : 1.95365 O -1.222526 -2.252836 0.346658 H -1.640745 -3.123446 0.327383 H -1.500661 -1.932567 1.200608 Water-30water-NPT-pos-1_03369 FINAL SINGLE POINT ENERGY -76.375762055140 Magnitude (Debye) : 1.95294 O -1.226388 -2.249214 0.348911 H -1.640517 -3.126319 0.342855 H -1.482160 -1.920381 1.218772 Water-30water-NPT-pos-1_03370 FINAL SINGLE POINT ENERGY -76.375402700542 Magnitude (Debye) : 1.95059 O -1.230142 -2.245811 0.351202 H -1.640220 -3.127149 0.356228 H -1.465502 -1.904910 1.238504 Water-30water-NPT-pos-1_03371 FINAL SINGLE POINT ENERGY -76.374861033882 Magnitude (Debye) : 1.94484 O -1.233870 -2.242524 0.353833 H -1.639647 -3.125117 0.367842 H -1.449553 -1.888697 1.254696 Water-30water-NPT-pos-1_03372 FINAL SINGLE POINT ENERGY -76.374608856852 Magnitude (Debye) : 1.93477 O -1.237591 -2.239211 0.357030 H -1.638988 -3.120374 0.378008 H -1.433753 -1.873847 1.263590 Water-30water-NPT-pos-1_03373 FINAL SINGLE POINT ENERGY -76.374891777396 Magnitude (Debye) : 1.92057 O -1.241263 -2.235727 0.360863 H -1.638746 -3.113945 0.386971 H -1.418156 -1.861520 1.263882 Water-30water-NPT-pos-1_03374 FINAL SINGLE POINT ENERGY -76.375490479916 Magnitude (Debye) : 1.90355 O -1.244806 -2.231968 0.365227 H -1.639541 -3.107314 0.394916 H -1.403254 -1.851764 1.256955 Water-30water-NPT-pos-1_03375 FINAL SINGLE POINT ENERGY -76.375937903111 Magnitude (Debye) : 1.88609 O -1.248134 -2.227916 0.369855 H -1.641859 -3.101799 0.401984 H -1.389792 -1.843547 1.246618 Water-30water-NPT-pos-1_03376 FINAL SINGLE POINT ENERGY -76.375995085742 Magnitude (Debye) : 1.87113 O -1.251187 -2.223652 0.374379 H -1.645826 -3.097962 0.408313 H -1.378547 -1.835091 1.238196 Water-30water-NPT-pos-1_03377 FINAL SINGLE POINT ENERGY -76.375880368051 Magnitude (Debye) : 1.86114 O -1.253949 -2.219320 0.378452 H -1.651138 -3.095380 0.414088 H -1.370055 -1.824743 1.236536 Water-30water-NPT-pos-1_03378 FINAL SINGLE POINT ENERGY -76.375780736917 Magnitude (Debye) : 1.85712 O -1.256458 -2.215028 0.381915 H -1.657196 -3.092921 0.419581 H -1.364376 -1.812148 1.243505 Water-30water-NPT-pos-1_03379 FINAL SINGLE POINT ENERGY -76.375506401172 Magnitude (Debye) : 1.85840 O -1.258791 -2.210782 0.384869 H -1.663361 -3.089328 0.425100 H -1.361099 -1.798792 1.256939 Water-30water-NPT-pos-1_03380 FINAL SINGLE POINT ENERGY -76.374957705508 Magnitude (Debye) : 1.86330 O -1.261021 -2.206484 0.387584 H -1.669170 -3.083749 0.430899 H -1.359584 -1.787283 1.272154 Water-30water-NPT-pos-1_03381 FINAL SINGLE POINT ENERGY -76.374489682403 Magnitude (Debye) : 1.86993 O -1.263199 -2.201996 0.390337 H -1.674428 -3.076031 0.437078 H -1.359179 -1.780080 1.284441 Water-30water-NPT-pos-1_03382 FINAL SINGLE POINT ENERGY -76.374522088158 Magnitude (Debye) : 1.87677 O -1.265343 -2.197190 0.393309 H -1.679191 -3.066746 0.443548 H -1.359307 -1.778576 1.290779 Water-30water-NPT-pos-1_03383 FINAL SINGLE POINT ENERGY -76.375088843300 Magnitude (Debye) : 1.88308 O -1.267448 -2.191993 0.396527 H -1.683665 -3.056978 0.450042 H -1.359491 -1.782760 1.290541 Water-30water-NPT-pos-1_03384 FINAL SINGLE POINT ENERGY -76.375768386712 Magnitude (Debye) : 1.88903 O -1.269500 -2.186421 0.399861 H -1.688059 -3.047945 0.456149 H -1.359390 -1.791231 1.285661 Water-30water-NPT-pos-1_03385 FINAL SINGLE POINT ENERGY -76.376090551207 Magnitude (Debye) : 1.89559 O -1.271487 -2.180583 0.403042 H -1.692435 -3.040544 0.461384 H -1.358844 -1.801497 1.280320 Water-30water-NPT-pos-1_03386 FINAL SINGLE POINT ENERGY -76.376055481782 Magnitude (Debye) : 1.90392 O -1.273409 -2.174654 0.405746 H -1.696612 -3.035035 0.465260 H -1.357820 -1.810754 1.279671 Water-30water-NPT-pos-1_03387 FINAL SINGLE POINT ENERGY -76.376023213695 Magnitude (Debye) : 1.91435 O -1.275293 -2.168798 0.407749 H -1.700193 -3.031025 0.467373 H -1.356233 -1.817102 1.287333 Water-30water-NPT-pos-1_03388 FINAL SINGLE POINT ENERGY -76.376012441696 Magnitude (Debye) : 1.92573 O -1.277192 -2.163094 0.409073 H -1.702693 -3.027734 0.467459 H -1.353772 -1.820517 1.302994 Water-30water-NPT-pos-1_03389 FINAL SINGLE POINT ENERGY -76.375721676324 Magnitude (Debye) : 1.93572 O -1.279167 -2.157513 0.409981 H -1.703699 -3.024357 0.465398 H -1.349942 -1.822626 1.322427 Water-30water-NPT-pos-1_03390 FINAL SINGLE POINT ENERGY -76.375218738131 Magnitude (Debye) : 1.94177 O -1.281260 -2.151972 0.410826 H -1.702965 -3.020381 0.461179 H -1.344280 -1.825549 1.339925 Water-30water-NPT-pos-1_03391 FINAL SINGLE POINT ENERGY -76.374959298425 Magnitude (Debye) : 1.94212 O -1.283478 -2.146377 0.411881 H -1.700449 -3.015771 0.454841 H -1.336520 -1.830863 1.350893 Water-30water-NPT-pos-1_03392 FINAL SINGLE POINT ENERGY -76.375213737211 Magnitude (Debye) : 1.93632 O -1.285800 -2.140662 0.413257 H -1.696289 -3.010981 0.446435 H -1.326624 -1.839148 1.353304 Water-30water-NPT-pos-1_03393 FINAL SINGLE POINT ENERGY -76.375757019473 Magnitude (Debye) : 1.92538 O -1.288187 -2.134806 0.414874 H -1.690723 -3.006776 0.436024 H -1.314735 -1.849930 1.348223 Water-30water-NPT-pos-1_03394 FINAL SINGLE POINT ENERGY -76.376090247621 Magnitude (Debye) : 1.91168 O -1.290603 -2.128848 0.416465 H -1.683977 -3.003903 0.423696 H -1.301083 -1.861878 1.339689 Water-30water-NPT-pos-1_03395 FINAL SINGLE POINT ENERGY -76.376047967876 Magnitude (Debye) : 1.89843 O -1.293027 -2.122878 0.417648 H -1.676134 -3.002740 0.409623 H -1.285862 -1.873307 1.333610 Water-30water-NPT-pos-1_03396 FINAL SINGLE POINT ENERGY -76.375977755474 Magnitude (Debye) : 1.88836 O -1.295467 -2.117002 0.418083 H -1.667096 -3.003109 0.394115 H -1.269179 -1.883041 1.335164 Water-30water-NPT-pos-1_03397 FINAL SINGLE POINT ENERGY -76.376016381735 Magnitude (Debye) : 1.88258 O -1.297937 -2.111282 0.417673 H -1.656638 -3.004346 0.377658 H -1.251208 -1.891202 1.345612 Water-30water-NPT-pos-1_03398 FINAL SINGLE POINT ENERGY -76.375786351152 Magnitude (Debye) : 1.88042 O -1.300439 -2.105716 0.416621 H -1.644528 -3.005573 0.360860 H -1.232460 -1.899156 1.361338 Water-30water-NPT-pos-1_03399 FINAL SINGLE POINT ENERGY -76.375194338112 Magnitude (Debye) : 1.88025 O -1.302937 -2.100266 0.415297 H -1.630620 -3.006024 0.344324 H -1.213825 -1.908621 1.376182 Water-30water-NPT-pos-1_03400 FINAL SINGLE POINT ENERGY -76.374720035267 Magnitude (Debye) : 1.88057 O -1.305371 -2.094885 0.414037 H -1.614920 -3.005297 0.328503 H -1.196313 -1.920795 1.384620 Water-30water-NPT-pos-1_03401 FINAL SINGLE POINT ENERGY -76.374826859070 Magnitude (Debye) : 1.88067 O -1.307680 -2.089540 0.413034 H -1.597589 -3.003475 0.313602 H -1.180701 -1.936003 1.383667 Water-30water-NPT-pos-1_03402 FINAL SINGLE POINT ENERGY -76.375427262826 Magnitude (Debye) : 1.88085 O -1.309820 -2.084219 0.412287 H -1.578912 -3.001065 0.299564 H -1.167282 -1.953747 1.373578 Water-30water-NPT-pos-1_03403 FINAL SINGLE POINT ENERGY -76.375961748717 Magnitude (Debye) : 1.88249 O -1.311787 -2.078944 0.411604 H -1.559233 -2.998762 0.286116 H -1.155736 -1.972937 1.357900 Water-30water-NPT-pos-1_03404 FINAL SINGLE POINT ENERGY -76.376041250116 Magnitude (Debye) : 1.88749 O -1.313616 -2.073769 0.410640 H -1.538913 -2.997121 0.272876 H -1.145200 -1.992257 1.342712 Water-30water-NPT-pos-1_03405 FINAL SINGLE POINT ENERGY -76.375940789740 Magnitude (Debye) : 1.89727 O -1.315369 -2.068777 0.409040 H -1.518311 -2.996292 0.259483 H -1.134653 -2.010614 1.334329 Water-30water-NPT-pos-1_03406 FINAL SINGLE POINT ENERGY -76.376017107493 Magnitude (Debye) : 1.91145 O -1.317077 -2.064056 0.406656 H -1.497760 -2.995936 0.245702 H -1.123664 -2.027455 1.335740 Water-30water-NPT-pos-1_03407 FINAL SINGLE POINT ENERGY -76.375998710558 Magnitude (Debye) : 1.92754 O -1.318703 -2.059684 0.403667 H -1.477568 -2.995354 0.231434 H -1.112946 -2.042638 1.344576 Water-30water-NPT-pos-1_03408 FINAL SINGLE POINT ENERGY -76.375584781939 Magnitude (Debye) : 1.94179 O -1.320141 -2.055731 0.400477 H -1.458018 -2.993738 0.216646 H -1.104091 -2.056041 1.354846 Water-30water-NPT-pos-1_03409 FINAL SINGLE POINT ENERGY -76.375111925976 Magnitude (Debye) : 1.95073 O -1.321271 -2.052242 0.397488 H -1.439370 -2.990485 0.201273 H -1.098744 -2.067366 1.360482 Water-30water-NPT-pos-1_03410 FINAL SINGLE POINT ENERGY -76.375092452274 Magnitude (Debye) : 1.95220 O -1.321997 -2.049229 0.394955 H -1.421873 -2.985431 0.185149 H -1.097922 -2.076227 1.357836 Water-30water-NPT-pos-1_03411 FINAL SINGLE POINT ENERGY -76.375556367391 Magnitude (Debye) : 1.94577 O -1.322282 -2.046660 0.392916 H -1.405761 -2.978919 0.168015 H -1.101709 -2.082335 1.346683 Water-30water-NPT-pos-1_03412 FINAL SINGLE POINT ENERGY -76.375999682784 Magnitude (Debye) : 1.93280 O -1.322151 -2.044471 0.391185 H -1.391233 -2.971643 0.149591 H -1.109262 -2.085666 1.330369 Water-30water-NPT-pos-1_03413 FINAL SINGLE POINT ENERGY -76.376007107515 Magnitude (Debye) : 1.91607 O -1.321688 -2.042587 0.389391 H -1.378433 -2.964342 0.129702 H -1.119094 -2.086539 1.315086 Water-30water-NPT-pos-1_03414 FINAL SINGLE POINT ENERGY -76.375855512601 Magnitude (Debye) : 1.89870 O -1.320994 -2.040952 0.387112 H -1.367431 -2.957502 0.108427 H -1.129728 -2.085542 1.307617 Water-30water-NPT-pos-1_03415 FINAL SINGLE POINT ENERGY -76.375951403329 Magnitude (Debye) : 1.88265 O -1.320131 -2.039543 0.384115 H -1.358227 -2.951208 0.086191 H -1.140593 -2.083327 1.311530 Water-30water-NPT-pos-1_03416 FINAL SINGLE POINT ENERGY -76.375937666149 Magnitude (Debye) : 1.86792 O -1.319085 -2.038369 0.380508 H -1.350746 -2.945208 0.063756 H -1.152433 -2.080400 1.324602 Water-30water-NPT-pos-1_03417 FINAL SINGLE POINT ENERGY -76.375343304434 Magnitude (Debye) : 1.85324 O -1.317788 -2.037438 0.376658 H -1.344852 -2.939127 0.042076 H -1.166720 -2.077100 1.340357 Water-30water-NPT-pos-1_03418 FINAL SINGLE POINT ENERGY -76.374465255272 Magnitude (Debye) : 1.83731 O -1.316176 -2.036732 0.372961 H -1.340384 -2.932702 0.022092 H -1.184692 -2.073708 1.351912 Water-30water-NPT-pos-1_03419 FINAL SINGLE POINT ENERGY -76.373963168298 Magnitude (Debye) : 1.81985 O -1.314215 -2.036198 0.369671 H -1.337190 -2.925954 0.004556 H -1.206822 -2.070519 1.354785 Water-30water-NPT-pos-1_03420 FINAL SINGLE POINT ENERGY -76.374083998437 Magnitude (Debye) : 1.80190 O -1.311913 -2.035751 0.366842 H -1.335162 -2.919259 -0.010072 H -1.232780 -2.067864 1.347946 Water-30water-NPT-pos-1_03421 FINAL SINGLE POINT ENERGY -76.374466647547 Magnitude (Debye) : 1.78594 O -1.309302 -2.035294 0.364321 H -1.334262 -2.913283 -0.021623 H -1.261710 -2.066118 1.333871 Water-30water-NPT-pos-1_03422 FINAL SINGLE POINT ENERGY -76.374643444239 Magnitude (Debye) : 1.77528 O -1.306426 -2.034744 0.361785 H -1.334524 -2.908800 -0.030156 H -1.292657 -2.065661 1.317901 Water-30water-NPT-pos-1_03423 FINAL SINGLE POINT ENERGY -76.374637484968 Magnitude (Debye) : 1.77315 O -1.303318 -2.034057 0.358853 H -1.336039 -2.906458 -0.035835 H -1.325023 -2.066803 1.306380 Water-30water-NPT-pos-1_03424 FINAL SINGLE POINT ENERGY -76.374796187604 Magnitude (Debye) : 1.78125 O -1.299993 -2.033241 0.355284 H -1.338917 -2.906590 -0.038795 H -1.358701 -2.069660 1.303378 Water-30water-NPT-pos-1_03425 FINAL SINGLE POINT ENERGY -76.374967901099 Magnitude (Debye) : 1.79892 O -1.296463 -2.032356 0.351147 H -1.343235 -2.909096 -0.039073 H -1.393680 -2.074030 1.307984 Water-30water-NPT-pos-1_03426 FINAL SINGLE POINT ENERGY -76.374765465662 Magnitude (Debye) : 1.82336 O -1.292771 -2.031494 0.346781 H -1.348978 -2.913426 -0.036632 H -1.429482 -2.079359 1.314902 Water-30water-NPT-pos-1_03427 FINAL SINGLE POINT ENERGY -76.374339421134 Magnitude (Debye) : 1.85075 O -1.288989 -2.030759 0.342595 H -1.356005 -2.918689 -0.031488 H -1.465002 -2.084855 1.317661 Water-30water-NPT-pos-1_03428 FINAL SINGLE POINT ENERGY -76.374253764249 Magnitude (Debye) : 1.87752 O -1.285199 -2.030241 0.338904 H -1.364037 -2.923898 -0.023851 H -1.498834 -2.089665 1.311507 Water-30water-NPT-pos-1_03429 FINAL SINGLE POINT ENERGY -76.374785971336 Magnitude (Debye) : 1.90123 O -1.281470 -2.029997 0.335836 H -1.372683 -2.928285 -0.014230 H -1.529760 -2.093038 1.294768 Water-30water-NPT-pos-1_03430 FINAL SINGLE POINT ENERGY -76.375572994483 Magnitude (Debye) : 1.92078 O -1.277833 -2.030056 0.333321 H -1.381482 -2.931529 -0.003454 H -1.557252 -2.094405 1.269259 Water-30water-NPT-pos-1_03431 FINAL SINGLE POINT ENERGY -76.375945703296 Magnitude (Debye) : 1.93641 O -1.274265 -2.030416 0.331096 H -1.389966 -2.933822 0.007399 H -1.581852 -2.093404 1.240057 Water-30water-NPT-pos-1_03432 FINAL SINGLE POINT ENERGY -76.375735208846 Magnitude (Debye) : 1.94935 O -1.270688 -2.031071 0.328785 H -1.397710 -2.935738 0.017181 H -1.605188 -2.089822 1.214205 Water-30water-NPT-pos-1_03433 FINAL SINGLE POINT ENERGY -76.375513657552 Magnitude (Debye) : 1.96084 O -1.267020 -2.032026 0.326069 H -1.404381 -2.937948 0.024914 H -1.629170 -2.083439 1.197697 Water-30water-NPT-pos-1_03434 FINAL SINGLE POINT ENERGY -76.375580081172 Magnitude (Debye) : 1.97072 O -1.263263 -2.033317 0.322896 H -1.409745 -2.940880 0.030005 H -1.654426 -2.073906 1.191950 Water-30water-NPT-pos-1_03435 FINAL SINGLE POINT ENERGY -76.375496162679 Magnitude (Debye) : 1.97700 O -1.259543 -2.034991 0.319524 H -1.413645 -2.944476 0.032354 H -1.679397 -2.060863 1.192995 Water-30water-NPT-pos-1_03436 FINAL SINGLE POINT ENERGY -76.375074510904 Magnitude (Debye) : 1.97677 O -1.256052 -2.037080 0.316347 H -1.415959 -2.948199 0.032291 H -1.701136 -2.044236 1.194337 Water-30water-NPT-pos-1_03437 FINAL SINGLE POINT ENERGY -76.374779612353 Magnitude (Debye) : 1.96769 O -1.252951 -2.039571 0.313681 H -1.416602 -2.951303 0.030402 H -1.716857 -2.024390 1.190441 Water-30water-NPT-pos-1_03438 FINAL SINGLE POINT ENERGY -76.375041180197 Magnitude (Debye) : 1.94892 O -1.250306 -2.042402 0.311663 H -1.415563 -2.953215 0.027353 H -1.725060 -2.002035 1.178622 Water-30water-NPT-pos-1_03439 FINAL SINGLE POINT ENERGY -76.375667340053 Magnitude (Debye) : 1.92143 O -1.248063 -2.045477 0.310215 H -1.412971 -2.953847 0.023756 H -1.726082 -1.977980 1.159596 Water-30water-NPT-pos-1_03440 FINAL SINGLE POINT ENERGY -76.376011593350 Magnitude (Debye) : 1.88807 O -1.246055 -2.048697 0.309072 H -1.409137 -2.953696 0.020115 H -1.722203 -1.952848 1.137276 Water-30water-NPT-pos-1_03441 FINAL SINGLE POINT ENERGY -76.375777708013 Magnitude (Debye) : 1.85320 O -1.244034 -2.051988 0.307842 H -1.404560 -2.953695 0.016846 H -1.717124 -1.926869 1.117624 Water-30water-NPT-pos-1_03442 FINAL SINGLE POINT ENERGY -76.375373713602 Magnitude (Debye) : 1.82146 O -1.241769 -2.055312 0.306171 H -1.399894 -2.954883 0.014377 H -1.714461 -1.900016 1.106011 Water-30water-NPT-pos-1_03443 FINAL SINGLE POINT ENERGY -76.375087048966 Magnitude (Debye) : 1.79621 O -1.239167 -2.058635 0.303947 H -1.395876 -2.958015 0.013247 H -1.715690 -1.872650 1.103875 Water-30water-NPT-pos-1_03444 FINAL SINGLE POINT ENERGY -76.374548297879 Magnitude (Debye) : 1.77868 O -1.236314 -2.061893 0.301359 H -1.393207 -2.963243 0.014161 H -1.719374 -1.846136 1.107711 Water-30water-NPT-pos-1_03445 FINAL SINGLE POINT ENERGY -76.373660662197 Magnitude (Debye) : 1.76822 O -1.233386 -2.064994 0.298747 H -1.392423 -2.970007 0.017922 H -1.722516 -1.822609 1.111565 Water-30water-NPT-pos-1_03446 FINAL SINGLE POINT ENERGY -76.373017062348 Magnitude (Debye) : 1.76350 O -1.230540 -2.067858 0.296404 H -1.393814 -2.977239 0.025282 H -1.722473 -1.804107 1.110340 Water-30water-NPT-pos-1_03447 FINAL SINGLE POINT ENERGY -76.373142667985 Magnitude (Debye) : 1.76358 O -1.227839 -2.070445 0.294466 H -1.397435 -2.983798 0.036750 H -1.718065 -1.791814 1.101642 Water-30water-NPT-pos-1_03448 FINAL SINGLE POINT ENERGY -76.373898938899 Magnitude (Debye) : 1.76849 O -1.225246 -2.072770 0.292891 H -1.403180 -2.988932 0.052458 H -1.709923 -1.785654 1.086292 Water-30water-NPT-pos-1_03449 FINAL SINGLE POINT ENERGY -76.374647094966 Magnitude (Debye) : 1.77923 O -1.222632 -2.074909 0.291474 H -1.410880 -2.992566 0.072109 H -1.700410 -1.784178 1.068118 Water-30water-NPT-pos-1_03450 FINAL SINGLE POINT ENERGY -76.375027344032 Magnitude (Debye) : 1.79738 O -1.219815 -2.076986 0.289912 H -1.420392 -2.995307 0.095041 H -1.693021 -1.784873 1.052872 Water-30water-NPT-pos-1_03451 FINAL SINGLE POINT ENERGY -76.375390208653 Magnitude (Debye) : 1.82413 O -1.216648 -2.079133 0.287947 H -1.431626 -2.998133 0.120392 H -1.690888 -1.785133 1.045723 Water-30water-NPT-pos-1_03452 FINAL SINGLE POINT ENERGY -76.375893163950 Magnitude (Debye) : 1.85889 O -1.213136 -2.081418 0.285560 H -1.444498 -3.001849 0.147294 H -1.694814 -1.783632 1.048069 Water-30water-NPT-pos-1_03453 FINAL SINGLE POINT ENERGY -76.375993865114 Magnitude (Debye) : 1.89855 O -1.209478 -2.083842 0.283027 H -1.458786 -3.006542 0.174986 H -1.702597 -1.780845 1.056533 Water-30water-NPT-pos-1_03454 FINAL SINGLE POINT ENERGY -76.375442205640 Magnitude (Debye) : 1.93822 O -1.205976 -2.086391 0.280769 H -1.474002 -3.011368 0.202781 H -1.710430 -1.778183 1.065312 Water-30water-NPT-pos-1_03455 FINAL SINGLE POINT ENERGY -76.374713844076 Magnitude (Debye) : 1.97299 O -1.202908 -2.089081 0.279167 H -1.489388 -3.014895 0.229953 H -1.714852 -1.776752 1.069296 Water-30water-NPT-pos-1_03456 FINAL SINGLE POINT ENERGY -76.374393397902 Magnitude (Debye) : 1.99927 O -1.200448 -2.091960 0.278447 H -1.504073 -3.015805 0.255677 H -1.713900 -1.776691 1.065834 Water-30water-NPT-pos-1_03457 FINAL SINGLE POINT ENERGY -76.374517656225 Magnitude (Debye) : 2.01534 O -1.198637 -2.095087 0.278649 H -1.517332 -3.013584 0.279069 H -1.707501 -1.776997 1.055259 Water-30water-NPT-pos-1_03458 FINAL SINGLE POINT ENERGY -76.374636584974 Magnitude (Debye) : 2.02146 O -1.197385 -2.098524 0.279630 H -1.528799 -3.008890 0.299305 H -1.697424 -1.775629 1.040716 Water-30water-NPT-pos-1_03459 FINAL SINGLE POINT ENERGY -76.374503284108 Magnitude (Debye) : 2.01976 O -1.196500 -2.102324 0.281111 H -1.538588 -3.003443 0.315768 H -1.686757 -1.769887 1.027276 Water-30water-NPT-pos-1_03460 FINAL SINGLE POINT ENERGY -76.374492231212 Magnitude (Debye) : 2.01337 O -1.195774 -2.106516 0.282804 H -1.547245 -2.999435 0.328183 H -1.678587 -1.757337 1.019841 Water-30water-NPT-pos-1_03461 FINAL SINGLE POINT ENERGY -76.374898274891 Magnitude (Debye) : 2.00468 O -1.195109 -2.111064 0.284589 H -1.555532 -2.998610 0.336666 H -1.674168 -1.737208 1.020306 Water-30water-NPT-pos-1_03462 FINAL SINGLE POINT ENERGY -76.375230976139 Magnitude (Debye) : 1.99407 O -1.194580 -2.115859 0.286599 H -1.564117 -3.001446 0.341654 H -1.672109 -1.711278 1.026279 Water-30water-NPT-pos-1_03463 FINAL SINGLE POINT ENERGY -76.375031762040 Magnitude (Debye) : 1.98026 O -1.194371 -2.120758 0.289120 H -1.573325 -3.006882 0.343776 H -1.669501 -1.683256 1.032804 Water-30water-NPT-pos-1_03464 FINAL SINGLE POINT ENERGY -76.374592655714 Magnitude (Debye) : 1.96186 O -1.194655 -2.125643 0.292413 H -1.583129 -3.012798 0.343743 H -1.663717 -1.657229 1.035210 Water-30water-NPT-pos-1_03465 FINAL SINGLE POINT ENERGY -76.374531619943 Magnitude (Debye) : 1.93856 O -1.195512 -2.130445 0.296604 H -1.593350 -3.016921 0.342293 H -1.653503 -1.636310 1.030905 Water-30water-NPT-pos-1_03466 FINAL SINGLE POINT ENERGY -76.375027377238 Magnitude (Debye) : 1.91158 O -1.196899 -2.135143 0.301646 H -1.603925 -3.017688 0.340163 H -1.639268 -1.621873 1.019955 Water-30water-NPT-pos-1_03467 FINAL SINGLE POINT ENERGY -76.375642713540 Magnitude (Debye) : 1.88369 O -1.198657 -2.139768 0.307329 H -1.615124 -3.014752 0.338052 H -1.622972 -1.613227 1.005014 Water-30water-NPT-pos-1_03468 FINAL SINGLE POINT ENERGY -76.375831679456 Magnitude (Debye) : 1.85908 O -1.200537 -2.144411 0.313316 H -1.627639 -3.009010 0.336575 H -1.607703 -1.607754 0.990738 Water-30water-NPT-pos-1_03469 FINAL SINGLE POINT ENERGY -76.375684360183 Magnitude (Debye) : 1.84247 O -1.202270 -2.149185 0.319246 H -1.642495 -3.002195 0.336209 H -1.596748 -1.601903 0.982277 Water-30water-NPT-pos-1_03470 FINAL SINGLE POINT ENERGY -76.375679125505 Magnitude (Debye) : 1.83751 O -1.203675 -2.154144 0.324888 H -1.660761 -2.996067 0.337291 H -1.592130 -1.593275 0.982806 Water-30water-NPT-pos-1_03471 FINAL SINGLE POINT ENERGY -76.375732646974 Magnitude (Debye) : 1.84504 O -1.204746 -2.159221 0.330269 H -1.683089 -2.991486 0.340009 H -1.593553 -1.582496 0.991629 Water-30water-NPT-pos-1_03472 FINAL SINGLE POINT ENERGY -76.375409108090 Magnitude (Debye) : 1.86278 O -1.205646 -2.164271 0.335627 H -1.709306 -2.987878 0.344406 H -1.598805 -1.572896 1.004850 Water-30water-NPT-pos-1_03473 FINAL SINGLE POINT ENERGY -76.374798632540 Magnitude (Debye) : 1.88673 O -1.206617 -2.169180 0.341257 H -1.738317 -2.983485 0.350372 H -1.605145 -1.568344 1.017825 Water-30water-NPT-pos-1_03474 FINAL SINGLE POINT ENERGY -76.374447701608 Magnitude (Debye) : 1.91289 O -1.207882 -2.173914 0.347383 H -1.768416 -2.976239 0.357639 H -1.610416 -1.571323 1.027194 Water-30water-NPT-pos-1_03475 FINAL SINGLE POINT ENERGY -76.374660001941 Magnitude (Debye) : 1.93832 O -1.209588 -2.178521 0.354096 H -1.797836 -2.964732 0.365787 H -1.613535 -1.582108 1.031752 Water-30water-NPT-pos-1_03476 FINAL SINGLE POINT ENERGY -76.375133435731 Magnitude (Debye) : 1.96135 O -1.211774 -2.183103 0.361345 H -1.825278 -2.948832 0.374265 H -1.614580 -1.598706 1.032601 Water-30water-NPT-pos-1_03477 FINAL SINGLE POINT ENERGY -76.375285241642 Magnitude (Debye) : 1.98163 O -1.214373 -2.187799 0.368955 H -1.850235 -2.929817 0.382415 H -1.614662 -1.617279 1.032859 Water-30water-NPT-pos-1_03478 FINAL SINGLE POINT ENERGY -76.374955877518 Magnitude (Debye) : 1.99994 O -1.217245 -2.192740 0.376688 H -1.873042 -2.910041 0.389527 H -1.615414 -1.633196 1.036667 Water-30water-NPT-pos-1_03479 FINAL SINGLE POINT ENERGY -76.374554277754 Magnitude (Debye) : 2.01711 O -1.220258 -2.197989 0.384368 H -1.894598 -2.892202 0.394923 H -1.617949 -1.642861 1.047258 Water-30water-NPT-pos-1_03480 FINAL SINGLE POINT ENERGY -76.374293749220 Magnitude (Debye) : 2.03269 O -1.223396 -2.203480 0.392000 H -1.915769 -2.878419 0.398039 H -1.621788 -1.645464 1.064950 Water-30water-NPT-pos-1_03481 FINAL SINGLE POINT ENERGY -76.373942025128 Magnitude (Debye) : 2.04426 O -1.226791 -2.209055 0.399787 H -1.936701 -2.869498 0.398505 H -1.624841 -1.643134 1.086874 Water-30water-NPT-pos-1_03482 FINAL SINGLE POINT ENERGY -76.373458290474 Magnitude (Debye) : 2.04847 O -1.230659 -2.214547 0.408003 H -1.956513 -2.864808 0.396200 H -1.624540 -1.639375 1.108709 Water-30water-NPT-pos-1_03483 FINAL SINGLE POINT ENERGY -76.373236425722 Magnitude (Debye) : 2.04250 O -1.235201 -2.219847 0.416869 H -1.973638 -2.862801 0.391299 H -1.619033 -1.637295 1.126723 Water-30water-NPT-pos-1_03484 FINAL SINGLE POINT ENERGY -76.373653308116 Magnitude (Debye) : 2.02513 O -1.240517 -2.224920 0.426467 H -1.986545 -2.861794 0.384251 H -1.607783 -1.638602 1.138982 Water-30water-NPT-pos-1_03485 FINAL SINGLE POINT ENERGY -76.374606681100 Magnitude (Debye) : 1.99697 O -1.246571 -2.229795 0.436721 H -1.994437 -2.860639 0.375703 H -1.591641 -1.643260 1.145776 Water-30water-NPT-pos-1_03486 FINAL SINGLE POINT ENERGY -76.375540467137 Magnitude (Debye) : 1.96054 O -1.253189 -2.234554 0.447412 H -1.997651 -2.859073 0.366380 H -1.572606 -1.649550 1.149560 Water-30water-NPT-pos-1_03487 FINAL SINGLE POINT ENERGY -76.375985736805 Magnitude (Debye) : 1.91999 O -1.260090 -2.239306 0.458226 H -1.997677 -2.857734 0.356974 H -1.553316 -1.654589 1.154298 Water-30water-NPT-pos-1_03488 FINAL SINGLE POINT ENERGY -76.375997707051 Magnitude (Debye) : 1.88027 O -1.266967 -2.244131 0.468865 H -1.996806 -2.857813 0.348056 H -1.536231 -1.655618 1.163884 Water-30water-NPT-pos-1_03489 FINAL SINGLE POINT ENERGY -76.375801651324 Magnitude (Debye) : 1.84555 O -1.273587 -2.249015 0.479177 H -1.997370 -2.860411 0.340114 H -1.522791 -1.651774 1.179973 Water-30water-NPT-pos-1_03490 FINAL SINGLE POINT ENERGY -76.375276980876 Magnitude (Debye) : 1.81803 O -1.279854 -2.253836 0.489223 H -2.000844 -2.865801 0.333695 H -1.513217 -1.644982 1.200901 Water-30water-NPT-pos-1_03491 FINAL SINGLE POINT ENERGY -76.374346029437 Magnitude (Debye) : 1.79785 O -1.285808 -2.258437 0.499192 H -2.007270 -2.873032 0.329533 H -1.507068 -1.638951 1.222802 Water-30water-NPT-pos-1_03492 FINAL SINGLE POINT ENERGY -76.373395650300 Magnitude (Debye) : 1.78417 O -1.291553 -2.262717 0.509264 H -2.015446 -2.880217 0.328507 H -1.503898 -1.637253 1.241791 Water-30water-NPT-pos-1_03493 FINAL SINGLE POINT ENERGY -76.372993449613 Magnitude (Debye) : 1.77630 O -1.297196 -2.266666 0.519524 H -2.023704 -2.885323 0.331433 H -1.503553 -1.641939 1.255547 Water-30water-NPT-pos-1_03494 FINAL SINGLE POINT ENERGY -76.373340334015 Magnitude (Debye) : 1.77415 O -1.302789 -2.270355 0.529938 H -2.030772 -2.887001 0.338788 H -1.506189 -1.653040 1.263924 Water-30water-NPT-pos-1_03495 FINAL SINGLE POINT ENERGY -76.374117625070 Magnitude (Debye) : 1.77825 O -1.308299 -2.273895 0.540367 H -2.036343 -2.885090 0.350508 H -1.512182 -1.668666 1.268909 Water-30water-NPT-pos-1_03496 FINAL SINGLE POINT ENERGY -76.374828844035 Magnitude (Debye) : 1.78957 O -1.313614 -2.277403 0.550609 H -2.041233 -2.880697 0.365950 H -1.522003 -1.685595 1.274040 Water-30water-NPT-pos-1_03497 FINAL SINGLE POINT ENERGY -76.375324264794 Magnitude (Debye) : 1.80903 O -1.318585 -2.280964 0.560473 H -2.047094 -2.875842 0.384028 H -1.535967 -1.700450 1.283094 Water-30water-NPT-pos-1_03498 FINAL SINGLE POINT ENERGY -76.375716593070 Magnitude (Debye) : 1.83653 O -1.323105 -2.284583 0.569891 H -2.055644 -2.872688 0.403517 H -1.553828 -1.711271 1.298189 Water-30water-NPT-pos-1_03499 FINAL SINGLE POINT ENERGY -76.375895607059 Magnitude (Debye) : 1.86989 O -1.327197 -2.288192 0.578974 H -2.067611 -2.872564 0.423394 H -1.574437 -1.718464 1.318504 Water-30water-NPT-pos-1_03500 FINAL SINGLE POINT ENERGY -76.375615640848 Magnitude (Debye) : 1.90487 O -1.331045 -2.291701 0.587966 H -2.082023 -2.875378 0.442998 H -1.595835 -1.724241 1.340806 Water-30water-NPT-pos-1_03501 FINAL SINGLE POINT ENERGY -76.374988050084 Magnitude (Debye) : 1.93656 O -1.334932 -2.295066 0.597128 H -2.096469 -2.879852 0.461959 H -1.615773 -1.731133 1.361246 Water-30water-NPT-pos-1_03502 FINAL SINGLE POINT ENERGY -76.374503424054 Magnitude (Debye) : 1.96085 O -1.339140 -2.298305 0.606648 H -2.108163 -2.884374 0.479993 H -1.632293 -1.740789 1.376978 Water-30water-NPT-pos-1_03503 FINAL SINGLE POINT ENERGY -76.374559786183 Magnitude (Debye) : 1.97516 O -1.343854 -2.301478 0.616596 H -2.115057 -2.887878 0.496746 H -1.644129 -1.753467 1.386985 Water-30water-NPT-pos-1_03504 FINAL SINGLE POINT ENERGY -76.375061132442 Magnitude (Debye) : 1.97874 O -1.349109 -2.304652 0.626914 H -2.116553 -2.890363 0.511752 H -1.650918 -1.767998 1.392295 Water-30water-NPT-pos-1_03505 FINAL SINGLE POINT ENERGY -76.375557153676 Magnitude (Debye) : 1.97265 O -1.354779 -2.307884 0.637429 H -2.113643 -2.892982 0.524474 H -1.653217 -1.782066 1.395734 Water-30water-NPT-pos-1_03506 FINAL SINGLE POINT ENERGY -76.375776855818 Magnitude (Debye) : 1.95948 O -1.360624 -2.311211 0.647898 H -2.108524 -2.897700 0.534415 H -1.652255 -1.792847 1.401143 Water-30water-NPT-pos-1_03507 FINAL SINGLE POINT ENERGY -76.375897362938 Magnitude (Debye) : 1.94236 O -1.366396 -2.314645 0.658108 H -2.103678 -2.906536 0.541308 H -1.649364 -1.798118 1.411851 Water-30water-NPT-pos-1_03508 FINAL SINGLE POINT ENERGY -76.376036067831 Magnitude (Debye) : 1.92348 O -1.371957 -2.318174 0.667973 H -2.100641 -2.920527 0.545321 H -1.645315 -1.797459 1.428926 Water-30water-NPT-pos-1_03509 FINAL SINGLE POINT ENERGY -76.375866384077 Magnitude (Debye) : 1.90312 O -1.377337 -2.321763 0.677563 H -2.099195 -2.938997 0.547172 H -1.640093 -1.792637 1.450522 Water-30water-NPT-pos-1_03510 FINAL SINGLE POINT ENERGY -76.375122635327 Magnitude (Debye) : 1.88030 O -1.382686 -2.325383 0.687037 H -2.097612 -2.959725 0.548045 H -1.633301 -1.786757 1.473002 Water-30water-NPT-pos-1_03511 FINAL SINGLE POINT ENERGY -76.374114227158 Magnitude (Debye) : 1.85420 O -1.388159 -2.329026 0.696537 H -2.093753 -2.979927 0.549322 H -1.624731 -1.782917 1.492778 Water-30water-NPT-pos-1_03512 FINAL SINGLE POINT ENERGY -76.373408470574 Magnitude (Debye) : 1.82511 O -1.393833 -2.332697 0.706130 H -2.086216 -2.997402 0.552257 H -1.614673 -1.783238 1.507608 Water-30water-NPT-pos-1_03513 FINAL SINGLE POINT ENERGY -76.373268526986 Magnitude (Debye) : 1.79468 O -1.399658 -2.336389 0.715780 H -2.074980 -3.011299 0.557722 H -1.603927 -1.788469 1.517084 Water-30water-NPT-pos-1_03514 FINAL SINGLE POINT ENERGY -76.373441402542 Magnitude (Debye) : 1.76576 O -1.405457 -2.340067 0.725356 H -2.061487 -3.022383 0.566082 H -1.593654 -1.797981 1.522605 Water-30water-NPT-pos-1_03515 FINAL SINGLE POINT ENERGY -76.373525229618 Magnitude (Debye) : 1.74219 O -1.410973 -2.343670 0.734657 H -2.048208 -3.032763 0.577229 H -1.585164 -1.810049 1.527008 Water-30water-NPT-pos-1_03516 FINAL SINGLE POINT ENERGY -76.373456798196 Magnitude (Debye) : 1.72805 O -1.415955 -2.347164 0.743455 H -2.037722 -3.044984 0.590823 H -1.579674 -1.822455 1.533766 Water-30water-NPT-pos-1_03517 FINAL SINGLE POINT ENERGY -76.373465831160 Magnitude (Debye) : 1.72629 O -1.420257 -2.350568 0.751568 H -2.031543 -3.060668 0.606638 H -1.578052 -1.833426 1.545661 Water-30water-NPT-pos-1_03518 FINAL SINGLE POINT ENERGY -76.373567989793 Magnitude (Debye) : 1.73732 O -1.423899 -2.353963 0.758931 H -2.029372 -3.079476 0.624780 H -1.580605 -1.842527 1.563428 Water-30water-NPT-pos-1_03519 FINAL SINGLE POINT ENERGY -76.373501870326 Magnitude (Debye) : 1.75895 O -1.427042 -2.357449 0.765629 H -2.029379 -3.099217 0.645591 H -1.587042 -1.850830 1.585342 Water-30water-NPT-pos-1_03520 FINAL SINGLE POINT ENERGY -76.373241217226 Magnitude (Debye) : 1.78756 O -1.429904 -2.361110 0.771852 H -2.029236 -3.117008 0.669319 H -1.596609 -1.860180 1.608116 Water-30water-NPT-pos-1_03521 FINAL SINGLE POINT ENERGY -76.373110438874 Magnitude (Debye) : 1.81952 O -1.432679 -2.364988 0.777821 H -2.027160 -3.130600 0.695855 H -1.608316 -1.872183 1.628327 Water-30water-NPT-pos-1_03522 FINAL SINGLE POINT ENERGY -76.373428011452 Magnitude (Debye) : 1.85193 O -1.435476 -2.369069 0.783719 H -2.022502 -3.139261 0.724644 H -1.621137 -1.887543 1.643499 Water-30water-NPT-pos-1_03523 FINAL SINGLE POINT ENERGY -76.374144766372 Magnitude (Debye) : 1.88283 O -1.438298 -2.373274 0.789653 H -2.015860 -3.144053 0.754753 H -1.634143 -1.905869 1.652595 Water-30water-NPT-pos-1_03524 FINAL SINGLE POINT ENERGY -76.374921065585 Magnitude (Debye) : 1.91121 O -1.441062 -2.377481 0.795636 H -2.008777 -3.147514 0.785068 H -1.646599 -1.925782 1.656111 Water-30water-NPT-pos-1_03525 FINAL SINGLE POINT ENERGY -76.375434133372 Magnitude (Debye) : 1.93689 O -1.443655 -2.381601 0.801592 H -2.003013 -3.152691 0.814510 H -1.658067 -1.945170 1.655940 Water-30water-NPT-pos-1_03526 FINAL SINGLE POINT ENERGY -76.375594750374 Magnitude (Debye) : 1.96000 O -1.446010 -2.385661 0.807385 H -1.999588 -3.161728 0.842154 H -1.668434 -1.961556 1.654921 Water-30water-NPT-pos-1_03527 FINAL SINGLE POINT ENERGY -76.375474603725 Magnitude (Debye) : 1.98007 O -1.448159 -2.389827 0.812881 H -1.998118 -3.174763 0.867217 H -1.677778 -1.972671 1.655907 Water-30water-NPT-pos-1_03528 FINAL SINGLE POINT ENERGY -76.375189323578 Magnitude (Debye) : 1.99556 O -1.450229 -2.394344 0.818026 H -1.997008 -3.189996 0.889020 H -1.686064 -1.977138 1.660480 Water-30water-NPT-pos-1_03529 FINAL SINGLE POINT ENERGY -76.374838781153 Magnitude (Debye) : 2.00418 O -1.452391 -2.399410 0.822890 H -1.994305 -3.204814 0.907040 H -1.692876 -1.974931 1.668073 Water-30water-NPT-pos-1_03530 FINAL SINGLE POINT ENERGY -76.374525304371 Magnitude (Debye) : 2.00379 O -1.454797 -2.405100 0.827641 H -1.988596 -3.217122 0.921042 H -1.697440 -1.967282 1.676228 Water-30water-NPT-pos-1_03531 FINAL SINGLE POINT ENERGY -76.374376004143 Magnitude (Debye) : 1.99326 O -1.457522 -2.411341 0.832463 H -1.979538 -3.226225 0.931185 H -1.698936 -1.956136 1.681787 Water-30water-NPT-pos-1_03532 FINAL SINGLE POINT ENERGY -76.374478403138 Magnitude (Debye) : 1.97282 O -1.460532 -2.417925 0.837471 H -1.967952 -3.233110 0.938034 H -1.696847 -1.943514 1.682172 Water-30water-NPT-pos-1_03533 FINAL SINGLE POINT ENERGY -76.374809498202 Magnitude (Debye) : 1.94407 O -1.463690 -2.424570 0.842667 H -1.955537 -3.240103 0.942479 H -1.691176 -1.931027 1.676186 Water-30water-NPT-pos-1_03534 FINAL SINGLE POINT ENERGY -76.375261887799 Magnitude (Debye) : 1.90968 O -1.466808 -2.431020 0.847942 H -1.944215 -3.249881 0.945560 H -1.682526 -1.919573 1.664325 Water-30water-NPT-pos-1_03535 FINAL SINGLE POINT ENERGY -76.375605437690 Magnitude (Debye) : 1.87296 O -1.469729 -2.437176 0.853096 H -1.935268 -3.264011 0.948249 H -1.672044 -1.909158 1.648743 Water-30water-NPT-pos-1_03536 FINAL SINGLE POINT ENERGY -76.375539466531 Magnitude (Debye) : 1.83739 O -1.472371 -2.443156 0.857884 H -1.928771 -3.281862 0.951295 H -1.661215 -1.898967 1.632789 Water-30water-NPT-pos-1_03537 FINAL SINGLE POINT ENERGY -76.374996603491 Magnitude (Debye) : 1.80584 O -1.474736 -2.449239 0.862074 H -1.923780 -3.300795 0.955230 H -1.651489 -1.887880 1.619942 Water-30water-NPT-pos-1_03538 FINAL SINGLE POINT ENERGY -76.374238097733 Magnitude (Debye) : 1.78022 O -1.476871 -2.455695 0.865528 H -1.919062 -3.317488 0.960475 H -1.643874 -1.875444 1.612368 Water-30water-NPT-pos-1_03539 FINAL SINGLE POINT ENERGY -76.373539788606 Magnitude (Debye) : 1.76162 O -1.478834 -2.462630 0.868248 H -1.913800 -3.329415 0.967442 H -1.638733 -1.862699 1.609978 Water-30water-NPT-pos-1_03540 FINAL SINGLE POINT ENERGY -76.373009745769 Magnitude (Debye) : 1.75083 O -1.480656 -2.469940 0.870354 H -1.907958 -3.335766 0.976572 H -1.635912 -1.852059 1.610772 Water-30water-NPT-pos-1_03541 FINAL SINGLE POINT ENERGY -76.372736229258 Magnitude (Debye) : 1.74847 O -1.482319 -2.477348 0.871997 H -1.902310 -3.337668 0.988308 H -1.635047 -1.846313 1.612139 Water-30water-NPT-pos-1_03542 FINAL SINGLE POINT ENERGY -76.372878627648 Magnitude (Debye) : 1.75484 O -1.483746 -2.484508 0.873287 H -1.898194 -3.337703 1.003045 H -1.635812 -1.847496 1.612097 Water-30water-NPT-pos-1_03543 FINAL SINGLE POINT ENERGY -76.373524870704 Magnitude (Debye) : 1.76993 O -1.484846 -2.491141 0.874255 H -1.896978 -3.338769 1.021008 H -1.638043 -1.856193 1.609970 Water-30water-NPT-pos-1_03544 FINAL SINGLE POINT ENERGY -76.374486470049 Magnitude (Debye) : 1.79351 O -1.485564 -2.497175 0.874870 H -1.899361 -3.342571 1.042046 H -1.641781 -1.871317 1.606585 Water-30water-NPT-pos-1_03545 FINAL SINGLE POINT ENERGY -76.375296231426 Magnitude (Debye) : 1.82484 O -1.485928 -2.502798 0.875068 H -1.904915 -3.348670 1.065387 H -1.647235 -1.890313 1.604072 Water-30water-NPT-pos-1_03546 FINAL SINGLE POINT ENERGY -76.375648681209 Magnitude (Debye) : 1.86209 O -1.486034 -2.508378 0.874796 H -1.912242 -3.354862 1.089608 H -1.654661 -1.909914 1.605119 Water-30water-NPT-pos-1_03547 FINAL SINGLE POINT ENERGY -76.375652900274 Magnitude (Debye) : 1.90233 O -1.486018 -2.514272 0.874078 H -1.919602 -3.358553 1.112903 H -1.664093 -1.927389 1.611603 Water-30water-NPT-pos-1_03548 FINAL SINGLE POINT ENERGY -76.375482519441 Magnitude (Debye) : 1.94203 O -1.486022 -2.520660 0.873067 H -1.925587 -3.358108 1.133516 H -1.675063 -1.941670 1.623262 Water-30water-NPT-pos-1_03549 FINAL SINGLE POINT ENERGY -76.375088361033 Magnitude (Debye) : 1.97768 O -1.486169 -2.527485 0.872033 H -1.929540 -3.353590 1.150143 H -1.686534 -1.953444 1.637505 Water-30water-NPT-pos-1_03550 FINAL SINGLE POINT ENERGY -76.374450655659 Magnitude (Debye) : 2.00633 O -1.486530 -2.534503 0.871267 H -1.931721 -3.346848 1.162151 H -1.697179 -1.964206 1.650582 Water-30water-NPT-pos-1_03551 FINAL SINGLE POINT ENERGY -76.373806116830 Magnitude (Debye) : 2.02600 O -1.487101 -2.541382 0.870980 H -1.933171 -3.341033 1.169573 H -1.705783 -1.975180 1.659110 Water-30water-NPT-pos-1_03552 FINAL SINGLE POINT ENERGY -76.373538421332 Magnitude (Debye) : 2.03580 O -1.487823 -2.547824 0.871263 H -1.935249 -3.339579 1.172824 H -1.711570 -1.986729 1.661105 Water-30water-NPT-pos-1_03553 FINAL SINGLE POINT ENERGY -76.373826496443 Magnitude (Debye) : 2.03583 O -1.488637 -2.553694 0.872100 H -1.938897 -3.344812 1.172215 H -1.714370 -1.998206 1.656441 Water-30water-NPT-pos-1_03554 FINAL SINGLE POINT ENERGY -76.374417603600 Magnitude (Debye) : 2.02679 O -1.489521 -2.559098 0.873396 H -1.944025 -3.356845 1.167557 H -1.714651 -2.008051 1.646857 Water-30water-NPT-pos-1_03555 FINAL SINGLE POINT ENERGY -76.374881835127 Magnitude (Debye) : 2.00969 O -1.490501 -2.564351 0.875004 H -1.949503 -3.373562 1.158215 H -1.713430 -2.014142 1.635521 Water-30water-NPT-pos-1_03556 FINAL SINGLE POINT ENERGY -76.375134456531 Magnitude (Debye) : 1.98564 O -1.491620 -2.569840 0.876760 H -1.953759 -3.391669 1.143595 H -1.711979 -2.014533 1.625932 Water-30water-NPT-pos-1_03557 FINAL SINGLE POINT ENERGY -76.375360322142 Magnitude (Debye) : 1.95565 O -1.492914 -2.575846 0.878547 H -1.955532 -3.408075 1.123654 H -1.711368 -2.008544 1.620305 Water-30water-NPT-pos-1_03558 FINAL SINGLE POINT ENERGY -76.375508312255 Magnitude (Debye) : 1.92073 O -1.494403 -2.582421 0.880354 H -1.954381 -3.420914 1.099135 H -1.712107 -1.997579 1.618417 Water-30water-NPT-pos-1_03559 FINAL SINGLE POINT ENERGY -76.375296859697 Magnitude (Debye) : 1.88229 O -1.496062 -2.589367 0.882253 H -1.950871 -3.430052 1.071492 H -1.714178 -1.984883 1.617942 Water-30water-NPT-pos-1_03560 FINAL SINGLE POINT ENERGY -76.374675963974 Magnitude (Debye) : 1.84244 O -1.497806 -2.596311 0.884321 H -1.946447 -3.437003 1.042566 H -1.717390 -1.974311 1.615955 Water-30water-NPT-pos-1_03561 FINAL SINGLE POINT ENERGY -76.373975897727 Magnitude (Debye) : 1.80386 O -1.499498 -2.602855 0.886576 H -1.942998 -3.444199 1.014144 H -1.721708 -1.969003 1.610386 Water-30water-NPT-pos-1_03562 FINAL SINGLE POINT ENERGY -76.373549217551 Magnitude (Debye) : 1.76960 O -1.500997 -2.608744 0.888961 H -1.942149 -3.453690 0.987529 H -1.727446 -1.970522 1.600800 Water-30water-NPT-pos-1_03563 FINAL SINGLE POINT ENERGY -76.373343025208 Magnitude (Debye) : 1.74300 O -1.502211 -2.613983 0.891343 H -1.944561 -3.465839 0.963368 H -1.735331 -1.978508 1.588594 Water-30water-NPT-pos-1_03564 FINAL SINGLE POINT ENERGY -76.373044305252 Magnitude (Debye) : 1.72709 O -1.503108 -2.618850 0.893528 H -1.949753 -3.478972 0.941816 H -1.746499 -1.990808 1.576720 Water-30water-NPT-pos-1_03565 FINAL SINGLE POINT ENERGY -76.372668713952 Magnitude (Debye) : 1.72356 O -1.503703 -2.623762 0.895294 H -1.956525 -3.490264 0.922820 H -1.762321 -2.004321 1.568762 Water-30water-NPT-pos-1_03566 FINAL SINGLE POINT ENERGY -76.372656838881 Magnitude (Debye) : 1.73215 O -1.504033 -2.629068 0.896492 H -1.963633 -3.497147 0.906319 H -1.783890 -2.016614 1.567267 Water-30water-NPT-pos-1_03567 FINAL SINGLE POINT ENERGY -76.373149088192 Magnitude (Debye) : 1.75124 O -1.504166 -2.634864 0.897136 H -1.970310 -3.498394 0.892279 H -1.811307 -2.027478 1.572150 Water-30water-NPT-pos-1_03568 FINAL SINGLE POINT ENERGY -76.373749391285 Magnitude (Debye) : 1.77861 O -1.504201 -2.640961 0.897419 H -1.976518 -3.494587 0.880628 H -1.843332 -2.038990 1.580569 Water-30water-NPT-pos-1_03569 FINAL SINGLE POINT ENERGY -76.374144815065 Magnitude (Debye) : 1.81163 O -1.504230 -2.646981 0.897610 H -1.982930 -3.488002 0.871129 H -1.877733 -2.054018 1.588434 Water-30water-NPT-pos-1_03570 FINAL SINGLE POINT ENERGY -76.374454280065 Magnitude (Debye) : 1.84757 O -1.504315 -2.652518 0.897947 H -1.990629 -3.481896 0.863314 H -1.912037 -2.074612 1.592215 Water-30water-NPT-pos-1_03571 FINAL SINGLE POINT ENERGY -76.374933886358 Magnitude (Debye) : 1.88417 O -1.504504 -2.657306 0.898574 H -2.000459 -3.479246 0.856501 H -1.944227 -2.101181 1.590044 Water-30water-NPT-pos-1_03572 FINAL SINGLE POINT ENERGY -76.375465769326 Magnitude (Debye) : 1.91977 O -1.504860 -2.661333 0.899517 H -2.012262 -3.481442 0.849905 H -1.973241 -2.132357 1.582080 Water-30water-NPT-pos-1_03573 FINAL SINGLE POINT ENERGY -76.375566815708 Magnitude (Debye) : 1.95298 O -1.505466 -2.664847 0.900685 H -2.024540 -3.487809 0.842763 H -1.999250 -2.165299 1.570389 Water-30water-NPT-pos-1_03574 FINAL SINGLE POINT ENERGY -76.375027001666 Magnitude (Debye) : 1.98224 O -1.506399 -2.668255 0.901903 H -2.034893 -3.496286 0.834433 H -2.023596 -2.196395 1.558296 Water-30water-NPT-pos-1_03575 FINAL SINGLE POINT ENERGY -76.374276664959 Magnitude (Debye) : 2.00577 O -1.507714 -2.671950 0.902991 H -2.040866 -3.504595 0.824446 H -2.048068 -2.222388 1.549060 Water-30water-NPT-pos-1_03576 FINAL SINGLE POINT ENERGY -76.373898880769 Magnitude (Debye) : 2.02162 O -1.509472 -2.676162 0.903864 H -2.040700 -3.511164 0.812555 H -2.073592 -2.241541 1.544256 Water-30water-NPT-pos-1_03577 FINAL SINGLE POINT ENERGY -76.373974460004 Magnitude (Debye) : 2.02796 O -1.511770 -2.680890 0.904584 H -2.033769 -3.515595 0.798732 H -2.099293 -2.254107 1.542940 Water-30water-NPT-pos-1_03578 FINAL SINGLE POINT ENERGY -76.374228289241 Magnitude (Debye) : 2.02356 O -1.514702 -2.685923 0.905311 H -2.020696 -3.518798 0.783097 H -2.122819 -2.261769 1.542373 Water-30water-NPT-pos-1_03579 FINAL SINGLE POINT ENERGY -76.374527989916 Magnitude (Debye) : 2.00837 O -1.518295 -2.690934 0.906209 H -2.003176 -3.522817 0.765795 H -2.141617 -2.266591 1.539594 Water-30water-NPT-pos-1_03580 FINAL SINGLE POINT ENERGY -76.374961102045 Magnitude (Debye) : 1.98374 O -1.522478 -2.695607 0.907378 H -1.983426 -3.530156 0.746958 H -2.154135 -2.270229 1.532713 Water-30water-NPT-pos-1_03581 FINAL SINGLE POINT ENERGY -76.375509507976 Magnitude (Debye) : 1.95223 O -1.527107 -2.699765 0.908811 H -1.963367 -3.542551 0.726837 H -2.160489 -2.273512 1.521503 Water-30water-NPT-pos-1_03582 FINAL SINGLE POINT ENERGY -76.375802749298 Magnitude (Debye) : 1.91719 O -1.531993 -2.703452 0.910383 H -1.943967 -3.559767 0.706054 H -2.162597 -2.276319 1.507430 Water-30water-NPT-pos-1_03583 FINAL SINGLE POINT ENERGY -76.375441688531 Magnitude (Debye) : 1.88209 O -1.536927 -2.706923 0.911862 H -1.925239 -3.579389 0.685745 H -2.163777 -2.277732 1.493173 Water-30water-NPT-pos-1_03584 FINAL SINGLE POINT ENERGY -76.374585563059 Magnitude (Debye) : 1.84962 O -1.541703 -2.710524 0.912991 H -1.906836 -3.597816 0.667399 H -2.167664 -2.276651 1.481543 Water-30water-NPT-pos-1_03585 FINAL SINGLE POINT ENERGY -76.373814672487 Magnitude (Debye) : 1.82135 O -1.546182 -2.714513 0.913600 H -1.888675 -3.611657 0.652511 H -2.176590 -2.272786 1.473998 Water-30water-NPT-pos-1_03586 FINAL SINGLE POINT ENERGY -76.373431491159 Magnitude (Debye) : 1.79808 O -1.550343 -2.718944 0.913681 H -1.871223 -3.618802 0.642201 H -2.190425 -2.267401 1.469724 Water-30water-NPT-pos-1_03587 FINAL SINGLE POINT ENERGY -76.373329127715 Magnitude (Debye) : 1.78062 O -1.554257 -2.723629 0.913374 H -1.855523 -3.619048 0.636919 H -2.206922 -2.263009 1.466145 Water-30water-NPT-pos-1_03588 FINAL SINGLE POINT ENERGY -76.373371799061 Magnitude (Debye) : 1.77010 O -1.557996 -2.728202 0.912882 H -1.843098 -3.614402 0.636247 H -2.223162 -2.262271 1.460379 Water-30water-NPT-pos-1_03589 FINAL SINGLE POINT ENERGY -76.373593415547 Magnitude (Debye) : 1.76772 O -1.561571 -2.732236 0.912397 H -1.835726 -3.608822 0.638928 H -2.236963 -2.266931 1.450532 Water-30water-NPT-pos-1_03590 FINAL SINGLE POINT ENERGY -76.374123577592 Magnitude (Debye) : 1.77469 O -1.564918 -2.735393 0.912042 H -1.834990 -3.606925 0.643286 H -2.247701 -2.277245 1.436331 Water-30water-NPT-pos-1_03591 FINAL SINGLE POINT ENERGY -76.374879906681 Magnitude (Debye) : 1.79209 O -1.567918 -2.737577 0.911823 H -1.841607 -3.611664 0.648004 H -2.256575 -2.291860 1.419192 Water-30water-NPT-pos-1_03592 FINAL SINGLE POINT ENERGY -76.375383501814 Magnitude (Debye) : 1.82004 O -1.570444 -2.739021 0.911613 H -1.854929 -3.622463 0.652734 H -2.266304 -2.308177 1.401759 Water-30water-NPT-pos-1_03593 FINAL SINGLE POINT ENERGY -76.375351318280 Magnitude (Debye) : 1.85652 O -1.572423 -2.740184 0.911224 H -1.873065 -3.635589 0.657979 H -2.279942 -2.323289 1.386832 Water-30water-NPT-pos-1_03594 FINAL SINGLE POINT ENERGY -76.375018008911 Magnitude (Debye) : 1.89738 O -1.573918 -2.741516 0.910533 H -1.893510 -3.646289 0.664445 H -2.298950 -2.335281 1.375937 Water-30water-NPT-pos-1_03595 FINAL SINGLE POINT ENERGY -76.374665441209 Magnitude (Debye) : 1.93773 O -1.575168 -2.743276 0.909559 H -1.913825 -3.650761 0.672518 H -2.321808 -2.343958 1.368527 Water-30water-NPT-pos-1_03596 FINAL SINGLE POINT ENERGY -76.374393566076 Magnitude (Debye) : 1.97312 O -1.576524 -2.745480 0.908442 H -1.932102 -3.647175 0.682041 H -2.344561 -2.350347 1.362538 Water-30water-NPT-pos-1_03597 FINAL SINGLE POINT ENERGY -76.374289731784 Magnitude (Debye) : 2.00024 O -1.578308 -2.747957 0.907362 H -1.947293 -3.636089 0.692268 H -2.362749 -2.355570 1.355725 Water-30water-NPT-pos-1_03598 FINAL SINGLE POINT ENERGY -76.374301612464 Magnitude (Debye) : 2.01734 O -1.580695 -2.750412 0.906478 H -1.959455 -3.620582 0.701894 H -2.373191 -2.360018 1.346704 Water-30water-NPT-pos-1_03599 FINAL SINGLE POINT ENERGY -76.374295211301 Magnitude (Debye) : 2.02447 O -1.583665 -2.752517 0.905898 H -1.969715 -3.605782 0.709222 H -2.374918 -2.363036 1.335416 Water-30water-NPT-pos-1_03600 FINAL SINGLE POINT ENERGY -76.374322116806 Magnitude (Debye) : 2.02326 O -1.587027 -2.754017 0.905658 H -1.979683 -3.597177 0.712581 H -2.369405 -2.362971 1.323121 Water-30water-NPT-pos-1_03601 FINAL SINGLE POINT ENERGY -76.374525720627 Magnitude (Debye) : 2.01602 O -1.590510 -2.754879 0.905695 H -1.990298 -3.597868 0.710985 H -2.360160 -2.357512 1.312037 Water-30water-NPT-pos-1_03602 FINAL SINGLE POINT ENERGY -76.374818973453 Magnitude (Debye) : 2.00430 O -1.593893 -2.755346 0.905869 H -2.000956 -3.606635 0.704600 H -2.351392 -2.344429 1.304532 Water-30water-NPT-pos-1_03603 FINAL SINGLE POINT ENERGY -76.374994785292 Magnitude (Debye) : 1.98790 O -1.597120 -2.755805 0.906038 H -2.009860 -3.618746 0.694622 H -2.345797 -2.322737 1.301953 Water-30water-NPT-pos-1_03604 FINAL SINGLE POINT ENERGY -76.374906820000 Magnitude (Debye) : 1.96529 O -1.600328 -2.756542 0.906148 H -2.015212 -3.628574 0.682727 H -2.342850 -2.293652 1.303778 Water-30water-NPT-pos-1_03605 FINAL SINGLE POINT ENERGY -76.374592369840 Magnitude (Debye) : 1.93505 O -1.603762 -2.757605 0.906238 H -2.016126 -3.631757 0.670527 H -2.339291 -2.260438 1.307876 Water-30water-NPT-pos-1_03606 FINAL SINGLE POINT ENERGY -76.374335173238 Magnitude (Debye) : 1.89712 O -1.607613 -2.758809 0.906403 H -2.013002 -3.626268 0.659182 H -2.331290 -2.227171 1.311651 Water-30water-NPT-pos-1_03607 FINAL SINGLE POINT ENERGY -76.374317052758 Magnitude (Debye) : 1.85321 O -1.611910 -2.759814 0.906740 H -2.007567 -3.612860 0.649100 H -2.316381 -2.197367 1.313099 Water-30water-NPT-pos-1_03608 FINAL SINGLE POINT ENERGY -76.374295085149 Magnitude (Debye) : 1.80665 O -1.616487 -2.760220 0.907339 H -2.002724 -3.595089 0.639750 H -2.294329 -2.173061 1.311356 Water-30water-NPT-pos-1_03609 FINAL SINGLE POINT ENERGY -76.373993085708 Magnitude (Debye) : 1.76203 O -1.621017 -2.759670 0.908263 H -2.002018 -3.578386 0.629768 H -2.267192 -2.154318 1.306893 Water-30water-NPT-pos-1_03610 FINAL SINGLE POINT ENERGY -76.373484525490 Magnitude (Debye) : 1.72483 O -1.625100 -2.758018 0.909507 H -2.008441 -3.567541 0.617692 H -2.238931 -2.139098 1.301432 Water-30water-NPT-pos-1_03611 FINAL SINGLE POINT ENERGY -76.372890973109 Magnitude (Debye) : 1.70001 O -1.628410 -2.755467 0.910950 H -2.023019 -3.563595 0.603140 H -2.214377 -2.123849 1.297434 Water-30water-NPT-pos-1_03612 FINAL SINGLE POINT ENERGY -76.372204439977 Magnitude (Debye) : 1.68971 O -1.630824 -2.752488 0.912389 H -2.044407 -3.563058 0.587399 H -2.197347 -2.105319 1.296941 Water-30water-NPT-pos-1_03613 FINAL SINGLE POINT ENERGY -76.371475062219 Magnitude (Debye) : 1.69247 O -1.632478 -2.749509 0.913660 H -2.069887 -3.560289 0.572784 H -2.188724 -2.082925 1.300268 Water-30water-NPT-pos-1_03614 FINAL SINGLE POINT ENERGY -76.370865604024 Magnitude (Debye) : 1.70507 O -1.633685 -2.746666 0.914718 H -2.096693 -3.550352 0.561563 H -2.186266 -2.059476 1.305746 Water-30water-NPT-pos-1_03615 FINAL SINGLE POINT ENERGY -76.370827179242 Magnitude (Debye) : 1.72460 O -1.634781 -2.743821 0.915614 H -2.122817 -3.530450 0.555216 H -2.186332 -2.039427 1.310822 Water-30water-NPT-pos-1_03616 FINAL SINGLE POINT ENERGY -76.371763377919 Magnitude (Debye) : 1.74900 O -1.635994 -2.740703 0.916443 H -2.147414 -3.500339 0.554068 H -2.185773 -2.026507 1.313400 Water-30water-NPT-pos-1_03617 FINAL SINGLE POINT ENERGY -76.373427191786 Magnitude (Debye) : 1.77688 O -1.637380 -2.737026 0.917309 H -2.171080 -3.462412 0.557105 H -2.182924 -2.022251 1.312613 Water-30water-NPT-pos-1_03618 FINAL SINGLE POINT ENERGY -76.374944007035 Magnitude (Debye) : 1.80771 O -1.638812 -2.732577 0.918308 H -2.195863 -3.421346 0.562077 H -2.177851 -2.025455 1.309088 Water-30water-NPT-pos-1_03619 FINAL SINGLE POINT ENERGY -76.375722754567 Magnitude (Debye) : 1.84199 O -1.640035 -2.727295 0.919491 H -2.224481 -3.382628 0.566181 H -2.172238 -2.032262 1.304885 Water-30water-NPT-pos-1_03620 FINAL SINGLE POINT ENERGY -76.375903714978 Magnitude (Debye) : 1.88037 O -1.640808 -2.721358 0.920802 H -2.258401 -3.349995 0.567407 H -2.168778 -2.037146 1.303001 Water-30water-NPT-pos-1_03621 FINAL SINGLE POINT ENERGY -76.375823617112 Magnitude (Debye) : 1.92150 O -1.641113 -2.715132 0.922078 H -2.295934 -3.323616 0.565673 H -2.169694 -2.035217 1.306152 Water-30water-NPT-pos-1_03622 FINAL SINGLE POINT ENERGY -76.375404076801 Magnitude (Debye) : 1.96105 O -1.641246 -2.708925 0.923155 H -2.332478 -3.300846 0.562605 H -2.174866 -2.024989 1.315248 Water-30water-NPT-pos-1_03623 FINAL SINGLE POINT ENERGY -76.374536662783 Magnitude (Debye) : 1.99324 O -1.641709 -2.702790 0.923975 H -2.362735 -3.278476 0.560298 H -2.181324 -2.009121 1.328899 Water-30water-NPT-pos-1_03624 FINAL SINGLE POINT ENERGY -76.373703993098 Magnitude (Debye) : 2.01321 O -1.642975 -2.696545 0.924588 H -2.382812 -3.254391 0.560250 H -2.184825 -1.992369 1.344470 Water-30water-NPT-pos-1_03625 FINAL SINGLE POINT ENERGY -76.373621956787 Magnitude (Debye) : 2.01832 O -1.645303 -2.689915 0.925099 H -2.391363 -3.228209 0.562840 H -2.181876 -1.978969 1.359536 Water-30water-NPT-pos-1_03626 FINAL SINGLE POINT ENERGY -76.374338209980 Magnitude (Debye) : 2.00835 O -1.648653 -2.682651 0.925636 H -2.390026 -3.201412 0.567158 H -2.170848 -1.971164 1.372772 Water-30water-NPT-pos-1_03627 FINAL SINGLE POINT ENERGY -76.375142283770 Magnitude (Debye) : 1.98555 O -1.652698 -2.674585 0.926327 H -2.383293 -3.177161 0.571062 H -2.152255 -1.968731 1.384287 Water-30water-NPT-pos-1_03628 FINAL SINGLE POINT ENERGY -76.375520855996 Magnitude (Debye) : 1.95455 O -1.656905 -2.665681 0.927256 H -2.377289 -3.159397 0.571760 H -2.128567 -1.969079 1.395646 Water-30water-NPT-pos-1_03629 FINAL SINGLE POINT ENERGY -76.375727276539 Magnitude (Debye) : 1.92126 O -1.660751 -2.656097 0.928393 H -2.376886 -3.150865 0.567214 H -2.103561 -1.968010 1.409503 Water-30water-NPT-pos-1_03630 FINAL SINGLE POINT ENERGY -76.375940269354 Magnitude (Debye) : 1.89029 O -1.663983 -2.646175 0.929563 H -2.382686 -3.151064 0.557753 H -2.080966 -1.961603 1.428441 Water-30water-NPT-pos-1_03631 FINAL SINGLE POINT ENERGY -76.375687275222 Magnitude (Debye) : 1.86284 O -1.666713 -2.636267 0.930544 H -2.391022 -3.156230 0.546198 H -2.062820 -1.948786 1.453171 Water-30water-NPT-pos-1_03632 FINAL SINGLE POINT ENERGY -76.374616512033 Magnitude (Debye) : 1.83753 O -1.669257 -2.626525 0.931229 H -2.396926 -3.161434 0.536328 H -2.048897 -1.932426 1.481521 Water-30water-NPT-pos-1_03633 FINAL SINGLE POINT ENERGY -76.373257853611 Magnitude (Debye) : 1.81292 O -1.671904 -2.616872 0.931665 H -2.396869 -3.162673 0.531243 H -2.037718 -1.917633 1.509453 Water-30water-NPT-pos-1_03634 FINAL SINGLE POINT ENERGY -76.372564718739 Magnitude (Debye) : 1.78905 O -1.674766 -2.607120 0.931984 H -2.389883 -3.157892 0.532506 H -2.027921 -1.909077 1.533057 Water-30water-NPT-pos-1_03635 FINAL SINGLE POINT ENERGY -76.372869855992 Magnitude (Debye) : 1.76744 O -1.677739 -2.597072 0.932331 H -2.377732 -3.147341 0.539883 H -2.018986 -1.909269 1.549984 Water-30water-NPT-pos-1_03636 FINAL SINGLE POINT ENERGY -76.373552455283 Magnitude (Debye) : 1.75091 O -1.680521 -2.586579 0.932826 H -2.364619 -3.133573 0.551426 H -2.011398 -1.917989 1.560096 Water-30water-NPT-pos-1_03637 FINAL SINGLE POINT ENERGY -76.373906633885 Magnitude (Debye) : 1.74358 O -1.682686 -2.575586 0.933513 H -2.356107 -3.120758 0.564074 H -2.006579 -1.932340 1.565670 Water-30water-NPT-pos-1_03638 FINAL SINGLE POINT ENERGY -76.374069172803 Magnitude (Debye) : 1.75012 O -1.683846 -2.564201 0.934288 H -2.356716 -3.112755 0.575098 H -2.006642 -1.947483 1.571016 Water-30water-NPT-pos-1_03639 FINAL SINGLE POINT ENERGY -76.374530597276 Magnitude (Debye) : 1.77295 O -1.683862 -2.552718 0.934905 H -2.367088 -3.110594 0.583767 H -2.013645 -1.958552 1.580850 Water-30water-NPT-pos-1_03640 FINAL SINGLE POINT ENERGY -76.375086825643 Magnitude (Debye) : 1.80946 O -1.682955 -2.541470 0.935130 H -2.383428 -3.111792 0.591596 H -2.028254 -1.963441 1.597350 Water-30water-NPT-pos-1_03641 FINAL SINGLE POINT ENERGY -76.375051874360 Magnitude (Debye) : 1.85293 O -1.681602 -2.530619 0.934950 H -2.399911 -3.112242 0.600903 H -2.048775 -1.964048 1.618290 Water-30water-NPT-pos-1_03642 FINAL SINGLE POINT ENERGY -76.374457367247 Magnitude (Debye) : 1.89614 O -1.680329 -2.520124 0.934577 H -2.411473 -3.108526 0.613297 H -2.071720 -1.964468 1.638478 Water-30water-NPT-pos-1_03643 FINAL SINGLE POINT ENERGY -76.374130125446 Magnitude (Debye) : 1.93360 O -1.679530 -2.509840 0.934292 H -2.415288 -3.099130 0.629016 H -2.093309 -1.968242 1.652823 Water-30water-NPT-pos-1_03644 FINAL SINGLE POINT ENERGY -76.374526975621 Magnitude (Debye) : 1.96208 O -1.679373 -2.499604 0.934328 H -2.411229 -3.084809 0.646887 H -2.110683 -1.976866 1.658403 Water-30water-NPT-pos-1_03645 FINAL SINGLE POINT ENERGY -76.375137372969 Magnitude (Debye) : 1.98069 O -1.679775 -2.489269 0.934814 H -2.401799 -3.068522 0.664564 H -2.122552 -1.989505 1.655231 Water-30water-NPT-pos-1_03646 FINAL SINGLE POINT ENERGY -76.375139749493 Magnitude (Debye) : 1.99111 O -1.680435 -2.478738 0.935742 H -2.391413 -3.054806 0.679054 H -2.129478 -2.003260 1.646317 Water-30water-NPT-pos-1_03647 FINAL SINGLE POINT ENERGY -76.374595849497 Magnitude (Debye) : 1.99707 O -1.680962 -2.468028 0.936951 H -2.384438 -3.048128 0.687654 H -2.133796 -2.013848 1.637063 Water-30water-NPT-pos-1_03648 FINAL SINGLE POINT ENERGY -76.374361869219 Magnitude (Debye) : 2.00198 O -1.681098 -2.457320 0.938164 H -2.382449 -3.050471 0.689103 H -2.138674 -2.017043 1.633365 Water-30water-NPT-pos-1_03649 FINAL SINGLE POINT ENERGY -76.374668892446 Magnitude (Debye) : 2.00598 O -1.680903 -2.446897 0.939155 H -2.383021 -3.060016 0.684133 H -2.146140 -2.010778 1.638384 Water-30water-NPT-pos-1_03650 FINAL SINGLE POINT ENERGY -76.374732716067 Magnitude (Debye) : 2.00561 O -1.680730 -2.436977 0.939912 H -2.381474 -3.072319 0.674919 H -2.155514 -1.996371 1.650364 Water-30water-NPT-pos-1_03651 FINAL SINGLE POINT ENERGY -76.374210095441 Magnitude (Debye) : 1.99656 O -1.681017 -2.427618 0.940618 H -2.373626 -3.082683 0.664001 H -2.164003 -1.977549 1.663956 Water-30water-NPT-pos-1_03652 FINAL SINGLE POINT ENERGY -76.373800353678 Magnitude (Debye) : 1.97628 O -1.682057 -2.418748 0.941500 H -2.357428 -3.087872 0.653459 H -2.168670 -1.958376 1.673493 Water-30water-NPT-pos-1_03653 FINAL SINGLE POINT ENERGY -76.374199746094 Magnitude (Debye) : 1.94482 O -1.683896 -2.410210 0.942715 H -2.333388 -3.086901 0.644460 H -2.167888 -1.941812 1.675280 Water-30water-NPT-pos-1_03654 FINAL SINGLE POINT ENERGY -76.375139785138 Magnitude (Debye) : 1.90464 O -1.686320 -2.401800 0.944316 H -2.304388 -3.081259 0.637046 H -2.161871 -1.929136 1.668396 Water-30water-NPT-pos-1_03655 FINAL SINGLE POINT ENERGY -76.375703991884 Magnitude (Debye) : 1.86050 O -1.688911 -2.393311 0.946251 H -2.274985 -3.074604 0.630173 H -2.152707 -1.919796 1.654763 Water-30water-NPT-pos-1_03656 FINAL SINGLE POINT ENERGY -76.375418836227 Magnitude (Debye) : 1.81924 O -1.691158 -2.384622 0.948352 H -2.249930 -3.071409 0.622262 H -2.144095 -1.911496 1.638779 Water-30water-NPT-pos-1_03657 FINAL SINGLE POINT ENERGY -76.374820920891 Magnitude (Debye) : 1.78796 O -1.692635 -2.375801 0.950344 H -2.232060 -3.074434 0.612399 H -2.140486 -1.900949 1.626020 Water-30water-NPT-pos-1_03658 FINAL SINGLE POINT ENERGY -76.374504752810 Magnitude (Debye) : 1.77076 O -1.693178 -2.367096 0.951940 H -2.221039 -3.082682 0.601413 H -2.145281 -1.885749 1.620456 Water-30water-NPT-pos-1_03659 FINAL SINGLE POINT ENERGY -76.374186826314 Magnitude (Debye) : 1.76681 O -1.692939 -2.358755 0.953028 H -2.214260 -3.091985 0.591678 H -2.158895 -1.866423 1.621679 Water-30water-NPT-pos-1_03660 FINAL SINGLE POINT ENERGY -76.373441521574 Magnitude (Debye) : 1.77236 O -1.692263 -2.350862 0.953728 H -2.208810 -3.097551 0.585826 H -2.178631 -1.846419 1.625181 Water-30water-NPT-pos-1_03661 FINAL SINGLE POINT ENERGY -76.372762110490 Magnitude (Debye) : 1.78361 O -1.691498 -2.343334 0.954275 H -2.202825 -3.096144 0.585571 H -2.200456 -1.829973 1.625408 Water-30water-NPT-pos-1_03662 FINAL SINGLE POINT ENERGY -76.372923288608 Magnitude (Debye) : 1.79801 O -1.690855 -2.335988 0.954887 H -2.195946 -3.087091 0.591141 H -2.220827 -1.820120 1.618396 Water-30water-NPT-pos-1_03663 FINAL SINGLE POINT ENERGY -76.373973532923 Magnitude (Debye) : 1.81433 O -1.690361 -2.328601 0.955710 H -2.189280 -3.072446 0.601229 H -2.237708 -1.817833 1.602788 Water-30water-NPT-pos-1_03664 FINAL SINGLE POINT ENERGY -76.375165441976 Magnitude (Debye) : 1.83286 O -1.689875 -2.320969 0.956799 H -2.184988 -3.056442 0.613329 H -2.251047 -1.821864 1.579916 Water-30water-NPT-pos-1_03665 FINAL SINGLE POINT ENERGY -76.375791580421 Magnitude (Debye) : 1.85541 O -1.689135 -2.313000 0.958091 H -2.185319 -3.043944 0.624596 H -2.262932 -1.828921 1.553505 Water-30water-NPT-pos-1_03666 FINAL SINGLE POINT ENERGY -76.375871531176 Magnitude (Debye) : 1.88408 O -1.687887 -2.304820 0.959387 H -2.191136 -3.038003 0.633076 H -2.277108 -1.834422 1.528680 Water-30water-NPT-pos-1_03667 FINAL SINGLE POINT ENERGY -76.375847732016 Magnitude (Debye) : 1.91865 O -1.686043 -2.296744 0.960433 H -2.200906 -3.038099 0.638543 H -2.297083 -1.834340 1.509731 Water-30water-NPT-pos-1_03668 FINAL SINGLE POINT ENERGY -76.375675112317 Magnitude (Debye) : 1.95519 O -1.683814 -2.289082 0.961097 H -2.211248 -3.040766 0.642183 H -2.323275 -1.827420 1.497588 Water-30water-NPT-pos-1_03669 FINAL SINGLE POINT ENERGY -76.374938720605 Magnitude (Debye) : 1.98762 O -1.681665 -2.281964 0.961442 H -2.218527 -3.041881 0.645538 H -2.351954 -1.815634 1.489563 Water-30water-NPT-pos-1_03670 FINAL SINGLE POINT ENERGY -76.373917698888 Magnitude (Debye) : 2.01045 O -1.680104 -2.275330 0.961642 H -2.220188 -3.038619 0.649651 H -2.377305 -1.802393 1.481651 Water-30water-NPT-pos-1_03671 FINAL SINGLE POINT ENERGY -76.373444380287 Magnitude (Debye) : 2.02039 O -1.679470 -2.269007 0.961858 H -2.215373 -3.030393 0.654680 H -2.394286 -1.790579 1.470797 Water-30water-NPT-pos-1_03672 FINAL SINGLE POINT ENERGY -76.373861538944 Magnitude (Debye) : 2.01671 O -1.679838 -2.262766 0.962195 H -2.205027 -3.019010 0.659866 H -2.400295 -1.781603 1.455793 Water-30water-NPT-pos-1_03673 FINAL SINGLE POINT ENERGY -76.374725897401 Magnitude (Debye) : 2.00118 O -1.681013 -2.256379 0.962688 H -2.191552 -3.008209 0.663747 H -2.395777 -1.775150 1.437339 Water-30water-NPT-pos-1_03674 FINAL SINGLE POINT ENERGY -76.375360722444 Magnitude (Debye) : 1.97799 O -1.682601 -2.249714 0.963281 H -2.177866 -3.002329 0.664723 H -2.384303 -1.769183 1.417843 Water-30water-NPT-pos-1_03675 FINAL SINGLE POINT ENERGY -76.375560545754 Magnitude (Debye) : 1.95273 O -1.684128 -2.242843 0.963809 H -2.165960 -3.004078 0.661949 H -2.371909 -1.760326 1.400893 Water-30water-NPT-pos-1_03676 FINAL SINGLE POINT ENERGY -76.375682543812 Magnitude (Debye) : 1.93006 O -1.685227 -2.236053 0.964033 H -2.155901 -3.012706 0.656043 H -2.364893 -1.745256 1.389866 Water-30water-NPT-pos-1_03677 FINAL SINGLE POINT ENERGY -76.375837130124 Magnitude (Debye) : 1.91131 O -1.685818 -2.229664 0.963769 H -2.146245 -3.024307 0.648931 H -2.366279 -1.723118 1.385843 Water-30water-NPT-pos-1_03678 FINAL SINGLE POINT ENERGY -76.375501331061 Magnitude (Debye) : 1.89483 O -1.686129 -2.223798 0.963003 H -2.135369 -3.033979 0.642942 H -2.373983 -1.696875 1.386690 Water-30water-NPT-pos-1_03679 FINAL SINGLE POINT ENERGY -76.374636646487 Magnitude (Debye) : 1.87843 O -1.686516 -2.218342 0.961860 H -2.122487 -3.037998 0.639884 H -2.382844 -1.671822 1.388508 Water-30water-NPT-pos-1_03680 FINAL SINGLE POINT ENERGY -76.374010283591 Magnitude (Debye) : 1.86111 O -1.687228 -2.213045 0.960496 H -2.107995 -3.035010 0.640534 H -2.387979 -1.652914 1.387764 Water-30water-NPT-pos-1_03681 FINAL SINGLE POINT ENERGY -76.374181872238 Magnitude (Debye) : 1.84348 O -1.688306 -2.207610 0.959045 H -2.093382 -3.026356 0.644509 H -2.386781 -1.643085 1.382478 Water-30water-NPT-pos-1_03682 FINAL SINGLE POINT ENERGY -76.374881184394 Magnitude (Debye) : 1.82768 O -1.689578 -2.201770 0.957586 H -2.080858 -3.015675 0.650449 H -2.379553 -1.642632 1.372561 Water-30water-NPT-pos-1_03683 FINAL SINGLE POINT ENERGY -76.375372388228 Magnitude (Debye) : 1.81752 O -1.690702 -2.195392 0.956112 H -2.072629 -3.007541 0.656585 H -2.369589 -1.649094 1.359832 Water-30water-NPT-pos-1_03684 FINAL SINGLE POINT ENERGY -76.375329844898 Magnitude (Debye) : 1.81761 O -1.691266 -2.188590 0.954495 H -2.069895 -3.005179 0.661649 H -2.362663 -1.657722 1.347696 Water-30water-NPT-pos-1_03685 FINAL SINGLE POINT ENERGY -76.375282311339 Magnitude (Debye) : 1.83084 O -1.690942 -2.181718 0.952516 H -2.072151 -3.008539 0.665570 H -2.364969 -1.663318 1.339866 Water-30water-NPT-pos-1_03686 FINAL SINGLE POINT ENERGY -76.375622597316 Magnitude (Debye) : 1.85571 O -1.689697 -2.175147 0.950005 H -2.077456 -3.014457 0.669359 H -2.379269 -1.663404 1.338108 Water-30water-NPT-pos-1_03687 FINAL SINGLE POINT ENERGY -76.375664287519 Magnitude (Debye) : 1.88701 O -1.687887 -2.169023 0.946979 H -2.083398 -3.018697 0.674321 H -2.402380 -1.659941 1.340902 Water-30water-NPT-pos-1_03688 FINAL SINGLE POINT ENERGY -76.375008955803 Magnitude (Debye) : 1.91851 O -1.686073 -2.163257 0.943600 H -2.087964 -3.018057 0.681326 H -2.427201 -1.657361 1.344726 Water-30water-NPT-pos-1_03689 FINAL SINGLE POINT ENERGY -76.374356491686 Magnitude (Debye) : 1.94522 O -1.684747 -2.157656 0.940061 H -2.089985 -3.011513 0.690464 H -2.446712 -1.659456 1.346290 Water-30water-NPT-pos-1_03690 FINAL SINGLE POINT ENERGY -76.374413916009 Magnitude (Debye) : 1.96424 O -1.684174 -2.152009 0.936512 H -2.089274 -3.000495 0.701019 H -2.456485 -1.667805 1.343773 Water-30water-NPT-pos-1_03691 FINAL SINGLE POINT ENERGY -76.375021948970 Magnitude (Debye) : 1.97492 O -1.684354 -2.146137 0.933030 H -2.086499 -2.988489 0.711680 H -2.455560 -1.681534 1.337154 Water-30water-NPT-pos-1_03692 FINAL SINGLE POINT ENERGY -76.375410874121 Magnitude (Debye) : 1.97893 O -1.685046 -2.139963 0.929598 H -2.082731 -2.979846 0.720942 H -2.446659 -1.697553 1.328252 Water-30water-NPT-pos-1_03693 FINAL SINGLE POINT ENERGY -76.375134442091 Magnitude (Debye) : 1.97965 O -1.685848 -2.133601 0.926082 H -2.078655 -2.977852 0.727671 H -2.435784 -1.711143 1.320490 Water-30water-NPT-pos-1_03694 FINAL SINGLE POINT ENERGY -76.374784314463 Magnitude (Debye) : 1.98029 O -1.686352 -2.127355 0.922270 H -2.073933 -2.982940 0.731549 H -2.430141 -1.717439 1.317819 Water-30water-NPT-pos-1_03695 FINAL SINGLE POINT ENERGY -76.375049220365 Magnitude (Debye) : 1.98131 O -1.686395 -2.121567 0.917999 H -2.067337 -2.992485 0.733088 H -2.433854 -1.713956 1.322459 Water-30water-NPT-pos-1_03696 FINAL SINGLE POINT ENERGY -76.375306862010 Magnitude (Debye) : 1.97990 O -1.686206 -2.116408 0.913299 H -2.057536 -3.002330 0.733236 H -2.444705 -1.702250 1.333116 Water-30water-NPT-pos-1_03697 FINAL SINGLE POINT ENERGY -76.374867657910 Magnitude (Debye) : 1.97219 O -1.686247 -2.111830 0.908361 H -2.043842 -3.008768 0.732914 H -2.455972 -1.686697 1.345848 Water-30water-NPT-pos-1_03698 FINAL SINGLE POINT ENERGY -76.374272492008 Magnitude (Debye) : 1.95572 O -1.686907 -2.107650 0.903413 H -2.026512 -3.009867 0.732714 H -2.460910 -1.671896 1.356451 Water-30water-NPT-pos-1_03699 FINAL SINGLE POINT ENERGY -76.374353734035 Magnitude (Debye) : 1.93024 O -1.688340 -2.103620 0.898624 H -2.006705 -3.006007 0.732777 H -2.455570 -1.661026 1.362077 Water-30water-NPT-pos-1_03700 FINAL SINGLE POINT ENERGY -76.375124891929 Magnitude (Debye) : 1.89766 O -1.690442 -2.099491 0.894068 H -1.986201 -2.999668 0.732842 H -2.439630 -1.655276 1.361860 Water-30water-NPT-pos-1_03701 FINAL SINGLE POINT ENERGY -76.375782433257 Magnitude (Debye) : 1.86207 O -1.692881 -2.095085 0.889695 H -1.966926 -2.994460 0.732429 H -2.416420 -1.653705 1.357143 Water-30water-NPT-pos-1_03702 FINAL SINGLE POINT ENERGY -76.375578347972 Magnitude (Debye) : 1.82939 O -1.695173 -2.090411 0.885320 H -1.950370 -2.993380 0.731163 H -2.392450 -1.653342 1.351454 Water-30water-NPT-pos-1_03703 FINAL SINGLE POINT ENERGY -76.374904203921 Magnitude (Debye) : 1.80558 O -1.696812 -2.085694 0.880651 H -1.937201 -2.997095 0.729073 H -2.375550 -1.650183 1.349534 Water-30water-NPT-pos-1_03704 FINAL SINGLE POINT ENERGY -76.374724803552 Magnitude (Debye) : 1.79360 O -1.697507 -2.081231 0.875455 H -1.927349 -3.003562 0.726663 H -2.370826 -1.641717 1.354680 Water-30water-NPT-pos-1_03705 FINAL SINGLE POINT ENERGY -76.374731990046 Magnitude (Debye) : 1.79238 O -1.697371 -2.077153 0.869738 H -1.920438 -3.009315 0.724680 H -2.377076 -1.629343 1.366037 Water-30water-NPT-pos-1_03706 FINAL SINGLE POINT ENERGY -76.374142791953 Magnitude (Debye) : 1.79851 O -1.696820 -2.073356 0.863732 H -1.916135 -3.011266 0.723765 H -2.388057 -1.617585 1.379140 Water-30water-NPT-pos-1_03707 FINAL SINGLE POINT ENERGY -76.373428059679 Magnitude (Debye) : 1.80842 O -1.696290 -2.069620 0.857729 H -1.914264 -3.007913 0.724201 H -2.396868 -1.611079 1.388916 Water-30water-NPT-pos-1_03708 FINAL SINGLE POINT ENERGY -76.373529488547 Magnitude (Debye) : 1.81949 O -1.696059 -2.065715 0.851943 H -1.914794 -2.999760 0.725827 H -2.398941 -1.612532 1.391927 Water-30water-NPT-pos-1_03709 FINAL SINGLE POINT ENERGY -76.374573796260 Magnitude (Debye) : 1.83062 O -1.696193 -2.061469 0.846461 H -1.917793 -2.989036 0.728090 H -2.393015 -1.622131 1.387221 Water-30water-NPT-pos-1_03710 FINAL SINGLE POINT ENERGY -76.375646103678 Magnitude (Debye) : 1.84246 O -1.696551 -2.056824 0.841214 H -1.923287 -2.978814 0.730198 H -2.381307 -1.637575 1.376590 Water-30water-NPT-pos-1_03711 FINAL SINGLE POINT ENERGY -76.375790530757 Magnitude (Debye) : 1.85723 O -1.696818 -2.051912 0.835976 H -1.931060 -2.971668 0.731338 H -2.369256 -1.654456 1.364478 Water-30water-NPT-pos-1_03712 FINAL SINGLE POINT ENERGY -76.375385656317 Magnitude (Debye) : 1.87715 O -1.696618 -2.047032 0.830427 H -1.940472 -2.968461 0.730875 H -2.363864 -1.667543 1.356703 Water-30water-NPT-pos-1_03713 FINAL SINGLE POINT ENERGY -76.375549166668 Magnitude (Debye) : 1.90206 O -1.695753 -2.042499 0.824342 H -1.950504 -2.968061 0.728460 H -2.369598 -1.673414 1.357173 Water-30water-NPT-pos-1_03714 FINAL SINGLE POINT ENERGY -76.375870292924 Magnitude (Debye) : 1.92849 O -1.694430 -2.038450 0.817798 H -1.960008 -2.968129 0.724004 H -2.384543 -1.672544 1.364750 Water-30water-NPT-pos-1_03715 FINAL SINGLE POINT ENERGY -76.375395809445 Magnitude (Debye) : 1.95109 O -1.693155 -2.034830 0.811114 H -1.967989 -2.966350 0.717550 H -2.401709 -1.668268 1.374208 Water-30water-NPT-pos-1_03716 FINAL SINGLE POINT ENERGY -76.374568283462 Magnitude (Debye) : 1.96516 O -1.692429 -2.031496 0.804636 H -1.973787 -2.961383 0.709144 H -2.413715 -1.664094 1.379912 Water-30water-NPT-pos-1_03717 FINAL SINGLE POINT ENERGY -76.374420020858 Magnitude (Debye) : 1.96811 O -1.692547 -2.028298 0.798590 H -1.977179 -2.953314 0.698749 H -2.415925 -1.662130 1.378304 Water-30water-NPT-pos-1_03718 FINAL SINGLE POINT ENERGY -76.375155758016 Magnitude (Debye) : 1.95972 O -1.693550 -2.025115 0.793030 H -1.978382 -2.943568 0.686234 H -2.407389 -1.662716 1.368701 Water-30water-NPT-pos-1_03719 FINAL SINGLE POINT ENERGY -76.375925376422 Magnitude (Debye) : 1.94218 O -1.695230 -2.021894 0.787835 H -1.977925 -2.934363 0.671428 H -2.390919 -1.664457 1.353417 Water-30water-NPT-pos-1_03720 FINAL SINGLE POINT ENERGY -76.375851075980 Magnitude (Debye) : 1.91990 O -1.697175 -2.018704 0.782714 H -1.976422 -2.927771 0.654244 H -2.372674 -1.664437 1.337481 Water-30water-NPT-pos-1_03721 FINAL SINGLE POINT ENERGY -76.375393073573 Magnitude (Debye) : 1.89814 O -1.698904 -2.015729 0.777287 H -1.974345 -2.924737 0.634848 H -2.360226 -1.659176 1.327109 Water-30water-NPT-pos-1_03722 FINAL SINGLE POINT ENERGY -76.375571692286 Magnitude (Debye) : 1.88033 O -1.700127 -2.013150 0.771290 H -1.971955 -2.924616 0.613799 H -2.358320 -1.646861 1.326213 Water-30water-NPT-pos-1_03723 FINAL SINGLE POINT ENERGY -76.375802652108 Magnitude (Debye) : 1.86648 O -1.700953 -2.010983 0.764767 H -1.969415 -2.925562 0.592033 H -2.365313 -1.629366 1.333357 Water-30water-NPT-pos-1_03724 FINAL SINGLE POINT ENERGY -76.375096115200 Magnitude (Debye) : 1.85445 O -1.701774 -2.009072 0.758003 H -1.966934 -2.925441 0.570650 H -2.374832 -1.611406 1.343016 Water-30water-NPT-pos-1_03725 FINAL SINGLE POINT ENERGY -76.374001896407 Magnitude (Debye) : 1.84204 O -1.702967 -2.007196 0.751302 H -1.964828 -2.922702 0.550629 H -2.380340 -1.597840 1.349411 Water-30water-NPT-pos-1_03726 FINAL SINGLE POINT ENERGY -76.373653347552 Magnitude (Debye) : 1.82836 O -1.704728 -2.005169 0.744849 H -1.963524 -2.916882 0.532610 H -2.377961 -1.591826 1.348972 Water-30water-NPT-pos-1_03727 FINAL SINGLE POINT ENERGY -76.374296071625 Magnitude (Debye) : 1.81418 O -1.707032 -2.002880 0.738673 H -1.963511 -2.908667 0.516801 H -2.367233 -1.594200 1.341106 Water-30water-NPT-pos-1_03728 FINAL SINGLE POINT ENERGY -76.375017456059 Magnitude (Debye) : 1.80201 O -1.709648 -2.000322 0.732628 H -1.965252 -2.899572 0.503016 H -2.351109 -1.603389 1.328347 Water-30water-NPT-pos-1_03729 FINAL SINGLE POINT ENERGY -76.374911175693 Magnitude (Debye) : 1.79578 O -1.712178 -1.997618 0.726407 H -1.969068 -2.891362 0.490812 H -2.335510 -1.615690 1.316123 Water-30water-NPT-pos-1_03730 FINAL SINGLE POINT ENERGY -76.374554791041 Magnitude (Debye) : 1.79931 O -1.714185 -1.994977 0.719625 H -1.975048 -2.885386 0.479721 H -2.327374 -1.626595 1.311107 Water-30water-NPT-pos-1_03731 FINAL SINGLE POINT ENERGY -76.375030257759 Magnitude (Debye) : 1.81397 O -1.715449 -1.992550 0.712056 H -1.983039 -2.882080 0.469473 H -2.330491 -1.633530 1.317264 Water-30water-NPT-pos-1_03732 FINAL SINGLE POINT ENERGY -76.375615801239 Magnitude (Debye) : 1.83743 O -1.716157 -1.990305 0.703829 H -1.992683 -2.880852 0.460083 H -2.342308 -1.637746 1.332519 Water-30water-NPT-pos-1_03733 FINAL SINGLE POINT ENERGY -76.375258726338 Magnitude (Debye) : 1.86469 O -1.716766 -1.988105 0.695340 H -2.003439 -2.880368 0.451754 H -2.355937 -1.642846 1.350367 Water-30water-NPT-pos-1_03734 FINAL SINGLE POINT ENERGY -76.374497185459 Magnitude (Debye) : 1.89056 O -1.717721 -1.985841 0.686989 H -2.014629 -2.879095 0.444662 H -2.364621 -1.651976 1.364183 Water-30water-NPT-pos-1_03735 FINAL SINGLE POINT ENERGY -76.374407985878 Magnitude (Debye) : 1.91142 O -1.719289 -1.983487 0.679031 H -2.025553 -2.875877 0.438742 H -2.364305 -1.666428 1.369890 Water-30water-NPT-pos-1_03736 FINAL SINGLE POINT ENERGY -76.375172096951 Magnitude (Debye) : 1.92566 O -1.721520 -1.981098 0.671531 H -2.035625 -2.870356 0.433581 H -2.354272 -1.685518 1.366778 Water-30water-NPT-pos-1_03737 FINAL SINGLE POINT ENERGY -76.375881904143 Magnitude (Debye) : 1.93371 O -1.724252 -1.978781 0.664355 H -2.044478 -2.863100 0.428428 H -2.337086 -1.706869 1.357692 Water-30water-NPT-pos-1_03738 FINAL SINGLE POINT ENERGY -76.375691675652 Magnitude (Debye) : 1.93782 O -1.727149 -1.976675 0.657183 H -2.051983 -2.855423 0.422320 H -2.318062 -1.726949 1.348746 Water-30water-NPT-pos-1_03739 FINAL SINGLE POINT ENERGY -76.375200808835 Magnitude (Debye) : 1.94113 O -1.729817 -1.974917 0.649610 H -2.058227 -2.848927 0.414300 H -2.303356 -1.742202 1.347416 Water-30water-NPT-pos-1_03740 FINAL SINGLE POINT ENERGY -76.375472389393 Magnitude (Debye) : 1.94554 O -1.732043 -1.973560 0.641409 H -2.063429 -2.844875 0.403711 H -2.296254 -1.750778 1.358127 Water-30water-NPT-pos-1_03741 FINAL SINGLE POINT ENERGY -76.375880106025 Magnitude (Debye) : 1.94992 O -1.733954 -1.972546 0.632747 H -2.067804 -2.843638 0.390435 H -2.294624 -1.753519 1.378565 Water-30water-NPT-pos-1_03742 FINAL SINGLE POINT ENERGY -76.375422086148 Magnitude (Debye) : 1.95090 O -1.735896 -1.971775 0.624074 H -2.071438 -2.844497 0.374926 H -2.292915 -1.752983 1.401387 Water-30water-NPT-pos-1_03743 FINAL SINGLE POINT ENERGY -76.374542853699 Magnitude (Debye) : 1.94517 O -1.738186 -1.971183 0.615830 H -2.074267 -2.845945 0.358044 H -2.286008 -1.751785 1.418956 Water-30water-NPT-pos-1_03744 FINAL SINGLE POINT ENERGY -76.374276778792 Magnitude (Debye) : 1.93109 O -1.740986 -1.970763 0.608272 H -2.076183 -2.846298 0.340772 H -2.271246 -1.751681 1.426400 Water-30water-NPT-pos-1_03745 FINAL SINGLE POINT ENERGY -76.374901313546 Magnitude (Debye) : 1.90901 O -1.744273 -1.970538 0.601426 H -2.077196 -2.844347 0.323972 H -2.248742 -1.753324 1.422620 Water-30water-NPT-pos-1_03746 FINAL SINGLE POINT ENERGY -76.375650450179 Magnitude (Debye) : 1.88129 O -1.747856 -1.970550 0.595080 H -2.077553 -2.839767 0.308202 H -2.221106 -1.756258 1.410551 Water-30water-NPT-pos-1_03747 FINAL SINGLE POINT ENERGY -76.375595709602 Magnitude (Debye) : 1.85207 O -1.751413 -1.970842 0.588812 H -2.077777 -2.833230 0.293652 H -2.192875 -1.759023 1.396910 Water-30water-NPT-pos-1_03748 FINAL SINGLE POINT ENERGY -76.375060108885 Magnitude (Debye) : 1.82650 O -1.754582 -1.971439 0.582104 H -2.078639 -2.826228 0.280207 H -2.169057 -1.759710 1.390220 Water-30water-NPT-pos-1_03749 FINAL SINGLE POINT ENERGY -76.375050366093 Magnitude (Debye) : 1.80879 O -1.757138 -1.972298 0.574641 H -2.081050 -2.820598 0.267652 H -2.152529 -1.757263 1.395974 Water-30water-NPT-pos-1_03750 FINAL SINGLE POINT ENERGY -76.375168395382 Magnitude (Debye) : 1.80040 O -1.759108 -1.973270 0.566565 H -2.085851 -2.817807 0.255958 H -2.142274 -1.752656 1.412211 Water-30water-NPT-pos-1_03751 FINAL SINGLE POINT ENERGY -76.374538466430 Magnitude (Debye) : 1.79969 O -1.760702 -1.974178 0.558366 H -2.093508 -2.818213 0.245515 H -2.134728 -1.748417 1.431045 Water-30water-NPT-pos-1_03752 FINAL SINGLE POINT ENERGY -76.373586747467 Magnitude (Debye) : 1.80346 O -1.762151 -1.974929 0.550540 H -2.103910 -2.820785 0.237134 H -2.126469 -1.747061 1.444046 Water-30water-NPT-pos-1_03753 FINAL SINGLE POINT ENERGY -76.373309379441 Magnitude (Debye) : 1.80900 O -1.763607 -1.975551 0.543375 H -2.116425 -2.823527 0.231776 H -2.115621 -1.750032 1.445893 Water-30water-NPT-pos-1_03754 FINAL SINGLE POINT ENERGY -76.374013637989 Magnitude (Debye) : 1.81501 O -1.765119 -1.976154 0.536904 H -2.130173 -2.824374 0.230155 H -2.102038 -1.757396 1.435551 Water-30water-NPT-pos-1_03755 FINAL SINGLE POINT ENERGY -76.374980706327 Magnitude (Debye) : 1.82164 O -1.766629 -1.976886 0.530912 H -2.144383 -2.822035 0.232417 H -2.087100 -1.767877 1.416425 Water-30water-NPT-pos-1_03756 FINAL SINGLE POINT ENERGY -76.375320887437 Magnitude (Debye) : 1.83036 O -1.767980 -1.977879 0.524973 H -2.158677 -2.816490 0.238011 H -2.073368 -1.779112 1.395898 Water-30water-NPT-pos-1_03757 FINAL SINGLE POINT ENERGY -76.375262954565 Magnitude (Debye) : 1.84350 O -1.768965 -1.979207 0.518597 H -2.173230 -2.809055 0.245774 H -2.063676 -1.788362 1.383039 Water-30water-NPT-pos-1_03758 FINAL SINGLE POINT ENERGY -76.375657997348 Magnitude (Debye) : 1.86288 O -1.769438 -1.980833 0.511529 H -2.188728 -2.801941 0.254257 H -2.059459 -1.793801 1.383495 Water-30water-NPT-pos-1_03759 FINAL SINGLE POINT ENERGY -76.376090265302 Magnitude (Debye) : 1.88784 O -1.769416 -1.982610 0.503994 H -2.206001 -2.797271 0.262201 H -2.059537 -1.795473 1.395149 Water-30water-NPT-pos-1_03760 FINAL SINGLE POINT ENERGY -76.375728494174 Magnitude (Debye) : 1.91458 O -1.769061 -1.984391 0.496556 H -2.225415 -2.795877 0.268957 H -2.060932 -1.794803 1.409925 Water-30water-NPT-pos-1_03761 FINAL SINGLE POINT ENERGY -76.374895915131 Magnitude (Debye) : 1.93815 O -1.768596 -1.986141 0.489770 H -2.246393 -2.796701 0.274559 H -2.060708 -1.793348 1.419273 Water-30water-NPT-pos-1_03762 FINAL SINGLE POINT ENERGY -76.374478116273 Magnitude (Debye) : 1.95458 O -1.768218 -1.987952 0.483966 H -2.267517 -2.797317 0.279431 H -2.057063 -1.791992 1.417811 Water-30water-NPT-pos-1_03763 FINAL SINGLE POINT ENERGY -76.374837964682 Magnitude (Debye) : 1.96183 O -1.768044 -1.989979 0.479203 H -2.287113 -2.795180 0.283969 H -2.049576 -1.790684 1.404446 Water-30water-NPT-pos-1_03764 FINAL SINGLE POINT ENERGY -76.375455788909 Magnitude (Debye) : 1.95996 O -1.768079 -1.992372 0.475276 H -2.303944 -2.788754 0.288267 H -2.039133 -1.788411 1.382455 Water-30water-NPT-pos-1_03765 FINAL SINGLE POINT ENERGY -76.375585927913 Magnitude (Debye) : 1.95118 O -1.768197 -1.995231 0.471763 H -2.317692 -2.778097 0.292049 H -2.027701 -1.783306 1.358922 Water-30water-NPT-pos-1_03766 FINAL SINGLE POINT ENERGY -76.375412687330 Magnitude (Debye) : 1.93952 O -1.768180 -1.998577 0.468153 H -2.329148 -2.764877 0.294770 H -2.017633 -1.773136 1.342486 Water-30water-NPT-pos-1_03767 FINAL SINGLE POINT ENERGY -76.375681750652 Magnitude (Debye) : 1.92922 O -1.767814 -2.002310 0.464136 H -2.340032 -2.751829 0.295855 H -2.010346 -1.756495 1.338583 Water-30water-NPT-pos-1_03768 FINAL SINGLE POINT ENERGY -76.376056339541 Magnitude (Debye) : 1.92236 O -1.767001 -2.006204 0.459850 H -2.352328 -2.741657 0.295028 H -2.005326 -1.734119 1.345332 Water-30water-NPT-pos-1_03769 FINAL SINGLE POINT ENERGY -76.375743119002 Magnitude (Debye) : 1.91779 O -1.765788 -2.009993 0.455764 H -2.367248 -2.735670 0.292563 H -2.000715 -1.708846 1.355047 Water-30water-NPT-pos-1_03770 FINAL SINGLE POINT ENERGY -76.374951095437 Magnitude (Debye) : 1.91258 O -1.764327 -2.013514 0.452354 H -2.384445 -2.733023 0.289325 H -1.994717 -1.684179 1.359439 Water-30water-NPT-pos-1_03771 FINAL SINGLE POINT ENERGY -76.374486266482 Magnitude (Debye) : 1.90429 O -1.762802 -2.016758 0.449885 H -2.402144 -2.731206 0.286524 H -1.986444 -1.662870 1.353261 Water-30water-NPT-pos-1_03772 FINAL SINGLE POINT ENERGY -76.374742023419 Magnitude (Debye) : 1.89211 O -1.761350 -2.019830 0.448366 H -2.418074 -2.727376 0.285325 H -1.976068 -1.646130 1.335487 Water-30water-NPT-pos-1_03773 FINAL SINGLE POINT ENERGY -76.375303546164 Magnitude (Debye) : 1.87715 O -1.760008 -2.022893 0.447557 H -2.430522 -2.719602 0.286512 H -1.964693 -1.633264 1.309334 Water-30water-NPT-pos-1_03774 FINAL SINGLE POINT ENERGY -76.375489822246 Magnitude (Debye) : 1.86223 O -1.758684 -2.026132 0.447023 H -2.439024 -2.707541 0.290329 H -1.954080 -1.621633 1.281592 Water-30water-NPT-pos-1_03775 FINAL SINGLE POINT ENERGY -76.375386303160 Magnitude (Debye) : 1.85147 O -1.757177 -2.029686 0.446265 H -2.444653 -2.692559 0.296477 H -1.946092 -1.607468 1.260384 Water-30water-NPT-pos-1_03776 FINAL SINGLE POINT ENERGY -76.375617839707 Magnitude (Debye) : 1.84893 O -1.755247 -2.033542 0.444990 H -2.449844 -2.677313 0.304291 H -1.941748 -1.588072 1.250820 Water-30water-NPT-pos-1_03777 FINAL SINGLE POINT ENERGY -76.375911366521 Magnitude (Debye) : 1.85632 O -1.752723 -2.037457 0.443320 H -2.457517 -2.664711 0.313071 H -1.940517 -1.564163 1.251453 Water-30water-NPT-pos-1_03778 FINAL SINGLE POINT ENERGY -76.375637131656 Magnitude (Debye) : 1.87146 O -1.749587 -2.041076 0.441679 H -2.469522 -2.656444 0.322427 H -1.940715 -1.539636 1.255751 Water-30water-NPT-pos-1_03779 FINAL SINGLE POINT ENERGY -76.374978942292 Magnitude (Debye) : 1.88969 O -1.745988 -2.044152 0.440505 H -2.485320 -2.652018 0.332403 H -1.940522 -1.519070 1.256702 Water-30water-NPT-pos-1_03780 FINAL SINGLE POINT ENERGY -76.374572201404 Magnitude (Debye) : 1.90652 O -1.742197 -2.046652 0.440056 H -2.502081 -2.649137 0.343277 H -1.938671 -1.505582 1.249944 Water-30water-NPT-pos-1_03781 FINAL SINGLE POINT ENERGY -76.374747312632 Magnitude (Debye) : 1.91909 O -1.738486 -2.048722 0.440375 H -2.516120 -2.645085 0.355223 H -1.934667 -1.499881 1.234698 Water-30water-NPT-pos-1_03782 FINAL SINGLE POINT ENERGY -76.375215107737 Magnitude (Debye) : 1.92642 O -1.735027 -2.050611 0.441297 H -2.524499 -2.638017 0.368102 H -1.928784 -1.500042 1.213726 Water-30water-NPT-pos-1_03783 FINAL SINGLE POINT ENERGY -76.375447065320 Magnitude (Debye) : 1.92937 O -1.731840 -2.052610 0.442487 H -2.526057 -2.627639 0.381465 H -1.921933 -1.501813 1.192704 Water-30water-NPT-pos-1_03784 FINAL SINGLE POINT ENERGY -76.375488835000 Magnitude (Debye) : 1.93047 O -1.728787 -2.054960 0.443550 H -2.521828 -2.615324 0.394669 H -1.915234 -1.499958 1.178313 Water-30water-NPT-pos-1_03785 FINAL SINGLE POINT ENERGY -76.375742481248 Magnitude (Debye) : 1.93271 O -1.725638 -2.057701 0.444245 H -2.514879 -2.603799 0.407063 H -1.909178 -1.491013 1.174679 Water-30water-NPT-pos-1_03786 FINAL SINGLE POINT ENERGY -76.375941379898 Magnitude (Debye) : 1.93751 O -1.722181 -2.060574 0.444656 H -2.509301 -2.596272 0.418195 H -1.903018 -1.475750 1.180543 Water-30water-NPT-pos-1_03787 FINAL SINGLE POINT ENERGY -76.375659414258 Magnitude (Debye) : 1.94330 O -1.718325 -2.063159 0.445116 H -2.508216 -2.595017 0.427951 H -1.895164 -1.458625 1.190390 Water-30water-NPT-pos-1_03788 FINAL SINGLE POINT ENERGY -76.375111381166 Magnitude (Debye) : 1.94652 O -1.714167 -2.065135 0.445984 H -2.511818 -2.600124 0.436537 H -1.884181 -1.444888 1.198145 Water-30water-NPT-pos-1_03789 FINAL SINGLE POINT ENERGY -76.374743159620 Magnitude (Debye) : 1.94379 O -1.709963 -2.066430 0.447480 H -2.517176 -2.609489 0.444307 H -1.869407 -1.438216 1.199858 Water-30water-NPT-pos-1_03790 FINAL SINGLE POINT ENERGY -76.374783365709 Magnitude (Debye) : 1.93339 O -1.706000 -2.067194 0.449637 H -2.520001 -2.620034 0.451616 H -1.851071 -1.439686 1.194638 Water-30water-NPT-pos-1_03791 FINAL SINGLE POINT ENERGY -76.375071143513 Magnitude (Debye) : 1.91566 O -1.702475 -2.067717 0.452292 H -2.516738 -2.629103 0.458757 H -1.830121 -1.447571 1.184734 Water-30water-NPT-pos-1_03792 FINAL SINGLE POINT ENERGY -76.375248355503 Magnitude (Debye) : 1.89283 O -1.699425 -2.068350 0.455111 H -2.505845 -2.635331 0.465973 H -1.807917 -1.457737 1.175088 Water-30water-NPT-pos-1_03793 FINAL SINGLE POINT ENERGY -76.375364207361 Magnitude (Debye) : 1.86876 O -1.696725 -2.069386 0.457681 H -2.488254 -2.639013 0.473501 H -1.785760 -1.465108 1.171741 Water-30water-NPT-pos-1_03794 FINAL SINGLE POINT ENERGY -76.375634698967 Magnitude (Debye) : 1.84808 O -1.694132 -2.070883 0.459714 H -2.467246 -2.642110 0.481632 H -1.764357 -1.466502 1.178650 Water-30water-NPT-pos-1_03795 FINAL SINGLE POINT ENERGY -76.375685915832 Magnitude (Debye) : 1.83444 O -1.691346 -2.072551 0.461220 H -2.447544 -2.647724 0.490778 H -1.743709 -1.463049 1.194912 Water-30water-NPT-pos-1_03796 FINAL SINGLE POINT ENERGY -76.375219207225 Magnitude (Debye) : 1.82864 O -1.688127 -2.073902 0.462468 H -2.433259 -2.658673 0.501449 H -1.723551 -1.459423 1.215522 Water-30water-NPT-pos-1_03797 FINAL SINGLE POINT ENERGY -76.374591570923 Magnitude (Debye) : 1.82873 O -1.684425 -2.074562 0.463789 H -2.425448 -2.675636 0.514083 H -1.703786 -1.460815 1.234709 Water-30water-NPT-pos-1_03798 FINAL SINGLE POINT ENERGY -76.374169662714 Magnitude (Debye) : 1.83207 O -1.680420 -2.074468 0.465421 H -2.421397 -2.696416 0.528796 H -1.684556 -1.470575 1.248558 Water-30water-NPT-pos-1_03799 FINAL SINGLE POINT ENERGY -76.374060035152 Magnitude (Debye) : 1.83690 O -1.676418 -2.073837 0.467452 H -2.416410 -2.717147 0.545276 H -1.666096 -1.489341 1.256021 Water-30water-NPT-pos-1_03800 FINAL SINGLE POINT ENERGY -76.374217217341 Magnitude (Debye) : 1.84257 O -1.672707 -2.073037 0.469792 H -2.406256 -2.734214 0.562883 H -1.648514 -1.515100 1.259054 Water-30water-NPT-pos-1_03801 FINAL SINGLE POINT ENERGY -76.374544964215 Magnitude (Debye) : 1.84930 O -1.669467 -2.072459 0.472192 H -2.388670 -2.745580 0.580850 H -1.631600 -1.543853 1.262177 Water-30water-NPT-pos-1_03802 FINAL SINGLE POINT ENERGY -76.375104561753 Magnitude (Debye) : 1.85817 O -1.666734 -2.072371 0.474332 H -2.363870 -2.751383 0.598501 H -1.614730 -1.571119 1.270856 Water-30water-NPT-pos-1_03803 FINAL SINGLE POINT ENERGY -76.375807841559 Magnitude (Debye) : 1.87090 O -1.664386 -2.072772 0.476002 H -2.334508 -2.754105 0.615464 H -1.597063 -1.594146 1.288412 Water-30water-NPT-pos-1_03804 FINAL SINGLE POINT ENERGY -76.376070068822 Magnitude (Debye) : 1.88853 O -1.662170 -2.073335 0.477272 H -2.304987 -2.758152 0.631817 H -1.577975 -1.613313 1.313392 Water-30water-NPT-pos-1_03805 FINAL SINGLE POINT ENERGY -76.375721078594 Magnitude (Debye) : 1.90990 O -1.659806 -2.073577 0.478457 H -2.279669 -2.768237 0.647919 H -1.557345 -1.631241 1.340277 Water-30water-NPT-pos-1_03806 FINAL SINGLE POINT ENERGY -76.375301454409 Magnitude (Debye) : 1.93169 O -1.657154 -2.073173 0.479952 H -2.260394 -2.786664 0.663805 H -1.535464 -1.650706 1.362738 Water-30water-NPT-pos-1_03807 FINAL SINGLE POINT ENERGY -76.375053444683 Magnitude (Debye) : 1.95001 O -1.654307 -2.072147 0.482086 H -2.245370 -2.811610 0.678625 H -1.512725 -1.673238 1.376370 Water-30water-NPT-pos-1_03808 FINAL SINGLE POINT ENERGY -76.374848625505 Magnitude (Debye) : 1.96179 O -1.651511 -2.070820 0.485039 H -2.230661 -2.838291 0.690798 H -1.489307 -1.698742 1.379890 Water-30water-NPT-pos-1_03809 FINAL SINGLE POINT ENERGY -76.374660159036 Magnitude (Debye) : 1.96543 O -1.649034 -2.069628 0.488782 H -2.212580 -2.861627 0.698705 H -1.464937 -1.725663 1.375354 Water-30water-NPT-pos-1_03810 FINAL SINGLE POINT ENERGY -76.374624183665 Magnitude (Debye) : 1.96100 O -1.647074 -2.068963 0.493064 H -2.189116 -2.878219 0.701271 H -1.438743 -1.751493 1.367678 Water-30water-NPT-pos-1_03811 FINAL SINGLE POINT ENERGY -76.374985293256 Magnitude (Debye) : 1.95019 O -1.645727 -2.069044 0.497516 H -2.160302 -2.887256 0.698262 H -1.409389 -1.773699 1.362878 Water-30water-NPT-pos-1_03812 FINAL SINGLE POINT ENERGY -76.375701217375 Magnitude (Debye) : 1.93589 O -1.644936 -2.069816 0.501842 H -2.128051 -2.890834 0.690345 H -1.375808 -1.790955 1.364846 Water-30water-NPT-pos-1_03813 FINAL SINGLE POINT ENERGY -76.376062652146 Magnitude (Debye) : 1.92128 O -1.644467 -2.070924 0.505998 H -2.095615 -2.893767 0.678946 H -1.338248 -1.803898 1.372670 Water-30water-NPT-pos-1_03814 FINAL SINGLE POINT ENERGY -76.375744390422 Magnitude (Debye) : 1.90843 O -1.643972 -2.071843 0.510181 H -2.066400 -2.902120 0.665780 H -1.298581 -1.814655 1.381358 Water-30water-NPT-pos-1_03815 FINAL SINGLE POINT ENERGY -76.375377899219 Magnitude (Debye) : 1.89759 O -1.643161 -2.072166 0.514667 H -2.042174 -2.919925 0.652099 H -1.259523 -1.825611 1.385132 Water-30water-NPT-pos-1_03816 FINAL SINGLE POINT ENERGY -76.375275776471 Magnitude (Debye) : 1.88793 O -1.641948 -2.071862 0.519662 H -2.021939 -2.946098 0.638228 H -1.223457 -1.838467 1.380224 Water-30water-NPT-pos-1_03817 FINAL SINGLE POINT ENERGY -76.375064740932 Magnitude (Debye) : 1.87881 O -1.640455 -2.071255 0.525210 H -2.002795 -2.974910 0.623896 H -1.191513 -1.853882 1.366033 Water-30water-NPT-pos-1_03818 FINAL SINGLE POINT ENERGY -76.374587197176 Magnitude (Debye) : 1.87032 O -1.638922 -2.070816 0.531151 H -1.981865 -2.999437 0.608873 H -1.163083 -1.871488 1.345170 Water-30water-NPT-pos-1_03819 FINAL SINGLE POINT ENERGY -76.374202452570 Magnitude (Debye) : 1.86314 O -1.637630 -2.070945 0.537160 H -1.957515 -3.014581 0.593247 H -1.135806 -1.890190 1.322662 Water-30water-NPT-pos-1_03820 FINAL SINGLE POINT ENERGY -76.374481668583 Magnitude (Debye) : 1.85840 O -1.636814 -2.071848 0.542872 H -1.929584 -3.018458 0.577342 H -1.106429 -1.908752 1.303986 Water-30water-NPT-pos-1_03821 FINAL SINGLE POINT ENERGY -76.375402701378 Magnitude (Debye) : 1.85779 O -1.636544 -2.073444 0.548083 H -1.899197 -3.012883 0.561500 H -1.072792 -1.926505 1.292095 Water-30water-NPT-pos-1_03822 FINAL SINGLE POINT ENERGY -76.375958413710 Magnitude (Debye) : 1.86303 O -1.636636 -2.075359 0.552873 H -1.868423 -3.003340 0.545865 H -1.035644 -1.943676 1.285567 Water-30water-NPT-pos-1_03823 FINAL SINGLE POINT ENERGY -76.375649956614 Magnitude (Debye) : 1.87459 O -1.636710 -2.077040 0.557541 H -1.839633 -2.997632 0.530224 H -0.998403 -1.960981 1.279892 Water-30water-NPT-pos-1_03824 FINAL SINGLE POINT ENERGY -76.375338635437 Magnitude (Debye) : 1.89095 O -1.636392 -2.078039 0.562413 H -1.814492 -3.002142 0.514029 H -0.965167 -1.978970 1.270464 Water-30water-NPT-pos-1_03825 FINAL SINGLE POINT ENERGY -76.375544711621 Magnitude (Debye) : 1.90939 O -1.635480 -2.078310 0.567681 H -1.793260 -3.017361 0.496793 H -0.938782 -1.997678 1.254664 Water-30water-NPT-pos-1_03826 FINAL SINGLE POINT ENERGY -76.375589762563 Magnitude (Debye) : 1.92701 O -1.633989 -2.078237 0.573337 H -1.775210 -3.037389 0.478558 H -0.919765 -2.016626 1.232530 Water-30water-NPT-pos-1_03827 FINAL SINGLE POINT ENERGY -76.375046774120 Magnitude (Debye) : 1.94136 O -1.632110 -2.078380 0.579188 H -1.759596 -3.054040 0.459914 H -0.905999 -2.035034 1.206542 Water-30water-NPT-pos-1_03828 FINAL SINGLE POINT ENERGY -76.374406897313 Magnitude (Debye) : 1.95075 O -1.630142 -2.079200 0.584935 H -1.746182 -3.060965 0.441632 H -0.893239 -2.052102 1.180748 Water-30water-NPT-pos-1_03829 FINAL SINGLE POINT ENERGY -76.374505243884 Magnitude (Debye) : 1.95455 O -1.628376 -2.080916 0.590304 H -1.735233 -3.055523 0.424261 H -0.876863 -2.067275 1.159063 Water-30water-NPT-pos-1_03830 FINAL SINGLE POINT ENERGY -76.375363091047 Magnitude (Debye) : 1.95321 O -1.626920 -2.083458 0.595197 H -1.727328 -3.039246 0.407783 H -0.854616 -2.080370 1.143217 Water-30water-NPT-pos-1_03831 FINAL SINGLE POINT ENERGY -76.375909613974 Magnitude (Debye) : 1.94789 O -1.625608 -2.086475 0.599751 H -1.723223 -3.017679 0.391389 H -0.828308 -2.091492 1.131911 Water-30water-NPT-pos-1_03832 FINAL SINGLE POINT ENERGY -76.375602352065 Magnitude (Debye) : 1.93991 O -1.624084 -2.089433 0.604264 H -1.723724 -2.999045 0.373505 H -0.802652 -2.100917 1.122075 Water-30water-NPT-pos-1_03833 FINAL SINGLE POINT ENERGY -76.375360898164 Magnitude (Debye) : 1.93016 O -1.622002 -2.091849 0.609021 H -1.729409 -2.990581 0.352505 H -0.782447 -2.109046 1.110834 Water-30water-NPT-pos-1_03834 FINAL SINGLE POINT ENERGY -76.375726335340 Magnitude (Debye) : 1.91900 O -1.619197 -2.093588 0.614126 H -1.740175 -2.993762 0.328125 H -0.770368 -2.116379 1.096740 Water-30water-NPT-pos-1_03835 FINAL SINGLE POINT ENERGY -76.375798740780 Magnitude (Debye) : 1.90654 O -1.615756 -2.094935 0.619429 H -1.755005 -3.003246 0.302303 H -0.766006 -2.123491 1.080113 Water-30water-NPT-pos-1_03836 FINAL SINGLE POINT ENERGY -76.374977335750 Magnitude (Debye) : 1.89288 O -1.612007 -2.096351 0.624597 H -1.772279 -3.010926 0.278335 H -0.765886 -2.131014 1.062821 Water-30water-NPT-pos-1_03837 FINAL SINGLE POINT ENERGY -76.373997445316 Magnitude (Debye) : 1.87810 O -1.608405 -2.098201 0.629259 H -1.790329 -3.010339 0.259363 H -0.764589 -2.139652 1.047551 Water-30water-NPT-pos-1_03838 FINAL SINGLE POINT ENERGY -76.373995358671 Magnitude (Debye) : 1.86232 O -1.605342 -2.100630 0.633158 H -1.807856 -2.998663 0.247306 H -0.757342 -2.150144 1.036473 Water-30water-NPT-pos-1_03839 FINAL SINGLE POINT ENERGY -76.374936963298 Magnitude (Debye) : 1.84635 O -1.602923 -2.103537 0.636263 H -1.824247 -2.977108 0.242328 H -0.743051 -2.163116 1.029873 Water-30water-NPT-pos-1_03840 FINAL SINGLE POINT ENERGY -76.375519529210 Magnitude (Debye) : 1.83201 O -1.600903 -2.106590 0.638793 H -1.839868 -2.950719 0.242642 H -0.725134 -2.178898 1.025986 Water-30water-NPT-pos-1_03841 FINAL SINGLE POINT ENERGY -76.375097777662 Magnitude (Debye) : 1.82145 O -1.598820 -2.109293 0.641119 H -1.856184 -2.927314 0.244849 H -0.709208 -2.197489 1.022194 Water-30water-NPT-pos-1_03842 FINAL SINGLE POINT ENERGY -76.374687783450 Magnitude (Debye) : 1.81641 O -1.596243 -2.111179 0.643586 H -1.875150 -2.914425 0.245400 H -0.699973 -2.218678 1.016425 Water-30water-NPT-pos-1_03843 FINAL SINGLE POINT ENERGY -76.375056436695 Magnitude (Debye) : 1.81822 O -1.592992 -2.112080 0.646313 H -1.897653 -2.914697 0.243000 H -0.699314 -2.242238 1.007875 Water-30water-NPT-pos-1_03844 FINAL SINGLE POINT ENERGY -76.375280447049 Magnitude (Debye) : 1.82771 O -1.589238 -2.112237 0.649119 H -1.922364 -2.924056 0.239710 H -0.705755 -2.268128 0.997134 Water-30water-NPT-pos-1_03845 FINAL SINGLE POINT ENERGY -76.374626652466 Magnitude (Debye) : 1.84417 O -1.585429 -2.112089 0.651644 H -1.946483 -2.934974 0.239345 H -0.715018 -2.296637 0.985891 Water-30water-NPT-pos-1_03846 FINAL SINGLE POINT ENERGY -76.373889247690 Magnitude (Debye) : 1.86505 O -1.582072 -2.112014 0.653549 H -1.967372 -2.940803 0.245179 H -0.721848 -2.328308 0.976196 Water-30water-NPT-pos-1_03847 FINAL SINGLE POINT ENERGY -76.374155196869 Magnitude (Debye) : 1.88726 O -1.579474 -2.112227 0.654659 H -1.983634 -2.937926 0.258750 H -0.722961 -2.363428 0.969342 Water-30water-NPT-pos-1_03848 FINAL SINGLE POINT ENERGY -76.375197693679 Magnitude (Debye) : 1.90842 O -1.577569 -2.112790 0.655022 H -1.995561 -2.926236 0.279621 H -0.719205 -2.401235 0.965079 Water-30water-NPT-pos-1_03849 FINAL SINGLE POINT ENERGY -76.375804952289 Magnitude (Debye) : 1.92719 O -1.575954 -2.113619 0.654880 H -2.005301 -2.909036 0.305559 H -0.714833 -2.439688 0.961913 Water-30water-NPT-pos-1_03850 FINAL SINGLE POINT ENERGY -76.375476787275 Magnitude (Debye) : 1.94314 O -1.574074 -2.114498 0.654556 H -2.016680 -2.892327 0.333125 H -0.714690 -2.476126 0.958142 Water-30water-NPT-pos-1_03851 FINAL SINGLE POINT ENERGY -76.375092779322 Magnitude (Debye) : 1.95672 O -1.571459 -2.115157 0.654329 H -2.034037 -2.882479 0.358964 H -0.721784 -2.508267 0.952680 Water-30water-NPT-pos-1_03852 FINAL SINGLE POINT ENERGY -76.375376869603 Magnitude (Debye) : 1.96885 O -1.567941 -2.115486 0.654295 H -2.059813 -2.882229 0.381556 H -0.736226 -2.534983 0.945400 Water-30water-NPT-pos-1_03853 FINAL SINGLE POINT ENERGY -76.375462924258 Magnitude (Debye) : 1.97993 O -1.563783 -2.115651 0.654336 H -2.092632 -2.888376 0.401827 H -0.755186 -2.556706 0.937137 Water-30water-NPT-pos-1_03854 FINAL SINGLE POINT ENERGY -76.374513331321 Magnitude (Debye) : 1.98912 O -1.559571 -2.115959 0.654221 H -2.128116 -2.894090 0.421897 H -0.773709 -2.575352 0.929418 Water-30water-NPT-pos-1_03855 FINAL SINGLE POINT ENERGY -76.373317164070 Magnitude (Debye) : 1.99464 O -1.555947 -2.116656 0.653741 H -2.161338 -2.892982 0.443522 H -0.786598 -2.593508 0.923829 Water-30water-NPT-pos-1_03856 FINAL SINGLE POINT ENERGY -76.373144542634 Magnitude (Debye) : 1.99449 O -1.553317 -2.117888 0.652808 H -2.188660 -2.881366 0.467458 H -0.791081 -2.612863 0.921098 Water-30water-NPT-pos-1_03857 FINAL SINGLE POINT ENERGY -76.374080010519 Magnitude (Debye) : 1.98714 O -1.551700 -2.119740 0.651483 H -2.208573 -2.858737 0.493471 H -0.788406 -2.632924 0.920564 Water-30water-NPT-pos-1_03858 FINAL SINGLE POINT ENERGY -76.375148153491 Magnitude (Debye) : 1.97228 O -1.550761 -2.122210 0.649929 H -2.222112 -2.827639 0.520581 H -0.782827 -2.651332 0.920555 Water-30water-NPT-pos-1_03859 FINAL SINGLE POINT ENERGY -76.375530739938 Magnitude (Debye) : 1.95117 O -1.549963 -2.125136 0.648337 H -2.232999 -2.793251 0.547410 H -0.779040 -2.665400 0.919307 Water-30water-NPT-pos-1_03860 FINAL SINGLE POINT ENERGY -76.375467281364 Magnitude (Debye) : 1.92659 O -1.548752 -2.128200 0.646846 H -2.246807 -2.762055 0.572675 H -0.780119 -2.673528 0.915705 Water-30water-NPT-pos-1_03861 FINAL SINGLE POINT ENERGY -76.375746253754 Magnitude (Debye) : 1.90219 O -1.546798 -2.131065 0.645494 H -2.268118 -2.738940 0.595742 H -0.786565 -2.675941 0.909602 Water-30water-NPT-pos-1_03862 FINAL SINGLE POINT ENERGY -76.376056888799 Magnitude (Debye) : 1.88142 O -1.544236 -2.133552 0.644207 H -2.296825 -2.724324 0.616767 H -0.796195 -2.674853 0.901836 Water-30water-NPT-pos-1_03863 FINAL SINGLE POINT ENERGY -76.375480839609 Magnitude (Debye) : 1.86630 O -1.541657 -2.135640 0.642851 H -2.327564 -2.714544 0.636202 H -0.804854 -2.673962 0.893947 Water-30water-NPT-pos-1_03864 FINAL SINGLE POINT ENERGY -76.374427725623 Magnitude (Debye) : 1.85656 O -1.539775 -2.137377 0.641307 H -2.353070 -2.705000 0.654282 H -0.808336 -2.677033 0.887486 Water-30water-NPT-pos-1_03865 FINAL SINGLE POINT ENERGY -76.374073182596 Magnitude (Debye) : 1.85038 O -1.539039 -2.138849 0.639532 H -2.367782 -2.692651 0.670953 H -0.805061 -2.685851 0.883081 Water-30water-NPT-pos-1_03866 FINAL SINGLE POINT ENERGY -76.374554545952 Magnitude (Debye) : 1.84628 O -1.539433 -2.140195 0.637583 H -2.369629 -2.676832 0.686039 H -0.797387 -2.699121 0.879999 Water-30water-NPT-pos-1_03867 FINAL SINGLE POINT ENERGY -76.375068583734 Magnitude (Debye) : 1.84398 O -1.540533 -2.141533 0.635560 H -2.360598 -2.659257 0.699437 H -0.790090 -2.713448 0.876667 Water-30water-NPT-pos-1_03868 FINAL SINGLE POINT ENERGY -76.375015485734 Magnitude (Debye) : 1.84407 O -1.541690 -2.142854 0.633542 H -2.346551 -2.643682 0.711312 H -0.787626 -2.725317 0.871587 Water-30water-NPT-pos-1_03869 FINAL SINGLE POINT ENERGY -76.374825910470 Magnitude (Debye) : 1.84754 O -1.542251 -2.143987 0.631547 H -2.335597 -2.634874 0.722155 H -0.792249 -2.732564 0.863943 Water-30water-NPT-pos-1_03870 FINAL SINGLE POINT ENERGY -76.375336152919 Magnitude (Debye) : 1.85574 O -1.541855 -2.144718 0.629535 H -2.334024 -2.636233 0.732482 H -0.803321 -2.735061 0.853806 Water-30water-NPT-pos-1_03871 FINAL SINGLE POINT ENERGY -76.375998062336 Magnitude (Debye) : 1.86968 O -1.540710 -2.144934 0.627449 H -2.341905 -2.647281 0.742239 H -0.817450 -2.734840 0.842068 Water-30water-NPT-pos-1_03872 FINAL SINGLE POINT ENERGY -76.375705352957 Magnitude (Debye) : 1.88872 O -1.539503 -2.144660 0.625255 H -2.353321 -2.663838 0.750613 H -0.829503 -2.735465 0.830113 Water-30water-NPT-pos-1_03873 FINAL SINGLE POINT ENERGY -76.374892945086 Magnitude (Debye) : 1.91012 O -1.538988 -2.144006 0.622951 H -2.360871 -2.680722 0.756542 H -0.834849 -2.740276 0.819138 Water-30water-NPT-pos-1_03874 FINAL SINGLE POINT ENERGY -76.374628813399 Magnitude (Debye) : 1.93055 O -1.539580 -2.143174 0.620577 H -2.359464 -2.694058 0.759291 H -0.832035 -2.750090 0.809413 Water-30water-NPT-pos-1_03875 FINAL SINGLE POINT ENERGY -76.374955041070 Magnitude (Debye) : 1.94747 O -1.541216 -2.142450 0.618212 H -2.347708 -2.702188 0.758717 H -0.823602 -2.762340 0.800150 Water-30water-NPT-pos-1_03876 FINAL SINGLE POINT ENERGY -76.375228435345 Magnitude (Debye) : 1.95947 O -1.543467 -2.142084 0.615926 H -2.327992 -2.705871 0.755290 H -0.814151 -2.772606 0.790125 Water-30water-NPT-pos-1_03877 FINAL SINGLE POINT ENERGY -76.375086477267 Magnitude (Debye) : 1.96622 O -1.545733 -2.142147 0.613737 H -2.305910 -2.708117 0.750019 H -0.807707 -2.776888 0.778386 Water-30water-NPT-pos-1_03878 FINAL SINGLE POINT ENERGY -76.374906512513 Magnitude (Debye) : 1.96842 O -1.547445 -2.142494 0.611601 H -2.288594 -2.713279 0.744186 H -0.806149 -2.773066 0.764609 Water-30water-NPT-pos-1_03879 FINAL SINGLE POINT ENERGY -76.375270012651 Magnitude (Debye) : 1.96754 O -1.548310 -2.142877 0.609452 H -2.281378 -2.724801 0.738788 H -0.808696 -2.761444 0.749116 Water-30water-NPT-pos-1_03880 FINAL SINGLE POINT ENERGY -76.375705807054 Magnitude (Debye) : 1.96502 O -1.548513 -2.143114 0.607242 H -2.284449 -2.742626 0.733989 H -0.812035 -2.744681 0.732738 Water-30water-NPT-pos-1_03881 FINAL SINGLE POINT ENERGY -76.375359136902 Magnitude (Debye) : 1.96146 O -1.548648 -2.143155 0.604954 H -2.292947 -2.763045 0.729186 H -0.811270 -2.726943 0.716521 Water-30water-NPT-pos-1_03882 FINAL SINGLE POINT ENERGY -76.374638206517 Magnitude (Debye) : 1.95638 O -1.549373 -2.143057 0.602598 H -2.300344 -2.781184 0.723620 H -0.802167 -2.711986 0.701297 Water-30water-NPT-pos-1_03883 FINAL SINGLE POINT ENERGY -76.374425205767 Magnitude (Debye) : 1.94874 O -1.551040 -2.142974 0.600200 H -2.301571 -2.793443 0.716860 H -0.783991 -2.700932 0.687321 Water-30water-NPT-pos-1_03884 FINAL SINGLE POINT ENERGY -76.374727206602 Magnitude (Debye) : 1.93785 O -1.553554 -2.143126 0.597792 H -2.294403 -2.798564 0.708922 H -0.760434 -2.691748 0.674327 Water-30water-NPT-pos-1_03885 FINAL SINGLE POINT ENERGY -76.375051016812 Magnitude (Debye) : 1.92389 O -1.556474 -2.143662 0.595395 H -2.279751 -2.797850 0.700205 H -0.737507 -2.680985 0.661910 Water-30water-NPT-pos-1_03886 FINAL SINGLE POINT ENERGY -76.375132793391 Magnitude (Debye) : 1.90791 O -1.559223 -2.144524 0.592995 H -2.261397 -2.795015 0.691376 H -0.720542 -2.665860 0.649821 Water-30water-NPT-pos-1_03887 FINAL SINGLE POINT ENERGY -76.375179133906 Magnitude (Debye) : 1.89153 O -1.561267 -2.145439 0.590553 H -2.244881 -2.795352 0.683195 H -0.712278 -2.645308 0.638034 Water-30water-NPT-pos-1_03888 FINAL SINGLE POINT ENERGY -76.375592928732 Magnitude (Debye) : 1.87694 O -1.562333 -2.146040 0.588028 H -2.234938 -2.803551 0.676203 H -0.712138 -2.620203 0.626692 Water-30water-NPT-pos-1_03889 FINAL SINGLE POINT ENERGY -76.375982124176 Magnitude (Debye) : 1.86650 O -1.562594 -2.146069 0.585403 H -2.232423 -2.820794 0.670399 H -0.716229 -2.593127 0.616017 Water-30water-NPT-pos-1_03890 FINAL SINGLE POINT ENERGY -76.375553173379 Magnitude (Debye) : 1.86180 O -1.562654 -2.145476 0.582694 H -2.233657 -2.843910 0.665266 H -0.718364 -2.567607 0.606214 Water-30water-NPT-pos-1_03891 FINAL SINGLE POINT ENERGY -76.374653348706 Magnitude (Debye) : 1.86261 O -1.563207 -2.144382 0.579927 H -2.233015 -2.867642 0.660137 H -0.712823 -2.546590 0.597379 Water-30water-NPT-pos-1_03892 FINAL SINGLE POINT ENERGY -76.374188137792 Magnitude (Debye) : 1.86732 O -1.564629 -2.143019 0.577126 H -2.225897 -2.887482 0.654540 H -0.698055 -2.530773 0.589471 Water-30water-NPT-pos-1_03893 FINAL SINGLE POINT ENERGY -76.374229261337 Magnitude (Debye) : 1.87426 O -1.566804 -2.141657 0.574307 H -2.210160 -2.901141 0.648288 H -0.677949 -2.518363 0.582384 Water-30water-NPT-pos-1_03894 FINAL SINGLE POINT ENERGY -76.374462048119 Magnitude (Debye) : 1.88231 O -1.569282 -2.140478 0.571472 H -2.186358 -2.908906 0.641431 H -0.659130 -2.506505 0.576011 Water-30water-NPT-pos-1_03895 FINAL SINGLE POINT ENERGY -76.374775450002 Magnitude (Debye) : 1.89068 O -1.571521 -2.139480 0.568612 H -2.157371 -2.913498 0.634167 H -0.647301 -2.492805 0.570253 Water-30water-NPT-pos-1_03896 FINAL SINGLE POINT ENERGY -76.375213647169 Magnitude (Debye) : 1.89890 O -1.573081 -2.138470 0.565714 H -2.127507 -2.919385 0.626771 H -0.645138 -2.476023 0.564991 Water-30water-NPT-pos-1_03897 FINAL SINGLE POINT ENERGY -76.375778238281 Magnitude (Debye) : 1.90721 O -1.573768 -2.137168 0.562766 H -2.100854 -2.931042 0.619480 H -0.651649 -2.456157 0.560077 Water-30water-NPT-pos-1_03898 FINAL SINGLE POINT ENERGY -76.376087019950 Magnitude (Debye) : 1.91652 O -1.573746 -2.135382 0.559767 H -2.079357 -2.950356 0.612381 H -0.662310 -2.434292 0.555346 Water-30water-NPT-pos-1_03899 FINAL SINGLE POINT ENERGY -76.375637055483 Magnitude (Debye) : 1.92750 O -1.573511 -2.133132 0.556728 H -2.062117 -2.975171 0.605397 H -0.670203 -2.412170 0.550628 Water-30water-NPT-pos-1_03900 FINAL SINGLE POINT ENERGY -76.374750712852 Magnitude (Debye) : 1.93959 O -1.573636 -2.130627 0.553661 H -2.046545 -3.000569 0.598435 H -0.668923 -2.391286 0.545781 Water-30water-NPT-pos-1_03901 FINAL SINGLE POINT ENERGY -76.374111437559 Magnitude (Debye) : 1.95084 O -1.574415 -2.128178 0.550569 H -2.030089 -3.021472 0.591511 H -0.656534 -2.371871 0.540725 Water-30water-NPT-pos-1_03902 FINAL SINGLE POINT ENERGY -76.373789011966 Magnitude (Debye) : 1.95879 O -1.575712 -2.126092 0.547452 H -2.011248 -3.034478 0.584730 H -0.637055 -2.352773 0.535430 Water-30water-NPT-pos-1_03903 FINAL SINGLE POINT ENERGY -76.373715166421 Magnitude (Debye) : 1.96139 O -1.577107 -2.124565 0.544305 H -1.989817 -3.038533 0.578200 H -0.617716 -2.332438 0.529865 Water-30water-NPT-pos-1_03904 FINAL SINGLE POINT ENERGY -76.374070745721 Magnitude (Debye) : 1.95750 O -1.578156 -2.123604 0.541129 H -1.966755 -3.034991 0.571947 H -0.605025 -2.309836 0.523962 Water-30water-NPT-pos-1_03905 FINAL SINGLE POINT ENERGY -76.374847121142 Magnitude (Debye) : 1.94709 O -1.578544 -2.123023 0.537925 H -1.943904 -3.027367 0.565921 H -0.602439 -2.284731 0.517623 Water-30water-NPT-pos-1_03906 FINAL SINGLE POINT ENERGY -76.375662873586 Magnitude (Debye) : 1.93145 O -1.578162 -2.122489 0.534698 H -1.923537 -3.020592 0.560057 H -0.609625 -2.257520 0.510729 Water-30water-NPT-pos-1_03907 FINAL SINGLE POINT ENERGY -76.376091147805 Magnitude (Debye) : 1.91324 O -1.577157 -2.121653 0.531453 H -1.907563 -3.019293 0.554304 H -0.622507 -2.228980 0.503139 Water-30water-NPT-pos-1_03908 FINAL SINGLE POINT ENERGY -76.375972309151 Magnitude (Debye) : 1.89589 O -1.575928 -2.120319 0.528203 H -1.896629 -3.025450 0.548625 H -0.634195 -2.199994 0.494681 Water-30water-NPT-pos-1_03909 FINAL SINGLE POINT ENERGY -76.375570402830 Magnitude (Debye) : 1.88178 O -1.574984 -2.118541 0.524966 H -1.889761 -3.037214 0.542996 H -0.637695 -2.171245 0.485159 Water-30water-NPT-pos-1_03910 FINAL SINGLE POINT ENERGY -76.375146642571 Magnitude (Debye) : 1.87086 O -1.574644 -2.116573 0.521754 H -1.884933 -3.050141 0.537404 H -0.630134 -2.143058 0.474430 Water-30water-NPT-pos-1_03911 FINAL SINGLE POINT ENERGY -76.374509663148 Magnitude (Debye) : 1.86119 O -1.574840 -2.114696 0.518562 H -1.880023 -3.059603 0.531836 H -0.614976 -2.115667 0.462502 Water-30water-NPT-pos-1_03912 FINAL SINGLE POINT ENERGY -76.373696844638 Magnitude (Debye) : 1.85059 O -1.575231 -2.113091 0.515373 H -1.873491 -3.062556 0.526226 H -0.599557 -2.089569 0.449518 Water-30water-NPT-pos-1_03913 FINAL SINGLE POINT ENERGY -76.373289852960 Magnitude (Debye) : 1.83794 O -1.575445 -2.111780 0.512166 H -1.864624 -3.058225 0.520431 H -0.590797 -2.065518 0.435653 Water-30water-NPT-pos-1_03914 FINAL SINGLE POINT ENERGY -76.373676242060 Magnitude (Debye) : 1.82329 O -1.575245 -2.110632 0.508933 H -1.853536 -3.048186 0.514242 H -0.592538 -2.044230 0.421024 Water-30water-NPT-pos-1_03915 FINAL SINGLE POINT ENERGY -76.374481717241 Magnitude (Debye) : 1.80799 O -1.574578 -2.109402 0.505685 H -1.841061 -3.036072 0.507451 H -0.604709 -2.026064 0.405610 Water-30water-NPT-pos-1_03916 FINAL SINGLE POINT ENERGY -76.374997374420 Magnitude (Debye) : 1.79492 O -1.573601 -2.107799 0.502460 H -1.828463 -3.026632 0.499892 H -0.623384 -2.010816 0.389137 Water-30water-NPT-pos-1_03917 FINAL SINGLE POINT ENERGY -76.374967678274 Magnitude (Debye) : 1.78801 O -1.572660 -2.105611 0.499323 H -1.816864 -3.023824 0.491470 H -0.641638 -1.997691 0.370977 Water-30water-NPT-pos-1_03918 FINAL SINGLE POINT ENERGY -76.374865191065 Magnitude (Debye) : 1.79041 O -1.572183 -2.102833 0.496356 H -1.806620 -3.028660 0.482167 H -0.652084 -1.985597 0.350234 Water-30water-NPT-pos-1_03919 FINAL SINGLE POINT ENERGY -76.374994182343 Magnitude (Debye) : 1.80222 O -1.572424 -2.099665 0.493619 H -1.797156 -3.038566 0.472055 H -0.651085 -1.973812 0.326239 Water-30water-NPT-pos-1_03920 FINAL SINGLE POINT ENERGY -76.374862948258 Magnitude (Debye) : 1.82032 O -1.573273 -2.096389 0.491108 H -1.787440 -3.048938 0.461274 H -0.641369 -1.962529 0.299183 Water-30water-NPT-pos-1_03921 FINAL SINGLE POINT ENERGY -76.374210907662 Magnitude (Debye) : 1.84047 O -1.574336 -2.093238 0.488756 H -1.776607 -3.055408 0.449976 H -0.629988 -1.952682 0.270200 Water-30water-NPT-pos-1_03922 FINAL SINGLE POINT ENERGY -76.373664016744 Magnitude (Debye) : 1.85917 O -1.575183 -2.090337 0.486469 H -1.764328 -3.055383 0.438271 H -0.624043 -1.945263 0.240800 Water-30water-NPT-pos-1_03923 FINAL SINGLE POINT ENERGY -76.373908705127 Magnitude (Debye) : 1.87447 O -1.575511 -2.087695 0.484177 H -1.750895 -3.048643 0.426204 H -0.627914 -1.940785 0.212270 Water-30water-NPT-pos-1_03924 FINAL SINGLE POINT ENERGY -76.374859853262 Magnitude (Debye) : 1.88597 O -1.575203 -2.085208 0.481856 H -1.737158 -3.037349 0.413747 H -0.642402 -1.939028 0.185244 Water-30water-NPT-pos-1_03925 FINAL SINGLE POINT ENERGY -76.375776770894 Magnitude (Debye) : 1.89483 O -1.574338 -2.082700 0.479549 H -1.724364 -3.025446 0.400818 H -0.664792 -1.938999 0.159444 Water-30water-NPT-pos-1_03926 FINAL SINGLE POINT ENERGY -76.376084787369 Magnitude (Debye) : 1.90353 O -1.573166 -2.079998 0.477366 H -1.713848 -3.017233 0.387339 H -0.689501 -1.939056 0.133549 Water-30water-NPT-pos-1_03927 FINAL SINGLE POINT ENERGY -76.375989624871 Magnitude (Debye) : 1.91468 O -1.572028 -2.077045 0.475454 H -1.706635 -3.015300 0.373389 H -0.709853 -1.937316 0.105509 Water-30water-NPT-pos-1_03928 FINAL SINGLE POINT ENERGY -76.375964270327 Magnitude (Debye) : 1.92887 O -1.571168 -2.073955 0.473912 H -1.703144 -3.019066 0.359346 H -0.721301 -1.932376 0.073710 Water-30water-NPT-pos-1_03929 FINAL SINGLE POINT ENERGY -76.375803531699 Magnitude (Debye) : 1.94367 O -1.570561 -2.070951 0.472697 H -1.703197 -3.025207 0.345875 H -0.724235 -1.923976 0.038515 Water-30water-NPT-pos-1_03930 FINAL SINGLE POINT ENERGY -76.375084116659 Magnitude (Debye) : 1.95495 O -1.569925 -2.068248 0.471608 H -1.706279 -3.029559 0.333726 H -0.723442 -1.913023 0.002613 Water-30water-NPT-pos-1_03931 FINAL SINGLE POINT ENERGY -76.374157217941 Magnitude (Debye) : 1.95906 O -1.568915 -2.065970 0.470389 H -1.711826 -3.028975 0.323499 H -0.724810 -1.901005 -0.030260 Water-30water-NPT-pos-1_03932 FINAL SINGLE POINT ENERGY -76.373822267898 Magnitude (Debye) : 1.95405 O -1.567288 -2.064125 0.468831 H -1.719428 -3.022318 0.315463 H -0.732525 -1.889353 -0.056891 Water-30water-NPT-pos-1_03933 FINAL SINGLE POINT ENERGY -76.374393220170 Magnitude (Debye) : 1.93993 O -1.564963 -2.062605 0.466849 H -1.728941 -3.010652 0.309489 H -0.747969 -1.879031 -0.075547 Water-30water-NPT-pos-1_03934 FINAL SINGLE POINT ENERGY -76.375396798869 Magnitude (Debye) : 1.91848 O -1.562025 -2.061225 0.464502 H -1.740516 -2.996829 0.305074 H -0.769617 -1.870326 -0.086442 Water-30water-NPT-pos-1_03935 FINAL SINGLE POINT ENERGY -76.376020781736 Magnitude (Debye) : 1.89328 O -1.558713 -2.059787 0.462003 H -1.754509 -2.984461 0.301481 H -0.793323 -1.862749 -0.091903 Water-30water-NPT-pos-1_03936 FINAL SINGLE POINT ENERGY -76.375968159612 Magnitude (Debye) : 1.86905 O -1.555387 -2.058174 0.459667 H -1.771206 -2.976363 0.298001 H -0.813166 -1.855201 -0.095976 Water-30water-NPT-pos-1_03937 FINAL SINGLE POINT ENERGY -76.375686865939 Magnitude (Debye) : 1.84982 O -1.552415 -2.056412 0.457799 H -1.790415 -2.973134 0.294208 H -0.823614 -1.846598 -0.102868 Water-30water-NPT-pos-1_03938 FINAL SINGLE POINT ENERGY -76.375464612000 Magnitude (Debye) : 1.83694 O -1.549996 -2.054622 0.456526 H -1.811232 -2.972914 0.290030 H -0.822594 -1.836885 -0.114420 Water-30water-NPT-pos-1_03939 FINAL SINGLE POINT ENERGY -76.374868731462 Magnitude (Debye) : 1.82896 O -1.548053 -2.052912 0.455724 H -1.832203 -2.972530 0.285603 H -0.812841 -1.827581 -0.128742 Water-30water-NPT-pos-1_03940 FINAL SINGLE POINT ENERGY -76.373789046741 Magnitude (Debye) : 1.82342 O -1.546345 -2.051320 0.455117 H -1.851773 -2.969049 0.281087 H -0.799861 -1.821159 -0.141618 Water-30water-NPT-pos-1_03941 FINAL SINGLE POINT ENERGY -76.372936176222 Magnitude (Debye) : 1.81849 O -1.544624 -2.049812 0.454448 H -1.868732 -2.960832 0.276535 H -0.788811 -1.819906 -0.149018 Water-30water-NPT-pos-1_03942 FINAL SINGLE POINT ENERGY -76.373001766546 Magnitude (Debye) : 1.81361 O -1.542739 -2.048303 0.453584 H -1.882519 -2.947925 0.271820 H -0.782685 -1.825160 -0.148689 Water-30water-NPT-pos-1_03943 FINAL SINGLE POINT ENERGY -76.373900217579 Magnitude (Debye) : 1.80952 O -1.540661 -2.046672 0.452550 H -1.893335 -2.931967 0.266602 H -0.781767 -1.837046 -0.140664 Water-30water-NPT-pos-1_03944 FINAL SINGLE POINT ENERGY -76.374885407965 Magnitude (Debye) : 1.80830 O -1.538489 -2.044799 0.451515 H -1.902069 -2.915704 0.260391 H -0.783646 -1.854535 -0.127192 Water-30water-NPT-pos-1_03945 FINAL SINGLE POINT ENERGY -76.375368148606 Magnitude (Debye) : 1.81287 O -1.536441 -2.042593 0.450749 H -1.909970 -2.902046 0.252716 H -0.783711 -1.875806 -0.112177 Water-30water-NPT-pos-1_03946 FINAL SINGLE POINT ENERGY -76.375532931430 Magnitude (Debye) : 1.82569 O -1.534790 -2.040035 0.450516 H -1.918088 -2.892880 0.243365 H -0.776765 -1.898968 -0.099744 Water-30water-NPT-pos-1_03947 FINAL SINGLE POINT ENERGY -76.375750778706 Magnitude (Debye) : 1.84686 O -1.533707 -2.037186 0.450923 H -1.926735 -2.888203 0.232601 H -0.759953 -1.922909 -0.091990 Water-30water-NPT-pos-1_03948 FINAL SINGLE POINT ENERGY -76.375668171563 Magnitude (Debye) : 1.87342 O -1.533132 -2.034163 0.451829 H -1.935385 -2.886219 0.221164 H -0.734977 -1.947529 -0.087568 Water-30water-NPT-pos-1_03949 FINAL SINGLE POINT ENERGY -76.374893839123 Magnitude (Debye) : 1.90069 O -1.532802 -2.031119 0.452926 H -1.943060 -2.884286 0.210077 H -0.707138 -1.973128 -0.082707 Water-30water-NPT-pos-1_03950 FINAL SINGLE POINT ENERGY -76.373887572950 Magnitude (Debye) : 1.92430 O -1.532410 -2.028206 0.453897 H -1.948901 -2.880048 0.200331 H -0.682329 -1.999702 -0.073514 Water-30water-NPT-pos-1_03951 FINAL SINGLE POINT ENERGY -76.373482910423 Magnitude (Debye) : 1.94132 O -1.531718 -2.025542 0.454535 H -1.952613 -2.872225 0.192610 H -0.664744 -2.026729 -0.057525 Water-30water-NPT-pos-1_03952 FINAL SINGLE POINT ENERGY -76.374004776728 Magnitude (Debye) : 1.95055 O -1.530606 -2.023172 0.454778 H -1.954662 -2.860954 0.187104 H -0.655986 -2.053306 -0.034130 Water-30water-NPT-pos-1_03953 FINAL SINGLE POINT ENERGY -76.375021221497 Magnitude (Debye) : 1.95238 O -1.529082 -2.021061 0.454707 H -1.956244 -2.847709 0.183478 H -0.654912 -2.078422 -0.004429 Water-30water-NPT-pos-1_03954 FINAL SINGLE POINT ENERGY -76.375774853864 Magnitude (Debye) : 1.94872 O -1.527300 -2.019110 0.454521 H -1.959007 -2.834784 0.181017 H -0.657736 -2.101268 0.029130 Water-30water-NPT-pos-1_03955 FINAL SINGLE POINT ENERGY -76.375947792392 Magnitude (Debye) : 1.94256 O -1.525538 -2.017194 0.454465 H -1.964511 -2.824354 0.178922 H -0.658746 -2.121510 0.063416 Water-30water-NPT-pos-1_03956 FINAL SINGLE POINT ENERGY -76.375928018822 Magnitude (Debye) : 1.93656 O -1.524109 -2.015233 0.454735 H -1.973558 -2.817434 0.176673 H -0.652397 -2.139351 0.095772 Water-30water-NPT-pos-1_03957 FINAL SINGLE POINT ENERGY -76.375980990938 Magnitude (Debye) : 1.93148 O -1.523187 -2.013249 0.455382 H -1.985743 -2.813351 0.174256 H -0.636486 -2.155143 0.125278 Water-30water-NPT-pos-1_03958 FINAL SINGLE POINT ENERGY -76.375707990446 Magnitude (Debye) : 1.92575 O -1.522695 -2.011369 0.456305 H -1.999575 -2.810165 0.172090 H -0.613852 -2.168868 0.152936 Water-30water-NPT-pos-1_03959 FINAL SINGLE POINT ENERGY -76.374905686094 Magnitude (Debye) : 1.91694 O -1.522377 -2.009766 0.457344 H -2.013078 -2.805671 0.170734 H -0.590651 -2.180072 0.180485 Water-30water-NPT-pos-1_03960 FINAL SINGLE POINT ENERGY -76.374110441984 Magnitude (Debye) : 1.90334 O -1.521964 -2.008573 0.458384 H -2.024494 -2.798363 0.170577 H -0.573105 -2.188236 0.209138 Water-30water-NPT-pos-1_03961 FINAL SINGLE POINT ENERGY -76.373992061810 Magnitude (Debye) : 1.88470 O -1.521280 -2.007827 0.459397 H -2.032785 -2.787980 0.171631 H -0.565233 -2.193144 0.239111 Water-30water-NPT-pos-1_03962 FINAL SINGLE POINT ENERGY -76.374596796652 Magnitude (Debye) : 1.86231 O -1.520289 -2.007452 0.460441 H -2.037850 -2.775611 0.173460 H -0.567920 -2.195076 0.269749 Water-30water-NPT-pos-1_03963 FINAL SINGLE POINT ENERGY -76.375307224774 Magnitude (Debye) : 1.83894 O -1.519112 -2.007264 0.461636 H -2.040465 -2.763411 0.175276 H -0.578642 -2.194875 0.299832 Water-30water-NPT-pos-1_03964 FINAL SINGLE POINT ENERGY -76.375470939429 Magnitude (Debye) : 1.81861 O -1.518029 -2.007025 0.463120 H -2.041896 -2.753908 0.176196 H -0.591743 -2.193910 0.327914 Water-30water-NPT-pos-1_03965 FINAL SINGLE POINT ENERGY -76.375207303392 Magnitude (Debye) : 1.80565 O -1.517426 -2.006510 0.464998 H -2.043207 -2.749054 0.175608 H -0.600032 -2.193801 0.352742 Water-30water-NPT-pos-1_03966 FINAL SINGLE POINT ENERGY -76.375138220827 Magnitude (Debye) : 1.80268 O -1.517611 -2.005604 0.467296 H -2.044591 -2.749416 0.173499 H -0.598334 -2.195770 0.373686 Water-30water-NPT-pos-1_03967 FINAL SINGLE POINT ENERGY -76.375199351350 Magnitude (Debye) : 1.80933 O -1.518608 -2.004358 0.469956 H -2.045158 -2.754033 0.170517 H -0.587011 -2.199953 0.390854 Water-30water-NPT-pos-1_03968 FINAL SINGLE POINT ENERGY -76.374850446645 Magnitude (Debye) : 1.82274 O -1.520151 -2.002952 0.472868 H -2.043389 -2.760989 0.167723 H -0.571717 -2.205397 0.404727 Water-30water-NPT-pos-1_03969 FINAL SINGLE POINT ENERGY -76.374258131091 Magnitude (Debye) : 1.83937 O -1.521869 -2.001605 0.475930 H -2.037872 -2.768283 0.166186 H -0.559670 -2.210729 0.415730 Water-30water-NPT-pos-1_03970 FINAL SINGLE POINT ENERGY -76.374124947858 Magnitude (Debye) : 1.85644 O -1.523464 -2.000487 0.479076 H -2.027906 -2.774540 0.166638 H -0.556218 -2.214802 0.424111 Water-30water-NPT-pos-1_03971 FINAL SINGLE POINT ENERGY -76.374763629964 Magnitude (Debye) : 1.87236 O -1.524794 -1.999672 0.482280 H -2.013781 -2.779405 0.169287 H -0.563274 -2.216995 0.430022 Water-30water-NPT-pos-1_03972 FINAL SINGLE POINT ENERGY -76.375684516609 Magnitude (Debye) : 1.88692 O -1.525893 -1.999128 0.485554 H -1.996767 -2.783607 0.173819 H -0.578915 -2.217290 0.433606 Water-30water-NPT-pos-1_03973 FINAL SINGLE POINT ENERGY -76.376094204972 Magnitude (Debye) : 1.90124 O -1.526973 -1.998732 0.488931 H -1.978823 -2.788650 0.179571 H -0.597640 -2.216245 0.434983 Water-30water-NPT-pos-1_03974 FINAL SINGLE POINT ENERGY -76.375877109375 Magnitude (Debye) : 1.91718 O -1.528365 -1.998328 0.492452 H -1.962045 -2.796106 0.185856 H -0.611848 -2.214758 0.434196 Water-30water-NPT-pos-1_03975 FINAL SINGLE POINT ENERGY -76.375710033300 Magnitude (Debye) : 1.93584 O -1.530343 -1.997818 0.496133 H -1.948010 -2.806735 0.192329 H -0.615289 -2.213439 0.431241 Water-30water-NPT-pos-1_03976 FINAL SINGLE POINT ENERGY -76.375764891894 Magnitude (Debye) : 1.95592 O -1.532910 -1.997254 0.499946 H -1.937334 -2.819889 0.199194 H -0.607027 -2.211855 0.426274 Water-30water-NPT-pos-1_03977 FINAL SINGLE POINT ENERGY -76.375449894594 Magnitude (Debye) : 1.97368 O -1.535762 -1.996842 0.503822 H -1.929703 -2.833648 0.207110 H -0.592029 -2.208521 0.419758 Water-30water-NPT-pos-1_03978 FINAL SINGLE POINT ENERGY -76.374699549580 Magnitude (Debye) : 1.98481 O -1.538476 -1.996836 0.507672 H -1.924312 -2.845609 0.216853 H -0.577708 -2.201767 0.412360 Water-30water-NPT-pos-1_03979 FINAL SINGLE POINT ENERGY -76.374207513125 Magnitude (Debye) : 1.98621 O -1.540716 -1.997429 0.511430 H -1.920360 -2.853854 0.228957 H -0.570183 -2.190557 0.404717 Water-30water-NPT-pos-1_03980 FINAL SINGLE POINT ENERGY -76.374511436261 Magnitude (Debye) : 1.97680 O -1.542326 -1.998685 0.515068 H -1.917403 -2.857646 0.243511 H -0.572404 -2.174760 0.397252 Water-30water-NPT-pos-1_03981 FINAL SINGLE POINT ENERGY -76.375366953922 Magnitude (Debye) : 1.95749 O -1.543346 -2.000526 0.518612 H -1.915514 -2.857717 0.260123 H -0.583658 -2.155058 0.390039 Water-30water-NPT-pos-1_03982 FINAL SINGLE POINT ENERGY -76.376005665170 Magnitude (Debye) : 1.93113 O -1.544008 -2.002754 0.522132 H -1.915243 -2.856091 0.278047 H -0.599723 -2.132698 0.382688 Water-30water-NPT-pos-1_03983 FINAL SINGLE POINT ENERGY -76.376042669313 Magnitude (Debye) : 1.90216 O -1.544677 -2.005104 0.525736 H -1.917332 -2.855401 0.296431 H -0.613936 -2.109149 0.374349 Water-30water-NPT-pos-1_03984 FINAL SINGLE POINT ENERGY -76.375898987917 Magnitude (Debye) : 1.87516 O -1.545713 -2.007348 0.529528 H -1.922212 -2.857805 0.314614 H -0.619955 -2.085688 0.364021 Water-30water-NPT-pos-1_03985 FINAL SINGLE POINT ENERGY -76.375863232981 Magnitude (Debye) : 1.85288 O -1.547258 -2.009377 0.533559 H -1.929490 -2.863962 0.332336 H -0.615661 -2.063136 0.351233 Water-30water-NPT-pos-1_03986 FINAL SINGLE POINT ENERGY -76.375426312860 Magnitude (Debye) : 1.83531 O -1.549149 -2.011216 0.537793 H -1.937824 -2.872768 0.349713 H -0.604786 -2.042064 0.336561 Water-30water-NPT-pos-1_03987 FINAL SINGLE POINT ENERGY -76.374367374740 Magnitude (Debye) : 1.82082 O -1.551064 -2.012960 0.542141 H -1.945312 -2.882013 0.367019 H -0.594324 -2.023194 0.321394 Water-30water-NPT-pos-1_03988 FINAL SINGLE POINT ENERGY -76.373353842115 Magnitude (Debye) : 1.80802 O -1.552725 -2.014701 0.546510 H -1.950112 -2.889469 0.384442 H -0.590643 -2.007469 0.307218 Water-30water-NPT-pos-1_03989 FINAL SINGLE POINT ENERGY -76.373159091400 Magnitude (Debye) : 1.79665 O -1.554007 -2.016481 0.550850 H -1.950971 -2.893789 0.401943 H -0.597181 -1.995811 0.295022 Water-30water-NPT-pos-1_03990 FINAL SINGLE POINT ENERGY -76.373814635210 Magnitude (Debye) : 1.78770 O -1.554959 -2.018273 0.555167 H -1.947539 -2.894986 0.419266 H -0.613710 -1.988845 0.284953 Water-30water-NPT-pos-1_03991 FINAL SINGLE POINT ENERGY -76.374599765620 Magnitude (Debye) : 1.78335 O -1.555801 -2.019985 0.559539 H -1.940452 -2.894492 0.436021 H -0.636349 -1.986694 0.276160 Water-30water-NPT-pos-1_03992 FINAL SINGLE POINT ENERGY -76.374913598294 Magnitude (Debye) : 1.78653 O -1.556870 -2.021480 0.564101 H -1.931131 -2.894753 0.451809 H -0.658387 -1.988954 0.266857 Water-30water-NPT-pos-1_03993 FINAL SINGLE POINT ENERGY -76.375064855798 Magnitude (Debye) : 1.79993 O -1.558498 -2.022624 0.568998 H -1.921276 -2.898313 0.466358 H -0.672771 -1.994890 0.254961 Water-30water-NPT-pos-1_03994 FINAL SINGLE POINT ENERGY -76.375512544487 Magnitude (Debye) : 1.82389 O -1.560807 -2.023344 0.574302 H -1.912185 -2.906574 0.479629 H -0.676122 -2.003804 0.239438 Water-30water-NPT-pos-1_03995 FINAL SINGLE POINT ENERGY -76.375787081651 Magnitude (Debye) : 1.85538 O -1.563599 -2.023686 0.579940 H -1.904298 -2.918897 0.491830 H -0.671064 -2.015210 0.221408 Water-30water-NPT-pos-1_03996 FINAL SINGLE POINT ENERGY -76.375336107874 Magnitude (Debye) : 1.88914 O -1.566482 -2.023823 0.585726 H -1.897293 -2.932751 0.503332 H -0.664160 -2.028681 0.203683 Water-30water-NPT-pos-1_03997 FINAL SINGLE POINT ENERGY -76.374569149536 Magnitude (Debye) : 1.91999 O -1.569095 -2.023995 0.591462 H -1.890602 -2.944813 0.514537 H -0.661915 -2.043652 0.189276 Water-30water-NPT-pos-1_03998 FINAL SINGLE POINT ENERGY -76.374307775203 Magnitude (Debye) : 1.94434 O -1.571230 -2.024429 0.597011 H -1.883939 -2.952299 0.525780 H -0.668227 -2.059370 0.180201 Water-30water-NPT-pos-1_03999 FINAL SINGLE POINT ENERGY -76.374801433424 Magnitude (Debye) : 1.96050 O -1.572856 -2.025265 0.602330 H -1.877598 -2.953912 0.537291 H -0.683562 -2.074967 0.176924 Water-30water-NPT-pos-1_04000 FINAL SINGLE POINT ENERGY -76.375470673018 Magnitude (Debye) : 1.96866 O -1.574114 -2.026515 0.607484 H -1.872554 -2.950284 0.549194 H -0.704959 -2.089590 0.178211 Water-30water-NPT-pos-1_04001 FINAL SINGLE POINT ENERGY -76.375598472595 Magnitude (Debye) : 1.97080 O -1.575277 -2.028055 0.612630 H -1.870368 -2.943867 0.561520 H -0.726641 -2.102578 0.181331 Water-30water-NPT-pos-1_04002 FINAL SINGLE POINT ENERGY -76.375335137227 Magnitude (Debye) : 1.97007 O -1.576654 -2.029670 0.617971 H -1.872842 -2.938124 0.574235 H -0.741879 -2.113568 0.182916 Water-30water-NPT-pos-1_04003 FINAL SINGLE POINT ENERGY -76.375398014885 Magnitude (Debye) : 1.96892 O -1.578423 -2.031158 0.623647 H -1.881379 -2.935987 0.587238 H -0.746358 -2.122421 0.180711 Water-30water-NPT-pos-1_04004 FINAL SINGLE POINT ENERGY -76.375688852145 Magnitude (Debye) : 1.96724 O -1.580503 -2.032458 0.629638 H -1.896300 -2.938225 0.600342 H -0.740978 -2.128998 0.175133 Water-30water-NPT-pos-1_04005 FINAL SINGLE POINT ENERGY -76.375483461869 Magnitude (Debye) : 1.96243 O -1.582625 -2.033694 0.635789 H -1.916566 -2.942922 0.613239 H -0.731096 -2.133151 0.168987 Water-30water-NPT-pos-1_04006 FINAL SINGLE POINT ENERGY -76.374758710415 Magnitude (Debye) : 1.95158 O -1.584522 -2.035094 0.641914 H -1.940130 -2.946555 0.625492 H -0.723143 -2.134929 0.165654 Water-30water-NPT-pos-1_04007 FINAL SINGLE POINT ENERGY -76.374265052083 Magnitude (Debye) : 1.93324 O -1.586059 -2.036866 0.647889 H -1.964636 -2.945731 0.636572 H -0.721794 -2.134726 0.167504 Water-30water-NPT-pos-1_04008 FINAL SINGLE POINT ENERGY -76.374526672540 Magnitude (Debye) : 1.90793 O -1.587265 -2.039114 0.653689 H -1.988098 -2.938503 0.645937 H -0.728736 -2.133259 0.175179 Water-30water-NPT-pos-1_04009 FINAL SINGLE POINT ENERGY -76.375244859419 Magnitude (Debye) : 1.87799 O -1.588314 -2.041794 0.659390 H -2.009414 -2.924984 0.653123 H -0.742408 -2.131470 0.187470 Water-30water-NPT-pos-1_04010 FINAL SINGLE POINT ENERGY -76.375627937058 Magnitude (Debye) : 1.84738 O -1.589487 -2.044708 0.665165 H -2.028649 -2.907393 0.657796 H -0.758300 -2.130414 0.201544 Water-30water-NPT-pos-1_04011 FINAL SINGLE POINT ENERGY -76.375415243006 Magnitude (Debye) : 1.82124 O -1.591082 -2.047547 0.671235 H -2.047011 -2.889532 0.659729 H -0.770294 -2.131103 0.213753 Water-30water-NPT-pos-1_04012 FINAL SINGLE POINT ENERGY -76.375179520991 Magnitude (Debye) : 1.80444 O -1.593273 -2.049983 0.677775 H -2.066271 -2.875517 0.658717 H -0.773573 -2.134303 0.221258 Water-30water-NPT-pos-1_04013 FINAL SINGLE POINT ENERGY -76.375187402744 Magnitude (Debye) : 1.79929 O -1.595984 -2.051810 0.684808 H -2.087610 -2.867917 0.654517 H -0.767802 -2.140350 0.223750 Water-30water-NPT-pos-1_04014 FINAL SINGLE POINT ENERGY -76.374903751644 Magnitude (Debye) : 1.80452 O -1.598947 -2.053044 0.692192 H -2.110576 -2.866374 0.646933 H -0.757420 -2.149137 0.223550 Water-30water-NPT-pos-1_04015 FINAL SINGLE POINT ENERGY -76.374104731716 Magnitude (Debye) : 1.81664 O -1.601888 -2.053895 0.699710 H -2.133056 -2.867896 0.635990 H -0.748728 -2.160286 0.223972 Water-30water-NPT-pos-1_04016 FINAL SINGLE POINT ENERGY -76.373416634832 Magnitude (Debye) : 1.83217 O -1.604656 -2.054653 0.707164 H -2.152289 -2.868539 0.622057 H -0.746779 -2.173301 0.227610 Water-30water-NPT-pos-1_04017 FINAL SINGLE POINT ENERGY -76.373554648703 Magnitude (Debye) : 1.84877 O -1.607252 -2.055566 0.714428 H -2.166061 -2.865104 0.605822 H -0.753823 -2.187677 0.235534 Water-30water-NPT-pos-1_04018 FINAL SINGLE POINT ENERGY -76.374518770831 Magnitude (Debye) : 1.86523 O -1.609790 -2.056767 0.721469 H -2.173529 -2.856107 0.588124 H -0.768908 -2.202999 0.247132 Water-30water-NPT-pos-1_04019 FINAL SINGLE POINT ENERGY -76.375545872895 Magnitude (Debye) : 1.88151 O -1.612459 -2.058237 0.728351 H -2.175627 -2.842114 0.569707 H -0.788105 -2.219054 0.260314 Water-30water-NPT-pos-1_04020 FINAL SINGLE POINT ENERGY -76.375972128081 Magnitude (Debye) : 1.89878 O -1.615445 -2.059807 0.735216 H -2.175030 -2.825600 0.550985 H -0.805569 -2.235859 0.272104 Water-30water-NPT-pos-1_04021 FINAL SINGLE POINT ENERGY -76.375940520248 Magnitude (Debye) : 1.91875 O -1.618826 -2.061219 0.742208 H -2.175518 -2.810170 0.531924 H -0.815913 -2.253417 0.279928 Water-30water-NPT-pos-1_04022 FINAL SINGLE POINT ENERGY -76.375894283884 Magnitude (Debye) : 1.94176 O -1.622471 -2.062271 0.749359 H -2.180567 -2.798927 0.512263 H -0.817168 -2.271214 0.283167 Water-30water-NPT-pos-1_04023 FINAL SINGLE POINT ENERGY -76.375680180221 Magnitude (Debye) : 1.96532 O -1.626098 -2.062967 0.756528 H -2.191671 -2.792604 0.492100 H -0.811825 -2.287939 0.283654 Water-30water-NPT-pos-1_04024 FINAL SINGLE POINT ENERGY -76.374966479370 Magnitude (Debye) : 1.98485 O -1.629439 -2.063537 0.763439 H -2.207658 -2.789002 0.472398 H -0.804889 -2.301858 0.284487 Water-30water-NPT-pos-1_04025 FINAL SINGLE POINT ENERGY -76.374067892934 Magnitude (Debye) : 1.99591 O -1.632367 -2.064307 0.769796 H -2.225581 -2.784335 0.454835 H -0.801078 -2.311495 0.288402 Water-30water-NPT-pos-1_04026 FINAL SINGLE POINT ENERGY -76.373731605621 Magnitude (Debye) : 1.99584 O -1.634905 -2.065554 0.775381 H -2.242296 -2.775184 0.441140 H -0.803093 -2.316097 0.296819 Water-30water-NPT-pos-1_04027 FINAL SINGLE POINT ENERGY -76.374295302398 Magnitude (Debye) : 1.98410 O -1.637192 -2.067399 0.780109 H -2.255693 -2.759796 0.432431 H -0.810986 -2.315817 0.309551 Water-30water-NPT-pos-1_04028 FINAL SINGLE POINT ENERGY -76.375280593072 Magnitude (Debye) : 1.96224 O -1.639428 -2.069777 0.784055 H -2.265358 -2.738561 0.428808 H -0.822136 -2.311675 0.324877 Water-30water-NPT-pos-1_04029 FINAL SINGLE POINT ENERGY -76.375912021291 Magnitude (Debye) : 1.93388 O -1.641817 -2.072436 0.787436 H -2.272769 -2.713934 0.429179 H -0.831868 -2.305325 0.339967 Water-30water-NPT-pos-1_04030 FINAL SINGLE POINT ENERGY -76.376007809917 Magnitude (Debye) : 1.90419 O -1.644465 -2.075007 0.790542 H -2.280950 -2.689817 0.431423 H -0.835227 -2.298512 0.351868 Water-30water-NPT-pos-1_04031 FINAL SINGLE POINT ENERGY -76.375973743492 Magnitude (Debye) : 1.87809 O -1.647288 -2.077136 0.793597 H -2.293212 -2.670203 0.433083 H -0.829743 -2.292329 0.358936 Water-30water-NPT-pos-1_04032 FINAL SINGLE POINT ENERGY -76.375853680221 Magnitude (Debye) : 1.85787 O -1.650036 -2.078641 0.796648 H -2.311083 -2.657305 0.432533 H -0.817264 -2.286846 0.361675 Water-30water-NPT-pos-1_04033 FINAL SINGLE POINT ENERGY -76.375192913766 Magnitude (Debye) : 1.84269 O -1.652462 -2.079570 0.799542 H -2.332814 -2.650480 0.429847 H -0.802908 -2.281489 0.362109 Water-30water-NPT-pos-1_04034 FINAL SINGLE POINT ENERGY -76.374014257301 Magnitude (Debye) : 1.83036 O -1.654466 -2.080114 0.802037 H -2.354020 -2.647013 0.426503 H -0.792290 -2.275702 0.362407 Water-30water-NPT-pos-1_04035 FINAL SINGLE POINT ENERGY -76.373099580905 Magnitude (Debye) : 1.81934 O -1.656100 -2.080473 0.803927 H -2.369867 -2.643919 0.424289 H -0.789299 -2.269326 0.363914 Water-30water-NPT-pos-1_04036 FINAL SINGLE POINT ENERGY -76.373157050445 Magnitude (Debye) : 1.80943 O -1.657509 -2.080763 0.805116 H -2.377010 -2.639287 0.424363 H -0.795108 -2.262665 0.366799 Water-30water-NPT-pos-1_04037 FINAL SINGLE POINT ENERGY -76.374034939605 Magnitude (Debye) : 1.80162 O -1.658875 -2.080973 0.805652 H -2.374628 -2.632852 0.426810 H -0.807957 -2.256397 0.370037 Water-30water-NPT-pos-1_04038 FINAL SINGLE POINT ENERGY -76.374899144781 Magnitude (Debye) : 1.79813 O -1.660363 -2.080963 0.805719 H -2.364698 -2.626076 0.430561 H -0.823536 -2.251427 0.371621 Water-30water-NPT-pos-1_04039 FINAL SINGLE POINT ENERGY -76.375231513597 Magnitude (Debye) : 1.80215 O -1.662050 -2.080487 0.805583 H -2.351573 -2.621856 0.433610 H -0.836350 -2.248605 0.369169 Water-30water-NPT-pos-1_04040 FINAL SINGLE POINT ENERGY -76.375390223970 Magnitude (Debye) : 1.81646 O -1.663858 -2.079279 0.805478 H -2.340435 -2.623537 0.433708 H -0.842233 -2.248322 0.361082 Water-30water-NPT-pos-1_04041 FINAL SINGLE POINT ENERGY -76.375704220336 Magnitude (Debye) : 1.84102 O -1.665582 -2.077205 0.805455 H -2.334674 -2.633101 0.429613 H -0.840721 -2.250177 0.347688 Water-30water-NPT-pos-1_04042 FINAL SINGLE POINT ENERGY -76.375646064300 Magnitude (Debye) : 1.87193 O -1.667025 -2.074370 0.805327 H -2.333862 -2.649577 0.422120 H -0.835102 -2.253044 0.331284 Water-30water-NPT-pos-1_04043 FINAL SINGLE POINT ENERGY -76.374807766713 Magnitude (Debye) : 1.90333 O -1.668103 -2.071076 0.804752 H -2.334403 -2.669323 0.413752 H -0.830182 -2.255511 0.315012 Water-30water-NPT-pos-1_04044 FINAL SINGLE POINT ENERGY -76.373812808592 Magnitude (Debye) : 1.93000 O -1.668840 -2.067679 0.803397 H -2.332045 -2.687881 0.407399 H -0.829926 -2.256315 0.301602 Water-30water-NPT-pos-1_04045 FINAL SINGLE POINT ENERGY -76.373615604802 Magnitude (Debye) : 1.94859 O -1.669323 -2.064461 0.801051 H -2.323951 -2.701726 0.405144 H -0.836178 -2.254608 0.292628 Water-30water-NPT-pos-1_04046 FINAL SINGLE POINT ENERGY -76.374423367565 Magnitude (Debye) : 1.95772 O -1.669669 -2.061563 0.797675 H -2.309605 -2.709222 0.407752 H -0.848223 -2.250060 0.288200 Water-30water-NPT-pos-1_04047 FINAL SINGLE POINT ENERGY -76.375468769848 Magnitude (Debye) : 1.95802 O -1.669998 -2.058947 0.793416 H -2.290944 -2.711030 0.414577 H -0.862836 -2.242865 0.286923 Water-30water-NPT-pos-1_04048 FINAL SINGLE POINT ENERGY -76.375861268344 Magnitude (Debye) : 1.95227 O -1.670407 -2.056400 0.788575 H -2.271998 -2.710101 0.423725 H -0.874977 -2.233614 0.286234 Water-30water-NPT-pos-1_04049 FINAL SINGLE POINT ENERGY -76.375723812882 Magnitude (Debye) : 1.94469 O -1.670911 -2.053605 0.783509 H -2.257756 -2.710857 0.432617 H -0.879572 -2.222976 0.283392 Water-30water-NPT-pos-1_04050 FINAL SINGLE POINT ENERGY -76.375809485138 Magnitude (Debye) : 1.93859 O -1.671425 -2.050298 0.778462 H -2.252000 -2.717078 0.439138 H -0.874146 -2.211261 0.277020 Water-30water-NPT-pos-1_04051 FINAL SINGLE POINT ENERGY -76.375940786516 Magnitude (Debye) : 1.93393 O -1.671809 -2.046454 0.773439 H -2.255049 -2.729338 0.442820 H -0.860435 -2.198271 0.268047 Water-30water-NPT-pos-1_04052 FINAL SINGLE POINT ENERGY -76.375280020840 Magnitude (Debye) : 1.92767 O -1.671960 -2.042304 0.768242 H -2.263541 -2.744418 0.444871 H -0.843388 -2.183623 0.259080 Water-30water-NPT-pos-1_04053 FINAL SINGLE POINT ENERGY -76.373976264580 Magnitude (Debye) : 1.91641 O -1.671842 -2.038183 0.762627 H -2.272487 -2.757339 0.447047 H -0.828614 -2.167188 0.252900 Water-30water-NPT-pos-1_04054 FINAL SINGLE POINT ENERGY -76.373147163708 Magnitude (Debye) : 1.89838 O -1.671483 -2.034355 0.756441 H -2.277570 -2.763875 0.450552 H -0.820285 -2.149265 0.251313 Water-30water-NPT-pos-1_04055 FINAL SINGLE POINT ENERGY -76.373527618722 Magnitude (Debye) : 1.87386 O -1.670962 -2.030928 0.749679 H -2.276405 -2.761984 0.455594 H -0.820036 -2.130548 0.254638 Water-30water-NPT-pos-1_04056 FINAL SINGLE POINT ENERGY -76.374646532700 Magnitude (Debye) : 1.84497 O -1.670400 -2.027829 0.742497 H -2.269004 -2.752341 0.461346 H -0.826512 -2.111967 0.261591 Water-30water-NPT-pos-1_04057 FINAL SINGLE POINT ENERGY -76.375299920992 Magnitude (Debye) : 1.81588 O -1.669943 -2.024805 0.735197 H -2.257799 -2.738374 0.466066 H -0.835488 -2.094503 0.269476 Water-30water-NPT-pos-1_04058 FINAL SINGLE POINT ENERGY -76.375035520844 Magnitude (Debye) : 1.79261 O -1.669714 -2.021475 0.728160 H -2.247049 -2.725582 0.467403 H -0.841072 -2.078979 0.274909 Water-30water-NPT-pos-1_04059 FINAL SINGLE POINT ENERGY -76.374737391778 Magnitude (Debye) : 1.78101 O -1.669752 -2.017471 0.721713 H -2.241052 -2.719472 0.463124 H -0.838486 -2.065916 0.275302 Water-30water-NPT-pos-1_04060 FINAL SINGLE POINT ENERGY -76.374887180024 Magnitude (Debye) : 1.78337 O -1.669993 -2.012639 0.715970 H -2.241430 -2.722369 0.452203 H -0.827154 -2.055543 0.270377 Water-30water-NPT-pos-1_04061 FINAL SINGLE POINT ENERGY -76.374604243833 Magnitude (Debye) : 1.79696 O -1.670328 -2.007140 0.710784 H -2.245813 -2.731728 0.435441 H -0.811197 -2.047938 0.262284 Water-30water-NPT-pos-1_04062 FINAL SINGLE POINT ENERGY -76.373494621208 Magnitude (Debye) : 1.81656 O -1.670668 -2.001331 0.705864 H -2.249498 -2.741913 0.414950 H -0.796802 -2.043094 0.254185 Water-30water-NPT-pos-1_04063 FINAL SINGLE POINT ENERGY -76.372572318862 Magnitude (Debye) : 1.83745 O -1.670968 -1.995574 0.700927 H -2.248154 -2.747339 0.393119 H -0.789184 -2.040883 0.248759 Water-30water-NPT-pos-1_04064 FINAL SINGLE POINT ENERGY -76.372939262454 Magnitude (Debye) : 1.85660 O -1.671231 -1.990108 0.695796 H -2.239459 -2.744479 0.371834 H -0.790843 -2.041007 0.247412 Water-30water-NPT-pos-1_04065 FINAL SINGLE POINT ENERGY -76.374455518871 Magnitude (Debye) : 1.87262 O -1.671521 -1.985010 0.690437 H -2.223600 -2.732626 0.352052 H -0.800910 -2.043034 0.250031 Water-30water-NPT-pos-1_04066 FINAL SINGLE POINT ENERGY -76.375813174803 Magnitude (Debye) : 1.88601 O -1.671955 -1.980172 0.684985 H -2.203244 -2.714039 0.333540 H -0.815150 -2.046485 0.255029 Water-30water-NPT-pos-1_04067 FINAL SINGLE POINT ENERGY -76.376007804963 Magnitude (Debye) : 1.89945 O -1.672667 -1.975318 0.679712 H -2.183051 -2.693573 0.314767 H -0.826930 -2.050941 0.259839 Water-30water-NPT-pos-1_04068 FINAL SINGLE POINT ENERGY -76.375641571151 Magnitude (Debye) : 1.91661 O -1.673726 -1.970102 0.674930 H -2.168296 -2.677086 0.293381 H -0.829898 -2.056071 0.262163 Water-30water-NPT-pos-1_04069 FINAL SINGLE POINT ENERGY -76.375735403874 Magnitude (Debye) : 1.93882 O -1.675059 -1.964316 0.670792 H -2.162428 -2.668278 0.267693 H -0.821665 -2.061501 0.261611 Water-30water-NPT-pos-1_04070 FINAL SINGLE POINT ENERGY -76.375718136943 Magnitude (Debye) : 1.96270 O -1.676482 -1.958073 0.667154 H -2.165125 -2.666005 0.238360 H -0.805364 -2.066657 0.260240 Water-30water-NPT-pos-1_04071 FINAL SINGLE POINT ENERGY -76.374724716811 Magnitude (Debye) : 1.98198 O -1.677799 -1.951749 0.663651 H -2.172948 -2.665102 0.208398 H -0.787378 -2.070841 0.261282 Water-30water-NPT-pos-1_04072 FINAL SINGLE POINT ENERGY -76.373421701971 Magnitude (Debye) : 1.99116 O -1.678884 -1.945762 0.659896 H -2.181721 -2.659713 0.181541 H -0.773845 -2.073459 0.267471 Water-30water-NPT-pos-1_04073 FINAL SINGLE POINT ENERGY -76.373138637173 Magnitude (Debye) : 1.98725 O -1.679703 -1.940396 0.655640 H -2.188374 -2.645887 0.160644 H -0.768432 -2.074206 0.280157 Water-30water-NPT-pos-1_04074 FINAL SINGLE POINT ENERGY -76.374221678741 Magnitude (Debye) : 1.96983 O -1.680326 -1.935733 0.650831 H -2.191694 -2.622554 0.146844 H -0.771461 -2.073175 0.299130 Water-30water-NPT-pos-1_04075 FINAL SINGLE POINT ENERGY -76.375629799219 Magnitude (Debye) : 1.94097 O -1.680911 -1.931638 0.645630 H -2.192521 -2.591635 0.139209 H -0.779760 -2.070924 0.322790 Water-30water-NPT-pos-1_04076 FINAL SINGLE POINT ENERGY -76.376075202992 Magnitude (Debye) : 1.90552 O -1.681667 -1.927775 0.640387 H -2.193667 -2.557674 0.134729 H -0.787345 -2.068468 0.348624 Water-30water-NPT-pos-1_04077 FINAL SINGLE POINT ENERGY -76.375681806739 Magnitude (Debye) : 1.87041 O -1.682749 -1.923705 0.635546 H -2.199148 -2.526571 0.128980 H -0.787683 -2.067061 0.374143 Water-30water-NPT-pos-1_04078 FINAL SINGLE POINT ENERGY -76.375547327403 Magnitude (Debye) : 1.84159 O -1.684156 -1.919078 0.631448 H -2.212098 -2.502976 0.118099 H -0.777525 -2.067698 0.398021 Water-30water-NPT-pos-1_04079 FINAL SINGLE POINT ENERGY -76.375422582875 Magnitude (Debye) : 1.82058 O -1.685733 -1.913836 0.628148 H -2.232123 -2.487516 0.101355 H -0.759465 -2.070684 0.420408 Water-30water-NPT-pos-1_04080 FINAL SINGLE POINT ENERGY -76.374220774386 Magnitude (Debye) : 1.80478 O -1.687304 -1.908213 0.625426 H -2.254889 -2.476767 0.081674 H -0.740330 -2.075676 0.442111 Water-30water-NPT-pos-1_04081 FINAL SINGLE POINT ENERGY -76.372327284960 Magnitude (Debye) : 1.79086 O -1.688773 -1.902540 0.622978 H -2.274560 -2.466020 0.063503 H -0.727283 -2.082073 0.463669 Water-30water-NPT-pos-1_04082 FINAL SINGLE POINT ENERGY -76.371271694643 Magnitude (Debye) : 1.77706 O -1.690138 -1.897069 0.620583 H -2.286485 -2.451787 0.050454 H -0.725017 -2.089374 0.485034 Water-30water-NPT-pos-1_04083 FINAL SINGLE POINT ENERGY -76.371850567878 Magnitude (Debye) : 1.76335 O -1.691475 -1.891897 0.618175 H -2.288543 -2.432795 0.044125 H -0.734636 -2.097399 0.505677 Water-30water-NPT-pos-1_04084 FINAL SINGLE POINT ENERGY -76.373275773519 Magnitude (Debye) : 1.75122 O -1.692924 -1.886942 0.615850 H -2.281556 -2.410125 0.043726 H -0.753424 -2.106457 0.524826 Water-30water-NPT-pos-1_04085 FINAL SINGLE POINT ENERGY -76.374041329387 Magnitude (Debye) : 1.74407 O -1.694650 -1.881942 0.613860 H -2.269244 -2.387039 0.046021 H -0.775305 -2.117460 0.541722 Water-30water-NPT-pos-1_04086 FINAL SINGLE POINT ENERGY -76.373895089275 Magnitude (Debye) : 1.74697 O -1.696773 -1.876513 0.612555 H -2.257383 -2.368216 0.045932 H -0.792720 -2.131756 0.555876 Water-30water-NPT-pos-1_04087 FINAL SINGLE POINT ENERGY -76.374168773117 Magnitude (Debye) : 1.76400 O -1.699288 -1.870329 0.612238 H -2.251306 -2.357752 0.038728 H -0.800373 -2.150368 0.567238 Water-30water-NPT-pos-1_04088 FINAL SINGLE POINT ENERGY -76.375048937155 Magnitude (Debye) : 1.79430 O -1.702060 -1.863355 0.612953 H -2.252462 -2.356415 0.023359 H -0.798676 -2.172923 0.576095 Water-30water-NPT-pos-1_04089 FINAL SINGLE POINT ENERGY -76.375054864640 Magnitude (Debye) : 1.83184 O -1.704918 -1.855916 0.614428 H -2.257599 -2.360907 0.003606 H -0.793252 -2.197350 0.582828 Water-30water-NPT-pos-1_04090 FINAL SINGLE POINT ENERGY -76.373929854844 Magnitude (Debye) : 1.86926 O -1.707720 -1.848507 0.616250 H -2.261624 -2.366128 -0.014523 H -0.791110 -2.220725 0.587787 Water-30water-NPT-pos-1_04091 FINAL SINGLE POINT ENERGY -76.373104974434 Magnitude (Debye) : 1.90102 O -1.710385 -1.841569 0.618058 H -2.260668 -2.367753 -0.025970 H -0.797318 -2.240379 0.591339 Water-30water-NPT-pos-1_04092 FINAL SINGLE POINT ENERGY -76.373681549655 Magnitude (Debye) : 1.92399 O -1.712900 -1.835365 0.619647 H -2.253362 -2.363456 -0.028179 H -0.813581 -2.254638 0.593948 Water-30water-NPT-pos-1_04093 FINAL SINGLE POINT ENERGY -76.375156032076 Magnitude (Debye) : 1.93724 O -1.715323 -1.829924 0.620989 H -2.240986 -2.353235 -0.021515 H -0.837958 -2.263244 0.596173 Water-30water-NPT-pos-1_04094 FINAL SINGLE POINT ENERGY -76.375956884177 Magnitude (Debye) : 1.94242 O -1.717768 -1.825030 0.622245 H -2.227249 -2.339400 -0.009276 H -0.865163 -2.267552 0.598593 Water-30water-NPT-pos-1_04095 FINAL SINGLE POINT ENERGY -76.375443888986 Magnitude (Debye) : 1.94394 O -1.720366 -1.820266 0.623724 H -2.217586 -2.326099 0.002907 H -0.887834 -2.270232 0.601714 Water-30water-NPT-pos-1_04096 FINAL SINGLE POINT ENERGY -76.374993247698 Magnitude (Debye) : 1.94703 O -1.723196 -1.815201 0.625759 H -2.217221 -2.317623 0.009256 H -0.899488 -2.273976 0.605886 Water-30water-NPT-pos-1_04097 FINAL SINGLE POINT ENERGY -76.375534659104 Magnitude (Debye) : 1.95349 O -1.726239 -1.809694 0.628473 H -2.228137 -2.315591 0.007481 H -0.898272 -2.279513 0.611226 Water-30water-NPT-pos-1_04098 FINAL SINGLE POINT ENERGY -76.375714872318 Magnitude (Debye) : 1.95975 O -1.729404 -1.804021 0.631675 H -2.247608 -2.317567 0.000564 H -0.888085 -2.284814 0.617570 Water-30water-NPT-pos-1_04099 FINAL SINGLE POINT ENERGY -76.374638828467 Magnitude (Debye) : 1.95996 O -1.732587 -1.798684 0.635003 H -2.270141 -2.318942 -0.005625 H -0.875788 -2.286446 0.624506 Water-30water-NPT-pos-1_04100 FINAL SINGLE POINT ENERGY -76.373436263324 Magnitude (Debye) : 1.94988 O -1.735722 -1.794118 0.638141 H -2.290454 -2.315701 -0.005844 H -0.867589 -2.281509 0.631504 Water-30water-NPT-pos-1_04101 FINAL SINGLE POINT ENERGY -76.373486483020 Magnitude (Debye) : 1.92810 O -1.738802 -1.790530 0.640931 H -2.305179 -2.305864 0.002666 H -0.867012 -2.268720 0.638041 Water-30water-NPT-pos-1_04102 FINAL SINGLE POINT ENERGY -76.374749906749 Magnitude (Debye) : 1.89578 O -1.741873 -1.787862 0.643398 H -2.313468 -2.289836 0.019718 H -0.874212 -2.248708 0.643678 Water-30water-NPT-pos-1_04103 FINAL SINGLE POINT ENERGY -76.375746024579 Magnitude (Debye) : 1.85666 O -1.745028 -1.785795 0.645748 H -2.317189 -2.270352 0.042202 H -0.885920 -2.223892 0.648068 Water-30water-NPT-pos-1_04104 FINAL SINGLE POINT ENERGY -76.375341882149 Magnitude (Debye) : 1.81737 O -1.748369 -1.783812 0.648335 H -2.320708 -2.252035 0.064594 H -0.896120 -2.197947 0.650916 Water-30water-NPT-pos-1_04105 FINAL SINGLE POINT ENERGY -76.374466702173 Magnitude (Debye) : 1.78603 O -1.751974 -1.781374 0.651553 H -2.329270 -2.239934 0.080820 H -0.898320 -2.174543 0.651903 Water-30water-NPT-pos-1_04106 FINAL SINGLE POINT ENERGY -76.374433279507 Magnitude (Debye) : 1.76811 O -1.755866 -1.778195 0.655621 H -2.345512 -2.236822 0.087708 H -0.889429 -2.155566 0.650575 Water-30water-NPT-pos-1_04107 FINAL SINGLE POINT ENERGY -76.374339383507 Magnitude (Debye) : 1.76312 O -1.760022 -1.774403 0.660447 H -2.366845 -2.241400 0.087206 H -0.872261 -2.140289 0.646386 Water-30water-NPT-pos-1_04108 FINAL SINGLE POINT ENERGY -76.373072483913 Magnitude (Debye) : 1.76654 O -1.764383 -1.770392 0.665718 H -2.387081 -2.249623 0.084583 H -0.853769 -2.126405 0.638925 Water-30water-NPT-pos-1_04109 FINAL SINGLE POINT ENERGY -76.371582773242 Magnitude (Debye) : 1.77387 O -1.768870 -1.766561 0.671107 H -2.400196 -2.257376 0.084977 H -0.841088 -2.111667 0.628151 Water-30water-NPT-pos-1_04110 FINAL SINGLE POINT ENERGY -76.371443718903 Magnitude (Debye) : 1.78252 O -1.773409 -1.763153 0.676397 H -2.402695 -2.262097 0.091438 H -0.838798 -2.094801 0.614411 Water-30water-NPT-pos-1_04111 FINAL SINGLE POINT ENERGY -76.372945983889 Magnitude (Debye) : 1.79162 O -1.777953 -1.760211 0.681518 H -2.394316 -2.263299 0.104418 H -0.847878 -2.075681 0.598307 Water-30water-NPT-pos-1_04112 FINAL SINGLE POINT ENERGY -76.374749102174 Magnitude (Debye) : 1.80187 O -1.782488 -1.757576 0.686567 H -2.378035 -2.262689 0.121787 H -0.865518 -2.055198 0.580447 Water-30water-NPT-pos-1_04113 FINAL SINGLE POINT ENERGY -76.375391489645 Magnitude (Debye) : 1.81596 O -1.787040 -1.754921 0.691797 H -2.359516 -2.263970 0.139229 H -0.885602 -2.034958 0.561165 Water-30water-NPT-pos-1_04114 FINAL SINGLE POINT ENERGY -76.375268374495 Magnitude (Debye) : 1.83777 O -1.791677 -1.751868 0.697534 H -2.345246 -2.271660 0.151756 H -0.900599 -2.016652 0.540388 Water-30water-NPT-pos-1_04115 FINAL SINGLE POINT ENERGY -76.375694913050 Magnitude (Debye) : 1.86898 O -1.796489 -1.748216 0.703958 H -2.339113 -2.288364 0.156725 H -0.905296 -2.001062 0.517971 Water-30water-NPT-pos-1_04116 FINAL SINGLE POINT ENERGY -76.376106064759 Magnitude (Debye) : 1.90599 O -1.801514 -1.744132 0.710916 H -2.340049 -2.312405 0.156078 H -0.900200 -1.987369 0.494477 Water-30water-NPT-pos-1_04117 FINAL SINGLE POINT ENERGY -76.375216278519 Magnitude (Debye) : 1.94132 O -1.806676 -1.740066 0.717978 H -2.343572 -2.338707 0.154982 H -0.890993 -1.973597 0.471575 Water-30water-NPT-pos-1_04118 FINAL SINGLE POINT ENERGY -76.373606689749 Magnitude (Debye) : 1.96796 O -1.811822 -1.736498 0.724670 H -2.345123 -2.361785 0.158635 H -0.884714 -1.957753 0.451529 Water-30water-NPT-pos-1_04119 FINAL SINGLE POINT ENERGY -76.372911728232 Magnitude (Debye) : 1.98165 O -1.816803 -1.733749 0.730660 H -2.342027 -2.377913 0.170274 H -0.886463 -1.938593 0.436328 Water-30water-NPT-pos-1_04120 FINAL SINGLE POINT ENERGY -76.373812488027 Magnitude (Debye) : 1.98093 O -1.821535 -1.731915 0.735825 H -2.333952 -2.385975 0.190644 H -0.897948 -1.915807 0.427061 Water-30water-NPT-pos-1_04121 FINAL SINGLE POINT ENERGY -76.375328257979 Magnitude (Debye) : 1.96689 O -1.826024 -1.730860 0.740275 H -2.322810 -2.387718 0.218024 H -0.917160 -1.889872 0.423541 Water-30water-NPT-pos-1_04122 FINAL SINGLE POINT ENERGY -76.375904874495 Magnitude (Debye) : 1.94361 O -1.830373 -1.730233 0.744342 H -2.312405 -2.387671 0.248562 H -0.938661 -1.861776 0.424193 Water-30water-NPT-pos-1_04123 FINAL SINGLE POINT ENERGY -76.375496514158 Magnitude (Debye) : 1.91778 O -1.834766 -1.729574 0.748494 H -2.307340 -2.392061 0.277411 H -0.955042 -1.832619 0.426388 Water-30water-NPT-pos-1_04124 FINAL SINGLE POINT ENERGY -76.375559553305 Magnitude (Debye) : 1.89585 O -1.839401 -1.728531 0.753108 H -2.310622 -2.405784 0.301053 H -0.960365 -1.803166 0.427605 Water-30water-NPT-pos-1_04125 FINAL SINGLE POINT ENERGY -76.376039837639 Magnitude (Debye) : 1.87976 O -1.844381 -1.727092 0.758240 H -2.321226 -2.428865 0.319429 H -0.954205 -1.773737 0.426989 Water-30water-NPT-pos-1_04126 FINAL SINGLE POINT ENERGY -76.375371494725 Magnitude (Debye) : 1.86665 O -1.849657 -1.725555 0.763631 H -2.334405 -2.456326 0.335408 H -0.942235 -1.744659 0.425752 Water-30water-NPT-pos-1_04127 FINAL SINGLE POINT ENERGY -76.373563522175 Magnitude (Debye) : 1.85270 O -1.855086 -1.724293 0.768932 H -2.344490 -2.481590 0.352318 H -0.932514 -1.716705 0.425978 Water-30water-NPT-pos-1_04128 FINAL SINGLE POINT ENERGY -76.372282553059 Magnitude (Debye) : 1.83604 O -1.860528 -1.723554 0.773902 H -2.347260 -2.499655 0.372233 H -0.931480 -1.691001 0.429267 Water-30water-NPT-pos-1_04129 FINAL SINGLE POINT ENERGY -76.372672121932 Magnitude (Debye) : 1.81707 O -1.865915 -1.723391 0.778471 H -2.340879 -2.508515 0.395562 H -0.941977 -1.668631 0.436063 Water-30water-NPT-pos-1_04130 FINAL SINGLE POINT ENERGY -76.374089942556 Magnitude (Debye) : 1.79793 O -1.871275 -1.723666 0.782748 H -2.326039 -2.509578 0.421165 H -0.962705 -1.650230 0.445498 Water-30water-NPT-pos-1_04131 FINAL SINGLE POINT ENERGY -76.374860254632 Magnitude (Debye) : 1.78271 O -1.876743 -1.724071 0.787004 H -2.305740 -2.507689 0.446603 H -0.988356 -1.635670 0.455460 Water-30water-NPT-pos-1_04132 FINAL SINGLE POINT ENERGY -76.374483522014 Magnitude (Debye) : 1.77745 O -1.882546 -1.724202 0.791610 H -2.284413 -2.510178 0.468729 H -1.010876 -1.624030 0.463009 Water-30water-NPT-pos-1_04133 FINAL SINGLE POINT ENERGY -76.374484516342 Magnitude (Debye) : 1.78760 O -1.888911 -1.723727 0.796877 H -2.265814 -2.523668 0.485051 H -1.022985 -1.614053 0.465533 Water-30water-NPT-pos-1_04134 FINAL SINGLE POINT ENERGY -76.375352238743 Magnitude (Debye) : 1.81344 O -1.895912 -1.722621 0.802850 H -2.250645 -2.549443 0.495370 H -1.022937 -1.605054 0.462407 Water-30water-NPT-pos-1_04135 FINAL SINGLE POINT ENERGY -76.375401659227 Magnitude (Debye) : 1.84904 O -1.903387 -1.721216 0.809262 H -2.236527 -2.582108 0.501910 H -1.015847 -1.597396 0.455534 Water-30water-NPT-pos-1_04136 FINAL SINGLE POINT ENERGY -76.374076337532 Magnitude (Debye) : 1.88644 O -1.911021 -1.719995 0.815710 H -2.220392 -2.613298 0.507770 H -1.009880 -1.591999 0.448047 Water-30water-NPT-pos-1_04137 FINAL SINGLE POINT ENERGY -76.372872640884 Magnitude (Debye) : 1.91954 O -1.918506 -1.719371 0.821850 H -2.200463 -2.635953 0.515469 H -1.011761 -1.589524 0.442658 Water-30water-NPT-pos-1_04138 FINAL SINGLE POINT ENERGY -76.373150518827 Magnitude (Debye) : 1.94479 O -1.925637 -1.719585 0.827488 H -2.176765 -2.646359 0.526395 H -1.024569 -1.589887 0.440792 Water-30water-NPT-pos-1_04139 FINAL SINGLE POINT ENERGY -76.374586413110 Magnitude (Debye) : 1.96082 O -1.932368 -1.720681 0.832602 H -2.150881 -2.644667 0.540744 H -1.047218 -1.592095 0.442312 Water-30water-NPT-pos-1_04140 FINAL SINGLE POINT ENERGY -76.375554722629 Magnitude (Debye) : 1.96860 O -1.938823 -1.722504 0.837345 H -2.125492 -2.634958 0.557557 H -1.074732 -1.594289 0.445507 Water-30water-NPT-pos-1_04141 FINAL SINGLE POINT ENERGY -76.375119716573 Magnitude (Debye) : 1.97188 O -1.945266 -1.724723 0.842017 H -2.103773 -2.624745 0.574911 H -1.099584 -1.594034 0.447454 Water-30water-NPT-pos-1_04142 FINAL SINGLE POINT ENERGY -76.374506145910 Magnitude (Debye) : 1.97565 O -1.951956 -1.726935 0.846937 H -2.088469 -2.622681 0.590604 H -1.114984 -1.589035 0.445269 Water-30water-NPT-pos-1_04143 FINAL SINGLE POINT ENERGY -76.374969769970 Magnitude (Debye) : 1.98194 O -1.958931 -1.728897 0.852240 H -2.080855 -2.633821 0.603418 H -1.119232 -1.578161 0.438060 Water-30water-NPT-pos-1_04144 FINAL SINGLE POINT ENERGY -76.375375923448 Magnitude (Debye) : 1.98744 O -1.965949 -1.730720 0.857772 H -2.080367 -2.655885 0.613931 H -1.117002 -1.562043 0.427719 Water-30water-NPT-pos-1_04145 FINAL SINGLE POINT ENERGY -76.374536349564 Magnitude (Debye) : 1.98623 O -1.972645 -1.732780 0.863215 H -2.085293 -2.681015 0.623867 H -1.115934 -1.542656 0.417556 Water-30water-NPT-pos-1_04146 FINAL SINGLE POINT ENERGY -76.373310730290 Magnitude (Debye) : 1.97401 O -1.978729 -1.735462 0.868283 H -2.093694 -2.700765 0.634799 H -1.122465 -1.522378 0.410405 Water-30water-NPT-pos-1_04147 FINAL SINGLE POINT ENERGY -76.373179018569 Magnitude (Debye) : 1.94959 O -1.984091 -1.738995 0.872835 H -2.103935 -2.709527 0.647439 H -1.139738 -1.503194 0.407589 Water-30water-NPT-pos-1_04148 FINAL SINGLE POINT ENERGY -76.374367553239 Magnitude (Debye) : 1.91445 O -1.988811 -1.743401 0.876906 H -2.114898 -2.705715 0.661524 H -1.167162 -1.486168 0.408617 Water-30water-NPT-pos-1_04149 FINAL SINGLE POINT ENERGY -76.375613076019 Magnitude (Debye) : 1.87254 O -1.993144 -1.748507 0.880705 H -2.126099 -2.691980 0.675886 H -1.200742 -1.471115 0.411198 Water-30water-NPT-pos-1_04150 FINAL SINGLE POINT ENERGY -76.375594685692 Magnitude (Debye) : 1.83046 O -1.997455 -1.753969 0.884580 H -2.137768 -2.674998 0.688584 H -1.234221 -1.456589 0.411658 Water-30water-NPT-pos-1_04151 FINAL SINGLE POINT ENERGY -76.374770013170 Magnitude (Debye) : 1.79657 O -2.002071 -1.759322 0.888921 H -2.150717 -2.663869 0.697287 H -1.261638 -1.440650 0.406248 Water-30water-NPT-pos-1_04152 FINAL SINGLE POINT ENERGY -76.374538595403 Magnitude (Debye) : 1.77725 O -2.007106 -1.764163 0.893966 H -2.165628 -2.665766 0.700111 H -1.280745 -1.422488 0.393253 Water-30water-NPT-pos-1_04153 FINAL SINGLE POINT ENERGY -76.374573905365 Magnitude (Debye) : 1.77321 O -2.012428 -1.768391 0.899661 H -2.182030 -2.680775 0.696623 H -1.294324 -1.403636 0.374176 Water-30water-NPT-pos-1_04154 FINAL SINGLE POINT ENERGY -76.373640132897 Magnitude (Debye) : 1.78041 O -2.017807 -1.772251 0.905710 H -2.198115 -2.701753 0.687983 H -1.307864 -1.387314 0.352694 Water-30water-NPT-pos-1_04155 FINAL SINGLE POINT ENERGY -76.372212605414 Magnitude (Debye) : 1.79410 O -2.023060 -1.776119 0.911756 H -2.211716 -2.719460 0.676109 H -1.326252 -1.376715 0.332609 Water-30water-NPT-pos-1_04156 FINAL SINGLE POINT ENERGY -76.371810929211 Magnitude (Debye) : 1.81103 O -2.028101 -1.780292 0.917523 H -2.221318 -2.727082 0.662827 H -1.351991 -1.373730 0.316473 Water-30water-NPT-pos-1_04157 FINAL SINGLE POINT ENERGY -76.373072453250 Magnitude (Debye) : 1.82946 O -2.032944 -1.784928 0.922885 H -2.226486 -2.721906 0.649426 H -1.384852 -1.378402 0.304992 Water-30water-NPT-pos-1_04158 FINAL SINGLE POINT ENERGY -76.374999185048 Magnitude (Debye) : 1.84898 O -2.037687 -1.790027 0.927896 H -2.227956 -2.705563 0.636394 H -1.422175 -1.388826 0.296868 Water-30water-NPT-pos-1_04159 FINAL SINGLE POINT ENERGY -76.376001820116 Magnitude (Debye) : 1.87087 O -2.042472 -1.795441 0.932782 H -2.227558 -2.683782 0.623200 H -1.459637 -1.401473 0.289043 Water-30water-NPT-pos-1_04160 FINAL SINGLE POINT ENERGY -76.375765297284 Magnitude (Debye) : 1.89783 O -2.047419 -1.800884 0.937876 H -2.227854 -2.665157 0.608329 H -1.492762 -1.412219 0.277858 Water-30water-NPT-pos-1_04161 FINAL SINGLE POINT ENERGY -76.375502403883 Magnitude (Debye) : 1.93143 O -2.052546 -1.806058 0.943411 H -2.231220 -2.657592 0.590203 H -1.519033 -1.418051 0.261326 Water-30water-NPT-pos-1_04162 FINAL SINGLE POINT ENERGY -76.375554502843 Magnitude (Debye) : 1.96882 O -2.057759 -1.810869 0.949285 H -2.238647 -2.663347 0.569000 H -1.539141 -1.418394 0.241044 Water-30water-NPT-pos-1_04163 FINAL SINGLE POINT ENERGY -76.374871739402 Magnitude (Debye) : 2.00296 O -2.062918 -1.815526 0.955035 H -2.249363 -2.677682 0.547594 H -1.556043 -1.414831 0.221654 Water-30water-NPT-pos-1_04164 FINAL SINGLE POINT ENERGY -76.373424508346 Magnitude (Debye) : 2.02638 O -2.067922 -1.820377 0.960066 H -2.261650 -2.692794 0.530234 H -1.572895 -1.409672 0.208417 Water-30water-NPT-pos-1_04165 FINAL SINGLE POINT ENERGY -76.372548248639 Magnitude (Debye) : 2.03415 O -2.072730 -1.825711 0.963923 H -2.273849 -2.702241 0.520534 H -1.591616 -1.404701 0.205047 Water-30water-NPT-pos-1_04166 FINAL SINGLE POINT ENERGY -76.373153595546 Magnitude (Debye) : 2.02439 O -2.077370 -1.831674 0.966427 H -2.284902 -2.702942 0.520336 H -1.612419 -1.400528 0.212629 Water-30water-NPT-pos-1_04167 FINAL SINGLE POINT ENERGY -76.374693246565 Magnitude (Debye) : 1.99807 O -2.081933 -1.838268 0.967717 H -2.294558 -2.695564 0.529331 H -1.633888 -1.396327 0.229334 Water-30water-NPT-pos-1_04168 FINAL SINGLE POINT ENERGY -76.375737340320 Magnitude (Debye) : 1.95912 O -2.086540 -1.845351 0.968229 H -2.303465 -2.684421 0.545041 H -1.653355 -1.389914 0.250804 Water-30water-NPT-pos-1_04169 FINAL SINGLE POINT ENERGY -76.375699481526 Magnitude (Debye) : 1.91433 O -2.091300 -1.852645 0.968576 H -2.313065 -2.676708 0.563217 H -1.667800 -1.378479 0.271614 Water-30water-NPT-pos-1_04170 FINAL SINGLE POINT ENERGY -76.375512811079 Magnitude (Debye) : 1.87101 O -2.096244 -1.859786 0.969295 H -2.324939 -2.679855 0.579244 H -1.675394 -1.360315 0.287948 Water-30water-NPT-pos-1_04171 FINAL SINGLE POINT ENERGY -76.375587585858 Magnitude (Debye) : 1.83304 O -2.101324 -1.866512 0.970558 H -2.339477 -2.696846 0.590451 H -1.676779 -1.336652 0.299786 Water-30water-NPT-pos-1_04172 FINAL SINGLE POINT ENERGY -76.374763427894 Magnitude (Debye) : 1.79955 O -2.106476 -1.872819 0.972136 H -2.354985 -2.723509 0.597320 H -1.674731 -1.311672 0.310312 Water-30water-NPT-pos-1_04173 FINAL SINGLE POINT ENERGY -76.372677225063 Magnitude (Debye) : 1.76795 O -2.111674 -1.878906 0.973640 H -2.368456 -2.751357 0.602148 H -1.672508 -1.290556 0.323307 Water-30water-NPT-pos-1_04174 FINAL SINGLE POINT ENERGY -76.370696702438 Magnitude (Debye) : 1.73697 O -2.116931 -1.884996 0.974788 H -2.377087 -2.772477 0.607030 H -1.672410 -1.277390 0.341056 Water-30water-NPT-pos-1_04175 FINAL SINGLE POINT ENERGY -76.370116980028 Magnitude (Debye) : 1.70732 O -2.122287 -1.891242 0.975508 H -2.379217 -2.782317 0.612895 H -1.675114 -1.274004 0.363591 Water-30water-NPT-pos-1_04176 FINAL SINGLE POINT ENERGY -76.370802754227 Magnitude (Debye) : 1.68134 O -2.127818 -1.897707 0.975954 H -2.374601 -2.780451 0.619323 H -1.679545 -1.279554 0.388721 Water-30water-NPT-pos-1_04177 FINAL SINGLE POINT ENERGY -76.371511719573 Magnitude (Debye) : 1.66312 O -2.133622 -1.904358 0.976470 H -2.364380 -2.770612 0.624582 H -1.683057 -1.290709 0.412557 Water-30water-NPT-pos-1_04178 FINAL SINGLE POINT ENERGY -76.371557428318 Magnitude (Debye) : 1.65844 O -2.139789 -1.911019 0.977499 H -2.350770 -2.760127 0.625813 H -1.682216 -1.302805 0.430743 Water-30water-NPT-pos-1_04179 FINAL SINGLE POINT ENERGY -76.371826435297 Magnitude (Debye) : 1.67255 O -2.146352 -1.917375 0.979411 H -2.336187 -2.757516 0.619838 H -1.674440 -1.312270 0.440500 Water-30water-NPT-pos-1_04180 FINAL SINGLE POINT ENERGY -76.373011843907 Magnitude (Debye) : 1.70585 O -2.153254 -1.923133 0.982271 H -2.321879 -2.767484 0.605041 H -1.659727 -1.318964 0.442340 Water-30water-NPT-pos-1_04181 FINAL SINGLE POINT ENERGY -76.373913182925 Magnitude (Debye) : 1.75259 O -2.160367 -1.928271 0.985752 H -2.307338 -2.787141 0.583082 H -1.640763 -1.326038 0.439724 Water-30water-NPT-pos-1_04182 FINAL SINGLE POINT ENERGY -76.373595366057 Magnitude (Debye) : 1.80453 O -2.167530 -1.933034 0.989301 H -2.291341 -2.808300 0.558292 H -1.621318 -1.337528 0.437050 Water-30water-NPT-pos-1_04183 FINAL SINGLE POINT ENERGY -76.372953451390 Magnitude (Debye) : 1.85463 O -2.174568 -1.937744 0.992381 H -2.273240 -2.822819 0.535482 H -1.604494 -1.356114 0.437841 Water-30water-NPT-pos-1_04184 FINAL SINGLE POINT ENERGY -76.373249700120 Magnitude (Debye) : 1.89827 O -2.181341 -1.942659 0.994637 H -2.253414 -2.825844 0.518300 H -1.591752 -1.382159 0.443896 Water-30water-NPT-pos-1_04185 FINAL SINGLE POINT ENERGY -76.374515316606 Magnitude (Debye) : 1.93304 O -2.187792 -1.947936 0.995952 H -2.233085 -2.816682 0.508507 H -1.582557 -1.413652 0.455111 Water-30water-NPT-pos-1_04186 FINAL SINGLE POINT ENERGY -76.375534978768 Magnitude (Debye) : 1.95880 O -2.193965 -1.953601 0.996454 H -2.213966 -2.798809 0.505675 H -1.574473 -1.446674 0.469740 Water-30water-NPT-pos-1_04187 FINAL SINGLE POINT ENERGY -76.375274687517 Magnitude (Debye) : 1.97787 O -2.199986 -1.959505 0.996469 H -2.197838 -2.779460 0.507094 H -1.563918 -1.476457 0.485224 Water-30water-NPT-pos-1_04188 FINAL SINGLE POINT ENERGY -76.374328729782 Magnitude (Debye) : 1.99385 O -2.205971 -1.965312 0.996384 H -2.186130 -2.767930 0.508452 H -1.547910 -1.499131 0.499698 Water-30water-NPT-pos-1_04189 FINAL SINGLE POINT ENERGY -76.374156594586 Magnitude (Debye) : 2.00842 O -2.211914 -1.970663 0.996412 H -2.179658 -2.771333 0.506120 H -1.526127 -1.513397 0.513355 Water-30water-NPT-pos-1_04190 FINAL SINGLE POINT ENERGY -76.374573406467 Magnitude (Debye) : 2.01892 O -2.217626 -1.975449 0.996415 H -2.178767 -2.789833 0.500016 H -1.501480 -1.520785 0.528372 Water-30water-NPT-pos-1_04191 FINAL SINGLE POINT ENERGY -76.374350951543 Magnitude (Debye) : 2.01995 O -2.222819 -1.979897 0.995996 H -2.183537 -2.816652 0.493708 H -1.478538 -1.524350 0.547393 Water-30water-NPT-pos-1_04192 FINAL SINGLE POINT ENERGY -76.373625479268 Magnitude (Debye) : 2.00707 O -2.227248 -1.984359 0.994763 H -2.193717 -2.842846 0.491626 H -1.461339 -1.527089 0.572046 Water-30water-NPT-pos-1_04193 FINAL SINGLE POINT ENERGY -76.373514775331 Magnitude (Debye) : 1.97864 O -2.230812 -1.989123 0.992517 H -2.208613 -2.861489 0.496711 H -1.451946 -1.530968 0.602349 Water-30water-NPT-pos-1_04194 FINAL SINGLE POINT ENERGY -76.374413864956 Magnitude (Debye) : 1.93585 O -2.233606 -1.994340 0.989306 H -2.227157 -2.869379 0.509627 H -1.449855 -1.536536 0.636804 Water-30water-NPT-pos-1_04195 FINAL SINGLE POINT ENERGY -76.375476397581 Magnitude (Debye) : 1.88238 O -2.235904 -2.000002 0.985392 H -2.248085 -2.867411 0.528770 H -1.452078 -1.542931 0.672869 Water-30water-NPT-pos-1_04196 FINAL SINGLE POINT ENERGY -76.375527230494 Magnitude (Debye) : 1.82444 O -2.238090 -2.005911 0.981186 H -2.270192 -2.860490 0.550520 H -1.454013 -1.548386 0.707731 Water-30water-NPT-pos-1_04197 FINAL SINGLE POINT ENERGY -76.374481648610 Magnitude (Debye) : 1.77013 O -2.240509 -2.011673 0.977135 H -2.292555 -2.856507 0.570009 H -1.451417 -1.551365 0.739251 Water-30water-NPT-pos-1_04198 FINAL SINGLE POINT ENERGY -76.373425536332 Magnitude (Debye) : 1.72660 O -2.243320 -2.016819 0.973568 H -2.314544 -2.862920 0.582995 H -1.442751 -1.551977 0.766558 Water-30water-NPT-pos-1_04199 FINAL SINGLE POINT ENERGY -76.372688055665 Magnitude (Debye) : 1.69697 O -2.246470 -2.021101 0.970559 H -2.335352 -2.881594 0.588248 H -1.429961 -1.552425 0.789820 Water-30water-NPT-pos-1_04200 FINAL SINGLE POINT ENERGY -76.371486523931 Magnitude (Debye) : 1.68041 O -2.249812 -2.024656 0.967943 H -2.353544 -2.907152 0.588001 H -1.416935 -1.555987 0.809502 Water-30water-NPT-pos-1_04201 FINAL SINGLE POINT ENERGY -76.369933072500 Magnitude (Debye) : 1.67470 O -2.253224 -2.027840 0.965475 H -2.367331 -2.931054 0.585897 H -1.407225 -1.565508 0.825847 Water-30water-NPT-pos-1_04202 FINAL SINGLE POINT ENERGY -76.369220542539 Magnitude (Debye) : 1.67810 O -2.256666 -2.030994 0.962976 H -2.375268 -2.946340 0.584909 H -1.402553 -1.582407 0.838766 Water-30water-NPT-pos-1_04203 FINAL SINGLE POINT ENERGY -76.370070686601 Magnitude (Debye) : 1.68963 O -2.260195 -2.034337 0.960375 H -2.376748 -2.949779 0.586495 H -1.402283 -1.606397 0.847963 Water-30water-NPT-pos-1_04204 FINAL SINGLE POINT ENERGY -76.371962672244 Magnitude (Debye) : 1.70918 O -2.263950 -2.037928 0.957709 H -2.372165 -2.942268 0.590458 H -1.403641 -1.635721 0.853109 Water-30water-NPT-pos-1_04205 FINAL SINGLE POINT ENERGY -76.373729213995 Magnitude (Debye) : 1.73767 O -2.268092 -2.041636 0.955102 H -2.362855 -2.928664 0.595040 H -1.402743 -1.667839 0.854033 Water-30water-NPT-pos-1_04206 FINAL SINGLE POINT ENERGY -76.374730384252 Magnitude (Debye) : 1.77658 O -2.272700 -2.045121 0.952732 H -2.350798 -2.916867 0.597299 H -1.396471 -1.700454 0.850911 Water-30water-NPT-pos-1_04207 FINAL SINGLE POINT ENERGY -76.375395913054 Magnitude (Debye) : 1.82567 O -2.277686 -2.047976 0.950744 H -2.338015 -2.914830 0.594300 H -1.384386 -1.732336 0.844386 Water-30water-NPT-pos-1_04208 FINAL SINGLE POINT ENERGY -76.375954712655 Magnitude (Debye) : 1.88134 O -2.282799 -2.050026 0.949133 H -2.325972 -2.925669 0.585081 H -1.369191 -1.763361 0.835514 Water-30water-NPT-pos-1_04209 FINAL SINGLE POINT ENERGY -76.375639981216 Magnitude (Debye) : 1.93706 O -2.287706 -2.051518 0.947696 H -2.315573 -2.945321 0.571631 H -1.355275 -1.793813 0.825529 Water-30water-NPT-pos-1_04210 FINAL SINGLE POINT ENERGY -76.374277970126 Magnitude (Debye) : 1.98587 O -2.292097 -2.052958 0.946130 H -2.307607 -2.965787 0.557618 H -1.346635 -1.823642 0.815584 Water-30water-NPT-pos-1_04211 FINAL SINGLE POINT ENERGY -76.372893534965 Magnitude (Debye) : 2.02248 O -2.295760 -2.054838 0.944166 H -2.302974 -2.979895 0.546417 H -1.345386 -1.852164 0.806549 Water-30water-NPT-pos-1_04212 FINAL SINGLE POINT ENERGY -76.372449298541 Magnitude (Debye) : 2.04404 O -2.298647 -2.057484 0.941652 H -2.302596 -2.983734 0.540020 H -1.351133 -1.878118 0.798900 Water-30water-NPT-pos-1_04213 FINAL SINGLE POINT ENERGY -76.372962594632 Magnitude (Debye) : 2.05010 O -2.300879 -2.061021 0.938569 H -2.307273 -2.977136 0.538754 H -1.361050 -1.899931 0.792683 Water-30water-NPT-pos-1_04214 FINAL SINGLE POINT ENERGY -76.373750847458 Magnitude (Debye) : 2.04248 O -2.302700 -2.065355 0.935027 H -2.317583 -2.963465 0.541281 H -1.370734 -1.916094 0.787598 Water-30water-NPT-pos-1_04215 FINAL SINGLE POINT ENERGY -76.374258887880 Magnitude (Debye) : 2.02510 O -2.304366 -2.070178 0.931229 H -2.333834 -2.949032 0.544818 H -1.375971 -1.925605 0.783231 Water-30water-NPT-pos-1_04216 FINAL SINGLE POINT ENERGY -76.374677810110 Magnitude (Debye) : 2.00264 O -2.306006 -2.075042 0.927413 H -2.356045 -2.941326 0.545915 H -1.374897 -1.928399 0.779346 Water-30water-NPT-pos-1_04217 FINAL SINGLE POINT ENERGY -76.375355538341 Magnitude (Debye) : 1.97830 O -2.307561 -2.079586 0.923731 H -2.383780 -2.945310 0.542122 H -1.369051 -1.925531 0.776019 Water-30water-NPT-pos-1_04218 FINAL SINGLE POINT ENERGY -76.375732486946 Magnitude (Debye) : 1.95245 O -2.308870 -2.083768 0.920167 H -2.415740 -2.959876 0.533612 H -1.362343 -1.918953 0.773466 Water-30water-NPT-pos-1_04219 FINAL SINGLE POINT ENERGY -76.375074526843 Magnitude (Debye) : 1.92389 O -2.309811 -2.087855 0.916565 H -2.449514 -2.978501 0.522944 H -1.358862 -1.910972 0.771764 Water-30water-NPT-pos-1_04220 FINAL SINGLE POINT ENERGY -76.373818855753 Magnitude (Debye) : 1.89203 O -2.310394 -2.092195 0.912749 H -2.481980 -2.993431 0.513252 H -1.361081 -1.903669 0.770678 Water-30water-NPT-pos-1_04221 FINAL SINGLE POINT ENERGY -76.373034726159 Magnitude (Debye) : 1.85787 O -2.310768 -2.097036 0.908626 H -2.510134 -2.999129 0.506726 H -1.369083 -1.898500 0.769653 Water-30water-NPT-pos-1_04222 FINAL SINGLE POINT ENERGY -76.373239749481 Magnitude (Debye) : 1.82375 O -2.311187 -2.102463 0.904216 H -2.531822 -2.993596 0.504031 H -1.380609 -1.896126 0.767884 Water-30water-NPT-pos-1_04223 FINAL SINGLE POINT ENERGY -76.374031881409 Magnitude (Debye) : 1.79330 O -2.311940 -2.108378 0.899652 H -2.546184 -2.978546 0.504196 H -1.391851 -1.896497 0.764482 Water-30water-NPT-pos-1_04224 FINAL SINGLE POINT ENERGY -76.374544793309 Magnitude (Debye) : 1.77149 O -2.313229 -2.114484 0.895159 H -2.553907 -2.959271 0.504639 H -1.399002 -1.899205 0.758710 Water-30water-NPT-pos-1_04225 FINAL SINGLE POINT ENERGY -76.374451357824 Magnitude (Debye) : 1.76367 O -2.315065 -2.120305 0.891017 H -2.557057 -2.943747 0.501530 H -1.400113 -1.904002 0.750249 Water-30water-NPT-pos-1_04226 FINAL SINGLE POINT ENERGY -76.374462788082 Magnitude (Debye) : 1.77299 O -2.317264 -2.125359 0.887466 H -2.558039 -2.939575 0.491167 H -1.396068 -1.911144 0.739321 Water-30water-NPT-pos-1_04227 FINAL SINGLE POINT ENERGY -76.374954190617 Magnitude (Debye) : 1.79828 O -2.319596 -2.129465 0.884564 H -2.557872 -2.949112 0.472307 H -1.389881 -1.921271 0.726574 Water-30water-NPT-pos-1_04228 FINAL SINGLE POINT ENERGY -76.375057030100 Magnitude (Debye) : 1.83479 O -2.321919 -2.132891 0.882125 H -2.555518 -2.967539 0.447331 H -1.384984 -1.934942 0.712842 Water-30water-NPT-pos-1_04229 FINAL SINGLE POINT ENERGY -76.374387170296 Magnitude (Debye) : 1.87657 O -2.324190 -2.136142 0.879823 H -2.549137 -2.986509 0.420691 H -1.383764 -1.952207 0.698950 Water-30water-NPT-pos-1_04230 FINAL SINGLE POINT ENERGY -76.373682780236 Magnitude (Debye) : 1.91825 O -2.326421 -2.139688 0.877350 H -2.537644 -2.998823 0.396617 H -1.386864 -1.972422 0.685589 Water-30water-NPT-pos-1_04231 FINAL SINGLE POINT ENERGY -76.373689213196 Magnitude (Debye) : 1.95595 O -2.328653 -2.143827 0.874504 H -2.521326 -3.000641 0.377847 H -1.393145 -1.994330 0.673257 Water-30water-NPT-pos-1_04232 FINAL SINGLE POINT ENERGY -76.374286849804 Magnitude (Debye) : 1.98757 O -2.330938 -2.148656 0.871216 H -2.501773 -2.991833 0.365176 H -1.400201 -2.016291 0.662285 Water-30water-NPT-pos-1_04233 FINAL SINGLE POINT ENERGY -76.374671698417 Magnitude (Debye) : 2.01280 O -2.333295 -2.154058 0.867555 H -2.481553 -2.975794 0.357296 H -1.405327 -2.036583 0.652966 Water-30water-NPT-pos-1_04234 FINAL SINGLE POINT ENERGY -76.374189975388 Magnitude (Debye) : 2.03272 O -2.335664 -2.159716 0.863703 H -2.463736 -2.958876 0.350885 H -1.406697 -2.053694 0.645753 Water-30water-NPT-pos-1_04235 FINAL SINGLE POINT ENERGY -76.373273437884 Magnitude (Debye) : 2.04877 O -2.337901 -2.165224 0.859899 H -2.451180 -2.948574 0.341539 H -1.404167 -2.066553 0.641371 Water-30water-NPT-pos-1_04236 FINAL SINGLE POINT ENERGY -76.372948816195 Magnitude (Debye) : 2.06097 O -2.339825 -2.170311 0.856291 H -2.445671 -2.949783 0.326112 H -1.399221 -2.074643 0.640680 Water-30water-NPT-pos-1_04237 FINAL SINGLE POINT ENERGY -76.373139168392 Magnitude (Debye) : 2.06705 O -2.341298 -2.175040 0.852809 H -2.447418 -2.961461 0.305098 H -1.394128 -2.077979 0.644375 Water-30water-NPT-pos-1_04238 FINAL SINGLE POINT ENERGY -76.373073037239 Magnitude (Debye) : 2.06357 O -2.342259 -2.179752 0.849194 H -2.455272 -2.977519 0.282343 H -1.390889 -2.076984 0.652718 Water-30water-NPT-pos-1_04239 FINAL SINGLE POINT ENERGY -76.372808056006 Magnitude (Debye) : 2.04789 O -2.342739 -2.184826 0.845168 H -2.467372 -2.990803 0.262510 H -1.390472 -2.072316 0.665433 Water-30water-NPT-pos-1_04240 FINAL SINGLE POINT ENERGY -76.373014634806 Magnitude (Debye) : 2.01936 O -2.342856 -2.190508 0.840567 H -2.481735 -2.996173 0.248941 H -1.392577 -2.064706 0.681777 Water-30water-NPT-pos-1_04241 FINAL SINGLE POINT ENERGY -76.374013158589 Magnitude (Debye) : 1.97939 O -2.342779 -2.196855 0.835386 H -2.496638 -2.991605 0.242798 H -1.395917 -2.054870 0.700708 Water-30water-NPT-pos-1_04242 FINAL SINGLE POINT ENERGY -76.375306262814 Magnitude (Debye) : 1.93127 O -2.342669 -2.203726 0.829779 H -2.510877 -2.978336 0.242852 H -1.398921 -2.043505 0.721102 Water-30water-NPT-pos-1_04243 FINAL SINGLE POINT ENERGY -76.375937782440 Magnitude (Debye) : 1.88008 O -2.342610 -2.210784 0.824043 H -2.523978 -2.960693 0.245516 H -1.400602 -2.031373 0.741916 Water-30water-NPT-pos-1_04244 FINAL SINGLE POINT ENERGY -76.375504678695 Magnitude (Debye) : 1.83191 O -2.342580 -2.217559 0.818581 H -2.536217 -2.945208 0.245421 H -1.401091 -2.019382 0.762237 Water-30water-NPT-pos-1_04245 FINAL SINGLE POINT ENERGY -76.374728666194 Magnitude (Debye) : 1.79207 O -2.342497 -2.223611 0.813786 H -2.548107 -2.937972 0.237385 H -1.401458 -2.008582 0.781203 Water-30water-NPT-pos-1_04246 FINAL SINGLE POINT ENERGY -76.374208780986 Magnitude (Debye) : 1.76344 O -2.342322 -2.228773 0.809844 H -2.559275 -2.940791 0.219479 H -1.402945 -1.999991 0.797941 Water-30water-NPT-pos-1_04247 FINAL SINGLE POINT ENERGY -76.373442420751 Magnitude (Debye) : 1.74655 O -2.342137 -2.233239 0.806646 H -2.567845 -2.949838 0.194391 H -1.406162 -1.994349 0.811598 Water-30water-NPT-pos-1_04248 FINAL SINGLE POINT ENERGY -76.372254799529 Magnitude (Debye) : 1.74051 O -2.342120 -2.237383 0.803905 H -2.571242 -2.958573 0.167392 H -1.410729 -1.991939 0.821472 Water-30water-NPT-pos-1_04249 FINAL SINGLE POINT ENERGY -76.371425826543 Magnitude (Debye) : 1.74373 O -2.342452 -2.241545 0.801344 H -2.567491 -2.961399 0.143381 H -1.415463 -1.992569 0.827138 Water-30water-NPT-pos-1_04250 FINAL SINGLE POINT ENERGY -76.371751330461 Magnitude (Debye) : 1.75476 O -2.343253 -2.245920 0.798788 H -2.555910 -2.955408 0.125283 H -1.418966 -1.995714 0.828496 Water-30water-NPT-pos-1_04251 FINAL SINGLE POINT ENERGY -76.373156972177 Magnitude (Debye) : 1.77290 O -2.344528 -2.250520 0.796202 H -2.537193 -2.940684 0.113533 H -1.420318 -2.000733 0.825737 Water-30water-NPT-pos-1_04252 FINAL SINGLE POINT ENERGY -76.374714780737 Magnitude (Debye) : 1.79818 O -2.346151 -2.255186 0.793701 H -2.513237 -2.920141 0.105925 H -1.419546 -2.007035 0.819316 Water-30water-NPT-pos-1_04253 FINAL SINGLE POINT ENERGY -76.375558992561 Magnitude (Debye) : 1.83052 O -2.347908 -2.259627 0.791538 H -2.486713 -2.898876 0.097881 H -1.417587 -2.014103 0.809923 Water-30water-NPT-pos-1_04254 FINAL SINGLE POINT ENERGY -76.375816009955 Magnitude (Debye) : 1.86887 O -2.349572 -2.263549 0.790003 H -2.460338 -2.882338 0.084029 H -1.415760 -2.021409 0.798463 Water-30water-NPT-pos-1_04255 FINAL SINGLE POINT ENERGY -76.376001223280 Magnitude (Debye) : 1.91063 O -2.350985 -2.266840 0.789227 H -2.436091 -2.873315 0.061464 H -1.415089 -2.028305 0.785963 Water-30water-NPT-pos-1_04256 FINAL SINGLE POINT ENERGY -76.375794140836 Magnitude (Debye) : 1.95163 O -2.352074 -2.269664 0.789019 H -2.415064 -2.870146 0.032265 H -1.415879 -2.034004 0.773458 Water-30water-NPT-pos-1_04257 FINAL SINGLE POINT ENERGY -76.374823736841 Magnitude (Debye) : 1.98695 O -2.352816 -2.272352 0.788952 H -2.397976 -2.868318 0.002262 H -1.417724 -2.037654 0.761880 Water-30water-NPT-pos-1_04258 FINAL SINGLE POINT ENERGY -76.373656555859 Magnitude (Debye) : 2.01225 O -2.353197 -2.275213 0.788585 H -2.385565 -2.863451 -0.022379 H -1.419854 -2.038473 0.752016 Water-30water-NPT-pos-1_04259 FINAL SINGLE POINT ENERGY -76.373193700166 Magnitude (Debye) : 2.02476 O -2.353191 -2.278423 0.787617 H -2.378566 -2.853056 -0.037588 H -1.421620 -2.035885 0.744488 Water-30water-NPT-pos-1_04260 FINAL SINGLE POINT ENERGY -76.373734337444 Magnitude (Debye) : 2.02352 O -2.352751 -2.281998 0.785951 H -2.377535 -2.836949 -0.042328 H -1.422866 -2.029628 0.739741 Water-30water-NPT-pos-1_04261 FINAL SINGLE POINT ENERGY -76.374739710351 Magnitude (Debye) : 2.00936 O -2.351813 -2.285799 0.783708 H -2.382726 -2.817103 -0.038827 H -1.424040 -2.019807 0.738004 Water-30water-NPT-pos-1_04262 FINAL SINGLE POINT ENERGY -76.375403936742 Magnitude (Debye) : 1.98479 O -2.350315 -2.289574 0.781220 H -2.394116 -2.797230 -0.032340 H -1.425981 -2.006866 0.739230 Water-30water-NPT-pos-1_04263 FINAL SINGLE POINT ENERGY -76.375628761556 Magnitude (Debye) : 1.95359 O -2.348229 -2.293032 0.778949 H -2.411493 -2.781686 -0.029750 H -1.429508 -1.991487 0.743028 Water-30water-NPT-pos-1_04264 FINAL SINGLE POINT ENERGY -76.375909829817 Magnitude (Debye) : 1.91946 O -2.345576 -2.295982 0.777276 H -2.434414 -2.773355 -0.036212 H -1.434984 -1.974425 0.748630 Water-30water-NPT-pos-1_04265 FINAL SINGLE POINT ENERGY -76.375996465412 Magnitude (Debye) : 1.88494 O -2.342452 -2.298451 0.776266 H -2.461838 -2.771687 -0.051568 H -1.442058 -1.956339 0.754939 Water-30water-NPT-pos-1_04266 FINAL SINGLE POINT ENERGY -76.375122168569 Magnitude (Debye) : 1.85123 O -2.339033 -2.300658 0.775665 H -2.491810 -2.773076 -0.070417 H -1.449757 -1.937686 0.760667 Water-30water-NPT-pos-1_04267 FINAL SINGLE POINT ENERGY -76.373458926335 Magnitude (Debye) : 1.81877 O -2.335533 -2.302868 0.775119 H -2.521754 -2.773192 -0.085777 H -1.456937 -1.918760 0.764537 Water-30water-NPT-pos-1_04268 FINAL SINGLE POINT ENERGY -76.372063373145 Magnitude (Debye) : 1.78793 O -2.332126 -2.305263 0.774371 H -2.549182 -2.768853 -0.092405 H -1.462898 -1.899880 0.765441 Water-30water-NPT-pos-1_04269 FINAL SINGLE POINT ENERGY -76.371716277364 Magnitude (Debye) : 1.75958 O -2.328895 -2.307894 0.773346 H -2.572289 -2.758659 -0.088188 H -1.467778 -1.881566 0.762514 Water-30water-NPT-pos-1_04270 FINAL SINGLE POINT ENERGY -76.372272003796 Magnitude (Debye) : 1.73563 O -2.325807 -2.310680 0.772165 H -2.590344 -2.743007 -0.074431 H -1.472480 -1.864556 0.755158 Water-30water-NPT-pos-1_04271 FINAL SINGLE POINT ENERGY -76.372893040091 Magnitude (Debye) : 1.71898 O -2.322740 -2.313444 0.771143 H -2.604005 -2.723971 -0.055795 H -1.478156 -1.849600 0.743066 Water-30water-NPT-pos-1_04272 FINAL SINGLE POINT ENERGY -76.373039962888 Magnitude (Debye) : 1.71293 O -2.319526 -2.315960 0.770745 H -2.615397 -2.704885 -0.039553 H -1.485547 -1.837136 0.726214 Water-30water-NPT-pos-1_04273 FINAL SINGLE POINT ENERGY -76.373238330432 Magnitude (Debye) : 1.72019 O -2.316017 -2.318059 0.771427 H -2.627356 -2.689039 -0.033020 H -1.494509 -1.827021 0.704797 Water-30water-NPT-pos-1_04274 FINAL SINGLE POINT ENERGY -76.373959133986 Magnitude (Debye) : 1.74187 O -2.312196 -2.319737 0.773368 H -2.641652 -2.677671 -0.039203 H -1.503969 -1.818497 0.679108 Water-30water-NPT-pos-1_04275 FINAL SINGLE POINT ENERGY -76.374506898142 Magnitude (Debye) : 1.77631 O -2.308202 -2.321173 0.776324 H -2.657650 -2.669161 -0.054448 H -1.512470 -1.810520 0.649466 Water-30water-NPT-pos-1_04276 FINAL SINGLE POINT ENERGY -76.374329184258 Magnitude (Debye) : 1.81868 O -2.304237 -2.322596 0.779779 H -2.673042 -2.660554 -0.071078 H -1.519128 -1.802381 0.616324 Water-30water-NPT-pos-1_04277 FINAL SINGLE POINT ENERGY -76.373918585806 Magnitude (Debye) : 1.86278 O -2.300409 -2.324132 0.783210 H -2.685570 -2.649527 -0.081741 H -1.524375 -1.794228 0.580523 Water-30water-NPT-pos-1_04278 FINAL SINGLE POINT ENERGY -76.373999762971 Magnitude (Debye) : 1.90325 O -2.296673 -2.325753 0.786230 H -2.694105 -2.635243 -0.081881 H -1.529847 -1.787065 0.543401 Water-30water-NPT-pos-1_04279 FINAL SINGLE POINT ENERGY -76.374689441282 Magnitude (Debye) : 1.93653 O -2.292869 -2.327312 0.788642 H -2.699042 -2.618377 -0.070457 H -1.537495 -1.782191 0.506638 Water-30water-NPT-pos-1_04280 FINAL SINGLE POINT ENERGY -76.375392587872 Magnitude (Debye) : 1.96098 O -2.288786 -2.328621 0.790469 H -2.702453 -2.600901 -0.049980 H -1.548566 -1.780512 0.471880 Water-30water-NPT-pos-1_04281 FINAL SINGLE POINT ENERGY -76.375446866761 Magnitude (Debye) : 1.97708 O -2.284215 -2.329507 0.791957 H -2.708013 -2.585733 -0.026032 H -1.562965 -1.782063 0.440325 Water-30water-NPT-pos-1_04282 FINAL SINGLE POINT ENERGY -76.375058239952 Magnitude (Debye) : 1.98716 O -2.279007 -2.329868 0.793479 H -2.720194 -2.575952 -0.005390 H -1.579156 -1.785865 0.412394 Water-30water-NPT-pos-1_04283 FINAL SINGLE POINT ENERGY -76.374979346260 Magnitude (Debye) : 1.99416 O -2.273155 -2.329720 0.795306 H -2.742192 -2.573512 0.007766 H -1.594601 -1.790193 0.387584 Water-30water-NPT-pos-1_04284 FINAL SINGLE POINT ENERGY -76.375051843663 Magnitude (Debye) : 1.99931 O -2.266865 -2.329206 0.797387 H -2.773661 -2.578205 0.015032 H -1.606720 -1.793255 0.364728 Water-30water-NPT-pos-1_04285 FINAL SINGLE POINT ENERGY -76.374593575067 Magnitude (Debye) : 2.00117 O -2.260483 -2.328520 0.799379 H -2.810649 -2.587950 0.022535 H -1.614078 -1.794084 0.342675 Water-30water-NPT-pos-1_04286 FINAL SINGLE POINT ENERGY -76.373717476796 Magnitude (Debye) : 1.99673 O -2.254320 -2.327794 0.800866 H -2.847710 -2.600003 0.036810 H -1.617099 -1.793115 0.321018 Water-30water-NPT-pos-1_04287 FINAL SINGLE POINT ENERGY -76.373191903537 Magnitude (Debye) : 1.98343 O -2.248536 -2.327056 0.801527 H -2.880028 -2.611946 0.061939 H -1.617773 -1.791986 0.300244 Water-30water-NPT-pos-1_04288 FINAL SINGLE POINT ENERGY -76.373580834538 Magnitude (Debye) : 1.96029 O -2.243137 -2.326251 0.801212 H -2.904581 -2.622175 0.098820 H -1.618624 -1.792712 0.281221 Water-30water-NPT-pos-1_04289 FINAL SINGLE POINT ENERGY -76.374709025173 Magnitude (Debye) : 1.92838 O -2.238014 -2.325295 0.799979 H -2.920744 -2.630123 0.145395 H -1.621658 -1.796813 0.264462 Water-30water-NPT-pos-1_04290 FINAL SINGLE POINT ENERGY -76.375706150072 Magnitude (Debye) : 1.89100 O -2.232975 -2.324115 0.798107 H -2.930650 -2.636389 0.197144 H -1.627718 -1.804763 0.249569 Water-30water-NPT-pos-1_04291 FINAL SINGLE POINT ENERGY -76.375858733307 Magnitude (Debye) : 1.85372 O -2.227770 -2.322658 0.796041 H -2.938995 -2.642645 0.248085 H -1.636319 -1.815865 0.235026 Water-30water-NPT-pos-1_04292 FINAL SINGLE POINT ENERGY -76.375489070500 Magnitude (Debye) : 1.82348 O -2.222172 -2.320918 0.794262 H -2.951288 -2.650907 0.292730 H -1.645971 -1.828542 0.218409 Water-30water-NPT-pos-1_04293 FINAL SINGLE POINT ENERGY -76.375285593097 Magnitude (Debye) : 1.80619 O -2.216129 -2.318968 0.793079 H -2.970339 -2.661991 0.328553 H -1.655034 -1.841089 0.197087 Water-30water-NPT-pos-1_04294 FINAL SINGLE POINT ENERGY -76.375072960329 Magnitude (Debye) : 1.80397 O -2.209846 -2.316965 0.792511 H -2.993791 -2.674416 0.356692 H -1.662878 -1.852689 0.169406 Water-30water-NPT-pos-1_04295 FINAL SINGLE POINT ENERGY -76.374472295221 Magnitude (Debye) : 1.81460 O -2.203636 -2.315064 0.792334 H -3.015702 -2.685143 0.380117 H -1.670597 -1.864022 0.135724 Water-30water-NPT-pos-1_04296 FINAL SINGLE POINT ENERGY -76.373840148109 Magnitude (Debye) : 1.83372 O -2.197719 -2.313330 0.792216 H -3.030151 -2.691280 0.401476 H -1.680567 -1.876897 0.098439 Water-30water-NPT-pos-1_04297 FINAL SINGLE POINT ENERGY -76.373872679388 Magnitude (Debye) : 1.85726 O -2.192146 -2.311732 0.791837 H -3.033707 -2.691243 0.422211 H -1.695204 -1.893233 0.060950 Water-30water-NPT-pos-1_04298 FINAL SINGLE POINT ENERGY -76.374697901717 Magnitude (Debye) : 1.88246 O -2.186820 -2.310176 0.790981 H -3.026394 -2.685186 0.442541 H -1.715844 -1.914161 0.026294 Water-30water-NPT-pos-1_04299 FINAL SINGLE POINT ENERGY -76.375594453456 Magnitude (Debye) : 1.90807 O -2.181522 -2.308548 0.789583 H -3.011927 -2.675016 0.461664 H -1.742218 -1.939629 -0.003835 Water-30water-NPT-pos-1_04300 FINAL SINGLE POINT ENERGY -76.375724452031 Magnitude (Debye) : 1.93454 O -2.175949 -2.306731 0.787740 H -2.997171 -2.664035 0.478113 H -1.772516 -1.968467 -0.029510 Water-30water-NPT-pos-1_04301 FINAL SINGLE POINT ENERGY -76.375250279251 Magnitude (Debye) : 1.96356 O -2.169823 -2.304647 0.785644 H -2.989825 -2.655817 0.490605 H -1.803894 -1.998785 -0.052454 Water-30water-NPT-pos-1_04302 FINAL SINGLE POINT ENERGY -76.374845450111 Magnitude (Debye) : 1.99611 O -2.163087 -2.302323 0.783452 H -2.994198 -2.652313 0.499335 H -1.833344 -2.028640 -0.075182 Water-30water-NPT-pos-1_04303 FINAL SINGLE POINT ENERGY -76.374345903638 Magnitude (Debye) : 2.03004 O -2.156029 -2.299912 0.781141 H -3.008249 -2.652639 0.506551 H -1.858631 -2.056726 -0.099456 Water-30water-NPT-pos-1_04304 FINAL SINGLE POINT ENERGY -76.373321264502 Magnitude (Debye) : 2.06003 O -2.149127 -2.297617 0.778491 H -3.025336 -2.653955 0.515504 H -1.878785 -2.082669 -0.124939 Water-30water-NPT-pos-1_04305 FINAL SINGLE POINT ENERGY -76.372171347062 Magnitude (Debye) : 2.08015 O -2.142810 -2.295589 0.775178 H -3.038407 -2.653305 0.528921 H -1.893883 -2.106788 -0.149185 Water-30water-NPT-pos-1_04306 FINAL SINGLE POINT ENERGY -76.371762352807 Magnitude (Debye) : 2.08611 O -2.137312 -2.293893 0.770909 H -3.042856 -2.648812 0.548247 H -1.904448 -2.129559 -0.168983 Water-30water-NPT-pos-1_04307 FINAL SINGLE POINT ENERGY -76.372443757905 Magnitude (Debye) : 2.07609 O -2.132646 -2.292514 0.765529 H -3.037596 -2.640051 0.573616 H -1.910957 -2.151247 -0.181985 Water-30water-NPT-pos-1_04308 FINAL SINGLE POINT ENERGY -76.373686440633 Magnitude (Debye) : 2.05095 O -2.128613 -2.291377 0.759077 H -3.025305 -2.628039 0.604074 H -1.913659 -2.171831 -0.187774 Water-30water-NPT-pos-1_04309 FINAL SINGLE POINT ENERGY -76.374614486483 Magnitude (Debye) : 2.01446 O -2.124830 -2.290358 0.751787 H -3.012009 -2.614948 0.637974 H -1.912604 -2.191107 -0.188201 Water-30water-NPT-pos-1_04310 FINAL SINGLE POINT ENERGY -76.375139220073 Magnitude (Debye) : 1.97270 O -2.120857 -2.289326 0.744020 H -3.005033 -2.603262 0.673576 H -1.907791 -2.208887 -0.186983 Water-30water-NPT-pos-1_04311 FINAL SINGLE POINT ENERGY -76.375729992146 Magnitude (Debye) : 1.93202 O -2.116420 -2.288214 0.736146 H -3.008774 -2.594252 0.709591 H -1.899454 -2.225191 -0.188453 Water-30water-NPT-pos-1_04312 FINAL SINGLE POINT ENERGY -76.376083911958 Magnitude (Debye) : 1.89614 O -2.111606 -2.287068 0.728431 H -3.021190 -2.586925 0.744954 H -1.888436 -2.240367 -0.195616 Water-30water-NPT-pos-1_04313 FINAL SINGLE POINT ENERGY -76.375566388163 Magnitude (Debye) : 1.86536 O -2.106753 -2.285999 0.720980 H -3.035154 -2.578754 0.778182 H -1.876429 -2.255011 -0.208541 Water-30water-NPT-pos-1_04314 FINAL SINGLE POINT ENERGY -76.374469520330 Magnitude (Debye) : 1.83831 O -2.102172 -2.285097 0.713742 H -3.043036 -2.567353 0.807292 H -1.865768 -2.269728 -0.224422 Water-30water-NPT-pos-1_04315 FINAL SINGLE POINT ENERGY -76.373718891055 Magnitude (Debye) : 1.81415 O -2.097978 -2.284385 0.706587 H -3.040149 -2.551535 0.830374 H -1.858831 -2.284906 -0.239271 Water-30water-NPT-pos-1_04316 FINAL SINGLE POINT ENERGY -76.373788048454 Magnitude (Debye) : 1.79359 O -2.094056 -2.283816 0.699388 H -3.026116 -2.531542 0.846238 H -1.857413 -2.300658 -0.249868 Water-30water-NPT-pos-1_04317 FINAL SINGLE POINT ENERGY -76.374204697958 Magnitude (Debye) : 1.77878 O -2.090081 -2.283295 0.692082 H -3.005107 -2.508836 0.854872 H -1.862324 -2.316905 -0.255018 Water-30water-NPT-pos-1_04318 FINAL SINGLE POINT ENERGY -76.374304466086 Magnitude (Debye) : 1.77321 O -2.085577 -2.282697 0.684686 H -2.985054 -2.485604 0.857552 H -1.873287 -2.333524 -0.256002 Water-30water-NPT-pos-1_04319 FINAL SINGLE POINT ENERGY -76.374387922358 Magnitude (Debye) : 1.78095 O -2.080089 -2.281923 0.677314 H -2.974702 -2.463821 0.856301 H -1.889144 -2.350522 -0.256309 Water-30water-NPT-pos-1_04320 FINAL SINGLE POINT ENERGY -76.375058667124 Magnitude (Debye) : 1.80466 O -2.073473 -2.280948 0.670178 H -2.978321 -2.444108 0.852598 H -1.908396 -2.368102 -0.260379 Water-30water-NPT-pos-1_04321 FINAL SINGLE POINT ENERGY -76.375777700987 Magnitude (Debye) : 1.84279 O -2.066048 -2.279843 0.663492 H -2.992399 -2.425455 0.846414 H -1.929863 -2.386535 -0.271271 Water-30water-NPT-pos-1_04322 FINAL SINGLE POINT ENERGY -76.375725876202 Magnitude (Debye) : 1.88929 O -2.058397 -2.278720 0.657303 H -3.008435 -2.406244 0.836786 H -1.952969 -2.405824 -0.288482 Water-30water-NPT-pos-1_04323 FINAL SINGLE POINT ENERGY -76.375011815585 Magnitude (Debye) : 1.93661 O -2.051056 -2.277679 0.651411 H -3.018228 -2.385296 0.823054 H -1.977374 -2.425495 -0.307939 Water-30water-NPT-pos-1_04324 FINAL SINGLE POINT ENERGY -76.374345999526 Magnitude (Debye) : 1.97858 O -2.044353 -2.276790 0.645469 H -3.017044 -2.362177 0.805562 H -2.002381 -2.444748 -0.324261 Water-30water-NPT-pos-1_04325 FINAL SINGLE POINT ENERGY -76.374114569252 Magnitude (Debye) : 2.01130 O -2.038368 -2.276085 0.639135 H -3.004585 -2.336997 0.785721 H -2.026712 -2.462852 -0.333270 Water-30water-NPT-pos-1_04326 FINAL SINGLE POINT ENERGY -76.373945986009 Magnitude (Debye) : 2.03324 O -2.032939 -2.275566 0.632184 H -2.984939 -2.310066 0.765782 H -2.048644 -2.479514 -0.333457 Water-30water-NPT-pos-1_04327 FINAL SINGLE POINT ENERGY -76.373399322998 Magnitude (Debye) : 2.04531 O -2.027704 -2.275216 0.624562 H -2.965548 -2.281527 0.748411 H -2.066382 -2.495113 -0.326409 Water-30water-NPT-pos-1_04328 FINAL SINGLE POINT ENERGY -76.372858778254 Magnitude (Debye) : 2.05043 O -2.022271 -2.275017 0.616411 H -2.954201 -2.251070 0.735976 H -2.078507 -2.510793 -0.316436 Water-30water-NPT-pos-1_04329 FINAL SINGLE POINT ENERGY -76.372987114418 Magnitude (Debye) : 2.05142 O -2.016491 -2.274936 0.608029 H -2.954236 -2.218070 0.729688 H -2.084346 -2.528267 -0.309180 Water-30water-NPT-pos-1_04330 FINAL SINGLE POINT ENERGY -76.373532346299 Magnitude (Debye) : 2.04866 O -2.010607 -2.274917 0.599744 H -2.961971 -2.182268 0.729120 H -2.084050 -2.549177 -0.309086 Water-30water-NPT-pos-1_04331 FINAL SINGLE POINT ENERGY -76.373854163645 Magnitude (Debye) : 2.03972 O -2.005090 -2.274894 0.591724 H -2.969426 -2.144325 0.732520 H -2.078347 -2.574177 -0.316815 Water-30water-NPT-pos-1_04332 FINAL SINGLE POINT ENERGY -76.373832042017 Magnitude (Debye) : 2.02143 O -2.000356 -2.274832 0.583902 H -2.969066 -2.105652 0.737584 H -2.068243 -2.602444 -0.328801 Water-30water-NPT-pos-1_04333 FINAL SINGLE POINT ENERGY -76.373891767937 Magnitude (Debye) : 1.99201 O -1.996600 -2.274748 0.576065 H -2.956634 -2.067835 0.742161 H -2.054914 -2.632057 -0.339415 Water-30water-NPT-pos-1_04334 FINAL SINGLE POINT ENERGY -76.374385260296 Magnitude (Debye) : 1.95196 O -1.993737 -2.274701 0.568002 H -2.931982 -2.032008 0.744721 H -2.039692 -2.660842 -0.343730 Water-30water-NPT-pos-1_04335 FINAL SINGLE POINT ENERGY -76.375033169628 Magnitude (Debye) : 1.90408 O -1.991418 -2.274778 0.559599 H -2.899009 -1.998292 0.744604 H -2.024010 -2.687129 -0.339213 Water-30water-NPT-pos-1_04336 FINAL SINGLE POINT ENERGY -76.375237261649 Magnitude (Debye) : 1.85320 O -1.989095 -2.275090 0.550875 H -2.864817 -1.965469 0.742039 H -2.009294 -2.710284 -0.326326 Water-30water-NPT-pos-1_04337 FINAL SINGLE POINT ENERGY -76.374947520086 Magnitude (Debye) : 1.80587 O -1.986195 -2.275736 0.542008 H -2.837239 -1.931361 0.737706 H -1.996860 -2.731045 -0.308437 Water-30water-NPT-pos-1_04338 FINAL SINGLE POINT ENERGY -76.374559223691 Magnitude (Debye) : 1.76904 O -1.982388 -2.276695 0.533342 H -2.820667 -1.894418 0.731752 H -1.987846 -2.751432 -0.290976 Water-30water-NPT-pos-1_04339 FINAL SINGLE POINT ENERGY -76.374068789983 Magnitude (Debye) : 1.74759 O -1.977745 -2.277774 0.525312 H -2.813326 -1.855521 0.722974 H -1.983209 -2.773854 -0.279409 Water-30water-NPT-pos-1_04340 FINAL SINGLE POINT ENERGY -76.373393227964 Magnitude (Debye) : 1.74216 O -1.972616 -2.278707 0.518229 H -2.809206 -1.817933 0.709245 H -1.983747 -2.799379 -0.276372 Water-30water-NPT-pos-1_04341 FINAL SINGLE POINT ENERGY -76.372734786089 Magnitude (Debye) : 1.75025 O -1.967364 -2.279354 0.512107 H -2.802222 -1.785494 0.688693 H -1.990012 -2.826427 -0.280122 Water-30water-NPT-pos-1_04342 FINAL SINGLE POINT ENERGY -76.372492843309 Magnitude (Debye) : 1.76887 O -1.962215 -2.279769 0.506707 H -2.788814 -1.760887 0.660502 H -2.002113 -2.851342 -0.285971 Water-30water-NPT-pos-1_04343 FINAL SINGLE POINT ENERGY -76.373003836990 Magnitude (Debye) : 1.79565 O -1.957224 -2.280144 0.501701 H -2.768625 -1.744715 0.625075 H -2.019564 -2.870275 -0.289137 Water-30water-NPT-pos-1_04344 FINAL SINGLE POINT ENERGY -76.374087426922 Magnitude (Debye) : 1.82872 O -1.952289 -2.280730 0.496814 H -2.744279 -1.735210 0.583792 H -2.041307 -2.880808 -0.286727 Water-30water-NPT-pos-1_04345 FINAL SINGLE POINT ENERGY -76.375161890946 Magnitude (Debye) : 1.86682 O -1.947194 -2.281767 0.491903 H -2.720522 -1.728557 0.538505 H -2.065932 -2.882784 -0.278437 Water-30water-NPT-pos-1_04346 FINAL SINGLE POINT ENERGY -76.375786519013 Magnitude (Debye) : 1.90953 O -1.941731 -2.283399 0.487000 H -2.702202 -1.720270 0.490961 H -2.092018 -2.878485 -0.266522 Water-30water-NPT-pos-1_04347 FINAL SINGLE POINT ENERGY -76.375748319656 Magnitude (Debye) : 1.95651 O -1.935854 -2.285559 0.482278 H -2.691357 -1.707533 0.442566 H -2.118502 -2.872153 -0.255096 Water-30water-NPT-pos-1_04348 FINAL SINGLE POINT ENERGY -76.374911180457 Magnitude (Debye) : 2.00567 O -1.929781 -2.287944 0.477929 H -2.685636 -1.690830 0.394741 H -2.144776 -2.868551 -0.248472 Water-30water-NPT-pos-1_04349 FINAL SINGLE POINT ENERGY -76.373448078887 Magnitude (Debye) : 2.05236 O -1.923903 -2.290198 0.473979 H -2.679868 -1.673201 0.349350 H -2.170262 -2.870805 -0.248772 Water-30water-NPT-pos-1_04350 FINAL SINGLE POINT ENERGY -76.371784464302 Magnitude (Debye) : 2.09075 O -1.918644 -2.292124 0.470206 H -2.668994 -1.658091 0.308554 H -2.193765 -2.879024 -0.254516 Water-30water-NPT-pos-1_04351 FINAL SINGLE POINT ENERGY -76.370457050787 Magnitude (Debye) : 2.11577 O -1.914333 -2.293745 0.466232 H -2.649947 -1.647699 0.274311 H -2.213413 -2.890927 -0.261640 Water-30water-NPT-pos-1_04352 FINAL SINGLE POINT ENERGY -76.369970299877 Magnitude (Debye) : 2.12427 O -1.911123 -2.295236 0.461701 H -2.622262 -1.642186 0.247858 H -2.227281 -2.903597 -0.265792 Water-30water-NPT-pos-1_04353 FINAL SINGLE POINT ENERGY -76.370399675780 Magnitude (Debye) : 2.11547 O -1.908943 -2.296857 0.456411 H -2.588095 -1.639398 0.229348 H -2.234079 -2.914847 -0.264021 Water-30water-NPT-pos-1_04354 FINAL SINGLE POINT ENERGY -76.371386123013 Magnitude (Debye) : 2.09102 O -1.907509 -2.298906 0.450369 H -2.551811 -1.635039 0.217690 H -2.233542 -2.923849 -0.255458 Water-30water-NPT-pos-1_04355 FINAL SINGLE POINT ENERGY -76.372751953757 Magnitude (Debye) : 2.05488 O -1.906417 -2.301649 0.443790 H -2.518606 -1.623899 0.210878 H -2.226597 -2.931300 -0.241412 Water-30water-NPT-pos-1_04356 FINAL SINGLE POINT ENERGY -76.374382095886 Magnitude (Debye) : 2.01240 O -1.905311 -2.305144 0.437004 H -2.491891 -1.602704 0.207020 H -2.215311 -2.939306 -0.225142 Water-30water-NPT-pos-1_04357 FINAL SINGLE POINT ENERGY -76.375600693708 Magnitude (Debye) : 1.96851 O -1.904044 -2.309103 0.430347 H -2.471217 -1.573039 0.205380 H -2.202491 -2.950741 -0.211076 Water-30water-NPT-pos-1_04358 FINAL SINGLE POINT ENERGY -76.375818151167 Magnitude (Debye) : 1.92610 O -1.902675 -2.312992 0.424054 H -2.453146 -1.541093 0.206278 H -2.190790 -2.967733 -0.203138 Water-30water-NPT-pos-1_04359 FINAL SINGLE POINT ENERGY -76.375275917401 Magnitude (Debye) : 1.88601 O -1.901351 -2.316366 0.418197 H -2.434049 -1.514294 0.210086 H -2.181676 -2.989732 -0.202794 Water-30water-NPT-pos-1_04360 FINAL SINGLE POINT ENERGY -76.374493590679 Magnitude (Debye) : 1.84842 O -1.900202 -2.319098 0.412690 H -2.412023 -1.498080 0.216540 H -2.175116 -3.012915 -0.208507 Water-30water-NPT-pos-1_04361 FINAL SINGLE POINT ENERGY -76.373826098231 Magnitude (Debye) : 1.81453 O -1.899260 -2.321385 0.407392 H -2.387395 -1.494243 0.224622 H -2.170221 -3.031811 -0.217135 Water-30water-NPT-pos-1_04362 FINAL SINGLE POINT ENERGY -76.373366571816 Magnitude (Debye) : 1.78671 O -1.898417 -2.323627 0.402221 H -2.362561 -1.500437 0.232704 H -2.166095 -3.041651 -0.225815 Water-30water-NPT-pos-1_04363 FINAL SINGLE POINT ENERGY -76.373115613963 Magnitude (Debye) : 1.76798 O -1.897435 -2.326310 0.397206 H -2.341466 -1.510618 0.238807 H -2.162329 -3.039967 -0.233086 Water-30water-NPT-pos-1_04364 FINAL SINGLE POINT ENERGY -76.373397690949 Magnitude (Debye) : 1.76176 O -1.896028 -2.329847 0.392495 H -2.328305 -1.517265 0.241138 H -2.159181 -3.027211 -0.239359 Water-30water-NPT-pos-1_04365 FINAL SINGLE POINT ENERGY -76.374350040382 Magnitude (Debye) : 1.77158 O -1.894001 -2.334303 0.388303 H -2.325318 -1.515766 0.238867 H -2.157604 -3.006670 -0.247010 Water-30water-NPT-pos-1_04366 FINAL SINGLE POINT ENERGY -76.375181955657 Magnitude (Debye) : 1.79901 O -1.891353 -2.339255 0.384848 H -2.331242 -1.507790 0.232609 H -2.159049 -2.983451 -0.259863 Water-30water-NPT-pos-1_04367 FINAL SINGLE POINT ENERGY -76.375420086476 Magnitude (Debye) : 1.84111 O -1.888263 -2.344027 0.382260 H -2.342261 -1.499670 0.224062 H -2.164754 -2.962200 -0.281396 Water-30water-NPT-pos-1_04368 FINAL SINGLE POINT ENERGY -76.375305927254 Magnitude (Debye) : 1.89127 O -1.885008 -2.348139 0.380460 H -2.354277 -1.497917 0.215248 H -2.174665 -2.944506 -0.312069 Water-30water-NPT-pos-1_04369 FINAL SINGLE POINT ENERGY -76.374879563922 Magnitude (Debye) : 1.94238 O -1.881890 -2.351504 0.379117 H -2.364454 -1.506200 0.207967 H -2.186968 -2.928489 -0.348185 Water-30water-NPT-pos-1_04370 FINAL SINGLE POINT ENERGY -76.374074774012 Magnitude (Debye) : 1.98852 O -1.879151 -2.354346 0.377785 H -2.371792 -1.524444 0.203564 H -2.198794 -2.911031 -0.383663 Water-30water-NPT-pos-1_04371 FINAL SINGLE POINT ENERGY -76.373046941572 Magnitude (Debye) : 2.02561 O -1.876887 -2.357024 0.376077 H -2.377240 -1.549011 0.202808 H -2.207348 -2.890071 -0.412778 Water-30water-NPT-pos-1_04372 FINAL SINGLE POINT ENERGY -76.372149629956 Magnitude (Debye) : 2.05166 O -1.875027 -2.359925 0.373772 H -2.383457 -1.573644 0.205931 H -2.210637 -2.865518 -0.431940 Water-30water-NPT-pos-1_04373 FINAL SINGLE POINT ENERGY -76.371910195783 Magnitude (Debye) : 2.06681 O -1.873392 -2.363340 0.370844 H -2.393743 -1.591671 0.212963 H -2.207784 -2.839155 -0.440435 Water-30water-NPT-pos-1_04374 FINAL SINGLE POINT ENERGY -76.372425959161 Magnitude (Debye) : 2.07245 O -1.871818 -2.367286 0.367434 H -2.409979 -1.599384 0.224334 H -2.199164 -2.814207 -0.440680 Water-30water-NPT-pos-1_04375 FINAL SINGLE POINT ENERGY -76.372881312860 Magnitude (Debye) : 2.06994 O -1.870271 -2.371408 0.363822 H -2.430972 -1.598288 0.241086 H -2.186357 -2.794708 -0.437973 Water-30water-NPT-pos-1_04376 FINAL SINGLE POINT ENERGY -76.372899851328 Magnitude (Debye) : 2.05976 O -1.868838 -2.375126 0.360372 H -2.453005 -1.593867 0.264237 H -2.171646 -2.784441 -0.439034 Water-30water-NPT-pos-1_04377 FINAL SINGLE POINT ENERGY -76.373175077542 Magnitude (Debye) : 2.04137 O -1.867666 -2.377937 0.357381 H -2.471950 -1.592327 0.293949 H -2.156829 -2.785286 -0.448716 Water-30water-NPT-pos-1_04378 FINAL SINGLE POINT ENERGY -76.373955371175 Magnitude (Debye) : 2.01355 O -1.866915 -2.379653 0.354883 H -2.484983 -1.598107 0.329272 H -2.142136 -2.795864 -0.466671 Water-30water-NPT-pos-1_04379 FINAL SINGLE POINT ENERGY -76.374561908185 Magnitude (Debye) : 1.97568 O -1.866684 -2.380425 0.352648 H -2.491364 -1.612829 0.368420 H -2.126522 -2.811971 -0.487553 Water-30water-NPT-pos-1_04380 FINAL SINGLE POINT ENERGY -76.374553475150 Magnitude (Debye) : 1.92897 O -1.866915 -2.380631 0.350368 H -2.492666 -1.635092 0.409307 H -2.108964 -2.828517 -0.504522 Water-30water-NPT-pos-1_04381 FINAL SINGLE POINT ENERGY -76.374140360662 Magnitude (Debye) : 1.87657 O -1.867359 -2.380739 0.347825 H -2.492564 -1.660938 0.450148 H -2.089323 -2.841313 -0.512481 Water-30water-NPT-pos-1_04382 FINAL SINGLE POINT ENERGY -76.373897285523 Magnitude (Debye) : 1.82300 O -1.867647 -2.381166 0.344967 H -2.495758 -1.685397 0.489821 H -2.068458 -2.848010 -0.509563 Water-30water-NPT-pos-1_04383 FINAL SINGLE POINT ENERGY -76.374003240603 Magnitude (Debye) : 1.77386 O -1.867449 -2.382104 0.341943 H -2.505736 -1.705133 0.527622 H -2.048013 -2.848457 -0.497552 Water-30water-NPT-pos-1_04384 FINAL SINGLE POINT ENERGY -76.373701176764 Magnitude (Debye) : 1.73555 O -1.866626 -2.383382 0.339150 H -2.522663 -1.720566 0.562492 H -2.030145 -2.844754 -0.481785 Water-30water-NPT-pos-1_04385 FINAL SINGLE POINT ENERGY -76.372554974122 Magnitude (Debye) : 1.71319 O -1.865240 -2.384546 0.337189 H -2.543472 -1.735258 0.592560 H -2.017143 -2.840666 -0.469997 Water-30water-NPT-pos-1_04386 FINAL SINGLE POINT ENERGY -76.371706415735 Magnitude (Debye) : 1.70815 O -1.863457 -2.385137 0.336618 H -2.564020 -1.753302 0.615637 H -2.010785 -2.839710 -0.468939 Water-30water-NPT-pos-1_04387 FINAL SINGLE POINT ENERGY -76.372006261635 Magnitude (Debye) : 1.71896 O -1.861452 -2.384983 0.337608 H -2.581201 -1.777239 0.630125 H -2.011643 -2.842503 -0.479805 Water-30water-NPT-pos-1_04388 FINAL SINGLE POINT ENERGY -76.372729835914 Magnitude (Debye) : 1.74362 O -1.859346 -2.384272 0.339841 H -2.594024 -1.807322 0.635631 H -2.018948 -2.846178 -0.497189 Water-30water-NPT-pos-1_04389 FINAL SINGLE POINT ENERGY -76.373184088594 Magnitude (Debye) : 1.77956 O -1.857150 -2.383399 0.342734 H -2.603911 -1.841643 0.633191 H -2.031107 -2.846657 -0.512984 Water-30water-NPT-pos-1_04390 FINAL SINGLE POINT ENERGY -76.373568053935 Magnitude (Debye) : 1.82327 O -1.854760 -2.382770 0.345730 H -2.614332 -1.876812 0.625071 H -2.046268 -2.841056 -0.520655 Water-30water-NPT-pos-1_04391 FINAL SINGLE POINT ENERGY -76.374393964695 Magnitude (Debye) : 1.87128 O -1.852031 -2.382670 0.348457 H -2.629377 -1.909261 0.614044 H -2.062667 -2.828680 -0.517224 Water-30water-NPT-pos-1_04392 FINAL SINGLE POINT ENERGY -76.375468055213 Magnitude (Debye) : 1.92113 O -1.848925 -2.383151 0.350830 H -2.651191 -1.936924 0.602345 H -2.078874 -2.811073 -0.503737 Water-30water-NPT-pos-1_04393 FINAL SINGLE POINT ENERGY -76.375639729758 Magnitude (Debye) : 1.97082 O -1.845620 -2.384008 0.353071 H -2.678013 -1.960061 0.591056 H -2.094055 -2.791673 -0.485022 Water-30water-NPT-pos-1_04394 FINAL SINGLE POINT ENERGY -76.374335460583 Magnitude (Debye) : 2.01786 O -1.842450 -2.384878 0.355607 H -2.704877 -1.980435 0.580467 H -2.108106 -2.774975 -0.468449 Water-30water-NPT-pos-1_04395 FINAL SINGLE POINT ENERGY -76.372615802499 Magnitude (Debye) : 2.05918 O -1.839773 -2.385431 0.358833 H -2.726271 -1.999826 0.570846 H -2.121160 -2.764917 -0.460823 Water-30water-NPT-pos-1_04396 FINAL SINGLE POINT ENERGY -76.371602431661 Magnitude (Debye) : 2.09143 O -1.837891 -2.385537 0.362831 H -2.738400 -2.019133 0.562860 H -2.132457 -2.763019 -0.464368 Water-30water-NPT-pos-1_04397 FINAL SINGLE POINT ENERGY -76.371146296419 Magnitude (Debye) : 2.11129 O -1.837013 -2.385306 0.367288 H -2.740240 -2.038167 0.557592 H -2.139801 -2.767905 -0.475436 Water-30water-NPT-pos-1_04398 FINAL SINGLE POINT ENERGY -76.370777673325 Magnitude (Debye) : 2.11632 O -1.837181 -2.384991 0.371683 H -2.733814 -2.055755 0.556385 H -2.140488 -2.776650 -0.487346 Water-30water-NPT-pos-1_04399 FINAL SINGLE POINT ENERGY -76.370669753191 Magnitude (Debye) : 2.10587 O -1.838217 -2.384872 0.375531 H -2.723835 -2.070031 0.560623 H -2.132630 -2.786400 -0.494035 Water-30water-NPT-pos-1_04400 FINAL SINGLE POINT ENERGY -76.371415601097 Magnitude (Debye) : 2.08119 O -1.839781 -2.385171 0.378530 H -2.716236 -2.079037 0.571386 H -2.115833 -2.795276 -0.492042 Water-30water-NPT-pos-1_04401 FINAL SINGLE POINT ENERGY -76.373216607674 Magnitude (Debye) : 2.04489 O -1.841549 -2.385970 0.380634 H -2.715311 -2.081706 0.588879 H -2.091231 -2.802717 -0.481114 Water-30water-NPT-pos-1_04402 FINAL SINGLE POINT ENERGY -76.375063543621 Magnitude (Debye) : 2.00033 O -1.843399 -2.387155 0.382097 H -2.721030 -2.078729 0.611847 H -2.061222 -2.809637 -0.464228 Water-30water-NPT-pos-1_04403 FINAL SINGLE POINT ENERGY -76.375692124758 Magnitude (Debye) : 1.95127 O -1.845421 -2.388429 0.383429 H -2.729221 -2.072464 0.637547 H -2.028958 -2.818288 -0.446951 Water-30water-NPT-pos-1_04404 FINAL SINGLE POINT ENERGY -76.375271083712 Magnitude (Debye) : 1.90129 O -1.847783 -2.389429 0.385226 H -2.734460 -2.065913 0.662504 H -1.997539 -2.831376 -0.435352 Water-30water-NPT-pos-1_04405 FINAL SINGLE POINT ENERGY -76.374836661855 Magnitude (Debye) : 1.85319 O -1.850598 -2.389909 0.387866 H -2.732938 -2.061639 0.683570 H -1.969166 -2.850185 -0.432368 Water-30water-NPT-pos-1_04406 FINAL SINGLE POINT ENERGY -76.374509093352 Magnitude (Debye) : 1.80952 O -1.853843 -2.389869 0.391310 H -2.723903 -2.061087 0.698722 H -1.944979 -2.873056 -0.435439 Water-30water-NPT-pos-1_04407 FINAL SINGLE POINT ENERGY -76.373765871621 Magnitude (Debye) : 1.77326 O -1.857300 -2.389525 0.395184 H -2.710023 -2.064280 0.707497 H -1.925599 -2.896069 -0.438254 Water-30water-NPT-pos-1_04408 FINAL SINGLE POINT ENERGY -76.372744004559 Magnitude (Debye) : 1.74713 O -1.860567 -2.389180 0.399030 H -2.696925 -2.069847 0.711007 H -1.911542 -2.915195 -0.434669 Water-30water-NPT-pos-1_04409 FINAL SINGLE POINT ENERGY -76.372336886910 Magnitude (Debye) : 1.73287 O -1.863172 -2.389085 0.402508 H -2.691418 -2.075650 0.711288 H -1.903204 -2.928032 -0.421378 Water-30water-NPT-pos-1_04410 FINAL SINGLE POINT ENERGY -76.373089910260 Magnitude (Debye) : 1.73193 O -1.864806 -2.389311 0.405552 H -2.698059 -2.080138 0.709881 H -1.900731 -2.934669 -0.398896 Water-30water-NPT-pos-1_04411 FINAL SINGLE POINT ENERGY -76.374074912406 Magnitude (Debye) : 1.74599 O -1.865520 -2.389666 0.408442 H -2.716045 -2.083565 0.706575 H -1.903995 -2.937913 -0.371527 Water-30water-NPT-pos-1_04412 FINAL SINGLE POINT ENERGY -76.374275154588 Magnitude (Debye) : 1.77508 O -1.865685 -2.389742 0.411710 H -2.739742 -2.087739 0.699703 H -1.912693 -2.942653 -0.346168 Water-30water-NPT-pos-1_04413 FINAL SINGLE POINT ENERGY -76.374340862889 Magnitude (Debye) : 1.81616 O -1.865766 -2.389137 0.415844 H -2.762240 -2.094657 0.687592 H -1.926416 -2.953677 -0.329063 Water-30water-NPT-pos-1_04414 FINAL SINGLE POINT ENERGY -76.374959111918 Magnitude (Debye) : 1.86460 O -1.866128 -2.387713 0.420957 H -2.778460 -2.105421 0.669668 H -1.944473 -2.972396 -0.321567 Water-30water-NPT-pos-1_04415 FINAL SINGLE POINT ENERGY -76.375416498773 Magnitude (Debye) : 1.91576 O -1.866973 -2.385688 0.426704 H -2.786498 -2.119867 0.646750 H -1.965548 -2.995647 -0.319148 Water-30water-NPT-pos-1_04416 FINAL SINGLE POINT ENERGY -76.374990190774 Magnitude (Debye) : 1.96514 O -1.868323 -2.383480 0.432515 H -2.787822 -2.136616 0.620814 H -1.987655 -3.018043 -0.314913 Water-30water-NPT-pos-1_04417 FINAL SINGLE POINT ENERGY -76.373944479641 Magnitude (Debye) : 2.00882 O -1.870039 -2.381502 0.437879 H -2.786732 -2.153377 0.594484 H -2.008488 -3.035050 -0.303509 Water-30water-NPT-pos-1_04418 FINAL SINGLE POINT ENERGY -76.373025198816 Magnitude (Debye) : 2.04430 O -1.871899 -2.380030 0.442487 H -2.788701 -2.167545 0.570321 H -2.025854 -3.044650 -0.282848 Water-30water-NPT-pos-1_04419 FINAL SINGLE POINT ENERGY -76.372580382092 Magnitude (Debye) : 2.07058 O -1.873761 -2.379128 0.446292 H -2.797490 -2.177026 0.550141 H -2.038076 -3.047841 -0.254286 Water-30water-NPT-pos-1_04420 FINAL SINGLE POINT ENERGY -76.372110053352 Magnitude (Debye) : 2.08760 O -1.875698 -2.378623 0.449497 H -2.812706 -2.180857 0.534752 H -2.044313 -3.048546 -0.222124 Water-30water-NPT-pos-1_04421 FINAL SINGLE POINT ENERGY -76.371324976932 Magnitude (Debye) : 2.09555 O -1.877969 -2.378159 0.452465 H -2.830096 -2.179232 0.524165 H -2.044697 -3.052720 -0.192352 Water-30water-NPT-pos-1_04422 FINAL SINGLE POINT ENERGY -76.371047443417 Magnitude (Debye) : 2.09454 O -1.880877 -2.377366 0.455533 H -2.844174 -2.173098 0.517943 H -2.039969 -3.065903 -0.170057 Water-30water-NPT-pos-1_04423 FINAL SINGLE POINT ENERGY -76.371891053953 Magnitude (Debye) : 2.08414 O -1.884647 -2.376100 0.458804 H -2.850767 -2.163724 0.515445 H -2.030731 -3.089699 -0.156304 Water-30water-NPT-pos-1_04424 FINAL SINGLE POINT ENERGY -76.373100633156 Magnitude (Debye) : 2.06353 O -1.889356 -2.374544 0.462089 H -2.848378 -2.152349 0.515958 H -2.017168 -3.120291 -0.147437 Water-30water-NPT-pos-1_04425 FINAL SINGLE POINT ENERGY -76.373836700351 Magnitude (Debye) : 2.03256 O -1.894866 -2.373080 0.465065 H -2.838642 -2.139857 0.518793 H -1.999594 -3.150793 -0.137722 Water-30water-NPT-pos-1_04426 FINAL SINGLE POINT ENERGY -76.374145467527 Magnitude (Debye) : 1.99260 O -1.900811 -2.372088 0.467469 H -2.826067 -2.126535 0.523339 H -1.978934 -3.174785 -0.122414 Water-30water-NPT-pos-1_04427 FINAL SINGLE POINT ENERGY -76.374600960091 Magnitude (Debye) : 1.94651 O -1.906690 -2.371803 0.469188 H -2.816676 -2.112131 0.529045 H -1.956686 -3.188541 -0.099284 Water-30water-NPT-pos-1_04428 FINAL SINGLE POINT ENERGY -76.375429765832 Magnitude (Debye) : 1.89837 O -1.912065 -2.372236 0.470291 H -2.815227 -2.096469 0.535322 H -1.934643 -3.191963 -0.068947 Water-30water-NPT-pos-1_04429 FINAL SINGLE POINT ENERGY -76.375856920937 Magnitude (Debye) : 1.85338 O -1.916764 -2.373095 0.471024 H -2.822385 -2.080355 0.541382 H -1.914552 -3.188908 -0.034671 Water-30water-NPT-pos-1_04430 FINAL SINGLE POINT ENERGY -76.375117107880 Magnitude (Debye) : 1.81704 O -1.920920 -2.373810 0.471762 H -2.834482 -2.065885 0.546211 H -1.897793 -3.186614 -0.001537 Water-30water-NPT-pos-1_04431 FINAL SINGLE POINT ENERGY -76.374079157534 Magnitude (Debye) : 1.79313 O -1.924806 -2.373751 0.472857 H -2.846151 -2.055723 0.548793 H -1.885238 -3.192858 0.025667 Water-30water-NPT-pos-1_04432 FINAL SINGLE POINT ENERGY -76.373913170134 Magnitude (Debye) : 1.78284 O -1.928639 -2.372608 0.474443 H -2.853247 -2.052055 0.548408 H -1.877510 -3.210827 0.045324 Water-30water-NPT-pos-1_04433 FINAL SINGLE POINT ENERGY -76.374163401766 Magnitude (Debye) : 1.78587 O -1.932448 -2.370595 0.476370 H -2.854420 -2.055865 0.544809 H -1.875381 -3.236372 0.059885 Water-30water-NPT-pos-1_04434 FINAL SINGLE POINT ENERGY -76.374120263694 Magnitude (Debye) : 1.80102 O -1.936069 -2.368262 0.478341 H -2.851443 -2.066669 0.538228 H -1.879616 -3.261194 0.073586 Water-30water-NPT-pos-1_04435 FINAL SINGLE POINT ENERGY -76.374061656105 Magnitude (Debye) : 1.82592 O -1.939211 -2.366176 0.480096 H -2.848610 -2.082679 0.529263 H -1.890449 -3.277871 0.089831 Water-30water-NPT-pos-1_04436 FINAL SINGLE POINT ENERGY -76.374626998080 Magnitude (Debye) : 1.85791 O -1.941585 -2.364705 0.481489 H -2.850971 -2.101466 0.518648 H -1.907279 -3.282664 0.110081 Water-30water-NPT-pos-1_04437 FINAL SINGLE POINT ENERGY -76.375669784129 Magnitude (Debye) : 1.89513 O -1.943080 -2.363911 0.482513 H -2.861491 -2.120950 0.507017 H -1.928729 -3.276393 0.133762 Water-30water-NPT-pos-1_04438 FINAL SINGLE POINT ENERGY -76.375995573591 Magnitude (Debye) : 1.93645 O -1.943882 -2.363528 0.483274 H -2.878885 -2.140005 0.494837 H -1.952966 -3.264374 0.158612 Water-30water-NPT-pos-1_04439 FINAL SINGLE POINT ENERGY -76.374952140971 Magnitude (Debye) : 1.98017 O -1.944410 -2.363059 0.483935 H -2.898292 -2.158164 0.482538 H -1.978168 -3.255065 0.181481 Water-30water-NPT-pos-1_04440 FINAL SINGLE POINT ENERGY -76.373558608037 Magnitude (Debye) : 2.02341 O -1.945114 -2.362063 0.484616 H -2.914057 -2.174951 0.470605 H -2.002874 -3.256232 0.199876 Water-30water-NPT-pos-1_04441 FINAL SINGLE POINT ENERGY -76.372713895469 Magnitude (Debye) : 2.06217 O -1.946330 -2.360483 0.485296 H -2.922181 -2.189522 0.459536 H -2.025850 -3.269794 0.213553 Water-30water-NPT-pos-1_04442 FINAL SINGLE POINT ENERGY -76.372010759603 Magnitude (Debye) : 2.09187 O -1.948226 -2.358722 0.485818 H -2.921451 -2.200679 0.449738 H -2.045663 -3.290541 0.224527 Water-30water-NPT-pos-1_04443 FINAL SINGLE POINT ENERGY -76.371154063172 Magnitude (Debye) : 2.10863 O -1.950789 -2.357380 0.486002 H -2.913648 -2.207022 0.441423 H -2.060751 -3.310232 0.235494 Water-30water-NPT-pos-1_04444 FINAL SINGLE POINT ENERGY -76.370621210033 Magnitude (Debye) : 2.11052 O -1.953822 -2.356956 0.485731 H -2.903111 -2.207117 0.434526 H -2.069879 -3.322134 0.248426 Water-30water-NPT-pos-1_04445 FINAL SINGLE POINT ENERGY -76.371063857474 Magnitude (Debye) : 2.09793 O -1.957010 -2.357704 0.484982 H -2.895320 -2.199750 0.428699 H -2.072499 -3.323137 0.264083 Water-30water-NPT-pos-1_04446 FINAL SINGLE POINT ENERGY -76.372527202355 Magnitude (Debye) : 2.07312 O -1.960071 -2.359577 0.483818 H -2.894306 -2.184317 0.423447 H -2.068905 -3.314295 0.282026 Water-30water-NPT-pos-1_04447 FINAL SINGLE POINT ENERGY -76.374015775692 Magnitude (Debye) : 2.03971 O -1.962915 -2.362202 0.482351 H -2.900138 -2.161338 0.418350 H -2.060259 -3.300763 0.300863 Water-30water-NPT-pos-1_04448 FINAL SINGLE POINT ENERGY -76.374594562384 Magnitude (Debye) : 2.00180 O -1.965669 -2.364942 0.480714 H -2.908779 -2.132710 0.413179 H -2.048425 -3.290726 0.318735 Water-30water-NPT-pos-1_04449 FINAL SINGLE POINT ENERGY -76.374721604559 Magnitude (Debye) : 1.96261 O -1.968557 -2.367128 0.479005 H -2.914558 -2.101372 0.407842 H -2.035479 -3.291945 0.334187 Water-30water-NPT-pos-1_04450 FINAL SINGLE POINT ENERGY -76.375049753812 Magnitude (Debye) : 1.92342 O -1.971749 -2.368429 0.477248 H -2.912995 -2.070529 0.402254 H -2.023156 -3.306500 0.347031 Water-30water-NPT-pos-1_04451 FINAL SINGLE POINT ENERGY -76.375071639100 Magnitude (Debye) : 1.88453 O -1.975271 -2.369026 0.475395 H -2.902429 -2.042835 0.396261 H -2.012780 -3.328834 0.358319 Water-30water-NPT-pos-1_04452 FINAL SINGLE POINT ENERGY -76.374411569809 Magnitude (Debye) : 1.84678 O -1.978956 -2.369401 0.473390 H -2.884460 -2.019761 0.389564 H -2.005533 -3.349708 0.369439 Water-30water-NPT-pos-1_04453 FINAL SINGLE POINT ENERGY -76.373557606256 Magnitude (Debye) : 1.81197 O -1.982463 -2.370034 0.471215 H -2.863566 -2.001262 0.381663 H -2.002506 -3.361319 0.381334 Water-30water-NPT-pos-1_04454 FINAL SINGLE POINT ENERGY -76.373274670902 Magnitude (Debye) : 1.78268 O -1.985365 -2.371228 0.468905 H -2.845776 -1.985960 0.371881 H -2.004538 -3.359963 0.394299 Water-30water-NPT-pos-1_04455 FINAL SINGLE POINT ENERGY -76.373776420944 Magnitude (Debye) : 1.76241 O -1.987312 -2.372997 0.466525 H -2.836115 -1.972145 0.359571 H -2.012112 -3.346815 0.408069 Water-30water-NPT-pos-1_04456 FINAL SINGLE POINT ENERGY -76.374299835118 Magnitude (Debye) : 1.75564 O -1.988209 -2.374982 0.464136 H -2.835835 -1.959241 0.344483 H -2.025424 -3.327881 0.422059 Water-30water-NPT-pos-1_04457 FINAL SINGLE POINT ENERGY -76.374181184869 Magnitude (Debye) : 1.76550 O -1.988240 -2.376503 0.461756 H -2.841849 -1.948436 0.326987 H -2.044591 -3.312611 0.435710 Water-30water-NPT-pos-1_04458 FINAL SINGLE POINT ENERGY -76.374161018935 Magnitude (Debye) : 1.79099 O -1.987728 -2.376895 0.459343 H -2.848992 -1.941822 0.307933 H -2.069772 -3.309503 0.448872 Water-30water-NPT-pos-1_04459 FINAL SINGLE POINT ENERGY -76.374700838394 Magnitude (Debye) : 1.82756 O -1.986976 -2.375969 0.456821 H -2.852813 -1.941045 0.288281 H -2.100782 -3.319973 0.461892 Water-30water-NPT-pos-1_04460 FINAL SINGLE POINT ENERGY -76.374896428909 Magnitude (Debye) : 1.86960 O -1.986215 -2.374144 0.454119 H -2.851117 -1.946465 0.268756 H -2.136366 -3.337073 0.475252 Water-30water-NPT-pos-1_04461 FINAL SINGLE POINT ENERGY -76.374334228115 Magnitude (Debye) : 1.91167 O -1.985584 -2.372125 0.451220 H -2.844305 -1.956927 0.249598 H -2.174080 -3.350796 0.489193 Water-30water-NPT-pos-1_04462 FINAL SINGLE POINT ENERGY -76.373670043786 Magnitude (Debye) : 1.94943 O -1.985108 -2.370555 0.448158 H -2.834989 -1.969967 0.230443 H -2.210945 -3.353433 0.503655 Water-30water-NPT-pos-1_04463 FINAL SINGLE POINT ENERGY -76.373618756226 Magnitude (Debye) : 1.98030 O -1.984721 -2.369844 0.445012 H -2.826930 -1.982416 0.210400 H -2.244220 -3.341713 0.518425 Water-30water-NPT-pos-1_04464 FINAL SINGLE POINT ENERGY -76.374214101871 Magnitude (Debye) : 2.00363 O -1.984340 -2.370089 0.441857 H -2.823184 -1.991393 0.188469 H -2.272066 -3.317028 0.533368 Water-30water-NPT-pos-1_04465 FINAL SINGLE POINT ENERGY -76.374619385116 Magnitude (Debye) : 2.02022 O -1.983954 -2.371032 0.438715 H -2.824211 -1.995286 0.164166 H -2.294110 -3.285113 0.548710 Water-30water-NPT-pos-1_04466 FINAL SINGLE POINT ENERGY -76.374098060644 Magnitude (Debye) : 2.03134 O -1.983639 -2.372108 0.435510 H -2.827427 -1.994100 0.137921 H -2.311725 -3.255014 0.565285 Water-30water-NPT-pos-1_04467 FINAL SINGLE POINT ENERGY -76.373354127866 Magnitude (Debye) : 2.03768 O -1.983508 -2.372662 0.432099 H -2.828672 -1.989015 0.110893 H -2.327417 -3.236033 0.584397 Water-30water-NPT-pos-1_04468 FINAL SINGLE POINT ENERGY -76.373464121047 Magnitude (Debye) : 2.03843 O -1.983693 -2.372332 0.428350 H -2.824261 -1.981653 0.084413 H -2.342866 -3.232514 0.606969 Water-30water-NPT-pos-1_04469 FINAL SINGLE POINT ENERGY -76.373954582706 Magnitude (Debye) : 2.03150 O -1.984368 -2.371267 0.424247 H -2.812358 -1.973484 0.059479 H -2.357269 -3.240820 0.632484 Water-30water-NPT-pos-1_04470 FINAL SINGLE POINT ENERGY -76.373950998639 Magnitude (Debye) : 2.01506 O -1.985665 -2.369967 0.419913 H -2.793458 -1.965429 0.036415 H -2.368096 -3.252366 0.658932 Water-30water-NPT-pos-1_04471 FINAL SINGLE POINT ENERGY -76.373656339247 Magnitude (Debye) : 1.98891 O -1.987569 -2.368966 0.415561 H -2.770210 -1.957649 0.014713 H -2.373076 -3.258820 0.683769 Water-30water-NPT-pos-1_04472 FINAL SINGLE POINT ENERGY -76.373801181292 Magnitude (Debye) : 1.95470 O -1.989890 -2.368642 0.411426 H -2.746621 -1.949632 -0.006861 H -2.371343 -3.254996 0.704823 Water-30water-NPT-pos-1_04473 FINAL SINGLE POINT ENERGY -76.374697297540 Magnitude (Debye) : 1.91575 O -1.992340 -2.369125 0.407694 H -2.726586 -1.940728 -0.029679 H -2.363701 -3.239631 0.720841 Water-30water-NPT-pos-1_04474 FINAL SINGLE POINT ENERGY -76.375681651620 Magnitude (Debye) : 1.87684 O -1.994638 -2.370237 0.404411 H -2.712191 -1.931018 -0.054309 H -2.352614 -3.215525 0.731924 Water-30water-NPT-pos-1_04475 FINAL SINGLE POINT ENERGY -76.375639010153 Magnitude (Debye) : 1.84377 O -1.996570 -2.371471 0.401422 H -2.702950 -1.921859 -0.079862 H -2.342030 -3.189343 0.739861 Water-30water-NPT-pos-1_04476 FINAL SINGLE POINT ENERGY -76.374717917789 Magnitude (Debye) : 1.82160 O -1.997982 -2.372127 0.398413 H -2.696641 -1.915513 -0.104291 H -2.336613 -3.169933 0.747806 Water-30water-NPT-pos-1_04477 FINAL SINGLE POINT ENERGY -76.374389724932 Magnitude (Debye) : 1.81263 O -1.998800 -2.371664 0.395084 H -2.690925 -1.914175 -0.125390 H -2.339825 -3.163679 0.758442 Water-30water-NPT-pos-1_04478 FINAL SINGLE POINT ENERGY -76.374785402130 Magnitude (Debye) : 1.81643 O -1.999088 -2.370073 0.391374 H -2.684588 -1.919117 -0.141789 H -2.351820 -3.169526 0.771487 Water-30water-NPT-pos-1_04479 FINAL SINGLE POINT ENERGY -76.374746088425 Magnitude (Debye) : 1.83101 O -1.999007 -2.367848 0.387496 H -2.677985 -1.930266 -0.153495 H -2.369615 -3.179804 0.783627 Water-30water-NPT-pos-1_04480 FINAL SINGLE POINT ENERGY -76.374206881107 Magnitude (Debye) : 1.85337 O -1.998703 -2.365634 0.383791 H -2.672821 -1.946251 -0.161915 H -2.389208 -3.185734 0.790927 Water-30water-NPT-pos-1_04481 FINAL SINGLE POINT ENERGY -76.374091539316 Magnitude (Debye) : 1.88027 O -1.998236 -2.363941 0.380564 H -2.671410 -1.964888 -0.169350 H -2.407297 -3.181458 0.790840 Water-30water-NPT-pos-1_04482 FINAL SINGLE POINT ENERGY -76.374873663436 Magnitude (Debye) : 1.90936 O -1.997615 -2.363003 0.377975 H -2.675439 -1.984030 -0.177966 H -2.422007 -3.165308 0.782931 Water-30water-NPT-pos-1_04483 FINAL SINGLE POINT ENERGY -76.375775048572 Magnitude (Debye) : 1.93954 O -1.996849 -2.362728 0.375961 H -2.684715 -2.002351 -0.188673 H -2.433259 -3.139905 0.769009 Water-30water-NPT-pos-1_04484 FINAL SINGLE POINT ENERGY -76.375487712216 Magnitude (Debye) : 1.97052 O -1.995961 -2.362717 0.374220 H -2.696829 -2.019508 -0.200757 H -2.443021 -3.111813 0.752975 Water-30water-NPT-pos-1_04485 FINAL SINGLE POINT ENERGY -76.374108418330 Magnitude (Debye) : 2.00181 O -1.994954 -2.362409 0.372313 H -2.708118 -2.035645 -0.212559 H -2.454826 -3.089804 0.739949 Water-30water-NPT-pos-1_04486 FINAL SINGLE POINT ENERGY -76.373220953449 Magnitude (Debye) : 2.03190 O -1.993856 -2.361390 0.369878 H -2.715170 -2.050796 -0.222578 H -2.471522 -3.080520 0.734007 Water-30water-NPT-pos-1_04487 FINAL SINGLE POINT ENERGY -76.373151468085 Magnitude (Debye) : 2.05764 O -1.992845 -2.359697 0.366831 H -2.715961 -2.064596 -0.230239 H -2.492215 -3.083818 0.735736 Water-30water-NPT-pos-1_04488 FINAL SINGLE POINT ENERGY -76.372832610621 Magnitude (Debye) : 2.07480 O -1.992226 -2.357789 0.363377 H -2.710326 -2.076267 -0.236186 H -2.512149 -3.093309 0.742397 Water-30water-NPT-pos-1_04489 FINAL SINGLE POINT ENERGY -76.372171241840 Magnitude (Debye) : 2.07987 O -1.992249 -2.356231 0.359855 H -2.699845 -2.084755 -0.242174 H -2.525764 -3.101228 0.750299 Water-30water-NPT-pos-1_04490 FINAL SINGLE POINT ENERGY -76.372084215409 Magnitude (Debye) : 2.07129 O -1.992983 -2.355437 0.356592 H -2.687186 -2.088986 -0.250570 H -2.529297 -3.102117 0.756661 Water-30water-NPT-pos-1_04491 FINAL SINGLE POINT ENERGY -76.373121968091 Magnitude (Debye) : 2.04964 O -1.994332 -2.355570 0.353795 H -2.674908 -2.088294 -0.263391 H -2.521738 -3.094050 0.760282 Water-30water-NPT-pos-1_04492 FINAL SINGLE POINT ENERGY -76.374650063383 Magnitude (Debye) : 2.01744 O -1.996102 -2.356502 0.351465 H -2.664155 -2.082883 -0.281161 H -2.504990 -3.078815 0.761766 Water-30water-NPT-pos-1_04493 FINAL SINGLE POINT ENERGY -76.375358271886 Magnitude (Debye) : 1.97886 O -1.998048 -2.357819 0.349355 H -2.654163 -2.074029 -0.302356 H -2.483684 -3.061732 0.763586 Water-30water-NPT-pos-1_04494 FINAL SINGLE POINT ENERGY -76.375077878415 Magnitude (Debye) : 1.93889 O -1.999895 -2.358927 0.347042 H -2.643037 -2.063803 -0.323990 H -2.464088 -3.050308 0.769545 Water-30water-NPT-pos-1_04495 FINAL SINGLE POINT ENERGY -76.375089090655 Magnitude (Debye) : 1.90134 O -2.001425 -2.359331 0.344144 H -2.629114 -2.054444 -0.342948 H -2.451269 -3.050306 0.782619 Water-30water-NPT-pos-1_04496 FINAL SINGLE POINT ENERGY -76.375492257604 Magnitude (Debye) : 1.86791 O -2.002599 -2.358960 0.340592 H -2.612005 -2.047729 -0.357213 H -2.446013 -3.061107 0.801996 Water-30water-NPT-pos-1_04497 FINAL SINGLE POINT ENERGY -76.375105276178 Magnitude (Debye) : 1.83911 O -2.003528 -2.358186 0.336682 H -2.592958 -2.044552 -0.366579 H -2.445164 -3.075938 0.822861 Water-30water-NPT-pos-1_04498 FINAL SINGLE POINT ENERGY -76.373948724824 Magnitude (Debye) : 1.81523 O -2.004291 -2.357526 0.332896 H -2.574586 -2.044794 -0.372719 H -2.444746 -3.086737 0.839366 Water-30water-NPT-pos-1_04499 FINAL SINGLE POINT ENERGY -76.373220127826 Magnitude (Debye) : 1.79660 O -2.004852 -2.357380 0.329685 H -2.560059 -2.047593 -0.378486 H -2.442187 -3.088019 0.847310 Water-30water-NPT-pos-1_04500 FINAL SINGLE POINT ENERGY -76.373671585445 Magnitude (Debye) : 1.78414 O -2.005084 -2.357898 0.327304 H -2.551845 -2.051996 -0.386451 H -2.436959 -3.078213 0.845256 Water-30water-NPT-pos-1_04501 FINAL SINGLE POINT ENERGY -76.374607062749 Magnitude (Debye) : 1.78013 O -2.004842 -2.358925 0.325690 H -2.550527 -2.057679 -0.397308 H -2.430651 -3.059867 0.834860 Water-30water-NPT-pos-1_04502 FINAL SINGLE POINT ENERGY -76.374721618552 Magnitude (Debye) : 1.78734 O -2.003983 -2.360021 0.324445 H -2.554564 -2.065127 -0.409422 H -2.426870 -3.039348 0.820760 Water-30water-NPT-pos-1_04503 FINAL SINGLE POINT ENERGY -76.374263467438 Magnitude (Debye) : 1.80693 O -2.002373 -2.360608 0.322983 H -2.561220 -2.075140 -0.419937 H -2.430322 -3.024972 0.809255 Water-30water-NPT-pos-1_04504 FINAL SINGLE POINT ENERGY -76.374709991003 Magnitude (Debye) : 1.83723 O -1.999974 -2.360316 0.320863 H -2.567879 -2.088177 -0.426435 H -2.444073 -3.022275 0.804781 Water-30water-NPT-pos-1_04505 FINAL SINGLE POINT ENERGY -76.375598581752 Magnitude (Debye) : 1.87450 O -1.996979 -2.359273 0.318073 H -2.572948 -2.103983 -0.428038 H -2.466539 -3.029547 0.806540 Water-30water-NPT-pos-1_04506 FINAL SINGLE POINT ENERGY -76.375494230430 Magnitude (Debye) : 1.91366 O -1.993756 -2.358005 0.314969 H -2.576135 -2.121584 -0.425683 H -2.492088 -3.039480 0.809697 Water-30water-NPT-pos-1_04507 FINAL SINGLE POINT ENERGY -76.374627211650 Magnitude (Debye) : 1.94949 O -1.990654 -2.357090 0.312006 H -2.578213 -2.139502 -0.421741 H -2.514447 -3.044542 0.809321 Water-30water-NPT-pos-1_04508 FINAL SINGLE POINT ENERGY -76.374168837143 Magnitude (Debye) : 1.97807 O -1.987882 -2.356918 0.309533 H -2.580366 -2.156124 -0.419128 H -2.529176 -3.040240 0.802737 Water-30water-NPT-pos-1_04509 FINAL SINGLE POINT ENERGY -76.374555385081 Magnitude (Debye) : 1.99758 O -1.985504 -2.357613 0.307682 H -2.583277 -2.170101 -0.420116 H -2.534577 -3.025894 0.790056 Water-30water-NPT-pos-1_04510 FINAL SINGLE POINT ENERGY -76.374959192528 Magnitude (Debye) : 2.00820 O -1.983455 -2.359022 0.306313 H -2.586404 -2.180612 -0.425394 H -2.532017 -3.004572 0.774092 Water-30water-NPT-pos-1_04511 FINAL SINGLE POINT ENERGY -76.374369627167 Magnitude (Debye) : 2.01178 O -1.981552 -2.360747 0.305035 H -2.587986 -2.187382 -0.433981 H -2.525946 -2.982648 0.760009 Water-30water-NPT-pos-1_04512 FINAL SINGLE POINT ENERGY -76.373497916472 Magnitude (Debye) : 2.01074 O -1.979534 -2.362291 0.303340 H -2.585831 -2.190544 -0.443971 H -2.522599 -2.967896 0.753901 Water-30water-NPT-pos-1_04513 FINAL SINGLE POINT ENERGY -76.373903262373 Magnitude (Debye) : 2.00634 O -1.977235 -2.363333 0.300877 H -2.578294 -2.190455 -0.453530 H -2.526259 -2.965120 0.759513 Water-30water-NPT-pos-1_04514 FINAL SINGLE POINT ENERGY -76.374952230572 Magnitude (Debye) : 1.99755 O -1.974768 -2.363983 0.297686 H -2.564954 -2.187552 -0.461627 H -2.535611 -2.972342 0.775210 Water-30water-NPT-pos-1_04515 FINAL SINGLE POINT ENERGY -76.375104401902 Magnitude (Debye) : 1.98209 O -1.972434 -2.364664 0.294154 H -2.546786 -2.182215 -0.468373 H -2.545025 -2.982615 0.795063 Water-30water-NPT-pos-1_04516 FINAL SINGLE POINT ENERGY -76.374564136304 Magnitude (Debye) : 1.95847 O -1.970470 -2.365810 0.290771 H -2.525850 -2.174704 -0.474899 H -2.548843 -2.988891 0.812547 Water-30water-NPT-pos-1_04517 FINAL SINGLE POINT ENERGY -76.374473451020 Magnitude (Debye) : 1.92698 O -1.968925 -2.367679 0.287932 H -2.504578 -2.165194 -0.482740 H -2.543980 -2.986907 0.823062 Water-30water-NPT-pos-1_04518 FINAL SINGLE POINT ENERGY -76.375187299511 Magnitude (Debye) : 1.88990 O -1.967668 -2.370285 0.285817 H -2.484860 -2.153937 -0.492823 H -2.530554 -2.975900 0.824855 Water-30water-NPT-pos-1_04519 FINAL SINGLE POINT ENERGY -76.375721106712 Magnitude (Debye) : 1.85161 O -1.966428 -2.373392 0.284309 H -2.467405 -2.141454 -0.504628 H -2.511887 -2.958650 0.819385 Water-30water-NPT-pos-1_04520 FINAL SINGLE POINT ENERGY -76.374981870095 Magnitude (Debye) : 1.81792 O -1.964818 -2.376540 0.283001 H -2.451809 -2.128566 -0.516198 H -2.494207 -2.941150 0.811318 Water-30water-NPT-pos-1_04521 FINAL SINGLE POINT ENERGY -76.373836056443 Magnitude (Debye) : 1.79391 O -1.962404 -2.379192 0.281345 H -2.437232 -2.116200 -0.525071 H -2.484981 -2.930757 0.807012 Water-30water-NPT-pos-1_04522 FINAL SINGLE POINT ENERGY -76.373969432645 Magnitude (Debye) : 1.78190 O -1.958924 -2.381037 0.279001 H -2.423190 -2.105059 -0.529470 H -2.488788 -2.931704 0.810249 Water-30water-NPT-pos-1_04523 FINAL SINGLE POINT ENERGY -76.374539765664 Magnitude (Debye) : 1.78148 O -1.954478 -2.382236 0.276122 H -2.410016 -2.095356 -0.529063 H -2.503782 -2.941445 0.818487 Water-30water-NPT-pos-1_04524 FINAL SINGLE POINT ENERGY -76.374131393390 Magnitude (Debye) : 1.79040 O -1.949414 -2.383274 0.273227 H -2.398801 -2.086704 -0.525023 H -2.523553 -2.952938 0.824895 Water-30water-NPT-pos-1_04525 FINAL SINGLE POINT ENERGY -76.373385828414 Magnitude (Debye) : 1.80550 O -1.944071 -2.384642 0.270860 H -2.390922 -2.078232 -0.519400 H -2.541608 -2.959508 0.823159 Water-30water-NPT-pos-1_04526 FINAL SINGLE POINT ENERGY -76.373598283758 Magnitude (Debye) : 1.82422 O -1.938655 -2.386641 0.269355 H -2.387350 -2.068943 -0.514045 H -2.553902 -2.957389 0.810024 Water-30water-NPT-pos-1_04527 FINAL SINGLE POINT ENERGY -76.374851921165 Magnitude (Debye) : 1.84575 O -1.933222 -2.389316 0.268744 H -2.388009 -2.058128 -0.509583 H -2.559526 -2.946219 0.785726 Water-30water-NPT-pos-1_04528 FINAL SINGLE POINT ENERGY -76.375841871163 Magnitude (Debye) : 1.87073 O -1.927682 -2.392460 0.268757 H -2.391563 -2.045586 -0.505135 H -2.560933 -2.928953 0.753766 Water-30water-NPT-pos-1_04529 FINAL SINGLE POINT ENERGY -76.375534328309 Magnitude (Debye) : 1.90007 O -1.921796 -2.395662 0.268905 H -2.395784 -2.031484 -0.498991 H -2.563782 -2.911324 0.720178 Water-30water-NPT-pos-1_04530 FINAL SINGLE POINT ENERGY -76.374843656898 Magnitude (Debye) : 1.93358 O -1.915261 -2.398488 0.268692 H -2.398287 -2.016014 -0.489687 H -2.574928 -2.899725 0.691353 Water-30water-NPT-pos-1_04531 FINAL SINGLE POINT ENERGY -76.374987759552 Magnitude (Debye) : 1.96908 O -1.907987 -2.400750 0.267891 H -2.397225 -1.999093 -0.476781 H -2.597541 -2.897195 0.670433 Water-30water-NPT-pos-1_04532 FINAL SINGLE POINT ENERGY -76.375006805106 Magnitude (Debye) : 2.00217 O -1.900297 -2.402658 0.266657 H -2.391673 -1.980257 -0.461018 H -2.627511 -2.901153 0.655667 Water-30water-NPT-pos-1_04533 FINAL SINGLE POINT ENERGY -76.374036944908 Magnitude (Debye) : 2.02764 O -1.892747 -2.404644 0.265351 H -2.381613 -1.958728 -0.443978 H -2.656242 -2.906013 0.642929 Water-30water-NPT-pos-1_04534 FINAL SINGLE POINT ENERGY -76.372971212368 Magnitude (Debye) : 2.04170 O -1.885822 -2.407098 0.264301 H -2.367575 -1.933669 -0.427429 H -2.675904 -2.906959 0.628771 Water-30water-NPT-pos-1_04535 FINAL SINGLE POINT ENERGY -76.372952681075 Magnitude (Debye) : 2.04304 O -1.879779 -2.410230 0.263690 H -2.350090 -1.904590 -0.412578 H -2.682246 -2.901623 0.611560 Water-30water-NPT-pos-1_04536 FINAL SINGLE POINT ENERGY -76.373943159686 Magnitude (Debye) : 2.03279 O -1.874621 -2.414008 0.263512 H -2.329221 -1.871781 -0.399546 H -2.675317 -2.890306 0.591482 Water-30water-NPT-pos-1_04537 FINAL SINGLE POINT ENERGY -76.374738995171 Magnitude (Debye) : 2.01404 O -1.870088 -2.418158 0.263588 H -2.304445 -1.836517 -0.387337 H -2.659627 -2.875862 0.570347 Water-30water-NPT-pos-1_04538 FINAL SINGLE POINT ENERGY -76.374491908525 Magnitude (Debye) : 1.99120 O -1.865671 -2.422216 0.263622 H -2.274995 -1.800822 -0.374342 H -2.643676 -2.863241 0.551179 Water-30water-NPT-pos-1_04539 FINAL SINGLE POINT ENERGY -76.374239327943 Magnitude (Debye) : 1.96830 O -1.860763 -2.425697 0.263329 H -2.240426 -1.766897 -0.359091 H -2.637155 -2.857701 0.536975 Water-30water-NPT-pos-1_04540 FINAL SINGLE POINT ENERGY -76.375078786997 Magnitude (Debye) : 1.94699 O -1.855025 -2.428361 0.262605 H -2.201025 -1.736477 -0.340826 H -2.644916 -2.861348 0.528542 Water-30water-NPT-pos-1_04541 FINAL SINGLE POINT ENERGY -76.375758119109 Magnitude (Debye) : 1.92633 O -1.848631 -2.430371 0.261619 H -2.157947 -1.710312 -0.319776 H -2.663031 -2.871108 0.523455 Water-30water-NPT-pos-1_04542 FINAL SINGLE POINT ENERGY -76.375140259947 Magnitude (Debye) : 1.90474 O -1.842050 -2.432161 0.260695 H -2.113041 -1.687987 -0.297060 H -2.682423 -2.880996 0.517742 Water-30water-NPT-pos-1_04543 FINAL SINGLE POINT ENERGY -76.374072123996 Magnitude (Debye) : 1.88168 O -1.835699 -2.434187 0.260147 H -2.068433 -1.668226 -0.274272 H -2.694920 -2.885623 0.508082 Water-30water-NPT-pos-1_04544 FINAL SINGLE POINT ENERGY -76.373851784068 Magnitude (Debye) : 1.85834 O -1.829770 -2.436754 0.260183 H -2.025952 -1.649659 -0.252812 H -2.696245 -2.881918 0.492728 Water-30water-NPT-pos-1_04545 FINAL SINGLE POINT ENERGY -76.374629780636 Magnitude (Debye) : 1.83763 O -1.824205 -2.439920 0.260855 H -1.986752 -1.631751 -0.233300 H -2.686644 -2.869497 0.471554 Water-30water-NPT-pos-1_04546 FINAL SINGLE POINT ENERGY -76.375308289774 Magnitude (Debye) : 1.82377 O -1.818678 -2.443466 0.262070 H -1.951262 -1.615220 -0.215458 H -2.670887 -2.850603 0.445834 Water-30water-NPT-pos-1_04547 FINAL SINGLE POINT ENERGY -76.375082095220 Magnitude (Debye) : 1.82076 O -1.812629 -2.446967 0.263645 H -1.919441 -1.601619 -0.198551 H -2.657638 -2.829581 0.417740 Water-30water-NPT-pos-1_04548 FINAL SINGLE POINT ENERGY -76.374876417359 Magnitude (Debye) : 1.83034 O -1.805455 -2.449994 0.265413 H -1.891067 -1.592343 -0.182013 H -2.656339 -2.811056 0.389283 Water-30water-NPT-pos-1_04549 FINAL SINGLE POINT ENERGY -76.375535389247 Magnitude (Debye) : 1.85125 O -1.796918 -2.452370 0.267327 H -1.865913 -1.587764 -0.165864 H -2.670832 -2.796917 0.361092 Water-30water-NPT-pos-1_04550 FINAL SINGLE POINT ENERGY -76.375794506839 Magnitude (Debye) : 1.87990 O -1.787386 -2.454270 0.269460 H -1.843786 -1.586930 -0.150742 H -2.695616 -2.785161 0.332498 Water-30water-NPT-pos-1_04551 FINAL SINGLE POINT ENERGY -76.374820145237 Magnitude (Debye) : 1.91153 O -1.777569 -2.456058 0.271910 H -1.824451 -1.587919 -0.137636 H -2.720051 -2.772236 0.302877 Water-30water-NPT-pos-1_04552 FINAL SINGLE POINT ENERGY -76.373595375471 Magnitude (Debye) : 1.94187 O -1.768125 -2.458057 0.274725 H -1.807525 -1.588672 -0.127444 H -2.734717 -2.755638 0.272416 Water-30water-NPT-pos-1_04553 FINAL SINGLE POINT ENERGY -76.373331491461 Magnitude (Debye) : 1.96827 O -1.759464 -2.460422 0.277878 H -1.792403 -1.587937 -0.120538 H -2.734440 -2.734759 0.241964 Water-30water-NPT-pos-1_04554 FINAL SINGLE POINT ENERGY -76.374096340341 Magnitude (Debye) : 1.98972 O -1.751699 -2.463093 0.281281 H -1.778277 -1.585812 -0.116572 H -2.718833 -2.710746 0.212588 Water-30water-NPT-pos-1_04555 FINAL SINGLE POINT ENERGY -76.374828123102 Magnitude (Debye) : 2.00647 O -1.744635 -2.465818 0.284820 H -1.764216 -1.583517 -0.114632 H -2.692169 -2.686109 0.185100 Water-30water-NPT-pos-1_04556 FINAL SINGLE POINT ENERGY -76.374519581647 Magnitude (Debye) : 2.01965 O -1.737795 -2.468240 0.288401 H -1.749276 -1.582593 -0.113621 H -2.662860 -2.664190 0.159640 Water-30water-NPT-pos-1_04557 FINAL SINGLE POINT ENERGY -76.373669511517 Magnitude (Debye) : 2.03072 O -1.730573 -2.470023 0.291992 H -1.732633 -1.584067 -0.112647 H -2.641148 -2.648299 0.135552 Water-30water-NPT-pos-1_04558 FINAL SINGLE POINT ENERGY -76.373557973237 Magnitude (Debye) : 2.04021 O -1.722574 -2.470991 0.295595 H -1.713707 -1.587997 -0.111263 H -2.633716 -2.640428 0.112027 Water-30water-NPT-pos-1_04559 FINAL SINGLE POINT ENERGY -76.373880115269 Magnitude (Debye) : 2.04670 O -1.713924 -2.471196 0.299183 H -1.692255 -1.593482 -0.109513 H -2.638865 -2.640440 0.089365 Water-30water-NPT-pos-1_04560 FINAL SINGLE POINT ENERGY -76.373564434424 Magnitude (Debye) : 2.04729 O -1.705160 -2.470858 0.302671 H -1.668372 -1.599055 -0.107806 H -2.648228 -2.646572 0.069290 Water-30water-NPT-pos-1_04561 FINAL SINGLE POINT ENERGY -76.372863052510 Magnitude (Debye) : 2.03937 O -1.696865 -2.470253 0.305961 H -1.642445 -1.603297 -0.106641 H -2.652629 -2.656580 0.053947 Water-30water-NPT-pos-1_04562 FINAL SINGLE POINT ENERGY -76.372805428648 Magnitude (Debye) : 2.02166 O -1.689421 -2.469602 0.308985 H -1.615094 -1.605494 -0.106297 H -2.645999 -2.668519 0.044855 Water-30water-NPT-pos-1_04563 FINAL SINGLE POINT ENERGY -76.373821819423 Magnitude (Debye) : 1.99452 O -1.682932 -2.469008 0.311715 H -1.587151 -1.605994 -0.106651 H -2.626522 -2.681090 0.042416 Water-30water-NPT-pos-1_04564 FINAL SINGLE POINT ENERGY -76.375249417281 Magnitude (Debye) : 1.95998 O -1.677198 -2.468432 0.314177 H -1.559647 -1.606050 -0.107248 H -2.596694 -2.693831 0.045749 Water-30water-NPT-pos-1_04565 FINAL SINGLE POINT ENERGY -76.375958733124 Magnitude (Debye) : 1.92182 O -1.671741 -2.467717 0.316463 H -1.533744 -1.607185 -0.107589 H -2.563038 -2.707272 0.052689 Water-30water-NPT-pos-1_04566 FINAL SINGLE POINT ENERGY -76.375719073050 Magnitude (Debye) : 1.88504 O -1.665903 -2.466654 0.318732 H -1.510586 -1.610445 -0.107475 H -2.534685 -2.722861 0.060181 Water-30water-NPT-pos-1_04567 FINAL SINGLE POINT ENERGY -76.375529718146 Magnitude (Debye) : 1.85452 O -1.659123 -2.465107 0.321154 H -1.491123 -1.615892 -0.107226 H -2.519341 -2.742036 0.065492 Water-30water-NPT-pos-1_04568 FINAL SINGLE POINT ENERGY -76.375621042021 Magnitude (Debye) : 1.83353 O -1.651292 -2.463141 0.323815 H -1.475982 -1.622496 -0.107695 H -2.518010 -2.764466 0.067836 Water-30water-NPT-pos-1_04569 FINAL SINGLE POINT ENERGY -76.375049527014 Magnitude (Debye) : 1.82294 O -1.642795 -2.461050 0.326689 H -1.465450 -1.628520 -0.110033 H -2.524303 -2.787344 0.068620 Water-30water-NPT-pos-1_04570 FINAL SINGLE POINT ENERGY -76.373840129386 Magnitude (Debye) : 1.82130 O -1.634210 -2.459214 0.329701 H -1.459586 -1.632349 -0.115214 H -2.529331 -2.806792 0.070022 Water-30water-NPT-pos-1_04571 FINAL SINGLE POINT ENERGY -76.373117247480 Magnitude (Debye) : 1.82605 O -1.625991 -2.457921 0.332769 H -1.458409 -1.633393 -0.123523 H -2.526361 -2.819646 0.073691 Water-30water-NPT-pos-1_04572 FINAL SINGLE POINT ENERGY -76.373590763764 Magnitude (Debye) : 1.83505 O -1.618350 -2.457257 0.335817 H -1.461985 -1.632474 -0.134303 H -2.512618 -2.824410 0.080297 Water-30water-NPT-pos-1_04573 FINAL SINGLE POINT ENERGY -76.374808308412 Magnitude (Debye) : 1.84735 O -1.611221 -2.457098 0.338780 H -1.470314 -1.631383 -0.146151 H -2.489551 -2.821584 0.089504 Water-30water-NPT-pos-1_04574 FINAL SINGLE POINT ENERGY -76.375638755591 Magnitude (Debye) : 1.86309 O -1.604285 -2.457155 0.341629 H -1.483102 -1.631929 -0.157427 H -2.462641 -2.813686 0.100050 Water-30water-NPT-pos-1_04575 FINAL SINGLE POINT ENERGY -76.375594491925 Magnitude (Debye) : 1.88315 O -1.597041 -2.457076 0.344391 H -1.499615 -1.635068 -0.166802 H -2.440333 -2.804773 0.110024 Water-30water-NPT-pos-1_04576 FINAL SINGLE POINT ENERGY -76.375515013570 Magnitude (Debye) : 1.90851 O -1.589040 -2.456591 0.347112 H -1.518720 -1.640498 -0.173640 H -2.430640 -2.798856 0.117788 Water-30water-NPT-pos-1_04577 FINAL SINGLE POINT ENERGY -76.375822381745 Magnitude (Debye) : 1.93901 O -1.580210 -2.455675 0.349787 H -1.539111 -1.646785 -0.178065 H -2.435858 -2.797534 0.123330 Water-30water-NPT-pos-1_04578 FINAL SINGLE POINT ENERGY -76.375553860595 Magnitude (Debye) : 1.97202 O -1.570971 -2.454561 0.352325 H -1.559557 -1.651963 -0.180693 H -2.450674 -2.799198 0.128592 Water-30water-NPT-pos-1_04579 FINAL SINGLE POINT ENERGY -76.374350766468 Magnitude (Debye) : 2.00295 O -1.561971 -2.453578 0.354592 H -1.579050 -1.654391 -0.182092 H -2.466183 -2.800786 0.136203 Water-30water-NPT-pos-1_04580 FINAL SINGLE POINT ENERGY -76.373141482757 Magnitude (Debye) : 2.02713 O -1.553774 -2.452968 0.356468 H -1.596792 -1.653467 -0.182284 H -2.474789 -2.799815 0.148161 Water-30water-NPT-pos-1_04581 FINAL SINGLE POINT ENERGY -76.372833938878 Magnitude (Debye) : 2.04137 O -1.546714 -2.452813 0.357866 H -1.612098 -1.649773 -0.180607 H -2.472496 -2.795258 0.165344 Water-30water-NPT-pos-1_04582 FINAL SINGLE POINT ENERGY -76.373428762346 Magnitude (Debye) : 2.04444 O -1.540854 -2.453037 0.358738 H -1.624335 -1.644587 -0.176040 H -2.459393 -2.787651 0.187568 Water-30water-NPT-pos-1_04583 FINAL SINGLE POINT ENERGY -76.374144744111 Magnitude (Debye) : 2.03716 O -1.535981 -2.453448 0.359095 H -1.632958 -1.639124 -0.167721 H -2.439563 -2.778957 0.213820 Water-30water-NPT-pos-1_04584 FINAL SINGLE POINT ENERGY -76.374350510619 Magnitude (Debye) : 2.02244 O -1.531635 -2.453801 0.359005 H -1.637635 -1.633955 -0.155358 H -2.420392 -2.772179 0.242640 Water-30water-NPT-pos-1_04585 FINAL SINGLE POINT ENERGY -76.374487667810 Magnitude (Debye) : 2.00452 O -1.527276 -2.453895 0.358563 H -1.638394 -1.628796 -0.139369 H -2.410054 -2.770322 0.272732 Water-30water-NPT-pos-1_04586 FINAL SINGLE POINT ENERGY -76.375145051467 Magnitude (Debye) : 1.98713 O -1.522588 -2.453687 0.357858 H -1.635696 -1.622684 -0.120736 H -2.412732 -2.774590 0.303499 Water-30water-NPT-pos-1_04587 FINAL SINGLE POINT ENERGY -76.375621708096 Magnitude (Debye) : 1.97174 O -1.517700 -2.453352 0.356963 H -1.630387 -1.614453 -0.100627 H -2.425307 -2.783191 0.334853 Water-30water-NPT-pos-1_04588 FINAL SINGLE POINT ENERGY -76.375185883970 Magnitude (Debye) : 1.95764 O -1.513052 -2.453180 0.355951 H -1.623497 -1.603396 -0.079905 H -2.439709 -2.792286 0.366447 Water-30water-NPT-pos-1_04589 FINAL SINGLE POINT ENERGY -76.374389488575 Magnitude (Debye) : 1.94332 O -1.509096 -2.453418 0.354901 H -1.615987 -1.589821 -0.058791 H -2.447979 -2.798012 0.397351 Water-30water-NPT-pos-1_04590 FINAL SINGLE POINT ENERGY -76.374197619308 Magnitude (Debye) : 1.92793 O -1.506107 -2.454167 0.353876 H -1.608579 -1.575131 -0.036868 H -2.445403 -2.797844 0.426393 Water-30water-NPT-pos-1_04591 FINAL SINGLE POINT ENERGY -76.374853047196 Magnitude (Debye) : 1.91199 O -1.504108 -2.455372 0.352908 H -1.601720 -1.561303 -0.013431 H -2.431432 -2.791063 0.452675 Water-30water-NPT-pos-1_04592 FINAL SINGLE POINT ENERGY -76.375664178473 Magnitude (Debye) : 1.89744 O -1.502858 -2.456857 0.351992 H -1.595613 -1.550055 0.012076 H -2.409761 -2.778811 0.475982 Water-30water-NPT-pos-1_04593 FINAL SINGLE POINT ENERGY -76.375797310768 Magnitude (Debye) : 1.88746 O -1.501867 -2.458376 0.351086 H -1.590282 -1.542150 0.039792 H -2.387873 -2.763825 0.497041 Water-30water-NPT-pos-1_04594 FINAL SINGLE POINT ENERGY -76.375532386254 Magnitude (Debye) : 1.88555 O -1.500538 -2.459704 0.350120 H -1.585631 -1.537101 0.069402 H -2.374851 -2.749478 0.517369 Water-30water-NPT-pos-1_04595 FINAL SINGLE POINT ENERGY -76.375770179298 Magnitude (Debye) : 1.89396 O -1.498488 -2.460765 0.349049 H -1.581534 -1.533359 0.100285 H -2.376437 -2.737910 0.538324 Water-30water-NPT-pos-1_04596 FINAL SINGLE POINT ENERGY -76.376094764309 Magnitude (Debye) : 1.91195 O -1.495828 -2.461679 0.347920 H -1.577865 -1.528971 0.131786 H -2.390638 -2.728631 0.559790 Water-30water-NPT-pos-1_04597 FINAL SINGLE POINT ENERGY -76.375603579651 Magnitude (Debye) : 1.93577 O -1.493070 -2.462669 0.346872 H -1.574444 -1.522565 0.163497 H -2.409347 -2.719337 0.579992 Water-30water-NPT-pos-1_04598 FINAL SINGLE POINT ENERGY -76.374622117606 Magnitude (Debye) : 1.96037 O -1.490793 -2.463878 0.346060 H -1.570941 -1.514149 0.195363 H -2.423828 -2.707847 0.596619 Water-30water-NPT-pos-1_04599 FINAL SINGLE POINT ENERGY -76.374070558067 Magnitude (Debye) : 1.98162 O -1.489402 -2.465296 0.345595 H -1.566838 -1.505160 0.227543 H -2.428463 -2.693205 0.607942 Water-30water-NPT-pos-1_04600 FINAL SINGLE POINT ENERGY -76.374298542503 Magnitude (Debye) : 1.99707 O -1.489049 -2.466783 0.345521 H -1.561470 -1.497717 0.260151 H -2.421892 -2.675851 0.613362 Water-30water-NPT-pos-1_04601 FINAL SINGLE POINT ENERGY -76.374753566134 Magnitude (Debye) : 2.00611 O -1.489607 -2.468128 0.345816 H -1.554137 -1.493580 0.293091 H -2.407052 -2.657404 0.613589 Water-30water-NPT-pos-1_04602 FINAL SINGLE POINT ENERGY -76.374664524584 Magnitude (Debye) : 2.00983 O -1.490680 -2.469115 0.346389 H -1.544215 -1.493385 0.326050 H -2.390711 -2.640255 0.610576 Water-30water-NPT-pos-1_04603 FINAL SINGLE POINT ENERGY -76.374217790393 Magnitude (Debye) : 2.01061 O -1.491723 -2.469583 0.347101 H -1.531248 -1.496427 0.358632 H -2.381581 -2.626863 0.606900 Water-30water-NPT-pos-1_04604 FINAL SINGLE POINT ENERGY -76.374329867704 Magnitude (Debye) : 2.01062 O -1.492320 -2.469487 0.347853 H -1.515037 -1.500974 0.390529 H -2.385969 -2.618735 0.604357 Water-30water-NPT-pos-1_04605 FINAL SINGLE POINT ENERGY -76.374850353653 Magnitude (Debye) : 2.01010 O -1.492471 -2.468919 0.348657 H -1.495671 -1.505025 0.421639 H -2.403289 -2.615649 0.602597 Water-30water-NPT-pos-1_04606 FINAL SINGLE POINT ENERGY -76.374828612481 Magnitude (Debye) : 2.00698 O -1.492576 -2.468046 0.349635 H -1.473526 -1.507256 0.452045 H -2.426565 -2.615931 0.599410 Water-30water-NPT-pos-1_04607 FINAL SINGLE POINT ENERGY -76.374241903995 Magnitude (Debye) : 1.99845 O -1.493131 -2.467006 0.350928 H -1.449219 -1.507712 0.481868 H -2.447265 -2.617429 0.592292 Water-30water-NPT-pos-1_04608 FINAL SINGLE POINT ENERGY -76.373895976624 Magnitude (Debye) : 1.98259 O -1.494481 -2.465856 0.352641 H -1.423586 -1.507792 0.511079 H -2.459259 -2.618295 0.579655 Water-30water-NPT-pos-1_04609 FINAL SINGLE POINT ENERGY -76.374300359829 Magnitude (Debye) : 1.95917 O -1.496725 -2.464581 0.354822 H -1.397665 -1.509551 0.539429 H -2.460281 -2.617335 0.561187 Water-30water-NPT-pos-1_04610 FINAL SINGLE POINT ENERGY -76.375147452778 Magnitude (Debye) : 1.92975 O -1.499695 -2.463133 0.357460 H -1.372615 -1.514733 0.566525 H -2.452120 -2.614113 0.537745 Water-30water-NPT-pos-1_04611 FINAL SINGLE POINT ENERGY -76.375664071601 Magnitude (Debye) : 1.89758 O -1.502978 -2.461459 0.360483 H -1.349521 -1.524022 0.592026 H -2.440311 -2.608911 0.511015 Water-30water-NPT-pos-1_04612 FINAL SINGLE POINT ENERGY -76.375590080234 Magnitude (Debye) : 1.86708 O -1.506001 -2.459537 0.363779 H -1.329189 -1.536731 0.615846 H -2.432807 -2.602459 0.482900 Water-30water-NPT-pos-1_04613 FINAL SINGLE POINT ENERGY -76.375499529928 Magnitude (Debye) : 1.84269 O -1.508271 -2.457417 0.367238 H -1.312033 -1.550929 0.638261 H -2.436460 -2.595287 0.454707 Water-30water-NPT-pos-1_04614 FINAL SINGLE POINT ENERGY -76.375548580313 Magnitude (Debye) : 1.82743 O -1.509670 -2.455252 0.370788 H -1.298118 -1.563999 0.659856 H -2.452455 -2.586978 0.426700 Water-30water-NPT-pos-1_04615 FINAL SINGLE POINT ENERGY -76.375092770478 Magnitude (Debye) : 1.82179 O -1.510524 -2.453259 0.374385 H -1.287361 -1.573586 0.681262 H -2.475283 -2.576146 0.398605 Water-30water-NPT-pos-1_04616 FINAL SINGLE POINT ENERGY -76.374087371720 Magnitude (Debye) : 1.82398 O -1.511343 -2.451605 0.378004 H -1.279786 -1.578638 0.702765 H -2.496618 -2.561235 0.370396 Water-30water-NPT-pos-1_04617 FINAL SINGLE POINT ENERGY -76.373296046847 Magnitude (Debye) : 1.83153 O -1.512544 -2.450323 0.381643 H -1.275674 -1.579887 0.724006 H -2.509636 -2.541287 0.342532 Water-30water-NPT-pos-1_04618 FINAL SINGLE POINT ENERGY -76.373376588218 Magnitude (Debye) : 1.84255 O -1.514328 -2.449326 0.385338 H -1.275462 -1.579380 0.744072 H -2.510982 -2.516224 0.315696 Water-30water-NPT-pos-1_04619 FINAL SINGLE POINT ENERGY -76.374279567977 Magnitude (Debye) : 1.85613 O -1.516674 -2.448463 0.389152 H -1.279409 -1.579400 0.761899 H -2.501076 -2.486769 0.290437 Water-30water-NPT-pos-1_04620 FINAL SINGLE POINT ENERGY -76.375322538335 Magnitude (Debye) : 1.87209 O -1.519356 -2.447585 0.393157 H -1.287267 -1.581465 0.776766 H -2.483843 -2.454177 0.266850 Water-30water-NPT-pos-1_04621 FINAL SINGLE POINT ENERGY -76.375864544776 Magnitude (Debye) : 1.89084 O -1.522004 -2.446601 0.397409 H -1.298109 -1.585766 0.788633 H -2.465828 -2.419803 0.244368 Water-30water-NPT-pos-1_04622 FINAL SINGLE POINT ENERGY -76.375962674076 Magnitude (Debye) : 1.91301 O -1.524244 -2.445494 0.401936 H -1.310387 -1.591126 0.798248 H -2.453884 -2.384726 0.221898 Water-30water-NPT-pos-1_04623 FINAL SINGLE POINT ENERGY -76.375951087179 Magnitude (Debye) : 1.93853 O -1.525925 -2.444312 0.406701 H -1.322243 -1.595488 0.806949 H -2.451537 -2.349752 0.198548 Water-30water-NPT-pos-1_04624 FINAL SINGLE POINT ENERGY -76.375674996561 Magnitude (Debye) : 1.96545 O -1.527247 -2.443096 0.411593 H -1.331969 -1.596895 0.816148 H -2.456736 -2.315856 0.174500 Water-30water-NPT-pos-1_04625 FINAL SINGLE POINT ENERGY -76.374923284231 Magnitude (Debye) : 1.98997 O -1.528629 -2.441795 0.416469 H -1.338407 -1.594640 0.826691 H -2.463556 -2.284492 0.151135 Water-30water-NPT-pos-1_04626 FINAL SINGLE POINT ENERGY -76.374072079407 Magnitude (Debye) : 2.00779 O -1.530475 -2.440247 0.421226 H -1.341104 -1.589837 0.838483 H -2.465885 -2.257314 0.130283 Water-30water-NPT-pos-1_04627 FINAL SINGLE POINT ENERGY -76.373733457544 Magnitude (Debye) : 2.01565 O -1.533018 -2.438245 0.425846 H -1.340167 -1.584931 0.850646 H -2.459956 -2.235684 0.113343 Water-30water-NPT-pos-1_04628 FINAL SINGLE POINT ENERGY -76.374150408008 Magnitude (Debye) : 2.01194 O -1.536278 -2.435620 0.430392 H -1.335978 -1.582548 0.862072 H -2.445193 -2.220274 0.100749 Water-30water-NPT-pos-1_04629 FINAL SINGLE POINT ENERGY -76.374944524352 Magnitude (Debye) : 1.99692 O -1.540062 -2.432313 0.434974 H -1.328932 -1.584411 0.871990 H -2.424265 -2.210823 0.091693 Water-30water-NPT-pos-1_04630 FINAL SINGLE POINT ENERGY -76.375476671550 Magnitude (Debye) : 1.97275 O -1.543993 -2.428399 0.439727 H -1.319273 -1.590759 0.880298 H -2.402659 -2.206075 0.084117 Water-30water-NPT-pos-1_04631 FINAL SINGLE POINT ENERGY -76.375645423532 Magnitude (Debye) : 1.94305 O -1.547608 -2.424072 0.444768 H -1.307040 -1.600307 0.887631 H -2.387141 -2.204087 0.075238 Water-30water-NPT-pos-1_04632 FINAL SINGLE POINT ENERGY -76.375877830411 Magnitude (Debye) : 1.91176 O -1.550568 -2.419565 0.450131 H -1.292136 -1.610699 0.895139 H -2.382511 -2.203073 0.062962 Water-30water-NPT-pos-1_04633 FINAL SINGLE POINT ENERGY -76.376064357129 Magnitude (Debye) : 1.88137 O -1.552857 -2.415060 0.455704 H -1.274570 -1.619414 0.903960 H -2.388385 -2.202313 0.047553 Water-30water-NPT-pos-1_04634 FINAL SINGLE POINT ENERGY -76.375620127171 Magnitude (Debye) : 1.85224 O -1.554753 -2.410623 0.461261 H -1.254795 -1.624922 0.914567 H -2.399461 -2.202143 0.031835 Water-30water-NPT-pos-1_04635 FINAL SINGLE POINT ENERGY -76.374563367891 Magnitude (Debye) : 1.82339 O -1.556598 -2.406212 0.466593 H -1.233934 -1.627419 0.926353 H -2.409039 -2.203127 0.019586 Water-30water-NPT-pos-1_04636 FINAL SINGLE POINT ENERGY -76.373550073884 Magnitude (Debye) : 1.79402 O -1.558597 -2.401744 0.471608 H -1.213670 -1.628577 0.937813 H -2.412229 -2.205381 0.013782 Water-30water-NPT-pos-1_04637 FINAL SINGLE POINT ENERGY -76.373085821175 Magnitude (Debye) : 1.76454 O -1.560760 -2.397162 0.476346 H -1.195796 -1.630501 0.947236 H -2.407336 -2.208374 0.015631 Water-30water-NPT-pos-1_04638 FINAL SINGLE POINT ENERGY -76.373054937317 Magnitude (Debye) : 1.73672 O -1.562910 -2.392495 0.480938 H -1.181663 -1.634617 0.953461 H -2.396092 -2.210979 0.024284 Water-30water-NPT-pos-1_04639 FINAL SINGLE POINT ENERGY -76.372934545689 Magnitude (Debye) : 1.71339 O -1.564720 -2.387870 0.485563 H -1.171766 -1.641000 0.956351 H -2.383290 -2.211632 0.037027 Water-30water-NPT-pos-1_04640 FINAL SINGLE POINT ENERGY -76.372625901170 Magnitude (Debye) : 1.69798 O -1.565808 -2.383488 0.490378 H -1.165576 -1.648221 0.956910 H -2.375347 -2.208653 0.050167 Water-30water-NPT-pos-1_04641 FINAL SINGLE POINT ENERGY -76.372613406557 Magnitude (Debye) : 1.69366 O -1.565929 -2.379567 0.495419 H -1.161714 -1.653725 0.957002 H -2.377159 -2.200860 0.060912 Water-30water-NPT-pos-1_04642 FINAL SINGLE POINT ENERGY -76.372960840100 Magnitude (Debye) : 1.70180 O -1.565156 -2.376258 0.500539 H -1.158556 -1.654812 0.958657 H -2.388766 -2.188207 0.069244 Water-30water-NPT-pos-1_04643 FINAL SINGLE POINT ENERGY -76.373181219024 Magnitude (Debye) : 1.72074 O -1.563841 -2.373563 0.505478 H -1.155114 -1.650074 0.963093 H -2.405293 -2.171803 0.077821 Water-30water-NPT-pos-1_04644 FINAL SINGLE POINT ENERGY -76.373153234224 Magnitude (Debye) : 1.74654 O -1.562373 -2.371317 0.510027 H -1.151624 -1.640418 0.970071 H -2.420280 -2.153282 0.090032 Water-30water-NPT-pos-1_04645 FINAL SINGLE POINT ENERGY -76.373248670471 Magnitude (Debye) : 1.77518 O -1.560994 -2.369253 0.514129 H -1.149307 -1.628759 0.978137 H -2.428899 -2.134136 0.108225 Water-30water-NPT-pos-1_04646 FINAL SINGLE POINT ENERGY -76.373815663307 Magnitude (Debye) : 1.80383 O -1.559766 -2.367115 0.517859 H -1.149498 -1.618614 0.985542 H -2.429355 -2.115358 0.133021 Water-30water-NPT-pos-1_04647 FINAL SINGLE POINT ENERGY -76.374767087755 Magnitude (Debye) : 1.83095 O -1.558603 -2.364751 0.521357 H -1.152810 -1.612658 0.991141 H -2.423038 -2.097273 0.163375 Water-30water-NPT-pos-1_04648 FINAL SINGLE POINT ENERGY -76.375606176055 Magnitude (Debye) : 1.85612 O -1.557314 -2.362149 0.524769 H -1.158694 -1.611877 0.994893 H -2.414036 -2.079500 0.197032 Water-30water-NPT-pos-1_04649 FINAL SINGLE POINT ENERGY -76.375986657094 Magnitude (Debye) : 1.88000 O -1.555679 -2.359425 0.528183 H -1.165404 -1.615345 0.997946 H -2.407823 -2.061162 0.231333 Water-30water-NPT-pos-1_04650 FINAL SINGLE POINT ENERGY -76.376050275019 Magnitude (Debye) : 1.90367 O -1.553576 -2.356745 0.531580 H -1.170366 -1.620652 1.002322 H -2.408814 -2.041571 0.264287 Water-30water-NPT-pos-1_04651 FINAL SINGLE POINT ENERGY -76.375974971749 Magnitude (Debye) : 1.92726 O -1.551114 -2.354222 0.534844 H -1.170961 -1.625063 1.010142 H -2.417819 -2.021104 0.295342 Water-30water-NPT-pos-1_04652 FINAL SINGLE POINT ENERGY -76.375675503018 Magnitude (Debye) : 1.94887 O -1.548597 -2.351809 0.537840 H -1.165530 -1.627172 1.022525 H -2.431661 -2.001421 0.325155 Water-30water-NPT-pos-1_04653 FINAL SINGLE POINT ENERGY -76.375084385315 Magnitude (Debye) : 1.96514 O -1.546360 -2.349288 0.540530 H -1.154015 -1.627963 1.038830 H -2.445326 -1.984721 0.354651 Water-30water-NPT-pos-1_04654 FINAL SINGLE POINT ENERGY -76.374460968487 Magnitude (Debye) : 1.97274 O -1.544627 -2.346370 0.543001 H -1.137745 -1.630322 1.056894 H -2.454461 -1.972773 0.384307 Water-30water-NPT-pos-1_04655 FINAL SINGLE POINT ENERGY -76.374262581664 Magnitude (Debye) : 1.96962 O -1.543469 -2.342830 0.545410 H -1.118607 -1.637450 1.074077 H -2.456726 -1.966345 0.413965 Water-30water-NPT-pos-1_04656 FINAL SINGLE POINT ENERGY -76.374697811462 Magnitude (Debye) : 1.95539 O -1.542824 -2.338600 0.547912 H -1.098216 -1.651427 1.088324 H -2.452139 -1.965027 0.443037 Water-30water-NPT-pos-1_04657 FINAL SINGLE POINT ENERGY -76.375451921748 Magnitude (Debye) : 1.93139 O -1.542525 -2.333789 0.550594 H -1.077382 -1.672539 1.098792 H -2.442971 -1.967285 0.470791 Water-30water-NPT-pos-1_04658 FINAL SINGLE POINT ENERGY -76.375950867794 Magnitude (Debye) : 1.90062 O -1.542328 -2.328651 0.553450 H -1.055918 -1.699304 1.106016 H -2.433253 -1.970729 0.496642 Water-30water-NPT-pos-1_04659 FINAL SINGLE POINT ENERGY -76.375969437762 Magnitude (Debye) : 1.86724 O -1.541993 -2.323503 0.556370 H -1.032789 -1.729043 1.111656 H -2.427490 -1.972690 0.520371 Water-30water-NPT-pos-1_04660 FINAL SINGLE POINT ENERGY -76.375707185277 Magnitude (Debye) : 1.83546 O -1.541393 -2.318623 0.559190 H -1.006700 -1.758920 1.117795 H -2.428508 -1.971113 0.542234 Water-30water-NPT-pos-1_04661 FINAL SINGLE POINT ENERGY -76.375238102185 Magnitude (Debye) : 1.80794 O -1.540587 -2.314147 0.561771 H -0.977089 -1.787129 1.125866 H -2.435616 -1.965273 0.562826 Water-30water-NPT-pos-1_04662 FINAL SINGLE POINT ENERGY -76.374338696864 Magnitude (Debye) : 1.78517 O -1.539752 -2.310038 0.564070 H -0.944946 -1.813559 1.135823 H -2.444859 -1.955713 0.582782 Water-30water-NPT-pos-1_04663 FINAL SINGLE POINT ENERGY -76.373045011918 Magnitude (Debye) : 1.76635 O -1.539053 -2.306160 0.566153 H -0.912780 -1.839429 1.146218 H -2.451149 -1.943538 0.602548 Water-30water-NPT-pos-1_04664 FINAL SINGLE POINT ENERGY -76.371898103667 Magnitude (Debye) : 1.75073 O -1.538564 -2.302393 0.568139 H -0.883691 -1.866237 1.155100 H -2.450445 -1.929714 0.622372 Water-30water-NPT-pos-1_04665 FINAL SINGLE POINT ENERGY -76.371470049595 Magnitude (Debye) : 1.73841 O -1.538261 -2.298703 0.570126 H -0.860238 -1.894907 1.160983 H -2.440912 -1.914667 0.642439 Water-30water-NPT-pos-1_04666 FINAL SINGLE POINT ENERGY -76.371864068870 Magnitude (Debye) : 1.73035 O -1.538038 -2.295159 0.572145 H -0.843659 -1.925447 1.163424 H -2.423211 -1.898087 0.663019 Water-30water-NPT-pos-1_04667 FINAL SINGLE POINT ENERGY -76.372663740700 Magnitude (Debye) : 1.72824 O -1.537741 -2.291906 0.574135 H -0.833552 -1.957029 1.163168 H -2.400223 -1.878901 0.684566 Water-30water-NPT-pos-1_04668 FINAL SINGLE POINT ENERGY -76.373426128709 Magnitude (Debye) : 1.73417 O -1.537214 -2.289124 0.575958 H -0.827942 -1.988299 1.161988 H -2.376059 -1.855523 0.707716 Water-30water-NPT-pos-1_04669 FINAL SINGLE POINT ENERGY -76.374071500341 Magnitude (Debye) : 1.74992 O -1.536402 -2.286965 0.577437 H -0.823833 -2.017840 1.162223 H -2.354201 -1.826606 0.733074 Water-30water-NPT-pos-1_04670 FINAL SINGLE POINT ENERGY -76.374651368937 Magnitude (Debye) : 1.77578 O -1.535412 -2.285464 0.578441 H -0.818307 -2.044704 1.165912 H -2.335509 -1.792108 0.760815 Water-30water-NPT-pos-1_04671 FINAL SINGLE POINT ENERGY -76.374950101653 Magnitude (Debye) : 1.80964 O -1.534463 -2.284495 0.578977 H -0.809864 -2.068789 1.173760 H -2.317742 -1.753858 0.790331 Water-30water-NPT-pos-1_04672 FINAL SINGLE POINT ENERGY -76.374760880173 Magnitude (Debye) : 1.84748 O -1.533750 -2.283808 0.579216 H -0.799097 -2.090798 1.184622 H -2.297113 -1.715003 0.820261 Water-30water-NPT-pos-1_04673 FINAL SINGLE POINT ENERGY -76.374276315862 Magnitude (Debye) : 1.88490 O -1.533348 -2.283139 0.579437 H -0.788116 -2.111829 1.195987 H -2.270390 -1.678825 0.848896 Water-30water-NPT-pos-1_04674 FINAL SINGLE POINT ENERGY -76.373986605796 Magnitude (Debye) : 1.91830 O -1.533211 -2.282298 0.579929 H -0.779256 -2.132924 1.205047 H -2.236195 -1.647687 0.874704 Water-30water-NPT-pos-1_04675 FINAL SINGLE POINT ENERGY -76.374194915942 Magnitude (Debye) : 1.94531 O -1.533210 -2.281216 0.580902 H -0.773993 -2.154826 1.209636 H -2.195332 -1.622379 0.896761 Water-30water-NPT-pos-1_04676 FINAL SINGLE POINT ENERGY -76.374725639056 Magnitude (Debye) : 1.96485 O -1.533185 -2.279940 0.582439 H -0.772407 -2.177957 1.208734 H -2.150500 -1.601907 0.914973 Water-30water-NPT-pos-1_04677 FINAL SINGLE POINT ENERGY -76.375170727500 Magnitude (Debye) : 1.97712 O -1.532988 -2.278601 0.584477 H -0.773069 -2.202527 1.202627 H -2.105514 -1.583741 0.930058 Water-30water-NPT-pos-1_04678 FINAL SINGLE POINT ENERGY -76.375344999261 Magnitude (Debye) : 1.98331 O -1.532544 -2.277356 0.586850 H -0.773301 -2.228680 1.192764 H -2.064117 -1.564764 0.943144 Water-30water-NPT-pos-1_04679 FINAL SINGLE POINT ENERGY -76.375405046629 Magnitude (Debye) : 1.98485 O -1.531901 -2.276294 0.589373 H -0.769920 -2.256586 1.181213 H -2.028599 -1.542850 0.955034 Water-30water-NPT-pos-1_04680 FINAL SINGLE POINT ENERGY -76.375467393785 Magnitude (Debye) : 1.98238 O -1.531200 -2.275366 0.591943 H -0.760526 -2.286410 1.169712 H -1.999035 -1.518209 0.965597 Water-30water-NPT-pos-1_04681 FINAL SINGLE POINT ENERGY -76.375394308544 Magnitude (Debye) : 1.97533 O -1.530564 -2.274404 0.594602 H -0.744853 -2.318121 1.158717 H -1.973743 -1.493329 0.973853 Water-30water-NPT-pos-1_04682 FINAL SINGLE POINT ENERGY -76.375062577407 Magnitude (Debye) : 1.96252 O -1.529999 -2.273236 0.597496 H -0.725184 -2.351237 1.147190 H -1.950461 -1.471565 0.978683 Water-30water-NPT-pos-1_04683 FINAL SINGLE POINT ENERGY -76.374647664495 Magnitude (Debye) : 1.94325 O -1.529398 -2.271788 0.600787 H -0.705426 -2.384730 1.133330 H -1.927368 -1.455541 0.979561 Water-30water-NPT-pos-1_04684 FINAL SINGLE POINT ENERGY -76.374481646761 Magnitude (Debye) : 1.91798 O -1.528594 -2.270129 0.604558 H -0.689531 -2.417199 1.115615 H -1.903575 -1.446109 0.976919 Water-30water-NPT-pos-1_04685 FINAL SINGLE POINT ENERGY -76.374691605032 Magnitude (Debye) : 1.88842 O -1.527440 -2.268456 0.608756 H -0.680171 -2.447223 1.093494 H -1.879160 -1.441978 0.972170 Water-30water-NPT-pos-1_04686 FINAL SINGLE POINT ENERGY -76.375068193119 Magnitude (Debye) : 1.85733 O -1.525859 -2.267027 0.613198 H -0.677936 -2.473785 1.067618 H -1.854898 -1.440027 0.967429 Water-30water-NPT-pos-1_04687 FINAL SINGLE POINT ENERGY -76.375308695133 Magnitude (Debye) : 1.82836 O -1.523901 -2.266080 0.617614 H -0.681011 -2.496596 1.039763 H -1.831721 -1.436431 0.964941 Water-30water-NPT-pos-1_04688 FINAL SINGLE POINT ENERGY -76.375268232895 Magnitude (Debye) : 1.80562 O -1.521779 -2.265712 0.621721 H -0.685421 -2.516205 1.012517 H -1.810016 -1.428522 0.966298 Water-30water-NPT-pos-1_04689 FINAL SINGLE POINT ENERGY -76.375037322492 Magnitude (Debye) : 1.79254 O -1.519825 -2.265815 0.625318 H -0.686299 -2.533705 0.988541 H -1.789186 -1.416388 0.971842 Water-30water-NPT-pos-1_04690 FINAL SINGLE POINT ENERGY -76.374825121095 Magnitude (Debye) : 1.79048 O -1.518329 -2.266136 0.628343 H -0.680283 -2.549940 0.969487 H -1.767876 -1.402829 0.980752 Water-30water-NPT-pos-1_04691 FINAL SINGLE POINT ENERGY -76.374673904393 Magnitude (Debye) : 1.79846 O -1.517370 -2.266442 0.630882 H -0.667657 -2.564667 0.955279 H -1.744677 -1.391716 0.991704 Water-30water-NPT-pos-1_04692 FINAL SINGLE POINT ENERGY -76.374541627529 Magnitude (Debye) : 1.81426 O -1.516782 -2.266644 0.633099 H -0.652168 -2.576518 0.944456 H -1.718745 -1.386129 1.003581 Water-30water-NPT-pos-1_04693 FINAL SINGLE POINT ENERGY -76.374574651802 Magnitude (Debye) : 1.83541 O -1.516282 -2.266804 0.635142 H -0.638715 -2.583830 0.935174 H -1.690050 -1.387240 1.015883 Water-30water-NPT-pos-1_04694 FINAL SINGLE POINT ENERGY -76.374950686665 Magnitude (Debye) : 1.85972 O -1.515609 -2.267069 0.637085 H -0.630983 -2.585610 0.925995 H -1.659325 -1.394065 1.028841 Water-30water-NPT-pos-1_04695 FINAL SINGLE POINT ENERGY -76.375557977610 Magnitude (Debye) : 1.88563 O -1.514619 -2.267593 0.638908 H -0.630131 -2.582092 0.916199 H -1.627791 -1.403912 1.043278 Water-30water-NPT-pos-1_04696 FINAL SINGLE POINT ENERGY -76.376001513676 Magnitude (Debye) : 1.91238 O -1.513331 -2.268457 0.640528 H -0.634444 -2.574851 0.905803 H -1.596819 -1.413523 1.060185 Water-30water-NPT-pos-1_04697 FINAL SINGLE POINT ENERGY -76.375955737967 Magnitude (Debye) : 1.93984 O -1.511919 -2.269594 0.641855 H -0.639750 -2.566526 0.895384 H -1.567645 -1.420625 1.080066 Water-30water-NPT-pos-1_04698 FINAL SINGLE POINT ENERGY -76.375508338555 Magnitude (Debye) : 1.96759 O -1.510634 -2.270775 0.642855 H -0.640930 -2.560076 0.885660 H -1.541275 -1.425052 1.102394 Water-30water-NPT-pos-1_04699 FINAL SINGLE POINT ENERGY -76.375019467688 Magnitude (Debye) : 1.99397 O -1.509638 -2.271707 0.643595 H -0.634559 -2.557681 0.876822 H -1.518545 -1.428598 1.125607 Water-30water-NPT-pos-1_04700 FINAL SINGLE POINT ENERGY -76.374612290948 Magnitude (Debye) : 2.01593 O -1.508867 -2.272175 0.644237 H -0.621153 -2.559900 0.868094 H -1.500159 -1.433786 1.147729 Water-30water-NPT-pos-1_04701 FINAL SINGLE POINT ENERGY -76.374200936619 Magnitude (Debye) : 2.02999 O -1.508047 -2.272122 0.644968 H -0.604893 -2.565770 0.857995 H -1.486649 -1.442532 1.167148 Water-30water-NPT-pos-1_04702 FINAL SINGLE POINT ENERGY -76.373925632804 Magnitude (Debye) : 2.03347 O -1.506853 -2.271645 0.645918 H -0.591142 -2.573645 0.845068 H -1.478288 -1.455317 1.183190 Water-30water-NPT-pos-1_04703 FINAL SINGLE POINT ENERGY -76.374061452020 Magnitude (Debye) : 2.02522 O -1.505054 -2.270929 0.647101 H -0.584010 -2.582050 0.828449 H -1.475038 -1.470994 1.196364 Water-30water-NPT-pos-1_04704 FINAL SINGLE POINT ENERGY -76.374651953578 Magnitude (Debye) : 2.00583 O -1.502592 -2.270185 0.648413 H -0.585081 -2.590163 0.808031 H -1.476559 -1.487169 1.208222 Water-30water-NPT-pos-1_04705 FINAL SINGLE POINT ENERGY -76.375413829711 Magnitude (Debye) : 1.97750 O -1.499594 -2.269561 0.649670 H -0.593075 -2.598002 0.784383 H -1.482267 -1.501165 1.220778 Water-30water-NPT-pos-1_04706 FINAL SINGLE POINT ENERGY -76.375942190246 Magnitude (Debye) : 1.94367 O -1.496353 -2.269074 0.650685 H -0.604150 -2.606392 0.758539 H -1.491389 -1.511343 1.235564 Water-30water-NPT-pos-1_04707 FINAL SINGLE POINT ENERGY -76.376033926070 Magnitude (Debye) : 1.90817 O -1.493257 -2.268576 0.651342 H -0.613123 -2.616601 0.731679 H -1.502972 -1.518069 1.252793 Water-30water-NPT-pos-1_04708 FINAL SINGLE POINT ENERGY -76.375806597678 Magnitude (Debye) : 1.87400 O -1.490644 -2.267838 0.651625 H -0.615846 -2.629481 0.704812 H -1.515836 -1.523563 1.271285 Water-30water-NPT-pos-1_04709 FINAL SINGLE POINT ENERGY -76.375353290668 Magnitude (Debye) : 1.84274 O -1.488652 -2.266696 0.651581 H -0.611671 -2.644467 0.678659 H -1.528584 -1.530743 1.289221 Water-30water-NPT-pos-1_04710 FINAL SINGLE POINT ENERGY -76.374635455126 Magnitude (Debye) : 1.81516 O -1.487194 -2.265160 0.651248 H -0.603812 -2.659351 0.653866 H -1.539768 -1.541916 1.305144 Water-30water-NPT-pos-1_04711 FINAL SINGLE POINT ENERGY -76.373855884235 Magnitude (Debye) : 1.79206 O -1.486070 -2.263394 0.650590 H -0.597182 -2.671189 0.631222 H -1.548129 -1.557982 1.318654 Water-30water-NPT-pos-1_04712 FINAL SINGLE POINT ENERGY -76.373449978331 Magnitude (Debye) : 1.77464 O -1.485119 -2.261635 0.649493 H -0.595769 -2.677576 0.611606 H -1.552808 -1.578287 1.330637 Water-30water-NPT-pos-1_04713 FINAL SINGLE POINT ENERGY -76.373623342317 Magnitude (Debye) : 1.76447 O -1.484303 -2.260094 0.647784 H -0.601075 -2.677492 0.595737 H -1.553437 -1.601044 1.342988 Water-30water-NPT-pos-1_04714 FINAL SINGLE POINT ENERGY -76.374169624977 Magnitude (Debye) : 1.76348 O -1.483735 -2.258872 0.645297 H -0.611617 -2.671623 0.583937 H -1.550084 -1.624220 1.357849 Water-30water-NPT-pos-1_04715 FINAL SINGLE POINT ENERGY -76.374656811329 Magnitude (Debye) : 1.77370 O -1.483675 -2.257898 0.641948 H -0.623193 -2.662215 0.576003 H -1.543086 -1.646588 1.376489 Water-30water-NPT-pos-1_04716 FINAL SINGLE POINT ENERGY -76.374935433232 Magnitude (Debye) : 1.79616 O -1.484445 -2.256942 0.637783 H -0.630245 -2.652320 0.571291 H -1.532901 -1.668342 1.398438 Water-30water-NPT-pos-1_04717 FINAL SINGLE POINT ENERGY -76.375240664761 Magnitude (Debye) : 1.82971 O -1.486271 -2.255736 0.632959 H -0.628605 -2.644367 0.569034 H -1.520067 -1.690790 1.421530 Water-30water-NPT-pos-1_04718 FINAL SINGLE POINT ENERGY -76.375544173684 Magnitude (Debye) : 1.87097 O -1.489106 -2.254137 0.627672 H -0.618297 -2.638808 0.568661 H -1.505262 -1.715441 1.442856 Water-30water-NPT-pos-1_04719 FINAL SINGLE POINT ENERGY -76.375484267988 Magnitude (Debye) : 1.91525 O -1.492626 -2.252191 0.622083 H -0.603711 -2.634131 0.569795 H -1.489377 -1.743172 1.459925 Water-30water-NPT-pos-1_04720 FINAL SINGLE POINT ENERGY -76.375042176202 Magnitude (Debye) : 1.95779 O -1.496398 -2.250069 0.616293 H -0.590908 -2.628180 0.571968 H -1.473525 -1.773826 1.471494 Water-30water-NPT-pos-1_04721 FINAL SINGLE POINT ENERGY -76.374561319661 Magnitude (Debye) : 1.99477 O -1.500060 -2.247971 0.610329 H -0.584694 -2.619457 0.574399 H -1.458955 -1.806261 1.477907 Water-30water-NPT-pos-1_04722 FINAL SINGLE POINT ENERGY -76.374240658091 Magnitude (Debye) : 2.02380 O -1.503423 -2.246057 0.604154 H -0.587052 -2.607730 0.575974 H -1.446930 -1.838677 1.480921 Water-30water-NPT-pos-1_04723 FINAL SINGLE POINT ENERGY -76.373933431473 Magnitude (Debye) : 2.04415 O -1.506492 -2.244395 0.597707 H -0.596731 -2.594078 0.575351 H -1.438615 -1.869141 1.482987 Water-30water-NPT-pos-1_04724 FINAL SINGLE POINT ENERGY -76.373453585865 Magnitude (Debye) : 2.05644 O -1.509448 -2.242939 0.590949 H -0.609617 -2.580587 0.571159 H -1.435014 -1.896159 1.486149 Water-30water-NPT-pos-1_04725 FINAL SINGLE POINT ENERGY -76.372982171795 Magnitude (Debye) : 2.06191 O -1.512563 -2.241550 0.583915 H -0.620075 -2.569685 0.562244 H -1.436917 -1.919057 1.491056 Water-30water-NPT-pos-1_04726 FINAL SINGLE POINT ENERGY -76.372980860649 Magnitude (Debye) : 2.06130 O -1.516051 -2.240071 0.576720 H -0.623545 -2.563093 0.547913 H -1.444786 -1.938005 1.496665 Water-30water-NPT-pos-1_04727 FINAL SINGLE POINT ENERGY -76.373492996142 Magnitude (Debye) : 2.05407 O -1.519915 -2.238432 0.569510 H -0.619285 -2.560843 0.528130 H -1.458601 -1.953694 1.500875 Water-30water-NPT-pos-1_04728 FINAL SINGLE POINT ENERGY -76.374044912651 Magnitude (Debye) : 2.03877 O -1.523932 -2.236682 0.562393 H -0.610874 -2.561219 0.503628 H -1.477773 -1.966929 1.501631 Water-30water-NPT-pos-1_04729 FINAL SINGLE POINT ENERGY -76.374393076019 Magnitude (Debye) : 2.01430 O -1.527793 -2.234954 0.555381 H -0.603922 -2.561713 0.475812 H -1.501207 -1.978321 1.497865 Water-30water-NPT-pos-1_04730 FINAL SINGLE POINT ENERGY -76.374729332419 Magnitude (Debye) : 1.98089 O -1.531269 -2.233390 0.548383 H -0.603211 -2.560141 0.446476 H -1.527494 -1.988166 1.489932 Water-30water-NPT-pos-1_04731 FINAL SINGLE POINT ENERGY -76.375242678296 Magnitude (Debye) : 1.94046 O -1.534304 -2.232079 0.541231 H -0.610969 -2.555335 0.417403 H -1.555135 -1.996471 1.479441 Water-30water-NPT-pos-1_04732 FINAL SINGLE POINT ENERGY -76.375737086736 Magnitude (Debye) : 1.89650 O -1.537037 -2.231034 0.533740 H -0.626253 -2.547374 0.390006 H -1.582716 -2.003114 1.468566 Water-30water-NPT-pos-1_04733 FINAL SINGLE POINT ENERGY -76.375803496138 Magnitude (Debye) : 1.85384 O -1.539776 -2.230169 0.525788 H -0.645075 -2.537513 0.365062 H -1.608962 -2.008054 1.459050 Water-30water-NPT-pos-1_04734 FINAL SINGLE POINT ENERGY -76.375328066240 Magnitude (Debye) : 1.81777 O -1.542938 -2.229320 0.517360 H -0.661457 -2.527734 0.342680 H -1.632716 -2.011485 1.451425 Water-30water-NPT-pos-1_04735 FINAL SINGLE POINT ENERGY -76.374762160244 Magnitude (Debye) : 1.79253 O -1.546895 -2.228310 0.508534 H -0.669898 -2.519839 0.322688 H -1.652884 -2.013831 1.444926 Water-30water-NPT-pos-1_04736 FINAL SINGLE POINT ENERGY -76.374487198820 Magnitude (Debye) : 1.78010 O -1.551786 -2.227040 0.499397 H -0.668520 -2.514379 0.305365 H -1.668469 -2.015595 1.438152 Water-30water-NPT-pos-1_04737 FINAL SINGLE POINT ENERGY -76.374325528121 Magnitude (Debye) : 1.78031 O -1.557447 -2.225538 0.489969 H -0.660260 -2.510325 0.291827 H -1.678699 -2.017160 1.429955 Water-30water-NPT-pos-1_04738 FINAL SINGLE POINT ENERGY -76.374147222249 Magnitude (Debye) : 1.79158 O -1.563525 -2.223913 0.480199 H -0.650814 -2.505840 0.283549 H -1.683186 -2.018662 1.420027 Water-30water-NPT-pos-1_04739 FINAL SINGLE POINT ENERGY -76.374235141256 Magnitude (Debye) : 1.81178 O -1.569672 -2.222285 0.470009 H -0.645472 -2.499352 0.281548 H -1.682031 -2.019957 1.408986 Water-30water-NPT-pos-1_04740 FINAL SINGLE POINT ENERGY -76.374801984887 Magnitude (Debye) : 1.83890 O -1.575671 -2.220729 0.459348 H -0.647094 -2.490201 0.285865 H -1.675814 -2.020701 1.398009 Water-30water-NPT-pos-1_04741 FINAL SINGLE POINT ENERGY -76.375589336319 Magnitude (Debye) : 1.87142 O -1.581476 -2.219255 0.448238 H -0.655389 -2.478807 0.295473 H -1.665507 -2.020495 1.388203 Water-30water-NPT-pos-1_04742 FINAL SINGLE POINT ENERGY -76.376015328222 Magnitude (Debye) : 1.90824 O -1.587210 -2.217798 0.436788 H -0.667092 -2.466520 0.308480 H -1.652360 -2.019028 1.379987 Water-30water-NPT-pos-1_04743 FINAL SINGLE POINT ENERGY -76.375765567020 Magnitude (Debye) : 1.94812 O -1.593085 -2.216239 0.425189 H -0.677101 -2.455178 0.322583 H -1.637819 -2.016141 1.372841 Water-30water-NPT-pos-1_04744 FINAL SINGLE POINT ENERGY -76.375099776035 Magnitude (Debye) : 1.98902 O -1.599258 -2.214456 0.413657 H -0.680890 -2.446374 0.335639 H -1.623450 -2.011790 1.365558 Water-30water-NPT-pos-1_04745 FINAL SINGLE POINT ENERGY -76.374312789592 Magnitude (Debye) : 2.02779 O -1.605671 -2.212389 0.402382 H -0.677279 -2.440739 0.346067 H -1.610833 -2.005959 1.356828 Water-30water-NPT-pos-1_04746 FINAL SINGLE POINT ENERGY -76.373387167563 Magnitude (Debye) : 2.06034 O -1.612023 -2.210063 0.391494 H -0.669242 -2.437786 0.352797 H -1.601423 -1.998570 1.345805 Water-30water-NPT-pos-1_04747 FINAL SINGLE POINT ENERGY -76.372434867390 Magnitude (Debye) : 2.08272 O -1.617898 -2.207562 0.381064 H -0.661957 -2.436439 0.355030 H -1.596399 -1.989432 1.332434 Water-30water-NPT-pos-1_04748 FINAL SINGLE POINT ENERGY -76.371898744155 Magnitude (Debye) : 2.09217 O -1.622954 -2.204978 0.371099 H -0.660066 -2.435700 0.352148 H -1.596562 -1.978253 1.317459 Water-30water-NPT-pos-1_04749 FINAL SINGLE POINT ENERGY -76.372121952163 Magnitude (Debye) : 2.08762 O -1.627020 -2.202379 0.361565 H -0.665946 -2.435050 0.343779 H -1.602259 -1.964715 1.302129 Water-30water-NPT-pos-1_04750 FINAL SINGLE POINT ENERGY -76.373015044605 Magnitude (Debye) : 2.06978 O -1.630145 -2.199789 0.352404 H -0.679107 -2.434602 0.329883 H -1.613400 -1.948614 1.287679 Water-30water-NPT-pos-1_04751 FINAL SINGLE POINT ENERGY -76.374090690494 Magnitude (Debye) : 2.04090 O -1.632568 -2.197169 0.343573 H -0.696327 -2.435056 0.310775 H -1.629480 -1.930031 1.274735 Water-30water-NPT-pos-1_04752 FINAL SINGLE POINT ENERGY -76.374924674859 Magnitude (Debye) : 2.00423 O -1.634659 -2.194422 0.335064 H -0.712600 -2.437464 0.287079 H -1.649606 -1.909447 1.262952 Water-30water-NPT-pos-1_04753 FINAL SINGLE POINT ENERGY -76.375485058245 Magnitude (Debye) : 1.96316 O -1.636787 -2.191420 0.326900 H -0.723198 -2.442713 0.259689 H -1.672522 -1.887727 1.251156 Water-30water-NPT-pos-1_04754 FINAL SINGLE POINT ENERGY -76.375785214894 Magnitude (Debye) : 1.92024 O -1.639151 -2.188074 0.319092 H -0.726334 -2.450798 0.229818 H -1.696682 -1.865928 1.237931 Water-30water-NPT-pos-1_04755 FINAL SINGLE POINT ENERGY -76.375587643580 Magnitude (Debye) : 1.87707 O -1.641708 -2.184382 0.311595 H -0.724336 -2.460444 0.199119 H -1.720386 -1.845038 1.222334 Water-30water-NPT-pos-1_04756 FINAL SINGLE POINT ENERGY -76.374835036985 Magnitude (Debye) : 1.83498 O -1.644262 -2.180432 0.304282 H -0.722074 -2.469515 0.169578 H -1.741980 -1.825742 1.204369 Water-30water-NPT-pos-1_04757 FINAL SINGLE POINT ENERGY -76.373937594011 Magnitude (Debye) : 1.79566 O -1.646623 -2.176347 0.296966 H -0.724175 -2.475896 0.143134 H -1.760060 -1.808300 1.185053 Water-30water-NPT-pos-1_04758 FINAL SINGLE POINT ENERGY -76.373378849916 Magnitude (Debye) : 1.76139 O -1.648728 -2.172240 0.289444 H -0.733016 -2.478238 0.121241 H -1.773601 -1.792586 1.166076 Water-30water-NPT-pos-1_04759 FINAL SINGLE POINT ENERGY -76.373253246968 Magnitude (Debye) : 1.73503 O -1.650682 -2.168175 0.281559 H -0.747930 -2.476346 0.104572 H -1.782001 -1.778288 1.149206 Water-30water-NPT-pos-1_04760 FINAL SINGLE POINT ENERGY -76.373264459057 Magnitude (Debye) : 1.71993 O -1.652759 -2.164129 0.273243 H -0.765262 -2.471223 0.092931 H -1.784999 -1.765191 1.135641 Water-30water-NPT-pos-1_04761 FINAL SINGLE POINT ENERGY -76.373253909219 Magnitude (Debye) : 1.71905 O -1.655327 -2.159995 0.264532 H -0.779391 -2.464733 0.085414 H -1.782557 -1.753390 1.125618 Water-30water-NPT-pos-1_04762 FINAL SINGLE POINT ENERGY -76.373520294684 Magnitude (Debye) : 1.73372 O -1.658707 -2.155631 0.255531 H -0.785125 -2.458732 0.080937 H -1.774799 -1.743306 1.118473 Water-30water-NPT-pos-1_04763 FINAL SINGLE POINT ENERGY -76.374209514482 Magnitude (Debye) : 1.76277 O -1.662973 -2.150953 0.246343 H -0.780796 -2.453930 0.078908 H -1.762033 -1.735482 1.113069 Water-30water-NPT-pos-1_04764 FINAL SINGLE POINT ENERGY -76.374872948894 Magnitude (Debye) : 1.80281 O -1.667885 -2.145984 0.237024 H -0.769505 -2.449454 0.079424 H -1.744819 -1.730339 1.108272 Water-30water-NPT-pos-1_04765 FINAL SINGLE POINT ENERGY -76.375155258316 Magnitude (Debye) : 1.84904 O -1.673010 -2.140824 0.227597 H -0.757160 -2.443591 0.082750 H -1.724022 -1.728018 1.103253 Water-30water-NPT-pos-1_04766 FINAL SINGLE POINT ENERGY -76.375212602816 Magnitude (Debye) : 1.89650 O -1.677926 -2.135585 0.218084 H -0.749347 -2.434919 0.088664 H -1.700807 -1.728336 1.097612 Water-30water-NPT-pos-1_04767 FINAL SINGLE POINT ENERGY -76.375295733330 Magnitude (Debye) : 1.94111 O -1.682353 -2.130345 0.208529 H -0.749235 -2.423009 0.096198 H -1.676588 -1.730823 1.091357 Water-30water-NPT-pos-1_04768 FINAL SINGLE POINT ENERGY -76.375292383286 Magnitude (Debye) : 1.98016 O -1.686207 -2.125127 0.199005 H -0.756796 -2.408610 0.103727 H -1.652943 -1.734809 1.084797 Water-30water-NPT-pos-1_04769 FINAL SINGLE POINT ENERGY -76.374859695892 Magnitude (Debye) : 2.01234 O -1.689595 -2.119900 0.189603 H -0.768917 -2.393475 0.109242 H -1.631510 -1.739547 1.078371 Water-30water-NPT-pos-1_04770 FINAL SINGLE POINT ENERGY -76.373971537205 Magnitude (Debye) : 2.03740 O -1.692746 -2.114579 0.180426 H -0.780398 -2.379893 0.110703 H -1.613853 -1.744337 1.072457 Water-30water-NPT-pos-1_04771 FINAL SINGLE POINT ENERGY -76.373168628088 Magnitude (Debye) : 2.05548 O -1.695883 -2.109071 0.171567 H -0.786194 -2.369880 0.106437 H -1.601300 -1.748632 1.067229 Water-30water-NPT-pos-1_04772 FINAL SINGLE POINT ENERGY -76.372940973683 Magnitude (Debye) : 2.06607 O -1.699059 -2.103335 0.163092 H -0.784284 -2.364267 0.095469 H -1.594771 -1.752092 1.062595 Water-30water-NPT-pos-1_04773 FINAL SINGLE POINT ENERGY -76.373140358250 Magnitude (Debye) : 2.06761 O -1.702088 -2.097410 0.155029 H -0.777012 -2.362317 0.077669 H -1.594644 -1.754583 1.058251 Water-30water-NPT-pos-1_04774 FINAL SINGLE POINT ENERGY -76.373447125742 Magnitude (Debye) : 2.05822 O -1.704647 -2.091397 0.147359 H -0.769545 -2.362210 0.053709 H -1.600719 -1.756136 1.053819 Water-30water-NPT-pos-1_04775 FINAL SINGLE POINT ENERGY -76.373891508102 Magnitude (Debye) : 2.03674 O -1.706456 -2.085415 0.140021 H -0.767024 -2.361925 0.024854 H -1.612268 -1.756870 1.049023 Water-30water-NPT-pos-1_04776 FINAL SINGLE POINT ENERGY -76.374613308529 Magnitude (Debye) : 2.00346 O -1.707407 -2.079565 0.132925 H -0.772480 -2.359935 -0.007313 H -1.628158 -1.756938 1.043790 Water-30water-NPT-pos-1_04777 FINAL SINGLE POINT ENERGY -76.375456949058 Magnitude (Debye) : 1.96039 O -1.707600 -2.073910 0.125972 H -0.785958 -2.355560 -0.041224 H -1.647008 -1.756509 1.038250 Water-30water-NPT-pos-1_04778 FINAL SINGLE POINT ENERGY -76.375969228909 Magnitude (Debye) : 1.91119 O -1.707334 -2.068459 0.119085 H -0.804538 -2.349041 -0.075647 H -1.667342 -1.755780 1.032591 Water-30water-NPT-pos-1_04779 FINAL SINGLE POINT ENERGY -76.375829314308 Magnitude (Debye) : 1.86072 O -1.707030 -2.063163 0.112219 H -0.823168 -2.341335 -0.109878 H -1.687690 -1.754992 1.026908 Water-30water-NPT-pos-1_04780 FINAL SINGLE POINT ENERGY -76.375233017518 Magnitude (Debye) : 1.81410 O -1.707107 -2.057943 0.105367 H -0.836591 -2.333527 -0.143609 H -1.706661 -1.754410 1.021145 Water-30water-NPT-pos-1_04781 FINAL SINGLE POINT ENERGY -76.374557268135 Magnitude (Debye) : 1.77553 O -1.707822 -2.052754 0.098509 H -0.841947 -2.326012 -0.176316 H -1.722981 -1.754256 1.015178 Water-30water-NPT-pos-1_04782 FINAL SINGLE POINT ENERGY -76.373872253399 Magnitude (Debye) : 1.74759 O -1.709171 -2.047625 0.091569 H -0.840254 -2.318014 -0.206635 H -1.735543 -1.754649 1.008951 Water-30water-NPT-pos-1_04783 FINAL SINGLE POINT ENERGY -76.373173802945 Magnitude (Debye) : 1.73136 O -1.710959 -2.042639 0.084415 H -0.835346 -2.307957 -0.232444 H -1.743450 -1.755573 1.002540 Water-30water-NPT-pos-1_04784 FINAL SINGLE POINT ENERGY -76.372757015376 Magnitude (Debye) : 1.72681 O -1.712956 -2.037890 0.076916 H -0.831381 -2.294317 -0.251662 H -1.746093 -1.756909 0.996100 Water-30water-NPT-pos-1_04785 FINAL SINGLE POINT ENERGY -76.372952862277 Magnitude (Debye) : 1.73351 O -1.715021 -2.033443 0.068994 H -0.830850 -2.276274 -0.263085 H -1.743216 -1.758501 0.989761 Water-30water-NPT-pos-1_04786 FINAL SINGLE POINT ENERGY -76.373710416540 Magnitude (Debye) : 1.75106 O -1.717155 -2.029319 0.060663 H -0.833737 -2.253939 -0.266828 H -1.734967 -1.760206 0.983544 Water-30water-NPT-pos-1_04787 FINAL SINGLE POINT ENERGY -76.374621250386 Magnitude (Debye) : 1.77911 O -1.719490 -2.025489 0.052028 H -0.837590 -2.228234 -0.264325 H -1.721889 -1.761908 0.977344 Water-30water-NPT-pos-1_04788 FINAL SINGLE POINT ENERGY -76.375343208275 Magnitude (Debye) : 1.81686 O -1.722221 -2.021891 0.043257 H -0.838488 -2.200479 -0.257911 H -1.704890 -1.763500 0.970961 Water-30water-NPT-pos-1_04789 FINAL SINGLE POINT ENERGY -76.375836817642 Magnitude (Debye) : 1.86248 O -1.725480 -2.018457 0.034528 H -0.833038 -2.171801 -0.250004 H -1.685183 -1.764870 0.964177 Water-30water-NPT-pos-1_04790 FINAL SINGLE POINT ENERGY -76.376036142088 Magnitude (Debye) : 1.91271 O -1.729197 -2.015147 0.025970 H -0.820669 -2.142695 -0.242272 H -1.664203 -1.765902 0.956827 Water-30water-NPT-pos-1_04791 FINAL SINGLE POINT ENERGY -76.375676368161 Magnitude (Debye) : 1.96300 O -1.733070 -2.011948 0.017651 H -0.804409 -2.113103 -0.235469 H -1.643502 -1.766491 0.948830 Water-30water-NPT-pos-1_04792 FINAL SINGLE POINT ENERGY -76.374743041248 Magnitude (Debye) : 2.00827 O -1.736668 -2.008852 0.009607 H -0.789300 -2.082898 -0.229979 H -1.624634 -1.766567 0.940209 Water-30water-NPT-pos-1_04793 FINAL SINGLE POINT ENERGY -76.373656894184 Magnitude (Debye) : 2.04413 O -1.739598 -2.005841 0.001879 H -0.779949 -2.052253 -0.226402 H -1.609032 -1.766102 0.931125 Water-30water-NPT-pos-1_04794 FINAL SINGLE POINT ENERGY -76.372902979267 Magnitude (Debye) : 2.06767 O -1.741624 -2.002893 -0.005479 H -0.778828 -2.021689 -0.225759 H -1.597888 -1.765114 0.921945 Water-30water-NPT-pos-1_04795 FINAL SINGLE POINT ENERGY -76.372673986157 Magnitude (Debye) : 2.07777 O -1.742712 -1.999990 -0.012408 H -0.785674 -1.991904 -0.229386 H -1.592034 -1.763652 0.913273 Water-30water-NPT-pos-1_04796 FINAL SINGLE POINT ENERGY -76.372849756784 Magnitude (Debye) : 2.07497 O -1.743017 -1.997126 -0.018846 H -0.797741 -1.963539 -0.238706 H -1.591862 -1.761805 0.905843 Water-30water-NPT-pos-1_04797 FINAL SINGLE POINT ENERGY -76.373312004597 Magnitude (Debye) : 2.06108 O -1.742816 -1.994305 -0.024737 H -0.810794 -1.936966 -0.254948 H -1.597286 -1.759705 0.900268 Water-30water-NPT-pos-1_04798 FINAL SINGLE POINT ENERGY -76.374055484692 Magnitude (Debye) : 2.03843 O -1.742390 -1.991538 -0.030032 H -0.820890 -1.912233 -0.278771 H -1.607757 -1.757538 0.896744 Water-30water-NPT-pos-1_04799 FINAL SINGLE POINT ENERGY -76.374930662876 Magnitude (Debye) : 2.00897 O -1.741898 -1.988828 -0.034713 H -0.826407 -1.889227 -0.309789 H -1.622314 -1.755523 0.894902 Water-30water-NPT-pos-1_04800 FINAL SINGLE POINT ENERGY -76.375525666215 Magnitude (Debye) : 1.97384 O -1.741317 -1.986166 -0.038815 H -0.828917 -1.867950 -0.346293 H -1.639653 -1.753849 0.893901 Water-30water-NPT-pos-1_04801 FINAL SINGLE POINT ENERGY -76.375525384452 Magnitude (Debye) : 1.93379 O -1.740505 -1.983534 -0.042435 H -0.832087 -1.848647 -0.385490 H -1.658230 -1.752609 0.892739 Water-30water-NPT-pos-1_04802 FINAL SINGLE POINT ENERGY -76.375071820370 Magnitude (Debye) : 1.88989 O -1.739329 -1.980919 -0.045706 H -0.839598 -1.831698 -0.424199 H -1.676394 -1.751727 0.890621 Water-30water-NPT-pos-1_04803 FINAL SINGLE POINT ENERGY -76.374548807701 Magnitude (Debye) : 1.84408 O -1.737757 -1.978338 -0.048768 H -0.853522 -1.817416 -0.459597 H -1.692539 -1.750958 0.887228 Water-30water-NPT-pos-1_04804 FINAL SINGLE POINT ENERGY -76.374178879400 Magnitude (Debye) : 1.79926 O -1.735894 -1.975846 -0.051738 H -0.873670 -1.805877 -0.489796 H -1.705254 -1.749925 0.882788 Water-30water-NPT-pos-1_04805 FINAL SINGLE POINT ENERGY -76.373876099199 Magnitude (Debye) : 1.75910 O -1.733973 -1.973531 -0.054673 H -0.897640 -1.796798 -0.514220 H -1.713433 -1.748200 0.877929 Water-30water-NPT-pos-1_04806 FINAL SINGLE POINT ENERGY -76.373477433466 Magnitude (Debye) : 1.72774 O -1.732308 -1.971496 -0.057558 H -0.921366 -1.789506 -0.533672 H -1.716329 -1.745399 0.873381 Water-30water-NPT-pos-1_04807 FINAL SINGLE POINT ENERGY -76.373052965924 Magnitude (Debye) : 1.70885 O -1.731221 -1.969841 -0.060303 H -0.940255 -1.783106 -0.549900 H -1.713512 -1.741263 0.869654 Water-30water-NPT-pos-1_04808 FINAL SINGLE POINT ENERGY -76.372915755934 Magnitude (Debye) : 1.70474 O -1.730933 -1.968627 -0.062804 H -0.950979 -1.776865 -0.564530 H -1.704817 -1.735714 0.866818 Water-30water-NPT-pos-1_04809 FINAL SINGLE POINT ENERGY -76.373154049235 Magnitude (Debye) : 1.71554 O -1.731464 -1.967857 -0.065009 H -0.953048 -1.770680 -0.577885 H -1.690308 -1.728861 0.864485 Water-30water-NPT-pos-1_04810 FINAL SINGLE POINT ENERGY -76.373545267522 Magnitude (Debye) : 1.73923 O -1.732635 -1.967469 -0.066952 H -0.948887 -1.765204 -0.588720 H -1.670279 -1.720979 0.861937 Water-30water-NPT-pos-1_04811 FINAL SINGLE POINT ENERGY -76.373945960056 Magnitude (Debye) : 1.77237 O -1.734167 -1.967370 -0.068705 H -0.942295 -1.761523 -0.595149 H -1.645276 -1.712462 0.858340 Water-30water-NPT-pos-1_04812 FINAL SINGLE POINT ENERGY -76.374446824624 Magnitude (Debye) : 1.81109 O -1.735794 -1.967470 -0.070314 H -0.936641 -1.760675 -0.595857 H -1.616123 -1.703774 0.852988 Water-30water-NPT-pos-1_04813 FINAL SINGLE POINT ENERGY -76.375082626592 Magnitude (Debye) : 1.85199 O -1.737338 -1.967712 -0.071771 H -0.933787 -1.763312 -0.590830 H -1.583894 -1.695395 0.845515 Water-30water-NPT-pos-1_04814 FINAL SINGLE POINT ENERGY -76.375660037300 Magnitude (Debye) : 1.89242 O -1.738729 -1.968072 -0.073004 H -0.933782 -1.769604 -0.581510 H -1.549856 -1.687769 0.836014 Water-30water-NPT-pos-1_04815 FINAL SINGLE POINT ENERGY -76.375883238131 Magnitude (Debye) : 1.93058 O -1.739987 -1.968559 -0.073894 H -0.935107 -1.779302 -0.570534 H -1.515383 -1.681274 0.825030 Water-30water-NPT-pos-1_04816 FINAL SINGLE POINT ENERGY -76.375642420369 Magnitude (Debye) : 1.96524 O -1.741179 -1.969190 -0.074299 H -0.935407 -1.791949 -0.561132 H -1.481849 -1.676192 0.813425 Water-30water-NPT-pos-1_04817 FINAL SINGLE POINT ENERGY -76.375143855274 Magnitude (Debye) : 1.99537 O -1.742350 -1.969975 -0.074104 H -0.932724 -1.807181 -0.556209 H -1.450542 -1.672716 0.802152 Water-30water-NPT-pos-1_04818 FINAL SINGLE POINT ENERGY -76.374643769580 Magnitude (Debye) : 2.01963 O -1.743446 -1.970900 -0.073265 H -0.926810 -1.824974 -0.557422 H -1.422579 -1.670923 0.792042 Water-30water-NPT-pos-1_04819 FINAL SINGLE POINT ENERGY -76.374223335901 Magnitude (Debye) : 2.03619 O -1.744291 -1.971929 -0.071825 H -0.919601 -1.845604 -0.564796 H -1.398793 -1.670756 0.783668 Water-30water-NPT-pos-1_04820 FINAL SINGLE POINT ENERGY -76.373921494158 Magnitude (Debye) : 2.04311 O -1.744647 -1.973034 -0.069893 H -0.914403 -1.869329 -0.577079 H -1.379644 -1.672011 0.777335 Water-30water-NPT-pos-1_04821 FINAL SINGLE POINT ENERGY -76.373874940182 Magnitude (Debye) : 2.03901 O -1.744310 -1.974211 -0.067600 H -0.914455 -1.896079 -0.592496 H -1.365176 -1.674352 0.773154 Water-30water-NPT-pos-1_04822 FINAL SINGLE POINT ENERGY -76.374203492867 Magnitude (Debye) : 2.02352 O -1.743183 -1.975495 -0.065061 H -0.921809 -1.925362 -0.609391 H -1.355019 -1.677357 0.771122 Water-30water-NPT-pos-1_04823 FINAL SINGLE POINT ENERGY -76.374847332960 Magnitude (Debye) : 1.99749 O -1.741299 -1.976946 -0.062353 H -0.936807 -1.956386 -0.626638 H -1.348461 -1.680592 0.771136 Water-30water-NPT-pos-1_04824 FINAL SINGLE POINT ENERGY -76.375528851382 Magnitude (Debye) : 1.96288 O -1.738812 -1.978627 -0.059497 H -0.958089 -1.988271 -0.643869 H -1.344562 -1.683675 0.772940 Water-30water-NPT-pos-1_04825 FINAL SINGLE POINT ENERGY -76.375934344412 Magnitude (Debye) : 1.92257 O -1.735960 -1.980588 -0.056457 H -0.983009 -2.020248 -0.661446 H -1.342306 -1.686350 0.776052 Water-30water-NPT-pos-1_04826 FINAL SINGLE POINT ENERGY -76.375915682834 Magnitude (Debye) : 1.87996 O -1.733008 -1.982853 -0.053162 H -1.008482 -2.051750 -0.680100 H -1.340694 -1.688511 0.779745 Water-30water-NPT-pos-1_04827 FINAL SINGLE POINT ENERGY -76.375536996630 Magnitude (Debye) : 1.83841 O -1.730175 -1.985426 -0.049553 H -1.032099 -2.082367 -0.700211 H -1.338790 -1.690191 0.783129 Water-30water-NPT-pos-1_04828 FINAL SINGLE POINT ENERGY -76.374893281719 Magnitude (Debye) : 1.80072 O -1.727584 -1.988301 -0.045643 H -1.052970 -2.111673 -0.721053 H -1.335680 -1.691482 0.785352 Water-30water-NPT-pos-1_04829 FINAL SINGLE POINT ENERGY -76.374083919844 Magnitude (Debye) : 1.76899 O -1.725268 -1.991487 -0.041538 H -1.071669 -2.139073 -0.740690 H -1.330454 -1.692446 0.785799 Water-30water-NPT-pos-1_04830 FINAL SINGLE POINT ENERGY -76.373305345147 Magnitude (Debye) : 1.74470 O -1.723224 -1.995010 -0.037392 H -1.089384 -2.163831 -0.756677 H -1.322233 -1.693076 0.784199 Water-30water-NPT-pos-1_04831 FINAL SINGLE POINT ENERGY -76.372822612756 Magnitude (Debye) : 1.72892 O -1.721464 -1.998905 -0.033346 H -1.106960 -2.185265 -0.767083 H -1.310252 -1.693317 0.780545 Water-30water-NPT-pos-1_04832 FINAL SINGLE POINT ENERGY -76.372785478402 Magnitude (Debye) : 1.72250 O -1.720043 -2.003189 -0.029461 H -1.124351 -2.202978 -0.771233 H -1.294004 -1.693146 0.774895 Water-30water-NPT-pos-1_04833 FINAL SINGLE POINT ENERGY -76.373121562199 Magnitude (Debye) : 1.72616 O -1.719045 -2.007842 -0.025692 H -1.140544 -2.217021 -0.769997 H -1.273373 -1.692650 0.767170 Water-30water-NPT-pos-1_04834 FINAL SINGLE POINT ENERGY -76.373639169484 Magnitude (Debye) : 1.74031 O -1.718559 -2.012806 -0.021897 H -1.153868 -2.227904 -0.765599 H -1.248720 -1.692062 0.757084 Water-30water-NPT-pos-1_04835 FINAL SINGLE POINT ENERGY -76.374221743330 Magnitude (Debye) : 1.76464 O -1.718648 -2.018000 -0.017887 H -1.162627 -2.236412 -0.760883 H -1.220845 -1.691733 0.744236 Water-30water-NPT-pos-1_04836 FINAL SINGLE POINT ENERGY -76.374844191883 Magnitude (Debye) : 1.79787 O -1.719303 -2.023346 -0.013514 H -1.165947 -2.243241 -0.758166 H -1.190843 -1.692027 0.728318 Water-30water-NPT-pos-1_04837 FINAL SINGLE POINT ENERGY -76.375397511290 Magnitude (Debye) : 1.83765 O -1.720410 -2.028802 -0.008748 H -1.164432 -2.248652 -0.758214 H -1.159893 -1.693209 0.709329 Water-30water-NPT-pos-1_04838 FINAL SINGLE POINT ENERGY -76.375680475176 Magnitude (Debye) : 1.88078 O -1.721765 -2.034367 -0.003691 H -1.160157 -2.252415 -0.760127 H -1.129088 -1.695345 0.687699 Water-30water-NPT-pos-1_04839 FINAL SINGLE POINT ENERGY -76.375609714190 Magnitude (Debye) : 1.92366 O -1.723129 -2.040067 0.001484 H -1.155945 -2.254088 -0.762178 H -1.099347 -1.698307 0.664269 Water-30water-NPT-pos-1_04840 FINAL SINGLE POINT ENERGY -76.375291283294 Magnitude (Debye) : 1.96290 O -1.724285 -2.045939 0.006607 H -1.154428 -2.253381 -0.762948 H -1.071419 -1.701835 0.640179 Water-30water-NPT-pos-1_04841 FINAL SINGLE POINT ENERGY -76.374895674083 Magnitude (Debye) : 1.99580 O -1.725079 -2.051999 0.011571 H -1.157377 -2.250395 -0.762073 H -1.045934 -1.705642 0.616698 Water-30water-NPT-pos-1_04842 FINAL SINGLE POINT ENERGY -76.374509274186 Magnitude (Debye) : 2.02062 O -1.725423 -2.058231 0.016354 H -1.165439 -2.245655 -0.760477 H -1.023459 -1.709500 0.595076 Water-30water-NPT-pos-1_04843 FINAL SINGLE POINT ENERGY -76.374164072414 Magnitude (Debye) : 2.03649 O -1.725296 -2.064590 0.021017 H -1.178235 -2.239992 -0.760179 H -1.004526 -1.713310 0.576412 Water-30water-NPT-pos-1_04844 FINAL SINGLE POINT ENERGY -76.373948365269 Magnitude (Debye) : 2.04331 O -1.724720 -2.071019 0.025661 H -1.194777 -2.234291 -0.763669 H -0.989588 -1.717110 0.561566 Water-30water-NPT-pos-1_04845 FINAL SINGLE POINT ENERGY -76.373995872764 Magnitude (Debye) : 2.04139 O -1.723730 -2.077468 0.030372 H -1.214106 -2.229188 -0.772916 H -0.978913 -1.721045 0.551091 Water-30water-NPT-pos-1_04846 FINAL SINGLE POINT ENERGY -76.374319063554 Magnitude (Debye) : 2.03116 O -1.722344 -2.083917 0.035151 H -1.235865 -2.224837 -0.788316 H -0.972441 -1.725285 0.545192 Water-30water-NPT-pos-1_04847 FINAL SINGLE POINT ENERGY -76.374723007703 Magnitude (Debye) : 2.01308 O -1.720566 -2.090379 0.039892 H -1.260386 -2.220880 -0.808242 H -0.969682 -1.729928 0.543754 Water-30water-NPT-pos-1_04848 FINAL SINGLE POINT ENERGY -76.374997352224 Magnitude (Debye) : 1.98777 O -1.718414 -2.096895 0.044406 H -1.288208 -2.216639 -0.829549 H -0.969758 -1.734951 0.546389 Water-30water-NPT-pos-1_04849 FINAL SINGLE POINT ENERGY -76.375106626292 Magnitude (Debye) : 1.95627 O -1.715948 -2.103516 0.048495 H -1.319442 -2.211401 -0.848718 H -0.971580 -1.740249 0.552491 Water-30water-NPT-pos-1_04850 FINAL SINGLE POINT ENERGY -76.375140950867 Magnitude (Debye) : 1.92020 O -1.713272 -2.110278 0.052027 H -1.353409 -2.204630 -0.862988 H -0.974126 -1.745737 0.561265 Water-30water-NPT-pos-1_04851 FINAL SINGLE POINT ENERGY -76.375142593961 Magnitude (Debye) : 1.88180 O -1.710519 -2.117188 0.054981 H -1.388645 -2.196071 -0.871102 H -0.976684 -1.751458 0.571729 Water-30water-NPT-pos-1_04852 FINAL SINGLE POINT ENERGY -76.375049675553 Magnitude (Debye) : 1.84383 O -1.707822 -2.124224 0.057464 H -1.423144 -2.185737 -0.873589 H -0.978975 -1.757630 0.582745 Water-30water-NPT-pos-1_04853 FINAL SINGLE POINT ENERGY -76.374769213929 Magnitude (Debye) : 1.80940 O -1.705305 -2.131346 0.059689 H -1.454739 -2.173803 -0.872595 H -0.981068 -1.764593 0.593134 Water-30water-NPT-pos-1_04854 FINAL SINGLE POINT ENERGY -76.374364210433 Magnitude (Debye) : 1.78149 O -1.703072 -2.138521 0.061915 H -1.481528 -2.160465 -0.871124 H -0.983144 -1.772663 0.601863 Water-30water-NPT-pos-1_04855 FINAL SINGLE POINT ENERGY -76.374024367009 Magnitude (Debye) : 1.76247 O -1.701207 -2.145736 0.064345 H -1.502213 -2.145840 -0.871733 H -0.985219 -1.781948 0.608237 Water-30water-NPT-pos-1_04856 FINAL SINGLE POINT ENERGY -76.373860110689 Magnitude (Debye) : 1.75376 O -1.699773 -2.153003 0.067035 H -1.516249 -2.129983 -0.875181 H -0.986945 -1.792222 0.612039 Water-30water-NPT-pos-1_04857 FINAL SINGLE POINT ENERGY -76.373819195471 Magnitude (Debye) : 1.75568 O -1.698813 -2.160345 0.069867 H -1.523741 -2.113031 -0.880008 H -0.987624 -1.802943 0.613527 Water-30water-NPT-pos-1_04858 FINAL SINGLE POINT ENERGY -76.373871357573 Magnitude (Debye) : 1.76743 O -1.698356 -2.167778 0.072617 H -1.525196 -2.095335 -0.883407 H -0.986436 -1.813437 0.613270 Water-30water-NPT-pos-1_04859 FINAL SINGLE POINT ENERGY -76.374107292770 Magnitude (Debye) : 1.78742 O -1.698401 -2.175298 0.075071 H -1.521300 -2.077481 -0.882686 H -0.982852 -1.823186 0.611885 Water-30water-NPT-pos-1_04860 FINAL SINGLE POINT ENERGY -76.374575615581 Magnitude (Debye) : 1.81362 O -1.698896 -2.182862 0.077109 H -1.512802 -2.060157 -0.876415 H -0.976994 -1.832080 0.609793 Water-30water-NPT-pos-1_04861 FINAL SINGLE POINT ENERGY -76.375156301378 Magnitude (Debye) : 1.84386 O -1.699737 -2.190402 0.078741 H -1.500463 -2.044001 -0.864922 H -0.969745 -1.840497 0.607179 Water-30water-NPT-pos-1_04862 FINAL SINGLE POINT ENERGY -76.375621448754 Magnitude (Debye) : 1.87595 O -1.700790 -2.197837 0.080092 H -1.484994 -2.029482 -0.850187 H -0.962500 -1.849164 0.604143 Water-30water-NPT-pos-1_04863 FINAL SINGLE POINT ENERGY -76.375837275549 Magnitude (Debye) : 1.90775 O -1.701930 -2.205103 0.081335 H -1.467033 -2.016889 -0.835173 H -0.956691 -1.858888 0.600952 Water-30water-NPT-pos-1_04864 FINAL SINGLE POINT ENERGY -76.375826931963 Magnitude (Debye) : 1.93721 O -1.703059 -2.212152 0.082609 H -1.447204 -2.006442 -0.822681 H -0.953323 -1.870269 0.598236 Water-30water-NPT-pos-1_04865 FINAL SINGLE POINT ENERGY -76.375669089642 Magnitude (Debye) : 1.96250 O -1.704118 -2.218950 0.083938 H -1.426289 -1.998506 -0.814184 H -0.952677 -1.883529 0.597023 Water-30water-NPT-pos-1_04866 FINAL SINGLE POINT ENERGY -76.375392372574 Magnitude (Debye) : 1.98199 O -1.705077 -2.225467 0.085219 H -1.405360 -1.993725 -0.809341 H -0.954315 -1.898488 0.598593 Water-30water-NPT-pos-1_04867 FINAL SINGLE POINT ENERGY -76.375068410722 Magnitude (Debye) : 1.99434 O -1.705918 -2.231674 0.086263 H -1.385691 -1.992925 -0.806468 H -0.957378 -1.914722 0.604194 Water-30water-NPT-pos-1_04868 FINAL SINGLE POINT ENERGY -76.374862512456 Magnitude (Debye) : 1.99866 O -1.706628 -2.237549 0.086892 H -1.368466 -1.996831 -0.803564 H -0.961092 -1.931803 0.614681 Water-30water-NPT-pos-1_04869 FINAL SINGLE POINT ENERGY -76.374910883349 Magnitude (Debye) : 1.99458 O -1.707174 -2.243073 0.087012 H -1.354454 -2.005801 -0.799219 H -0.965266 -1.949531 0.630189 Water-30water-NPT-pos-1_04870 FINAL SINGLE POINT ENERGY -76.375179332657 Magnitude (Debye) : 1.98232 O -1.707510 -2.248236 0.086659 H -1.343783 -2.019691 -0.793150 H -0.970468 -1.968007 0.650010 Water-30water-NPT-pos-1_04871 FINAL SINGLE POINT ENERGY -76.375490669879 Magnitude (Debye) : 1.96274 O -1.707598 -2.253051 0.085990 H -1.335854 -2.037886 -0.786298 H -0.977798 -1.987526 0.672733 Water-30water-NPT-pos-1_04872 FINAL SINGLE POINT ENERGY -76.375687664728 Magnitude (Debye) : 1.93726 O -1.707436 -2.257556 0.085241 H -1.329437 -2.059464 -0.780502 H -0.988354 -2.008356 0.696608 Water-30water-NPT-pos-1_04873 FINAL SINGLE POINT ENERGY -76.375748242713 Magnitude (Debye) : 1.90780 O -1.707080 -2.261812 0.084644 H -1.322999 -2.083476 -0.777714 H -1.002707 -2.030521 0.719983 Water-30water-NPT-pos-1_04874 FINAL SINGLE POINT ENERGY -76.375696442452 Magnitude (Debye) : 1.87656 O -1.706626 -2.265881 0.084334 H -1.315218 -2.109244 -0.778901 H -1.020549 -2.053687 0.741682 Water-30water-NPT-pos-1_04875 FINAL SINGLE POINT ENERGY -76.375470270331 Magnitude (Debye) : 1.84590 O -1.706192 -2.269818 0.084287 H -1.305442 -2.136479 -0.783253 H -1.040647 -2.077191 0.761224 Water-30water-NPT-pos-1_04876 FINAL SINGLE POINT ENERGY -76.375006960787 Magnitude (Debye) : 1.81813 O -1.705893 -2.273665 0.084331 H -1.293789 -2.165157 -0.788316 H -1.061085 -2.100221 0.778831 Water-30water-NPT-pos-1_04877 FINAL SINGLE POINT ENERGY -76.374425828320 Magnitude (Debye) : 1.79540 O -1.705828 -2.277463 0.084231 H -1.280848 -2.195278 -0.791003 H -1.079820 -2.122059 0.795113 Water-30water-NPT-pos-1_04878 FINAL SINGLE POINT ENERGY -76.373996715199 Magnitude (Debye) : 1.77939 O -1.706063 -2.281243 0.083806 H -1.267228 -2.226696 -0.788808 H -1.095331 -2.142283 0.810500 Water-30water-NPT-pos-1_04879 FINAL SINGLE POINT ENERGY -76.373888686596 Magnitude (Debye) : 1.77136 O -1.706617 -2.285020 0.083010 H -1.253194 -2.259128 -0.780643 H -1.107075 -2.160827 0.824745 Water-30water-NPT-pos-1_04880 FINAL SINGLE POINT ENERGY -76.374053989730 Magnitude (Debye) : 1.77207 O -1.707478 -2.288795 0.081953 H -1.238481 -2.292266 -0.767109 H -1.115481 -2.177882 0.836873 Water-30water-NPT-pos-1_04881 FINAL SINGLE POINT ENERGY -76.374363275327 Magnitude (Debye) : 1.78161 O -1.708626 -2.292557 0.080849 H -1.222341 -2.325889 -0.750212 H -1.121542 -2.193735 0.845646 Water-30water-NPT-pos-1_04882 FINAL SINGLE POINT ENERGY -76.374764457792 Magnitude (Debye) : 1.79922 O -1.710052 -2.296286 0.079919 H -1.203876 -2.359928 -0.732526 H -1.126287 -2.208612 0.850232 Water-30water-NPT-pos-1_04883 FINAL SINGLE POINT ENERGY -76.375231944854 Magnitude (Debye) : 1.82345 O -1.711746 -2.299969 0.079289 H -1.182667 -2.394400 -0.715987 H -1.130353 -2.222574 0.850707 Water-30water-NPT-pos-1_04884 FINAL SINGLE POINT ENERGY -76.375620811085 Magnitude (Debye) : 1.85229 O -1.713668 -2.303604 0.078918 H -1.159379 -2.429239 -0.700996 H -1.133810 -2.235495 0.848193 Water-30water-NPT-pos-1_04885 FINAL SINGLE POINT ENERGY -76.375751261952 Magnitude (Debye) : 1.88332 O -1.715732 -2.307219 0.078623 H -1.135874 -2.464103 -0.686480 H -1.136277 -2.247117 0.844583 Water-30water-NPT-pos-1_04886 FINAL SINGLE POINT ENERGY -76.375625366445 Magnitude (Debye) : 1.91384 O -1.717821 -2.310864 0.078183 H -1.114652 -2.498371 -0.670807 H -1.137316 -2.257140 0.841890 Water-30water-NPT-pos-1_04887 FINAL SINGLE POINT ENERGY -76.375429744265 Magnitude (Debye) : 1.94130 O -1.719796 -2.314599 0.077447 H -1.098009 -2.531335 -0.652831 H -1.136935 -2.265301 0.841495 Water-30water-NPT-pos-1_04888 FINAL SINGLE POINT ENERGY -76.375312893682 Magnitude (Debye) : 1.96354 O -1.721521 -2.318468 0.076403 H -1.087354 -2.562455 -0.632521 H -1.135895 -2.271405 0.843684 Water-30water-NPT-pos-1_04889 FINAL SINGLE POINT ENERGY -76.375263397444 Magnitude (Debye) : 1.97899 O -1.722891 -2.322488 0.075188 H -1.082840 -2.591570 -0.611082 H -1.135588 -2.275305 0.847740 Water-30water-NPT-pos-1_04890 FINAL SINGLE POINT ENERGY -76.375216444937 Magnitude (Debye) : 1.98680 O -1.723870 -2.326637 0.074026 H -1.083330 -2.619017 -0.590697 H -1.137573 -2.276885 0.852484 Water-30water-NPT-pos-1_04891 FINAL SINGLE POINT ENERGY -76.375202090063 Magnitude (Debye) : 1.98692 O -1.724501 -2.330867 0.073157 H -1.086802 -2.645546 -0.573953 H -1.143021 -2.276044 0.856892 Water-30water-NPT-pos-1_04892 FINAL SINGLE POINT ENERGY -76.375335516312 Magnitude (Debye) : 1.97988 O -1.724880 -2.335129 0.072748 H -1.091195 -2.671954 -0.562958 H -1.152324 -2.272689 0.860518 Water-30water-NPT-pos-1_04893 FINAL SINGLE POINT ENERGY -76.375607185578 Magnitude (Debye) : 1.96654 O -1.725109 -2.339400 0.072822 H -1.095403 -2.698551 -0.558398 H -1.164958 -2.266737 0.863636 Water-30water-NPT-pos-1_04894 FINAL SINGLE POINT ENERGY -76.375809573730 Magnitude (Debye) : 1.94783 O -1.725251 -2.343708 0.073254 H -1.099719 -2.724802 -0.559159 H -1.179631 -2.258129 0.867081 Water-30water-NPT-pos-1_04895 FINAL SINGLE POINT ENERGY -76.375771985669 Magnitude (Debye) : 1.92468 O -1.725338 -2.348126 0.073825 H -1.105388 -2.749460 -0.562818 H -1.194699 -2.246888 0.871803 Water-30water-NPT-pos-1_04896 FINAL SINGLE POINT ENERGY -76.375551692398 Magnitude (Debye) : 1.89809 O -1.725389 -2.352732 0.074333 H -1.113655 -2.771099 -0.566656 H -1.208723 -2.233188 0.878235 Water-30water-NPT-pos-1_04897 FINAL SINGLE POINT ENERGY -76.375297456385 Magnitude (Debye) : 1.86931 O -1.725424 -2.357566 0.074680 H -1.124963 -2.788686 -0.568553 H -1.220917 -2.217429 0.885808 Water-30water-NPT-pos-1_04898 FINAL SINGLE POINT ENERGY -76.375054061063 Magnitude (Debye) : 1.84003 O -1.725482 -2.362596 0.074906 H -1.138583 -2.801961 -0.567527 H -1.231213 -2.200246 0.892941 Water-30water-NPT-pos-1_04899 FINAL SINGLE POINT ENERGY -76.374766027015 Magnitude (Debye) : 1.81250 O -1.725638 -2.367721 0.075167 H -1.152639 -2.811562 -0.563896 H -1.239953 -2.182436 0.897590 Water-30water-NPT-pos-1_04900 FINAL SINGLE POINT ENERGY -76.374445801074 Magnitude (Debye) : 1.78925 O -1.726021 -2.372799 0.075669 H -1.164507 -2.818852 -0.559062 H -1.247449 -2.164764 0.898046 Water-30water-NPT-pos-1_04901 FINAL SINGLE POINT ENERGY -76.374232912054 Magnitude (Debye) : 1.77280 O -1.726790 -2.377696 0.076576 H -1.171585 -2.825384 -0.554800 H -1.253642 -2.147754 0.893586 Water-30water-NPT-pos-1_04902 FINAL SINGLE POINT ENERGY -76.374242214924 Magnitude (Debye) : 1.76529 O -1.728081 -2.382342 0.077929 H -1.172265 -2.832106 -0.552178 H -1.257946 -2.131511 0.884750 Water-30water-NPT-pos-1_04903 FINAL SINGLE POINT ENERGY -76.374390595736 Magnitude (Debye) : 1.76807 O -1.729957 -2.386767 0.079607 H -1.166603 -2.838775 -0.550767 H -1.259348 -2.115698 0.873141 Water-30water-NPT-pos-1_04904 FINAL SINGLE POINT ENERGY -76.374545012612 Magnitude (Debye) : 1.78118 O -1.732388 -2.391084 0.081383 H -1.156173 -2.844098 -0.548810 H -1.256792 -2.099711 0.860737 Water-30water-NPT-pos-1_04905 FINAL SINGLE POINT ENERGY -76.374733615580 Magnitude (Debye) : 1.80328 O -1.735268 -2.395419 0.083042 H -1.143266 -2.846467 -0.544194 H -1.249750 -2.083038 0.848942 Water-30water-NPT-pos-1_04906 FINAL SINGLE POINT ENERGY -76.375032162943 Magnitude (Debye) : 1.83207 O -1.738430 -2.399839 0.084494 H -1.129962 -2.844749 -0.535469 H -1.238716 -2.065620 0.837879 Water-30water-NPT-pos-1_04907 FINAL SINGLE POINT ENERGY -76.375372003649 Magnitude (Debye) : 1.86492 O -1.741686 -2.404316 0.085806 H -1.117513 -2.838752 -0.522429 H -1.225264 -2.047961 0.826473 Water-30water-NPT-pos-1_04908 FINAL SINGLE POINT ENERGY -76.375588867261 Magnitude (Debye) : 1.89927 O -1.744868 -2.408734 0.087159 H -1.106093 -2.829316 -0.506211 H -1.211614 -2.030893 0.813239 Water-30water-NPT-pos-1_04909 FINAL SINGLE POINT ENERGY -76.375600424634 Magnitude (Debye) : 1.93288 O -1.747875 -2.412941 0.088769 H -1.094927 -2.818081 -0.488985 H -1.199973 -2.015160 0.797232 Water-30water-NPT-pos-1_04910 FINAL SINGLE POINT ENERGY -76.375438900771 Magnitude (Debye) : 1.96392 O -1.750674 -2.416804 0.090802 H -1.082868 -2.806944 -0.473269 H -1.191949 -2.001022 0.778624 Water-30water-NPT-pos-1_04911 FINAL SINGLE POINT ENERGY -76.375185145698 Magnitude (Debye) : 1.99100 O -1.753260 -2.420265 0.093309 H -1.069312 -2.797388 -0.460995 H -1.188223 -1.988023 0.758793 Water-30water-NPT-pos-1_04912 FINAL SINGLE POINT ENERGY -76.374842409689 Magnitude (Debye) : 2.01292 O -1.755610 -2.423356 0.096199 H -1.054964 -2.790025 -0.452820 H -1.188530 -1.975031 0.739998 Water-30water-NPT-pos-1_04913 FINAL SINGLE POINT ENERGY -76.374436219309 Magnitude (Debye) : 2.02839 O -1.757656 -2.426180 0.099285 H -1.041830 -2.784645 -0.448110 H -1.192008 -1.960593 0.724707 Water-30water-NPT-pos-1_04914 FINAL SINGLE POINT ENERGY -76.374147750468 Magnitude (Debye) : 2.03607 O -1.759295 -2.428849 0.102376 H -1.032388 -2.780649 -0.445532 H -1.197855 -1.943553 0.714748 Water-30water-NPT-pos-1_04915 FINAL SINGLE POINT ENERGY -76.374165040512 Magnitude (Debye) : 2.03479 O -1.760416 -2.431406 0.105364 H -1.028543 -2.777527 -0.443777 H -1.205961 -1.923657 0.710612 Water-30water-NPT-pos-1_04916 FINAL SINGLE POINT ENERGY -76.374476857669 Magnitude (Debye) : 2.02384 O -1.760928 -2.433801 0.108270 H -1.030888 -2.775149 -0.442062 H -1.217064 -1.901812 0.711329 Water-30water-NPT-pos-1_04917 FINAL SINGLE POINT ENERGY -76.374916327765 Magnitude (Debye) : 2.00328 O -1.760817 -2.435895 0.111217 H -1.038454 -2.773848 -0.440361 H -1.232291 -1.879775 0.715005 Water-30water-NPT-pos-1_04918 FINAL SINGLE POINT ENERGY -76.375335910861 Magnitude (Debye) : 1.97417 O -1.760171 -2.437524 0.114375 H -1.048957 -2.774296 -0.439328 H -1.252420 -1.859470 0.719615 Water-30water-NPT-pos-1_04919 FINAL SINGLE POINT ENERGY -76.375685869045 Magnitude (Debye) : 1.93849 O -1.759181 -2.438561 0.117893 H -1.059533 -2.777199 -0.439895 H -1.277339 -1.842270 0.723699 Water-30water-NPT-pos-1_04920 FINAL SINGLE POINT ENERGY -76.375907315742 Magnitude (Debye) : 1.89895 O -1.758072 -2.438971 0.121827 H -1.067830 -2.782822 -0.442546 H -1.305857 -1.828519 0.726776 Water-30water-NPT-pos-1_04921 FINAL SINGLE POINT ENERGY -76.375834288038 Magnitude (Debye) : 1.85862 O -1.757042 -2.438840 0.126093 H -1.072910 -2.790614 -0.446652 H -1.335899 -1.817399 0.729411 Water-30water-NPT-pos-1_04922 FINAL SINGLE POINT ENERGY -76.375343976328 Magnitude (Debye) : 1.82047 O -1.756211 -2.438352 0.130487 H -1.075344 -2.799206 -0.450395 H -1.365024 -1.807280 0.732870 Water-30water-NPT-pos-1_04923 FINAL SINGLE POINT ENERGY -76.374596514709 Magnitude (Debye) : 1.78694 O -1.755636 -2.437717 0.134773 H -1.076457 -2.806869 -0.451420 H -1.391114 -1.796552 0.738378 Water-30water-NPT-pos-1_04924 FINAL SINGLE POINT ENERGY -76.373909662710 Magnitude (Debye) : 1.75980 O -1.755326 -2.437062 0.138798 H -1.077321 -2.812121 -0.447729 H -1.412988 -1.784622 0.746244 Water-30water-NPT-pos-1_04925 FINAL SINGLE POINT ENERGY -76.373447251909 Magnitude (Debye) : 1.74033 O -1.755284 -2.436375 0.142553 H -1.078063 -2.814189 -0.438346 H -1.430523 -1.772391 0.755482 Water-30water-NPT-pos-1_04926 FINAL SINGLE POINT ENERGY -76.373206749532 Magnitude (Debye) : 1.72957 O -1.755536 -2.435520 0.146165 H -1.077642 -2.813204 -0.423541 H -1.444272 -1.761803 0.764281 Water-30water-NPT-pos-1_04927 FINAL SINGLE POINT ENERGY -76.373209442304 Magnitude (Debye) : 1.72821 O -1.756154 -2.434307 0.149819 H -1.074113 -2.810087 -0.404622 H -1.454909 -1.754811 0.770951 Water-30water-NPT-pos-1_04928 FINAL SINGLE POINT ENERGY -76.373536460254 Magnitude (Debye) : 1.73654 O -1.757242 -2.432594 0.153660 H -1.065381 -2.806115 -0.383261 H -1.462844 -1.752432 0.774761 Water-30water-NPT-pos-1_04929 FINAL SINGLE POINT ENERGY -76.374143523713 Magnitude (Debye) : 1.75444 O -1.758872 -2.430349 0.157713 H -1.050323 -2.802268 -0.360566 H -1.468064 -1.754242 0.776327 Water-30water-NPT-pos-1_04930 FINAL SINGLE POINT ENERGY -76.374767589078 Magnitude (Debye) : 1.78129 O -1.761024 -2.427673 0.161850 H -1.029681 -2.798734 -0.336471 H -1.470204 -1.758472 0.777493 Water-30water-NPT-pos-1_04931 FINAL SINGLE POINT ENERGY -76.375188255849 Magnitude (Debye) : 1.81549 O -1.763570 -2.424751 0.165846 H -1.006026 -2.794960 -0.309959 H -1.468855 -1.762739 0.780652 Water-30water-NPT-pos-1_04932 FINAL SINGLE POINT ENERGY -76.375446789048 Magnitude (Debye) : 1.85432 O -1.766301 -2.421737 0.169505 H -0.982774 -2.790192 -0.279894 H -1.464058 -1.765249 0.787629 Water-30water-NPT-pos-1_04933 FINAL SINGLE POINT ENERGY -76.375620561340 Magnitude (Debye) : 1.89446 O -1.768974 -2.418662 0.172765 H -0.962945 -2.784057 -0.245795 H -1.456748 -1.765805 0.798729 Water-30water-NPT-pos-1_04934 FINAL SINGLE POINT ENERGY -76.375655693929 Magnitude (Debye) : 1.93256 O -1.771370 -2.415404 0.175729 H -0.948244 -2.776920 -0.208155 H -1.448776 -1.765810 0.812650 Water-30water-NPT-pos-1_04935 FINAL SINGLE POINT ENERGY -76.375483775829 Magnitude (Debye) : 1.96571 O -1.773337 -2.411758 0.178605 H -0.938668 -2.769928 -0.168347 H -1.442434 -1.767281 0.827342 Water-30water-NPT-pos-1_04936 FINAL SINGLE POINT ENERGY -76.375166173144 Magnitude (Debye) : 1.99188 O -1.774828 -2.407515 0.181614 H -0.932684 -2.764787 -0.128278 H -1.439789 -1.771689 0.841103 Water-30water-NPT-pos-1_04937 FINAL SINGLE POINT ENERGY -76.374852866674 Magnitude (Debye) : 2.01015 O -1.775885 -2.402548 0.184908 H -0.928030 -2.763315 -0.089866 H -1.442173 -1.779237 0.853332 Water-30water-NPT-pos-1_04938 FINAL SINGLE POINT ENERGY -76.374644322252 Magnitude (Debye) : 2.02057 O -1.776587 -2.396850 0.188518 H -0.922959 -2.766845 -0.054546 H -1.449944 -1.788729 0.864787 Water-30water-NPT-pos-1_04939 FINAL SINGLE POINT ENERGY -76.374525184762 Magnitude (Debye) : 2.02377 O -1.776972 -2.390544 0.192357 H -0.917340 -2.775715 -0.022980 H -1.462561 -1.797946 0.877333 Water-30water-NPT-pos-1_04940 FINAL SINGLE POINT ENERGY -76.374482568733 Magnitude (Debye) : 2.02037 O -1.777006 -2.383828 0.196269 H -0.912791 -2.789125 0.004881 H -1.478989 -1.804522 0.893155 Water-30water-NPT-pos-1_04941 FINAL SINGLE POINT ENERGY -76.374602595526 Magnitude (Debye) : 2.01063 O -1.776595 -2.376887 0.200131 H -0.911757 -2.805478 0.029502 H -1.498295 -1.807061 0.913549 Water-30water-NPT-pos-1_04942 FINAL SINGLE POINT ENERGY -76.374888920142 Magnitude (Debye) : 1.99452 O -1.775638 -2.369796 0.203928 H -0.916256 -2.822971 0.051474 H -1.520069 -1.805917 0.937924 Water-30water-NPT-pos-1_04943 FINAL SINGLE POINT ENERGY -76.375208832721 Magnitude (Debye) : 1.97215 O -1.774077 -2.362504 0.207766 H -0.926973 -2.840148 0.071363 H -1.544321 -1.803010 0.963840 Water-30water-NPT-pos-1_04944 FINAL SINGLE POINT ENERGY -76.375455194770 Magnitude (Debye) : 1.94432 O -1.771952 -2.354869 0.211804 H -0.942924 -2.856267 0.089652 H -1.571035 -1.800864 0.988109 Water-30water-NPT-pos-1_04945 FINAL SINGLE POINT ENERGY -76.375625661204 Magnitude (Debye) : 1.91291 O -1.769415 -2.346727 0.216167 H -0.961718 -2.871421 0.106747 H -1.599792 -1.801538 1.008164 Water-30water-NPT-pos-1_04946 FINAL SINGLE POINT ENERGY -76.375729857665 Magnitude (Debye) : 1.88076 O -1.766691 -2.337958 0.220875 H -0.980338 -2.886293 0.123032 H -1.629694 -1.805957 1.023081 Water-30water-NPT-pos-1_04947 FINAL SINGLE POINT ENERGY -76.375711080444 Magnitude (Debye) : 1.85146 O -1.764005 -2.328539 0.225823 H -0.996300 -2.901524 0.138947 H -1.659540 -1.813733 1.033973 Water-30water-NPT-pos-1_04948 FINAL SINGLE POINT ENERGY -76.375481123507 Magnitude (Debye) : 1.82873 O -1.761498 -2.318569 0.230785 H -1.008636 -2.916997 0.155033 H -1.688115 -1.823446 1.043726 Water-30water-NPT-pos-1_04949 FINAL SINGLE POINT ENERGY -76.375103542793 Magnitude (Debye) : 1.81541 O -1.759191 -2.308242 0.235493 H -1.018081 -2.931529 0.171877 H -1.714507 -1.833381 1.055924 Water-30water-NPT-pos-1_04950 FINAL SINGLE POINT ENERGY -76.374825661529 Magnitude (Debye) : 1.81258 O -1.757016 -2.297742 0.239755 H -1.026353 -2.943251 0.189972 H -1.738281 -1.842568 1.073073 Water-30water-NPT-pos-1_04951 FINAL SINGLE POINT ENERGY -76.374779879142 Magnitude (Debye) : 1.81950 O -1.754875 -2.287149 0.243557 H -1.035105 -2.950380 0.209574 H -1.759419 -1.851463 1.095101 Water-30water-NPT-pos-1_04952 FINAL SINGLE POINT ENERGY -76.374899494043 Magnitude (Debye) : 1.83425 O -1.752698 -2.276410 0.247067 H -1.045134 -2.951926 0.230625 H -1.778085 -1.861635 1.119341 Water-30water-NPT-pos-1_04953 FINAL SINGLE POINT ENERGY -76.375122994450 Magnitude (Debye) : 1.85444 O -1.750483 -2.265385 0.250543 H -1.056040 -2.948053 0.252749 H -1.794458 -1.874736 1.142014 Water-30water-NPT-pos-1_04954 FINAL SINGLE POINT ENERGY -76.375435176126 Magnitude (Debye) : 1.87775 O -1.748288 -2.253914 0.254217 H -1.066344 -2.940040 0.275308 H -1.808740 -1.891588 1.160012 Water-30water-NPT-pos-1_04955 FINAL SINGLE POINT ENERGY -76.375777066808 Magnitude (Debye) : 1.90237 O -1.746201 -2.241885 0.258214 H -1.073996 -2.929819 0.297488 H -1.821253 -1.911813 1.172075 Water-30water-NPT-pos-1_04956 FINAL SINGLE POINT ENERGY -76.375978462505 Magnitude (Debye) : 1.92712 O -1.744297 -2.229286 0.262529 H -1.077205 -2.919135 0.318357 H -1.832525 -1.933947 1.179201 Water-30water-NPT-pos-1_04957 FINAL SINGLE POINT ENERGY -76.375866568218 Magnitude (Debye) : 1.95119 O -1.742581 -2.216229 0.267043 H -1.075209 -2.908682 0.336891 H -1.843311 -1.955906 1.184296 Water-30water-NPT-pos-1_04958 FINAL SINGLE POINT ENERGY -76.375483206004 Magnitude (Debye) : 1.97349 O -1.740982 -2.202926 0.271599 H -1.068541 -2.897768 0.351998 H -1.854472 -1.975654 1.190949 Water-30water-NPT-pos-1_04959 FINAL SINGLE POINT ENERGY -76.375067401795 Magnitude (Debye) : 1.99219 O -1.739386 -2.189606 0.276113 H -1.058634 -2.884737 0.362662 H -1.866705 -1.991847 1.201537 Water-30water-NPT-pos-1_04960 FINAL SINGLE POINT ENERGY -76.374785529797 Magnitude (Debye) : 2.00480 O -1.737686 -2.176441 0.280650 H -1.047069 -2.867799 0.368146 H -1.880261 -2.004077 1.215755 Water-30water-NPT-pos-1_04961 FINAL SINGLE POINT ENERGY -76.374661757966 Magnitude (Debye) : 2.00883 O -1.735832 -2.163506 0.285406 H -1.034914 -2.845776 0.368144 H -1.894846 -2.012604 1.230784 Water-30water-NPT-pos-1_04962 FINAL SINGLE POINT ENERGY -76.374735581210 Magnitude (Debye) : 2.00260 O -1.733845 -2.150789 0.290602 H -1.022337 -2.818474 0.362820 H -1.909779 -2.017884 1.242925 Water-30water-NPT-pos-1_04963 FINAL SINGLE POINT ENERGY -76.375058894047 Magnitude (Debye) : 1.98579 O -1.731805 -2.138218 0.296370 H -1.008559 -2.786663 0.352752 H -1.924292 -2.020272 1.249405 Water-30water-NPT-pos-1_04964 FINAL SINGLE POINT ENERGY -76.375548217212 Magnitude (Debye) : 1.95964 O -1.729824 -2.125704 0.302696 H -0.992213 -2.751659 0.338814 H -1.937793 -2.019954 1.249484 Water-30water-NPT-pos-1_04965 FINAL SINGLE POINT ENERGY -76.375944586638 Magnitude (Debye) : 1.92683 O -1.728000 -2.113184 0.309409 H -0.972053 -2.714619 0.322044 H -1.950029 -2.017005 1.244781 Water-30water-NPT-pos-1_04966 FINAL SINGLE POINT ENERGY -76.375961193789 Magnitude (Debye) : 1.89099 O -1.726361 -2.100666 0.316208 H -0.947812 -2.675890 0.303581 H -1.961104 -2.011481 1.238869 Water-30water-NPT-pos-1_04967 FINAL SINGLE POINT ENERGY -76.375545935325 Magnitude (Debye) : 1.85585 O -1.724852 -2.088229 0.322747 H -0.920695 -2.634853 0.284708 H -1.971275 -2.003518 1.236011 Water-30water-NPT-pos-1_04968 FINAL SINGLE POINT ENERGY -76.374899874711 Magnitude (Debye) : 1.82430 O -1.723371 -2.075972 0.328750 H -0.893056 -2.590330 0.266884 H -1.980493 -1.993418 1.239169 Water-30water-NPT-pos-1_04969 FINAL SINGLE POINT ENERGY -76.374234944515 Magnitude (Debye) : 1.79810 O -1.721839 -2.063960 0.334116 H -0.867486 -2.541305 0.251651 H -1.987971 -1.981678 1.248389 Water-30water-NPT-pos-1_04970 FINAL SINGLE POINT ENERGY -76.373661973593 Magnitude (Debye) : 1.77847 O -1.720252 -2.052186 0.338926 H -0.845838 -2.487456 0.240434 H -1.992212 -1.968890 1.260899 Water-30water-NPT-pos-1_04971 FINAL SINGLE POINT ENERGY -76.373342302713 Magnitude (Debye) : 1.76658 O -1.718682 -2.040579 0.343352 H -0.828589 -2.429297 0.234298 H -1.991570 -1.955562 1.272812 Water-30water-NPT-pos-1_04972 FINAL SINGLE POINT ENERGY -76.373456906382 Magnitude (Debye) : 1.76372 O -1.717253 -2.029035 0.347547 H -0.814709 -2.367931 0.233757 H -1.984915 -1.941973 1.281040 Water-30water-NPT-pos-1_04973 FINAL SINGLE POINT ENERGY -76.374002376069 Magnitude (Debye) : 1.77114 O -1.716099 -2.017458 0.351573 H -0.802080 -2.304680 0.238755 H -1.972036 -1.928114 1.284483 Water-30water-NPT-pos-1_04974 FINAL SINGLE POINT ENERGY -76.374746273206 Magnitude (Debye) : 1.78995 O -1.715306 -2.005802 0.355372 H -0.788464 -2.240665 0.248781 H -1.953717 -1.913694 1.284388 Water-30water-NPT-pos-1_04975 FINAL SINGLE POINT ENERGY -76.375368421485 Magnitude (Debye) : 1.82054 O -1.714854 -1.994090 0.358783 H -0.772757 -2.176466 0.263061 H -1.931519 -1.898225 1.283927 Water-30water-NPT-pos-1_04976 FINAL SINGLE POINT ENERGY -76.375680017020 Magnitude (Debye) : 1.86166 O -1.714598 -1.982394 0.361621 H -0.755766 -2.112122 0.280699 H -1.907306 -1.881179 1.286831 Water-30water-NPT-pos-1_04977 FINAL SINGLE POINT ENERGY -76.375631447836 Magnitude (Debye) : 1.91004 O -1.714306 -1.970784 0.363811 H -0.739918 -2.047540 0.300665 H -1.882689 -1.862228 1.295310 Water-30water-NPT-pos-1_04978 FINAL SINGLE POINT ENERGY -76.375163482406 Magnitude (Debye) : 1.96076 O -1.713741 -1.959277 0.365486 H -0.728199 -1.982938 0.321713 H -1.858781 -1.841471 1.308505 Water-30water-NPT-pos-1_04979 FINAL SINGLE POINT ENERGY -76.374299257626 Magnitude (Debye) : 2.00849 O -1.712707 -1.947817 0.366963 H -0.722930 -1.918935 0.342377 H -1.836416 -1.819451 1.322867 Water-30water-NPT-pos-1_04980 FINAL SINGLE POINT ENERGY -76.373295797939 Magnitude (Debye) : 2.04854 O -1.711084 -1.936298 0.368617 H -0.724942 -1.856395 0.361067 H -1.816472 -1.796952 1.334122 Water-30water-NPT-pos-1_04981 FINAL SINGLE POINT ENERGY -76.372481020079 Magnitude (Debye) : 2.07764 O -1.708837 -1.924602 0.370736 H -0.733291 -1.796204 0.376221 H -1.800026 -1.774738 1.339230 Water-30water-NPT-pos-1_04982 FINAL SINGLE POINT ENERGY -76.372003290183 Magnitude (Debye) : 2.09434 O -1.706026 -1.912645 0.373451 H -0.745435 -1.738961 0.386448 H -1.788281 -1.753357 1.337477 Water-30water-NPT-pos-1_04983 FINAL SINGLE POINT ENERGY -76.371802833474 Magnitude (Debye) : 2.09898 O -1.702785 -1.900405 0.376712 H -0.757932 -1.684792 0.390695 H -1.782380 -1.733017 1.330675 Water-30water-NPT-pos-1_04984 FINAL SINGLE POINT ENERGY -76.371883691603 Magnitude (Debye) : 2.09330 O -1.699263 -1.887924 0.380320 H -0.767641 -1.633490 0.388307 H -1.783196 -1.713545 1.322589 Water-30water-NPT-pos-1_04985 FINAL SINGLE POINT ENERGY -76.372387079998 Magnitude (Debye) : 2.07955 O -1.695556 -1.875277 0.384012 H -0.773044 -1.584908 0.379122 H -1.791138 -1.694508 1.317512 Water-30water-NPT-pos-1_04986 FINAL SINGLE POINT ENERGY -76.373285036257 Magnitude (Debye) : 2.05929 O -1.691667 -1.862517 0.387585 H -0.774931 -1.539311 0.363601 H -1.805955 -1.675476 1.318171 Water-30water-NPT-pos-1_04987 FINAL SINGLE POINT ENERGY -76.374200848070 Magnitude (Debye) : 2.03288 O -1.687540 -1.849645 0.390990 H -0.775859 -1.497455 0.342881 H -1.826596 -1.656307 1.324117 Water-30water-NPT-pos-1_04988 FINAL SINGLE POINT ENERGY -76.374749054820 Magnitude (Debye) : 2.00003 O -1.683125 -1.836610 0.394326 H -0.778778 -1.460315 0.318712 H -1.851240 -1.637193 1.331939 Water-30water-NPT-pos-1_04989 FINAL SINGLE POINT ENERGY -76.374940414474 Magnitude (Debye) : 1.96093 O -1.678441 -1.823353 0.397737 H -0.785647 -1.428578 0.293168 H -1.877598 -1.618403 1.337158 Water-30water-NPT-pos-1_04990 FINAL SINGLE POINT ENERGY -76.375045482889 Magnitude (Debye) : 1.91710 O -1.673592 -1.809860 0.401306 H -0.796653 -1.402224 0.268273 H -1.903395 -1.599970 1.336265 Water-30water-NPT-pos-1_04991 FINAL SINGLE POINT ENERGY -76.375171542473 Magnitude (Debye) : 1.87152 O -1.668766 -1.796193 0.405004 H -0.810089 -1.380370 0.245682 H -1.926851 -1.581532 1.327927 Water-30water-NPT-pos-1_04992 FINAL SINGLE POINT ENERGY -76.375188478589 Magnitude (Debye) : 1.82842 O -1.664186 -1.782498 0.408683 H -0.822883 -1.361426 0.226469 H -1.947041 -1.562304 1.313323 Water-30water-NPT-pos-1_04993 FINAL SINGLE POINT ENERGY -76.374958210521 Magnitude (Debye) : 1.79271 O -1.660048 -1.768978 0.412101 H -0.831736 -1.343580 0.211146 H -1.964023 -1.541145 1.295801 Water-30water-NPT-pos-1_04994 FINAL SINGLE POINT ENERGY -76.374601262545 Magnitude (Debye) : 1.76892 O -1.656437 -1.755829 0.414965 H -0.834575 -1.325536 0.199972 H -1.978653 -1.516741 1.279770 Water-30water-NPT-pos-1_04995 FINAL SINGLE POINT ENERGY -76.374362497681 Magnitude (Debye) : 1.75964 O -1.653306 -1.743177 0.417023 H -0.831534 -1.307067 0.193345 H -1.991928 -1.488020 1.268834 Water-30water-NPT-pos-1_04996 FINAL SINGLE POINT ENERGY -76.374278287759 Magnitude (Debye) : 1.76452 O -1.650531 -1.731029 0.418181 H -0.824718 -1.288991 0.191923 H -2.004130 -1.454680 1.263896 Water-30water-NPT-pos-1_04997 FINAL SINGLE POINT ENERGY -76.374190810098 Magnitude (Debye) : 1.78082 O -1.647998 -1.719277 0.418537 H -0.816977 -1.272617 0.196394 H -2.014448 -1.417485 1.262726 Water-30water-NPT-pos-1_04998 FINAL SINGLE POINT ENERGY -76.374117014249 Magnitude (Debye) : 1.80484 O -1.645655 -1.707747 0.418319 H -0.810546 -1.259103 0.207124 H -2.021454 -1.378046 1.261424 Water-30water-NPT-pos-1_04999 FINAL SINGLE POINT ENERGY -76.374264751534 Magnitude (Debye) : 1.83308 O -1.643507 -1.696263 0.417769 H -0.806175 -1.249036 0.223939 H -2.023953 -1.338310 1.256427 Water-30water-NPT-pos-1_05000 FINAL SINGLE POINT ENERGY -76.374730711555 Magnitude (Debye) : 1.86282 O -1.641614 -1.684703 0.417070 H -0.802900 -1.242309 0.246115 H -2.021600 -1.300040 1.245823 Water-30water-NPT-pos-1_05001 FINAL SINGLE POINT ENERGY -76.375340852074 Magnitude (Debye) : 1.89235 O -1.640055 -1.673029 0.416303 H -0.798446 -1.238315 0.272528 H -2.015136 -1.264394 1.229791 Water-30water-NPT-pos-1_05002 FINAL SINGLE POINT ENERGY -76.375790152602 Magnitude (Debye) : 1.92090 O -1.638884 -1.661279 0.415439 H -0.790279 -1.236444 0.301931 H -2.006304 -1.231661 1.210440 Water-30water-NPT-pos-1_05003 FINAL SINGLE POINT ENERGY -76.375873874451 Magnitude (Debye) : 1.94813 O -1.638061 -1.649525 0.414357 H -0.776979 -1.236700 0.333216 H -1.997506 -1.201265 1.191160 Water-30water-NPT-pos-1_05004 FINAL SINGLE POINT ENERGY -76.375602461670 Magnitude (Debye) : 1.97335 O -1.637427 -1.637819 0.412916 H -0.759169 -1.239983 0.365513 H -1.991158 -1.172171 1.175412 Water-30water-NPT-pos-1_05005 FINAL SINGLE POINT ENERGY -76.375145105755 Magnitude (Debye) : 1.99499 O -1.636756 -1.626154 0.411048 H -0.739327 -1.247781 0.398106 H -1.988898 -1.143688 1.165221 Water-30water-NPT-pos-1_05006 FINAL SINGLE POINT ENERGY -76.374655197747 Magnitude (Debye) : 2.01074 O -1.635844 -1.614442 0.408826 H -0.720664 -1.261492 0.430349 H -1.991033 -1.116189 1.160208 Water-30water-NPT-pos-1_05007 FINAL SINGLE POINT ENERGY -76.374249103259 Magnitude (Debye) : 2.01845 O -1.634583 -1.602543 0.406440 H -0.705821 -1.281846 0.461682 H -1.996651 -1.091122 1.157967 Water-30water-NPT-pos-1_05008 FINAL SINGLE POINT ENERGY -76.374088619801 Magnitude (Debye) : 2.01694 O -1.632972 -1.590331 0.404105 H -0.695972 -1.308711 0.491743 H -2.004232 -1.070303 1.155440 Water-30water-NPT-pos-1_05009 FINAL SINGLE POINT ENERGY -76.374297101309 Magnitude (Debye) : 2.00645 O -1.631113 -1.577748 0.401975 H -0.690525 -1.341235 0.520491 H -2.012330 -1.055065 1.150267 Water-30water-NPT-pos-1_05010 FINAL SINGLE POINT ENERGY -76.374816268204 Magnitude (Debye) : 1.98872 O -1.629169 -1.564837 0.400092 H -0.687489 -1.378205 0.548235 H -2.020024 -1.045722 1.141547 Water-30water-NPT-pos-1_05011 FINAL SINGLE POINT ENERGY -76.375409266462 Magnitude (Debye) : 1.96672 O -1.627294 -1.551732 0.398383 H -0.684511 -1.418457 0.575518 H -2.027125 -1.041406 1.130031 Water-30water-NPT-pos-1_05012 FINAL SINGLE POINT ENERGY -76.375778290930 Magnitude (Debye) : 1.94407 O -1.625546 -1.538632 0.396691 H -0.680285 -1.461130 0.602835 H -2.034172 -1.040248 1.117900 Water-30water-NPT-pos-1_05013 FINAL SINGLE POINT ENERGY -76.375727339425 Magnitude (Debye) : 1.92419 O -1.623839 -1.525758 0.394836 H -0.675553 -1.505590 0.630329 H -2.042155 -1.039924 1.108063 Water-30water-NPT-pos-1_05014 FINAL SINGLE POINT ENERGY -76.375336094992 Magnitude (Debye) : 1.90936 O -1.621981 -1.513313 0.392692 H -0.672897 -1.551120 0.657699 H -2.051884 -1.038547 1.102964 Water-30water-NPT-pos-1_05015 FINAL SINGLE POINT ENERGY -76.374841435694 Magnitude (Debye) : 1.90030 O -1.619787 -1.501418 0.390262 H -0.675521 -1.596702 0.684333 H -2.063247 -1.035519 1.103317 Water-30water-NPT-pos-1_05016 FINAL SINGLE POINT ENERGY -76.374458939658 Magnitude (Debye) : 1.89658 O -1.617177 -1.490094 0.387677 H -0.685869 -1.641067 0.709565 H -2.074940 -1.031729 1.107702 Water-30water-NPT-pos-1_05017 FINAL SINGLE POINT ENERGY -76.374335682027 Magnitude (Debye) : 1.89730 O -1.614193 -1.479278 0.385136 H -0.704733 -1.682994 0.732920 H -2.084967 -1.028879 1.113377 Water-30water-NPT-pos-1_05018 FINAL SINGLE POINT ENERGY -76.374568110064 Magnitude (Debye) : 1.90158 O -1.610974 -1.468876 0.382811 H -0.731009 -1.721691 0.754274 H -2.091547 -1.028530 1.117624 Water-30water-NPT-pos-1_05019 FINAL SINGLE POINT ENERGY -76.375074214662 Magnitude (Debye) : 1.90880 O -1.607715 -1.458810 0.380784 H -0.761973 -1.757074 0.773917 H -2.093844 -1.031409 1.118809 Water-30water-NPT-pos-1_05020 FINAL SINGLE POINT ENERGY -76.375604349897 Magnitude (Debye) : 1.91865 O -1.604601 -1.449041 0.379030 H -0.794059 -1.789742 0.792400 H -2.092299 -1.037156 1.116843 Water-30water-NPT-pos-1_05021 FINAL SINGLE POINT ENERGY -76.375892966393 Magnitude (Debye) : 1.93108 O -1.601741 -1.439592 0.377448 H -0.824042 -1.820571 0.810112 H -2.088558 -1.044439 1.113151 Water-30water-NPT-pos-1_05022 FINAL SINGLE POINT ENERGY -76.375839661456 Magnitude (Debye) : 1.94581 O -1.599121 -1.430553 0.375920 H -0.850172 -1.850113 0.826798 H -2.085004 -1.051376 1.110136 Water-30water-NPT-pos-1_05023 FINAL SINGLE POINT ENERGY -76.375558654940 Magnitude (Debye) : 1.96177 O -1.596621 -1.422059 0.374392 H -0.872534 -1.878122 0.841358 H -2.083883 -1.056226 1.110085 Water-30water-NPT-pos-1_05024 FINAL SINGLE POINT ENERGY -76.375237786659 Magnitude (Debye) : 1.97681 O -1.594107 -1.414232 0.372935 H -0.892430 -1.903613 0.852164 H -2.086290 -1.058120 1.113842 Water-30water-NPT-pos-1_05025 FINAL SINGLE POINT ENERGY -76.374979401913 Magnitude (Debye) : 1.98815 O -1.591524 -1.407119 0.371738 H -0.911270 -1.925371 0.857711 H -2.091650 -1.057344 1.120152 Water-30water-NPT-pos-1_05026 FINAL SINGLE POINT ENERGY -76.374841364624 Magnitude (Debye) : 1.99323 O -1.588917 -1.400671 0.371034 H -0.929693 -1.942594 0.857187 H -2.098133 -1.054977 1.126287 Water-30water-NPT-pos-1_05027 FINAL SINGLE POINT ENERGY -76.374909337261 Magnitude (Debye) : 1.99047 O -1.586413 -1.394764 0.370995 H -0.947182 -1.955376 0.850783 H -2.103624 -1.052207 1.129461 Water-30water-NPT-pos-1_05028 FINAL SINGLE POINT ENERGY -76.375197634926 Magnitude (Debye) : 1.97969 O -1.584169 -1.389239 0.371658 H -0.962168 -1.964841 0.839679 H -2.106623 -1.049795 1.128033 Water-30water-NPT-pos-1_05029 FINAL SINGLE POINT ENERGY -76.375599509575 Magnitude (Debye) : 1.96211 O -1.582333 -1.383955 0.372918 H -0.972557 -1.972827 0.825661 H -2.106736 -1.047826 1.122094 Water-30water-NPT-pos-1_05030 FINAL SINGLE POINT ENERGY -76.375947430304 Magnitude (Debye) : 1.94008 O -1.580976 -1.378842 0.374569 H -0.976616 -1.981075 0.810432 H -2.104744 -1.045719 1.113477 Water-30water-NPT-pos-1_05031 FINAL SINGLE POINT ENERGY -76.376085870469 Magnitude (Debye) : 1.91638 O -1.580054 -1.373939 0.376370 H -0.973900 -1.990231 0.794944 H -2.102276 -1.042479 1.105236 Water-30water-NPT-pos-1_05032 FINAL SINGLE POINT ENERGY -76.375971103370 Magnitude (Debye) : 1.89329 O -1.579417 -1.369390 0.378125 H -0.965624 -1.999337 0.779205 H -2.101026 -1.037188 1.100574 Water-30water-NPT-pos-1_05033 FINAL SINGLE POINT ENERGY -76.375689647764 Magnitude (Debye) : 1.87192 O -1.578901 -1.365360 0.379747 H -0.954171 -2.006267 0.762716 H -2.101716 -1.029642 1.101426 Water-30water-NPT-pos-1_05034 FINAL SINGLE POINT ENERGY -76.375318394936 Magnitude (Debye) : 1.85236 O -1.578415 -1.361937 0.381274 H -0.942080 -2.008778 0.745126 H -2.103448 -1.020726 1.107552 Water-30water-NPT-pos-1_05035 FINAL SINGLE POINT ENERGY -76.374934802678 Magnitude (Debye) : 1.83450 O -1.577978 -1.359083 0.382819 H -0.931116 -2.005499 0.726652 H -2.104054 -1.012164 1.116891 Water-30water-NPT-pos-1_05036 FINAL SINGLE POINT ENERGY -76.374663423458 Magnitude (Debye) : 1.81875 O -1.577689 -1.356651 0.384486 H -0.921725 -1.996445 0.708164 H -2.101191 -1.005815 1.126869 Water-30water-NPT-pos-1_05037 FINAL SINGLE POINT ENERGY -76.374607134322 Magnitude (Debye) : 1.80628 O -1.577688 -1.354439 0.386302 H -0.912959 -1.983002 0.691000 H -2.093369 -1.002982 1.135658 Water-30water-NPT-pos-1_05038 FINAL SINGLE POINT ENERGY -76.374754122696 Magnitude (Debye) : 1.79891 O -1.578097 -1.352266 0.388197 H -0.902927 -1.967380 0.676603 H -2.080465 -1.004036 1.142876 Water-30water-NPT-pos-1_05039 FINAL SINGLE POINT ENERGY -76.375011608262 Magnitude (Debye) : 1.79878 O -1.578977 -1.350036 0.390034 H -0.889768 -1.951613 0.666045 H -2.063693 -1.008378 1.149703 Water-30water-NPT-pos-1_05040 FINAL SINGLE POINT ENERGY -76.375257147275 Magnitude (Debye) : 1.80761 O -1.580272 -1.347787 0.391650 H -0.872790 -1.936550 0.659643 H -2.045133 -1.014747 1.158455 Water-30water-NPT-pos-1_05041 FINAL SINGLE POINT ENERGY -76.375418198304 Magnitude (Debye) : 1.82564 O -1.581825 -1.345658 0.392938 H -0.853044 -1.921513 0.656876 H -2.026893 -1.021818 1.171524 Water-30water-NPT-pos-1_05042 FINAL SINGLE POINT ENERGY -76.375498265359 Magnitude (Debye) : 1.85103 O -1.583448 -1.343806 0.393907 H -0.832862 -1.904895 0.656670 H -2.010203 -1.028895 1.189940 Water-30water-NPT-pos-1_05043 FINAL SINGLE POINT ENERGY -76.375481715895 Magnitude (Debye) : 1.88047 O -1.585010 -1.342308 0.394719 H -0.814746 -1.885160 0.657809 H -1.995036 -1.036229 1.212435 Water-30water-NPT-pos-1_05044 FINAL SINGLE POINT ENERGY -76.375378096910 Magnitude (Debye) : 1.91032 O -1.586464 -1.341128 0.395639 H -0.800317 -1.861615 0.659269 H -1.980555 -1.044702 1.235842 Water-30water-NPT-pos-1_05045 FINAL SINGLE POINT ENERGY -76.375278901400 Magnitude (Debye) : 1.93747 O -1.587835 -1.340145 0.396931 H -0.789720 -1.834711 0.660397 H -1.965977 -1.055183 1.256520 Water-30water-NPT-pos-1_05046 FINAL SINGLE POINT ENERGY -76.375254919570 Magnitude (Debye) : 1.95988 O -1.589194 -1.339202 0.398771 H -0.781565 -1.805891 0.660949 H -1.951214 -1.068029 1.271806 Water-30water-NPT-pos-1_05047 FINAL SINGLE POINT ENERGY -76.375290528990 Magnitude (Debye) : 1.97678 O -1.590629 -1.338168 0.401200 H -0.773442 -1.777096 0.660974 H -1.937071 -1.082905 1.280881 Water-30water-NPT-pos-1_05048 FINAL SINGLE POINT ENERGY -76.375304333668 Magnitude (Debye) : 1.98843 O -1.592191 -1.336982 0.404137 H -0.763007 -1.750029 0.660547 H -1.925090 -1.098881 1.284961 Water-30water-NPT-pos-1_05049 FINAL SINGLE POINT ENERGY -76.375230160252 Magnitude (Debye) : 1.99559 O -1.593847 -1.335674 0.407416 H -0.749241 -1.725495 0.659496 H -1.917165 -1.114742 1.286852 Water-30water-NPT-pos-1_05050 FINAL SINGLE POINT ENERGY -76.375097528010 Magnitude (Debye) : 1.99869 O -1.595462 -1.334350 0.410868 H -0.733109 -1.703218 0.657311 H -1.914977 -1.129425 1.289822 Water-30water-NPT-pos-1_05051 FINAL SINGLE POINT ENERGY -76.375028023829 Magnitude (Debye) : 1.99735 O -1.596867 -1.333121 0.414400 H -0.717124 -1.682218 0.653362 H -1.919388 -1.142451 1.296003 Water-30water-NPT-pos-1_05052 FINAL SINGLE POINT ENERGY -76.375081263112 Magnitude (Debye) : 1.99052 O -1.597936 -1.332048 0.418046 H -0.704126 -1.661424 0.647248 H -1.930042 -1.154092 1.305185 Water-30water-NPT-pos-1_05053 FINAL SINGLE POINT ENERGY -76.375207302656 Magnitude (Debye) : 1.97724 O -1.598653 -1.331112 0.421940 H -0.696027 -1.640158 0.639061 H -1.945459 -1.165155 1.314958 Water-30water-NPT-pos-1_05054 FINAL SINGLE POINT ENERGY -76.375355495752 Magnitude (Debye) : 1.95733 O -1.599123 -1.330232 0.426224 H -0.692998 -1.618355 0.629476 H -1.963588 -1.176542 1.322104 Water-30water-NPT-pos-1_05055 FINAL SINGLE POINT ENERGY -76.375507113901 Magnitude (Debye) : 1.93189 O -1.599556 -1.329302 0.430964 H -0.693278 -1.596521 0.619671 H -1.982473 -1.188893 1.324152 Water-30water-NPT-pos-1_05056 FINAL SINGLE POINT ENERGY -76.375658690762 Magnitude (Debye) : 1.90317 O -1.600210 -1.328232 0.436100 H -0.693777 -1.575466 0.611089 H -2.000756 -1.202436 1.320351 Water-30water-NPT-pos-1_05057 FINAL SINGLE POINT ENERGY -76.375780093974 Magnitude (Debye) : 1.87430 O -1.601299 -1.326979 0.441461 H -0.691499 -1.555845 0.605089 H -2.017935 -1.217026 1.311927 Water-30water-NPT-pos-1_05058 FINAL SINGLE POINT ENERGY -76.375775819970 Magnitude (Debye) : 1.84857 O -1.602887 -1.325566 0.446797 H -0.685262 -1.537755 0.602618 H -2.034350 -1.232297 1.301742 Water-30water-NPT-pos-1_05059 FINAL SINGLE POINT ENERGY -76.375551135289 Magnitude (Debye) : 1.82873 O -1.604860 -1.324071 0.451848 H -0.676508 -1.520666 0.604107 H -2.050840 -1.247870 1.293346 Water-30water-NPT-pos-1_05060 FINAL SINGLE POINT ENERGY -76.375203222108 Magnitude (Debye) : 1.81619 O -1.607005 -1.322584 0.456431 H -0.668496 -1.503747 0.609592 H -2.068037 -1.263545 1.289515 Water-30water-NPT-pos-1_05061 FINAL SINGLE POINT ENERGY -76.374943830578 Magnitude (Debye) : 1.81105 O -1.609158 -1.321161 0.460508 H -0.664554 -1.486294 0.618921 H -2.085636 -1.279350 1.290919 Water-30water-NPT-pos-1_05062 FINAL SINGLE POINT ENERGY -76.374854920398 Magnitude (Debye) : 1.81278 O -1.611291 -1.319806 0.464185 H -0.666547 -1.468011 0.631920 H -2.102211 -1.295416 1.295917 Water-30water-NPT-pos-1_05063 FINAL SINGLE POINT ENERGY -76.374905042560 Magnitude (Debye) : 1.82067 O -1.613526 -1.318483 0.467642 H -0.674136 -1.449043 0.648489 H -2.115814 -1.311800 1.301646 Water-30water-NPT-pos-1_05064 FINAL SINGLE POINT ENERGY -76.375083827519 Magnitude (Debye) : 1.83405 O -1.616075 -1.317139 0.471029 H -0.684914 -1.429852 0.668658 H -2.124906 -1.328412 1.305529 Water-30water-NPT-pos-1_05065 FINAL SINGLE POINT ENERGY -76.375407494119 Magnitude (Debye) : 1.85234 O -1.619155 -1.315731 0.474415 H -0.695434 -1.410979 0.692497 H -2.129040 -1.345066 1.306307 Water-30water-NPT-pos-1_05066 FINAL SINGLE POINT ENERGY -76.375816214221 Magnitude (Debye) : 1.87499 O -1.622866 -1.314239 0.477778 H -0.702955 -1.392779 0.719845 H -2.129068 -1.361602 1.304401 Water-30water-NPT-pos-1_05067 FINAL SINGLE POINT ENERGY -76.376059505663 Magnitude (Debye) : 1.90123 O -1.627116 -1.312672 0.481046 H -0.706980 -1.375320 0.749927 H -2.126923 -1.378017 1.301677 Water-30water-NPT-pos-1_05068 FINAL SINGLE POINT ENERGY -76.375920917393 Magnitude (Debye) : 1.92958 O -1.631643 -1.311050 0.484160 H -0.709431 -1.358471 0.781210 H -2.125009 -1.394519 1.300626 Water-30water-NPT-pos-1_05069 FINAL SINGLE POINT ENERGY -76.375498692347 Magnitude (Debye) : 1.95787 O -1.636142 -1.309396 0.487136 H -0.713375 -1.342075 0.811693 H -2.125332 -1.411458 1.303104 Water-30water-NPT-pos-1_05070 FINAL SINGLE POINT ENERGY -76.375063608328 Magnitude (Debye) : 1.98349 O -1.640408 -1.307723 0.490103 H -0.721362 -1.326067 0.839413 H -2.128734 -1.429117 1.309175 Water-30water-NPT-pos-1_05071 FINAL SINGLE POINT ENERGY -76.374746983384 Magnitude (Debye) : 2.00396 O -1.644396 -1.306035 0.493282 H -0.734301 -1.310488 0.862911 H -2.134764 -1.447518 1.316909 Water-30water-NPT-pos-1_05072 FINAL SINGLE POINT ENERGY -76.374534779042 Magnitude (Debye) : 2.01738 O -1.648216 -1.304331 0.496898 H -0.751069 -1.295405 0.881555 H -2.142233 -1.466401 1.323330 Water-30water-NPT-pos-1_05073 FINAL SINGLE POINT ENERGY -76.374421230591 Magnitude (Debye) : 2.02278 O -1.652084 -1.302611 0.501096 H -0.768767 -1.280825 0.895638 H -2.150001 -1.485379 1.325765 Water-30water-NPT-pos-1_05074 FINAL SINGLE POINT ENERGY -76.374481037286 Magnitude (Debye) : 2.02021 O -1.656245 -1.300881 0.505893 H -0.783628 -1.266636 0.906153 H -2.157508 -1.504153 1.322807 Water-30water-NPT-pos-1_05075 FINAL SINGLE POINT ENERGY -76.374788794159 Magnitude (Debye) : 2.01061 O -1.660871 -1.299147 0.511198 H -0.792526 -1.252643 0.914197 H -2.164947 -1.522681 1.314690 Water-30water-NPT-pos-1_05076 FINAL SINGLE POINT ENERGY -76.375225324631 Magnitude (Debye) : 1.99535 O -1.665979 -1.297410 0.516865 H -0.794511 -1.238693 0.920266 H -2.173131 -1.541291 1.303136 Water-30water-NPT-pos-1_05077 FINAL SINGLE POINT ENERGY -76.375520532187 Magnitude (Debye) : 1.97574 O -1.671413 -1.295652 0.522749 H -0.791336 -1.224820 0.923971 H -2.183138 -1.560632 1.290751 Water-30water-NPT-pos-1_05078 FINAL SINGLE POINT ENERGY -76.375573493587 Magnitude (Debye) : 1.95273 O -1.676933 -1.293845 0.528748 H -0.786545 -1.211314 0.924424 H -2.195713 -1.581404 1.279996 Water-30water-NPT-pos-1_05079 FINAL SINGLE POINT ENERGY -76.375519770083 Magnitude (Debye) : 1.92687 O -1.682348 -1.291969 0.534825 H -0.783822 -1.198642 0.920929 H -2.210615 -1.603905 1.272093 Water-30water-NPT-pos-1_05080 FINAL SINGLE POINT ENERGY -76.375464566648 Magnitude (Debye) : 1.89872 O -1.687607 -1.290029 0.541003 H -0.785576 -1.187288 0.913482 H -2.226338 -1.627680 1.266584 Water-30water-NPT-pos-1_05081 FINAL SINGLE POINT ENERGY -76.375379384322 Magnitude (Debye) : 1.86928 O -1.692813 -1.288056 0.547311 H -0.792160 -1.177582 0.902951 H -2.240526 -1.651561 1.261880 Water-30water-NPT-pos-1_05082 FINAL SINGLE POINT ENERGY -76.375194786263 Magnitude (Debye) : 1.84023 O -1.698191 -1.286101 0.553731 H -0.801774 -1.169595 0.890953 H -2.250834 -1.674120 1.256342 Water-30water-NPT-pos-1_05083 FINAL SINGLE POINT ENERGY -76.374963318535 Magnitude (Debye) : 1.81392 O -1.704011 -1.284209 0.560166 H -0.811113 -1.163155 0.879461 H -2.255736 -1.694260 1.249195 Water-30water-NPT-pos-1_05084 FINAL SINGLE POINT ENERGY -76.374819413919 Magnitude (Debye) : 1.79306 O -1.710473 -1.282391 0.566450 H -0.816844 -1.158002 0.870172 H -2.254983 -1.711677 1.240967 Water-30water-NPT-pos-1_05085 FINAL SINGLE POINT ENERGY -76.374762295372 Magnitude (Debye) : 1.78033 O -1.717591 -1.280595 0.572396 H -0.817473 -1.154049 0.863872 H -2.249630 -1.727076 1.233455 Water-30water-NPT-pos-1_05086 FINAL SINGLE POINT ENERGY -76.374654994155 Magnitude (Debye) : 1.77753 O -1.725165 -1.278717 0.577848 H -0.814310 -1.151559 0.860244 H -2.241580 -1.741966 1.229190 Water-30water-NPT-pos-1_05087 FINAL SINGLE POINT ENERGY -76.374533091147 Magnitude (Debye) : 1.78469 O -1.732881 -1.276638 0.582724 H -0.810678 -1.151053 0.858245 H -2.232658 -1.757948 1.230360 Water-30water-NPT-pos-1_05088 FINAL SINGLE POINT ENERGY -76.374598828941 Magnitude (Debye) : 1.80008 O -1.740482 -1.274302 0.587057 H -0.810059 -1.153022 0.856724 H -2.223611 -1.775708 1.237591 Water-30water-NPT-pos-1_05089 FINAL SINGLE POINT ENERGY -76.374877946647 Magnitude (Debye) : 1.82107 O -1.747868 -1.271749 0.590988 H -0.814519 -1.157675 0.854851 H -2.213800 -1.794407 1.249416 Water-30water-NPT-pos-1_05090 FINAL SINGLE POINT ENERGY -76.375224019876 Magnitude (Debye) : 1.84505 O -1.755096 -1.269101 0.594713 H -0.823941 -1.164820 0.852285 H -2.201867 -1.812021 1.262945 Water-30water-NPT-pos-1_05091 FINAL SINGLE POINT ENERGY -76.375518075259 Magnitude (Debye) : 1.86985 O -1.762325 -1.266496 0.598399 H -0.836057 -1.173898 0.849131 H -2.186793 -1.826348 1.275177 Water-30water-NPT-pos-1_05092 FINAL SINGLE POINT ENERGY -76.375757611721 Magnitude (Debye) : 1.89406 O -1.769728 -1.264038 0.602129 H -0.847258 -1.184121 0.845716 H -2.168608 -1.835977 1.284129 Water-30water-NPT-pos-1_05093 FINAL SINGLE POINT ENERGY -76.375954057419 Magnitude (Debye) : 1.91701 O -1.777403 -1.261755 0.605897 H -0.854163 -1.194684 0.842197 H -2.148555 -1.840861 1.289432 Water-30water-NPT-pos-1_05094 FINAL SINGLE POINT ENERGY -76.375986062172 Magnitude (Debye) : 1.93844 O -1.785278 -1.259590 0.609630 H -0.855358 -1.204942 0.838191 H -2.128802 -1.842404 1.292368 Water-30water-NPT-pos-1_05095 FINAL SINGLE POINT ENERGY -76.375727823301 Magnitude (Debye) : 1.95778 O -1.793110 -1.257428 0.613235 H -0.852125 -1.214462 0.832712 H -2.111852 -1.842965 1.295317 Water-30water-NPT-pos-1_05096 FINAL SINGLE POINT ENERGY -76.375320669431 Magnitude (Debye) : 1.97360 O -1.800580 -1.255169 0.616643 H -0.847612 -1.222966 0.824533 H -2.099757 -1.844781 1.300557 Water-30water-NPT-pos-1_05097 FINAL SINGLE POINT ENERGY -76.375067075761 Magnitude (Debye) : 1.98382 O -1.807426 -1.252792 0.619867 H -0.845170 -1.230273 0.812679 H -2.093467 -1.848720 1.308901 Water-30water-NPT-pos-1_05098 FINAL SINGLE POINT ENERGY -76.375067238965 Magnitude (Debye) : 1.98631 O -1.813529 -1.250382 0.623007 H -0.846955 -1.236288 0.796750 H -2.092694 -1.853733 1.319133 Water-30water-NPT-pos-1_05099 FINAL SINGLE POINT ENERGY -76.375239970680 Magnitude (Debye) : 1.97970 O -1.818915 -1.248076 0.626197 H -0.853215 -1.241008 0.776991 H -2.096319 -1.857485 1.328744 Water-30water-NPT-pos-1_05100 FINAL SINGLE POINT ENERGY -76.375497456278 Magnitude (Debye) : 1.96389 O -1.823733 -1.245992 0.629526 H -0.862254 -1.244541 0.754165 H -2.103003 -1.857606 1.335318 Water-30water-NPT-pos-1_05101 FINAL SINGLE POINT ENERGY -76.375788267098 Magnitude (Debye) : 1.94018 O -1.828193 -1.244174 0.632988 H -0.871086 -1.247112 0.729299 H -2.111665 -1.852734 1.337662 Water-30water-NPT-pos-1_05102 FINAL SINGLE POINT ENERGY -76.376029584780 Magnitude (Debye) : 1.91107 O -1.832488 -1.242575 0.636469 H -0.876741 -1.249055 0.703425 H -2.121728 -1.843017 1.336316 Water-30water-NPT-pos-1_05103 FINAL SINGLE POINT ENERGY -76.376042237119 Magnitude (Debye) : 1.87974 O -1.836683 -1.241061 0.639767 H -0.877861 -1.250769 0.677435 H -2.133170 -1.830063 1.333465 Water-30water-NPT-pos-1_05104 FINAL SINGLE POINT ENERGY -76.375704736240 Magnitude (Debye) : 1.84921 O -1.840686 -1.239463 0.642631 H -0.875543 -1.252684 0.652121 H -2.146321 -1.816318 1.332222 Water-30water-NPT-pos-1_05105 FINAL SINGLE POINT ENERGY -76.375133763584 Magnitude (Debye) : 1.82151 O -1.844305 -1.237639 0.644840 H -0.872707 -1.255227 0.628332 H -2.161369 -1.803903 1.335277 Water-30water-NPT-pos-1_05106 FINAL SINGLE POINT ENERGY -76.374564874115 Magnitude (Debye) : 1.79755 O -1.847386 -1.235554 0.646286 H -0.872514 -1.258804 0.607016 H -2.177742 -1.793419 1.343462 Water-30water-NPT-pos-1_05107 FINAL SINGLE POINT ENERGY -76.374086430309 Magnitude (Debye) : 1.77771 O -1.849906 -1.233280 0.647005 H -0.876880 -1.263781 0.589107 H -2.193881 -1.783639 1.355301 Water-30water-NPT-pos-1_05108 FINAL SINGLE POINT ENERGY -76.373715854465 Magnitude (Debye) : 1.76249 O -1.851985 -1.230945 0.647124 H -0.885699 -1.270466 0.575317 H -2.207694 -1.772351 1.367972 Water-30water-NPT-pos-1_05109 FINAL SINGLE POINT ENERGY -76.373536884709 Magnitude (Debye) : 1.75273 O -1.853842 -1.228649 0.646775 H -0.896833 -1.279115 0.566016 H -2.217345 -1.757602 1.378825 Water-30water-NPT-pos-1_05110 FINAL SINGLE POINT ENERGY -76.373648392430 Magnitude (Debye) : 1.74951 O -1.855718 -1.226424 0.646022 H -0.906868 -1.289928 0.561220 H -2.221897 -1.738549 1.386539 Water-30water-NPT-pos-1_05111 FINAL SINGLE POINT ENERGY -76.374038986492 Magnitude (Debye) : 1.75408 O -1.857775 -1.224227 0.644830 H -0.912609 -1.303011 0.560739 H -2.221565 -1.715710 1.391611 Water-30water-NPT-pos-1_05112 FINAL SINGLE POINT ENERGY -76.374519130021 Magnitude (Debye) : 1.76758 O -1.859993 -1.221967 0.643057 H -0.912762 -1.318271 0.564366 H -2.217611 -1.690743 1.396232 Water-30water-NPT-pos-1_05113 FINAL SINGLE POINT ENERGY -76.374888065969 Magnitude (Debye) : 1.79015 O -1.862163 -1.219555 0.640508 H -0.908678 -1.335289 0.571961 H -2.211855 -1.665721 1.403462 Water-30water-NPT-pos-1_05114 FINAL SINGLE POINT ENERGY -76.375149093556 Magnitude (Debye) : 1.82033 O -1.863986 -1.216970 0.637041 H -0.903541 -1.353322 0.583334 H -2.205890 -1.642090 1.415682 Water-30water-NPT-pos-1_05115 FINAL SINGLE POINT ENERGY -76.375351430833 Magnitude (Debye) : 1.85526 O -1.865222 -1.214297 0.632676 H -0.900700 -1.371462 0.598063 H -2.200382 -1.619842 1.432997 Water-30water-NPT-pos-1_05116 FINAL SINGLE POINT ENERGY -76.375413768975 Magnitude (Debye) : 1.89154 O -1.865769 -1.211695 0.627616 H -0.902274 -1.388864 0.615422 H -2.195039 -1.597576 1.452908 Water-30water-NPT-pos-1_05117 FINAL SINGLE POINT ENERGY -76.375313169317 Magnitude (Debye) : 1.92597 O -1.865651 -1.209324 0.622159 H -0.908499 -1.404943 0.634442 H -2.189231 -1.573367 1.471558 Water-30water-NPT-pos-1_05118 FINAL SINGLE POINT ENERGY -76.375150866495 Magnitude (Debye) : 1.95601 O -1.864980 -1.207280 0.616583 H -0.917745 -1.419475 0.654060 H -2.182677 -1.545657 1.485491 Water-30water-NPT-pos-1_05119 FINAL SINGLE POINT ENERGY -76.375038397983 Magnitude (Debye) : 1.98009 O -1.863900 -1.205580 0.611062 H -0.927151 -1.432580 0.673283 H -2.175778 -1.513725 1.492863 Water-30water-NPT-pos-1_05120 FINAL SINGLE POINT ENERGY -76.374988383144 Magnitude (Debye) : 1.99768 O -1.862524 -1.204181 0.605635 H -0.933758 -1.444536 0.691273 H -2.169597 -1.477721 1.493881 Water-30water-NPT-pos-1_05121 FINAL SINGLE POINT ENERGY -76.374924889704 Magnitude (Debye) : 2.00898 O -1.860872 -1.203023 0.600219 H -0.935823 -1.455491 0.707333 H -2.165621 -1.438403 1.490618 Water-30water-NPT-pos-1_05122 FINAL SINGLE POINT ENERGY -76.374791501143 Magnitude (Debye) : 2.01446 O -1.858844 -1.202077 0.594668 H -0.933569 -1.465236 0.720822 H -2.165379 -1.396724 1.486232 Water-30water-NPT-pos-1_05123 FINAL SINGLE POINT ENERGY -76.374678476745 Magnitude (Debye) : 2.01437 O -1.856280 -1.201364 0.588857 H -0.928886 -1.473239 0.731167 H -2.169913 -1.353395 1.483554 Water-30water-NPT-pos-1_05124 FINAL SINGLE POINT ENERGY -76.374696573730 Magnitude (Debye) : 2.00860 O -1.853047 -1.200948 0.582776 H -0.924269 -1.478913 0.737991 H -2.179261 -1.308663 1.483502 Water-30water-NPT-pos-1_05125 FINAL SINGLE POINT ENERGY -76.374793351236 Magnitude (Debye) : 1.99683 O -1.849119 -1.200889 0.576557 H -0.921680 -1.481905 0.741286 H -2.192255 -1.262466 1.484418 Water-30water-NPT-pos-1_05126 FINAL SINGLE POINT ENERGY -76.374873934197 Magnitude (Debye) : 1.97903 O -1.844600 -1.201200 0.570409 H -0.921800 -1.482284 0.741497 H -2.206830 -1.214877 1.482952 Water-30water-NPT-pos-1_05127 FINAL SINGLE POINT ENERGY -76.374955246504 Magnitude (Debye) : 1.95598 O -1.839690 -1.201823 0.564512 H -0.923772 -1.480561 0.739524 H -2.220674 -1.166368 1.475742 Water-30water-NPT-pos-1_05128 FINAL SINGLE POINT ENERGY -76.375124750860 Magnitude (Debye) : 1.92931 O -1.834643 -1.202654 0.558941 H -0.925517 -1.477571 0.736599 H -2.231850 -1.117703 1.460771 Water-30water-NPT-pos-1_05129 FINAL SINGLE POINT ENERGY -76.375403436832 Magnitude (Debye) : 1.90145 O -1.829691 -1.203588 0.553641 H -0.924600 -1.474174 0.734059 H -2.239208 -1.069620 1.437980 Water-30water-NPT-pos-1_05130 FINAL SINGLE POINT ENERGY -76.375659424244 Magnitude (Debye) : 1.87535 O -1.824960 -1.204574 0.548440 H -0.919476 -1.470877 0.733032 H -2.242557 -1.022494 1.409329 Water-30water-NPT-pos-1_05131 FINAL SINGLE POINT ENERGY -76.375663558247 Magnitude (Debye) : 1.85413 O -1.820409 -1.205643 0.543099 H -0.910425 -1.467582 0.734187 H -2.242604 -0.976126 1.378338 Water-30water-NPT-pos-1_05132 FINAL SINGLE POINT ENERGY -76.375392066202 Magnitude (Debye) : 1.84037 O -1.815871 -1.206901 0.537393 H -0.899497 -1.463674 0.737676 H -2.240527 -0.929845 1.348946 Water-30water-NPT-pos-1_05133 FINAL SINGLE POINT ENERGY -76.375083757543 Magnitude (Debye) : 1.83537 O -1.811158 -1.208466 0.531205 H -0.889504 -1.458368 0.743287 H -2.237175 -0.883031 1.323822 Water-30water-NPT-pos-1_05134 FINAL SINGLE POINT ENERGY -76.374925861312 Magnitude (Debye) : 1.83899 O -1.806177 -1.210390 0.524592 H -0.882778 -1.451115 0.750671 H -2.232347 -0.835851 1.303080 Water-30water-NPT-pos-1_05135 FINAL SINGLE POINT ENERGY -76.374892059307 Magnitude (Debye) : 1.84998 O -1.800972 -1.212609 0.517757 H -0.880321 -1.441841 0.759537 H -2.224872 -0.789673 1.284501 Water-30water-NPT-pos-1_05136 FINAL SINGLE POINT ENERGY -76.374950609992 Magnitude (Debye) : 1.86646 O -1.795685 -1.214958 0.510936 H -0.881518 -1.431000 0.769760 H -2.213412 -0.746696 1.265062 Water-30water-NPT-pos-1_05137 FINAL SINGLE POINT ENERGY -76.375157245796 Magnitude (Debye) : 1.88632 O -1.790491 -1.217239 0.504308 H -0.884432 -1.419467 0.781386 H -2.197313 -0.709054 1.242492 Water-30water-NPT-pos-1_05138 FINAL SINGLE POINT ENERGY -76.375512178010 Magnitude (Debye) : 1.90772 O -1.785527 -1.219299 0.497940 H -0.886634 -1.408306 0.794488 H -2.177044 -0.677960 1.216110 Water-30water-NPT-pos-1_05139 FINAL SINGLE POINT ENERGY -76.375823276249 Magnitude (Debye) : 1.92932 O -1.780816 -1.221087 0.491799 H -0.886330 -1.398488 0.808884 H -2.154212 -0.653176 1.186980 Water-30water-NPT-pos-1_05140 FINAL SINGLE POINT ENERGY -76.375807243699 Magnitude (Debye) : 1.95017 O -1.776241 -1.222678 0.485792 H -0.883228 -1.390717 0.823857 H -2.131254 -0.632943 1.157559 Water-30water-NPT-pos-1_05141 FINAL SINGLE POINT ENERGY -76.375439447757 Magnitude (Debye) : 1.96924 O -1.771577 -1.224234 0.479824 H -0.878575 -1.385425 0.838122 H -2.110857 -0.614578 1.130809 Water-30water-NPT-pos-1_05142 FINAL SINGLE POINT ENERGY -76.375038509250 Magnitude (Debye) : 1.98506 O -1.766597 -1.225908 0.473875 H -0.874368 -1.382898 0.850143 H -2.095131 -0.595801 1.108843 Water-30water-NPT-pos-1_05143 FINAL SINGLE POINT ENERGY -76.374862073530 Magnitude (Debye) : 1.99563 O -1.761171 -1.227742 0.468034 H -0.872326 -1.383373 0.858627 H -2.084931 -0.576166 1.091797 Water-30water-NPT-pos-1_05144 FINAL SINGLE POINT ENERGY -76.374873354704 Magnitude (Debye) : 1.99886 O -1.755309 -1.229630 0.462475 H -0.873114 -1.387090 0.862919 H -2.079821 -0.557482 1.077869 Water-30water-NPT-pos-1_05145 FINAL SINGLE POINT ENERGY -76.374986230056 Magnitude (Debye) : 1.99322 O -1.749140 -1.231374 0.457368 H -0.876045 -1.394279 0.863196 H -2.078628 -0.542819 1.064522 Water-30water-NPT-pos-1_05146 FINAL SINGLE POINT ENERGY -76.375231715265 Magnitude (Debye) : 1.97834 O -1.742857 -1.232790 0.452789 H -0.879307 -1.405127 0.860390 H -2.080135 -0.534943 1.049846 Water-30water-NPT-pos-1_05147 FINAL SINGLE POINT ENERGY -76.375619546670 Magnitude (Debye) : 1.95523 O -1.736653 -1.233792 0.448699 H -0.880690 -1.419673 0.855826 H -2.083536 -0.535136 1.033341 Water-30water-NPT-pos-1_05148 FINAL SINGLE POINT ENERGY -76.375962662740 Magnitude (Debye) : 1.92621 O -1.730635 -1.234441 0.444959 H -0.878658 -1.437667 0.850662 H -2.088657 -0.542672 1.016103 Water-30water-NPT-pos-1_05149 FINAL SINGLE POINT ENERGY -76.375957895651 Magnitude (Debye) : 1.89448 O -1.724780 -1.234942 0.441381 H -0.873214 -1.458402 0.845430 H -2.095965 -0.555014 1.000526 Water-30water-NPT-pos-1_05150 FINAL SINGLE POINT ENERGY -76.375550760828 Magnitude (Debye) : 1.86330 O -1.718942 -1.235582 0.437785 H -0.865967 -1.480685 0.839960 H -2.106270 -0.568816 0.989499 Water-30water-NPT-pos-1_05151 FINAL SINGLE POINT ENERGY -76.375002859947 Magnitude (Debye) : 1.83501 O -1.712952 -1.236609 0.434060 H -0.859335 -1.503023 0.833741 H -2.120020 -0.581654 0.985130 Water-30water-NPT-pos-1_05152 FINAL SINGLE POINT ENERGY -76.374522672336 Magnitude (Debye) : 1.81085 O -1.706738 -1.238116 0.430208 H -0.855430 -1.523988 0.826435 H -2.136492 -0.593485 0.987627 Water-30water-NPT-pos-1_05153 FINAL SINGLE POINT ENERGY -76.374083762807 Magnitude (Debye) : 1.79135 O -1.700376 -1.240015 0.426323 H -0.855210 -1.542577 0.818235 H -2.153653 -0.606581 0.995254 Water-30water-NPT-pos-1_05154 FINAL SINGLE POINT ENERGY -76.373715774047 Magnitude (Debye) : 1.77699 O -1.694062 -1.242119 0.422513 H -0.858154 -1.558433 0.809947 H -2.168922 -0.624015 1.005410 Water-30water-NPT-pos-1_05155 FINAL SINGLE POINT ENERGY -76.373600312657 Magnitude (Debye) : 1.76843 O -1.688032 -1.244240 0.418834 H -0.862486 -1.571852 0.802826 H -2.180204 -0.648034 1.015896 Water-30water-NPT-pos-1_05156 FINAL SINGLE POINT ENERGY -76.373840744077 Magnitude (Debye) : 1.76662 O -1.682479 -1.246267 0.415259 H -0.865897 -1.583545 0.798184 H -2.186599 -0.679180 1.025706 Water-30water-NPT-pos-1_05157 FINAL SINGLE POINT ENERGY -76.374306646201 Magnitude (Debye) : 1.77277 O -1.677472 -1.248202 0.411691 H -0.866586 -1.594193 0.796868 H -2.188661 -0.716214 1.035284 Water-30water-NPT-pos-1_05158 FINAL SINGLE POINT ENERGY -76.374731637294 Magnitude (Debye) : 1.78775 O -1.672921 -1.250160 0.408007 H -0.864103 -1.604003 0.798852 H -2.188212 -0.756638 1.046299 Water-30water-NPT-pos-1_05159 FINAL SINGLE POINT ENERGY -76.375003810497 Magnitude (Debye) : 1.81114 O -1.668612 -1.252313 0.404117 H -0.859467 -1.612578 0.803178 H -2.187617 -0.797745 1.060823 Water-30water-NPT-pos-1_05160 FINAL SINGLE POINT ENERGY -76.375208373438 Magnitude (Debye) : 1.84071 O -1.664330 -1.254802 0.400029 H -0.854476 -1.619161 0.808309 H -2.188598 -0.837817 1.079914 Water-30water-NPT-pos-1_05161 FINAL SINGLE POINT ENERGY -76.375336317134 Magnitude (Debye) : 1.87283 O -1.659975 -1.257667 0.395894 H -0.850723 -1.623052 0.812660 H -2.191300 -0.876708 1.102423 Water-30water-NPT-pos-1_05162 FINAL SINGLE POINT ENERGY -76.375312093070 Magnitude (Debye) : 1.90351 O -1.655600 -1.260856 0.391972 H -0.848842 -1.623950 0.815051 H -2.194410 -0.915354 1.125131 Water-30water-NPT-pos-1_05163 FINAL SINGLE POINT ENERGY -76.375204656359 Magnitude (Debye) : 1.92929 O -1.651359 -1.264278 0.388526 H -0.848194 -1.622086 0.814945 H -2.196179 -0.954731 1.144166 Water-30water-NPT-pos-1_05164 FINAL SINGLE POINT ENERGY -76.375202334025 Magnitude (Debye) : 1.94797 O -1.647435 -1.267853 0.385722 H -0.847017 -1.618142 0.812453 H -2.195454 -0.995149 1.156564 Water-30water-NPT-pos-1_05165 FINAL SINGLE POINT ENERGY -76.375385657268 Magnitude (Debye) : 1.95875 O -1.643966 -1.271540 0.383585 H -0.843024 -1.612970 0.808076 H -2.192261 -1.036120 1.161234 Water-30water-NPT-pos-1_05166 FINAL SINGLE POINT ENERGY -76.375620460777 Magnitude (Debye) : 1.96216 O -1.640983 -1.275352 0.382003 H -0.834326 -1.607173 0.802269 H -2.187930 -1.076570 1.159247 Water-30water-NPT-pos-1_05167 FINAL SINGLE POINT ENERGY -76.375684682170 Magnitude (Debye) : 1.95945 O -1.638377 -1.279350 0.380775 H -0.820298 -1.600770 0.795053 H -2.184813 -1.115173 1.153494 Water-30water-NPT-pos-1_05168 FINAL SINGLE POINT ENERGY -76.375542926718 Magnitude (Debye) : 1.95188 O -1.635932 -1.283623 0.379682 H -0.801899 -1.593160 0.785945 H -2.185504 -1.150793 1.147633 Water-30water-NPT-pos-1_05169 FINAL SINGLE POINT ENERGY -76.375349721248 Magnitude (Debye) : 1.94000 O -1.633423 -1.288244 0.378580 H -0.781268 -1.583414 0.774288 H -2.191611 -1.182859 1.144383 Water-30water-NPT-pos-1_05170 FINAL SINGLE POINT ENERGY -76.375147380214 Magnitude (Debye) : 1.92356 O -1.630736 -1.293242 0.377467 H -0.760861 -1.570680 0.759702 H -2.202712 -1.211416 1.144075 Water-30water-NPT-pos-1_05171 FINAL SINGLE POINT ENERGY -76.374825102678 Magnitude (Debye) : 1.90213 O -1.627906 -1.298601 0.376457 H -0.742634 -1.554506 0.742420 H -2.216377 -1.236819 1.144694 Water-30water-NPT-pos-1_05172 FINAL SINGLE POINT ENERGY -76.374422332178 Magnitude (Debye) : 1.87589 O -1.625084 -1.304271 0.375683 H -0.727532 -1.534946 0.723350 H -2.229271 -1.259354 1.143366 Water-30water-NPT-pos-1_05173 FINAL SINGLE POINT ENERGY -76.374120377151 Magnitude (Debye) : 1.84614 O -1.622456 -1.310188 0.375198 H -0.715395 -1.512498 0.703929 H -2.238489 -1.279049 1.138002 Water-30water-NPT-pos-1_05174 FINAL SINGLE POINT ENERGY -76.374004350254 Magnitude (Debye) : 1.81537 O -1.620174 -1.316282 0.374928 H -0.705264 -1.487907 0.685831 H -2.242459 -1.295705 1.128229 Water-30water-NPT-pos-1_05175 FINAL SINGLE POINT ENERGY -76.373928170878 Magnitude (Debye) : 1.78709 O -1.618299 -1.322487 0.374679 H -0.695989 -1.461925 0.670628 H -2.241313 -1.309007 1.115603 Water-30water-NPT-pos-1_05176 FINAL SINGLE POINT ENERGY -76.373695419333 Magnitude (Debye) : 1.76541 O -1.616762 -1.328751 0.374172 H -0.686914 -1.435131 0.659479 H -2.236764 -1.318649 1.103262 Water-30water-NPT-pos-1_05177 FINAL SINGLE POINT ENERGY -76.373333784969 Magnitude (Debye) : 1.75397 O -1.615389 -1.335042 0.373117 H -0.678297 -1.407889 0.652985 H -2.231402 -1.324400 1.094987 Water-30water-NPT-pos-1_05178 FINAL SINGLE POINT ENERGY -76.373139419606 Magnitude (Debye) : 1.75492 O -1.613988 -1.341340 0.371315 H -0.671220 -1.380441 0.651214 H -2.227359 -1.326089 1.093647 Water-30water-NPT-pos-1_05179 FINAL SINGLE POINT ENERGY -76.373247255067 Magnitude (Debye) : 1.76837 O -1.612460 -1.347631 0.368749 H -0.667076 -1.353032 0.653854 H -2.224954 -1.323582 1.099637 Water-30water-NPT-pos-1_05180 FINAL SINGLE POINT ENERGY -76.373512920711 Magnitude (Debye) : 1.79268 O -1.610848 -1.353897 0.365604 H -0.666967 -1.325991 0.660380 H -2.222481 -1.316815 1.110576 Water-30water-NPT-pos-1_05181 FINAL SINGLE POINT ENERGY -76.373822866376 Magnitude (Debye) : 1.82513 O -1.609287 -1.360102 0.362170 H -0.671272 -1.299737 0.670161 H -2.217373 -1.305885 1.122569 Water-30water-NPT-pos-1_05182 FINAL SINGLE POINT ENERGY -76.374237634223 Magnitude (Debye) : 1.86254 O -1.607923 -1.366196 0.358732 H -0.679529 -1.274713 0.682503 H -2.207688 -1.291118 1.131932 Water-30water-NPT-pos-1_05183 FINAL SINGLE POINT ENERGY -76.374768971041 Magnitude (Debye) : 1.90199 O -1.606847 -1.372123 0.355487 H -0.690584 -1.251324 0.696647 H -2.193005 -1.273057 1.136364 Water-30water-NPT-pos-1_05184 FINAL SINGLE POINT ENERGY -76.375180839484 Magnitude (Debye) : 1.94108 O -1.606062 -1.377823 0.352510 H -0.702907 -1.229913 0.711732 H -2.174624 -1.252341 1.135400 Water-30water-NPT-pos-1_05185 FINAL SINGLE POINT ENERGY -76.375149369578 Magnitude (Debye) : 1.97803 O -1.605479 -1.383243 0.349764 H -0.714979 -1.210781 0.726728 H -2.155273 -1.229525 1.130307 Water-30water-NPT-pos-1_05186 FINAL SINGLE POINT ENERGY -76.374590258794 Magnitude (Debye) : 2.01143 O -1.604943 -1.388339 0.347147 H -0.725615 -1.194273 0.740415 H -2.138432 -1.204970 1.123427 Water-30water-NPT-pos-1_05187 FINAL SINGLE POINT ENERGY -76.373797164750 Magnitude (Debye) : 2.03978 O -1.604296 -1.393071 0.344571 H -0.734105 -1.180836 0.751456 H -2.127287 -1.178920 1.116924 Water-30water-NPT-pos-1_05188 FINAL SINGLE POINT ENERGY -76.373141975913 Magnitude (Debye) : 2.06109 O -1.603448 -1.397388 0.342050 H -0.740146 -1.171005 0.758609 H -2.123629 -1.151826 1.111389 Water-30water-NPT-pos-1_05189 FINAL SINGLE POINT ENERGY -76.372788344133 Magnitude (Debye) : 2.07291 O -1.602417 -1.401206 0.339716 H -0.743652 -1.165297 0.760981 H -2.127353 -1.124662 1.105287 Water-30water-NPT-pos-1_05190 FINAL SINGLE POINT ENERGY -76.372773944384 Magnitude (Debye) : 2.07291 O -1.601307 -1.404419 0.337758 H -0.744539 -1.164097 0.758230 H -2.136884 -1.098883 1.095805 Water-30water-NPT-pos-1_05191 FINAL SINGLE POINT ENERGY -76.373168748902 Magnitude (Debye) : 2.05960 O -1.600258 -1.406932 0.336324 H -0.742601 -1.167558 0.750640 H -2.150116 -1.075986 1.080339 Water-30water-NPT-pos-1_05192 FINAL SINGLE POINT ENERGY -76.373956078294 Magnitude (Debye) : 2.03279 O -1.599393 -1.408691 0.335441 H -0.737559 -1.175570 0.739041 H -2.165217 -1.057012 1.057631 Water-30water-NPT-pos-1_05193 FINAL SINGLE POINT ENERGY -76.374888110492 Magnitude (Debye) : 1.99379 O -1.598777 -1.409702 0.335004 H -0.729284 -1.187799 0.724614 H -2.181085 -1.042197 1.028213 Water-30water-NPT-pos-1_05194 FINAL SINGLE POINT ENERGY -76.375536076763 Magnitude (Debye) : 1.94522 O -1.598385 -1.410037 0.334793 H -0.718099 -1.203763 0.708630 H -2.197518 -1.030832 0.994270 Water-30water-NPT-pos-1_05195 FINAL SINGLE POINT ENERGY -76.375537471184 Magnitude (Debye) : 1.89067 O -1.598105 -1.409817 0.334531 H -0.704983 -1.222908 0.692256 H -2.215062 -1.021421 0.958964 Water-30water-NPT-pos-1_05196 FINAL SINGLE POINT ENERGY -76.374839383174 Magnitude (Debye) : 1.83394 O -1.597785 -1.409188 0.333961 H -0.691492 -1.244627 0.676486 H -2.234381 -1.012215 0.925360 Water-30water-NPT-pos-1_05197 FINAL SINGLE POINT ENERGY -76.373616252210 Magnitude (Debye) : 1.77840 O -1.597311 -1.408270 0.332909 H -0.679410 -1.268240 0.662204 H -2.255327 -1.001968 0.895316 Water-30water-NPT-pos-1_05198 FINAL SINGLE POINT ENERGY -76.372075182872 Magnitude (Debye) : 1.72681 O -1.596676 -1.407124 0.331310 H -0.670272 -1.292952 0.650261 H -2.276307 -0.990459 0.869040 Water-30water-NPT-pos-1_05199 FINAL SINGLE POINT ENERGY -76.370465932655 Magnitude (Debye) : 1.68150 O -1.595976 -1.405762 0.329174 H -0.664984 -1.317869 0.641518 H -2.294602 -0.978391 0.845624 Water-30water-NPT-pos-1_05200 FINAL SINGLE POINT ENERGY -76.369115831796 Magnitude (Debye) : 1.64468 O -1.595361 -1.404177 0.326523 H -0.663683 -1.342061 0.636819 H -2.307417 -0.966792 0.824041 Water-30water-NPT-pos-1_05201 FINAL SINGLE POINT ENERGY -76.368332146924 Magnitude (Debye) : 1.61855 O -1.594960 -1.402382 0.323343 H -0.665855 -1.364654 0.636917 H -2.312932 -0.956387 0.803898 Water-30water-NPT-pos-1_05202 FINAL SINGLE POINT ENERGY -76.368206154647 Magnitude (Debye) : 1.60529 O -1.594828 -1.400434 0.319573 H -0.670638 -1.384908 0.642374 H -2.310904 -0.947167 0.785716 Water-30water-NPT-pos-1_05203 FINAL SINGLE POINT ENERGY -76.368603949538 Magnitude (Debye) : 1.60692 O -1.594911 -1.398433 0.315112 H -0.677227 -1.402250 0.653425 H -2.302717 -0.938260 0.770831 Water-30water-NPT-pos-1_05204 FINAL SINGLE POINT ENERGY -76.369365182697 Magnitude (Debye) : 1.62465 O -1.595064 -1.396506 0.309855 H -0.685206 -1.416275 0.669857 H -2.290879 -0.928160 0.760993 Water-30water-NPT-pos-1_05205 FINAL SINGLE POINT ENERGY -76.370452449355 Magnitude (Debye) : 1.65814 O -1.595112 -1.394763 0.303743 H -0.694698 -1.426730 0.690957 H -2.277935 -0.915394 0.757651 Water-30water-NPT-pos-1_05206 FINAL SINGLE POINT ENERGY -76.371788040651 Magnitude (Debye) : 1.70517 O -1.594939 -1.393246 0.296816 H -0.706250 -1.433510 0.715553 H -2.265210 -0.899425 0.761135 Water-30water-NPT-pos-1_05207 FINAL SINGLE POINT ENERGY -76.373109879888 Magnitude (Debye) : 1.76186 O -1.594540 -1.391891 0.289234 H -0.720541 -1.436670 0.742141 H -2.252228 -0.881198 0.770179 Water-30water-NPT-pos-1_05208 FINAL SINGLE POINT ENERGY -76.374122163468 Magnitude (Debye) : 1.82337 O -1.594002 -1.390549 0.281251 H -0.738019 -1.436478 0.769079 H -2.237368 -0.862831 0.782234 Water-30water-NPT-pos-1_05209 FINAL SINGLE POINT ENERGY -76.374749704287 Magnitude (Debye) : 1.88476 O -1.593442 -1.389045 0.273149 H -0.758590 -1.433477 0.794807 H -2.219171 -0.846687 0.794328 Water-30water-NPT-pos-1_05210 FINAL SINGLE POINT ENERGY -76.375025666808 Magnitude (Debye) : 1.94178 O -1.592952 -1.387242 0.265168 H -0.781423 -1.428488 0.818061 H -2.197341 -0.834435 0.803960 Water-30water-NPT-pos-1_05211 FINAL SINGLE POINT ENERGY -76.374905059759 Magnitude (Debye) : 1.99141 O -1.592575 -1.385070 0.257458 H -0.804935 -1.422562 0.838007 H -2.173109 -0.826461 0.809666 Water-30water-NPT-pos-1_05212 FINAL SINGLE POINT ENERGY -76.374287297269 Magnitude (Debye) : 2.03192 O -1.592297 -1.382545 0.250068 H -0.827022 -1.416873 0.854243 H -2.149076 -0.821718 0.811217 Water-30water-NPT-pos-1_05213 FINAL SINGLE POINT ENERGY -76.373271423632 Magnitude (Debye) : 2.06270 O -1.592051 -1.379747 0.242961 H -0.845505 -1.412590 0.866609 H -2.128622 -0.818045 0.809428 Water-30water-NPT-pos-1_05214 FINAL SINGLE POINT ENERGY -76.372284687335 Magnitude (Debye) : 2.08363 O -1.591753 -1.376785 0.236082 H -0.858664 -1.410720 0.874940 H -2.114958 -0.812984 0.805510 Water-30water-NPT-pos-1_05215 FINAL SINGLE POINT ENERGY -76.371814248530 Magnitude (Debye) : 2.09435 O -1.591336 -1.373730 0.229428 H -0.865672 -1.411965 0.878858 H -2.109990 -0.804905 0.800109 Water-30water-NPT-pos-1_05216 FINAL SINGLE POINT ENERGY -76.371982693848 Magnitude (Debye) : 2.09391 O -1.590795 -1.370576 0.223094 H -0.866710 -1.416614 0.877781 H -2.113615 -0.793833 0.792638 Water-30water-NPT-pos-1_05217 FINAL SINGLE POINT ENERGY -76.372582889519 Magnitude (Debye) : 2.08105 O -1.590186 -1.367246 0.217243 H -0.862749 -1.424506 0.871132 H -2.123895 -0.781347 0.781522 Water-30water-NPT-pos-1_05218 FINAL SINGLE POINT ENERGY -76.373399657532 Magnitude (Debye) : 2.05501 O -1.589599 -1.363653 0.212027 H -0.855131 -1.435078 0.858653 H -2.137946 -0.769695 0.765136 Water-30water-NPT-pos-1_05219 FINAL SINGLE POINT ENERGY -76.374315973533 Magnitude (Debye) : 2.01620 O -1.589130 -1.359754 0.207509 H -0.845152 -1.447457 0.840644 H -2.152943 -0.760755 0.742748 Water-30water-NPT-pos-1_05220 FINAL SINGLE POINT ENERGY -76.375149359148 Magnitude (Debye) : 1.96657 O -1.588848 -1.355591 0.203627 H -0.833788 -1.460591 0.818018 H -2.166867 -0.755339 0.714998 Water-30water-NPT-pos-1_05221 FINAL SINGLE POINT ENERGY -76.375600511918 Magnitude (Debye) : 1.90961 O -1.588770 -1.351287 0.200198 H -0.821632 -1.473358 0.792156 H -2.178873 -0.752915 0.683887 Water-30water-NPT-pos-1_05222 FINAL SINGLE POINT ENERGY -76.375408642561 Magnitude (Debye) : 1.85005 O -1.588855 -1.347042 0.196967 H -0.808982 -1.484641 0.764654 H -2.189294 -0.751748 0.652367 Water-30water-NPT-pos-1_05223 FINAL SINGLE POINT ENERGY -76.374607788907 Magnitude (Debye) : 1.79321 O -1.589023 -1.343077 0.193670 H -0.796030 -1.493383 0.737037 H -2.199151 -0.749550 0.623582 Water-30water-NPT-pos-1_05224 FINAL SINGLE POINT ENERGY -76.373499477249 Magnitude (Debye) : 1.74406 O -1.589199 -1.339576 0.190110 H -0.783041 -1.498622 0.710569 H -2.209175 -0.744542 0.599942 Water-30water-NPT-pos-1_05225 FINAL SINGLE POINT ENERGY -76.372374981883 Magnitude (Debye) : 1.70634 O -1.589370 -1.336622 0.186195 H -0.770438 -1.499530 0.686185 H -2.218894 -0.736395 0.582499 Water-30water-NPT-pos-1_05226 FINAL SINGLE POINT ENERGY -76.371417027523 Magnitude (Debye) : 1.68234 O -1.589599 -1.334187 0.181936 H -0.758745 -1.495454 0.664523 H -2.226499 -0.726338 0.571018 Water-30water-NPT-pos-1_05227 FINAL SINGLE POINT ENERGY -76.370826983297 Magnitude (Debye) : 1.67296 O -1.589989 -1.332182 0.177402 H -0.748464 -1.485968 0.645964 H -2.229630 -0.716379 0.564605 Water-30water-NPT-pos-1_05228 FINAL SINGLE POINT ENERGY -76.370839783780 Magnitude (Debye) : 1.67817 O -1.590622 -1.330521 0.172671 H -0.739995 -1.470918 0.630683 H -2.226452 -0.708263 0.562381 Water-30water-NPT-pos-1_05229 FINAL SINGLE POINT ENERGY -76.371521196941 Magnitude (Debye) : 1.69735 O -1.591522 -1.329163 0.167805 H -0.733601 -1.450432 0.618665 H -2.216366 -0.702761 0.563903 Water-30water-NPT-pos-1_05230 FINAL SINGLE POINT ENERGY -76.372675449452 Magnitude (Debye) : 1.72946 O -1.592631 -1.328123 0.162835 H -0.729406 -1.424915 0.609710 H -2.200211 -0.699433 0.569289 Water-30water-NPT-pos-1_05231 FINAL SINGLE POINT ENERGY -76.373943284482 Magnitude (Debye) : 1.77290 O -1.593828 -1.327456 0.157774 H -0.727357 -1.395046 0.603432 H -2.179969 -0.696873 0.579057 Water-30water-NPT-pos-1_05232 FINAL SINGLE POINT ENERGY -76.375015292509 Magnitude (Debye) : 1.82529 O -1.594975 -1.327208 0.152647 H -0.727196 -1.361783 0.599245 H -2.158073 -0.693434 0.593703 Water-30water-NPT-pos-1_05233 FINAL SINGLE POINT ENERGY -76.375647058063 Magnitude (Debye) : 1.88324 O -1.595970 -1.327359 0.147531 H -0.728460 -1.326340 0.596380 H -2.136511 -0.688252 0.613082 Water-30water-NPT-pos-1_05234 FINAL SINGLE POINT ENERGY -76.375632356239 Magnitude (Debye) : 1.94241 O -1.596778 -1.327778 0.142586 H -0.730541 -1.290152 0.593884 H -2.116264 -0.681979 0.635933 Water-30water-NPT-pos-1_05235 FINAL SINGLE POINT ENERGY -76.374899798415 Magnitude (Debye) : 1.99789 O -1.597419 -1.328238 0.138049 H -0.732782 -1.254804 0.590656 H -2.097476 -0.676613 0.659979 Water-30water-NPT-pos-1_05236 FINAL SINGLE POINT ENERGY -76.373698371719 Magnitude (Debye) : 2.04496 O -1.597922 -1.328490 0.134180 H -0.734546 -1.221902 0.585544 H -2.080114 -0.674583 0.682608 Water-30water-NPT-pos-1_05237 FINAL SINGLE POINT ENERGY -76.372489905574 Magnitude (Debye) : 2.07984 O -1.598301 -1.328331 0.131197 H -0.735232 -1.192915 0.577471 H -2.064553 -0.677733 0.701718 Water-30water-NPT-pos-1_05238 FINAL SINGLE POINT ENERGY -76.371706644640 Magnitude (Debye) : 2.10024 O -1.598533 -1.327658 0.129222 H -0.734272 -1.168995 0.565592 H -2.051781 -0.686694 0.716330 Water-30water-NPT-pos-1_05239 FINAL SINGLE POINT ENERGY -76.371506625091 Magnitude (Debye) : 2.10548 O -1.598569 -1.326474 0.128259 H -0.731140 -1.150872 0.549423 H -2.043299 -0.700736 0.726823 Water-30water-NPT-pos-1_05240 FINAL SINGLE POINT ENERGY -76.371876762030 Magnitude (Debye) : 2.09633 O -1.598339 -1.324880 0.128204 H -0.725394 -1.138795 0.528904 H -2.040792 -0.718040 0.734763 Water-30water-NPT-pos-1_05241 FINAL SINGLE POINT ENERGY -76.372742369411 Magnitude (Debye) : 2.07462 O -1.597780 -1.323028 0.128889 H -0.716807 -1.132544 0.504392 H -2.045594 -0.736402 0.742271 Water-30water-NPT-pos-1_05242 FINAL SINGLE POINT ENERGY -76.373916045851 Magnitude (Debye) : 2.04263 O -1.596863 -1.321053 0.130155 H -0.705524 -1.131501 0.476602 H -2.058024 -0.754218 0.751017 Water-30water-NPT-pos-1_05243 FINAL SINGLE POINT ENERGY -76.375005112232 Magnitude (Debye) : 2.00232 O -1.595623 -1.319020 0.131916 H -0.692159 -1.134775 0.446496 H -2.076860 -0.771218 0.761316 Water-30water-NPT-pos-1_05244 FINAL SINGLE POINT ENERGY -76.375562630231 Magnitude (Debye) : 1.95522 O -1.594159 -1.316918 0.134170 H -0.677776 -1.141337 0.415185 H -2.099394 -0.788378 0.772018 Water-30water-NPT-pos-1_05245 FINAL SINGLE POINT ENERGY -76.375420283853 Magnitude (Debye) : 1.90284 O -1.592601 -1.314712 0.136948 H -0.663732 -1.150131 0.383875 H -2.122156 -0.807084 0.781286 Water-30water-NPT-pos-1_05246 FINAL SINGLE POINT ENERGY -76.374785685536 Magnitude (Debye) : 1.84723 O -1.591072 -1.312397 0.140247 H -0.651428 -1.160144 0.353834 H -2.141902 -0.828216 0.787666 Water-30water-NPT-pos-1_05247 FINAL SINGLE POINT ENERGY -76.373944714460 Magnitude (Debye) : 1.79139 O -1.589651 -1.310033 0.143987 H -0.642029 -1.170432 0.326369 H -2.156423 -0.851625 0.790874 Water-30water-NPT-pos-1_05248 FINAL SINGLE POINT ENERGY -76.373073896727 Magnitude (Debye) : 1.73933 O -1.588361 -1.307748 0.147995 H -0.636217 -1.180130 0.302767 H -2.165001 -0.876075 0.792097 Water-30water-NPT-pos-1_05249 FINAL SINGLE POINT ENERGY -76.372219367843 Magnitude (Debye) : 1.69575 O -1.587170 -1.305715 0.152023 H -0.633981 -1.188458 0.284217 H -2.168426 -0.899549 0.793798 Water-30water-NPT-pos-1_05250 FINAL SINGLE POINT ENERGY -76.371518437561 Magnitude (Debye) : 1.66528 O -1.586029 -1.304110 0.155798 H -0.634531 -1.194742 0.271720 H -2.168456 -0.919862 0.798976 Water-30water-NPT-pos-1_05251 FINAL SINGLE POINT ENERGY -76.371219819843 Magnitude (Debye) : 1.65161 O -1.584928 -1.303057 0.159104 H -0.636403 -1.198450 0.265993 H -2.166720 -0.935482 0.809946 Water-30water-NPT-pos-1_05252 FINAL SINGLE POINT ENERGY -76.371422525284 Magnitude (Debye) : 1.65637 O -1.583943 -1.302583 0.161863 H -0.637885 -1.199242 0.267420 H -2.163583 -0.946162 0.827140 Water-30water-NPT-pos-1_05253 FINAL SINGLE POINT ENERGY -76.371982320580 Magnitude (Debye) : 1.67860 O -1.583210 -1.302617 0.164151 H -0.637720 -1.197042 0.276015 H -2.157897 -0.952919 0.848832 Water-30water-NPT-pos-1_05254 FINAL SINGLE POINT ENERGY -76.372741985888 Magnitude (Debye) : 1.71507 O -1.582836 -1.303031 0.166151 H -0.635780 -1.192106 0.291383 H -2.147848 -0.957401 0.872043 Water-30water-NPT-pos-1_05255 FINAL SINGLE POINT ENERGY -76.373619136548 Magnitude (Debye) : 1.76135 O -1.582824 -1.303685 0.168074 H -0.633230 -1.185033 0.312685 H -2.132136 -0.961152 0.893897 Water-30water-NPT-pos-1_05256 FINAL SINGLE POINT ENERGY -76.374526308901 Magnitude (Debye) : 1.81305 O -1.583056 -1.304465 0.170089 H -0.632007 -1.176697 0.338657 H -2.110741 -0.965121 0.912635 Water-30water-NPT-pos-1_05257 FINAL SINGLE POINT ENERGY -76.375266857258 Magnitude (Debye) : 1.86639 O -1.583338 -1.305295 0.172292 H -0.633935 -1.168123 0.367719 H -2.085100 -0.969497 0.928054 Water-30water-NPT-pos-1_05258 FINAL SINGLE POINT ENERGY -76.375596674670 Magnitude (Debye) : 1.91832 O -1.583460 -1.306139 0.174698 H -0.639916 -1.160332 0.398134 H -2.057816 -0.973815 0.941370 Water-30water-NPT-pos-1_05259 FINAL SINGLE POINT ENERGY -76.375399158154 Magnitude (Debye) : 1.96659 O -1.583259 -1.306984 0.177272 H -0.649480 -1.154225 0.428198 H -2.032012 -0.977304 0.954524 Water-30water-NPT-pos-1_05260 FINAL SINGLE POINT ENERGY -76.374762455064 Magnitude (Debye) : 2.00943 O -1.582667 -1.307813 0.179988 H -0.660797 -1.150493 0.456421 H -2.010469 -0.979414 0.969020 Water-30water-NPT-pos-1_05261 FINAL SINGLE POINT ENERGY -76.373883718083 Magnitude (Debye) : 2.04509 O -1.581731 -1.308573 0.182898 H -0.671159 -1.149606 0.481644 H -1.994947 -0.980263 0.984837 Water-30water-NPT-pos-1_05262 FINAL SINGLE POINT ENERGY -76.372999039652 Magnitude (Debye) : 2.07149 O -1.580569 -1.309175 0.186137 H -0.677853 -1.151878 0.503049 H -1.986000 -0.980675 1.000240 Water-30water-NPT-pos-1_05263 FINAL SINGLE POINT ENERGY -76.372397009640 Magnitude (Debye) : 2.08648 O -1.579301 -1.309513 0.189890 H -0.679131 -1.157574 0.520039 H -1.983298 -0.981777 1.012643 Water-30water-NPT-pos-1_05264 FINAL SINGLE POINT ENERGY -76.372306735098 Magnitude (Debye) : 2.08836 O -1.577989 -1.309497 0.194316 H -0.674806 -1.166960 0.532122 H -1.986107 -0.984463 1.019845 Water-30water-NPT-pos-1_05265 FINAL SINGLE POINT ENERGY -76.372745704849 Magnitude (Debye) : 2.07644 O -1.576616 -1.309084 0.199491 H -0.666219 -1.180253 0.538948 H -1.993676 -0.989030 1.020940 Water-30water-NPT-pos-1_05266 FINAL SINGLE POINT ENERGY -76.373523723024 Magnitude (Debye) : 2.05134 O -1.575111 -1.308290 0.205376 H -0.655652 -1.197484 0.540482 H -2.005440 -0.995074 1.016640 Water-30water-NPT-pos-1_05267 FINAL SINGLE POINT ENERGY -76.374378048739 Magnitude (Debye) : 2.01503 O -1.573383 -1.307184 0.211818 H -0.645546 -1.218372 0.537199 H -2.021061 -1.001624 1.009007 Water-30water-NPT-pos-1_05268 FINAL SINGLE POINT ENERGY -76.375098582954 Magnitude (Debye) : 1.97059 O -1.571367 -1.305863 0.218586 H -0.637810 -1.242295 0.530161 H -2.040244 -1.007514 1.000669 Water-30water-NPT-pos-1_05269 FINAL SINGLE POINT ENERGY -76.375546212104 Magnitude (Debye) : 1.92168 O -1.569067 -1.304417 0.225449 H -0.633356 -1.268366 0.520964 H -2.062337 -1.011867 0.993723 Water-30water-NPT-pos-1_05270 FINAL SINGLE POINT ENERGY -76.375571207378 Magnitude (Debye) : 1.87213 O -1.566599 -1.302896 0.232229 H -0.631931 -1.295571 0.511569 H -2.085916 -1.014482 0.988886 Water-30water-NPT-pos-1_05271 FINAL SINGLE POINT ENERGY -76.375104357202 Magnitude (Debye) : 1.82564 O -1.564176 -1.301299 0.238825 H -0.632332 -1.322931 0.504057 H -2.108760 -1.015842 0.985495 Water-30water-NPT-pos-1_05272 FINAL SINGLE POINT ENERGY -76.374322614571 Magnitude (Debye) : 1.78556 O -1.562052 -1.299595 0.245181 H -0.633042 -1.349645 0.500342 H -2.128364 -1.016765 0.982317 Water-30water-NPT-pos-1_05273 FINAL SINGLE POINT ENERGY -76.373572436511 Magnitude (Debye) : 1.75471 O -1.560423 -1.297754 0.251245 H -0.633108 -1.375134 0.501896 H -2.142708 -1.017953 0.978547 Water-30water-NPT-pos-1_05274 FINAL SINGLE POINT ENERGY -76.373116066845 Magnitude (Debye) : 1.73552 O -1.559358 -1.295778 0.256944 H -0.632796 -1.398954 0.509564 H -2.150852 -1.019666 0.974438 Water-30water-NPT-pos-1_05275 FINAL SINGLE POINT ENERGY -76.373009510224 Magnitude (Debye) : 1.72977 O -1.558778 -1.293713 0.262176 H -0.633549 -1.420677 0.523573 H -2.153170 -1.021633 0.971386 Water-30water-NPT-pos-1_05276 FINAL SINGLE POINT ENERGY -76.373232787212 Magnitude (Debye) : 1.73845 O -1.558512 -1.291635 0.266826 H -0.637277 -1.439872 0.543676 H -2.151120 -1.023190 0.971513 Water-30water-NPT-pos-1_05277 FINAL SINGLE POINT ENERGY -76.373787968478 Magnitude (Debye) : 1.76135 O -1.558375 -1.289617 0.270803 H -0.645451 -1.456182 0.569343 H -2.146576 -1.023639 0.976786 Water-30water-NPT-pos-1_05278 FINAL SINGLE POINT ENERGY -76.374582268610 Magnitude (Debye) : 1.79698 O -1.558263 -1.287690 0.274098 H -0.658473 -1.469448 0.599913 H -2.140968 -1.022691 0.987978 Water-30water-NPT-pos-1_05279 FINAL SINGLE POINT ENERGY -76.375316026033 Magnitude (Debye) : 1.84268 O -1.558188 -1.285812 0.276814 H -0.675543 -1.479797 0.634689 H -2.134742 -1.020712 1.004033 Water-30water-NPT-pos-1_05280 FINAL SINGLE POINT ENERGY -76.375641294497 Magnitude (Debye) : 1.89475 O -1.558254 -1.283883 0.279152 H -0.695029 -1.487650 0.672926 H -2.127563 -1.018575 1.022334 Water-30water-NPT-pos-1_05281 FINAL SINGLE POINT ENERGY -76.375429401212 Magnitude (Debye) : 1.94880 O -1.558569 -1.281788 0.281363 H -0.715183 -1.493598 0.713642 H -2.119027 -1.017213 1.039684 Water-30water-NPT-pos-1_05282 FINAL SINGLE POINT ENERGY -76.374737008157 Magnitude (Debye) : 2.00042 O -1.559180 -1.279446 0.283694 H -0.734825 -1.498209 0.755360 H -2.109341 -1.017169 1.053401 Water-30water-NPT-pos-1_05283 FINAL SINGLE POINT ENERGY -76.373688956110 Magnitude (Debye) : 2.04567 O -1.560035 -1.276845 0.286350 H -0.753582 -1.501861 0.795995 H -2.099647 -1.018322 1.062055 Water-30water-NPT-pos-1_05284 FINAL SINGLE POINT ENERGY -76.372438582873 Magnitude (Debye) : 2.08155 O -1.561007 -1.274047 0.289468 H -0.771590 -1.504725 0.833097 H -2.091952 -1.019857 1.065702 Water-30water-NPT-pos-1_05285 FINAL SINGLE POINT ENERGY -76.371281311017 Magnitude (Debye) : 2.10612 O -1.561944 -1.271160 0.293098 H -0.788965 -1.506858 0.864332 H -2.088739 -1.020465 1.065600 Water-30water-NPT-pos-1_05286 FINAL SINGLE POINT ENERGY -76.370587395449 Magnitude (Debye) : 2.11855 O -1.562731 -1.268293 0.297224 H -0.805372 -1.508327 0.888038 H -2.092288 -1.018744 1.063440 Water-30water-NPT-pos-1_05287 FINAL SINGLE POINT ENERGY -76.370641517830 Magnitude (Debye) : 2.11881 O -1.563348 -1.265512 0.301805 H -0.819869 -1.509303 0.903599 H -2.103873 -1.013701 1.060294 Water-30water-NPT-pos-1_05288 FINAL SINGLE POINT ENERGY -76.371377569677 Magnitude (Debye) : 2.10732 O -1.563897 -1.262807 0.306817 H -0.831045 -1.510073 0.911539 H -2.123140 -1.005151 1.055881 Water-30water-NPT-pos-1_05289 FINAL SINGLE POINT ENERGY -76.372452374494 Magnitude (Debye) : 2.08472 O -1.564582 -1.260091 0.312255 H -0.837377 -1.510978 0.913316 H -2.148087 -0.993769 1.048698 Water-30water-NPT-pos-1_05290 FINAL SINGLE POINT ENERGY -76.373556447590 Magnitude (Debye) : 2.05191 O -1.565640 -1.257243 0.318103 H -0.837775 -1.512252 0.910844 H -2.175680 -0.980787 1.036936 Water-30water-NPT-pos-1_05291 FINAL SINGLE POINT ENERGY -76.374507966701 Magnitude (Debye) : 2.01024 O -1.567258 -1.254163 0.324311 H -0.832176 -1.513812 0.905878 H -2.202783 -0.967511 1.019539 Water-30water-NPT-pos-1_05292 FINAL SINGLE POINT ENERGY -76.375150705156 Magnitude (Debye) : 1.96167 O -1.569508 -1.250822 0.330783 H -0.821898 -1.515109 0.899549 H -2.227015 -0.954863 0.996853 Water-30water-NPT-pos-1_05293 FINAL SINGLE POINT ENERGY -76.375301766358 Magnitude (Debye) : 1.90906 O -1.572319 -1.247277 0.337370 H -0.809463 -1.515167 0.892334 H -2.247285 -0.943084 0.970752 Water-30water-NPT-pos-1_05294 FINAL SINGLE POINT ENERGY -76.374910297229 Magnitude (Debye) : 1.85611 O -1.575507 -1.243653 0.343871 H -0.797857 -1.512833 0.884436 H -2.263909 -0.931663 0.944275 Water-30water-NPT-pos-1_05295 FINAL SINGLE POINT ENERGY -76.374191535910 Magnitude (Debye) : 1.80709 O -1.578852 -1.240098 0.350048 H -0.789599 -1.507119 0.876251 H -2.278200 -0.919577 0.920826 Water-30water-NPT-pos-1_05296 FINAL SINGLE POINT ENERGY -76.373514812095 Magnitude (Debye) : 1.76625 O -1.582195 -1.236731 0.355673 H -0.785993 -1.497473 0.868660 H -2.291499 -0.905844 0.903146 Water-30water-NPT-pos-1_05297 FINAL SINGLE POINT ENERGY -76.373081221334 Magnitude (Debye) : 1.73740 O -1.585524 -1.233589 0.360573 H -0.786828 -1.483896 0.863078 H -2.304079 -0.890167 0.892479 Water-30water-NPT-pos-1_05298 FINAL SINGLE POINT ENERGY -76.372864629935 Magnitude (Debye) : 1.72333 O -1.588991 -1.230613 0.364653 H -0.790586 -1.466855 0.861235 H -2.314727 -0.873215 0.888422 Water-30water-NPT-pos-1_05299 FINAL SINGLE POINT ENERGY -76.372856013529 Magnitude (Debye) : 1.72513 O -1.592825 -1.227682 0.367887 H -0.795190 -1.447034 0.864727 H -2.321384 -0.856338 0.889546 Water-30water-NPT-pos-1_05300 FINAL SINGLE POINT ENERGY -76.373170324055 Magnitude (Debye) : 1.74196 O -1.597204 -1.224683 0.370299 H -0.799099 -1.425022 0.874383 H -2.322292 -0.840952 0.894259 Water-30water-NPT-pos-1_05301 FINAL SINGLE POINT ENERGY -76.373797039716 Magnitude (Debye) : 1.77156 O -1.602153 -1.221565 0.371969 H -0.802200 -1.401126 0.889757 H -2.316910 -0.827954 0.901430 Water-30water-NPT-pos-1_05302 FINAL SINGLE POINT ENERGY -76.374487788527 Magnitude (Debye) : 1.81081 O -1.607521 -1.218355 0.373015 H -0.805866 -1.375470 0.909061 H -2.306240 -0.817415 0.910643 Water-30water-NPT-pos-1_05303 FINAL SINGLE POINT ENERGY -76.374976941666 Magnitude (Debye) : 1.85610 O -1.613041 -1.215138 0.373572 H -0.812101 -1.348261 0.929655 H -2.292567 -0.808626 0.922112 Water-30water-NPT-pos-1_05304 FINAL SINGLE POINT ENERGY -76.375204368094 Magnitude (Debye) : 1.90366 O -1.618442 -1.212002 0.373769 H -0.822402 -1.320014 0.948810 H -2.278716 -0.800510 0.936245 Water-30water-NPT-pos-1_05305 FINAL SINGLE POINT ENERGY -76.375218097118 Magnitude (Debye) : 1.95000 O -1.623554 -1.208988 0.373729 H -0.836940 -1.291573 0.964409 H -2.267059 -0.792275 0.952979 Water-30water-NPT-pos-1_05306 FINAL SINGLE POINT ENERGY -76.374972835510 Magnitude (Debye) : 1.99200 O -1.628376 -1.206054 0.373580 H -0.854302 -1.264001 0.975363 H -2.258785 -0.783961 0.971197 Water-30water-NPT-pos-1_05307 FINAL SINGLE POINT ENERGY -76.374396891214 Magnitude (Debye) : 2.02690 O -1.633059 -1.203082 0.373448 H -0.871742 -1.238402 0.981677 H -2.253884 -0.776476 0.988740 Water-30water-NPT-pos-1_05308 FINAL SINGLE POINT ENERGY -76.373642644786 Magnitude (Debye) : 2.05237 O -1.637829 -1.199923 0.373437 H -0.885895 -1.215742 0.984136 H -2.251750 -0.771106 1.003047 Water-30water-NPT-pos-1_05309 FINAL SINGLE POINT ENERGY -76.373106788090 Magnitude (Debye) : 2.06669 O -1.642889 -1.196456 0.373617 H -0.893816 -1.196724 0.983640 H -2.251867 -0.768873 1.012033 Water-30water-NPT-pos-1_05310 FINAL SINGLE POINT ENERGY -76.373073461494 Magnitude (Debye) : 2.06891 O -1.648333 -1.192639 0.374030 H -0.894064 -1.181726 0.980468 H -2.254236 -0.770087 1.014759 Water-30water-NPT-pos-1_05311 FINAL SINGLE POINT ENERGY -76.373478914133 Magnitude (Debye) : 2.05892 O -1.654111 -1.188520 0.374694 H -0.887232 -1.170815 0.973943 H -2.259473 -0.774184 1.011725 Water-30water-NPT-pos-1_05312 FINAL SINGLE POINT ENERGY -76.374047891913 Magnitude (Debye) : 2.03747 O -1.660049 -1.184222 0.375591 H -0.875602 -1.163773 0.962792 H -2.268613 -0.779871 1.004714 Water-30water-NPT-pos-1_05313 FINAL SINGLE POINT ENERGY -76.374608793087 Magnitude (Debye) : 2.00608 O -1.665932 -1.179903 0.376655 H -0.862154 -1.160143 0.945913 H -2.282615 -0.785573 0.996161 Water-30water-NPT-pos-1_05314 FINAL SINGLE POINT ENERGY -76.375114857787 Magnitude (Debye) : 1.96678 O -1.671606 -1.175708 0.377791 H -0.849512 -1.159293 0.923045 H -2.301603 -0.790067 0.988170 Water-30water-NPT-pos-1_05315 FINAL SINGLE POINT ENERGY -76.375429080581 Magnitude (Debye) : 1.92187 O -1.677057 -1.171724 0.378910 H -0.839204 -1.160514 0.895041 H -2.324227 -0.792995 0.981680 Water-30water-NPT-pos-1_05316 FINAL SINGLE POINT ENERGY -76.375320707302 Magnitude (Debye) : 1.87388 O -1.682423 -1.167969 0.379937 H -0.831429 -1.163102 0.863731 H -2.347686 -0.794864 0.976369 Water-30water-NPT-pos-1_05317 FINAL SINGLE POINT ENERGY -76.374748687603 Magnitude (Debye) : 1.82567 O -1.687936 -1.164420 0.380797 H -0.825331 -1.166414 0.831486 H -2.368556 -0.796559 0.971340 Water-30water-NPT-pos-1_05318 FINAL SINGLE POINT ENERGY -76.373941486541 Magnitude (Debye) : 1.78041 O -1.693812 -1.161053 0.381397 H -0.819739 -1.169871 0.800616 H -2.383922 -0.798739 0.966002 Water-30water-NPT-pos-1_05319 FINAL SINGLE POINT ENERGY -76.373169210650 Magnitude (Debye) : 1.74158 O -1.700158 -1.157880 0.381624 H -0.814042 -1.172960 0.772846 H -2.392264 -0.801431 0.960673 Water-30water-NPT-pos-1_05320 FINAL SINGLE POINT ENERGY -76.372540591584 Magnitude (Debye) : 1.71280 O -1.706923 -1.154968 0.381348 H -0.808748 -1.175221 0.749104 H -2.393829 -0.803919 0.956775 Water-30water-NPT-pos-1_05321 FINAL SINGLE POINT ENERGY -76.372099179542 Magnitude (Debye) : 1.69724 O -1.713918 -1.152428 0.380432 H -0.805321 -1.176248 0.729642 H -2.390393 -0.804910 0.956582 Water-30water-NPT-pos-1_05322 FINAL SINGLE POINT ENERGY -76.372031603101 Magnitude (Debye) : 1.69683 O -1.720907 -1.150383 0.378753 H -0.805405 -1.175717 0.714364 H -2.384315 -0.803007 0.962466 Water-30water-NPT-pos-1_05323 FINAL SINGLE POINT ENERGY -76.372515628312 Magnitude (Debye) : 1.71172 O -1.727743 -1.148906 0.376255 H -0.809929 -1.173466 0.703124 H -2.377147 -0.797422 0.975746 Water-30water-NPT-pos-1_05324 FINAL SINGLE POINT ENERGY -76.373378415946 Magnitude (Debye) : 1.74043 O -1.734451 -1.147973 0.372992 H -0.818559 -1.169558 0.695882 H -2.368664 -0.788544 0.995738 Water-30water-NPT-pos-1_05325 FINAL SINGLE POINT ENERGY -76.374216039245 Magnitude (Debye) : 1.78006 O -1.741201 -1.147459 0.369133 H -0.829737 -1.164310 0.692665 H -2.357177 -0.777889 1.019770 Water-30water-NPT-pos-1_05326 FINAL SINGLE POINT ENERGY -76.374826692635 Magnitude (Debye) : 1.82669 O -1.748199 -1.147178 0.364904 H -0.841298 -1.158261 0.693359 H -2.340828 -0.767471 1.044215 Water-30water-NPT-pos-1_05327 FINAL SINGLE POINT ENERGY -76.375252519211 Magnitude (Debye) : 1.87614 O -1.755565 -1.146942 0.360533 H -0.851420 -1.152089 0.697431 H -2.318800 -0.759040 1.065774 Water-30water-NPT-pos-1_05328 FINAL SINGLE POINT ENERGY -76.375501549612 Magnitude (Debye) : 1.92464 O -1.763272 -1.146616 0.356213 H -0.859402 -1.146543 0.703707 H -2.291863 -0.753550 1.082430 Water-30water-NPT-pos-1_05329 FINAL SINGLE POINT ENERGY -76.375395551476 Magnitude (Debye) : 1.96912 O -1.771150 -1.146145 0.352072 H -0.865789 -1.142379 0.710391 H -2.262307 -0.750917 1.093914 Water-30water-NPT-pos-1_05330 FINAL SINGLE POINT ENERGY -76.374813491992 Magnitude (Debye) : 2.00718 O -1.778949 -1.145554 0.348161 H -0.871796 -1.140295 0.715368 H -2.233463 -0.750088 1.101654 Water-30water-NPT-pos-1_05331 FINAL SINGLE POINT ENERGY -76.373959818928 Magnitude (Debye) : 2.03709 O -1.786428 -1.144922 0.344463 H -0.878470 -1.140882 0.716670 H -2.208867 -0.749454 1.108095 Water-30water-NPT-pos-1_05332 FINAL SINGLE POINT ENERGY -76.373280008975 Magnitude (Debye) : 2.05765 O -1.793441 -1.144324 0.340951 H -0.886057 -1.144583 0.712899 H -2.191257 -0.747596 1.115378 Water-30water-NPT-pos-1_05333 FINAL SINGLE POINT ENERGY -76.373038791824 Magnitude (Debye) : 2.06792 O -1.799980 -1.143783 0.337649 H -0.893799 -1.151675 0.703490 H -2.181813 -0.744034 1.123983 Water-30water-NPT-pos-1_05334 FINAL SINGLE POINT ENERGY -76.373180937033 Magnitude (Debye) : 2.06721 O -1.806161 -1.143246 0.334653 H -0.900193 -1.162264 0.688711 H -2.180069 -0.739445 1.132351 Water-30water-NPT-pos-1_05335 FINAL SINGLE POINT ENERGY -76.373574238676 Magnitude (Debye) : 2.05522 O -1.812148 -1.142611 0.332092 H -0.903618 -1.176299 0.669423 H -2.184431 -0.735188 1.137804 Water-30water-NPT-pos-1_05336 FINAL SINGLE POINT ENERGY -76.374185260286 Magnitude (Debye) : 2.03235 O -1.818079 -1.141779 0.330057 H -0.903183 -1.193552 0.646700 H -2.192900 -0.732570 1.138002 Water-30water-NPT-pos-1_05337 FINAL SINGLE POINT ENERGY -76.374893895671 Magnitude (Debye) : 1.99991 O -1.824003 -1.140706 0.328562 H -0.899415 -1.213567 0.621526 H -2.203673 -0.732268 1.132043 Water-30water-NPT-pos-1_05338 FINAL SINGLE POINT ENERGY -76.375420724532 Magnitude (Debye) : 1.96017 O -1.829868 -1.139431 0.327519 H -0.894345 -1.235588 0.594748 H -2.215507 -0.734044 1.120945 Water-30water-NPT-pos-1_05339 FINAL SINGLE POINT ENERGY -76.375516924929 Magnitude (Debye) : 1.91635 O -1.835554 -1.138081 0.326730 H -0.890848 -1.258580 0.567225 H -2.227850 -0.736779 1.107490 Water-30water-NPT-pos-1_05340 FINAL SINGLE POINT ENERGY -76.375238321644 Magnitude (Debye) : 1.87221 O -1.840939 -1.136834 0.325933 H -0.891566 -1.281357 0.540017 H -2.240659 -0.738842 1.095406 Water-30water-NPT-pos-1_05341 FINAL SINGLE POINT ENERGY -76.374895815912 Magnitude (Debye) : 1.83160 O -1.845974 -1.135861 0.324874 H -0.897922 -1.302801 0.514452 H -2.253852 -0.738823 1.087897 Water-30water-NPT-pos-1_05342 FINAL SINGLE POINT ENERGY -76.374628511595 Magnitude (Debye) : 1.79805 O -1.850747 -1.135245 0.323409 H -0.909536 -1.322112 0.492050 H -2.266622 -0.736299 1.086176 Water-30water-NPT-pos-1_05343 FINAL SINGLE POINT ENERGY -76.374314793669 Magnitude (Debye) : 1.77462 O -1.855488 -1.134950 0.321534 H -0.924195 -1.338976 0.474371 H -2.277220 -0.732078 1.089053 Water-30water-NPT-pos-1_05344 FINAL SINGLE POINT ENERGY -76.373945122113 Magnitude (Debye) : 1.76344 O -1.860492 -1.134845 0.319340 H -0.938553 -1.353568 0.462776 H -2.283482 -0.727708 1.093924 Water-30water-NPT-pos-1_05345 FINAL SINGLE POINT ENERGY -76.373824805305 Magnitude (Debye) : 1.76540 O -1.865996 -1.134770 0.316937 H -0.949538 -1.366295 0.458179 H -2.283692 -0.724679 1.098272 Water-30water-NPT-pos-1_05346 FINAL SINGLE POINT ENERGY -76.374169041692 Magnitude (Debye) : 1.78025 O -1.872064 -1.134620 0.314403 H -0.955920 -1.377363 0.460845 H -2.277196 -0.723801 1.100765 Water-30water-NPT-pos-1_05347 FINAL SINGLE POINT ENERGY -76.374768332249 Magnitude (Debye) : 1.80689 O -1.878558 -1.134385 0.311761 H -0.958968 -1.386498 0.470309 H -2.264610 -0.724934 1.101680 Water-30water-NPT-pos-1_05348 FINAL SINGLE POINT ENERGY -76.375247405118 Magnitude (Debye) : 1.84332 O -1.885199 -1.134155 0.308992 H -0.961657 -1.393054 0.485462 H -2.247615 -0.727058 1.102710 Water-30water-NPT-pos-1_05349 FINAL SINGLE POINT ENERGY -76.375464406350 Magnitude (Debye) : 1.88673 O -1.891692 -1.134067 0.306070 H -0.967073 -1.396409 0.504776 H -2.228451 -0.728670 1.106165 Water-30water-NPT-pos-1_05350 FINAL SINGLE POINT ENERGY -76.375475215641 Magnitude (Debye) : 1.93389 O -1.897834 -1.134236 0.303025 H -0.977058 -1.396347 0.526582 H -2.209228 -0.728467 1.113644 Water-30water-NPT-pos-1_05351 FINAL SINGLE POINT ENERGY -76.375195014327 Magnitude (Debye) : 1.98156 O -1.903563 -1.134688 0.299995 H -0.991544 -1.393255 0.549339 H -2.191423 -0.725978 1.124832 Water-30water-NPT-pos-1_05352 FINAL SINGLE POINT ENERGY -76.374397846446 Magnitude (Debye) : 2.02656 O -1.908939 -1.135338 0.297226 H -1.008595 -1.388106 0.571842 H -2.175887 -0.721669 1.137339 Water-30water-NPT-pos-1_05353 FINAL SINGLE POINT ENERGY -76.373107125159 Magnitude (Debye) : 2.06592 O -1.914075 -1.136034 0.294993 H -1.025092 -1.382232 0.593267 H -2.163217 -0.716488 1.147752 Water-30water-NPT-pos-1_05354 FINAL SINGLE POINT ENERGY -76.371740508493 Magnitude (Debye) : 2.09707 O -1.919059 -1.136618 0.293532 H -1.037938 -1.376958 0.613005 H -2.154080 -0.711253 1.153066 Water-30water-NPT-pos-1_05355 FINAL SINGLE POINT ENERGY -76.370776571664 Magnitude (Debye) : 2.11801 O -1.923891 -1.136987 0.292993 H -1.045349 -1.373220 0.630328 H -2.149292 -0.706242 1.151685 Water-30water-NPT-pos-1_05356 FINAL SINGLE POINT ENERGY -76.370378291878 Magnitude (Debye) : 2.12738 O -1.928467 -1.137129 0.293435 H -1.047543 -1.371336 0.644186 H -2.149734 -0.701046 1.143805 Water-30water-NPT-pos-1_05357 FINAL SINGLE POINT ENERGY -76.370483755805 Magnitude (Debye) : 2.12459 O -1.932625 -1.137128 0.294825 H -1.046430 -1.371053 0.653371 H -2.156222 -0.694614 1.131295 Water-30water-NPT-pos-1_05358 FINAL SINGLE POINT ENERGY -76.371036891392 Magnitude (Debye) : 2.11008 O -1.936208 -1.137128 0.297053 H -1.044603 -1.371755 0.656952 H -2.169325 -0.685521 1.117061 Water-30water-NPT-pos-1_05359 FINAL SINGLE POINT ENERGY -76.372067748743 Magnitude (Debye) : 2.08522 O -1.939134 -1.137281 0.299975 H -1.044273 -1.372712 0.654713 H -2.189100 -0.672551 1.103876 Water-30water-NPT-pos-1_05360 FINAL SINGLE POINT ENERGY -76.373423037947 Magnitude (Debye) : 2.05205 O -1.941435 -1.137671 0.303485 H -1.046514 -1.373273 0.647373 H -2.214765 -0.655429 1.093008 Water-30water-NPT-pos-1_05361 FINAL SINGLE POINT ENERGY -76.374609935902 Magnitude (Debye) : 2.01302 O -1.943275 -1.138266 0.307557 H -1.050905 -1.373003 0.636556 H -2.244481 -0.635267 1.083619 Water-30water-NPT-pos-1_05362 FINAL SINGLE POINT ENERGY -76.375184038706 Magnitude (Debye) : 1.97093 O -1.944926 -1.138934 0.312212 H -1.055629 -1.371738 0.624533 H -2.275531 -0.614288 1.073459 Water-30water-NPT-pos-1_05363 FINAL SINGLE POINT ENERGY -76.375197265728 Magnitude (Debye) : 1.92868 O -1.946699 -1.139502 0.317455 H -1.058177 -1.369480 0.613732 H -2.304898 -0.594974 1.060252 Water-30water-NPT-pos-1_05364 FINAL SINGLE POINT ENERGY -76.375048478848 Magnitude (Debye) : 1.88907 O -1.948832 -1.139832 0.323242 H -1.056646 -1.366133 0.606137 H -2.329989 -0.579182 1.042844 Water-30water-NPT-pos-1_05365 FINAL SINGLE POINT ENERGY -76.374977427881 Magnitude (Debye) : 1.85473 O -1.951409 -1.139884 0.329466 H -1.050976 -1.361218 0.602856 H -2.349220 -0.567561 1.021752 Water-30water-NPT-pos-1_05366 FINAL SINGLE POINT ENERGY -76.374860180616 Magnitude (Debye) : 1.82832 O -1.954332 -1.139751 0.335958 H -1.043215 -1.353863 0.604104 H -2.362329 -0.559282 0.999199 Water-30water-NPT-pos-1_05367 FINAL SINGLE POINT ENERGY -76.374579499683 Magnitude (Debye) : 1.81232 O -1.957385 -1.139631 0.342506 H -1.036558 -1.343117 0.609541 H -2.370354 -0.552157 0.978659 Water-30water-NPT-pos-1_05368 FINAL SINGLE POINT ENERGY -76.374393063336 Magnitude (Debye) : 1.80854 O -1.960338 -1.139753 0.348891 H -1.033898 -1.328365 0.618692 H -2.375101 -0.543369 0.963826 Water-30water-NPT-pos-1_05369 FINAL SINGLE POINT ENERGY -76.374658763089 Magnitude (Debye) : 1.81780 O -1.963069 -1.140270 0.354973 H -1.036683 -1.309576 0.631241 H -2.378107 -0.530884 0.957086 Water-30water-NPT-pos-1_05370 FINAL SINGLE POINT ENERGY -76.375228462554 Magnitude (Debye) : 1.83973 O -1.965627 -1.141154 0.360752 H -1.044416 -1.287336 0.647156 H -2.379702 -0.514808 0.958359 Water-30water-NPT-pos-1_05371 FINAL SINGLE POINT ENERGY -76.375584264434 Magnitude (Debye) : 1.87250 O -1.968217 -1.142194 0.366356 H -1.054846 -1.262703 0.666663 H -2.379003 -0.497477 0.965299 Water-30water-NPT-pos-1_05372 FINAL SINGLE POINT ENERGY -76.375511759394 Magnitude (Debye) : 1.91280 O -1.971085 -1.143098 0.371966 H -1.064902 -1.236942 0.690024 H -2.374841 -0.482200 0.974653 Water-30water-NPT-pos-1_05373 FINAL SINGLE POINT ENERGY -76.375189972804 Magnitude (Debye) : 1.95649 O -1.974372 -1.143602 0.377749 H -1.072189 -1.211281 0.717101 H -2.366733 -0.471755 0.983647 Water-30water-NPT-pos-1_05374 FINAL SINGLE POINT ENERGY -76.374711674091 Magnitude (Debye) : 1.99948 O -1.978031 -1.143549 0.383841 H -1.076242 -1.186835 0.746914 H -2.355359 -0.467424 0.990772 Water-30water-NPT-pos-1_05375 FINAL SINGLE POINT ENERGY -76.373894577426 Magnitude (Debye) : 2.03824 O -1.981835 -1.142910 0.390328 H -1.078603 -1.164698 0.777575 H -2.342589 -0.468648 0.996048 Water-30water-NPT-pos-1_05376 FINAL SINGLE POINT ENERGY -76.372654177426 Magnitude (Debye) : 2.07009 O -1.985477 -1.141775 0.397237 H -1.081772 -1.146023 0.806721 H -2.331186 -0.473176 1.000896 Water-30water-NPT-pos-1_05377 FINAL SINGLE POINT ENERGY -76.371383215122 Magnitude (Debye) : 2.09335 O -1.988683 -1.140300 0.404530 H -1.087872 -1.131962 0.832170 H -2.324199 -0.477846 1.007548 Water-30water-NPT-pos-1_05378 FINAL SINGLE POINT ENERGY -76.370706039331 Magnitude (Debye) : 2.10724 O -1.991308 -1.138622 0.412151 H -1.097765 -1.123511 0.852473 H -2.324078 -0.480017 1.017878 Water-30water-NPT-pos-1_05379 FINAL SINGLE POINT ENERGY -76.370860538026 Magnitude (Debye) : 2.11141 O -1.993385 -1.136764 0.420077 H -1.110671 -1.121330 0.867249 H -2.331814 -0.479073 1.032127 Water-30water-NPT-pos-1_05380 FINAL SINGLE POINT ENERGY -76.371473251721 Magnitude (Debye) : 2.10570 O -1.995131 -1.134617 0.428341 H -1.124247 -1.125633 0.877266 H -2.346642 -0.476790 1.048542 Water-30water-NPT-pos-1_05381 FINAL SINGLE POINT ENERGY -76.372190169748 Magnitude (Debye) : 2.09037 O -1.996873 -1.132008 0.436982 H -1.135176 -1.136204 0.884189 H -2.366482 -0.476244 1.064287 Water-30water-NPT-pos-1_05382 FINAL SINGLE POINT ENERGY -76.373021610989 Magnitude (Debye) : 2.06629 O -1.998936 -1.128794 0.445998 H -1.140404 -1.152499 0.889926 H -2.388750 -0.480249 1.076820 Water-30water-NPT-pos-1_05383 FINAL SINGLE POINT ENERGY -76.374031900397 Magnitude (Debye) : 2.03493 O -2.001504 -1.124930 0.455345 H -1.138723 -1.173741 0.895734 H -2.411127 -0.490234 1.084914 Water-30water-NPT-pos-1_05384 FINAL SINGLE POINT ENERGY -76.374845271477 Magnitude (Debye) : 1.99843 O -2.004552 -1.120507 0.464939 H -1.131715 -1.198890 0.901678 H -2.432150 -0.505790 1.089133 Water-30water-NPT-pos-1_05385 FINAL SINGLE POINT ENERGY -76.374963208953 Magnitude (Debye) : 1.95965 O -2.007866 -1.115754 0.474652 H -1.123204 -1.226568 0.906894 H -2.451531 -0.524773 1.091832 Water-30water-NPT-pos-1_05386 FINAL SINGLE POINT ENERGY -76.374440794569 Magnitude (Debye) : 1.92191 O -2.011151 -1.110985 0.484296 H -1.117650 -1.255128 0.910355 H -2.470042 -0.544009 1.096580 Water-30water-NPT-pos-1_05387 FINAL SINGLE POINT ENERGY -76.373955532523 Magnitude (Debye) : 1.88833 O -2.014163 -1.106497 0.493666 H -1.118585 -1.282878 0.911551 H -2.488702 -0.560648 1.106842 Water-30water-NPT-pos-1_05388 FINAL SINGLE POINT ENERGY -76.374055455947 Magnitude (Debye) : 1.86145 O -2.016830 -1.102440 0.502613 H -1.127656 -1.308388 0.910807 H -2.507484 -0.573656 1.124303 Water-30water-NPT-pos-1_05389 FINAL SINGLE POINT ENERGY -76.374523807609 Magnitude (Debye) : 1.84340 O -2.019313 -1.098772 0.511094 H -1.144193 -1.330819 0.909329 H -2.524592 -0.584286 1.148059 Water-30water-NPT-pos-1_05390 FINAL SINGLE POINT ENERGY -76.374861619358 Magnitude (Debye) : 1.83587 O -2.021961 -1.095310 0.519128 H -1.165240 -1.350184 0.909039 H -2.537096 -0.595058 1.175415 Water-30water-NPT-pos-1_05391 FINAL SINGLE POINT ENERGY -76.374996277040 Magnitude (Debye) : 1.83980 O -2.025183 -1.091831 0.526719 H -1.186271 -1.367342 0.912151 H -2.542337 -0.608244 1.203451 Water-30water-NPT-pos-1_05392 FINAL SINGLE POINT ENERGY -76.375264266590 Magnitude (Debye) : 1.85530 O -2.029290 -1.088169 0.533837 H -1.202874 -1.383542 0.920397 H -2.539035 -0.624901 1.230259 Water-30water-NPT-pos-1_05393 FINAL SINGLE POINT ENERGY -76.375686492110 Magnitude (Debye) : 1.88180 O -2.034346 -1.084288 0.540442 H -1.212918 -1.399568 0.934078 H -2.527712 -0.644631 1.255508 Water-30water-NPT-pos-1_05394 FINAL SINGLE POINT ENERGY -76.375720490069 Magnitude (Debye) : 1.91772 O -2.040128 -1.080311 0.546519 H -1.217607 -1.415077 0.951621 H -2.510479 -0.665857 1.280435 Water-30water-NPT-pos-1_05395 FINAL SINGLE POINT ENERGY -76.374992980652 Magnitude (Debye) : 1.96003 O -2.046242 -1.076468 0.552089 H -1.220413 -1.428776 0.970084 H -2.490290 -0.686459 1.307200 Water-30water-NPT-pos-1_05396 FINAL SINGLE POINT ENERGY -76.373836056038 Magnitude (Debye) : 2.00440 O -2.052313 -1.072977 0.557220 H -1.225019 -1.439181 0.986193 H -2.469828 -0.704686 1.337543 Water-30water-NPT-pos-1_05397 FINAL SINGLE POINT ENERGY -76.372771059248 Magnitude (Debye) : 2.04619 O -2.058119 -1.069945 0.562065 H -1.233790 -1.445320 0.997199 H -2.450570 -0.719906 1.371296 Water-30water-NPT-pos-1_05398 FINAL SINGLE POINT ENERGY -76.371935487336 Magnitude (Debye) : 2.08121 O -2.063635 -1.067340 0.566852 H -1.247074 -1.447121 1.001385 H -2.432736 -0.732630 1.405955 Water-30water-NPT-pos-1_05399 FINAL SINGLE POINT ENERGY -76.371195661740 Magnitude (Debye) : 2.10643 O -2.068989 -1.065025 0.571809 H -1.263014 -1.445520 0.998297 H -2.416011 -0.743892 1.437774 Water-30water-NPT-pos-1_05400 FINAL SINGLE POINT ENERGY -76.370525827241 Magnitude (Debye) : 2.12050 O -2.074404 -1.062816 0.577063 H -1.277768 -1.442352 0.988721 H -2.400267 -0.754552 1.463417 Water-30water-NPT-pos-1_05401 FINAL SINGLE POINT ENERGY -76.370174861902 Magnitude (Debye) : 2.12394 O -2.080127 -1.060538 0.582597 H -1.286427 -1.439881 0.974229 H -2.385836 -0.764938 1.481107 Water-30water-NPT-pos-1_05402 FINAL SINGLE POINT ENERGY -76.370528057806 Magnitude (Debye) : 2.11856 O -2.086319 -1.058089 0.588288 H -1.284960 -1.439859 0.956221 H -2.373430 -0.774788 1.491001 Water-30water-NPT-pos-1_05403 FINAL SINGLE POINT ENERGY -76.371431988240 Magnitude (Debye) : 2.10639 O -2.092946 -1.055512 0.593984 H -1.272502 -1.442439 0.934960 H -2.363907 -0.783388 1.495050 Water-30water-NPT-pos-1_05404 FINAL SINGLE POINT ENERGY -76.372180860833 Magnitude (Debye) : 2.08885 O -2.099753 -1.052990 0.599526 H -1.252182 -1.445867 0.909568 H -2.357997 -0.789814 1.496495 Water-30water-NPT-pos-1_05405 FINAL SINGLE POINT ENERGY -76.372397305489 Magnitude (Debye) : 2.06656 O -2.106371 -1.050775 0.604758 H -1.229630 -1.447315 0.879030 H -2.356023 -0.793247 1.498883 Water-30water-NPT-pos-1_05406 FINAL SINGLE POINT ENERGY -76.372453545490 Magnitude (Debye) : 2.03957 O -2.112468 -1.049074 0.609537 H -1.210625 -1.444110 0.843144 H -2.357631 -0.793342 1.504683 Water-30water-NPT-pos-1_05407 FINAL SINGLE POINT ENERGY -76.372843973612 Magnitude (Debye) : 2.00786 O -2.117860 -1.047975 0.613792 H -1.199356 -1.434541 0.802778 H -2.361656 -0.790487 1.514177 Water-30water-NPT-pos-1_05408 FINAL SINGLE POINT ENERGY -76.373636090907 Magnitude (Debye) : 1.97199 O -2.122541 -1.047442 0.617529 H -1.197536 -1.418163 0.759654 H -2.366326 -0.785721 1.525507 Water-30water-NPT-pos-1_05409 FINAL SINGLE POINT ENERGY -76.374475790682 Magnitude (Debye) : 1.93372 O -2.126686 -1.047341 0.620794 H -1.204008 -1.395797 0.715918 H -2.369720 -0.780353 1.535856 Water-30water-NPT-pos-1_05410 FINAL SINGLE POINT ENERGY -76.374925516692 Magnitude (Debye) : 1.89619 O -2.130615 -1.047484 0.623615 H -1.214751 -1.369318 0.673655 H -2.370243 -0.775517 1.542827 Water-30water-NPT-pos-1_05411 FINAL SINGLE POINT ENERGY -76.374942097974 Magnitude (Debye) : 1.86345 O -2.134728 -1.047690 0.625981 H -1.223745 -1.341096 0.634401 H -2.366896 -0.771875 1.545289 Water-30water-NPT-pos-1_05412 FINAL SINGLE POINT ENERGY -76.374960141329 Magnitude (Debye) : 1.83971 O -2.139364 -1.047849 0.627837 H -1.225370 -1.313022 0.598895 H -2.359351 -0.769490 1.543631 Water-30water-NPT-pos-1_05413 FINAL SINGLE POINT ENERGY -76.375138162780 Magnitude (Debye) : 1.82828 O -2.144603 -1.047987 0.629079 H -1.217741 -1.285592 0.567350 H -2.347867 -0.767858 1.539634 Water-30water-NPT-pos-1_05414 FINAL SINGLE POINT ENERGY -76.375049685111 Magnitude (Debye) : 1.83036 O -2.150201 -1.048238 0.629552 H -1.204087 -1.257952 0.540016 H -2.333093 -0.766082 1.535943 Water-30water-NPT-pos-1_05415 FINAL SINGLE POINT ENERGY -76.374578915535 Magnitude (Debye) : 1.84432 O -2.155727 -1.048757 0.629090 H -1.190622 -1.228897 0.517414 H -2.315795 -0.763233 1.535054 Water-30water-NPT-pos-1_05416 FINAL SINGLE POINT ENERGY -76.374227512911 Magnitude (Debye) : 1.86651 O -2.160775 -1.049616 0.627617 H -1.183216 -1.197780 0.500030 H -2.296650 -0.758817 1.538063 Water-30water-NPT-pos-1_05417 FINAL SINGLE POINT ENERGY -76.374390934956 Magnitude (Debye) : 1.89287 O -2.165094 -1.050780 0.625211 H -1.185219 -1.164795 0.487895 H -2.276264 -0.753080 1.543965 Water-30water-NPT-pos-1_05418 FINAL SINGLE POINT ENERGY -76.374868429033 Magnitude (Debye) : 1.92005 O -2.168634 -1.052121 0.622098 H -1.196579 -1.130824 0.480326 H -2.255393 -0.746932 1.550153 Water-30water-NPT-pos-1_05419 FINAL SINGLE POINT ENERGY -76.375108148053 Magnitude (Debye) : 1.94569 O -2.171529 -1.053479 0.618570 H -1.213741 -1.097081 0.475872 H -2.235147 -0.741557 1.553707 Water-30water-NPT-pos-1_05420 FINAL SINGLE POINT ENERGY -76.374868557625 Magnitude (Debye) : 1.96848 O -2.174056 -1.054710 0.614903 H -1.230443 -1.064691 0.472511 H -2.216948 -0.737985 1.552614 Water-30water-NPT-pos-1_05421 FINAL SINGLE POINT ENERGY -76.374578189631 Magnitude (Debye) : 1.98795 O -2.176500 -1.055730 0.611281 H -1.240067 -1.034350 0.468137 H -2.202299 -0.736821 1.546433 Water-30water-NPT-pos-1_05422 FINAL SINGLE POINT ENERGY -76.374657744067 Magnitude (Debye) : 2.00369 O -2.178961 -1.056524 0.607748 H -1.239301 -1.006330 0.461284 H -2.192503 -0.738114 1.536410 Water-30water-NPT-pos-1_05423 FINAL SINGLE POINT ENERGY -76.374757393289 Magnitude (Debye) : 2.01455 O -2.181233 -1.057120 0.604196 H -1.230350 -0.980905 0.451617 H -2.188445 -0.741391 1.525142 Water-30water-NPT-pos-1_05424 FINAL SINGLE POINT ENERGY -76.374480216415 Magnitude (Debye) : 2.01862 O -2.182913 -1.057543 0.600420 H -1.219296 -0.958672 0.439795 H -2.190506 -0.745862 1.515787 Water-30water-NPT-pos-1_05425 FINAL SINGLE POINT ENERGY -76.374158588911 Magnitude (Debye) : 2.01402 O -2.183610 -1.057793 0.596223 H -1.212473 -0.940425 0.426931 H -2.198589 -0.750823 1.510879 Water-30water-NPT-pos-1_05426 FINAL SINGLE POINT ENERGY -76.374317699509 Magnitude (Debye) : 1.99977 O -2.183103 -1.057837 0.591521 H -1.213840 -0.926793 0.414109 H -2.212218 -0.756078 1.511166 Water-30water-NPT-pos-1_05427 FINAL SINGLE POINT ENERGY -76.374891096572 Magnitude (Debye) : 1.97626 O -2.181409 -1.057619 0.586388 H -1.223908 -0.917945 0.402070 H -2.230591 -0.762097 1.515216 Water-30water-NPT-pos-1_05428 FINAL SINGLE POINT ENERGY -76.375261473842 Magnitude (Debye) : 1.94533 O -2.178787 -1.057095 0.581027 H -1.239589 -0.913427 0.391030 H -2.252605 -0.769758 1.520148 Water-30water-NPT-pos-1_05429 FINAL SINGLE POINT ENERGY -76.374986709789 Magnitude (Debye) : 1.91007 O -2.175703 -1.056264 0.575696 H -1.254811 -0.912173 0.380638 H -2.276897 -0.779887 1.522922 Water-30water-NPT-pos-1_05430 FINAL SINGLE POINT ENERGY -76.374428395628 Magnitude (Debye) : 1.87394 O -2.172691 -1.055171 0.570616 H -1.262539 -0.912826 0.370283 H -2.301929 -0.792885 1.521408 Water-30water-NPT-pos-1_05431 FINAL SINGLE POINT ENERGY -76.374243195882 Magnitude (Debye) : 1.83991 O -2.170118 -1.053878 0.565887 H -1.258433 -0.914407 0.359862 H -2.326123 -0.808576 1.514893 Water-30water-NPT-pos-1_05432 FINAL SINGLE POINT ENERGY -76.374216363928 Magnitude (Debye) : 1.81016 O -2.167999 -1.052435 0.561433 H -1.243788 -0.916855 0.350490 H -2.348033 -0.826232 1.504152 Water-30water-NPT-pos-1_05433 FINAL SINGLE POINT ENERGY -76.373749763933 Magnitude (Debye) : 1.78637 O -2.166036 -1.050868 0.557027 H -1.224579 -0.920855 0.344298 H -2.366509 -0.844753 1.491190 Water-30water-NPT-pos-1_05434 FINAL SINGLE POINT ENERGY -76.373019011808 Magnitude (Debye) : 1.76983 O -2.163848 -1.049195 0.552380 H -1.207700 -0.927207 0.343460 H -2.380787 -0.862945 1.478709 Water-30water-NPT-pos-1_05435 FINAL SINGLE POINT ENERGY -76.372730186737 Magnitude (Debye) : 1.76163 O -2.161160 -1.047431 0.547254 H -1.197905 -0.936367 0.349379 H -2.390448 -0.879818 1.469261 Water-30water-NPT-pos-1_05436 FINAL SINGLE POINT ENERGY -76.373231951078 Magnitude (Debye) : 1.76320 O -2.157900 -1.045581 0.541544 H -1.196487 -0.948340 0.362371 H -2.395243 -0.894830 1.464268 Water-30water-NPT-pos-1_05437 FINAL SINGLE POINT ENERGY -76.374103661304 Magnitude (Debye) : 1.77612 O -2.154227 -1.043640 0.535319 H -1.201065 -0.962775 0.381697 H -2.394965 -0.907958 1.463449 Water-30water-NPT-pos-1_05438 FINAL SINGLE POINT ENERGY -76.374718885411 Magnitude (Debye) : 1.80132 O -2.150492 -1.041599 0.528792 H -1.206213 -0.979151 0.405878 H -2.389517 -0.919509 1.465060 Water-30water-NPT-pos-1_05439 FINAL SINGLE POINT ENERGY -76.375062522263 Magnitude (Debye) : 1.83799 O -2.147096 -1.039446 0.522231 H -1.205505 -0.997050 0.433260 H -2.379139 -0.929830 1.466812 Water-30water-NPT-pos-1_05440 FINAL SINGLE POINT ENERGY -76.375444210564 Magnitude (Debye) : 1.88343 O -2.144249 -1.037164 0.515854 H -1.195134 -1.016395 0.462593 H -2.364582 -0.939099 1.466834 Water-30water-NPT-pos-1_05441 FINAL SINGLE POINT ENERGY -76.375553930569 Magnitude (Debye) : 1.93344 O -2.141790 -1.034741 0.509795 H -1.176708 -1.037367 0.493060 H -2.347131 -0.947267 1.464269 Water-30water-NPT-pos-1_05442 FINAL SINGLE POINT ENERGY -76.374850505425 Magnitude (Debye) : 1.98298 O -2.139261 -1.032195 0.504123 H -1.156196 -1.060050 0.523768 H -2.328467 -0.954093 1.459375 Water-30water-NPT-pos-1_05443 FINAL SINGLE POINT ENERGY -76.373513967253 Magnitude (Debye) : 2.02731 O -2.136138 -1.029570 0.498869 H -1.140240 -1.084190 0.553407 H -2.310432 -0.959242 1.453272 Water-30water-NPT-pos-1_05444 FINAL SINGLE POINT ENERGY -76.372247044079 Magnitude (Debye) : 2.06294 O -2.132029 -1.026920 0.494054 H -1.133300 -1.109262 0.580359 H -2.294791 -0.962371 1.447445 Water-30water-NPT-pos-1_05445 FINAL SINGLE POINT ENERGY -76.371571549464 Magnitude (Debye) : 2.08794 O -2.126756 -1.024290 0.489697 H -1.136605 -1.134684 0.603028 H -2.283051 -0.963187 1.443134 Water-30water-NPT-pos-1_05446 FINAL SINGLE POINT ENERGY -76.371454065752 Magnitude (Debye) : 2.10182 O -2.120377 -1.021698 0.485838 H -1.148165 -1.160096 0.620207 H -2.276317 -0.961464 1.440788 Water-30water-NPT-pos-1_05447 FINAL SINGLE POINT ENERGY -76.371534683497 Magnitude (Debye) : 2.10522 O -2.113159 -1.019128 0.482540 H -1.163321 -1.185575 0.631357 H -2.275200 -0.957033 1.439843 Water-30water-NPT-pos-1_05448 FINAL SINGLE POINT ENERGY -76.371677160527 Magnitude (Debye) : 2.09950 O -2.105502 -1.016535 0.479870 H -1.175961 -1.211687 0.636710 H -2.279746 -0.949778 1.438957 Water-30water-NPT-pos-1_05449 FINAL SINGLE POINT ENERGY -76.372154986763 Magnitude (Debye) : 2.08610 O -2.097795 -1.013862 0.477881 H -1.180784 -1.239181 0.637054 H -2.289417 -0.939651 1.436533 Water-30water-NPT-pos-1_05450 FINAL SINGLE POINT ENERGY -76.373073892704 Magnitude (Debye) : 2.06586 O -2.090245 -1.011083 0.476604 H -1.175995 -1.268278 0.633263 H -2.303141 -0.926709 1.431278 Water-30water-NPT-pos-1_05451 FINAL SINGLE POINT ENERGY -76.373954028964 Magnitude (Debye) : 2.03888 O -2.082798 -1.008250 0.476042 H -1.164346 -1.298027 0.625979 H -2.319444 -0.911145 1.422620 Water-30water-NPT-pos-1_05452 FINAL SINGLE POINT ENERGY -76.374372436822 Magnitude (Debye) : 2.00520 O -2.075235 -1.005475 0.476137 H -1.151414 -1.326409 0.615777 H -2.336669 -0.893267 1.410890 Water-30water-NPT-pos-1_05453 FINAL SINGLE POINT ENERGY -76.374482811577 Magnitude (Debye) : 1.96569 O -2.067333 -1.002880 0.476756 H -1.142744 -1.351133 0.603475 H -2.353229 -0.873455 1.397253 Water-30water-NPT-pos-1_05454 FINAL SINGLE POINT ENERGY -76.374700323862 Magnitude (Debye) : 1.92234 O -2.058990 -1.000550 0.477706 H -1.141817 -1.370482 0.590255 H -2.367799 -0.852103 1.383348 Water-30water-NPT-pos-1_05455 FINAL SINGLE POINT ENERGY -76.375117233020 Magnitude (Debye) : 1.87833 O -2.050276 -0.998496 0.478772 H -1.149121 -1.383902 0.577566 H -2.379327 -0.829613 1.370766 Water-30water-NPT-pos-1_05456 FINAL SINGLE POINT ENERGY -76.375369144972 Magnitude (Debye) : 1.83793 O -2.041460 -0.996643 0.479770 H -1.161921 -1.392310 0.566961 H -2.386941 -0.806427 1.360546 Water-30water-NPT-pos-1_05457 FINAL SINGLE POINT ENERGY -76.375093860689 Magnitude (Debye) : 1.80592 O -2.032970 -0.994828 0.480570 H -1.174747 -1.398004 0.559898 H -2.389881 -0.783053 1.352944 Water-30water-NPT-pos-1_05458 FINAL SINGLE POINT ENERGY -76.374591952639 Magnitude (Debye) : 1.78635 O -2.025276 -0.992853 0.481106 H -1.181243 -1.403867 0.557548 H -2.387521 -0.760036 1.347596 Water-30water-NPT-pos-1_05459 FINAL SINGLE POINT ENERGY -76.374494464555 Magnitude (Debye) : 1.78122 O -2.018677 -0.990595 0.481359 H -1.177494 -1.411707 0.560578 H -2.379498 -0.737860 1.343958 Water-30water-NPT-pos-1_05460 FINAL SINGLE POINT ENERGY -76.374691078822 Magnitude (Debye) : 1.79014 O -2.013129 -0.988106 0.481340 H -1.164674 -1.420805 0.569001 H -2.365815 -0.716835 1.341703 Water-30water-NPT-pos-1_05461 FINAL SINGLE POINT ENERGY -76.374693375255 Magnitude (Debye) : 1.81073 O -2.008303 -0.985590 0.481082 H -1.148139 -1.428258 0.582211 H -2.346867 -0.697031 1.340817 Water-30water-NPT-pos-1_05462 FINAL SINGLE POINT ENERGY -76.374577635082 Magnitude (Debye) : 1.83958 O -2.003805 -0.983288 0.480634 H -1.134016 -1.430786 0.599172 H -2.323383 -0.678303 1.341428 Water-30water-NPT-pos-1_05463 FINAL SINGLE POINT ENERGY -76.374756684610 Magnitude (Debye) : 1.87331 O -1.999353 -0.981373 0.480062 H -1.126433 -1.426288 0.618672 H -2.296321 -0.660387 1.343494 Water-30water-NPT-pos-1_05464 FINAL SINGLE POINT ENERGY -76.375280615303 Magnitude (Debye) : 1.90933 O -1.994848 -0.979892 0.479452 H -1.126399 -1.414508 0.639526 H -2.266799 -0.643030 1.346575 Water-30water-NPT-pos-1_05465 FINAL SINGLE POINT ENERGY -76.375654421536 Magnitude (Debye) : 1.94595 O -1.990381 -0.978771 0.478896 H -1.131703 -1.397052 0.660781 H -2.236103 -0.626076 1.349809 Water-30water-NPT-pos-1_05466 FINAL SINGLE POINT ENERGY -76.375365734183 Magnitude (Debye) : 1.98212 O -1.986179 -0.977840 0.478473 H -1.137568 -1.376918 0.681880 H -2.205691 -0.609441 1.352123 Water-30water-NPT-pos-1_05467 FINAL SINGLE POINT ENERGY -76.374522577533 Magnitude (Debye) : 2.01701 O -1.982500 -0.976909 0.478242 H -1.138405 -1.357441 0.702575 H -2.177153 -0.593043 1.352554 Water-30water-NPT-pos-1_05468 FINAL SINGLE POINT ENERGY -76.373629675420 Magnitude (Debye) : 2.04926 O -1.979467 -0.975860 0.478248 H -1.130619 -1.340876 0.722442 H -2.152095 -0.576728 1.350528 Water-30water-NPT-pos-1_05469 FINAL SINGLE POINT ENERGY -76.372803647662 Magnitude (Debye) : 2.07645 O -1.976951 -0.974708 0.478560 H -1.114757 -1.327509 0.740296 H -2.131958 -0.560261 1.345981 Water-30water-NPT-pos-1_05470 FINAL SINGLE POINT ENERGY -76.371923563080 Magnitude (Debye) : 2.09544 O -1.974621 -0.973568 0.479264 H -1.094985 -1.316089 0.754238 H -2.117836 -0.543382 1.339276 Water-30water-NPT-pos-1_05471 FINAL SINGLE POINT ENERGY -76.371234207777 Magnitude (Debye) : 2.10345 O -1.972114 -0.972572 0.480434 H -1.076563 -1.305022 0.762376 H -2.110351 -0.525875 1.330988 Water-30water-NPT-pos-1_05472 FINAL SINGLE POINT ENERGY -76.371206685699 Magnitude (Debye) : 2.09890 O -1.969174 -0.971798 0.482102 H -1.063597 -1.293245 0.763539 H -2.109647 -0.507672 1.321671 Water-30water-NPT-pos-1_05473 FINAL SINGLE POINT ENERGY -76.372057114068 Magnitude (Debye) : 2.08172 O -1.965719 -0.971246 0.484245 H -1.057904 -1.280538 0.757631 H -2.115419 -0.488969 1.311668 Water-30water-NPT-pos-1_05474 FINAL SINGLE POINT ENERGY -76.373452104330 Magnitude (Debye) : 2.05331 O -1.961856 -0.970834 0.486793 H -1.058647 -1.267508 0.745682 H -2.126976 -0.470296 1.301017 Water-30water-NPT-pos-1_05475 FINAL SINGLE POINT ENERGY -76.374728564338 Magnitude (Debye) : 2.01650 O -1.957867 -0.970421 0.489631 H -1.062417 -1.255410 0.729683 H -2.143301 -0.452493 1.289511 Water-30water-NPT-pos-1_05476 FINAL SINGLE POINT ENERGY -76.375490616011 Magnitude (Debye) : 1.97510 O -1.954145 -0.969844 0.492616 H -1.064115 -1.245729 0.712171 H -2.163117 -0.436558 1.276906 Water-30water-NPT-pos-1_05477 FINAL SINGLE POINT ENERGY -76.375870109133 Magnitude (Debye) : 1.93300 O -1.951058 -0.968985 0.495600 H -1.059102 -1.239456 0.695509 H -2.185003 -0.423385 1.263197 Water-30water-NPT-pos-1_05478 FINAL SINGLE POINT ENERGY -76.375956782794 Magnitude (Debye) : 1.89326 O -1.948762 -0.967830 0.498461 H -1.045963 -1.236340 0.681224 H -2.207531 -0.413492 1.248841 Water-30water-NPT-pos-1_05479 FINAL SINGLE POINT ENERGY -76.375484530053 Magnitude (Debye) : 1.85785 O -1.947137 -0.966494 0.501109 H -1.027580 -1.234749 0.669911 H -2.229397 -0.406878 1.234815 Water-30water-NPT-pos-1_05480 FINAL SINGLE POINT ENERGY -76.374437461881 Magnitude (Debye) : 1.82804 O -1.945885 -0.965166 0.503462 H -1.009352 -1.232408 0.661716 H -2.249523 -0.403059 1.222421 Water-30water-NPT-pos-1_05481 FINAL SINGLE POINT ENERGY -76.373390757867 Magnitude (Debye) : 1.80485 O -1.944714 -0.964027 0.505446 H -0.996404 -1.227346 0.656802 H -2.267067 -0.401331 1.212910 Water-30water-NPT-pos-1_05482 FINAL SINGLE POINT ENERGY -76.373003136152 Magnitude (Debye) : 1.78935 O -1.943456 -0.963186 0.507005 H -0.991773 -1.218452 0.655488 H -2.281347 -0.401113 1.207080 Water-30water-NPT-pos-1_05483 FINAL SINGLE POINT ENERGY -76.373433475374 Magnitude (Debye) : 1.78286 O -1.942115 -0.962656 0.508110 H -0.995711 -1.205629 0.658198 H -2.291789 -0.402193 1.205062 Water-30water-NPT-pos-1_05484 FINAL SINGLE POINT ENERGY -76.374268406486 Magnitude (Debye) : 1.78683 O -1.940865 -0.962360 0.508763 H -1.005645 -1.189708 0.665405 H -2.297972 -0.404722 1.206410 Water-30water-NPT-pos-1_05485 FINAL SINGLE POINT ENERGY -76.375002792195 Magnitude (Debye) : 1.80228 O -1.940005 -0.962172 0.508979 H -1.016722 -1.172193 0.677590 H -2.299780 -0.408993 1.210397 Water-30water-NPT-pos-1_05486 FINAL SINGLE POINT ENERGY -76.375521012066 Magnitude (Debye) : 1.82917 O -1.939839 -0.961968 0.508771 H -1.023459 -1.154739 0.695091 H -2.297550 -0.415153 1.216377 Water-30water-NPT-pos-1_05487 FINAL SINGLE POINT ENERGY -76.375916664773 Magnitude (Debye) : 1.86595 O -1.940507 -0.961688 0.508171 H -1.022482 -1.138493 0.717721 H -2.292108 -0.423018 1.224011 Water-30water-NPT-pos-1_05488 FINAL SINGLE POINT ENERGY -76.375918243100 Magnitude (Debye) : 1.90947 O -1.941855 -0.961348 0.507252 H -1.014640 -1.123779 0.744304 H -2.284631 -0.432105 1.233269 Water-30water-NPT-pos-1_05489 FINAL SINGLE POINT ENERGY -76.375163313639 Magnitude (Debye) : 1.95525 O -1.943495 -0.961005 0.506157 H -1.004342 -1.110401 0.772620 H -2.276410 -0.441856 1.244161 Water-30water-NPT-pos-1_05490 FINAL SINGLE POINT ENERGY -76.373874715275 Magnitude (Debye) : 1.99842 O -1.944994 -0.960698 0.505079 H -0.996882 -1.098221 0.799915 H -2.268618 -0.451908 1.256394 Water-30water-NPT-pos-1_05491 FINAL SINGLE POINT ENERGY -76.372692512259 Magnitude (Debye) : 2.03479 O -1.946027 -0.960417 0.504235 H -0.996144 -1.087450 0.823583 H -2.262191 -0.462229 1.269193 Water-30water-NPT-pos-1_05492 FINAL SINGLE POINT ENERGY -76.372125364210 Magnitude (Debye) : 2.06138 O -1.946441 -0.960097 0.503821 H -1.003583 -1.078642 0.841679 H -2.257856 -0.473057 1.281414 Water-30water-NPT-pos-1_05493 FINAL SINGLE POINT ENERGY -76.372201803396 Magnitude (Debye) : 2.07659 O -1.946259 -0.959648 0.503971 H -1.018004 -1.072570 0.853229 H -2.256249 -0.484687 1.291917 Water-30water-NPT-pos-1_05494 FINAL SINGLE POINT ENERGY -76.372569305306 Magnitude (Debye) : 2.08027 O -1.945660 -0.958982 0.504726 H -1.035731 -1.070092 0.858408 H -2.257989 -0.497270 1.299953 Water-30water-NPT-pos-1_05495 FINAL SINGLE POINT ENERGY -76.372912869766 Magnitude (Debye) : 2.07372 O -1.944946 -0.958034 0.506019 H -1.051281 -1.072019 0.858489 H -2.263654 -0.510709 1.305396 Water-30water-NPT-pos-1_05496 FINAL SINGLE POINT ENERGY -76.373350203938 Magnitude (Debye) : 2.05930 O -1.944438 -0.956778 0.507722 H -1.059009 -1.078937 0.855324 H -2.273632 -0.524694 1.308734 Water-30water-NPT-pos-1_05497 FINAL SINGLE POINT ENERGY -76.374088048627 Magnitude (Debye) : 2.03938 O -1.944321 -0.955234 0.509714 H -1.055762 -1.090915 0.850336 H -2.287906 -0.538850 1.310815 Water-30water-NPT-pos-1_05498 FINAL SINGLE POINT ENERGY -76.374749190614 Magnitude (Debye) : 2.01530 O -1.944525 -0.953474 0.511952 H -1.042875 -1.107229 0.843757 H -2.305884 -0.552918 1.312486 Water-30water-NPT-pos-1_05499 FINAL SINGLE POINT ENERGY -76.374756933325 Magnitude (Debye) : 1.98740 O -1.944778 -0.951607 0.514476 H -1.025512 -1.126390 0.834921 H -2.326355 -0.566873 1.314248 Water-30water-NPT-pos-1_05500 FINAL SINGLE POINT ENERGY -76.374157355666 Magnitude (Debye) : 1.95576 O -1.944766 -0.949746 0.517347 H -1.009962 -1.146556 0.823221 H -2.347614 -0.580922 1.316142 Water-30water-NPT-pos-1_05501 FINAL SINGLE POINT ENERGY -76.373549077264 Magnitude (Debye) : 1.92109 O -1.944274 -0.947979 0.520590 H -1.001209 -1.166028 0.808776 H -2.367741 -0.595372 1.317902 Water-30water-NPT-pos-1_05502 FINAL SINGLE POINT ENERGY -76.373493989007 Magnitude (Debye) : 1.88510 O -1.943233 -0.946357 0.524171 H -1.001787 -1.183583 0.792532 H -2.384964 -0.610468 1.319307 Water-30water-NPT-pos-1_05503 FINAL SINGLE POINT ENERGY -76.374028433337 Magnitude (Debye) : 1.85046 O -1.941726 -0.944896 0.527984 H -1.011469 -1.198652 0.776047 H -2.397999 -0.626258 1.320498 Water-30water-NPT-pos-1_05504 FINAL SINGLE POINT ENERGY -76.374685550839 Magnitude (Debye) : 1.82068 O -1.939971 -0.943577 0.531866 H -1.027298 -1.211433 0.761225 H -2.406245 -0.642551 1.322131 Water-30water-NPT-pos-1_05505 FINAL SINGLE POINT ENERGY -76.374975639767 Magnitude (Debye) : 1.79972 O -1.938291 -0.942346 0.535620 H -1.044035 -1.222918 0.750041 H -2.409785 -0.658943 1.325291 Water-30water-NPT-pos-1_05506 FINAL SINGLE POINT ENERGY -76.374972206952 Magnitude (Debye) : 1.79115 O -1.937028 -0.941140 0.539066 H -1.055660 -1.234561 0.744163 H -2.409170 -0.674913 1.331194 Water-30water-NPT-pos-1_05507 FINAL SINGLE POINT ENERGY -76.375087338156 Magnitude (Debye) : 1.79684 O -1.936389 -0.939926 0.542095 H -1.058201 -1.247404 0.744427 H -2.405062 -0.689965 1.340739 Water-30water-NPT-pos-1_05508 FINAL SINGLE POINT ENERGY -76.375250601626 Magnitude (Debye) : 1.81592 O -1.936307 -0.938752 0.544718 H -1.052165 -1.261112 0.750468 H -2.397889 -0.703755 1.354102 Water-30water-NPT-pos-1_05509 FINAL SINGLE POINT ENERGY -76.375054580830 Magnitude (Debye) : 1.84491 O -1.936492 -0.937741 0.547064 H -1.042083 -1.273953 0.760898 H -2.387705 -0.716141 1.370518 Water-30water-NPT-pos-1_05510 FINAL SINGLE POINT ENERGY -76.374553084570 Magnitude (Debye) : 1.87901 O -1.936596 -0.937032 0.549336 H -1.033657 -1.283744 0.773881 H -2.374337 -0.727109 1.388438 Water-30water-NPT-pos-1_05511 FINAL SINGLE POINT ENERGY -76.374244983059 Magnitude (Debye) : 1.91372 O -1.936354 -0.936717 0.551745 H -1.031186 -1.288860 0.787648 H -2.357719 -0.736636 1.406002 Water-30water-NPT-pos-1_05512 FINAL SINGLE POINT ENERGY -76.374452717292 Magnitude (Debye) : 1.94565 O -1.935641 -0.936826 0.554458 H -1.036368 -1.288720 0.800760 H -2.338243 -0.744572 1.421644 Water-30water-NPT-pos-1_05513 FINAL SINGLE POINT ENERGY -76.374941689523 Magnitude (Debye) : 1.97274 O -1.934478 -0.937325 0.557567 H -1.048008 -1.283911 0.812268 H -2.316936 -0.750582 1.434558 Water-30water-NPT-pos-1_05514 FINAL SINGLE POINT ENERGY -76.375142642224 Magnitude (Debye) : 1.99438 O -1.933025 -0.938125 0.561073 H -1.062185 -1.276090 0.821830 H -2.295404 -0.754167 1.444861 Water-30water-NPT-pos-1_05515 FINAL SINGLE POINT ENERGY -76.374798480437 Magnitude (Debye) : 2.01117 O -1.931542 -0.939107 0.564898 H -1.073129 -1.267603 0.829723 H -2.275544 -0.754753 1.453374 Water-30water-NPT-pos-1_05516 FINAL SINGLE POINT ENERGY -76.374341018843 Magnitude (Debye) : 2.02423 O -1.930282 -0.940160 0.568946 H -1.075323 -1.260639 0.836445 H -2.259099 -0.751857 1.461108 Water-30water-NPT-pos-1_05517 FINAL SINGLE POINT ENERGY -76.374194776238 Magnitude (Debye) : 2.03382 O -1.929332 -0.941246 0.573174 H -1.066431 -1.256150 0.841988 H -2.247232 -0.745258 1.468660 Water-30water-NPT-pos-1_05518 FINAL SINGLE POINT ENERGY -76.374128129056 Magnitude (Debye) : 2.03855 O -1.928531 -0.942415 0.577640 H -1.048802 -1.253398 0.845442 H -2.240281 -0.735113 1.475825 Water-30water-NPT-pos-1_05519 FINAL SINGLE POINT ENERGY -76.373825206066 Magnitude (Debye) : 2.03612 O -1.927568 -0.943754 0.582471 H -1.027990 -1.250637 0.845477 H -2.237806 -0.721962 1.481653 Water-30water-NPT-pos-1_05520 FINAL SINGLE POINT ENERGY -76.373522615475 Magnitude (Debye) : 2.02461 O -1.926138 -0.945328 0.587782 H -1.009879 -1.246172 0.841170 H -2.238872 -0.706623 1.484910 Water-30water-NPT-pos-1_05521 FINAL SINGLE POINT ENERGY -76.373702079305 Magnitude (Debye) : 2.00347 O -1.924056 -0.947143 0.593615 H -0.998583 -1.239006 0.832456 H -2.242390 -0.690028 1.484674 Water-30water-NPT-pos-1_05522 FINAL SINGLE POINT ENERGY -76.374484536708 Magnitude (Debye) : 1.97373 O -1.921302 -0.949150 0.599910 H -0.995490 -1.229026 0.820158 H -2.247401 -0.673046 1.480769 Water-30water-NPT-pos-1_05523 FINAL SINGLE POINT ENERGY -76.375422972152 Magnitude (Debye) : 1.93803 O -1.918030 -0.951257 0.606514 H -0.998969 -1.216979 0.805817 H -2.253252 -0.656363 1.473906 Water-30water-NPT-pos-1_05524 FINAL SINGLE POINT ENERGY -76.375891635912 Magnitude (Debye) : 1.90041 O -1.914554 -0.953354 0.613205 H -1.004584 -1.204299 0.791435 H -2.259602 -0.640423 1.465495 Water-30water-NPT-pos-1_05525 FINAL SINGLE POINT ENERGY -76.375790005969 Magnitude (Debye) : 1.86564 O -1.911273 -0.955330 0.619740 H -1.006375 -1.192652 0.779068 H -2.266298 -0.625467 1.457207 Water-30water-NPT-pos-1_05526 FINAL SINGLE POINT ENERGY -76.375553807187 Magnitude (Debye) : 1.83783 O -1.908502 -0.957121 0.625926 H -0.999684 -1.183153 0.770274 H -2.273166 -0.611651 1.450461 Water-30water-NPT-pos-1_05527 FINAL SINGLE POINT ENERGY -76.375305983211 Magnitude (Debye) : 1.81898 O -1.906295 -0.958736 0.631661 H -0.984226 -1.175679 0.765731 H -2.279828 -0.599195 1.446017 Water-30water-NPT-pos-1_05528 FINAL SINGLE POINT ENERGY -76.374743081581 Magnitude (Debye) : 1.80879 O -1.904421 -0.960246 0.636935 H -0.964444 -1.168981 0.765372 H -2.285630 -0.588474 1.443873 Water-30water-NPT-pos-1_05529 FINAL SINGLE POINT ENERGY -76.373964758809 Magnitude (Debye) : 1.80553 O -1.902530 -0.961730 0.641797 H -0.946726 -1.161523 0.768818 H -2.289772 -0.579989 1.443447 Water-30water-NPT-pos-1_05530 FINAL SINGLE POINT ENERGY -76.373551326030 Magnitude (Debye) : 1.80731 O -1.900336 -0.963229 0.646308 H -0.936276 -1.152226 0.775677 H -2.291566 -0.574257 1.443970 Water-30water-NPT-pos-1_05531 FINAL SINGLE POINT ENERGY -76.373901726684 Magnitude (Debye) : 1.81291 O -1.897709 -0.964739 0.650513 H -0.935388 -1.140787 0.785639 H -2.290720 -0.571652 1.444895 Water-30water-NPT-pos-1_05532 FINAL SINGLE POINT ENERGY -76.374765375700 Magnitude (Debye) : 1.82205 O -1.894700 -0.966221 0.654425 H -0.942918 -1.127685 0.798533 H -2.287534 -0.572282 1.446169 Water-30water-NPT-pos-1_05533 FINAL SINGLE POINT ENERGY -76.375500609556 Magnitude (Debye) : 1.83530 O -1.891531 -0.967619 0.658008 H -0.954516 -1.114024 0.814400 H -2.282911 -0.575956 1.448268 Water-30water-NPT-pos-1_05534 FINAL SINGLE POINT ENERGY -76.375801949448 Magnitude (Debye) : 1.85361 O -1.888523 -0.968872 0.661200 H -0.963898 -1.101196 0.833506 H -2.278178 -0.582268 1.451972 Water-30water-NPT-pos-1_05535 FINAL SINGLE POINT ENERGY -76.375949497834 Magnitude (Debye) : 1.87727 O -1.885944 -0.969943 0.663946 H -0.965667 -1.090359 0.856084 H -2.274739 -0.590776 1.457931 Water-30water-NPT-pos-1_05536 FINAL SINGLE POINT ENERGY -76.376071065207 Magnitude (Debye) : 1.90489 O -1.883821 -0.970827 0.666265 H -0.958564 -1.081995 0.881749 H -2.273682 -0.601222 1.466219 Water-30water-NPT-pos-1_05537 FINAL SINGLE POINT ENERGY -76.375797012365 Magnitude (Debye) : 1.93313 O -1.881911 -0.971543 0.668282 H -0.946251 -1.075915 0.909125 H -2.275539 -0.613649 1.476097 Water-30water-NPT-pos-1_05538 FINAL SINGLE POINT ENERGY -76.375054405921 Magnitude (Debye) : 1.95787 O -1.879849 -0.972112 0.670208 H -0.934779 -1.071662 0.936157 H -2.280296 -0.628342 1.486141 Water-30water-NPT-pos-1_05539 FINAL SINGLE POINT ENERGY -76.374370132956 Magnitude (Debye) : 1.97572 O -1.877333 -0.972535 0.672260 H -0.929385 -1.068868 0.960828 H -2.287629 -0.645626 1.494706 Water-30water-NPT-pos-1_05540 FINAL SINGLE POINT ENERGY -76.374274389451 Magnitude (Debye) : 1.98485 O -1.874217 -0.972800 0.674600 H -0.932652 -1.067409 0.981755 H -2.297219 -0.665642 1.500485 Water-30water-NPT-pos-1_05541 FINAL SINGLE POINT ENERGY -76.374755022789 Magnitude (Debye) : 1.98520 O -1.870539 -0.972888 0.677281 H -0.943965 -1.067428 0.998540 H -2.309012 -0.688235 1.502899 Water-30water-NPT-pos-1_05542 FINAL SINGLE POINT ENERGY -76.375308801289 Magnitude (Debye) : 1.97836 O -1.866510 -0.972787 0.680236 H -0.959690 -1.069314 1.011941 H -2.323297 -0.712978 1.502170 Water-30water-NPT-pos-1_05543 FINAL SINGLE POINT ENERGY -76.375535936793 Magnitude (Debye) : 1.96715 O -1.862469 -0.972490 0.683307 H -0.974121 -1.073626 1.023738 H -2.340570 -0.739283 1.499056 Water-30water-NPT-pos-1_05544 FINAL SINGLE POINT ENERGY -76.375595771883 Magnitude (Debye) : 1.95462 O -1.858768 -0.972009 0.686311 H -0.981639 -1.080914 1.036086 H -2.361203 -0.766569 1.494353 Water-30water-NPT-pos-1_05545 FINAL SINGLE POINT ENERGY -76.375718465716 Magnitude (Debye) : 1.94260 O -1.855604 -0.971388 0.689151 H -0.979726 -1.091405 1.050350 H -2.385052 -0.794367 1.488419 Water-30water-NPT-pos-1_05546 FINAL SINGLE POINT ENERGY -76.375604899447 Magnitude (Debye) : 1.93101 O -1.852922 -0.970711 0.691871 H -0.970621 -1.104725 1.066268 H -2.411225 -0.822336 1.480969 Water-30water-NPT-pos-1_05547 FINAL SINGLE POINT ENERGY -76.374969904548 Magnitude (Debye) : 1.91850 O -1.850493 -0.970097 0.694623 H -0.959859 -1.119960 1.082298 H -2.438181 -0.850182 1.471243 Water-30water-NPT-pos-1_05548 FINAL SINGLE POINT ENERGY -76.374174405075 Magnitude (Debye) : 1.90382 O -1.848068 -0.969669 0.697574 H -0.953232 -1.136001 1.096689 H -2.464116 -0.877573 1.458451 Water-30water-NPT-pos-1_05549 FINAL SINGLE POINT ENERGY -76.373851762829 Magnitude (Debye) : 1.88668 O -1.845493 -0.969525 0.700811 H -0.954558 -1.151939 1.108350 H -2.487500 -0.904104 1.442239 Water-30water-NPT-pos-1_05550 FINAL SINGLE POINT ENERGY -76.374219657580 Magnitude (Debye) : 1.86804 O -1.842734 -0.969719 0.704305 H -0.964778 -1.167340 1.117264 H -2.507533 -0.929333 1.423003 Water-30water-NPT-pos-1_05551 FINAL SINGLE POINT ENERGY -76.374903803711 Magnitude (Debye) : 1.85010 O -1.839883 -0.970250 0.707901 H -0.981897 -1.182423 1.124603 H -2.524363 -0.952830 1.401917 Water-30water-NPT-pos-1_05552 FINAL SINGLE POINT ENERGY -76.375341938165 Magnitude (Debye) : 1.83596 O -1.837134 -0.971072 0.711351 H -1.001564 -1.198070 1.132584 H -2.538987 -0.974224 1.380666 Water-30water-NPT-pos-1_05553 FINAL SINGLE POINT ENERGY -76.375438657187 Magnitude (Debye) : 1.82867 O -1.834723 -0.972109 0.714386 H -1.018597 -1.215556 1.143859 H -2.552781 -0.993229 1.360905 Water-30water-NPT-pos-1_05554 FINAL SINGLE POINT ENERGY -76.375468569872 Magnitude (Debye) : 1.82996 O -1.832807 -0.973314 0.716824 H -1.029477 -1.235883 1.160331 H -2.566805 -1.009610 1.343698 Water-30water-NPT-pos-1_05555 FINAL SINGLE POINT ENERGY -76.375398668486 Magnitude (Debye) : 1.83900 O -1.831362 -0.974715 0.718665 H -1.034469 -1.259005 1.181954 H -2.581252 -1.023138 1.329180 Water-30water-NPT-pos-1_05556 FINAL SINGLE POINT ENERGY -76.374937227544 Magnitude (Debye) : 1.85282 O -1.830201 -0.976434 0.720084 H -1.037335 -1.283619 1.206610 H -2.595366 -1.033560 1.316652 Water-30water-NPT-pos-1_05557 FINAL SINGLE POINT ENERGY -76.374219374913 Magnitude (Debye) : 1.86773 O -1.829094 -0.978636 0.721339 H -1.042946 -1.307747 1.231207 H -2.607888 -1.040616 1.305026 Water-30water-NPT-pos-1_05558 FINAL SINGLE POINT ENERGY -76.373829658080 Magnitude (Debye) : 1.88075 O -1.827868 -0.981464 0.722649 H -1.054979 -1.329556 1.252991 H -2.617733 -1.044107 1.293344 Water-30water-NPT-pos-1_05559 FINAL SINGLE POINT ENERGY -76.374156368272 Magnitude (Debye) : 1.89029 O -1.826440 -0.984989 0.724121 H -1.074791 -1.347953 1.270393 H -2.624566 -1.043924 1.281165 Water-30water-NPT-pos-1_05560 FINAL SINGLE POINT ENERGY -76.374994608621 Magnitude (Debye) : 1.89625 O -1.824824 -0.989194 0.725725 H -1.101198 -1.362895 1.283436 H -2.629060 -1.040054 1.268689 Water-30water-NPT-pos-1_05561 FINAL SINGLE POINT ENERGY -76.375742325825 Magnitude (Debye) : 1.89996 O -1.823121 -0.993981 0.727296 H -1.130821 -1.375454 1.293809 H -2.632709 -1.032524 1.256590 Water-30water-NPT-pos-1_05562 FINAL SINGLE POINT ENERGY -76.376026261332 Magnitude (Debye) : 1.90355 O -1.821509 -0.999201 0.728594 H -1.159036 -1.387553 1.304484 H -2.637219 -1.021349 1.245622 Water-30water-NPT-pos-1_05563 FINAL SINGLE POINT ENERGY -76.376015992086 Magnitude (Debye) : 1.90878 O -1.820179 -1.004716 0.729402 H -1.181704 -1.401171 1.318520 H -2.643685 -1.006519 1.236166 Water-30water-NPT-pos-1_05564 FINAL SINGLE POINT ENERGY -76.375931860307 Magnitude (Debye) : 1.91576 O -1.819245 -1.010475 0.729657 H -1.197180 -1.417129 1.337274 H -2.651976 -0.988053 1.227951 Water-30water-NPT-pos-1_05565 FINAL SINGLE POINT ENERGY -76.375579998902 Magnitude (Debye) : 1.92265 O -1.818694 -1.016546 0.729502 H -1.207064 -1.434399 1.359344 H -2.660709 -0.966118 1.220146 Water-30water-NPT-pos-1_05566 FINAL SINGLE POINT ENERGY -76.374875962968 Magnitude (Debye) : 1.92671 O -1.818431 -1.023072 0.729218 H -1.214919 -1.450657 1.381332 H -2.667841 -0.941102 1.211728 Water-30water-NPT-pos-1_05567 FINAL SINGLE POINT ENERGY -76.374250045486 Magnitude (Debye) : 1.92580 O -1.818343 -1.030178 0.729077 H -1.224258 -1.463519 1.399655 H -2.671517 -0.913604 1.201923 Water-30water-NPT-pos-1_05568 FINAL SINGLE POINT ENERGY -76.374217784783 Magnitude (Debye) : 1.91924 O -1.818350 -1.037912 0.729232 H -1.237213 -1.471521 1.412014 H -2.670756 -0.884317 1.190509 Water-30water-NPT-pos-1_05569 FINAL SINGLE POINT ENERGY -76.374812450235 Magnitude (Debye) : 1.90800 O -1.818415 -1.046228 0.729674 H -1.254035 -1.474551 1.418134 H -2.665749 -0.853900 1.177894 Water-30water-NPT-pos-1_05570 FINAL SINGLE POINT ENERGY -76.375526776721 Magnitude (Debye) : 1.89461 O -1.818554 -1.054991 0.730226 H -1.273124 -1.473900 1.419941 H -2.657720 -0.822854 1.164953 Water-30water-NPT-pos-1_05571 FINAL SINGLE POINT ENERGY -76.375860323010 Magnitude (Debye) : 1.88260 O -1.818846 -1.064007 0.730595 H -1.291512 -1.471948 1.421199 H -2.648371 -0.791534 1.152683 Water-30water-NPT-pos-1_05572 FINAL SINGLE POINT ENERGY -76.375850180510 Magnitude (Debye) : 1.87536 O -1.819407 -1.073073 0.730478 H -1.305987 -1.471315 1.426238 H -2.639102 -0.760300 1.141808 Water-30water-NPT-pos-1_05573 FINAL SINGLE POINT ENERGY -76.375800200832 Magnitude (Debye) : 1.87460 O -1.820323 -1.082052 0.729708 H -1.314790 -1.473561 1.437756 H -2.630406 -0.729757 1.132523 Water-30water-NPT-pos-1_05574 FINAL SINGLE POINT ENERGY -76.375629599616 Magnitude (Debye) : 1.87956 O -1.821577 -1.090921 0.728364 H -1.318787 -1.478263 1.455035 H -2.621760 -0.700860 1.124509 Water-30water-NPT-pos-1_05575 FINAL SINGLE POINT ENERGY -76.375134408670 Magnitude (Debye) : 1.88774 O -1.823051 -1.099753 0.726731 H -1.320946 -1.483409 1.474326 H -2.612062 -0.674779 1.117176 Water-30water-NPT-pos-1_05576 FINAL SINGLE POINT ENERGY -76.374591811769 Magnitude (Debye) : 1.89635 O -1.824590 -1.108638 0.725138 H -1.324624 -1.486706 1.491016 H -2.600344 -0.652594 1.109966 Water-30water-NPT-pos-1_05577 FINAL SINGLE POINT ENERGY -76.374529382899 Magnitude (Debye) : 1.90343 O -1.826054 -1.117628 0.723818 H -1.332122 -1.486668 1.501689 H -2.586369 -0.634984 1.102605 Water-30water-NPT-pos-1_05578 FINAL SINGLE POINT ENERGY -76.375073709594 Magnitude (Debye) : 1.90839 O -1.827347 -1.126717 0.722834 H -1.344002 -1.483112 1.505233 H -2.570907 -0.622011 1.095199 Water-30water-NPT-pos-1_05579 FINAL SINGLE POINT ENERGY -76.375768567904 Magnitude (Debye) : 1.91196 O -1.828433 -1.135836 0.722063 H -1.358983 -1.477199 1.503174 H -2.555632 -0.613114 1.088174 Water-30water-NPT-pos-1_05580 FINAL SINGLE POINT ENERGY -76.376066478266 Magnitude (Debye) : 1.91600 O -1.829347 -1.144871 0.721233 H -1.374272 -1.471143 1.499355 H -2.542621 -0.607328 1.082051 Water-30water-NPT-pos-1_05581 FINAL SINGLE POINT ENERGY -76.375986265811 Magnitude (Debye) : 1.92254 O -1.830185 -1.153686 0.720023 H -1.386525 -1.467484 1.498628 H -2.533634 -0.603731 1.077136 Water-30water-NPT-pos-1_05582 FINAL SINGLE POINT ENERGY -76.375934997186 Magnitude (Debye) : 1.93233 O -1.831035 -1.162173 0.718239 H -1.393420 -1.467935 1.504363 H -2.529453 -0.601892 1.073272 Water-30water-NPT-pos-1_05583 FINAL SINGLE POINT ENERGY -76.375898182413 Magnitude (Debye) : 1.94397 O -1.831916 -1.170298 0.715949 H -1.394975 -1.472475 1.516146 H -2.529668 -0.602076 1.069843 Water-30water-NPT-pos-1_05584 FINAL SINGLE POINT ENERGY -76.375538116750 Magnitude (Debye) : 1.95436 O -1.832759 -1.178100 0.713464 H -1.393350 -1.479526 1.529942 H -2.533019 -0.605049 1.066008 Water-30water-NPT-pos-1_05585 FINAL SINGLE POINT ENERGY -76.374982207319 Magnitude (Debye) : 1.96029 O -1.833466 -1.185649 0.711161 H -1.391381 -1.487002 1.540543 H -2.538054 -0.611626 1.061029 Water-30water-NPT-pos-1_05586 FINAL SINGLE POINT ENERGY -76.374749268529 Magnitude (Debye) : 1.95972 O -1.833958 -1.193003 0.709312 H -1.391187 -1.493272 1.544036 H -2.543754 -0.622247 1.054547 Water-30water-NPT-pos-1_05587 FINAL SINGLE POINT ENERGY -76.375089965105 Magnitude (Debye) : 1.95236 O -1.834198 -1.200185 0.707996 H -1.393459 -1.497648 1.539087 H -2.549869 -0.636753 1.046714 Water-30water-NPT-pos-1_05588 FINAL SINGLE POINT ENERGY -76.375685683828 Magnitude (Debye) : 1.93957 O -1.834205 -1.207174 0.707083 H -1.397282 -1.500501 1.527262 H -2.556916 -0.654409 1.038123 Water-30water-NPT-pos-1_05589 FINAL SINGLE POINT ENERGY -76.376023145265 Magnitude (Debye) : 1.92414 O -1.834060 -1.213905 0.706275 H -1.400356 -1.503116 1.512637 H -2.565828 -0.674170 1.029599 Water-30water-NPT-pos-1_05590 FINAL SINGLE POINT ENERGY -76.376019282353 Magnitude (Debye) : 1.90938 O -1.833891 -1.220279 0.705203 H -1.399741 -1.507174 1.500443 H -2.577397 -0.695084 1.021900 Water-30water-NPT-pos-1_05591 FINAL SINGLE POINT ENERGY -76.375997504827 Magnitude (Debye) : 1.89773 O -1.833823 -1.226214 0.703603 H -1.393246 -1.513824 1.494581 H -2.591718 -0.716654 1.015478 Water-30water-NPT-pos-1_05592 FINAL SINGLE POINT ENERGY -76.375942262335 Magnitude (Debye) : 1.88954 O -1.833899 -1.231694 0.701464 H -1.380828 -1.522786 1.495239 H -2.607966 -0.738942 1.010412 Water-30water-NPT-pos-1_05593 FINAL SINGLE POINT ENERGY -76.375515198081 Magnitude (Debye) : 1.88332 O -1.834059 -1.236790 0.699024 H -1.364745 -1.532332 1.498863 H -2.624633 -0.762362 1.006522 Water-30water-NPT-pos-1_05594 FINAL SINGLE POINT ENERGY -76.374810554900 Magnitude (Debye) : 1.87688 O -1.834194 -1.241611 0.696612 H -1.348286 -1.540184 1.500496 H -2.640077 -0.787339 1.003580 Water-30water-NPT-pos-1_05595 FINAL SINGLE POINT ENERGY -76.374373698537 Magnitude (Debye) : 1.86867 O -1.834202 -1.246259 0.694484 H -1.334288 -1.544519 1.496264 H -2.653083 -0.814025 1.001513 Water-30water-NPT-pos-1_05596 FINAL SINGLE POINT ENERGY -76.374549039065 Magnitude (Debye) : 1.85838 O -1.834021 -1.250782 0.692730 H -1.324176 -1.544533 1.484700 H -2.663197 -0.842181 1.000523 Water-30water-NPT-pos-1_05597 FINAL SINGLE POINT ENERGY -76.375092701965 Magnitude (Debye) : 1.84704 O -1.833655 -1.255165 0.691254 H -1.317547 -1.540606 1.467097 H -2.670744 -0.871242 1.001057 Water-30water-NPT-pos-1_05598 FINAL SINGLE POINT ENERGY -76.375441966707 Magnitude (Debye) : 1.83684 O -1.833184 -1.259322 0.689803 H -1.312174 -1.534172 1.447186 H -2.676566 -0.900482 1.003645 Water-30water-NPT-pos-1_05599 FINAL SINGLE POINT ENERGY -76.375432040271 Magnitude (Debye) : 1.83045 O -1.832750 -1.263133 0.688045 H -1.304650 -1.527206 1.429966 H -2.681588 -0.929235 1.008703 Water-30water-NPT-pos-1_05600 FINAL SINGLE POINT ENERGY -76.375409156363 Magnitude (Debye) : 1.82981 O -1.832487 -1.266499 0.685722 H -1.291987 -1.521302 1.419404 H -2.686380 -0.957044 1.016357 Water-30water-NPT-pos-1_05601 FINAL SINGLE POINT ENERGY -76.375485947470 Magnitude (Debye) : 1.83504 O -1.832415 -1.269403 0.682803 H -1.273567 -1.516746 1.415998 H -2.690899 -0.983697 1.026387 Water-30water-NPT-pos-1_05602 FINAL SINGLE POINT ENERGY -76.375309905121 Magnitude (Debye) : 1.84425 O -1.832402 -1.271913 0.679508 H -1.251711 -1.512460 1.416441 H -2.694532 -1.009135 1.038292 Water-30water-NPT-pos-1_05603 FINAL SINGLE POINT ENERGY -76.374844719760 Magnitude (Debye) : 1.85452 O -1.832249 -1.274142 0.676168 H -1.230267 -1.506847 1.415784 H -2.696406 -1.033330 1.051440 Water-30water-NPT-pos-1_05604 FINAL SINGLE POINT ENERGY -76.374548902428 Magnitude (Debye) : 1.86323 O -1.831787 -1.276188 0.673060 H -1.212652 -1.498690 1.409979 H -2.695763 -1.056203 1.065268 Water-30water-NPT-pos-1_05605 FINAL SINGLE POINT ENERGY -76.374785236408 Magnitude (Debye) : 1.86902 O -1.830940 -1.278103 0.670314 H -1.200551 -1.487587 1.397266 H -2.692251 -1.077590 1.079453 Water-30water-NPT-pos-1_05606 FINAL SINGLE POINT ENERGY -76.375354814346 Magnitude (Debye) : 1.87202 O -1.829748 -1.279879 0.667884 H -1.193363 -1.474006 1.378543 H -2.686016 -1.097233 1.093946 Water-30water-NPT-pos-1_05607 FINAL SINGLE POINT ENERGY -76.375732718838 Magnitude (Debye) : 1.87375 O -1.828370 -1.281458 0.665571 H -1.188201 -1.459111 1.357069 H -2.677600 -1.114809 1.108865 Water-30water-NPT-pos-1_05608 FINAL SINGLE POINT ENERGY -76.375756589425 Magnitude (Debye) : 1.87643 O -1.827042 -1.282760 0.663089 H -1.180698 -1.444343 1.337352 H -2.667698 -1.129975 1.124334 Water-30water-NPT-pos-1_05609 FINAL SINGLE POINT ENERGY -76.375781642674 Magnitude (Debye) : 1.88194 O -1.825967 -1.283724 0.660210 H -1.166982 -1.430807 1.323012 H -2.656896 -1.142429 1.140366 Water-30water-NPT-pos-1_05610 FINAL SINGLE POINT ENERGY -76.375917482043 Magnitude (Debye) : 1.89077 O -1.825177 -1.284344 0.656901 H -1.146096 -1.418762 1.314510 H -2.645519 -1.151931 1.156846 Water-30water-NPT-pos-1_05611 FINAL SINGLE POINT ENERGY -76.375776696458 Magnitude (Debye) : 1.90149 O -1.824499 -1.284669 0.653347 H -1.120736 -1.407710 1.308839 H -2.633583 -1.158316 1.173580 Water-30water-NPT-pos-1_05612 FINAL SINGLE POINT ENERGY -76.375272390130 Magnitude (Debye) : 1.91167 O -1.823663 -1.284768 0.649835 H -1.095522 -1.396960 1.301540 H -2.620892 -1.161482 1.190364 Water-30water-NPT-pos-1_05613 FINAL SINGLE POINT ENERGY -76.374864403115 Magnitude (Debye) : 1.91905 O -1.822449 -1.284699 0.646603 H -1.074619 -1.386097 1.288990 H -2.607181 -1.161390 1.207057 Water-30water-NPT-pos-1_05614 FINAL SINGLE POINT ENERGY -76.374953604425 Magnitude (Debye) : 1.92243 O -1.820769 -1.284487 0.643768 H -1.060209 -1.375151 1.269590 H -2.592243 -1.158081 1.223608 Water-30water-NPT-pos-1_05615 FINAL SINGLE POINT ENERGY -76.375415815119 Magnitude (Debye) : 1.92194 O -1.818696 -1.284121 0.641305 H -1.051865 -1.364559 1.244006 H -2.575994 -1.151696 1.240009 Water-30water-NPT-pos-1_05616 FINAL SINGLE POINT ENERGY -76.375761474876 Magnitude (Debye) : 1.91889 O -1.816452 -1.283559 0.639076 H -1.046514 -1.355046 1.214855 H -2.558439 -1.142495 1.256185 Water-30water-NPT-pos-1_05617 FINAL SINGLE POINT ENERGY -76.375756378993 Magnitude (Debye) : 1.91530 O -1.814363 -1.282738 0.636876 H -1.039224 -1.347410 1.185816 H -2.539617 -1.130854 1.271909 Water-30water-NPT-pos-1_05618 FINAL SINGLE POINT ENERGY -76.375711441723 Magnitude (Debye) : 1.91298 O -1.812723 -1.281603 0.634535 H -1.025283 -1.342278 1.159990 H -2.519572 -1.117217 1.286825 Water-30water-NPT-pos-1_05619 FINAL SINGLE POINT ENERGY -76.375816260313 Magnitude (Debye) : 1.91265 O -1.811619 -1.280124 0.632019 H -1.003034 -1.339887 1.138122 H -2.498385 -1.102035 1.300592 Water-30water-NPT-pos-1_05620 FINAL SINGLE POINT ENERGY -76.375711017727 Magnitude (Debye) : 1.91346 O -1.810859 -1.278309 0.629451 H -0.975143 -1.340072 1.118245 H -2.476240 -1.085696 1.313070 Water-30water-NPT-pos-1_05621 FINAL SINGLE POINT ENERGY -76.375201255641 Magnitude (Debye) : 1.91351 O -1.810075 -1.276195 0.627012 H -0.946976 -1.342419 1.097180 H -2.453472 -1.068496 1.324426 Water-30water-NPT-pos-1_05622 FINAL SINGLE POINT ENERGY -76.374680992935 Magnitude (Debye) : 1.91080 O -1.808911 -1.273836 0.624837 H -0.923849 -1.346466 1.072353 H -2.430511 -1.050667 1.335088 Water-30water-NPT-pos-1_05623 FINAL SINGLE POINT ENERGY -76.374644930860 Magnitude (Debye) : 1.90405 O -1.807150 -1.271280 0.622973 H -0.909090 -1.351837 1.042715 H -2.407733 -1.032448 1.345544 Water-30water-NPT-pos-1_05624 FINAL SINGLE POINT ENERGY -76.375102500218 Magnitude (Debye) : 1.89311 O -1.804775 -1.268549 0.621382 H -0.903148 -1.358357 1.008847 H -2.385285 -1.014186 1.356074 Water-30water-NPT-pos-1_05625 FINAL SINGLE POINT ENERGY -76.375569622450 Magnitude (Debye) : 1.87910 O -1.801978 -1.265637 0.619972 H -0.903376 -1.366139 0.972668 H -2.363011 -0.996383 1.366561 Water-30water-NPT-pos-1_05626 FINAL SINGLE POINT ENERGY -76.375631028044 Magnitude (Debye) : 1.86414 O -1.799120 -1.262501 0.618620 H -0.904585 -1.375618 0.936854 H -2.340526 -0.979649 1.376514 Water-30water-NPT-pos-1_05627 FINAL SINGLE POINT ENERGY -76.375467323895 Magnitude (Debye) : 1.85079 O -1.796588 -1.259085 0.617214 H -0.900948 -1.387389 0.903892 H -2.317384 -0.964553 1.385334 Water-30water-NPT-pos-1_05628 FINAL SINGLE POINT ENERGY -76.375435290627 Magnitude (Debye) : 1.84111 O -1.794592 -1.255359 0.615696 H -0.889240 -1.401799 0.875023 H -2.293276 -0.951447 1.392699 Water-30water-NPT-pos-1_05629 FINAL SINGLE POINT ENERGY -76.375305061444 Magnitude (Debye) : 1.83607 O -1.793011 -1.251362 0.614070 H -0.871105 -1.418487 0.849902 H -2.268173 -0.940344 1.398863 Water-30water-NPT-pos-1_05630 FINAL SINGLE POINT ENERGY -76.374754794292 Magnitude (Debye) : 1.83527 O -1.791477 -1.247204 0.612357 H -0.851977 -1.436325 0.827339 H -2.242358 -0.930929 1.404700 Water-30water-NPT-pos-1_05631 FINAL SINGLE POINT ENERGY -76.374071207604 Magnitude (Debye) : 1.83735 O -1.789586 -1.243031 0.610559 H -0.837907 -1.453872 0.806259 H -2.216299 -0.922731 1.411401 Water-30water-NPT-pos-1_05632 FINAL SINGLE POINT ENERGY -76.373880316002 Magnitude (Debye) : 1.84074 O -1.787070 -1.238969 0.608667 H -0.833028 -1.469907 0.786152 H -2.190398 -0.915397 1.419902 Water-30water-NPT-pos-1_05633 FINAL SINGLE POINT ENERGY -76.374389300376 Magnitude (Debye) : 1.84441 O -1.783877 -1.235077 0.606688 H -0.838404 -1.483831 0.767072 H -2.164785 -0.908917 1.430320 Water-30water-NPT-pos-1_05634 FINAL SINGLE POINT ENERGY -76.375152246304 Magnitude (Debye) : 1.84829 O -1.780183 -1.231328 0.604666 H -0.851740 -1.495936 0.749469 H -2.139312 -0.903664 1.441777 Water-30water-NPT-pos-1_05635 FINAL SINGLE POINT ENERGY -76.375560187005 Magnitude (Debye) : 1.85316 O -1.776351 -1.227612 0.602670 H -0.867716 -1.507521 0.734000 H -2.113767 -0.900215 1.452725 Water-30water-NPT-pos-1_05636 FINAL SINGLE POINT ENERGY -76.375597907181 Magnitude (Debye) : 1.86025 O -1.772816 -1.223774 0.600763 H -0.879532 -1.520598 0.721273 H -2.088100 -0.899038 1.461634 Water-30water-NPT-pos-1_05637 FINAL SINGLE POINT ENERGY -76.375746424390 Magnitude (Debye) : 1.87060 O -1.769866 -1.219695 0.598983 H -0.882089 -1.536923 0.711486 H -2.062553 -0.900217 1.467677 Water-30water-NPT-pos-1_05638 FINAL SINGLE POINT ENERGY -76.375936530340 Magnitude (Debye) : 1.88429 O -1.767456 -1.215380 0.597334 H -0.875159 -1.556730 0.704183 H -2.037669 -0.903327 1.471135 Water-30water-NPT-pos-1_05639 FINAL SINGLE POINT ENERGY -76.375607421533 Magnitude (Debye) : 1.90000 O -1.765220 -1.210987 0.595786 H -0.863370 -1.578377 0.698417 H -2.014212 -0.907517 1.473341 Water-30water-NPT-pos-1_05640 FINAL SINGLE POINT ENERGY -76.374784869606 Magnitude (Debye) : 1.91522 O -1.762694 -1.206749 0.594290 H -0.853120 -1.599250 0.693159 H -1.992987 -0.911808 1.476101 Water-30water-NPT-pos-1_05641 FINAL SINGLE POINT ENERGY -76.374180230750 Magnitude (Debye) : 1.92716 O -1.759512 -1.202875 0.592819 H -0.849570 -1.616959 0.687600 H -1.974623 -0.915476 1.480762 Water-30water-NPT-pos-1_05642 FINAL SINGLE POINT ENERGY -76.374344356976 Magnitude (Debye) : 1.93370 O -1.755507 -1.199475 0.591404 H -0.855223 -1.630093 0.681247 H -1.959429 -0.918317 1.487396 Water-30water-NPT-pos-1_05643 FINAL SINGLE POINT ENERGY -76.375106640848 Magnitude (Debye) : 1.93387 O -1.750727 -1.196537 0.590145 H -0.869482 -1.638622 0.673938 H -1.947424 -0.920644 1.494684 Water-30water-NPT-pos-1_05644 FINAL SINGLE POINT ENERGY -76.375771410873 Magnitude (Debye) : 1.92809 O -1.745426 -1.193925 0.589165 H -0.888622 -1.644108 0.665830 H -1.938485 -0.923033 1.500579 Water-30water-NPT-pos-1_05645 FINAL SINGLE POINT ENERGY -76.375892173502 Magnitude (Debye) : 1.91809 O -1.740005 -1.191414 0.588550 H -0.906420 -1.649561 0.657350 H -1.932476 -0.926004 1.503307 Water-30water-NPT-pos-1_05646 FINAL SINGLE POINT ENERGY -76.375832873795 Magnitude (Debye) : 1.90640 O -1.734873 -1.188765 0.588304 H -0.916304 -1.658405 0.649025 H -1.929321 -0.929778 1.502169 Water-30water-NPT-pos-1_05647 FINAL SINGLE POINT ENERGY -76.376014704002 Magnitude (Debye) : 1.89529 O -1.730220 -1.185863 0.588341 H -0.914967 -1.672444 0.641262 H -1.929011 -0.934212 1.497919 Water-30water-NPT-pos-1_05648 FINAL SINGLE POINT ENERGY -76.375964329864 Magnitude (Debye) : 1.88584 O -1.725888 -1.182816 0.588511 H -0.904634 -1.690322 0.634302 H -1.931588 -0.938884 1.492591 Water-30water-NPT-pos-1_05649 FINAL SINGLE POINT ENERGY -76.375234205092 Magnitude (Debye) : 1.87763 O -1.721491 -1.179895 0.588638 H -0.891354 -1.708261 0.628390 H -1.937074 -0.943354 1.488683 Water-30water-NPT-pos-1_05650 FINAL SINGLE POINT ENERGY -76.374305078506 Magnitude (Debye) : 1.86941 O -1.716655 -1.177374 0.588596 H -0.881408 -1.722183 0.623902 H -1.945314 -0.947478 1.487925 Water-30water-NPT-pos-1_05651 FINAL SINGLE POINT ENERGY -76.373961843655 Magnitude (Debye) : 1.86013 O -1.711176 -1.175412 0.588368 H -0.878916 -1.729331 0.621314 H -1.955804 -0.951613 1.490288 Water-30water-NPT-pos-1_05652 FINAL SINGLE POINT ENERGY -76.374371132835 Magnitude (Debye) : 1.84986 O -1.705071 -1.174004 0.588051 H -0.884909 -1.729006 0.621087 H -1.967665 -0.956517 1.493979 Water-30water-NPT-pos-1_05653 FINAL SINGLE POINT ENERGY -76.374975443431 Magnitude (Debye) : 1.83991 O -1.698576 -1.172991 0.587793 H -0.897073 -1.722842 0.623612 H -1.979842 -0.963032 1.496401 Water-30water-NPT-pos-1_05654 FINAL SINGLE POINT ENERGY -76.375135629129 Magnitude (Debye) : 1.83251 O -1.692111 -1.172088 0.587718 H -0.909975 -1.714680 0.629218 H -1.991424 -0.971711 1.495385 Water-30water-NPT-pos-1_05655 FINAL SINGLE POINT ENERGY -76.375038139361 Magnitude (Debye) : 1.83006 O -1.686150 -1.170964 0.587861 H -0.916627 -1.709488 0.638198 H -2.001913 -0.982613 1.490090 Water-30water-NPT-pos-1_05656 FINAL SINGLE POINT ENERGY -76.375352911389 Magnitude (Debye) : 1.83434 O -1.680993 -1.169401 0.588149 H -0.912094 -1.710831 0.650754 H -2.011385 -0.995274 1.481379 Water-30water-NPT-pos-1_05657 FINAL SINGLE POINT ENERGY -76.375748131910 Magnitude (Debye) : 1.84570 O -1.676547 -1.167456 0.588433 H -0.897057 -1.718336 0.666741 H -2.020492 -1.008882 1.471617 Water-30water-NPT-pos-1_05658 FINAL SINGLE POINT ENERGY -76.375394920090 Magnitude (Debye) : 1.86240 O -1.672386 -1.165423 0.588563 H -0.877316 -1.728014 0.685472 H -2.030217 -1.022578 1.463774 Water-30water-NPT-pos-1_05659 FINAL SINGLE POINT ENERGY -76.374511840729 Magnitude (Debye) : 1.88117 O -1.668033 -1.163642 0.588477 H -0.859931 -1.735003 0.705831 H -2.041355 -1.035764 1.459955 Water-30water-NPT-pos-1_05660 FINAL SINGLE POINT ENERGY -76.373997216008 Magnitude (Debye) : 1.89878 O -1.663185 -1.162345 0.588261 H -0.850104 -1.735822 0.726593 H -2.053961 -1.048243 1.460166 Water-30water-NPT-pos-1_05661 FINAL SINGLE POINT ENERGY -76.374287295426 Magnitude (Debye) : 1.91311 O -1.657788 -1.161605 0.588124 H -0.850000 -1.729216 0.746716 H -2.067215 -1.060081 1.462274 Water-30water-NPT-pos-1_05662 FINAL SINGLE POINT ENERGY -76.375040086151 Magnitude (Debye) : 1.92335 O -1.652026 -1.161341 0.588317 H -0.858461 -1.716283 0.765603 H -2.079847 -1.071367 1.463161 Water-30water-NPT-pos-1_05663 FINAL SINGLE POINT ENERGY -76.375534149930 Magnitude (Debye) : 1.92979 O -1.646269 -1.161340 0.589009 H -0.871054 -1.700314 0.783342 H -2.090782 -1.082013 1.460174 Water-30water-NPT-pos-1_05664 FINAL SINGLE POINT ENERGY -76.375520839704 Magnitude (Debye) : 1.93363 O -1.640977 -1.161310 0.590227 H -0.880950 -1.686071 0.800768 H -2.099639 -1.091701 1.452114 Water-30water-NPT-pos-1_05665 FINAL SINGLE POINT ENERGY -76.375584354442 Magnitude (Debye) : 1.93648 O -1.636523 -1.160992 0.591850 H -0.881655 -1.677889 0.818981 H -2.106983 -1.099959 1.439650 Water-30water-NPT-pos-1_05666 FINAL SINGLE POINT ENERGY -76.375926526644 Magnitude (Debye) : 1.93935 O -1.632943 -1.160330 0.593696 H -0.871019 -1.677021 0.838231 H -2.114260 -1.106299 1.425182 Water-30water-NPT-pos-1_05667 FINAL SINGLE POINT ENERGY -76.375810170381 Magnitude (Debye) : 1.94168 O -1.629889 -1.159521 0.595623 H -0.852749 -1.680771 0.857232 H -2.123360 -1.110370 1.412029 Water-30water-NPT-pos-1_05668 FINAL SINGLE POINT ENERGY -76.375040246986 Magnitude (Debye) : 1.94147 O -1.626857 -1.158873 0.597584 H -0.833622 -1.684545 0.873818 H -2.135743 -1.112079 1.402937 Water-30water-NPT-pos-1_05669 FINAL SINGLE POINT ENERGY -76.374335291816 Magnitude (Debye) : 1.93647 O -1.623481 -1.158643 0.599655 H -0.819760 -1.684385 0.886132 H -2.151470 -1.111617 1.398587 Water-30water-NPT-pos-1_05670 FINAL SINGLE POINT ENERGY -76.374300177344 Magnitude (Debye) : 1.92538 O -1.619674 -1.158948 0.602006 H -0.814644 -1.678240 0.893339 H -2.168872 -1.109392 1.397258 Water-30water-NPT-pos-1_05671 FINAL SINGLE POINT ENERGY -76.374844514800 Magnitude (Debye) : 1.90842 O -1.615612 -1.159758 0.604808 H -0.818483 -1.666255 0.895879 H -2.185224 -1.105914 1.395966 Water-30water-NPT-pos-1_05672 FINAL SINGLE POINT ENERGY -76.375366662670 Magnitude (Debye) : 1.88735 O -1.611676 -1.160904 0.608132 H -0.828046 -1.650707 0.895475 H -2.197879 -1.101653 1.392054 Water-30water-NPT-pos-1_05673 FINAL SINGLE POINT ENERGY -76.375403046802 Magnitude (Debye) : 1.86512 O -1.608359 -1.162108 0.611876 H -0.837109 -1.635572 0.894895 H -2.205230 -1.096940 1.384330 Water-30water-NPT-pos-1_05674 FINAL SINGLE POINT ENERGY -76.375333397083 Magnitude (Debye) : 1.84538 O -1.606093 -1.163084 0.615792 H -0.838599 -1.625113 0.897122 H -2.207236 -1.091894 1.373545 Water-30water-NPT-pos-1_05675 FINAL SINGLE POINT ENERGY -76.375566205795 Magnitude (Debye) : 1.83166 O -1.604994 -1.163700 0.619580 H -0.828763 -1.621388 0.903855 H -2.205504 -1.086408 1.362374 Water-30water-NPT-pos-1_05676 FINAL SINGLE POINT ENERGY -76.375476813156 Magnitude (Debye) : 1.82602 O -1.604720 -1.164080 0.623009 H -0.810127 -1.622681 0.914464 H -2.202765 -1.080203 1.354730 Water-30water-NPT-pos-1_05677 FINAL SINGLE POINT ENERGY -76.374676638930 Magnitude (Debye) : 1.82785 O -1.604677 -1.164511 0.625979 H -0.789609 -1.624871 0.926679 H -2.201536 -1.072982 1.354171 Water-30water-NPT-pos-1_05678 FINAL SINGLE POINT ENERGY -76.373839211361 Magnitude (Debye) : 1.83450 O -1.604396 -1.165257 0.628560 H -0.774248 -1.624006 0.938090 H -2.202458 -1.064676 1.361910 Water-30water-NPT-pos-1_05679 FINAL SINGLE POINT ENERGY -76.373649953969 Magnitude (Debye) : 1.84324 O -1.603735 -1.166451 0.630976 H -0.768464 -1.617784 0.947108 H -2.203676 -1.055590 1.376009 Water-30water-NPT-pos-1_05680 FINAL SINGLE POINT ENERGY -76.374168052862 Magnitude (Debye) : 1.85246 O -1.602859 -1.168075 0.633511 H -0.773155 -1.605908 0.953285 H -2.201962 -1.046297 1.392554 Water-30water-NPT-pos-1_05681 FINAL SINGLE POINT ENERGY -76.374929743083 Magnitude (Debye) : 1.86171 O -1.602125 -1.169979 0.636369 H -0.785545 -1.589990 0.957370 H -2.194490 -1.037349 1.407653 Water-30water-NPT-pos-1_05682 FINAL SINGLE POINT ENERGY -76.375387012822 Magnitude (Debye) : 1.87148 O -1.601983 -1.171928 0.639584 H -0.799553 -1.573203 0.961191 H -2.180047 -1.029016 1.418897 Water-30water-NPT-pos-1_05683 FINAL SINGLE POINT ENERGY -76.375587917903 Magnitude (Debye) : 1.88323 O -1.602842 -1.173672 0.643017 H -0.807526 -1.559297 0.967031 H -2.159438 -1.021122 1.426053 Water-30water-NPT-pos-1_05684 FINAL SINGLE POINT ENERGY -76.375925901222 Magnitude (Debye) : 1.89892 O -1.604851 -1.175085 0.646438 H -0.804096 -1.550703 0.976171 H -2.135298 -1.013003 1.431147 Water-30water-NPT-pos-1_05685 FINAL SINGLE POINT ENERGY -76.376035733430 Magnitude (Debye) : 1.91924 O -1.607724 -1.176252 0.649666 H -0.789831 -1.546975 0.987478 H -2.111255 -1.003632 1.437827 Water-30water-NPT-pos-1_05686 FINAL SINGLE POINT ENERGY -76.375451310549 Magnitude (Debye) : 1.94208 O -1.610886 -1.177410 0.652666 H -0.770581 -1.545387 0.997763 H -2.090466 -0.992014 1.449605 Water-30water-NPT-pos-1_05687 FINAL SINGLE POINT ENERGY -76.374566466015 Magnitude (Debye) : 1.96303 O -1.613819 -1.178782 0.655588 H -0.753452 -1.542929 1.003532 H -2.074122 -0.977778 1.467503 Water-30water-NPT-pos-1_05688 FINAL SINGLE POINT ENERGY -76.373999688749 Magnitude (Debye) : 1.97748 O -1.616279 -1.180462 0.658749 H -0.743597 -1.537681 1.002375 H -2.061153 -0.961535 1.489011 Water-30water-NPT-pos-1_05689 FINAL SINGLE POINT ENERGY -76.374045827819 Magnitude (Debye) : 1.98216 O -1.618297 -1.182406 0.662509 H -0.742977 -1.529193 0.993448 H -2.049366 -0.944646 1.509467 Water-30water-NPT-pos-1_05690 FINAL SINGLE POINT ENERGY -76.374601179308 Magnitude (Debye) : 1.97579 O -1.620093 -1.184463 0.667110 H -0.750081 -1.518409 0.977476 H -2.036858 -0.928606 1.524440 Water-30water-NPT-pos-1_05691 FINAL SINGLE POINT ENERGY -76.375207480771 Magnitude (Debye) : 1.95923 O -1.622019 -1.186430 0.672582 H -0.760090 -1.507435 0.956492 H -2.022770 -0.914487 1.531446 Water-30water-NPT-pos-1_05692 FINAL SINGLE POINT ENERGY -76.375593448303 Magnitude (Debye) : 1.93560 O -1.624474 -1.188109 0.678731 H -0.766023 -1.498980 0.933195 H -2.007448 -0.902589 1.530694 Water-30water-NPT-pos-1_05693 FINAL SINGLE POINT ENERGY -76.375931626928 Magnitude (Debye) : 1.90969 O -1.627723 -1.189402 0.685214 H -0.761873 -1.495177 0.909777 H -1.992258 -0.892273 1.525164 Water-30water-NPT-pos-1_05694 FINAL SINGLE POINT ENERGY -76.376044345723 Magnitude (Debye) : 1.88626 O -1.631679 -1.190394 0.691647 H -0.746711 -1.496190 0.886922 H -1.979132 -0.882076 1.519951 Water-30water-NPT-pos-1_05695 FINAL SINGLE POINT ENERGY -76.375470636548 Magnitude (Debye) : 1.86764 O -1.635898 -1.191330 0.697718 H -0.725656 -1.500042 0.864088 H -1.969696 -0.870339 1.520373 Water-30water-NPT-pos-1_05696 FINAL SINGLE POINT ENERGY -76.374394782979 Magnitude (Debye) : 1.85280 O -1.639868 -1.192454 0.703296 H -0.706448 -1.503918 0.840718 H -1.964208 -0.856329 1.529077 Water-30water-NPT-pos-1_05697 FINAL SINGLE POINT ENERGY -76.373361464930 Magnitude (Debye) : 1.83898 O -1.643278 -1.193873 0.708492 H -0.695522 -1.505501 0.816960 H -1.961157 -0.841044 1.544328 Water-30water-NPT-pos-1_05698 FINAL SINGLE POINT ENERGY -76.372804828274 Magnitude (Debye) : 1.82406 O -1.646089 -1.195542 0.713579 H -0.696126 -1.503578 0.793637 H -1.958066 -0.826794 1.561306 Water-30water-NPT-pos-1_05699 FINAL SINGLE POINT ENERGY -76.372939114944 Magnitude (Debye) : 1.80757 O -1.648477 -1.197323 0.718820 H -0.707849 -1.498151 0.771905 H -1.952704 -0.815984 1.574947 Water-30water-NPT-pos-1_05700 FINAL SINGLE POINT ENERGY -76.373516904356 Magnitude (Debye) : 1.79058 O -1.650771 -1.199052 0.724357 H -0.726637 -1.490396 0.752901 H -1.943809 -0.810116 1.582041 Water-30water-NPT-pos-1_05701 FINAL SINGLE POINT ENERGY -76.374012025798 Magnitude (Debye) : 1.77563 O -1.653405 -1.200584 0.730164 H -0.745418 -1.482422 0.737424 H -1.931262 -0.809307 1.582125 Water-30water-NPT-pos-1_05702 FINAL SINGLE POINT ENERGY -76.374318193608 Magnitude (Debye) : 1.76676 O -1.656780 -1.201857 0.736053 H -0.756378 -1.476534 0.725740 H -1.916014 -0.812180 1.577686 Water-30water-NPT-pos-1_05703 FINAL SINGLE POINT ENERGY -76.374588130284 Magnitude (Debye) : 1.76844 O -1.661030 -1.202955 0.741704 H -0.755137 -1.473954 0.717673 H -1.899788 -0.816096 1.573748 Water-30water-NPT-pos-1_05704 FINAL SINGLE POINT ENERGY -76.374666942727 Magnitude (Debye) : 1.78275 O -1.665882 -1.204115 0.746752 H -0.743754 -1.473980 0.712968 H -1.884416 -0.818035 1.576134 Water-30water-NPT-pos-1_05705 FINAL SINGLE POINT ENERGY -76.374474941177 Magnitude (Debye) : 1.80709 O -1.670828 -1.205580 0.750991 H -0.729000 -1.474623 0.711525 H -1.870890 -0.816199 1.588158 Water-30water-NPT-pos-1_05706 FINAL SINGLE POINT ENERGY -76.374070276198 Magnitude (Debye) : 1.83582 O -1.675424 -1.207445 0.754543 H -0.718077 -1.473912 0.713256 H -1.858950 -0.811213 1.608033 Water-30water-NPT-pos-1_05707 FINAL SINGLE POINT ENERGY -76.373688420542 Magnitude (Debye) : 1.86340 O -1.679429 -1.209633 0.757800 H -0.715722 -1.470715 0.717857 H -1.847710 -0.805588 1.629905 Water-30water-NPT-pos-1_05708 FINAL SINGLE POINT ENERGY -76.373791332033 Magnitude (Debye) : 1.88587 O -1.682799 -1.211983 0.761214 H -0.723245 -1.464921 0.724698 H -1.836582 -0.802061 1.647273 Water-30water-NPT-pos-1_05709 FINAL SINGLE POINT ENERGY -76.374544958313 Magnitude (Debye) : 1.90101 O -1.685656 -1.214330 0.765115 H -0.738470 -1.457359 0.732860 H -1.825678 -0.802338 1.655688 Water-30water-NPT-pos-1_05710 FINAL SINGLE POINT ENERGY -76.375467801154 Magnitude (Debye) : 1.90853 O -1.688259 -1.216554 0.769626 H -0.756132 -1.449605 0.741245 H -1.815754 -0.806578 1.653952 Water-30water-NPT-pos-1_05711 FINAL SINGLE POINT ENERGY -76.375954816689 Magnitude (Debye) : 1.91030 O -1.690939 -1.218611 0.774637 H -0.769317 -1.443566 0.748734 H -1.808021 -0.813311 1.644451 Water-30water-NPT-pos-1_05712 FINAL SINGLE POINT ENERGY -76.375930165658 Magnitude (Debye) : 1.90984 O -1.693921 -1.220585 0.779824 H -0.772550 -1.440692 0.754393 H -1.803929 -0.819640 1.632840 Water-30water-NPT-pos-1_05713 FINAL SINGLE POINT ENERGY -76.375718406249 Magnitude (Debye) : 1.91017 O -1.697139 -1.222682 0.784747 H -0.765200 -1.441159 0.757685 H -1.804812 -0.822083 1.626293 Water-30water-NPT-pos-1_05714 FINAL SINGLE POINT ENERGY -76.375559710602 Magnitude (Debye) : 1.91123 O -1.700246 -1.225125 0.789088 H -0.751874 -1.443809 0.758583 H -1.811372 -0.818359 1.629686 Water-30water-NPT-pos-1_05715 FINAL SINGLE POINT ENERGY -76.375193025673 Magnitude (Debye) : 1.90975 O -1.702827 -1.227996 0.792876 H -0.739359 -1.446900 0.757506 H -1.823285 -0.809085 1.642076 Water-30water-NPT-pos-1_05716 FINAL SINGLE POINT ENERGY -76.374399536142 Magnitude (Debye) : 1.90171 O -1.704603 -1.231200 0.796450 H -0.733279 -1.448901 0.755104 H -1.839342 -0.797474 1.657407 Water-30water-NPT-pos-1_05717 FINAL SINGLE POINT ENERGY -76.373716590368 Magnitude (Debye) : 1.88458 O -1.705501 -1.234560 0.800218 H -0.736376 -1.448894 0.752045 H -1.857968 -0.787384 1.668546 Water-30water-NPT-pos-1_05718 FINAL SINGLE POINT ENERGY -76.373735296620 Magnitude (Debye) : 1.85794 O -1.705650 -1.237910 0.804451 H -0.747993 -1.446683 0.748872 H -1.877675 -0.781624 1.670524 Water-30water-NPT-pos-1_05719 FINAL SINGLE POINT ENERGY -76.374244157289 Magnitude (Debye) : 1.82336 O -1.705355 -1.241144 0.809211 H -0.764157 -1.442753 0.745920 H -1.897335 -0.781233 1.661752 Water-30water-NPT-pos-1_05720 FINAL SINGLE POINT ENERGY -76.374493560025 Magnitude (Debye) : 1.78450 O -1.705037 -1.244239 0.814351 H -0.778440 -1.438068 0.743302 H -1.916381 -0.785300 1.644180 Water-30water-NPT-pos-1_05721 FINAL SINGLE POINT ENERGY -76.374078849845 Magnitude (Debye) : 1.74703 O -1.705066 -1.247299 0.819526 H -0.784378 -1.433550 0.741002 H -1.935036 -0.791030 1.622997 Water-30water-NPT-pos-1_05722 FINAL SINGLE POINT ENERGY -76.373279762581 Magnitude (Debye) : 1.71725 O -1.705550 -1.250560 0.824267 H -0.779073 -1.429346 0.739194 H -1.954290 -0.794405 1.605340 Water-30water-NPT-pos-1_05723 FINAL SINGLE POINT ENERGY -76.372568257649 Magnitude (Debye) : 1.69902 O -1.706260 -1.254298 0.828162 H -0.765122 -1.424514 0.738521 H -1.975115 -0.791987 1.597064 Water-30water-NPT-pos-1_05724 FINAL SINGLE POINT ENERGY -76.371880016503 Magnitude (Debye) : 1.69202 O -1.706838 -1.258653 0.831104 H -0.748709 -1.417532 0.739965 H -1.997084 -0.783245 1.598943 Water-30water-NPT-pos-1_05725 FINAL SINGLE POINT ENERGY -76.370906620366 Magnitude (Debye) : 1.69367 O -1.707046 -1.263542 0.833346 H -0.736035 -1.407086 0.744414 H -2.017889 -0.770979 1.606287 Water-30water-NPT-pos-1_05726 FINAL SINGLE POINT ENERGY -76.370111056629 Magnitude (Debye) : 1.70151 O -1.706840 -1.268758 0.835291 H -0.730954 -1.392496 0.752295 H -2.034484 -0.759307 1.612468 Water-30water-NPT-pos-1_05727 FINAL SINGLE POINT ENERGY -76.370322183827 Magnitude (Debye) : 1.71393 O -1.706328 -1.274093 0.837287 H -0.734125 -1.373755 0.763467 H -2.044504 -0.751500 1.612327 Water-30water-NPT-pos-1_05728 FINAL SINGLE POINT ENERGY -76.371680596221 Magnitude (Debye) : 1.73012 O -1.705721 -1.279418 0.839526 H -0.743017 -1.351355 0.777303 H -2.046989 -0.748951 1.603582 Water-30water-NPT-pos-1_05729 FINAL SINGLE POINT ENERGY -76.373441798483 Magnitude (Debye) : 1.75035 O -1.705275 -1.284718 0.842019 H -0.752649 -1.326028 0.792863 H -2.042623 -0.750888 1.587080 Water-30water-NPT-pos-1_05730 FINAL SINGLE POINT ENERGY -76.374714977419 Magnitude (Debye) : 1.77635 O -1.705175 -1.290121 0.844590 H -0.757518 -1.298454 0.809114 H -2.033750 -0.754358 1.566677 Water-30water-NPT-pos-1_05731 FINAL SINGLE POINT ENERGY -76.375254296314 Magnitude (Debye) : 1.81026 O -1.705384 -1.295875 0.846923 H -0.754556 -1.269157 0.825118 H -2.023964 -0.754740 1.548391 Water-30water-NPT-pos-1_05732 FINAL SINGLE POINT ENERGY -76.375524447172 Magnitude (Debye) : 1.85214 O -1.705601 -1.302226 0.848725 H -0.745135 -1.238735 0.840087 H -2.016828 -0.747607 1.537823 Water-30water-NPT-pos-1_05733 FINAL SINGLE POINT ENERGY -76.375674081402 Magnitude (Debye) : 1.89826 O -1.705427 -1.309204 0.849968 H -0.734135 -1.208185 0.853294 H -2.014033 -0.731722 1.536411 Water-30water-NPT-pos-1_05734 FINAL SINGLE POINT ENERGY -76.375157151383 Magnitude (Debye) : 1.94244 O -1.704584 -1.316528 0.850965 H -0.727077 -1.178902 0.864007 H -2.014807 -0.710389 1.540235 Water-30water-NPT-pos-1_05735 FINAL SINGLE POINT ENERGY -76.374110123323 Magnitude (Debye) : 1.97858 O -1.702972 -1.323753 0.852178 H -0.727706 -1.152350 0.871508 H -2.017235 -0.689399 1.542965 Water-30water-NPT-pos-1_05736 FINAL SINGLE POINT ENERGY -76.373440915049 Magnitude (Debye) : 2.00242 O -1.700638 -1.330476 0.853987 H -0.736831 -1.129627 0.875175 H -2.019802 -0.674017 1.539396 Water-30water-NPT-pos-1_05737 FINAL SINGLE POINT ENERGY -76.373657540775 Magnitude (Debye) : 2.01211 O -1.697752 -1.336462 0.856575 H -0.752074 -1.111114 0.874574 H -2.022040 -0.667289 1.527061 Water-30water-NPT-pos-1_05738 FINAL SINGLE POINT ENERGY -76.374390841045 Magnitude (Debye) : 2.00832 O -1.694569 -1.341692 0.859920 H -0.768383 -1.096323 0.869483 H -2.024590 -0.669515 1.506448 Water-30water-NPT-pos-1_05739 FINAL SINGLE POINT ENERGY -76.374997263740 Magnitude (Debye) : 1.99417 O -1.691349 -1.346365 0.863816 H -0.779670 -1.084097 0.859870 H -2.029123 -0.678206 1.480722 Water-30water-NPT-pos-1_05740 FINAL SINGLE POINT ENERGY -76.375275504765 Magnitude (Debye) : 1.97456 O -1.688190 -1.350833 0.867926 H -0.781682 -1.073326 0.845882 H -2.038125 -0.688524 1.455014 Water-30water-NPT-pos-1_05741 FINAL SINGLE POINT ENERGY -76.375514868305 Magnitude (Debye) : 1.95387 O -1.684925 -1.355449 0.871891 H -0.774608 -1.063779 0.827978 H -2.054109 -0.694994 1.434642 Water-30water-NPT-pos-1_05742 FINAL SINGLE POINT ENERGY -76.375801151592 Magnitude (Debye) : 1.93355 O -1.681227 -1.360352 0.875493 H -0.762955 -1.056235 0.807135 H -2.077956 -0.694684 1.422296 Water-30water-NPT-pos-1_05743 FINAL SINGLE POINT ENERGY -76.375549618807 Magnitude (Debye) : 1.91208 O -1.676867 -1.365369 0.878759 H -0.752771 -1.051761 0.784807 H -2.107508 -0.689426 1.416481 Water-30water-NPT-pos-1_05744 FINAL SINGLE POINT ENERGY -76.374539309301 Magnitude (Debye) : 1.88732 O -1.671847 -1.370149 0.881872 H -0.748755 -1.050900 0.762579 H -2.138188 -0.684370 1.413094 Water-30water-NPT-pos-1_05745 FINAL SINGLE POINT ENERGY -76.373490544559 Magnitude (Debye) : 1.85847 O -1.666364 -1.374388 0.885019 H -0.752720 -1.053264 0.741756 H -2.165069 -0.684667 1.408223 Water-30water-NPT-pos-1_05746 FINAL SINGLE POINT ENERGY -76.373114198972 Magnitude (Debye) : 1.82641 O -1.660729 -1.377973 0.888309 H -0.763226 -1.057467 0.723049 H -2.184507 -0.693327 1.399692 Water-30water-NPT-pos-1_05747 FINAL SINGLE POINT ENERGY -76.373415068649 Magnitude (Debye) : 1.79344 O -1.655288 -1.381007 0.891758 H -0.776087 -1.061326 0.706443 H -2.194920 -0.710580 1.387339 Water-30water-NPT-pos-1_05748 FINAL SINGLE POINT ENERGY -76.373866153621 Magnitude (Debye) : 1.76330 O -1.650317 -1.383781 0.895289 H -0.785941 -1.062405 0.691359 H -2.197115 -0.733881 1.372883 Water-30water-NPT-pos-1_05749 FINAL SINGLE POINT ENERGY -76.373945532759 Magnitude (Debye) : 1.74104 O -1.645850 -1.386705 0.898722 H -0.788925 -1.058966 0.677220 H -2.194336 -0.758186 1.359693 Water-30water-NPT-pos-1_05750 FINAL SINGLE POINT ENERGY -76.373634004097 Magnitude (Debye) : 1.73130 O -1.641594 -1.390183 0.901781 H -0.785005 -1.050834 0.664190 H -2.191452 -0.777112 1.352032 Water-30water-NPT-pos-1_05751 FINAL SINGLE POINT ENERGY -76.373523317956 Magnitude (Debye) : 1.73547 O -1.637090 -1.394438 0.904209 H -0.777798 -1.039363 0.653367 H -2.192458 -0.785750 1.353110 Water-30water-NPT-pos-1_05752 FINAL SINGLE POINT ENERGY -76.373679293159 Magnitude (Debye) : 1.75114 O -1.632055 -1.399366 0.905945 H -0.772105 -1.026530 0.646218 H -2.197417 -0.783839 1.362834 Water-30water-NPT-pos-1_05753 FINAL SINGLE POINT ENERGY -76.373527065777 Magnitude (Debye) : 1.77435 O -1.626542 -1.404586 0.907168 H -0.771455 -1.013967 0.643838 H -2.202304 -0.775800 1.377793 Water-30water-NPT-pos-1_05754 FINAL SINGLE POINT ENERGY -76.373170086620 Magnitude (Debye) : 1.80135 O -1.620822 -1.409668 0.908169 H -0.776919 -1.002439 0.646518 H -2.202003 -0.767573 1.393569 Water-30water-NPT-pos-1_05755 FINAL SINGLE POINT ENERGY -76.373241606786 Magnitude (Debye) : 1.82922 O -1.615215 -1.414314 0.909224 H -0.786962 -0.991697 0.653660 H -2.193006 -0.763813 1.406797 Water-30water-NPT-pos-1_05756 FINAL SINGLE POINT ENERGY -76.374033558948 Magnitude (Debye) : 1.85624 O -1.609994 -1.418420 0.910519 H -0.798067 -0.980626 0.663965 H -2.174395 -0.766784 1.415945 Water-30water-NPT-pos-1_05757 FINAL SINGLE POINT ENERGY -76.375199649106 Magnitude (Debye) : 1.88218 O -1.605298 -1.422059 0.912115 H -0.806120 -0.967825 0.675854 H -2.147865 -0.776185 1.421439 Water-30water-NPT-pos-1_05758 FINAL SINGLE POINT ENERGY -76.375988444842 Magnitude (Debye) : 1.90805 O -1.601041 -1.425414 0.913922 H -0.808352 -0.952612 0.688056 H -2.117394 -0.789277 1.425629 Water-30water-NPT-pos-1_05759 FINAL SINGLE POINT ENERGY -76.375916396870 Magnitude (Debye) : 1.93494 O -1.596882 -1.428694 0.915701 H -0.804746 -0.935875 0.699992 H -2.088411 -0.801527 1.432406 Water-30water-NPT-pos-1_05760 FINAL SINGLE POINT ENERGY -76.375446057404 Magnitude (Debye) : 1.96247 O -1.592360 -1.432016 0.917184 H -0.797734 -0.919950 0.711652 H -2.065940 -0.808569 1.445711 Water-30water-NPT-pos-1_05761 FINAL SINGLE POINT ENERGY -76.375154073865 Magnitude (Debye) : 1.98811 O -1.587150 -1.435287 0.918262 H -0.790563 -0.907561 0.723152 H -2.052180 -0.809145 1.467006 Water-30water-NPT-pos-1_05762 FINAL SINGLE POINT ENERGY -76.374760519655 Magnitude (Debye) : 2.00799 O -1.581213 -1.438194 0.919093 H -0.785655 -0.900672 0.734379 H -2.045703 -0.806321 1.493925 Water-30water-NPT-pos-1_05763 FINAL SINGLE POINT ENERGY -76.374006231788 Magnitude (Debye) : 2.01851 O -1.574735 -1.440371 0.920014 H -0.783706 -0.899828 0.744901 H -2.043151 -0.805354 1.521742 Water-30water-NPT-pos-1_05764 FINAL SINGLE POINT ENERGY -76.373321112939 Magnitude (Debye) : 2.01757 O -1.568007 -1.441592 0.921366 H -0.783498 -0.904009 0.754033 H -2.041388 -0.810739 1.545845 Water-30water-NPT-pos-1_05765 FINAL SINGLE POINT ENERGY -76.373283603115 Magnitude (Debye) : 2.00498 O -1.561324 -1.441845 0.923383 H -0.782341 -0.910981 0.760994 H -2.038529 -0.824736 1.563235 Water-30water-NPT-pos-1_05766 FINAL SINGLE POINT ENERGY -76.374088931279 Magnitude (Debye) : 1.98216 O -1.554906 -1.441291 0.926143 H -0.777212 -0.918133 0.765152 H -2.034110 -0.847159 1.572980 Water-30water-NPT-pos-1_05767 FINAL SINGLE POINT ENERGY -76.375303749353 Magnitude (Debye) : 1.95181 O -1.548805 -1.440182 0.929543 H -0.766389 -0.923655 0.766347 H -2.029019 -0.875630 1.576303 Water-30water-NPT-pos-1_05768 FINAL SINGLE POINT ENERGY -76.376049680674 Magnitude (Debye) : 1.91748 O -1.542843 -1.438784 0.933307 H -0.750680 -0.927328 0.765087 H -2.025374 -0.906026 1.576465 Water-30water-NPT-pos-1_05769 FINAL SINGLE POINT ENERGY -76.375945918286 Magnitude (Debye) : 1.88280 O -1.536662 -1.437339 0.937051 H -0.733154 -0.930291 0.762457 H -2.025989 -0.933457 1.577967 Water-30water-NPT-pos-1_05770 FINAL SINGLE POINT ENERGY -76.375523792930 Magnitude (Debye) : 1.85050 O -1.529915 -1.436012 0.940447 H -0.717569 -0.933991 0.759763 H -2.032936 -0.954048 1.584465 Water-30water-NPT-pos-1_05771 FINAL SINGLE POINT ENERGY -76.375107902761 Magnitude (Debye) : 1.82219 O -1.522485 -1.434841 0.943407 H -0.706664 -0.939164 0.758143 H -2.045722 -0.966670 1.596266 Water-30water-NPT-pos-1_05772 FINAL SINGLE POINT ENERGY -76.374366694147 Magnitude (Debye) : 1.79896 O -1.514563 -1.433765 0.946118 H -0.701157 -0.945338 0.758289 H -2.060932 -0.972894 1.609928 Water-30water-NPT-pos-1_05773 FINAL SINGLE POINT ENERGY -76.373257797956 Magnitude (Debye) : 1.78181 O -1.506547 -1.432729 0.948906 H -0.699586 -0.950877 0.760351 H -2.073907 -0.975269 1.620492 Water-30water-NPT-pos-1_05774 FINAL SINGLE POINT ENERGY -76.372432393915 Magnitude (Debye) : 1.77142 O -1.498875 -1.431754 0.952060 H -0.698989 -0.953484 0.764010 H -2.080735 -0.975771 1.623949 Water-30water-NPT-pos-1_05775 FINAL SINGLE POINT ENERGY -76.372596689926 Magnitude (Debye) : 1.76835 O -1.491862 -1.430915 0.955727 H -0.696383 -0.951118 0.768766 H -2.079366 -0.975216 1.618462 Water-30water-NPT-pos-1_05776 FINAL SINGLE POINT ENERGY -76.373669803599 Magnitude (Debye) : 1.77350 O -1.485566 -1.430287 0.959865 H -0.690503 -0.943040 0.774321 H -2.070007 -0.973164 1.604679 Water-30water-NPT-pos-1_05777 FINAL SINGLE POINT ENERGY -76.374740643768 Magnitude (Debye) : 1.78801 O -1.479744 -1.429910 0.964243 H -0.682573 -0.930317 0.780738 H -2.055219 -0.967913 1.585651 Water-30water-NPT-pos-1_05778 FINAL SINGLE POINT ENERGY -76.375167340898 Magnitude (Debye) : 1.81211 O -1.473941 -1.429815 0.968513 H -0.675436 -0.915346 0.788236 H -2.039438 -0.956736 1.566131 Water-30water-NPT-pos-1_05779 FINAL SINGLE POINT ENERGY -76.375382756886 Magnitude (Debye) : 1.84438 O -1.467713 -1.430021 0.972365 H -0.671804 -0.900763 0.796824 H -2.027285 -0.936953 1.550670 Water-30water-NPT-pos-1_05780 FINAL SINGLE POINT ENERGY -76.375822129431 Magnitude (Debye) : 1.88206 O -1.460870 -1.430465 0.975708 H -0.672882 -0.888438 0.806103 H -2.020911 -0.907993 1.540891 Water-30water-NPT-pos-1_05781 FINAL SINGLE POINT ENERGY -76.375894575105 Magnitude (Debye) : 1.92152 O -1.453587 -1.430949 0.978743 H -0.677838 -0.878954 0.815254 H -2.018729 -0.872734 1.534462 Water-30water-NPT-pos-1_05782 FINAL SINGLE POINT ENERGY -76.375107142479 Magnitude (Debye) : 1.95870 O -1.446277 -1.431204 0.981817 H -0.684074 -0.871637 0.823176 H -2.017015 -0.836420 1.527030 Water-30water-NPT-pos-1_05783 FINAL SINGLE POINT ENERGY -76.374018207992 Magnitude (Debye) : 1.98995 O -1.439378 -1.431003 0.985239 H -0.688194 -0.865143 0.828710 H -2.012399 -0.804368 1.514874 Water-30water-NPT-pos-1_05784 FINAL SINGLE POINT ENERGY -76.373537003554 Magnitude (Debye) : 2.01277 O -1.433169 -1.430193 0.989172 H -0.687461 -0.858487 0.830930 H -2.003256 -0.780265 1.496249 Water-30water-NPT-pos-1_05785 FINAL SINGLE POINT ENERGY -76.373866580748 Magnitude (Debye) : 2.02598 O -1.427675 -1.428685 0.993597 H -0.681035 -0.852000 0.829393 H -1.990078 -0.765383 1.471564 Water-30water-NPT-pos-1_05786 FINAL SINGLE POINT ENERGY -76.374370966430 Magnitude (Debye) : 2.02952 O -1.422659 -1.426457 0.998331 H -0.670188 -0.847479 0.824211 H -1.975396 -0.758280 1.443098 Water-30water-NPT-pos-1_05787 FINAL SINGLE POINT ENERGY -76.374437758094 Magnitude (Debye) : 2.02427 O -1.417712 -1.423602 1.003078 H -0.657374 -0.847375 0.815906 H -1.963406 -0.754943 1.414434 Water-30water-NPT-pos-1_05788 FINAL SINGLE POINT ENERGY -76.374399671505 Magnitude (Debye) : 2.01177 O -1.412406 -1.420325 1.007529 H -0.644947 -0.853636 0.805158 H -1.958747 -0.750068 1.389286 Water-30water-NPT-pos-1_05789 FINAL SINGLE POINT ENERGY -76.374931990178 Magnitude (Debye) : 1.99345 O -1.406506 -1.416820 1.011493 H -0.634229 -0.866872 0.792578 H -1.964138 -0.739925 1.369731 Water-30water-NPT-pos-1_05790 FINAL SINGLE POINT ENERGY -76.375638174659 Magnitude (Debye) : 1.97006 O -1.400117 -1.413122 1.014980 H -0.625104 -0.886078 0.778539 H -1.978260 -0.724989 1.355100 Water-30water-NPT-pos-1_05791 FINAL SINGLE POINT ENERGY -76.375614823849 Magnitude (Debye) : 1.94194 O -1.393640 -1.409121 1.018145 H -0.616162 -0.908942 0.763094 H -1.996212 -0.709409 1.342832 Water-30water-NPT-pos-1_05792 FINAL SINGLE POINT ENERGY -76.374961548450 Magnitude (Debye) : 1.90958 O -1.387568 -1.404696 1.021169 H -0.605470 -0.932687 0.746079 H -2.012107 -0.697989 1.330286 Water-30water-NPT-pos-1_05793 FINAL SINGLE POINT ENERGY -76.374488850998 Magnitude (Debye) : 1.87409 O -1.382257 -1.399803 1.024151 H -0.591852 -0.955160 0.727483 H -2.021383 -0.693737 1.315866 Water-30water-NPT-pos-1_05794 FINAL SINGLE POINT ENERGY -76.374559783985 Magnitude (Debye) : 1.83745 O -1.377788 -1.394484 1.027067 H -0.575967 -0.975536 0.707863 H -2.021952 -0.696897 1.299261 Water-30water-NPT-pos-1_05795 FINAL SINGLE POINT ENERGY -76.374669091804 Magnitude (Debye) : 1.80268 O -1.373954 -1.388882 1.029767 H -0.560268 -0.994194 0.688426 H -2.014595 -0.704816 1.281303 Water-30water-NPT-pos-1_05796 FINAL SINGLE POINT ENERGY -76.374231751179 Magnitude (Debye) : 1.77331 O -1.370345 -1.383263 1.032026 H -0.547813 -1.011960 0.670633 H -2.002844 -0.712266 1.263675 Water-30water-NPT-pos-1_05797 FINAL SINGLE POINT ENERGY -76.373556961484 Magnitude (Debye) : 1.75231 O -1.366513 -1.377988 1.033622 H -0.540808 -1.029357 0.655604 H -1.991793 -0.712780 1.248304 Water-30water-NPT-pos-1_05798 FINAL SINGLE POINT ENERGY -76.373512436831 Magnitude (Debye) : 1.74147 O -1.362213 -1.373357 1.034440 H -0.539628 -1.046190 0.643639 H -1.985217 -0.701612 1.236360 Water-30water-NPT-pos-1_05799 FINAL SINGLE POINT ENERGY -76.373893255831 Magnitude (Debye) : 1.74149 O -1.357607 -1.369420 1.034538 H -0.542526 -1.061483 0.634018 H -1.982588 -0.678835 1.227456 Water-30water-NPT-pos-1_05800 FINAL SINGLE POINT ENERGY -76.373825039138 Magnitude (Debye) : 1.75170 O -1.353204 -1.365962 1.034110 H -0.546154 -1.073801 0.625195 H -1.979337 -0.649228 1.220011 Water-30water-NPT-pos-1_05801 FINAL SINGLE POINT ENERGY -76.373455979871 Magnitude (Debye) : 1.76976 O -1.349565 -1.362668 1.033371 H -0.547001 -1.081915 0.615489 H -1.970067 -0.619082 1.212365 Water-30water-NPT-pos-1_05802 FINAL SINGLE POINT ENERGY -76.373597791372 Magnitude (Debye) : 1.79283 O -1.347020 -1.359261 1.032439 H -0.543293 -1.085531 0.604090 H -1.951280 -0.593258 1.203554 Water-30water-NPT-pos-1_05803 FINAL SINGLE POINT ENERGY -76.374415823632 Magnitude (Debye) : 1.81887 O -1.345545 -1.355567 1.031282 H -0.535997 -1.085618 0.591669 H -1.922318 -0.573825 1.193509 Water-30water-NPT-pos-1_05804 FINAL SINGLE POINT ENERGY -76.375271101803 Magnitude (Debye) : 1.84659 O -1.344824 -1.351548 1.029745 H -0.528022 -1.084074 0.580011 H -1.885260 -0.559714 1.182956 Water-30water-NPT-pos-1_05805 FINAL SINGLE POINT ENERGY -76.375596609735 Magnitude (Debye) : 1.87491 O -1.344404 -1.347325 1.027618 H -0.522414 -1.083028 0.570994 H -1.844244 -0.546970 1.173188 Water-30water-NPT-pos-1_05806 FINAL SINGLE POINT ENERGY -76.375574650202 Magnitude (Debye) : 1.90276 O -1.343885 -1.343130 1.024729 H -0.520862 -1.084234 0.565703 H -1.804037 -0.530106 1.165679 Water-30water-NPT-pos-1_05807 FINAL SINGLE POINT ENERGY -76.375737981678 Magnitude (Debye) : 1.92920 O -1.343091 -1.339138 1.021007 H -0.523025 -1.088730 0.563997 H -1.767868 -0.505153 1.161492 Water-30water-NPT-pos-1_05808 FINAL SINGLE POINT ENERGY -76.375857377280 Magnitude (Debye) : 1.95309 O -1.342157 -1.335281 1.016523 H -0.526555 -1.096753 0.564526 H -1.735945 -0.472753 1.160759 Water-30water-NPT-pos-1_05809 FINAL SINGLE POINT ENERGY -76.375369588846 Magnitude (Debye) : 1.97284 O -1.341438 -1.331249 1.011462 H -0.527851 -1.107941 0.565191 H -1.706159 -0.438024 1.162742 Water-30water-NPT-pos-1_05810 FINAL SINGLE POINT ENERGY -76.374562905169 Magnitude (Debye) : 1.98678 O -1.341285 -1.326666 1.006031 H -0.523582 -1.121829 0.564061 H -1.676070 -0.407377 1.166360 Water-30water-NPT-pos-1_05811 FINAL SINGLE POINT ENERGY -76.374178064859 Magnitude (Debye) : 1.99375 O -1.341853 -1.321245 1.000360 H -0.512534 -1.138387 0.560412 H -1.644191 -0.385520 1.170702 Water-30water-NPT-pos-1_05812 FINAL SINGLE POINT ENERGY -76.374398899815 Magnitude (Debye) : 1.99343 O -1.343028 -1.314864 0.994452 H -0.496448 -1.158152 0.555161 H -1.610266 -0.374150 1.175261 Water-30water-NPT-pos-1_05813 FINAL SINGLE POINT ENERGY -76.374818193282 Magnitude (Debye) : 1.98630 O -1.344508 -1.307598 0.988210 H -0.479114 -1.181837 0.550304 H -1.575042 -0.371764 1.180004 Water-30water-NPT-pos-1_05814 FINAL SINGLE POINT ENERGY -76.375024504424 Magnitude (Debye) : 1.97366 O -1.345940 -1.299721 0.981493 H -0.464549 -1.209825 0.547888 H -1.539833 -0.374030 1.185390 Water-30water-NPT-pos-1_05815 FINAL SINGLE POINT ENERGY -76.375072819021 Magnitude (Debye) : 1.95736 O -1.347052 -1.291644 0.974167 H -0.455546 -1.241925 0.549245 H -1.505935 -0.374942 1.192230 Water-30water-NPT-pos-1_05816 FINAL SINGLE POINT ENERGY -76.375341039580 Magnitude (Debye) : 1.93947 O -1.347743 -1.283752 0.966167 H -0.452995 -1.277408 0.554683 H -1.473948 -0.369250 1.201236 Water-30water-NPT-pos-1_05817 FINAL SINGLE POINT ENERGY -76.375763110471 Magnitude (Debye) : 1.92186 O -1.348109 -1.276217 0.957537 H -0.455767 -1.315230 0.563528 H -1.443428 -0.355372 1.212316 Water-30water-NPT-pos-1_05818 FINAL SINGLE POINT ENERGY -76.375722039980 Magnitude (Debye) : 1.90601 O -1.348395 -1.268917 0.948446 H -0.461089 -1.354354 0.574419 H -1.413206 -0.336269 1.224189 Water-30water-NPT-pos-1_05819 FINAL SINGLE POINT ENERGY -76.375021421574 Magnitude (Debye) : 1.89301 O -1.348888 -1.261564 0.939133 H -0.465556 -1.394023 0.585871 H -1.382090 -0.317315 1.234827 Water-30water-NPT-pos-1_05820 FINAL SINGLE POINT ENERGY -76.374214280736 Magnitude (Debye) : 1.88368 O -1.349784 -1.253889 0.929807 H -0.466731 -1.433738 0.596966 H -1.349323 -0.303431 1.242283 Water-30water-NPT-pos-1_05821 FINAL SINGLE POINT ENERGY -76.373848798125 Magnitude (Debye) : 1.87868 O -1.351094 -1.245769 0.920577 H -0.464521 -1.472899 0.607785 H -1.314693 -0.297456 1.245301 Water-30water-NPT-pos-1_05822 FINAL SINGLE POINT ENERGY -76.373970099620 Magnitude (Debye) : 1.87865 O -1.352649 -1.237273 0.911448 H -0.461194 -1.510473 0.619180 H -1.278383 -0.299737 1.243557 Water-30water-NPT-pos-1_05823 FINAL SINGLE POINT ENERGY -76.374317002831 Magnitude (Debye) : 1.88385 O -1.354203 -1.228639 0.902349 H -0.460051 -1.545085 0.632092 H -1.240742 -0.308290 1.237644 Water-30water-NPT-pos-1_05824 FINAL SINGLE POINT ENERGY -76.374691590481 Magnitude (Debye) : 1.89387 O -1.355542 -1.220204 0.893175 H -0.463862 -1.575468 0.646953 H -1.202058 -0.319346 1.228893 Water-30water-NPT-pos-1_05825 FINAL SINGLE POINT ENERGY -76.375086626198 Magnitude (Debye) : 1.90767 O -1.356560 -1.212301 0.883836 H -0.473910 -1.600968 0.663474 H -1.162450 -0.328462 1.218951 Water-30water-NPT-pos-1_05826 FINAL SINGLE POINT ENERGY -76.375515081335 Magnitude (Debye) : 1.92390 O -1.357273 -1.205122 0.874296 H -0.489663 -1.621889 0.680724 H -1.122047 -0.332311 1.209075 Water-30water-NPT-pos-1_05827 FINAL SINGLE POINT ENERGY -76.375715029583 Magnitude (Debye) : 1.94103 O -1.357777 -1.198617 0.864618 H -0.508869 -1.639589 0.697362 H -1.081541 -0.330296 1.199481 Water-30water-NPT-pos-1_05828 FINAL SINGLE POINT ENERGY -76.375390839464 Magnitude (Debye) : 1.95725 O -1.358186 -1.192500 0.854945 H -0.528162 -1.656265 0.711966 H -1.042512 -0.324662 1.189276 Water-30water-NPT-pos-1_05829 FINAL SINGLE POINT ENERGY -76.374754731633 Magnitude (Debye) : 1.97063 O -1.358570 -1.186400 0.845443 H -0.544331 -1.674227 0.723399 H -1.007126 -0.318986 1.177064 Water-30water-NPT-pos-1_05830 FINAL SINGLE POINT ENERGY -76.374342418351 Magnitude (Debye) : 1.97928 O -1.358886 -1.180044 0.836237 H -0.555944 -1.694786 0.731033 H -0.977432 -0.316375 1.161691 Water-30water-NPT-pos-1_05831 FINAL SINGLE POINT ENERGY -76.374388438935 Magnitude (Debye) : 1.98173 O -1.358969 -1.173376 0.827376 H -0.564145 -1.717464 0.734725 H -0.954704 -0.318383 1.142677 Water-30water-NPT-pos-1_05832 FINAL SINGLE POINT ENERGY -76.374718282861 Magnitude (Debye) : 1.97710 O -1.358601 -1.166558 0.818836 H -0.571876 -1.740216 0.734590 H -0.939051 -0.324593 1.120370 Water-30water-NPT-pos-1_05833 FINAL SINGLE POINT ENERGY -76.375068950795 Magnitude (Debye) : 1.96538 O -1.357633 -1.159910 0.810534 H -0.582227 -1.760450 0.730816 H -0.929280 -0.332602 1.095872 Water-30water-NPT-pos-1_05834 FINAL SINGLE POINT ENERGY -76.375347343703 Magnitude (Debye) : 1.94753 O -1.356059 -1.153805 0.802349 H -0.597089 -1.776120 0.723594 H -0.923105 -0.338485 1.070781 Water-30water-NPT-pos-1_05835 FINAL SINGLE POINT ENERGY -76.375669245585 Magnitude (Debye) : 1.92541 O -1.354022 -1.148543 0.794171 H -0.616485 -1.786473 0.713133 H -0.917899 -0.338142 1.046672 Water-30water-NPT-pos-1_05836 FINAL SINGLE POINT ENERGY -76.376000877038 Magnitude (Debye) : 1.90143 O -1.351740 -1.144195 0.785941 H -0.638477 -1.792370 0.699634 H -0.911920 -0.329421 1.024452 Water-30water-NPT-pos-1_05837 FINAL SINGLE POINT ENERGY -76.375952868790 Magnitude (Debye) : 1.87806 O -1.349426 -1.140525 0.777686 H -0.659614 -1.796119 0.683213 H -0.905213 -0.313646 1.004010 Water-30water-NPT-pos-1_05838 FINAL SINGLE POINT ENERGY -76.375370851115 Magnitude (Debye) : 1.85707 O -1.347226 -1.137087 0.769493 H -0.676075 -1.800541 0.663870 H -0.899306 -0.295038 0.984550 Water-30water-NPT-pos-1_05839 FINAL SINGLE POINT ENERGY -76.374664052087 Magnitude (Debye) : 1.83907 O -1.345187 -1.133465 0.761455 H -0.685355 -1.807329 0.641612 H -0.896038 -0.278560 0.965240 Water-30water-NPT-pos-1_05840 FINAL SINGLE POINT ENERGY -76.374241473704 Magnitude (Debye) : 1.82398 O -1.343238 -1.129483 0.753624 H -0.687489 -1.815690 0.616680 H -0.896518 -0.267921 0.945638 Water-30water-NPT-pos-1_05841 FINAL SINGLE POINT ENERGY -76.374099670520 Magnitude (Debye) : 1.81184 O -1.341231 -1.125254 0.745988 H -0.684742 -1.822565 0.589669 H -0.900636 -0.264499 0.925787 Water-30water-NPT-pos-1_05842 FINAL SINGLE POINT ENERGY -76.374085727641 Magnitude (Debye) : 1.80312 O -1.339046 -1.121095 0.738478 H -0.680118 -1.824259 0.561416 H -0.907034 -0.267033 0.906169 Water-30water-NPT-pos-1_05843 FINAL SINGLE POINT ENERGY -76.374148868424 Magnitude (Debye) : 1.79864 O -1.336663 -1.117405 0.731000 H -0.675953 -1.818124 0.532760 H -0.913400 -0.271915 0.887600 Water-30water-NPT-pos-1_05844 FINAL SINGLE POINT ENERGY -76.374415983600 Magnitude (Debye) : 1.79941 O -1.334173 -1.114525 0.723472 H -0.673185 -1.803483 0.504257 H -0.917166 -0.274400 0.871012 Water-30water-NPT-pos-1_05845 FINAL SINGLE POINT ENERGY -76.374957295481 Magnitude (Debye) : 1.80671 O -1.331724 -1.112585 0.715860 H -0.671144 -1.781819 0.475968 H -0.916658 -0.270898 0.857106 Water-30water-NPT-pos-1_05846 FINAL SINGLE POINT ENERGY -76.375447665596 Magnitude (Debye) : 1.82128 O -1.329437 -1.111389 0.708210 H -0.667801 -1.756326 0.447370 H -0.912111 -0.261165 0.846055 Water-30water-NPT-pos-1_05847 FINAL SINGLE POINT ENERGY -76.375529586849 Magnitude (Debye) : 1.84221 O -1.327360 -1.110492 0.700629 H -0.660605 -1.730747 0.417529 H -0.905589 -0.248389 0.837537 Water-30water-NPT-pos-1_05848 FINAL SINGLE POINT ENERGY -76.375367297819 Magnitude (Debye) : 1.86660 O -1.325434 -1.109437 0.693232 H -0.647985 -1.707734 0.385697 H -0.899870 -0.237117 0.831064 Water-30water-NPT-pos-1_05849 FINAL SINGLE POINT ENERGY -76.375253715399 Magnitude (Debye) : 1.89054 O -1.323482 -1.107974 0.686070 H -0.630684 -1.687656 0.352050 H -0.897249 -0.230941 0.826265 Water-30water-NPT-pos-1_05850 FINAL SINGLE POINT ENERGY -76.375218677495 Magnitude (Debye) : 1.91046 O -1.321246 -1.106122 0.679100 H -0.611732 -1.668898 0.317899 H -0.898859 -0.231217 0.823010 Water-30water-NPT-pos-1_05851 FINAL SINGLE POINT ENERGY -76.375188062971 Magnitude (Debye) : 1.92390 O -1.318484 -1.104094 0.672216 H -0.595030 -1.649269 0.285174 H -0.904504 -0.236688 0.821461 Water-30water-NPT-pos-1_05852 FINAL SINGLE POINT ENERGY -76.375180706071 Magnitude (Debye) : 1.92981 O -1.315073 -1.102202 0.665290 H -0.583746 -1.627286 0.255615 H -0.912841 -0.243809 0.822118 Water-30water-NPT-pos-1_05853 FINAL SINGLE POINT ENERGY -76.375354997315 Magnitude (Debye) : 1.92864 O -1.311038 -1.100740 0.658226 H -0.579298 -1.602761 0.230138 H -0.921971 -0.247905 0.825763 Water-30water-NPT-pos-1_05854 FINAL SINGLE POINT ENERGY -76.375777057452 Magnitude (Debye) : 1.92206 O -1.306520 -1.099848 0.651006 H -0.580924 -1.576861 0.208488 H -0.930424 -0.245311 0.833176 Water-30water-NPT-pos-1_05855 FINAL SINGLE POINT ENERGY -76.376091630864 Magnitude (Debye) : 1.91224 O -1.301708 -1.099394 0.643723 H -0.585772 -1.551811 0.189155 H -0.938064 -0.235551 0.844646 Water-30water-NPT-pos-1_05856 FINAL SINGLE POINT ENERGY -76.375889516991 Magnitude (Debye) : 1.90074 O -1.296791 -1.098996 0.636581 H -0.589705 -1.530210 0.169779 H -0.946084 -0.221714 0.859648 Water-30water-NPT-pos-1_05857 FINAL SINGLE POINT ENERGY -76.375365780802 Magnitude (Debye) : 1.88768 O -1.291906 -1.098214 0.629816 H -0.589075 -1.513866 0.148240 H -0.956078 -0.208643 0.876984 Water-30water-NPT-pos-1_05858 FINAL SINGLE POINT ENERGY -76.374946165129 Magnitude (Debye) : 1.87204 O -1.287065 -1.096765 0.623573 H -0.582759 -1.502675 0.124086 H -0.969068 -0.200605 0.895205 Water-30water-NPT-pos-1_05859 FINAL SINGLE POINT ENERGY -76.374659800257 Magnitude (Debye) : 1.85273 O -1.282141 -1.094620 0.617841 H -0.572712 -1.494553 0.099093 H -0.985061 -0.199840 0.913048 Water-30water-NPT-pos-1_05860 FINAL SINGLE POINT ENERGY -76.374376817827 Magnitude (Debye) : 1.82963 O -1.276963 -1.091966 0.612482 H -0.562502 -1.486525 0.076363 H -1.003088 -0.206061 0.929794 Water-30water-NPT-pos-1_05861 FINAL SINGLE POINT ENERGY -76.374115271700 Magnitude (Debye) : 1.80386 O -1.271426 -1.089109 0.607316 H -0.555253 -1.476037 0.058799 H -1.021484 -0.216628 0.945535 Water-30water-NPT-pos-1_05862 FINAL SINGLE POINT ENERGY -76.373980903515 Magnitude (Debye) : 1.77767 O -1.265560 -1.086377 0.602192 H -0.552320 -1.461754 0.047975 H -1.038350 -0.227398 0.961198 Water-30water-NPT-pos-1_05863 FINAL SINGLE POINT ENERGY -76.373969856704 Magnitude (Debye) : 1.75436 O -1.259522 -1.083994 0.597059 H -0.552764 -1.443801 0.043591 H -1.052116 -0.234416 0.978069 Water-30water-NPT-pos-1_05864 FINAL SINGLE POINT ENERGY -76.373823519886 Magnitude (Debye) : 1.73788 O -1.253565 -1.081961 0.592019 H -0.553400 -1.423596 0.043442 H -1.062021 -0.235919 0.996873 Water-30water-NPT-pos-1_05865 FINAL SINGLE POINT ENERGY -76.373371665435 Magnitude (Debye) : 1.73132 O -1.247977 -1.080041 0.587331 H -0.549659 -1.403242 0.044108 H -1.068183 -0.233240 1.017062 Water-30water-NPT-pos-1_05866 FINAL SINGLE POINT ENERGY -76.372961832682 Magnitude (Debye) : 1.73522 O -1.242978 -1.077901 0.583296 H -0.537656 -1.384406 0.042650 H -1.071230 -0.229767 1.036966 Water-30water-NPT-pos-1_05867 FINAL SINGLE POINT ENERGY -76.372931337746 Magnitude (Debye) : 1.74750 O -1.238585 -1.075304 0.580078 H -0.516728 -1.367246 0.038612 H -1.071841 -0.228965 1.054607 Water-30water-NPT-pos-1_05868 FINAL SINGLE POINT ENERGY -76.373126280699 Magnitude (Debye) : 1.76520 O -1.234576 -1.072204 0.577624 H -0.490132 -1.350413 0.034450 H -1.070487 -0.232919 1.068533 Water-30water-NPT-pos-1_05869 FINAL SINGLE POINT ENERGY -76.373437923308 Magnitude (Debye) : 1.78563 O -1.230618 -1.068702 0.575729 H -0.463090 -1.332175 0.033877 H -1.067387 -0.241767 1.078340 Water-30water-NPT-pos-1_05870 FINAL SINGLE POINT ENERGY -76.374006288820 Magnitude (Debye) : 1.80685 O -1.226422 -1.064975 0.574153 H -0.440190 -1.311504 0.039837 H -1.062555 -0.253771 1.084871 Water-30water-NPT-pos-1_05871 FINAL SINGLE POINT ENERGY -76.374841004312 Magnitude (Debye) : 1.82794 O -1.221849 -1.061217 0.572703 H -0.423749 -1.288492 0.053367 H -1.055902 -0.265857 1.090073 Water-30water-NPT-pos-1_05872 FINAL SINGLE POINT ENERGY -76.375641738282 Magnitude (Debye) : 1.84924 O -1.216938 -1.057567 0.571286 H -0.413167 -1.264281 0.073325 H -1.047424 -0.274718 1.096378 Water-30water-NPT-pos-1_05873 FINAL SINGLE POINT ENERGY -76.376009496579 Magnitude (Debye) : 1.87197 O -1.211885 -1.054036 0.569954 H -0.405016 -1.240751 0.096707 H -1.037478 -0.278289 1.105639 Water-30water-NPT-pos-1_05874 FINAL SINGLE POINT ENERGY -76.375867405423 Magnitude (Debye) : 1.89698 O -1.206957 -1.050476 0.568906 H -0.394191 -1.219960 0.119675 H -1.026980 -0.276785 1.118204 Water-30water-NPT-pos-1_05875 FINAL SINGLE POINT ENERGY -76.375571568634 Magnitude (Debye) : 1.92325 O -1.202339 -1.046652 0.568384 H -0.376538 -1.203401 0.139303 H -1.017299 -0.272447 1.132841 Water-30water-NPT-pos-1_05876 FINAL SINGLE POINT ENERGY -76.375309361393 Magnitude (Debye) : 1.94770 O -1.197969 -1.042356 0.568532 H -0.351796 -1.191467 0.155114 H -1.009876 -0.268247 1.147524 Water-30water-NPT-pos-1_05877 FINAL SINGLE POINT ENERGY -76.374933497645 Magnitude (Debye) : 1.96638 O -1.193531 -1.037479 0.569345 H -0.324040 -1.183585 0.168937 H -1.005827 -0.266572 1.160421 Water-30water-NPT-pos-1_05878 FINAL SINGLE POINT ENERGY -76.374587174056 Magnitude (Debye) : 1.97601 O -1.188626 -1.032022 0.570714 H -0.299115 -1.178813 0.183356 H -1.005721 -0.268483 1.170560 Water-30water-NPT-pos-1_05879 FINAL SINGLE POINT ENERGY -76.374653139212 Magnitude (Debye) : 1.97500 O -1.182959 -1.026073 0.572496 H -0.281641 -1.176344 0.200279 H -1.009539 -0.273495 1.178149 Water-30water-NPT-pos-1_05880 FINAL SINGLE POINT ENERGY -76.375191870960 Magnitude (Debye) : 1.96372 O -1.176447 -1.019786 0.574552 H -0.273363 -1.175760 0.220354 H -1.016776 -0.279743 1.184570 Water-30water-NPT-pos-1_05881 FINAL SINGLE POINT ENERGY -76.375810846474 Magnitude (Debye) : 1.94452 O -1.169232 -1.013336 0.576765 H -0.272697 -1.177111 0.242962 H -1.026662 -0.284593 1.191972 Water-30water-NPT-pos-1_05882 FINAL SINGLE POINT ENERGY -76.376067555358 Magnitude (Debye) : 1.92135 O -1.161647 -1.006854 0.579090 H -0.275087 -1.180886 0.266541 H -1.038446 -0.285710 1.202363 Water-30water-NPT-pos-1_05883 FINAL SINGLE POINT ENERGY -76.375936949249 Magnitude (Debye) : 1.89852 O -1.154110 -1.000357 0.581573 H -0.274452 -1.187817 0.289268 H -1.051586 -0.282252 1.216493 Water-30water-NPT-pos-1_05884 FINAL SINGLE POINT ENERGY -76.375700446788 Magnitude (Debye) : 1.87887 O -1.146956 -0.993756 0.584330 H -0.266037 -1.198373 0.310128 H -1.065699 -0.275354 1.233290 Water-30water-NPT-pos-1_05885 FINAL SINGLE POINT ENERGY -76.375339970832 Magnitude (Debye) : 1.86272 O -1.140257 -0.986939 0.587465 H -0.249346 -1.212098 0.329732 H -1.080330 -0.267485 1.250349 Water-30water-NPT-pos-1_05886 FINAL SINGLE POINT ENERGY -76.374625204584 Magnitude (Debye) : 1.84871 O -1.133817 -0.979859 0.591007 H -0.228400 -1.227427 0.350054 H -1.094813 -0.261226 1.265076 Water-30water-NPT-pos-1_05887 FINAL SINGLE POINT ENERGY -76.373796904728 Magnitude (Debye) : 1.83553 O -1.127327 -0.972558 0.594917 H -0.209026 -1.242263 0.373323 H -1.108322 -0.258278 1.275727 Water-30water-NPT-pos-1_05888 FINAL SINGLE POINT ENERGY -76.373437056010 Magnitude (Debye) : 1.82282 O -1.120542 -0.965151 0.599104 H -0.195898 -1.254782 0.401079 H -1.120058 -0.258989 1.281949 Water-30water-NPT-pos-1_05889 FINAL SINGLE POINT ENERGY -76.373778439742 Magnitude (Debye) : 1.81145 O -1.113364 -0.957792 0.603436 H -0.191017 -1.263960 0.433829 H -1.129440 -0.262303 1.284904 Water-30water-NPT-pos-1_05890 FINAL SINGLE POINT ENERGY -76.374488086860 Magnitude (Debye) : 1.80344 O -1.105866 -0.950634 0.607757 H -0.193359 -1.269823 0.471139 H -1.136231 -0.266077 1.286951 Water-30water-NPT-pos-1_05891 FINAL SINGLE POINT ENERGY -76.375048609888 Magnitude (Debye) : 1.80175 O -1.098266 -0.943778 0.611917 H -0.199234 -1.273463 0.511972 H -1.140553 -0.267833 1.290828 Water-30water-NPT-pos-1_05892 FINAL SINGLE POINT ENERGY -76.375304311570 Magnitude (Debye) : 1.80926 O -1.090867 -0.937219 0.615827 H -0.203459 -1.276767 0.555173 H -1.142775 -0.265854 1.298454 Water-30water-NPT-pos-1_05893 FINAL SINGLE POINT ENERGY -76.375455959206 Magnitude (Debye) : 1.82698 O -1.083928 -0.930846 0.619493 H -0.201662 -1.281588 0.599939 H -1.143300 -0.260047 1.309950 Water-30water-NPT-pos-1_05894 FINAL SINGLE POINT ENERGY -76.375514003082 Magnitude (Debye) : 1.85289 O -1.077504 -0.924521 0.623018 H -0.192936 -1.288624 0.645876 H -1.142414 -0.251905 1.323592 Water-30water-NPT-pos-1_05895 FINAL SINGLE POINT ENERGY -76.375205967024 Magnitude (Debye) : 1.88262 O -1.071397 -0.918172 0.626569 H -0.180550 -1.296914 0.692536 H -1.140289 -0.243626 1.336731 Water-30water-NPT-pos-1_05896 FINAL SINGLE POINT ENERGY -76.374622191707 Magnitude (Debye) : 1.91130 O -1.065271 -0.911809 0.630331 H -0.169909 -1.304506 0.738959 H -1.137102 -0.237077 1.346930 Water-30water-NPT-pos-1_05897 FINAL SINGLE POINT ENERGY -76.374292827502 Magnitude (Debye) : 1.93507 O -1.058814 -0.905500 0.634449 H -0.165764 -1.309542 0.783725 H -1.133160 -0.233130 1.352769 Water-30water-NPT-pos-1_05898 FINAL SINGLE POINT ENERGY -76.374576471095 Magnitude (Debye) : 1.95174 O -1.051846 -0.899335 0.638979 H -0.170493 -1.311066 0.825381 H -1.128979 -0.231392 1.354207 Water-30water-NPT-pos-1_05899 FINAL SINGLE POINT ENERGY -76.375236690433 Magnitude (Debye) : 1.96093 O -1.044357 -0.893398 0.643870 H -0.183508 -1.309411 0.862921 H -1.125272 -0.230289 1.352529 Water-30water-NPT-pos-1_05900 FINAL SINGLE POINT ENERGY -76.375687944332 Magnitude (Debye) : 1.96403 O -1.036510 -0.887731 0.648967 H -0.201399 -1.306263 0.896158 H -1.122868 -0.227500 1.349849 Water-30water-NPT-pos-1_05901 FINAL SINGLE POINT ENERGY -76.375667170781 Magnitude (Debye) : 1.96366 O -1.028598 -0.882305 0.654064 H -0.218830 -1.304355 0.925874 H -1.122522 -0.220779 1.348188 Water-30water-NPT-pos-1_05902 FINAL SINGLE POINT ENERGY -76.375525033690 Magnitude (Debye) : 1.96230 O -1.020932 -0.877014 0.658996 H -0.230563 -1.306494 0.953451 H -1.124654 -0.208955 1.348445 Water-30water-NPT-pos-1_05903 FINAL SINGLE POINT ENERGY -76.375551743111 Magnitude (Debye) : 1.96054 O -1.013684 -0.871741 0.663732 H -0.234190 -1.314023 0.979892 H -1.129124 -0.192532 1.349878 Water-30water-NPT-pos-1_05904 FINAL SINGLE POINT ENERGY -76.375442271119 Magnitude (Debye) : 1.95674 O -1.006801 -0.866436 0.668402 H -0.231510 -1.325839 1.004934 H -1.135203 -0.173437 1.350546 Water-30water-NPT-pos-1_05905 FINAL SINGLE POINT ENERGY -76.374956248946 Magnitude (Debye) : 1.94827 O -1.000072 -0.861138 0.673221 H -0.227097 -1.338969 1.027185 H -1.141778 -0.154125 1.348329 Water-30water-NPT-pos-1_05906 FINAL SINGLE POINT ENERGY -76.374475319170 Magnitude (Debye) : 1.93329 O -0.993280 -0.855936 0.678361 H -0.225548 -1.350140 1.045068 H -1.147670 -0.136632 1.341843 Water-30water-NPT-pos-1_05907 FINAL SINGLE POINT ENERGY -76.374499493938 Magnitude (Debye) : 1.91160 O -0.986313 -0.850919 0.683877 H -0.229519 -1.357092 1.057709 H -1.151919 -0.121989 1.330914 Water-30water-NPT-pos-1_05908 FINAL SINGLE POINT ENERGY -76.375001979892 Magnitude (Debye) : 1.88474 O -0.979195 -0.846154 0.689667 H -0.239001 -1.359273 1.065427 H -1.153971 -0.110027 1.316593 Water-30water-NPT-pos-1_05909 FINAL SINGLE POINT ENERGY -76.375431551985 Magnitude (Debye) : 1.85586 O -0.972084 -0.841655 0.695499 H -0.251415 -1.357969 1.069835 H -1.153721 -0.099515 1.300855 Water-30water-NPT-pos-1_05910 FINAL SINGLE POINT ENERGY -76.375387862544 Magnitude (Debye) : 1.82929 O -0.965234 -0.837383 0.701058 H -0.262416 -1.355902 1.073512 H -1.151385 -0.088637 1.286030 Water-30water-NPT-pos-1_05911 FINAL SINGLE POINT ENERGY -76.375099867016 Magnitude (Debye) : 1.80934 O -0.958900 -0.833266 0.706053 H -0.267644 -1.356027 1.079120 H -1.147221 -0.075765 1.274078 Water-30water-NPT-pos-1_05912 FINAL SINGLE POINT ENERGY -76.374913206080 Magnitude (Debye) : 1.79856 O -0.953212 -0.829264 0.710334 H -0.265056 -1.359729 1.088115 H -1.141203 -0.060275 1.265967 Water-30water-NPT-pos-1_05913 FINAL SINGLE POINT ENERGY -76.374633231178 Magnitude (Debye) : 1.79684 O -0.948104 -0.825425 0.713946 H -0.256186 -1.365715 1.099959 H -1.132878 -0.042903 1.261478 Water-30water-NPT-pos-1_05914 FINAL SINGLE POINT ENERGY -76.374029312725 Magnitude (Debye) : 1.80206 O -0.943370 -0.821852 0.717086 H -0.245026 -1.370771 1.112614 H -1.121512 -0.025403 1.259525 Water-30water-NPT-pos-1_05915 FINAL SINGLE POINT ENERGY -76.373435789200 Magnitude (Debye) : 1.81160 O -0.938794 -0.818637 0.719980 H -0.235697 -1.371593 1.123764 H -1.106402 -0.009750 1.258735 Water-30water-NPT-pos-1_05916 FINAL SINGLE POINT ENERGY -76.373391437226 Magnitude (Debye) : 1.82353 O -0.934239 -0.815814 0.722795 H -0.230709 -1.366221 1.131794 H -1.087181 0.002603 1.257980 Water-30water-NPT-pos-1_05917 FINAL SINGLE POINT ENERGY -76.373986501878 Magnitude (Debye) : 1.83694 O -0.929685 -0.813348 0.725593 H -0.230259 -1.354656 1.136256 H -1.063979 0.011133 1.256656 Water-30water-NPT-pos-1_05918 FINAL SINGLE POINT ENERGY -76.374759969363 Magnitude (Debye) : 1.85191 O -0.925238 -0.811137 0.728325 H -0.232217 -1.338883 1.137957 H -1.037416 0.016324 1.254739 Water-30water-NPT-pos-1_05919 FINAL SINGLE POINT ENERGY -76.375240849539 Magnitude (Debye) : 1.86929 O -0.921093 -0.809036 0.730857 H -0.232741 -1.322339 1.138669 H -1.008479 0.019469 1.252639 Water-30water-NPT-pos-1_05920 FINAL SINGLE POINT ENERGY -76.375456894633 Magnitude (Debye) : 1.89004 O -0.917454 -0.806912 0.733039 H -0.227821 -1.308633 1.140280 H -0.978290 0.022246 1.250915 Water-30water-NPT-pos-1_05921 FINAL SINGLE POINT ENERGY -76.375631616033 Magnitude (Debye) : 1.91414 O -0.914402 -0.804721 0.734810 H -0.215503 -1.299812 1.143510 H -0.947901 0.026156 1.249931 Water-30water-NPT-pos-1_05922 FINAL SINGLE POINT ENERGY -76.375589346802 Magnitude (Debye) : 1.93971 O -0.911812 -0.802539 0.736253 H -0.197272 -1.295378 1.147154 H -0.918184 0.031965 1.249573 Water-30water-NPT-pos-1_05923 FINAL SINGLE POINT ENERGY -76.375117805250 Magnitude (Debye) : 1.96332 O -0.909408 -0.800503 0.737575 H -0.177173 -1.293003 1.148673 H -0.889858 0.039450 1.249182 Water-30water-NPT-pos-1_05924 FINAL SINGLE POINT ENERGY -76.374476991451 Magnitude (Debye) : 1.98137 O -0.906897 -0.798714 0.739001 H -0.159566 -1.290143 1.145532 H -0.863563 0.047615 1.247751 Water-30water-NPT-pos-1_05925 FINAL SINGLE POINT ENERGY -76.374150793965 Magnitude (Debye) : 1.99126 O -0.904077 -0.797195 0.740690 H -0.147277 -1.285271 1.136218 H -0.839917 0.055217 1.244304 Water-30water-NPT-pos-1_05926 FINAL SINGLE POINT ENERGY -76.374301647387 Magnitude (Debye) : 1.99204 O -0.900898 -0.795889 0.742684 H -0.140733 -1.278387 1.120624 H -0.819495 0.061306 1.238276 Water-30water-NPT-pos-1_05927 FINAL SINGLE POINT ENERGY -76.374662611814 Magnitude (Debye) : 1.98444 O -0.897472 -0.794676 0.744911 H -0.137846 -1.271040 1.099977 H -0.802746 0.065557 1.229712 Water-30water-NPT-pos-1_05928 FINAL SINGLE POINT ENERGY -76.374954690077 Magnitude (Debye) : 1.97065 O -0.894038 -0.793410 0.747205 H -0.134669 -1.265842 1.076369 H -0.789897 0.068325 1.219246 Water-30water-NPT-pos-1_05929 FINAL SINGLE POINT ENERGY -76.375248893238 Magnitude (Debye) : 1.95352 O -0.890859 -0.791983 0.749386 H -0.127083 -1.265346 1.051854 H -0.780887 0.070473 1.207898 Water-30water-NPT-pos-1_05930 FINAL SINGLE POINT ENERGY -76.375629951371 Magnitude (Debye) : 1.93544 O -0.888073 -0.790401 0.751327 H -0.113184 -1.270499 1.027445 H -0.775339 0.073064 1.196818 Water-30water-NPT-pos-1_05931 FINAL SINGLE POINT ENERGY -76.375772704619 Magnitude (Debye) : 1.91743 O -0.885604 -0.788816 0.752994 H -0.094657 -1.279806 1.002832 H -0.772625 0.076963 1.187027 Water-30water-NPT-pos-1_05932 FINAL SINGLE POINT ENERGY -76.375408080093 Magnitude (Debye) : 1.89923 O -0.883219 -0.787463 0.754414 H -0.075757 -1.290029 0.977120 H -0.772004 0.082454 1.179204 Water-30water-NPT-pos-1_05933 FINAL SINGLE POINT ENERGY -76.374796131869 Magnitude (Debye) : 1.88008 O -0.880679 -0.786540 0.755624 H -0.060888 -1.297766 0.949721 H -0.772758 0.089037 1.173597 Water-30water-NPT-pos-1_05934 FINAL SINGLE POINT ENERGY -76.374379273362 Magnitude (Debye) : 1.85969 O -0.877844 -0.786133 0.756644 H -0.052703 -1.300724 0.920745 H -0.774281 0.095527 1.170087 Water-30water-NPT-pos-1_05935 FINAL SINGLE POINT ENERGY -76.374310325958 Magnitude (Debye) : 1.83876 O -0.874730 -0.786188 0.757462 H -0.051281 -1.298316 0.890935 H -0.776091 0.100430 1.168384 Water-30water-NPT-pos-1_05936 FINAL SINGLE POINT ENERGY -76.374360978936 Magnitude (Debye) : 1.81898 O -0.871511 -0.786549 0.758043 H -0.054094 -1.291716 0.861390 H -0.777814 0.102446 1.168251 Water-30water-NPT-pos-1_05937 FINAL SINGLE POINT ENERGY -76.374308621189 Magnitude (Debye) : 1.80264 O -0.868476 -0.787002 0.758338 H -0.056712 -1.283413 0.833217 H -0.779137 0.100863 1.169639 Water-30water-NPT-pos-1_05938 FINAL SINGLE POINT ENERGY -76.374279151948 Magnitude (Debye) : 1.79201 O -0.865928 -0.787368 0.758304 H -0.054496 -1.276110 0.807185 H -0.779776 0.095765 1.172709 Water-30water-NPT-pos-1_05939 FINAL SINGLE POINT ENERGY -76.374442083454 Magnitude (Debye) : 1.78860 O -0.864030 -0.787596 0.757912 H -0.045003 -1.271205 0.783571 H -0.779456 0.088003 1.177795 Water-30water-NPT-pos-1_05940 FINAL SINGLE POINT ENERGY -76.374592625328 Magnitude (Debye) : 1.79261 O -0.862709 -0.787811 0.757145 H -0.029508 -1.267913 0.762354 H -0.777922 0.078920 1.185308 Water-30water-NPT-pos-1_05941 FINAL SINGLE POINT ENERGY -76.374494909973 Magnitude (Debye) : 1.80276 O -0.861708 -0.788237 0.755995 H -0.012137 -1.263888 0.743505 H -0.774994 0.069846 1.195564 Water-30water-NPT-pos-1_05942 FINAL SINGLE POINT ENERGY -76.374340958233 Magnitude (Debye) : 1.81682 O -0.860737 -0.789077 0.754467 H 0.002511 -1.256701 0.727103 H -0.770649 0.061525 1.208557 Water-30water-NPT-pos-1_05943 FINAL SINGLE POINT ENERGY -76.374460646271 Magnitude (Debye) : 1.83265 O -0.859587 -0.790403 0.752600 H 0.011381 -1.244994 0.713214 H -0.765089 0.053770 1.223789 Water-30water-NPT-pos-1_05944 FINAL SINGLE POINT ENERGY -76.374883979726 Magnitude (Debye) : 1.84882 O -0.858194 -0.792137 0.750465 H 0.013949 -1.228932 0.701733 H -0.758746 0.045596 1.240309 Water-30water-NPT-pos-1_05945 FINAL SINGLE POINT ENERGY -76.375297810608 Magnitude (Debye) : 1.86476 O -0.856655 -0.794087 0.748162 H 0.012381 -1.210162 0.692297 H -0.752235 0.035769 1.256974 Water-30water-NPT-pos-1_05946 FINAL SINGLE POINT ENERGY -76.375478058344 Magnitude (Debye) : 1.88050 O -0.855188 -0.796020 0.745791 H 0.010874 -1.191312 0.684308 H -0.746259 0.023442 1.272798 Water-30water-NPT-pos-1_05947 FINAL SINGLE POINT ENERGY -76.375567650748 Magnitude (Debye) : 1.89629 O -0.854034 -0.797754 0.743438 H 0.013928 -1.175006 0.677066 H -0.741488 0.008578 1.287220 Water-30water-NPT-pos-1_05948 FINAL SINGLE POINT ENERGY -76.375766691334 Magnitude (Debye) : 1.91207 O -0.853303 -0.799237 0.741145 H 0.023824 -1.162661 0.670021 H -0.738441 -0.007977 1.300223 Water-30water-NPT-pos-1_05949 FINAL SINGLE POINT ENERGY -76.375878035835 Magnitude (Debye) : 1.92697 O -0.852878 -0.800573 0.738902 H 0.039044 -1.153908 0.662983 H -0.737424 -0.024751 1.312276 Water-30water-NPT-pos-1_05950 FINAL SINGLE POINT ENERGY -76.375680242577 Magnitude (Debye) : 1.93932 O -0.852468 -0.801953 0.736667 H 0.055190 -1.147142 0.656132 H -0.738546 -0.040148 1.324073 Water-30water-NPT-pos-1_05951 FINAL SINGLE POINT ENERGY -76.375360247081 Magnitude (Debye) : 1.94731 O -0.851769 -0.803550 0.734402 H 0.067466 -1.140621 0.649826 H -0.741813 -0.053025 1.336134 Water-30water-NPT-pos-1_05952 FINAL SINGLE POINT ENERGY -76.375265225298 Magnitude (Debye) : 1.94970 O -0.850587 -0.805438 0.732107 H 0.072780 -1.133278 0.644373 H -0.747211 -0.063104 1.348430 Water-30water-NPT-pos-1_05953 FINAL SINGLE POINT ENERGY -76.375445286904 Magnitude (Debye) : 1.94628 O -0.848896 -0.807572 0.729831 H 0.070760 -1.125046 0.639886 H -0.754743 -0.070975 1.360271 Water-30water-NPT-pos-1_05954 FINAL SINGLE POINT ENERGY -76.375628826778 Magnitude (Debye) : 1.93792 O -0.846851 -0.809815 0.727662 H 0.063885 -1.116830 0.636235 H -0.764387 -0.077710 1.370558 Water-30water-NPT-pos-1_05955 FINAL SINGLE POINT ENERGY -76.375616091953 Magnitude (Debye) : 1.92631 O -0.844748 -0.811994 0.725697 H 0.056760 -1.110190 0.633129 H -0.776023 -0.084333 1.378214 Water-30water-NPT-pos-1_05956 FINAL SINGLE POINT ENERGY -76.375585241345 Magnitude (Debye) : 1.91343 O -0.842911 -0.813967 0.724005 H 0.054278 -1.106673 0.630320 H -0.789371 -0.091407 1.382587 Water-30water-NPT-pos-1_05957 FINAL SINGLE POINT ENERGY -76.375739079134 Magnitude (Debye) : 1.90085 O -0.841525 -0.815695 0.722595 H 0.059028 -1.106944 0.627889 H -0.803956 -0.098844 1.383673 Water-30water-NPT-pos-1_05958 FINAL SINGLE POINT ENERGY -76.375851282129 Magnitude (Debye) : 1.88934 O -0.840537 -0.817263 0.721406 H 0.069672 -1.110308 0.626422 H -0.819143 -0.105932 1.382122 Water-30water-NPT-pos-1_05959 FINAL SINGLE POINT ENERGY -76.375654320468 Magnitude (Debye) : 1.87897 O -0.839705 -0.818844 0.720323 H 0.081874 -1.115066 0.626875 H -0.834244 -0.111588 1.379033 Water-30water-NPT-pos-1_05960 FINAL SINGLE POINT ENERGY -76.375301742118 Magnitude (Debye) : 1.86950 O -0.838759 -0.820616 0.719231 H 0.090842 -1.119392 0.630211 H -0.848621 -0.114775 1.375527 Water-30water-NPT-pos-1_05961 FINAL SINGLE POINT ENERGY -76.375166877519 Magnitude (Debye) : 1.86096 O -0.837527 -0.822685 0.718063 H 0.093482 -1.122056 0.637077 H -0.861762 -0.114999 1.372259 Water-30water-NPT-pos-1_05962 FINAL SINGLE POINT ENERGY -76.375325905908 Magnitude (Debye) : 1.85395 O -0.836004 -0.825042 0.716819 H 0.089442 -1.122771 0.647664 H -0.873297 -0.112585 1.369116 Water-30water-NPT-pos-1_05963 FINAL SINGLE POINT ENERGY -76.375497512567 Magnitude (Debye) : 1.84963 O -0.834350 -0.827572 0.715566 H 0.081211 -1.122239 0.661743 H -0.882996 -0.108553 1.365324 Water-30water-NPT-pos-1_05964 FINAL SINGLE POINT ENERGY -76.375489837013 Magnitude (Debye) : 1.84923 O -0.832843 -0.830097 0.714390 H 0.073337 -1.121892 0.678852 H -0.890766 -0.104139 1.359883 Water-30water-NPT-pos-1_05965 FINAL SINGLE POINT ENERGY -76.375478837684 Magnitude (Debye) : 1.85350 O -0.831764 -0.832457 0.713361 H 0.070492 -1.123257 0.698558 H -0.896671 -0.100262 1.352072 Water-30water-NPT-pos-1_05966 FINAL SINGLE POINT ENERGY -76.375664056285 Magnitude (Debye) : 1.86227 O -0.831227 -0.834586 0.712498 H 0.074831 -1.127082 0.720598 H -0.900913 -0.097163 1.341772 Water-30water-NPT-pos-1_05967 FINAL SINGLE POINT ENERGY -76.375805884623 Magnitude (Debye) : 1.87433 O -0.831093 -0.836545 0.711778 H 0.084507 -1.132848 0.744756 H -0.903804 -0.094332 1.329508 Water-30water-NPT-pos-1_05968 FINAL SINGLE POINT ENERGY -76.375653286996 Magnitude (Debye) : 1.88770 O -0.831038 -0.838489 0.711164 H 0.094818 -1.139124 0.770607 H -0.905715 -0.090739 1.316232 Water-30water-NPT-pos-1_05969 FINAL SINGLE POINT ENERGY -76.375385897089 Magnitude (Debye) : 1.90027 O -0.830733 -0.840581 0.710632 H 0.100821 -1.144405 0.797444 H -0.907032 -0.085298 1.302901 Water-30water-NPT-pos-1_05970 FINAL SINGLE POINT ENERGY -76.375364385546 Magnitude (Debye) : 1.91045 O -0.829971 -0.842917 0.710197 H 0.099423 -1.147797 0.824438 H -0.908104 -0.077423 1.290028 Water-30water-NPT-pos-1_05971 FINAL SINGLE POINT ENERGY -76.375624689096 Magnitude (Debye) : 1.91752 O -0.828725 -0.845476 0.709904 H 0.090309 -1.149334 0.850888 H -0.909218 -0.067372 1.277442 Water-30water-NPT-pos-1_05972 FINAL SINGLE POINT ENERGY -76.375860208189 Magnitude (Debye) : 1.92157 O -0.827149 -0.848127 0.709801 H 0.075980 -1.150020 0.876482 H -0.910610 -0.056166 1.264405 Water-30water-NPT-pos-1_05973 FINAL SINGLE POINT ENERGY -76.375839346190 Magnitude (Debye) : 1.92321 O -0.825527 -0.850672 0.709909 H 0.060959 -1.151575 0.901463 H -0.912489 -0.045127 1.249998 Water-30water-NPT-pos-1_05974 FINAL SINGLE POINT ENERGY -76.375744336597 Magnitude (Debye) : 1.92304 O -0.824154 -0.852926 0.710211 H 0.049945 -1.155810 0.926488 H -0.915042 -0.035324 1.233542 Water-30water-NPT-pos-1_05975 FINAL SINGLE POINT ENERGY -76.375823047232 Magnitude (Debye) : 1.92123 O -0.823184 -0.854803 0.710670 H 0.045323 -1.163701 0.952096 H -0.918394 -0.027202 1.214862 Water-30water-NPT-pos-1_05976 FINAL SINGLE POINT ENERGY -76.375914811372 Magnitude (Debye) : 1.91734 O -0.822543 -0.856353 0.711267 H 0.045743 -1.174770 0.978074 H -0.922571 -0.020466 1.194329 Water-30water-NPT-pos-1_05977 FINAL SINGLE POINT ENERGY -76.375749338159 Magnitude (Debye) : 1.91058 O -0.821984 -0.857746 0.712012 H 0.047114 -1.187331 1.003420 H -0.927479 -0.014249 1.172717 Water-30water-NPT-pos-1_05978 FINAL SINGLE POINT ENERGY -76.375439681315 Magnitude (Debye) : 1.90035 O -0.821246 -0.859180 0.712928 H 0.045022 -1.199361 1.026882 H -0.932917 -0.007510 1.150928 Water-30water-NPT-pos-1_05979 FINAL SINGLE POINT ENERGY -76.375311391547 Magnitude (Debye) : 1.88676 O -0.820175 -0.860806 0.714028 H 0.036710 -1.209314 1.047625 H -0.938594 0.000436 1.129687 Water-30water-NPT-pos-1_05980 FINAL SINGLE POINT ENERGY -76.375437574002 Magnitude (Debye) : 1.87083 O -0.818780 -0.862660 0.715294 H 0.021959 -1.216581 1.065653 H -0.944144 0.009505 1.109350 Water-30water-NPT-pos-1_05981 FINAL SINGLE POINT ENERGY -76.375555493070 Magnitude (Debye) : 1.85442 O -0.817223 -0.864658 0.716666 H 0.003072 -1.221606 1.081974 H -0.949174 0.018800 1.089929 Water-30water-NPT-pos-1_05982 FINAL SINGLE POINT ENERGY -76.375452582847 Magnitude (Debye) : 1.83979 O -0.815773 -0.866629 0.718035 H -0.015895 -1.225665 1.098413 H -0.953345 0.026998 1.071306 Water-30water-NPT-pos-1_05983 FINAL SINGLE POINT ENERGY -76.375272491129 Magnitude (Debye) : 1.82888 O -0.814695 -0.868402 0.719274 H -0.030778 -1.230206 1.116986 H -0.956432 0.032935 1.053466 Water-30water-NPT-pos-1_05984 FINAL SINGLE POINT ENERGY -76.375230020515 Magnitude (Debye) : 1.82281 O -0.814121 -0.869898 0.720295 H -0.039444 -1.235861 1.138844 H -0.958355 0.036095 1.036642 Water-30water-NPT-pos-1_05985 FINAL SINGLE POINT ENERGY -76.375200810147 Magnitude (Debye) : 1.82173 O -0.813975 -0.871188 0.721100 H -0.042975 -1.241807 1.163461 H -0.959162 0.036816 1.021321 Water-30water-NPT-pos-1_05986 FINAL SINGLE POINT ENERGY -76.374990918138 Magnitude (Debye) : 1.82497 O -0.814033 -0.872458 0.721778 H -0.044785 -1.246110 1.188819 H -0.958986 0.036154 1.008122 Water-30water-NPT-pos-1_05987 FINAL SINGLE POINT ENERGY -76.374763472240 Magnitude (Debye) : 1.83150 O -0.814047 -0.873918 0.722449 H -0.048568 -1.246734 1.212435 H -0.958005 0.035450 0.997617 Water-30water-NPT-pos-1_05988 FINAL SINGLE POINT ENERGY -76.374847704796 Magnitude (Debye) : 1.84044 O -0.813860 -0.875707 0.723212 H -0.056619 -1.242421 1.232433 H -0.956413 0.035723 0.990114 Water-30water-NPT-pos-1_05989 FINAL SINGLE POINT ENERGY -76.375281527840 Magnitude (Debye) : 1.85143 O -0.813453 -0.877834 0.724110 H -0.069083 -1.233117 1.248203 H -0.954408 0.037200 0.985537 Water-30water-NPT-pos-1_05990 FINAL SINGLE POINT ENERGY -76.375733353019 Magnitude (Debye) : 1.86459 O -0.812938 -0.880176 0.725115 H -0.083935 -1.220003 1.260636 H -0.952227 0.039242 0.983422 Water-30water-NPT-pos-1_05991 FINAL SINGLE POINT ENERGY -76.375908525636 Magnitude (Debye) : 1.88015 O -0.812520 -0.882519 0.726132 H -0.097594 -1.205134 1.271850 H -0.950188 0.040741 0.983056 Water-30water-NPT-pos-1_05992 FINAL SINGLE POINT ENERGY -76.375900195030 Magnitude (Debye) : 1.89791 O -0.812409 -0.884652 0.727049 H -0.106321 -1.190686 1.284249 H -0.948726 0.040719 0.983664 Water-30water-NPT-pos-1_05993 FINAL SINGLE POINT ENERGY -76.375933655270 Magnitude (Debye) : 1.91692 O -0.812703 -0.886461 0.727822 H -0.108104 -1.177997 1.299042 H -0.948374 0.038807 0.984582 Water-30water-NPT-pos-1_05994 FINAL SINGLE POINT ENERGY -76.375925080860 Magnitude (Debye) : 1.93538 O -0.813322 -0.887965 0.728540 H -0.103801 -1.167077 1.315196 H -0.949674 0.035395 0.985339 Water-30water-NPT-pos-1_05995 FINAL SINGLE POINT ENERGY -76.375693163682 Magnitude (Debye) : 1.95094 O -0.814055 -0.889285 0.729400 H -0.096457 -1.156986 1.329876 H -0.953097 0.031441 0.985652 Water-30water-NPT-pos-1_05996 FINAL SINGLE POINT ENERGY -76.375379725180 Magnitude (Debye) : 1.96146 O -0.814671 -0.890561 0.730616 H -0.089479 -1.146640 1.339960 H -0.958983 0.028058 0.985348 Water-30water-NPT-pos-1_05997 FINAL SINGLE POINT ENERGY -76.375290636409 Magnitude (Debye) : 1.96560 O -0.815023 -0.891886 0.732338 H -0.085084 -1.135412 1.343427 H -0.967522 0.026016 0.984263 Water-30water-NPT-pos-1_05998 FINAL SINGLE POINT ENERGY -76.375493598914 Magnitude (Debye) : 1.96320 O -0.815091 -0.893262 0.734614 H -0.083560 -1.123344 1.340052 H -0.978744 0.025400 0.982179 Water-30water-NPT-pos-1_05999 FINAL SINGLE POINT ENERGY -76.375751713514 Magnitude (Debye) : 1.95515 O -0.814986 -0.894612 0.737374 H -0.083202 -1.111060 1.331432 H -0.992513 0.025590 0.978831 Water-30water-NPT-pos-1_06000 FINAL SINGLE POINT ENERGY -76.375847935904 Magnitude (Debye) : 1.94311 O -0.814918 -0.895806 0.740464 H -0.080866 -1.099475 1.320424 H -1.008553 0.025577 0.974010 Water-30water-NPT-pos-1_06001 FINAL SINGLE POINT ENERGY -76.375865416588 Magnitude (Debye) : 1.92887 O -0.815110 -0.896733 0.743710 H -0.073267 -1.089311 1.309974 H -1.026485 0.024415 0.967674 Water-30water-NPT-pos-1_06002 FINAL SINGLE POINT ENERGY -76.375929254369 Magnitude (Debye) : 1.91373 O -0.815685 -0.897354 0.747010 H -0.058790 -1.080583 1.301678 H -1.045880 0.021594 0.960026 Water-30water-NPT-pos-1_06003 FINAL SINGLE POINT ENERGY -76.375867746402 Magnitude (Debye) : 1.89825 O -0.816589 -0.897728 0.750383 H -0.038657 -1.072420 1.295035 H -1.066291 0.017190 0.951502 Water-30water-NPT-pos-1_06004 FINAL SINGLE POINT ENERGY -76.375493048248 Magnitude (Debye) : 1.88249 O -0.817616 -0.897984 0.753938 H -0.016380 -1.063387 1.288080 H -1.087278 0.011747 0.942686 Water-30water-NPT-pos-1_06005 FINAL SINGLE POINT ENERGY -76.374960353208 Magnitude (Debye) : 1.86650 O -0.818524 -0.898261 0.757789 H 0.003972 -1.052061 1.278752 H -1.108406 0.005979 0.934173 Water-30water-NPT-pos-1_06006 FINAL SINGLE POINT ENERGY -76.374633138845 Magnitude (Debye) : 1.85081 O -0.819131 -0.898661 0.761996 H 0.019382 -1.037460 1.265940 H -1.129240 0.000424 0.926454 Water-30water-NPT-pos-1_06007 FINAL SINGLE POINT ENERGY -76.374683689584 Magnitude (Debye) : 1.83659 O -0.819380 -0.899223 0.766539 H 0.028757 -1.019195 1.249875 H -1.149327 -0.004771 0.919858 Water-30water-NPT-pos-1_06008 FINAL SINGLE POINT ENERGY -76.374946084893 Magnitude (Debye) : 1.82559 O -0.819351 -0.899920 0.771325 H 0.033164 -0.997412 1.232044 H -1.168225 -0.009858 0.914558 Water-30water-NPT-pos-1_06009 FINAL SINGLE POINT ENERGY -76.375153775135 Magnitude (Debye) : 1.81974 O -0.819239 -0.900685 0.776208 H 0.035496 -0.972581 1.214741 H -1.185568 -0.015265 0.910601 Water-30water-NPT-pos-1_06010 FINAL SINGLE POINT ENERGY -76.375263721497 Magnitude (Debye) : 1.82048 O -0.819274 -0.901452 0.781040 H 0.039374 -0.945232 1.200324 H -1.201156 -0.021311 0.907957 Water-30water-NPT-pos-1_06011 FINAL SINGLE POINT ENERGY -76.375400259561 Magnitude (Debye) : 1.82819 O -0.819603 -0.902186 0.785731 H 0.047302 -0.915744 1.190287 H -1.215016 -0.027989 0.906546 Water-30water-NPT-pos-1_06012 FINAL SINGLE POINT ENERGY -76.375521459278 Magnitude (Debye) : 1.84196 O -0.820191 -0.902890 0.790290 H 0.059065 -0.884369 1.184636 H -1.227407 -0.034930 0.906262 Water-30water-NPT-pos-1_06013 FINAL SINGLE POINT ENERGY -76.375453333310 Magnitude (Debye) : 1.85978 O -0.820821 -0.903579 0.794813 H 0.071728 -0.851495 1.182066 H -1.238742 -0.041581 0.906971 Water-30water-NPT-pos-1_06014 FINAL SINGLE POINT ENERGY -76.375237282683 Magnitude (Debye) : 1.87914 O -0.821212 -0.904248 0.799432 H 0.081250 -0.817842 1.180791 H -1.249471 -0.047497 0.908495 Water-30water-NPT-pos-1_06015 FINAL SINGLE POINT ENERGY -76.375147500063 Magnitude (Debye) : 1.89776 O -0.821143 -0.904854 0.804255 H 0.084366 -0.784408 1.179373 H -1.259978 -0.052583 0.910601 Water-30water-NPT-pos-1_06016 FINAL SINGLE POINT ENERGY -76.375353441619 Magnitude (Debye) : 1.91409 O -0.820528 -0.905328 0.809341 H 0.079780 -0.752200 1.177178 H -1.270544 -0.057167 0.913008 Water-30water-NPT-pos-1_06017 FINAL SINGLE POINT ENERGY -76.375701336967 Magnitude (Debye) : 1.92752 O -0.819439 -0.905591 0.814680 H 0.068596 -0.721921 1.174506 H -1.281383 -0.061872 0.915410 Water-30water-NPT-pos-1_06018 FINAL SINGLE POINT ENERGY -76.375892470400 Magnitude (Debye) : 1.93823 O -0.818084 -0.905589 0.820201 H 0.054107 -0.693732 1.172498 H -1.292721 -0.067370 0.917504 Water-30water-NPT-pos-1_06019 FINAL SINGLE POINT ENERGY -76.375834172188 Magnitude (Debye) : 1.94684 O -0.816742 -0.905309 0.825799 H 0.040799 -0.667234 1.172763 H -1.304846 -0.074132 0.919023 Water-30water-NPT-pos-1_06020 FINAL SINGLE POINT ENERGY -76.375746669443 Magnitude (Debye) : 1.95384 O -0.815643 -0.904772 0.831378 H 0.032472 -0.641820 1.176682 H -1.318102 -0.082294 0.919769 Water-30water-NPT-pos-1_06021 FINAL SINGLE POINT ENERGY -76.375756655960 Magnitude (Debye) : 1.95903 O -0.814855 -0.903995 0.836907 H 0.030258 -0.617308 1.184661 H -1.332807 -0.091664 0.919645 Water-30water-NPT-pos-1_06022 FINAL SINGLE POINT ENERGY -76.375704754316 Magnitude (Debye) : 1.96138 O -0.814251 -0.902963 0.842431 H 0.032075 -0.594342 1.195897 H -1.349142 -0.101903 0.918662 Water-30water-NPT-pos-1_06023 FINAL SINGLE POINT ENERGY -76.375499437119 Magnitude (Debye) : 1.95949 O -0.813605 -0.901627 0.848040 H 0.033994 -0.574162 1.208887 H -1.367050 -0.112739 0.916931 Water-30water-NPT-pos-1_06024 FINAL SINGLE POINT ENERGY -76.375337923843 Magnitude (Debye) : 1.95234 O -0.812715 -0.899933 0.853817 H 0.032300 -0.557952 1.222206 H -1.386200 -0.124117 0.914645 Water-30water-NPT-pos-1_06025 FINAL SINGLE POINT ENERGY -76.375433377988 Magnitude (Debye) : 1.93987 O -0.811500 -0.897855 0.859799 H 0.024936 -0.546243 1.235092 H -1.406037 -0.136199 0.912056 Water-30water-NPT-pos-1_06026 FINAL SINGLE POINT ENERGY -76.375726284466 Magnitude (Debye) : 1.92316 O -0.810020 -0.895416 0.865950 H 0.012079 -0.538584 1.247726 H -1.425876 -0.149231 0.909450 Water-30water-NPT-pos-1_06027 FINAL SINGLE POINT ENERGY -76.375942228028 Magnitude (Debye) : 1.90439 O -0.808463 -0.892699 0.872166 H -0.003963 -0.533516 1.261256 H -1.445053 -0.163336 0.907128 Water-30water-NPT-pos-1_06028 FINAL SINGLE POINT ENERGY -76.375937553689 Magnitude (Debye) : 1.88636 O -0.807087 -0.889838 0.878293 H -0.019613 -0.528906 1.277504 H -1.463063 -0.178357 0.905366 Water-30water-NPT-pos-1_06029 FINAL SINGLE POINT ENERGY -76.375869317209 Magnitude (Debye) : 1.87169 O -0.806106 -0.886976 0.884180 H -0.031695 -0.522728 1.298219 H -1.479661 -0.193804 0.904415 Water-30water-NPT-pos-1_06030 FINAL SINGLE POINT ENERGY -76.375848828275 Magnitude (Debye) : 1.86206 O -0.805572 -0.884211 0.889749 H -0.039345 -0.514026 1.324070 H -1.494853 -0.208932 0.904497 Water-30water-NPT-pos-1_06031 FINAL SINGLE POINT ENERGY -76.375709337792 Magnitude (Debye) : 1.85773 O -0.805344 -0.881561 0.895033 H -0.044663 -0.503361 1.354074 H -1.508801 -0.222940 0.905815 Water-30water-NPT-pos-1_06032 FINAL SINGLE POINT ENERGY -76.375368083500 Magnitude (Debye) : 1.85794 O -0.805173 -0.878975 0.900151 H -0.051473 -0.492334 1.386020 H -1.521659 -0.235215 0.908546 Water-30water-NPT-pos-1_06033 FINAL SINGLE POINT ENERGY -76.375066810315 Magnitude (Debye) : 1.86153 O -0.804838 -0.876374 0.905242 H -0.063338 -0.482671 1.417501 H -1.533429 -0.245517 0.912839 Water-30water-NPT-pos-1_06034 FINAL SINGLE POINT ENERGY -76.375100173298 Magnitude (Debye) : 1.86765 O -0.804233 -0.873692 0.910408 H -0.082195 -0.475485 1.446814 H -1.543920 -0.254014 0.918784 Water-30water-NPT-pos-1_06035 FINAL SINGLE POINT ENERGY -76.375462420424 Magnitude (Debye) : 1.87609 O -0.803397 -0.870899 0.915674 H -0.107842 -0.470924 1.473486 H -1.552862 -0.261148 0.926387 Water-30water-NPT-pos-1_06036 FINAL SINGLE POINT ENERGY -76.375851166923 Magnitude (Debye) : 1.88726 O -0.802482 -0.868015 0.920978 H -0.138101 -0.468144 1.498477 H -1.560099 -0.267411 0.935528 Water-30water-NPT-pos-1_06037 FINAL SINGLE POINT ENERGY -76.376019437378 Magnitude (Debye) : 1.90188 O -0.801705 -0.865110 0.926185 H -0.169534 -0.465606 1.523917 H -1.565764 -0.273146 0.945935 Water-30water-NPT-pos-1_06038 FINAL SINGLE POINT ENERGY -76.376003844958 Magnitude (Debye) : 1.92032 O -0.801256 -0.862265 0.931155 H -0.198783 -0.461815 1.552137 H -1.570343 -0.278451 0.957187 Water-30water-NPT-pos-1_06039 FINAL SINGLE POINT ENERGY -76.375930193845 Magnitude (Debye) : 1.94197 O -0.801212 -0.859518 0.935835 H -0.224086 -0.456278 1.584188 H -1.574582 -0.283230 0.968774 Water-30water-NPT-pos-1_06040 FINAL SINGLE POINT ENERGY -76.375690632564 Magnitude (Debye) : 1.96492 O -0.801514 -0.856823 0.940321 H -0.245900 -0.450002 1.618845 H -1.579247 -0.287358 0.980155 Water-30water-NPT-pos-1_06041 FINAL SINGLE POINT ENERGY -76.375196553527 Magnitude (Debye) : 1.98624 O -0.802033 -0.854065 0.944829 H -0.266067 -0.445034 1.653017 H -1.584843 -0.290869 0.990812 Water-30water-NPT-pos-1_06042 FINAL SINGLE POINT ENERGY -76.374672313632 Magnitude (Debye) : 2.00295 O -0.802666 -0.851110 0.949599 H -0.286399 -0.443448 1.683243 H -1.591457 -0.294053 1.000272 Water-30water-NPT-pos-1_06043 FINAL SINGLE POINT ENERGY -76.374440565421 Magnitude (Debye) : 2.01291 O -0.803388 -0.847859 0.954800 H -0.307726 -0.446481 1.707105 H -1.598808 -0.297392 1.008146 Water-30water-NPT-pos-1_06044 FINAL SINGLE POINT ENERGY -76.374582215119 Magnitude (Debye) : 2.01526 O -0.804261 -0.844280 0.960471 H -0.329594 -0.454123 1.724046 H -1.606465 -0.301373 1.014146 Water-30water-NPT-pos-1_06045 FINAL SINGLE POINT ENERGY -76.374868754975 Magnitude (Debye) : 2.01059 O -0.805407 -0.840417 0.966506 H -0.350385 -0.465111 1.735624 H -1.614087 -0.306286 1.018117 Water-30water-NPT-pos-1_06046 FINAL SINGLE POINT ENERGY -76.375066591499 Magnitude (Debye) : 2.00068 O -0.806970 -0.836387 0.972668 H -0.367789 -0.477298 1.745124 H -1.621577 -0.312093 1.020052 Water-30water-NPT-pos-1_06047 FINAL SINGLE POINT ENERGY -76.375238185109 Magnitude (Debye) : 1.98789 O -0.809072 -0.832329 0.978682 H -0.379627 -0.488420 1.756269 H -1.629076 -0.318429 1.020114 Water-30water-NPT-pos-1_06048 FINAL SINGLE POINT ENERGY -76.375521015883 Magnitude (Debye) : 1.97417 O -0.811756 -0.828356 0.984356 H -0.384912 -0.497038 1.771227 H -1.636835 -0.324728 1.018645 Water-30water-NPT-pos-1_06049 FINAL SINGLE POINT ENERGY -76.375753628138 Magnitude (Debye) : 1.96027 O -0.814957 -0.824503 0.989686 H -0.384489 -0.503083 1.789180 H -1.645021 -0.330412 1.016148 Water-30water-NPT-pos-1_06050 FINAL SINGLE POINT ENERGY -76.375694298736 Magnitude (Debye) : 1.94583 O -0.818536 -0.820743 0.994823 H -0.380669 -0.507513 1.806792 H -1.653559 -0.335057 1.013238 Water-30water-NPT-pos-1_06051 FINAL SINGLE POINT ENERGY -76.375447843201 Magnitude (Debye) : 1.93017 O -0.822346 -0.817029 0.999964 H -0.376150 -0.511455 1.820122 H -1.662100 -0.338471 1.010568 Water-30water-NPT-pos-1_06052 FINAL SINGLE POINT ENERGY -76.375342910271 Magnitude (Debye) : 1.91303 O -0.826288 -0.813329 1.005239 H -0.373002 -0.515490 1.826441 H -1.670129 -0.340653 1.008761 Water-30water-NPT-pos-1_06053 FINAL SINGLE POINT ENERGY -76.375509459737 Magnitude (Debye) : 1.89512 O -0.830332 -0.809653 1.010648 H -0.372107 -0.519334 1.825206 H -1.677152 -0.341687 1.008344 Water-30water-NPT-pos-1_06054 FINAL SINGLE POINT ENERGY -76.375757988123 Magnitude (Debye) : 1.87819 O -0.834517 -0.806056 1.016049 H -0.372977 -0.521855 1.818231 H -1.682891 -0.341618 1.009713 Water-30water-NPT-pos-1_06055 FINAL SINGLE POINT ENERGY -76.375839737484 Magnitude (Debye) : 1.86476 O -0.838934 -0.802631 1.021187 H -0.373941 -0.521370 1.809146 H -1.687373 -0.340359 1.013098 Water-30water-NPT-pos-1_06056 FINAL SINGLE POINT ENERGY -76.375800771694 Magnitude (Debye) : 1.85733 O -0.843685 -0.799482 1.025786 H -0.372860 -0.516217 1.801990 H -1.690903 -0.337688 1.018559 Water-30water-NPT-pos-1_06057 FINAL SINGLE POINT ENERGY -76.375832336058 Magnitude (Debye) : 1.85740 O -0.848824 -0.796685 1.029679 H -0.368328 -0.505506 1.799161 H -1.693922 -0.333325 1.026002 Water-30water-NPT-pos-1_06058 FINAL SINGLE POINT ENERGY -76.375853267976 Magnitude (Debye) : 1.86471 O -0.854306 -0.794243 1.032908 H -0.360666 -0.489682 1.799983 H -1.696804 -0.327073 1.035210 Water-30water-NPT-pos-1_06059 FINAL SINGLE POINT ENERGY -76.375658461911 Magnitude (Debye) : 1.87729 O -0.860010 -0.792087 1.035689 H -0.351782 -0.470392 1.801202 H -1.699679 -0.318966 1.045870 Water-30water-NPT-pos-1_06060 FINAL SINGLE POINT ENERGY -76.375333917563 Magnitude (Debye) : 1.89222 O -0.865804 -0.790101 1.038294 H -0.344064 -0.449771 1.798916 H -1.702384 -0.309322 1.057569 Water-30water-NPT-pos-1_06061 FINAL SINGLE POINT ENERGY -76.375198802926 Magnitude (Debye) : 1.90680 O -0.871614 -0.788173 1.040932 H -0.339235 -0.429653 1.790353 H -1.704580 -0.298694 1.069807 Water-30water-NPT-pos-1_06062 FINAL SINGLE POINT ENERGY -76.375396564394 Magnitude (Debye) : 1.91919 O -0.877438 -0.786222 1.043696 H -0.337707 -0.411070 1.774735 H -1.705981 -0.287716 1.082025 Water-30water-NPT-pos-1_06063 FINAL SINGLE POINT ENERGY -76.375729584846 Magnitude (Debye) : 1.92877 O -0.883348 -0.784228 1.046542 H -0.338403 -0.394059 1.753361 H -1.706570 -0.276933 1.093656 Water-30water-NPT-pos-1_06064 FINAL SINGLE POINT ENERGY -76.375914103180 Magnitude (Debye) : 1.93591 O -0.889466 -0.782236 1.049321 H -0.338982 -0.377755 1.729104 H -1.706672 -0.266681 1.104167 Water-30water-NPT-pos-1_06065 FINAL SINGLE POINT ENERGY -76.375906588033 Magnitude (Debye) : 1.94158 O -0.895924 -0.780334 1.051842 H -0.336607 -0.360870 1.705288 H -1.706886 -0.257060 1.113118 Water-30water-NPT-pos-1_06066 FINAL SINGLE POINT ENERGY -76.375879284587 Magnitude (Debye) : 1.94651 O -0.902806 -0.778598 1.053971 H -0.329229 -0.342589 1.684135 H -1.707869 -0.248005 1.120213 Water-30water-NPT-pos-1_06067 FINAL SINGLE POINT ENERGY -76.375838464251 Magnitude (Debye) : 1.95046 O -0.910089 -0.777034 1.055709 H -0.316780 -0.323435 1.665674 H -1.710105 -0.239419 1.125326 Water-30water-NPT-pos-1_06068 FINAL SINGLE POINT ENERGY -76.375631427824 Magnitude (Debye) : 1.95213 O -0.917645 -0.775563 1.057172 H -0.301302 -0.305342 1.647997 H -1.713726 -0.231292 1.128505 Water-30water-NPT-pos-1_06069 FINAL SINGLE POINT ENERGY -76.375316670237 Magnitude (Debye) : 1.94980 O -0.925306 -0.774064 1.058516 H -0.285888 -0.290812 1.628598 H -1.718493 -0.223744 1.129937 Water-30water-NPT-pos-1_06070 FINAL SINGLE POINT ENERGY -76.375177609735 Magnitude (Debye) : 1.94215 O -0.932931 -0.772439 1.059852 H -0.273330 -0.281839 1.605685 H -1.723934 -0.216970 1.129919 Water-30water-NPT-pos-1_06071 FINAL SINGLE POINT ENERGY -76.375378033523 Magnitude (Debye) : 1.92896 O -0.940460 -0.770662 1.061205 H -0.265122 -0.279159 1.578845 H -1.729557 -0.211108 1.128818 Water-30water-NPT-pos-1_06072 FINAL SINGLE POINT ENERGY -76.375739836636 Magnitude (Debye) : 1.91130 O -0.947925 -0.768801 1.062499 H -0.260970 -0.281956 1.549124 H -1.735022 -0.206121 1.127042 Water-30water-NPT-pos-1_06073 FINAL SINGLE POINT ENERGY -76.375921901899 Magnitude (Debye) : 1.89153 O -0.955448 -0.767015 1.063578 H -0.258794 -0.288017 1.518711 H -1.740190 -0.201746 1.124992 Water-30water-NPT-pos-1_06074 FINAL SINGLE POINT ENERGY -76.375846136711 Magnitude (Debye) : 1.87269 O -0.963207 -0.765511 1.064253 H -0.255432 -0.294416 1.490225 H -1.745076 -0.197525 1.123024 Water-30water-NPT-pos-1_06075 FINAL SINGLE POINT ENERGY -76.375730091321 Magnitude (Debye) : 1.85762 O -0.971340 -0.764465 1.064381 H -0.248268 -0.298738 1.465599 H -1.749736 -0.192913 1.121452 Water-30water-NPT-pos-1_06076 FINAL SINGLE POINT ENERGY -76.375664294561 Magnitude (Debye) : 1.84789 O -0.979847 -0.763951 1.063926 H -0.237055 -0.300281 1.445171 H -1.754126 -0.187430 1.120541 Water-30water-NPT-pos-1_06077 FINAL SINGLE POINT ENERGY -76.375468641753 Magnitude (Debye) : 1.84346 O -0.988565 -0.763916 1.062962 H -0.224386 -0.300219 1.427749 H -1.758017 -0.180790 1.120513 Water-30water-NPT-pos-1_06078 FINAL SINGLE POINT ENERGY -76.375144548176 Magnitude (Debye) : 1.84310 O -0.997258 -0.764240 1.061612 H -0.214286 -0.300626 1.411575 H -1.761000 -0.172989 1.121532 Water-30water-NPT-pos-1_06079 FINAL SINGLE POINT ENERGY -76.374979050521 Magnitude (Debye) : 1.84530 O -1.005728 -0.764813 1.059981 H -0.210189 -0.303240 1.395298 H -1.762618 -0.164268 1.123694 Water-30water-NPT-pos-1_06080 FINAL SINGLE POINT ENERGY -76.375171129031 Magnitude (Debye) : 1.84906 O -1.013894 -0.765585 1.058124 H -0.213539 -0.308708 1.378475 H -1.762554 -0.154985 1.127023 Water-30water-NPT-pos-1_06081 FINAL SINGLE POINT ENERGY -76.375549040785 Magnitude (Debye) : 1.85433 O -1.021814 -0.766580 1.056035 H -0.223243 -0.316360 1.361645 H -1.760790 -0.145466 1.131465 Water-30water-NPT-pos-1_06082 FINAL SINGLE POINT ENERGY -76.375788505719 Magnitude (Debye) : 1.86195 O -1.029657 -0.767894 1.053653 H -0.235901 -0.324412 1.346113 H -1.757647 -0.135900 1.136898 Water-30water-NPT-pos-1_06083 FINAL SINGLE POINT ENERGY -76.375832912072 Magnitude (Debye) : 1.87312 O -1.037646 -0.769647 1.050891 H -0.246987 -0.330654 1.333436 H -1.753704 -0.126340 1.143138 Water-30water-NPT-pos-1_06084 FINAL SINGLE POINT ENERGY -76.375904382238 Magnitude (Debye) : 1.88854 O -1.045931 -0.771920 1.047690 H -0.252978 -0.333607 1.324667 H -1.749608 -0.116782 1.149973 Water-30water-NPT-pos-1_06085 FINAL SINGLE POINT ENERGY -76.376005434131 Magnitude (Debye) : 1.90755 O -1.054488 -0.774684 1.044062 H -0.253367 -0.333541 1.319746 H -1.745843 -0.107307 1.157183 Water-30water-NPT-pos-1_06086 FINAL SINGLE POINT ENERGY -76.375876944167 Magnitude (Debye) : 1.92795 O -1.063119 -0.777791 1.040092 H -0.250812 -0.332492 1.317555 H -1.742586 -0.098230 1.164555 Water-30water-NPT-pos-1_06087 FINAL SINGLE POINT ENERGY -76.375512926476 Magnitude (Debye) : 1.94678 O -1.071564 -0.781042 1.035901 H -0.249302 -0.333210 1.316577 H -1.739735 -0.090110 1.171894 Water-30water-NPT-pos-1_06088 FINAL SINGLE POINT ENERGY -76.375225129213 Magnitude (Debye) : 1.96139 O -1.079627 -0.784267 1.031596 H -0.252046 -0.337970 1.315606 H -1.737106 -0.083607 1.179027 Water-30water-NPT-pos-1_06089 FINAL SINGLE POINT ENERGY -76.375240661776 Magnitude (Debye) : 1.97027 O -1.087233 -0.787379 1.027245 H -0.260219 -0.347869 1.314146 H -1.734681 -0.079233 1.185824 Water-30water-NPT-pos-1_06090 FINAL SINGLE POINT ENERGY -76.375442996940 Magnitude (Debye) : 1.97331 O -1.094443 -0.790394 1.022861 H -0.272618 -0.362627 1.312529 H -1.732751 -0.077148 1.192208 Water-30water-NPT-pos-1_06091 FINAL SINGLE POINT ENERGY -76.375555082076 Magnitude (Debye) : 1.97175 O -1.101423 -0.793418 1.018392 H -0.285999 -0.380795 1.311829 H -1.731869 -0.077107 1.198157 Water-30water-NPT-pos-1_06092 FINAL SINGLE POINT ENERGY -76.375535403620 Magnitude (Debye) : 1.96771 O -1.108382 -0.796599 1.013749 H -0.296215 -0.400387 1.313524 H -1.732644 -0.078575 1.203680 Water-30water-NPT-pos-1_06093 FINAL SINGLE POINT ENERGY -76.375581652901 Magnitude (Debye) : 1.96319 O -1.115471 -0.800049 1.008843 H -0.300178 -0.419886 1.318843 H -1.735465 -0.080957 1.208788 Water-30water-NPT-pos-1_06094 FINAL SINGLE POINT ENERGY -76.375688341347 Magnitude (Debye) : 1.95910 O -1.122682 -0.803788 1.003646 H -0.297739 -0.439096 1.328062 H -1.740269 -0.083850 1.213465 Water-30water-NPT-pos-1_06095 FINAL SINGLE POINT ENERGY -76.375597998871 Magnitude (Debye) : 1.95498 O -1.129840 -0.807735 0.998209 H -0.291910 -0.459101 1.340311 H -1.746482 -0.087202 1.217649 Water-30water-NPT-pos-1_06096 FINAL SINGLE POINT ENERGY -76.375270065499 Magnitude (Debye) : 1.94960 O -1.136706 -0.811775 0.992641 H -0.287180 -0.481418 1.354066 H -1.753185 -0.091272 1.221246 Water-30water-NPT-pos-1_06097 FINAL SINGLE POINT ENERGY -76.375012529431 Magnitude (Debye) : 1.94190 O -1.143084 -0.815824 0.987054 H -0.287426 -0.507102 1.367902 H -1.759403 -0.096439 1.224155 Water-30water-NPT-pos-1_06098 FINAL SINGLE POINT ENERGY -76.375099777537 Magnitude (Debye) : 1.93171 O -1.148886 -0.819868 0.981528 H -0.294609 -0.536307 1.381038 H -1.764418 -0.102918 1.226322 Water-30water-NPT-pos-1_06099 FINAL SINGLE POINT ENERGY -76.375471168367 Magnitude (Debye) : 1.92000 O -1.154144 -0.823974 0.976084 H -0.308346 -0.568268 1.393591 H -1.767964 -0.110546 1.227771 Water-30water-NPT-pos-1_06100 FINAL SINGLE POINT ENERGY -76.375823796220 Magnitude (Debye) : 1.90878 O -1.158984 -0.828268 0.970669 H -0.326143 -0.601578 1.406593 H -1.770255 -0.118723 1.228621 Water-30water-NPT-pos-1_06101 FINAL SINGLE POINT ENERGY -76.375971484692 Magnitude (Debye) : 1.90059 O -1.163583 -0.832891 0.965173 H -0.344308 -0.634659 1.421672 H -1.771821 -0.126554 1.229030 Water-30water-NPT-pos-1_06102 FINAL SINGLE POINT ENERGY -76.376000821398 Magnitude (Debye) : 1.89764 O -1.168077 -0.837952 0.959483 H -0.359598 -0.666304 1.440306 H -1.773223 -0.133136 1.229116 Water-30water-NPT-pos-1_06103 FINAL SINGLE POINT ENERGY -76.375981131726 Magnitude (Debye) : 1.90069 O -1.172483 -0.843491 0.953561 H -0.370960 -0.696030 1.462812 H -1.774731 -0.137904 1.228859 Water-30water-NPT-pos-1_06104 FINAL SINGLE POINT ENERGY -76.375784106747 Magnitude (Debye) : 1.90865 O -1.176686 -0.849480 0.947490 H -0.380038 -0.723967 1.487797 H -1.776141 -0.140874 1.228040 Water-30water-NPT-pos-1_06105 FINAL SINGLE POINT ENERGY -76.375380436586 Magnitude (Debye) : 1.91913 O -1.180510 -0.855848 0.941452 H -0.389997 -0.750451 1.512612 H -1.776829 -0.142621 1.226250 Water-30water-NPT-pos-1_06106 FINAL SINGLE POINT ENERGY -76.375032705130 Magnitude (Debye) : 1.92947 O -1.183815 -0.862525 0.935655 H -0.403747 -0.775676 1.534437 H -1.776042 -0.144012 1.222973 Water-30water-NPT-pos-1_06107 FINAL SINGLE POINT ENERGY -76.375029309211 Magnitude (Debye) : 1.93763 O -1.186554 -0.869465 0.930263 H -0.422717 -0.799596 1.551293 H -1.773263 -0.145791 1.217729 Water-30water-NPT-pos-1_06108 FINAL SINGLE POINT ENERGY -76.375369664721 Magnitude (Debye) : 1.94273 O -1.188781 -0.876668 0.925344 H -0.446376 -0.822027 1.562691 H -1.768487 -0.148226 1.210174 Water-30water-NPT-pos-1_06109 FINAL SINGLE POINT ENERGY -76.375740418072 Magnitude (Debye) : 1.94504 O -1.190632 -0.884165 0.920849 H -0.472326 -0.842767 1.569839 H -1.762268 -0.150955 1.200158 Water-30water-NPT-pos-1_06110 FINAL SINGLE POINT ENERGY -76.375870141612 Magnitude (Debye) : 1.94585 O -1.192293 -0.892008 0.916621 H -0.496915 -0.861703 1.575310 H -1.755539 -0.153103 1.187680 Water-30water-NPT-pos-1_06111 FINAL SINGLE POINT ENERGY -76.375836434620 Magnitude (Debye) : 1.94669 O -1.193938 -0.900241 0.912466 H -0.516496 -0.878879 1.582013 H -1.749259 -0.153654 1.172804 Water-30water-NPT-pos-1_06112 FINAL SINGLE POINT ENERGY -76.375839284619 Magnitude (Debye) : 1.94836 O -1.195659 -0.908873 0.908261 H -0.529074 -0.894469 1.591616 H -1.743993 -0.151951 1.155552 Water-30water-NPT-pos-1_06113 FINAL SINGLE POINT ENERGY -76.375797603710 Magnitude (Debye) : 1.95020 O -1.197427 -0.917864 0.904030 H -0.535276 -0.908670 1.603431 H -1.739642 -0.148092 1.135866 Water-30water-NPT-pos-1_06114 FINAL SINGLE POINT ENERGY -76.375528457649 Magnitude (Debye) : 1.95047 O -1.199127 -0.927134 0.899929 H -0.537778 -0.921588 1.614780 H -1.735474 -0.142991 1.113659 Water-30water-NPT-pos-1_06115 FINAL SINGLE POINT ENERGY -76.375152454959 Magnitude (Debye) : 1.94734 O -1.200638 -0.936580 0.896150 H -0.539748 -0.933214 1.622516 H -1.730459 -0.138058 1.088929 Water-30water-NPT-pos-1_06116 FINAL SINGLE POINT ENERGY -76.375000232652 Magnitude (Debye) : 1.93984 O -1.201888 -0.946115 0.892822 H -0.543488 -0.943449 1.624481 H -1.723682 -0.134650 1.061837 Water-30water-NPT-pos-1_06117 FINAL SINGLE POINT ENERGY -76.375221304380 Magnitude (Debye) : 1.92822 O -1.202873 -0.955683 0.889962 H -0.549764 -0.952147 1.620281 H -1.714686 -0.133585 1.032725 Water-30water-NPT-pos-1_06118 FINAL SINGLE POINT ENERGY -76.375616209574 Magnitude (Debye) : 1.91405 O -1.203652 -0.965283 0.887458 H -0.557668 -0.959142 1.611435 H -1.703603 -0.134878 1.002063 Water-30water-NPT-pos-1_06119 FINAL SINGLE POINT ENERGY -76.375870240489 Magnitude (Debye) : 1.89988 O -1.204331 -0.974954 0.885095 H -0.564944 -0.964280 1.600984 H -1.691090 -0.137772 0.970375 Water-30water-NPT-pos-1_06120 FINAL SINGLE POINT ENERGY -76.375926808201 Magnitude (Debye) : 1.88861 O -1.205024 -0.984760 0.882618 H -0.568866 -0.967412 1.592442 H -1.678067 -0.141071 0.938139 Water-30water-NPT-pos-1_06121 FINAL SINGLE POINT ENERGY -76.375932589160 Magnitude (Debye) : 1.88243 O -1.205790 -0.994754 0.879841 H -0.567641 -0.968400 1.588197 H -1.665338 -0.143701 0.905744 Water-30water-NPT-pos-1_06122 FINAL SINGLE POINT ENERGY -76.375870664608 Magnitude (Debye) : 1.88184 O -1.206582 -1.004937 0.876725 H -0.561571 -0.967155 1.588220 H -1.653287 -0.145278 0.873512 Water-30water-NPT-pos-1_06123 FINAL SINGLE POINT ENERGY -76.375577645767 Magnitude (Debye) : 1.88564 O -1.207260 -1.015245 0.873379 H -0.553002 -0.963711 1.590178 H -1.641788 -0.146375 0.841770 Water-30water-NPT-pos-1_06124 FINAL SINGLE POINT ENERGY -76.375125189345 Magnitude (Debye) : 1.89174 O -1.207659 -1.025566 0.869979 H -0.545085 -0.958257 1.590826 H -1.630391 -0.148300 0.810898 Water-30water-NPT-pos-1_06125 FINAL SINGLE POINT ENERGY -76.374851549068 Magnitude (Debye) : 1.89821 O -1.207656 -1.035776 0.866676 H -0.540402 -0.951095 1.587535 H -1.618667 -0.152518 0.781264 Water-30water-NPT-pos-1_06126 FINAL SINGLE POINT ENERGY -76.375002212958 Magnitude (Debye) : 1.90390 O -1.207206 -1.045789 0.863545 H -0.540130 -0.942540 1.579186 H -1.606510 -0.160021 0.753101 Water-30water-NPT-pos-1_06127 FINAL SINGLE POINT ENERGY -76.375456552483 Magnitude (Debye) : 1.90864 O -1.206342 -1.055586 0.860569 H -0.543745 -0.932811 1.566448 H -1.594291 -0.170935 0.726411 Water-30water-NPT-pos-1_06128 FINAL SINGLE POINT ENERGY -76.375863887324 Magnitude (Debye) : 1.91319 O -1.205164 -1.065216 0.857643 H -0.549173 -0.921942 1.551557 H -1.582821 -0.184454 0.700890 Water-30water-NPT-pos-1_06129 FINAL SINGLE POINT ENERGY -76.376010762848 Magnitude (Debye) : 1.91884 O -1.203807 -1.074781 0.854615 H -0.553470 -0.909777 1.537585 H -1.573169 -0.199134 0.675986 Water-30water-NPT-pos-1_06130 FINAL SINGLE POINT ENERGY -76.376009387043 Magnitude (Debye) : 1.92661 O -1.202377 -1.084378 0.851354 H -0.554083 -0.896143 1.527124 H -1.566332 -0.213493 0.651064 Water-30water-NPT-pos-1_06131 FINAL SINGLE POINT ENERGY -76.375963189407 Magnitude (Debye) : 1.93634 O -1.200890 -1.094036 0.847826 H -0.550223 -0.881186 1.520908 H -1.562878 -0.226707 0.625656 Water-30water-NPT-pos-1_06132 FINAL SINGLE POINT ENERGY -76.375749692673 Magnitude (Debye) : 1.94635 O -1.199258 -1.103669 0.844113 H -0.543311 -0.865615 1.517424 H -1.562756 -0.239037 0.599681 Water-30water-NPT-pos-1_06133 FINAL SINGLE POINT ENERGY -76.375320860674 Magnitude (Debye) : 1.95415 O -1.197347 -1.113098 0.840352 H -0.536117 -0.850580 1.513853 H -1.565360 -0.251721 0.573485 Water-30water-NPT-pos-1_06134 FINAL SINGLE POINT ENERGY -76.374936715481 Magnitude (Debye) : 1.95747 O -1.195044 -1.122121 0.836663 H -0.531369 -0.837274 1.507523 H -1.569806 -0.266383 0.547681 Water-30water-NPT-pos-1_06135 FINAL SINGLE POINT ENERGY -76.374915640056 Magnitude (Debye) : 1.95506 O -1.192310 -1.130588 0.833101 H -0.530697 -0.826508 1.496942 H -1.575281 -0.284322 0.522870 Water-30water-NPT-pos-1_06136 FINAL SINGLE POINT ENERGY -76.375285775688 Magnitude (Debye) : 1.94696 O -1.189182 -1.138453 0.829641 H -0.534155 -0.818410 1.482241 H -1.581320 -0.305995 0.499394 Water-30water-NPT-pos-1_06137 FINAL SINGLE POINT ENERGY -76.375741878894 Magnitude (Debye) : 1.93451 O -1.185771 -1.145796 0.826182 H -0.540199 -0.812298 1.465151 H -1.587932 -0.330815 0.477220 Water-30water-NPT-pos-1_06138 FINAL SINGLE POINT ENERGY -76.375979838462 Magnitude (Debye) : 1.92010 O -1.182229 -1.152800 0.822569 H -0.546118 -0.806789 1.448537 H -1.595544 -0.357328 0.455963 Water-30water-NPT-pos-1_06139 FINAL SINGLE POINT ENERGY -76.376027003312 Magnitude (Debye) : 1.90643 O -1.178702 -1.159681 0.818650 H -0.549099 -0.800286 1.435323 H -1.604742 -0.383719 0.435099 Water-30water-NPT-pos-1_06140 FINAL SINGLE POINT ENERGY -76.376049289779 Magnitude (Debye) : 1.89543 O -1.175257 -1.166589 0.814337 H -0.547715 -0.791776 1.427053 H -1.615859 -0.408497 0.414304 Water-30water-NPT-pos-1_06141 FINAL SINGLE POINT ENERGY -76.375954350818 Magnitude (Debye) : 1.88740 O -1.171841 -1.173530 0.809648 H -0.542870 -0.781461 1.422996 H -1.628638 -0.431046 0.393754 Water-30water-NPT-pos-1_06142 FINAL SINGLE POINT ENERGY -76.375590933391 Magnitude (Debye) : 1.88130 O -1.168328 -1.180375 0.804676 H -0.537316 -0.770627 1.420646 H -1.642167 -0.451726 0.374202 Water-30water-NPT-pos-1_06143 FINAL SINGLE POINT ENERGY -76.375115698499 Magnitude (Debye) : 1.87566 O -1.164594 -1.186938 0.799525 H -0.534204 -0.760897 1.417126 H -1.655163 -0.471492 0.356716 Water-30water-NPT-pos-1_06144 FINAL SINGLE POINT ENERGY -76.374897142335 Magnitude (Debye) : 1.86958 O -1.160577 -1.193074 0.794262 H -0.535764 -0.753445 1.410439 H -1.666445 -0.491275 0.342275 Water-30water-NPT-pos-1_06145 FINAL SINGLE POINT ENERGY -76.375099048098 Magnitude (Debye) : 1.86315 O -1.156292 -1.198747 0.788893 H -0.542613 -0.748515 1.400123 H -1.675352 -0.511472 0.331384 Water-30water-NPT-pos-1_06146 FINAL SINGLE POINT ENERGY -76.375490388286 Magnitude (Debye) : 1.85752 O -1.151823 -1.204049 0.783367 H -0.553619 -0.745245 1.387386 H -1.681964 -0.531715 0.323899 Water-30water-NPT-pos-1_06147 FINAL SINGLE POINT ENERGY -76.375738729914 Magnitude (Debye) : 1.85473 O -1.147295 -1.209179 0.777588 H -0.566260 -0.741837 1.374774 H -1.687061 -0.550938 0.319055 Water-30water-NPT-pos-1_06148 FINAL SINGLE POINT ENERGY -76.375819300647 Magnitude (Debye) : 1.85703 O -1.142831 -1.214375 0.771452 H -0.577619 -0.736196 1.365234 H -1.691835 -0.567730 0.315736 Water-30water-NPT-pos-1_06149 FINAL SINGLE POINT ENERGY -76.375918564476 Magnitude (Debye) : 1.86577 O -1.138486 -1.219791 0.764905 H -0.585853 -0.727042 1.360640 H -1.697358 -0.580901 0.312911 Water-30water-NPT-pos-1_06150 FINAL SINGLE POINT ENERGY -76.375987430793 Magnitude (Debye) : 1.88045 O -1.134216 -1.225404 0.757995 H -0.591235 -0.714850 1.360642 H -1.704039 -0.590048 0.310054 Water-30water-NPT-pos-1_06151 FINAL SINGLE POINT ENERGY -76.375805746561 Magnitude (Debye) : 1.89869 O -1.129918 -1.231005 0.750849 H -0.595831 -0.701770 1.362880 H -1.711399 -0.595821 0.307301 Water-30water-NPT-pos-1_06152 FINAL SINGLE POINT ENERGY -76.375432705209 Magnitude (Debye) : 1.91727 O -1.125510 -1.236294 0.743610 H -0.602143 -0.690577 1.364353 H -1.718316 -0.599697 0.305232 Water-30water-NPT-pos-1_06153 FINAL SINGLE POINT ENERGY -76.375205580525 Magnitude (Debye) : 1.93333 O -1.120972 -1.241004 0.736380 H -0.611847 -0.683493 1.362841 H -1.723575 -0.603404 0.304433 Water-30water-NPT-pos-1_06154 FINAL SINGLE POINT ENERGY -76.375325377631 Magnitude (Debye) : 1.94506 O -1.116349 -1.244987 0.729201 H -0.625160 -0.681457 1.357711 H -1.726435 -0.608322 0.305108 Water-30water-NPT-pos-1_06155 FINAL SINGLE POINT ENERGY -76.375608230383 Magnitude (Debye) : 1.95201 O -1.111729 -1.248255 0.722040 H -0.640765 -0.683856 1.350153 H -1.726966 -0.615059 0.306880 Water-30water-NPT-pos-1_06156 FINAL SINGLE POINT ENERGY -76.375731748056 Magnitude (Debye) : 1.95509 O -1.107217 -1.250972 0.714806 H -0.656187 -0.688719 1.342902 H -1.726096 -0.623313 0.308815 Water-30water-NPT-pos-1_06157 FINAL SINGLE POINT ENERGY -76.375683968127 Magnitude (Debye) : 1.95609 O -1.102892 -1.253380 0.707393 H -0.668674 -0.693531 1.339261 H -1.725332 -0.632046 0.309660 Water-30water-NPT-pos-1_06158 FINAL SINGLE POINT ENERGY -76.375708921531 Magnitude (Debye) : 1.95663 O -1.098769 -1.255668 0.699743 H -0.676415 -0.696595 1.341472 H -1.726155 -0.639966 0.308262 Water-30water-NPT-pos-1_06159 FINAL SINGLE POINT ENERGY -76.375809909814 Magnitude (Debye) : 1.95703 O -1.094784 -1.257860 0.691909 H -0.679428 -0.698159 1.349314 H -1.729304 -0.646166 0.304035 Water-30water-NPT-pos-1_06160 FINAL SINGLE POINT ENERGY -76.375723747593 Magnitude (Debye) : 1.95601 O -1.090839 -1.259796 0.684034 H -0.679377 -0.700251 1.360140 H -1.734346 -0.650602 0.297227 Water-30water-NPT-pos-1_06161 FINAL SINGLE POINT ENERGY -76.375421632698 Magnitude (Debye) : 1.95156 O -1.086866 -1.261232 0.676279 H -0.678526 -0.705389 1.370341 H -1.739824 -0.654058 0.288779 Water-30water-NPT-pos-1_06162 FINAL SINGLE POINT ENERGY -76.375215796994 Magnitude (Debye) : 1.94213 O -1.082856 -1.261964 0.668750 H -0.678703 -0.715286 1.376983 H -1.743921 -0.657664 0.279895 Water-30water-NPT-pos-1_06163 FINAL SINGLE POINT ENERGY -76.375348776572 Magnitude (Debye) : 1.92734 O -1.078845 -1.261921 0.661464 H -0.680713 -0.730175 1.378836 H -1.745216 -0.662280 0.271575 Water-30water-NPT-pos-1_06164 FINAL SINGLE POINT ENERGY -76.375692116480 Magnitude (Debye) : 1.90830 O -1.074892 -1.261190 0.654349 H -0.684178 -0.748725 1.376718 H -1.743201 -0.668041 0.264313 Water-30water-NPT-pos-1_06165 FINAL SINGLE POINT ENERGY -76.375908891747 Magnitude (Debye) : 1.88748 O -1.071056 -1.260002 0.647262 H -0.687715 -0.768407 1.373276 H -1.738434 -0.674193 0.258010 Water-30water-NPT-pos-1_06166 FINAL SINGLE POINT ENERGY -76.375899396788 Magnitude (Debye) : 1.86827 O -1.067370 -1.258660 0.640038 H -0.689509 -0.786327 1.371989 H -1.732311 -0.679231 0.252106 Water-30water-NPT-pos-1_06167 FINAL SINGLE POINT ENERGY -76.375846836714 Magnitude (Debye) : 1.85397 O -1.063815 -1.257419 0.632577 H -0.688274 -0.800427 1.375373 H -1.726481 -0.681349 0.245917 Water-30water-NPT-pos-1_06168 FINAL SINGLE POINT ENERGY -76.375785024191 Magnitude (Debye) : 1.84637 O -1.060318 -1.256385 0.624918 H -0.684095 -0.810391 1.383310 H -1.722037 -0.679122 0.239088 Water-30water-NPT-pos-1_06169 FINAL SINGLE POINT ENERGY -76.375524665620 Magnitude (Debye) : 1.84520 O -1.056790 -1.255486 0.617225 H -0.678416 -0.817481 1.392966 H -1.718904 -0.672116 0.231939 Water-30water-NPT-pos-1_06170 FINAL SINGLE POINT ENERGY -76.375076828944 Magnitude (Debye) : 1.84870 O -1.053186 -1.254536 0.609690 H -0.673208 -0.823507 1.400390 H -1.715822 -0.661064 0.225444 Water-30water-NPT-pos-1_06171 FINAL SINGLE POINT ENERGY -76.374767778453 Magnitude (Debye) : 1.85479 O -1.049533 -1.253340 0.602449 H -0.670032 -0.829857 1.402389 H -1.710971 -0.647493 0.220834 Water-30water-NPT-pos-1_06172 FINAL SINGLE POINT ENERGY -76.374885343316 Magnitude (Debye) : 1.86199 O -1.045904 -1.251775 0.595542 H -0.669474 -0.837019 1.397682 H -1.702798 -0.633053 0.219082 Water-30water-NPT-pos-1_06173 FINAL SINGLE POINT ENERGY -76.375345840440 Magnitude (Debye) : 1.86980 O -1.042396 -1.249828 0.588907 H -0.670939 -0.844484 1.387288 H -1.690638 -0.618902 0.220537 Water-30water-NPT-pos-1_06174 FINAL SINGLE POINT ENERGY -76.375784695196 Magnitude (Debye) : 1.87871 O -1.039095 -1.247600 0.582403 H -0.672761 -0.850932 1.374274 H -1.674961 -0.605316 0.224780 Water-30water-NPT-pos-1_06175 FINAL SINGLE POINT ENERGY -76.375979060726 Magnitude (Debye) : 1.89007 O -1.036059 -1.245276 0.575867 H -0.672689 -0.854748 1.362725 H -1.657236 -0.591612 0.230734 Water-30water-NPT-pos-1_06176 FINAL SINGLE POINT ENERGY -76.376049823243 Magnitude (Debye) : 1.90522 O -1.033290 -1.243032 0.569204 H -0.668799 -0.854883 1.355852 H -1.639428 -0.576460 0.237003 Water-30water-NPT-pos-1_06177 FINAL SINGLE POINT ENERGY -76.376066041424 Magnitude (Debye) : 1.92427 O -1.030725 -1.240940 0.562478 H -0.660414 -0.851652 1.354145 H -1.623200 -0.558615 0.242387 Water-30water-NPT-pos-1_06178 FINAL SINGLE POINT ENERGY -76.375870889895 Magnitude (Debye) : 1.94531 O -1.028274 -1.238912 0.555892 H -0.648335 -0.846757 1.355112 H -1.609164 -0.537811 0.246327 Water-30water-NPT-pos-1_06179 FINAL SINGLE POINT ENERGY -76.375409683199 Magnitude (Debye) : 1.96505 O -1.025870 -1.236722 0.549687 H -0.634206 -0.842495 1.354846 H -1.596670 -0.515216 0.249010 Water-30water-NPT-pos-1_06180 FINAL SINGLE POINT ENERGY -76.374950585232 Magnitude (Debye) : 1.98009 O -1.023503 -1.234109 0.544043 H -0.619616 -0.840825 1.350023 H -1.584310 -0.493060 0.251048 Water-30water-NPT-pos-1_06181 FINAL SINGLE POINT ENERGY -76.374825474376 Magnitude (Debye) : 1.98804 O -1.021209 -1.230870 0.539023 H -0.605460 -0.842798 1.339152 H -1.570755 -0.473706 0.253009 Water-30water-NPT-pos-1_06182 FINAL SINGLE POINT ENERGY -76.375068288661 Magnitude (Debye) : 1.98807 O -1.019047 -1.226934 0.534575 H -0.591613 -0.848374 1.323005 H -1.555403 -0.458705 0.255076 Water-30water-NPT-pos-1_06183 FINAL SINGLE POINT ENERGY -76.375399312334 Magnitude (Debye) : 1.98103 O -1.017078 -1.222386 0.530548 H -0.576893 -0.856512 1.304371 H -1.538641 -0.448226 0.256944 Water-30water-NPT-pos-1_06184 FINAL SINGLE POINT ENERGY -76.375597614387 Magnitude (Debye) : 1.96932 O -1.015351 -1.217439 0.526749 H -0.559408 -0.865592 1.287091 H -1.521749 -0.440935 0.257912 Water-30water-NPT-pos-1_06185 FINAL SINGLE POINT ENERGY -76.375741997358 Magnitude (Debye) : 1.95602 O -1.013868 -1.212355 0.523037 H -0.537460 -0.874178 1.274330 H -1.506458 -0.434435 0.257153 Water-30water-NPT-pos-1_06186 FINAL SINGLE POINT ENERGY -76.375921984790 Magnitude (Debye) : 1.94354 O -1.012559 -1.207332 0.519407 H -0.510725 -0.881770 1.266782 H -1.494236 -0.426252 0.254104 Water-30water-NPT-pos-1_06187 FINAL SINGLE POINT ENERGY -76.375950780764 Magnitude (Debye) : 1.93240 O -1.011289 -1.202419 0.515997 H -0.480784 -0.888907 1.262248 H -1.485542 -0.415075 0.248851 Water-30water-NPT-pos-1_06188 FINAL SINGLE POINT ENERGY -76.375667564550 Magnitude (Debye) : 1.92144 O -1.009923 -1.197516 0.512990 H -0.450503 -0.896551 1.256977 H -1.479561 -0.401451 0.242241 Water-30water-NPT-pos-1_06189 FINAL SINGLE POINT ENERGY -76.375262294937 Magnitude (Debye) : 1.90907 O -1.008375 -1.192447 0.510515 H -0.422832 -0.905335 1.247573 H -1.474624 -0.387411 0.235609 Water-30water-NPT-pos-1_06190 FINAL SINGLE POINT ENERGY -76.375105804817 Magnitude (Debye) : 1.89437 O -1.006632 -1.187070 0.508598 H -0.399757 -0.915206 1.232287 H -1.469002 -0.375324 0.230287 Water-30water-NPT-pos-1_06191 FINAL SINGLE POINT ENERGY -76.375320158022 Magnitude (Debye) : 1.87771 O -1.004750 -1.181348 0.507160 H -0.381663 -0.925416 1.211494 H -1.461595 -0.366757 0.227168 Water-30water-NPT-pos-1_06192 FINAL SINGLE POINT ENERGY -76.375629450565 Magnitude (Debye) : 1.86075 O -1.002839 -1.175378 0.506040 H -0.367126 -0.934695 1.187580 H -1.452262 -0.361814 0.226491 Water-30water-NPT-pos-1_06193 FINAL SINGLE POINT ENERGY -76.375730611785 Magnitude (Debye) : 1.84630 O -1.001043 -1.169373 0.505041 H -0.353269 -0.941569 1.164220 H -1.441811 -0.359030 0.227839 Water-30water-NPT-pos-1_06194 FINAL SINGLE POINT ENERGY -76.375690053728 Magnitude (Debye) : 1.83758 O -0.999474 -1.163594 0.504007 H -0.336985 -0.944837 1.144895 H -1.431669 -0.355836 0.230361 Water-30water-NPT-pos-1_06195 FINAL SINGLE POINT ENERGY -76.375719810358 Magnitude (Debye) : 1.83676 O -0.998137 -1.158249 0.502906 H -0.316785 -0.944086 1.131113 H -1.423271 -0.349583 0.233190 Water-30water-NPT-pos-1_06196 FINAL SINGLE POINT ENERGY -76.375738794627 Magnitude (Debye) : 1.84368 O -0.996902 -1.153399 0.501846 H -0.293934 -0.939843 1.121627 H -1.417332 -0.338878 0.235920 Water-30water-NPT-pos-1_06197 FINAL SINGLE POINT ENERGY -76.375543974298 Magnitude (Debye) : 1.85579 O -0.995573 -1.148922 0.500996 H -0.271760 -0.933245 1.113428 H -1.413475 -0.324439 0.238838 Water-30water-NPT-pos-1_06198 FINAL SINGLE POINT ENERGY -76.375237170919 Magnitude (Debye) : 1.86958 O -0.993989 -1.144574 0.500486 H -0.253826 -0.925513 1.103508 H -1.410518 -0.308782 0.242718 Water-30water-NPT-pos-1_06199 FINAL SINGLE POINT ENERGY -76.375166687535 Magnitude (Debye) : 1.88198 O -0.992084 -1.140101 0.500367 H -0.242350 -0.917586 1.090162 H -1.407201 -0.294968 0.248323 Water-30water-NPT-pos-1_06200 FINAL SINGLE POINT ENERGY -76.375458039468 Magnitude (Debye) : 1.89119 O -0.989899 -1.135337 0.500601 H -0.237381 -0.909929 1.073512 H -1.402837 -0.285293 0.255989 Water-30water-NPT-pos-1_06201 FINAL SINGLE POINT ENERGY -76.375842701252 Magnitude (Debye) : 1.89684 O -0.987575 -1.130258 0.501083 H -0.236660 -0.902471 1.055446 H -1.397644 -0.280488 0.265448 Water-30water-NPT-pos-1_06202 FINAL SINGLE POINT ENERGY -76.375998144323 Magnitude (Debye) : 1.89996 O -0.985301 -1.124986 0.501669 H -0.236225 -0.894702 1.039012 H -1.392751 -0.279498 0.275891 Water-30water-NPT-pos-1_06203 FINAL SINGLE POINT ENERGY -76.375982112714 Magnitude (Debye) : 1.90244 O -0.983234 -1.119734 0.502244 H -0.232015 -0.886029 1.027149 H -1.389909 -0.279880 0.286205 Water-30water-NPT-pos-1_06204 FINAL SINGLE POINT ENERGY -76.376041655517 Magnitude (Debye) : 1.90571 O -0.981386 -1.114695 0.502787 H -0.222104 -0.876337 1.021156 H -1.390879 -0.278838 0.295365 Water-30water-NPT-pos-1_06205 FINAL SINGLE POINT ENERGY -76.376096565185 Magnitude (Debye) : 1.90943 O -0.979602 -1.109936 0.503393 H -0.207952 -0.866314 1.019981 H -1.396664 -0.274688 0.302840 Water-30water-NPT-pos-1_06206 FINAL SINGLE POINT ENERGY -76.375905460872 Magnitude (Debye) : 1.91145 O -0.977646 -1.105344 0.504207 H -0.193448 -0.857151 1.021007 H -1.406969 -0.267903 0.308784 Water-30water-NPT-pos-1_06207 FINAL SINGLE POINT ENERGY -76.375525002166 Magnitude (Debye) : 1.90907 O -0.975336 -1.100686 0.505346 H -0.182712 -0.849934 1.021545 H -1.420344 -0.260878 0.313859 Water-30water-NPT-pos-1_06208 FINAL SINGLE POINT ENERGY -76.375294546154 Magnitude (Debye) : 1.90046 O -0.972619 -1.095729 0.506851 H -0.178326 -0.845173 1.019962 H -1.434871 -0.256623 0.318838 Water-30water-NPT-pos-1_06209 FINAL SINGLE POINT ENERGY -76.375374816655 Magnitude (Debye) : 1.88532 O -0.969583 -1.090350 0.508681 H -0.180500 -0.842599 1.016199 H -1.448936 -0.257345 0.324259 Water-30water-NPT-pos-1_06210 FINAL SINGLE POINT ENERGY -76.375544027092 Magnitude (Debye) : 1.86503 O -0.966428 -1.084582 0.510719 H -0.186979 -0.841165 1.011809 H -1.461752 -0.263621 0.330286 Water-30water-NPT-pos-1_06211 FINAL SINGLE POINT ENERGY -76.375512309519 Magnitude (Debye) : 1.84249 O -0.963405 -1.078617 0.512804 H -0.193756 -0.839263 1.009515 H -1.473555 -0.274207 0.336730 Water-30water-NPT-pos-1_06212 FINAL SINGLE POINT ENERGY -76.375344190021 Magnitude (Debye) : 1.82149 O -0.960710 -1.072735 0.514788 H -0.196830 -0.835246 1.012092 H -1.485472 -0.286424 0.343159 Water-30water-NPT-pos-1_06213 FINAL SINGLE POINT ENERGY -76.375240964121 Magnitude (Debye) : 1.80544 O -0.958359 -1.067199 0.516616 H -0.194599 -0.828129 1.020844 H -1.498991 -0.297127 0.349117 Water-30water-NPT-pos-1_06214 FINAL SINGLE POINT ENERGY -76.375085174997 Magnitude (Debye) : 1.79593 O -0.956168 -1.062139 0.518363 H -0.189065 -0.817958 1.034758 H -1.515064 -0.304065 0.354414 Water-30water-NPT-pos-1_06215 FINAL SINGLE POINT ENERGY -76.374670046657 Magnitude (Debye) : 1.79246 O -0.953883 -1.057509 0.520169 H -0.184613 -0.805529 1.051179 H -1.533299 -0.306963 0.359335 Water-30water-NPT-pos-1_06216 FINAL SINGLE POINT ENERGY -76.374141391409 Magnitude (Debye) : 1.79348 O -0.951333 -1.053120 0.522161 H -0.185606 -0.791778 1.067296 H -1.551881 -0.307504 0.364543 Water-30water-NPT-pos-1_06217 FINAL SINGLE POINT ENERGY -76.373895720276 Magnitude (Debye) : 1.79765 O -0.948503 -1.048755 0.524391 H -0.194593 -0.777317 1.081327 H -1.568352 -0.308276 0.370767 Water-30water-NPT-pos-1_06218 FINAL SINGLE POINT ENERGY -76.374145989052 Magnitude (Debye) : 1.80439 O -0.945516 -1.044260 0.526829 H -0.211611 -0.762216 1.093094 H -1.580668 -0.311514 0.378473 Water-30water-NPT-pos-1_06219 FINAL SINGLE POINT ENERGY -76.374717041028 Magnitude (Debye) : 1.81387 O -0.942572 -1.039613 0.529370 H -0.234307 -0.745942 1.104111 H -1.588003 -0.318239 0.387684 Water-30water-NPT-pos-1_06220 FINAL SINGLE POINT ENERGY -76.375276200858 Magnitude (Debye) : 1.82691 O -0.939866 -1.034923 0.531863 H -0.258835 -0.727516 1.117104 H -1.591148 -0.327918 0.397937 Water-30water-NPT-pos-1_06221 FINAL SINGLE POINT ENERGY -76.375705586874 Magnitude (Debye) : 1.84469 O -0.937479 -1.030386 0.534188 H -0.281599 -0.706058 1.134755 H -1.592449 -0.338603 0.408388 Water-30water-NPT-pos-1_06222 FINAL SINGLE POINT ENERGY -76.375991160787 Magnitude (Debye) : 1.86771 O -0.935295 -1.026174 0.536342 H -0.301163 -0.681590 1.158004 H -1.595109 -0.347657 0.418042 Water-30water-NPT-pos-1_06223 FINAL SINGLE POINT ENERGY -76.376032191564 Magnitude (Debye) : 1.89473 O -0.933055 -1.022330 0.538473 H -0.318833 -0.655500 1.185186 H -1.601833 -0.353077 0.426073 Water-30water-NPT-pos-1_06224 FINAL SINGLE POINT ENERGY -76.375741859780 Magnitude (Debye) : 1.92262 O -0.930521 -1.018702 0.540812 H -0.337382 -0.630106 1.212858 H -1.613377 -0.354806 0.432078 Water-30water-NPT-pos-1_06225 FINAL SINGLE POINT ENERGY -76.375250048888 Magnitude (Debye) : 1.94755 O -0.927623 -1.014995 0.543568 H -0.359210 -0.607757 1.237483 H -1.628135 -0.354977 0.436057 Water-30water-NPT-pos-1_06226 FINAL SINGLE POINT ENERGY -76.374883263504 Magnitude (Debye) : 1.96619 O -0.924468 -1.010895 0.546857 H -0.385234 -0.590072 1.256770 H -1.643143 -0.356802 0.438188 Water-30water-NPT-pos-1_06227 FINAL SINGLE POINT ENERGY -76.374898923887 Magnitude (Debye) : 1.97648 O -0.921263 -1.006199 0.550681 H -0.414637 -0.577536 1.270347 H -1.655618 -0.363080 0.438580 Water-30water-NPT-pos-1_06228 FINAL SINGLE POINT ENERGY -76.375204107394 Magnitude (Debye) : 1.97789 O -0.918231 -1.000888 0.554926 H -0.445137 -0.569366 1.279932 H -1.664118 -0.375184 0.437129 Water-30water-NPT-pos-1_06229 FINAL SINGLE POINT ENERGY -76.375492337915 Magnitude (Debye) : 1.97154 O -0.915537 -0.995129 0.559392 H -0.473646 -0.563688 1.288915 H -1.669067 -0.392708 0.433502 Water-30water-NPT-pos-1_06230 FINAL SINGLE POINT ENERGY -76.375658607045 Magnitude (Debye) : 1.95996 O -0.913220 -0.989216 0.563867 H -0.497356 -0.558226 1.301083 H -1.672679 -0.413663 0.427207 Water-30water-NPT-pos-1_06231 FINAL SINGLE POINT ENERGY -76.375834812154 Magnitude (Debye) : 1.94609 O -0.911160 -0.983440 0.568242 H -0.514960 -0.551446 1.318576 H -1.678155 -0.435241 0.417755 Water-30water-NPT-pos-1_06232 FINAL SINGLE POINT ENERGY -76.375990594613 Magnitude (Debye) : 1.93182 O -0.909138 -0.977960 0.572583 H -0.527246 -0.543346 1.340430 H -1.688094 -0.455057 0.404983 Water-30water-NPT-pos-1_06233 FINAL SINGLE POINT ENERGY -76.375876175593 Magnitude (Debye) : 1.91728 O -0.906977 -0.972749 0.577069 H -0.536512 -0.535155 1.363090 H -1.702766 -0.472302 0.389403 Water-30water-NPT-pos-1_06234 FINAL SINGLE POINT ENERGY -76.375401231427 Magnitude (Debye) : 1.90147 O -0.904659 -0.967649 0.581864 H -0.545361 -0.528310 1.382375 H -1.719627 -0.487898 0.372323 Water-30water-NPT-pos-1_06235 FINAL SINGLE POINT ENERGY -76.374882241457 Magnitude (Debye) : 1.88363 O -0.902304 -0.962496 0.587025 H -0.555738 -0.523597 1.395305 H -1.734596 -0.503560 0.355520 Water-30water-NPT-pos-1_06236 FINAL SINGLE POINT ENERGY -76.374723985571 Magnitude (Debye) : 1.86394 O -0.900086 -0.957217 0.592478 H -0.568509 -0.520775 1.401079 H -1.743995 -0.520655 0.340680 Water-30water-NPT-pos-1_06237 FINAL SINGLE POINT ENERGY -76.374957063039 Magnitude (Debye) : 1.84368 O -0.898144 -0.951884 0.598038 H -0.583407 -0.518519 1.401334 H -1.745977 -0.539548 0.328904 Water-30water-NPT-pos-1_06238 FINAL SINGLE POINT ENERGY -76.375235592263 Magnitude (Debye) : 1.82530 O -0.896527 -0.946706 0.603452 H -0.599275 -0.514631 1.399747 H -1.741181 -0.559444 0.320426 Water-30water-NPT-pos-1_06239 FINAL SINGLE POINT ENERGY -76.375312339337 Magnitude (Debye) : 1.81216 O -0.895151 -0.941969 0.608491 H -0.614664 -0.506682 1.400690 H -1.732684 -0.578581 0.314551 Water-30water-NPT-pos-1_06240 FINAL SINGLE POINT ENERGY -76.375305364096 Magnitude (Debye) : 1.80772 O -0.893798 -0.937930 0.613066 H -0.628700 -0.493125 1.406998 H -1.725106 -0.594736 0.309903 Water-30water-NPT-pos-1_06241 FINAL SINGLE POINT ENERGY -76.375357037743 Magnitude (Debye) : 1.81380 O -0.892193 -0.934698 0.617294 H -0.641659 -0.474246 1.418182 H -1.722652 -0.606079 0.305138 Water-30water-NPT-pos-1_06242 FINAL SINGLE POINT ENERGY -76.375339694725 Magnitude (Debye) : 1.82937 O -0.890169 -0.932178 0.621410 H -0.654713 -0.452065 1.430773 H -1.726748 -0.612047 0.299867 Water-30water-NPT-pos-1_06243 FINAL SINGLE POINT ENERGY -76.375079039277 Magnitude (Debye) : 1.85125 O -0.887784 -0.930129 0.625616 H -0.669142 -0.429286 1.440419 H -1.735138 -0.613601 0.295036 Water-30water-NPT-pos-1_06244 FINAL SINGLE POINT ENERGY -76.374764589685 Magnitude (Debye) : 1.87574 O -0.885263 -0.928274 0.629992 H -0.685657 -0.408229 1.443875 H -1.743368 -0.612608 0.292330 Water-30water-NPT-pos-1_06245 FINAL SINGLE POINT ENERGY -76.374814844869 Magnitude (Debye) : 1.89975 O -0.882876 -0.926400 0.634508 H -0.704134 -0.390222 1.439994 H -1.747219 -0.610965 0.293156 Water-30water-NPT-pos-1_06246 FINAL SINGLE POINT ENERGY -76.375309185389 Magnitude (Debye) : 1.92122 O -0.880823 -0.924424 0.639057 H -0.723650 -0.375329 1.429951 H -1.744440 -0.609997 0.297933 Water-30water-NPT-pos-1_06247 FINAL SINGLE POINT ENERGY -76.375803728075 Magnitude (Debye) : 1.93945 O -0.879177 -0.922404 0.643493 H -0.742703 -0.362346 1.416928 H -1.735475 -0.610180 0.305831 Water-30water-NPT-pos-1_06248 FINAL SINGLE POINT ENERGY -76.375818395767 Magnitude (Debye) : 1.95528 O -0.877865 -0.920515 0.647685 H -0.759587 -0.349177 1.405188 H -1.723404 -0.611109 0.314879 Water-30water-NPT-pos-1_06249 FINAL SINGLE POINT ENERGY -76.375438786805 Magnitude (Debye) : 1.97053 O -0.876688 -0.918962 0.651579 H -0.772857 -0.333875 1.398405 H -1.712994 -0.611733 0.322493 Water-30water-NPT-pos-1_06250 FINAL SINGLE POINT ENERGY -76.375118905351 Magnitude (Debye) : 1.98639 O -0.875430 -0.917847 0.655245 H -0.781708 -0.315948 1.397921 H -1.708608 -0.610988 0.326455 Water-30water-NPT-pos-1_06251 FINAL SINGLE POINT ENERGY -76.374916796524 Magnitude (Debye) : 2.00188 O -0.874009 -0.917086 0.658836 H -0.786053 -0.296902 1.402253 H -1.711691 -0.608636 0.326011 Water-30water-NPT-pos-1_06252 FINAL SINGLE POINT ENERGY -76.374499299869 Magnitude (Debye) : 2.01401 O -0.872545 -0.916427 0.662489 H -0.786333 -0.279498 1.408242 H -1.719824 -0.605611 0.322239 Water-30water-NPT-pos-1_06253 FINAL SINGLE POINT ENERGY -76.373901591977 Magnitude (Debye) : 2.01940 O -0.871284 -0.915575 0.666266 H -0.783251 -0.266476 1.412729 H -1.728313 -0.603514 0.317326 Water-30water-NPT-pos-1_06254 FINAL SINGLE POINT ENERGY -76.373669475476 Magnitude (Debye) : 2.01584 O -0.870454 -0.914314 0.670161 H -0.777569 -0.259605 1.413665 H -1.732743 -0.603749 0.313430 Water-30water-NPT-pos-1_06255 FINAL SINGLE POINT ENERGY -76.374173070929 Magnitude (Debye) : 2.00287 O -0.870168 -0.912574 0.674121 H -0.769963 -0.259228 1.410581 H -1.730717 -0.606925 0.311888 Water-30water-NPT-pos-1_06256 FINAL SINGLE POINT ENERGY -76.375114473134 Magnitude (Debye) : 1.98198 O -0.870389 -0.910462 0.678067 H -0.760911 -0.264107 1.404700 H -1.722546 -0.612646 0.312898 Water-30water-NPT-pos-1_06257 FINAL SINGLE POINT ENERGY -76.375797368773 Magnitude (Debye) : 1.95668 O -0.870937 -0.908239 0.681899 H -0.750624 -0.271571 1.398737 H -1.711167 -0.619560 0.315531 Water-30water-NPT-pos-1_06258 FINAL SINGLE POINT ENERGY -76.375940767391 Magnitude (Debye) : 1.93206 O -0.871535 -0.906251 0.685524 H -0.739101 -0.278226 1.396120 H -1.701247 -0.625682 0.318107 Water-30water-NPT-pos-1_06259 FINAL SINGLE POINT ENERGY -76.375946468402 Magnitude (Debye) : 1.91319 O -0.871911 -0.904797 0.688889 H -0.726415 -0.281339 1.399478 H -1.697213 -0.629037 0.319064 Water-30water-NPT-pos-1_06260 FINAL SINGLE POINT ENERGY -76.376022983112 Magnitude (Debye) : 1.90282 O -0.871927 -0.903983 0.692005 H -0.713118 -0.280239 1.409107 H -1.700772 -0.628487 0.318077 Water-30water-NPT-pos-1_06261 FINAL SINGLE POINT ENERGY -76.375741285886 Magnitude (Debye) : 1.90035 O -0.871640 -0.903686 0.694934 H -0.700411 -0.276563 1.422689 H -1.709791 -0.624130 0.316554 Water-30water-NPT-pos-1_06262 FINAL SINGLE POINT ENERGY -76.374937507353 Magnitude (Debye) : 1.90318 O -0.871232 -0.903645 0.697753 H -0.689856 -0.273146 1.436556 H -1.719667 -0.616968 0.316923 Water-30water-NPT-pos-1_06263 FINAL SINGLE POINT ENERGY -76.374209352192 Magnitude (Debye) : 1.90860 O -0.870895 -0.903600 0.700536 H -0.682852 -0.272639 1.447315 H -1.725834 -0.608232 0.321398 Water-30water-NPT-pos-1_06264 FINAL SINGLE POINT ENERGY -76.374246014577 Magnitude (Debye) : 1.91489 O -0.870741 -0.903387 0.703339 H -0.680188 -0.276625 1.452939 H -1.725596 -0.598832 0.331107 Water-30water-NPT-pos-1_06265 FINAL SINGLE POINT ENERGY -76.375024442071 Magnitude (Debye) : 1.92149 O -0.870777 -0.902988 0.706194 H -0.681797 -0.285229 1.453295 H -1.718893 -0.589062 0.345783 Water-30water-NPT-pos-1_06266 FINAL SINGLE POINT ENERGY -76.375789979091 Magnitude (Debye) : 1.92913 O -0.870909 -0.902534 0.709086 H -0.686680 -0.297027 1.450325 H -1.708273 -0.578488 0.363843 Water-30water-NPT-pos-1_06267 FINAL SINGLE POINT ENERGY -76.375910990340 Magnitude (Debye) : 1.93981 O -0.870977 -0.902277 0.711937 H -0.693079 -0.309318 1.447780 H -1.698088 -0.566079 0.382834 Water-30water-NPT-pos-1_06268 FINAL SINGLE POINT ENERGY -76.375608546668 Magnitude (Debye) : 1.95581 O -0.870838 -0.902494 0.714625 H -0.698958 -0.319075 1.450060 H -1.692627 -0.550741 0.400325 Water-30water-NPT-pos-1_06269 FINAL SINGLE POINT ENERGY -76.375401932175 Magnitude (Debye) : 1.97765 O -0.870475 -0.903324 0.717047 H -0.702745 -0.324560 1.460100 H -1.693714 -0.532196 0.414964 Water-30water-NPT-pos-1_06270 FINAL SINGLE POINT ENERGY -76.375076048633 Magnitude (Debye) : 2.00263 O -0.870033 -0.904649 0.719205 H -0.703899 -0.326568 1.477560 H -1.699510 -0.511583 0.426911 Water-30water-NPT-pos-1_06271 FINAL SINGLE POINT ENERGY -76.374183600626 Magnitude (Debye) : 2.02579 O -0.869748 -0.906137 0.721235 H -0.702871 -0.328069 1.499029 H -1.705712 -0.491147 0.437275 Water-30water-NPT-pos-1_06272 FINAL SINGLE POINT ENERGY -76.373056319924 Magnitude (Debye) : 2.04229 O -0.869830 -0.907410 0.723348 H -0.700593 -0.332621 1.519935 H -1.707966 -0.473266 0.447166 Water-30water-NPT-pos-1_06273 FINAL SINGLE POINT ENERGY -76.372533906324 Magnitude (Debye) : 2.04894 O -0.870391 -0.908192 0.725754 H -0.697947 -0.342958 1.536433 H -1.703714 -0.459549 0.457055 Water-30water-NPT-pos-1_06274 FINAL SINGLE POINT ENERGY -76.372995635277 Magnitude (Debye) : 2.04461 O -0.871412 -0.908392 0.728609 H -0.695435 -0.360307 1.546490 H -1.692982 -0.450287 0.466577 Water-30water-NPT-pos-1_06275 FINAL SINGLE POINT ENERGY -76.373995643151 Magnitude (Debye) : 2.03020 O -0.872754 -0.908125 0.731971 H -0.693013 -0.384191 1.550403 H -1.678350 -0.444286 0.474617 Water-30water-NPT-pos-1_06276 FINAL SINGLE POINT ENERGY -76.374785713643 Magnitude (Debye) : 2.00874 O -0.874203 -0.907687 0.735768 H -0.690056 -0.412499 1.550976 H -1.664106 -0.439154 0.479638 Water-30water-NPT-pos-1_06277 FINAL SINGLE POINT ENERGY -76.375161340265 Magnitude (Debye) : 1.98487 O -0.875571 -0.907459 0.739785 H -0.685535 -0.441964 1.553049 H -1.654437 -0.432210 0.480307 Water-30water-NPT-pos-1_06278 FINAL SINGLE POINT ENERGY -76.375507760727 Magnitude (Debye) : 1.96311 O -0.876809 -0.907746 0.743724 H -0.678518 -0.469332 1.561727 H -1.651108 -0.421863 0.476314 Water-30water-NPT-pos-1_06279 FINAL SINGLE POINT ENERGY -76.375881843755 Magnitude (Debye) : 1.94547 O -0.878025 -0.908621 0.747359 H -0.668952 -0.492948 1.579402 H -1.652327 -0.408480 0.468820 Water-30water-NPT-pos-1_06280 FINAL SINGLE POINT ENERGY -76.375727341501 Magnitude (Debye) : 1.93092 O -0.879380 -0.909909 0.750687 H -0.658161 -0.513448 1.603811 H -1.653932 -0.393947 0.460078 Water-30water-NPT-pos-1_06281 FINAL SINGLE POINT ENERGY -76.374934044483 Magnitude (Debye) : 1.91721 O -0.880973 -0.911324 0.753909 H -0.648472 -0.532779 1.629254 H -1.651715 -0.380437 0.452520 Water-30water-NPT-pos-1_06282 FINAL SINGLE POINT ENERGY -76.374240957516 Magnitude (Debye) : 1.90282 O -0.882795 -0.912644 0.757287 H -0.642238 -0.552673 1.649678 H -1.643150 -0.369363 0.447948 Water-30water-NPT-pos-1_06283 FINAL SINGLE POINT ENERGY -76.374358143327 Magnitude (Debye) : 1.88763 O -0.884750 -0.913798 0.761028 H -0.641027 -0.573817 1.661106 H -1.628067 -0.360830 0.447102 Water-30water-NPT-pos-1_06284 FINAL SINGLE POINT ENERGY -76.375148491552 Magnitude (Debye) : 1.87296 O -0.886682 -0.914892 0.765214 H -0.645206 -0.595724 1.662780 H -1.608529 -0.353503 0.449568 Water-30water-NPT-pos-1_06285 FINAL SINGLE POINT ENERGY -76.375823758028 Magnitude (Debye) : 1.86159 O -0.888427 -0.916172 0.769759 H -0.653829 -0.616885 1.657539 H -1.588082 -0.344909 0.454002 Water-30water-NPT-pos-1_06286 FINAL SINGLE POINT ENERGY -76.375881931551 Magnitude (Debye) : 1.85752 O -0.889887 -0.917945 0.774390 H -0.664856 -0.635103 1.651419 H -1.570298 -0.332359 0.458749 Water-30water-NPT-pos-1_06287 FINAL SINGLE POINT ENERGY -76.375726418262 Magnitude (Debye) : 1.86430 O -0.891092 -0.920433 0.778721 H -0.675881 -0.648196 1.651652 H -1.556990 -0.314379 0.462746 Water-30water-NPT-pos-1_06288 FINAL SINGLE POINT ENERGY -76.375850850563 Magnitude (Debye) : 1.88243 O -0.892185 -0.923641 0.782455 H -0.685334 -0.655109 1.662661 H -1.547274 -0.291746 0.466137 Water-30water-NPT-pos-1_06289 FINAL SINGLE POINT ENERGY -76.375796876879 Magnitude (Debye) : 1.90844 O -0.893324 -0.927315 0.785610 H -0.693271 -0.656666 1.682791 H -1.538304 -0.267206 0.470027 Water-30water-NPT-pos-1_06290 FINAL SINGLE POINT ENERGY -76.375075462316 Magnitude (Debye) : 1.93679 O -0.894611 -0.931065 0.788499 H -0.700905 -0.655087 1.705462 H -1.526959 -0.244192 0.475650 Water-30water-NPT-pos-1_06291 FINAL SINGLE POINT ENERGY -76.374220050770 Magnitude (Debye) : 1.96238 O -0.896083 -0.934525 0.791519 H -0.709490 -0.652804 1.723337 H -1.511202 -0.225497 0.483615 Water-30water-NPT-pos-1_06292 FINAL SINGLE POINT ENERGY -76.374052206084 Magnitude (Debye) : 1.98182 O -0.897725 -0.937473 0.794980 H -0.719596 -0.651654 1.731544 H -1.490671 -0.212429 0.493572 Water-30water-NPT-pos-1_06293 FINAL SINGLE POINT ENERGY -76.374608329137 Magnitude (Debye) : 1.99365 O -0.899480 -0.939877 0.799029 H -0.730910 -0.652591 1.728970 H -1.466690 -0.204416 0.504207 Water-30water-NPT-pos-1_06294 FINAL SINGLE POINT ENERGY -76.375119351623 Magnitude (Debye) : 1.99858 O -0.901267 -0.941890 0.803618 H -0.742298 -0.655599 1.718478 H -1.441835 -0.199115 0.513467 Water-30water-NPT-pos-1_06295 FINAL SINGLE POINT ENERGY -76.374962804251 Magnitude (Debye) : 1.99936 O -0.903015 -0.943791 0.808502 H -0.752057 -0.659697 1.706394 H -1.419014 -0.193259 0.519073 Water-30water-NPT-pos-1_06296 FINAL SINGLE POINT ENERGY -76.374558627722 Magnitude (Debye) : 1.99960 O -0.904709 -0.945847 0.813301 H -0.758420 -0.663313 1.700576 H -1.400245 -0.184286 0.519311 Water-30water-NPT-pos-1_06297 FINAL SINGLE POINT ENERGY -76.374678757365 Magnitude (Debye) : 2.00127 O -0.906396 -0.948151 0.817699 H -0.760315 -0.665270 1.706496 H -1.385718 -0.171965 0.513805 Water-30water-NPT-pos-1_06298 FINAL SINGLE POINT ENERGY -76.374983882220 Magnitude (Debye) : 2.00288 O -0.908144 -0.950530 0.821660 H -0.757997 -0.665811 1.723531 H -1.373913 -0.158661 0.503710 Water-30water-NPT-pos-1_06299 FINAL SINGLE POINT ENERGY -76.374692415142 Magnitude (Debye) : 2.00074 O -0.909983 -0.952640 0.825437 H -0.752908 -0.666455 1.745456 H -1.362681 -0.147995 0.491142 Water-30water-NPT-pos-1_06300 FINAL SINGLE POINT ENERGY -76.374053149344 Magnitude (Debye) : 1.99155 O -0.911885 -0.954158 0.829369 H -0.746917 -0.668873 1.764516 H -1.350382 -0.143052 0.478303 Water-30water-NPT-pos-1_06301 FINAL SINGLE POINT ENERGY -76.373969067054 Magnitude (Debye) : 1.97397 O -0.913778 -0.954922 0.833716 H -0.741616 -0.674002 1.774981 H -1.336473 -0.145184 0.466794 Water-30water-NPT-pos-1_06302 FINAL SINGLE POINT ENERGY -76.374746498896 Magnitude (Debye) : 1.94880 O -0.915563 -0.954983 0.838582 H -0.737927 -0.681766 1.774713 H -1.321607 -0.153569 0.457236 Water-30water-NPT-pos-1_06303 FINAL SINGLE POINT ENERGY -76.375745161715 Magnitude (Debye) : 1.91895 O -0.917138 -0.954593 0.843897 H -0.735949 -0.691099 1.765503 H -1.307397 -0.165386 0.449191 Water-30water-NPT-pos-1_06304 FINAL SINGLE POINT ENERGY -76.376094496213 Magnitude (Debye) : 1.88931 O -0.918425 -0.954134 0.849411 H -0.734936 -0.700073 1.752806 H -1.295892 -0.176688 0.441456 Water-30water-NPT-pos-1_06305 FINAL SINGLE POINT ENERGY -76.375805321012 Magnitude (Debye) : 1.86577 O -0.919404 -0.953987 0.854720 H -0.733544 -0.706272 1.744307 H -1.288782 -0.183996 0.432845 Water-30water-NPT-pos-1_06306 FINAL SINGLE POINT ENERGY -76.375667864151 Magnitude (Debye) : 1.85272 O -0.920116 -0.954372 0.859431 H -0.730565 -0.707669 1.746406 H -1.286640 -0.185969 0.423206 Water-30water-NPT-pos-1_06307 FINAL SINGLE POINT ENERGY -76.375722806517 Magnitude (Debye) : 1.85064 O -0.920606 -0.955236 0.863396 H -0.725895 -0.703705 1.759954 H -1.288734 -0.183926 0.413896 Water-30water-NPT-pos-1_06308 FINAL SINGLE POINT ENERGY -76.375226635822 Magnitude (Debye) : 1.85649 O -0.920880 -0.956310 0.866793 H -0.720782 -0.695528 1.779555 H -1.293566 -0.180801 0.407234 Water-30water-NPT-pos-1_06309 FINAL SINGLE POINT ENERGY -76.374247334749 Magnitude (Debye) : 1.86626 O -0.920907 -0.957263 0.869962 H -0.717018 -0.685134 1.797329 H -1.299655 -0.179531 0.405424 Water-30water-NPT-pos-1_06310 FINAL SINGLE POINT ENERGY -76.373720637733 Magnitude (Debye) : 1.87686 O -0.920652 -0.957848 0.873210 H -0.715981 -0.674399 1.806950 H -1.306084 -0.181892 0.409700 Water-30water-NPT-pos-1_06311 FINAL SINGLE POINT ENERGY -76.374225854329 Magnitude (Debye) : 1.88668 O -0.920100 -0.957973 0.876723 H -0.718165 -0.664588 1.805535 H -1.312726 -0.188001 0.419951 Water-30water-NPT-pos-1_06312 FINAL SINGLE POINT ENERGY -76.375333309551 Magnitude (Debye) : 1.89559 O -0.919254 -0.957710 0.880532 H -0.723057 -0.656137 1.794067 H -1.320242 -0.196368 0.434753 Water-30water-NPT-pos-1_06313 FINAL SINGLE POINT ENERGY -76.376058542515 Magnitude (Debye) : 1.90502 O -0.918143 -0.957263 0.884496 H -0.729190 -0.648522 1.777217 H -1.329869 -0.204434 0.451784 Water-30water-NPT-pos-1_06314 FINAL SINGLE POINT ENERGY -76.375974404089 Magnitude (Debye) : 1.91745 O -0.916830 -0.956886 0.888306 H -0.734428 -0.640340 1.762342 H -1.342905 -0.209665 0.468601 Water-30water-NPT-pos-1_06315 FINAL SINGLE POINT ENERGY -76.375700130034 Magnitude (Debye) : 1.93470 O -0.915410 -0.956754 0.891606 H -0.736652 -0.630028 1.756643 H -1.359983 -0.210882 0.483569 Water-30water-NPT-pos-1_06316 FINAL SINGLE POINT ENERGY -76.375681184387 Magnitude (Debye) : 1.95580 O -0.913987 -0.956824 0.894219 H -0.734724 -0.617247 1.762962 H -1.380530 -0.209008 0.496418 Water-30water-NPT-pos-1_06317 FINAL SINGLE POINT ENERGY -76.375341947069 Magnitude (Debye) : 1.97665 O -0.912634 -0.956813 0.896289 H -0.728944 -0.603711 1.777836 H -1.402882 -0.206611 0.508012 Water-30water-NPT-pos-1_06318 FINAL SINGLE POINT ENERGY -76.374408772448 Magnitude (Debye) : 1.99214 O -0.911388 -0.956335 0.898165 H -0.720546 -0.592365 1.794132 H -1.424966 -0.206644 0.519583 Water-30water-NPT-pos-1_06319 FINAL SINGLE POINT ENERGY -76.373614680486 Magnitude (Debye) : 1.99834 O -0.910266 -0.955076 0.900192 H -0.710857 -0.585885 1.805136 H -1.445101 -0.211235 0.532039 Water-30water-NPT-pos-1_06320 FINAL SINGLE POINT ENERGY -76.373756083453 Magnitude (Debye) : 1.99345 O -0.909263 -0.952902 0.902594 H -0.700773 -0.585762 1.806932 H -1.462546 -0.221024 0.545625 Water-30water-NPT-pos-1_06321 FINAL SINGLE POINT ENERGY -76.374757237078 Magnitude (Debye) : 1.97778 O -0.908355 -0.949887 0.905425 H -0.690518 -0.592015 1.799168 H -1.477722 -0.235031 0.559892 Water-30water-NPT-pos-1_06322 FINAL SINGLE POINT ENERGY -76.375737032915 Magnitude (Debye) : 1.95381 O -0.907505 -0.946286 0.908545 H -0.679511 -0.603169 1.785123 H -1.492112 -0.250968 0.573912 Water-30water-NPT-pos-1_06323 FINAL SINGLE POINT ENERGY -76.375980680159 Magnitude (Debye) : 1.92609 O -0.906687 -0.942461 0.911622 H -0.666373 -0.616509 1.771103 H -1.507741 -0.266023 0.586720 Water-30water-NPT-pos-1_06324 FINAL SINGLE POINT ENERGY -76.375822212968 Magnitude (Debye) : 1.89999 O -0.905914 -0.938754 0.914229 H -0.649360 -0.628947 1.764267 H -1.526255 -0.277963 0.597911 Water-30water-NPT-pos-1_06325 FINAL SINGLE POINT ENERGY -76.375861069605 Magnitude (Debye) : 1.87928 O -0.905223 -0.935332 0.916072 H -0.627534 -0.638525 1.768574 H -1.547976 -0.286048 0.608091 Water-30water-NPT-pos-1_06326 FINAL SINGLE POINT ENERGY -76.375657537016 Magnitude (Debye) : 1.86449 O -0.904622 -0.932126 0.917184 H -0.601959 -0.645397 1.781750 H -1.571607 -0.291145 0.618822 Water-30water-NPT-pos-1_06327 FINAL SINGLE POINT ENERGY -76.374655467922 Magnitude (Debye) : 1.85388 O -0.904062 -0.928919 0.917866 H -0.575538 -0.651156 1.796863 H -1.594818 -0.295010 0.632045 Water-30water-NPT-pos-1_06328 FINAL SINGLE POINT ENERGY -76.373450982457 Magnitude (Debye) : 1.84538 O -0.903473 -0.925504 0.918464 H -0.551637 -0.657424 1.806633 H -1.615241 -0.299352 0.649387 Water-30water-NPT-pos-1_06329 FINAL SINGLE POINT ENERGY -76.373084086699 Magnitude (Debye) : 1.83785 O -0.902795 -0.921774 0.919206 H -0.532777 -0.665048 1.806473 H -1.631300 -0.305175 0.671741 Water-30water-NPT-pos-1_06330 FINAL SINGLE POINT ENERGY -76.373832446518 Magnitude (Debye) : 1.83141 O -0.901996 -0.917755 0.920151 H -0.519908 -0.673921 1.795549 H -1.642667 -0.312514 0.699178 Water-30water-NPT-pos-1_06331 FINAL SINGLE POINT ENERGY -76.374927470226 Magnitude (Debye) : 1.82747 O -0.901089 -0.913585 0.921161 H -0.512083 -0.683046 1.776869 H -1.650341 -0.320462 0.731080 Water-30water-NPT-pos-1_06332 FINAL SINGLE POINT ENERGY -76.375415136745 Magnitude (Debye) : 1.82885 O -0.900140 -0.909480 0.921918 H -0.506459 -0.690746 1.756766 H -1.656353 -0.327475 0.766418 Water-30water-NPT-pos-1_06333 FINAL SINGLE POINT ENERGY -76.375386997708 Magnitude (Debye) : 1.83890 O -0.899262 -0.905655 0.922011 H -0.499081 -0.695192 1.742939 H -1.663020 -0.331961 0.804100 Water-30water-NPT-pos-1_06334 FINAL SINGLE POINT ENERGY -76.375640810195 Magnitude (Debye) : 1.85941 O -0.898553 -0.902224 0.921182 H -0.486910 -0.695379 1.740414 H -1.671867 -0.333064 0.843275 Water-30water-NPT-pos-1_06335 FINAL SINGLE POINT ENERGY -76.375920689886 Magnitude (Debye) : 1.88860 O -0.898021 -0.899119 0.919543 H -0.469908 -0.691910 1.747914 H -1.682739 -0.331209 0.883369 Water-30water-NPT-pos-1_06336 FINAL SINGLE POINT ENERGY -76.375406218062 Magnitude (Debye) : 1.92129 O -0.897591 -0.896116 0.917539 H -0.450866 -0.686669 1.758860 H -1.693795 -0.328029 0.923820 Water-30water-NPT-pos-1_06337 FINAL SINGLE POINT ENERGY -76.374337296044 Magnitude (Debye) : 1.95144 O -0.897195 -0.892948 0.915687 H -0.433287 -0.681755 1.765737 H -1.702421 -0.325677 0.963807 Water-30water-NPT-pos-1_06338 FINAL SINGLE POINT ENERGY -76.373734446244 Magnitude (Debye) : 1.97427 O -0.896814 -0.889406 0.914380 H -0.419576 -0.678701 1.763400 H -1.706424 -0.326005 1.002230 Water-30water-NPT-pos-1_06339 FINAL SINGLE POINT ENERGY -76.374110087220 Magnitude (Debye) : 1.98710 O -0.896479 -0.885399 0.913801 H -0.410256 -0.678197 1.750226 H -1.704897 -0.329976 1.037913 Water-30water-NPT-pos-1_06340 FINAL SINGLE POINT ENERGY -76.374942674428 Magnitude (Debye) : 1.98947 O -0.896259 -0.880962 0.913892 H -0.403717 -0.680046 1.728223 H -1.698634 -0.337372 1.069925 Water-30water-NPT-pos-1_06341 FINAL SINGLE POINT ENERGY -76.375294895381 Magnitude (Debye) : 1.98335 O -0.896250 -0.876253 0.914363 H -0.396307 -0.683237 1.702608 H -1.690067 -0.346834 1.097815 Water-30water-NPT-pos-1_06342 FINAL SINGLE POINT ENERGY -76.375121192230 Magnitude (Debye) : 1.97274 O -0.896558 -0.871502 0.914780 H -0.383191 -0.686295 1.680211 H -1.682663 -0.356239 1.121733 Water-30water-NPT-pos-1_06343 FINAL SINGLE POINT ENERGY -76.375296212310 Magnitude (Debye) : 1.96181 O -0.897221 -0.866912 0.914792 H -0.360662 -0.688074 1.665977 H -1.679678 -0.363493 1.142288 Water-30water-NPT-pos-1_06344 FINAL SINGLE POINT ENERGY -76.375825054293 Magnitude (Debye) : 1.95206 O -0.898126 -0.862553 0.914379 H -0.328944 -0.688529 1.659454 H -1.682623 -0.367463 1.160165 Water-30water-NPT-pos-1_06345 FINAL SINGLE POINT ENERGY -76.375744742212 Magnitude (Debye) : 1.94152 O -0.899045 -0.858343 0.913850 H -0.292548 -0.688596 1.655281 H -1.690424 -0.368474 1.175689 Water-30water-NPT-pos-1_06346 FINAL SINGLE POINT ENERGY -76.374904550626 Magnitude (Debye) : 1.92684 O -0.899768 -0.854129 0.913608 H -0.257683 -0.689337 1.647112 H -1.699981 -0.367955 1.188700 Water-30water-NPT-pos-1_06347 FINAL SINGLE POINT ENERGY -76.374180112262 Magnitude (Debye) : 1.90570 O -0.900193 -0.849779 0.913935 H -0.229477 -0.691318 1.630782 H -1.707662 -0.367566 1.198825 Water-30water-NPT-pos-1_06348 FINAL SINGLE POINT ENERGY -76.374270305934 Magnitude (Debye) : 1.87780 O -0.900334 -0.845239 0.914899 H -0.210480 -0.694433 1.605371 H -1.710744 -0.368403 1.205891 Water-30water-NPT-pos-1_06349 FINAL SINGLE POINT ENERGY -76.374862989591 Magnitude (Debye) : 1.84499 O -0.900312 -0.840557 0.916342 H -0.200029 -0.697952 1.573169 H -1.708220 -0.370586 1.210200 Water-30water-NPT-pos-1_06350 FINAL SINGLE POINT ENERGY -76.375033893711 Magnitude (Debye) : 1.81115 O -0.900336 -0.835878 0.917902 H -0.194143 -0.700643 1.539168 H -1.701018 -0.373173 1.212628 Water-30water-NPT-pos-1_06351 FINAL SINGLE POINT ENERGY -76.374546135015 Magnitude (Debye) : 1.78192 O -0.900659 -0.831411 0.919107 H -0.186563 -0.701057 1.509666 H -1.691696 -0.374348 1.214535 Water-30water-NPT-pos-1_06352 FINAL SINGLE POINT ENERGY -76.374235833420 Magnitude (Debye) : 1.76297 O -0.901423 -0.827365 0.919567 H -0.171925 -0.698082 1.489413 H -1.683522 -0.371922 1.217465 Water-30water-NPT-pos-1_06353 FINAL SINGLE POINT ENERGY -76.374356766680 Magnitude (Debye) : 1.75733 O -0.902502 -0.823858 0.919185 H -0.149811 -0.691523 1.478744 H -1.678914 -0.364181 1.222618 Water-30water-NPT-pos-1_06354 FINAL SINGLE POINT ENERGY -76.374167715027 Magnitude (Debye) : 1.76370 O -0.903560 -0.820863 0.918179 H -0.125312 -0.682114 1.473857 H -1.677941 -0.350760 1.230246 Water-30water-NPT-pos-1_06355 FINAL SINGLE POINT ENERGY -76.373466812644 Magnitude (Debye) : 1.77784 O -0.904296 -0.818226 0.916904 H -0.105389 -0.670963 1.469860 H -1.678134 -0.332906 1.239436 Water-30water-NPT-pos-1_06356 FINAL SINGLE POINT ENERGY -76.372980673995 Magnitude (Debye) : 1.79544 O -0.904602 -0.815740 0.915677 H -0.095194 -0.659040 1.463247 H -1.675815 -0.312879 1.248495 Water-30water-NPT-pos-1_06357 FINAL SINGLE POINT ENERGY -76.373369416007 Magnitude (Debye) : 1.81368 O -0.904551 -0.813220 0.914687 H -0.096463 -0.646933 1.452725 H -1.667869 -0.292964 1.255656 Water-30water-NPT-pos-1_06358 FINAL SINGLE POINT ENERGY -76.374454537561 Magnitude (Debye) : 1.83135 O -0.904351 -0.810566 0.913961 H -0.107219 -0.634727 1.439213 H -1.652941 -0.274663 1.259652 Water-30water-NPT-pos-1_06359 FINAL SINGLE POINT ENERGY -76.375392668081 Magnitude (Debye) : 1.84876 O -0.904290 -0.807793 0.913363 H -0.122133 -0.621949 1.425526 H -1.631915 -0.258240 1.260034 Water-30water-NPT-pos-1_06360 FINAL SINGLE POINT ENERGY -76.375715925404 Magnitude (Debye) : 1.86768 O -0.904641 -0.805029 0.912647 H -0.133999 -0.607728 1.415422 H -1.607781 -0.242557 1.257243 Water-30water-NPT-pos-1_06361 FINAL SINGLE POINT ENERGY -76.375844039894 Magnitude (Debye) : 1.89030 O -0.905505 -0.802458 0.911583 H -0.136983 -0.591416 1.411635 H -1.584837 -0.225367 1.252376 Water-30water-NPT-pos-1_06362 FINAL SINGLE POINT ENERGY -76.376016870373 Magnitude (Debye) : 1.91691 O -0.906680 -0.800198 0.910132 H -0.130165 -0.573469 1.413819 H -1.567059 -0.204359 1.246542 Water-30water-NPT-pos-1_06363 FINAL SINGLE POINT ENERGY -76.375809202448 Magnitude (Debye) : 1.94435 O -0.907772 -0.798196 0.908495 H -0.117789 -0.555639 1.418593 H -1.556195 -0.178737 1.239956 Water-30water-NPT-pos-1_06364 FINAL SINGLE POINT ENERGY -76.375052191142 Magnitude (Debye) : 1.96738 O -0.908454 -0.796214 0.907007 H -0.106008 -0.540175 1.421689 H -1.551037 -0.150165 1.231554 Water-30water-NPT-pos-1_06365 FINAL SINGLE POINT ENERGY -76.374276299162 Magnitude (Debye) : 1.98123 O -0.908600 -0.793934 0.905975 H -0.099646 -0.528898 1.419952 H -1.548529 -0.122101 1.219550 Water-30water-NPT-pos-1_06366 FINAL SINGLE POINT ENERGY -76.374167294288 Magnitude (Debye) : 1.98312 O -0.908274 -0.791089 0.905574 H -0.100680 -0.522666 1.412201 H -1.545586 -0.098152 1.202389 Water-30water-NPT-pos-1_06367 FINAL SINGLE POINT ENERGY -76.374794050424 Magnitude (Debye) : 1.97266 O -0.907673 -0.787559 0.905793 H -0.107880 -0.521184 1.399352 H -1.540362 -0.080642 1.179385 Water-30water-NPT-pos-1_06368 FINAL SINGLE POINT ENERGY -76.375513556017 Magnitude (Debye) : 1.95178 O -0.907075 -0.783421 0.906445 H -0.117056 -0.523036 1.384197 H -1.532748 -0.069862 1.150887 Water-30water-NPT-pos-1_06369 FINAL SINGLE POINT ENERGY -76.375815034211 Magnitude (Debye) : 1.92460 O -0.906767 -0.778932 0.907221 H -0.122230 -0.526067 1.370632 H -1.524333 -0.063924 1.118117 Water-30water-NPT-pos-1_06370 FINAL SINGLE POINT ENERGY -76.375907038449 Magnitude (Debye) : 1.89646 O -0.906900 -0.774448 0.907819 H -0.118370 -0.528279 1.362005 H -1.517875 -0.059237 1.082757 Water-30water-NPT-pos-1_06371 FINAL SINGLE POINT ENERGY -76.375999773325 Magnitude (Debye) : 1.87165 O -0.907345 -0.770270 0.908094 H -0.104787 -0.528840 1.359198 H -1.516040 -0.051861 1.046350 Water-30water-NPT-pos-1_06372 FINAL SINGLE POINT ENERGY -76.375679982102 Magnitude (Debye) : 1.85141 O -0.907759 -0.766509 0.908114 H -0.085952 -0.528243 1.360307 H -1.519663 -0.039565 1.009768 Water-30water-NPT-pos-1_06373 FINAL SINGLE POINT ENERGY -76.374655174195 Magnitude (Debye) : 1.83431 O -0.907819 -0.763055 0.908056 H -0.068680 -0.527464 1.362253 H -1.526802 -0.023176 0.973227 Water-30water-NPT-pos-1_06374 FINAL SINGLE POINT ENERGY -76.373360168510 Magnitude (Debye) : 1.81843 O -0.907395 -0.759664 0.908070 H -0.058704 -0.527119 1.362528 H -1.533561 -0.005920 0.936767 Water-30water-NPT-pos-1_06375 FINAL SINGLE POINT ENERGY -76.372605703719 Magnitude (Debye) : 1.80298 O -0.906558 -0.756104 0.908201 H -0.058819 -0.527136 1.360042 H -1.535925 0.008507 0.900672 Water-30water-NPT-pos-1_06376 FINAL SINGLE POINT ENERGY -76.372755126564 Magnitude (Debye) : 1.78852 O -0.905520 -0.752259 0.908378 H -0.068356 -0.526751 1.355302 H -1.531189 0.017571 0.865503 Water-30water-NPT-pos-1_06377 FINAL SINGLE POINT ENERGY -76.373423666274 Magnitude (Debye) : 1.77671 O -0.904577 -0.748172 0.908439 H -0.083400 -0.524611 1.350325 H -1.518608 0.020694 0.831901 Water-30water-NPT-pos-1_06378 FINAL SINGLE POINT ENERGY -76.374041486025 Magnitude (Debye) : 1.77025 O -0.904029 -0.744046 0.908175 H -0.097919 -0.519056 1.348143 H -1.499519 0.019495 0.800276 Water-30water-NPT-pos-1_06379 FINAL SINGLE POINT ENERGY -76.374519755507 Magnitude (Debye) : 1.77248 O -0.904026 -0.740194 0.907425 H -0.106387 -0.508736 1.351550 H -1.477023 0.017587 0.770537 Water-30water-NPT-pos-1_06380 FINAL SINGLE POINT ENERGY -76.374951749809 Magnitude (Debye) : 1.78589 O -0.904420 -0.736920 0.906186 H -0.107102 -0.493443 1.361375 H -1.454989 0.019593 0.742027 Water-30water-NPT-pos-1_06381 FINAL SINGLE POINT ENERGY -76.375171318519 Magnitude (Debye) : 1.80974 O -0.904811 -0.734365 0.904629 H -0.103253 -0.474448 1.375790 H -1.436283 0.029017 0.713901 Water-30water-NPT-pos-1_06382 FINAL SINGLE POINT ENERGY -76.374973280379 Magnitude (Debye) : 1.83993 O -0.904803 -0.732394 0.902986 H -0.100508 -0.453938 1.391456 H -1.421186 0.045921 0.685886 Water-30water-NPT-pos-1_06383 FINAL SINGLE POINT ENERGY -76.374455578934 Magnitude (Debye) : 1.87112 O -0.904208 -0.730631 0.901410 H -0.103804 -0.434142 1.405234 H -1.407524 0.066599 0.658711 Water-30water-NPT-pos-1_06384 FINAL SINGLE POINT ENERGY -76.374115739445 Magnitude (Debye) : 1.89885 O -0.903046 -0.728631 0.899932 H -0.115569 -0.416681 1.415302 H -1.392379 0.085643 0.633762 Water-30water-NPT-pos-1_06385 FINAL SINGLE POINT ENERGY -76.374398639051 Magnitude (Debye) : 1.92031 O -0.901473 -0.726059 0.898485 H -0.135300 -0.402253 1.421592 H -1.373723 0.098443 0.612319 Water-30water-NPT-pos-1_06386 FINAL SINGLE POINT ENERGY -76.375135210090 Magnitude (Debye) : 1.93447 O -0.899714 -0.722788 0.896935 H -0.159832 -0.390501 1.425872 H -1.351160 0.102732 0.594920 Water-30water-NPT-pos-1_06387 FINAL SINGLE POINT ENERGY -76.375707683975 Magnitude (Debye) : 1.94224 O -0.897999 -0.718939 0.895128 H -0.184227 -0.380178 1.431377 H -1.326026 0.099222 0.580977 Water-30water-NPT-pos-1_06388 FINAL SINGLE POINT ENERGY -76.375793761166 Magnitude (Debye) : 1.94634 O -0.896457 -0.714832 0.892966 H -0.203624 -0.369820 1.441649 H -1.301120 0.091573 0.568657 Water-30water-NPT-pos-1_06389 FINAL SINGLE POINT ENERGY -76.375616258028 Magnitude (Debye) : 1.94993 O -0.895012 -0.710857 0.890501 H -0.215709 -0.358837 1.458624 H -1.279912 0.085402 0.555220 Water-30water-NPT-pos-1_06390 FINAL SINGLE POINT ENERGY -76.375518447166 Magnitude (Debye) : 1.95425 O -0.893392 -0.707276 0.887955 H -0.221980 -0.348190 1.481238 H -1.265083 0.085708 0.538131 Water-30water-NPT-pos-1_06391 FINAL SINGLE POINT ENERGY -76.375416493800 Magnitude (Debye) : 1.95746 O -0.891307 -0.704042 0.885584 H -0.226473 -0.339873 1.505961 H -1.256999 0.093632 0.516646 Water-30water-NPT-pos-1_06392 FINAL SINGLE POINT ENERGY -76.375013056072 Magnitude (Debye) : 1.95591 O -0.888624 -0.700817 0.883522 H -0.233333 -0.335740 1.528670 H -1.253538 0.105584 0.492459 Water-30water-NPT-pos-1_06393 FINAL SINGLE POINT ENERGY -76.374530711261 Magnitude (Debye) : 1.94662 O -0.885380 -0.697185 0.881748 H -0.245100 -0.336670 1.546318 H -1.251489 0.115764 0.468691 Water-30water-NPT-pos-1_06394 FINAL SINGLE POINT ENERGY -76.374544269711 Magnitude (Debye) : 1.92849 O -0.881731 -0.692863 0.880122 H -0.262109 -0.342267 1.557855 H -1.248099 0.119331 0.448318 Water-30water-NPT-pos-1_06395 FINAL SINGLE POINT ENERGY -76.375117643643 Magnitude (Debye) : 1.90254 O -0.877888 -0.687818 0.878446 H -0.282553 -0.350911 1.564569 H -1.241883 0.114162 0.433093 Water-30water-NPT-pos-1_06396 FINAL SINGLE POINT ENERGY -76.375682119758 Magnitude (Debye) : 1.87184 O -0.874071 -0.682275 0.876502 H -0.303046 -0.360095 1.569842 H -1.232875 0.101363 0.423041 Water-30water-NPT-pos-1_06397 FINAL SINGLE POINT ENERGY -76.375703009594 Magnitude (Debye) : 1.84146 O -0.870422 -0.676667 0.874141 H -0.319909 -0.367168 1.577906 H -1.222608 0.085139 0.416317 Water-30water-NPT-pos-1_06398 FINAL SINGLE POINT ENERGY -76.375315952846 Magnitude (Debye) : 1.81725 O -0.866915 -0.671500 0.871399 H -0.331041 -0.370385 1.591516 H -1.213689 0.071802 0.409638 Water-30water-NPT-pos-1_06399 FINAL SINGLE POINT ENERGY -76.375005864672 Magnitude (Debye) : 1.80319 O -0.863354 -0.667152 0.868523 H -0.337180 -0.369587 1.609935 H -1.208576 0.067197 0.399828 Water-30water-NPT-pos-1_06400 FINAL SINGLE POINT ENERGY -76.374825505005 Magnitude (Debye) : 1.79923 O -0.859520 -0.663677 0.865807 H -0.341243 -0.365848 1.629285 H -1.207892 0.073213 0.386131 Water-30water-NPT-pos-1_06401 FINAL SINGLE POINT ENERGY -76.374353018832 Magnitude (Debye) : 1.80236 O -0.855329 -0.660780 0.863386 H -0.346470 -0.360542 1.644839 H -1.209832 0.086549 0.371140 Water-30water-NPT-pos-1_06402 FINAL SINGLE POINT ENERGY -76.373738516546 Magnitude (Debye) : 1.80919 O -0.850844 -0.658018 0.861202 H -0.354984 -0.354633 1.653195 H -1.211387 0.101219 0.359144 Water-30water-NPT-pos-1_06403 FINAL SINGLE POINT ENERGY -76.373678277513 Magnitude (Debye) : 1.81743 O -0.846207 -0.655033 0.859087 H -0.367228 -0.348385 1.653400 H -1.209983 0.111902 0.353762 Water-30water-NPT-pos-1_06404 FINAL SINGLE POINT ENERGY -76.374407316839 Magnitude (Debye) : 1.82615 O -0.841581 -0.651666 0.856830 H -0.381998 -0.341304 1.647222 H -1.204403 0.115800 0.356578 Water-30water-NPT-pos-1_06405 FINAL SINGLE POINT ENERGY -76.375356219263 Magnitude (Debye) : 1.83593 O -0.837097 -0.648001 0.854242 H -0.396859 -0.332293 1.638693 H -1.195083 0.113257 0.366728 Water-30water-NPT-pos-1_06406 FINAL SINGLE POINT ENERGY -76.375788196333 Magnitude (Debye) : 1.84894 O -0.832803 -0.644330 0.851233 H -0.409072 -0.320123 1.632662 H -1.184118 0.107784 0.380992 Water-30water-NPT-pos-1_06407 FINAL SINGLE POINT ENERGY -76.375689469972 Magnitude (Debye) : 1.86801 O -0.828601 -0.641051 0.847912 H -0.416897 -0.304264 1.632401 H -1.174797 0.105211 0.394578 Water-30water-NPT-pos-1_06408 FINAL SINGLE POINT ENERGY -76.375664312819 Magnitude (Debye) : 1.89401 O -0.824284 -0.638453 0.844585 H -0.420509 -0.285579 1.637698 H -1.170225 0.111003 0.403090 Water-30water-NPT-pos-1_06409 FINAL SINGLE POINT ENERGY -76.375799693043 Magnitude (Debye) : 1.92404 O -0.819679 -0.636479 0.841572 H -0.421632 -0.266183 1.645196 H -1.171403 0.126333 0.405025 Water-30water-NPT-pos-1_06410 FINAL SINGLE POINT ENERGY -76.375453703333 Magnitude (Debye) : 1.95256 O -0.814768 -0.634696 0.839029 H -0.422339 -0.248570 1.650551 H -1.176573 0.146739 0.402385 Water-30water-NPT-pos-1_06411 FINAL SINGLE POINT ENERGY -76.374681797053 Magnitude (Debye) : 1.97411 O -0.809662 -0.632537 0.836936 H -0.424015 -0.234711 1.650532 H -1.182586 0.165083 0.398708 Water-30water-NPT-pos-1_06412 FINAL SINGLE POINT ENERGY -76.374300323229 Magnitude (Debye) : 1.98511 O -0.804525 -0.629570 0.835177 H -0.426908 -0.225514 1.644141 H -1.186665 0.175324 0.396848 Water-30water-NPT-pos-1_06413 FINAL SINGLE POINT ENERGY -76.374708375349 Magnitude (Debye) : 1.98430 O -0.799512 -0.625638 0.833584 H -0.430092 -0.220602 1.632911 H -1.187374 0.174502 0.397946 Water-30water-NPT-pos-1_06414 FINAL SINGLE POINT ENERGY -76.375410222907 Magnitude (Debye) : 1.97289 O -0.794732 -0.620887 0.831983 H -0.431716 -0.218399 1.620501 H -1.184978 0.163295 0.401205 Water-30water-NPT-pos-1_06415 FINAL SINGLE POINT ENERGY -76.375673568355 Magnitude (Debye) : 1.95453 O -0.790198 -0.615725 0.830268 H -0.429622 -0.216676 1.611407 H -1.181528 0.145923 0.404008 Water-30water-NPT-pos-1_06416 FINAL SINGLE POINT ENERGY -76.375509796751 Magnitude (Debye) : 1.93441 O -0.785790 -0.610694 0.828495 H -0.422348 -0.213585 1.608778 H -1.180446 0.129110 0.402515 Water-30water-NPT-pos-1_06417 FINAL SINGLE POINT ENERGY -76.375605001054 Magnitude (Debye) : 1.91666 O -0.781293 -0.606226 0.826905 H -0.410050 -0.208606 1.612444 H -1.185043 0.119139 0.393333 Water-30water-NPT-pos-1_06418 FINAL SINGLE POINT ENERGY -76.375922640166 Magnitude (Debye) : 1.90190 O -0.776542 -0.602389 0.825760 H -0.394522 -0.202556 1.618941 H -1.196222 0.117826 0.375938 Water-30water-NPT-pos-1_06419 FINAL SINGLE POINT ENERGY -76.375562094128 Magnitude (Debye) : 1.88770 O -0.771544 -0.598873 0.825157 H -0.378267 -0.196736 1.623514 H -1.211524 0.121374 0.353546 Water-30water-NPT-pos-1_06420 FINAL SINGLE POINT ENERGY -76.374493259394 Magnitude (Debye) : 1.87135 O -0.766445 -0.595238 0.825006 H -0.363403 -0.192047 1.622341 H -1.226708 0.123576 0.331263 Water-30water-NPT-pos-1_06421 FINAL SINGLE POINT ENERGY -76.373688679366 Magnitude (Debye) : 1.85153 O -0.761438 -0.591176 0.825108 H -0.350976 -0.188506 1.613817 H -1.237935 0.119454 0.313638 Water-30water-NPT-pos-1_06422 FINAL SINGLE POINT ENERGY -76.373793566567 Magnitude (Debye) : 1.82865 O -0.756696 -0.586620 0.825229 H -0.340713 -0.185105 1.598900 H -1.243002 0.106870 0.303308 Water-30water-NPT-pos-1_06423 FINAL SINGLE POINT ENERGY -76.374456371558 Magnitude (Debye) : 1.80474 O -0.752336 -0.581756 0.825159 H -0.331136 -0.179933 1.580736 H -1.241834 0.086780 0.300474 Water-30water-NPT-pos-1_06424 FINAL SINGLE POINT ENERGY -76.374803376234 Magnitude (Debye) : 1.78371 O -0.748361 -0.576978 0.824797 H -0.320134 -0.170706 1.563423 H -1.236703 0.063077 0.302759 Water-30water-NPT-pos-1_06425 FINAL SINGLE POINT ENERGY -76.374530161799 Magnitude (Debye) : 1.77078 O -0.744609 -0.572783 0.824258 H -0.306074 -0.155760 1.549953 H -1.231978 0.041871 0.305572 Water-30water-NPT-pos-1_06426 FINAL SINGLE POINT ENERGY -76.374328257952 Magnitude (Debye) : 1.77001 O -0.740779 -0.569574 0.823868 H -0.288919 -0.135008 1.540430 H -1.232553 0.029296 0.303901 Water-30water-NPT-pos-1_06427 FINAL SINGLE POINT ENERGY -76.374629426585 Magnitude (Debye) : 1.78157 O -0.736620 -0.567422 0.823945 H -0.270389 -0.110065 1.532133 H -1.240778 0.027901 0.295597 Water-30water-NPT-pos-1_06428 FINAL SINGLE POINT ENERGY -76.374626083380 Magnitude (Debye) : 1.80192 O -0.732116 -0.566006 0.824567 H -0.252983 -0.083432 1.521313 H -1.254564 0.034869 0.283273 Water-30water-NPT-pos-1_06429 FINAL SINGLE POINT ENERGY -76.373928613396 Magnitude (Debye) : 1.82629 O -0.727456 -0.564817 0.825575 H -0.238778 -0.057497 1.505066 H -1.269067 0.044384 0.272309 Water-30water-NPT-pos-1_06430 FINAL SINGLE POINT ENERGY -76.373373707273 Magnitude (Debye) : 1.85055 O -0.722892 -0.563421 0.826728 H -0.228663 -0.033833 1.482319 H -1.279659 0.051053 0.267573 Water-30water-NPT-pos-1_06431 FINAL SINGLE POINT ENERGY -76.373774350598 Magnitude (Debye) : 1.87190 O -0.718648 -0.561599 0.827800 H -0.222081 -0.012796 1.454010 H -1.283616 0.051605 0.271657 Water-30water-NPT-pos-1_06432 FINAL SINGLE POINT ENERGY -76.374947756877 Magnitude (Debye) : 1.88917 O -0.714870 -0.559366 0.828643 H -0.217140 0.006543 1.422708 H -1.280690 0.045278 0.284438 Water-30water-NPT-pos-1_06433 FINAL SINGLE POINT ENERGY -76.375919986191 Magnitude (Debye) : 1.90305 O -0.711573 -0.556955 0.829236 H -0.211193 0.025920 1.391683 H -1.273333 0.033884 0.303133 Water-30water-NPT-pos-1_06434 FINAL SINGLE POINT ENERGY -76.375956458724 Magnitude (Debye) : 1.91603 O -0.708586 -0.554727 0.829742 H -0.201896 0.046796 1.363561 H -1.266572 0.021583 0.322717 Water-30water-NPT-pos-1_06435 FINAL SINGLE POINT ENERGY -76.375543229327 Magnitude (Debye) : 1.93063 O -0.705563 -0.553013 0.830487 H -0.188350 0.069130 1.339176 H -1.266662 0.013545 0.337442 Water-30water-NPT-pos-1_06436 FINAL SINGLE POINT ENERGY -76.375587538133 Magnitude (Debye) : 1.94702 O -0.702177 -0.551894 0.831762 H -0.171486 0.091019 1.317495 H -1.277818 0.012852 0.343851 Water-30water-NPT-pos-1_06437 FINAL SINGLE POINT ENERGY -76.375616043890 Magnitude (Debye) : 1.96210 O -0.698352 -0.551088 0.833617 H -0.153378 0.109590 1.296573 H -1.299133 0.017864 0.343149 Water-30water-NPT-pos-1_06438 FINAL SINGLE POINT ENERGY -76.374813192104 Magnitude (Debye) : 1.97138 O -0.694291 -0.550112 0.835857 H -0.136094 0.122348 1.274707 H -1.325343 0.023436 0.339998 Water-30water-NPT-pos-1_06439 FINAL SINGLE POINT ENERGY -76.373659589591 Magnitude (Debye) : 1.97135 O -0.690316 -0.548555 0.838207 H -0.120802 0.128180 1.251103 H -1.350255 0.024344 0.339377 Water-30water-NPT-pos-1_06440 FINAL SINGLE POINT ENERGY -76.373194033399 Magnitude (Debye) : 1.96055 O -0.686732 -0.546245 0.840425 H -0.107343 0.127796 1.226053 H -1.369199 0.017342 0.344624 Water-30water-NPT-pos-1_06441 FINAL SINGLE POINT ENERGY -76.373837952948 Magnitude (Debye) : 1.93949 O -0.683770 -0.543264 0.842359 H -0.094286 0.123581 1.200721 H -1.379919 0.001578 0.356964 Water-30water-NPT-pos-1_06442 FINAL SINGLE POINT ENERGY -76.375103072131 Magnitude (Debye) : 1.91049 O -0.681526 -0.539893 0.843974 H -0.079525 0.118785 1.176613 H -1.382902 -0.021507 0.375560 Water-30water-NPT-pos-1_06443 FINAL SINGLE POINT ENERGY -76.375940333051 Magnitude (Debye) : 1.87776 O -0.679868 -0.536518 0.845398 H -0.061449 0.116098 1.154812 H -1.381679 -0.048318 0.397625 Water-30water-NPT-pos-1_06444 FINAL SINGLE POINT ENERGY -76.375719317217 Magnitude (Debye) : 1.84663 O -0.678382 -0.533514 0.846909 H -0.040146 0.116356 1.135407 H -1.382573 -0.073610 0.418905 Water-30water-NPT-pos-1_06445 FINAL SINGLE POINT ENERGY -76.375121073506 Magnitude (Debye) : 1.82142 O -0.676497 -0.531128 0.848834 H -0.017695 0.118422 1.117572 H -1.392413 -0.092245 0.435297 Water-30water-NPT-pos-1_06446 FINAL SINGLE POINT ENERGY -76.374875120325 Magnitude (Debye) : 1.80360 O -0.673835 -0.529371 0.851327 H 0.002812 0.120332 1.100192 H -1.413883 -0.102007 0.445508 Water-30water-NPT-pos-1_06447 FINAL SINGLE POINT ENERGY -76.374281509168 Magnitude (Debye) : 1.79233 O -0.670476 -0.528029 0.854265 H 0.018681 0.120663 1.082481 H -1.442804 -0.104709 0.452100 Water-30water-NPT-pos-1_06448 FINAL SINGLE POINT ENERGY -76.372944387449 Magnitude (Debye) : 1.78613 O -0.666831 -0.526835 0.857370 H 0.028596 0.119278 1.064256 H -1.471026 -0.104122 0.459386 Water-30water-NPT-pos-1_06449 FINAL SINGLE POINT ENERGY -76.371740533895 Magnitude (Debye) : 1.78370 O -0.663375 -0.525638 0.860375 H 0.032899 0.117393 1.045909 H -1.491041 -0.103544 0.470911 Water-30water-NPT-pos-1_06450 FINAL SINGLE POINT ENERGY -76.371719840580 Magnitude (Debye) : 1.78420 O -0.660475 -0.524435 0.863110 H 0.033256 0.117128 1.028185 H -1.498383 -0.104863 0.488472 Water-30water-NPT-pos-1_06451 FINAL SINGLE POINT ENERGY -76.373027115289 Magnitude (Debye) : 1.78765 O -0.658292 -0.523332 0.865525 H 0.031811 0.120678 1.011878 H -1.492304 -0.108474 0.512125 Water-30water-NPT-pos-1_06452 FINAL SINGLE POINT ENERGY -76.374649885262 Magnitude (Debye) : 1.79541 O -0.656701 -0.522479 0.867695 H 0.030085 0.129277 0.997586 H -1.476079 -0.113214 0.540340 Water-30water-NPT-pos-1_06453 FINAL SINGLE POINT ENERGY -76.375266775925 Magnitude (Debye) : 1.80964 O -0.655235 -0.522031 0.869804 H 0.028243 0.142503 0.985619 H -1.457073 -0.116257 0.570216 Water-30water-NPT-pos-1_06454 FINAL SINGLE POINT ENERGY -76.375012047625 Magnitude (Debye) : 1.83185 O -0.653200 -0.522122 0.872078 H 0.025273 0.158442 0.976085 H -1.445106 -0.113707 0.598334 Water-30water-NPT-pos-1_06455 FINAL SINGLE POINT ENERGY -76.375297948710 Magnitude (Debye) : 1.86136 O -0.650051 -0.522770 0.874647 H 0.019866 0.174630 0.969048 H -1.447359 -0.102913 0.622656 Water-30water-NPT-pos-1_06456 FINAL SINGLE POINT ENERGY -76.375827605903 Magnitude (Debye) : 1.89514 O -0.645799 -0.523764 0.877449 H 0.011327 0.189096 0.964616 H -1.462827 -0.085262 0.644003 Water-30water-NPT-pos-1_06457 FINAL SINGLE POINT ENERGY -76.375302519704 Magnitude (Debye) : 1.92855 O -0.640960 -0.524729 0.880292 H 0.000014 0.200951 0.962946 H -1.483438 -0.065786 0.664994 Water-30water-NPT-pos-1_06458 FINAL SINGLE POINT ENERGY -76.374001323114 Magnitude (Debye) : 1.95686 O -0.636182 -0.525320 0.882998 H -0.012708 0.210432 0.964209 H -1.500083 -0.050137 0.687891 Water-30water-NPT-pos-1_06459 FINAL SINGLE POINT ENERGY -76.373237793715 Magnitude (Debye) : 1.97662 O -0.631961 -0.525339 0.885476 H -0.024898 0.218532 0.968540 H -1.506664 -0.042404 0.713681 Water-30water-NPT-pos-1_06460 FINAL SINGLE POINT ENERGY -76.373731241597 Magnitude (Debye) : 1.98619 O -0.628534 -0.524735 0.887717 H -0.034679 0.226342 0.975979 H -1.501152 -0.044449 0.742211 Water-30water-NPT-pos-1_06461 FINAL SINGLE POINT ENERGY -76.374934863509 Magnitude (Debye) : 1.98576 O -0.625840 -0.523564 0.889775 H -0.040855 0.234307 0.986421 H -1.485702 -0.055775 0.772578 Water-30water-NPT-pos-1_06462 FINAL SINGLE POINT ENERGY -76.375535085104 Magnitude (Debye) : 1.97736 O -0.623490 -0.521967 0.891742 H -0.043238 0.241824 0.999595 H -1.466666 -0.073493 0.803493 Water-30water-NPT-pos-1_06463 FINAL SINGLE POINT ENERGY -76.375126816198 Magnitude (Debye) : 1.96440 O -0.620834 -0.520153 0.893720 H -0.042503 0.247479 1.015082 H -1.453695 -0.092839 0.833758 Water-30water-NPT-pos-1_06464 FINAL SINGLE POINT ENERGY -76.375053574771 Magnitude (Debye) : 1.95016 O -0.617242 -0.518315 0.895766 H -0.039726 0.249800 1.032391 H -1.455806 -0.109315 0.862848 Water-30water-NPT-pos-1_06465 FINAL SINGLE POINT ENERGY -76.375781669096 Magnitude (Debye) : 1.93608 O -0.612541 -0.516474 0.897877 H -0.035867 0.248046 1.051084 H -1.474827 -0.121862 0.891078 Water-30water-NPT-pos-1_06466 FINAL SINGLE POINT ENERGY -76.375769635746 Magnitude (Debye) : 1.92125 O -0.607172 -0.514477 0.900017 H -0.031415 0.242652 1.070902 H -1.503302 -0.133355 0.918908 Water-30water-NPT-pos-1_06467 FINAL SINGLE POINT ENERGY -76.374533777269 Magnitude (Debye) : 1.90396 O -0.601849 -0.512170 0.902166 H -0.026316 0.235086 1.091828 H -1.529917 -0.147610 0.946259 Water-30water-NPT-pos-1_06468 FINAL SINGLE POINT ENERGY -76.373362405525 Magnitude (Debye) : 1.88295 O -0.597171 -0.509522 0.904318 H -0.020246 0.227209 1.114024 H -1.545417 -0.166927 0.972612 Water-30water-NPT-pos-1_06469 FINAL SINGLE POINT ENERGY -76.373428782780 Magnitude (Debye) : 1.85819 O -0.593437 -0.506599 0.906476 H -0.013125 0.220423 1.137646 H -1.545077 -0.191600 0.997457 Water-30water-NPT-pos-1_06470 FINAL SINGLE POINT ENERGY -76.374497218601 Magnitude (Debye) : 1.83142 O -0.590584 -0.503507 0.908632 H -0.005534 0.215045 1.162641 H -1.529292 -0.220218 1.020693 Water-30water-NPT-pos-1_06471 FINAL SINGLE POINT ENERGY -76.375103906028 Magnitude (Debye) : 1.80635 O -0.588175 -0.500371 0.910758 H 0.001295 0.210282 1.188654 H -1.503888 -0.250031 1.042950 Water-30water-NPT-pos-1_06472 FINAL SINGLE POINT ENERGY -76.374411256096 Magnitude (Debye) : 1.78788 O -0.585450 -0.497334 0.912776 H 0.005970 0.204824 1.215154 H -1.479672 -0.277493 1.065819 Water-30water-NPT-pos-1_06473 FINAL SINGLE POINT ENERGY -76.373880187122 Magnitude (Debye) : 1.78028 O -0.581626 -0.494528 0.914558 H 0.007581 0.197675 1.241702 H -1.468438 -0.299566 1.091542 Water-30water-NPT-pos-1_06474 FINAL SINGLE POINT ENERGY -76.374624634046 Magnitude (Debye) : 1.78545 O -0.576439 -0.491997 0.916009 H 0.006146 0.188777 1.268260 H -1.474584 -0.315529 1.121482 Water-30water-NPT-pos-1_06475 FINAL SINGLE POINT ENERGY -76.375022549515 Magnitude (Debye) : 1.80222 O -0.570405 -0.489693 0.917150 H 0.002617 0.179082 1.295291 H -1.491015 -0.327129 1.154552 Water-30water-NPT-pos-1_06476 FINAL SINGLE POINT ENERGY -76.374232446939 Magnitude (Debye) : 1.82641 O -0.564392 -0.487552 0.918103 H -0.001578 0.169975 1.323532 H -1.505467 -0.336780 1.187817 Water-30water-NPT-pos-1_06477 FINAL SINGLE POINT ENERGY -76.373513603977 Magnitude (Debye) : 1.85277 O -0.559097 -0.485523 0.919019 H -0.005272 0.162345 1.353440 H -1.508210 -0.346213 1.218240 Water-30water-NPT-pos-1_06478 FINAL SINGLE POINT ENERGY -76.373995169463 Magnitude (Debye) : 1.87740 O -0.554825 -0.483538 0.920035 H -0.008135 0.155914 1.384650 H -1.494937 -0.356267 1.243770 Water-30water-NPT-pos-1_06479 FINAL SINGLE POINT ENERGY -76.375280390535 Magnitude (Debye) : 1.89853 O -0.551477 -0.481504 0.921255 H -0.010645 0.149314 1.415848 H -1.467034 -0.367079 1.263860 Water-30water-NPT-pos-1_06480 FINAL SINGLE POINT ENERGY -76.375914591532 Magnitude (Debye) : 1.91624 O -0.548596 -0.479340 0.922695 H -0.013482 0.140830 1.445192 H -1.431364 -0.378255 1.279852 Water-30water-NPT-pos-1_06481 FINAL SINGLE POINT ENERGY -76.375256069608 Magnitude (Debye) : 1.93201 O -0.545482 -0.477016 0.924239 H -0.016814 0.129284 1.471032 H -1.399153 -0.389099 1.295066 Water-30water-NPT-pos-1_06482 FINAL SINGLE POINT ENERGY -76.374774276971 Magnitude (Debye) : 1.94777 O -0.541480 -0.474560 0.925684 H -0.019921 0.114588 1.492551 H -1.381687 -0.399095 1.313439 Water-30water-NPT-pos-1_06483 FINAL SINGLE POINT ENERGY -76.375357220249 Magnitude (Debye) : 1.96411 O -0.536447 -0.472020 0.926926 H -0.021270 0.097807 1.510067 H -1.382800 -0.408461 1.336226 Water-30water-NPT-pos-1_06484 FINAL SINGLE POINT ENERGY -76.375492540093 Magnitude (Debye) : 1.97870 O -0.530910 -0.469449 0.928088 H -0.018999 0.080715 1.524813 H -1.395993 -0.417984 1.360147 Water-30water-NPT-pos-1_06485 FINAL SINGLE POINT ENERGY -76.374538225625 Magnitude (Debye) : 1.98734 O -0.525648 -0.466902 0.929419 H -0.011634 0.064979 1.538200 H -1.410317 -0.428247 1.379792 Water-30water-NPT-pos-1_06486 FINAL SINGLE POINT ENERGY -76.373700369127 Magnitude (Debye) : 1.98625 O -0.521246 -0.464414 0.931145 H 0.001211 0.051370 1.550903 H -1.416897 -0.439243 1.390812 Water-30water-NPT-pos-1_06487 FINAL SINGLE POINT ENERGY -76.374000720814 Magnitude (Debye) : 1.97357 O -0.517914 -0.461980 0.933420 H 0.018552 0.039506 1.562369 H -1.411410 -0.450495 1.391307 Water-30water-NPT-pos-1_06488 FINAL SINGLE POINT ENERGY -76.375109722889 Magnitude (Debye) : 1.94973 O -0.515488 -0.459558 0.936284 H 0.038378 0.028264 1.571154 H -1.394434 -0.461312 1.382059 Water-30water-NPT-pos-1_06489 FINAL SINGLE POINT ENERGY -76.375716340887 Magnitude (Debye) : 1.91757 O -0.513475 -0.457110 0.939619 H 0.058384 0.016515 1.575779 H -1.371454 -0.471036 1.366503 Water-30water-NPT-pos-1_06490 FINAL SINGLE POINT ENERGY -76.375154986759 Magnitude (Debye) : 1.88192 O -0.511143 -0.454622 0.943123 H 0.076718 0.003715 1.575555 H -1.352163 -0.479260 1.350235 Water-30water-NPT-pos-1_06491 FINAL SINGLE POINT ENERGY -76.374708666251 Magnitude (Debye) : 1.84820 O -0.507794 -0.452118 0.946407 H 0.092539 -0.009839 1.571052 H -1.346741 -0.485880 1.338995 Water-30water-NPT-pos-1_06492 FINAL SINGLE POINT ENERGY -76.375172175567 Magnitude (Debye) : 1.82059 O -0.503229 -0.449676 0.949202 H 0.106191 -0.023039 1.564162 H -1.358580 -0.490764 1.335180 Water-30water-NPT-pos-1_06493 FINAL SINGLE POINT ENERGY -76.375003433066 Magnitude (Debye) : 1.80083 O -0.497952 -0.447430 0.951477 H 0.118903 -0.034295 1.557654 H -1.380800 -0.493347 1.336528 Water-30water-NPT-pos-1_06494 FINAL SINGLE POINT ENERGY -76.373613653252 Magnitude (Debye) : 1.78801 O -0.492772 -0.445517 0.953323 H 0.131955 -0.042168 1.554161 H -1.401767 -0.492808 1.338851 Water-30water-NPT-pos-1_06495 FINAL SINGLE POINT ENERGY -76.372363218558 Magnitude (Debye) : 1.77997 O -0.488303 -0.444009 0.954857 H 0.145600 -0.046084 1.554985 H -1.411954 -0.488519 1.338947 Water-30water-NPT-pos-1_06496 FINAL SINGLE POINT ENERGY -76.372379367526 Magnitude (Debye) : 1.77539 O -0.484751 -0.442877 0.956188 H 0.158521 -0.046607 1.559545 H -1.406802 -0.480269 1.335559 Water-30water-NPT-pos-1_06497 FINAL SINGLE POINT ENERGY -76.373337407826 Magnitude (Debye) : 1.77482 O -0.481911 -0.442022 0.957391 H 0.168350 -0.045060 1.565874 H -1.387220 -0.468240 1.329402 Water-30water-NPT-pos-1_06498 FINAL SINGLE POINT ENERGY -76.373999166005 Magnitude (Debye) : 1.78010 O -0.479246 -0.441324 0.958447 H 0.172851 -0.042807 1.571718 H -1.359557 -0.452886 1.323086 Water-30water-NPT-pos-1_06499 FINAL SINGLE POINT ENERGY -76.373901720055 Magnitude (Debye) : 1.79325 O -0.476023 -0.440703 0.959201 H 0.171003 -0.040651 1.575546 H -1.334537 -0.434702 1.320740 Water-30water-NPT-pos-1_06500 FINAL SINGLE POINT ENERGY -76.374345712314 Magnitude (Debye) : 1.81583 O -0.471634 -0.440150 0.959437 H 0.163558 -0.038519 1.577138 H -1.322704 -0.413939 1.326280 Water-30water-NPT-pos-1_06501 FINAL SINGLE POINT ENERGY -76.375610515712 Magnitude (Debye) : 1.84811 O -0.466063 -0.439725 0.959057 H 0.152957 -0.035431 1.577698 H -1.326814 -0.390706 1.340322 Water-30water-NPT-pos-1_06502 FINAL SINGLE POINT ENERGY -76.375909969796 Magnitude (Debye) : 1.88741 O -0.459981 -0.439486 0.958182 H 0.142550 -0.029881 1.579289 H -1.339594 -0.365576 1.359064 Water-30water-NPT-pos-1_06503 FINAL SINGLE POINT ENERGY -76.374876752079 Magnitude (Debye) : 1.92806 O -0.454255 -0.439423 0.957068 H 0.135224 -0.020649 1.583558 H -1.350171 -0.339829 1.376863 Water-30water-NPT-pos-1_06504 FINAL SINGLE POINT ENERGY -76.373849220866 Magnitude (Debye) : 1.96417 O -0.449468 -0.439432 0.956017 H 0.132132 -0.007680 1.590390 H -1.350427 -0.315040 1.389060 Water-30water-NPT-pos-1_06505 FINAL SINGLE POINT ENERGY -76.373746765944 Magnitude (Debye) : 1.99164 O -0.445774 -0.439335 0.955327 H 0.132476 0.007649 1.597581 H -1.337152 -0.292552 1.393141 Water-30water-NPT-pos-1_06506 FINAL SINGLE POINT ENERGY -76.374263313405 Magnitude (Debye) : 2.00851 O -0.442947 -0.438941 0.955215 H 0.134467 0.023151 1.601861 H -1.312172 -0.273071 1.388979 Water-30water-NPT-pos-1_06507 FINAL SINGLE POINT ENERGY -76.374363936060 Magnitude (Debye) : 2.01492 O -0.440478 -0.438137 0.955718 H 0.136563 0.036782 1.600367 H -1.282113 -0.256334 1.378905 Water-30water-NPT-pos-1_06508 FINAL SINGLE POINT ENERGY -76.373758590021 Magnitude (Debye) : 2.01308 O -0.437695 -0.436938 0.956664 H 0.138270 0.047378 1.591699 H -1.257328 -0.240947 1.367309 Water-30water-NPT-pos-1_06509 FINAL SINGLE POINT ENERGY -76.373745127652 Magnitude (Debye) : 2.00652 O -0.434024 -0.435482 0.957750 H 0.140401 0.055030 1.576334 H -1.247916 -0.224986 1.358737 Water-30water-NPT-pos-1_06510 FINAL SINGLE POINT ENERGY -76.374806749143 Magnitude (Debye) : 1.99790 O -0.429400 -0.433911 0.958761 H 0.144882 0.061108 1.556470 H -1.256957 -0.207672 1.354602 Water-30water-NPT-pos-1_06511 FINAL SINGLE POINT ENERGY -76.375308092779 Magnitude (Debye) : 1.98735 O -0.424391 -0.432280 0.959674 H 0.154075 0.067789 1.535246 H -1.277877 -0.190414 1.352116 Water-30water-NPT-pos-1_06512 FINAL SINGLE POINT ENERGY -76.374642868052 Magnitude (Debye) : 1.97292 O -0.419788 -0.430552 0.960577 H 0.169574 0.077014 1.515339 H -1.299693 -0.175712 1.347026 Water-30water-NPT-pos-1_06513 FINAL SINGLE POINT ENERGY -76.373922281507 Magnitude (Debye) : 1.95238 O -0.416146 -0.428630 0.961585 H 0.190954 0.089263 1.497626 H -1.313147 -0.165530 1.336383 Water-30water-NPT-pos-1_06514 FINAL SINGLE POINT ENERGY -76.374017298214 Magnitude (Debye) : 1.92480 O -0.413597 -0.426382 0.962802 H 0.215463 0.103149 1.480982 H -1.313348 -0.160541 1.319408 Water-30water-NPT-pos-1_06515 FINAL SINGLE POINT ENERGY -76.374675754022 Magnitude (Debye) : 1.89135 O -0.411877 -0.423703 0.964262 H 0.239063 0.116225 1.463364 H -1.300367 -0.159959 1.297380 Water-30water-NPT-pos-1_06516 FINAL SINGLE POINT ENERGY -76.374887270981 Magnitude (Debye) : 1.85527 O -0.410422 -0.420600 0.965870 H 0.258026 0.126251 1.443164 H -1.279426 -0.161521 1.273388 Water-30water-NPT-pos-1_06517 FINAL SINGLE POINT ENERGY -76.374217052999 Magnitude (Debye) : 1.82117 O -0.408486 -0.417241 0.967380 H 0.270190 0.132157 1.420013 H -1.260259 -0.161718 1.251770 Water-30water-NPT-pos-1_06518 FINAL SINGLE POINT ENERGY -76.373909593314 Magnitude (Debye) : 1.79413 O -0.405420 -0.413913 0.968479 H 0.275665 0.134541 1.395008 H -1.253331 -0.156910 1.236591 Water-30water-NPT-pos-1_06519 FINAL SINGLE POINT ENERGY -76.374570924264 Magnitude (Debye) : 1.77866 O -0.401150 -0.410884 0.968938 H 0.276900 0.135747 1.370532 H -1.262329 -0.145523 1.229297 Water-30water-NPT-pos-1_06520 FINAL SINGLE POINT ENERGY -76.374617804715 Magnitude (Debye) : 1.77675 O -0.396349 -0.408292 0.968693 H 0.277887 0.139274 1.349581 H -1.280566 -0.129175 1.228020 Water-30water-NPT-pos-1_06521 FINAL SINGLE POINT ENERGY -76.373687679857 Magnitude (Debye) : 1.78622 O -0.391954 -0.406137 0.967799 H 0.282168 0.148193 1.334513 H -1.296624 -0.111133 1.229539 Water-30water-NPT-pos-1_06522 FINAL SINGLE POINT ENERGY -76.373069828242 Magnitude (Debye) : 1.80252 O -0.388584 -0.404286 0.966390 H 0.290499 0.163159 1.325792 H -1.301344 -0.094271 1.231232 Water-30water-NPT-pos-1_06523 FINAL SINGLE POINT ENERGY -76.373432086050 Magnitude (Debye) : 1.82203 O -0.386327 -0.402496 0.964644 H 0.300271 0.181765 1.321811 H -1.290642 -0.080153 1.231742 Water-30water-NPT-pos-1_06524 FINAL SINGLE POINT ENERGY -76.374302351128 Magnitude (Debye) : 1.84294 O -0.384835 -0.400512 0.962719 H 0.307378 0.199929 1.319958 H -1.265861 -0.068789 1.231064 Water-30water-NPT-pos-1_06525 FINAL SINGLE POINT ENERGY -76.374766060661 Magnitude (Debye) : 1.86450 O -0.383490 -0.398209 0.960668 H 0.308609 0.213883 1.317870 H -1.233505 -0.058532 1.230572 Water-30water-NPT-pos-1_06526 FINAL SINGLE POINT ENERGY -76.374656932521 Magnitude (Debye) : 1.88665 O -0.381583 -0.395661 0.958414 H 0.303039 0.221480 1.314165 H -1.203886 -0.046296 1.232814 Water-30water-NPT-pos-1_06527 FINAL SINGLE POINT ENERGY -76.375017517042 Magnitude (Debye) : 1.91021 O -0.378615 -0.393086 0.955809 H 0.292417 0.222777 1.308738 H -1.186716 -0.029011 1.240322 Water-30water-NPT-pos-1_06528 FINAL SINGLE POINT ENERGY -76.375808700059 Magnitude (Debye) : 1.93582 O -0.374681 -0.390669 0.952760 H 0.280872 0.220063 1.302748 H -1.184597 -0.006360 1.253460 Water-30water-NPT-pos-1_06529 FINAL SINGLE POINT ENERGY -76.375571602014 Magnitude (Debye) : 1.96202 O -0.370502 -0.388450 0.949309 H 0.273780 0.217091 1.298161 H -1.191471 0.018196 1.269562 Water-30water-NPT-pos-1_06530 FINAL SINGLE POINT ENERGY -76.374402362940 Magnitude (Debye) : 1.98504 O -0.366939 -0.386335 0.945593 H 0.275558 0.217147 1.296656 H -1.198117 0.039705 1.284626 Water-30water-NPT-pos-1_06531 FINAL SINGLE POINT ENERGY -76.373609474732 Magnitude (Debye) : 2.00075 O -0.364503 -0.384123 0.941807 H 0.287248 0.220777 1.298319 H -1.197471 0.054319 1.295304 Water-30water-NPT-pos-1_06532 FINAL SINGLE POINT ENERGY -76.373680253039 Magnitude (Debye) : 2.00627 O -0.363206 -0.381540 0.938165 H 0.306020 0.225285 1.301318 H -1.186499 0.060355 1.299814 Water-30water-NPT-pos-1_06533 FINAL SINGLE POINT ENERGY -76.374185550941 Magnitude (Debye) : 2.00057 O -0.362668 -0.378373 0.934821 H 0.327056 0.226543 1.302926 H -1.166385 0.058476 1.298238 Water-30water-NPT-pos-1_06534 FINAL SINGLE POINT ENERGY -76.374421778705 Magnitude (Debye) : 1.98463 O -0.362276 -0.374605 0.931784 H 0.345918 0.221190 1.300826 H -1.142359 0.051673 1.292669 Water-30water-NPT-pos-1_06535 FINAL SINGLE POINT ENERGY -76.374296663021 Magnitude (Debye) : 1.96128 O -0.361338 -0.370463 0.928881 H 0.359982 0.207818 1.293892 H -1.122782 0.044800 1.286948 Water-30water-NPT-pos-1_06536 FINAL SINGLE POINT ENERGY -76.374778986547 Magnitude (Debye) : 1.93458 O -0.359332 -0.366325 0.925840 H 0.369046 0.187292 1.282468 H -1.115787 0.042757 1.285169 Water-30water-NPT-pos-1_06537 FINAL SINGLE POINT ENERGY -76.375875850201 Magnitude (Debye) : 1.90862 O -0.356275 -0.362516 0.922451 H 0.375468 0.162605 1.268356 H -1.123608 0.047426 1.288936 Water-30water-NPT-pos-1_06538 FINAL SINGLE POINT ENERGY -76.375927184199 Magnitude (Debye) : 1.88612 O -0.352828 -0.359181 0.918670 H 0.383627 0.138150 1.254403 H -1.140299 0.056520 1.296131 Water-30water-NPT-pos-1_06539 FINAL SINGLE POINT ENERGY -76.374765349547 Magnitude (Debye) : 1.86759 O -0.349891 -0.356333 0.914562 H 0.397941 0.118062 1.243444 H -1.156140 0.065952 1.302855 Water-30water-NPT-pos-1_06540 FINAL SINGLE POINT ENERGY -76.373814085755 Magnitude (Debye) : 1.85193 O -0.348067 -0.353886 0.910243 H 0.419722 0.104092 1.236798 H -1.163022 0.072516 1.305880 Water-30water-NPT-pos-1_06541 FINAL SINGLE POINT ENERGY -76.373703755882 Magnitude (Debye) : 1.83844 O -0.347402 -0.351679 0.905853 H 0.445553 0.094887 1.233593 H -1.156869 0.074949 1.303746 Water-30water-NPT-pos-1_06542 FINAL SINGLE POINT ENERGY -76.373983118629 Magnitude (Debye) : 1.82781 O -0.347479 -0.349574 0.901492 H 0.469184 0.087462 1.231621 H -1.138135 0.074076 1.297020 Water-30water-NPT-pos-1_06543 FINAL SINGLE POINT ENERGY -76.374005713687 Magnitude (Debye) : 1.82153 O -0.347624 -0.347583 0.897131 H 0.484843 0.079155 1.228706 H -1.111739 0.072773 1.288322 Water-30water-NPT-pos-1_06544 FINAL SINGLE POINT ENERGY -76.373836936361 Magnitude (Debye) : 1.82109 O -0.347115 -0.345912 0.892580 H 0.489468 0.068658 1.223575 H -1.086060 0.075575 1.281925 Water-30water-NPT-pos-1_06545 FINAL SINGLE POINT ENERGY -76.374471894583 Magnitude (Debye) : 1.82815 O -0.345466 -0.344863 0.887580 H 0.483626 0.056289 1.216222 H -1.069335 0.086911 1.282031 Water-30water-NPT-pos-1_06546 FINAL SINGLE POINT ENERGY -76.375678742261 Magnitude (Debye) : 1.84457 O -0.342795 -0.344634 0.881980 H 0.471627 0.043954 1.208011 H -1.063957 0.107913 1.289774 Water-30water-NPT-pos-1_06547 FINAL SINGLE POINT ENERGY -76.375717929512 Magnitude (Debye) : 1.87047 O -0.339873 -0.345200 0.875827 H 0.460568 0.034680 1.201381 H -1.064762 0.135035 1.302000 Water-30water-NPT-pos-1_06548 FINAL SINGLE POINT ENERGY -76.374700933871 Magnitude (Debye) : 1.90267 O -0.337639 -0.346373 0.869294 H 0.457345 0.031249 1.198712 H -1.063716 0.162460 1.313571 Water-30water-NPT-pos-1_06549 FINAL SINGLE POINT ENERGY -76.374079567704 Magnitude (Debye) : 1.93627 O -0.336619 -0.347877 0.862615 H 0.464332 0.034233 1.200587 H -1.054792 0.185166 1.320140 Water-30water-NPT-pos-1_06550 FINAL SINGLE POINT ENERGY -76.374117584195 Magnitude (Debye) : 1.96693 O -0.336716 -0.349388 0.856062 H 0.477782 0.041260 1.205016 H -1.035727 0.200350 1.319381 Water-30water-NPT-pos-1_06551 FINAL SINGLE POINT ENERGY -76.374245089970 Magnitude (Debye) : 1.99155 O -0.337398 -0.350646 0.849852 H 0.490886 0.048422 1.208608 H -1.008081 0.207827 1.311266 Water-30water-NPT-pos-1_06552 FINAL SINGLE POINT ENERGY -76.374034659119 Magnitude (Debye) : 2.00835 O -0.337978 -0.351584 0.844041 H 0.497834 0.052192 1.208291 H -0.976855 0.210144 1.298078 Water-30water-NPT-pos-1_06553 FINAL SINGLE POINT ENERGY -76.373569392696 Magnitude (Debye) : 2.01728 O -0.337812 -0.352376 0.838484 H 0.495958 0.050498 1.202328 H -0.949491 0.212234 1.283989 Water-30water-NPT-pos-1_06554 FINAL SINGLE POINT ENERGY -76.373653206619 Magnitude (Debye) : 2.02016 O -0.336502 -0.353337 0.832919 H 0.486315 0.043101 1.190698 H -0.933239 0.219464 1.273385 Water-30water-NPT-pos-1_06555 FINAL SINGLE POINT ENERGY -76.374283745052 Magnitude (Debye) : 2.01967 O -0.334149 -0.354696 0.827147 H 0.473583 0.031657 1.175153 H -0.931086 0.233921 1.267957 Water-30water-NPT-pos-1_06556 FINAL SINGLE POINT ENERGY -76.374215873985 Magnitude (Debye) : 2.01755 O -0.331404 -0.356445 0.821137 H 0.465050 0.019352 1.158841 H -0.939902 0.252377 1.265353 Water-30water-NPT-pos-1_06557 FINAL SINGLE POINT ENERGY -76.373522795194 Magnitude (Debye) : 2.01357 O -0.329117 -0.358398 0.814975 H 0.467630 0.009519 1.145022 H -0.953122 0.268678 1.261205 Water-30water-NPT-pos-1_06558 FINAL SINGLE POINT ENERGY -76.373385446008 Magnitude (Debye) : 2.00564 O -0.327806 -0.360295 0.808818 H 0.483308 0.003470 1.135120 H -0.964512 0.277429 1.251872 Water-30water-NPT-pos-1_06559 FINAL SINGLE POINT ENERGY -76.373873250638 Magnitude (Debye) : 1.99127 O -0.327415 -0.361856 0.802861 H 0.507199 -0.000386 1.127940 H -0.970175 0.275895 1.235675 Water-30water-NPT-pos-1_06560 FINAL SINGLE POINT ENERGY -76.374449252037 Magnitude (Debye) : 1.96917 O -0.327469 -0.362908 0.797241 H 0.530791 -0.005045 1.120996 H -0.969195 0.264451 1.213088 Water-30water-NPT-pos-1_06561 FINAL SINGLE POINT ENERGY -76.374799792533 Magnitude (Debye) : 1.94000 O -0.327356 -0.363504 0.791942 H 0.546536 -0.012949 1.112240 H -0.963852 0.246553 1.186615 Water-30water-NPT-pos-1_06562 FINAL SINGLE POINT ENERGY -76.374866951187 Magnitude (Debye) : 1.90634 O -0.326498 -0.363954 0.786763 H 0.550411 -0.025052 1.100893 H -0.959359 0.228240 1.160356 Water-30water-NPT-pos-1_06563 FINAL SINGLE POINT ENERGY -76.375144830868 Magnitude (Debye) : 1.87262 O -0.324531 -0.364713 0.781399 H 0.542797 -0.040619 1.087659 H -0.961972 0.216137 1.138639 Water-30water-NPT-pos-1_06564 FINAL SINGLE POINT ENERGY -76.375617091773 Magnitude (Debye) : 1.84470 O -0.321576 -0.366138 0.775586 H 0.528637 -0.057294 1.074737 H -0.974827 0.213621 1.123625 Water-30water-NPT-pos-1_06565 FINAL SINGLE POINT ENERGY -76.375200463703 Magnitude (Debye) : 1.82778 O -0.318369 -0.368302 0.769209 H 0.516457 -0.071550 1.065516 H -0.994828 0.218374 1.113972 Water-30water-NPT-pos-1_06566 FINAL SINGLE POINT ENERGY -76.374238225231 Magnitude (Debye) : 1.82292 O -0.315893 -0.371045 0.762280 H 0.514538 -0.080113 1.063315 H -1.014745 0.224620 1.106350 Water-30water-NPT-pos-1_06567 FINAL SINGLE POINT ENERGY -76.373923236266 Magnitude (Debye) : 1.82681 O -0.314713 -0.374089 0.754928 H 0.524864 -0.082089 1.069273 H -1.027702 0.227061 1.097777 Water-30water-NPT-pos-1_06568 FINAL SINGLE POINT ENERGY -76.374029614092 Magnitude (Debye) : 1.83542 O -0.314684 -0.377124 0.747381 H 0.541185 -0.079605 1.081454 H -1.029861 0.222930 1.086741 Water-30water-NPT-pos-1_06569 FINAL SINGLE POINT ENERGY -76.374074743586 Magnitude (Debye) : 1.84603 O -0.315210 -0.379940 0.739866 H 0.553917 -0.076154 1.096312 H -1.021198 0.212402 1.073361 Water-30water-NPT-pos-1_06570 FINAL SINGLE POINT ENERGY -76.374095865281 Magnitude (Debye) : 1.85714 O -0.315587 -0.382529 0.732490 H 0.555604 -0.074755 1.110597 H -1.005495 0.198455 1.059282 Water-30water-NPT-pos-1_06571 FINAL SINGLE POINT ENERGY -76.374327304190 Magnitude (Debye) : 1.86842 O -0.315192 -0.385096 0.725205 H 0.543188 -0.077144 1.122365 H -0.989565 0.186217 1.047302 Water-30water-NPT-pos-1_06572 FINAL SINGLE POINT ENERGY -76.375111822225 Magnitude (Debye) : 1.88142 O -0.313677 -0.387947 0.717846 H 0.518384 -0.083542 1.131459 H -0.980649 0.180900 1.040216 Water-30water-NPT-pos-1_06573 FINAL SINGLE POINT ENERGY -76.375911915795 Magnitude (Debye) : 1.89913 O -0.311218 -0.391269 0.710238 H 0.487421 -0.092605 1.139864 H -0.982114 0.184322 1.038880 Water-30water-NPT-pos-1_06574 FINAL SINGLE POINT ENERGY -76.375575987425 Magnitude (Debye) : 1.92330 O -0.308564 -0.395008 0.702268 H 0.459601 -0.101776 1.151559 H -0.991306 0.193198 1.041222 Water-30water-NPT-pos-1_06575 FINAL SINGLE POINT ENERGY -76.374731013308 Magnitude (Debye) : 1.95174 O -0.306605 -0.398924 0.693919 H 0.443099 -0.108725 1.170687 H -1.002212 0.201530 1.043544 Water-30water-NPT-pos-1_06576 FINAL SINGLE POINT ENERGY -76.374406125299 Magnitude (Debye) : 1.97918 O -0.305775 -0.402683 0.685361 H 0.439435 -0.113452 1.198122 H -1.009428 0.204094 1.042493 Water-30water-NPT-pos-1_06577 FINAL SINGLE POINT ENERGY -76.374172143684 Magnitude (Debye) : 2.00000 O -0.305878 -0.405943 0.676972 H 0.442731 -0.118650 1.230018 H -1.010203 0.198223 1.036113 Water-30water-NPT-pos-1_06578 FINAL SINGLE POINT ENERGY -76.373728110394 Magnitude (Debye) : 2.01025 O -0.306366 -0.408498 0.669164 H 0.444724 -0.127734 1.260285 H -1.004941 0.184170 1.024134 Water-30water-NPT-pos-1_06579 FINAL SINGLE POINT ENERGY -76.373406290691 Magnitude (Debye) : 2.00845 O -0.306627 -0.410380 0.662184 H 0.439275 -0.143026 1.283733 H -0.997124 0.164934 1.007934 Water-30water-NPT-pos-1_06580 FINAL SINGLE POINT ENERGY -76.373592953697 Magnitude (Debye) : 1.99575 O -0.306128 -0.411843 0.656040 H 0.423917 -0.165179 1.297650 H -0.992615 0.145532 0.990160 Water-30water-NPT-pos-1_06581 FINAL SINGLE POINT ENERGY -76.374562148756 Magnitude (Debye) : 1.97568 O -0.304558 -0.413241 0.650539 H 0.399954 -0.193283 1.302400 H -0.997436 0.131021 0.973556 Water-30water-NPT-pos-1_06582 FINAL SINGLE POINT ENERGY -76.375643631099 Magnitude (Debye) : 1.95335 O -0.302058 -0.414817 0.645382 H 0.372177 -0.225202 1.301743 H -1.013972 0.123473 0.959194 Water-30water-NPT-pos-1_06583 FINAL SINGLE POINT ENERGY -76.375601160022 Magnitude (Debye) : 1.93342 O -0.299297 -0.416584 0.640233 H 0.347834 -0.258213 1.302469 H -1.038786 0.120604 0.945740 Water-30water-NPT-pos-1_06584 FINAL SINGLE POINT ENERGY -76.374964884175 Magnitude (Debye) : 1.91749 O -0.297135 -0.418383 0.634801 H 0.333519 -0.290121 1.311740 H -1.064785 0.117817 0.930770 Water-30water-NPT-pos-1_06585 FINAL SINGLE POINT ENERGY -76.374846354112 Magnitude (Debye) : 1.90357 O -0.296081 -0.420005 0.629056 H 0.330521 -0.320287 1.332037 H -1.085188 0.111172 0.912503 Water-30water-NPT-pos-1_06586 FINAL SINGLE POINT ENERGY -76.374730653999 Magnitude (Debye) : 1.88859 O -0.296055 -0.421300 0.623322 H 0.333570 -0.349284 1.358835 H -1.096039 0.098903 0.890550 Water-30water-NPT-pos-1_06587 FINAL SINGLE POINT ENERGY -76.374100896325 Magnitude (Debye) : 1.87080 O -0.296585 -0.422275 0.618053 H 0.334883 -0.377643 1.384180 H -1.097094 0.081676 0.865877 Water-30water-NPT-pos-1_06588 FINAL SINGLE POINT ENERGY -76.373360167728 Magnitude (Debye) : 1.85023 O -0.297072 -0.423113 0.613561 H 0.328380 -0.405240 1.401293 H -1.091902 0.062367 0.840507 Water-30water-NPT-pos-1_06589 FINAL SINGLE POINT ENERGY -76.373215720676 Magnitude (Debye) : 1.82834 O -0.296940 -0.424118 0.609913 H 0.311294 -0.431455 1.406740 H -1.086927 0.045317 0.816978 Water-30water-NPT-pos-1_06590 FINAL SINGLE POINT ENERGY -76.374082035349 Magnitude (Debye) : 1.80826 O -0.295827 -0.425576 0.606946 H 0.284366 -0.455568 1.401094 H -1.088765 0.034582 0.797382 Water-30water-NPT-pos-1_06591 FINAL SINGLE POINT ENERGY -76.375033212962 Magnitude (Debye) : 1.79499 O -0.293844 -0.427590 0.604312 H 0.251693 -0.477159 1.389289 H -1.099851 0.031526 0.782353 Water-30water-NPT-pos-1_06592 FINAL SINGLE POINT ENERGY -76.374661571641 Magnitude (Debye) : 1.79304 O -0.291650 -0.430001 0.601510 H 0.219974 -0.496426 1.380258 H -1.116551 0.033974 0.770944 Water-30water-NPT-pos-1_06593 FINAL SINGLE POINT ENERGY -76.373898513884 Magnitude (Debye) : 1.80254 O -0.290093 -0.432509 0.598037 H 0.195753 -0.514120 1.383630 H -1.132036 0.038008 0.761573 Water-30water-NPT-pos-1_06594 FINAL SINGLE POINT ENERGY -76.374190895796 Magnitude (Debye) : 1.81942 O -0.289674 -0.434867 0.593758 H 0.180978 -0.530761 1.402857 H -1.140446 0.040303 0.752965 Water-30water-NPT-pos-1_06595 FINAL SINGLE POINT ENERGY -76.374556486575 Magnitude (Debye) : 1.83889 O -0.290319 -0.437007 0.589102 H 0.171718 -0.545852 1.431817 H -1.139114 0.039313 0.744495 Water-30water-NPT-pos-1_06596 FINAL SINGLE POINT ENERGY -76.374130657453 Magnitude (Debye) : 1.85723 O -0.291592 -0.439036 0.584748 H 0.161993 -0.558192 1.459853 H -1.129029 0.035500 0.736144 Water-30water-NPT-pos-1_06597 FINAL SINGLE POINT ENERGY -76.373562599965 Magnitude (Debye) : 1.87197 O -0.292950 -0.441164 0.581233 H 0.147445 -0.566710 1.478084 H -1.114432 0.031122 0.728334 Water-30water-NPT-pos-1_06598 FINAL SINGLE POINT ENERGY -76.373842380872 Magnitude (Debye) : 1.88222 O -0.293899 -0.443636 0.578799 H 0.126435 -0.570954 1.482062 H -1.101480 0.029541 0.721652 Water-30water-NPT-pos-1_06599 FINAL SINGLE POINT ENERGY -76.375134089376 Magnitude (Debye) : 1.88924 O -0.294163 -0.446616 0.577391 H 0.099935 -0.571259 1.472335 H -1.095507 0.033705 0.716382 Water-30water-NPT-pos-1_06600 FINAL SINGLE POINT ENERGY -76.376096798934 Magnitude (Debye) : 1.89619 O -0.293863 -0.450075 0.576672 H 0.071234 -0.568789 1.454656 H -1.097856 0.044277 0.712021 Water-30water-NPT-pos-1_06601 FINAL SINGLE POINT ENERGY -76.375423881015 Magnitude (Debye) : 1.90618 O -0.293524 -0.453762 0.576065 H 0.045285 -0.565384 1.439427 H -1.105172 0.059054 0.707300 Water-30water-NPT-pos-1_06602 FINAL SINGLE POINT ENERGY -76.374433760282 Magnitude (Debye) : 1.91968 O -0.293792 -0.457336 0.574951 H 0.026811 -0.562898 1.437874 H -1.111938 0.074364 0.700769 Water-30water-NPT-pos-1_06603 FINAL SINGLE POINT ENERGY -76.374693315331 Magnitude (Debye) : 1.93397 O -0.295047 -0.460554 0.573133 H 0.017255 -0.562071 1.454187 H -1.113539 0.086942 0.691416 Water-30water-NPT-pos-1_06604 FINAL SINGLE POINT ENERGY -76.375021770522 Magnitude (Debye) : 1.94481 O -0.297240 -0.463361 0.571063 H 0.013827 -0.562160 1.481610 H -1.107864 0.095049 0.678911 Water-30water-NPT-pos-1_06605 FINAL SINGLE POINT ENERGY -76.374440777384 Magnitude (Debye) : 1.94858 O -0.300034 -0.465857 0.569475 H 0.012072 -0.561837 1.508294 H -1.095636 0.098852 0.663535 Water-30water-NPT-pos-1_06606 FINAL SINGLE POINT ENERGY -76.373725140680 Magnitude (Debye) : 1.94343 O -0.302988 -0.468238 0.568942 H 0.008438 -0.560103 1.524479 H -1.080088 0.100346 0.645952 Water-30water-NPT-pos-1_06607 FINAL SINGLE POINT ENERGY -76.373919452791 Magnitude (Debye) : 1.92965 O -0.305680 -0.470733 0.569717 H 0.001113 -0.556550 1.525339 H -1.065950 0.102754 0.626923 Water-30water-NPT-pos-1_06608 FINAL SINGLE POINT ENERGY -76.375140326303 Magnitude (Debye) : 1.90971 O -0.307839 -0.473524 0.571720 H -0.009941 -0.551333 1.511412 H -1.057438 0.109095 0.606997 Water-30water-NPT-pos-1_06609 FINAL SINGLE POINT ENERGY -76.376072059601 Magnitude (Debye) : 1.88819 O -0.309492 -0.476631 0.574551 H -0.023010 -0.545075 1.488699 H -1.055860 0.120299 0.586397 Water-30water-NPT-pos-1_06610 FINAL SINGLE POINT ENERGY -76.375405643357 Magnitude (Debye) : 1.87031 O -0.311006 -0.479877 0.577501 H -0.034835 -0.538682 1.468186 H -1.058836 0.134405 0.565248 Water-30water-NPT-pos-1_06611 FINAL SINGLE POINT ENERGY -76.374342097543 Magnitude (Debye) : 1.85900 O -0.312895 -0.482990 0.579767 H -0.041823 -0.532895 1.462184 H -1.062001 0.147748 0.543915 Water-30water-NPT-pos-1_06612 FINAL SINGLE POINT ENERGY -76.374583023265 Magnitude (Debye) : 1.85332 O -0.315501 -0.485768 0.580963 H -0.042651 -0.527700 1.476049 H -1.061479 0.156962 0.523089 Water-30water-NPT-pos-1_06613 FINAL SINGLE POINT ENERGY -76.374870351210 Magnitude (Debye) : 1.85027 O -0.318796 -0.488166 0.581448 H -0.039708 -0.522286 1.503261 H -1.055407 0.160355 0.503600 Water-30water-NPT-pos-1_06614 FINAL SINGLE POINT ENERGY -76.374036947224 Magnitude (Debye) : 1.84710 O -0.322484 -0.490280 0.581971 H -0.037194 -0.515703 1.531218 H -1.044349 0.158388 0.486093 Water-30water-NPT-pos-1_06615 FINAL SINGLE POINT ENERGY -76.372989247194 Magnitude (Debye) : 1.84212 O -0.326173 -0.492310 0.583189 H -0.038608 -0.507376 1.549206 H -1.031013 0.153500 0.470769 Water-30water-NPT-pos-1_06616 FINAL SINGLE POINT ENERGY -76.373046228716 Magnitude (Debye) : 1.83503 O -0.329502 -0.494496 0.585459 H -0.045730 -0.497166 1.551663 H -1.019303 0.149303 0.457308 Water-30water-NPT-pos-1_06617 FINAL SINGLE POINT ENERGY -76.374371390205 Magnitude (Debye) : 1.82750 O -0.332263 -0.497032 0.588796 H -0.058478 -0.485224 1.538702 H -1.012595 0.148981 0.445084 Water-30water-NPT-pos-1_06618 FINAL SINGLE POINT ENERGY -76.375502934117 Magnitude (Debye) : 1.82339 O -0.334513 -0.499962 0.592843 H -0.074918 -0.471775 1.516249 H -1.011878 0.153472 0.433628 Water-30water-NPT-pos-1_06619 FINAL SINGLE POINT ENERGY -76.375017452652 Magnitude (Debye) : 1.82699 O -0.336600 -0.503168 0.596870 H -0.091477 -0.456820 1.495665 H -1.015266 0.160880 0.422976 Water-30water-NPT-pos-1_06620 FINAL SINGLE POINT ENERGY -76.374238790988 Magnitude (Debye) : 1.83986 O -0.338989 -0.506466 0.600024 H -0.104202 -0.439893 1.489916 H -1.019406 0.167766 0.413572 Water-30water-NPT-pos-1_06621 FINAL SINGLE POINT ENERGY -76.374881753517 Magnitude (Debye) : 1.85969 O -0.341979 -0.509701 0.601916 H -0.111304 -0.420434 1.504627 H -1.021405 0.171076 0.405918 Water-30water-NPT-pos-1_06622 FINAL SINGLE POINT ENERGY -76.375397626630 Magnitude (Debye) : 1.88205 O -0.345545 -0.512767 0.602982 H -0.114441 -0.398755 1.532686 H -1.019994 0.169375 0.400227 Water-30water-NPT-pos-1_06623 FINAL SINGLE POINT ENERGY -76.374532802887 Magnitude (Debye) : 1.90231 O -0.349442 -0.515607 0.604081 H -0.116814 -0.376223 1.560673 H -1.015780 0.163157 0.396213 Water-30water-NPT-pos-1_06624 FINAL SINGLE POINT ENERGY -76.373416180714 Magnitude (Debye) : 1.91698 O -0.353364 -0.518243 0.605963 H -0.120958 -0.354537 1.577408 H -1.010901 0.154490 0.393052 Water-30water-NPT-pos-1_06625 FINAL SINGLE POINT ENERGY -76.373512120231 Magnitude (Debye) : 1.92456 O -0.357053 -0.520758 0.609047 H -0.128011 -0.335062 1.577222 H -1.008176 0.146134 0.389578 Water-30water-NPT-pos-1_06626 FINAL SINGLE POINT ENERGY -76.374898657601 Magnitude (Debye) : 1.92579 O -0.360378 -0.523239 0.613382 H -0.137703 -0.318415 1.560240 H -1.009833 0.140211 0.384688 Water-30water-NPT-pos-1_06627 FINAL SINGLE POINT ENERGY -76.376026849351 Magnitude (Debye) : 1.92351 O -0.363414 -0.525728 0.618621 H -0.148382 -0.304072 1.532349 H -1.016340 0.137005 0.377816 Water-30water-NPT-pos-1_06628 FINAL SINGLE POINT ENERGY -76.375453378816 Magnitude (Debye) : 1.92167 O -0.366450 -0.528235 0.624037 H -0.157112 -0.289960 1.504775 H -1.026183 0.134785 0.369145 Water-30water-NPT-pos-1_06629 FINAL SINGLE POINT ENERGY -76.374467196226 Magnitude (Debye) : 1.92309 O -0.369876 -0.530787 0.628751 H -0.160472 -0.272824 1.490648 H -1.036805 0.130874 0.359410 Water-30water-NPT-pos-1_06630 FINAL SINGLE POINT ENERGY -76.375013027350 Magnitude (Debye) : 1.92748 O -0.373964 -0.533381 0.632298 H -0.156645 -0.250453 1.496447 H -1.045906 0.123084 0.349505 Water-30water-NPT-pos-1_06631 FINAL SINGLE POINT ENERGY -76.375623444400 Magnitude (Debye) : 1.93170 O -0.378700 -0.535885 0.635019 H -0.147056 -0.224126 1.516111 H -1.052344 0.110646 0.340114 Water-30water-NPT-pos-1_06632 FINAL SINGLE POINT ENERGY -76.374756523542 Magnitude (Debye) : 1.93194 O -0.383845 -0.538110 0.637712 H -0.135217 -0.197704 1.536776 H -1.056423 0.094411 0.331447 Water-30water-NPT-pos-1_06633 FINAL SINGLE POINT ENERGY -76.373449933666 Magnitude (Debye) : 1.92568 O -0.389081 -0.539943 0.641094 H -0.124552 -0.174974 1.547413 H -1.059659 0.076464 0.323163 Water-30water-NPT-pos-1_06634 FINAL SINGLE POINT ENERGY -76.373310177168 Magnitude (Debye) : 1.91238 O -0.394131 -0.541394 0.645565 H -0.117299 -0.158204 1.542238 H -1.064082 0.059314 0.314576 Water-30water-NPT-pos-1_06635 FINAL SINGLE POINT ENERGY -76.374601921900 Magnitude (Debye) : 1.89366 O -0.398851 -0.542550 0.651172 H -0.114154 -0.147699 1.520919 H -1.071174 0.044831 0.305118 Water-30water-NPT-pos-1_06636 FINAL SINGLE POINT ENERGY -76.375849651747 Magnitude (Debye) : 1.87328 O -0.403306 -0.543548 0.657589 H -0.114008 -0.141487 1.488395 H -1.080949 0.033432 0.294832 Water-30water-NPT-pos-1_06637 FINAL SINGLE POINT ENERGY -76.375456918393 Magnitude (Debye) : 1.85636 O -0.407792 -0.544604 0.664132 H -0.113731 -0.135031 1.454529 H -1.091848 0.024093 0.284515 Water-30water-NPT-pos-1_06638 FINAL SINGLE POINT ENERGY -76.374458735628 Magnitude (Debye) : 1.84710 O -0.412735 -0.546006 0.669961 H -0.108882 -0.122104 1.431328 H -1.101602 0.015213 0.275358 Water-30water-NPT-pos-1_06639 FINAL SINGLE POINT ENERGY -76.374964060058 Magnitude (Debye) : 1.84669 O -0.418432 -0.547953 0.674594 H -0.096585 -0.098554 1.425412 H -1.108394 0.005677 0.268373 Water-30water-NPT-pos-1_06640 FINAL SINGLE POINT ENERGY -76.375592910778 Magnitude (Debye) : 1.85341 O -0.424816 -0.550334 0.678308 H -0.078540 -0.066345 1.432123 H -1.111651 -0.004490 0.263923 Water-30water-NPT-pos-1_06641 FINAL SINGLE POINT ENERGY -76.374544364046 Magnitude (Debye) : 1.86402 O -0.431516 -0.552823 0.681839 H -0.059829 -0.031994 1.440325 H -1.112182 -0.014139 0.261553 Water-30water-NPT-pos-1_06642 FINAL SINGLE POINT ENERGY -76.372884227005 Magnitude (Debye) : 1.87523 O -0.438106 -0.555128 0.685864 H -0.045503 -0.002066 1.440464 H -1.111701 -0.021528 0.260170 Water-30water-NPT-pos-1_06643 FINAL SINGLE POINT ENERGY -76.372500551911 Magnitude (Debye) : 1.88491 O -0.444275 -0.557087 0.690768 H -0.038752 0.019192 1.427660 H -1.111920 -0.025147 0.258564 Water-30water-NPT-pos-1_06644 FINAL SINGLE POINT ENERGY -76.373873398241 Magnitude (Debye) : 1.89270 O -0.449917 -0.558649 0.696609 H -0.040442 0.030399 1.401606 H -1.113601 -0.024520 0.256029 Water-30water-NPT-pos-1_06645 FINAL SINGLE POINT ENERGY -76.375613010330 Magnitude (Debye) : 1.89993 O -0.455174 -0.559872 0.703129 H -0.048930 0.033320 1.366115 H -1.116154 -0.020546 0.252686 Water-30water-NPT-pos-1_06646 FINAL SINGLE POINT ENERGY -76.375827829160 Magnitude (Debye) : 1.90895 O -0.460411 -0.560970 0.709793 H -0.059875 0.033231 1.328793 H -1.118088 -0.015151 0.249271 Water-30water-NPT-pos-1_06647 FINAL SINGLE POINT ENERGY -76.374834256493 Magnitude (Debye) : 1.92198 O -0.466119 -0.562319 0.715930 H -0.066996 0.038140 1.299411 H -1.117944 -0.010461 0.246570 Water-30water-NPT-pos-1_06648 FINAL SINGLE POINT ENERGY -76.374930968188 Magnitude (Debye) : 1.93969 O -0.472656 -0.564240 0.721083 H -0.065309 0.054401 1.284959 H -1.115106 -0.007953 0.244899 Water-30water-NPT-pos-1_06649 FINAL SINGLE POINT ENERGY -76.375676498509 Magnitude (Debye) : 1.96009 O -0.479970 -0.566645 0.725349 H -0.055285 0.080700 1.284465 H -1.110104 -0.007960 0.243852 Water-30water-NPT-pos-1_06650 FINAL SINGLE POINT ENERGY -76.374991958938 Magnitude (Debye) : 1.97886 O -0.487638 -0.569078 0.729257 H -0.042365 0.108740 1.290831 H -1.104406 -0.009704 0.242376 Water-30water-NPT-pos-1_06651 FINAL SINGLE POINT ENERGY -76.373339528062 Magnitude (Debye) : 1.99150 O -0.495166 -0.571069 0.733360 H -0.032739 0.129501 1.296789 H -1.099799 -0.011841 0.239159 Water-30water-NPT-pos-1_06652 FINAL SINGLE POINT ENERGY -76.372583923358 Magnitude (Debye) : 1.99505 O -0.502213 -0.572324 0.738002 H -0.030623 0.137159 1.297908 H -1.097570 -0.013295 0.233247 Water-30water-NPT-pos-1_06653 FINAL SINGLE POINT ENERGY -76.373540056453 Magnitude (Debye) : 1.98846 O -0.508667 -0.572732 0.743265 H -0.037578 0.129890 1.292905 H -1.097880 -0.013936 0.224596 Water-30water-NPT-pos-1_06654 FINAL SINGLE POINT ENERGY -76.375178211500 Magnitude (Debye) : 1.97266 O -0.514666 -0.572367 0.748973 H -0.052345 0.109916 1.283490 H -1.099734 -0.014703 0.214181 Water-30water-NPT-pos-1_06655 FINAL SINGLE POINT ENERGY -76.375602344908 Magnitude (Debye) : 1.95057 O -0.520569 -0.571531 0.754712 H -0.070670 0.083675 1.274490 H -1.101539 -0.017073 0.203572 Water-30water-NPT-pos-1_06656 FINAL SINGLE POINT ENERGY -76.374662386275 Magnitude (Debye) : 1.92673 O -0.526878 -0.570758 0.759918 H -0.085865 0.061025 1.273326 H -1.101888 -0.022256 0.194250 Water-30water-NPT-pos-1_06657 FINAL SINGLE POINT ENERGY -76.374746557790 Magnitude (Debye) : 1.90552 O -0.534001 -0.570583 0.764123 H -0.091998 0.050754 1.286642 H -1.100175 -0.030484 0.187003 Water-30water-NPT-pos-1_06658 FINAL SINGLE POINT ENERGY -76.375900197147 Magnitude (Debye) : 1.88908 O -0.541919 -0.571123 0.767342 H -0.089022 0.053619 1.314520 H -1.096845 -0.040662 0.181602 Water-30water-NPT-pos-1_06659 FINAL SINGLE POINT ENERGY -76.375551630260 Magnitude (Debye) : 1.87683 O -0.550168 -0.572057 0.770110 H -0.083170 0.062158 1.349695 H -1.093221 -0.050583 0.176895 Water-30water-NPT-pos-1_06660 FINAL SINGLE POINT ENERGY -76.373726049727 Magnitude (Debye) : 1.86650 O -0.558190 -0.572995 0.773092 H -0.081945 0.067559 1.383093 H -1.090844 -0.057747 0.171424 Water-30water-NPT-pos-1_06661 FINAL SINGLE POINT ENERGY -76.372542931814 Magnitude (Debye) : 1.85586 O -0.565619 -0.573693 0.776741 H -0.090460 0.064223 1.408116 H -1.090555 -0.060468 0.164433 Water-30water-NPT-pos-1_06662 FINAL SINGLE POINT ENERGY -76.373138739338 Magnitude (Debye) : 1.84417 O -0.572370 -0.574057 0.781186 H -0.110590 0.050533 1.421824 H -1.091899 -0.058600 0.156637 Water-30water-NPT-pos-1_06663 FINAL SINGLE POINT ENERGY -76.374616129626 Magnitude (Debye) : 1.83281 O -0.578616 -0.574131 0.786223 H -0.141027 0.028624 1.425154 H -1.093379 -0.053413 0.150045 Water-30water-NPT-pos-1_06664 FINAL SINGLE POINT ENERGY -76.375041168125 Magnitude (Debye) : 1.82488 O -0.584731 -0.574147 0.791362 H -0.177402 0.004320 1.423321 H -1.093329 -0.046796 0.146975 Water-30water-NPT-pos-1_06665 FINAL SINGLE POINT ENERGY -76.374116918641 Magnitude (Debye) : 1.82406 O -0.591185 -0.574544 0.795915 H -0.213133 -0.013601 1.425488 H -1.090767 -0.040346 0.148940 Water-30water-NPT-pos-1_06666 FINAL SINGLE POINT ENERGY -76.374271471887 Magnitude (Debye) : 1.83333 O -0.598322 -0.575771 0.799303 H -0.242569 -0.017233 1.440712 H -1.085873 -0.034675 0.155965 Water-30water-NPT-pos-1_06667 FINAL SINGLE POINT ENERGY -76.375685865453 Magnitude (Debye) : 1.85376 O -0.606082 -0.577910 0.801541 H -0.265372 -0.005943 1.470287 H -1.079982 -0.029099 0.166462 Water-30water-NPT-pos-1_06668 FINAL SINGLE POINT ENERGY -76.375651404187 Magnitude (Debye) : 1.88285 O -0.614048 -0.580608 0.803295 H -0.286219 0.012936 1.506204 H -1.075133 -0.021929 0.177805 Water-30water-NPT-pos-1_06669 FINAL SINGLE POINT ENERGY -76.374060567419 Magnitude (Debye) : 1.91513 O -0.621780 -0.583403 0.805369 H -0.310255 0.030289 1.538128 H -1.073185 -0.011507 0.187500 Water-30water-NPT-pos-1_06670 FINAL SINGLE POINT ENERGY -76.372905462022 Magnitude (Debye) : 1.94513 O -0.629044 -0.585914 0.808271 H -0.340428 0.039688 1.558862 H -1.074893 0.002502 0.194478 Water-30water-NPT-pos-1_06671 FINAL SINGLE POINT ENERGY -76.373261245414 Magnitude (Debye) : 1.96939 O -0.635841 -0.587861 0.812114 H -0.377291 0.038277 1.565610 H -1.079601 0.018491 0.199524 Water-30water-NPT-pos-1_06672 FINAL SINGLE POINT ENERGY -76.374432173270 Magnitude (Debye) : 1.98646 O -0.642342 -0.589091 0.816661 H -0.419474 0.026630 1.559965 H -1.085814 0.033476 0.204492 Water-30water-NPT-pos-1_06673 FINAL SINGLE POINT ENERGY -76.374773962732 Magnitude (Debye) : 1.99671 O -0.648808 -0.589655 0.821411 H -0.464179 0.008797 1.548035 H -1.092088 0.044339 0.211032 Water-30water-NPT-pos-1_06674 FINAL SINGLE POINT ENERGY -76.373727874097 Magnitude (Debye) : 2.00234 O -0.655492 -0.589866 0.825677 H -0.507942 -0.007996 1.540027 H -1.097656 0.048920 0.219688 Water-30water-NPT-pos-1_06675 FINAL SINGLE POINT ENERGY -76.373277810981 Magnitude (Debye) : 2.00657 O -0.662540 -0.590158 0.828841 H -0.548119 -0.016202 1.546609 H -1.102676 0.046678 0.229595 Water-30water-NPT-pos-1_06676 FINAL SINGLE POINT ENERGY -76.374362832765 Magnitude (Debye) : 2.01127 O -0.669898 -0.590733 0.830813 H -0.584363 -0.013801 1.571321 H -1.108204 0.038854 0.238678 Water-30water-NPT-pos-1_06677 FINAL SINGLE POINT ENERGY -76.374726809096 Magnitude (Debye) : 2.01509 O -0.677367 -0.591405 0.832195 H -0.618070 -0.006360 1.607265 H -1.115890 0.028044 0.244279 Water-30water-NPT-pos-1_06678 FINAL SINGLE POINT ENERGY -76.373575711790 Magnitude (Debye) : 2.01472 O -0.684750 -0.591842 0.833842 H -0.650586 -0.001925 1.643084 H -1.127306 0.017040 0.244191 Water-30water-NPT-pos-1_06679 FINAL SINGLE POINT ENERGY -76.372525912238 Magnitude (Debye) : 2.00725 O -0.691956 -0.591777 0.836366 H -0.682444 -0.006214 1.669455 H -1.143043 0.007358 0.237837 Water-30water-NPT-pos-1_06680 FINAL SINGLE POINT ENERGY -76.372866191933 Magnitude (Debye) : 1.99137 O -0.699021 -0.591035 0.839965 H -0.713577 -0.021444 1.681382 H -1.162200 -0.001521 0.226831 Water-30water-NPT-pos-1_06681 FINAL SINGLE POINT ENERGY -76.374293769883 Magnitude (Debye) : 1.96784 O -0.706069 -0.589555 0.844447 H -0.743702 -0.046591 1.678545 H -1.182764 -0.011554 0.214358 Water-30water-NPT-pos-1_06682 FINAL SINGLE POINT ENERGY -76.375283071248 Magnitude (Debye) : 1.93946 O -0.713231 -0.587461 0.849292 H -0.772703 -0.077572 1.665641 H -1.202559 -0.024815 0.203810 Water-30water-NPT-pos-1_06683 FINAL SINGLE POINT ENERGY -76.374733206808 Magnitude (Debye) : 1.91092 O -0.720564 -0.585109 0.853727 H -0.801038 -0.107487 1.652506 H -1.220083 -0.042451 0.197603 Water-30water-NPT-pos-1_06684 FINAL SINGLE POINT ENERGY -76.374165280870 Magnitude (Debye) : 1.88756 O -0.728012 -0.582996 0.856937 H -0.829951 -0.128597 1.651325 H -1.234991 -0.064193 0.196488 Water-30water-NPT-pos-1_06685 FINAL SINGLE POINT ENERGY -76.375257776146 Magnitude (Debye) : 1.87355 O -0.735431 -0.581463 0.858596 H -0.860679 -0.137105 1.668347 H -1.248294 -0.088302 0.199358 Water-30water-NPT-pos-1_06686 FINAL SINGLE POINT ENERGY -76.375965576781 Magnitude (Debye) : 1.87019 O -0.742695 -0.580494 0.859235 H -0.893017 -0.136069 1.697598 H -1.262190 -0.111943 0.203595 Water-30water-NPT-pos-1_06687 FINAL SINGLE POINT ENERGY -76.374833482686 Magnitude (Debye) : 1.87537 O -0.749740 -0.579877 0.859832 H -0.925303 -0.131860 1.726348 H -1.279234 -0.132171 0.206176 Water-30water-NPT-pos-1_06688 FINAL SINGLE POINT ENERGY -76.373414472190 Magnitude (Debye) : 1.88521 O -0.756584 -0.579396 0.861155 H -0.955589 -0.129654 1.743757 H -1.300930 -0.147268 0.205411 Water-30water-NPT-pos-1_06689 FINAL SINGLE POINT ENERGY -76.373301028585 Magnitude (Debye) : 1.89662 O -0.763345 -0.578878 0.863483 H -0.982483 -0.132022 1.744304 H -1.326593 -0.157500 0.202139 Water-30water-NPT-pos-1_06690 FINAL SINGLE POINT ENERGY -76.374351092111 Magnitude (Debye) : 1.90838 O -0.770214 -0.578211 0.866632 H -1.005515 -0.139066 1.727996 H -1.353590 -0.164642 0.199188 Water-30water-NPT-pos-1_06691 FINAL SINGLE POINT ENERGY -76.375160680554 Magnitude (Debye) : 1.92064 O -0.777352 -0.577410 0.870073 H -1.025423 -0.148541 1.700199 H -1.378691 -0.170802 0.199621 Water-30water-NPT-pos-1_06692 FINAL SINGLE POINT ENERGY -76.374652292127 Magnitude (Debye) : 1.93447 O -0.784797 -0.576668 0.873061 H -1.044389 -0.155926 1.671213 H -1.399389 -0.177492 0.205213 Water-30water-NPT-pos-1_06693 FINAL SINGLE POINT ENERGY -76.374009983445 Magnitude (Debye) : 1.95146 O -0.792436 -0.576305 0.874851 H -1.065518 -0.155653 1.653305 H -1.414645 -0.185228 0.215777 Water-30water-NPT-pos-1_06694 FINAL SINGLE POINT ENERGY -76.374738750684 Magnitude (Debye) : 1.97265 O -0.800128 -0.576547 0.875162 H -1.090547 -0.144747 1.653316 H -1.425139 -0.193466 0.229193 Water-30water-NPT-pos-1_06695 FINAL SINGLE POINT ENERGY -76.375209350260 Magnitude (Debye) : 1.99662 O -0.807857 -0.577320 0.874476 H -1.117571 -0.125854 1.667208 H -1.433043 -0.200811 0.241979 Water-30water-NPT-pos-1_06696 FINAL SINGLE POINT ENERGY -76.373953236055 Magnitude (Debye) : 2.01930 O -0.815707 -0.578352 0.873688 H -1.142187 -0.105111 1.684542 H -1.441141 -0.205566 0.250423 Water-30water-NPT-pos-1_06697 FINAL SINGLE POINT ENERGY -76.372237078635 Magnitude (Debye) : 2.03618 O -0.823786 -0.579363 0.873544 H -1.160288 -0.088125 1.695953 H -1.451355 -0.206595 0.252104 Water-30water-NPT-pos-1_06698 FINAL SINGLE POINT ENERGY -76.371699183895 Magnitude (Debye) : 2.04407 O -0.832224 -0.580142 0.874376 H -1.169497 -0.078184 1.696251 H -1.463467 -0.204038 0.247056 Water-30water-NPT-pos-1_06699 FINAL SINGLE POINT ENERGY -76.372573538184 Magnitude (Debye) : 2.04158 O -0.841163 -0.580554 0.876104 H -1.169396 -0.076075 1.684598 H -1.475177 -0.199275 0.237611 Water-30water-NPT-pos-1_06700 FINAL SINGLE POINT ENERGY -76.373829344999 Magnitude (Debye) : 2.02914 O -0.850691 -0.580598 0.878336 H -1.161441 -0.080085 1.664277 H -1.483416 -0.194184 0.227075 Water-30water-NPT-pos-1_06701 FINAL SINGLE POINT ENERGY -76.374230490150 Magnitude (Debye) : 2.00922 O -0.860754 -0.580457 0.880463 H -1.148780 -0.085865 1.642565 H -1.485791 -0.190326 0.218282 Water-30water-NPT-pos-1_06702 FINAL SINGLE POINT ENERGY -76.374054513809 Magnitude (Debye) : 1.98610 O -0.871152 -0.580488 0.881800 H -1.135477 -0.087093 1.629341 H -1.481421 -0.188451 0.212693 Water-30water-NPT-pos-1_06703 FINAL SINGLE POINT ENERGY -76.374824774070 Magnitude (Debye) : 1.96448 O -0.881640 -0.581050 0.881916 H -1.124486 -0.078519 1.632170 H -1.471190 -0.188250 0.210026 Water-30water-NPT-pos-1_06704 FINAL SINGLE POINT ENERGY -76.375891945720 Magnitude (Debye) : 1.94748 O -0.892057 -0.582237 0.881022 H -1.115738 -0.060179 1.650052 H -1.457559 -0.188303 0.208313 Water-30water-NPT-pos-1_06705 FINAL SINGLE POINT ENERGY -76.375326486221 Magnitude (Debye) : 1.93556 O -0.902322 -0.583863 0.879887 H -1.106986 -0.037333 1.673974 H -1.443808 -0.186383 0.204540 Water-30water-NPT-pos-1_06706 FINAL SINGLE POINT ENERGY -76.373602796569 Magnitude (Debye) : 1.92709 O -0.912373 -0.585666 0.879334 H -1.096181 -0.016299 1.693542 H -1.432576 -0.180369 0.196153 Water-30water-NPT-pos-1_06707 FINAL SINGLE POINT ENERGY -76.372536017843 Magnitude (Debye) : 1.91990 O -0.922199 -0.587417 0.879835 H -1.082545 -0.001480 1.701575 H -1.424388 -0.169449 0.182892 Water-30water-NPT-pos-1_06708 FINAL SINGLE POINT ENERGY -76.372945052136 Magnitude (Debye) : 1.91278 O -0.931871 -0.588938 0.881411 H -1.066439 0.005318 1.695120 H -1.417437 -0.154646 0.167380 Water-30water-NPT-pos-1_06709 FINAL SINGLE POINT ENERGY -76.374294965917 Magnitude (Debye) : 1.90599 O -0.941491 -0.590142 0.883731 H -1.048951 0.004855 1.675311 H -1.408849 -0.138183 0.153753 Water-30water-NPT-pos-1_06710 FINAL SINGLE POINT ENERGY -76.375341448146 Magnitude (Debye) : 1.90104 O -0.951122 -0.591119 0.886250 H -1.031492 0.000614 1.647347 H -1.396239 -0.122359 0.145572 Water-30water-NPT-pos-1_06711 FINAL SINGLE POINT ENERGY -76.375358097042 Magnitude (Debye) : 1.90039 O -0.960755 -0.592175 0.888322 H -1.015354 -0.001246 1.620037 H -1.378572 -0.108687 0.144384 Water-30water-NPT-pos-1_06712 FINAL SINGLE POINT ENERGY -76.375292610070 Magnitude (Debye) : 1.90714 O -0.970327 -0.593745 0.889426 H -1.001189 0.006191 1.602887 H -1.356324 -0.097415 0.149156 Water-30water-NPT-pos-1_06713 FINAL SINGLE POINT ENERGY -76.375869049430 Magnitude (Debye) : 1.92354 O -0.979750 -0.596095 0.889521 H -0.988781 0.025878 1.600130 H -1.331160 -0.087371 0.156491 Water-30water-NPT-pos-1_06714 FINAL SINGLE POINT ENERGY -76.375697872670 Magnitude (Debye) : 1.94872 O -0.988925 -0.599111 0.889174 H -0.977656 0.053720 1.607556 H -1.305146 -0.076356 0.161755 Water-30water-NPT-pos-1_06715 FINAL SINGLE POINT ENERGY -76.374183412313 Magnitude (Debye) : 1.97809 O -0.997763 -0.602404 0.889152 H -0.967819 0.081669 1.616773 H -1.279636 -0.062441 0.161212 Water-30water-NPT-pos-1_06716 FINAL SINGLE POINT ENERGY -76.372507345225 Magnitude (Debye) : 2.00575 O -1.006239 -0.605508 0.889940 H -0.959786 0.102513 1.620738 H -1.254511 -0.045627 0.154182 Water-30water-NPT-pos-1_06717 FINAL SINGLE POINT ENERGY -76.371779776505 Magnitude (Debye) : 2.02687 O -1.014390 -0.607989 0.891592 H -0.954236 0.111983 1.615838 H -1.228523 -0.028366 0.143335 Water-30water-NPT-pos-1_06718 FINAL SINGLE POINT ENERGY -76.372271327439 Magnitude (Debye) : 2.03840 O -1.022272 -0.609535 0.893851 H -0.951673 0.108987 1.601906 H -1.200348 -0.014375 0.132829 Water-30water-NPT-pos-1_06719 FINAL SINGLE POINT ENERGY -76.373396431590 Magnitude (Debye) : 2.03915 O -1.029926 -0.610067 0.896304 H -0.952200 0.095614 1.582000 H -1.169354 -0.006938 0.126083 Water-30water-NPT-pos-1_06720 FINAL SINGLE POINT ENERGY -76.374048426020 Magnitude (Debye) : 2.03009 O -1.037375 -0.609814 0.898468 H -0.955386 0.077227 1.562290 H -1.135719 -0.007807 0.124477 Water-30water-NPT-pos-1_06721 FINAL SINGLE POINT ENERGY -76.374008518708 Magnitude (Debye) : 2.01466 O -1.044636 -0.609284 0.899885 H -0.960351 0.061655 1.551063 H -1.100137 -0.016757 0.126989 Water-30water-NPT-pos-1_06722 FINAL SINGLE POINT ENERGY -76.374417444044 Magnitude (Debye) : 1.99769 O -1.051718 -0.609036 0.900321 H -0.966298 0.055697 1.555169 H -1.063383 -0.031626 0.130511 Water-30water-NPT-pos-1_06723 FINAL SINGLE POINT ENERGY -76.375272078654 Magnitude (Debye) : 1.98265 O -1.058604 -0.609328 0.900022 H -0.973274 0.060145 1.574979 H -1.025868 -0.048980 0.130926 Water-30water-NPT-pos-1_06724 FINAL SINGLE POINT ENERGY -76.375162247646 Magnitude (Debye) : 1.96942 O -1.065257 -0.609992 0.899621 H -0.982237 0.069429 1.603693 H -0.987469 -0.065606 0.125098 Water-30water-NPT-pos-1_06725 FINAL SINGLE POINT ENERGY -76.373908302030 Magnitude (Debye) : 1.95511 O -1.071640 -0.610636 0.899701 H -0.994274 0.076421 1.632061 H -0.947871 -0.080218 0.113048 Water-30water-NPT-pos-1_06726 FINAL SINGLE POINT ENERGY -76.372567573358 Magnitude (Debye) : 1.93667 O -1.077721 -0.610858 0.900493 H -1.009964 0.076227 1.652611 H -0.907247 -0.093870 0.098446 Water-30water-NPT-pos-1_06727 FINAL SINGLE POINT ENERGY -76.372216378790 Magnitude (Debye) : 1.91269 O -1.083456 -0.610388 0.901903 H -1.029247 0.067062 1.661149 H -0.866548 -0.108715 0.086756 Water-30water-NPT-pos-1_06728 FINAL SINGLE POINT ENERGY -76.373167539789 Magnitude (Debye) : 1.88366 O -1.088807 -0.609169 0.903658 H -1.051556 0.050004 1.657009 H -0.827158 -0.126477 0.082723 Water-30water-NPT-pos-1_06729 FINAL SINGLE POINT ENERGY -76.374540227631 Magnitude (Debye) : 1.85175 O -1.093763 -0.607407 0.905402 H -1.076055 0.028851 1.643243 H -0.790259 -0.147626 0.088755 Water-30water-NPT-pos-1_06730 FINAL SINGLE POINT ENERGY -76.375019104882 Magnitude (Debye) : 1.82080 O -1.098355 -0.605566 0.906735 H -1.101967 0.010031 1.626619 H -0.756245 -0.171233 0.104314 Water-30water-NPT-pos-1_06731 FINAL SINGLE POINT ENERGY -76.374683444309 Magnitude (Debye) : 1.79635 O -1.102665 -0.604265 0.907321 H -1.128934 0.001211 1.615856 H -0.724321 -0.195147 0.126027 Water-30water-NPT-pos-1_06732 FINAL SINGLE POINT ENERGY -76.374729064216 Magnitude (Debye) : 1.78414 O -1.106825 -0.603988 0.907144 H -1.157071 0.007220 1.616494 H -0.692460 -0.216494 0.148672 Water-30water-NPT-pos-1_06733 FINAL SINGLE POINT ENERGY -76.374819482227 Magnitude (Debye) : 1.78652 O -1.111006 -0.604777 0.906658 H -1.186308 0.026233 1.626122 H -0.658209 -0.232717 0.167458 Water-30water-NPT-pos-1_06734 FINAL SINGLE POINT ENERGY -76.373946960918 Magnitude (Debye) : 1.80024 O -1.115339 -0.606253 0.906469 H -1.215792 0.051412 1.636501 H -0.620448 -0.242919 0.180852 Water-30water-NPT-pos-1_06735 FINAL SINGLE POINT ENERGY -76.372355049487 Magnitude (Debye) : 1.81919 O -1.119815 -0.607876 0.906909 H -1.244134 0.075581 1.639446 H -0.580743 -0.248363 0.191490 Water-30water-NPT-pos-1_06736 FINAL SINGLE POINT ENERGY -76.371261628717 Magnitude (Debye) : 1.83820 O -1.124283 -0.609178 0.907970 H -1.270021 0.093847 1.630067 H -0.542750 -0.251547 0.204101 Water-30water-NPT-pos-1_06737 FINAL SINGLE POINT ENERGY -76.371700525448 Magnitude (Debye) : 1.85428 O -1.128544 -0.609875 0.909459 H -1.292666 0.104085 1.607205 H -0.510378 -0.254871 0.222648 Water-30water-NPT-pos-1_06738 FINAL SINGLE POINT ENERGY -76.373533892684 Magnitude (Debye) : 1.86603 O -1.132427 -0.609920 0.911130 H -1.312079 0.106940 1.573074 H -0.486188 -0.259848 0.248749 Water-30water-NPT-pos-1_06739 FINAL SINGLE POINT ENERGY -76.375350907295 Magnitude (Debye) : 1.87367 O -1.135839 -0.609531 0.912722 H -1.329303 0.106001 1.532883 H -0.470498 -0.266853 0.281326 Water-30water-NPT-pos-1_06740 FINAL SINGLE POINT ENERGY -76.375893336733 Magnitude (Debye) : 1.87969 O -1.138783 -0.609169 0.914004 H -1.346484 0.107537 1.493918 H -0.461021 -0.275144 0.316916 Water-30water-NPT-pos-1_06741 FINAL SINGLE POINT ENERGY -76.375679977212 Magnitude (Debye) : 1.88838 O -1.141385 -0.609368 0.914878 H -1.366206 0.118146 1.462932 H -0.453172 -0.283097 0.350565 Water-30water-NPT-pos-1_06742 FINAL SINGLE POINT ENERGY -76.375781492779 Magnitude (Debye) : 1.90294 O -1.143889 -0.610400 0.915506 H -1.389807 0.140045 1.442316 H -0.441724 -0.288894 0.377645 Water-30water-NPT-pos-1_06743 FINAL SINGLE POINT ENERGY -76.375751564889 Magnitude (Debye) : 1.92188 O -1.146544 -0.612035 0.916216 H -1.416101 0.168625 1.429011 H -0.423859 -0.291688 0.396183 Water-30water-NPT-pos-1_06744 FINAL SINGLE POINT ENERGY -76.374783401474 Magnitude (Debye) : 1.93975 O -1.149410 -0.613703 0.917241 H -1.442127 0.195680 1.417698 H -0.401330 -0.292371 0.407866 Water-30water-NPT-pos-1_06745 FINAL SINGLE POINT ENERGY -76.373403272635 Magnitude (Debye) : 1.95097 O -1.152339 -0.614818 0.918603 H -1.464825 0.213973 1.404141 H -0.379303 -0.292993 0.416564 Water-30water-NPT-pos-1_06746 FINAL SINGLE POINT ENERGY -76.372965226990 Magnitude (Debye) : 1.95228 O -1.155101 -0.615001 0.920195 H -1.482178 0.219442 1.386367 H -0.363247 -0.295517 0.425969 Water-30water-NPT-pos-1_06747 FINAL SINGLE POINT ENERGY -76.374049363643 Magnitude (Debye) : 1.94287 O -1.157505 -0.614166 0.921868 H -1.493715 0.211751 1.364652 H -0.356553 -0.300992 0.438185 Water-30water-NPT-pos-1_06748 FINAL SINGLE POINT ENERGY -76.375607530102 Magnitude (Debye) : 1.92420 O -1.159451 -0.612549 0.923479 H -1.500786 0.194484 1.341330 H -0.359482 -0.309299 0.453291 Water-30water-NPT-pos-1_06749 FINAL SINGLE POINT ENERGY -76.375967688414 Magnitude (Debye) : 1.90046 O -1.160938 -0.610698 0.924893 H -1.506640 0.175030 1.320519 H -0.368930 -0.319200 0.469408 Water-30water-NPT-pos-1_06750 FINAL SINGLE POINT ENERGY -76.375206355904 Magnitude (Debye) : 1.87853 O -1.162080 -0.609337 0.926030 H -1.515643 0.162676 1.307005 H -0.379003 -0.328583 0.483164 Water-30water-NPT-pos-1_06751 FINAL SINGLE POINT ENERGY -76.375111699339 Magnitude (Debye) : 1.86511 O -1.163115 -0.609003 0.926936 H -1.530788 0.163489 1.303688 H -0.383183 -0.335128 0.490990 Water-30water-NPT-pos-1_06752 FINAL SINGLE POINT ENERGY -76.375720456460 Magnitude (Debye) : 1.86190 O -1.164328 -0.609660 0.927795 H -1.551010 0.175493 1.309328 H -0.378140 -0.337437 0.491214 Water-30water-NPT-pos-1_06753 FINAL SINGLE POINT ENERGY -76.375381431937 Magnitude (Debye) : 1.86463 O -1.165850 -0.610776 0.928767 H -1.571743 0.190581 1.319611 H -0.366308 -0.335827 0.485374 Water-30water-NPT-pos-1_06754 FINAL SINGLE POINT ENERGY -76.373959857244 Magnitude (Debye) : 1.86733 O -1.167578 -0.611721 0.929885 H -1.587956 0.200377 1.330076 H -0.354173 -0.331868 0.477183 Water-30water-NPT-pos-1_06755 FINAL SINGLE POINT ENERGY -76.373022512849 Magnitude (Debye) : 1.86612 O -1.169304 -0.612057 0.931080 H -1.596308 0.199723 1.337846 H -0.348312 -0.327264 0.470337 Water-30water-NPT-pos-1_06756 FINAL SINGLE POINT ENERGY -76.373644200304 Magnitude (Debye) : 1.85968 O -1.170841 -0.611643 0.932261 H -1.595854 0.187441 1.342053 H -0.352678 -0.323066 0.467043 Water-30water-NPT-pos-1_06757 FINAL SINGLE POINT ENERGY -76.375110947431 Magnitude (Debye) : 1.84883 O -1.172078 -0.610648 0.933338 H -1.588143 0.166271 1.343901 H -0.367626 -0.319367 0.467466 Water-30water-NPT-pos-1_06758 FINAL SINGLE POINT ENERGY -76.375684256645 Magnitude (Debye) : 1.83681 O -1.172995 -0.609537 0.934230 H -1.577037 0.142564 1.346670 H -0.389871 -0.315230 0.469657 Water-30water-NPT-pos-1_06759 FINAL SINGLE POINT ENERGY -76.375040077418 Magnitude (Debye) : 1.82943 O -1.173676 -0.608958 0.934883 H -1.567692 0.124666 1.355057 H -0.413266 -0.308788 0.469906 Water-30water-NPT-pos-1_06760 FINAL SINGLE POINT ENERGY -76.374897117272 Magnitude (Debye) : 1.83253 O -1.174310 -0.609438 0.935327 H -1.563958 0.118622 1.372859 H -0.431238 -0.297842 0.464066 Water-30water-NPT-pos-1_06761 FINAL SINGLE POINT ENERGY -76.375634480059 Magnitude (Debye) : 1.84703 O -1.175108 -0.610998 0.935707 H -1.565600 0.123551 1.399953 H -0.440801 -0.281196 0.450010 Water-30water-NPT-pos-1_06762 FINAL SINGLE POINT ENERGY -76.375485728174 Magnitude (Debye) : 1.86759 O -1.176130 -0.613137 0.936174 H -1.568735 0.132471 1.432131 H -0.444857 -0.259790 0.429345 Water-30water-NPT-pos-1_06763 FINAL SINGLE POINT ENERGY -76.373969833962 Magnitude (Debye) : 1.88690 O -1.177239 -0.615175 0.936783 H -1.568848 0.137427 1.463959 H -0.449962 -0.236294 0.406354 Water-30water-NPT-pos-1_06764 FINAL SINGLE POINT ENERGY -76.372668754609 Magnitude (Debye) : 1.89985 O -1.178231 -0.616581 0.937500 H -1.562957 0.133068 1.491228 H -0.462304 -0.213633 0.385483 Water-30water-NPT-pos-1_06765 FINAL SINGLE POINT ENERGY -76.373003806092 Magnitude (Debye) : 1.90422 O -1.178946 -0.617102 0.938258 H -1.550177 0.117555 1.511944 H -0.485340 -0.193828 0.369580 Water-30water-NPT-pos-1_06766 FINAL SINGLE POINT ENERGY -76.374662631633 Magnitude (Debye) : 1.90012 O -1.179309 -0.616789 0.938984 H -1.531611 0.092446 1.526648 H -0.519239 -0.177457 0.359197 Water-30water-NPT-pos-1_06767 FINAL SINGLE POINT ENERGY -76.375958538800 Magnitude (Debye) : 1.89001 O -1.179333 -0.615991 0.939603 H -1.510033 0.062334 1.538582 H -0.561170 -0.163436 0.352398 Water-30water-NPT-pos-1_06768 FINAL SINGLE POINT ENERGY -76.375893146196 Magnitude (Debye) : 1.87916 O -1.179104 -0.615286 0.940039 H -1.489180 0.033831 1.553234 H -0.606212 -0.149089 0.345051 Water-30water-NPT-pos-1_06769 FINAL SINGLE POINT ENERGY -76.375574013806 Magnitude (Debye) : 1.87389 O -1.178753 -0.615252 0.940264 H -1.472196 0.012867 1.576138 H -0.649380 -0.131033 0.332302 Water-30water-NPT-pos-1_06770 FINAL SINGLE POINT ENERGY -76.375942834642 Magnitude (Debye) : 1.87725 O -1.178386 -0.616107 0.940345 H -1.459749 0.001054 1.608969 H -0.688407 -0.107258 0.311533 Water-30water-NPT-pos-1_06771 FINAL SINGLE POINT ENERGY -76.375724667243 Magnitude (Debye) : 1.88642 O -1.178024 -0.617543 0.940411 H -1.449781 -0.005093 1.647679 H -0.724935 -0.078982 0.284734 Water-30water-NPT-pos-1_06772 FINAL SINGLE POINT ENERGY -76.374060462232 Magnitude (Debye) : 1.89564 O -1.177609 -0.618957 0.940555 H -1.439281 -0.011016 1.685093 H -0.762675 -0.050125 0.257500 Water-30water-NPT-pos-1_06773 FINAL SINGLE POINT ENERGY -76.372236697093 Magnitude (Debye) : 1.90043 O -1.177077 -0.619794 0.940802 H -1.425990 -0.020940 1.714675 H -0.804751 -0.025034 0.235887 Water-30water-NPT-pos-1_06774 FINAL SINGLE POINT ENERGY -76.371974434387 Magnitude (Debye) : 1.89892 O -1.176396 -0.619736 0.941135 H -1.408987 -0.036724 1.732578 H -0.852485 -0.006676 0.223990 Water-30water-NPT-pos-1_06775 FINAL SINGLE POINT ENERGY -76.373524717508 Magnitude (Debye) : 1.89138 O -1.175570 -0.618759 0.941522 H -1.388606 -0.057898 1.738287 H -0.905459 0.004168 0.222902 Water-30water-NPT-pos-1_06776 FINAL SINGLE POINT ENERGY -76.375423820995 Magnitude (Debye) : 1.87996 O -1.174623 -0.617124 0.941917 H -1.366188 -0.081899 1.734824 H -0.962031 0.009140 0.230476 Water-30water-NPT-pos-1_06777 FINAL SINGLE POINT ENERGY -76.375999419984 Magnitude (Debye) : 1.86922 O -1.173572 -0.615354 0.942247 H -1.343718 -0.104461 1.728623 H -1.020036 0.012096 0.241678 Water-30water-NPT-pos-1_06778 FINAL SINGLE POINT ENERGY -76.375572701303 Magnitude (Debye) : 1.86550 O -1.172410 -0.614075 0.942412 H -1.323187 -0.120737 1.727883 H -1.077762 0.017941 0.250227 Water-30water-NPT-pos-1_06779 FINAL SINGLE POINT ENERGY -76.375735519077 Magnitude (Debye) : 1.87325 O -1.171107 -0.613694 0.942331 H -1.305655 -0.127728 1.738344 H -1.134757 0.029962 0.251918 Water-30water-NPT-pos-1_06780 FINAL SINGLE POINT ENERGY -76.376079843399 Magnitude (Debye) : 1.89110 O -1.169657 -0.614098 0.942018 H -1.290765 -0.126414 1.759009 H -1.191511 0.047239 0.247575 Water-30water-NPT-pos-1_06781 FINAL SINGLE POINT ENERGY -76.375118721574 Magnitude (Debye) : 1.91289 O -1.168116 -0.614730 0.941584 H -1.277352 -0.120950 1.782932 H -1.248235 0.065084 0.242313 Water-30water-NPT-pos-1_06782 FINAL SINGLE POINT ENERGY -76.373327506239 Magnitude (Debye) : 1.93216 O -1.166584 -0.614952 0.941162 H -1.264380 -0.115938 1.801976 H -1.304206 0.077953 0.242039 Water-30water-NPT-pos-1_06783 FINAL SINGLE POINT ENERGY -76.372491766363 Magnitude (Debye) : 1.94497 O -1.165170 -0.614323 0.940864 H -1.251357 -0.114570 1.810465 H -1.358150 0.081907 0.250659 Water-30water-NPT-pos-1_06784 FINAL SINGLE POINT ENERGY -76.373447379136 Magnitude (Debye) : 1.94986 O -1.163943 -0.612697 0.940759 H -1.238267 -0.118065 1.806509 H -1.408983 0.075647 0.269040 Water-30water-NPT-pos-1_06785 FINAL SINGLE POINT ENERGY -76.375201390380 Magnitude (Debye) : 1.94755 O -1.162900 -0.610235 0.940863 H -1.225378 -0.125624 1.792267 H -1.456504 0.060670 0.294969 Water-30water-NPT-pos-1_06786 FINAL SINGLE POINT ENERGY -76.375962950184 Magnitude (Debye) : 1.94134 O -1.161953 -0.607378 0.941114 H -1.213037 -0.134509 1.773797 H -1.501930 0.040927 0.323643 Water-30water-NPT-pos-1_06787 FINAL SINGLE POINT ENERGY -76.375443554305 Magnitude (Debye) : 1.93699 O -1.160936 -0.604728 0.941366 H -1.201469 -0.140615 1.759787 H -1.547857 0.021554 0.349094 Water-30water-NPT-pos-1_06788 FINAL SINGLE POINT ENERGY -76.375276469862 Magnitude (Debye) : 1.93978 O -1.159696 -0.602768 0.941435 H -1.190587 -0.140286 1.757815 H -1.596936 0.006352 0.366918 Water-30water-NPT-pos-1_06789 FINAL SINGLE POINT ENERGY -76.375805333585 Magnitude (Debye) : 1.95008 O -1.158225 -0.601530 0.941246 H -1.180008 -0.132886 1.769292 H -1.649617 -0.004753 0.376939 Water-30water-NPT-pos-1_06790 FINAL SINGLE POINT ENERGY -76.375393233410 Magnitude (Debye) : 1.96271 O -1.156709 -0.600585 0.940917 H -1.169348 -0.121363 1.788365 H -1.703181 -0.015437 0.382960 Water-30water-NPT-pos-1_06791 FINAL SINGLE POINT ENERGY -76.373772726006 Magnitude (Debye) : 1.97118 O -1.155428 -0.599363 0.940675 H -1.158491 -0.110032 1.806243 H -1.753169 -0.030195 0.389900 Water-30water-NPT-pos-1_06792 FINAL SINGLE POINT ENERGY -76.372567543174 Magnitude (Debye) : 1.97121 O -1.154622 -0.597449 0.940730 H -1.147585 -0.102261 1.815779 H -1.795521 -0.052028 0.401352 Water-30water-NPT-pos-1_06793 FINAL SINGLE POINT ENERGY -76.373051741662 Magnitude (Debye) : 1.96131 O -1.154413 -0.594698 0.941210 H -1.136857 -0.099510 1.813479 H -1.828038 -0.081668 0.418662 Water-30water-NPT-pos-1_06794 FINAL SINGLE POINT ENERGY -76.374774202338 Magnitude (Debye) : 1.94232 O -1.154760 -0.591239 0.942146 H -1.126431 -0.101196 1.799911 H -1.851177 -0.117680 0.440839 Water-30water-NPT-pos-1_06795 FINAL SINGLE POINT ENERGY -76.376018953627 Magnitude (Debye) : 1.91752 O -1.155455 -0.587437 0.943459 H -1.116181 -0.104758 1.779567 H -1.868352 -0.156938 0.464869 Water-30water-NPT-pos-1_06796 FINAL SINGLE POINT ENERGY -76.375850713992 Magnitude (Debye) : 1.89288 O -1.156167 -0.583814 0.944950 H -1.105667 -0.105994 1.760013 H -1.885376 -0.195582 0.486574 Water-30water-NPT-pos-1_06797 FINAL SINGLE POINT ENERGY -76.375468823253 Magnitude (Debye) : 1.87510 O -1.156575 -0.580851 0.946354 H -1.094290 -0.100402 1.749135 H -1.908048 -0.230628 0.502447 Water-30water-NPT-pos-1_06798 FINAL SINGLE POINT ENERGY -76.375865050252 Magnitude (Debye) : 1.86727 O -1.156573 -0.578726 0.947492 H -1.081797 -0.085774 1.750391 H -1.938374 -0.261504 0.511880 Water-30water-NPT-pos-1_06799 FINAL SINGLE POINT ENERGY -76.375752410785 Magnitude (Debye) : 1.86654 O -1.156341 -0.577208 0.948405 H -1.068817 -0.063955 1.760123 H -1.972890 -0.289891 0.517633 Water-30water-NPT-pos-1_06800 FINAL SINGLE POINT ENERGY -76.374268911122 Magnitude (Debye) : 1.86724 O -1.156200 -0.575861 0.949310 H -1.056744 -0.039525 1.770429 H -2.005077 -0.317975 0.523888 Water-30water-NPT-pos-1_06801 FINAL SINGLE POINT ENERGY -76.372666088136 Magnitude (Debye) : 1.86499 O -1.156430 -0.574306 0.950440 H -1.047105 -0.017104 1.773955 H -2.029038 -0.347059 0.534043 Water-30water-NPT-pos-1_06802 FINAL SINGLE POINT ENERGY -76.372519593199 Magnitude (Debye) : 1.85797 O -1.157160 -0.572348 0.951954 H -1.041001 0.000324 1.766500 H -2.041693 -0.377254 0.549657 Water-30water-NPT-pos-1_06803 FINAL SINGLE POINT ENERGY -76.373894697262 Magnitude (Debye) : 1.84647 O -1.158339 -0.569998 0.953899 H -1.038824 0.012009 1.747621 H -2.043567 -0.407733 0.570294 Water-30water-NPT-pos-1_06804 FINAL SINGLE POINT ENERGY -76.375303348964 Magnitude (Debye) : 1.83287 O -1.159732 -0.567458 0.956211 H -1.040160 0.019645 1.720541 H -2.038863 -0.437171 0.593733 Water-30water-NPT-pos-1_06805 FINAL SINGLE POINT ENERGY -76.375447309951 Magnitude (Debye) : 1.82200 O -1.160973 -0.565082 0.958700 H -1.043843 0.027370 1.691587 H -2.034603 -0.464271 0.616604 Water-30water-NPT-pos-1_06806 FINAL SINGLE POINT ENERGY -76.375028848539 Magnitude (Debye) : 1.81993 O -1.161715 -0.563270 0.961082 H -1.048343 0.040759 1.668303 H -2.037899 -0.488321 0.635735 Water-30water-NPT-pos-1_06807 FINAL SINGLE POINT ENERGY -76.375399482661 Magnitude (Debye) : 1.82998 O -1.161835 -0.562263 0.963116 H -1.052618 0.063820 1.655542 H -2.051688 -0.509398 0.649868 Water-30water-NPT-pos-1_06808 FINAL SINGLE POINT ENERGY -76.375792141845 Magnitude (Debye) : 1.84957 O -1.161526 -0.561953 0.964776 H -1.056848 0.095669 1.652057 H -2.072563 -0.527993 0.660245 Water-30water-NPT-pos-1_06809 FINAL SINGLE POINT ENERGY -76.374916220068 Magnitude (Debye) : 1.87222 O -1.161161 -0.561952 0.966264 H -1.062149 0.130793 1.651798 H -2.093304 -0.544475 0.669363 Water-30water-NPT-pos-1_06810 FINAL SINGLE POINT ENERGY -76.373465427856 Magnitude (Debye) : 1.89198 O -1.161091 -0.561825 0.967841 H -1.069646 0.162525 1.648202 H -2.107125 -0.558926 0.679338 Water-30water-NPT-pos-1_06811 FINAL SINGLE POINT ENERGY -76.373043702337 Magnitude (Debye) : 1.90545 O -1.161517 -0.561265 0.969709 H -1.079861 0.185931 1.637045 H -2.110261 -0.571285 0.691072 Water-30water-NPT-pos-1_06812 FINAL SINGLE POINT ENERGY -76.374120069576 Magnitude (Debye) : 1.91158 O -1.162439 -0.560162 0.971965 H -1.092573 0.199013 1.617163 H -2.102834 -0.581541 0.704102 Water-30water-NPT-pos-1_06813 FINAL SINGLE POINT ENERGY -76.375567235911 Magnitude (Debye) : 1.91155 O -1.163656 -0.558601 0.974602 H -1.106917 0.203075 1.590332 H -2.088843 -0.589915 0.716745 Water-30water-NPT-pos-1_06814 FINAL SINGLE POINT ENERGY -76.375954255246 Magnitude (Debye) : 1.90910 O -1.164805 -0.556860 0.977505 H -1.121608 0.202796 1.560914 H -2.075229 -0.596971 0.726471 Water-30water-NPT-pos-1_06815 FINAL SINGLE POINT ENERGY -76.375466771393 Magnitude (Debye) : 1.90988 O -1.165515 -0.555357 0.980461 H -1.135315 0.205377 1.534805 H -2.069170 -0.603533 0.730748 Water-30water-NPT-pos-1_06816 FINAL SINGLE POINT ENERGY -76.375505448627 Magnitude (Debye) : 1.91805 O -1.165631 -0.554475 0.983235 H -1.147149 0.217464 1.516917 H -2.073848 -0.610299 0.728293 Water-30water-NPT-pos-1_06817 FINAL SINGLE POINT ENERGY -76.375963925082 Magnitude (Debye) : 1.93241 O -1.165343 -0.554302 0.985717 H -1.156953 0.240558 1.508094 H -2.086146 -0.617401 0.719806 Water-30water-NPT-pos-1_06818 FINAL SINGLE POINT ENERGY -76.375456556144 Magnitude (Debye) : 1.94724 O -1.165058 -0.554547 0.987989 H -1.165088 0.269618 1.504786 H -2.098960 -0.624386 0.707388 Water-30water-NPT-pos-1_06819 FINAL SINGLE POINT ENERGY -76.374057044758 Magnitude (Debye) : 1.95658 O -1.165169 -0.554754 0.990226 H -1.172023 0.296705 1.501951 H -2.105408 -0.630565 0.693309 Water-30water-NPT-pos-1_06820 FINAL SINGLE POINT ENERGY -76.373217971736 Magnitude (Debye) : 1.95692 O -1.165903 -0.554544 0.992580 H -1.178101 0.315208 1.495720 H -2.101503 -0.635366 0.679090 Water-30water-NPT-pos-1_06821 FINAL SINGLE POINT ENERGY -76.373799589425 Magnitude (Debye) : 1.94753 O -1.167267 -0.553732 0.995146 H -1.183509 0.321784 1.484330 H -2.086996 -0.638529 0.665076 Water-30water-NPT-pos-1_06822 FINAL SINGLE POINT ENERGY -76.375176244510 Magnitude (Debye) : 1.93005 O -1.169049 -0.552350 0.997963 H -1.188320 0.316836 1.468161 H -2.065248 -0.640197 0.650286 Water-30water-NPT-pos-1_06823 FINAL SINGLE POINT ENERGY -76.375990168881 Magnitude (Debye) : 1.90867 O -1.170874 -0.550648 1.001017 H -1.192568 0.304600 1.449606 H -2.042257 -0.640907 0.632535 Water-30water-NPT-pos-1_06824 FINAL SINGLE POINT ENERGY -76.375792177894 Magnitude (Debye) : 1.88984 O -1.172352 -0.549078 1.004218 H -1.196353 0.292695 1.432698 H -2.024257 -0.641364 0.609197 Water-30water-NPT-pos-1_06825 FINAL SINGLE POINT ENERGY -76.375561617849 Magnitude (Debye) : 1.87961 O -1.173281 -0.548169 1.007379 H -1.199948 0.289694 1.421745 H -2.014194 -0.641941 0.578795 Water-30water-NPT-pos-1_06826 FINAL SINGLE POINT ENERGY -76.375821860189 Magnitude (Debye) : 1.87955 O -1.173771 -0.548231 1.010288 H -1.203776 0.300078 1.418783 H -2.009787 -0.642291 0.542407 Water-30water-NPT-pos-1_06827 FINAL SINGLE POINT ENERGY -76.375524044857 Magnitude (Debye) : 1.88583 O -1.174146 -0.549122 1.012834 H -1.208251 0.320611 1.421995 H -2.005335 -0.641497 0.503344 Water-30water-NPT-pos-1_06828 FINAL SINGLE POINT ENERGY -76.374179557295 Magnitude (Debye) : 1.89286 O -1.174736 -0.550378 1.015023 H -1.213625 0.342853 1.427202 H -1.995197 -0.638598 0.465513 Water-30water-NPT-pos-1_06829 FINAL SINGLE POINT ENERGY -76.372958367945 Magnitude (Debye) : 1.89661 O -1.175742 -0.551523 1.016918 H -1.219973 0.358471 1.430457 H -1.976035 -0.632978 0.431911 Water-30water-NPT-pos-1_06830 FINAL SINGLE POINT ENERGY -76.373087081957 Magnitude (Debye) : 1.89545 O -1.177190 -0.552255 1.018600 H -1.227234 0.362371 1.429426 H -1.947465 -0.624509 0.403753 Water-30water-NPT-pos-1_06831 FINAL SINGLE POINT ENERGY -76.374443718120 Magnitude (Debye) : 1.88977 O -1.178936 -0.552505 1.020166 H -1.235279 0.353556 1.423685 H -1.911872 -0.613534 0.380124 Water-30water-NPT-pos-1_06832 FINAL SINGLE POINT ENERGY -76.375759864449 Magnitude (Debye) : 1.88208 O -1.180708 -0.552447 1.021724 H -1.244021 0.335219 1.414732 H -1.873631 -0.600728 0.358083 Water-30water-NPT-pos-1_06833 FINAL SINGLE POINT ENERGY -76.376010872610 Magnitude (Debye) : 1.87696 O -1.182199 -0.552490 1.023327 H -1.253548 0.314455 1.405875 H -1.837532 -0.586868 0.333648 Water-30water-NPT-pos-1_06834 FINAL SINGLE POINT ENERGY -76.375666262419 Magnitude (Debye) : 1.87938 O -1.183191 -0.553178 1.024895 H -1.264222 0.300424 1.401399 H -1.806548 -0.572557 0.303920 Water-30water-NPT-pos-1_06835 FINAL SINGLE POINT ENERGY -76.375736394553 Magnitude (Debye) : 1.89110 O -1.183663 -0.554902 1.026209 H -1.276463 0.299618 1.404413 H -1.780381 -0.558068 0.269237 Water-30water-NPT-pos-1_06836 FINAL SINGLE POINT ENERGY -76.375675505463 Magnitude (Debye) : 1.90877 O -1.183777 -0.557586 1.027054 H -1.290203 0.310969 1.414604 H -1.756210 -0.543470 0.233302 Water-30water-NPT-pos-1_06837 FINAL SINGLE POINT ENERGY -76.374532703457 Magnitude (Debye) : 1.92630 O -1.183774 -0.560736 1.027332 H -1.304628 0.326770 1.428581 H -1.730745 -0.528837 0.201147 Water-30water-NPT-pos-1_06838 FINAL SINGLE POINT ENERGY -76.373002738769 Magnitude (Debye) : 1.93847 O -1.183849 -0.563776 1.027059 H -1.318537 0.338136 1.442280 H -1.701796 -0.514358 0.176891 Water-30water-NPT-pos-1_06839 FINAL SINGLE POINT ENERGY -76.372506217810 Magnitude (Debye) : 1.94244 O -1.184089 -0.566300 1.026333 H -1.330834 0.338956 1.452739 H -1.668835 -0.500300 0.162401 Water-30water-NPT-pos-1_06840 FINAL SINGLE POINT ENERGY -76.373496030406 Magnitude (Debye) : 1.93766 O -1.184454 -0.568155 1.025325 H -1.340834 0.327016 1.458662 H -1.632951 -0.486881 0.156730 Water-30water-NPT-pos-1_06841 FINAL SINGLE POINT ENERGY -76.375091880914 Magnitude (Debye) : 1.92565 O -1.184799 -0.569442 1.024264 H -1.348437 0.303929 1.460534 H -1.596470 -0.474126 0.156165 Water-30water-NPT-pos-1_06842 FINAL SINGLE POINT ENERGY -76.376004358210 Magnitude (Debye) : 1.91016 O -1.184902 -0.570504 1.023367 H -1.354265 0.274890 1.460699 H -1.562236 -0.461805 0.155180 Water-30water-NPT-pos-1_06843 FINAL SINGLE POINT ENERGY -76.375942116309 Magnitude (Debye) : 1.89671 O -1.184542 -0.571863 1.022712 H -1.359652 0.247819 1.463107 H -1.532501 -0.449551 0.148720 Water-30water-NPT-pos-1_06844 FINAL SINGLE POINT ENERGY -76.375803373521 Magnitude (Debye) : 1.88988 O -1.183581 -0.574019 1.022140 H -1.366176 0.230556 1.471919 H -1.507856 -0.437159 0.135134 Water-30water-NPT-pos-1_06845 FINAL SINGLE POINT ENERGY -76.375947685330 Magnitude (Debye) : 1.89023 O -1.182035 -0.577144 1.021364 H -1.374580 0.226180 1.488786 H -1.487216 -0.424824 0.117277 Water-30water-NPT-pos-1_06846 FINAL SINGLE POINT ENERGY -76.375444842656 Magnitude (Debye) : 1.89430 O -1.180060 -0.580953 1.020200 H -1.384005 0.230803 1.511235 H -1.468819 -0.413029 0.100605 Water-30water-NPT-pos-1_06847 FINAL SINGLE POINT ENERGY -76.374059600878 Magnitude (Debye) : 1.89770 O -1.177861 -0.584922 1.018649 H -1.392498 0.236812 1.534271 H -1.451234 -0.402263 0.090200 Water-30water-NPT-pos-1_06848 FINAL SINGLE POINT ENERGY -76.372892974921 Magnitude (Debye) : 1.89748 O -1.175596 -0.588601 1.016860 H -1.398095 0.237394 1.553131 H -1.433840 -0.392757 0.088749 Water-30water-NPT-pos-1_06849 FINAL SINGLE POINT ENERGY -76.372919653426 Magnitude (Debye) : 1.89262 O -1.173331 -0.591753 1.015072 H -1.399517 0.228654 1.564830 H -1.416880 -0.384319 0.095751 Water-30water-NPT-pos-1_06850 FINAL SINGLE POINT ENERGY -76.374031750899 Magnitude (Debye) : 1.88371 O -1.171039 -0.594389 1.013575 H -1.396434 0.209922 1.568615 H -1.401311 -0.376242 0.107639 Water-30water-NPT-pos-1_06851 FINAL SINGLE POINT ENERGY -76.375301667216 Magnitude (Debye) : 1.87307 O -1.168616 -0.596745 1.012623 H -1.389554 0.183692 1.566147 H -1.388445 -0.367432 0.118925 Water-30water-NPT-pos-1_06852 FINAL SINGLE POINT ENERGY -76.375863818913 Magnitude (Debye) : 1.86468 O -1.165908 -0.599243 1.012272 H -1.380599 0.155509 1.561559 H -1.379356 -0.356870 0.124596 Water-30water-NPT-pos-1_06853 FINAL SINGLE POINT ENERGY -76.375742188399 Magnitude (Debye) : 1.86287 O -1.162765 -0.602374 1.012251 H -1.371933 0.132911 1.560742 H -1.374236 -0.344302 0.122963 Water-30water-NPT-pos-1_06854 FINAL SINGLE POINT ENERGY -76.375733330531 Magnitude (Debye) : 1.86928 O -1.159122 -0.606468 1.012069 H -1.365490 0.122053 1.568754 H -1.372222 -0.330559 0.116657 Water-30water-NPT-pos-1_06855 FINAL SINGLE POINT ENERGY -76.375813202628 Magnitude (Debye) : 1.88171 O -1.155051 -0.611442 1.011363 H -1.361453 0.123353 1.586263 H -1.371841 -0.317114 0.110753 Water-30water-NPT-pos-1_06856 FINAL SINGLE POINT ENERGY -76.375112716854 Magnitude (Debye) : 1.89579 O -1.150729 -0.616836 1.010120 H -1.358173 0.131184 1.608980 H -1.371664 -0.305342 0.109903 Water-30water-NPT-pos-1_06857 FINAL SINGLE POINT ENERGY -76.373769777447 Magnitude (Debye) : 1.90766 O -1.146341 -0.622112 1.008598 H -1.353427 0.138072 1.630816 H -1.370758 -0.295981 0.116415 Water-30water-NPT-pos-1_06858 FINAL SINGLE POINT ENERGY -76.372802659445 Magnitude (Debye) : 1.91500 O -1.142001 -0.626902 1.007172 H -1.345509 0.138321 1.646910 H -1.368904 -0.288874 0.129563 Water-30water-NPT-pos-1_06859 FINAL SINGLE POINT ENERGY -76.372889705901 Magnitude (Debye) : 1.91700 O -1.137726 -0.631088 1.006237 H -1.333615 0.129130 1.654793 H -1.366615 -0.282956 0.145876 Water-30water-NPT-pos-1_06860 FINAL SINGLE POINT ENERGY -76.373985166693 Magnitude (Debye) : 1.91421 O -1.133461 -0.634776 1.006113 H -1.317823 0.110562 1.654574 H -1.364881 -0.276614 0.160437 Water-30water-NPT-pos-1_06861 FINAL SINGLE POINT ENERGY -76.375387679256 Magnitude (Debye) : 1.90854 O -1.129110 -0.638231 1.006882 H -1.298983 0.085442 1.648972 H -1.364559 -0.268534 0.169215 Water-30water-NPT-pos-1_06862 FINAL SINGLE POINT ENERGY -76.376080335777 Magnitude (Debye) : 1.90282 O -1.124587 -0.641807 1.008259 H -1.278537 0.059210 1.643216 H -1.365678 -0.258670 0.171374 Water-30water-NPT-pos-1_06863 FINAL SINGLE POINT ENERGY -76.375906069355 Magnitude (Debye) : 1.89940 O -1.119853 -0.645853 1.009639 H -1.258077 0.038742 1.643906 H -1.367256 -0.248456 0.169640 Water-30water-NPT-pos-1_06864 FINAL SINGLE POINT ENERGY -76.375801721909 Magnitude (Debye) : 1.89876 O -1.114944 -0.650551 1.010438 H -1.238511 0.028976 1.655813 H -1.367819 -0.239958 0.168387 Water-30water-NPT-pos-1_06865 FINAL SINGLE POINT ENERGY -76.375804565927 Magnitude (Debye) : 1.89955 O -1.109956 -0.655767 1.010466 H -1.219501 0.029330 1.678283 H -1.366136 -0.234716 0.171224 Water-30water-NPT-pos-1_06866 FINAL SINGLE POINT ENERGY -76.375032562878 Magnitude (Debye) : 1.89986 O -1.104995 -0.661128 1.010013 H -1.199938 0.034294 1.705521 H -1.361715 -0.233029 0.179481 Water-30water-NPT-pos-1_06867 FINAL SINGLE POINT ENERGY -76.373517366432 Magnitude (Debye) : 1.89827 O -1.100110 -0.666283 1.009630 H -1.178860 0.037362 1.730362 H -1.354952 -0.233796 0.191786 Water-30water-NPT-pos-1_06868 FINAL SINGLE POINT ENERGY -76.372313067211 Magnitude (Debye) : 1.89403 O -1.095277 -0.671069 1.009899 H -1.155882 0.033836 1.747297 H -1.346966 -0.234842 0.204640 Water-30water-NPT-pos-1_06869 FINAL SINGLE POINT ENERGY -76.372460110662 Magnitude (Debye) : 1.88696 O -1.090431 -0.675505 1.011253 H -1.131126 0.021547 1.753533 H -1.339067 -0.233783 0.214052 Water-30water-NPT-pos-1_06870 FINAL SINGLE POINT ENERGY -76.373990035910 Magnitude (Debye) : 1.87770 O -1.085521 -0.679709 1.013818 H -1.104989 0.000844 1.749228 H -1.331987 -0.229285 0.217845 Water-30water-NPT-pos-1_06871 FINAL SINGLE POINT ENERGY -76.375565713212 Magnitude (Debye) : 1.86784 O -1.080552 -0.683851 1.017298 H -1.077913 -0.025288 1.737691 H -1.325379 -0.221928 0.217095 Water-30water-NPT-pos-1_06872 FINAL SINGLE POINT ENERGY -76.375792782792 Magnitude (Debye) : 1.85956 O -1.075583 -0.688168 1.021032 H -1.050119 -0.051205 1.725377 H -1.318046 -0.213842 0.215395 Water-30water-NPT-pos-1_06873 FINAL SINGLE POINT ENERGY -76.375230155735 Magnitude (Debye) : 1.85482 O -1.070708 -0.692965 1.024237 H -1.021369 -0.069952 1.720320 H -1.308654 -0.207421 0.216660 Water-30water-NPT-pos-1_06874 FINAL SINGLE POINT ENERGY -76.375417310668 Magnitude (Debye) : 1.85472 O -1.066013 -0.698436 1.026423 H -0.991107 -0.077142 1.727653 H -1.296375 -0.204075 0.223189 Water-30water-NPT-pos-1_06875 FINAL SINGLE POINT ENERGY -76.375825978881 Magnitude (Debye) : 1.85956 O -1.061511 -0.704482 1.027716 H -0.959251 -0.074601 1.745295 H -1.281180 -0.203564 0.234734 Water-30water-NPT-pos-1_06876 FINAL SINGLE POINT ENERGY -76.375095383004 Magnitude (Debye) : 1.86850 O -1.057107 -0.710803 1.028756 H -0.926751 -0.068902 1.765505 H -1.263773 -0.204032 0.248563 Water-30water-NPT-pos-1_06877 FINAL SINGLE POINT ENERGY -76.373746619241 Magnitude (Debye) : 1.87950 O -1.052652 -0.717135 1.030297 H -0.895201 -0.066884 1.780166 H -1.245220 -0.202770 0.260602 Water-30water-NPT-pos-1_06878 FINAL SINGLE POINT ENERGY -76.373370612242 Magnitude (Debye) : 1.89012 O -1.048017 -0.723337 1.032857 H -0.866103 -0.072968 1.784128 H -1.226337 -0.197665 0.267581 Water-30water-NPT-pos-1_06879 FINAL SINGLE POINT ENERGY -76.374430380433 Magnitude (Debye) : 1.89878 O -1.043159 -0.729328 1.036534 H -0.840305 -0.088507 1.776121 H -1.207211 -0.188674 0.269100 Water-30water-NPT-pos-1_06880 FINAL SINGLE POINT ENERGY -76.375707926101 Magnitude (Debye) : 1.90516 O -1.038136 -0.735077 1.040976 H -0.817598 -0.111668 1.758862 H -1.187275 -0.178099 0.267830 Water-30water-NPT-pos-1_06881 FINAL SINGLE POINT ENERGY -76.375773562567 Magnitude (Debye) : 1.91004 O -1.033094 -0.740672 1.045505 H -0.796404 -0.137444 1.738946 H -1.165836 -0.169355 0.267690 Water-30water-NPT-pos-1_06882 FINAL SINGLE POINT ENERGY -76.374998739931 Magnitude (Debye) : 1.91494 O -1.028233 -0.746358 1.049344 H -0.773928 -0.158722 1.725441 H -1.142561 -0.165312 0.271688 Water-30water-NPT-pos-1_06883 FINAL SINGLE POINT ENERGY -76.375171550035 Magnitude (Debye) : 1.92154 O -1.023716 -0.752385 1.051981 H -0.747592 -0.170000 1.725430 H -1.117646 -0.167133 0.280619 Water-30water-NPT-pos-1_06884 FINAL SINGLE POINT ENERGY -76.375969434386 Magnitude (Debye) : 1.93059 O -1.019517 -0.758745 1.053530 H -0.717435 -0.171888 1.738631 H -1.091711 -0.173824 0.292719 Water-30water-NPT-pos-1_06885 FINAL SINGLE POINT ENERGY -76.375595628353 Magnitude (Debye) : 1.94089 O -1.015411 -0.765195 1.054673 H -0.686580 -0.170571 1.757872 H -1.065543 -0.182569 0.304192 Water-30water-NPT-pos-1_06886 FINAL SINGLE POINT ENERGY -76.374342482393 Magnitude (Debye) : 1.94964 O -1.011122 -0.771481 1.056207 H -0.659148 -0.172984 1.774689 H -1.039793 -0.190009 0.310794 Water-30water-NPT-pos-1_06887 FINAL SINGLE POINT ENERGY -76.373848389177 Magnitude (Debye) : 1.95382 O -1.006457 -0.777428 1.058643 H -0.638281 -0.183556 1.783346 H -1.014803 -0.194179 0.310202 Water-30water-NPT-pos-1_06888 FINAL SINGLE POINT ENERGY -76.374610805826 Magnitude (Debye) : 1.95152 O -1.001351 -0.782895 1.062037 H -0.625293 -0.203469 1.781971 H -0.990696 -0.195826 0.303589 Water-30water-NPT-pos-1_06889 FINAL SINGLE POINT ENERGY -76.375583830958 Magnitude (Debye) : 1.94242 O -0.995866 -0.787811 1.066020 H -0.619379 -0.230747 1.772657 H -0.967599 -0.197842 0.294897 Water-30water-NPT-pos-1_06890 FINAL SINGLE POINT ENERGY -76.375549170971 Magnitude (Debye) : 1.92795 O -0.990195 -0.792266 1.069941 H -0.617513 -0.260474 1.761362 H -0.945743 -0.203437 0.288558 Water-30water-NPT-pos-1_06891 FINAL SINGLE POINT ENERGY -76.374857299138 Magnitude (Debye) : 1.91096 O -0.984629 -0.796548 1.073074 H -0.615052 -0.285873 1.756692 H -0.925362 -0.214534 0.287493 Water-30water-NPT-pos-1_06892 FINAL SINGLE POINT ENERGY -76.375144534155 Magnitude (Debye) : 1.89487 O -0.979423 -0.800982 1.074950 H -0.608077 -0.301573 1.765648 H -0.906526 -0.230978 0.292085 Water-30water-NPT-pos-1_06893 FINAL SINGLE POINT ENERGY -76.376003154401 Magnitude (Debye) : 1.88241 O -0.974612 -0.805696 1.075727 H -0.596529 -0.307575 1.787935 H -0.888984 -0.250411 0.299982 Water-30water-NPT-pos-1_06894 FINAL SINGLE POINT ENERGY -76.375629160396 Magnitude (Debye) : 1.87430 O -0.970005 -0.810602 1.076157 H -0.584244 -0.308854 1.815851 H -0.872118 -0.268922 0.306814 Water-30water-NPT-pos-1_06895 FINAL SINGLE POINT ENERGY -76.374410266102 Magnitude (Debye) : 1.86892 O -0.965379 -0.815563 1.077099 H -0.575837 -0.311182 1.839979 H -0.855141 -0.282683 0.308259 Water-30water-NPT-pos-1_06896 FINAL SINGLE POINT ENERGY -76.373973405765 Magnitude (Debye) : 1.86375 O -0.960595 -0.820442 1.079059 H -0.574327 -0.318234 1.853722 H -0.837547 -0.290061 0.302888 Water-30water-NPT-pos-1_06897 FINAL SINGLE POINT ENERGY -76.374602359932 Magnitude (Debye) : 1.85736 O -0.955617 -0.825091 1.082011 H -0.580465 -0.330910 1.854806 H -0.819468 -0.292509 0.293457 Water-30water-NPT-pos-1_06898 FINAL SINGLE POINT ENERGY -76.375224626575 Magnitude (Debye) : 1.85004 O -0.950510 -0.829417 1.085486 H -0.592763 -0.347386 1.845541 H -0.801584 -0.293372 0.285172 Water-30water-NPT-pos-1_06899 FINAL SINGLE POINT ENERGY -76.374889265236 Magnitude (Debye) : 1.84328 O -0.945454 -0.833492 1.088762 H -0.607765 -0.363309 1.832682 H -0.784697 -0.295905 0.282771 Water-30water-NPT-pos-1_06900 FINAL SINGLE POINT ENERGY -76.374265610349 Magnitude (Debye) : 1.83916 O -0.940702 -0.837572 1.091095 H -0.621065 -0.372835 1.825753 H -0.769337 -0.301928 0.288543 Water-30water-NPT-pos-1_06901 FINAL SINGLE POINT ENERGY -76.374855403481 Magnitude (Debye) : 1.84013 O -0.936451 -0.841936 1.092085 H -0.629727 -0.371700 1.831894 H -0.755498 -0.311239 0.301591 Water-30water-NPT-pos-1_06902 FINAL SINGLE POINT ENERGY -76.375812476393 Magnitude (Debye) : 1.84803 O -0.932703 -0.846662 1.092043 H -0.634575 -0.360777 1.849995 H -0.742518 -0.321580 0.318004 Water-30water-NPT-pos-1_06903 FINAL SINGLE POINT ENERGY -76.375469371592 Magnitude (Debye) : 1.86210 O -0.929314 -0.851626 1.091842 H -0.639252 -0.345458 1.871722 H -0.729222 -0.329395 0.332113 Water-30water-NPT-pos-1_06904 FINAL SINGLE POINT ENERGY -76.374568618380 Magnitude (Debye) : 1.87876 O -0.926131 -0.856632 1.092359 H -0.647367 -0.331757 1.887899 H -0.714531 -0.331677 0.339200 Water-30water-NPT-pos-1_06905 FINAL SINGLE POINT ENERGY -76.374494572271 Magnitude (Debye) : 1.89394 O -0.923044 -0.861453 1.094014 H -0.660932 -0.323645 1.892814 H -0.698329 -0.328107 0.338476 Water-30water-NPT-pos-1_06906 FINAL SINGLE POINT ENERGY -76.375140203945 Magnitude (Debye) : 1.90502 O -0.919968 -0.865847 1.096673 H -0.680195 -0.322276 1.885341 H -0.681777 -0.321505 0.333495 Water-30water-NPT-pos-1_06907 FINAL SINGLE POINT ENERGY -76.375512178326 Magnitude (Debye) : 1.91115 O -0.916866 -0.869670 1.099812 H -0.703941 -0.325871 1.868893 H -0.666675 -0.316114 0.329546 Water-30water-NPT-pos-1_06908 FINAL SINGLE POINT ENERGY -76.375084106644 Magnitude (Debye) : 1.91281 O -0.913776 -0.872997 1.102728 H -0.730012 -0.329882 1.850869 H -0.654552 -0.315517 0.330730 Water-30water-NPT-pos-1_06909 FINAL SINGLE POINT ENERGY -76.374744672219 Magnitude (Debye) : 1.91165 O -0.910785 -0.876107 1.104777 H -0.756248 -0.328343 1.840363 H -0.646098 -0.321422 0.338444 Water-30water-NPT-pos-1_06910 FINAL SINGLE POINT ENERGY -76.375477733731 Magnitude (Debye) : 1.90994 O -0.907964 -0.879285 1.105720 H -0.781794 -0.317455 1.842977 H -0.640932 -0.333203 0.351024 Water-30water-NPT-pos-1_06911 FINAL SINGLE POINT ENERGY -76.376084509512 Magnitude (Debye) : 1.90929 O -0.905342 -0.882603 1.105983 H -0.807492 -0.298983 1.856381 H -0.637618 -0.347979 0.364105 Water-30water-NPT-pos-1_06912 FINAL SINGLE POINT ENERGY -76.375391822087 Magnitude (Debye) : 1.90937 O -0.902953 -0.885943 1.106435 H -0.834683 -0.278985 1.872420 H -0.634100 -0.361569 0.372005 Water-30water-NPT-pos-1_06913 FINAL SINGLE POINT ENERGY -76.374458640900 Magnitude (Debye) : 1.90811 O -0.900848 -0.889123 1.107864 H -0.864003 -0.263671 1.882794 H -0.628746 -0.370619 0.370582 Water-30water-NPT-pos-1_06914 FINAL SINGLE POINT ENERGY -76.374433600844 Magnitude (Debye) : 1.90336 O -0.899038 -0.891935 1.110572 H -0.895232 -0.256768 1.882483 H -0.621487 -0.374796 0.360153 Water-30water-NPT-pos-1_06915 FINAL SINGLE POINT ENERGY -76.374989211895 Magnitude (Debye) : 1.89432 O -0.897463 -0.894183 1.114329 H -0.927703 -0.258817 1.870592 H -0.613867 -0.376827 0.345523 Water-30water-NPT-pos-1_06916 FINAL SINGLE POINT ENERGY -76.375243421202 Magnitude (Debye) : 1.88171 O -0.896024 -0.895813 1.118558 H -0.960803 -0.267136 1.850237 H -0.607943 -0.380435 0.332989 Water-30water-NPT-pos-1_06917 FINAL SINGLE POINT ENERGY -76.374898325496 Magnitude (Debye) : 1.86732 O -0.894623 -0.897013 1.122562 H -0.994479 -0.276160 1.827903 H -0.605185 -0.388358 0.327312 Water-30water-NPT-pos-1_06918 FINAL SINGLE POINT ENERGY -76.374758601967 Magnitude (Debye) : 1.85359 O -0.893177 -0.898161 1.125761 H -1.029513 -0.279145 1.811200 H -0.605959 -0.401418 0.330193 Water-30water-NPT-pos-1_06919 FINAL SINGLE POINT ENERGY -76.375432878474 Magnitude (Debye) : 1.84343 O -0.891669 -0.899596 1.128003 H -1.066945 -0.272032 1.804357 H -0.609423 -0.418293 0.339847 Water-30water-NPT-pos-1_06920 FINAL SINGLE POINT ENERGY -76.375702416425 Magnitude (Debye) : 1.83938 O -0.890221 -0.901404 1.129751 H -1.106664 -0.256650 1.804927 H -0.613686 -0.435735 0.351334 Water-30water-NPT-pos-1_06921 FINAL SINGLE POINT ENERGY -76.374782784203 Magnitude (Debye) : 1.84177 O -0.889090 -0.903453 1.131841 H -1.146879 -0.239139 1.805985 H -0.616396 -0.449620 0.358195 Water-30water-NPT-pos-1_06922 FINAL SINGLE POINT ENERGY -76.373911920831 Magnitude (Debye) : 1.84849 O -0.888525 -0.905527 1.134970 H -1.185073 -0.225756 1.800883 H -0.615966 -0.457077 0.355953 Water-30water-NPT-pos-1_06923 FINAL SINGLE POINT ENERGY -76.374007827778 Magnitude (Debye) : 1.85690 O -0.888627 -0.907366 1.139320 H -1.219222 -0.220281 1.785919 H -0.612702 -0.458447 0.345473 Water-30water-NPT-pos-1_06924 FINAL SINGLE POINT ENERGY -76.374600582358 Magnitude (Debye) : 1.86539 O -0.889316 -0.908734 1.144557 H -1.248562 -0.223341 1.760818 H -0.608533 -0.456947 0.332439 Water-30water-NPT-pos-1_06925 FINAL SINGLE POINT ENERGY -76.374995120195 Magnitude (Debye) : 1.87327 O -0.890384 -0.909549 1.150091 H -1.274041 -0.232433 1.728419 H -0.605647 -0.456529 0.323548 Water-30water-NPT-pos-1_06926 FINAL SINGLE POINT ENERGY -76.375027993481 Magnitude (Debye) : 1.88029 O -0.891555 -0.909958 1.155315 H -1.298469 -0.242339 1.693957 H -0.605384 -0.460113 0.323259 Water-30water-NPT-pos-1_06927 FINAL SINGLE POINT ENERGY -76.375234559523 Magnitude (Debye) : 1.88695 O -0.892565 -0.910284 1.159812 H -1.325813 -0.246835 1.663228 H -0.607823 -0.468822 0.332444 Water-30water-NPT-pos-1_06928 FINAL SINGLE POINT ENERGY -76.375887884501 Magnitude (Debye) : 1.89462 O -0.893305 -0.910811 1.163563 H -1.358896 -0.242284 1.639535 H -0.611757 -0.481761 0.348166 Water-30water-NPT-pos-1_06929 FINAL SINGLE POINT ENERGY -76.375969540627 Magnitude (Debye) : 1.90446 O -0.893959 -0.911588 1.167024 H -1.396924 -0.230560 1.621794 H -0.614926 -0.496225 0.364284 Water-30water-NPT-pos-1_06930 FINAL SINGLE POINT ENERGY -76.375083889385 Magnitude (Debye) : 1.91589 O -0.894936 -0.912454 1.170893 H -1.435735 -0.217633 1.606135 H -0.614744 -0.508762 0.373579 Water-30water-NPT-pos-1_06931 FINAL SINGLE POINT ENERGY -76.374381774230 Magnitude (Debye) : 1.92651 O -0.896624 -0.913150 1.175669 H -1.470389 -0.209635 1.588888 H -0.609697 -0.517290 0.371807 Water-30water-NPT-pos-1_06932 FINAL SINGLE POINT ENERGY -76.374431755198 Magnitude (Debye) : 1.93357 O -0.899178 -0.913389 1.181351 H -1.497368 -0.210281 1.568134 H -0.600485 -0.522684 0.360915 Water-30water-NPT-pos-1_06933 FINAL SINGLE POINT ENERGY -76.374769683458 Magnitude (Debye) : 1.93517 O -0.902491 -0.912952 1.187523 H -1.515595 -0.220124 1.543901 H -0.589558 -0.527993 0.347630 Water-30water-NPT-pos-1_06934 FINAL SINGLE POINT ENERGY -76.374997498923 Magnitude (Debye) : 1.93065 O -0.906268 -0.911808 1.193627 H -1.526789 -0.236593 1.517872 H -0.579594 -0.536331 0.339152 Water-30water-NPT-pos-1_06935 FINAL SINGLE POINT ENERGY -76.375049772809 Magnitude (Debye) : 1.92055 O -0.910103 -0.910174 1.199194 H -1.535356 -0.254458 1.492882 H -0.572354 -0.549503 0.340023 Water-30water-NPT-pos-1_06936 FINAL SINGLE POINT ENERGY -76.375274619614 Magnitude (Debye) : 1.90667 O -0.913594 -0.908438 1.203980 H -1.547122 -0.267397 1.471937 H -0.568210 -0.567608 0.350975 Water-30water-NPT-pos-1_06937 FINAL SINGLE POINT ENERGY -76.375852826324 Magnitude (Debye) : 1.89202 O -0.916548 -0.906959 1.208067 H -1.566224 -0.271203 1.456701 H -0.566043 -0.589082 0.368816 Water-30water-NPT-pos-1_06938 FINAL SINGLE POINT ENERGY -76.375951832717 Magnitude (Debye) : 1.87978 O -0.919169 -0.905862 1.211892 H -1.591938 -0.266580 1.446528 H -0.563426 -0.611062 0.387073 Water-30water-NPT-pos-1_06939 FINAL SINGLE POINT ENERGY -76.375210943363 Magnitude (Debye) : 1.87149 O -0.921965 -0.905036 1.216051 H -1.619059 -0.258275 1.439137 H -0.557504 -0.630397 0.398291 Water-30water-NPT-pos-1_06940 FINAL SINGLE POINT ENERGY -76.374557154281 Magnitude (Debye) : 1.86634 O -0.925414 -0.904249 1.220937 H -1.641337 -0.251644 1.432119 H -0.546854 -0.645247 0.398374 Water-30water-NPT-pos-1_06941 FINAL SINGLE POINT ENERGY -76.374396441972 Magnitude (Debye) : 1.86248 O -0.929686 -0.903256 1.226481 H -1.654389 -0.250137 1.423879 H -0.532970 -0.655970 0.389709 Water-30water-NPT-pos-1_06942 FINAL SINGLE POINT ENERGY -76.374388366430 Magnitude (Debye) : 1.85874 O -0.934613 -0.901900 1.232257 H -1.656955 -0.254478 1.413894 H -0.519536 -0.664296 0.379270 Water-30water-NPT-pos-1_06943 FINAL SINGLE POINT ENERGY -76.374377057094 Magnitude (Debye) : 1.85480 O -0.939807 -0.900199 1.237772 H -1.651156 -0.262603 1.402645 H -0.510301 -0.671954 0.374111 Water-30water-NPT-pos-1_06944 FINAL SINGLE POINT ENERGY -76.374433835475 Magnitude (Debye) : 1.85100 O -0.944785 -0.898363 1.242667 H -1.642112 -0.270030 1.391391 H -0.507562 -0.679957 0.378395 Water-30water-NPT-pos-1_06945 FINAL SINGLE POINT ENERGY -76.374841686038 Magnitude (Debye) : 1.84851 O -0.949110 -0.896715 1.246811 H -1.636267 -0.271238 1.381667 H -0.511592 -0.688456 0.392430 Water-30water-NPT-pos-1_06946 FINAL SINGLE POINT ENERGY -76.375598984604 Magnitude (Debye) : 1.84970 O -0.952616 -0.895512 1.250356 H -1.637977 -0.262598 1.374525 H -0.520564 -0.696754 0.412588 Water-30water-NPT-pos-1_06947 FINAL SINGLE POINT ENERGY -76.375821845762 Magnitude (Debye) : 1.85712 O -0.955572 -0.894766 1.253735 H -1.646478 -0.245097 1.370020 H -0.530882 -0.703443 0.431929 Water-30water-NPT-pos-1_06948 FINAL SINGLE POINT ENERGY -76.375276271790 Magnitude (Debye) : 1.87114 O -0.958546 -0.894248 1.257481 H -1.656688 -0.223736 1.367480 H -0.538473 -0.706917 0.442572 Water-30water-NPT-pos-1_06949 FINAL SINGLE POINT ENERGY -76.374912236922 Magnitude (Debye) : 1.88920 O -0.962025 -0.893632 1.261907 H -1.662820 -0.204325 1.366164 H -0.541208 -0.706390 0.440258 Water-30water-NPT-pos-1_06950 FINAL SINGLE POINT ENERGY -76.374943024136 Magnitude (Debye) : 1.90749 O -0.966133 -0.892613 1.266867 H -1.661147 -0.190910 1.365660 H -0.540564 -0.702621 0.427617 Water-30water-NPT-pos-1_06951 FINAL SINGLE POINT ENERGY -76.374895951667 Magnitude (Debye) : 1.92266 O -0.970652 -0.890995 1.271890 H -1.650990 -0.184751 1.366006 H -0.540408 -0.697495 0.412072 Water-30water-NPT-pos-1_06952 FINAL SINGLE POINT ENERGY -76.374711044107 Magnitude (Debye) : 1.93253 O -0.975181 -0.888763 1.276467 H -1.634703 -0.184157 1.367694 H -0.544450 -0.693001 0.401098 Water-30water-NPT-pos-1_06953 FINAL SINGLE POINT ENERGY -76.374642266817 Magnitude (Debye) : 1.93627 O -0.979269 -0.886095 1.280249 H -1.617071 -0.184850 1.371619 H -0.554718 -0.690561 0.399200 Water-30water-NPT-pos-1_06954 FINAL SINGLE POINT ENERGY -76.375021509790 Magnitude (Debye) : 1.93479 O -0.982549 -0.883292 1.283120 H -1.603702 -0.181428 1.378882 H -0.571183 -0.690774 0.406960 Water-30water-NPT-pos-1_06955 FINAL SINGLE POINT ENERGY -76.375749203320 Magnitude (Debye) : 1.93064 O -0.984910 -0.880594 1.285233 H -1.598214 -0.170340 1.390371 H -0.591885 -0.693318 0.420949 Water-30water-NPT-pos-1_06956 FINAL SINGLE POINT ENERGY -76.375945325083 Magnitude (Debye) : 1.92677 O -0.986603 -0.878011 1.287008 H -1.599978 -0.152563 1.406257 H -0.613415 -0.696996 0.434271 Water-30water-NPT-pos-1_06957 FINAL SINGLE POINT ENERGY -76.375400502036 Magnitude (Debye) : 1.92454 O -0.988122 -0.875337 1.288999 H -1.604840 -0.133028 1.425812 H -0.632159 -0.700183 0.438805 Water-30water-NPT-pos-1_06958 FINAL SINGLE POINT ENERGY -76.375039002739 Magnitude (Debye) : 1.92258 O -0.989882 -0.872281 1.291581 H -1.607939 -0.117460 1.447723 H -0.646380 -0.701776 0.429800 Water-30water-NPT-pos-1_06959 FINAL SINGLE POINT ENERGY -76.375017445854 Magnitude (Debye) : 1.91800 O -0.992004 -0.868598 1.294688 H -1.605944 -0.109739 1.470600 H -0.657495 -0.701923 0.409574 Water-30water-NPT-pos-1_06960 FINAL SINGLE POINT ENERGY -76.374795294225 Magnitude (Debye) : 1.90839 O -0.994330 -0.864170 1.297893 H -1.597938 -0.110819 1.493426 H -0.668926 -0.701628 0.385849 Water-30water-NPT-pos-1_06961 FINAL SINGLE POINT ENERGY -76.374358420990 Magnitude (Debye) : 1.89291 O -0.996555 -0.859072 1.300691 H -1.585474 -0.118629 1.515883 H -0.683900 -0.701834 0.366875 Water-30water-NPT-pos-1_06962 FINAL SINGLE POINT ENERGY -76.374109564914 Magnitude (Debye) : 1.87238 O -0.998338 -0.853569 1.302699 H -1.572128 -0.128603 1.538511 H -0.704213 -0.702906 0.358045 Water-30water-NPT-pos-1_06963 FINAL SINGLE POINT ENERGY -76.374448629283 Magnitude (Debye) : 1.84930 O -0.999394 -0.848020 1.303744 H -1.562192 -0.135255 1.562498 H -0.730037 -0.704566 0.360713 Water-30water-NPT-pos-1_06964 FINAL SINGLE POINT ENERGY -76.375204771325 Magnitude (Debye) : 1.82785 O -0.999631 -0.842705 1.303938 H -1.558443 -0.134972 1.588823 H -0.760134 -0.705950 0.371970 Water-30water-NPT-pos-1_06965 FINAL SINGLE POINT ENERGY -76.375381780304 Magnitude (Debye) : 1.81292 O -0.999227 -0.837673 1.303733 H -1.560326 -0.128327 1.617150 H -0.792306 -0.705695 0.384983 Water-30water-NPT-pos-1_06966 FINAL SINGLE POINT ENERGY -76.374705410342 Magnitude (Debye) : 1.80738 O -0.998547 -0.832768 1.303805 H -1.564440 -0.119438 1.645614 H -0.824261 -0.702204 0.390952 Water-30water-NPT-pos-1_06967 FINAL SINGLE POINT ENERGY -76.374231936478 Magnitude (Debye) : 1.81022 O -0.997914 -0.827760 1.304694 H -1.566777 -0.113116 1.671762 H -0.854851 -0.694294 0.383881 Water-30water-NPT-pos-1_06968 FINAL SINGLE POINT ENERGY -76.374248737805 Magnitude (Debye) : 1.81810 O -0.997469 -0.822461 1.306434 H -1.564597 -0.112516 1.693687 H -0.884578 -0.681862 0.365277 Water-30water-NPT-pos-1_06969 FINAL SINGLE POINT ENERGY -76.374069382166 Magnitude (Debye) : 1.82783 O -0.997177 -0.816778 1.308572 H -1.557209 -0.118221 1.710731 H -0.914672 -0.665855 0.343159 Water-30water-NPT-pos-1_06970 FINAL SINGLE POINT ENERGY -76.373586491400 Magnitude (Debye) : 1.83726 O -0.996907 -0.810759 1.310484 H -1.546011 -0.128260 1.723782 H -0.945891 -0.647645 0.326682 Water-30water-NPT-pos-1_06971 FINAL SINGLE POINT ENERGY -76.373376383964 Magnitude (Debye) : 1.84541 O -0.996480 -0.804581 1.311623 H -1.534001 -0.138731 1.735160 H -0.978143 -0.628499 0.322089 Water-30water-NPT-pos-1_06972 FINAL SINGLE POINT ENERGY -76.373998625554 Magnitude (Debye) : 1.85265 O -0.995725 -0.798481 1.311667 H -1.524605 -0.145244 1.747905 H -1.010708 -0.609296 0.331330 Water-30water-NPT-pos-1_06973 FINAL SINGLE POINT ENERGY -76.375251972882 Magnitude (Debye) : 1.86098 O -0.994570 -0.792624 1.310617 H -1.519827 -0.145183 1.764316 H -1.042680 -0.590299 0.351924 Water-30water-NPT-pos-1_06974 FINAL SINGLE POINT ENERGY -76.375981101644 Magnitude (Debye) : 1.87292 O -0.993104 -0.787012 1.308874 H -1.518886 -0.139344 1.784583 H -1.073444 -0.570931 0.377335 Water-30water-NPT-pos-1_06975 FINAL SINGLE POINT ENERGY -76.375615439890 Magnitude (Debye) : 1.88939 O -0.991517 -0.781521 1.307128 H -1.518692 -0.131294 1.806842 H -1.103022 -0.549802 0.398587 Water-30water-NPT-pos-1_06976 FINAL SINGLE POINT ENERGY -76.375114140702 Magnitude (Debye) : 1.90837 O -0.989993 -0.775990 1.306013 H -1.515656 -0.125138 1.828512 H -1.131909 -0.525526 0.408294 Water-30water-NPT-pos-1_06977 FINAL SINGLE POINT ENERGY -76.375122713234 Magnitude (Debye) : 1.92588 O -0.988674 -0.770259 1.305718 H -1.507247 -0.123671 1.847639 H -1.160213 -0.498098 0.405525 Water-30water-NPT-pos-1_06978 FINAL SINGLE POINT ENERGY -76.375039329973 Magnitude (Debye) : 1.93785 O -0.987664 -0.764185 1.305913 H -1.492664 -0.127619 1.863596 H -1.186947 -0.469447 0.396215 Water-30water-NPT-pos-1_06979 FINAL SINGLE POINT ENERGY -76.374556844110 Magnitude (Debye) : 1.94147 O -0.987006 -0.757701 1.306015 H -1.472871 -0.135623 1.877307 H -1.210371 -0.442445 0.388628 Water-30water-NPT-pos-1_06980 FINAL SINGLE POINT ENERGY -76.374179599107 Magnitude (Debye) : 1.93588 O -0.986656 -0.750868 1.305471 H -1.450163 -0.144700 1.891076 H -1.228862 -0.419560 0.389070 Water-30water-NPT-pos-1_06981 FINAL SINGLE POINT ENERGY -76.374527050627 Magnitude (Debye) : 1.92225 O -0.986493 -0.743849 1.303912 H -1.427226 -0.151322 1.907797 H -1.241579 -0.402050 0.400159 Water-30water-NPT-pos-1_06982 FINAL SINGLE POINT ENERGY -76.375496787595 Magnitude (Debye) : 1.90355 O -0.986388 -0.736827 1.301281 H -1.405799 -0.153084 1.929419 H -1.248794 -0.389609 0.420524 Water-30water-NPT-pos-1_06983 FINAL SINGLE POINT ENERGY -76.376005734934 Magnitude (Debye) : 1.88397 O -0.986250 -0.729932 1.297930 H -1.385752 -0.150021 1.955408 H -1.252083 -0.380204 0.444933 Water-30water-NPT-pos-1_06984 FINAL SINGLE POINT ENERGY -76.375348449330 Magnitude (Debye) : 1.86737 O -0.986018 -0.723247 1.294560 H -1.365442 -0.144351 1.982664 H -1.254172 -0.370285 0.465278 Water-30water-NPT-pos-1_06985 FINAL SINGLE POINT ENERGY -76.374517896754 Magnitude (Debye) : 1.85537 O -0.985637 -0.716828 1.291915 H -1.342966 -0.138913 2.007029 H -1.257929 -0.356084 0.473885 Water-30water-NPT-pos-1_06986 FINAL SINGLE POINT ENERGY -76.374498581389 Magnitude (Debye) : 1.84711 O -0.985113 -0.710650 1.290339 H -1.317217 -0.135708 2.025060 H -1.264565 -0.335984 0.468719 Water-30water-NPT-pos-1_06987 FINAL SINGLE POINT ENERGY -76.374589349451 Magnitude (Debye) : 1.84086 O -0.984540 -0.704584 1.289586 H -1.288236 -0.135209 2.035160 H -1.272763 -0.311741 0.455271 Water-30water-NPT-pos-1_06988 FINAL SINGLE POINT ENERGY -76.374148101492 Magnitude (Debye) : 1.83537 O -0.984037 -0.698488 1.289048 H -1.257086 -0.136267 2.037991 H -1.279862 -0.287017 0.442485 Water-30water-NPT-pos-1_06989 FINAL SINGLE POINT ENERGY -76.373669134726 Magnitude (Debye) : 1.83016 O -0.983662 -0.692324 1.288079 H -1.225430 -0.136420 2.036278 H -1.283509 -0.265186 0.437765 Water-30water-NPT-pos-1_06990 FINAL SINGLE POINT ENERGY -76.373920721690 Magnitude (Debye) : 1.82571 O -0.983399 -0.686177 1.286198 H -1.194924 -0.132674 2.033846 H -1.282500 -0.248116 0.444665 Water-30water-NPT-pos-1_06991 FINAL SINGLE POINT ENERGY -76.374904677690 Magnitude (Debye) : 1.82386 O -0.983180 -0.680203 1.283244 H -1.166562 -0.122826 2.033814 H -1.277037 -0.235696 0.462408 Water-30water-NPT-pos-1_06992 FINAL SINGLE POINT ENERGY -76.375559208658 Magnitude (Debye) : 1.82764 O -0.982911 -0.674560 1.279494 H -1.140351 -0.106760 2.036787 H -1.268780 -0.225624 0.485962 Water-30water-NPT-pos-1_06993 FINAL SINGLE POINT ENERGY -76.375130357929 Magnitude (Debye) : 1.83953 O -0.982471 -0.669387 1.275612 H -1.115591 -0.086614 2.040606 H -1.260546 -0.213644 0.506994 Water-30water-NPT-pos-1_06994 FINAL SINGLE POINT ENERGY -76.374619075568 Magnitude (Debye) : 1.85952 O -0.981748 -0.664772 1.272338 H -1.091482 -0.065624 2.041907 H -1.255117 -0.195246 0.517277 Water-30water-NPT-pos-1_06995 FINAL SINGLE POINT ENERGY -76.374972563893 Magnitude (Debye) : 1.88486 O -0.980733 -0.660635 1.270017 H -1.067544 -0.046670 2.037999 H -1.253258 -0.168987 0.514188 Water-30water-NPT-pos-1_06996 FINAL SINGLE POINT ENERGY -76.375298312390 Magnitude (Debye) : 1.91144 O -0.979565 -0.656679 1.268405 H -1.043694 -0.031370 2.027932 H -1.253000 -0.138236 0.502704 Water-30water-NPT-pos-1_06997 FINAL SINGLE POINT ENERGY -76.374949595352 Magnitude (Debye) : 1.93513 O -0.978434 -0.652543 1.266922 H -1.020108 -0.019797 2.012731 H -1.251206 -0.108933 0.491110 Water-30water-NPT-pos-1_06998 FINAL SINGLE POINT ENERGY -76.374554958773 Magnitude (Debye) : 1.95283 O -0.977482 -0.647999 1.264984 H -0.997030 -0.010609 1.995076 H -1.245409 -0.086354 0.485998 Water-30water-NPT-pos-1_06999 FINAL SINGLE POINT ENERGY -76.374799811187 Magnitude (Debye) : 1.96313 O -0.976762 -0.643011 1.262183 H -0.974619 -0.001635 1.978509 H -1.234568 -0.073387 0.490155 Water-30water-NPT-pos-1_07000 FINAL SINGLE POINT ENERGY -76.375494864081 Magnitude (Debye) : 1.96667 O -0.976243 -0.637708 1.258407 H -0.952896 0.009039 1.966142 H -1.219164 -0.069956 0.502206 Water-30water-NPT-pos-1_07001 FINAL SINGLE POINT ENERGY -76.375632753021 Magnitude (Debye) : 1.96582 O -0.975816 -0.632319 1.253911 H -0.931827 0.021866 1.959318 H -1.201045 -0.072848 0.516752 Water-30water-NPT-pos-1_07002 FINAL SINGLE POINT ENERGY -76.374819593232 Magnitude (Debye) : 1.96365 O -0.975318 -0.627115 1.249290 H -0.911524 0.035407 1.957120 H -1.182907 -0.076299 0.525397 Water-30water-NPT-pos-1_07003 FINAL SINGLE POINT ENERGY -76.374334277381 Magnitude (Debye) : 1.96200 O -0.974599 -0.622299 1.245198 H -0.892364 0.047090 1.957117 H -1.167058 -0.074572 0.520293 Water-30water-NPT-pos-1_07004 FINAL SINGLE POINT ENERGY -76.374862453219 Magnitude (Debye) : 1.96005 O -0.973620 -0.617820 1.241918 H -0.874916 0.054526 1.956663 H -1.153891 -0.066160 0.499697 Water-30water-NPT-pos-1_07005 FINAL SINGLE POINT ENERGY -76.375209485277 Magnitude (Debye) : 1.95498 O -0.972469 -0.613358 1.239187 H -0.859753 0.056506 1.953945 H -1.141811 -0.055054 0.469714 Water-30water-NPT-pos-1_07006 FINAL SINGLE POINT ENERGY -76.374826556685 Magnitude (Debye) : 1.94401 O -0.971273 -0.608567 1.236445 H -0.847260 0.053394 1.948529 H -1.128744 -0.047274 0.439734 Water-30water-NPT-pos-1_07007 FINAL SINGLE POINT ENERGY -76.374502997102 Magnitude (Debye) : 1.92580 O -0.970128 -0.603289 1.233149 H -0.837514 0.047047 1.941440 H -1.113341 -0.047259 0.417365 Water-30water-NPT-pos-1_07008 FINAL SINGLE POINT ENERGY -76.374889245268 Magnitude (Debye) : 1.90082 O -0.969082 -0.597607 1.228930 H -0.830297 0.040294 1.934779 H -1.095248 -0.056546 0.406230 Water-30water-NPT-pos-1_07009 FINAL SINGLE POINT ENERGY -76.375659544879 Magnitude (Debye) : 1.87148 O -0.968136 -0.591787 1.223695 H -0.825262 0.035959 1.930800 H -1.074935 -0.073676 0.405446 Water-30water-NPT-pos-1_07010 FINAL SINGLE POINT ENERGY -76.375755951626 Magnitude (Debye) : 1.84209 O -0.967254 -0.586195 1.217715 H -0.822214 0.035673 1.930640 H -1.053422 -0.094449 0.409613 Water-30water-NPT-pos-1_07011 FINAL SINGLE POINT ENERGY -76.374868485279 Magnitude (Debye) : 1.81776 O -0.966379 -0.581198 1.211613 H -0.821311 0.039232 1.933485 H -1.031819 -0.112841 0.409851 Water-30water-NPT-pos-1_07012 FINAL SINGLE POINT ENERGY -76.374263007191 Magnitude (Debye) : 1.80167 O -0.965476 -0.577031 1.206079 H -0.822988 0.045040 1.936889 H -1.010707 -0.123578 0.397890 Water-30water-NPT-pos-1_07013 FINAL SINGLE POINT ENERGY -76.374429091824 Magnitude (Debye) : 1.79375 O -0.964564 -0.573650 1.201391 H -0.827672 0.051240 1.937967 H -0.989803 -0.125593 0.372408 Water-30water-NPT-pos-1_07014 FINAL SINGLE POINT ENERGY -76.374171640466 Magnitude (Debye) : 1.79179 O -0.963694 -0.570763 1.197245 H -0.835537 0.056674 1.934604 H -0.968471 -0.122441 0.340574 Water-30water-NPT-pos-1_07015 FINAL SINGLE POINT ENERGY -76.373281702450 Magnitude (Debye) : 1.79314 O -0.962909 -0.568061 1.193054 H -0.846434 0.061306 1.926122 H -0.946415 -0.119098 0.312548 Water-30water-NPT-pos-1_07016 FINAL SINGLE POINT ENERGY -76.372809812152 Magnitude (Debye) : 1.79557 O -0.962224 -0.565387 1.188291 H -0.859976 0.066185 1.913361 H -0.923801 -0.119217 0.296005 Water-30water-NPT-pos-1_07017 FINAL SINGLE POINT ENERGY -76.373453316770 Magnitude (Debye) : 1.79807 O -0.961638 -0.562756 1.182652 H -0.875704 0.073033 1.898246 H -0.900980 -0.124279 0.294020 Water-30water-NPT-pos-1_07018 FINAL SINGLE POINT ENERGY -76.374682528739 Magnitude (Debye) : 1.80133 O -0.961144 -0.560313 1.176139 H -0.893274 0.083464 1.882912 H -0.878154 -0.133566 0.304683 Water-30water-NPT-pos-1_07019 FINAL SINGLE POINT ENERGY -76.375245982594 Magnitude (Debye) : 1.80759 O -0.960755 -0.558271 1.169110 H -0.912557 0.098064 1.868688 H -0.855032 -0.144268 0.321254 Water-30water-NPT-pos-1_07020 FINAL SINGLE POINT ENERGY -76.374823390798 Magnitude (Debye) : 1.81933 O -0.960527 -0.556842 1.162232 H -0.933594 0.115890 1.855534 H -0.830579 -0.152101 0.333603 Water-30water-NPT-pos-1_07021 FINAL SINGLE POINT ENERGY -76.374724659118 Magnitude (Debye) : 1.83714 O -0.960550 -0.556120 1.156157 H -0.956413 0.134796 1.842288 H -0.803366 -0.153425 0.332941 Water-30water-NPT-pos-1_07022 FINAL SINGLE POINT ENERGY -76.375255629465 Magnitude (Debye) : 1.85872 O -0.960873 -0.555956 1.151065 H -0.980887 0.152334 1.827467 H -0.772842 -0.148237 0.318274 Water-30water-NPT-pos-1_07023 FINAL SINGLE POINT ENERGY -76.375148246061 Magnitude (Debye) : 1.87985 O -0.961442 -0.555984 1.146570 H -1.006732 0.166618 1.810021 H -0.740299 -0.140479 0.297106 Water-30water-NPT-pos-1_07024 FINAL SINGLE POINT ENERGY -76.374313186219 Magnitude (Debye) : 1.89601 O -0.962132 -0.555841 1.142078 H -1.033626 0.176807 1.789771 H -0.708204 -0.135168 0.279389 Water-30water-NPT-pos-1_07025 FINAL SINGLE POINT ENERGY -76.373884309700 Magnitude (Debye) : 1.90402 O -0.962817 -0.555319 1.137105 H -1.061362 0.183221 1.767502 H -0.678894 -0.135934 0.272262 Water-30water-NPT-pos-1_07026 FINAL SINGLE POINT ENERGY -76.374511384132 Magnitude (Debye) : 1.90256 O -0.963413 -0.554407 1.131408 H -1.089953 0.187100 1.744729 H -0.653704 -0.144217 0.278303 Water-30water-NPT-pos-1_07027 FINAL SINGLE POINT ENERGY -76.375601259291 Magnitude (Debye) : 1.89246 O -0.963914 -0.553253 1.125025 H -1.119617 0.190024 1.723168 H -0.632473 -0.159215 0.295401 Water-30water-NPT-pos-1_07028 FINAL SINGLE POINT ENERGY -76.375921809819 Magnitude (Debye) : 1.87663 O -0.964428 -0.552109 1.118300 H -1.150605 0.193109 1.704049 H -0.613201 -0.178027 0.317066 Water-30water-NPT-pos-1_07029 FINAL SINGLE POINT ENERGY -76.375251870407 Magnitude (Debye) : 1.85918 O -0.965193 -0.551247 1.111824 H -1.182938 0.196425 1.687575 H -0.592171 -0.196329 0.333920 Water-30water-NPT-pos-1_07030 FINAL SINGLE POINT ENERGY -76.374889429784 Magnitude (Debye) : 1.84333 O -0.966483 -0.550840 1.106157 H -1.216213 0.199041 1.672865 H -0.565631 -0.210361 0.338098 Water-30water-NPT-pos-1_07031 FINAL SINGLE POINT ENERGY -76.375076605883 Magnitude (Debye) : 1.82964 O -0.968401 -0.550847 1.101435 H -1.249624 0.199663 1.658383 H -0.532988 -0.219428 0.329069 Water-30water-NPT-pos-1_07032 FINAL SINGLE POINT ENERGY -76.374519355298 Magnitude (Debye) : 1.81663 O -0.970788 -0.551055 1.097304 H -1.282192 0.197403 1.642589 H -0.498012 -0.225908 0.314088 Water-30water-NPT-pos-1_07033 FINAL SINGLE POINT ENERGY -76.373181278199 Magnitude (Debye) : 1.80252 O -0.973347 -0.551270 1.093240 H -1.313101 0.192234 1.624479 H -0.466359 -0.232787 0.302502 Water-30water-NPT-pos-1_07034 FINAL SINGLE POINT ENERGY -76.372299363901 Magnitude (Debye) : 1.78645 O -0.975811 -0.551432 1.088848 H -1.341955 0.185083 1.603821 H -0.442679 -0.241850 0.300899 Water-30water-NPT-pos-1_07035 FINAL SINGLE POINT ENERGY -76.372619432006 Magnitude (Debye) : 1.76897 O -0.978022 -0.551622 1.083961 H -1.368854 0.177582 1.581072 H -0.429190 -0.253302 0.311519 Water-30water-NPT-pos-1_07036 FINAL SINGLE POINT ENERGY -76.373562183668 Magnitude (Debye) : 1.75247 O -0.979984 -0.552019 1.078670 H -1.394239 0.171524 1.557047 H -0.425125 -0.265906 0.332183 Water-30water-NPT-pos-1_07037 FINAL SINGLE POINT ENERGY -76.373866228232 Magnitude (Debye) : 1.74108 O -0.981903 -0.552845 1.073325 H -1.418560 0.168171 1.532446 H -0.426498 -0.277140 0.356626 Water-30water-NPT-pos-1_07038 FINAL SINGLE POINT ENERGY -76.373364828610 Magnitude (Debye) : 1.73932 O -0.984169 -0.554308 1.068474 H -1.441912 0.167768 1.507525 H -0.426802 -0.283650 0.375932 Water-30water-NPT-pos-1_07039 FINAL SINGLE POINT ENERGY -76.373480932572 Magnitude (Debye) : 1.74972 O -0.987172 -0.556523 1.064597 H -1.463907 0.169615 1.482083 H -0.420143 -0.282662 0.382736 Water-30water-NPT-pos-1_07040 FINAL SINGLE POINT ENERGY -76.374377753205 Magnitude (Debye) : 1.77153 O -0.990987 -0.559418 1.061750 H -1.483873 0.172580 1.455710 H -0.405902 -0.273987 0.376612 Water-30water-NPT-pos-1_07041 FINAL SINGLE POINT ENERGY -76.374590177581 Magnitude (Debye) : 1.80117 O -0.995311 -0.562750 1.059537 H -1.501205 0.175622 1.428092 H -0.389428 -0.260297 0.364199 Water-30water-NPT-pos-1_07042 FINAL SINGLE POINT ENERGY -76.374007485966 Magnitude (Debye) : 1.83380 O -0.999704 -0.566235 1.057438 H -1.515649 0.178071 1.399228 H -0.377765 -0.245297 0.353832 Water-30water-NPT-pos-1_07043 FINAL SINGLE POINT ENERGY -76.373794928176 Magnitude (Debye) : 1.86516 O -1.003822 -0.569657 1.055067 H -1.527449 0.179696 1.369499 H -0.375857 -0.232064 0.351274 Water-30water-NPT-pos-1_07044 FINAL SINGLE POINT ENERGY -76.374587789455 Magnitude (Debye) : 1.89272 O -1.007495 -0.572903 1.052259 H -1.537323 0.180611 1.339635 H -0.385251 -0.222398 0.358453 Water-30water-NPT-pos-1_07045 FINAL SINGLE POINT ENERGY -76.375723501285 Magnitude (Debye) : 1.91582 O -1.010753 -0.575960 1.049072 H -1.546309 0.181029 1.310580 H -0.403969 -0.216574 0.373463 Water-30water-NPT-pos-1_07046 FINAL SINGLE POINT ENERGY -76.375951119072 Magnitude (Debye) : 1.93552 O -1.013830 -0.578910 1.045777 H -1.555533 0.180985 1.283337 H -0.426722 -0.213164 0.390880 Water-30water-NPT-pos-1_07047 FINAL SINGLE POINT ENERGY -76.375166060322 Magnitude (Debye) : 1.95383 O -1.017115 -0.581903 1.042793 H -1.565946 0.180146 1.258835 H -0.446087 -0.209299 0.403039 Water-30water-NPT-pos-1_07048 FINAL SINGLE POINT ENERGY -76.374784206919 Magnitude (Debye) : 1.97201 O -1.020955 -0.585057 1.040467 H -1.578139 0.177861 1.237800 H -0.455771 -0.202324 0.403539 Water-30water-NPT-pos-1_07049 FINAL SINGLE POINT ENERGY -76.375151542309 Magnitude (Debye) : 1.98871 O -1.025402 -0.588309 1.038801 H -1.592273 0.173377 1.220666 H -0.454786 -0.192410 0.391787 Water-30water-NPT-pos-1_07050 FINAL SINGLE POINT ENERGY -76.375057134375 Magnitude (Debye) : 2.00001 O -1.030173 -0.591404 1.037425 H -1.608164 0.166095 1.207555 H -0.447822 -0.183021 0.373408 Water-30water-NPT-pos-1_07051 FINAL SINGLE POINT ENERGY -76.374314358885 Magnitude (Debye) : 2.00170 O -1.034883 -0.594051 1.035867 H -1.625476 0.155749 1.198338 H -0.441423 -0.178464 0.355961 Water-30water-NPT-pos-1_07052 FINAL SINGLE POINT ENERGY -76.373949221307 Magnitude (Debye) : 1.99131 O -1.039233 -0.596077 1.033781 H -1.643901 0.142470 1.192714 H -0.440585 -0.181626 0.345118 Water-30water-NPT-pos-1_07053 FINAL SINGLE POINT ENERGY -76.374593137776 Magnitude (Debye) : 1.96871 O -1.043096 -0.597464 1.031043 H -1.663236 0.126728 1.190264 H -0.447479 -0.193189 0.343215 Water-30water-NPT-pos-1_07054 FINAL SINGLE POINT ENERGY -76.375686092899 Magnitude (Debye) : 1.93610 O -1.046528 -0.598343 1.027761 H -1.683325 0.109160 1.190483 H -0.461218 -0.211626 0.348954 Water-30water-NPT-pos-1_07055 FINAL SINGLE POINT ENERGY -76.376013808550 Magnitude (Debye) : 1.89789 O -1.049780 -0.598962 1.024271 H -1.703937 0.090361 1.192784 H -0.477928 -0.233434 0.357479 Water-30water-NPT-pos-1_07056 FINAL SINGLE POINT ENERGY -76.375335352758 Magnitude (Debye) : 1.85981 O -1.053250 -0.599637 1.021076 H -1.724674 0.070776 1.196502 H -0.491638 -0.253875 0.361377 Water-30water-NPT-pos-1_07057 FINAL SINGLE POINT ENERGY -76.374912535772 Magnitude (Debye) : 1.82681 O -1.057298 -0.600639 1.018631 H -1.745005 0.050770 1.200894 H -0.497235 -0.268892 0.354091 Water-30water-NPT-pos-1_07058 FINAL SINGLE POINT ENERGY -76.375021013280 Magnitude (Debye) : 1.80123 O -1.061975 -0.602050 1.017034 H -1.764412 0.030811 1.205171 H -0.494595 -0.277476 0.334788 Water-30water-NPT-pos-1_07059 FINAL SINGLE POINT ENERGY -76.374438273576 Magnitude (Debye) : 1.78284 O -1.066971 -0.603772 1.015971 H -1.782547 0.011555 1.208557 H -0.489142 -0.281732 0.309273 Water-30water-NPT-pos-1_07060 FINAL SINGLE POINT ENERGY -76.373119812327 Magnitude (Debye) : 1.77014 O -1.071860 -0.605657 1.014983 H -1.799270 -0.006271 1.210351 H -0.487896 -0.284596 0.285593 Water-30water-NPT-pos-1_07061 FINAL SINGLE POINT ENERGY -76.372280654896 Magnitude (Debye) : 1.76182 O -1.076322 -0.607605 1.013730 H -1.814552 -0.022075 1.209982 H -0.495874 -0.288058 0.269825 Water-30water-NPT-pos-1_07062 FINAL SINGLE POINT ENERGY -76.372684825533 Magnitude (Debye) : 1.75781 O -1.080239 -0.609589 1.012093 H -1.828369 -0.035580 1.207035 H -0.514815 -0.292687 0.264381 Water-30water-NPT-pos-1_07063 FINAL SINGLE POINT ENERGY -76.373786391101 Magnitude (Debye) : 1.75949 O -1.083698 -0.611643 1.010193 H -1.840674 -0.046867 1.201284 H -0.543109 -0.297679 0.267646 Water-30water-NPT-pos-1_07064 FINAL SINGLE POINT ENERGY -76.374420825408 Magnitude (Debye) : 1.76919 O -1.086969 -0.613866 1.008374 H -1.851475 -0.056305 1.192742 H -0.576177 -0.300957 0.274072 Water-30water-NPT-pos-1_07065 FINAL SINGLE POINT ENERGY -76.374446031026 Magnitude (Debye) : 1.78887 O -1.090419 -0.616403 1.007124 H -1.860976 -0.064385 1.181698 H -0.607766 -0.299622 0.275523 Water-30water-NPT-pos-1_07066 FINAL SINGLE POINT ENERGY -76.374961362569 Magnitude (Debye) : 1.81869 O -1.094311 -0.619361 1.006809 H -1.869681 -0.071526 1.168704 H -0.632997 -0.291472 0.265415 Water-30water-NPT-pos-1_07067 FINAL SINGLE POINT ENERGY -76.375827800197 Magnitude (Debye) : 1.85615 O -1.098606 -0.622685 1.007366 H -1.878325 -0.077993 1.154479 H -0.651527 -0.277111 0.243892 Water-30water-NPT-pos-1_07068 FINAL SINGLE POINT ENERGY -76.375769307628 Magnitude (Debye) : 1.89619 O -1.103024 -0.626139 1.008302 H -1.887618 -0.084017 1.139785 H -0.666966 -0.260099 0.217942 Water-30water-NPT-pos-1_07069 FINAL SINGLE POINT ENERGY -76.374862408331 Magnitude (Debye) : 1.93286 O -1.107270 -0.629427 1.009019 H -1.897927 -0.090015 1.125349 H -0.683415 -0.244831 0.196292 Water-30water-NPT-pos-1_07070 FINAL SINGLE POINT ENERGY -76.374244031794 Magnitude (Debye) : 1.96152 O -1.111192 -0.632303 1.009089 H -1.909138 -0.096703 1.111838 H -0.703164 -0.234621 0.185152 Water-30water-NPT-pos-1_07071 FINAL SINGLE POINT ENERGY -76.374535094921 Magnitude (Debye) : 1.97971 O -1.114796 -0.634622 1.008341 H -1.920817 -0.104987 1.099863 H -0.726228 -0.230936 0.186696 Water-30water-NPT-pos-1_07072 FINAL SINGLE POINT ENERGY -76.375207655400 Magnitude (Debye) : 1.98712 O -1.118218 -0.636365 1.006877 H -1.932541 -0.115726 1.089984 H -0.750574 -0.233200 0.198793 Water-30water-NPT-pos-1_07073 FINAL SINGLE POINT ENERGY -76.375239695327 Magnitude (Debye) : 1.98551 O -1.121685 -0.637658 1.005063 H -1.944189 -0.129497 1.082700 H -0.772519 -0.238782 0.215200 Water-30water-NPT-pos-1_07074 FINAL SINGLE POINT ENERGY -76.374695599701 Magnitude (Debye) : 1.97815 O -1.125451 -0.638743 1.003432 H -1.956053 -0.146449 1.078379 H -0.787605 -0.243578 0.227027 Water-30water-NPT-pos-1_07075 FINAL SINGLE POINT ENERGY -76.374847848919 Magnitude (Debye) : 1.96819 O -1.129685 -0.639858 1.002430 H -1.968712 -0.166285 1.077139 H -0.792560 -0.244024 0.226999 Water-30water-NPT-pos-1_07076 FINAL SINGLE POINT ENERGY -76.375681201882 Magnitude (Debye) : 1.95656 O -1.134342 -0.641061 1.002082 H -1.982742 -0.188375 1.078736 H -0.787558 -0.239768 0.214784 Water-30water-NPT-pos-1_07077 FINAL SINGLE POINT ENERGY -76.375779297687 Magnitude (Debye) : 1.94176 O -1.139180 -0.642207 1.001984 H -1.998370 -0.211967 1.082550 H -0.776300 -0.233837 0.197241 Water-30water-NPT-pos-1_07078 FINAL SINGLE POINT ENERGY -76.374937463523 Magnitude (Debye) : 1.92159 O -1.143916 -0.643091 1.001628 H -2.015214 -0.236405 1.087679 H -0.763716 -0.230079 0.183223 Water-30water-NPT-pos-1_07079 FINAL SINGLE POINT ENERGY -76.374208986526 Magnitude (Debye) : 1.89498 O -1.148359 -0.643577 1.000675 H -2.032256 -0.261223 1.093081 H -0.753866 -0.231022 0.179105 Water-30water-NPT-pos-1_07080 FINAL SINGLE POINT ENERGY -76.374321651254 Magnitude (Debye) : 1.86267 O -1.152447 -0.643644 0.999046 H -2.048123 -0.286078 1.097720 H -0.748986 -0.237197 0.187182 Water-30water-NPT-pos-1_07081 FINAL SINGLE POINT ENERGY -76.374856938194 Magnitude (Debye) : 1.82739 O -1.156241 -0.643393 0.996929 H -2.061559 -0.310590 1.100681 H -0.749164 -0.247147 0.205455 Water-30water-NPT-pos-1_07082 FINAL SINGLE POINT ENERGY -76.374783277270 Magnitude (Debye) : 1.79359 O -1.159907 -0.643048 0.994757 H -2.071896 -0.334219 1.101260 H -0.752217 -0.257588 0.227869 Water-30water-NPT-pos-1_07083 FINAL SINGLE POINT ENERGY -76.373997160288 Magnitude (Debye) : 1.76661 O -1.163667 -0.642922 0.993111 H -2.079341 -0.356224 1.099012 H -0.754204 -0.264049 0.245706 Water-30water-NPT-pos-1_07084 FINAL SINGLE POINT ENERGY -76.373716662856 Magnitude (Debye) : 1.75102 O -1.167670 -0.643297 0.992465 H -2.084992 -0.375705 1.093719 H -0.751523 -0.262776 0.251632 Water-30water-NPT-pos-1_07085 FINAL SINGLE POINT ENERGY -76.374105081520 Magnitude (Debye) : 1.74910 O -1.171819 -0.644255 0.992869 H -2.090493 -0.391731 1.085286 H -0.743968 -0.253310 0.244916 Water-30water-NPT-pos-1_07086 FINAL SINGLE POINT ENERGY -76.373983361946 Magnitude (Debye) : 1.75987 O -1.175782 -0.645646 0.993924 H -2.097301 -0.403577 1.073645 H -0.735245 -0.238830 0.231852 Water-30water-NPT-pos-1_07087 FINAL SINGLE POINT ENERGY -76.373274189153 Magnitude (Debye) : 1.77959 O -1.179224 -0.647215 0.995103 H -2.105825 -0.410987 1.058744 H -0.730204 -0.223768 0.220818 Water-30water-NPT-pos-1_07088 FINAL SINGLE POINT ENERGY -76.373013041023 Magnitude (Debye) : 1.80397 O -1.181987 -0.648736 0.996014 H -2.115037 -0.414283 1.040618 H -0.732219 -0.211582 0.217975 Water-30water-NPT-pos-1_07089 FINAL SINGLE POINT ENERGY -76.373804622636 Magnitude (Debye) : 1.82994 O -1.184124 -0.650063 0.996491 H -2.122917 -0.414230 1.019516 H -0.742215 -0.203884 0.225767 Water-30water-NPT-pos-1_07090 FINAL SINGLE POINT ENERGY -76.375120434233 Magnitude (Debye) : 1.85596 O -1.185846 -0.651165 0.996591 H -2.127452 -0.411793 0.996012 H -0.758583 -0.200240 0.242767 Water-30water-NPT-pos-1_07091 FINAL SINGLE POINT ENERGY -76.375821643818 Magnitude (Debye) : 1.88182 O -1.187450 -0.652142 0.996579 H -2.127588 -0.407890 0.971013 H -0.777393 -0.198141 0.263914 Water-30water-NPT-pos-1_07092 FINAL SINGLE POINT ENERGY -76.375592800008 Magnitude (Debye) : 1.90840 O -1.189238 -0.653207 0.996858 H -2.123753 -0.403226 0.945633 H -0.793227 -0.193509 0.281756 Water-30water-NPT-pos-1_07093 FINAL SINGLE POINT ENERGY -76.375405706538 Magnitude (Debye) : 1.93687 O -1.191394 -0.654570 0.997755 H -2.117783 -0.398210 0.920967 H -0.801287 -0.182663 0.289928 Water-30water-NPT-pos-1_07094 FINAL SINGLE POINT ENERGY -76.375563986683 Magnitude (Debye) : 1.96682 O -1.193855 -0.656249 0.999256 H -2.112244 -0.393011 0.897870 H -0.800046 -0.165312 0.287674 Water-30water-NPT-pos-1_07095 FINAL SINGLE POINT ENERGY -76.375162509821 Magnitude (Debye) : 1.99497 O -1.196355 -0.658011 1.000970 H -2.109298 -0.387746 0.876896 H -0.791697 -0.145301 0.280439 Water-30water-NPT-pos-1_07096 FINAL SINGLE POINT ENERGY -76.374103708411 Magnitude (Debye) : 2.01642 O -1.198621 -0.659512 1.002385 H -2.109689 -0.382745 0.858427 H -0.779979 -0.128053 0.275734 Water-30water-NPT-pos-1_07097 FINAL SINGLE POINT ENERGY -76.373346167143 Magnitude (Debye) : 2.02686 O -1.200521 -0.660456 1.003105 H -2.112483 -0.378653 0.842811 H -0.768051 -0.117841 0.279259 Water-30water-NPT-pos-1_07098 FINAL SINGLE POINT ENERGY -76.373607615612 Magnitude (Debye) : 2.02386 O -1.202077 -0.660684 1.002944 H -2.115739 -0.376253 0.830376 H -0.757544 -0.116587 0.293433 Water-30water-NPT-pos-1_07099 FINAL SINGLE POINT ENERGY -76.374628967949 Magnitude (Debye) : 2.00725 O -1.203418 -0.660202 1.001947 H -2.117560 -0.376153 0.821318 H -0.748259 -0.123602 0.317198 Water-30water-NPT-pos-1_07100 FINAL SINGLE POINT ENERGY -76.375425567953 Magnitude (Debye) : 1.97928 O -1.204741 -0.659208 1.000387 H -2.116976 -0.378499 0.815545 H -0.738019 -0.135643 0.346235 Water-30water-NPT-pos-1_07101 FINAL SINGLE POINT ENERGY -76.375511478984 Magnitude (Debye) : 1.94453 O -1.206271 -0.658057 0.998708 H -2.114326 -0.382837 0.812570 H -0.722986 -0.147562 0.373955 Water-30water-NPT-pos-1_07102 FINAL SINGLE POINT ENERGY -76.375597372024 Magnitude (Debye) : 1.90878 O -1.208162 -0.657129 0.997345 H -2.111120 -0.388134 0.811489 H -0.699382 -0.154447 0.394302 Water-30water-NPT-pos-1_07103 FINAL SINGLE POINT ENERGY -76.375971107015 Magnitude (Debye) : 1.87668 O -1.210334 -0.656615 0.996474 H -2.109386 -0.392979 0.811089 H -0.666705 -0.154826 0.405643 Water-30water-NPT-pos-1_07104 FINAL SINGLE POINT ENERGY -76.375672663333 Magnitude (Debye) : 1.84999 O -1.212436 -0.656433 0.995941 H -2.110607 -0.395953 0.810111 H -0.629292 -0.151593 0.411687 Water-30water-NPT-pos-1_07105 FINAL SINGLE POINT ENERGY -76.374465649663 Magnitude (Debye) : 1.82787 O -1.214053 -0.656369 0.995449 H -2.114695 -0.396061 0.807587 H -0.593968 -0.149368 0.418178 Water-30water-NPT-pos-1_07106 FINAL SINGLE POINT ENERGY -76.373319126306 Magnitude (Debye) : 1.80862 O -1.214940 -0.656236 0.994762 H -2.119720 -0.392945 0.803048 H -0.566635 -0.151629 0.429499 Water-30water-NPT-pos-1_07107 FINAL SINGLE POINT ENERGY -76.373114130008 Magnitude (Debye) : 1.79145 O -1.215082 -0.655951 0.993786 H -2.122701 -0.386773 0.796474 H -0.550384 -0.159597 0.447374 Water-30water-NPT-pos-1_07108 FINAL SINGLE POINT ENERGY -76.373724534625 Magnitude (Debye) : 1.77708 O -1.214658 -0.655557 0.992582 H -2.120948 -0.377914 0.788092 H -0.544843 -0.172157 0.470767 Water-30water-NPT-pos-1_07109 FINAL SINGLE POINT ENERGY -76.374240829734 Magnitude (Debye) : 1.76768 O -1.213988 -0.655234 0.991364 H -2.113192 -0.366637 0.778154 H -0.546055 -0.186077 0.496168 Water-30water-NPT-pos-1_07110 FINAL SINGLE POINT ENERGY -76.374190462965 Magnitude (Debye) : 1.76645 O -1.213457 -0.655276 0.990454 H -2.100092 -0.352908 0.766774 H -0.547188 -0.196665 0.518463 Water-30water-NPT-pos-1_07111 FINAL SINGLE POINT ENERGY -76.374363020154 Magnitude (Debye) : 1.77671 O -1.213358 -0.655975 0.990156 H -2.083986 -0.336315 0.753822 H -0.541348 -0.199679 0.533153 Water-30water-NPT-pos-1_07112 FINAL SINGLE POINT ENERGY -76.375138396955 Magnitude (Debye) : 1.79999 O -1.213659 -0.657433 0.990559 H -2.067872 -0.316205 0.738980 H -0.526146 -0.194172 0.539321 Water-30water-NPT-pos-1_07113 FINAL SINGLE POINT ENERGY -76.375529739470 Magnitude (Debye) : 1.83400 O -1.213994 -0.659475 0.991474 H -2.053849 -0.292146 0.722070 H -0.505432 -0.183392 0.540332 Water-30water-NPT-pos-1_07114 FINAL SINGLE POINT ENERGY -76.375040471198 Magnitude (Debye) : 1.87296 O -1.213947 -0.661757 0.992569 H -2.041883 -0.264551 0.703519 H -0.485905 -0.172440 0.541278 Water-30water-NPT-pos-1_07115 FINAL SINGLE POINT ENERGY -76.374337648738 Magnitude (Debye) : 1.91053 O -1.213305 -0.663916 0.993518 H -2.029929 -0.234921 0.684537 H -0.472981 -0.165601 0.546318 Water-30water-NPT-pos-1_07116 FINAL SINGLE POINT ENERGY -76.374206222396 Magnitude (Debye) : 1.94193 O -1.212089 -0.665667 0.994088 H -2.015296 -0.205467 0.666819 H -0.468915 -0.165174 0.557577 Water-30water-NPT-pos-1_07117 FINAL SINGLE POINT ENERGY -76.374682550514 Magnitude (Debye) : 1.96446 O -1.210482 -0.666856 0.994180 H -1.996172 -0.178366 0.651986 H -0.472439 -0.171263 0.575025 Water-30water-NPT-pos-1_07118 FINAL SINGLE POINT ENERGY -76.375074489781 Magnitude (Debye) : 1.97755 O -1.208778 -0.667506 0.993848 H -1.972497 -0.155094 0.641085 H -0.478918 -0.181854 0.596684 Water-30water-NPT-pos-1_07119 FINAL SINGLE POINT ENERGY -76.374918320377 Magnitude (Debye) : 1.98285 O -1.207323 -0.667809 0.993278 H -1.946086 -0.136032 0.634320 H -0.481182 -0.193327 0.619270 Water-30water-NPT-pos-1_07120 FINAL SINGLE POINT ENERGY -76.374809233132 Magnitude (Debye) : 1.98359 O -1.206386 -0.668039 0.992704 H -1.920129 -0.120356 0.631019 H -0.472105 -0.202063 0.639702 Water-30water-NPT-pos-1_07121 FINAL SINGLE POINT ENERGY -76.375237680632 Magnitude (Debye) : 1.98249 O -1.205949 -0.668372 0.992264 H -1.898162 -0.106352 0.629892 H -0.448857 -0.206984 0.657148 Water-30water-NPT-pos-1_07122 FINAL SINGLE POINT ENERGY -76.375490419822 Magnitude (Debye) : 1.97957 O -1.205632 -0.668768 0.991922 H -1.882729 -0.092218 0.629621 H -0.415156 -0.210553 0.673579 Water-30water-NPT-pos-1_07123 FINAL SINGLE POINT ENERGY -76.374979128876 Magnitude (Debye) : 1.97223 O -1.204927 -0.669032 0.991536 H -1.874265 -0.077075 0.629535 H -0.378704 -0.216816 0.692064 Water-30water-NPT-pos-1_07124 FINAL SINGLE POINT ENERGY -76.374162900379 Magnitude (Debye) : 1.95737 O -1.203471 -0.668928 0.990952 H -1.870925 -0.061483 0.629916 H -0.346984 -0.228868 0.714842 Water-30water-NPT-pos-1_07125 FINAL SINGLE POINT ENERGY -76.373802864492 Magnitude (Debye) : 1.93325 O -1.201148 -0.668280 0.990068 H -1.869515 -0.047018 0.631676 H -0.324798 -0.247765 0.742581 Water-30water-NPT-pos-1_07126 FINAL SINGLE POINT ENERGY -76.374155146281 Magnitude (Debye) : 1.90029 O -1.198063 -0.667024 0.988867 H -1.866824 -0.035325 0.635721 H -0.313416 -0.272517 0.774460 Water-30water-NPT-pos-1_07127 FINAL SINGLE POINT ENERGY -76.374737831411 Magnitude (Debye) : 1.86105 O -1.194490 -0.665246 0.987423 H -1.860656 -0.027251 0.642447 H -0.310360 -0.300482 0.808601 Water-30water-NPT-pos-1_07128 FINAL SINGLE POINT ENERGY -76.374848296115 Magnitude (Debye) : 1.81999 O -1.190833 -0.663178 0.985884 H -1.850340 -0.022373 0.651515 H -0.309776 -0.327982 0.842679 Water-30water-NPT-pos-1_07129 FINAL SINGLE POINT ENERGY -76.374502610909 Magnitude (Debye) : 1.78296 O -1.187499 -0.661145 0.984434 H -1.836770 -0.018882 0.661875 H -0.304368 -0.351345 0.874698 Water-30water-NPT-pos-1_07130 FINAL SINGLE POINT ENERGY -76.374218787450 Magnitude (Debye) : 1.75596 O -1.184668 -0.659458 0.983231 H -1.821962 -0.013894 0.672013 H -0.289456 -0.368379 0.903674 Water-30water-NPT-pos-1_07131 FINAL SINGLE POINT ENERGY -76.373911365733 Magnitude (Debye) : 1.74279 O -1.182130 -0.658300 0.982365 H -1.808054 -0.004328 0.680461 H -0.266503 -0.379192 0.929628 Water-30water-NPT-pos-1_07132 FINAL SINGLE POINT ENERGY -76.373242450185 Magnitude (Debye) : 1.74339 O -1.179428 -0.657692 0.981858 H -1.795956 0.011690 0.686475 H -0.242060 -0.385424 0.952899 Water-30water-NPT-pos-1_07133 FINAL SINGLE POINT ENERGY -76.372493817017 Magnitude (Debye) : 1.75471 O -1.176182 -0.657501 0.981670 H -1.784555 0.033716 0.690434 H -0.223442 -0.388840 0.973621 Water-30water-NPT-pos-1_07134 FINAL SINGLE POINT ENERGY -76.372235938591 Magnitude (Debye) : 1.77315 O -1.172257 -0.657494 0.981713 H -1.771267 0.059131 0.693580 H -0.215379 -0.390560 0.991687 Water-30water-NPT-pos-1_07135 FINAL SINGLE POINT ENERGY -76.372764635691 Magnitude (Debye) : 1.79608 O -1.167756 -0.657426 0.981883 H -1.753475 0.084384 0.697325 H -0.218754 -0.390921 1.006933 Water-30water-NPT-pos-1_07136 FINAL SINGLE POINT ENERGY -76.373792868061 Magnitude (Debye) : 1.82183 O -1.162952 -0.657117 0.982091 H -1.729766 0.106364 0.702627 H -0.230488 -0.389548 1.019347 Water-30water-NPT-pos-1_07137 FINAL SINGLE POINT ENERGY -76.374741176117 Magnitude (Debye) : 1.84950 O -1.158222 -0.656508 0.982279 H -1.700463 0.123309 0.709698 H -0.244212 -0.385530 1.029215 Water-30water-NPT-pos-1_07138 FINAL SINGLE POINT ENERGY -76.375402869775 Magnitude (Debye) : 1.87905 O -1.153926 -0.655664 0.982429 H -1.667581 0.135233 0.717965 H -0.252321 -0.377855 1.037104 Water-30water-NPT-pos-1_07139 FINAL SINGLE POINT ENERGY -76.375892499481 Magnitude (Debye) : 1.91078 O -1.150196 -0.654719 0.982569 H -1.634357 0.143939 0.726208 H -0.249704 -0.366316 1.043624 Water-30water-NPT-pos-1_07140 FINAL SINGLE POINT ENERGY -76.375946586684 Magnitude (Debye) : 1.94385 O -1.146788 -0.653781 0.982764 H -1.604397 0.152368 0.732922 H -0.236858 -0.352337 1.049089 Water-30water-NPT-pos-1_07141 FINAL SINGLE POINT ENERGY -76.375322110131 Magnitude (Debye) : 1.97519 O -1.143198 -0.652853 0.983087 H -1.580555 0.163122 0.736888 H -0.219133 -0.338717 1.053442 Water-30water-NPT-pos-1_07142 FINAL SINGLE POINT ENERGY -76.374396468691 Magnitude (Debye) : 2.00040 O -1.138949 -0.651798 0.983568 H -1.564017 0.176724 0.737716 H -0.203080 -0.328419 1.056458 Water-30water-NPT-pos-1_07143 FINAL SINGLE POINT ENERGY -76.373770752970 Magnitude (Debye) : 2.01546 O -1.133788 -0.650364 0.984176 H -1.554217 0.191037 0.735955 H -0.193422 -0.323509 1.057988 Water-30water-NPT-pos-1_07144 FINAL SINGLE POINT ENERGY -76.373772278643 Magnitude (Debye) : 2.01792 O -1.127713 -0.648279 0.984828 H -1.549555 0.202408 0.732697 H -0.191760 -0.324698 1.058070 Water-30water-NPT-pos-1_07145 FINAL SINGLE POINT ENERGY -76.374288575222 Magnitude (Debye) : 2.00731 O -1.120941 -0.645372 0.985433 H -1.548320 0.207488 0.729014 H -0.196330 -0.331291 1.056964 Water-30water-NPT-pos-1_07146 FINAL SINGLE POINT ENERGY -76.374910124724 Magnitude (Debye) : 1.98517 O -1.113847 -0.641649 0.985917 H -1.549299 0.204561 0.725567 H -0.202365 -0.341389 1.055120 Water-30water-NPT-pos-1_07147 FINAL SINGLE POINT ENERGY -76.375406954597 Magnitude (Debye) : 1.95482 O -1.106872 -0.637294 0.986245 H -1.552020 0.194096 0.722429 H -0.203486 -0.352435 1.053056 Water-30water-NPT-pos-1_07148 FINAL SINGLE POINT ENERGY -76.375865883014 Magnitude (Debye) : 1.92059 O -1.100335 -0.632609 0.986435 H -1.556756 0.178668 0.719085 H -0.194668 -0.362202 1.051104 Water-30water-NPT-pos-1_07149 FINAL SINGLE POINT ENERGY -76.376078401992 Magnitude (Debye) : 1.88652 O -1.094231 -0.627908 0.986561 H -1.564268 0.162241 0.714620 H -0.175566 -0.369743 1.049159 Water-30water-NPT-pos-1_07150 FINAL SINGLE POINT ENERGY -76.375619102091 Magnitude (Debye) : 1.85517 O -1.088242 -0.623428 0.986719 H -1.575166 0.148715 0.708161 H -0.151046 -0.375361 1.046690 Water-30water-NPT-pos-1_07151 FINAL SINGLE POINT ENERGY -76.374591585993 Magnitude (Debye) : 1.82739 O -1.081975 -0.619270 0.986977 H -1.589000 0.140170 0.699465 H -0.128210 -0.379702 1.043014 Water-30water-NPT-pos-1_07152 FINAL SINGLE POINT ENERGY -76.373568612210 Magnitude (Debye) : 1.80332 O -1.075210 -0.615390 0.987330 H -1.603741 0.135995 0.689272 H -0.112905 -0.382980 1.037586 Water-30water-NPT-pos-1_07153 FINAL SINGLE POINT ENERGY -76.373023481499 Magnitude (Debye) : 1.78357 O -1.067987 -0.611662 0.987706 H -1.616265 0.133682 0.679045 H -0.107795 -0.384760 1.030118 Water-30water-NPT-pos-1_07154 FINAL SINGLE POINT ENERGY -76.373059305098 Magnitude (Debye) : 1.76952 O -1.060567 -0.607976 0.988010 H -1.623545 0.130495 0.670310 H -0.111822 -0.384045 1.020563 Water-30water-NPT-pos-1_07155 FINAL SINGLE POINT ENERGY -76.373454342335 Magnitude (Debye) : 1.76294 O -1.053348 -0.604324 0.988170 H -1.623751 0.124814 0.664050 H -0.120531 -0.379458 1.009050 Water-30water-NPT-pos-1_07156 FINAL SINGLE POINT ENERGY -76.373995991626 Magnitude (Debye) : 1.76560 O -1.046748 -0.600816 0.988170 H -1.616864 0.116797 0.660348 H -0.127471 -0.369543 0.995770 Water-30water-NPT-pos-1_07157 FINAL SINGLE POINT ENERGY -76.374671865955 Magnitude (Debye) : 1.77924 O -1.041010 -0.597662 0.988062 H -1.604785 0.108460 0.658307 H -0.127153 -0.353336 0.980880 Water-30water-NPT-pos-1_07158 FINAL SINGLE POINT ENERGY -76.375266594513 Magnitude (Debye) : 1.80461 O -1.036024 -0.595082 0.987944 H -1.590828 0.103162 0.656283 H -0.118430 -0.331088 0.964537 Water-30water-NPT-pos-1_07159 FINAL SINGLE POINT ENERGY -76.375424342869 Magnitude (Debye) : 1.84009 O -1.031357 -0.593195 0.987905 H -1.578453 0.104158 0.652598 H -0.105171 -0.304510 0.947096 Water-30water-NPT-pos-1_07160 FINAL SINGLE POINT ENERGY -76.375150212797 Magnitude (Debye) : 1.88139 O -1.026529 -0.591928 0.987951 H -1.569572 0.112559 0.646559 H -0.093508 -0.276188 0.929235 Water-30water-NPT-pos-1_07161 FINAL SINGLE POINT ENERGY -76.374690019356 Magnitude (Debye) : 1.92324 O -1.021269 -0.591001 0.987970 H -1.563728 0.126226 0.639031 H -0.088525 -0.248697 0.911866 Water-30water-NPT-pos-1_07162 FINAL SINGLE POINT ENERGY -76.374291210125 Magnitude (Debye) : 1.96090 O -1.015566 -0.590024 0.987780 H -1.558941 0.140756 0.631978 H -0.092505 -0.223970 0.895891 Water-30water-NPT-pos-1_07163 FINAL SINGLE POINT ENERGY -76.374173057961 Magnitude (Debye) : 1.99092 O -1.009597 -0.588658 0.987204 H -1.553304 0.151589 0.627422 H -0.104548 -0.202969 0.881985 Water-30water-NPT-pos-1_07164 FINAL SINGLE POINT ENERGY -76.374309566436 Magnitude (Debye) : 2.01135 O -1.003642 -0.586730 0.986140 H -1.546100 0.155683 0.626614 H -0.120910 -0.185559 0.870452 Water-30water-NPT-pos-1_07165 FINAL SINGLE POINT ENERGY -76.374455439365 Magnitude (Debye) : 2.02199 O -0.998003 -0.584278 0.984586 H -1.538193 0.152289 0.629657 H -0.135999 -0.170643 0.861216 Water-30water-NPT-pos-1_07166 FINAL SINGLE POINT ENERGY -76.374494158643 Magnitude (Debye) : 2.02426 O -0.992895 -0.581517 0.982631 H -1.531935 0.143064 0.635477 H -0.144254 -0.156762 0.853988 Water-30water-NPT-pos-1_07167 FINAL SINGLE POINT ENERGY -76.374517827591 Magnitude (Debye) : 2.02035 O -0.988321 -0.578736 0.980413 H -1.530607 0.131508 0.642150 H -0.142616 -0.143134 0.848596 Water-30water-NPT-pos-1_07168 FINAL SINGLE POINT ENERGY -76.374613350612 Magnitude (Debye) : 2.01188 O -0.984051 -0.576155 0.978047 H -1.537233 0.121477 0.647666 H -0.132073 -0.130390 0.845247 Water-30water-NPT-pos-1_07169 FINAL SINGLE POINT ENERGY -76.374713156917 Magnitude (Debye) : 1.99876 O -0.979767 -0.573812 0.975572 H -1.552902 0.115022 0.650986 H -0.116875 -0.120236 0.844422 Water-30water-NPT-pos-1_07170 FINAL SINGLE POINT ENERGY -76.374633720964 Magnitude (Debye) : 1.97964 O -0.975278 -0.571545 0.972929 H -1.575687 0.111123 0.652629 H -0.102217 -0.114371 0.846525 Water-30water-NPT-pos-1_07171 FINAL SINGLE POINT ENERGY -76.374391115133 Magnitude (Debye) : 1.95318 O -0.970604 -0.569105 0.970007 H -1.601281 0.106566 0.654217 H -0.092167 -0.113593 0.851597 Water-30water-NPT-pos-1_07172 FINAL SINGLE POINT ENERGY -76.374312860308 Magnitude (Debye) : 1.91933 O -0.965936 -0.566319 0.966719 H -1.624846 0.098039 0.657424 H -0.088554 -0.117439 0.859227 Water-30water-NPT-pos-1_07173 FINAL SINGLE POINT ENERGY -76.374596992176 Magnitude (Debye) : 1.87967 O -0.961554 -0.563189 0.963050 H -1.642725 0.083752 0.663179 H -0.090630 -0.124210 0.868616 Water-30water-NPT-pos-1_07174 FINAL SINGLE POINT ENERGY -76.374967779823 Magnitude (Debye) : 1.83735 O -0.957748 -0.559919 0.959069 H -1.653445 0.064097 0.671337 H -0.095364 -0.131258 0.878728 Water-30water-NPT-pos-1_07175 FINAL SINGLE POINT ENERGY -76.374977773494 Magnitude (Debye) : 1.79701 O -0.954721 -0.556873 0.954914 H -1.658113 0.041655 0.680695 H -0.098582 -0.135615 0.888529 Water-30water-NPT-pos-1_07176 FINAL SINGLE POINT ENERGY -76.374499717290 Magnitude (Debye) : 1.76436 O -0.952478 -0.554482 0.950758 H -1.660174 0.020660 0.689292 H -0.096991 -0.134982 0.897220 Water-30water-NPT-pos-1_07177 FINAL SINGLE POINT ENERGY -76.373849962262 Magnitude (Debye) : 1.74429 O -0.950781 -0.553093 0.946755 H -1.664043 0.005660 0.695064 H -0.090225 -0.128633 0.904349 Water-30water-NPT-pos-1_07178 FINAL SINGLE POINT ENERGY -76.373364188601 Magnitude (Debye) : 1.73875 O -0.949283 -0.552838 0.942989 H -1.672487 -0.000570 0.696815 H -0.081180 -0.117526 0.909725 Water-30water-NPT-pos-1_07179 FINAL SINGLE POINT ENERGY -76.372978071986 Magnitude (Debye) : 1.74624 O -0.947777 -0.553579 0.939439 H -1.684441 0.001466 0.694850 H -0.074323 -0.103536 0.913256 Water-30water-NPT-pos-1_07180 FINAL SINGLE POINT ENERGY -76.372619192603 Magnitude (Debye) : 1.76348 O -0.946286 -0.555001 0.936004 H -1.695607 0.008545 0.690640 H -0.073516 -0.088533 0.914854 Water-30water-NPT-pos-1_07181 FINAL SINGLE POINT ENERGY -76.372656577669 Magnitude (Debye) : 1.78708 O -0.944989 -0.556777 0.932569 H -1.701180 0.016715 0.685870 H -0.080652 -0.073812 0.914428 Water-30water-NPT-pos-1_07182 FINAL SINGLE POINT ENERGY -76.373437440500 Magnitude (Debye) : 1.81429 O -0.944097 -0.558690 0.929056 H -1.698182 0.022979 0.681663 H -0.095225 -0.059859 0.911902 Water-30water-NPT-pos-1_07183 FINAL SINGLE POINT ENERGY -76.374711910258 Magnitude (Debye) : 1.84332 O -0.943780 -0.560678 0.925442 H -1.686481 0.026090 0.678240 H -0.114572 -0.046347 0.907242 Water-30water-NPT-pos-1_07184 FINAL SINGLE POINT ENERGY -76.375744571392 Magnitude (Debye) : 1.87353 O -0.944111 -0.562833 0.921768 H -1.668842 0.026739 0.674878 H -0.134686 -0.032399 0.900476 Water-30water-NPT-pos-1_07185 FINAL SINGLE POINT ENERGY -76.376046399101 Magnitude (Debye) : 1.90532 O -0.945021 -0.565341 0.918115 H -1.650236 0.027227 0.670113 H -0.151589 -0.017218 0.891717 Water-30water-NPT-pos-1_07186 FINAL SINGLE POINT ENERGY -76.375778534290 Magnitude (Debye) : 1.93886 O -0.946318 -0.568358 0.914570 H -1.636143 0.030339 0.662278 H -0.162876 -0.000934 0.881182 Water-30water-NPT-pos-1_07187 FINAL SINGLE POINT ENERGY -76.375321841510 Magnitude (Debye) : 1.97256 O -0.947781 -0.571863 0.911168 H -1.630047 0.037398 0.650367 H -0.168531 0.014897 0.869242 Water-30water-NPT-pos-1_07188 FINAL SINGLE POINT ENERGY -76.374647112856 Magnitude (Debye) : 2.00255 O -0.949305 -0.575584 0.907848 H -1.631735 0.046805 0.634726 H -0.170446 0.027649 0.856442 Water-30water-NPT-pos-1_07189 FINAL SINGLE POINT ENERGY -76.373729507702 Magnitude (Debye) : 2.02401 O -0.950927 -0.579091 0.904464 H -1.638034 0.054614 0.616902 H -0.171153 0.034588 0.843450 Water-30water-NPT-pos-1_07190 FINAL SINGLE POINT ENERGY -76.373075587942 Magnitude (Debye) : 2.03301 O -0.952762 -0.581986 0.900845 H -1.645077 0.056578 0.598824 H -0.172641 0.033818 0.830944 Water-30water-NPT-pos-1_07191 FINAL SINGLE POINT ENERGY -76.373260909134 Magnitude (Debye) : 2.02757 O -0.954933 -0.584044 0.896863 H -1.650112 0.049900 0.581987 H -0.175637 0.024847 0.819471 Water-30water-NPT-pos-1_07192 FINAL SINGLE POINT ENERGY -76.374246987771 Magnitude (Debye) : 2.00797 O -0.957541 -0.585275 0.892464 H -1.652311 0.034042 0.566972 H -0.179369 0.008743 0.809332 Water-30water-NPT-pos-1_07193 FINAL SINGLE POINT ENERGY -76.375366860361 Magnitude (Debye) : 1.97676 O -0.960636 -0.585916 0.887684 H -1.652906 0.010808 0.553241 H -0.181768 -0.012118 0.800549 Water-30water-NPT-pos-1_07194 FINAL SINGLE POINT ENERGY -76.375977268832 Magnitude (Debye) : 1.93856 O -0.964192 -0.586357 0.882642 H -1.654818 -0.016116 0.539228 H -0.180219 -0.034731 0.792920 Water-30water-NPT-pos-1_07195 FINAL SINGLE POINT ENERGY -76.376058593619 Magnitude (Debye) : 1.89890 O -0.968101 -0.587004 0.877505 H -1.661524 -0.042376 0.522873 H -0.172896 -0.056522 0.786161 Water-30water-NPT-pos-1_07196 FINAL SINGLE POINT ENERGY -76.375853263912 Magnitude (Debye) : 1.86222 O -0.972217 -0.588105 0.872403 H -1.674979 -0.064776 0.502680 H -0.160129 -0.076246 0.780073 Water-30water-NPT-pos-1_07197 FINAL SINGLE POINT ENERGY -76.375205157110 Magnitude (Debye) : 1.83037 O -0.976441 -0.589659 0.867361 H -1.693798 -0.082647 0.478788 H -0.144708 -0.094062 0.774594 Water-30water-NPT-pos-1_07198 FINAL SINGLE POINT ENERGY -76.373938918805 Magnitude (Debye) : 1.80319 O -0.980777 -0.591476 0.862296 H -1.713536 -0.097498 0.453014 H -0.130773 -0.110814 0.769700 Water-30water-NPT-pos-1_07199 FINAL SINGLE POINT ENERGY -76.372586387545 Magnitude (Debye) : 1.78009 O -0.985297 -0.593336 0.857085 H -1.728893 -0.111450 0.427829 H -0.122128 -0.127202 0.765261 Water-30water-NPT-pos-1_07200 FINAL SINGLE POINT ENERGY -76.371975347214 Magnitude (Debye) : 1.76113 O -0.990091 -0.595108 0.851645 H -1.735926 -0.125889 0.405190 H -0.120963 -0.143313 0.760974 Water-30water-NPT-pos-1_07201 FINAL SINGLE POINT ENERGY -76.372382110173 Magnitude (Debye) : 1.74733 O -0.995230 -0.596795 0.845979 H -1.733233 -0.140874 0.385832 H -0.127222 -0.158503 0.756394 Water-30water-NPT-pos-1_07202 FINAL SINGLE POINT ENERGY -76.373277228891 Magnitude (Debye) : 1.74061 O -1.000749 -0.598532 0.840184 H -1.722270 -0.155080 0.368955 H -0.138613 -0.171500 0.751033 Water-30water-NPT-pos-1_07203 FINAL SINGLE POINT ENERGY -76.373954340308 Magnitude (Debye) : 1.74371 O -1.006622 -0.600548 0.834445 H -1.706956 -0.166079 0.352299 H -0.151303 -0.180715 0.744482 Water-30water-NPT-pos-1_07204 FINAL SINGLE POINT ENERGY -76.374382802923 Magnitude (Debye) : 1.75924 O -1.012760 -0.603082 0.828979 H -1.692304 -0.171104 0.332835 H -0.161389 -0.184811 0.736550 Water-30water-NPT-pos-1_07205 FINAL SINGLE POINT ENERGY -76.374942476743 Magnitude (Debye) : 1.78778 O -1.019048 -0.606256 0.823936 H -1.681954 -0.168413 0.308361 H -0.166769 -0.183409 0.727376 Water-30water-NPT-pos-1_07206 FINAL SINGLE POINT ENERGY -76.375397731651 Magnitude (Debye) : 1.82641 O -1.025411 -0.609959 0.819280 H -1.676036 -0.158592 0.279207 H -0.168208 -0.177472 0.717483 Water-30water-NPT-pos-1_07207 FINAL SINGLE POINT ENERGY -76.375156451607 Magnitude (Debye) : 1.86950 O -1.031824 -0.613870 0.814780 H -1.671499 -0.144529 0.248403 H -0.168693 -0.169035 0.707698 Water-30water-NPT-pos-1_07208 FINAL SINGLE POINT ENERGY -76.374385799639 Magnitude (Debye) : 1.91101 O -1.038280 -0.617585 0.810129 H -1.664506 -0.130040 0.220092 H -0.171699 -0.160468 0.698976 Water-30water-NPT-pos-1_07209 FINAL SINGLE POINT ENERGY -76.373915432595 Magnitude (Debye) : 1.94620 O -1.044759 -0.620766 0.805065 H -1.652543 -0.118380 0.197709 H -0.179609 -0.153772 0.692227 Water-30water-NPT-pos-1_07210 FINAL SINGLE POINT ENERGY -76.374219875746 Magnitude (Debye) : 1.97221 O -1.051232 -0.623215 0.799452 H -1.635310 -0.111353 0.182898 H -0.192872 -0.150135 0.688203 Water-30water-NPT-pos-1_07211 FINAL SINGLE POINT ENERGY -76.374922625302 Magnitude (Debye) : 1.98814 O -1.057664 -0.624919 0.793305 H -1.614806 -0.108942 0.175069 H -0.209807 -0.149713 0.687468 Water-30water-NPT-pos-1_07212 FINAL SINGLE POINT ENERGY -76.375232742107 Magnitude (Debye) : 1.99508 O -1.064017 -0.626045 0.786790 H -1.594923 -0.109293 0.171412 H -0.226963 -0.151666 0.690407 Water-30water-NPT-pos-1_07213 FINAL SINGLE POINT ENERGY -76.375008254578 Magnitude (Debye) : 1.99584 O -1.070253 -0.626885 0.780174 H -1.580420 -0.109288 0.167640 H -0.240136 -0.154537 0.697283 Water-30water-NPT-pos-1_07214 FINAL SINGLE POINT ENERGY -76.374944946292 Magnitude (Debye) : 1.99332 O -1.076338 -0.627709 0.773709 H -1.575070 -0.106029 0.159845 H -0.246072 -0.157017 0.708297 Water-30water-NPT-pos-1_07215 FINAL SINGLE POINT ENERGY -76.375304574887 Magnitude (Debye) : 1.98833 O -1.082249 -0.628591 0.767476 H -1.579667 -0.098774 0.146854 H -0.244195 -0.158805 0.723570 Water-30water-NPT-pos-1_07216 FINAL SINGLE POINT ENERGY -76.375382245692 Magnitude (Debye) : 1.97893 O -1.087972 -0.629346 0.761349 H -1.591599 -0.089572 0.130986 H -0.237072 -0.160832 0.742985 Water-30water-NPT-pos-1_07217 FINAL SINGLE POINT ENERGY -76.374791043742 Magnitude (Debye) : 1.96221 O -1.093483 -0.629663 0.755109 H -1.606408 -0.081866 0.116369 H -0.229141 -0.164660 0.765990 Water-30water-NPT-pos-1_07218 FINAL SINGLE POINT ENERGY -76.374137059599 Magnitude (Debye) : 1.93639 O -1.098752 -0.629281 0.748598 H -1.619817 -0.078574 0.106647 H -0.224755 -0.171599 0.791581 Water-30water-NPT-pos-1_07219 FINAL SINGLE POINT ENERGY -76.374135174522 Magnitude (Debye) : 1.90176 O -1.103759 -0.628103 0.741787 H -1.629007 -0.080919 0.103594 H -0.226715 -0.182113 0.818494 Water-30water-NPT-pos-1_07220 FINAL SINGLE POINT ENERGY -76.374725676908 Magnitude (Debye) : 1.86062 O -1.108509 -0.626233 0.734788 H -1.633177 -0.088032 0.106628 H -0.235570 -0.195589 0.845522 Water-30water-NPT-pos-1_07221 FINAL SINGLE POINT ENERGY -76.375106838598 Magnitude (Debye) : 1.81722 O -1.113025 -0.623967 0.727831 H -1.633631 -0.097036 0.112870 H -0.249547 -0.210403 0.871815 Water-30water-NPT-pos-1_07222 FINAL SINGLE POINT ENERGY -76.374743494649 Magnitude (Debye) : 1.77743 O -1.117347 -0.621733 0.721211 H -1.633291 -0.103668 0.117836 H -0.265104 -0.224250 0.897071 Water-30water-NPT-pos-1_07223 FINAL SINGLE POINT ENERGY -76.374094625972 Magnitude (Debye) : 1.74751 O -1.121538 -0.619955 0.715187 H -1.635196 -0.103793 0.117184 H -0.278249 -0.234769 0.921433 Water-30water-NPT-pos-1_07224 FINAL SINGLE POINT ENERGY -76.373754652758 Magnitude (Debye) : 1.73157 O -1.125690 -0.618868 0.709857 H -1.640289 -0.095511 0.109178 H -0.286498 -0.240362 0.945019 Water-30water-NPT-pos-1_07225 FINAL SINGLE POINT ENERGY -76.373426003959 Magnitude (Debye) : 1.72993 O -1.129900 -0.618411 0.705118 H -1.646345 -0.080214 0.095872 H -0.290291 -0.240751 0.967343 Water-30water-NPT-pos-1_07226 FINAL SINGLE POINT ENERGY -76.372737850597 Magnitude (Debye) : 1.73985 O -1.134214 -0.618308 0.700766 H -1.649306 -0.061468 0.081677 H -0.292632 -0.236854 0.987149 Water-30water-NPT-pos-1_07227 FINAL SINGLE POINT ENERGY -76.372199590854 Magnitude (Debye) : 1.75785 O -1.138604 -0.618236 0.696628 H -1.645538 -0.042992 0.070942 H -0.297303 -0.230135 1.002876 Water-30water-NPT-pos-1_07228 FINAL SINGLE POINT ENERGY -76.372565131250 Magnitude (Debye) : 1.78118 O -1.143000 -0.617958 0.692610 H -1.633245 -0.027271 0.066333 H -0.307053 -0.221959 1.013349 Water-30water-NPT-pos-1_07229 FINAL SINGLE POINT ENERGY -76.373882977391 Magnitude (Debye) : 1.80810 O -1.147327 -0.617389 0.688714 H -1.612887 -0.014956 0.068194 H -0.322603 -0.213180 1.018292 Water-30water-NPT-pos-1_07230 FINAL SINGLE POINT ENERGY -76.375318742015 Magnitude (Debye) : 1.83796 O -1.151530 -0.616613 0.685012 H -1.587008 -0.004731 0.074472 H -0.342429 -0.203964 1.018578 Water-30water-NPT-pos-1_07231 FINAL SINGLE POINT ENERGY -76.376008862498 Magnitude (Debye) : 1.87110 O -1.155586 -0.615861 0.681630 H -1.559571 0.006310 0.081240 H -0.363198 -0.193823 1.016131 Water-30water-NPT-pos-1_07232 FINAL SINGLE POINT ENERGY -76.375996823833 Magnitude (Debye) : 1.90820 O -1.159504 -0.615405 0.678679 H -1.534632 0.021363 0.084201 H -0.380910 -0.181954 1.013422 Water-30water-NPT-pos-1_07233 FINAL SINGLE POINT ENERGY -76.375799374864 Magnitude (Debye) : 1.94852 O -1.163316 -0.615365 0.676170 H -1.514693 0.041673 0.081003 H -0.392690 -0.167964 1.012574 Water-30water-NPT-pos-1_07234 FINAL SINGLE POINT ENERGY -76.375340360320 Magnitude (Debye) : 1.98847 O -1.167018 -0.615568 0.673974 H -1.499982 0.065036 0.072647 H -0.398273 -0.152609 1.014537 Water-30water-NPT-pos-1_07235 FINAL SINGLE POINT ENERGY -76.374337385185 Magnitude (Debye) : 2.02250 O -1.170523 -0.615598 0.671894 H -1.489279 0.086735 0.062555 H -0.400014 -0.137876 1.018966 Water-30water-NPT-pos-1_07236 FINAL SINGLE POINT ENERGY -76.373218448771 Magnitude (Debye) : 2.04539 O -1.173678 -0.615001 0.669761 H -1.481237 0.101961 0.054415 H -0.401405 -0.126224 1.024814 Water-30water-NPT-pos-1_07237 FINAL SINGLE POINT ENERGY -76.372807836617 Magnitude (Debye) : 2.05391 O -1.176332 -0.613469 0.667487 H -1.475152 0.107710 0.050574 H -0.405389 -0.119617 1.031094 Water-30water-NPT-pos-1_07238 FINAL SINGLE POINT ENERGY -76.373392728735 Magnitude (Debye) : 2.04727 O -1.178386 -0.610931 0.665076 H -1.471172 0.103617 0.051354 H -0.413331 -0.118873 1.037387 Water-30water-NPT-pos-1_07239 FINAL SINGLE POINT ENERGY -76.374414808170 Magnitude (Debye) : 2.02703 O -1.179821 -0.607579 0.662616 H -1.470271 0.092055 0.054934 H -0.424699 -0.123437 1.044059 Water-30water-NPT-pos-1_07240 FINAL SINGLE POINT ENERGY -76.375130633868 Magnitude (Debye) : 1.99712 O -1.180689 -0.603823 0.660254 H -1.474021 0.077610 0.057778 H -0.437302 -0.131498 1.052200 Water-30water-NPT-pos-1_07241 FINAL SINGLE POINT ENERGY -76.375508467815 Magnitude (Debye) : 1.96307 O -1.181097 -0.600162 0.658139 H -1.483982 0.065485 0.055966 H -0.448114 -0.140473 1.063254 Water-30water-NPT-pos-1_07242 FINAL SINGLE POINT ENERGY -76.375922502793 Magnitude (Debye) : 1.92998 O -1.181174 -0.596966 0.656320 H -1.500624 0.058928 0.047494 H -0.454716 -0.147877 1.078255 Water-30water-NPT-pos-1_07243 FINAL SINGLE POINT ENERGY -76.376079588633 Magnitude (Debye) : 1.90033 O -1.181029 -0.594298 0.654700 H -1.522421 0.057467 0.033986 H -0.456766 -0.152232 1.096953 Water-30water-NPT-pos-1_07244 FINAL SINGLE POINT ENERGY -76.375416835527 Magnitude (Debye) : 1.87397 O -1.180714 -0.591957 0.653094 H -1.546154 0.057832 0.019958 H -0.456369 -0.153394 1.117502 Water-30water-NPT-pos-1_07245 FINAL SINGLE POINT ENERGY -76.374235516252 Magnitude (Debye) : 1.84998 O -1.180215 -0.589665 0.651350 H -1.568216 0.056453 0.010380 H -0.456982 -0.152055 1.137087 Water-30water-NPT-pos-1_07246 FINAL SINGLE POINT ENERGY -76.373471024550 Magnitude (Debye) : 1.82829 O -1.179487 -0.587236 0.649402 H -1.585860 0.051291 0.008684 H -0.461771 -0.148979 1.153019 Water-30water-NPT-pos-1_07247 FINAL SINGLE POINT ENERGY -76.373668954689 Magnitude (Debye) : 1.81023 O -1.178488 -0.584653 0.647274 H -1.597882 0.042502 0.015871 H -0.472445 -0.144453 1.163650 Water-30water-NPT-pos-1_07248 FINAL SINGLE POINT ENERGY -76.374440816742 Magnitude (Debye) : 1.79831 O -1.177189 -0.582087 0.645053 H -1.604906 0.032415 0.030340 H -0.488798 -0.138073 1.168857 Water-30water-NPT-pos-1_07249 FINAL SINGLE POINT ENERGY -76.375010975694 Magnitude (Debye) : 1.79603 O -1.175574 -0.579862 0.642868 H -1.609296 0.025064 0.048289 H -0.508824 -0.128753 1.170103 Water-30water-NPT-pos-1_07250 FINAL SINGLE POINT ENERGY -76.375238431817 Magnitude (Debye) : 1.80712 O -1.173633 -0.578365 0.640829 H -1.614354 0.024911 0.065055 H -0.529415 -0.114986 1.169973 Water-30water-NPT-pos-1_07251 FINAL SINGLE POINT ENERGY -76.375621488062 Magnitude (Debye) : 1.83351 O -1.171387 -0.577852 0.638950 H -1.622551 0.034585 0.077483 H -0.547669 -0.095506 1.171097 Water-30water-NPT-pos-1_07252 FINAL SINGLE POINT ENERGY -76.376017920361 Magnitude (Debye) : 1.87321 O -1.168896 -0.578261 0.637112 H -1.633816 0.052906 0.085807 H -0.562398 -0.070265 1.174777 Water-30water-NPT-pos-1_07253 FINAL SINGLE POINT ENERGY -76.375687639497 Magnitude (Debye) : 1.92026 O -1.166217 -0.579192 0.635152 H -1.645655 0.075277 0.093016 H -0.574671 -0.041077 1.180293 Water-30water-NPT-pos-1_07254 FINAL SINGLE POINT ENERGY -76.374579686954 Magnitude (Debye) : 1.96737 O -1.163367 -0.580086 0.632968 H -1.654895 0.096067 0.102497 H -0.586867 -0.011238 1.185526 Water-30water-NPT-pos-1_07255 FINAL SINGLE POINT ENERGY -76.373503237362 Magnitude (Debye) : 2.00842 O -1.160321 -0.580432 0.630558 H -1.659294 0.110790 0.116230 H -0.601130 0.015608 1.188295 Water-30water-NPT-pos-1_07256 FINAL SINGLE POINT ENERGY -76.373109271055 Magnitude (Debye) : 2.03946 O -1.157035 -0.579915 0.627989 H -1.658332 0.117221 0.134142 H -0.618342 0.036593 1.187438 Water-30water-NPT-pos-1_07257 FINAL SINGLE POINT ENERGY -76.373196993039 Magnitude (Debye) : 2.05880 O -1.153458 -0.578477 0.625365 H -1.653428 0.115765 0.154142 H -0.637813 0.050308 1.183310 Water-30water-NPT-pos-1_07258 FINAL SINGLE POINT ENERGY -76.373057720647 Magnitude (Debye) : 2.06712 O -1.149528 -0.576335 0.622801 H -1.647801 0.109312 0.172517 H -0.657442 0.057074 1.177823 Water-30water-NPT-pos-1_07259 FINAL SINGLE POINT ENERGY -76.372551929838 Magnitude (Debye) : 2.06716 O -1.145184 -0.573901 0.620386 H -1.645686 0.102268 0.184876 H -0.674232 0.058781 1.174049 Water-30water-NPT-pos-1_07260 FINAL SINGLE POINT ENERGY -76.372490541755 Magnitude (Debye) : 2.06235 O -1.140412 -0.571592 0.618133 H -1.650503 0.098284 0.187863 H -0.685218 0.058124 1.175249 Water-30water-NPT-pos-1_07261 FINAL SINGLE POINT ENERGY -76.373252241073 Magnitude (Debye) : 2.05420 O -1.135297 -0.569570 0.615955 H -1.662681 0.097681 0.180941 H -0.688711 0.057196 1.183410 Water-30water-NPT-pos-1_07262 FINAL SINGLE POINT ENERGY -76.374054579642 Magnitude (Debye) : 2.04116 O -1.129998 -0.567652 0.613722 H -1.679144 0.097187 0.166634 H -0.685167 0.056244 1.198048 Water-30water-NPT-pos-1_07263 FINAL SINGLE POINT ENERGY -76.374240465418 Magnitude (Debye) : 2.02004 O -1.124661 -0.565460 0.611361 H -1.695074 0.092344 0.148984 H -0.676935 0.053703 1.216284 Water-30water-NPT-pos-1_07264 FINAL SINGLE POINT ENERGY -76.374153992271 Magnitude (Debye) : 1.98856 O -1.119362 -0.562664 0.608881 H -1.706133 0.080038 0.131757 H -0.667111 0.047467 1.234176 Water-30water-NPT-pos-1_07265 FINAL SINGLE POINT ENERGY -76.374451626669 Magnitude (Debye) : 1.94661 O -1.114094 -0.559141 0.606351 H -1.709824 0.059657 0.117344 H -0.658363 0.036238 1.248258 Water-30water-NPT-pos-1_07266 FINAL SINGLE POINT ENERGY -76.375129283066 Magnitude (Debye) : 1.89648 O -1.108785 -0.555030 0.603866 H -1.706065 0.033214 0.106258 H -0.652234 0.020230 1.256588 Water-30water-NPT-pos-1_07267 FINAL SINGLE POINT ENERGY -76.375457367554 Magnitude (Debye) : 1.84266 O -1.103308 -0.550709 0.601522 H -1.697242 0.004905 0.096965 H -0.648870 0.001289 1.259229 Water-30water-NPT-pos-1_07268 FINAL SINGLE POINT ENERGY -76.374938496329 Magnitude (Debye) : 1.79156 O -1.097512 -0.546715 0.599395 H -1.687522 -0.019967 0.086344 H -0.647061 -0.017398 1.258245 Water-30water-NPT-pos-1_07269 FINAL SINGLE POINT ENERGY -76.374083022315 Magnitude (Debye) : 1.75031 O -1.091313 -0.543571 0.597472 H -1.680846 -0.036963 0.071283 H -0.644724 -0.032010 1.257003 Water-30water-NPT-pos-1_07270 FINAL SINGLE POINT ENERGY -76.373539632698 Magnitude (Debye) : 1.72421 O -1.084779 -0.541576 0.595609 H -1.678261 -0.044626 0.051029 H -0.639994 -0.039307 1.258564 Water-30water-NPT-pos-1_07271 FINAL SINGLE POINT ENERGY -76.373121140620 Magnitude (Debye) : 1.71441 O -1.078108 -0.540693 0.593591 H -1.677085 -0.044816 0.028157 H -0.632533 -0.037998 1.263670 Water-30water-NPT-pos-1_07272 FINAL SINGLE POINT ENERGY -76.372493960626 Magnitude (Debye) : 1.71833 O -1.071477 -0.540633 0.591288 H -1.672870 -0.040935 0.007025 H -0.623952 -0.029217 1.269996 Water-30water-NPT-pos-1_07273 FINAL SINGLE POINT ENERGY -76.372020152303 Magnitude (Debye) : 1.73234 O -1.064958 -0.541034 0.588710 H -1.661943 -0.035953 -0.008539 H -0.616852 -0.015657 1.273481 Water-30water-NPT-pos-1_07274 FINAL SINGLE POINT ENERGY -76.372367361134 Magnitude (Debye) : 1.75359 O -1.058518 -0.541611 0.585969 H -1.642758 -0.031423 -0.016649 H -0.613424 -0.000181 1.270468 Water-30water-NPT-pos-1_07275 FINAL SINGLE POINT ENERGY -76.373592101902 Magnitude (Debye) : 1.78035 O -1.052067 -0.542239 0.583220 H -1.616206 -0.027260 -0.017868 H -0.614555 0.015184 1.259176 Water-30water-NPT-pos-1_07276 FINAL SINGLE POINT ENERGY -76.374964977644 Magnitude (Debye) : 1.81191 O -1.045492 -0.542969 0.580623 H -1.585319 -0.021894 -0.015124 H -0.619568 0.029738 1.240234 Water-30water-NPT-pos-1_07277 FINAL SINGLE POINT ENERGY -76.375754010975 Magnitude (Debye) : 1.84856 O -1.038697 -0.544001 0.578298 H -1.554331 -0.012915 -0.012897 H -0.626403 0.044203 1.216531 Water-30water-NPT-pos-1_07278 FINAL SINGLE POINT ENERGY -76.375966233725 Magnitude (Debye) : 1.89076 O -1.031670 -0.545563 0.576257 H -1.526937 0.001460 -0.015323 H -0.632213 0.060338 1.192329 Water-30water-NPT-pos-1_07279 FINAL SINGLE POINT ENERGY -76.375882843827 Magnitude (Debye) : 1.93726 O -1.024518 -0.547724 0.574367 H -1.504483 0.020570 -0.023962 H -0.634445 0.079781 1.171566 Water-30water-NPT-pos-1_07280 FINAL SINGLE POINT ENERGY -76.375370706052 Magnitude (Debye) : 1.98369 O -1.017409 -0.550260 0.572423 H -1.485707 0.040825 -0.037128 H -0.631992 0.102412 1.156026 Water-30water-NPT-pos-1_07281 FINAL SINGLE POINT ENERGY -76.374297077890 Magnitude (Debye) : 2.02369 O -1.010459 -0.552701 0.570275 H -1.468205 0.057245 -0.051408 H -0.625531 0.125592 1.144841 Water-30water-NPT-pos-1_07282 FINAL SINGLE POINT ENERGY -76.373157854695 Magnitude (Debye) : 2.05138 O -1.003687 -0.554529 0.567885 H -1.450035 0.065560 -0.063725 H -0.616761 0.145189 1.135691 Water-30water-NPT-pos-1_07283 FINAL SINGLE POINT ENERGY -76.372727630978 Magnitude (Debye) : 2.06306 O -0.997035 -0.555375 0.565304 H -1.430511 0.063523 -0.072607 H -0.607339 0.157428 1.126455 Water-30water-NPT-pos-1_07284 FINAL SINGLE POINT ENERGY -76.373228921935 Magnitude (Debye) : 2.05763 O -0.990410 -0.555134 0.562642 H -1.410364 0.051372 -0.078677 H -0.598198 0.160268 1.116197 Water-30water-NPT-pos-1_07285 FINAL SINGLE POINT ENERGY -76.374112309343 Magnitude (Debye) : 2.03664 O -0.983705 -0.553997 0.560044 H -1.391591 0.031710 -0.084646 H -0.589297 0.154001 1.105464 Water-30water-NPT-pos-1_07286 FINAL SINGLE POINT ENERGY -76.374799404608 Magnitude (Debye) : 2.00417 O -0.976839 -0.552397 0.557660 H -1.376893 0.008681 -0.094600 H -0.579634 0.141245 1.096137 Water-30water-NPT-pos-1_07287 FINAL SINGLE POINT ENERGY -76.375338390547 Magnitude (Debye) : 1.96592 O -0.969799 -0.550855 0.555563 H -1.368451 -0.013827 -0.112104 H -0.567579 0.126262 1.090812 Water-30water-NPT-pos-1_07288 FINAL SINGLE POINT ENERGY -76.375886314080 Magnitude (Debye) : 1.92683 O -0.962681 -0.549746 0.553659 H -1.366439 -0.034242 -0.137638 H -0.551685 0.113373 1.091563 Water-30water-NPT-pos-1_07289 FINAL SINGLE POINT ENERGY -76.375978127712 Magnitude (Debye) : 1.88898 O -0.955643 -0.549146 0.551725 H -1.368570 -0.053701 -0.167586 H -0.531819 0.104927 1.098430 Water-30water-NPT-pos-1_07290 FINAL SINGLE POINT ENERGY -76.375164742151 Magnitude (Debye) : 1.85192 O -0.948797 -0.548880 0.549557 H -1.371293 -0.074368 -0.196055 H -0.509738 0.100373 1.108816 Water-30water-NPT-pos-1_07291 FINAL SINGLE POINT ENERGY -76.373836529238 Magnitude (Debye) : 1.81489 O -0.942160 -0.548701 0.547088 H -1.371424 -0.097591 -0.217689 H -0.488415 0.097297 1.118519 Water-30water-NPT-pos-1_07292 FINAL SINGLE POINT ENERGY -76.372878232893 Magnitude (Debye) : 1.77847 O -0.935668 -0.548456 0.544390 H -1.367174 -0.123100 -0.229526 H -0.470739 0.093270 1.123526 Water-30water-NPT-pos-1_07293 FINAL SINGLE POINT ENERGY -76.372683366638 Magnitude (Debye) : 1.74489 O -0.929222 -0.548171 0.541636 H -1.358538 -0.149036 -0.231752 H -0.458501 0.087147 1.121356 Water-30water-NPT-pos-1_07294 FINAL SINGLE POINT ENERGY -76.372829561667 Magnitude (Debye) : 1.71775 O -0.922717 -0.548055 0.539063 H -1.347313 -0.172364 -0.227747 H -0.451899 0.079563 1.111685 Water-30water-NPT-pos-1_07295 FINAL SINGLE POINT ENERGY -76.372789267448 Magnitude (Debye) : 1.70177 O -0.916074 -0.548464 0.536911 H -1.336609 -0.189629 -0.223157 H -0.449457 0.072942 1.096403 Water-30water-NPT-pos-1_07296 FINAL SINGLE POINT ENERGY -76.372813490849 Magnitude (Debye) : 1.70194 O -0.909300 -0.549795 0.535304 H -1.329490 -0.198167 -0.223382 H -0.448410 0.071017 1.079018 Water-30water-NPT-pos-1_07297 FINAL SINGLE POINT ENERGY -76.373405354245 Magnitude (Debye) : 1.72097 O -0.902521 -0.552316 0.534131 H -1.327116 -0.197432 -0.230177 H -0.445870 0.077467 1.063127 Water-30water-NPT-pos-1_07298 FINAL SINGLE POINT ENERGY -76.374257384398 Magnitude (Debye) : 1.75673 O -0.895920 -0.556004 0.533096 H -1.328026 -0.189296 -0.240426 H -0.440566 0.093709 1.050346 Water-30water-NPT-pos-1_07299 FINAL SINGLE POINT ENERGY -76.374631953946 Magnitude (Debye) : 1.80294 O -0.889598 -0.560519 0.531928 H -1.329381 -0.176984 -0.248475 H -0.433760 0.117463 1.039385 Water-30water-NPT-pos-1_07300 FINAL SINGLE POINT ENERGY -76.374468628795 Magnitude (Debye) : 1.85245 O -0.883530 -0.565347 0.530502 H -1.328720 -0.163688 -0.249385 H -0.428289 0.143693 1.027328 Water-30water-NPT-pos-1_07301 FINAL SINGLE POINT ENERGY -76.374388842967 Magnitude (Debye) : 1.89954 O -0.877614 -0.570002 0.528819 H -1.324994 -0.151716 -0.240800 H -0.426782 0.166961 1.011710 Water-30water-NPT-pos-1_07302 FINAL SINGLE POINT ENERGY -76.374751694195 Magnitude (Debye) : 1.94044 O -0.871728 -0.574162 0.526968 H -1.318890 -0.142119 -0.223472 H -0.430519 0.183294 0.991745 Water-30water-NPT-pos-1_07303 FINAL SINGLE POINT ENERGY -76.375130901166 Magnitude (Debye) : 1.97340 O -0.865755 -0.577741 0.525090 H -1.312771 -0.134608 -0.201028 H -0.439087 0.191106 0.968618 Water-30water-NPT-pos-1_07304 FINAL SINGLE POINT ENERGY -76.374915279090 Magnitude (Debye) : 1.99879 O -0.859617 -0.580890 0.523329 H -1.310177 -0.127881 -0.178903 H -0.450456 0.191541 0.945266 Water-30water-NPT-pos-1_07305 FINAL SINGLE POINT ENERGY -76.374177390860 Magnitude (Debye) : 2.01861 O -0.853316 -0.583918 0.521736 H -1.314574 -0.120656 -0.162114 H -0.461382 0.188254 0.925786 Water-30water-NPT-pos-1_07306 FINAL SINGLE POINT ENERGY -76.373595331149 Magnitude (Debye) : 2.03463 O -0.846986 -0.587121 0.520179 H -1.327591 -0.113140 -0.152621 H -0.468386 0.186068 0.914280 Water-30water-NPT-pos-1_07307 FINAL SINGLE POINT ENERGY -76.373524807066 Magnitude (Debye) : 2.04618 O -0.840845 -0.590563 0.518378 H -1.348068 -0.107601 -0.148389 H -0.469317 0.188223 0.913213 Water-30water-NPT-pos-1_07308 FINAL SINGLE POINT ENERGY -76.373603899658 Magnitude (Debye) : 2.04999 O -0.835076 -0.593995 0.516093 H -1.372839 -0.107265 -0.145075 H -0.464501 0.193958 0.922227 Water-30water-NPT-pos-1_07309 FINAL SINGLE POINT ENERGY -76.373520057630 Magnitude (Debye) : 2.04229 O -0.829747 -0.596987 0.513241 H -1.398362 -0.114664 -0.138480 H -0.456365 0.198977 0.938508 Water-30water-NPT-pos-1_07310 FINAL SINGLE POINT ENERGY -76.373583005717 Magnitude (Debye) : 2.02099 O -0.824825 -0.599156 0.509900 H -1.422034 -0.130661 -0.126081 H -0.448006 0.198219 0.958287 Water-30water-NPT-pos-1_07311 FINAL SINGLE POINT ENERGY -76.374182012142 Magnitude (Debye) : 1.98654 O -0.820208 -0.600334 0.506252 H -1.442904 -0.154232 -0.107536 H -0.441986 0.188285 0.978228 Water-30water-NPT-pos-1_07312 FINAL SINGLE POINT ENERGY -76.375122906556 Magnitude (Debye) : 1.94193 O -0.815744 -0.600621 0.502523 H -1.461994 -0.182750 -0.084555 H -0.439777 0.168497 0.996263 Water-30water-NPT-pos-1_07313 FINAL SINGLE POINT ENERGY -76.375783844431 Magnitude (Debye) : 1.89250 O -0.811259 -0.600350 0.498912 H -1.482049 -0.212693 -0.060168 H -0.441585 0.141043 1.012027 Water-30water-NPT-pos-1_07314 FINAL SINGLE POINT ENERGY -76.375787103912 Magnitude (Debye) : 1.84559 O -0.806632 -0.599998 0.495496 H -1.506287 -0.240781 -0.037266 H -0.446402 0.110601 1.027035 Water-30water-NPT-pos-1_07315 FINAL SINGLE POINT ENERGY -76.375297075895 Magnitude (Debye) : 1.80892 O -0.801895 -0.600035 0.492143 H -1.536240 -0.265220 -0.016838 H -0.452479 0.083132 1.044247 Water-30water-NPT-pos-1_07316 FINAL SINGLE POINT ENERGY -76.374703894436 Magnitude (Debye) : 1.78781 O -0.797257 -0.600745 0.488580 H -1.570282 -0.286065 0.002698 H -0.458499 0.063486 1.066448 Water-30water-NPT-pos-1_07317 FINAL SINGLE POINT ENERGY -76.374107492977 Magnitude (Debye) : 1.78333 O -0.792964 -0.602118 0.484606 H -1.604331 -0.304408 0.024308 H -0.464857 0.052849 1.093949 Water-30water-NPT-pos-1_07318 FINAL SINGLE POINT ENERGY -76.373408346438 Magnitude (Debye) : 1.79328 O -0.789173 -0.603892 0.480251 H -1.633937 -0.321354 0.050600 H -0.473682 0.048438 1.123748 Water-30water-NPT-pos-1_07319 FINAL SINGLE POINT ENERGY -76.372941876082 Magnitude (Debye) : 1.81432 O -0.785920 -0.605715 0.475738 H -1.655983 -0.337515 0.082788 H -0.487463 0.045722 1.151149 Water-30water-NPT-pos-1_07320 FINAL SINGLE POINT ENERGY -76.373255926854 Magnitude (Debye) : 1.84313 O -0.783161 -0.607307 0.471346 H -1.669525 -0.352978 0.120491 H -0.507703 0.040813 1.172040 Water-30water-NPT-pos-1_07321 FINAL SINGLE POINT ENERGY -76.374348969582 Magnitude (Debye) : 1.87684 O -0.780787 -0.608518 0.467303 H -1.676044 -0.367460 0.161954 H -0.534370 0.031652 1.184308 Water-30water-NPT-pos-1_07322 FINAL SINGLE POINT ENERGY -76.375487978175 Magnitude (Debye) : 1.91343 O -0.778643 -0.609346 0.463727 H -1.679165 -0.380542 0.204548 H -0.565932 0.018326 1.188395 Water-30water-NPT-pos-1_07323 FINAL SINGLE POINT ENERGY -76.375824332892 Magnitude (Debye) : 1.95200 O -0.776587 -0.609917 0.460590 H -1.683511 -0.391988 0.245420 H -0.599681 0.002997 1.187326 Water-30water-NPT-pos-1_07324 FINAL SINGLE POINT ENERGY -76.375162420512 Magnitude (Debye) : 1.99221 O -0.774586 -0.610422 0.457723 H -1.692602 -0.402131 0.282169 H -0.632355 -0.010662 1.186004 Water-30water-NPT-pos-1_07325 FINAL SINGLE POINT ENERGY -76.374025332628 Magnitude (Debye) : 2.03263 O -0.772789 -0.611018 0.454919 H -1.706883 -0.412031 0.313206 H -0.661002 -0.018978 1.189272 Water-30water-NPT-pos-1_07326 FINAL SINGLE POINT ENERGY -76.372876744211 Magnitude (Debye) : 2.06942 O -0.771490 -0.611703 0.452118 H -1.723597 -0.423165 0.337614 H -0.683710 -0.020389 1.199120 Water-30water-NPT-pos-1_07327 FINAL SINGLE POINT ENERGY -76.371760402028 Magnitude (Debye) : 2.09700 O -0.771011 -0.612296 0.449512 H -1.738498 -0.436824 0.354828 H -0.699677 -0.016422 1.213326 Water-30water-NPT-pos-1_07328 FINAL SINGLE POINT ENERGY -76.370900254635 Magnitude (Debye) : 2.11013 O -0.771587 -0.612537 0.447444 H -1.747901 -0.453687 0.364509 H -0.708808 -0.010489 1.227000 Water-30water-NPT-pos-1_07329 FINAL SINGLE POINT ENERGY -76.370867785528 Magnitude (Debye) : 2.10554 O -0.773300 -0.612219 0.446234 H -1.750015 -0.473712 0.366555 H -0.711415 -0.005931 1.235299 Water-30water-NPT-pos-1_07330 FINAL SINGLE POINT ENERGY -76.371938842519 Magnitude (Debye) : 2.08250 O -0.776048 -0.611254 0.446057 H -1.745501 -0.496260 0.361117 H -0.708114 -0.004777 1.235243 Water-30water-NPT-pos-1_07331 FINAL SINGLE POINT ENERGY -76.373665535894 Magnitude (Debye) : 2.04279 O -0.779555 -0.609695 0.446905 H -1.737421 -0.520288 0.348549 H -0.699783 -0.007279 1.226413 Water-30water-NPT-pos-1_07332 FINAL SINGLE POINT ENERGY -76.375204722044 Magnitude (Debye) : 1.99071 O -0.783447 -0.607724 0.448591 H -1.730316 -0.544594 0.329348 H -0.687463 -0.011789 1.211042 Water-30water-NPT-pos-1_07333 FINAL SINGLE POINT ENERGY -76.375977908771 Magnitude (Debye) : 1.93258 O -0.787392 -0.605634 0.450787 H -1.728169 -0.568039 0.304190 H -0.672213 -0.014954 1.193578 Water-30water-NPT-pos-1_07334 FINAL SINGLE POINT ENERGY -76.375947021099 Magnitude (Debye) : 1.87502 O -0.791261 -0.603761 0.453104 H -1.731998 -0.589593 0.274181 H -0.655062 -0.012698 1.179196 Water-30water-NPT-pos-1_07335 FINAL SINGLE POINT ENERGY -76.375285071384 Magnitude (Debye) : 1.82279 O -0.795155 -0.602367 0.455248 H -1.739131 -0.608145 0.241111 H -0.637238 -0.002238 1.171133 Water-30water-NPT-pos-1_07336 FINAL SINGLE POINT ENERGY -76.373966766867 Magnitude (Debye) : 1.77794 O -0.799259 -0.601534 0.457150 H -1.744955 -0.622381 0.207300 H -0.620588 0.016035 1.168548 Water-30water-NPT-pos-1_07337 FINAL SINGLE POINT ENERGY -76.372179879040 Magnitude (Debye) : 1.74130 O -0.803679 -0.601159 0.458957 H -1.745437 -0.630912 0.175047 H -0.607569 0.038768 1.167230 Water-30water-NPT-pos-1_07338 FINAL SINGLE POINT ENERGY -76.370700095486 Magnitude (Debye) : 1.71416 O -0.808375 -0.601065 0.460881 H -1.738678 -0.632537 0.146058 H -0.600606 0.061683 1.162335 Water-30water-NPT-pos-1_07339 FINAL SINGLE POINT ENERGY -76.370315381989 Magnitude (Debye) : 1.69857 O -0.813185 -0.601099 0.463091 H -1.725384 -0.626472 0.121053 H -0.601389 0.081483 1.150575 Water-30water-NPT-pos-1_07340 FINAL SINGLE POINT ENERGY -76.371115270676 Magnitude (Debye) : 1.69692 O -0.817860 -0.601186 0.465668 H -1.708616 -0.612430 0.099573 H -0.610484 0.096811 1.131049 Water-30water-NPT-pos-1_07341 FINAL SINGLE POINT ENERGY -76.372558944234 Magnitude (Debye) : 1.71168 O -0.822148 -0.601355 0.468601 H -1.692829 -0.590582 0.080100 H -0.627232 0.108599 1.105276 Water-30water-NPT-pos-1_07342 FINAL SINGLE POINT ENERGY -76.373994935860 Magnitude (Debye) : 1.74484 O -0.825901 -0.601756 0.471777 H -1.682038 -0.561447 0.060709 H -0.649896 0.120007 1.076793 Water-30water-NPT-pos-1_07343 FINAL SINGLE POINT ENERGY -76.375100895557 Magnitude (Debye) : 1.79623 O -0.829190 -0.602608 0.474981 H -1.677643 -0.525928 0.040226 H -0.676129 0.135503 1.050053 Water-30water-NPT-pos-1_07344 FINAL SINGLE POINT ENERGY -76.375723223323 Magnitude (Debye) : 1.86170 O -0.832299 -0.604031 0.477980 H -1.677580 -0.485548 0.019045 H -0.703762 0.158480 1.028422 Water-30water-NPT-pos-1_07345 FINAL SINGLE POINT ENERGY -76.375437243499 Magnitude (Debye) : 1.93353 O -0.835599 -0.605864 0.480648 H -1.677639 -0.442584 -0.001139 H -0.731369 0.188440 1.012362 Water-30water-NPT-pos-1_07346 FINAL SINGLE POINT ENERGY -76.373979045358 Magnitude (Debye) : 2.00285 O -0.839414 -0.607640 0.483004 H -1.673678 -0.399861 -0.018341 H -0.758074 0.220581 0.999768 Water-30water-NPT-pos-1_07347 FINAL SINGLE POINT ENERGY -76.371951444054 Magnitude (Debye) : 2.06193 O -0.843955 -0.608777 0.485135 H -1.663144 -0.360233 -0.031225 H -0.782977 0.248342 0.988088 Water-30water-NPT-pos-1_07348 FINAL SINGLE POINT ENERGY -76.370376147526 Magnitude (Debye) : 2.10541 O -0.849301 -0.608792 0.487127 H -1.645662 -0.326058 -0.039635 H -0.804913 0.266343 0.975984 Water-30water-NPT-pos-1_07349 FINAL SINGLE POINT ENERGY -76.369748196162 Magnitude (Debye) : 2.13048 O -0.855398 -0.607421 0.489048 H -1.623035 -0.298791 -0.044843 H -0.822577 0.271971 0.963822 Water-30water-NPT-pos-1_07350 FINAL SINGLE POINT ENERGY -76.369736531969 Magnitude (Debye) : 2.13695 O -0.862066 -0.604678 0.490962 H -1.598911 -0.278733 -0.049546 H -0.834750 0.265911 0.953547 Water-30water-NPT-pos-1_07351 FINAL SINGLE POINT ENERGY -76.369874932630 Magnitude (Debye) : 2.12715 O -0.869056 -0.600849 0.492913 H -1.577888 -0.265115 -0.057371 H -0.840500 0.252101 0.948389 Water-30water-NPT-pos-1_07352 FINAL SINGLE POINT ENERGY -76.370407879144 Magnitude (Debye) : 2.10538 O -0.876137 -0.596408 0.494887 H -1.563811 -0.256656 -0.071558 H -0.839338 0.236847 0.952264 Water-30water-NPT-pos-1_07353 FINAL SINGLE POINT ENERGY -76.371919639158 Magnitude (Debye) : 2.07587 O -0.883214 -0.591801 0.496781 H -1.557822 -0.252452 -0.093118 H -0.831365 0.226242 0.968351 Water-30water-NPT-pos-1_07354 FINAL SINGLE POINT ENERGY -76.373903311464 Magnitude (Debye) : 2.04024 O -0.890344 -0.587182 0.498477 H -1.557749 -0.252404 -0.119861 H -0.817435 0.222436 0.996993 Water-30water-NPT-pos-1_07355 FINAL SINGLE POINT ENERGY -76.374865312748 Magnitude (Debye) : 1.99724 O -0.897634 -0.582341 0.499955 H -1.559554 -0.256745 -0.147321 H -0.799255 0.222146 1.034627 Water-30water-NPT-pos-1_07356 FINAL SINGLE POINT ENERGY -76.374320122897 Magnitude (Debye) : 1.94521 O -0.905116 -0.576920 0.501336 H -1.559447 -0.265247 -0.170761 H -0.779229 0.219328 1.075162 Water-30water-NPT-pos-1_07357 FINAL SINGLE POINT ENERGY -76.373218928626 Magnitude (Debye) : 1.88431 O -0.912705 -0.570673 0.502825 H -1.555240 -0.276805 -0.186836 H -0.759956 0.208905 1.112476 Water-30water-NPT-pos-1_07358 FINAL SINGLE POINT ENERGY -76.372562836359 Magnitude (Debye) : 1.81704 O -0.920212 -0.563582 0.504649 H -1.546817 -0.289413 -0.194434 H -0.743679 0.188685 1.142155 Water-30water-NPT-pos-1_07359 FINAL SINGLE POINT ENERGY -76.372377471286 Magnitude (Debye) : 1.74774 O -0.927380 -0.555867 0.507022 H -1.536098 -0.300395 -0.194909 H -0.731853 0.159707 1.162317 Water-30water-NPT-pos-1_07360 FINAL SINGLE POINT ENERGY -76.371902535925 Magnitude (Debye) : 1.68255 O -0.933944 -0.547948 0.510090 H -1.526521 -0.306846 -0.191666 H -0.724849 0.125987 1.174040 Water-30water-NPT-pos-1_07361 FINAL SINGLE POINT ENERGY -76.370679469844 Magnitude (Debye) : 1.62947 O -0.939717 -0.540377 0.513845 H -1.521789 -0.306290 -0.188750 H -0.721777 0.093936 1.181502 Water-30water-NPT-pos-1_07362 FINAL SINGLE POINT ENERGY -76.369353754897 Magnitude (Debye) : 1.59669 O -0.944681 -0.533700 0.518044 H -1.524028 -0.297376 -0.188535 H -0.720805 0.070833 1.190927 Water-30water-NPT-pos-1_07363 FINAL SINGLE POINT ENERGY -76.368976880301 Magnitude (Debye) : 1.58874 O -0.948978 -0.528241 0.522323 H -1.532587 -0.280196 -0.190055 H -0.720352 0.061719 1.207230 Water-30water-NPT-pos-1_07364 FINAL SINGLE POINT ENERGY -76.369299648505 Magnitude (Debye) : 1.60443 O -0.952774 -0.523929 0.526477 H -1.544607 -0.255963 -0.189614 H -0.720539 0.066427 1.230014 Water-30water-NPT-pos-1_07365 FINAL SINGLE POINT ENERGY -76.369496961965 Magnitude (Debye) : 1.63890 O -0.956152 -0.520363 0.530590 H -1.556683 -0.226393 -0.182922 H -0.723138 0.080162 1.253638 Water-30water-NPT-pos-1_07366 FINAL SINGLE POINT ENERGY -76.369877090633 Magnitude (Debye) : 1.68645 O -0.959119 -0.517061 0.534889 H -1.566226 -0.193187 -0.166914 H -0.730096 0.096887 1.271249 Water-30water-NPT-pos-1_07367 FINAL SINGLE POINT ENERGY -76.371268762902 Magnitude (Debye) : 1.74197 O -0.961653 -0.513637 0.539584 H -1.572105 -0.157704 -0.140612 H -0.742346 0.111903 1.278209 Water-30water-NPT-pos-1_07368 FINAL SINGLE POINT ENERGY -76.373596811803 Magnitude (Debye) : 1.80129 O -0.963725 -0.509879 0.544798 H -1.574804 -0.120794 -0.105296 H -0.759446 0.122812 1.273404 Water-30water-NPT-pos-1_07369 FINAL SINGLE POINT ENERGY -76.375622697613 Magnitude (Debye) : 1.86155 O -0.965306 -0.505769 0.550529 H -1.576226 -0.082790 -0.064128 H -0.779651 0.129788 1.259451 Water-30water-NPT-pos-1_07370 FINAL SINGLE POINT ENERGY -76.376020109426 Magnitude (Debye) : 1.92149 O -0.966407 -0.501470 0.556624 H -1.578992 -0.043780 -0.021192 H -0.800175 0.135570 1.242350 Water-30water-NPT-pos-1_07371 FINAL SINGLE POINT ENERGY -76.374826222794 Magnitude (Debye) : 1.98079 O -0.967104 -0.497230 0.562786 H -1.585220 -0.004270 0.019934 H -0.817787 0.144548 1.229959 Water-30water-NPT-pos-1_07372 FINAL SINGLE POINT ENERGY -76.373291366699 Magnitude (Debye) : 2.03794 O -0.967550 -0.493160 0.568725 H -1.595372 0.034088 0.057337 H -0.829797 0.159998 1.228528 Water-30water-NPT-pos-1_07373 FINAL SINGLE POINT ENERGY -76.371912251633 Magnitude (Debye) : 2.08841 O -0.967919 -0.489021 0.574375 H -1.608087 0.068411 0.090804 H -0.834877 0.180775 1.239065 Water-30water-NPT-pos-1_07374 FINAL SINGLE POINT ENERGY -76.370406442266 Magnitude (Debye) : 2.12566 O -0.968348 -0.484280 0.579936 H -1.621093 0.095426 0.120983 H -0.832995 0.201322 1.257414 Water-30water-NPT-pos-1_07375 FINAL SINGLE POINT ENERGY -76.369222727612 Magnitude (Debye) : 2.14397 O -0.968903 -0.478389 0.585719 H -1.632428 0.112621 0.148468 H -0.824760 0.215092 1.277704 Water-30water-NPT-pos-1_07376 FINAL SINGLE POINT ENERGY -76.369300992003 Magnitude (Debye) : 2.14035 O -0.969570 -0.471025 0.591985 H -1.641271 0.119078 0.173325 H -0.810942 0.217603 1.295336 Water-30water-NPT-pos-1_07377 FINAL SINGLE POINT ENERGY -76.370849009775 Magnitude (Debye) : 2.11468 O -0.970246 -0.462175 0.598884 H -1.648263 0.115722 0.194959 H -0.792233 0.207592 1.308215 Water-30water-NPT-pos-1_07378 FINAL SINGLE POINT ENERGY -76.373053463140 Magnitude (Debye) : 2.06956 O -0.970769 -0.452121 0.606429 H -1.655401 0.105111 0.212286 H -0.769093 0.187022 1.316955 Water-30water-NPT-pos-1_07379 FINAL SINGLE POINT ENERGY -76.374815586018 Magnitude (Debye) : 2.01035 O -0.970967 -0.441368 0.614485 H -1.665334 0.090701 0.224211 H -0.741625 0.160527 1.324622 Water-30water-NPT-pos-1_07380 FINAL SINGLE POINT ENERGY -76.375726565247 Magnitude (Debye) : 1.94416 O -0.970744 -0.430484 0.622787 H -1.679983 0.075618 0.230419 H -0.709626 0.134056 1.335638 Water-30water-NPT-pos-1_07381 FINAL SINGLE POINT ENERGY -76.375915589610 Magnitude (Debye) : 1.87742 O -0.970123 -0.419880 0.631058 H -1.699084 0.061573 0.232073 H -0.673225 0.112426 1.353235 Water-30water-NPT-pos-1_07382 FINAL SINGLE POINT ENERGY -76.375111999943 Magnitude (Debye) : 1.81389 O -0.969185 -0.409678 0.639177 H -1.719909 0.048780 0.231800 H -0.634017 0.097170 1.376639 Water-30water-NPT-pos-1_07383 FINAL SINGLE POINT ENERGY -76.373064422259 Magnitude (Debye) : 1.75514 O -0.967968 -0.399775 0.647235 H -1.738520 0.036843 0.232806 H -0.595409 0.086846 1.401001 Water-30water-NPT-pos-1_07384 FINAL SINGLE POINT ENERGY -76.370575868807 Magnitude (Debye) : 1.70254 O -0.966425 -0.390037 0.655415 H -1.751480 0.025686 0.237793 H -0.561546 0.079218 1.420312 Water-30water-NPT-pos-1_07385 FINAL SINGLE POINT ENERGY -76.368945899147 Magnitude (Debye) : 1.65813 O -0.964456 -0.380425 0.663858 H -1.757015 0.015970 0.248275 H -0.535778 0.072958 1.430289 Water-30water-NPT-pos-1_07386 FINAL SINGLE POINT ENERGY -76.368712179716 Magnitude (Debye) : 1.62455 O -0.961941 -0.371032 0.672593 H -1.755478 0.009085 0.264346 H -0.519648 0.068195 1.429729 Water-30water-NPT-pos-1_07387 FINAL SINGLE POINT ENERGY -76.369276795123 Magnitude (Debye) : 1.60512 O -0.958780 -0.362066 0.681520 H -1.749264 0.006914 0.284766 H -0.512427 0.066503 1.420804 Water-30water-NPT-pos-1_07388 FINAL SINGLE POINT ENERGY -76.369773182881 Magnitude (Debye) : 1.60374 O -0.954932 -0.353820 0.690408 H -1.742110 0.011406 0.307398 H -0.511115 0.070719 1.408737 Water-30water-NPT-pos-1_07389 FINAL SINGLE POINT ENERGY -76.370328900519 Magnitude (Debye) : 1.62373 O -0.950464 -0.346601 0.698940 H -1.737542 0.023930 0.330067 H -0.511325 0.084271 1.400295 Water-30water-NPT-pos-1_07390 FINAL SINGLE POINT ENERGY -76.371703189901 Magnitude (Debye) : 1.66513 O -0.945525 -0.340572 0.706863 H -1.736973 0.044580 0.351562 H -0.509552 0.109425 1.400348 Water-30water-NPT-pos-1_07391 FINAL SINGLE POINT ENERGY -76.373406569376 Magnitude (Debye) : 1.72309 O -0.940255 -0.335601 0.714180 H -1.738785 0.071856 0.372047 H -0.505558 0.145126 1.408394 Water-30water-NPT-pos-1_07392 FINAL SINGLE POINT ENERGY -76.374206202579 Magnitude (Debye) : 1.78941 O -0.934730 -0.331263 0.721144 H -1.739292 0.103017 0.392483 H -0.502123 0.186790 1.419043 Water-30water-NPT-pos-1_07393 FINAL SINGLE POINT ENERGY -76.374115286109 Magnitude (Debye) : 1.85570 O -0.928997 -0.327018 0.728079 H -1.734718 0.134909 0.413678 H -0.502500 0.228426 1.425920 Water-30water-NPT-pos-1_07394 FINAL SINGLE POINT ENERGY -76.374095381581 Magnitude (Debye) : 1.91549 O -0.923094 -0.322400 0.735220 H -1.722833 0.164776 0.435649 H -0.508403 0.264900 1.424801 Water-30water-NPT-pos-1_07395 FINAL SINGLE POINT ENERGY -76.374594519582 Magnitude (Debye) : 1.96473 O -0.917050 -0.317126 0.742665 H -1.703717 0.190846 0.457461 H -0.519398 0.293201 1.414705 Water-30water-NPT-pos-1_07396 FINAL SINGLE POINT ENERGY -76.374961246194 Magnitude (Debye) : 2.00180 O -0.910871 -0.311155 0.750370 H -1.679822 0.212617 0.477339 H -0.533019 0.313017 1.397896 Water-30water-NPT-pos-1_07397 FINAL SINGLE POINT ENERGY -76.374300550538 Magnitude (Debye) : 2.02758 O -0.904559 -0.304694 0.758160 H -1.655370 0.230753 0.492977 H -0.545183 0.326866 1.379415 Water-30water-NPT-pos-1_07398 FINAL SINGLE POINT ENERGY -76.372942372891 Magnitude (Debye) : 2.04489 O -0.898142 -0.298116 0.765779 H -1.634989 0.246467 0.502094 H -0.551118 0.339331 1.365774 Water-30water-NPT-pos-1_07399 FINAL SINGLE POINT ENERGY -76.372382164853 Magnitude (Debye) : 2.05615 O -0.891678 -0.291743 0.773006 H -1.621788 0.260442 0.503197 H -0.547137 0.354574 1.362192 Water-30water-NPT-pos-1_07400 FINAL SINGLE POINT ENERGY -76.372996344236 Magnitude (Debye) : 2.06076 O -0.885224 -0.285586 0.779806 H -1.615878 0.271948 0.496228 H -0.532572 0.373030 1.369557 Water-30water-NPT-pos-1_07401 FINAL SINGLE POINT ENERGY -76.373621962451 Magnitude (Debye) : 2.05502 O -0.878804 -0.279304 0.786333 H -1.614528 0.279009 0.482626 H -0.510053 0.390789 1.384131 Water-30water-NPT-pos-1_07402 FINAL SINGLE POINT ENERGY -76.373707163451 Magnitude (Debye) : 2.03495 O -0.872407 -0.272455 0.792795 H -1.613774 0.279519 0.464745 H -0.483869 0.402446 1.400345 Water-30water-NPT-pos-1_07403 FINAL SINGLE POINT ENERGY -76.373873037099 Magnitude (Debye) : 1.99870 O -0.865994 -0.264749 0.799322 H -1.610181 0.272389 0.445069 H -0.458111 0.404126 1.413602 Water-30water-NPT-pos-1_07404 FINAL SINGLE POINT ENERGY -76.374611464873 Magnitude (Debye) : 1.94713 O -0.859505 -0.256169 0.805933 H -1.601937 0.258112 0.425561 H -0.435592 0.394817 1.421579 Water-30water-NPT-pos-1_07405 FINAL SINGLE POINT ENERGY -76.375449522191 Magnitude (Debye) : 1.88375 O -0.852867 -0.246974 0.812541 H -1.589227 0.238762 0.407274 H -0.417345 0.376524 1.424555 Water-30water-NPT-pos-1_07406 FINAL SINGLE POINT ENERGY -76.375356914300 Magnitude (Debye) : 1.81450 O -0.846023 -0.237658 0.818972 H -1.574010 0.217539 0.390215 H -0.402411 0.353898 1.425329 Water-30water-NPT-pos-1_07407 FINAL SINGLE POINT ENERGY -76.374042369335 Magnitude (Debye) : 1.74725 O -0.838974 -0.228833 0.824987 H -1.559149 0.197944 0.373637 H -0.388179 0.333162 1.428524 Water-30water-NPT-pos-1_07408 FINAL SINGLE POINT ENERGY -76.372452894821 Magnitude (Debye) : 1.68993 O -0.831768 -0.221028 0.830368 H -1.546958 0.182787 0.356815 H -0.371900 0.319840 1.438509 Water-30water-NPT-pos-1_07409 FINAL SINGLE POINT ENERGY -76.371269660920 Magnitude (Debye) : 1.64777 O -0.824426 -0.214476 0.835045 H -1.537906 0.173527 0.339996 H -0.353133 0.316016 1.456347 Water-30water-NPT-pos-1_07410 FINAL SINGLE POINT ENERGY -76.370065333856 Magnitude (Debye) : 1.62224 O -0.816890 -0.209072 0.839140 H -1.530390 0.170303 0.324769 H -0.334761 0.319683 1.478646 Water-30water-NPT-pos-1_07411 FINAL SINGLE POINT ENERGY -76.368788609114 Magnitude (Debye) : 1.61230 O -0.809060 -0.204542 0.842857 H -1.521755 0.172504 0.313508 H -0.321272 0.326922 1.499820 Water-30water-NPT-pos-1_07412 FINAL SINGLE POINT ENERGY -76.368272047414 Magnitude (Debye) : 1.61631 O -0.800860 -0.200634 0.846353 H -1.509692 0.179417 0.308353 H -0.316310 0.334362 1.515162 Water-30water-NPT-pos-1_07413 FINAL SINGLE POINT ENERGY -76.369155789061 Magnitude (Debye) : 1.63311 O -0.792257 -0.197214 0.849684 H -1.493244 0.190645 0.310366 H -0.321395 0.340337 1.522509 Water-30water-NPT-pos-1_07414 FINAL SINGLE POINT ENERGY -76.371055188070 Magnitude (Debye) : 1.66225 O -0.783259 -0.194298 0.852815 H -1.473163 0.206265 0.319163 H -0.335653 0.345131 1.522688 Water-30water-NPT-pos-1_07415 FINAL SINGLE POINT ENERGY -76.372951724262 Magnitude (Debye) : 1.70386 O -0.773917 -0.192039 0.855617 H -1.451652 0.226762 0.333038 H -0.356137 0.350838 1.519325 Water-30water-NPT-pos-1_07416 FINAL SINGLE POINT ENERGY -76.374328574894 Magnitude (Debye) : 1.75800 O -0.764320 -0.190662 0.857901 H -1.431488 0.252655 0.349615 H -0.378792 0.360644 1.517804 Water-30water-NPT-pos-1_07417 FINAL SINGLE POINT ENERGY -76.375434330300 Magnitude (Debye) : 1.82321 O -0.754571 -0.190309 0.859502 H -1.414690 0.283815 0.366895 H -0.400215 0.376993 1.522841 Water-30water-NPT-pos-1_07418 FINAL SINGLE POINT ENERGY -76.376098901131 Magnitude (Debye) : 1.89507 O -0.744752 -0.190849 0.860407 H -1.401430 0.318754 0.384098 H -0.419256 0.399223 1.535575 Water-30water-NPT-pos-1_07419 FINAL SINGLE POINT ENERGY -76.375537169323 Magnitude (Debye) : 1.96632 O -0.734930 -0.191830 0.860791 H -1.390024 0.354476 0.401613 H -0.436826 0.423019 1.553038 Water-30water-NPT-pos-1_07420 FINAL SINGLE POINT ENERGY -76.373803623051 Magnitude (Debye) : 2.02917 O -0.725185 -0.192650 0.860908 H -1.378038 0.387197 0.420134 H -0.454244 0.442461 1.570589 Water-30water-NPT-pos-1_07421 FINAL SINGLE POINT ENERGY -76.371969995651 Magnitude (Debye) : 2.07740 O -0.715605 -0.192787 0.860980 H -1.363624 0.413515 0.439739 H -0.471978 0.452477 1.584588 Water-30water-NPT-pos-1_07422 FINAL SINGLE POINT ENERGY -76.370955005838 Magnitude (Debye) : 2.10737 O -0.706253 -0.191934 0.861148 H -1.346353 0.431405 0.459447 H -0.489389 0.450185 1.593664 Water-30water-NPT-pos-1_07423 FINAL SINGLE POINT ENERGY -76.370796584535 Magnitude (Debye) : 2.11804 O -0.697136 -0.190064 0.861458 H -1.327474 0.440749 0.477233 H -0.505003 0.435290 1.599021 Water-30water-NPT-pos-1_07424 FINAL SINGLE POINT ENERGY -76.370932477224 Magnitude (Debye) : 2.11106 O -0.688205 -0.187422 0.861843 H -1.309626 0.443340 0.490414 H -0.516929 0.410004 1.604303 Water-30water-NPT-pos-1_07425 FINAL SINGLE POINT ENERGY -76.371270754480 Magnitude (Debye) : 2.09058 O -0.679376 -0.184442 0.862132 H -1.295942 0.442177 0.496382 H -0.523401 0.378365 1.614863 Water-30water-NPT-pos-1_07426 FINAL SINGLE POINT ENERGY -76.372396879437 Magnitude (Debye) : 2.06165 O -0.670580 -0.181550 0.862113 H -1.288568 0.440028 0.493647 H -0.523464 0.344467 1.635680 Water-30water-NPT-pos-1_07427 FINAL SINGLE POINT ENERGY -76.374199575698 Magnitude (Debye) : 2.02755 O -0.661816 -0.178928 0.861679 H -1.287297 0.437963 0.482754 H -0.517604 0.310169 1.668044 Water-30water-NPT-pos-1_07428 FINAL SINGLE POINT ENERGY -76.375308519388 Magnitude (Debye) : 1.98847 O -0.653140 -0.176454 0.860941 H -1.289486 0.435087 0.466338 H -0.507793 0.274454 1.707701 Water-30water-NPT-pos-1_07429 FINAL SINGLE POINT ENERGY -76.374956614652 Magnitude (Debye) : 1.94329 O -0.644623 -0.173878 0.860155 H -1.291417 0.429658 0.448182 H -0.496751 0.235294 1.746801 Water-30water-NPT-pos-1_07430 FINAL SINGLE POINT ENERGY -76.373919687459 Magnitude (Debye) : 1.89206 O -0.636304 -0.171044 0.859567 H -1.289984 0.420463 0.431958 H -0.487031 0.191707 1.777689 Water-30water-NPT-pos-1_07431 FINAL SINGLE POINT ENERGY -76.373328958940 Magnitude (Debye) : 1.83690 O -0.628152 -0.167974 0.859308 H -1.283782 0.407611 0.420291 H -0.480498 0.144411 1.795527 Water-30water-NPT-pos-1_07432 FINAL SINGLE POINT ENERGY -76.373419570385 Magnitude (Debye) : 1.78182 O -0.620064 -0.164867 0.859357 H -1.273487 0.392693 0.414298 H -0.478134 0.095476 1.799390 Water-30water-NPT-pos-1_07433 FINAL SINGLE POINT ENERGY -76.373448832161 Magnitude (Debye) : 1.73258 O -0.611873 -0.162045 0.859528 H -1.261659 0.378492 0.413550 H -0.480023 0.047757 1.792632 Water-30water-NPT-pos-1_07434 FINAL SINGLE POINT ENERGY -76.372806488270 Magnitude (Debye) : 1.69654 O -0.603402 -0.159869 0.859462 H -1.251908 0.368245 0.416541 H -0.485504 0.004219 1.782563 Water-30water-NPT-pos-1_07435 FINAL SINGLE POINT ENERGY -76.372152142157 Magnitude (Debye) : 1.68095 O -0.594526 -0.158612 0.858701 H -1.247385 0.364474 0.421738 H -0.493664 -0.032861 1.778237 Water-30water-NPT-pos-1_07436 FINAL SINGLE POINT ENERGY -76.372489549598 Magnitude (Debye) : 1.68940 O -0.585228 -0.158350 0.856922 H -1.249149 0.367845 0.428783 H -0.504085 -0.062577 1.785534 Water-30water-NPT-pos-1_07437 FINAL SINGLE POINT ENERGY -76.373271492577 Magnitude (Debye) : 1.71956 O -0.575613 -0.158944 0.854182 H -1.255586 0.376873 0.438843 H -0.517125 -0.085295 1.802833 Water-30water-NPT-pos-1_07438 FINAL SINGLE POINT ENERGY -76.373472823967 Magnitude (Debye) : 1.76480 O -0.565889 -0.160143 0.850883 H -1.263346 0.388729 0.453750 H -0.533244 -0.101854 1.822443 Water-30water-NPT-pos-1_07439 FINAL SINGLE POINT ENERGY -76.373350606004 Magnitude (Debye) : 1.81755 O -0.556310 -0.161695 0.847508 H -1.268924 0.400473 0.474764 H -0.552208 -0.113019 1.835888 Water-30water-NPT-pos-1_07440 FINAL SINGLE POINT ENERGY -76.373752668840 Magnitude (Debye) : 1.87155 O -0.547109 -0.163401 0.844428 H -1.269857 0.409983 0.501808 H -0.572920 -0.119469 1.837686 Water-30water-NPT-pos-1_07441 FINAL SINGLE POINT ENERGY -76.374784798360 Magnitude (Debye) : 1.92234 O -0.538449 -0.165134 0.841830 H -1.265306 0.416437 0.533338 H -0.593737 -0.121949 1.826656 Water-30water-NPT-pos-1_07442 FINAL SINGLE POINT ENERGY -76.375488551665 Magnitude (Debye) : 1.96738 O -0.530389 -0.166847 0.839691 H -1.256156 0.420420 0.566573 H -0.612908 -0.121360 1.806054 Water-30water-NPT-pos-1_07443 FINAL SINGLE POINT ENERGY -76.374851223279 Magnitude (Debye) : 2.00632 O -0.522884 -0.168561 0.837789 H -1.244676 0.423701 0.597989 H -0.629007 -0.118714 1.783036 Water-30water-NPT-pos-1_07444 FINAL SINGLE POINT ENERGY -76.373220965491 Magnitude (Debye) : 2.04035 O -0.515833 -0.170337 0.835787 H -1.233628 0.428549 0.624036 H -0.641159 -0.114999 1.766621 Water-30water-NPT-pos-1_07445 FINAL SINGLE POINT ENERGY -76.372024631610 Magnitude (Debye) : 2.07014 O -0.509171 -0.172214 0.833469 H -1.224926 0.436628 0.641924 H -0.648787 -0.111085 1.763360 Water-30water-NPT-pos-1_07446 FINAL SINGLE POINT ENERGY -76.371684262827 Magnitude (Debye) : 2.09353 O -0.502977 -0.174140 0.830960 H -1.218561 0.448009 0.650170 H -0.651026 -0.107712 1.773161 Water-30water-NPT-pos-1_07447 FINAL SINGLE POINT ENERGY -76.371505062915 Magnitude (Debye) : 2.10591 O -0.497472 -0.175968 0.828700 H -1.212647 0.461035 0.648651 H -0.646642 -0.105416 1.789722 Water-30water-NPT-pos-1_07448 FINAL SINGLE POINT ENERGY -76.371356244563 Magnitude (Debye) : 2.10288 O -0.492902 -0.177520 0.827180 H -1.204538 0.473185 0.638247 H -0.634649 -0.104362 1.804919 Water-30water-NPT-pos-1_07449 FINAL SINGLE POINT ENERGY -76.371847952109 Magnitude (Debye) : 2.08221 O -0.489428 -0.178655 0.826718 H -1.192106 0.482189 0.620403 H -0.614856 -0.104289 1.812593 Water-30water-NPT-pos-1_07450 FINAL SINGLE POINT ENERGY -76.373251036122 Magnitude (Debye) : 2.04429 O -0.487063 -0.179322 0.827380 H -1.174499 0.486800 0.596760 H -0.588002 -0.104580 1.810175 Water-30water-NPT-pos-1_07451 FINAL SINGLE POINT ENERGY -76.374958296847 Magnitude (Debye) : 1.99214 O -0.485678 -0.179569 0.828973 H -1.152341 0.487116 0.568892 H -0.555584 -0.104336 1.799050 Water-30water-NPT-pos-1_07452 FINAL SINGLE POINT ENERGY -76.375927010365 Magnitude (Debye) : 1.93136 O -0.485041 -0.179549 0.831090 H -1.127482 0.484504 0.538112 H -0.519499 -0.102383 1.784271 Water-30water-NPT-pos-1_07453 FINAL SINGLE POINT ENERGY -76.375826303448 Magnitude (Debye) : 1.86954 O -0.484897 -0.179490 0.833206 H -1.102359 0.481117 0.505419 H -0.481527 -0.097303 1.773063 Water-30water-NPT-pos-1_07454 FINAL SINGLE POINT ENERGY -76.375276853245 Magnitude (Debye) : 1.81437 O -0.485047 -0.179625 0.834902 H -1.079092 0.479070 0.471717 H -0.442935 -0.087616 1.771252 Water-30water-NPT-pos-1_07455 FINAL SINGLE POINT ENERGY -76.374558722686 Magnitude (Debye) : 1.77131 O -0.485387 -0.180111 0.836096 H -1.058682 0.479547 0.438238 H -0.404655 -0.072182 1.779144 Water-30water-NPT-pos-1_07456 FINAL SINGLE POINT ENERGY -76.373299574280 Magnitude (Debye) : 1.74257 O -0.485886 -0.180981 0.837045 H -1.040742 0.482398 0.406801 H -0.367889 -0.050579 1.791129 Water-30water-NPT-pos-1_07457 FINAL SINGLE POINT ENERGY -76.371730541210 Magnitude (Debye) : 1.72811 O -0.486542 -0.182156 0.838109 H -1.023959 0.486457 0.379610 H -0.334255 -0.023153 1.799519 Water-30water-NPT-pos-1_07458 FINAL SINGLE POINT ENERGY -76.370825723169 Magnitude (Debye) : 1.72704 O -0.487361 -0.183506 0.839539 H -1.006903 0.490300 0.358693 H -0.305377 0.009215 1.798396 Water-30water-NPT-pos-1_07459 FINAL SINGLE POINT ENERGY -76.371283386581 Magnitude (Debye) : 1.73844 O -0.488343 -0.184912 0.841412 H -0.988698 0.492939 0.345295 H -0.282384 0.045425 1.785255 Water-30water-NPT-pos-1_07460 FINAL SINGLE POINT ENERGY -76.372873753759 Magnitude (Debye) : 1.76138 O -0.489482 -0.186314 0.843646 H -0.969350 0.494243 0.339440 H -0.265561 0.084494 1.761160 Water-30water-NPT-pos-1_07461 FINAL SINGLE POINT ENERGY -76.374628747143 Magnitude (Debye) : 1.79492 O -0.490776 -0.187750 0.846047 H -0.949804 0.495038 0.339759 H -0.254191 0.125919 1.730262 Water-30water-NPT-pos-1_07462 FINAL SINGLE POINT ENERGY -76.375706040865 Magnitude (Debye) : 1.83797 O -0.492231 -0.189340 0.848384 H -0.931704 0.496844 0.343681 H -0.246675 0.169836 1.698641 Water-30water-NPT-pos-1_07463 FINAL SINGLE POINT ENERGY -76.376066331090 Magnitude (Debye) : 1.88879 O -0.493855 -0.191224 0.850488 H -0.916878 0.501178 0.348090 H -0.241189 0.216551 1.672025 Water-30water-NPT-pos-1_07464 FINAL SINGLE POINT ENERGY -76.375928897486 Magnitude (Debye) : 1.94386 O -0.495640 -0.193413 0.852370 H -0.906627 0.508513 0.350363 H -0.236728 0.265359 1.652988 Water-30water-NPT-pos-1_07465 FINAL SINGLE POINT ENERGY -76.375120574386 Magnitude (Debye) : 1.99748 O -0.497558 -0.195677 0.854221 H -0.901213 0.517497 0.349237 H -0.233632 0.313595 1.639992 Water-30water-NPT-pos-1_07466 FINAL SINGLE POINT ENERGY -76.373651539386 Magnitude (Debye) : 2.04298 O -0.499583 -0.197587 0.856274 H -0.899945 0.525131 0.344868 H -0.233061 0.357120 1.629307 Water-30water-NPT-pos-1_07467 FINAL SINGLE POINT ENERGY -76.372217304545 Magnitude (Debye) : 2.07462 O -0.501705 -0.198682 0.858678 H -0.901760 0.527895 0.338167 H -0.236088 0.391782 1.617624 Water-30water-NPT-pos-1_07468 FINAL SINGLE POINT ENERGY -76.371675406257 Magnitude (Debye) : 2.08881 O -0.503934 -0.198635 0.861453 H -0.905808 0.523017 0.329981 H -0.243090 0.414790 1.603526 Water-30water-NPT-pos-1_07469 FINAL SINGLE POINT ENERGY -76.372237838302 Magnitude (Debye) : 2.08433 O -0.506287 -0.197350 0.864508 H -0.911791 0.509284 0.320565 H -0.253549 0.425501 1.587837 Water-30water-NPT-pos-1_07470 FINAL SINGLE POINT ENERGY -76.373359960692 Magnitude (Debye) : 2.06244 O -0.508784 -0.194987 0.867662 H -0.920036 0.487268 0.309419 H -0.266112 0.425739 1.573498 Water-30water-NPT-pos-1_07471 FINAL SINGLE POINT ENERGY -76.374333504913 Magnitude (Debye) : 2.02680 O -0.511450 -0.191934 0.870677 H -0.931327 0.459014 0.295478 H -0.278896 0.419598 1.565015 Water-30water-NPT-pos-1_07472 FINAL SINGLE POINT ENERGY -76.375111751782 Magnitude (Debye) : 1.98270 O -0.514300 -0.188677 0.873314 H -0.946505 0.427207 0.277718 H -0.290162 0.412180 1.566988 Water-30water-NPT-pos-1_07473 FINAL SINGLE POINT ENERGY -76.375867299499 Magnitude (Debye) : 1.93496 O -0.517322 -0.185579 0.875440 H -0.965859 0.394081 0.256066 H -0.299273 0.407137 1.581509 Water-30water-NPT-pos-1_07474 FINAL SINGLE POINT ENERGY -76.375990455194 Magnitude (Debye) : 1.88615 O -0.520474 -0.182719 0.877104 H -0.988644 0.360716 0.232128 H -0.307276 0.404726 1.606135 Water-30water-NPT-pos-1_07475 FINAL SINGLE POINT ENERGY -76.374832773071 Magnitude (Debye) : 1.83706 O -0.523705 -0.179946 0.878487 H -1.013142 0.327227 0.209042 H -0.316391 0.402490 1.634776 Water-30water-NPT-pos-1_07476 FINAL SINGLE POINT ENERGY -76.372862542221 Magnitude (Debye) : 1.78857 O -0.526989 -0.177070 0.879770 H -1.037286 0.293517 0.190512 H -0.328909 0.397594 1.660721 Water-30water-NPT-pos-1_07477 FINAL SINGLE POINT ENERGY -76.371258627650 Magnitude (Debye) : 1.74286 O -0.530316 -0.174006 0.881051 H -1.059436 0.259925 0.179613 H -0.346391 0.388503 1.679119 Water-30water-NPT-pos-1_07478 FINAL SINGLE POINT ENERGY -76.370744356993 Magnitude (Debye) : 1.70338 O -0.533678 -0.170817 0.882341 H -1.078993 0.227445 0.177913 H -0.369427 0.375475 1.688047 Water-30water-NPT-pos-1_07479 FINAL SINGLE POINT ENERGY -76.371085128949 Magnitude (Debye) : 1.67461 O -0.537041 -0.167708 0.883577 H -1.096691 0.197660 0.185062 H -0.397703 0.360467 1.688709 Water-30water-NPT-pos-1_07480 FINAL SINGLE POINT ENERGY -76.371552176097 Magnitude (Debye) : 1.66157 O -0.540338 -0.164983 0.884631 H -1.114551 0.172431 0.198878 H -0.430259 0.346755 1.685145 Water-30water-NPT-pos-1_07481 FINAL SINGLE POINT ENERGY -76.371978858206 Magnitude (Debye) : 1.66885 O -0.543465 -0.162962 0.885344 H -1.135349 0.153423 0.216099 H -0.465963 0.338067 1.683030 Water-30water-NPT-pos-1_07482 FINAL SINGLE POINT ENERGY -76.372859058293 Magnitude (Debye) : 1.69842 O -0.546321 -0.161850 0.885599 H -1.161482 0.141514 0.233850 H -0.504041 0.336952 1.686998 Water-30water-NPT-pos-1_07483 FINAL SINGLE POINT ENERGY -76.374085132775 Magnitude (Debye) : 1.74759 O -0.548894 -0.161592 0.885422 H -1.193583 0.136340 0.251157 H -0.544171 0.343116 1.697629 Water-30water-NPT-pos-1_07484 FINAL SINGLE POINT ENERGY -76.374723327436 Magnitude (Debye) : 1.80929 O -0.551329 -0.161876 0.884978 H -1.229826 0.136275 0.269267 H -0.585888 0.353353 1.711110 Water-30water-NPT-pos-1_07485 FINAL SINGLE POINT ENERGY -76.374404253511 Magnitude (Debye) : 1.87483 O -0.553925 -0.162266 0.884473 H -1.266627 0.138958 0.290435 H -0.628000 0.363285 1.721952 Water-30water-NPT-pos-1_07486 FINAL SINGLE POINT ENERGY -76.373761288260 Magnitude (Debye) : 1.93659 O -0.557035 -0.162363 0.884069 H -1.300176 0.142037 0.316264 H -0.668591 0.369204 1.725895 Water-30water-NPT-pos-1_07487 FINAL SINGLE POINT ENERGY -76.373524738696 Magnitude (Debye) : 1.98906 O -0.560961 -0.161899 0.883861 H -1.327808 0.143733 0.346712 H -0.705445 0.369030 1.721283 Water-30water-NPT-pos-1_07488 FINAL SINGLE POINT ENERGY -76.373686891096 Magnitude (Debye) : 2.02898 O -0.565878 -0.160778 0.883876 H -1.348809 0.143105 0.379909 H -0.736539 0.362578 1.709340 Water-30water-NPT-pos-1_07489 FINAL SINGLE POINT ENERGY -76.373577215001 Magnitude (Debye) : 2.05540 O -0.571793 -0.159072 0.884061 H -1.364597 0.140075 0.412537 H -0.760467 0.351520 1.694003 Water-30water-NPT-pos-1_07490 FINAL SINGLE POINT ENERGY -76.372817670265 Magnitude (Debye) : 2.06965 O -0.578554 -0.156997 0.884277 H -1.378280 0.135209 0.440617 H -0.776666 0.339008 1.681307 Water-30water-NPT-pos-1_07491 FINAL SINGLE POINT ENERGY -76.372113429671 Magnitude (Debye) : 2.07447 O -0.585933 -0.154810 0.884335 H -1.393377 0.129280 0.460674 H -0.785294 0.328607 1.677679 Water-30water-NPT-pos-1_07492 FINAL SINGLE POINT ENERGY -76.372416102109 Magnitude (Debye) : 2.07179 O -0.593779 -0.152664 0.884101 H -1.411975 0.122712 0.470967 H -0.786642 0.322508 1.686929 Water-30water-NPT-pos-1_07493 FINAL SINGLE POINT ENERGY -76.373364242919 Magnitude (Debye) : 2.06105 O -0.602127 -0.150503 0.883617 H -1.433473 0.115297 0.472127 H -0.780592 0.320184 1.707765 Water-30water-NPT-pos-1_07494 FINAL SINGLE POINT ENERGY -76.373854018748 Magnitude (Debye) : 2.03969 O -0.611157 -0.148110 0.883082 H -1.455015 0.106462 0.466688 H -0.766859 0.318998 1.734413 Water-30water-NPT-pos-1_07495 FINAL SINGLE POINT ENERGY -76.373658843782 Magnitude (Debye) : 2.00548 O -0.621049 -0.145262 0.882733 H -1.473195 0.095832 0.457945 H -0.745697 0.316082 1.759694 Water-30water-NPT-pos-1_07496 FINAL SINGLE POINT ENERGY -76.373414915226 Magnitude (Debye) : 1.95816 O -0.631857 -0.141842 0.882741 H -1.485708 0.083612 0.448892 H -0.718267 0.309754 1.777773 Water-30water-NPT-pos-1_07497 FINAL SINGLE POINT ENERGY -76.373592833534 Magnitude (Debye) : 1.89970 O -0.643472 -0.137872 0.883174 H -1.492239 0.070656 0.441585 H -0.686500 0.299916 1.785452 Water-30water-NPT-pos-1_07498 FINAL SINGLE POINT ENERGY -76.373953926690 Magnitude (Debye) : 1.83402 O -0.655631 -0.133501 0.883989 H -1.494621 0.058311 0.436915 H -0.652668 0.287867 1.782509 Water-30water-NPT-pos-1_07499 FINAL SINGLE POINT ENERGY -76.373825861852 Magnitude (Debye) : 1.76676 O -0.667979 -0.128972 0.885033 H -1.496335 0.048160 0.434721 H -0.618931 0.275942 1.771562 Water-30water-NPT-pos-1_07500 FINAL SINGLE POINT ENERGY -76.372875792260 Magnitude (Debye) : 1.70490 O -0.680163 -0.124567 0.886039 H -1.501356 0.041701 0.434289 H -0.586897 0.267054 1.757436 Water-30water-NPT-pos-1_07501 FINAL SINGLE POINT ENERGY -76.371526720935 Magnitude (Debye) : 1.65563 O -0.691940 -0.120540 0.886677 H -1.512551 0.040051 0.435221 H -0.557433 0.263968 1.745553 Water-30water-NPT-pos-1_07502 FINAL SINGLE POINT ENERGY -76.370389688784 Magnitude (Debye) : 1.62443 O -0.703241 -0.117034 0.886668 H -1.530420 0.043778 0.438188 H -0.530988 0.268285 1.739340 Water-30water-NPT-pos-1_07503 FINAL SINGLE POINT ENERGY -76.369563195398 Magnitude (Debye) : 1.61343 O -0.714128 -0.114038 0.885913 H -1.553070 0.052960 0.444941 H -0.508286 0.279713 1.738280 Water-30water-NPT-pos-1_07504 FINAL SINGLE POINT ENERGY -76.368953258051 Magnitude (Debye) : 1.62186 O -0.724699 -0.111415 0.884501 H -1.577406 0.067366 0.457556 H -0.490647 0.296344 1.738565 Water-30water-NPT-pos-1_07505 FINAL SINGLE POINT ENERGY -76.368873065881 Magnitude (Debye) : 1.64723 O -0.735030 -0.108988 0.882611 H -1.600545 0.086642 0.477539 H -0.479537 0.315680 1.735630 Water-30water-NPT-pos-1_07506 FINAL SINGLE POINT ENERGY -76.369777084980 Magnitude (Debye) : 1.68649 O -0.745163 -0.106604 0.880404 H -1.620739 0.110402 0.505326 H -0.475868 0.335559 1.726313 Water-30water-NPT-pos-1_07507 FINAL SINGLE POINT ENERGY -76.371641662458 Magnitude (Debye) : 1.73642 O -0.755120 -0.104172 0.877974 H -1.637657 0.138247 0.540274 H -0.479520 0.354597 1.709792 Water-30water-NPT-pos-1_07508 FINAL SINGLE POINT ENERGY -76.373806595717 Magnitude (Debye) : 1.79393 O -0.764928 -0.101674 0.875322 H -1.652102 0.169699 0.580940 H -0.489162 0.372343 1.687623 Water-30water-NPT-pos-1_07509 FINAL SINGLE POINT ENERGY -76.375371412183 Magnitude (Debye) : 1.85611 O -0.774659 -0.099141 0.872356 H -1.665315 0.204093 0.625495 H -0.502354 0.389267 1.663282 Water-30water-NPT-pos-1_07510 FINAL SINGLE POINT ENERGY -76.375799990593 Magnitude (Debye) : 1.92011 O -0.784445 -0.096618 0.868931 H -1.678144 0.240396 0.672059 H -0.515959 0.406438 1.641118 Water-30water-NPT-pos-1_07511 FINAL SINGLE POINT ENERGY -76.375148270133 Magnitude (Debye) : 1.98272 O -0.794474 -0.094086 0.864944 H -1.690499 0.277058 0.718861 H -0.526883 0.424655 1.624667 Water-30water-NPT-pos-1_07512 FINAL SINGLE POINT ENERGY -76.373755667821 Magnitude (Debye) : 2.03993 O -0.804930 -0.091397 0.860444 H -1.701440 0.312094 0.764212 H -0.532879 0.443355 1.615000 Water-30water-NPT-pos-1_07513 FINAL SINGLE POINT ENERGY -76.371980286305 Magnitude (Debye) : 2.08714 O -0.815929 -0.088285 0.855652 H -1.709786 0.343377 0.806460 H -0.532935 0.460220 1.610376 Water-30water-NPT-pos-1_07514 FINAL SINGLE POINT ENERGY -76.370339727050 Magnitude (Debye) : 2.12009 O -0.827489 -0.084451 0.850883 H -1.714845 0.369111 0.844073 H -0.527053 0.471973 1.607496 Water-30water-NPT-pos-1_07515 FINAL SINGLE POINT ENERGY -76.369483139803 Magnitude (Debye) : 2.13577 O -0.839534 -0.079674 0.846426 H -1.716911 0.388238 0.875790 H -0.515767 0.475660 1.603188 Water-30water-NPT-pos-1_07516 FINAL SINGLE POINT ENERGY -76.369769787767 Magnitude (Debye) : 2.13295 O -0.851912 -0.073888 0.842460 H -1.717371 0.400672 0.900838 H -0.499724 0.469572 1.595511 Water-30water-NPT-pos-1_07517 FINAL SINGLE POINT ENERGY -76.371056060158 Magnitude (Debye) : 2.11222 O -0.864425 -0.067188 0.839024 H -1.718500 0.407297 0.919103 H -0.479418 0.453560 1.584127 Water-30water-NPT-pos-1_07518 FINAL SINGLE POINT ENERGY -76.372813549234 Magnitude (Debye) : 2.07592 O -0.876871 -0.059809 0.836018 H -1.722885 0.409733 0.931144 H -0.455045 0.428910 1.570192 Water-30water-NPT-pos-1_07519 FINAL SINGLE POINT ENERGY -76.374470710302 Magnitude (Debye) : 2.02778 O -0.889088 -0.052045 0.833249 H -1.732544 0.409836 0.938071 H -0.426618 0.397846 1.555829 Water-30water-NPT-pos-1_07520 FINAL SINGLE POINT ENERGY -76.375602165711 Magnitude (Debye) : 1.97211 O -0.900991 -0.044156 0.830502 H -1.747980 0.409095 0.941331 H -0.394447 0.362732 1.543137 Water-30water-NPT-pos-1_07521 FINAL SINGLE POINT ENERGY -76.375862132353 Magnitude (Debye) : 1.91274 O -0.912549 -0.036292 0.827638 H -1.767739 0.408246 0.942466 H -0.359863 0.325232 1.533025 Water-30water-NPT-pos-1_07522 FINAL SINGLE POINT ENERGY -76.375064945680 Magnitude (Debye) : 1.85263 O -0.923727 -0.028493 0.824628 H -1.788879 0.407356 0.942953 H -0.325695 0.286034 1.524689 Water-30water-NPT-pos-1_07523 FINAL SINGLE POINT ENERGY -76.373472626153 Magnitude (Debye) : 1.79436 O -0.934447 -0.020752 0.821518 H -1.808120 0.406238 0.944153 H -0.295855 0.245325 1.516219 Water-30water-NPT-pos-1_07524 FINAL SINGLE POINT ENERGY -76.371779988205 Magnitude (Debye) : 1.74079 O -0.944591 -0.013093 0.818353 H -1.822979 0.404864 0.947305 H -0.274151 0.203441 1.505840 Water-30water-NPT-pos-1_07525 FINAL SINGLE POINT ENERGY -76.370654521432 Magnitude (Debye) : 1.69527 O -0.954040 -0.005600 0.815108 H -1.832404 0.403561 0.953519 H -0.263062 0.161201 1.492924 Water-30water-NPT-pos-1_07526 FINAL SINGLE POINT ENERGY -76.370279031705 Magnitude (Debye) : 1.66156 O -0.962714 0.001591 0.811664 H -1.836822 0.402969 0.963752 H -0.262976 0.119796 1.478436 Water-30water-NPT-pos-1_07527 FINAL SINGLE POINT ENERGY -76.370409251096 Magnitude (Debye) : 1.64355 O -0.970608 0.008332 0.807809 H -1.837722 0.403860 0.978762 H -0.272017 0.080462 1.464900 Water-30water-NPT-pos-1_07528 FINAL SINGLE POINT ENERGY -76.370815908055 Magnitude (Debye) : 1.64462 O -0.977807 0.014508 0.803285 H -1.836929 0.406851 0.999037 H -0.286587 0.044089 1.455860 Water-30water-NPT-pos-1_07529 FINAL SINGLE POINT ENERGY -76.371576774805 Magnitude (Debye) : 1.66640 O -0.984442 0.020085 0.797874 H -1.835736 0.412100 1.024672 H -0.302869 0.010938 1.454636 Water-30water-NPT-pos-1_07530 FINAL SINGLE POINT ENERGY -76.372708320669 Magnitude (Debye) : 1.70751 O -0.990606 0.025113 0.791517 H -1.834291 0.419113 1.055198 H -0.318809 -0.019267 1.462603 Water-30water-NPT-pos-1_07531 FINAL SINGLE POINT ENERGY -76.373797911854 Magnitude (Debye) : 1.76342 O -0.996297 0.029691 0.784392 H -1.831561 0.426792 1.089453 H -0.335118 -0.046924 1.478129 Water-30water-NPT-pos-1_07532 FINAL SINGLE POINT ENERGY -76.374422013515 Magnitude (Debye) : 1.82748 O -1.001447 0.033918 0.776867 H -1.825925 0.433753 1.125553 H -0.354287 -0.072194 1.497213 Water-30water-NPT-pos-1_07533 FINAL SINGLE POINT ENERGY -76.374597334205 Magnitude (Debye) : 1.89276 O -1.005986 0.037863 0.769383 H -1.816014 0.438771 1.161090 H -0.378604 -0.094980 1.515222 Water-30water-NPT-pos-1_07534 FINAL SINGLE POINT ENERGY -76.374591155640 Magnitude (Debye) : 1.95335 O -1.009891 0.041556 0.762323 H -1.801433 0.441151 1.193566 H -0.408721 -0.115186 1.528504 Water-30water-NPT-pos-1_07535 FINAL SINGLE POINT ENERGY -76.374439675450 Magnitude (Debye) : 2.00498 O -1.013185 0.044993 0.755931 H -1.783116 0.440955 1.220852 H -0.443192 -0.132999 1.535290 Water-30water-NPT-pos-1_07536 FINAL SINGLE POINT ENERGY -76.373885490964 Magnitude (Debye) : 2.04528 O -1.015928 0.048153 0.750272 H -1.763326 0.439052 1.241570 H -0.478744 -0.149126 1.535981 Water-30water-NPT-pos-1_07537 FINAL SINGLE POINT ENERGY -76.372813288769 Magnitude (Debye) : 2.07376 O -1.018189 0.051011 0.745236 H -1.745281 0.436992 1.255255 H -0.511054 -0.164844 1.532852 Water-30water-NPT-pos-1_07538 FINAL SINGLE POINT ENERGY -76.371685042808 Magnitude (Debye) : 2.09118 O -1.020023 0.053554 0.740620 H -1.732372 0.436625 1.262205 H -0.535920 -0.181745 1.528973 Water-30water-NPT-pos-1_07539 FINAL SINGLE POINT ENERGY -76.371262822339 Magnitude (Debye) : 2.09835 O -1.021450 0.055778 0.736271 H -1.727075 0.439499 1.262979 H -0.550684 -0.201086 1.526419 Water-30water-NPT-pos-1_07540 FINAL SINGLE POINT ENERGY -76.371748015711 Magnitude (Debye) : 2.09499 O -1.022452 0.057675 0.732210 H -1.730001 0.446241 1.257809 H -0.555177 -0.223067 1.524804 Water-30water-NPT-pos-1_07541 FINAL SINGLE POINT ENERGY -76.372682617244 Magnitude (Debye) : 2.07965 O -1.023003 0.059228 0.728635 H -1.739671 0.456315 1.246385 H -0.551507 -0.246580 1.521468 Water-30water-NPT-pos-1_07542 FINAL SINGLE POINT ENERGY -76.373621730557 Magnitude (Debye) : 2.05086 O -1.023096 0.060416 0.725792 H -1.753211 0.468304 1.228208 H -0.542887 -0.269648 1.513179 Water-30water-NPT-pos-1_07543 FINAL SINGLE POINT ENERGY -76.374485792494 Magnitude (Debye) : 2.00839 O -1.022750 0.061221 0.723824 H -1.767462 0.480504 1.203185 H -0.532364 -0.290171 1.497910 Water-30water-NPT-pos-1_07544 FINAL SINGLE POINT ENERGY -76.375235030567 Magnitude (Debye) : 1.95384 O -1.022004 0.061640 0.722686 H -1.779924 0.491467 1.172063 H -0.521965 -0.306608 1.475802 Water-30water-NPT-pos-1_07545 FINAL SINGLE POINT ENERGY -76.375595360925 Magnitude (Debye) : 1.89079 O -1.020909 0.061696 0.722129 H -1.789280 0.500340 1.136491 H -0.512300 -0.318417 1.449307 Water-30water-NPT-pos-1_07546 FINAL SINGLE POINT ENERGY -76.375236597767 Magnitude (Debye) : 1.82447 O -1.019524 0.061434 0.721749 H -1.795496 0.506965 1.098794 H -0.502591 -0.326160 1.422642 Water-30water-NPT-pos-1_07547 FINAL SINGLE POINT ENERGY -76.374200324196 Magnitude (Debye) : 1.76102 O -1.017894 0.060914 0.721088 H -1.799546 0.511766 1.061575 H -0.491302 -0.331104 1.400533 Water-30water-NPT-pos-1_07548 FINAL SINGLE POINT ENERGY -76.372921390961 Magnitude (Debye) : 1.70646 O -1.016012 0.060161 0.719776 H -1.802840 0.515450 1.027256 H -0.477390 -0.334270 1.386444 Water-30water-NPT-pos-1_07549 FINAL SINGLE POINT ENERGY -76.371724114075 Magnitude (Debye) : 1.66537 O -1.013790 0.059137 0.717646 H -1.806484 0.518600 0.997690 H -0.461541 -0.335459 1.381196 Water-30water-NPT-pos-1_07550 FINAL SINGLE POINT ENERGY -76.370683696883 Magnitude (Debye) : 1.64016 O -1.011090 0.057748 0.714735 H -1.810670 0.521330 0.973957 H -0.446245 -0.333160 1.383091 Water-30water-NPT-pos-1_07551 FINAL SINGLE POINT ENERGY -76.369974809691 Magnitude (Debye) : 1.63129 O -1.007802 0.055906 0.711195 H -1.814555 0.523214 0.956405 H -0.434614 -0.325388 1.389372 Water-30water-NPT-pos-1_07552 FINAL SINGLE POINT ENERGY -76.369904978154 Magnitude (Debye) : 1.63815 O -1.003907 0.053568 0.707186 H -1.816681 0.523537 0.944848 H -0.428959 -0.310649 1.397752 Water-30water-NPT-pos-1_07553 FINAL SINGLE POINT ENERGY -76.370632494593 Magnitude (Debye) : 1.65969 O -0.999475 0.050750 0.702809 H -1.815666 0.521684 0.938762 H -0.429967 -0.288452 1.407260 Water-30water-NPT-pos-1_07554 FINAL SINGLE POINT ENERGY -76.371966987332 Magnitude (Debye) : 1.69460 O -0.994636 0.047503 0.698087 H -1.810782 0.517443 0.937418 H -0.436603 -0.259344 1.418398 Water-30water-NPT-pos-1_07555 FINAL SINGLE POINT ENERGY -76.373524716493 Magnitude (Debye) : 1.74116 O -0.989532 0.043883 0.692992 H -1.802244 0.511135 0.939965 H -0.446633 -0.224560 1.432679 Water-30water-NPT-pos-1_07556 FINAL SINGLE POINT ENERGY -76.374929407534 Magnitude (Debye) : 1.79699 O -0.984255 0.039926 0.687508 H -1.791215 0.503558 0.945468 H -0.457622 -0.185453 1.451528 Water-30water-NPT-pos-1_07557 FINAL SINGLE POINT ENERGY -76.375835115685 Magnitude (Debye) : 1.85882 O -0.978800 0.035625 0.681723 H -1.779505 0.495761 0.952896 H -0.468032 -0.143015 1.474836 Water-30water-NPT-pos-1_07558 FINAL SINGLE POINT ENERGY -76.375926015818 Magnitude (Debye) : 1.92227 O -0.973081 0.030963 0.675885 H -1.769002 0.488676 0.961030 H -0.477659 -0.097908 1.500152 Water-30water-NPT-pos-1_07559 FINAL SINGLE POINT ENERGY -76.375139824577 Magnitude (Debye) : 1.98221 O -0.967003 0.025957 0.670368 H -1.761025 0.482730 0.968335 H -0.487069 -0.050871 1.523331 Water-30water-NPT-pos-1_07560 FINAL SINGLE POINT ENERGY -76.373833908464 Magnitude (Debye) : 2.03359 O -0.960545 0.020692 0.665573 H -1.755966 0.477654 0.972934 H -0.496659 -0.003013 1.540139 Water-30water-NPT-pos-1_07561 FINAL SINGLE POINT ENERGY -76.372558802063 Magnitude (Debye) : 2.07240 O -0.953784 0.015302 0.661827 H -1.753453 0.472632 0.972787 H -0.506047 0.044252 1.547728 Water-30water-NPT-pos-1_07562 FINAL SINGLE POINT ENERGY -76.371759325797 Magnitude (Debye) : 2.09606 O -0.946862 0.009930 0.659310 H -1.752860 0.466654 0.966045 H -0.513965 0.089510 1.545394 Water-30water-NPT-pos-1_07563 FINAL SINGLE POINT ENERGY -76.371582636153 Magnitude (Debye) : 2.10362 O -0.939945 0.004684 0.658033 H -1.753786 0.458858 0.951415 H -0.518491 0.131726 1.534631 Water-30water-NPT-pos-1_07564 FINAL SINGLE POINT ENERGY -76.371980534850 Magnitude (Debye) : 2.09569 O -0.933185 -0.000391 0.657842 H -1.756259 0.448729 0.928379 H -0.517482 0.170520 1.518629 Water-30water-NPT-pos-1_07565 FINAL SINGLE POINT ENERGY -76.372859132885 Magnitude (Debye) : 2.07410 O -0.926686 -0.005312 0.658490 H -1.760632 0.436143 0.897230 H -0.509182 0.206171 1.501230 Water-30water-NPT-pos-1_07566 FINAL SINGLE POINT ENERGY -76.374043654064 Magnitude (Debye) : 2.04132 O -0.920485 -0.010132 0.659735 H -1.767243 0.421255 0.858937 H -0.493007 0.239332 1.485378 Water-30water-NPT-pos-1_07567 FINAL SINGLE POINT ENERGY -76.375106361532 Magnitude (Debye) : 1.99969 O -0.914537 -0.014890 0.661437 H -1.775985 0.404328 0.814942 H -0.470156 0.270473 1.471834 Water-30water-NPT-pos-1_07568 FINAL SINGLE POINT ENERGY -76.375535338358 Magnitude (Debye) : 1.95115 O -0.908744 -0.019587 0.663577 H -1.785958 0.385592 0.766938 H -0.443577 0.299479 1.459161 Water-30water-NPT-pos-1_07569 FINAL SINGLE POINT ENERGY -76.375140350394 Magnitude (Debye) : 1.89762 O -0.903007 -0.024195 0.666182 H -1.795429 0.365240 0.716744 H -0.417147 0.325791 1.444979 Water-30water-NPT-pos-1_07570 FINAL SINGLE POINT ENERGY -76.374216994967 Magnitude (Debye) : 1.84172 O -0.897270 -0.028691 0.669243 H -1.802196 0.343548 0.666275 H -0.394519 0.348921 1.427458 Water-30water-NPT-pos-1_07571 FINAL SINGLE POINT ENERGY -76.373225062749 Magnitude (Debye) : 1.78705 O -0.891532 -0.033109 0.672664 H -1.804201 0.321018 0.617418 H -0.378221 0.368937 1.406227 Water-30water-NPT-pos-1_07572 FINAL SINGLE POINT ENERGY -76.372446190983 Magnitude (Debye) : 1.73804 O -0.885842 -0.037556 0.676259 H -1.800130 0.298446 0.571826 H -0.369185 0.386773 1.382594 Water-30water-NPT-pos-1_07573 FINAL SINGLE POINT ENERGY -76.371929755257 Magnitude (Debye) : 1.69947 O -0.880264 -0.042222 0.679783 H -1.789833 0.276942 0.530720 H -0.366772 0.404257 1.359228 Water-30water-NPT-pos-1_07574 FINAL SINGLE POINT ENERGY -76.371679836910 Magnitude (Debye) : 1.67576 O -0.874835 -0.047340 0.682992 H -1.774494 0.257816 0.494701 H -0.369331 0.423760 1.339350 Water-30water-NPT-pos-1_07575 FINAL SINGLE POINT ENERGY -76.371790947967 Magnitude (Debye) : 1.67009 O -0.869514 -0.053124 0.685731 H -1.756471 0.242404 0.463659 H -0.375297 0.447346 1.325461 Water-30water-NPT-pos-1_07576 FINAL SINGLE POINT ENERGY -76.372274553634 Magnitude (Debye) : 1.68358 O -0.864144 -0.059683 0.688003 H -1.738692 0.231830 0.436904 H -0.384325 0.475644 1.318101 Water-30water-NPT-pos-1_07577 FINAL SINGLE POINT ENERGY -76.372933737449 Magnitude (Debye) : 1.71454 O -0.858520 -0.066961 0.689961 H -1.723588 0.226699 0.413546 H -0.397544 0.507277 1.315644 Water-30water-NPT-pos-1_07578 FINAL SINGLE POINT ENERGY -76.373551077531 Magnitude (Debye) : 1.75882 O -0.852503 -0.074752 0.691817 H -1.711966 0.226773 0.392980 H -0.416684 0.539364 1.315314 Water-30water-NPT-pos-1_07579 FINAL SINGLE POINT ENERGY -76.374064163882 Magnitude (Debye) : 1.81105 O -0.846116 -0.082767 0.693736 H -1.702682 0.230858 0.375152 H -0.442892 0.568645 1.314551 Water-30water-NPT-pos-1_07580 FINAL SINGLE POINT ENERGY -76.374499061502 Magnitude (Debye) : 1.86591 O -0.839532 -0.090713 0.695794 H -1.693407 0.237044 0.360401 H -0.476068 0.592458 1.311892 Water-30water-NPT-pos-1_07581 FINAL SINGLE POINT ENERGY -76.374871681381 Magnitude (Debye) : 1.91873 O -0.832996 -0.098362 0.697988 H -1.681902 0.243157 0.349007 H -0.514801 0.609294 1.307271 Water-30water-NPT-pos-1_07582 FINAL SINGLE POINT ENERGY -76.375064946348 Magnitude (Debye) : 1.96578 O -0.826735 -0.105594 0.700264 H -1.667039 0.247212 0.340725 H -0.556694 0.618998 1.301940 Water-30water-NPT-pos-1_07583 FINAL SINGLE POINT ENERGY -76.374886463064 Magnitude (Debye) : 2.00454 O -0.820902 -0.112398 0.702551 H -1.649276 0.247734 0.334517 H -0.598886 0.622663 1.298165 Water-30water-NPT-pos-1_07584 FINAL SINGLE POINT ENERGY -76.374302395479 Magnitude (Debye) : 2.03373 O -0.815541 -0.118847 0.704793 H -1.630575 0.243930 0.328560 H -0.638668 0.622088 1.298644 Water-30water-NPT-pos-1_07585 FINAL SINGLE POINT ENERGY -76.373608301980 Magnitude (Debye) : 2.05297 O -0.810597 -0.125028 0.706981 H -1.613789 0.235632 0.320581 H -0.674045 0.618798 1.305646 Water-30water-NPT-pos-1_07586 FINAL SINGLE POINT ENERGY -76.373232874583 Magnitude (Debye) : 2.06204 O -0.805976 -0.130961 0.709172 H -1.601536 0.222990 0.308522 H -0.704005 0.613082 1.320157 Water-30water-NPT-pos-1_07587 FINAL SINGLE POINT ENERGY -76.373344118690 Magnitude (Debye) : 2.06023 O -0.801629 -0.136563 0.711461 H -1.594888 0.206038 0.291356 H -0.728428 0.603789 1.341518 Water-30water-NPT-pos-1_07588 FINAL SINGLE POINT ENERGY -76.373756835862 Magnitude (Debye) : 2.04648 O -0.797612 -0.141684 0.713925 H -1.592707 0.184462 0.269613 H -0.747799 0.589015 1.367762 Water-30water-NPT-pos-1_07589 FINAL SINGLE POINT ENERGY -76.374223673848 Magnitude (Debye) : 2.01996 O -0.794065 -0.146192 0.716589 H -1.592174 0.157824 0.245227 H -0.762930 0.567158 1.396363 Water-30water-NPT-pos-1_07590 FINAL SINGLE POINT ENERGY -76.374656215620 Magnitude (Debye) : 1.98095 O -0.791134 -0.150052 0.719417 H -1.590078 0.126022 0.220826 H -0.774793 0.537695 1.425012 Water-30water-NPT-pos-1_07591 FINAL SINGLE POINT ENERGY -76.375037051876 Magnitude (Debye) : 1.93123 O -0.788897 -0.153365 0.722331 H -1.584078 0.089619 0.198880 H -0.784463 0.501478 1.452213 Water-30water-NPT-pos-1_07592 FINAL SINGLE POINT ENERGY -76.375219597315 Magnitude (Debye) : 1.87428 O -0.787313 -0.156349 0.725228 H -1.573483 0.049881 0.181046 H -0.793112 0.460574 1.477595 Water-30water-NPT-pos-1_07593 FINAL SINGLE POINT ENERGY -76.374965076120 Magnitude (Debye) : 1.81514 O -0.786218 -0.159283 0.728015 H -1.559493 0.008557 0.167811 H -0.801992 0.417702 1.501846 Water-30water-NPT-pos-1_07594 FINAL SINGLE POINT ENERGY -76.374203416200 Magnitude (Debye) : 1.75994 O -0.785348 -0.162431 0.730643 H -1.544904 -0.032537 0.158488 H -0.812380 0.375424 1.526125 Water-30water-NPT-pos-1_07595 FINAL SINGLE POINT ENERGY -76.373148231357 Magnitude (Debye) : 1.71501 O -0.784407 -0.165964 0.733135 H -1.533226 -0.071935 0.151710 H -0.825477 0.335366 1.551131 Water-30water-NPT-pos-1_07596 FINAL SINGLE POINT ENERGY -76.372175609015 Magnitude (Debye) : 1.68544 O -0.783161 -0.169933 0.735577 H -1.527309 -0.108803 0.146402 H -0.842249 0.297904 1.576337 Water-30water-NPT-pos-1_07597 FINAL SINGLE POINT ENERGY -76.371530688039 Magnitude (Debye) : 1.67389 O -0.781528 -0.174293 0.738058 H -1.528068 -0.142950 0.142724 H -0.863300 0.262465 1.599992 Water-30water-NPT-pos-1_07598 FINAL SINGLE POINT ENERGY -76.371292006044 Magnitude (Debye) : 1.68030 O -0.779590 -0.178968 0.740612 H -1.534217 -0.174538 0.142215 H -0.888781 0.228194 1.619829 Water-30water-NPT-pos-1_07599 FINAL SINGLE POINT ENERGY -76.371566913841 Magnitude (Debye) : 1.70261 O -0.777534 -0.183895 0.743217 H -1.543168 -0.203780 0.146966 H -0.918405 0.194466 1.633941 Water-30water-NPT-pos-1_07600 FINAL SINGLE POINT ENERGY -76.372450315320 Magnitude (Debye) : 1.73762 O -0.775558 -0.189051 0.745816 H -1.552308 -0.230815 0.158497 H -0.951539 0.161083 1.641429 Water-30water-NPT-pos-1_07601 FINAL SINGLE POINT ENERGY -76.373788658763 Magnitude (Debye) : 1.78168 O -0.773809 -0.194436 0.748358 H -1.559967 -0.255799 0.176974 H -0.987311 0.128263 1.642690 Water-30water-NPT-pos-1_07602 FINAL SINGLE POINT ENERGY -76.375120273369 Magnitude (Debye) : 1.83130 O -0.772344 -0.200056 0.750818 H -1.565862 -0.279061 0.200956 H -1.024703 0.096519 1.639307 Water-30water-NPT-pos-1_07603 FINAL SINGLE POINT ENERGY -76.375922883495 Magnitude (Debye) : 1.88340 O -0.771143 -0.205904 0.753210 H -1.571028 -0.301201 0.227648 H -1.062595 0.066451 1.633582 Water-30water-NPT-pos-1_07604 FINAL SINGLE POINT ENERGY -76.375969523898 Magnitude (Debye) : 1.93522 O -0.770154 -0.211953 0.755598 H -1.577183 -0.323083 0.253617 H -1.099693 0.038543 1.627788 Water-30water-NPT-pos-1_07605 FINAL SINGLE POINT ENERGY -76.375389889775 Magnitude (Debye) : 1.98392 O -0.769380 -0.218154 0.758073 H -1.585551 -0.345629 0.275791 H -1.134439 0.013044 1.623425 Water-30water-NPT-pos-1_07606 FINAL SINGLE POINT ENERGY -76.374476057435 Magnitude (Debye) : 2.02607 O -0.768947 -0.224471 0.760726 H -1.595734 -0.369479 0.292285 H -1.165045 -0.010021 1.620902 Water-30water-NPT-pos-1_07607 FINAL SINGLE POINT ENERGY -76.373508134638 Magnitude (Debye) : 2.05788 O -0.769111 -0.230895 0.763610 H -1.605475 -0.394750 0.302602 H -1.189704 -0.030717 1.619798 Water-30water-NPT-pos-1_07608 FINAL SINGLE POINT ENERGY -76.372806565885 Magnitude (Debye) : 2.07588 O -0.770159 -0.237451 0.766730 H -1.611590 -0.421066 0.307193 H -1.206960 -0.049048 1.619457 Water-30water-NPT-pos-1_07609 FINAL SINGLE POINT ENERGY -76.372699374490 Magnitude (Debye) : 2.07786 O -0.772305 -0.244190 0.770041 H -1.611325 -0.447790 0.306827 H -1.216100 -0.064889 1.619576 Water-30water-NPT-pos-1_07610 FINAL SINGLE POINT ENERGY -76.373273043623 Magnitude (Debye) : 2.06329 O -0.775598 -0.251158 0.773461 H -1.603387 -0.474349 0.302138 H -1.217384 -0.078018 1.620536 Water-30water-NPT-pos-1_07611 FINAL SINGLE POINT ENERGY -76.374285325020 Magnitude (Debye) : 2.03347 O -0.779908 -0.258381 0.776890 H -1.588340 -0.500495 0.293416 H -1.212026 -0.088226 1.623350 Water-30water-NPT-pos-1_07612 FINAL SINGLE POINT ENERGY -76.375305036869 Magnitude (Debye) : 1.99137 O -0.784962 -0.265844 0.780241 H -1.568387 -0.526414 0.280622 H -1.201887 -0.095447 1.629218 Water-30water-NPT-pos-1_07613 FINAL SINGLE POINT ENERGY -76.375970294543 Magnitude (Debye) : 1.94094 O -0.790425 -0.273497 0.783475 H -1.546574 -0.552634 0.263662 H -1.188974 -0.099894 1.638780 Water-30water-NPT-pos-1_07614 FINAL SINGLE POINT ENERGY -76.376055772059 Magnitude (Debye) : 1.88624 O -0.796015 -0.281267 0.786604 H -1.525580 -0.579663 0.242942 H -1.175005 -0.102137 1.651440 Water-30water-NPT-pos-1_07615 FINAL SINGLE POINT ENERGY -76.375447232168 Magnitude (Debye) : 1.83067 O -0.801572 -0.289094 0.789663 H -1.506679 -0.607531 0.219950 H -1.161269 -0.103056 1.665261 Water-30water-NPT-pos-1_07616 FINAL SINGLE POINT ENERGY -76.374196967422 Magnitude (Debye) : 1.77694 O -0.807061 -0.296950 0.792652 H -1.489604 -0.635576 0.197353 H -1.148808 -0.103655 1.677600 Water-30water-NPT-pos-1_07617 FINAL SINGLE POINT ENERGY -76.372660688284 Magnitude (Debye) : 1.72760 O -0.812502 -0.304844 0.795518 H -1.473350 -0.662682 0.178354 H -1.138655 -0.104817 1.686123 Water-30water-NPT-pos-1_07618 FINAL SINGLE POINT ENERGY -76.371346662876 Magnitude (Debye) : 1.68535 O -0.817885 -0.312799 0.798158 H -1.457183 -0.687796 0.165704 H -1.131947 -0.107138 1.689638 Water-30water-NPT-pos-1_07619 FINAL SINGLE POINT ENERGY -76.370588263176 Magnitude (Debye) : 1.65314 O -0.823126 -0.320819 0.800452 H -1.441283 -0.710442 0.160886 H -1.129903 -0.110851 1.688453 Water-30water-NPT-pos-1_07620 FINAL SINGLE POINT ENERGY -76.370384118055 Magnitude (Debye) : 1.63406 O -0.828057 -0.328871 0.802301 H -1.426936 -0.731016 0.163732 H -1.133695 -0.115874 1.684179 Water-30water-NPT-pos-1_07621 FINAL SINGLE POINT ENERGY -76.370595527827 Magnitude (Debye) : 1.63105 O -0.832458 -0.336874 0.803676 H -1.416311 -0.750821 0.172510 H -1.144226 -0.121969 1.679011 Water-30water-NPT-pos-1_07622 FINAL SINGLE POINT ENERGY -76.371179809537 Magnitude (Debye) : 1.64596 O -0.836121 -0.344707 0.804639 H -1.411796 -0.771714 0.184610 H -1.161863 -0.128964 1.674671 Water-30water-NPT-pos-1_07623 FINAL SINGLE POINT ENERGY -76.372151866262 Magnitude (Debye) : 1.67848 O -0.838943 -0.352251 0.805320 H -1.414939 -0.795288 0.197795 H -1.186216 -0.136944 1.671511 Water-30water-NPT-pos-1_07624 FINAL SINGLE POINT ENERGY -76.373320038451 Magnitude (Debye) : 1.72554 O -0.841000 -0.359450 0.805853 H -1.425403 -0.821923 0.211401 H -1.216105 -0.146245 1.668352 Water-30water-NPT-pos-1_07625 FINAL SINGLE POINT ENERGY -76.374284738367 Magnitude (Debye) : 1.78203 O -0.842552 -0.366347 0.806321 H -1.440749 -0.850419 0.226475 H -1.249746 -0.157244 1.663150 Water-30water-NPT-pos-1_07626 FINAL SINGLE POINT ENERGY -76.374871453803 Magnitude (Debye) : 1.84207 O -0.843958 -0.373060 0.806757 H -1.457303 -0.878586 0.244706 H -1.285067 -0.170080 1.654024 Water-30water-NPT-pos-1_07627 FINAL SINGLE POINT ENERGY -76.375180406734 Magnitude (Debye) : 1.90020 O -0.845567 -0.379727 0.807173 H -1.471467 -0.904306 0.267126 H -1.320056 -0.184463 1.640100 Water-30water-NPT-pos-1_07628 FINAL SINGLE POINT ENERGY -76.375310645343 Magnitude (Debye) : 1.95216 O -0.847619 -0.386453 0.807574 H -1.480749 -0.926444 0.293342 H -1.353058 -0.199628 1.621904 Water-30water-NPT-pos-1_07629 FINAL SINGLE POINT ENERGY -76.375116362432 Magnitude (Debye) : 1.99520 O -0.850197 -0.393274 0.807978 H -1.484311 -0.945352 0.321416 H -1.382963 -0.214385 1.601303 Water-30water-NPT-pos-1_07630 FINAL SINGLE POINT ENERGY -76.374438612331 Magnitude (Debye) : 2.02815 O -0.853232 -0.400142 0.808418 H -1.482973 -0.962900 0.348221 H -1.409261 -0.227288 1.581044 Water-30water-NPT-pos-1_07631 FINAL SINGLE POINT ENERGY -76.373498823321 Magnitude (Debye) : 2.05106 O -0.856558 -0.406952 0.808951 H -1.478626 -0.981937 0.370234 H -1.431862 -0.236902 1.563960 Water-30water-NPT-pos-1_07632 FINAL SINGLE POINT ENERGY -76.372891580350 Magnitude (Debye) : 2.06427 O -0.860025 -0.413591 0.809643 H -1.473008 -1.005077 0.384693 H -1.450720 -0.242105 1.552053 Water-30water-NPT-pos-1_07633 FINAL SINGLE POINT ENERGY -76.372960794926 Magnitude (Debye) : 2.06739 O -0.863608 -0.420022 0.810546 H -1.466396 -1.033235 0.390670 H -1.465512 -0.242351 1.545857 Water-30water-NPT-pos-1_07634 FINAL SINGLE POINT ENERGY -76.373473280833 Magnitude (Debye) : 2.05911 O -0.867429 -0.426315 0.811680 H -1.457271 -1.064952 0.389347 H -1.475613 -0.237768 1.544429 Water-30water-NPT-pos-1_07635 FINAL SINGLE POINT ENERGY -76.374071250949 Magnitude (Debye) : 2.03795 O -0.871671 -0.432609 0.813037 H -1.443331 -1.097116 0.383285 H -1.480394 -0.229080 1.545934 Water-30water-NPT-pos-1_07636 FINAL SINGLE POINT ENERGY -76.374669665408 Magnitude (Debye) : 2.00331 O -0.876451 -0.439031 0.814594 H -1.422898 -1.126419 0.375335 H -1.479638 -0.217394 1.548443 Water-30water-NPT-pos-1_07637 FINAL SINGLE POINT ENERGY -76.375266017167 Magnitude (Debye) : 1.95619 O -0.881740 -0.445637 0.816318 H -1.395784 -1.150613 0.367781 H -1.473820 -0.203961 1.550563 Water-30water-NPT-pos-1_07638 FINAL SINGLE POINT ENERGY -76.375658478232 Magnitude (Debye) : 1.89938 O -0.887346 -0.452377 0.818165 H -1.363465 -1.169199 0.361894 H -1.464189 -0.189962 1.551758 Water-30water-NPT-pos-1_07639 FINAL SINGLE POINT ENERGY -76.375505183489 Magnitude (Debye) : 1.83733 O -0.892949 -0.459102 0.820097 H -1.328722 -1.183571 0.357825 H -1.452601 -0.176368 1.552313 Water-30water-NPT-pos-1_07640 FINAL SINGLE POINT ENERGY -76.374664345157 Magnitude (Debye) : 1.77569 O -0.898181 -0.465588 0.822094 H -1.294907 -1.196543 0.354854 H -1.441156 -0.163904 1.553021 Water-30water-NPT-pos-1_07641 FINAL SINGLE POINT ENERGY -76.373394512514 Magnitude (Debye) : 1.72036 O -0.902723 -0.471618 0.824154 H -1.264978 -1.211154 0.352089 H -1.431738 -0.153143 1.554673 Water-30water-NPT-pos-1_07642 FINAL SINGLE POINT ENERGY -76.372089877771 Magnitude (Debye) : 1.67624 O -0.906380 -0.477069 0.826270 H -1.240687 -1.229044 0.349416 H -1.425635 -0.144675 1.557575 Water-30water-NPT-pos-1_07643 FINAL SINGLE POINT ENERGY -76.370935752043 Magnitude (Debye) : 1.64626 O -0.909107 -0.481964 0.828414 H -1.222386 -1.249467 0.348025 H -1.423399 -0.139212 1.561321 Water-30water-NPT-pos-1_07644 FINAL SINGLE POINT ENERGY -76.370052441095 Magnitude (Debye) : 1.63138 O -0.910959 -0.486444 0.830548 H -1.209550 -1.269809 0.349976 H -1.424938 -0.137540 1.564947 Water-30water-NPT-pos-1_07645 FINAL SINGLE POINT ENERGY -76.369703508263 Magnitude (Debye) : 1.63111 O -0.912024 -0.490674 0.832654 H -1.201478 -1.287095 0.357192 H -1.429775 -0.140341 1.567326 Water-30water-NPT-pos-1_07646 FINAL SINGLE POINT ENERGY -76.370131999799 Magnitude (Debye) : 1.64435 O -0.912373 -0.494767 0.834745 H -1.197738 -1.299399 0.370621 H -1.437320 -0.147972 1.567600 Water-30water-NPT-pos-1_07647 FINAL SINGLE POINT ENERGY -76.371267126464 Magnitude (Debye) : 1.66992 O -0.912031 -0.498740 0.836864 H -1.198310 -1.306606 0.389899 H -1.447096 -0.160301 1.565463 Water-30water-NPT-pos-1_07648 FINAL SINGLE POINT ENERGY -76.372728480735 Magnitude (Debye) : 1.70666 O -0.910978 -0.502519 0.839070 H -1.203516 -1.310471 0.413467 H -1.458832 -0.176656 1.561252 Water-30water-NPT-pos-1_07649 FINAL SINGLE POINT ENERGY -76.374125944147 Magnitude (Debye) : 1.75316 O -0.909178 -0.505981 0.841425 H -1.213780 -1.313954 0.439080 H -1.472415 -0.195871 1.555820 Water-30water-NPT-pos-1_07650 FINAL SINGLE POINT ENERGY -76.375250061065 Magnitude (Debye) : 1.80725 O -0.906622 -0.509038 0.843977 H -1.229189 -1.319787 0.464614 H -1.487689 -0.216453 1.550210 Water-30water-NPT-pos-1_07651 FINAL SINGLE POINT ENERGY -76.375934595093 Magnitude (Debye) : 1.86553 O -0.903387 -0.511734 0.846745 H -1.248945 -1.328841 0.488797 H -1.504178 -0.236806 1.545228 Water-30water-NPT-pos-1_07652 FINAL SINGLE POINT ENERGY -76.375971346226 Magnitude (Debye) : 1.92327 O -0.899670 -0.514270 0.849734 H -1.271109 -1.339492 0.511338 H -1.520854 -0.255433 1.541118 Water-30water-NPT-pos-1_07653 FINAL SINGLE POINT ENERGY -76.375360767144 Magnitude (Debye) : 1.97516 O -0.895755 -0.516934 0.852962 H -1.292953 -1.348583 0.532407 H -1.536145 -0.271030 1.537544 Water-30water-NPT-pos-1_07654 FINAL SINGLE POINT ENERGY -76.374492276624 Magnitude (Debye) : 2.01639 O -0.891944 -0.519988 0.856474 H -1.311723 -1.353140 0.551981 H -1.548253 -0.282464 1.533913 Water-30water-NPT-pos-1_07655 FINAL SINGLE POINT ENERGY -76.373835360120 Magnitude (Debye) : 2.04363 O -0.888466 -0.523584 0.860328 H -1.325422 -1.351719 0.569527 H -1.555662 -0.288731 1.529819 Water-30water-NPT-pos-1_07656 FINAL SINGLE POINT ENERGY -76.373589274195 Magnitude (Debye) : 2.05550 O -0.885419 -0.527719 0.864567 H -1.333323 -1.345061 0.583997 H -1.557570 -0.288933 1.525361 Water-30water-NPT-pos-1_07657 FINAL SINGLE POINT ENERGY -76.373670259353 Magnitude (Debye) : 2.05262 O -0.882744 -0.532247 0.869207 H -1.336143 -1.336002 0.594029 H -1.554102 -0.282321 1.521217 Water-30water-NPT-pos-1_07658 FINAL SINGLE POINT ENERGY -76.373998262740 Magnitude (Debye) : 2.03733 O -0.880259 -0.536927 0.874234 H -1.335747 -1.328582 0.598319 H -1.546170 -0.268402 1.518420 Water-30water-NPT-pos-1_07659 FINAL SINGLE POINT ENERGY -76.374638725702 Magnitude (Debye) : 2.01272 O -0.877752 -0.541531 0.879606 H -1.334264 -1.326309 0.596171 H -1.535032 -0.247098 1.517876 Water-30water-NPT-pos-1_07660 FINAL SINGLE POINT ENERGY -76.375437278548 Magnitude (Debye) : 1.98131 O -0.875097 -0.545960 0.885263 H -1.332957 -1.330207 0.588086 H -1.521688 -0.218959 1.519789 Water-30water-NPT-pos-1_07661 FINAL SINGLE POINT ENERGY -76.375869574215 Magnitude (Debye) : 1.94433 O -0.872313 -0.550270 0.891141 H -1.331703 -1.338130 0.575941 H -1.506482 -0.185324 1.523321 Water-30water-NPT-pos-1_07662 FINAL SINGLE POINT ENERGY -76.375570944939 Magnitude (Debye) : 1.90230 O -0.869512 -0.554602 0.897184 H -1.329529 -1.345973 0.562501 H -1.489151 -0.148284 1.526743 Water-30water-NPT-pos-1_07663 FINAL SINGLE POINT ENERGY -76.374774732277 Magnitude (Debye) : 1.85616 O -0.866813 -0.559064 0.903359 H -1.325614 -1.349721 0.550542 H -1.469279 -0.110383 1.528019 Water-30water-NPT-pos-1_07664 FINAL SINGLE POINT ENERGY -76.373956312559 Magnitude (Debye) : 1.80809 O -0.864249 -0.563660 0.909657 H -1.320029 -1.347008 0.542095 H -1.446836 -0.074113 1.525498 Water-30water-NPT-pos-1_07665 FINAL SINGLE POINT ENERGY -76.373351930429 Magnitude (Debye) : 1.76175 O -0.861728 -0.568277 0.916084 H -1.314025 -1.337837 0.538007 H -1.422522 -0.041403 1.518405 Water-30water-NPT-pos-1_07666 FINAL SINGLE POINT ENERGY -76.372865212934 Magnitude (Debye) : 1.72197 O -0.859027 -0.572708 0.922650 H -1.309941 -1.324547 0.537843 H -1.397818 -0.013226 1.507023 Water-30water-NPT-pos-1_07667 FINAL SINGLE POINT ENERGY -76.372408912074 Magnitude (Debye) : 1.69396 O -0.855841 -0.576719 0.929358 H -1.310721 -1.310970 0.540200 H -1.374737 0.010641 1.492586 Water-30water-NPT-pos-1_07668 FINAL SINGLE POINT ENERGY -76.372220696116 Magnitude (Debye) : 1.68211 O -0.851879 -0.580154 0.936184 H -1.318927 -1.300640 0.543586 H -1.355421 0.031430 1.476857 Water-30water-NPT-pos-1_07669 FINAL SINGLE POINT ENERGY -76.372480214620 Magnitude (Debye) : 1.68857 O -0.846985 -0.583036 0.943050 H -1.335483 -1.294705 0.547570 H -1.341592 0.050723 1.461469 Water-30water-NPT-pos-1_07670 FINAL SINGLE POINT ENERGY -76.372957920509 Magnitude (Debye) : 1.71213 O -0.841221 -0.585554 0.949840 H -1.359007 -1.291175 0.553273 H -1.333982 0.069520 1.447254 Water-30water-NPT-pos-1_07671 FINAL SINGLE POINT ENERGY -76.373361617515 Magnitude (Debye) : 1.74871 O -0.834847 -0.587939 0.956458 H -1.386364 -1.286241 0.562685 H -1.331994 0.087586 1.433968 Water-30water-NPT-pos-1_07672 FINAL SINGLE POINT ENERGY -76.373753196558 Magnitude (Debye) : 1.79301 O -0.828224 -0.590329 0.962872 H -1.413942 -1.276378 0.577495 H -1.333872 0.103578 1.420647 Water-30water-NPT-pos-1_07673 FINAL SINGLE POINT ENERGY -76.374345537911 Magnitude (Debye) : 1.84009 O -0.821697 -0.592727 0.969122 H -1.438832 -1.259814 0.598314 H -1.337302 0.115839 1.406318 Water-30water-NPT-pos-1_07674 FINAL SINGLE POINT ENERGY -76.375096691103 Magnitude (Debye) : 1.88602 O -0.815506 -0.595019 0.975283 H -1.459598 -1.237119 0.624461 H -1.340082 0.123337 1.390594 Water-30water-NPT-pos-1_07675 FINAL SINGLE POINT ENERGY -76.375613904254 Magnitude (Debye) : 1.92818 O -0.809728 -0.597024 0.981435 H -1.476649 -1.211130 0.654147 H -1.340610 0.126309 1.373929 Water-30water-NPT-pos-1_07676 FINAL SINGLE POINT ENERGY -76.375536367540 Magnitude (Debye) : 1.96524 O -0.804284 -0.598556 0.987636 H -1.491994 -1.186190 0.684986 H -1.338125 0.126463 1.357547 Water-30water-NPT-pos-1_07677 FINAL SINGLE POINT ENERGY -76.374999470011 Magnitude (Debye) : 1.99686 O -0.799017 -0.599508 0.993889 H -1.508057 -1.166627 0.714849 H -1.332676 0.126694 1.343127 Water-30water-NPT-pos-1_07678 FINAL SINGLE POINT ENERGY -76.374434174596 Magnitude (Debye) : 2.02259 O -0.793845 -0.599921 1.000134 H -1.525769 -1.154953 0.742692 H -1.324764 0.130243 1.332286 Water-30water-NPT-pos-1_07679 FINAL SINGLE POINT ENERGY -76.374034367437 Magnitude (Debye) : 2.04087 O -0.788867 -0.599956 1.006279 H -1.543417 -1.150981 0.768784 H -1.314690 0.139467 1.326005 Water-30water-NPT-pos-1_07680 FINAL SINGLE POINT ENERGY -76.373787914335 Magnitude (Debye) : 2.04917 O -0.784355 -0.599783 1.012256 H -1.557409 -1.152517 0.794120 H -1.302005 0.154778 1.324282 Water-30water-NPT-pos-1_07681 FINAL SINGLE POINT ENERGY -76.373761438157 Magnitude (Debye) : 2.04501 O -0.780617 -0.599478 1.018061 H -1.564211 -1.156815 0.819653 H -1.285533 0.174476 1.326240 Water-30water-NPT-pos-1_07682 FINAL SINGLE POINT ENERGY -76.374093142659 Magnitude (Debye) : 2.02715 O -0.777862 -0.598991 1.023749 H -1.561972 -1.161764 0.845862 H -1.263993 0.195565 1.330590 Water-30water-NPT-pos-1_07683 FINAL SINGLE POINT ENERGY -76.374753528892 Magnitude (Debye) : 1.99620 O -0.776104 -0.598186 1.029397 H -1.551272 -1.166529 0.872704 H -1.236744 0.214973 1.336143 Water-30water-NPT-pos-1_07684 FINAL SINGLE POINT ENERGY -76.375435269825 Magnitude (Debye) : 1.95463 O -0.775131 -0.596892 1.035067 H -1.535088 -1.171741 0.899769 H -1.204198 0.230579 1.342158 Water-30water-NPT-pos-1_07685 FINAL SINGLE POINT ENERGY -76.375805371337 Magnitude (Debye) : 1.90660 O -0.774556 -0.594959 1.040770 H -1.517955 -1.179101 0.926571 H -1.167843 0.241821 1.348506 Water-30water-NPT-pos-1_07686 FINAL SINGLE POINT ENERGY -76.375770482353 Magnitude (Debye) : 1.85722 O -0.773945 -0.592347 1.046456 H -1.504204 -1.190248 0.952890 H -1.129962 0.249830 1.355689 Water-30water-NPT-pos-1_07687 FINAL SINGLE POINT ENERGY -76.375361956798 Magnitude (Debye) : 1.81158 O -0.772988 -0.589192 1.052015 H -1.495931 -1.205191 0.978980 H -1.093142 0.256953 1.364669 Water-30water-NPT-pos-1_07688 FINAL SINGLE POINT ENERGY -76.374555707294 Magnitude (Debye) : 1.77363 O -0.771590 -0.585790 1.057325 H -1.492211 -1.221526 1.005424 H -1.059633 0.265549 1.376460 Water-30water-NPT-pos-1_07689 FINAL SINGLE POINT ENERGY -76.373496702970 Magnitude (Debye) : 1.74550 O -0.769837 -0.582445 1.062310 H -1.490261 -1.235284 1.032752 H -1.030813 0.276503 1.391594 Water-30water-NPT-pos-1_07690 FINAL SINGLE POINT ENERGY -76.372563068796 Magnitude (Debye) : 1.72795 O -0.767879 -0.579306 1.066967 H -1.487343 -1.242634 1.061200 H -1.007064 0.288430 1.409817 Water-30water-NPT-pos-1_07691 FINAL SINGLE POINT ENERGY -76.372139997119 Magnitude (Debye) : 1.72126 O -0.765828 -0.576320 1.071361 H -1.482080 -1.241263 1.090737 H -0.988080 0.298327 1.430237 Water-30water-NPT-pos-1_07692 FINAL SINGLE POINT ENERGY -76.372384506425 Magnitude (Debye) : 1.72575 O -0.763693 -0.573284 1.075573 H -1.474947 -1.231033 1.121215 H -0.973307 0.303106 1.451809 Water-30water-NPT-pos-1_07693 FINAL SINGLE POINT ENERGY -76.373140026881 Magnitude (Debye) : 1.74156 O -0.761371 -0.569939 1.079657 H -1.468169 -1.213992 1.152550 H -0.962212 0.300980 1.473804 Water-30water-NPT-pos-1_07694 FINAL SINGLE POINT ENERGY -76.374124816126 Magnitude (Debye) : 1.76854 O -0.758680 -0.566057 1.083613 H -1.464976 -1.193640 1.184807 H -0.954369 0.292185 1.496092 Water-30water-NPT-pos-1_07695 FINAL SINGLE POINT ENERGY -76.375121601995 Magnitude (Debye) : 1.80605 O -0.755464 -0.561545 1.087388 H -1.468060 -1.173378 1.218086 H -0.949438 0.278991 1.519236 Water-30water-NPT-pos-1_07696 FINAL SINGLE POINT ENERGY -76.375862359630 Magnitude (Debye) : 1.85242 O -0.751709 -0.556512 1.090922 H -1.477769 -1.154798 1.252103 H -0.947063 0.264978 1.544303 Water-30water-NPT-pos-1_07697 FINAL SINGLE POINT ENERGY -76.376033307181 Magnitude (Debye) : 1.90413 O -0.747603 -0.551209 1.094219 H -1.491501 -1.137179 1.285798 H -0.946662 0.253579 1.572274 Water-30water-NPT-pos-1_07698 FINAL SINGLE POINT ENERGY -76.375549404759 Magnitude (Debye) : 1.95602 O -0.743474 -0.545853 1.097395 H -1.504974 -1.118618 1.317409 H -0.947164 0.246498 1.603188 Water-30water-NPT-pos-1_07699 FINAL SINGLE POINT ENERGY -76.374654658475 Magnitude (Debye) : 2.00253 O -0.739673 -0.540497 1.100670 H -1.514220 -1.097601 1.344973 H -0.946918 0.243110 1.635645 Water-30water-NPT-pos-1_07700 FINAL SINGLE POINT ENERGY -76.373720435263 Magnitude (Debye) : 2.03897 O -0.736458 -0.535015 1.104310 H -1.517044 -1.073935 1.366929 H -0.943973 0.241326 1.667194 Water-30water-NPT-pos-1_07701 FINAL SINGLE POINT ENERGY -76.373045629296 Magnitude (Debye) : 2.06232 O -0.733935 -0.529186 1.108533 H -1.513648 -1.048988 1.382509 H -0.936549 0.239051 1.695294 Water-30water-NPT-pos-1_07702 FINAL SINGLE POINT ENERGY -76.372725039998 Magnitude (Debye) : 2.07145 O -0.732023 -0.522772 1.113443 H -1.506598 -1.025452 1.391883 H -0.923428 0.235242 1.718202 Water-30water-NPT-pos-1_07703 FINAL SINGLE POINT ENERGY -76.372801280694 Magnitude (Debye) : 2.06711 O -0.730492 -0.515587 1.119003 H -1.500053 -1.006643 1.395998 H -0.904142 0.230282 1.735468 Water-30water-NPT-pos-1_07704 FINAL SINGLE POINT ENERGY -76.373376051507 Magnitude (Debye) : 2.05141 O -0.729067 -0.507569 1.125067 H -1.498026 -0.995265 1.396013 H -0.878988 0.225855 1.748072 Water-30water-NPT-pos-1_07705 FINAL SINGLE POINT ENERGY -76.374344727778 Magnitude (Debye) : 2.02693 O -0.727579 -0.498834 1.131443 H -1.502178 -0.991972 1.392554 H -0.848900 0.224420 1.758169 Water-30water-NPT-pos-1_07706 FINAL SINGLE POINT ENERGY -76.375208543422 Magnitude (Debye) : 1.99567 O -0.726050 -0.489660 1.137970 H -1.510773 -0.994746 1.385443 H -0.815203 0.228218 1.768296 Water-30water-NPT-pos-1_07707 FINAL SINGLE POINT ENERGY -76.375553344653 Magnitude (Debye) : 1.95862 O -0.724638 -0.480347 1.144560 H -1.519853 -0.999735 1.374204 H -0.779314 0.238033 1.780168 Water-30water-NPT-pos-1_07708 FINAL SINGLE POINT ENERGY -76.375326909060 Magnitude (Debye) : 1.91625 O -0.723510 -0.471073 1.151211 H -1.525472 -1.002847 1.358797 H -0.742646 0.252415 1.793769 Water-30water-NPT-pos-1_07709 FINAL SINGLE POINT ENERGY -76.374723018658 Magnitude (Debye) : 1.86952 O -0.722722 -0.461835 1.157971 H -1.525386 -1.001051 1.339981 H -0.706733 0.268083 1.807495 Water-30water-NPT-pos-1_07710 FINAL SINGLE POINT ENERGY -76.374006964066 Magnitude (Debye) : 1.82066 O -0.722175 -0.452489 1.164877 H -1.519777 -0.993052 1.319251 H -0.673290 0.281279 1.819225 Water-30water-NPT-pos-1_07711 FINAL SINGLE POINT ENERGY -76.373335090632 Magnitude (Debye) : 1.77316 O -0.721617 -0.442831 1.171895 H -1.511265 -0.979443 1.298538 H -0.644032 0.289163 1.827476 Water-30water-NPT-pos-1_07712 FINAL SINGLE POINT ENERGY -76.372787348835 Magnitude (Debye) : 1.73140 O -0.720700 -0.432681 1.178906 H -1.504217 -0.962318 1.279774 H -0.620376 0.290687 1.832114 Water-30water-NPT-pos-1_07713 FINAL SINGLE POINT ENERGY -76.372477316061 Magnitude (Debye) : 1.70028 O -0.719103 -0.421973 1.185708 H -1.503095 -0.944137 1.264429 H -0.603167 0.286961 1.834660 Water-30water-NPT-pos-1_07714 FINAL SINGLE POINT ENERGY -76.372397472083 Magnitude (Debye) : 1.68465 O -0.716679 -0.410848 1.192046 H -1.510169 -0.926122 1.253253 H -0.592558 0.281085 1.838207 Water-30water-NPT-pos-1_07715 FINAL SINGLE POINT ENERGY -76.372433360589 Magnitude (Debye) : 1.68771 O -0.713536 -0.399649 1.197658 H -1.524152 -0.907350 1.246382 H -0.588147 0.277158 1.846619 Water-30water-NPT-pos-1_07716 FINAL SINGLE POINT ENERGY -76.372697313366 Magnitude (Debye) : 1.70910 O -0.709958 -0.388747 1.202373 H -1.541096 -0.885459 1.243627 H -0.589426 0.278292 1.862754 Water-30water-NPT-pos-1_07717 FINAL SINGLE POINT ENERGY -76.373267381185 Magnitude (Debye) : 1.74540 O -0.706235 -0.378318 1.206219 H -1.556626 -0.858174 1.244661 H -0.596229 0.284668 1.886547 Water-30water-NPT-pos-1_07718 FINAL SINGLE POINT ENERGY -76.373894000713 Magnitude (Debye) : 1.79194 O -0.702560 -0.368274 1.209437 H -1.567769 -0.824433 1.249032 H -0.608649 0.293493 1.914717 Water-30water-NPT-pos-1_07719 FINAL SINGLE POINT ENERGY -76.374364123892 Magnitude (Debye) : 1.84409 O -0.699004 -0.358352 1.212382 H -1.573815 -0.784748 1.256100 H -0.626497 0.300878 1.942448 Water-30water-NPT-pos-1_07720 FINAL SINGLE POINT ENERGY -76.374661109889 Magnitude (Debye) : 1.89758 O -0.695538 -0.348260 1.215388 H -1.576369 -0.741029 1.265004 H -0.648846 0.303791 1.965419 Water-30water-NPT-pos-1_07721 FINAL SINGLE POINT ENERGY -76.374802175900 Magnitude (Debye) : 1.94901 O -0.692070 -0.337772 1.218680 H -1.578664 -0.696018 1.274663 H -0.673971 0.301060 1.981103 Water-30water-NPT-pos-1_07722 FINAL SINGLE POINT ENERGY -76.374685369481 Magnitude (Debye) : 1.99613 O -0.688527 -0.326803 1.222343 H -1.584048 -0.652417 1.283812 H -0.699595 0.293595 1.989338 Water-30water-NPT-pos-1_07723 FINAL SINGLE POINT ENERGY -76.374082816049 Magnitude (Debye) : 2.03753 O -0.684949 -0.315439 1.226318 H -1.594057 -0.612094 1.290999 H -0.723292 0.284159 1.992377 Water-30water-NPT-pos-1_07724 FINAL SINGLE POINT ENERGY -76.372884434162 Magnitude (Debye) : 2.07189 O -0.681534 -0.303915 1.230441 H -1.607368 -0.575828 1.294654 H -0.742938 0.276696 1.994328 Water-30water-NPT-pos-1_07725 FINAL SINGLE POINT ENERGY -76.371579222903 Magnitude (Debye) : 2.09742 O -0.678578 -0.292497 1.234524 H -1.620533 -0.543654 1.293324 H -0.757005 0.275000 1.999602 Water-30water-NPT-pos-1_07726 FINAL SINGLE POINT ENERGY -76.370916186743 Magnitude (Debye) : 2.11184 O -0.676364 -0.281349 1.238477 H -1.629801 -0.515335 1.285972 H -0.764536 0.281011 2.010658 Water-30water-NPT-pos-1_07727 FINAL SINGLE POINT ENERGY -76.371097253943 Magnitude (Debye) : 2.11277 O -0.675073 -0.270451 1.242382 H -1.632705 -0.490666 1.272183 H -0.764955 0.293883 2.026563 Water-30water-NPT-pos-1_07728 FINAL SINGLE POINT ENERGY -76.371774072541 Magnitude (Debye) : 2.09853 O -0.674733 -0.259634 1.246449 H -1.628919 -0.469574 1.252177 H -0.758079 0.310633 2.043667 Water-30water-NPT-pos-1_07729 FINAL SINGLE POINT ENERGY -76.372647005327 Magnitude (Debye) : 2.06890 O -0.675193 -0.248686 1.250890 H -1.620412 -0.452106 1.226664 H -0.744320 0.327679 2.057633 Water-30water-NPT-pos-1_07730 FINAL SINGLE POINT ENERGY -76.373672143708 Magnitude (Debye) : 2.02547 O -0.676155 -0.237444 1.255827 H -1.610828 -0.438327 1.196610 H -0.724805 0.342172 2.065217 Water-30water-NPT-pos-1_07731 FINAL SINGLE POINT ENERGY -76.374819010378 Magnitude (Debye) : 1.97136 O -0.677275 -0.225853 1.261233 H -1.603906 -0.428074 1.163077 H -0.701270 0.352734 2.065237 Water-30water-NPT-pos-1_07732 FINAL SINGLE POINT ENERGY -76.375703467585 Magnitude (Debye) : 1.91086 O -0.678310 -0.214013 1.266921 H -1.601364 -0.420599 1.127299 H -0.675836 0.359807 2.058922 Water-30water-NPT-pos-1_07733 FINAL SINGLE POINT ENERGY -76.375663921312 Magnitude (Debye) : 1.84905 O -0.679207 -0.202177 1.272532 H -1.601819 -0.414407 1.090931 H -0.650684 0.365619 2.049752 Water-30water-NPT-pos-1_07734 FINAL SINGLE POINT ENERGY -76.374592499794 Magnitude (Debye) : 1.79109 O -0.680062 -0.190698 1.277611 H -1.601798 -0.407531 1.056114 H -0.627748 0.373505 2.042426 Water-30water-NPT-pos-1_07735 FINAL SINGLE POINT ENERGY -76.373224429746 Magnitude (Debye) : 1.74129 O -0.680996 -0.179882 1.281758 H -1.597934 -0.398091 1.025116 H -0.608590 0.386348 2.040709 Water-30water-NPT-pos-1_07736 FINAL SINGLE POINT ENERGY -76.372186062122 Magnitude (Debye) : 1.70290 O -0.682026 -0.169860 1.284809 H -1.588734 -0.384782 0.999701 H -0.594574 0.404830 2.045170 Water-30water-NPT-pos-1_07737 FINAL SINGLE POINT ENERGY -76.371395140707 Magnitude (Debye) : 1.67880 O -0.683007 -0.160542 1.286889 H -1.575346 -0.367119 0.980617 H -0.587055 0.427026 2.052856 Water-30water-NPT-pos-1_07738 FINAL SINGLE POINT ENERGY -76.370724840458 Magnitude (Debye) : 1.67112 O -0.683649 -0.151709 1.288304 H -1.561383 -0.345422 0.967356 H -0.587206 0.449723 2.059248 Water-30water-NPT-pos-1_07739 FINAL SINGLE POINT ENERGY -76.370583971970 Magnitude (Debye) : 1.68046 O -0.683611 -0.143139 1.289378 H -1.551751 -0.320520 0.958408 H -0.595660 0.470110 2.060592 Water-30water-NPT-pos-1_07740 FINAL SINGLE POINT ENERGY -76.371479129668 Magnitude (Debye) : 1.70615 O -0.682648 -0.134710 1.290316 H -1.550391 -0.293207 0.952116 H -0.612279 0.486825 2.055222 Water-30water-NPT-pos-1_07741 FINAL SINGLE POINT ENERGY -76.373158107758 Magnitude (Debye) : 1.74694 O -0.680763 -0.126445 1.291113 H -1.557921 -0.263805 0.947719 H -0.636167 0.500308 2.043888 Water-30water-NPT-pos-1_07742 FINAL SINGLE POINT ENERGY -76.374669673432 Magnitude (Debye) : 1.80051 O -0.678228 -0.118488 1.291566 H -1.571107 -0.232277 0.945675 H -0.665865 0.512583 2.029375 Water-30water-NPT-pos-1_07743 FINAL SINGLE POINT ENERGY -76.375397676100 Magnitude (Debye) : 1.86259 O -0.675453 -0.111017 1.291390 H -1.584718 -0.198789 0.946940 H -0.699623 0.526431 2.015391 Water-30water-NPT-pos-1_07744 FINAL SINGLE POINT ENERGY -76.375413019130 Magnitude (Debye) : 1.92769 O -0.672826 -0.104123 1.290385 H -1.594024 -0.164099 0.951976 H -0.735596 0.543950 2.004814 Water-30water-NPT-pos-1_07745 FINAL SINGLE POINT ENERGY -76.374806434174 Magnitude (Debye) : 1.99040 O -0.670621 -0.097728 1.288566 H -1.596441 -0.129540 0.960184 H -0.771768 0.565185 1.998210 Water-30water-NPT-pos-1_07746 FINAL SINGLE POINT ENERGY -76.373424778434 Magnitude (Debye) : 2.04593 O -0.668966 -0.091590 1.286162 H -1.592143 -0.096763 0.969837 H -0.805738 0.588006 1.993844 Water-30water-NPT-pos-1_07747 FINAL SINGLE POINT ENERGY -76.371379409997 Magnitude (Debye) : 2.09053 O -0.667855 -0.085406 1.283512 H -1.583875 -0.067407 0.978353 H -0.834804 0.609292 1.989072 Water-30water-NPT-pos-1_07748 FINAL SINGLE POINT ENERGY -76.369384078762 Magnitude (Debye) : 2.12178 O -0.667173 -0.078917 1.280939 H -1.575928 -0.042784 0.982853 H -0.856404 0.626324 1.981792 Water-30water-NPT-pos-1_07749 FINAL SINGLE POINT ENERGY -76.368392051318 Magnitude (Debye) : 2.13859 O -0.666781 -0.071978 1.278650 H -1.572229 -0.023749 0.980947 H -0.868638 0.637642 1.971183 Water-30water-NPT-pos-1_07750 FINAL SINGLE POINT ENERGY -76.368818506350 Magnitude (Debye) : 2.14070 O -0.666631 -0.064573 1.276681 H -1.574208 -0.010763 0.971521 H -0.870636 0.643365 1.957854 Water-30water-NPT-pos-1_07751 FINAL SINGLE POINT ENERGY -76.370162276890 Magnitude (Debye) : 2.12835 O -0.666816 -0.056812 1.274878 H -1.579944 -0.003984 0.955095 H -0.862738 0.645251 1.943745 Water-30water-NPT-pos-1_07752 FINAL SINGLE POINT ENERGY -76.371646668290 Magnitude (Debye) : 2.10254 O -0.667502 -0.048911 1.272947 H -1.585342 -0.003212 0.933524 H -0.846420 0.646450 1.931784 Water-30water-NPT-pos-1_07753 FINAL SINGLE POINT ENERGY -76.373008990161 Magnitude (Debye) : 2.06515 O -0.668824 -0.041148 1.270552 H -1.586244 -0.007754 0.909277 H -0.823869 0.650637 1.925056 Water-30water-NPT-pos-1_07754 FINAL SINGLE POINT ENERGY -76.374319757653 Magnitude (Debye) : 2.01874 O -0.670818 -0.033750 1.267450 H -1.580107 -0.016417 0.884714 H -0.797342 0.660355 1.925314 Water-30water-NPT-pos-1_07755 FINAL SINGLE POINT ENERGY -76.375237897089 Magnitude (Debye) : 1.96616 O -0.673394 -0.026789 1.263615 H -1.566833 -0.027653 0.861507 H -0.768745 0.675419 1.931599 Water-30water-NPT-pos-1_07756 FINAL SINGLE POINT ENERGY -76.375104350897 Magnitude (Debye) : 1.91072 O -0.676314 -0.020171 1.259256 H -1.548885 -0.039813 0.840259 H -0.739769 0.692904 1.940341 Water-30water-NPT-pos-1_07757 FINAL SINGLE POINT ENERGY -76.373875976460 Magnitude (Debye) : 1.85618 O -0.679212 -0.013723 1.254709 H -1.530660 -0.051397 0.820444 H -0.712208 0.708785 1.946996 Water-30water-NPT-pos-1_07758 FINAL SINGLE POINT ENERGY -76.372438005511 Magnitude (Debye) : 1.80621 O -0.681689 -0.007302 1.250299 H -1.516900 -0.061205 0.800930 H -0.688003 0.719753 1.947803 Water-30water-NPT-pos-1_07759 FINAL SINGLE POINT ENERGY -76.371764581938 Magnitude (Debye) : 1.76408 O -0.683466 -0.000869 1.246203 H -1.510461 -0.068272 0.781105 H -0.668999 0.724261 1.940792 Water-30water-NPT-pos-1_07760 FINAL SINGLE POINT ENERGY -76.371939647573 Magnitude (Debye) : 1.73315 O -0.684491 0.005483 1.242365 H -1.510880 -0.071702 0.761829 H -0.656645 0.722949 1.926167 Water-30water-NPT-pos-1_07761 FINAL SINGLE POINT ENERGY -76.372316374959 Magnitude (Debye) : 1.71683 O -0.684921 0.011516 1.238506 H -1.514992 -0.070632 0.745267 H -0.651779 0.718723 1.906366 Water-30water-NPT-pos-1_07762 FINAL SINGLE POINT ENERGY -76.372550661728 Magnitude (Debye) : 1.71734 O -0.684994 0.016895 1.234223 H -1.518974 -0.064433 0.733772 H -0.654550 0.716342 1.885652 Water-30water-NPT-pos-1_07763 FINAL SINGLE POINT ENERGY -76.373066936993 Magnitude (Debye) : 1.73483 O -0.684910 0.021300 1.229149 H -1.520212 -0.052969 0.728727 H -0.664569 0.720885 1.868702 Water-30water-NPT-pos-1_07764 FINAL SINGLE POINT ENERGY -76.374172988883 Magnitude (Debye) : 1.76795 O -0.684747 0.024603 1.223150 H -1.518279 -0.036691 0.729924 H -0.681176 0.735005 1.858105 Water-30water-NPT-pos-1_07765 FINAL SINGLE POINT ENERGY -76.375083858547 Magnitude (Debye) : 1.81415 O -0.684449 0.026990 1.216439 H -1.515058 -0.016560 0.735509 H -0.703469 0.756872 1.852661 Water-30water-NPT-pos-1_07766 FINAL SINGLE POINT ENERGY -76.374964548285 Magnitude (Debye) : 1.86900 O -0.683892 0.028880 1.209468 H -1.513966 0.006170 0.742537 H -0.730051 0.781141 1.848464 Water-30water-NPT-pos-1_07767 FINAL SINGLE POINT ENERGY -76.374134824970 Magnitude (Debye) : 1.92663 O -0.682999 0.030728 1.202695 H -1.518130 0.030186 0.748118 H -0.758883 0.801833 1.841471 Water-30water-NPT-pos-1_07768 FINAL SINGLE POINT ENERGY -76.373403154554 Magnitude (Debye) : 1.98123 O -0.681868 0.032882 1.196389 H -1.528234 0.054228 0.750686 H -0.787524 0.814576 1.829217 Water-30water-NPT-pos-1_07769 FINAL SINGLE POINT ENERGY -76.373032177995 Magnitude (Debye) : 2.02796 O -0.680791 0.035534 1.190577 H -1.541710 0.076977 0.750386 H -0.813547 0.817537 1.811323 Water-30water-NPT-pos-1_07770 FINAL SINGLE POINT ENERGY -76.372776978527 Magnitude (Debye) : 2.06310 O -0.680153 0.038711 1.185091 H -1.554097 0.096965 0.748284 H -0.834969 0.811630 1.789491 Water-30water-NPT-pos-1_07771 FINAL SINGLE POINT ENERGY -76.372350364159 Magnitude (Debye) : 2.08446 O -0.680273 0.042273 1.179658 H -1.561275 0.112722 0.745269 H -0.850599 0.800430 1.767330 Water-30water-NPT-pos-1_07772 FINAL SINGLE POINT ENERGY -76.371847034342 Magnitude (Debye) : 2.09176 O -0.681302 0.045946 1.173973 H -1.561053 0.123055 0.741395 H -0.860187 0.789497 1.749823 Water-30water-NPT-pos-1_07773 FINAL SINGLE POINT ENERGY -76.371881144421 Magnitude (Debye) : 2.08644 O -0.683197 0.049421 1.167802 H -1.553772 0.127296 0.735743 H -0.864122 0.784419 1.741795 Water-30water-NPT-pos-1_07774 FINAL SINGLE POINT ENERGY -76.372730439858 Magnitude (Debye) : 2.07061 O -0.685770 0.052536 1.161127 H -1.542168 0.125463 0.726604 H -0.862723 0.787721 1.745495 Water-30water-NPT-pos-1_07775 FINAL SINGLE POINT ENERGY -76.373689108846 Magnitude (Debye) : 2.04576 O -0.688774 0.055389 1.154201 H -1.530465 0.118253 0.711967 H -0.855804 0.797091 1.759076 Water-30water-NPT-pos-1_07776 FINAL SINGLE POINT ENERGY -76.374079662528 Magnitude (Debye) : 2.01228 O -0.691978 0.058242 1.147428 H -1.522524 0.106838 0.690390 H -0.843121 0.807009 1.777683 Water-30water-NPT-pos-1_07777 FINAL SINGLE POINT ENERGY -76.373994980383 Magnitude (Debye) : 1.96983 O -0.695270 0.061348 1.141139 H -1.519657 0.092573 0.662070 H -0.825112 0.811943 1.795928 Water-30water-NPT-pos-1_07778 FINAL SINGLE POINT ENERGY -76.373681516202 Magnitude (Debye) : 1.91826 O -0.698689 0.064820 1.135441 H -1.519792 0.076859 0.629337 H -0.803159 0.808451 1.809753 Water-30water-NPT-pos-1_07779 FINAL SINGLE POINT ENERGY -76.373282383446 Magnitude (Debye) : 1.85881 O -0.702358 0.068604 1.130221 H -1.518895 0.061175 0.595977 H -0.779387 0.795831 1.817214 Water-30water-NPT-pos-1_07780 FINAL SINGLE POINT ENERGY -76.372829704150 Magnitude (Debye) : 1.79461 O -0.706363 0.072482 1.125217 H -1.513294 0.047052 0.565849 H -0.756258 0.776014 1.818663 Water-30water-NPT-pos-1_07781 FINAL SINGLE POINT ENERGY -76.372221497399 Magnitude (Debye) : 1.73032 O -0.710680 0.076120 1.120107 H -1.501294 0.035904 0.541672 H -0.736115 0.753046 1.816600 Water-30water-NPT-pos-1_07782 FINAL SINGLE POINT ENERGY -76.371385706864 Magnitude (Debye) : 1.67174 O -0.715158 0.079141 1.114597 H -1.483795 0.028822 0.524289 H -0.720800 0.732028 1.814991 Water-30water-NPT-pos-1_07783 FINAL SINGLE POINT ENERGY -76.370391801578 Magnitude (Debye) : 1.62551 O -0.719525 0.081244 1.108542 H -1.464243 0.026451 0.512341 H -0.711477 0.717305 1.817611 Water-30water-NPT-pos-1_07784 FINAL SINGLE POINT ENERGY -76.369370956436 Magnitude (Debye) : 1.59816 O -0.723425 0.082323 1.102072 H -1.447912 0.029013 0.502540 H -0.708768 0.710498 1.825835 Water-30water-NPT-pos-1_07785 FINAL SINGLE POINT ENERGY -76.368539417821 Magnitude (Debye) : 1.59345 O -0.726513 0.082487 1.095560 H -1.440016 0.036521 0.491100 H -0.713013 0.710005 1.837687 Water-30water-NPT-pos-1_07786 FINAL SINGLE POINT ENERGY -76.368219962204 Magnitude (Debye) : 1.61040 O -0.728623 0.081945 1.089380 H -1.442894 0.049075 0.476207 H -0.724367 0.712459 1.849160 Water-30water-NPT-pos-1_07787 FINAL SINGLE POINT ENERGY -76.368381111204 Magnitude (Debye) : 1.64491 O -0.729882 0.080890 1.083672 H -1.454419 0.066880 0.459610 H -0.742683 0.714631 1.856361 Water-30water-NPT-pos-1_07788 FINAL SINGLE POINT ENERGY -76.368961975133 Magnitude (Debye) : 1.69228 O -0.730623 0.079460 1.078326 H -1.469406 0.089881 0.445501 H -0.767387 0.714417 1.856833 Water-30water-NPT-pos-1_07789 FINAL SINGLE POINT ENERGY -76.370189773963 Magnitude (Debye) : 1.74799 O -0.731219 0.077754 1.073125 H -1.482468 0.117447 0.437980 H -0.797461 0.710982 1.849876 Water-30water-NPT-pos-1_07790 FINAL SINGLE POINT ENERGY -76.372149223911 Magnitude (Debye) : 1.80779 O -0.731958 0.075839 1.067869 H -1.489998 0.148406 0.439238 H -0.831542 0.704538 1.836384 Water-30water-NPT-pos-1_07791 FINAL SINGLE POINT ENERGY -76.374263912256 Magnitude (Debye) : 1.86804 O -0.732990 0.073755 1.062433 H -1.490920 0.181291 0.448901 H -0.868067 0.696071 1.818535 Water-30water-NPT-pos-1_07792 FINAL SINGLE POINT ENERGY -76.375534608359 Magnitude (Debye) : 1.92624 O -0.734313 0.071504 1.056794 H -1.486753 0.214704 0.464044 H -0.905395 0.686984 1.799394 Water-30water-NPT-pos-1_07793 FINAL SINGLE POINT ENERGY -76.375332434914 Magnitude (Debye) : 1.98103 O -0.735798 0.069065 1.051036 H -1.481091 0.247656 0.479802 H -0.941861 0.678617 1.782266 Water-30water-NPT-pos-1_07794 FINAL SINGLE POINT ENERGY -76.374035358135 Magnitude (Debye) : 2.03142 O -0.737284 0.066421 1.045313 H -1.478079 0.279647 0.490838 H -0.975717 0.671625 1.769825 Water-30water-NPT-pos-1_07795 FINAL SINGLE POINT ENERGY -76.372505977533 Magnitude (Debye) : 2.07539 O -0.738731 0.063616 1.039758 H -1.479958 0.310230 0.493493 H -1.005112 0.665566 1.763338 Water-30water-NPT-pos-1_07796 FINAL SINGLE POINT ENERGY -76.371171607509 Magnitude (Debye) : 2.10922 O -0.740316 0.060792 1.034402 H -1.485407 0.338328 0.487262 H -1.028191 0.659013 1.762517 Water-30water-NPT-pos-1_07797 FINAL SINGLE POINT ENERGY -76.370141615902 Magnitude (Debye) : 2.12859 O -0.742368 0.058162 1.029169 H -1.490390 0.362122 0.474335 H -1.043399 0.650176 1.766045 Water-30water-NPT-pos-1_07798 FINAL SINGLE POINT ENERGY -76.369798890443 Magnitude (Debye) : 2.13024 O -0.745194 0.055922 1.023948 H -1.490574 0.379707 0.457912 H -1.049839 0.637613 1.772309 Water-30water-NPT-pos-1_07799 FINAL SINGLE POINT ENERGY -76.370544015082 Magnitude (Debye) : 2.11296 O -0.748955 0.054183 1.018643 H -1.483221 0.389862 0.440741 H -1.047484 0.620693 1.779973 Water-30water-NPT-pos-1_07800 FINAL SINGLE POINT ENERGY -76.372262462913 Magnitude (Debye) : 2.07775 O -0.753619 0.052932 1.013211 H -1.467980 0.392541 0.424317 H -1.037204 0.599749 1.788275 Water-30water-NPT-pos-1_07801 FINAL SINGLE POINT ENERGY -76.374195125907 Magnitude (Debye) : 2.02785 O -0.758960 0.052024 1.007675 H -1.446957 0.389034 0.408525 H -1.020604 0.575974 1.797065 Water-30water-NPT-pos-1_07802 FINAL SINGLE POINT ENERGY -76.375476287829 Magnitude (Debye) : 1.96853 O -0.764608 0.051208 1.002124 H -1.424239 0.381804 0.391694 H -0.999731 0.551135 1.806617 Water-30water-NPT-pos-1_07803 FINAL SINGLE POINT ENERGY -76.375834877218 Magnitude (Debye) : 1.90623 O -0.770138 0.050187 0.996695 H -1.404620 0.373841 0.371385 H -0.976713 0.527145 1.817214 Water-30water-NPT-pos-1_07804 FINAL SINGLE POINT ENERGY -76.375527840965 Magnitude (Debye) : 1.84695 O -0.775221 0.048712 0.991492 H -1.391486 0.367528 0.346183 H -0.953434 0.505615 1.828630 Water-30water-NPT-pos-1_07805 FINAL SINGLE POINT ENERGY -76.374643208286 Magnitude (Debye) : 1.79489 O -0.779735 0.046662 0.986493 H -1.385129 0.363674 0.317507 H -0.931420 0.487640 1.839791 Water-30water-NPT-pos-1_07806 FINAL SINGLE POINT ENERGY -76.373165442532 Magnitude (Debye) : 1.75248 O -0.783743 0.044039 0.981551 H -1.383118 0.361589 0.289597 H -0.911905 0.473850 1.848903 Water-30water-NPT-pos-1_07807 FINAL SINGLE POINT ENERGY -76.371578199631 Magnitude (Debye) : 1.72123 O -0.787368 0.040908 0.976488 H -1.382258 0.360011 0.267504 H -0.895926 0.464574 1.853979 Water-30water-NPT-pos-1_07808 FINAL SINGLE POINT ENERGY -76.370688538324 Magnitude (Debye) : 1.70241 O -0.790688 0.037333 0.971192 H -1.380318 0.358002 0.254939 H -0.884337 0.459965 1.853429 Water-30water-NPT-pos-1_07809 FINAL SINGLE POINT ENERGY -76.370895031954 Magnitude (Debye) : 1.69720 O -0.793696 0.033344 0.965668 H -1.376813 0.355400 0.253080 H -0.877765 0.460079 1.846465 Water-30water-NPT-pos-1_07810 FINAL SINGLE POINT ENERGY -76.371890567050 Magnitude (Debye) : 1.70660 O -0.796293 0.028928 0.960039 H -1.373115 0.352932 0.260259 H -0.876541 0.464903 1.833253 Water-30water-NPT-pos-1_07811 FINAL SINGLE POINT ENERGY -76.373067571478 Magnitude (Debye) : 1.73107 O -0.798310 0.024025 0.954517 H -1.372099 0.352046 0.272371 H -0.880646 0.474376 1.814903 Water-30water-NPT-pos-1_07812 FINAL SINGLE POINT ENERGY -76.374178937906 Magnitude (Debye) : 1.77011 O -0.799574 0.018564 0.949318 H -1.377058 0.354318 0.284351 H -0.889703 0.488410 1.793273 Water-30water-NPT-pos-1_07813 FINAL SINGLE POINT ENERGY -76.375240398674 Magnitude (Debye) : 1.82164 O -0.800017 0.012533 0.944536 H -1.389796 0.360363 0.292651 H -0.903015 0.506795 1.770496 Water-30water-NPT-pos-1_07814 FINAL SINGLE POINT ENERGY -76.375864497995 Magnitude (Debye) : 1.88133 O -0.799781 0.006059 0.940084 H -1.409040 0.368895 0.297091 H -0.919609 0.528910 1.748271 Water-30water-NPT-pos-1_07815 FINAL SINGLE POINT ENERGY -76.375538428736 Magnitude (Debye) : 1.94284 O -0.799188 -0.000580 0.935770 H -1.430840 0.376954 0.300219 H -0.938251 0.553351 1.727270 Water-30water-NPT-pos-1_07816 FINAL SINGLE POINT ENERGY -76.374390454585 Magnitude (Debye) : 1.99928 O -0.798615 -0.007017 0.931442 H -1.450607 0.381148 0.305000 H -0.957448 0.577775 1.707136 Water-30water-NPT-pos-1_07817 FINAL SINGLE POINT ENERGY -76.373099553260 Magnitude (Debye) : 2.04481 O -0.798370 -0.012896 0.927068 H -1.465009 0.378831 0.312991 H -0.975541 0.599264 1.687086 Water-30water-NPT-pos-1_07818 FINAL SINGLE POINT ENERGY -76.372234849950 Magnitude (Debye) : 2.07554 O -0.798622 -0.017954 0.922733 H -1.472933 0.368721 0.323635 H -0.990937 0.615071 1.666631 Water-30water-NPT-pos-1_07819 FINAL SINGLE POINT ENERGY -76.371886046629 Magnitude (Debye) : 2.08977 O -0.799372 -0.022078 0.918594 H -1.475724 0.351038 0.334289 H -1.002380 0.623369 1.646063 Water-30water-NPT-pos-1_07820 FINAL SINGLE POINT ENERGY -76.371884620806 Magnitude (Debye) : 2.08811 O -0.800454 -0.025324 0.914836 H -1.476808 0.327242 0.340800 H -1.009174 0.623764 1.626651 Water-30water-NPT-pos-1_07821 FINAL SINGLE POINT ENERGY -76.372330426034 Magnitude (Debye) : 2.07312 O -0.801612 -0.027887 0.911585 H -1.480357 0.299255 0.338841 H -1.011316 0.617505 1.610587 Water-30water-NPT-pos-1_07822 FINAL SINGLE POINT ENERGY -76.373387449614 Magnitude (Debye) : 2.04822 O -0.802639 -0.030012 0.908802 H -1.488911 0.268313 0.326043 H -1.009517 0.607259 1.600625 Water-30water-NPT-pos-1_07823 FINAL SINGLE POINT ENERGY -76.374655130699 Magnitude (Debye) : 2.01606 O -0.803516 -0.031891 0.906235 H -1.501392 0.234365 0.303731 H -1.004997 0.596193 1.599198 Water-30water-NPT-pos-1_07824 FINAL SINGLE POINT ENERGY -76.375401398935 Magnitude (Debye) : 1.97751 O -0.804407 -0.033612 0.903532 H -1.513631 0.196706 0.276549 H -0.999064 0.586512 1.607104 Water-30water-NPT-pos-1_07825 FINAL SINGLE POINT ENERGY -76.375326173375 Magnitude (Debye) : 1.93218 O -0.805528 -0.035158 0.900440 H -1.520888 0.155136 0.250241 H -0.992723 0.578337 1.622560 Water-30water-NPT-pos-1_07826 FINAL SINGLE POINT ENERGY -76.374633728874 Magnitude (Debye) : 1.88003 O -0.807016 -0.036455 0.896921 H -1.520116 0.110503 0.229449 H -0.986629 0.569914 1.641578 Water-30water-NPT-pos-1_07827 FINAL SINGLE POINT ENERGY -76.373708176405 Magnitude (Debye) : 1.82262 O -0.808845 -0.037441 0.893137 H -1.510978 0.064469 0.216435 H -0.981338 0.558884 1.659459 Water-30water-NPT-pos-1_07828 FINAL SINGLE POINT ENERGY -76.372741798403 Magnitude (Debye) : 1.76330 O -0.810815 -0.038112 0.889378 H -1.495950 0.018941 0.210637 H -0.977544 0.543548 1.672311 Water-30water-NPT-pos-1_07829 FINAL SINGLE POINT ENERGY -76.371742736421 Magnitude (Debye) : 1.70682 O -0.812580 -0.038529 0.885977 H -1.479737 -0.024516 0.208957 H -0.976149 0.523539 1.678020 Water-30water-NPT-pos-1_07830 FINAL SINGLE POINT ENERGY -76.370884976300 Magnitude (Debye) : 1.65887 O -0.813742 -0.038807 0.883187 H -1.467734 -0.065122 0.207126 H -0.978239 0.500020 1.676770 Water-30water-NPT-pos-1_07831 FINAL SINGLE POINT ENERGY -76.370365654984 Magnitude (Debye) : 1.62575 O -0.814004 -0.039100 0.881008 H -1.463536 -0.102908 0.202223 H -0.985077 0.475563 1.671188 Water-30water-NPT-pos-1_07832 FINAL SINGLE POINT ENERGY -76.370060365118 Magnitude (Debye) : 1.61268 O -0.813291 -0.039599 0.879104 H -1.467001 -0.138147 0.194812 H -0.998044 0.453545 1.665718 Water-30water-NPT-pos-1_07833 FINAL SINGLE POINT ENERGY -76.369988651198 Magnitude (Debye) : 1.62075 O -0.811734 -0.040479 0.876960 H -1.474797 -0.170765 0.188495 H -1.018333 0.436764 1.664588 Water-30water-NPT-pos-1_07834 FINAL SINGLE POINT ENERGY -76.370397911780 Magnitude (Debye) : 1.64654 O -0.809565 -0.041795 0.874223 H -1.482789 -0.200317 0.187438 H -1.046287 0.425779 1.668951 Water-30water-NPT-pos-1_07835 FINAL SINGLE POINT ENERGY -76.371159094442 Magnitude (Debye) : 1.68484 O -0.807029 -0.043433 0.870909 H -1.488051 -0.226394 0.194207 H -1.080810 0.418485 1.675758 Water-30water-NPT-pos-1_07836 FINAL SINGLE POINT ENERGY -76.372012774053 Magnitude (Debye) : 1.73085 O -0.804324 -0.045162 0.867344 H -1.489744 -0.249044 0.208868 H -1.119483 0.411446 1.679644 Water-30water-NPT-pos-1_07837 FINAL SINGLE POINT ENERGY -76.372939352310 Magnitude (Debye) : 1.78043 O -0.801566 -0.046735 0.863976 H -1.489127 -0.269031 0.229045 H -1.159302 0.401633 1.675788 Water-30water-NPT-pos-1_07838 FINAL SINGLE POINT ENERGY -76.374008863691 Magnitude (Debye) : 1.83032 O -0.798772 -0.047952 0.861212 H -1.488917 -0.287842 0.250698 H -1.197504 0.387414 1.661691 Water-30water-NPT-pos-1_07839 FINAL SINGLE POINT ENERGY -76.375161823078 Magnitude (Debye) : 1.87867 O -0.795907 -0.048708 0.859274 H -1.491820 -0.307302 0.269605 H -1.232219 0.368896 1.637833 Water-30water-NPT-pos-1_07840 FINAL SINGLE POINT ENERGY -76.375907139262 Magnitude (Debye) : 1.92471 O -0.792965 -0.049035 0.858086 H -1.498563 -0.328796 0.283101 H -1.262990 0.347922 1.607712 Water-30water-NPT-pos-1_07841 FINAL SINGLE POINT ENERGY -76.375642594978 Magnitude (Debye) : 1.96753 O -0.790020 -0.049116 0.857267 H -1.506845 -0.352625 0.290901 H -1.290970 0.327681 1.577188 Water-30water-NPT-pos-1_07842 FINAL SINGLE POINT ENERGY -76.374645467704 Magnitude (Debye) : 2.00495 O -0.787207 -0.049215 0.856308 H -1.512299 -0.378035 0.294372 H -1.318263 0.311627 1.552489 Water-30water-NPT-pos-1_07843 FINAL SINGLE POINT ENERGY -76.373852901891 Magnitude (Debye) : 2.03357 O -0.784716 -0.049539 0.854851 H -1.510599 -0.403823 0.295179 H -1.346080 0.301848 1.537215 Water-30water-NPT-pos-1_07844 FINAL SINGLE POINT ENERGY -76.373585642447 Magnitude (Debye) : 2.04953 O -0.782792 -0.050139 0.852863 H -1.499112 -0.428980 0.294348 H -1.373008 0.298119 1.530564 Water-30water-NPT-pos-1_07845 FINAL SINGLE POINT ENERGY -76.373611941262 Magnitude (Debye) : 2.04984 O -0.781672 -0.050921 0.850584 H -1.477560 -0.453114 0.291923 H -1.395443 0.298482 1.528498 Water-30water-NPT-pos-1_07846 FINAL SINGLE POINT ENERGY -76.373873260437 Magnitude (Debye) : 2.03338 O -0.781468 -0.051717 0.848358 H -1.447878 -0.476670 0.287012 H -1.409668 0.300572 1.526410 Water-30water-NPT-pos-1_07847 FINAL SINGLE POINT ENERGY -76.374513456835 Magnitude (Debye) : 2.00136 O -0.782104 -0.052353 0.846488 H -1.413420 -0.500810 0.278168 H -1.413650 0.302576 1.521074 Water-30water-NPT-pos-1_07848 FINAL SINGLE POINT ENERGY -76.375448683336 Magnitude (Debye) : 1.95707 O -0.783344 -0.052719 0.845119 H -1.377586 -0.526785 0.264237 H -1.407859 0.303685 1.511493 Water-30water-NPT-pos-1_07849 FINAL SINGLE POINT ENERGY -76.376059061630 Magnitude (Debye) : 1.90541 O -0.784874 -0.052835 0.844148 H -1.342415 -0.554911 0.245501 H -1.395391 0.304276 1.499092 Water-30water-NPT-pos-1_07850 FINAL SINGLE POINT ENERGY -76.375638368046 Magnitude (Debye) : 1.85198 O -0.786359 -0.052890 0.843210 H -1.308105 -0.583888 0.224240 H -1.381476 0.305838 1.487357 Water-30water-NPT-pos-1_07851 FINAL SINGLE POINT ENERGY -76.374418777592 Magnitude (Debye) : 1.80157 O -0.787483 -0.053174 0.841810 H -1.273884 -0.611136 0.204109 H -1.371899 0.310267 1.480360 Water-30water-NPT-pos-1_07852 FINAL SINGLE POINT ENERGY -76.373288088544 Magnitude (Debye) : 1.75695 O -0.788043 -0.053913 0.839592 H -1.239316 -0.633953 0.188731 H -1.370354 0.318371 1.480080 Water-30water-NPT-pos-1_07853 FINAL SINGLE POINT ENERGY -76.372437495013 Magnitude (Debye) : 1.71961 O -0.788017 -0.055119 0.836543 H -1.205034 -0.650672 0.180413 H -1.376556 0.328659 1.484431 Water-30water-NPT-pos-1_07854 FINAL SINGLE POINT ENERGY -76.371534400084 Magnitude (Debye) : 1.69120 O -0.787507 -0.056583 0.832971 H -1.172824 -0.661350 0.179431 H -1.387152 0.337863 1.488338 Water-30water-NPT-pos-1_07855 FINAL SINGLE POINT ENERGY -76.370707976094 Magnitude (Debye) : 1.67358 O -0.786602 -0.057968 0.829330 H -1.145242 -0.667942 0.183952 H -1.398256 0.342621 1.486642 Water-30water-NPT-pos-1_07856 FINAL SINGLE POINT ENERGY -76.370530743806 Magnitude (Debye) : 1.66828 O -0.785304 -0.058934 0.826037 H -1.124986 -0.673779 0.190689 H -1.407343 0.340805 1.476207 Water-30water-NPT-pos-1_07857 FINAL SINGLE POINT ENERGY -76.371373246591 Magnitude (Debye) : 1.67688 O -0.783531 -0.059254 0.823325 H -1.114014 -0.682156 0.196439 H -1.414034 0.332063 1.456693 Water-30water-NPT-pos-1_07858 FINAL SINGLE POINT ENERGY -76.372776119264 Magnitude (Debye) : 1.70114 O -0.781152 -0.058937 0.821121 H -1.112683 -0.694464 0.199927 H -1.420282 0.317898 1.430553 Water-30water-NPT-pos-1_07859 FINAL SINGLE POINT ENERGY -76.373872417556 Magnitude (Debye) : 1.74141 O -0.778025 -0.058255 0.819049 H -1.119484 -0.709323 0.202459 H -1.429983 0.301275 1.402331 Water-30water-NPT-pos-1_07860 FINAL SINGLE POINT ENERGY -76.374589319630 Magnitude (Debye) : 1.79463 O -0.774064 -0.057605 0.816628 H -1.131633 -0.723584 0.206713 H -1.447304 0.285453 1.376779 Water-30water-NPT-pos-1_07861 FINAL SINGLE POINT ENERGY -76.375276888894 Magnitude (Debye) : 1.85510 O -0.769370 -0.057286 0.813563 H -1.146039 -0.734177 0.214928 H -1.473682 0.272270 1.356146 Water-30water-NPT-pos-1_07862 FINAL SINGLE POINT ENERGY -76.375564460645 Magnitude (Debye) : 1.91636 O -0.764310 -0.057375 0.809892 H -1.160067 -0.739473 0.227794 H -1.505844 0.261408 1.339017 Water-30water-NPT-pos-1_07863 FINAL SINGLE POINT ENERGY -76.375015281516 Magnitude (Debye) : 1.97240 O -0.759401 -0.057762 0.805891 H -1.171952 -0.739791 0.244243 H -1.537273 0.251459 1.322068 Water-30water-NPT-pos-1_07864 FINAL SINGLE POINT ENERGY -76.373938516351 Magnitude (Debye) : 2.01844 O -0.755101 -0.058248 0.801898 H -1.180925 -0.737289 0.261779 H -1.561476 0.241402 1.302574 Water-30water-NPT-pos-1_07865 FINAL SINGLE POINT ENERGY -76.373008457470 Magnitude (Debye) : 2.05160 O -0.751673 -0.058635 0.798185 H -1.187038 -0.735299 0.277186 H -1.574336 0.231294 1.279665 Water-30water-NPT-pos-1_07866 FINAL SINGLE POINT ENERGY -76.372614049348 Magnitude (Debye) : 2.07105 O -0.749158 -0.058799 0.794880 H -1.190568 -0.737100 0.287547 H -1.575075 0.222313 1.254467 Water-30water-NPT-pos-1_07867 FINAL SINGLE POINT ENERGY -76.372569336739 Magnitude (Debye) : 2.07751 O -0.747414 -0.058771 0.791917 H -1.191211 -0.744464 0.291308 H -1.566433 0.216534 1.229762 Water-30water-NPT-pos-1_07868 FINAL SINGLE POINT ENERGY -76.372527267357 Magnitude (Debye) : 2.07256 O -0.746167 -0.058757 0.789043 H -1.187702 -0.756827 0.288782 H -1.554102 0.216560 1.209312 Water-30water-NPT-pos-1_07869 FINAL SINGLE POINT ENERGY -76.372774536901 Magnitude (Debye) : 2.05783 O -0.745113 -0.059067 0.785925 H -1.178289 -0.771692 0.281749 H -1.544689 0.224748 1.196594 Water-30water-NPT-pos-1_07870 FINAL SINGLE POINT ENERGY -76.373744363708 Magnitude (Debye) : 2.03401 O -0.744092 -0.059955 0.782331 H -1.161709 -0.785900 0.272526 H -1.542062 0.241951 1.192961 Water-30water-NPT-pos-1_07871 FINAL SINGLE POINT ENERGY -76.374870910877 Magnitude (Debye) : 2.00076 O -0.743204 -0.061472 0.778262 H -1.137933 -0.796917 0.263080 H -1.544725 0.266516 1.196510 Water-30water-NPT-pos-1_07872 FINAL SINGLE POINT ENERGY -76.375259137437 Magnitude (Debye) : 1.95784 O -0.742711 -0.063445 0.773930 H -1.108371 -0.803695 0.254445 H -1.547281 0.294658 1.203003 Water-30water-NPT-pos-1_07873 FINAL SINGLE POINT ENERGY -76.374876990994 Magnitude (Debye) : 1.90638 O -0.742811 -0.065552 0.769639 H -1.075591 -0.806945 0.246511 H -1.544202 0.321938 1.207954 Water-30water-NPT-pos-1_07874 FINAL SINGLE POINT ENERGY -76.374325253707 Magnitude (Debye) : 1.84915 O -0.743519 -0.067436 0.765673 H -1.042706 -0.808757 0.238243 H -1.532450 0.344663 1.208179 Water-30water-NPT-pos-1_07875 FINAL SINGLE POINT ENERGY -76.373998563188 Magnitude (Debye) : 1.79043 O -0.744655 -0.068826 0.762207 H -1.012595 -0.811479 0.228384 H -1.512349 0.360743 1.202435 Water-30water-NPT-pos-1_07876 FINAL SINGLE POINT ENERGY -76.373584870734 Magnitude (Debye) : 1.73602 O -0.745882 -0.069657 0.759232 H -0.987243 -0.816253 0.216413 H -1.487616 0.370189 1.191596 Water-30water-NPT-pos-1_07877 FINAL SINGLE POINT ENERGY -76.372532291243 Magnitude (Debye) : 1.69266 O -0.746749 -0.070129 0.756526 H -0.967533 -0.822212 0.203111 H -1.464834 0.375243 1.178471 Water-30water-NPT-pos-1_07878 FINAL SINGLE POINT ENERGY -76.371280595850 Magnitude (Debye) : 1.66577 O -0.746783 -0.070619 0.753747 H -0.953579 -0.827036 0.190191 H -1.451631 0.379511 1.166762 Water-30water-NPT-pos-1_07879 FINAL SINGLE POINT ENERGY -76.370948938337 Magnitude (Debye) : 1.65755 O -0.745693 -0.071435 0.750637 H -0.945234 -0.828380 0.179334 H -1.452932 0.385541 1.158802 Water-30water-NPT-pos-1_07880 FINAL SINGLE POINT ENERGY -76.371437255974 Magnitude (Debye) : 1.66752 O -0.743558 -0.072591 0.747209 H -0.942424 -0.825091 0.171355 H -1.467659 0.392430 1.153595 Water-30water-NPT-pos-1_07881 FINAL SINGLE POINT ENERGY -76.371838073570 Magnitude (Debye) : 1.69349 O -0.740758 -0.073815 0.743711 H -0.945213 -0.817658 0.165876 H -1.489719 0.396371 1.147599 Water-30water-NPT-pos-1_07882 FINAL SINGLE POINT ENERGY -76.372172151326 Magnitude (Debye) : 1.73164 O -0.737739 -0.074742 0.740462 H -0.953672 -0.807889 0.161551 H -1.511966 0.393399 1.137227 Water-30water-NPT-pos-1_07883 FINAL SINGLE POINT ENERGY -76.373047227996 Magnitude (Debye) : 1.77765 O -0.734841 -0.075095 0.737698 H -0.967618 -0.798011 0.156735 H -1.529198 0.381389 1.120561 Water-30water-NPT-pos-1_07884 FINAL SINGLE POINT ENERGY -76.374533003565 Magnitude (Debye) : 1.82804 O -0.732241 -0.074796 0.735489 H -0.986279 -0.789549 0.150327 H -1.539321 0.360635 1.097770 Water-30water-NPT-pos-1_07885 FINAL SINGLE POINT ENERGY -76.375772744146 Magnitude (Debye) : 1.88034 O -0.729960 -0.074001 0.733710 H -1.008032 -0.782625 0.142333 H -1.543626 0.333697 1.070935 Water-30water-NPT-pos-1_07886 FINAL SINGLE POINT ENERGY -76.375851910942 Magnitude (Debye) : 1.93245 O -0.727874 -0.073048 0.732080 H -1.030433 -0.776159 0.133705 H -1.546464 0.304820 1.043511 Water-30water-NPT-pos-1_07887 FINAL SINGLE POINT ENERGY -76.374942047845 Magnitude (Debye) : 1.98209 O -0.725796 -0.072319 0.730278 H -1.050648 -0.768774 0.125613 H -1.553612 0.278677 1.019289 Water-30water-NPT-pos-1_07888 FINAL SINGLE POINT ENERGY -76.373993542513 Magnitude (Debye) : 2.02649 O -0.723654 -0.072070 0.728082 H -1.066069 -0.759678 0.118709 H -1.568789 0.258519 1.000897 Water-30water-NPT-pos-1_07889 FINAL SINGLE POINT ENERGY -76.373245160735 Magnitude (Debye) : 2.06219 O -0.721659 -0.072324 0.725464 H -1.074831 -0.749125 0.112764 H -1.590533 0.244991 0.988838 Water-30water-NPT-pos-1_07890 FINAL SINGLE POINT ENERGY -76.372403884202 Magnitude (Debye) : 2.08539 O -0.720242 -0.072913 0.722558 H -1.076082 -0.738365 0.106727 H -1.612906 0.236727 0.981987 Water-30water-NPT-pos-1_07891 FINAL SINGLE POINT ENERGY -76.371736315678 Magnitude (Debye) : 2.09321 O -0.719822 -0.073601 0.719564 H -1.069956 -0.729253 0.099060 H -1.629141 0.231809 0.978788 Water-30water-NPT-pos-1_07892 FINAL SINGLE POINT ENERGY -76.371888536809 Magnitude (Debye) : 2.08457 O -0.720642 -0.074185 0.716662 H -1.057267 -0.723602 0.088300 H -1.634644 0.228735 0.978038 Water-30water-NPT-pos-1_07893 FINAL SINGLE POINT ENERGY -76.373045765497 Magnitude (Debye) : 2.06024 O -0.722717 -0.074566 0.713951 H -1.039042 -0.722408 0.073763 H -1.628253 0.226740 0.979152 Water-30water-NPT-pos-1_07894 FINAL SINGLE POINT ENERGY -76.374545092529 Magnitude (Debye) : 2.02267 O -0.725838 -0.074789 0.711402 H -1.016164 -0.725281 0.056103 H -1.612483 0.225880 0.982227 Water-30water-NPT-pos-1_07895 FINAL SINGLE POINT ENERGY -76.375425984909 Magnitude (Debye) : 1.97573 O -0.729599 -0.075040 0.708859 H -0.989365 -0.730465 0.037319 H -1.593110 0.227005 0.988026 Water-30water-NPT-pos-1_07896 FINAL SINGLE POINT ENERGY -76.375495966109 Magnitude (Debye) : 1.92395 O -0.733477 -0.075570 0.706096 H -0.959540 -0.735536 0.020082 H -1.577519 0.231364 0.997671 Water-30water-NPT-pos-1_07897 FINAL SINGLE POINT ENERGY -76.375332837923 Magnitude (Debye) : 1.87127 O -0.737035 -0.076567 0.702940 H -0.928016 -0.738382 0.006756 H -1.571266 0.239560 1.011711 Water-30water-NPT-pos-1_07898 FINAL SINGLE POINT ENERGY -76.374996392156 Magnitude (Debye) : 1.82055 O -0.740129 -0.078027 0.699403 H -0.896573 -0.738010 -0.001440 H -1.574708 0.250339 1.028940 Water-30water-NPT-pos-1_07899 FINAL SINGLE POINT ENERGY -76.373971571114 Magnitude (Debye) : 1.77413 O -0.742911 -0.079731 0.695711 H -0.867241 -0.734915 -0.004837 H -1.583252 0.260610 1.046311 Water-30water-NPT-pos-1_07900 FINAL SINGLE POINT ENERGY -76.372433587145 Magnitude (Debye) : 1.73423 O -0.745624 -0.081344 0.692213 H -0.841980 -0.730921 -0.005201 H -1.590877 0.266846 1.060211 Water-30water-NPT-pos-1_07901 FINAL SINGLE POINT ENERGY -76.371282970896 Magnitude (Debye) : 1.70280 O -0.748431 -0.082550 0.689250 H -0.822339 -0.728469 -0.004977 H -1.593298 0.266496 1.067884 Water-30water-NPT-pos-1_07902 FINAL SINGLE POINT ENERGY -76.371157249260 Magnitude (Debye) : 1.68190 O -0.751334 -0.083169 0.687018 H -0.809242 -0.729477 -0.006046 H -1.589355 0.258666 1.068206 Water-30water-NPT-pos-1_07903 FINAL SINGLE POINT ENERGY -76.371730638788 Magnitude (Debye) : 1.67416 O -0.754162 -0.083227 0.685491 H -0.802955 -0.734329 -0.008644 H -1.581337 0.244237 1.061927 Water-30water-NPT-pos-1_07904 FINAL SINGLE POINT ENERGY -76.372223656204 Magnitude (Debye) : 1.68203 O -0.756581 -0.082951 0.684422 H -0.803213 -0.741757 -0.011289 H -1.574628 0.225606 1.051531 Water-30water-NPT-pos-1_07905 FINAL SINGLE POINT ENERGY -76.372656493802 Magnitude (Debye) : 1.70587 O -0.758190 -0.082655 0.683461 H -0.809366 -0.749708 -0.011791 H -1.576008 0.205818 1.040368 Water-30water-NPT-pos-1_07906 FINAL SINGLE POINT ENERGY -76.373638372323 Magnitude (Debye) : 1.74347 O -0.758757 -0.082569 0.682347 H -0.820514 -0.756488 -0.008528 H -1.589919 0.187004 1.030862 Water-30water-NPT-pos-1_07907 FINAL SINGLE POINT ENERGY -76.374811801969 Magnitude (Debye) : 1.79100 O -0.758432 -0.082722 0.681055 H -0.835634 -0.761513 -0.001208 H -1.614858 0.169285 1.022975 Water-30water-NPT-pos-1_07908 FINAL SINGLE POINT ENERGY -76.375239027162 Magnitude (Debye) : 1.84356 O -0.757710 -0.082976 0.679768 H -0.853672 -0.765438 0.009094 H -1.643977 0.151432 1.014716 Water-30water-NPT-pos-1_07909 FINAL SINGLE POINT ENERGY -76.374930381705 Magnitude (Debye) : 1.89577 O -0.757164 -0.083157 0.678722 H -0.873562 -0.769706 0.020493 H -1.669194 0.132420 1.004010 Water-30water-NPT-pos-1_07910 FINAL SINGLE POINT ENERGY -76.374633053050 Magnitude (Debye) : 1.94300 O -0.757230 -0.083164 0.678076 H -0.894182 -0.775728 0.031195 H -1.684684 0.112277 0.989976 Water-30water-NPT-pos-1_07911 FINAL SINGLE POINT ENERGY -76.374713580231 Magnitude (Debye) : 1.98217 O -0.758122 -0.083023 0.677844 H -0.914238 -0.784056 0.040280 H -1.688352 0.092132 0.973216 Water-30water-NPT-pos-1_07912 FINAL SINGLE POINT ENERGY -76.374780028114 Magnitude (Debye) : 2.01168 O -0.759811 -0.082891 0.677884 H -0.932199 -0.794066 0.047934 H -1.682162 0.073941 0.955642 Water-30water-NPT-pos-1_07913 FINAL SINGLE POINT ENERGY -76.374278344067 Magnitude (Debye) : 2.03117 O -0.762043 -0.083003 0.677955 H -0.946432 -0.804336 0.055028 H -1.671766 0.060102 0.940088 Water-30water-NPT-pos-1_07914 FINAL SINGLE POINT ENERGY -76.373518006731 Magnitude (Debye) : 2.04129 O -0.764417 -0.083593 0.677805 H -0.955539 -0.813431 0.062412 H -1.664826 0.052946 0.929592 Water-30water-NPT-pos-1_07915 FINAL SINGLE POINT ENERGY -76.373455536847 Magnitude (Debye) : 2.04294 O -0.766603 -0.084804 0.677272 H -0.958721 -0.820569 0.070411 H -1.667261 0.054040 0.926203 Water-30water-NPT-pos-1_07916 FINAL SINGLE POINT ENERGY -76.374121166163 Magnitude (Debye) : 2.03631 O -0.768582 -0.086631 0.676374 H -0.956010 -0.825942 0.078653 H -1.679232 0.063555 0.929891 Water-30water-NPT-pos-1_07917 FINAL SINGLE POINT ENERGY -76.374570783151 Magnitude (Debye) : 2.02073 O -0.770654 -0.088918 0.675292 H -0.948265 -0.830626 0.086206 H -1.695029 0.080181 0.938591 Water-30water-NPT-pos-1_07918 FINAL SINGLE POINT ENERGY -76.374481171261 Magnitude (Debye) : 1.99554 O -0.773205 -0.091429 0.674277 H -0.936927 -0.836114 0.091991 H -1.706996 0.101662 0.949360 Water-30water-NPT-pos-1_07919 FINAL SINGLE POINT ENERGY -76.374403645336 Magnitude (Debye) : 1.96081 O -0.776494 -0.093935 0.673541 H -0.923642 -0.843557 0.095365 H -1.709323 0.125528 0.959545 Water-30water-NPT-pos-1_07920 FINAL SINGLE POINT ENERGY -76.374756023234 Magnitude (Debye) : 1.91777 O -0.780563 -0.096305 0.673182 H -0.909955 -0.853044 0.096617 H -1.699738 0.149679 0.967411 Water-30water-NPT-pos-1_07921 FINAL SINGLE POINT ENERGY -76.375237160705 Magnitude (Debye) : 1.86896 O -0.785223 -0.098536 0.673161 H -0.897192 -0.863427 0.097017 H -1.679838 0.172838 0.972414 Water-30water-NPT-pos-1_07922 FINAL SINGLE POINT ENERGY -76.375152933001 Magnitude (Debye) : 1.81840 O -0.790071 -0.100740 0.673328 H -0.886512 -0.872864 0.098316 H -1.654755 0.194884 0.975272 Water-30water-NPT-pos-1_07923 FINAL SINGLE POINT ENERGY -76.374328802063 Magnitude (Debye) : 1.77102 O -0.794563 -0.103091 0.673481 H -0.878988 -0.879760 0.101992 H -1.631893 0.216879 0.977708 Water-30water-NPT-pos-1_07924 FINAL SINGLE POINT ENERGY -76.373449382089 Magnitude (Debye) : 1.73182 O -0.798202 -0.105713 0.673468 H -0.875637 -0.883588 0.108623 H -1.617975 0.240299 0.981498 Water-30water-NPT-pos-1_07925 FINAL SINGLE POINT ENERGY -76.372935209564 Magnitude (Debye) : 1.70502 O -0.800778 -0.108561 0.673294 H -0.877416 -0.885260 0.117638 H -1.615247 0.265411 0.987024 Water-30water-NPT-pos-1_07926 FINAL SINGLE POINT ENERGY -76.372355327213 Magnitude (Debye) : 1.69320 O -0.802449 -0.111370 0.673145 H -0.885183 -0.886864 0.127570 H -1.620323 0.290261 0.992690 Water-30water-NPT-pos-1_07927 FINAL SINGLE POINT ENERGY -76.371654991181 Magnitude (Debye) : 1.69622 O -0.803564 -0.113778 0.673277 H -0.899609 -0.890668 0.136823 H -1.627042 0.311568 0.995952 Water-30water-NPT-pos-1_07928 FINAL SINGLE POINT ENERGY -76.371512475731 Magnitude (Debye) : 1.71158 O -0.804447 -0.115523 0.673865 H -0.921005 -0.897732 0.144671 H -1.630077 0.326465 0.994758 Water-30water-NPT-pos-1_07929 FINAL SINGLE POINT ENERGY -76.372312372168 Magnitude (Debye) : 1.73628 O -0.805291 -0.116574 0.674914 H -0.949093 -0.907037 0.151828 H -1.626813 0.333654 0.988327 Water-30water-NPT-pos-1_07930 FINAL SINGLE POINT ENERGY -76.373633267056 Magnitude (Debye) : 1.76793 O -0.806135 -0.117134 0.676270 H -0.982874 -0.915884 0.160069 H -1.617800 0.333858 0.977326 Water-30water-NPT-pos-1_07931 FINAL SINGLE POINT ENERGY -76.374728295331 Magnitude (Debye) : 1.80460 O -0.806867 -0.117555 0.677690 H -1.020720 -0.921255 0.171234 H -1.606534 0.329810 0.963723 Water-30water-NPT-pos-1_07932 FINAL SINGLE POINT ENERGY -76.375297434977 Magnitude (Debye) : 1.84474 O -0.807271 -0.118212 0.678928 H -1.060713 -0.921177 0.186327 H -1.598383 0.325681 0.950272 Water-30water-NPT-pos-1_07933 FINAL SINGLE POINT ENERGY -76.375682036427 Magnitude (Debye) : 1.88721 O -0.807158 -0.119364 0.679827 H -1.101059 -0.915497 0.205101 H -1.598054 0.325577 0.939487 Water-30water-NPT-pos-1_07934 FINAL SINGLE POINT ENERGY -76.375948691198 Magnitude (Debye) : 1.93072 O -0.806559 -0.121023 0.680392 H -1.140439 -0.905965 0.226162 H -1.606328 0.331555 0.932485 Water-30water-NPT-pos-1_07935 FINAL SINGLE POINT ENERGY -76.375569758052 Magnitude (Debye) : 1.97268 O -0.805771 -0.122947 0.680769 H -1.178152 -0.895575 0.247513 H -1.619032 0.342870 0.928737 Water-30water-NPT-pos-1_07936 FINAL SINGLE POINT ENERGY -76.374519225424 Magnitude (Debye) : 2.00904 O -0.805228 -0.124798 0.681148 H -1.213865 -0.887308 0.267366 H -1.629521 0.357164 0.926925 Water-30water-NPT-pos-1_07937 FINAL SINGLE POINT ENERGY -76.373526361129 Magnitude (Debye) : 2.03541 O -0.805326 -0.126329 0.681656 H -1.247036 -0.882817 0.284854 H -1.631976 0.372165 0.925903 Water-30water-NPT-pos-1_07938 FINAL SINGLE POINT ENERGY -76.373226318083 Magnitude (Debye) : 2.04835 O -0.806330 -0.127482 0.682313 H -1.276508 -0.881877 0.300204 H -1.623253 0.386665 0.925149 Water-30water-NPT-pos-1_07939 FINAL SINGLE POINT ENERGY -76.373643455319 Magnitude (Debye) : 2.04605 O -0.808335 -0.128377 0.683057 H -1.300701 -0.882925 0.314319 H -1.603388 0.400871 0.924853 Water-30water-NPT-pos-1_07940 FINAL SINGLE POINT ENERGY -76.374354156421 Magnitude (Debye) : 2.02874 O -0.811231 -0.129239 0.683777 H -1.318257 -0.884145 0.328145 H -1.575390 0.416457 0.925853 Water-30water-NPT-pos-1_07941 FINAL SINGLE POINT ENERGY -76.375000926199 Magnitude (Debye) : 1.99881 O -0.814717 -0.130326 0.684362 H -1.328713 -0.884399 0.342209 H -1.544322 0.436218 0.929436 Water-30water-NPT-pos-1_07942 FINAL SINGLE POINT ENERGY -76.375615905461 Magnitude (Debye) : 1.96036 O -0.818413 -0.131812 0.684744 H -1.332892 -0.883710 0.356435 H -1.515228 0.462843 0.936779 Water-30water-NPT-pos-1_07943 FINAL SINGLE POINT ENERGY -76.376081990957 Magnitude (Debye) : 1.91795 O -0.822031 -0.133658 0.684951 H -1.332902 -0.883272 0.370230 H -1.490473 0.496785 0.948080 Water-30water-NPT-pos-1_07944 FINAL SINGLE POINT ENERGY -76.375842269955 Magnitude (Debye) : 1.87524 O -0.825467 -0.135555 0.685118 H -1.331637 -0.884921 0.382804 H -1.468744 0.534880 0.962028 Water-30water-NPT-pos-1_07945 FINAL SINGLE POINT ENERGY -76.374764475821 Magnitude (Debye) : 1.83421 O -0.828752 -0.137062 0.685425 H -1.331823 -0.890058 0.393670 H -1.446828 0.571438 0.976300 Water-30water-NPT-pos-1_07946 FINAL SINGLE POINT ENERGY -76.373483333218 Magnitude (Debye) : 1.79546 O -0.831956 -0.137839 0.686003 H -1.335014 -0.898464 0.403074 H -1.422144 0.600782 0.988610 Water-30water-NPT-pos-1_07947 FINAL SINGLE POINT ENERGY -76.372651048859 Magnitude (Debye) : 1.75952 O -0.835126 -0.137797 0.686879 H -1.341212 -0.907943 0.412030 H -1.394082 0.619285 0.997508 Water-30water-NPT-pos-1_07948 FINAL SINGLE POINT ENERGY -76.372367058892 Magnitude (Debye) : 1.72791 O -0.838246 -0.137110 0.687979 H -1.349364 -0.915202 0.421874 H -1.364178 0.626382 1.002784 Water-30water-NPT-pos-1_07949 FINAL SINGLE POINT ENERGY -76.372276459751 Magnitude (Debye) : 1.70329 O -0.841197 -0.136136 0.689155 H -1.358262 -0.917309 0.433680 H -1.335765 0.624858 1.005591 Water-30water-NPT-pos-1_07950 FINAL SINGLE POINT ENERGY -76.372123539122 Magnitude (Debye) : 1.68886 O -0.843750 -0.135311 0.690229 H -1.367294 -0.912878 0.447870 H -1.313231 0.620299 1.008238 Water-30water-NPT-pos-1_07951 FINAL SINGLE POINT ENERGY -76.372260528119 Magnitude (Debye) : 1.68782 O -0.845636 -0.134973 0.691047 H -1.376878 -0.902621 0.464121 H -1.300540 0.618921 1.013299 Water-30water-NPT-pos-1_07952 FINAL SINGLE POINT ENERGY -76.372945690200 Magnitude (Debye) : 1.70255 O -0.846668 -0.135149 0.691577 H -1.388511 -0.889167 0.481528 H -1.299219 0.623912 1.022069 Water-30water-NPT-pos-1_07953 FINAL SINGLE POINT ENERGY -76.373672994757 Magnitude (Debye) : 1.73285 O -0.846845 -0.135485 0.691937 H -1.404200 -0.875987 0.499029 H -1.307377 0.633228 1.033551 Water-30water-NPT-pos-1_07954 FINAL SINGLE POINT ENERGY -76.374059467591 Magnitude (Debye) : 1.77476 O -0.846345 -0.135483 0.692325 H -1.425200 -0.865572 0.515956 H -1.320923 0.641467 1.045159 Water-30water-NPT-pos-1_07955 FINAL SINGLE POINT ENERGY -76.374306420616 Magnitude (Debye) : 1.82218 O -0.845485 -0.134817 0.692898 H -1.450745 -0.857934 0.532344 H -1.335618 0.643505 1.054279 Water-30water-NPT-pos-1_07956 FINAL SINGLE POINT ENERGY -76.374664824598 Magnitude (Debye) : 1.86951 O -0.844646 -0.133470 0.693723 H -1.477918 -0.850834 0.548710 H -1.348394 0.636800 1.059323 Water-30water-NPT-pos-1_07957 FINAL SINGLE POINT ENERGY -76.375137330019 Magnitude (Debye) : 1.91253 O -0.844166 -0.131661 0.694785 H -1.502844 -0.841484 0.565526 H -1.357843 0.622046 1.060120 Water-30water-NPT-pos-1_07958 FINAL SINGLE POINT ENERGY -76.375455629907 Magnitude (Debye) : 1.94861 O -0.844234 -0.129723 0.696007 H -1.522219 -0.828240 0.582824 H -1.364320 0.602940 1.057904 Water-30water-NPT-pos-1_07959 FINAL SINGLE POINT ENERGY -76.375346446716 Magnitude (Debye) : 1.97678 O -0.844842 -0.127997 0.697280 H -1.534378 -0.811462 0.600106 H -1.369667 0.585286 1.054966 Water-30water-NPT-pos-1_07960 FINAL SINGLE POINT ENERGY -76.374947739294 Magnitude (Debye) : 1.99769 O -0.845813 -0.126699 0.698504 H -1.539777 -0.793593 0.616493 H -1.376161 0.575070 1.053756 Water-30water-NPT-pos-1_07961 FINAL SINGLE POINT ENERGY -76.374582829106 Magnitude (Debye) : 2.01268 O -0.846933 -0.125797 0.699664 H -1.540825 -0.778558 0.630998 H -1.384751 0.575752 1.055544 Water-30water-NPT-pos-1_07962 FINAL SINGLE POINT ENERGY -76.374308786426 Magnitude (Debye) : 2.02213 O -0.848090 -0.124980 0.700857 H -1.540823 -0.770435 0.642861 H -1.393872 0.586561 1.059571 Water-30water-NPT-pos-1_07963 FINAL SINGLE POINT ENERGY -76.374098914863 Magnitude (Debye) : 2.02469 O -0.849340 -0.123838 0.702244 H -1.542103 -0.771598 0.651811 H -1.400216 0.603409 1.063579 Water-30water-NPT-pos-1_07964 FINAL SINGLE POINT ENERGY -76.374041286265 Magnitude (Debye) : 2.01797 O -0.850888 -0.122104 0.703965 H -1.544511 -0.781362 0.658120 H -1.400620 0.621338 1.065119 Water-30water-NPT-pos-1_07965 FINAL SINGLE POINT ENERGY -76.374223310113 Magnitude (Debye) : 1.99997 O -0.852985 -0.119757 0.706089 H -1.545616 -0.796303 0.662426 H -1.393453 0.636511 1.062573 Water-30water-NPT-pos-1_07966 FINAL SINGLE POINT ENERGY -76.374698883196 Magnitude (Debye) : 1.97028 O -0.855799 -0.116980 0.708596 H -1.542401 -0.811953 0.665492 H -1.379083 0.647200 1.055557 Water-30water-NPT-pos-1_07967 FINAL SINGLE POINT ENERGY -76.375326037134 Magnitude (Debye) : 1.93047 O -0.859307 -0.114063 0.711394 H -1.532954 -0.824570 0.668018 H -1.359789 0.654099 1.044930 Water-30water-NPT-pos-1_07968 FINAL SINGLE POINT ENERGY -76.375718415082 Magnitude (Debye) : 1.88406 O -0.863276 -0.111319 0.714341 H -1.517337 -0.832269 0.670528 H -1.339275 0.660097 1.032512 Water-30water-NPT-pos-1_07969 FINAL SINGLE POINT ENERGY -76.375616834026 Magnitude (Debye) : 1.83627 O -0.867313 -0.108982 0.717287 H -1.497739 -0.835472 0.673313 H -1.321664 0.669146 1.020441 Water-30water-NPT-pos-1_07970 FINAL SINGLE POINT ENERGY -76.375083423260 Magnitude (Debye) : 1.79313 O -0.870989 -0.107077 0.720133 H -1.478029 -0.836730 0.676459 H -1.309994 0.683984 1.010178 Water-30water-NPT-pos-1_07971 FINAL SINGLE POINT ENERGY -76.374284076622 Magnitude (Debye) : 1.75995 O -0.873983 -0.105346 0.722877 H -1.462593 -0.839589 0.679943 H -1.305085 0.703909 1.001744 Water-30water-NPT-pos-1_07972 FINAL SINGLE POINT ENERGY -76.373413000376 Magnitude (Debye) : 1.73924 O -0.876181 -0.103391 0.725587 H -1.454510 -0.846434 0.683813 H -1.305791 0.724794 0.993943 Water-30water-NPT-pos-1_07973 FINAL SINGLE POINT ENERGY -76.372685761517 Magnitude (Debye) : 1.73067 O -0.877690 -0.100942 0.728332 H -1.454074 -0.856503 0.688295 H -1.310287 0.741353 0.985311 Water-30water-NPT-pos-1_07974 FINAL SINGLE POINT ENERGY -76.372301042615 Magnitude (Debye) : 1.73263 O -0.878754 -0.098001 0.731143 H -1.459005 -0.866043 0.693739 H -1.317177 0.749607 0.974895 Water-30water-NPT-pos-1_07975 FINAL SINGLE POINT ENERGY -76.372514531544 Magnitude (Debye) : 1.74363 O -0.879624 -0.094781 0.734003 H -1.466074 -0.870484 0.700441 H -1.325967 0.748192 0.962541 Water-30water-NPT-pos-1_07976 FINAL SINGLE POINT ENERGY -76.373373931991 Magnitude (Debye) : 1.76246 O -0.880456 -0.091584 0.736867 H -1.472701 -0.866716 0.708480 H -1.337139 0.738632 0.948850 Water-30water-NPT-pos-1_07977 FINAL SINGLE POINT ENERGY -76.374520837709 Magnitude (Debye) : 1.78828 O -0.881260 -0.088690 0.739676 H -1.477815 -0.854311 0.717683 H -1.351961 0.724810 0.934927 Water-30water-NPT-pos-1_07978 FINAL SINGLE POINT ENERGY -76.375459351091 Magnitude (Debye) : 1.82082 O -0.881924 -0.086253 0.742381 H -1.482110 -0.835738 0.727694 H -1.371929 0.711531 0.921926 Water-30water-NPT-pos-1_07979 FINAL SINGLE POINT ENERGY -76.375920508562 Magnitude (Debye) : 1.85994 O -0.882299 -0.084207 0.744965 H -1.487728 -0.815698 0.738103 H -1.397696 0.702324 0.910519 Water-30water-NPT-pos-1_07980 FINAL SINGLE POINT ENERGY -76.375904827971 Magnitude (Debye) : 1.90437 O -0.882329 -0.082269 0.747452 H -1.497155 -0.799366 0.748608 H -1.428019 0.697722 0.900628 Water-30water-NPT-pos-1_07981 FINAL SINGLE POINT ENERGY -76.375484496486 Magnitude (Debye) : 1.95060 O -0.882168 -0.080105 0.749891 H -1.511373 -0.789929 0.759086 H -1.459757 0.695497 0.891640 Water-30water-NPT-pos-1_07982 FINAL SINGLE POINT ENERGY -76.374680021714 Magnitude (Debye) : 1.99339 O -0.882190 -0.077550 0.752331 H -1.528550 -0.787091 0.769521 H -1.488980 0.692504 0.882896 Water-30water-NPT-pos-1_07983 FINAL SINGLE POINT ENERGY -76.373713756324 Magnitude (Debye) : 2.02749 O -0.882867 -0.074656 0.754798 H -1.544645 -0.787930 0.779898 H -1.512316 0.686495 0.874046 Water-30water-NPT-pos-1_07984 FINAL SINGLE POINT ENERGY -76.373099247490 Magnitude (Debye) : 2.04899 O -0.884590 -0.071617 0.757302 H -1.555353 -0.789087 0.790162 H -1.527846 0.677001 0.865140 Water-30water-NPT-pos-1_07985 FINAL SINGLE POINT ENERGY -76.373180258804 Magnitude (Debye) : 2.05597 O -0.887540 -0.068668 0.759832 H -1.557810 -0.788497 0.800271 H -1.535505 0.665465 0.856569 Water-30water-NPT-pos-1_07986 FINAL SINGLE POINT ENERGY -76.373757580050 Magnitude (Debye) : 2.04874 O -0.891644 -0.066019 0.762362 H -1.551403 -0.786121 0.810249 H -1.537067 0.654928 0.848934 Water-30water-NPT-pos-1_07987 FINAL SINGLE POINT ENERGY -76.374376100372 Magnitude (Debye) : 2.02982 O -0.896599 -0.063806 0.764855 H -1.537850 -0.783957 0.820250 H -1.535614 0.649222 0.842876 Water-30water-NPT-pos-1_07988 FINAL SINGLE POINT ENERGY -76.374874411194 Magnitude (Debye) : 2.00341 O -0.901980 -0.062034 0.767274 H -1.520643 -0.785432 0.830574 H -1.534324 0.651493 0.838907 Water-30water-NPT-pos-1_07989 FINAL SINGLE POINT ENERGY -76.375390003472 Magnitude (Debye) : 1.97382 O -0.907432 -0.060555 0.769586 H -1.503687 -0.793957 0.841621 H -1.534943 0.662448 0.837274 Water-30water-NPT-pos-1_07990 FINAL SINGLE POINT ENERGY -76.375784121572 Magnitude (Debye) : 1.94368 O -0.912820 -0.059150 0.771776 H -1.489446 -0.810801 0.853707 H -1.537071 0.679580 0.837974 Water-30water-NPT-pos-1_07991 FINAL SINGLE POINT ENERGY -76.375599078855 Magnitude (Debye) : 1.91336 O -0.918259 -0.057687 0.773853 H -1.477843 -0.833674 0.866857 H -1.538940 0.698190 0.840892 Water-30water-NPT-pos-1_07992 FINAL SINGLE POINT ENERGY -76.374792555127 Magnitude (Debye) : 1.88243 O -0.923965 -0.056188 0.775841 H -1.466987 -0.857532 0.880780 H -1.538845 0.713378 0.845932 Water-30water-NPT-pos-1_07993 FINAL SINGLE POINT ENERGY -76.374000275664 Magnitude (Debye) : 1.85120 O -0.930101 -0.054792 0.777762 H -1.454871 -0.876928 0.895058 H -1.536164 0.721682 0.853090 Water-30water-NPT-pos-1_07994 FINAL SINGLE POINT ENERGY -76.373821551553 Magnitude (Debye) : 1.82131 O -0.936674 -0.053671 0.779624 H -1.440592 -0.888097 0.909373 H -1.531705 0.721889 0.862482 Water-30water-NPT-pos-1_07995 FINAL SINGLE POINT ENERGY -76.374201322412 Magnitude (Debye) : 1.79566 O -0.943514 -0.052970 0.781409 H -1.424743 -0.890030 0.923683 H -1.527631 0.715158 0.874374 Water-30water-NPT-pos-1_07996 FINAL SINGLE POINT ENERGY -76.374600992277 Magnitude (Debye) : 1.77828 O -0.950311 -0.052761 0.783063 H -1.409289 -0.884745 0.938327 H -1.527005 0.704539 0.889181 Water-30water-NPT-pos-1_07997 FINAL SINGLE POINT ENERGY -76.374716086304 Magnitude (Debye) : 1.77375 O -0.956692 -0.052989 0.784499 H -1.397091 -0.876796 0.954075 H -1.532878 0.693689 0.907394 Water-30water-NPT-pos-1_07998 FINAL SINGLE POINT ENERGY -76.374867109767 Magnitude (Debye) : 1.78563 O -0.962373 -0.053461 0.785624 H -1.390956 -0.871596 0.971946 H -1.546964 0.684934 0.929331 Water-30water-NPT-pos-1_07999 FINAL SINGLE POINT ENERGY -76.375278722164 Magnitude (Debye) : 1.81411 O -0.967304 -0.053936 0.786399 H -1.392253 -0.872563 0.992663 H -1.568625 0.677853 0.954790 Water-30water-NPT-pos-1_08000 FINAL SINGLE POINT ENERGY -76.375467062822 Magnitude (Debye) : 1.85531 O -0.971722 -0.054286 0.786887 H -1.399948 -0.878931 1.015998 H -1.595044 0.669700 0.982865 Water-30water-NPT-pos-1_08001 FINAL SINGLE POINT ENERGY -76.374994539572 Magnitude (Debye) : 1.90286 O -0.976042 -0.054565 0.787251 H -1.411035 -0.886499 1.040644 H -1.622425 0.657244 1.012099 Water-30water-NPT-pos-1_08002 FINAL SINGLE POINT ENERGY -76.374210920151 Magnitude (Debye) : 1.95036 O -0.980694 -0.054938 0.787699 H -1.421943 -0.890462 1.064747 H -1.647261 0.638439 1.040862 Water-30water-NPT-pos-1_08003 FINAL SINGLE POINT ENERGY -76.373757997821 Magnitude (Debye) : 1.99269 O -0.985990 -0.055573 0.788417 H -1.429778 -0.887810 1.086594 H -1.667159 0.613187 1.067750 Water-30water-NPT-pos-1_08004 FINAL SINGLE POINT ENERGY -76.373765783599 Magnitude (Debye) : 2.02653 O -0.992063 -0.056587 0.789521 H -1.432955 -0.878357 1.105092 H -1.681296 0.583350 1.091916 Water-30water-NPT-pos-1_08005 FINAL SINGLE POINT ENERGY -76.373701552035 Magnitude (Debye) : 2.05061 O -0.998844 -0.058012 0.791024 H -1.431345 -0.864826 1.120036 H -1.690534 0.552381 1.113250 Water-30water-NPT-pos-1_08006 FINAL SINGLE POINT ENERGY -76.373080552007 Magnitude (Debye) : 2.06577 O -1.006094 -0.059788 0.792830 H -1.426116 -0.852276 1.132180 H -1.697093 0.524599 1.132342 Water-30water-NPT-pos-1_08007 FINAL SINGLE POINT ENERGY -76.372268914899 Magnitude (Debye) : 2.07421 O -1.013500 -0.061780 0.794782 H -1.419103 -0.846637 1.142922 H -1.703632 0.504031 1.150111 Water-30water-NPT-pos-1_08008 FINAL SINGLE POINT ENERGY -76.372118954379 Magnitude (Debye) : 2.07769 O -1.020836 -0.063858 0.796761 H -1.411669 -0.852157 1.153380 H -1.711851 0.493034 1.167146 Water-30water-NPT-pos-1_08009 FINAL SINGLE POINT ENERGY -76.372666750185 Magnitude (Debye) : 2.07572 O -1.028099 -0.065995 0.798784 H -1.403705 -0.868946 1.163359 H -1.721455 0.491458 1.183116 Water-30water-NPT-pos-1_08010 FINAL SINGLE POINT ENERGY -76.373170081847 Magnitude (Debye) : 2.06567 O -1.035472 -0.068291 0.801012 H -1.393814 -0.892871 1.171230 H -1.730401 0.496949 1.196807 Water-30water-NPT-pos-1_08011 FINAL SINGLE POINT ENERGY -76.373364486163 Magnitude (Debye) : 2.04472 O -1.043184 -0.070907 0.803648 H -1.380502 -0.917894 1.174910 H -1.736165 0.506130 1.206763 Water-30water-NPT-pos-1_08012 FINAL SINGLE POINT ENERGY -76.373695005715 Magnitude (Debye) : 2.01159 O -1.051365 -0.073970 0.806827 H -1.363191 -0.938708 1.172975 H -1.737021 0.515834 1.211992 Water-30water-NPT-pos-1_08013 FINAL SINGLE POINT ENERGY -76.374491835029 Magnitude (Debye) : 1.96719 O -1.059982 -0.077523 0.810555 H -1.342553 -0.952349 1.165235 H -1.732741 0.523879 1.212398 Water-30water-NPT-pos-1_08014 FINAL SINGLE POINT ENERGY -76.375415222856 Magnitude (Debye) : 1.91466 O -1.068838 -0.081503 0.814693 H -1.320348 -0.958860 1.152834 H -1.724716 0.529415 1.208892 Water-30water-NPT-pos-1_08015 FINAL SINGLE POINT ENERGY -76.375735704793 Magnitude (Debye) : 1.85919 O -1.077608 -0.085743 0.818980 H -1.299032 -0.961265 1.138031 H -1.715653 0.532908 1.203230 Water-30water-NPT-pos-1_08016 FINAL SINGLE POINT ENERGY -76.375224972557 Magnitude (Debye) : 1.80752 O -1.085918 -0.090005 0.823094 H -1.281193 -0.964600 1.123638 H -1.708883 0.535695 1.197589 Water-30water-NPT-pos-1_08017 FINAL SINGLE POINT ENERGY -76.374450163595 Magnitude (Debye) : 1.76634 O -1.093457 -0.094073 0.826759 H -1.268878 -0.973536 1.112060 H -1.707301 0.539066 1.193893 Water-30water-NPT-pos-1_08018 FINAL SINGLE POINT ENERGY -76.373877748453 Magnitude (Debye) : 1.74009 O -1.100075 -0.097870 0.829843 H -1.263089 -0.989345 1.104332 H -1.712298 0.543131 1.193138 Water-30water-NPT-pos-1_08019 FINAL SINGLE POINT ENERGY -76.373301835413 Magnitude (Debye) : 1.72966 O -1.105807 -0.101496 0.832383 H -1.263816 -1.008819 1.099968 H -1.723340 0.546324 1.195107 Water-30water-NPT-pos-1_08020 FINAL SINGLE POINT ENERGY -76.372619367071 Magnitude (Debye) : 1.73328 O -1.110815 -0.105136 0.834527 H -1.270477 -1.026354 1.097708 H -1.738493 0.546008 1.198696 Water-30water-NPT-pos-1_08021 FINAL SINGLE POINT ENERGY -76.372311975266 Magnitude (Debye) : 1.74822 O -1.115303 -0.108941 0.836436 H -1.282320 -1.037010 1.096391 H -1.755437 0.539697 1.202519 Water-30water-NPT-pos-1_08022 FINAL SINGLE POINT ENERGY -76.372846485245 Magnitude (Debye) : 1.77200 O -1.119441 -0.112972 0.838230 H -1.298631 -1.038453 1.095393 H -1.772314 0.526041 1.205429 Water-30water-NPT-pos-1_08023 FINAL SINGLE POINT ENERGY -76.374055410862 Magnitude (Debye) : 1.80268 O -1.123334 -0.117186 0.839960 H -1.318846 -1.031561 1.094726 H -1.788183 0.505270 1.206810 Water-30water-NPT-pos-1_08024 FINAL SINGLE POINT ENERGY -76.375252052488 Magnitude (Debye) : 1.83902 O -1.126992 -0.121460 0.841604 H -1.342607 -1.020081 1.094936 H -1.803162 0.479161 1.206679 Water-30water-NPT-pos-1_08025 FINAL SINGLE POINT ENERGY -76.375886802243 Magnitude (Debye) : 1.88031 O -1.130354 -0.125646 0.843094 H -1.369710 -1.009357 1.096806 H -1.818283 0.450659 1.205600 Water-30water-NPT-pos-1_08026 FINAL SINGLE POINT ENERGY -76.375956669214 Magnitude (Debye) : 1.92564 O -1.133341 -0.129672 0.844369 H -1.399753 -1.003990 1.100799 H -1.834943 0.423141 1.204374 Water-30water-NPT-pos-1_08027 FINAL SINGLE POINT ENERGY -76.375595197476 Magnitude (Debye) : 1.97268 O -1.135962 -0.133628 0.845442 H -1.431541 -1.005449 1.106478 H -1.853973 0.399446 1.203527 Water-30water-NPT-pos-1_08028 FINAL SINGLE POINT ENERGY -76.374735609447 Magnitude (Debye) : 2.01705 O -1.138378 -0.137747 0.846424 H -1.462806 -1.011590 1.112422 H -1.874747 0.381128 1.202875 Water-30water-NPT-pos-1_08029 FINAL SINGLE POINT ENERGY -76.373492909202 Magnitude (Debye) : 2.05331 O -1.140886 -0.142288 0.847495 H -1.490673 -1.018486 1.116795 H -1.895047 0.368385 1.201484 Water-30water-NPT-pos-1_08030 FINAL SINGLE POINT ENERGY -76.372412980244 Magnitude (Debye) : 2.07669 O -1.143816 -0.147420 0.848833 H -1.512549 -1.022765 1.118081 H -1.911869 0.360622 1.198103 Water-30water-NPT-pos-1_08031 FINAL SINGLE POINT ENERGY -76.372094188547 Magnitude (Debye) : 2.08422 O -1.147412 -0.153179 0.850549 H -1.526858 -1.023036 1.115532 H -1.922602 0.357121 1.191708 Water-30water-NPT-pos-1_08032 FINAL SINGLE POINT ENERGY -76.372622533946 Magnitude (Debye) : 2.07517 O -1.151755 -0.159468 0.852659 H -1.533434 -1.020313 1.109324 H -1.925898 0.357474 1.181877 Water-30water-NPT-pos-1_08033 FINAL SINGLE POINT ENERGY -76.373602929847 Magnitude (Debye) : 2.05101 O -1.156733 -0.166080 0.855078 H -1.533560 -1.017780 1.100480 H -1.922051 0.361728 1.168921 Water-30water-NPT-pos-1_08034 FINAL SINGLE POINT ENERGY -76.374581779749 Magnitude (Debye) : 2.01523 O -1.162073 -0.172758 0.857654 H -1.529579 -1.019819 1.090540 H -1.912869 0.370309 1.153804 Water-30water-NPT-pos-1_08035 FINAL SINGLE POINT ENERGY -76.375431970486 Magnitude (Debye) : 1.97242 O -1.167441 -0.179297 0.860219 H -1.523994 -1.030050 1.080953 H -1.901075 0.383729 1.137859 Water-30water-NPT-pos-1_08036 FINAL SINGLE POINT ENERGY -76.376016452596 Magnitude (Debye) : 1.92666 O -1.172571 -0.185658 0.862660 H -1.518402 -1.048991 1.072430 H -1.889282 0.402011 1.122353 Water-30water-NPT-pos-1_08037 FINAL SINGLE POINT ENERGY -76.375907813041 Magnitude (Debye) : 1.88041 O -1.177350 -0.191975 0.864947 H -1.513114 -1.073252 1.064795 H -1.878954 0.424029 1.108074 Water-30water-NPT-pos-1_08038 FINAL SINGLE POINT ENERGY -76.374927914712 Magnitude (Debye) : 1.83480 O -1.181806 -0.198436 0.867108 H -1.507758 -1.097203 1.057441 H -1.870010 0.447240 1.095212 Water-30water-NPT-pos-1_08039 FINAL SINGLE POINT ENERGY -76.373517791408 Magnitude (Debye) : 1.79080 O -1.186016 -0.205142 0.869177 H -1.502131 -1.115637 1.049903 H -1.861362 0.468185 1.083570 Water-30water-NPT-pos-1_08040 FINAL SINGLE POINT ENERGY -76.372390977095 Magnitude (Debye) : 1.75011 O -1.190023 -0.212058 0.871168 H -1.496657 -1.125635 1.042179 H -1.851912 0.483529 1.072913 Water-30water-NPT-pos-1_08041 FINAL SINGLE POINT ENERGY -76.371902432967 Magnitude (Debye) : 1.71535 O -1.193778 -0.219025 0.873049 H -1.492451 -1.127312 1.034758 H -1.841346 0.491055 1.063214 Water-30water-NPT-pos-1_08042 FINAL SINGLE POINT ENERGY -76.371862946901 Magnitude (Debye) : 1.68984 O -1.197123 -0.225814 0.874751 H -1.491174 -1.123688 1.028508 H -1.830497 0.490281 1.054737 Water-30water-NPT-pos-1_08043 FINAL SINGLE POINT ENERGY -76.371976117563 Magnitude (Debye) : 1.67723 O -1.199813 -0.232197 0.876181 H -1.494694 -1.119651 1.024435 H -1.821334 0.482617 1.048021 Water-30water-NPT-pos-1_08044 FINAL SINGLE POINT ENERGY -76.372294452493 Magnitude (Debye) : 1.68081 O -1.201587 -0.238063 0.877252 H -1.504468 -1.119752 1.023326 H -1.816578 0.470975 1.043766 Water-30water-NPT-pos-1_08045 FINAL SINGLE POINT ENERGY -76.372963983162 Magnitude (Debye) : 1.70199 O -1.202266 -0.243515 0.877922 H -1.520772 -1.125584 1.025366 H -1.818807 0.458615 1.042591 Water-30water-NPT-pos-1_08046 FINAL SINGLE POINT ENERGY -76.373771515904 Magnitude (Debye) : 1.73883 O -1.201866 -0.248817 0.878216 H -1.542317 -1.134811 1.030019 H -1.829145 0.447493 1.044702 Water-30water-NPT-pos-1_08047 FINAL SINGLE POINT ENERGY -76.374319080208 Magnitude (Debye) : 1.78628 O -1.200619 -0.254229 0.878225 H -1.566649 -1.142838 1.036269 H -1.846318 0.437196 1.049652 Water-30water-NPT-pos-1_08048 FINAL SINGLE POINT ENERGY -76.374516598478 Magnitude (Debye) : 1.83812 O -1.198907 -0.259866 0.878074 H -1.590982 -1.145464 1.043035 H -1.866942 0.425487 1.056418 Water-30water-NPT-pos-1_08049 FINAL SINGLE POINT ENERGY -76.374647210425 Magnitude (Debye) : 1.88870 O -1.197132 -0.265699 0.877891 H -1.612940 -1.140639 1.049463 H -1.886855 0.409950 1.063751 Water-30water-NPT-pos-1_08050 FINAL SINGLE POINT ENERGY -76.374936107516 Magnitude (Debye) : 1.93370 O -1.195600 -0.271606 0.877771 H -1.631033 -1.129056 1.055085 H -1.902538 0.389411 1.070550 Water-30water-NPT-pos-1_08051 FINAL SINGLE POINT ENERGY -76.375193860675 Magnitude (Debye) : 1.97048 O -1.194447 -0.277424 0.877759 H -1.644900 -1.113970 1.059884 H -1.912046 0.364597 1.076126 Water-30water-NPT-pos-1_08052 FINAL SINGLE POINT ENERGY -76.375049300502 Magnitude (Debye) : 1.99828 O -1.193623 -0.283002 0.877846 H -1.655201 -1.100337 1.064233 H -1.915439 0.338121 1.080360 Water-30water-NPT-pos-1_08053 FINAL SINGLE POINT ENERGY -76.374502920989 Magnitude (Debye) : 2.01791 O -1.192936 -0.288271 0.877982 H -1.662999 -1.093195 1.068650 H -1.914692 0.313991 1.083695 Water-30water-NPT-pos-1_08054 FINAL SINGLE POINT ENERGY -76.374017432106 Magnitude (Debye) : 2.03068 O -1.192171 -0.293316 0.878115 H -1.668721 -1.095536 1.073373 H -1.912864 0.296548 1.086938 Water-30water-NPT-pos-1_08055 FINAL SINGLE POINT ENERGY -76.373977246044 Magnitude (Debye) : 2.03675 O -1.191238 -0.298350 0.878231 H -1.671450 -1.106938 1.078048 H -1.912427 0.288836 1.090796 Water-30water-NPT-pos-1_08056 FINAL SINGLE POINT ENERGY -76.374233292200 Magnitude (Debye) : 2.03448 O -1.190244 -0.303603 0.878378 H -1.669271 -1.124071 1.081832 H -1.913587 0.291183 1.095370 Water-30water-NPT-pos-1_08057 FINAL SINGLE POINT ENERGY -76.374445369329 Magnitude (Debye) : 2.02136 O -1.189441 -0.309188 0.878646 H -1.660362 -1.142572 1.083828 H -1.914083 0.301087 1.100047 Water-30water-NPT-pos-1_08058 FINAL SINGLE POINT ENERGY -76.374598285629 Magnitude (Debye) : 1.99562 O -1.189076 -0.315070 0.879120 H -1.643943 -1.158897 1.083522 H -1.910645 0.314511 1.103878 Water-30water-NPT-pos-1_08059 FINAL SINGLE POINT ENERGY -76.374881213010 Magnitude (Debye) : 1.95724 O -1.189260 -0.321098 0.879837 H -1.620667 -1.171412 1.081009 H -1.900758 0.327488 1.106105 Water-30water-NPT-pos-1_08060 FINAL SINGLE POINT ENERGY -76.375246796143 Magnitude (Debye) : 1.90823 O -1.189915 -0.327054 0.880770 H -1.592534 -1.180761 1.077029 H -1.883709 0.337240 1.106501 Water-30water-NPT-pos-1_08061 FINAL SINGLE POINT ENERGY -76.375355175772 Magnitude (Debye) : 1.85252 O -1.190781 -0.332711 0.881820 H -1.562382 -1.189499 1.072799 H -1.860883 0.342741 1.105522 Water-30water-NPT-pos-1_08062 FINAL SINGLE POINT ENERGY -76.374932816419 Magnitude (Debye) : 1.79560 O -1.191485 -0.337924 0.882847 H -1.533055 -1.200779 1.069655 H -1.835526 0.344859 1.104280 Water-30water-NPT-pos-1_08063 FINAL SINGLE POINT ENERGY -76.374035823619 Magnitude (Debye) : 1.74374 O -1.191645 -0.342734 0.883699 H -1.506488 -1.216346 1.068582 H -1.811987 0.345950 1.104343 Water-30water-NPT-pos-1_08064 FINAL SINGLE POINT ENERGY -76.372945263558 Magnitude (Debye) : 1.70222 O -1.190982 -0.347375 0.884262 H -1.483294 -1.235085 1.069917 H -1.794302 0.348572 1.107272 Water-30water-NPT-pos-1_08065 FINAL SINGLE POINT ENERGY -76.371908581510 Magnitude (Debye) : 1.67383 O -1.189393 -0.352120 0.884488 H -1.463163 -1.253494 1.073447 H -1.784473 0.353582 1.113989 Water-30water-NPT-pos-1_08066 FINAL SINGLE POINT ENERGY -76.371037084197 Magnitude (Debye) : 1.65888 O -1.186959 -0.357094 0.884400 H -1.445586 -1.267634 1.078777 H -1.781679 0.359039 1.124363 Water-30water-NPT-pos-1_08067 FINAL SINGLE POINT ENERGY -76.370471012545 Magnitude (Debye) : 1.65642 O -1.183858 -0.362209 0.884064 H -1.430329 -1.274980 1.085666 H -1.783101 0.361085 1.137380 Water-30water-NPT-pos-1_08068 FINAL SINGLE POINT ENERGY -76.370498903897 Magnitude (Debye) : 1.66516 O -1.180272 -0.367238 0.883550 H -1.417539 -1.275358 1.094167 H -1.785532 0.355958 1.151705 Water-30water-NPT-pos-1_08069 FINAL SINGLE POINT ENERGY -76.371258361007 Magnitude (Debye) : 1.68369 O -1.176308 -0.371913 0.882895 H -1.407633 -1.270920 1.104631 H -1.786633 0.341596 1.166236 Water-30water-NPT-pos-1_08070 FINAL SINGLE POINT ENERGY -76.372554581543 Magnitude (Debye) : 1.71093 O -1.171980 -0.376029 0.882096 H -1.401039 -1.265266 1.117551 H -1.785594 0.318358 1.180475 Water-30water-NPT-pos-1_08071 FINAL SINGLE POINT ENERGY -76.373938897038 Magnitude (Debye) : 1.74618 O -1.167218 -0.379549 0.881108 H -1.397830 -1.261806 1.133232 H -1.783338 0.289031 1.194739 Water-30water-NPT-pos-1_08072 FINAL SINGLE POINT ENERGY -76.375003885257 Magnitude (Debye) : 1.78867 O -1.161912 -0.382662 0.879883 H -1.397374 -1.262043 1.151372 H -1.782183 0.258112 1.210112 Water-30water-NPT-pos-1_08073 FINAL SINGLE POINT ENERGY -76.375655898062 Magnitude (Debye) : 1.83616 O -1.155994 -0.385720 0.878408 H -1.398267 -1.264967 1.170842 H -1.784610 0.230153 1.227874 Water-30water-NPT-pos-1_08074 FINAL SINGLE POINT ENERGY -76.375967365800 Magnitude (Debye) : 1.88469 O -1.149523 -0.389041 0.876760 H -1.398667 -1.268059 1.189929 H -1.791343 0.207676 1.248461 Water-30water-NPT-pos-1_08075 FINAL SINGLE POINT ENERGY -76.375880108736 Magnitude (Debye) : 1.92930 O -1.142731 -0.392750 0.875114 H -1.396798 -1.268938 1.206896 H -1.800239 0.190273 1.270715 Water-30water-NPT-pos-1_08076 FINAL SINGLE POINT ENERGY -76.375418574454 Magnitude (Debye) : 1.96535 O -1.135937 -0.396774 0.873696 H -1.391353 -1.266588 1.220519 H -1.807196 0.175736 1.292221 Water-30water-NPT-pos-1_08077 FINAL SINGLE POINT ENERGY -76.374927365334 Magnitude (Debye) : 1.98954 O -1.129415 -0.400928 0.872695 H -1.381693 -1.261827 1.230381 H -1.808191 0.161916 1.310442 Water-30water-NPT-pos-1_08078 FINAL SINGLE POINT ENERGY -76.374743724025 Magnitude (Debye) : 2.00050 O -1.123304 -0.405000 0.872198 H -1.367843 -1.257097 1.236904 H -1.800873 0.147921 1.323753 Water-30water-NPT-pos-1_08079 FINAL SINGLE POINT ENERGY -76.374912364632 Magnitude (Debye) : 1.99886 O -1.117578 -0.408832 0.872169 H -1.350292 -1.255618 1.241075 H -1.785260 0.134478 1.331996 Water-30water-NPT-pos-1_08080 FINAL SINGLE POINT ENERGY -76.375231826561 Magnitude (Debye) : 1.98699 O -1.112071 -0.412396 0.872474 H -1.329626 -1.259982 1.243909 H -1.763726 0.123751 1.336628 Water-30water-NPT-pos-1_08081 FINAL SINGLE POINT ENERGY -76.375515422965 Magnitude (Debye) : 1.96815 O -1.106545 -0.415841 0.872932 H -1.306205 -1.270756 1.245872 H -1.740231 0.118683 1.340376 Water-30water-NPT-pos-1_08082 FINAL SINGLE POINT ENERGY -76.375781134953 Magnitude (Debye) : 1.94522 O -1.100784 -0.419443 0.873393 H -1.280161 -1.286011 1.246709 H -1.718619 0.121659 1.346144 Water-30water-NPT-pos-1_08083 FINAL SINGLE POINT ENERGY -76.375983732287 Magnitude (Debye) : 1.91967 O -1.094710 -0.423437 0.873812 H -1.251699 -1.302241 1.245819 H -1.700528 0.132842 1.355438 Water-30water-NPT-pos-1_08084 FINAL SINGLE POINT ENERGY -76.375811664563 Magnitude (Debye) : 1.89179 O -1.088403 -0.427870 0.874261 H -1.221378 -1.315945 1.242862 H -1.684563 0.149427 1.367508 Water-30water-NPT-pos-1_08085 FINAL SINGLE POINT ENERGY -76.375182701834 Magnitude (Debye) : 1.86192 O -1.082024 -0.432589 0.874859 H -1.190156 -1.324948 1.238166 H -1.667584 0.166710 1.380074 Water-30water-NPT-pos-1_08086 FINAL SINGLE POINT ENERGY -76.374474831084 Magnitude (Debye) : 1.83130 O -1.075704 -0.437319 0.875678 H -1.159223 -1.329013 1.232817 H -1.646719 0.180048 1.390836 Water-30water-NPT-pos-1_08087 FINAL SINGLE POINT ENERGY -76.374118254967 Magnitude (Debye) : 1.80222 O -1.069484 -0.441770 0.876688 H -1.129735 -1.329730 1.228446 H -1.620640 0.186376 1.398587 Water-30water-NPT-pos-1_08088 FINAL SINGLE POINT ENERGY -76.374175570628 Magnitude (Debye) : 1.77792 O -1.063301 -0.445735 0.877752 H -1.102587 -1.329708 1.226819 H -1.589945 0.184958 1.403718 Water-30water-NPT-pos-1_08089 FINAL SINGLE POINT ENERGY -76.374351956147 Magnitude (Debye) : 1.76239 O -1.057007 -0.449185 0.878652 H -1.078304 -1.331233 1.229298 H -1.557010 0.177533 1.408317 Water-30water-NPT-pos-1_08090 FINAL SINGLE POINT ENERGY -76.374404247332 Magnitude (Debye) : 1.75946 O -1.050402 -0.452318 0.879142 H -1.057098 -1.335010 1.236383 H -1.525303 0.167775 1.415800 Water-30water-NPT-pos-1_08091 FINAL SINGLE POINT ENERGY -76.374534071393 Magnitude (Debye) : 1.77109 O -1.043313 -0.455470 0.879031 H -1.039021 -1.339846 1.247626 H -1.498012 0.159652 1.429666 Water-30water-NPT-pos-1_08092 FINAL SINGLE POINT ENERGY -76.374961154318 Magnitude (Debye) : 1.79626 O -1.035684 -0.458910 0.878288 H -1.024078 -1.343513 1.261954 H -1.476321 0.154979 1.451459 Water-30water-NPT-pos-1_08093 FINAL SINGLE POINT ENERGY -76.375327446791 Magnitude (Debye) : 1.83154 O -1.027622 -0.462677 0.877101 H -1.012238 -1.344020 1.278146 H -1.458733 0.152154 1.479437 Water-30water-NPT-pos-1_08094 FINAL SINGLE POINT ENERGY -76.375293953181 Magnitude (Debye) : 1.87238 O -1.019329 -0.466604 0.875795 H -1.003383 -1.340506 1.295188 H -1.442225 0.147502 1.509399 Water-30water-NPT-pos-1_08095 FINAL SINGLE POINT ENERGY -76.375058273672 Magnitude (Debye) : 1.91436 O -1.011002 -0.470459 0.874704 H -0.997261 -1.333504 1.312426 H -1.423996 0.137732 1.536770 Water-30water-NPT-pos-1_08096 FINAL SINGLE POINT ENERGY -76.374955872364 Magnitude (Debye) : 1.95396 O -1.002770 -0.474058 0.874061 H -0.993485 -1.324693 1.329509 H -1.402537 0.121509 1.558267 Water-30water-NPT-pos-1_08097 FINAL SINGLE POINT ENERGY -76.374961303749 Magnitude (Debye) : 1.98901 O -0.994676 -0.477330 0.873970 H -0.991590 -1.316295 1.346173 H -1.377884 0.099883 1.572720 Water-30water-NPT-pos-1_08098 FINAL SINGLE POINT ENERGY -76.374685247941 Magnitude (Debye) : 2.01858 O -0.986680 -0.480357 0.874401 H -0.991095 -1.310328 1.361948 H -1.351482 0.076066 1.581299 Water-30water-NPT-pos-1_08099 FINAL SINGLE POINT ENERGY -76.373903886469 Magnitude (Debye) : 2.04266 O -0.978686 -0.483365 0.875226 H -0.991567 -1.307988 1.375955 H -1.325726 0.054684 1.587170 Water-30water-NPT-pos-1_08100 FINAL SINGLE POINT ENERGY -76.373008400486 Magnitude (Debye) : 2.06141 O -0.970585 -0.486646 0.876295 H -0.992675 -1.309454 1.386934 H -1.303057 0.040367 1.594164 Water-30water-NPT-pos-1_08101 FINAL SINGLE POINT ENERGY -76.372592195150 Magnitude (Debye) : 2.07424 O -0.962332 -0.490425 0.877562 H -0.994213 -1.314124 1.393570 H -1.284797 0.035829 1.604482 Water-30water-NPT-pos-1_08102 FINAL SINGLE POINT ENERGY -76.372641581521 Magnitude (Debye) : 2.07952 O -0.953978 -0.494745 0.879158 H -0.996105 -1.321063 1.394913 H -1.270464 0.040619 1.616998 Water-30water-NPT-pos-1_08103 FINAL SINGLE POINT ENERGY -76.372807050864 Magnitude (Debye) : 2.07518 O -0.945642 -0.499474 0.881333 H -0.998390 -1.329448 1.390692 H -1.258234 0.051653 1.627933 Water-30water-NPT-pos-1_08104 FINAL SINGLE POINT ENERGY -76.373075478836 Magnitude (Debye) : 2.05991 O -0.937450 -0.504393 0.884313 H -1.001209 -1.338846 1.381410 H -1.246043 0.064934 1.633150 Water-30water-NPT-pos-1_08105 FINAL SINGLE POINT ENERGY -76.373696147111 Magnitude (Debye) : 2.03383 O -0.929484 -0.509292 0.888189 H -1.004800 -1.349258 1.368211 H -1.232441 0.077077 1.630063 Water-30water-NPT-pos-1_08106 FINAL SINGLE POINT ENERGY -76.374682096552 Magnitude (Debye) : 1.99864 O -0.921762 -0.514040 0.892889 H -1.009474 -1.360913 1.352579 H -1.216979 0.086149 1.618464 Water-30water-NPT-pos-1_08107 FINAL SINGLE POINT ENERGY -76.375627378263 Magnitude (Debye) : 1.95755 O -0.914242 -0.518633 0.898190 H -1.015568 -1.373889 1.335974 H -1.200262 0.092036 1.600588 Water-30water-NPT-pos-1_08108 FINAL SINGLE POINT ENERGY -76.376026662352 Magnitude (Debye) : 1.91497 O -0.906824 -0.523213 0.903764 H -1.023375 -1.387752 1.319566 H -1.183781 0.096419 1.580663 Water-30water-NPT-pos-1_08109 FINAL SINGLE POINT ENERGY -76.375836126049 Magnitude (Debye) : 1.87580 O -0.899385 -0.528035 0.909248 H -1.033071 -1.401465 1.304181 H -1.169421 0.102050 1.563740 Water-30water-NPT-pos-1_08110 FINAL SINGLE POINT ENERGY -76.375498416083 Magnitude (Debye) : 1.84416 O -0.891833 -0.533335 0.914370 H -1.044694 -1.413659 1.290439 H -1.158623 0.111004 1.553667 Water-30water-NPT-pos-1_08111 FINAL SINGLE POINT ENERGY -76.375234841825 Magnitude (Debye) : 1.82251 O -0.884153 -0.539175 0.919043 H -1.058184 -1.423120 1.278935 H -1.151585 0.122725 1.551237 Water-30water-NPT-pos-1_08112 FINAL SINGLE POINT ENERGY -76.374887148315 Magnitude (Debye) : 1.81159 O -0.876403 -0.545396 0.923362 H -1.073442 -1.429215 1.270303 H -1.147223 0.133765 1.554199 Water-30water-NPT-pos-1_08113 FINAL SINGLE POINT ENERGY -76.374536123285 Magnitude (Debye) : 1.81082 O -0.868674 -0.551725 0.927491 H -1.090363 -1.432001 1.265141 H -1.143904 0.139623 1.559110 Water-30water-NPT-pos-1_08114 FINAL SINGLE POINT ENERGY -76.374542025275 Magnitude (Debye) : 1.81898 O -0.861038 -0.557926 0.931562 H -1.108831 -1.432047 1.263834 H -1.140278 0.136956 1.563242 Water-30water-NPT-pos-1_08115 FINAL SINGLE POINT ENERGY -76.375030084950 Magnitude (Debye) : 1.83480 O -0.853530 -0.563899 0.935627 H -1.128658 -1.430080 1.266396 H -1.135740 0.124843 1.565582 Water-30water-NPT-pos-1_08116 FINAL SINGLE POINT ENERGY -76.375632637056 Magnitude (Debye) : 1.85732 O -0.846145 -0.569725 0.939649 H -1.149489 -1.426693 1.272379 H -1.130569 0.105093 1.567068 Water-30water-NPT-pos-1_08117 FINAL SINGLE POINT ENERGY -76.375883286949 Magnitude (Debye) : 1.88573 O -0.838851 -0.575634 0.943524 H -1.170726 -1.422220 1.280882 H -1.125781 0.081743 1.570257 Water-30water-NPT-pos-1_08118 FINAL SINGLE POINT ENERGY -76.375755839409 Magnitude (Debye) : 1.91893 O -0.831619 -0.581915 0.947131 H -1.191553 -1.416847 1.290694 H -1.122620 0.059639 1.578253 Water-30water-NPT-pos-1_08119 FINAL SINGLE POINT ENERGY -76.375537292644 Magnitude (Debye) : 1.95497 O -0.824467 -0.588764 0.950440 H -1.211084 -1.410839 1.300522 H -1.121673 0.042218 1.592846 Water-30water-NPT-pos-1_08120 FINAL SINGLE POINT ENERGY -76.375199727959 Magnitude (Debye) : 1.99067 O -0.817493 -0.596164 0.953587 H -1.228547 -1.404741 1.309210 H -1.122145 0.029878 1.612959 Water-30water-NPT-pos-1_08121 FINAL SINGLE POINT ENERGY -76.374526291409 Magnitude (Debye) : 2.02206 O -0.810853 -0.603914 0.956842 H -1.243423 -1.399398 1.315874 H -1.122030 0.020443 1.634966 Water-30water-NPT-pos-1_08122 FINAL SINGLE POINT ENERGY -76.373700409269 Magnitude (Debye) : 2.04535 O -0.804701 -0.611757 0.960496 H -1.255481 -1.395824 1.319932 H -1.119051 0.011079 1.654599 Water-30water-NPT-pos-1_08123 FINAL SINGLE POINT ENERGY -76.373202741267 Magnitude (Debye) : 2.05794 O -0.799133 -0.619491 0.964750 H -1.264727 -1.394996 1.321051 H -1.111539 -0.000074 1.668745 Water-30water-NPT-pos-1_08124 FINAL SINGLE POINT ENERGY -76.373301064350 Magnitude (Debye) : 2.05874 O -0.794178 -0.627035 0.969675 H -1.271304 -1.397634 1.319073 H -1.098873 -0.013224 1.676324 Water-30water-NPT-pos-1_08125 FINAL SINGLE POINT ENERGY -76.373826526615 Magnitude (Debye) : 2.04821 O -0.789790 -0.634443 0.975204 H -1.275387 -1.404037 1.313965 H -1.081538 -0.026911 1.678443 Water-30water-NPT-pos-1_08126 FINAL SINGLE POINT ENERGY -76.374424832819 Magnitude (Debye) : 2.02816 O -0.785876 -0.641878 0.981153 H -1.277113 -1.414012 1.305808 H -1.060910 -0.038453 1.678021 Water-30water-NPT-pos-1_08127 FINAL SINGLE POINT ENERGY -76.374965813764 Magnitude (Debye) : 2.00119 O -0.782317 -0.649558 0.987278 H -1.276587 -1.426927 1.294866 H -1.038754 -0.044905 1.678778 Water-30water-NPT-pos-1_08128 FINAL SINGLE POINT ENERGY -76.375510056624 Magnitude (Debye) : 1.96992 O -0.779019 -0.657646 0.993378 H -1.273952 -1.441871 1.281682 H -1.016505 -0.044574 1.683516 Water-30water-NPT-pos-1_08129 FINAL SINGLE POINT ENERGY -76.375877794497 Magnitude (Debye) : 1.93626 O -0.775931 -0.666154 0.999384 H -1.269468 -1.457882 1.267120 H -0.994760 -0.038338 1.692543 Water-30water-NPT-pos-1_08130 FINAL SINGLE POINT ENERGY -76.375731787658 Magnitude (Debye) : 1.90133 O -0.773038 -0.674926 1.005363 H -1.263541 -1.474129 1.252294 H -0.973416 -0.029605 1.703640 Water-30water-NPT-pos-1_08131 FINAL SINGLE POINT ENERGY -76.375118420253 Magnitude (Debye) : 1.86609 O -0.770323 -0.683727 1.011428 H -1.256676 -1.490004 1.238420 H -0.952253 -0.022789 1.713604 Water-30water-NPT-pos-1_08132 FINAL SINGLE POINT ENERGY -76.374473992089 Magnitude (Debye) : 1.83180 O -0.767741 -0.692352 1.017642 H -1.249385 -1.505094 1.226648 H -0.931390 -0.021545 1.719994 Water-30water-NPT-pos-1_08133 FINAL SINGLE POINT ENERGY -76.374147058740 Magnitude (Debye) : 1.80040 O -0.765225 -0.700703 1.023971 H -1.242099 -1.519090 1.217926 H -0.911390 -0.027674 1.722118 Water-30water-NPT-pos-1_08134 FINAL SINGLE POINT ENERGY -76.374093294007 Magnitude (Debye) : 1.77448 O -0.762698 -0.708819 1.030278 H -1.235120 -1.531739 1.212918 H -0.893142 -0.040746 1.721286 Water-30water-NPT-pos-1_08135 FINAL SINGLE POINT ENERGY -76.374044118675 Magnitude (Debye) : 1.75700 O -0.760086 -0.716866 1.036335 H -1.228615 -1.542880 1.211993 H -0.877660 -0.058290 1.720555 Water-30water-NPT-pos-1_08136 FINAL SINGLE POINT ENERGY -76.373957595197 Magnitude (Debye) : 1.75061 O -0.757327 -0.725069 1.041877 H -1.222673 -1.552550 1.215273 H -0.865849 -0.076695 1.723857 Water-30water-NPT-pos-1_08137 FINAL SINGLE POINT ENERGY -76.374114210727 Magnitude (Debye) : 1.75681 O -0.754388 -0.733604 1.046698 H -1.217375 -1.561050 1.222695 H -0.858258 -0.092939 1.734307 Water-30water-NPT-pos-1_08138 FINAL SINGLE POINT ENERGY -76.374549428507 Magnitude (Debye) : 1.77524 O -0.751275 -0.742478 1.050770 H -1.212819 -1.568905 1.234058 H -0.854870 -0.106361 1.752343 Water-30water-NPT-pos-1_08139 FINAL SINGLE POINT ENERGY -76.374896962231 Magnitude (Debye) : 1.80357 O -0.748029 -0.751524 1.054264 H -1.209048 -1.576654 1.248992 H -0.855115 -0.118944 1.775295 Water-30water-NPT-pos-1_08140 FINAL SINGLE POINT ENERGY -76.374975518074 Magnitude (Debye) : 1.83806 O -0.744722 -0.760513 1.057462 H -1.205925 -1.584566 1.266877 H -0.858081 -0.133774 1.798847 Water-30water-NPT-pos-1_08141 FINAL SINGLE POINT ENERGY -76.374983898097 Magnitude (Debye) : 1.87466 O -0.741436 -0.769275 1.060635 H -1.203067 -1.592484 1.286780 H -0.862779 -0.153190 1.819017 Water-30water-NPT-pos-1_08142 FINAL SINGLE POINT ENERGY -76.375145763910 Magnitude (Debye) : 1.90994 O -0.738255 -0.777768 1.063969 H -1.199912 -1.599932 1.307485 H -0.868341 -0.177792 1.833458 Water-30water-NPT-pos-1_08143 FINAL SINGLE POINT ENERGY -76.375392743447 Magnitude (Debye) : 1.94153 O -0.735244 -0.786072 1.067537 H -1.195913 -1.606443 1.327609 H -0.874156 -0.206282 1.841939 Water-30water-NPT-pos-1_08144 FINAL SINGLE POINT ENERGY -76.375446487196 Magnitude (Debye) : 1.96809 O -0.732442 -0.794354 1.071292 H -1.190722 -1.611922 1.345781 H -0.879952 -0.235781 1.846266 Water-30water-NPT-pos-1_08145 FINAL SINGLE POINT ENERGY -76.375189061263 Magnitude (Debye) : 1.98921 O -0.729843 -0.802801 1.075090 H -1.184336 -1.616869 1.360840 H -0.885776 -0.262567 1.849597 Water-30water-NPT-pos-1_08146 FINAL SINGLE POINT ENERGY -76.374855157108 Magnitude (Debye) : 2.00500 O -0.727417 -0.811547 1.078774 H -1.177113 -1.622375 1.371998 H -0.891818 -0.283270 1.855014 Water-30water-NPT-pos-1_08147 FINAL SINGLE POINT ENERGY -76.374705488665 Magnitude (Debye) : 2.01540 O -0.725128 -0.820602 1.082274 H -1.169647 -1.629843 1.378895 H -0.898076 -0.296209 1.863720 Water-30water-NPT-pos-1_08148 FINAL SINGLE POINT ENERGY -76.374686225712 Magnitude (Debye) : 2.01960 O -0.722962 -0.829844 1.085671 H -1.162542 -1.640486 1.381556 H -0.904123 -0.301984 1.874168 Water-30water-NPT-pos-1_08149 FINAL SINGLE POINT ENERGY -76.374655713122 Magnitude (Debye) : 2.01632 O -0.720936 -0.839085 1.089142 H -1.156155 -1.654795 1.380243 H -0.909226 -0.302849 1.882956 Water-30water-NPT-pos-1_08150 FINAL SINGLE POINT ENERGY -76.374672534691 Magnitude (Debye) : 2.00441 O -0.719075 -0.848170 1.092858 H -1.150468 -1.672215 1.375304 H -0.912708 -0.301478 1.886669 Water-30water-NPT-pos-1_08151 FINAL SINGLE POINT ENERGY -76.374876146713 Magnitude (Debye) : 1.98366 O -0.717400 -0.857033 1.096900 H -1.145139 -1.691256 1.367138 H -0.914272 -0.299947 1.883350 Water-30water-NPT-pos-1_08152 FINAL SINGLE POINT ENERGY -76.375243302946 Magnitude (Debye) : 1.95508 O -0.715902 -0.865712 1.101222 H -1.139719 -1.709983 1.356257 H -0.914161 -0.299213 1.873130 Water-30water-NPT-pos-1_08153 FINAL SINGLE POINT ENERGY -76.375561042130 Magnitude (Debye) : 1.92101 O -0.714533 -0.874320 1.105645 H -1.133917 -1.726634 1.343391 H -0.913159 -0.298995 1.858154 Water-30water-NPT-pos-1_08154 FINAL SINGLE POINT ENERGY -76.375640859808 Magnitude (Debye) : 1.88487 O -0.713202 -0.882998 1.109900 H -1.127783 -1.740136 1.329534 H -0.912440 -0.298033 1.841908 Water-30water-NPT-pos-1_08155 FINAL SINGLE POINT ENERGY -76.375521968879 Magnitude (Debye) : 1.85061 O -0.711793 -0.891842 1.113693 H -1.121788 -1.750404 1.315909 H -0.913239 -0.294833 1.827948 Water-30water-NPT-pos-1_08156 FINAL SINGLE POINT ENERGY -76.375318933026 Magnitude (Debye) : 1.82200 O -0.710189 -0.900829 1.116815 H -1.116768 -1.758316 1.303867 H -0.916403 -0.288824 1.818351 Water-30water-NPT-pos-1_08157 FINAL SINGLE POINT ENERGY -76.375028806005 Magnitude (Debye) : 1.80189 O -0.708309 -0.909780 1.119201 H -1.113715 -1.765331 1.294717 H -0.922070 -0.281170 1.812845 Water-30water-NPT-pos-1_08158 FINAL SINGLE POINT ENERGY -76.374635703493 Magnitude (Debye) : 1.79160 O -0.706120 -0.918430 1.120908 H -1.113450 -1.772758 1.289501 H -0.929727 -0.274476 1.809348 Water-30water-NPT-pos-1_08159 FINAL SINGLE POINT ENERGY -76.374315872092 Magnitude (Debye) : 1.79102 O -0.703634 -0.926546 1.122042 H -1.116272 -1.780999 1.288805 H -0.938563 -0.271577 1.805385 Water-30water-NPT-pos-1_08160 FINAL SINGLE POINT ENERGY -76.374279260698 Magnitude (Debye) : 1.79915 O -0.700901 -0.934030 1.122685 H -1.121788 -1.789235 1.292678 H -0.947854 -0.274331 1.799318 Water-30water-NPT-pos-1_08161 FINAL SINGLE POINT ENERGY -76.374550382686 Magnitude (Debye) : 1.81470 O -0.697985 -0.940943 1.122865 H -1.129032 -1.795804 1.300682 H -0.957216 -0.282979 1.790913 Water-30water-NPT-pos-1_08162 FINAL SINGLE POINT ENERGY -76.374973451573 Magnitude (Debye) : 1.83635 O -0.694944 -0.947463 1.122554 H -1.136802 -1.799010 1.312035 H -0.966692 -0.296077 1.781328 Water-30water-NPT-pos-1_08163 FINAL SINGLE POINT ENERGY -76.375375040524 Magnitude (Debye) : 1.86278 O -0.691816 -0.953811 1.121684 H -1.144026 -1.797873 1.325772 H -0.976673 -0.310968 1.772619 Water-30water-NPT-pos-1_08164 FINAL SINGLE POINT ENERGY -76.375690891858 Magnitude (Debye) : 1.89270 O -0.688616 -0.960151 1.120189 H -1.150030 -1.792571 1.340921 H -0.987575 -0.324744 1.766798 Water-30water-NPT-pos-1_08165 FINAL SINGLE POINT ENERGY -76.375867352189 Magnitude (Debye) : 1.92465 O -0.685357 -0.966513 1.118065 H -1.154669 -1.784486 1.356676 H -0.999344 -0.335439 1.764725 Water-30water-NPT-pos-1_08166 FINAL SINGLE POINT ENERGY -76.375762683698 Magnitude (Debye) : 1.95677 O -0.682076 -0.972763 1.115399 H -1.158250 -1.775841 1.372489 H -1.011094 -0.342727 1.765485 Water-30water-NPT-pos-1_08167 FINAL SINGLE POINT ENERGY -76.375325734811 Magnitude (Debye) : 1.98661 O -0.678841 -0.978678 1.112358 H -1.161230 -1.768982 1.388013 H -1.021227 -0.347620 1.766785 Water-30water-NPT-pos-1_08168 FINAL SINGLE POINT ENERGY -76.374745518815 Magnitude (Debye) : 2.01141 O -0.675744 -0.984055 1.109122 H -1.163782 -1.765535 1.402884 H -1.027977 -0.351484 1.766057 Water-30water-NPT-pos-1_08169 FINAL SINGLE POINT ENERGY -76.374287065170 Magnitude (Debye) : 2.02868 O -0.672881 -0.988815 1.105846 H -1.165492 -1.765857 1.416507 H -1.030006 -0.355121 1.761494 Water-30water-NPT-pos-1_08170 FINAL SINGLE POINT ENERGY -76.374079067606 Magnitude (Debye) : 2.03667 O -0.670332 -0.993022 1.102621 H -1.165411 -1.769097 1.428032 H -1.026780 -0.358307 1.752607 Water-30water-NPT-pos-1_08171 FINAL SINGLE POINT ENERGY -76.374116085095 Magnitude (Debye) : 2.03466 O -0.668135 -0.996857 1.099466 H -1.162435 -1.773780 1.436553 H -1.018644 -0.359793 1.740269 Water-30water-NPT-pos-1_08172 FINAL SINGLE POINT ENERGY -76.374373064700 Magnitude (Debye) : 2.02301 O -0.666275 -1.000542 1.096336 H -1.155772 -1.778509 1.441431 H -1.006625 -0.357710 1.726316 Water-30water-NPT-pos-1_08173 FINAL SINGLE POINT ENERGY -76.374850037786 Magnitude (Debye) : 2.00307 O -0.664689 -1.004248 1.093146 H -1.145268 -1.782525 1.442583 H -0.991958 -0.350354 1.712711 Water-30water-NPT-pos-1_08174 FINAL SINGLE POINT ENERGY -76.375439653692 Magnitude (Debye) : 1.97679 O -0.663291 -1.008012 1.089815 H -1.131520 -1.785984 1.440642 H -0.975521 -0.337175 1.700575 Water-30water-NPT-pos-1_08175 FINAL SINGLE POINT ENERGY -76.375862646942 Magnitude (Debye) : 1.94630 O -0.661995 -1.011704 1.086301 H -1.115772 -1.789903 1.436925 H -0.957532 -0.319403 1.689640 Water-30water-NPT-pos-1_08176 FINAL SINGLE POINT ENERGY -76.375903627950 Magnitude (Debye) : 1.91360 O -0.660724 -1.015074 1.082604 H -1.099549 -1.795678 1.433159 H -0.937735 -0.299778 1.678565 Water-30water-NPT-pos-1_08177 FINAL SINGLE POINT ENERGY -76.375632023486 Magnitude (Debye) : 1.88038 O -0.659416 -1.017878 1.078732 H -1.084096 -1.804223 1.430981 H -0.915863 -0.281486 1.665852 Water-30water-NPT-pos-1_08178 FINAL SINGLE POINT ENERGY -76.375235886928 Magnitude (Debye) : 1.84807 O -0.658026 -1.020001 1.074685 H -1.069887 -1.815154 1.431434 H -0.892003 -0.266989 1.650692 Water-30water-NPT-pos-1_08179 FINAL SINGLE POINT ENERGY -76.374780345420 Magnitude (Debye) : 1.81812 O -0.656532 -1.021518 1.070442 H -1.056558 -1.826604 1.434775 H -0.866688 -0.257272 1.633401 Water-30water-NPT-pos-1_08180 FINAL SINGLE POINT ENERGY -76.374271806776 Magnitude (Debye) : 1.79225 O -0.654920 -1.022669 1.065956 H -1.043267 -1.835884 1.440654 H -0.840806 -0.251645 1.615399 Water-30water-NPT-pos-1_08181 FINAL SINGLE POINT ENERGY -76.373819232909 Magnitude (Debye) : 1.77225 O -0.653178 -1.023766 1.061155 H -1.029196 -1.840525 1.448525 H -0.815352 -0.248130 1.598792 Water-30water-NPT-pos-1_08182 FINAL SINGLE POINT ENERGY -76.373636311262 Magnitude (Debye) : 1.75983 O -0.651289 -1.025067 1.055965 H -1.013917 -1.839151 1.458037 H -0.791119 -0.244439 1.585594 Water-30water-NPT-pos-1_08183 FINAL SINGLE POINT ENERGY -76.373808605108 Magnitude (Debye) : 1.75646 O -0.649235 -1.026662 1.050334 H -0.997549 -1.831934 1.469319 H -0.768445 -0.239254 1.576866 Water-30water-NPT-pos-1_08184 FINAL SINGLE POINT ENERGY -76.374156773411 Magnitude (Debye) : 1.76308 O -0.646995 -1.028426 1.044259 H -0.980702 -1.820567 1.483096 H -0.747208 -0.233002 1.572248 Water-30water-NPT-pos-1_08185 FINAL SINGLE POINT ENERGY -76.374488223609 Magnitude (Debye) : 1.77956 O -0.644552 -1.030088 1.037779 H -0.964216 -1.807654 1.500483 H -0.727040 -0.227524 1.570238 Water-30water-NPT-pos-1_08186 FINAL SINGLE POINT ENERGY -76.374823012729 Magnitude (Debye) : 1.80440 O -0.641895 -1.031377 1.030966 H -0.948711 -1.795531 1.522376 H -0.707567 -0.224891 1.568976 Water-30water-NPT-pos-1_08187 FINAL SINGLE POINT ENERGY -76.375194629576 Magnitude (Debye) : 1.83510 O -0.639042 -1.032179 1.023925 H -0.934165 -1.785044 1.548640 H -0.688556 -0.226249 1.567002 Water-30water-NPT-pos-1_08188 FINAL SINGLE POINT ENERGY -76.375440838014 Magnitude (Debye) : 1.86874 O -0.636042 -1.032590 1.016804 H -0.919860 -1.775209 1.577662 H -0.669920 -0.231247 1.563664 Water-30water-NPT-pos-1_08189 FINAL SINGLE POINT ENERGY -76.375411344970 Magnitude (Debye) : 1.90237 O -0.632963 -1.032870 1.009778 H -0.904761 -1.764015 1.606667 H -0.651665 -0.238114 1.559128 Water-30water-NPT-pos-1_08190 FINAL SINGLE POINT ENERGY -76.375225943804 Magnitude (Debye) : 1.93337 O -0.629870 -1.033319 1.003014 H -0.888017 -1.749678 1.632602 H -0.633802 -0.244290 1.554025 Water-30water-NPT-pos-1_08191 FINAL SINGLE POINT ENERGY -76.375115670520 Magnitude (Debye) : 1.95971 O -0.626806 -1.034152 0.996651 H -0.869277 -1.731552 1.653102 H -0.616320 -0.247397 1.548846 Water-30water-NPT-pos-1_08192 FINAL SINGLE POINT ENERGY -76.375161851055 Magnitude (Debye) : 1.98014 O -0.623778 -1.035411 0.990780 H -0.848803 -1.710523 1.667221 H -0.599206 -0.246169 1.543342 Water-30water-NPT-pos-1_08193 FINAL SINGLE POINT ENERGY -76.375174422362 Magnitude (Debye) : 1.99404 O -0.620753 -1.036938 0.985437 H -0.827421 -1.688965 1.675770 H -0.582526 -0.240819 1.536347 Water-30water-NPT-pos-1_08194 FINAL SINGLE POINT ENERGY -76.375018499485 Magnitude (Debye) : 2.00124 O -0.617670 -1.038448 0.980587 H -0.806286 -1.670209 1.681116 H -0.566483 -0.232657 1.526170 Water-30water-NPT-pos-1_08195 FINAL SINGLE POINT ENERGY -76.374881550360 Magnitude (Debye) : 2.00176 O -0.614462 -1.039644 0.976149 H -0.786479 -1.657431 1.686188 H -0.551402 -0.223289 1.511292 Water-30water-NPT-pos-1_08196 FINAL SINGLE POINT ENERGY -76.375007991127 Magnitude (Debye) : 1.99555 O -0.611082 -1.040355 0.972054 H -0.768606 -1.652235 1.692885 H -0.537658 -0.213894 1.490948 Water-30water-NPT-pos-1_08197 FINAL SINGLE POINT ENERGY -76.375296269609 Magnitude (Debye) : 1.98243 O -0.607517 -1.040616 0.968304 H -0.752652 -1.653825 1.700914 H -0.525583 -0.204843 1.465382 Water-30water-NPT-pos-1_08198 FINAL SINGLE POINT ENERGY -76.375437255141 Magnitude (Debye) : 1.96231 O -0.603789 -1.040639 0.964969 H -0.738186 -1.659443 1.708054 H -0.515400 -0.195694 1.435761 Water-30water-NPT-pos-1_08199 FINAL SINGLE POINT ENERGY -76.375372812962 Magnitude (Debye) : 1.93563 O -0.599934 -1.040718 0.962123 H -0.724714 -1.665678 1.711571 H -0.507206 -0.185543 1.403790 Water-30water-NPT-pos-1_08200 FINAL SINGLE POINT ENERGY -76.375288813437 Magnitude (Debye) : 1.90355 O -0.595984 -1.041099 0.959790 H -0.711913 -1.669729 1.709653 H -0.501029 -0.173662 1.371178 Water-30water-NPT-pos-1_08201 FINAL SINGLE POINT ENERGY -76.375281761643 Magnitude (Debye) : 1.86809 O -0.591952 -1.041886 0.957906 H -0.699724 -1.670179 1.702254 H -0.496924 -0.160163 1.339193 Water-30water-NPT-pos-1_08202 FINAL SINGLE POINT ENERGY -76.375170356878 Magnitude (Debye) : 1.83206 O -0.587829 -1.043001 0.956307 H -0.688344 -1.667294 1.691332 H -0.495036 -0.146249 1.308537 Water-30water-NPT-pos-1_08203 FINAL SINGLE POINT ENERGY -76.374767124305 Magnitude (Debye) : 1.79879 O -0.583587 -1.044223 0.954738 H -0.678162 -1.662839 1.680486 H -0.495554 -0.133829 1.279563 Water-30water-NPT-pos-1_08204 FINAL SINGLE POINT ENERGY -76.374214509616 Magnitude (Debye) : 1.77135 O -0.579194 -1.045295 0.952908 H -0.669634 -1.659211 1.673839 H -0.498602 -0.124704 1.252596 Water-30water-NPT-pos-1_08205 FINAL SINGLE POINT ENERGY -76.373837202560 Magnitude (Debye) : 1.75209 O -0.574628 -1.046070 0.950586 H -0.663085 -1.657940 1.674237 H -0.504178 -0.119769 1.228165 Water-30water-NPT-pos-1_08206 FINAL SINGLE POINT ENERGY -76.373645016079 Magnitude (Debye) : 1.74247 O -0.569889 -1.046612 0.947703 H -0.658567 -1.658419 1.681742 H -0.512148 -0.118600 1.207051 Water-30water-NPT-pos-1_08207 FINAL SINGLE POINT ENERGY -76.373422827487 Magnitude (Debye) : 1.74293 O -0.564993 -1.047187 0.944357 H -0.655858 -1.658048 1.693705 H -0.522312 -0.119622 1.190149 Water-30water-NPT-pos-1_08208 FINAL SINGLE POINT ENERGY -76.373248532401 Magnitude (Debye) : 1.75289 O -0.559971 -1.048120 0.940741 H -0.654615 -1.653659 1.706329 H -0.534494 -0.120833 1.178196 Water-30water-NPT-pos-1_08209 FINAL SINGLE POINT ENERGY -76.373460346014 Magnitude (Debye) : 1.77108 O -0.554850 -1.049642 0.937047 H -0.654517 -1.643003 1.716400 H -0.548597 -0.120845 1.171490 Water-30water-NPT-pos-1_08210 FINAL SINGLE POINT ENERGY -76.374157938545 Magnitude (Debye) : 1.79612 O -0.549649 -1.051782 0.933407 H -0.655379 -1.625547 1.722371 H -0.564563 -0.119649 1.169685 Water-30water-NPT-pos-1_08211 FINAL SINGLE POINT ENERGY -76.375010983757 Magnitude (Debye) : 1.82674 O -0.544380 -1.054356 0.929857 H -0.657218 -1.602654 1.724791 H -0.582269 -0.118588 1.171799 Water-30water-NPT-pos-1_08212 FINAL SINGLE POINT ENERGY -76.375595104032 Magnitude (Debye) : 1.86160 O -0.539051 -1.057045 0.926337 H -0.660258 -1.577246 1.726120 H -0.601420 -0.119551 1.176424 Water-30water-NPT-pos-1_08213 FINAL SINGLE POINT ENERGY -76.375791634215 Magnitude (Debye) : 1.89904 O -0.533669 -1.059522 0.922737 H -0.664848 -1.552885 1.729718 H -0.621550 -0.123932 1.182020 Water-30water-NPT-pos-1_08214 FINAL SINGLE POINT ENERGY -76.375772235290 Magnitude (Debye) : 1.93717 O -0.528252 -1.061582 0.918997 H -0.671206 -1.532417 1.737965 H -0.642112 -0.131918 1.187186 Water-30water-NPT-pos-1_08215 FINAL SINGLE POINT ENERGY -76.375526662956 Magnitude (Debye) : 1.97364 O -0.522837 -1.063217 0.915214 H -0.679091 -1.516932 1.750503 H -0.662606 -0.142340 1.190832 Water-30water-NPT-pos-1_08216 FINAL SINGLE POINT ENERGY -76.374916783802 Magnitude (Debye) : 2.00562 O -0.517492 -1.064586 0.911644 H -0.687690 -1.505867 1.764115 H -0.682670 -0.153088 1.192217 Water-30water-NPT-pos-1_08217 FINAL SINGLE POINT ENERGY -76.374119801628 Magnitude (Debye) : 2.03010 O -0.512297 -1.065903 0.908610 H -0.695859 -1.497997 1.774400 H -0.702080 -0.161924 1.190832 Water-30water-NPT-pos-1_08218 FINAL SINGLE POINT ENERGY -76.373591363660 Magnitude (Debye) : 2.04460 O -0.507333 -1.067323 0.906385 H -0.702518 -1.492390 1.777797 H -0.720645 -0.167367 1.186208 Water-30water-NPT-pos-1_08219 FINAL SINGLE POINT ENERGY -76.373621692671 Magnitude (Debye) : 2.04761 O -0.502662 -1.068869 0.905117 H -0.706986 -1.488875 1.772853 H -0.738073 -0.169250 1.177794 Water-30water-NPT-pos-1_08220 FINAL SINGLE POINT ENERGY -76.374075136763 Magnitude (Debye) : 2.03884 O -0.498325 -1.070435 0.904791 H -0.709190 -1.488153 1.760682 H -0.753917 -0.168652 1.165032 Water-30water-NPT-pos-1_08221 FINAL SINGLE POINT ENERGY -76.374607642548 Magnitude (Debye) : 2.01932 O -0.494319 -1.071825 0.905224 H -0.709725 -1.491654 1.744719 H -0.767676 -0.167286 1.147597 Water-30water-NPT-pos-1_08222 FINAL SINGLE POINT ENERGY -76.375085745046 Magnitude (Debye) : 1.99118 O -0.490606 -1.072833 0.906123 H -0.709673 -1.501063 1.729611 H -0.778980 -0.166735 1.125643 Water-30water-NPT-pos-1_08223 FINAL SINGLE POINT ENERGY -76.375596875678 Magnitude (Debye) : 1.95706 O -0.487122 -1.073346 0.907208 H -0.710111 -1.517364 1.719138 H -0.787789 -0.167839 1.099926 Water-30water-NPT-pos-1_08224 FINAL SINGLE POINT ENERGY -76.375975402674 Magnitude (Debye) : 1.91940 O -0.483812 -1.073416 0.908348 H -0.711510 -1.539779 1.714106 H -0.794505 -0.170448 1.071725 Water-30water-NPT-pos-1_08225 FINAL SINGLE POINT ENERGY -76.375795199635 Magnitude (Debye) : 1.88015 O -0.480639 -1.073280 0.909605 H -0.713546 -1.565515 1.712040 H -0.799932 -0.173593 1.042620 Water-30water-NPT-pos-1_08226 FINAL SINGLE POINT ENERGY -76.375020495609 Magnitude (Debye) : 1.84086 O -0.477576 -1.073258 0.911136 H -0.715503 -1.590709 1.708973 H -0.805068 -0.176088 1.014206 Water-30water-NPT-pos-1_08227 FINAL SINGLE POINT ENERGY -76.374106301674 Magnitude (Debye) : 1.80300 O -0.474599 -1.073619 0.913074 H -0.716839 -1.611834 1.701649 H -0.810778 -0.177326 0.987847 Water-30water-NPT-pos-1_08228 FINAL SINGLE POINT ENERGY -76.373491547881 Magnitude (Debye) : 1.76840 O -0.471675 -1.074472 0.915448 H -0.717553 -1.626741 1.688838 H -0.817530 -0.177826 0.964578 Water-30water-NPT-pos-1_08229 FINAL SINGLE POINT ENERGY -76.373196186170 Magnitude (Debye) : 1.73952 O -0.468758 -1.075737 0.918146 H -0.718327 -1.635169 1.671722 H -0.825339 -0.179102 0.945131 Water-30water-NPT-pos-1_08230 FINAL SINGLE POINT ENERGY -76.372987057844 Magnitude (Debye) : 1.71928 O -0.465782 -1.077188 0.920929 H -0.720501 -1.638809 1.653635 H -0.833975 -0.182905 0.930018 Water-30water-NPT-pos-1_08231 FINAL SINGLE POINT ENERGY -76.372847071296 Magnitude (Debye) : 1.71037 O -0.462652 -1.078553 0.923493 H -0.725805 -1.640705 1.639046 H -0.843259 -0.190313 0.919552 Water-30water-NPT-pos-1_08232 FINAL SINGLE POINT ENERGY -76.373071067577 Magnitude (Debye) : 1.71453 O -0.459269 -1.079649 0.925598 H -0.735712 -1.643755 1.631595 H -0.853305 -0.201123 0.913815 Water-30water-NPT-pos-1_08233 FINAL SINGLE POINT ENERGY -76.373656932669 Magnitude (Debye) : 1.73211 O -0.455577 -1.080502 0.927199 H -0.750571 -1.648881 1.631970 H -0.864592 -0.213820 0.912639 Water-30water-NPT-pos-1_08234 FINAL SINGLE POINT ENERGY -76.374178319835 Magnitude (Debye) : 1.76138 O -0.451600 -1.081343 0.928479 H -0.769212 -1.654472 1.637445 H -0.877753 -0.226202 0.915641 Water-30water-NPT-pos-1_08235 FINAL SINGLE POINT ENERGY -76.374442056998 Magnitude (Debye) : 1.79862 O -0.447447 -1.082463 0.929744 H -0.789401 -1.657683 1.643583 H -0.893115 -0.236478 0.922293 Water-30water-NPT-pos-1_08236 FINAL SINGLE POINT ENERGY -76.374667185782 Magnitude (Debye) : 1.83915 O -0.443294 -1.084038 0.931274 H -0.808747 -1.656209 1.646443 H -0.910186 -0.244236 0.931950 Water-30water-NPT-pos-1_08237 FINAL SINGLE POINT ENERGY -76.375044000004 Magnitude (Debye) : 1.87870 O -0.439343 -1.086045 0.933245 H -0.825439 -1.649333 1.643902 H -0.927502 -0.250554 0.943839 Water-30water-NPT-pos-1_08238 FINAL SINGLE POINT ENERGY -76.375465194827 Magnitude (Debye) : 1.91400 O -0.435775 -1.088296 0.935690 H -0.838689 -1.638215 1.636091 H -0.942997 -0.257185 0.957032 Water-30water-NPT-pos-1_08239 FINAL SINGLE POINT ENERGY -76.375644204410 Magnitude (Debye) : 1.94301 O -0.432688 -1.090513 0.938509 H -0.848902 -1.625725 1.625276 H -0.954677 -0.265440 0.970497 Water-30water-NPT-pos-1_08240 FINAL SINGLE POINT ENERGY -76.375495777668 Magnitude (Debye) : 1.96490 O -0.430075 -1.092431 0.941507 H -0.857481 -1.615788 1.615125 H -0.961234 -0.275400 0.983221 Water-30water-NPT-pos-1_08241 FINAL SINGLE POINT ENERGY -76.375301227001 Magnitude (Debye) : 1.97985 O -0.427851 -1.093895 0.944485 H -0.866020 -1.612081 1.609146 H -0.962396 -0.285688 0.994378 Water-30water-NPT-pos-1_08242 FINAL SINGLE POINT ENERGY -76.375291617534 Magnitude (Debye) : 1.98827 O -0.425927 -1.094937 0.947359 H -0.875078 -1.616418 1.608719 H -0.958914 -0.293796 1.003458 Water-30water-NPT-pos-1_08243 FINAL SINGLE POINT ENERGY -76.375320077710 Magnitude (Debye) : 1.98990 O -0.424285 -1.095781 0.950214 H -0.883486 -1.627953 1.612233 H -0.952124 -0.296934 1.010317 Water-30water-NPT-pos-1_08244 FINAL SINGLE POINT ENERGY -76.375234742380 Magnitude (Debye) : 1.98360 O -0.422985 -1.096717 0.953245 H -0.888953 -1.643876 1.616173 H -0.943192 -0.293243 1.015125 Water-30water-NPT-pos-1_08245 FINAL SINGLE POINT ENERGY -76.375149321304 Magnitude (Debye) : 1.96797 O -0.422136 -1.097946 0.956642 H -0.889347 -1.660893 1.617053 H -0.932425 -0.282819 1.018242 Water-30water-NPT-pos-1_08246 FINAL SINGLE POINT ENERGY -76.375189213803 Magnitude (Debye) : 1.94230 O -0.421830 -1.099485 0.960499 H -0.883685 -1.676450 1.612820 H -0.919193 -0.267852 1.020125 Water-30water-NPT-pos-1_08247 FINAL SINGLE POINT ENERGY -76.375283308051 Magnitude (Debye) : 1.90720 O -0.422094 -1.101182 0.964779 H -0.872530 -1.689407 1.603414 H -0.902495 -0.251740 1.021317 Water-30water-NPT-pos-1_08248 FINAL SINGLE POINT ENERGY -76.375210770845 Magnitude (Debye) : 1.86484 O -0.422837 -1.102782 0.969308 H -0.857929 -1.700286 1.590754 H -0.881721 -0.237786 1.022462 Water-30water-NPT-pos-1_08249 FINAL SINGLE POINT ENERGY -76.374824868401 Magnitude (Debye) : 1.81878 O -0.423854 -1.104010 0.973813 H -0.842929 -1.711018 1.578169 H -0.857127 -0.228095 1.024301 Water-30water-NPT-pos-1_08250 FINAL SINGLE POINT ENERGY -76.374245799764 Magnitude (Debye) : 1.77340 O -0.424876 -1.104686 0.978013 H -0.830573 -1.723923 1.569119 H -0.829920 -0.222941 1.027647 Water-30water-NPT-pos-1_08251 FINAL SINGLE POINT ENERGY -76.373607462171 Magnitude (Debye) : 1.73331 O -0.425663 -1.104841 0.981721 H -0.822645 -1.740002 1.565482 H -0.802023 -0.220673 1.033355 Water-30water-NPT-pos-1_08252 FINAL SINGLE POINT ENERGY -76.372799433992 Magnitude (Debye) : 1.70237 O -0.426076 -1.104749 0.984915 H -0.819011 -1.757741 1.566613 H -0.775581 -0.218323 1.042285 Water-30water-NPT-pos-1_08253 FINAL SINGLE POINT ENERGY -76.371859191884 Magnitude (Debye) : 1.68267 O -0.426092 -1.104810 0.987694 H -0.818130 -1.773667 1.570074 H -0.752253 -0.213055 1.055229 Water-30water-NPT-pos-1_08254 FINAL SINGLE POINT ENERGY -76.371153646453 Magnitude (Debye) : 1.67425 O -0.425775 -1.105319 0.990184 H -0.818182 -1.784113 1.573260 H -0.732592 -0.203943 1.072773 Water-30water-NPT-pos-1_08255 FINAL SINGLE POINT ENERGY -76.370965631158 Magnitude (Debye) : 1.67622 O -0.425232 -1.106314 0.992465 H -0.817947 -1.786755 1.574634 H -0.715936 -0.192772 1.095124 Water-30water-NPT-pos-1_08256 FINAL SINGLE POINT ENERGY -76.371289802046 Magnitude (Debye) : 1.68764 O -0.424556 -1.107584 0.994546 H -0.817179 -1.781334 1.574213 H -0.700896 -0.183120 1.122021 Water-30water-NPT-pos-1_08257 FINAL SINGLE POINT ENERGY -76.371978689219 Magnitude (Debye) : 1.70761 O -0.423784 -1.108784 0.996356 H -0.816622 -1.769690 1.573523 H -0.686029 -0.178522 1.152782 Water-30water-NPT-pos-1_08258 FINAL SINGLE POINT ENERGY -76.372912601413 Magnitude (Debye) : 1.73513 O -0.422887 -1.109565 0.997770 H -0.817701 -1.755172 1.575100 H -0.670277 -0.180951 1.186511 Water-30water-NPT-pos-1_08259 FINAL SINGLE POINT ENERGY -76.374036879390 Magnitude (Debye) : 1.76930 O -0.421805 -1.109711 0.998659 H -0.821786 -1.741333 1.581404 H -0.653111 -0.190070 1.222363 Water-30water-NPT-pos-1_08260 FINAL SINGLE POINT ENERGY -76.375130276577 Magnitude (Debye) : 1.80916 O -0.420512 -1.109244 0.998977 H -0.829206 -1.730257 1.593359 H -0.634426 -0.203297 1.259819 Water-30water-NPT-pos-1_08261 FINAL SINGLE POINT ENERGY -76.375778148948 Magnitude (Debye) : 1.85291 O -0.419075 -1.108418 0.998803 H -0.838686 -1.721734 1.609528 H -0.614284 -0.216762 1.298719 Water-30water-NPT-pos-1_08262 FINAL SINGLE POINT ENERGY -76.375818798238 Magnitude (Debye) : 1.89732 O -0.417646 -1.107563 0.998332 H -0.847798 -1.714017 1.626709 H -0.592537 -0.227034 1.338959 Water-30water-NPT-pos-1_08263 FINAL SINGLE POINT ENERGY -76.375468977634 Magnitude (Debye) : 1.93829 O -0.416423 -1.106879 0.997819 H -0.854043 -1.705326 1.641427 H -0.568579 -0.232877 1.379902 Water-30water-NPT-pos-1_08264 FINAL SINGLE POINT ENERGY -76.374992971463 Magnitude (Debye) : 1.97192 O -0.415576 -1.106333 0.997523 H -0.855769 -1.694926 1.651203 H -0.541482 -0.235742 1.419903 Water-30water-NPT-pos-1_08265 FINAL SINGLE POINT ENERGY -76.374575913068 Magnitude (Debye) : 1.99533 O -0.415197 -1.105696 0.997647 H -0.852622 -1.683504 1.655192 H -0.510434 -0.238656 1.456503 Water-30water-NPT-pos-1_08266 FINAL SINGLE POINT ENERGY -76.374337515695 Magnitude (Debye) : 2.00703 O -0.415266 -1.104660 0.998285 H -0.845589 -1.673080 1.654314 H -0.475097 -0.244504 1.487204 Water-30water-NPT-pos-1_08267 FINAL SINGLE POINT ENERGY -76.374374881230 Magnitude (Debye) : 2.00716 O -0.415662 -1.102943 0.999385 H -0.836651 -1.666534 1.650890 H -0.435686 -0.254806 1.510300 Water-30water-NPT-pos-1_08268 FINAL SINGLE POINT ENERGY -76.374759220919 Magnitude (Debye) : 1.99735 O -0.416224 -1.100382 1.000786 H -0.828004 -1.666680 1.647633 H -0.392818 -0.269234 1.525427 Water-30water-NPT-pos-1_08269 FINAL SINGLE POINT ENERGY -76.375365234149 Magnitude (Debye) : 1.98019 O -0.416830 -1.097014 1.002297 H -0.821005 -1.674951 1.646178 H -0.347246 -0.285723 1.533743 Water-30water-NPT-pos-1_08270 FINAL SINGLE POINT ENERGY -76.375798418063 Magnitude (Debye) : 1.95844 O -0.417469 -1.093095 1.003779 H -0.815481 -1.690461 1.646053 H -0.299575 -0.301146 1.537648 Water-30water-NPT-pos-1_08271 FINAL SINGLE POINT ENERGY -76.375800249862 Magnitude (Debye) : 1.93417 O -0.418227 -1.088996 1.005185 H -0.809972 -1.710268 1.645071 H -0.250182 -0.312681 1.539895 Water-30water-NPT-pos-1_08272 FINAL SINGLE POINT ENERGY -76.375485009688 Magnitude (Debye) : 1.90847 O -0.419217 -1.085019 1.006545 H -0.802649 -1.730669 1.640759 H -0.199504 -0.319485 1.542320 Water-30water-NPT-pos-1_08273 FINAL SINGLE POINT ENERGY -76.375041588230 Magnitude (Debye) : 1.88193 O -0.420490 -1.081255 1.007940 H -0.792130 -1.748564 1.631625 H -0.148502 -0.323462 1.545047 Water-30water-NPT-pos-1_08274 FINAL SINGLE POINT ENERGY -76.374625001512 Magnitude (Debye) : 1.85540 O -0.422001 -1.077585 1.009443 H -0.777874 -1.762290 1.617703 H -0.098877 -0.328359 1.546862 Water-30water-NPT-pos-1_08275 FINAL SINGLE POINT ENERGY -76.374371584698 Magnitude (Debye) : 1.83054 O -0.423622 -1.073774 1.011048 H -0.760225 -1.771953 1.600526 H -0.052671 -0.337963 1.546338 Water-30water-NPT-pos-1_08276 FINAL SINGLE POINT ENERGY -76.374379569147 Magnitude (Debye) : 1.80975 O -0.425205 -1.069568 1.012630 H -0.740214 -1.779305 1.582689 H -0.011507 -0.354566 1.542822 Water-30water-NPT-pos-1_08277 FINAL SINGLE POINT ENERGY -76.374621458357 Magnitude (Debye) : 1.79606 O -0.426652 -1.064788 1.013970 H -0.719092 -1.787073 1.567040 H 0.024104 -0.378246 1.536905 Water-30water-NPT-pos-1_08278 FINAL SINGLE POINT ENERGY -76.374954549980 Magnitude (Debye) : 1.79277 O -0.427978 -1.059419 1.014817 H -0.697714 -1.797628 1.555560 H 0.055159 -0.406881 1.530459 Water-30water-NPT-pos-1_08279 FINAL SINGLE POINT ENERGY -76.375185772112 Magnitude (Debye) : 1.80237 O -0.429332 -1.053649 1.014983 H -0.676125 -1.811563 1.548425 H 0.084021 -0.436907 1.526208 Water-30water-NPT-pos-1_08280 FINAL SINGLE POINT ENERGY -76.375309699742 Magnitude (Debye) : 1.82490 O -0.430931 -1.047805 1.014411 H -0.653702 -1.827270 1.543974 H 0.113394 -0.464916 1.526626 Water-30water-NPT-pos-1_08281 FINAL SINGLE POINT ENERGY -76.375406170901 Magnitude (Debye) : 1.85740 O -0.432916 -1.042168 1.013217 H -0.629725 -1.841900 1.539628 H 0.144604 -0.489471 1.532464 Water-30water-NPT-pos-1_08282 FINAL SINGLE POINT ENERGY -76.375364909225 Magnitude (Debye) : 1.89498 O -0.435242 -1.036853 1.011660 H -0.603904 -1.852829 1.532979 H 0.176453 -0.511636 1.542026 Water-30water-NPT-pos-1_08283 FINAL SINGLE POINT ENERGY -76.375141034562 Magnitude (Debye) : 1.93257 O -0.437705 -1.031815 1.010051 H -0.576579 -1.858728 1.522483 H 0.205814 -0.533684 1.552016 Water-30water-NPT-pos-1_08284 FINAL SINGLE POINT ENERGY -76.374907657337 Magnitude (Debye) : 1.96604 O -0.440044 -1.026933 1.008633 H -0.548658 -1.860044 1.507705 H 0.229367 -0.557340 1.559115 Water-30water-NPT-pos-1_08285 FINAL SINGLE POINT ENERGY -76.374802928655 Magnitude (Debye) : 1.99279 O -0.442051 -1.022069 1.007513 H -0.521401 -1.858959 1.489232 H 0.245081 -0.582786 1.561173 Water-30water-NPT-pos-1_08286 FINAL SINGLE POINT ENERGY -76.374725145077 Magnitude (Debye) : 2.01189 O -0.443644 -1.017118 1.006646 H -0.496129 -1.858792 1.468273 H 0.252984 -0.608492 1.557772 Water-30water-NPT-pos-1_08287 FINAL SINGLE POINT ENERGY -76.374508983758 Magnitude (Debye) : 2.02393 O -0.444894 -1.012064 1.005882 H -0.473950 -1.862767 1.445949 H 0.255312 -0.631588 1.550309 Water-30water-NPT-pos-1_08288 FINAL SINGLE POINT ENERGY -76.374172326678 Magnitude (Debye) : 2.03019 O -0.446003 -1.007033 1.005036 H -0.455611 -1.872456 1.422587 H 0.255954 -0.648643 1.541565 Water-30water-NPT-pos-1_08289 FINAL SINGLE POINT ENERGY -76.374019061047 Magnitude (Debye) : 2.03136 O -0.447211 -1.002281 1.003976 H -0.441456 -1.886890 1.397524 H 0.258895 -0.656812 1.534536 Water-30water-NPT-pos-1_08290 FINAL SINGLE POINT ENERGY -76.374225282542 Magnitude (Debye) : 2.02671 O -0.448650 -0.998080 1.002692 H -0.431457 -1.903043 1.369643 H 0.265995 -0.655042 1.530774 Water-30water-NPT-pos-1_08291 FINAL SINGLE POINT ENERGY -76.374552507598 Magnitude (Debye) : 2.01441 O -0.450260 -0.994602 1.001304 H -0.425239 -1.917304 1.338164 H 0.275724 -0.644547 1.529483 Water-30water-NPT-pos-1_08292 FINAL SINGLE POINT ENERGY -76.374755640004 Magnitude (Debye) : 1.99281 O -0.451850 -0.991856 0.999984 H -0.422115 -1.926929 1.303150 H 0.284148 -0.628166 1.528239 Water-30water-NPT-pos-1_08293 FINAL SINGLE POINT ENERGY -76.374936225964 Magnitude (Debye) : 1.96160 O -0.453227 -0.989714 0.998854 H -0.421161 -1.930937 1.265577 H 0.287146 -0.609167 1.524550 Water-30water-NPT-pos-1_08294 FINAL SINGLE POINT ENERGY -76.375254009543 Magnitude (Debye) : 1.92220 O -0.454303 -0.987952 0.997929 H -0.421321 -1.930360 1.227060 H 0.282170 -0.590240 1.517017 Water-30water-NPT-pos-1_08295 FINAL SINGLE POINT ENERGY -76.375571204023 Magnitude (Debye) : 1.87759 O -0.455142 -0.986315 0.997103 H -0.421503 -1.927832 1.189426 H 0.269053 -0.572885 1.505824 Water-30water-NPT-pos-1_08296 FINAL SINGLE POINT ENERGY -76.375554214863 Magnitude (Debye) : 1.83212 O -0.455963 -0.984607 0.996181 H -0.420656 -1.926478 1.154235 H 0.250133 -0.557116 1.492766 Water-30water-NPT-pos-1_08297 FINAL SINGLE POINT ENERGY -76.375027266358 Magnitude (Debye) : 1.79087 O -0.457102 -0.982784 0.994925 H -0.417835 -1.928349 1.122478 H 0.229692 -0.541563 1.480852 Water-30water-NPT-pos-1_08298 FINAL SINGLE POINT ENERGY -76.374258303983 Magnitude (Debye) : 1.75833 O -0.458909 -0.980976 0.993117 H -0.412237 -1.933280 1.094594 H 0.212396 -0.524312 1.473260 Water-30water-NPT-pos-1_08299 FINAL SINGLE POINT ENERGY -76.373624297960 Magnitude (Debye) : 1.73705 O -0.461598 -0.979378 0.990650 H -0.403232 -1.939074 1.070727 H 0.200917 -0.504471 1.471737 Water-30water-NPT-pos-1_08300 FINAL SINGLE POINT ENERGY -76.373107907847 Magnitude (Debye) : 1.72736 O -0.465149 -0.978086 0.987576 H -0.390374 -1.942810 1.050987 H 0.194423 -0.483400 1.475515 Water-30water-NPT-pos-1_08301 FINAL SINGLE POINT ENERGY -76.372617920726 Magnitude (Debye) : 1.72830 O -0.469361 -0.977039 0.984069 H -0.373417 -1.942233 1.035518 H 0.189452 -0.464289 1.481884 Water-30water-NPT-pos-1_08302 FINAL SINGLE POINT ENERGY -76.372458046047 Magnitude (Debye) : 1.73841 O -0.473994 -0.976072 0.980326 H -0.352321 -1.936572 1.024441 H 0.182193 -0.450469 1.487772 Water-30water-NPT-pos-1_08303 FINAL SINGLE POINT ENERGY -76.372977028892 Magnitude (Debye) : 1.75613 O -0.478881 -0.975003 0.976494 H -0.327211 -1.926662 1.017759 H 0.170219 -0.443895 1.491057 Water-30water-NPT-pos-1_08304 FINAL SINGLE POINT ENERGY -76.374057318513 Magnitude (Debye) : 1.78014 O -0.483972 -0.973706 0.972629 H -0.298332 -1.914472 1.015300 H 0.153182 -0.444405 1.491177 Water-30water-NPT-pos-1_08305 FINAL SINGLE POINT ENERGY -76.375153732214 Magnitude (Debye) : 1.80967 O -0.489341 -0.972176 0.968690 H -0.266068 -1.902154 1.016697 H 0.132834 -0.449617 1.489268 Water-30water-NPT-pos-1_08306 FINAL SINGLE POINT ENERGY -76.375772066814 Magnitude (Debye) : 1.84423 O -0.495138 -0.970570 0.964562 H -0.231084 -1.890962 1.021412 H 0.112451 -0.455445 1.487840 Water-30water-NPT-pos-1_08307 FINAL SINGLE POINT ENERGY -76.375941577167 Magnitude (Debye) : 1.88290 O -0.501492 -0.969165 0.960120 H -0.194479 -1.880626 1.028761 H 0.095410 -0.457450 1.489693 Water-30water-NPT-pos-1_08308 FINAL SINGLE POINT ENERGY -76.375897503363 Magnitude (Debye) : 1.92353 O -0.508382 -0.968222 0.955340 H -0.157789 -1.869635 1.037976 H 0.083143 -0.452777 1.496153 Water-30water-NPT-pos-1_08309 FINAL SINGLE POINT ENERGY -76.375515774892 Magnitude (Debye) : 1.96268 O -0.515577 -0.967848 0.950367 H -0.122727 -1.856168 1.048277 H 0.073974 -0.441386 1.505858 Water-30water-NPT-pos-1_08310 FINAL SINGLE POINT ENERGY -76.374700900364 Magnitude (Debye) : 1.99641 O -0.522725 -0.967978 0.945468 H -0.090790 -1.839015 1.058963 H 0.064076 -0.425456 1.515367 Water-30water-NPT-pos-1_08311 FINAL SINGLE POINT ENERGY -76.373839804700 Magnitude (Debye) : 2.02137 O -0.529496 -0.968450 0.940924 H -0.062916 -1.818103 1.069485 H 0.049512 -0.407708 1.520934 Water-30water-NPT-pos-1_08312 FINAL SINGLE POINT ENERGY -76.373461723176 Magnitude (Debye) : 2.03539 O -0.535694 -0.969078 0.936933 H -0.039318 -1.794577 1.079493 H 0.027714 -0.390055 1.519964 Water-30water-NPT-pos-1_08313 FINAL SINGLE POINT ENERGY -76.373713647165 Magnitude (Debye) : 2.03782 O -0.541292 -0.969708 0.933564 H -0.019489 -1.770493 1.088859 H -0.001995 -0.372928 1.511649 Water-30water-NPT-pos-1_08314 FINAL SINGLE POINT ENERGY -76.374300623239 Magnitude (Debye) : 2.02953 O -0.546407 -0.970264 0.930754 H -0.002424 -1.748177 1.097658 H -0.038433 -0.355126 1.497054 Water-30water-NPT-pos-1_08315 FINAL SINGLE POINT ENERGY -76.374844330775 Magnitude (Debye) : 2.01285 O -0.551250 -0.970791 0.928333 H 0.012941 -1.729385 1.106107 H -0.078999 -0.334077 1.478751 Water-30water-NPT-pos-1_08316 FINAL SINGLE POINT ENERGY -76.375279522352 Magnitude (Debye) : 1.99094 O -0.556034 -0.971441 0.926098 H 0.027250 -1.714603 1.114465 H -0.120679 -0.306796 1.459809 Water-30water-NPT-pos-1_08317 FINAL SINGLE POINT ENERGY -76.375672229883 Magnitude (Debye) : 1.96660 O -0.560865 -0.972367 0.923911 H 0.040501 -1.702893 1.122944 H -0.161421 -0.271759 1.442166 Water-30water-NPT-pos-1_08318 FINAL SINGLE POINT ENERGY -76.375759338444 Magnitude (Debye) : 1.94131 O -0.565711 -0.973586 0.921779 H 0.052223 -1.692377 1.131698 H -0.200978 -0.230656 1.425443 Water-30water-NPT-pos-1_08319 FINAL SINGLE POINT ENERGY -76.375268324330 Magnitude (Debye) : 1.91532 O -0.570464 -0.974933 0.919823 H 0.061904 -1.681030 1.140868 H -0.240425 -0.188220 1.407413 Water-30water-NPT-pos-1_08320 FINAL SINGLE POINT ENERGY -76.374482829431 Magnitude (Debye) : 1.88840 O -0.575042 -0.976150 0.918182 H 0.069388 -1.667363 1.150635 H -0.280926 -0.150154 1.385617 Water-30water-NPT-pos-1_08321 FINAL SINGLE POINT ENERGY -76.374015825821 Magnitude (Debye) : 1.86064 O -0.579457 -0.977003 0.916928 H 0.075082 -1.650751 1.161260 H -0.322838 -0.120991 1.358732 Water-30water-NPT-pos-1_08322 FINAL SINGLE POINT ENERGY -76.374147983814 Magnitude (Debye) : 1.83288 O -0.583812 -0.977367 0.916042 H 0.079925 -1.631396 1.173087 H -0.365552 -0.102728 1.327003 Water-30water-NPT-pos-1_08323 FINAL SINGLE POINT ENERGY -76.374575312199 Magnitude (Debye) : 1.80696 O -0.588270 -0.977278 0.915409 H 0.085140 -1.609997 1.186497 H -0.407730 -0.094246 1.292136 Water-30water-NPT-pos-1_08324 FINAL SINGLE POINT ENERGY -76.374750136031 Magnitude (Debye) : 1.78575 O -0.592996 -0.976963 0.914853 H 0.091813 -1.587264 1.201774 H -0.447740 -0.091363 1.256844 Water-30water-NPT-pos-1_08325 FINAL SINGLE POINT ENERGY -76.374550068126 Magnitude (Debye) : 1.77254 O -0.598104 -0.976791 0.914187 H 0.100440 -1.563488 1.218941 H -0.484200 -0.087976 1.224110 Water-30water-NPT-pos-1_08326 FINAL SINGLE POINT ENERGY -76.374399911407 Magnitude (Debye) : 1.76977 O -0.603608 -0.977117 0.913294 H 0.110717 -1.538383 1.237657 H -0.516448 -0.078811 1.196133 Water-30water-NPT-pos-1_08327 FINAL SINGLE POINT ENERGY -76.374460723026 Magnitude (Debye) : 1.77789 O -0.609429 -0.978066 0.912172 H 0.121695 -1.511282 1.257258 H -0.544669 -0.062668 1.173485 Water-30water-NPT-pos-1_08328 FINAL SINGLE POINT ENERGY -76.374385818972 Magnitude (Debye) : 1.79510 O -0.615439 -0.979455 0.910926 H 0.132126 -1.481510 1.276905 H -0.569535 -0.043177 1.155305 Water-30water-NPT-pos-1_08329 FINAL SINGLE POINT ENERGY -76.374128561384 Magnitude (Debye) : 1.81818 O -0.621519 -0.980940 0.909701 H 0.140842 -1.448712 1.295767 H -0.591770 -0.026221 1.140269 Water-30water-NPT-pos-1_08330 FINAL SINGLE POINT ENERGY -76.374115699064 Magnitude (Debye) : 1.84364 O -0.627582 -0.982200 0.908619 H 0.147047 -1.413057 1.313167 H -0.611973 -0.016735 1.127376 Water-30water-NPT-pos-1_08331 FINAL SINGLE POINT ENERGY -76.374638140184 Magnitude (Debye) : 1.86867 O -0.633590 -0.983049 0.907758 H 0.150526 -1.375299 1.328673 H -0.630677 -0.016903 1.116179 Water-30water-NPT-pos-1_08332 FINAL SINGLE POINT ENERGY -76.375448219660 Magnitude (Debye) : 1.89167 O -0.639532 -0.983472 0.907144 H 0.151685 -1.336663 1.342148 H -0.648459 -0.025616 1.106712 Water-30water-NPT-pos-1_08333 FINAL SINGLE POINT ENERGY -76.375978797667 Magnitude (Debye) : 1.91231 O -0.645419 -0.983625 0.906753 H 0.151406 -1.298656 1.353687 H -0.666039 -0.038696 1.099365 Water-30water-NPT-pos-1_08334 FINAL SINGLE POINT ENERGY -76.375974755241 Magnitude (Debye) : 1.93127 O -0.651252 -0.983779 0.906531 H 0.150732 -1.262818 1.363483 H -0.684324 -0.050035 1.094705 Water-30water-NPT-pos-1_08335 FINAL SINGLE POINT ENERGY -76.375780279427 Magnitude (Debye) : 1.94930 O -0.657012 -0.984182 0.906427 H 0.150481 -1.230449 1.371629 H -0.704321 -0.054086 1.093132 Water-30water-NPT-pos-1_08336 FINAL SINGLE POINT ENERGY -76.375680024747 Magnitude (Debye) : 1.96605 O -0.662660 -0.984880 0.906435 H 0.150969 -1.202384 1.377975 H -0.726853 -0.048944 1.094453 Water-30water-NPT-pos-1_08337 FINAL SINGLE POINT ENERGY -76.375428799532 Magnitude (Debye) : 1.97953 O -0.668161 -0.985646 0.906615 H 0.151962 -1.178968 1.382110 H -0.752202 -0.037528 1.097753 Water-30water-NPT-pos-1_08338 FINAL SINGLE POINT ENERGY -76.374870367108 Magnitude (Debye) : 1.98687 O -0.673502 -0.986103 0.907062 H 0.152884 -1.160163 1.383514 H -0.780014 -0.025601 1.101767 Water-30water-NPT-pos-1_08339 FINAL SINGLE POINT ENERGY -76.374373767943 Magnitude (Debye) : 1.98558 O -0.678706 -0.985904 0.907875 H 0.153159 -1.145718 1.381771 H -0.809489 -0.018723 1.105397 Water-30water-NPT-pos-1_08340 FINAL SINGLE POINT ENERGY -76.374409794253 Magnitude (Debye) : 1.97439 O -0.683829 -0.984852 0.909119 H 0.152545 -1.135294 1.376752 H -0.839700 -0.020271 1.107987 Water-30water-NPT-pos-1_08341 FINAL SINGLE POINT ENERGY -76.375019416082 Magnitude (Debye) : 1.95353 O -0.688947 -0.982937 0.910806 H 0.151325 -1.128523 1.368683 H -0.869883 -0.030678 1.109387 Water-30water-NPT-pos-1_08342 FINAL SINGLE POINT ENERGY -76.375736776155 Magnitude (Debye) : 1.92482 O -0.694130 -0.980337 0.912888 H 0.150256 -1.124990 1.358085 H -0.899681 -0.047383 1.109975 Water-30water-NPT-pos-1_08343 FINAL SINGLE POINT ENERGY -76.376024116542 Magnitude (Debye) : 1.89156 O -0.699415 -0.977387 0.915262 H 0.150256 -1.124180 1.345612 H -0.929280 -0.065375 1.110621 Water-30water-NPT-pos-1_08344 FINAL SINGLE POINT ENERGY -76.375834554530 Magnitude (Debye) : 1.85773 O -0.704789 -0.974484 0.917798 H 0.151977 -1.125413 1.331855 H -0.959267 -0.078799 1.112477 Water-30water-NPT-pos-1_08345 FINAL SINGLE POINT ENERGY -76.375450103965 Magnitude (Debye) : 1.82679 O -0.710217 -0.971920 0.920390 H 0.155479 -1.127794 1.317191 H -0.989962 -0.083687 1.116467 Water-30water-NPT-pos-1_08346 FINAL SINGLE POINT ENERGY -76.374854151190 Magnitude (Debye) : 1.80065 O -0.715699 -0.969742 0.922988 H 0.160186 -1.130245 1.301766 H -1.020540 -0.080241 1.122750 Water-30water-NPT-pos-1_08347 FINAL SINGLE POINT ENERGY -76.373841147122 Magnitude (Debye) : 1.77971 O -0.721293 -0.967773 0.925611 H 0.165092 -1.131621 1.285586 H -1.048851 -0.072446 1.130699 Water-30water-NPT-pos-1_08348 FINAL SINGLE POINT ENERGY -76.372680721454 Magnitude (Debye) : 1.76374 O -0.727097 -0.965762 0.928307 H 0.169118 -1.130866 1.268644 H -1.072226 -0.065470 1.139346 Water-30water-NPT-pos-1_08349 FINAL SINGLE POINT ENERGY -76.372001642400 Magnitude (Debye) : 1.75259 O -0.733194 -0.963531 0.931121 H 0.171446 -1.127148 1.251026 H -1.088489 -0.063210 1.147868 Water-30water-NPT-pos-1_08350 FINAL SINGLE POINT ENERGY -76.372185582571 Magnitude (Debye) : 1.74676 O -0.739631 -0.961039 0.934069 H 0.171777 -1.119946 1.232980 H -1.096631 -0.067061 1.155839 Water-30water-NPT-pos-1_08351 FINAL SINGLE POINT ENERGY -76.373000907559 Magnitude (Debye) : 1.74745 O -0.746398 -0.958394 0.937122 H 0.170425 -1.109089 1.214910 H -1.097066 -0.075612 1.163342 Water-30water-NPT-pos-1_08352 FINAL SINGLE POINT ENERGY -76.373885003845 Magnitude (Debye) : 1.75641 O -0.753430 -0.955840 0.940208 H 0.168226 -1.094747 1.197301 H -1.091554 -0.084938 1.170993 Water-30water-NPT-pos-1_08353 FINAL SINGLE POINT ENERGY -76.374535660075 Magnitude (Debye) : 1.77523 O -0.760623 -0.953683 0.943226 H 0.166256 -1.077363 1.180609 H -1.082663 -0.089729 1.179783 Water-30water-NPT-pos-1_08354 FINAL SINGLE POINT ENERGY -76.375110794185 Magnitude (Debye) : 1.80441 O -0.767877 -0.952160 0.946087 H 0.165414 -1.057560 1.165138 H -1.072694 -0.085638 1.190538 Water-30water-NPT-pos-1_08355 FINAL SINGLE POINT ENERGY -76.375583135677 Magnitude (Debye) : 1.84233 O -0.775140 -0.951271 0.948777 H 0.165978 -1.036059 1.150954 H -1.062615 -0.071954 1.203172 Water-30water-NPT-pos-1_08356 FINAL SINGLE POINT ENERGY -76.375537507939 Magnitude (Debye) : 1.88520 O -0.782399 -0.950749 0.951377 H 0.167354 -1.013638 1.137848 H -1.051993 -0.052245 1.216430 Water-30water-NPT-pos-1_08357 FINAL SINGLE POINT ENERGY -76.374881241066 Magnitude (Debye) : 1.92815 O -0.789635 -0.950187 0.954029 H 0.168212 -0.991158 1.125408 H -1.039935 -0.032250 1.228433 Water-30water-NPT-pos-1_08358 FINAL SINGLE POINT ENERGY -76.374116144507 Magnitude (Debye) : 1.96662 O -0.796792 -0.949207 0.956878 H 0.167029 -0.969603 1.113169 H -1.026036 -0.017143 1.237471 Water-30water-NPT-pos-1_08359 FINAL SINGLE POINT ENERGY -76.373790785914 Magnitude (Debye) : 1.99731 O -0.803796 -0.947561 0.960022 H 0.162775 -0.950093 1.100769 H -1.010763 -0.009896 1.242515 Water-30water-NPT-pos-1_08360 FINAL SINGLE POINT ENERGY -76.373978944953 Magnitude (Debye) : 2.01847 O -0.810583 -0.945174 0.963492 H 0.155455 -0.933802 1.088036 H -0.995386 -0.010679 1.243410 Water-30water-NPT-pos-1_08361 FINAL SINGLE POINT ENERGY -76.374273400630 Magnitude (Debye) : 2.03005 O -0.817119 -0.942149 0.967241 H 0.146248 -0.921817 1.074987 H -0.981714 -0.016850 1.240885 Water-30water-NPT-pos-1_08362 FINAL SINGLE POINT ENERGY -76.374299745235 Magnitude (Debye) : 2.03350 O -0.823407 -0.938740 0.971154 H 0.137155 -0.915025 1.061764 H -0.971718 -0.023494 1.236389 Water-30water-NPT-pos-1_08363 FINAL SINGLE POINT ENERGY -76.374221430096 Magnitude (Debye) : 2.03115 O -0.829464 -0.935264 0.975093 H 0.130195 -0.914003 1.048551 H -0.967012 -0.024987 1.231627 Water-30water-NPT-pos-1_08364 FINAL SINGLE POINT ENERGY -76.374448213012 Magnitude (Debye) : 2.02477 O -0.835309 -0.931942 0.978953 H 0.126425 -0.918945 1.035515 H -0.968305 -0.017672 1.227767 Water-30water-NPT-pos-1_08365 FINAL SINGLE POINT ENERGY -76.374817206859 Magnitude (Debye) : 2.01438 O -0.840940 -0.928759 0.982704 H 0.125345 -0.929605 1.022814 H -0.975108 -0.002096 1.224853 Water-30water-NPT-pos-1_08366 FINAL SINGLE POINT ENERGY -76.374816698015 Magnitude (Debye) : 1.99854 O -0.846339 -0.925492 0.986384 H 0.125084 -0.945292 1.010639 H -0.985917 0.017328 1.221982 Water-30water-NPT-pos-1_08367 FINAL SINGLE POINT ENERGY -76.374428103630 Magnitude (Debye) : 1.97570 O -0.851489 -0.921863 0.990052 H 0.123244 -0.964932 0.999245 H -0.998741 0.034867 1.218034 Water-30water-NPT-pos-1_08368 FINAL SINGLE POINT ENERGY -76.374155572631 Magnitude (Debye) : 1.94540 O -0.856399 -0.917687 0.993740 H 0.117890 -0.987199 0.988940 H -1.011627 0.045956 1.212255 Water-30water-NPT-pos-1_08369 FINAL SINGLE POINT ENERGY -76.374381487147 Magnitude (Debye) : 1.90873 O -0.861124 -0.912942 0.997443 H 0.108255 -1.010702 0.980055 H -1.023004 0.048476 1.204475 Water-30water-NPT-pos-1_08370 FINAL SINGLE POINT ENERGY -76.374943830210 Magnitude (Debye) : 1.86834 O -0.865767 -0.907781 1.001109 H 0.094991 -1.034204 0.972893 H -1.031890 0.043193 1.195114 Water-30water-NPT-pos-1_08371 FINAL SINGLE POINT ENERGY -76.375270314378 Magnitude (Debye) : 1.82830 O -0.870457 -0.902519 1.004644 H 0.079943 -1.056753 0.967687 H -1.037993 0.033745 1.185118 Water-30water-NPT-pos-1_08372 FINAL SINGLE POINT ENERGY -76.375031033320 Magnitude (Debye) : 1.79368 O -0.875311 -0.897582 1.007930 H 0.065492 -1.077722 0.964579 H -1.041637 0.025927 1.175781 Water-30water-NPT-pos-1_08373 FINAL SINGLE POINT ENERGY -76.374557711435 Magnitude (Debye) : 1.76912 O -0.880411 -0.893382 1.010856 H 0.053635 -1.096698 0.963643 H -1.043337 0.025618 1.168336 Water-30water-NPT-pos-1_08374 FINAL SINGLE POINT ENERGY -76.374279964094 Magnitude (Debye) : 1.75722 O -0.885801 -0.890129 1.013356 H 0.045219 -1.113271 0.964924 H -1.043131 0.035570 1.163414 Water-30water-NPT-pos-1_08375 FINAL SINGLE POINT ENERGY -76.374003729653 Magnitude (Debye) : 1.75772 O -0.891489 -0.887726 1.015426 H 0.039718 -1.126883 0.968459 H -1.040226 0.053470 1.160821 Water-30water-NPT-pos-1_08376 FINAL SINGLE POINT ENERGY -76.373480862661 Magnitude (Debye) : 1.76830 O -0.897457 -0.885850 1.017108 H 0.035609 -1.136875 0.974254 H -1.033406 0.073396 1.159877 Water-30water-NPT-pos-1_08377 FINAL SINGLE POINT ENERGY -76.373077809336 Magnitude (Debye) : 1.78596 O -0.903653 -0.884151 1.018456 H 0.031123 -1.142708 0.982240 H -1.021770 0.089068 1.159906 Water-30water-NPT-pos-1_08378 FINAL SINGLE POINT ENERGY -76.373339973501 Magnitude (Debye) : 1.80818 O -0.910016 -0.882375 1.019518 H 0.024975 -1.144238 0.992247 H -1.005170 0.096254 1.160520 Water-30water-NPT-pos-1_08379 FINAL SINGLE POINT ENERGY -76.374332694340 Magnitude (Debye) : 1.83337 O -0.916490 -0.880426 1.020322 H 0.016847 -1.141899 1.004014 H -0.984259 0.093815 1.161680 Water-30water-NPT-pos-1_08380 FINAL SINGLE POINT ENERGY -76.375468899132 Magnitude (Debye) : 1.86093 O -0.923046 -0.878368 1.020865 H 0.007491 -1.136750 1.017228 H -0.960302 0.083919 1.163704 Water-30water-NPT-pos-1_08381 FINAL SINGLE POINT ENERGY -76.376051915838 Magnitude (Debye) : 1.89106 O -0.929673 -0.876408 1.021116 H -0.001586 -1.130346 1.031574 H -0.934843 0.071595 1.167242 Water-30water-NPT-pos-1_08382 FINAL SINGLE POINT ENERGY -76.376000432421 Magnitude (Debye) : 1.92409 O -0.936363 -0.874809 1.021027 H -0.008829 -1.124458 1.046755 H -0.909312 0.063066 1.173107 Water-30water-NPT-pos-1_08383 FINAL SINGLE POINT ENERGY -76.375710489132 Magnitude (Debye) : 1.95939 O -0.943080 -0.873725 1.020570 H -0.013475 -1.120692 1.062480 H -0.884805 0.062698 1.181873 Water-30water-NPT-pos-1_08384 FINAL SINGLE POINT ENERGY -76.375246191528 Magnitude (Debye) : 1.99418 O -0.949714 -0.873053 1.019770 H -0.016098 -1.120175 1.078393 H -0.862259 0.070302 1.193429 Water-30water-NPT-pos-1_08385 FINAL SINGLE POINT ENERGY -76.374375468712 Magnitude (Debye) : 2.02416 O -0.956079 -0.872460 1.018713 H -0.018481 -1.123467 1.094024 H -0.842746 0.081444 1.206913 Water-30water-NPT-pos-1_08386 FINAL SINGLE POINT ENERGY -76.373330821131 Magnitude (Debye) : 2.04498 O -0.961961 -0.871555 1.017524 H -0.022894 -1.130688 1.108790 H -0.827456 0.090353 1.221081 Water-30water-NPT-pos-1_08387 FINAL SINGLE POINT ENERGY -76.372774620058 Magnitude (Debye) : 2.05365 O -0.967189 -0.870055 1.016324 H -0.031188 -1.141753 1.122088 H -0.817393 0.092650 1.234769 Water-30water-NPT-pos-1_08388 FINAL SINGLE POINT ENERGY -76.373103166714 Magnitude (Debye) : 2.04909 O -0.971693 -0.867849 1.015201 H -0.044119 -1.156568 1.133419 H -0.813055 0.086623 1.247195 Water-30water-NPT-pos-1_08389 FINAL SINGLE POINT ENERGY -76.374067973409 Magnitude (Debye) : 2.03215 O -0.975522 -0.865008 1.014185 H -0.061111 -1.175129 1.142516 H -0.814235 0.073531 1.258156 Water-30water-NPT-pos-1_08390 FINAL SINGLE POINT ENERGY -76.375003489474 Magnitude (Debye) : 2.00567 O -0.978827 -0.861770 1.013231 H -0.080506 -1.197490 1.149389 H -0.819953 0.057385 1.268188 Water-30water-NPT-pos-1_08391 FINAL SINGLE POINT ENERGY -76.375522201692 Magnitude (Debye) : 1.97391 O -0.981809 -0.858487 1.012232 H -0.100253 -1.223596 1.154281 H -0.828598 0.043973 1.278541 Water-30water-NPT-pos-1_08392 FINAL SINGLE POINT ENERGY -76.375818819342 Magnitude (Debye) : 1.94135 O -0.984646 -0.855507 1.011064 H -0.118831 -1.252972 1.157500 H -0.838362 0.038580 1.290688 Water-30water-NPT-pos-1_08393 FINAL SINGLE POINT ENERGY -76.376020221532 Magnitude (Debye) : 1.91084 O -0.987423 -0.852997 1.009656 H -0.135888 -1.284419 1.159242 H -0.847806 0.042924 1.305401 Water-30water-NPT-pos-1_08394 FINAL SINGLE POINT ENERGY -76.375739778329 Magnitude (Debye) : 1.88305 O -0.990124 -0.850868 1.008043 H -0.152216 -1.316004 1.159528 H -0.856136 0.053865 1.322107 Water-30water-NPT-pos-1_08395 FINAL SINGLE POINT ENERGY -76.374842431503 Magnitude (Debye) : 1.85738 O -0.992689 -0.848874 1.006333 H -0.169108 -1.345443 1.158279 H -0.863001 0.065330 1.339224 Water-30water-NPT-pos-1_08396 FINAL SINGLE POINT ENERGY -76.373878936503 Magnitude (Debye) : 1.83338 O -0.995083 -0.846773 1.004646 H -0.187565 -1.370710 1.155451 H -0.868160 0.071486 1.355057 Water-30water-NPT-pos-1_08397 FINAL SINGLE POINT ENERGY -76.373521847021 Magnitude (Debye) : 1.81141 O -0.997342 -0.844426 1.003058 H -0.207699 -1.390595 1.151160 H -0.871325 0.068806 1.368503 Water-30water-NPT-pos-1_08398 FINAL SINGLE POINT ENERGY -76.373882706281 Magnitude (Debye) : 1.79284 O -0.999575 -0.841814 1.001568 H -0.228518 -1.404999 1.145721 H -0.872125 0.056815 1.379414 Water-30water-NPT-pos-1_08399 FINAL SINGLE POINT ENERGY -76.374453542243 Magnitude (Debye) : 1.78005 O -1.001946 -0.839040 1.000082 H -0.248105 -1.414888 1.139589 H -0.870082 0.038112 1.388767 Water-30water-NPT-pos-1_08400 FINAL SINGLE POINT ENERGY -76.374743424064 Magnitude (Debye) : 1.77612 O -1.004633 -0.836311 0.998433 H -0.264219 -1.421886 1.133189 H -0.864586 0.017788 1.398614 Water-30water-NPT-pos-1_08401 FINAL SINGLE POINT ENERGY -76.374878880605 Magnitude (Debye) : 1.78359 O -1.007775 -0.833880 0.996427 H -0.275151 -1.427560 1.126725 H -0.854994 0.001660 1.411483 Water-30water-NPT-pos-1_08402 FINAL SINGLE POINT ENERGY -76.375229032399 Magnitude (Debye) : 1.80278 O -1.011410 -0.831907 0.993953 H -0.280483 -1.432691 1.120052 H -0.841029 -0.006719 1.429013 Water-30water-NPT-pos-1_08403 FINAL SINGLE POINT ENERGY -76.375532872332 Magnitude (Debye) : 1.83088 O -1.015437 -0.830337 0.991068 H -0.281283 -1.436989 1.112700 H -0.823295 -0.008356 1.450610 Water-30water-NPT-pos-1_08404 FINAL SINGLE POINT ENERGY -76.375295367924 Magnitude (Debye) : 1.86292 O -1.019642 -0.828937 0.987987 H -0.279644 -1.439433 1.104014 H -0.803393 -0.007924 1.473508 Water-30water-NPT-pos-1_08405 FINAL SINGLE POINT ENERGY -76.374711219083 Magnitude (Debye) : 1.89368 O -1.023781 -0.827444 0.984985 H -0.277851 -1.438982 1.093349 H -0.783467 -0.010715 1.494193 Water-30water-NPT-pos-1_08406 FINAL SINGLE POINT ENERGY -76.374444736102 Magnitude (Debye) : 1.91917 O -1.027660 -0.825677 0.982293 H -0.277606 -1.435212 1.080216 H -0.765565 -0.020250 1.509832 Water-30water-NPT-pos-1_08407 FINAL SINGLE POINT ENERGY -76.374824696382 Magnitude (Debye) : 1.93719 O -1.031185 -0.823565 0.980035 H -0.279544 -1.428648 1.064345 H -0.751143 -0.037394 1.519051 Water-30water-NPT-pos-1_08408 FINAL SINGLE POINT ENERGY -76.375511472339 Magnitude (Debye) : 1.94737 O -1.034374 -0.821146 0.978200 H -0.283141 -1.420726 1.045647 H -0.740724 -0.060281 1.522278 Water-30water-NPT-pos-1_08409 FINAL SINGLE POINT ENERGY -76.375870811185 Magnitude (Debye) : 1.95117 O -1.037345 -0.818571 0.976641 H -0.287049 -1.413414 1.024104 H -0.733724 -0.084626 1.521827 Water-30water-NPT-pos-1_08410 FINAL SINGLE POINT ENERGY -76.375742158528 Magnitude (Debye) : 1.95124 O -1.040268 -0.816083 0.975113 H -0.289842 -1.408516 0.999678 H -0.728608 -0.104716 1.521428 Water-30water-NPT-pos-1_08411 FINAL SINGLE POINT ENERGY -76.375658156670 Magnitude (Debye) : 1.94986 O -1.043273 -0.813934 0.973376 H -0.290858 -1.406911 0.972323 H -0.723675 -0.115598 1.524689 Water-30water-NPT-pos-1_08412 FINAL SINGLE POINT ENERGY -76.375858953352 Magnitude (Debye) : 1.94734 O -1.046353 -0.812242 0.971333 H -0.290666 -1.408139 0.942114 H -0.718286 -0.115826 1.532893 Water-30water-NPT-pos-1_08413 FINAL SINGLE POINT ENERGY -76.375813396552 Magnitude (Debye) : 1.94173 O -1.049348 -0.810930 0.969082 H -0.290801 -1.410618 0.909407 H -0.713467 -0.108317 1.544051 Water-30water-NPT-pos-1_08414 FINAL SINGLE POINT ENERGY -76.375237858340 Magnitude (Debye) : 1.93042 O -1.052040 -0.809804 0.966832 H -0.292979 -1.412344 0.874862 H -0.711162 -0.098341 1.554274 Water-30water-NPT-pos-1_08415 FINAL SINGLE POINT ENERGY -76.374621819338 Magnitude (Debye) : 1.91182 O -1.054275 -0.808684 0.964775 H -0.298302 -1.411625 0.839334 H -0.713022 -0.090775 1.559925 Water-30water-NPT-pos-1_08416 FINAL SINGLE POINT ENERGY -76.374535591023 Magnitude (Debye) : 1.88616 O -1.056026 -0.807463 0.963002 H -0.306775 -1.407530 0.803725 H -0.719645 -0.088498 1.558959 Water-30water-NPT-pos-1_08417 FINAL SINGLE POINT ENERGY -76.374943791766 Magnitude (Debye) : 1.85558 O -1.057407 -0.806128 0.961477 H -0.317241 -1.400007 0.768823 H -0.730351 -0.091874 1.551400 Water-30water-NPT-pos-1_08418 FINAL SINGLE POINT ENERGY -76.375271988924 Magnitude (Debye) : 1.82397 O -1.058640 -0.804768 0.960038 H -0.327707 -1.389722 0.735149 H -0.743276 -0.098715 1.539370 Water-30water-NPT-pos-1_08419 FINAL SINGLE POINT ENERGY -76.375087219997 Magnitude (Debye) : 1.79640 O -1.060004 -0.803576 0.958427 H -0.335954 -1.377642 0.702931 H -0.755739 -0.104748 1.526652 Water-30water-NPT-pos-1_08420 FINAL SINGLE POINT ENERGY -76.374686638543 Magnitude (Debye) : 1.77774 O -1.061744 -0.802794 0.956373 H -0.340241 -1.364489 0.672251 H -0.765058 -0.105178 1.517317 Water-30water-NPT-pos-1_08421 FINAL SINGLE POINT ENERGY -76.374556718807 Magnitude (Debye) : 1.77086 O -1.063980 -0.802573 0.953722 H -0.339824 -1.350305 0.643300 H -0.769740 -0.097409 1.513493 Water-30water-NPT-pos-1_08422 FINAL SINGLE POINT ENERGY -76.374454312684 Magnitude (Debye) : 1.77564 O -1.066652 -0.802857 0.950529 H -0.335060 -1.334415 0.616551 H -0.770222 -0.082971 1.513863 Water-30water-NPT-pos-1_08423 FINAL SINGLE POINT ENERGY -76.373994973567 Magnitude (Debye) : 1.78957 O -1.069574 -0.803429 0.946997 H -0.327146 -1.315775 0.592721 H -0.768398 -0.066516 1.514619 Water-30water-NPT-pos-1_08424 FINAL SINGLE POINT ENERGY -76.373510419744 Magnitude (Debye) : 1.80924 O -1.072535 -0.804046 0.943356 H -0.317624 -1.293488 0.572534 H -0.766486 -0.053058 1.511739 Water-30water-NPT-pos-1_08425 FINAL SINGLE POINT ENERGY -76.373623029740 Magnitude (Debye) : 1.83163 O -1.075374 -0.804536 0.939761 H -0.307874 -1.267227 0.556461 H -0.766184 -0.045929 1.502657 Water-30water-NPT-pos-1_08426 FINAL SINGLE POINT ENERGY -76.374478874228 Magnitude (Debye) : 1.85472 O -1.078009 -0.804833 0.936260 H -0.298736 -1.237389 0.544498 H -0.768314 -0.045932 1.486896 Water-30water-NPT-pos-1_08427 FINAL SINGLE POINT ENERGY -76.375516653513 Magnitude (Debye) : 1.87766 O -1.080450 -0.804986 0.932791 H -0.290338 -1.205061 0.536075 H -0.772743 -0.051152 1.466121 Water-30water-NPT-pos-1_08428 FINAL SINGLE POINT ENERGY -76.376016732530 Magnitude (Debye) : 1.90071 O -1.082784 -0.805158 0.929196 H -0.282173 -1.171819 0.530143 H -0.778512 -0.057224 1.443793 Water-30water-NPT-pos-1_08429 FINAL SINGLE POINT ENERGY -76.375906487000 Magnitude (Debye) : 1.92479 O -1.085126 -0.805576 0.925286 H -0.273447 -1.139392 0.525446 H -0.784321 -0.058572 1.424112 Water-30water-NPT-pos-1_08430 FINAL SINGLE POINT ENERGY -76.375723046721 Magnitude (Debye) : 1.95021 O -1.087541 -0.806397 0.920932 H -0.263619 -1.109259 0.520923 H -0.789508 -0.051021 1.410119 Water-30water-NPT-pos-1_08431 FINAL SINGLE POINT ENERGY -76.375550079776 Magnitude (Debye) : 1.97534 O -1.089953 -0.807559 0.916162 H -0.252890 -1.082390 0.516024 H -0.794946 -0.034453 1.401994 Water-30water-NPT-pos-1_08432 FINAL SINGLE POINT ENERGY -76.374995151336 Magnitude (Debye) : 1.99659 O -1.092163 -0.808780 0.911144 H -0.242326 -1.059221 0.510799 H -0.802832 -0.012860 1.397241 Water-30water-NPT-pos-1_08433 FINAL SINGLE POINT ENERGY -76.374148766543 Magnitude (Debye) : 2.00982 O -1.093938 -0.809705 0.906083 H -0.233497 -1.039840 0.505693 H -0.815507 0.008189 1.392467 Water-30water-NPT-pos-1_08434 FINAL SINGLE POINT ENERGY -76.373658044274 Magnitude (Debye) : 2.01195 O -1.095112 -0.810052 0.901141 H -0.227823 -1.024212 0.501214 H -0.834434 0.024110 1.385005 Water-30water-NPT-pos-1_08435 FINAL SINGLE POINT ENERGY -76.373979493568 Magnitude (Debye) : 2.00169 O -1.095634 -0.809673 0.896395 H -0.225971 -1.012318 0.497649 H -0.859826 0.032598 1.373612 Water-30water-NPT-pos-1_08436 FINAL SINGLE POINT ENERGY -76.374907299750 Magnitude (Debye) : 1.97969 O -1.095582 -0.808580 0.891834 H -0.227538 -1.004176 0.494912 H -0.890723 0.034041 1.358588 Water-30water-NPT-pos-1_08437 FINAL SINGLE POINT ENERGY -76.375754157181 Magnitude (Debye) : 1.94856 O -1.095135 -0.806945 0.887372 H -0.231113 -0.999794 0.492574 H -0.925303 0.031511 1.341605 Water-30water-NPT-pos-1_08438 FINAL SINGLE POINT ENERGY -76.376041974455 Magnitude (Debye) : 1.91257 O -1.094526 -0.805070 0.882870 H -0.234721 -0.999062 0.490040 H -0.961380 0.030063 1.325214 Water-30water-NPT-pos-1_08439 FINAL SINGLE POINT ENERGY -76.375939460226 Magnitude (Debye) : 1.87644 O -1.093959 -0.803281 0.878193 H -0.236559 -1.001602 0.486850 H -0.997070 0.034749 1.311737 Water-30water-NPT-pos-1_08440 FINAL SINGLE POINT ENERGY -76.375678645376 Magnitude (Debye) : 1.84365 O -1.093545 -0.801756 0.873293 H -0.235709 -1.006638 0.482978 H -1.031210 0.047669 1.301812 Water-30water-NPT-pos-1_08441 FINAL SINGLE POINT ENERGY -76.374986863727 Magnitude (Debye) : 1.81542 O -1.093302 -0.800423 0.868242 H -0.232462 -1.012992 0.478946 H -1.063159 0.066416 1.293783 Water-30water-NPT-pos-1_08442 FINAL SINGLE POINT ENERGY -76.373759760882 Magnitude (Debye) : 1.79127 O -1.093204 -0.799057 0.863181 H -0.228069 -1.019269 0.475655 H -1.092312 0.085623 1.284700 Water-30water-NPT-pos-1_08443 FINAL SINGLE POINT ENERGY -76.372559666203 Magnitude (Debye) : 1.77029 O -1.093228 -0.797433 0.858235 H -0.224098 -1.024135 0.474045 H -1.117884 0.099918 1.271914 Water-30water-NPT-pos-1_08444 FINAL SINGLE POINT ENERGY -76.372076020900 Magnitude (Debye) : 1.75216 O -1.093375 -0.795436 0.853458 H -0.221754 -1.026573 0.474782 H -1.139054 0.106039 1.254065 Water-30water-NPT-pos-1_08445 FINAL SINGLE POINT ENERGY -76.372413403036 Magnitude (Debye) : 1.73754 O -1.093671 -0.793104 0.848827 H -0.221419 -1.026045 0.478053 H -1.155236 0.103806 1.231385 Water-30water-NPT-pos-1_08446 FINAL SINGLE POINT ENERGY -76.373004005685 Magnitude (Debye) : 1.72824 O -1.094165 -0.790638 0.844247 H -0.222491 -1.022538 0.483510 H -1.166312 0.096384 1.205611 Water-30water-NPT-pos-1_08447 FINAL SINGLE POINT ENERGY -76.373301214262 Magnitude (Debye) : 1.72682 O -1.094915 -0.788381 0.839580 H -0.223531 -1.016493 0.490355 H -1.172737 0.089740 1.179554 Water-30water-NPT-pos-1_08448 FINAL SINGLE POINT ENERGY -76.373541043633 Magnitude (Debye) : 1.73578 O -1.095975 -0.786699 0.834703 H -0.222733 -1.008620 0.497576 H -1.175356 0.090476 1.156057 Water-30water-NPT-pos-1_08449 FINAL SINGLE POINT ENERGY -76.374144268596 Magnitude (Debye) : 1.75594 O -1.097385 -0.785760 0.829578 H -0.218650 -0.999615 0.504298 H -1.174936 0.101968 1.136499 Water-30water-NPT-pos-1_08450 FINAL SINGLE POINT ENERGY -76.374725263604 Magnitude (Debye) : 1.78526 O -1.099156 -0.785395 0.824283 H -0.210957 -0.989927 0.510104 H -1.171821 0.121759 1.120095 Water-30water-NPT-pos-1_08451 FINAL SINGLE POINT ENERGY -76.374746527992 Magnitude (Debye) : 1.81929 O -1.101233 -0.785200 0.818949 H -0.200818 -0.979727 0.515143 H -1.166104 0.143207 1.104814 Water-30water-NPT-pos-1_08452 FINAL SINGLE POINT ENERGY -76.374476749890 Magnitude (Debye) : 1.85299 O -1.103495 -0.784763 0.813678 H -0.190531 -0.969076 0.519954 H -1.158024 0.159434 1.088811 Water-30water-NPT-pos-1_08453 FINAL SINGLE POINT ENERGY -76.374534033206 Magnitude (Debye) : 1.88248 O -1.105777 -0.783823 0.808500 H -0.182633 -0.958168 0.525118 H -1.148157 0.166182 1.071229 Water-30water-NPT-pos-1_08454 FINAL SINGLE POINT ENERGY -76.375090138250 Magnitude (Debye) : 1.90558 O -1.107927 -0.782317 0.803384 H -0.178955 -0.947481 0.530959 H -1.137379 0.162938 1.052336 Water-30water-NPT-pos-1_08455 FINAL SINGLE POINT ENERGY -76.375662639931 Magnitude (Debye) : 1.92194 O -1.109847 -0.780387 0.798248 H -0.179975 -0.937795 0.537371 H -1.126731 0.153027 1.033383 Water-30water-NPT-pos-1_08456 FINAL SINGLE POINT ENERGY -76.375749156552 Magnitude (Debye) : 1.93289 O -1.111529 -0.778347 0.792995 H -0.184602 -0.930115 0.543791 H -1.117266 0.142816 1.016262 Water-30water-NPT-pos-1_08457 FINAL SINGLE POINT ENERGY -76.375589429808 Magnitude (Debye) : 1.94078 O -1.113051 -0.776549 0.787543 H -0.190439 -0.925488 0.549331 H -1.109857 0.139302 1.002837 Water-30water-NPT-pos-1_08458 FINAL SINGLE POINT ENERGY -76.375696438699 Magnitude (Debye) : 1.94747 O -1.114540 -0.775162 0.781879 H -0.194653 -0.924766 0.553051 H -1.105072 0.146189 0.994027 Water-30water-NPT-pos-1_08459 FINAL SINGLE POINT ENERGY -76.375865415593 Magnitude (Debye) : 1.95266 O -1.116099 -0.774028 0.776066 H -0.195281 -0.928331 0.554330 H -1.103187 0.161334 0.989320 Water-30water-NPT-pos-1_08460 FINAL SINGLE POINT ENERGY -76.375620200890 Magnitude (Debye) : 1.95393 O -1.117736 -0.772775 0.770202 H -0.192350 -0.935947 0.553146 H -1.104228 0.178352 0.987224 Water-30water-NPT-pos-1_08461 FINAL SINGLE POINT ENERGY -76.375094150366 Magnitude (Debye) : 1.94832 O -1.119354 -0.771050 0.764359 H -0.187937 -0.946817 0.550069 H -1.108001 0.190522 0.986167 Water-30water-NPT-pos-1_08462 FINAL SINGLE POINT ENERGY -76.374826735722 Magnitude (Debye) : 1.93392 O -1.120809 -0.768672 0.758554 H -0.185118 -0.959806 0.546003 H -1.114101 0.193588 0.985122 Water-30water-NPT-pos-1_08463 FINAL SINGLE POINT ENERGY -76.375061927292 Magnitude (Debye) : 1.91066 O -1.121984 -0.765673 0.752749 H -0.186570 -0.973706 0.541863 H -1.121942 0.186863 0.983863 Water-30water-NPT-pos-1_08464 FINAL SINGLE POINT ENERGY -76.375459892077 Magnitude (Debye) : 1.88035 O -1.122844 -0.762292 0.746852 H -0.193535 -0.987484 0.538306 H -1.130842 0.173331 0.983032 Water-30water-NPT-pos-1_08465 FINAL SINGLE POINT ENERGY -76.375510441096 Magnitude (Debye) : 1.84656 O -1.123462 -0.758917 0.740746 H -0.205339 -1.000469 0.535567 H -1.140154 0.158906 0.984036 Water-30water-NPT-pos-1_08466 FINAL SINGLE POINT ENERGY -76.375217933634 Magnitude (Debye) : 1.81401 O -1.124019 -0.755954 0.734320 H -0.219436 -1.012473 0.533438 H -1.149352 0.150244 0.988587 Water-30water-NPT-pos-1_08467 FINAL SINGLE POINT ENERGY -76.374937095503 Magnitude (Debye) : 1.78737 O -1.124771 -0.753606 0.727528 H -0.232074 -1.023743 0.531392 H -1.157978 0.151085 0.997746 Water-30water-NPT-pos-1_08468 FINAL SINGLE POINT ENERGY -76.374570176477 Magnitude (Debye) : 1.76933 O -1.125973 -0.751736 0.720426 H -0.239738 -1.034645 0.528932 H -1.165474 0.159688 1.011046 Water-30water-NPT-pos-1_08469 FINAL SINGLE POINT ENERGY -76.373867613697 Magnitude (Debye) : 1.75975 O -1.127782 -0.749982 0.713145 H -0.240915 -1.045134 0.526018 H -1.171138 0.170161 1.026613 Water-30water-NPT-pos-1_08470 FINAL SINGLE POINT ENERGY -76.373031363297 Magnitude (Debye) : 1.75651 O -1.130176 -0.748006 0.705807 H -0.237002 -1.054451 0.523249 H -1.174297 0.176133 1.042149 Water-30water-NPT-pos-1_08471 FINAL SINGLE POINT ENERGY -76.372569231458 Magnitude (Debye) : 1.75751 O -1.132995 -0.745644 0.698479 H -0.231499 -1.061330 0.521641 H -1.174491 0.173518 1.055884 Water-30water-NPT-pos-1_08472 FINAL SINGLE POINT ENERGY -76.372809043436 Magnitude (Debye) : 1.76172 O -1.136029 -0.742927 0.691154 H -0.228239 -1.064563 0.522193 H -1.171559 0.161576 1.067131 Water-30water-NPT-pos-1_08473 FINAL SINGLE POINT ENERGY -76.373586755004 Magnitude (Debye) : 1.76923 O -1.139111 -0.740048 0.683755 H -0.229801 -1.063503 0.525516 H -1.165640 0.142932 1.076530 Water-30water-NPT-pos-1_08474 FINAL SINGLE POINT ENERGY -76.374418843004 Magnitude (Debye) : 1.78115 O -1.142182 -0.737295 0.676155 H -0.236605 -1.058351 0.531643 H -1.157109 0.122823 1.085995 Water-30water-NPT-pos-1_08475 FINAL SINGLE POINT ENERGY -76.375060997038 Magnitude (Debye) : 1.79937 O -1.145317 -0.734939 0.668223 H -0.246636 -1.050228 0.540019 H -1.146479 0.107130 1.098036 Water-30water-NPT-pos-1_08476 FINAL SINGLE POINT ENERGY -76.375563728062 Magnitude (Debye) : 1.82561 O -1.148712 -0.733056 0.659910 H -0.255925 -1.040987 0.549685 H -1.134307 0.099317 1.114268 Water-30water-NPT-pos-1_08477 FINAL SINGLE POINT ENERGY -76.375839083847 Magnitude (Debye) : 1.85962 O -1.152582 -0.731438 0.651318 H -0.260149 -1.032621 0.559624 H -1.121253 0.098331 1.134014 Water-30water-NPT-pos-1_08478 FINAL SINGLE POINT ENERGY -76.375724899614 Magnitude (Debye) : 1.89811 O -1.157004 -0.729715 0.642671 H -0.257123 -1.026409 0.569132 H -1.108194 0.099613 1.154418 Water-30water-NPT-pos-1_08479 FINAL SINGLE POINT ENERGY -76.375255247820 Magnitude (Debye) : 1.93592 O -1.161817 -0.727568 0.634214 H -0.248450 -1.022417 0.577903 H -1.096215 0.098072 1.171953 Water-30water-NPT-pos-1_08480 FINAL SINGLE POINT ENERGY -76.374704624787 Magnitude (Debye) : 1.96807 O -1.166676 -0.724854 0.626135 H -0.238680 -1.019833 0.585799 H -1.086424 0.090414 1.183930 Water-30water-NPT-pos-1_08481 FINAL SINGLE POINT ENERGY -76.374448734826 Magnitude (Debye) : 1.99109 O -1.171212 -0.721607 0.618514 H -0.232841 -1.017731 0.592608 H -1.079730 0.076091 1.189354 Water-30water-NPT-pos-1_08482 FINAL SINGLE POINT ENERGY -76.374547197323 Magnitude (Debye) : 2.00348 O -1.175168 -0.718003 0.611306 H -0.234352 -1.015626 0.597971 H -1.076650 0.057373 1.189280 Water-30water-NPT-pos-1_08483 FINAL SINGLE POINT ENERGY -76.374721768679 Magnitude (Debye) : 2.00590 O -1.178466 -0.714312 0.604347 H -0.243998 -1.013658 0.601452 H -1.077253 0.038812 1.186683 Water-30water-NPT-pos-1_08484 FINAL SINGLE POINT ENERGY -76.374829868535 Magnitude (Debye) : 2.00088 O -1.181219 -0.710808 0.597407 H -0.259732 -1.012611 0.602649 H -1.081301 0.025772 1.185524 Water-30water-NPT-pos-1_08485 FINAL SINGLE POINT ENERGY -76.375011812022 Magnitude (Debye) : 1.99190 O -1.183696 -0.707625 0.590310 H -0.277138 -1.013793 0.601326 H -1.088555 0.021898 1.188763 Water-30water-NPT-pos-1_08486 FINAL SINGLE POINT ENERGY -76.375265298101 Magnitude (Debye) : 1.98165 O -1.186221 -0.704648 0.583058 H -0.290900 -1.018644 0.597519 H -1.098997 0.026898 1.196384 Water-30water-NPT-pos-1_08487 FINAL SINGLE POINT ENERGY -76.375387728769 Magnitude (Debye) : 1.97048 O -1.189023 -0.701579 0.575832 H -0.297353 -1.027944 0.591555 H -1.112689 0.036806 1.205359 Water-30water-NPT-pos-1_08488 FINAL SINGLE POINT ENERGY -76.375250576493 Magnitude (Debye) : 1.95664 O -1.192117 -0.698143 0.568873 H -0.296702 -1.041046 0.583973 H -1.129426 0.046417 1.211581 Water-30water-NPT-pos-1_08489 FINAL SINGLE POINT ENERGY -76.374931690577 Magnitude (Debye) : 1.93797 O -1.195319 -0.694236 0.562360 H -0.292816 -1.055890 0.575430 H -1.148597 0.051655 1.211888 Water-30water-NPT-pos-1_08490 FINAL SINGLE POINT ENERGY -76.374714990452 Magnitude (Debye) : 1.91348 O -1.198384 -0.689935 0.556340 H -0.290823 -1.069848 0.566638 H -1.169268 0.050780 1.205166 Water-30water-NPT-pos-1_08491 FINAL SINGLE POINT ENERGY -76.374772718393 Magnitude (Debye) : 1.88393 O -1.201136 -0.685459 0.550709 H -0.294700 -1.080655 0.558291 H -1.190377 0.044724 1.192671 Water-30water-NPT-pos-1_08492 FINAL SINGLE POINT ENERGY -76.374946804491 Magnitude (Debye) : 1.85176 O -1.203531 -0.681109 0.545228 H -0.305991 -1.086982 0.550973 H -1.210965 0.036843 1.177803 Water-30water-NPT-pos-1_08493 FINAL SINGLE POINT ENERGY -76.375039481383 Magnitude (Debye) : 1.82082 O -1.205682 -0.677183 0.539591 H -0.323410 -1.088703 0.545094 H -1.230371 0.031789 1.165078 Water-30water-NPT-pos-1_08494 FINAL SINGLE POINT ENERGY -76.375027217662 Magnitude (Debye) : 1.79595 O -1.207848 -0.673827 0.533563 H -0.342946 -1.086990 0.540890 H -1.248252 0.033215 1.158082 Water-30water-NPT-pos-1_08495 FINAL SINGLE POINT ENERGY -76.374848804112 Magnitude (Debye) : 1.78150 O -1.210404 -0.670914 0.527105 H -0.358819 -1.084013 0.538487 H -1.264317 0.041384 1.157335 Water-30water-NPT-pos-1_08496 FINAL SINGLE POINT ENERGY -76.374525184498 Magnitude (Debye) : 1.77903 O -1.213704 -0.668103 0.520395 H -0.365834 -1.081883 0.537959 H -1.278076 0.052958 1.160085 Water-30water-NPT-pos-1_08497 FINAL SINGLE POINT ENERGY -76.374252992410 Magnitude (Debye) : 1.78662 O -1.217889 -0.665070 0.513700 H -0.362441 -1.081162 0.539319 H -1.288877 0.063219 1.162242 Water-30water-NPT-pos-1_08498 FINAL SINGLE POINT ENERGY -76.374045981052 Magnitude (Debye) : 1.80070 O -1.222797 -0.661702 0.507250 H -0.351830 -1.080329 0.542404 H -1.296182 0.068490 1.160515 Water-30water-NPT-pos-1_08499 FINAL SINGLE POINT ENERGY -76.373917232907 Magnitude (Debye) : 1.81805 O -1.228072 -0.658101 0.501171 H -0.339871 -1.076848 0.546788 H -1.299801 0.067420 1.153558 Water-30water-NPT-pos-1_08500 FINAL SINGLE POINT ENERGY -76.374005183105 Magnitude (Debye) : 1.83644 O -1.233343 -0.654509 0.495459 H -0.332095 -1.068617 0.551792 H -1.300004 0.061298 1.142272 Water-30water-NPT-pos-1_08501 FINAL SINGLE POINT ENERGY -76.374379581522 Magnitude (Debye) : 1.85470 O -1.238338 -0.651223 0.489986 H -0.331829 -1.054750 0.556590 H -1.297489 0.053713 1.129546 Water-30water-NPT-pos-1_08502 FINAL SINGLE POINT ENERGY -76.375024935808 Magnitude (Debye) : 1.87286 O -1.242948 -0.648510 0.484563 H -0.339466 -1.035744 0.560351 H -1.293191 0.049335 1.119209 Water-30water-NPT-pos-1_08503 FINAL SINGLE POINT ENERGY -76.375759179900 Magnitude (Debye) : 1.89211 O -1.247249 -0.646468 0.479055 H -0.352307 -1.013397 0.562411 H -1.288000 0.051688 1.114055 Water-30water-NPT-pos-1_08504 FINAL SINGLE POINT ENERGY -76.376080889719 Magnitude (Debye) : 1.91367 O -1.251498 -0.644928 0.473492 H -0.365022 -0.990480 0.562414 H -1.282562 0.061054 1.113954 Water-30water-NPT-pos-1_08505 FINAL SINGLE POINT ENERGY -76.375796245251 Magnitude (Debye) : 1.93728 O -1.256026 -0.643508 0.468081 H -0.371423 -0.969928 0.560271 H -1.277293 0.074416 1.115874 Water-30water-NPT-pos-1_08506 FINAL SINGLE POINT ENERGY -76.375385636721 Magnitude (Debye) : 1.96063 O -1.261024 -0.641826 0.463096 H -0.367753 -0.953568 0.555872 H -1.272513 0.087494 1.115785 Water-30water-NPT-pos-1_08507 FINAL SINGLE POINT ENERGY -76.375092912924 Magnitude (Debye) : 1.98030 O -1.266372 -0.639690 0.458770 H -0.355351 -0.941310 0.548804 H -1.268519 0.096914 1.110655 Water-30water-NPT-pos-1_08508 FINAL SINGLE POINT ENERGY -76.374734297820 Magnitude (Debye) : 1.99321 O -1.271690 -0.637132 0.455227 H -0.339856 -0.931659 0.538455 H -1.265602 0.101388 1.099474 Water-30water-NPT-pos-1_08509 FINAL SINGLE POINT ENERGY -76.374326951709 Magnitude (Debye) : 1.99751 O -1.276537 -0.634348 0.452437 H -0.327909 -0.922903 0.524379 H -1.263997 0.102017 1.083448 Water-30water-NPT-pos-1_08510 FINAL SINGLE POINT ENERGY -76.374167236680 Magnitude (Debye) : 1.99296 O -1.280585 -0.631621 0.450232 H -0.324377 -0.913887 0.506536 H -1.263830 0.101955 1.065598 Water-30water-NPT-pos-1_08511 FINAL SINGLE POINT ENERGY -76.374550529426 Magnitude (Debye) : 1.98082 O -1.283700 -0.629227 0.448370 H -0.331048 -0.904248 0.485265 H -1.265071 0.105279 1.049678 Water-30water-NPT-pos-1_08512 FINAL SINGLE POINT ENERGY -76.375378995294 Magnitude (Debye) : 1.96357 O -1.285969 -0.627315 0.446656 H -0.346210 -0.894426 0.461139 H -1.267534 0.114931 1.038421 Water-30water-NPT-pos-1_08513 FINAL SINGLE POINT ENERGY -76.375937924517 Magnitude (Debye) : 1.94431 O -1.287696 -0.625789 0.445055 H -0.364773 -0.885601 0.434758 H -1.270906 0.130786 1.032055 Water-30water-NPT-pos-1_08514 FINAL SINGLE POINT ENERGY -76.375767597911 Magnitude (Debye) : 1.92582 O -1.289328 -0.624333 0.443700 H -0.379588 -0.879374 0.406531 H -1.274726 0.149576 1.028400 Water-30water-NPT-pos-1_08515 FINAL SINGLE POINT ENERGY -76.375420225169 Magnitude (Debye) : 1.90947 O -1.291249 -0.622592 0.442797 H -0.384757 -0.876911 0.376621 H -1.278358 0.166774 1.024437 Water-30water-NPT-pos-1_08516 FINAL SINGLE POINT ENERGY -76.375347064667 Magnitude (Debye) : 1.89515 O -1.293537 -0.620369 0.442503 H -0.379575 -0.877905 0.345309 H -1.281035 0.178747 1.017900 Water-30water-NPT-pos-1_08517 FINAL SINGLE POINT ENERGY -76.375191648137 Magnitude (Debye) : 1.88224 O -1.295920 -0.617711 0.442844 H -0.369131 -0.880483 0.313484 H -1.281979 0.184022 1.008063 Water-30water-NPT-pos-1_08518 FINAL SINGLE POINT ENERGY -76.374744489768 Magnitude (Debye) : 1.87034 O -1.297979 -0.614866 0.443701 H -0.360835 -0.882216 0.282639 H -1.280511 0.183660 0.995861 Water-30water-NPT-pos-1_08519 FINAL SINGLE POINT ENERGY -76.374382907972 Magnitude (Debye) : 1.85952 O -1.299378 -0.612183 0.444861 H -0.360606 -0.881171 0.254327 H -1.276114 0.180934 0.983581 Water-30water-NPT-pos-1_08520 FINAL SINGLE POINT ENERGY -76.374598061707 Magnitude (Debye) : 1.85042 O -1.299978 -0.610008 0.446106 H -0.370959 -0.876401 0.229554 H -1.268424 0.180164 0.974039 Water-30water-NPT-pos-1_08521 FINAL SINGLE POINT ENERGY -76.375333606001 Magnitude (Debye) : 1.84453 O -1.299868 -0.608535 0.447320 H -0.390441 -0.868097 0.208337 H -1.257240 0.184657 0.969252 Water-30water-NPT-pos-1_08522 FINAL SINGLE POINT ENERGY -76.375775410663 Magnitude (Debye) : 1.84413 O -1.299355 -0.607695 0.448587 H -0.413741 -0.857583 0.189462 H -1.242583 0.194720 0.969235 Water-30water-NPT-pos-1_08523 FINAL SINGLE POINT ENERGY -76.375435033798 Magnitude (Debye) : 1.85108 O -1.298885 -0.607164 0.450186 H -0.433013 -0.846977 0.170591 H -1.224779 0.207494 0.972018 Water-30water-NPT-pos-1_08524 FINAL SINGLE POINT ENERGY -76.375035843746 Magnitude (Debye) : 1.86533 O -1.298832 -0.606552 0.452455 H -0.441444 -0.838205 0.149246 H -1.204454 0.218742 0.974859 Water-30water-NPT-pos-1_08525 FINAL SINGLE POINT ENERGY -76.375147131116 Magnitude (Debye) : 1.88485 O -1.299223 -0.605608 0.455592 H -0.437841 -0.831767 0.124556 H -1.182396 0.224945 0.975578 Water-30water-NPT-pos-1_08526 FINAL SINGLE POINT ENERGY -76.375206077229 Magnitude (Debye) : 1.90653 O -1.299686 -0.604311 0.459558 H -0.427593 -0.826588 0.098138 H -1.159383 0.224529 0.973273 Water-30water-NPT-pos-1_08527 FINAL SINGLE POINT ENERGY -76.374874530279 Magnitude (Debye) : 1.92704 O -1.299706 -0.602815 0.464122 H -0.418759 -0.821125 0.073031 H -1.136021 0.218206 0.968506 Water-30water-NPT-pos-1_08528 FINAL SINGLE POINT ENERGY -76.374572728395 Magnitude (Debye) : 1.94358 O -1.298881 -0.601363 0.468987 H -0.417841 -0.814407 0.051995 H -1.112610 0.208710 0.963107 Water-30water-NPT-pos-1_08529 FINAL SINGLE POINT ENERGY -76.374786716103 Magnitude (Debye) : 1.95453 O -1.297046 -0.600201 0.473885 H -0.427846 -0.806392 0.036430 H -1.089123 0.199867 0.959613 Water-30water-NPT-pos-1_08530 FINAL SINGLE POINT ENERGY -76.375431150269 Magnitude (Debye) : 1.95973 O -1.294271 -0.599477 0.478671 H -0.447882 -0.797925 0.025876 H -1.065434 0.194940 0.960285 Water-30water-NPT-pos-1_08531 FINAL SINGLE POINT ENERGY -76.375780795955 Magnitude (Debye) : 1.96042 O -1.290834 -0.599144 0.483405 H -0.473367 -0.790602 0.017829 H -1.041776 0.194916 0.966081 Water-30water-NPT-pos-1_08532 FINAL SINGLE POINT ENERGY -76.375380279483 Magnitude (Debye) : 1.95837 O -1.287134 -0.598948 0.488349 H -0.497165 -0.786446 0.008108 H -1.019014 0.198002 0.976308 Water-30water-NPT-pos-1_08533 FINAL SINGLE POINT ENERGY -76.374922694253 Magnitude (Debye) : 1.95464 O -1.283529 -0.598553 0.493836 H -0.512654 -0.787188 -0.007480 H -0.998386 0.200775 0.989216 Water-30water-NPT-pos-1_08534 FINAL SINGLE POINT ENERGY -76.375009934943 Magnitude (Debye) : 1.94864 O -1.280100 -0.597721 0.500024 H -0.518002 -0.793244 -0.030280 H -0.980948 0.199923 1.002926 Water-30water-NPT-pos-1_08535 FINAL SINGLE POINT ENERGY -76.375061042877 Magnitude (Debye) : 1.93853 O -1.276598 -0.596414 0.506767 H -0.517462 -0.803319 -0.057320 H -0.967147 0.193480 1.016145 Water-30water-NPT-pos-1_08536 FINAL SINGLE POINT ENERGY -76.374670338254 Magnitude (Debye) : 1.92252 O -1.272665 -0.594781 0.513702 H -0.517952 -0.815145 -0.083090 H -0.956629 0.181337 1.028550 Water-30water-NPT-pos-1_08537 FINAL SINGLE POINT ENERGY -76.374306557079 Magnitude (Debye) : 1.89985 O -1.268074 -0.593084 0.520424 H -0.525047 -0.826509 -0.102438 H -0.948273 0.165181 1.040871 Water-30water-NPT-pos-1_08538 FINAL SINGLE POINT ENERGY -76.374487499906 Magnitude (Debye) : 1.87108 O -1.262821 -0.591618 0.526617 H -0.541133 -0.835879 -0.112408 H -0.940406 0.147906 1.054655 Water-30water-NPT-pos-1_08539 FINAL SINGLE POINT ENERGY -76.375061509869 Magnitude (Debye) : 1.83847 O -1.257117 -0.590613 0.532144 H -0.565057 -0.842716 -0.113000 H -0.931294 0.132430 1.071588 Water-30water-NPT-pos-1_08540 FINAL SINGLE POINT ENERGY -76.375192604508 Magnitude (Debye) : 1.80611 O -1.251329 -0.590128 0.537126 H -0.592315 -0.847639 -0.107420 H -0.919816 0.120257 1.092461 Water-30water-NPT-pos-1_08541 FINAL SINGLE POINT ENERGY -76.374350260561 Magnitude (Debye) : 1.77906 O -1.245902 -0.590005 0.541959 H -0.615999 -0.852390 -0.101595 H -0.905906 0.110689 1.116412 Water-30water-NPT-pos-1_08542 FINAL SINGLE POINT ENERGY -76.373359470005 Magnitude (Debye) : 1.76104 O -1.241211 -0.589960 0.547158 H -0.629439 -0.859014 -0.101776 H -0.890387 0.101364 1.141126 Water-30water-NPT-pos-1_08543 FINAL SINGLE POINT ENERGY -76.373085658912 Magnitude (Debye) : 1.75288 O -1.237359 -0.589781 0.553015 H -0.630199 -0.868145 -0.110252 H -0.874338 0.089629 1.163815 Water-30water-NPT-pos-1_08544 FINAL SINGLE POINT ENERGY -76.372963376131 Magnitude (Debye) : 1.75334 O -1.234114 -0.589468 0.559411 H -0.621603 -0.878060 -0.123222 H -0.858487 0.073722 1.182257 Water-30water-NPT-pos-1_08545 FINAL SINGLE POINT ENERGY -76.372591040256 Magnitude (Debye) : 1.76049 O -1.231111 -0.589192 0.565945 H -0.609823 -0.885828 -0.133708 H -0.842915 0.053321 1.195486 Water-30water-NPT-pos-1_08546 FINAL SINGLE POINT ENERGY -76.372566270786 Magnitude (Debye) : 1.77235 O -1.228075 -0.589191 0.572192 H -0.600222 -0.889047 -0.135758 H -0.826967 0.029568 1.204060 Water-30water-NPT-pos-1_08547 FINAL SINGLE POINT ENERGY -76.373391362130 Magnitude (Debye) : 1.78760 O -1.224919 -0.589679 0.577848 H -0.595624 -0.886725 -0.126630 H -0.809402 0.004664 1.209864 Water-30water-NPT-pos-1_08548 FINAL SINGLE POINT ENERGY -76.374734051137 Magnitude (Debye) : 1.80625 O -1.221732 -0.590780 0.582812 H -0.595894 -0.879484 -0.107379 H -0.788866 -0.018966 1.215340 Water-30water-NPT-pos-1_08549 FINAL SINGLE POINT ENERGY -76.375623422662 Magnitude (Debye) : 1.82970 O -1.218734 -0.592460 0.587257 H -0.597968 -0.869485 -0.082751 H -0.764665 -0.039768 1.222299 Water-30water-NPT-pos-1_08550 FINAL SINGLE POINT ENERGY -76.375579645733 Magnitude (Debye) : 1.85945 O -1.216194 -0.594512 0.591615 H -0.596574 -0.859948 -0.060118 H -0.737439 -0.057772 1.230953 Water-30water-NPT-pos-1_08551 FINAL SINGLE POINT ENERGY -76.375405475811 Magnitude (Debye) : 1.89506 O -1.214272 -0.596654 0.596382 H -0.586776 -0.853870 -0.046383 H -0.709136 -0.074349 1.239972 Water-30water-NPT-pos-1_08552 FINAL SINGLE POINT ENERGY -76.375556678421 Magnitude (Debye) : 1.93324 O -1.212829 -0.598699 0.601794 H -0.567923 -0.852285 -0.043688 H -0.682272 -0.091271 1.247446 Water-30water-NPT-pos-1_08553 FINAL SINGLE POINT ENERGY -76.375291577456 Magnitude (Debye) : 1.96879 O -1.211405 -0.600634 0.607680 H -0.544953 -0.853900 -0.048271 H -0.659019 -0.109772 1.251981 Water-30water-NPT-pos-1_08554 FINAL SINGLE POINT ENERGY -76.374428297067 Magnitude (Debye) : 1.99648 O -1.209457 -0.602563 0.613644 H -0.525215 -0.856511 -0.053899 H -0.640577 -0.130085 1.253393 Water-30water-NPT-pos-1_08555 FINAL SINGLE POINT ENERGY -76.373788125655 Magnitude (Debye) : 2.01261 O -1.206611 -0.604623 0.619286 H -0.514732 -0.858424 -0.055579 H -0.626903 -0.151370 1.252879 Water-30water-NPT-pos-1_08556 FINAL SINGLE POINT ENERGY -76.373990936961 Magnitude (Debye) : 2.01563 O -1.202756 -0.606929 0.624319 H -0.516447 -0.859000 -0.051200 H -0.616808 -0.172001 1.252732 Water-30water-NPT-pos-1_08557 FINAL SINGLE POINT ENERGY -76.374778578052 Magnitude (Debye) : 2.00622 O -1.198039 -0.609542 0.628643 H -0.529793 -0.858714 -0.041909 H -0.608512 -0.190142 1.255580 Water-30water-NPT-pos-1_08558 FINAL SINGLE POINT ENERGY -76.375290773921 Magnitude (Debye) : 1.98719 O -1.192790 -0.612418 0.632409 H -0.550754 -0.859093 -0.032041 H -0.600588 -0.204519 1.263269 Water-30water-NPT-pos-1_08559 FINAL SINGLE POINT ENERGY -76.375195495858 Magnitude (Debye) : 1.96272 O -1.187416 -0.615393 0.636020 H -0.572816 -0.862421 -0.028243 H -0.592768 -0.214998 1.275890 Water-30water-NPT-pos-1_08560 FINAL SINGLE POINT ENERGY -76.375268243165 Magnitude (Debye) : 1.93639 O -1.182226 -0.618247 0.639962 H -0.589856 -0.870744 -0.036555 H -0.585953 -0.222572 1.291652 Water-30water-NPT-pos-1_08561 FINAL SINGLE POINT ENERGY -76.375728050060 Magnitude (Debye) : 1.90931 O -1.177226 -0.620842 0.644465 H -0.600171 -0.884253 -0.057882 H -0.581423 -0.228771 1.307716 Water-30water-NPT-pos-1_08562 FINAL SINGLE POINT ENERGY -76.375490083915 Magnitude (Debye) : 1.88052 O -1.172142 -0.623210 0.649334 H -0.607254 -0.900713 -0.086431 H -0.579899 -0.234958 1.321401 Water-30water-NPT-pos-1_08563 FINAL SINGLE POINT ENERGY -76.374326476807 Magnitude (Debye) : 1.84889 O -1.166669 -0.625496 0.654123 H -0.616311 -0.916796 -0.113381 H -0.581020 -0.241861 1.331107 Water-30water-NPT-pos-1_08564 FINAL SINGLE POINT ENERGY -76.373243258042 Magnitude (Debye) : 1.81432 O -1.160682 -0.627863 0.658393 H -0.630917 -0.929700 -0.131348 H -0.583305 -0.249419 1.336661 Water-30water-NPT-pos-1_08565 FINAL SINGLE POINT ENERGY -76.373043391900 Magnitude (Debye) : 1.77805 O -1.154283 -0.630435 0.661867 H -0.651892 -0.937953 -0.136637 H -0.584492 -0.256901 1.339107 Water-30water-NPT-pos-1_08566 FINAL SINGLE POINT ENERGY -76.373400723346 Magnitude (Debye) : 1.74293 O -1.147748 -0.633248 0.664512 H -0.677346 -0.941693 -0.129994 H -0.582191 -0.263286 1.340009 Water-30water-NPT-pos-1_08567 FINAL SINGLE POINT ENERGY -76.373248638884 Magnitude (Debye) : 1.71382 O -1.141454 -0.636213 0.666614 H -0.703046 -0.942759 -0.116785 H -0.574709 -0.267791 1.340470 Water-30water-NPT-pos-1_08568 FINAL SINGLE POINT ENERGY -76.372327555644 Magnitude (Debye) : 1.69631 O -1.135774 -0.639104 0.668756 H -0.723354 -0.944391 -0.105990 H -0.561628 -0.270298 1.340379 Water-30water-NPT-pos-1_08569 FINAL SINGLE POINT ENERGY -76.371979107168 Magnitude (Debye) : 1.69410 O -1.130946 -0.641660 0.671566 H -0.733563 -0.949692 -0.106118 H -0.543731 -0.271379 1.338403 Water-30water-NPT-pos-1_08570 FINAL SINGLE POINT ENERGY -76.372664612449 Magnitude (Debye) : 1.70742 O -1.126922 -0.643766 0.675270 H -0.732896 -0.959142 -0.118849 H -0.522365 -0.271948 1.332694 Water-30water-NPT-pos-1_08571 FINAL SINGLE POINT ENERGY -76.373073034872 Magnitude (Debye) : 1.73361 O -1.123398 -0.645527 0.679550 H -0.724831 -0.969950 -0.137521 H -0.498794 -0.272850 1.321740 Water-30water-NPT-pos-1_08572 FINAL SINGLE POINT ENERGY -76.372898321968 Magnitude (Debye) : 1.76823 O -1.120012 -0.647146 0.683849 H -0.714323 -0.978221 -0.152604 H -0.473864 -0.274582 1.304908 Water-30water-NPT-pos-1_08573 FINAL SINGLE POINT ENERGY -76.373138190473 Magnitude (Debye) : 1.80658 O -1.116499 -0.648796 0.687705 H -0.705380 -0.981105 -0.157090 H -0.447959 -0.277183 1.282563 Water-30water-NPT-pos-1_08574 FINAL SINGLE POINT ENERGY -76.374332337564 Magnitude (Debye) : 1.84505 O -1.112733 -0.650564 0.690894 H -0.700211 -0.977616 -0.148532 H -0.421144 -0.280269 1.255871 Water-30water-NPT-pos-1_08575 FINAL SINGLE POINT ENERGY -76.375710357138 Magnitude (Debye) : 1.88181 O -1.108713 -0.652428 0.693466 H -0.699036 -0.968742 -0.129378 H -0.393463 -0.283193 1.226433 Water-30water-NPT-pos-1_08576 FINAL SINGLE POINT ENERGY -76.375944428597 Magnitude (Debye) : 1.91679 O -1.104537 -0.654256 0.695759 H -0.700064 -0.957327 -0.106749 H -0.365282 -0.285270 1.195886 Water-30water-NPT-pos-1_08577 FINAL SINGLE POINT ENERGY -76.374968439968 Magnitude (Debye) : 1.95104 O -1.100350 -0.655827 0.698316 H -0.700074 -0.947374 -0.090832 H -0.337519 -0.285994 1.165620 Water-30water-NPT-pos-1_08578 FINAL SINGLE POINT ENERGY -76.374349297384 Magnitude (Debye) : 1.98510 O -1.096218 -0.656946 0.701597 H -0.696549 -0.942196 -0.090145 H -0.311536 -0.285138 1.136674 Water-30water-NPT-pos-1_08579 FINAL SINGLE POINT ENERGY -76.374410987265 Magnitude (Debye) : 2.01703 O -1.091973 -0.657582 0.705597 H -0.690482 -0.942230 -0.105535 H -0.288787 -0.282727 1.109769 Water-30water-NPT-pos-1_08580 FINAL SINGLE POINT ENERGY -76.373964354965 Magnitude (Debye) : 2.04226 O -1.087257 -0.657876 0.709820 H -0.686338 -0.945086 -0.129803 H -0.270400 -0.278935 1.085446 Water-30water-NPT-pos-1_08581 FINAL SINGLE POINT ENERGY -76.372986934694 Magnitude (Debye) : 2.05576 O -1.081729 -0.658022 0.713626 H -0.689071 -0.947685 -0.153323 H -0.256861 -0.273938 1.064233 Water-30water-NPT-pos-1_08582 FINAL SINGLE POINT ENERGY -76.372609210625 Magnitude (Debye) : 2.05412 O -1.075224 -0.658168 0.716530 H -0.701812 -0.947908 -0.168829 H -0.247858 -0.267786 1.046718 Water-30water-NPT-pos-1_08583 FINAL SINGLE POINT ENERGY -76.373448881351 Magnitude (Debye) : 2.03619 O -1.067782 -0.658389 0.718312 H -0.725274 -0.945092 -0.173169 H -0.242340 -0.260370 1.033486 Water-30water-NPT-pos-1_08584 FINAL SINGLE POINT ENERGY -76.374905017565 Magnitude (Debye) : 2.00326 O -1.059607 -0.658680 0.719053 H -0.757930 -0.940010 -0.167669 H -0.238839 -0.251502 1.024914 Water-30water-NPT-pos-1_08585 FINAL SINGLE POINT ENERGY -76.375741451005 Magnitude (Debye) : 1.95917 O -1.051000 -0.658948 0.719140 H -0.796505 -0.934705 -0.158072 H -0.235971 -0.241108 1.020928 Water-30water-NPT-pos-1_08586 FINAL SINGLE POINT ENERGY -76.375615397770 Magnitude (Debye) : 1.90983 O -1.042264 -0.659024 0.719191 H -0.837007 -0.931941 -0.153174 H -0.232889 -0.229446 1.020817 Water-30water-NPT-pos-1_08587 FINAL SINGLE POINT ENERGY -76.375432179011 Magnitude (Debye) : 1.86111 O -1.033592 -0.658749 0.719769 H -0.876350 -0.933801 -0.160402 H -0.229400 -0.217182 1.023222 Water-30water-NPT-pos-1_08588 FINAL SINGLE POINT ENERGY -76.375207180208 Magnitude (Debye) : 1.81660 O -1.025029 -0.658095 0.721003 H -0.913353 -0.939913 -0.179872 H -0.225683 -0.205232 1.026354 Water-30water-NPT-pos-1_08589 FINAL SINGLE POINT ENERGY -76.373936768563 Magnitude (Debye) : 1.77754 O -1.016564 -0.657193 0.722525 H -0.947835 -0.947400 -0.203850 H -0.221868 -0.194473 1.028359 Water-30water-NPT-pos-1_08590 FINAL SINGLE POINT ENERGY -76.371926733976 Magnitude (Debye) : 1.74394 O -1.008239 -0.656231 0.723820 H -0.979237 -0.952772 -0.222464 H -0.217792 -0.185505 1.027695 Water-30water-NPT-pos-1_08591 FINAL SINGLE POINT ENERGY -76.370552520343 Magnitude (Debye) : 1.71558 O -1.000161 -0.655361 0.724528 H -1.006434 -0.953549 -0.228771 H -0.212987 -0.178545 1.023336 Water-30water-NPT-pos-1_08592 FINAL SINGLE POINT ENERGY -76.370585417001 Magnitude (Debye) : 1.69295 O -0.992465 -0.654654 0.724560 H -1.028207 -0.948832 -0.220597 H -0.206821 -0.173462 1.014799 Water-30water-NPT-pos-1_08593 FINAL SINGLE POINT ENERGY -76.371429460505 Magnitude (Debye) : 1.67793 O -0.985259 -0.654091 0.724124 H -1.043746 -0.939368 -0.200838 H -0.198724 -0.169899 1.002032 Water-30water-NPT-pos-1_08594 FINAL SINGLE POINT ENERGY -76.371822022971 Magnitude (Debye) : 1.67388 O -0.978585 -0.653554 0.723718 H -1.053026 -0.927476 -0.177323 H -0.188409 -0.167435 0.985279 Water-30water-NPT-pos-1_08595 FINAL SINGLE POINT ENERGY -76.371699468796 Magnitude (Debye) : 1.68418 O -0.972399 -0.652857 0.724033 H -1.056896 -0.916478 -0.161136 H -0.175977 -0.165704 0.964968 Water-30water-NPT-pos-1_08596 FINAL SINGLE POINT ENERGY -76.372423261170 Magnitude (Debye) : 1.71033 O -0.966615 -0.651846 0.725611 H -1.056541 -0.909036 -0.161281 H -0.161850 -0.164458 0.941615 Water-30water-NPT-pos-1_08597 FINAL SINGLE POINT ENERGY -76.373878726626 Magnitude (Debye) : 1.75076 O -0.961170 -0.650526 0.728422 H -1.052492 -0.905163 -0.177843 H -0.146656 -0.163575 0.915778 Water-30water-NPT-pos-1_08598 FINAL SINGLE POINT ENERGY -76.374467048845 Magnitude (Debye) : 1.80049 O -0.956047 -0.649051 0.731867 H -1.044482 -0.902443 -0.201969 H -0.131204 -0.163079 0.888080 Water-30water-NPT-pos-1_08599 FINAL SINGLE POINT ENERGY -76.374074853460 Magnitude (Debye) : 1.85260 O -0.951216 -0.647588 0.735200 H -1.032301 -0.898166 -0.222646 H -0.116519 -0.163141 0.859337 Water-30water-NPT-pos-1_08600 FINAL SINGLE POINT ENERGY -76.373838863749 Magnitude (Debye) : 1.90076 O -0.946610 -0.646233 0.737866 H -1.016435 -0.890789 -0.232039 H -0.103740 -0.163971 0.830663 Water-30water-NPT-pos-1_08601 FINAL SINGLE POINT ENERGY -76.374418183644 Magnitude (Debye) : 1.94071 O -0.942125 -0.645000 0.739600 H -0.998120 -0.880246 -0.227170 H -0.093823 -0.165631 0.803492 Water-30water-NPT-pos-1_08602 FINAL SINGLE POINT ENERGY -76.375235426589 Magnitude (Debye) : 1.97042 O -0.937663 -0.643841 0.740447 H -0.979125 -0.867818 -0.210115 H -0.087211 -0.167858 0.779488 Water-30water-NPT-pos-1_08603 FINAL SINGLE POINT ENERGY -76.375161559198 Magnitude (Debye) : 1.99018 O -0.933150 -0.642667 0.740757 H -0.961440 -0.855918 -0.187846 H -0.083626 -0.169961 0.760365 Water-30water-NPT-pos-1_08604 FINAL SINGLE POINT ENERGY -76.374190781831 Magnitude (Debye) : 2.00232 O -0.928564 -0.641364 0.741103 H -0.946874 -0.847597 -0.170761 H -0.082086 -0.170873 0.747633 Water-30water-NPT-pos-1_08605 FINAL SINGLE POINT ENERGY -76.373846709334 Magnitude (Debye) : 2.00962 O -0.923930 -0.639862 0.741997 H -0.936635 -0.845350 -0.167932 H -0.081218 -0.169395 0.742325 Water-30water-NPT-pos-1_08606 FINAL SINGLE POINT ENERGY -76.374548981094 Magnitude (Debye) : 2.01258 O -0.919300 -0.638196 0.743483 H -0.931117 -0.849595 -0.180529 H -0.079831 -0.164584 0.744809 Water-30water-NPT-pos-1_08607 FINAL SINGLE POINT ENERGY -76.374913835617 Magnitude (Debye) : 2.00867 O -0.914722 -0.636507 0.745088 H -0.929968 -0.858423 -0.200816 H -0.077498 -0.156112 0.754766 Water-30water-NPT-pos-1_08608 FINAL SINGLE POINT ENERGY -76.374464982394 Magnitude (Debye) : 1.99434 O -0.910213 -0.634950 0.746188 H -0.932301 -0.868935 -0.218129 H -0.074836 -0.144416 0.771335 Water-30water-NPT-pos-1_08609 FINAL SINGLE POINT ENERGY -76.374074804370 Magnitude (Debye) : 1.96736 O -0.905763 -0.633617 0.746357 H -0.936912 -0.878578 -0.224439 H -0.073284 -0.130559 0.793299 Water-30water-NPT-pos-1_08610 FINAL SINGLE POINT ENERGY -76.374419794103 Magnitude (Debye) : 1.92787 O -0.901358 -0.632520 0.745489 H -0.942507 -0.885774 -0.216476 H -0.074513 -0.115861 0.819219 Water-30water-NPT-pos-1_08611 FINAL SINGLE POINT ENERGY -76.375077791789 Magnitude (Debye) : 1.87851 O -0.897002 -0.631604 0.743812 H -0.947890 -0.890180 -0.196110 H -0.079804 -0.101510 0.847526 Water-30water-NPT-pos-1_08612 FINAL SINGLE POINT ENERGY -76.374916192372 Magnitude (Debye) : 1.82436 O -0.892724 -0.630751 0.741867 H -0.952145 -0.892844 -0.170230 H -0.089606 -0.088265 0.876633 Water-30water-NPT-pos-1_08613 FINAL SINGLE POINT ENERGY -76.373678199529 Magnitude (Debye) : 1.77207 O -0.888581 -0.629811 0.740414 H -0.954762 -0.896027 -0.149392 H -0.103367 -0.076295 0.905082 Water-30water-NPT-pos-1_08614 FINAL SINGLE POINT ENERGY -76.372712240579 Magnitude (Debye) : 1.72794 O -0.884670 -0.628669 0.740125 H -0.955432 -0.901961 -0.143194 H -0.119613 -0.065135 0.931668 Water-30water-NPT-pos-1_08615 FINAL SINGLE POINT ENERGY -76.372464628868 Magnitude (Debye) : 1.69631 O -0.881146 -0.627378 0.741159 H -0.953451 -0.910694 -0.153490 H -0.136253 -0.053823 0.955464 Water-30water-NPT-pos-1_08616 FINAL SINGLE POINT ENERGY -76.371759222275 Magnitude (Debye) : 1.67884 O -0.878201 -0.626174 0.743080 H -0.947521 -0.919443 -0.172995 H -0.151167 -0.041291 0.975761 Water-30water-NPT-pos-1_08617 FINAL SINGLE POINT ENERGY -76.370481542035 Magnitude (Debye) : 1.67447 O -0.875985 -0.625323 0.745250 H -0.936378 -0.924439 -0.191251 H -0.163015 -0.026964 0.991940 Water-30water-NPT-pos-1_08618 FINAL SINGLE POINT ENERGY -76.369818941252 Magnitude (Debye) : 1.68108 O -0.874528 -0.624972 0.747196 H -0.919433 -0.922881 -0.200341 H -0.171763 -0.011219 1.003348 Water-30water-NPT-pos-1_08619 FINAL SINGLE POINT ENERGY -76.370523069798 Magnitude (Debye) : 1.69732 O -0.873746 -0.625102 0.748745 H -0.896899 -0.913713 -0.196964 H -0.178530 0.004685 1.009355 Water-30water-NPT-pos-1_08620 FINAL SINGLE POINT ENERGY -76.372122327734 Magnitude (Debye) : 1.72293 O -0.873490 -0.625563 0.750022 H -0.869580 -0.897700 -0.182723 H -0.184906 0.019159 1.009613 Water-30water-NPT-pos-1_08621 FINAL SINGLE POINT ENERGY -76.373479752702 Magnitude (Debye) : 1.75783 O -0.873619 -0.626129 0.751415 H -0.838500 -0.877217 -0.163893 H -0.192199 0.030986 1.004380 Water-30water-NPT-pos-1_08622 FINAL SINGLE POINT ENERGY -76.374250202253 Magnitude (Debye) : 1.80136 O -0.874052 -0.626577 0.753459 H -0.804461 -0.855574 -0.149815 H -0.200918 0.039864 0.994682 Water-30water-NPT-pos-1_08623 FINAL SINGLE POINT ENERGY -76.375153123296 Magnitude (Debye) : 1.85212 O -0.874792 -0.626792 0.756537 H -0.767910 -0.835550 -0.148182 H -0.210597 0.046617 0.982253 Water-30water-NPT-pos-1_08624 FINAL SINGLE POINT ENERGY -76.375969832794 Magnitude (Debye) : 1.90721 O -0.875856 -0.626834 0.760520 H -0.729616 -0.818000 -0.159147 H -0.220017 0.052972 0.969224 Water-30water-NPT-pos-1_08625 FINAL SINGLE POINT ENERGY -76.375594685316 Magnitude (Debye) : 1.96147 O -0.877190 -0.626874 0.764786 H -0.691486 -0.802203 -0.175096 H -0.227852 0.060815 0.957705 Water-30water-NPT-pos-1_08626 FINAL SINGLE POINT ENERGY -76.374203039406 Magnitude (Debye) : 2.00875 O -0.878630 -0.627029 0.768610 H -0.656276 -0.787330 -0.186392 H -0.233538 0.071221 0.949405 Water-30water-NPT-pos-1_08627 FINAL SINGLE POINT ENERGY -76.372981895296 Magnitude (Debye) : 2.04406 O -0.879946 -0.627278 0.771483 H -0.626586 -0.773288 -0.186251 H -0.237766 0.083832 0.945483 Water-30water-NPT-pos-1_08628 FINAL SINGLE POINT ENERGY -76.372635360007 Magnitude (Debye) : 2.06455 O -0.880904 -0.627469 0.773224 H -0.604056 -0.760746 -0.172484 H -0.242236 0.097062 0.946598 Water-30water-NPT-pos-1_08629 FINAL SINGLE POINT ENERGY -76.372842393098 Magnitude (Debye) : 2.06952 O -0.881353 -0.627385 0.773982 H -0.588863 -0.750938 -0.147750 H -0.248884 0.108893 0.953041 Water-30water-NPT-pos-1_08630 FINAL SINGLE POINT ENERGY -76.372785280724 Magnitude (Debye) : 2.06049 O -0.881292 -0.626813 0.774216 H -0.579401 -0.745468 -0.119334 H -0.259127 0.117720 0.964848 Water-30water-NPT-pos-1_08631 FINAL SINGLE POINT ENERGY -76.372585523416 Magnitude (Debye) : 2.04090 O -0.880884 -0.625601 0.774585 H -0.572476 -0.746013 -0.097540 H -0.273410 0.122875 0.981829 Water-30water-NPT-pos-1_08632 FINAL SINGLE POINT ENERGY -76.373450977437 Magnitude (Debye) : 2.01471 O -0.880365 -0.623703 0.775643 H -0.564810 -0.753672 -0.090874 H -0.291074 0.124797 1.003554 Water-30water-NPT-pos-1_08633 FINAL SINGLE POINT ENERGY -76.375109438686 Magnitude (Debye) : 1.98432 O -0.879883 -0.621230 0.777447 H -0.555434 -0.768050 -0.099779 H -0.310486 0.124873 1.029342 Water-30water-NPT-pos-1_08634 FINAL SINGLE POINT ENERGY -76.375762431170 Magnitude (Debye) : 1.95012 O -0.879436 -0.618429 0.779520 H -0.546217 -0.786966 -0.116154 H -0.329482 0.124891 1.058262 Water-30water-NPT-pos-1_08635 FINAL SINGLE POINT ENERGY -76.375048145061 Magnitude (Debye) : 1.91178 O -0.878956 -0.615573 0.781249 H -0.539892 -0.807281 -0.129445 H -0.346088 0.126184 1.089092 Water-30water-NPT-pos-1_08636 FINAL SINGLE POINT ENERGY -76.374127566124 Magnitude (Debye) : 1.86962 O -0.878382 -0.612843 0.782227 H -0.538250 -0.826026 -0.131982 H -0.359187 0.128809 1.120194 Water-30water-NPT-pos-1_08637 FINAL SINGLE POINT ENERGY -76.373836898240 Magnitude (Debye) : 1.82541 O -0.877695 -0.610266 0.782387 H -0.541512 -0.841151 -0.120874 H -0.368696 0.131386 1.149470 Water-30water-NPT-pos-1_08638 FINAL SINGLE POINT ENERGY -76.373855059945 Magnitude (Debye) : 1.78269 O -0.876947 -0.607739 0.781999 H -0.548242 -0.851966 -0.098280 H -0.375169 0.131783 1.174622 Water-30water-NPT-pos-1_08639 FINAL SINGLE POINT ENERGY -76.373328432831 Magnitude (Debye) : 1.74625 O -0.876299 -0.605079 0.781621 H -0.555412 -0.859428 -0.071175 H -0.379171 0.128218 1.193709 Water-30water-NPT-pos-1_08640 FINAL SINGLE POINT ENERGY -76.372413585310 Magnitude (Debye) : 1.72101 O -0.876015 -0.602090 0.781958 H -0.558959 -0.865950 -0.049713 H -0.380764 0.120166 1.205702 Water-30water-NPT-pos-1_08641 FINAL SINGLE POINT ENERGY -76.372468971820 Magnitude (Debye) : 1.71107 O -0.876372 -0.598685 0.783535 H -0.555567 -0.873964 -0.042270 H -0.379204 0.108796 1.210791 Water-30water-NPT-pos-1_08642 FINAL SINGLE POINT ENERGY -76.373359372297 Magnitude (Debye) : 1.71901 O -0.877501 -0.595013 0.786295 H -0.545030 -0.883638 -0.049182 H -0.372906 0.096800 1.210292 Water-30water-NPT-pos-1_08643 FINAL SINGLE POINT ENERGY -76.373662763684 Magnitude (Debye) : 1.74395 O -0.879344 -0.591418 0.789635 H -0.530451 -0.892422 -0.062666 H -0.359954 0.087340 1.206016 Water-30water-NPT-pos-1_08644 FINAL SINGLE POINT ENERGY -76.373412304309 Magnitude (Debye) : 1.78102 O -0.881711 -0.588209 0.792860 H -0.516004 -0.897052 -0.073049 H -0.339258 0.082348 1.199223 Water-30water-NPT-pos-1_08645 FINAL SINGLE POINT ENERGY -76.373546342215 Magnitude (Debye) : 1.82412 O -0.884338 -0.585456 0.795546 H -0.505005 -0.895416 -0.073688 H -0.311704 0.081254 1.189886 Water-30water-NPT-pos-1_08646 FINAL SINGLE POINT ENERGY -76.374304374749 Magnitude (Debye) : 1.86839 O -0.886926 -0.582983 0.797621 H -0.499179 -0.887245 -0.062486 H -0.280259 0.081329 1.176975 Water-30water-NPT-pos-1_08647 FINAL SINGLE POINT ENERGY -76.375014752220 Magnitude (Debye) : 1.91043 O -0.889225 -0.580467 0.799306 H -0.498477 -0.874179 -0.041945 H -0.248918 0.079316 1.159496 Water-30water-NPT-pos-1_08648 FINAL SINGLE POINT ENERGY -76.374877718819 Magnitude (Debye) : 1.94815 O -0.891121 -0.577550 0.801036 H -0.501085 -0.859564 -0.018775 H -0.221343 0.072983 1.137361 Water-30water-NPT-pos-1_08649 FINAL SINGLE POINT ENERGY -76.374104450248 Magnitude (Debye) : 1.98107 O -0.892662 -0.573936 0.803334 H -0.504043 -0.847715 -0.002231 H -0.199798 0.061917 1.111692 Water-30water-NPT-pos-1_08650 FINAL SINGLE POINT ENERGY -76.373850391666 Magnitude (Debye) : 2.01000 O -0.893970 -0.569505 0.806538 H -0.505209 -0.842234 0.000277 H -0.184553 0.047631 1.084655 Water-30water-NPT-pos-1_08651 FINAL SINGLE POINT ENERGY -76.374016266083 Magnitude (Debye) : 2.03517 O -0.895095 -0.564394 0.810512 H -0.505623 -0.844160 -0.011654 H -0.173802 0.033138 1.058992 Water-30water-NPT-pos-1_08652 FINAL SINGLE POINT ENERGY -76.373539323864 Magnitude (Debye) : 2.05457 O -0.895977 -0.558946 0.814675 H -0.509314 -0.851848 -0.031309 H -0.164347 0.021996 1.037325 Water-30water-NPT-pos-1_08653 FINAL SINGLE POINT ENERGY -76.372636122390 Magnitude (Debye) : 2.06460 O -0.896519 -0.553509 0.818356 H -0.520642 -0.862562 -0.049798 H -0.153185 0.016869 1.021400 Water-30water-NPT-pos-1_08654 FINAL SINGLE POINT ENERGY -76.372369618384 Magnitude (Debye) : 2.06167 O -0.896599 -0.548264 0.821092 H -0.542233 -0.873912 -0.060299 H -0.139314 0.018246 1.011632 Water-30water-NPT-pos-1_08655 FINAL SINGLE POINT ENERGY -76.373089467341 Magnitude (Debye) : 2.04343 O -0.896076 -0.543179 0.822726 H -0.574475 -0.884515 -0.059652 H -0.124325 0.024265 1.007197 Water-30water-NPT-pos-1_08656 FINAL SINGLE POINT ENERGY -76.374221859967 Magnitude (Debye) : 2.00950 O -0.894845 -0.538055 0.823403 H -0.615750 -0.894277 -0.048692 H -0.111286 0.031781 1.006502 Water-30water-NPT-pos-1_08657 FINAL SINGLE POINT ENERGY -76.374915055729 Magnitude (Debye) : 1.96199 O -0.892916 -0.532619 0.823534 H -0.662985 -0.904549 -0.032108 H -0.103010 0.037759 1.007694 Water-30water-NPT-pos-1_08658 FINAL SINGLE POINT ENERGY -76.374980147082 Magnitude (Debye) : 1.90538 O -0.890431 -0.526593 0.823695 H -0.712598 -0.917876 -0.017218 H -0.100793 0.040233 1.009020 Water-30water-NPT-pos-1_08659 FINAL SINGLE POINT ENERGY -76.374995267070 Magnitude (Debye) : 1.84567 O -0.887621 -0.519811 0.824380 H -0.761827 -0.936637 -0.010401 H -0.103811 0.038770 1.009074 Water-30water-NPT-pos-1_08660 FINAL SINGLE POINT ENERGY -76.374773558017 Magnitude (Debye) : 1.78932 O -0.884765 -0.512373 0.825700 H -0.809454 -0.960741 -0.012383 H -0.109015 0.034549 1.006950 Water-30water-NPT-pos-1_08661 FINAL SINGLE POINT ENERGY -76.373408676672 Magnitude (Debye) : 1.74183 O -0.882203 -0.504662 0.827331 H -0.854943 -0.986728 -0.017473 H -0.111703 0.029949 1.002226 Water-30water-NPT-pos-1_08662 FINAL SINGLE POINT ENERGY -76.371350123767 Magnitude (Debye) : 1.70570 O -0.880298 -0.497150 0.828801 H -0.897273 -1.009641 -0.017850 H -0.107163 0.027380 0.994681 Water-30water-NPT-pos-1_08663 FINAL SINGLE POINT ENERGY -76.370015514577 Magnitude (Debye) : 1.68037 O -0.879286 -0.490138 0.829788 H -0.934875 -1.025494 -0.007879 H -0.093138 0.027609 0.983807 Water-30water-NPT-pos-1_08664 FINAL SINGLE POINT ENERGY -76.369842853929 Magnitude (Debye) : 1.66502 O -0.879143 -0.483612 0.830252 H -0.966181 -1.032643 0.014097 H -0.071289 0.028900 0.968629 Water-30water-NPT-pos-1_08665 FINAL SINGLE POINT ENERGY -76.370050007643 Magnitude (Debye) : 1.66036 O -0.879621 -0.477274 0.830421 H -0.990239 -1.032376 0.045484 H -0.046204 0.027921 0.948134 Water-30water-NPT-pos-1_08666 FINAL SINGLE POINT ENERGY -76.369851895416 Magnitude (Debye) : 1.66757 O -0.880371 -0.470647 0.830743 H -1.007198 -1.029078 0.079827 H -0.023014 0.021483 0.921873 Water-30water-NPT-pos-1_08667 FINAL SINGLE POINT ENERGY -76.369810150432 Magnitude (Debye) : 1.68709 O -0.881065 -0.463205 0.831749 H -1.018361 -1.029354 0.108567 H -0.005491 0.007728 0.890225 Water-30water-NPT-pos-1_08668 FINAL SINGLE POINT ENERGY -76.371291690115 Magnitude (Debye) : 1.71929 O -0.881509 -0.454603 0.833785 H -1.025364 -1.038841 0.125440 H 0.004937 -0.013486 0.854240 Water-30water-NPT-pos-1_08669 FINAL SINGLE POINT ENERGY -76.373686703544 Magnitude (Debye) : 1.76466 O -0.881739 -0.444930 0.836727 H -1.028901 -1.058018 0.131241 H 0.009478 -0.040715 0.815304 Water-30water-NPT-pos-1_08670 FINAL SINGLE POINT ENERGY -76.375022309750 Magnitude (Debye) : 1.82098 O -0.882004 -0.434692 0.840043 H -1.028591 -1.081921 0.133106 H 0.011613 -0.071411 0.774804 Water-30water-NPT-pos-1_08671 FINAL SINGLE POINT ENERGY -76.375031686960 Magnitude (Debye) : 1.88208 O -0.882602 -0.424507 0.843137 H -1.024057 -1.104070 0.139275 H 0.015629 -0.102792 0.733940 Water-30water-NPT-pos-1_08672 FINAL SINGLE POINT ENERGY -76.374772989913 Magnitude (Debye) : 1.94070 O -0.883668 -0.414813 0.845574 H -1.015763 -1.119904 0.155290 H 0.024198 -0.132861 0.693856 Water-30water-NPT-pos-1_08673 FINAL SINGLE POINT ENERGY -76.374644880152 Magnitude (Debye) : 1.99110 O -0.885052 -0.405762 0.847122 H -1.005154 -1.128121 0.182973 H 0.036568 -0.160783 0.656089 Water-30water-NPT-pos-1_08674 FINAL SINGLE POINT ENERGY -76.374102775629 Magnitude (Debye) : 2.02965 O -0.886372 -0.397234 0.847730 H -0.994434 -1.130958 0.220646 H 0.049099 -0.186389 0.622732 Water-30water-NPT-pos-1_08675 FINAL SINGLE POINT ENERGY -76.372830108837 Magnitude (Debye) : 2.05489 O -0.887186 -0.388907 0.847513 H -0.986204 -1.133971 0.263916 H 0.057548 -0.209451 0.596009 Water-30water-NPT-pos-1_08676 FINAL SINGLE POINT ENERGY -76.371780858830 Magnitude (Debye) : 2.06752 O -0.887163 -0.380375 0.846679 H -0.982925 -1.144463 0.307547 H 0.059117 -0.229360 0.577587 Water-30water-NPT-pos-1_08677 FINAL SINGLE POINT ENERGY -76.372154064808 Magnitude (Debye) : 2.06940 O -0.886191 -0.371394 0.845359 H -0.986200 -1.167502 0.348660 H 0.053486 -0.245236 0.568030 Water-30water-NPT-pos-1_08678 FINAL SINGLE POINT ENERGY -76.373292080678 Magnitude (Debye) : 2.06202 O -0.884429 -0.362128 0.843487 H -0.996182 -1.201644 0.388870 H 0.043109 -0.256202 0.566550 Water-30water-NPT-pos-1_08679 FINAL SINGLE POINT ENERGY -76.373623734477 Magnitude (Debye) : 2.04597 O -0.882287 -0.353109 0.840896 H -1.011573 -1.239270 0.432569 H 0.032879 -0.261673 0.571143 Water-30water-NPT-pos-1_08680 FINAL SINGLE POINT ENERGY -76.373207720081 Magnitude (Debye) : 2.02154 O -0.880284 -0.344936 0.837501 H -1.030182 -1.271063 0.483479 H 0.028655 -0.261611 0.579232 Water-30water-NPT-pos-1_08681 FINAL SINGLE POINT ENERGY -76.373300293304 Magnitude (Debye) : 1.98913 O -0.878831 -0.338019 0.833326 H -1.049610 -1.289920 0.542929 H 0.034354 -0.256717 0.588759 Water-30water-NPT-pos-1_08682 FINAL SINGLE POINT ENERGY -76.374259130239 Magnitude (Debye) : 1.94974 O -0.878018 -0.332462 0.828443 H -1.067770 -1.292718 0.610053 H 0.049225 -0.248441 0.599070 Water-30water-NPT-pos-1_08683 FINAL SINGLE POINT ENERGY -76.375124527060 Magnitude (Debye) : 1.90598 O -0.877604 -0.328049 0.822930 H -1.083290 -1.280871 0.682609 H 0.068037 -0.238743 0.610744 Water-30water-NPT-pos-1_08684 FINAL SINGLE POINT ENERGY -76.375016499044 Magnitude (Debye) : 1.86247 O -0.877198 -0.324284 0.816876 H -1.095803 -1.260161 0.757995 H 0.084106 -0.229651 0.624684 Water-30water-NPT-pos-1_08685 FINAL SINGLE POINT ENERGY -76.374335336771 Magnitude (Debye) : 1.82498 O -0.876457 -0.320517 0.810350 H -1.105922 -1.239118 0.834462 H 0.092365 -0.222830 0.641398 Water-30water-NPT-pos-1_08686 FINAL SINGLE POINT ENERGY -76.374275906641 Magnitude (Debye) : 1.79931 O -0.875238 -0.316236 0.803370 H -1.114399 -1.224765 0.911797 H 0.091033 -0.219310 0.660773 Water-30water-NPT-pos-1_08687 FINAL SINGLE POINT ENERGY -76.374709651522 Magnitude (Debye) : 1.79034 O -0.873722 -0.311391 0.795956 H -1.120808 -1.217599 0.990365 H 0.082188 -0.219368 0.682184 Water-30water-NPT-pos-1_08688 FINAL SINGLE POINT ENERGY -76.374407093788 Magnitude (Debye) : 1.80031 O -0.872398 -0.306410 0.788228 H -1.123259 -1.211318 1.069196 H 0.071395 -0.222560 0.704752 Water-30water-NPT-pos-1_08689 FINAL SINGLE POINT ENERGY -76.373520098441 Magnitude (Debye) : 1.82694 O -0.871856 -0.301875 0.780408 H -1.119677 -1.197690 1.145460 H 0.065731 -0.227962 0.727716 Water-30water-NPT-pos-1_08690 FINAL SINGLE POINT ENERGY -76.373400866963 Magnitude (Debye) : 1.86484 O -0.872462 -0.298220 0.772729 H -1.109076 -1.170957 1.215768 H 0.069817 -0.234611 0.750692 Water-30water-NPT-pos-1_08691 FINAL SINGLE POINT ENERGY -76.374254513282 Magnitude (Debye) : 1.90848 O -0.874108 -0.295608 0.765354 H -1.091986 -1.129344 1.277575 H 0.082416 -0.241809 0.773455 Water-30water-NPT-pos-1_08692 FINAL SINGLE POINT ENERGY -76.374965046084 Magnitude (Debye) : 1.95321 O -0.876276 -0.293945 0.758352 H -1.070322 -1.074886 1.330266 H 0.097299 -0.249007 0.795366 Water-30water-NPT-pos-1_08693 FINAL SINGLE POINT ENERGY -76.374667782040 Magnitude (Debye) : 1.99511 O -0.878321 -0.292947 0.751676 H -1.047034 -1.012664 1.375895 H 0.107352 -0.255571 0.815105 Water-30water-NPT-pos-1_08694 FINAL SINGLE POINT ENERGY -76.373635620483 Magnitude (Debye) : 2.03141 O -0.879730 -0.292244 0.745166 H -1.025506 -0.949168 1.419081 H 0.107969 -0.260759 0.830921 Water-30water-NPT-pos-1_08695 FINAL SINGLE POINT ENERGY -76.372852191867 Magnitude (Debye) : 2.06065 O -0.880260 -0.291555 0.738643 H -1.008689 -0.889384 1.464878 H 0.098468 -0.263846 0.841054 Water-30water-NPT-pos-1_08696 FINAL SINGLE POINT ENERGY -76.372430989707 Magnitude (Debye) : 2.08191 O -0.880006 -0.290864 0.732119 H -0.998288 -0.834051 1.514984 H 0.082238 -0.264255 0.844154 Water-30water-NPT-pos-1_08697 FINAL SINGLE POINT ENERGY -76.371622795822 Magnitude (Debye) : 2.09385 O -0.879353 -0.290387 0.725886 H -0.994633 -0.780015 1.565768 H 0.065983 -0.261670 0.839551 Water-30water-NPT-pos-1_08698 FINAL SINGLE POINT ENERGY -76.370703742779 Magnitude (Debye) : 2.09501 O -0.878814 -0.290378 0.720385 H -0.997086 -0.723306 1.610518 H 0.057448 -0.256125 0.827247 Water-30water-NPT-pos-1_08699 FINAL SINGLE POINT ENERGY -76.370916559778 Magnitude (Debye) : 2.08417 O -0.878744 -0.290968 0.715998 H -1.004469 -0.661557 1.643034 H 0.061371 -0.248074 0.807512 Water-30water-NPT-pos-1_08700 FINAL SINGLE POINT ENERGY -76.372383817772 Magnitude (Debye) : 2.06049 O -0.879111 -0.292124 0.712926 H -1.015391 -0.594540 1.659959 H 0.076136 -0.238432 0.780552 Water-30water-NPT-pos-1_08701 FINAL SINGLE POINT ENERGY -76.373965039210 Magnitude (Debye) : 2.02416 O -0.879539 -0.293681 0.711111 H -1.028560 -0.523699 1.661785 H 0.094700 -0.228482 0.746812 Water-30water-NPT-pos-1_08702 FINAL SINGLE POINT ENERGY -76.374725798548 Magnitude (Debye) : 1.97716 O -0.879549 -0.295407 0.710196 H -1.043055 -0.451364 1.653039 H 0.108794 -0.219553 0.707475 Water-30water-NPT-pos-1_08703 FINAL SINGLE POINT ENERGY -76.374755443822 Magnitude (Debye) : 1.92316 O -0.878787 -0.297099 0.709588 H -1.058438 -0.379755 1.641345 H 0.112449 -0.212645 0.664496 Water-30water-NPT-pos-1_08704 FINAL SINGLE POINT ENERGY -76.374832771714 Magnitude (Debye) : 1.86661 O -0.877134 -0.298659 0.708675 H -1.074443 -0.310007 1.634301 H 0.103556 -0.208150 0.620193 Water-30water-NPT-pos-1_08705 FINAL SINGLE POINT ENERGY -76.374980854771 Magnitude (Debye) : 1.81233 O -0.874793 -0.300115 0.707160 H -1.090131 -0.242033 1.634847 H 0.084259 -0.205721 0.576632 Water-30water-NPT-pos-1_08706 FINAL SINGLE POINT ENERGY -76.374110923937 Magnitude (Debye) : 1.76539 O -0.872299 -0.301549 0.705213 H -1.103259 -0.175659 1.639360 H 0.060642 -0.204287 0.535021 Water-30water-NPT-pos-1_08707 FINAL SINGLE POINT ENERGY -76.372219768555 Magnitude (Debye) : 1.73004 O -0.870369 -0.303017 0.703289 H -1.110830 -0.111646 1.640820 H 0.040944 -0.202282 0.495404 Water-30water-NPT-pos-1_08708 FINAL SINGLE POINT ENERGY -76.370940174284 Magnitude (Debye) : 1.70850 O -0.869571 -0.304531 0.701814 H -1.110286 -0.051452 1.633279 H 0.031508 -0.198160 0.457209 Water-30water-NPT-pos-1_08709 FINAL SINGLE POINT ENERGY -76.371105201037 Magnitude (Debye) : 1.70226 O -0.870006 -0.306068 0.700948 H -1.100298 0.003625 1.614158 H 0.032525 -0.191014 0.420627 Water-30water-NPT-pos-1_08710 FINAL SINGLE POINT ENERGY -76.371916739922 Magnitude (Debye) : 1.71293 O -0.871296 -0.307607 0.700507 H -1.081008 0.053262 1.584732 H 0.038141 -0.180815 0.387322 Water-30water-NPT-pos-1_08711 FINAL SINGLE POINT ENERGY -76.372589867822 Magnitude (Debye) : 1.74028 O -0.872863 -0.309181 0.700043 H -1.053897 0.098715 1.549726 H 0.040744 -0.168130 0.359554 Water-30water-NPT-pos-1_08712 FINAL SINGLE POINT ENERGY -76.373325047136 Magnitude (Debye) : 1.78120 O -0.874213 -0.310905 0.699026 H -1.021257 0.142860 1.515882 H 0.034861 -0.153758 0.338819 Water-30water-NPT-pos-1_08713 FINAL SINGLE POINT ENERGY -76.374653187083 Magnitude (Debye) : 1.83131 O -0.875101 -0.312913 0.697095 H -0.985273 0.188811 1.488875 H 0.018828 -0.138455 0.324982 Water-30water-NPT-pos-1_08714 FINAL SINGLE POINT ENERGY -76.375929596423 Magnitude (Debye) : 1.88670 O -0.875584 -0.315218 0.694308 H -0.947378 0.237291 1.469781 H -0.004925 -0.122682 0.315969 Water-30water-NPT-pos-1_08715 FINAL SINGLE POINT ENERGY -76.375714364681 Magnitude (Debye) : 1.94355 O -0.875959 -0.317639 0.691152 H -0.908592 0.285297 1.454760 H -0.030547 -0.106383 0.307917 Water-30water-NPT-pos-1_08716 FINAL SINGLE POINT ENERGY -76.374109331285 Magnitude (Debye) : 1.99769 O -0.876576 -0.319892 0.688273 H -0.870232 0.327700 1.438447 H -0.050981 -0.089085 0.296111 Water-30water-NPT-pos-1_08717 FINAL SINGLE POINT ENERGY -76.372639874061 Magnitude (Debye) : 2.04528 O -0.877586 -0.321701 0.686142 H -0.834010 0.359912 1.417193 H -0.061923 -0.070693 0.276942 Water-30water-NPT-pos-1_08718 FINAL SINGLE POINT ENERGY -76.371885980029 Magnitude (Debye) : 2.08293 O -0.878767 -0.322832 0.684868 H -0.801693 0.379526 1.390244 H -0.064903 -0.052508 0.249747 Water-30water-NPT-pos-1_08719 FINAL SINGLE POINT ENERGY -76.371297907446 Magnitude (Debye) : 2.10755 O -0.879632 -0.323134 0.684196 H -0.774668 0.386925 1.359648 H -0.066045 -0.037212 0.216715 Water-30water-NPT-pos-1_08720 FINAL SINGLE POINT ENERGY -76.370562672233 Magnitude (Debye) : 2.11699 O -0.879700 -0.322623 0.683647 H -0.753565 0.385359 1.329833 H -0.072105 -0.027716 0.181182 Water-30water-NPT-pos-1_08721 FINAL SINGLE POINT ENERGY -76.370169509267 Magnitude (Debye) : 2.11072 O -0.878692 -0.321514 0.682671 H -0.738046 0.380379 1.306752 H -0.087600 -0.026034 0.146012 Water-30water-NPT-pos-1_08722 FINAL SINGLE POINT ENERGY -76.371019678292 Magnitude (Debye) : 2.08979 O -0.876577 -0.320137 0.680828 H -0.727000 0.377839 1.295951 H -0.113825 -0.032731 0.112719 Water-30water-NPT-pos-1_08723 FINAL SINGLE POINT ENERGY -76.373099170049 Magnitude (Debye) : 2.05615 O -0.873529 -0.318738 0.677995 H -0.719259 0.380572 1.299703 H -0.148844 -0.046746 0.081060 Water-30water-NPT-pos-1_08724 FINAL SINGLE POINT ENERGY -76.374828051690 Magnitude (Debye) : 2.01228 O -0.869854 -0.317345 0.674488 H -0.714210 0.386449 1.315363 H -0.187996 -0.065516 0.048915 Water-30water-NPT-pos-1_08725 FINAL SINGLE POINT ENERGY -76.375144686930 Magnitude (Debye) : 1.96099 O -0.865909 -0.315846 0.670916 H -0.711604 0.390226 1.336895 H -0.225402 -0.085613 0.012942 Water-30water-NPT-pos-1_08726 FINAL SINGLE POINT ENERGY -76.374671600563 Magnitude (Debye) : 1.90493 O -0.861961 -0.314123 0.667858 H -0.710992 0.386969 1.357882 H -0.256803 -0.103961 -0.029189 Water-30water-NPT-pos-1_08727 FINAL SINGLE POINT ENERGY -76.374052546224 Magnitude (Debye) : 1.84626 O -0.858059 -0.312126 0.665535 H -0.711468 0.374180 1.373695 H -0.281966 -0.118873 -0.075897 Water-30water-NPT-pos-1_08728 FINAL SINGLE POINT ENERGY -76.373117640627 Magnitude (Debye) : 1.78768 O -0.854070 -0.309910 0.663732 H -0.711720 0.352316 1.382390 H -0.303944 -0.129901 -0.121440 Water-30water-NPT-pos-1_08729 FINAL SINGLE POINT ENERGY -76.371809167865 Magnitude (Debye) : 1.73283 O -0.849850 -0.307670 0.661957 H -0.710169 0.324544 1.384983 H -0.326215 -0.136987 -0.158832 Water-30water-NPT-pos-1_08730 FINAL SINGLE POINT ENERGY -76.370581815513 Magnitude (Debye) : 1.68545 O -0.845368 -0.305737 0.659654 H -0.705117 0.295984 1.385190 H -0.350599 -0.139896 -0.182931 Water-30water-NPT-pos-1_08731 FINAL SINGLE POINT ENERGY -76.370083957727 Magnitude (Debye) : 1.64921 O -0.840724 -0.304476 0.656404 H -0.694997 0.272095 1.388045 H -0.376636 -0.138082 -0.192092 Water-30water-NPT-pos-1_08732 FINAL SINGLE POINT ENERGY -76.370369728251 Magnitude (Debye) : 1.62885 O -0.836109 -0.304145 0.652157 H -0.678877 0.256177 1.396935 H -0.401709 -0.130628 -0.188817 Water-30water-NPT-pos-1_08733 FINAL SINGLE POINT ENERGY -76.370509740308 Magnitude (Debye) : 1.62980 O -0.831747 -0.304787 0.647394 H -0.656979 0.247613 1.410934 H -0.421571 -0.116137 -0.179604 Water-30water-NPT-pos-1_08734 FINAL SINGLE POINT ENERGY -76.370333517543 Magnitude (Debye) : 1.65373 O -0.827818 -0.306285 0.642952 H -0.630681 0.242818 1.425389 H -0.431659 -0.092850 -0.172819 Water-30water-NPT-pos-1_08735 FINAL SINGLE POINT ENERGY -76.370903661322 Magnitude (Debye) : 1.69657 O -0.824343 -0.308459 0.639517 H -0.601927 0.237723 1.434966 H -0.429501 -0.059567 -0.173671 Water-30water-NPT-pos-1_08736 FINAL SINGLE POINT ENERGY -76.372107572536 Magnitude (Debye) : 1.75180 O -0.821108 -0.311081 0.637187 H -0.572582 0.229499 1.436121 H -0.416570 -0.017130 -0.179898 Water-30water-NPT-pos-1_08737 FINAL SINGLE POINT ENERGY -76.372942908726 Magnitude (Debye) : 1.81323 O -0.817743 -0.313872 0.635534 H -0.544027 0.217019 1.428034 H -0.397328 0.031163 -0.183763 Water-30water-NPT-pos-1_08738 FINAL SINGLE POINT ENERGY -76.373241814560 Magnitude (Debye) : 1.87510 O -0.813894 -0.316582 0.633953 H -0.516917 0.200754 1.412684 H -0.376686 0.080783 -0.177626 Water-30water-NPT-pos-1_08739 FINAL SINGLE POINT ENERGY -76.373395820295 Magnitude (Debye) : 1.93273 O -0.809332 -0.319051 0.631893 H -0.491045 0.182427 1.394495 H -0.358363 0.127449 -0.157344 Water-30water-NPT-pos-1_08740 FINAL SINGLE POINT ENERGY -76.373628131526 Magnitude (Debye) : 1.98351 O -0.803974 -0.321236 0.628968 H -0.465537 0.164328 1.379348 H -0.344375 0.168120 -0.122902 Water-30water-NPT-pos-1_08741 FINAL SINGLE POINT ENERGY -76.373775270534 Magnitude (Debye) : 2.02704 O -0.797847 -0.323165 0.625066 H -0.439599 0.147988 1.372551 H -0.334938 0.201632 -0.077974 Water-30water-NPT-pos-1_08742 FINAL SINGLE POINT ENERGY -76.373217367980 Magnitude (Debye) : 2.06402 O -0.791017 -0.324889 0.620448 H -0.413628 0.132848 1.376491 H -0.328456 0.229210 -0.029096 Water-30water-NPT-pos-1_08743 FINAL SINGLE POINT ENERGY -76.371659027866 Magnitude (Debye) : 2.09456 O -0.783548 -0.326469 0.615705 H -0.389664 0.116151 1.389829 H -0.321937 0.254390 0.015829 Water-30water-NPT-pos-1_08744 FINAL SINGLE POINT ENERGY -76.370116904753 Magnitude (Debye) : 2.11705 O -0.775454 -0.327961 0.611497 H -0.370598 0.094327 1.408844 H -0.312417 0.281381 0.050231 Water-30water-NPT-pos-1_08745 FINAL SINGLE POINT ENERGY -76.369687080122 Magnitude (Debye) : 2.12809 O -0.766646 -0.329319 0.608240 H -0.358932 0.064587 1.429446 H -0.299107 0.311985 0.071779 Water-30water-NPT-pos-1_08746 FINAL SINGLE POINT ENERGY -76.370196706140 Magnitude (Debye) : 2.12366 O -0.756927 -0.330342 0.605985 H -0.355945 0.025733 1.448561 H -0.284166 0.343904 0.082831 Water-30water-NPT-pos-1_08747 FINAL SINGLE POINT ENERGY -76.371127751521 Magnitude (Debye) : 2.10090 O -0.746111 -0.330768 0.604520 H -0.361451 -0.021738 1.464827 H -0.271113 0.372360 0.088093 Water-30water-NPT-pos-1_08748 FINAL SINGLE POINT ENERGY -76.372347915531 Magnitude (Debye) : 2.05947 O -0.734140 -0.330440 0.603513 H -0.373924 -0.076006 1.478814 H -0.262747 0.392932 0.092100 Water-30water-NPT-pos-1_08749 FINAL SINGLE POINT ENERGY -76.373809788375 Magnitude (Debye) : 2.00183 O -0.721122 -0.329370 0.602620 H -0.390959 -0.134567 1.492610 H -0.260111 0.403346 0.097984 Water-30water-NPT-pos-1_08750 FINAL SINGLE POINT ENERGY -76.375160538459 Magnitude (Debye) : 1.93289 O -0.707293 -0.327746 0.601590 H -0.410074 -0.194987 1.508509 H -0.262302 0.404167 0.107105 Water-30water-NPT-pos-1_08751 FINAL SINGLE POINT ENERGY -76.375594679732 Magnitude (Debye) : 1.85948 O -0.692956 -0.325909 0.600401 H -0.429557 -0.255365 1.527046 H -0.266609 0.398957 0.118984 Water-30water-NPT-pos-1_08752 FINAL SINGLE POINT ENERGY -76.374487657930 Magnitude (Debye) : 1.78936 O -0.678435 -0.324341 0.599323 H -0.448682 -0.314121 1.545831 H -0.268981 0.393851 0.131568 Water-30water-NPT-pos-1_08753 FINAL SINGLE POINT ENERGY -76.372460420517 Magnitude (Debye) : 1.72879 O -0.664037 -0.323574 0.598783 H -0.467168 -0.369520 1.560461 H -0.265266 0.395646 0.142385 Water-30water-NPT-pos-1_08754 FINAL SINGLE POINT ENERGY -76.370802560139 Magnitude (Debye) : 1.68062 O -0.649960 -0.323974 0.599082 H -0.484564 -0.419563 1.566852 H -0.253255 0.408169 0.150740 Water-30water-NPT-pos-1_08755 FINAL SINGLE POINT ENERGY -76.369677409953 Magnitude (Debye) : 1.64572 O -0.636226 -0.325545 0.600173 H -0.499983 -0.462355 1.563208 H -0.234000 0.429585 0.159112 Water-30water-NPT-pos-1_08756 FINAL SINGLE POINT ENERGY -76.368579066128 Magnitude (Debye) : 1.62511 O -0.622736 -0.327980 0.601684 H -0.512236 -0.496636 1.550956 H -0.210867 0.453832 0.171859 Water-30water-NPT-pos-1_08757 FINAL SINGLE POINT ENERGY -76.367651187042 Magnitude (Debye) : 1.61969 O -0.609379 -0.330866 0.603068 H -0.520109 -0.522190 1.534720 H -0.187495 0.474329 0.192760 Water-30water-NPT-pos-1_08758 FINAL SINGLE POINT ENERGY -76.367698361006 Magnitude (Debye) : 1.62944 O -0.596090 -0.333848 0.603772 H -0.522649 -0.539902 1.521121 H -0.166467 0.486576 0.223654 Water-30water-NPT-pos-1_08759 FINAL SINGLE POINT ENERGY -76.369340797695 Magnitude (Debye) : 1.65451 O -0.582869 -0.336730 0.603425 H -0.519405 -0.551179 1.516068 H -0.148815 0.489166 0.264248 Water-30water-NPT-pos-1_08760 FINAL SINGLE POINT ENERGY -76.371977414050 Magnitude (Debye) : 1.69585 O -0.569773 -0.339557 0.602024 H -0.510543 -0.557000 1.521446 H -0.133859 0.484060 0.312411 Water-30water-NPT-pos-1_08761 FINAL SINGLE POINT ENERGY -76.374078073842 Magnitude (Debye) : 1.75296 O -0.556918 -0.342627 0.599975 H -0.496776 -0.557484 1.534032 H -0.119323 0.476322 0.364754 Water-30water-NPT-pos-1_08762 FINAL SINGLE POINT ENERGY -76.375044308304 Magnitude (Debye) : 1.82147 O -0.544440 -0.346347 0.597874 H -0.479209 -0.552475 1.547848 H -0.102221 0.472432 0.417631 Water-30water-NPT-pos-1_08763 FINAL SINGLE POINT ENERGY -76.375421815483 Magnitude (Debye) : 1.89431 O -0.532393 -0.350958 0.596227 H -0.459166 -0.542386 1.557468 H -0.080754 0.476621 0.468323 Water-30water-NPT-pos-1_08764 FINAL SINGLE POINT ENERGY -76.375243678758 Magnitude (Debye) : 1.96429 O -0.520645 -0.356303 0.595304 H -0.438034 -0.528569 1.560029 H -0.056020 0.487661 0.515250 Water-30water-NPT-pos-1_08765 FINAL SINGLE POINT ENERGY -76.374088395781 Magnitude (Debye) : 2.02512 O -0.508929 -0.361891 0.595161 H -0.417078 -0.513210 1.555792 H -0.031549 0.499823 0.557034 Water-30water-NPT-pos-1_08766 FINAL SINGLE POINT ENERGY -76.372276426464 Magnitude (Debye) : 2.07193 O -0.496976 -0.367156 0.595695 H -0.397265 -0.498969 1.547822 H -0.011219 0.506757 0.591831 Water-30water-NPT-pos-1_08767 FINAL SINGLE POINT ENERGY -76.370799922457 Magnitude (Debye) : 2.10197 O -0.484624 -0.371675 0.596706 H -0.379213 -0.488509 1.540873 H 0.002409 0.504443 0.617590 Water-30water-NPT-pos-1_08768 FINAL SINGLE POINT ENERGY -76.370412982907 Magnitude (Debye) : 2.11457 O -0.471849 -0.375267 0.597988 H -0.363295 -0.483995 1.539401 H 0.008770 0.492352 0.632617 Water-30water-NPT-pos-1_08769 FINAL SINGLE POINT ENERGY -76.370946095969 Magnitude (Debye) : 2.11069 O -0.458753 -0.378040 0.599458 H -0.349844 -0.486662 1.545223 H 0.009456 0.473686 0.636034 Water-30water-NPT-pos-1_08770 FINAL SINGLE POINT ENERGY -76.371575068779 Magnitude (Debye) : 2.09246 O -0.445550 -0.380379 0.601209 H -0.339251 -0.496588 1.556443 H 0.008020 0.455043 0.627968 Water-30water-NPT-pos-1_08771 FINAL SINGLE POINT ENERGY -76.372241328299 Magnitude (Debye) : 2.06271 O -0.432507 -0.382832 0.603452 H -0.331788 -0.512724 1.568570 H 0.008901 0.444579 0.609391 Water-30water-NPT-pos-1_08772 FINAL SINGLE POINT ENERGY -76.373593016347 Magnitude (Debye) : 2.02373 O -0.419819 -0.385819 0.606394 H -0.327356 -0.533166 1.576826 H 0.014993 0.447598 0.581730 Water-30water-NPT-pos-1_08773 FINAL SINGLE POINT ENERGY -76.375047988363 Magnitude (Debye) : 1.97639 O -0.407475 -0.389333 0.610106 H -0.325374 -0.555591 1.578093 H 0.025390 0.462130 0.546796 Water-30water-NPT-pos-1_08774 FINAL SINGLE POINT ENERGY -76.375263463794 Magnitude (Debye) : 1.92129 O -0.395304 -0.392966 0.614440 H -0.324845 -0.577764 1.571959 H 0.036127 0.479928 0.507204 Water-30water-NPT-pos-1_08775 FINAL SINGLE POINT ENERGY -76.374170063714 Magnitude (Debye) : 1.86016 O -0.383136 -0.396218 0.619010 H -0.324536 -0.597991 1.560917 H 0.043024 0.491745 0.466348 Water-30water-NPT-pos-1_08776 FINAL SINGLE POINT ENERGY -76.372809250289 Magnitude (Debye) : 1.79593 O -0.370906 -0.398729 0.623283 H -0.323194 -0.615352 1.549670 H 0.043633 0.491369 0.427722 Water-30water-NPT-pos-1_08777 FINAL SINGLE POINT ENERGY -76.372068903636 Magnitude (Debye) : 1.73224 O -0.358672 -0.400385 0.626745 H -0.319774 -0.629504 1.543310 H 0.037728 0.477049 0.394133 Water-30water-NPT-pos-1_08778 FINAL SINGLE POINT ENERGY -76.371691952297 Magnitude (Debye) : 1.67412 O -0.346596 -0.401375 0.629116 H -0.313587 -0.640054 1.544691 H 0.027232 0.451838 0.366982 Water-30water-NPT-pos-1_08779 FINAL SINGLE POINT ENERGY -76.370549608547 Magnitude (Debye) : 1.62844 O -0.334934 -0.402228 0.630486 H -0.304320 -0.645995 1.552773 H 0.015963 0.423496 0.345674 Water-30water-NPT-pos-1_08780 FINAL SINGLE POINT ENERGY -76.368779722232 Magnitude (Debye) : 1.60123 O -0.323989 -0.403693 0.631263 H -0.291943 -0.645799 1.563553 H 0.008732 0.402777 0.327683 Water-30water-NPT-pos-1_08781 FINAL SINGLE POINT ENERGY -76.368310729898 Magnitude (Debye) : 1.59485 O -0.313972 -0.406371 0.631892 H -0.276603 -0.638056 1.572682 H 0.009028 0.398033 0.310383 Water-30water-NPT-pos-1_08782 FINAL SINGLE POINT ENERGY -76.369340343768 Magnitude (Debye) : 1.60922 O -0.304860 -0.410271 0.632528 H -0.258530 -0.622010 1.577625 H 0.016556 0.408768 0.293998 Water-30water-NPT-pos-1_08783 FINAL SINGLE POINT ENERGY -76.370319212219 Magnitude (Debye) : 1.64285 O -0.296433 -0.414841 0.632972 H -0.237990 -0.597765 1.578421 H 0.027816 0.426317 0.281887 Water-30water-NPT-pos-1_08784 FINAL SINGLE POINT ENERGY -76.371055864302 Magnitude (Debye) : 1.69141 O -0.288447 -0.419395 0.632870 H -0.215261 -0.566170 1.577224 H 0.038894 0.440617 0.277744 Water-30water-NPT-pos-1_08785 FINAL SINGLE POINT ENERGY -76.372433812619 Magnitude (Debye) : 1.74894 O -0.280741 -0.423434 0.631931 H -0.190680 -0.528525 1.576948 H 0.047246 0.445016 0.283376 Water-30water-NPT-pos-1_08786 FINAL SINGLE POINT ENERGY -76.374492812385 Magnitude (Debye) : 1.81041 O -0.273259 -0.426749 0.630091 H -0.164767 -0.486291 1.579415 H 0.052119 0.437705 0.298049 Water-30water-NPT-pos-1_08787 FINAL SINGLE POINT ENERGY -76.375897677774 Magnitude (Debye) : 1.87265 O -0.266030 -0.429430 0.627581 H -0.138408 -0.441071 1.584060 H 0.054524 0.421894 0.318588 Water-30water-NPT-pos-1_08788 FINAL SINGLE POINT ENERGY -76.375378920777 Magnitude (Debye) : 1.93349 O -0.259150 -0.431821 0.624888 H -0.112884 -0.394836 1.588229 H 0.057062 0.405296 0.339892 Water-30water-NPT-pos-1_08789 FINAL SINGLE POINT ENERGY -76.373726963970 Magnitude (Debye) : 1.99106 O -0.252743 -0.434351 0.622562 H -0.089684 -0.350036 1.588813 H 0.062963 0.397447 0.356314 Water-30water-NPT-pos-1_08790 FINAL SINGLE POINT ENERGY -76.372697807957 Magnitude (Debye) : 2.04302 O -0.246840 -0.437184 0.620974 H -0.070194 -0.309315 1.583901 H 0.073942 0.403732 0.363974 Water-30water-NPT-pos-1_08791 FINAL SINGLE POINT ENERGY -76.372087704411 Magnitude (Debye) : 2.08557 O -0.241296 -0.439962 0.620171 H -0.055399 -0.274969 1.573569 H 0.088507 0.420748 0.362225 Water-30water-NPT-pos-1_08792 FINAL SINGLE POINT ENERGY -76.371078821387 Magnitude (Debye) : 2.11391 O -0.235865 -0.442010 0.619935 H -0.045728 -0.248491 1.559856 H 0.103053 0.439121 0.352689 Water-30water-NPT-pos-1_08793 FINAL SINGLE POINT ENERGY -76.370172016302 Magnitude (Debye) : 2.12426 O -0.230354 -0.442734 0.619922 H -0.041036 -0.230343 1.546281 H 0.114235 0.449713 0.337489 Water-30water-NPT-pos-1_08794 FINAL SINGLE POINT ENERGY -76.370398978774 Magnitude (Debye) : 2.11509 O -0.224690 -0.441834 0.619777 H -0.040746 -0.220040 1.536898 H 0.120236 0.447108 0.318278 Water-30water-NPT-pos-1_08795 FINAL SINGLE POINT ENERGY -76.371992589017 Magnitude (Debye) : 2.08703 O -0.218915 -0.439329 0.619240 H -0.044167 -0.216528 1.534829 H 0.120993 0.430420 0.295899 Water-30water-NPT-pos-1_08796 FINAL SINGLE POINT ENERGY -76.373982293126 Magnitude (Debye) : 2.04277 O -0.213160 -0.435516 0.618263 H -0.050812 -0.218668 1.540738 H 0.118114 0.403230 0.270152 Water-30water-NPT-pos-1_08797 FINAL SINGLE POINT ENERGY -76.375025398926 Magnitude (Debye) : 1.98684 O -0.207628 -0.430925 0.617055 H -0.060455 -0.225448 1.552240 H 0.114657 0.372927 0.239614 Water-30water-NPT-pos-1_08798 FINAL SINGLE POINT ENERGY -76.375115094232 Magnitude (Debye) : 1.92462 O -0.202550 -0.426170 0.615995 H -0.072878 -0.235784 1.564876 H 0.114225 0.348184 0.202174 Water-30water-NPT-pos-1_08799 FINAL SINGLE POINT ENERGY -76.375045115652 Magnitude (Debye) : 1.86038 O -0.198081 -0.421662 0.615383 H -0.087556 -0.248204 1.574064 H 0.119002 0.333929 0.157190 Water-30water-NPT-pos-1_08800 FINAL SINGLE POINT ENERGY -76.374391426529 Magnitude (Debye) : 1.79697 O -0.194213 -0.417392 0.615174 H -0.103556 -0.260736 1.576846 H 0.128208 0.327832 0.107969 Water-30water-NPT-pos-1_08801 FINAL SINGLE POINT ENERGY -76.372561382119 Magnitude (Debye) : 1.73718 O -0.190831 -0.413092 0.614965 H -0.119685 -0.271080 1.572815 H 0.139002 0.323026 0.061136 Water-30water-NPT-pos-1_08802 FINAL SINGLE POINT ENERGY -76.370369464478 Magnitude (Debye) : 1.68408 O -0.187826 -0.408536 0.614191 H -0.134733 -0.276912 1.564106 H 0.148564 0.313291 0.023421 Water-30water-NPT-pos-1_08803 FINAL SINGLE POINT ENERGY -76.369076237767 Magnitude (Debye) : 1.64043 O -0.185162 -0.403688 0.612344 H -0.147708 -0.276211 1.554464 H 0.155311 0.295760 -0.000872 Water-30water-NPT-pos-1_08804 FINAL SINGLE POINT ENERGY -76.369061455152 Magnitude (Debye) : 1.60941 O -0.182887 -0.398715 0.609151 H -0.157967 -0.267533 1.547439 H 0.159292 0.271400 -0.010994 Water-30water-NPT-pos-1_08805 FINAL SINGLE POINT ENERGY -76.369414883269 Magnitude (Debye) : 1.59565 O -0.181134 -0.393960 0.604721 H -0.165215 -0.250210 1.544372 H 0.162345 0.244830 -0.010188 Water-30water-NPT-pos-1_08806 FINAL SINGLE POINT ENERGY -76.369294644489 Magnitude (Debye) : 1.60367 O -0.180128 -0.389895 0.599573 H -0.169390 -0.224417 1.543632 H 0.168025 0.223568 -0.005318 Water-30water-NPT-pos-1_08807 FINAL SINGLE POINT ENERGY -76.369715651713 Magnitude (Debye) : 1.63439 O -0.180107 -0.386953 0.594392 H -0.170542 -0.191041 1.541738 H 0.180367 0.215233 -0.004143 Water-30water-NPT-pos-1_08808 FINAL SINGLE POINT ENERGY -76.371545235845 Magnitude (Debye) : 1.68477 O -0.181144 -0.385233 0.589579 H -0.168806 -0.151382 1.535305 H 0.200976 0.222446 -0.009946 Water-30water-NPT-pos-1_08809 FINAL SINGLE POINT ENERGY -76.373265443618 Magnitude (Debye) : 1.74965 O -0.183034 -0.384371 0.585007 H -0.164467 -0.106856 1.522340 H 0.227132 0.240444 -0.018977 Water-30water-NPT-pos-1_08810 FINAL SINGLE POINT ENERGY -76.373767138680 Magnitude (Debye) : 1.82209 O -0.185406 -0.383780 0.580269 H -0.158053 -0.058861 1.502535 H 0.253633 0.260844 -0.024464 Water-30water-NPT-pos-1_08811 FINAL SINGLE POINT ENERGY -76.373723303506 Magnitude (Debye) : 1.89475 O -0.187913 -0.382944 0.575004 H -0.150380 -0.008751 1.476902 H 0.275733 0.276323 -0.021483 Water-30water-NPT-pos-1_08812 FINAL SINGLE POINT ENERGY -76.373936235063 Magnitude (Debye) : 1.96154 O -0.190322 -0.381534 0.569041 H -0.142518 0.042032 1.447232 H 0.290664 0.282569 -0.008752 Water-30water-NPT-pos-1_08813 FINAL SINGLE POINT ENERGY -76.374128798830 Magnitude (Debye) : 2.01834 O -0.192545 -0.379424 0.562425 H -0.135724 0.091865 1.415548 H 0.298114 0.278619 0.011374 Water-30water-NPT-pos-1_08814 FINAL SINGLE POINT ENERGY -76.373266961809 Magnitude (Debye) : 2.06320 O -0.194647 -0.376684 0.555399 H -0.131355 0.138945 1.383716 H 0.300428 0.266865 0.033379 Water-30water-NPT-pos-1_08815 FINAL SINGLE POINT ENERGY -76.371021956028 Magnitude (Debye) : 2.09619 O -0.196844 -0.373557 0.548350 H -0.130745 0.181379 1.353277 H 0.302447 0.252562 0.049545 Water-30water-NPT-pos-1_08816 FINAL SINGLE POINT ENERGY -76.369060790903 Magnitude (Debye) : 2.11863 O -0.199413 -0.370342 0.541670 H -0.135054 0.217447 1.325450 H 0.309895 0.241627 0.052285 Water-30water-NPT-pos-1_08817 FINAL SINGLE POINT ENERGY -76.369018571360 Magnitude (Debye) : 2.13091 O -0.202479 -0.367151 0.535523 H -0.145060 0.245982 1.301064 H 0.325777 0.236385 0.037941 Water-30water-NPT-pos-1_08818 FINAL SINGLE POINT ENERGY -76.370044060857 Magnitude (Debye) : 2.13109 O -0.205863 -0.363767 0.529714 H -0.161023 0.266635 1.280524 H 0.347743 0.233231 0.009012 Water-30water-NPT-pos-1_08819 FINAL SINGLE POINT ENERGY -76.370792250493 Magnitude (Debye) : 2.11611 O -0.209197 -0.359843 0.523813 H -0.182658 0.279960 1.263904 H 0.369836 0.225587 -0.027856 Water-30water-NPT-pos-1_08820 FINAL SINGLE POINT ENERGY -76.371442248125 Magnitude (Debye) : 2.08398 O -0.212147 -0.355152 0.517385 H -0.209220 0.287299 1.251109 H 0.386141 0.208203 -0.065501 Water-30water-NPT-pos-1_08821 FINAL SINGLE POINT ENERGY -76.372696477880 Magnitude (Debye) : 2.03478 O -0.214532 -0.349691 0.510125 H -0.239634 0.290455 1.241893 H 0.392909 0.179003 -0.098486 Water-30water-NPT-pos-1_08822 FINAL SINGLE POINT ENERGY -76.374478514894 Magnitude (Debye) : 1.97068 O -0.216368 -0.343647 0.501931 H -0.272613 0.291218 1.235656 H 0.389272 0.139138 -0.124054 Water-30water-NPT-pos-1_08823 FINAL SINGLE POINT ENERGY -76.375611953577 Magnitude (Debye) : 1.89617 O -0.217873 -0.337347 0.492939 H -0.306725 0.290908 1.231206 H 0.377526 0.092499 -0.142725 Water-30water-NPT-pos-1_08824 FINAL SINGLE POINT ENERGY -76.374867161779 Magnitude (Debye) : 1.81808 O -0.219463 -0.331204 0.483544 H -0.340432 0.290233 1.226763 H 0.363112 0.045005 -0.158632 Water-30water-NPT-pos-1_08825 FINAL SINGLE POINT ENERGY -76.372773886874 Magnitude (Debye) : 1.74427 O -0.221665 -0.325631 0.474300 H -0.372182 0.289522 1.220354 H 0.353204 0.002965 -0.178344 Water-30water-NPT-pos-1_08826 FINAL SINGLE POINT ENERGY -76.371108513430 Magnitude (Debye) : 1.68130 O -0.224855 -0.320901 0.465613 H -0.400530 0.289207 1.210406 H 0.352777 -0.029645 -0.206582 Water-30water-NPT-pos-1_08827 FINAL SINGLE POINT ENERGY -76.369868526683 Magnitude (Debye) : 1.63389 O -0.229007 -0.317078 0.457416 H -0.424312 0.290187 1.196221 H 0.360709 -0.052704 -0.241452 Water-30water-NPT-pos-1_08828 FINAL SINGLE POINT ENERGY -76.368199034848 Magnitude (Debye) : 1.60490 O -0.233767 -0.314115 0.449236 H -0.442807 0.293854 1.178063 H 0.371025 -0.068337 -0.275476 Water-30water-NPT-pos-1_08829 FINAL SINGLE POINT ENERGY -76.366789492188 Magnitude (Debye) : 1.59456 O -0.238736 -0.311985 0.440546 H -0.455780 0.301761 1.156840 H 0.377426 -0.078584 -0.300859 Water-30water-NPT-pos-1_08830 FINAL SINGLE POINT ENERGY -76.366904992914 Magnitude (Debye) : 1.60123 O -0.243661 -0.310693 0.431026 H -0.463365 0.315102 1.133522 H 0.376140 -0.084545 -0.312970 Water-30water-NPT-pos-1_08831 FINAL SINGLE POINT ENERGY -76.368699825928 Magnitude (Debye) : 1.62350 O -0.248495 -0.310243 0.420654 H -0.465842 0.334164 1.108598 H 0.366705 -0.086425 -0.311313 Water-30water-NPT-pos-1_08832 FINAL SINGLE POINT ENERGY -76.370939677869 Magnitude (Debye) : 1.66096 O -0.253405 -0.310606 0.409715 H -0.463503 0.358032 1.081872 H 0.352050 -0.083647 -0.299617 Water-30water-NPT-pos-1_08833 FINAL SINGLE POINT ENERGY -76.372376546390 Magnitude (Debye) : 1.71274 O -0.258741 -0.311734 0.398746 H -0.456705 0.384726 1.052754 H 0.338147 -0.074923 -0.285302 Water-30water-NPT-pos-1_08834 FINAL SINGLE POINT ENERGY -76.373453748135 Magnitude (Debye) : 1.77625 O -0.264897 -0.313562 0.388326 H -0.446047 0.411766 1.020826 H 0.331983 -0.058794 -0.276908 Water-30water-NPT-pos-1_08835 FINAL SINGLE POINT ENERGY -76.374923669411 Magnitude (Debye) : 1.84736 O -0.272026 -0.315956 0.378730 H -0.432466 0.436866 0.986312 H 0.337114 -0.035213 -0.278899 Water-30water-NPT-pos-1_08836 FINAL SINGLE POINT ENERGY -76.375613167662 Magnitude (Debye) : 1.92025 O -0.279846 -0.318640 0.369717 H -0.417226 0.458442 0.950235 H 0.350562 -0.007092 -0.288509 Water-30water-NPT-pos-1_08837 FINAL SINGLE POINT ENERGY -76.374552626507 Magnitude (Debye) : 1.98762 O -0.287811 -0.321258 0.360753 H -0.401840 0.475724 0.914286 H 0.365342 0.020442 -0.298988 Water-30water-NPT-pos-1_08838 FINAL SINGLE POINT ENERGY -76.372692375610 Magnitude (Debye) : 2.04264 O -0.295407 -0.323490 0.351347 H -0.387948 0.488653 0.880543 H 0.375016 0.042215 -0.304570 Water-30water-NPT-pos-1_08839 FINAL SINGLE POINT ENERGY -76.371468612177 Magnitude (Debye) : 2.08073 O -0.302308 -0.325128 0.341214 H -0.377171 0.497618 0.851113 H 0.376025 0.054490 -0.302642 Water-30water-NPT-pos-1_08840 FINAL SINGLE POINT ENERGY -76.371364290977 Magnitude (Debye) : 2.09980 O -0.308410 -0.326086 0.330298 H -0.370959 0.503107 0.827830 H 0.368173 0.055530 -0.293907 Water-30water-NPT-pos-1_08841 FINAL SINGLE POINT ENERGY -76.371743104768 Magnitude (Debye) : 2.10018 O -0.313844 -0.326403 0.318768 H -0.370422 0.505375 0.811986 H 0.354643 0.045833 -0.282102 Water-30water-NPT-pos-1_08842 FINAL SINGLE POINT ENERGY -76.371859792908 Magnitude (Debye) : 2.08452 O -0.318959 -0.326230 0.306995 H -0.376190 0.504273 0.804111 H 0.341742 0.028129 -0.273473 Water-30water-NPT-pos-1_08843 FINAL SINGLE POINT ENERGY -76.372276781261 Magnitude (Debye) : 2.05714 O -0.324233 -0.325777 0.295448 H -0.388298 0.499287 0.803848 H 0.337231 0.006483 -0.275018 Water-30water-NPT-pos-1_08844 FINAL SINGLE POINT ENERGY -76.373894678427 Magnitude (Debye) : 2.02162 O -0.329997 -0.325185 0.284439 H -0.406109 0.489807 0.810007 H 0.345935 -0.016048 -0.290583 Water-30water-NPT-pos-1_08845 FINAL SINGLE POINT ENERGY -76.375416298180 Magnitude (Debye) : 1.97882 O -0.336168 -0.324431 0.273898 H -0.428354 0.475503 0.820847 H 0.365517 -0.039248 -0.317446 Water-30water-NPT-pos-1_08846 FINAL SINGLE POINT ENERGY -76.375081523544 Magnitude (Debye) : 1.92798 O -0.342339 -0.323429 0.263451 H -0.453328 0.456609 0.834502 H 0.387988 -0.064504 -0.347958 Water-30water-NPT-pos-1_08847 FINAL SINGLE POINT ENERGY -76.373307361614 Magnitude (Debye) : 1.86899 O -0.348091 -0.322168 0.252699 H -0.479186 0.433921 0.849333 H 0.404945 -0.092528 -0.374168 Water-30water-NPT-pos-1_08848 FINAL SINGLE POINT ENERGY -76.371665807889 Magnitude (Debye) : 1.80346 O -0.353192 -0.320749 0.241391 H -0.504198 0.408564 0.864052 H 0.410959 -0.122603 -0.390715 Water-30water-NPT-pos-1_08849 FINAL SINGLE POINT ENERGY -76.370993927270 Magnitude (Debye) : 1.73483 O -0.357650 -0.319342 0.229480 H -0.526877 0.381697 0.877692 H 0.404512 -0.152918 -0.395622 Water-30water-NPT-pos-1_08850 FINAL SINGLE POINT ENERGY -76.370710596092 Magnitude (Debye) : 1.66866 O -0.361719 -0.318141 0.217126 H -0.546019 0.354297 0.889516 H 0.388196 -0.181056 -0.390444 Water-30water-NPT-pos-1_08851 FINAL SINGLE POINT ENERGY -76.369589904224 Magnitude (Debye) : 1.61249 O -0.365899 -0.317332 0.204699 H -0.560728 0.327110 0.898999 H 0.368826 -0.204389 -0.380248 Water-30water-NPT-pos-1_08852 FINAL SINGLE POINT ENERGY -76.367838430572 Magnitude (Debye) : 1.57376 O -0.370857 -0.317080 0.192693 H -0.570448 0.300797 0.905971 H 0.356311 -0.220569 -0.372550 Water-30water-NPT-pos-1_08853 FINAL SINGLE POINT ENERGY -76.367348165951 Magnitude (Debye) : 1.55713 O -0.377132 -0.317501 0.181473 H -0.574968 0.276185 0.910820 H 0.358945 -0.228220 -0.373420 Water-30water-NPT-pos-1_08854 FINAL SINGLE POINT ENERGY -76.368107027076 Magnitude (Debye) : 1.56406 O -0.384728 -0.318645 0.170952 H -0.574350 0.254357 0.914531 H 0.376843 -0.227375 -0.382492 Water-30water-NPT-pos-1_08855 FINAL SINGLE POINT ENERGY -76.368344410731 Magnitude (Debye) : 1.59223 O -0.393110 -0.320496 0.160651 H -0.568791 0.236352 0.918312 H 0.401751 -0.219196 -0.393409 Water-30water-NPT-pos-1_08856 FINAL SINGLE POINT ENERGY -76.368111791102 Magnitude (Debye) : 1.63556 O -0.401621 -0.322978 0.150082 H -0.558505 0.222596 0.922848 H 0.423454 -0.205334 -0.399056 Water-30water-NPT-pos-1_08857 FINAL SINGLE POINT ENERGY -76.368778675185 Magnitude (Debye) : 1.68744 O -0.409788 -0.325947 0.139006 H -0.543750 0.212521 0.927698 H 0.434569 -0.187489 -0.395005 Water-30water-NPT-pos-1_08858 FINAL SINGLE POINT ENERGY -76.370919673993 Magnitude (Debye) : 1.74334 O -0.417391 -0.329218 0.127471 H -0.525006 0.204698 0.931356 H 0.431912 -0.167164 -0.380184 Water-30water-NPT-pos-1_08859 FINAL SINGLE POINT ENERGY -76.373665330634 Magnitude (Debye) : 1.80048 O -0.424462 -0.332610 0.115753 H -0.503229 0.197354 0.931981 H 0.416696 -0.145417 -0.356662 Water-30water-NPT-pos-1_08860 FINAL SINGLE POINT ENERGY -76.375356635496 Magnitude (Debye) : 1.85686 O -0.431274 -0.336008 0.104264 H -0.479983 0.188946 0.928327 H 0.394624 -0.122518 -0.329310 Water-30water-NPT-pos-1_08861 FINAL SINGLE POINT ENERGY -76.375361129024 Magnitude (Debye) : 1.91111 O -0.438282 -0.339407 0.093448 H -0.457334 0.178582 0.920447 H 0.374917 -0.097691 -0.304828 Water-30water-NPT-pos-1_08862 FINAL SINGLE POINT ENERGY -76.374934624037 Magnitude (Debye) : 1.96234 O -0.445885 -0.342882 0.083596 H -0.437516 0.166194 0.909945 H 0.366141 -0.069730 -0.289222 Water-30water-NPT-pos-1_08863 FINAL SINGLE POINT ENERGY -76.374726241235 Magnitude (Debye) : 2.00859 O -0.454044 -0.346461 0.074677 H -0.422497 0.152418 0.899656 H 0.369811 -0.038940 -0.284708 Water-30water-NPT-pos-1_08864 FINAL SINGLE POINT ENERGY -76.373849627785 Magnitude (Debye) : 2.04559 O -0.462231 -0.350021 0.066382 H -0.413655 0.138130 0.892685 H 0.379064 -0.008264 -0.289436 Water-30water-NPT-pos-1_08865 FINAL SINGLE POINT ENERGY -76.372445561273 Magnitude (Debye) : 2.06818 O -0.469789 -0.353339 0.058374 H -0.411715 0.123816 0.891110 H 0.384249 0.018140 -0.300034 Water-30water-NPT-pos-1_08866 FINAL SINGLE POINT ENERGY -76.371776893749 Magnitude (Debye) : 2.07261 O -0.476247 -0.356193 0.050477 H -0.416878 0.109157 0.895061 H 0.378149 0.036935 -0.313658 Water-30water-NPT-pos-1_08867 FINAL SINGLE POINT ENERGY -76.372540743599 Magnitude (Debye) : 2.05745 O -0.481436 -0.358430 0.042719 H -0.428956 0.093143 0.902726 H 0.357829 0.046631 -0.328649 Water-30water-NPT-pos-1_08868 FINAL SINGLE POINT ENERGY -76.374158513663 Magnitude (Debye) : 2.02360 O -0.485491 -0.360023 0.035287 H -0.447374 0.074616 0.911208 H 0.324864 0.047930 -0.344729 Water-30water-NPT-pos-1_08869 FINAL SINGLE POINT ENERGY -76.375248184268 Magnitude (Debye) : 1.97448 O -0.488843 -0.361120 0.028471 H -0.471131 0.052849 0.917636 H 0.285172 0.043883 -0.363220 Water-30water-NPT-pos-1_08870 FINAL SINGLE POINT ENERGY -76.375217485054 Magnitude (Debye) : 1.91575 O -0.492143 -0.362044 0.022592 H -0.498824 0.027921 0.920078 H 0.247821 0.039531 -0.386996 Water-30water-NPT-pos-1_08871 FINAL SINGLE POINT ENERGY -76.375045025046 Magnitude (Debye) : 1.85375 O -0.496005 -0.363179 0.017871 H -0.528780 0.000834 0.918127 H 0.221077 0.039994 -0.418941 Water-30water-NPT-pos-1_08872 FINAL SINGLE POINT ENERGY -76.374937281144 Magnitude (Debye) : 1.79390 O -0.500638 -0.364762 0.014204 H -0.559262 -0.026595 0.913105 H 0.206689 0.047184 -0.458632 Water-30water-NPT-pos-1_08873 FINAL SINGLE POINT ENERGY -76.373526585091 Magnitude (Debye) : 1.74007 O -0.505763 -0.366792 0.011098 H -0.588706 -0.052081 0.907668 H 0.198851 0.058739 -0.500775 Water-30water-NPT-pos-1_08874 FINAL SINGLE POINT ENERGY -76.370908852129 Magnitude (Debye) : 1.69442 O -0.510940 -0.369157 0.007919 H -0.615893 -0.073506 0.904576 H 0.189430 0.070612 -0.537916 Water-30water-NPT-pos-1_08875 FINAL SINGLE POINT ENERGY -76.368809319808 Magnitude (Debye) : 1.65786 O -0.515865 -0.371758 0.004223 H -0.639898 -0.089537 0.905012 H 0.172692 0.079767 -0.563959 Water-30water-NPT-pos-1_08876 FINAL SINGLE POINT ENERGY -76.368351232493 Magnitude (Debye) : 1.63183 O -0.520475 -0.374561 -0.000081 H -0.659909 -0.099846 0.907680 H 0.146752 0.085160 -0.575829 Water-30water-NPT-pos-1_08877 FINAL SINGLE POINT ENERGY -76.369118018312 Magnitude (Debye) : 1.61951 O -0.524934 -0.377624 -0.004749 H -0.675188 -0.104837 0.909518 H 0.113517 0.087888 -0.573915 Water-30water-NPT-pos-1_08878 FINAL SINGLE POINT ENERGY -76.369887487964 Magnitude (Debye) : 1.62440 O -0.529606 -0.381135 -0.009308 H -0.685265 -0.105192 0.907423 H 0.078326 0.091320 -0.562161 Water-30water-NPT-pos-1_08879 FINAL SINGLE POINT ENERGY -76.370426714292 Magnitude (Debye) : 1.64822 O -0.534958 -0.385407 -0.013212 H -0.690170 -0.101493 0.899810 H 0.048801 0.100767 -0.547259 Water-30water-NPT-pos-1_08880 FINAL SINGLE POINT ENERGY -76.371935257324 Magnitude (Debye) : 1.69070 O -0.541344 -0.390747 -0.016099 H -0.690512 -0.093993 0.887417 H 0.031393 0.121161 -0.535390 Water-30water-NPT-pos-1_08881 FINAL SINGLE POINT ENERGY -76.374143920042 Magnitude (Debye) : 1.74995 O -0.548709 -0.397193 -0.018075 H -0.687371 -0.082521 0.873186 H 0.026659 0.152810 -0.527596 Water-30water-NPT-pos-1_08882 FINAL SINGLE POINT ENERGY -76.375113732501 Magnitude (Debye) : 1.82080 O -0.556595 -0.404414 -0.019647 H -0.682016 -0.066736 0.861004 H 0.028967 0.190062 -0.519558 Water-30water-NPT-pos-1_08883 FINAL SINGLE POINT ENERGY -76.374548419401 Magnitude (Debye) : 1.89517 O -0.564459 -0.411897 -0.021304 H -0.675573 -0.046803 0.853549 H 0.031129 0.224865 -0.506071 Water-30water-NPT-pos-1_08884 FINAL SINGLE POINT ENERGY -76.373587996084 Magnitude (Debye) : 1.96535 O -0.571913 -0.419137 -0.023210 H -0.668858 -0.024110 0.850677 H 0.028076 0.250485 -0.484303 Water-30water-NPT-pos-1_08885 FINAL SINGLE POINT ENERGY -76.372953502130 Magnitude (Debye) : 2.02586 O -0.578789 -0.425728 -0.025182 H -0.662534 -0.001334 0.849799 H 0.017852 0.263101 -0.454357 Water-30water-NPT-pos-1_08886 FINAL SINGLE POINT ENERGY -76.372423607915 Magnitude (Debye) : 2.07325 O -0.585107 -0.431441 -0.026840 H -0.657377 0.018279 0.847772 H 0.001606 0.262302 -0.418899 Water-30water-NPT-pos-1_08887 FINAL SINGLE POINT ENERGY -76.371197892407 Magnitude (Debye) : 2.10613 O -0.591072 -0.436293 -0.027754 H -0.654396 0.031839 0.842675 H -0.016490 0.251403 -0.382705 Water-30water-NPT-pos-1_08888 FINAL SINGLE POINT ENERGY -76.369153892757 Magnitude (Debye) : 2.12553 O -0.597036 -0.440572 -0.027548 H -0.654752 0.037511 0.834605 H -0.029726 0.237101 -0.351856 Water-30water-NPT-pos-1_08889 FINAL SINGLE POINT ENERGY -76.367946006384 Magnitude (Debye) : 2.13424 O -0.603374 -0.444697 -0.026023 H -0.659559 0.034884 0.825631 H -0.031101 0.226813 -0.331820 Water-30water-NPT-pos-1_08890 FINAL SINGLE POINT ENERGY -76.368718838344 Magnitude (Debye) : 2.13446 O -0.610209 -0.448893 -0.023279 H -0.669642 0.025000 0.819151 H -0.017671 0.223466 -0.324742 Water-30water-NPT-pos-1_08891 FINAL SINGLE POINT ENERGY -76.370097292796 Magnitude (Debye) : 2.12591 O -0.617279 -0.453008 -0.019712 H -0.685324 0.009942 0.818777 H 0.006908 0.222936 -0.328402 Water-30water-NPT-pos-1_08892 FINAL SINGLE POINT ENERGY -76.370842128971 Magnitude (Debye) : 2.10671 O -0.624115 -0.456690 -0.015798 H -0.706293 -0.008083 0.826824 H 0.035041 0.217830 -0.338020 Water-30water-NPT-pos-1_08893 FINAL SINGLE POINT ENERGY -76.371335864604 Magnitude (Debye) : 2.07527 O -0.630317 -0.459639 -0.011853 H -0.731555 -0.027717 0.842946 H 0.059416 0.202355 -0.348652 Water-30water-NPT-pos-1_08894 FINAL SINGLE POINT ENERGY -76.372302989476 Magnitude (Debye) : 2.03145 O -0.635693 -0.461697 -0.007933 H -0.759463 -0.048753 0.863903 H 0.075235 0.174194 -0.356452 Water-30water-NPT-pos-1_08895 FINAL SINGLE POINT ENERGY -76.373751652673 Magnitude (Debye) : 1.97712 O -0.640288 -0.462887 -0.003884 H -0.787910 -0.071579 0.884869 H 0.080949 0.134487 -0.359124 Water-30water-NPT-pos-1_08896 FINAL SINGLE POINT ENERGY -76.374920263138 Magnitude (Debye) : 1.91654 O -0.644382 -0.463442 0.000549 H -0.814700 -0.096370 0.901364 H 0.078650 0.087414 -0.356198 Water-30water-NPT-pos-1_08897 FINAL SINGLE POINT ENERGY -76.374953900648 Magnitude (Debye) : 1.85612 O -0.648472 -0.463788 0.005639 H -0.837951 -0.122614 0.910734 H 0.074254 0.039571 -0.349230 Water-30water-NPT-pos-1_08898 FINAL SINGLE POINT ENERGY -76.374281712567 Magnitude (Debye) : 1.80337 O -0.653164 -0.464449 0.011581 H -0.856440 -0.149038 0.912910 H 0.076172 -0.001728 -0.341213 Water-30water-NPT-pos-1_08899 FINAL SINGLE POINT ENERGY -76.374152354162 Magnitude (Debye) : 1.76555 O -0.658872 -0.465828 0.018329 H -0.869803 -0.173751 0.910628 H 0.090704 -0.031789 -0.334280 Water-30water-NPT-pos-1_08900 FINAL SINGLE POINT ENERGY -76.374131534205 Magnitude (Debye) : 1.74796 O -0.665487 -0.468024 0.025466 H -0.878500 -0.194514 0.908943 H 0.116705 -0.051096 -0.327147 Water-30water-NPT-pos-1_08901 FINAL SINGLE POINT ENERGY -76.373355491246 Magnitude (Debye) : 1.75153 O -0.672453 -0.470894 0.032367 H -0.883385 -0.209329 0.913383 H 0.146263 -0.063758 -0.315766 Water-30water-NPT-pos-1_08902 FINAL SINGLE POINT ENERGY -76.372616491310 Magnitude (Debye) : 1.77245 O -0.679168 -0.474219 0.038589 H -0.884938 -0.217262 0.926851 H 0.170344 -0.074069 -0.296266 Water-30water-NPT-pos-1_08903 FINAL SINGLE POINT ENERGY -76.372836586538 Magnitude (Debye) : 1.80560 O -0.685275 -0.477782 0.044122 H -0.882816 -0.218932 0.947507 H 0.182896 -0.084731 -0.266806 Water-30water-NPT-pos-1_08904 FINAL SINGLE POINT ENERGY -76.373876565255 Magnitude (Debye) : 1.84691 O -0.690706 -0.481416 0.049338 H -0.876321 -0.216114 0.969929 H 0.182162 -0.096617 -0.227873 Water-30water-NPT-pos-1_08905 FINAL SINGLE POINT ENERGY -76.374874630296 Magnitude (Debye) : 1.89303 O -0.695641 -0.485038 0.054770 H -0.865278 -0.210904 0.988263 H 0.170851 -0.108915 -0.181994 Water-30water-NPT-pos-1_08906 FINAL SINGLE POINT ENERGY -76.375010506751 Magnitude (Debye) : 1.94099 O -0.700456 -0.488687 0.060910 H -0.850551 -0.205077 0.998705 H 0.155754 -0.119350 -0.133137 Water-30water-NPT-pos-1_08907 FINAL SINGLE POINT ENERGY -76.374376118479 Magnitude (Debye) : 1.98870 O -0.705593 -0.492485 0.068070 H -0.834056 -0.199768 1.000567 H 0.145750 -0.124973 -0.085604 Water-30water-NPT-pos-1_08908 FINAL SINGLE POINT ENERGY -76.373652129285 Magnitude (Debye) : 2.03489 O -0.711284 -0.496533 0.076288 H -0.818434 -0.195301 0.996368 H 0.147093 -0.124028 -0.042658 Water-30water-NPT-pos-1_08909 FINAL SINGLE POINT ENERGY -76.372523865048 Magnitude (Debye) : 2.07752 O -0.717298 -0.500789 0.085337 H -0.806525 -0.191157 0.991141 H 0.158944 -0.117769 -0.005929 Water-30water-NPT-pos-1_08910 FINAL SINGLE POINT ENERGY -76.370659577962 Magnitude (Debye) : 2.11287 O -0.723047 -0.505083 0.094880 H -0.800767 -0.186284 0.990640 H 0.174427 -0.109958 0.023966 Water-30water-NPT-pos-1_08911 FINAL SINGLE POINT ENERGY -76.369009129109 Magnitude (Debye) : 2.13671 O -0.727935 -0.509204 0.104692 H -0.802707 -0.179886 0.998595 H 0.185640 -0.104672 0.046725 Water-30water-NPT-pos-1_08912 FINAL SINGLE POINT ENERGY -76.368590339103 Magnitude (Debye) : 2.14561 O -0.731601 -0.512950 0.114810 H -0.812821 -0.172239 1.014610 H 0.187254 -0.104722 0.062215 Water-30water-NPT-pos-1_08913 FINAL SINGLE POINT ENERGY -76.369464247260 Magnitude (Debye) : 2.13752 O -0.733984 -0.516162 0.125488 H -0.830599 -0.164711 1.034597 H 0.177668 -0.111115 0.070546 Water-30water-NPT-pos-1_08914 FINAL SINGLE POINT ENERGY -76.370951121232 Magnitude (Debye) : 2.11227 O -0.735322 -0.518778 0.137052 H -0.854770 -0.159029 1.053184 H 0.159163 -0.122977 0.072059 Water-30water-NPT-pos-1_08915 FINAL SINGLE POINT ENERGY -76.372278998286 Magnitude (Debye) : 2.07199 O -0.736117 -0.520876 0.149750 H -0.883563 -0.156494 1.065986 H 0.137677 -0.137639 0.067214 Water-30water-NPT-pos-1_08916 FINAL SINGLE POINT ENERGY -76.373405416918 Magnitude (Debye) : 2.02096 O -0.737024 -0.522670 0.163685 H -0.914989 -0.157541 1.070804 H 0.121401 -0.151255 0.056444 Water-30water-NPT-pos-1_08917 FINAL SINGLE POINT ENERGY -76.374854656557 Magnitude (Debye) : 1.96455 O -0.738588 -0.524407 0.178773 H -0.947155 -0.161526 1.068062 H 0.116861 -0.160538 0.040312 Water-30water-NPT-pos-1_08918 FINAL SINGLE POINT ENERGY -76.375997775528 Magnitude (Debye) : 1.90802 O -0.740899 -0.526235 0.194704 H -0.978617 -0.166641 1.060807 H 0.124024 -0.164858 0.020219 Water-30water-NPT-pos-1_08919 FINAL SINGLE POINT ENERGY -76.375514517320 Magnitude (Debye) : 1.85578 O -0.743568 -0.528189 0.210953 H -1.008604 -0.170113 1.054063 H 0.135997 -0.166331 -0.001045 Water-30water-NPT-pos-1_08920 FINAL SINGLE POINT ENERGY -76.373820620803 Magnitude (Debye) : 1.81080 O -0.746049 -0.530264 0.226950 H -1.036838 -0.168977 1.052909 H 0.143917 -0.167806 -0.019916 Water-30water-NPT-pos-1_08921 FINAL SINGLE POINT ENERGY -76.372524937885 Magnitude (Debye) : 1.77449 O -0.747975 -0.532448 0.242332 H -1.062722 -0.161359 1.059696 H 0.141425 -0.171153 -0.033264 Water-30water-NPT-pos-1_08922 FINAL SINGLE POINT ENERGY -76.372279209128 Magnitude (Debye) : 1.74803 O -0.749320 -0.534703 0.257092 H -1.084591 -0.147362 1.072558 H 0.126393 -0.176695 -0.039289 Water-30water-NPT-pos-1_08923 FINAL SINGLE POINT ENERGY -76.372480791661 Magnitude (Debye) : 1.73335 O -0.750386 -0.536992 0.271515 H -1.099983 -0.128731 1.086827 H 0.101137 -0.183190 -0.037993 Water-30water-NPT-pos-1_08924 FINAL SINGLE POINT ENERGY -76.372442481334 Magnitude (Debye) : 1.73211 O -0.751717 -0.539345 0.286010 H -1.106714 -0.107764 1.097800 H 0.072050 -0.187963 -0.031364 Water-30water-NPT-pos-1_08925 FINAL SINGLE POINT ENERGY -76.372492844314 Magnitude (Debye) : 1.74479 O -0.753934 -0.541881 0.300955 H -1.103813 -0.086329 1.102704 H 0.047931 -0.187510 -0.022941 Water-30water-NPT-pos-1_08926 FINAL SINGLE POINT ENERGY -76.373591464528 Magnitude (Debye) : 1.77128 O -0.757440 -0.544731 0.316543 H -1.091872 -0.065239 1.101463 H 0.035726 -0.179196 -0.016119 Water-30water-NPT-pos-1_08927 FINAL SINGLE POINT ENERGY -76.375162365138 Magnitude (Debye) : 1.81103 O -0.762116 -0.547912 0.332642 H -1.072917 -0.043908 1.096645 H 0.035613 -0.163486 -0.011864 Water-30water-NPT-pos-1_08928 FINAL SINGLE POINT ENERGY -76.375610212586 Magnitude (Debye) : 1.86112 O -0.767364 -0.551293 0.348833 H -1.049829 -0.020525 1.092588 H 0.041149 -0.144211 -0.008401 Water-30water-NPT-pos-1_08929 FINAL SINGLE POINT ENERGY -76.374951964675 Magnitude (Debye) : 1.91546 O -0.772494 -0.554667 0.364663 H -1.025354 0.006832 1.093427 H 0.044275 -0.126455 -0.003171 Water-30water-NPT-pos-1_08930 FINAL SINGLE POINT ENERGY -76.374251834917 Magnitude (Debye) : 1.96711 O -0.777039 -0.557768 0.379913 H -1.001188 0.038365 1.100757 H 0.039406 -0.114460 0.005385 Water-30water-NPT-pos-1_08931 FINAL SINGLE POINT ENERGY -76.373863011682 Magnitude (Debye) : 2.01025 O -0.780847 -0.560277 0.394687 H -0.977887 0.071533 1.112868 H 0.024751 -0.110657 0.017189 Water-30water-NPT-pos-1_08932 FINAL SINGLE POINT ENERGY -76.373400873053 Magnitude (Debye) : 2.04081 O -0.784036 -0.561901 0.409309 H -0.955591 0.101959 1.126302 H 0.002296 -0.115372 0.030477 Water-30water-NPT-pos-1_08933 FINAL SINGLE POINT ENERGY -76.372565550303 Magnitude (Debye) : 2.05681 O -0.786920 -0.562489 0.424175 H -0.934663 0.125327 1.137989 H -0.022627 -0.126826 0.041940 Water-30water-NPT-pos-1_08934 FINAL SINGLE POINT ENERGY -76.371896984665 Magnitude (Debye) : 2.05869 O -0.789932 -0.562092 0.439644 H -0.915786 0.138837 1.146419 H -0.042633 -0.141721 0.047275 Water-30water-NPT-pos-1_08935 FINAL SINGLE POINT ENERGY -76.372496789190 Magnitude (Debye) : 2.04875 O -0.793419 -0.560879 0.455911 H -0.899766 0.141906 1.151916 H -0.051511 -0.157044 0.042775 Water-30water-NPT-pos-1_08936 FINAL SINGLE POINT ENERGY -76.374108792939 Magnitude (Debye) : 2.02965 O -0.797393 -0.559003 0.472857 H -0.887275 0.136416 1.156570 H -0.048472 -0.172372 0.027781 Water-30water-NPT-pos-1_08937 FINAL SINGLE POINT ENERGY -76.374974830009 Magnitude (Debye) : 2.00324 O -0.801482 -0.556578 0.490009 H -0.878636 0.126516 1.163944 H -0.039009 -0.190047 0.005685 Water-30water-NPT-pos-1_08938 FINAL SINGLE POINT ENERGY -76.374561027461 Magnitude (Debye) : 1.97032 O -0.805183 -0.553747 0.506717 H -0.873691 0.117481 1.178128 H -0.031126 -0.212870 -0.017839 Water-30water-NPT-pos-1_08939 FINAL SINGLE POINT ENERGY -76.374005954343 Magnitude (Debye) : 1.93078 O -0.808122 -0.550670 0.522445 H -0.871711 0.113364 1.201719 H -0.031268 -0.242137 -0.037386 Water-30water-NPT-pos-1_08940 FINAL SINGLE POINT ENERGY -76.373982358874 Magnitude (Debye) : 1.88444 O -0.810174 -0.547409 0.537010 H -0.871434 0.114742 1.233760 H -0.042510 -0.277217 -0.049397 Water-30water-NPT-pos-1_08941 FINAL SINGLE POINT ENERGY -76.373862034598 Magnitude (Debye) : 1.83242 O -0.811470 -0.543915 0.550622 H -0.871293 0.118807 1.269766 H -0.064177 -0.315942 -0.052867 Water-30water-NPT-pos-1_08942 FINAL SINGLE POINT ENERGY -76.372787462504 Magnitude (Debye) : 1.77792 O -0.812365 -0.540129 0.563761 H -0.869755 0.121601 1.303929 H -0.091968 -0.355193 -0.049702 Water-30water-NPT-pos-1_08943 FINAL SINGLE POINT ENERGY -76.370925378501 Magnitude (Debye) : 1.72534 O -0.813378 -0.536076 0.577018 H -0.865594 0.120113 1.331403 H -0.118736 -0.391639 -0.044529 Water-30water-NPT-pos-1_08944 FINAL SINGLE POINT ENERGY -76.369698120456 Magnitude (Debye) : 1.67923 O -0.815019 -0.531862 0.590892 H -0.857994 0.113248 1.349575 H -0.137029 -0.422697 -0.042851 Water-30water-NPT-pos-1_08945 FINAL SINGLE POINT ENERGY -76.369856887266 Magnitude (Debye) : 1.64474 O -0.817521 -0.527638 0.605505 H -0.846518 0.102147 1.358634 H -0.143362 -0.447291 -0.047173 Water-30water-NPT-pos-1_08946 FINAL SINGLE POINT ENERGY -76.370113623826 Magnitude (Debye) : 1.62765 O -0.820709 -0.523615 0.620432 H -0.830995 0.090203 1.361770 H -0.140424 -0.465586 -0.054502 Water-30water-NPT-pos-1_08947 FINAL SINGLE POINT ENERGY -76.369596116052 Magnitude (Debye) : 1.63058 O -0.824177 -0.520082 0.634885 H -0.811348 0.082445 1.364561 H -0.134393 -0.478094 -0.058565 Water-30water-NPT-pos-1_08948 FINAL SINGLE POINT ENERGY -76.369511033276 Magnitude (Debye) : 1.65067 O -0.827566 -0.517309 0.648134 H -0.787460 0.083535 1.372563 H -0.130870 -0.485229 -0.053847 Water-30water-NPT-pos-1_08949 FINAL SINGLE POINT ENERGY -76.370812521176 Magnitude (Debye) : 1.68331 O -0.830688 -0.515355 0.659889 H -0.759350 0.094777 1.387581 H -0.132738 -0.487341 -0.037864 Water-30water-NPT-pos-1_08950 FINAL SINGLE POINT ENERGY -76.372414077025 Magnitude (Debye) : 1.72534 O -0.833527 -0.513992 0.670425 H -0.727757 0.112924 1.406185 H -0.139624 -0.484825 -0.011721 Water-30water-NPT-pos-1_08951 FINAL SINGLE POINT ENERGY -76.372946526876 Magnitude (Debye) : 1.77394 O -0.836209 -0.512830 0.680399 H -0.694460 0.132289 1.422315 H -0.148024 -0.478158 0.020131 Water-30water-NPT-pos-1_08952 FINAL SINGLE POINT ENERGY -76.372696890587 Magnitude (Debye) : 1.82541 O -0.838961 -0.511512 0.690550 H -0.661918 0.147657 1.430808 H -0.152252 -0.467861 0.051039 Water-30water-NPT-pos-1_08953 FINAL SINGLE POINT ENERGY -76.373176918120 Magnitude (Debye) : 1.87632 O -0.841971 -0.509811 0.701404 H -0.632575 0.155881 1.429192 H -0.147217 -0.454528 0.074996 Water-30water-NPT-pos-1_08954 FINAL SINGLE POINT ENERGY -76.374624056801 Magnitude (Debye) : 1.92443 O -0.845180 -0.507645 0.713021 H -0.608241 0.156384 1.418115 H -0.132292 -0.439034 0.090203 Water-30water-NPT-pos-1_08955 FINAL SINGLE POINT ENERGY -76.375398261191 Magnitude (Debye) : 1.96762 O -0.848242 -0.505069 0.724964 H -0.589648 0.151327 1.401284 H -0.112381 -0.422778 0.099700 Water-30water-NPT-pos-1_08956 FINAL SINGLE POINT ENERGY -76.374546385020 Magnitude (Debye) : 2.00330 O -0.850737 -0.502266 0.736517 H -0.576214 0.145395 1.384944 H -0.094738 -0.407527 0.108346 Water-30water-NPT-pos-1_08957 FINAL SINGLE POINT ENERGY -76.373220351388 Magnitude (Debye) : 2.02923 O -0.852389 -0.499496 0.746995 H -0.566396 0.144463 1.376206 H -0.085259 -0.394958 0.119775 Water-30water-NPT-pos-1_08958 FINAL SINGLE POINT ENERGY -76.373075138658 Magnitude (Debye) : 2.04425 O -0.853104 -0.496927 0.756017 H -0.559010 0.152525 1.379826 H -0.086670 -0.386264 0.135179 Water-30water-NPT-pos-1_08959 FINAL SINGLE POINT ENERGY -76.373777628399 Magnitude (Debye) : 2.04789 O -0.852915 -0.494481 0.763696 H -0.554659 0.168806 1.395457 H -0.098054 -0.381916 0.153196 Water-30water-NPT-pos-1_08960 FINAL SINGLE POINT ENERGY -76.373747880289 Magnitude (Debye) : 2.04029 O -0.851981 -0.491870 0.770572 H -0.555500 0.188323 1.418327 H -0.114988 -0.381565 0.170157 Water-30water-NPT-pos-1_08961 FINAL SINGLE POINT ENERGY -76.372850000960 Magnitude (Debye) : 2.02238 O -0.850619 -0.488799 0.777361 H -0.563635 0.205126 1.442370 H -0.130628 -0.384141 0.180929 Water-30water-NPT-pos-1_08962 FINAL SINGLE POINT ENERGY -76.372655005591 Magnitude (Debye) : 1.99552 O -0.849187 -0.485090 0.784655 H -0.579894 0.214858 1.462675 H -0.138690 -0.388345 0.181193 Water-30water-NPT-pos-1_08963 FINAL SINGLE POINT ENERGY -76.373830280808 Magnitude (Debye) : 1.96083 O -0.847839 -0.480704 0.792645 H -0.603531 0.215753 1.476506 H -0.137503 -0.393295 0.170712 Water-30water-NPT-pos-1_08964 FINAL SINGLE POINT ENERGY -76.375033501310 Magnitude (Debye) : 1.91968 O -0.846452 -0.475736 0.801040 H -0.632430 0.208833 1.483652 H -0.131018 -0.398639 0.154323 Water-30water-NPT-pos-1_08965 FINAL SINGLE POINT ENERGY -76.374998653313 Magnitude (Debye) : 1.87451 O -0.844809 -0.470441 0.809228 H -0.663537 0.197832 1.486562 H -0.125487 -0.404093 0.139213 Water-30water-NPT-pos-1_08966 FINAL SINGLE POINT ENERGY -76.374077199393 Magnitude (Debye) : 1.82873 O -0.842801 -0.465217 0.816529 H -0.693495 0.188509 1.489894 H -0.125760 -0.409108 0.131478 Water-30water-NPT-pos-1_08967 FINAL SINGLE POINT ENERGY -76.373592129171 Magnitude (Debye) : 1.78629 O -0.840483 -0.460473 0.822447 H -0.719538 0.186531 1.498493 H -0.133582 -0.412883 0.134231 Water-30water-NPT-pos-1_08968 FINAL SINGLE POINT ENERGY -76.373808897156 Magnitude (Debye) : 1.75207 O -0.838054 -0.456412 0.826924 H -0.740199 0.194193 1.513994 H -0.147177 -0.414507 0.146939 Water-30water-NPT-pos-1_08969 FINAL SINGLE POINT ENERGY -76.373350787254 Magnitude (Debye) : 1.73167 O -0.835864 -0.452940 0.830443 H -0.755174 0.208934 1.533152 H -0.161380 -0.413074 0.165403 Water-30water-NPT-pos-1_08970 FINAL SINGLE POINT ENERGY -76.371913805280 Magnitude (Debye) : 1.72828 O -0.834373 -0.449787 0.833821 H -0.764628 0.225488 1.550048 H -0.168808 -0.407787 0.182896 Water-30water-NPT-pos-1_08971 FINAL SINGLE POINT ENERGY -76.371348147701 Magnitude (Debye) : 1.74075 O -0.833966 -0.446702 0.837765 H -0.768776 0.239050 1.559491 H -0.163306 -0.398094 0.193679 Water-30water-NPT-pos-1_08972 FINAL SINGLE POINT ENERGY -76.372425908078 Magnitude (Debye) : 1.76606 O -0.834666 -0.443538 0.842467 H -0.767835 0.246985 1.558897 H -0.144453 -0.383951 0.197462 Water-30water-NPT-pos-1_08973 FINAL SINGLE POINT ENERGY -76.373742718563 Magnitude (Debye) : 1.80147 O -0.836092 -0.440264 0.847561 H -0.762082 0.249257 1.548742 H -0.118129 -0.366039 0.199638 Water-30water-NPT-pos-1_08974 FINAL SINGLE POINT ENERGY -76.374284667784 Magnitude (Debye) : 1.84375 O -0.837720 -0.436961 0.852405 H -0.751874 0.248327 1.532392 H -0.092359 -0.345671 0.206923 Water-30water-NPT-pos-1_08975 FINAL SINGLE POINT ENERGY -76.374374965862 Magnitude (Debye) : 1.88920 O -0.839136 -0.433804 0.856376 H -0.737604 0.248529 1.515343 H -0.073376 -0.324474 0.223634 Water-30water-NPT-pos-1_08976 FINAL SINGLE POINT ENERGY -76.374768672130 Magnitude (Debye) : 1.93496 O -0.840135 -0.430974 0.859063 H -0.719772 0.254291 1.503298 H -0.063996 -0.304060 0.250524 Water-30water-NPT-pos-1_08977 FINAL SINGLE POINT ENERGY -76.375251431562 Magnitude (Debye) : 1.97965 O -0.840731 -0.428502 0.860446 H -0.699369 0.267287 1.499362 H -0.063232 -0.285714 0.284932 Water-30water-NPT-pos-1_08978 FINAL SINGLE POINT ENERGY -76.374515591360 Magnitude (Debye) : 2.02215 O -0.841125 -0.426188 0.860941 H -0.678284 0.284853 1.502625 H -0.066399 -0.270097 0.321441 Water-30water-NPT-pos-1_08979 FINAL SINGLE POINT ENERGY -76.372337493329 Magnitude (Debye) : 2.06059 O -0.841633 -0.423714 0.861213 H -0.659144 0.301546 1.509638 H -0.066294 -0.257160 0.353327 Water-30water-NPT-pos-1_08980 FINAL SINGLE POINT ENERGY -76.370456522009 Magnitude (Debye) : 2.09220 O -0.842515 -0.420785 0.861840 H -0.644591 0.312071 1.516897 H -0.056673 -0.246659 0.375299 Water-30water-NPT-pos-1_08981 FINAL SINGLE POINT ENERGY -76.370014835265 Magnitude (Debye) : 2.11354 O -0.843716 -0.417189 0.863035 H -0.636607 0.313161 1.522287 H -0.036760 -0.239096 0.386297 Water-30water-NPT-pos-1_08982 FINAL SINGLE POINT ENERGY -76.370380460966 Magnitude (Debye) : 2.12110 O -0.844847 -0.412812 0.864622 H -0.636129 0.304190 1.525507 H -0.011995 -0.235905 0.389436 Water-30water-NPT-pos-1_08983 FINAL SINGLE POINT ENERGY -76.370861524598 Magnitude (Debye) : 2.11262 O -0.845437 -0.407700 0.866204 H -0.642911 0.287183 1.528146 H 0.009847 -0.238541 0.389331 Water-30water-NPT-pos-1_08984 FINAL SINGLE POINT ENERGY -76.371504401132 Magnitude (Debye) : 2.08831 O -0.845184 -0.402085 0.867315 H -0.655577 0.266438 1.533579 H 0.022599 -0.247600 0.389785 Water-30water-NPT-pos-1_08985 FINAL SINGLE POINT ENERGY -76.372761761314 Magnitude (Debye) : 2.05086 O -0.844040 -0.396320 0.867552 H -0.672046 0.247216 1.546077 H 0.023486 -0.262602 0.392866 Water-30water-NPT-pos-1_08986 FINAL SINGLE POINT ENERGY -76.374618818333 Magnitude (Debye) : 2.00476 O -0.842195 -0.390714 0.866727 H -0.690366 0.233184 1.568504 H 0.013616 -0.282185 0.398707 Water-30water-NPT-pos-1_08987 FINAL SINGLE POINT ENERGY -76.375830343434 Magnitude (Debye) : 1.95546 O -0.840040 -0.385369 0.865042 H -0.709347 0.224133 1.599678 H -0.001967 -0.304428 0.405516 Water-30water-NPT-pos-1_08988 FINAL SINGLE POINT ENERGY -76.375303202066 Magnitude (Debye) : 1.90834 O -0.838124 -0.380188 0.863061 H -0.728338 0.216474 1.634237 H -0.015181 -0.327306 0.410038 Water-30water-NPT-pos-1_08989 FINAL SINGLE POINT ENERGY -76.374041583984 Magnitude (Debye) : 1.86691 O -0.836987 -0.375003 0.861426 H -0.746606 0.205974 1.665375 H -0.018175 -0.349256 0.409277 Water-30water-NPT-pos-1_08990 FINAL SINGLE POINT ENERGY -76.373447159020 Magnitude (Debye) : 1.83228 O -0.836853 -0.369699 0.860497 H -0.763083 0.189952 1.687714 H -0.008433 -0.369414 0.403182 Water-30water-NPT-pos-1_08991 FINAL SINGLE POINT ENERGY -76.373298447924 Magnitude (Debye) : 1.80487 O -0.837501 -0.364281 0.860201 H -0.776523 0.167983 1.698805 H 0.009352 -0.387197 0.395550 Water-30water-NPT-pos-1_08992 FINAL SINGLE POINT ENERGY -76.373057450889 Magnitude (Debye) : 1.78571 O -0.838493 -0.358891 0.860142 H -0.785751 0.141797 1.699663 H 0.027072 -0.401891 0.391723 Water-30water-NPT-pos-1_08993 FINAL SINGLE POINT ENERGY -76.372864906287 Magnitude (Debye) : 1.77581 O -0.839454 -0.353784 0.859778 H -0.789853 0.114852 1.694786 H 0.037939 -0.412790 0.395783 Water-30water-NPT-pos-1_08994 FINAL SINGLE POINT ENERGY -76.373220260181 Magnitude (Debye) : 1.77582 O -0.840213 -0.349238 0.858574 H -0.788294 0.091409 1.691161 H 0.038791 -0.419539 0.409237 Water-30water-NPT-pos-1_08995 FINAL SINGLE POINT ENERGY -76.374365804591 Magnitude (Debye) : 1.78687 O -0.840840 -0.345437 0.856205 H -0.781031 0.074752 1.695222 H 0.030757 -0.422369 0.430806 Water-30water-NPT-pos-1_08996 FINAL SINGLE POINT ENERGY -76.375371450836 Magnitude (Debye) : 1.81063 O -0.841645 -0.342340 0.852811 H -0.768681 0.065272 1.708642 H 0.019323 -0.422168 0.456738 Water-30water-NPT-pos-1_08997 FINAL SINGLE POINT ENERGY -76.375226443610 Magnitude (Debye) : 1.84674 O -0.843091 -0.339698 0.849002 H -0.752631 0.060413 1.727117 H 0.013092 -0.420307 0.481858 Water-30water-NPT-pos-1_08998 FINAL SINGLE POINT ENERGY -76.374719964070 Magnitude (Debye) : 1.89086 O -0.845538 -0.337200 0.845504 H -0.734869 0.056643 1.743638 H 0.019507 -0.418099 0.501880 Water-30water-NPT-pos-1_08999 FINAL SINGLE POINT ENERGY -76.374638870947 Magnitude (Debye) : 1.93645 O -0.848893 -0.334642 0.842762 H -0.717567 0.051310 1.752397 H 0.039018 -0.416114 0.515774 Water-30water-NPT-pos-1_09000 FINAL SINGLE POINT ENERGY -76.374419642898 Magnitude (Debye) : 1.97708 O -0.852583 -0.331967 0.840829 H -0.702670 0.043333 1.750709 H 0.064238 -0.414087 0.525500 Water-30water-NPT-pos-1_09001 FINAL SINGLE POINT ENERGY -76.373878746042 Magnitude (Debye) : 2.00771 O -0.855901 -0.329235 0.839491 H -0.691603 0.033188 1.739464 H 0.085258 -0.411482 0.533579 Water-30water-NPT-pos-1_09002 FINAL SINGLE POINT ENERGY -76.373457151672 Magnitude (Debye) : 2.02529 O -0.858342 -0.326577 0.838386 H -0.685073 0.022665 1.722979 H 0.094631 -0.407989 0.541391 Water-30water-NPT-pos-1_09003 FINAL SINGLE POINT ENERGY -76.373514512900 Magnitude (Debye) : 2.02923 O -0.859720 -0.324147 0.837092 H -0.683043 0.014386 1.708079 H 0.089342 -0.403716 0.548801 Water-30water-NPT-pos-1_09004 FINAL SINGLE POINT ENERGY -76.374098827488 Magnitude (Debye) : 2.02136 O -0.860179 -0.322064 0.835271 H -0.685105 0.010818 1.701633 H 0.071236 -0.399188 0.554325 Water-30water-NPT-pos-1_09005 FINAL SINGLE POINT ENERGY -76.374622568295 Magnitude (Debye) : 2.00532 O -0.860147 -0.320330 0.832892 H -0.691160 0.012871 1.706748 H 0.046975 -0.395247 0.555410 Water-30water-NPT-pos-1_09006 FINAL SINGLE POINT ENERGY -76.374512208475 Magnitude (Debye) : 1.98489 O -0.860232 -0.318798 0.830338 H -0.701701 0.019194 1.720644 H 0.026661 -0.392820 0.548987 Water-30water-NPT-pos-1_09007 FINAL SINGLE POINT ENERGY -76.374462360658 Magnitude (Debye) : 1.96181 O -0.860966 -0.317263 0.828183 H -0.717204 0.027035 1.736615 H 0.019126 -0.392436 0.532909 Water-30water-NPT-pos-1_09008 FINAL SINGLE POINT ENERGY -76.374818661138 Magnitude (Debye) : 1.93502 O -0.862434 -0.315584 0.826821 H -0.737364 0.033747 1.747870 H 0.025417 -0.393673 0.507964 Water-30water-NPT-pos-1_09009 FINAL SINGLE POINT ENERGY -76.374658882767 Magnitude (Debye) : 1.90265 O -0.864236 -0.313748 0.826267 H -0.760918 0.037756 1.750135 H 0.037995 -0.395133 0.478298 Water-30water-NPT-pos-1_09010 FINAL SINGLE POINT ENERGY -76.373885480689 Magnitude (Debye) : 1.86438 O -0.865846 -0.311848 0.826230 H -0.785962 0.038875 1.742619 H 0.046831 -0.395080 0.449394 Water-30water-NPT-pos-1_09011 FINAL SINGLE POINT ENERGY -76.373259516076 Magnitude (Debye) : 1.82189 O -0.866928 -0.310041 0.826246 H -0.810426 0.038273 1.728059 H 0.044794 -0.392085 0.425840 Water-30water-NPT-pos-1_09012 FINAL SINGLE POINT ENERGY -76.373199703704 Magnitude (Debye) : 1.77832 O -0.867429 -0.308513 0.825809 H -0.832503 0.038180 1.712025 H 0.029488 -0.385336 0.410168 Water-30water-NPT-pos-1_09013 FINAL SINGLE POINT ENERGY -76.373423550005 Magnitude (Debye) : 1.73842 O -0.867573 -0.307426 0.824523 H -0.850970 0.041108 1.700872 H 0.003491 -0.374699 0.402349 Water-30water-NPT-pos-1_09014 FINAL SINGLE POINT ENERGY -76.373144898309 Magnitude (Debye) : 1.70911 O -0.867851 -0.306842 0.822331 H -0.865247 0.048546 1.698353 H -0.025727 -0.360620 0.399524 Water-30water-NPT-pos-1_09015 FINAL SINGLE POINT ENERGY -76.372163729873 Magnitude (Debye) : 1.69693 O -0.868957 -0.306684 0.819642 H -0.875126 0.059973 1.703199 H -0.047201 -0.343766 0.396554 Water-30water-NPT-pos-1_09016 FINAL SINGLE POINT ENERGY -76.371874654408 Magnitude (Debye) : 1.70361 O -0.871477 -0.306806 0.817077 H -0.880436 0.073268 1.710280 H -0.051728 -0.324419 0.388785 Water-30water-NPT-pos-1_09017 FINAL SINGLE POINT ENERGY -76.372529398697 Magnitude (Debye) : 1.72588 O -0.875428 -0.307082 0.815007 H -0.880968 0.086073 1.713978 H -0.039147 -0.302234 0.376103 Water-30water-NPT-pos-1_09018 FINAL SINGLE POINT ENERGY -76.372740774618 Magnitude (Debye) : 1.75890 O -0.880233 -0.307437 0.813367 H -0.876649 0.096842 1.710691 H -0.018543 -0.276916 0.363193 Water-30water-NPT-pos-1_09019 FINAL SINGLE POINT ENERGY -76.372503116445 Magnitude (Debye) : 1.79805 O -0.885157 -0.307823 0.811853 H -0.867755 0.105232 1.699699 H -0.001086 -0.248891 0.355632 Water-30water-NPT-pos-1_09020 FINAL SINGLE POINT ENERGY -76.372846333133 Magnitude (Debye) : 1.83925 O -0.889647 -0.308227 0.810122 H -0.854966 0.112054 1.683072 H 0.005375 -0.219277 0.356857 Water-30water-NPT-pos-1_09021 FINAL SINGLE POINT ENERGY -76.374130199147 Magnitude (Debye) : 1.87958 O -0.893436 -0.308668 0.807888 H -0.839293 0.118956 1.664917 H -0.002252 -0.189469 0.367380 Water-30water-NPT-pos-1_09022 FINAL SINGLE POINT ENERGY -76.375566434725 Magnitude (Debye) : 1.91798 O -0.896545 -0.309186 0.805011 H -0.821966 0.127690 1.649850 H -0.022274 -0.160654 0.384880 Water-30water-NPT-pos-1_09023 FINAL SINGLE POINT ENERGY -76.375795322858 Magnitude (Debye) : 1.95511 O -0.899283 -0.309808 0.801621 H -0.804433 0.139059 1.640880 H -0.048334 -0.133262 0.404518 Water-30water-NPT-pos-1_09024 FINAL SINGLE POINT ENERGY -76.374513766236 Magnitude (Debye) : 1.99196 O -0.902165 -0.310520 0.798137 H -0.788405 0.152167 1.638017 H -0.070580 -0.106593 0.419873 Water-30water-NPT-pos-1_09025 FINAL SINGLE POINT ENERGY -76.373275552178 Magnitude (Debye) : 2.02784 O -0.905645 -0.311259 0.795088 H -0.775711 0.164723 1.638771 H -0.080105 -0.079351 0.425395 Water-30water-NPT-pos-1_09026 FINAL SINGLE POINT ENERGY -76.372882061979 Magnitude (Debye) : 2.05915 O -0.909719 -0.311869 0.792798 H -0.767909 0.174137 1.639881 H -0.075489 -0.051425 0.419558 Water-30water-NPT-pos-1_09027 FINAL SINGLE POINT ENERGY -76.372324253817 Magnitude (Debye) : 2.08056 O -0.913882 -0.312098 0.791254 H -0.765922 0.178545 1.638859 H -0.063831 -0.024930 0.405327 Water-30water-NPT-pos-1_09028 FINAL SINGLE POINT ENERGY -76.371443630259 Magnitude (Debye) : 2.08772 O -0.917503 -0.311713 0.790222 H -0.769904 0.177348 1.634809 H -0.054837 -0.002974 0.387499 Water-30water-NPT-pos-1_09029 FINAL SINGLE POINT ENERGY -76.371198912224 Magnitude (Debye) : 2.07885 O -0.920149 -0.310610 0.789386 H -0.779299 0.171322 1.628686 H -0.055662 0.012014 0.370291 Water-30water-NPT-pos-1_09030 FINAL SINGLE POINT ENERGY -76.372200504687 Magnitude (Debye) : 2.05477 O -0.921678 -0.308854 0.788423 H -0.793024 0.162394 1.623072 H -0.069359 0.019042 0.356341 Water-30water-NPT-pos-1_09031 FINAL SINGLE POINT ENERGY -76.374058845913 Magnitude (Debye) : 2.01855 O -0.922218 -0.306642 0.787084 H -0.809750 0.153014 1.621278 H -0.094886 0.018745 0.346379 Water-30water-NPT-pos-1_09032 FINAL SINGLE POINT ENERGY -76.375552204185 Magnitude (Debye) : 1.97544 O -0.922153 -0.304250 0.785313 H -0.828228 0.145157 1.625687 H -0.127188 0.013454 0.338973 Water-30water-NPT-pos-1_09033 FINAL SINGLE POINT ENERGY -76.375666534436 Magnitude (Debye) : 1.93229 O -0.922080 -0.301966 0.783359 H -0.847455 0.139456 1.636121 H -0.157658 0.007071 0.330525 Water-30water-NPT-pos-1_09034 FINAL SINGLE POINT ENERGY -76.375123384017 Magnitude (Debye) : 1.89538 O -0.922647 -0.300022 0.781703 H -0.866532 0.135188 1.649595 H -0.176843 0.004014 0.316632 Water-30water-NPT-pos-1_09035 FINAL SINGLE POINT ENERGY -76.375093065838 Magnitude (Debye) : 1.86772 O -0.924202 -0.298498 0.780739 H -0.884408 0.131134 1.661777 H -0.180182 0.006835 0.295642 Water-30water-NPT-pos-1_09036 FINAL SINGLE POINT ENERGY -76.374863841600 Magnitude (Debye) : 1.84916 O -0.926562 -0.297282 0.780480 H -0.899842 0.126512 1.668953 H -0.171575 0.014635 0.271344 Water-30water-NPT-pos-1_09037 FINAL SINGLE POINT ENERGY -76.373816031050 Magnitude (Debye) : 1.83866 O -0.929236 -0.296183 0.780605 H -0.911615 0.121406 1.669321 H -0.159658 0.024434 0.250825 Water-30water-NPT-pos-1_09038 FINAL SINGLE POINT ENERGY -76.372914740434 Magnitude (Debye) : 1.83549 O -0.931772 -0.295079 0.780692 H -0.918818 0.116772 1.663433 H -0.152107 0.033434 0.240406 Water-30water-NPT-pos-1_09039 FINAL SINGLE POINT ENERGY -76.373208431091 Magnitude (Debye) : 1.83934 O -0.933908 -0.293962 0.780367 H -0.921040 0.114182 1.653941 H -0.153106 0.040052 0.243470 Water-30water-NPT-pos-1_09040 FINAL SINGLE POINT ENERGY -76.374620561320 Magnitude (Debye) : 1.85063 O -0.935597 -0.292921 0.779401 H -0.918410 0.115343 1.644635 H -0.162981 0.044100 0.259968 Water-30water-NPT-pos-1_09041 FINAL SINGLE POINT ENERGY -76.375908824935 Magnitude (Debye) : 1.87083 O -0.937013 -0.292103 0.777804 H -0.911554 0.121358 1.638780 H -0.178163 0.046868 0.286455 Water-30water-NPT-pos-1_09042 FINAL SINGLE POINT ENERGY -76.375855928996 Magnitude (Debye) : 1.90170 O -0.938549 -0.291661 0.775903 H -0.901520 0.132007 1.637483 H -0.191401 0.051146 0.316635 Water-30water-NPT-pos-1_09043 FINAL SINGLE POINT ENERGY -76.374990114233 Magnitude (Debye) : 1.94320 O -0.940676 -0.291703 0.774238 H -0.889688 0.145631 1.639306 H -0.193999 0.060395 0.343423 Water-30water-NPT-pos-1_09044 FINAL SINGLE POINT ENERGY -76.374523052352 Magnitude (Debye) : 1.99183 O -0.943594 -0.292167 0.773239 H -0.877602 0.159768 1.641393 H -0.181410 0.076270 0.362805 Water-30water-NPT-pos-1_09045 FINAL SINGLE POINT ENERGY -76.373729888780 Magnitude (Debye) : 2.04096 O -0.946963 -0.292752 0.772998 H -0.866765 0.172056 1.641063 H -0.157475 0.096502 0.375969 Water-30water-NPT-pos-1_09046 FINAL SINGLE POINT ENERGY -76.371848288089 Magnitude (Debye) : 2.08327 O -0.950117 -0.293038 0.773348 H -0.858479 0.180856 1.636891 H -0.131332 0.116225 0.386862 Water-30water-NPT-pos-1_09047 FINAL SINGLE POINT ENERGY -76.369831616972 Magnitude (Debye) : 2.11325 O -0.952434 -0.292689 0.774050 H -0.853763 0.185558 1.629163 H -0.111540 0.130848 0.398817 Water-30water-NPT-pos-1_09048 FINAL SINGLE POINT ENERGY -76.368957383771 Magnitude (Debye) : 2.12814 O -0.953535 -0.291548 0.774873 H -0.853307 0.186619 1.619871 H -0.103225 0.137534 0.413252 Water-30water-NPT-pos-1_09049 FINAL SINGLE POINT ENERGY -76.369552670893 Magnitude (Debye) : 2.12763 O -0.953303 -0.289640 0.775622 H -0.857498 0.185351 1.612261 H -0.107616 0.135459 0.429711 Water-30water-NPT-pos-1_09050 FINAL SINGLE POINT ENERGY -76.370864817919 Magnitude (Debye) : 2.11357 O -0.951887 -0.287144 0.776186 H -0.866498 0.183362 1.609786 H -0.122075 0.125787 0.446132 Water-30water-NPT-pos-1_09051 FINAL SINGLE POINT ENERGY -76.371764113445 Magnitude (Debye) : 2.08989 O -0.949705 -0.284333 0.776628 H -0.880333 0.181725 1.614539 H -0.140006 0.111700 0.459137 Water-30water-NPT-pos-1_09052 FINAL SINGLE POINT ENERGY -76.372093950330 Magnitude (Debye) : 2.06180 O -0.947384 -0.281510 0.777219 H -0.898821 0.180356 1.625964 H -0.151833 0.097921 0.464707 Water-30water-NPT-pos-1_09053 FINAL SINGLE POINT ENERGY -76.373050250040 Magnitude (Debye) : 2.03324 O -0.945500 -0.278879 0.778323 H -0.921306 0.178169 1.640885 H -0.149271 0.088661 0.460020 Water-30water-NPT-pos-1_09054 FINAL SINGLE POINT ENERGY -76.374509544451 Magnitude (Debye) : 2.00461 O -0.944184 -0.276413 0.780147 H -0.946435 0.173887 1.654938 H -0.131676 0.084715 0.445910 Water-30water-NPT-pos-1_09055 FINAL SINGLE POINT ENERGY -76.374849994835 Magnitude (Debye) : 1.97389 O -0.943060 -0.273895 0.782614 H -0.972265 0.166870 1.664384 H -0.106861 0.083327 0.427091 Water-30water-NPT-pos-1_09056 FINAL SINGLE POINT ENERGY -76.374001865948 Magnitude (Debye) : 1.93975 O -0.941604 -0.271120 0.785451 H -0.996662 0.157470 1.667347 H -0.085054 0.081000 0.409518 Water-30water-NPT-pos-1_09057 FINAL SINGLE POINT ENERGY -76.373345293337 Magnitude (Debye) : 1.90287 O -0.939445 -0.268026 0.788316 H -1.017761 0.147003 1.664315 H -0.073734 0.075543 0.397912 Water-30water-NPT-pos-1_09058 FINAL SINGLE POINT ENERGY -76.373768236997 Magnitude (Debye) : 1.86550 O -0.936451 -0.264704 0.790870 H -1.034296 0.137488 1.657972 H -0.075988 0.066468 0.394746 Water-30water-NPT-pos-1_09059 FINAL SINGLE POINT ENERGY -76.374852579171 Magnitude (Debye) : 1.83138 O -0.932741 -0.261361 0.792856 H -1.045718 0.131127 1.652269 H -0.090316 0.054848 0.399962 Water-30water-NPT-pos-1_09060 FINAL SINGLE POINT ENERGY -76.375287275791 Magnitude (Debye) : 1.80596 O -0.928707 -0.258265 0.794220 H -1.052014 0.129548 1.650688 H -0.110455 0.043252 0.410828 Water-30water-NPT-pos-1_09061 FINAL SINGLE POINT ENERGY -76.374569616211 Magnitude (Debye) : 1.79529 O -0.925011 -0.255686 0.795210 H -1.053285 0.133109 1.654414 H -0.125952 0.035502 0.422292 Water-30water-NPT-pos-1_09062 FINAL SINGLE POINT ENERGY -76.374285401894 Magnitude (Debye) : 1.80262 O -0.922337 -0.253796 0.796265 H -1.049406 0.140816 1.661797 H -0.126261 0.035249 0.429093 Water-30water-NPT-pos-1_09063 FINAL SINGLE POINT ENERGY -76.375175184010 Magnitude (Debye) : 1.82605 O -0.920886 -0.252539 0.797696 H -1.040041 0.150962 1.669561 H -0.108627 0.043273 0.429629 Water-30water-NPT-pos-1_09064 FINAL SINGLE POINT ENERGY -76.375389204762 Magnitude (Debye) : 1.86002 O -0.920185 -0.251623 0.799494 H -1.024936 0.161911 1.674581 H -0.080855 0.056540 0.427142 Water-30water-NPT-pos-1_09065 FINAL SINGLE POINT ENERGY -76.374366806322 Magnitude (Debye) : 1.89797 O -0.919488 -0.250688 0.801473 H -1.004257 0.172531 1.675067 H -0.054672 0.070510 0.426386 Water-30water-NPT-pos-1_09066 FINAL SINGLE POINT ENERGY -76.373496308141 Magnitude (Debye) : 1.93433 O -0.918186 -0.249467 0.803435 H -0.978736 0.182328 1.670982 H -0.039106 0.081457 0.430532 Water-30water-NPT-pos-1_09067 FINAL SINGLE POINT ENERGY -76.373792509268 Magnitude (Debye) : 1.96534 O -0.915944 -0.247833 0.805231 H -0.949594 0.191402 1.663905 H -0.038372 0.087250 0.440286 Water-30water-NPT-pos-1_09068 FINAL SINGLE POINT ENERGY -76.374770869755 Magnitude (Debye) : 1.98925 O -0.912727 -0.245796 0.806791 H -0.918342 0.200245 1.656446 H -0.051730 0.087469 0.453962 Water-30water-NPT-pos-1_09069 FINAL SINGLE POINT ENERGY -76.374911521958 Magnitude (Debye) : 2.00654 O -0.908812 -0.243482 0.808186 H -0.886553 0.209329 1.651248 H -0.073438 0.083541 0.467625 Water-30water-NPT-pos-1_09070 FINAL SINGLE POINT ENERGY -76.373539215507 Magnitude (Debye) : 2.01973 O -0.904771 -0.241103 0.809674 H -0.855684 0.218627 1.649882 H -0.093277 0.078690 0.475489 Water-30water-NPT-pos-1_09071 FINAL SINGLE POINT ENERGY -76.372499253935 Magnitude (Debye) : 2.03170 O -0.901242 -0.238859 0.811634 H -0.826896 0.227402 1.652193 H -0.100273 0.076652 0.471640 Water-30water-NPT-pos-1_09072 FINAL SINGLE POINT ENERGY -76.373182142372 Magnitude (Debye) : 2.04271 O -0.898442 -0.236774 0.814327 H -0.800913 0.234472 1.656565 H -0.090503 0.078734 0.453475 Water-30water-NPT-pos-1_09073 FINAL SINGLE POINT ENERGY -76.373796304625 Magnitude (Debye) : 2.04927 O -0.895930 -0.234628 0.817707 H -0.777939 0.238742 1.660842 H -0.070967 0.082350 0.423756 Water-30water-NPT-pos-1_09074 FINAL SINGLE POINT ENERGY -76.373196053411 Magnitude (Debye) : 2.04670 O -0.892989 -0.232138 0.821503 H -0.757701 0.239675 1.663364 H -0.053561 0.083344 0.388412 Water-30water-NPT-pos-1_09075 FINAL SINGLE POINT ENERGY -76.372544262883 Magnitude (Debye) : 2.03191 O -0.889068 -0.229143 0.825373 H -0.739536 0.237523 1.663629 H -0.047899 0.078668 0.353213 Water-30water-NPT-pos-1_09076 FINAL SINGLE POINT ENERGY -76.373113231987 Magnitude (Debye) : 2.00411 O -0.883942 -0.225644 0.829010 H -0.722479 0.233296 1.662427 H -0.058725 0.067213 0.322060 Water-30water-NPT-pos-1_09077 FINAL SINGLE POINT ENERGY -76.374759027550 Magnitude (Debye) : 1.96467 O -0.877703 -0.221783 0.832204 H -0.705366 0.228467 1.661425 H -0.085782 0.049694 0.296346 Water-30water-NPT-pos-1_09078 FINAL SINGLE POINT ENERGY -76.376033220920 Magnitude (Debye) : 1.91740 O -0.870743 -0.217798 0.834938 H -0.686990 0.224472 1.662279 H -0.124027 0.028432 0.274468 Water-30water-NPT-pos-1_09079 FINAL SINGLE POINT ENERGY -76.375724511285 Magnitude (Debye) : 1.86876 O -0.863696 -0.213968 0.837476 H -0.666307 0.222185 1.665584 H -0.164356 0.006953 0.251480 Water-30water-NPT-pos-1_09080 FINAL SINGLE POINT ENERGY -76.374842852112 Magnitude (Debye) : 1.82618 O -0.857240 -0.210530 0.840308 H -0.642559 0.221707 1.670331 H -0.196757 -0.011140 0.220600 Water-30water-NPT-pos-1_09081 FINAL SINGLE POINT ENERGY -76.374742974050 Magnitude (Debye) : 1.79494 O -0.851695 -0.207571 0.843792 H -0.615259 0.222622 1.674274 H -0.216572 -0.024080 0.178420 Water-30water-NPT-pos-1_09082 FINAL SINGLE POINT ENERGY -76.374276624464 Magnitude (Debye) : 1.77673 O -0.846836 -0.205015 0.847795 H -0.584099 0.224450 1.674904 H -0.227665 -0.032667 0.129503 Water-30water-NPT-pos-1_09083 FINAL SINGLE POINT ENERGY -76.372669226729 Magnitude (Debye) : 1.77035 O -0.842186 -0.202736 0.851823 H -0.548924 0.226930 1.670324 H -0.237747 -0.038767 0.083515 Water-30water-NPT-pos-1_09084 FINAL SINGLE POINT ENERGY -76.371286275763 Magnitude (Debye) : 1.77307 O -0.837369 -0.200646 0.855377 H -0.509744 0.230065 1.659633 H -0.252807 -0.043801 0.049199 Water-30water-NPT-pos-1_09085 FINAL SINGLE POINT ENERGY -76.371569828552 Magnitude (Debye) : 1.78213 O -0.832214 -0.198721 0.858142 H -0.466718 0.234015 1.642880 H -0.275343 -0.048384 0.031346 Water-30water-NPT-pos-1_09086 FINAL SINGLE POINT ENERGY -76.373397970945 Magnitude (Debye) : 1.79585 O -0.826741 -0.196973 0.860057 H -0.420198 0.238924 1.620744 H -0.304616 -0.052451 0.030088 Water-30water-NPT-pos-1_09087 FINAL SINGLE POINT ENERGY -76.375108634803 Magnitude (Debye) : 1.81429 O -0.821122 -0.195440 0.861362 H -0.370835 0.244722 1.594136 H -0.337120 -0.055350 0.040568 Water-30water-NPT-pos-1_09088 FINAL SINGLE POINT ENERGY -76.375225063440 Magnitude (Debye) : 1.83904 O -0.815650 -0.194176 0.862622 H -0.319674 0.251001 1.563894 H -0.367179 -0.055859 0.052945 Water-30water-NPT-pos-1_09089 FINAL SINGLE POINT ENERGY -76.374734889929 Magnitude (Debye) : 1.87212 O -0.810614 -0.193233 0.864566 H -0.268158 0.257056 1.530697 H -0.388848 -0.052530 0.055051 Water-30water-NPT-pos-1_09090 FINAL SINGLE POINT ENERGY -76.375289628643 Magnitude (Debye) : 1.91385 O -0.806069 -0.192598 0.867607 H -0.217915 0.262080 1.495136 H -0.399817 -0.044776 0.039909 Water-30water-NPT-pos-1_09091 FINAL SINGLE POINT ENERGY -76.375582816406 Magnitude (Debye) : 1.96069 O -0.801701 -0.192148 0.871449 H -0.170525 0.265367 1.457847 H -0.403594 -0.033846 0.011717 Water-30water-NPT-pos-1_09092 FINAL SINGLE POINT ENERGY -76.374267449246 Magnitude (Debye) : 2.00597 O -0.797031 -0.191695 0.875348 H -0.127263 0.266409 1.419637 H -0.406487 -0.022188 -0.018431 Water-30water-NPT-pos-1_09093 FINAL SINGLE POINT ENERGY -76.372427197620 Magnitude (Debye) : 2.04287 O -0.791670 -0.191070 0.878598 H -0.088993 0.264972 1.381629 H -0.413715 -0.012129 -0.040413 Water-30water-NPT-pos-1_09094 FINAL SINGLE POINT ENERGY -76.371650550208 Magnitude (Debye) : 2.06659 O -0.785414 -0.190172 0.880748 H -0.056112 0.261144 1.345339 H -0.428074 -0.005176 -0.048641 Water-30water-NPT-pos-1_09095 FINAL SINGLE POINT ENERGY -76.372248735717 Magnitude (Debye) : 2.07486 O -0.778241 -0.188981 0.881644 H -0.028435 0.255344 1.312585 H -0.450081 -0.001846 -0.042511 Water-30water-NPT-pos-1_09096 FINAL SINGLE POINT ENERGY -76.373149220459 Magnitude (Debye) : 2.06806 O -0.770292 -0.187560 0.881441 H -0.005205 0.248248 1.285249 H -0.478328 -0.001568 -0.026398 Water-30water-NPT-pos-1_09097 FINAL SINGLE POINT ENERGY -76.373107369873 Magnitude (Debye) : 2.04969 O -0.761830 -0.186050 0.880631 H 0.014668 0.240628 1.264909 H -0.509884 -0.002594 -0.009565 Water-30water-NPT-pos-1_09098 FINAL SINGLE POINT ENERGY -76.372857058296 Magnitude (Debye) : 2.02563 O -0.753146 -0.184639 0.879929 H 0.032216 0.233107 1.252409 H -0.541328 -0.002343 -0.003966 Water-30water-NPT-pos-1_09099 FINAL SINGLE POINT ENERGY -76.374040329595 Magnitude (Debye) : 2.00103 O -0.744417 -0.183464 0.879846 H 0.048055 0.226009 1.247546 H -0.570687 0.001243 -0.017265 Water-30water-NPT-pos-1_09100 FINAL SINGLE POINT ENERGY -76.375493589205 Magnitude (Debye) : 1.97701 O -0.735633 -0.182522 0.880233 H 0.062261 0.219362 1.249071 H -0.598314 0.008212 -0.045688 Water-30water-NPT-pos-1_09101 FINAL SINGLE POINT ENERGY -76.375326976560 Magnitude (Debye) : 1.95135 O -0.726716 -0.181698 0.880437 H 0.074491 0.213045 1.255049 H -0.625162 0.017013 -0.076824 Water-30water-NPT-pos-1_09102 FINAL SINGLE POINT ENERGY -76.374192261026 Magnitude (Debye) : 1.92169 O -0.717648 -0.180878 0.879814 H 0.084281 0.206941 1.263360 H -0.651130 0.026032 -0.098306 Water-30water-NPT-pos-1_09103 FINAL SINGLE POINT ENERGY -76.373757413909 Magnitude (Debye) : 1.88752 O -0.708486 -0.180008 0.878007 H 0.091370 0.201089 1.272142 H -0.675081 0.034450 -0.102746 Water-30water-NPT-pos-1_09104 FINAL SINGLE POINT ENERGY -76.374504115478 Magnitude (Debye) : 1.85059 O -0.699335 -0.179110 0.875006 H 0.095899 0.195759 1.280044 H -0.695526 0.042436 -0.088831 Water-30water-NPT-pos-1_09105 FINAL SINGLE POINT ENERGY -76.375202794672 Magnitude (Debye) : 1.81523 O -0.690315 -0.178293 0.871145 H 0.098449 0.191443 1.286323 H -0.711259 0.051280 -0.061473 Water-30water-NPT-pos-1_09106 FINAL SINGLE POINT ENERGY -76.374465684724 Magnitude (Debye) : 1.78799 O -0.681524 -0.177769 0.867103 H 0.099942 0.188777 1.290823 H -0.721840 0.063629 -0.031645 Water-30water-NPT-pos-1_09107 FINAL SINGLE POINT ENERGY -76.373411273916 Magnitude (Debye) : 1.77570 O -0.673017 -0.177818 0.863730 H 0.101458 0.188441 1.293821 H -0.727762 0.083177 -0.013370 Water-30water-NPT-pos-1_09108 FINAL SINGLE POINT ENERGY -76.374156232994 Magnitude (Debye) : 1.78221 O -0.664824 -0.178657 0.861506 H 0.104026 0.191034 1.295724 H -0.729830 0.112570 -0.014848 Water-30water-NPT-pos-1_09109 FINAL SINGLE POINT ENERGY -76.375255365151 Magnitude (Debye) : 1.80601 O -0.656993 -0.180239 0.860086 H 0.108286 0.196921 1.296740 H -0.728092 0.150578 -0.030923 Water-30water-NPT-pos-1_09110 FINAL SINGLE POINT ENERGY -76.374797085510 Magnitude (Debye) : 1.84116 O -0.649563 -0.182272 0.858643 H 0.114109 0.205994 1.296675 H -0.721892 0.192514 -0.048340 Water-30water-NPT-pos-1_09111 FINAL SINGLE POINT ENERGY -76.373673165037 Magnitude (Debye) : 1.88062 O -0.642494 -0.184386 0.856471 H 0.120477 0.217531 1.295004 H -0.710786 0.233051 -0.055502 Water-30water-NPT-pos-1_09112 FINAL SINGLE POINT ENERGY -76.373482382096 Magnitude (Debye) : 1.91917 O -0.635665 -0.186261 0.853218 H 0.125873 0.230322 1.291201 H -0.695059 0.268107 -0.046492 Water-30water-NPT-pos-1_09113 FINAL SINGLE POINT ENERGY -76.374461485850 Magnitude (Debye) : 1.95386 O -0.628913 -0.187698 0.848863 H 0.128943 0.242994 1.285163 H -0.675739 0.295600 -0.021194 Water-30water-NPT-pos-1_09114 FINAL SINGLE POINT ENERGY -76.375271743000 Magnitude (Debye) : 1.98364 O -0.622085 -0.188672 0.843670 H 0.129085 0.254360 1.277551 H -0.654465 0.315995 0.015232 Water-30water-NPT-pos-1_09115 FINAL SINGLE POINT ENERGY -76.374429202778 Magnitude (Debye) : 2.00936 O -0.615075 -0.189380 0.838153 H 0.126736 0.263637 1.269894 H -0.633206 0.332825 0.052993 Water-30water-NPT-pos-1_09116 FINAL SINGLE POINT ENERGY -76.372651457708 Magnitude (Debye) : 2.03323 O -0.607855 -0.190197 0.832930 H 0.123279 0.270513 1.264382 H -0.613834 0.351973 0.080174 Water-30water-NPT-pos-1_09117 FINAL SINGLE POINT ENERGY -76.372097971755 Magnitude (Debye) : 2.05646 O -0.600460 -0.191424 0.828370 H 0.120518 0.275007 1.263295 H -0.597675 0.377807 0.088995 Water-30water-NPT-pos-1_09118 FINAL SINGLE POINT ENERGY -76.372458103140 Magnitude (Debye) : 2.07645 O -0.592940 -0.192969 0.824277 H 0.119830 0.277157 1.268221 H -0.585418 0.408479 0.081342 Water-30water-NPT-pos-1_09119 FINAL SINGLE POINT ENERGY -76.372215040227 Magnitude (Debye) : 2.08751 O -0.585303 -0.194385 0.820099 H 0.121422 0.276653 1.279458 H -0.577283 0.436874 0.066052 Water-30water-NPT-pos-1_09120 FINAL SINGLE POINT ENERGY -76.371695882320 Magnitude (Debye) : 2.08438 O -0.577502 -0.195176 0.815347 H 0.124210 0.272753 1.295957 H -0.573070 0.455634 0.052142 Water-30water-NPT-pos-1_09121 FINAL SINGLE POINT ENERGY -76.372089248280 Magnitude (Debye) : 2.06426 O -0.569466 -0.195024 0.809799 H 0.126369 0.264578 1.315779 H -0.572223 0.460336 0.045243 Water-30water-NPT-pos-1_09122 FINAL SINGLE POINT ENERGY -76.373703057191 Magnitude (Debye) : 2.02705 O -0.561143 -0.193864 0.803492 H 0.126143 0.251593 1.336773 H -0.573969 0.450318 0.046907 Water-30water-NPT-pos-1_09123 FINAL SINGLE POINT ENERGY -76.375387838916 Magnitude (Debye) : 1.97534 O -0.552531 -0.191918 0.796701 H 0.122507 0.233978 1.357190 H -0.577490 0.428813 0.054556 Water-30water-NPT-pos-1_09124 FINAL SINGLE POINT ENERGY -76.375633469049 Magnitude (Debye) : 1.91459 O -0.543688 -0.189696 0.789909 H 0.115497 0.212782 1.376083 H -0.582110 0.402784 0.061505 Water-30water-NPT-pos-1_09125 FINAL SINGLE POINT ENERGY -76.374782087254 Magnitude (Debye) : 1.85232 O -0.534730 -0.187880 0.783706 H 0.106219 0.189839 1.393430 H -0.587431 0.381190 0.058626 Water-30water-NPT-pos-1_09126 FINAL SINGLE POINT ENERGY -76.374503839699 Magnitude (Debye) : 1.79561 O -0.525817 -0.187004 0.778446 H 0.096519 0.167478 1.409915 H -0.593084 0.370198 0.039935 Water-30water-NPT-pos-1_09127 FINAL SINGLE POINT ENERGY -76.374167535425 Magnitude (Debye) : 1.74866 O -0.517157 -0.187146 0.773902 H 0.088312 0.148065 1.426320 H -0.598019 0.368726 0.008592 Water-30water-NPT-pos-1_09128 FINAL SINGLE POINT ENERGY -76.372474893871 Magnitude (Debye) : 1.71229 O -0.508956 -0.188019 0.769444 H 0.082711 0.133395 1.442693 H -0.600385 0.370510 -0.025150 Water-30water-NPT-pos-1_09129 FINAL SINGLE POINT ENERGY -76.370327319854 Magnitude (Debye) : 1.68527 O -0.501333 -0.189289 0.764524 H 0.079460 0.124297 1.457769 H -0.598327 0.369453 -0.051083 Water-30water-NPT-pos-1_09130 FINAL SINGLE POINT ENERGY -76.369351959664 Magnitude (Debye) : 1.66655 O -0.494288 -0.190745 0.758915 H 0.077168 0.120697 1.469225 H -0.590693 0.362311 -0.063188 Water-30water-NPT-pos-1_09131 FINAL SINGLE POINT ENERGY -76.369974109713 Magnitude (Debye) : 1.65668 O -0.487736 -0.192351 0.752714 H 0.074132 0.122031 1.474680 H -0.577272 0.349066 -0.060525 Water-30water-NPT-pos-1_09132 FINAL SINGLE POINT ENERGY -76.371103381062 Magnitude (Debye) : 1.65759 O -0.481566 -0.194267 0.746271 H 0.069196 0.127691 1.472799 H -0.558743 0.332811 -0.047277 Water-30water-NPT-pos-1_09133 FINAL SINGLE POINT ENERGY -76.371548104492 Magnitude (Debye) : 1.67166 O -0.475689 -0.196846 0.740126 H 0.062251 0.137343 1.463995 H -0.536445 0.319420 -0.032335 Water-30water-NPT-pos-1_09134 FINAL SINGLE POINT ENERGY -76.372064517359 Magnitude (Debye) : 1.70097 O -0.470090 -0.200527 0.734820 H 0.054320 0.151103 1.450522 H -0.511792 0.315662 -0.026371 Water-30water-NPT-pos-1_09135 FINAL SINGLE POINT ENERGY -76.373768258988 Magnitude (Debye) : 1.74613 O -0.464839 -0.205552 0.730501 H 0.047133 0.169494 1.435785 H -0.485551 0.324716 -0.034872 Water-30water-NPT-pos-1_09136 FINAL SINGLE POINT ENERGY -76.375224195976 Magnitude (Debye) : 1.80368 O -0.460030 -0.211728 0.726713 H 0.042130 0.192936 1.422826 H -0.457934 0.342899 -0.053413 Water-30water-NPT-pos-1_09137 FINAL SINGLE POINT ENERGY -76.375119158627 Magnitude (Debye) : 1.86583 O -0.455651 -0.218536 0.722787 H 0.039324 0.220810 1.412709 H -0.429444 0.362388 -0.072152 Water-30water-NPT-pos-1_09138 FINAL SINGLE POINT ENERGY -76.374179126835 Magnitude (Debye) : 1.92392 O -0.451544 -0.225398 0.718293 H 0.036997 0.250885 1.404157 H -0.401245 0.375913 -0.082797 Water-30water-NPT-pos-1_09139 FINAL SINGLE POINT ENERGY -76.373690265335 Magnitude (Debye) : 1.97154 O -0.447476 -0.231842 0.713149 H 0.032570 0.279781 1.394807 H -0.374840 0.379035 -0.081520 Water-30water-NPT-pos-1_09140 FINAL SINGLE POINT ENERGY -76.374040400782 Magnitude (Debye) : 2.00496 O -0.443233 -0.237605 0.707526 H 0.023828 0.304119 1.382921 H -0.351567 0.370645 -0.069173 Water-30water-NPT-pos-1_09141 FINAL SINGLE POINT ENERGY -76.374381850198 Magnitude (Debye) : 2.02308 O -0.438703 -0.242703 0.701763 H 0.009737 0.321611 1.368454 H -0.332177 0.353072 -0.050983 Water-30water-NPT-pos-1_09142 FINAL SINGLE POINT ENERGY -76.373770526147 Magnitude (Debye) : 2.02784 O -0.433912 -0.247458 0.696309 H -0.009295 0.331735 1.353313 H -0.316517 0.331837 -0.035922 Water-30water-NPT-pos-1_09143 FINAL SINGLE POINT ENERGY -76.373053417609 Magnitude (Debye) : 2.02398 O -0.429010 -0.252391 0.691591 H -0.031644 0.335907 1.340944 H -0.303619 0.313809 -0.034125 Water-30water-NPT-pos-1_09144 FINAL SINGLE POINT ENERGY -76.373706769719 Magnitude (Debye) : 2.01629 O -0.424179 -0.257912 0.687718 H -0.055135 0.336944 1.335219 H -0.292597 0.302793 -0.051088 Water-30water-NPT-pos-1_09145 FINAL SINGLE POINT ENERGY -76.374823198918 Magnitude (Debye) : 2.00606 O -0.419506 -0.264038 0.684305 H -0.078047 0.337672 1.338674 H -0.283666 0.296329 -0.083116 Water-30water-NPT-pos-1_09146 FINAL SINGLE POINT ENERGY -76.374838416444 Magnitude (Debye) : 1.99075 O -0.414951 -0.270447 0.680751 H -0.099941 0.339243 1.350868 H -0.277860 0.288305 -0.120228 Water-30water-NPT-pos-1_09147 FINAL SINGLE POINT ENERGY -76.373970050916 Magnitude (Debye) : 1.96704 O -0.410404 -0.276731 0.676652 H -0.121607 0.340544 1.368230 H -0.276051 0.273560 -0.152458 Water-30water-NPT-pos-1_09148 FINAL SINGLE POINT ENERGY -76.373405913860 Magnitude (Debye) : 1.93342 O -0.405766 -0.282591 0.671920 H -0.144216 0.339233 1.385621 H -0.278447 0.249919 -0.173364 Water-30water-NPT-pos-1_09149 FINAL SINGLE POINT ENERGY -76.373813201915 Magnitude (Debye) : 1.89097 O -0.400999 -0.287939 0.666720 H -0.168507 0.333294 1.398370 H -0.284545 0.218254 -0.180925 Water-30water-NPT-pos-1_09150 FINAL SINGLE POINT ENERGY -76.374594714505 Magnitude (Debye) : 1.84324 O -0.396143 -0.292940 0.661388 H -0.194462 0.322108 1.403669 H -0.293231 0.182116 -0.177749 Water-30water-NPT-pos-1_09151 FINAL SINGLE POINT ENERGY -76.374543076986 Magnitude (Debye) : 1.79605 O -0.391303 -0.298007 0.656392 H -0.221362 0.306896 1.401213 H -0.302982 0.147206 -0.170961 Water-30water-NPT-pos-1_09152 FINAL SINGLE POINT ENERGY -76.373745734310 Magnitude (Debye) : 1.75721 O -0.386611 -0.303712 0.652200 H -0.248049 0.290673 1.393277 H -0.312308 0.119934 -0.170324 Water-30water-NPT-pos-1_09153 FINAL SINGLE POINT ENERGY -76.373509352063 Magnitude (Debye) : 1.73465 O -0.382168 -0.310566 0.648979 H -0.273321 0.277685 1.384015 H -0.320418 0.104460 -0.182608 Water-30water-NPT-pos-1_09154 FINAL SINGLE POINT ENERGY -76.373754800935 Magnitude (Debye) : 1.73272 O -0.377999 -0.318767 0.646344 H -0.296371 0.271981 1.377551 H -0.327495 0.100185 -0.205788 Water-30water-NPT-pos-1_09155 FINAL SINGLE POINT ENERGY -76.373498038517 Magnitude (Debye) : 1.74937 O -0.374063 -0.328143 0.643631 H -0.317047 0.275293 1.375302 H -0.334174 0.102919 -0.230696 Water-30water-NPT-pos-1_09156 FINAL SINGLE POINT ENERGY -76.372804734988 Magnitude (Debye) : 1.77836 O -0.370299 -0.338268 0.640390 H -0.335681 0.285816 1.374759 H -0.340938 0.107997 -0.247701 Water-30water-NPT-pos-1_09157 FINAL SINGLE POINT ENERGY -76.372545887050 Magnitude (Debye) : 1.81357 O -0.366662 -0.348641 0.636549 H -0.352636 0.299223 1.371200 H -0.347959 0.112090 -0.250961 Water-30water-NPT-pos-1_09158 FINAL SINGLE POINT ENERGY -76.373340714837 Magnitude (Debye) : 1.85061 O -0.363128 -0.358852 0.632297 H -0.368038 0.310833 1.360505 H -0.355167 0.113659 -0.239410 Water-30water-NPT-pos-1_09159 FINAL SINGLE POINT ENERGY -76.374750375091 Magnitude (Debye) : 1.88671 O -0.359689 -0.368694 0.627957 H -0.381792 0.317285 1.340970 H -0.362356 0.113092 -0.216617 Water-30water-NPT-pos-1_09160 FINAL SINGLE POINT ENERGY -76.375560812494 Magnitude (Debye) : 1.92082 O -0.356341 -0.378216 0.623916 H -0.393717 0.317404 1.313909 H -0.369301 0.112742 -0.190172 Water-30water-NPT-pos-1_09161 FINAL SINGLE POINT ENERGY -76.375277913964 Magnitude (Debye) : 1.95399 O -0.353071 -0.387706 0.620506 H -0.403704 0.312512 1.283511 H -0.375875 0.116210 -0.169636 Water-30water-NPT-pos-1_09162 FINAL SINGLE POINT ENERGY -76.374634680930 Magnitude (Debye) : 1.98832 O -0.349854 -0.397512 0.617782 H -0.411835 0.306087 1.255909 H -0.382027 0.125964 -0.162026 Water-30water-NPT-pos-1_09163 FINAL SINGLE POINT ENERGY -76.374054855444 Magnitude (Debye) : 2.02364 O -0.346673 -0.407771 0.615375 H -0.418348 0.302139 1.237072 H -0.387567 0.140557 -0.167465 Water-30water-NPT-pos-1_09164 FINAL SINGLE POINT ENERGY -76.373239458932 Magnitude (Debye) : 2.05570 O -0.343540 -0.418250 0.612720 H -0.423365 0.302402 1.230019 H -0.392049 0.154851 -0.180019 Water-30water-NPT-pos-1_09165 FINAL SINGLE POINT ENERGY -76.372149061177 Magnitude (Debye) : 2.07814 O -0.340501 -0.428423 0.609434 H -0.426622 0.304622 1.233479 H -0.394957 0.163049 -0.192393 Water-30water-NPT-pos-1_09166 FINAL SINGLE POINT ENERGY -76.371419910336 Magnitude (Debye) : 2.08570 O -0.337609 -0.437713 0.605446 H -0.427548 0.303887 1.243278 H -0.395938 0.161166 -0.199406 Water-30water-NPT-pos-1_09167 FINAL SINGLE POINT ENERGY -76.371784704005 Magnitude (Debye) : 2.07568 O -0.334897 -0.445725 0.600913 H -0.425591 0.295446 1.254845 H -0.394915 0.147933 -0.199132 Water-30water-NPT-pos-1_09168 FINAL SINGLE POINT ENERGY -76.373182166287 Magnitude (Debye) : 2.04821 O -0.332359 -0.452373 0.596120 H -0.420469 0.276683 1.264939 H -0.392098 0.124953 -0.193063 Water-30water-NPT-pos-1_09169 FINAL SINGLE POINT ENERGY -76.374611013651 Magnitude (Debye) : 2.00629 O -0.329946 -0.457917 0.591430 H -0.412257 0.247830 1.272395 H -0.387967 0.096562 -0.185980 Water-30water-NPT-pos-1_09170 FINAL SINGLE POINT ENERGY -76.375301398651 Magnitude (Debye) : 1.95580 O -0.327579 -0.462906 0.587203 H -0.401371 0.211943 1.278315 H -0.383173 0.068912 -0.184886 Water-30water-NPT-pos-1_09171 FINAL SINGLE POINT ENERGY -76.375617658635 Magnitude (Debye) : 1.90446 O -0.325176 -0.467979 0.583612 H -0.388452 0.174205 1.285711 H -0.378269 0.047479 -0.195666 Water-30water-NPT-pos-1_09172 FINAL SINGLE POINT ENERGY -76.375811756371 Magnitude (Debye) : 1.85890 O -0.322688 -0.473572 0.580439 H -0.374103 0.140214 1.298094 H -0.373403 0.033982 -0.218429 Water-30water-NPT-pos-1_09173 FINAL SINGLE POINT ENERGY -76.375292179139 Magnitude (Debye) : 1.82197 O -0.320117 -0.479733 0.577175 H -0.358623 0.113538 1.316914 H -0.368321 0.026045 -0.246572 Water-30water-NPT-pos-1_09174 FINAL SINGLE POINT ENERGY -76.373838289996 Magnitude (Debye) : 1.79305 O -0.317488 -0.486205 0.573414 H -0.341978 0.094187 1.339617 H -0.362703 0.019915 -0.271047 Water-30water-NPT-pos-1_09175 FINAL SINGLE POINT ENERGY -76.372233074515 Magnitude (Debye) : 1.77074 O -0.314821 -0.492630 0.569074 H -0.324052 0.079520 1.360525 H -0.356414 0.012870 -0.284863 Water-30water-NPT-pos-1_09176 FINAL SINGLE POINT ENERGY -76.371576606641 Magnitude (Debye) : 1.75466 O -0.312111 -0.498740 0.564339 H -0.304889 0.066417 1.373718 H -0.349543 0.004051 -0.285045 Water-30water-NPT-pos-1_09177 FINAL SINGLE POINT ENERGY -76.372156664321 Magnitude (Debye) : 1.74544 O -0.309329 -0.504464 0.559528 H -0.284720 0.052837 1.375426 H -0.342342 -0.005421 -0.272976 Water-30water-NPT-pos-1_09178 FINAL SINGLE POINT ENERGY -76.373174049606 Magnitude (Debye) : 1.74441 O -0.306436 -0.509954 0.555005 H -0.263826 0.038435 1.365166 H -0.335134 -0.012517 -0.254116 Water-30water-NPT-pos-1_09179 FINAL SINGLE POINT ENERGY -76.373860144957 Magnitude (Debye) : 1.75389 O -0.303407 -0.515562 0.551074 H -0.242344 0.024689 1.346016 H -0.328227 -0.012911 -0.236585 Water-30water-NPT-pos-1_09180 FINAL SINGLE POINT ENERGY -76.374444035500 Magnitude (Debye) : 1.77694 O -0.300247 -0.521699 0.547779 H -0.220069 0.014670 1.324074 H -0.321809 -0.002993 -0.227421 Water-30water-NPT-pos-1_09181 FINAL SINGLE POINT ENERGY -76.375225338177 Magnitude (Debye) : 1.81464 O -0.297000 -0.528581 0.544749 H -0.196425 0.011905 1.306341 H -0.315893 0.017226 -0.227914 Water-30water-NPT-pos-1_09182 FINAL SINGLE POINT ENERGY -76.375711199602 Magnitude (Debye) : 1.86304 O -0.293722 -0.536039 0.541404 H -0.170840 0.018005 1.296940 H -0.310418 0.043365 -0.233080 Water-30water-NPT-pos-1_09183 FINAL SINGLE POINT ENERGY -76.375293700134 Magnitude (Debye) : 1.91431 O -0.290422 -0.543542 0.537390 H -0.143398 0.030706 1.294506 H -0.305434 0.069143 -0.235957 Water-30water-NPT-pos-1_09184 FINAL SINGLE POINT ENERGY -76.374195298230 Magnitude (Debye) : 1.96045 O -0.287046 -0.550423 0.532733 H -0.115047 0.044668 1.293783 H -0.301181 0.089166 -0.231599 Water-30water-NPT-pos-1_09185 FINAL SINGLE POINT ENERGY -76.373423677070 Magnitude (Debye) : 1.99572 O -0.283506 -0.556135 0.527682 H -0.087149 0.054134 1.289421 H -0.298065 0.100344 -0.218525 Water-30water-NPT-pos-1_09186 FINAL SINGLE POINT ENERGY -76.373548032594 Magnitude (Debye) : 2.01685 O -0.279724 -0.560410 0.522564 H -0.060862 0.055009 1.278462 H -0.296578 0.102416 -0.198761 Water-30water-NPT-pos-1_09187 FINAL SINGLE POINT ENERGY -76.374046193798 Magnitude (Debye) : 2.02323 O -0.275658 -0.563327 0.517694 H -0.036680 0.045749 1.261100 H -0.297256 0.098111 -0.177406 Water-30water-NPT-pos-1_09188 FINAL SINGLE POINT ENERGY -76.374182671225 Magnitude (Debye) : 2.01723 O -0.271324 -0.565287 0.513318 H -0.014129 0.027598 1.240598 H -0.300667 0.092593 -0.161498 Water-30water-NPT-pos-1_09189 FINAL SINGLE POINT ENERGY -76.374169774070 Magnitude (Debye) : 2.00374 O -0.266804 -0.566858 0.509473 H 0.008373 0.004308 1.222644 H -0.307357 0.091223 -0.157314 Water-30water-NPT-pos-1_09190 FINAL SINGLE POINT ENERGY -76.374667062599 Magnitude (Debye) : 1.98767 O -0.262243 -0.568473 0.505877 H 0.033159 -0.019176 1.213544 H -0.317641 0.095987 -0.166596 Water-30water-NPT-pos-1_09191 FINAL SINGLE POINT ENERGY -76.375389716359 Magnitude (Debye) : 1.97055 O -0.257784 -0.570178 0.502047 H 0.062027 -0.039329 1.216881 H -0.331275 0.104019 -0.185150 Water-30water-NPT-pos-1_09192 FINAL SINGLE POINT ENERGY -76.375363298628 Magnitude (Debye) : 1.95009 O -0.253477 -0.571650 0.497660 H 0.094680 -0.056227 1.230673 H -0.347414 0.110088 -0.205615 Water-30water-NPT-pos-1_09193 FINAL SINGLE POINT ENERGY -76.374332670365 Magnitude (Debye) : 1.92305 O -0.249253 -0.572449 0.492733 H 0.128582 -0.072786 1.248300 H -0.364932 0.109927 -0.221267 Water-30water-NPT-pos-1_09194 FINAL SINGLE POINT ENERGY -76.373221804945 Magnitude (Debye) : 1.88803 O -0.244979 -0.572282 0.487517 H 0.160358 -0.092148 1.262212 H -0.382815 0.101850 -0.228090 Water-30water-NPT-pos-1_09195 FINAL SINGLE POINT ENERGY -76.372943343723 Magnitude (Debye) : 1.84594 O -0.240537 -0.571137 0.482340 H 0.187263 -0.115922 1.266902 H -0.400456 0.087072 -0.225380 Water-30water-NPT-pos-1_09196 FINAL SINGLE POINT ENERGY -76.373314178810 Magnitude (Debye) : 1.79965 O -0.235856 -0.569290 0.477532 H 0.208004 -0.143751 1.260116 H -0.417890 0.069525 -0.215681 Water-30water-NPT-pos-1_09197 FINAL SINGLE POINT ENERGY -76.373499128911 Magnitude (Debye) : 1.75396 O -0.230926 -0.567256 0.473345 H 0.223183 -0.173445 1.243191 H -0.435905 0.055110 -0.204023 Water-30water-NPT-pos-1_09198 FINAL SINGLE POINT ENERGY -76.373128995588 Magnitude (Debye) : 1.71592 O -0.225838 -0.565637 0.469816 H 0.235538 -0.201311 1.221018 H -0.455694 0.049685 -0.195700 Water-30water-NPT-pos-1_09199 FINAL SINGLE POINT ENERGY -76.372566132553 Magnitude (Debye) : 1.69331 O -0.220829 -0.564883 0.466613 H 0.249551 -0.222898 1.200961 H -0.477785 0.055959 -0.192763 Water-30water-NPT-pos-1_09200 FINAL SINGLE POINT ENERGY -76.372329173493 Magnitude (Debye) : 1.69026 O -0.216228 -0.565099 0.463145 H 0.269478 -0.234618 1.189464 H -0.501041 0.071906 -0.192306 Water-30water-NPT-pos-1_09201 FINAL SINGLE POINT ENERGY -76.372314865556 Magnitude (Debye) : 1.70479 O -0.212234 -0.566031 0.459005 H 0.296202 -0.235694 1.187443 H -0.523025 0.092594 -0.188712 Water-30water-NPT-pos-1_09202 FINAL SINGLE POINT ENERGY -76.371963772367 Magnitude (Debye) : 1.73169 O -0.208775 -0.567233 0.454229 H 0.326173 -0.228446 1.189504 H -0.541273 0.113104 -0.177109 Water-30water-NPT-pos-1_09203 FINAL SINGLE POINT ENERGY -76.371624949879 Magnitude (Debye) : 1.76589 O -0.205591 -0.568280 0.449155 H 0.353861 -0.216588 1.188119 H -0.554278 0.130225 -0.155197 Water-30water-NPT-pos-1_09204 FINAL SINGLE POINT ENERGY -76.372166727995 Magnitude (Debye) : 1.80330 O -0.202394 -0.568909 0.444174 H 0.374655 -0.203535 1.177688 H -0.561940 0.143017 -0.123537 Water-30water-NPT-pos-1_09205 FINAL SINGLE POINT ENERGY -76.373691998953 Magnitude (Debye) : 1.84090 O -0.198948 -0.569073 0.439612 H 0.386311 -0.191615 1.156097 H -0.565673 0.152896 -0.085138 Water-30water-NPT-pos-1_09206 FINAL SINGLE POINT ENERGY -76.375303714391 Magnitude (Debye) : 1.87728 O -0.195114 -0.568933 0.435653 H 0.389482 -0.181736 1.124904 H -0.568182 0.163193 -0.044523 Water-30water-NPT-pos-1_09207 FINAL SINGLE POINT ENERGY -76.375953445713 Magnitude (Debye) : 1.91320 O -0.190919 -0.568772 0.432260 H 0.387910 -0.173144 1.089091 H -0.572617 0.177566 -0.006147 Water-30water-NPT-pos-1_09208 FINAL SINGLE POINT ENERGY -76.375437985903 Magnitude (Debye) : 1.95044 O -0.186610 -0.568834 0.429128 H 0.387891 -0.163510 1.056020 H -0.581148 0.197411 0.027377 Water-30water-NPT-pos-1_09209 FINAL SINGLE POINT ENERGY -76.374642729225 Magnitude (Debye) : 1.98894 O -0.182571 -0.569137 0.425831 H 0.395857 -0.150165 1.032489 H -0.593906 0.220216 0.055926 Water-30water-NPT-pos-1_09210 FINAL SINGLE POINT ENERGY -76.374133270057 Magnitude (Debye) : 2.02496 O -0.179053 -0.569387 0.422153 H 0.414335 -0.132673 1.020579 H -0.609317 0.240737 0.080881 Water-30water-NPT-pos-1_09211 FINAL SINGLE POINT ENERGY -76.373359931166 Magnitude (Debye) : 2.05230 O -0.175981 -0.569069 0.418252 H 0.440144 -0.114140 1.016470 H -0.625332 0.253702 0.103674 Water-30water-NPT-pos-1_09212 FINAL SINGLE POINT ENERGY -76.372354358182 Magnitude (Debye) : 2.06537 O -0.173058 -0.567687 0.414503 H 0.467084 -0.099333 1.013761 H -0.640513 0.255863 0.124986 Water-30water-NPT-pos-1_09213 FINAL SINGLE POINT ENERGY -76.372056433515 Magnitude (Debye) : 2.06111 O -0.169955 -0.564984 0.411268 H 0.489520 -0.092098 1.007107 H -0.654600 0.246859 0.144604 Water-30water-NPT-pos-1_09214 FINAL SINGLE POINT ENERGY -76.372929253440 Magnitude (Debye) : 2.03940 O -0.166409 -0.561022 0.408789 H 0.504238 -0.094091 0.993730 H -0.668707 0.229283 0.161593 Water-30water-NPT-pos-1_09215 FINAL SINGLE POINT ENERGY -76.374454603555 Magnitude (Debye) : 2.00294 O -0.162271 -0.556156 0.407157 H 0.511044 -0.104500 0.973649 H -0.685152 0.207984 0.174658 Water-30water-NPT-pos-1_09216 FINAL SINGLE POINT ENERGY -76.375625498031 Magnitude (Debye) : 1.95733 O -0.157573 -0.550924 0.406267 H 0.512997 -0.120077 0.949607 H -0.706529 0.188235 0.182729 Water-30water-NPT-pos-1_09217 FINAL SINGLE POINT ENERGY -76.375790727155 Magnitude (Debye) : 1.91027 O -0.152634 -0.545847 0.405814 H 0.516150 -0.135536 0.926634 H -0.733908 0.173069 0.185688 Water-30water-NPT-pos-1_09218 FINAL SINGLE POINT ENERGY -76.375386316675 Magnitude (Debye) : 1.86857 O -0.148016 -0.541250 0.405376 H 0.527438 -0.145101 0.910207 H -0.765352 0.161777 0.184742 Water-30water-NPT-pos-1_09219 FINAL SINGLE POINT ENERGY -76.375090911384 Magnitude (Debye) : 1.83485 O -0.144207 -0.537151 0.404673 H 0.549969 -0.145407 0.902706 H -0.796407 0.151171 0.182000 Water-30water-NPT-pos-1_09220 FINAL SINGLE POINT ENERGY -76.374345168075 Magnitude (Debye) : 1.80786 O -0.141273 -0.533311 0.403756 H 0.579703 -0.137288 0.901335 H -0.822195 0.138167 0.179594 Water-30water-NPT-pos-1_09221 FINAL SINGLE POINT ENERGY -76.372905012922 Magnitude (Debye) : 1.78568 O -0.138904 -0.529440 0.402896 H 0.608122 -0.124186 0.900466 H -0.839370 0.121444 0.178990 Water-30water-NPT-pos-1_09222 FINAL SINGLE POINT ENERGY -76.371767059539 Magnitude (Debye) : 1.76763 O -0.136671 -0.525379 0.402381 H 0.627307 -0.109529 0.895211 H -0.847110 0.101889 0.180702 Water-30water-NPT-pos-1_09223 FINAL SINGLE POINT ENERGY -76.371789929158 Magnitude (Debye) : 1.75423 O -0.134180 -0.521173 0.402402 H 0.632752 -0.095396 0.883084 H -0.847340 0.082366 0.184275 Water-30water-NPT-pos-1_09224 FINAL SINGLE POINT ENERGY -76.372813413295 Magnitude (Debye) : 1.74739 O -0.131158 -0.517050 0.403031 H 0.624113 -0.082123 0.864225 H -0.844184 0.066943 0.188510 Water-30water-NPT-pos-1_09225 FINAL SINGLE POINT ENERGY -76.373951975121 Magnitude (Debye) : 1.75093 O -0.127560 -0.513344 0.404193 H 0.605324 -0.068085 0.841241 H -0.842303 0.059396 0.192014 Water-30water-NPT-pos-1_09226 FINAL SINGLE POINT ENERGY -76.374486865688 Magnitude (Debye) : 1.76949 O -0.123705 -0.510377 0.405650 H 0.584071 -0.049646 0.818711 H -0.844338 0.061260 0.193979 Water-30water-NPT-pos-1_09227 FINAL SINGLE POINT ENERGY -76.374812538232 Magnitude (Debye) : 1.80468 O -0.120204 -0.508334 0.407081 H 0.569094 -0.022289 0.801539 H -0.849357 0.070864 0.194629 Water-30water-NPT-pos-1_09228 FINAL SINGLE POINT ENERGY -76.375519281711 Magnitude (Debye) : 1.85253 O -0.117558 -0.507107 0.408294 H 0.564720 0.016064 0.791892 H -0.853884 0.084366 0.194909 Water-30water-NPT-pos-1_09229 FINAL SINGLE POINT ENERGY -76.375623533687 Magnitude (Debye) : 1.90531 O -0.115793 -0.506236 0.409375 H 0.567633 0.062081 0.787604 H -0.854323 0.097691 0.195776 Water-30water-NPT-pos-1_09230 FINAL SINGLE POINT ENERGY -76.374512848070 Magnitude (Debye) : 1.95506 O -0.114578 -0.505089 0.410580 H 0.570414 0.108511 0.784367 H -0.848739 0.107918 0.197679 Water-30water-NPT-pos-1_09231 FINAL SINGLE POINT ENERGY -76.373177987134 Magnitude (Debye) : 1.99584 O -0.113503 -0.503141 0.412163 H 0.566797 0.148055 0.778624 H -0.837535 0.113879 0.200363 Water-30water-NPT-pos-1_09232 FINAL SINGLE POINT ENERGY -76.372690679786 Magnitude (Debye) : 2.02445 O -0.112227 -0.500131 0.414293 H 0.553917 0.175796 0.768701 H -0.823366 0.116223 0.202906 Water-30water-NPT-pos-1_09233 FINAL SINGLE POINT ENERGY -76.373106608020 Magnitude (Debye) : 2.04041 O -0.110538 -0.496086 0.417040 H 0.532511 0.190062 0.754844 H -0.810445 0.116982 0.203926 Water-30water-NPT-pos-1_09234 FINAL SINGLE POINT ENERGY -76.373567536132 Magnitude (Debye) : 2.04582 O -0.108431 -0.491280 0.420356 H 0.506714 0.192872 0.739077 H -0.803090 0.118454 0.202020 Water-30water-NPT-pos-1_09235 FINAL SINGLE POINT ENERGY -76.373180788884 Magnitude (Debye) : 2.04477 O -0.106207 -0.486154 0.424056 H 0.483641 0.190128 0.724956 H -0.803764 0.121634 0.196367 Water-30water-NPT-pos-1_09236 FINAL SINGLE POINT ENERGY -76.372536071326 Magnitude (Debye) : 2.04140 O -0.104444 -0.481167 0.427851 H 0.471658 0.190220 0.716684 H -0.811802 0.125344 0.187202 Water-30water-NPT-pos-1_09237 FINAL SINGLE POINT ENERGY -76.373093280540 Magnitude (Debye) : 2.03700 O -0.103689 -0.476546 0.431487 H 0.476034 0.199241 0.716943 H -0.823898 0.126939 0.175737 Water-30water-NPT-pos-1_09238 FINAL SINGLE POINT ENERGY -76.374151123353 Magnitude (Debye) : 2.02890 O -0.104081 -0.472063 0.434914 H 0.494707 0.215836 0.724877 H -0.835898 0.123933 0.163611 Water-30water-NPT-pos-1_09239 FINAL SINGLE POINT ENERGY -76.374174739349 Magnitude (Debye) : 2.01306 O -0.105334 -0.467200 0.438271 H 0.519770 0.232684 0.736921 H -0.844506 0.115224 0.152256 Water-30water-NPT-pos-1_09240 FINAL SINGLE POINT ENERGY -76.373521776992 Magnitude (Debye) : 1.98718 O -0.106995 -0.461541 0.441751 H 0.542597 0.242269 0.749270 H -0.848293 0.101539 0.142447 Water-30water-NPT-pos-1_09241 FINAL SINGLE POINT ENERGY -76.373422322729 Magnitude (Debye) : 1.95166 O -0.108629 -0.454968 0.445522 H 0.557091 0.240280 0.759333 H -0.847982 0.085284 0.134097 Water-30water-NPT-pos-1_09242 FINAL SINGLE POINT ENERGY -76.374303065820 Magnitude (Debye) : 1.90917 O -0.109900 -0.447665 0.449690 H 0.560608 0.226243 0.766083 H -0.846064 0.069955 0.126329 Water-30water-NPT-pos-1_09243 FINAL SINGLE POINT ENERGY -76.375448005152 Magnitude (Debye) : 1.86447 O -0.110666 -0.440045 0.454270 H 0.554207 0.203336 0.770169 H -0.845570 0.059071 0.117935 Water-30water-NPT-pos-1_09244 FINAL SINGLE POINT ENERGY -76.375551316697 Magnitude (Debye) : 1.82445 O -0.111110 -0.432656 0.459134 H 0.542848 0.178149 0.774048 H -0.848213 0.054871 0.108196 Water-30water-NPT-pos-1_09245 FINAL SINGLE POINT ENERGY -76.374511653938 Magnitude (Debye) : 1.79634 O -0.111774 -0.426062 0.463995 H 0.534522 0.159478 0.781685 H -0.853091 0.057585 0.097545 Water-30water-NPT-pos-1_09246 FINAL SINGLE POINT ENERGY -76.374049657096 Magnitude (Debye) : 1.78411 O -0.113274 -0.420634 0.468537 H 0.536177 0.154434 0.796669 H -0.857157 0.065908 0.087460 Water-30water-NPT-pos-1_09247 FINAL SINGLE POINT ENERGY -76.374436237304 Magnitude (Debye) : 1.78701 O -0.115811 -0.416302 0.472655 H 0.547723 0.163332 0.819180 H -0.856959 0.078132 0.079682 Water-30water-NPT-pos-1_09248 FINAL SINGLE POINT ENERGY -76.374134237350 Magnitude (Debye) : 1.80157 O -0.119064 -0.412616 0.476529 H 0.561754 0.179803 0.845522 H -0.850226 0.093026 0.075414 Water-30water-NPT-pos-1_09249 FINAL SINGLE POINT ENERGY -76.373220661281 Magnitude (Debye) : 1.82345 O -0.122503 -0.409088 0.480468 H 0.569469 0.195962 0.870885 H -0.836587 0.110174 0.074883 Water-30water-NPT-pos-1_09250 FINAL SINGLE POINT ENERGY -76.373016452170 Magnitude (Debye) : 1.84866 O -0.125677 -0.405421 0.484758 H 0.565111 0.206127 0.891711 H -0.817512 0.129958 0.077296 Water-30water-NPT-pos-1_09251 FINAL SINGLE POINT ENERGY -76.374122076125 Magnitude (Debye) : 1.87446 O -0.128322 -0.401540 0.489582 H 0.547106 0.207807 0.906549 H -0.795645 0.153257 0.081139 Water-30water-NPT-pos-1_09252 FINAL SINGLE POINT ENERGY -76.375662887023 Magnitude (Debye) : 1.89996 O -0.130430 -0.397564 0.494965 H 0.518021 0.201799 0.916371 H -0.773683 0.180768 0.084788 Water-30water-NPT-pos-1_09253 FINAL SINGLE POINT ENERGY -76.375989606244 Magnitude (Debye) : 1.92608 O -0.132310 -0.393752 0.500725 H 0.484337 0.192230 0.924812 H -0.753231 0.212131 0.087228 Water-30water-NPT-pos-1_09254 FINAL SINGLE POINT ENERGY -76.374836720792 Magnitude (Debye) : 1.95441 O -0.134537 -0.390428 0.506474 H 0.455186 0.185740 0.937731 H -0.734345 0.245457 0.088407 Water-30water-NPT-pos-1_09255 FINAL SINGLE POINT ENERGY -76.374099032590 Magnitude (Debye) : 1.98511 O -0.137656 -0.387789 0.511805 H 0.438247 0.187983 0.960617 H -0.716017 0.277800 0.089005 Water-30water-NPT-pos-1_09256 FINAL SINGLE POINT ENERGY -76.374237157605 Magnitude (Debye) : 2.01534 O -0.141796 -0.385649 0.516593 H 0.434398 0.198479 0.994313 H -0.697059 0.306192 0.089863 Water-30water-NPT-pos-1_09257 FINAL SINGLE POINT ENERGY -76.373700946696 Magnitude (Debye) : 2.03974 O -0.146622 -0.383480 0.521086 H 0.437723 0.210385 1.034050 H -0.676800 0.328552 0.091484 Water-30water-NPT-pos-1_09258 FINAL SINGLE POINT ENERGY -76.372464115410 Magnitude (Debye) : 2.05313 O -0.151649 -0.380766 0.525700 H 0.440751 0.215673 1.073084 H -0.655427 0.344214 0.093737 Water-30water-NPT-pos-1_09259 FINAL SINGLE POINT ENERGY -76.371917388732 Magnitude (Debye) : 2.05239 O -0.156475 -0.377253 0.530806 H 0.438234 0.209042 1.106045 H -0.633988 0.354073 0.095762 Water-30water-NPT-pos-1_09260 FINAL SINGLE POINT ENERGY -76.372831486403 Magnitude (Debye) : 2.03688 O -0.160860 -0.372982 0.536640 H 0.428093 0.188824 1.130231 H -0.614088 0.360320 0.096131 Water-30water-NPT-pos-1_09261 FINAL SINGLE POINT ENERGY -76.374582246894 Magnitude (Debye) : 2.00830 O -0.164763 -0.368230 0.543241 H 0.411384 0.156775 1.146086 H -0.597285 0.365642 0.093342 Water-30water-NPT-pos-1_09262 FINAL SINGLE POINT ENERGY -76.375614547896 Magnitude (Debye) : 1.97089 O -0.168386 -0.363413 0.550391 H 0.392260 0.117747 1.157576 H -0.584342 0.372016 0.086562 Water-30water-NPT-pos-1_09263 FINAL SINGLE POINT ENERGY -76.375247988896 Magnitude (Debye) : 1.93091 O -0.172171 -0.358975 0.557594 H 0.377385 0.078708 1.171839 H -0.574770 0.379769 0.076261 Water-30water-NPT-pos-1_09264 FINAL SINGLE POINT ENERGY -76.374886614273 Magnitude (Debye) : 1.89406 O -0.176603 -0.355217 0.564274 H 0.373063 0.045890 1.196076 H -0.567005 0.387668 0.064234 Water-30water-NPT-pos-1_09265 FINAL SINGLE POINT ENERGY -76.375094359873 Magnitude (Debye) : 1.86273 O -0.181860 -0.352122 0.570181 H 0.380252 0.020982 1.231598 H -0.559090 0.393940 0.052937 Water-30water-NPT-pos-1_09266 FINAL SINGLE POINT ENERGY -76.374387080367 Magnitude (Debye) : 1.83632 O -0.187678 -0.349422 0.575590 H 0.393281 0.001040 1.271748 H -0.549402 0.397368 0.044592 Water-30water-NPT-pos-1_09267 FINAL SINGLE POINT ENERGY -76.372711046128 Magnitude (Debye) : 1.81336 O -0.193612 -0.346865 0.581021 H 0.404332 -0.017797 1.306897 H -0.537084 0.397865 0.040492 Water-30water-NPT-pos-1_09268 FINAL SINGLE POINT ENERGY -76.371647682186 Magnitude (Debye) : 1.79269 O -0.199297 -0.344383 0.586931 H 0.407619 -0.037790 1.329638 H -0.522140 0.396563 0.040713 Water-30water-NPT-pos-1_09269 FINAL SINGLE POINT ENERGY -76.372182207352 Magnitude (Debye) : 1.77410 O -0.204546 -0.342082 0.593584 H 0.400786 -0.059257 1.336800 H -0.505248 0.395532 0.044218 Water-30water-NPT-pos-1_09270 FINAL SINGLE POINT ENERGY -76.373591508259 Magnitude (Debye) : 1.75916 O -0.209386 -0.340185 0.600982 H 0.385164 -0.080884 1.329944 H -0.487368 0.397072 0.049369 Water-30water-NPT-pos-1_09271 FINAL SINGLE POINT ENERGY -76.374098436637 Magnitude (Debye) : 1.75179 O -0.214099 -0.338947 0.608804 H 0.365954 -0.100002 1.315600 H -0.469286 0.402730 0.054734 Water-30water-NPT-pos-1_09272 FINAL SINGLE POINT ENERGY -76.373306217569 Magnitude (Debye) : 1.75684 O -0.219203 -0.338576 0.616413 H 0.351626 -0.113115 1.304404 H -0.451332 0.412498 0.059799 Water-30water-NPT-pos-1_09273 FINAL SINGLE POINT ENERGY -76.373408414307 Magnitude (Debye) : 1.77668 O -0.225210 -0.339142 0.623151 H 0.350133 -0.117455 1.306219 H -0.433428 0.424822 0.065108 Water-30water-NPT-pos-1_09274 FINAL SINGLE POINT ENERGY -76.374744433802 Magnitude (Debye) : 1.80923 O -0.232193 -0.340476 0.628863 H 0.362378 -0.113250 1.322190 H -0.415362 0.437384 0.071787 Water-30water-NPT-pos-1_09275 FINAL SINGLE POINT ENERGY -76.374956886518 Magnitude (Debye) : 1.84865 O -0.239706 -0.342228 0.633996 H 0.381186 -0.103856 1.343892 H -0.397103 0.448010 0.080854 Water-30water-NPT-pos-1_09276 FINAL SINGLE POINT ENERGY -76.373901396862 Magnitude (Debye) : 1.88782 O -0.247155 -0.344046 0.639161 H 0.397373 -0.093467 1.360917 H -0.378991 0.455268 0.092680 Water-30water-NPT-pos-1_09277 FINAL SINGLE POINT ENERGY -76.373323089077 Magnitude (Debye) : 1.92099 O -0.254093 -0.345699 0.644806 H 0.404484 -0.085348 1.366440 H -0.361763 0.458780 0.106760 Water-30water-NPT-pos-1_09278 FINAL SINGLE POINT ENERGY -76.374137295108 Magnitude (Debye) : 1.94505 O -0.260298 -0.347112 0.651133 H 0.400019 -0.081293 1.358460 H -0.346444 0.459241 0.121752 Water-30water-NPT-pos-1_09279 FINAL SINGLE POINT ENERGY -76.375451860115 Magnitude (Debye) : 1.95966 O -0.265797 -0.348348 0.658087 H 0.385528 -0.081506 1.339639 H -0.334173 0.458102 0.135790 Water-30water-NPT-pos-1_09280 FINAL SINGLE POINT ENERGY -76.375542173299 Magnitude (Debye) : 1.96736 O -0.270873 -0.349582 0.665339 H 0.366699 -0.084488 1.317076 H -0.326052 0.456891 0.147008 Water-30water-NPT-pos-1_09281 FINAL SINGLE POINT ENERGY -76.374334536574 Magnitude (Debye) : 1.97263 O -0.276034 -0.351039 0.672325 H 0.352531 -0.087255 1.301032 H -0.322988 0.456452 0.154159 Water-30water-NPT-pos-1_09282 FINAL SINGLE POINT ENERGY -76.374122348293 Magnitude (Debye) : 1.97901 O -0.281751 -0.352871 0.678504 H 0.351133 -0.086909 1.300261 H -0.325556 0.456507 0.157024 Water-30water-NPT-pos-1_09283 FINAL SINGLE POINT ENERGY -76.375132593739 Magnitude (Debye) : 1.98565 O -0.288049 -0.355005 0.683772 H 0.363096 -0.083277 1.315408 H -0.333885 0.455847 0.156421 Water-30water-NPT-pos-1_09284 FINAL SINGLE POINT ENERGY -76.375096415159 Magnitude (Debye) : 1.98781 O -0.294464 -0.357161 0.688508 H 0.380799 -0.079185 1.338713 H -0.347659 0.452972 0.153791 Water-30water-NPT-pos-1_09285 FINAL SINGLE POINT ENERGY -76.373845391515 Magnitude (Debye) : 1.98061 O -0.300428 -0.359056 0.693210 H 0.394712 -0.077897 1.360463 H -0.366239 0.446783 0.150604 Water-30water-NPT-pos-1_09286 FINAL SINGLE POINT ENERGY -76.373096376588 Magnitude (Debye) : 1.96163 O -0.305562 -0.360548 0.698233 H 0.398184 -0.081284 1.373743 H -0.388829 0.437047 0.147909 Water-30water-NPT-pos-1_09287 FINAL SINGLE POINT ENERGY -76.373858414149 Magnitude (Debye) : 1.93133 O -0.309744 -0.361658 0.703720 H 0.388660 -0.089481 1.375672 H -0.414624 0.424476 0.146152 Water-30water-NPT-pos-1_09288 FINAL SINGLE POINT ENERGY -76.375368818478 Magnitude (Debye) : 1.89285 O -0.313106 -0.362548 0.709596 H 0.367739 -0.101000 1.367493 H -0.442889 0.410452 0.145277 Water-30water-NPT-pos-1_09289 FINAL SINGLE POINT ENERGY -76.375784068347 Magnitude (Debye) : 1.85215 O -0.316042 -0.363486 0.715534 H 0.341262 -0.112810 1.354671 H -0.472977 0.396494 0.145037 Water-30water-NPT-pos-1_09290 FINAL SINGLE POINT ENERGY -76.374607810938 Magnitude (Debye) : 1.81696 O -0.319168 -0.364789 0.720976 H 0.318609 -0.120650 1.346209 H -0.504258 0.383722 0.145372 Water-30water-NPT-pos-1_09291 FINAL SINGLE POINT ENERGY -76.374032946914 Magnitude (Debye) : 1.79358 O -0.323073 -0.366726 0.725362 H 0.308631 -0.120500 1.350678 H -0.536012 0.372635 0.146635 Water-30water-NPT-pos-1_09292 FINAL SINGLE POINT ENERGY -76.374652233135 Magnitude (Debye) : 1.78392 O -0.327877 -0.369364 0.728573 H 0.312591 -0.111169 1.369205 H -0.567380 0.363282 0.149533 Water-30water-NPT-pos-1_09293 FINAL SINGLE POINT ENERGY -76.374246018138 Magnitude (Debye) : 1.78583 O -0.333148 -0.372544 0.731033 H 0.322902 -0.094974 1.394054 H -0.597436 0.355568 0.154870 Water-30water-NPT-pos-1_09294 FINAL SINGLE POINT ENERGY -76.372626476109 Magnitude (Debye) : 1.79534 O -0.338307 -0.376025 0.733325 H 0.329750 -0.075573 1.415121 H -0.625381 0.349364 0.163271 Water-30water-NPT-pos-1_09295 FINAL SINGLE POINT ENERGY -76.371673730542 Magnitude (Debye) : 1.80896 O -0.342952 -0.379605 0.735870 H 0.326305 -0.056018 1.425264 H -0.650703 0.344529 0.175011 Water-30water-NPT-pos-1_09296 FINAL SINGLE POINT ENERGY -76.372580898465 Magnitude (Debye) : 1.82494 O -0.346920 -0.383166 0.738856 H 0.309938 -0.038100 1.421668 H -0.673262 0.340924 0.189932 Water-30water-NPT-pos-1_09297 FINAL SINGLE POINT ENERGY -76.374651668754 Magnitude (Debye) : 1.84341 O -0.350285 -0.386682 0.742232 H 0.282065 -0.022103 1.405792 H -0.693322 0.338417 0.207453 Water-30water-NPT-pos-1_09298 FINAL SINGLE POINT ENERGY -76.375922770200 Magnitude (Debye) : 1.86597 O -0.353341 -0.390243 0.745713 H 0.248025 -0.006442 1.383290 H -0.711523 0.336835 0.226636 Water-30water-NPT-pos-1_09299 FINAL SINGLE POINT ENERGY -76.375508795028 Magnitude (Debye) : 1.89482 O -0.356560 -0.394060 0.748818 H 0.216283 0.012485 1.363209 H -0.728794 0.335919 0.246302 Water-30water-NPT-pos-1_09300 FINAL SINGLE POINT ENERGY -76.375091715254 Magnitude (Debye) : 1.93091 O -0.360383 -0.398369 0.751087 H 0.194929 0.038723 1.354285 H -0.746180 0.335289 0.265205 Water-30water-NPT-pos-1_09301 FINAL SINGLE POINT ENERGY -76.375417002284 Magnitude (Debye) : 1.97170 O -0.364881 -0.403168 0.752456 H 0.185989 0.072712 1.358733 H -0.764598 0.334428 0.282278 Water-30water-NPT-pos-1_09302 FINAL SINGLE POINT ENERGY -76.374760546413 Magnitude (Debye) : 2.01084 O -0.369695 -0.408090 0.753326 H 0.184351 0.109283 1.370802 H -0.784604 0.332601 0.296846 Water-30water-NPT-pos-1_09303 FINAL SINGLE POINT ENERGY -76.372852778735 Magnitude (Debye) : 2.04106 O -0.374364 -0.412606 0.754227 H 0.182861 0.140985 1.382195 H -0.806298 0.328804 0.308685 Water-30water-NPT-pos-1_09304 FINAL SINGLE POINT ENERGY -76.371389608045 Magnitude (Debye) : 2.05731 O -0.378585 -0.416277 0.755538 H 0.176463 0.161908 1.386779 H -0.829424 0.321905 0.317883 Water-30water-NPT-pos-1_09305 FINAL SINGLE POINT ENERGY -76.371672524151 Magnitude (Debye) : 2.05743 O -0.382255 -0.418864 0.757418 H 0.163179 0.169133 1.381890 H -0.853593 0.310954 0.324630 Water-30water-NPT-pos-1_09306 FINAL SINGLE POINT ENERGY -76.373387290427 Magnitude (Debye) : 2.04179 O -0.385454 -0.420363 0.759824 H 0.143960 0.163035 1.368328 H -0.878490 0.295489 0.329053 Water-30water-NPT-pos-1_09307 FINAL SINGLE POINT ENERGY -76.374838346475 Magnitude (Debye) : 2.01338 O -0.388431 -0.421029 0.762506 H 0.122613 0.147524 1.350325 H -0.903978 0.275665 0.331168 Water-30water-NPT-pos-1_09308 FINAL SINGLE POINT ENERGY -76.374818025716 Magnitude (Debye) : 1.97780 O -0.391593 -0.421360 0.765022 H 0.105543 0.129948 1.335223 H -0.930065 0.252192 0.330951 Water-30water-NPT-pos-1_09309 FINAL SINGLE POINT ENERGY -76.374679479004 Magnitude (Debye) : 1.94165 O -0.395383 -0.421953 0.766874 H 0.099694 0.118842 1.331041 H -0.956750 0.226132 0.328502 Water-30water-NPT-pos-1_09310 FINAL SINGLE POINT ENERGY -76.375689970611 Magnitude (Debye) : 1.90894 O -0.399983 -0.423145 0.767856 H 0.107673 0.118470 1.340854 H -0.983823 0.198713 0.324183 Water-30water-NPT-pos-1_09311 FINAL SINGLE POINT ENERGY -76.375916915871 Magnitude (Debye) : 1.87959 O -0.405127 -0.424805 0.768248 H 0.124752 0.125616 1.359466 H -1.010745 0.171147 0.318668 Water-30water-NPT-pos-1_09312 FINAL SINGLE POINT ENERGY -76.374222784242 Magnitude (Debye) : 1.85135 O -0.410333 -0.426567 0.768566 H 0.142437 0.133481 1.377626 H -1.036655 0.144428 0.312872 Water-30water-NPT-pos-1_09313 FINAL SINGLE POINT ENERGY -76.372183468945 Magnitude (Debye) : 1.82248 O -0.415201 -0.428134 0.769218 H 0.153435 0.136625 1.387623 H -1.060476 0.119203 0.307825 Water-30water-NPT-pos-1_09314 FINAL SINGLE POINT ENERGY -76.371604396103 Magnitude (Debye) : 1.79293 O -0.419535 -0.429388 0.770393 H 0.153681 0.132657 1.385437 H -1.081134 0.095846 0.304468 Water-30water-NPT-pos-1_09315 FINAL SINGLE POINT ENERGY -76.372634277700 Magnitude (Debye) : 1.76470 O -0.423345 -0.430394 0.772057 H 0.142636 0.122280 1.370934 H -1.097856 0.074617 0.303449 Water-30water-NPT-pos-1_09316 FINAL SINGLE POINT ENERGY -76.373691245385 Magnitude (Debye) : 1.74183 O -0.426835 -0.431416 0.773976 H 0.123439 0.109303 1.347850 H -1.110444 0.055814 0.304918 Water-30water-NPT-pos-1_09317 FINAL SINGLE POINT ENERGY -76.373333293305 Magnitude (Debye) : 1.72966 O -0.430395 -0.432914 0.775724 H 0.102868 0.100614 1.323539 H -1.119443 0.039872 0.308422 Water-30water-NPT-pos-1_09318 FINAL SINGLE POINT ENERGY -76.372844871317 Magnitude (Debye) : 1.73282 O -0.434471 -0.435443 0.776835 H 0.089273 0.104366 1.306662 H -1.126103 0.027392 0.312970 Water-30water-NPT-pos-1_09319 FINAL SINGLE POINT ENERGY -76.373959972123 Magnitude (Debye) : 1.75287 O -0.439223 -0.439306 0.777139 H 0.086879 0.124593 1.301372 H -1.132047 0.019094 0.317301 Water-30water-NPT-pos-1_09320 FINAL SINGLE POINT ENERGY -76.374833272826 Magnitude (Debye) : 1.78674 O -0.444316 -0.444267 0.776965 H 0.091823 0.156899 1.303606 H -1.138584 0.015508 0.320382 Water-30water-NPT-pos-1_09321 FINAL SINGLE POINT ENERGY -76.373994541442 Magnitude (Debye) : 1.82746 O -0.449222 -0.449729 0.776837 H 0.096136 0.191866 1.305358 H -1.145951 0.016449 0.321882 Water-30water-NPT-pos-1_09322 FINAL SINGLE POINT ENERGY -76.372756418248 Magnitude (Debye) : 1.86777 O -0.453591 -0.455086 0.777122 H 0.093379 0.220863 1.300281 H -1.153086 0.020697 0.322301 Water-30water-NPT-pos-1_09323 FINAL SINGLE POINT ENERGY -76.372788643184 Magnitude (Debye) : 1.90277 O -0.457339 -0.459890 0.777941 H 0.080603 0.238585 1.285509 H -1.158218 0.026260 0.322572 Water-30water-NPT-pos-1_09324 FINAL SINGLE POINT ENERGY -76.374264055211 Magnitude (Debye) : 1.93013 O -0.460584 -0.463923 0.779220 H 0.058303 0.243508 1.261502 H -1.159866 0.031000 0.323442 Water-30water-NPT-pos-1_09325 FINAL SINGLE POINT ENERGY -76.375675173212 Magnitude (Debye) : 1.94957 O -0.463583 -0.467247 0.780744 H 0.030204 0.238201 1.231727 H -1.157642 0.033237 0.324971 Water-30water-NPT-pos-1_09326 FINAL SINGLE POINT ENERGY -76.375351786112 Magnitude (Debye) : 1.96307 O -0.466697 -0.470249 0.782192 H 0.003036 0.229624 1.202289 H -1.152577 0.032123 0.326333 Water-30water-NPT-pos-1_09327 FINAL SINGLE POINT ENERGY -76.374127109803 Magnitude (Debye) : 1.97439 O -0.470303 -0.473544 0.783216 H -0.015044 0.227531 1.180365 H -1.146912 0.027740 0.325951 Water-30water-NPT-pos-1_09328 FINAL SINGLE POINT ENERGY -76.374296161056 Magnitude (Debye) : 1.98646 O -0.474564 -0.477586 0.783663 H -0.018796 0.238390 1.170320 H -1.143341 0.020876 0.321990 Water-30water-NPT-pos-1_09329 FINAL SINGLE POINT ENERGY -76.375021889783 Magnitude (Debye) : 1.99795 O -0.479250 -0.482229 0.783719 H -0.009892 0.259068 1.170523 H -1.143825 0.012457 0.313141 Water-30water-NPT-pos-1_09330 FINAL SINGLE POINT ENERGY -76.374440137760 Magnitude (Debye) : 2.00377 O -0.483926 -0.486862 0.783733 H 0.005045 0.279539 1.175418 H -1.148562 0.002822 0.299329 Water-30water-NPT-pos-1_09331 FINAL SINGLE POINT ENERGY -76.373166404149 Magnitude (Debye) : 1.99880 O -0.488260 -0.490847 0.783956 H 0.019213 0.290259 1.179618 H -1.155864 -0.008562 0.281863 Water-30water-NPT-pos-1_09332 FINAL SINGLE POINT ENERGY -76.372809846482 Magnitude (Debye) : 1.98032 O -0.492130 -0.493784 0.784452 H 0.028092 0.285847 1.179763 H -1.163021 -0.022699 0.262909 Water-30water-NPT-pos-1_09333 FINAL SINGLE POINT ENERGY -76.373955273354 Magnitude (Debye) : 1.94830 O -0.495581 -0.495584 0.785150 H 0.029954 0.265587 1.174773 H -1.167500 -0.040353 0.244629 Water-30water-NPT-pos-1_09334 FINAL SINGLE POINT ENERGY -76.375504460973 Magnitude (Debye) : 1.90532 O -0.498784 -0.496486 0.785887 H 0.026050 0.233292 1.165830 H -1.167828 -0.061511 0.228461 Water-30water-NPT-pos-1_09335 FINAL SINGLE POINT ENERGY -76.375667583241 Magnitude (Debye) : 1.85669 O -0.502024 -0.497062 0.786433 H 0.020896 0.197169 1.156403 H -1.163998 -0.085201 0.214699 Water-30water-NPT-pos-1_09336 FINAL SINGLE POINT ENERGY -76.374519950831 Magnitude (Debye) : 1.80998 O -0.505659 -0.498105 0.786542 H 0.021515 0.168180 1.151521 H -1.157399 -0.109612 0.202405 Water-30water-NPT-pos-1_09337 FINAL SINGLE POINT ENERGY -76.374121284923 Magnitude (Debye) : 1.77260 O -0.509904 -0.500263 0.786106 H 0.033476 0.154496 1.154908 H -1.150284 -0.132435 0.189700 Water-30water-NPT-pos-1_09338 FINAL SINGLE POINT ENERGY -76.374156678538 Magnitude (Debye) : 1.74863 O -0.514546 -0.503612 0.785334 H 0.055453 0.155248 1.165337 H -1.144730 -0.151418 0.174592 Water-30water-NPT-pos-1_09339 FINAL SINGLE POINT ENERGY -76.372897238685 Magnitude (Debye) : 1.73720 O -0.519063 -0.507722 0.784626 H 0.079796 0.162249 1.177308 H -1.141383 -0.165101 0.156176 Water-30water-NPT-pos-1_09340 FINAL SINGLE POINT ENERGY -76.370941573127 Magnitude (Debye) : 1.73427 O -0.523021 -0.512061 0.784278 H 0.098224 0.166895 1.185051 H -1.138859 -0.173310 0.135467 Water-30water-NPT-pos-1_09341 FINAL SINGLE POINT ENERGY -76.370054221948 Magnitude (Debye) : 1.73617 O -0.526259 -0.516242 0.784351 H 0.105433 0.163906 1.184959 H -1.134417 -0.176974 0.115033 Water-30water-NPT-pos-1_09342 FINAL SINGLE POINT ENERGY -76.371055892049 Magnitude (Debye) : 1.74135 O -0.528853 -0.520095 0.784727 H 0.099871 0.151851 1.176070 H -1.125369 -0.177470 0.097715 Water-30water-NPT-pos-1_09343 FINAL SINGLE POINT ENERGY -76.373041113072 Magnitude (Debye) : 1.75006 O -0.531049 -0.523694 0.785194 H 0.083793 0.133035 1.160022 H -1.110246 -0.176016 0.085361 Water-30water-NPT-pos-1_09344 FINAL SINGLE POINT ENERGY -76.374187637815 Magnitude (Debye) : 1.76383 O -0.533231 -0.527373 0.785497 H 0.063301 0.113473 1.140944 H -1.089310 -0.173303 0.078072 Water-30water-NPT-pos-1_09345 FINAL SINGLE POINT ENERGY -76.374186621823 Magnitude (Debye) : 1.78537 O -0.535853 -0.531672 0.785404 H 0.047268 0.101787 1.124617 H -1.064481 -0.169333 0.073988 Water-30water-NPT-pos-1_09346 FINAL SINGLE POINT ENERGY -76.374794872727 Magnitude (Debye) : 1.81737 O -0.539199 -0.537047 0.784844 H 0.042948 0.104678 1.115715 H -1.038712 -0.163452 0.069732 Water-30water-NPT-pos-1_09347 FINAL SINGLE POINT ENERGY -76.375846502228 Magnitude (Debye) : 1.85932 O -0.543097 -0.543468 0.784026 H 0.050248 0.120887 1.114516 H -1.014762 -0.154779 0.061789 Water-30water-NPT-pos-1_09348 FINAL SINGLE POINT ENERGY -76.375552086674 Magnitude (Debye) : 1.90546 O -0.547048 -0.550391 0.783276 H 0.062341 0.141742 1.117450 H -0.993820 -0.143176 0.048534 Water-30water-NPT-pos-1_09349 FINAL SINGLE POINT ENERGY -76.374022050682 Magnitude (Debye) : 1.94766 O -0.550617 -0.557113 0.782748 H 0.071509 0.157525 1.120492 H -0.975069 -0.129993 0.031414 Water-30water-NPT-pos-1_09350 FINAL SINGLE POINT ENERGY -76.372830389075 Magnitude (Debye) : 1.97948 O -0.553608 -0.563056 0.782361 H 0.072797 0.161676 1.121194 H -0.956636 -0.117779 0.014067 Water-30water-NPT-pos-1_09351 FINAL SINGLE POINT ENERGY -76.373062464111 Magnitude (Debye) : 1.99738 O -0.556025 -0.567888 0.781908 H 0.064685 0.151732 1.119046 H -0.936952 -0.109202 0.000266 Water-30water-NPT-pos-1_09352 FINAL SINGLE POINT ENERGY -76.374350888988 Magnitude (Debye) : 2.00039 O -0.558016 -0.571585 0.781165 H 0.048956 0.129258 1.115416 H -0.915540 -0.106051 -0.007750 Water-30water-NPT-pos-1_09353 FINAL SINGLE POINT ENERGY -76.375147069860 Magnitude (Debye) : 1.99032 O -0.559864 -0.574461 0.779949 H 0.030633 0.099770 1.113527 H -0.893133 -0.108717 -0.010046 Water-30water-NPT-pos-1_09354 FINAL SINGLE POINT ENERGY -76.374803309259 Magnitude (Debye) : 1.97216 O -0.561956 -0.577114 0.778135 H 0.017276 0.071808 1.118079 H -0.871379 -0.116049 -0.009076 Water-30water-NPT-pos-1_09355 FINAL SINGLE POINT ENERGY -76.374803519687 Magnitude (Debye) : 1.95281 O -0.564611 -0.580175 0.775736 H 0.015735 0.053147 1.133383 H -0.852275 -0.125593 -0.009047 Water-30water-NPT-pos-1_09356 FINAL SINGLE POINT ENERGY -76.375668260817 Magnitude (Debye) : 1.93705 O -0.567795 -0.583893 0.773002 H 0.026841 0.045036 1.159989 H -0.837335 -0.134437 -0.014268 Water-30water-NPT-pos-1_09357 FINAL SINGLE POINT ENERGY -76.375668709585 Magnitude (Debye) : 1.92447 O -0.571101 -0.588000 0.770345 H 0.044280 0.041504 1.193435 H -0.826757 -0.140602 -0.026738 Water-30water-NPT-pos-1_09358 FINAL SINGLE POINT ENERGY -76.374255778436 Magnitude (Debye) : 1.91097 O -0.574071 -0.592000 0.768072 H 0.059479 0.034881 1.227039 H -0.819257 -0.144037 -0.044651 Water-30water-NPT-pos-1_09359 FINAL SINGLE POINT ENERGY -76.372752962577 Magnitude (Debye) : 1.89270 O -0.576433 -0.595468 0.766248 H 0.065973 0.020113 1.255058 H -0.812740 -0.146254 -0.063329 Water-30water-NPT-pos-1_09360 FINAL SINGLE POINT ENERGY -76.372567551490 Magnitude (Debye) : 1.86812 O -0.578128 -0.598183 0.764764 H 0.060770 -0.004329 1.274141 H -0.805261 -0.149094 -0.077706 Water-30water-NPT-pos-1_09361 FINAL SINGLE POINT ENERGY -76.373738327998 Magnitude (Debye) : 1.83806 O -0.579283 -0.600186 0.763441 H 0.044476 -0.036747 1.283864 H -0.795615 -0.153693 -0.084408 Water-30water-NPT-pos-1_09362 FINAL SINGLE POINT ENERGY -76.374726859143 Magnitude (Debye) : 1.80557 O -0.580203 -0.601784 0.762063 H 0.021391 -0.072447 1.287151 H -0.783498 -0.160007 -0.082782 Water-30water-NPT-pos-1_09363 FINAL SINGLE POINT ENERGY -76.374237844122 Magnitude (Debye) : 1.77616 O -0.581355 -0.603523 0.760390 H -0.000827 -0.104279 1.290321 H -0.769421 -0.166711 -0.075121 Water-30water-NPT-pos-1_09364 FINAL SINGLE POINT ENERGY -76.373510715475 Magnitude (Debye) : 1.75724 O -0.583206 -0.606015 0.758259 H -0.013904 -0.125064 1.300900 H -0.754420 -0.171377 -0.066180 Water-30water-NPT-pos-1_09365 FINAL SINGLE POINT ENERGY -76.374005241703 Magnitude (Debye) : 1.75482 O -0.585894 -0.609600 0.755821 H -0.014743 -0.132267 1.322074 H -0.739505 -0.171152 -0.061497 Water-30water-NPT-pos-1_09366 FINAL SINGLE POINT ENERGY -76.374403524529 Magnitude (Debye) : 1.76883 O -0.589100 -0.614132 0.753575 H -0.008185 -0.129923 1.349275 H -0.724983 -0.164191 -0.064401 Water-30water-NPT-pos-1_09367 FINAL SINGLE POINT ENERGY -76.373637669463 Magnitude (Debye) : 1.79298 O -0.592349 -0.619139 0.751964 H -0.002436 -0.124755 1.374092 H -0.710235 -0.151075 -0.073600 Water-30water-NPT-pos-1_09368 FINAL SINGLE POINT ENERGY -76.372581611610 Magnitude (Debye) : 1.82002 O -0.595303 -0.624090 0.751092 H -0.003917 -0.122088 1.389619 H -0.694265 -0.134731 -0.083945 Water-30water-NPT-pos-1_09369 FINAL SINGLE POINT ENERGY -76.372616267698 Magnitude (Debye) : 1.84515 O -0.597824 -0.628573 0.750787 H -0.015536 -0.124571 1.392645 H -0.676453 -0.118918 -0.089586 Water-30water-NPT-pos-1_09370 FINAL SINGLE POINT ENERGY -76.373962988094 Magnitude (Debye) : 1.86611 O -0.599952 -0.632393 0.750748 H -0.036667 -0.132150 1.384030 H -0.656890 -0.106708 -0.086615 Water-30water-NPT-pos-1_09371 FINAL SINGLE POINT ENERGY -76.375297690144 Magnitude (Debye) : 1.88263 O -0.601899 -0.635625 0.750621 H -0.063346 -0.142085 1.368718 H -0.636287 -0.099645 -0.074242 Water-30water-NPT-pos-1_09372 FINAL SINGLE POINT ENERGY -76.375361396889 Magnitude (Debye) : 1.89694 O -0.604022 -0.638613 0.750044 H -0.088936 -0.149250 1.355150 H -0.615677 -0.097375 -0.055019 Water-30water-NPT-pos-1_09373 FINAL SINGLE POINT ENERGY -76.375006314647 Magnitude (Debye) : 1.91348 O -0.606680 -0.641844 0.748809 H -0.106786 -0.148173 1.352252 H -0.596055 -0.097623 -0.034429 Water-30water-NPT-pos-1_09374 FINAL SINGLE POINT ENERGY -76.375330234403 Magnitude (Debye) : 1.93576 O -0.609970 -0.645628 0.747123 H -0.114866 -0.137318 1.363651 H -0.578002 -0.096915 -0.019292 Water-30water-NPT-pos-1_09375 FINAL SINGLE POINT ENERGY -76.375437490275 Magnitude (Debye) : 1.96200 O -0.613622 -0.649848 0.745579 H -0.117399 -0.121091 1.384954 H -0.561576 -0.092533 -0.014576 Water-30water-NPT-pos-1_09376 FINAL SINGLE POINT ENERGY -76.374572136640 Magnitude (Debye) : 1.98568 O -0.617232 -0.654034 0.744701 H -0.120998 -0.106462 1.407886 H -0.546654 -0.084749 -0.020350 Water-30water-NPT-pos-1_09377 FINAL SINGLE POINT ENERGY -76.373367515414 Magnitude (Debye) : 1.99998 O -0.620475 -0.657608 0.744639 H -0.130692 -0.098966 1.425391 H -0.533372 -0.076956 -0.032015 Water-30water-NPT-pos-1_09378 FINAL SINGLE POINT ENERGY -76.373006084638 Magnitude (Debye) : 2.00084 O -0.623191 -0.660123 0.745240 H -0.148667 -0.101188 1.433756 H -0.522156 -0.073508 -0.043465 Water-30water-NPT-pos-1_09379 FINAL SINGLE POINT ENERGY -76.373914516174 Magnitude (Debye) : 1.98724 O -0.625395 -0.661403 0.746202 H -0.174336 -0.112613 1.433048 H -0.513445 -0.077597 -0.049998 Water-30water-NPT-pos-1_09380 FINAL SINGLE POINT ENERGY -76.375113823546 Magnitude (Debye) : 1.96097 O -0.627279 -0.661606 0.747160 H -0.204593 -0.129685 1.427222 H -0.507377 -0.090261 -0.049683 Water-30water-NPT-pos-1_09381 FINAL SINGLE POINT ENERGY -76.375397082207 Magnitude (Debye) : 1.92678 O -0.629187 -0.661207 0.747733 H -0.234372 -0.146239 1.423718 H -0.503579 -0.110176 -0.043754 Water-30water-NPT-pos-1_09382 FINAL SINGLE POINT ENERGY -76.375217760276 Magnitude (Debye) : 1.89199 O -0.631505 -0.660852 0.747682 H -0.258548 -0.155636 1.430776 H -0.501051 -0.133858 -0.036485 Water-30water-NPT-pos-1_09383 FINAL SINGLE POINT ENERGY -76.375474052165 Magnitude (Debye) : 1.86373 O -0.634451 -0.661027 0.747195 H -0.275161 -0.154956 1.451640 H -0.498236 -0.156528 -0.034054 Water-30water-NPT-pos-1_09384 FINAL SINGLE POINT ENERGY -76.375470390448 Magnitude (Debye) : 1.84477 O -0.637967 -0.661803 0.746918 H -0.286652 -0.147122 1.481095 H -0.493504 -0.174152 -0.041498 Water-30water-NPT-pos-1_09385 FINAL SINGLE POINT ENERGY -76.374532744391 Magnitude (Debye) : 1.83234 O -0.641841 -0.662870 0.747463 H -0.297251 -0.137841 1.509402 H -0.485952 -0.185834 -0.058887 Water-30water-NPT-pos-1_09386 FINAL SINGLE POINT ENERGY -76.373071753388 Magnitude (Debye) : 1.82206 O -0.645856 -0.663773 0.749001 H -0.310166 -0.131741 1.528143 H -0.475827 -0.194048 -0.080643 Water-30water-NPT-pos-1_09387 FINAL SINGLE POINT ENERGY -76.372212345530 Magnitude (Debye) : 1.81150 O -0.649866 -0.664144 0.751310 H -0.326677 -0.130896 1.532915 H -0.464130 -0.202479 -0.098975 Water-30water-NPT-pos-1_09388 FINAL SINGLE POINT ENERGY -76.372624703056 Magnitude (Debye) : 1.80052 O -0.653837 -0.663841 0.753987 H -0.346230 -0.134708 1.523843 H -0.451940 -0.213932 -0.107673 Water-30water-NPT-pos-1_09389 FINAL SINGLE POINT ENERGY -76.373674342254 Magnitude (Debye) : 1.79050 O -0.657858 -0.663000 0.756571 H -0.366695 -0.139982 1.505524 H -0.439922 -0.229502 -0.103997 Water-30water-NPT-pos-1_09390 FINAL SINGLE POINT ENERGY -76.374255465816 Magnitude (Debye) : 1.78430 O -0.662136 -0.662019 0.758633 H -0.384823 -0.141330 1.486255 H -0.427995 -0.248476 -0.089298 Water-30water-NPT-pos-1_09391 FINAL SINGLE POINT ENERGY -76.374444141686 Magnitude (Debye) : 1.78659 O -0.666934 -0.661418 0.759965 H -0.397481 -0.133092 1.474909 H -0.415059 -0.268479 -0.069000 Water-30water-NPT-pos-1_09392 FINAL SINGLE POINT ENERGY -76.374826071937 Magnitude (Debye) : 1.80185 O -0.672444 -0.661557 0.760854 H -0.403664 -0.113188 1.475238 H -0.398963 -0.286075 -0.051375 Water-30water-NPT-pos-1_09393 FINAL SINGLE POINT ENERGY -76.375153826740 Magnitude (Debye) : 1.82994 O -0.678682 -0.662387 0.762017 H -0.405333 -0.085298 1.483112 H -0.377386 -0.298438 -0.043694 Water-30water-NPT-pos-1_09394 FINAL SINGLE POINT ENERGY -76.374931229708 Magnitude (Debye) : 1.86489 O -0.685463 -0.663480 0.764014 H -0.405855 -0.056238 1.490544 H -0.349758 -0.305521 -0.047062 Water-30water-NPT-pos-1_09395 FINAL SINGLE POINT ENERGY -76.374017358646 Magnitude (Debye) : 1.89920 O -0.692453 -0.664260 0.766873 H -0.408136 -0.032086 1.490924 H -0.318356 -0.310286 -0.055531 Water-30water-NPT-pos-1_09396 FINAL SINGLE POINT ENERGY -76.373235995563 Magnitude (Debye) : 1.92733 O -0.699294 -0.664255 0.770239 H -0.413867 -0.016297 1.481233 H -0.287167 -0.316603 -0.060694 Water-30water-NPT-pos-1_09397 FINAL SINGLE POINT ENERGY -76.373530821902 Magnitude (Debye) : 1.94622 O -0.705725 -0.663250 0.773658 H -0.423439 -0.009271 1.462240 H -0.259975 -0.327347 -0.056215 Water-30water-NPT-pos-1_09398 FINAL SINGLE POINT ENERGY -76.374651429256 Magnitude (Debye) : 1.95494 O -0.711664 -0.661331 0.776712 H -0.436004 -0.008337 1.438139 H -0.239083 -0.343771 -0.039662 Water-30water-NPT-pos-1_09399 FINAL SINGLE POINT ENERGY -76.375440931676 Magnitude (Debye) : 1.95496 O -0.717227 -0.658861 0.779095 H -0.449698 -0.008137 1.415739 H -0.224609 -0.365546 -0.012830 Water-30water-NPT-pos-1_09400 FINAL SINGLE POINT ENERGY -76.375364294552 Magnitude (Debye) : 1.95066 O -0.722712 -0.656349 0.780725 H -0.462412 -0.002395 1.402309 H -0.214044 -0.390966 0.018456 Water-30water-NPT-pos-1_09401 FINAL SINGLE POINT ENERGY -76.375016679516 Magnitude (Debye) : 1.94760 O -0.728488 -0.654176 0.781901 H -0.473242 0.012370 1.401761 H -0.202437 -0.417466 0.045611 Water-30water-NPT-pos-1_09402 FINAL SINGLE POINT ENERGY -76.375045223667 Magnitude (Debye) : 1.94846 O -0.734814 -0.652346 0.783220 H -0.483320 0.034081 1.412104 H -0.184530 -0.442863 0.061101 Water-30water-NPT-pos-1_09403 FINAL SINGLE POINT ENERGY -76.375038518019 Magnitude (Debye) : 1.95049 O -0.741638 -0.650498 0.785125 H -0.494859 0.056772 1.427267 H -0.158821 -0.466765 0.063780 Water-30water-NPT-pos-1_09404 FINAL SINGLE POINT ENERGY -76.374164738129 Magnitude (Debye) : 1.94816 O -0.748590 -0.648166 0.787610 H -0.509635 0.074455 1.440935 H -0.129329 -0.490364 0.059886 Water-30water-NPT-pos-1_09405 FINAL SINGLE POINT ENERGY -76.372989089405 Magnitude (Debye) : 1.93721 O -0.755207 -0.645035 0.790368 H -0.528312 0.083453 1.448909 H -0.102667 -0.514849 0.058231 Water-30water-NPT-pos-1_09406 FINAL SINGLE POINT ENERGY -76.372887490252 Magnitude (Debye) : 1.91614 O -0.761167 -0.641038 0.793053 H -0.550469 0.082992 1.449782 H -0.084291 -0.540492 0.065532 Water-30water-NPT-pos-1_09407 FINAL SINGLE POINT ENERGY -76.374135096803 Magnitude (Debye) : 1.88590 O -0.766393 -0.636349 0.795387 H -0.574819 0.075137 1.444928 H -0.076662 -0.566713 0.084665 Water-30water-NPT-pos-1_09408 FINAL SINGLE POINT ENERGY -76.375433539073 Magnitude (Debye) : 1.84984 O -0.771074 -0.631336 0.797196 H -0.599492 0.064465 1.438211 H -0.078614 -0.592505 0.114426 Water-30water-NPT-pos-1_09409 FINAL SINGLE POINT ENERGY -76.375374176742 Magnitude (Debye) : 1.81436 O -0.775652 -0.626453 0.798456 H -0.622488 0.056953 1.434971 H -0.085082 -0.616897 0.149734 Water-30water-NPT-pos-1_09410 FINAL SINGLE POINT ENERGY -76.374357033065 Magnitude (Debye) : 1.78802 O -0.780738 -0.622048 0.799368 H -0.642334 0.057403 1.439603 H -0.087784 -0.639387 0.182801 Water-30water-NPT-pos-1_09411 FINAL SINGLE POINT ENERGY -76.374044952715 Magnitude (Debye) : 1.77705 O -0.786857 -0.618159 0.800303 H -0.658540 0.066477 1.452656 H -0.078728 -0.660077 0.206902 Water-30water-NPT-pos-1_09412 FINAL SINGLE POINT ENERGY -76.374284405210 Magnitude (Debye) : 1.78093 O -0.794086 -0.614534 0.801506 H -0.671367 0.080381 1.470367 H -0.056216 -0.679103 0.221524 Water-30water-NPT-pos-1_09413 FINAL SINGLE POINT ENERGY -76.373481578282 Magnitude (Debye) : 1.79416 O -0.801983 -0.610855 0.802922 H -0.681266 0.093594 1.487242 H -0.026592 -0.695871 0.232702 Water-30water-NPT-pos-1_09414 FINAL SINGLE POINT ENERGY -76.372015488945 Magnitude (Debye) : 1.81111 O -0.809920 -0.606903 0.804342 H -0.688619 0.101647 1.498830 H 0.000764 -0.709200 0.247906 Water-30water-NPT-pos-1_09415 FINAL SINGLE POINT ENERGY -76.371689040374 Magnitude (Debye) : 1.82828 O -0.817407 -0.602602 0.805580 H -0.693732 0.102345 1.503002 H 0.018534 -0.718037 0.272026 Water-30water-NPT-pos-1_09416 FINAL SINGLE POINT ENERGY -76.373190691914 Magnitude (Debye) : 1.84410 O -0.824217 -0.597995 0.806528 H -0.696891 0.095983 1.500175 H 0.023511 -0.722015 0.306376 Water-30water-NPT-pos-1_09417 FINAL SINGLE POINT ENERGY -76.375263858858 Magnitude (Debye) : 1.85892 O -0.830419 -0.593219 0.807146 H -0.698376 0.085148 1.493113 H 0.017151 -0.721704 0.348967 Water-30water-NPT-pos-1_09418 FINAL SINGLE POINT ENERGY -76.375954299127 Magnitude (Debye) : 1.87540 O -0.836386 -0.588456 0.807459 H -0.698489 0.074144 1.486351 H 0.005732 -0.718711 0.395064 Water-30water-NPT-pos-1_09419 FINAL SINGLE POINT ENERGY -76.375218219892 Magnitude (Debye) : 1.89810 O -0.842713 -0.583855 0.807556 H -0.697662 0.067595 1.484761 H -0.000784 -0.715441 0.438524 Water-30water-NPT-pos-1_09420 FINAL SINGLE POINT ENERGY -76.375024403007 Magnitude (Debye) : 1.92987 O -0.849888 -0.579448 0.807553 H -0.696669 0.068239 1.491204 H 0.006347 -0.714166 0.474689 Water-30water-NPT-pos-1_09421 FINAL SINGLE POINT ENERGY -76.375440409528 Magnitude (Debye) : 1.96777 O -0.857839 -0.575139 0.807522 H -0.696761 0.075370 1.504787 H 0.027535 -0.715667 0.503201 Water-30water-NPT-pos-1_09422 FINAL SINGLE POINT ENERGY -76.374633135759 Magnitude (Debye) : 2.00389 O -0.865894 -0.570767 0.807506 H -0.699482 0.085540 1.521500 H 0.054121 -0.718985 0.527141 Water-30water-NPT-pos-1_09423 FINAL SINGLE POINT ENERGY -76.372754265632 Magnitude (Debye) : 2.03029 O -0.873243 -0.566177 0.807580 H -0.706229 0.094738 1.536534 H 0.075059 -0.722519 0.549817 Water-30water-NPT-pos-1_09424 FINAL SINGLE POINT ENERGY -76.371673321981 Magnitude (Debye) : 2.04220 O -0.879315 -0.561273 0.807843 H -0.717912 0.100130 1.546237 H 0.082533 -0.724999 0.573002 Water-30water-NPT-pos-1_09425 FINAL SINGLE POINT ENERGY -76.372416570630 Magnitude (Debye) : 2.03813 O -0.883910 -0.556031 0.808376 H -0.734812 0.100744 1.548983 H 0.073859 -0.725876 0.596821 Water-30water-NPT-pos-1_09426 FINAL SINGLE POINT ENERGY -76.374126052287 Magnitude (Debye) : 2.01941 O -0.887216 -0.550502 0.809214 H -0.756600 0.097526 1.545335 H 0.051804 -0.725476 0.620089 Water-30water-NPT-pos-1_09427 FINAL SINGLE POINT ENERGY -76.374980192814 Magnitude (Debye) : 1.99039 O -0.889792 -0.544779 0.810328 H -0.782469 0.093122 1.537832 H 0.024471 -0.725098 0.640684 Water-30water-NPT-pos-1_09428 FINAL SINGLE POINT ENERGY -76.374691979738 Magnitude (Debye) : 1.95822 O -0.892442 -0.538976 0.811622 H -0.811316 0.091284 1.530336 H 0.003576 -0.726827 0.656206 Water-30water-NPT-pos-1_09429 FINAL SINGLE POINT ENERGY -76.374993119493 Magnitude (Debye) : 1.93012 O -0.895846 -0.533211 0.812945 H -0.841943 0.095555 1.526553 H -0.001229 -0.732409 0.665187 Water-30water-NPT-pos-1_09430 FINAL SINGLE POINT ENERGY -76.375982682119 Magnitude (Debye) : 1.90894 O -0.900083 -0.527603 0.814142 H -0.873124 0.107438 1.527982 H 0.010289 -0.741459 0.668270 Water-30water-NPT-pos-1_09431 FINAL SINGLE POINT ENERGY -76.375734923043 Magnitude (Debye) : 1.89231 O -0.904646 -0.522231 0.815146 H -0.903499 0.125409 1.532818 H 0.028990 -0.751141 0.667884 Water-30water-NPT-pos-1_09432 FINAL SINGLE POINT ENERGY -76.374083786297 Magnitude (Debye) : 1.87628 O -0.908909 -0.517086 0.816012 H -0.931512 0.145798 1.537009 H 0.043724 -0.757850 0.666749 Water-30water-NPT-pos-1_09433 FINAL SINGLE POINT ENERGY -76.372728355784 Magnitude (Debye) : 1.85873 O -0.912481 -0.512089 0.816853 H -0.955579 0.164700 1.536453 H 0.046902 -0.758818 0.666843 Water-30water-NPT-pos-1_09434 FINAL SINGLE POINT ENERGY -76.372951804009 Magnitude (Debye) : 1.83991 O -0.915291 -0.507157 0.817762 H -0.974387 0.179503 1.528646 H 0.036085 -0.752754 0.669084 Water-30water-NPT-pos-1_09435 FINAL SINGLE POINT ENERGY -76.374261268204 Magnitude (Debye) : 1.82199 O -0.917572 -0.502234 0.818779 H -0.987181 0.189578 1.513319 H 0.014065 -0.740003 0.673298 Water-30water-NPT-pos-1_09436 FINAL SINGLE POINT ENERGY -76.375022164007 Magnitude (Debye) : 1.80884 O -0.919835 -0.497306 0.819879 H -0.993932 0.196479 1.492429 H -0.011352 -0.722504 0.678232 Water-30water-NPT-pos-1_09437 FINAL SINGLE POINT ENERGY -76.374725634402 Magnitude (Debye) : 1.80597 O -0.922762 -0.492416 0.820980 H -0.995310 0.203730 1.469684 H -0.028983 -0.703282 0.681838 Water-30water-NPT-pos-1_09438 FINAL SINGLE POINT ENERGY -76.374853236870 Magnitude (Debye) : 1.81857 O -0.926871 -0.487699 0.821942 H -0.992385 0.215823 1.449384 H -0.029711 -0.684883 0.682238 Water-30water-NPT-pos-1_09439 FINAL SINGLE POINT ENERGY -76.375731656860 Magnitude (Debye) : 1.84746 O -0.932102 -0.483349 0.822617 H -0.986083 0.236051 1.434378 H -0.013628 -0.667601 0.678994 Water-30water-NPT-pos-1_09440 FINAL SINGLE POINT ENERGY -76.375756864279 Magnitude (Debye) : 1.88720 O -0.937833 -0.479457 0.822953 H -0.976865 0.264177 1.424267 H 0.009913 -0.649796 0.673214 Water-30water-NPT-pos-1_09441 FINAL SINGLE POINT ENERGY -76.374460333758 Magnitude (Debye) : 1.92946 O -0.943311 -0.475879 0.823050 H -0.964968 0.296226 1.415719 H 0.029373 -0.629772 0.666425 Water-30water-NPT-pos-1_09442 FINAL SINGLE POINT ENERGY -76.373124067832 Magnitude (Debye) : 1.96734 O -0.947984 -0.472315 0.823088 H -0.950885 0.326717 1.404669 H 0.036547 -0.606895 0.659653 Water-30water-NPT-pos-1_09443 FINAL SINGLE POINT ENERGY -76.372990714736 Magnitude (Debye) : 1.99671 O -0.951590 -0.468456 0.823232 H -0.935573 0.351155 1.388307 H 0.028261 -0.581700 0.653116 Water-30water-NPT-pos-1_09444 FINAL SINGLE POINT ENERGY -76.373831141620 Magnitude (Debye) : 2.01588 O -0.954183 -0.464088 0.823586 H -0.920379 0.367423 1.365866 H 0.006550 -0.555653 0.646131 Water-30water-NPT-pos-1_09445 FINAL SINGLE POINT ENERGY -76.374207634006 Magnitude (Debye) : 2.02571 O -0.956123 -0.459138 0.824200 H -0.906817 0.376234 1.338582 H -0.021509 -0.530826 0.637026 Water-30water-NPT-pos-1_09446 FINAL SINGLE POINT ENERGY -76.373450600456 Magnitude (Debye) : 2.02991 O -0.958014 -0.453696 0.825076 H -0.896275 0.381027 1.309285 H -0.045215 -0.509421 0.623214 Water-30water-NPT-pos-1_09447 FINAL SINGLE POINT ENERGY -76.372881533747 Magnitude (Debye) : 2.03370 O -0.960407 -0.448004 0.826162 H -0.889695 0.387147 1.281608 H -0.055047 -0.493089 0.602079 Water-30water-NPT-pos-1_09448 FINAL SINGLE POINT ENERGY -76.373363777911 Magnitude (Debye) : 2.03991 O -0.963377 -0.442353 0.827317 H -0.887399 0.399718 1.258627 H -0.049575 -0.482391 0.572824 Water-30water-NPT-pos-1_09449 FINAL SINGLE POINT ENERGY -76.373712432418 Magnitude (Debye) : 2.04620 O -0.966433 -0.436899 0.828341 H -0.889201 0.420687 1.241363 H -0.036681 -0.476819 0.537530 Water-30water-NPT-pos-1_09450 FINAL SINGLE POINT ENERGY -76.373110525466 Magnitude (Debye) : 2.04711 O -0.968897 -0.431547 0.829070 H -0.894691 0.447387 1.228393 H -0.027291 -0.475239 0.500035 Water-30water-NPT-pos-1_09451 FINAL SINGLE POINT ENERGY -76.372345544149 Magnitude (Debye) : 2.03789 O -0.970272 -0.426029 0.829425 H -0.903353 0.474200 1.217039 H -0.029621 -0.476327 0.464141 Water-30water-NPT-pos-1_09452 FINAL SINGLE POINT ENERGY -76.372618231288 Magnitude (Debye) : 2.01650 O -0.970374 -0.420080 0.829397 H -0.914503 0.495549 1.204907 H -0.047223 -0.478885 0.432472 Water-30water-NPT-pos-1_09453 FINAL SINGLE POINT ENERGY -76.374084906475 Magnitude (Debye) : 1.98353 O -0.969341 -0.413556 0.829033 H -0.927282 0.508015 1.190747 H -0.078869 -0.482053 0.405858 Water-30water-NPT-pos-1_09454 FINAL SINGLE POINT ENERGY -76.375514400360 Magnitude (Debye) : 1.94223 O -0.967608 -0.406483 0.828453 H -0.940730 0.511267 1.174625 H -0.118754 -0.485474 0.382801 Water-30water-NPT-pos-1_09455 FINAL SINGLE POINT ENERGY -76.375703479372 Magnitude (Debye) : 1.89866 O -0.965844 -0.399053 0.827870 H -0.953913 0.508220 1.157779 H -0.157435 -0.489367 0.359282 Water-30water-NPT-pos-1_09456 FINAL SINGLE POINT ENERGY -76.375289684881 Magnitude (Debye) : 1.86092 O -0.964712 -0.391604 0.827511 H -0.966034 0.504486 1.142233 H -0.185346 -0.494277 0.330195 Water-30water-NPT-pos-1_09457 FINAL SINGLE POINT ENERGY -76.375397319119 Magnitude (Debye) : 1.83588 O -0.964487 -0.384554 0.827422 H -0.976444 0.506496 1.130027 H -0.198909 -0.500189 0.293198 Water-30water-NPT-pos-1_09458 FINAL SINGLE POINT ENERGY -76.375379580089 Magnitude (Debye) : 1.82493 O -0.964898 -0.378236 0.827367 H -0.984559 0.518119 1.122034 H -0.203082 -0.505779 0.251527 Water-30water-NPT-pos-1_09459 FINAL SINGLE POINT ENERGY -76.374465911474 Magnitude (Debye) : 1.82399 O -0.965431 -0.372701 0.826997 H -0.989756 0.537962 1.117242 H -0.206615 -0.508883 0.211845 Water-30water-NPT-pos-1_09460 FINAL SINGLE POINT ENERGY -76.373267271406 Magnitude (Debye) : 1.82760 O -0.965682 -0.367712 0.826079 H -0.991443 0.560265 1.113369 H -0.216473 -0.507599 0.180220 Water-30water-NPT-pos-1_09461 FINAL SINGLE POINT ENERGY -76.373001189341 Magnitude (Debye) : 1.83212 O -0.965483 -0.362924 0.824548 H -0.989263 0.578412 1.108195 H -0.235748 -0.500957 0.159909 Water-30water-NPT-pos-1_09462 FINAL SINGLE POINT ENERGY -76.373982960908 Magnitude (Debye) : 1.83606 O -0.964899 -0.358054 0.822509 H -0.983252 0.587870 1.100512 H -0.263541 -0.489116 0.150677 Water-30water-NPT-pos-1_09463 FINAL SINGLE POINT ENERGY -76.375136887808 Magnitude (Debye) : 1.83983 O -0.964210 -0.352971 0.820225 H -0.973852 0.587519 1.090413 H -0.295249 -0.473337 0.148533 Water-30water-NPT-pos-1_09464 FINAL SINGLE POINT ENERGY -76.375325287301 Magnitude (Debye) : 1.84595 O -0.963852 -0.347724 0.818089 H -0.961804 0.579981 1.079239 H -0.323460 -0.455707 0.146167 Water-30water-NPT-pos-1_09465 FINAL SINGLE POINT ENERGY -76.375136053301 Magnitude (Debye) : 1.85870 O -0.964243 -0.342560 0.816470 H -0.947913 0.571113 1.069289 H -0.340905 -0.438373 0.135711 Water-30water-NPT-pos-1_09466 FINAL SINGLE POINT ENERGY -76.375533569792 Magnitude (Debye) : 1.88111 O -0.965494 -0.337862 0.815416 H -0.932760 0.567972 1.063094 H -0.345284 -0.422476 0.114127 Water-30water-NPT-pos-1_09467 FINAL SINGLE POINT ENERGY -76.375863417709 Magnitude (Debye) : 1.91110 O -0.967304 -0.333918 0.814552 H -0.916606 0.574894 1.062225 H -0.341034 -0.407862 0.085910 Water-30water-NPT-pos-1_09468 FINAL SINGLE POINT ENERGY -76.375265208906 Magnitude (Debye) : 1.94210 O -0.969184 -0.330672 0.813374 H -0.899669 0.590250 1.066429 H -0.335480 -0.393863 0.059330 Water-30water-NPT-pos-1_09469 FINAL SINGLE POINT ENERGY -76.374127799482 Magnitude (Debye) : 1.96728 O -0.970714 -0.327745 0.811540 H -0.882477 0.607531 1.074006 H -0.334514 -0.380029 0.041373 Water-30water-NPT-pos-1_09470 FINAL SINGLE POINT ENERGY -76.373606484809 Magnitude (Debye) : 1.98239 O -0.971659 -0.324683 0.808953 H -0.865867 0.619435 1.082992 H -0.340934 -0.366353 0.035472 Water-30water-NPT-pos-1_09471 FINAL SINGLE POINT ENERGY -76.374200388475 Magnitude (Debye) : 1.98594 O -0.971995 -0.321164 0.805734 H -0.850710 0.621102 1.092088 H -0.354293 -0.353221 0.041036 Water-30water-NPT-pos-1_09472 FINAL SINGLE POINT ENERGY -76.375072469689 Magnitude (Debye) : 1.97900 O -0.971918 -0.317086 0.802199 H -0.837617 0.611410 1.101050 H -0.371053 -0.341281 0.053497 Water-30water-NPT-pos-1_09473 FINAL SINGLE POINT ENERGY -76.375185678163 Magnitude (Debye) : 1.96542 O -0.971813 -0.312584 0.798798 H -0.826711 0.593123 1.110805 H -0.385223 -0.331266 0.065039 Water-30water-NPT-pos-1_09474 FINAL SINGLE POINT ENERGY -76.374949271182 Magnitude (Debye) : 1.95129 O -0.972119 -0.308007 0.795938 H -0.817474 0.572250 1.123342 H -0.390613 -0.323718 0.067507 Water-30water-NPT-pos-1_09475 FINAL SINGLE POINT ENERGY -76.375293339172 Magnitude (Debye) : 1.94201 O -0.973069 -0.303808 0.793682 H -0.808834 0.555981 1.141100 H -0.384826 -0.318695 0.057625 Water-30water-NPT-pos-1_09476 FINAL SINGLE POINT ENERGY -76.375729819883 Magnitude (Debye) : 1.93855 O -0.974523 -0.300307 0.791671 H -0.799718 0.548870 1.165531 H -0.371220 -0.315653 0.039646 Water-30water-NPT-pos-1_09477 FINAL SINGLE POINT ENERGY -76.375290763098 Magnitude (Debye) : 1.93735 O -0.976097 -0.297487 0.789437 H -0.789838 0.549706 1.195579 H -0.356150 -0.313632 0.021813 Water-30water-NPT-pos-1_09478 FINAL SINGLE POINT ENERGY -76.374160624160 Magnitude (Debye) : 1.93389 O -0.977397 -0.295038 0.786717 H -0.779894 0.552544 1.227757 H -0.345143 -0.311615 0.011355 Water-30water-NPT-pos-1_09479 FINAL SINGLE POINT ENERGY -76.373505254748 Magnitude (Debye) : 1.92550 O -0.978173 -0.292588 0.783508 H -0.771026 0.550683 1.257841 H -0.341123 -0.308811 0.012082 Water-30water-NPT-pos-1_09480 FINAL SINGLE POINT ENERGY -76.374065903487 Magnitude (Debye) : 1.91184 O -0.978380 -0.289890 0.779996 H -0.764166 0.539741 1.282595 H -0.344044 -0.304766 0.023937 Water-30water-NPT-pos-1_09481 FINAL SINGLE POINT ENERGY -76.375214148293 Magnitude (Debye) : 1.89453 O -0.978205 -0.286890 0.776492 H -0.759646 0.518772 1.300725 H -0.350888 -0.299383 0.043113 Water-30water-NPT-pos-1_09482 FINAL SINGLE POINT ENERGY -76.375742489779 Magnitude (Debye) : 1.87728 O -0.978044 -0.283734 0.773358 H -0.757024 0.490320 1.313278 H -0.356074 -0.292855 0.062739 Water-30water-NPT-pos-1_09483 FINAL SINGLE POINT ENERGY -76.375557621939 Magnitude (Debye) : 1.86569 O -0.978388 -0.280745 0.770855 H -0.755049 0.459837 1.323647 H -0.353306 -0.285496 0.075293 Water-30water-NPT-pos-1_09484 FINAL SINGLE POINT ENERGY -76.375557501128 Magnitude (Debye) : 1.86498 O -0.979563 -0.278324 0.768913 H -0.751938 0.433985 1.336644 H -0.339370 -0.277522 0.077036 Water-30water-NPT-pos-1_09485 FINAL SINGLE POINT ENERGY -76.375749897425 Magnitude (Debye) : 1.87599 O -0.981507 -0.276749 0.767113 H -0.746246 0.417309 1.355981 H -0.316780 -0.268961 0.070771 Water-30water-NPT-pos-1_09486 FINAL SINGLE POINT ENERGY -76.375298616340 Magnitude (Debye) : 1.89426 O -0.983817 -0.275976 0.765018 H -0.737962 0.409229 1.381431 H -0.291898 -0.259770 0.063326 Water-30water-NPT-pos-1_09487 FINAL SINGLE POINT ENERGY -76.374073684683 Magnitude (Debye) : 1.91347 O -0.985988 -0.275678 0.762468 H -0.728660 0.404744 1.408751 H -0.271049 -0.250000 0.061112 Water-30water-NPT-pos-1_09488 FINAL SINGLE POINT ENERGY -76.373147290534 Magnitude (Debye) : 1.92884 O -0.987625 -0.275465 0.759562 H -0.720541 0.397981 1.432474 H -0.258262 -0.239838 0.067754 Water-30water-NPT-pos-1_09489 FINAL SINGLE POINT ENERGY -76.373515913892 Magnitude (Debye) : 1.93784 O -0.988549 -0.275063 0.756521 H -0.715429 0.384970 1.448577 H -0.254615 -0.229556 0.083621 Water-30water-NPT-pos-1_09490 FINAL SINGLE POINT ENERGY -76.374857765965 Magnitude (Debye) : 1.94002 O -0.988832 -0.274381 0.753606 H -0.714235 0.364586 1.455729 H -0.258120 -0.219397 0.105984 Water-30water-NPT-pos-1_09491 FINAL SINGLE POINT ENERGY -76.375836319900 Magnitude (Debye) : 1.93713 O -0.988798 -0.273521 0.751056 H -0.716763 0.338531 1.455662 H -0.263915 -0.209445 0.129489 Water-30water-NPT-pos-1_09492 FINAL SINGLE POINT ENERGY -76.375726200606 Magnitude (Debye) : 1.93337 O -0.988934 -0.272748 0.749004 H -0.721705 0.310900 1.453064 H -0.265539 -0.199571 0.147602 Water-30water-NPT-pos-1_09493 FINAL SINGLE POINT ENERGY -76.375361736547 Magnitude (Debye) : 1.93388 O -0.989668 -0.272407 0.747351 H -0.726998 0.286973 1.454450 H -0.258183 -0.189575 0.155613 Water-30water-NPT-pos-1_09494 FINAL SINGLE POINT ENERGY -76.375496537332 Magnitude (Debye) : 1.94089 O -0.991075 -0.272737 0.745768 H -0.730840 0.270696 1.465092 H -0.242213 -0.179526 0.153564 Water-30water-NPT-pos-1_09495 FINAL SINGLE POINT ENERGY -76.375421984287 Magnitude (Debye) : 1.95158 O -0.992818 -0.273702 0.743961 H -0.732931 0.262084 1.485279 H -0.222975 -0.169880 0.145886 Water-30water-NPT-pos-1_09496 FINAL SINGLE POINT ENERGY -76.374416378848 Magnitude (Debye) : 1.96036 O -0.994369 -0.275020 0.741893 H -0.734588 0.257378 1.509875 H -0.207171 -0.161225 0.138246 Water-30water-NPT-pos-1_09497 FINAL SINGLE POINT ENERGY -76.373256703507 Magnitude (Debye) : 1.96259 O -0.995286 -0.276354 0.739741 H -0.737609 0.251805 1.531787 H -0.199774 -0.154000 0.134926 Water-30water-NPT-pos-1_09498 FINAL SINGLE POINT ENERGY -76.373245240321 Magnitude (Debye) : 1.95607 O -0.995350 -0.277473 0.737736 H -0.743200 0.241956 1.545509 H -0.202844 -0.148342 0.137813 Water-30water-NPT-pos-1_09499 FINAL SINGLE POINT ENERGY -76.374540307671 Magnitude (Debye) : 1.94092 O -0.994608 -0.278317 0.736073 H -0.751565 0.226671 1.548798 H -0.215284 -0.144003 0.146233 Water-30water-NPT-pos-1_09500 FINAL SINGLE POINT ENERGY -76.375869690077 Magnitude (Debye) : 1.91957 O -0.993368 -0.279000 0.734874 H -0.761888 0.207088 1.543143 H -0.232906 -0.140284 0.157037 Water-30water-NPT-pos-1_09501 FINAL SINGLE POINT ENERGY -76.375976567267 Magnitude (Debye) : 1.89717 O -0.992146 -0.279792 0.734157 H -0.772474 0.186364 1.533628 H -0.249185 -0.136062 0.165210 Water-30water-NPT-pos-1_09502 FINAL SINGLE POINT ENERGY -76.375410968476 Magnitude (Debye) : 1.88067 O -0.991480 -0.281039 0.733787 H -0.781128 0.168796 1.527675 H -0.257715 -0.130125 0.165803 Water-30water-NPT-pos-1_09503 FINAL SINGLE POINT ENERGY -76.375530658746 Magnitude (Debye) : 1.87510 O -0.991644 -0.282996 0.733495 H -0.785980 0.157808 1.531583 H -0.256048 -0.121873 0.157064 Water-30water-NPT-pos-1_09504 FINAL SINGLE POINT ENERGY -76.375862174645 Magnitude (Debye) : 1.87981 O -0.992465 -0.285651 0.733058 H -0.786435 0.153675 1.546114 H -0.247439 -0.111793 0.141983 Water-30water-NPT-pos-1_09505 FINAL SINGLE POINT ENERGY -76.375121103901 Magnitude (Debye) : 1.88961 O -0.993480 -0.288732 0.732467 H -0.783315 0.153339 1.565774 H -0.238276 -0.101136 0.126314 Water-30water-NPT-pos-1_09506 FINAL SINGLE POINT ENERGY -76.373750095381 Magnitude (Debye) : 1.89909 O -0.994224 -0.291899 0.731884 H -0.778061 0.152620 1.582753 H -0.234362 -0.091218 0.115421 Water-30water-NPT-pos-1_09507 FINAL SINGLE POINT ENERGY -76.373276673064 Magnitude (Debye) : 1.90496 O -0.994403 -0.294897 0.731503 H -0.771934 0.148327 1.591011 H -0.238939 -0.082943 0.112457 Water-30water-NPT-pos-1_09508 FINAL SINGLE POINT ENERGY -76.374295377632 Magnitude (Debye) : 1.90623 O -0.993950 -0.297632 0.731467 H -0.765646 0.139133 1.588120 H -0.252156 -0.076554 0.117786 Water-30water-NPT-pos-1_09509 FINAL SINGLE POINT ENERGY -76.375719092763 Magnitude (Debye) : 1.90395 O -0.993039 -0.300185 0.731853 H -0.759222 0.125692 1.575641 H -0.271065 -0.071482 0.128857 Water-30water-NPT-pos-1_09510 FINAL SINGLE POINT ENERGY -76.376029787843 Magnitude (Debye) : 1.90169 O -0.992060 -0.302796 0.732665 H -0.751905 0.110446 1.558882 H -0.290099 -0.066319 0.140560 Water-30water-NPT-pos-1_09511 FINAL SINGLE POINT ENERGY -76.375386545411 Magnitude (Debye) : 1.90504 O -0.991497 -0.305799 0.733809 H -0.742261 0.096921 1.545581 H -0.302884 -0.059235 0.146826 Water-30water-NPT-pos-1_09512 FINAL SINGLE POINT ENERGY -76.375369485543 Magnitude (Debye) : 1.91826 O -0.991664 -0.309447 0.735109 H -0.728855 0.088090 1.542503 H -0.305790 -0.049099 0.143886 Water-30water-NPT-pos-1_09513 FINAL SINGLE POINT ENERGY -76.375867152660 Magnitude (Debye) : 1.94009 O -0.992450 -0.313715 0.736407 H -0.711479 0.084342 1.551058 H -0.300630 -0.036622 0.132920 Water-30water-NPT-pos-1_09514 FINAL SINGLE POINT ENERGY -76.375361467852 Magnitude (Debye) : 1.96417 O -0.993372 -0.318295 0.737694 H -0.691735 0.083135 1.566350 H -0.293214 -0.024138 0.119013 Water-30water-NPT-pos-1_09515 FINAL SINGLE POINT ENERGY -76.373913758385 Magnitude (Debye) : 1.98350 O -0.993864 -0.322786 0.739089 H -0.672222 0.080798 1.580852 H -0.289614 -0.014303 0.107781 Water-30water-NPT-pos-1_09516 FINAL SINGLE POINT ENERGY -76.373075445612 Magnitude (Debye) : 1.99353 O -0.993513 -0.326887 0.740739 H -0.655314 0.074436 1.588472 H -0.293701 -0.009020 0.102948 Water-30water-NPT-pos-1_09517 FINAL SINGLE POINT ENERGY -76.373739674456 Magnitude (Debye) : 1.99251 O -0.992157 -0.330470 0.742757 H -0.642412 0.062773 1.586451 H -0.306374 -0.008949 0.105441 Water-30water-NPT-pos-1_09518 FINAL SINGLE POINT ENERGY -76.375116712165 Magnitude (Debye) : 1.98126 O -0.989910 -0.333603 0.745211 H -0.633610 0.046294 1.575810 H -0.325516 -0.013350 0.113201 Water-30water-NPT-pos-1_09519 FINAL SINGLE POINT ENERGY -76.375626326266 Magnitude (Debye) : 1.96345 O -0.987155 -0.336536 0.748115 H -0.627525 0.027096 1.561192 H -0.346340 -0.020143 0.121397 Water-30water-NPT-pos-1_09520 FINAL SINGLE POINT ENERGY -76.375087884129 Magnitude (Debye) : 1.94556 O -0.984444 -0.339632 0.751414 H -0.621460 0.008375 1.549837 H -0.362768 -0.026518 0.123746 Water-30water-NPT-pos-1_09521 FINAL SINGLE POINT ENERGY -76.375073764511 Magnitude (Debye) : 1.93403 O -0.982241 -0.343196 0.754962 H -0.612408 -0.006841 1.548656 H -0.370495 -0.030442 0.115732 Water-30water-NPT-pos-1_09522 FINAL SINGLE POINT ENERGY -76.375851673803 Magnitude (Debye) : 1.93058 O -0.980615 -0.347271 0.758577 H -0.598927 -0.017427 1.559863 H -0.369909 -0.032209 0.098049 Water-30water-NPT-pos-1_09523 FINAL SINGLE POINT ENERGY -76.375785567870 Magnitude (Debye) : 1.93132 O -0.979212 -0.351612 0.762171 H -0.582227 -0.024782 1.579123 H -0.365471 -0.034217 0.076385 Water-30water-NPT-pos-1_09524 FINAL SINGLE POINT ENERGY -76.374497317011 Magnitude (Debye) : 1.93065 O -0.977530 -0.355871 0.765784 H -0.565160 -0.031527 1.598594 H -0.362371 -0.039256 0.057776 Water-30water-NPT-pos-1_09525 FINAL SINGLE POINT ENERGY -76.373464841512 Magnitude (Debye) : 1.92498 O -0.975183 -0.359786 0.769514 H -0.550456 -0.039844 1.611255 H -0.364042 -0.049171 0.047434 Water-30water-NPT-pos-1_09526 FINAL SINGLE POINT ENERGY -76.373885527864 Magnitude (Debye) : 1.91335 O -0.972025 -0.363250 0.773458 H -0.539645 -0.050701 1.613263 H -0.371369 -0.064418 0.047376 Water-30water-NPT-pos-1_09527 FINAL SINGLE POINT ENERGY -76.375258659472 Magnitude (Debye) : 1.89706 O -0.968176 -0.366322 0.777693 H -0.532657 -0.063741 1.604645 H -0.382636 -0.084093 0.056069 Water-30water-NPT-pos-1_09528 FINAL SINGLE POINT ENERGY -76.375987751569 Magnitude (Debye) : 1.87988 O -0.964014 -0.369208 0.782271 H -0.527678 -0.077411 1.589263 H -0.393790 -0.106179 0.068577 Water-30water-NPT-pos-1_09529 FINAL SINGLE POINT ENERGY -76.375517480533 Magnitude (Debye) : 1.86810 O -0.960096 -0.372202 0.787183 H -0.521343 -0.089243 1.574042 H -0.399472 -0.128218 0.077869 Water-30water-NPT-pos-1_09530 FINAL SINGLE POINT ENERGY -76.375257400076 Magnitude (Debye) : 1.86813 O -0.956928 -0.375558 0.792310 H -0.509831 -0.096677 1.566382 H -0.395567 -0.148574 0.078262 Water-30water-NPT-pos-1_09531 FINAL SINGLE POINT ENERGY -76.375877681140 Magnitude (Debye) : 1.88168 O -0.954642 -0.379328 0.797436 H -0.491145 -0.098469 1.569752 H -0.382067 -0.167530 0.069459 Water-30water-NPT-pos-1_09532 FINAL SINGLE POINT ENERGY -76.375904944870 Magnitude (Debye) : 1.90402 O -0.952883 -0.383330 0.802406 H -0.466833 -0.095570 1.581063 H -0.363128 -0.186897 0.056745 Water-30water-NPT-pos-1_09533 FINAL SINGLE POINT ENERGY -76.374620337796 Magnitude (Debye) : 1.92776 O -0.951041 -0.387279 0.807209 H -0.441067 -0.090385 1.593119 H -0.344264 -0.208614 0.047107 Water-30water-NPT-pos-1_09534 FINAL SINGLE POINT ENERGY -76.373330359339 Magnitude (Debye) : 1.94702 O -0.948562 -0.390936 0.811919 H -0.418296 -0.085311 1.599080 H -0.329821 -0.233837 0.045676 Water-30water-NPT-pos-1_09535 FINAL SINGLE POINT ENERGY -76.373418382183 Magnitude (Debye) : 1.95854 O -0.945115 -0.394184 0.816627 H -0.401601 -0.081830 1.595088 H -0.321911 -0.262798 0.054296 Water-30water-NPT-pos-1_09536 FINAL SINGLE POINT ENERGY -76.374718592304 Magnitude (Debye) : 1.96139 O -0.940660 -0.397026 0.821420 H -0.391992 -0.080172 1.580989 H -0.320138 -0.295051 0.071345 Water-30water-NPT-pos-1_09537 FINAL SINGLE POINT ENERGY -76.375740579387 Magnitude (Debye) : 1.95716 O -0.935452 -0.399573 0.826362 H -0.388165 -0.079212 1.560247 H -0.321657 -0.329841 0.092048 Water-30water-NPT-pos-1_09538 FINAL SINGLE POINT ENERGY -76.375509295150 Magnitude (Debye) : 1.95019 O -0.929995 -0.402013 0.831468 H -0.386607 -0.076519 1.539289 H -0.321917 -0.366575 0.109620 Water-30water-NPT-pos-1_09539 FINAL SINGLE POINT ENERGY -76.375056152673 Magnitude (Debye) : 1.94603 O -0.924840 -0.404546 0.836644 H -0.382702 -0.068957 1.525453 H -0.316802 -0.405216 0.118113 Water-30water-NPT-pos-1_09540 FINAL SINGLE POINT ENERGY -76.375509663374 Magnitude (Debye) : 1.94719 O -0.920236 -0.407287 0.841698 H -0.373386 -0.054308 1.523079 H -0.305523 -0.446123 0.116117 Water-30water-NPT-pos-1_09541 FINAL SINGLE POINT ENERGY -76.375786648179 Magnitude (Debye) : 1.95056 O -0.915925 -0.410206 0.846461 H -0.359601 -0.033007 1.530418 H -0.291386 -0.489292 0.107776 Water-30water-NPT-pos-1_09542 FINAL SINGLE POINT ENERGY -76.374729532018 Magnitude (Debye) : 1.95006 O -0.911329 -0.413160 0.850883 H -0.345563 -0.008012 1.541008 H -0.279467 -0.533830 0.099828 Water-30water-NPT-pos-1_09543 FINAL SINGLE POINT ENERGY -76.373237197076 Magnitude (Debye) : 1.94085 O -0.905911 -0.415998 0.855006 H -0.335838 0.016978 1.547812 H -0.273889 -0.578186 0.098058 Water-30water-NPT-pos-1_09544 FINAL SINGLE POINT ENERGY -76.372878940659 Magnitude (Debye) : 1.92101 O -0.899387 -0.418623 0.858899 H -0.333266 0.039085 1.546062 H -0.276497 -0.620728 0.105540 Water-30water-NPT-pos-1_09545 FINAL SINGLE POINT ENERGY -76.374000233629 Magnitude (Debye) : 1.89124 O -0.891788 -0.421007 0.862632 H -0.338281 0.057016 1.534191 H -0.286575 -0.660331 0.122250 Water-30water-NPT-pos-1_09546 FINAL SINGLE POINT ENERGY -76.375339166899 Magnitude (Debye) : 1.85461 O -0.883451 -0.423187 0.866278 H -0.348887 0.071444 1.513867 H -0.300982 -0.696869 0.145151 Water-30water-NPT-pos-1_09547 FINAL SINGLE POINT ENERGY -76.375449888304 Magnitude (Debye) : 1.81699 O -0.874968 -0.425253 0.869890 H -0.360932 0.085171 1.489575 H -0.314734 -0.731503 0.168822 Water-30water-NPT-pos-1_09548 FINAL SINGLE POINT ENERGY -76.374666080811 Magnitude (Debye) : 1.78633 O -0.867021 -0.427349 0.873466 H -0.369119 0.102568 1.467206 H -0.322589 -0.766273 0.187419 Water-30water-NPT-pos-1_09549 FINAL SINGLE POINT ENERGY -76.374432682600 Magnitude (Debye) : 1.76906 O -0.860083 -0.429625 0.876927 H -0.369307 0.127342 1.451012 H -0.321559 -0.802511 0.197995 Water-30water-NPT-pos-1_09550 FINAL SINGLE POINT ENERGY -76.374486133855 Magnitude (Debye) : 1.76622 O -0.854161 -0.432147 0.880179 H -0.360992 0.159433 1.440543 H -0.312456 -0.839183 0.202592 Water-30water-NPT-pos-1_09551 FINAL SINGLE POINT ENERGY -76.373550285219 Magnitude (Debye) : 1.77405 O -0.848868 -0.434849 0.883181 H -0.347283 0.194384 1.431076 H -0.298732 -0.873052 0.206571 Water-30water-NPT-pos-1_09552 FINAL SINGLE POINT ENERGY -76.372067413215 Magnitude (Debye) : 1.78791 O -0.843726 -0.437581 0.885941 H -0.332487 0.226027 1.417066 H -0.284116 -0.900448 0.215195 Water-30water-NPT-pos-1_09553 FINAL SINGLE POINT ENERGY -76.371613779735 Magnitude (Debye) : 1.80472 O -0.838389 -0.440202 0.888488 H -0.320005 0.249430 1.394868 H -0.271083 -0.918865 0.231471 Water-30water-NPT-pos-1_09554 FINAL SINGLE POINT ENERGY -76.372883055185 Magnitude (Debye) : 1.82299 O -0.832730 -0.442619 0.890857 H -0.311519 0.262362 1.363568 H -0.260305 -0.927754 0.255557 Water-30water-NPT-pos-1_09555 FINAL SINGLE POINT ENERGY -76.374873647179 Magnitude (Debye) : 1.84262 O -0.826861 -0.444802 0.893099 H -0.306816 0.265803 1.324825 H -0.250539 -0.928770 0.284914 Water-30water-NPT-pos-1_09556 FINAL SINGLE POINT ENERGY -76.375937488175 Magnitude (Debye) : 1.86526 O -0.821113 -0.446800 0.895273 H -0.303810 0.264006 1.282317 H -0.238837 -0.925574 0.314958 Water-30water-NPT-pos-1_09557 FINAL SINGLE POINT ENERGY -76.375749148613 Magnitude (Debye) : 1.89409 O -0.815946 -0.448762 0.897418 H -0.299040 0.263693 1.240679 H -0.221585 -0.922765 0.340600 Water-30water-NPT-pos-1_09558 FINAL SINGLE POINT ENERGY -76.375527828394 Magnitude (Debye) : 1.93116 O -0.811699 -0.450899 0.899508 H -0.289400 0.271328 1.203619 H -0.196728 -0.923739 0.358734 Water-30water-NPT-pos-1_09559 FINAL SINGLE POINT ENERGY -76.375520583151 Magnitude (Debye) : 1.97392 O -0.808295 -0.453347 0.901448 H -0.274752 0.289074 1.172157 H -0.165828 -0.928827 0.370014 Water-30water-NPT-pos-1_09560 FINAL SINGLE POINT ENERGY -76.374573636415 Magnitude (Debye) : 2.01539 O -0.805220 -0.456051 0.903114 H -0.258716 0.313352 1.144810 H -0.133648 -0.935674 0.377978 Water-30water-NPT-pos-1_09561 FINAL SINGLE POINT ENERGY -76.372686616316 Magnitude (Debye) : 2.04802 O -0.801803 -0.458817 0.904390 H -0.246495 0.337728 1.119427 H -0.105675 -0.941257 0.386578 Water-30water-NPT-pos-1_09562 FINAL SINGLE POINT ENERGY -76.371318330490 Magnitude (Debye) : 2.06682 O -0.797519 -0.461439 0.905190 H -0.242318 0.356593 1.094560 H -0.085944 -0.943516 0.398400 Water-30water-NPT-pos-1_09563 FINAL SINGLE POINT ENERGY -76.371543477290 Magnitude (Debye) : 2.06967 O -0.792123 -0.463767 0.905485 H -0.248323 0.366981 1.069809 H -0.075975 -0.942022 0.414080 Water-30water-NPT-pos-1_09564 FINAL SINGLE POINT ENERGY -76.372968271822 Magnitude (Debye) : 2.05702 O -0.785694 -0.465734 0.905314 H -0.264453 0.369071 1.045663 H -0.074407 -0.938121 0.432321 Water-30water-NPT-pos-1_09565 FINAL SINGLE POINT ENERGY -76.374229798413 Magnitude (Debye) : 2.03196 O -0.778612 -0.467370 0.904793 H -0.288641 0.366228 1.023181 H -0.077115 -0.934759 0.450217 Water-30water-NPT-pos-1_09566 FINAL SINGLE POINT ENERGY -76.374610119179 Magnitude (Debye) : 2.00033 O -0.771469 -0.468822 0.904079 H -0.317246 0.364592 1.003591 H -0.078283 -0.935699 0.464129 Water-30water-NPT-pos-1_09567 FINAL SINGLE POINT ENERGY -76.374944635912 Magnitude (Debye) : 1.96900 O -0.764830 -0.470358 0.903301 H -0.346239 0.371184 0.987755 H -0.073018 -0.943676 0.471408 Water-30water-NPT-pos-1_09568 FINAL SINGLE POINT ENERGY -76.375764346921 Magnitude (Debye) : 1.94202 O -0.758920 -0.472259 0.902474 H -0.373177 0.389952 0.975661 H -0.060312 -0.958266 0.472164 Water-30water-NPT-pos-1_09569 FINAL SINGLE POINT ENERGY -76.375905685893 Magnitude (Debye) : 1.91864 O -0.753525 -0.474618 0.901501 H -0.398365 0.418380 0.966365 H -0.043373 -0.975615 0.469216 Water-30water-NPT-pos-1_09570 FINAL SINGLE POINT ENERGY -76.374611983691 Magnitude (Debye) : 1.89563 O -0.748227 -0.477291 0.900251 H -0.423703 0.448715 0.958512 H -0.027019 -0.990491 0.466238 Water-30water-NPT-pos-1_09571 FINAL SINGLE POINT ENERGY -76.372997572618 Magnitude (Debye) : 1.87077 O -0.742692 -0.480031 0.898633 H -0.450759 0.472409 0.950927 H -0.015004 -0.998529 0.466003 Water-30water-NPT-pos-1_09572 FINAL SINGLE POINT ENERGY -76.372571899764 Magnitude (Debye) : 1.84387 O -0.736804 -0.482626 0.896624 H -0.479918 0.483592 0.942888 H -0.008760 -0.997388 0.469636 Water-30water-NPT-pos-1_09573 FINAL SINGLE POINT ENERGY -76.373531250336 Magnitude (Debye) : 1.81645 O -0.730685 -0.484967 0.894282 H -0.510461 0.480516 0.934154 H -0.007049 -0.987103 0.476514 Water-30water-NPT-pos-1_09574 FINAL SINGLE POINT ENERGY -76.374621087594 Magnitude (Debye) : 1.79162 O -0.724668 -0.487089 0.891746 H -0.540924 0.465999 0.924874 H -0.006055 -0.969984 0.484448 Water-30water-NPT-pos-1_09575 FINAL SINGLE POINT ENERGY -76.374668125179 Magnitude (Debye) : 1.77449 O -0.719221 -0.489207 0.889204 H -0.569514 0.447298 0.915445 H -0.000203 -0.949877 0.490293 Water-30water-NPT-pos-1_09576 FINAL SINGLE POINT ENERGY -76.374260874224 Magnitude (Debye) : 1.77107 O -0.714764 -0.491729 0.886822 H -0.594655 0.434351 0.906325 H 0.015520 -0.930346 0.491348 Water-30water-NPT-pos-1_09577 FINAL SINGLE POINT ENERGY -76.374656701253 Magnitude (Debye) : 1.78440 O -0.711424 -0.495084 0.884637 H -0.615667 0.434843 0.897784 H 0.042312 -0.912433 0.487131 Water-30water-NPT-pos-1_09578 FINAL SINGLE POINT ENERGY -76.375166931219 Magnitude (Debye) : 1.81148 O -0.708944 -0.499392 0.882534 H -0.633000 0.448543 0.889813 H 0.076308 -0.894231 0.479872 Water-30water-NPT-pos-1_09579 FINAL SINGLE POINT ENERGY -76.374478284664 Magnitude (Debye) : 1.84517 O -0.706857 -0.504355 0.880312 H -0.647646 0.467541 0.882319 H 0.110848 -0.872789 0.473093 Water-30water-NPT-pos-1_09580 FINAL SINGLE POINT ENERGY -76.373202859518 Magnitude (Debye) : 1.87854 O -0.704723 -0.509493 0.877776 H -0.660480 0.482029 0.875359 H 0.139717 -0.846098 0.469863 Water-30water-NPT-pos-1_09581 FINAL SINGLE POINT ENERGY -76.372939962617 Magnitude (Debye) : 1.90681 O -0.702262 -0.514390 0.874797 H -0.672135 0.485081 0.869203 H 0.159106 -0.813851 0.471868 Water-30water-NPT-pos-1_09582 FINAL SINGLE POINT ENERGY -76.374158549314 Magnitude (Debye) : 1.92748 O -0.699390 -0.518808 0.871334 H -0.683183 0.474405 0.864278 H 0.168409 -0.777337 0.479164 Water-30water-NPT-pos-1_09583 FINAL SINGLE POINT ENERGY -76.375629602025 Magnitude (Debye) : 1.94030 O -0.696230 -0.522740 0.867442 H -0.694305 0.452606 0.861096 H 0.170469 -0.739040 0.490226 Water-30water-NPT-pos-1_09584 FINAL SINGLE POINT ENERGY -76.375810201506 Magnitude (Debye) : 1.94783 O -0.693078 -0.526422 0.863254 H -0.706415 0.426854 0.860172 H 0.171131 -0.702055 0.502307 Water-30water-NPT-pos-1_09585 FINAL SINGLE POINT ENERGY -76.375001868105 Magnitude (Debye) : 1.95492 O -0.690276 -0.530291 0.858925 H -0.720699 0.407106 0.861968 H 0.177229 -0.669170 0.512438 Water-30water-NPT-pos-1_09586 FINAL SINGLE POINT ENERGY -76.374930022139 Magnitude (Debye) : 1.96534 O -0.687997 -0.534746 0.854539 H -0.738374 0.401344 0.866863 H 0.192789 -0.641892 0.519005 Water-30water-NPT-pos-1_09587 FINAL SINGLE POINT ENERGY -76.375450893753 Magnitude (Debye) : 1.97786 O -0.686101 -0.539798 0.850052 H -0.760058 0.409803 0.875023 H 0.216116 -0.620211 0.522705 Water-30water-NPT-pos-1_09588 FINAL SINGLE POINT ENERGY -76.374944118443 Magnitude (Debye) : 1.98680 O -0.684241 -0.545006 0.845347 H -0.785209 0.424698 0.886199 H 0.241016 -0.603270 0.525778 Water-30water-NPT-pos-1_09589 FINAL SINGLE POINT ENERGY -76.373530849658 Magnitude (Debye) : 1.98637 O -0.682085 -0.549779 0.840330 H -0.812297 0.435841 0.899694 H 0.260630 -0.590111 0.530437 Water-30water-NPT-pos-1_09590 FINAL SINGLE POINT ENERGY -76.372830423528 Magnitude (Debye) : 1.97346 O -0.679455 -0.553673 0.834971 H -0.839470 0.435644 0.914598 H 0.270367 -0.579958 0.537903 Water-30water-NPT-pos-1_09591 FINAL SINGLE POINT ENERGY -76.373714987674 Magnitude (Debye) : 1.94784 O -0.676369 -0.556506 0.829313 H -0.865183 0.420982 0.930090 H 0.269158 -0.572210 0.548165 Water-30water-NPT-pos-1_09592 FINAL SINGLE POINT ENERGY -76.375322360583 Magnitude (Debye) : 1.91184 O -0.673034 -0.558390 0.823446 H -0.888624 0.393433 0.945688 H 0.259787 -0.566364 0.560090 Water-30water-NPT-pos-1_09593 FINAL SINGLE POINT ENERGY -76.375967403740 Magnitude (Debye) : 1.87064 O -0.669806 -0.559717 0.817481 H -0.910063 0.358992 0.961522 H 0.248504 -0.561950 0.571723 Water-30water-NPT-pos-1_09594 FINAL SINGLE POINT ENERGY -76.375317437717 Magnitude (Debye) : 1.83213 O -0.667074 -0.561092 0.811502 H -0.930935 0.326831 0.978490 H 0.243128 -0.558475 0.580932 Water-30water-NPT-pos-1_09595 FINAL SINGLE POINT ENERGY -76.374845989451 Magnitude (Debye) : 1.80414 O -0.665059 -0.563107 0.805516 H -0.953053 0.305646 0.997903 H 0.249035 -0.555345 0.586473 Water-30water-NPT-pos-1_09596 FINAL SINGLE POINT ENERGY -76.374988603344 Magnitude (Debye) : 1.78977 O -0.663700 -0.565997 0.799480 H -0.976707 0.298287 1.020314 H 0.265404 -0.551854 0.588779 Water-30water-NPT-pos-1_09597 FINAL SINGLE POINT ENERGY -76.374360227680 Magnitude (Debye) : 1.78635 O -0.662755 -0.569515 0.793375 H -0.999473 0.299939 1.044512 H 0.285814 -0.547332 0.589569 Water-30water-NPT-pos-1_09598 FINAL SINGLE POINT ENERGY -76.372767533039 Magnitude (Debye) : 1.78899 O -0.661988 -0.573173 0.787250 H -1.017428 0.302271 1.068004 H 0.302433 -0.541352 0.590716 Water-30water-NPT-pos-1_09599 FINAL SINGLE POINT ENERGY -76.371753086138 Magnitude (Debye) : 1.79395 O -0.661254 -0.576543 0.781182 H -1.027250 0.298343 1.088303 H 0.309598 -0.533807 0.593443 Water-30water-NPT-pos-1_09600 FINAL SINGLE POINT ENERGY -76.372450920172 Magnitude (Debye) : 1.79938 O -0.660524 -0.579402 0.775239 H -1.027423 0.284799 1.103873 H 0.305385 -0.524831 0.598069 Water-30water-NPT-pos-1_09601 FINAL SINGLE POINT ENERGY -76.374234088311 Magnitude (Debye) : 1.80511 O -0.659891 -0.581773 0.769451 H -1.018583 0.262284 1.114610 H 0.291985 -0.514667 0.604034 Water-30water-NPT-pos-1_09602 FINAL SINGLE POINT ENERGY -76.375373717843 Magnitude (Debye) : 1.81306 O -0.659550 -0.583930 0.763784 H -1.003471 0.235332 1.122128 H 0.275345 -0.503554 0.610069 Water-30water-NPT-pos-1_09603 FINAL SINGLE POINT ENERGY -76.375207622360 Magnitude (Debye) : 1.82733 O -0.659731 -0.586346 0.758124 H -0.986399 0.211533 1.129706 H 0.263428 -0.491667 0.614575 Water-30water-NPT-pos-1_09604 FINAL SINGLE POINT ENERGY -76.375136652423 Magnitude (Debye) : 1.85188 O -0.660550 -0.589502 0.752307 H -0.971689 0.198587 1.141140 H 0.262338 -0.479253 0.616305 Water-30water-NPT-pos-1_09605 FINAL SINGLE POINT ENERGY -76.375869798739 Magnitude (Debye) : 1.88603 O -0.661907 -0.593540 0.746239 H -0.961296 0.199266 1.158202 H 0.272249 -0.466980 0.614968 Water-30water-NPT-pos-1_09606 FINAL SINGLE POINT ENERGY -76.375911099987 Magnitude (Debye) : 1.92343 O -0.663529 -0.598098 0.740008 H -0.953945 0.208984 1.178919 H 0.287387 -0.456096 0.611155 Water-30water-NPT-pos-1_09607 FINAL SINGLE POINT ENERGY -76.374639541590 Magnitude (Debye) : 1.95593 O -0.665113 -0.602545 0.733829 H -0.946881 0.219269 1.198914 H 0.300027 -0.448127 0.605697 Water-30water-NPT-pos-1_09608 FINAL SINGLE POINT ENERGY -76.373459141989 Magnitude (Debye) : 1.97746 O -0.666425 -0.606325 0.727920 H -0.937936 0.222671 1.213998 H 0.304315 -0.444391 0.599130 Water-30water-NPT-pos-1_09609 FINAL SINGLE POINT ENERGY -76.373689978757 Magnitude (Debye) : 1.98502 O -0.667365 -0.609131 0.722416 H -0.926371 0.215214 1.221752 H 0.298016 -0.445656 0.591486 Water-30water-NPT-pos-1_09610 FINAL SINGLE POINT ENERGY -76.374985805167 Magnitude (Debye) : 1.97842 O -0.667986 -0.610959 0.717339 H -0.912884 0.196991 1.222130 H 0.282921 -0.451981 0.582271 Water-30water-NPT-pos-1_09611 FINAL SINGLE POINT ENERGY -76.375749815750 Magnitude (Debye) : 1.96057 O -0.668503 -0.612110 0.712585 H -0.899378 0.172170 1.217683 H 0.264544 -0.462724 0.570489 Water-30water-NPT-pos-1_09612 FINAL SINGLE POINT ENERGY -76.375269710518 Magnitude (Debye) : 1.93773 O -0.669218 -0.613128 0.707933 H -0.888500 0.148327 1.213298 H 0.250552 -0.476782 0.554819 Water-30water-NPT-pos-1_09613 FINAL SINGLE POINT ENERGY -76.374977114134 Magnitude (Debye) : 1.91724 O -0.670367 -0.614602 0.703120 H -0.882599 0.133742 1.214506 H 0.247117 -0.493131 0.534161 Water-30water-NPT-pos-1_09614 FINAL SINGLE POINT ENERGY -76.375745077668 Magnitude (Debye) : 1.90262 O -0.671958 -0.616809 0.697998 H -0.882104 0.132315 1.223954 H 0.254729 -0.511272 0.508507 Water-30water-NPT-pos-1_09615 FINAL SINGLE POINT ENERGY -76.375917939499 Magnitude (Debye) : 1.89142 O -0.673781 -0.619542 0.692656 H -0.884802 0.140591 1.239041 H 0.267723 -0.531062 0.479344 Water-30water-NPT-pos-1_09616 FINAL SINGLE POINT ENERGY -76.374543018339 Magnitude (Debye) : 1.87872 O -0.675564 -0.622326 0.687334 H -0.887109 0.150852 1.253826 H 0.278091 -0.552190 0.449069 Water-30water-NPT-pos-1_09617 FINAL SINGLE POINT ENERGY -76.373007576429 Magnitude (Debye) : 1.86133 O -0.677112 -0.624748 0.682249 H -0.885849 0.156102 1.262650 H 0.279484 -0.573952 0.420010 Water-30water-NPT-pos-1_09618 FINAL SINGLE POINT ENERGY -76.372897960443 Magnitude (Debye) : 1.83881 O -0.678364 -0.626618 0.677513 H -0.879145 0.152632 1.262238 H 0.269115 -0.595382 0.393669 Water-30water-NPT-pos-1_09619 FINAL SINGLE POINT ENERGY -76.374075836987 Magnitude (Debye) : 1.81301 O -0.679411 -0.627990 0.673124 H -0.866577 0.140622 1.252342 H 0.248213 -0.615475 0.370288 Water-30water-NPT-pos-1_09620 FINAL SINGLE POINT ENERGY -76.374905967916 Magnitude (Debye) : 1.78818 O -0.680496 -0.629157 0.668976 H -0.849035 0.124170 1.235842 H 0.221745 -0.633419 0.348656 Water-30water-NPT-pos-1_09621 FINAL SINGLE POINT ENERGY -76.374405663436 Magnitude (Debye) : 1.77118 O -0.681960 -0.630606 0.664878 H -0.828313 0.110734 1.218285 H 0.197143 -0.648804 0.326281 Water-30water-NPT-pos-1_09622 FINAL SINGLE POINT ENERGY -76.373953438667 Magnitude (Debye) : 1.76935 O -0.684115 -0.632855 0.660628 H -0.806150 0.108553 1.205777 H 0.181203 -0.661652 0.300370 Water-30water-NPT-pos-1_09623 FINAL SINGLE POINT ENERGY -76.374753672619 Magnitude (Debye) : 1.78540 O -0.687065 -0.636140 0.656147 H -0.783026 0.121436 1.200938 H 0.176028 -0.672110 0.269651 Water-30water-NPT-pos-1_09624 FINAL SINGLE POINT ENERGY -76.375229351987 Magnitude (Debye) : 1.81499 O -0.690623 -0.640226 0.651557 H -0.758065 0.145402 1.200564 H 0.177662 -0.680120 0.235492 Water-30water-NPT-pos-1_09625 FINAL SINGLE POINT ENERGY -76.374162637813 Magnitude (Debye) : 1.85022 O -0.694410 -0.644581 0.647063 H -0.730335 0.171706 1.198240 H 0.179036 -0.685503 0.201020 Water-30water-NPT-pos-1_09626 FINAL SINGLE POINT ENERGY -76.372796645311 Magnitude (Debye) : 1.88443 O -0.698032 -0.648687 0.642817 H -0.699836 0.192102 1.188370 H 0.173876 -0.688266 0.169353 Water-30water-NPT-pos-1_09627 FINAL SINGLE POINT ENERGY -76.372813305975 Magnitude (Debye) : 1.91375 O -0.701212 -0.652210 0.638875 H -0.667473 0.201637 1.168099 H 0.158818 -0.688784 0.142349 Water-30water-NPT-pos-1_09628 FINAL SINGLE POINT ENERGY -76.374298690996 Magnitude (Debye) : 1.93670 O -0.703847 -0.655039 0.635218 H -0.634591 0.199405 1.137583 H 0.133942 -0.687828 0.120011 Water-30water-NPT-pos-1_09629 FINAL SINGLE POINT ENERGY -76.375660581331 Magnitude (Debye) : 1.95419 O -0.706039 -0.657307 0.631787 H -0.602443 0.188683 1.099767 H 0.102560 -0.686532 0.100289 Water-30water-NPT-pos-1_09630 FINAL SINGLE POINT ENERGY -76.375442178697 Magnitude (Debye) : 1.96987 O -0.708074 -0.659374 0.628502 H -0.571625 0.176584 1.059756 H 0.070254 -0.686319 0.079325 Water-30water-NPT-pos-1_09631 FINAL SINGLE POINT ENERGY -76.374403406521 Magnitude (Debye) : 1.98881 O -0.710303 -0.661711 0.625291 H -0.541842 0.171916 1.023200 H 0.042688 -0.688696 0.052703 Water-30water-NPT-pos-1_09632 FINAL SINGLE POINT ENERGY -76.374178163635 Magnitude (Debye) : 2.01331 O -0.712911 -0.664608 0.622106 H -0.512554 0.180223 0.993523 H 0.022449 -0.694898 0.017920 Water-30water-NPT-pos-1_09633 FINAL SINGLE POINT ENERGY -76.374112818088 Magnitude (Debye) : 2.03971 O -0.715727 -0.667909 0.618908 H -0.484187 0.199419 0.970149 H 0.007354 -0.705576 -0.023639 Water-30water-NPT-pos-1_09634 FINAL SINGLE POINT ENERGY -76.372849154339 Magnitude (Debye) : 2.06062 O -0.718314 -0.671125 0.615611 H -0.458401 0.221480 0.949917 H -0.007778 -0.720728 -0.067337 Water-30water-NPT-pos-1_09635 FINAL SINGLE POINT ENERGY -76.371121687894 Magnitude (Debye) : 2.06974 O -0.720224 -0.673751 0.612078 H -0.437131 0.237791 0.929685 H -0.027923 -0.739886 -0.107731 Water-30water-NPT-pos-1_09636 FINAL SINGLE POINT ENERGY -76.370649607225 Magnitude (Debye) : 2.06397 O -0.721181 -0.675476 0.608168 H -0.421630 0.242700 0.907649 H -0.055941 -0.762359 -0.140644 Water-30water-NPT-pos-1_09637 FINAL SINGLE POINT ENERGY -76.372097999184 Magnitude (Debye) : 2.04308 O -0.721134 -0.676239 0.603788 H -0.411995 0.234598 0.883535 H -0.092136 -0.787458 -0.164198 Water-30water-NPT-pos-1_09638 FINAL SINGLE POINT ENERGY -76.374364651100 Magnitude (Debye) : 2.00947 O -0.720268 -0.676231 0.598939 H -0.406925 0.216121 0.858411 H -0.134487 -0.814679 -0.179179 Water-30water-NPT-pos-1_09639 FINAL SINGLE POINT ENERGY -76.375638156258 Magnitude (Debye) : 1.96845 O -0.718977 -0.675871 0.593724 H -0.403613 0.194002 0.834403 H -0.179232 -0.843929 -0.189012 Water-30water-NPT-pos-1_09640 FINAL SINGLE POINT ENERGY -76.375574649302 Magnitude (Debye) : 1.92790 O -0.717780 -0.675718 0.588342 H -0.398102 0.177566 0.814043 H -0.221931 -0.875601 -0.198895 Water-30water-NPT-pos-1_09641 FINAL SINGLE POINT ENERGY -76.375650116314 Magnitude (Debye) : 1.89532 O -0.717121 -0.676217 0.583010 H -0.386788 0.174328 0.798885 H -0.259142 -0.910145 -0.213420 Water-30water-NPT-pos-1_09642 FINAL SINGLE POINT ENERGY -76.376027591355 Magnitude (Debye) : 1.87342 O -0.717130 -0.677416 0.577866 H -0.368594 0.184501 0.788132 H -0.289956 -0.947092 -0.233544 Water-30water-NPT-pos-1_09643 FINAL SINGLE POINT ENERGY -76.375191287041 Magnitude (Debye) : 1.85948 O -0.717595 -0.678981 0.572892 H -0.345456 0.200739 0.778898 H -0.315902 -0.984461 -0.255750 Water-30water-NPT-pos-1_09644 FINAL SINGLE POINT ENERGY -76.373133518397 Magnitude (Debye) : 1.84920 O -0.718172 -0.680496 0.567950 H -0.320620 0.213494 0.767915 H -0.339315 -1.019309 -0.274367 Water-30water-NPT-pos-1_09645 FINAL SINGLE POINT ENERGY -76.371627039588 Magnitude (Debye) : 1.83993 O -0.718581 -0.681681 0.562896 H -0.296879 0.215608 0.752849 H -0.361873 -1.048949 -0.284638 Water-30water-NPT-pos-1_09646 FINAL SINGLE POINT ENERGY -76.371998087807 Magnitude (Debye) : 1.83114 O -0.718693 -0.682432 0.557664 H -0.275748 0.203931 0.732668 H -0.384044 -1.071907 -0.284520 Water-30water-NPT-pos-1_09647 FINAL SINGLE POINT ENERGY -76.373796302825 Magnitude (Debye) : 1.82402 O -0.718551 -0.682798 0.552312 H -0.257144 0.179447 0.707577 H -0.405119 -1.088446 -0.275279 Water-30water-NPT-pos-1_09648 FINAL SINGLE POINT ENERGY -76.375291200036 Magnitude (Debye) : 1.82158 O -0.718374 -0.682963 0.547027 H -0.239155 0.147053 0.678815 H -0.423492 -1.100746 -0.261321 Water-30water-NPT-pos-1_09649 FINAL SINGLE POINT ENERGY -76.375498980850 Magnitude (Debye) : 1.82868 O -0.718521 -0.683208 0.542082 H -0.218099 0.114622 0.648253 H -0.437208 -1.112503 -0.249026 Water-30water-NPT-pos-1_09650 FINAL SINGLE POINT ENERGY -76.375477648752 Magnitude (Debye) : 1.84978 O -0.719360 -0.683815 0.537712 H -0.189819 0.090073 0.617632 H -0.444867 -1.127506 -0.244029 Water-30water-NPT-pos-1_09651 FINAL SINGLE POINT ENERGY -76.376012160758 Magnitude (Debye) : 1.88468 O -0.721000 -0.684897 0.533949 H -0.152724 0.076582 0.587801 H -0.446603 -1.147475 -0.247819 Water-30water-NPT-pos-1_09652 FINAL SINGLE POINT ENERGY -76.375762881218 Magnitude (Debye) : 1.92698 O -0.723143 -0.686315 0.530553 H -0.110004 0.070469 0.558808 H -0.444254 -1.171071 -0.256762 Water-30water-NPT-pos-1_09653 FINAL SINGLE POINT ENERGY -76.373966200144 Magnitude (Debye) : 1.96780 O -0.725229 -0.687824 0.527124 H -0.068088 0.064615 0.530711 H -0.440477 -1.195141 -0.264695 Water-30water-NPT-pos-1_09654 FINAL SINGLE POINT ENERGY -76.372001160469 Magnitude (Debye) : 1.99995 O -0.726710 -0.689226 0.523285 H -0.033411 0.052954 0.504037 H -0.437693 -1.216715 -0.266257 Water-30water-NPT-pos-1_09655 FINAL SINGLE POINT ENERGY -76.371568124590 Magnitude (Debye) : 2.01931 O -0.727217 -0.690420 0.518809 H -0.010327 0.032415 0.479659 H -0.437499 -1.234277 -0.258725 Water-30water-NPT-pos-1_09656 FINAL SINGLE POINT ENERGY -76.372885669839 Magnitude (Debye) : 2.02446 O -0.726629 -0.691390 0.513661 H -0.000273 0.003156 0.458468 H -0.440471 -1.248273 -0.242484 Water-30water-NPT-pos-1_09657 FINAL SINGLE POINT ENERGY -76.374514437192 Magnitude (Debye) : 2.01669 O -0.725101 -0.692190 0.508008 H -0.001303 -0.031554 0.441073 H -0.446178 -1.261212 -0.220773 Water-30water-NPT-pos-1_09658 FINAL SINGLE POINT ENERGY -76.374850483609 Magnitude (Debye) : 2.00050 O -0.723071 -0.692964 0.502169 H -0.007798 -0.065530 0.427549 H -0.453436 -1.277227 -0.198683 Water-30water-NPT-pos-1_09659 FINAL SINGLE POINT ENERGY -76.374297263082 Magnitude (Debye) : 1.98280 O -0.721167 -0.693970 0.496488 H -0.011344 -0.090829 0.417315 H -0.460979 -1.300546 -0.181036 Water-30water-NPT-pos-1_09660 FINAL SINGLE POINT ENERGY -76.374713517749 Magnitude (Debye) : 1.96886 O -0.719902 -0.695501 0.491148 H -0.004631 -0.101314 0.409410 H -0.468329 -1.332920 -0.169649 Water-30water-NPT-pos-1_09661 FINAL SINGLE POINT ENERGY -76.375677763005 Magnitude (Debye) : 1.95802 O -0.719296 -0.697699 0.486054 H 0.012948 -0.097201 0.403150 H -0.476098 -1.371967 -0.162266 Water-30water-NPT-pos-1_09662 FINAL SINGLE POINT ENERGY -76.375182582000 Magnitude (Debye) : 1.94490 O -0.718885 -0.700484 0.480940 H 0.034729 -0.085035 0.398378 H -0.485346 -1.412296 -0.154426 Water-30water-NPT-pos-1_09663 FINAL SINGLE POINT ENERGY -76.373460241017 Magnitude (Debye) : 1.92443 O -0.718103 -0.703678 0.475563 H 0.052066 -0.073048 0.395080 H -0.496769 -1.448219 -0.142204 Water-30water-NPT-pos-1_09664 FINAL SINGLE POINT ENERGY -76.372430672554 Magnitude (Debye) : 1.89449 O -0.716579 -0.707117 0.469822 H 0.058775 -0.067463 0.393033 H -0.510319 -1.475842 -0.123741 Water-30water-NPT-pos-1_09665 FINAL SINGLE POINT ENERGY -76.373080834879 Magnitude (Debye) : 1.85586 O -0.714237 -0.710670 0.463784 H 0.052577 -0.071293 0.391732 H -0.525186 -1.494041 -0.099571 Water-30water-NPT-pos-1_09666 FINAL SINGLE POINT ENERGY -76.374440500826 Magnitude (Debye) : 1.81169 O -0.711295 -0.714239 0.457660 H 0.035282 -0.084105 0.390410 H -0.539967 -1.504772 -0.072341 Water-30water-NPT-pos-1_09667 FINAL SINGLE POINT ENERGY -76.374598015957 Magnitude (Debye) : 1.76800 O -0.708253 -0.717791 0.451769 H 0.012851 -0.101811 0.388081 H -0.552948 -1.512706 -0.046098 Water-30water-NPT-pos-1_09668 FINAL SINGLE POINT ENERGY -76.373251271723 Magnitude (Debye) : 1.73349 O -0.705819 -0.721436 0.446439 H -0.005314 -0.117124 0.383612 H -0.562547 -1.523603 -0.024956 Water-30water-NPT-pos-1_09669 FINAL SINGLE POINT ENERGY -76.372572433275 Magnitude (Debye) : 1.71602 O -0.704650 -0.725411 0.441885 H -0.010081 -0.122700 0.375963 H -0.567803 -1.541220 -0.011288 Water-30water-NPT-pos-1_09670 FINAL SINGLE POINT ENERGY -76.373217533531 Magnitude (Debye) : 1.71721 O -0.704919 -0.729870 0.438109 H 0.000855 -0.116984 0.364665 H -0.568565 -1.564734 -0.004663 Water-30water-NPT-pos-1_09671 FINAL SINGLE POINT ENERGY -76.373040527452 Magnitude (Debye) : 1.73226 O -0.706206 -0.734734 0.434926 H 0.020949 -0.106077 0.350139 H -0.565289 -1.589335 -0.002599 Water-30water-NPT-pos-1_09672 FINAL SINGLE POINT ENERGY -76.371645898299 Magnitude (Debye) : 1.75438 O -0.707863 -0.739816 0.432090 H 0.040385 -0.098719 0.333432 H -0.558734 -1.609238 -0.002240 Water-30water-NPT-pos-1_09673 FINAL SINGLE POINT ENERGY -76.370904231001 Magnitude (Debye) : 1.77854 O -0.709373 -0.744971 0.429396 H 0.051522 -0.101369 0.315728 H -0.549723 -1.620292 -0.001564 Water-30water-NPT-pos-1_09674 FINAL SINGLE POINT ENERGY -76.372110049621 Magnitude (Debye) : 1.80202 O -0.710474 -0.750126 0.426732 H 0.050759 -0.116616 0.297962 H -0.538984 -1.621164 0.000158 Water-30water-NPT-pos-1_09675 FINAL SINGLE POINT ENERGY -76.374454890932 Magnitude (Debye) : 1.82415 O -0.711186 -0.755265 0.424100 H 0.038820 -0.143063 0.280526 H -0.527032 -1.613605 0.002326 Water-30water-NPT-pos-1_09676 FINAL SINGLE POINT ENERGY -76.375774703803 Magnitude (Debye) : 1.84664 O -0.711824 -0.760456 0.421615 H 0.020893 -0.175377 0.262996 H -0.514107 -1.602094 0.003223 Water-30water-NPT-pos-1_09677 FINAL SINGLE POINT ENERGY -76.375236580820 Magnitude (Debye) : 1.87361 O -0.712953 -0.765874 0.419490 H 0.005944 -0.205069 0.243988 H -0.500258 -1.592580 0.000587 Water-30water-NPT-pos-1_09678 FINAL SINGLE POINT ENERGY -76.374850165569 Magnitude (Debye) : 1.90890 O -0.715120 -0.771744 0.417929 H 0.002861 -0.223855 0.221759 H -0.485684 -1.590012 -0.007301 Water-30water-NPT-pos-1_09679 FINAL SINGLE POINT ENERGY -76.375491746937 Magnitude (Debye) : 1.95140 O -0.718392 -0.778142 0.416948 H 0.013489 -0.229285 0.195983 H -0.471249 -1.595736 -0.020428 Water-30water-NPT-pos-1_09680 FINAL SINGLE POINT ENERGY -76.375112129295 Magnitude (Debye) : 1.99386 O -0.722207 -0.784945 0.416281 H 0.030566 -0.226200 0.168913 H -0.458674 -1.607017 -0.036773 Water-30water-NPT-pos-1_09681 FINAL SINGLE POINT ENERGY -76.373193787657 Magnitude (Debye) : 2.02745 O -0.725780 -0.791995 0.415521 H 0.043782 -0.221944 0.144121 H -0.450118 -1.619136 -0.053279 Water-30water-NPT-pos-1_09682 FINAL SINGLE POINT ENERGY -76.371635861066 Magnitude (Debye) : 2.04607 O -0.728512 -0.799208 0.414314 H 0.045534 -0.221998 0.124670 H -0.447459 -1.627926 -0.067161 Water-30water-NPT-pos-1_09683 FINAL SINGLE POINT ENERGY -76.371957637733 Magnitude (Debye) : 2.04714 O -0.730127 -0.806570 0.412463 H 0.032761 -0.228613 0.112171 H -0.451784 -1.631221 -0.076774 Water-30water-NPT-pos-1_09684 FINAL SINGLE POINT ENERGY -76.373693303988 Magnitude (Debye) : 2.03116 O -0.730702 -0.814111 0.409979 H 0.006997 -0.240696 0.106417 H -0.463155 -1.629333 -0.082006 Water-30water-NPT-pos-1_09685 FINAL SINGLE POINT ENERGY -76.374919034932 Magnitude (Debye) : 2.00191 O -0.730653 -0.821916 0.407090 H -0.025852 -0.253825 0.105233 H -0.480602 -1.624992 -0.084344 Water-30water-NPT-pos-1_09686 FINAL SINGLE POINT ENERGY -76.374758968053 Magnitude (Debye) : 1.96674 O -0.730658 -0.830135 0.404220 H -0.056584 -0.260866 0.104749 H -0.502384 -1.622697 -0.086584 Water-30water-NPT-pos-1_09687 FINAL SINGLE POINT ENERGY -76.374874783174 Magnitude (Debye) : 1.93429 O -0.731371 -0.838894 0.401825 H -0.076654 -0.255012 0.100994 H -0.526540 -1.627059 -0.091905 Water-30water-NPT-pos-1_09688 FINAL SINGLE POINT ENERGY -76.375914170489 Magnitude (Debye) : 1.90939 O -0.732999 -0.848115 0.400125 H -0.084243 -0.235236 0.092716 H -0.551603 -1.640227 -0.102336 Water-30water-NPT-pos-1_09689 FINAL SINGLE POINT ENERGY -76.375729211347 Magnitude (Debye) : 1.89046 O -0.735200 -0.857505 0.398976 H -0.085337 -0.208098 0.082237 H -0.576934 -1.660167 -0.117586 Water-30water-NPT-pos-1_09690 FINAL SINGLE POINT ENERGY -76.373617624875 Magnitude (Debye) : 1.87296 O -0.737458 -0.866794 0.398028 H -0.088130 -0.183030 0.073143 H -0.602421 -1.681621 -0.135369 Water-30water-NPT-pos-1_09691 FINAL SINGLE POINT ENERGY -76.371390432909 Magnitude (Debye) : 1.85358 O -0.739408 -0.875872 0.396955 H -0.098348 -0.167465 0.068071 H -0.627949 -1.698775 -0.152833 Water-30water-NPT-pos-1_09692 FINAL SINGLE POINT ENERGY -76.370921600417 Magnitude (Debye) : 1.83166 O -0.740925 -0.884761 0.395574 H -0.118071 -0.165053 0.067992 H -0.653116 -1.707408 -0.167845 Water-30water-NPT-pos-1_09693 FINAL SINGLE POINT ENERGY -76.372299894286 Magnitude (Debye) : 1.80868 O -0.742112 -0.893583 0.393894 H -0.145970 -0.175416 0.072154 H -0.677256 -1.705824 -0.179632 Water-30water-NPT-pos-1_09694 FINAL SINGLE POINT ENERGY -76.373882311350 Magnitude (Debye) : 1.78805 O -0.743277 -0.902545 0.392120 H -0.177601 -0.194045 0.078116 H -0.699590 -1.695047 -0.189002 Water-30water-NPT-pos-1_09695 FINAL SINGLE POINT ENERGY -76.374209362577 Magnitude (Debye) : 1.77528 O -0.744882 -0.911938 0.390650 H -0.206042 -0.212662 0.082034 H -0.719430 -1.678642 -0.198344 Water-30water-NPT-pos-1_09696 FINAL SINGLE POINT ENERGY -76.374176789669 Magnitude (Debye) : 1.77703 O -0.747380 -0.922002 0.389962 H -0.224353 -0.222106 0.079987 H -0.736349 -1.661877 -0.211243 Water-30water-NPT-pos-1_09697 FINAL SINGLE POINT ENERGY -76.375015612028 Magnitude (Debye) : 1.79724 O -0.750931 -0.932660 0.390369 H -0.230085 -0.218554 0.070631 H -0.750219 -1.649703 -0.231205 Water-30water-NPT-pos-1_09698 FINAL SINGLE POINT ENERGY -76.375486214839 Magnitude (Debye) : 1.83294 O -0.755284 -0.943489 0.391798 H -0.227179 -0.206824 0.056582 H -0.761115 -1.644047 -0.259484 Water-30water-NPT-pos-1_09699 FINAL SINGLE POINT ENERGY -76.374359752381 Magnitude (Debye) : 1.87552 O -0.760005 -0.954055 0.393815 H -0.222430 -0.195948 0.042543 H -0.769188 -1.642764 -0.293645 Water-30water-NPT-pos-1_09700 FINAL SINGLE POINT ENERGY -76.372502164761 Magnitude (Debye) : 1.91614 O -0.764729 -0.964158 0.395840 H -0.221445 -0.193456 0.032781 H -0.774655 -1.641509 -0.328550 Water-30water-NPT-pos-1_09701 FINAL SINGLE POINT ENERGY -76.371647977108 Magnitude (Debye) : 1.94875 O -0.769249 -0.973806 0.397371 H -0.227170 -0.203092 0.029973 H -0.777819 -1.636414 -0.358696 Water-30water-NPT-pos-1_09702 FINAL SINGLE POINT ENERGY -76.372509823000 Magnitude (Debye) : 1.97018 O -0.773528 -0.983128 0.398113 H -0.239756 -0.224561 0.034899 H -0.779077 -1.625546 -0.380030 Water-30water-NPT-pos-1_09703 FINAL SINGLE POINT ENERGY -76.374084482069 Magnitude (Debye) : 1.97982 O -0.777692 -0.992362 0.398042 H -0.256543 -0.253531 0.046369 H -0.778894 -1.609210 -0.390841 Water-30water-NPT-pos-1_09704 FINAL SINGLE POINT ENERGY -76.374742638552 Magnitude (Debye) : 1.98012 O -0.782037 -1.001840 0.397422 H -0.272189 -0.281881 0.061383 H -0.777776 -1.589844 -0.392196 Water-30water-NPT-pos-1_09705 FINAL SINGLE POINT ENERGY -76.374518552449 Magnitude (Debye) : 1.97672 O -0.786937 -1.011878 0.396745 H -0.280139 -0.299883 0.076276 H -0.776199 -1.571734 -0.388092 Water-30water-NPT-pos-1_09706 FINAL SINGLE POINT ENERGY -76.374748819938 Magnitude (Debye) : 1.97585 O -0.792620 -1.022489 0.396527 H -0.276454 -0.301777 0.089255 H -0.774481 -1.560110 -0.384710 Water-30water-NPT-pos-1_09707 FINAL SINGLE POINT ENERGY -76.375205223609 Magnitude (Debye) : 1.97942 O -0.798959 -1.033208 0.397037 H -0.263171 -0.290529 0.102111 H -0.772665 -1.559097 -0.387784 Water-30water-NPT-pos-1_09708 FINAL SINGLE POINT ENERGY -76.374725938695 Magnitude (Debye) : 1.98325 O -0.805574 -1.043414 0.398163 H -0.246571 -0.275243 0.118482 H -0.770603 -1.569287 -0.398830 Water-30water-NPT-pos-1_09709 FINAL SINGLE POINT ENERGY -76.373258818582 Magnitude (Debye) : 1.98076 O -0.812076 -1.052729 0.399506 H -0.232961 -0.265041 0.141146 H -0.768195 -1.587309 -0.413904 Water-30water-NPT-pos-1_09710 FINAL SINGLE POINT ENERGY -76.371966600497 Magnitude (Debye) : 1.96727 O -0.818205 -1.061096 0.400616 H -0.226392 -0.265760 0.171035 H -0.765496 -1.607958 -0.426449 Water-30water-NPT-pos-1_09711 FINAL SINGLE POINT ENERGY -76.372063974001 Magnitude (Debye) : 1.94134 O -0.823865 -1.068669 0.401202 H -0.228187 -0.279332 0.207393 H -0.762622 -1.626553 -0.430873 Water-30water-NPT-pos-1_09712 FINAL SINGLE POINT ENERGY -76.373468777689 Magnitude (Debye) : 1.90445 O -0.829144 -1.075735 0.401216 H -0.236860 -0.303825 0.248233 H -0.759591 -1.640135 -0.424390 Water-30water-NPT-pos-1_09713 FINAL SINGLE POINT ENERGY -76.374788566888 Magnitude (Debye) : 1.86078 O -0.834323 -1.082684 0.400850 H -0.248030 -0.333529 0.290939 H -0.756182 -1.647865 -0.407480 Water-30water-NPT-pos-1_09714 FINAL SINGLE POINT ENERGY -76.374983826979 Magnitude (Debye) : 1.81746 O -0.839853 -1.089939 0.400478 H -0.255087 -0.360050 0.333140 H -0.751819 -1.651204 -0.383876 Water-30water-NPT-pos-1_09715 FINAL SINGLE POINT ENERGY -76.374646311170 Magnitude (Debye) : 1.78395 O -0.846171 -1.097714 0.400583 H -0.252097 -0.376159 0.373559 H -0.745490 -1.653801 -0.360108 Water-30water-NPT-pos-1_09716 FINAL SINGLE POINT ENERGY -76.374401221699 Magnitude (Debye) : 1.76806 O -0.853427 -1.105753 0.401637 H -0.238223 -0.381131 0.412004 H -0.735815 -1.660308 -0.343646 Water-30water-NPT-pos-1_09717 FINAL SINGLE POINT ENERGY -76.373924934977 Magnitude (Debye) : 1.77070 O -0.861389 -1.113482 0.403920 H -0.218579 -0.381234 0.448299 H -0.721562 -1.673484 -0.338932 Water-30water-NPT-pos-1_09718 FINAL SINGLE POINT ENERGY -76.372854800169 Magnitude (Debye) : 1.78604 O -0.869630 -1.120490 0.407352 H -0.200381 -0.384609 0.481648 H -0.702537 -1.691578 -0.344036 Water-30water-NPT-pos-1_09719 FINAL SINGLE POINT ENERGY -76.371627717910 Magnitude (Debye) : 1.80710 O -0.877723 -1.126735 0.411558 H -0.189312 -0.397028 0.511028 H -0.679964 -1.709299 -0.352100 Water-30water-NPT-pos-1_09720 FINAL SINGLE POINT ENERGY -76.371423897345 Magnitude (Debye) : 1.82898 O -0.885362 -1.132414 0.416112 H -0.188180 -0.420637 0.535759 H -0.655933 -1.721108 -0.355744 Water-30water-NPT-pos-1_09721 FINAL SINGLE POINT ENERGY -76.372758268224 Magnitude (Debye) : 1.84895 O -0.892437 -1.137828 0.420695 H -0.196562 -0.453937 0.555906 H -0.632552 -1.723519 -0.350063 Water-30water-NPT-pos-1_09722 FINAL SINGLE POINT ENERGY -76.374588458505 Magnitude (Debye) : 1.86614 O -0.899085 -1.143318 0.425138 H -0.210597 -0.491916 0.572568 H -0.611296 -1.715852 -0.333645 Water-30water-NPT-pos-1_09723 FINAL SINGLE POINT ENERGY -76.375424922147 Magnitude (Debye) : 1.88235 O -0.905708 -1.149225 0.429430 H -0.223383 -0.526761 0.588002 H -0.592553 -1.700383 -0.308792 Water-30water-NPT-pos-1_09724 FINAL SINGLE POINT ENERGY -76.375273574015 Magnitude (Debye) : 1.90220 O -0.912826 -1.155722 0.433738 H -0.227688 -0.550639 0.605080 H -0.575232 -1.682165 -0.281383 Water-30water-NPT-pos-1_09725 FINAL SINGLE POINT ENERGY -76.375123623485 Magnitude (Debye) : 1.92996 O -0.920746 -1.162595 0.438420 H -0.221207 -0.560488 0.625766 H -0.556838 -1.667748 -0.259404 Water-30water-NPT-pos-1_09726 FINAL SINGLE POINT ENERGY -76.375110693577 Magnitude (Debye) : 1.96414 O -0.929300 -1.169320 0.443841 H -0.209088 -0.559990 0.649892 H -0.535052 -1.661978 -0.248860 Water-30water-NPT-pos-1_09727 FINAL SINGLE POINT ENERGY -76.374541693648 Magnitude (Debye) : 1.99699 O -0.937919 -1.175478 0.450058 H -0.200048 -0.556016 0.675739 H -0.510369 -1.664775 -0.249274 Water-30water-NPT-pos-1_09728 FINAL SINGLE POINT ENERGY -76.373266746139 Magnitude (Debye) : 2.01963 O -0.945909 -1.180979 0.456772 H -0.201357 -0.554409 0.701390 H -0.486622 -1.671771 -0.254295 Water-30water-NPT-pos-1_09729 FINAL SINGLE POINT ENERGY -76.372444746655 Magnitude (Debye) : 2.02611 O -0.952739 -1.185950 0.463575 H -0.216661 -0.558221 0.725600 H -0.468628 -1.677827 -0.256461 Water-30water-NPT-pos-1_09730 FINAL SINGLE POINT ENERGY -76.373066996982 Magnitude (Debye) : 2.01417 O -0.958210 -1.190609 0.470144 H -0.245634 -0.567403 0.748181 H -0.459875 -1.679477 -0.250742 Water-30water-NPT-pos-1_09731 FINAL SINGLE POINT ENERGY -76.374535517254 Magnitude (Debye) : 1.98489 O -0.962509 -1.195215 0.476295 H -0.284136 -0.578768 0.770270 H -0.461471 -1.675643 -0.235646 Water-30water-NPT-pos-1_09732 FINAL SINGLE POINT ENERGY -76.375432372967 Magnitude (Debye) : 1.94301 O -0.966185 -1.200050 0.481982 H -0.325043 -0.586424 0.794378 H -0.471784 -1.667675 -0.213341 Water-30water-NPT-pos-1_09733 FINAL SINGLE POINT ENERGY -76.375401085868 Magnitude (Debye) : 1.89694 O -0.969979 -1.205285 0.487352 H -0.361038 -0.584000 0.823509 H -0.486384 -1.659178 -0.189442 Water-30water-NPT-pos-1_09734 FINAL SINGLE POINT ENERGY -76.375139312801 Magnitude (Debye) : 1.85605 O -0.974488 -1.210767 0.492804 H -0.389159 -0.569072 0.858755 H -0.498857 -1.655091 -0.171704 Water-30water-NPT-pos-1_09735 FINAL SINGLE POINT ENERGY -76.374892429165 Magnitude (Debye) : 1.82490 O -0.979878 -1.216016 0.498869 H -0.412502 -0.545753 0.897447 H -0.503620 -1.659014 -0.166086 Water-30water-NPT-pos-1_09736 FINAL SINGLE POINT ENERGY -76.374006224361 Magnitude (Debye) : 1.80103 O -0.985875 -1.220605 0.505817 H -0.436599 -0.521773 0.934430 H -0.499590 -1.670006 -0.171890 Water-30water-NPT-pos-1_09737 FINAL SINGLE POINT ENERGY -76.372099203545 Magnitude (Debye) : 1.77957 O -0.991998 -1.224432 0.513491 H -0.465441 -0.503996 0.964781 H -0.490425 -1.682844 -0.181944 Water-30water-NPT-pos-1_09738 FINAL SINGLE POINT ENERGY -76.370409944652 Magnitude (Debye) : 1.75792 O -0.997849 -1.227635 0.521528 H -0.500186 -0.496175 0.985483 H -0.481174 -1.691541 -0.187711 Water-30water-NPT-pos-1_09739 FINAL SINGLE POINT ENERGY -76.370269812341 Magnitude (Debye) : 1.73619 O -1.003271 -1.230462 0.529576 H -0.539394 -0.498400 0.995998 H -0.475513 -1.692014 -0.183291 Water-30water-NPT-pos-1_09740 FINAL SINGLE POINT ENERGY -76.371410392149 Magnitude (Debye) : 1.71627 O -1.008387 -1.233231 0.537364 H -0.579554 -0.507010 0.998407 H -0.474750 -1.682887 -0.166676 Water-30water-NPT-pos-1_09741 FINAL SINGLE POINT ENERGY -76.372395248555 Magnitude (Debye) : 1.70211 O -1.013566 -1.236295 0.544734 H -0.615857 -0.515030 0.997098 H -0.477530 -1.665534 -0.139890 Water-30water-NPT-pos-1_09742 FINAL SINGLE POINT ENERGY -76.372593627179 Magnitude (Debye) : 1.70054 O -1.019338 -1.239914 0.551730 H -0.643851 -0.514480 0.997176 H -0.479653 -1.643899 -0.108841 Water-30water-NPT-pos-1_09743 FINAL SINGLE POINT ENERGY -76.372813662886 Magnitude (Debye) : 1.71857 O -1.026206 -1.244012 0.558714 H -0.661862 -0.501173 1.001321 H -0.474694 -1.623466 -0.081968 Water-30water-NPT-pos-1_09744 FINAL SINGLE POINT ENERGY -76.373779616639 Magnitude (Debye) : 1.75672 O -1.034376 -1.248150 0.566203 H -0.671985 -0.478016 1.007852 H -0.457222 -1.608388 -0.065840 Water-30water-NPT-pos-1_09745 FINAL SINGLE POINT ENERGY -76.374430199156 Magnitude (Debye) : 1.80727 O -1.043560 -1.251874 0.574413 H -0.678268 -0.452510 1.012550 H -0.427729 -1.598454 -0.059793 Water-30water-NPT-pos-1_09746 FINAL SINGLE POINT ENERGY -76.373597555898 Magnitude (Debye) : 1.86024 O -1.053082 -1.254960 0.583117 H -0.684413 -0.431969 1.011695 H -0.393129 -1.589985 -0.056616 Water-30water-NPT-pos-1_09747 FINAL SINGLE POINT ENERGY -76.372362418329 Magnitude (Debye) : 1.90808 O -1.062237 -1.257360 0.591905 H -0.692793 -0.420836 1.003549 H -0.362109 -1.579343 -0.048314 Water-30water-NPT-pos-1_09748 FINAL SINGLE POINT ENERGY -76.372421554050 Magnitude (Debye) : 1.94641 O -1.070552 -1.259127 0.600429 H -0.704320 -0.419979 0.988525 H -0.341176 -1.564865 -0.029902 Water-30water-NPT-pos-1_09749 FINAL SINGLE POINT ENERGY -76.373826410044 Magnitude (Debye) : 1.97337 O -1.077869 -1.260407 0.608463 H -0.718522 -0.426641 0.968899 H -0.333229 -1.547014 -0.000196 Water-30water-NPT-pos-1_09750 FINAL SINGLE POINT ENERGY -76.375016002393 Magnitude (Debye) : 1.98988 O -1.084360 -1.261435 0.615931 H -0.733744 -0.434795 0.948307 H -0.337126 -1.528055 0.038431 Water-30water-NPT-pos-1_09751 FINAL SINGLE POINT ENERGY -76.374629731051 Magnitude (Debye) : 2.00016 O -1.090504 -1.262454 0.622939 H -0.747836 -0.436766 0.930719 H -0.347375 -1.511728 0.080414 Water-30water-NPT-pos-1_09752 FINAL SINGLE POINT ENERGY -76.373394596725 Magnitude (Debye) : 2.01035 O -1.096952 -1.263527 0.629806 H -0.759537 -0.426933 0.918771 H -0.354843 -1.502572 0.118164 Water-30water-NPT-pos-1_09753 FINAL SINGLE POINT ENERGY -76.373206712480 Magnitude (Debye) : 2.02384 O -1.104194 -1.264413 0.636924 H -0.769630 -0.405530 0.912482 H -0.350907 -1.504225 0.145548 Water-30water-NPT-pos-1_09754 FINAL SINGLE POINT ENERGY -76.373676168455 Magnitude (Debye) : 2.03763 O -1.112163 -1.264719 0.644447 H -0.780428 -0.378458 0.909706 H -0.334264 -1.517176 0.162321 Water-30water-NPT-pos-1_09755 FINAL SINGLE POINT ENERGY -76.372934541953 Magnitude (Debye) : 2.04488 O -1.120248 -1.264158 0.652200 H -0.794152 -0.353428 0.907733 H -0.312247 -1.538462 0.173996 Water-30water-NPT-pos-1_09756 FINAL SINGLE POINT ENERGY -76.371396679554 Magnitude (Debye) : 2.04009 O -1.127749 -1.262641 0.659888 H -0.811891 -0.336489 0.904496 H -0.294770 -1.563698 0.187283 Water-30water-NPT-pos-1_09757 FINAL SINGLE POINT ENERGY -76.370978728196 Magnitude (Debye) : 2.02125 O -1.134212 -1.260249 0.667281 H -0.833395 -0.330476 0.898954 H -0.289069 -1.588957 0.206803 Water-30water-NPT-pos-1_09758 FINAL SINGLE POINT ENERGY -76.372467540007 Magnitude (Debye) : 1.98929 O -1.139530 -1.257210 0.674262 H -0.857237 -0.334563 0.891093 H -0.298124 -1.611591 0.234365 Water-30water-NPT-pos-1_09759 FINAL SINGLE POINT ENERGY -76.374752136238 Magnitude (Debye) : 1.94760 O -1.143926 -1.253876 0.680820 H -0.881037 -0.344246 0.881783 H -0.320640 -1.630573 0.269230 Water-30water-NPT-pos-1_09760 FINAL SINGLE POINT ENERGY -76.375965091302 Magnitude (Debye) : 1.90242 O -1.147917 -1.250648 0.687046 H -0.901857 -0.352192 0.872451 H -0.351159 -1.646877 0.308481 Water-30water-NPT-pos-1_09761 FINAL SINGLE POINT ENERGY -76.375654232562 Magnitude (Debye) : 1.86275 O -1.152233 -1.247798 0.693136 H -0.917014 -0.351030 0.864388 H -0.380605 -1.663660 0.347659 Water-30water-NPT-pos-1_09762 FINAL SINGLE POINT ENERGY -76.375245874178 Magnitude (Debye) : 1.83716 O -1.157572 -1.245261 0.699345 H -0.925094 -0.337826 0.857867 H -0.399147 -1.685117 0.382442 Water-30water-NPT-pos-1_09763 FINAL SINGLE POINT ENERGY -76.375306162166 Magnitude (Debye) : 1.82864 O -1.164204 -1.242705 0.705828 H -0.926282 -0.316368 0.851955 H -0.402110 -1.713084 0.411270 Water-30water-NPT-pos-1_09764 FINAL SINGLE POINT ENERGY -76.374383198214 Magnitude (Debye) : 1.83383 O -1.171788 -1.239867 0.712531 H -0.921709 -0.294472 0.845280 H -0.393488 -1.744327 0.436207 Water-30water-NPT-pos-1_09765 FINAL SINGLE POINT ENERGY -76.372219398117 Magnitude (Debye) : 1.84747 O -1.179666 -1.236707 0.719282 H -0.912669 -0.279593 0.836866 H -0.382090 -1.772456 0.460663 Water-30water-NPT-pos-1_09766 FINAL SINGLE POINT ENERGY -76.370644067166 Magnitude (Debye) : 1.86548 O -1.187249 -1.233328 0.725923 H -0.900231 -0.276233 0.826415 H -0.375880 -1.791689 0.487054 Water-30water-NPT-pos-1_09767 FINAL SINGLE POINT ENERGY -76.371164204590 Magnitude (Debye) : 1.88535 O -1.194189 -1.229890 0.732356 H -0.885066 -0.285201 0.814224 H -0.379548 -1.798852 0.516170 Water-30water-NPT-pos-1_09768 FINAL SINGLE POINT ENERGY -76.373437385494 Magnitude (Debye) : 1.90566 O -1.200407 -1.226581 0.738549 H -0.867301 -0.303726 0.800974 H -0.394168 -1.793842 0.547440 Water-30water-NPT-pos-1_09769 FINAL SINGLE POINT ENERGY -76.375558283593 Magnitude (Debye) : 1.92655 O -1.206100 -1.223568 0.744526 H -0.846433 -0.326143 0.787482 H -0.417131 -1.779729 0.579322 Water-30water-NPT-pos-1_09770 FINAL SINGLE POINT ENERGY -76.375810163785 Magnitude (Debye) : 1.95037 O -1.211725 -1.220891 0.750356 H -0.821599 -0.345641 0.774435 H -0.442070 -1.762740 0.609706 Water-30water-NPT-pos-1_09771 FINAL SINGLE POINT ENERGY -76.374626594376 Magnitude (Debye) : 1.98057 O -1.217862 -1.218348 0.756130 H -0.792469 -0.357261 0.762190 H -0.460133 -1.751128 0.636539 Water-30water-NPT-pos-1_09772 FINAL SINGLE POINT ENERGY -76.373768469788 Magnitude (Debye) : 2.01808 O -1.224849 -1.215569 0.761895 H -0.760310 -0.360469 0.750812 H -0.464619 -1.751515 0.658727 Water-30water-NPT-pos-1_09773 FINAL SINGLE POINT ENERGY -76.372939828623 Magnitude (Debye) : 2.05836 O -1.232408 -1.212304 0.767601 H -0.728099 -0.358865 0.740302 H -0.456750 -1.764497 0.676645 Water-30water-NPT-pos-1_09774 FINAL SINGLE POINT ENERGY -76.370847510029 Magnitude (Debye) : 2.09357 O -1.239755 -1.208576 0.773132 H -0.699480 -0.357484 0.730760 H -0.445040 -1.784904 0.691486 Water-30water-NPT-pos-1_09775 FINAL SINGLE POINT ENERGY -76.368299909734 Magnitude (Debye) : 2.11686 O -1.246066 -1.204555 0.778372 H -0.677553 -0.360323 0.722359 H -0.439155 -1.806123 0.704272 Water-30water-NPT-pos-1_09776 FINAL SINGLE POINT ENERGY -76.367284936373 Magnitude (Debye) : 2.12428 O -1.250796 -1.200436 0.783243 H -0.664155 -0.369246 0.715257 H -0.445684 -1.823238 0.715523 Water-30water-NPT-pos-1_09777 FINAL SINGLE POINT ENERGY -76.368690030194 Magnitude (Debye) : 2.11455 O -1.253760 -1.196386 0.787705 H -0.659547 -0.383776 0.709486 H -0.467158 -1.833992 0.725367 Water-30water-NPT-pos-1_09778 FINAL SINGLE POINT ENERGY -76.371530333040 Magnitude (Debye) : 2.08861 O -1.255130 -1.192536 0.791759 H -0.662268 -0.401222 0.704894 H -0.502171 -1.838986 0.733685 Water-30water-NPT-pos-1_09779 FINAL SINGLE POINT ENERGY -76.373760813665 Magnitude (Debye) : 2.05032 O -1.255418 -1.188941 0.795445 H -0.669225 -0.417120 0.701111 H -0.545567 -1.841881 0.740169 Water-30water-NPT-pos-1_09780 FINAL SINGLE POINT ENERGY -76.374414621512 Magnitude (Debye) : 2.00693 O -1.255393 -1.185523 0.798834 H -0.676319 -0.426366 0.697583 H -0.589187 -1.849191 0.744333 Water-30water-NPT-pos-1_09781 FINAL SINGLE POINT ENERGY -76.374846236125 Magnitude (Debye) : 1.96702 O -1.255796 -1.182087 0.802003 H -0.679940 -0.425379 0.693795 H -0.624832 -1.867894 0.745640 Water-30water-NPT-pos-1_09782 FINAL SINGLE POINT ENERGY -76.375780678682 Magnitude (Debye) : 1.93551 O -1.256913 -1.178500 0.804986 H -0.678674 -0.414403 0.689608 H -0.649309 -1.900123 0.743830 Water-30water-NPT-pos-1_09783 FINAL SINGLE POINT ENERGY -76.375454933132 Magnitude (Debye) : 1.91134 O -1.258442 -1.174876 0.807746 H -0.673689 -0.397766 0.685398 H -0.666177 -1.940015 0.739157 Water-30water-NPT-pos-1_09784 FINAL SINGLE POINT ENERGY -76.373234754804 Magnitude (Debye) : 1.89063 O -1.259831 -1.171476 0.810199 H -0.667460 -0.381626 0.681830 H -0.681668 -1.977469 0.732223 Water-30water-NPT-pos-1_09785 FINAL SINGLE POINT ENERGY -76.370991661386 Magnitude (Debye) : 1.87061 O -1.260641 -1.168523 0.812260 H -0.662234 -0.371355 0.679506 H -0.700461 -2.003705 0.723621 Water-30water-NPT-pos-1_09786 FINAL SINGLE POINT ENERGY -76.370653690192 Magnitude (Debye) : 1.85056 O -1.260681 -1.166120 0.813867 H -0.659215 -0.370113 0.678745 H -0.724394 -2.013903 0.713733 Water-30water-NPT-pos-1_09787 FINAL SINGLE POINT ENERGY -76.372344223668 Magnitude (Debye) : 1.83132 O -1.260012 -1.164242 0.815005 H -0.658341 -0.378470 0.679513 H -0.752619 -2.007858 0.702607 Water-30water-NPT-pos-1_09788 FINAL SINGLE POINT ENERGY -76.374321367654 Magnitude (Debye) : 1.81523 O -1.258928 -1.162721 0.815715 H -0.658320 -0.394512 0.681437 H -0.781883 -1.990203 0.689797 Water-30water-NPT-pos-1_09789 FINAL SINGLE POINT ENERGY -76.374815399799 Magnitude (Debye) : 1.80667 O -1.257925 -1.161239 0.816115 H -0.656757 -0.414216 0.683866 H -0.806922 -1.970223 0.674172 Water-30water-NPT-pos-1_09790 FINAL SINGLE POINT ENERGY -76.374569591586 Magnitude (Debye) : 1.81131 O -1.257567 -1.159431 0.816379 H -0.650652 -0.432471 0.686023 H -0.822082 -1.959133 0.654009 Water-30water-NPT-pos-1_09791 FINAL SINGLE POINT ENERGY -76.375296290947 Magnitude (Debye) : 1.83235 O -1.258181 -1.157200 0.816646 H -0.637607 -0.445079 0.687307 H -0.824862 -1.963105 0.628075 Water-30water-NPT-pos-1_09792 FINAL SINGLE POINT ENERGY -76.375923072147 Magnitude (Debye) : 1.86667 O -1.259604 -1.154902 0.816898 H -0.617481 -0.450937 0.687614 H -0.818259 -1.978011 0.597122 Water-30water-NPT-pos-1_09793 FINAL SINGLE POINT ENERGY -76.374848079571 Magnitude (Debye) : 1.90602 O -1.261287 -1.153060 0.816956 H -0.593084 -0.452444 0.687409 H -0.808429 -1.993498 0.563764 Water-30water-NPT-pos-1_09794 FINAL SINGLE POINT ENERGY -76.372875559836 Magnitude (Debye) : 1.94212 O -1.262601 -1.152025 0.816586 H -0.569003 -0.453631 0.687435 H -0.801005 -2.000256 0.531001 Water-30water-NPT-pos-1_09795 FINAL SINGLE POINT ENERGY -76.371870403669 Magnitude (Debye) : 1.96959 O -1.263055 -1.151901 0.815597 H -0.549690 -0.457900 0.688345 H -0.799439 -1.993333 0.501088 Water-30water-NPT-pos-1_09796 FINAL SINGLE POINT ENERGY -76.372626009258 Magnitude (Debye) : 1.98588 O -1.262396 -1.152607 0.813892 H -0.538144 -0.466798 0.690515 H -0.804764 -1.972529 0.475021 Water-30water-NPT-pos-1_09797 FINAL SINGLE POINT ENERGY -76.374171011826 Magnitude (Debye) : 1.99081 O -1.260644 -1.153911 0.811504 H -0.535360 -0.479774 0.694040 H -0.815622 -1.942144 0.452154 Water-30water-NPT-pos-1_09798 FINAL SINGLE POINT ENERGY -76.374843994332 Magnitude (Debye) : 1.98684 O -1.258097 -1.155453 0.808623 H -0.540189 -0.494340 0.698800 H -0.828420 -1.910489 0.429831 Water-30water-NPT-pos-1_09799 FINAL SINGLE POINT ENERGY -76.374571133915 Magnitude (Debye) : 1.97900 O -1.255259 -1.156861 0.805564 H -0.549479 -0.506480 0.704532 H -0.838374 -1.887695 0.403804 Water-30water-NPT-pos-1_09800 FINAL SINGLE POINT ENERGY -76.374822852210 Magnitude (Debye) : 1.97260 O -1.252612 -1.158019 0.802607 H -0.558893 -0.511628 0.710903 H -0.842303 -1.880391 0.370666 Water-30water-NPT-pos-1_09801 FINAL SINGLE POINT ENERGY -76.375507079304 Magnitude (Debye) : 1.96920 O -1.250328 -1.159263 0.799765 H -0.564781 -0.506515 0.717624 H -0.841281 -1.886702 0.331156 Water-30water-NPT-pos-1_09802 FINAL SINGLE POINT ENERGY -76.375268443858 Magnitude (Debye) : 1.96553 O -1.248205 -1.161134 0.796777 H -0.566415 -0.491178 0.724554 H -0.839479 -1.898152 0.290127 Water-30water-NPT-pos-1_09803 FINAL SINGLE POINT ENERGY -76.374038272135 Magnitude (Debye) : 1.95674 O -1.245836 -1.163964 0.793307 H -0.566443 -0.469282 0.731639 H -0.840852 -1.905772 0.253344 Water-30water-NPT-pos-1_09804 FINAL SINGLE POINT ENERGY -76.373013686067 Magnitude (Debye) : 1.93987 O -1.242843 -1.167771 0.789120 H -0.569020 -0.446227 0.738695 H -0.847342 -1.903807 0.224926 Water-30water-NPT-pos-1_09805 FINAL SINGLE POINT ENERGY -76.373175950795 Magnitude (Debye) : 1.91481 O -1.239024 -1.172351 0.784153 H -0.577562 -0.426822 0.745306 H -0.858673 -1.890558 0.206346 Water-30water-NPT-pos-1_09806 FINAL SINGLE POINT ENERGY -76.374182741600 Magnitude (Debye) : 1.88385 O -1.234415 -1.177370 0.778546 H -0.593623 -0.413929 0.750928 H -0.872563 -1.868348 0.196026 Water-30water-NPT-pos-1_09807 FINAL SINGLE POINT ENERGY -76.374743433907 Magnitude (Debye) : 1.85112 O -1.229290 -1.182417 0.772654 H -0.616713 -0.408021 0.755088 H -0.885018 -1.843236 0.189104 Water-30water-NPT-pos-1_09808 FINAL SINGLE POINT ENERGY -76.374554150129 Magnitude (Debye) : 1.82224 O -1.224092 -1.187098 0.766988 H -0.644508 -0.407145 0.757535 H -0.891212 -1.823444 0.178298 Water-30water-NPT-pos-1_09809 FINAL SINGLE POINT ENERGY -76.374715187049 Magnitude (Debye) : 1.80300 O -1.219276 -1.191294 0.761976 H -0.673299 -0.407189 0.758251 H -0.887684 -1.814975 0.157592 Water-30water-NPT-pos-1_09810 FINAL SINGLE POINT ENERGY -76.375105023623 Magnitude (Debye) : 1.79670 O -1.215084 -1.195388 0.757654 H -0.699032 -0.403072 0.757317 H -0.874735 -1.816741 0.127124 Water-30water-NPT-pos-1_09811 FINAL SINGLE POINT ENERGY -76.374707257697 Magnitude (Debye) : 1.80187 O -1.211457 -1.200041 0.753665 H -0.719107 -0.391331 0.754752 H -0.856000 -1.821531 0.093156 Water-30water-NPT-pos-1_09812 FINAL SINGLE POINT ENERGY -76.373693287810 Magnitude (Debye) : 1.81380 O -1.208108 -1.205681 0.749562 H -0.733841 -0.372717 0.750461 H -0.835771 -1.821471 0.063253 Water-30water-NPT-pos-1_09813 FINAL SINGLE POINT ENERGY -76.372960465934 Magnitude (Debye) : 1.82835 O -1.204673 -1.212295 0.745039 H -0.745945 -0.352017 0.744308 H -0.817120 -1.811622 0.042608 Water-30water-NPT-pos-1_09814 FINAL SINGLE POINT ENERGY -76.373162350323 Magnitude (Debye) : 1.84346 O -1.200861 -1.219563 0.739997 H -0.758623 -0.335213 0.736268 H -0.801340 -1.790764 0.032866 Water-30water-NPT-pos-1_09815 FINAL SINGLE POINT ENERGY -76.374097293900 Magnitude (Debye) : 1.85858 O -1.196562 -1.227047 0.734551 H -0.774140 -0.326745 0.726553 H -0.787808 -1.761147 0.031957 Water-30water-NPT-pos-1_09816 FINAL SINGLE POINT ENERGY -76.374865843762 Magnitude (Debye) : 1.87401 O -1.191879 -1.234310 0.729024 H -0.793359 -0.328168 0.715672 H -0.773947 -1.727895 0.034268 Water-30water-NPT-pos-1_09817 FINAL SINGLE POINT ENERGY -76.375192908970 Magnitude (Debye) : 1.89092 O -1.187092 -1.241044 0.723860 H -0.815793 -0.337768 0.704423 H -0.755838 -1.697452 0.032076 Water-30water-NPT-pos-1_09818 FINAL SINGLE POINT ENERGY -76.375622433215 Magnitude (Debye) : 1.91095 O -1.182495 -1.247250 0.719380 H -0.839859 -0.350713 0.693754 H -0.730489 -1.674459 0.019591 Water-30water-NPT-pos-1_09819 FINAL SINGLE POINT ENERGY -76.375844605646 Magnitude (Debye) : 1.93426 O -1.178181 -1.253339 0.715503 H -0.863462 -0.360230 0.684520 H -0.698755 -1.659063 -0.002505 Water-30water-NPT-pos-1_09820 FINAL SINGLE POINT ENERGY -76.375309940607 Magnitude (Debye) : 1.95788 O -1.173963 -1.259879 0.711789 H -0.885069 -0.360554 0.677315 H -0.665333 -1.647910 -0.027579 Water-30water-NPT-pos-1_09821 FINAL SINGLE POINT ENERGY -76.374468702564 Magnitude (Debye) : 1.97690 O -1.169497 -1.267162 0.707730 H -0.904737 -0.350611 0.672529 H -0.635792 -1.637275 -0.047872 Water-30water-NPT-pos-1_09822 FINAL SINGLE POINT ENERGY -76.373941284328 Magnitude (Debye) : 1.98708 O -1.164443 -1.275034 0.702983 H -0.923972 -0.334938 0.670438 H -0.614078 -1.624917 -0.058152 Water-30water-NPT-pos-1_09823 FINAL SINGLE POINT ENERGY -76.374032344309 Magnitude (Debye) : 1.98619 O -1.158606 -1.283054 0.697443 H -0.944524 -0.320750 0.671169 H -0.601530 -1.610399 -0.056928 Water-30water-NPT-pos-1_09824 FINAL SINGLE POINT ENERGY -76.374556385038 Magnitude (Debye) : 1.97418 O -1.152013 -1.290738 0.691268 H -0.967399 -0.314288 0.674627 H -0.596588 -1.594932 -0.046627 Water-30water-NPT-pos-1_09825 FINAL SINGLE POINT ENERGY -76.374882426222 Magnitude (Debye) : 1.95300 O -1.144937 -1.297710 0.684859 H -0.992640 -0.318717 0.680514 H -0.594801 -1.581053 -0.033361 Water-30water-NPT-pos-1_09826 FINAL SINGLE POINT ENERGY -76.374970788808 Magnitude (Debye) : 1.92638 O -1.137819 -1.303800 0.678764 H -1.019543 -0.333392 0.688432 H -0.589842 -1.571883 -0.025440 Water-30water-NPT-pos-1_09827 FINAL SINGLE POINT ENERGY -76.375456165571 Magnitude (Debye) : 1.89905 O -1.131054 -1.309152 0.673413 H -1.046976 -0.353836 0.697996 H -0.576666 -1.569443 -0.029208 Water-30water-NPT-pos-1_09828 FINAL SINGLE POINT ENERGY -76.375848124491 Magnitude (Debye) : 1.87492 O -1.124719 -1.314269 0.668805 H -1.073747 -0.372740 0.708914 H -0.555355 -1.572933 -0.044273 Water-30water-NPT-pos-1_09829 FINAL SINGLE POINT ENERGY -76.375375430482 Magnitude (Debye) : 1.85514 O -1.118554 -1.319797 0.664542 H -1.098971 -0.383029 0.720938 H -0.531021 -1.579059 -0.063933 Water-30water-NPT-pos-1_09830 FINAL SINGLE POINT ENERGY -76.374501739686 Magnitude (Debye) : 1.83808 O -1.112202 -1.326110 0.660162 H -1.122175 -0.382383 0.733621 H -0.509888 -1.584038 -0.080258 Water-30water-NPT-pos-1_09831 FINAL SINGLE POINT ENERGY -76.373825674613 Magnitude (Debye) : 1.82183 O -1.105424 -1.333092 0.655398 H -1.142909 -0.375093 0.746028 H -0.496136 -1.585112 -0.088004 Water-30water-NPT-pos-1_09832 FINAL SINGLE POINT ENERGY -76.373558833634 Magnitude (Debye) : 1.80615 O -1.098197 -1.340313 0.650252 H -1.160405 -0.368894 0.756836 H -0.490822 -1.581058 -0.085865 Water-30water-NPT-pos-1_09833 FINAL SINGLE POINT ENERGY -76.373618664858 Magnitude (Debye) : 1.79230 O -1.090712 -1.347311 0.644976 H -1.173754 -0.370462 0.764777 H -0.491731 -1.572223 -0.076525 Water-30water-NPT-pos-1_09834 FINAL SINGLE POINT ENERGY -76.373712041352 Magnitude (Debye) : 1.78226 O -1.083330 -1.353765 0.640004 H -1.182316 -0.382870 0.769082 H -0.493713 -1.560293 -0.066149 Water-30water-NPT-pos-1_09835 FINAL SINGLE POINT ENERGY -76.373989409036 Magnitude (Debye) : 1.77861 O -1.076462 -1.359602 0.635819 H -1.186046 -0.404804 0.769752 H -0.490266 -1.547546 -0.062388 Water-30water-NPT-pos-1_09836 FINAL SINGLE POINT ENERGY -76.374675300799 Magnitude (Debye) : 1.78472 O -1.070335 -1.365074 0.632671 H -1.185637 -0.430638 0.767648 H -0.477163 -1.535492 -0.070026 Water-30water-NPT-pos-1_09837 FINAL SINGLE POINT ENERGY -76.374990927613 Magnitude (Debye) : 1.80278 O -1.064792 -1.370730 0.630353 H -1.182368 -0.451771 0.764291 H -0.455712 -1.523980 -0.087159 Water-30water-NPT-pos-1_09838 FINAL SINGLE POINT ENERGY -76.374736721567 Magnitude (Debye) : 1.83090 O -1.059406 -1.377120 0.628341 H -1.177513 -0.460518 0.761190 H -0.431551 -1.511929 -0.106725 Water-30water-NPT-pos-1_09839 FINAL SINGLE POINT ENERGY -76.374543428565 Magnitude (Debye) : 1.86377 O -1.053771 -1.384375 0.626143 H -1.171526 -0.455426 0.758960 H -0.410684 -1.498590 -0.121325 Water-30water-NPT-pos-1_09840 FINAL SINGLE POINT ENERGY -76.374488323586 Magnitude (Debye) : 1.89594 O -1.047686 -1.392094 0.623514 H -1.163867 -0.442538 0.757118 H -0.396869 -1.484049 -0.126379 Water-30water-NPT-pos-1_09841 FINAL SINGLE POINT ENERGY -76.374543604210 Magnitude (Debye) : 1.92355 O -1.041159 -1.399628 0.620457 H -1.153673 -0.430943 0.754790 H -0.390855 -1.469125 -0.120978 Water-30water-NPT-pos-1_09842 FINAL SINGLE POINT ENERGY -76.374769966810 Magnitude (Debye) : 1.94439 O -1.034365 -1.406415 0.617171 H -1.140479 -0.427866 0.751443 H -0.390366 -1.455102 -0.107781 Water-30water-NPT-pos-1_09843 FINAL SINGLE POINT ENERGY -76.374984841888 Magnitude (Debye) : 1.95805 O -1.027611 -1.412139 0.613997 H -1.124487 -0.436423 0.747187 H -0.390510 -1.443455 -0.092394 Water-30water-NPT-pos-1_09844 FINAL SINGLE POINT ENERGY -76.375123979989 Magnitude (Debye) : 1.96622 O -1.021241 -1.416783 0.611296 H -1.106542 -0.455131 0.742825 H -0.385277 -1.435571 -0.081541 Water-30water-NPT-pos-1_09845 FINAL SINGLE POINT ENERGY -76.375209197792 Magnitude (Debye) : 1.97211 O -1.015455 -1.420631 0.609240 H -1.087912 -0.478147 0.739770 H -0.370668 -1.432520 -0.079547 Water-30water-NPT-pos-1_09846 FINAL SINGLE POINT ENERGY -76.374928825032 Magnitude (Debye) : 1.97833 O -1.010150 -1.424175 0.607647 H -1.069891 -0.496737 0.739760 H -0.347543 -1.434977 -0.085397 Water-30water-NPT-pos-1_09847 FINAL SINGLE POINT ENERGY -76.374486617125 Magnitude (Debye) : 1.98455 O -1.004993 -1.427871 0.606086 H -1.053245 -0.503255 0.744186 H -0.320974 -1.443193 -0.093718 Water-30water-NPT-pos-1_09848 FINAL SINGLE POINT ENERGY -76.374324396228 Magnitude (Debye) : 1.98739 O -0.999636 -1.431801 0.604164 H -1.037861 -0.496400 0.753230 H -0.296950 -1.456936 -0.098451 Water-30water-NPT-pos-1_09849 FINAL SINGLE POINT ENERGY -76.374256823551 Magnitude (Debye) : 1.98272 O -0.993879 -1.435601 0.601710 H -1.022968 -0.482282 0.765599 H -0.279728 -1.475529 -0.095552 Water-30water-NPT-pos-1_09850 FINAL SINGLE POINT ENERGY -76.374267275659 Magnitude (Debye) : 1.96803 O -0.987697 -1.438737 0.598791 H -1.007658 -0.469908 0.779165 H -0.270771 -1.498032 -0.083925 Water-30water-NPT-pos-1_09851 FINAL SINGLE POINT ENERGY -76.374603650510 Magnitude (Debye) : 1.94331 O -0.981248 -1.440797 0.595658 H -0.991212 -0.466344 0.791850 H -0.268537 -1.523512 -0.065420 Water-30water-NPT-pos-1_09852 FINAL SINGLE POINT ENERGY -76.375152846069 Magnitude (Debye) : 1.91106 O -0.974849 -1.441606 0.592671 H -0.973175 -0.474532 0.802222 H -0.268769 -1.551372 -0.044323 Water-30water-NPT-pos-1_09853 FINAL SINGLE POINT ENERGY -76.375622318364 Magnitude (Debye) : 1.87618 O -0.968904 -1.441257 0.590191 H -0.953277 -0.492843 0.809829 H -0.265821 -1.581550 -0.025915 Water-30water-NPT-pos-1_09854 FINAL SINGLE POINT ENERGY -76.375749846752 Magnitude (Debye) : 1.84552 O -0.963727 -1.440106 0.588397 H -0.931237 -0.515327 0.815386 H -0.255545 -1.614220 -0.013780 Water-30water-NPT-pos-1_09855 FINAL SINGLE POINT ENERGY -76.375284969844 Magnitude (Debye) : 1.82559 O -0.959373 -1.438741 0.587153 H -0.906514 -0.533145 0.820595 H -0.238170 -1.648933 -0.007455 Water-30water-NPT-pos-1_09856 FINAL SINGLE POINT ENERGY -76.374611990555 Magnitude (Debye) : 1.81893 O -0.955655 -1.437759 0.586105 H -0.878225 -0.538576 0.827175 H -0.218046 -1.684075 -0.002990 Water-30water-NPT-pos-1_09857 FINAL SINGLE POINT ENERGY -76.374165775391 Magnitude (Debye) : 1.82301 O -0.952299 -1.437393 0.584951 H -0.845604 -0.530409 0.835319 H -0.200588 -1.717355 0.004237 Water-30water-NPT-pos-1_09858 FINAL SINGLE POINT ENERGY -76.373679566931 Magnitude (Debye) : 1.83331 O -0.949063 -1.437376 0.583616 H -0.808740 -0.515046 0.843177 H -0.189651 -1.746693 0.017280 Water-30water-NPT-pos-1_09859 FINAL SINGLE POINT ENERGY -76.373257768686 Magnitude (Debye) : 1.84627 O -0.945795 -1.437197 0.582217 H -0.768732 -0.501775 0.848047 H -0.186563 -1.770894 0.036882 Water-30water-NPT-pos-1_09860 FINAL SINGLE POINT ENERGY -76.373441275888 Magnitude (Debye) : 1.85988 O -0.942468 -1.436395 0.580967 H -0.727196 -0.497851 0.847805 H -0.190092 -1.790031 0.061572 Water-30water-NPT-pos-1_09861 FINAL SINGLE POINT ENERGY -76.374309762297 Magnitude (Debye) : 1.87370 O -0.939199 -1.434674 0.580100 H -0.685658 -0.506458 0.841587 H -0.196807 -1.805641 0.088172 Water-30water-NPT-pos-1_09862 FINAL SINGLE POINT ENERGY -76.375375660771 Magnitude (Debye) : 1.88892 O -0.936225 -1.431945 0.579803 H -0.645075 -0.526469 0.829913 H -0.202096 -1.820458 0.112764 Water-30water-NPT-pos-1_09863 FINAL SINGLE POINT ENERGY -76.376017545184 Magnitude (Debye) : 1.90822 O -0.933790 -1.428354 0.580135 H -0.605401 -0.552809 0.814546 H -0.202215 -1.837407 0.132215 Water-30water-NPT-pos-1_09864 FINAL SINGLE POINT ENERGY -76.375885862139 Magnitude (Debye) : 1.93399 O -0.932023 -1.424305 0.580967 H -0.565382 -0.577663 0.798026 H -0.196660 -1.858093 0.145642 Water-30water-NPT-pos-1_09865 FINAL SINGLE POINT ENERGY -76.375270017946 Magnitude (Debye) : 1.96544 O -0.930850 -1.420310 0.582039 H -0.523215 -0.593656 0.782655 H -0.188692 -1.882005 0.154559 Water-30water-NPT-pos-1_09866 FINAL SINGLE POINT ENERGY -76.374572805319 Magnitude (Debye) : 1.99784 O -0.929991 -1.416664 0.583122 H -0.478475 -0.598239 0.769269 H -0.183395 -1.907148 0.161570 Water-30water-NPT-pos-1_09867 FINAL SINGLE POINT ENERGY -76.373686552854 Magnitude (Debye) : 2.02455 O -0.929016 -1.413277 0.584116 H -0.433593 -0.595116 0.757031 H -0.185263 -1.931308 0.168924 Water-30water-NPT-pos-1_09868 FINAL SINGLE POINT ENERGY -76.372807717869 Magnitude (Debye) : 2.03985 O -0.927489 -1.409818 0.585028 H -0.392957 -0.590927 0.744434 H -0.196836 -1.953010 0.177773 Water-30water-NPT-pos-1_09869 FINAL SINGLE POINT ENERGY -76.372628185655 Magnitude (Debye) : 2.04052 O -0.925135 -1.405944 0.585927 H -0.360711 -0.591241 0.730291 H -0.218308 -1.972032 0.188016 Water-30water-NPT-pos-1_09870 FINAL SINGLE POINT ENERGY -76.373423342169 Magnitude (Debye) : 2.02618 O -0.921929 -1.401407 0.586904 H -0.339223 -0.598671 0.714095 H -0.247650 -1.989602 0.198425 Water-30water-NPT-pos-1_09871 FINAL SINGLE POINT ENERGY -76.374701284537 Magnitude (Debye) : 1.99919 O -0.918095 -1.396089 0.588062 H -0.328409 -0.612597 0.695973 H -0.281249 -2.008275 0.207030 Water-30water-NPT-pos-1_09872 FINAL SINGLE POINT ENERGY -76.375675426285 Magnitude (Debye) : 1.96453 O -0.914036 -1.390044 0.589472 H -0.325473 -0.629362 0.676515 H -0.315302 -2.030992 0.211907 Water-30water-NPT-pos-1_09873 FINAL SINGLE POINT ENERGY -76.375879268279 Magnitude (Debye) : 1.92867 O -0.910198 -1.383575 0.591129 H -0.325179 -0.642942 0.656476 H -0.347675 -2.059208 0.212260 Water-30water-NPT-pos-1_09874 FINAL SINGLE POINT ENERGY -76.375589291510 Magnitude (Debye) : 1.89686 O -0.906914 -1.377194 0.592941 H -0.321455 -0.647068 0.636322 H -0.378804 -2.091300 0.209099 Water-30water-NPT-pos-1_09875 FINAL SINGLE POINT ENERGY -76.375261874579 Magnitude (Debye) : 1.87039 O -0.904270 -1.371348 0.594776 H -0.310652 -0.639128 0.615841 H -0.410652 -2.122929 0.204738 Water-30water-NPT-pos-1_09876 FINAL SINGLE POINT ENERGY -76.374612509537 Magnitude (Debye) : 1.84718 O -0.902059 -1.366131 0.596529 H -0.293938 -0.622643 0.594331 H -0.444929 -2.149085 0.201531 Water-30water-NPT-pos-1_09877 FINAL SINGLE POINT ENERGY -76.373480833226 Magnitude (Debye) : 1.82479 O -0.899937 -1.361293 0.598142 H -0.275920 -0.605042 0.571205 H -0.482072 -2.166159 0.200870 Water-30water-NPT-pos-1_09878 FINAL SINGLE POINT ENERGY -76.372541652647 Magnitude (Debye) : 1.80237 O -0.897636 -1.356447 0.599611 H -0.261406 -0.593416 0.546326 H -0.521129 -2.173078 0.202795 Water-30water-NPT-pos-1_09879 FINAL SINGLE POINT ENERGY -76.372435674805 Magnitude (Debye) : 1.78088 O -0.895070 -1.351216 0.600988 H -0.253360 -0.592000 0.519915 H -0.560109 -2.171580 0.206026 Water-30water-NPT-pos-1_09880 FINAL SINGLE POINT ENERGY -76.373079457133 Magnitude (Debye) : 1.76288 O -0.892344 -1.345307 0.602385 H -0.252242 -0.601536 0.492271 H -0.596584 -2.165730 0.208300 Water-30water-NPT-pos-1_09881 FINAL SINGLE POINT ENERGY -76.373879634345 Magnitude (Debye) : 1.75255 O -0.889708 -1.338596 0.603946 H -0.255922 -0.619382 0.463447 H -0.628516 -2.160434 0.207112 Water-30water-NPT-pos-1_09882 FINAL SINGLE POINT ENERGY -76.374312493986 Magnitude (Debye) : 1.75486 O -0.887484 -1.331244 0.605795 H -0.259929 -0.640051 0.432918 H -0.655080 -2.159019 0.200858 Water-30water-NPT-pos-1_09883 FINAL SINGLE POINT ENERGY -76.374467359869 Magnitude (Debye) : 1.77263 O -0.885972 -1.323697 0.607985 H -0.258805 -0.657003 0.399532 H -0.676896 -2.161351 0.189734 Water-30water-NPT-pos-1_09884 FINAL SINGLE POINT ENERGY -76.374790766387 Magnitude (Debye) : 1.80390 O -0.885285 -1.316432 0.610462 H -0.249205 -0.666171 0.362276 H -0.695463 -2.164260 0.175543 Water-30water-NPT-pos-1_09885 FINAL SINGLE POINT ENERGY -76.374974891706 Magnitude (Debye) : 1.84277 O -0.885218 -1.309643 0.613041 H -0.232736 -0.668704 0.321680 H -0.712346 -2.163745 0.160653 Water-30water-NPT-pos-1_09886 FINAL SINGLE POINT ENERGY -76.374541326144 Magnitude (Debye) : 1.88257 O -0.885330 -1.303204 0.615436 H -0.215083 -0.669535 0.280267 H -0.728728 -2.157002 0.146991 Water-30water-NPT-pos-1_09887 FINAL SINGLE POINT ENERGY -76.373951994820 Magnitude (Debye) : 1.91795 O -0.885176 -1.296849 0.617362 H -0.202488 -0.673634 0.241452 H -0.745326 -2.143387 0.135544 Water-30water-NPT-pos-1_09888 FINAL SINGLE POINT ENERGY -76.373961957212 Magnitude (Debye) : 1.94567 O -0.884462 -1.290317 0.618633 H -0.199116 -0.683670 0.208148 H -0.762484 -2.124528 0.126247 Water-30water-NPT-pos-1_09889 FINAL SINGLE POINT ENERGY -76.374644364461 Magnitude (Debye) : 1.96466 O -0.883101 -1.283415 0.619202 H -0.206111 -0.699505 0.181926 H -0.780320 -2.103867 0.118133 Water-30water-NPT-pos-1_09890 FINAL SINGLE POINT ENERGY -76.375363232678 Magnitude (Debye) : 1.97597 O -0.881198 -1.276069 0.619170 H -0.221466 -0.718397 0.162525 H -0.798934 -2.085586 0.109815 Water-30water-NPT-pos-1_09891 FINAL SINGLE POINT ENERGY -76.375406962150 Magnitude (Debye) : 1.98233 O -0.879025 -1.268394 0.618741 H -0.240333 -0.735494 0.147616 H -0.818598 -2.072962 0.100333 Water-30water-NPT-pos-1_09892 FINAL SINGLE POINT ENERGY -76.374908325590 Magnitude (Debye) : 1.98669 O -0.876939 -1.260714 0.618145 H -0.256320 -0.745041 0.133295 H -0.839734 -2.066880 0.089973 Water-30water-NPT-pos-1_09893 FINAL SINGLE POINT ENERGY -76.374730006649 Magnitude (Debye) : 1.99000 O -0.875211 -1.253413 0.617503 H -0.264479 -0.742883 0.116083 H -0.862650 -2.065566 0.080370 Water-30water-NPT-pos-1_09894 FINAL SINGLE POINT ENERGY -76.374918695388 Magnitude (Debye) : 1.99018 O -0.873843 -1.246703 0.616712 H -0.264518 -0.729095 0.095665 H -0.887242 -2.065742 0.073724 Water-30water-NPT-pos-1_09895 FINAL SINGLE POINT ENERGY -76.374729247292 Magnitude (Debye) : 1.98354 O -0.872581 -1.240525 0.615466 H -0.260690 -0.707899 0.075355 H -0.912941 -2.064226 0.071778 Water-30water-NPT-pos-1_09896 FINAL SINGLE POINT ENERGY -76.374198211423 Magnitude (Debye) : 1.96718 O -0.871113 -1.234647 0.613449 H -0.258524 -0.684928 0.059692 H -0.938879 -2.059106 0.075160 Water-30water-NPT-pos-1_09897 FINAL SINGLE POINT ENERGY -76.374065542858 Magnitude (Debye) : 1.94021 O -0.869231 -1.228796 0.610502 H -0.261982 -0.664738 0.052022 H -0.964151 -2.050239 0.083213 Water-30water-NPT-pos-1_09898 FINAL SINGLE POINT ENERGY -76.374632971318 Magnitude (Debye) : 1.90383 O -0.866886 -1.222728 0.606678 H -0.272402 -0.649731 0.053423 H -0.988058 -2.039149 0.094169 Water-30water-NPT-pos-1_09899 FINAL SINGLE POINT ENERGY -76.375374621560 Magnitude (Debye) : 1.86124 O -0.864182 -1.216291 0.602224 H -0.288417 -0.639828 0.062457 H -1.010243 -2.028389 0.105620 Water-30water-NPT-pos-1_09900 FINAL SINGLE POINT ENERGY -76.375422470130 Magnitude (Debye) : 1.81753 O -0.861362 -1.209498 0.597529 H -0.306235 -0.632435 0.075303 H -1.030606 -2.020393 0.115246 Water-30water-NPT-pos-1_09901 FINAL SINGLE POINT ENERGY -76.374598201205 Magnitude (Debye) : 1.77877 O -0.858761 -1.202574 0.593033 H -0.320540 -0.623033 0.086547 H -1.049030 -2.016184 0.121558 Water-30water-NPT-pos-1_09902 FINAL SINGLE POINT ENERGY -76.373741280412 Magnitude (Debye) : 1.74962 O -0.856678 -1.195860 0.589071 H -0.326767 -0.607371 0.091337 H -1.065107 -2.014773 0.124188 Water-30water-NPT-pos-1_09903 FINAL SINGLE POINT ENERGY -76.373251574904 Magnitude (Debye) : 1.73157 O -0.855199 -1.189564 0.585723 H -0.324060 -0.584803 0.088220 H -1.078102 -2.013709 0.123525 Water-30water-NPT-pos-1_09904 FINAL SINGLE POINT ENERGY -76.372522731129 Magnitude (Debye) : 1.72354 O -0.854142 -1.183614 0.582805 H -0.315875 -0.559370 0.079833 H -1.087203 -2.010321 0.120088 Water-30water-NPT-pos-1_09905 FINAL SINGLE POINT ENERGY -76.371539207814 Magnitude (Debye) : 1.72346 O -0.853205 -1.177757 0.580036 H -0.307382 -0.537107 0.070604 H -1.091853 -2.002787 0.114116 Water-30water-NPT-pos-1_09906 FINAL SINGLE POINT ENERGY -76.371157301601 Magnitude (Debye) : 1.72938 O -0.852133 -1.171730 0.577209 H -0.302667 -0.522812 0.064215 H -1.091940 -1.990638 0.105454 Water-30water-NPT-pos-1_09907 FINAL SINGLE POINT ENERGY -76.371912229359 Magnitude (Debye) : 1.74007 O -0.850797 -1.165367 0.574253 H -0.303510 -0.518518 0.062433 H -1.087817 -1.974717 0.093622 Water-30water-NPT-pos-1_09908 FINAL SINGLE POINT ENERGY -76.373376761019 Magnitude (Debye) : 1.75541 O -0.849211 -1.158636 0.571238 H -0.309164 -0.523156 0.064830 H -1.080187 -1.956746 0.077989 Water-30water-NPT-pos-1_09909 FINAL SINGLE POINT ENERGY -76.374552337688 Magnitude (Debye) : 1.77645 O -0.847526 -1.151682 0.568352 H -0.316519 -0.532719 0.068887 H -1.069889 -1.938624 0.058093 Water-30water-NPT-pos-1_09910 FINAL SINGLE POINT ENERGY -76.374978130264 Magnitude (Debye) : 1.80459 O -0.845998 -1.144815 0.565833 H -0.320848 -0.541179 0.070658 H -1.057672 -1.921647 0.034018 Water-30water-NPT-pos-1_09911 FINAL SINGLE POINT ENERGY -76.375255685792 Magnitude (Debye) : 1.84007 O -0.844866 -1.138383 0.563847 H -0.317846 -0.542946 0.066655 H -1.044058 -1.906052 0.006655 Water-30water-NPT-pos-1_09912 FINAL SINGLE POINT ENERGY -76.375645388382 Magnitude (Debye) : 1.88062 O -0.844172 -1.132559 0.562321 H -0.306468 -0.536167 0.056483 H -1.029368 -1.891092 -0.022367 Water-30water-NPT-pos-1_09913 FINAL SINGLE POINT ENERGY -76.375444587811 Magnitude (Debye) : 1.92160 O -0.843706 -1.127249 0.560913 H -0.289827 -0.523624 0.043644 H -1.013861 -1.875551 -0.051010 Water-30water-NPT-pos-1_09914 FINAL SINGLE POINT ENERGY -76.374527681751 Magnitude (Debye) : 1.95745 O -0.843132 -1.122211 0.559177 H -0.272983 -0.510134 0.033395 H -0.997884 -1.858365 -0.077282 Water-30water-NPT-pos-1_09915 FINAL SINGLE POINT ENERGY -76.373754849360 Magnitude (Debye) : 1.98358 O -0.842158 -1.117215 0.556751 H -0.260239 -0.499613 0.030157 H -0.981917 -1.839110 -0.099689 Water-30water-NPT-pos-1_09916 FINAL SINGLE POINT ENERGY -76.373854816912 Magnitude (Debye) : 1.99731 O -0.840621 -1.112117 0.553459 H -0.253772 -0.493738 0.036234 H -0.966536 -1.818244 -0.117565 Water-30water-NPT-pos-1_09917 FINAL SINGLE POINT ENERGY -76.374655162988 Magnitude (Debye) : 1.99812 O -0.838514 -1.106877 0.549340 H -0.253280 -0.491687 0.051546 H -0.952346 -1.797108 -0.131252 Water-30water-NPT-pos-1_09918 FINAL SINGLE POINT ENERGY -76.375342778357 Magnitude (Debye) : 1.98776 O -0.835977 -1.101567 0.544624 H -0.256044 -0.490264 0.073812 H -0.939884 -1.777615 -0.141997 Water-30water-NPT-pos-1_09919 FINAL SINGLE POINT ENERGY -76.375479377274 Magnitude (Debye) : 1.96998 O -0.833271 -1.096372 0.539665 H -0.257535 -0.484541 0.099236 H -0.929512 -1.761658 -0.151520 Water-30water-NPT-pos-1_09920 FINAL SINGLE POINT ENERGY -76.375578792803 Magnitude (Debye) : 1.94917 O -0.830669 -1.091515 0.534798 H -0.253240 -0.469765 0.124136 H -0.921290 -1.750354 -0.161327 Water-30water-NPT-pos-1_09921 FINAL SINGLE POINT ENERGY -76.375950629397 Magnitude (Debye) : 1.92811 O -0.828285 -1.087098 0.530167 H -0.241536 -0.444426 0.147036 H -0.914891 -1.743467 -0.172090 Water-30water-NPT-pos-1_09922 FINAL SINGLE POINT ENERGY -76.375819910190 Magnitude (Debye) : 1.90682 O -0.825988 -1.083006 0.525683 H -0.225110 -0.411883 0.169196 H -0.909630 -1.739409 -0.183497 Water-30water-NPT-pos-1_09923 FINAL SINGLE POINT ENERGY -76.374742314093 Magnitude (Debye) : 1.88375 O -0.823505 -1.078978 0.521157 H -0.209122 -0.378490 0.192926 H -0.904603 -1.735828 -0.194625 Water-30water-NPT-pos-1_09924 FINAL SINGLE POINT ENERGY -76.373460027749 Magnitude (Debye) : 1.85765 O -0.820596 -1.074773 0.516449 H -0.198286 -0.350350 0.219751 H -0.898864 -1.730416 -0.204574 Water-30water-NPT-pos-1_09925 FINAL SINGLE POINT ENERGY -76.372927153669 Magnitude (Debye) : 1.82859 O -0.817151 -1.070252 0.511547 H -0.195182 -0.331273 0.249777 H -0.891570 -1.721557 -0.213006 Water-30water-NPT-pos-1_09926 FINAL SINGLE POINT ENERGY -76.373323565770 Magnitude (Debye) : 1.79823 O -0.813209 -1.065403 0.506565 H -0.199819 -0.322102 0.281862 H -0.882054 -1.708656 -0.220436 Water-30water-NPT-pos-1_09927 FINAL SINGLE POINT ENERGY -76.373935570115 Magnitude (Debye) : 1.76984 O -0.808956 -1.060353 0.501715 H -0.209668 -0.320553 0.314045 H -0.869840 -1.692146 -0.228214 Water-30water-NPT-pos-1_09928 FINAL SINGLE POINT ENERGY -76.373996396485 Magnitude (Debye) : 1.74814 O -0.804699 -1.055359 0.497255 H -0.220043 -0.321486 0.344081 H -0.854614 -1.673189 -0.238184 Water-30water-NPT-pos-1_09929 FINAL SINGLE POINT ENERGY -76.373715233753 Magnitude (Debye) : 1.73822 O -0.800786 -1.050758 0.493406 H -0.225457 -0.318418 0.370115 H -0.836154 -1.653094 -0.252057 Water-30water-NPT-pos-1_09930 FINAL SINGLE POINT ENERGY -76.373861656326 Magnitude (Debye) : 1.74346 O -0.797443 -1.046784 0.490269 H -0.222365 -0.306986 0.391355 H -0.814257 -1.632619 -0.270657 Water-30water-NPT-pos-1_09931 FINAL SINGLE POINT ENERGY -76.374187452046 Magnitude (Debye) : 1.76362 O -0.794625 -1.043397 0.487784 H -0.211516 -0.288133 0.408159 H -0.788751 -1.611535 -0.293383 Water-30water-NPT-pos-1_09932 FINAL SINGLE POINT ENERGY -76.373939500311 Magnitude (Debye) : 1.79489 O -0.792059 -1.040323 0.485770 H -0.197189 -0.267293 0.421436 H -0.759646 -1.588759 -0.318204 Water-30water-NPT-pos-1_09933 FINAL SINGLE POINT ENERGY -76.373329010912 Magnitude (Debye) : 1.83185 O -0.789409 -1.037255 0.483999 H -0.184318 -0.250641 0.432078 H -0.727295 -1.562967 -0.342272 Water-30water-NPT-pos-1_09934 FINAL SINGLE POINT ENERGY -76.373184685200 Magnitude (Debye) : 1.86956 O -0.786410 -1.033990 0.482253 H -0.176366 -0.242280 0.440831 H -0.692448 -1.533296 -0.362807 Water-30water-NPT-pos-1_09935 FINAL SINGLE POINT ENERGY -76.373915761726 Magnitude (Debye) : 1.90448 O -0.782923 -1.030460 0.480374 H -0.174601 -0.243271 0.448381 H -0.656111 -1.499796 -0.377892 Water-30water-NPT-pos-1_09936 FINAL SINGLE POINT ENERGY -76.375028919304 Magnitude (Debye) : 1.93468 O -0.778944 -1.026728 0.478281 H -0.178060 -0.251610 0.455474 H -0.619331 -1.463569 -0.386975 Water-30water-NPT-pos-1_09937 FINAL SINGLE POINT ENERGY -76.375587267831 Magnitude (Debye) : 1.95997 O -0.774606 -1.022969 0.475979 H -0.183761 -0.262543 0.462987 H -0.582998 -1.426633 -0.390993 Water-30water-NPT-pos-1_09938 FINAL SINGLE POINT ENERGY -76.375284513452 Magnitude (Debye) : 1.98171 O -0.770138 -1.019429 0.473536 H -0.187497 -0.269650 0.471975 H -0.547729 -1.391547 -0.392069 Water-30water-NPT-pos-1_09939 FINAL SINGLE POINT ENERGY -76.374805860786 Magnitude (Debye) : 2.00170 O -0.765751 -1.016300 0.471041 H -0.185772 -0.267429 0.483598 H -0.513811 -1.360755 -0.392712 Water-30water-NPT-pos-1_09940 FINAL SINGLE POINT ENERGY -76.374596365895 Magnitude (Debye) : 2.02011 O -0.761466 -1.013558 0.468550 H -0.178181 -0.254511 0.498841 H -0.481375 -1.335892 -0.394704 Water-30water-NPT-pos-1_09941 FINAL SINGLE POINT ENERGY -76.374217503990 Magnitude (Debye) : 2.03441 O -0.757067 -1.010933 0.466055 H -0.167908 -0.234476 0.518102 H -0.450707 -1.317431 -0.398228 Water-30water-NPT-pos-1_09942 FINAL SINGLE POINT ENERGY -76.373449940289 Magnitude (Debye) : 2.04059 O -0.752222 -1.008064 0.463495 H -0.159691 -0.213361 0.540988 H -0.422435 -1.304835 -0.401866 Water-30water-NPT-pos-1_09943 FINAL SINGLE POINT ENERGY -76.372868137838 Magnitude (Debye) : 2.03526 O -0.746641 -1.004664 0.460807 H -0.157467 -0.196629 0.566489 H -0.397365 -1.297027 -0.403489 Water-30water-NPT-pos-1_09944 FINAL SINGLE POINT ENERGY -76.373145811097 Magnitude (Debye) : 2.01680 O -0.740176 -1.000595 0.457968 H -0.163218 -0.187587 0.593347 H -0.376092 -1.292879 -0.401378 Water-30water-NPT-pos-1_09945 FINAL SINGLE POINT ENERGY -76.374304723960 Magnitude (Debye) : 1.98566 O -0.732857 -0.995876 0.455024 H -0.176776 -0.186902 0.620417 H -0.358611 -1.291533 -0.395026 Water-30water-NPT-pos-1_09946 FINAL SINGLE POINT ENERGY -76.375581607748 Magnitude (Debye) : 1.94444 O -0.724890 -0.990678 0.452083 H -0.195941 -0.192483 0.647004 H -0.344130 -1.292521 -0.385397 Water-30water-NPT-pos-1_09947 FINAL SINGLE POINT ENERGY -76.376090755390 Magnitude (Debye) : 1.89791 O -0.716629 -0.985311 0.449275 H -0.216849 -0.199666 0.673147 H -0.331179 -1.295693 -0.374612 Water-30water-NPT-pos-1_09948 FINAL SINGLE POINT ENERGY -76.375791550227 Magnitude (Debye) : 1.85232 O -0.708483 -0.980162 0.446706 H -0.234985 -0.202481 0.699555 H -0.318015 -1.300976 -0.365103 Water-30water-NPT-pos-1_09949 FINAL SINGLE POINT ENERGY -76.375343748058 Magnitude (Debye) : 1.81339 O -0.700765 -0.975528 0.444443 H -0.247099 -0.196599 0.726797 H -0.303187 -1.307986 -0.358478 Water-30water-NPT-pos-1_09950 FINAL SINGLE POINT ENERGY -76.374821263962 Magnitude (Debye) : 1.78425 O -0.693554 -0.971451 0.442538 H -0.252869 -0.182356 0.754037 H -0.286008 -1.315700 -0.354713 Water-30water-NPT-pos-1_09951 FINAL SINGLE POINT ENERGY -76.373793797094 Magnitude (Debye) : 1.76497 O -0.686720 -0.967726 0.441057 H -0.254488 -0.164543 0.778710 H -0.266663 -1.322484 -0.352228 Water-30water-NPT-pos-1_09952 FINAL SINGLE POINT ENERGY -76.372560627305 Magnitude (Debye) : 1.75406 O -0.680056 -0.964084 0.440061 H -0.254749 -0.149208 0.797655 H -0.245936 -1.326515 -0.348749 Water-30water-NPT-pos-1_09953 FINAL SINGLE POINT ENERGY -76.371999197448 Magnitude (Debye) : 1.74998 O -0.673406 -0.960350 0.439589 H -0.255582 -0.140738 0.808469 H -0.224723 -1.326350 -0.342378 Water-30water-NPT-pos-1_09954 FINAL SINGLE POINT ENERGY -76.372549027383 Magnitude (Debye) : 1.75200 O -0.666722 -0.956490 0.439652 H -0.257556 -0.140558 0.810289 H -0.203602 -1.321333 -0.332342 Water-30water-NPT-pos-1_09955 FINAL SINGLE POINT ENERGY -76.373734451650 Magnitude (Debye) : 1.76044 O -0.660076 -0.952623 0.440236 H -0.259866 -0.146812 0.804029 H -0.182564 -1.311729 -0.319272 Water-30water-NPT-pos-1_09956 FINAL SINGLE POINT ENERGY -76.374671067730 Magnitude (Debye) : 1.77664 O -0.653648 -0.948999 0.441296 H -0.260528 -0.154630 0.792231 H -0.161005 -1.298612 -0.305013 Water-30water-NPT-pos-1_09957 FINAL SINGLE POINT ENERGY -76.375123314357 Magnitude (Debye) : 1.80234 O -0.647667 -0.945938 0.442763 H -0.257017 -0.157468 0.778319 H -0.138042 -1.283516 -0.291949 Water-30water-NPT-pos-1_09958 FINAL SINGLE POINT ENERGY -76.375607071100 Magnitude (Debye) : 1.83807 O -0.642287 -0.943670 0.444580 H -0.247691 -0.150194 0.765064 H -0.113097 -1.267879 -0.281980 Water-30water-NPT-pos-1_09959 FINAL SINGLE POINT ENERGY -76.376050016145 Magnitude (Debye) : 1.88144 O -0.637448 -0.942160 0.446733 H -0.233358 -0.132481 0.753130 H -0.086537 -1.252537 -0.275593 Water-30water-NPT-pos-1_09960 FINAL SINGLE POINT ENERGY -76.375721571621 Magnitude (Debye) : 1.92709 O -0.632861 -0.941098 0.449230 H -0.217320 -0.108989 0.741266 H -0.059925 -1.237597 -0.271654 Water-30water-NPT-pos-1_09961 FINAL SINGLE POINT ENERGY -76.374616979850 Magnitude (Debye) : 1.96875 O -0.628133 -0.940085 0.452045 H -0.203740 -0.086160 0.727857 H -0.035614 -1.222799 -0.268075 Water-30water-NPT-pos-1_09962 FINAL SINGLE POINT ENERGY -76.373613430009 Magnitude (Debye) : 2.00134 O -0.622922 -0.938803 0.455110 H -0.196019 -0.069071 0.712132 H -0.015895 -1.208012 -0.262914 Water-30water-NPT-pos-1_09963 FINAL SINGLE POINT ENERGY -76.373424146072 Magnitude (Debye) : 2.02186 O -0.617041 -0.937084 0.458348 H -0.196052 -0.060038 0.694475 H -0.002154 -1.193574 -0.255289 Water-30water-NPT-pos-1_09964 FINAL SINGLE POINT ENERGY -76.373939171513 Magnitude (Debye) : 2.02957 O -0.610493 -0.934925 0.461715 H -0.204080 -0.058330 0.676234 H 0.005644 -1.180378 -0.245842 Water-30water-NPT-pos-1_09965 FINAL SINGLE POINT ENERGY -76.374462162584 Magnitude (Debye) : 2.02597 O -0.603467 -0.932477 0.465210 H -0.218808 -0.060321 0.659369 H 0.009007 -1.169714 -0.236655 Water-30water-NPT-pos-1_09966 FINAL SINGLE POINT ENERGY -76.374614222808 Magnitude (Debye) : 2.01463 O -0.596275 -0.930029 0.468861 H -0.237846 -0.060229 0.645983 H 0.010336 -1.162896 -0.230521 Water-30water-NPT-pos-1_09967 FINAL SINGLE POINT ENERGY -76.374813637064 Magnitude (Debye) : 1.99982 O -0.589220 -0.927907 0.472692 H -0.258684 -0.052161 0.637671 H 0.011803 -1.160702 -0.229622 Water-30water-NPT-pos-1_09968 FINAL SINGLE POINT ENERGY -76.375357626025 Magnitude (Debye) : 1.98423 O -0.582449 -0.926297 0.476687 H -0.279969 -0.033460 0.634843 H 0.014205 -1.162860 -0.234241 Water-30water-NPT-pos-1_09969 FINAL SINGLE POINT ENERGY -76.375591373033 Magnitude (Debye) : 1.96769 O -0.575900 -0.925114 0.480785 H -0.301978 -0.006835 0.636532 H 0.016655 -1.167959 -0.242452 Water-30water-NPT-pos-1_09970 FINAL SINGLE POINT ENERGY -76.374959166672 Magnitude (Debye) : 1.94831 O -0.569406 -0.924070 0.484899 H -0.325704 0.021143 0.640941 H 0.017325 -1.173905 -0.251096 Water-30water-NPT-pos-1_09971 FINAL SINGLE POINT ENERGY -76.373993957624 Magnitude (Debye) : 1.92456 O -0.562840 -0.922857 0.488963 H -0.351673 0.043513 0.646225 H 0.014567 -1.178635 -0.257248 Water-30water-NPT-pos-1_09972 FINAL SINGLE POINT ENERGY -76.373608025104 Magnitude (Debye) : 1.89642 O -0.556191 -0.921275 0.492969 H -0.379497 0.055501 0.650979 H 0.007753 -1.180659 -0.259369 Water-30water-NPT-pos-1_09973 FINAL SINGLE POINT ENERGY -76.374103860920 Magnitude (Debye) : 1.86551 O -0.549578 -0.919281 0.496981 H -0.408040 0.055595 0.654431 H -0.002380 -1.179325 -0.257859 Water-30water-NPT-pos-1_09974 FINAL SINGLE POINT ENERGY -76.374915722478 Magnitude (Debye) : 1.83507 O -0.543220 -0.917002 0.501137 H -0.435795 0.045848 0.656480 H -0.013851 -1.174806 -0.254983 Water-30water-NPT-pos-1_09975 FINAL SINGLE POINT ENERGY -76.375266321875 Magnitude (Debye) : 1.80985 O -0.537370 -0.914744 0.505593 H -0.461275 0.031725 0.657664 H -0.024087 -1.167803 -0.254056 Water-30water-NPT-pos-1_09976 FINAL SINGLE POINT ENERGY -76.375100879464 Magnitude (Debye) : 1.79526 O -0.532228 -0.912949 0.510449 H -0.483352 0.020922 0.658955 H -0.031002 -1.158969 -0.257890 Water-30water-NPT-pos-1_09977 FINAL SINGLE POINT ENERGY -76.375042731815 Magnitude (Debye) : 1.79497 O -0.527862 -0.912036 0.515684 H -0.501487 0.020157 0.661210 H -0.033989 -1.148323 -0.267203 Water-30water-NPT-pos-1_09978 FINAL SINGLE POINT ENERGY -76.375156504600 Magnitude (Debye) : 1.80881 O -0.524201 -0.912143 0.521166 H -0.515635 0.030998 0.664492 H -0.034098 -1.135128 -0.280136 Water-30water-NPT-pos-1_09979 FINAL SINGLE POINT ENERGY -76.374806270058 Magnitude (Debye) : 1.83307 O -0.521103 -0.913032 0.526721 H -0.525876 0.048775 0.667984 H -0.033306 -1.118371 -0.293249 Water-30water-NPT-pos-1_09980 FINAL SINGLE POINT ENERGY -76.374000024140 Magnitude (Debye) : 1.86277 O -0.518432 -0.914259 0.532184 H -0.532191 0.065915 0.670635 H -0.033536 -1.097397 -0.303090 Water-30water-NPT-pos-1_09981 FINAL SINGLE POINT ENERGY -76.373549826275 Magnitude (Debye) : 1.89354 O -0.516099 -0.915406 0.537441 H -0.534575 0.075929 0.671837 H -0.035988 -1.072283 -0.307431 Water-30water-NPT-pos-1_09982 FINAL SINGLE POINT ENERGY -76.373995029321 Magnitude (Debye) : 1.92236 O -0.514075 -0.916206 0.542446 H -0.533232 0.075475 0.671717 H -0.040818 -1.043888 -0.305899 Water-30water-NPT-pos-1_09983 FINAL SINGLE POINT ENERGY -76.374972462356 Magnitude (Debye) : 1.94772 O -0.512381 -0.916589 0.547229 H -0.528690 0.064890 0.671141 H -0.047095 -1.013673 -0.300089 Water-30water-NPT-pos-1_09984 FINAL SINGLE POINT ENERGY -76.375557245890 Magnitude (Debye) : 1.96980 O -0.511076 -0.916688 0.551875 H -0.521770 0.048088 0.671626 H -0.053074 -0.983383 -0.293101 Water-30water-NPT-pos-1_09985 FINAL SINGLE POINT ENERGY -76.375256813623 Magnitude (Debye) : 1.99024 O -0.510221 -0.916816 0.556463 H -0.513435 0.031758 0.675131 H -0.056863 -0.954681 -0.288362 Water-30water-NPT-pos-1_09986 FINAL SINGLE POINT ENERGY -76.374598275682 Magnitude (Debye) : 2.01077 O -0.509834 -0.917335 0.560992 H -0.504542 0.023009 0.683610 H -0.057313 -0.928867 -0.287977 Water-30water-NPT-pos-1_09987 FINAL SINGLE POINT ENERGY -76.374184279361 Magnitude (Debye) : 2.03115 O -0.509859 -0.918413 0.565341 H -0.495661 0.025452 0.698345 H -0.054617 -0.906784 -0.291599 Water-30water-NPT-pos-1_09988 FINAL SINGLE POINT ENERGY -76.373716594436 Magnitude (Debye) : 2.04835 O -0.510175 -0.919857 0.569330 H -0.487100 0.036614 0.719405 H -0.050197 -0.888914 -0.296673 Water-30water-NPT-pos-1_09989 FINAL SINGLE POINT ENERGY -76.372870616838 Magnitude (Debye) : 2.05800 O -0.510635 -0.921215 0.572802 H -0.479060 0.049611 0.745657 H -0.046005 -0.875482 -0.299823 Water-30water-NPT-pos-1_09990 FINAL SINGLE POINT ENERGY -76.372202368329 Magnitude (Debye) : 2.05663 O -0.511116 -0.922023 0.575688 H -0.471719 0.057129 0.775291 H -0.043738 -0.866484 -0.298347 Water-30water-NPT-pos-1_09991 FINAL SINGLE POINT ENERGY -76.372472968375 Magnitude (Debye) : 2.04270 O -0.511556 -0.921988 0.578038 H -0.465239 0.054240 0.806422 H -0.044274 -0.861667 -0.291217 Water-30water-NPT-pos-1_09992 FINAL SINGLE POINT ENERGY -76.373747615418 Magnitude (Debye) : 2.01685 O -0.511975 -0.921051 0.580011 H -0.459727 0.039495 0.837581 H -0.047340 -0.860500 -0.279537 Water-30water-NPT-pos-1_09993 FINAL SINGLE POINT ENERGY -76.375208258448 Magnitude (Debye) : 1.98188 O -0.512479 -0.919399 0.581842 H -0.455161 0.015114 0.868117 H -0.051492 -0.862200 -0.266413 Water-30water-NPT-pos-1_09994 FINAL SINGLE POINT ENERGY -76.375953549799 Magnitude (Debye) : 1.94281 O -0.513227 -0.917438 0.583760 H -0.451290 -0.013354 0.898491 H -0.054534 -0.865819 -0.256018 Water-30water-NPT-pos-1_09995 FINAL SINGLE POINT ENERGY -76.375950395159 Magnitude (Debye) : 1.90594 O -0.514377 -0.915689 0.585882 H -0.447596 -0.038450 0.930140 H -0.054507 -0.870386 -0.251745 Water-30water-NPT-pos-1_09996 FINAL SINGLE POINT ENERGY -76.375800544178 Magnitude (Debye) : 1.87640 O -0.515999 -0.914580 0.588150 H -0.443427 -0.054116 0.964437 H -0.050769 -0.874977 -0.254258 Water-30water-NPT-pos-1_09997 FINAL SINGLE POINT ENERGY -76.375486627861 Magnitude (Debye) : 1.85584 O -0.518042 -0.914213 0.590419 H -0.438362 -0.059443 1.000912 H -0.044310 -0.878721 -0.261017 Water-30water-NPT-pos-1_09998 FINAL SINGLE POINT ENERGY -76.374501717689 Magnitude (Debye) : 1.84267 O -0.520362 -0.914344 0.592589 H -0.432441 -0.059028 1.036520 H -0.037101 -0.880813 -0.267690 Water-30water-NPT-pos-1_09999 FINAL SINGLE POINT ENERGY -76.373239697931 Magnitude (Debye) : 1.83435 O -0.522795 -0.914596 0.594654 H -0.426070 -0.059474 1.066995 H -0.031147 -0.880602 -0.270108 Water-30water-NPT-pos-1_10000 FINAL SINGLE POINT ENERGY -76.372773145137 Magnitude (Debye) : 1.82907 O -0.525218 -0.914681 0.596663 H -0.419734 -0.065779 1.088818 H -0.027815 -0.877676 -0.265641 Methanol-30water-NPT-pos-1_00001 FINAL SINGLE POINT ENERGY -115.611641839723 Magnitude (Debye) : 1.72289 O 0.749244 0.122212 0.000010 H 1.136616 -0.757351 0.000019 C -0.667307 -0.020044 0.000011 H -1.079093 0.984788 -0.002719 H -1.023615 -0.544724 -0.888040 H -1.024013 -0.540148 0.890594 Methanol-30water-NPT-pos-1_00002 FINAL SINGLE POINT ENERGY -115.610747952011 Magnitude (Debye) : 1.71738 O 0.745978 0.117954 0.008373 H 1.114470 -0.744936 0.032390 C -0.670612 -0.018687 0.003356 H -1.090760 1.008367 -0.002038 H -1.034568 -0.530845 -0.912569 H -1.042259 -0.552419 0.873247 Methanol-30water-NPT-pos-1_00003 FINAL SINGLE POINT ENERGY -115.609049934738 Magnitude (Debye) : 1.70988 O 0.741905 0.114143 0.016495 H 1.099995 -0.742437 0.067996 C -0.673908 -0.016685 0.006200 H -1.101055 1.027376 -0.000844 H -1.043901 -0.516026 -0.934519 H -1.060510 -0.566140 0.858884 Methanol-30water-NPT-pos-1_00004 FINAL SINGLE POINT ENERGY -115.608579773107 Magnitude (Debye) : 1.70424 O 0.736937 0.111058 0.024371 H 1.095241 -0.754298 0.107272 C -0.677528 -0.013817 0.008156 H -1.108082 1.037436 0.001502 H -1.050113 -0.498758 -0.950525 H -1.078632 -0.580953 0.847747 Methanol-30water-NPT-pos-1_00005 FINAL SINGLE POINT ENERGY -115.608812185613 Magnitude (Debye) : 1.70100 O 0.731276 0.108388 0.032031 H 1.097900 -0.775296 0.150029 C -0.681715 -0.010083 0.009073 H -1.111007 1.036891 0.005591 H -1.052441 -0.478563 -0.958860 H -1.096066 -0.595856 0.839023 Methanol-30water-NPT-pos-1_00006 FINAL SINGLE POINT ENERGY -115.608642582589 Magnitude (Debye) : 1.69799 O 0.725265 0.105503 0.039570 H 1.103199 -0.794925 0.195035 C -0.686575 -0.005686 0.009011 H -1.110041 1.026843 0.011946 H -1.050868 -0.455942 -0.959589 H -1.111932 -0.609428 0.831248 Methanol-30water-NPT-pos-1_00007 FINAL SINGLE POINT ENERGY -115.608216986278 Magnitude (Debye) : 1.69311 O 0.719196 0.101856 0.047106 H 1.106676 -0.804008 0.240567 C -0.692040 -0.000991 0.008195 H -1.106423 1.011047 0.021024 H -1.046081 -0.432230 -0.954564 H -1.125293 -0.620249 0.822908 Methanol-30water-NPT-pos-1_00008 FINAL SINGLE POINT ENERGY -115.608081802922 Magnitude (Debye) : 1.68600 O 0.713231 0.097178 0.054733 H 1.105565 -0.797792 0.285182 C -0.697869 0.003532 0.006956 H -1.102270 0.995455 0.033229 H -1.039377 -0.409376 -0.947250 H -1.135465 -0.627324 0.812956 Methanol-30water-NPT-pos-1_00009 FINAL SINGLE POINT ENERGY -115.608525163460 Magnitude (Debye) : 1.67747 O 0.707408 0.091512 0.062479 H 1.099175 -0.776459 0.328316 C -0.703719 0.007427 0.005657 H -1.100076 0.986803 0.048901 H -1.032458 -0.389529 -0.942133 H -1.142259 -0.630401 0.801137 Methanol-30water-NPT-pos-1_00010 FINAL SINGLE POINT ENERGY -115.609311534473 Magnitude (Debye) : 1.66878 O 0.701650 0.085202 0.070277 H 1.089021 -0.744962 0.370830 C -0.709283 0.010433 0.004589 H -1.101662 0.989869 0.068191 H -1.026985 -0.374349 -0.943424 H -1.146117 -0.630106 0.788088 Methanol-30water-NPT-pos-1_00011 FINAL SINGLE POINT ENERGY -115.609657379992 Magnitude (Debye) : 1.66173 O 0.695781 0.078837 0.077943 H 1.078627 -0.712117 0.415428 C -0.714430 0.012646 0.003853 H -1.107153 1.004792 0.090775 H -1.024012 -0.364251 -0.953274 H -1.148108 -0.627873 0.775217 Methanol-30water-NPT-pos-1_00012 FINAL SINGLE POINT ENERGY -115.609450676633 Magnitude (Debye) : 1.65847 O 0.689613 0.073042 0.085212 H 1.072109 -0.687266 0.466058 C -0.719247 0.014472 0.003320 H -1.114972 1.026964 0.115634 H -1.023647 -0.358096 -0.970639 H -1.149743 -0.625633 0.764324 Methanol-30water-NPT-pos-1_00013 FINAL SINGLE POINT ENERGY -115.608962212502 Magnitude (Debye) : 1.66055 O 0.683125 0.068096 0.091913 H 1.071142 -0.674184 0.525211 C -0.723958 0.016404 0.002717 H -1.122859 1.049642 0.141183 H -1.025225 -0.353655 -0.991776 H -1.152594 -0.625255 0.756965 Methanol-30water-NPT-pos-1_00014 FINAL SINGLE POINT ENERGY -115.607522472521 Magnitude (Debye) : 1.66681 O 0.676563 0.063739 0.098136 H 1.073068 -0.668103 0.591051 C -0.728815 0.018801 0.001789 H -1.128899 1.066751 0.165673 H -1.027776 -0.348484 -1.011909 H -1.157782 -0.627867 0.753719 Methanol-30water-NPT-pos-1_00015 FINAL SINGLE POINT ENERGY -115.605223564878 Magnitude (Debye) : 1.67258 O 0.670287 0.059439 0.104186 H 1.072859 -0.660118 0.658180 C -0.734018 0.021799 0.000439 H -1.131990 1.074335 0.187568 H -1.030417 -0.340625 -1.026833 H -1.165602 -0.633423 0.753754 Methanol-30water-NPT-pos-1_00016 FINAL SINGLE POINT ENERGY -115.603680280819 Magnitude (Debye) : 1.67314 O 0.664570 0.054748 0.110382 H 1.066162 -0.642871 0.720753 C -0.739671 0.025315 -0.001240 H -1.131938 1.070962 0.205787 H -1.032550 -0.328930 -1.033864 H -1.175508 -0.640796 0.755024 Methanol-30water-NPT-pos-1_00017 FINAL SINGLE POINT ENERGY -115.604078296587 Magnitude (Debye) : 1.66807 O 0.659517 0.049433 0.116919 H 1.050702 -0.612765 0.774702 C -0.745761 0.029103 -0.003005 H -1.129429 1.057757 0.219861 H -1.033945 -0.313145 -1.032276 H -1.186466 -0.648348 0.754991 Methanol-30water-NPT-pos-1_00018 FINAL SINGLE POINT ENERGY -115.605906450604 Magnitude (Debye) : 1.66223 O 0.655078 0.043485 0.123821 H 1.026438 -0.569939 0.818756 C -0.752155 0.032809 -0.004532 H -1.125984 1.038350 0.230054 H -1.034790 -0.293876 -1.023483 H -1.197409 -0.654613 0.751438 Methanol-30water-NPT-pos-1_00019 FINAL SINGLE POINT ENERGY -115.607460051787 Magnitude (Debye) : 1.66296 O 0.651088 0.037086 0.130909 H 0.995407 -0.517744 0.855054 C -0.758620 0.036027 -0.005473 H -1.123824 1.018514 0.237408 H -1.035694 -0.272471 -1.010999 H -1.207601 -0.658797 0.743050 Methanol-30water-NPT-pos-1_00020 FINAL SINGLE POINT ENERGY -115.607688381375 Magnitude (Debye) : 1.67515 O 0.647303 0.030554 0.137795 H 0.961285 -0.461807 0.889392 C -0.764871 0.038399 -0.005511 H -1.125399 1.004915 0.243526 H -1.037572 -0.250722 -0.999894 H -1.216845 -0.661004 0.729671 Methanol-30water-NPT-pos-1_00021 FINAL SINGLE POINT ENERGY -115.607789377822 Magnitude (Debye) : 1.69767 O 0.643473 0.024209 0.143984 H 0.928110 -0.407789 0.929652 C -0.770664 0.039764 -0.004423 H -1.132487 1.002630 0.249931 H -1.041300 -0.230301 -0.995342 H -1.225552 -0.662238 0.712295 Methanol-30water-NPT-pos-1_00022 FINAL SINGLE POINT ENERGY -115.608984337582 Magnitude (Debye) : 1.72470 O 0.639471 0.018168 0.149192 H 0.898120 -0.358021 0.980759 C -0.775911 0.040296 -0.002178 H -1.145241 1.012528 0.257263 H -1.047177 -0.212066 -1.000408 H -1.234666 -0.664181 0.692801 Methanol-30water-NPT-pos-1_00023 FINAL SINGLE POINT ENERGY -115.609700833767 Magnitude (Debye) : 1.74987 O 0.635333 0.012270 0.153648 H 0.870727 -0.310295 1.039672 C -0.780709 0.040469 0.000998 H -1.162027 1.030828 0.265035 H -1.054516 -0.195729 -1.014377 H -1.245394 -0.668734 0.673418 Methanol-30water-NPT-pos-1_00024 FINAL SINGLE POINT ENERGY -115.608311551483 Magnitude (Debye) : 1.76840 O 0.631138 0.006260 0.157975 H 0.844051 -0.260699 1.096995 C -0.785269 0.040845 0.004666 H -1.180193 1.051238 0.272166 H -1.061780 -0.180208 -1.033120 H -1.258712 -0.677320 0.655962 Methanol-30water-NPT-pos-1_00025 FINAL SINGLE POINT ENERGY -115.605875282352 Magnitude (Debye) : 1.77797 O 0.626875 -0.000022 0.162824 H 0.816873 -0.206702 1.142786 C -0.789812 0.041852 0.008345 H -1.197034 1.067600 0.277686 H -1.067156 -0.164326 -1.051134 H -1.274840 -0.690181 0.641159 Methanol-30water-NPT-pos-1_00026 FINAL SINGLE POINT ENERGY -115.604638395415 Magnitude (Debye) : 1.77923 O 0.622427 -0.006592 0.168626 H 0.789208 -0.147939 1.170457 C -0.794519 0.043676 0.011661 H -1.210430 1.075487 0.281137 H -1.069139 -0.147315 -1.063606 H -1.292981 -0.706085 0.628450 Methanol-30water-NPT-pos-1_00027 FINAL SINGLE POINT ENERGY -115.605678675374 Magnitude (Debye) : 1.77582 O 0.617617 -0.013361 0.175533 H 0.762056 -0.085610 1.178005 C -0.799512 0.046252 0.014409 H -1.219137 1.072824 0.282690 H -1.066857 -0.128978 -1.067618 H -1.311564 -0.722712 0.616427 Methanol-30water-NPT-pos-1_00028 FINAL SINGLE POINT ENERGY -115.608142731717 Magnitude (Debye) : 1.77323 O 0.612268 -0.020191 0.183403 H 0.737060 -0.021621 1.168290 C -0.804845 0.049316 0.016529 H -1.222935 1.060085 0.283153 H -1.060198 -0.109651 -1.062646 H -1.328795 -0.737465 0.603556 Methanol-30water-NPT-pos-1_00029 FINAL SINGLE POINT ENERGY -115.609910524939 Magnitude (Debye) : 1.77665 O 0.606239 -0.026956 0.191805 H 0.716232 0.042377 1.148981 C -0.810479 0.052469 0.018078 H -1.222716 1.040341 0.283955 H -1.049815 -0.090086 -1.050688 H -1.343229 -0.748273 0.588772 Methanol-30water-NPT-pos-1_00030 FINAL SINGLE POINT ENERGY -115.609902376953 Magnitude (Debye) : 1.78786 O 0.599452 -0.033607 0.200123 H 0.701590 0.105962 1.131009 C -0.816274 0.055222 0.019196 H -1.220438 1.019011 0.287077 H -1.037013 -0.071283 -1.036077 H -1.354146 -0.754111 0.571765 Methanol-30water-NPT-pos-1_00031 FINAL SINGLE POINT ENERGY -115.609316661134 Magnitude (Debye) : 1.80350 O 0.591917 -0.040179 0.207854 H 0.694566 0.170068 1.123561 C -0.822015 0.057091 0.020071 H -1.218715 1.002761 0.294728 H -1.023486 -0.054217 -1.024644 H -1.361709 -0.755220 0.553014 Methanol-30water-NPT-pos-1_00032 FINAL SINGLE POINT ENERGY -115.609328466002 Magnitude (Debye) : 1.81662 O 0.583743 -0.046687 0.215004 H 0.695366 0.235192 1.127599 C -0.827485 0.057771 0.020865 H -1.219795 0.997031 0.308600 H -1.010838 -0.039486 -1.021811 H -1.366924 -0.753053 0.533661 Methanol-30water-NPT-pos-1_00033 FINAL SINGLE POINT ENERGY -115.609211852231 Magnitude (Debye) : 1.81995 O 0.575106 -0.052998 0.222089 H 0.702866 0.299363 1.135550 C -0.832560 0.057332 0.021614 H -1.224341 1.003120 0.328889 H -1.000086 -0.027008 -1.030061 H -1.371423 -0.749945 0.515237 Methanol-30water-NPT-pos-1_00034 FINAL SINGLE POINT ENERGY -115.608130246810 Magnitude (Debye) : 1.80929 O 0.566190 -0.058867 0.229725 H 0.715131 0.358605 1.137588 C -0.837247 0.056234 0.022174 H -1.231101 1.017381 0.353884 H -0.991499 -0.016051 -1.047518 H -1.377036 -0.748489 0.499252 Methanol-30water-NPT-pos-1_00035 FINAL SINGLE POINT ENERGY -115.606574598972 Magnitude (Debye) : 1.78520 O 0.557146 -0.064055 0.238312 H 0.730046 0.408911 1.126840 C -0.841628 0.055105 0.022296 H -1.237812 1.033392 0.380610 H -0.984865 -0.005600 -1.068970 H -1.385194 -0.750656 0.486679 Methanol-30water-NPT-pos-1_00036 FINAL SINGLE POINT ENERGY -115.605805575305 Magnitude (Debye) : 1.75223 O 0.548083 -0.068422 0.247946 H 0.745755 0.447743 1.100940 C -0.845825 0.054466 0.021770 H -1.242391 1.044887 0.405911 H -0.979891 0.005237 -1.088340 H -1.396356 -0.756991 0.477537 Methanol-30water-NPT-pos-1_00037 FINAL SINGLE POINT ENERGY -115.606392339311 Magnitude (Debye) : 1.71709 O 0.539072 -0.071991 0.258450 H 0.761023 0.474910 1.061898 C -0.849983 0.054580 0.020525 H -1.243602 1.047522 0.427259 H -0.976432 0.017028 -1.100750 H -1.409799 -0.766368 0.470849 Methanol-30water-NPT-pos-1_00038 FINAL SINGLE POINT ENERGY -115.607544718129 Magnitude (Debye) : 1.68742 O 0.530138 -0.074982 0.269407 H 0.775647 0.493228 1.015643 C -0.854269 0.055449 0.018647 H -1.241250 1.039475 0.443136 H -0.974549 0.030011 -1.103556 H -1.423944 -0.776522 0.465018 Methanol-30water-NPT-pos-1_00039 FINAL SINGLE POINT ENERGY -115.608182333788 Magnitude (Debye) : 1.67031 O 0.521249 -0.077822 0.280244 H 0.790791 0.508661 0.970909 C -0.858828 0.056877 0.016346 H -1.236177 1.021536 0.453218 H -0.974485 0.044168 -1.096693 H -1.436994 -0.784999 0.458401 Methanol-30water-NPT-pos-1_00040 FINAL SINGLE POINT ENERGY -115.608375759706 Magnitude (Debye) : 1.66913 O 0.512351 -0.081027 0.290425 H 0.808452 0.528470 0.936061 C -0.863745 0.058534 0.013900 H -1.230203 0.997047 0.458477 H -0.976604 0.059323 -1.082664 H -1.447512 -0.789985 0.449757 Methanol-30water-NPT-pos-1_00041 FINAL SINGLE POINT ENERGY -115.608334795500 Magnitude (Debye) : 1.68055 O 0.503480 -0.084908 0.299759 H 0.829339 0.556557 0.914099 C -0.868999 0.060011 0.011615 H -1.225939 0.971551 0.461163 H -0.981299 0.075247 -1.066188 H -1.454759 -0.790774 0.438481 Methanol-30water-NPT-pos-1_00042 FINAL SINGLE POINT ENERGY -115.607310787317 Magnitude (Debye) : 1.69552 O 0.494858 -0.089359 0.308489 H 0.850988 0.590174 0.900949 C -0.874452 0.060908 0.009770 H -1.226277 0.951639 0.464367 H -0.988858 0.091779 -1.053143 H -1.458803 -0.787903 0.424646 Methanol-30water-NPT-pos-1_00043 FINAL SINGLE POINT ENERGY -115.605798978112 Magnitude (Debye) : 1.70403 O 0.486791 -0.093997 0.317022 H 0.868822 0.622434 0.889611 C -0.879892 0.060996 0.008547 H -1.233415 0.942565 0.470830 H -0.999270 0.108899 -1.048540 H -1.460457 -0.783035 0.408930 Methanol-30water-NPT-pos-1_00044 FINAL SINGLE POINT ENERGY -115.605266343521 Magnitude (Debye) : 1.70016 O 0.479506 -0.098446 0.325642 H 0.878622 0.646906 0.874642 C -0.885131 0.060412 0.007981 H -1.247785 0.945570 0.481438 H -1.012038 0.126681 -1.054199 H -1.461123 -0.778631 0.392428 Methanol-30water-NPT-pos-1_00045 FINAL SINGLE POINT ENERGY -115.605935177683 Magnitude (Debye) : 1.68437 O 0.473059 -0.102482 0.334428 H 0.878020 0.660083 0.853654 C -0.890092 0.059664 0.007955 H -1.267779 0.957225 0.494685 H -1.026128 0.145098 -1.067816 H -1.462451 -0.777339 0.376338 Methanol-30water-NPT-pos-1_00046 FINAL SINGLE POINT ENERGY -115.606966861511 Magnitude (Debye) : 1.66312 O 0.467336 -0.106083 0.343282 H 0.866970 0.662110 0.827157 C -0.894823 0.059407 0.008255 H -1.290552 0.971506 0.507698 H -1.040148 0.163865 -1.084280 H -1.465777 -0.781115 0.361541 Methanol-30water-NPT-pos-1_00047 FINAL SINGLE POINT ENERGY -115.607434058062 Magnitude (Debye) : 1.64678 O 0.462067 -0.109446 0.351965 H 0.847849 0.657031 0.798134 C -0.899476 0.060148 0.008669 H -1.313156 0.982503 0.517715 H -1.052671 0.182450 -1.098024 H -1.471543 -0.790374 0.348257 Methanol-30water-NPT-pos-1_00048 FINAL SINGLE POINT ENERGY -115.607097576550 Magnitude (Debye) : 1.64629 O 0.456875 -0.112984 0.360153 H 0.825159 0.652532 0.771390 C -0.904279 0.062085 0.009060 H -1.333285 0.986039 0.522987 H -1.062515 0.200216 -1.104816 H -1.479083 -0.803709 0.335987 Methanol-30water-NPT-pos-1_00049 FINAL SINGLE POINT ENERGY -115.607118496227 Magnitude (Debye) : 1.66850 O 0.451380 -0.117181 0.367547 H 0.804040 0.657512 0.751823 C -0.909481 0.065101 0.009385 H -1.349602 0.980212 0.523077 H -1.068906 0.216595 -1.102584 H -1.486967 -0.818424 0.323816 Methanol-30water-NPT-pos-1_00050 FINAL SINGLE POINT ENERGY -115.608350478906 Magnitude (Debye) : 1.71249 O 0.445380 -0.122241 0.374044 H 0.787370 0.676433 0.741508 C -0.915275 0.068845 0.009667 H -1.361848 0.965445 0.518894 H -1.071520 0.231227 -1.091621 H -1.493630 -0.831534 0.310819 Methanol-30water-NPT-pos-1_00051 FINAL SINGLE POINT ENERGY -115.609174008553 Magnitude (Debye) : 1.76921 O 0.438945 -0.127839 0.379809 H 0.774136 0.705192 0.738363 C -0.921714 0.072811 0.009976 H -1.370866 0.944382 0.512636 H -1.070455 0.244065 -1.074498 H -1.497902 -0.840659 0.296368 Methanol-30water-NPT-pos-1_00052 FINAL SINGLE POINT ENERGY -115.608130064010 Magnitude (Debye) : 1.82472 O 0.432279 -0.133307 0.385117 H 0.761241 0.734227 0.738297 C -0.928651 0.076407 0.010399 H -1.378502 0.921544 0.507594 H -1.066145 0.255435 -1.055679 H -1.499305 -0.844587 0.280250 Methanol-30water-NPT-pos-1_00053 FINAL SINGLE POINT ENERGY -115.606327055894 Magnitude (Debye) : 1.86574 O 0.425550 -0.138010 0.390182 H 0.746099 0.754489 0.737938 C -0.935768 0.079060 0.011022 H -1.387193 0.902367 0.507548 H -1.059225 0.266024 -1.040595 H -1.498160 -0.843511 0.262663 Methanol-30water-NPT-pos-1_00054 FINAL SINGLE POINT ENERGY -115.605933685638 Magnitude (Debye) : 1.88399 O 0.418822 -0.141551 0.395098 H 0.727701 0.760669 0.735680 C -0.942686 0.080391 0.011895 H -1.398977 0.891233 0.515501 H -1.050341 0.276714 -1.033911 H -1.495591 -0.839041 0.244139 Methanol-30water-NPT-pos-1_00055 FINAL SINGLE POINT ENERGY -115.607487856542 Magnitude (Debye) : 1.87775 O 0.412057 -0.143825 0.399858 H 0.706641 0.751969 0.731680 C -0.949128 0.080415 0.013008 H -1.414260 0.889246 0.532161 H -1.040003 0.288247 -1.037449 H -1.493375 -0.833912 0.225412 Methanol-30water-NPT-pos-1_00056 FINAL SINGLE POINT ENERGY -115.609188899604 Magnitude (Debye) : 1.85181 O 0.405128 -0.145028 0.404369 H 0.684947 0.732180 0.727700 C -0.955003 0.079558 0.014266 H -1.431409 0.893658 0.555417 H -1.028602 0.300918 -1.049204 H -1.493541 -0.831279 0.207200 Methanol-30water-NPT-pos-1_00057 FINAL SINGLE POINT ENERGY -115.609132807214 Magnitude (Debye) : 1.81633 O 0.397842 -0.145647 0.408472 H 0.665813 0.709337 0.726929 C -0.960389 0.078431 0.015513 H -1.447663 0.899564 0.581376 H -1.016592 0.314514 -1.064370 H -1.497717 -0.833593 0.189954 Methanol-30water-NPT-pos-1_00058 FINAL SINGLE POINT ENERGY -115.607882957186 Magnitude (Debye) : 1.78361 O 0.389995 -0.146318 0.411987 H 0.652784 0.693523 0.733234 C -0.965469 0.077536 0.016591 H -1.460434 0.902177 0.605955 H -1.004634 0.328524 -1.077469 H -1.506428 -0.841476 0.173688 Methanol-30water-NPT-pos-1_00059 FINAL SINGLE POINT ENERGY -115.607372726908 Magnitude (Debye) : 1.76368 O 0.381483 -0.147482 0.414823 H 0.647959 0.691296 0.749171 C -0.970474 0.077100 0.017386 H -1.468105 0.898186 0.625991 H -0.993583 0.342405 -1.084091 H -1.518816 -0.853336 0.158029 Methanol-30water-NPT-pos-1_00060 FINAL SINGLE POINT ENERGY -115.607566025391 Magnitude (Debye) : 1.76065 O 0.372402 -0.149053 0.417093 H 0.650313 0.700499 0.773907 C -0.975614 0.077082 0.017846 H -1.470272 0.886190 0.639720 H -0.984367 0.355790 -1.081749 H -1.532971 -0.866067 0.142452 Methanol-30water-NPT-pos-1_00061 FINAL SINGLE POINT ENERGY -115.607278223332 Magnitude (Debye) : 1.77110 O 0.363014 -0.150539 0.419069 H 0.656237 0.712252 0.803627 C -0.981002 0.077260 0.017966 H -1.467718 0.866730 0.646941 H -0.977837 0.368618 -1.070140 H -1.546638 -0.876303 0.126528 Methanol-30water-NPT-pos-1_00062 FINAL SINGLE POINT ENERGY -115.606522811606 Magnitude (Debye) : 1.78602 O 0.353616 -0.151433 0.421031 H 0.661588 0.717319 0.833884 C -0.986619 0.077308 0.017774 H -1.462353 0.842202 0.649088 H -0.974653 0.381234 -1.051141 H -1.557879 -0.881511 0.110050 Methanol-30water-NPT-pos-1_00063 FINAL SINGLE POINT ENERGY -115.606045552657 Magnitude (Debye) : 1.79528 O 0.344462 -0.151452 0.423172 H 0.663146 0.709985 0.861355 C -0.992317 0.076856 0.017322 H -1.457052 0.816592 0.649145 H -0.975197 0.394455 -1.028606 H -1.565512 -0.880623 0.093041 Methanol-30water-NPT-pos-1_00064 FINAL SINGLE POINT ENERGY -115.606446622788 Magnitude (Debye) : 1.79126 O 0.335726 -0.150584 0.425567 H 0.659112 0.688843 0.884481 C -0.997875 0.075578 0.016688 H -1.455162 0.794644 0.651059 H -0.979543 0.409513 -1.007668 H -1.569321 -0.874258 0.075694 Methanol-30water-NPT-pos-1_00065 FINAL SINGLE POINT ENERGY -115.607791012704 Magnitude (Debye) : 1.77070 O 0.327486 -0.149067 0.428166 H 0.649265 0.656530 0.903718 C -1.003081 0.073339 0.015979 H -1.459455 0.780182 0.658290 H -0.987488 0.427743 -0.993248 H -1.570089 -0.864652 0.058281 Methanol-30water-NPT-pos-1_00066 FINAL SINGLE POINT ENERGY -115.609141491805 Magnitude (Debye) : 1.73584 O 0.319705 -0.147359 0.430788 H 0.635052 0.619309 0.921761 C -1.007840 0.070357 0.015325 H -1.470922 0.774233 0.671999 H -0.998648 0.449957 -0.988016 H -1.569448 -0.855251 0.041055 Methanol-30water-NPT-pos-1_00067 FINAL SINGLE POINT ENERGY -115.609401873164 Magnitude (Debye) : 1.69472 O 0.312247 -0.146050 0.433127 H 0.619278 0.585811 0.943351 C -1.012220 0.067225 0.014834 H -1.488368 0.774507 0.690330 H -1.012535 0.475819 -0.991067 H -1.569421 -0.849840 0.024155 Methanol-30water-NPT-pos-1_00068 FINAL SINGLE POINT ENERGY -115.608914890055 Magnitude (Debye) : 1.65920 O 0.304958 -0.145636 0.434874 H 0.604638 0.563480 0.973352 C -1.016437 0.064686 0.014542 H -1.509196 0.776748 0.709531 H -1.028544 0.503740 -0.998465 H -1.571613 -0.851186 0.007557 Methanol-30water-NPT-pos-1_00069 FINAL SINGLE POINT ENERGY -115.608210100081 Magnitude (Debye) : 1.64068 O 0.297808 -0.146214 0.435935 H 0.591470 0.553716 1.013036 C -1.020800 0.063333 0.014416 H -1.530577 0.776615 0.725727 H -1.045925 0.531400 -1.005147 H -1.576376 -0.859767 -0.008872 Methanol-30water-NPT-pos-1_00070 FINAL SINGLE POINT ENERGY -115.606825483437 Magnitude (Debye) : 1.64494 O 0.290923 -0.147430 0.436533 H 0.577289 0.551105 1.058305 C -1.025643 0.063427 0.014388 H -1.550226 0.770881 0.736121 H -1.063790 0.556466 -1.006742 H -1.582562 -0.873463 -0.025245 Methanol-30water-NPT-pos-1_00071 FINAL SINGLE POINT ENERGY -115.605160836040 Magnitude (Debye) : 1.66968 O 0.284462 -0.148765 0.437039 H 0.558837 0.547905 1.102337 C -1.031248 0.064895 0.014384 H -1.566758 0.757895 0.739495 H -1.081192 0.577158 -1.000581 H -1.588093 -0.888525 -0.041566 Methanol-30water-NPT-pos-1_00072 FINAL SINGLE POINT ENERGY -115.604529299752 Magnitude (Debye) : 1.70701 O 0.278515 -0.149799 0.437769 H 0.533980 0.538200 1.139149 C -1.037778 0.067421 0.014341 H -1.579868 0.737684 0.736362 H -1.097232 0.592590 -0.986077 H -1.590884 -0.901065 -0.057731 Methanol-30water-NPT-pos-1_00073 FINAL SINGLE POINT ENERGY -115.605509360166 Magnitude (Debye) : 1.74796 O 0.273077 -0.150303 0.438889 H 0.502264 0.519249 1.165378 C -1.045237 0.070537 0.014210 H -1.590444 0.711919 0.729000 H -1.111160 0.602981 -0.964791 H -1.589549 -0.908233 -0.073618 Methanol-30water-NPT-pos-1_00074 FINAL SINGLE POINT ENERGY -115.607243924016 Magnitude (Debye) : 1.78525 O 0.268063 -0.150238 0.440396 H 0.464756 0.491400 1.180830 C -1.053465 0.073686 0.013957 H -1.600536 0.683664 0.721287 H -1.122463 0.609743 -0.940262 H -1.583726 -0.908817 -0.089185 Methanol-30water-NPT-pos-1_00075 FINAL SINGLE POINT ENERGY -115.608353929429 Magnitude (Debye) : 1.81441 O 0.263330 -0.149744 0.442109 H 0.423681 0.457761 1.188738 C -1.062171 0.076311 0.013586 H -1.612943 0.656675 0.717993 H -1.130913 0.615365 -0.917452 H -1.574137 -0.903440 -0.104569 Methanol-30water-NPT-pos-1_00076 FINAL SINGLE POINT ENERGY -115.608410352174 Magnitude (Debye) : 1.83398 O 0.258706 -0.149098 0.443676 H 0.381901 0.423593 1.195643 C -1.071035 0.078006 0.013164 H -1.630103 0.634068 0.723179 H -1.136555 0.622837 -0.901427 H -1.562473 -0.894457 -0.120146 Methanol-30water-NPT-pos-1_00077 FINAL SINGLE POINT ENERGY -115.608311769103 Magnitude (Debye) : 1.84511 O 0.254034 -0.148602 0.444675 H 0.342027 0.394495 1.209538 C -1.079838 0.078698 0.012823 H -1.652635 0.616876 0.738176 H -1.139619 0.634512 -0.895313 H -1.551082 -0.885471 -0.136536 Methanol-30water-NPT-pos-1_00078 FINAL SINGLE POINT ENERGY -115.608557272868 Magnitude (Debye) : 1.85069 O 0.249209 -0.148372 0.444878 H 0.305498 0.373044 1.235276 C -1.088529 0.078695 0.012702 H -1.678690 0.603696 0.760721 H -1.140407 0.650954 -0.898622 H -1.542378 -0.880321 -0.154496 Methanol-30water-NPT-pos-1_00079 FINAL SINGLE POINT ENERGY -115.607963812174 Magnitude (Debye) : 1.85439 O 0.244171 -0.148214 0.444472 H 0.272624 0.356801 1.270632 C -1.097175 0.078495 0.012856 H -1.704799 0.591757 0.786095 H -1.139278 0.670691 -0.907422 H -1.538065 -0.881567 -0.174662 Methanol-30water-NPT-pos-1_00080 FINAL SINGLE POINT ENERGY -115.605836101381 Magnitude (Debye) : 1.85935 O 0.238853 -0.147761 0.443936 H 0.243455 0.340423 1.308065 C -1.105875 0.078498 0.013228 H -1.727390 0.578352 0.809161 H -1.136704 0.691073 -0.916243 H -1.538515 -0.889203 -0.197214 Methanol-30water-NPT-pos-1_00081 FINAL SINGLE POINT ENERGY -115.603429309047 Magnitude (Debye) : 1.86690 O 0.233160 -0.146699 0.443749 H 0.218234 0.319111 1.339695 C -1.114700 0.078832 0.013678 H -1.743879 0.561698 0.825885 H -1.133299 0.709435 -0.920132 H -1.542768 -0.900564 -0.221682 Methanol-30water-NPT-pos-1_00082 FINAL SINGLE POINT ENERGY -115.602512488903 Magnitude (Debye) : 1.87635 O 0.227000 -0.144871 0.444204 H 0.197272 0.290262 1.360507 C -1.123661 0.079366 0.014030 H -1.753148 0.541195 0.834058 H -1.129774 0.723895 -0.915861 H -1.549115 -0.911555 -0.247056 Methanol-30water-NPT-pos-1_00083 FINAL SINGLE POINT ENERGY -115.603677669114 Magnitude (Debye) : 1.88558 O 0.220309 -0.142288 0.445361 H 0.180725 0.253564 1.369276 C -1.132685 0.079818 0.014101 H -1.755674 0.517397 0.833578 H -1.126866 0.733757 -0.902340 H -1.555814 -0.918252 -0.272116 Methanol-30water-NPT-pos-1_00084 FINAL SINGLE POINT ENERGY -115.605846361862 Magnitude (Debye) : 1.89217 O 0.213077 -0.139096 0.447052 H 0.168436 0.210568 1.368644 C -1.141614 0.079843 0.013717 H -1.753528 0.491866 0.826531 H -1.125254 0.739673 -0.880651 H -1.561581 -0.918042 -0.295788 Methanol-30water-NPT-pos-1_00085 FINAL SINGLE POINT ENERGY -115.607253125094 Magnitude (Debye) : 1.89425 O 0.205352 -0.135536 0.448897 H 0.159883 0.164069 1.364845 C -1.150212 0.079087 0.012742 H -1.750184 0.466913 0.817008 H -1.125484 0.743695 -0.853896 H -1.565801 -0.910141 -0.317404 Methanol-30water-NPT-pos-1_00086 FINAL SINGLE POINT ENERGY -115.607456044773 Magnitude (Debye) : 1.89038 O 0.197230 -0.131868 0.450380 H 0.154233 0.117019 1.366236 C -1.158207 0.077252 0.011116 H -1.749833 0.445060 0.810215 H -1.127908 0.749065 -0.826655 H -1.568573 -0.895687 -0.336892 Methanol-30water-NPT-pos-1_00087 FINAL SINGLE POINT ENERGY -115.607687677521 Magnitude (Debye) : 1.87906 O 0.188823 -0.128271 0.451092 H 0.150560 0.071008 1.379356 C -1.165361 0.074212 0.008932 H -1.755940 0.428139 0.810528 H -1.132669 0.759414 -0.803720 H -1.570638 -0.877538 -0.354837 Methanol-30water-NPT-pos-1_00088 FINAL SINGLE POINT ENERGY -115.608328524793 Magnitude (Debye) : 1.85922 O 0.180231 -0.124784 0.450998 H 0.148050 0.025460 1.404220 C -1.171563 0.070152 0.006469 H -1.769594 0.416403 0.819199 H -1.139773 0.777258 -0.788141 H -1.573192 -0.859721 -0.372407 Methanol-30water-NPT-pos-1_00089 FINAL SINGLE POINT ENERGY -115.608095840249 Magnitude (Debye) : 1.83190 O 0.171526 -0.121367 0.450459 H 0.145977 -0.021303 1.434062 C -1.176856 0.065607 0.004097 H -1.789022 0.408425 0.833639 H -1.149171 0.802495 -0.779730 H -1.577504 -0.846351 -0.391020 Methanol-30water-NPT-pos-1_00090 FINAL SINGLE POINT ENERGY -115.606445353837 Magnitude (Debye) : 1.80106 O 0.162760 -0.117995 0.449954 H 0.143540 -0.070419 1.459924 C -1.181412 0.061285 0.002125 H -1.810745 0.401885 0.848997 H -1.160754 0.832188 -0.775367 H -1.584325 -0.840137 -0.411728 Methanol-30water-NPT-pos-1_00091 FINAL SINGLE POINT ENERGY -115.604446833825 Magnitude (Debye) : 1.77178 O 0.153980 -0.114699 0.449840 H 0.139903 -0.121859 1.474842 C -1.185489 0.057783 0.000688 H -1.831201 0.394511 0.860435 H -1.174255 0.861840 -0.770821 H -1.593343 -0.841168 -0.434579 Methanol-30water-NPT-pos-1_00092 FINAL SINGLE POINT ENERGY -115.603513710664 Magnitude (Debye) : 1.74791 O 0.145226 -0.111546 0.450279 H 0.134370 -0.174701 1.475349 C -1.189397 0.055412 -0.000254 H -1.847790 0.384618 0.864599 H -1.189198 0.887042 -0.762512 H -1.603132 -0.846936 -0.458426 Methanol-30water-NPT-pos-1_00093 FINAL SINGLE POINT ENERGY -115.604327929325 Magnitude (Debye) : 1.73112 O 0.136546 -0.108612 0.451242 H 0.126529 -0.227713 1.461440 C -1.193455 0.054203 -0.000861 H -1.859282 0.371278 0.860163 H -1.204937 0.904616 -0.748427 H -1.611685 -0.853614 -0.481390 Methanol-30water-NPT-pos-1_00094 FINAL SINGLE POINT ENERGY -115.606424754255 Magnitude (Debye) : 1.72161 O 0.127999 -0.105945 0.452539 H 0.116291 -0.279960 1.436177 C -1.197934 0.053987 -0.001346 H -1.865928 0.354318 0.847921 H -1.220764 0.913192 -0.728369 H -1.617124 -0.857593 -0.501594 Methanol-30water-NPT-pos-1_00095 FINAL SINGLE POINT ENERGY -115.608484325257 Magnitude (Debye) : 1.71940 O 0.119658 -0.103538 0.453842 H 0.103840 -0.331347 1.405201 C -1.202998 0.054464 -0.001930 H -1.869445 0.334259 0.830684 H -1.236020 0.913496 -0.703926 H -1.618186 -0.856480 -0.517741 Methanol-30water-NPT-pos-1_00096 FINAL SINGLE POINT ENERGY -115.609432070607 Magnitude (Debye) : 1.72413 O 0.111598 -0.101315 0.454751 H 0.089528 -0.382890 1.375505 C -1.208656 0.055242 -0.002796 H -1.872798 0.312163 0.812906 H -1.250188 0.908411 -0.678269 H -1.614431 -0.849515 -0.529436 Methanol-30water-NPT-pos-1_00097 FINAL SINGLE POINT ENERGY -115.609383606562 Magnitude (Debye) : 1.73403 O 0.103887 -0.099164 0.454948 H 0.073782 -0.436144 1.352722 C -1.214754 0.055897 -0.004029 H -1.879509 0.289308 0.799708 H -1.262952 0.902603 -0.655600 H -1.606265 -0.837640 -0.537302 Methanol-30water-NPT-pos-1_00098 FINAL SINGLE POINT ENERGY -115.609119904279 Magnitude (Debye) : 1.74538 O 0.096572 -0.097027 0.454391 H 0.057125 -0.491732 1.337935 C -1.221057 0.056107 -0.005554 H -1.892305 0.266699 0.795107 H -1.274209 0.901261 -0.639962 H -1.594870 -0.823344 -0.542952 Methanol-30water-NPT-pos-1_00099 FINAL SINGLE POINT ENERGY -115.608849527908 Magnitude (Debye) : 1.75384 O 0.089662 -0.094975 0.453349 H 0.040269 -0.548077 1.327150 C -1.227391 0.055822 -0.007132 H -1.911641 0.244698 0.800136 H -1.283983 0.907887 -0.633531 H -1.581998 -0.810203 -0.548758 Methanol-30water-NPT-pos-1_00100 FINAL SINGLE POINT ENERGY -115.608276357379 Magnitude (Debye) : 1.75657 O 0.083123 -0.093184 0.452228 H 0.024128 -0.601822 1.314156 C -1.233740 0.055338 -0.008455 H -1.935288 0.223098 0.812338 H -1.292296 0.922393 -0.635401 H -1.569542 -0.801882 -0.557263 Methanol-30water-NPT-pos-1_00101 FINAL SINGLE POINT ENERGY -115.607476813664 Magnitude (Debye) : 1.75326 O 0.076887 -0.091850 0.451374 H 0.009693 -0.649359 1.293779 C -1.240242 0.055134 -0.009308 H -1.959429 0.201533 0.827119 H -1.299119 0.941214 -0.642051 H -1.558929 -0.800649 -0.570245 Methanol-30water-NPT-pos-1_00102 FINAL SINGLE POINT ENERGY -115.607033933767 Magnitude (Debye) : 1.74561 O 0.070873 -0.091102 0.450971 H -0.002148 -0.688178 1.263535 C -1.247118 0.055582 -0.009668 H -1.980254 0.179830 0.839708 H -1.304452 0.959280 -0.649050 H -1.550668 -0.806178 -0.587854 Methanol-30water-NPT-pos-1_00103 FINAL SINGLE POINT ENERGY -115.607334547163 Magnitude (Debye) : 1.73644 O 0.065008 -0.090960 0.451026 H -0.010751 -0.717728 1.224022 C -1.254591 0.056775 -0.009700 H -1.995050 0.158099 0.846506 H -1.308439 0.972109 -0.652646 H -1.544407 -0.815582 -0.608485 Methanol-30water-NPT-pos-1_00104 FINAL SINGLE POINT ENERGY -115.608098978117 Magnitude (Debye) : 1.72962 O 0.059236 -0.091295 0.451365 H -0.015827 -0.739996 1.178782 C -1.262800 0.058544 -0.009681 H -2.002659 0.136692 0.845678 H -1.311429 0.977030 -0.650572 H -1.539420 -0.824718 -0.629522 Methanol-30water-NPT-pos-1_00105 FINAL SINGLE POINT ENERGY -115.608740113862 Magnitude (Debye) : 1.72964 O 0.053528 -0.091824 0.451663 H -0.017436 -0.759597 1.133659 C -1.271735 0.060552 -0.009906 H -2.003571 0.116115 0.837319 H -1.313973 0.973680 -0.642291 H -1.535096 -0.829726 -0.648344 Methanol-30water-NPT-pos-1_00106 FINAL SINGLE POINT ENERGY -115.609061491626 Magnitude (Debye) : 1.73951 O 0.047874 -0.092183 0.451547 H -0.015809 -0.782506 1.094943 C -1.281193 0.062373 -0.010619 H -1.999869 0.096932 0.823444 H -1.316730 0.964111 -0.628971 H -1.531184 -0.828039 -0.663072 Methanol-30water-NPT-pos-1_00107 FINAL SINGLE POINT ENERGY -115.609170417663 Magnitude (Debye) : 1.75813 O 0.042262 -0.092123 0.450795 H -0.011040 -0.812748 1.066143 C -1.290789 0.063548 -0.011972 H -1.995003 0.079648 0.807768 H -1.320350 0.952575 -0.613245 H -1.527841 -0.818818 -0.672959 Methanol-30water-NPT-pos-1_00108 FINAL SINGLE POINT ENERGY -115.608793558684 Magnitude (Debye) : 1.77980 O 0.036664 -0.091710 0.449480 H -0.002966 -0.849153 1.045797 C -1.300027 0.063661 -0.013999 H -1.993124 0.064615 0.794945 H -1.325349 0.944674 -0.598557 H -1.525588 -0.803046 -0.678559 Methanol-30water-NPT-pos-1_00109 FINAL SINGLE POINT ENERGY -115.608121400747 Magnitude (Debye) : 1.79647 O 0.031049 -0.091291 0.447886 H 0.008533 -0.885897 1.028980 C -1.308446 0.062488 -0.016598 H -1.997716 0.052001 0.788976 H -1.332015 0.945461 -0.587833 H -1.525233 -0.783391 -0.681715 Methanol-30water-NPT-pos-1_00110 FINAL SINGLE POINT ENERGY -115.607919717539 Magnitude (Debye) : 1.80095 O 0.025401 -0.091272 0.446300 H 0.023182 -0.916176 1.010667 C -1.315782 0.060153 -0.019522 H -2.009998 0.041865 0.791286 H -1.340380 0.956988 -0.581923 H -1.527755 -0.763734 -0.685301 Methanol-30water-NPT-pos-1_00111 FINAL SINGLE POINT ENERGY -115.608389949358 Magnitude (Debye) : 1.78948 O 0.019717 -0.091927 0.444895 H 0.040282 -0.935290 0.987821 C -1.322047 0.057144 -0.022432 H -2.028300 0.034235 0.799946 H -1.350231 0.977072 -0.579050 H -1.534090 -0.748155 -0.692491 Methanol-30water-NPT-pos-1_00112 FINAL SINGLE POINT ENERGY -115.609219981721 Magnitude (Debye) : 1.76261 O 0.013998 -0.093321 0.443695 H 0.058928 -0.941994 0.959910 C -1.327480 0.054088 -0.025006 H -2.049022 0.029065 0.810783 H -1.361156 1.000498 -0.575889 H -1.544769 -0.739378 -0.705506 Methanol-30water-NPT-pos-1_00113 FINAL SINGLE POINT ENERGY -115.609840026567 Magnitude (Debye) : 1.72468 O 0.008229 -0.095282 0.442584 H 0.078304 -0.938841 0.928731 C -1.332437 0.051460 -0.027070 H -2.068245 0.026129 0.819308 H -1.372620 1.021444 -0.569232 H -1.559561 -0.737444 -0.724381 Methanol-30water-NPT-pos-1_00114 FINAL SINGLE POINT ENERGY -115.609833265449 Magnitude (Debye) : 1.68261 O 0.002374 -0.097431 0.441331 H 0.097981 -0.931861 0.897896 C -1.337276 0.049424 -0.028642 H -2.082910 0.024973 0.822137 H -1.384067 1.035404 -0.557070 H -1.577372 -0.739721 -0.746764 Methanol-30water-NPT-pos-1_00115 FINAL SINGLE POINT ENERGY -115.609536365015 Magnitude (Debye) : 1.64429 O -0.003624 -0.099276 0.439656 H 0.118060 -0.928842 0.871590 C -1.342269 0.047880 -0.029871 H -2.091335 0.024956 0.817623 H -1.395001 1.040151 -0.538941 H -1.596553 -0.742291 -0.768976 Methanol-30water-NPT-pos-1_00116 FINAL SINGLE POINT ENERGY -115.609713175102 Magnitude (Debye) : 1.61615 O -0.009812 -0.100461 0.437366 H 0.138776 -0.935448 0.852442 C -1.347545 0.046553 -0.030939 H -2.093391 0.025306 0.806036 H -1.405042 1.036088 -0.515902 H -1.615359 -0.741558 -0.787454 Methanol-30water-NPT-pos-1_00117 FINAL SINGLE POINT ENERGY -115.609879637119 Magnitude (Debye) : 1.60093 O -0.016161 -0.101005 0.434474 H 0.159601 -0.951324 0.839807 C -1.353071 0.045076 -0.031990 H -2.090540 0.025169 0.789554 H -1.413953 1.026262 -0.490317 H -1.632314 -0.735243 -0.799772 Methanol-30water-NPT-pos-1_00118 FINAL SINGLE POINT ENERGY -115.608947586507 Magnitude (Debye) : 1.59714 O -0.022544 -0.101279 0.431160 H 0.178832 -0.970551 0.830418 C -1.358665 0.043049 -0.033113 H -2.085690 0.023669 0.772029 H -1.421660 1.015881 -0.465434 H -1.646423 -0.722750 -0.805108 Methanol-30water-NPT-pos-1_00119 FINAL SINGLE POINT ENERGY -115.607409595306 Magnitude (Debye) : 1.60006 O -0.028778 -0.101743 0.427647 H 0.194228 -0.985872 0.820635 C -1.364056 0.040160 -0.034344 H -2.082609 0.019997 0.758259 H -1.428231 1.010839 -0.444522 H -1.657299 -0.705183 -0.804385 Methanol-30water-NPT-pos-1_00120 FINAL SINGLE POINT ENERGY -115.606773927891 Magnitude (Debye) : 1.60364 O -0.034691 -0.102728 0.424098 H 0.203941 -0.992269 0.808043 C -1.369006 0.036369 -0.035648 H -2.084631 0.013551 0.752466 H -1.433773 1.015149 -0.429657 H -1.665235 -0.685186 -0.800202 Methanol-30water-NPT-pos-1_00121 FINAL SINGLE POINT ENERGY -115.607449838742 Magnitude (Debye) : 1.60254 O -0.040175 -0.104339 0.420587 H 0.207113 -0.988423 0.791964 C -1.373436 0.032046 -0.036864 H -2.093053 0.004067 0.756431 H -1.438340 1.028685 -0.420844 H -1.671162 -0.666493 -0.796456 Methanol-30water-NPT-pos-1_00122 FINAL SINGLE POINT ENERGY -115.608340758515 Magnitude (Debye) : 1.59408 O -0.045210 -0.106439 0.417092 H 0.204162 -0.976959 0.773450 C -1.377488 0.027872 -0.037691 H -2.106381 -0.008336 0.768596 H -1.441964 1.047271 -0.416279 H -1.676339 -0.652933 -0.797320 Methanol-30water-NPT-pos-1_00123 FINAL SINGLE POINT ENERGY -115.608422159447 Magnitude (Debye) : 1.57940 O -0.049871 -0.108674 0.413500 H 0.196783 -0.964038 0.755004 C -1.381464 0.024538 -0.037801 H -2.121150 -0.023236 0.784944 H -1.444768 1.064980 -0.413449 H -1.681726 -0.646919 -0.805532 Methanol-30water-NPT-pos-1_00124 FINAL SINGLE POINT ENERGY -115.607952368326 Magnitude (Debye) : 1.56310 O -0.054292 -0.110577 0.409637 H 0.187456 -0.957610 0.739804 C -1.385712 0.022446 -0.037032 H -2.133513 -0.040042 0.800799 H -1.447049 1.076586 -0.410150 H -1.687363 -0.648237 -0.820888 Methanol-30water-NPT-pos-1_00125 FINAL SINGLE POINT ENERGY -115.607973512604 Magnitude (Debye) : 1.55131 O -0.058582 -0.111813 0.405370 H 0.178171 -0.963467 0.730112 C -1.390522 0.021620 -0.035456 H -2.140486 -0.058114 0.812283 H -1.449274 1.078973 -0.404995 H -1.692330 -0.654219 -0.840258 Methanol-30water-NPT-pos-1_00126 FINAL SINGLE POINT ENERGY -115.608509003481 Magnitude (Debye) : 1.54926 O -0.062734 -0.112432 0.400702 H 0.169164 -0.981143 0.725768 C -1.396052 0.021780 -0.033306 H -2.140543 -0.076851 0.817070 H -1.452045 1.071672 -0.397553 H -1.695318 -0.661147 -0.859152 Methanol-30water-NPT-pos-1_00127 FINAL SINGLE POINT ENERGY -115.608729572292 Magnitude (Debye) : 1.55974 O -0.066638 -0.112856 0.395772 H 0.159076 -1.004171 0.724399 C -1.402292 0.022460 -0.030859 H -2.133799 -0.095781 0.814672 H -1.456067 1.056938 -0.388334 H -1.695268 -0.665707 -0.873478 Methanol-30water-NPT-pos-1_00128 FINAL SINGLE POINT ENERGY -115.608377727844 Magnitude (Debye) : 1.58288 O -0.070157 -0.113609 0.390763 H 0.146292 -1.024416 0.723070 C -1.409072 0.023108 -0.028367 H -2.122019 -0.114659 0.806532 H -1.462106 1.039457 -0.378659 H -1.691719 -0.665801 -0.880593 Methanol-30water-NPT-pos-1_00129 FINAL SINGLE POINT ENERGY -115.608089454453 Magnitude (Debye) : 1.61606 O -0.073195 -0.115080 0.385826 H 0.129960 -1.035871 0.719650 C -1.416095 0.023199 -0.026053 H -2.108425 -0.133552 0.795889 H -1.470915 1.025316 -0.370283 H -1.684905 -0.660816 -0.879722 Methanol-30water-NPT-pos-1_00130 FINAL SINGLE POINT ENERGY -115.608574849577 Magnitude (Debye) : 1.65403 O -0.075725 -0.117420 0.381048 H 0.110280 -1.036264 0.713358 C -1.422991 0.022399 -0.024114 H -2.097108 -0.152817 0.787165 H -1.483091 1.019890 -0.364640 H -1.675717 -0.651643 -0.872042 Methanol-30water-NPT-pos-1_00131 FINAL SINGLE POINT ENERGY -115.609769855425 Magnitude (Debye) : 1.69004 O -0.077786 -0.120518 0.376439 H 0.088398 -1.027382 0.704862 C -1.429426 0.020752 -0.022679 H -2.091783 -0.172859 0.784537 H -1.498895 1.025254 -0.361944 H -1.665606 -0.640534 -0.860588 Methanol-30water-NPT-pos-1_00132 FINAL SINGLE POINT ENERGY -115.610561516494 Magnitude (Debye) : 1.71796 O -0.079484 -0.124019 0.371922 H 0.066147 -1.014765 0.696190 C -1.435209 0.018701 -0.021707 H -2.094193 -0.193678 0.789984 H -1.518122 1.039056 -0.360854 H -1.656380 -0.630698 -0.849756 Methanol-30water-NPT-pos-1_00133 FINAL SINGLE POINT ENERGY -115.610385066738 Magnitude (Debye) : 1.73467 O -0.080966 -0.127414 0.367351 H 0.045564 -1.006208 0.690216 C -1.440349 0.016869 -0.020939 H -2.103251 -0.214517 0.802159 H -1.540079 1.055919 -0.359074 H -1.649839 -0.625379 -0.844106 Methanol-30water-NPT-pos-1_00134 FINAL SINGLE POINT ENERGY -115.609963713628 Magnitude (Debye) : 1.74102 O -0.082378 -0.130275 0.362586 H 0.028179 -1.008119 0.689364 C -1.445018 0.015751 -0.020018 H -2.115736 -0.234012 0.817131 H -1.563713 1.070002 -0.354355 H -1.647267 -0.626461 -0.846491 Methanol-30water-NPT-pos-1_00135 FINAL SINGLE POINT ENERGY -115.609750324224 Magnitude (Debye) : 1.74072 O -0.083823 -0.132527 0.357602 H 0.014484 -1.021168 0.693959 C -1.449448 0.015499 -0.018723 H -2.127852 -0.250698 0.830275 H -1.587827 1.076936 -0.345200 H -1.649052 -0.633373 -0.856580 Methanol-30water-NPT-pos-1_00136 FINAL SINGLE POINT ENERGY -115.609237065501 Magnitude (Debye) : 1.73840 O -0.085358 -0.134491 0.352510 H 0.004113 -1.039743 0.701896 C -1.453848 0.015915 -0.017056 H -2.136500 -0.263491 0.837874 H -1.611297 1.074742 -0.331132 H -1.654715 -0.643279 -0.871061 Methanol-30water-NPT-pos-1_00137 FINAL SINGLE POINT ENERGY -115.608377567815 Magnitude (Debye) : 1.73833 O -0.087028 -0.136635 0.347488 H -0.003538 -1.055910 0.710011 C -1.458350 0.016555 -0.015178 H -2.139903 -0.271954 0.837935 H -1.633270 1.064112 -0.312694 H -1.663285 -0.652408 -0.885358 Methanol-30water-NPT-pos-1_00138 FINAL SINGLE POINT ENERGY -115.607837210207 Magnitude (Debye) : 1.74361 O -0.088869 -0.139327 0.342689 H -0.008918 -1.063493 0.715623 C -1.462988 0.016871 -0.013296 H -2.137806 -0.276417 0.830483 H -1.653311 1.048323 -0.291322 H -1.673706 -0.657425 -0.895417 Methanol-30water-NPT-pos-1_00139 FINAL SINGLE POINT ENERGY -115.608016113662 Magnitude (Debye) : 1.75506 O -0.090908 -0.142715 0.338198 H -0.012239 -1.059957 0.717352 C -1.467699 0.016320 -0.011618 H -2.131494 -0.278012 0.817585 H -1.671431 1.032639 -0.269048 H -1.685096 -0.656207 -0.898739 Methanol-30water-NPT-pos-1_00140 FINAL SINGLE POINT ENERGY -115.608680318306 Magnitude (Debye) : 1.77054 O -0.093167 -0.146697 0.334015 H -0.013497 -1.046809 0.715409 C -1.472325 0.014507 -0.010339 H -2.123627 -0.278587 0.803132 H -1.687892 1.022800 -0.247960 H -1.696874 -0.648124 -0.894774 Methanol-30water-NPT-pos-1_00141 FINAL SINGLE POINT ENERGY -115.609268191188 Magnitude (Debye) : 1.78538 O -0.095667 -0.150942 0.330041 H -0.012471 -1.029314 0.711631 C -1.476660 0.011356 -0.009635 H -2.117647 -0.280347 0.792057 H -1.702744 1.022628 -0.229485 H -1.708836 -0.634070 -0.884993 Methanol-30water-NPT-pos-1_00142 FINAL SINGLE POINT ENERGY -115.609508034757 Magnitude (Debye) : 1.79402 O -0.098437 -0.154962 0.326092 H -0.008744 -1.015164 0.709051 C -1.480529 0.007209 -0.009564 H -2.116538 -0.285164 0.788716 H -1.715373 1.032048 -0.213917 H -1.721194 -0.616339 -0.872753 Methanol-30water-NPT-pos-1_00143 FINAL SINGLE POINT ENERGY -115.609653293683 Magnitude (Debye) : 1.79196 O -0.101508 -0.158327 0.321977 H -0.001932 -1.011148 0.710508 C -1.483876 0.002710 -0.009925 H -2.121321 -0.293766 0.794879 H -1.724531 1.047249 -0.200562 H -1.734558 -0.598228 -0.862764 Methanol-30water-NPT-pos-1_00144 FINAL SINGLE POINT ENERGY -115.609760098085 Magnitude (Debye) : 1.77756 O -0.104887 -0.160929 0.317621 H 0.007838 -1.018851 0.716643 C -1.486802 -0.001464 -0.010243 H -2.130424 -0.305431 0.808790 H -1.728849 1.062767 -0.188316 H -1.749704 -0.583103 -0.859781 Methanol-30water-NPT-pos-1_00145 FINAL SINGLE POINT ENERGY -115.609412250942 Magnitude (Debye) : 1.75250 O -0.108534 -0.163060 0.313118 H 0.019607 -1.033571 0.725206 C -1.489523 -0.004872 -0.009975 H -2.140553 -0.318447 0.826153 H -1.727400 1.073731 -0.176199 H -1.767016 -0.572997 -0.866532 Methanol-30water-NPT-pos-1_00146 FINAL SINGLE POINT ENERGY -115.608616084729 Magnitude (Debye) : 1.72094 O -0.112373 -0.165195 0.308647 H 0.031855 -1.047841 0.732520 C -1.492304 -0.007424 -0.008791 H -2.148248 -0.330917 0.842080 H -1.720010 1.077169 -0.163639 H -1.785909 -0.567621 -0.882129 Methanol-30water-NPT-pos-1_00147 FINAL SINGLE POINT ENERGY -115.608002106195 Magnitude (Debye) : 1.68843 O -0.116315 -0.167740 0.304368 H 0.043056 -1.055536 0.735397 C -1.495402 -0.009342 -0.006682 H -2.151013 -0.341362 0.852643 H -1.707324 1.072507 -0.150552 H -1.804802 -0.564724 -0.902444 Methanol-30water-NPT-pos-1_00148 FINAL SINGLE POINT ENERGY -115.608116437536 Magnitude (Debye) : 1.66090 O -0.120276 -0.170907 0.300368 H 0.052107 -1.053858 0.732177 C -1.499004 -0.011025 -0.003863 H -2.147810 -0.349009 0.855660 H -1.690724 1.061592 -0.137298 H -1.821699 -0.561444 -0.922120 Methanol-30water-NPT-pos-1_00149 FINAL SINGLE POINT ENERGY -115.608794811262 Magnitude (Debye) : 1.64309 O -0.124193 -0.174684 0.296639 H 0.058566 -1.043743 0.723044 C -1.503180 -0.012919 -0.000651 H -2.139181 -0.353901 0.851005 H -1.672122 1.048340 -0.124551 H -1.834864 -0.555486 -0.936529 Methanol-30water-NPT-pos-1_00150 FINAL SINGLE POINT ENERGY -115.609313629728 Magnitude (Debye) : 1.63690 O -0.128032 -0.178848 0.293079 H 0.062795 -1.029616 0.710010 C -1.507843 -0.015391 0.002601 H -2.127206 -0.356906 0.840680 H -1.653614 1.037757 -0.113083 H -1.843235 -0.545662 -0.942841 Methanol-30water-NPT-pos-1_00151 FINAL SINGLE POINT ENERGY -115.609228957368 Magnitude (Debye) : 1.64076 O -0.131797 -0.183017 0.289503 H 0.065923 -1.018376 0.696439 C -1.512737 -0.018588 0.005538 H -2.115238 -0.359594 0.828583 H -1.637048 1.034149 -0.103473 H -1.846575 -0.531995 -0.940386 Methanol-30water-NPT-pos-1_00152 FINAL SINGLE POINT ENERGY -115.608995926996 Magnitude (Debye) : 1.65034 O -0.135508 -0.186809 0.285717 H 0.069331 -1.016789 0.685711 C -1.517483 -0.022316 0.007860 H -2.107204 -0.363847 0.819632 H -1.623707 1.039113 -0.095835 H -1.845497 -0.515654 -0.930732 Methanol-30water-NPT-pos-1_00153 FINAL SINGLE POINT ENERGY -115.608978544200 Magnitude (Debye) : 1.66009 O -0.139143 -0.190077 0.281644 H 0.073645 -1.027590 0.679249 C -1.521684 -0.026058 0.009465 H -2.106264 -0.371074 0.817929 H -1.614296 1.050752 -0.089746 H -1.841441 -0.498812 -0.917567 Methanol-30water-NPT-pos-1_00154 FINAL SINGLE POINT ENERGY -115.608590306315 Magnitude (Debye) : 1.66470 O -0.142607 -0.193039 0.277379 H 0.078091 -1.047573 0.675589 C -1.525076 -0.029173 0.010595 H -2.113293 -0.381338 0.824602 H -1.609127 1.064768 -0.084432 H -1.836479 -0.484288 -0.906098 Methanol-30water-NPT-pos-1_00155 FINAL SINGLE POINT ENERGY -115.607560493300 Magnitude (Debye) : 1.66060 O -0.145765 -0.196122 0.273126 H 0.080996 -1.069965 0.671587 C -1.527615 -0.031142 0.011786 H -2.126435 -0.393139 0.837081 H -1.608303 1.076448 -0.079073 H -1.832789 -0.474767 -0.901502 Methanol-30water-NPT-pos-1_00156 FINAL SINGLE POINT ENERGY -115.606748515263 Magnitude (Debye) : 1.64754 O -0.148508 -0.199728 0.269084 H 0.080791 -1.088322 0.664311 C -1.529474 -0.031729 0.013573 H -2.142161 -0.404128 0.850534 H -1.611789 1.082224 -0.073058 H -1.831819 -0.471672 -0.906557 Methanol-30water-NPT-pos-1_00157 FINAL SINGLE POINT ENERGY -115.606958244512 Magnitude (Debye) : 1.62909 O -0.150789 -0.204084 0.265380 H 0.076632 -1.098847 0.652121 C -1.530978 -0.031024 0.016176 H -2.156841 -0.412118 0.860089 H -1.619430 1.080437 -0.066113 H -1.833685 -0.474407 -0.919969 Methanol-30water-NPT-pos-1_00158 FINAL SINGLE POINT ENERGY -115.608015278671 Magnitude (Debye) : 1.61166 O -0.152633 -0.209205 0.262060 H 0.068554 -1.101056 0.634960 C -1.532494 -0.029374 0.019438 H -2.167806 -0.415761 0.862359 H -1.630957 1.071564 -0.058328 H -1.837352 -0.480718 -0.937058 Methanol-30water-NPT-pos-1_00159 FINAL SINGLE POINT ENERGY -115.609104667701 Magnitude (Debye) : 1.60246 O -0.154141 -0.214889 0.259087 H 0.057417 -1.097749 0.614282 C -1.534313 -0.027266 0.022969 H -2.173797 -0.414818 0.856097 H -1.646000 1.058121 -0.050090 H -1.841369 -0.487784 -0.952120 Methanol-30water-NPT-pos-1_00160 FINAL SINGLE POINT ENERGY -115.609533056223 Magnitude (Debye) : 1.60697 O -0.155470 -0.220749 0.256359 H 0.044742 -1.094464 0.592677 C -1.536545 -0.025200 0.026300 H -2.175087 -0.410189 0.842340 H -1.664094 1.044176 -0.041990 H -1.844506 -0.493184 -0.960509 Methanol-30water-NPT-pos-1_00161 FINAL SINGLE POINT ENERGY -115.609432543765 Magnitude (Debye) : 1.62651 O -0.156799 -0.226326 0.253749 H 0.032244 -1.097741 0.572986 C -1.539086 -0.023572 0.028974 H -2.173435 -0.403813 0.824273 H -1.684625 1.034232 -0.034670 H -1.846054 -0.495362 -0.959656 Methanol-30water-NPT-pos-1_00162 FINAL SINGLE POINT ENERGY -115.609453574936 Magnitude (Debye) : 1.65744 O -0.158265 -0.231297 0.251187 H 0.021010 -1.111737 0.556928 C -1.541665 -0.022540 0.030592 H -2.171771 -0.398335 0.806679 H -1.706727 1.031536 -0.028649 H -1.845922 -0.493784 -0.949374 Methanol-30water-NPT-pos-1_00163 FINAL SINGLE POINT ENERGY -115.609603313387 Magnitude (Debye) : 1.69249 O -0.159914 -0.235670 0.248721 H 0.010918 -1.135240 0.544158 C -1.543966 -0.021959 0.030918 H -2.173262 -0.396375 0.794631 H -1.729128 1.036583 -0.024160 H -1.844660 -0.488973 -0.931859 Methanol-30water-NPT-pos-1_00164 FINAL SINGLE POINT ENERGY -115.609281873114 Magnitude (Debye) : 1.72301 O -0.161725 -0.239755 0.246488 H 0.000947 -1.162348 0.532792 C -1.545795 -0.021445 0.030017 H -2.179749 -0.399462 0.791446 H -1.750172 1.046950 -0.021116 H -1.843439 -0.482475 -0.911476 Methanol-30water-NPT-pos-1_00165 FINAL SINGLE POINT ENERGY -115.608330593775 Magnitude (Debye) : 1.74150 O -0.163658 -0.243935 0.244637 H -0.009968 -1.186058 0.520768 C -1.547186 -0.020564 0.028333 H -2.190500 -0.407252 0.797094 H -1.768078 1.058570 -0.019199 H -1.843895 -0.476608 -0.894027 Methanol-30water-NPT-pos-1_00166 FINAL SINGLE POINT ENERGY -115.607508010993 Magnitude (Debye) : 1.74443 O -0.165704 -0.248483 0.243267 H -0.022368 -1.201337 0.506797 C -1.548387 -0.019005 0.026547 H -2.202496 -0.417749 0.808449 H -1.781297 1.067437 -0.018029 H -1.847660 -0.473723 -0.885051 Methanol-30water-NPT-pos-1_00167 FINAL SINGLE POINT ENERGY -115.607647757001 Magnitude (Debye) : 1.73385 O -0.167900 -0.253475 0.242407 H -0.036139 -1.206437 0.490638 C -1.549756 -0.016700 0.025236 H -2.211972 -0.428315 0.821056 H -1.788799 1.070843 -0.017305 H -1.855589 -0.475029 -0.887393 Methanol-30water-NPT-pos-1_00168 FINAL SINGLE POINT ENERGY -115.608569655617 Magnitude (Debye) : 1.71649 O -0.170328 -0.258778 0.242014 H -0.050616 -1.203112 0.473023 C -1.551645 -0.013859 0.024617 H -2.215897 -0.436634 0.830887 H -1.790211 1.067985 -0.016890 H -1.867176 -0.479779 -0.899668 Methanol-30water-NPT-pos-1_00169 FINAL SINGLE POINT ENERGY -115.609244003025 Magnitude (Debye) : 1.70117 O -0.173103 -0.264065 0.241982 H -0.064746 -1.196253 0.455415 C -1.554289 -0.010913 0.024541 H -2.212704 -0.441237 0.835326 H -1.785845 1.060126 -0.016813 H -1.880739 -0.485628 -0.917120 Methanol-30water-NPT-pos-1_00170 FINAL SINGLE POINT ENERGY -115.609269572949 Magnitude (Debye) : 1.69532 O -0.176349 -0.268901 0.242171 H -0.077326 -1.192565 0.439543 C -1.557719 -0.008383 0.024654 H -2.202491 -0.441675 0.833554 H -1.776606 1.050389 -0.017237 H -1.894169 -0.489797 -0.934027 Methanol-30water-NPT-pos-1_00171 FINAL SINGLE POINT ENERGY -115.609174183835 Magnitude (Debye) : 1.70192 O -0.180157 -0.272929 0.242450 H -0.087385 -1.197605 0.426695 C -1.561752 -0.006742 0.024553 H -2.187001 -0.438536 0.826669 H -1.763782 1.043005 -0.018390 H -1.905654 -0.490066 -0.945724 Methanol-30water-NPT-pos-1_00172 FINAL SINGLE POINT ENERGY -115.609331214319 Magnitude (Debye) : 1.71853 O -0.184548 -0.276092 0.242750 H -0.094553 -1.212306 0.417100 C -1.566053 -0.006263 0.023854 H -2.169427 -0.433330 0.817580 H -1.748666 1.041852 -0.020463 H -1.914052 -0.485238 -0.949548 Methanol-30water-NPT-pos-1_00173 FINAL SINGLE POINT ENERGY -115.609438903381 Magnitude (Debye) : 1.73883 O -0.189470 -0.278672 0.243066 H -0.099070 -1.232287 0.410009 C -1.570233 -0.006892 0.022243 H -2.153872 -0.428125 0.810450 H -1.732209 1.048650 -0.023488 H -1.919030 -0.475250 -0.945099 Methanol-30water-NPT-pos-1_00174 FINAL SINGLE POINT ENERGY -115.609338966534 Magnitude (Debye) : 1.75503 O -0.194821 -0.281114 0.243421 H -0.101456 -1.250819 0.404355 C -1.573956 -0.008239 0.019571 H -2.144227 -0.424764 0.809335 H -1.714943 1.061991 -0.027241 H -1.921103 -0.461160 -0.934228 Methanol-30water-NPT-pos-1_00175 FINAL SINGLE POINT ENERGY -115.609163496768 Magnitude (Debye) : 1.75998 O -0.200483 -0.283796 0.243829 H -0.102168 -1.262316 0.399333 C -1.577032 -0.009717 0.016002 H -2.142712 -0.423856 0.816207 H -1.697213 1.078029 -0.031276 H -1.921628 -0.445052 -0.920849 Methanol-30water-NPT-pos-1_00176 FINAL SINGLE POINT ENERGY -115.608996541215 Magnitude (Debye) : 1.74889 O -0.206350 -0.286918 0.244286 H -0.101470 -1.264179 0.394622 C -1.579453 -0.010767 0.012075 H -2.149038 -0.424263 0.829682 H -1.679466 1.092231 -0.035054 H -1.922617 -0.429718 -0.910298 Methanol-30water-NPT-pos-1_00177 FINAL SINGLE POINT ENERGY -115.608968020587 Magnitude (Debye) : 1.72100 O -0.212350 -0.290468 0.244768 H -0.099408 -1.257218 0.390388 C -1.581346 -0.011004 0.008534 H -2.160934 -0.423657 0.845645 H -1.662355 1.100970 -0.038114 H -1.926146 -0.417877 -0.907728 Methanol-30water-NPT-pos-1_00178 FINAL SINGLE POINT ENERGY -115.609238572277 Magnitude (Debye) : 1.68021 O -0.218452 -0.294241 0.245232 H -0.095800 -1.245314 0.387216 C -1.582898 -0.010297 0.005985 H -2.175459 -0.419639 0.859160 H -1.646679 1.102402 -0.040198 H -1.933391 -0.411063 -0.915680 Methanol-30water-NPT-pos-1_00179 FINAL SINGLE POINT ENERGY -115.609558814494 Magnitude (Debye) : 1.63382 O -0.224665 -0.297894 0.245622 H -0.090259 -1.234332 0.385959 C -1.584311 -0.008781 0.004624 H -2.190082 -0.410597 0.866169 H -1.633264 1.096766 -0.041307 H -1.943908 -0.408920 -0.932482 Methanol-30water-NPT-pos-1_00180 FINAL SINGLE POINT ENERGY -115.609626640985 Magnitude (Debye) : 1.59029 O -0.231014 -0.301097 0.245888 H -0.082401 -1.229858 0.387425 C -1.585763 -0.006796 0.004244 H -2.203226 -0.396033 0.864390 H -1.622845 1.086326 -0.041710 H -1.955870 -0.409615 -0.953118 Methanol-30water-NPT-pos-1_00181 FINAL SINGLE POINT ENERGY -115.609359937461 Magnitude (Debye) : 1.55656 O -0.237494 -0.303714 0.246015 H -0.072311 -1.234209 0.391949 C -1.587379 -0.004772 0.004412 H -2.214461 -0.376567 0.853627 H -1.615956 1.074948 -0.041897 H -1.966990 -0.410883 -0.971719 Methanol-30water-NPT-pos-1_00182 FINAL SINGLE POINT ENERGY -115.608677729319 Magnitude (Debye) : 1.53593 O -0.244032 -0.305900 0.246039 H -0.060916 -1.245032 0.399159 C -1.589207 -0.003091 0.004628 H -2.224530 -0.353788 0.835739 H -1.612834 1.067101 -0.042499 H -1.975342 -0.410873 -0.983635 Methanol-30water-NPT-pos-1_00183 FINAL SINGLE POINT ENERGY -115.607709435972 Magnitude (Debye) : 1.52745 O -0.250497 -0.307994 0.246039 H -0.049856 -1.257013 0.408169 C -1.591223 -0.001946 0.004419 H -2.235240 -0.329972 0.814327 H -1.613372 1.066277 -0.044155 H -1.979763 -0.408507 -0.986371 Methanol-30water-NPT-pos-1_00184 FINAL SINGLE POINT ENERGY -115.606974616878 Magnitude (Debye) : 1.52693 O -0.256733 -0.310327 0.246112 H -0.040917 -1.264951 0.418001 C -1.593367 -0.001246 0.003398 H -2.249003 -0.307586 0.793944 H -1.617141 1.073447 -0.047356 H -1.979969 -0.403569 -0.979789 Methanol-30water-NPT-pos-1_00185 FINAL SINGLE POINT ENERGY -115.606789161931 Magnitude (Debye) : 1.52872 O -0.262607 -0.313094 0.246350 H -0.035491 -1.265824 0.427925 C -1.595592 -0.000632 0.001369 H -2.267825 -0.288611 0.778668 H -1.623463 1.086628 -0.052330 H -1.976581 -0.396715 -0.966058 Methanol-30water-NPT-pos-1_00186 FINAL SINGLE POINT ENERGY -115.606865390530 Magnitude (Debye) : 1.52718 O -0.268045 -0.316308 0.246826 H -0.034313 -1.259428 0.437656 C -1.597928 0.000383 -0.001549 H -2.292006 -0.273930 0.770480 H -1.631504 1.101901 -0.059024 H -1.971077 -0.389442 -0.949429 Methanol-30water-NPT-pos-1_00187 FINAL SINGLE POINT ENERGY -115.606619327708 Magnitude (Debye) : 1.51847 O -0.273052 -0.319802 0.247578 H -0.037393 -1.248162 0.447434 C -1.600489 0.002255 -0.004906 H -2.319491 -0.263231 0.768575 H -1.640362 1.115033 -0.067169 H -1.965571 -0.383877 -0.935559 Methanol-30water-NPT-pos-1_00188 FINAL SINGLE POINT ENERGY -115.606057582838 Magnitude (Debye) : 1.50257 O -0.277708 -0.323271 0.248604 H -0.044127 -1.236323 0.458009 C -1.603425 0.005292 -0.008098 H -2.346562 -0.255485 0.770170 H -1.649164 1.122791 -0.076407 H -1.962186 -0.382171 -0.929881 Methanol-30water-NPT-pos-1_00189 FINAL SINGLE POINT ENERGY -115.605815175027 Magnitude (Debye) : 1.48387 O -0.282143 -0.326362 0.249860 H -0.053625 -1.228758 0.470436 C -1.606885 0.009562 -0.010677 H -2.369255 -0.249560 0.771987 H -1.657156 1.123659 -0.086403 H -1.962128 -0.385512 -0.935213 Methanol-30water-NPT-pos-1_00190 FINAL SINGLE POINT ENERGY -115.606120296388 Magnitude (Debye) : 1.46945 O -0.286488 -0.328807 0.251294 H -0.065272 -1.228783 0.485588 C -1.611013 0.014848 -0.012558 H -2.384511 -0.244611 0.771395 H -1.663782 1.118125 -0.096949 H -1.965063 -0.393394 -0.950184 Methanol-30water-NPT-pos-1_00191 FINAL SINGLE POINT ENERGY -115.606446497763 Magnitude (Debye) : 1.46624 O -0.290820 -0.330557 0.252881 H -0.079200 -1.236354 0.503608 C -1.615925 0.020686 -0.014000 H -2.390751 -0.240211 0.766948 H -1.668733 1.108638 -0.108027 H -1.969442 -0.403831 -0.970026 Methanol-30water-NPT-pos-1_00192 FINAL SINGLE POINT ENERGY -115.606286270769 Magnitude (Debye) : 1.47859 O -0.295158 -0.331783 0.254643 H -0.096202 -1.248098 0.523732 C -1.621662 0.026478 -0.015436 H -2.388050 -0.236349 0.758579 H -1.671948 1.099152 -0.119816 H -1.973408 -0.414282 -0.988953 Methanol-30water-NPT-pos-1_00193 FINAL SINGLE POINT ENERGY -115.605886310071 Magnitude (Debye) : 1.50667 O -0.299488 -0.332763 0.256634 H -0.117120 -1.259254 0.544660 C -1.628146 0.031663 -0.017320 H -2.378157 -0.233384 0.747657 H -1.673542 1.094012 -0.132596 H -1.975539 -0.422523 -1.002177 Methanol-30water-NPT-pos-1_00194 FINAL SINGLE POINT ENERGY -115.605920972380 Magnitude (Debye) : 1.54668 O -0.303805 -0.333748 0.258904 H -0.142298 -1.265786 0.565123 C -1.635174 0.035892 -0.020069 H -2.364327 -0.231961 0.736888 H -1.673713 1.096245 -0.146541 H -1.975159 -0.427111 -1.006859 Methanol-30water-NPT-pos-1_00195 FINAL SINGLE POINT ENERGY -115.606772438954 Magnitude (Debye) : 1.59256 O -0.308133 -0.334887 0.261469 H -0.171406 -1.265527 0.584313 C -1.642427 0.039144 -0.024013 H -2.350710 -0.232798 0.729791 H -1.672664 1.106067 -0.161449 H -1.972390 -0.427578 -1.002397 Methanol-30water-NPT-pos-1_00196 FINAL SINGLE POINT ENERGY -115.608157203120 Magnitude (Debye) : 1.63780 O -0.312530 -0.336195 0.264298 H -0.203575 -1.258441 0.602111 C -1.649537 0.041716 -0.029300 H -2.341086 -0.236279 0.729484 H -1.670614 1.120739 -0.176631 H -1.968101 -0.424527 -0.990456 Methanol-30water-NPT-pos-1_00197 FINAL SINGLE POINT ENERGY -115.609282414010 Magnitude (Debye) : 1.67644 O -0.317078 -0.337557 0.267306 H -0.237640 -1.246438 0.619171 C -1.656167 0.044064 -0.035754 H -2.337330 -0.241947 0.737079 H -1.667850 1.135899 -0.191048 H -1.963825 -0.419653 -0.974854 Methanol-30water-NPT-pos-1_00198 FINAL SINGLE POINT ENERGY -115.609484633561 Magnitude (Debye) : 1.70427 O -0.321870 -0.338765 0.270359 H -0.272406 -1.232793 0.636820 C -1.662094 0.046630 -0.042825 H -2.338752 -0.248298 0.750822 H -1.664753 1.147342 -0.203624 H -1.961559 -0.415553 -0.961017 Methanol-30water-NPT-pos-1_00199 FINAL SINGLE POINT ENERGY -115.609051251114 Magnitude (Debye) : 1.72027 O -0.326987 -0.339604 0.273306 H -0.306847 -1.221009 0.656647 C -1.667214 0.049709 -0.049746 H -2.342886 -0.253183 0.766786 H -1.661770 1.152289 -0.213547 H -1.963284 -0.415031 -0.954472 Methanol-30water-NPT-pos-1_00200 FINAL SINGLE POINT ENERGY -115.608853258963 Magnitude (Debye) : 1.72720 O -0.332495 -0.339955 0.276025 H -0.340188 -1.213160 0.679792 C -1.671541 0.053361 -0.055860 H -2.346944 -0.254505 0.780489 H -1.659367 1.149984 -0.220475 H -1.970150 -0.419820 -0.958362 Methanol-30water-NPT-pos-1_00201 FINAL SINGLE POINT ENERGY -115.608965295076 Magnitude (Debye) : 1.73014 O -0.338438 -0.339880 0.278467 H -0.371777 -1.208734 0.706260 C -1.675199 0.057346 -0.060886 H -2.348898 -0.250784 0.788276 H -1.657962 1.141816 -0.224634 H -1.981838 -0.429500 -0.971580 Methanol-30water-NPT-pos-1_00202 FINAL SINGLE POINT ENERGY -115.608753916563 Magnitude (Debye) : 1.73433 O -0.344851 -0.339599 0.280670 H -0.400894 -1.204968 0.734839 C -1.678403 0.061187 -0.064942 H -2.347947 -0.241395 0.788079 H -1.657861 1.131072 -0.226798 H -1.996685 -0.441661 -0.989397 Methanol-30water-NPT-pos-1_00203 FINAL SINGLE POINT ENERGY -115.608083128780 Magnitude (Debye) : 1.74301 O -0.351760 -0.339390 0.282715 H -0.426725 -1.198410 0.763679 C -1.681377 0.064326 -0.068375 H -2.344644 -0.226610 0.779749 H -1.659202 1.122155 -0.228131 H -2.012468 -0.453125 -1.005945 Methanol-30water-NPT-pos-1_00204 FINAL SINGLE POINT ENERGY -115.607577409191 Magnitude (Debye) : 1.75620 O -0.359173 -0.339482 0.284689 H -0.448530 -1.186499 0.791080 C -1.684271 0.066338 -0.071619 H -2.340852 -0.207519 0.765131 H -1.661914 1.119104 -0.229891 H -2.027149 -0.461148 -1.016427 Methanol-30water-NPT-pos-1_00205 FINAL SINGLE POINT ENERGY -115.607772744095 Magnitude (Debye) : 1.77081 O -0.367069 -0.339986 0.286636 H -0.465861 -1.168424 0.816095 C -1.687099 0.067110 -0.075112 H -2.339492 -0.185806 0.747813 H -1.665728 1.123804 -0.233062 H -2.039263 -0.464040 -1.018134 Methanol-30water-NPT-pos-1_00206 FINAL SINGLE POINT ENERGY -115.608583115114 Magnitude (Debye) : 1.78206 O -0.375392 -0.340873 0.288535 H -0.478706 -1.145291 0.838870 C -1.689740 0.066895 -0.079223 H -2.343852 -0.163331 0.732261 H -1.670207 1.135012 -0.238116 H -2.048063 -0.461386 -1.010700 Methanol-30water-NPT-pos-1_00207 FINAL SINGLE POINT ENERGY -115.609511196075 Magnitude (Debye) : 1.78507 O -0.384053 -0.342002 0.290300 H -0.487503 -1.119751 0.860699 C -1.692033 0.066216 -0.084113 H -2.356324 -0.141518 0.722173 H -1.674811 1.149035 -0.245031 H -2.053606 -0.454111 -0.996087 Methanol-30water-NPT-pos-1_00208 FINAL SINGLE POINT ENERGY -115.609911645222 Magnitude (Debye) : 1.77627 O -0.392939 -0.343180 0.291804 H -0.493013 -1.095096 0.883643 C -1.693911 0.065688 -0.089581 H -2.377019 -0.120923 0.718715 H -1.678967 1.161454 -0.253494 H -2.056843 -0.444458 -0.978424 Methanol-30water-NPT-pos-1_00209 FINAL SINGLE POINT ENERGY -115.609471633239 Magnitude (Debye) : 1.75507 O -0.401937 -0.344257 0.292941 H -0.496081 -1.073860 0.909580 C -1.695475 0.065875 -0.095059 H -2.403381 -0.101319 0.720038 H -1.682147 1.168706 -0.263131 H -2.059515 -0.435692 -0.963370 Methanol-30water-NPT-pos-1_00210 FINAL SINGLE POINT ENERGY -115.608662608921 Magnitude (Debye) : 1.72482 O -0.410944 -0.345215 0.293705 H -0.497407 -1.056563 0.939023 C -1.696981 0.067182 -0.099832 H -2.431225 -0.082223 0.722485 H -1.683915 1.168980 -0.273681 H -2.063602 -0.431194 -0.956485 Methanol-30water-NPT-pos-1_00211 FINAL SINGLE POINT ENERGY -115.608157444205 Magnitude (Debye) : 1.69237 O -0.419874 -0.346181 0.294210 H -0.497494 -1.041541 0.970579 C -1.698797 0.069748 -0.103382 H -2.456307 -0.063358 0.722339 H -1.683955 1.162530 -0.285124 H -2.070263 -0.432981 -0.960697 Methanol-30water-NPT-pos-1_00212 FINAL SINGLE POINT ENERGY -115.607954800384 Magnitude (Debye) : 1.66569 O -0.428658 -0.347359 0.294655 H -0.496782 -1.026016 1.001538 C -1.701372 0.073371 -0.105619 H -2.475452 -0.044804 0.716990 H -1.682059 1.151583 -0.297748 H -2.078995 -0.440620 -0.974604 Methanol-30water-NPT-pos-1_00213 FINAL SINGLE POINT ENERGY -115.607721993037 Magnitude (Debye) : 1.65094 O -0.437233 -0.348936 0.295237 H -0.495800 -1.007523 1.029080 C -1.705129 0.077570 -0.106845 H -2.487089 -0.026941 0.705432 H -1.678104 1.139856 -0.312138 H -2.087908 -0.451606 -0.993326 Methanol-30water-NPT-pos-1_00214 FINAL SINGLE POINT ENERGY -115.607545011845 Magnitude (Debye) : 1.64988 O -0.445543 -0.351009 0.296078 H -0.495206 -0.984808 1.051361 C -1.710326 0.081775 -0.107562 H -2.491414 -0.010309 0.688390 H -1.672017 1.131479 -0.329021 H -2.094762 -0.462729 -1.011018 Methanol-30water-NPT-pos-1_00215 FINAL SINGLE POINT ENERGY -115.607690187595 Magnitude (Debye) : 1.65934 O -0.453537 -0.353566 0.297181 H -0.495733 -0.958099 1.068156 C -1.716933 0.085547 -0.108328 H -2.490381 0.004550 0.668273 H -1.663778 1.129402 -0.348921 H -2.097831 -0.471259 -1.022923 Methanol-30water-NPT-pos-1_00216 FINAL SINGLE POINT ENERGY -115.608058763452 Magnitude (Debye) : 1.67345 O -0.461173 -0.356491 0.298422 H -0.498076 -0.928946 1.081060 C -1.724627 0.088727 -0.109692 H -2.487473 0.017228 0.648893 H -1.653520 1.134004 -0.371752 H -2.096291 -0.475528 -1.026304 Methanol-30water-NPT-pos-1_00217 FINAL SINGLE POINT ENERGY -115.608386329424 Magnitude (Debye) : 1.68705 O -0.468422 -0.359614 0.299581 H -0.502780 -0.899670 1.093141 C -1.732873 0.091468 -0.112130 H -2.486920 0.027601 0.634650 H -1.641679 1.142947 -0.396596 H -2.090324 -0.475140 -1.020693 Methanol-30water-NPT-pos-1_00218 FINAL SINGLE POINT ENERGY -115.608667619009 Magnitude (Debye) : 1.69732 O -0.475281 -0.362780 0.300424 H -0.510161 -0.872406 1.107796 C -1.741093 0.094125 -0.115911 H -2.492113 0.035934 0.628957 H -1.629052 1.152386 -0.421869 H -2.081136 -0.471067 -1.007908 Methanol-30water-NPT-pos-1_00219 FINAL SINGLE POINT ENERGY -115.608767382076 Magnitude (Debye) : 1.70344 O -0.481770 -0.365914 0.300818 H -0.520277 -0.848030 1.127004 C -1.748870 0.097126 -0.120925 H -2.503830 0.042893 0.632496 H -1.616708 1.158607 -0.445766 H -2.070891 -0.465653 -0.991907 Methanol-30water-NPT-pos-1_00220 FINAL SINGLE POINT ENERGY -115.608296627103 Magnitude (Debye) : 1.70605 O -0.487941 -0.369058 0.300805 H -0.532926 -0.825715 1.150046 C -1.756027 0.100850 -0.126659 H -2.519771 0.049383 0.642722 H -1.605771 1.159207 -0.466723 H -2.062413 -0.462293 -0.978126 Methanol-30water-NPT-pos-1_00221 FINAL SINGLE POINT ENERGY -115.607463511937 Magnitude (Debye) : 1.70755 O -0.493876 -0.372326 0.300580 H -0.547669 -0.803536 1.173827 C -1.762595 0.105525 -0.132402 H -2.535892 0.056294 0.655127 H -1.597202 1.153602 -0.483760 H -2.058462 -0.464384 -0.971764 Methanol-30water-NPT-pos-1_00222 FINAL SINGLE POINT ENERGY -115.607018155863 Magnitude (Debye) : 1.71207 O -0.499678 -0.375834 0.300380 H -0.563898 -0.779597 1.194497 C -1.768725 0.111091 -0.137598 H -2.548275 0.064290 0.665115 H -1.591616 1.143070 -0.496694 H -2.060721 -0.473603 -0.975232 Methanol-30water-NPT-pos-1_00223 FINAL SINGLE POINT ENERGY -115.607115906651 Magnitude (Debye) : 1.72387 O -0.505463 -0.379639 0.300378 H -0.580935 -0.752857 1.209121 C -1.774606 0.117135 -0.142065 H -2.554301 0.073731 0.669298 H -1.589177 1.130466 -0.506176 H -2.069155 -0.488685 -0.986644 Methanol-30water-NPT-pos-1_00224 FINAL SINGLE POINT ENERGY -115.607337451220 Magnitude (Debye) : 1.74506 O -0.511331 -0.383717 0.300612 H -0.598144 -0.723395 1.216687 C -1.780368 0.122991 -0.145959 H -2.553067 0.084687 0.666093 H -1.589584 1.119580 -0.513533 H -2.082299 -0.505971 -1.000953 Methanol-30water-NPT-pos-1_00225 FINAL SINGLE POINT ENERGY -115.607439451893 Magnitude (Debye) : 1.77409 O -0.517353 -0.387977 0.300966 H -0.615039 -0.692249 1.218494 C -1.786009 0.127971 -0.149623 H -2.545454 0.097005 0.655935 H -1.592216 1.114068 -0.520359 H -2.098111 -0.521129 -1.012549 Methanol-30water-NPT-pos-1_00226 FINAL SINGLE POINT ENERGY -115.607472934367 Magnitude (Debye) : 1.80656 O -0.523573 -0.392290 0.301198 H -0.631337 -0.661001 1.217883 C -1.791358 0.131596 -0.153471 H -2.534054 0.110402 0.641276 H -1.596424 1.116077 -0.527914 H -2.114677 -0.530619 -1.017221 Methanol-30water-NPT-pos-1_00227 FINAL SINGLE POINT ENERGY -115.607580684444 Magnitude (Debye) : 1.83725 O -0.530013 -0.396533 0.301018 H -0.646918 -0.631143 1.219064 C -1.796101 0.133733 -0.157947 H -2.522802 0.124574 0.626223 H -1.601809 1.125250 -0.536624 H -2.130619 -0.532434 -1.012974 Methanol-30water-NPT-pos-1_00228 FINAL SINGLE POINT ENERGY -115.607965095214 Magnitude (Debye) : 1.86166 O -0.536696 -0.400629 0.300221 H -0.661604 -0.603436 1.225084 C -1.799876 0.134588 -0.163422 H -2.515938 0.139327 0.615429 H -1.608264 1.138876 -0.546014 H -2.145304 -0.526384 -1.000208 Methanol-30water-NPT-pos-1_00229 FINAL SINGLE POINT ENERGY -115.608480557451 Magnitude (Debye) : 1.87626 O -0.543662 -0.404567 0.298793 H -0.674929 -0.577665 1.236037 C -1.802431 0.134606 -0.169999 H -2.516238 0.154624 0.612142 H -1.615793 1.153099 -0.555104 H -2.159003 -0.514207 -0.981677 Methanol-30water-NPT-pos-1_00230 FINAL SINGLE POINT ENERGY -115.608452224932 Magnitude (Debye) : 1.87875 O -0.550974 -0.408384 0.296910 H -0.686110 -0.552989 1.249047 C -1.803750 0.134359 -0.177350 H -2.523510 0.170460 0.616463 H -1.624285 1.164329 -0.562913 H -2.172961 -0.499453 -0.962184 Methanol-30water-NPT-pos-1_00231 FINAL SINGLE POINT ENERGY -115.607669599235 Magnitude (Debye) : 1.86915 O -0.558699 -0.412118 0.294832 H -0.694296 -0.528541 1.259994 C -1.804049 0.134420 -0.184766 H -2.534756 0.186651 0.625385 H -1.633387 1.170186 -0.568844 H -2.189150 -0.486760 -0.947559 Methanol-30water-NPT-pos-1_00232 FINAL SINGLE POINT ENERGY -115.607039930007 Magnitude (Debye) : 1.85110 O -0.566877 -0.415791 0.292775 H -0.698890 -0.503811 1.265494 C -1.803676 0.135206 -0.191469 H -2.545807 0.202721 0.634505 H -1.642471 1.169874 -0.572865 H -2.209319 -0.480111 -0.942478 Methanol-30water-NPT-pos-1_00233 FINAL SINGLE POINT ENERGY -115.607261120709 Magnitude (Debye) : 1.83116 O -0.575493 -0.419400 0.290826 H -0.699724 -0.478701 1.264113 C -1.803039 0.136802 -0.196963 H -2.552989 0.217975 0.639864 H -1.650664 1.164173 -0.575551 H -2.233561 -0.480719 -0.947957 Methanol-30water-NPT-pos-1_00234 FINAL SINGLE POINT ENERGY -115.607811941289 Magnitude (Debye) : 1.81623 O -0.584472 -0.422928 0.288918 H -0.697086 -0.453381 1.256799 C -1.802588 0.138925 -0.201179 H -2.554028 0.231668 0.638980 H -1.656944 1.155203 -0.578027 H -2.259644 -0.486434 -0.960792 Methanol-30water-NPT-pos-1_00235 FINAL SINGLE POINT ENERGY -115.607959280684 Magnitude (Debye) : 1.81038 O -0.593695 -0.426368 0.286855 H -0.691604 -0.428051 1.246668 C -1.802739 0.141082 -0.204364 H -2.548377 0.243197 0.631220 H -1.660278 1.145941 -0.581786 H -2.283906 -0.493296 -0.975588 Methanol-30water-NPT-pos-1_00236 FINAL SINGLE POINT ENERGY -115.607761609387 Magnitude (Debye) : 1.81291 O -0.603025 -0.429739 0.284381 H -0.683991 -0.402710 1.237962 C -1.803775 0.142796 -0.206904 H -2.537270 0.252269 0.617856 H -1.659803 1.139361 -0.588338 H -2.302762 -0.497560 -0.987299 Methanol-30water-NPT-pos-1_00237 FINAL SINGLE POINT ENERGY -115.607692371562 Magnitude (Debye) : 1.81888 O -0.612333 -0.433088 0.281307 H -0.674771 -0.377097 1.234093 C -1.805781 0.143778 -0.209247 H -2.523606 0.259036 0.601925 H -1.655033 1.137315 -0.598702 H -2.313741 -0.496851 -0.992666 Methanol-30water-NPT-pos-1_00238 FINAL SINGLE POINT ENERGY -115.607875755008 Magnitude (Debye) : 1.82114 O -0.621518 -0.436480 0.277631 H -0.664148 -0.350859 1.235663 C -1.808626 0.144007 -0.211848 H -2.511471 0.264136 0.587701 H -1.646009 1.139707 -0.612983 H -2.315928 -0.490535 -0.990660 Methanol-30water-NPT-pos-1_00239 FINAL SINGLE POINT ENERGY -115.608016861009 Magnitude (Debye) : 1.81351 O -0.630506 -0.439969 0.273563 H -0.652136 -0.323836 1.240045 C -1.812037 0.143730 -0.215073 H -2.504994 0.268556 0.579443 H -1.633353 1.144599 -0.630264 H -2.310093 -0.479766 -0.982527 Methanol-30water-NPT-pos-1_00240 FINAL SINGLE POINT ENERGY -115.607807094840 Magnitude (Debye) : 1.79343 O -0.639240 -0.443589 0.269434 H -0.638788 -0.296198 1.242906 C -1.815711 0.143398 -0.219019 H -2.506645 0.273264 0.579504 H -1.618174 1.149139 -0.648916 H -2.298666 -0.467404 -0.971671 Methanol-30water-NPT-pos-1_00241 FINAL SINGLE POINT ENERGY -115.607204182694 Magnitude (Debye) : 1.76305 O -0.647665 -0.447348 0.265558 H -0.624320 -0.268331 1.240264 C -1.819422 0.143573 -0.223403 H -2.516007 0.278807 0.586923 H -1.601848 1.150649 -0.667075 H -2.285371 -0.457594 -0.963105 Methanol-30water-NPT-pos-1_00242 FINAL SINGLE POINT ENERGY -115.606778130380 Magnitude (Debye) : 1.72869 O -0.655718 -0.451242 0.262142 H -0.609062 -0.240614 1.229870 C -1.823050 0.144784 -0.227671 H -2.530122 0.285158 0.597830 H -1.585759 1.147351 -0.683090 H -2.274160 -0.454569 -0.961948 Methanol-30water-NPT-pos-1_00243 FINAL SINGLE POINT ENERGY -115.607223747229 Magnitude (Debye) : 1.69906 O -0.663337 -0.455266 0.259243 H -0.593329 -0.213211 1.211759 C -1.826601 0.147316 -0.231336 H -2.545078 0.291883 0.607264 H -1.571094 1.138703 -0.695857 H -2.267530 -0.460609 -0.970891 Methanol-30water-NPT-pos-1_00244 FINAL SINGLE POINT ENERGY -115.608182585827 Magnitude (Debye) : 1.68259 O -0.670479 -0.459437 0.256773 H -0.577260 -0.185874 1.188208 C -1.830227 0.151056 -0.234257 H -2.557509 0.298435 0.610972 H -1.558711 1.125512 -0.705031 H -2.265376 -0.474488 -0.988356 Methanol-30water-NPT-pos-1_00245 FINAL SINGLE POINT ENERGY -115.608724374130 Magnitude (Debye) : 1.68409 O -0.677135 -0.463799 0.254541 H -0.560693 -0.157868 1.163067 C -1.834156 0.155529 -0.236651 H -2.565406 0.304380 0.606392 H -1.549052 1.109885 -0.711108 H -2.265563 -0.492053 -1.009329 Methanol-30water-NPT-pos-1_00246 FINAL SINGLE POINT ENERGY -115.608627955236 Magnitude (Debye) : 1.70225 O -0.683335 -0.468407 0.252356 H -0.543209 -0.128231 1.140280 C -1.838571 0.160085 -0.238909 H -2.568402 0.309542 0.593019 H -1.542114 1.094926 -0.715320 H -2.265527 -0.508319 -1.028004 Methanol-30water-NPT-pos-1_00247 FINAL SINGLE POINT ENERGY -115.608334734832 Magnitude (Debye) : 1.72996 O -0.689130 -0.473284 0.250140 H -0.524445 -0.096434 1.121945 C -1.843526 0.164089 -0.241448 H -2.567820 0.314075 0.572446 H -1.537537 1.084042 -0.719275 H -2.263441 -0.519248 -1.039921 Methanol-30water-NPT-pos-1_00248 FINAL SINGLE POINT ENERGY -115.608161349432 Magnitude (Debye) : 1.75739 O -0.694567 -0.478375 0.248003 H -0.504487 -0.063068 1.107190 C -1.848888 0.167071 -0.244672 H -2.566513 0.318462 0.548150 H -1.534870 1.079874 -0.724366 H -2.258631 -0.522552 -1.042874 Methanol-30water-NPT-pos-1_00249 FINAL SINGLE POINT ENERGY -115.608108451077 Magnitude (Debye) : 1.77629 O -0.699679 -0.483537 0.246189 H -0.484012 -0.029885 1.092881 C -1.854347 0.168831 -0.248935 H -2.568262 0.323425 0.524774 H -1.533907 1.083275 -0.731155 H -2.251588 -0.517947 -1.037111 Methanol-30water-NPT-pos-1_00250 FINAL SINGLE POINT ENERGY -115.608168315545 Magnitude (Debye) : 1.78295 O -0.704490 -0.488572 0.244956 H -0.464044 0.000858 1.075461 C -1.859477 0.169488 -0.254441 H -2.576420 0.329673 0.506624 H -1.534856 1.092965 -0.739108 H -2.243864 -0.507208 -1.025316 Methanol-30water-NPT-pos-1_00251 FINAL SINGLE POINT ENERGY -115.608225205821 Magnitude (Debye) : 1.77860 O -0.709027 -0.493277 0.244474 H -0.445530 0.027234 1.052495 C -1.863867 0.169463 -0.261071 H -2.592128 0.337482 0.495767 H -1.538189 1.106097 -0.746867 H -2.237885 -0.494057 -1.012354 Methanol-30water-NPT-pos-1_00252 FINAL SINGLE POINT ENERGY -115.608264235789 Magnitude (Debye) : 1.76799 O -0.713330 -0.497490 0.244771 H -0.428995 0.048278 1.023419 C -1.867251 0.169358 -0.268328 H -2.613413 0.346409 0.491112 H -1.544323 1.119327 -0.752848 H -2.236481 -0.483419 -1.004318 Methanol-30water-NPT-pos-1_00253 FINAL SINGLE POINT ENERGY -115.608670567960 Magnitude (Debye) : 1.75762 O -0.717472 -0.501127 0.245723 H -0.414295 0.064353 0.989684 C -1.869578 0.169729 -0.275559 H -2.636095 0.355364 0.489336 H -1.553350 1.129790 -0.755814 H -2.241836 -0.479519 -1.006287 Methanol-30water-NPT-pos-1_00254 FINAL SINGLE POINT ENERGY -115.609537218816 Magnitude (Debye) : 1.75417 O -0.721572 -0.504199 0.247085 H -0.400550 0.077181 0.954408 C -1.871026 0.170811 -0.282306 H -2.655640 0.362995 0.486691 H -1.564902 1.135737 -0.755247 H -2.254107 -0.483391 -1.019510 Methanol-30water-NPT-pos-1_00255 FINAL SINGLE POINT ENERGY -115.610182696825 Magnitude (Debye) : 1.76210 O -0.725780 -0.506792 0.248553 H -0.386352 0.089352 0.921433 C -1.871962 0.172410 -0.288491 H -2.668627 0.368070 0.480382 H -1.578134 1.136843 -0.751495 H -2.270952 -0.492115 -1.040599 Methanol-30water-NPT-pos-1_00256 FINAL SINGLE POINT ENERGY -115.610196434816 Magnitude (Debye) : 1.78126 O -0.730242 -0.508999 0.249872 H -0.370390 0.103136 0.893771 C -1.872827 0.174040 -0.294294 H -2.673427 0.369742 0.469170 H -1.591789 1.134261 -0.745726 H -2.288588 -0.500694 -1.063682 Methanol-30water-NPT-pos-1_00257 FINAL SINGLE POINT ENERGY -115.609839444120 Magnitude (Debye) : 1.80635 O -0.735032 -0.510842 0.250932 H -0.352328 0.119068 0.872211 C -1.873996 0.175149 -0.299967 H -2.670380 0.367677 0.453518 H -1.604343 1.130347 -0.739691 H -2.303300 -0.504518 -1.083232 Methanol-30water-NPT-pos-1_00258 FINAL SINGLE POINT ENERGY -115.609462266993 Magnitude (Debye) : 1.82883 O -0.740124 -0.512229 0.251787 H -0.333240 0.135464 0.855170 C -1.875669 0.175279 -0.305736 H -2.661720 0.362109 0.435509 H -1.614270 1.127941 -0.735284 H -2.312418 -0.500748 -1.095683 Methanol-30water-NPT-pos-1_00259 FINAL SINGLE POINT ENERGY -115.609252242201 Magnitude (Debye) : 1.84044 O -0.745412 -0.513012 0.252570 H -0.315150 0.149386 0.839925 C -1.877816 0.174188 -0.311783 H -2.651201 0.353808 0.418506 H -1.620392 1.129238 -0.733926 H -2.314697 -0.488742 -1.099955 Methanol-30water-NPT-pos-1_00260 FINAL SINGLE POINT ENERGY -115.609264646889 Magnitude (Debye) : 1.83640 O -0.750750 -0.513068 0.253400 H -0.300115 0.158164 0.824099 C -1.880158 0.171941 -0.318210 H -2.643161 0.343919 0.406342 H -1.622179 1.134738 -0.736016 H -2.310411 -0.470116 -1.097580 Methanol-30water-NPT-pos-1_00261 FINAL SINGLE POINT ENERGY -115.609269432777 Magnitude (Debye) : 1.81699 O -0.756006 -0.512358 0.254316 H -0.289422 0.160513 0.806579 C -1.882260 0.168946 -0.324924 H -2.640984 0.333610 0.401881 H -1.619861 1.142988 -0.740786 H -2.301359 -0.448636 -1.092662 Methanol-30water-NPT-pos-1_00262 FINAL SINGLE POINT ENERGY -115.609021555238 Magnitude (Debye) : 1.78711 O -0.761105 -0.510959 0.255258 H -0.283124 0.157031 0.787815 C -1.883697 0.165874 -0.331532 H -2.645596 0.323671 0.405531 H -1.614278 1.151307 -0.746659 H -2.290577 -0.429625 -1.091292 Methanol-30water-NPT-pos-1_00263 FINAL SINGLE POINT ENERGY -115.608852152253 Magnitude (Debye) : 1.75428 O -0.766047 -0.509064 0.256075 H -0.279918 0.150139 0.769675 C -1.884227 0.163440 -0.337425 H -2.655169 0.314339 0.414818 H -1.606582 1.156940 -0.751860 H -2.281272 -0.418245 -1.099554 Methanol-30water-NPT-pos-1_00264 FINAL SINGLE POINT ENERGY -115.609221783265 Magnitude (Debye) : 1.72645 O -0.770910 -0.506947 0.256571 H -0.277488 0.143399 0.754837 C -1.883890 0.162098 -0.342108 H -2.666323 0.305448 0.425457 H -1.597930 1.157981 -0.754964 H -2.274979 -0.416814 -1.120116 Methanol-30water-NPT-pos-1_00265 FINAL SINGLE POINT ENERGY -115.609734232443 Magnitude (Debye) : 1.70963 O -0.775783 -0.504877 0.256573 H -0.273526 0.140089 0.745676 C -1.883009 0.161857 -0.345492 H -2.675755 0.296721 0.432992 H -1.589272 1.153862 -0.755219 H -2.270519 -0.423327 -1.150091 Methanol-30water-NPT-pos-1_00266 FINAL SINGLE POINT ENERGY -115.609737878704 Magnitude (Debye) : 1.70574 O -0.780684 -0.503019 0.256029 H -0.267093 0.141482 0.742994 C -1.882041 0.162379 -0.347863 H -2.681300 0.287989 0.434017 H -1.581215 1.145483 -0.752644 H -2.264988 -0.432903 -1.182721 Methanol-30water-NPT-pos-1_00267 FINAL SINGLE POINT ENERGY -115.609186585311 Magnitude (Debye) : 1.71153 O -0.785503 -0.501386 0.255041 H -0.259324 0.146165 0.745522 C -1.881393 0.163198 -0.349647 H -2.682357 0.279300 0.426780 H -1.573981 1.135060 -0.747938 H -2.255603 -0.440468 -1.210944 Methanol-30water-NPT-pos-1_00268 FINAL SINGLE POINT ENERGY -115.608572973160 Magnitude (Debye) : 1.71986 O -0.790040 -0.499894 0.253821 H -0.252751 0.151040 0.750661 C -1.881307 0.163894 -0.351245 H -2.679940 0.270924 0.411369 H -1.567447 1.125647 -0.742232 H -2.240766 -0.442470 -1.229792 Methanol-30water-NPT-pos-1_00269 FINAL SINGLE POINT ENERGY -115.608404330620 Magnitude (Debye) : 1.72318 O -0.794072 -0.498450 0.252603 H -0.249938 0.153056 0.755779 C -1.881774 0.164187 -0.352980 H -2.676530 0.263310 0.389656 H -1.561321 1.120286 -0.736679 H -2.220269 -0.437434 -1.237230 Methanol-30water-NPT-pos-1_00270 FINAL SINGLE POINT ENERGY -115.608679614717 Magnitude (Debye) : 1.71691 O -0.797429 -0.497016 0.251562 H -0.252399 0.150466 0.759203 C -1.882513 0.164019 -0.355083 H -2.675686 0.257007 0.364930 H -1.555439 1.120985 -0.731988 H -2.195165 -0.426009 -1.234319 Methanol-30water-NPT-pos-1_00271 FINAL SINGLE POINT ENERGY -115.608897170694 Magnitude (Debye) : 1.70095 O -0.800036 -0.495641 0.250782 H -0.260093 0.143347 0.760723 C -1.883040 0.163605 -0.357633 H -2.681145 0.252522 0.340986 H -1.550035 1.127998 -0.728116 H -2.167582 -0.410870 -1.225195 Methanol-30water-NPT-pos-1_00272 FINAL SINGLE POINT ENERGY -115.608659374449 Magnitude (Debye) : 1.67903 O -0.801935 -0.494452 0.250243 H -0.271402 0.133561 0.761675 C -1.882837 0.163410 -0.360476 H -2.695320 0.250124 0.320663 H -1.545788 1.139859 -0.724313 H -2.140374 -0.396282 -1.216594 Methanol-30water-NPT-pos-1_00273 FINAL SINGLE POINT ENERGY -115.608366753333 Magnitude (Debye) : 1.65709 O -0.803271 -0.493629 0.249840 H -0.283595 0.124170 0.764573 C -1.881574 0.164004 -0.363232 H -2.717888 0.249643 0.304560 H -1.543595 1.154086 -0.719492 H -2.116350 -0.386806 -1.216011 Methanol-30water-NPT-pos-1_00274 FINAL SINGLE POINT ENERGY -115.608742249247 Magnitude (Debye) : 1.64156 O -0.804235 -0.493336 0.249448 H -0.293922 0.118185 0.772101 C -1.879261 0.165815 -0.365540 H -2.745659 0.250421 0.290991 H -1.544253 1.168088 -0.712685 H -2.097177 -0.384978 -1.228146 Methanol-30water-NPT-pos-1_00275 FINAL SINGLE POINT ENERGY -115.609404680469 Magnitude (Debye) : 1.63774 O -0.804972 -0.493626 0.249012 H -0.301036 0.116924 0.785650 C -1.876227 0.168919 -0.367375 H -2.773909 0.251479 0.277161 H -1.548187 1.179880 -0.703365 H -2.082729 -0.389514 -1.251922 Methanol-30water-NPT-pos-1_00276 FINAL SINGLE POINT ENERGY -115.609304461748 Magnitude (Debye) : 1.64741 O -0.805525 -0.494391 0.248606 H -0.305746 0.119121 0.804343 C -1.872956 0.173059 -0.369071 H -2.798062 0.251764 0.260532 H -1.555314 1.188503 -0.691574 H -2.071562 -0.396046 -1.281377 Methanol-30water-NPT-pos-1_00277 FINAL SINGLE POINT ENERGY -115.608347105825 Magnitude (Debye) : 1.66710 O -0.805857 -0.495404 0.248409 H -0.310371 0.121669 0.825452 C -1.869900 0.177815 -0.371087 H -2.814824 0.250365 0.239644 H -1.565004 1.194193 -0.677877 H -2.061898 -0.399546 -1.309294 Methanol-30water-NPT-pos-1_00278 FINAL SINGLE POINT ENERGY -115.607526498839 Magnitude (Debye) : 1.68962 O -0.805909 -0.496420 0.248614 H -0.317353 0.121277 0.845773 C -1.867341 0.182757 -0.373801 H -2.822682 0.246618 0.214407 H -1.576144 1.198274 -0.663193 H -2.052256 -0.396175 -1.330085 Methanol-30water-NPT-pos-1_00279 FINAL SINGLE POINT ENERGY -115.607698168214 Magnitude (Debye) : 1.70790 O -0.805656 -0.497253 0.249346 H -0.328212 0.115819 0.862939 C -1.865329 0.187520 -0.377440 H -2.822100 0.240145 0.186092 H -1.587327 1.202779 -0.648547 H -2.041653 -0.383979 -1.340918 Methanol-30water-NPT-pos-1_00280 FINAL SINGLE POINT ENERGY -115.608731388069 Magnitude (Debye) : 1.71804 O -0.805138 -0.497818 0.250615 H -0.343115 0.104952 0.876204 C -1.863670 0.191867 -0.382077 H -2.815505 0.230840 0.157143 H -1.597137 1.209759 -0.634778 H -2.029665 -0.362987 -1.341926 Methanol-30water-NPT-pos-1_00281 FINAL SINGLE POINT ENERGY -115.609639868774 Magnitude (Debye) : 1.71984 O -0.804461 -0.498148 0.252293 H -0.360900 0.090157 0.886742 C -1.861971 0.195751 -0.387636 H -2.806928 0.218828 0.130764 H -1.604483 1.220464 -0.622266 H -2.016415 -0.335118 -1.336204 Methanol-30water-NPT-pos-1_00282 FINAL SINGLE POINT ENERGY -115.609628527868 Magnitude (Debye) : 1.71552 O -0.803789 -0.498365 0.254139 H -0.379432 0.074300 0.897390 C -1.859741 0.199361 -0.393860 H -2.800907 0.204374 0.110146 H -1.608824 1.234756 -0.610816 H -2.002480 -0.303921 -1.329591 Methanol-30water-NPT-pos-1_00283 FINAL SINGLE POINT ENERGY -115.609132831488 Magnitude (Debye) : 1.70807 O -0.803300 -0.498627 0.255862 H -0.396437 0.060566 0.911637 C -1.856584 0.203068 -0.400293 H -2.800674 0.187805 0.097355 H -1.610212 1.251121 -0.599766 H -1.988654 -0.273786 -1.329589 Methanol-30water-NPT-pos-1_00284 FINAL SINGLE POINT ENERGY -115.609290199319 Magnitude (Debye) : 1.70062 O -0.803122 -0.499027 0.257242 H -0.410679 0.050875 0.931771 C -1.852374 0.207253 -0.406414 H -2.806527 0.169508 0.092381 H -1.609149 1.267276 -0.588269 H -1.975528 -0.248332 -1.342559 Methanol-30water-NPT-pos-1_00285 FINAL SINGLE POINT ENERGY -115.610002552795 Magnitude (Debye) : 1.69658 O -0.803283 -0.499523 0.258229 H -0.422726 0.044779 0.957258 C -1.847314 0.212086 -0.411905 H -2.815716 0.150018 0.093087 H -1.606349 1.280964 -0.575600 H -1.963053 -0.228598 -1.370002 Methanol-30water-NPT-pos-1_00286 FINAL SINGLE POINT ENERGY -115.609958315471 Magnitude (Debye) : 1.69859 O -0.803730 -0.499956 0.258941 H -0.434542 0.039878 0.984837 C -1.841806 0.217444 -0.416815 H -2.823942 0.130073 0.096103 H -1.602501 1.290607 -0.561348 H -1.950507 -0.212761 -1.407313 Methanol-30water-NPT-pos-1_00287 FINAL SINGLE POINT ENERGY -115.608776799923 Magnitude (Debye) : 1.70656 O -0.804370 -0.500142 0.259561 H -0.448316 0.033342 1.010224 C -1.836244 0.223010 -0.421431 H -2.827172 0.110577 0.097997 H -1.598099 1.295678 -0.545448 H -1.936914 -0.197702 -1.446486 Methanol-30water-NPT-pos-1_00288 FINAL SINGLE POINT ENERGY -115.607520673651 Magnitude (Debye) : 1.71752 O -0.805126 -0.499954 0.260227 H -0.465502 0.023262 1.030010 C -1.830884 0.228414 -0.426060 H -2.822847 0.092457 0.096097 H -1.593379 1.296807 -0.528105 H -1.921485 -0.180702 -1.479796 Methanol-30water-NPT-pos-1_00289 FINAL SINGLE POINT ENERGY -115.607295548339 Magnitude (Debye) : 1.72765 O -0.805946 -0.499368 0.260964 H -0.486444 0.009249 1.042843 C -1.825794 0.233320 -0.430907 H -2.810399 0.076499 0.088889 H -1.588329 1.295629 -0.509670 H -1.903807 -0.160209 -1.501891 Methanol-30water-NPT-pos-1_00290 FINAL SINGLE POINT ENERGY -115.608175848169 Magnitude (Debye) : 1.73437 O -0.806813 -0.498465 0.261664 H -0.510416 -0.007528 1.049869 C -1.820862 0.237486 -0.436060 H -2.791380 0.063187 0.076133 H -1.582768 1.294343 -0.490492 H -1.883842 -0.135930 -1.510424 Methanol-30water-NPT-pos-1_00291 FINAL SINGLE POINT ENERGY -115.609265986301 Magnitude (Debye) : 1.73694 O -0.807728 -0.497420 0.262097 H -0.535951 -0.024715 1.054517 C -1.815825 0.240819 -0.441493 H -2.769327 0.052590 0.058831 H -1.576511 1.295021 -0.470827 H -1.861830 -0.108697 -1.506184 Methanol-30water-NPT-pos-1_00292 FINAL SINGLE POINT ENERGY -115.609625913740 Magnitude (Debye) : 1.73554 O -0.808696 -0.496450 0.261988 H -0.561436 -0.039596 1.061355 C -1.810325 0.243432 -0.447046 H -2.749256 0.044349 0.038952 H -1.569551 1.298864 -0.450802 H -1.838175 -0.080294 -1.493168 Methanol-30water-NPT-pos-1_00293 FINAL SINGLE POINT ENERGY -115.609121310151 Magnitude (Debye) : 1.73039 O -0.809694 -0.495730 0.261157 H -0.585886 -0.050366 1.073896 C -1.804010 0.245643 -0.452377 H -2.736457 0.037842 0.018777 H -1.562188 1.305768 -0.430482 H -1.813289 -0.053194 -1.478344 Methanol-30water-NPT-pos-1_00294 FINAL SINGLE POINT ENERGY -115.608454786319 Magnitude (Debye) : 1.72208 O -0.810655 -0.495321 0.259648 H -0.609420 -0.057192 1.092406 C -1.796682 0.247874 -0.456976 H -2.734557 0.032564 -0.000159 H -1.555006 1.314441 -0.409985 H -1.787431 -0.029961 -1.470235 Methanol-30water-NPT-pos-1_00295 FINAL SINGLE POINT ENERGY -115.608400770288 Magnitude (Debye) : 1.71235 O -0.811490 -0.495161 0.257734 H -0.632947 -0.062088 1.113632 C -1.788416 0.250481 -0.460349 H -2.743774 0.028506 -0.017927 H -1.548704 1.322965 -0.389585 H -1.760646 -0.012242 -1.475485 Methanol-30water-NPT-pos-1_00296 FINAL SINGLE POINT ENERGY -115.608774281655 Magnitude (Debye) : 1.70393 O -0.812129 -0.495138 0.255791 H -0.657386 -0.067700 1.132739 C -1.779529 0.253605 -0.462340 H -2.760778 0.026194 -0.036133 H -1.543877 1.329493 -0.369733 H -1.732933 0.000129 -1.494921 Methanol-30water-NPT-pos-1_00297 FINAL SINGLE POINT ENERGY -115.608743454972 Magnitude (Debye) : 1.69922 O -0.812546 -0.495154 0.254135 H -0.683124 -0.076106 1.145671 C -1.770428 0.257168 -0.463256 H -2.780257 0.026347 -0.056939 H -1.540845 1.332806 -0.350991 H -1.704525 0.008974 -1.523004 Methanol-30water-NPT-pos-1_00298 FINAL SINGLE POINT ENERGY -115.608180171870 Magnitude (Debye) : 1.69890 O -0.812752 -0.495171 0.252938 H -0.709943 -0.088211 1.150633 C -1.761465 0.260967 -0.463673 H -2.796873 0.029468 -0.082050 H -1.539575 1.332651 -0.333896 H -1.675945 0.016699 -1.551327 Methanol-30water-NPT-pos-1_00299 FINAL SINGLE POINT ENERGY -115.607714398447 Magnitude (Debye) : 1.70184 O -0.812779 -0.495221 0.252195 H -0.737212 -0.103662 1.148636 C -1.752863 0.264777 -0.464187 H -2.806600 0.035604 -0.112181 H -1.539685 1.329822 -0.318824 H -1.647828 0.025355 -1.572394 Methanol-30water-NPT-pos-1_00300 FINAL SINGLE POINT ENERGY -115.607884642860 Magnitude (Debye) : 1.70645 O -0.812661 -0.495406 0.251744 H -0.764178 -0.121075 1.143311 C -1.744722 0.268406 -0.465283 H -2.807357 0.044299 -0.146989 H -1.540520 1.325973 -0.305911 H -1.620718 0.036268 -1.581471 Methanol-30water-NPT-pos-1_00301 FINAL SINGLE POINT ENERGY -115.608746476401 Magnitude (Debye) : 1.71180 O -0.812421 -0.495866 0.251338 H -0.790267 -0.138580 1.139854 C -1.737028 0.271737 -0.467294 H -2.799254 0.054632 -0.185228 H -1.541300 1.323163 -0.295044 H -1.594919 0.050010 -1.577043 Methanol-30water-NPT-pos-1_00302 FINAL SINGLE POINT ENERGY -115.609893848690 Magnitude (Debye) : 1.71724 O -0.812073 -0.496731 0.250777 H -0.815254 -0.154719 1.142835 C -1.729663 0.274779 -0.470369 H -2.784633 0.065307 -0.224991 H -1.541301 1.323181 -0.285947 H -1.570376 0.066465 -1.560831 Methanol-30water-NPT-pos-1_00303 FINAL SINGLE POINT ENERGY -115.610407176029 Magnitude (Debye) : 1.72147 O -0.811630 -0.498058 0.250064 H -0.839197 -0.169314 1.153656 C -1.722420 0.277691 -0.474434 H -2.767745 0.074799 -0.264029 H -1.540026 1.326887 -0.278301 H -1.546525 0.084907 -1.537752 Methanol-30water-NPT-pos-1_00304 FINAL SINGLE POINT ENERGY -115.609644296494 Magnitude (Debye) : 1.72264 O -0.811126 -0.499810 0.249444 H -0.862122 -0.183557 1.169665 C -1.715049 0.280765 -0.479160 H -2.753734 0.081620 -0.300194 H -1.537284 1.333877 -0.271850 H -1.522197 0.104138 -1.515470 Methanol-30water-NPT-pos-1_00305 FINAL SINGLE POINT ENERGY -115.608391807132 Magnitude (Debye) : 1.71968 O -0.810623 -0.501898 0.249288 H -0.883807 -0.199201 1.185818 C -1.707355 0.284333 -0.484045 H -2.746749 0.084686 -0.331945 H -1.533184 1.342679 -0.266423 H -1.495782 0.122840 -1.502626 Methanol-30water-NPT-pos-1_00306 FINAL SINGLE POINT ENERGY -115.608201612450 Magnitude (Debye) : 1.71343 O -0.810199 -0.504227 0.249917 H -0.903857 -0.217619 1.197309 C -1.699292 0.288637 -0.488671 H -2.747935 0.083666 -0.358706 H -1.528034 1.351325 -0.261917 H -1.465960 0.140156 -1.505174 Methanol-30water-NPT-pos-1_00307 FINAL SINGLE POINT ENERGY -115.609132684978 Magnitude (Debye) : 1.70647 O -0.809926 -0.506729 0.251476 H -0.921963 -0.239333 1.201404 C -1.690938 0.293723 -0.493004 H -2.754788 0.079078 -0.380826 H -1.522209 1.358028 -0.258235 H -1.432697 0.156107 -1.522815 Methanol-30water-NPT-pos-1_00308 FINAL SINGLE POINT ENERGY -115.609826477395 Magnitude (Debye) : 1.70171 O -0.809842 -0.509372 0.253896 H -0.938159 -0.263940 1.198230 C -1.682399 0.299449 -0.497420 H -2.762437 0.072053 -0.399192 H -1.516031 1.361686 -0.255230 H -1.397548 0.171365 -1.549232 Methanol-30water-NPT-pos-1_00309 FINAL SINGLE POINT ENERGY -115.609490173854 Magnitude (Debye) : 1.70098 O -0.809941 -0.512159 0.256904 H -0.952995 -0.290271 1.190784 C -1.673739 0.305554 -0.502444 H -2.765741 0.063951 -0.414814 H -1.509701 1.362160 -0.252646 H -1.362918 0.186654 -1.575871 Methanol-30water-NPT-pos-1_00310 FINAL SINGLE POINT ENERGY -115.608667287406 Magnitude (Debye) : 1.70486 O -0.810171 -0.515124 0.260091 H -0.967526 -0.316756 1.184106 C -1.664969 0.311740 -0.508509 H -2.760909 0.056037 -0.428589 H -1.503294 1.360286 -0.250091 H -1.331103 0.202365 -1.595472 Methanol-30water-NPT-pos-1_00311 FINAL SINGLE POINT ENERGY -115.608441232291 Magnitude (Debye) : 1.71306 O -0.810462 -0.518303 0.263054 H -0.983028 -0.341962 1.183241 C -1.656054 0.317722 -0.515843 H -2.746314 0.049267 -0.441237 H -1.496800 1.357623 -0.247061 H -1.303725 0.218491 -1.603624 Methanol-30water-NPT-pos-1_00312 FINAL SINGLE POINT ENERGY -115.609228576386 Magnitude (Debye) : 1.72425 O -0.810768 -0.521710 0.265580 H -1.000430 -0.365123 1.190372 C -1.646908 0.323285 -0.524444 H -2.722755 0.044149 -0.453304 H -1.490192 1.355924 -0.243033 H -1.281478 0.234708 -1.599080 Methanol-30water-NPT-pos-1_00313 FINAL SINGLE POINT ENERGY -115.610125011959 Magnitude (Debye) : 1.73615 O -0.811095 -0.525319 0.267741 H -1.019815 -0.386244 1.203235 C -1.637376 0.328325 -0.534069 H -2.693371 0.040671 -0.465174 H -1.483500 1.356481 -0.237608 H -1.263976 0.250460 -1.583736 Methanol-30water-NPT-pos-1_00314 FINAL SINGLE POINT ENERGY -115.609883591783 Magnitude (Debye) : 1.74638 O -0.811494 -0.529089 0.269811 H -1.040433 -0.405665 1.216468 C -1.627251 0.332880 -0.544212 H -2.663143 0.038311 -0.477086 H -1.476845 1.359596 -0.230665 H -1.249614 0.265050 -1.562567 Methanol-30water-NPT-pos-1_00315 FINAL SINGLE POINT ENERGY -115.608412717677 Magnitude (Debye) : 1.75340 O -0.812024 -0.532983 0.272077 H -1.061199 -0.423604 1.224509 C -1.616337 0.337101 -0.554134 H -2.637712 0.036258 -0.489187 H -1.470430 1.364472 -0.222441 H -1.235593 0.277751 -1.543152 Methanol-30water-NPT-pos-1_00316 FINAL SINGLE POINT ENERGY -115.607266358620 Magnitude (Debye) : 1.75687 O -0.812712 -0.536974 0.274699 H -1.081266 -0.439980 1.223856 C -1.604548 0.341165 -0.563000 H -2.621411 0.033896 -0.501665 H -1.464453 1.369566 -0.213499 H -1.218553 0.287973 -1.533774 Methanol-30water-NPT-pos-1_00317 FINAL SINGLE POINT ENERGY -115.607752858082 Magnitude (Debye) : 1.75780 O -0.813538 -0.541040 0.277643 H -1.100422 -0.454456 1.214094 C -1.591949 0.345160 -0.570200 H -2.615312 0.031349 -0.514898 H -1.459009 1.373200 -0.204595 H -1.196119 0.295472 -1.539618 Methanol-30water-NPT-pos-1_00318 FINAL SINGLE POINT ENERGY -115.608986770564 Magnitude (Debye) : 1.75848 O -0.814427 -0.545162 0.280677 H -1.119322 -0.466561 1.198007 C -1.578689 0.349021 -0.575642 H -2.616772 0.029626 -0.529456 H -1.454012 1.374140 -0.196505 H -1.168444 0.300449 -1.559390 Methanol-30water-NPT-pos-1_00319 FINAL SINGLE POINT ENERGY -115.609201179136 Magnitude (Debye) : 1.76189 O -0.815260 -0.549327 0.283424 H -1.139443 -0.475809 1.180814 C -1.564926 0.352560 -0.579741 H -2.620862 0.030204 -0.545905 H -1.449189 1.371981 -0.189829 H -1.138099 0.303438 -1.586106 Methanol-30water-NPT-pos-1_00320 FINAL SINGLE POINT ENERGY -115.608256780600 Magnitude (Debye) : 1.77040 O -0.815919 -0.553528 0.285507 H -1.162553 -0.481862 1.168110 C -1.550809 0.355536 -0.583117 H -2.622463 0.034417 -0.564588 H -1.444132 1.367274 -0.184864 H -1.108472 0.305076 -1.611130 Methanol-30water-NPT-pos-1_00321 FINAL SINGLE POINT ENERGY -115.607375837478 Magnitude (Debye) : 1.78476 O -0.816355 -0.557761 0.286737 H -1.189602 -0.484700 1.162837 C -1.536481 0.357725 -0.586340 H -2.617773 0.043021 -0.585539 H -1.438353 1.361378 -0.181560 H -1.082335 0.305940 -1.627522 Methanol-30water-NPT-pos-1_00322 FINAL SINGLE POINT ENERGY -115.607318579637 Magnitude (Debye) : 1.80355 O -0.816650 -0.562015 0.287226 H -1.219722 -0.484719 1.163428 C -1.522054 0.358965 -0.589805 H -2.605002 0.056036 -0.608529 H -1.431343 1.356046 -0.179619 H -1.061220 0.306462 -1.631349 Methanol-30water-NPT-pos-1_00323 FINAL SINGLE POINT ENERGY -115.607940940820 Magnitude (Debye) : 1.82346 O -0.816998 -0.566266 0.287310 H -1.250365 -0.482674 1.165032 C -1.507577 0.359203 -0.593682 H -2.584538 0.072754 -0.633155 H -1.422617 1.352829 -0.178685 H -1.045249 0.306908 -1.621902 Methanol-30water-NPT-pos-1_00324 FINAL SINGLE POINT ENERGY -115.608672703752 Magnitude (Debye) : 1.84042 O -0.817621 -0.570488 0.287350 H -1.278440 -0.479498 1.162486 C -1.493022 0.358519 -0.597883 H -2.558826 0.091868 -0.658935 H -1.411752 1.352507 -0.178552 H -1.033054 0.307366 -1.601661 Methanol-30water-NPT-pos-1_00325 FINAL SINGLE POINT ENERGY -115.608875138805 Magnitude (Debye) : 1.85086 O -0.818686 -0.574651 0.287596 H -1.301497 -0.476114 1.152611 C -1.478306 0.357127 -0.602050 H -2.531920 0.111694 -0.685375 H -1.398434 1.354825 -0.179271 H -1.021740 0.307741 -1.576217 Methanol-30water-NPT-pos-1_00326 FINAL SINGLE POINT ENERGY -115.608513404704 Magnitude (Debye) : 1.85247 O -0.820254 -0.578741 0.288124 H -1.318510 -0.473252 1.135179 C -1.463359 0.355332 -0.605611 H -2.508448 0.130528 -0.712024 H -1.382494 1.358665 -0.181099 H -1.007169 0.307787 -1.553530 Methanol-30water-NPT-pos-1_00327 FINAL SINGLE POINT ENERGY -115.608462576677 Magnitude (Debye) : 1.84478 O -0.822268 -0.582761 0.288822 H -1.330248 -0.471302 1.113019 C -1.448176 0.353441 -0.607996 H -2.491950 0.147081 -0.738463 H -1.363932 1.362542 -0.184342 H -0.985149 0.307210 -1.541463 Methanol-30water-NPT-pos-1_00328 FINAL SINGLE POINT ENERGY -115.609251571729 Magnitude (Debye) : 1.82996 O -0.824567 -0.586742 0.289434 H -1.339176 -0.470253 1.091373 C -1.432802 0.351683 -0.609000 H -2.483228 0.160788 -0.764215 H -1.342917 1.365139 -0.189192 H -0.953587 0.305853 -1.543679 Methanol-30water-NPT-pos-1_00329 FINAL SINGLE POINT ENERGY -115.610012654353 Magnitude (Debye) : 1.81260 O -0.826946 -0.590734 0.289658 H -1.348554 -0.469824 1.076162 C -1.417269 0.350176 -0.609002 H -2.479940 0.171782 -0.788646 H -1.319767 1.365705 -0.195624 H -0.913977 0.303786 -1.557218 Methanol-30water-NPT-pos-1_00330 FINAL SINGLE POINT ENERGY -115.609845277888 Magnitude (Debye) : 1.79777 O -0.829274 -0.594791 0.289325 H -1.360629 -0.469840 1.071157 C -1.401587 0.348938 -0.608780 H -2.477780 0.180603 -0.810986 H -1.294896 1.364224 -0.203356 H -0.870566 0.301211 -1.574662 Methanol-30water-NPT-pos-1_00331 FINAL SINGLE POINT ENERGY -115.608797973242 Magnitude (Debye) : 1.78795 O -0.831593 -0.598945 0.288525 H -1.375002 -0.470596 1.075776 C -1.385774 0.347933 -0.609148 H -2.472289 0.187871 -0.830492 H -1.268777 1.361357 -0.211871 H -0.828210 0.298298 -1.588293 Methanol-30water-NPT-pos-1_00332 FINAL SINGLE POINT ENERGY -115.607654368827 Magnitude (Debye) : 1.78140 O -0.834099 -0.603196 0.287573 H -1.388816 -0.472809 1.085656 C -1.369848 0.347103 -0.610708 H -2.460208 0.194108 -0.846648 H -1.241886 1.358190 -0.220509 H -0.790804 0.295094 -1.592683 Methanol-30water-NPT-pos-1_00333 FINAL SINGLE POINT ENERGY -115.607389974633 Magnitude (Debye) : 1.77376 O -0.837010 -0.607538 0.286839 H -1.398533 -0.477209 1.095323 C -1.353808 0.346398 -0.613760 H -2.440145 0.199681 -0.859313 H -1.214687 1.355842 -0.228592 H -0.760631 0.291511 -1.585427 Methanol-30water-NPT-pos-1_00334 FINAL SINGLE POINT ENERGY -115.608374486725 Magnitude (Debye) : 1.76146 O -0.840458 -0.611978 0.286600 H -1.401633 -0.484156 1.100605 C -1.337615 0.345804 -0.618289 H -2.412766 0.204798 -0.868786 H -1.187653 1.355052 -0.235550 H -0.738142 0.287320 -1.567130 Methanol-30water-NPT-pos-1_00335 FINAL SINGLE POINT ENERGY -115.609859167640 Magnitude (Debye) : 1.74393 O -0.844429 -0.616542 0.286968 H -1.397494 -0.493468 1.099848 C -1.321205 0.345371 -0.623965 H -2.380735 0.209531 -0.875817 H -1.161283 1.355917 -0.241024 H -0.721810 0.282152 -1.541322 Methanol-30water-NPT-pos-1_00336 FINAL SINGLE POINT ENERGY -115.610470998384 Magnitude (Debye) : 1.72336 O -0.848763 -0.621286 0.287869 H -1.387618 -0.504402 1.094293 C -1.304539 0.345207 -0.630172 H -2.348307 0.213852 -0.881539 H -1.136114 1.357888 -0.244897 H -0.708094 0.275502 -1.514252 Methanol-30water-NPT-pos-1_00337 FINAL SINGLE POINT ENERGY -115.609852576691 Magnitude (Debye) : 1.70288 O -0.853185 -0.626286 0.289060 H -1.375381 -0.515755 1.087829 C -1.287652 0.345449 -0.636112 H -2.320317 0.217725 -0.887264 H -1.112671 1.360002 -0.247277 H -0.692034 0.266768 -1.493817 Methanol-30water-NPT-pos-1_00338 FINAL SINGLE POINT ENERGY -115.609448567741 Magnitude (Debye) : 1.68522 O -0.857378 -0.631624 0.290201 H -1.365046 -0.526125 1.085726 C -1.270655 0.346209 -0.641078 H -2.300484 0.221254 -0.894140 H -1.091377 1.361250 -0.248436 H -0.669223 0.255450 -1.486677 Methanol-30water-NPT-pos-1_00339 FINAL SINGLE POINT ENERGY -115.610281814115 Magnitude (Debye) : 1.67255 O -0.861110 -0.637356 0.291019 H -1.359870 -0.534327 1.091916 C -1.253653 0.347498 -0.644799 H -2.289717 0.224804 -0.902795 H -1.072454 1.360920 -0.248735 H -0.638658 0.241534 -1.494450 Methanol-30water-NPT-pos-1_00340 FINAL SINGLE POINT ENERGY -115.611086270013 Magnitude (Debye) : 1.66646 O -0.864345 -0.643490 0.291479 H -1.360311 -0.539745 1.106151 C -1.236697 0.349178 -0.647540 H -2.285656 0.228985 -0.913189 H -1.055859 1.358820 -0.248513 H -0.603784 0.225795 -1.512621 Methanol-30water-NPT-pos-1_00341 FINAL SINGLE POINT ENERGY -115.610363496209 Magnitude (Debye) : 1.66679 O -0.867232 -0.649979 0.291794 H -1.364014 -0.542343 1.123847 C -1.219845 0.350991 -0.649859 H -2.283856 0.234484 -0.924763 H -1.041293 1.355335 -0.247990 H -0.570426 0.209625 -1.533501 Methanol-30water-NPT-pos-1_00342 FINAL SINGLE POINT ENERGY -115.608657405110 Magnitude (Debye) : 1.67130 O -0.869987 -0.656741 0.292264 H -1.367546 -0.542411 1.138817 C -1.203208 0.352621 -0.652280 H -2.279624 0.241855 -0.936736 H -1.028262 1.351291 -0.247200 H -0.543964 0.194552 -1.549915 Methanol-30water-NPT-pos-1_00343 FINAL SINGLE POINT ENERGY -115.607660173537 Magnitude (Debye) : 1.67747 O -0.872772 -0.663680 0.293106 H -1.368140 -0.540297 1.146189 C -1.186938 0.353774 -0.655125 H -2.269422 0.251375 -0.948379 H -1.016167 1.347646 -0.246025 H -0.527756 0.181818 -1.557132 Methanol-30water-NPT-pos-1_00344 FINAL SINGLE POINT ENERGY -115.608274400453 Magnitude (Debye) : 1.68485 O -0.875640 -0.670704 0.294366 H -1.364621 -0.536225 1.143956 C -1.171196 0.354241 -0.658460 H -2.251582 0.263003 -0.959179 H -1.004405 1.345112 -0.244302 H -0.522624 0.172131 -1.553427 Methanol-30water-NPT-pos-1_00345 FINAL SINGLE POINT ENERGY -115.609661864273 Magnitude (Debye) : 1.69548 O -0.878533 -0.677746 0.295903 H -1.357698 -0.530134 1.133446 C -1.156144 0.353935 -0.662081 H -2.226550 0.276407 -0.968938 H -0.992452 1.343848 -0.241952 H -0.526748 0.165522 -1.540257 Methanol-30water-NPT-pos-1_00346 FINAL SINGLE POINT ENERGY -115.609995414810 Magnitude (Debye) : 1.71173 O -0.881296 -0.684777 0.297410 H -1.349828 -0.521565 1.119076 C -1.141954 0.352916 -0.665511 H -2.196845 0.291037 -0.977814 H -0.979911 1.343381 -0.239048 H -0.535720 0.161244 -1.522333 Methanol-30water-NPT-pos-1_00347 FINAL SINGLE POINT ENERGY -115.608697859653 Magnitude (Debye) : 1.73362 O -0.883733 -0.691799 0.298492 H -1.344450 -0.509713 1.107028 C -1.128812 0.351363 -0.668042 H -2.166687 0.306237 -0.986300 H -0.966512 1.342791 -0.235787 H -0.543137 0.157829 -1.507064 Methanol-30water-NPT-pos-1_00348 FINAL SINGLE POINT ENERGY -115.607573846536 Magnitude (Debye) : 1.75815 O -0.885717 -0.698820 0.298846 H -1.344320 -0.493905 1.102324 C -1.116857 0.349495 -0.668953 H -2.141017 0.321377 -0.995082 H -0.952095 1.341084 -0.232386 H -0.542578 0.153585 -1.502121 Methanol-30water-NPT-pos-1_00349 FINAL SINGLE POINT ENERGY -115.608105342298 Magnitude (Debye) : 1.78174 O -0.887296 -0.705795 0.298447 H -1.349657 -0.474431 1.105621 C -1.106061 0.347440 -0.667902 H -2.123823 0.335952 -1.004712 H -0.936561 1.337557 -0.228976 H -0.530920 0.147654 -1.510968 Methanol-30water-NPT-pos-1_00350 FINAL SINGLE POINT ENERGY -115.608973637139 Magnitude (Debye) : 1.80220 O -0.888703 -0.712599 0.297562 H -1.357891 -0.452989 1.112885 C -1.096204 0.345158 -0.665185 H -2.116379 0.349593 -1.015152 H -0.919860 1.331995 -0.225518 H -0.510308 0.140724 -1.530101 Methanol-30water-NPT-pos-1_00351 FINAL SINGLE POINT ENERGY -115.608615737784 Magnitude (Debye) : 1.81789 O -0.890228 -0.719053 0.296567 H -1.365262 -0.432184 1.118292 C -1.087043 0.342487 -0.661548 H -2.116672 0.361989 -1.025506 H -0.902004 1.324660 -0.221788 H -0.486384 0.134488 -1.551464 Methanol-30water-NPT-pos-1_00352 FINAL SINGLE POINT ENERGY -115.607494643764 Magnitude (Debye) : 1.82694 O -0.892099 -0.724982 0.295762 H -1.368622 -0.414586 1.117295 C -1.078472 0.339257 -0.657803 H -2.120494 0.372823 -1.034212 H -0.883111 1.316120 -0.217419 H -0.465026 0.130561 -1.566993 Methanol-30water-NPT-pos-1_00353 FINAL SINGLE POINT ENERGY -115.607054716858 Magnitude (Debye) : 1.82816 O -0.894421 -0.730278 0.295284 H -1.366432 -0.401952 1.108163 C -1.070517 0.335370 -0.654563 H -2.123275 0.381780 -1.039566 H -0.863444 1.306975 -0.212019 H -0.450339 0.129847 -1.571310 Methanol-30water-NPT-pos-1_00354 FINAL SINGLE POINT ENERGY -115.607838054027 Magnitude (Debye) : 1.82272 O -0.897162 -0.734933 0.295085 H -1.359099 -0.394755 1.092392 C -1.063283 0.330835 -0.652148 H -2.121520 0.388625 -1.040239 H -0.843427 1.297626 -0.205290 H -0.444019 0.132398 -1.562487 Methanol-30water-NPT-pos-1_00355 FINAL SINGLE POINT ENERGY -115.608960357173 Magnitude (Debye) : 1.81447 O -0.900170 -0.739055 0.294952 H -1.348935 -0.391984 1.074518 C -1.056907 0.325770 -0.650554 H -2.113542 0.393274 -1.035592 H -0.823663 1.288145 -0.197106 H -0.445264 0.137453 -1.542126 Methanol-30water-NPT-pos-1_00356 FINAL SINGLE POINT ENERGY -115.609125195240 Magnitude (Debye) : 1.80812 O -0.903214 -0.742855 0.294561 H -1.339523 -0.391415 1.061055 C -1.051550 0.320386 -0.649436 H -2.099717 0.395855 -1.025827 H -0.804909 1.278318 -0.187524 H -0.450814 0.143520 -1.515308 Methanol-30water-NPT-pos-1_00357 FINAL SINGLE POINT ENERGY -115.608222394866 Magnitude (Debye) : 1.80611 O -0.906089 -0.746570 0.293640 H -1.334163 -0.390732 1.057862 C -1.047393 0.314954 -0.648158 H -2.082471 0.396739 -1.012004 H -0.787988 1.267839 -0.176723 H -0.455373 0.148582 -1.490000 Methanol-30water-NPT-pos-1_00358 FINAL SINGLE POINT ENERGY -115.607448922317 Magnitude (Debye) : 1.80729 O -0.908738 -0.750361 0.292179 H -1.333854 -0.389215 1.066660 C -1.044548 0.309737 -0.645981 H -2.065919 0.396522 -0.995927 H -0.773627 1.256551 -0.164951 H -0.453270 0.150672 -1.474694 Methanol-30water-NPT-pos-1_00359 FINAL SINGLE POINT ENERGY -115.607565166616 Magnitude (Debye) : 1.80834 O -0.911283 -0.754258 0.290491 H -1.336646 -0.388419 1.083794 C -1.042883 0.304905 -0.642448 H -2.054855 0.395924 -0.979797 H -0.762272 1.244603 -0.152496 H -0.441673 0.148772 -1.473935 Methanol-30water-NPT-pos-1_00360 FINAL SINGLE POINT ENERGY -115.607912661784 Magnitude (Debye) : 1.80564 O -0.913923 -0.758218 0.289053 H -1.339088 -0.391016 1.102710 C -1.041960 0.300496 -0.637671 H -2.052985 0.395580 -0.965598 H -0.754007 1.232480 -0.139673 H -0.422927 0.143355 -1.485261 Methanol-30water-NPT-pos-1_00361 FINAL SINGLE POINT ENERGY -115.607839663633 Magnitude (Debye) : 1.79610 O -0.916807 -0.762213 0.288281 H -1.338140 -0.399178 1.117391 C -1.041278 0.296461 -0.632206 H -2.061084 0.395822 -0.954419 H -0.748607 1.220910 -0.126805 H -0.403127 0.135919 -1.501282 Methanol-30water-NPT-pos-1_00362 FINAL SINGLE POINT ENERGY -115.607643629947 Magnitude (Debye) : 1.77766 O -0.919971 -0.766282 0.288412 H -1.332243 -0.413686 1.124401 C -1.040575 0.292750 -0.626714 H -2.076445 0.396590 -0.946173 H -0.745698 1.210696 -0.114220 H -0.388671 0.128093 -1.514213 Methanol-30water-NPT-pos-1_00363 FINAL SINGLE POINT ENERGY -115.607810383345 Magnitude (Debye) : 1.75074 O -0.923338 -0.770539 0.289454 H -1.321642 -0.433728 1.123656 C -1.039910 0.289349 -0.621707 H -2.094134 0.397532 -0.939934 H -0.744907 1.202523 -0.102255 H -0.383961 0.121088 -1.518694 Methanol-30water-NPT-pos-1_00364 FINAL SINGLE POINT ENERGY -115.608257707293 Magnitude (Debye) : 1.71980 O -0.926731 -0.775168 0.291190 H -1.308312 -0.457040 1.118538 C -1.039547 0.286288 -0.617440 H -2.109010 0.398208 -0.934547 H -0.745953 1.196775 -0.091296 H -0.390699 0.115522 -1.512573 Methanol-30water-NPT-pos-1_00365 FINAL SINGLE POINT ENERGY -115.608555949310 Magnitude (Debye) : 1.69274 O -0.929916 -0.780384 0.293213 H -1.295443 -0.480418 1.115167 C -1.039840 0.283627 -0.613872 H -2.117254 0.398263 -0.929097 H -0.748659 1.193439 -0.081788 H -0.407879 0.111413 -1.496940 Methanol-30water-NPT-pos-1_00366 FINAL SINGLE POINT ENERGY -115.608543783325 Magnitude (Debye) : 1.67729 O -0.932683 -0.786375 0.295095 H -1.286172 -0.500826 1.119918 C -1.041176 0.281455 -0.610655 H -2.117158 0.397525 -0.923117 H -0.752884 1.192159 -0.074209 H -0.431940 0.108174 -1.476044 Methanol-30water-NPT-pos-1_00367 FINAL SINGLE POINT ENERGY -115.608219616385 Magnitude (Debye) : 1.67682 O -0.934958 -0.793209 0.296638 H -1.281778 -0.516822 1.135358 C -1.043928 0.279877 -0.607182 H -2.109399 0.396053 -0.916648 H -0.758431 1.192389 -0.068973 H -0.457236 0.104673 -1.456817 Methanol-30water-NPT-pos-1_00368 FINAL SINGLE POINT ENERGY -115.607728861277 Magnitude (Debye) : 1.68920 O -0.936851 -0.800808 0.298016 H -1.280877 -0.529104 1.158042 C -1.048347 0.278974 -0.602758 H -2.096989 0.394123 -0.910205 H -0.764950 1.193596 -0.066316 H -0.477586 0.099574 -1.446873 Methanol-30water-NPT-pos-1_00369 FINAL SINGLE POINT ENERGY -115.607611934531 Magnitude (Debye) : 1.70892 O -0.938561 -0.808999 0.299632 H -1.280560 -0.539566 1.180816 C -1.054352 0.278731 -0.596938 H -2.084771 0.392158 -0.904694 H -0.771893 1.195406 -0.066205 H -0.489133 0.092142 -1.450525 Methanol-30water-NPT-pos-1_00370 FINAL SINGLE POINT ENERGY -115.607954666709 Magnitude (Debye) : 1.72982 O -0.940261 -0.817584 0.301851 H -1.278134 -0.550002 1.196918 C -1.061436 0.278972 -0.589799 H -2.078182 0.390569 -0.901168 H -0.778553 1.197670 -0.068306 H -0.492484 0.082973 -1.465638 Methanol-30water-NPT-pos-1_00371 FINAL SINGLE POINT ENERGY -115.608456433278 Magnitude (Debye) : 1.74670 O -0.942036 -0.826384 0.304842 H -1.272133 -0.561403 1.202579 C -1.068902 0.279397 -0.581868 H -2.081237 0.389536 -0.900326 H -0.784201 1.200421 -0.072021 H -0.491707 0.073766 -1.485052 Methanol-30water-NPT-pos-1_00372 FINAL SINGLE POINT ENERGY -115.608965617835 Magnitude (Debye) : 1.75617 O -0.943878 -0.835260 0.308524 H -1.262612 -0.573742 1.197982 C -1.076243 0.279688 -0.573824 H -2.094607 0.388846 -0.901917 H -0.788289 1.203731 -0.076597 H -0.491549 0.066423 -1.500787 Methanol-30water-NPT-pos-1_00373 FINAL SINGLE POINT ENERGY -115.609166103194 Magnitude (Debye) : 1.75811 O -0.945702 -0.844128 0.312575 H -1.251077 -0.585961 1.187321 C -1.083317 0.279587 -0.566267 H -2.115295 0.387929 -0.904562 H -0.790607 1.207515 -0.081286 H -0.495531 0.062340 -1.506999 Methanol-30water-NPT-pos-1_00374 FINAL SINGLE POINT ENERGY -115.608980316215 Magnitude (Debye) : 1.75629 O -0.947370 -0.852954 0.316490 H -1.240050 -0.596198 1.177859 C -1.090280 0.278934 -0.559597 H -2.138224 0.386090 -0.906204 H -0.791329 1.211377 -0.085470 H -0.505326 0.062152 -1.500946 Methanol-30water-NPT-pos-1_00375 FINAL SINGLE POINT ENERGY -115.609013903223 Magnitude (Debye) : 1.75645 O -0.948761 -0.861723 0.319766 H -1.231992 -0.602555 1.177014 C -1.097420 0.277658 -0.553943 H -2.158383 0.382764 -0.904830 H -0.790961 1.214596 -0.088710 H -0.520688 0.065690 -1.483088 Methanol-30water-NPT-pos-1_00376 FINAL SINGLE POINT ENERGY -115.609400129173 Magnitude (Debye) : 1.76309 O -0.949868 -0.870365 0.322186 H -1.227787 -0.604397 1.187835 C -1.105062 0.275777 -0.549139 H -2.172294 0.377667 -0.899002 H -0.790218 1.216279 -0.090696 H -0.539470 0.071994 -1.457050 Methanol-30water-NPT-pos-1_00377 FINAL SINGLE POINT ENERGY -115.609117434383 Magnitude (Debye) : 1.77746 O -0.950829 -0.878720 0.323962 H -1.226098 -0.603063 1.206725 C -1.113510 0.273369 -0.544728 H -2.178639 0.370827 -0.888099 H -0.789862 1.215608 -0.091141 H -0.557784 0.079411 -1.429329 Methanol-30water-NPT-pos-1_00378 FINAL SINGLE POINT ENERGY -115.608054203129 Magnitude (Debye) : 1.79764 O -0.951847 -0.886575 0.325555 H -1.224385 -0.601130 1.226190 C -1.122975 0.270529 -0.540078 H -2.178369 0.362543 -0.872373 H -0.790545 1.212065 -0.089699 H -0.570850 0.085972 -1.407886 Methanol-30water-NPT-pos-1_00379 FINAL SINGLE POINT ENERGY -115.607568921324 Magnitude (Debye) : 1.81969 O -0.953083 -0.893744 0.327402 H -1.220366 -0.601062 1.239296 C -1.133410 0.267301 -0.534647 H -2.174542 0.353316 -0.852924 H -0.792673 1.205572 -0.085951 H -0.575040 0.090165 -1.398865 Methanol-30water-NPT-pos-1_00380 FINAL SINGLE POINT ENERGY -115.608252392906 Magnitude (Debye) : 1.83897 O -0.954603 -0.900113 0.329741 H -1.212833 -0.604356 1.242318 C -1.144365 0.263612 -0.528290 H -2.171785 0.343730 -0.831552 H -0.796340 1.196512 -0.079469 H -0.570255 0.091706 -1.402975 Methanol-30water-NPT-pos-1_00381 FINAL SINGLE POINT ENERGY -115.609099881366 Magnitude (Debye) : 1.85119 O -0.956383 -0.905668 0.332559 H -1.201852 -0.611205 1.235618 C -1.155070 0.259292 -0.521304 H -2.175062 0.334317 -0.810359 H -0.801378 1.185626 -0.069905 H -0.560237 0.091511 -1.415239 Methanol-30water-NPT-pos-1_00382 FINAL SINGLE POINT ENERGY -115.609225518797 Magnitude (Debye) : 1.85333 O -0.958322 -0.910496 0.335595 H -1.188648 -0.620451 1.223645 C -1.164771 0.254167 -0.514197 H -2.187638 0.325399 -0.791064 H -0.807515 1.173816 -0.057085 H -0.550425 0.090924 -1.428376 Methanol-30water-NPT-pos-1_00383 FINAL SINGLE POINT ENERGY -115.608763657121 Magnitude (Debye) : 1.84496 O -0.960276 -0.914770 0.338395 H -1.175192 -0.629874 1.213920 C -1.173066 0.248133 -0.507456 H -2.209232 0.317004 -0.774413 H -0.814565 1.161898 -0.041092 H -0.545643 0.091038 -1.436150 Methanol-30water-NPT-pos-1_00384 FINAL SINGLE POINT ENERGY -115.608613631958 Magnitude (Debye) : 1.82846 O -0.962117 -0.918683 0.340501 H -1.163318 -0.637158 1.214007 C -1.179995 0.241195 -0.501412 H -2.235947 0.308908 -0.760157 H -0.822551 1.150383 -0.022344 H -0.548959 0.092435 -1.434866 Methanol-30water-NPT-pos-1_00385 FINAL SINGLE POINT ENERGY -115.609196541570 Magnitude (Debye) : 1.80780 O -0.963806 -0.922362 0.341742 H -1.153611 -0.641401 1.226828 C -1.185914 0.233459 -0.496173 H -2.262162 0.300797 -0.747561 H -0.831722 1.139376 -0.001621 H -0.561361 0.095178 -1.423668 Methanol-30water-NPT-pos-1_00386 FINAL SINGLE POINT ENERGY -115.609570957723 Magnitude (Debye) : 1.78671 O -0.965412 -0.925828 0.342379 H -1.145103 -0.643800 1.248385 C -1.191329 0.225124 -0.491590 H -2.282753 0.292402 -0.735929 H -0.842461 1.128632 0.020008 H -0.581702 0.098875 -1.404546 Methanol-30water-NPT-pos-1_00387 FINAL SINGLE POINT ENERGY -115.608872965936 Magnitude (Debye) : 1.76760 O -0.967042 -0.929052 0.342929 H -1.136157 -0.646698 1.270682 C -1.196769 0.216444 -0.487255 H -2.294466 0.283582 -0.724859 H -0.855133 1.117742 0.041326 H -0.606740 0.102777 -1.382228 Methanol-30water-NPT-pos-1_00388 FINAL SINGLE POINT ENERGY -115.607652032546 Magnitude (Debye) : 1.75137 O -0.968758 -0.932033 0.343875 H -1.125489 -0.652168 1.286361 C -1.202711 0.207698 -0.482567 H -2.296448 0.274333 -0.714292 H -0.869913 1.106381 0.061165 H -0.631610 0.105953 -1.363526 Methanol-30water-NPT-pos-1_00389 FINAL SINGLE POINT ENERGY -115.607342019096 Magnitude (Debye) : 1.73769 O -0.970554 -0.934839 0.345502 H -1.112609 -0.661251 1.291430 C -1.209458 0.199136 -0.476923 H -2.290324 0.264776 -0.704516 H -0.886661 1.094540 0.078573 H -0.651292 0.107626 -1.355210 Methanol-30water-NPT-pos-1_00390 FINAL SINGLE POINT ENERGY -115.608365939126 Magnitude (Debye) : 1.72565 O -0.972365 -0.937616 0.347838 H -1.097790 -0.673744 1.286125 C -1.216968 0.190926 -0.470023 H -2.279998 0.255101 -0.696177 H -0.904878 1.082662 0.092944 H -0.662982 0.107554 -1.360421 Methanol-30water-NPT-pos-1_00391 FINAL SINGLE POINT ENERGY -115.609258940198 Magnitude (Debye) : 1.71440 O -0.974090 -0.940572 0.350653 H -1.081863 -0.688262 1.274856 C -1.224801 0.183143 -0.462068 H -2.270945 0.245498 -0.690224 H -0.923756 1.071638 0.104063 H -0.667521 0.106120 -1.376386 Methanol-30water-NPT-pos-1_00392 FINAL SINGLE POINT ENERGY -115.608858990809 Magnitude (Debye) : 1.70357 O -0.975625 -0.943948 0.353517 H -1.065894 -0.702593 1.265186 C -1.232318 0.175793 -0.453630 H -2.268618 0.236062 -0.687660 H -0.942343 1.062647 0.112086 H -0.668328 0.104019 -1.396078 Methanol-30water-NPT-pos-1_00393 FINAL SINGLE POINT ENERGY -115.608032112326 Magnitude (Debye) : 1.69337 O -0.976896 -0.947953 0.355977 H -1.050721 -0.714576 1.264827 C -1.239042 0.168863 -0.445373 H -2.276151 0.226685 -0.689044 H -0.959770 1.056852 0.117392 H -0.669196 0.101876 -1.411915 Methanol-30water-NPT-pos-1_00394 FINAL SINGLE POINT ENERGY -115.607860092672 Magnitude (Debye) : 1.68424 O -0.977891 -0.952687 0.357851 H -1.036564 -0.723322 1.276970 C -1.244886 0.162365 -0.437855 H -2.292764 0.217036 -0.694026 H -0.975476 1.055014 0.120375 H -0.672876 0.100072 -1.418306 Methanol-30water-NPT-pos-1_00395 FINAL SINGLE POINT ENERGY -115.607910301129 Magnitude (Debye) : 1.67599 O -0.978653 -0.958114 0.359377 H -1.023107 -0.729721 1.297920 C -1.250137 0.156347 -0.431444 H -2.314291 0.206669 -0.701327 H -0.989341 1.057162 0.121258 H -0.680633 0.098731 -1.412545 Methanol-30water-NPT-pos-1_00396 FINAL SINGLE POINT ENERGY -115.607585466934 Magnitude (Debye) : 1.66788 O -0.979240 -0.964100 0.361039 H -1.009955 -0.735649 1.319911 C -1.255266 0.150893 -0.426268 H -2.335305 0.195210 -0.709170 H -1.001654 1.062475 0.120044 H -0.692193 0.097769 -1.394919 Methanol-30water-NPT-pos-1_00397 FINAL SINGLE POINT ENERGY -115.607056769645 Magnitude (Debye) : 1.66004 O -0.979687 -0.970483 0.363280 H -0.996935 -0.742843 1.335693 C -1.260758 0.146090 -0.422191 H -2.351128 0.182475 -0.715807 H -1.012977 1.069476 0.116639 H -0.705763 0.096939 -1.368646 Methanol-30water-NPT-pos-1_00398 FINAL SINGLE POINT ENERGY -115.606838677113 Magnitude (Debye) : 1.65406 O -0.980005 -0.977116 0.366344 H -0.984102 -0.752275 1.341213 C -1.267029 0.142006 -0.418826 H -2.358918 0.168496 -0.719904 H -1.023946 1.076448 0.111074 H -0.718142 0.095888 -1.339581 Methanol-30water-NPT-pos-1_00399 FINAL SINGLE POINT ENERGY -115.607297250233 Magnitude (Debye) : 1.65246 O -0.980192 -0.983888 0.370226 H -0.971602 -0.763985 1.336326 C -1.274366 0.138658 -0.415632 H -2.358041 0.153480 -0.720766 H -1.035109 1.081896 0.103691 H -0.725301 0.094233 -1.315058 Methanol-30water-NPT-pos-1_00400 FINAL SINGLE POINT ENERGY -115.608462700060 Magnitude (Debye) : 1.65742 O -0.980256 -0.990731 0.374680 H -0.959526 -0.777123 1.324649 C -1.282823 0.135983 -0.412132 H -2.350120 0.137727 -0.718484 H -1.046808 1.084911 0.095211 H -0.723908 0.091700 -1.301186 Methanol-30water-NPT-pos-1_00401 FINAL SINGLE POINT ENERGY -115.609537113454 Magnitude (Debye) : 1.66972 O -0.980224 -0.997618 0.379259 H -0.947767 -0.790149 1.312787 C -1.292087 0.133826 -0.408165 H -2.338867 0.121536 -0.714013 H -1.059116 1.085353 0.086673 H -0.713345 0.088277 -1.299602 Methanol-30water-NPT-pos-1_00402 FINAL SINGLE POINT ENERGY -115.609576626422 Magnitude (Debye) : 1.68773 O -0.980152 -1.004532 0.383458 H -0.935985 -0.801354 1.308121 C -1.301467 0.131948 -0.403953 H -2.329458 0.105122 -0.709054 H -1.071857 1.083813 0.079289 H -0.696431 0.084270 -1.306679 Methanol-30water-NPT-pos-1_00403 FINAL SINGLE POINT ENERGY -115.608744918097 Magnitude (Debye) : 1.70767 O -0.980109 -1.011420 0.386949 H -0.923771 -0.809702 1.314972 C -1.310128 0.130064 -0.399901 H -2.327077 0.088574 -0.705589 H -1.084718 1.081366 0.074257 H -0.678005 0.080183 -1.316090 Methanol-30water-NPT-pos-1_00404 FINAL SINGLE POINT ENERGY -115.607637825657 Magnitude (Debye) : 1.72483 O -0.980158 -1.018162 0.389778 H -0.910973 -0.815454 1.331691 C -1.317431 0.127890 -0.396399 H -2.334677 0.071949 -0.705061 H -1.097432 1.079146 0.072550 H -0.662878 0.076549 -1.321948 Methanol-30water-NPT-pos-1_00405 FINAL SINGLE POINT ENERGY -115.606498176057 Magnitude (Debye) : 1.73509 O -0.980337 -1.024590 0.392284 H -0.897883 -0.819869 1.351890 C -1.323154 0.125186 -0.393725 H -2.351294 0.055443 -0.707675 H -1.109944 1.077841 0.074724 H -0.654577 0.073801 -1.320437 Methanol-30water-NPT-pos-1_00406 FINAL SINGLE POINT ENERGY -115.605622734465 Magnitude (Debye) : 1.73649 O -0.980653 -1.030532 0.394853 H -0.885116 -0.824362 1.368365 C -1.327473 0.121785 -0.392010 H -2.372485 0.039503 -0.712389 H -1.122474 1.077343 0.080797 H -0.654860 0.072222 -1.310194 Methanol-30water-NPT-pos-1_00407 FINAL SINGLE POINT ENERGY -115.605409195990 Magnitude (Debye) : 1.73008 O -0.981089 -1.035851 0.397742 H -0.873333 -0.829877 1.376085 C -1.330794 0.117609 -0.391192 H -2.392508 0.024733 -0.717532 H -1.135450 1.076715 0.090279 H -0.663568 0.071929 -1.292280 Methanol-30water-NPT-pos-1_00408 FINAL SINGLE POINT ENERGY -115.605855400094 Magnitude (Debye) : 1.71913 O -0.981629 -1.040474 0.401002 H -0.862985 -0.836644 1.373332 C -1.333603 0.112667 -0.390984 H -2.406469 0.011697 -0.721497 H -1.149351 1.074506 0.102331 H -0.678545 0.072883 -1.270117 Methanol-30water-NPT-pos-1_00409 FINAL SINGLE POINT ENERGY -115.606480561528 Magnitude (Debye) : 1.70757 O -0.982270 -1.044397 0.404481 H -0.854116 -0.844140 1.361840 C -1.336392 0.107032 -0.390886 H -2.411494 0.000756 -0.723173 H -1.164542 1.069265 0.115998 H -0.695779 0.074931 -1.249202 Methanol-30water-NPT-pos-1_00410 FINAL SINGLE POINT ENERGY -115.606991392723 Magnitude (Debye) : 1.69850 O -0.983045 -1.047695 0.407840 H -0.846251 -0.851171 1.346454 C -1.339581 0.100801 -0.390283 H -2.407132 -0.008030 -0.722136 H -1.181145 1.060025 0.130412 H -0.710241 0.077914 -1.235951 Methanol-30water-NPT-pos-1_00411 FINAL SINGLE POINT ENERGY -115.607690111152 Magnitude (Debye) : 1.69349 O -0.984017 -1.050500 0.410629 H -0.838461 -0.856132 1.333927 C -1.343371 0.094060 -0.388668 H -2.395352 -0.014934 -0.718736 H -1.198959 1.046627 0.144939 H -0.717845 0.081798 -1.235106 Methanol-30water-NPT-pos-1_00412 FINAL SINGLE POINT ENERGY -115.608591531550 Magnitude (Debye) : 1.69258 O -0.985252 -1.052966 0.412461 H -0.829737 -0.857596 1.330149 C -1.347574 0.086868 -0.385880 H -2.380279 -0.020561 -0.714103 H -1.217459 1.029822 0.159243 H -0.717642 0.086714 -1.246867 Methanol-30water-NPT-pos-1_00413 FINAL SINGLE POINT ENERGY -115.608808460111 Magnitude (Debye) : 1.69490 O -0.986781 -1.055214 0.413233 H -0.819649 -0.855055 1.336655 C -1.351644 0.079272 -0.382156 H -2.367423 -0.025758 -0.709959 H -1.235875 1.011163 0.173295 H -0.712154 0.092793 -1.266537 Methanol-30water-NPT-pos-1_00414 FINAL SINGLE POINT ENERGY -115.607736659029 Magnitude (Debye) : 1.69872 O -0.988562 -1.057310 0.413194 H -0.808747 -0.849208 1.349556 C -1.354939 0.071319 -0.377948 H -2.362020 -0.031403 -0.708099 H -1.253369 0.992652 0.187284 H -0.705536 0.099995 -1.287118 Methanol-30water-NPT-pos-1_00415 FINAL SINGLE POINT ENERGY -115.606086506676 Magnitude (Debye) : 1.70121 O -0.990498 -1.059278 0.412780 H -0.798274 -0.841508 1.362169 C -1.357045 0.063076 -0.373731 H -2.366755 -0.038122 -0.709561 H -1.269226 0.976203 0.201408 H -0.701543 0.108058 -1.302224 Methanol-30water-NPT-pos-1_00416 FINAL SINGLE POINT ENERGY -115.605006703992 Magnitude (Debye) : 1.69936 O -0.992468 -1.061131 0.412393 H -0.789537 -0.833455 1.368513 C -1.357958 0.054648 -0.369909 H -2.380341 -0.046094 -0.714044 H -1.283011 0.963057 0.215602 H -0.702534 0.116567 -1.307572 Methanol-30water-NPT-pos-1_00417 FINAL SINGLE POINT ENERGY -115.605061079988 Magnitude (Debye) : 1.69177 O -0.994367 -1.062902 0.412281 H -0.783405 -0.826129 1.365294 C -1.358031 0.046191 -0.366751 H -2.398295 -0.055105 -0.720061 H -1.294619 0.953427 0.229345 H -0.709233 0.125048 -1.301402 Methanol-30water-NPT-pos-1_00418 FINAL SINGLE POINT ENERGY -115.605955080287 Magnitude (Debye) : 1.67972 O -0.996127 -1.064664 0.412503 H -0.780050 -0.819972 1.352482 C -1.357813 0.037925 -0.364337 H -2.415153 -0.064757 -0.725667 H -1.304225 0.946551 0.241710 H -0.720735 0.133085 -1.284527 Methanol-30water-NPT-pos-1_00419 FINAL SINGLE POINT ENERGY -115.606807316084 Magnitude (Debye) : 1.66695 O -0.997733 -1.066538 0.412940 H -0.778865 -0.814695 1.333224 C -1.357907 0.030098 -0.362530 H -2.426412 -0.074646 -0.729175 H -1.312180 0.941130 0.251636 H -0.734551 0.140453 -1.260304 Methanol-30water-NPT-pos-1_00420 FINAL SINGLE POINT ENERGY -115.606909891874 Magnitude (Debye) : 1.65845 O -0.999225 -1.068696 0.413332 H -0.778529 -0.809286 1.313231 C -1.358890 0.022942 -0.360995 H -2.429487 -0.084456 -0.729564 H -1.318914 0.935880 0.258283 H -0.746804 0.147241 -1.234328 Methanol-30water-NPT-pos-1_00421 FINAL SINGLE POINT ENERGY -115.606682596290 Magnitude (Debye) : 1.65872 O -1.000672 -1.071337 0.413379 H -0.777379 -0.802380 1.299051 C -1.361230 0.016631 -0.359303 H -2.423966 -0.093999 -0.726647 H -1.324858 0.929988 0.261306 H -0.753014 0.153854 -1.213219 Methanol-30water-NPT-pos-1_00422 FINAL SINGLE POINT ENERGY -115.607120059957 Magnitude (Debye) : 1.66985 O -1.002123 -1.074619 0.412925 H -0.774194 -0.793123 1.294961 C -1.365135 0.011278 -0.357135 H -2.411586 -0.103237 -0.721133 H -1.330381 0.923345 0.260973 H -0.749821 0.160707 -1.202052 Methanol-30water-NPT-pos-1_00423 FINAL SINGLE POINT ENERGY -115.607832034397 Magnitude (Debye) : 1.69058 O -1.003552 -1.078590 0.412113 H -0.768968 -0.782078 1.300322 C -1.370398 0.006960 -0.354487 H -2.396041 -0.112304 -0.714610 H -1.335747 0.916563 0.258117 H -0.736934 0.167705 -1.201655 Methanol-30water-NPT-pos-1_00424 FINAL SINGLE POINT ENERGY -115.607477095517 Magnitude (Debye) : 1.71649 O -1.004861 -1.083170 0.411333 H -0.762877 -0.771218 1.310167 C -1.376391 0.003738 -0.351677 H -2.382396 -0.121502 -0.709347 H -1.341096 0.910762 0.253942 H -0.717490 0.174042 -1.208358 Methanol-30water-NPT-pos-1_00425 FINAL SINGLE POINT ENERGY -115.606092865966 Magnitude (Debye) : 1.74141 O -1.005928 -1.088190 0.411015 H -0.757520 -0.763000 1.318371 C -1.382300 0.001625 -0.349146 H -2.375692 -0.131195 -0.707731 H -1.346486 0.907186 0.249746 H -0.696411 0.178552 -1.216461 Methanol-30water-NPT-pos-1_00426 FINAL SINGLE POINT ENERGY -115.605179246924 Magnitude (Debye) : 1.75976 O -1.006658 -1.093455 0.411454 H -0.754146 -0.759371 1.320446 C -1.387454 0.000568 -0.347284 H -2.378806 -0.141556 -0.711358 H -1.351979 0.906726 0.246597 H -0.678431 0.180224 -1.220867 Methanol-30water-NPT-pos-1_00427 FINAL SINGLE POINT ENERGY -115.605650930199 Magnitude (Debye) : 1.76886 O -1.007021 -1.098789 0.412735 H -0.753258 -0.761220 1.314780 C -1.391564 0.000438 -0.346370 H -2.390815 -0.152296 -0.720258 H -1.357724 0.909515 0.245053 H -0.666970 0.178483 -1.218378 Methanol-30water-NPT-pos-1_00428 FINAL SINGLE POINT ENERGY -115.607042293241 Magnitude (Debye) : 1.77017 O -1.007067 -1.104070 0.414720 H -0.754493 -0.768163 1.302888 C -1.394736 0.001065 -0.346554 H -2.407415 -0.162634 -0.732918 H -1.363982 0.914780 0.245063 H -0.663749 0.173267 -1.207967 Methanol-30water-NPT-pos-1_00429 FINAL SINGLE POINT ENERGY -115.608261694834 Magnitude (Debye) : 1.76849 O -1.006924 -1.109253 0.417079 H -0.756676 -0.778577 1.289145 C -1.397332 0.002262 -0.347817 H -2.423038 -0.171561 -0.747018 H -1.371080 0.921041 0.246080 H -0.668676 0.165027 -1.190725 Methanol-30water-NPT-pos-1_00430 FINAL SINGLE POINT ENERGY -115.608684435125 Magnitude (Debye) : 1.76935 O -1.006769 -1.114351 0.419365 H -0.758141 -0.790031 1.279658 C -1.399813 0.003841 -0.349948 H -2.432947 -0.178183 -0.760282 H -1.379311 0.926546 0.247326 H -0.679761 0.154710 -1.169773 Methanol-30water-NPT-pos-1_00431 FINAL SINGLE POINT ENERGY -115.608551726609 Magnitude (Debye) : 1.77581 O -1.006771 -1.119390 0.421182 H -0.757480 -0.800296 1.279658 C -1.402645 0.005612 -0.352540 H -2.434384 -0.181956 -0.771014 H -1.388851 0.929763 0.248089 H -0.693195 0.143676 -1.150008 Methanol-30water-NPT-pos-1_00432 FINAL SINGLE POINT ENERGY -115.608396619833 Magnitude (Debye) : 1.78713 O -1.007020 -1.124331 0.422396 H -0.754502 -0.808578 1.290275 C -1.406215 0.007378 -0.355074 H -2.426947 -0.182811 -0.778369 H -1.399699 0.929769 0.247937 H -0.704064 0.133473 -1.137146 Methanol-30water-NPT-pos-1_00433 FINAL SINGLE POINT ENERGY -115.608376749339 Magnitude (Debye) : 1.79996 O -1.007499 -1.129044 0.423183 H -0.750517 -0.815815 1.307595 C -1.410668 0.008956 -0.357088 H -2.412601 -0.181214 -0.782485 H -1.411627 0.926457 0.246839 H -0.708209 0.125412 -1.135585 Methanol-30water-NPT-pos-1_00434 FINAL SINGLE POINT ENERGY -115.608183210074 Magnitude (Debye) : 1.81052 O -1.008122 -1.133348 0.423876 H -0.747599 -0.823732 1.325127 C -1.415723 0.010198 -0.358372 H -2.395424 -0.178162 -0.784519 H -1.424173 0.920562 0.245176 H -0.704495 0.120163 -1.145933 Methanol-30water-NPT-pos-1_00435 FINAL SINGLE POINT ENERGY -115.607501969106 Magnitude (Debye) : 1.81612 O -1.008792 -1.137081 0.424758 H -0.747588 -0.833678 1.337081 C -1.420679 0.010991 -0.359024 H -2.380872 -0.175060 -0.786443 H -1.436692 0.913496 0.243674 H -0.695450 0.117720 -1.164483 Methanol-30water-NPT-pos-1_00436 FINAL SINGLE POINT ENERGY -115.606753101348 Magnitude (Debye) : 1.81542 O -1.009454 -1.140140 0.425943 H -0.751493 -0.846024 1.340337 C -1.424696 0.011232 -0.359327 H -2.374135 -0.173351 -0.790360 H -1.448481 0.906964 0.243199 H -0.685575 0.117686 -1.185244 Methanol-30water-NPT-pos-1_00437 FINAL SINGLE POINT ENERGY -115.606645913466 Magnitude (Debye) : 1.80845 O -1.010118 -1.142497 0.427341 H -0.759292 -0.860036 1.335091 C -1.427175 0.010818 -0.359609 H -2.377829 -0.173987 -0.797389 H -1.458931 0.902421 0.244446 H -0.679171 0.119561 -1.202485 Methanol-30water-NPT-pos-1_00438 FINAL SINGLE POINT ENERGY -115.607079072392 Magnitude (Debye) : 1.79685 O -1.010859 -1.144205 0.428662 H -0.769986 -0.874004 1.324827 C -1.427988 0.009661 -0.360172 H -2.390547 -0.177056 -0.806857 H -1.467628 0.900511 0.247592 H -0.679107 0.122877 -1.212188 Methanol-30water-NPT-pos-1_00439 FINAL SINGLE POINT ENERGY -115.607462177990 Magnitude (Debye) : 1.78374 O -1.011798 -1.145376 0.429471 H -0.781907 -0.885619 1.315481 C -1.427440 0.007717 -0.361228 H -2.407684 -0.181884 -0.816564 H -1.474366 0.900794 0.252132 H -0.686443 0.127251 -1.212528 Methanol-30water-NPT-pos-1_00440 FINAL SINGLE POINT ENERGY -115.607732113166 Magnitude (Debye) : 1.77267 O -1.013045 -1.146144 0.429345 H -0.793444 -0.892754 1.313097 C -1.426086 0.005021 -0.362813 H -2.423735 -0.187479 -0.823849 H -1.479115 0.901927 0.257018 H -0.700348 0.132434 -1.203981 Methanol-30water-NPT-pos-1_00441 FINAL SINGLE POINT ENERGY -115.607967990350 Magnitude (Debye) : 1.76607 O -1.014638 -1.146603 0.428098 H -0.803992 -0.894475 1.320233 C -1.424561 0.001665 -0.364746 H -2.434266 -0.192941 -0.826569 H -1.481979 0.902206 0.261035 H -0.718108 0.138384 -1.189336 Methanol-30water-NPT-pos-1_00442 FINAL SINGLE POINT ENERGY -115.607786742373 Magnitude (Debye) : 1.76443 O -1.016512 -1.146771 0.425914 H -0.814319 -0.891512 1.334000 C -1.423483 -0.002240 -0.366641 H -2.436860 -0.197677 -0.823607 H -1.483164 0.900184 0.263227 H -0.735360 0.145320 -1.173434 Methanol-30water-NPT-pos-1_00443 FINAL SINGLE POINT ENERGY -115.607307561970 Magnitude (Debye) : 1.76664 O -1.018527 -1.146616 0.423214 H -0.825942 -0.885668 1.347957 C -1.423333 -0.006596 -0.368008 H -2.431352 -0.201486 -0.815024 H -1.482945 0.895128 0.263190 H -0.747045 0.153649 -1.162017 Methanol-30water-NPT-pos-1_00444 FINAL SINGLE POINT ENERGY -115.607404705008 Magnitude (Debye) : 1.77094 O -1.020530 -1.146100 0.420432 H -0.840177 -0.878824 1.355780 C -1.424285 -0.011315 -0.368453 H -2.419783 -0.204574 -0.802069 H -1.481604 0.887240 0.261196 H -0.749401 0.163600 -1.159360 Methanol-30water-NPT-pos-1_00445 FINAL SINGLE POINT ENERGY -115.608197973394 Magnitude (Debye) : 1.77566 O -1.022395 -1.145230 0.417846 H -0.857603 -0.872272 1.353821 C -1.426071 -0.016280 -0.367890 H -2.406159 -0.207526 -0.787070 H -1.479391 0.877643 0.258132 H -0.742046 0.174696 -1.165851 Methanol-30water-NPT-pos-1_00446 FINAL SINGLE POINT ENERGY -115.608766082780 Magnitude (Debye) : 1.77914 O -1.024053 -1.144080 0.415525 H -0.877929 -0.866430 1.342131 C -1.428041 -0.021324 -0.366560 H -2.395695 -0.211160 -0.773056 H -1.476498 0.868100 0.255274 H -0.728166 0.185576 -1.177861 Methanol-30water-NPT-pos-1_00447 FINAL SINGLE POINT ENERGY -115.608563557210 Magnitude (Debye) : 1.77990 O -1.025486 -1.142794 0.413313 H -0.900148 -0.860767 1.324540 C -1.429461 -0.026259 -0.364882 H -2.393138 -0.216182 -0.762919 H -1.473076 0.860486 0.253907 H -0.712662 0.194426 -1.190027 Methanol-30water-NPT-pos-1_00448 FINAL SINGLE POINT ENERGY -115.607965861713 Magnitude (Debye) : 1.77768 O -1.026710 -1.141576 0.410888 H -0.922927 -0.853983 1.307739 C -1.429865 -0.030912 -0.363304 H -2.400480 -0.222712 -0.758315 H -1.469287 0.856117 0.254874 H -0.700090 0.199597 -1.197653 Methanol-30water-NPT-pos-1_00449 FINAL SINGLE POINT ENERGY -115.607663330702 Magnitude (Debye) : 1.77407 O -1.027741 -1.140641 0.407930 H -0.945195 -0.844731 1.298553 C -1.429236 -0.035136 -0.362217 H -2.415738 -0.230031 -0.759033 H -1.465362 0.855245 0.258229 H -0.693557 0.199986 -1.197921 Methanol-30water-NPT-pos-1_00450 FINAL SINGLE POINT ENERGY -115.607731599467 Magnitude (Debye) : 1.77144 O -1.028570 -1.140133 0.404366 H -0.966638 -0.832838 1.299922 C -1.427943 -0.038802 -0.361888 H -2.434009 -0.236816 -0.763384 H -1.461616 0.856970 0.263200 H -0.694360 0.195203 -1.190199 Methanol-30water-NPT-pos-1_00451 FINAL SINGLE POINT ENERGY -115.607478005997 Magnitude (Debye) : 1.77096 O -1.029158 -1.140075 0.400487 H -0.987617 -0.820037 1.308915 C -1.426543 -0.041791 -0.362396 H -2.449797 -0.241659 -0.769160 H -1.458399 0.859637 0.268463 H -0.701874 0.185616 -1.176044 Methanol-30water-NPT-pos-1_00452 FINAL SINGLE POINT ENERGY -115.606508178795 Magnitude (Debye) : 1.77219 O -1.029461 -1.140392 0.396798 H -1.008644 -0.809313 1.319047 C -1.425622 -0.044024 -0.363603 H -2.458842 -0.243491 -0.774417 H -1.456026 0.861472 0.272581 H -0.713552 0.172339 -1.159076 Methanol-30water-NPT-pos-1_00453 FINAL SINGLE POINT ENERGY -115.605463597657 Magnitude (Debye) : 1.77423 O -1.029448 -1.140986 0.393765 H -1.030019 -0.803539 1.324219 C -1.425689 -0.045478 -0.365185 H -2.458967 -0.241783 -0.777881 H -1.454696 0.861152 0.274413 H -0.725225 0.157089 -1.144514 Methanol-30water-NPT-pos-1_00454 FINAL SINGLE POINT ENERGY -115.605446498981 Magnitude (Debye) : 1.77697 O -1.029110 -1.141799 0.391656 H -1.051777 -0.804523 1.321231 C -1.427076 -0.046193 -0.366750 H -2.450336 -0.236616 -0.779131 H -1.454446 0.858183 0.273380 H -0.732243 0.141758 -1.137832 Methanol-30water-NPT-pos-1_00455 FINAL SINGLE POINT ENERGY -115.606715282904 Magnitude (Debye) : 1.78100 O -1.028460 -1.142836 0.390487 H -1.073833 -0.812626 1.310621 C -1.429787 -0.046236 -0.368024 H -2.435454 -0.228683 -0.778695 H -1.455115 0.853042 0.269574 H -0.731575 0.127747 -1.142378 Methanol-30water-NPT-pos-1_00456 FINAL SINGLE POINT ENERGY -115.608006869939 Magnitude (Debye) : 1.78689 O -1.027524 -1.144168 0.390018 H -1.096207 -0.826769 1.296528 C -1.433378 -0.045667 -0.369019 H -2.418890 -0.219209 -0.778026 H -1.456349 0.847105 0.263721 H -0.723633 0.115519 -1.157386 Methanol-30water-NPT-pos-1_00457 FINAL SINGLE POINT ENERGY -115.608134755417 Magnitude (Debye) : 1.79420 O -1.026328 -1.145903 0.389824 H -1.119245 -0.844876 1.285517 C -1.437049 -0.044559 -0.369991 H -2.406364 -0.209719 -0.779179 H -1.457649 0.842339 0.256985 H -0.711984 0.104793 -1.178382 Methanol-30water-NPT-pos-1_00458 FINAL SINGLE POINT ENERGY -115.607732370419 Magnitude (Debye) : 1.80098 O -1.024897 -1.148119 0.389469 H -1.143608 -0.864938 1.283752 C -1.439976 -0.043024 -0.371289 H -2.402818 -0.201611 -0.783967 H -1.458496 0.840754 0.250607 H -0.701314 0.095099 -1.199562 Methanol-30water-NPT-pos-1_00459 FINAL SINGLE POINT ENERGY -115.607888749704 Magnitude (Debye) : 1.80409 O -1.023276 -1.150789 0.388749 H -1.169840 -0.886278 1.293203 C -1.441653 -0.041222 -0.373220 H -2.410035 -0.195678 -0.792845 H -1.458471 0.843693 0.245427 H -0.695555 0.086134 -1.215981 Methanol-30water-NPT-pos-1_00460 FINAL SINGLE POINT ENERGY -115.608324713171 Magnitude (Debye) : 1.80031 O -1.021558 -1.153761 0.387793 H -1.197831 -0.909849 1.310095 C -1.442044 -0.039328 -0.375991 H -2.425626 -0.191913 -0.804358 H -1.457335 0.851252 0.241500 H -0.696991 0.077844 -1.224615 Methanol-30water-NPT-pos-1_00461 FINAL SINGLE POINT ENERGY -115.608331743983 Magnitude (Debye) : 1.78813 O -1.019869 -1.156826 0.386926 H -1.226794 -0.937220 1.327395 C -1.441483 -0.037486 -0.379642 H -2.444399 -0.189749 -0.815714 H -1.455029 0.862169 0.238058 H -0.706012 0.070374 -1.224664 Methanol-30water-NPT-pos-1_00462 FINAL SINGLE POINT ENERGY -115.607971460465 Magnitude (Debye) : 1.76911 O -1.018327 -1.159780 0.386438 H -1.255738 -0.969413 1.338545 C -1.440467 -0.035797 -0.383990 H -2.460778 -0.188459 -0.823930 H -1.451619 0.874269 0.233853 H -0.721065 0.064022 -1.217599 Methanol-30water-NPT-pos-1_00463 FINAL SINGLE POINT ENERGY -115.607672350717 Magnitude (Debye) : 1.74749 O -1.017008 -1.162474 0.386459 H -1.283944 -1.006451 1.339679 C -1.439527 -0.034336 -0.388622 H -2.470583 -0.187449 -0.826736 H -1.447247 0.885209 0.227688 H -0.738750 0.059180 -1.207082 Methanol-30water-NPT-pos-1_00464 FINAL SINGLE POINT ENERGY -115.607776576709 Magnitude (Debye) : 1.72859 O -1.015933 -1.164825 0.386932 H -1.311281 -1.047456 1.330234 C -1.439142 -0.033180 -0.392958 H -2.471800 -0.186399 -0.822999 H -1.442090 0.893158 0.218858 H -0.754332 0.056249 -1.198397 Methanol-30water-NPT-pos-1_00465 FINAL SINGLE POINT ENERGY -115.608493854037 Magnitude (Debye) : 1.71665 O -1.015060 -1.166803 0.387624 H -1.338373 -1.091004 1.312645 C -1.439624 -0.032415 -0.396410 H -2.464786 -0.185305 -0.812851 H -1.436314 0.897235 0.207393 H -0.763167 0.055451 -1.196792 Methanol-30water-NPT-pos-1_00466 FINAL SINGLE POINT ENERGY -115.609498876642 Magnitude (Debye) : 1.71317 O -1.014281 -1.168415 0.388184 H -1.366615 -1.135596 1.291424 C -1.440945 -0.032127 -0.398599 H -2.452227 -0.184489 -0.797674 H -1.430016 0.897690 0.194082 H -0.762899 0.056591 -1.204866 Methanol-30water-NPT-pos-1_00467 FINAL SINGLE POINT ENERGY -115.609885701564 Magnitude (Debye) : 1.71595 O -1.013453 -1.169670 0.388253 H -1.397795 -1.180105 1.271387 C -1.442643 -0.032391 -0.399499 H -2.438818 -0.184549 -0.779906 H -1.423199 0.895816 0.180335 H -0.754848 0.058930 -1.220924 Methanol-30water-NPT-pos-1_00468 FINAL SINGLE POINT ENERGY -115.609194886602 Magnitude (Debye) : 1.71970 O -1.012458 -1.170575 0.387622 H -1.433151 -1.223860 1.255258 C -1.443977 -0.033271 -0.399365 H -2.430255 -0.186199 -0.762520 H -1.415783 0.893590 0.167889 H -0.743144 0.061355 -1.240033 Methanol-30water-NPT-pos-1_00469 FINAL SINGLE POINT ENERGY -115.607961520127 Magnitude (Debye) : 1.71824 O -1.011275 -1.171148 0.386331 H -1.472333 -1.266292 1.242110 C -1.444262 -0.034830 -0.398554 H -2.431137 -0.189928 -0.748066 H -1.407689 0.893011 0.158361 H -0.732554 0.062701 -1.256637 Methanol-30water-NPT-pos-1_00470 FINAL SINGLE POINT ENERGY -115.606930715218 Magnitude (Debye) : 1.70709 O -1.009990 -1.171429 0.384622 H -1.513283 -1.306528 1.228111 C -1.443184 -0.037120 -0.397398 H -2.442509 -0.195593 -0.737662 H -1.398945 0.895284 0.152763 H -0.726834 0.062014 -1.266528 Methanol-30water-NPT-pos-1_00471 FINAL SINGLE POINT ENERGY -115.606366263396 Magnitude (Debye) : 1.68531 O -1.008735 -1.171476 0.382790 H -1.553070 -1.343321 1.208834 C -1.440883 -0.040155 -0.396133 H -2.461090 -0.202287 -0.730741 H -1.389766 0.900241 0.151207 H -0.728024 0.058680 -1.267631 Methanol-30water-NPT-pos-1_00472 FINAL SINGLE POINT ENERGY -115.606297241863 Magnitude (Debye) : 1.65649 O -1.007626 -1.171347 0.381063 H -1.589004 -1.375364 1.181146 C -1.437827 -0.043889 -0.394837 H -2.481028 -0.208658 -0.725724 H -1.380555 0.906362 0.152964 H -0.736289 0.052486 -1.260173 Methanol-30water-NPT-pos-1_00473 FINAL SINGLE POINT ENERGY -115.606696665650 Magnitude (Debye) : 1.62806 O -1.006722 -1.171103 0.379556 H -1.619491 -1.401744 1.144042 C -1.434613 -0.048207 -0.393402 H -2.496492 -0.213406 -0.720942 H -1.371822 0.911358 0.156846 H -0.749938 0.043645 -1.246648 Methanol-30water-NPT-pos-1_00474 FINAL SINGLE POINT ENERGY -115.607414977486 Magnitude (Debye) : 1.60902 O -1.006000 -1.170797 0.378267 H -1.644522 -1.422296 1.098785 C -1.431836 -0.052959 -0.391558 H -2.503402 -0.215615 -0.715185 H -1.364056 0.912985 0.161655 H -0.765625 0.032775 -1.231584 Methanol-30water-NPT-pos-1_00475 FINAL SINGLE POINT ENERGY -115.608266616714 Magnitude (Debye) : 1.60659 O -1.005342 -1.170475 0.377101 H -1.665887 -1.437804 1.048675 C -1.429979 -0.057984 -0.388956 H -2.500124 -0.214903 -0.707911 H -1.357598 0.909709 0.166517 H -0.779064 0.020788 -1.220646 Methanol-30water-NPT-pos-1_00476 FINAL SINGLE POINT ENERGY -115.609292260600 Magnitude (Debye) : 1.62349 O -1.004551 -1.170167 0.375908 H -1.686909 -1.449995 0.998285 C -1.429289 -0.063123 -0.385339 H -2.487632 -0.211434 -0.699298 H -1.352554 0.901103 0.171041 H -0.786586 0.008648 -1.218626 Methanol-30water-NPT-pos-1_00477 FINAL SINGLE POINT ENERGY -115.610219102587 Magnitude (Debye) : 1.65698 O -1.003426 -1.169910 0.374577 H -1.711224 -1.461041 0.951898 C -1.429621 -0.068225 -0.380731 H -2.469445 -0.205878 -0.690249 H -1.348755 0.887978 0.175338 H -0.786984 -0.002897 -1.226961 Methanol-30water-NPT-pos-1_00478 FINAL SINGLE POINT ENERGY -115.610208045389 Magnitude (Debye) : 1.69962 O -1.001905 -1.169795 0.373128 H -1.740575 -1.472576 0.911616 C -1.430425 -0.073161 -0.375487 H -2.451186 -0.199285 -0.682307 H -1.345774 0.872274 0.179954 H -0.782087 -0.013388 -1.242860 Methanol-30water-NPT-pos-1_00479 FINAL SINGLE POINT ENERGY -115.608791007986 Magnitude (Debye) : 1.74108 O -1.000146 -1.169989 0.371742 H -1.773188 -1.484918 0.876680 C -1.430942 -0.077836 -0.370149 H -2.439190 -0.192820 -0.677266 H -1.343018 0.856655 0.185689 H -0.775451 -0.022523 -1.260936 Methanol-30water-NPT-pos-1_00480 FINAL SINGLE POINT ENERGY -115.606766375240 Magnitude (Debye) : 1.77096 O -0.998479 -1.170702 0.370670 H -1.804450 -1.497239 0.844718 C -1.430530 -0.082202 -0.365265 H -2.437975 -0.187376 -0.676384 H -1.339896 0.843803 0.193298 H -0.770558 -0.030023 -1.275695 Methanol-30water-NPT-pos-1_00481 FINAL SINGLE POINT ENERGY -115.605335207537 Magnitude (Debye) : 1.78220 O -0.997253 -1.172121 0.370122 H -1.829202 -1.508401 0.813587 C -1.428935 -0.086218 -0.361284 H -2.447810 -0.183271 -0.679569 H -1.336028 0.835554 0.203085 H -0.769737 -0.035583 -1.283167 Methanol-30water-NPT-pos-1_00482 FINAL SINGLE POINT ENERGY -115.604955564064 Magnitude (Debye) : 1.77396 O -0.996724 -1.174369 0.370204 H -1.843853 -1.517704 0.782404 C -1.426341 -0.089804 -0.358501 H -2.464588 -0.180290 -0.685260 H -1.331393 0.832254 0.214609 H -0.773857 -0.038889 -1.281523 Methanol-30water-NPT-pos-1_00483 FINAL SINGLE POINT ENERGY -115.605313483761 Magnitude (Debye) : 1.75246 O -0.996985 -1.177488 0.370915 H -1.847540 -1.525299 0.751699 C -1.423205 -0.092815 -0.357002 H -2.482103 -0.177965 -0.691129 H -1.326325 0.832728 0.226701 H -0.782303 -0.039650 -1.271215 Methanol-30water-NPT-pos-1_00484 FINAL SINGLE POINT ENERGY -115.605753519171 Magnitude (Debye) : 1.72906 O -0.997944 -1.181428 0.372160 H -1.842462 -1.532339 0.723184 C -1.420069 -0.095065 -0.356621 H -2.494635 -0.175847 -0.694968 H -1.321383 0.834857 0.237821 H -0.793029 -0.037607 -1.254942 Methanol-30water-NPT-pos-1_00485 FINAL SINGLE POINT ENERGY -115.605853410303 Magnitude (Debye) : 1.71571 O -0.999334 -1.186050 0.373776 H -1.833505 -1.540945 0.699294 C -1.417434 -0.096389 -0.356959 H -2.498422 -0.173640 -0.695244 H -1.317169 0.836417 0.246549 H -0.802751 -0.032548 -1.237324 Methanol-30water-NPT-pos-1_00486 FINAL SINGLE POINT ENERGY -115.606034835598 Magnitude (Debye) : 1.71965 O -1.000805 -1.191157 0.375572 H -1.826721 -1.553702 0.682407 C -1.415685 -0.096705 -0.357485 H -2.492183 -0.171231 -0.691345 H -1.314183 0.835774 0.251977 H -0.807634 -0.024349 -1.223836 Methanol-30water-NPT-pos-1_00487 FINAL SINGLE POINT ENERGY -115.607049579495 Magnitude (Debye) : 1.74037 O -1.002101 -1.196572 0.377403 H -1.826431 -1.572447 0.673761 C -1.414969 -0.096037 -0.357712 H -2.477211 -0.168697 -0.683671 H -1.312707 0.832281 0.253926 H -0.804701 -0.013106 -1.218669 Methanol-30water-NPT-pos-1_00488 FINAL SINGLE POINT ENERGY -115.608347933105 Magnitude (Debye) : 1.77049 O -1.003221 -1.202215 0.379214 H -1.832574 -1.596941 0.672682 C -1.415064 -0.094502 -0.357395 H -2.457279 -0.166298 -0.673636 H -1.312748 0.826379 0.252987 H -0.793402 0.000659 -1.222488 Methanol-30water-NPT-pos-1_00489 FINAL SINGLE POINT ENERGY -115.608476219962 Magnitude (Debye) : 1.79914 O -1.004392 -1.208102 0.381033 H -1.840949 -1.624719 0.676870 C -1.415363 -0.092290 -0.356567 H -2.438142 -0.164446 -0.663507 H -1.314019 0.819457 0.250437 H -0.775988 0.015902 -1.232041 Methanol-30water-NPT-pos-1_00490 FINAL SINGLE POINT ENERGY -115.607376531705 Magnitude (Debye) : 1.81616 O -1.005901 -1.214275 0.382906 H -1.846066 -1.652282 0.683486 C -1.415081 -0.089640 -0.355422 H -2.426065 -0.163591 -0.655873 H -1.316032 0.813493 0.248004 H -0.756312 0.031231 -1.242065 Methanol-30water-NPT-pos-1_00491 FINAL SINGLE POINT ENERGY -115.606555580250 Magnitude (Debye) : 1.81529 O -1.007937 -1.220736 0.384849 H -1.843882 -1.676464 0.690128 C -1.413601 -0.086816 -0.354180 H -2.425181 -0.164005 -0.652724 H -1.318294 0.810439 0.247467 H -0.738226 0.045226 -1.247635 Methanol-30water-NPT-pos-1_00492 FINAL SINGLE POINT ENERGY -115.606974903965 Magnitude (Debye) : 1.79568 O -1.010528 -1.227407 0.386824 H -1.833118 -1.695313 0.695343 C -1.410757 -0.084073 -0.353014 H -2.435060 -0.165545 -0.654590 H -1.320516 0.811467 0.250132 H -0.724545 0.056706 -1.245525 Methanol-30water-NPT-pos-1_00493 FINAL SINGLE POINT ENERGY -115.608032263665 Magnitude (Debye) : 1.76217 O -1.013524 -1.234121 0.388739 H -1.815526 -1.708555 0.698835 C -1.406855 -0.081614 -0.351990 H -2.450829 -0.167613 -0.660487 H -1.322744 0.816378 0.256403 H -0.716614 0.064883 -1.234619 Methanol-30water-NPT-pos-1_00494 FINAL SINGLE POINT ENERGY -115.608571521116 Magnitude (Debye) : 1.72439 O -1.016609 -1.240619 0.390446 H -1.795583 -1.717709 0.701480 C -1.402471 -0.079557 -0.351012 H -2.465771 -0.169380 -0.668642 H -1.325313 0.823574 0.265712 H -0.714174 0.069439 -1.215919 Methanol-30water-NPT-pos-1_00495 FINAL SINGLE POINT ENERGY -115.608180723818 Magnitude (Debye) : 1.69343 O -1.019383 -1.246596 0.391774 H -1.779356 -1.725624 0.705014 C -1.398249 -0.077956 -0.349801 H -2.474025 -0.170078 -0.677298 H -1.328682 0.830611 0.276834 H -0.715345 0.070579 -1.192409 Methanol-30water-NPT-pos-1_00496 FINAL SINGLE POINT ENERGY -115.607527474715 Magnitude (Debye) : 1.67740 O -1.021507 -1.251802 0.392582 H -1.772100 -1.735015 0.711113 C -1.394779 -0.076833 -0.347935 H -2.472030 -0.169208 -0.685198 H -1.333247 0.835015 0.288384 H -0.716859 0.069009 -1.168624 Methanol-30water-NPT-pos-1_00497 FINAL SINGLE POINT ENERGY -115.607418155695 Magnitude (Debye) : 1.67880 O -1.022878 -1.256163 0.392847 H -1.775379 -1.746485 0.720126 C -1.392492 -0.076214 -0.344955 H -2.458961 -0.166635 -0.691786 H -1.339195 0.834970 0.299241 H -0.714859 0.065751 -1.149536 Methanol-30water-NPT-pos-1_00498 FINAL SINGLE POINT ENERGY -115.607807755015 Magnitude (Debye) : 1.69472 O -1.023674 -1.259808 0.392675 H -1.786219 -1.757811 0.730583 C -1.391518 -0.076127 -0.340533 H -2.436735 -0.162612 -0.697322 H -1.346423 0.829707 0.308809 H -0.706452 0.061779 -1.138592 Methanol-30water-NPT-pos-1_00499 FINAL SINGLE POINT ENERGY -115.608025779761 Magnitude (Debye) : 1.71838 O -1.024206 -1.262975 0.392246 H -1.799257 -1.765335 0.740036 C -1.391550 -0.076593 -0.334615 H -2.409798 -0.157747 -0.702934 H -1.354542 0.819645 0.317138 H -0.691294 0.057669 -1.135914 Methanol-30water-NPT-pos-1_00500 FINAL SINGLE POINT ENERGY -115.607720996910 Magnitude (Debye) : 1.74133 O -1.024754 -1.265879 0.391727 H -1.809599 -1.765943 0.746326 C -1.391888 -0.077633 -0.327430 H -2.384398 -0.152893 -0.710505 H -1.362959 0.806319 0.324932 H -0.671800 0.053566 -1.138284 Methanol-30water-NPT-pos-1_00501 FINAL SINGLE POINT ENERGY -115.607446628835 Magnitude (Debye) : 1.75579 O -1.025474 -1.268652 0.391225 H -1.814513 -1.758237 0.748369 C -1.391709 -0.079288 -0.319376 H -2.366719 -0.148913 -0.722079 H -1.371049 0.792066 0.333400 H -0.651791 0.049449 -1.140930 Methanol-30water-NPT-pos-1_00502 FINAL SINGLE POINT ENERGY -115.607928122168 Magnitude (Debye) : 1.75642 O -1.026368 -1.271318 0.390768 H -1.813997 -1.742874 0.746456 C -1.390425 -0.081620 -0.310921 H -2.360059 -0.146382 -0.738716 H -1.378349 0.779413 0.343881 H -0.634867 0.045398 -1.139493 Methanol-30water-NPT-pos-1_00503 FINAL SINGLE POINT ENERGY -115.608883805976 Magnitude (Debye) : 1.74210 O -1.027281 -1.273808 0.390310 H -1.810751 -1.722393 0.742265 C -1.387910 -0.084667 -0.302549 H -2.363011 -0.145426 -0.759468 H -1.384684 0.770250 0.357266 H -0.623438 0.041690 -1.131131 Methanol-30water-NPT-pos-1_00504 FINAL SINGLE POINT ENERGY -115.609485266745 Magnitude (Debye) : 1.71722 O -1.027947 -1.276003 0.389753 H -1.809475 -1.700543 0.738499 C -1.384449 -0.088374 -0.294683 H -2.370507 -0.145816 -0.781524 H -1.390192 0.765134 0.373488 H -0.618375 0.038810 -1.114865 Methanol-30water-NPT-pos-1_00505 FINAL SINGLE POINT ENERGY -115.609562871521 Magnitude (Debye) : 1.69067 O -1.028110 -1.277827 0.389014 H -1.814897 -1.680909 0.737929 C -1.380537 -0.092562 -0.287576 H -2.376600 -0.147201 -0.801388 H -1.395212 0.763129 0.391396 H -0.618902 0.037431 -1.091618 Methanol-30water-NPT-pos-1_00506 FINAL SINGLE POINT ENERGY -115.609298652801 Magnitude (Debye) : 1.67213 O -1.027701 -1.279338 0.388106 H -1.828820 -1.665250 0.742003 C -1.376703 -0.096962 -0.281249 H -2.376657 -0.149270 -0.816065 H -1.400138 0.762302 0.409139 H -0.622615 0.038398 -1.064095 Methanol-30water-NPT-pos-1_00507 FINAL SINGLE POINT ENERGY -115.608598594570 Magnitude (Debye) : 1.66797 O -1.026920 -1.280746 0.387171 H -1.848529 -1.652905 0.750100 C -1.373417 -0.101280 -0.275510 H -2.368255 -0.151830 -0.823729 H -1.405307 0.760530 0.424803 H -0.625765 0.042674 -1.036363 Methanol-30water-NPT-pos-1_00508 FINAL SINGLE POINT ENERGY -115.607727713729 Magnitude (Debye) : 1.67908 O -1.026128 -1.282330 0.386427 H -1.868330 -1.641880 0.760174 C -1.370993 -0.105255 -0.270057 H -2.351341 -0.154808 -0.823999 H -1.410941 0.756215 0.436985 H -0.624178 0.051176 -1.012773 Methanol-30water-NPT-pos-1_00509 FINAL SINGLE POINT ENERGY -115.607350476934 Magnitude (Debye) : 1.70127 O -1.025664 -1.284330 0.386085 H -1.882513 -1.630376 0.770037 C -1.369463 -0.108684 -0.264634 H -2.328154 -0.158249 -0.818038 H -1.417146 0.748693 0.445135 H -0.614943 0.064425 -0.996224 Methanol-30water-NPT-pos-1_00510 FINAL SINGLE POINT ENERGY -115.607569025744 Magnitude (Debye) : 1.72725 O -1.025718 -1.286900 0.386286 H -1.887429 -1.617635 0.778268 C -1.368472 -0.111404 -0.259154 H -2.303004 -0.162292 -0.808545 H -1.423936 0.738375 0.449678 H -0.598002 0.082131 -0.986718 Methanol-30water-NPT-pos-1_00511 FINAL SINGLE POINT ENERGY -115.607833724320 Magnitude (Debye) : 1.74888 O -1.026288 -1.290095 0.387077 H -1.882326 -1.604094 0.784612 C -1.367330 -0.113288 -0.253711 H -2.281531 -0.167127 -0.799384 H -1.431276 0.726630 0.451919 H -0.576258 0.103046 -0.981506 Methanol-30water-NPT-pos-1_00512 FINAL SINGLE POINT ENERGY -115.607947864013 Magnitude (Debye) : 1.75942 O -1.027176 -1.293869 0.388403 H -1.869490 -1.591238 0.790098 C -1.365269 -0.114256 -0.248507 H -2.268948 -0.172899 -0.794512 H -1.439145 0.715447 0.453746 H -0.554103 0.125267 -0.976689 Methanol-30water-NPT-pos-1_00513 FINAL SINGLE POINT ENERGY -115.608173109301 Magnitude (Debye) : 1.75578 O -1.028028 -1.298103 0.390116 H -1.853787 -1.581250 0.796927 C -1.361785 -0.114293 -0.243811 H -2.267517 -0.179534 -0.796309 H -1.447598 0.706858 0.457126 H -0.535693 0.146756 -0.968861 Methanol-30water-NPT-pos-1_00514 FINAL SINGLE POINT ENERGY -115.608691099824 Magnitude (Debye) : 1.73979 O -1.028434 -1.302640 0.392013 H -1.841109 -1.576340 0.807809 C -1.356855 -0.113440 -0.239924 H -2.275084 -0.186589 -0.804451 H -1.456780 0.702210 0.463458 H -0.523860 0.165768 -0.955986 Methanol-30water-NPT-pos-1_00515 FINAL SINGLE POINT ENERGY -115.609386076816 Magnitude (Debye) : 1.71735 O -1.028121 -1.307351 0.393928 H -1.835488 -1.577732 0.824553 C -1.350885 -0.111772 -0.237073 H -2.286209 -0.193281 -0.816406 H -1.466840 0.701585 0.473036 H -0.519619 0.181149 -0.937647 Methanol-30water-NPT-pos-1_00516 FINAL SINGLE POINT ENERGY -115.609698331069 Magnitude (Debye) : 1.69599 O -1.027093 -1.312175 0.395817 H -1.836550 -1.584861 0.846636 C -1.344506 -0.109379 -0.235280 H -2.294765 -0.198701 -0.828943 H -1.477793 0.703716 0.484935 H -0.521975 0.192513 -0.915028 Methanol-30water-NPT-pos-1_00517 FINAL SINGLE POINT ENERGY -115.609100234402 Magnitude (Debye) : 1.68231 O -1.025602 -1.317111 0.397764 H -1.839919 -1.595595 0.871162 C -1.338409 -0.106381 -0.234302 H -2.295947 -0.202057 -0.839369 H -1.489426 0.706480 0.497400 H -0.527915 0.200356 -0.890775 Methanol-30water-NPT-pos-1_00518 FINAL SINGLE POINT ENERGY -115.608025937395 Magnitude (Debye) : 1.68044 O -1.023967 -1.322166 0.399899 H -1.840093 -1.607289 0.894327 C -1.333230 -0.102947 -0.233691 H -2.287153 -0.202845 -0.846116 H -1.501321 0.707671 0.508496 H -0.532815 0.205977 -0.868552 Methanol-30water-NPT-pos-1_00519 FINAL SINGLE POINT ENERGY -115.607693190412 Magnitude (Debye) : 1.69104 O -1.022415 -1.327321 0.402310 H -1.833041 -1.617776 0.912977 C -1.329441 -0.099293 -0.232925 H -2.268198 -0.200944 -0.848947 H -1.512947 0.705674 0.516695 H -0.531708 0.211018 -0.851964 Methanol-30water-NPT-pos-1_00520 FINAL SINGLE POINT ENERGY -115.608732834851 Magnitude (Debye) : 1.71124 O -1.021014 -1.332505 0.404997 H -1.817413 -1.625897 0.925514 C -1.327158 -0.095622 -0.231581 H -2.241283 -0.196653 -0.849055 H -1.523775 0.699853 0.521263 H -0.521436 0.216596 -0.842896 Methanol-30water-NPT-pos-1_00521 FINAL SINGLE POINT ENERGY -115.610092507717 Magnitude (Debye) : 1.73552 O -1.019650 -1.337593 0.407842 H -1.794840 -1.631696 0.932289 C -1.326012 -0.092067 -0.229452 H -2.210765 -0.190683 -0.849057 H -1.533370 0.690686 0.522430 H -0.502406 0.222580 -0.840326 Methanol-30water-NPT-pos-1_00522 FINAL SINGLE POINT ENERGY -115.610261125228 Magnitude (Debye) : 1.75715 O -1.018052 -1.342403 0.410616 H -1.769706 -1.636415 0.935643 C -1.325231 -0.088714 -0.226542 H -2.182357 -0.184045 -0.852623 H -1.541511 0.679696 0.521397 H -0.478306 0.227720 -0.840811 Methanol-30water-NPT-pos-1_00523 FINAL SINGLE POINT ENERGY -115.609341181602 Magnitude (Debye) : 1.76995 O -1.015866 -1.346727 0.413017 H -1.748033 -1.642133 0.939285 C -1.323954 -0.085663 -0.222998 H -2.161296 -0.177775 -0.863290 H -1.548268 0.669145 0.520096 H -0.454114 0.230455 -0.840188 Methanol-30water-NPT-pos-1_00524 FINAL SINGLE POINT ENERGY -115.608771500626 Magnitude (Debye) : 1.76999 O -1.012812 -1.350386 0.414776 H -1.734948 -1.650740 0.946539 C -1.321597 -0.083078 -0.219097 H -2.149869 -0.172559 -0.882558 H -1.553986 0.661415 0.520618 H -0.434152 0.229653 -0.835063 Methanol-30water-NPT-pos-1_00525 FINAL SINGLE POINT ENERGY -115.608966089807 Magnitude (Debye) : 1.75677 O -1.008866 -1.353304 0.415801 H -1.731661 -1.662597 0.957999 C -1.318047 -0.081163 -0.215217 H -2.146218 -0.168535 -0.908644 H -1.559104 0.658169 0.524385 H -0.421040 0.224933 -0.823514 Methanol-30water-NPT-pos-1_00526 FINAL SINGLE POINT ENERGY -115.608927395651 Magnitude (Debye) : 1.73346 O -1.004291 -1.355523 0.416217 H -1.734803 -1.676111 0.970843 C -1.313586 -0.080087 -0.211702 H -2.145697 -0.165428 -0.937188 H -1.563882 0.659631 0.531435 H -0.415305 0.216729 -0.805245 Methanol-30water-NPT-pos-1_00527 FINAL SINGLE POINT ENERGY -115.608094277471 Magnitude (Debye) : 1.70593 O -0.999478 -1.357149 0.416261 H -1.738904 -1.688729 0.980624 C -1.308709 -0.079945 -0.208709 H -2.143338 -0.162851 -0.963181 H -1.568240 0.664477 0.540328 H -0.415281 0.206253 -0.781538 Methanol-30water-NPT-pos-1_00528 FINAL SINGLE POINT ENERGY -115.607024640220 Magnitude (Debye) : 1.68083 O -0.994768 -1.358281 0.416147 H -1.739318 -1.698284 0.983583 C -1.303978 -0.080761 -0.206150 H -2.135537 -0.160529 -0.982557 H -1.571823 0.670408 0.548758 H -0.417257 0.195388 -0.755046 Methanol-30water-NPT-pos-1_00529 FINAL SINGLE POINT ENERGY -115.606729842531 Magnitude (Debye) : 1.66340 O -0.990354 -1.358973 0.415994 H -1.733789 -1.703785 0.977929 C -1.299910 -0.082526 -0.203758 H -2.120628 -0.158386 -0.992954 H -1.574217 0.675025 0.554457 H -0.416228 0.186379 -0.729202 Methanol-30water-NPT-pos-1_00530 FINAL SINGLE POINT ENERGY -115.607728454820 Magnitude (Debye) : 1.65613 O -0.986246 -1.359222 0.415800 H -1.722906 -1.705683 0.964200 C -1.296812 -0.085199 -0.201230 H -2.098897 -0.156560 -0.993975 H -1.575155 0.676547 0.555930 H -0.407655 0.181231 -0.707057 Methanol-30water-NPT-pos-1_00531 FINAL SINGLE POINT ENERGY -115.609317843420 Magnitude (Debye) : 1.65842 O -0.982277 -1.358974 0.415452 H -1.710001 -1.705848 0.945106 C -1.294603 -0.088684 -0.198362 H -2.072459 -0.155386 -0.987278 H -1.574651 0.674229 0.552848 H -0.389842 0.180962 -0.689936 Methanol-30water-NPT-pos-1_00532 FINAL SINGLE POINT ENERGY -115.610113576512 Magnitude (Debye) : 1.66697 O -0.978152 -1.358148 0.414771 H -1.700293 -1.707165 0.924757 C -1.292739 -0.092828 -0.195091 H -2.045019 -0.155344 -0.976519 H -1.573035 0.668491 0.546133 H -0.365106 0.185241 -0.676974 Methanol-30water-NPT-pos-1_00533 FINAL SINGLE POINT ENERGY -115.609779904592 Magnitude (Debye) : 1.67646 O -0.973583 -1.356699 0.413614 H -1.698670 -1.712426 0.906913 C -1.290368 -0.097447 -0.191445 H -2.021249 -0.156962 -0.966807 H -1.570943 0.660798 0.537764 H -0.338568 0.192714 -0.666002 Methanol-30water-NPT-pos-1_00534 FINAL SINGLE POINT ENERGY -115.609191834243 Magnitude (Debye) : 1.68079 O -0.968479 -1.354702 0.412001 H -1.706642 -1.722746 0.892828 C -1.286654 -0.102381 -0.187511 H -2.005350 -0.160663 -0.963179 H -1.569229 0.653237 0.530292 H -0.315776 0.201666 -0.654859 Methanol-30water-NPT-pos-1_00535 FINAL SINGLE POINT ENERGY -115.608895193928 Magnitude (Debye) : 1.67418 O -0.963025 -1.352379 0.410143 H -1.721060 -1.736816 0.880623 C -1.281083 -0.107498 -0.183483 H -1.999076 -0.166562 -0.968271 H -1.568783 0.647784 0.526052 H -0.300895 0.210568 -0.642207 Methanol-30water-NPT-pos-1_00536 FINAL SINGLE POINT ENERGY -115.608739587766 Magnitude (Debye) : 1.65308 O -0.957552 -1.350032 0.408332 H -1.736116 -1.751832 0.866938 C -1.273630 -0.112667 -0.179689 H -2.000686 -0.174371 -0.980878 H -1.570274 0.645448 0.526304 H -0.295886 0.218400 -0.627768 Methanol-30water-NPT-pos-1_00537 FINAL SINGLE POINT ENERGY -115.608443414401 Magnitude (Debye) : 1.61850 O -0.952361 -1.347941 0.406816 H -1.746388 -1.765065 0.848980 C -1.264711 -0.117723 -0.176476 H -2.005959 -0.183475 -0.996843 H -1.573913 0.645742 0.530756 H -0.300272 0.224838 -0.612294 Methanol-30water-NPT-pos-1_00538 FINAL SINGLE POINT ENERGY -115.608020165646 Magnitude (Debye) : 1.57679 O -0.947611 -1.346311 0.405742 H -1.748714 -1.774871 0.825532 C -1.255021 -0.122477 -0.174060 H -2.010244 -0.193135 -1.011277 H -1.579395 0.646867 0.537773 H -0.311176 0.230373 -0.597435 Methanol-30water-NPT-pos-1_00539 FINAL SINGLE POINT ENERGY -115.607657214703 Magnitude (Debye) : 1.53775 O -0.943274 -1.345249 0.405146 H -1.742822 -1.781088 0.797077 C -1.245361 -0.126755 -0.172459 H -2.009947 -0.202671 -1.020291 H -1.586028 0.646464 0.545119 H -0.323746 0.236286 -0.585487 Methanol-30water-NPT-pos-1_00540 FINAL SINGLE POINT ENERGY -115.607624092070 Magnitude (Debye) : 1.51170 O -0.939142 -1.344766 0.404972 H -1.731338 -1.785135 0.765533 C -1.236487 -0.130436 -0.171555 H -2.003099 -0.211568 -1.021725 H -1.592972 0.642482 0.550746 H -0.332368 0.244277 -0.578835 Methanol-30water-NPT-pos-1_00541 FINAL SINGLE POINT ENERGY -115.608183516870 Magnitude (Debye) : 1.50653 O -0.934858 -1.344790 0.405108 H -1.719202 -1.789780 0.733693 C -1.228915 -0.133435 -0.171197 H -1.989416 -0.219517 -1.015298 H -1.599440 0.633785 0.553338 H -0.332849 0.255626 -0.578994 Methanol-30water-NPT-pos-1_00542 FINAL SINGLE POINT ENERGY -115.609226608467 Magnitude (Debye) : 1.52504 O -0.930023 -1.345224 0.405444 H -1.711915 -1.798186 0.704210 C -1.222738 -0.135652 -0.171303 H -1.970223 -0.226439 -1.002604 H -1.604855 0.620431 0.552563 H -0.324502 0.270203 -0.585698 Methanol-30water-NPT-pos-1_00543 FINAL SINGLE POINT ENERGY -115.609946779682 Magnitude (Debye) : 1.56282 O -0.924383 -1.346029 0.405940 H -1.712604 -1.812182 0.678363 C -1.217600 -0.136970 -0.171860 H -1.948360 -0.232495 -0.987033 H -1.608976 0.603685 0.549107 H -0.310343 0.286221 -0.596856 Methanol-30water-NPT-pos-1_00544 FINAL SINGLE POINT ENERGY -115.609464305070 Magnitude (Debye) : 1.60865 O -0.917965 -1.347297 0.406652 H -1.719868 -1.830879 0.655569 C -1.212860 -0.137304 -0.172867 H -1.927831 -0.238085 -0.973366 H -1.611959 0.585799 0.544514 H -0.295216 0.300993 -0.609460 Methanol-30water-NPT-pos-1_00545 FINAL SINGLE POINT ENERGY -115.608022596773 Magnitude (Debye) : 1.64862 O -0.911019 -1.349202 0.407674 H -1.728728 -1.851125 0.634190 C -1.207836 -0.136672 -0.174293 H -1.912813 -0.243732 -0.966597 H -1.614306 0.569517 0.540788 H -0.283589 0.311996 -0.620673 Methanol-30water-NPT-pos-1_00546 FINAL SINGLE POINT ENERGY -115.607094186070 Magnitude (Debye) : 1.67215 O -0.903851 -1.351895 0.409068 H -1.733569 -1.869283 0.612751 C -1.202063 -0.135210 -0.176133 H -1.905945 -0.249816 -0.969903 H -1.616624 0.557314 0.539694 H -0.278268 0.317604 -0.628512 Methanol-30water-NPT-pos-1_00547 FINAL SINGLE POINT ENERGY -115.607494125377 Magnitude (Debye) : 1.67615 O -0.896686 -1.355407 0.410820 H -1.730478 -1.882727 0.590587 C -1.195475 -0.133153 -0.178463 H -1.906911 -0.256286 -0.982921 H -1.619242 0.550594 0.541972 H -0.279938 0.317375 -0.632104 Methanol-30water-NPT-pos-1_00548 FINAL SINGLE POINT ENERGY -115.608597875309 Magnitude (Debye) : 1.66563 O -0.889607 -1.359626 0.412846 H -1.718253 -1.890563 0.567891 C -1.188423 -0.130791 -0.181391 H -1.912640 -0.262607 -1.001921 H -1.621902 0.549244 0.546894 H -0.287093 0.312121 -0.631750 Methanol-30water-NPT-pos-1_00549 FINAL SINGLE POINT ENERGY -115.609156269231 Magnitude (Debye) : 1.65112 O -0.882545 -1.364303 0.415017 H -1.698639 -1.893878 0.545465 C -1.181541 -0.128445 -0.184940 H -1.918932 -0.268008 -1.021702 H -1.623754 0.551854 0.552504 H -0.296208 0.303810 -0.628871 Methanol-30water-NPT-pos-1_00550 FINAL SINGLE POINT ENERGY -115.608712410131 Magnitude (Debye) : 1.64432 O -0.875289 -1.369084 0.417185 H -1.676052 -1.895608 0.524405 C -1.175548 -0.126448 -0.188991 H -1.922059 -0.271806 -1.037541 H -1.623654 0.556420 0.556391 H -0.302391 0.295194 -0.625698 Methanol-30water-NPT-pos-1_00551 FINAL SINGLE POINT ENERGY -115.608161088562 Magnitude (Debye) : 1.65329 O -0.867554 -1.373570 0.419215 H -1.656329 -1.899739 0.505710 C -1.171034 -0.125102 -0.193340 H -1.919599 -0.273604 -1.046268 H -1.620579 0.561091 0.556518 H -0.300949 0.288953 -0.624496 Methanol-30water-NPT-pos-1_00552 FINAL SINGLE POINT ENERGY -115.608701490206 Magnitude (Debye) : 1.67973 O -0.859138 -1.377436 0.421014 H -1.644063 -1.909486 0.489900 C -1.168223 -0.124607 -0.197810 H -1.910696 -0.273377 -1.046661 H -1.613961 0.564672 0.551782 H -0.289638 0.286521 -0.626424 Methanol-30water-NPT-pos-1_00553 FINAL SINGLE POINT ENERGY -115.609879951918 Magnitude (Debye) : 1.71909 O -0.850088 -1.380547 0.422535 H -1.639721 -1.925258 0.476914 C -1.166847 -0.125013 -0.202312 H -1.896135 -0.271496 -1.039569 H -1.603852 0.566846 0.542252 H -0.270068 0.287398 -0.630869 Methanol-30water-NPT-pos-1_00554 FINAL SINGLE POINT ENERGY -115.610067577662 Magnitude (Debye) : 1.76220 O -0.840709 -1.382983 0.423767 H -1.639352 -1.944327 0.466329 C -1.166202 -0.126256 -0.206806 H -1.878349 -0.268730 -1.027923 H -1.590923 0.568175 0.529135 H -0.246862 0.289581 -0.635918 Methanol-30water-NPT-pos-1_00555 FINAL SINGLE POINT ENERGY -115.608755171820 Magnitude (Debye) : 1.79796 O -0.831402 -1.384922 0.424706 H -1.637232 -1.962565 0.457724 C -1.165366 -0.128239 -0.211199 H -1.861196 -0.266183 -1.016442 H -1.576324 0.569891 0.514506 H -0.225412 0.290675 -0.639484 Methanol-30water-NPT-pos-1_00556 FINAL SINGLE POINT ENERGY -115.607299844047 Magnitude (Debye) : 1.81679 O -0.822491 -1.386520 0.425348 H -1.628731 -1.976462 0.450844 C -1.163447 -0.130887 -0.215323 H -1.849055 -0.265074 -1.010509 H -1.561408 0.573451 0.500762 H -0.209987 0.288789 -0.640164 Methanol-30water-NPT-pos-1_00557 FINAL SINGLE POINT ENERGY -115.607347269091 Magnitude (Debye) : 1.81362 O -0.814136 -1.387841 0.425684 H -1.611796 -1.984258 0.445592 C -1.159839 -0.134166 -0.219030 H -1.845012 -0.266321 -1.013958 H -1.547378 0.579886 0.489865 H -0.202826 0.282957 -0.637571 Methanol-30water-NPT-pos-1_00558 FINAL SINGLE POINT ENERGY -115.608797933043 Magnitude (Debye) : 1.78911 O -0.806313 -1.388835 0.425711 H -1.587366 -1.986366 0.441957 C -1.154430 -0.138074 -0.222312 H -1.849071 -0.270144 -1.026866 H -1.534975 0.589178 0.482652 H -0.203865 0.273258 -0.632358 Methanol-30water-NPT-pos-1_00559 FINAL SINGLE POINT ENERGY -115.609846506807 Magnitude (Debye) : 1.74939 O -0.798828 -1.389350 0.425428 H -1.559210 -1.985368 0.439938 C -1.147619 -0.142624 -0.225305 H -1.858082 -0.276064 -1.045454 H -1.524376 0.600044 0.478619 H -0.210760 0.260807 -0.626140 Methanol-30water-NPT-pos-1_00560 FINAL SINGLE POINT ENERGY -115.609324511062 Magnitude (Debye) : 1.70448 O -0.791375 -1.389164 0.424848 H -1.532981 -1.985393 0.439525 C -1.140142 -0.147826 -0.228162 H -1.867485 -0.283265 -1.064186 H -1.515324 0.610289 0.476302 H -0.219219 0.247599 -0.621296 Methanol-30water-NPT-pos-1_00561 FINAL SINGLE POINT ENERGY -115.608079229890 Magnitude (Debye) : 1.66517 O -0.783663 -1.388094 0.423993 H -1.513962 -1.990379 0.440689 C -1.132812 -0.153676 -0.230962 H -1.873181 -0.290988 -1.078062 H -1.507388 0.617516 0.473955 H -0.224036 0.236040 -0.620488 Methanol-30water-NPT-pos-1_00562 FINAL SINGLE POINT ENERGY -115.607626010207 Magnitude (Debye) : 1.64005 O -0.775596 -1.386142 0.422904 H -1.504072 -2.001578 0.443325 C -1.126252 -0.160123 -0.233726 H -1.872523 -0.298740 -1.083858 H -1.500176 0.619812 0.470155 H -0.221091 0.228053 -0.625782 Methanol-30water-NPT-pos-1_00563 FINAL SINGLE POINT ENERGY -115.608100701759 Magnitude (Debye) : 1.63325 O -0.767329 -1.383555 0.421635 H -1.500745 -2.016404 0.447183 C -1.120670 -0.167021 -0.236498 H -1.864619 -0.306363 -1.080500 H -1.493450 0.616205 0.464159 H -0.209495 0.224126 -0.637689 Methanol-30water-NPT-pos-1_00564 FINAL SINGLE POINT ENERGY -115.608536094110 Magnitude (Debye) : 1.64291 O -0.759145 -1.380729 0.420260 H -1.498932 -2.029999 0.451849 C -1.115810 -0.174130 -0.239371 H -1.850379 -0.314050 -1.069121 H -1.487177 0.606862 0.456054 H -0.192113 0.223088 -0.654877 Methanol-30water-NPT-pos-1_00565 FINAL SINGLE POINT ENERGY -115.608366228139 Magnitude (Debye) : 1.66132 O -0.751274 -1.378053 0.418868 H -1.494036 -2.037826 0.456825 C -1.111084 -0.181172 -0.242436 H -1.832486 -0.322348 -1.052969 H -1.481538 0.593086 0.446737 H -0.173922 0.222832 -0.674834 Methanol-30water-NPT-pos-1_00566 FINAL SINGLE POINT ENERGY -115.607849603357 Magnitude (Debye) : 1.67789 O -0.743801 -1.375805 0.417556 H -1.483621 -2.037358 0.461648 C -1.105782 -0.187902 -0.245717 H -1.815110 -0.332116 -1.037002 H -1.476901 0.577078 0.437737 H -0.159776 0.221308 -0.694866 Methanol-30water-NPT-pos-1_00567 FINAL SINGLE POINT ENERGY -115.607745794929 Magnitude (Debye) : 1.68341 O -0.736639 -1.374115 0.416413 H -1.467956 -2.028718 0.466018 C -1.099289 -0.194147 -0.249176 H -1.802907 -0.344319 -1.026653 H -1.473716 0.561447 0.430797 H -0.152979 0.217172 -0.712816 Methanol-30water-NPT-pos-1_00568 FINAL SINGLE POINT ENERGY -115.608509389867 Magnitude (Debye) : 1.67354 O -0.729548 -1.372956 0.415510 H -1.449945 -2.014670 0.469899 C -1.091295 -0.199813 -0.252806 H -1.799126 -0.359616 -1.025608 H -1.472324 0.548468 0.427233 H -0.154747 0.210021 -0.727433 Methanol-30water-NPT-pos-1_00569 FINAL SINGLE POINT ENERGY -115.609564880597 Magnitude (Debye) : 1.65056 O -0.722182 -1.372174 0.414888 H -1.434448 -1.999907 0.473545 C -1.081971 -0.204882 -0.256725 H -1.803814 -0.377892 -1.033817 H -1.472726 0.539350 0.427302 H -0.164121 0.200424 -0.738549 Methanol-30water-NPT-pos-1_00570 FINAL SINGLE POINT ENERGY -115.609961019464 Magnitude (Debye) : 1.62255 O -0.714203 -1.371585 0.414559 H -1.426444 -1.989221 0.477387 C -1.071959 -0.209405 -0.261125 H -1.813817 -0.398151 -1.047627 H -1.474449 0.533905 0.429941 H -0.178072 0.189852 -0.747158 Methanol-30water-NPT-pos-1_00571 FINAL SINGLE POINT ENERGY -115.609343099378 Magnitude (Debye) : 1.60023 O -0.705455 -1.371127 0.414524 H -1.428139 -1.984834 0.481724 C -1.062176 -0.213483 -0.266133 H -1.824538 -0.418881 -1.061892 H -1.476610 0.530850 0.433088 H -0.191939 0.180463 -0.755293 Methanol-30water-NPT-pos-1_00572 FINAL SINGLE POINT ENERGY -115.608036585374 Magnitude (Debye) : 1.59282 O -0.696065 -1.370940 0.414791 H -1.437274 -1.985001 0.486465 C -1.053542 -0.217245 -0.271731 H -1.831790 -0.438558 -1.072084 H -1.478152 0.528491 0.434371 H -0.200604 0.174562 -0.765447 Methanol-30water-NPT-pos-1_00573 FINAL SINGLE POINT ENERGY -115.606996388233 Magnitude (Debye) : 1.60509 O -0.686351 -1.371285 0.415376 H -1.448536 -1.985481 0.491167 C -1.046695 -0.220792 -0.277831 H -1.832772 -0.455992 -1.075363 H -1.478128 0.525407 0.431798 H -0.200506 0.173672 -0.779412 Methanol-30water-NPT-pos-1_00574 FINAL SINGLE POINT ENERGY -115.607047734565 Magnitude (Debye) : 1.63641 O -0.676646 -1.372372 0.416286 H -1.456481 -1.982199 0.495313 C -1.041800 -0.224137 -0.284383 H -1.826394 -0.470510 -1.070874 H -1.475910 0.520888 0.424221 H -0.191477 0.177672 -0.797103 Methanol-30water-NPT-pos-1_00575 FINAL SINGLE POINT ENERGY -115.608004398609 Magnitude (Debye) : 1.68140 O -0.667168 -1.374274 0.417509 H -1.457587 -1.972964 0.498555 C -1.038530 -0.227208 -0.291414 H -1.813372 -0.482065 -1.059763 H -1.471323 0.515117 0.411562 H -0.176753 0.184757 -0.816447 Methanol-30water-NPT-pos-1_00576 FINAL SINGLE POINT ENERGY -115.608923412885 Magnitude (Debye) : 1.73147 O -0.657981 -1.376900 0.419009 H -1.451081 -1.957984 0.500851 C -1.036216 -0.229902 -0.298949 H -1.796270 -0.491316 -1.045114 H -1.464693 0.509153 0.394827 H -0.161163 0.192310 -0.834441 Methanol-30water-NPT-pos-1_00577 FINAL SINGLE POINT ENERGY -115.609036167519 Magnitude (Debye) : 1.77745 O -0.648988 -1.380015 0.420717 H -1.439049 -1.939722 0.502515 C -1.034045 -0.232152 -0.306918 H -1.779276 -0.499619 -1.031614 H -1.456801 0.504719 0.375904 H -0.149103 0.197889 -0.848435 Methanol-30water-NPT-pos-1_00578 FINAL SINGLE POINT ENERGY -115.608572241579 Magnitude (Debye) : 1.81252 O -0.639956 -1.383283 0.422530 H -1.425948 -1.922265 0.504195 C -1.031253 -0.233957 -0.315145 H -1.767225 -0.508710 -1.024459 H -1.448692 0.503722 0.357077 H -0.143365 0.199834 -0.856887 Methanol-30water-NPT-pos-1_00579 FINAL SINGLE POINT ENERGY -115.608655967532 Magnitude (Debye) : 1.83373 O -0.630620 -1.386345 0.424324 H -1.416982 -1.909919 0.506709 C -1.027353 -0.235408 -0.323428 H -1.763575 -0.519954 -1.027300 H -1.441360 0.507532 0.340300 H -0.144703 0.197476 -0.859637 Methanol-30water-NPT-pos-1_00580 FINAL SINGLE POINT ENERGY -115.609527107799 Magnitude (Debye) : 1.84165 O -0.620855 -1.388943 0.425976 H -1.415252 -1.905171 0.510695 C -1.022336 -0.236701 -0.331646 H -1.768383 -0.533456 -1.040260 H -1.435421 0.516288 0.326510 H -0.151753 0.191180 -0.857924 Methanol-30water-NPT-pos-1_00581 FINAL SINGLE POINT ENERGY -115.609798185206 Magnitude (Debye) : 1.83966 O -0.610816 -1.391005 0.427396 H -1.419528 -1.907317 0.516301 C -1.016686 -0.238115 -0.339752 H -1.778189 -0.547892 -1.059907 H -1.430922 0.528622 0.315352 H -0.161160 0.182295 -0.854253 Methanol-30water-NPT-pos-1_00582 FINAL SINGLE POINT ENERGY -115.608522475022 Magnitude (Debye) : 1.83320 O -0.600883 -1.392608 0.428523 H -1.425014 -1.913187 0.523167 C -1.011165 -0.239948 -0.347681 H -1.787949 -0.561221 -1.081194 H -1.427412 0.542047 0.305510 H -0.168185 0.172882 -0.851947 Methanol-30water-NPT-pos-1_00583 FINAL SINGLE POINT ENERGY -115.606777837869 Magnitude (Debye) : 1.82815 O -0.591471 -1.393861 0.429321 H -1.426224 -1.919136 0.530699 C -1.006496 -0.242437 -0.355322 H -1.793131 -0.571589 -1.099532 H -1.424182 0.553751 0.295363 H -0.168193 0.165013 -0.854178 Methanol-30water-NPT-pos-1_00584 FINAL SINGLE POINT ENERGY -115.606312313608 Magnitude (Debye) : 1.82890 O -0.582879 -1.394825 0.429760 H -1.419381 -1.922618 0.538372 C -1.003079 -0.245685 -0.362597 H -1.790846 -0.577859 -1.111898 H -1.420538 0.561389 0.283597 H -0.158851 0.159727 -0.862609 Methanol-30water-NPT-pos-1_00585 FINAL SINGLE POINT ENERGY -115.607408894154 Magnitude (Debye) : 1.83674 O -0.575214 -1.395476 0.429805 H -1.403482 -1.922855 0.545933 C -1.000838 -0.249627 -0.369535 H -1.780199 -0.579813 -1.117195 H -1.416007 0.563599 0.269579 H -0.141545 0.156380 -0.876555 Methanol-30water-NPT-pos-1_00586 FINAL SINGLE POINT ENERGY -115.608824055886 Magnitude (Debye) : 1.84943 O -0.568382 -1.395705 0.429414 H -1.380487 -1.920938 0.553517 C -0.999278 -0.254084 -0.376249 H -1.762358 -0.578203 -1.116325 H -1.410469 0.560253 0.253532 H -0.120624 0.153065 -0.893460 Methanol-30water-NPT-pos-1_00587 FINAL SINGLE POINT ENERGY -115.609243405295 Magnitude (Debye) : 1.86183 O -0.562112 -1.395340 0.428533 H -1.354893 -1.919527 0.561667 C -0.997669 -0.258858 -0.382824 H -1.740481 -0.574712 -1.112148 H -1.404214 0.552468 0.236512 H -0.101232 0.147669 -0.910204 Methanol-30water-NPT-pos-1_00588 FINAL SINGLE POINT ENERGY -115.608648569985 Magnitude (Debye) : 1.86762 O -0.556057 -1.394194 0.427107 H -1.332285 -1.921920 0.571189 C -0.995235 -0.263795 -0.389245 H -1.719287 -0.571743 -1.109075 H -1.397910 0.542372 0.220218 H -0.087468 0.138704 -0.924206 Methanol-30water-NPT-pos-1_00589 FINAL SINGLE POINT ENERGY -115.608326378999 Magnitude (Debye) : 1.86122 O -0.549952 -1.392172 0.425107 H -1.316696 -1.930307 0.582729 C -0.991337 -0.268831 -0.395417 H -1.703778 -0.571818 -1.111815 H -1.392436 0.532552 0.206550 H -0.081496 0.125647 -0.933961 Methanol-30water-NPT-pos-1_00590 FINAL SINGLE POINT ENERGY -115.609056689803 Magnitude (Debye) : 1.83927 O -0.543772 -1.389369 0.422565 H -1.308214 -1.944054 0.596205 C -0.985697 -0.274001 -0.401272 H -1.697076 -0.576569 -1.123165 H -1.388585 0.525212 0.196967 H -0.083305 0.108961 -0.939217 Methanol-30water-NPT-pos-1_00591 FINAL SINGLE POINT ENERGY -115.609912239415 Magnitude (Debye) : 1.80190 O -0.537714 -1.386065 0.419575 H -1.303252 -1.959680 0.610629 C -0.978546 -0.279434 -0.406863 H -1.698725 -0.585952 -1.142215 H -1.386705 0.521323 0.191855 H -0.090733 0.090019 -0.941002 Methanol-30water-NPT-pos-1_00592 FINAL SINGLE POINT ENERGY -115.609689078051 Magnitude (Debye) : 1.75365 O -0.532030 -1.382613 0.416270 H -1.297119 -1.972644 0.624543 C -0.970584 -0.285289 -0.412314 H -1.705137 -0.598430 -1.164779 H -1.386493 0.520270 0.190286 H -0.099748 0.070945 -0.941521 Methanol-30water-NPT-pos-1_00593 FINAL SINGLE POINT ENERGY -115.608606315844 Magnitude (Debye) : 1.70284 O -0.526886 -1.379315 0.412781 H -1.286438 -1.979288 0.636645 C -0.962726 -0.291687 -0.417703 H -1.711668 -0.611900 -1.185595 H -1.387074 0.520242 0.190350 H -0.105308 0.054233 -0.943690 Methanol-30water-NPT-pos-1_00594 FINAL SINGLE POINT ENERGY -115.607998441683 Magnitude (Debye) : 1.65900 O -0.522292 -1.376367 0.409213 H -1.270282 -1.977942 0.646221 C -0.955789 -0.298648 -0.423048 H -1.714421 -0.624538 -1.200311 H -1.387318 0.519082 0.189839 H -0.103144 0.042010 -0.950082 Methanol-30water-NPT-pos-1_00595 FINAL SINGLE POINT ENERGY -115.608551745460 Magnitude (Debye) : 1.62990 O -0.518089 -1.373832 0.405621 H -1.250365 -1.969270 0.653390 C -0.950222 -0.306058 -0.428400 H -1.711094 -0.635211 -1.206427 H -1.386198 0.515097 0.186884 H -0.091916 0.035155 -0.961562 Methanol-30water-NPT-pos-1_00596 FINAL SINGLE POINT ENERGY -115.609542474836 Magnitude (Debye) : 1.61954 O -0.513973 -1.371646 0.402010 H -1.230692 -1.956102 0.659182 C -0.945991 -0.313676 -0.433897 H -1.701204 -0.643612 -1.203546 H -1.383060 0.507560 0.180374 H -0.074044 0.032959 -0.976710 Methanol-30water-NPT-pos-1_00597 FINAL SINGLE POINT ENERGY -115.609993466896 Magnitude (Debye) : 1.62709 O -0.509565 -1.369671 0.398343 H -1.216458 -1.942475 0.665291 C -0.942672 -0.321195 -0.439718 H -1.686118 -0.650281 -1.193372 H -1.377777 0.496897 0.170134 H -0.054367 0.033631 -0.992620 Methanol-30water-NPT-pos-1_00598 FINAL SINGLE POINT ENERGY -115.609743247229 Magnitude (Debye) : 1.64693 O -0.504549 -1.367815 0.394595 H -1.211827 -1.931675 0.673294 C -0.939634 -0.328318 -0.445964 H -1.668978 -0.656579 -1.179570 H -1.370802 0.484620 0.156905 H -0.037910 0.035147 -1.006284 Methanol-30water-NPT-pos-1_00599 FINAL SINGLE POINT ENERGY -115.609124422399 Magnitude (Debye) : 1.67014 O -0.498836 -1.366162 0.390818 H -1.217498 -1.924140 0.683567 C -0.936205 -0.334805 -0.452611 H -1.654207 -0.664479 -1.167177 H -1.363087 0.473027 0.142147 H -0.028328 0.035863 -1.015590 Methanol-30water-NPT-pos-1_00600 FINAL SINGLE POINT ENERGY -115.608646284983 Magnitude (Debye) : 1.68751 O -0.492595 -1.364974 0.387161 H -1.230241 -1.917155 0.694898 C -0.931852 -0.340509 -0.459544 H -1.646153 -0.675942 -1.161111 H -1.355848 0.464602 0.127599 H -0.027259 0.034788 -1.019719 Methanol-30water-NPT-pos-1_00601 FINAL SINGLE POINT ENERGY -115.608806193303 Magnitude (Debye) : 1.69329 O -0.486134 -1.364557 0.383809 H -1.244928 -1.906756 0.705230 C -0.926373 -0.345405 -0.466675 H -1.646966 -0.691905 -1.163961 H -1.350202 0.461175 0.114675 H -0.034168 0.031703 -1.019248 Methanol-30water-NPT-pos-1_00602 FINAL SINGLE POINT ENERGY -115.609354367498 Magnitude (Debye) : 1.68775 O -0.479752 -1.365126 0.380912 H -1.256986 -1.889868 0.712772 C -0.920047 -0.349606 -0.474004 H -1.655211 -0.711528 -1.174631 H -1.346798 0.463165 0.103919 H -0.046393 0.027210 -1.016121 Methanol-30water-NPT-pos-1_00603 FINAL SINGLE POINT ENERGY -115.609552742520 Magnitude (Debye) : 1.67709 O -0.473647 -1.366743 0.378532 H -1.263796 -1.865362 0.716715 C -0.913555 -0.353315 -0.481555 H -1.666648 -0.732492 -1.189207 H -1.345622 0.469340 0.094841 H -0.059472 0.022694 -1.013438 Methanol-30water-NPT-pos-1_00604 FINAL SINGLE POINT ENERGY -115.609267338853 Magnitude (Debye) : 1.67082 O -0.467889 -1.369310 0.376636 H -1.265192 -1.834209 0.717510 C -0.907721 -0.356747 -0.489279 H -1.676347 -0.752040 -1.203108 H -1.346078 0.477278 0.086231 H -0.068179 0.019969 -1.014776 Methanol-30water-NPT-pos-1_00605 FINAL SINGLE POINT ENERGY -115.609034758511 Magnitude (Debye) : 1.67801 O -0.462406 -1.372599 0.375087 H -1.263451 -1.799110 0.716869 C -0.903187 -0.360050 -0.497082 H -1.680394 -0.767893 -1.212759 H -1.347253 0.484228 0.076720 H -0.068533 0.020430 -1.022869 Methanol-30water-NPT-pos-1_00606 FINAL SINGLE POINT ENERGY -115.609220311525 Magnitude (Debye) : 1.70419 O -0.457020 -1.376309 0.373681 H -1.262601 -1.763632 0.717409 C -0.900158 -0.363238 -0.504929 H -1.676664 -0.778727 -1.216312 H -1.348224 0.487912 0.065264 H -0.059907 0.024079 -1.038212 Methanol-30water-NPT-pos-1_00607 FINAL SINGLE POINT ENERGY -115.609558523191 Magnitude (Debye) : 1.74925 O -0.451561 -1.380156 0.372205 H -1.266589 -1.730872 0.721755 C -0.898342 -0.366198 -0.512882 H -1.665046 -0.784352 -1.213832 H -1.348304 0.487047 0.051437 H -0.045373 0.029289 -1.058784 Methanol-30water-NPT-pos-1_00608 FINAL SINGLE POINT ENERGY -115.609440593968 Magnitude (Debye) : 1.80684 O -0.446019 -1.383972 0.370527 H -1.276702 -1.702206 0.731302 C -0.897102 -0.368755 -0.521029 H -1.647481 -0.785768 -1.207282 H -1.347204 0.481576 0.035544 H -0.029908 0.033601 -1.081153 Methanol-30water-NPT-pos-1_00609 FINAL SINGLE POINT ENERGY -115.608335260791 Magnitude (Debye) : 1.86608 O -0.440625 -1.387707 0.368643 H -1.290299 -1.677112 0.745518 C -0.895645 -0.370762 -0.529375 H -1.627758 -0.785114 -1.200307 H -1.345097 0.472645 0.018597 H -0.018157 0.034763 -1.101923 Methanol-30water-NPT-pos-1_00610 FINAL SINGLE POINT ENERGY -115.606667760265 Magnitude (Debye) : 1.91508 O -0.435754 -1.391363 0.366638 H -1.302235 -1.654180 0.762467 C -0.893200 -0.372150 -0.537813 H -1.610746 -0.785253 -1.197484 H -1.342576 0.462339 0.002130 H -0.013090 0.031367 -1.118639 Methanol-30water-NPT-pos-1_00611 FINAL SINGLE POINT ENERGY -115.605801304608 Magnitude (Debye) : 1.94491 O -0.431757 -1.394927 0.364610 H -1.307481 -1.632229 0.779961 C -0.889216 -0.372988 -0.546189 H -1.600668 -0.788771 -1.202671 H -1.340481 0.453126 -0.012172 H -0.015538 0.023059 -1.130167 Methanol-30water-NPT-pos-1_00612 FINAL SINGLE POINT ENERGY -115.606447112936 Magnitude (Debye) : 1.95201 O -0.428849 -1.398346 0.362616 H -1.302985 -1.610820 0.796492 C -0.883576 -0.373527 -0.554422 H -1.598953 -0.796643 -1.216961 H -1.339583 0.447043 -0.023013 H -0.024125 0.010544 -1.136821 Methanol-30water-NPT-pos-1_00613 FINAL SINGLE POINT ENERGY -115.607650292930 Magnitude (Debye) : 1.93869 O -0.427060 -1.401525 0.360629 H -1.288455 -1.590261 0.811737 C -0.876684 -0.374174 -0.562518 H -1.603456 -0.807655 -1.237928 H -1.340178 0.444910 -0.030001 H -0.035394 -0.004518 -1.140357 Methanol-30water-NPT-pos-1_00614 FINAL SINGLE POINT ENERGY -115.608057538851 Magnitude (Debye) : 1.91191 O -0.426231 -1.404343 0.358527 H -1.266423 -1.571376 0.826787 C -0.869326 -0.375376 -0.570467 H -1.609864 -0.819190 -1.260981 H -1.341836 0.446021 -0.033846 H -0.044332 -0.019769 -1.143684 Methanol-30water-NPT-pos-1_00615 FINAL SINGLE POINT ENERGY -115.607650646559 Magnitude (Debye) : 1.88064 O -0.426050 -1.406673 0.356102 H -1.241641 -1.555165 0.844019 C -0.862369 -0.377486 -0.578171 H -1.613808 -0.828534 -1.281460 H -1.343463 0.448541 -0.036107 H -0.045765 -0.032798 -1.149943 Methanol-30water-NPT-pos-1_00616 FINAL SINGLE POINT ENERGY -115.607556289517 Magnitude (Debye) : 1.85289 O -0.426160 -1.408425 0.353118 H -1.219369 -1.542337 0.866298 C -0.856442 -0.380671 -0.585518 H -1.612230 -0.833762 -1.296028 H -1.343664 0.450330 -0.038636 H -0.036619 -0.042122 -1.160919 Methanol-30water-NPT-pos-1_00617 FINAL SINGLE POINT ENERGY -115.608316568434 Magnitude (Debye) : 1.83356 O -0.426329 -1.409576 0.349423 H -1.202692 -1.532843 0.895322 C -0.851721 -0.384888 -0.592497 H -1.603870 -0.834086 -1.303225 H -1.341172 0.449727 -0.043037 H -0.017676 -0.047895 -1.175770 Methanol-30water-NPT-pos-1_00618 FINAL SINGLE POINT ENERGY -115.609025911743 Magnitude (Debye) : 1.82335 O -0.426566 -1.410186 0.345053 H -1.190707 -1.525723 0.930016 C -0.847930 -0.389925 -0.599201 H -1.589368 -0.829932 -1.303585 H -1.335174 0.446014 -0.050296 H 0.006894 -0.051669 -1.191357 Methanol-30water-NPT-pos-1_00619 FINAL SINGLE POINT ENERGY -115.608669793658 Magnitude (Debye) : 1.81843 O -0.427057 -1.410361 0.340231 H -1.179468 -1.519470 0.966599 C -0.844502 -0.395494 -0.605707 H -1.571208 -0.822895 -1.299572 H -1.325477 0.439578 -0.060612 H 0.031734 -0.055456 -1.203842 Methanol-30water-NPT-pos-1_00620 FINAL SINGLE POINT ENERGY -115.607455181347 Magnitude (Debye) : 1.81183 O -0.428006 -1.410233 0.335259 H -1.164659 -1.512577 1.000325 C -0.840770 -0.401304 -0.611983 H -1.553391 -0.815528 -1.295251 H -1.312554 0.431830 -0.073406 H 0.052327 -0.060934 -1.210177 Methanol-30water-NPT-pos-1_00621 FINAL SINGLE POINT ENERGY -115.606695112826 Magnitude (Debye) : 1.79650 O -0.429514 -1.409935 0.330404 H -1.143622 -1.503915 1.027336 C -0.836133 -0.407128 -0.617904 H -1.540441 -0.810696 -1.295266 H -1.297442 0.424909 -0.087493 H 0.066001 -0.069082 -1.208824 Methanol-30water-NPT-pos-1_00622 FINAL SINGLE POINT ENERGY -115.607452725838 Magnitude (Debye) : 1.76852 O -0.431538 -1.409588 0.325820 H -1.116060 -1.492870 1.045806 C -0.830249 -0.412867 -0.623352 H -1.535512 -0.810418 -1.302940 H -1.281505 0.421124 -0.101453 H 0.072227 -0.080118 -1.199922 Methanol-30water-NPT-pos-1_00623 FINAL SINGLE POINT ENERGY -115.609187148947 Magnitude (Debye) : 1.72895 O -0.433898 -1.409295 0.321515 H -1.083980 -1.479290 1.056441 C -0.823202 -0.418575 -0.628327 H -1.538577 -0.814802 -1.318439 H -1.266048 0.422175 -0.114136 H 0.072641 -0.093509 -1.185246 Methanol-30water-NPT-pos-1_00624 FINAL SINGLE POINT ENERGY -115.610168838798 Magnitude (Debye) : 1.68381 O -0.436314 -1.409144 0.317349 H -1.051229 -1.463343 1.062464 C -0.815522 -0.424405 -0.632929 H -1.546382 -0.822074 -1.338695 H -1.251937 0.428449 -0.125108 H 0.070888 -0.108039 -1.168001 Methanol-30water-NPT-pos-1_00625 FINAL SINGLE POINT ENERGY -115.609636443490 Magnitude (Debye) : 1.64194 O -0.438475 -1.409221 0.313091 H -1.022420 -1.445293 1.068721 C -0.808006 -0.430485 -0.637254 H -1.554221 -0.829642 -1.359157 H -1.239393 0.438778 -0.134771 H 0.071953 -0.122027 -1.152272 Methanol-30water-NPT-pos-1_00626 FINAL SINGLE POINT ENERGY -115.608655943520 Magnitude (Debye) : 1.61181 O -0.440152 -1.409626 0.308558 H -1.001119 -1.425276 1.079461 C -0.801415 -0.436819 -0.641356 H -1.557871 -0.835219 -1.375720 H -1.228083 0.450852 -0.144112 H 0.080492 -0.133888 -1.141867 Methanol-30water-NPT-pos-1_00627 FINAL SINGLE POINT ENERGY -115.608258311717 Magnitude (Debye) : 1.59896 O -0.441303 -1.410467 0.303779 H -0.988087 -1.403253 1.095609 C -0.796181 -0.443244 -0.645308 H -1.554660 -0.837409 -1.385812 H -1.217377 0.462002 -0.154251 H 0.098445 -0.142930 -1.138827 Methanol-30water-NPT-pos-1_00628 FINAL SINGLE POINT ENERGY -115.608091412754 Magnitude (Debye) : 1.60457 O -0.442073 -1.411822 0.299043 H -0.981190 -1.379280 1.113984 C -0.792235 -0.449441 -0.649256 H -1.543826 -0.835881 -1.388764 H -1.206631 0.469954 -0.166043 H 0.123692 -0.149756 -1.142702 Methanol-30water-NPT-pos-1_00629 FINAL SINGLE POINT ENERGY -115.607444711420 Magnitude (Debye) : 1.62525 O -0.442681 -1.413723 0.294761 H -0.977056 -1.353806 1.129337 C -0.789083 -0.455029 -0.653371 H -1.526587 -0.831380 -1.385876 H -1.195406 0.473339 -0.179826 H 0.151149 -0.155847 -1.151242 Methanol-30water-NPT-pos-1_00630 FINAL SINGLE POINT ENERGY -115.606413681683 Magnitude (Debye) : 1.65432 O -0.443312 -1.416158 0.291300 H -0.972827 -1.327697 1.137081 C -0.786006 -0.459658 -0.657751 H -1.506019 -0.825631 -1.380300 H -1.183611 0.471948 -0.195316 H 0.175192 -0.162748 -1.161754 Methanol-30water-NPT-pos-1_00631 FINAL SINGLE POINT ENERGY -115.605774977539 Magnitude (Debye) : 1.68420 O -0.444068 -1.419086 0.288868 H -0.967001 -1.301995 1.134899 C -0.782253 -0.463096 -0.662378 H -1.486517 -0.821042 -1.376489 H -1.171563 0.466774 -0.211626 H 0.191518 -0.171517 -1.172067 Methanol-30water-NPT-pos-1_00632 FINAL SINGLE POINT ENERGY -115.606308030857 Magnitude (Debye) : 1.70897 O -0.444951 -1.422449 0.287481 H -0.959601 -1.277588 1.123267 C -0.777208 -0.465277 -0.667178 H -1.472440 -0.819978 -1.378798 H -1.159954 0.459811 -0.227403 H 0.197950 -0.182553 -1.180918 Methanol-30water-NPT-pos-1_00633 FINAL SINGLE POINT ENERGY -115.607944612509 Magnitude (Debye) : 1.72640 O -0.445872 -1.426196 0.286962 H -0.952086 -1.254921 1.105353 C -0.770582 -0.466351 -0.672161 H -1.466146 -0.823717 -1.389402 H -1.149713 0.453539 -0.241134 H 0.194604 -0.195628 -1.188048 Methanol-30water-NPT-pos-1_00634 FINAL SINGLE POINT ENERGY -115.609520466039 Magnitude (Debye) : 1.73832 O -0.446682 -1.430295 0.286986 H -0.947029 -1.233864 1.086320 C -0.762534 -0.466670 -0.677493 H -1.466771 -0.831764 -1.406947 H -1.141729 0.450131 -0.251575 H 0.183852 -0.209954 -1.194225 Methanol-30water-NPT-pos-1_00635 FINAL SINGLE POINT ENERGY -115.609988676710 Magnitude (Debye) : 1.74877 O -0.447225 -1.434726 0.287189 H -0.947212 -1.213909 1.071589 C -0.753633 -0.466676 -0.683401 H -1.470956 -0.842170 -1.427301 H -1.136475 0.450584 -0.258184 H 0.170096 -0.224281 -1.201200 Methanol-30water-NPT-pos-1_00636 FINAL SINGLE POINT ENERGY -115.609369225927 Magnitude (Debye) : 1.76129 O -0.447431 -1.439435 0.287333 H -0.954140 -1.194832 1.064245 C -0.744669 -0.466763 -0.690007 H -1.474726 -0.852520 -1.445612 H -1.133721 0.454268 -0.261349 H 0.159009 -0.237106 -1.211366 Methanol-30water-NPT-pos-1_00637 FINAL SINGLE POINT ENERGY -115.608347834446 Magnitude (Debye) : 1.77745 O -0.447373 -1.444280 0.287411 H -0.966958 -1.177387 1.063360 C -0.736384 -0.467183 -0.697268 H -1.474962 -0.860774 -1.458008 H -1.132510 0.459204 -0.262255 H 0.155796 -0.247107 -1.226855 Methanol-30water-NPT-pos-1_00638 FINAL SINGLE POINT ENERGY -115.607536820234 Magnitude (Debye) : 1.79737 O -0.447233 -1.449037 0.287588 H -0.982872 -1.163304 1.064938 C -0.729216 -0.468024 -0.705061 H -1.470044 -0.865705 -1.462390 H -1.131435 0.462911 -0.262489 H 0.162861 -0.253697 -1.248199 Methanol-30water-NPT-pos-1_00639 FINAL SINGLE POINT ENERGY -115.607081210952 Magnitude (Debye) : 1.82059 O -0.447207 -1.453460 0.288052 H -0.998628 -1.154551 1.064439 C -0.723151 -0.469248 -0.713280 H -1.460001 -0.867045 -1.458656 H -1.129042 0.463310 -0.263572 H 0.178579 -0.257281 -1.273542 Methanol-30water-NPT-pos-1_00640 FINAL SINGLE POINT ENERGY -115.606784923988 Magnitude (Debye) : 1.84592 O -0.447424 -1.457345 0.288897 H -1.011783 -1.152513 1.058771 C -0.717788 -0.470745 -0.721838 H -1.446510 -0.865528 -1.448672 H -1.124184 0.459333 -0.266593 H 0.198401 -0.258972 -1.299266 Methanol-30water-NPT-pos-1_00641 FINAL SINGLE POINT ENERGY -115.606510173361 Magnitude (Debye) : 1.87079 O -0.447908 -1.460576 0.290079 H -1.021348 -1.157517 1.047112 C -0.712520 -0.472397 -0.730589 H -1.432728 -0.862818 -1.436037 H -1.116247 0.451181 -0.271985 H 0.217154 -0.260071 -1.321452 Methanol-30water-NPT-pos-1_00642 FINAL SINGLE POINT ENERGY -115.606346265346 Magnitude (Debye) : 1.89153 O -0.448568 -1.463133 0.291413 H -1.028002 -1.168692 1.030984 C -0.706711 -0.474129 -0.739305 H -1.422684 -0.861166 -1.425338 H -1.105247 0.440302 -0.279476 H 0.230792 -0.261698 -1.337067 Methanol-30water-NPT-pos-1_00643 FINAL SINGLE POINT ENERGY -115.606601483163 Magnitude (Debye) : 1.90474 O -0.449215 -1.465095 0.292608 H -1.034015 -1.184157 1.013847 C -0.699886 -0.475963 -0.747752 H -1.419885 -0.862609 -1.420641 H -1.091808 0.429110 -0.288192 H 0.237183 -0.264654 -1.344529 Methanol-30water-NPT-pos-1_00644 FINAL SINGLE POINT ENERGY -115.607378335161 Magnitude (Debye) : 1.90846 O -0.449607 -1.466600 0.293332 H -1.042605 -1.201570 0.999995 C -0.691908 -0.478069 -0.755800 H -1.425456 -0.867908 -1.423641 H -1.076980 0.420405 -0.296958 H 0.236351 -0.269383 -1.343897 Methanol-30water-NPT-pos-1_00645 FINAL SINGLE POINT ENERGY -115.608139328597 Magnitude (Debye) : 1.90243 O -0.449541 -1.467774 0.293340 H -1.056453 -1.218999 0.992573 C -0.683091 -0.480747 -0.763437 H -1.437257 -0.876037 -1.432909 H -1.061896 0.416513 -0.304764 H 0.230557 -0.275935 -1.336878 Methanol-30water-NPT-pos-1_00646 FINAL SINGLE POINT ENERGY -115.607997257848 Magnitude (Debye) : 1.88814 O -0.448963 -1.468662 0.292583 H -1.075943 -1.235636 0.991644 C -0.674125 -0.484304 -0.770648 H -1.450885 -0.884739 -1.444954 H -1.047342 0.418410 -0.311223 H 0.224154 -0.283943 -1.326662 Methanol-30water-NPT-pos-1_00647 FINAL SINGLE POINT ENERGY -115.606765471481 Magnitude (Debye) : 1.86857 O -0.447988 -1.469227 0.291220 H -1.098722 -1.251727 0.994066 C -0.665868 -0.488928 -0.777302 H -1.461609 -0.891606 -1.456038 H -1.033497 0.425320 -0.316785 H 0.222736 -0.292740 -1.317279 Methanol-30water-NPT-pos-1_00648 FINAL SINGLE POINT ENERGY -115.605547881382 Magnitude (Debye) : 1.84761 O -0.446828 -1.469407 0.289507 H -1.120956 -1.267840 0.995317 C -0.659059 -0.494616 -0.783184 H -1.465843 -0.894881 -1.463451 H -1.019971 0.435064 -0.322542 H 0.231073 -0.301737 -1.312232 Methanol-30water-NPT-pos-1_00649 FINAL SINGLE POINT ENERGY -115.605485760045 Magnitude (Debye) : 1.82913 O -0.445679 -1.469170 0.287670 H -1.139038 -1.284190 0.991577 C -0.654012 -0.501176 -0.788144 H -1.461813 -0.893820 -1.466030 H -1.006081 0.444902 -0.329781 H 0.250448 -0.310960 -1.312839 Methanol-30water-NPT-pos-1_00650 FINAL SINGLE POINT ENERGY -115.606465500735 Magnitude (Debye) : 1.81592 O -0.444654 -1.468531 0.285832 H -1.150724 -1.300400 0.980872 C -0.650491 -0.508266 -0.792170 H -1.449770 -0.888774 -1.464280 H -0.991158 0.452387 -0.339524 H 0.277617 -0.321215 -1.317709 Methanol-30water-NPT-pos-1_00651 FINAL SINGLE POINT ENERGY -115.607553699621 Magnitude (Debye) : 1.80850 O -0.443754 -1.467555 0.284003 H -1.155659 -1.315560 0.963416 C -0.647828 -0.515481 -0.795330 H -1.431992 -0.881142 -1.460315 H -0.974788 0.455945 -0.352236 H 0.306556 -0.333682 -1.323876 Methanol-30water-NPT-pos-1_00652 FINAL SINGLE POINT ENERGY -115.608104415221 Magnitude (Debye) : 1.80472 O -0.442860 -1.466357 0.282082 H -1.155564 -1.328443 0.941520 C -0.645173 -0.522443 -0.797675 H -1.412471 -0.873154 -1.457568 H -0.956940 0.455184 -0.367708 H 0.331194 -0.349346 -1.328410 Methanol-30water-NPT-pos-1_00653 FINAL SINGLE POINT ENERGY -115.608337414034 Magnitude (Debye) : 1.80078 O -0.441753 -1.465090 0.279893 H -1.153990 -1.337768 0.919132 C -0.641726 -0.528885 -0.799229 H -1.395881 -0.867319 -1.459907 H -0.938010 0.450951 -0.385088 H 0.347231 -0.368680 -1.329396 Methanol-30water-NPT-pos-1_00654 FINAL SINGLE POINT ENERGY -115.609032626687 Magnitude (Debye) : 1.79301 O -0.440188 -1.463906 0.277251 H -1.155188 -1.342497 0.900649 C -0.636951 -0.534721 -0.800075 H -1.385666 -0.865488 -1.469971 H -0.918759 0.445155 -0.403060 H 0.352838 -0.391598 -1.326249 Methanol-30water-NPT-pos-1_00655 FINAL SINGLE POINT ENERGY -115.610285149272 Magnitude (Debye) : 1.77934 O -0.438015 -1.462918 0.274079 H -1.161972 -1.342110 0.888990 C -0.630745 -0.540069 -0.800437 H -1.382251 -0.868023 -1.487515 H -0.900159 0.440282 -0.420142 H 0.348815 -0.417509 -1.319744 Methanol-30water-NPT-pos-1_00656 FINAL SINGLE POINT ENERGY -115.610978228196 Magnitude (Debye) : 1.76015 O -0.435304 -1.462179 0.270491 H -1.173795 -1.336761 0.884086 C -0.623461 -0.545182 -0.800661 H -1.383002 -0.873784 -1.509254 H -0.883142 0.438585 -0.435075 H 0.338534 -0.445424 -1.311967 Methanol-30water-NPT-pos-1_00657 FINAL SINGLE POINT ENERGY -115.610175493446 Magnitude (Debye) : 1.73842 O -0.432327 -1.461688 0.266767 H -1.186923 -1.327192 0.883233 C -0.615761 -0.550307 -0.801074 H -1.383964 -0.880905 -1.530400 H -0.868297 0.441186 -0.447192 H 0.327495 -0.474119 -1.306070 Methanol-30water-NPT-pos-1_00658 FINAL SINGLE POINT ENERGY -115.608564479629 Magnitude (Debye) : 1.71871 O -0.429431 -1.461426 0.263241 H -1.196527 -1.314416 0.882925 C -0.608373 -0.555553 -0.801881 H -1.381726 -0.887631 -1.546493 H -0.855648 0.447532 -0.456568 H 0.321936 -0.502367 -1.305542 Methanol-30water-NPT-pos-1_00659 FINAL SINGLE POINT ENERGY -115.607698767860 Magnitude (Debye) : 1.70548 O -0.426904 -1.461369 0.260188 H -1.198761 -1.299407 0.880514 C -0.601804 -0.560848 -0.803204 H -1.374406 -0.892784 -1.554526 H -0.844643 0.455595 -0.463893 H 0.326268 -0.529177 -1.312799 Methanol-30water-NPT-pos-1_00660 FINAL SINGLE POINT ENERGY -115.608105843437 Magnitude (Debye) : 1.70191 O -0.424900 -1.461512 0.257770 H -1.191870 -1.282899 0.875010 C -0.596108 -0.565989 -0.805176 H -1.361918 -0.895929 -1.553409 H -0.834346 0.462676 -0.470138 H 0.340662 -0.553847 -1.327825 Methanol-30water-NPT-pos-1_00661 FINAL SINGLE POINT ENERGY -115.608831138414 Magnitude (Debye) : 1.70884 O -0.423416 -1.461877 0.256018 H -1.176517 -1.265231 0.867286 C -0.590877 -0.570737 -0.807968 H -1.345960 -0.897412 -1.544089 H -0.823722 0.466347 -0.476210 H 0.361052 -0.575823 -1.348099 Methanol-30water-NPT-pos-1_00662 FINAL SINGLE POINT ENERGY -115.608798404873 Magnitude (Debye) : 1.72424 O -0.422299 -1.462521 0.254845 H -1.155590 -1.246251 0.859943 C -0.585428 -0.574889 -0.811705 H -1.329841 -0.898309 -1.529448 H -0.811904 0.465152 -0.482714 H 0.381522 -0.594590 -1.369912 Methanol-30water-NPT-pos-1_00663 FINAL SINGLE POINT ENERGY -115.608026780655 Magnitude (Debye) : 1.74401 O -0.421296 -1.463524 0.254073 H -1.133351 -1.225325 0.856678 C -0.579041 -0.578326 -0.816387 H -1.317937 -0.900208 -1.513721 H -0.798360 0.458961 -0.489837 H 0.396819 -0.609724 -1.389835 Methanol-30water-NPT-pos-1_00664 FINAL SINGLE POINT ENERGY -115.607642982164 Magnitude (Debye) : 1.76374 O -0.420158 -1.464944 0.253518 H -1.113655 -1.201662 0.860866 C -0.571156 -0.581050 -0.821912 H -1.314383 -0.904626 -1.501119 H -0.782959 0.449018 -0.497358 H 0.403655 -0.621018 -1.405557 Methanol-30water-NPT-pos-1_00665 FINAL SINGLE POINT ENERGY -115.608294690863 Magnitude (Debye) : 1.78003 O -0.418779 -1.466768 0.253103 H -1.097824 -1.175053 0.873686 C -0.561562 -0.583229 -0.828187 H -1.321149 -0.912161 -1.493904 H -0.765968 0.437689 -0.504733 H 0.401108 -0.628578 -1.416205 Methanol-30water-NPT-pos-1_00666 FINAL SINGLE POINT ENERGY -115.609040409775 Magnitude (Debye) : 1.79127 O -0.417250 -1.468879 0.252908 H -1.083882 -1.146489 0.893213 C -0.550519 -0.585196 -0.835194 H -1.336748 -0.921914 -1.491289 H -0.747956 0.427877 -0.511285 H 0.390677 -0.632884 -1.422454 Methanol-30water-NPT-pos-1_00667 FINAL SINGLE POINT ENERGY -115.608614985617 Magnitude (Debye) : 1.79786 O -0.415774 -1.471087 0.253119 H -1.067972 -1.117983 0.915379 C -0.538712 -0.587338 -0.842920 H -1.356850 -0.931783 -1.490219 H -0.729595 0.422113 -0.516464 H 0.376214 -0.634791 -1.426531 Methanol-30water-NPT-pos-1_00668 FINAL SINGLE POINT ENERGY -115.607103507320 Magnitude (Debye) : 1.80147 O -0.414539 -1.473185 0.253918 H -1.046492 -1.091755 0.935862 C -0.527073 -0.589946 -0.851208 H -1.376211 -0.939365 -1.487205 H -0.711397 0.421589 -0.520125 H 0.363409 -0.635441 -1.431936 Methanol-30water-NPT-pos-1_00669 FINAL SINGLE POINT ENERGY -115.605940561353 Magnitude (Debye) : 1.80395 O -0.413632 -1.475006 0.255392 H -1.017402 -1.069456 0.951573 C -0.516518 -0.593111 -0.859738 H -1.390418 -0.942745 -1.479753 H -0.693513 0.425672 -0.522673 H 0.358207 -0.636073 -1.442445 Methanol-30water-NPT-pos-1_00670 FINAL SINGLE POINT ENERGY -115.606274836341 Magnitude (Debye) : 1.80712 O -0.413017 -1.476459 0.257499 H -0.980627 -1.051671 0.961410 C -0.507643 -0.596734 -0.868149 H -1.396832 -0.940900 -1.466967 H -0.675704 0.432213 -0.524979 H 0.364048 -0.637757 -1.460270 Methanol-30water-NPT-pos-1_00671 FINAL SINGLE POINT ENERGY -115.607465327199 Magnitude (Debye) : 1.81313 O -0.412547 -1.477551 0.260057 H -0.937947 -1.037638 0.966539 C -0.500504 -0.600605 -0.876206 H -1.394974 -0.933823 -1.449650 H -0.657482 0.438448 -0.528096 H 0.379736 -0.641219 -1.484519 Methanol-30water-NPT-pos-1_00672 FINAL SINGLE POINT ENERGY -115.607848032213 Magnitude (Debye) : 1.82374 O -0.411989 -1.478375 0.262749 H -0.892515 -1.025237 0.970239 C -0.494636 -0.604474 -0.883801 H -1.386686 -0.922500 -1.430177 H -0.638301 0.441938 -0.532935 H 0.400146 -0.646862 -1.511546 Methanol-30water-NPT-pos-1_00673 FINAL SINGLE POINT ENERGY -115.606851960420 Magnitude (Debye) : 1.83907 O -0.411097 -1.479072 0.265199 H -0.847796 -1.011548 0.976893 C -0.489279 -0.608105 -0.890848 H -1.375987 -0.908751 -1.412130 H -0.617727 0.441234 -0.540014 H 0.419003 -0.654905 -1.536819 Methanol-30water-NPT-pos-1_00674 FINAL SINGLE POINT ENERGY -115.605546289419 Magnitude (Debye) : 1.85716 O -0.409708 -1.479739 0.267098 H -0.806014 -0.994242 0.989796 C -0.483634 -0.611333 -0.897202 H -1.368162 -0.894791 -1.399487 H -0.595524 0.436191 -0.549349 H 0.431267 -0.665493 -1.556607 Methanol-30water-NPT-pos-1_00675 FINAL SINGLE POINT ENERGY -115.605127051805 Magnitude (Debye) : 1.87454 O -0.407819 -1.480334 0.268356 H -0.767095 -0.973182 1.008839 C -0.477127 -0.614128 -0.902709 H -1.367641 -0.882437 -1.395218 H -0.571696 0.427999 -0.560453 H 0.434182 -0.678783 -1.568783 Methanol-30water-NPT-pos-1_00676 FINAL SINGLE POINT ENERGY -115.605494591580 Magnitude (Debye) : 1.88735 O -0.405554 -1.480670 0.269121 H -0.729193 -0.950654 1.030269 C -0.469632 -0.616638 -0.907300 H -1.375450 -0.872315 -1.399833 H -0.546466 0.418924 -0.572456 H 0.427502 -0.694992 -1.573029 Methanol-30water-NPT-pos-1_00677 FINAL SINGLE POINT ENERGY -115.605739352967 Magnitude (Debye) : 1.89253 O -0.403071 -1.480496 0.269644 H -0.690248 -0.930001 1.048820 C -0.461537 -0.619138 -0.911004 H -1.388455 -0.863764 -1.411084 H -0.520208 0.411711 -0.584326 H 0.413438 -0.714445 -1.570858 Methanol-30water-NPT-pos-1_00678 FINAL SINGLE POINT ENERGY -115.605513867598 Magnitude (Debye) : 1.88876 O -0.400490 -1.479612 0.270141 H -0.649051 -0.914003 1.060124 C -0.453577 -0.621899 -0.913852 H -1.401219 -0.855494 -1.425117 H -0.493319 0.408691 -0.595186 H 0.396393 -0.737615 -1.565471 Methanol-30water-NPT-pos-1_00679 FINAL SINGLE POINT ENERGY -115.605465512108 Magnitude (Debye) : 1.87647 O -0.397877 -1.477925 0.270708 H -0.605508 -0.903949 1.062100 C -0.446564 -0.625046 -0.915789 H -1.408610 -0.846340 -1.438010 H -0.466088 0.410832 -0.604621 H 0.382065 -0.765097 -1.561145 Methanol-30water-NPT-pos-1_00680 FINAL SINGLE POINT ENERGY -115.606419822001 Magnitude (Debye) : 1.85766 O -0.395243 -1.475480 0.271294 H -0.560431 -0.899283 1.055432 C -0.441095 -0.628511 -0.916715 H -1.407434 -0.835637 -1.446806 H -0.438629 0.417272 -0.612829 H 0.375457 -0.797371 -1.561727 Methanol-30water-NPT-pos-1_00681 FINAL SINGLE POINT ENERGY -115.608110211972 Magnitude (Debye) : 1.83568 O -0.392572 -1.472443 0.271699 H -0.515141 -0.897620 1.043538 C -0.437305 -0.632098 -0.916621 H -1.397032 -0.823300 -1.449990 H -0.410909 0.425623 -0.620498 H 0.378336 -0.834264 -1.568611 Methanol-30water-NPT-pos-1_00682 FINAL SINGLE POINT ENERGY -115.609211413372 Magnitude (Debye) : 1.81476 O -0.389839 -1.469063 0.271623 H -0.470951 -0.895293 1.031776 C -0.434771 -0.635601 -0.915661 H -1.379365 -0.809760 -1.447665 H -0.382816 0.432885 -0.628486 H 0.388274 -0.874465 -1.579881 Methanol-30water-NPT-pos-1_00683 FINAL SINGLE POINT ENERGY -115.609002305435 Magnitude (Debye) : 1.79876 O -0.387043 -1.465570 0.270798 H -0.428579 -0.888789 1.025359 C -0.432670 -0.638890 -0.914071 H -1.358790 -0.795856 -1.441508 H -0.354233 0.436419 -0.637506 H 0.400297 -0.915642 -1.591578 Methanol-30water-NPT-pos-1_00684 FINAL SINGLE POINT ENERGY -115.607947590432 Magnitude (Debye) : 1.78965 O -0.384221 -1.462054 0.269172 H -0.388020 -0.876851 1.026418 C -0.430050 -0.641924 -0.912050 H -1.341261 -0.782610 -1.434341 H -0.325072 0.434640 -0.647920 H 0.409397 -0.955116 -1.599758 Methanol-30water-NPT-pos-1_00685 FINAL SINGLE POINT ENERGY -115.606946263713 Magnitude (Debye) : 1.78650 O -0.381421 -1.458406 0.266996 H -0.349023 -0.861444 1.032674 C -0.426113 -0.644756 -0.909744 H -1.332452 -0.770859 -1.429015 H -0.295260 0.427349 -0.659684 H 0.412069 -0.990547 -1.601808 Methanol-30water-NPT-pos-1_00686 FINAL SINGLE POINT ENERGY -115.606673439329 Magnitude (Debye) : 1.78581 O -0.378670 -1.454410 0.264714 H -0.311669 -0.846475 1.039173 C -0.420467 -0.647523 -0.907345 H -1.335120 -0.760865 -1.426814 H -0.264729 0.415751 -0.672386 H 0.406760 -1.020368 -1.596877 Methanol-30water-NPT-pos-1_00687 FINAL SINGLE POINT ENERGY -115.607074690762 Magnitude (Debye) : 1.78339 O -0.375969 -1.449874 0.262781 H -0.276476 -0.835629 1.041173 C -0.413253 -0.650418 -0.905147 H -1.347555 -0.752196 -1.426540 H -0.233412 0.402177 -0.685364 H 0.393853 -1.044025 -1.585895 Methanol-30water-NPT-pos-1_00688 FINAL SINGLE POINT ENERGY -115.607582830179 Magnitude (Debye) : 1.77634 O -0.373306 -1.444721 0.261539 H -0.244124 -0.830969 1.036013 C -0.405042 -0.653602 -0.903479 H -1.364669 -0.744008 -1.425225 H -0.201263 0.389478 -0.697873 H 0.375560 -1.062122 -1.571502 Methanol-30water-NPT-pos-1_00689 FINAL SINGLE POINT ENERGY -115.607751956308 Magnitude (Debye) : 1.76352 O -0.370681 -1.439021 0.261165 H -0.215103 -0.832449 1.023798 C -0.396605 -0.657107 -0.902564 H -1.380568 -0.735435 -1.419733 H -0.168339 0.380111 -0.709302 H 0.355699 -1.076461 -1.557833 Methanol-30water-NPT-pos-1_00690 FINAL SINGLE POINT ENERGY -115.607596618117 Magnitude (Debye) : 1.74552 O -0.368112 -1.432978 0.261646 H -0.189401 -0.837925 1.007430 C -0.388677 -0.660773 -0.902434 H -1.390604 -0.725804 -1.407961 H -0.134918 0.375210 -0.719350 H 0.338956 -1.089732 -1.549834 Methanol-30water-NPT-pos-1_00691 FINAL SINGLE POINT ENERGY -115.607592320314 Magnitude (Debye) : 1.72525 O -0.365646 -1.426895 0.262802 H -0.166313 -0.843597 0.991999 C -0.381743 -0.664290 -0.902991 H -1.392319 -0.714690 -1.389327 H -0.101560 0.374144 -0.728094 H 0.329244 -1.104566 -1.551717 Methanol-30water-NPT-pos-1_00692 FINAL SINGLE POINT ENERGY -115.608106894545 Magnitude (Debye) : 1.70802 O -0.363337 -1.421078 0.264377 H -0.144615 -0.845291 0.983033 C -0.375859 -0.667347 -0.904145 H -1.385750 -0.701901 -1.364814 H -0.069037 0.374853 -0.735916 H 0.327695 -1.122161 -1.564968 Methanol-30water-NPT-pos-1_00693 FINAL SINGLE POINT ENERGY -115.608624391536 Magnitude (Debye) : 1.69946 O -0.361203 -1.415696 0.266217 H -0.123341 -0.840608 0.983611 C -0.370605 -0.669765 -0.905915 H -1.373438 -0.687422 -1.336802 H -0.038150 0.374708 -0.743332 H 0.331960 -1.141566 -1.587461 Methanol-30water-NPT-pos-1_00694 FINAL SINGLE POINT ENERGY -115.608141489677 Magnitude (Debye) : 1.70238 O -0.359174 -1.410692 0.268402 H -0.102678 -0.830434 0.992368 C -0.365247 -0.671524 -0.908377 H -1.360046 -0.671321 -1.308646 H -0.009520 0.371434 -0.750827 H 0.337616 -1.160381 -1.614596 Methanol-30water-NPT-pos-1_00695 FINAL SINGLE POINT ENERGY -115.606732810642 Magnitude (Debye) : 1.71496 O -0.357107 -1.405835 0.271192 H -0.084009 -0.818149 1.004519 C -0.359010 -0.672709 -0.911591 H -1.351091 -0.653650 -1.283873 H 0.016570 0.363759 -0.758727 H 0.340245 -1.176078 -1.641298 Methanol-30water-NPT-pos-1_00696 FINAL SINGLE POINT ENERGY -115.605786419005 Magnitude (Debye) : 1.73202 O -0.354843 -1.400864 0.274849 H -0.069092 -0.807449 1.014771 C -0.351382 -0.673463 -0.915584 H -1.350547 -0.634394 -1.265041 H 0.040268 0.351737 -0.767132 H 0.336724 -1.186939 -1.663470 Methanol-30water-NPT-pos-1_00697 FINAL SINGLE POINT ENERGY -115.606222994948 Magnitude (Debye) : 1.74826 O -0.352263 -1.395599 0.279505 H -0.059247 -0.800719 1.019546 C -0.342336 -0.673953 -0.920374 H -1.358488 -0.613596 -1.252892 H 0.062165 0.336782 -0.775921 H 0.325631 -1.192431 -1.678651 Methanol-30water-NPT-pos-1_00698 FINAL SINGLE POINT ENERGY -115.607494635972 Magnitude (Debye) : 1.76054 O -0.349324 -1.389989 0.285104 H -0.054908 -0.798390 1.017888 C -0.332342 -0.674319 -0.925938 H -1.370882 -0.591527 -1.246479 H 0.083218 0.321369 -0.784810 H 0.307282 -1.193316 -1.686280 Methanol-30water-NPT-pos-1_00699 FINAL SINGLE POINT ENERGY -115.608345014301 Magnitude (Debye) : 1.76829 O -0.346052 -1.384119 0.291389 H -0.055489 -0.798859 1.011558 C -0.322169 -0.674621 -0.932126 H -1.381757 -0.568722 -1.244053 H 0.104532 0.308362 -0.793460 H 0.283668 -1.191684 -1.687821 Methanol-30water-NPT-pos-1_00700 FINAL SINGLE POINT ENERGY -115.608062747846 Magnitude (Debye) : 1.77272 O -0.342542 -1.378181 0.297943 H -0.059445 -0.798777 1.004610 C -0.312630 -0.674771 -0.938589 H -1.385753 -0.545820 -1.243907 H 0.127035 0.300017 -0.801621 H 0.258247 -1.190840 -1.686696 Methanol-30water-NPT-pos-1_00701 FINAL SINGLE POINT ENERGY -115.607294274280 Magnitude (Debye) : 1.77583 O -0.338916 -1.372404 0.304283 H -0.064772 -0.794056 1.002036 C -0.304374 -0.674514 -0.944813 H -1.379638 -0.523375 -1.244796 H 0.151124 0.297037 -0.809281 H 0.235228 -1.194765 -1.687524 Methanol-30water-NPT-pos-1_00702 FINAL SINGLE POINT ENERGY -115.607348190873 Magnitude (Debye) : 1.77974 O -0.335264 -1.366923 0.310029 H -0.070034 -0.781871 1.007208 C -0.297705 -0.673523 -0.950269 H -1.362862 -0.501713 -1.246089 H 0.176529 0.298229 -0.816727 H 0.218104 -1.206750 -1.694162 Methanol-30water-NPT-pos-1_00703 FINAL SINGLE POINT ENERGY -115.608104878689 Magnitude (Debye) : 1.78625 O -0.331592 -1.361661 0.315063 H -0.075253 -0.762589 1.019592 C -0.292458 -0.671586 -0.954638 H -1.337622 -0.480841 -1.247806 H 0.202493 0.301000 -0.824484 H 0.208013 -1.227634 -1.707230 Methanol-30water-NPT-pos-1_00704 FINAL SINGLE POINT ENERGY -115.608033030178 Magnitude (Debye) : 1.79626 O -0.327836 -1.356351 0.319512 H -0.081704 -0.739657 1.035037 C -0.288025 -0.668757 -0.957904 H -1.308572 -0.460388 -1.250594 H 0.228138 0.302362 -0.833128 H 0.203438 -1.255123 -1.723348 Methanol-30water-NPT-pos-1_00705 FINAL SINGLE POINT ENERGY -115.606732277558 Magnitude (Debye) : 1.80870 O -0.323928 -1.350660 0.323597 H -0.090899 -0.717563 1.048344 C -0.283573 -0.665324 -0.960237 H -1.281868 -0.439630 -1.255538 H 0.252819 0.299892 -0.843091 H 0.201513 -1.284968 -1.737006 Methanol-30water-NPT-pos-1_00706 FINAL SINGLE POINT ENERGY -115.605626928452 Magnitude (Debye) : 1.82049 O -0.319847 -1.344322 0.327482 H -0.103787 -0.699813 1.055619 C -0.278354 -0.661684 -0.961835 H -1.263141 -0.417789 -1.263648 H 0.276340 0.292343 -0.854544 H 0.199522 -1.312812 -1.743127 Methanol-30water-NPT-pos-1_00707 FINAL SINGLE POINT ENERGY -115.606022005461 Magnitude (Debye) : 1.82779 O -0.315631 -1.337206 0.331204 H -0.120500 -0.687894 1.055353 C -0.271994 -0.658210 -0.962870 H -1.254896 -0.394604 -1.275089 H 0.299021 0.279849 -0.867380 H 0.195633 -1.335427 -1.738565 Methanol-30water-NPT-pos-1_00708 FINAL SINGLE POINT ENERGY -115.607548411628 Magnitude (Debye) : 1.82785 O -0.311368 -1.329328 0.334657 H -0.140431 -0.680972 1.048636 C -0.264614 -0.655162 -0.963482 H -1.255217 -0.370776 -1.288707 H 0.321656 0.263822 -0.881266 H 0.189055 -1.351265 -1.722580 Methanol-30water-NPT-pos-1_00709 FINAL SINGLE POINT ENERGY -115.608786076046 Magnitude (Debye) : 1.82017 O -0.307174 -1.320850 0.337613 H -0.162455 -0.676037 1.038931 C -0.256708 -0.652646 -0.963751 H -1.259044 -0.347789 -1.302340 H 0.345344 0.246533 -0.895733 H 0.180033 -1.360676 -1.696837 Methanol-30water-NPT-pos-1_00710 FINAL SINGLE POINT ENERGY -115.608948886637 Magnitude (Debye) : 1.80639 O -0.303164 -1.312018 0.339783 H -0.185337 -0.668750 1.031110 C -0.248906 -0.650602 -0.963629 H -1.260735 -0.327280 -1.313626 H 0.371136 0.230393 -0.910270 H 0.169816 -1.366007 -1.665219 Methanol-30water-NPT-pos-1_00711 FINAL SINGLE POINT ENERGY -115.608533459212 Magnitude (Debye) : 1.78921 O -0.299411 -1.303036 0.340960 H -0.208282 -0.655404 1.029306 C -0.241753 -0.648791 -0.962922 H -1.256018 -0.310465 -1.320698 H 0.399549 0.217095 -0.924416 H 0.160474 -1.371354 -1.633256 Methanol-30water-NPT-pos-1_00712 FINAL SINGLE POINT ENERGY -115.608442387014 Magnitude (Debye) : 1.77133 O -0.295935 -1.293928 0.341167 H -0.231205 -0.635301 1.034411 C -0.235558 -0.646858 -0.961368 H -1.242865 -0.297852 -1.322556 H 0.430178 0.206977 -0.937813 H 0.154253 -1.381423 -1.606729 Methanol-30water-NPT-pos-1_00713 FINAL SINGLE POINT ENERGY -115.608831558867 Magnitude (Debye) : 1.75491 O -0.292719 -1.284507 0.340700 H -0.254433 -0.611374 1.043514 C -0.230275 -0.644523 -0.958809 H -1.221729 -0.289143 -1.319223 H 0.461665 0.199004 -0.950209 H 0.152412 -1.399237 -1.589474 Methanol-30water-NPT-pos-1_00714 FINAL SINGLE POINT ENERGY -115.608984803207 Magnitude (Debye) : 1.74120 O -0.289747 -1.274494 0.339986 H -0.278172 -0.588296 1.051910 C -0.225468 -0.641800 -0.955325 H -1.195477 -0.283221 -1.311768 H 0.492101 0.191336 -0.961420 H 0.154316 -1.424048 -1.581743 Methanol-30water-NPT-pos-1_00715 FINAL SINGLE POINT ENERGY -115.608410756873 Magnitude (Debye) : 1.72968 O -0.287015 -1.263673 0.339427 H -0.302272 -0.570103 1.055566 C -0.220417 -0.639034 -0.951192 H -1.168961 -0.278242 -1.302175 H 0.519610 0.182132 -0.971289 H 0.157738 -1.451555 -1.580714 Methanol-30water-NPT-pos-1_00716 FINAL SINGLE POINT ENERGY -115.607687384988 Magnitude (Debye) : 1.71765 O -0.284528 -1.251973 0.339302 H -0.326345 -0.558788 1.052493 C -0.214352 -0.636729 -0.946753 H -1.147811 -0.271997 -1.292880 H 0.542874 0.170211 -0.979685 H 0.160037 -1.476191 -1.582488 Methanol-30water-NPT-pos-1_00717 FINAL SINGLE POINT ENERGY -115.607822364993 Magnitude (Debye) : 1.70121 O -0.282286 -1.239498 0.339741 H -0.350027 -0.553841 1.043145 C -0.206748 -0.635338 -0.942336 H -1.136212 -0.262715 -1.285878 H 0.561459 0.155415 -0.986516 H 0.159137 -1.493320 -1.583770 Methanol-30water-NPT-pos-1_00718 FINAL SINGLE POINT ENERGY -115.608839853895 Magnitude (Debye) : 1.67756 O -0.280269 -1.226516 0.340718 H -0.373220 -0.552357 1.030331 C -0.197543 -0.635113 -0.938260 H -1.134662 -0.249955 -1.281812 H 0.575926 0.138696 -0.991773 H 0.153901 -1.500314 -1.582604 Methanol-30water-NPT-pos-1_00719 FINAL SINGLE POINT ENERGY -115.609792705229 Magnitude (Debye) : 1.64714 O -0.278434 -1.213408 0.342093 H -0.396244 -0.549771 1.018511 C -0.187162 -0.636051 -0.934814 H -1.139643 -0.234815 -1.279810 H 0.587721 0.121933 -0.995543 H 0.144191 -1.496867 -1.578545 Methanol-30water-NPT-pos-1_00720 FINAL SINGLE POINT ENERGY -115.610103372139 Magnitude (Debye) : 1.61426 O -0.276720 -1.200549 0.343710 H -0.419708 -0.541608 1.012036 C -0.176318 -0.637917 -0.932181 H -1.145566 -0.219226 -1.278207 H 0.598784 0.107463 -0.998001 H 0.130803 -1.485029 -1.572656 Methanol-30water-NPT-pos-1_00721 FINAL SINGLE POINT ENERGY -115.609770373207 Magnitude (Debye) : 1.58527 O -0.275081 -1.188153 0.345553 H -0.443951 -0.525913 1.012654 C -0.165757 -0.640279 -0.930377 H -1.147155 -0.205017 -1.275443 H 0.610908 0.097358 -0.999363 H 0.115346 -1.469045 -1.567405 Methanol-30water-NPT-pos-1_00722 FINAL SINGLE POINT ENERGY -115.608937592501 Magnitude (Debye) : 1.56603 O -0.273524 -1.176203 0.347819 H -0.468409 -0.504496 1.018292 C -0.156061 -0.642546 -0.929251 H -1.140894 -0.193333 -1.270585 H 0.625023 0.092637 -0.999832 H 0.099926 -1.454621 -1.566195 Methanol-30water-NPT-pos-1_00723 FINAL SINGLE POINT ENERGY -115.608212462259 Magnitude (Debye) : 1.56025 O -0.272109 -1.164527 0.350827 H -0.491609 -0.481627 1.024505 C -0.147518 -0.644105 -0.928585 H -1.125517 -0.184433 -1.263485 H 0.640805 0.092814 -0.999573 H 0.086527 -1.447155 -1.572107 Methanol-30water-NPT-pos-1_00724 FINAL SINGLE POINT ENERGY -115.608212820273 Magnitude (Debye) : 1.56880 O -0.270906 -1.152947 0.354861 H -0.511786 -0.461590 1.027001 C -0.140081 -0.644546 -0.928254 H -1.102049 -0.177679 -1.254766 H 0.656904 0.096065 -0.998732 H 0.076298 -1.449243 -1.586017 Methanol-30water-NPT-pos-1_00725 FINAL SINGLE POINT ENERGY -115.608673542872 Magnitude (Debye) : 1.58909 O -0.269964 -1.141376 0.360060 H -0.527579 -0.446960 1.023299 C -0.133406 -0.643832 -0.928313 H -1.073625 -0.171602 -1.245744 H 0.671626 0.099900 -0.997484 H 0.069299 -1.459363 -1.605510 Methanol-30water-NPT-pos-1_00726 FINAL SINGLE POINT ENERGY -115.608841562097 Magnitude (Debye) : 1.61553 O -0.269277 -1.129859 0.366385 H -0.538501 -0.437895 1.013299 C -0.126981 -0.642265 -0.928937 H -1.044979 -0.164091 -1.238231 H 0.683665 0.101970 -0.996045 H 0.064906 -1.473059 -1.625824 Methanol-30water-NPT-pos-1_00727 FINAL SINGLE POINT ENERGY -115.608531998490 Magnitude (Debye) : 1.64183 O -0.268784 -1.118570 0.373618 H -0.545136 -0.432039 0.999262 C -0.120310 -0.640299 -0.930273 H -1.021247 -0.152907 -1.234113 H 0.692585 0.100681 -0.994663 H 0.062384 -1.485351 -1.641905 Methanol-30water-NPT-pos-1_00728 FINAL SINGLE POINT ENERGY -115.608254609116 Magnitude (Debye) : 1.66394 O -0.268377 -1.107779 0.381389 H -0.549016 -0.425033 0.985244 C -0.113111 -0.638352 -0.932365 H -1.006026 -0.136627 -1.234671 H 0.698975 0.095508 -0.993596 H 0.061179 -1.492479 -1.649975 Methanol-30water-NPT-pos-1_00729 FINAL SINGLE POINT ENERGY -115.608493555671 Magnitude (Debye) : 1.68108 O -0.267936 -1.097752 0.389276 H -0.551989 -0.412043 0.975610 C -0.105458 -0.636659 -0.935144 H -0.999642 -0.115580 -1.239978 H 0.704341 0.087024 -0.993102 H 0.060981 -1.492643 -1.648190 Methanol-30water-NPT-pos-1_00730 FINAL SINGLE POINT ENERGY -115.609080647424 Magnitude (Debye) : 1.69463 O -0.267397 -1.088596 0.396955 H -0.555051 -0.390385 0.972716 C -0.097768 -0.635212 -0.938435 H -0.999103 -0.091963 -1.248895 H 0.710749 0.076659 -0.993417 H 0.061705 -1.486218 -1.636810 Methanol-30water-NPT-pos-1_00731 FINAL SINGLE POINT ENERGY -115.609076256300 Magnitude (Debye) : 1.70708 O -0.266812 -1.080147 0.404313 H -0.557474 -0.361465 0.975452 C -0.090613 -0.633777 -0.941943 H -0.999761 -0.068948 -1.259651 H 0.720253 0.066191 -0.994717 H 0.063485 -1.475799 -1.618158 Methanol-30water-NPT-pos-1_00732 FINAL SINGLE POINT ENERGY -115.608031304182 Magnitude (Debye) : 1.72127 O -0.266313 -1.072030 0.411403 H -0.557200 -0.329980 0.980225 C -0.084501 -0.631944 -0.945260 H -0.997235 -0.049555 -1.270506 H 0.734169 0.057033 -0.997059 H 0.066662 -1.465947 -1.596298 Methanol-30water-NPT-pos-1_00733 FINAL SINGLE POINT ENERGY -115.606916631970 Magnitude (Debye) : 1.73924 O -0.266047 -1.063835 0.418310 H -0.552067 -0.301248 0.983278 C -0.079720 -0.629218 -0.947932 H -0.988583 -0.035899 -1.280166 H 0.752487 0.049631 -1.000361 H 0.071682 -1.462133 -1.576032 Methanol-30water-NPT-pos-1_00734 FINAL SINGLE POINT ENERGY -115.607130976561 Magnitude (Debye) : 1.76116 O -0.266103 -1.055253 0.425063 H -0.540749 -0.278981 0.982311 C -0.076260 -0.625232 -0.949604 H -0.972780 -0.028864 -1.287967 H 0.773800 0.043310 -1.004420 H 0.078783 -1.468452 -1.561001 Methanol-30water-NPT-pos-1_00735 FINAL SINGLE POINT ENERGY -115.608583709496 Magnitude (Debye) : 1.78529 O -0.266502 -1.046149 0.431591 H -0.523103 -0.264250 0.977036 C -0.073812 -0.619994 -0.950147 H -0.950857 -0.027990 -1.293971 H 0.795818 0.036658 -1.008958 H 0.087606 -1.485137 -1.551878 Methanol-30water-NPT-pos-1_00736 FINAL SINGLE POINT ENERGY -115.609666880487 Magnitude (Debye) : 1.80863 O -0.267191 -1.036572 0.437722 H -0.500078 -0.255229 0.969158 C -0.071829 -0.613970 -0.949650 H -0.925856 -0.031459 -1.299015 H 0.816153 0.028179 -1.013660 H 0.097102 -1.508180 -1.546333 Methanol-30water-NPT-pos-1_00737 FINAL SINGLE POINT ENERGY -115.609261346704 Magnitude (Debye) : 1.82779 O -0.268073 -1.026739 0.443205 H -0.473361 -0.247605 0.961955 C -0.069651 -0.607935 -0.948260 H -0.902388 -0.036332 -1.304631 H 0.833006 0.016863 -1.018209 H 0.105880 -1.531501 -1.540783 Methanol-30water-NPT-pos-1_00738 FINAL SINGLE POINT ENERGY -115.608201716298 Magnitude (Debye) : 1.83991 O -0.269050 -1.016927 0.447767 H -0.444687 -0.236126 0.959212 C -0.066686 -0.602706 -0.946067 H -0.885378 -0.039342 -1.312610 H 0.845575 0.002513 -1.022325 H 0.112649 -1.549546 -1.532178 Methanol-30water-NPT-pos-1_00739 FINAL SINGLE POINT ENERGY -115.608049698882 Magnitude (Debye) : 1.84283 O -0.270071 -1.007301 0.451235 H -0.414999 -0.217482 0.963330 C -0.062624 -0.598900 -0.943101 H -0.877943 -0.038306 -1.324110 H 0.854213 -0.014147 -1.025820 H 0.116481 -1.558755 -1.518842 Methanol-30water-NPT-pos-1_00740 FINAL SINGLE POINT ENERGY -115.608768344861 Magnitude (Debye) : 1.83502 O -0.271157 -0.997763 0.453628 H -0.384146 -0.192744 0.973787 C -0.057579 -0.596784 -0.939404 H -0.879627 -0.033316 -1.338762 H 0.860335 -0.031562 -1.028639 H 0.116897 -1.558067 -1.500651 Methanol-30water-NPT-pos-1_00741 FINAL SINGLE POINT ENERGY -115.609042804381 Magnitude (Debye) : 1.81623 O -0.272357 -0.987988 0.455152 H -0.351494 -0.166817 0.987508 C -0.052035 -0.596244 -0.935057 H -0.886645 -0.026550 -1.354603 H 0.866010 -0.047676 -1.030864 H 0.113894 -1.549007 -1.478951 Methanol-30water-NPT-pos-1_00742 FINAL SINGLE POINT ENERGY -115.608367827994 Magnitude (Debye) : 1.78858 O -0.273705 -0.977616 0.456083 H -0.316748 -0.145508 1.000701 C -0.046612 -0.596869 -0.930136 H -0.893884 -0.020905 -1.368924 H 0.873215 -0.060503 -1.032656 H 0.107942 -1.535582 -1.456396 Methanol-30water-NPT-pos-1_00743 FINAL SINGLE POINT ENERGY -115.607533447422 Magnitude (Debye) : 1.75638 O -0.275199 -0.966412 0.456682 H -0.280225 -0.132938 1.010459 C -0.041819 -0.598057 -0.924679 H -0.896898 -0.018700 -1.379249 H 0.882946 -0.068800 -1.034145 H 0.099900 -1.523653 -1.436509 Methanol-30water-NPT-pos-1_00744 FINAL SINGLE POINT ENERGY -115.607735280074 Magnitude (Debye) : 1.72459 O -0.276812 -0.954332 0.457135 H -0.242665 -0.130371 1.015504 C -0.037906 -0.599181 -0.918704 H -0.892978 -0.021050 -1.383946 H 0.894702 -0.072504 -1.035340 H 0.090769 -1.519235 -1.422694 Methanol-30water-NPT-pos-1_00745 FINAL SINGLE POINT ENERGY -115.609215117821 Magnitude (Debye) : 1.69752 O -0.278517 -0.941537 0.457538 H -0.204852 -0.136033 1.016373 C -0.034822 -0.599830 -0.912303 H -0.881490 -0.027756 -1.382500 H 0.906693 -0.072707 -1.036110 H 0.081324 -1.525771 -1.416737 Methanol-30water-NPT-pos-1_00746 FINAL SINGLE POINT ENERGY -115.610737490148 Magnitude (Debye) : 1.67823 O -0.280301 -0.928356 0.457887 H -0.167232 -0.145606 1.015312 C -0.032274 -0.600013 -0.905695 H -0.863880 -0.037370 -1.375615 H 0.916652 -0.071207 -1.036259 H 0.071922 -1.542144 -1.417768 Methanol-30water-NPT-pos-1_00747 FINAL SINGLE POINT ENERGY -115.610985849222 Magnitude (Debye) : 1.66801 O -0.282191 -0.915202 0.458116 H -0.129663 -0.153574 1.015600 C -0.029835 -0.600132 -0.899171 H -0.843483 -0.047364 -1.365195 H 0.922734 -0.069923 -1.035627 H 0.062662 -1.563422 -1.422728 Methanol-30water-NPT-pos-1_00748 FINAL SINGLE POINT ENERGY -115.610061850231 Magnitude (Debye) : 1.66576 O -0.284228 -0.902420 0.458188 H -0.091617 -0.155627 1.019974 C -0.027075 -0.600763 -0.892990 H -0.824886 -0.054539 -1.354039 H 0.924174 -0.070362 -1.034174 H 0.053664 -1.583520 -1.427873 Methanol-30water-NPT-pos-1_00749 FINAL SINGLE POINT ENERGY -115.608977697194 Magnitude (Debye) : 1.66798 O -0.286433 -0.890135 0.458212 H -0.052942 -0.151028 1.028789 C -0.023698 -0.602422 -0.887331 H -0.812528 -0.055912 -1.345039 H 0.921571 -0.073273 -1.032033 H 0.045174 -1.597467 -1.430074 Methanol-30water-NPT-pos-1_00750 FINAL SINGLE POINT ENERGY -115.608335399084 Magnitude (Debye) : 1.66978 O -0.288759 -0.878242 0.458468 H -0.014515 -0.142800 1.039614 C -0.019689 -0.605377 -0.882351 H -0.808729 -0.050004 -1.339988 H 0.916788 -0.078525 -1.029521 H 0.037505 -1.602447 -1.427441 Methanol-30water-NPT-pos-1_00751 FINAL SINGLE POINT ENERGY -115.608042766712 Magnitude (Debye) : 1.66732 O -0.291111 -0.866542 0.459311 H 0.021904 -0.135506 1.048730 C -0.015364 -0.609563 -0.878233 H -0.812445 -0.037670 -1.338794 H 0.912484 -0.085253 -1.027095 H 0.030931 -1.598075 -1.419503 Methanol-30water-NPT-pos-1_00752 FINAL SINGLE POINT ENERGY -115.607822357653 Magnitude (Debye) : 1.66003 O -0.293385 -0.854886 0.461047 H 0.054425 -0.132813 1.052951 C -0.011252 -0.614590 -0.875154 H -0.819911 -0.021694 -1.339819 H 0.911319 -0.092283 -1.025230 H 0.025624 -1.586412 -1.407223 Methanol-30water-NPT-pos-1_00753 FINAL SINGLE POINT ENERGY -115.607577624240 Magnitude (Debye) : 1.65052 O -0.295519 -0.843241 0.463851 H 0.081815 -0.136200 1.050701 C -0.007862 -0.619818 -0.873187 H -0.826510 -0.005521 -1.340955 H 0.915018 -0.098708 -1.024228 H 0.021621 -1.571828 -1.392902 Methanol-30water-NPT-pos-1_00754 FINAL SINGLE POINT ENERGY -115.607406831408 Magnitude (Debye) : 1.64277 O -0.297511 -0.831707 0.467728 H 0.104041 -0.144649 1.042419 C -0.005510 -0.624475 -0.872252 H -0.828381 0.007852 -1.340531 H 0.923719 -0.104383 -1.024078 H 0.018824 -1.560340 -1.379791 Methanol-30water-NPT-pos-1_00755 FINAL SINGLE POINT ENERGY -115.607598606176 Magnitude (Debye) : 1.64101 O -0.299441 -0.820499 0.472511 H 0.122528 -0.154915 1.030564 C -0.004258 -0.627842 -0.872158 H -0.823211 0.016454 -1.337741 H 0.935981 -0.110048 -1.024462 H 0.017028 -1.557818 -1.371059 Methanol-30water-NPT-pos-1_00756 FINAL SINGLE POINT ENERGY -115.608388268048 Magnitude (Debye) : 1.64938 O -0.301451 -0.809902 0.477894 H 0.139928 -0.162474 1.019020 C -0.003957 -0.629523 -0.872710 H -0.810484 0.019548 -1.332745 H 0.949449 -0.117029 -1.024893 H 0.015942 -1.567205 -1.368250 Methanol-30water-NPT-pos-1_00757 FINAL SINGLE POINT ENERGY -115.609414777537 Magnitude (Debye) : 1.67052 O -0.303684 -0.800157 0.483538 H 0.159021 -0.163408 1.011500 C -0.004316 -0.629630 -0.873787 H -0.791521 0.017719 -1.326658 H 0.961771 -0.126728 -1.024893 H 0.015217 -1.586684 -1.370322 Methanol-30water-NPT-pos-1_00758 FINAL SINGLE POINT ENERGY -115.609789081485 Magnitude (Debye) : 1.70331 O -0.306180 -0.791322 0.489214 H 0.180951 -0.156702 1.009507 C -0.004955 -0.628728 -0.875306 H -0.769370 0.012900 -1.321462 H 0.971328 -0.140141 -1.024119 H 0.014474 -1.610720 -1.374308 Methanol-30water-NPT-pos-1_00759 FINAL SINGLE POINT ENERGY -115.608966805335 Magnitude (Debye) : 1.74221 O -0.308823 -0.783234 0.494868 H 0.204224 -0.144986 1.011569 C -0.005473 -0.627604 -0.877137 H -0.748338 0.008136 -1.319743 H 0.977625 -0.157572 -1.022429 H 0.013333 -1.632877 -1.376874 Methanol-30water-NPT-pos-1_00760 FINAL SINGLE POINT ENERGY -115.607659033489 Magnitude (Debye) : 1.77929 O -0.311396 -0.775608 0.500547 H 0.225584 -0.132835 1.014530 C -0.005545 -0.627016 -0.879076 H -0.732789 0.006723 -1.323998 H 0.981359 -0.178548 -1.019894 H 0.011414 -1.648072 -1.375496 Methanol-30water-NPT-pos-1_00761 FINAL SINGLE POINT ENERGY -115.607229559300 Magnitude (Debye) : 1.80751 O -0.313698 -0.768189 0.506289 H 0.241810 -0.124340 1.015428 C -0.005057 -0.627483 -0.880908 H -0.725257 0.010684 -1.335531 H 0.984175 -0.201923 -1.016755 H 0.008329 -1.653566 -1.368903 Methanol-30water-NPT-pos-1_00762 FINAL SINGLE POINT ENERGY -115.608013067718 Magnitude (Debye) : 1.82328 O -0.315625 -0.760830 0.512052 H 0.251079 -0.121596 1.012640 C -0.004187 -0.629145 -0.882483 H -0.725060 0.019535 -1.353555 H 0.988135 -0.226144 -1.013335 H 0.003662 -1.649204 -1.357130 Methanol-30water-NPT-pos-1_00763 FINAL SINGLE POINT ENERGY -115.609010118488 Magnitude (Debye) : 1.82724 O -0.317200 -0.753520 0.517691 H 0.253584 -0.124252 1.006288 C -0.003312 -0.631744 -0.883714 H -0.728725 0.030546 -1.375371 H 0.994962 -0.249653 -1.009924 H -0.003020 -1.637417 -1.341449 Methanol-30water-NPT-pos-1_00764 FINAL SINGLE POINT ENERGY -115.609055228276 Magnitude (Debye) : 1.82304 O -0.318571 -0.746377 0.522965 H 0.251603 -0.129691 0.998236 C -0.002803 -0.634736 -0.884515 H -0.731804 0.040222 -1.397464 H 1.005277 -0.271309 -1.006677 H -0.012150 -1.623042 -1.324216 Methanol-30water-NPT-pos-1_00765 FINAL SINGLE POINT ENERGY -115.608149824415 Magnitude (Debye) : 1.81544 O -0.319979 -0.739607 0.527571 H 0.248917 -0.133844 0.991588 C -0.002860 -0.637453 -0.884751 H -0.730552 0.045713 -1.416639 H 1.018233 -0.290635 -1.003586 H -0.024110 -1.612457 -1.308425 Methanol-30water-NPT-pos-1_00766 FINAL SINGLE POINT ENERGY -115.607596433797 Magnitude (Debye) : 1.80851 O -0.321658 -0.733396 0.531226 H 0.249275 -0.132900 0.989389 C -0.003470 -0.639329 -0.884261 H -0.722775 0.045516 -1.430671 H 1.031789 -0.307819 -1.000536 H -0.039160 -1.611448 -1.296716 Methanol-30water-NPT-pos-1_00767 FINAL SINGLE POINT ENERGY -115.608186203349 Magnitude (Debye) : 1.80494 O -0.323708 -0.727785 0.533777 H 0.254268 -0.125523 0.992861 C -0.004454 -0.640169 -0.882943 H -0.708078 0.039658 -1.438578 H 1.043469 -0.323494 -0.997407 H -0.057288 -1.622280 -1.290122 Methanol-30water-NPT-pos-1_00768 FINAL SINGLE POINT ENERGY -115.608886256075 Magnitude (Debye) : 1.80574 O -0.326036 -0.722613 0.535260 H 0.262289 -0.113795 1.000564 C -0.005552 -0.640287 -0.880786 H -0.687842 0.029686 -1.440725 H 1.051208 -0.338459 -0.994157 H -0.078017 -1.642275 -1.287556 Methanol-30water-NPT-pos-1_00769 FINAL SINGLE POINT ENERGY -115.608484179825 Magnitude (Debye) : 1.80951 O -0.328428 -0.717612 0.535851 H 0.269735 -0.101843 1.009333 C -0.006488 -0.640384 -0.877822 H -0.665016 0.018525 -1.438815 H 1.053980 -0.353421 -0.990850 H -0.100376 -1.665424 -1.286591 Methanol-30water-NPT-pos-1_00770 FINAL SINGLE POINT ENERGY -115.607310378908 Magnitude (Debye) : 1.81227 O -0.330688 -0.712541 0.535765 H 0.273160 -0.093544 1.015988 C -0.007028 -0.641283 -0.874050 H -0.643544 0.010018 -1.435560 H 1.052098 -0.368828 -0.987637 H -0.123125 -1.685339 -1.284713 Methanol-30water-NPT-pos-1_00771 FINAL SINGLE POINT ENERGY -115.606751614653 Magnitude (Debye) : 1.80872 O -0.332721 -0.707271 0.535180 H 0.270742 -0.091002 1.018513 C -0.007056 -0.643673 -0.869445 H -0.627166 0.007840 -1.433767 H 1.047178 -0.384801 -0.984732 H -0.145067 -1.697280 -1.280129 Methanol-30water-NPT-pos-1_00772 FINAL SINGLE POINT ENERGY -115.607595912667 Magnitude (Debye) : 1.79477 O -0.334566 -0.701812 0.534198 H 0.262807 -0.094029 1.016566 C -0.006653 -0.647922 -0.864044 H -0.617817 0.013928 -1.434939 H 1.041754 -0.401161 -0.982379 H -0.165311 -1.698920 -1.272042 Methanol-30water-NPT-pos-1_00773 FINAL SINGLE POINT ENERGY -115.609104065182 Magnitude (Debye) : 1.76966 O -0.336390 -0.696304 0.532835 H 0.251791 -0.100232 1.011591 C -0.006109 -0.653965 -0.858013 H -0.614706 0.027459 -1.438357 H 1.038536 -0.417568 -0.980807 H -0.183435 -1.690468 -1.260681 Methanol-30water-NPT-pos-1_00774 FINAL SINGLE POINT ENERGY -115.609961987458 Magnitude (Debye) : 1.73672 O -0.338447 -0.690977 0.531035 H 0.241614 -0.105714 1.006418 C -0.005786 -0.661337 -0.851612 H -0.614919 0.045327 -1.441537 H 1.039458 -0.433734 -0.980145 H -0.199596 -1.674644 -1.247286 Methanol-30water-NPT-pos-1_00775 FINAL SINGLE POINT ENERGY -115.609750879055 Magnitude (Debye) : 1.70200 O -0.340982 -0.686052 0.528739 H 0.236156 -0.106666 1.004044 C -0.005923 -0.669286 -0.845086 H -0.614925 0.063655 -1.441598 H 1.044900 -0.449625 -0.980331 H -0.214571 -1.656454 -1.234008 Methanol-30water-NPT-pos-1_00776 FINAL SINGLE POINT ENERGY -115.608986607494 Magnitude (Debye) : 1.67176 O -0.344101 -0.681615 0.525998 H 0.237152 -0.101512 1.005806 C -0.006533 -0.676951 -0.838605 H -0.611799 0.079105 -1.436408 H 1.053566 -0.465549 -0.981067 H -0.229631 -1.642278 -1.223558 Methanol-30water-NPT-pos-1_00777 FINAL SINGLE POINT ENERGY -115.608374329358 Magnitude (Debye) : 1.65049 O -0.347709 -0.677562 0.523040 H 0.243122 -0.091967 1.010360 C -0.007443 -0.683595 -0.832292 H -0.603777 0.089537 -1.425082 H 1.063091 -0.482081 -0.981883 H -0.246079 -1.637729 -1.218346 Methanol-30water-NPT-pos-1_00778 FINAL SINGLE POINT ENERGY -115.608244909776 Magnitude (Debye) : 1.64029 O -0.351582 -0.673674 0.520219 H 0.250491 -0.081847 1.014556 C -0.008415 -0.688879 -0.826307 H -0.590381 0.094212 -1.408071 H 1.070976 -0.499895 -0.982262 H -0.264476 -1.644824 -1.219295 Methanol-30water-NPT-pos-1_00779 FINAL SINGLE POINT ENERGY -115.608346443495 Magnitude (Debye) : 1.64100 O -0.355503 -0.669754 0.517901 H 0.255691 -0.074907 1.015223 C -0.009267 -0.692982 -0.820888 H -0.572373 0.093824 -1.387083 H 1.075397 -0.519585 -0.981753 H -0.284164 -1.660779 -1.225258 Methanol-30water-NPT-pos-1_00780 FINAL SINGLE POINT ENERGY -115.608237262318 Magnitude (Debye) : 1.65013 O -0.359355 -0.665705 0.516371 H 0.256670 -0.073313 1.010488 C -0.009893 -0.696476 -0.816289 H -0.551606 0.090466 -1.364925 H 1.075672 -0.541534 -0.980042 H -0.303572 -1.679720 -1.233659 Methanol-30water-NPT-pos-1_00781 FINAL SINGLE POINT ENERGY -115.607829240591 Magnitude (Debye) : 1.66325 O -0.363149 -0.661559 0.515793 H 0.253506 -0.077076 1.000325 C -0.010248 -0.700074 -0.812687 H -0.530679 0.087358 -1.345141 H 1.072389 -0.565851 -0.976985 H -0.321001 -1.695522 -1.241680 Methanol-30water-NPT-pos-1_00782 FINAL SINGLE POINT ENERGY -115.607431819989 Magnitude (Debye) : 1.67579 O -0.367029 -0.657470 0.516184 H 0.248427 -0.084081 0.986599 C -0.010346 -0.704412 -0.810152 H -0.512199 0.087997 -1.331252 H 1.067247 -0.592372 -0.972601 H -0.335239 -1.703687 -1.247124 Methanol-30water-NPT-pos-1_00783 FINAL SINGLE POINT ENERGY -115.607511715712 Magnitude (Debye) : 1.68551 O -0.371229 -0.653667 0.517428 H 0.245231 -0.090725 0.972513 C -0.010291 -0.709869 -0.808685 H -0.497735 0.094682 -1.325641 H 1.062583 -0.620700 -0.967038 H -0.345858 -1.702041 -1.248792 Methanol-30water-NPT-pos-1_00784 FINAL SINGLE POINT ENERGY -115.608251156529 Magnitude (Debye) : 1.69309 O -0.375973 -0.650356 0.519335 H 0.247735 -0.093443 0.961260 C -0.010271 -0.716432 -0.808269 H -0.487025 0.107186 -1.328647 H 1.060649 -0.650283 -0.960490 H -0.353317 -1.690871 -1.246603 Methanol-30water-NPT-pos-1_00785 FINAL SINGLE POINT ENERGY -115.609034878058 Magnitude (Debye) : 1.70068 O -0.381334 -0.647595 0.521749 H 0.257506 -0.090791 0.954235 C -0.010473 -0.723683 -0.808868 H -0.478141 0.122721 -1.338591 H 1.062782 -0.680502 -0.953097 H -0.359002 -1.672932 -1.241642 Methanol-30water-NPT-pos-1_00786 FINAL SINGLE POINT ENERGY -115.608801247554 Magnitude (Debye) : 1.71030 O -0.387157 -0.645241 0.524612 H 0.272576 -0.084441 0.950261 C -0.010959 -0.730920 -0.810383 H -0.468459 0.137260 -1.352682 H 1.068855 -0.710745 -0.944884 H -0.365156 -1.653244 -1.236095 Methanol-30water-NPT-pos-1_00787 FINAL SINGLE POINT ENERGY -115.607584674382 Magnitude (Debye) : 1.72353 O -0.393130 -0.643028 0.527918 H 0.288561 -0.077994 0.946612 C -0.011607 -0.737369 -0.812625 H -0.455653 0.147076 -1.368028 H 1.077293 -0.740477 -0.935797 H -0.374510 -1.638095 -1.232791 Methanol-30water-NPT-pos-1_00788 FINAL SINGLE POINT ENERGY -115.606812051452 Magnitude (Debye) : 1.74185 O -0.398931 -0.640703 0.531635 H 0.300992 -0.074886 0.940699 C -0.012194 -0.742449 -0.815370 H -0.438251 0.149703 -1.382298 H 1.085658 -0.769281 -0.925797 H -0.389361 -1.632705 -1.234095 Methanol-30water-NPT-pos-1_00789 FINAL SINGLE POINT ENERGY -115.607431051140 Magnitude (Debye) : 1.76672 O -0.404345 -0.638112 0.535653 H 0.307078 -0.076969 0.931174 C -0.012545 -0.746036 -0.818458 H -0.415821 0.144320 -1.394043 H 1.091471 -0.796913 -0.914959 H -0.410322 -1.638399 -1.240528 Methanol-30water-NPT-pos-1_00790 FINAL SINGLE POINT ENERGY -115.608638797827 Magnitude (Debye) : 1.79871 O -0.409309 -0.635229 0.539776 H 0.306496 -0.084008 0.918293 C -0.012644 -0.748539 -0.821825 H -0.388956 0.131878 -1.402872 H 1.092933 -0.823326 -0.903505 H -0.435786 -1.651789 -1.250337 Methanol-30water-NPT-pos-1_00791 FINAL SINGLE POINT ENERGY -115.608979502339 Magnitude (Debye) : 1.83621 O -0.413930 -0.632155 0.543733 H 0.301515 -0.093750 0.903809 C -0.012608 -0.750714 -0.825419 H -0.359151 0.115078 -1.409534 H 1.089375 -0.848673 -0.891771 H -0.462701 -1.666873 -1.260505 Methanol-30water-NPT-pos-1_00792 FINAL SINGLE POINT ENERGY -115.608052193275 Magnitude (Debye) : 1.87533 O -0.418441 -0.629071 0.547207 H 0.296388 -0.102545 0.890430 C -0.012622 -0.753406 -0.829103 H -0.328511 0.098070 -1.415813 H 1.081412 -0.873293 -0.880142 H -0.487876 -1.677864 -1.268137 Methanol-30water-NPT-pos-1_00793 FINAL SINGLE POINT ENERGY -115.606915642528 Magnitude (Debye) : 1.91092 O -0.423089 -0.626152 0.549894 H 0.295568 -0.106773 0.880725 C -0.012884 -0.757326 -0.832629 H -0.299216 0.085502 -1.423963 H 1.070805 -0.897682 -0.868990 H -0.508919 -1.680833 -1.271290 Methanol-30water-NPT-pos-1_00794 FINAL SINGLE POINT ENERGY -115.606747513921 Magnitude (Debye) : 1.93798 O -0.427966 -0.623444 0.551580 H 0.301052 -0.104760 0.875800 C -0.013599 -0.762867 -0.835719 H -0.272791 0.080830 -1.435575 H 1.059997 -0.922421 -0.858632 H -0.524679 -1.674236 -1.269250 Methanol-30water-NPT-pos-1_00795 FINAL SINGLE POINT ENERGY -115.607257725181 Magnitude (Debye) : 1.95286 O -0.432919 -0.620820 0.552188 H 0.310862 -0.097718 0.874718 C -0.014930 -0.769978 -0.838168 H -0.249600 0.084653 -1.450399 H 1.051374 -0.948036 -0.849316 H -0.535444 -1.658990 -1.262591 Methanol-30water-NPT-pos-1_00796 FINAL SINGLE POINT ENERGY -115.607226925467 Magnitude (Debye) : 1.95424 O -0.437628 -0.618045 0.551739 H 0.320305 -0.088716 0.875250 C -0.016919 -0.778162 -0.839878 H -0.228973 0.094469 -1.466143 H 1.046406 -0.974829 -0.841246 H -0.543055 -1.638423 -1.253152 Methanol-30water-NPT-pos-1_00797 FINAL SINGLE POINT ENERGY -115.606259259185 Magnitude (Debye) : 1.94361 O -0.441772 -0.614895 0.550288 H 0.324612 -0.080789 0.875163 C -0.019391 -0.786638 -0.840790 H -0.209820 0.106040 -1.479475 H 1.045069 -1.002755 -0.834594 H -0.550787 -1.617887 -1.243829 Methanol-30water-NPT-pos-1_00798 FINAL SINGLE POINT ENERGY -115.605341954586 Magnitude (Debye) : 1.92463 O -0.445156 -0.611247 0.547883 H 0.320895 -0.075633 0.873100 C -0.021980 -0.794595 -0.840842 H -0.191198 0.115158 -1.487325 H 1.045897 -1.031437 -0.829518 H -0.562602 -1.603409 -1.237897 Methanol-30water-NPT-pos-1_00799 FINAL SINGLE POINT ENERGY -115.605741978192 Magnitude (Debye) : 1.90198 O -0.447756 -0.607108 0.544541 H 0.308957 -0.073113 0.868923 C -0.024300 -0.801494 -0.840002 H -0.172573 0.118793 -1.487724 H 1.046613 -1.060337 -0.826146 H -0.581416 -1.599053 -1.237678 Methanol-30water-NPT-pos-1_00800 FINAL SINGLE POINT ENERGY -115.607243328043 Magnitude (Debye) : 1.88038 O -0.449734 -0.602613 0.540246 H 0.291313 -0.071261 0.863695 C -0.026161 -0.807289 -0.838356 H -0.153852 0.115569 -1.480134 H 1.044957 -1.088964 -0.824543 H -0.607238 -1.604468 -1.243242 Methanol-30water-NPT-pos-1_00801 FINAL SINGLE POINT ENERGY -115.608525008994 Magnitude (Debye) : 1.86321 O -0.451386 -0.597992 0.534960 H 0.272430 -0.066764 0.859322 C -0.027651 -0.812395 -0.836088 H -0.135299 0.105921 -1.465495 H 1.039349 -1.117034 -0.824670 H -0.636993 -1.615129 -1.252409 Methanol-30water-NPT-pos-1_00802 FINAL SINGLE POINT ENERGY -115.608983337328 Magnitude (Debye) : 1.85110 O -0.453027 -0.593480 0.528663 H 0.256881 -0.056198 0.857735 C -0.029021 -0.817455 -0.833384 H -0.117399 0.092089 -1.446142 H 1.029261 -1.144556 -0.826354 H -0.666248 -1.625017 -1.262022 Methanol-30water-NPT-pos-1_00803 FINAL SINGLE POINT ENERGY -115.608995296762 Magnitude (Debye) : 1.84110 O -0.454826 -0.589202 0.521429 H 0.246799 -0.037890 0.859684 C -0.030552 -0.823104 -0.830348 H -0.100677 0.077821 -1.425528 H 1.015298 -1.171839 -0.829296 H -0.691091 -1.629126 -1.269268 Methanol-30water-NPT-pos-1_00804 FINAL SINGLE POINT ENERGY -115.608944065580 Magnitude (Debye) : 1.82738 O -0.456729 -0.585099 0.513480 H 0.240576 -0.013063 0.864019 C -0.032473 -0.829821 -0.827007 H -0.085489 0.067440 -1.407510 H 0.999023 -1.199452 -0.833111 H -0.709154 -1.624588 -1.272362 Methanol-30water-NPT-pos-1_00805 FINAL SINGLE POINT ENERGY -115.609046654570 Magnitude (Debye) : 1.80355 O -0.458532 -0.580980 0.505155 H 0.234142 0.014897 0.868170 C -0.034911 -0.837795 -0.823397 H -0.071820 0.064146 -1.395156 H 0.982521 -1.228056 -0.837378 H -0.719960 -1.610874 -1.270773 Methanol-30water-NPT-pos-1_00806 FINAL SINGLE POINT ENERGY -115.609263952384 Magnitude (Debye) : 1.76600 O -0.460039 -0.576632 0.496830 H 0.223438 0.042246 0.869362 C -0.037852 -0.846818 -0.819633 H -0.059240 0.068295 -1.389612 H 0.967774 -1.258154 -0.841687 H -0.725015 -1.589705 -1.265273 Methanol-30water-NPT-pos-1_00807 FINAL SINGLE POINT ENERGY -115.609168191592 Magnitude (Debye) : 1.71640 O -0.461160 -0.571911 0.488849 H 0.206100 0.066341 0.865619 C -0.041082 -0.856311 -0.815919 H -0.047052 0.077074 -1.389917 H 0.956006 -1.289821 -0.845658 H -0.727757 -1.564814 -1.257911 Methanol-30water-NPT-pos-1_00808 FINAL SINGLE POINT ENERGY -115.608542086995 Magnitude (Debye) : 1.66175 O -0.461941 -0.566786 0.481479 H 0.182021 0.086367 0.856252 C -0.044186 -0.865506 -0.812482 H -0.034529 0.085877 -1.393878 H 0.947288 -1.322575 -0.848935 H -0.733071 -1.541276 -1.251710 Methanol-30water-NPT-pos-1_00809 FINAL SINGLE POINT ENERGY -115.607958604276 Magnitude (Debye) : 1.61239 O -0.462560 -0.561356 0.474883 H 0.153236 0.103590 0.841958 C -0.046665 -0.873720 -0.809536 H -0.021080 0.090152 -1.399179 H 0.940575 -1.355471 -0.851178 H -0.745788 -1.523893 -1.249704 Methanol-30water-NPT-pos-1_00810 FINAL SINGLE POINT ENERGY -115.607955655956 Magnitude (Debye) : 1.57917 O -0.463279 -0.555827 0.469119 H 0.123352 0.121160 0.824594 C -0.048179 -0.880612 -0.807320 H -0.006319 0.086642 -1.404092 H 0.934141 -1.387373 -0.852079 H -0.768219 -1.514907 -1.253358 Methanol-30water-NPT-pos-1_00811 FINAL SINGLE POINT ENERGY -115.608348977344 Magnitude (Debye) : 1.57020 O -0.464361 -0.550448 0.464162 H 0.096355 0.143084 0.806457 C -0.048727 -0.886278 -0.806136 H 0.009950 0.073904 -1.407771 H 0.926183 -1.417279 -0.851383 H -0.798506 -1.512859 -1.261564 Methanol-30water-NPT-pos-1_00812 FINAL SINGLE POINT ENERGY -115.608614332282 Magnitude (Debye) : 1.58733 O -0.465958 -0.545382 0.459979 H 0.074810 0.172161 0.789093 C -0.048615 -0.891130 -0.806273 H 0.027798 0.052440 -1.410352 H 0.915354 -1.444582 -0.848910 H -0.831594 -1.513852 -1.271318 Methanol-30water-NPT-pos-1_00813 FINAL SINGLE POINT ENERGY -115.608380940646 Magnitude (Debye) : 1.62412 O -0.468033 -0.540583 0.456583 H 0.058544 0.207901 0.772405 C -0.048286 -0.895704 -0.807886 H 0.047262 0.024634 -1.412955 H 0.901120 -1.469231 -0.844561 H -0.861739 -1.513821 -1.279341 Methanol-30water-NPT-pos-1_00814 FINAL SINGLE POINT ENERGY -115.607645509305 Magnitude (Debye) : 1.66799 O -0.470395 -0.535796 0.454032 H 0.045095 0.246465 0.754937 C -0.048170 -0.900515 -0.810923 H 0.068441 -0.005586 -1.417524 H 0.883869 -1.491768 -0.838308 H -0.884447 -1.509949 -1.283255 Methanol-30water-NPT-pos-1_00815 FINAL SINGLE POINT ENERGY -115.607028349303 Magnitude (Debye) : 1.70625 O -0.472807 -0.530680 0.452353 H 0.031419 0.282657 0.735016 C -0.048619 -0.905970 -0.815144 H 0.091541 -0.033644 -1.426324 H 0.864795 -1.513233 -0.830168 H -0.897299 -1.501081 -1.282038 Methanol-30water-NPT-pos-1_00816 FINAL SINGLE POINT ENERGY -115.607343635839 Magnitude (Debye) : 1.73157 O -0.475076 -0.524946 0.451498 H 0.015292 0.312114 0.711663 C -0.049851 -0.912268 -0.820212 H 0.116770 -0.055851 -1.440965 H 0.845551 -1.534905 -0.820195 H -0.900181 -1.487669 -1.276081 Methanol-30water-NPT-pos-1_00817 FINAL SINGLE POINT ENERGY -115.608508655706 Magnitude (Debye) : 1.74369 O -0.477095 -0.518445 0.451332 H -0.004110 0.332574 0.684930 C -0.051879 -0.919314 -0.825804 H 0.144062 -0.071002 -1.461306 H 0.827734 -1.557903 -0.808481 H -0.895348 -1.471637 -1.267140 Methanol-30water-NPT-pos-1_00818 FINAL SINGLE POINT ENERGY -115.609436070711 Magnitude (Debye) : 1.74777 O -0.478844 -0.511199 0.451639 H -0.026153 0.344471 0.655831 C -0.054444 -0.926724 -0.831650 H 0.172817 -0.080794 -1.485106 H 0.812320 -1.582760 -0.795187 H -0.887332 -1.456158 -1.258156 Methanol-30water-NPT-pos-1_00819 FINAL SINGLE POINT ENERGY -115.609292260281 Magnitude (Debye) : 1.75137 O -0.480387 -0.503414 0.452143 H -0.048901 0.351035 0.626073 C -0.057046 -0.933967 -0.837509 H 0.201905 -0.088731 -1.508793 H 0.799310 -1.609153 -0.780585 H -0.882154 -1.445035 -1.252723 Methanol-30water-NPT-pos-1_00820 FINAL SINGLE POINT ENERGY -115.608578980417 Magnitude (Debye) : 1.76109 O -0.481836 -0.495439 0.452531 H -0.069576 0.357637 0.597616 C -0.059135 -0.940585 -0.843144 H 0.229945 -0.098478 -1.528726 H 0.787766 -1.635988 -0.765094 H -0.885174 -1.441323 -1.253879 Methanol-30water-NPT-pos-1_00821 FINAL SINGLE POINT ENERGY -115.608312879887 Magnitude (Debye) : 1.78038 O -0.483290 -0.487639 0.452504 H -0.085605 0.369744 0.572067 C -0.060410 -0.946403 -0.848380 H 0.255644 -0.112692 -1.542186 H 0.776209 -1.661786 -0.749274 H -0.898143 -1.445637 -1.262602 Methanol-30water-NPT-pos-1_00822 FINAL SINGLE POINT ENERGY -115.608441962308 Magnitude (Debye) : 1.80876 O -0.484765 -0.480207 0.451818 H -0.095972 0.389818 0.550165 C -0.060980 -0.951580 -0.853136 H 0.278076 -0.132490 -1.547857 H 0.763166 -1.685172 -0.733763 H -0.917996 -1.455631 -1.277254 Methanol-30water-NPT-pos-1_00823 FINAL SINGLE POINT ENERGY -115.608056615746 Magnitude (Debye) : 1.84207 O -0.486163 -0.473049 0.450300 H -0.101764 0.415568 0.531809 C -0.061248 -0.956499 -0.857361 H 0.296899 -0.157304 -1.545984 H 0.747632 -1.705257 -0.719161 H -0.938791 -1.467300 -1.294572 Methanol-30water-NPT-pos-1_00824 FINAL SINGLE POINT ENERGY -115.606922673511 Magnitude (Debye) : 1.87349 O -0.487330 -0.465875 0.447840 H -0.105324 0.441457 0.516512 C -0.061712 -0.961606 -0.860947 H 0.312518 -0.184948 -1.538339 H 0.729353 -1.721870 -0.705909 H -0.954683 -1.476776 -1.311166 Methanol-30water-NPT-pos-1_00825 FINAL SINGLE POINT ENERGY -115.605804747655 Magnitude (Debye) : 1.89587 O -0.488137 -0.458385 0.444377 H -0.108911 0.461796 0.503782 C -0.062822 -0.967304 -0.863700 H 0.326126 -0.211956 -1.527944 H 0.708905 -1.735619 -0.694198 H -0.961754 -1.481376 -1.324481 Methanol-30water-NPT-pos-1_00826 FINAL SINGLE POINT ENERGY -115.605710060209 Magnitude (Debye) : 1.90428 O -0.488538 -0.450414 0.439891 H -0.113860 0.473012 0.493251 C -0.064907 -0.973874 -0.865378 H 0.339450 -0.234437 -1.518334 H 0.687582 -1.747788 -0.683939 H -0.958619 -1.479910 -1.333174 Methanol-30water-NPT-pos-1_00827 FINAL SINGLE POINT ENERGY -115.606849249792 Magnitude (Debye) : 1.89714 O -0.488581 -0.441987 0.434399 H -0.120256 0.474599 0.484679 C -0.068095 -0.981379 -0.865774 H 0.354077 -0.249514 -1.512279 H 0.667103 -1.760013 -0.674812 H -0.946530 -1.472677 -1.337254 Methanol-30water-NPT-pos-1_00828 FINAL SINGLE POINT ENERGY -115.608175562829 Magnitude (Debye) : 1.87580 O -0.488400 -0.433328 0.427939 H -0.126879 0.469296 0.477950 C -0.072205 -0.989570 -0.864784 H 0.370598 -0.256725 -1.510526 H 0.649150 -1.773776 -0.666385 H -0.929312 -1.461381 -1.338139 Methanol-30water-NPT-pos-1_00829 FINAL SINGLE POINT ENERGY -115.608390757730 Magnitude (Debye) : 1.84374 O -0.488195 -0.424822 0.420553 H -0.131404 0.462514 0.473068 C -0.076717 -0.997917 -0.862388 H 0.388246 -0.258275 -1.511570 H 0.634845 -1.789856 -0.658285 H -0.912960 -1.448875 -1.338536 Methanol-30water-NPT-pos-1_00830 FINAL SINGLE POINT ENERGY -115.607752328149 Magnitude (Debye) : 1.80613 O -0.488184 -0.416902 0.412291 H -0.131120 0.460453 0.470101 C -0.080894 -1.005797 -0.858613 H 0.405351 -0.257909 -1.512666 H 0.624385 -1.808010 -0.650340 H -0.904177 -1.438382 -1.341748 Methanol-30water-NPT-pos-1_00831 FINAL SINGLE POINT ENERGY -115.607650228556 Magnitude (Debye) : 1.76947 O -0.488528 -0.409840 0.403219 H -0.124199 0.466802 0.468990 C -0.084084 -1.012740 -0.853547 H 0.420132 -0.259383 -1.511178 H 0.616983 -1.827070 -0.642622 H -0.907494 -1.432032 -1.350071 Methanol-30water-NPT-pos-1_00832 FINAL SINGLE POINT ENERGY -115.608129665078 Magnitude (Debye) : 1.74064 O -0.489268 -0.403583 0.393448 H -0.110800 0.480174 0.469303 C -0.086018 -1.018606 -0.847432 H 0.431309 -0.265428 -1.505450 H 0.611175 -1.845390 -0.635357 H -0.922559 -1.429616 -1.363071 Methanol-30water-NPT-pos-1_00833 FINAL SINGLE POINT ENERGY -115.608052081267 Magnitude (Debye) : 1.72408 O -0.490335 -0.397803 0.383140 H -0.092897 0.495004 0.470195 C -0.086856 -1.023560 -0.840667 H 0.438419 -0.277302 -1.495144 H 0.605313 -1.861406 -0.628776 H -0.944383 -1.428912 -1.377536 Methanol-30water-NPT-pos-1_00834 FINAL SINGLE POINT ENERGY -115.607213191375 Magnitude (Debye) : 1.71899 O -0.491632 -0.392094 0.372507 H -0.073083 0.504879 0.470619 C -0.086999 -1.027931 -0.833687 H 0.441953 -0.294696 -1.481266 H 0.598047 -1.874105 -0.622946 H -0.966280 -1.427239 -1.389186 Methanol-30water-NPT-pos-1_00835 FINAL SINGLE POINT ENERGY -115.606500262148 Magnitude (Debye) : 1.71949 O -0.493101 -0.386148 0.361791 H -0.053479 0.505268 0.469654 C -0.086894 -1.032090 -0.826849 H 0.443364 -0.315856 -1.466031 H 0.588652 -1.883311 -0.617670 H -0.982597 -1.422693 -1.394438 Methanol-30water-NPT-pos-1_00836 FINAL SINGLE POINT ENERGY -115.606665422170 Magnitude (Debye) : 1.71810 O -0.494756 -0.379824 0.351238 H -0.035127 0.494658 0.466791 C -0.086929 -1.036372 -0.820382 H 0.444872 -0.337972 -1.452489 H 0.577157 -1.889740 -0.612462 H -0.989974 -1.414570 -1.391307 Methanol-30water-NPT-pos-1_00837 FINAL SINGLE POINT ENERGY -115.607622903717 Magnitude (Debye) : 1.70969 O -0.496697 -0.373155 0.341066 H -0.017673 0.474721 0.462137 C -0.087370 -1.041013 -0.814393 H 0.448924 -0.358006 -1.443775 H 0.564291 -1.894840 -0.606591 H -0.987641 -1.403313 -1.379657 Methanol-30water-NPT-pos-1_00838 FINAL SINGLE POINT ENERGY -115.608595165516 Magnitude (Debye) : 1.69378 O -0.499095 -0.366325 0.331435 H 0.000756 0.449902 0.456501 C -0.088273 -1.046057 -0.808917 H 0.457305 -0.373890 -1.441984 H 0.551258 -1.900401 -0.599205 H -0.977456 -1.390387 -1.361234 Methanol-30water-NPT-pos-1_00839 FINAL SINGLE POINT ENERGY -115.608737111060 Magnitude (Debye) : 1.67418 O -0.502160 -0.359588 0.322433 H 0.023130 0.426053 0.451245 C -0.089396 -1.051323 -0.803954 H 0.470304 -0.385502 -1.447239 H 0.539355 -1.908003 -0.589510 H -0.963826 -1.378129 -1.339573 Methanol-30water-NPT-pos-1_00840 FINAL SINGLE POINT ENERGY -115.608071024668 Magnitude (Debye) : 1.65698 O -0.506047 -0.353108 0.314096 H 0.052051 0.407714 0.447814 C -0.090206 -1.056475 -0.799488 H 0.486583 -0.394646 -1.457651 H 0.529514 -1.918429 -0.576970 H -0.953022 -1.369417 -1.319488 Methanol-30water-NPT-pos-1_00841 FINAL SINGLE POINT ENERGY -115.607319754994 Magnitude (Debye) : 1.64817 O -0.510731 -0.346808 0.306447 H 0.087673 0.395399 0.447086 C -0.090075 -1.061193 -0.795508 H 0.503804 -0.404082 -1.470208 H 0.521947 -1.931330 -0.561461 H -0.951063 -1.366875 -1.305634 Methanol-30water-NPT-pos-1_00842 FINAL SINGLE POINT ENERGY -115.606857449457 Magnitude (Debye) : 1.65190 O -0.515970 -0.340377 0.299509 H 0.126889 0.385531 0.449080 C -0.088614 -1.065351 -0.792085 H 0.519509 -0.416387 -1.481900 H 0.516087 -1.945321 -0.543298 H -0.960387 -1.371709 -1.300359 Methanol-30water-NPT-pos-1_00843 FINAL SINGLE POINT ENERGY -115.606397989815 Magnitude (Debye) : 1.66912 O -0.521400 -0.333448 0.293288 H 0.164693 0.373108 0.453223 C -0.085898 -1.069092 -0.789415 H 0.531790 -0.433225 -1.490495 H 0.510848 -1.958465 -0.523142 H -0.977996 -1.383112 -1.302550 Methanol-30water-NPT-pos-1_00844 FINAL SINGLE POINT ENERGY -115.605910242039 Magnitude (Debye) : 1.69692 O -0.526671 -0.325759 0.287753 H 0.196226 0.354319 0.458848 C -0.082385 -1.072753 -0.787734 H 0.539662 -0.455070 -1.494893 H 0.505065 -1.968885 -0.501805 H -0.997223 -1.398864 -1.308688 Methanol-30water-NPT-pos-1_00845 FINAL SINGLE POINT ENERGY -115.605969513841 Magnitude (Debye) : 1.72931 O -0.531545 -0.317226 0.282830 H 0.218236 0.327701 0.465601 C -0.078675 -1.076732 -0.787172 H 0.543248 -0.481174 -1.495241 H 0.497895 -1.975268 -0.480040 H -1.011148 -1.416455 -1.314868 Methanol-30water-NPT-pos-1_00846 FINAL SINGLE POINT ENERGY -115.606875422270 Magnitude (Debye) : 1.75996 O -0.535941 -0.307944 0.278393 H 0.229969 0.294286 0.473707 C -0.075344 -1.081388 -0.787678 H 0.543802 -0.509697 -1.492889 H 0.489082 -1.977155 -0.458360 H -1.014862 -1.433844 -1.318140 Methanol-30water-NPT-pos-1_00847 FINAL SINGLE POINT ENERGY -115.608176133514 Magnitude (Debye) : 1.78513 O -0.539962 -0.298155 0.274263 H 0.233645 0.257325 0.484125 C -0.072870 -1.086965 -0.789007 H 0.543528 -0.538028 -1.490133 H 0.479045 -1.975000 -0.436936 H -1.006252 -1.449757 -1.316990 Methanol-30water-NPT-pos-1_00848 FINAL SINGLE POINT ENERGY -115.609152186173 Magnitude (Debye) : 1.80451 O -0.543878 -0.288199 0.270206 H 0.234203 0.221511 0.498537 C -0.071563 -1.093541 -0.790771 H 0.545029 -0.563393 -1.489576 H 0.468813 -1.970039 -0.415568 H -0.986155 -1.463823 -1.311463 Methanol-30water-NPT-pos-1_00849 FINAL SINGLE POINT ENERGY -115.609604597089 Magnitude (Debye) : 1.81934 O -0.548017 -0.278412 0.265954 H 0.237485 0.191262 0.518888 C -0.071463 -1.100969 -0.792518 H 0.550354 -0.583744 -1.493061 H 0.459810 -1.963940 -0.393788 H -0.958346 -1.476686 -1.303196 Methanol-30water-NPT-pos-1_00850 FINAL SINGLE POINT ENERGY -115.609511901960 Magnitude (Debye) : 1.82990 O -0.552555 -0.268982 0.261285 H 0.246710 0.168467 0.546300 C -0.072248 -1.108870 -0.793813 H 0.560050 -0.598511 -1.500670 H 0.453496 -1.958289 -0.371087 H -0.929225 -1.490062 -1.295306 Methanol-30water-NPT-pos-1_00851 FINAL SINGLE POINT ENERGY -115.608713565162 Magnitude (Debye) : 1.83574 O -0.557355 -0.259895 0.256101 H 0.259868 0.151541 0.579911 C -0.073284 -1.116718 -0.794302 H 0.572882 -0.608707 -1.510556 H 0.450932 -1.954050 -0.347238 H -0.906433 -1.506369 -1.291675 Methanol-30water-NPT-pos-1_00852 FINAL SINGLE POINT ENERGY -115.607726044674 Magnitude (Debye) : 1.83748 O -0.562056 -0.251025 0.250434 H 0.271025 0.136914 0.616909 C -0.073909 -1.124034 -0.793767 H 0.586440 -0.616287 -1.519786 H 0.452406 -1.951261 -0.322566 H -0.895758 -1.527517 -1.295181 Methanol-30water-NPT-pos-1_00853 FINAL SINGLE POINT ENERGY -115.607210151982 Magnitude (Debye) : 1.83724 O -0.566295 -0.242260 0.244379 H 0.273900 0.121217 0.653731 C -0.073785 -1.130592 -0.792206 H 0.598105 -0.623312 -1.525506 H 0.457329 -1.949122 -0.298012 H -0.897812 -1.553305 -1.305656 Methanol-30water-NPT-pos-1_00854 FINAL SINGLE POINT ENERGY -115.607111673036 Magnitude (Debye) : 1.83726 O -0.569864 -0.233574 0.238024 H 0.264504 0.102456 0.687390 C -0.073003 -1.136470 -0.789815 H 0.605837 -0.631328 -1.525778 H 0.464458 -1.946427 -0.274910 H -0.907878 -1.581059 -1.319631 Methanol-30water-NPT-pos-1_00855 FINAL SINGLE POINT ENERGY -115.607274163437 Magnitude (Debye) : 1.83833 O -0.572769 -0.225023 0.231395 H 0.242179 0.080234 0.716384 C -0.071899 -1.141921 -0.786837 H 0.608619 -0.641074 -1.519940 H 0.472328 -1.942072 -0.254580 H -0.919099 -1.606983 -1.332221 Methanol-30water-NPT-pos-1_00856 FINAL SINGLE POINT ENERGY -115.607602762837 Magnitude (Debye) : 1.83992 O -0.575227 -0.216732 0.224424 H 0.209746 0.055570 0.741225 C -0.070839 -1.147201 -0.783429 H 0.606642 -0.652386 -1.508687 H 0.479677 -1.935455 -0.237933 H -0.925644 -1.627747 -1.339163 Methanol-30water-NPT-pos-1_00857 FINAL SINGLE POINT ENERGY -115.607904401079 Magnitude (Debye) : 1.84127 O -0.577631 -0.208868 0.216932 H 0.172940 0.030432 0.764611 C -0.070127 -1.152475 -0.779590 H 0.601283 -0.664247 -1.493971 H 0.485727 -1.926683 -0.225212 H -0.924133 -1.641303 -1.337808 Methanol-30water-NPT-pos-1_00858 FINAL SINGLE POINT ENERGY -115.608259624743 Magnitude (Debye) : 1.84174 O -0.580430 -0.201583 0.208672 H 0.138529 0.006878 0.790637 C -0.069963 -1.157772 -0.775180 H 0.594845 -0.675007 -1.478663 H 0.490306 -1.916592 -0.215926 H -0.913913 -1.647151 -1.327397 Methanol-30water-NPT-pos-1_00859 FINAL SINGLE POINT ENERGY -115.608799565722 Magnitude (Debye) : 1.84046 O -0.583911 -0.194952 0.199479 H 0.110860 -0.014079 0.822383 C -0.070398 -1.162972 -0.769964 H 0.589937 -0.682868 -1.465869 H 0.493810 -1.906598 -0.208947 H -0.897035 -1.646420 -1.309124 Methanol-30water-NPT-pos-1_00860 FINAL SINGLE POINT ENERGY -115.608788813430 Magnitude (Debye) : 1.83629 O -0.588046 -0.188937 0.189449 H 0.089167 -0.032976 0.859107 C -0.071247 -1.167786 -0.763686 H 0.588525 -0.686600 -1.457903 H 0.497022 -1.898358 -0.202788 H -0.878124 -1.641888 -1.286105 Methanol-30water-NPT-pos-1_00861 FINAL SINGLE POINT ENERGY -115.607625638761 Magnitude (Debye) : 1.82842 O -0.592552 -0.183435 0.178952 H 0.068683 -0.051165 0.896108 C -0.072055 -1.171779 -0.756149 H 0.591060 -0.686206 -1.455388 H 0.500773 -1.893294 -0.196002 H -0.863679 -1.637620 -1.262922 Methanol-30water-NPT-pos-1_00862 FINAL SINGLE POINT ENERGY -115.606479021631 Magnitude (Debye) : 1.81661 O -0.597110 -0.178342 0.168449 H 0.044120 -0.069701 0.927413 C -0.072234 -1.174502 -0.747301 H 0.596305 -0.683031 -1.457121 H 0.505534 -1.892115 -0.187607 H -0.859915 -1.637713 -1.244171 Methanol-30water-NPT-pos-1_00863 FINAL SINGLE POINT ENERGY -115.606803489338 Magnitude (Debye) : 1.80132 O -0.601515 -0.173588 0.158325 H 0.012111 -0.088847 0.948510 C -0.071380 -1.175713 -0.737334 H 0.601975 -0.679253 -1.460782 H 0.511103 -1.894562 -0.177347 H -0.869296 -1.644223 -1.232174 Methanol-30water-NPT-pos-1_00864 FINAL SINGLE POINT ENERGY -115.608149715571 Magnitude (Debye) : 1.78383 O -0.605721 -0.169134 0.148791 H -0.028014 -0.108176 0.957815 C -0.069509 -1.175523 -0.726699 H 0.605682 -0.677118 -1.463915 H 0.516593 -1.899474 -0.165642 H -0.888603 -1.655953 -1.225733 Methanol-30water-NPT-pos-1_00865 FINAL SINGLE POINT ENERGY -115.609043775529 Magnitude (Debye) : 1.76597 O -0.609845 -0.164957 0.139842 H -0.074278 -0.126881 0.957303 C -0.066976 -1.174316 -0.715961 H 0.605682 -0.678336 -1.464632 H 0.520731 -1.905147 -0.153280 H -0.910883 -1.669510 -1.221363 Methanol-30water-NPT-pos-1_00866 FINAL SINGLE POINT ENERGY -115.608813149228 Magnitude (Debye) : 1.75001 O -0.614124 -0.161028 0.131250 H -0.122590 -0.144116 0.952529 C -0.064236 -1.172561 -0.705606 H 0.601267 -0.683763 -1.461992 H 0.522300 -1.909794 -0.141017 H -0.929017 -1.681328 -1.215477 Methanol-30water-NPT-pos-1_00867 FINAL SINGLE POINT ENERGY -115.608161213923 Magnitude (Debye) : 1.73863 O -0.618843 -0.157290 0.122649 H -0.168103 -0.159307 0.951296 C -0.061697 -1.170678 -0.695950 H 0.592902 -0.693305 -1.456156 H 0.520527 -1.911982 -0.129272 H -0.937946 -1.688952 -1.205688 Methanol-30water-NPT-pos-1_00868 FINAL SINGLE POINT ENERGY -115.608250427406 Magnitude (Debye) : 1.73387 O -0.624185 -0.153648 0.113766 H -0.207598 -0.172317 0.959898 C -0.059676 -1.168993 -0.687117 H 0.582174 -0.705984 -1.448385 H 0.515293 -1.910931 -0.117970 H -0.935326 -1.691433 -1.191155 Methanol-30water-NPT-pos-1_00869 FINAL SINGLE POINT ENERGY -115.608812056110 Magnitude (Debye) : 1.73545 O -0.630123 -0.149983 0.104698 H -0.241353 -0.183251 0.978657 C -0.058379 -1.167719 -0.679072 H 0.571541 -0.720167 -1.440817 H 0.507189 -1.906641 -0.106530 H -0.921543 -1.689367 -1.172547 Methanol-30water-NPT-pos-1_00870 FINAL SINGLE POINT ENERGY -115.608509324154 Magnitude (Debye) : 1.74053 O -0.636468 -0.146175 0.095922 H -0.272383 -0.192130 1.001590 C -0.057862 -1.166939 -0.671663 H 0.563768 -0.733991 -1.435847 H 0.497428 -1.899802 -0.093961 H -0.899620 -1.684859 -1.151950 Methanol-30water-NPT-pos-1_00871 FINAL SINGLE POINT ENERGY -115.607113105580 Magnitude (Debye) : 1.74529 O -0.643020 -0.142118 0.088030 H -0.304011 -0.198829 1.020593 C -0.057972 -1.166572 -0.664694 H 0.561085 -0.745961 -1.435138 H 0.487604 -1.891511 -0.079077 H -0.874939 -1.681364 -1.132664 Methanol-30water-NPT-pos-1_00872 FINAL SINGLE POINT ENERGY -115.605916844343 Magnitude (Debye) : 1.74647 O -0.649660 -0.137726 0.081454 H -0.338224 -0.203281 1.029498 C -0.058341 -1.166397 -0.658008 H 0.564367 -0.755464 -1.438706 H 0.479304 -1.882826 -0.060842 H -0.854146 -1.683055 -1.118585 Methanol-30water-NPT-pos-1_00873 FINAL SINGLE POINT ENERGY -115.606304758487 Magnitude (Debye) : 1.74224 O -0.656366 -0.132937 0.076343 H -0.375304 -0.205666 1.025980 C -0.058543 -1.166174 -0.651572 H 0.572857 -0.762872 -1.444706 H 0.473644 -1.874317 -0.038774 H -0.842636 -1.693258 -1.112779 Methanol-30water-NPT-pos-1_00874 FINAL SINGLE POINT ENERGY -115.607878900163 Magnitude (Debye) : 1.73326 O -0.663189 -0.127719 0.072523 H -0.414035 -0.206523 1.012143 C -0.058348 -1.165838 -0.645530 H 0.584594 -0.769187 -1.450125 H 0.470911 -1.865796 -0.013256 H -0.841599 -1.712474 -1.115764 Methanol-30water-NPT-pos-1_00875 FINAL SINGLE POINT ENERGY -115.608741833594 Magnitude (Debye) : 1.72338 O -0.670226 -0.122068 0.069508 H -0.452152 -0.206777 0.994376 C -0.057833 -1.165564 -0.640151 H 0.597216 -0.775498 -1.451862 H 0.470516 -1.856418 0.014449 H -0.847431 -1.737786 -1.125063 Methanol-30water-NPT-pos-1_00876 FINAL SINGLE POINT ENERGY -115.608213655396 Magnitude (Debye) : 1.71865 O -0.677566 -0.116002 0.066616 H -0.487174 -0.207647 0.981696 C -0.057256 -1.165664 -0.635672 H 0.608713 -0.782555 -1.447614 H 0.471287 -1.845066 0.042499 H -0.854204 -1.764389 -1.136581 Methanol-30water-NPT-pos-1_00877 FINAL SINGLE POINT ENERGY -115.607598233286 Magnitude (Debye) : 1.72427 O -0.685236 -0.109571 0.063262 H -0.517616 -0.210257 0.981305 C -0.056892 -1.166414 -0.632178 H 0.617918 -0.790549 -1.436381 H 0.471914 -1.830847 0.068956 H -0.856521 -1.787645 -1.146352 Methanol-30water-NPT-pos-1_00878 FINAL SINGLE POINT ENERGY -115.607664670519 Magnitude (Debye) : 1.74177 O -0.693164 -0.102875 0.059299 H -0.543782 -0.215049 0.993426 C -0.056964 -1.167978 -0.629567 H 0.624748 -0.799060 -1.418640 H 0.471344 -1.813480 0.092265 H -0.850965 -1.804300 -1.151550 Methanol-30water-NPT-pos-1_00879 FINAL SINGLE POINT ENERGY -115.607769061253 Magnitude (Debye) : 1.76880 O -0.701218 -0.096064 0.055049 H -0.567245 -0.221557 1.011067 C -0.057628 -1.170381 -0.627577 H 0.630226 -0.807109 -1.396255 H 0.469041 -1.793466 0.111601 H -0.836431 -1.812903 -1.150824 Methanol-30water-NPT-pos-1_00880 FINAL SINGLE POINT ENERGY -115.607523392888 Magnitude (Debye) : 1.80130 O -0.709277 -0.089310 0.050994 H -0.589665 -0.228794 1.025006 C -0.058965 -1.173494 -0.625838 H 0.636226 -0.813336 -1.372050 H 0.465072 -1.772047 0.127040 H -0.814114 -1.813912 -1.144403 Methanol-30water-NPT-pos-1_00881 FINAL SINGLE POINT ENERGY -115.607106518911 Magnitude (Debye) : 1.83507 O -0.717263 -0.082764 0.047486 H -0.612116 -0.235797 1.028411 C -0.060928 -1.177014 -0.623935 H 0.644842 -0.816363 -1.349008 H 0.460053 -1.751000 0.139534 H -0.787455 -1.809759 -1.134163 Methanol-30water-NPT-pos-1_00882 FINAL SINGLE POINT ENERGY -115.606685961071 Magnitude (Debye) : 1.86589 O -0.725148 -0.076548 0.044623 H -0.635010 -0.241997 1.018778 C -0.063273 -1.180452 -0.621479 H 0.657443 -0.815291 -1.329247 H 0.454929 -1.732283 0.150633 H -0.761829 -1.804685 -1.123536 Methanol-30water-NPT-pos-1_00883 FINAL SINGLE POINT ENERGY -115.606400023819 Magnitude (Debye) : 1.88987 O -0.732934 -0.070739 0.042221 H -0.658225 -0.247416 0.998356 C -0.065559 -1.183191 -0.618175 H 0.673838 -0.810140 -1.313274 H 0.450615 -1.717612 0.161968 H -0.743321 -1.803785 -1.116777 Methanol-30water-NPT-pos-1_00884 FINAL SINGLE POINT ENERGY -115.606406821726 Magnitude (Debye) : 1.90496 O -0.740638 -0.065370 0.039827 H -0.681341 -0.252769 0.973806 C -0.067330 -1.184688 -0.613907 H 0.692158 -0.801912 -1.300054 H 0.447577 -1.708059 0.174626 H -0.736126 -1.810735 -1.117115 Methanol-30water-NPT-pos-1_00885 FINAL SINGLE POINT ENERGY -115.606552629674 Magnitude (Debye) : 1.91208 O -0.748262 -0.060440 0.036833 H -0.703960 -0.259300 0.954402 C -0.068355 -1.184704 -0.608799 H 0.709555 -0.792224 -1.287780 H 0.445545 -1.703847 0.188693 H -0.739983 -1.825324 -1.124709 Methanol-30water-NPT-pos-1_00886 FINAL SINGLE POINT ENERGY -115.606627681085 Magnitude (Debye) : 1.91446 O -0.755769 -0.055963 0.032753 H -0.726053 -0.268017 0.947599 C -0.068707 -1.183368 -0.603144 H 0.723227 -0.782773 -1.274755 H 0.443545 -1.704399 0.203234 H -0.750377 -1.843419 -1.136507 Methanol-30water-NPT-pos-1_00887 FINAL SINGLE POINT ENERGY -115.606319336346 Magnitude (Debye) : 1.91570 O -0.763097 -0.052028 0.027554 H -0.748022 -0.278537 0.953902 C -0.068624 -1.181013 -0.597246 H 0.731240 -0.774893 -1.259973 H 0.440245 -1.708613 0.216704 H -0.761306 -1.859429 -1.148166 Methanol-30water-NPT-pos-1_00888 FINAL SINGLE POINT ENERGY -115.605449715895 Magnitude (Debye) : 1.91766 O -0.770183 -0.048810 0.021668 H -0.770383 -0.288833 0.966643 C -0.068374 -1.178002 -0.591297 H 0.732973 -0.769306 -1.243370 H 0.434403 -1.715205 0.227544 H -0.767795 -1.868693 -1.155968 Methanol-30water-NPT-pos-1_00889 FINAL SINGLE POINT ENERGY -115.604728870190 Magnitude (Debye) : 1.91966 O -0.776990 -0.046493 0.015688 H -0.793437 -0.296307 0.976932 C -0.068200 -1.174639 -0.585356 H 0.729243 -0.766034 -1.225820 H 0.425221 -1.723018 0.234714 H -0.766939 -1.868519 -1.157709 Methanol-30water-NPT-pos-1_00890 FINAL SINGLE POINT ENERGY -115.605141926307 Magnitude (Debye) : 1.91952 O -0.783517 -0.045191 0.010082 H -0.817238 -0.298970 0.978159 C -0.068313 -1.171135 -0.579374 H 0.722162 -0.764446 -1.208959 H 0.412546 -1.731226 0.238009 H -0.758073 -1.858376 -1.152905 Methanol-30water-NPT-pos-1_00891 FINAL SINGLE POINT ENERGY -115.606671185470 Magnitude (Debye) : 1.91478 O -0.789786 -0.044915 0.005074 H -0.841721 -0.296005 0.967814 C -0.068853 -1.167581 -0.573229 H 0.714683 -0.763468 -1.194774 H 0.396907 -1.739431 0.238153 H -0.742702 -1.839853 -1.142831 Methanol-30water-NPT-pos-1_00892 FINAL SINGLE POINT ENERGY -115.608156619066 Magnitude (Debye) : 1.90329 O -0.795823 -0.045565 0.000617 H -0.866858 -0.287870 0.947809 C -0.069825 -1.163919 -0.566762 H 0.709773 -0.761979 -1.184945 H 0.379409 -1.747635 0.236659 H -0.724394 -1.816560 -1.130519 Methanol-30water-NPT-pos-1_00893 FINAL SINGLE POINT ENERGY -115.608499933737 Magnitude (Debye) : 1.88352 O -0.801643 -0.046940 -0.003592 H -0.892853 -0.276160 0.924156 C -0.071033 -1.159926 -0.559817 H 0.709404 -0.759312 -1.180092 H 0.361492 -1.756087 0.235473 H -0.708280 -1.793663 -1.120444 Methanol-30water-NPT-pos-1_00894 FINAL SINGLE POINT ENERGY -115.608200496670 Magnitude (Debye) : 1.85537 O -0.807218 -0.048788 -0.008023 H -0.920257 -0.263120 0.905386 C -0.072129 -1.155305 -0.552319 H 0.713866 -0.755578 -1.179342 H 0.344574 -1.765027 0.236421 H -0.699549 -1.776433 -1.117317 Methanol-30water-NPT-pos-1_00895 FINAL SINGLE POINT ENERGY -115.608657130682 Magnitude (Debye) : 1.82092 O -0.812491 -0.050876 -0.013076 H -0.949698 -0.250591 0.898621 C -0.072802 -1.149904 -0.544376 H 0.721843 -0.751592 -1.180559 H 0.329662 -1.774387 0.240619 H -0.700897 -1.767799 -1.123826 Methanol-30water-NPT-pos-1_00896 FINAL SINGLE POINT ENERGY -115.609421047727 Magnitude (Debye) : 1.78435 O -0.817429 -0.053070 -0.018769 H -0.981136 -0.238964 0.904763 C -0.072977 -1.143908 -0.536339 H 0.731163 -0.748476 -1.181094 H 0.317116 -1.783609 0.248106 H -0.710785 -1.766726 -1.138889 Methanol-30water-NPT-pos-1_00897 FINAL SINGLE POINT ENERGY -115.608743872265 Magnitude (Debye) : 1.74988 O -0.822069 -0.055329 -0.024700 H -1.013357 -0.227316 0.917776 C -0.072811 -1.137793 -0.528690 H 0.739698 -0.747200 -1.178578 H 0.306684 -1.791671 0.257903 H -0.724456 -1.769254 -1.158309 Methanol-30water-NPT-pos-1_00898 FINAL SINGLE POINT ENERGY -115.606612939327 Magnitude (Debye) : 1.71929 O -0.826505 -0.057636 -0.030304 H -1.044386 -0.214545 0.928994 C -0.072551 -1.132133 -0.521861 H 0.746030 -0.748278 -1.171448 H 0.297757 -1.797353 0.268464 H -0.736519 -1.770986 -1.177059 Methanol-30water-NPT-pos-1_00899 FINAL SINGLE POINT ENERGY -115.604756515024 Magnitude (Debye) : 1.69140 O -0.830841 -0.059942 -0.035136 H -1.072292 -0.200178 0.931515 C -0.072431 -1.127435 -0.516117 H 0.749790 -0.751640 -1.159182 H 0.289683 -1.799608 0.278264 H -0.742800 -1.768771 -1.191069 Methanol-30water-NPT-pos-1_00900 FINAL SINGLE POINT ENERGY -115.604601356837 Magnitude (Debye) : 1.66419 O -0.835153 -0.062154 -0.038988 H -1.095756 -0.184507 0.922140 C -0.072636 -1.124072 -0.511545 H 0.751728 -0.756640 -1.142291 H 0.281993 -1.797901 0.286294 H -0.740969 -1.761197 -1.197944 Methanol-30water-NPT-pos-1_00901 FINAL SINGLE POINT ENERGY -115.606023681950 Magnitude (Debye) : 1.63778 O -0.839466 -0.064141 -0.041920 H -1.114385 -0.168396 0.901825 C -0.073291 -1.122262 -0.508082 H 0.753537 -0.762176 -1.122124 H 0.274516 -1.792391 0.292330 H -0.730580 -1.748541 -1.197122 Methanol-30water-NPT-pos-1_00902 FINAL SINGLE POINT ENERGY -115.607568207137 Magnitude (Debye) : 1.61547 O -0.843732 -0.065753 -0.044256 H -1.128939 -0.153024 0.875606 C -0.074426 -1.122044 -0.505538 H 0.757421 -0.766926 -1.100469 H 0.267387 -1.783938 0.296985 H -0.712997 -1.732651 -1.189901 Methanol-30water-NPT-pos-1_00903 FINAL SINGLE POINT ENERGY -115.607879219469 Magnitude (Debye) : 1.60175 O -0.847818 -0.066848 -0.046528 H -1.141291 -0.139566 0.851722 C -0.075927 -1.123251 -0.503627 H 0.765352 -0.769696 -1.078969 H 0.260969 -1.773923 0.301536 H -0.691296 -1.716826 -1.179458 Methanol-30water-NPT-pos-1_00904 FINAL SINGLE POINT ENERGY -115.607234091999 Magnitude (Debye) : 1.59858 O -0.851547 -0.067335 -0.049297 H -1.153671 -0.128810 0.838711 C -0.077494 -1.125511 -0.501987 H 0.778228 -0.769798 -1.058556 H 0.255697 -1.763935 0.307542 H -0.669868 -1.705475 -1.170544 Methanol-30water-NPT-pos-1_00905 FINAL SINGLE POINT ENERGY -115.606890422708 Magnitude (Debye) : 1.60411 O -0.854803 -0.067202 -0.052846 H -1.167010 -0.120868 0.840469 C -0.078694 -1.128339 -0.500254 H 0.795357 -0.767288 -1.039235 H 0.251865 -1.755372 0.316299 H -0.653196 -1.702995 -1.168237 Methanol-30water-NPT-pos-1_00906 FINAL SINGLE POINT ENERGY -115.607004566867 Magnitude (Debye) : 1.61464 O -0.857616 -0.066527 -0.057012 H -1.179841 -0.115276 0.853483 C -0.079146 -1.131337 -0.498197 H 0.814607 -0.762932 -1.020351 H 0.249414 -1.749097 0.328309 H -0.643734 -1.711746 -1.175514 Methanol-30water-NPT-pos-1_00907 FINAL SINGLE POINT ENERGY -115.606711972835 Magnitude (Debye) : 1.62681 O -0.860103 -0.065448 -0.061351 H -1.189206 -0.111387 0.869669 C -0.078692 -1.134369 -0.495828 H 0.833143 -0.757919 -1.001121 H 0.247833 -1.745282 0.342999 H -0.640423 -1.730453 -1.191237 Methanol-30water-NPT-pos-1_00908 FINAL SINGLE POINT ENERGY -115.605715537968 Magnitude (Debye) : 1.63825 O -0.862370 -0.064142 -0.065439 H -1.192417 -0.108644 0.881178 C -0.077407 -1.137549 -0.493343 H 0.848297 -0.753495 -0.981083 H 0.246256 -1.743519 0.358876 H -0.639509 -1.754798 -1.210739 Methanol-30water-NPT-pos-1_00909 FINAL SINGLE POINT ENERGY -115.604861767459 Magnitude (Debye) : 1.64790 O -0.864447 -0.062787 -0.069030 H -1.188046 -0.106651 0.883143 C -0.075473 -1.141098 -0.490953 H 0.858250 -0.750670 -0.960293 H 0.243701 -1.743092 0.374027 H -0.636755 -1.779552 -1.228317 Methanol-30water-NPT-pos-1_00910 FINAL SINGLE POINT ENERGY -115.605087765768 Magnitude (Debye) : 1.65657 O -0.866284 -0.061546 -0.072105 H -1.176150 -0.105152 0.874494 C -0.073088 -1.145214 -0.488775 H 0.862413 -0.750032 -0.939347 H 0.239336 -1.743294 0.386708 H -0.629047 -1.800328 -1.239327 Methanol-30water-NPT-pos-1_00911 FINAL SINGLE POINT ENERGY -115.606327153667 Magnitude (Debye) : 1.66724 O -0.867757 -0.060554 -0.074867 H -1.158165 -0.103986 0.858109 C -0.070431 -1.150015 -0.486804 H 0.861563 -0.751669 -0.919299 H 0.232668 -1.743670 0.395817 H -0.614937 -1.814336 -1.241078 Methanol-30water-NPT-pos-1_00912 FINAL SINGLE POINT ENERGY -115.607658497848 Magnitude (Debye) : 1.68389 O -0.868683 -0.059911 -0.077724 H -1.136605 -0.103031 0.840490 C -0.067661 -1.155512 -0.484933 H 0.857735 -0.755179 -0.901496 H 0.223637 -1.744131 0.401159 H -0.594655 -1.820593 -1.233070 Methanol-30water-NPT-pos-1_00913 FINAL SINGLE POINT ENERGY -115.608430287432 Magnitude (Debye) : 1.70844 O -0.868856 -0.059694 -0.081181 H -1.114323 -0.102123 0.830002 C -0.064894 -1.161574 -0.482962 H 0.853780 -0.759800 -0.887310 H 0.212620 -1.744979 0.403496 H -0.570029 -1.820031 -1.217073 Methanol-30water-NPT-pos-1_00914 FINAL SINGLE POINT ENERGY -115.608568859197 Magnitude (Debye) : 1.73828 O -0.868136 -0.059966 -0.085581 H -1.093220 -0.100900 0.832665 C -0.062147 -1.167904 -0.480610 H 0.852557 -0.764708 -0.877776 H 0.200368 -1.746826 0.404389 H -0.544387 -1.815593 -1.197151 Methanol-30water-NPT-pos-1_00915 FINAL SINGLE POINT ENERGY -115.607840960861 Magnitude (Debye) : 1.76738 O -0.866505 -0.060792 -0.090839 H -1.073326 -0.098683 0.847779 C -0.059287 -1.174044 -0.477542 H 0.855938 -0.769415 -0.873219 H 0.187861 -1.750400 0.405805 H -0.522132 -1.811912 -1.179205 Methanol-30water-NPT-pos-1_00916 FINAL SINGLE POINT ENERGY -115.606541019460 Magnitude (Debye) : 1.78949 O -0.864040 -0.062231 -0.096466 H -1.053365 -0.094626 0.868282 C -0.056068 -1.179491 -0.473479 H 0.864118 -0.774072 -0.873078 H 0.176093 -1.756272 0.409517 H -0.507537 -1.813860 -1.169273 Methanol-30water-NPT-pos-1_00917 FINAL SINGLE POINT ENERGY -115.605796622195 Magnitude (Debye) : 1.80059 O -0.860826 -0.064323 -0.101867 H -1.032096 -0.088038 0.885332 C -0.052274 -1.183934 -0.468372 H 0.875642 -0.779468 -0.876055 H 0.165834 -1.764565 0.416454 H -0.502782 -1.823881 -1.170502 Methanol-30water-NPT-pos-1_00918 FINAL SINGLE POINT ENERGY -115.605948769780 Magnitude (Debye) : 1.79970 O -0.856909 -0.067078 -0.106586 H -1.009053 -0.078607 0.892226 C -0.047862 -1.187447 -0.462512 H 0.888104 -0.786714 -0.880501 H 0.157485 -1.774793 0.426311 H -0.506748 -1.840170 -1.181093 Methanol-30water-NPT-pos-1_00919 FINAL SINGLE POINT ENERGY -115.606493016306 Magnitude (Debye) : 1.78839 O -0.852302 -0.070469 -0.110409 H -0.984572 -0.066403 0.886049 C -0.042958 -1.190429 -0.456404 H 0.899053 -0.796838 -0.884832 H 0.151099 -1.785915 0.437666 H -0.515929 -1.857848 -1.195551 Methanol-30water-NPT-pos-1_00920 FINAL SINGLE POINT ENERGY -115.607060492244 Magnitude (Debye) : 1.76964 O -0.846994 -0.074441 -0.113389 H -0.959566 -0.051731 0.868119 C -0.037756 -1.193393 -0.450536 H 0.906748 -0.810458 -0.887841 H 0.146527 -1.796609 0.448540 H -0.526368 -1.871701 -1.207721 Methanol-30water-NPT-pos-1_00921 FINAL SINGLE POINT ENERGY -115.607441911443 Magnitude (Debye) : 1.74748 O -0.840965 -0.078915 -0.115845 H -0.935256 -0.034868 0.844003 C -0.032454 -1.196793 -0.445242 H 0.910583 -0.827609 -0.888886 H 0.143576 -1.805640 0.457097 H -0.534968 -1.878018 -1.212907 Methanol-30water-NPT-pos-1_00922 FINAL SINGLE POINT ENERGY -115.607714496085 Magnitude (Debye) : 1.72648 O -0.834198 -0.083813 -0.118303 H -0.912857 -0.015792 0.822535 C -0.027244 -1.200951 -0.440680 H 0.911218 -0.847700 -0.887957 H 0.142122 -1.812199 0.462204 H -0.539943 -1.875165 -1.208624 Methanol-30water-NPT-pos-1_00923 FINAL SINGLE POINT ENERGY -115.608444362566 Magnitude (Debye) : 1.71022 O -0.826708 -0.089056 -0.121274 H -0.893168 0.005862 0.812298 C -0.022296 -1.206019 -0.436845 H 0.910446 -0.869603 -0.885628 H 0.142172 -1.816118 0.463732 H -0.540916 -1.863621 -1.194737 Methanol-30water-NPT-pos-1_00924 FINAL SINGLE POINT ENERGY -115.609368707691 Magnitude (Debye) : 1.69934 O -0.818561 -0.094542 -0.124918 H -0.876219 0.030277 0.816066 C -0.017726 -1.211962 -0.433586 H 0.910737 -0.891883 -0.882861 H 0.143868 -1.817933 0.462604 H -0.538974 -1.845922 -1.173478 Methanol-30water-NPT-pos-1_00925 FINAL SINGLE POINT ENERGY -115.608966469457 Magnitude (Debye) : 1.69134 O -0.809877 -0.100095 -0.128898 H -0.861383 0.056680 0.828539 C -0.013527 -1.218547 -0.430626 H 0.914444 -0.913139 -0.880654 H 0.147450 -1.818767 0.460585 H -0.536691 -1.826514 -1.149342 Methanol-30water-NPT-pos-1_00926 FINAL SINGLE POINT ENERGY -115.607054829638 Magnitude (Debye) : 1.68232 O -0.800798 -0.105475 -0.132640 H -0.847822 0.083310 0.840386 C -0.009519 -1.225390 -0.427618 H 0.922864 -0.932373 -0.879638 H 0.153172 -1.820020 0.459802 H -0.537738 -1.811071 -1.128352 Methanol-30water-NPT-pos-1_00927 FINAL SINGLE POINT ENERGY -115.605596767411 Magnitude (Debye) : 1.66905 O -0.791459 -0.110436 -0.135659 H -0.834827 0.108120 0.843568 C -0.005402 -1.232108 -0.424278 H 0.935593 -0.949215 -0.879835 H 0.161160 -1.822919 0.462037 H -0.545491 -1.804713 -1.115985 Methanol-30water-NPT-pos-1_00928 FINAL SINGLE POINT ENERGY -115.606027227365 Magnitude (Debye) : 1.65029 O -0.781973 -0.114785 -0.137724 H -0.821954 0.129494 0.834001 C -0.000938 -1.238538 -0.420564 H 0.950611 -0.963902 -0.880745 H 0.171265 -1.828084 0.468045 H -0.560817 -1.809565 -1.114213 Methanol-30water-NPT-pos-1_00929 FINAL SINGLE POINT ENERGY -115.607338825576 Magnitude (Debye) : 1.62725 O -0.772422 -0.118421 -0.138897 H -0.809028 0.146741 0.812237 C 0.003895 -1.244849 -0.416729 H 0.965042 -0.977036 -0.881655 H 0.182982 -1.835306 0.477230 H -0.580954 -1.823780 -1.120257 Methanol-30water-NPT-pos-1_00930 FINAL SINGLE POINT ENERGY -115.607669305966 Magnitude (Debye) : 1.60313 O -0.762847 -0.121358 -0.139530 H -0.796134 0.160458 0.783406 C 0.008939 -1.251415 -0.413145 H 0.976135 -0.989284 -0.881979 H 0.195522 -1.843646 0.487904 H -0.600890 -1.843088 -1.128498 Methanol-30water-NPT-pos-1_00931 FINAL SINGLE POINT ENERGY -115.606561005109 Magnitude (Debye) : 1.58253 O -0.753260 -0.123727 -0.140207 H -0.783535 0.172662 0.756345 C 0.013970 -1.258618 -0.410101 H 0.982045 -1.001146 -0.881486 H 0.207976 -1.851798 0.497949 H -0.615690 -1.863078 -1.133357 Methanol-30water-NPT-pos-1_00932 FINAL SINGLE POINT ENERGY -115.605519687896 Magnitude (Debye) : 1.57005 O -0.743658 -0.125723 -0.141555 H -0.771505 0.186067 0.740456 C 0.018777 -1.266722 -0.407718 H 0.982260 -1.012836 -0.880417 H 0.219522 -1.858538 0.505532 H -0.621935 -1.880515 -1.130957 Methanol-30water-NPT-pos-1_00933 FINAL SINGLE POINT ENERGY -115.605861431054 Magnitude (Debye) : 1.56784 O -0.734049 -0.127470 -0.143890 H -0.760112 0.202103 0.740116 C 0.023180 -1.275825 -0.405950 H 0.977696 -1.024265 -0.879494 H 0.229576 -1.863062 0.509624 H -0.618188 -1.893740 -1.119594 Methanol-30water-NPT-pos-1_00934 FINAL SINGLE POINT ENERGY -115.606643335095 Magnitude (Debye) : 1.57442 O -0.724473 -0.128916 -0.147010 H -0.749139 0.219287 0.751382 C 0.027057 -1.285854 -0.404619 H 0.970463 -1.035105 -0.879808 H 0.237905 -1.865176 0.510261 H -0.605073 -1.902754 -1.099772 Methanol-30water-NPT-pos-1_00935 FINAL SINGLE POINT ENERGY -115.606444227780 Magnitude (Debye) : 1.58639 O -0.714991 -0.129890 -0.150400 H -0.738241 0.234079 0.765304 C 0.030384 -1.296558 -0.403451 H 0.963280 -1.044926 -0.882553 H 0.244677 -1.865298 0.508567 H -0.585301 -1.909292 -1.074151 Methanol-30water-NPT-pos-1_00936 FINAL SINGLE POINT ENERGY -115.605310067302 Magnitude (Debye) : 1.60054 O -0.705669 -0.130228 -0.153576 H -0.727129 0.243006 0.773491 C 0.033301 -1.307505 -0.402111 H 0.958576 -1.053411 -0.888622 H 0.250440 -1.864290 0.506530 H -0.563522 -1.916773 -1.047332 Methanol-30water-NPT-pos-1_00937 FINAL SINGLE POINT ENERGY -115.604549768924 Magnitude (Debye) : 1.61452 O -0.696556 -0.129872 -0.156268 H -0.715650 0.243988 0.771173 C 0.036116 -1.318137 -0.400282 H 0.957577 -1.060599 -0.898200 H 0.256007 -1.863152 0.506515 H -0.545470 -1.929638 -1.024915 Methanol-30water-NPT-pos-1_00938 FINAL SINGLE POINT ENERGY -115.605362028914 Magnitude (Debye) : 1.62699 O -0.687677 -0.128891 -0.158481 H -0.703812 0.236788 0.758041 C 0.039181 -1.327941 -0.397794 H 0.959880 -1.067019 -0.910604 H 0.262226 -1.862628 0.510520 H -0.535893 -1.951414 -1.011295 Methanol-30water-NPT-pos-1_00939 FINAL SINGLE POINT ENERGY -115.607028180249 Magnitude (Debye) : 1.63837 O -0.679019 -0.127494 -0.160493 H -0.691818 0.223097 0.738340 C 0.042681 -1.336685 -0.394758 H 0.963749 -1.073603 -0.924486 H 0.269684 -1.862871 0.519410 H -0.536091 -1.982164 -1.007091 Methanol-30water-NPT-pos-1_00940 FINAL SINGLE POINT ENERGY -115.607596603752 Magnitude (Debye) : 1.65082 O -0.670540 -0.125999 -0.162821 H -0.680044 0.206259 0.720255 C 0.046546 -1.344503 -0.391528 H 0.966925 -1.081431 -0.938255 H 0.278510 -1.863309 0.532511 H -0.543478 -2.017830 -1.008782 Methanol-30water-NPT-pos-1_00941 FINAL SINGLE POINT ENERGY -115.606960002180 Magnitude (Debye) : 1.66708 O -0.662183 -0.124751 -0.166047 H -0.668951 0.190054 0.713110 C 0.050557 -1.351740 -0.388489 H 0.967486 -1.091431 -0.950518 H 0.288394 -1.862844 0.547848 H -0.553619 -2.052346 -1.010991 Methanol-30water-NPT-pos-1_00942 FINAL SINGLE POINT ENERGY -115.606524607040 Magnitude (Debye) : 1.68881 O -0.653894 -0.123960 -0.170459 H -0.658939 0.176450 0.721645 C 0.054470 -1.358748 -0.385893 H 0.964438 -1.104167 -0.960397 H 0.298774 -1.860249 0.562858 H -0.562478 -2.080221 -1.008950 Methanol-30water-NPT-pos-1_00943 FINAL SINGLE POINT ENERGY -115.606461277697 Magnitude (Debye) : 1.71551 O -0.645637 -0.123619 -0.175801 H -0.650282 0.164368 0.741915 C 0.058077 -1.365764 -0.383808 H 0.957976 -1.119753 -0.967713 H 0.309077 -1.854601 0.575220 H -0.567487 -2.097899 -0.999647 Methanol-30water-NPT-pos-1_00944 FINAL SINGLE POINT ENERGY -115.606340004863 Magnitude (Debye) : 1.74459 O -0.637391 -0.123592 -0.181450 H -0.643149 0.151142 0.764186 C 0.061208 -1.372871 -0.382161 H 0.949431 -1.137863 -0.973014 H 0.318916 -1.845550 0.583467 H -0.567794 -2.104150 -0.982036 Methanol-30water-NPT-pos-1_00945 FINAL SINGLE POINT ENERGY -115.606451384287 Magnitude (Debye) : 1.77317 O -0.629146 -0.123746 -0.186796 H -0.637652 0.134655 0.778923 C 0.063757 -1.379987 -0.380785 H 0.940936 -1.157846 -0.977443 H 0.328200 -1.833412 0.587319 H -0.564298 -2.100122 -0.956978 Methanol-30water-NPT-pos-1_00946 FINAL SINGLE POINT ENERGY -115.607003034762 Magnitude (Debye) : 1.79921 O -0.620902 -0.124011 -0.191461 H -0.633872 0.114261 0.780386 C 0.065727 -1.386863 -0.379463 H 0.934789 -1.178908 -0.982385 H 0.337190 -1.819086 0.587742 H -0.559673 -2.089325 -0.927127 Methanol-30water-NPT-pos-1_00947 FINAL SINGLE POINT ENERGY -115.607623121258 Magnitude (Debye) : 1.82083 O -0.612652 -0.124390 -0.195376 H -0.631919 0.090778 0.767797 C 0.067288 -1.393090 -0.377973 H 0.932629 -1.200358 -0.988970 H 0.346451 -1.803848 0.586707 H -0.558194 -2.077288 -0.896586 Methanol-30water-NPT-pos-1_00948 FINAL SINGLE POINT ENERGY -115.607929850610 Magnitude (Debye) : 1.83564 O -0.604371 -0.124941 -0.198798 H -0.632011 0.066188 0.745604 C 0.068758 -1.398197 -0.376164 H 0.934721 -1.221792 -0.997628 H 0.356701 -1.789051 0.586625 H -0.564713 -2.070223 -0.869809 Methanol-30water-NPT-pos-1_00949 FINAL SINGLE POINT ENERGY -115.608036788322 Magnitude (Debye) : 1.84180 O -0.596005 -0.125770 -0.202275 H -0.634599 0.043185 0.722928 C 0.070437 -1.401867 -0.374055 H 0.939790 -1.243146 -1.007955 H 0.368524 -1.775805 0.589489 H -0.582293 -2.072360 -0.849576 Methanol-30water-NPT-pos-1_00950 FINAL SINGLE POINT ENERGY -115.608374421251 Magnitude (Debye) : 1.83967 O -0.587474 -0.126975 -0.206463 H -0.640402 0.024303 0.710445 C 0.072399 -1.404148 -0.371869 H 0.945476 -1.264568 -1.018976 H 0.382063 -1.764727 0.596040 H -0.609838 -2.083555 -0.835382 Methanol-30water-NPT-pos-1_00951 FINAL SINGLE POINT ENERGY -115.608852705537 Magnitude (Debye) : 1.83211 O -0.578703 -0.128575 -0.211706 H -0.650096 0.010737 0.713728 C 0.074454 -1.405436 -0.369910 H 0.949167 -1.286226 -1.029587 H 0.396874 -1.755873 0.605400 H -0.642294 -2.099749 -0.824052 Methanol-30water-NPT-pos-1_00952 FINAL SINGLE POINT ENERGY -115.608345734579 Magnitude (Debye) : 1.82237 O -0.569665 -0.130474 -0.217740 H -0.663706 0.001875 0.728498 C 0.076295 -1.406259 -0.368378 H 0.948768 -1.308142 -1.038963 H 0.412035 -1.748866 0.615409 H -0.673238 -2.115682 -0.811842 Methanol-30water-NPT-pos-1_00953 FINAL SINGLE POINT ENERGY -115.606674913809 Magnitude (Debye) : 1.81153 O -0.560402 -0.132513 -0.223908 H -0.680385 -0.003835 0.744172 C 0.077639 -1.407093 -0.367299 H 0.943196 -1.330140 -1.046833 H 0.426453 -1.743151 0.623467 H -0.697280 -2.127149 -0.795970 Methanol-30water-NPT-pos-1_00954 FINAL SINGLE POINT ENERGY -115.605433183340 Magnitude (Debye) : 1.79898 O -0.550998 -0.134533 -0.229598 H -0.698818 -0.007850 0.750809 C 0.078280 -1.408283 -0.366554 H 0.932549 -1.351870 -1.053591 H 0.439203 -1.738238 0.627409 H -0.711138 -2.131863 -0.775089 Methanol-30water-NPT-pos-1_00955 FINAL SINGLE POINT ENERGY -115.605962940032 Magnitude (Debye) : 1.78462 O -0.541546 -0.136396 -0.234468 H -0.717756 -0.011104 0.742884 C 0.078104 -1.410033 -0.365950 H 0.917995 -1.372889 -1.060244 H 0.449784 -1.733854 0.626123 H -0.713897 -2.129565 -0.749204 Methanol-30water-NPT-pos-1_00956 FINAL SINGLE POINT ENERGY -115.607855169636 Magnitude (Debye) : 1.76992 O -0.532117 -0.137989 -0.238505 H -0.736463 -0.013946 0.720143 C 0.077109 -1.412397 -0.365279 H 0.901385 -1.392741 -1.068179 H 0.458274 -1.729976 0.619829 H -0.707056 -2.121957 -0.719497 Methanol-30water-NPT-pos-1_00957 FINAL SINGLE POINT ENERGY -115.609272917218 Magnitude (Debye) : 1.75686 O -0.522723 -0.139228 -0.242014 H -0.755136 -0.016135 0.687465 C 0.075449 -1.415266 -0.364363 H 0.884656 -1.411023 -1.078736 H 0.465381 -1.726809 0.610048 H -0.694528 -2.112618 -0.688129 Methanol-30water-NPT-pos-1_00958 FINAL SINGLE POINT ENERGY -115.608991560645 Magnitude (Debye) : 1.74604 O -0.513298 -0.140067 -0.245565 H -0.775226 -0.016903 0.653888 C 0.073453 -1.418374 -0.363094 H 0.869171 -1.427429 -1.092705 H 0.472352 -1.724687 0.599256 H -0.682236 -2.106611 -0.657878 Methanol-30water-NPT-pos-1_00959 FINAL SINGLE POINT ENERGY -115.608297749425 Magnitude (Debye) : 1.73568 O -0.503713 -0.140491 -0.249783 H -0.799078 -0.015347 0.629298 C 0.071545 -1.421393 -0.361470 H 0.855269 -1.441770 -1.109958 H 0.480703 -1.723939 0.590204 H -0.676546 -2.109119 -0.631351 Methanol-30water-NPT-pos-1_00960 FINAL SINGLE POINT ENERGY -115.608938350969 Magnitude (Debye) : 1.72302 O -0.493889 -0.140474 -0.254974 H -0.828190 -0.011271 0.618459 C 0.070040 -1.424137 -0.359609 H 0.842255 -1.453992 -1.129421 H 0.491748 -1.724695 0.584979 H -0.681373 -2.122906 -0.609890 Methanol-30water-NPT-pos-1_00961 FINAL SINGLE POINT ENERGY -115.609834456182 Magnitude (Debye) : 1.70628 O -0.483916 -0.139954 -0.260900 H -0.861223 -0.005752 0.617472 C 0.068953 -1.426730 -0.357698 H 0.828807 -1.464173 -1.149417 H 0.506088 -1.726732 0.584162 H -0.695929 -2.146301 -0.592988 Methanol-30water-NPT-pos-1_00962 FINAL SINGLE POINT ENERGY -115.609244311600 Magnitude (Debye) : 1.68557 O -0.474037 -0.138857 -0.267002 H -0.894357 -0.000624 0.617388 C 0.068044 -1.429563 -0.355900 H 0.813569 -1.472518 -1.168156 H 0.523357 -1.729429 0.586575 H -0.715536 -2.173952 -0.578883 Methanol-30water-NPT-pos-1_00963 FINAL SINGLE POINT ENERGY -115.607705455465 Magnitude (Debye) : 1.66343 O -0.464514 -0.137154 -0.272757 H -0.923417 0.002492 0.610087 C 0.067011 -1.433078 -0.354272 H 0.795659 -1.479349 -1.184214 H 0.542376 -1.731911 0.589805 H -0.734489 -2.199527 -0.565636 Methanol-30water-NPT-pos-1_00964 FINAL SINGLE POINT ENERGY -115.606979365194 Magnitude (Debye) : 1.64474 O -0.455535 -0.134877 -0.277867 H -0.945504 0.002716 0.591229 C 0.065619 -1.437606 -0.352777 H 0.774945 -1.485101 -1.196853 H 0.561608 -1.733298 0.591159 H -0.748266 -2.217885 -0.551783 Methanol-30water-NPT-pos-1_00965 FINAL SINGLE POINT ENERGY -115.607945892481 Magnitude (Debye) : 1.63584 O -0.447162 -0.132116 -0.282290 H -0.959747 0.000030 0.560754 C 0.063731 -1.443290 -0.351327 H 0.752108 -1.490311 -1.206175 H 0.579640 -1.732938 0.588539 H -0.754384 -2.225980 -0.536489 Methanol-30water-NPT-pos-1_00966 FINAL SINGLE POINT ENERGY -115.609828691751 Magnitude (Debye) : 1.64238 O -0.439310 -0.129006 -0.286231 H -0.967687 -0.004777 0.522631 C 0.061301 -1.450070 -0.349832 H 0.728486 -1.495586 -1.213086 H 0.595556 -1.730547 0.580978 H -0.752569 -2.223064 -0.519488 Methanol-30water-NPT-pos-1_00967 FINAL SINGLE POINT ENERGY -115.611042162831 Magnitude (Debye) : 1.66627 O -0.431738 -0.125714 -0.290103 H -0.973367 -0.010293 0.484157 C 0.058389 -1.457670 -0.348234 H 0.705764 -1.501558 -1.219046 H 0.609157 -1.726249 0.568840 H -0.744804 -2.210740 -0.500998 Methanol-30water-NPT-pos-1_00968 FINAL SINGLE POINT ENERGY -115.610961697298 Magnitude (Debye) : 1.70313 O -0.424113 -0.122410 -0.294391 H -0.982254 -0.014930 0.453742 C 0.055187 -1.465609 -0.346534 H 0.685521 -1.508829 -1.225599 H 0.621009 -1.720539 0.553719 H -0.735347 -2.192930 -0.481635 Methanol-30water-NPT-pos-1_00969 FINAL SINGLE POINT ENERGY -115.610292296593 Magnitude (Debye) : 1.74328 O -0.416202 -0.119220 -0.299378 H -0.998151 -0.017675 0.436515 C 0.052031 -1.473246 -0.344813 H 0.668748 -1.517901 -1.233802 H 0.632300 -1.714163 0.538063 H -0.730291 -2.175364 -0.462251 Methanol-30water-NPT-pos-1_00970 FINAL SINGLE POINT ENERGY -115.609649664991 Magnitude (Debye) : 1.77620 O -0.408067 -0.116202 -0.304926 H -1.019976 -0.018593 0.430811 C 0.049308 -1.479920 -0.343232 H 0.655530 -1.529146 -1.243803 H 0.644420 -1.707949 0.524483 H -0.735809 -2.163858 -0.443571 Methanol-30water-NPT-pos-1_00971 FINAL SINGLE POINT ENERGY -115.609168114309 Magnitude (Debye) : 1.79464 O -0.400034 -0.113376 -0.310590 H -1.042344 -0.018422 0.429912 C 0.047239 -1.485208 -0.342005 H 0.645055 -1.542802 -1.254811 H 0.658330 -1.702602 0.514898 H -0.754928 -2.161421 -0.425759 Methanol-30water-NPT-pos-1_00972 FINAL SINGLE POINT ENERGY -115.608741070464 Magnitude (Debye) : 1.79656 O -0.392467 -0.110773 -0.315911 H -1.059087 -0.017859 0.426734 C 0.045709 -1.489091 -0.341321 H 0.635940 -1.558978 -1.265430 H 0.673978 -1.698554 0.509831 H -0.785199 -2.166444 -0.408333 Methanol-30water-NPT-pos-1_00973 FINAL SINGLE POINT ENERGY -115.608272259259 Magnitude (Debye) : 1.78498 O -0.385609 -0.108458 -0.320603 H -1.065934 -0.017188 0.416783 C 0.044354 -1.491862 -0.341267 H 0.626696 -1.577639 -1.274180 H 0.690146 -1.695913 0.508280 H -0.819969 -2.174053 -0.390601 Methanol-30water-NPT-pos-1_00974 FINAL SINGLE POINT ENERGY -115.608074794538 Magnitude (Debye) : 1.76662 O -0.379512 -0.106525 -0.324604 H -1.061528 -0.016233 0.398969 C 0.042785 -1.493896 -0.341791 H 0.616129 -1.598595 -1.279963 H 0.704837 -1.694520 0.508240 H -0.851806 -2.179004 -0.372123 Methanol-30water-NPT-pos-1_00975 FINAL SINGLE POINT ENERGY -115.608329197905 Magnitude (Debye) : 1.74965 O -0.374029 -0.105082 -0.328078 H -1.047707 -0.014402 0.375621 C 0.040721 -1.495487 -0.342733 H 0.603575 -1.621512 -1.282376 H 0.715970 -1.694094 0.507533 H -0.874993 -2.177553 -0.352835 Methanol-30water-NPT-pos-1_00976 FINAL SINGLE POINT ENERGY -115.608716792685 Magnitude (Debye) : 1.74133 O -0.368819 -0.104242 -0.331396 H -1.029425 -0.010730 0.352200 C 0.038014 -1.496805 -0.343883 H 0.588970 -1.645956 -1.281837 H 0.722012 -1.694367 0.504536 H -0.886449 -2.168002 -0.332953 Methanol-30water-NPT-pos-1_00977 FINAL SINGLE POINT ENERGY -115.609217870516 Magnitude (Debye) : 1.74544 O -0.363422 -0.104100 -0.335046 H -1.013558 -0.004035 0.335957 C 0.034628 -1.497883 -0.345032 H 0.572758 -1.671439 -1.279484 H 0.722389 -1.695177 0.498603 H -0.885898 -2.150690 -0.312805 Methanol-30water-NPT-pos-1_00978 FINAL SINGLE POINT ENERGY -115.610125860936 Magnitude (Debye) : 1.76047 O -0.357478 -0.104701 -0.339412 H -1.005463 0.006617 0.332402 C 0.030654 -1.498626 -0.346017 H 0.555694 -1.697428 -1.276868 H 0.717652 -1.696501 0.490195 H -0.875899 -2.127901 -0.292683 Methanol-30water-NPT-pos-1_00979 FINAL SINGLE POINT ENERGY -115.610492465378 Magnitude (Debye) : 1.77997 O -0.350972 -0.105991 -0.344519 H -1.004978 0.021210 0.341263 C 0.026320 -1.498817 -0.346761 H 0.538554 -1.723310 -1.275474 H 0.709418 -1.698444 0.480752 H -0.861779 -2.103679 -0.272680 Methanol-30water-NPT-pos-1_00980 FINAL SINGLE POINT ENERGY -115.609209560557 Magnitude (Debye) : 1.79453 O -0.344227 -0.107808 -0.350041 H -1.006561 0.038535 0.356589 C 0.021988 -1.498176 -0.347296 H 0.521858 -1.748361 -1.276227 H 0.700071 -1.701191 0.472310 H -0.850872 -2.083207 -0.252588 Methanol-30water-NPT-pos-1_00981 FINAL SINGLE POINT ENERGY -115.607456729666 Magnitude (Debye) : 1.79484 O -0.337649 -0.109940 -0.355556 H -1.003369 0.056790 0.370872 C 0.018013 -1.496495 -0.347738 H 0.505704 -1.771740 -1.279204 H 0.692161 -1.704913 0.466866 H -0.850137 -2.071143 -0.231996 Methanol-30water-NPT-pos-1_00982 FINAL SINGLE POINT ENERGY -115.607096893976 Magnitude (Debye) : 1.77501 O -0.331524 -0.112183 -0.360760 H -0.990583 0.074333 0.378530 C 0.014511 -1.493835 -0.348192 H 0.489776 -1.792546 -1.283668 H 0.687604 -1.709645 0.465596 H -0.862515 -2.069267 -0.210752 Methanol-30water-NPT-pos-1_00983 FINAL SINGLE POINT ENERGY -115.608062898244 Magnitude (Debye) : 1.73492 O -0.325951 -0.114387 -0.365541 H -0.966511 0.090136 0.377235 C 0.011246 -1.490594 -0.348640 H 0.473534 -1.809925 -1.288403 H 0.687038 -1.715159 0.468266 H -0.885131 -2.075424 -0.189449 Methanol-30water-NPT-pos-1_00984 FINAL SINGLE POINT ENERGY -115.608927548748 Magnitude (Debye) : 1.68102 O -0.320840 -0.116472 -0.370003 H -0.932648 0.104075 0.368198 C 0.007794 -1.487371 -0.348916 H 0.456475 -1.823203 -1.292179 H 0.689727 -1.720936 0.473236 H -0.911414 -2.085001 -0.169353 Methanol-30water-NPT-pos-1_00985 FINAL SINGLE POINT ENERGY -115.608674187749 Magnitude (Debye) : 1.62540 O -0.315931 -0.118438 -0.374453 H -0.893380 0.117154 0.356151 C 0.003776 -1.484750 -0.348761 H 0.438362 -1.832016 -1.294161 H 0.694058 -1.726275 0.478068 H -0.934627 -2.093261 -0.151858 Methanol-30water-NPT-pos-1_00986 FINAL SINGLE POINT ENERGY -115.607768613155 Magnitude (Debye) : 1.58220 O -0.310862 -0.120354 -0.379343 H -0.854883 0.131420 0.348378 C -0.001036 -1.483174 -0.347911 H 0.419342 -1.836402 -1.294171 H 0.698264 -1.730495 0.480364 H -0.949975 -2.096734 -0.138009 Methanol-30water-NPT-pos-1_00987 FINAL SINGLE POINT ENERGY -115.607766711248 Magnitude (Debye) : 1.56223 O -0.305340 -0.122281 -0.385068 H -0.822335 0.148988 0.351506 C -0.006725 -1.482899 -0.346158 H 0.399946 -1.836808 -1.292750 H 0.701031 -1.733123 0.478450 H -0.955187 -2.093634 -0.128290 Methanol-30water-NPT-pos-1_00988 FINAL SINGLE POINT ENERGY -115.608925713823 Magnitude (Debye) : 1.56836 O -0.299341 -0.124156 -0.391680 H -0.796599 0.170205 0.366798 C -0.013246 -1.483994 -0.343391 H 0.380978 -1.834016 -1.290989 H 0.701847 -1.734012 0.471731 H -0.950530 -2.083876 -0.122547 Methanol-30water-NPT-pos-1_00989 FINAL SINGLE POINT ENERGY -115.609602820073 Magnitude (Debye) : 1.59408 O -0.293121 -0.125749 -0.398806 H -0.774077 0.192831 0.388891 C -0.020427 -1.486343 -0.339633 H 0.363327 -1.828988 -1.290173 H 0.701136 -1.733383 0.460771 H -0.938797 -2.069075 -0.119954 Methanol-30water-NPT-pos-1_00990 FINAL SINGLE POINT ENERGY -115.608844062797 Magnitude (Debye) : 1.62685 O -0.287017 -0.126758 -0.405897 H -0.749918 0.213390 0.409672 C -0.027945 -1.489666 -0.335077 H 0.347732 -1.822695 -1.291303 H 0.700170 -1.731792 0.447137 H -0.925238 -2.052467 -0.119013 Methanol-30water-NPT-pos-1_00991 FINAL SINGLE POINT ENERGY -115.607568633900 Magnitude (Debye) : 1.65398 O -0.281267 -0.126940 -0.412491 H -0.720712 0.228972 0.422535 C -0.035340 -1.493564 -0.330086 H 0.334570 -1.815979 -1.294664 H 0.700742 -1.730022 0.433012 H -0.916869 -2.038426 -0.117723 Methanol-30water-NPT-pos-1_00992 FINAL SINGLE POINT ENERGY -115.607559010242 Magnitude (Debye) : 1.66718 O -0.275971 -0.126191 -0.418331 H -0.685278 0.238193 0.424318 C -0.042147 -1.497630 -0.325112 H 0.323742 -1.809525 -1.299667 H 0.704560 -1.728907 0.420586 H -0.920237 -2.031011 -0.114147 Methanol-30water-NPT-pos-1_00993 FINAL SINGLE POINT ENERGY -115.609235522274 Magnitude (Debye) : 1.66441 O -0.271092 -0.124574 -0.423397 H -0.644558 0.241495 0.415782 C -0.048128 -1.501624 -0.320552 H 0.314707 -1.803935 -1.305034 H 0.712469 -1.729107 0.411357 H -0.937909 -2.031809 -0.107279 Methanol-30water-NPT-pos-1_00994 FINAL SINGLE POINT ENERGY -115.610764779343 Magnitude (Debye) : 1.65004 O -0.266481 -0.122322 -0.427909 H -0.601286 0.241195 0.401655 C -0.053404 -1.505560 -0.316625 H 0.306671 -1.799811 -1.309240 H 0.723896 -1.730944 0.405655 H -0.966570 -2.038876 -0.097516 Methanol-30water-NPT-pos-1_00995 FINAL SINGLE POINT ENERGY -115.610496609963 Magnitude (Debye) : 1.63335 O -0.261925 -0.119803 -0.432283 H -0.559243 0.241109 0.389859 C -0.058318 -1.509606 -0.313361 H 0.298818 -1.797806 -1.311001 H 0.736870 -1.734352 0.402668 H -0.998977 -2.048025 -0.086216 Methanol-30water-NPT-pos-1_00996 FINAL SINGLE POINT ENERGY -115.609267096275 Magnitude (Debye) : 1.62468 O -0.257236 -0.117408 -0.436946 H -0.521678 0.245137 0.388434 C -0.063204 -1.513913 -0.310664 H 0.290521 -1.798584 -1.309650 H 0.748651 -1.738976 0.400931 H -1.027538 -2.054968 -0.074890 Methanol-30water-NPT-pos-1_00997 FINAL SINGLE POINT ENERGY -115.608565213909 Magnitude (Debye) : 1.63073 O -0.252362 -0.115380 -0.442009 H -0.489535 0.254833 0.400257 C -0.068270 -1.518523 -0.308379 H 0.281446 -1.802759 -1.305298 H 0.756571 -1.744339 0.398969 H -1.046642 -2.056624 -0.064679 Methanol-30water-NPT-pos-1_00998 FINAL SINGLE POINT ENERGY -115.608284735232 Magnitude (Debye) : 1.65239 O -0.247396 -0.113734 -0.447118 H -0.461331 0.268260 0.420547 C -0.073593 -1.523355 -0.306348 H 0.271565 -1.810826 -1.298800 H 0.758741 -1.750017 0.395809 H -1.053449 -2.051516 -0.056155 Methanol-30water-NPT-pos-1_00999 FINAL SINGLE POINT ENERGY -115.608000009556 Magnitude (Debye) : 1.68569 O -0.242473 -0.112350 -0.451686 H -0.434845 0.281606 0.440488 C -0.079128 -1.528224 -0.304463 H 0.261087 -1.823093 -1.291499 H 0.754461 -1.755738 0.391250 H -1.048058 -2.039785 -0.049256 Methanol-30water-NPT-pos-1_01000 FINAL SINGLE POINT ENERGY -115.607864511815 Magnitude (Debye) : 1.72392 O -0.237678 -0.111111 -0.455214 H -0.408545 0.291445 0.452285 C -0.084701 -1.532858 -0.302713 H 0.250311 -1.839592 -1.284796 H 0.744364 -1.761440 0.385924 H -1.033581 -2.023145 -0.043225 Methanol-30water-NPT-pos-1_01001 FINAL SINGLE POINT ENERGY -115.607976568732 Magnitude (Debye) : 1.75927 O -0.233031 -0.109981 -0.457452 H -0.381908 0.295892 0.451744 C -0.089998 -1.536922 -0.301227 H 0.239468 -1.859989 -1.279665 H 0.730315 -1.767257 0.381190 H -1.016078 -2.004728 -0.036583 Methanol-30water-NPT-pos-1_01002 FINAL SINGLE POINT ENERGY -115.608333092037 Magnitude (Debye) : 1.78428 O -0.228495 -0.109024 -0.458440 H -0.355239 0.294917 0.438951 C -0.094596 -1.540071 -0.300260 H 0.228596 -1.883532 -1.276308 H 0.715021 -1.773465 0.378816 H -1.003581 -1.988492 -0.027323 Methanol-30water-NPT-pos-1_01003 FINAL SINGLE POINT ENERGY -115.609099579247 Magnitude (Debye) : 1.79375 O -0.223993 -0.108417 -0.458501 H -0.329407 0.290381 0.418349 C -0.098147 -1.542056 -0.300098 H 0.217517 -1.909089 -1.274128 H 0.701282 -1.780339 0.380451 H -1.003203 -1.977736 -0.013666 Methanol-30water-NPT-pos-1_01004 FINAL SINGLE POINT ENERGY -115.609926275043 Magnitude (Debye) : 1.78642 O -0.219433 -0.108441 -0.458201 H -0.305518 0.285814 0.398160 C -0.100632 -1.542864 -0.300878 H 0.205910 -1.935284 -1.272008 H 0.691024 -1.787959 0.386948 H -1.017125 -1.973239 0.004733 Methanol-30water-NPT-pos-1_01005 FINAL SINGLE POINT ENERGY -115.610342635272 Magnitude (Debye) : 1.76571 O -0.214734 -0.109411 -0.458172 H -0.284450 0.285265 0.387691 C -0.102424 -1.542745 -0.302458 H 0.193460 -1.960687 -1.268761 H 0.684600 -1.796029 0.397850 H -1.041190 -1.972811 0.026192 Methanol-30water-NPT-pos-1_01006 FINAL SINGLE POINT ENERGY -115.610292658339 Magnitude (Debye) : 1.73877 O -0.209870 -0.111508 -0.458771 H -0.266381 0.290782 0.391915 C -0.104066 -1.542073 -0.304446 H 0.180007 -1.984016 -1.263558 H 0.680815 -1.803861 0.411375 H -1.067774 -1.972843 0.047776 Methanol-30water-NPT-pos-1_01007 FINAL SINGLE POINT ENERGY -115.609399021007 Magnitude (Debye) : 1.71401 O -0.204863 -0.114642 -0.459835 H -0.250778 0.300495 0.407625 C -0.106015 -1.541202 -0.306327 H 0.165642 -2.004307 -1.256212 H 0.677647 -1.810550 0.424966 H -1.089600 -1.970113 0.066562 Methanol-30water-NPT-pos-1_01008 FINAL SINGLE POINT ENERGY -115.607770331368 Magnitude (Debye) : 1.69786 O -0.199755 -0.118517 -0.460864 H -0.236898 0.309845 0.426167 C -0.108551 -1.540395 -0.307596 H 0.150720 -2.021035 -1.247276 H 0.673164 -1.815258 0.436086 H -1.101781 -1.962650 0.080434 Methanol-30water-NPT-pos-1_01009 FINAL SINGLE POINT ENERGY -115.606720525839 Magnitude (Debye) : 1.69295 O -0.194580 -0.122798 -0.461367 H -0.224202 0.314355 0.439057 C -0.111790 -1.539804 -0.307847 H 0.135799 -2.034119 -1.237913 H 0.666198 -1.817451 0.442877 H -1.102342 -1.949860 0.088375 Methanol-30water-NPT-pos-1_01010 FINAL SINGLE POINT ENERGY -115.607204883271 Magnitude (Debye) : 1.69839 O -0.189359 -0.127214 -0.461075 H -0.212417 0.311313 0.441222 C -0.115698 -1.539483 -0.306848 H 0.121536 -2.043800 -1.229576 H 0.656679 -1.817050 0.444557 H -1.092259 -1.932444 0.090553 Methanol-30water-NPT-pos-1_01011 FINAL SINGLE POINT ENERGY -115.608668893393 Magnitude (Debye) : 1.71052 O -0.184099 -0.131599 -0.459987 H -0.201443 0.300280 0.431934 C -0.120095 -1.539402 -0.304593 H 0.108557 -2.050434 -1.223571 H 0.645702 -1.814482 0.441559 H -1.075456 -1.912314 0.088382 Methanol-30water-NPT-pos-1_01012 FINAL SINGLE POINT ENERGY -115.609383829809 Magnitude (Debye) : 1.72369 O -0.178806 -0.135906 -0.458385 H -0.191261 0.283193 0.414941 C -0.124644 -1.539461 -0.301325 H 0.097345 -2.054273 -1.220647 H 0.635356 -1.810642 0.435428 H -1.058561 -1.892423 0.084473 Methanol-30water-NPT-pos-1_01013 FINAL SINGLE POINT ENERGY -115.608649883819 Magnitude (Debye) : 1.73185 O -0.173485 -0.140214 -0.456793 H -0.181850 0.264151 0.398061 C -0.128910 -1.539528 -0.297487 H 0.088146 -2.055357 -1.220775 H 0.628245 -1.806728 0.428423 H -1.049605 -1.876184 0.082126 Methanol-30water-NPT-pos-1_01014 FINAL SINGLE POINT ENERGY -115.608112288631 Magnitude (Debye) : 1.73098 O -0.168152 -0.144664 -0.455829 H -0.173143 0.248190 0.390838 C -0.132550 -1.539521 -0.293546 H 0.080923 -2.053576 -1.223216 H 0.626658 -1.803950 0.422810 H -1.054807 -1.866244 0.084020 Methanol-30water-NPT-pos-1_01015 FINAL SINGLE POINT ENERGY -115.609153558378 Magnitude (Debye) : 1.72084 O -0.162836 -0.149308 -0.455849 H -0.164989 0.238564 0.399065 C -0.135548 -1.539495 -0.289777 H 0.075375 -2.048836 -1.226817 H 0.631602 -1.803191 0.420014 H -1.074782 -1.863184 0.090685 Methanol-30water-NPT-pos-1_01016 FINAL SINGLE POINT ENERGY -115.610066505502 Magnitude (Debye) : 1.70472 O -0.157579 -0.153976 -0.456651 H -0.157190 0.234534 0.420029 C -0.138221 -1.539654 -0.286162 H 0.071037 -2.041255 -1.230403 H 0.642216 -1.804769 0.420069 H -1.103926 -1.865422 0.100272 Methanol-30water-NPT-pos-1_01017 FINAL SINGLE POINT ENERGY -115.609024492528 Magnitude (Debye) : 1.68743 O -0.152430 -0.158353 -0.457614 H -0.149574 0.232509 0.444609 C -0.140979 -1.540259 -0.282490 H 0.067419 -2.031292 -1.233104 H 0.655998 -1.808441 0.421721 H -1.133730 -1.870403 0.109893 Methanol-30water-NPT-pos-1_01018 FINAL SINGLE POINT ENERGY -115.606958324887 Magnitude (Debye) : 1.67355 O -0.147435 -0.162148 -0.458084 H -0.142021 0.228877 0.463305 C -0.144103 -1.541527 -0.278510 H 0.064116 -2.019765 -1.234541 H 0.669681 -1.813609 0.423107 H -1.156477 -1.875788 0.117025 Methanol-30water-NPT-pos-1_01019 FINAL SINGLE POINT ENERGY -115.605980206339 Magnitude (Debye) : 1.66687 O -0.142640 -0.165189 -0.457618 H -0.134436 0.221635 0.470082 C -0.147680 -1.543585 -0.274048 H 0.060857 -2.007768 -1.234823 H 0.680234 -1.819603 0.422527 H -1.167110 -1.879996 0.120176 Methanol-30water-NPT-pos-1_01020 FINAL SINGLE POINT ENERGY -115.606951453224 Magnitude (Debye) : 1.66993 O -0.138089 -0.167441 -0.456063 H -0.126718 0.210759 0.463495 C -0.151630 -1.546466 -0.269062 H 0.057502 -1.996520 -1.234407 H 0.685574 -1.825912 0.418985 H -1.163778 -1.882354 0.119022 Methanol-30water-NPT-pos-1_01021 FINAL SINGLE POINT ENERGY -115.608726758351 Magnitude (Debye) : 1.68340 O -0.133826 -0.169003 -0.453572 H -0.118721 0.198177 0.446850 C -0.155726 -1.550105 -0.263678 H 0.053994 -1.987185 -1.233859 H 0.684933 -1.832312 0.412430 H -1.147969 -1.883130 0.114417 Methanol-30water-NPT-pos-1_01022 FINAL SINGLE POINT ENERGY -115.609288397116 Magnitude (Debye) : 1.70526 O -0.129902 -0.170099 -0.450585 H -0.110191 0.187571 0.427874 C -0.159590 -1.554336 -0.258200 H 0.050311 -1.980694 -1.233613 H 0.678982 -1.838903 0.403780 H -1.124562 -1.883570 0.108377 Methanol-30water-NPT-pos-1_01023 FINAL SINGLE POINT ENERGY -115.608304630477 Magnitude (Debye) : 1.73059 O -0.126371 -0.171022 -0.447696 H -0.100718 0.183426 0.416554 C -0.162719 -1.558880 -0.253091 H 0.046416 -1.977627 -1.233808 H 0.669729 -1.846074 0.394764 H -1.101374 -1.885784 0.103883 Methanol-30water-NPT-pos-1_01024 FINAL SINGLE POINT ENERGY -115.607737151459 Magnitude (Debye) : 1.75236 O -0.123287 -0.172000 -0.445307 H -0.089829 0.188726 0.419715 C -0.164606 -1.563388 -0.248876 H 0.042233 -1.978156 -1.234255 H 0.660116 -1.854385 0.387579 H -1.087146 -1.892145 0.104130 Methanol-30water-NPT-pos-1_01025 FINAL SINGLE POINT ENERGY -115.608532564457 Magnitude (Debye) : 1.76353 O -0.120691 -0.173061 -0.443297 H -0.077246 0.202636 0.435672 C -0.165011 -1.567561 -0.245961 H 0.037633 -1.982100 -1.234540 H 0.653182 -1.864348 0.384301 H -1.087394 -1.903933 0.111013 Methanol-30water-NPT-pos-1_01026 FINAL SINGLE POINT ENERGY -115.609323538469 Magnitude (Debye) : 1.75985 O -0.118592 -0.174063 -0.441113 H -0.063066 0.220956 0.455707 C -0.164164 -1.571287 -0.244445 H 0.032466 -1.989031 -1.234198 H 0.650949 -1.876110 0.386128 H -1.100829 -1.920089 0.123822 Methanol-30water-NPT-pos-1_01027 FINAL SINGLE POINT ENERGY -115.609077952677 Magnitude (Debye) : 1.74196 O -0.116982 -0.174841 -0.438169 H -0.047655 0.238717 0.470279 C -0.162619 -1.574662 -0.244101 H 0.026628 -1.998393 -1.232877 H 0.653582 -1.889169 0.392780 H -1.120367 -1.937520 0.139622 Methanol-30water-NPT-pos-1_01028 FINAL SINGLE POINT ENERGY -115.608471817685 Magnitude (Debye) : 1.71524 O -0.115839 -0.175319 -0.434102 H -0.031425 0.252139 0.473204 C -0.160905 -1.577877 -0.244500 H 0.020134 -2.009578 -1.230439 H 0.659430 -1.902353 0.402490 H -1.137453 -1.952652 0.154898 Methanol-30water-NPT-pos-1_01029 FINAL SINGLE POINT ENERGY -115.608581740097 Magnitude (Debye) : 1.68743 O -0.115146 -0.175533 -0.428855 H -0.014626 0.259396 0.462857 C -0.159331 -1.581118 -0.245169 H 0.013155 -2.021979 -1.226997 H 0.665913 -1.914127 0.412633 H -1.145434 -1.962686 0.166855 Methanol-30water-NPT-pos-1_01030 FINAL SINGLE POINT ENERGY -115.609460554881 Magnitude (Debye) : 1.66634 O -0.114903 -0.175643 -0.422677 H 0.002881 0.260933 0.442259 C -0.157976 -1.584501 -0.245707 H 0.006002 -2.035015 -1.222886 H 0.670596 -1.923039 0.420586 H -1.140880 -1.966098 0.173950 Methanol-30water-NPT-pos-1_01031 FINAL SINGLE POINT ENERGY -115.610133668490 Magnitude (Debye) : 1.65817 O -0.115150 -0.175922 -0.416097 H 0.021905 0.259543 0.418695 C -0.156740 -1.588037 -0.245857 H -0.000924 -2.048121 -1.218574 H 0.671974 -1.928073 0.424409 H -1.123861 -1.962741 0.176038 Methanol-30water-NPT-pos-1_01032 FINAL SINGLE POINT ENERGY -115.610000472691 Magnitude (Debye) : 1.66507 O -0.115970 -0.176714 -0.409803 H 0.044047 0.259616 0.401864 C -0.155363 -1.591609 -0.245554 H -0.007193 -2.060730 -1.214550 H 0.669871 -1.928855 0.423236 H -1.097953 -1.953858 0.174438 Methanol-30water-NPT-pos-1_01033 FINAL SINGLE POINT ENERGY -115.609488035462 Magnitude (Debye) : 1.68338 O -0.117454 -0.178261 -0.404333 H 0.071088 0.264606 0.399028 C -0.153451 -1.594967 -0.244939 H -0.012406 -2.072249 -1.211220 H 0.665542 -1.925719 0.417420 H -1.069956 -1.942003 0.171902 Methanol-30water-NPT-pos-1_01034 FINAL SINGLE POINT ENERGY -115.608619283272 Magnitude (Debye) : 1.70516 O -0.119615 -0.180512 -0.399734 H 0.103557 0.273874 0.409659 C -0.150553 -1.597773 -0.244327 H -0.016260 -2.082077 -1.208839 H 0.661512 -1.919664 0.408465 H -1.048560 -1.930577 0.172140 Methanol-30water-NPT-pos-1_01035 FINAL SINGLE POINT ENERGY -115.607442197842 Magnitude (Debye) : 1.72203 O -0.122342 -0.183132 -0.395600 H 0.139981 0.282791 0.426047 C -0.146383 -1.599725 -0.244067 H -0.018624 -2.089678 -1.207500 H 0.661028 -1.912151 0.398662 H -1.040931 -1.922575 0.178346 Methanol-30water-NPT-pos-1_01036 FINAL SINGLE POINT ENERGY -115.606666541681 Magnitude (Debye) : 1.72839 O -0.125453 -0.185723 -0.391424 H 0.177716 0.285988 0.438993 C -0.141084 -1.600695 -0.244327 H -0.019584 -2.094661 -1.207163 H 0.667036 -1.904705 0.390368 H -1.048361 -1.919055 0.191197 Methanol-30water-NPT-pos-1_01037 FINAL SINGLE POINT ENERGY -115.606542883950 Magnitude (Debye) : 1.72353 O -0.128773 -0.187989 -0.386855 H 0.214222 0.279896 0.442000 C -0.135216 -1.600781 -0.244981 H -0.019408 -2.096827 -1.207700 H 0.680938 -1.898405 0.385026 H -1.065261 -1.918864 0.208285 Methanol-30water-NPT-pos-1_01038 FINAL SINGLE POINT ENERGY -115.606919731305 Magnitude (Debye) : 1.71121 O -0.132182 -0.189797 -0.381769 H 0.247880 0.263474 0.432475 C -0.129406 -1.600220 -0.245674 H -0.018445 -2.096191 -1.208956 H 0.701825 -1.893552 0.382477 H -1.082773 -1.919914 0.225696 Methanol-30water-NPT-pos-1_01039 FINAL SINGLE POINT ENERGY -115.607525052590 Magnitude (Debye) : 1.69760 O -0.135644 -0.191165 -0.376271 H 0.278531 0.238210 0.411743 C -0.124043 -1.599287 -0.245996 H -0.017011 -2.092961 -1.210799 H 0.726758 -1.889713 0.381082 H -1.092950 -1.920479 0.239915 Methanol-30water-NPT-pos-1_01040 FINAL SINGLE POINT ENERGY -115.607898263403 Magnitude (Debye) : 1.68986 O -0.139242 -0.192239 -0.370669 H 0.307935 0.207896 0.384790 C -0.119223 -1.598225 -0.245615 H -0.015350 -2.087503 -1.213117 H 0.751911 -1.886098 0.378545 H -1.090831 -1.919737 0.248774 Methanol-30water-NPT-pos-1_01041 FINAL SINGLE POINT ENERGY -115.607945702876 Magnitude (Debye) : 1.69493 O -0.143176 -0.193240 -0.365409 H 0.339803 0.177821 0.359100 C -0.114816 -1.597209 -0.244374 H -0.013632 -2.080281 -1.215810 H 0.773821 -1.881959 0.372843 H -1.074925 -1.917829 0.251695 Methanol-30water-NPT-pos-1_01042 FINAL SINGLE POINT ENERGY -115.608190529585 Magnitude (Debye) : 1.71684 O -0.147670 -0.194338 -0.360861 H 0.378208 0.152733 0.341245 C -0.110539 -1.596319 -0.242329 H -0.011973 -2.071809 -1.218767 H 0.790239 -1.876864 0.362818 H -1.047149 -1.915833 0.249726 Methanol-30water-NPT-pos-1_01043 FINAL SINGLE POINT ENERGY -115.608148003741 Magnitude (Debye) : 1.75390 O -0.152750 -0.195504 -0.357047 H 0.424126 0.134452 0.332315 C -0.105989 -1.595532 -0.239763 H -0.010453 -2.062600 -1.221867 H 0.800549 -1.870817 0.348413 H -1.012630 -1.915731 0.245520 Methanol-30water-NPT-pos-1_01044 FINAL SINGLE POINT ENERGY -115.606529899192 Magnitude (Debye) : 1.79837 O -0.158139 -0.196512 -0.353599 H 0.473495 0.121698 0.327224 C -0.100707 -1.594731 -0.237148 H -0.009140 -2.053148 -1.225015 H 0.805891 -1.864287 0.330662 H -0.978937 -1.920222 0.243027 Methanol-30water-NPT-pos-1_01045 FINAL SINGLE POINT ENERGY -115.604110439826 Magnitude (Debye) : 1.83937 O -0.163393 -0.197092 -0.350024 H 0.519445 0.112205 0.318885 C -0.094330 -1.593755 -0.235041 H -0.008133 -2.043929 -1.228169 H 0.808981 -1.858135 0.311505 H -0.953756 -1.931985 0.246311 Methanol-30water-NPT-pos-1_01046 FINAL SINGLE POINT ENERGY -115.603028277381 Magnitude (Debye) : 1.86718 O -0.168115 -0.197060 -0.345946 H 0.555715 0.104459 0.302114 C -0.086863 -1.592511 -0.233866 H -0.007610 -2.035385 -1.231349 H 0.813498 -1.853424 0.293377 H -0.940950 -1.952218 0.257402 Methanol-30water-NPT-pos-1_01047 FINAL SINGLE POINT ENERGY -115.603878402576 Magnitude (Debye) : 1.87660 O -0.172079 -0.196361 -0.341184 H 0.578618 0.098176 0.274947 C -0.078784 -1.591079 -0.233743 H -0.007821 -2.027908 -1.234594 H 0.822885 -1.851077 0.278504 H -0.938112 -1.979459 0.274812 Methanol-30water-NPT-pos-1_01048 FINAL SINGLE POINT ENERGY -115.605561929302 Magnitude (Debye) : 1.86771 O -0.175272 -0.195067 -0.335752 H 0.587856 0.094213 0.238617 C -0.070771 -1.589716 -0.234490 H -0.009028 -2.021808 -1.237927 H 0.838873 -1.851461 0.268052 H -0.938497 -2.010041 0.294453 Methanol-30water-NPT-pos-1_01049 FINAL SINGLE POINT ENERGY -115.606713876465 Magnitude (Debye) : 1.84531 O -0.177926 -0.193363 -0.329847 H 0.586967 0.094484 0.197201 C -0.063313 -1.588748 -0.235764 H -0.011400 -2.017280 -1.241306 H 0.860571 -1.854123 0.261626 H -0.935003 -2.039694 0.311865 Methanol-30water-NPT-pos-1_01050 FINAL SINGLE POINT ENERGY -115.606806181056 Magnitude (Debye) : 1.81772 O -0.180506 -0.191526 -0.323808 H 0.583154 0.101805 0.156795 C -0.056550 -1.588468 -0.237202 H -0.014954 -2.014378 -1.244614 H 0.884875 -1.857917 0.257532 H -0.922720 -2.064829 0.323760 Methanol-30water-NPT-pos-1_01051 FINAL SINGLE POINT ENERGY -115.606903077494 Magnitude (Debye) : 1.79408 O -0.183563 -0.189866 -0.317978 H 0.584906 0.119093 0.123402 C -0.050326 -1.589055 -0.238520 H -0.019530 -2.013009 -1.247683 H 0.907874 -1.861445 0.253573 H -0.899660 -2.083139 0.328574 Methanol-30water-NPT-pos-1_01052 FINAL SINGLE POINT ENERGY -115.607923311096 Magnitude (Debye) : 1.78033 O -0.187402 -0.188586 -0.312507 H 0.596548 0.147415 0.099647 C -0.044313 -1.590523 -0.239582 H -0.024816 -2.012937 -1.250355 H 0.926273 -1.863501 0.247813 H -0.866740 -2.093850 0.326582 Methanol-30water-NPT-pos-1_01053 FINAL SINGLE POINT ENERGY -115.608421865458 Magnitude (Debye) : 1.77696 O -0.191832 -0.187668 -0.307262 H 0.614401 0.184283 0.083470 C -0.038088 -1.592703 -0.240441 H -0.030385 -2.013819 -1.252557 H 0.938284 -1.863340 0.239031 H -0.827621 -2.097898 0.319940 Methanol-30water-NPT-pos-1_01054 FINAL SINGLE POINT ENERGY -115.607036751461 Magnitude (Debye) : 1.78001 O -0.196356 -0.186917 -0.301987 H 0.629824 0.224573 0.070646 C -0.031183 -1.595248 -0.241343 H -0.035765 -2.015245 -1.254344 H 0.944005 -1.860773 0.226886 H -0.788361 -2.097989 0.312593 Methanol-30water-NPT-pos-1_01055 FINAL SINGLE POINT ENERGY -115.604927814987 Magnitude (Debye) : 1.78339 O -0.200519 -0.186110 -0.296486 H 0.634886 0.262928 0.057752 C -0.023179 -1.597687 -0.242683 H -0.040535 -2.016775 -1.255900 H 0.945424 -1.856142 0.211923 H -0.756185 -2.098030 0.309533 Methanol-30water-NPT-pos-1_01056 FINAL SINGLE POINT ENERGY -115.604429174201 Magnitude (Debye) : 1.78113 O -0.204087 -0.185100 -0.290683 H 0.625312 0.295417 0.043194 C -0.013904 -1.599565 -0.244832 H -0.044439 -2.017991 -1.257468 H 0.946062 -1.850224 0.195443 H -0.736711 -2.101371 0.314817 Methanol-30water-NPT-pos-1_01057 FINAL SINGLE POINT ENERGY -115.606028286730 Magnitude (Debye) : 1.76911 O -0.207078 -0.183873 -0.284620 H 0.601046 0.320179 0.027099 C -0.003623 -1.600641 -0.247919 H -0.047457 -2.018558 -1.259273 H 0.950133 -1.844051 0.179199 H -0.730778 -2.108580 0.329088 Methanol-30water-NPT-pos-1_01058 FINAL SINGLE POINT ENERGY -115.607774324100 Magnitude (Debye) : 1.74638 O -0.209755 -0.182573 -0.278436 H 0.566118 0.337780 0.011035 C 0.007037 -1.600947 -0.251746 H -0.049779 -2.018250 -1.261469 H 0.961144 -1.838584 0.164814 H -0.734007 -2.117038 0.349038 Methanol-30water-NPT-pos-1_01059 FINAL SINGLE POINT ENERGY -115.607781531315 Magnitude (Debye) : 1.71563 O -0.212598 -0.181514 -0.272348 H 0.528222 0.351492 -0.002244 C 0.017430 -1.600664 -0.255898 H -0.051689 -2.016946 -1.264124 H 0.980346 -1.834324 0.153082 H -0.739606 -2.122845 0.369484 Methanol-30water-NPT-pos-1_01060 FINAL SINGLE POINT ENERGY -115.606473846895 Magnitude (Debye) : 1.68214 O -0.216191 -0.181127 -0.266605 H 0.496889 0.366643 -0.009474 C 0.027186 -1.599974 -0.259913 H -0.053413 -2.014590 -1.267219 H 1.006013 -1.831105 0.143603 H -0.741380 -2.122855 0.385736 Methanol-30water-NPT-pos-1_01061 FINAL SINGLE POINT ENERGY -115.605765731592 Magnitude (Debye) : 1.65188 O -0.220931 -0.181741 -0.261388 H 0.478954 0.387504 -0.008426 C 0.036260 -1.598982 -0.263402 H -0.055028 -2.011143 -1.270651 H 1.034205 -1.828234 0.135069 H -0.735206 -2.115567 0.394810 Methanol-30water-NPT-pos-1_01062 FINAL SINGLE POINT ENERGY -115.605847462932 Magnitude (Debye) : 1.63006 O -0.226752 -0.183322 -0.256712 H 0.473954 0.413216 0.000534 C 0.044832 -1.597700 -0.266128 H -0.056437 -2.006561 -1.274242 H 1.060403 -1.824857 0.125916 H -0.719414 -2.101247 0.395744 Methanol-30water-NPT-pos-1_01063 FINAL SINGLE POINT ENERGY -115.605406392723 Magnitude (Debye) : 1.62010 O -0.233195 -0.185471 -0.252455 H 0.475289 0.437894 0.014824 C 0.053192 -1.596043 -0.268056 H -0.057409 -2.000792 -1.277782 H 1.080993 -1.820254 0.114895 H -0.694850 -2.081866 0.389674 Methanol-30water-NPT-pos-1_01064 FINAL SINGLE POINT ENERGY -115.604188014614 Magnitude (Debye) : 1.62282 O -0.239736 -0.187687 -0.248464 H 0.475426 0.454726 0.031413 C 0.061682 -1.593830 -0.269381 H -0.057662 -1.993791 -1.281071 H 1.094104 -1.813997 0.101376 H -0.664861 -2.060988 0.379839 Methanol-30water-NPT-pos-1_01065 FINAL SINGLE POINT ENERGY -115.603156327535 Magnitude (Debye) : 1.63631 O -0.246004 -0.189577 -0.244631 H 0.469301 0.459129 0.048067 C 0.070643 -1.590798 -0.270500 H -0.056965 -1.985545 -1.283974 H 1.099922 -1.805972 0.085429 H -0.634845 -2.043389 0.371236 Methanol-30water-NPT-pos-1_01066 FINAL SINGLE POINT ENERGY -115.603570677263 Magnitude (Debye) : 1.65623 O -0.251837 -0.190936 -0.240913 H 0.455147 0.449699 0.063772 C 0.080298 -1.586672 -0.271900 H -0.055231 -1.976119 -1.286453 H 1.100676 -1.796373 0.067814 H -0.610618 -2.033927 0.369209 Methanol-30water-NPT-pos-1_01067 FINAL SINGLE POINT ENERGY -115.605538973663 Magnitude (Debye) : 1.67717 O -0.257287 -0.191774 -0.237345 H 0.434492 0.428308 0.078951 C 0.090535 -1.581308 -0.273929 H -0.052577 -1.965708 -1.288582 H 1.100281 -1.785651 0.049863 H -0.595411 -2.035580 0.376729 Methanol-30water-NPT-pos-1_01068 FINAL SINGLE POINT ENERGY -115.607302491289 Magnitude (Debye) : 1.69497 O -0.262609 -0.192318 -0.234045 H 0.412045 0.400011 0.095669 C 0.100804 -1.574810 -0.276600 H -0.049306 -1.954657 -1.290535 H 1.103384 -1.774366 0.033178 H -0.587682 -2.047940 0.392284 Methanol-30water-NPT-pos-1_01069 FINAL SINGLE POINT ENERGY -115.607665957356 Magnitude (Debye) : 1.70840 O -0.268199 -0.192943 -0.231209 H 0.394717 0.372054 0.117459 C 0.110344 -1.567494 -0.279627 H -0.045797 -1.943420 -1.292543 H 1.113692 -1.762897 0.019073 H -0.582264 -2.067724 0.410787 Methanol-30water-NPT-pos-1_01070 FINAL SINGLE POINT ENERGY -115.607701460467 Magnitude (Debye) : 1.71889 O -0.274381 -0.193963 -0.229022 H 0.388259 0.350698 0.147819 C 0.118566 -1.559773 -0.282613 H -0.042354 -1.932474 -1.294832 H 1.132204 -1.751127 0.007985 H -0.573435 -2.090633 0.426419 Methanol-30water-NPT-pos-1_01071 FINAL SINGLE POINT ENERGY -115.607967513823 Magnitude (Debye) : 1.72862 O -0.281116 -0.195367 -0.227481 H 0.392521 0.337130 0.187456 C 0.125282 -1.552049 -0.285208 H -0.039094 -1.922216 -1.297547 H 1.156623 -1.738365 -0.000716 H -0.557061 -2.112838 0.434736 Methanol-30water-NPT-pos-1_01072 FINAL SINGLE POINT ENERGY -115.607523620232 Magnitude (Debye) : 1.73845 O -0.287963 -0.196814 -0.226337 H 0.400845 0.327357 0.233110 C 0.130662 -1.544663 -0.287196 H -0.035915 -1.912898 -1.300691 H 1.182506 -1.723626 -0.008369 H -0.531265 -2.131686 0.433434 Methanol-30water-NPT-pos-1_01073 FINAL SINGLE POINT ENERGY -115.606448860962 Magnitude (Debye) : 1.74843 O -0.294376 -0.197892 -0.225215 H 0.404630 0.316168 0.279589 C 0.135088 -1.537855 -0.288549 H -0.032557 -1.904581 -1.304123 H 1.205188 -1.706021 -0.016447 H -0.496406 -2.145983 0.422454 Methanol-30water-NPT-pos-1_01074 FINAL SINGLE POINT ENERGY -115.605795650027 Magnitude (Debye) : 1.75916 O -0.299960 -0.198309 -0.223780 H 0.397398 0.300151 0.322358 C 0.139024 -1.531722 -0.289446 H -0.028685 -1.897132 -1.307613 H 1.221244 -1.685004 -0.026140 H -0.454889 -2.156187 0.403945 Methanol-30water-NPT-pos-1_01075 FINAL SINGLE POINT ENERGY -115.606055826365 Magnitude (Debye) : 1.77102 O -0.304557 -0.197950 -0.221812 H 0.376145 0.278398 0.358907 C 0.142941 -1.526187 -0.290267 H -0.023990 -1.890261 -1.310942 H 1.229210 -1.660448 -0.038147 H -0.410844 -2.164522 0.382097 Methanol-30water-NPT-pos-1_01076 FINAL SINGLE POINT ENERGY -115.606902155298 Magnitude (Debye) : 1.78246 O -0.308251 -0.196865 -0.219249 H 0.341394 0.252307 0.389278 C 0.147253 -1.521016 -0.291528 H -0.018278 -1.883605 -1.314016 H 1.229778 -1.632616 -0.052621 H -0.369364 -2.174644 0.362435 Methanol-30water-NPT-pos-1_01077 FINAL SINGLE POINT ENERGY -115.607793155760 Magnitude (Debye) : 1.78998 O -0.311341 -0.195246 -0.216214 H 0.296907 0.225237 0.416318 C 0.152197 -1.515931 -0.293737 H -0.011539 -1.876821 -1.316930 H 1.225649 -1.602093 -0.069176 H -0.334930 -2.190187 0.350029 Methanol-30water-NPT-pos-1_01078 FINAL SINGLE POINT ENERGY -115.608338013958 Magnitude (Debye) : 1.79015 O -0.314277 -0.193388 -0.213009 H 0.248710 0.201828 0.445610 C 0.157713 -1.510793 -0.297176 H -0.003979 -1.869672 -1.319957 H 1.220997 -1.569693 -0.086974 H -0.309501 -2.212314 0.347053 Methanol-30water-NPT-pos-1_01079 FINAL SINGLE POINT ENERGY -115.608656410273 Magnitude (Debye) : 1.78160 O -0.317497 -0.191580 -0.210000 H 0.202538 0.186272 0.483553 C 0.163473 -1.505714 -0.301791 H 0.004002 -1.862055 -1.323497 H 1.220367 -1.536359 -0.104946 H -0.291884 -2.238309 0.351693 Methanol-30water-NPT-pos-1_01080 FINAL SINGLE POINT ENERGY -115.608802257051 Magnitude (Debye) : 1.76567 O -0.321188 -0.189941 -0.207347 H 0.160243 0.179750 0.532930 C 0.169103 -1.500965 -0.307282 H 0.011900 -1.853987 -1.327992 H 1.227047 -1.503070 -0.122155 H -0.278979 -2.262851 0.359593 Methanol-30water-NPT-pos-1_01081 FINAL SINGLE POINT ENERGY -115.607987002976 Magnitude (Debye) : 1.74556 O -0.325231 -0.188370 -0.204807 H 0.118990 0.179539 0.589831 C 0.174423 -1.496784 -0.313260 H 0.019227 -1.845527 -1.333833 H 1.241591 -1.470826 -0.138129 H -0.267512 -2.280536 0.366168 Methanol-30water-NPT-pos-1_01082 FINAL SINGLE POINT ENERGY -115.606075813182 Magnitude (Debye) : 1.72546 O -0.329394 -0.186662 -0.201891 H 0.074455 0.181026 0.645996 C 0.179539 -1.493256 -0.319381 H 0.025613 -1.836705 -1.341223 H 1.261564 -1.440706 -0.152933 H -0.255033 -2.287599 0.368086 Methanol-30water-NPT-pos-1_01083 FINAL SINGLE POINT ENERGY -115.604358279217 Magnitude (Debye) : 1.70981 O -0.333517 -0.184655 -0.198140 H 0.023891 0.180147 0.693332 C 0.184756 -1.490280 -0.325414 H 0.030846 -1.827450 -1.350059 H 1.282743 -1.413858 -0.166963 H -0.240233 -2.282542 0.363794 Methanol-30water-NPT-pos-1_01084 FINAL SINGLE POINT ENERGY -115.604114611782 Magnitude (Debye) : 1.70194 O -0.337565 -0.182282 -0.193279 H -0.033135 0.174446 0.726489 C 0.190440 -1.487583 -0.331290 H 0.034862 -1.817568 -1.359886 H 1.300824 -1.391369 -0.180670 H -0.223000 -2.266265 0.353640 Methanol-30water-NPT-pos-1_01085 FINAL SINGLE POINT ENERGY -115.605473472676 Magnitude (Debye) : 1.70215 O -0.341591 -0.179567 -0.187267 H -0.095349 0.163127 0.743635 C 0.196921 -1.484748 -0.337117 H 0.037695 -1.806793 -1.369983 H 1.312694 -1.374067 -0.194384 H -0.204400 -2.242036 0.339879 Methanol-30water-NPT-pos-1_01086 FINAL SINGLE POINT ENERGY -115.607345119300 Magnitude (Debye) : 1.70752 O -0.345708 -0.176610 -0.180304 H -0.160489 0.146879 0.746751 C 0.204437 -1.481261 -0.343166 H 0.039417 -1.794878 -1.379554 H 1.317080 -1.362355 -0.208235 H -0.186547 -2.215179 0.326461 Methanol-30water-NPT-pos-1_01087 FINAL SINGLE POINT ENERGY -115.608536268082 Magnitude (Debye) : 1.71359 O -0.350042 -0.173577 -0.172850 H -0.225946 0.127720 0.741936 C 0.213081 -1.476595 -0.349781 H 0.040076 -1.781713 -1.387951 H 1.314761 -1.356099 -0.222138 H -0.172048 -2.191924 0.318091 Methanol-30water-NPT-pos-1_01088 FINAL SINGLE POINT ENERGY -115.608952674392 Magnitude (Debye) : 1.71606 O -0.354681 -0.170673 -0.165576 H -0.289440 0.108613 0.738763 C 0.222708 -1.470391 -0.357204 H 0.039653 -1.767406 -1.394859 H 1.308530 -1.354617 -0.235784 H -0.162816 -2.177070 0.318157 Methanol-30water-NPT-pos-1_01089 FINAL SINGLE POINT ENERGY -115.609314364019 Magnitude (Debye) : 1.71155 O -0.359626 -0.168065 -0.159138 H -0.349815 0.092131 0.746625 C 0.232861 -1.462618 -0.365370 H 0.038039 -1.752308 -1.400380 H 1.302780 -1.356769 -0.248674 H -0.158797 -2.171627 0.326484 Methanol-30water-NPT-pos-1_01090 FINAL SINGLE POINT ENERGY -115.609439152492 Magnitude (Debye) : 1.69914 O -0.364785 -0.165771 -0.153770 H -0.407012 0.078594 0.768381 C 0.242849 -1.453571 -0.373884 H 0.035079 -1.736939 -1.404991 H 1.302405 -1.361197 -0.260235 H -0.157846 -2.172720 0.339134 Methanol-30water-NPT-pos-1_01091 FINAL SINGLE POINT ENERGY -115.608269848717 Magnitude (Debye) : 1.68209 O -0.370070 -0.163657 -0.149136 H -0.460748 0.065850 0.797953 C 0.252000 -1.443675 -0.382196 H 0.030680 -1.721856 -1.409360 H 1.310910 -1.366612 -0.270044 H -0.156894 -2.175786 0.350525 Methanol-30water-NPT-pos-1_01092 FINAL SINGLE POINT ENERGY -115.606118752158 Magnitude (Debye) : 1.66670 O -0.375444 -0.161552 -0.144637 H -0.509691 0.051099 0.825198 C 0.259915 -1.433301 -0.389794 H 0.024937 -1.707501 -1.414067 H 1.328531 -1.371985 -0.278070 H -0.153217 -2.176789 0.355758 Methanol-30water-NPT-pos-1_01093 FINAL SINGLE POINT ENERGY -115.604553162292 Magnitude (Debye) : 1.65921 O -0.380905 -0.159346 -0.139771 H -0.551938 0.032496 0.841702 C 0.266553 -1.422698 -0.396323 H 0.018235 -1.694088 -1.419340 H 1.351908 -1.376493 -0.284742 H -0.145093 -2.173268 0.351809 Methanol-30water-NPT-pos-1_01094 FINAL SINGLE POINT ENERGY -115.604668287437 Magnitude (Debye) : 1.66310 O -0.386434 -0.157011 -0.134288 H -0.585921 0.009552 0.843326 C 0.272125 -1.411995 -0.401644 H 0.011249 -1.681563 -1.424949 H 1.375667 -1.379347 -0.290774 H -0.131986 -2.164592 0.337860 Methanol-30water-NPT-pos-1_01095 FINAL SINGLE POINT ENERGY -115.606114988973 Magnitude (Debye) : 1.67813 O -0.391970 -0.154578 -0.128229 H -0.611109 -0.017096 0.830802 C 0.276937 -1.401220 -0.405847 H 0.004856 -1.669651 -1.430322 H 1.394572 -1.379706 -0.296916 H -0.114554 -2.151970 0.315289 Methanol-30water-NPT-pos-1_01096 FINAL SINGLE POINT ENERGY -115.607283394867 Magnitude (Debye) : 1.70100 O -0.397389 -0.152116 -0.121938 H -0.628449 -0.046024 0.809904 C 0.281282 -1.390299 -0.409235 H -0.000017 -1.657946 -1.434825 H 1.404998 -1.376691 -0.303757 H -0.094572 -2.138373 0.287503 Methanol-30water-NPT-pos-1_01097 FINAL SINGLE POINT ENERGY -115.607082446084 Magnitude (Debye) : 1.72700 O -0.402497 -0.149705 -0.116023 H -0.640499 -0.075473 0.791002 C 0.285385 -1.379063 -0.412259 H -0.002563 -1.646016 -1.438065 H 1.405565 -1.369459 -0.311617 H -0.074633 -2.128134 0.259374 Methanol-30water-NPT-pos-1_01098 FINAL SINGLE POINT ENERGY -115.606834305217 Magnitude (Debye) : 1.75103 O -0.407085 -0.147384 -0.111155 H -0.650614 -0.104106 0.785674 C 0.289340 -1.367320 -0.415391 H -0.002249 -1.633517 -1.440109 H 1.397287 -1.357299 -0.320498 H -0.057424 -2.125714 0.235870 Methanol-30water-NPT-pos-1_01099 FINAL SINGLE POINT ENERGY -115.607949471034 Magnitude (Debye) : 1.76841 O -0.411056 -0.145127 -0.107604 H -0.660729 -0.131595 0.799304 C 0.293036 -1.355017 -0.418938 H 0.001086 -1.620265 -1.441542 H 1.383444 -1.339721 -0.330058 H -0.044596 -2.133512 0.219966 Methanol-30water-NPT-pos-1_01100 FINAL SINGLE POINT ENERGY -115.608725781290 Magnitude (Debye) : 1.77594 O -0.414531 -0.142880 -0.104953 H -0.669757 -0.158149 0.826399 C 0.296127 -1.342375 -0.422920 H 0.007223 -1.606263 -1.443356 H 1.369063 -1.316527 -0.339632 H -0.036000 -2.150115 0.211253 Methanol-30water-NPT-pos-1_01101 FINAL SINGLE POINT ENERGY -115.607715805761 Magnitude (Debye) : 1.77320 O -0.417755 -0.140625 -0.102403 H -0.674852 -0.183508 0.855358 C 0.298150 -1.329842 -0.427133 H 0.015665 -1.591661 -1.446705 H 1.359623 -1.287844 -0.348363 H -0.030000 -2.170778 0.206610 Methanol-30water-NPT-pos-1_01102 FINAL SINGLE POINT ENERGY -115.606251778274 Magnitude (Debye) : 1.76327 O -0.420959 -0.138396 -0.099243 H -0.673605 -0.206737 0.875881 C 0.298767 -1.317908 -0.431312 H 0.025826 -1.576639 -1.452573 H 1.358899 -1.254132 -0.355435 H -0.024485 -2.189645 0.202169 Methanol-30water-NPT-pos-1_01103 FINAL SINGLE POINT ENERGY -115.606136501158 Magnitude (Debye) : 1.75144 O -0.424290 -0.136249 -0.095065 H -0.665042 -0.226659 0.882405 C 0.297972 -1.306950 -0.435268 H 0.037225 -1.561278 -1.461435 H 1.366993 -1.216278 -0.360311 H -0.017685 -2.201774 0.194854 Methanol-30water-NPT-pos-1_01104 FINAL SINGLE POINT ENERGY -115.607480730810 Magnitude (Debye) : 1.74287 O -0.427800 -0.134233 -0.089806 H -0.649719 -0.242312 0.874717 C 0.296124 -1.297152 -0.438947 H 0.049591 -1.545487 -1.473048 H 1.380244 -1.175692 -0.362823 H -0.008544 -2.204144 0.183019 Methanol-30water-NPT-pos-1_01105 FINAL SINGLE POINT ENERGY -115.608834323936 Magnitude (Debye) : 1.74124 O -0.431466 -0.132361 -0.083748 H -0.629539 -0.253296 0.857954 C 0.293790 -1.288492 -0.442452 H 0.062841 -1.529001 -1.486464 H 1.393133 -1.134256 -0.363088 H 0.003187 -2.195987 0.166561 Methanol-30water-NPT-pos-1_01106 FINAL SINGLE POINT ENERGY -115.608798033957 Magnitude (Debye) : 1.74845 O -0.435208 -0.130588 -0.077484 H -0.607333 -0.260007 0.842130 C 0.291568 -1.280746 -0.446024 H 0.076955 -1.511475 -1.500294 H 1.400569 -1.094045 -0.361373 H 0.016954 -2.178909 0.146859 Methanol-30water-NPT-pos-1_01107 FINAL SINGLE POINT ENERGY -115.607927006623 Magnitude (Debye) : 1.76428 O -0.438954 -0.128817 -0.071732 H -0.585834 -0.263461 0.839110 C 0.289973 -1.273510 -0.450007 H 0.091835 -1.492616 -1.513124 H 1.399307 -1.056985 -0.358008 H 0.031470 -2.156866 0.126624 Methanol-30water-NPT-pos-1_01108 FINAL SINGLE POINT ENERGY -115.607672626022 Magnitude (Debye) : 1.78556 O -0.442728 -0.126961 -0.066892 H -0.566164 -0.264326 0.855487 C 0.289381 -1.266251 -0.454773 H 0.107195 -1.472304 -1.523911 H 1.388493 -1.024560 -0.353322 H 0.044944 -2.135653 0.109458 Methanol-30water-NPT-pos-1_01109 FINAL SINGLE POINT ENERGY -115.607592117380 Magnitude (Debye) : 1.80606 O -0.446672 -0.125011 -0.062694 H -0.547370 -0.261987 0.887028 C 0.289972 -1.258447 -0.460609 H 0.122521 -1.450661 -1.532262 H 1.369757 -0.997620 -0.347590 H 0.055591 -2.121253 0.098736 Methanol-30water-NPT-pos-1_01110 FINAL SINGLE POINT ENERGY -115.606791997784 Magnitude (Debye) : 1.81847 O -0.450966 -0.123019 -0.058437 H -0.527742 -0.255038 0.922320 C 0.291675 -1.249813 -0.467569 H 0.137110 -1.428069 -1.538549 H 1.347048 -0.976263 -0.340937 H 0.062379 -2.117112 0.095887 Methanol-30water-NPT-pos-1_01111 FINAL SINGLE POINT ENERGY -115.605523851526 Magnitude (Debye) : 1.81783 O -0.455734 -0.121032 -0.053452 H -0.506105 -0.242426 0.950288 C 0.294152 -1.240451 -0.475395 H 0.150158 -1.405099 -1.543797 H 1.326062 -0.959853 -0.333259 H 0.065481 -2.122220 0.099270 Methanol-30water-NPT-pos-1_01112 FINAL SINGLE POINT ENERGY -115.604713080549 Magnitude (Debye) : 1.80393 O -0.461021 -0.119071 -0.047362 H -0.482078 -0.223956 0.964148 C 0.296916 -1.230760 -0.483597 H 0.160915 -1.382388 -1.549379 H 1.312862 -0.947304 -0.324264 H 0.066007 -2.131992 0.104865 Methanol-30water-NPT-pos-1_01113 FINAL SINGLE POINT ENERGY -115.605164151146 Magnitude (Debye) : 1.78140 O -0.466800 -0.117137 -0.040118 H -0.455833 -0.200217 0.962262 C 0.299542 -1.221185 -0.491630 H 0.168860 -1.360467 -1.556511 H 1.311613 -0.937673 -0.313755 H 0.065344 -2.140897 0.108112 Methanol-30water-NPT-pos-1_01114 FINAL SINGLE POINT ENERGY -115.606500578220 Magnitude (Debye) : 1.75798 O -0.472998 -0.115220 -0.032004 H -0.427697 -0.172323 0.948124 C 0.301874 -1.212013 -0.499028 H 0.173831 -1.339625 -1.565731 H 1.322530 -0.930742 -0.302072 H 0.064643 -2.144543 0.105386 Methanol-30water-NPT-pos-1_01115 FINAL SINGLE POINT ENERGY -115.607412156094 Magnitude (Debye) : 1.74190 O -0.479526 -0.113311 -0.023605 H -0.397694 -0.141557 0.929972 C 0.304053 -1.203320 -0.505472 H 0.176052 -1.319857 -1.576588 H 1.341781 -0.927044 -0.290285 H 0.064607 -2.140548 0.094613 Methanol-30water-NPT-pos-1_01116 FINAL SINGLE POINT ENERGY -115.607647412425 Magnitude (Debye) : 1.73926 O -0.486317 -0.111418 -0.015661 H -0.365162 -0.108881 0.918609 C 0.306378 -1.195002 -0.510821 H 0.176045 -1.300912 -1.587754 H 1.363448 -0.927294 -0.279939 H 0.065408 -2.128728 0.075384 Methanol-30water-NPT-pos-1_01117 FINAL SINGLE POINT ENERGY -115.608119930768 Magnitude (Debye) : 1.75196 O -0.493320 -0.109571 -0.008699 H -0.329066 -0.074635 0.921613 C 0.309149 -1.186831 -0.515113 H 0.174493 -1.282386 -1.597503 H 1.381852 -0.931805 -0.272558 H 0.066657 -2.111114 0.048901 Methanol-30water-NPT-pos-1_01118 FINAL SINGLE POINT ENERGY -115.608404779276 Magnitude (Debye) : 1.77743 O -0.500427 -0.107797 -0.002650 H -0.289388 -0.039047 0.937379 C 0.312568 -1.178482 -0.518535 H 0.172100 -1.263818 -1.604322 H 1.393010 -0.940221 -0.269256 H 0.067401 -2.091824 0.017791 Methanol-30water-NPT-pos-1_01119 FINAL SINGLE POINT ENERGY -115.607473276245 Magnitude (Debye) : 1.80967 O -0.507418 -0.106069 0.003054 H -0.248099 -0.003052 0.956569 C 0.316703 -1.169574 -0.521366 H 0.169479 -1.244765 -1.607416 H 1.395233 -0.951531 -0.270510 H 0.066249 -2.076409 -0.014425 Methanol-30water-NPT-pos-1_01120 FINAL SINGLE POINT ENERGY -115.606103113209 Magnitude (Debye) : 1.84113 O -0.514002 -0.104321 0.009058 H -0.208380 0.031761 0.968935 C 0.321437 -1.159788 -0.523866 H 0.167088 -1.224851 -1.606973 H 1.389279 -0.964212 -0.276055 H 0.061806 -2.070118 -0.044443 Methanol-30water-NPT-pos-1_01121 FINAL SINGLE POINT ENERGY -115.605675636441 Magnitude (Debye) : 1.86455 O -0.519906 -0.102482 0.015799 H -0.173326 0.063784 0.967796 C 0.326422 -1.149061 -0.526169 H 0.165184 -1.203812 -1.604135 H 1.378282 -0.976444 -0.284843 H 0.053401 -2.075327 -0.070591 Methanol-30water-NPT-pos-1_01122 FINAL SINGLE POINT ENERGY -115.606332292090 Magnitude (Debye) : 1.87515 O -0.524921 -0.100521 0.023430 H -0.145069 0.091967 0.951055 C 0.331065 -1.137690 -0.528249 H 0.163832 -1.181511 -1.600696 H 1.367298 -0.986386 -0.295144 H 0.041642 -2.089985 -0.093401 Methanol-30water-NPT-pos-1_01123 FINAL SINGLE POINT ENERGY -115.607287316532 Magnitude (Debye) : 1.87221 O -0.528940 -0.098459 0.031828 H -0.124239 0.116190 0.921033 C 0.334654 -1.126229 -0.529996 H 0.162974 -1.157925 -1.598575 H 1.361960 -0.992534 -0.304921 H 0.028257 -2.108648 -0.114782 Methanol-30water-NPT-pos-1_01124 FINAL SINGLE POINT ENERGY -115.607732622451 Magnitude (Debye) : 1.85911 O -0.531996 -0.096388 0.040607 H -0.109492 0.137581 0.884220 C 0.336610 -1.115251 -0.531321 H 0.162569 -1.133086 -1.599196 H 1.366081 -0.994060 -0.312486 H 0.015390 -2.125040 -0.136678 Methanol-30water-NPT-pos-1_01125 FINAL SINGLE POINT ENERGY -115.607368310572 Magnitude (Debye) : 1.84139 O -0.534271 -0.094472 0.049164 H -0.097308 0.158633 0.850465 C 0.336723 -1.105181 -0.532204 H 0.162728 -1.107045 -1.603008 H 1.379440 -0.990943 -0.317098 H 0.004927 -2.134077 -0.160271 Methanol-30water-NPT-pos-1_01126 FINAL SINGLE POINT ENERGY -115.607089648404 Magnitude (Debye) : 1.82449 O -0.536033 -0.092904 0.056892 H -0.083160 0.182517 0.829771 C 0.335191 -1.096221 -0.532710 H 0.163752 -1.079859 -1.609351 H 1.397730 -0.983784 -0.319019 H -0.001884 -2.132820 -0.185801 Methanol-30water-NPT-pos-1_01127 FINAL SINGLE POINT ENERGY -115.607651180828 Magnitude (Debye) : 1.81212 O -0.537432 -0.091780 0.063538 H -0.064771 0.211014 0.826456 C 0.332455 -1.088353 -0.532984 H 0.166057 -1.051621 -1.616744 H 1.414773 -0.973470 -0.319058 H -0.004604 -2.120802 -0.212668 Methanol-30water-NPT-pos-1_01128 FINAL SINGLE POINT ENERGY -115.607852954188 Magnitude (Debye) : 1.80567 O -0.538349 -0.090990 0.069394 H -0.044509 0.242686 0.836222 C 0.329018 -1.081341 -0.533244 H 0.170035 -1.022489 -1.623423 H 1.425009 -0.960908 -0.318060 H -0.003692 -2.100152 -0.239592 Methanol-30water-NPT-pos-1_01129 FINAL SINGLE POINT ENERGY -115.606757401999 Magnitude (Debye) : 1.80401 O -0.538512 -0.090269 0.075032 H -0.027530 0.273740 0.850264 C 0.325326 -1.074738 -0.533739 H 0.175917 -0.992703 -1.627900 H 1.424955 -0.946889 -0.316600 H -0.000507 -2.075544 -0.264796 Methanol-30water-NPT-pos-1_01130 FINAL SINGLE POINT ENERGY -115.605385951519 Magnitude (Debye) : 1.80408 O -0.537711 -0.089347 0.080956 H -0.018359 0.300271 0.860807 C 0.321720 -1.067950 -0.534709 H 0.183694 -0.962587 -1.629347 H 1.413725 -0.932034 -0.314855 H 0.002889 -2.053532 -0.286333 Methanol-30water-NPT-pos-1_01131 FINAL SINGLE POINT ENERGY -115.605394290504 Magnitude (Debye) : 1.80188 O -0.535898 -0.088028 0.087454 H -0.019214 0.319665 0.863460 C 0.318377 -1.060408 -0.536338 H 0.193076 -0.932539 -1.627766 H 1.393105 -0.916761 -0.312537 H 0.004368 -2.040600 -0.302661 Methanol-30water-NPT-pos-1_01132 FINAL SINGLE POINT ENERGY -115.607099381694 Magnitude (Debye) : 1.79362 O -0.533211 -0.086232 0.094584 H -0.029755 0.331077 0.857467 C 0.315237 -1.051827 -0.538691 H 0.203504 -0.903029 -1.623961 H 1.367370 -0.901281 -0.308872 H 0.002732 -2.040054 -0.313345 Methanol-30water-NPT-pos-1_01133 FINAL SINGLE POINT ENERGY -115.608866701960 Magnitude (Debye) : 1.77699 O -0.529954 -0.084001 0.102176 H -0.047214 0.335633 0.845614 C 0.311997 -1.042376 -0.541699 H 0.214220 -0.874561 -1.619356 H 1.342578 -0.885639 -0.302686 H -0.001633 -2.050013 -0.319347 Methanol-30water-NPT-pos-1_01134 FINAL SINGLE POINT ENERGY -115.608968952390 Magnitude (Debye) : 1.75223 O -0.526578 -0.081507 0.109842 H -0.066652 0.336497 0.834070 C 0.308259 -1.032558 -0.545191 H 0.224401 -0.847619 -1.615652 H 1.324895 -0.869893 -0.292761 H -0.007134 -2.064574 -0.322569 Methanol-30water-NPT-pos-1_01135 FINAL SINGLE POINT ENERGY -115.607864285038 Magnitude (Debye) : 1.72239 O -0.523607 -0.079006 0.117063 H -0.081981 0.338155 0.831022 C 0.303794 -1.022933 -0.548932 H 0.233336 -0.822621 -1.614338 H 1.318027 -0.854426 -0.278502 H -0.011912 -2.076885 -0.325073 Methanol-30water-NPT-pos-1_01136 FINAL SINGLE POINT ENERGY -115.607269646548 Magnitude (Debye) : 1.69239 O -0.521453 -0.076695 0.123445 H -0.088613 0.343978 0.842539 C 0.298734 -1.013884 -0.552661 H 0.240570 -0.799901 -1.616171 H 1.321364 -0.840182 -0.260575 H -0.014562 -2.081552 -0.328530 Methanol-30water-NPT-pos-1_01137 FINAL SINGLE POINT ENERGY -115.607024094238 Magnitude (Debye) : 1.66741 O -0.520238 -0.074523 0.129022 H -0.086276 0.353293 0.867739 C 0.293534 -1.005544 -0.556123 H 0.245939 -0.779734 -1.620864 H 1.330569 -0.828521 -0.240933 H -0.014425 -2.075679 -0.334010 Methanol-30water-NPT-pos-1_01138 FINAL SINGLE POINT ENERGY -115.605862575049 Magnitude (Debye) : 1.65150 O -0.519816 -0.072215 0.134228 H -0.078493 0.361713 0.899236 C 0.288772 -0.997808 -0.559131 H 0.249517 -0.762340 -1.627173 H 1.340013 -0.820748 -0.222181 H -0.011640 -2.059118 -0.341944 Methanol-30water-NPT-pos-1_01139 FINAL SINGLE POINT ENERGY -115.604070513760 Magnitude (Debye) : 1.64708 O -0.519966 -0.069461 0.139584 H -0.069571 0.364329 0.928250 C 0.284967 -0.990390 -0.561600 H 0.251508 -0.747846 -1.633343 H 1.344993 -0.817702 -0.206791 H -0.007133 -2.034465 -0.352138 Methanol-30water-NPT-pos-1_01140 FINAL SINGLE POINT ENERGY -115.603023507898 Magnitude (Debye) : 1.65500 O -0.520518 -0.066063 0.145460 H -0.062598 0.358006 0.948425 C 0.282491 -0.982867 -0.563549 H 0.252161 -0.736207 -1.637703 H 1.342838 -0.819570 -0.196565 H -0.002546 -2.006815 -0.363850 Methanol-30water-NPT-pos-1_01141 FINAL SINGLE POINT ENERGY -115.603688132721 Magnitude (Debye) : 1.67442 O -0.521385 -0.061967 0.152008 H -0.058957 0.341920 0.956972 C 0.281534 -0.974769 -0.565072 H 0.251701 -0.727145 -1.639165 H 1.333219 -0.825885 -0.192357 H 0.000002 -1.982833 -0.375987 Methanol-30water-NPT-pos-1_01142 FINAL SINGLE POINT ENERGY -115.605921887415 Magnitude (Debye) : 1.70235 O -0.522570 -0.057250 0.159154 H -0.058305 0.317380 0.954802 C 0.282054 -0.965754 -0.566285 H 0.250291 -0.720129 -1.637525 H 1.318123 -0.835624 -0.193955 H -0.001480 -1.968543 -0.387562 Methanol-30water-NPT-pos-1_01143 FINAL SINGLE POINT ENERGY -115.608238759438 Magnitude (Debye) : 1.73412 O -0.524159 -0.052108 0.166602 H -0.058513 0.287478 0.946549 C 0.283730 -0.955818 -0.567274 H 0.248002 -0.714418 -1.633527 H 1.301636 -0.847400 -0.200066 H -0.008018 -1.966387 -0.398214 Methanol-30water-NPT-pos-1_01144 FINAL SINGLE POINT ENERGY -115.609055325745 Magnitude (Debye) : 1.76499 O -0.526313 -0.046815 0.173863 H -0.055849 0.256426 0.939956 C 0.285965 -0.945374 -0.568072 H 0.244825 -0.709149 -1.628677 H 1.289240 -0.859736 -0.208556 H -0.019154 -1.973819 -0.408357 Methanol-30water-NPT-pos-1_01145 FINAL SINGLE POINT ENERGY -115.608779630552 Magnitude (Debye) : 1.79190 O -0.529169 -0.041636 0.180435 H -0.046372 0.228037 0.943075 C 0.288054 -0.935072 -0.568667 H 0.240723 -0.703455 -1.624787 H 1.286143 -0.871395 -0.217121 H -0.033231 -1.984917 -0.418785 Methanol-30water-NPT-pos-1_01146 FINAL SINGLE POINT ENERGY -115.608532488855 Magnitude (Debye) : 1.81395 O -0.532667 -0.036703 0.186110 H -0.028899 0.203795 0.959191 C 0.289445 -0.925528 -0.569009 H 0.235718 -0.696592 -1.623337 H 1.294817 -0.881605 -0.224284 H -0.048152 -1.993295 -0.430140 Methanol-30water-NPT-pos-1_01147 FINAL SINGLE POINT ENERGY -115.607766107622 Magnitude (Debye) : 1.83132 O -0.536443 -0.031997 0.191134 H -0.006769 0.182644 0.984323 C 0.289940 -0.917155 -0.569032 H 0.229978 -0.688039 -1.624872 H 1.313379 -0.889995 -0.230053 H -0.062016 -1.994150 -0.442649 Methanol-30water-NPT-pos-1_01148 FINAL SINGLE POINT ENERGY -115.605952956358 Magnitude (Debye) : 1.84452 O -0.539972 -0.027455 0.195994 H 0.014116 0.162794 1.010626 C 0.289664 -0.910124 -0.568699 H 0.223838 -0.677556 -1.628741 H 1.336433 -0.896341 -0.235608 H -0.073476 -1.985062 -0.456117 Methanol-30water-NPT-pos-1_01149 FINAL SINGLE POINT ENERGY -115.604076244310 Magnitude (Debye) : 1.85485 O -0.542775 -0.023061 0.201131 H 0.028366 0.143199 1.031080 C 0.288898 -0.904386 -0.568061 H 0.217753 -0.665163 -1.633347 H 1.357570 -0.900413 -0.242404 H -0.081925 -1.966149 -0.470025 Methanol-30water-NPT-pos-1_01150 FINAL SINGLE POINT ENERGY -115.603411977207 Magnitude (Debye) : 1.86417 O -0.544530 -0.018849 0.206801 H 0.032648 0.123778 1.041642 C 0.287927 -0.899691 -0.567261 H 0.212196 -0.651052 -1.636744 H 1.371531 -0.901961 -0.251453 H -0.087620 -1.940036 -0.483654 Methanol-30water-NPT-pos-1_01151 FINAL SINGLE POINT ENERGY -115.604304662863 Magnitude (Debye) : 1.87354 O -0.545100 -0.014882 0.213058 H 0.026025 0.105121 1.041620 C 0.286977 -0.895618 -0.566502 H 0.207544 -0.635489 -1.637294 H 1.375272 -0.900787 -0.263026 H -0.091720 -1.911616 -0.496215 Methanol-30water-NPT-pos-1_01152 FINAL SINGLE POINT ENERGY -115.605963977025 Magnitude (Debye) : 1.88221 O -0.544539 -0.011235 0.219747 H 0.010028 0.088185 1.033733 C 0.286174 -0.891638 -0.565988 H 0.203989 -0.618724 -1.634151 H 1.368303 -0.896806 -0.276618 H -0.096088 -1.887225 -0.507013 Methanol-30water-NPT-pos-1_01153 FINAL SINGLE POINT ENERGY -115.607193834547 Magnitude (Debye) : 1.88776 O -0.543093 -0.007984 0.226487 H -0.011294 0.074071 1.024236 C 0.285485 -0.887265 -0.565882 H 0.201491 -0.600957 -1.627468 H 1.352748 -0.890091 -0.290999 H -0.102604 -1.872692 -0.515628 Methanol-30water-NPT-pos-1_01154 FINAL SINGLE POINT ENERGY -115.607580944117 Magnitude (Debye) : 1.88741 O -0.541150 -0.005202 0.232722 H -0.032032 0.063731 1.022075 C 0.284632 -0.882257 -0.566276 H 0.199768 -0.582346 -1.618359 H 1.333178 -0.880920 -0.304346 H -0.112093 -1.870682 -0.522030 Methanol-30water-NPT-pos-1_01155 FINAL SINGLE POINT ENERGY -115.607909177661 Magnitude (Debye) : 1.87908 O -0.539074 -0.002930 0.237949 H -0.046983 0.057543 1.035148 C 0.283092 -0.876727 -0.567182 H 0.198345 -0.563039 -1.608624 H 1.315798 -0.869766 -0.314538 H -0.123634 -1.879254 -0.526545 Methanol-30water-NPT-pos-1_01156 FINAL SINGLE POINT ENERGY -115.608413718616 Magnitude (Debye) : 1.86193 O -0.536977 -0.001160 0.242083 H -0.055231 0.054990 1.064466 C 0.280286 -0.871039 -0.568526 H 0.196659 -0.543237 -1.600275 H 1.306448 -0.857260 -0.319749 H -0.134947 -1.893092 -0.529700 Methanol-30water-NPT-pos-1_01157 FINAL SINGLE POINT ENERGY -115.608134000810 Magnitude (Debye) : 1.83596 O -0.534693 0.000155 0.245541 H -0.060454 0.054829 1.102759 C 0.275885 -0.865593 -0.570152 H 0.194224 -0.523277 -1.594936 H 1.307791 -0.844118 -0.319210 H -0.143465 -1.906124 -0.532050 Methanol-30water-NPT-pos-1_01158 FINAL SINGLE POINT ENERGY -115.606941920974 Magnitude (Debye) : 1.80194 O -0.531994 0.001078 0.248935 H -0.067469 0.055562 1.139580 C 0.270007 -0.860667 -0.571854 H 0.190769 -0.503745 -1.593304 H 1.317742 -0.831096 -0.313614 H -0.147212 -1.913537 -0.534085 Methanol-30water-NPT-pos-1_01159 FINAL SINGLE POINT ENERGY -115.605906717992 Magnitude (Debye) : 1.76232 O -0.528766 0.001676 0.252752 H -0.079447 0.055768 1.166431 C 0.263142 -0.856351 -0.573433 H 0.186285 -0.485519 -1.594919 H 1.330761 -0.818944 -0.304806 H -0.145239 -1.912663 -0.536177 Methanol-30water-NPT-pos-1_01160 FINAL SINGLE POINT ENERGY -115.606118268470 Magnitude (Debye) : 1.72170 O -0.525050 0.002009 0.257242 H -0.097243 0.054256 1.178775 C 0.255931 -0.852557 -0.574756 H 0.180957 -0.469666 -1.598397 H 1.340670 -0.808313 -0.295046 H -0.137730 -1.903222 -0.538566 Methanol-30water-NPT-pos-1_01161 FINAL SINGLE POINT ENERGY -115.607535833515 Magnitude (Debye) : 1.68595 O -0.521038 0.002137 0.262394 H -0.119641 0.050157 1.176467 C 0.248991 -0.849042 -0.575772 H 0.175049 -0.457210 -1.601972 H 1.342820 -0.799654 -0.286369 H -0.125963 -1.887330 -0.541347 Methanol-30water-NPT-pos-1_01162 FINAL SINGLE POINT ENERGY -115.608884712921 Magnitude (Debye) : 1.66068 O -0.517047 0.002114 0.267916 H -0.143613 0.043023 1.164054 C 0.242823 -0.845445 -0.576496 H 0.168805 -0.448881 -1.604098 H 1.335026 -0.793172 -0.280233 H -0.112124 -1.869268 -0.544468 Methanol-30water-NPT-pos-1_01163 FINAL SINGLE POINT ENERGY -115.608988156750 Magnitude (Debye) : 1.64937 O -0.513493 0.001986 0.273245 H -0.164659 0.032832 1.150694 C 0.237756 -0.841364 -0.576981 H 0.162385 -0.444936 -1.603883 H 1.317797 -0.788810 -0.277348 H -0.098890 -1.854642 -0.547754 Methanol-30water-NPT-pos-1_01164 FINAL SINGLE POINT ENERGY -115.608652034088 Magnitude (Debye) : 1.65150 O -0.510800 0.001798 0.277697 H -0.178008 0.019756 1.147621 C 0.233875 -0.836498 -0.577294 H 0.155835 -0.445099 -1.601331 H 1.294279 -0.786290 -0.277610 H -0.088680 -1.848499 -0.550977 Methanol-30water-NPT-pos-1_01165 FINAL SINGLE POINT ENERGY -115.609105497587 Magnitude (Debye) : 1.66217 O -0.509239 0.001610 0.280889 H -0.181170 0.003755 1.161293 C 0.230979 -0.830842 -0.577488 H 0.149072 -0.448598 -1.597372 H 1.269916 -0.785166 -0.280137 H -0.082837 -1.852894 -0.553941 Methanol-30water-NPT-pos-1_01166 FINAL SINGLE POINT ENERGY -115.609087235328 Magnitude (Debye) : 1.67430 O -0.508800 0.001480 0.283092 H -0.175702 -0.015397 1.187703 C 0.228626 -0.824754 -0.577590 H 0.141900 -0.454320 -1.593645 H 1.251404 -0.784934 -0.283520 H -0.081283 -1.865720 -0.556513 Methanol-30water-NPT-pos-1_01167 FINAL SINGLE POINT ENERGY -115.607551203226 Magnitude (Debye) : 1.68181 O -0.509283 0.001431 0.285005 H -0.165690 -0.037626 1.215887 C 0.226337 -0.818814 -0.577580 H 0.134095 -0.461075 -1.592001 H 1.244454 -0.785177 -0.286457 H -0.082906 -1.881902 -0.558584 Methanol-30water-NPT-pos-1_01168 FINAL SINGLE POINT ENERGY -115.605754907751 Magnitude (Debye) : 1.68230 O -0.510446 0.001439 0.287295 H -0.155122 -0.062341 1.235428 C 0.223863 -0.813601 -0.577399 H 0.125539 -0.467884 -1.593801 H 1.251034 -0.785643 -0.288559 H -0.086249 -1.895784 -0.560004 Methanol-30water-NPT-pos-1_01169 FINAL SINGLE POINT ENERGY -115.605165535917 Magnitude (Debye) : 1.67777 O -0.512092 0.001444 0.290363 H -0.146685 -0.088597 1.240265 C 0.221312 -0.809522 -0.576975 H 0.116320 -0.474172 -1.599280 H 1.268217 -0.786187 -0.290674 H -0.090028 -1.902930 -0.560561 Methanol-30water-NPT-pos-1_01170 FINAL SINGLE POINT ENERGY -115.606034747761 Magnitude (Debye) : 1.67369 O -0.514083 0.001380 0.294311 H -0.141649 -0.115378 1.229182 C 0.219040 -0.806774 -0.576302 H 0.106755 -0.479784 -1.607328 H 1.289832 -0.786655 -0.294359 H -0.093373 -1.900949 -0.559997 Methanol-30water-NPT-pos-1_01171 FINAL SINGLE POINT ENERGY -115.607571689540 Magnitude (Debye) : 1.67742 O -0.516359 0.001194 0.298964 H -0.139945 -0.141891 1.205463 C 0.217441 -0.805344 -0.575482 H 0.097315 -0.484830 -1.615857 H 1.309274 -0.786821 -0.301049 H -0.095919 -1.889724 -0.558040 Methanol-30water-NPT-pos-1_01172 FINAL SINGLE POINT ENERGY -115.608517437309 Magnitude (Debye) : 1.69569 O -0.518943 0.000871 0.303888 H -0.140099 -0.167891 1.176519 C 0.216798 -0.805033 -0.574709 H 0.088498 -0.489464 -1.622526 H 1.321500 -0.786409 -0.311529 H -0.097833 -1.871419 -0.554442 Methanol-30water-NPT-pos-1_01173 FINAL SINGLE POINT ENERGY -115.608431316761 Magnitude (Debye) : 1.73103 O -0.521932 0.000443 0.308473 H -0.139430 -0.193904 1.152534 C 0.217237 -0.805479 -0.574202 H 0.080709 -0.493710 -1.625495 H 1.323884 -0.785142 -0.325796 H -0.099792 -1.850266 -0.549005 Methanol-30water-NPT-pos-1_01174 FINAL SINGLE POINT ENERGY -115.608244838954 Magnitude (Debye) : 1.77934 O -0.525406 -0.000037 0.312181 H -0.135446 -0.220767 1.142435 C 0.218707 -0.806220 -0.574154 H 0.074147 -0.497387 -1.623966 H 1.316453 -0.782774 -0.343103 H -0.102850 -1.831860 -0.541614 Methanol-30water-NPT-pos-1_01175 FINAL SINGLE POINT ENERGY -115.608336838964 Magnitude (Debye) : 1.83056 O -0.529281 -0.000588 0.314887 H -0.128261 -0.248224 1.148431 C 0.220969 -0.806823 -0.574676 H 0.068712 -0.500135 -1.618415 H 1.301888 -0.779101 -0.362079 H -0.108012 -1.821523 -0.532278 Methanol-30water-NPT-pos-1_01176 FINAL SINGLE POINT ENERGY -115.607658961085 Magnitude (Debye) : 1.87245 O -0.533276 -0.001355 0.316937 H -0.121251 -0.274083 1.164998 C 0.223563 -0.807060 -0.575783 H 0.063973 -0.501505 -1.610496 H 1.285231 -0.773980 -0.380897 H -0.115549 -1.822046 -0.521216 Methanol-30water-NPT-pos-1_01177 FINAL SINGLE POINT ENERGY -115.605980840568 Magnitude (Debye) : 1.89544 O -0.537037 -0.002546 0.318853 H -0.118904 -0.295196 1.183598 C 0.225848 -0.807005 -0.577378 H 0.059221 -0.501075 -1.602629 H 1.272851 -0.767349 -0.397584 H -0.124496 -1.832305 -0.508958 Methanol-30water-NPT-pos-1_01178 FINAL SINGLE POINT ENERGY -115.604635591482 Magnitude (Debye) : 1.89585 O -0.540292 -0.004339 0.321038 H -0.124571 -0.308939 1.197281 C 0.227191 -0.806960 -0.579280 H 0.053649 -0.498602 -1.597272 H 1.270200 -0.759264 -0.410512 H -0.132831 -1.848019 -0.496353 Methanol-30water-NPT-pos-1_01179 FINAL SINGLE POINT ENERGY -115.604902048196 Magnitude (Debye) : 1.87601 O -0.542903 -0.006827 0.323673 H -0.139602 -0.314028 1.202486 C 0.227236 -0.807272 -0.581272 H 0.046623 -0.494177 -1.596026 H 1.279016 -0.749964 -0.418929 H -0.138211 -1.863893 -0.484434 Methanol-30water-NPT-pos-1_01180 FINAL SINGLE POINT ENERGY -115.606495785352 Magnitude (Debye) : 1.84223 O -0.544870 -0.010007 0.326698 H -0.163329 -0.310790 1.199338 C 0.226045 -0.808174 -0.583169 H 0.037918 -0.488331 -1.598971 H 1.296188 -0.739908 -0.423114 H -0.138677 -1.875461 -0.474220 Methanol-30water-NPT-pos-1_01181 FINAL SINGLE POINT ENERGY -115.608018527791 Magnitude (Debye) : 1.80308 O -0.546325 -0.013775 0.329820 H -0.193250 -0.301195 1.191660 C 0.223983 -0.809726 -0.584868 H 0.027778 -0.481982 -1.604615 H 1.315493 -0.729708 -0.424054 H -0.133061 -1.880034 -0.466541 Methanol-30water-NPT-pos-1_01182 FINAL SINGLE POINT ENERGY -115.608589854509 Magnitude (Debye) : 1.76745 O -0.547497 -0.017941 0.332537 H -0.225480 -0.288555 1.186590 C 0.221509 -0.811806 -0.586346 H 0.016793 -0.476222 -1.610513 H 1.330477 -0.719972 -0.422967 H -0.121129 -1.877032 -0.461925 Methanol-30water-NPT-pos-1_01183 FINAL SINGLE POINT ENERGY -115.608836907935 Magnitude (Debye) : 1.74185 O -0.548644 -0.022291 0.334292 H -0.255990 -0.276480 1.192232 C 0.219026 -0.814146 -0.587625 H 0.005662 -0.472026 -1.614190 H 1.336464 -0.711140 -0.420965 H -0.103603 -1.868093 -0.460516 Methanol-30water-NPT-pos-1_01184 FINAL SINGLE POINT ENERGY -115.609551877215 Magnitude (Debye) : 1.72780 O -0.549929 -0.026694 0.334799 H -0.282554 -0.267106 1.212465 C 0.216833 -0.816361 -0.588722 H -0.005025 -0.470017 -1.613936 H 1.331370 -0.703376 -0.418896 H -0.082061 -1.856967 -0.462053 Methanol-30water-NPT-pos-1_01185 FINAL SINGLE POINT ENERGY -115.609909723769 Magnitude (Debye) : 1.72147 O -0.551369 -0.031156 0.334290 H -0.305558 -0.260225 1.243062 C 0.215094 -0.818022 -0.589624 H -0.014942 -0.470336 -1.609255 H 1.315872 -0.696508 -0.417254 H -0.058645 -1.848834 -0.465930 Methanol-30water-NPT-pos-1_01186 FINAL SINGLE POINT ENERGY -115.609074305761 Magnitude (Debye) : 1.71555 O -0.552925 -0.035749 0.333353 H -0.326574 -0.254419 1.274348 C 0.213801 -0.818786 -0.590268 H -0.024111 -0.472636 -1.600992 H 1.293324 -0.690005 -0.416134 H -0.035493 -1.848665 -0.471399 Methanol-30water-NPT-pos-1_01187 FINAL SINGLE POINT ENERGY -115.607715064451 Magnitude (Debye) : 1.70264 O -0.554597 -0.040524 0.332580 H -0.346693 -0.248587 1.296927 C 0.212742 -0.818569 -0.590542 H -0.032887 -0.476191 -1.591143 H 1.269387 -0.683030 -0.415217 H -0.014090 -1.858917 -0.477871 Methanol-30water-NPT-pos-1_01188 FINAL SINGLE POINT ENERGY -115.606921576906 Magnitude (Debye) : 1.67836 O -0.556450 -0.045477 0.332350 H -0.366025 -0.242524 1.305100 C 0.211548 -0.817645 -0.590307 H -0.041843 -0.480116 -1.582334 H 1.250876 -0.674602 -0.413908 H 0.005040 -1.878075 -0.485079 Methanol-30water-NPT-pos-1_01189 FINAL SINGLE POINT ENERGY -115.607276682035 Magnitude (Debye) : 1.64326 O -0.558594 -0.050559 0.332762 H -0.383880 -0.236849 1.297821 C 0.209875 -0.816528 -0.589439 H -0.051510 -0.483655 -1.576954 H 1.243395 -0.663936 -0.411714 H 0.022095 -1.901365 -0.492964 Methanol-30water-NPT-pos-1_01190 FINAL SINGLE POINT ENERGY -115.608193954829 Magnitude (Debye) : 1.60290 O -0.561157 -0.055695 0.333622 H -0.399016 -0.232880 1.278825 C 0.207640 -0.815736 -0.587879 H -0.062061 -0.486447 -1.576222 H 1.248587 -0.650858 -0.408734 H 0.037530 -1.922931 -0.501420 Methanol-30water-NPT-pos-1_01191 FINAL SINGLE POINT ENERGY -115.608372642257 Magnitude (Debye) : 1.56643 O -0.564263 -0.060784 0.334453 H -0.409837 -0.232460 1.256380 C 0.205094 -0.815593 -0.585670 H -0.073115 -0.488637 -1.579652 H 1.263236 -0.635974 -0.405831 H 0.051718 -1.937797 -0.510126 Methanol-30water-NPT-pos-1_01192 FINAL SINGLE POINT ENERGY -115.607768186186 Magnitude (Debye) : 1.54385 O -0.568016 -0.065725 0.334620 H -0.414711 -0.237584 1.241213 C 0.202681 -0.816177 -0.582966 H -0.083791 -0.490755 -1.585282 H 1.281159 -0.620435 -0.404263 H 0.064818 -1.942943 -0.518526 Methanol-30water-NPT-pos-1_01193 FINAL SINGLE POINT ENERGY -115.607763715346 Magnitude (Debye) : 1.54242 O -0.572465 -0.070458 0.333694 H -0.412697 -0.249464 1.240902 C 0.200847 -0.817352 -0.580004 H -0.093003 -0.493438 -1.590505 H 1.296032 -0.605485 -0.405148 H 0.076741 -1.937737 -0.525895 Methanol-30water-NPT-pos-1_01194 FINAL SINGLE POINT ENERGY -115.608290551850 Magnitude (Debye) : 1.56321 O -0.577563 -0.075023 0.331811 H -0.404378 -0.267496 1.254035 C 0.199916 -0.818822 -0.577053 H -0.099797 -0.497151 -1.593006 H 1.303247 -0.592118 -0.409129 H 0.087189 -1.924037 -0.531430 Methanol-30water-NPT-pos-1_01195 FINAL SINGLE POINT ENERGY -115.608192339273 Magnitude (Debye) : 1.60017 O -0.583167 -0.079541 0.329597 H -0.391799 -0.289361 1.271538 C 0.200055 -0.820172 -0.574352 H -0.103614 -0.502019 -1.591459 H 1.300617 -0.580886 -0.416282 H 0.095718 -1.906021 -0.534340 Methanol-30water-NPT-pos-1_01196 FINAL SINGLE POINT ENERGY -115.607574153291 Magnitude (Debye) : 1.64334 O -0.589106 -0.084153 0.327754 H -0.377539 -0.312184 1.283314 C 0.201265 -0.820939 -0.572082 H -0.104417 -0.507801 -1.585866 H 1.288524 -0.571818 -0.426141 H 0.101839 -1.889495 -0.533942 Methanol-30water-NPT-pos-1_01197 FINAL SINGLE POINT ENERGY -115.607532456583 Magnitude (Debye) : 1.68321 O -0.595225 -0.088965 0.326773 H -0.363894 -0.333489 1.282750 C 0.203369 -0.820744 -0.570347 H -0.102729 -0.513970 -1.577583 H 1.269889 -0.564395 -0.437760 H 0.105196 -1.880227 -0.529759 Methanol-30water-NPT-pos-1_01198 FINAL SINGLE POINT ENERGY -115.608540414049 Magnitude (Debye) : 1.71289 O -0.601415 -0.094036 0.326859 H -0.352442 -0.351693 1.267925 C 0.206004 -0.819483 -0.569180 H -0.099549 -0.519883 -1.569008 H 1.249869 -0.557584 -0.449819 H 0.105790 -1.881488 -0.521625 Methanol-30water-NPT-pos-1_01199 FINAL SINGLE POINT ENERGY -115.609865219749 Magnitude (Debye) : 1.72914 O -0.607618 -0.099368 0.327922 H -0.343773 -0.366359 1.241582 C 0.208666 -0.817421 -0.568554 H -0.096137 -0.524989 -1.562939 H 1.234854 -0.550057 -0.460825 H 0.104161 -1.892315 -0.509782 Methanol-30water-NPT-pos-1_01200 FINAL SINGLE POINT ENERGY -115.610432225865 Magnitude (Debye) : 1.73339 O -0.613837 -0.104894 0.329580 H -0.337238 -0.378379 1.210800 C 0.210856 -0.815080 -0.568411 H -0.093655 -0.529044 -1.561660 H 1.230270 -0.540696 -0.469453 H 0.101352 -1.908089 -0.494902 Methanol-30water-NPT-pos-1_01201 FINAL SINGLE POINT ENERGY -115.610030898519 Magnitude (Debye) : 1.73145 O -0.620130 -0.110486 0.331246 H -0.330988 -0.389807 1.185576 C 0.212295 -0.812961 -0.568703 H -0.092779 -0.532235 -1.566052 H 1.237872 -0.529266 -0.474897 H 0.098681 -1.922846 -0.478000 Methanol-30water-NPT-pos-1_01202 FINAL SINGLE POINT ENERGY -115.609558465655 Magnitude (Debye) : 1.73083 O -0.626552 -0.116014 0.332370 H -0.322976 -0.402762 1.174829 C 0.213031 -0.811357 -0.569426 H -0.093492 -0.535158 -1.575197 H 1.254653 -0.516703 -0.477006 H 0.097437 -1.931482 -0.460257 Methanol-30water-NPT-pos-1_01203 FINAL SINGLE POINT ENERGY -115.609275179529 Magnitude (Debye) : 1.73724 O -0.633046 -0.121456 0.332792 H -0.312927 -0.417539 1.180808 C 0.213344 -0.810307 -0.570616 H -0.095194 -0.538610 -1.586738 H 1.274507 -0.504676 -0.476138 H 0.098653 -1.930934 -0.442847 Methanol-30water-NPT-pos-1_01204 FINAL SINGLE POINT ENERGY -115.608433424044 Magnitude (Debye) : 1.75234 O -0.639393 -0.126933 0.332832 H -0.303187 -0.431954 1.197760 C 0.213567 -0.809663 -0.572315 H -0.097034 -0.543325 -1.597775 H 1.291002 -0.494827 -0.472910 H 0.102973 -1.920590 -0.426781 Methanol-30water-NPT-pos-1_01205 FINAL SINGLE POINT ENERGY -115.607115454421 Magnitude (Debye) : 1.77368 O -0.645324 -0.132604 0.333004 H -0.297259 -0.442858 1.216607 C 0.213962 -0.809152 -0.574534 H -0.098258 -0.549751 -1.605818 H 1.299341 -0.488214 -0.468015 H 0.110610 -1.902351 -0.412777 Methanol-30water-NPT-pos-1_01206 FINAL SINGLE POINT ENERGY -115.606369506541 Magnitude (Debye) : 1.79641 O -0.650640 -0.138570 0.333716 H -0.297940 -0.447869 1.229842 C 0.214679 -0.808432 -0.577231 H -0.098451 -0.557937 -1.609450 H 1.297179 -0.485080 -0.462109 H 0.121363 -1.880445 -0.401151 Methanol-30water-NPT-pos-1_01207 FINAL SINGLE POINT ENERGY -115.606869354017 Magnitude (Debye) : 1.81509 O -0.655273 -0.144832 0.335158 H -0.306469 -0.446086 1.233567 C 0.215747 -0.807155 -0.580306 H -0.097653 -0.567527 -1.608630 H 1.284809 -0.484812 -0.455730 H 0.134713 -1.860716 -0.391803 Methanol-30water-NPT-pos-1_01208 FINAL SINGLE POINT ENERGY -115.608266978822 Magnitude (Debye) : 1.82471 O -0.659288 -0.151303 0.337267 H -0.322352 -0.438138 1.227863 C 0.217053 -0.805083 -0.583594 H -0.096371 -0.577835 -1.604676 H 1.265117 -0.485970 -0.449213 H 0.150000 -1.848960 -0.384389 Methanol-30water-NPT-pos-1_01209 FINAL SINGLE POINT ENERGY -115.609359776501 Magnitude (Debye) : 1.82142 O -0.662864 -0.157824 0.339733 H -0.343415 -0.426041 1.216799 C 0.218336 -0.802240 -0.586855 H -0.095473 -0.587989 -1.599929 H 1.243233 -0.486437 -0.442620 H 0.166635 -1.848525 -0.378742 Methanol-30water-NPT-pos-1_01210 FINAL SINGLE POINT ENERGY -115.609243050551 Magnitude (Debye) : 1.80384 O -0.666258 -0.164190 0.342014 H -0.366160 -0.412826 1.207890 C 0.219233 -0.798989 -0.589781 H -0.095954 -0.597131 -1.597057 H 1.225480 -0.483798 -0.435771 H 0.184205 -1.858648 -0.375245 Methanol-30water-NPT-pos-1_01211 FINAL SINGLE POINT ENERGY -115.608697324458 Magnitude (Debye) : 1.77414 O -0.669727 -0.170220 0.343505 H -0.386889 -0.401572 1.209514 C 0.219427 -0.795901 -0.592060 H -0.098571 -0.604605 -1.598063 H 1.217205 -0.476066 -0.428499 H 0.202401 -1.874984 -0.374765 Methanol-30water-NPT-pos-1_01212 FINAL SINGLE POINT ENERGY -115.608740523214 Magnitude (Debye) : 1.73791 O -0.673411 -0.175837 0.343865 H -0.403567 -0.393894 1.225638 C 0.218846 -0.793507 -0.593456 H -0.103503 -0.610075 -1.603382 H 1.220172 -0.462528 -0.421097 H 0.220911 -1.891753 -0.378211 Methanol-30water-NPT-pos-1_01213 FINAL SINGLE POINT ENERGY -115.608488511189 Magnitude (Debye) : 1.70250 O -0.677272 -0.181103 0.343253 H -0.416760 -0.389295 1.252211 C 0.217733 -0.792103 -0.593857 H -0.110221 -0.613498 -1.611587 H 1.231592 -0.444096 -0.414545 H 0.239360 -1.903785 -0.386101 Methanol-30water-NPT-pos-1_01214 FINAL SINGLE POINT ENERGY -115.607102015256 Magnitude (Debye) : 1.67424 O -0.681171 -0.186145 0.342157 H -0.428469 -0.386206 1.280013 C 0.216529 -0.791717 -0.593279 H -0.117693 -0.615010 -1.619964 H 1.245786 -0.422814 -0.410249 H 0.257336 -1.907691 -0.398352 Methanol-30water-NPT-pos-1_01215 FINAL SINGLE POINT ENERGY -115.605517031352 Magnitude (Debye) : 1.65624 O -0.684982 -0.191073 0.341069 H -0.440490 -0.383314 1.300190 C 0.215678 -0.792169 -0.591848 H -0.124764 -0.614782 -1.625555 H 1.256840 -0.400999 -0.409511 H 0.274444 -1.902389 -0.414268 Methanol-30water-NPT-pos-1_01216 FINAL SINGLE POINT ENERGY -115.605177298325 Magnitude (Debye) : 1.64800 O -0.688642 -0.195950 0.340290 H -0.453711 -0.380053 1.307354 C 0.215504 -0.793122 -0.589761 H -0.130511 -0.612930 -1.626116 H 1.260425 -0.380578 -0.413146 H 0.290395 -1.889276 -0.432626 Methanol-30water-NPT-pos-1_01217 FINAL SINGLE POINT ENERGY -115.606404684958 Magnitude (Debye) : 1.64650 O -0.692158 -0.200798 0.339891 H -0.468060 -0.376565 1.300340 C 0.216167 -0.794132 -0.587238 H -0.134477 -0.609467 -1.620690 H 1.254492 -0.362754 -0.421331 H 0.305094 -1.872120 -0.451833 Methanol-30water-NPT-pos-1_01218 FINAL SINGLE POINT ENERGY -115.608196846304 Magnitude (Debye) : 1.64795 O -0.695599 -0.205602 0.339701 H -0.482614 -0.373584 1.282269 C 0.217661 -0.794700 -0.584476 H -0.136766 -0.604317 -1.609811 H 1.239399 -0.347863 -0.433609 H 0.318687 -1.856374 -0.470170 Methanol-30water-NPT-pos-1_01219 FINAL SINGLE POINT ENERGY -115.609247249458 Magnitude (Debye) : 1.64883 O -0.699082 -0.210319 0.339319 H -0.495727 -0.372341 1.260342 C 0.219821 -0.794406 -0.581619 H -0.138028 -0.597369 -1.595409 H 1.217829 -0.335296 -0.448946 H 0.331480 -1.847525 -0.486119 Methanol-30water-NPT-pos-1_01220 FINAL SINGLE POINT ENERGY -115.609329777611 Magnitude (Debye) : 1.64652 O -0.702747 -0.214889 0.338203 H -0.505408 -0.374336 1.244247 C 0.222354 -0.793094 -0.578746 H -0.139323 -0.588587 -1.580396 H 1.194495 -0.323533 -0.465871 H 0.343723 -1.848651 -0.498659 Methanol-30water-NPT-pos-1_01221 FINAL SINGLE POINT ENERGY -115.609311419167 Magnitude (Debye) : 1.63982 O -0.706694 -0.219274 0.335940 H -0.510252 -0.380663 1.241672 C 0.224901 -0.790976 -0.575888 H -0.141828 -0.578143 -1.567900 H 1.175255 -0.310459 -0.482722 H 0.355375 -1.858711 -0.507361 Methanol-30water-NPT-pos-1_01222 FINAL SINGLE POINT ENERGY -115.609381561782 Magnitude (Debye) : 1.62984 O -0.710903 -0.223506 0.332579 H -0.510507 -0.391199 1.252916 C 0.227156 -0.788509 -0.573085 H -0.146419 -0.566544 -1.560246 H 1.165240 -0.294196 -0.498006 H 0.366108 -1.873084 -0.512231 Methanol-30water-NPT-pos-1_01223 FINAL SINGLE POINT ENERGY -115.608743334929 Magnitude (Debye) : 1.61966 O -0.715238 -0.227689 0.328626 H -0.508081 -0.404589 1.270804 C 0.228998 -0.786105 -0.570434 H -0.153253 -0.554689 -1.558117 H 1.166512 -0.274265 -0.510703 H 0.375517 -1.885838 -0.513501 Methanol-30water-NPT-pos-1_01224 FINAL SINGLE POINT ENERGY -115.607358666995 Magnitude (Debye) : 1.61241 O -0.719517 -0.231943 0.324715 H -0.505446 -0.419088 1.286041 C 0.230547 -0.783917 -0.568118 H -0.161620 -0.543793 -1.560416 H 1.177029 -0.252204 -0.520308 H 0.383355 -1.891934 -0.511492 Methanol-30water-NPT-pos-1_01225 FINAL SINGLE POINT ENERGY -115.606120885320 Magnitude (Debye) : 1.61011 O -0.723584 -0.236366 0.321325 H -0.504650 -0.433290 1.291732 C 0.232072 -0.781808 -0.566379 H -0.170164 -0.535177 -1.564881 H 1.191908 -0.230962 -0.526657 H 0.389649 -1.888494 -0.506564 Methanol-30water-NPT-pos-1_01226 FINAL SINGLE POINT ENERGY -115.605990709365 Magnitude (Debye) : 1.61343 O -0.727346 -0.241006 0.318690 H -0.506878 -0.446391 1.284874 C 0.233840 -0.779446 -0.565459 H -0.177314 -0.530003 -1.569049 H 1.205756 -0.213628 -0.529751 H 0.394736 -1.875277 -0.499089 Methanol-30water-NPT-pos-1_01227 FINAL SINGLE POINT ENERGY -115.607057012639 Magnitude (Debye) : 1.62200 O -0.730778 -0.245859 0.316786 H -0.512339 -0.458253 1.266444 C 0.236018 -0.776406 -0.565543 H -0.181718 -0.529050 -1.571075 H 1.214380 -0.202419 -0.529690 H 0.399254 -1.854704 -0.489401 Methanol-30water-NPT-pos-1_01228 FINAL SINGLE POINT ENERGY -115.608482910953 Magnitude (Debye) : 1.63501 O -0.733930 -0.250852 0.315341 H -0.520246 -0.469470 1.241254 C 0.238647 -0.772246 -0.566720 H -0.182530 -0.532593 -1.570228 H 1.215546 -0.198210 -0.526653 H 0.404095 -1.831435 -0.477732 Methanol-30water-NPT-pos-1_01229 FINAL SINGLE POINT ENERGY -115.609417418845 Magnitude (Debye) : 1.65157 O -0.736918 -0.255851 0.313871 H -0.528966 -0.481412 1.217323 C 0.241651 -0.766617 -0.568967 H -0.179553 -0.540384 -1.567088 H 1.209202 -0.200387 -0.520889 H 0.410250 -1.811170 -0.464188 Methanol-30water-NPT-pos-1_01230 FINAL SINGLE POINT ENERGY -115.610049393397 Magnitude (Debye) : 1.66964 O -0.739886 -0.260684 0.311829 H -0.536618 -0.495843 1.203405 C 0.244861 -0.759422 -0.572133 H -0.173252 -0.551728 -1.563470 H 1.197504 -0.206884 -0.512685 H 0.418499 -1.798536 -0.448861 Methanol-30water-NPT-pos-1_01231 FINAL SINGLE POINT ENERGY -115.610650326231 Magnitude (Debye) : 1.68531 O -0.742931 -0.265219 0.308905 H -0.542191 -0.513829 1.204163 C 0.248041 -0.750962 -0.575947 H -0.164609 -0.565655 -1.562016 H 1.184569 -0.214419 -0.502312 H 0.429062 -1.794872 -0.432099 Methanol-30water-NPT-pos-1_01232 FINAL SINGLE POINT ENERGY -115.610380816024 Magnitude (Debye) : 1.69444 O -0.746046 -0.269445 0.305231 H -0.546302 -0.534676 1.216762 C 0.250936 -0.741900 -0.580052 H -0.154779 -0.581143 -1.565397 H 1.175577 -0.219139 -0.490001 H 0.441498 -1.797654 -0.414726 Methanol-30water-NPT-pos-1_01233 FINAL SINGLE POINT ENERGY -115.608875616066 Magnitude (Debye) : 1.69558 O -0.749151 -0.273451 0.301243 H -0.550628 -0.556239 1.233140 C 0.253357 -0.733020 -0.584104 H -0.144592 -0.597323 -1.575238 H 1.174853 -0.217803 -0.476049 H 0.454967 -1.802060 -0.397969 Methanol-30water-NPT-pos-1_01234 FINAL SINGLE POINT ENERGY -115.607081953856 Magnitude (Debye) : 1.69104 O -0.752166 -0.277360 0.297377 H -0.556773 -0.576144 1.245008 C 0.255304 -0.724927 -0.587853 H -0.134163 -0.613549 -1.591239 H 1.183551 -0.209089 -0.461085 H 0.468626 -1.803201 -0.383151 Methanol-30water-NPT-pos-1_01235 FINAL SINGLE POINT ENERGY -115.605922826675 Magnitude (Debye) : 1.68524 O -0.755041 -0.281262 0.293887 H -0.565601 -0.592662 1.246873 C 0.257016 -0.717892 -0.591183 H -0.122895 -0.629290 -1.611079 H 1.198816 -0.194014 -0.446265 H 0.481894 -1.797653 -0.371349 Methanol-30water-NPT-pos-1_01236 FINAL SINGLE POINT ENERGY -115.605715121686 Magnitude (Debye) : 1.68233 O -0.757776 -0.285190 0.290806 H -0.577104 -0.604997 1.236780 C 0.258871 -0.711890 -0.594082 H -0.109877 -0.643990 -1.631214 H 1.215281 -0.175062 -0.433144 H 0.494558 -1.784105 -0.363184 Methanol-30water-NPT-pos-1_01237 FINAL SINGLE POINT ENERGY -115.606187788894 Magnitude (Debye) : 1.68473 O -0.760418 -0.289110 0.287959 H -0.590474 -0.613370 1.216259 C 0.261243 -0.706707 -0.596604 H -0.094390 -0.656996 -1.648059 H 1.227445 -0.154896 -0.423271 H 0.506795 -1.763489 -0.358706 Methanol-30water-NPT-pos-1_01238 FINAL SINGLE POINT ENERGY -115.606744552964 Magnitude (Debye) : 1.69308 O -0.763059 -0.292909 0.284983 H -0.604233 -0.619112 1.190197 C 0.264404 -0.702018 -0.598830 H -0.076248 -0.667597 -1.658973 H 1.231299 -0.135478 -0.417828 H 0.519183 -1.738818 -0.357359 Methanol-30water-NPT-pos-1_01239 FINAL SINGLE POINT ENERGY -115.606964658343 Magnitude (Debye) : 1.70648 O -0.765824 -0.296410 0.281365 H -0.616492 -0.624574 1.166138 C 0.268479 -0.697452 -0.600834 H -0.055919 -0.675127 -1.662859 H 1.224978 -0.117726 -0.417426 H 0.532658 -1.714655 -0.358045 Methanol-30water-NPT-pos-1_01240 FINAL SINGLE POINT ENERGY -115.607323529700 Magnitude (Debye) : 1.72243 O -0.768833 -0.299433 0.276606 H -0.625507 -0.632358 1.151764 C 0.273448 -0.692678 -0.602643 H -0.034489 -0.679095 -1.660386 H 1.208914 -0.101429 -0.422032 H 0.548314 -1.695912 -0.359378 Methanol-30water-NPT-pos-1_01241 FINAL SINGLE POINT ENERGY -115.608129192786 Magnitude (Debye) : 1.73691 O -0.772148 -0.301902 0.270482 H -0.630424 -0.643706 1.150522 C 0.279159 -0.687540 -0.604199 H -0.013528 -0.679300 -1.653878 H 1.185761 -0.085245 -0.430958 H 0.566972 -1.685971 -0.360158 Methanol-30water-NPT-pos-1_01242 FINAL SINGLE POINT ENERGY -115.608366862210 Magnitude (Debye) : 1.74597 O -0.775748 -0.303919 0.263206 H -0.631614 -0.657409 1.159129 C 0.285374 -0.682181 -0.605346 H 0.005149 -0.675922 -1.646809 H 1.160052 -0.066819 -0.442933 H 0.588712 -1.685020 -0.359847 Methanol-30water-NPT-pos-1_01243 FINAL SINGLE POINT ENERGY -115.607390726162 Magnitude (Debye) : 1.74794 O -0.779554 -0.305714 0.255265 H -0.630257 -0.670616 1.170038 C 0.291824 -0.677010 -0.605893 H 0.019848 -0.669515 -1.642780 H 1.137185 -0.043289 -0.456342 H 0.612745 -1.689904 -0.358678 Methanol-30water-NPT-pos-1_01244 FINAL SINGLE POINT ENERGY -115.606233194176 Magnitude (Debye) : 1.74444 O -0.783463 -0.307526 0.247150 H -0.627680 -0.680499 1.175817 C 0.298302 -0.672491 -0.605711 H 0.029434 -0.660919 -1.644127 H 1.121502 -0.012469 -0.469692 H 0.637760 -1.695635 -0.357329 Methanol-30water-NPT-pos-1_01245 FINAL SINGLE POINT ENERGY -115.606143470846 Magnitude (Debye) : 1.73917 O -0.787373 -0.309536 0.239194 H -0.624965 -0.685270 1.171659 C 0.304767 -0.668875 -0.604832 H 0.033667 -0.651100 -1.650836 H 1.114253 0.025596 -0.482066 H 0.662427 -1.697341 -0.356484 Methanol-30water-NPT-pos-1_01246 FINAL SINGLE POINT ENERGY -115.607116826293 Magnitude (Debye) : 1.73586 O -0.791193 -0.311834 0.231528 H -0.622768 -0.684436 1.156049 C 0.311351 -0.666053 -0.603469 H 0.033228 -0.641036 -1.660545 H 1.113165 0.068006 -0.493207 H 0.685766 -1.691641 -0.356533 Methanol-30water-NPT-pos-1_01247 FINAL SINGLE POINT ENERGY -115.608216526218 Magnitude (Debye) : 1.73700 O -0.794853 -0.314420 0.224077 H -0.621217 -0.678802 1.130836 C 0.318246 -0.663597 -0.601961 H 0.029427 -0.631644 -1.669636 H 1.114030 0.110043 -0.503220 H 0.707356 -1.677301 -0.357445 Methanol-30water-NPT-pos-1_01248 FINAL SINGLE POINT ENERGY -115.608536969757 Magnitude (Debye) : 1.74382 O -0.798316 -0.317201 0.216562 H -0.619826 -0.670456 1.101265 C 0.325558 -0.660903 -0.600689 H 0.023808 -0.623749 -1.674668 H 1.112778 0.146926 -0.512238 H 0.727444 -1.655383 -0.358732 Methanol-30water-NPT-pos-1_01249 FINAL SINGLE POINT ENERGY -115.608027847930 Magnitude (Debye) : 1.75670 O -0.801580 -0.320019 0.208548 H -0.617582 -0.662483 1.075294 C 0.333238 -0.657316 -0.599995 H 0.017817 -0.618052 -1.673440 H 1.106725 0.175136 -0.520281 H 0.746974 -1.629022 -0.359493 Methanol-30water-NPT-pos-1_01250 FINAL SINGLE POINT ENERGY -115.607759073833 Magnitude (Debye) : 1.77497 O -0.804654 -0.322723 0.199624 H -0.613444 -0.657807 1.060718 C 0.341076 -0.652254 -0.600111 H 0.012579 -0.615111 -1.665532 H 1.094981 0.193062 -0.527246 H 0.767412 -1.602642 -0.358564 Methanol-30water-NPT-pos-1_01251 FINAL SINGLE POINT ENERGY -115.608347648718 Magnitude (Debye) : 1.79598 O -0.807500 -0.325288 0.189694 H -0.607314 -0.657350 1.060392 C 0.348764 -0.645351 -0.601119 H 0.008756 -0.615343 -1.652435 H 1.078486 0.201280 -0.532936 H 0.790206 -1.580481 -0.354857 Methanol-30water-NPT-pos-1_01252 FINAL SINGLE POINT ENERGY -115.608659962022 Magnitude (Debye) : 1.81468 O -0.810007 -0.327858 0.179119 H -0.600567 -0.659325 1.070067 C 0.355979 -0.636624 -0.602917 H 0.006497 -0.619042 -1.637328 H 1.059907 0.202639 -0.537092 H 0.815957 -1.564749 -0.347825 Methanol-30water-NPT-pos-1_01253 FINAL SINGLE POINT ENERGY -115.607674131431 Magnitude (Debye) : 1.82528 O -0.812028 -0.330651 0.168504 H -0.595400 -0.660614 1.081593 C 0.362458 -0.626530 -0.605243 H 0.005541 -0.626407 -1.624418 H 1.043296 0.202028 -0.539439 H 0.843834 -1.554631 -0.337766 Methanol-30water-NPT-pos-1_01254 FINAL SINGLE POINT ENERGY -115.606214462244 Magnitude (Debye) : 1.82393 O -0.813445 -0.333853 0.158403 H -0.593744 -0.658559 1.087520 C 0.368026 -0.615827 -0.607770 H 0.005550 -0.637541 -1.617712 H 1.033126 0.205289 -0.539794 H 0.871774 -1.546954 -0.325726 Methanol-30water-NPT-pos-1_01255 FINAL SINGLE POINT ENERGY -115.606042034536 Magnitude (Debye) : 1.81067 O -0.814205 -0.337556 0.149159 H -0.596657 -0.651784 1.083511 C 0.372630 -0.605258 -0.610250 H 0.006613 -0.652347 -1.619491 H 1.032473 0.216982 -0.538253 H 0.897305 -1.537872 -0.313059 Methanol-30water-NPT-pos-1_01256 FINAL SINGLE POINT ENERGY -115.607523955957 Magnitude (Debye) : 1.78918 O -0.814320 -0.341752 0.140851 H -0.604136 -0.640312 1.069041 C 0.376386 -0.595237 -0.612604 H 0.009593 -0.670349 -1.629282 H 1.041183 0.237983 -0.535387 H 0.918363 -1.524305 -0.300978 Methanol-30water-NPT-pos-1_01257 FINAL SINGLE POINT ENERGY -115.609140571981 Magnitude (Debye) : 1.76518 O -0.813861 -0.346336 0.133278 H -0.615128 -0.625450 1.047561 C 0.379563 -0.585771 -0.614924 H 0.015964 -0.690564 -1.644118 H 1.055685 0.265091 -0.532240 H 0.933765 -1.504664 -0.290268 Methanol-30water-NPT-pos-1_01258 FINAL SINGLE POINT ENERGY -115.609436757297 Magnitude (Debye) : 1.74456 O -0.812955 -0.351128 0.125988 H -0.627719 -0.609511 1.026153 C 0.382472 -0.576599 -0.617398 H 0.027245 -0.711583 -1.659857 H 1.070731 0.293057 -0.530062 H 0.943414 -1.479070 -0.281149 Methanol-30water-NPT-pos-1_01259 FINAL SINGLE POINT ENERGY -115.608848083154 Magnitude (Debye) : 1.73173 O -0.811752 -0.355924 0.118405 H -0.639679 -0.595027 1.013467 C 0.385357 -0.567381 -0.620219 H 0.044423 -0.731821 -1.672654 H 1.081413 0.317015 -0.529979 H 0.948332 -1.449281 -0.273235 Methanol-30water-NPT-pos-1_01260 FINAL SINGLE POINT ENERGY -115.608735937676 Magnitude (Debye) : 1.72781 O -0.810380 -0.360588 0.110137 H -0.649440 -0.583397 1.015012 C 0.388343 -0.557814 -0.623532 H 0.067641 -0.749804 -1.679955 H 1.084343 0.333874 -0.532793 H 0.950531 -1.418365 -0.265585 Methanol-30water-NPT-pos-1_01261 FINAL SINGLE POINT ENERGY -115.609081946817 Magnitude (Debye) : 1.72968 O -0.808906 -0.365113 0.101254 H -0.656755 -0.574007 1.028874 C 0.391453 -0.547703 -0.627389 H 0.096150 -0.764435 -1.680960 H 1.078077 0.342801 -0.538906 H 0.952600 -1.389980 -0.256918 Methanol-30water-NPT-pos-1_01262 FINAL SINGLE POINT ENERGY -115.608884182438 Magnitude (Debye) : 1.73111 O -0.807367 -0.369576 0.092224 H -0.662269 -0.564969 1.046976 C 0.394653 -0.537048 -0.631718 H 0.128431 -0.775202 -1.676711 H 1.063220 0.345320 -0.548308 H 0.956943 -1.367176 -0.246053 Methanol-30water-NPT-pos-1_01263 FINAL SINGLE POINT ENERGY -115.607875036407 Magnitude (Debye) : 1.72604 O -0.805817 -0.374051 0.083586 H -0.666645 -0.554518 1.060254 C 0.397906 -0.526115 -0.636301 H 0.162428 -0.782303 -1.669874 H 1.042365 0.345248 -0.560577 H 0.964915 -1.351151 -0.232498 Methanol-30water-NPT-pos-1_01264 FINAL SINGLE POINT ENERGY -115.606640344665 Magnitude (Debye) : 1.71153 O -0.804343 -0.378573 0.075715 H -0.670139 -0.541734 1.062426 C 0.401196 -0.515446 -0.640794 H 0.195891 -0.786616 -1.664119 H 1.019673 0.348210 -0.574934 H 0.976413 -1.340722 -0.216802 Methanol-30water-NPT-pos-1_01265 FINAL SINGLE POINT ENERGY -115.606209220189 Magnitude (Debye) : 1.68905 O -0.803050 -0.383135 0.068732 H -0.672570 -0.526543 1.051285 C 0.404539 -0.505711 -0.644818 H 0.226782 -0.789392 -1.662956 H 0.999645 0.360158 -0.590442 H 0.990217 -1.332902 -0.200402 Methanol-30water-NPT-pos-1_01266 FINAL SINGLE POINT ENERGY -115.607053226569 Magnitude (Debye) : 1.66392 O -0.802039 -0.387698 0.062483 H -0.673395 -0.509511 1.028967 C 0.408046 -0.497422 -0.648086 H 0.253649 -0.791700 -1.668296 H 0.985055 0.384613 -0.606311 H 1.004732 -1.324100 -0.185083 Methanol-30water-NPT-pos-1_01267 FINAL SINGLE POINT ENERGY -115.608108339109 Magnitude (Debye) : 1.64367 O -0.801385 -0.392205 0.056540 H -0.671744 -0.491590 1.001891 C 0.411958 -0.490692 -0.650514 H 0.275766 -0.793938 -1.679498 H 0.975394 0.420284 -0.622093 H 1.018653 -1.311222 -0.172425 Methanol-30water-NPT-pos-1_01268 FINAL SINGLE POINT ENERGY -115.608238800324 Magnitude (Debye) : 1.63560 O -0.801141 -0.396601 0.050288 H -0.666569 -0.473749 0.979485 C 0.416585 -0.485223 -0.652240 H 0.293007 -0.795757 -1.693646 H 0.967466 0.461502 -0.637562 H 1.031337 -1.292346 -0.163425 Methanol-30water-NPT-pos-1_01269 FINAL SINGLE POINT ENERGY -115.608035942444 Magnitude (Debye) : 1.64434 O -0.801316 -0.400870 0.043192 H -0.657091 -0.456460 0.970024 C 0.422149 -0.480496 -0.653558 H 0.305601 -0.796422 -1.706827 H 0.957434 0.501071 -0.652518 H 1.042970 -1.267038 -0.158300 Methanol-30water-NPT-pos-1_01270 FINAL SINGLE POINT ENERGY -115.608141355294 Magnitude (Debye) : 1.66963 O -0.801847 -0.405053 0.035164 H -0.643545 -0.439424 0.974853 C 0.428682 -0.475949 -0.654820 H 0.313943 -0.795285 -1.715542 H 0.942458 0.532946 -0.666713 H 1.054610 -1.236384 -0.156423 Methanol-30water-NPT-pos-1_01271 FINAL SINGLE POINT ENERGY -115.608030549058 Magnitude (Debye) : 1.70607 O -0.802585 -0.409222 0.026643 H -0.627523 -0.422017 0.987248 C 0.436005 -0.471081 -0.656355 H 0.318503 -0.792126 -1.717641 H 0.921345 0.553594 -0.679895 H 1.068068 -1.202723 -0.156394 Methanol-30water-NPT-pos-1_01272 FINAL SINGLE POINT ENERGY -115.607627709601 Magnitude (Debye) : 1.74554 O -0.803334 -0.413439 0.018282 H -0.611413 -0.403921 0.997408 C 0.443774 -0.465520 -0.658404 H 0.319784 -0.787317 -1.712761 H 0.894598 0.562448 -0.691892 H 1.085510 -1.169019 -0.156362 Methanol-30water-NPT-pos-1_01273 FINAL SINGLE POINT ENERGY -115.607525190449 Magnitude (Debye) : 1.78065 O -0.803911 -0.417751 0.010623 H -0.597547 -0.385275 0.997566 C 0.451569 -0.459121 -0.661064 H 0.318299 -0.781862 -1.702371 H 0.864226 0.562004 -0.702689 H 1.108654 -1.137841 -0.154667 Methanol-30water-NPT-pos-1_01274 FINAL SINGLE POINT ENERGY -115.607888028995 Magnitude (Debye) : 1.80621 O -0.804171 -0.422195 0.003963 H -0.587626 -0.366429 0.984165 C 0.459008 -0.452042 -0.664229 H 0.314555 -0.777307 -1.689481 H 0.833367 0.557631 -0.712476 H 1.137808 -1.110333 -0.150615 Methanol-30water-NPT-pos-1_01275 FINAL SINGLE POINT ENERGY -115.608281295295 Magnitude (Debye) : 1.81947 O -0.804020 -0.426811 -0.001689 H -0.582389 -0.347625 0.958346 C 0.465828 -0.444723 -0.667612 H 0.309075 -0.775465 -1.677897 H 0.805581 0.556584 -0.721658 H 1.171392 -1.085842 -0.144858 Methanol-30water-NPT-pos-1_01276 FINAL SINGLE POINT ENERGY -115.608333410733 Magnitude (Debye) : 1.82071 O -0.803416 -0.431657 -0.006617 H -0.581454 -0.328657 0.925962 C 0.471921 -0.437679 -0.670862 H 0.302504 -0.777908 -1.670968 H 0.783698 0.565475 -0.730785 H 1.206364 -1.062486 -0.139055 Methanol-30water-NPT-pos-1_01277 FINAL SINGLE POINT ENERGY -115.608051821383 Magnitude (Debye) : 1.81350 O -0.802368 -0.436818 -0.011364 H -0.583369 -0.308609 0.896733 C 0.477317 -0.431190 -0.673741 H 0.295776 -0.785359 -1.670218 H 0.768700 0.586792 -0.740371 H 1.239256 -1.038155 -0.135113 Methanol-30water-NPT-pos-1_01278 FINAL SINGLE POINT ENERGY -115.607923958498 Magnitude (Debye) : 1.80354 O -0.800890 -0.442401 -0.016504 H -0.586398 -0.285995 0.880628 C 0.482115 -0.425130 -0.676246 H 0.290178 -0.797332 -1.674678 H 0.759519 0.617301 -0.750727 H 1.267138 -1.011309 -0.134503 Methanol-30water-NPT-pos-1_01279 FINAL SINGLE POINT ENERGY -115.608072199155 Magnitude (Debye) : 1.79632 O -0.798924 -0.448468 -0.022245 H -0.590024 -0.259796 0.881418 C 0.486394 -0.419098 -0.678590 H 0.287190 -0.812288 -1.681446 H 0.753942 0.650070 -0.761951 H 1.288220 -0.981368 -0.137873 Methanol-30water-NPT-pos-1_01280 FINAL SINGLE POINT ENERGY -115.607582185508 Magnitude (Debye) : 1.79451 O -0.796311 -0.454965 -0.028231 H -0.595600 -0.230690 0.893541 C 0.490139 -0.412646 -0.681099 H 0.288156 -0.828180 -1.687029 H 0.749682 0.677944 -0.774047 H 1.302114 -0.948792 -0.144912 Methanol-30water-NPT-pos-1_01281 FINAL SINGLE POINT ENERGY -115.606411669879 Magnitude (Debye) : 1.79669 O -0.792877 -0.461734 -0.033811 H -0.605148 -0.200904 0.906556 C 0.493244 -0.405421 -0.684102 H 0.293980 -0.843062 -1.688597 H 0.744989 0.695852 -0.787043 H 1.309881 -0.914949 -0.154362 Methanol-30water-NPT-pos-1_01282 FINAL SINGLE POINT ENERGY -115.605837546114 Magnitude (Debye) : 1.79875 O -0.788536 -0.468595 -0.038413 H -0.619934 -0.172999 0.911257 C 0.495540 -0.397223 -0.687864 H 0.304965 -0.855543 -1.684743 H 0.738821 0.701658 -0.801073 H 1.313807 -0.881835 -0.164205 Methanol-30water-NPT-pos-1_01283 FINAL SINGLE POINT ENERGY -115.606778286768 Magnitude (Debye) : 1.79616 O -0.783315 -0.475412 -0.041728 H -0.640004 -0.148858 0.902554 C 0.496856 -0.388024 -0.692528 H 0.320790 -0.865045 -1.675727 H 0.730854 0.696299 -0.816417 H 1.316797 -0.851579 -0.172083 Methanol-30water-NPT-pos-1_01284 FINAL SINGLE POINT ENERGY -115.608747284482 Magnitude (Debye) : 1.78506 O -0.777334 -0.482132 -0.043745 H -0.664345 -0.129099 0.880044 C 0.497088 -0.378009 -0.698055 H 0.340595 -0.871922 -1.663400 H 0.721439 0.683710 -0.833545 H 1.321344 -0.825779 -0.175974 Methanol-30water-NPT-pos-1_01285 FINAL SINGLE POINT ENERGY -115.610144030882 Magnitude (Debye) : 1.76310 O -0.770764 -0.488812 -0.044754 H -0.691264 -0.112598 0.847939 C 0.496268 -0.367589 -0.704191 H 0.363166 -0.877389 -1.650791 H 0.711482 0.670361 -0.853111 H 1.328468 -0.804898 -0.174901 Methanol-30water-NPT-pos-1_01286 FINAL SINGLE POINT ENERGY -115.610065014895 Magnitude (Debye) : 1.73072 O -0.763785 -0.495627 -0.045306 H -0.718925 -0.096235 0.814364 C 0.494577 -0.357324 -0.710509 H 0.387186 -0.883170 -1.641281 H 0.702123 0.663760 -0.875845 H 1.337318 -0.788066 -0.169249 Methanol-30water-NPT-pos-1_01287 FINAL SINGLE POINT ENERGY -115.609716449869 Magnitude (Debye) : 1.69185 O -0.756535 -0.502829 -0.046046 H -0.745990 -0.075645 0.788592 C 0.492312 -0.347713 -0.716560 H 0.411487 -0.890792 -1.637403 H 0.694132 0.669460 -0.902202 H 1.345738 -0.773422 -0.160481 Methanol-30water-NPT-pos-1_01288 FINAL SINGLE POINT ENERGY -115.610242303321 Magnitude (Debye) : 1.65309 O -0.749100 -0.510583 -0.047359 H -0.771883 -0.047806 0.775475 C 0.489837 -0.338949 -0.722065 H 0.435169 -0.900775 -1.639735 H 0.687303 0.687965 -0.931842 H 1.351335 -0.758740 -0.150519 Methanol-30water-NPT-pos-1_01289 FINAL SINGLE POINT ENERGY -115.610295099172 Magnitude (Debye) : 1.62158 O -0.741552 -0.518798 -0.049116 H -0.796196 -0.013796 0.771584 C 0.487515 -0.330883 -0.727021 H 0.457537 -0.912251 -1.646616 H 0.680448 0.714441 -0.963393 H 1.352386 -0.742001 -0.141145 Methanol-30water-NPT-pos-1_01290 FINAL SINGLE POINT ENERGY -115.608631727671 Magnitude (Debye) : 1.60212 O -0.734003 -0.527161 -0.050851 H -0.817986 0.021749 0.768221 C 0.485646 -0.323196 -0.731654 H 0.477973 -0.923315 -1.654941 H 0.672018 0.741566 -0.994824 H 1.348331 -0.721757 -0.133608 Methanol-30water-NPT-pos-1_01291 FINAL SINGLE POINT ENERGY -115.606470091543 Magnitude (Debye) : 1.59578 O -0.726606 -0.535322 -0.052108 H -0.835931 0.053547 0.757176 C 0.484408 -0.315590 -0.736295 H 0.495897 -0.931846 -1.661435 H 0.660746 0.762729 -1.024077 H 1.339919 -0.697295 -0.128429 Methanol-30water-NPT-pos-1_01292 FINAL SINGLE POINT ENERGY -115.605742752846 Magnitude (Debye) : 1.60114 O -0.719509 -0.543030 -0.052633 H -0.848919 0.077840 0.733765 C 0.483842 -0.307867 -0.741265 H 0.510829 -0.936246 -1.663685 H 0.645930 0.773721 -1.049551 H 1.329118 -0.668628 -0.125341 Methanol-30water-NPT-pos-1_01293 FINAL SINGLE POINT ENERGY -115.607043712063 Magnitude (Debye) : 1.61638 O -0.712824 -0.550191 -0.052401 H -0.856556 0.093337 0.697392 C 0.483863 -0.299933 -0.746800 H 0.522493 -0.935911 -1.660669 H 0.627458 0.773237 -1.070353 H 1.318786 -0.636352 -0.123401 Methanol-30water-NPT-pos-1_01294 FINAL SINGLE POINT ENERGY -115.609100341640 Magnitude (Debye) : 1.64016 O -0.706584 -0.556899 -0.051613 H -0.859475 0.101800 0.651438 C 0.484288 -0.291819 -0.752986 H 0.530915 -0.931414 -1.652905 H 0.605705 0.762904 -1.086444 H 1.312045 -0.601359 -0.121320 Methanol-30water-NPT-pos-1_01295 FINAL SINGLE POINT ENERGY -115.609963269448 Magnitude (Debye) : 1.67093 O -0.700727 -0.563453 -0.050670 H -0.859492 0.108390 0.602758 C 0.484904 -0.283696 -0.759708 H 0.536490 -0.924497 -1.642344 H 0.581390 0.747157 -1.098733 H 1.311387 -0.564479 -0.118056 Methanol-30water-NPT-pos-1_01296 FINAL SINGLE POINT ENERGY -115.609349898689 Magnitude (Debye) : 1.70554 O -0.695107 -0.570291 -0.050051 H -0.859282 0.120561 0.559660 C 0.485546 -0.275885 -0.766624 H 0.539974 -0.917790 -1.631963 H 0.555365 0.732652 -1.109020 H 1.317807 -0.526188 -0.113447 Methanol-30water-NPT-pos-1_01297 FINAL SINGLE POINT ENERGY -115.608949785217 Magnitude (Debye) : 1.73927 O -0.689570 -0.577729 -0.050051 H -0.861171 0.143825 0.527524 C 0.486150 -0.268767 -0.773240 H 0.542382 -0.914128 -1.624924 H 0.528338 0.726522 -1.119541 H 1.330461 -0.486580 -0.108523 Methanol-30water-NPT-pos-1_01298 FINAL SINGLE POINT ENERGY -115.609146317427 Magnitude (Debye) : 1.76745 O -0.684042 -0.585651 -0.050566 H -0.865718 0.176714 0.505247 C 0.486759 -0.262592 -0.779115 H 0.544794 -0.915498 -1.623366 H 0.500669 0.733247 -1.131959 H 1.347055 -0.445587 -0.105212 Methanol-30water-NPT-pos-1_01299 FINAL SINGLE POINT ENERGY -115.608659189647 Magnitude (Debye) : 1.78696 O -0.678534 -0.593535 -0.051216 H -0.871765 0.211321 0.487229 C 0.487460 -0.257314 -0.784075 H 0.548150 -0.922072 -1.627404 H 0.472480 0.751977 -1.146396 H 1.364672 -0.403278 -0.105679 Methanol-30water-NPT-pos-1_01300 FINAL SINGLE POINT ENERGY -115.607148951098 Magnitude (Debye) : 1.79721 O -0.673070 -0.600791 -0.051638 H -0.877699 0.238520 0.467963 C 0.488319 -0.252621 -0.788272 H 0.553104 -0.932053 -1.635066 H 0.444030 0.777002 -1.161472 H 1.380579 -0.360044 -0.111649 Methanol-30water-NPT-pos-1_01301 FINAL SINGLE POINT ENERGY -115.605758126091 Magnitude (Debye) : 1.80033 O -0.667639 -0.607004 -0.051624 H -0.882448 0.251828 0.444385 C 0.489333 -0.248121 -0.792076 H 0.559998 -0.942464 -1.643231 H 0.415908 0.800857 -1.175265 H 1.392782 -0.316633 -0.123973 Methanol-30water-NPT-pos-1_01302 FINAL SINGLE POINT ENERGY -115.605677589385 Magnitude (Debye) : 1.80033 O -0.662179 -0.612025 -0.051132 H -0.885858 0.248792 0.416138 C 0.490426 -0.243492 -0.795907 H 0.568907 -0.950274 -1.648865 H 0.388898 0.817225 -1.186242 H 1.400327 -0.274048 -0.142420 Methanol-30water-NPT-pos-1_01303 FINAL SINGLE POINT ENERGY -115.606814321401 Magnitude (Debye) : 1.80176 O -0.656573 -0.616000 -0.050274 H -0.888875 0.231521 0.385344 C 0.491462 -0.238529 -0.800128 H 0.579719 -0.953282 -1.649931 H 0.363721 0.822319 -1.193714 H 1.403425 -0.233386 -0.165686 Methanol-30water-NPT-pos-1_01304 FINAL SINGLE POINT ENERGY -115.607786360510 Magnitude (Debye) : 1.80834 O -0.650636 -0.619388 -0.049295 H -0.893741 0.206998 0.356360 C 0.492255 -0.233147 -0.804974 H 0.592223 -0.950597 -1.645841 H 0.340818 0.815253 -1.197964 H 1.403404 -0.195633 -0.191558 Methanol-30water-NPT-pos-1_01305 FINAL SINGLE POINT ENERGY -115.607912015932 Magnitude (Debye) : 1.82104 O -0.644125 -0.622891 -0.048522 H -0.903810 0.185884 0.334845 C 0.492608 -0.227378 -0.810512 H 0.606199 -0.942824 -1.637568 H 0.320179 0.798051 -1.200279 H 1.402387 -0.161520 -0.217284 Methanol-30water-NPT-pos-1_01306 FINAL SINGLE POINT ENERGY -115.608152449679 Magnitude (Debye) : 1.83625 O -0.636826 -0.627123 -0.048206 H -0.922090 0.177285 0.325103 C 0.492362 -0.221374 -0.816607 H 0.621481 -0.931993 -1.627473 H 0.301237 0.775488 -1.202905 H 1.402637 -0.131444 -0.240138 Methanol-30water-NPT-pos-1_01307 FINAL SINGLE POINT ENERGY -115.608365832096 Magnitude (Debye) : 1.84638 O -0.628721 -0.632164 -0.048320 H -0.948539 0.181483 0.326840 C 0.491465 -0.215379 -0.822930 H 0.637991 -0.921134 -1.618745 H 0.282882 0.754384 -1.208792 H 1.405653 -0.105513 -0.258077 Methanol-30water-NPT-pos-1_01308 FINAL SINGLE POINT ENERGY -115.607567108701 Magnitude (Debye) : 1.84337 O -0.620036 -0.637540 -0.048582 H -0.979184 0.189821 0.335416 C 0.490005 -0.209647 -0.829057 H 0.655668 -0.913350 -1.614394 H 0.263802 0.741626 -1.220832 H 1.411444 -0.083634 -0.270232 Methanol-30water-NPT-pos-1_01309 FINAL SINGLE POINT ENERGY -115.606604716131 Magnitude (Debye) : 1.82295 O -0.611101 -0.642666 -0.048666 H -1.008405 0.191926 0.345231 C 0.488167 -0.204289 -0.834670 H 0.674256 -0.910570 -1.615997 H 0.243258 0.740991 -1.240572 H 1.418438 -0.065589 -0.276987 Methanol-30water-NPT-pos-1_01310 FINAL SINGLE POINT ENERGY -115.606611995946 Magnitude (Debye) : 1.78650 O -0.602195 -0.647169 -0.048353 H -1.031449 0.180944 0.352142 C 0.486154 -0.199173 -0.839737 H 0.693064 -0.912678 -1.622924 H 0.221798 0.750966 -1.267216 H 1.424107 -0.051041 -0.279619 Methanol-30water-NPT-pos-1_01311 FINAL SINGLE POINT ENERGY -115.607522135725 Magnitude (Debye) : 1.73984 O -0.593479 -0.650957 -0.047574 H -1.045658 0.154770 0.354134 C 0.484121 -0.194000 -0.844515 H 0.710923 -0.917676 -1.632626 H 0.201162 0.765837 -1.297880 H 1.425904 -0.039509 -0.279749 Methanol-30water-NPT-pos-1_01312 FINAL SINGLE POINT ENERGY -115.608515378765 Magnitude (Debye) : 1.69137 O -0.584964 -0.654214 -0.046403 H -1.051031 0.115930 0.351477 C 0.482169 -0.188482 -0.849396 H 0.726437 -0.922715 -1.641768 H 0.183465 0.778857 -1.328866 H 1.422083 -0.030343 -0.278840 Methanol-30water-NPT-pos-1_01313 FINAL SINGLE POINT ENERGY -115.608606021951 Magnitude (Debye) : 1.65067 O -0.576485 -0.657391 -0.045066 H -1.050676 0.071437 0.346928 C 0.480341 -0.182449 -0.854749 H 0.738360 -0.925233 -1.647431 H 0.170387 0.784761 -1.356857 H 1.412195 -0.022698 -0.277880 Methanol-30water-NPT-pos-1_01314 FINAL SINGLE POINT ENERGY -115.607893647877 Magnitude (Debye) : 1.62623 O -0.567712 -0.661144 -0.043911 H -1.050607 0.031713 0.345473 C 0.478625 -0.175871 -0.860815 H 0.745915 -0.923706 -1.647874 H 0.162768 0.780829 -1.379607 H 1.397228 -0.015546 -0.277234 Methanol-30water-NPT-pos-1_01315 FINAL SINGLE POINT ENERGY -115.608158815583 Magnitude (Debye) : 1.62167 O -0.558317 -0.666072 -0.043277 H -1.057094 0.006271 0.352117 C 0.476957 -0.168841 -0.867662 H 0.748970 -0.918002 -1.642858 H 0.160442 0.767138 -1.396258 H 1.379409 -0.007729 -0.276677 Methanol-30water-NPT-pos-1_01316 FINAL SINGLE POINT ENERGY -115.609277892224 Magnitude (Debye) : 1.63342 O -0.548290 -0.672299 -0.043238 H -1.071410 -0.003013 0.367804 C 0.475255 -0.161560 -0.875153 H 0.748107 -0.909444 -1.633631 H 0.162176 0.746553 -1.407521 H 1.361679 0.001909 -0.275611 Methanol-30water-NPT-pos-1_01317 FINAL SINGLE POINT ENERGY -115.608601237174 Magnitude (Debye) : 1.65235 O -0.538056 -0.679409 -0.043530 H -1.088070 -0.002875 0.388225 C 0.473482 -0.154327 -0.882923 H 0.744576 -0.900600 -1.622651 H 0.165703 0.724492 -1.415709 H 1.346871 0.014354 -0.273485 Methanol-30water-NPT-pos-1_01318 FINAL SINGLE POINT ENERGY -115.606055891563 Magnitude (Debye) : 1.66825 O -0.528181 -0.686832 -0.043773 H -1.099256 -0.002386 0.407341 C 0.471694 -0.147502 -0.890429 H 0.740081 -0.894663 -1.612959 H 0.168055 0.707896 -1.424295 H 1.336836 0.030226 -0.270297 Methanol-30water-NPT-pos-1_01319 FINAL SINGLE POINT ENERGY -115.604465595904 Magnitude (Debye) : 1.67451 O -0.519093 -0.694143 -0.043680 H -1.099152 -0.008011 0.420677 C 0.470035 -0.141399 -0.897107 H 0.736355 -0.894325 -1.607169 H 0.166453 0.702768 -1.436548 H 1.331906 0.049643 -0.266919 Methanol-30water-NPT-pos-1_01320 FINAL SINGLE POINT ENERGY -115.605567210143 Magnitude (Debye) : 1.66971 O -0.510984 -0.701134 -0.043130 H -1.085391 -0.022403 0.426409 C 0.468662 -0.136131 -0.902636 H 0.734621 -0.900461 -1.606395 H 0.159523 0.710941 -1.453538 H 1.330994 0.072226 -0.264992 Methanol-30water-NPT-pos-1_01321 FINAL SINGLE POINT ENERGY -115.607868706854 Magnitude (Debye) : 1.65706 O -0.503796 -0.707808 -0.042186 H -1.059233 -0.044420 0.425549 C 0.467672 -0.131567 -0.907084 H 0.735281 -0.911482 -1.609793 H 0.147854 0.728827 -1.473202 H 1.332206 0.097221 -0.266439 Methanol-30water-NPT-pos-1_01322 FINAL SINGLE POINT ENERGY -115.608675462495 Magnitude (Debye) : 1.64387 O -0.497221 -0.714390 -0.041101 H -1.025517 -0.069081 0.422089 C 0.467089 -0.127459 -0.910814 H 0.738034 -0.923904 -1.615120 H 0.133323 0.749566 -1.491566 H 1.333578 0.123672 -0.272867 Methanol-30water-NPT-pos-1_01323 FINAL SINGLE POINT ENERGY -115.607570958197 Magnitude (Debye) : 1.63967 O -0.490762 -0.721299 -0.040290 H -0.991832 -0.088179 0.422639 C 0.466884 -0.123609 -0.914270 H 0.742278 -0.933717 -1.619831 H 0.117976 0.766265 -1.504749 H 1.333673 0.150615 -0.285127 Methanol-30water-NPT-pos-1_01324 FINAL SINGLE POINT ENERGY -115.607212590773 Magnitude (Debye) : 1.65192 O -0.483950 -0.728942 -0.040167 H -0.965126 -0.093811 0.433862 C 0.466984 -0.119922 -0.917816 H 0.747468 -0.937667 -1.622029 H 0.103279 0.774003 -1.510232 H 1.331919 0.177233 -0.303099 Methanol-30water-NPT-pos-1_01325 FINAL SINGLE POINT ENERGY -115.608644924902 Magnitude (Debye) : 1.68188 O -0.476663 -0.737321 -0.040837 H -0.946566 -0.084663 0.457594 C 0.467270 -0.116396 -0.921660 H 0.753329 -0.934026 -1.620953 H 0.089802 0.770551 -1.507292 H 1.328686 0.202970 -0.325695 Methanol-30water-NPT-pos-1_01326 FINAL SINGLE POINT ENERGY -115.609455369400 Magnitude (Debye) : 1.72364 O -0.469178 -0.745937 -0.041992 H -0.930954 -0.067646 0.489172 C 0.467595 -0.113112 -0.925829 H 0.759955 -0.922898 -1.617137 H 0.077075 0.756506 -1.497045 H 1.325135 0.227556 -0.351051 Methanol-30water-NPT-pos-1_01327 FINAL SINGLE POINT ENERGY -115.608339420693 Magnitude (Debye) : 1.76679 O -0.461855 -0.754138 -0.043159 H -0.911679 -0.052291 0.521399 C 0.467823 -0.110217 -0.930150 H 0.767839 -0.906174 -1.612336 H 0.063526 0.735208 -1.482339 H 1.322800 0.250958 -0.376902 Methanol-30water-NPT-pos-1_01328 FINAL SINGLE POINT ENERGY -115.606543651460 Magnitude (Debye) : 1.80097 O -0.454919 -0.761433 -0.043944 H -0.884430 -0.045776 0.548468 C 0.467887 -0.107914 -0.934284 H 0.777801 -0.887119 -1.609200 H 0.046599 0.712205 -1.467343 H 1.322972 0.273222 -0.401089 Methanol-30water-NPT-pos-1_01329 FINAL SINGLE POINT ENERGY -115.606079881922 Magnitude (Debye) : 1.81913 O -0.448416 -0.767583 -0.044121 H -0.847851 -0.051607 0.567290 C 0.467818 -0.106393 -0.937821 H 0.790717 -0.869427 -1.610544 H 0.023412 0.693670 -1.456495 H 1.326077 0.294285 -0.422058 Methanol-30water-NPT-pos-1_01330 FINAL SINGLE POINT ENERGY -115.607878570746 Magnitude (Debye) : 1.81917 O -0.442237 -0.772592 -0.043656 H -0.803090 -0.069727 0.577703 C 0.467693 -0.105709 -0.940484 H 0.807018 -0.855824 -1.618264 H -0.007782 0.683623 -1.452704 H 1.331341 0.313861 -0.439128 Methanol-30water-NPT-pos-1_01331 FINAL SINGLE POINT ENERGY -115.610195715954 Magnitude (Debye) : 1.80456 O -0.436152 -0.776694 -0.042720 H -0.753274 -0.096568 0.582731 C 0.467540 -0.105694 -0.942321 H 0.826174 -0.846895 -1.632359 H -0.046034 0.681625 -1.455914 H 1.336967 0.331465 -0.452414 Methanol-30water-NPT-pos-1_01332 FINAL SINGLE POINT ENERGY -115.610496587104 Magnitude (Debye) : 1.78376 O -0.429847 -0.780340 -0.041710 H -0.702847 -0.125224 0.588709 C 0.467284 -0.106027 -0.943704 H 0.846572 -0.841027 -1.650791 H -0.087595 0.683356 -1.463474 H 1.340743 0.346578 -0.462485 Methanol-30water-NPT-pos-1_01333 FINAL SINGLE POINT ENERGY -115.609040947325 Magnitude (Debye) : 1.76718 O -0.423023 -0.784074 -0.041140 H -0.656145 -0.147412 0.603726 C 0.466793 -0.106393 -0.945153 H 0.865959 -0.835483 -1.670320 H -0.127457 0.683375 -1.471894 H 1.340736 0.358858 -0.469977 Methanol-30water-NPT-pos-1_01334 FINAL SINGLE POINT ENERGY -115.608005499555 Magnitude (Debye) : 1.76240 O -0.415541 -0.788225 -0.041335 H -0.615205 -0.158428 0.632708 C 0.465917 -0.106574 -0.947144 H 0.882124 -0.827745 -1.687674 H -0.161081 0.677478 -1.478341 H 1.335804 0.368301 -0.475331 Methanol-30water-NPT-pos-1_01335 FINAL SINGLE POINT ENERGY -115.607392716367 Magnitude (Debye) : 1.77062 O -0.407468 -0.792662 -0.042118 H -0.578971 -0.161045 0.672744 C 0.464511 -0.106463 -0.949997 H 0.893460 -0.816382 -1.700434 H -0.185387 0.663666 -1.481277 H 1.325829 0.375339 -0.478665 Methanol-30water-NPT-pos-1_01336 FINAL SINGLE POINT ENERGY -115.606280768780 Magnitude (Debye) : 1.78656 O -0.398964 -0.796973 -0.042940 H -0.545265 -0.162673 0.715020 C 0.462450 -0.106043 -0.953839 H 0.899294 -0.801381 -1.707494 H -0.199180 0.642274 -1.480574 H 1.311689 0.380839 -0.479790 Methanol-30water-NPT-pos-1_01337 FINAL SINGLE POINT ENERGY -115.605069650854 Magnitude (Debye) : 1.80205 O -0.390166 -0.800802 -0.043222 H -0.512673 -0.170066 0.750431 C 0.459666 -0.105375 -0.958597 H 0.900005 -0.784139 -1.709189 H -0.203335 0.615824 -1.477482 H 1.294991 0.385988 -0.478336 Methanol-30water-NPT-pos-1_01338 FINAL SINGLE POINT ENERGY -115.604546560575 Magnitude (Debye) : 1.80990 O -0.381161 -0.803987 -0.042569 H -0.480855 -0.187002 0.772865 C 0.456195 -0.104581 -0.963995 H 0.897002 -0.767231 -1.707181 H -0.200850 0.588753 -1.474526 H 1.277588 0.392036 -0.473987 Methanol-30water-NPT-pos-1_01339 FINAL SINGLE POINT ENERGY -115.605096405508 Magnitude (Debye) : 1.80563 O -0.372003 -0.806566 -0.040833 H -0.450160 -0.214136 0.780141 C 0.452209 -0.103815 -0.969576 H 0.892475 -0.753911 -1.704036 H -0.196453 0.566708 -1.475140 H 1.260990 0.399939 -0.466803 Methanol-30water-NPT-pos-1_01340 FINAL SINGLE POINT ENERGY -115.606622543336 Magnitude (Debye) : 1.78807 O -0.362727 -0.808747 -0.038144 H -0.421290 -0.249127 0.774402 C 0.447969 -0.103192 -0.974817 H 0.888832 -0.747220 -1.702384 H -0.195170 0.554923 -1.482612 H 1.245898 0.410083 -0.457479 Methanol-30water-NPT-pos-1_01341 FINAL SINGLE POINT ENERGY -115.608090066411 Magnitude (Debye) : 1.76025 O -0.353351 -0.810889 -0.034962 H -0.395039 -0.286616 0.762631 C 0.443682 -0.102695 -0.979340 H 0.887854 -0.748823 -1.703776 H -0.199924 0.555796 -1.498374 H 1.232151 0.422222 -0.447379 Methanol-30water-NPT-pos-1_01342 FINAL SINGLE POINT ENERGY -115.608426069349 Magnitude (Debye) : 1.72934 O -0.343897 -0.813464 -0.032039 H -0.372043 -0.318946 0.756027 C 0.439396 -0.102136 -0.983101 H 0.890017 -0.758171 -1.707847 H -0.209926 0.567408 -1.520836 H 1.219046 0.435663 -0.438309 Methanol-30water-NPT-pos-1_01343 FINAL SINGLE POINT ENERGY -115.608461900265 Magnitude (Debye) : 1.70435 O -0.334415 -0.816855 -0.030113 H -0.352483 -0.339420 0.765168 C 0.435031 -0.101250 -0.986363 H 0.894459 -0.772622 -1.712471 H -0.221583 0.584574 -1.546079 H 1.205824 0.449563 -0.432122 Methanol-30water-NPT-pos-1_01344 FINAL SINGLE POINT ENERGY -115.608428235514 Magnitude (Debye) : 1.69235 O -0.324986 -0.821066 -0.029353 H -0.336015 -0.347240 0.791461 C 0.430498 -0.099819 -0.989504 H 0.899610 -0.788457 -1.714797 H -0.230825 0.601338 -1.569680 H 1.192066 0.463207 -0.430327 Methanol-30water-NPT-pos-1_01345 FINAL SINGLE POINT ENERGY -115.607039189629 Magnitude (Debye) : 1.69429 O -0.315708 -0.825712 -0.029242 H -0.322145 -0.347766 0.825472 C 0.425754 -0.097736 -0.992844 H 0.903954 -0.802077 -1.712407 H -0.234788 0.612870 -1.588144 H 1.177905 0.476206 -0.433812 Methanol-30water-NPT-pos-1_01346 FINAL SINGLE POINT ENERGY -115.605036292911 Magnitude (Debye) : 1.70473 O -0.306665 -0.830330 -0.029061 H -0.310573 -0.347650 0.854785 C 0.420809 -0.095005 -0.996569 H 0.906550 -0.810839 -1.704051 H -0.232426 0.616273 -1.599519 H 1.164049 0.488603 -0.442711 Methanol-30water-NPT-pos-1_01347 FINAL SINGLE POINT ENERGY -115.604385947972 Magnitude (Debye) : 1.71662 O -0.297927 -0.834596 -0.028283 H -0.301171 -0.351428 0.870468 C 0.415720 -0.091727 -1.000702 H 0.907269 -0.813483 -1.689917 H -0.224575 0.610780 -1.603562 H 1.151654 0.500848 -0.456419 Methanol-30water-NPT-pos-1_01348 FINAL SINGLE POINT ENERGY -115.605654956966 Magnitude (Debye) : 1.72520 O -0.289553 -0.838355 -0.026689 H -0.293854 -0.360906 0.868790 C 0.410598 -0.088081 -1.005089 H 0.906844 -0.810272 -1.671602 H -0.213875 0.597746 -1.601784 H 1.142036 0.513637 -0.473771 Methanol-30water-NPT-pos-1_01349 FINAL SINGLE POINT ENERGY -115.607481531102 Magnitude (Debye) : 1.72841 O -0.281587 -0.841608 -0.024371 H -0.288506 -0.375327 0.851239 C 0.405626 -0.084298 -1.009386 H 0.906789 -0.802899 -1.651862 H -0.204570 0.580481 -1.597353 H 1.136256 0.527641 -0.493350 Methanol-30water-NPT-pos-1_01350 FINAL SINGLE POINT ENERGY -115.607979906015 Magnitude (Debye) : 1.72627 O -0.274048 -0.844502 -0.021748 H -0.285008 -0.391351 0.824642 C 0.401050 -0.080623 -1.013095 H 0.909105 -0.794049 -1.634084 H -0.201848 0.563549 -1.594555 H 1.134692 0.543221 -0.513839 Methanol-30water-NPT-pos-1_01351 FINAL SINGLE POINT ENERGY -115.607171477415 Magnitude (Debye) : 1.72047 O -0.266929 -0.847327 -0.019542 H -0.283358 -0.403237 0.800647 C 0.397119 -0.077235 -1.015727 H 0.915663 -0.786467 -1.621428 H -0.210232 0.551063 -1.597330 H 1.136778 0.560248 -0.534296 Methanol-30water-NPT-pos-1_01352 FINAL SINGLE POINT ENERGY -115.607436492650 Magnitude (Debye) : 1.71391 O -0.260185 -0.850388 -0.018530 H -0.283756 -0.404858 0.791560 C 0.393969 -0.074149 -1.017048 H 0.927325 -0.781731 -1.615804 H -0.231322 0.544367 -1.607163 H 1.141039 0.578140 -0.554229 Methanol-30water-NPT-pos-1_01353 FINAL SINGLE POINT ENERGY -115.609121412807 Magnitude (Debye) : 1.71037 O -0.253758 -0.853735 -0.018986 H -0.286402 -0.394243 0.801554 C 0.391554 -0.071214 -1.017216 H 0.943305 -0.779442 -1.617218 H -0.262665 0.541155 -1.622082 H 1.145427 0.596051 -0.573467 Methanol-30water-NPT-pos-1_01354 FINAL SINGLE POINT ENERGY -115.609094349220 Magnitude (Debye) : 1.71265 O -0.247597 -0.857021 -0.020443 H -0.291106 -0.375792 0.822858 C 0.389704 -0.068234 -1.016689 H 0.961315 -0.777500 -1.623969 H -0.299003 0.537080 -1.637900 H 1.147829 0.613158 -0.591928 Methanol-30water-NPT-pos-1_01355 FINAL SINGLE POINT ENERGY -115.606607037891 Magnitude (Debye) : 1.71958 O -0.241673 -0.859747 -0.022133 H -0.297265 -0.356628 0.842935 C 0.388224 -0.065094 -1.016011 H 0.978403 -0.773197 -1.633511 H -0.334585 0.528096 -1.650333 H 1.146543 0.628932 -0.609405 Methanol-30water-NPT-pos-1_01356 FINAL SINGLE POINT ENERGY -115.604243282511 Magnitude (Debye) : 1.72674 O -0.235965 -0.861524 -0.023449 H -0.304160 -0.342519 0.852009 C 0.386934 -0.061788 -1.015661 H 0.991892 -0.764329 -1.643371 H -0.364804 0.511784 -1.656364 H 1.140598 0.643332 -0.625440 Methanol-30water-NPT-pos-1_01357 FINAL SINGLE POINT ENERGY -115.604343664214 Magnitude (Debye) : 1.72982 O -0.230453 -0.862165 -0.024086 H -0.311210 -0.336509 0.845407 C 0.385682 -0.058396 -1.015980 H 1.000007 -0.749834 -1.651743 H -0.386883 0.487628 -1.654700 H 1.129846 0.656872 -0.639321 Methanol-30water-NPT-pos-1_01358 FINAL SINGLE POINT ENERGY -115.606822079945 Magnitude (Debye) : 1.72718 O -0.225110 -0.861689 -0.024034 H -0.318119 -0.338829 0.823519 C 0.384343 -0.055042 -1.017130 H 1.002180 -0.729998 -1.657755 H -0.400106 0.456857 -1.645807 H 1.114850 0.670535 -0.650172 Methanol-30water-NPT-pos-1_01359 FINAL SINGLE POINT ENERGY -115.609277392228 Magnitude (Debye) : 1.72054 O -0.219886 -0.860323 -0.023577 H -0.325073 -0.346776 0.791714 C 0.382845 -0.051863 -1.019067 H 0.999170 -0.706420 -1.661561 H -0.405947 0.422208 -1.631862 H 1.096586 0.685519 -0.657126 Methanol-30water-NPT-pos-1_01360 FINAL SINGLE POINT ENERGY -115.609280544723 Magnitude (Debye) : 1.71340 O -0.214690 -0.858497 -0.023281 H -0.333021 -0.354600 0.760128 C 0.381200 -0.048967 -1.021531 H 0.993020 -0.681780 -1.664267 H -0.408068 0.387593 -1.616599 H 1.076053 0.702856 -0.659554 Methanol-30water-NPT-pos-1_01361 FINAL SINGLE POINT ENERGY -115.607808346566 Magnitude (Debye) : 1.70795 O -0.209392 -0.856754 -0.023838 H -0.343637 -0.354943 0.740918 C 0.379510 -0.046394 -1.024092 H 0.986711 -0.659314 -1.667611 H -0.411703 0.357427 -1.604697 H 1.053903 0.723005 -0.657293 Methanol-30water-NPT-pos-1_01362 FINAL SINGLE POINT ENERGY -115.607738527580 Magnitude (Debye) : 1.70374 O -0.203893 -0.855444 -0.025593 H -0.358192 -0.343547 0.740680 C 0.377891 -0.044073 -1.026305 H 0.983346 -0.641925 -1.673246 H -0.421760 0.335396 -1.600320 H 1.030267 0.745600 -0.650806 Methanol-30water-NPT-pos-1_01363 FINAL SINGLE POINT ENERGY -115.608345470955 Magnitude (Debye) : 1.69976 O -0.198223 -0.854457 -0.028188 H -0.375952 -0.323358 0.754505 C 0.376326 -0.041807 -1.027928 H 0.984998 -0.631105 -1.681763 H -0.440054 0.323088 -1.605195 H 1.004868 0.769498 -0.641150 Methanol-30water-NPT-pos-1_01364 FINAL SINGLE POINT ENERGY -115.607498131232 Magnitude (Debye) : 1.69551 O -0.192532 -0.853388 -0.030864 H -0.394380 -0.301839 0.770715 C 0.374598 -0.039337 -1.029066 H 0.991887 -0.626288 -1.692034 H -0.463951 0.319592 -1.617801 H 0.977333 0.793097 -0.629789 Methanol-30water-NPT-pos-1_01365 FINAL SINGLE POINT ENERGY -115.605571998153 Magnitude (Debye) : 1.69037 O -0.186990 -0.851863 -0.032964 H -0.410721 -0.285785 0.778983 C 0.372401 -0.036440 -1.030096 H 1.002495 -0.625157 -1.701469 H -0.487921 0.322399 -1.634521 H 0.947535 0.814793 -0.618288 Methanol-30water-NPT-pos-1_01366 FINAL SINGLE POINT ENERGY -115.604436430862 Magnitude (Debye) : 1.68366 O -0.181734 -0.849690 -0.034138 H -0.423057 -0.279072 0.773704 C 0.369476 -0.032979 -1.031465 H 1.014456 -0.624647 -1.707014 H -0.506276 0.328643 -1.651483 H 0.915808 0.833380 -0.608026 Methanol-30water-NPT-pos-1_01367 FINAL SINGLE POINT ENERGY -115.605223854799 Magnitude (Debye) : 1.67557 O -0.176840 -0.846870 -0.034349 H -0.430690 -0.282425 0.754226 C 0.365678 -0.028899 -1.033536 H 1.025551 -0.621975 -1.706186 H -0.514990 0.335843 -1.665738 H 0.882998 0.848305 -0.599971 Methanol-30water-NPT-pos-1_01368 FINAL SINGLE POINT ENERGY -115.607124270195 Magnitude (Debye) : 1.66870 O -0.172308 -0.843599 -0.033860 H -0.434425 -0.293368 0.724704 C 0.360968 -0.024201 -1.036498 H 1.034388 -0.615299 -1.697712 H -0.512356 0.342192 -1.675699 H 0.850378 0.859778 -0.594568 Methanol-30water-NPT-pos-1_01369 FINAL SINGLE POINT ENERGY -115.608214359078 Magnitude (Debye) : 1.66815 O -0.168045 -0.840271 -0.033226 H -0.436864 -0.306115 0.694021 C 0.355405 -0.018919 -1.040336 H 1.040755 -0.604017 -1.681770 H -0.499085 0.346651 -1.681280 H 0.819490 0.868707 -0.591722 Methanol-30water-NPT-pos-1_01370 FINAL SINGLE POINT ENERGY -115.608247249402 Magnitude (Debye) : 1.67801 O -0.163874 -0.837403 -0.033169 H -0.442025 -0.312753 0.673835 C 0.349137 -0.013104 -1.044830 H 1.045754 -0.588795 -1.659938 H -0.478257 0.349032 -1.683966 H 0.791922 0.876478 -0.590909 Methanol-30water-NPT-pos-1_01371 FINAL SINGLE POINT ENERGY -115.608667105738 Magnitude (Debye) : 1.69671 O -0.159683 -0.835351 -0.034178 H -0.452995 -0.307813 0.672080 C 0.342408 -0.006808 -1.049557 H 1.051644 -0.571351 -1.634870 H -0.455032 0.350024 -1.686783 H 0.769032 0.884589 -0.591385 Methanol-30water-NPT-pos-1_01372 FINAL SINGLE POINT ENERGY -115.608701047669 Magnitude (Debye) : 1.71732 O -0.155600 -0.833992 -0.036090 H -0.468873 -0.293303 0.686168 C 0.335540 -0.000074 -1.053960 H 1.061239 -0.553879 -1.609625 H -0.435710 0.350946 -1.693777 H 0.751656 0.894208 -0.592464 Methanol-30water-NPT-pos-1_01373 FINAL SINGLE POINT ENERGY -115.607449516881 Magnitude (Debye) : 1.73231 O -0.151950 -0.832830 -0.038263 H -0.485341 -0.276833 0.705730 C 0.328871 0.007076 -1.057517 H 1.076755 -0.538137 -1.586740 H -0.425679 0.352981 -1.708580 H 0.739885 0.905845 -0.593776 Methanol-30water-NPT-pos-1_01374 FINAL SINGLE POINT ENERGY -115.606293671046 Magnitude (Debye) : 1.73755 O -0.149050 -0.831366 -0.040081 H -0.497899 -0.265848 0.720518 C 0.322655 0.014647 -1.059976 H 1.098533 -0.524569 -1.567438 H -0.426874 0.356103 -1.732328 H 0.732994 0.919260 -0.595395 Methanol-30water-NPT-pos-1_01375 FINAL SINGLE POINT ENERGY -115.606293823615 Magnitude (Debye) : 1.73308 O -0.147088 -0.829284 -0.041200 H -0.503768 -0.264726 0.724392 C 0.317021 0.022675 -1.061466 H 1.124511 -0.512114 -1.551513 H -0.436839 0.358682 -1.762589 H 0.729580 0.933649 -0.597758 Methanol-30water-NPT-pos-1_01376 FINAL SINGLE POINT ENERGY -115.607130791655 Magnitude (Debye) : 1.72139 O -0.146104 -0.826472 -0.041578 H -0.502290 -0.274435 0.715870 C 0.312022 0.031188 -1.062375 H 1.150937 -0.498848 -1.537918 H -0.450373 0.358273 -1.794466 H 0.727860 0.947999 -0.601424 Methanol-30water-NPT-pos-1_01377 FINAL SINGLE POINT ENERGY -115.607762665992 Magnitude (Debye) : 1.70639 O -0.145987 -0.823017 -0.041465 H -0.494981 -0.292625 0.698079 C 0.307703 0.040166 -1.063124 H 1.173764 -0.482933 -1.525531 H -0.462074 0.352772 -1.822718 H 0.726004 0.961470 -0.606802 Methanol-30water-NPT-pos-1_01378 FINAL SINGLE POINT ENERGY -115.607225536441 Magnitude (Debye) : 1.69345 O -0.146475 -0.819212 -0.041400 H -0.485584 -0.313689 0.678806 C 0.304120 0.049533 -1.064026 H 1.189887 -0.463302 -1.513680 H -0.467982 0.341070 -1.843323 H 0.722419 0.973692 -0.613963 Methanol-30water-NPT-pos-1_01379 FINAL SINGLE POINT ENERGY -115.606419364508 Magnitude (Debye) : 1.68816 O -0.147203 -0.815483 -0.042117 H -0.479376 -0.329898 0.669056 C 0.301310 0.059161 -1.065221 H 1.197863 -0.439920 -1.502336 H -0.466194 0.323176 -1.854180 H 0.715922 0.984924 -0.622580 Methanol-30water-NPT-pos-1_01380 FINAL SINGLE POINT ENERGY -115.607433302479 Magnitude (Debye) : 1.69255 O -0.147880 -0.812147 -0.044174 H -0.480338 -0.335515 0.677195 C 0.299272 0.068902 -1.066665 H 1.198180 -0.413781 -1.492092 H -0.457002 0.300109 -1.855365 H 0.705813 0.996033 -0.631983 Methanol-30water-NPT-pos-1_01381 FINAL SINGLE POINT ENERGY -115.608873224837 Magnitude (Debye) : 1.70310 O -0.148500 -0.809108 -0.047473 H -0.487665 -0.331578 0.701451 C 0.297976 0.078608 -1.068120 H 1.193196 -0.386707 -1.484009 H -0.442881 0.273694 -1.849218 H 0.691824 1.008301 -0.641299 Methanol-30water-NPT-pos-1_01382 FINAL SINGLE POINT ENERGY -115.607940000536 Magnitude (Debye) : 1.71325 O -0.149293 -0.805958 -0.051342 H -0.496574 -0.324461 0.731228 C 0.297386 0.088157 -1.069184 H 1.186694 -0.360969 -1.479352 H -0.428237 0.246244 -1.840159 H 0.673995 1.023070 -0.649655 Methanol-30water-NPT-pos-1_01383 FINAL SINGLE POINT ENERGY -115.605623388037 Magnitude (Debye) : 1.71717 O -0.150494 -0.802309 -0.055042 H -0.502112 -0.320519 0.755150 C 0.297492 0.097472 -1.069381 H 1.182882 -0.338672 -1.479161 H -0.418416 0.220044 -1.833747 H 0.652486 1.041294 -0.656414 Methanol-30water-NPT-pos-1_01384 FINAL SINGLE POINT ENERGY -115.604910109894 Magnitude (Debye) : 1.71194 O -0.152211 -0.797958 -0.058078 H -0.501292 -0.323355 0.765893 C 0.298277 0.106521 -1.068381 H 1.184843 -0.320978 -1.483686 H -0.417573 0.196760 -1.834498 H 0.627445 1.063152 -0.661357 Methanol-30water-NPT-pos-1_01385 FINAL SINGLE POINT ENERGY -115.606632835279 Magnitude (Debye) : 1.69789 O -0.154411 -0.792893 -0.060275 H -0.493404 -0.333564 0.761215 C 0.299644 0.115297 -1.066209 H 1.193170 -0.307558 -1.491940 H -0.426296 0.177162 -1.843405 H 0.598968 1.087860 -0.664737 Methanol-30water-NPT-pos-1_01386 FINAL SINGLE POINT ENERGY -115.608522792489 Magnitude (Debye) : 1.67819 O -0.156931 -0.787266 -0.061795 H -0.479913 -0.348963 0.744113 C 0.301382 0.123780 -1.063274 H 1.205827 -0.296686 -1.501759 H -0.441173 0.161423 -1.857453 H 0.567185 1.113798 -0.667162 Methanol-30water-NPT-pos-1_01387 FINAL SINGLE POINT ENERGY -115.608002442998 Magnitude (Debye) : 1.65841 O -0.159484 -0.781383 -0.063150 H -0.464366 -0.364726 0.723053 C 0.303227 0.131932 -1.060165 H 1.219331 -0.285947 -1.510404 H -0.456768 0.149581 -1.871652 H 0.532399 1.138892 -0.669379 Methanol-30water-NPT-pos-1_01388 FINAL SINGLE POINT ENERGY -115.605855525563 Magnitude (Debye) : 1.64506 O -0.161715 -0.775652 -0.065104 H -0.451611 -0.374304 0.710509 C 0.304926 0.139715 -1.057418 H 1.230320 -0.273059 -1.515319 H -0.467996 0.141716 -1.881462 H 0.495199 1.161109 -0.672045 Methanol-30water-NPT-pos-1_01389 FINAL SINGLE POINT ENERGY -115.605472952988 Magnitude (Debye) : 1.64278 O -0.163368 -0.770382 -0.068250 H -0.445110 -0.372853 0.716317 C 0.306251 0.147128 -1.055379 H 1.236668 -0.256429 -1.514685 H -0.471470 0.137885 -1.884126 H 0.456488 1.178907 -0.675557 Methanol-30water-NPT-pos-1_01390 FINAL SINGLE POINT ENERGY -115.606670274989 Magnitude (Debye) : 1.65187 O -0.164474 -0.765532 -0.072451 H -0.443890 -0.361388 0.738921 C 0.306998 0.154221 -1.054172 H 1.238021 -0.235387 -1.507700 H -0.465953 0.137998 -1.879065 H 0.417419 1.191545 -0.679952 Methanol-30water-NPT-pos-1_01391 FINAL SINGLE POINT ENERGY -115.606692095066 Magnitude (Debye) : 1.66802 O -0.165291 -0.760788 -0.076936 H -0.443585 -0.345694 0.766843 C 0.306987 0.161093 -1.053694 H 1.235938 -0.210214 -1.494641 H -0.452412 0.141706 -1.867913 H 0.379281 1.199223 -0.684872 Methanol-30water-NPT-pos-1_01392 FINAL SINGLE POINT ENERGY -115.605296251310 Magnitude (Debye) : 1.68535 O -0.166081 -0.755846 -0.080878 H -0.439988 -0.331727 0.787899 C 0.306092 0.167880 -1.053649 H 1.233691 -0.181984 -1.476732 H -0.433902 0.148339 -1.854418 H 0.343341 1.203073 -0.689574 Methanol-30water-NPT-pos-1_01393 FINAL SINGLE POINT ENERGY -115.604181569681 Magnitude (Debye) : 1.69949 O -0.167002 -0.750561 -0.083741 H -0.430789 -0.323155 0.794568 C 0.304276 0.174718 -1.053596 H 1.235489 -0.152190 -1.455746 H -0.415038 0.156919 -1.843982 H 0.310670 1.204954 -0.693035 Methanol-30water-NPT-pos-1_01394 FINAL SINGLE POINT ENERGY -115.604849119969 Magnitude (Debye) : 1.70804 O -0.168098 -0.744944 -0.085354 H -0.415667 -0.321032 0.784970 C 0.301614 0.181703 -1.053084 H 1.244954 -0.122126 -1.433301 H -0.400623 0.166263 -1.842306 H 0.281999 1.207019 -0.694151 Methanol-30water-NPT-pos-1_01395 FINAL SINGLE POINT ENERGY -115.606980106631 Magnitude (Debye) : 1.71055 O -0.169309 -0.739143 -0.085925 H -0.396036 -0.323869 0.762843 C 0.298254 0.188865 -1.051851 H 1.263258 -0.092316 -1.410159 H -0.393394 0.175178 -1.852985 H 0.257625 1.211112 -0.692033 Methanol-30water-NPT-pos-1_01396 FINAL SINGLE POINT ENERGY -115.608282523300 Magnitude (Debye) : 1.70930 O -0.170486 -0.733434 -0.086048 H -0.374777 -0.327610 0.737581 C 0.294350 0.196182 -1.049980 H 1.288232 -0.062406 -1.386067 H -0.392332 0.182650 -1.875424 H 0.237421 1.218166 -0.686317 Methanol-30water-NPT-pos-1_01397 FINAL SINGLE POINT ENERGY -115.607931785825 Magnitude (Debye) : 1.70907 O -0.171439 -0.728176 -0.086585 H -0.355417 -0.326436 0.722356 C 0.290026 0.203644 -1.047828 H 1.315230 -0.031609 -1.360247 H -0.393263 0.187967 -1.905069 H 0.220931 1.227909 -0.677322 Methanol-30water-NPT-pos-1_01398 FINAL SINGLE POINT ENERGY -115.607829123638 Magnitude (Debye) : 1.71483 O -0.172059 -0.723618 -0.088201 H -0.340160 -0.316116 0.726921 C 0.285400 0.211301 -1.045803 H 1.339034 0.000712 -1.332081 H -0.391167 0.190756 -1.935697 H 0.207476 1.239030 -0.665997 Methanol-30water-NPT-pos-1_01399 FINAL SINGLE POINT ENERGY -115.607855367993 Magnitude (Debye) : 1.72799 O -0.172415 -0.719648 -0.090812 H -0.328298 -0.298129 0.749107 C 0.280605 0.219265 -1.044175 H 1.355509 0.034726 -1.301507 H -0.382134 0.190958 -1.961695 H 0.196226 1.249734 -0.653668 Methanol-30water-NPT-pos-1_01400 FINAL SINGLE POINT ENERGY -115.606687986581 Magnitude (Debye) : 1.74461 O -0.172686 -0.715882 -0.093720 H -0.317443 -0.278558 0.777109 C 0.275778 0.227677 -1.043017 H 1.362498 0.070072 -1.269097 H -0.364200 0.188747 -1.979301 H 0.186227 1.258405 -0.641728 Methanol-30water-NPT-pos-1_01401 FINAL SINGLE POINT ENERGY -115.605295001892 Magnitude (Debye) : 1.75899 O -0.173025 -0.711947 -0.096186 H -0.305687 -0.263488 0.798780 C 0.271046 0.236664 -1.042215 H 1.360137 0.105963 -1.235927 H -0.337451 0.184435 -1.987083 H 0.176398 1.264126 -0.631357 Methanol-30water-NPT-pos-1_01402 FINAL SINGLE POINT ENERGY -115.605067677896 Magnitude (Debye) : 1.76812 O -0.173513 -0.707641 -0.097746 H -0.292324 -0.256567 0.806636 C 0.266516 0.246312 -1.041495 H 1.350806 0.141343 -1.203347 H -0.303849 0.178356 -1.986131 H 0.165536 1.266964 -0.623333 Methanol-30water-NPT-pos-1_01403 FINAL SINGLE POINT ENERGY -115.605983346320 Magnitude (Debye) : 1.77206 O -0.174168 -0.702942 -0.098266 H -0.277619 -0.258726 0.798613 C 0.262277 0.256641 -1.040444 H 1.338691 0.175112 -1.172705 H -0.266899 0.170737 -1.980056 H 0.152352 1.267979 -0.617963 Methanol-30water-NPT-pos-1_01404 FINAL SINGLE POINT ENERGY -115.606854819963 Magnitude (Debye) : 1.77180 O -0.174967 -0.697988 -0.097946 H -0.262484 -0.268338 0.778001 C 0.258415 0.267611 -1.038551 H 1.328784 0.206373 -1.145038 H -0.230974 0.161575 -1.974441 H 0.135558 1.268984 -0.615136 Methanol-30water-NPT-pos-1_01405 FINAL SINGLE POINT ENERGY -115.606716338924 Magnitude (Debye) : 1.76804 O -0.175848 -0.693060 -0.097339 H -0.248215 -0.281259 0.753538 C 0.255022 0.279117 -1.035344 H 1.325248 0.234656 -1.120853 H -0.200041 0.150673 -1.975046 H 0.114019 1.272061 -0.614502 Methanol-30water-NPT-pos-1_01406 FINAL SINGLE POINT ENERGY -115.606277097007 Magnitude (Debye) : 1.76147 O -0.176740 -0.688532 -0.097264 H -0.236143 -0.291566 0.738023 C 0.252191 0.291008 -1.030606 H 1.329750 0.260016 -1.100083 H -0.176115 0.137971 -1.984841 H 0.086957 1.278909 -0.615762 Methanol-30water-NPT-pos-1_01407 FINAL SINGLE POINT ENERGY -115.607236427068 Magnitude (Debye) : 1.75376 O -0.177587 -0.684682 -0.098414 H -0.227042 -0.294527 0.742052 C 0.249995 0.303103 -1.024510 H 1.340793 0.282978 -1.082240 H -0.158616 0.124025 -2.001966 H 0.054147 1.290182 -0.618925 Methanol-30water-NPT-pos-1_01408 FINAL SINGLE POINT ENERGY -115.608446979807 Magnitude (Debye) : 1.74736 O -0.178385 -0.681447 -0.100794 H -0.220730 -0.290510 0.765207 C 0.248487 0.315241 -1.017497 H 1.354567 0.304365 -1.066627 H -0.145294 0.110103 -2.020757 H 0.016058 1.305108 -0.624408 Methanol-30water-NPT-pos-1_01409 FINAL SINGLE POINT ENERGY -115.607593599438 Magnitude (Debye) : 1.74287 O -0.179150 -0.678465 -0.103734 H -0.216536 -0.284431 0.796402 C 0.247688 0.327315 -1.010047 H 1.366597 0.325120 -1.052496 H -0.133699 0.097801 -2.034713 H -0.026129 1.321623 -0.632872 Methanol-30water-NPT-pos-1_01410 FINAL SINGLE POINT ENERGY -115.605608356884 Magnitude (Debye) : 1.73790 O -0.179884 -0.675351 -0.106439 H -0.213947 -0.281556 0.822788 C 0.247561 0.339291 -1.002529 H 1.373205 0.346162 -1.039130 H -0.122080 0.088539 -2.038901 H -0.070671 1.336996 -0.644895 Methanol-30water-NPT-pos-1_01411 FINAL SINGLE POINT ENERGY -115.605012119604 Magnitude (Debye) : 1.72968 O -0.180571 -0.671864 -0.108352 H -0.212745 -0.285066 0.835661 C 0.247988 0.351181 -0.995160 H 1.372372 0.368303 -1.025878 H -0.109599 0.083222 -2.031006 H -0.115550 1.348614 -0.660647 Methanol-30water-NPT-pos-1_01412 FINAL SINGLE POINT ENERGY -115.606803939188 Magnitude (Debye) : 1.71765 O -0.181182 -0.667930 -0.109242 H -0.212886 -0.295801 0.831758 C 0.248769 0.363016 -0.987999 H 1.364105 0.392215 -1.012166 H -0.096257 0.082049 -2.011593 H -0.158801 1.354646 -0.679698 Methanol-30water-NPT-pos-1_01413 FINAL SINGLE POINT ENERGY -115.609501698771 Magnitude (Debye) : 1.70388 O -0.181688 -0.663620 -0.109201 H -0.214424 -0.312509 0.813278 C 0.249634 0.374814 -0.980946 H 1.350444 0.418444 -0.997492 H -0.082760 0.084398 -1.984098 H -0.198825 1.354440 -0.700977 Methanol-30water-NPT-pos-1_01414 FINAL SINGLE POINT ENERGY -115.610426771318 Magnitude (Debye) : 1.69173 O -0.182055 -0.659139 -0.108670 H -0.217514 -0.332000 0.788077 C 0.250282 0.386574 -0.973748 H 1.335084 0.447447 -0.981410 H -0.070342 0.088799 -1.954502 H -0.234633 1.348669 -0.722872 Methanol-30water-NPT-pos-1_01415 FINAL SINGLE POINT ENERGY -115.608975400351 Magnitude (Debye) : 1.68346 O -0.182240 -0.654796 -0.108397 H -0.222486 -0.349605 0.768937 C 0.250434 0.398256 -0.966071 H 1.322419 0.479603 -0.963536 H -0.060377 0.093191 -1.930159 H -0.266003 1.339252 -0.743420 Methanol-30water-NPT-pos-1_01416 FINAL SINGLE POINT ENERGY -115.608110957906 Magnitude (Debye) : 1.67893 O -0.182196 -0.650873 -0.109121 H -0.229766 -0.361113 0.768326 C 0.249897 0.409749 -0.957664 H 1.315961 0.515138 -0.943578 H -0.053615 0.095662 -1.917237 H -0.293484 1.328997 -0.760603 Methanol-30water-NPT-pos-1_01417 FINAL SINGLE POINT ENERGY -115.609022323650 Magnitude (Debye) : 1.67696 O -0.181892 -0.647425 -0.110970 H -0.239438 -0.365823 0.788665 C 0.248604 0.420850 -0.948545 H 1.316708 0.553944 -0.921422 H -0.049387 0.095492 -1.917671 H -0.318159 1.320915 -0.772690 Methanol-30water-NPT-pos-1_01418 FINAL SINGLE POINT ENERGY -115.608941303727 Magnitude (Debye) : 1.67618 O -0.181343 -0.644261 -0.113310 H -0.250873 -0.366781 0.819818 C 0.246612 0.431317 -0.939044 H 1.322570 0.595369 -0.897207 H -0.045570 0.093619 -1.928211 H -0.341136 1.317317 -0.778532 Methanol-30water-NPT-pos-1_01419 FINAL SINGLE POINT ENERGY -115.606869230525 Magnitude (Debye) : 1.67400 O -0.180586 -0.641137 -0.115278 H -0.263029 -0.367750 0.847813 C 0.244051 0.440980 -0.929640 H 1.329363 0.638201 -0.871326 H -0.039517 0.092101 -1.942506 H -0.362964 1.319040 -0.777690 Methanol-30water-NPT-pos-1_01420 FINAL SINGLE POINT ENERGY -115.604815711182 Magnitude (Debye) : 1.66722 O -0.179658 -0.637900 -0.116250 H -0.274948 -0.371113 0.862414 C 0.241050 0.449833 -0.920758 H 1.332559 0.680870 -0.844325 H -0.029079 0.093156 -1.954072 H -0.383336 1.325233 -0.770371 Methanol-30water-NPT-pos-1_01421 FINAL SINGLE POINT ENERGY -115.604789502314 Magnitude (Debye) : 1.65429 O -0.178581 -0.634511 -0.115960 H -0.286031 -0.377599 0.859187 C 0.237683 0.458033 -0.912651 H 1.328707 0.721753 -0.816777 H -0.013118 0.098484 -1.958179 H -0.401281 1.333833 -0.757257 Methanol-30water-NPT-pos-1_01422 FINAL SINGLE POINT ENERGY -115.606825637635 Magnitude (Debye) : 1.63704 O -0.177358 -0.631031 -0.114501 H -0.296175 -0.386525 0.839483 C 0.233965 0.465829 -0.905362 H 1.316171 0.759454 -0.789157 H 0.008453 0.108963 -1.952587 H -0.415695 1.342392 -0.739314 Methanol-30water-NPT-pos-1_01423 FINAL SINGLE POINT ENERGY -115.608893408756 Magnitude (Debye) : 1.62144 O -0.175958 -0.627616 -0.112319 H -0.305948 -0.395942 0.810488 C 0.229869 0.473494 -0.898730 H 1.295322 0.793010 -0.761743 H 0.034812 0.124550 -1.937778 H -0.425893 1.348849 -0.717658 Methanol-30water-NPT-pos-1_01424 FINAL SINGLE POINT ENERGY -115.609148710273 Magnitude (Debye) : 1.61552 O -0.174300 -0.624503 -0.110190 H -0.316805 -0.402817 0.784668 C 0.225355 0.481278 -0.892392 H 1.268442 0.822034 -0.734524 H 0.064423 0.144248 -1.917005 H -0.431986 1.352020 -0.693479 Methanol-30water-NPT-pos-1_01425 FINAL SINGLE POINT ENERGY -115.608564067278 Magnitude (Debye) : 1.62392 O -0.172279 -0.621947 -0.108942 H -0.330765 -0.404057 0.775340 C 0.220376 0.489381 -0.885822 H 1.239391 0.846772 -0.707148 H 0.095325 0.166231 -1.895935 H -0.435000 1.351786 -0.667979 Methanol-30water-NPT-pos-1_01426 FINAL SINGLE POINT ENERGY -115.608535686579 Magnitude (Debye) : 1.64449 O -0.169857 -0.620074 -0.108866 H -0.348848 -0.398658 0.787105 C 0.214885 0.497918 -0.878428 H 1.212854 0.867996 -0.678966 H 0.125577 0.188302 -1.881177 H -0.436785 1.349035 -0.642314 Methanol-30water-NPT-pos-1_01427 FINAL SINGLE POINT ENERGY -115.607989712675 Magnitude (Debye) : 1.67039 O -0.167150 -0.618814 -0.109445 H -0.369725 -0.388650 0.811498 C 0.208873 0.506889 -0.869765 H 1.193074 0.886636 -0.649273 H 0.153717 0.208811 -1.877368 H -0.439694 1.345377 -0.617527 Methanol-30water-NPT-pos-1_01428 FINAL SINGLE POINT ENERGY -115.606486057600 Magnitude (Debye) : 1.69382 O -0.164361 -0.617999 -0.109838 H -0.390631 -0.377355 0.834738 C 0.202427 0.516179 -0.859754 H 1.182354 0.903246 -0.617722 H 0.178882 0.227493 -1.884307 H -0.446072 1.342655 -0.594514 Methanol-30water-NPT-pos-1_01429 FINAL SINGLE POINT ENERGY -115.605112363661 Magnitude (Debye) : 1.70912 O -0.161678 -0.617483 -0.109402 H -0.409032 -0.367531 0.846097 C 0.195787 0.525634 -0.848677 H 1.180185 0.917672 -0.584659 H 0.200489 0.245392 -1.896862 H -0.457610 1.342319 -0.574040 Methanol-30water-NPT-pos-1_01430 FINAL SINGLE POINT ENERGY -115.604956167304 Magnitude (Debye) : 1.71416 O -0.159223 -0.617168 -0.107846 H -0.423444 -0.360802 0.840523 C 0.189302 0.535164 -0.836948 H 1.183605 0.929191 -0.551125 H 0.217924 0.263976 -1.907796 H -0.474807 1.344855 -0.556801 Methanol-30water-NPT-pos-1_01431 FINAL SINGLE POINT ENERGY -115.606124767098 Magnitude (Debye) : 1.71043 O -0.157038 -0.617012 -0.105223 H -0.433654 -0.357649 0.818576 C 0.183309 0.544781 -0.824890 H 1.188483 0.937015 -0.518522 H 0.230569 0.284335 -1.910824 H -0.496782 1.349581 -0.543435 Methanol-30water-NPT-pos-1_01432 FINAL SINGLE POINT ENERGY -115.607513219824 Magnitude (Debye) : 1.70321 O -0.155070 -0.617035 -0.101913 H -0.440977 -0.357329 0.786248 C 0.178044 0.554573 -0.812645 H 1.190885 0.940748 -0.488188 H 0.238002 0.306864 -1.902302 H -0.521581 1.354934 -0.534421 Methanol-30water-NPT-pos-1_01433 FINAL SINGLE POINT ENERGY -115.607893780935 Magnitude (Debye) : 1.70080 O -0.153161 -0.617333 -0.098603 H -0.448506 -0.357731 0.754588 C 0.173596 0.564638 -0.800168 H 1.188016 0.940648 -0.461079 H 0.240189 0.331264 -1.881842 H -0.546798 1.359102 -0.529911 Methanol-30water-NPT-pos-1_01434 FINAL SINGLE POINT ENERGY -115.607977913616 Magnitude (Debye) : 1.71071 O -0.151085 -0.618051 -0.096085 H -0.460479 -0.355985 0.736557 C 0.169914 0.575044 -0.787257 H 1.178721 0.937686 -0.437563 H 0.237583 0.356626 -1.852400 H -0.570230 1.360647 -0.529578 Methanol-30water-NPT-pos-1_01435 FINAL SINGLE POINT ENERGY -115.608869361995 Magnitude (Debye) : 1.73475 O -0.148720 -0.619239 -0.094767 H -0.479557 -0.350695 0.739035 C 0.166824 0.585786 -0.773579 H 1.163681 0.933495 -0.417321 H 0.231101 0.381554 -1.819900 H -0.590366 1.358921 -0.532553 Methanol-30water-NPT-pos-1_01436 FINAL SINGLE POINT ENERGY -115.609006321333 Magnitude (Debye) : 1.76823 O -0.146217 -0.620730 -0.094301 H -0.504037 -0.343879 0.756958 C 0.164051 0.596762 -0.758764 H 1.145346 0.930224 -0.399348 H 0.221968 0.404438 -1.791873 H -0.606683 1.354252 -0.537468 Methanol-30water-NPT-pos-1_01437 FINAL SINGLE POINT ENERGY -115.607480433794 Magnitude (Debye) : 1.80292 O -0.143914 -0.622228 -0.093906 H -0.529096 -0.339535 0.778376 C 0.161279 0.607750 -0.742608 H 1.127494 0.930264 -0.382122 H 0.211447 0.423976 -1.774615 H -0.619709 1.347886 -0.542608 Methanol-30water-NPT-pos-1_01438 FINAL SINGLE POINT ENERGY -115.605894529112 Magnitude (Debye) : 1.83059 O -0.142132 -0.623466 -0.092892 H -0.550021 -0.341022 0.792703 C 0.158233 0.618417 -0.725301 H 1.114175 0.935780 -0.364050 H 0.200599 0.439746 -1.769866 H -0.630839 1.341717 -0.546157 Methanol-30water-NPT-pos-1_01439 FINAL SINGLE POINT ENERGY -115.605692634247 Magnitude (Debye) : 1.84512 O -0.141060 -0.624278 -0.090872 H -0.563916 -0.350026 0.794134 C 0.154777 0.628395 -0.707422 H 1.108061 0.948109 -0.344122 H 0.190258 0.452317 -1.773858 H -0.641822 1.337758 -0.546471 Methanol-30water-NPT-pos-1_01440 FINAL SINGLE POINT ENERGY -115.606844355292 Magnitude (Debye) : 1.84327 O -0.140733 -0.624587 -0.087783 H -0.570091 -0.366607 0.781912 C 0.150961 0.637404 -0.689671 H 1.109021 0.967289 -0.322421 H 0.181138 0.462810 -1.779721 H -0.654023 1.337468 -0.542296 Methanol-30water-NPT-pos-1_01441 FINAL SINGLE POINT ENERGY -115.608047757280 Magnitude (Debye) : 1.82546 O -0.141018 -0.624402 -0.083875 H -0.570220 -0.389400 0.760203 C 0.146974 0.645342 -0.672595 H 1.114054 0.992028 -0.300083 H 0.173875 0.472381 -1.780772 H -0.667747 1.341218 -0.532888 Methanol-30water-NPT-pos-1_01442 FINAL SINGLE POINT ENERGY -115.607981464426 Magnitude (Debye) : 1.79665 O -0.141611 -0.623807 -0.079703 H -0.568500 -0.415823 0.737957 C 0.143023 0.652295 -0.656474 H 1.118685 1.020172 -0.278708 H 0.168997 0.481947 -1.772512 H -0.682050 1.348176 -0.518005 Methanol-30water-NPT-pos-1_01443 FINAL SINGLE POINT ENERGY -115.607419085215 Magnitude (Debye) : 1.76522 O -0.142093 -0.622932 -0.076003 H -0.570825 -0.442818 0.726885 C 0.139228 0.658480 -0.641339 H 1.118703 1.049331 -0.259685 H 0.166876 0.492110 -1.753319 H -0.695147 1.356694 -0.497856 Methanol-30water-NPT-pos-1_01444 FINAL SINGLE POINT ENERGY -115.608311434945 Magnitude (Debye) : 1.73917 O -0.142148 -0.621847 -0.073277 H -0.581414 -0.468496 0.734922 C 0.135592 0.664163 -0.627004 H 1.111327 1.077386 -0.243762 H 0.167717 0.503151 -1.724504 H -0.705137 1.364913 -0.473026 Methanol-30water-NPT-pos-1_01445 FINAL SINGLE POINT ENERGY -115.609570221257 Magnitude (Debye) : 1.72236 O -0.141811 -0.620503 -0.071362 H -0.598834 -0.493168 0.759258 C 0.132017 0.669596 -0.613097 H 1.095714 1.102799 -0.230867 H 0.171548 0.515016 -1.690128 H -0.710681 1.371307 -0.444397 Methanol-30water-NPT-pos-1_01446 FINAL SINGLE POINT ENERGY -115.609009969312 Magnitude (Debye) : 1.71401 O -0.141410 -0.618819 -0.069565 H -0.617005 -0.518012 0.788689 C 0.128332 0.674965 -0.599119 H 1.073056 1.124785 -0.220095 H 0.178229 0.527371 -1.656403 H -0.711422 1.375017 -0.413059 Methanol-30water-NPT-pos-1_01447 FINAL SINGLE POINT ENERGY -115.607317194379 Magnitude (Debye) : 1.71036 O -0.141291 -0.616791 -0.067176 H -0.629593 -0.543443 0.811756 C 0.124323 0.680371 -0.584583 H 1.046427 1.143372 -0.209810 H 0.187437 0.539803 -1.630076 H -0.708158 1.375987 -0.380188 Methanol-30water-NPT-pos-1_01448 FINAL SINGLE POINT ENERGY -115.606561702306 Magnitude (Debye) : 1.70659 O -0.141652 -0.614498 -0.063761 H -0.632661 -0.568889 0.821368 C 0.119778 0.685794 -0.569236 H 1.020257 1.159285 -0.197913 H 0.198607 0.552169 -1.615592 H -0.702765 1.374927 -0.346939 Methanol-30water-NPT-pos-1_01449 FINAL SINGLE POINT ENERGY -115.607357918489 Magnitude (Debye) : 1.69808 O -0.142511 -0.612063 -0.059222 H -0.625286 -0.593301 0.815778 C 0.114562 0.691111 -0.553221 H 0.999243 1.173540 -0.182347 H 0.210816 0.564857 -1.612627 H -0.697850 1.373103 -0.314341 Methanol-30water-NPT-pos-1_01450 FINAL SINGLE POINT ENERGY -115.608323677278 Magnitude (Debye) : 1.68171 O -0.143705 -0.609607 -0.053808 H -0.609597 -0.615642 0.798680 C 0.108695 0.696172 -0.536998 H 0.986762 1.186730 -0.161766 H 0.222777 0.578676 -1.616307 H -0.696121 1.371956 -0.283255 Methanol-30water-NPT-pos-1_01451 FINAL SINGLE POINT ENERGY -115.607704198537 Magnitude (Debye) : 1.65762 O -0.144890 -0.607220 -0.048118 H -0.590730 -0.635292 0.779288 C 0.102386 0.700932 -0.521077 H 0.983512 1.198390 -0.136069 H 0.233062 0.594460 -1.619896 H -0.699563 1.372577 -0.254423 Methanol-30water-NPT-pos-1_01452 FINAL SINGLE POINT ENERGY -115.606173862732 Magnitude (Debye) : 1.63018 O -0.145621 -0.604939 -0.042983 H -0.575657 -0.652344 0.770455 C 0.095961 0.705511 -0.505789 H 0.987368 1.206992 -0.106409 H 0.240435 0.612745 -1.617511 H -0.708746 1.375250 -0.228582 Methanol-30water-NPT-pos-1_01453 FINAL SINGLE POINT ENERGY -115.606265087519 Magnitude (Debye) : 1.60609 O -0.145594 -0.602772 -0.039028 H -0.569251 -0.667291 0.781583 C 0.089736 0.710168 -0.491206 H 0.994497 1.210622 -0.074671 H 0.244090 0.633646 -1.605574 H -0.722659 1.379329 -0.206519 Methanol-30water-NPT-pos-1_01454 FINAL SINGLE POINT ENERGY -115.607388722660 Magnitude (Debye) : 1.59055 O -0.144912 -0.600758 -0.036151 H -0.570041 -0.679974 0.810345 C 0.083921 0.715204 -0.477158 H 1.000849 1.207820 -0.042809 H 0.243782 0.656867 -1.583284 H -0.739161 1.383541 -0.188967 Methanol-30water-NPT-pos-1_01455 FINAL SINGLE POINT ENERGY -115.607389614084 Magnitude (Debye) : 1.58500 O -0.143982 -0.598995 -0.033661 H -0.571819 -0.689195 0.844980 C 0.078596 0.720868 -0.463293 H 1.003234 1.198081 -0.012363 H 0.239856 0.681813 -1.552689 H -0.755786 1.386532 -0.176380 Methanol-30water-NPT-pos-1_01456 FINAL SINGLE POINT ENERGY -115.606629089164 Magnitude (Debye) : 1.58870 O -0.143211 -0.597592 -0.030843 H -0.568570 -0.693590 0.873444 C 0.073724 0.727294 -0.449138 H 0.999874 1.182018 0.015790 H 0.233227 0.707742 -1.518475 H -0.770493 1.387365 -0.168699 Methanol-30water-NPT-pos-1_01457 FINAL SINGLE POINT ENERGY -115.606696277824 Magnitude (Debye) : 1.60110 O -0.142861 -0.596622 -0.027272 H -0.556956 -0.692422 0.888446 C 0.069194 0.734474 -0.434205 H 0.990612 1.161280 0.041534 H 0.225242 0.733941 -1.487060 H -0.782175 1.385810 -0.165242 Methanol-30water-NPT-pos-1_01458 FINAL SINGLE POINT ENERGY -115.608200480397 Magnitude (Debye) : 1.62167 O -0.143025 -0.596106 -0.022860 H -0.536563 -0.685834 0.888341 C 0.064859 0.742252 -0.418156 H 0.976909 1.138352 0.065515 H 0.217341 0.759837 -1.464479 H -0.790870 1.382417 -0.164737 Methanol-30water-NPT-pos-1_01459 FINAL SINGLE POINT ENERGY -115.609884729704 Magnitude (Debye) : 1.64886 O -0.143652 -0.596006 -0.017862 H -0.509610 -0.674816 0.877112 C 0.060584 0.750354 -0.401021 H 0.961609 1.116241 0.089022 H 0.210618 0.784983 -1.453514 H -0.797687 1.378387 -0.165497 Methanol-30water-NPT-pos-1_01460 FINAL SINGLE POINT ENERGY -115.609798852499 Magnitude (Debye) : 1.67988 O -0.144558 -0.596228 -0.012876 H -0.480518 -0.661051 0.864255 C 0.056281 0.758457 -0.383270 H 0.948252 1.098000 0.113650 H 0.205575 0.808920 -1.452136 H -0.804436 1.375265 -0.165722 Methanol-30water-NPT-pos-1_01461 FINAL SINGLE POINT ENERGY -115.608395290038 Magnitude (Debye) : 1.71143 O -0.145503 -0.596644 -0.008693 H -0.454555 -0.646489 0.862495 C 0.051935 0.766275 -0.365635 H 0.939831 1.086116 0.140669 H 0.202270 0.831096 -1.454774 H -0.812927 1.374456 -0.163820 Methanol-30water-NPT-pos-1_01462 FINAL SINGLE POINT ENERGY -115.607967623907 Magnitude (Debye) : 1.74070 O -0.146368 -0.597132 -0.005838 H -0.434787 -0.632531 0.880333 C 0.047613 0.773641 -0.348790 H 0.937384 1.081971 0.170307 H 0.200618 0.850938 -1.455094 H -0.824147 1.376705 -0.158684 Methanol-30water-NPT-pos-1_01463 FINAL SINGLE POINT ENERGY -115.608014177513 Magnitude (Debye) : 1.76552 O -0.147284 -0.597587 -0.004089 H -0.419883 -0.619726 0.914389 C 0.043454 0.780521 -0.333131 H 0.939377 1.085666 0.201425 H 0.200580 0.867997 -1.448150 H -0.837717 1.381781 -0.149796 Methanol-30water-NPT-pos-1_01464 FINAL SINGLE POINT ENERGY -115.606965596220 Magnitude (Debye) : 1.78402 O -0.148507 -0.597884 -0.002655 H -0.406061 -0.608393 0.952405 C 0.039603 0.786982 -0.318738 H 0.942426 1.096281 0.231913 H 0.202221 0.882062 -1.431391 H -0.851985 1.388571 -0.137159 Methanol-30water-NPT-pos-1_01465 FINAL SINGLE POINT ENERGY -115.605597179678 Magnitude (Debye) : 1.79594 O -0.150230 -0.597865 -0.000738 H -0.390229 -0.599126 0.982113 C 0.036154 0.793129 -0.305433 H 0.942741 1.112331 0.259511 H 0.205721 0.893251 -1.404962 H -0.864676 1.395520 -0.121137 Methanol-30water-NPT-pos-1_01466 FINAL SINGLE POINT ENERGY -115.605502052903 Magnitude (Debye) : 1.80358 O -0.152520 -0.597365 0.002171 H -0.371088 -0.592767 0.995998 C 0.033120 0.799055 -0.292862 H 0.937367 1.132167 0.282530 H 0.211396 0.902024 -1.371696 H -0.873710 1.401156 -0.102315 Methanol-30water-NPT-pos-1_01467 FINAL SINGLE POINT ENERGY -115.607012857729 Magnitude (Debye) : 1.81038 O -0.155335 -0.596237 0.006238 H -0.348932 -0.590188 0.992200 C 0.030433 0.804808 -0.280564 H 0.924856 1.154241 0.300270 H 0.219710 0.909155 -1.336740 H -0.877829 1.404477 -0.081390 Methanol-30water-NPT-pos-1_01468 FINAL SINGLE POINT ENERGY -115.608934794886 Magnitude (Debye) : 1.81873 O -0.158556 -0.594376 0.011268 H -0.325232 -0.592116 0.974625 C 0.027971 0.810371 -0.268073 H 0.905494 1.177285 0.313171 H 0.231174 0.915595 -1.306398 H -0.876944 1.405161 -0.059117 Methanol-30water-NPT-pos-1_01469 FINAL SINGLE POINT ENERGY -115.609690881483 Magnitude (Debye) : 1.82874 O -0.162010 -0.591718 0.016698 H -0.302212 -0.599096 0.953009 C 0.025594 0.815673 -0.255099 H 0.881261 1.200454 0.322769 H 0.246025 0.922211 -1.285863 H -0.872231 1.403623 -0.036273 Methanol-30water-NPT-pos-1_01470 FINAL SINGLE POINT ENERGY -115.609290183949 Magnitude (Debye) : 1.83830 O -0.165514 -0.588227 0.021704 H -0.282163 -0.611588 0.941060 C 0.023201 0.820610 -0.241713 H 0.855509 1.223385 0.331448 H 0.263744 0.929479 -1.276657 H -0.865965 1.400923 -0.013645 Methanol-30water-NPT-pos-1_01471 FINAL SINGLE POINT ENERGY -115.609420665463 Magnitude (Debye) : 1.84397 O -0.168947 -0.583884 0.025645 H -0.266266 -0.630041 0.949236 C 0.020764 0.825072 -0.228354 H 0.832209 1.246070 0.341890 H 0.282816 0.937363 -1.275849 H -0.861032 1.398489 0.007955 Methanol-30water-NPT-pos-1_01472 FINAL SINGLE POINT ENERGY -115.609636263046 Magnitude (Debye) : 1.84164 O -0.172299 -0.578701 0.028631 H -0.253869 -0.654396 0.975683 C 0.018341 0.828988 -0.215605 H 0.814715 1.268441 0.356240 H 0.301080 0.945455 -1.277822 H -0.860091 1.397648 0.027653 Methanol-30water-NPT-pos-1_01473 FINAL SINGLE POINT ENERGY -115.608370345714 Magnitude (Debye) : 1.82675 O -0.175610 -0.572766 0.031425 H -0.243409 -0.683403 1.007776 C 0.016044 0.832396 -0.203905 H 0.804510 1.289826 0.375282 H 0.316397 0.953249 -1.276883 H -0.864619 1.399100 0.044474 Methanol-30water-NPT-pos-1_01474 FINAL SINGLE POINT ENERGY -115.606384648224 Magnitude (Debye) : 1.79594 O -0.178900 -0.566233 0.034844 H -0.233643 -0.714835 1.031925 C 0.013997 0.835479 -0.193392 H 0.800740 1.308703 0.398164 H 0.327195 0.960355 -1.269032 H -0.874329 1.402632 0.057355 Methanol-30water-NPT-pos-1_01475 FINAL SINGLE POINT ENERGY -115.605513283704 Magnitude (Debye) : 1.74968 O -0.182158 -0.559285 0.039389 H -0.223982 -0.746290 1.039523 C 0.012272 0.838530 -0.183905 H 0.800857 1.323039 0.422884 H 0.332754 0.966602 -1.252677 H -0.887344 1.407266 0.065288 Methanol-30water-NPT-pos-1_01476 FINAL SINGLE POINT ENERGY -115.606379952344 Magnitude (Debye) : 1.69284 O -0.185356 -0.552090 0.045182 H -0.214348 -0.775819 1.028057 C 0.010862 0.841865 -0.175067 H 0.801790 1.330964 0.447139 H 0.333301 0.972079 -1.228776 H -0.900997 1.411733 0.067560 Methanol-30water-NPT-pos-1_01477 FINAL SINGLE POINT ENERGY -115.607904292785 Magnitude (Debye) : 1.63331 O -0.188471 -0.544777 0.051981 H -0.204966 -0.802458 1.000885 C 0.009674 0.845729 -0.166377 H 0.800945 1.331357 0.469059 H 0.330007 0.977148 -1.200701 H -0.912775 1.414980 0.063979 Methanol-30water-NPT-pos-1_01478 FINAL SINGLE POINT ENERGY -115.608198738123 Magnitude (Debye) : 1.57971 O -0.191495 -0.537390 0.059190 H -0.196150 -0.826863 0.966980 C 0.008553 0.850249 -0.157296 H 0.796767 1.324164 0.487627 H 0.324830 0.982397 -1.173682 H -0.921032 1.416508 0.054985 Methanol-30water-NPT-pos-1_01479 FINAL SINGLE POINT ENERGY -115.607059646873 Magnitude (Debye) : 1.53842 O -0.194444 -0.529866 0.065962 H -0.188062 -0.851627 0.939280 C 0.007325 0.855416 -0.147385 H 0.788996 1.310476 0.502859 H 0.320071 0.988469 -1.153381 H -0.925346 1.416518 0.041615 Methanol-30water-NPT-pos-1_01480 FINAL SINGLE POINT ENERGY -115.606424566141 Magnitude (Debye) : 1.51099 O -0.197359 -0.522124 0.071560 H -0.180570 -0.879825 0.928786 C 0.005854 0.861114 -0.136480 H 0.778707 1.292425 0.515806 H 0.317620 0.995738 -1.143539 H -0.926552 1.415875 0.025353 Methanol-30water-NPT-pos-1_01481 FINAL SINGLE POINT ENERGY -115.606208033690 Magnitude (Debye) : 1.49503 O -0.200287 -0.514270 0.075868 H -0.173460 -0.911422 0.936453 C 0.004088 0.867158 -0.124819 H 0.768096 1.272906 0.528372 H 0.318273 1.004018 -1.143938 H -0.926434 1.415915 0.007882 Methanol-30water-NPT-pos-1_01482 FINAL SINGLE POINT ENERGY -115.604335876934 Magnitude (Debye) : 1.48615 O -0.203252 -0.506680 0.079399 H -0.166816 -0.941897 0.953146 C 0.002055 0.873346 -0.112977 H 0.759867 1.255065 0.542817 H 0.321706 1.012605 -1.150494 H -0.927109 1.418084 -0.009157 Methanol-30water-NPT-pos-1_01483 FINAL SINGLE POINT ENERGY -115.601207458755 Magnitude (Debye) : 1.47871 O -0.206259 -0.499797 0.082803 H -0.161055 -0.965244 0.967722 C -0.000166 0.879524 -0.101614 H 0.756132 1.241585 0.560883 H 0.327034 1.020626 -1.157380 H -0.930191 1.423465 -0.024364 Methanol-30water-NPT-pos-1_01484 FINAL SINGLE POINT ENERGY -115.599066920838 Magnitude (Debye) : 1.46781 O -0.209304 -0.493932 0.086513 H -0.156703 -0.977028 0.972720 C -0.002464 0.885636 -0.091220 H 0.757258 1.234048 0.582864 H 0.333408 1.027388 -1.159292 H -0.936089 1.432361 -0.036640 Methanol-30water-NPT-pos-1_01485 FINAL SINGLE POINT ENERGY -115.599177196005 Magnitude (Debye) : 1.45202 O -0.212386 -0.489189 0.090675 H -0.154207 -0.975469 0.965659 C -0.004701 0.891733 -0.081991 H 0.761486 1.232748 0.607281 H 0.340317 1.032557 -1.152738 H -0.943817 1.444180 -0.045158 Methanol-30water-NPT-pos-1_01486 FINAL SINGLE POINT ENERGY -115.600788688507 Magnitude (Debye) : 1.43520 O -0.215516 -0.485455 0.095149 H -0.153807 -0.961664 0.948951 C -0.006750 0.897926 -0.073849 H 0.765645 1.237004 0.631490 H 0.347680 1.036190 -1.136482 H -0.951456 1.457655 -0.049313 Methanol-30water-NPT-pos-1_01487 FINAL SINGLE POINT ENERGY -115.602123474892 Magnitude (Debye) : 1.42638 O -0.218720 -0.482408 0.099506 H -0.155417 -0.939681 0.929865 C -0.008535 0.904327 -0.066526 H 0.766412 1.245677 0.652766 H 0.355877 1.038724 -1.111613 H -0.956926 1.471287 -0.048725 Methanol-30water-NPT-pos-1_01488 FINAL SINGLE POINT ENERGY -115.602571062983 Magnitude (Debye) : 1.43533 O -0.222033 -0.479570 0.103090 H -0.158606 -0.915926 0.919545 C -0.010059 0.910994 -0.059640 H 0.761332 1.257575 0.669207 H 0.365756 1.040921 -1.081402 H -0.958697 1.483768 -0.043295 Methanol-30water-NPT-pos-1_01489 FINAL SINGLE POINT ENERGY -115.603775120123 Magnitude (Debye) : 1.46619 O -0.225480 -0.476504 0.105319 H -0.162949 -0.896208 0.928110 C -0.011402 0.917905 -0.052765 H 0.749362 1.271701 0.680233 H 0.378548 1.043753 -1.050768 H -0.956211 1.494285 -0.033266 Methanol-30water-NPT-pos-1_01490 FINAL SINGLE POINT ENERGY -115.605945655804 Magnitude (Debye) : 1.51641 O -0.229024 -0.473086 0.106177 H -0.168681 -0.881389 0.956567 C -0.012697 0.924951 -0.045534 H 0.731039 1.287373 0.686723 H 0.395494 1.048174 -1.024960 H -0.950027 1.502645 -0.019262 Methanol-30water-NPT-pos-1_01491 FINAL SINGLE POINT ENERGY -115.606965715059 Magnitude (Debye) : 1.57888 O -0.232568 -0.469510 0.106311 H -0.176731 -0.867281 0.995307 C -0.014063 0.931951 -0.037797 H 0.708372 1.304277 0.690909 H 0.417121 1.054838 -1.007522 H -0.941746 1.509265 -0.002287 Methanol-30water-NPT-pos-1_01492 FINAL SINGLE POINT ENERGY -115.606330191257 Magnitude (Debye) : 1.64341 O -0.236003 -0.466012 0.106559 H -0.187994 -0.849000 1.031538 C -0.015541 0.938692 -0.029728 H 0.684434 1.322406 0.695939 H 0.442518 1.063908 -0.998626 H -0.933694 1.515003 0.016349 Methanol-30water-NPT-pos-1_01493 FINAL SINGLE POINT ENERGY -115.605475491751 Magnitude (Debye) : 1.69952 O -0.239243 -0.462688 0.107556 H -0.202849 -0.823859 1.055667 C -0.017062 0.944978 -0.021765 H 0.662511 1.341809 0.705041 H 0.469292 1.075080 -0.995193 H -0.928353 1.520839 0.035142 Methanol-30water-NPT-pos-1_01494 FINAL SINGLE POINT ENERGY -115.605755088825 Magnitude (Debye) : 1.73935 O -0.242239 -0.459471 0.109612 H -0.221148 -0.791729 1.063267 C -0.018469 0.950704 -0.014382 H 0.644938 1.362123 0.720337 H 0.494313 1.087787 -0.992632 H -0.927565 1.527430 0.052565 Methanol-30water-NPT-pos-1_01495 FINAL SINGLE POINT ENERGY -115.607063230374 Magnitude (Debye) : 1.75982 O -0.244971 -0.456168 0.112698 H -0.242443 -0.754580 1.055337 C -0.019583 0.955912 -0.007866 H 0.632208 1.382150 0.741912 H 0.514698 1.101420 -0.986732 H -0.931844 1.534737 0.067210 Methanol-30water-NPT-pos-1_01496 FINAL SINGLE POINT ENERGY -115.607910374669 Magnitude (Debye) : 1.76398 O -0.247425 -0.452494 0.116431 H -0.266313 -0.716015 1.038458 C -0.020268 0.960795 -0.002227 H 0.623005 1.399898 0.767801 H 0.528484 1.115483 -0.974810 H -0.940193 1.541959 0.077908 Methanol-30water-NPT-pos-1_01497 FINAL SINGLE POINT ENERGY -115.607498354689 Magnitude (Debye) : 1.76020 O -0.249577 -0.448123 0.120117 H -0.292731 -0.680571 1.024112 C -0.020491 0.965624 0.002757 H 0.615065 1.413138 0.794904 H 0.534975 1.129676 -0.956177 H -0.950561 1.547840 0.083817 Methanol-30water-NPT-pos-1_01498 FINAL SINGLE POINT ENERGY -115.607390664106 Magnitude (Debye) : 1.75789 O -0.251368 -0.442798 0.123023 H -0.322261 -0.652138 1.024156 C -0.020354 0.970651 0.007456 H 0.606175 1.420084 0.820136 H 0.534875 1.143945 -0.932230 H -0.960625 1.551163 0.084489 Methanol-30water-NPT-pos-1_01499 FINAL SINGLE POINT ENERGY -115.608424420885 Magnitude (Debye) : 1.76270 O -0.252739 -0.436457 0.124921 H -0.355451 -0.631877 1.042014 C -0.020080 0.976018 0.012318 H 0.594825 1.419849 0.841261 H 0.530248 1.158504 -0.906292 H -0.968518 1.551169 0.079900 Methanol-30water-NPT-pos-1_01500 FINAL SINGLE POINT ENERGY -115.608825264944 Magnitude (Debye) : 1.77468 O -0.253693 -0.429246 0.126302 H -0.391673 -0.618026 1.069258 C -0.019977 0.981724 0.017785 H 0.580495 1.412621 0.857335 H 0.524177 1.173781 -0.882972 H -0.973302 1.547793 0.070431 Methanol-30water-NPT-pos-1_01501 FINAL SINGLE POINT ENERGY -115.608089391890 Magnitude (Debye) : 1.78914 O -0.254313 -0.421393 0.127928 H -0.428978 -0.607865 1.092823 C -0.020359 0.987638 0.024170 H 0.563707 1.399660 0.868881 H 0.519922 1.190202 -0.866758 H -0.975163 1.541727 0.056797 Methanol-30water-NPT-pos-1_01502 FINAL SINGLE POINT ENERGY -115.607614207499 Magnitude (Debye) : 1.79931 O -0.254713 -0.413108 0.130361 H -0.465082 -0.599236 1.102652 C -0.021435 0.993561 0.031494 H 0.545923 1.383149 0.877847 H 0.519672 1.207783 -0.859992 H -0.975324 1.534314 0.039921 Methanol-30water-NPT-pos-1_01503 FINAL SINGLE POINT ENERGY -115.608221491157 Magnitude (Debye) : 1.79896 O -0.254987 -0.404557 0.133806 H -0.498298 -0.590933 1.094387 C -0.023245 0.999305 0.039409 H 0.529224 1.365875 0.887207 H 0.523669 1.225790 -0.861513 H -0.975656 1.527271 0.020806 Methanol-30water-NPT-pos-1_01504 FINAL SINGLE POINT ENERGY -115.609308162533 Magnitude (Debye) : 1.78418 O -0.255167 -0.395857 0.138107 H -0.528164 -0.582737 1.069537 C -0.025680 1.004760 0.047322 H 0.515641 1.350684 0.900031 H 0.530467 1.242814 -0.867196 H -0.977996 1.522272 0.000443 Methanol-30water-NPT-pos-1_01505 FINAL SINGLE POINT ENERGY -115.609604355266 Magnitude (Debye) : 1.75480 O -0.255193 -0.387064 0.142766 H -0.555953 -0.575505 1.035155 C -0.028557 1.009936 0.054652 H 0.506244 1.339820 0.918109 H 0.537995 1.257246 -0.871883 H -0.983379 1.520500 -0.020190 Methanol-30water-NPT-pos-1_01506 FINAL SINGLE POINT ENERGY -115.608706249614 Magnitude (Debye) : 1.71531 O -0.254882 -0.378173 0.147023 H -0.584913 -0.571072 1.002547 C -0.031692 1.014973 0.061067 H 0.500490 1.334472 0.940867 H 0.544540 1.267773 -0.871185 H -0.991552 1.522362 -0.040074 Methanol-30water-NPT-pos-1_01507 FINAL SINGLE POINT ENERGY -115.608100881928 Magnitude (Debye) : 1.67361 O -0.253993 -0.369169 0.150142 H -0.619181 -0.571396 0.982635 C -0.034945 1.020099 0.066549 H 0.496385 1.334818 0.965481 H 0.549244 1.273672 -0.862470 H -1.001065 1.527508 -0.058124 Methanol-30water-NPT-pos-1_01508 FINAL SINGLE POINT ENERGY -115.608489634688 Magnitude (Debye) : 1.63778 O -0.252420 -0.360128 0.151898 H -0.660536 -0.576700 0.978342 C -0.038263 1.025550 0.071324 H 0.491333 1.340412 0.988125 H 0.552258 1.274912 -0.845194 H -1.009861 1.535109 -0.073285 Methanol-30water-NPT-pos-1_01509 FINAL SINGLE POINT ENERGY -115.608295466957 Magnitude (Debye) : 1.61303 O -0.250340 -0.351277 0.152710 H -0.706120 -0.584509 0.982452 C -0.041694 1.031491 0.075759 H 0.483049 1.350583 1.005415 H 0.554755 1.272156 -0.820902 H -1.016004 1.544213 -0.084689 Methanol-30water-NPT-pos-1_01510 FINAL SINGLE POINT ENERGY -115.607027145326 Magnitude (Debye) : 1.60106 O -0.248096 -0.342902 0.153237 H -0.750373 -0.591054 0.984242 C -0.045375 1.037985 0.080263 H 0.470123 1.364677 1.015390 H 0.558821 1.266691 -0.792945 H -1.018246 1.554028 -0.091836 Methanol-30water-NPT-pos-1_01511 FINAL SINGLE POINT ENERGY -115.606187111722 Magnitude (Debye) : 1.60127 O -0.246011 -0.335236 0.153995 H -0.788219 -0.593130 0.975751 C -0.049483 1.045003 0.085194 H 0.452217 1.382171 1.017925 H 0.567044 1.260187 -0.765689 H -1.016331 1.564090 -0.094721 Methanol-30water-NPT-pos-1_01512 FINAL SINGLE POINT ENERGY -115.607064615501 Magnitude (Debye) : 1.61140 O -0.244293 -0.328410 0.155236 H -0.816687 -0.588978 0.953623 C -0.054149 1.052453 0.090738 H 0.430055 1.402725 1.014755 H 0.581585 1.254257 -0.743024 H -1.011047 1.574315 -0.093909 Methanol-30water-NPT-pos-1_01513 FINAL SINGLE POINT ENERGY -115.609245214427 Magnitude (Debye) : 1.62761 O -0.242990 -0.322432 0.156963 H -0.835502 -0.578530 0.918915 C -0.059352 1.060222 0.096797 H 0.405243 1.426189 1.009149 H 0.602954 1.250001 -0.726666 H -1.004089 1.584953 -0.090521 Methanol-30water-NPT-pos-1_01514 FINAL SINGLE POINT ENERGY -115.610821415482 Magnitude (Debye) : 1.64530 O -0.241960 -0.317182 0.158946 H -0.847513 -0.563493 0.876684 C -0.064866 1.068202 0.102986 H 0.379859 1.452506 1.005144 H 0.629335 1.247855 -0.715446 H -0.997698 1.596455 -0.086123 Methanol-30water-NPT-pos-1_01515 FINAL SINGLE POINT ENERGY -115.610430231225 Magnitude (Debye) : 1.66108 O -0.240858 -0.312424 0.160755 H -0.858893 -0.547121 0.835280 C -0.070300 1.076315 0.108802 H 0.355807 1.481400 1.006296 H 0.657146 1.247850 -0.706212 H -0.994079 1.609199 -0.082468 Methanol-30water-NPT-pos-1_01516 FINAL SINGLE POINT ENERGY -115.609249026517 Magnitude (Debye) : 1.67413 O -0.239225 -0.307864 0.161921 H -0.877543 -0.533129 0.803652 C -0.075228 1.084547 0.113852 H 0.334121 1.511940 1.014312 H 0.682376 1.249955 -0.695473 H -0.994659 1.623156 -0.081154 Methanol-30water-NPT-pos-1_01517 FINAL SINGLE POINT ENERGY -115.608967705835 Magnitude (Debye) : 1.68534 O -0.236800 -0.303287 0.162251 H -0.908100 -0.523533 0.785962 C -0.079310 1.092970 0.117998 H 0.314666 1.542289 1.028415 H 0.701768 1.254258 -0.680643 H -0.999521 1.637625 -0.083323 Methanol-30water-NPT-pos-1_01518 FINAL SINGLE POINT ENERGY -115.608644137732 Magnitude (Debye) : 1.69535 O -0.233793 -0.298636 0.162025 H -0.947541 -0.517314 0.778485 C -0.082391 1.101713 0.121350 H 0.296443 1.569962 1.045906 H 0.713494 1.260996 -0.660613 H -1.007355 1.651261 -0.089512 Methanol-30water-NPT-pos-1_01519 FINAL SINGLE POINT ENERGY -115.607197718568 Magnitude (Debye) : 1.70447 O -0.230735 -0.293948 0.161760 H -0.987564 -0.511701 0.773441 C -0.084519 1.110898 0.124180 H 0.278175 1.592459 1.063446 H 0.717445 1.270537 -0.635890 H -1.015982 1.662412 -0.099701 Methanol-30water-NPT-pos-1_01520 FINAL SINGLE POINT ENERGY -115.605590040012 Magnitude (Debye) : 1.71404 O -0.228143 -0.289244 0.161887 H -1.020051 -0.504137 0.764303 C -0.085931 1.120575 0.126820 H 0.258793 1.607875 1.078227 H 0.715303 1.283363 -0.608503 H -1.023143 1.669598 -0.113468 Methanol-30water-NPT-pos-1_01521 FINAL SINGLE POINT ENERGY -115.605272182117 Magnitude (Debye) : 1.72636 O -0.226339 -0.284492 0.162629 H -1.039930 -0.493178 0.747792 C -0.086986 1.130690 0.129603 H 0.237670 1.615251 1.088664 H 0.710327 1.300018 -0.581662 H -1.027157 1.671882 -0.130183 Methanol-30water-NPT-pos-1_01522 FINAL SINGLE POINT ENERGY -115.606746845738 Magnitude (Debye) : 1.74294 O -0.225412 -0.279610 0.164007 H -1.045762 -0.478637 0.723687 C -0.088083 1.141081 0.132782 H 0.214682 1.614711 1.094696 H 0.706611 1.320970 -0.558974 H -1.027310 1.669071 -0.149188 Methanol-30water-NPT-pos-1_01523 FINAL SINGLE POINT ENERGY -115.609132659305 Magnitude (Debye) : 1.76345 O -0.225207 -0.274480 0.165865 H -1.039824 -0.461577 0.694308 C -0.089533 1.151509 0.136432 H 0.190188 1.607450 1.097823 H 0.707641 1.346350 -0.543129 H -1.023964 1.661734 -0.169929 Methanol-30water-NPT-pos-1_01524 FINAL SINGLE POINT ENERGY -115.610636099501 Magnitude (Debye) : 1.78572 O -0.225306 -0.268950 0.167877 H -1.028336 -0.444173 0.664231 C -0.091423 1.161704 0.140368 H 0.164926 1.595573 1.100869 H 0.714705 1.375630 -0.534574 H -1.018420 1.651093 -0.192047 Methanol-30water-NPT-pos-1_01525 FINAL SINGLE POINT ENERGY -115.610443478809 Magnitude (Debye) : 1.80653 O -0.225081 -0.262855 0.169604 H -1.020731 -0.429232 0.639521 C -0.093592 1.171425 0.144168 H 0.139786 1.581704 1.107278 H 0.726346 1.407477 -0.531186 H -1.012557 1.638788 -0.215363 Methanol-30water-NPT-pos-1_01526 FINAL SINGLE POINT ENERGY -115.609900535115 Magnitude (Debye) : 1.82241 O -0.223934 -0.256070 0.170657 H -1.025644 -0.419047 0.625218 C -0.095726 1.180503 0.147355 H 0.115433 1.568332 1.119791 H 0.739343 1.439969 -0.529256 H -1.008246 1.626547 -0.239735 Methanol-30water-NPT-pos-1_01527 FINAL SINGLE POINT ENERGY -115.609690766798 Magnitude (Debye) : 1.83041 O -0.221711 -0.248592 0.170921 H -1.044443 -0.413984 0.621877 C -0.097523 1.188873 0.149611 H 0.091975 1.557132 1.138938 H 0.750300 1.471043 -0.524964 H -1.006686 1.615816 -0.264816 Methanol-30water-NPT-pos-1_01528 FINAL SINGLE POINT ENERGY -115.608589910157 Magnitude (Debye) : 1.82880 O -0.218792 -0.240540 0.170582 H -1.069794 -0.412315 0.625332 C -0.098817 1.196572 0.150901 H 0.068936 1.548722 1.162380 H 0.756813 1.498925 -0.515448 H -1.007957 1.607514 -0.289829 Methanol-30water-NPT-pos-1_01529 FINAL SINGLE POINT ENERGY -115.606478967879 Magnitude (Debye) : 1.81764 O -0.215740 -0.232086 0.169917 H -1.091380 -0.411515 0.630111 C -0.099636 1.203696 0.151428 H 0.045558 1.542981 1.185758 H 0.758000 1.522417 -0.499303 H -1.011042 1.602001 -0.313547 Methanol-30water-NPT-pos-1_01530 FINAL SINGLE POINT ENERGY -115.604761856257 Magnitude (Debye) : 1.79953 O -0.212977 -0.223388 0.169126 H -1.101300 -0.409484 0.632202 C -0.100197 1.210348 0.151520 H 0.021185 1.539569 1.204402 H 0.754655 1.541058 -0.476695 H -1.014294 1.599247 -0.334522 Methanol-30water-NPT-pos-1_01531 FINAL SINGLE POINT ENERGY -115.604645060826 Magnitude (Debye) : 1.77917 O -0.210673 -0.214564 0.168289 H -1.095917 -0.405080 0.629814 C -0.100860 1.216599 0.151523 H -0.004533 1.538297 1.214827 H 0.749168 1.555183 -0.449244 H -1.016046 1.599054 -0.351461 Methanol-30water-NPT-pos-1_01532 FINAL SINGLE POINT ENERGY -115.605974980856 Magnitude (Debye) : 1.76179 O -0.208743 -0.205697 0.167365 H -1.076017 -0.398272 0.623308 C -0.102054 1.222475 0.151735 H -0.031616 1.539273 1.215582 H 0.745167 1.565846 -0.419645 H -1.015102 1.601236 -0.363561 Methanol-30water-NPT-pos-1_01533 FINAL SINGLE POINT ENERGY -115.607532879413 Magnitude (Debye) : 1.75136 O -0.206850 -0.196821 0.166194 H -1.046725 -0.390198 0.615150 C -0.104174 1.227970 0.152336 H -0.059826 1.542940 1.207539 H 0.746605 1.574477 -0.390911 H -1.011009 1.605727 -0.370748 Methanol-30water-NPT-pos-1_01534 FINAL SINGLE POINT ENERGY -115.608228476664 Magnitude (Debye) : 1.74943 O -0.204445 -0.187919 0.164506 H -1.016966 -0.383077 0.609759 C -0.107441 1.233081 0.153319 H -0.088770 1.550040 1.193770 H 0.756228 1.582258 -0.365263 H -1.004120 1.612622 -0.373776 Methanol-30water-NPT-pos-1_01535 FINAL SINGLE POINT ENERGY -115.608543154721 Magnitude (Debye) : 1.75462 O -0.200937 -0.178949 0.162002 H -0.996628 -0.379543 0.612231 C -0.111780 1.237853 0.154461 H -0.117995 1.561486 1.178906 H 0.774091 1.589496 -0.343256 H -0.995506 1.622173 -0.374206 Methanol-30water-NPT-pos-1_01536 FINAL SINGLE POINT ENERGY -115.609239015698 Magnitude (Debye) : 1.76338 O -0.196060 -0.169923 0.158553 H -0.990564 -0.381065 0.625157 C -0.116823 1.242383 0.155427 H -0.147067 1.578027 1.167758 H 0.797312 1.595527 -0.323810 H -0.986680 1.634705 -0.374190 Methanol-30water-NPT-pos-1_01537 FINAL SINGLE POINT ENERGY -115.609365426662 Magnitude (Debye) : 1.77071 O -0.190119 -0.160974 0.154354 H -0.994731 -0.386675 0.646161 C -0.122054 1.246825 0.155958 H -0.175571 1.599723 1.163410 H 0.821316 1.599239 -0.305094 H -0.979115 1.650436 -0.376045 Methanol-30water-NPT-pos-1_01538 FINAL SINGLE POINT ENERGY -115.608109894868 Magnitude (Debye) : 1.77121 O -0.183749 -0.152305 0.149821 H -0.999918 -0.393665 0.669556 C -0.127005 1.251384 0.156022 H -0.203039 1.625481 1.165822 H 0.841559 1.599751 -0.285476 H -0.973639 1.669203 -0.381673 Methanol-30water-NPT-pos-1_01539 FINAL SINGLE POINT ENERGY -115.606473427396 Magnitude (Debye) : 1.76170 O -0.177545 -0.144091 0.145377 H -0.997844 -0.399267 0.689754 C -0.131401 1.256315 0.155798 H -0.228907 1.653082 1.172064 H 0.854774 1.596840 -0.264064 H -0.969984 1.690233 -0.392051 Methanol-30water-NPT-pos-1_01540 FINAL SINGLE POINT ENERGY -115.605839893836 Magnitude (Debye) : 1.74341 O -0.171883 -0.136432 0.141324 H -0.983956 -0.401684 0.703110 C -0.135198 1.261897 0.155542 H -0.252591 1.679748 1.177945 H 0.859584 1.591061 -0.240849 H -0.966789 1.712105 -0.407077 Methanol-30water-NPT-pos-1_01541 FINAL SINGLE POINT ENERGY -115.606694810806 Magnitude (Debye) : 1.72170 O -0.166904 -0.129350 0.137814 H -0.957661 -0.400424 0.708309 C -0.138553 1.268376 0.155468 H -0.273659 1.702866 1.179753 H 0.856699 1.583704 -0.216649 H -0.962099 1.732988 -0.425805 Methanol-30water-NPT-pos-1_01542 FINAL SINGLE POINT ENERGY -115.608244260107 Magnitude (Debye) : 1.70389 O -0.162529 -0.122791 0.134836 H -0.921969 -0.396406 0.706438 C -0.141746 1.275908 0.155693 H -0.291985 1.720534 1.175337 H 0.848836 1.576649 -0.192925 H -0.954053 1.751034 -0.446902 Methanol-30water-NPT-pos-1_01543 FINAL SINGLE POINT ENERGY -115.609129780594 Magnitude (Debye) : 1.69655 O -0.158463 -0.116621 0.132195 H -0.883192 -0.392004 0.701142 C -0.145103 1.284529 0.156211 H -0.307836 1.731871 1.164554 H 0.840219 1.572096 -0.171469 H -0.941443 1.764767 -0.469097 Methanol-30water-NPT-pos-1_01544 FINAL SINGLE POINT ENERGY -115.609034330044 Magnitude (Debye) : 1.70272 O -0.154257 -0.110640 0.129545 H -0.849842 -0.390706 0.698204 C -0.148873 1.294136 0.156891 H -0.321901 1.737160 1.149311 H 0.835381 1.572111 -0.153893 H -0.924020 1.773369 -0.491519 Methanol-30water-NPT-pos-1_01545 FINAL SINGLE POINT ENERGY -115.609158369093 Magnitude (Debye) : 1.72007 O -0.149510 -0.104649 0.126541 H -0.829132 -0.395677 0.703013 C -0.153096 1.304507 0.157461 H -0.335255 1.737797 1.133269 H 0.837348 1.578040 -0.141012 H -0.902556 1.776811 -0.513887 Methanol-30water-NPT-pos-1_01546 FINAL SINGLE POINT ENERGY -115.609686101535 Magnitude (Debye) : 1.74169 O -0.144175 -0.098582 0.123119 H -0.822151 -0.407481 0.716363 C -0.157513 1.315335 0.157551 H -0.349199 1.735960 1.121006 H 0.846178 1.590090 -0.132446 H -0.878696 1.775827 -0.536539 Methanol-30water-NPT-pos-1_01547 FINAL SINGLE POINT ENERGY -115.609293330316 Magnitude (Debye) : 1.75911 O -0.138589 -0.092542 0.119562 H -0.823291 -0.423308 0.733327 C -0.161621 1.326299 0.156807 H -0.364963 1.733878 1.116432 H 0.859026 1.607391 -0.126756 H -0.854624 1.771720 -0.560252 Methanol-30water-NPT-pos-1_01548 FINAL SINGLE POINT ENERGY -115.607891401152 Magnitude (Debye) : 1.76575 O -0.133198 -0.086698 0.116286 H -0.824830 -0.438778 0.746895 C -0.164872 1.337140 0.155062 H -0.383299 1.732932 1.120851 H 0.871646 1.628455 -0.121999 H -0.832549 1.766006 -0.585826 Methanol-30water-NPT-pos-1_01549 FINAL SINGLE POINT ENERGY -115.606726025311 Magnitude (Debye) : 1.75927 O -0.128312 -0.081168 0.113611 H -0.821010 -0.450056 0.751684 C -0.166870 1.347720 0.152403 H -0.404204 1.733196 1.131987 H 0.880099 1.651674 -0.116320 H -0.814123 1.759977 -0.613511 Methanol-30water-NPT-pos-1_01550 FINAL SINGLE POINT ENERGY -115.606662138746 Magnitude (Debye) : 1.74195 O -0.124025 -0.075968 0.111665 H -0.809395 -0.454917 0.745368 C -0.167482 1.358011 0.149093 H -0.427003 1.733795 1.144905 H 0.881840 1.675660 -0.108339 H -0.800036 1.754383 -0.642539 Methanol-30water-NPT-pos-1_01551 FINAL SINGLE POINT ENERGY -115.607470272368 Magnitude (Debye) : 1.72003 O -0.120217 -0.071005 0.110377 H -0.790911 -0.453110 0.728847 C -0.166835 1.368039 0.145408 H -0.450712 1.733678 1.154081 H 0.876166 1.699434 -0.097327 H -0.789988 1.749381 -0.671095 Methanol-30water-NPT-pos-1_01552 FINAL SINGLE POINT ENERGY -115.608040218991 Magnitude (Debye) : 1.70210 O -0.116556 -0.066073 0.109471 H -0.769764 -0.446540 0.706171 C -0.165266 1.377818 0.141531 H -0.474439 1.732202 1.155195 H 0.864310 1.722545 -0.083233 H -0.783035 1.744767 -0.696781 Methanol-30water-NPT-pos-1_01553 FINAL SINGLE POINT ENERGY -115.607673176344 Magnitude (Debye) : 1.69595 O -0.112540 -0.060869 0.108513 H -0.752916 -0.439015 0.683926 C -0.163239 1.387292 0.137537 H -0.497661 1.729379 1.146080 H 0.849265 1.745128 -0.066593 H -0.778058 1.740288 -0.717334 Methanol-30water-NPT-pos-1_01554 FINAL SINGLE POINT ENERGY -115.607338563176 Magnitude (Debye) : 1.70486 O -0.107644 -0.055087 0.107060 H -0.747677 -0.434702 0.668813 C -0.161257 1.396314 0.133395 H -0.520384 1.725878 1.127005 H 0.835198 1.767804 -0.048322 H -0.774133 1.735887 -0.731266 Methanol-30water-NPT-pos-1_01555 FINAL SINGLE POINT ENERGY -115.607855763918 Magnitude (Debye) : 1.72671 O -0.101624 -0.048597 0.104940 H -0.756943 -0.435100 0.663317 C -0.159733 1.404656 0.128991 H -0.543222 1.722911 1.100553 H 0.826221 1.791328 -0.029393 H -0.770724 1.731809 -0.738274 Methanol-30water-NPT-pos-1_01556 FINAL SINGLE POINT ENERGY -115.608038676472 Magnitude (Debye) : 1.75604 O -0.094681 -0.041552 0.102377 H -0.776601 -0.437436 0.663726 C -0.158858 1.412086 0.124149 H -0.567329 1.722010 1.071079 H 0.824742 1.815998 -0.010489 H -0.767740 1.728612 -0.739404 Methanol-30water-NPT-pos-1_01557 FINAL SINGLE POINT ENERGY -115.607112311121 Magnitude (Debye) : 1.78573 O -0.087263 -0.034247 0.099784 H -0.798744 -0.436806 0.663402 C -0.158523 1.418441 0.118704 H -0.594050 1.724639 1.043524 H 0.830288 1.841144 0.008129 H -0.765478 1.727073 -0.736934 Methanol-30water-NPT-pos-1_01558 FINAL SINGLE POINT ENERGY -115.606067186439 Magnitude (Debye) : 1.80864 O -0.079787 -0.026928 0.097514 H -0.816308 -0.429144 0.656851 C -0.158408 1.423693 0.112618 H -0.624189 1.731649 1.021639 H 0.839769 1.865151 0.026476 H -0.764446 1.728034 -0.733954 Methanol-30water-NPT-pos-1_01559 FINAL SINGLE POINT ENERGY -115.606022482633 Magnitude (Debye) : 1.81987 O -0.072504 -0.019716 0.095750 H -0.825300 -0.412575 0.641377 C -0.158191 1.427966 0.106072 H -0.657215 1.742814 1.006434 H 0.848940 1.886005 0.044566 H -0.765029 1.732157 -0.733588 Methanol-30water-NPT-pos-1_01560 FINAL SINGLE POINT ENERGY -115.606978078357 Magnitude (Debye) : 1.81859 O -0.065468 -0.012597 0.094500 H -0.825304 -0.387586 0.617158 C -0.157728 1.431514 0.099409 H -0.691060 1.756799 0.996057 H 0.853998 1.901963 0.062239 H -0.767035 1.739654 -0.738041 Methanol-30water-NPT-pos-1_01561 FINAL SINGLE POINT ENERGY -115.607896429540 Magnitude (Debye) : 1.80891 O -0.058534 -0.005438 0.093610 H -0.819548 -0.356847 0.586896 C -0.157118 1.434667 0.092974 H -0.722764 1.771637 0.987141 H 0.852623 1.912039 0.079141 H -0.769395 1.750095 -0.747940 Methanol-30water-NPT-pos-1_01562 FINAL SINGLE POINT ENERGY -115.607905619866 Magnitude (Debye) : 1.79886 O -0.051368 0.001977 0.092810 H -0.814606 -0.324710 0.555187 C -0.156646 1.437756 0.086979 H -0.749462 1.785346 0.976439 H 0.844440 1.916251 0.094798 H -0.770266 1.762436 -0.762341 Methanol-30water-NPT-pos-1_01563 FINAL SINGLE POINT ENERGY -115.607524085926 Magnitude (Debye) : 1.79690 O -0.043570 0.009869 0.091817 H -0.818358 -0.295901 0.526881 C -0.156696 1.441038 0.081458 H -0.769152 1.796383 0.961855 H 0.831107 1.915677 0.108747 H -0.767543 1.775276 -0.779366 Methanol-30water-NPT-pos-1_01564 FINAL SINGLE POINT ENERGY -115.607665069123 Magnitude (Debye) : 1.80781 O -0.034959 0.018334 0.090513 H -0.835234 -0.273340 0.504245 C -0.157652 1.444648 0.076307 H -0.781086 1.803885 0.942836 H 0.816023 1.912333 0.120657 H -0.759465 1.787202 -0.797038 Methanol-30water-NPT-pos-1_01565 FINAL SINGLE POINT ENERGY -115.607694616903 Magnitude (Debye) : 1.83047 O -0.025819 0.027258 0.089049 H -0.862282 -0.256879 0.485364 C -0.159794 1.448606 0.071319 H -0.785909 1.807777 0.920421 H 0.803522 1.908755 0.130405 H -0.745051 1.797087 -0.813919 Methanol-30water-NPT-pos-1_01566 FINAL SINGLE POINT ENERGY -115.606842634313 Magnitude (Debye) : 1.85803 O -0.016767 0.036408 0.087713 H -0.891139 -0.244483 0.466063 C -0.163174 1.452854 0.066239 H -0.785625 1.808790 0.897087 H 0.797397 1.907248 0.138057 H -0.724285 1.804273 -0.829448 Methanol-30water-NPT-pos-1_01567 FINAL SINGLE POINT ENERGY -115.605712579990 Magnitude (Debye) : 1.88106 O -0.008429 0.045549 0.086744 H -0.913166 -0.234176 0.442808 C -0.167505 1.457330 0.060808 H -0.783300 1.808348 0.876332 H 0.799228 1.909036 0.143747 H -0.698082 1.808636 -0.844019 Methanol-30water-NPT-pos-1_01568 FINAL SINGLE POINT ENERGY -115.605341948230 Magnitude (Debye) : 1.89122 O -0.001229 0.054511 0.086251 H -0.922678 -0.224969 0.413941 C -0.172175 1.462018 0.054832 H -0.782334 1.808209 0.861743 H 0.807601 1.913896 0.147572 H -0.668104 1.810558 -0.858812 Methanol-30water-NPT-pos-1_01569 FINAL SINGLE POINT ENERGY -115.606166052711 Magnitude (Debye) : 1.88363 O 0.004669 0.063201 0.086212 H -0.917915 -0.217011 0.379635 C -0.176440 1.466976 0.048274 H -0.785299 1.809841 0.855534 H 0.818888 1.920549 0.149582 H -0.636448 1.810779 -0.875398 Methanol-30water-NPT-pos-1_01570 FINAL SINGLE POINT ENERGY -115.607576292608 Magnitude (Debye) : 1.85784 O 0.009380 0.071610 0.086515 H -0.901220 -0.211554 0.341475 C -0.179680 1.472335 0.041297 H -0.792889 1.813831 0.857223 H 0.828888 1.927442 0.149881 H -0.605233 1.810135 -0.895091 Methanol-30water-NPT-pos-1_01571 FINAL SINGLE POINT ENERGY -115.608381784601 Magnitude (Debye) : 1.81831 O 0.013288 0.079822 0.086983 H -0.878956 -0.210872 0.301935 C -0.181568 1.478271 0.034204 H -0.803801 1.819787 0.863533 H 0.834251 1.933388 0.148699 H -0.576204 1.809250 -0.918234 Methanol-30water-NPT-pos-1_01572 FINAL SINGLE POINT ENERGY -115.608325368260 Magnitude (Debye) : 1.77343 O 0.016967 0.087992 0.087440 H -0.860163 -0.217861 0.263592 C -0.182074 1.484940 0.027294 H -0.815637 1.826798 0.869693 H 0.833257 1.937889 0.146420 H -0.550517 1.808319 -0.943773 Methanol-30water-NPT-pos-1_01573 FINAL SINGLE POINT ENERGY -115.608413555199 Magnitude (Debye) : 1.73243 O 0.020912 0.096271 0.087778 H -0.852302 -0.234740 0.227973 C -0.181397 1.492411 0.020734 H -0.826034 1.834021 0.871120 H 0.826083 1.941217 0.143573 H -0.528780 1.807140 -0.969445 Methanol-30water-NPT-pos-1_01574 FINAL SINGLE POINT ENERGY -115.608777111576 Magnitude (Debye) : 1.70167 O 0.025198 0.104665 0.088006 H -0.855832 -0.260976 0.194889 C -0.179875 1.500624 0.014531 H -0.833432 1.841030 0.864588 H 0.814737 1.944365 0.140800 H -0.511255 1.805338 -0.992487 Methanol-30water-NPT-pos-1_01575 FINAL SINGLE POINT ENERGY -115.608447745359 Magnitude (Debye) : 1.68302 O 0.029453 0.112989 0.088194 H -0.863818 -0.292626 0.163246 C -0.177909 1.509392 0.008553 H -0.837401 1.847928 0.848743 H 0.802648 1.948840 0.138796 H -0.498050 1.802644 -1.010501 Methanol-30water-NPT-pos-1_01576 FINAL SINGLE POINT ENERGY -115.607498543089 Magnitude (Debye) : 1.67473 O 0.033182 0.120963 0.088392 H -0.867179 -0.324075 0.132317 C -0.175859 1.518426 0.002589 H -0.838741 1.855321 0.824229 H 0.793728 1.956239 0.138186 H -0.489203 1.799071 -1.022110 Methanol-30water-NPT-pos-1_01577 FINAL SINGLE POINT ENERGY -115.607055377504 Magnitude (Debye) : 1.67294 O 0.036052 0.128343 0.088602 H -0.859329 -0.350269 0.102113 C -0.173921 1.527408 -0.003598 H -0.839395 1.864240 0.793540 H 0.790934 1.967615 0.139336 H -0.484690 1.794979 -1.027319 Methanol-30water-NPT-pos-1_01578 FINAL SINGLE POINT ENERGY -115.607785319868 Magnitude (Debye) : 1.67275 O 0.037984 0.135002 0.088796 H -0.837808 -0.367998 0.073078 C -0.172030 1.536058 -0.010214 H -0.842113 1.875967 0.760520 H 0.794898 1.982887 0.142157 H -0.484399 1.791026 -1.027579 Methanol-30water-NPT-pos-1_01579 FINAL SINGLE POINT ENERGY -115.609131222679 Magnitude (Debye) : 1.66920 O 0.039161 0.140969 0.088948 H -0.804443 -0.376546 0.045630 C -0.169900 1.544198 -0.017353 H -0.849635 1.891660 0.729298 H 0.803618 2.000728 0.146052 H -0.488108 1.788048 -1.025529 Methanol-30water-NPT-pos-1_01580 FINAL SINGLE POINT ENERGY -115.609856679112 Magnitude (Debye) : 1.65892 O 0.040013 0.146463 0.089058 H -0.765217 -0.378109 0.019769 C -0.167207 1.551767 -0.024944 H -0.863443 1.911772 0.702777 H 0.813451 2.019051 0.150070 H -0.495441 1.786851 -1.024340 Methanol-30water-NPT-pos-1_01581 FINAL SINGLE POINT ENERGY -115.609212318621 Magnitude (Debye) : 1.64184 O 0.041162 0.151889 0.089177 H -0.729483 -0.377727 -0.005223 C -0.163810 1.558830 -0.032758 H -0.882741 1.935545 0.681537 H 0.820628 2.035734 0.153162 H -0.505742 1.787958 -1.026693 Methanol-30water-NPT-pos-1_01582 FINAL SINGLE POINT ENERGY -115.608243819729 Magnitude (Debye) : 1.62153 O 0.043219 0.157716 0.089397 H -0.706691 -0.381311 -0.030718 C -0.159856 1.565530 -0.040522 H -0.904553 1.961038 0.664039 H 0.822458 2.049196 0.154435 H -0.517918 1.791400 -1.033778 Methanol-30water-NPT-pos-1_01583 FINAL SINGLE POINT ENERGY -115.607881161658 Magnitude (Debye) : 1.60367 O 0.046412 0.164191 0.089800 H -0.700461 -0.391257 -0.057812 C -0.155752 1.572031 -0.048070 H -0.924916 1.985735 0.647877 H 0.817973 2.058719 0.153313 H -0.530369 1.796675 -1.044909 Methanol-30water-NPT-pos-1_01584 FINAL SINGLE POINT ENERGY -115.607119490143 Magnitude (Debye) : 1.59393 O 0.050433 0.171169 0.090371 H -0.705895 -0.403851 -0.086132 C -0.152057 1.578447 -0.055401 H -0.940234 2.007263 0.631011 H 0.808119 2.064577 0.149629 H -0.541175 1.802911 -1.058028 Methanol-30water-NPT-pos-1_01585 FINAL SINGLE POINT ENERGY -115.605512298305 Magnitude (Debye) : 1.59572 O 0.054710 0.178283 0.091002 H -0.713968 -0.412208 -0.113919 C -0.149358 1.584789 -0.062659 H -0.948146 2.023874 0.612413 H 0.795596 2.068001 0.143642 H -0.548473 1.809119 -1.070702 Methanol-30water-NPT-pos-1_01586 FINAL SINGLE POINT ENERGY -115.604425716208 Magnitude (Debye) : 1.60946 O 0.058745 0.185206 0.091557 H -0.716990 -0.410571 -0.139112 C -0.148150 1.590963 -0.070048 H -0.947892 2.034669 0.592236 H 0.784230 2.070880 0.135925 H -0.550844 1.814425 -1.081075 Methanol-30water-NPT-pos-1_01587 FINAL SINGLE POINT ENERGY -115.605125525731 Magnitude (Debye) : 1.63320 O 0.062261 0.191777 0.091929 H -0.710924 -0.396292 -0.160267 C -0.148702 1.596813 -0.077767 H -0.940389 2.039692 0.571765 H 0.777734 2.075118 0.127104 H -0.547585 1.818229 -1.088440 Methanol-30water-NPT-pos-1_01588 FINAL SINGLE POINT ENERGY -115.607294227666 Magnitude (Debye) : 1.66326 O 0.065221 0.198022 0.092072 H -0.695802 -0.370188 -0.177081 C -0.150928 1.602192 -0.085953 H -0.928138 2.039955 0.553267 H 0.778133 2.081792 0.117517 H -0.538824 1.820273 -1.093447 Methanol-30water-NPT-pos-1_01589 FINAL SINGLE POINT ENERGY -115.609114873565 Magnitude (Debye) : 1.69479 O 0.067839 0.204157 0.092028 H -0.675728 -0.336445 -0.190746 C -0.154343 1.607014 -0.094646 H -0.914824 2.037304 0.539645 H 0.784770 2.090639 0.107020 H -0.525494 1.820639 -1.097965 Methanol-30water-NPT-pos-1_01590 FINAL SINGLE POINT ENERGY -115.609446892979 Magnitude (Debye) : 1.72290 O 0.070542 0.210550 0.091934 H -0.658311 -0.301950 -0.204050 C -0.158191 1.611270 -0.103784 H -0.904377 2.033952 0.533686 H 0.794696 2.100282 0.095134 H -0.509153 1.819667 -1.104570 Methanol-30water-NPT-pos-1_01591 FINAL SINGLE POINT ENERGY -115.609508584144 Magnitude (Debye) : 1.74411 O 0.073803 0.217578 0.091969 H -0.651817 -0.273910 -0.220483 C -0.161722 1.615037 -0.113205 H -0.899496 2.031657 0.536842 H 0.804078 2.108990 0.081386 H -0.491644 1.817778 -1.115657 Methanol-30water-NPT-pos-1_01592 FINAL SINGLE POINT ENERGY -115.610425362839 Magnitude (Debye) : 1.75712 O 0.077784 0.225368 0.092199 H -0.659466 -0.255704 -0.241803 C -0.164453 1.618476 -0.122672 H -0.900416 2.030987 0.548144 H 0.809630 2.115410 0.065605 H -0.474693 1.815258 -1.132357 Methanol-30water-NPT-pos-1_01593 FINAL SINGLE POINT ENERGY -115.610751750493 Magnitude (Debye) : 1.76213 O 0.082135 0.233686 0.092462 H -0.676217 -0.244995 -0.266187 C -0.166263 1.621802 -0.131941 H -0.904964 2.031289 0.564192 H 0.809493 2.119006 0.048027 H -0.459622 1.812111 -1.153828 Methanol-30water-NPT-pos-1_01594 FINAL SINGLE POINT ENERGY -115.609373471527 Magnitude (Debye) : 1.76024 O 0.086242 0.242121 0.092453 H -0.692666 -0.236728 -0.289535 C -0.167318 1.625210 -0.140847 H -0.909851 2.031355 0.580335 H 0.803582 2.120190 0.029268 H -0.447304 1.808071 -1.177411 Methanol-30water-NPT-pos-1_01595 FINAL SINGLE POINT ENERGY -115.607428495159 Magnitude (Debye) : 1.75384 O 0.089575 0.250310 0.091884 H -0.700624 -0.226782 -0.308036 C -0.167931 1.628813 -0.149342 H -0.912120 2.030165 0.592163 H 0.793567 2.120273 0.010202 H -0.438329 1.802776 -1.199593 Methanol-30water-NPT-pos-1_01596 FINAL SINGLE POINT ENERGY -115.606536056795 Magnitude (Debye) : 1.74651 O 0.091855 0.258027 0.090582 H -0.695709 -0.213383 -0.319589 C -0.168449 1.632621 -0.157473 H -0.909998 2.027287 0.596509 H 0.782459 2.121196 -0.008202 H -0.433176 1.795972 -1.217177 Methanol-30water-NPT-pos-1_01597 FINAL SINGLE POINT ENERGY -115.607157381575 Magnitude (Debye) : 1.74176 O 0.093090 0.265194 0.088519 H -0.677866 -0.197216 -0.324246 C -0.169151 1.636569 -0.165334 H -0.903199 2.023002 0.591921 H 0.773717 2.125027 -0.025100 H -0.432307 1.787647 -1.228157 Methanol-30water-NPT-pos-1_01598 FINAL SINGLE POINT ENERGY -115.608223093447 Magnitude (Debye) : 1.74194 O 0.093574 0.271884 0.085827 H -0.651379 -0.181334 -0.324371 C -0.170138 1.640572 -0.173030 H -0.892943 2.018288 0.578816 H 0.769934 2.133242 -0.039997 H -0.436168 1.778087 -1.232141 Methanol-30water-NPT-pos-1_01599 FINAL SINGLE POINT ENERGY -115.608434984495 Magnitude (Debye) : 1.74748 O 0.093847 0.278312 0.082789 H -0.624239 -0.170859 -0.324482 C -0.171254 1.644568 -0.180655 H -0.881814 2.014742 0.559435 H 0.771658 2.146084 -0.052909 H -0.445151 1.767848 -1.230404 Methanol-30water-NPT-pos-1_01600 FINAL SINGLE POINT ENERGY -115.608229760759 Magnitude (Debye) : 1.75642 O 0.094513 0.284750 0.079744 H -0.605224 -0.171340 -0.329781 C -0.172108 1.648529 -0.188286 H -0.873338 2.014367 0.537479 H 0.777159 2.162406 -0.064326 H -0.459525 1.757670 -1.225592 Methanol-30water-NPT-pos-1_01601 FINAL SINGLE POINT ENERGY -115.608709522939 Magnitude (Debye) : 1.76441 O 0.095872 0.291311 0.076883 H -0.598155 -0.185128 -0.342866 C -0.172220 1.652450 -0.195972 H -0.871023 2.019084 0.517100 H 0.783317 2.180138 -0.075030 H -0.479339 1.748338 -1.221008 Methanol-30water-NPT-pos-1_01602 FINAL SINGLE POINT ENERGY -115.609155316497 Magnitude (Debye) : 1.76582 O 0.097716 0.297794 0.074102 H -0.598696 -0.208877 -0.361541 C -0.171272 1.656347 -0.203706 H -0.876872 2.029956 0.501287 H 0.786938 2.197034 -0.085860 H -0.504246 1.740517 -1.219473 Methanol-30water-NPT-pos-1_01603 FINAL SINGLE POINT ENERGY -115.608669151835 Magnitude (Debye) : 1.75617 O 0.099569 0.303819 0.071121 H -0.598302 -0.235662 -0.380825 C -0.169293 1.660272 -0.211420 H -0.890163 2.046509 0.490542 H 0.785800 2.211318 -0.097532 H -0.533292 1.734633 -1.222171 Methanol-30water-NPT-pos-1_01604 FINAL SINGLE POINT ENERGY -115.607682393389 Magnitude (Debye) : 1.73496 O 0.101033 0.309047 0.067688 H -0.589773 -0.258810 -0.396229 C -0.166700 1.664298 -0.219039 H -0.907593 2.066766 0.483007 H 0.779221 2.222096 -0.110538 H -0.564790 1.730836 -1.228188 Methanol-30water-NPT-pos-1_01605 FINAL SINGLE POINT ENERGY -115.607033529613 Magnitude (Debye) : 1.70618 O 0.101926 0.313307 0.063676 H -0.569600 -0.274006 -0.405330 C -0.164176 1.668469 -0.226542 H -0.924699 2.087968 0.475855 H 0.768201 2.229517 -0.125125 H -0.596467 1.729060 -1.235110 Methanol-30water-NPT-pos-1_01606 FINAL SINGLE POINT ENERGY -115.606983760171 Magnitude (Debye) : 1.67662 O 0.102302 0.316626 0.059115 H -0.538170 -0.279995 -0.408134 C -0.162490 1.672754 -0.233981 H -0.937398 2.107444 0.466706 H 0.755226 2.234721 -0.141317 H -0.625896 1.729105 -1.240227 Methanol-30water-NPT-pos-1_01607 FINAL SINGLE POINT ENERGY -115.606962178058 Magnitude (Debye) : 1.65382 O 0.102427 0.319242 0.054192 H -0.499495 -0.278943 -0.407186 C -0.162330 1.677052 -0.241447 H -0.942914 2.123176 0.454378 H 0.743619 2.239478 -0.159011 H -0.650985 1.730707 -1.241617 Methanol-30water-NPT-pos-1_01608 FINAL SINGLE POINT ENERGY -115.606373750539 Magnitude (Debye) : 1.64413 O 0.102745 0.321606 0.049242 H -0.460554 -0.276483 -0.407479 C -0.164146 1.681227 -0.249025 H -0.940138 2.134071 0.439093 H 0.736397 2.245474 -0.178109 H -0.670377 1.733572 -1.238767 Methanol-30water-NPT-pos-1_01609 FINAL SINGLE POINT ENERGY -115.606045837258 Magnitude (Debye) : 1.65006 O 0.103737 0.324271 0.044667 H -0.429028 -0.279981 -0.415114 C -0.168023 1.685163 -0.256763 H -0.929692 2.140076 0.422460 H 0.734979 2.253449 -0.198630 H -0.683669 1.737407 -1.232750 Methanol-30water-NPT-pos-1_01610 FINAL SINGLE POINT ENERGY -115.606777523237 Magnitude (Debye) : 1.66858 O 0.105643 0.327583 0.040702 H -0.408786 -0.293655 -0.433691 C -0.173633 1.688795 -0.264685 H -0.913839 2.142200 0.407324 H 0.738515 2.262733 -0.220697 H -0.691476 1.741943 -1.226077 Methanol-30water-NPT-pos-1_01611 FINAL SINGLE POINT ENERGY -115.607058611302 Magnitude (Debye) : 1.69253 O 0.108283 0.331413 0.037223 H -0.397051 -0.314375 -0.461244 C -0.180320 1.692072 -0.272802 H -0.896082 2.142338 0.397373 H 0.744355 2.271556 -0.244412 H -0.695291 1.746934 -1.222145 Methanol-30water-NPT-pos-1_01612 FINAL SINGLE POINT ENERGY -115.606013482806 Magnitude (Debye) : 1.71352 O 0.111246 0.335313 0.033849 H -0.387344 -0.334081 -0.491953 C -0.187311 1.694931 -0.281131 H -0.880195 2.142711 0.396210 H 0.749271 2.277865 -0.269708 H -0.697074 1.752146 -1.224232 Methanol-30water-NPT-pos-1_01613 FINAL SINGLE POINT ENERGY -115.605212340100 Magnitude (Debye) : 1.72517 O 0.114164 0.338852 0.030188 H -0.373982 -0.345172 -0.520034 C -0.193982 1.697319 -0.289678 H -0.868704 2.144879 0.405843 H 0.750609 2.280125 -0.296289 H -0.698637 1.757312 -1.234194 Methanol-30water-NPT-pos-1_01614 FINAL SINGLE POINT ENERGY -115.605982372228 Magnitude (Debye) : 1.72563 O 0.116828 0.341796 0.025978 H -0.354003 -0.343366 -0.541875 C -0.200062 1.699238 -0.298400 H -0.861694 2.148879 0.425332 H 0.746967 2.277763 -0.323646 H -0.701085 1.762089 -1.251468 Methanol-30water-NPT-pos-1_01615 FINAL SINGLE POINT ENERGY -115.607703567609 Magnitude (Debye) : 1.71787 O 0.119196 0.344146 0.021125 H -0.327276 -0.328321 -0.556665 C -0.205644 1.700759 -0.307208 H -0.857019 2.153238 0.450793 H 0.738445 2.271306 -0.351157 H -0.704708 1.766029 -1.273120 Methanol-30water-NPT-pos-1_01616 FINAL SINGLE POINT ENERGY -115.608646833484 Magnitude (Debye) : 1.70844 O 0.121376 0.346131 0.015728 H -0.296219 -0.303684 -0.566693 C -0.211041 1.701965 -0.315985 H -0.851700 2.155882 0.476845 H 0.726571 2.262285 -0.378210 H -0.709332 1.768615 -1.294940 Methanol-30water-NPT-pos-1_01617 FINAL SINGLE POINT ENERGY -115.607851719810 Magnitude (Debye) : 1.70499 O 0.123602 0.348189 0.010085 H -0.265312 -0.276770 -0.577446 C -0.216604 1.702895 -0.324618 H -0.843305 2.155103 0.498369 H 0.713919 2.252922 -0.404323 H -0.714801 1.769352 -1.312851 Methanol-30water-NPT-pos-1_01618 FINAL SINGLE POINT ENERGY -115.606713143655 Magnitude (Debye) : 1.71291 O 0.126138 0.350829 0.004610 H -0.239522 -0.256398 -0.596157 C -0.222587 1.703536 -0.333006 H -0.830635 2.150096 0.511673 H 0.703334 2.245597 -0.429208 H -0.721291 1.767878 -1.323965 Methanol-30water-NPT-pos-1_01619 FINAL SINGLE POINT ENERGY -115.607092355372 Magnitude (Debye) : 1.73286 O 0.129101 0.354326 -0.000454 H -0.221213 -0.247825 -0.627261 C -0.229037 1.703848 -0.341074 H -0.813879 2.141117 0.515062 H 0.696850 2.242137 -0.452745 H -0.729429 1.764049 -1.327098 Methanol-30water-NPT-pos-1_01620 FINAL SINGLE POINT ENERGY -115.607825909477 Magnitude (Debye) : 1.76059 O 0.132334 0.358475 -0.005301 H -0.208179 -0.248835 -0.668034 C -0.235734 1.703786 -0.348793 H -0.794535 2.129456 0.509069 H 0.694781 2.243245 -0.474878 H -0.740248 1.757968 -1.322874 Methanol-30water-NPT-pos-1_01621 FINAL SINGLE POINT ENERGY -115.607026245806 Magnitude (Debye) : 1.78836 O 0.135535 0.362767 -0.010449 H -0.195682 -0.252424 -0.710446 C -0.242206 1.703307 -0.356203 H -0.775210 2.117307 0.496490 H 0.695572 2.248383 -0.495549 H -0.755064 1.749958 -1.313470 Methanol-30water-NPT-pos-1_01622 FINAL SINGLE POINT ENERGY -115.605268519497 Magnitude (Debye) : 1.80771 O 0.138453 0.366720 -0.016411 H -0.179603 -0.252013 -0.746397 C -0.247831 1.702352 -0.363431 H -0.759208 2.107481 0.481997 H 0.696504 2.256177 -0.514723 H -0.775229 1.740471 -1.302009 Methanol-30water-NPT-pos-1_01623 FINAL SINGLE POINT ENERGY -115.604597870638 Magnitude (Debye) : 1.81255 O 0.140964 0.370046 -0.023503 H -0.157752 -0.243973 -0.770796 C -0.252036 1.700871 -0.370656 H -0.749664 2.102721 0.470825 H 0.694745 2.265020 -0.532469 H -0.801711 1.729988 -1.291520 Methanol-30water-NPT-pos-1_01624 FINAL SINGLE POINT ENERGY -115.606132594913 Magnitude (Debye) : 1.80099 O 0.143069 0.372673 -0.031788 H -0.129914 -0.228014 -0.782414 C -0.254510 1.698870 -0.378015 H -0.748269 2.104622 0.466494 H 0.688191 2.273565 -0.549022 H -0.834548 1.718931 -1.283744 Methanol-30water-NPT-pos-1_01625 FINAL SINGLE POINT ENERGY -115.608546055221 Magnitude (Debye) : 1.77597 O 0.144874 0.374751 -0.041062 H -0.097562 -0.207106 -0.784144 C -0.255358 1.696460 -0.385500 H -0.754334 2.112774 0.468908 H 0.675947 2.281041 -0.564798 H -0.872438 1.707647 -1.278437 Methanol-30water-NPT-pos-1_01626 FINAL SINGLE POINT ENERGY -115.609449583687 Magnitude (Debye) : 1.74467 O 0.146556 0.376630 -0.050856 H -0.063390 -0.187213 -0.782982 C -0.255081 1.693840 -0.392960 H -0.765075 2.124919 0.474623 H 0.658488 2.287404 -0.580390 H -0.912826 1.696452 -1.273699 Methanol-30water-NPT-pos-1_01627 FINAL SINGLE POINT ENERGY -115.608645518299 Magnitude (Debye) : 1.71581 O 0.148307 0.378762 -0.060541 H -0.030326 -0.175786 -0.788320 C -0.254420 1.691213 -0.400188 H -0.776866 2.137982 0.478980 H 0.637570 2.293344 -0.596557 H -0.952487 1.685664 -1.267065 Methanol-30water-NPT-pos-1_01628 FINAL SINGLE POINT ENERGY -115.607993906330 Magnitude (Debye) : 1.69561 O 0.150235 0.381448 -0.069652 H 0.000112 -0.177659 -0.806698 C -0.254158 1.688718 -0.407012 H -0.786438 2.149131 0.478162 H 0.615803 2.300080 -0.614168 H -0.988328 1.675606 -1.256601 Methanol-30water-NPT-pos-1_01629 FINAL SINGLE POINT ENERGY -115.607687625990 Magnitude (Debye) : 1.68504 O 0.152316 0.384573 -0.078241 H 0.028609 -0.190969 -0.836320 C -0.254944 1.686419 -0.413332 H -0.791504 2.156362 0.470224 H 0.595859 2.308866 -0.634064 H -1.018039 1.666575 -1.241560 Methanol-30water-NPT-pos-1_01630 FINAL SINGLE POINT ENERGY -115.606818185842 Magnitude (Debye) : 1.67983 O 0.154481 0.387692 -0.086767 H 0.056751 -0.208546 -0.868694 C -0.257163 1.684343 -0.419142 H -0.790961 2.158728 0.455350 H 0.579485 2.320285 -0.656812 H -1.040498 1.658776 -1.222587 Methanol-30water-NPT-pos-1_01631 FINAL SINGLE POINT ENERGY -115.605719710343 Magnitude (Debye) : 1.67387 O 0.156705 0.390331 -0.095712 H 0.085540 -0.222762 -0.894886 C -0.260853 1.682519 -0.424535 H -0.784906 2.156416 0.435781 H 0.566845 2.333692 -0.682464 H -1.055951 1.652282 -1.201652 Methanol-30water-NPT-pos-1_01632 FINAL SINGLE POINT ENERGY -115.605245857106 Magnitude (Debye) : 1.66297 O 0.159027 0.392173 -0.105357 H 0.115058 -0.228524 -0.909330 C -0.265727 1.680994 -0.429705 H -0.774569 2.150729 0.415573 H 0.556623 2.347228 -0.710459 H -1.065995 1.647003 -1.181775 Methanol-30water-NPT-pos-1_01633 FINAL SINGLE POINT ENERGY -115.605733236477 Magnitude (Debye) : 1.64618 O 0.161523 0.393099 -0.115728 H 0.144774 -0.224027 -0.910699 C -0.271269 1.679796 -0.434924 H -0.762022 2.143871 0.399971 H 0.546785 2.358422 -0.739755 H -1.073257 1.642706 -1.166457 Methanol-30water-NPT-pos-1_01634 FINAL SINGLE POINT ENERGY -115.606935010602 Magnitude (Debye) : 1.62543 O 0.164270 0.393204 -0.126606 H 0.173913 -0.210847 -0.901894 C -0.276929 1.678919 -0.440485 H -0.749496 2.138271 0.394037 H 0.535473 2.364991 -0.769093 H -1.080659 1.639098 -1.158771 Methanol-30water-NPT-pos-1_01635 FINAL SINGLE POINT ENERGY -115.608075898758 Magnitude (Debye) : 1.60529 O 0.167317 0.392798 -0.137528 H 0.201832 -0.193893 -0.889891 C -0.282344 1.678354 -0.446589 H -0.738317 2.135487 0.400550 H 0.521611 2.365480 -0.797290 H -1.090354 1.635938 -1.160257 Methanol-30water-NPT-pos-1_01636 FINAL SINGLE POINT ENERGY -115.608675171924 Magnitude (Debye) : 1.59170 O 0.170654 0.392357 -0.147872 H 0.228441 -0.180423 -0.884456 C -0.287488 1.678124 -0.453256 H -0.728203 2.135330 0.418367 H 0.505201 2.359608 -0.823491 H -1.102862 1.633129 -1.170200 Methanol-30water-NPT-pos-1_01637 FINAL SINGLE POINT ENERGY -115.609225181858 Magnitude (Debye) : 1.58919 O 0.174218 0.392299 -0.157124 H 0.254189 -0.176523 -0.893736 C -0.292649 1.678256 -0.460330 H -0.717617 2.136073 0.442758 H 0.487361 2.348381 -0.847368 H -1.117051 1.630733 -1.185821 Methanol-30water-NPT-pos-1_01638 FINAL SINGLE POINT ENERGY -115.609305309769 Magnitude (Debye) : 1.59823 O 0.177946 0.392682 -0.165252 H 0.279253 -0.182395 -0.918255 C -0.298261 1.678719 -0.467570 H -0.704834 2.135506 0.467445 H 0.470132 2.333920 -0.869195 H -1.130919 1.628881 -1.203270 Methanol-30water-NPT-pos-1_01639 FINAL SINGLE POINT ENERGY -115.607855202356 Magnitude (Debye) : 1.61474 O 0.181830 0.393185 -0.172719 H 0.302852 -0.192277 -0.950624 C -0.304714 1.679379 -0.474736 H -0.688794 2.131921 0.486728 H 0.455976 2.318946 -0.889711 H -1.142566 1.627681 -1.218779 Methanol-30water-NPT-pos-1_01640 FINAL SINGLE POINT ENERGY -115.605785897520 Magnitude (Debye) : 1.63271 O 0.185895 0.393401 -0.180122 H 0.323666 -0.199122 -0.981365 C -0.312212 1.680046 -0.481659 H -0.669403 2.124606 0.496737 H 0.446952 2.305967 -0.909723 H -1.150861 1.627151 -1.229481 Methanol-30water-NPT-pos-1_01641 FINAL SINGLE POINT ENERGY -115.605002906607 Magnitude (Debye) : 1.64803 O 0.190156 0.393055 -0.187908 H 0.340580 -0.198091 -1.003498 C -0.320681 1.680542 -0.488282 H -0.647492 2.113940 0.495957 H 0.443804 2.296408 -0.929559 H -1.155733 1.627205 -1.233826 Methanol-30water-NPT-pos-1_01642 FINAL SINGLE POINT ENERGY -115.606061883594 Magnitude (Debye) : 1.65978 O 0.194590 0.392053 -0.196291 H 0.353054 -0.187378 -1.013852 C -0.329746 1.680735 -0.494689 H -0.624635 2.101334 0.485402 H 0.445513 2.290211 -0.948748 H -1.158219 1.627653 -1.231708 Methanol-30water-NPT-pos-1_01643 FINAL SINGLE POINT ENERGY -115.607767778970 Magnitude (Debye) : 1.66908 O 0.199131 0.390482 -0.205240 H 0.361271 -0.168088 -1.013164 C -0.338793 1.680532 -0.501100 H -0.602918 2.089106 0.468576 H 0.449661 2.286169 -0.966174 H -1.160368 1.628213 -1.224405 Methanol-30water-NPT-pos-1_01644 FINAL SINGLE POINT ENERGY -115.608426282448 Magnitude (Debye) : 1.67772 O 0.203655 0.388605 -0.214479 H 0.366244 -0.144111 -1.006188 C -0.347098 1.679839 -0.507813 H -0.584589 2.080159 0.450908 H 0.453334 2.282683 -0.980607 H -1.164936 1.628538 -1.214268 Methanol-30water-NPT-pos-1_01645 FINAL SINGLE POINT ENERGY -115.607747236515 Magnitude (Debye) : 1.68711 O 0.207989 0.386833 -0.223500 H 0.369830 -0.121688 -1.001331 C -0.353998 1.678556 -0.515085 H -0.571526 2.077252 0.438126 H 0.454020 2.278468 -0.991246 H -1.174717 1.628264 -1.204008 Methanol-30water-NPT-pos-1_01646 FINAL SINGLE POINT ENERGY -115.607574135102 Magnitude (Debye) : 1.69773 O 0.211938 0.385603 -0.231737 H 0.374185 -0.107386 -1.007902 C -0.359080 1.676628 -0.522988 H -0.564671 2.081895 0.433653 H 0.450193 2.272983 -0.998049 H -1.191507 1.627087 -1.195662 Methanol-30water-NPT-pos-1_01647 FINAL SINGLE POINT ENERGY -115.608782691725 Magnitude (Debye) : 1.70938 O 0.215380 0.385128 -0.238940 H 0.380426 -0.104105 -1.030028 C -0.362300 1.674075 -0.531322 H -0.563769 2.093513 0.436693 H 0.441579 2.266590 -1.001839 H -1.215116 1.624843 -1.189695 Methanol-30water-NPT-pos-1_01648 FINAL SINGLE POINT ENERGY -115.609185897501 Magnitude (Debye) : 1.72111 O 0.218315 0.385256 -0.245410 H 0.387786 -0.108976 -1.062874 C -0.363983 1.670977 -0.539686 H -0.567647 2.109661 0.442865 H 0.429156 2.260513 -1.004229 H -1.243146 1.621514 -1.184930 Methanol-30water-NPT-pos-1_01649 FINAL SINGLE POINT ENERGY -115.607451770317 Magnitude (Debye) : 1.73023 O 0.220822 0.385650 -0.251755 H 0.394443 -0.116131 -1.096544 C -0.364698 1.667417 -0.547630 H -0.574740 2.127084 0.446684 H 0.414875 2.256566 -1.007359 H -1.271783 1.617170 -1.179347 Methanol-30water-NPT-pos-1_01650 FINAL SINGLE POINT ENERGY -115.605213724360 Magnitude (Debye) : 1.73292 O 0.222979 0.386012 -0.258518 H 0.398825 -0.120465 -1.122125 C -0.365068 1.663450 -0.554781 H -0.583503 2.142756 0.443767 H 0.400991 2.256601 -1.013418 H -1.297051 1.611882 -1.171126 Methanol-30water-NPT-pos-1_01651 FINAL SINGLE POINT ENERGY -115.604702265658 Magnitude (Debye) : 1.72631 O 0.224838 0.386176 -0.265999 H 0.400165 -0.119170 -1.134490 C -0.365590 1.659137 -0.560922 H -0.592624 2.154465 0.431866 H 0.389080 2.261703 -1.023981 H -1.315854 1.605649 -1.159335 Methanol-30water-NPT-pos-1_01652 FINAL SINGLE POINT ENERGY -115.606487225273 Magnitude (Debye) : 1.71025 O 0.226415 0.386120 -0.274229 H 0.398530 -0.111860 -1.132774 C -0.366512 1.654586 -0.566030 H -0.601103 2.161079 0.411112 H 0.379239 2.271500 -1.039454 H -1.326578 1.598368 -1.144207 Methanol-30water-NPT-pos-1_01653 FINAL SINGLE POINT ENERGY -115.608979932282 Magnitude (Debye) : 1.68791 O 0.227698 0.385954 -0.282970 H 0.394749 -0.100501 -1.120363 C -0.367807 1.649962 -0.570283 H -0.608319 2.162668 0.383936 H 0.370062 2.284075 -1.058974 H -1.329359 1.589823 -1.127128 Methanol-30water-NPT-pos-1_01654 FINAL SINGLE POINT ENERGY -115.609975013175 Magnitude (Debye) : 1.66506 O 0.228648 0.385921 -0.291725 H 0.390351 -0.089337 -1.104732 C -0.369228 1.645438 -0.574019 H -0.614083 2.160529 0.354791 H 0.359409 2.296574 -1.080828 H -1.326087 1.579685 -1.110455 Methanol-30water-NPT-pos-1_01655 FINAL SINGLE POINT ENERGY -115.609238054694 Magnitude (Debye) : 1.64752 O 0.229215 0.386338 -0.299834 H 0.387277 -0.084050 -1.095842 C -0.370418 1.641134 -0.577656 H -0.618612 2.156955 0.329423 H 0.345402 2.306151 -1.103116 H -1.320096 1.567567 -1.097124 Methanol-30water-NPT-pos-1_01656 FINAL SINGLE POINT ENERGY -115.608820435013 Magnitude (Debye) : 1.63853 O 0.229396 0.387424 -0.306782 H 0.386940 -0.088946 -1.101246 C -0.371051 1.637108 -0.581582 H -0.622296 2.154461 0.313296 H 0.327105 2.310745 -1.124313 H -1.315295 1.553121 -1.089961 Methanol-30water-NPT-pos-1_01657 FINAL SINGLE POINT ENERGY -115.609268413848 Magnitude (Debye) : 1.63811 O 0.229297 0.389086 -0.312553 H 0.389145 -0.103515 -1.120392 C -0.371000 1.633389 -0.586017 H -0.625257 2.154540 0.309396 H 0.304794 2.309540 -1.143625 H -1.314770 1.536215 -1.090744 Methanol-30water-NPT-pos-1_01658 FINAL SINGLE POINT ENERGY -115.609012566122 Magnitude (Debye) : 1.64329 O 0.229115 0.390942 -0.317599 H 0.392285 -0.122656 -1.145284 C -0.370468 1.630025 -0.590947 H -0.627021 2.156760 0.316759 H 0.279938 2.303131 -1.161155 H -1.319460 1.517133 -1.099435 Methanol-30water-NPT-pos-1_01659 FINAL SINGLE POINT ENERGY -115.607351086256 Magnitude (Debye) : 1.64865 O 0.229051 0.392546 -0.322460 H 0.394591 -0.140266 -1.166519 C -0.369967 1.627055 -0.596160 H -0.626671 2.159056 0.331033 H 0.254940 2.293383 -1.177877 H -1.327880 1.496657 -1.114118 Methanol-30water-NPT-pos-1_01660 FINAL SINGLE POINT ENERGY -115.605436451488 Magnitude (Debye) : 1.64863 O 0.229259 0.393567 -0.327506 H 0.394947 -0.151909 -1.177522 C -0.370151 1.624450 -0.601374 H -0.623321 2.158898 0.346522 H 0.232603 2.282911 -1.195312 H -1.337077 1.475940 -1.131709 Methanol-30water-NPT-pos-1_01661 FINAL SINGLE POINT ENERGY -115.604845369307 Magnitude (Debye) : 1.64021 O 0.229824 0.393835 -0.332867 H 0.393007 -0.155582 -1.175635 C -0.371594 1.622117 -0.606365 H -0.616519 2.154347 0.358121 H 0.215321 2.274164 -1.214831 H -1.344016 1.456264 -1.148943 Methanol-30water-NPT-pos-1_01662 FINAL SINGLE POINT ENERGY -115.606088420841 Magnitude (Debye) : 1.62455 O 0.230771 0.393351 -0.338443 H 0.389076 -0.151754 -1.162074 C -0.374624 1.619962 -0.611062 H -0.606388 2.144608 0.362406 H 0.204245 2.268408 -1.236784 H -1.346576 1.438793 -1.163121 Methanol-30water-NPT-pos-1_01663 FINAL SINGLE POINT ENERGY -115.607979871051 Magnitude (Debye) : 1.60718 O 0.232066 0.392288 -0.343906 H 0.384070 -0.143410 -1.141856 C -0.379256 1.617936 -0.615597 H -0.593627 2.130171 0.358097 H 0.198931 2.265216 -1.260012 H -1.344016 1.424403 -1.172526 Methanol-30water-NPT-pos-1_01664 FINAL SINGLE POINT ENERGY -115.608940954062 Magnitude (Debye) : 1.59617 O 0.233624 0.390978 -0.348732 H 0.379476 -0.135893 -1.123334 C -0.385219 1.616020 -0.620276 H -0.579432 2.112795 0.346219 H 0.197710 2.262870 -1.282162 H -1.337114 1.413563 -1.176593 Methanol-30water-NPT-pos-1_01665 FINAL SINGLE POINT ENERGY -115.608953600839 Magnitude (Debye) : 1.59782 O 0.235341 0.389802 -0.352356 H 0.376941 -0.135283 -1.115641 C -0.392040 1.614171 -0.625503 H -0.565357 2.095339 0.330012 H 0.198487 2.259303 -1.300609 H -1.328139 1.406274 -1.175943 Methanol-30water-NPT-pos-1_01666 FINAL SINGLE POINT ENERGY -115.608928511543 Magnitude (Debye) : 1.61283 O 0.237156 0.388955 -0.354514 H 0.377276 -0.144617 -1.123229 C -0.399132 1.612286 -0.631671 H -0.553049 2.081280 0.314276 H 0.199454 2.252961 -1.313359 H -1.320602 1.402064 -1.172242 Methanol-30water-NPT-pos-1_01667 FINAL SINGLE POINT ENERGY -115.608545407752 Magnitude (Debye) : 1.63658 O 0.239081 0.388275 -0.355468 H 0.379803 -0.161200 -1.142240 C -0.405924 1.610228 -0.639020 H -0.543872 2.073765 0.303729 H 0.199520 2.243284 -1.319614 H -1.318573 1.400115 -1.167752 Methanol-30water-NPT-pos-1_01668 FINAL SINGLE POINT ENERGY -115.607604582841 Magnitude (Debye) : 1.66228 O 0.241164 0.387394 -0.355810 H 0.382993 -0.178782 -1.163737 C -0.411993 1.607880 -0.647500 H -0.538567 2.074408 0.300693 H 0.198465 2.230842 -1.319968 H -1.325399 1.399559 -1.164501 Methanol-30water-NPT-pos-1_01669 FINAL SINGLE POINT ENERGY -115.606831719671 Magnitude (Debye) : 1.68393 O 0.243415 0.385981 -0.356103 H 0.385471 -0.191476 -1.179288 C -0.417197 1.605162 -0.656730 H -0.537185 2.082598 0.303727 H 0.196917 2.217193 -1.316300 H -1.342169 1.399849 -1.163349 Methanol-30water-NPT-pos-1_01670 FINAL SINGLE POINT ENERGY -115.606750192433 Magnitude (Debye) : 1.69762 O 0.245783 0.383875 -0.356711 H 0.386464 -0.195762 -1.183794 C -0.421704 1.602013 -0.666127 H -0.539296 2.095911 0.308481 H 0.196109 2.204514 -1.311382 H -1.366919 1.400931 -1.163616 Methanol-30water-NPT-pos-1_01671 FINAL SINGLE POINT ENERGY -115.607415047286 Magnitude (Debye) : 1.70170 O 0.248161 0.381104 -0.357751 H 0.385841 -0.190925 -1.176084 C -0.425887 1.598375 -0.675113 H -0.544259 2.111220 0.309913 H 0.197359 2.194960 -1.308147 H -1.395290 1.403080 -1.163607 Methanol-30water-NPT-pos-1_01672 FINAL SINGLE POINT ENERGY -115.608369847356 Magnitude (Debye) : 1.69716 O 0.250400 0.377884 -0.359091 H 0.384088 -0.179087 -1.158964 C -0.430126 1.594228 -0.683266 H -0.551394 2.125673 0.304121 H 0.201303 2.189826 -1.308754 H -1.422145 1.406528 -1.161572 Methanol-30water-NPT-pos-1_01673 FINAL SINGLE POINT ENERGY -115.608822268314 Magnitude (Debye) : 1.68812 O 0.252325 0.374603 -0.360348 H 0.382316 -0.165152 -1.139136 C -0.434643 1.589638 -0.690394 H -0.560052 2.137260 0.289223 H 0.207278 2.188902 -1.313869 H -1.443086 1.411186 -1.156444 Methanol-30water-NPT-pos-1_01674 FINAL SINGLE POINT ENERGY -115.608745515713 Magnitude (Debye) : 1.68061 O 0.253748 0.371753 -0.360975 H 0.382070 -0.155836 -1.125876 C -0.439429 1.584753 -0.696540 H -0.569657 2.145069 0.265585 H 0.213334 2.190515 -1.322678 H -1.455392 1.416534 -1.148166 Methanol-30water-NPT-pos-1_01675 FINAL SINGLE POINT ENERGY -115.609146275626 Magnitude (Debye) : 1.67958 O 0.254526 0.369723 -0.360533 H 0.384599 -0.156466 -1.126544 C -0.444274 1.579742 -0.701919 H -0.579742 2.149398 0.235750 H 0.216943 2.192215 -1.333553 H -1.458457 1.421632 -1.137711 Methanol-30water-NPT-pos-1_01676 FINAL SINGLE POINT ENERGY -115.609478041360 Magnitude (Debye) : 1.68685 O 0.254623 0.368548 -0.359049 H 0.389853 -0.167010 -1.140918 C -0.448827 1.574723 -0.706845 H -0.589968 2.151708 0.204103 H 0.215888 2.191670 -1.344900 H -1.453900 1.425200 -1.126961 Methanol-30water-NPT-pos-1_01677 FINAL SINGLE POINT ENERGY -115.608257258463 Magnitude (Debye) : 1.70108 O 0.254116 0.367915 -0.357013 H 0.396428 -0.182196 -1.161298 C -0.452671 1.569730 -0.711634 H -0.600121 2.154269 0.176007 H 0.208908 2.187308 -1.355732 H -1.445323 1.425743 -1.118421 Methanol-30water-NPT-pos-1_01678 FINAL SINGLE POINT ENERGY -115.606240497605 Magnitude (Debye) : 1.71853 O 0.253129 0.367422 -0.355017 H 0.402510 -0.195551 -1.178257 C -0.455424 1.564728 -0.716482 H -0.610010 2.159261 0.156201 H 0.195992 2.178631 -1.365927 H -1.437434 1.421759 -1.114682 Methanol-30water-NPT-pos-1_01679 FINAL SINGLE POINT ENERGY -115.605456358263 Magnitude (Debye) : 1.73413 O 0.251778 0.366769 -0.353482 H 0.406670 -0.202478 -1.185044 C -0.456882 1.559678 -0.721362 H -0.619296 2.167540 0.146901 H 0.178380 2.166256 -1.376250 H -1.434368 1.412062 -1.117590 Methanol-30water-NPT-pos-1_01680 FINAL SINGLE POINT ENERGY -115.606623088146 Magnitude (Debye) : 1.74268 O 0.250149 0.365823 -0.352579 H 0.408156 -0.201149 -1.178875 C -0.457169 1.554582 -0.726030 H -0.627391 2.177921 0.146878 H 0.158320 2.151745 -1.388188 H -1.437766 1.396133 -1.127418 Methanol-30water-NPT-pos-1_01681 FINAL SINGLE POINT ENERGY -115.608622830073 Magnitude (Debye) : 1.74018 O 0.248285 0.364629 -0.352224 H 0.406975 -0.192560 -1.161021 C -0.456748 1.549457 -0.730145 H -0.633572 2.187669 0.152291 H 0.138514 2.137141 -1.403534 H -1.445981 1.374320 -1.142604 Methanol-30water-NPT-pos-1_01682 FINAL SINGLE POINT ENERGY -115.609771925603 Magnitude (Debye) : 1.72602 O 0.246185 0.363407 -0.352084 H 0.403954 -0.180493 -1.136749 C -0.456243 1.544315 -0.733438 H -0.637226 2.193736 0.158488 H 0.121284 2.124200 -1.423615 H -1.455118 1.347753 -1.160324 Methanol-30water-NPT-pos-1_01683 FINAL SINGLE POINT ENERGY -115.609535135545 Magnitude (Debye) : 1.70425 O 0.243809 0.362522 -0.351620 H 0.400692 -0.171072 -1.114631 C -0.456200 1.539164 -0.735834 H -0.638048 2.193850 0.161547 H 0.107778 2.113590 -1.448435 H -1.460935 1.318042 -1.177452 Methanol-30water-NPT-pos-1_01684 FINAL SINGLE POINT ENERGY -115.609277390342 Magnitude (Debye) : 1.68219 O 0.241123 0.362345 -0.350279 H 0.398958 -0.170628 -1.103467 C -0.456943 1.534024 -0.737496 H -0.636133 2.187080 0.159107 H 0.097707 2.104601 -1.476254 H -1.460346 1.286965 -1.191348 Methanol-30water-NPT-pos-1_01685 FINAL SINGLE POINT ENERGY -115.609844279029 Magnitude (Debye) : 1.66685 O 0.238177 0.362992 -0.347850 H 0.399414 -0.181601 -1.106530 C -0.458545 1.528898 -0.738794 H -0.631989 2.174034 0.150712 H 0.089820 2.095606 -1.504051 H -1.452124 1.256202 -1.200288 Methanol-30water-NPT-pos-1_01686 FINAL SINGLE POINT ENERGY -115.609756541029 Magnitude (Debye) : 1.66172 O 0.235156 0.364179 -0.344635 H 0.400920 -0.200410 -1.118789 C -0.460886 1.523731 -0.740214 H -0.626513 2.156823 0.137872 H 0.082685 2.084886 -1.528526 H -1.437076 1.227133 -1.203631 Methanol-30water-NPT-pos-1_01687 FINAL SINGLE POINT ENERGY -115.608109757492 Magnitude (Debye) : 1.66585 O 0.232315 0.365400 -0.341182 H 0.401404 -0.220304 -1.131076 C -0.463714 1.518384 -0.742251 H -0.620879 2.138792 0.123800 H 0.075320 2.071302 -1.547060 H -1.417933 1.200645 -1.201831 Methanol-30water-NPT-pos-1_01688 FINAL SINGLE POINT ENERGY -115.606086947663 Magnitude (Debye) : 1.67517 O 0.229895 0.366181 -0.337953 H 0.399102 -0.235309 -1.135518 C -0.466703 1.512665 -0.745282 H -0.616330 2.123807 0.112530 H 0.067493 2.054624 -1.558322 H -1.398982 1.177006 -1.196306 Methanol-30water-NPT-pos-1_01689 FINAL SINGLE POINT ENERGY -115.605415645532 Magnitude (Debye) : 1.68436 O 0.228075 0.366208 -0.335173 H 0.393124 -0.242125 -1.127924 C -0.469541 1.506415 -0.749438 H -0.613850 2.115006 0.107276 H 0.059773 2.035589 -1.562520 H -1.385276 1.155924 -1.189061 Methanol-30water-NPT-pos-1_01690 FINAL SINGLE POINT ENERGY -115.606495036634 Magnitude (Debye) : 1.68838 O 0.226953 0.365374 -0.332814 H 0.383548 -0.240616 -1.108216 C -0.472046 1.499587 -0.754510 H -0.613872 2.113493 0.108657 H 0.053399 2.015775 -1.561363 H -1.381241 1.136926 -1.181986 Methanol-30water-NPT-pos-1_01691 FINAL SINGLE POINT ENERGY -115.607923572873 Magnitude (Debye) : 1.68411 O 0.226534 0.363802 -0.330600 H 0.371392 -0.234000 -1.080483 C -0.474265 1.492234 -0.759997 H -0.616232 2.117967 0.114213 H 0.049967 1.997265 -1.557691 H -1.388972 1.119997 -1.176057 Methanol-30water-NPT-pos-1_01692 FINAL SINGLE POINT ENERGY -115.608113116781 Magnitude (Debye) : 1.67205 O 0.226734 0.361847 -0.328036 H 0.358447 -0.228695 -1.052582 C -0.476487 1.484433 -0.765307 H -0.620375 2.125600 0.119675 H 0.050901 1.982089 -1.554674 H -1.407264 1.106006 -1.170971 Methanol-30water-NPT-pos-1_01693 FINAL SINGLE POINT ENERGY -115.607730851586 Magnitude (Debye) : 1.65656 O 0.227418 0.359981 -0.324563 H 0.346634 -0.232462 -1.033648 C -0.479119 1.476252 -0.769969 H -0.625610 2.133339 0.120827 H 0.056757 1.971488 -1.554656 H -1.432156 1.096486 -1.165543 Methanol-30water-NPT-pos-1_01694 FINAL SINGLE POINT ENERGY -115.608248558421 Magnitude (Debye) : 1.64329 O 0.228479 0.358493 -0.319905 H 0.336867 -0.249691 -1.028459 C -0.482492 1.467782 -0.773769 H -0.631282 2.138839 0.114812 H 0.066700 1.965357 -1.558206 H -1.458565 1.092939 -1.158485 Methanol-30water-NPT-pos-1_01695 FINAL SINGLE POINT ENERGY -115.608837913823 Magnitude (Debye) : 1.63557 O 0.229885 0.357238 -0.314324 H 0.328502 -0.277525 -1.033334 C -0.486747 1.459154 -0.776754 H -0.636846 2.140892 0.100665 H 0.078551 1.962248 -1.564057 H -1.481888 1.096179 -1.149017 Methanol-30water-NPT-pos-1_01696 FINAL SINGLE POINT ENERGY -115.608287056991 Magnitude (Debye) : 1.63364 O 0.231631 0.355776 -0.308407 H 0.320193 -0.308157 -1.039375 C -0.491806 1.450513 -0.779145 H -0.641912 2.139569 0.079395 H 0.089458 1.959948 -1.569957 H -1.498997 1.105977 -1.137106 Methanol-30water-NPT-pos-1_01697 FINAL SINGLE POINT ENERGY -115.607311472853 Magnitude (Debye) : 1.63656 O 0.233688 0.353677 -0.302699 H 0.310898 -0.333962 -1.038403 C -0.497420 1.441965 -0.781232 H -0.646258 2.136220 0.053806 H 0.096758 1.956225 -1.573789 H -1.508702 1.121016 -1.123487 Methanol-30water-NPT-pos-1_01698 FINAL SINGLE POINT ENERGY -115.607058620466 Magnitude (Debye) : 1.64345 O 0.235985 0.350697 -0.297521 H 0.300201 -0.350359 -1.025880 C -0.503222 1.433553 -0.783278 H -0.649791 2.133241 0.028007 H 0.098625 1.949405 -1.574346 H -1.511904 1.139020 -1.109544 Methanol-30water-NPT-pos-1_01699 FINAL SINGLE POINT ENERGY -115.607766089554 Magnitude (Debye) : 1.65320 O 0.238421 0.346819 -0.292937 H 0.288199 -0.356537 -1.001342 C -0.508779 1.425279 -0.785436 H -0.652435 2.133378 0.006418 H 0.094387 1.938679 -1.571681 H -1.511425 1.157073 -1.097081 Methanol-30water-NPT-pos-1_01700 FINAL SINGLE POINT ENERGY -115.608608518592 Magnitude (Debye) : 1.66418 O 0.240880 0.342268 -0.288769 H 0.275326 -0.355611 -0.968219 C -0.513680 1.417150 -0.787665 H -0.653973 2.138549 -0.007688 H 0.084593 1.924202 -1.567138 H -1.511290 1.172107 -1.087919 Methanol-30water-NPT-pos-1_01701 FINAL SINGLE POINT ENERGY -115.608580659257 Magnitude (Debye) : 1.67471 O 0.243242 0.337506 -0.284623 H 0.262133 -0.354450 -0.933315 C -0.517652 1.409235 -0.789686 H -0.653959 2.148716 -0.013424 H 0.070875 1.907032 -1.563159 H -1.515255 1.181542 -1.083301 Methanol-30water-NPT-pos-1_01702 FINAL SINGLE POINT ENERGY -115.608031131751 Magnitude (Debye) : 1.68341 O 0.245410 0.333127 -0.280018 H 0.248968 -0.361844 -0.904764 C -0.520676 1.401646 -0.791059 H -0.651823 2.161693 -0.012442 H 0.055569 1.888842 -1.562815 H -1.524995 1.183849 -1.083335 Methanol-30water-NPT-pos-1_01703 FINAL SINGLE POINT ENERGY -115.608188320133 Magnitude (Debye) : 1.68932 O 0.247322 0.329547 -0.274676 H 0.235728 -0.383517 -0.887445 C -0.522989 1.394497 -0.791352 H -0.647098 2.174059 -0.007918 H 0.041010 1.871356 -1.568962 H -1.539166 1.178755 -1.086835 Methanol-30water-NPT-pos-1_01704 FINAL SINGLE POINT ENERGY -115.608421316412 Magnitude (Debye) : 1.69165 O 0.248947 0.326693 -0.268760 H 0.222081 -0.417231 -0.879230 C -0.524941 1.387869 -0.790310 H -0.639602 2.182448 -0.003232 H 0.028648 1.855590 -1.583090 H -1.554131 1.167011 -1.091722 Methanol-30water-NPT-pos-1_01705 FINAL SINGLE POINT ENERGY -115.607640611722 Magnitude (Debye) : 1.68968 O 0.250250 0.324102 -0.262729 H 0.207921 -0.454445 -0.873211 C -0.526803 1.381809 -0.787946 H -0.629482 2.184498 -0.001019 H 0.018488 1.841318 -1.604445 H -1.565664 1.149957 -1.095697 Methanol-30water-NPT-pos-1_01706 FINAL SINGLE POINT ENERGY -115.606548140001 Magnitude (Debye) : 1.68372 O 0.251200 0.321267 -0.257026 H 0.193456 -0.486078 -0.862728 C -0.528664 1.376317 -0.784526 H -0.617173 2.179347 -0.002683 H 0.009300 1.827200 -1.630136 H -1.570453 1.129134 -1.096790 Methanol-30water-NPT-pos-1_01707 FINAL SINGLE POINT ENERGY -115.606469464193 Magnitude (Debye) : 1.67607 O 0.251775 0.317857 -0.251908 H 0.179016 -0.506140 -0.843961 C -0.530443 1.371308 -0.780476 H -0.603323 2.167813 -0.008189 H -0.000578 1.811476 -1.656180 H -1.566913 1.106004 -1.093672 Methanol-30water-NPT-pos-1_01708 FINAL SINGLE POINT ENERGY -115.607719542447 Magnitude (Debye) : 1.67022 O 0.251986 0.313770 -0.247422 H 0.164842 -0.512726 -0.816281 C -0.531936 1.366588 -0.776280 H -0.588702 2.152358 -0.016073 H -0.012461 1.792693 -1.678771 H -1.555483 1.081777 -1.085765 Methanol-30water-NPT-pos-1_01709 FINAL SINGLE POINT ENERGY -115.609264068951 Magnitude (Debye) : 1.66900 O 0.251887 0.309147 -0.243419 H 0.150872 -0.508242 -0.781982 C -0.532873 1.361874 -0.772386 H -0.574091 2.136722 -0.023743 H -0.026915 1.770150 -1.695185 H -1.538603 1.057277 -1.073224 Methanol-30water-NPT-pos-1_01710 FINAL SINGLE POINT ENERGY -115.609678538744 Magnitude (Debye) : 1.67326 O 0.251588 0.304368 -0.239577 H 0.136534 -0.499398 -0.745952 C -0.532956 1.356859 -0.769118 H -0.560159 2.125021 -0.028292 H -0.043667 1.744043 -1.704251 H -1.520353 1.032894 -1.056787 Methanol-30water-NPT-pos-1_01711 FINAL SINGLE POINT ENERGY -115.609068030064 Magnitude (Debye) : 1.68165 O 0.251259 0.299985 -0.235475 H 0.120669 -0.495896 -0.714524 C -0.531935 1.351322 -0.766575 H -0.547381 2.120291 -0.027818 H -0.061679 1.715427 -1.706533 H -1.505569 1.008718 -1.037448 Methanol-30water-NPT-pos-1_01712 FINAL SINGLE POINT ENERGY -115.608892250969 Magnitude (Debye) : 1.69119 O 0.251090 0.296440 -0.230778 H 0.102016 -0.505834 -0.692517 C -0.529711 1.345196 -0.764568 H -0.536031 2.123192 -0.022576 H -0.079310 1.686051 -1.704306 H -1.498343 0.984971 -1.015982 Methanol-30water-NPT-pos-1_01713 FINAL SINGLE POINT ENERGY -115.608994485906 Magnitude (Debye) : 1.69858 O 0.251214 0.293688 -0.225452 H 0.080353 -0.529513 -0.679878 C -0.526431 1.338549 -0.762682 H -0.526230 2.131846 -0.015029 H -0.094628 1.658022 -1.701163 H -1.500395 0.962578 -0.992569 Methanol-30water-NPT-pos-1_01714 FINAL SINGLE POINT ENERGY -115.607897975621 Magnitude (Debye) : 1.70100 O 0.251650 0.291181 -0.219736 H 0.057080 -0.559073 -0.672107 C -0.522480 1.331485 -0.760426 H -0.517960 2.142911 -0.008725 H -0.105937 1.633275 -1.701014 H -1.510407 0.943413 -0.966834 Methanol-30water-NPT-pos-1_01715 FINAL SINGLE POINT ENERGY -115.605992595466 Magnitude (Debye) : 1.69688 O 0.252346 0.288246 -0.213924 H 0.034479 -0.584514 -0.663898 C -0.518348 1.324101 -0.757433 H -0.511028 2.153006 -0.006936 H -0.112434 1.612958 -1.706514 H -1.524809 0.929900 -0.938311 Methanol-30water-NPT-pos-1_01716 FINAL SINGLE POINT ENERGY -115.604994509564 Magnitude (Debye) : 1.68674 O 0.253238 0.284391 -0.208211 H 0.014642 -0.598654 -0.651681 C -0.514454 1.316496 -0.753588 H -0.505033 2.159691 -0.011769 H -0.114637 1.597046 -1.717734 H -1.539359 0.924235 -0.906926 Methanol-30water-NPT-pos-1_01717 FINAL SINGLE POINT ENERGY -115.605815867065 Magnitude (Debye) : 1.67317 O 0.254289 0.279402 -0.202661 H -0.001129 -0.598715 -0.634220 C -0.511048 1.308790 -0.749054 H -0.499362 2.161926 -0.023824 H -0.114221 1.584459 -1.732117 H -1.550518 0.927722 -0.873218 Methanol-30water-NPT-pos-1_01718 FINAL SINGLE POINT ENERGY -115.607775112692 Magnitude (Debye) : 1.66025 O 0.255509 0.273344 -0.197213 H -0.012637 -0.586426 -0.612471 C -0.508199 1.301109 -0.744172 H -0.493200 2.160201 -0.042174 H -0.113352 1.573566 -1.745755 H -1.556261 0.940422 -0.838260 Methanol-30water-NPT-pos-1_01719 FINAL SINGLE POINT ENERGY -115.609202523586 Magnitude (Debye) : 1.65303 O 0.256977 0.266558 -0.191696 H -0.021049 -0.567891 -0.589330 C -0.505829 1.293558 -0.739339 H -0.485562 2.156466 -0.064566 H -0.114009 1.562724 -1.754986 H -1.556440 0.961118 -0.803444 Methanol-30water-NPT-pos-1_01720 FINAL SINGLE POINT ENERGY -115.609181676897 Magnitude (Debye) : 1.65599 O 0.258845 0.259599 -0.185857 H -0.028891 -0.552663 -0.569094 C -0.503749 1.286210 -0.734905 H -0.475319 2.153739 -0.087884 H -0.117559 1.550631 -1.757508 H -1.552789 0.987524 -0.770209 Methanol-30water-NPT-pos-1_01721 FINAL SINGLE POINT ENERGY -115.608811858170 Magnitude (Debye) : 1.67055 O 0.261275 0.253024 -0.179463 H -0.039057 -0.550154 -0.555792 C -0.501713 1.279128 -0.731085 H -0.461278 2.155210 -0.108963 H -0.124594 1.536491 -1.752903 H -1.548485 1.016742 -0.739742 Methanol-30water-NPT-pos-1_01722 FINAL SINGLE POINT ENERGY -115.609054603694 Magnitude (Debye) : 1.69376 O 0.264300 0.247015 -0.172469 H -0.052583 -0.563558 -0.550519 C -0.499488 1.272415 -0.727890 H -0.442342 2.162865 -0.125628 H -0.134902 1.520065 -1.742776 H -1.547067 1.045909 -0.712742 Methanol-30water-NPT-pos-1_01723 FINAL SINGLE POINT ENERGY -115.608836701327 Magnitude (Debye) : 1.71958 O 0.267743 0.241232 -0.165077 H -0.067374 -0.587375 -0.550479 C -0.496961 1.266243 -0.725077 H -0.417771 2.176347 -0.137409 H -0.147559 1.501619 -1.730567 H -1.550862 1.072835 -0.689328 Methanol-30water-NPT-pos-1_01724 FINAL SINGLE POINT ENERGY -115.607475376050 Magnitude (Debye) : 1.74142 O 0.271306 0.235104 -0.157598 H -0.079698 -0.612057 -0.551184 C -0.494188 1.260843 -0.722198 H -0.387423 2.192912 -0.145457 H -0.161179 1.481752 -1.720889 H -1.559722 1.096313 -0.669165 Methanol-30water-NPT-pos-1_01725 FINAL SINGLE POINT ENERGY -115.606045867860 Magnitude (Debye) : 1.75439 O 0.274709 0.228180 -0.150300 H -0.086359 -0.629592 -0.548973 C -0.491350 1.256448 -0.718744 H -0.351832 2.208533 -0.151788 H -0.174406 1.461067 -1.718161 H -1.571033 1.115995 -0.651694 Methanol-30water-NPT-pos-1_01726 FINAL SINGLE POINT ENERGY -115.606011843360 Magnitude (Debye) : 1.75668 O 0.277752 0.220264 -0.143342 H -0.085732 -0.635850 -0.542007 C -0.488618 1.253250 -0.714364 H -0.312075 2.219303 -0.158457 H -0.186517 1.439783 -1.724725 H -1.580925 1.132030 -0.636312 Methanol-30water-NPT-pos-1_01727 FINAL SINGLE POINT ENERGY -115.607503087446 Magnitude (Debye) : 1.75012 O 0.280345 0.211439 -0.136764 H -0.077983 -0.630946 -0.530395 C -0.486028 1.251369 -0.709015 H -0.269535 2.222442 -0.167029 H -0.197740 1.417587 -1.739553 H -1.585795 1.144769 -0.622425 Methanol-30water-NPT-pos-1_01728 FINAL SINGLE POINT ENERGY -115.609207915689 Magnitude (Debye) : 1.73993 O 0.282517 0.202048 -0.130493 H -0.065089 -0.619186 -0.516149 C -0.483454 1.250812 -0.702961 H -0.225631 2.216818 -0.178320 H -0.209002 1.393882 -1.758635 H -1.583409 1.154597 -0.609415 Methanol-30water-NPT-pos-1_01729 FINAL SINGLE POINT ENERGY -115.609770571357 Magnitude (Debye) : 1.73318 O 0.284412 0.192665 -0.124349 H -0.050629 -0.608588 -0.502949 C -0.480638 1.251433 -0.696647 H -0.181573 2.203153 -0.192312 H -0.221343 1.368229 -1.776741 H -1.573457 1.161878 -0.596586 Methanol-30water-NPT-pos-1_01730 FINAL SINGLE POINT ENERGY -115.609538944925 Magnitude (Debye) : 1.73549 O 0.286223 0.183931 -0.118114 H -0.038693 -0.608384 -0.495049 C -0.477247 1.252916 -0.690551 H -0.138130 2.183985 -0.208187 H -0.235449 1.340626 -1.789256 H -1.557665 1.166962 -0.583106 Methanol-30water-NPT-pos-1_01731 FINAL SINGLE POINT ENERGY -115.609529549551 Magnitude (Debye) : 1.74793 O 0.288058 0.176215 -0.111682 H -0.031592 -0.623517 -0.494783 C -0.472937 1.254808 -0.685092 H -0.095492 2.163259 -0.224522 H -0.251469 1.311546 -1.793288 H -1.539443 1.170234 -0.567993 Methanol-30water-NPT-pos-1_01732 FINAL SINGLE POINT ENERGY -115.609249340864 Magnitude (Debye) : 1.76706 O 0.289831 0.169346 -0.105174 H -0.028266 -0.650458 -0.500594 C -0.467417 1.256594 -0.680546 H -0.053372 2.145388 -0.239731 H -0.269037 1.281805 -1.788121 H -1.522901 1.172194 -0.550159 Methanol-30water-NPT-pos-1_01733 FINAL SINGLE POINT ENERGY -115.608121263797 Magnitude (Debye) : 1.78700 O 0.291346 0.162797 -0.098865 H -0.025560 -0.679969 -0.508253 C -0.460524 1.257813 -0.676977 H -0.011489 2.133824 -0.252708 H -0.287392 1.252368 -1.775273 H -1.511281 1.173570 -0.528584 Methanol-30water-NPT-pos-1_01734 FINAL SINGLE POINT ENERGY -115.606847975794 Magnitude (Debye) : 1.80163 O 0.292432 0.156049 -0.093012 H -0.020554 -0.702984 -0.513591 C -0.452270 1.258175 -0.674177 H 0.029759 2.129780 -0.263374 H -0.305568 1.224156 -1.758276 H -1.505410 1.175383 -0.502592 Methanol-30water-NPT-pos-1_01735 FINAL SINGLE POINT ENERGY -115.606273553905 Magnitude (Debye) : 1.80631 O 0.293014 0.148805 -0.087758 H -0.011727 -0.713942 -0.514090 C -0.442826 1.257592 -0.671692 H 0.068970 2.131958 -0.272717 H -0.322623 1.197887 -1.742009 H -1.503246 1.178889 -0.472124 Methanol-30water-NPT-pos-1_01736 FINAL SINGLE POINT ENERGY -115.606625178584 Magnitude (Debye) : 1.79915 O 0.293122 0.141037 -0.083109 H 0.000874 -0.711683 -0.509322 C -0.432445 1.256133 -0.668963 H 0.104096 2.137445 -0.282317 H -0.337908 1.174019 -1.731314 H -1.500859 1.185348 -0.437824 Methanol-30water-NPT-pos-1_01737 FINAL SINGLE POINT ENERGY -115.607409855566 Magnitude (Debye) : 1.78152 O 0.292881 0.132994 -0.078941 H 0.015735 -0.699562 -0.501024 C -0.421382 1.253932 -0.665556 H 0.133197 2.143033 -0.293712 H -0.351244 1.152858 -1.729056 H -1.494095 1.195746 -0.400894 Methanol-30water-NPT-pos-1_01738 FINAL SINGLE POINT ENERGY -115.607810424540 Magnitude (Debye) : 1.75762 O 0.292503 0.125179 -0.075008 H 0.030100 -0.685126 -0.492975 C -0.409838 1.251105 -0.661327 H 0.155107 2.146248 -0.307957 H -0.362887 1.134758 -1.734716 H -1.479951 1.210599 -0.362798 Methanol-30water-NPT-pos-1_01739 FINAL SINGLE POINT ENERGY -115.607979693522 Magnitude (Debye) : 1.73303 O 0.292239 0.118215 -0.071004 H 0.040744 -0.678025 -0.490030 C -0.397954 1.247707 -0.656450 H 0.169817 2.145868 -0.325435 H -0.373279 1.120207 -1.744696 H -1.457315 1.229914 -0.324935 Methanol-30water-NPT-pos-1_01740 FINAL SINGLE POINT ENERGY -115.608769039621 Magnitude (Debye) : 1.71270 O 0.292274 0.112512 -0.066726 H 0.045642 -0.684691 -0.495492 C -0.385830 1.243728 -0.651288 H 0.178589 2.142087 -0.345846 H -0.382820 1.109695 -1.754088 H -1.427159 1.253252 -0.288367 Methanol-30water-NPT-pos-1_01741 FINAL SINGLE POINT ENERGY -115.609417297426 Magnitude (Debye) : 1.69968 O 0.292641 0.107944 -0.062234 H 0.045397 -0.703212 -0.508394 C -0.373537 1.239116 -0.646255 H 0.183847 2.136384 -0.368332 H -0.391800 1.103482 -1.758549 H -1.392282 1.279883 -0.253636 Methanol-30water-NPT-pos-1_01742 FINAL SINGLE POINT ENERGY -115.608734825574 Magnitude (Debye) : 1.69453 O 0.293257 0.103949 -0.057807 H 0.042577 -0.724987 -0.524144 C -0.361140 1.233810 -0.641693 H 0.188803 2.131067 -0.391733 H -0.400451 1.101418 -1.755432 H -1.356576 1.308956 -0.220774 Methanol-30water-NPT-pos-1_01743 FINAL SINGLE POINT ENERGY -115.607399350339 Magnitude (Debye) : 1.69554 O 0.294031 0.099912 -0.053745 H 0.039868 -0.740824 -0.537639 C -0.348707 1.227807 -0.637785 H 0.196774 2.128400 -0.414917 H -0.409050 1.102879 -1.744247 H -1.323835 1.339624 -0.189543 Methanol-30water-NPT-pos-1_01744 FINAL SINGLE POINT ENERGY -115.606830894844 Magnitude (Debye) : 1.69960 O 0.294920 0.095410 -0.050238 H 0.038984 -0.744895 -0.545432 C -0.336339 1.221251 -0.634480 H 0.210313 2.129471 -0.437091 H -0.418001 1.106795 -1.726709 H -1.296447 1.371052 -0.159891 Methanol-30water-NPT-pos-1_01745 FINAL SINGLE POINT ENERGY -115.607275433234 Magnitude (Debye) : 1.70321 O 0.295941 0.090284 -0.047324 H 0.040437 -0.735838 -0.546440 C -0.324156 1.214494 -0.631478 H 0.230541 2.133411 -0.457921 H -0.427876 1.111782 -1.706463 H -1.274619 1.402322 -0.132326 Methanol-30water-NPT-pos-1_01746 FINAL SINGLE POINT ENERGY -115.607722285223 Magnitude (Debye) : 1.70371 O 0.297161 0.084651 -0.044891 H 0.043532 -0.716809 -0.542088 C -0.312281 1.208065 -0.628307 H 0.257084 2.137594 -0.477405 H -0.439382 1.116367 -1.688246 H -1.256656 1.432366 -0.107915 Methanol-30water-NPT-pos-1_01747 FINAL SINGLE POINT ENERGY -115.607281545683 Magnitude (Debye) : 1.70085 O 0.298702 0.078881 -0.042686 H 0.046414 -0.695103 -0.536237 C -0.300797 1.202547 -0.624505 H 0.288543 2.138647 -0.495676 H -0.453183 1.119266 -1.676286 H -1.239998 1.460061 -0.087887 Methanol-30water-NPT-pos-1_01748 FINAL SINGLE POINT ENERGY -115.606550058626 Magnitude (Debye) : 1.69724 O 0.300711 0.073497 -0.040375 H 0.046493 -0.680268 -0.534225 C -0.289743 1.198436 -0.619837 H 0.323129 2.133583 -0.512856 H -0.469575 1.119631 -1.672360 H -1.222309 1.484437 -0.073133 Methanol-30water-NPT-pos-1_01749 FINAL SINGLE POINT ENERGY -115.606872649771 Magnitude (Debye) : 1.69647 O 0.303278 0.068871 -0.037721 H 0.041821 -0.679314 -0.540010 C -0.279123 1.196050 -0.614404 H 0.359152 2.120554 -0.529026 H -0.488161 1.117132 -1.674842 H -1.202197 1.504902 -0.063850 Methanol-30water-NPT-pos-1_01750 FINAL SINGLE POINT ENERGY -115.607748924467 Magnitude (Debye) : 1.70031 O 0.306342 0.064918 -0.034782 H 0.032787 -0.691671 -0.552860 C -0.268921 1.195490 -0.608589 H 0.395323 2.099177 -0.544252 H -0.507823 1.111879 -1.679600 H -1.179501 1.521405 -0.059406 Methanol-30water-NPT-pos-1_01751 FINAL SINGLE POINT ENERGY -115.607689821667 Magnitude (Debye) : 1.70808 O 0.309691 0.061146 -0.031885 H 0.022029 -0.710059 -0.567678 C -0.259092 1.196643 -0.602897 H 0.430939 2.070572 -0.558607 H -0.527029 1.104278 -1.681924 H -1.155252 1.534497 -0.058357 Methanol-30water-NPT-pos-1_01752 FINAL SINGLE POINT ENERGY -115.606837903674 Magnitude (Debye) : 1.71864 O 0.313073 0.056998 -0.029398 H 0.012677 -0.725991 -0.578553 C -0.249560 1.199206 -0.597801 H 0.465970 2.037191 -0.572202 H -0.544254 1.094884 -1.678147 H -1.131357 1.545300 -0.058621 Methanol-30water-NPT-pos-1_01753 FINAL SINGLE POINT ENERGY -115.606493607163 Magnitude (Debye) : 1.73158 O 0.316284 0.052095 -0.027560 H 0.006998 -0.733688 -0.581452 C -0.240236 1.202749 -0.593645 H 0.500969 2.002387 -0.585198 H -0.558329 1.084292 -1.666458 H -1.109989 1.555314 -0.057838 Methanol-30water-NPT-pos-1_01754 FINAL SINGLE POINT ENERGY -115.607385998394 Magnitude (Debye) : 1.74638 O 0.319198 0.046316 -0.026429 H 0.005905 -0.731277 -0.575094 C -0.231036 1.206809 -0.590581 H 0.536661 1.969674 -0.597819 H -0.568674 1.073041 -1.647131 H -1.092708 1.566058 -0.053921 Methanol-30water-NPT-pos-1_01755 FINAL SINGLE POINT ENERGY -115.608833280633 Magnitude (Debye) : 1.76142 O 0.321777 0.039804 -0.025881 H 0.008809 -0.720877 -0.561035 C -0.221893 1.211006 -0.588525 H 0.573247 1.941838 -0.610335 H -0.575442 1.061530 -1.622448 H -1.079616 1.578631 -0.045655 Methanol-30water-NPT-pos-1_01756 FINAL SINGLE POINT ENERGY -115.609301491193 Magnitude (Debye) : 1.77438 O 0.324087 0.032970 -0.025623 H 0.013555 -0.708392 -0.543505 C -0.212735 1.215115 -0.587169 H 0.609774 1.920285 -0.623009 H -0.579559 1.049975 -1.596347 H -1.069068 1.593445 -0.033034 Methanol-30water-NPT-pos-1_01757 FINAL SINGLE POINT ENERGY -115.608413982812 Magnitude (Debye) : 1.78342 O 0.326279 0.026410 -0.025264 H 0.016807 -0.702201 -0.528482 C -0.203456 1.219065 -0.586057 H 0.644079 1.904988 -0.636033 H -0.582545 1.038433 -1.573584 H -1.058200 1.610246 -0.017105 Methanol-30water-NPT-pos-1_01758 FINAL SINGLE POINT ENERGY -115.607680640763 Magnitude (Debye) : 1.78760 O 0.328502 0.020657 -0.024483 H 0.015600 -0.709233 -0.520961 C -0.193927 1.222861 -0.584747 H 0.673399 1.894993 -0.649498 H -0.586013 1.026993 -1.558235 H -1.043931 1.628364 0.000505 Methanol-30water-NPT-pos-1_01759 FINAL SINGLE POINT ENERGY -115.607739944007 Magnitude (Debye) : 1.78617 O 0.330763 0.015845 -0.023240 H 0.009561 -0.729758 -0.521491 C -0.184069 1.226491 -0.582994 H 0.695284 1.889067 -0.663421 H -0.590932 1.016087 -1.551996 H -1.023847 1.647010 0.018113 Methanol-30water-NPT-pos-1_01760 FINAL SINGLE POINT ENERGY -115.607439909704 Magnitude (Debye) : 1.77851 O 0.332906 0.011667 -0.021787 H 0.001250 -0.756877 -0.526022 C -0.173905 1.229866 -0.580837 H 0.708369 1.886190 -0.677791 H -0.597156 1.006689 -1.553413 H -0.996713 1.665490 0.034367 Methanol-30water-NPT-pos-1_01761 FINAL SINGLE POINT ENERGY -115.606478721736 Magnitude (Debye) : 1.76500 O 0.334729 0.007670 -0.020448 H -0.005818 -0.781487 -0.529300 C -0.163567 1.232807 -0.578540 H 0.712802 1.885805 -0.692623 H -0.603602 1.000156 -1.558700 H -0.962638 1.683356 0.048519 Methanol-30water-NPT-pos-1_01762 FINAL SINGLE POINT ENERGY -115.605782126878 Magnitude (Debye) : 1.74806 O 0.336097 0.003523 -0.019443 H -0.009019 -0.796727 -0.527695 C -0.153243 1.235077 -0.576464 H 0.710293 1.887868 -0.708009 H -0.608911 0.997799 -1.563446 H -0.923034 1.700499 0.060601 Methanol-30water-NPT-pos-1_01763 FINAL SINGLE POINT ENERGY -115.606089788659 Magnitude (Debye) : 1.73158 O 0.336977 -0.000881 -0.018841 H -0.007305 -0.799593 -0.520092 C -0.143117 1.236428 -0.574942 H 0.703781 1.892699 -0.724158 H -0.612089 1.000474 -1.564061 H -0.880356 1.717167 0.071451 Methanol-30water-NPT-pos-1_01764 FINAL SINGLE POINT ENERGY -115.607115265534 Magnitude (Debye) : 1.71946 O 0.337445 -0.005408 -0.018561 H -0.001320 -0.791166 -0.507869 C -0.133317 1.236654 -0.574203 H 0.696702 1.900630 -0.741368 H -0.612899 1.008348 -1.558568 H -0.837579 1.733853 0.082469 Methanol-30water-NPT-pos-1_01765 FINAL SINGLE POINT ENERGY -115.607777042191 Magnitude (Debye) : 1.71410 O 0.337684 -0.009684 -0.018396 H 0.006652 -0.776476 -0.494665 C -0.123886 1.235676 -0.574320 H 0.692021 1.911470 -0.759872 H -0.612025 1.020851 -1.546875 H -0.797398 1.750993 0.095057 Methanol-30water-NPT-pos-1_01766 FINAL SINGLE POINT ENERGY -115.607422249376 Magnitude (Debye) : 1.71548 O 0.337956 -0.013161 -0.018051 H 0.013105 -0.763520 -0.485690 C -0.114772 1.233613 -0.575171 H 0.691407 1.924049 -0.779613 H -0.611074 1.036759 -1.530743 H -0.761453 1.768540 0.109933 Methanol-30water-NPT-pos-1_01767 FINAL SINGLE POINT ENERGY -115.606739679638 Magnitude (Debye) : 1.72164 O 0.338521 -0.015334 -0.017267 H 0.014740 -0.759903 -0.485715 C -0.105845 1.230802 -0.576449 H 0.695002 1.936159 -0.800120 H -0.612379 1.054407 -1.513377 H -0.729982 1.785691 0.126693 Methanol-30water-NPT-pos-1_01768 FINAL SINGLE POINT ENERGY -115.606238555356 Magnitude (Debye) : 1.73016 O 0.339487 -0.016070 -0.016003 H 0.010674 -0.767658 -0.495995 C -0.096955 1.227721 -0.577744 H 0.701874 1.945010 -0.820593 H -0.618491 1.072040 -1.498443 H -0.702101 1.801013 0.143928 Methanol-30water-NPT-pos-1_01769 FINAL SINGLE POINT ENERGY -115.605329753487 Magnitude (Debye) : 1.73833 O 0.340760 -0.015718 -0.014500 H 0.003168 -0.781621 -0.513247 C -0.088006 1.224867 -0.578706 H 0.710736 1.947937 -0.840156 H -0.631296 1.088218 -1.488506 H -0.676445 1.812908 0.159784 Methanol-30water-NPT-pos-1_01770 FINAL SINGLE POINT ENERGY -115.604046238013 Magnitude (Debye) : 1.74261 O 0.342146 -0.014850 -0.013118 H -0.004127 -0.793626 -0.532135 C -0.079030 1.222630 -0.579193 H 0.720556 1.943009 -0.858131 H -0.651079 1.102061 -1.483629 H -0.651762 1.820143 0.172609 Methanol-30water-NPT-pos-1_01771 FINAL SINGLE POINT ENERGY -115.603382046419 Magnitude (Debye) : 1.74025 O 0.343467 -0.013966 -0.012161 H -0.008156 -0.797109 -0.548122 C -0.070209 1.221233 -0.579308 H 0.730881 1.929390 -0.874235 H -0.676223 1.113197 -1.481256 H -0.627270 1.822234 0.181442 Methanol-30water-NPT-pos-1_01772 FINAL SINGLE POINT ENERGY -115.604054404885 Magnitude (Debye) : 1.73187 O 0.344617 -0.013375 -0.011803 H -0.007272 -0.788926 -0.558691 C -0.061826 1.220715 -0.579309 H 0.741946 1.907468 -0.888698 H -0.703798 1.121545 -1.477511 H -0.602786 1.819648 0.186265 Methanol-30water-NPT-pos-1_01773 FINAL SINGLE POINT ENERGY -115.605860712533 Magnitude (Debye) : 1.72204 O 0.345569 -0.013174 -0.012064 H -0.001365 -0.769555 -0.563572 C -0.054183 1.220950 -0.579484 H 0.754609 1.878762 -0.902257 H -0.730579 1.127117 -1.468832 H -0.578678 1.813829 0.188052 Methanol-30water-NPT-pos-1_01774 FINAL SINGLE POINT ENERGY -115.607746315495 Magnitude (Debye) : 1.71742 O 0.346381 -0.013246 -0.012814 H 0.008170 -0.742988 -0.564777 C -0.047523 1.221695 -0.580061 H 0.770071 1.845585 -0.916022 H -0.753899 1.129945 -1.453036 H -0.555672 1.807044 0.188600 Methanol-30water-NPT-pos-1_01775 FINAL SINGLE POINT ENERGY -115.608757087078 Magnitude (Debye) : 1.72325 O 0.347196 -0.013291 -0.013776 H 0.018625 -0.716241 -0.566477 C -0.041972 1.222679 -0.581166 H 0.789301 1.810453 -0.931173 H -0.772171 1.130065 -1.429727 H -0.534493 1.801975 0.190077 Methanol-30water-NPT-pos-1_01776 FINAL SINGLE POINT ENERGY -115.609125766868 Magnitude (Debye) : 1.74049 O 0.348185 -0.012939 -0.014600 H 0.026833 -0.697368 -0.573830 C -0.037494 1.223698 -0.582795 H 0.812281 1.775410 -0.948570 H -0.785166 1.127528 -1.400291 H -0.515395 1.801070 0.194290 Methanol-30water-NPT-pos-1_01777 FINAL SINGLE POINT ENERGY -115.609485915385 Magnitude (Debye) : 1.76540 O 0.349440 -0.012002 -0.015055 H 0.031020 -0.691317 -0.589930 C -0.033875 1.224685 -0.584791 H 0.837479 1.741640 -0.968451 H -0.794111 1.122417 -1.367650 H -0.497764 1.805863 0.201915 Methanol-30water-NPT-pos-1_01778 FINAL SINGLE POINT ENERGY -115.609117645594 Magnitude (Debye) : 1.79105 O 0.350870 -0.010677 -0.015202 H 0.032288 -0.696619 -0.612952 C -0.030757 1.225713 -0.586861 H 0.861990 1.709563 -0.990424 H -0.801513 1.114874 -1.335708 H -0.480087 1.816591 0.212110 Methanol-30water-NPT-pos-1_01779 FINAL SINGLE POINT ENERGY -115.607392683995 Magnitude (Debye) : 1.80959 O 0.352259 -0.009433 -0.015337 H 0.033790 -0.707001 -0.637123 C -0.027734 1.226928 -0.588653 H 0.882342 1.679275 -1.013753 H -0.810435 1.105160 -1.308362 H -0.460356 1.832318 0.222799 Methanol-30water-NPT-pos-1_01780 FINAL SINGLE POINT ENERGY -115.605443552200 Magnitude (Debye) : 1.81517 O 0.353390 -0.008739 -0.015768 H 0.038659 -0.715712 -0.656258 C -0.024490 1.228461 -0.589890 H 0.895485 1.650953 -1.037745 H -0.823189 1.093790 -1.288171 H -0.436698 1.851404 0.231425 Methanol-30water-NPT-pos-1_01781 FINAL SINGLE POINT ENERGY -115.604776936280 Magnitude (Debye) : 1.80601 O 0.354128 -0.008891 -0.016670 H 0.048741 -0.718287 -0.666260 C -0.020927 1.230347 -0.590482 H 0.899548 1.625042 -1.062044 H -0.840064 1.081690 -1.275358 H -0.407879 1.872062 0.235736 Methanol-30water-NPT-pos-1_01782 FINAL SINGLE POINT ENERGY -115.605674975705 Magnitude (Debye) : 1.78488 O 0.354436 -0.009957 -0.018035 H 0.064315 -0.713400 -0.665987 C -0.017196 1.232494 -0.590551 H 0.894232 1.602246 -1.086779 H -0.859104 1.070203 -1.267905 H -0.373540 1.892802 0.234355 Methanol-30water-NPT-pos-1_01783 FINAL SINGLE POINT ENERGY -115.607099854695 Magnitude (Debye) : 1.75843 O 0.354378 -0.011777 -0.019670 H 0.084169 -0.703011 -0.657429 C -0.013609 1.234700 -0.590356 H 0.880825 1.583394 -1.112582 H -0.877150 1.060881 -1.262650 H -0.334190 1.912736 0.227073 Methanol-30water-NPT-pos-1_01784 FINAL SINGLE POINT ENERGY -115.607789862698 Magnitude (Debye) : 1.73529 O 0.354110 -0.013970 -0.021205 H 0.105867 -0.692237 -0.645569 C -0.010510 1.236699 -0.590198 H 0.861845 1.569228 -1.140490 H -0.891255 1.055152 -1.256514 H -0.291028 1.931710 0.214894 Methanol-30water-NPT-pos-1_01785 FINAL SINGLE POINT ENERGY -115.607747773847 Magnitude (Debye) : 1.72242 O 0.353832 -0.016014 -0.022169 H 0.126465 -0.688073 -0.637196 C -0.008155 1.238216 -0.590365 H 0.840307 1.560120 -1.171631 H -0.899702 1.054053 -1.247270 H -0.245650 1.950235 0.199788 Methanol-30water-NPT-pos-1_01786 FINAL SINGLE POINT ENERGY -115.608109797897 Magnitude (Debye) : 1.72179 O 0.353701 -0.017481 -0.022202 H 0.143913 -0.695796 -0.637603 C -0.006630 1.239033 -0.591097 H 0.818743 1.555776 -1.206696 H -0.902463 1.058082 -1.233840 H -0.199680 1.969134 0.184149 Methanol-30water-NPT-pos-1_01787 FINAL SINGLE POINT ENERGY -115.608701503782 Magnitude (Debye) : 1.73025 O 0.353741 -0.018304 -0.021288 H 0.158243 -0.714723 -0.646783 C -0.005801 1.239047 -0.592569 H 0.798434 1.555064 -1.245361 H -0.901305 1.067161 -1.216325 H -0.154429 1.988934 0.170004 Methanol-30water-NPT-pos-1_01788 FINAL SINGLE POINT ENERGY -115.608202982044 Magnitude (Debye) : 1.74180 O 0.353880 -0.018781 -0.019746 H 0.171053 -0.738359 -0.659628 C -0.005327 1.238322 -0.594858 H 0.779302 1.556119 -1.286065 H -0.899601 1.080688 -1.195860 H -0.110745 2.009257 0.158325 Methanol-30water-NPT-pos-1_01789 FINAL SINGLE POINT ENERGY -115.606640183381 Magnitude (Debye) : 1.75026 O 0.354029 -0.019314 -0.017987 H 0.183982 -0.758758 -0.669815 C -0.004751 1.237069 -0.597933 H 0.760451 1.556683 -1.326361 H -0.901703 1.097698 -1.174202 H -0.069091 2.028605 0.148830 Methanol-30water-NPT-pos-1_01790 FINAL SINGLE POINT ENERGY -115.605518096718 Magnitude (Debye) : 1.75177 O 0.354140 -0.020180 -0.016328 H 0.197864 -0.770126 -0.672909 C -0.003635 1.235567 -0.601695 H 0.740899 1.554559 -1.363638 H -0.911663 1.117155 -1.152924 H -0.029758 2.044762 0.140382 Methanol-30water-NPT-pos-1_01791 FINAL SINGLE POINT ENERGY -115.606017476778 Magnitude (Debye) : 1.74578 O 0.354203 -0.021460 -0.014918 H 0.212674 -0.770108 -0.667362 C -0.001735 1.234057 -0.606063 H 0.720091 1.547984 -1.395849 H -0.931496 1.138233 -1.132453 H 0.006988 2.055538 0.131667 Methanol-30water-NPT-pos-1_01792 FINAL SINGLE POINT ENERGY -115.607691339847 Magnitude (Debye) : 1.73463 O 0.354236 -0.023018 -0.013736 H 0.227732 -0.759998 -0.654592 C 0.000887 1.232678 -0.611029 H 0.698129 1.535871 -1.422023 H -0.960003 1.160397 -1.111633 H 0.040882 2.059487 0.121783 Methanol-30water-NPT-pos-1_01793 FINAL SINGLE POINT ENERGY -115.608991445949 Magnitude (Debye) : 1.72271 O 0.354279 -0.024517 -0.012584 H 0.241941 -0.744642 -0.638850 C 0.003877 1.231441 -0.616623 H 0.675814 1.517918 -1.442541 H -0.993156 1.183216 -1.088295 H 0.071755 2.056341 0.110552 Methanol-30water-NPT-pos-1_01794 FINAL SINGLE POINT ENERGY -115.609100268115 Magnitude (Debye) : 1.71482 O 0.354380 -0.025467 -0.011138 H 0.254095 -0.731522 -0.626430 C 0.006726 1.230246 -0.622837 H 0.654549 1.494559 -1.459139 H -1.025719 1.206160 -1.060359 H 0.099649 2.047141 0.098590 Methanol-30water-NPT-pos-1_01795 FINAL SINGLE POINT ENERGY -115.608974642497 Magnitude (Debye) : 1.71388 O 0.354565 -0.025429 -0.009097 H 0.263361 -0.727672 -0.623098 C 0.008912 1.228911 -0.629576 H 0.636037 1.466770 -1.474559 H -1.052938 1.228538 -1.026667 H 0.124922 2.034073 0.087140 Methanol-30water-NPT-pos-1_01796 FINAL SINGLE POINT ENERGY -115.609393479114 Magnitude (Debye) : 1.71987 O 0.354806 -0.024305 -0.006428 H 0.269762 -0.735011 -0.630188 C 0.010031 1.227217 -0.636666 H 0.621728 1.435727 -1.491735 H -1.071579 1.249560 -0.987254 H 0.148282 2.019962 0.077673 Methanol-30water-NPT-pos-1_01797 FINAL SINGLE POINT ENERGY -115.609634824023 Magnitude (Debye) : 1.73022 O 0.355029 -0.022427 -0.003437 H 0.274095 -0.748893 -0.643371 C 0.009892 1.224983 -0.643915 H 0.612118 1.402473 -1.512621 H -1.080397 1.268450 -0.943263 H 0.170695 2.007496 0.071264 Methanol-30water-NPT-pos-1_01798 FINAL SINGLE POINT ENERGY -115.609162048313 Magnitude (Debye) : 1.74098 O 0.355153 -0.020322 -0.000573 H 0.277322 -0.761822 -0.655841 C 0.008584 1.222127 -0.651141 H 0.606282 1.367759 -1.537256 H -1.080280 1.284563 -0.896690 H 0.193174 1.998403 0.067936 Methanol-30water-NPT-pos-1_01799 FINAL SINGLE POINT ENERGY -115.608305701052 Magnitude (Debye) : 1.74843 O 0.355118 -0.018441 0.001802 H 0.280136 -0.767686 -0.661997 C 0.006478 1.218678 -0.658184 H 0.602018 1.332173 -1.563748 H -1.074166 1.297491 -0.850026 H 0.216511 1.993003 0.066342 Methanol-30water-NPT-pos-1_01800 FINAL SINGLE POINT ENERGY -115.607583852548 Magnitude (Debye) : 1.75034 O 0.354897 -0.017036 0.003519 H 0.282864 -0.763654 -0.659115 C 0.004142 1.214742 -0.664882 H 0.596565 1.296368 -1.589192 H -1.066551 1.307155 -0.805830 H 0.241090 1.990388 0.064032 Methanol-30water-NPT-pos-1_01801 FINAL SINGLE POINT ENERGY -115.607198527993 Magnitude (Debye) : 1.74638 O 0.354494 -0.016132 0.004617 H 0.285535 -0.750584 -0.647707 C 0.002175 1.210438 -0.671075 H 0.587406 1.261183 -1.610869 H -1.062296 1.313787 -0.766261 H 0.266869 1.989066 0.058173 Methanol-30water-NPT-pos-1_01802 FINAL SINGLE POINT ENERGY -115.606895480152 Magnitude (Debye) : 1.73807 O 0.353942 -0.015525 0.005346 H 0.287937 -0.732986 -0.631469 C 0.001005 1.205865 -0.676622 H 0.572834 1.227592 -1.627140 H -1.064778 1.317777 -0.732747 H 0.293485 1.987675 0.046310 Methanol-30water-NPT-pos-1_01803 FINAL SINGLE POINT ENERGY -115.606451551299 Magnitude (Debye) : 1.72872 O 0.353296 -0.014830 0.006115 H 0.289700 -0.718246 -0.616589 C 0.000722 1.201092 -0.681411 H 0.552200 1.196543 -1.637896 H -1.074352 1.319463 -0.705973 H 0.320421 1.985471 0.026907 Methanol-30water-NPT-pos-1_01804 FINAL SINGLE POINT ENERGY -115.606436568796 Magnitude (Debye) : 1.72236 O 0.352610 -0.013655 0.007345 H 0.290526 -0.713802 -0.609307 C 0.001069 1.196157 -0.685351 H 0.525922 1.168778 -1.644640 H -1.088330 1.319035 -0.686105 H 0.347195 1.982574 -0.000390 Methanol-30water-NPT-pos-1_01805 FINAL SINGLE POINT ENERGY -115.607079653976 Magnitude (Debye) : 1.72202 O 0.351919 -0.011893 0.009206 H 0.290529 -0.722363 -0.611829 C 0.001563 1.191051 -0.688374 H 0.495274 1.144674 -1.650220 H -1.102454 1.316637 -0.672988 H 0.373516 1.979968 -0.034741 Methanol-30water-NPT-pos-1_01806 FINAL SINGLE POINT ENERGY -115.607406350014 Magnitude (Debye) : 1.72799 O 0.351220 -0.009859 0.011507 H 0.290342 -0.739706 -0.620515 C 0.001679 1.185717 -0.690471 H 0.461950 1.124160 -1.658099 H -1.112666 1.312516 -0.666180 H 0.399355 1.979269 -0.074370 Methanol-30water-NPT-pos-1_01807 FINAL SINGLE POINT ENERGY -115.607169940164 Magnitude (Debye) : 1.73750 O 0.350503 -0.008076 0.013875 H 0.290787 -0.758020 -0.628868 C 0.001002 1.180067 -0.691735 H 0.427455 1.106767 -1.671149 H -1.116295 1.307114 -0.664922 H 0.424855 1.982199 -0.117113 Methanol-30water-NPT-pos-1_01808 FINAL SINGLE POINT ENERGY -115.607290059923 Magnitude (Debye) : 1.74622 O 0.349769 -0.006982 0.016000 H 0.292496 -0.770486 -0.631439 C -0.000649 1.174029 -0.692397 H 0.392592 1.091789 -1.690349 H -1.112611 1.301077 -0.668125 H 0.450036 1.989786 -0.161149 Methanol-30water-NPT-pos-1_01809 FINAL SINGLE POINT ENERGY -115.608240648418 Magnitude (Debye) : 1.75040 O 0.349042 -0.006794 0.017736 H 0.295755 -0.773523 -0.625613 C -0.003178 1.167597 -0.692824 H 0.357421 1.078461 -1.714230 H -1.102953 1.295241 -0.674413 H 0.474418 2.001611 -0.205514 Methanol-30water-NPT-pos-1_01810 FINAL SINGLE POINT ENERGY -115.609324568096 Magnitude (Debye) : 1.74874 O 0.348369 -0.007478 0.019120 H 0.300512 -0.767270 -0.611858 C -0.006244 1.160857 -0.693459 H 0.321675 1.066046 -1.739495 H -1.090541 1.290573 -0.682213 H 0.496881 2.015647 -0.250085 Methanol-30water-NPT-pos-1_01811 FINAL SINGLE POINT ENERGY -115.609476830759 Magnitude (Debye) : 1.74337 O 0.347812 -0.008763 0.020357 H 0.306449 -0.755498 -0.593516 C -0.009378 1.153968 -0.694746 H 0.285277 1.053819 -1.762357 H -1.079791 1.288083 -0.689880 H 0.515943 2.028877 -0.295058 Methanol-30water-NPT-pos-1_01812 FINAL SINGLE POINT ENERGY -115.608523842640 Magnitude (Debye) : 1.73950 O 0.347431 -0.010190 0.021784 H 0.313131 -0.744921 -0.576134 C -0.012157 1.147110 -0.697069 H 0.248583 1.041042 -1.779787 H -1.074949 1.288646 -0.695818 H 0.530296 2.038310 -0.340387 Methanol-30water-NPT-pos-1_01813 FINAL SINGLE POINT ENERGY -115.607599038541 Magnitude (Debye) : 1.74284 O 0.347267 -0.011271 0.023745 H 0.320235 -0.742781 -0.565475 C -0.014386 1.140444 -0.700714 H 0.212360 1.026958 -1.790252 H -1.078331 1.292782 -0.698595 H 0.539278 2.041868 -0.385464 Methanol-30water-NPT-pos-1_01814 FINAL SINGLE POINT ENERGY -115.607475877551 Magnitude (Debye) : 1.75620 O 0.347328 -0.011757 0.026377 H 0.327733 -0.752509 -0.564121 C -0.016202 1.134074 -0.705843 H 0.177585 1.010806 -1.793972 H -1.089179 1.300459 -0.697034 H 0.543144 2.038901 -0.429117 Methanol-30water-NPT-pos-1_01815 FINAL SINGLE POINT ENERGY -115.607142513435 Magnitude (Debye) : 1.77745 O 0.347592 -0.011798 0.029494 H 0.335796 -0.771090 -0.569549 C -0.018026 1.128019 -0.712471 H 0.145225 0.991846 -1.792836 H -1.104057 1.311087 -0.690336 H 0.543105 2.030317 -0.469805 Methanol-30water-NPT-pos-1_01816 FINAL SINGLE POINT ENERGY -115.605805389383 Magnitude (Debye) : 1.80027 O 0.348029 -0.011791 0.032705 H 0.344537 -0.791441 -0.576132 C -0.020407 1.122203 -0.720460 H 0.116012 0.969407 -1.789987 H -1.118401 1.323694 -0.678198 H 0.541187 2.018342 -0.505929 Methanol-30water-NPT-pos-1_01817 FINAL SINGLE POINT ENERGY -115.604395074122 Magnitude (Debye) : 1.81731 O 0.348615 -0.012108 0.035631 H 0.353875 -0.806720 -0.578547 C -0.023853 1.116468 -0.729546 H 0.090277 0.942980 -1.789009 H -1.128105 1.337179 -0.660870 H 0.539832 2.005858 -0.536207 Methanol-30water-NPT-pos-1_01818 FINAL SINGLE POINT ENERGY -115.604401907795 Magnitude (Debye) : 1.82353 O 0.349338 -0.012943 0.038019 H 0.363580 -0.812796 -0.573656 C -0.028686 1.110629 -0.739411 H 0.067871 0.912409 -1.792716 H -1.130469 1.350525 -0.639093 H 0.541242 1.995322 -0.560025 Methanol-30water-NPT-pos-1_01819 FINAL SINGLE POINT ENERGY -115.606151099203 Magnitude (Debye) : 1.81805 O 0.350189 -0.014276 0.039777 H 0.373392 -0.808934 -0.560970 C -0.034966 1.104545 -0.749775 H 0.048198 0.878143 -1.801998 H -1.124581 1.362946 -0.613960 H 0.546675 1.987672 -0.577660 Methanol-30water-NPT-pos-1_01820 FINAL SINGLE POINT ENERGY -115.608343781902 Magnitude (Debye) : 1.80429 O 0.351156 -0.015878 0.040975 H 0.383169 -0.797874 -0.542612 C -0.042469 1.098157 -0.760464 H 0.030366 0.841384 -1.815422 H -1.111359 1.373993 -0.586725 H 0.556077 1.981865 -0.590253 Methanol-30water-NPT-pos-1_01821 FINAL SINGLE POINT ENERGY -115.609270505079 Magnitude (Debye) : 1.78852 O 0.352213 -0.017343 0.041838 H 0.393030 -0.785549 -0.523020 C -0.050740 1.091474 -0.771394 H 0.013374 0.803984 -1.829938 H -1.093354 1.383628 -0.558607 H 0.568294 1.975423 -0.599551 Methanol-30water-NPT-pos-1_01822 FINAL SINGLE POINT ENERGY -115.608758158957 Magnitude (Debye) : 1.77708 O 0.353313 -0.018186 0.042667 H 0.403401 -0.779504 -0.507715 C -0.059197 1.084527 -0.782530 H -0.003738 0.768084 -1.842172 H -1.074243 1.392230 -0.530629 H 0.581688 1.965554 -0.607546 Methanol-30water-NPT-pos-1_01823 FINAL SINGLE POINT ENERGY -115.608036625750 Magnitude (Debye) : 1.77369 O 0.354411 -0.018087 0.043667 H 0.414795 -0.785050 -0.500519 C -0.067274 1.077330 -0.793819 H -0.021793 0.735678 -1.849576 H -1.057863 1.400444 -0.503615 H 0.594744 1.950183 -0.616143 Methanol-30water-NPT-pos-1_01824 FINAL SINGLE POINT ENERGY -115.607492152366 Magnitude (Debye) : 1.77855 O 0.355479 -0.017134 0.044772 H 0.427367 -0.801313 -0.500869 C -0.074559 1.069880 -0.805131 H -0.041430 0.708232 -1.851106 H -1.046931 1.408825 -0.478384 H 0.606479 1.928535 -0.626934 Methanol-30water-NPT-pos-1_01825 FINAL SINGLE POINT ENERGY -115.606488608031 Magnitude (Debye) : 1.78896 O 0.356532 -0.015783 0.045689 H 0.440680 -0.821789 -0.504412 C -0.080888 1.062173 -0.816214 H -0.063109 0.686409 -1.847473 H -1.042087 1.417463 -0.456032 H 0.616637 1.901310 -0.641068 Methanol-30water-NPT-pos-1_01826 FINAL SINGLE POINT ENERGY -115.605045799166 Magnitude (Debye) : 1.80073 O 0.357601 -0.014577 0.046083 H 0.453959 -0.838680 -0.506126 C -0.086345 1.054214 -0.826681 H -0.087136 0.669942 -1.841053 H -1.041906 1.425850 -0.438021 H 0.625723 1.870543 -0.659219 Methanol-30water-NPT-pos-1_01827 FINAL SINGLE POINT ENERGY -115.604042689778 Magnitude (Debye) : 1.80972 O 0.358711 -0.013920 0.045732 H 0.466466 -0.846403 -0.502657 C -0.091167 1.046016 -0.836060 H -0.113715 0.657719 -1.835360 H -1.043804 1.433103 -0.425893 H 0.634859 1.839183 -0.681630 Methanol-30water-NPT-pos-1_01828 FINAL SINGLE POINT ENERGY -115.604273685343 Magnitude (Debye) : 1.81270 O 0.359864 -0.013990 0.044572 H 0.477772 -0.842968 -0.493096 C -0.095615 1.037587 -0.843915 H -0.142975 0.648168 -1.833978 H -1.045155 1.438354 -0.420806 H 0.645396 1.810393 -0.708251 Methanol-30water-NPT-pos-1_01829 FINAL SINGLE POINT ENERGY -115.605632981411 Magnitude (Debye) : 1.80791 O 0.361024 -0.014711 0.042702 H 0.487946 -0.830315 -0.479054 C -0.099865 1.028936 -0.849994 H -0.174892 0.639908 -1.839086 H -1.044095 1.441101 -0.423160 H 0.658252 1.786644 -0.738908 Methanol-30water-NPT-pos-1_01830 FINAL SINGLE POINT ENERGY -115.607031491589 Magnitude (Debye) : 1.79586 O 0.362111 -0.015768 0.040375 H 0.497719 -0.814151 -0.464441 C -0.103933 1.020082 -0.854345 H -0.209105 0.632317 -1.850309 H -1.039931 1.441430 -0.432424 H 0.673246 1.768939 -0.773405 Methanol-30water-NPT-pos-1_01831 FINAL SINGLE POINT ENERGY -115.607722658113 Magnitude (Debye) : 1.77983 O 0.363010 -0.016691 0.037932 H 0.508423 -0.802540 -0.454491 C -0.107663 1.011072 -0.857325 H -0.244736 0.625595 -1.864802 H -1.033255 1.440096 -0.447155 H 0.688838 1.756588 -0.811443 Methanol-30water-NPT-pos-1_01832 FINAL SINGLE POINT ENERGY -115.608072543403 Magnitude (Debye) : 1.76504 O 0.363618 -0.017107 0.035648 H 0.521383 -0.801997 -0.453347 C -0.110778 1.001982 -0.859498 H -0.280422 0.620326 -1.878507 H -1.025781 1.438464 -0.465185 H 0.702547 1.747679 -0.852435 Methanol-30water-NPT-pos-1_01833 FINAL SINGLE POINT ENERGY -115.608180744959 Magnitude (Debye) : 1.75672 O 0.363908 -0.017027 0.033561 H 0.536851 -0.812785 -0.461230 C -0.112975 0.992909 -0.861485 H -0.314548 0.616912 -1.887675 H -1.019785 1.438216 -0.483974 H 0.711780 1.739892 -0.895375 Methanol-30water-NPT-pos-1_01834 FINAL SINGLE POINT ENERGY -115.607554059034 Magnitude (Debye) : 1.75782 O 0.363952 -0.016862 0.031460 H 0.553605 -0.828702 -0.474363 C -0.114046 0.983965 -0.863813 H -0.345593 0.615211 -1.889918 H -1.017151 1.440821 -0.501113 H 0.714632 1.731247 -0.938865 Methanol-30water-NPT-pos-1_01835 FINAL SINGLE POINT ENERGY -115.606544199874 Magnitude (Debye) : 1.76768 O 0.363875 -0.017137 0.029064 H 0.569680 -0.841646 -0.487728 C -0.113980 0.975289 -0.866813 H -0.372445 0.614401 -1.884668 H -1.018338 1.446947 -0.514815 H 0.710395 1.720566 -0.981291 Methanol-30water-NPT-pos-1_01836 FINAL SINGLE POINT ENERGY -115.605992523341 Magnitude (Debye) : 1.78238 O 0.363786 -0.018233 0.026171 H 0.583301 -0.845691 -0.497507 C -0.112996 0.967056 -0.870577 H -0.394644 0.613014 -1.873229 H -1.021947 1.456145 -0.524144 H 0.699771 1.707690 -1.021065 Methanol-30water-NPT-pos-1_01837 FINAL SINGLE POINT ENERGY -115.606173121550 Magnitude (Debye) : 1.79636 O 0.363757 -0.020296 0.022720 H 0.593438 -0.838626 -0.502034 C -0.111492 0.959457 -0.874975 H -0.412498 0.609102 -1.858505 H -1.025217 1.467038 -0.528897 H 0.684826 1.693505 -1.056868 Methanol-30water-NPT-pos-1_01838 FINAL SINGLE POINT ENERGY -115.606667015961 Magnitude (Debye) : 1.80433 O 0.363798 -0.023227 0.018801 H 0.600102 -0.822149 -0.501963 C -0.109935 0.952652 -0.879731 H -0.426993 0.600581 -1.844325 H -1.025115 1.477863 -0.529320 H 0.668686 1.679746 -1.087848 Methanol-30water-NPT-pos-1_01839 FINAL SINGLE POINT ENERGY -115.606974009553 Magnitude (Debye) : 1.80340 O 0.363857 -0.026701 0.014643 H 0.604500 -0.801574 -0.500164 C -0.108755 0.946741 -0.884538 H -0.439407 0.585781 -1.834258 H -1.019317 1.487027 -0.525869 H 0.654896 1.668502 -1.113691 Methanol-30water-NPT-pos-1_01840 FINAL SINGLE POINT ENERGY -115.607235014540 Magnitude (Debye) : 1.79431 O 0.363828 -0.030241 0.010569 H 0.608870 -0.784631 -0.501063 C -0.108264 0.941743 -0.889196 H -0.450684 0.564125 -1.830183 H -1.006784 1.493490 -0.519056 H 0.646479 1.661397 -1.134483 Methanol-30water-NPT-pos-1_01841 FINAL SINGLE POINT ENERGY -115.608156487558 Magnitude (Debye) : 1.78076 O 0.363609 -0.033419 0.006868 H 0.615542 -0.778230 -0.508663 C -0.108598 0.937615 -0.893718 H -0.460924 0.536614 -1.831469 H -0.987962 1.496958 -0.509351 H 0.645000 1.658755 -1.150423 Methanol-30water-NPT-pos-1_01842 FINAL SINGLE POINT ENERGY -115.609402997639 Magnitude (Debye) : 1.76738 O 0.363190 -0.036126 0.003608 H 0.625378 -0.784110 -0.523665 C -0.109682 0.934266 -0.898306 H -0.469370 0.505760 -1.835394 H -0.964688 1.497943 -0.497079 H 0.650173 1.659270 -1.161586 Methanol-30water-NPT-pos-1_01843 FINAL SINGLE POINT ENERGY -115.609580997385 Magnitude (Debye) : 1.75800 O 0.362693 -0.038639 0.000576 H 0.637095 -0.797747 -0.542570 C -0.111249 0.931565 -0.903242 H -0.474888 0.474959 -1.838515 H -0.939828 1.497638 -0.482363 H 0.660239 1.660460 -1.167921 Methanol-30water-NPT-pos-1_01844 FINAL SINGLE POINT ENERGY -115.608468035520 Magnitude (Debye) : 1.75467 O 0.362300 -0.041402 -0.002565 H 0.648282 -0.811911 -0.560009 C -0.112920 0.929356 -0.908743 H -0.476576 0.447634 -1.838051 H -0.916586 1.497567 -0.465234 H 0.672817 1.659583 -1.169470 Methanol-30water-NPT-pos-1_01845 FINAL SINGLE POINT ENERGY -115.607312591901 Magnitude (Debye) : 1.75737 O 0.362161 -0.044781 -0.006099 H 0.656780 -0.820599 -0.571511 C -0.114318 0.927499 -0.914852 H -0.474211 0.426483 -1.832739 H -0.897548 1.498981 -0.445947 H 0.685714 1.654507 -1.166594 Methanol-30water-NPT-pos-1_01846 FINAL SINGLE POINT ENERGY -115.607088443481 Magnitude (Debye) : 1.76420 O 0.362349 -0.048951 -0.010165 H 0.661447 -0.820840 -0.574865 C -0.115178 0.925923 -0.921371 H -0.468460 0.412968 -1.823189 H -0.883851 1.502250 -0.425408 H 0.697429 1.644215 -1.160081 Methanol-30water-NPT-pos-1_01847 FINAL SINGLE POINT ENERGY -115.607439219361 Magnitude (Debye) : 1.77221 O 0.362845 -0.053875 -0.014730 H 0.662442 -0.813123 -0.570467 C -0.115374 0.924661 -0.927867 H -0.460869 0.407081 -1.811860 H -0.874987 1.506672 -0.405351 H 0.707381 1.628983 -1.151119 Methanol-30water-NPT-pos-1_01848 FINAL SINGLE POINT ENERGY -115.607246114625 Magnitude (Debye) : 1.77862 O 0.363533 -0.059307 -0.019595 H 0.661320 -0.801354 -0.561266 C -0.114903 0.923824 -0.933734 H -0.453616 0.407484 -1.802617 H -0.869358 1.510848 -0.388075 H 0.715933 1.610280 -1.141154 Methanol-30water-NPT-pos-1_01849 FINAL SINGLE POINT ENERGY -115.606222727206 Magnitude (Debye) : 1.78170 O 0.364214 -0.064833 -0.024436 H 0.660843 -0.792163 -0.552230 C -0.113829 0.923528 -0.938352 H -0.448971 0.412146 -1.799658 H -0.865141 1.513351 -0.375845 H 0.724225 1.590438 -1.131701 Methanol-30water-NPT-pos-1_01850 FINAL SINGLE POINT ENERGY -115.605637436128 Magnitude (Debye) : 1.78063 O 0.364669 -0.070026 -0.028926 H 0.664005 -0.792414 -0.548531 C -0.112245 0.923797 -0.941278 H -0.448526 0.419446 -1.805829 H -0.860985 1.513289 -0.370301 H 0.733743 1.572105 -1.124148 Methanol-30water-NPT-pos-1_01851 FINAL SINGLE POINT ENERGY -115.606341503537 Magnitude (Debye) : 1.77499 O 0.364768 -0.074706 -0.032935 H 0.672216 -0.804892 -0.552474 C -0.110235 0.924501 -0.942411 H -0.452524 0.429145 -1.821127 H -0.856381 1.510581 -0.372067 H 0.745639 1.557540 -1.119562 Methanol-30water-NPT-pos-1_01852 FINAL SINGLE POINT ENERGY -115.607159592781 Magnitude (Debye) : 1.76476 O 0.364541 -0.079089 -0.036629 H 0.684170 -0.825913 -0.561922 C -0.107820 0.925385 -0.942014 H -0.459795 0.442395 -1.842571 H -0.851745 1.506001 -0.380601 H 0.760039 1.547987 -1.118527 Methanol-30water-NPT-pos-1_01853 FINAL SINGLE POINT ENERGY -115.606976777086 Magnitude (Debye) : 1.75114 O 0.364116 -0.083609 -0.040345 H 0.696790 -0.847952 -0.572249 C -0.104900 0.926159 -0.940588 H -0.468320 0.460790 -1.865572 H -0.848284 1.501023 -0.394291 H 0.775752 1.543452 -1.121063 Methanol-30water-NPT-pos-1_01854 FINAL SINGLE POINT ENERGY -115.606343895697 Magnitude (Debye) : 1.73674 O 0.363613 -0.088653 -0.044399 H 0.707008 -0.863954 -0.579336 C -0.101272 0.926593 -0.938701 H -0.476002 0.485292 -1.885684 H -0.847587 1.497465 -0.410837 H 0.790621 1.542969 -1.126652 Methanol-30water-NPT-pos-1_01855 FINAL SINGLE POINT ENERGY -115.606449061202 Magnitude (Debye) : 1.72485 O 0.363086 -0.094411 -0.048977 H 0.712873 -0.869760 -0.581134 C -0.096716 0.926578 -0.936832 H -0.481222 0.515654 -1.899785 H -0.850919 1.496902 -0.427866 H 0.802280 1.545156 -1.134354 Methanol-30water-NPT-pos-1_01856 FINAL SINGLE POINT ENERGY -115.607559131962 Magnitude (Debye) : 1.71829 O 0.362501 -0.100842 -0.054109 H 0.713975 -0.864834 -0.578013 C -0.091116 0.926162 -0.935278 H -0.483108 0.550355 -1.906585 H -0.858393 1.500007 -0.443596 H 0.808910 1.548735 -1.142972 Methanol-30water-NPT-pos-1_01857 FINAL SINGLE POINT ENERGY -115.608622565985 Magnitude (Debye) : 1.71862 O 0.361733 -0.107679 -0.059674 H 0.711595 -0.852358 -0.572662 C -0.084529 0.925545 -0.934113 H -0.481615 0.586856 -1.906719 H -0.868542 1.506221 -0.457156 H 0.809738 1.552880 -1.151225 Methanol-30water-NPT-pos-1_01858 FINAL SINGLE POINT ENERGY -115.608467494983 Magnitude (Debye) : 1.72568 O 0.360583 -0.114465 -0.065415 H 0.708576 -0.838709 -0.569690 C -0.077181 0.925035 -0.933216 H -0.477454 0.622020 -1.902527 H -0.878665 1.513994 -0.468400 H 0.805246 1.557389 -1.157920 Methanol-30water-NPT-pos-1_01859 FINAL SINGLE POINT ENERGY -115.607476893664 Magnitude (Debye) : 1.73738 O 0.358835 -0.120698 -0.071039 H 0.708393 -0.831292 -0.574225 C -0.069401 0.924958 -0.932357 H -0.471871 0.652655 -1.897471 H -0.885738 1.521429 -0.477444 H 0.797133 1.562706 -1.162102 Methanol-30water-NPT-pos-1_01860 FINAL SINGLE POINT ENERGY -115.606900560036 Magnitude (Debye) : 1.74986 O 0.356381 -0.126093 -0.076391 H 0.713066 -0.834236 -0.589092 C -0.061547 0.925566 -0.931300 H -0.466194 0.676092 -1.895056 H -0.887349 1.526894 -0.484285 H 0.788000 1.569765 -1.163150 Methanol-30water-NPT-pos-1_01861 FINAL SINGLE POINT ENERGY -115.606757590677 Magnitude (Debye) : 1.75817 O 0.353323 -0.130778 -0.081595 H 0.721470 -0.845261 -0.612584 C -0.053950 0.926981 -0.929920 H -0.461237 0.690677 -1.897478 H -0.882287 1.529391 -0.488640 H 0.780733 1.579607 -1.160785 Methanol-30water-NPT-pos-1_01862 FINAL SINGLE POINT ENERGY -115.606467210367 Magnitude (Debye) : 1.75817 O 0.349911 -0.135156 -0.086981 H 0.730120 -0.857622 -0.639607 C -0.046861 0.929189 -0.928280 H -0.456860 0.696017 -1.904686 H -0.870768 1.528707 -0.489945 H 0.777693 1.592807 -1.154975 Methanol-30water-NPT-pos-1_01863 FINAL SINGLE POINT ENERGY -115.606267126876 Magnitude (Debye) : 1.74886 O 0.346411 -0.139636 -0.092891 H 0.735375 -0.864558 -0.664748 C -0.040391 0.932085 -0.926617 H -0.452006 0.692908 -1.914514 H -0.854403 1.525430 -0.487440 H 0.780007 1.608962 -1.145793 Methanol-30water-NPT-pos-1_01864 FINAL SINGLE POINT ENERGY -115.606761486264 Magnitude (Debye) : 1.73342 O 0.343007 -0.144457 -0.099546 H 0.734946 -0.862020 -0.684377 C -0.034486 0.935527 -0.925259 H -0.445175 0.683039 -1.923718 H -0.835871 1.520815 -0.480300 H 0.787339 1.626544 -1.133341 Methanol-30water-NPT-pos-1_01865 FINAL SINGLE POINT ENERGY -115.608047737578 Magnitude (Debye) : 1.71783 O 0.339773 -0.149654 -0.106997 H 0.728416 -0.849445 -0.697419 C -0.028957 0.939382 -0.924512 H -0.435025 0.668627 -1.929214 H -0.818272 1.516428 -0.467894 H 0.798224 1.643254 -1.117790 Methanol-30water-NPT-pos-1_01866 FINAL SINGLE POINT ENERGY -115.609447550113 Magnitude (Debye) : 1.70836 O 0.336669 -0.155062 -0.115113 H 0.717333 -0.829761 -0.705544 C -0.023582 0.943559 -0.924549 H -0.420801 0.652051 -1.928991 H -0.804177 1.513568 -0.450173 H 0.810731 1.656679 -1.099470 Methanol-30water-NPT-pos-1_01867 FINAL SINGLE POINT ENERGY -115.610027523716 Magnitude (Debye) : 1.70943 O 0.333548 -0.160344 -0.123590 H 0.705017 -0.808920 -0.713018 C -0.018208 0.948038 -0.925333 H -0.402559 0.635553 -1.922596 H -0.794741 1.512684 -0.428090 H 0.823100 1.664932 -1.078931 Methanol-30water-NPT-pos-1_01868 FINAL SINGLE POINT ENERGY -115.609723137178 Magnitude (Debye) : 1.72208 O 0.330213 -0.165101 -0.132022 H 0.695621 -0.794169 -0.725454 C -0.012805 0.952869 -0.926598 H -0.381194 0.620991 -1.911308 H -0.789425 1.513207 -0.403731 H 0.834189 1.667079 -1.056944 Methanol-30water-NPT-pos-1_01869 FINAL SINGLE POINT ENERGY -115.609215815364 Magnitude (Debye) : 1.74349 O 0.326544 -0.169097 -0.140110 H 0.692001 -0.790342 -0.746604 C -0.007445 0.958132 -0.927893 H -0.358316 0.609680 -1.897989 H -0.786509 1.513906 -0.379970 H 0.843707 1.663307 -1.034435 Methanol-30water-NPT-pos-1_01870 FINAL SINGLE POINT ENERGY -115.608273381936 Magnitude (Debye) : 1.76750 O 0.322613 -0.172455 -0.147865 H 0.693717 -0.796556 -0.775118 C -0.002247 0.963876 -0.928681 H -0.335931 0.602375 -1.886504 H -0.783992 1.513508 -0.359782 H 0.852247 1.654862 -1.012373 Methanol-30water-NPT-pos-1_01871 FINAL SINGLE POINT ENERGY -115.606484301283 Magnitude (Debye) : 1.78657 O 0.318652 -0.175588 -0.155572 H 0.697566 -0.807294 -0.805239 C 0.002665 0.970058 -0.928480 H -0.315942 0.599502 -1.880615 H -0.780358 1.511215 -0.345576 H 0.861102 1.643752 -0.991660 Methanol-30water-NPT-pos-1_01872 FINAL SINGLE POINT ENERGY -115.604770357903 Magnitude (Debye) : 1.79498 O 0.314899 -0.178942 -0.163560 H 0.699884 -0.816365 -0.830581 C 0.007192 0.976517 -0.927010 H -0.299608 0.601576 -1.882601 H -0.775018 1.506974 -0.338747 H 0.871836 1.632266 -0.973020 Methanol-30water-NPT-pos-1_01873 FINAL SINGLE POINT ENERGY -115.604316647499 Magnitude (Debye) : 1.79096 O 0.311503 -0.182825 -0.172039 H 0.698197 -0.819638 -0.846972 C 0.011298 0.982989 -0.924286 H -0.287212 0.609517 -1.892330 H -0.768461 1.501547 -0.339461 H 0.885636 1.622362 -0.956937 Methanol-30water-NPT-pos-1_01874 FINAL SINGLE POINT ENERGY -115.605274388887 Magnitude (Debye) : 1.77687 O 0.308484 -0.187342 -0.181039 H 0.691775 -0.815898 -0.853417 C 0.015067 0.989169 -0.920604 H -0.278155 0.624530 -1.907412 H -0.762174 1.496426 -0.346659 H 0.902671 1.615157 -0.943622 Methanol-30water-NPT-pos-1_01875 FINAL SINGLE POINT ENERGY -115.606713368698 Magnitude (Debye) : 1.75804 O 0.305732 -0.192396 -0.190413 H 0.681689 -0.806885 -0.852136 C 0.018723 0.994786 -0.916431 H -0.271341 0.647612 -1.924267 H -0.758306 1.493563 -0.358314 H 0.921815 1.610756 -0.933018 Methanol-30water-NPT-pos-1_01876 FINAL SINGLE POINT ENERGY -115.607620819057 Magnitude (Debye) : 1.74126 O 0.303025 -0.197696 -0.199856 H 0.670634 -0.796997 -0.848190 C 0.022581 0.999674 -0.912257 H -0.265590 0.679054 -1.939372 H -0.758944 1.494857 -0.372019 H 0.940950 1.608511 -0.924815 Methanol-30water-NPT-pos-1_01877 FINAL SINGLE POINT ENERGY -115.608064508948 Magnitude (Debye) : 1.73291 O 0.300077 -0.202839 -0.208979 H 0.662216 -0.792091 -0.848178 C 0.026918 1.003808 -0.908457 H -0.259939 0.718203 -1.950157 H -0.765107 1.501451 -0.385790 H 0.957666 1.607522 -0.918480 Methanol-30water-NPT-pos-1_01878 FINAL SINGLE POINT ENERGY -115.608840996944 Magnitude (Debye) : 1.73673 O 0.296655 -0.207495 -0.217506 H 0.659169 -0.796564 -0.857145 C 0.031855 1.007326 -0.905214 H -0.253796 0.763498 -1.955461 H -0.775929 1.513167 -0.398651 H 0.969994 1.607090 -0.913293 Methanol-30water-NPT-pos-1_01879 FINAL SINGLE POINT ENERGY -115.609560200277 Magnitude (Debye) : 1.75216 O 0.292709 -0.211614 -0.225478 H 0.661358 -0.810120 -0.875163 C 0.037317 1.010482 -0.902513 H -0.246988 0.812674 -1.955627 H -0.788698 1.528486 -0.410592 H 0.976918 1.606969 -0.908401 Methanol-30water-NPT-pos-1_01880 FINAL SINGLE POINT ENERGY -115.609062770723 Magnitude (Debye) : 1.77388 O 0.288367 -0.215428 -0.233240 H 0.665783 -0.827864 -0.897442 C 0.043085 1.013571 -0.900195 H -0.239702 0.863063 -1.952304 H -0.799806 1.545100 -0.421982 H 0.978591 1.607432 -0.902872 Methanol-30water-NPT-pos-1_01881 FINAL SINGLE POINT ENERGY -115.607492769236 Magnitude (Debye) : 1.79363 O 0.283821 -0.219247 -0.241219 H 0.668598 -0.843609 -0.917867 C 0.048878 1.016846 -0.898042 H -0.232348 0.911939 -1.947947 H -0.805958 1.560661 -0.432958 H 0.976302 1.609191 -0.895765 Methanol-30water-NPT-pos-1_01882 FINAL SINGLE POINT ENERGY -115.606179630648 Magnitude (Debye) : 1.80360 O 0.279214 -0.223281 -0.249728 H 0.666855 -0.852758 -0.932014 C 0.054427 1.020475 -0.895875 H -0.225319 0.956838 -1.945029 H -0.805055 1.573351 -0.443107 H 0.972167 1.613186 -0.886217 Methanol-30water-NPT-pos-1_01883 FINAL SINGLE POINT ENERGY -115.606086068156 Magnitude (Debye) : 1.79964 O 0.274596 -0.227578 -0.258897 H 0.659224 -0.853429 -0.938282 C 0.059536 1.024529 -0.893619 H -0.218739 0.995769 -1.945169 H -0.796612 1.582189 -0.451436 H 0.968559 1.620241 -0.873536 Methanol-30water-NPT-pos-1_01884 FINAL SINGLE POINT ENERGY -115.606943995683 Magnitude (Debye) : 1.78282 O 0.269919 -0.232012 -0.268661 H 0.646178 -0.846646 -0.938031 C 0.064136 1.029010 -0.891340 H -0.212312 1.027302 -1.948577 H -0.781830 1.587143 -0.456499 H 0.967378 1.630646 -0.857317 Methanol-30water-NPT-pos-1_01885 FINAL SINGLE POINT ENERGY -115.607654983281 Magnitude (Debye) : 1.75910 O 0.265039 -0.236291 -0.278769 H 0.629964 -0.836195 -0.935382 C 0.068318 1.033886 -0.889219 H -0.205380 1.050582 -1.954111 H -0.763381 1.589083 -0.456611 H 0.969454 1.643836 -0.837532 Methanol-30water-NPT-pos-1_01886 FINAL SINGLE POINT ENERGY -115.607696287170 Magnitude (Debye) : 1.73678 O 0.259750 -0.240011 -0.288843 H 0.614104 -0.827798 -0.936391 C 0.072325 1.039113 -0.887477 H -0.197148 1.065339 -1.959845 H -0.744837 1.589521 -0.450175 H 0.974384 1.658383 -0.814574 Methanol-30water-NPT-pos-1_01887 FINAL SINGLE POINT ENERGY -115.607921802185 Magnitude (Debye) : 1.72279 O 0.253874 -0.242801 -0.298529 H 0.601869 -0.826711 -0.946563 C 0.076467 1.044659 -0.886283 H -0.186979 1.071904 -1.963805 H -0.729641 1.590012 -0.436168 H 0.980880 1.672328 -0.789225 Methanol-30water-NPT-pos-1_01888 FINAL SINGLE POINT ENERGY -115.608783766844 Magnitude (Debye) : 1.71998 O 0.247390 -0.244544 -0.307734 H 0.594191 -0.834242 -0.967180 C 0.080981 1.050519 -0.885658 H -0.174601 1.071189 -1.964586 H -0.719847 1.591372 -0.414727 H 0.987370 1.683690 -0.762544 Methanol-30water-NPT-pos-1_01889 FINAL SINGLE POINT ENERGY -115.609259758459 Magnitude (Debye) : 1.72669 O 0.240461 -0.245448 -0.316690 H 0.589093 -0.846667 -0.994104 C 0.085942 1.056724 -0.885424 H -0.160205 1.064605 -1.961726 H -0.715368 1.593186 -0.387522 H 0.992548 1.690915 -0.735706 Methanol-30water-NPT-pos-1_01890 FINAL SINGLE POINT ENERGY -115.608692233433 Magnitude (Debye) : 1.73782 O 0.233331 -0.245879 -0.325774 H 0.583376 -0.857971 -1.020729 C 0.091247 1.063304 -0.885218 H -0.144391 1.053916 -1.955855 H -0.714280 1.594051 -0.357555 H 0.995749 1.693158 -0.709836 Methanol-30water-NPT-pos-1_01891 FINAL SINGLE POINT ENERGY -115.607703597310 Magnitude (Debye) : 1.74728 O 0.226206 -0.246166 -0.335279 H 0.574535 -0.863138 -1.041558 C 0.096685 1.070249 -0.884572 H -0.128040 1.041064 -1.948550 H -0.713921 1.592347 -0.328447 H 0.997122 1.690386 -0.685867 Methanol-30water-NPT-pos-1_01892 FINAL SINGLE POINT ENERGY -115.607192519595 Magnitude (Debye) : 1.75067 O 0.219194 -0.246504 -0.345307 H 0.561620 -0.859757 -1.053979 C 0.102011 1.077464 -0.883034 H -0.112100 1.028001 -1.941847 H -0.711993 1.586975 -0.303581 H 0.997638 1.683345 -0.664437 Methanol-30water-NPT-pos-1_01893 FINAL SINGLE POINT ENERGY -115.607293302460 Magnitude (Debye) : 1.74659 O 0.212297 -0.246936 -0.355747 H 0.545352 -0.848387 -1.058650 C 0.106997 1.084766 -0.880289 H -0.097351 1.016568 -1.937487 H -0.707229 1.577759 -0.285462 H 0.998930 1.673384 -0.645840 Methanol-30water-NPT-pos-1_01894 FINAL SINGLE POINT ENERGY -115.607359065930 Magnitude (Debye) : 1.73681 O 0.205419 -0.247350 -0.366292 H 0.527960 -0.832378 -1.059338 C 0.111472 1.091906 -0.876239 H -0.084234 1.008440 -1.936184 H -0.699660 1.565558 -0.275343 H 1.002910 1.662154 -0.630072 Methanol-30water-NPT-pos-1_01895 FINAL SINGLE POINT ENERGY -115.606925783033 Magnitude (Debye) : 1.72521 O 0.198386 -0.247523 -0.376496 H 0.512714 -0.817078 -1.062075 C 0.115379 1.098602 -0.871034 H -0.072801 1.005102 -1.937344 H -0.690639 1.552201 -0.273064 H 1.011178 1.651178 -0.616965 Methanol-30water-NPT-pos-1_01896 FINAL SINGLE POINT ENERGY -115.606494377945 Magnitude (Debye) : 1.71600 O 0.191028 -0.247237 -0.385934 H 0.502755 -0.807633 -1.072718 C 0.118817 1.104583 -0.865010 H -0.062810 1.007781 -1.939392 H -0.682648 1.540260 -0.277109 H 1.024351 1.641433 -0.606366 Methanol-30water-NPT-pos-1_01897 FINAL SINGLE POINT ENERGY -115.606525085138 Magnitude (Debye) : 1.71217 O 0.183281 -0.246475 -0.394442 H 0.499392 -0.805780 -1.093161 C 0.122053 1.109638 -0.858592 H -0.053893 1.017324 -1.940463 H -0.678729 1.532594 -0.285014 H 1.041664 1.633143 -0.598241 Methanol-30water-NPT-pos-1_01898 FINAL SINGLE POINT ENERGY -115.606547997838 Magnitude (Debye) : 1.71499 O 0.175231 -0.245485 -0.402219 H 0.501370 -0.808622 -1.119690 C 0.125430 1.113648 -0.852154 H -0.045694 1.034071 -1.939077 H -0.681382 1.531623 -0.294223 H 1.061100 1.625903 -0.592617 Methanol-30water-NPT-pos-1_01899 FINAL SINGLE POINT ENERGY -115.606365589671 Magnitude (Debye) : 1.72394 O 0.167044 -0.244633 -0.409663 H 0.505957 -0.810952 -1.145594 C 0.129206 1.116624 -0.845912 H -0.037960 1.057782 -1.934558 H -0.691199 1.538520 -0.303128 H 1.080013 1.619042 -0.589412 Methanol-30water-NPT-pos-1_01900 FINAL SINGLE POINT ENERGY -115.606430879896 Magnitude (Debye) : 1.73699 O 0.158868 -0.244211 -0.417140 H 0.510502 -0.808324 -1.164919 C 0.133428 1.118711 -0.839882 H -0.030567 1.087650 -1.927156 H -0.706127 1.552775 -0.311587 H 1.095908 1.611989 -0.588254 Methanol-30water-NPT-pos-1_01901 FINAL SINGLE POINT ENERGY -115.607089994029 Magnitude (Debye) : 1.75113 O 0.150779 -0.244344 -0.424853 H 0.513316 -0.798598 -1.174506 C 0.137928 1.120153 -0.833938 H -0.023505 1.122380 -1.917884 H -0.722068 1.572454 -0.320483 H 1.107081 1.604502 -0.588407 Methanol-30water-NPT-pos-1_01902 FINAL SINGLE POINT ENERGY -115.608116319835 Magnitude (Debye) : 1.76311 O 0.142765 -0.244980 -0.432809 H 0.514009 -0.782240 -1.174516 C 0.142405 1.121226 -0.827925 H -0.016820 1.160320 -1.908141 H -0.734396 1.594923 -0.330777 H 1.112980 1.596747 -0.588787 Methanol-30water-NPT-pos-1_01903 FINAL SINGLE POINT ENERGY -115.608860709090 Magnitude (Debye) : 1.77063 O 0.134722 -0.245909 -0.440824 H 0.513638 -0.762104 -1.168273 C 0.146528 1.122190 -0.821762 H -0.010534 1.199599 -1.899214 H -0.739371 1.617607 -0.342789 H 1.114293 1.589263 -0.588069 Methanol-30water-NPT-pos-1_01904 FINAL SINGLE POINT ENERGY -115.608892409208 Magnitude (Debye) : 1.77339 O 0.126472 -0.246811 -0.448572 H 0.514593 -0.742746 -1.161503 C 0.150013 1.123256 -0.815494 H -0.004572 1.238242 -1.891830 H -0.734965 1.638507 -0.355935 H 1.112752 1.582844 -0.584864 Methanol-30water-NPT-pos-1_01905 FINAL SINGLE POINT ENERGY -115.608642383951 Magnitude (Debye) : 1.77284 O 0.117815 -0.247358 -0.455709 H 0.519719 -0.728833 -1.160238 C 0.152677 1.124576 -0.809301 H 0.001279 1.274267 -1.885980 H -0.721184 1.656516 -0.368752 H 1.110642 1.578296 -0.577929 Methanol-30water-NPT-pos-1_01906 FINAL SINGLE POINT ENERGY -115.608603318004 Magnitude (Debye) : 1.77067 O 0.108649 -0.247371 -0.462090 H 0.530398 -0.722667 -1.167345 C 0.154510 1.126234 -0.803446 H 0.007358 1.305816 -1.881058 H -0.700069 1.671563 -0.379071 H 1.110064 1.576129 -0.566410 Methanol-30water-NPT-pos-1_01907 FINAL SINGLE POINT ENERGY -115.608273320710 Magnitude (Debye) : 1.76773 O 0.099058 -0.246899 -0.467892 H 0.545044 -0.722821 -1.180464 C 0.155712 1.128246 -0.798211 H 0.014054 1.331310 -1.876223 H -0.675365 1.684599 -0.384295 H 1.112199 1.576249 -0.550044 Methanol-30water-NPT-pos-1_01908 FINAL SINGLE POINT ENERGY -115.607352612159 Magnitude (Debye) : 1.76426 O 0.089276 -0.246136 -0.473493 H 0.559794 -0.725466 -1.193873 C 0.156658 1.130573 -0.793814 H 0.021716 1.349640 -1.870771 H -0.651664 1.697229 -0.381878 H 1.116928 1.577863 -0.529242 Methanol-30water-NPT-pos-1_01909 FINAL SINGLE POINT ENERGY -115.606656952624 Magnitude (Debye) : 1.76034 O 0.079550 -0.245270 -0.479249 H 0.570547 -0.726800 -1.202058 C 0.157776 1.133173 -0.790336 H 0.030548 1.360323 -1.864405 H -0.632933 1.710865 -0.370055 H 1.123024 1.579646 -0.505015 Methanol-30water-NPT-pos-1_01910 FINAL SINGLE POINT ENERGY -115.607036738216 Magnitude (Debye) : 1.75604 O 0.070053 -0.244393 -0.485351 H 0.574526 -0.724581 -1.201980 C 0.159365 1.136060 -0.787658 H 0.040538 1.363595 -1.857353 H -0.620931 1.725637 -0.348651 H 1.128734 1.580114 -0.478764 Methanol-30water-NPT-pos-1_01911 FINAL SINGLE POINT ENERGY -115.608229384253 Magnitude (Debye) : 1.75132 O 0.060832 -0.243481 -0.491784 H 0.570983 -0.718614 -1.193749 C 0.161503 1.139329 -0.785454 H 0.051437 1.360397 -1.850363 H -0.614662 1.739899 -0.319452 H 1.132439 1.577985 -0.452020 Methanol-30water-NPT-pos-1_01912 FINAL SINGLE POINT ENERGY -115.609171628959 Magnitude (Debye) : 1.74616 O 0.051801 -0.242400 -0.498339 H 0.561402 -0.710731 -1.180487 C 0.164074 1.143110 -0.783265 H 0.062808 1.352250 -1.844533 H -0.611307 1.750855 -0.285781 H 1.133150 1.572451 -0.426221 Methanol-30water-NPT-pos-1_01913 FINAL SINGLE POINT ENERGY -115.609201159496 Magnitude (Debye) : 1.74083 O 0.042758 -0.240936 -0.504659 H 0.549197 -0.704388 -1.167588 C 0.166874 1.147484 -0.780620 H 0.074137 1.341030 -1.840952 H -0.607778 1.755769 -0.251557 H 1.130788 1.563298 -0.402531 Methanol-30water-NPT-pos-1_01914 FINAL SINGLE POINT ENERGY -115.608782038547 Magnitude (Debye) : 1.73569 O 0.033460 -0.238867 -0.510359 H 0.538443 -0.703432 -1.160864 C 0.169682 1.152424 -0.777163 H 0.084946 1.328688 -1.840179 H -0.601879 1.752922 -0.220374 H 1.126274 1.550923 -0.381720 Methanol-30water-NPT-pos-1_01915 FINAL SINGLE POINT ENERGY -115.608622647511 Magnitude (Debye) : 1.73047 O 0.023766 -0.236099 -0.515215 H 0.531512 -0.709968 -1.163556 C 0.172315 1.157777 -0.772745 H 0.094882 1.317034 -1.841822 H -0.592831 1.742046 -0.194863 H 1.121415 1.536240 -0.364115 Methanol-30water-NPT-pos-1_01916 FINAL SINGLE POINT ENERGY -115.608328324363 Magnitude (Debye) : 1.72407 O 0.013750 -0.232762 -0.519298 H 0.527324 -0.722727 -1.174309 C 0.174659 1.163273 -0.767440 H 0.103739 1.307611 -1.844484 H -0.581369 1.724386 -0.176319 H 1.118535 1.520473 -0.349649 Methanol-30water-NPT-pos-1_01917 FINAL SINGLE POINT ENERGY -115.607228767011 Magnitude (Debye) : 1.71552 O 0.003645 -0.229161 -0.522892 H 0.522209 -0.737801 -1.188418 C 0.176715 1.168552 -0.761509 H 0.111436 1.301673 -1.846174 H -0.569626 1.702554 -0.164523 H 1.119858 1.504873 -0.338035 Methanol-30water-NPT-pos-1_01918 FINAL SINGLE POINT ENERGY -115.605686810400 Magnitude (Debye) : 1.70496 O -0.006301 -0.225630 -0.526314 H 0.512300 -0.750857 -1.200848 C 0.178630 1.173219 -0.755305 H 0.117971 1.300184 -1.844970 H -0.560749 1.680156 -0.157832 H 1.126730 1.490423 -0.329035 Methanol-30water-NPT-pos-1_01919 FINAL SINGLE POINT ENERGY -115.604802179051 Magnitude (Debye) : 1.69359 O -0.015928 -0.222425 -0.529775 H 0.495197 -0.758864 -1.208340 C 0.180676 1.176908 -0.749159 H 0.123381 1.303814 -1.839625 H -0.558058 1.661067 -0.153738 H 1.139025 1.477654 -0.322659 Methanol-30water-NPT-pos-1_01920 FINAL SINGLE POINT ENERGY -115.605275584378 Magnitude (Debye) : 1.68294 O -0.025193 -0.219666 -0.533336 H 0.470521 -0.760786 -1.210132 C 0.183150 1.179370 -0.743254 H 0.127696 1.312932 -1.829925 H -0.563670 1.648358 -0.150006 H 1.155085 1.466670 -0.319154 Methanol-30water-NPT-pos-1_01921 FINAL SINGLE POINT ENERGY -115.606649021043 Magnitude (Debye) : 1.67447 O -0.034167 -0.217330 -0.536908 H 0.439869 -0.757708 -1.207963 C 0.186216 1.180536 -0.737546 H 0.130915 1.327616 -1.816767 H -0.577153 1.643357 -0.145855 H 1.172262 1.457313 -0.318779 Methanol-30water-NPT-pos-1_01922 FINAL SINGLE POINT ENERGY -115.607785357638 Magnitude (Debye) : 1.66938 O -0.043016 -0.215261 -0.540271 H 0.406407 -0.752583 -1.205685 C 0.189822 1.180514 -0.731792 H 0.132992 1.347654 -1.801892 H -0.595314 1.645492 -0.142242 H 1.187759 1.449355 -0.321533 Methanol-30water-NPT-pos-1_01923 FINAL SINGLE POINT ENERGY -115.608202597396 Magnitude (Debye) : 1.66831 O -0.051937 -0.213234 -0.543146 H 0.373916 -0.749318 -1.208153 C 0.193733 1.179527 -0.725688 H 0.133864 1.372531 -1.787311 H -0.613382 1.652963 -0.140999 H 1.199408 1.442613 -0.326974 Methanol-30water-NPT-pos-1_01924 FINAL SINGLE POINT ENERGY -115.608388079943 Magnitude (Debye) : 1.67062 O -0.061071 -0.211067 -0.545332 H 0.345172 -0.750881 -1.218996 C 0.197632 1.177833 -0.719037 H 0.133501 1.401347 -1.774537 H -0.626676 1.663645 -0.143666 H 1.206158 1.437008 -0.334184 Methanol-30water-NPT-pos-1_01925 FINAL SINGLE POINT ENERGY -115.608549100799 Magnitude (Debye) : 1.67417 O -0.070413 -0.208757 -0.546852 H 0.320567 -0.757306 -1.238256 C 0.201199 1.175680 -0.711848 H 0.131963 1.432728 -1.763984 H -0.631806 1.675713 -0.150752 H 1.208252 1.432560 -0.341856 Methanol-30water-NPT-pos-1_01926 FINAL SINGLE POINT ENERGY -115.608243742544 Magnitude (Debye) : 1.67610 O -0.079831 -0.206490 -0.547967 H 0.298329 -0.765557 -1.262165 C 0.204164 1.173283 -0.704353 H 0.129449 1.464791 -1.754887 H -0.627244 1.687989 -0.161518 H 1.207103 1.429363 -0.348463 Methanol-30water-NPT-pos-1_01927 FINAL SINGLE POINT ENERGY -115.607390019416 Magnitude (Debye) : 1.67449 O -0.089159 -0.204517 -0.549033 H 0.276112 -0.771418 -1.285379 C 0.206355 1.170809 -0.696935 H 0.126312 1.495293 -1.745803 H -0.613476 1.700093 -0.174036 H 1.204868 1.427488 -0.352512 Methanol-30water-NPT-pos-1_01928 FINAL SINGLE POINT ENERGY -115.606522956006 Magnitude (Debye) : 1.66968 O -0.098276 -0.203037 -0.550343 H 0.252357 -0.771495 -1.303413 C 0.207743 1.168369 -0.690024 H 0.123023 1.521929 -1.735363 H -0.592860 1.712491 -0.185436 H 1.203749 1.426842 -0.352842 Methanol-30water-NPT-pos-1_01929 FINAL SINGLE POINT ENERGY -115.606243547333 Magnitude (Debye) : 1.66398 O -0.107139 -0.202129 -0.552047 H 0.226805 -0.764232 -1.313928 C 0.208468 1.166014 -0.683988 H 0.120101 1.542706 -1.722890 H -0.569098 1.726318 -0.192339 H 1.205207 1.427001 -0.348891 Methanol-30water-NPT-pos-1_01930 FINAL SINGLE POINT ENERGY -115.606714479939 Magnitude (Debye) : 1.66033 O -0.115773 -0.201737 -0.554120 H 0.200454 -0.750179 -1.317195 C 0.208804 1.163775 -0.679047 H 0.118021 1.556269 -1.708702 H -0.546142 1.742832 -0.191605 H 1.209450 1.427136 -0.340825 Methanol-30water-NPT-pos-1_01931 FINAL SINGLE POINT ENERGY -115.607521782582 Magnitude (Debye) : 1.66127 O -0.124267 -0.201681 -0.556367 H 0.175351 -0.731843 -1.316109 C 0.209038 1.161722 -0.675199 H 0.117121 1.562119 -1.694114 H -0.526714 1.762462 -0.181311 H 1.215469 1.426099 -0.329470 Methanol-30water-NPT-pos-1_01932 FINAL SINGLE POINT ENERGY -115.608046339633 Magnitude (Debye) : 1.66820 O -0.132745 -0.201693 -0.558455 H 0.154160 -0.713073 -1.315607 C 0.209345 1.160009 -0.672197 H 0.117518 1.560675 -1.681182 H -0.511263 1.783995 -0.161516 H 1.221568 1.422650 -0.316073 Methanol-30water-NPT-pos-1_01933 FINAL SINGLE POINT ENERGY -115.608196570122 Magnitude (Debye) : 1.68101 O -0.141320 -0.201510 -0.560036 H 0.139329 -0.697624 -1.320841 C 0.209755 1.158848 -0.669609 H 0.119099 1.553127 -1.672207 H -0.498208 1.804625 -0.134272 H 1.226064 1.415723 -0.302032 Methanol-30water-NPT-pos-1_01934 FINAL SINGLE POINT ENERGY -115.608266371014 Magnitude (Debye) : 1.69802 O -0.150037 -0.200999 -0.560934 H 0.131977 -0.687162 -1.334225 C 0.210195 1.158438 -0.666947 H 0.121583 1.541097 -1.669026 H -0.485172 1.820931 -0.102886 H 1.227872 1.404633 -0.288654 Methanol-30water-NPT-pos-1_01935 FINAL SINGLE POINT ENERGY -115.608159269521 Magnitude (Debye) : 1.71626 O -0.158829 -0.200226 -0.561265 H 0.131300 -0.680293 -1.353595 C 0.210561 1.158890 -0.663823 H 0.124643 1.526193 -1.672237 H -0.470208 1.830026 -0.070943 H 1.226833 1.389186 -0.276997 Methanol-30water-NPT-pos-1_01936 FINAL SINGLE POINT ENERGY -115.607710792396 Magnitude (Debye) : 1.73252 O -0.167563 -0.199382 -0.561358 H 0.135108 -0.673758 -1.373547 C 0.210746 1.160199 -0.660052 H 0.128019 1.509672 -1.680718 H -0.452456 1.830310 -0.041531 H 1.223797 1.369677 -0.267778 Methanol-30water-NPT-pos-1_01937 FINAL SINGLE POINT ENERGY -115.607178528646 Magnitude (Debye) : 1.74509 O -0.176095 -0.198662 -0.561565 H 0.140919 -0.664495 -1.388426 C 0.210673 1.162234 -0.655678 H 0.131550 1.492415 -1.691808 H -0.432329 1.821769 -0.016730 H 1.220447 1.346795 -0.261353 Methanol-30water-NPT-pos-1_01938 FINAL SINGLE POINT ENERGY -115.606938752759 Magnitude (Debye) : 1.75478 O -0.184322 -0.198188 -0.562123 H 0.146808 -0.650906 -1.394490 C 0.210323 1.164742 -0.650927 H 0.135139 1.475135 -1.702111 H -0.411431 1.805998 0.002699 H 1.218869 1.321457 -0.257799 Methanol-30water-NPT-pos-1_01939 FINAL SINGLE POINT ENERGY -115.606985758186 Magnitude (Debye) : 1.76407 O -0.192205 -0.197991 -0.563098 H 0.151835 -0.633183 -1.390779 C 0.209776 1.167366 -0.646122 H 0.138687 1.458630 -1.708517 H -0.392311 1.786009 0.017440 H 1.220904 1.294645 -0.257073 Methanol-30water-NPT-pos-1_01940 FINAL SINGLE POINT ENERGY -115.606964771770 Magnitude (Debye) : 1.77543 O -0.199775 -0.198009 -0.564376 H 0.156229 -0.613172 -1.379257 C 0.209230 1.169687 -0.641586 H 0.142045 1.443921 -1.709014 H -0.377969 1.765728 0.029422 H 1.227464 1.267297 -0.259178 Methanol-30water-NPT-pos-1_01941 FINAL SINGLE POINT ENERGY -115.606588910397 Magnitude (Debye) : 1.78993 O -0.207138 -0.198109 -0.565690 H 0.161378 -0.593963 -1.364421 C 0.208969 1.171296 -0.637541 H 0.144991 1.432261 -1.703150 H -0.370990 1.749042 0.041043 H 1.238125 1.240306 -0.264230 Methanol-30water-NPT-pos-1_01942 FINAL SINGLE POINT ENERGY -115.606074163680 Magnitude (Debye) : 1.80722 O -0.214440 -0.198126 -0.566705 H 0.169386 -0.579058 -1.351910 C 0.209256 1.171883 -0.633991 H 0.147216 1.425035 -1.692127 H -0.372429 1.738537 0.053855 H 1.251230 1.214574 -0.272352 Methanol-30water-NPT-pos-1_01943 FINAL SINGLE POINT ENERGY -115.605767059256 Magnitude (Debye) : 1.82605 O -0.221798 -0.197936 -0.567184 H 0.181885 -0.571040 -1.345820 C 0.210223 1.171292 -0.630680 H 0.148332 1.423592 -1.678497 H -0.381095 1.734654 0.067505 H 1.264482 1.191044 -0.283475 Methanol-30water-NPT-pos-1_01944 FINAL SINGLE POINT ENERGY -115.605524254261 Magnitude (Debye) : 1.84451 O -0.229204 -0.197536 -0.567155 H 0.198599 -0.570372 -1.346121 C 0.211832 1.169521 -0.627177 H 0.147912 1.429003 -1.665399 H -0.393865 1.735907 0.079863 H 1.275692 1.170660 -0.297174 Methanol-30water-NPT-pos-1_01945 FINAL SINGLE POINT ENERGY -115.605099431328 Magnitude (Debye) : 1.85973 O -0.236507 -0.197030 -0.566898 H 0.217066 -0.575458 -1.348751 C 0.213911 1.166664 -0.623079 H 0.145565 1.441745 -1.655347 H -0.406837 1.739883 0.088211 H 1.283378 1.154247 -0.312628 Methanol-30water-NPT-pos-1_01946 FINAL SINGLE POINT ENERGY -115.604811005197 Magnitude (Debye) : 1.86812 O -0.243488 -0.196563 -0.566779 H 0.233873 -0.583850 -1.348279 C 0.216215 1.162873 -0.618210 H 0.141040 1.461387 -1.649070 H -0.416503 1.744263 0.090488 H 1.287096 1.142398 -0.328703 Methanol-30water-NPT-pos-1_01947 FINAL SINGLE POINT ENERGY -115.605210508970 Magnitude (Debye) : 1.86664 O -0.249950 -0.196248 -0.567081 H 0.246149 -0.593445 -1.340543 C 0.218478 1.158334 -0.612692 H 0.134316 1.486434 -1.645147 H -0.420495 1.747426 0.086007 H 1.287477 1.135393 -0.344097 Methanol-30water-NPT-pos-1_01948 FINAL SINGLE POINT ENERGY -115.606368781913 Magnitude (Debye) : 1.85432 O -0.255782 -0.196134 -0.567917 H 0.252491 -0.603116 -1.323877 C 0.220460 1.153257 -0.606900 H 0.125629 1.514502 -1.640759 H -0.417910 1.748719 0.075660 H 1.286013 1.133171 -0.357519 Methanol-30water-NPT-pos-1_01949 FINAL SINGLE POINT ENERGY -115.607762459980 Magnitude (Debye) : 1.83294 O -0.260985 -0.196196 -0.569222 H 0.253332 -0.612945 -1.299324 C 0.221994 1.147843 -0.601335 H 0.115429 1.542774 -1.633007 H -0.409373 1.748526 0.061841 H 1.284601 1.135360 -0.367882 Methanol-30water-NPT-pos-1_01950 FINAL SINGLE POINT ENERGY -115.608647758182 Magnitude (Debye) : 1.80642 O -0.265675 -0.196333 -0.570774 H 0.250927 -0.624277 -1.270279 C 0.223037 1.142248 -0.596495 H 0.104291 1.568567 -1.620040 H -0.396857 1.748163 0.048129 H 1.284917 1.141326 -0.374464 Methanol-30water-NPT-pos-1_01951 FINAL SINGLE POINT ENERGY -115.608842532300 Magnitude (Debye) : 1.77919 O -0.270053 -0.196387 -0.572254 H 0.248814 -0.639401 -1.241469 C 0.223680 1.136573 -0.592769 H 0.092812 1.589795 -1.601641 H -0.383116 1.749432 0.038623 H 1.287790 1.150234 -0.377009 Methanol-30water-NPT-pos-1_01952 FINAL SINGLE POINT ENERGY -115.608859078388 Magnitude (Debye) : 1.75461 O -0.274316 -0.196210 -0.573376 H 0.250387 -0.660512 -1.216988 C 0.224104 1.130892 -0.590339 H 0.081502 1.605281 -1.579321 H -0.370669 1.753731 0.036867 H 1.292894 1.161094 -0.375725 Methanol-30water-NPT-pos-1_01953 FINAL SINGLE POINT ENERGY -115.608959013543 Magnitude (Debye) : 1.73413 O -0.278539 -0.195763 -0.574033 H 0.256951 -0.688031 -1.198011 C 0.224485 1.125318 -0.589107 H 0.070683 1.614893 -1.556039 H -0.360702 1.761012 0.044665 H 1.298907 1.172809 -0.371188 Methanol-30water-NPT-pos-1_01954 FINAL SINGLE POINT ENERGY -115.608595851752 Magnitude (Debye) : 1.71737 O -0.282621 -0.195185 -0.574332 H 0.266866 -0.719636 -1.182231 C 0.224915 1.120044 -0.588712 H 0.060430 1.619448 -1.535568 H -0.352663 1.769336 0.061507 H 1.304042 1.184229 -0.364203 Methanol-30water-NPT-pos-1_01955 FINAL SINGLE POINT ENERGY -115.607581990182 Magnitude (Debye) : 1.70249 O -0.286354 -0.194734 -0.574484 H 0.276765 -0.751160 -1.165691 C 0.225402 1.115315 -0.588644 H 0.050617 1.620336 -1.521513 H -0.344858 1.775511 0.084976 H 1.306665 1.194231 -0.355697 Methanol-30water-NPT-pos-1_01956 FINAL SINGLE POINT ENERGY -115.606715141434 Magnitude (Debye) : 1.68728 O -0.289544 -0.194678 -0.574659 H 0.283511 -0.778426 -1.145088 C 0.225896 1.111381 -0.588422 H 0.041083 1.618887 -1.516134 H -0.335490 1.776302 0.111740 H 1.305778 1.201807 -0.346632 Methanol-30water-NPT-pos-1_01957 FINAL SINGLE POINT ENERGY -115.606812281856 Magnitude (Debye) : 1.67055 O -0.292090 -0.195203 -0.574914 H 0.285481 -0.798666 -1.118965 C 0.226312 1.108462 -0.587747 H 0.031846 1.615766 -1.519468 H -0.323449 1.769443 0.138486 H 1.301288 1.206139 -0.337941 Methanol-30water-NPT-pos-1_01958 FINAL SINGLE POINT ENERGY -115.607832671822 Magnitude (Debye) : 1.65335 O -0.294012 -0.196375 -0.575190 H 0.283043 -0.811218 -1.087923 C 0.226540 1.106720 -0.586559 H 0.023223 1.610826 -1.529307 H -0.308646 1.754150 0.162563 H 1.294093 1.206672 -0.330463 Methanol-30water-NPT-pos-1_01959 FINAL SINGLE POINT ENERGY -115.608969563689 Magnitude (Debye) : 1.63908 O -0.295459 -0.198123 -0.575328 H 0.278555 -0.817728 -1.054352 C 0.226465 1.106215 -0.585007 H 0.015744 1.603467 -1.542062 H -0.292042 1.731247 0.182394 H 1.285962 1.203136 -0.324883 Methanol-30water-NPT-pos-1_01960 FINAL SINGLE POINT ENERGY -115.609429001048 Magnitude (Debye) : 1.63211 O -0.296676 -0.200255 -0.575115 H 0.275872 -0.821769 -1.021767 C 0.225999 1.106856 -0.583366 H 0.009963 1.593206 -1.553984 H -0.275493 1.703048 0.197732 H 1.279168 1.195533 -0.321719 Methanol-30water-NPT-pos-1_01961 FINAL SINGLE POINT ENERGY -115.609290473978 Magnitude (Debye) : 1.63524 O -0.297925 -0.202550 -0.574359 H 0.279045 -0.827458 -0.993592 C 0.225126 1.108394 -0.581952 H 0.006259 1.580107 -1.562157 H -0.261431 1.673005 0.209678 H 1.275854 1.184095 -0.321345 Methanol-30water-NPT-pos-1_01962 FINAL SINGLE POINT ENERGY -115.609051392895 Magnitude (Debye) : 1.64805 O -0.299359 -0.204896 -0.572985 H 0.290217 -0.837070 -0.971596 C 0.223932 1.110454 -0.581034 H 0.004707 1.564961 -1.565098 H -0.252324 1.645045 0.220280 H 1.277277 1.169240 -0.324056 Methanol-30water-NPT-pos-1_01963 FINAL SINGLE POINT ENERGY -115.608728986811 Magnitude (Debye) : 1.66748 O -0.300921 -0.207394 -0.571077 H 0.308145 -0.849375 -0.955150 C 0.222601 1.112612 -0.580730 H 0.005021 1.549252 -1.562990 H -0.249914 1.622605 0.231526 H 1.283256 1.151567 -0.330087 Methanol-30water-NPT-pos-1_01964 FINAL SINGLE POINT ENERGY -115.608041342856 Magnitude (Debye) : 1.68964 O -0.302392 -0.210300 -0.568814 H 0.328897 -0.860490 -0.942111 C 0.221346 1.114481 -0.580915 H 0.006557 1.534968 -1.557587 H -0.254489 1.607719 0.244070 H 1.292172 1.131872 -0.339553 Methanol-30water-NPT-pos-1_01965 FINAL SINGLE POINT ENERGY -115.607145269282 Magnitude (Debye) : 1.71148 O -0.303519 -0.213871 -0.566373 H 0.348005 -0.866304 -0.930349 C 0.220337 1.115762 -0.581217 H 0.008419 1.524250 -1.551720 H -0.264649 1.600678 0.256580 H 1.301532 1.111152 -0.352333 Methanol-30water-NPT-pos-1_01966 FINAL SINGLE POINT ENERGY -115.606614478810 Magnitude (Debye) : 1.73138 O -0.304124 -0.218242 -0.563868 H 0.362226 -0.864360 -0.918697 C 0.219650 1.116264 -0.581159 H 0.009676 1.518864 -1.548280 H -0.277786 1.600442 0.266273 H 1.308807 1.090545 -0.367985 Methanol-30water-NPT-pos-1_01967 FINAL SINGLE POINT ENERGY -115.606858074099 Magnitude (Debye) : 1.74901 O -0.304160 -0.223382 -0.561334 H 0.370382 -0.854600 -0.907204 C 0.219252 1.115900 -0.580373 H 0.009651 1.519632 -1.548928 H -0.290949 1.605379 0.270181 H 1.312166 1.071223 -0.385735 Methanol-30water-NPT-pos-1_01968 FINAL SINGLE POINT ENERGY -115.607593126393 Magnitude (Debye) : 1.76492 O -0.303725 -0.229087 -0.558741 H 0.373604 -0.839385 -0.897042 C 0.219008 1.114679 -0.578769 H 0.008135 1.526085 -1.553225 H -0.301597 1.613878 0.266284 H 1.310945 1.054271 -0.404549 Methanol-30water-NPT-pos-1_01969 FINAL SINGLE POINT ENERGY -115.608154434300 Magnitude (Debye) : 1.78010 O -0.303045 -0.235018 -0.556001 H 0.375049 -0.822923 -0.890202 C 0.218708 1.112677 -0.576549 H 0.005366 1.536575 -1.558854 H -0.308057 1.624689 0.254108 H 1.305786 1.040578 -0.423235 Methanol-30water-NPT-pos-1_01970 FINAL SINGLE POINT ENERGY -115.608296861666 Magnitude (Debye) : 1.79532 O -0.302388 -0.240790 -0.553014 H 0.378692 -0.809901 -0.888842 C 0.218114 1.109990 -0.574127 H 0.001814 1.548786 -1.562761 H -0.309727 1.637098 0.234875 H 1.298479 1.030770 -0.440578 Methanol-30water-NPT-pos-1_01971 FINAL SINGLE POINT ENERGY -115.608241796739 Magnitude (Debye) : 1.81032 O -0.301923 -0.246115 -0.549719 H 0.387011 -0.803370 -0.894233 C 0.217024 1.106680 -0.571990 H -0.002053 1.560339 -1.562426 H -0.307078 1.650979 0.211335 H 1.291474 1.025188 -0.455474 Methanol-30water-NPT-pos-1_01972 FINAL SINGLE POINT ENERGY -115.607991888731 Magnitude (Debye) : 1.82362 O -0.301595 -0.250909 -0.546159 H 0.398992 -0.803226 -0.905861 C 0.215331 1.102755 -0.570587 H -0.005936 1.569279 -1.556696 H -0.301431 1.666681 0.187260 H 1.287107 1.023916 -0.467060 Methanol-30water-NPT-pos-1_01973 FINAL SINGLE POINT ENERGY -115.607424065370 Magnitude (Debye) : 1.83300 O -0.301144 -0.255263 -0.542464 H 0.410525 -0.806755 -0.921594 C 0.213057 1.098181 -0.570225 H -0.009776 1.574363 -1.546118 H -0.294431 1.684630 0.166563 H 1.286751 1.026847 -0.474794 Methanol-30water-NPT-pos-1_01974 FINAL SINGLE POINT ENERGY -115.606801684835 Magnitude (Debye) : 1.83641 O -0.300267 -0.259328 -0.538785 H 0.416773 -0.810602 -0.938777 C 0.210342 1.092932 -0.570982 H -0.013765 1.575189 -1.532855 H -0.287323 1.704652 0.152181 H 1.290280 1.033716 -0.478485 Methanol-30water-NPT-pos-1_01975 FINAL SINGLE POINT ENERGY -115.606511631064 Magnitude (Debye) : 1.83252 O -0.298746 -0.263210 -0.535231 H 0.414320 -0.812398 -0.955294 C 0.207386 1.087059 -0.572676 H -0.018310 1.572153 -1.520242 H -0.280412 1.725354 0.145231 H 1.296134 1.044093 -0.478270 Methanol-30water-NPT-pos-1_01976 FINAL SINGLE POINT ENERGY -115.606659950586 Magnitude (Debye) : 1.82095 O -0.296516 -0.266929 -0.531830 H 0.402155 -0.811463 -0.970188 C 0.204393 1.080724 -0.574934 H -0.023912 1.566176 -1.511949 H -0.273123 1.744110 0.144955 H 1.301952 1.057340 -0.474581 Methanol-30water-NPT-pos-1_01977 FINAL SINGLE POINT ENERGY -115.607094352977 Magnitude (Debye) : 1.80230 O -0.293672 -0.270411 -0.528524 H 0.381772 -0.808893 -0.983922 C 0.201532 1.074181 -0.577343 H -0.030956 1.558218 -1.510819 H -0.264582 1.757739 0.149396 H 1.305394 1.072608 -0.468111 Methanol-30water-NPT-pos-1_01978 FINAL SINGLE POINT ENERGY -115.607592404498 Magnitude (Debye) : 1.77837 O -0.290438 -0.273511 -0.525169 H 0.356628 -0.807215 -0.998319 C 0.198914 1.067738 -0.579611 H -0.039480 1.548744 -1.517793 H -0.254270 1.763435 0.156272 H 1.304817 1.088878 -0.459756 Methanol-30water-NPT-pos-1_01979 FINAL SINGLE POINT ENERGY -115.608098454747 Magnitude (Debye) : 1.75192 O -0.287078 -0.276066 -0.521578 H 0.330831 -0.809466 -1.015956 C 0.196577 1.061695 -0.581657 H -0.049059 1.537510 -1.531515 H -0.242417 1.759482 0.163663 H 1.299689 1.105060 -0.450538 Methanol-30water-NPT-pos-1_01980 FINAL SINGLE POINT ENERGY -115.608639123983 Magnitude (Debye) : 1.72594 O -0.283775 -0.277995 -0.517604 H 0.307169 -0.817589 -1.038791 C 0.194495 1.056276 -0.583600 H -0.058911 1.523831 -1.548906 H -0.230118 1.745629 0.170438 H 1.290707 1.120096 -0.441505 Methanol-30water-NPT-pos-1_01981 FINAL SINGLE POINT ENERGY -115.608898844654 Magnitude (Debye) : 1.70254 O -0.280532 -0.279399 -0.513232 H 0.285604 -0.830970 -1.066649 C 0.192608 1.051573 -0.585690 H -0.068158 1.507115 -1.566291 H -0.219231 1.723147 0.176466 H 1.279657 1.133076 -0.433638 Methanol-30water-NPT-pos-1_01982 FINAL SINGLE POINT ENERGY -115.608494304736 Magnitude (Debye) : 1.68245 O -0.277202 -0.280549 -0.508600 H 0.263694 -0.846509 -1.096987 C 0.190853 1.047531 -0.588226 H -0.076075 1.487304 -1.580480 H -0.212097 1.694600 0.182592 H 1.268995 1.143314 -0.427771 Methanol-30water-NPT-pos-1_01983 FINAL SINGLE POINT ENERGY -115.607753362446 Magnitude (Debye) : 1.66531 O -0.273603 -0.281802 -0.503917 H 0.238467 -0.860191 -1.126186 C 0.189197 1.043985 -0.591461 H -0.082274 1.465068 -1.589481 H -0.211050 1.663244 0.190229 H 1.261166 1.150393 -0.424547 Methanol-30water-NPT-pos-1_01984 FINAL SINGLE POINT ENERGY -115.607420313688 Magnitude (Debye) : 1.65062 O -0.269613 -0.283485 -0.499363 H 0.207990 -0.868769 -1.151170 C 0.187653 1.040734 -0.595504 H -0.086794 1.441783 -1.592849 H -0.217751 1.632124 0.200507 H 1.257829 1.154158 -0.424398 Methanol-30water-NPT-pos-1_01985 FINAL SINGLE POINT ENERGY -115.607807341096 Magnitude (Debye) : 1.63814 O -0.265212 -0.285834 -0.495031 H 0.171935 -0.870707 -1.170468 C 0.186274 1.037624 -0.600226 H -0.090120 1.419364 -1.591733 H -0.232537 1.603223 0.213259 H 1.259284 1.154677 -0.427554 Methanol-30water-NPT-pos-1_01986 FINAL SINGLE POINT ENERGY -115.608395659587 Magnitude (Debye) : 1.62811 O -0.260469 -0.288963 -0.490904 H 0.131459 -0.866457 -1.184648 C 0.185128 1.034578 -0.605243 H -0.093104 1.399975 -1.588612 H -0.254162 1.577192 0.226562 H 1.264407 1.152206 -0.434046 Methanol-30water-NPT-pos-1_01987 FINAL SINGLE POINT ENERGY -115.608533993844 Magnitude (Debye) : 1.62120 O -0.255520 -0.292863 -0.486861 H 0.088698 -0.858238 -1.196269 C 0.184267 1.031574 -0.610020 H -0.096768 1.385629 -1.586564 H -0.280108 1.553811 0.237268 H 1.271125 1.147156 -0.443690 Methanol-30water-NPT-pos-1_01988 FINAL SINGLE POINT ENERGY -115.608204175236 Magnitude (Debye) : 1.61834 O -0.250515 -0.297429 -0.482720 H 0.045989 -0.849274 -1.209188 C 0.183695 1.028603 -0.614060 H -0.101960 1.377680 -1.588091 H -0.307295 1.532742 0.242165 H 1.277138 1.140086 -0.456098 Methanol-30water-NPT-pos-1_01989 FINAL SINGLE POINT ENERGY -115.607943978246 Magnitude (Debye) : 1.62031 O -0.245563 -0.302545 -0.478338 H 0.004934 -0.842364 -1.226877 C 0.183340 1.025650 -0.617091 H -0.109003 1.376407 -1.593939 H -0.332809 1.514053 0.239038 H 1.280591 1.131681 -0.470687 Methanol-30water-NPT-pos-1_01990 FINAL SINGLE POINT ENERGY -115.607928801731 Magnitude (Debye) : 1.62723 O -0.240693 -0.308181 -0.473737 H -0.034201 -0.838330 -1.250276 C 0.183059 1.022692 -0.619147 H -0.117546 1.380898 -1.602691 H -0.354441 1.498405 0.227263 H 1.280501 1.122717 -0.486725 Methanol-30water-NPT-pos-1_01991 FINAL SINGLE POINT ENERGY -115.607713099017 Magnitude (Debye) : 1.63876 O -0.235867 -0.314422 -0.469159 H -0.072180 -0.835666 -1.276890 C 0.182662 1.019693 -0.620531 H -0.126729 1.389338 -1.611468 H -0.370995 1.487015 0.207973 H 1.276929 1.114008 -0.503382 Methanol-30water-NPT-pos-1_01992 FINAL SINGLE POINT ENERGY -115.607098539735 Magnitude (Debye) : 1.65479 O -0.231045 -0.321400 -0.464973 H -0.109877 -0.831726 -1.302056 C 0.181968 1.016590 -0.621697 H -0.135545 1.399508 -1.617211 H -0.382382 1.481468 0.183880 H 1.270898 1.106340 -0.519793 Methanol-30water-NPT-pos-1_01993 FINAL SINGLE POINT ENERGY -115.606532301459 Magnitude (Debye) : 1.67568 O -0.226219 -0.329203 -0.461525 H -0.147657 -0.824302 -1.321224 C 0.180839 1.013294 -0.623115 H -0.143166 1.409252 -1.617771 H -0.389446 1.483405 0.158741 H 1.264093 1.100393 -0.535132 Methanol-30water-NPT-pos-1_01994 FINAL SINGLE POINT ENERGY -115.606680848139 Magnitude (Debye) : 1.70151 O -0.221419 -0.337811 -0.459034 H -0.185368 -0.812542 -1.331674 C 0.179201 1.009709 -0.625147 H -0.149141 1.416824 -1.612523 H -0.393422 1.494011 0.136407 H 1.258341 1.096672 -0.548677 Methanol-30water-NPT-pos-1_01995 FINAL SINGLE POINT ENERGY -115.607633358268 Magnitude (Debye) : 1.73129 O -0.216696 -0.347084 -0.457533 H -0.222659 -0.797151 -1.333364 C 0.177031 1.005778 -0.627940 H -0.153489 1.421079 -1.602527 H -0.395105 1.513363 0.119633 H 1.254997 1.095446 -0.559872 Methanol-30water-NPT-pos-1_01996 FINAL SINGLE POINT ENERGY -115.608695006259 Magnitude (Debye) : 1.76260 O -0.212097 -0.356770 -0.456870 H -0.259319 -0.780218 -1.329028 C 0.174341 1.001514 -0.631365 H -0.156699 1.421581 -1.590352 H -0.394204 1.539916 0.109229 H 1.254445 1.096711 -0.568360 Methanol-30water-NPT-pos-1_01997 FINAL SINGLE POINT ENERGY -115.609080078764 Magnitude (Debye) : 1.79202 O -0.207634 -0.366544 -0.456748 H -0.295588 -0.764635 -1.323442 C 0.171186 0.997008 -0.635064 H -0.159640 1.418550 -1.579566 H -0.389410 1.570554 0.104116 H 1.255952 1.100173 -0.574018 Methanol-30water-NPT-pos-1_01998 FINAL SINGLE POINT ENERGY -115.608827834739 Magnitude (Debye) : 1.81601 O -0.203285 -0.376077 -0.456848 H -0.332210 -0.753042 -1.321524 C 0.167671 0.992395 -0.638583 H -0.163313 1.412614 -1.573837 H -0.379151 1.601285 0.102175 H 1.257972 1.105284 -0.576989 Methanol-30water-NPT-pos-1_01999 FINAL SINGLE POINT ENERGY -115.608506181236 Magnitude (Debye) : 1.83187 O -0.199010 -0.385132 -0.457005 H -0.369982 -0.746596 -1.325572 C 0.163944 0.987818 -0.641547 H -0.168463 1.404354 -1.575729 H -0.362456 1.628194 0.101229 H 1.258726 1.111306 -0.577689 Methanol-30water-NPT-pos-1_02000 FINAL SINGLE POINT ENERGY -115.608208129191 Magnitude (Debye) : 1.83819 O -0.194806 -0.393604 -0.457308 H -0.409053 -0.744478 -1.333680 C 0.160153 0.983411 -0.643802 H -0.175215 1.393870 -1.585670 H -0.339477 1.648239 0.099730 H 1.256812 1.117399 -0.576795 Methanol-30water-NPT-pos-1_02001 FINAL SINGLE POINT ENERGY -115.607670525793 Magnitude (Debye) : 1.83517 O -0.190729 -0.401494 -0.458025 H -0.448626 -0.744615 -1.340988 C 0.156421 0.979276 -0.645457 H -0.182978 1.380699 -1.601747 H -0.311636 1.659738 0.097099 H 1.251641 1.122714 -0.575185 Methanol-30water-NPT-pos-1_02002 FINAL SINGLE POINT ENERGY -115.606857882079 Magnitude (Debye) : 1.82491 O -0.186870 -0.408842 -0.459431 H -0.487346 -0.744901 -1.342455 C 0.152839 0.975440 -0.646836 H -0.190705 1.364152 -1.620472 H -0.281486 1.662561 0.093847 H 1.243642 1.126459 -0.573848 Methanol-30water-NPT-pos-1_02003 FINAL SINGLE POINT ENERGY -115.606069822882 Magnitude (Debye) : 1.81106 O -0.183318 -0.415684 -0.461675 H -0.523956 -0.744017 -1.334962 C 0.149478 0.971825 -0.648372 H -0.197313 1.343816 -1.638018 H -0.252359 1.658041 0.091492 H 1.234200 1.127962 -0.573781 Methanol-30water-NPT-pos-1_02004 FINAL SINGLE POINT ENERGY -115.605614797654 Magnitude (Debye) : 1.79767 O -0.180118 -0.422033 -0.464735 H -0.557906 -0.741686 -1.318162 C 0.146402 0.968255 -0.650498 H -0.202040 1.319899 -1.651291 H -0.227799 1.648538 0.092159 H 1.225333 1.126723 -0.575880 Methanol-30water-NPT-pos-1_02005 FINAL SINGLE POINT ENERGY -115.605621478271 Magnitude (Debye) : 1.78753 O -0.177246 -0.427877 -0.468424 H -0.589764 -0.738630 -1.294442 C 0.143675 0.964510 -0.653530 H -0.204663 1.293345 -1.658606 H -0.210815 1.636570 0.097769 H 1.219111 1.122446 -0.580834 Methanol-30water-NPT-pos-1_02006 FINAL SINGLE POINT ENERGY -115.605963079165 Magnitude (Debye) : 1.78136 O -0.174595 -0.433181 -0.472432 H -0.621292 -0.736269 -1.268158 C 0.141360 0.960407 -0.657560 H -0.205585 1.265779 -1.659994 H -0.203168 1.623741 0.108965 H 1.216953 1.115054 -0.589039 Methanol-30water-NPT-pos-1_02007 FINAL SINGLE POINT ENERGY -115.606390667915 Magnitude (Debye) : 1.77807 O -0.172015 -0.437919 -0.476438 H -0.654882 -0.736107 -1.243973 C 0.139533 0.955854 -0.662397 H -0.205810 1.239326 -1.657202 H -0.205006 1.610122 0.124409 H 1.219089 1.104683 -0.600548 Methanol-30water-NPT-pos-1_02008 FINAL SINGLE POINT ENERGY -115.606659182629 Magnitude (Debye) : 1.77580 O -0.169389 -0.442118 -0.480250 H -0.692197 -0.738860 -1.224554 C 0.138287 0.950836 -0.667611 H -0.206774 1.216317 -1.653293 H -0.215057 1.594546 0.141044 H 1.224467 1.091677 -0.615068 Methanol-30water-NPT-pos-1_02009 FINAL SINGLE POINT ENERGY -115.606589710443 Magnitude (Debye) : 1.77269 O -0.166725 -0.445902 -0.483898 H -0.732766 -0.743860 -1.209142 C 0.137718 0.945373 -0.672697 H -0.209973 1.198880 -1.651684 H -0.231177 1.575557 0.155144 H 1.231159 1.076590 -0.632015 Methanol-30water-NPT-pos-1_02010 FINAL SINGLE POINT ENERGY -115.606292402140 Magnitude (Debye) : 1.76692 O -0.164163 -0.449472 -0.487586 H -0.773848 -0.749340 -1.194404 C 0.137870 0.939485 -0.677278 H -0.216432 1.188484 -1.654718 H -0.250955 1.552297 0.163490 H 1.237026 1.060166 -0.650602 Methanol-30water-NPT-pos-1_02011 FINAL SINGLE POINT ENERGY -115.606145471073 Magnitude (Debye) : 1.75702 O -0.161900 -0.453051 -0.491554 H -0.811770 -0.753338 -1.176641 C 0.138691 0.933190 -0.681260 H -0.226233 1.185589 -1.662457 H -0.272189 1.524979 0.164163 H 1.240345 1.043307 -0.669935 Methanol-30water-NPT-pos-1_02012 FINAL SINGLE POINT ENERGY -115.606379075937 Magnitude (Debye) : 1.74274 O -0.160092 -0.456833 -0.495968 H -0.843557 -0.754489 -1.153528 C 0.140017 0.926497 -0.684851 H -0.238437 1.189599 -1.672606 H -0.293185 1.494967 0.156914 H 1.240236 1.027005 -0.689103 Methanol-30water-NPT-pos-1_02013 FINAL SINGLE POINT ENERGY -115.606827622672 Magnitude (Debye) : 1.72587 O -0.158782 -0.460964 -0.500875 H -0.868010 -0.752388 -1.124795 C 0.141602 0.919417 -0.688477 H -0.251455 1.199119 -1.681659 H -0.312927 1.464610 0.143177 H 1.236843 1.012267 -0.707257 Methanol-30water-NPT-pos-1_02014 FINAL SINGLE POINT ENERGY -115.607108793274 Magnitude (Debye) : 1.71022 O -0.157876 -0.465525 -0.506207 H -0.886223 -0.747623 -1.092164 C 0.143172 0.911963 -0.692626 H -0.263600 1.212335 -1.686364 H -0.331079 1.436867 0.125740 H 1.231268 1.000037 -0.723661 Methanol-30water-NPT-pos-1_02015 FINAL SINGLE POINT ENERGY -115.607035432999 Magnitude (Debye) : 1.70024 O -0.157140 -0.470542 -0.511809 H -0.901503 -0.741584 -1.058781 C 0.144464 0.904161 -0.697714 H -0.273532 1.227375 -1.684767 H -0.347753 1.414701 0.108015 H 1.225266 0.991103 -0.737723 Methanol-30water-NPT-pos-1_02016 FINAL SINGLE POINT ENERGY -115.606883123849 Magnitude (Debye) : 1.69912 O -0.156268 -0.475997 -0.517505 H -0.918384 -0.735960 -1.028103 C 0.145252 0.896070 -0.703967 H -0.280518 1.242592 -1.676665 H -0.362996 1.400330 0.092973 H 1.220699 0.986016 -0.748997 Methanol-30water-NPT-pos-1_02017 FINAL SINGLE POINT ENERGY -115.607040421651 Magnitude (Debye) : 1.70707 O -0.155015 -0.481867 -0.523188 H -0.940467 -0.731933 -1.002341 C 0.145356 0.887803 -0.711336 H -0.284532 1.256765 -1.663624 H -0.376229 1.394582 0.082163 H 1.218870 0.984997 -0.757160 Methanol-30water-NPT-pos-1_02018 FINAL SINGLE POINT ENERGY -115.607275828492 Magnitude (Debye) : 1.72089 O -0.153347 -0.488156 -0.528889 H -0.968121 -0.729507 -0.981302 C 0.144672 0.879521 -0.719512 H -0.286236 1.269227 -1.648699 H -0.386054 1.396706 0.075403 H 1.219997 0.987881 -0.761997 Methanol-30water-NPT-pos-1_02019 FINAL SINGLE POINT ENERGY -115.607048119837 Magnitude (Debye) : 1.73521 O -0.151461 -0.494893 -0.534752 H -0.998096 -0.727640 -0.962789 C 0.143199 0.871413 -0.728015 H -0.286788 1.279833 -1.635811 H -0.390629 1.404733 0.071268 H 1.223086 0.994108 -0.763439 Methanol-30water-NPT-pos-1_02020 FINAL SINGLE POINT ENERGY -115.606487911355 Magnitude (Debye) : 1.74471 O -0.149665 -0.502086 -0.540941 H -1.025459 -0.725036 -0.944130 C 0.141039 0.863668 -0.736341 H -0.287446 1.288711 -1.628747 H -0.388350 1.416106 0.067923 H 1.226286 1.002773 -0.761629 Methanol-30water-NPT-pos-1_02021 FINAL SINGLE POINT ENERGY -115.606326900038 Magnitude (Debye) : 1.74643 O -0.148224 -0.509685 -0.547558 H -1.045979 -0.720878 -0.923475 C 0.138345 0.856474 -0.744112 H -0.289033 1.295789 -1.629968 H -0.378419 1.428288 0.063812 H 1.227565 1.012737 -0.757002 Methanol-30water-NPT-pos-1_02022 FINAL SINGLE POINT ENERGY -115.606991854492 Magnitude (Debye) : 1.74065 O -0.147268 -0.517580 -0.554624 H -1.057629 -0.715132 -0.900285 C 0.135259 0.850024 -0.751171 H -0.291551 1.300391 -1.639784 H -0.361150 1.439215 0.058040 H 1.225376 1.022771 -0.750311 Methanol-30water-NPT-pos-1_02023 FINAL SINGLE POINT ENERGY -115.608133913255 Magnitude (Debye) : 1.73066 O -0.146753 -0.525616 -0.562080 H -1.061168 -0.708503 -0.875250 C 0.131881 0.844494 -0.757595 H -0.294205 1.301228 -1.656412 H -0.337999 1.447569 0.050517 H 1.219146 1.031691 -0.742589 Methanol-30water-NPT-pos-1_02024 FINAL SINGLE POINT ENERGY -115.608975110621 Magnitude (Debye) : 1.72138 O -0.146471 -0.533607 -0.569810 H -1.060022 -0.702221 -0.849918 C 0.128272 0.840000 -0.763631 H -0.295825 1.296824 -1.676813 H -0.311424 1.452908 0.041969 H 1.209471 1.038460 -0.735062 Methanol-30water-NPT-pos-1_02025 FINAL SINGLE POINT ENERGY -115.609129362783 Magnitude (Debye) : 1.71722 O -0.146109 -0.541365 -0.577679 H -1.059332 -0.697679 -0.826091 C 0.124469 0.836540 -0.769595 H -0.295364 1.286072 -1.697756 H -0.284566 1.455608 0.033782 H 1.198049 1.042263 -0.729013 Methanol-30water-NPT-pos-1_02026 FINAL SINGLE POINT ENERGY -115.608900394349 Magnitude (Debye) : 1.72004 O -0.145377 -0.548726 -0.585566 H -1.063818 -0.695978 -0.805070 C 0.120509 0.833980 -0.775777 H -0.292258 1.268638 -1.716650 H -0.260755 1.456589 0.027594 H 1.187281 1.042536 -0.725646 Methanol-30water-NPT-pos-1_02027 FINAL SINGLE POINT ENERGY -115.608741306208 Magnitude (Debye) : 1.72844 O -0.144177 -0.555579 -0.593407 H -1.075139 -0.697519 -0.787108 C 0.116440 0.832083 -0.782356 H -0.286583 1.245124 -1.732057 H -0.242915 1.456813 0.024659 H 1.179612 1.038956 -0.725941 Methanol-30water-NPT-pos-1_02028 FINAL SINGLE POINT ENERGY -115.608632883148 Magnitude (Debye) : 1.73895 O -0.142666 -0.561869 -0.601194 H -1.090815 -0.701960 -0.771525 C 0.112348 0.830579 -0.789339 H -0.279081 1.217034 -1.743933 H -0.233025 1.456735 0.025172 H 1.176718 1.031412 -0.730555 Methanol-30water-NPT-pos-1_02029 FINAL SINGLE POINT ENERGY -115.608378322894 Magnitude (Debye) : 1.74772 O -0.141156 -0.567584 -0.608934 H -1.105793 -0.708554 -0.757386 C 0.108373 0.829216 -0.796547 H -0.271053 1.186559 -1.753595 H -0.231841 1.456016 0.027962 H 1.178870 1.019984 -0.739737 Methanol-30water-NPT-pos-1_02030 FINAL SINGLE POINT ENERGY -115.608090545072 Magnitude (Debye) : 1.75178 O -0.139949 -0.572729 -0.616619 H -1.115119 -0.716569 -0.744088 C 0.104711 0.827781 -0.803667 H -0.264093 1.156209 -1.763296 H -0.238962 1.453689 0.030776 H 1.184815 1.004982 -0.753309 Methanol-30water-NPT-pos-1_02031 FINAL SINGLE POINT ENERGY -115.608131842484 Magnitude (Debye) : 1.74958 O -0.139218 -0.577317 -0.624210 H -1.115882 -0.725534 -0.731548 C 0.101570 0.826107 -0.810386 H -0.259673 1.128318 -1.775341 H -0.253151 1.448639 0.031012 H 1.192244 0.987022 -0.770694 Methanol-30water-NPT-pos-1_02032 FINAL SINGLE POINT ENERGY -115.608631425348 Magnitude (Debye) : 1.74102 O -0.138951 -0.581363 -0.631654 H -1.108071 -0.735329 -0.720113 C 0.099095 0.824065 -0.816541 H -0.258684 1.104580 -1.790943 H -0.272735 1.440115 0.026499 H 1.198563 0.967074 -0.790987 Methanol-30water-NPT-pos-1_02033 FINAL SINGLE POINT ENERGY -115.609245352517 Magnitude (Debye) : 1.72731 O -0.138954 -0.584886 -0.638885 H -1.094640 -0.746192 -0.710346 C 0.097322 0.821550 -0.822211 H -0.261164 1.085833 -1.809459 H -0.295971 1.428049 0.016042 H 1.201648 0.946426 -0.813070 Methanol-30water-NPT-pos-1_02034 FINAL SINGLE POINT ENERGY -115.609459271571 Magnitude (Debye) : 1.71075 O -0.138898 -0.587899 -0.645847 H -1.080746 -0.758633 -0.702811 C 0.096161 0.818461 -0.827710 H -0.266390 1.072161 -1.828568 H -0.321325 1.413168 -0.000329 H 1.200350 0.926569 -0.835732 Methanol-30water-NPT-pos-1_02035 FINAL SINGLE POINT ENERGY -115.609227779654 Magnitude (Debye) : 1.69423 O -0.138429 -0.590430 -0.652492 H -1.071845 -0.773187 -0.697891 C 0.095414 0.814680 -0.833481 H -0.273239 1.063191 -1.845260 H -0.347637 1.396903 -0.021415 H 1.194745 0.909040 -0.857780 Methanol-30water-NPT-pos-1_02036 FINAL SINGLE POINT ENERGY -115.608824929628 Magnitude (Debye) : 1.68019 O -0.137351 -0.592539 -0.658796 H -1.070870 -0.789930 -0.695696 C 0.094814 0.810078 -0.839965 H -0.280601 1.058356 -1.856990 H -0.374143 1.381120 -0.045179 H 1.186101 0.895257 -0.878132 Methanol-30water-NPT-pos-1_02037 FINAL SINGLE POINT ENERGY -115.608297992358 Magnitude (Debye) : 1.66988 O -0.135731 -0.594352 -0.664756 H -1.076446 -0.808070 -0.696131 C 0.094056 0.804557 -0.847495 H -0.287670 1.057067 -1.862471 H -0.400305 1.367692 -0.069325 H 1.176572 0.886393 -0.895889 Methanol-30water-NPT-pos-1_02038 FINAL SINGLE POINT ENERGY -115.607635052076 Magnitude (Debye) : 1.66293 O -0.133843 -0.596049 -0.670382 H -1.083872 -0.826026 -0.699067 C 0.092837 0.798089 -0.856216 H -0.294089 1.058793 -1.862018 H -0.425493 1.358001 -0.091950 H 1.168567 0.883277 -0.910352 Methanol-30water-NPT-pos-1_02039 FINAL SINGLE POINT ENERGY -115.607140021864 Magnitude (Debye) : 1.65760 O -0.131993 -0.597822 -0.675693 H -1.087894 -0.842013 -0.704446 C 0.090903 0.790749 -0.866058 H -0.299975 1.063081 -1.857494 H -0.448684 1.352569 -0.112009 H 1.163907 0.886340 -0.921008 Methanol-30water-NPT-pos-1_02040 FINAL SINGLE POINT ENERGY -115.607111577878 Magnitude (Debye) : 1.65160 O -0.130378 -0.599833 -0.680711 H -1.085041 -0.854668 -0.712298 C 0.088106 0.782717 -0.876770 H -0.305817 1.069551 -1.851915 H -0.468431 1.350999 -0.129355 H 1.163053 0.895557 -0.927518 Methanol-30water-NPT-pos-1_02041 FINAL SINGLE POINT ENERGY -115.607545349983 Magnitude (Debye) : 1.64326 O -0.129017 -0.602183 -0.685462 H -1.074732 -0.863452 -0.722720 C 0.084435 0.774257 -0.888008 H -0.312233 1.077809 -1.848685 H -0.483139 1.352227 -0.144429 H 1.164833 0.910398 -0.929733 Methanol-30water-NPT-pos-1_02042 FINAL SINGLE POINT ENERGY -115.608102528925 Magnitude (Debye) : 1.63249 O -0.127747 -0.604899 -0.689976 H -1.059442 -0.868826 -0.735857 C 0.079997 0.765698 -0.899446 H -0.319609 1.087270 -1.850543 H -0.491517 1.354909 -0.157835 H 1.166838 0.929809 -0.927769 Methanol-30water-NPT-pos-1_02043 FINAL SINGLE POINT ENERGY -115.608458603388 Magnitude (Debye) : 1.62135 O -0.126257 -0.607942 -0.694278 H -1.044049 -0.872124 -0.751917 C 0.074954 0.757408 -0.910870 H -0.327764 1.096939 -1.858621 H -0.492955 1.357766 -0.170037 H 1.166284 0.952290 -0.922078 Methanol-30water-NPT-pos-1_02044 FINAL SINGLE POINT ENERGY -115.608647784365 Magnitude (Debye) : 1.61337 O -0.124210 -0.611235 -0.698386 H -1.033986 -0.875028 -0.771170 C 0.069457 0.749766 -0.922205 H -0.335871 1.105350 -1.872141 H -0.487743 1.359833 -0.181193 H 1.160888 0.976050 -0.913460 Methanol-30water-NPT-pos-1_02045 FINAL SINGLE POINT ENERGY -115.608841721603 Magnitude (Debye) : 1.61199 O -0.121412 -0.614722 -0.702314 H -1.032365 -0.878688 -0.793828 C 0.063621 0.743115 -0.933483 H -0.342717 1.110780 -1.888938 H -0.477108 1.360592 -0.191127 H 1.149509 0.999241 -0.903018 Methanol-30water-NPT-pos-1_02046 FINAL SINGLE POINT ENERGY -115.608844870163 Magnitude (Debye) : 1.61864 O -0.117951 -0.618409 -0.706093 H -1.037923 -0.883081 -0.819801 C 0.057519 0.737717 -0.944775 H -0.347147 1.111651 -1.906418 H -0.463097 1.360008 -0.199383 H 1.132467 1.020203 -0.892052 Methanol-30water-NPT-pos-1_02047 FINAL SINGLE POINT ENERGY -115.608362894724 Magnitude (Debye) : 1.63222 O -0.114145 -0.622356 -0.709788 H -1.045807 -0.887250 -0.848530 C 0.051190 0.733721 -0.956130 H -0.348436 1.106904 -1.922438 H -0.448307 1.358421 -0.205388 H 1.111550 1.037680 -0.881912 Methanol-30water-NPT-pos-1_02048 FINAL SINGLE POINT ENERGY -115.607569382428 Magnitude (Debye) : 1.65014 O -0.110377 -0.626620 -0.713490 H -1.050323 -0.890157 -0.879078 C 0.044652 0.731147 -0.967521 H -0.346509 1.096218 -1.935862 H -0.435483 1.356308 -0.208723 H 1.089693 1.050941 -0.873847 Methanol-30water-NPT-pos-1_02049 FINAL SINGLE POINT ENERGY -115.606983181972 Magnitude (Debye) : 1.66979 O -0.106940 -0.631214 -0.717289 H -1.047344 -0.891368 -0.910415 C 0.037917 0.729912 -0.978812 H -0.341991 1.080075 -1.946824 H -0.427060 1.353986 -0.209456 H 1.070336 1.059788 -0.868873 Methanol-30water-NPT-pos-1_02050 FINAL SINGLE POINT ENERGY -115.606925762911 Magnitude (Debye) : 1.68937 O -0.103966 -0.636088 -0.721257 H -1.035457 -0.891302 -0.941752 C 0.031032 0.729862 -0.989739 H -0.336114 1.059664 -1.956714 H -0.424771 1.351397 -0.208376 H 1.056499 1.064390 -0.867704 Methanol-30water-NPT-pos-1_02051 FINAL SINGLE POINT ENERGY -115.607257144560 Magnitude (Debye) : 1.70807 O -0.101403 -0.641132 -0.725429 H -1.016158 -0.891212 -0.972833 C 0.024110 0.730814 -0.999938 H -0.330451 1.036616 -1.967772 H -0.429433 1.348101 -0.206984 H 1.049846 1.065057 -0.870766 Methanol-30water-NPT-pos-1_02052 FINAL SINGLE POINT ENERGY -115.607691368141 Magnitude (Debye) : 1.72588 O -0.099050 -0.646183 -0.729790 H -0.993348 -0.892960 -1.004110 C 0.017343 0.732584 -1.009032 H -0.326469 1.012587 -1.982201 H -0.440966 1.343472 -0.207200 H 1.050154 1.062054 -0.878240 Methanol-30water-NPT-pos-1_02053 FINAL SINGLE POINT ENERGY -115.608120657529 Magnitude (Debye) : 1.74317 O -0.096628 -0.651057 -0.734278 H -0.971940 -0.898585 -1.036601 C 0.010959 0.734993 -1.016751 H -0.325036 0.988833 -2.000988 H -0.458595 1.337003 -0.210902 H 1.055452 1.055605 -0.890078 Methanol-30water-NPT-pos-1_02054 FINAL SINGLE POINT ENERGY -115.608582093886 Magnitude (Debye) : 1.75998 O -0.093932 -0.655587 -0.738823 H -0.955564 -0.909642 -1.071271 C 0.005161 0.737857 -1.023048 H -0.326152 0.966018 -2.023104 H -0.481142 1.328568 -0.219466 H 1.062754 1.046053 -0.905962 Methanol-30water-NPT-pos-1_02055 FINAL SINGLE POINT ENERGY -115.608855134818 Magnitude (Debye) : 1.77575 O -0.090959 -0.659676 -0.743407 H -0.944461 -0.926562 -1.108115 C 0.000084 0.740954 -1.028123 H -0.329077 0.944369 -2.045718 H -0.507333 1.318574 -0.233452 H 1.068979 1.034027 -0.925256 Methanol-30water-NPT-pos-1_02056 FINAL SINGLE POINT ENERGY -115.608608379814 Magnitude (Debye) : 1.78958 O -0.087919 -0.663314 -0.748089 H -0.935423 -0.948525 -1.145746 C -0.004219 0.744012 -1.032353 H -0.332753 0.923994 -2.065301 H -0.536026 1.307952 -0.252509 H 1.071713 1.020536 -0.947006 Methanol-30water-NPT-pos-1_02057 FINAL SINGLE POINT ENERGY -115.607914316774 Magnitude (Debye) : 1.80092 O -0.085106 -0.666552 -0.752977 H -0.923794 -0.973908 -1.181918 C -0.007778 0.746710 -1.036179 H -0.336240 0.905118 -2.078907 H -0.566317 1.297972 -0.275509 H 1.069702 1.006947 -0.969989 Methanol-30water-NPT-pos-1_02058 FINAL SINGLE POINT ENERGY -115.607214511396 Magnitude (Debye) : 1.80976 O -0.082763 -0.669465 -0.758164 H -0.905717 -1.000931 -1.214484 C -0.010697 0.748717 -1.040000 H -0.339027 0.888147 -2.085081 H -0.597471 1.289945 -0.300891 H 1.063048 0.994875 -0.992815 Methanol-30water-NPT-pos-1_02059 FINAL SINGLE POINT ENERGY -115.606813594733 Magnitude (Debye) : 1.81614 O -0.081003 -0.672120 -0.763685 H -0.879396 -1.028165 -1.242142 C -0.013163 0.749737 -1.044086 H -0.341155 0.873616 -2.084287 H -0.628716 1.284860 -0.327116 H 1.053151 0.986016 -1.014054 Methanol-30water-NPT-pos-1_02060 FINAL SINGLE POINT ENERGY -115.606591583084 Magnitude (Debye) : 1.81937 O -0.079784 -0.674555 -0.769486 H -0.845384 -1.054851 -1.264856 C -0.015427 0.749549 -1.048526 H -0.343210 0.862081 -2.078873 H -0.659001 1.283103 -0.353027 H 1.042307 0.981929 -1.032358 Methanol-30water-NPT-pos-1_02061 FINAL SINGLE POINT ENERGY -115.606240370589 Magnitude (Debye) : 1.81777 O -0.078926 -0.676762 -0.775421 H -0.806291 -1.081038 -1.283967 C -0.017766 0.748034 -1.053243 H -0.346125 0.854001 -2.072557 H -0.686913 1.284370 -0.377963 H 1.032978 0.983795 -1.046573 Methanol-30water-NPT-pos-1_02062 FINAL SINGLE POINT ENERGY -115.605745823408 Magnitude (Debye) : 1.80936 O -0.078164 -0.678685 -0.781269 H -0.765966 -1.107516 -1.301913 C -0.020413 0.745178 -1.058068 H -0.350815 0.849623 -2.069361 H -0.710835 1.287814 -0.401601 H 1.026819 0.992187 -1.055829 Methanol-30water-NPT-pos-1_02063 FINAL SINGLE POINT ENERGY -115.605452125630 Magnitude (Debye) : 1.79305 O -0.077239 -0.680246 -0.786787 H -0.728039 -1.135330 -1.321417 C -0.023499 0.741065 -1.062870 H -0.357672 0.848886 -2.072154 H -0.729311 1.292328 -0.423700 H 1.023907 1.006899 -1.059607 Methanol-30water-NPT-pos-1_02064 FINAL SINGLE POINT ENERGY -115.605511551020 Magnitude (Debye) : 1.76958 O -0.076004 -0.681405 -0.791810 H -0.694258 -1.164778 -1.344155 C -0.027045 0.735863 -1.067675 H -0.366174 0.851363 -2.081457 H -0.741412 1.296831 -0.443883 H 1.022642 1.026913 -1.057786 Methanol-30water-NPT-pos-1_02065 FINAL SINGLE POINT ENERGY -115.605549372619 Magnitude (Debye) : 1.74166 O -0.074482 -0.682223 -0.796310 H -0.663768 -1.194533 -1.369799 C -0.030991 0.729809 -1.072683 H -0.374896 0.856285 -2.095322 H -0.746996 1.300470 -0.461554 H 1.020405 1.050545 -1.050661 Methanol-30water-NPT-pos-1_02066 FINAL SINGLE POINT ENERGY -115.605275529061 Magnitude (Debye) : 1.71321 O -0.072806 -0.682859 -0.800392 H -0.634006 -1.221856 -1.396301 C -0.035235 0.723178 -1.078194 H -0.381943 0.862650 -2.110364 H -0.746776 1.302713 -0.475923 H 1.014557 1.075732 -1.038906 Methanol-30water-NPT-pos-1_02067 FINAL SINGLE POINT ENERGY -115.604972745327 Magnitude (Debye) : 1.68801 O -0.071127 -0.683504 -0.804204 H -0.602308 -1.243720 -1.421142 C -0.039662 0.716255 -1.084484 H -0.385551 0.869396 -2.123185 H -0.742208 1.303316 -0.486131 H 1.003294 1.100354 -1.023487 Methanol-30water-NPT-pos-1_02068 FINAL SINGLE POINT ENERGY -115.605145582008 Magnitude (Debye) : 1.66875 O -0.069538 -0.684325 -0.807871 H -0.567085 -1.257941 -1.442551 C -0.044163 0.709320 -1.091715 H -0.384564 0.875582 -2.131496 H -0.735233 1.302193 -0.491451 H 0.986131 1.122538 -1.005536 Methanol-30water-NPT-pos-1_02069 FINAL SINGLE POINT ENERGY -115.605875044835 Magnitude (Debye) : 1.65661 O -0.068050 -0.685417 -0.811435 H -0.528225 -1.263835 -1.460217 C -0.048662 0.702628 -1.099868 H -0.378683 0.880535 -2.134721 H -0.727906 1.299201 -0.491543 H 0.964021 1.140873 -0.986200 Methanol-30water-NPT-pos-1_02070 FINAL SINGLE POINT ENERGY -115.606638614450 Magnitude (Debye) : 1.65165 O -0.066604 -0.686789 -0.814839 H -0.486969 -1.262443 -1.475545 C -0.053126 0.696405 -1.108717 H -0.368511 0.883945 -2.134142 H -0.722043 1.293959 -0.486689 H 0.939185 1.154549 -0.966498 Methanol-30water-NPT-pos-1_02071 FINAL SINGLE POINT ENERGY -115.606834077715 Magnitude (Debye) : 1.65335 O -0.065092 -0.688366 -0.817933 H -0.445390 -1.256314 -1.491476 C -0.057562 0.690824 -1.117837 H -0.355389 0.885899 -2.132641 H -0.718977 1.285792 -0.477906 H 0.914683 1.163379 -0.947216 Methanol-30water-NPT-pos-1_02072 FINAL SINGLE POINT ENERGY -115.606517993548 Magnitude (Debye) : 1.66099 O -0.063408 -0.690035 -0.820529 H -0.405539 -1.248630 -1.511556 C -0.062002 0.686007 -1.126673 H -0.341027 0.886797 -2.133914 H -0.719502 1.273884 -0.466884 H 0.893750 1.167683 -0.928892 Methanol-30water-NPT-pos-1_02073 FINAL SINGLE POINT ENERGY -115.606298387815 Magnitude (Debye) : 1.67369 O -0.061511 -0.691735 -0.822529 H -0.368453 -1.241692 -1.538129 C -0.066474 0.682029 -1.134669 H -0.326958 0.887110 -2.141082 H -0.723965 1.257583 -0.455717 H 0.878981 1.168021 -0.911907 Methanol-30water-NPT-pos-1_02074 FINAL SINGLE POINT ENERGY -115.606428537274 Magnitude (Debye) : 1.69030 O -0.059457 -0.693531 -0.824029 H -0.333669 -1.235676 -1.570600 C -0.070971 0.678945 -1.141424 H -0.314024 0.887049 -2.155134 H -0.732407 1.236697 -0.446547 H 0.871626 1.164896 -0.896648 Methanol-30water-NPT-pos-1_02075 FINAL SINGLE POINT ENERGY -115.606522435554 Magnitude (Debye) : 1.70932 O -0.057364 -0.695601 -0.825327 H -0.299747 -1.228914 -1.605346 C -0.075432 0.676800 -1.146779 H -0.302213 0.886362 -2.174212 H -0.744696 1.211702 -0.441192 H 0.871277 1.158593 -0.883630 Methanol-30water-NPT-pos-1_02076 FINAL SINGLE POINT ENERGY -115.606350339858 Magnitude (Debye) : 1.72940 O -0.055348 -0.698137 -0.826813 H -0.265275 -1.219375 -1.637448 C -0.079730 0.675614 -1.150790 H -0.290945 0.884452 -2.194381 H -0.760623 1.183765 -0.440877 H 0.876104 1.149253 -0.873461 Methanol-30water-NPT-pos-1_02077 FINAL SINGLE POINT ENERGY -115.606183335849 Magnitude (Debye) : 1.74997 O -0.053488 -0.701267 -0.828828 H -0.229480 -1.205953 -1.662788 C -0.083683 0.675345 -1.153623 H -0.279553 0.880691 -2.211286 H -0.779964 1.154636 -0.446094 H 0.883481 1.137102 -0.866665 Methanol-30water-NPT-pos-1_02078 FINAL SINGLE POINT ENERGY -115.606348228765 Magnitude (Debye) : 1.77149 O -0.051811 -0.705017 -0.831575 H -0.192313 -1.189022 -1.679445 C -0.087088 0.675868 -1.155457 H -0.267637 0.874700 -2.221668 H -0.802493 1.126388 -0.456639 H 0.890707 1.122682 -0.863465 Methanol-30water-NPT-pos-1_02079 FINAL SINGLE POINT ENERGY -115.606748157599 Magnitude (Debye) : 1.79492 O -0.050309 -0.709307 -0.835071 H -0.154216 -1.170416 -1.688268 C -0.089770 0.676976 -1.156410 H -0.255221 0.866483 -2.224221 H -0.827894 1.101090 -0.471814 H 0.895607 1.106961 -0.863616 Methanol-30water-NPT-pos-1_02080 FINAL SINGLE POINT ENERGY -115.606938065110 Magnitude (Debye) : 1.82086 O -0.048956 -0.713969 -0.839146 H -0.115786 -1.153075 -1.692680 C -0.091627 0.678397 -1.156500 H -0.242722 0.856439 -2.219831 H -0.855608 1.080471 -0.490729 H 0.896937 1.091335 -0.866341 Methanol-30water-NPT-pos-1_02081 FINAL SINGLE POINT ENERGY -115.606667734017 Magnitude (Debye) : 1.84852 O -0.047732 -0.718791 -0.843511 H -0.077429 -1.140247 -1.697504 C -0.092677 0.679825 -1.155638 H -0.230818 0.845283 -2.211338 H -0.884656 1.065672 -0.512577 H 0.894585 1.077535 -0.870361 Methanol-30water-NPT-pos-1_02082 FINAL SINGLE POINT ENERGY -115.606199721901 Magnitude (Debye) : 1.87514 O -0.046639 -0.723593 -0.847910 H -0.039179 -1.134269 -1.706570 C -0.093070 0.680948 -1.153682 H -0.220235 0.833895 -2.202764 H -0.913592 1.057156 -0.536764 H 0.889513 1.067446 -0.874035 Methanol-30water-NPT-pos-1_02083 FINAL SINGLE POINT ENERGY -115.605838310372 Magnitude (Debye) : 1.89635 O -0.045690 -0.728290 -0.852280 H -0.000834 -1.135469 -1.720259 C -0.093062 0.681484 -1.150537 H -0.211483 0.823104 -2.197957 H -0.940651 1.054756 -0.562844 H 0.883395 1.062848 -0.875605 Methanol-30water-NPT-pos-1_02084 FINAL SINGLE POINT ENERGY -115.605630799298 Magnitude (Debye) : 1.90756 O -0.044886 -0.732893 -0.856774 H 0.037623 -1.142174 -1.735171 C -0.092944 0.681215 -1.146273 H -0.204624 0.813482 -2.198994 H -0.964072 1.057833 -0.590343 H 0.877912 1.065068 -0.873526 Methanol-30water-NPT-pos-1_02085 FINAL SINGLE POINT ENERGY -115.605594330687 Magnitude (Debye) : 1.90590 O -0.044197 -0.737452 -0.861636 H 0.075794 -1.151787 -1.746272 C -0.092951 0.680013 -1.141186 H -0.199184 0.805270 -2.205265 H -0.982460 1.065446 -0.618602 H 0.873911 1.074626 -0.866803 Methanol-30water-NPT-pos-1_02086 FINAL SINGLE POINT ENERGY -115.605804961173 Magnitude (Debye) : 1.89158 O -0.043576 -0.741990 -0.867039 H 0.113033 -1.161965 -1.749493 C -0.093180 0.677845 -1.135738 H -0.194265 0.798471 -2.213935 H -0.995060 1.076505 -0.646702 H 0.870864 1.091004 -0.855193 Methanol-30water-NPT-pos-1_02087 FINAL SINGLE POINT ENERGY -115.606247316566 Magnitude (Debye) : 1.86776 O -0.042991 -0.746467 -0.872999 H 0.148820 -1.171318 -1.743259 C -0.093571 0.674772 -1.130436 H -0.188793 0.793003 -2.221362 H -1.001890 1.089877 -0.673495 H 0.866987 1.112664 -0.839168 Methanol-30water-NPT-pos-1_02088 FINAL SINGLE POINT ENERGY -115.606695467822 Magnitude (Debye) : 1.83937 O -0.042436 -0.750779 -0.879349 H 0.183091 -1.179640 -1.728883 C -0.093954 0.670914 -1.125712 H -0.181762 0.788820 -2.224521 H -1.003694 1.104429 -0.697721 H 0.859960 1.137339 -0.819681 Methanol-30water-NPT-pos-1_02089 FINAL SINGLE POINT ENERGY -115.606866849238 Magnitude (Debye) : 1.81140 O -0.041954 -0.754769 -0.885763 H 0.216421 -1.187800 -1.710102 C -0.094123 0.666428 -1.121847 H -0.172403 0.785966 -2.221866 H -1.001771 1.119033 -0.718167 H 0.847823 1.162463 -0.797846 Methanol-30water-NPT-pos-1_02090 FINAL SINGLE POINT ENERGY -115.606699448692 Magnitude (Debye) : 1.78723 O -0.041624 -0.758264 -0.891851 H 0.249933 -1.197225 -1.691697 C -0.093910 0.661475 -1.118951 H -0.160256 0.784611 -2.213652 H -0.997697 1.132527 -0.733862 H 0.829632 1.185617 -0.774675 Methanol-30water-NPT-pos-1_02091 FINAL SINGLE POINT ENERGY -115.606331082538 Magnitude (Debye) : 1.76779 O -0.041524 -0.761140 -0.897289 H 0.284730 -1.208920 -1.677374 C -0.093239 0.656207 -1.116974 H -0.145162 0.785067 -2.201840 H -0.993040 1.143677 -0.744237 H 0.805765 1.204867 -0.750882 Methanol-30water-NPT-pos-1_02092 FINAL SINGLE POINT ENERGY -115.605768797775 Magnitude (Debye) : 1.75152 O -0.041681 -0.763393 -0.901949 H 0.321023 -1.222447 -1.667906 C -0.092137 0.650759 -1.115745 H -0.127206 0.787760 -2.189621 H -0.989128 1.151163 -0.749243 H 0.777892 1.218990 -0.726777 Methanol-30water-NPT-pos-1_02093 FINAL SINGLE POINT ENERGY -115.604951215447 Magnitude (Debye) : 1.73546 O -0.042036 -0.765146 -0.905906 H 0.357682 -1.235764 -1.661060 C -0.090734 0.645243 -1.115038 H -0.106617 0.793144 -2.180476 H -0.986943 1.153641 -0.749391 H 0.748684 1.227532 -0.702246 Methanol-30water-NPT-pos-1_02094 FINAL SINGLE POINT ENERGY -115.604176283535 Magnitude (Debye) : 1.71669 O -0.042475 -0.766593 -0.909343 H 0.392731 -1.246171 -1.653314 C -0.089223 0.639751 -1.114674 H -0.083701 0.801541 -2.176897 H -0.987114 1.149892 -0.745701 H 0.721292 1.230711 -0.676851 Methanol-30water-NPT-pos-1_02095 FINAL SINGLE POINT ENERGY -115.603984912153 Magnitude (Debye) : 1.69382 O -0.042887 -0.767922 -0.912438 H 0.424316 -1.251537 -1.641791 C -0.087798 0.634377 -1.114593 H -0.058823 0.812939 -2.179274 H -0.989965 1.139018 -0.739574 H 0.698646 1.229112 -0.650084 Methanol-30water-NPT-pos-1_02096 FINAL SINGLE POINT ENERGY -115.604634362126 Magnitude (Debye) : 1.66786 O -0.043212 -0.769257 -0.915294 H 0.451490 -1.251029 -1.625324 C -0.086595 0.629228 -1.114856 H -0.032471 0.826870 -2.185665 H -0.995561 1.120633 -0.732598 H 0.682736 1.223284 -0.621715 Methanol-30water-NPT-pos-1_02097 FINAL SINGLE POINT ENERGY -115.605860838054 Magnitude (Debye) : 1.64218 O -0.043463 -0.770643 -0.917922 H 0.474593 -1.245284 -1.604674 C -0.085641 0.624431 -1.115561 H -0.005309 0.842457 -2.192631 H -1.003733 1.094970 -0.726339 H 0.674122 1.213418 -0.592105 Methanol-30water-NPT-pos-1_02098 FINAL SINGLE POINT ENERGY -115.607145542900 Magnitude (Debye) : 1.62159 O -0.043726 -0.772048 -0.920244 H 0.495237 -1.236169 -1.582171 C -0.084856 0.620118 -1.116739 H 0.021840 0.858595 -2.196554 H -1.014101 1.062917 -0.722153 H 0.671903 1.199315 -0.562285 Methanol-30water-NPT-pos-1_02099 FINAL SINGLE POINT ENERGY -115.608124944772 Magnitude (Debye) : 1.61068 O -0.044137 -0.773407 -0.922146 H 0.515876 -1.226195 -1.560863 C -0.084096 0.616385 -1.118301 H 0.048088 0.874207 -2.194751 H -1.026135 1.025972 -0.721072 H 0.674130 1.180677 -0.533748 Methanol-30water-NPT-pos-1_02100 FINAL SINGLE POINT ENERGY -115.608748668821 Magnitude (Debye) : 1.61195 O -0.044813 -0.774678 -0.923554 H 0.538809 -1.217596 -1.543201 C -0.083208 0.613268 -1.120033 H 0.072627 0.888451 -2.186121 H -1.039217 0.986124 -0.723760 H 0.678419 1.157502 -0.508066 Methanol-30water-NPT-pos-1_02101 FINAL SINGLE POINT ENERGY -115.608959608345 Magnitude (Debye) : 1.62461 O -0.045782 -0.775913 -0.924515 H 0.564906 -1.211409 -1.529762 C -0.082081 0.610725 -1.121630 H 0.094870 0.900878 -2.171371 H -1.052705 0.945691 -0.730528 H 0.682535 1.130373 -0.486474 Methanol-30water-NPT-pos-1_02102 FINAL SINGLE POINT ENERGY -115.608525058323 Magnitude (Debye) : 1.64458 O -0.046939 -0.777272 -0.925213 H 0.592954 -1.207208 -1.518954 C -0.080680 0.608630 -1.122726 H 0.114574 0.911494 -2.152901 H -1.065972 0.907109 -0.741384 H 0.684808 1.100568 -0.469570 Methanol-30water-NPT-pos-1_02103 FINAL SINGLE POINT ENERGY -115.607453581324 Magnitude (Debye) : 1.66595 O -0.048091 -0.778982 -0.925910 H 0.620272 -1.203722 -1.507982 C -0.079063 0.606799 -1.122963 H 0.131874 0.920705 -2.134302 H -1.078441 0.872742 -0.756090 H 0.684378 1.070007 -0.457136 Methanol-30water-NPT-pos-1_02104 FINAL SINGLE POINT ENERGY -115.606237894968 Magnitude (Debye) : 1.68299 O -0.049043 -0.781264 -0.926856 H 0.644060 -1.199782 -1.494258 C -0.077368 0.605013 -1.122071 H 0.147182 0.929078 -2.119371 H -1.089619 0.844692 -0.774212 H 0.681270 1.041064 -0.448137 Methanol-30water-NPT-pos-1_02105 FINAL SINGLE POINT ENERGY -115.605524906850 Magnitude (Debye) : 1.69173 O -0.049674 -0.784280 -0.928225 H 0.662570 -1.194949 -1.476376 C -0.075774 0.603069 -1.119962 H 0.160940 0.936938 -2.110780 H -1.099132 0.824638 -0.795156 H 0.676260 1.016270 -0.440892 Methanol-30water-NPT-pos-1_02106 FINAL SINGLE POINT ENERGY -115.605564454444 Magnitude (Debye) : 1.69077 O -0.049982 -0.788089 -0.930079 H 0.675742 -1.189699 -1.454443 C -0.074444 0.600822 -1.116778 H 0.173340 0.943993 -2.108999 H -1.106735 0.813699 -0.818200 H 0.670517 0.997932 -0.433483 Methanol-30water-NPT-pos-1_02107 FINAL SINGLE POINT ENERGY -115.606148051202 Magnitude (Debye) : 1.68158 O -0.050091 -0.792641 -0.932370 H 0.685305 -1.185298 -1.429899 C -0.073467 0.598212 -1.112844 H 0.184240 0.949282 -2.112205 H -1.112304 0.812338 -0.842527 H 0.665047 0.987716 -0.424330 Methanol-30water-NPT-pos-1_02108 FINAL SINGLE POINT ENERGY -115.606947972027 Magnitude (Debye) : 1.66819 O -0.050215 -0.797785 -0.934969 H 0.694286 -1.183426 -1.404940 C -0.072834 0.595259 -1.108546 H 0.193335 0.951501 -2.117217 H -1.115784 0.820319 -0.867269 H 0.660146 0.986318 -0.412758 Methanol-30water-NPT-pos-1_02109 FINAL SINGLE POINT ENERGY -115.607866460027 Magnitude (Debye) : 1.65573 O -0.050585 -0.803320 -0.937730 H 0.705772 -1.185510 -1.381568 C -0.072443 0.592042 -1.104207 H 0.200431 0.949483 -2.120775 H -1.117135 0.836725 -0.891551 H 0.655159 0.993328 -0.399265 Methanol-30water-NPT-pos-1_02110 FINAL SINGLE POINT ENERGY -115.608827819495 Magnitude (Debye) : 1.64837 O -0.051344 -0.809056 -0.940553 H 0.721228 -1.191948 -1.360613 C -0.072146 0.588672 -1.100024 H 0.205660 0.942562 -2.120526 H -1.116273 0.860035 -0.914545 H 0.648717 1.007357 -0.385308 Methanol-30water-NPT-pos-1_02111 FINAL SINGLE POINT ENERGY -115.609551442040 Magnitude (Debye) : 1.64773 O -0.052479 -0.814866 -0.943413 H 0.739510 -1.201733 -1.341392 C -0.071806 0.585266 -1.096067 H 0.209576 0.930752 -2.115550 H -1.113076 0.888251 -0.935514 H 0.639310 1.026371 -0.372745 Methanol-30water-NPT-pos-1_02112 FINAL SINGLE POINT ENERGY -115.609739593987 Magnitude (Debye) : 1.65263 O -0.053861 -0.820684 -0.946333 H 0.757479 -1.212848 -1.322332 C -0.071348 0.581929 -1.092313 H 0.213148 0.914764 -2.106513 H -1.107460 0.919065 -0.953851 H 0.625886 1.048086 -0.363214 Methanol-30water-NPT-pos-1_02113 FINAL SINGLE POINT ENERGY -115.609423635102 Magnitude (Debye) : 1.65997 O -0.055342 -0.826482 -0.949331 H 0.771691 -1.223122 -1.301979 C -0.070776 0.578740 -1.088690 H 0.217664 0.895887 -2.095484 H -1.099514 0.950063 -0.969130 H 0.608231 1.070325 -0.357666 Methanol-30water-NPT-pos-1_02114 FINAL SINGLE POINT ENERGY -115.608815874349 Magnitude (Debye) : 1.66612 O -0.056844 -0.832224 -0.952384 H 0.779938 -1.230966 -1.279686 C -0.070164 0.575746 -1.085127 H 0.224511 0.875736 -2.085365 H -1.089636 0.978926 -0.981156 H 0.587105 1.091291 -0.356135 Methanol-30water-NPT-pos-1_02115 FINAL SINGLE POINT ENERGY -115.608078784388 Magnitude (Debye) : 1.66845 O -0.058413 -0.837843 -0.955412 H 0.782069 -1.235764 -1.255783 C -0.069617 0.572964 -1.081617 H 0.234857 0.855899 -2.078908 H -1.078608 1.003604 -0.990009 H 0.564169 1.109715 -0.357715 Methanol-30water-NPT-pos-1_02116 FINAL SINGLE POINT ENERGY -115.607204832545 Magnitude (Debye) : 1.66620 O -0.060215 -0.843231 -0.958288 H 0.780077 -1.237915 -1.231369 C -0.069227 0.570383 -1.078271 H 0.249265 0.837586 -2.077568 H -1.067587 1.022459 -0.996065 H 0.541732 1.124900 -0.360749 Methanol-30water-NPT-pos-1_02117 FINAL SINGLE POINT ENERGY -115.606177442361 Magnitude (Debye) : 1.66068 O -0.062497 -0.848239 -0.960867 H 0.777479 -1.238581 -1.207863 C -0.069024 0.567977 -1.075344 H 0.267450 0.821467 -2.080805 H -1.057991 1.034365 -0.999965 H 0.522331 1.136608 -0.363215 Methanol-30water-NPT-pos-1_02118 FINAL SINGLE POINT ENERGY -115.605240171811 Magnitude (Debye) : 1.65465 O -0.065499 -0.852723 -0.963026 H 0.777894 -1.239059 -1.186434 C -0.068958 0.565707 -1.073180 H 0.288313 0.807775 -2.086320 H -1.051287 1.038747 -1.002525 H 0.508178 1.144781 -0.363284 Methanol-30water-NPT-pos-1_02119 FINAL SINGLE POINT ENERGY -115.604776446509 Magnitude (Debye) : 1.65132 O -0.069338 -0.856588 -0.964696 H 0.783190 -1.239958 -1.167514 C -0.068901 0.563541 -1.072093 H 0.310268 0.796543 -2.091033 H -1.048698 1.035553 -1.004601 H 0.500600 1.149190 -0.359873 Methanol-30water-NPT-pos-1_02120 FINAL SINGLE POINT ENERGY -115.604928968571 Magnitude (Debye) : 1.65331 O -0.073936 -0.859826 -0.965878 H 0.792393 -1.240761 -1.150706 C -0.068683 0.561461 -1.072267 H 0.331659 0.787806 -2.092192 H -1.050886 1.025163 -1.006948 H 0.499706 1.149202 -0.352972 Methanol-30water-NPT-pos-1_02121 FINAL SINGLE POINT ENERGY -115.605601294960 Magnitude (Debye) : 1.66193 O -0.079063 -0.862506 -0.966623 H 0.802294 -1.240155 -1.135158 C -0.068145 0.559472 -1.073715 H 0.351116 0.781694 -2.088153 H -1.057729 1.008283 -1.010130 H 0.504425 1.143865 -0.343554 Methanol-30water-NPT-pos-1_02122 FINAL SINGLE POINT ENERGY -115.606680799583 Magnitude (Debye) : 1.67682 O -0.084442 -0.864731 -0.967006 H 0.809238 -1.236844 -1.120097 C -0.067192 0.557586 -1.076286 H 0.367789 0.778432 -2.078741 H -1.068264 0.985860 -1.014487 H 0.512879 1.132250 -0.333142 Methanol-30water-NPT-pos-1_02123 FINAL SINGLE POINT ENERGY -115.608008053255 Magnitude (Debye) : 1.69621 O -0.089858 -0.866598 -0.967110 H 0.810782 -1.230226 -1.105156 C -0.065832 0.555798 -1.079713 H 0.381453 0.778314 -2.065292 H -1.080848 0.959055 -1.020158 H 0.522892 1.113849 -0.323260 Methanol-30water-NPT-pos-1_02124 FINAL SINGLE POINT ENERGY -115.609249074058 Magnitude (Debye) : 1.71731 O -0.095215 -0.868174 -0.967009 H 0.806598 -1.220683 -1.090434 C -0.064182 0.554061 -1.083653 H 0.392496 0.781641 -2.050387 H -1.093504 0.929264 -1.027103 H 0.532457 1.088852 -0.314982 Methanol-30water-NPT-pos-1_02125 FINAL SINGLE POINT ENERGY -115.610015648420 Magnitude (Debye) : 1.73707 O -0.100544 -0.869487 -0.966767 H 0.798575 -1.209531 -1.076362 C -0.062444 0.552274 -1.087748 H 0.401747 0.788629 -2.037250 H -1.104341 0.898143 -1.035150 H 0.540079 1.058242 -0.308663 Methanol-30water-NPT-pos-1_02126 FINAL SINGLE POINT ENERGY -115.610148573177 Magnitude (Debye) : 1.75268 O -0.105969 -0.870535 -0.966444 H 0.790145 -1.198679 -1.063473 C -0.060848 0.550288 -1.091703 H 0.410083 0.799253 -2.028801 H -1.111957 0.867605 -1.044020 H 0.544963 1.023740 -0.303881 Methanol-30water-NPT-pos-1_02127 FINAL SINGLE POINT ENERGY -115.609793699832 Magnitude (Debye) : 1.76217 O -0.111618 -0.871318 -0.966110 H 0.784811 -1.190038 -1.052160 C -0.059581 0.547944 -1.095368 H 0.417948 0.813044 -2.026587 H -1.115727 0.839736 -1.053367 H 0.547037 0.987620 -0.299576 Methanol-30water-NPT-pos-1_02128 FINAL SINGLE POINT ENERGY -115.609120207905 Magnitude (Debye) : 1.76458 O -0.117514 -0.871878 -0.965853 H 0.784294 -1.184830 -1.042489 C -0.058733 0.545113 -1.098774 H 0.425036 0.828953 -2.030178 H -1.115911 0.816642 -1.062813 H 0.546778 0.952412 -0.294398 Methanol-30water-NPT-pos-1_02129 FINAL SINGLE POINT ENERGY -115.608159517996 Magnitude (Debye) : 1.76017 O -0.123516 -0.872319 -0.965780 H 0.787482 -1.183238 -1.034178 C -0.058276 0.541727 -1.102074 H 0.430410 0.845420 -2.037431 H -1.113539 0.800247 -1.071975 H 0.544865 0.920527 -0.287211 Methanol-30water-NPT-pos-1_02130 FINAL SINGLE POINT ENERGY -115.607081684673 Magnitude (Debye) : 1.75030 O -0.129363 -0.872787 -0.966005 H 0.791097 -1.184625 -1.026782 C -0.058090 0.537798 -1.105443 H 0.432974 0.860641 -2.045437 H -1.110073 0.792064 -1.080492 H 0.541777 0.893926 -0.277621 Methanol-30water-NPT-pos-1_02131 FINAL SINGLE POINT ENERGY -115.606339181352 Magnitude (Debye) : 1.73714 O -0.134794 -0.873438 -0.966639 H 0.791504 -1.188112 -1.019925 C -0.058026 0.533414 -1.108972 H 0.431971 0.872925 -2.051555 H -1.106885 0.792989 -1.088051 H 0.537534 0.873918 -0.266253 Methanol-30water-NPT-pos-1_02132 FINAL SINGLE POINT ENERGY -115.606324092425 Magnitude (Debye) : 1.72315 O -0.139657 -0.874398 -0.967772 H 0.786372 -1.193072 -1.013446 C -0.057975 0.528718 -1.112628 H 0.427287 0.880985 -2.054111 H -1.104713 0.803129 -1.094402 H 0.531733 0.861145 -0.254633 Methanol-30water-NPT-pos-1_02133 FINAL SINGLE POINT ENERGY -115.607034539859 Magnitude (Debye) : 1.71043 O -0.143960 -0.875730 -0.969468 H 0.775530 -1.199395 -1.007407 C -0.057929 0.523889 -1.116260 H 0.419553 0.884114 -2.052734 H -1.103332 0.821719 -1.099367 H 0.523830 0.855677 -0.244705 Methanol-30water-NPT-pos-1_02134 FINAL SINGLE POINT ENERGY -115.608030136710 Magnitude (Debye) : 1.70024 O -0.147871 -0.877427 -0.971748 H 0.760975 -1.207520 -1.002017 C -0.058002 0.519110 -1.119629 H 0.410088 0.882261 -2.048387 H -1.101648 0.847154 -1.102847 H 0.513480 0.857151 -0.238256 Methanol-30water-NPT-pos-1_02135 FINAL SINGLE POINT ENERGY -115.608872657966 Magnitude (Debye) : 1.69270 O -0.151664 -0.879415 -0.974597 H 0.746105 -1.218254 -0.997524 C -0.058394 0.514548 -1.122464 H 0.400710 0.875983 -2.043151 H -1.098170 0.877177 -1.104842 H 0.500800 0.864899 -0.236453 Methanol-30water-NPT-pos-1_02136 FINAL SINGLE POINT ENERGY -115.609429246211 Magnitude (Debye) : 1.68670 O -0.155618 -0.881592 -0.977961 H 0.734209 -1.232309 -0.994118 C -0.059333 0.510344 -1.124521 H 0.393407 0.866247 -2.039684 H -1.091634 0.909174 -1.105487 H 0.486477 0.878054 -0.239600 Methanol-30water-NPT-pos-1_02137 FINAL SINGLE POINT ENERGY -115.609764867889 Magnitude (Debye) : 1.68023 O -0.159908 -0.883871 -0.981763 H 0.726798 -1.249703 -0.991869 C -0.060994 0.506618 -1.125664 H 0.389847 0.854081 -2.040339 H -1.081508 0.940534 -1.105075 H 0.471742 0.895626 -0.247117 Methanol-30water-NPT-pos-1_02138 FINAL SINGLE POINT ENERGY -115.609785952536 Magnitude (Debye) : 1.67105 O -0.164548 -0.886217 -0.985909 H 0.722816 -1.269378 -0.990743 C -0.063429 0.503474 -1.125928 H 0.390877 0.840183 -2.046183 H -1.068260 0.968973 -1.104073 H 0.458216 0.916541 -0.257741 Methanol-30water-NPT-pos-1_02139 FINAL SINGLE POINT ENERGY -115.609347459366 Magnitude (Debye) : 1.65782 O -0.169435 -0.888646 -0.990299 H 0.719402 -1.289433 -0.990663 C -0.066527 0.501008 -1.125538 H 0.396246 0.824749 -2.056458 H -1.053369 0.992783 -1.103094 H 0.447637 0.939626 -0.269901 Methanol-30water-NPT-pos-1_02140 FINAL SINGLE POINT ENERGY -115.608467066071 Magnitude (Debye) : 1.64112 O -0.174445 -0.891191 -0.994838 H 0.713528 -1.307808 -0.991559 C -0.070028 0.499297 -1.124848 H 0.404747 0.807636 -2.068870 H -1.039084 1.010965 -1.102837 H 0.441516 0.963532 -0.282202 Methanol-30water-NPT-pos-1_02141 FINAL SINGLE POINT ENERGY -115.607472239249 Magnitude (Debye) : 1.62364 O -0.179519 -0.893866 -0.999445 H 0.703411 -1.322976 -0.993384 C -0.073572 0.498387 -1.124241 H 0.414658 0.788722 -2.080504 H -1.027980 1.023200 -1.103983 H 0.440788 0.986671 -0.293810 Methanol-30water-NPT-pos-1_02142 FINAL SINGLE POINT ENERGY -115.606737598865 Magnitude (Debye) : 1.60957 O -0.184707 -0.896637 -1.004052 H 0.689160 -1.334348 -0.996102 C -0.076779 0.498284 -1.124026 H 0.424245 0.768206 -2.088790 H -1.022332 1.029654 -1.107095 H 0.445607 1.007235 -0.304594 Methanol-30water-NPT-pos-1_02143 FINAL SINGLE POINT ENERGY -115.606454122049 Magnitude (Debye) : 1.60330 O -0.190158 -0.899414 -1.008591 H 0.672726 -1.342348 -0.999665 C -0.079329 0.498959 -1.124393 H 0.432125 0.746725 -2.092157 H -1.023464 1.030669 -1.112508 H 0.455323 1.023365 -0.314954 Methanol-30water-NPT-pos-1_02144 FINAL SINGLE POINT ENERGY -115.606596378034 Magnitude (Debye) : 1.60804 O -0.196080 -0.902063 -1.012995 H 0.657216 -1.348156 -1.004005 C -0.081036 0.500351 -1.125407 H 0.437496 0.725317 -2.090350 H -1.031296 1.026498 -1.120280 H 0.468674 1.033438 -0.325450 Methanol-30water-NPT-pos-1_02145 FINAL SINGLE POINT ENERGY -115.607005732953 Magnitude (Debye) : 1.62450 O -0.202662 -0.904451 -1.017189 H 0.645659 -1.353113 -1.009048 C -0.081879 0.502362 -1.127033 H 0.440238 0.705306 -2.084491 H -1.044317 1.017248 -1.130186 H 0.484075 1.036361 -0.336429 Methanol-30water-NPT-pos-1_02146 FINAL SINGLE POINT ENERGY -115.607420440930 Magnitude (Debye) : 1.65040 O -0.209980 -0.906494 -1.021101 H 0.639575 -1.357937 -1.014738 C -0.081995 0.504847 -1.129170 H 0.440898 0.688118 -2.076913 H -1.060000 1.003045 -1.141749 H 0.499957 1.031774 -0.347761 Methanol-30water-NPT-pos-1_02147 FINAL SINGLE POINT ENERGY -115.607606458531 Magnitude (Debye) : 1.68110 O -0.217951 -0.908200 -1.024672 H 0.638184 -1.362268 -1.021040 C -0.081628 0.507601 -1.131699 H 0.440508 0.675084 -2.070687 H -1.075494 0.984313 -1.154308 H 0.515042 1.020114 -0.358733 Methanol-30water-NPT-pos-1_02148 FINAL SINGLE POINT ENERGY -115.607533132560 Magnitude (Debye) : 1.71103 O -0.226360 -0.909647 -1.027872 H 0.638875 -1.364910 -1.027922 C -0.081062 0.510364 -1.134542 H 0.440191 0.667208 -2.068795 H -1.088313 0.961992 -1.167104 H 0.528525 1.002535 -0.368137 Methanol-30water-NPT-pos-1_02149 FINAL SINGLE POINT ENERGY -115.607415447513 Magnitude (Debye) : 1.73551 O -0.234943 -0.910939 -1.030705 H 0.638545 -1.364559 -1.035348 C -0.080526 0.512838 -1.137721 H 0.440644 0.664984 -2.073086 H -1.096874 0.937620 -1.179368 H 0.540081 0.980678 -0.374527 Methanol-30water-NPT-pos-1_02150 FINAL SINGLE POINT ENERGY -115.607447059672 Magnitude (Debye) : 1.75210 O -0.243474 -0.912159 -1.033215 H 0.634903 -1.360488 -1.043279 C -0.080135 0.514727 -1.141376 H 0.441760 0.668304 -2.083530 H -1.100775 0.913253 -1.190406 H 0.549696 0.956341 -0.376640 Methanol-30water-NPT-pos-1_02151 FINAL SINGLE POINT ENERGY -115.607589259207 Magnitude (Debye) : 1.76094 O -0.251818 -0.913335 -1.035478 H 0.627239 -1.352906 -1.051691 C -0.079854 0.515772 -1.145723 H 0.442667 0.676502 -2.098223 H -1.100808 0.891276 -1.199648 H 0.557349 0.931137 -0.373865 Methanol-30water-NPT-pos-1_02152 FINAL SINGLE POINT ENERGY -115.607654546566 Magnitude (Debye) : 1.76426 O -0.259943 -0.914433 -1.037585 H 0.616590 -1.342997 -1.060603 C -0.079529 0.515778 -1.150950 H 0.442153 0.688492 -2.114158 H -1.098648 0.874092 -1.206667 H 0.562728 0.906264 -0.366569 Methanol-30water-NPT-pos-1_02153 FINAL SINGLE POINT ENERGY -115.607621044509 Magnitude (Debye) : 1.76532 O -0.267903 -0.915366 -1.039620 H 0.605351 -1.332662 -1.070105 C -0.078967 0.514637 -1.157129 H 0.439177 0.702957 -2.128239 H -1.096234 0.863760 -1.211148 H 0.565163 0.882494 -0.356106 Methanol-30water-NPT-pos-1_02154 FINAL SINGLE POINT ENERGY -115.607667297312 Magnitude (Debye) : 1.76727 O -0.275779 -0.916028 -1.041654 H 0.596276 -1.323963 -1.080375 C -0.078038 0.512326 -1.164184 H 0.433242 0.718527 -2.138114 H -1.094966 0.861635 -1.212863 H 0.563831 0.860327 -0.344471 Methanol-30water-NPT-pos-1_02155 FINAL SINGLE POINT ENERGY -115.607960797803 Magnitude (Debye) : 1.77213 O -0.283604 -0.916343 -1.043741 H 0.591098 -1.318407 -1.091637 C -0.076762 0.508906 -1.171905 H 0.424545 0.733949 -2.142661 H -1.095066 0.868105 -1.211648 H 0.558112 0.840198 -0.333772 Methanol-30water-NPT-pos-1_02156 FINAL SINGLE POINT ENERGY -115.608370957166 Magnitude (Debye) : 1.78005 O -0.291300 -0.916301 -1.045932 H 0.589487 -1.316449 -1.104065 C -0.075340 0.504509 -1.179988 H 0.413986 0.748225 -2.142186 H -1.095455 0.882525 -1.207444 H 0.547913 0.822608 -0.325733 Methanol-30water-NPT-pos-1_02157 FINAL SINGLE POINT ENERGY -115.608582519178 Magnitude (Debye) : 1.78899 O -0.298686 -0.915971 -1.048281 H 0.589133 -1.317533 -1.117701 C -0.074120 0.499314 -1.188075 H 0.403049 0.760709 -2.138347 H -1.094237 0.903372 -1.200371 H 0.533842 0.808151 -0.321349 Methanol-30water-NPT-pos-1_02158 FINAL SINGLE POINT ENERGY -115.608490641894 Magnitude (Debye) : 1.79520 O -0.305554 -0.915465 -1.050857 H 0.586910 -1.320597 -1.132446 C -0.073510 0.493524 -1.195802 H 0.393554 0.771113 -2.133773 H -1.089489 0.928551 -1.190798 H 0.517230 0.797466 -0.320751 Methanol-30water-NPT-pos-1_02159 FINAL SINGLE POINT ENERGY -115.608319714929 Magnitude (Debye) : 1.79457 O -0.311758 -0.914902 -1.053733 H 0.580285 -1.324688 -1.148150 C -0.073880 0.487354 -1.202864 H 0.387242 0.779372 -2.131290 H -1.079974 0.955768 -1.179373 H 0.499986 0.791127 -0.323280 Methanol-30water-NPT-pos-1_02160 FINAL SINGLE POINT ENERGY -115.608328059858 Magnitude (Debye) : 1.78418 O -0.317268 -0.914378 -1.056979 H 0.568255 -1.329376 -1.164742 C -0.075466 0.481029 -1.209075 H 0.385264 0.785366 -2.132893 H -1.065562 0.982864 -1.166989 H 0.484331 0.789507 -0.327788 Methanol-30water-NPT-pos-1_02161 FINAL SINGLE POINT ENERGY -115.608474567500 Magnitude (Debye) : 1.76352 O -0.322178 -0.913940 -1.060637 H 0.551653 -1.334920 -1.182336 C -0.078303 0.474797 -1.214396 H 0.387785 0.788641 -2.138924 H -1.047313 1.008067 -1.154691 H 0.472412 0.792609 -0.333118 Methanol-30water-NPT-pos-1_02162 FINAL SINGLE POINT ENERGY -115.608460933647 Magnitude (Debye) : 1.73493 O -0.326682 -0.913585 -1.064706 H 0.532817 -1.342158 -1.201279 C -0.082209 0.468923 -1.218900 H 0.393948 0.788356 -2.147990 H -1.027301 1.030141 -1.143560 H 0.465904 0.799918 -0.338615 Methanol-30water-NPT-pos-1_02163 FINAL SINGLE POINT ENERGY -115.608133062394 Magnitude (Debye) : 1.70324 O -0.331005 -0.913277 -1.069131 H 0.514659 -1.352114 -1.222091 C -0.086826 0.463669 -1.222692 H 0.402203 0.783526 -2.157661 H -1.008215 1.048412 -1.134578 H 0.465705 0.810340 -0.344430 Methanol-30water-NPT-pos-1_02164 FINAL SINGLE POINT ENERGY -115.607623819316 Magnitude (Debye) : 1.67445 O -0.335319 -0.912992 -1.073824 H 0.499342 -1.365372 -1.245272 C -0.091692 0.459270 -1.225847 H 0.410794 0.773400 -2.165465 H -0.992826 1.062664 -1.128531 H 0.471832 0.822301 -0.351438 Methanol-30water-NPT-pos-1_02165 FINAL SINGLE POINT ENERGY -115.607178128127 Magnitude (Debye) : 1.65393 O -0.339670 -0.912766 -1.078689 H 0.487184 -1.381485 -1.271011 C -0.096346 0.455914 -1.228395 H 0.418173 0.757753 -2.169678 H -0.983383 1.072913 -1.125947 H 0.483527 0.833996 -0.360845 Methanol-30water-NPT-pos-1_02166 FINAL SINGLE POINT ENERGY -115.606948995802 Magnitude (Debye) : 1.64473 O -0.343985 -0.912711 -1.083650 H 0.476618 -1.398868 -1.299027 C -0.100409 0.453726 -1.230331 H 0.423280 0.737034 -2.169783 H -0.981101 1.079134 -1.127097 H 0.499484 0.843716 -0.373675 Methanol-30water-NPT-pos-1_02167 FINAL SINGLE POINT ENERGY -115.606973532946 Magnitude (Debye) : 1.64678 O -0.348130 -0.912989 -1.088653 H 0.465187 -1.415292 -1.328635 C -0.103643 0.452764 -1.231635 H 0.425676 0.712355 -2.166609 H -0.985924 1.081097 -1.132009 H 0.518130 0.850136 -0.390367 Methanol-30water-NPT-pos-1_02168 FINAL SINGLE POINT ENERGY -115.607220318717 Magnitude (Debye) : 1.65726 O -0.351994 -0.913758 -1.093670 H 0.450811 -1.428649 -1.358996 C -0.105975 0.453008 -1.232298 H 0.425549 0.685362 -2.162210 H -0.996627 1.078400 -1.140497 H 0.537902 0.852509 -0.410567 Methanol-30water-NPT-pos-1_02169 FINAL SINGLE POINT ENERGY -115.607601270718 Magnitude (Debye) : 1.67203 O -0.355542 -0.915133 -1.098669 H 0.432638 -1.437606 -1.389441 C -0.107471 0.454353 -1.232353 H 0.423544 0.657978 -2.159399 H -1.011192 1.070686 -1.152167 H 0.557489 0.850747 -0.433101 Methanol-30water-NPT-pos-1_02170 FINAL SINGLE POINT ENERGY -115.607957389384 Magnitude (Debye) : 1.68725 O -0.358819 -0.917152 -1.103605 H 0.411325 -1.441932 -1.419734 C -0.108285 0.456608 -1.231909 H 0.420390 0.632088 -2.160929 H -1.027307 1.057908 -1.166408 H 0.576004 0.845379 -0.456139 Methanol-30water-NPT-pos-1_02171 FINAL SINGLE POINT ENERGY -115.608081933142 Magnitude (Debye) : 1.70068 O -0.361936 -0.919766 -1.108393 H 0.388819 -1.442510 -1.450189 C -0.108588 0.459511 -1.231188 H 0.416436 0.609250 -2.168479 H -1.042829 1.040526 -1.182407 H 0.593030 0.837399 -0.477506 Methanol-30water-NPT-pos-1_02172 FINAL SINGLE POINT ENERGY -115.607817258756 Magnitude (Debye) : 1.71215 O -0.365014 -0.922854 -1.112913 H 0.367704 -1.440969 -1.481590 C -0.108502 0.462747 -1.230524 H 0.411364 0.590568 -2.181948 H -1.056152 1.019589 -1.199179 H 0.608499 0.828032 -0.495125 Methanol-30water-NPT-pos-1_02173 FINAL SINGLE POINT ENERGY -115.607143321014 Magnitude (Debye) : 1.72334 O -0.368126 -0.926277 -1.117040 H 0.350154 -1.438970 -1.514798 C -0.108070 0.465975 -1.230316 H 0.404307 0.576733 -2.199492 H -1.066429 0.996699 -1.215635 H 0.622405 0.818451 -0.507490 Methanol-30water-NPT-pos-1_02174 FINAL SINGLE POINT ENERGY -115.606170209238 Magnitude (Debye) : 1.73677 O -0.371237 -0.929930 -1.120694 H 0.336897 -1.437428 -1.550117 C -0.107255 0.468858 -1.230944 H 0.394293 0.568140 -2.218241 H -1.073615 0.973857 -1.230656 H 0.634476 0.809548 -0.514014 Methanol-30water-NPT-pos-1_02175 FINAL SINGLE POINT ENERGY -115.605091476637 Magnitude (Debye) : 1.75448 O -0.374186 -0.933770 -1.123877 H 0.326846 -1.436152 -1.586781 C -0.105977 0.471089 -1.232684 H 0.380729 0.564959 -2.235265 H -1.078304 0.953210 -1.243169 H 0.644002 0.801817 -0.515119 Methanol-30water-NPT-pos-1_02176 FINAL SINGLE POINT ENERGY -115.604193316480 Magnitude (Debye) : 1.77687 O -0.376739 -0.937804 -1.126684 H 0.317687 -1.434194 -1.622993 C -0.104168 0.472419 -1.235668 H 0.363694 0.567163 -2.248367 H -1.081387 0.936736 -1.252205 H 0.649933 0.795403 -0.512030 Methanol-30water-NPT-pos-1_02177 FINAL SINGLE POINT ENERGY -115.603853905389 Magnitude (Debye) : 1.80234 O -0.378666 -0.942037 -1.129269 H 0.306979 -1.430580 -1.656546 C -0.101836 0.472672 -1.239878 H 0.344020 0.574539 -2.256573 H -1.083600 0.925929 -1.256943 H 0.651207 0.790232 -0.506373 Methanol-30water-NPT-pos-1_02178 FINAL SINGLE POINT ENERGY -115.604294776757 Magnitude (Debye) : 1.82758 O -0.379807 -0.946437 -1.131798 H 0.293107 -1.424938 -1.685595 C -0.099116 0.471753 -1.245167 H 0.323200 0.586701 -2.260312 H -1.085167 0.921574 -1.256743 H 0.647131 0.786155 -0.499760 Methanol-30water-NPT-pos-1_02179 FINAL SINGLE POINT ENERGY -115.605375561516 Magnitude (Debye) : 1.84847 O -0.380099 -0.950908 -1.134404 H 0.275800 -1.417820 -1.709267 C -0.096274 0.469642 -1.251279 H 0.303162 0.603124 -2.261278 H -1.085675 0.923663 -1.251199 H 0.637648 0.783045 -0.493469 Methanol-30water-NPT-pos-1_02180 FINAL SINGLE POINT ENERGY -115.606688362900 Magnitude (Debye) : 1.86112 O -0.379584 -0.955285 -1.137145 H 0.256218 -1.410729 -1.727985 C -0.093669 0.466381 -1.257888 H 0.285904 0.623171 -2.261896 H -1.084239 0.931450 -1.240213 H 0.623460 0.780826 -0.488262 Methanol-30water-NPT-pos-1_02181 FINAL SINGLE POINT ENERGY -115.607835612623 Magnitude (Debye) : 1.86296 O -0.378375 -0.959351 -1.139994 H 0.236593 -1.405843 -1.743396 C -0.091675 0.462061 -1.264662 H 0.273050 0.646076 -2.264412 H -1.079866 0.943624 -1.224066 H 0.605980 0.779473 -0.484353 Methanol-30water-NPT-pos-1_02182 FINAL SINGLE POINT ENERGY -115.608632304659 Magnitude (Debye) : 1.85330 O -0.376614 -0.962878 -1.142868 H 0.219431 -1.405422 -1.757741 C -0.090594 0.456822 -1.271347 H 0.265431 0.670854 -2.269872 H -1.071856 0.958542 -1.203477 H 0.587152 0.778962 -0.481530 Methanol-30water-NPT-pos-1_02183 FINAL SINGLE POINT ENERGY -115.608990817489 Magnitude (Debye) : 1.83335 O -0.374400 -0.965692 -1.145706 H 0.206406 -1.410948 -1.772728 C -0.090594 0.450854 -1.277812 H 0.262915 0.696186 -2.277573 H -1.060112 0.974470 -1.179578 H 0.569162 0.779195 -0.479391 Methanol-30water-NPT-pos-1_02184 FINAL SINGLE POINT ENERGY -115.608741823234 Magnitude (Debye) : 1.80577 O -0.371747 -0.967726 -1.148533 H 0.197540 -1.422424 -1.788471 C -0.091681 0.444397 -1.284025 H 0.264560 0.720429 -2.285382 H -1.045271 0.989800 -1.153818 H 0.554084 0.779895 -0.477668 Methanol-30water-NPT-pos-1_02185 FINAL SINGLE POINT ENERGY -115.607811344403 Magnitude (Debye) : 1.77398 O -0.368592 -0.969035 -1.151478 H 0.191328 -1.438334 -1.803347 C -0.093715 0.437727 -1.289982 H 0.268991 0.741812 -2.290697 H -1.028654 1.003204 -1.127805 H 0.543577 0.780527 -0.476489 Methanol-30water-NPT-pos-1_02186 FINAL SINGLE POINT ENERGY -115.606489570931 Magnitude (Debye) : 1.74139 O -0.364859 -0.969763 -1.154728 H 0.185692 -1.456297 -1.814902 C -0.096446 0.431138 -1.295639 H 0.274787 0.758740 -2.291464 H -1.012050 1.013709 -1.103130 H 0.538703 0.780303 -0.476465 Methanol-30water-NPT-pos-1_02187 FINAL SINGLE POINT ENERGY -115.605329203054 Magnitude (Debye) : 1.71063 O -0.360521 -0.970092 -1.158448 H 0.179045 -1.473954 -1.821063 C -0.099568 0.424908 -1.300879 H 0.280776 0.770070 -2.286840 H -0.997378 1.020688 -1.081200 H 0.539904 0.778304 -0.478544 Methanol-30water-NPT-pos-1_02188 FINAL SINGLE POINT ENERGY -115.604767224421 Magnitude (Debye) : 1.68318 O -0.355635 -0.970192 -1.162721 H 0.170926 -1.489672 -1.820992 C -0.102774 0.419275 -1.305518 H 0.286203 0.775304 -2.277457 H -0.986328 1.023790 -1.063119 H 0.547065 0.773670 -0.483706 Methanol-30water-NPT-pos-1_02189 FINAL SINGLE POINT ENERGY -115.604783759048 Magnitude (Debye) : 1.65940 O -0.350348 -0.970190 -1.167518 H 0.162165 -1.502912 -1.815415 C -0.105797 0.414411 -1.309321 H 0.290792 0.774657 -2.265365 H -0.980052 1.022856 -1.049626 H 0.559621 0.765803 -0.492653 Methanol-30water-NPT-pos-1_02190 FINAL SINGLE POINT ENERGY -115.605065385948 Magnitude (Debye) : 1.63898 O -0.344870 -0.970153 -1.172693 H 0.154659 -1.514260 -1.806485 C -0.108428 0.410411 -1.312031 H 0.294677 0.768986 -2.253666 H -0.979002 1.017871 -1.041078 H 0.576670 0.754524 -0.505587 Methanol-30water-NPT-pos-1_02191 FINAL SINGLE POINT ENERGY -115.605386797473 Magnitude (Debye) : 1.62141 O -0.339435 -0.970103 -1.178022 H 0.150811 -1.525038 -1.797140 C -0.110514 0.407295 -1.313428 H 0.298176 0.759551 -2.245809 H -0.982919 1.008967 -1.037480 H 0.597095 0.740140 -0.522134 Methanol-30water-NPT-pos-1_02192 FINAL SINGLE POINT ENERGY -115.605733857628 Magnitude (Debye) : 1.60628 O -0.334251 -0.970064 -1.183277 H 0.152690 -1.536452 -1.790018 C -0.111928 0.405028 -1.313410 H 0.301410 0.747625 -2.244578 H -0.990964 0.996470 -1.038528 H 0.619707 0.723443 -0.541383 Methanol-30water-NPT-pos-1_02193 FINAL SINGLE POINT ENERGY -115.606040661250 Magnitude (Debye) : 1.59329 O -0.329441 -0.970128 -1.188311 H 0.161188 -1.548576 -1.786341 C -0.112542 0.403552 -1.312065 H 0.303910 0.734119 -2.251105 H -1.001918 0.980952 -1.043669 H 0.643364 0.705617 -0.562054 Methanol-30water-NPT-pos-1_02194 FINAL SINGLE POINT ENERGY -115.606016193137 Magnitude (Debye) : 1.58260 O -0.325028 -0.970480 -1.193094 H 0.175711 -1.559892 -1.785512 C -0.112206 0.402794 -1.309697 H 0.304508 0.719445 -2.264455 H -1.014382 0.963233 -1.052156 H 0.667048 0.688095 -0.582723 Methanol-30water-NPT-pos-1_02195 FINAL SINGLE POINT ENERGY -115.605498734332 Magnitude (Debye) : 1.57524 O -0.320958 -0.971366 -1.197691 H 0.194610 -1.567833 -1.785731 C -0.110775 0.402668 -1.306771 H 0.301637 0.703708 -2.282069 H -1.026956 0.944345 -1.063099 H 0.689871 0.672374 -0.602067 Methanol-30water-NPT-pos-1_02196 FINAL SINGLE POINT ENERGY -115.604778770212 Magnitude (Debye) : 1.57329 O -0.317153 -0.973016 -1.202190 H 0.216018 -1.569905 -1.785059 C -0.108138 0.403056 -1.303805 H 0.293866 0.687024 -2.300723 H -1.038344 0.925441 -1.075512 H 0.711038 0.659829 -0.619063 Methanol-30water-NPT-pos-1_02197 FINAL SINGLE POINT ENERGY -115.604371875835 Magnitude (Debye) : 1.57940 O -0.313545 -0.975577 -1.206654 H 0.238545 -1.564619 -1.782242 C -0.104261 0.403801 -1.301279 H 0.280371 0.669760 -2.317488 H -1.047434 0.907688 -1.088349 H 0.729809 0.651558 -0.633090 Methanol-30water-NPT-pos-1_02198 FINAL SINGLE POINT ENERGY -115.604572727936 Magnitude (Debye) : 1.59580 O -0.310100 -0.979077 -1.211081 H 0.261663 -1.551924 -1.777064 C -0.099196 0.404719 -1.299556 H 0.261180 0.652594 -2.330368 H -1.053341 0.892166 -1.100530 H 0.745495 0.648284 -0.643932 Methanol-30water-NPT-pos-1_02199 FINAL SINGLE POINT ENERGY -115.605276830229 Magnitude (Debye) : 1.62309 O -0.306819 -0.983418 -1.215396 H 0.285754 -1.533155 -1.770312 C -0.093090 0.405604 -1.298849 H 0.237200 0.636470 -2.338628 H -1.055461 0.879792 -1.110962 H 0.757524 0.650311 -0.651707 Methanol-30water-NPT-pos-1_02200 FINAL SINGLE POINT ENERGY -115.606138958351 Magnitude (Debye) : 1.65960 O -0.303717 -0.988404 -1.219464 H 0.311837 -1.510584 -1.763424 C -0.086167 0.406254 -1.299204 H 0.210085 0.622482 -2.342862 H -1.053515 0.871263 -1.118574 H 0.765529 0.657531 -0.656769 Methanol-30water-NPT-pos-1_02201 FINAL SINGLE POINT ENERGY -115.606858280933 Magnitude (Debye) : 1.70146 O -0.300793 -0.993800 -1.223140 H 0.340914 -1.486629 -1.757819 C -0.078710 0.406482 -1.300529 H 0.181974 0.611739 -2.344819 H -1.047585 0.867034 -1.122370 H 0.769452 0.669469 -0.659615 Methanol-30water-NPT-pos-1_02202 FINAL SINGLE POINT ENERGY -115.607310904614 Magnitude (Debye) : 1.74369 O -0.297971 -0.999387 -1.226329 H 0.373106 -1.463019 -1.754095 C -0.071029 0.406136 -1.302638 H 0.155127 0.605205 -2.346902 H -1.038095 0.867290 -1.121513 H 0.769601 0.685347 -0.660810 Methanol-30water-NPT-pos-1_02203 FINAL SINGLE POINT ENERGY -115.607467515089 Magnitude (Debye) : 1.78154 O -0.295072 -1.005000 -1.229027 H 0.407041 -1.440438 -1.751598 C -0.063434 0.405124 -1.305327 H 0.131533 0.603529 -2.351322 H -1.025709 0.871923 -1.115439 H 0.766654 0.704149 -0.660956 Methanol-30water-NPT-pos-1_02204 FINAL SINGLE POINT ENERGY -115.607367035479 Magnitude (Debye) : 1.81161 O -0.291835 -1.010516 -1.231316 H 0.440056 -1.418869 -1.748705 C -0.056205 0.403422 -1.308457 H 0.112590 0.606893 -2.359155 H -1.011174 0.880493 -1.103962 H 0.761600 0.724684 -0.660679 Methanol-30water-NPT-pos-1_02205 FINAL SINGLE POINT ENERGY -115.607127837528 Magnitude (Debye) : 1.83248 O -0.287983 -1.015824 -1.233318 H 0.469174 -1.398275 -1.743614 C -0.049585 0.401091 -1.311988 H 0.098997 0.614941 -2.369805 H -0.995147 0.892204 -1.087367 H 0.755623 0.745633 -0.660640 Methanol-30water-NPT-pos-1_02206 FINAL SINGLE POINT ENERGY -115.606854850112 Magnitude (Debye) : 1.84461 O -0.283305 -1.020788 -1.235143 H 0.492229 -1.379136 -1.735123 C -0.043773 0.398274 -1.315959 H 0.090822 0.626830 -2.381229 H -0.978096 0.905911 -1.066430 H 0.749962 0.765585 -0.661533 Methanol-30water-NPT-pos-1_02207 FINAL SINGLE POINT ENERGY -115.606581634536 Magnitude (Debye) : 1.84985 O -0.277708 -1.025241 -1.236848 H 0.508655 -1.362613 -1.723061 C -0.038922 0.395178 -1.320416 H 0.087671 0.641397 -2.390764 H -0.960305 0.920188 -1.042359 H 0.745795 0.783085 -0.664058 Methanol-30water-NPT-pos-1_02208 FINAL SINGLE POINT ENERGY -115.606298770639 Magnitude (Debye) : 1.85061 O -0.271241 -1.028991 -1.238416 H 0.519765 -1.350430 -1.708374 C -0.035125 0.392041 -1.325336 H 0.088842 0.657362 -2.396056 H -0.941983 0.933470 -1.016651 H 0.744153 0.796699 -0.668857 Methanol-30water-NPT-pos-1_02209 FINAL SINGLE POINT ENERGY -115.606057867925 Magnitude (Debye) : 1.84901 O -0.264071 -1.031838 -1.239765 H 0.528401 -1.344526 -1.692822 C -0.032407 0.389103 -1.330596 H 0.093459 0.673533 -2.395771 H -0.923418 0.944244 -0.990895 H 0.745888 0.805128 -0.676423 Methanol-30water-NPT-pos-1_02210 FINAL SINGLE POINT ENERGY -115.606057637980 Magnitude (Debye) : 1.84620 O -0.256414 -1.033609 -1.240784 H 0.537839 -1.346498 -1.678271 C -0.030716 0.386558 -1.335967 H 0.100569 0.688973 -2.389953 H -0.905097 0.951272 -0.966552 H 0.751666 0.807336 -0.687001 Methanol-30water-NPT-pos-1_02211 FINAL SINGLE POINT ENERGY -115.606442066745 Magnitude (Debye) : 1.84186 O -0.248434 -1.034210 -1.241400 H 0.550155 -1.356951 -1.665781 C -0.029927 0.384527 -1.341147 H 0.109221 0.703120 -2.380085 H -0.887761 0.953773 -0.944767 H 0.761943 0.802683 -0.700526 Methanol-30water-NPT-pos-1_02212 FINAL SINGLE POINT ENERGY -115.607050425252 Magnitude (Debye) : 1.83418 O -0.240165 -1.033658 -1.241625 H 0.564997 -1.375031 -1.655026 C -0.029842 0.383040 -1.345816 H 0.118513 0.715816 -2.368811 H -0.872358 0.951538 -0.926227 H 0.776917 0.791019 -0.716632 Methanol-30water-NPT-pos-1_02213 FINAL SINGLE POINT ENERGY -115.607586761146 Magnitude (Debye) : 1.82042 O -0.231525 -1.032088 -1.241553 H 0.579803 -1.398517 -1.644566 C -0.030201 0.382046 -1.349691 H 0.127588 0.727206 -2.359281 H -0.859921 0.944958 -0.911117 H 0.796443 0.772712 -0.734731 Methanol-30water-NPT-pos-1_02214 FINAL SINGLE POINT ENERGY -115.607996187108 Magnitude (Debye) : 1.79805 O -0.222413 -1.029724 -1.241315 H 0.591300 -1.424470 -1.632698 C -0.030686 0.381446 -1.352604 H 0.135563 0.737488 -2.354182 H -0.851372 0.934925 -0.899163 H 0.819933 0.748629 -0.754148 Methanol-30water-NPT-pos-1_02215 FINAL SINGLE POINT ENERGY -115.608344263486 Magnitude (Debye) : 1.76599 O -0.212800 -1.026825 -1.241025 H 0.597112 -1.450054 -1.618274 C -0.030936 0.381135 -1.354546 H 0.141440 0.746612 -2.354798 H -0.847288 0.922635 -0.889786 H 0.846302 0.720070 -0.774278 Methanol-30water-NPT-pos-1_02216 FINAL SINGLE POINT ENERGY -115.608583472464 Magnitude (Debye) : 1.72555 O -0.202782 -1.023631 -1.240751 H 0.596700 -1.473181 -1.601102 C -0.030574 0.381040 -1.355657 H 0.144079 0.754115 -2.360600 H -0.847654 0.909319 -0.882329 H 0.873990 0.688698 -0.794665 Methanol-30water-NPT-pos-1_02217 FINAL SINGLE POINT ENERGY -115.608421665458 Magnitude (Debye) : 1.68043 O -0.192595 -1.020332 -1.240489 H 0.591587 -1.492868 -1.581961 C -0.029252 0.381133 -1.356166 H 0.142334 0.759220 -2.369618 H -0.851688 0.895991 -0.876273 H 0.901147 0.656465 -0.815012 Methanol-30water-NPT-pos-1_02218 FINAL SINGLE POINT ENERGY -115.607678176094 Magnitude (Debye) : 1.63611 O -0.182575 -1.017043 -1.240169 H 0.584988 -1.509269 -1.562343 C -0.026706 0.381410 -1.356305 H 0.135272 0.761124 -2.379301 H -0.857860 0.883314 -0.871354 H 0.925928 0.625526 -0.835088 Methanol-30water-NPT-pos-1_02219 FINAL SINGLE POINT ENERGY -115.606498284341 Magnitude (Debye) : 1.59840 O -0.173095 -1.013828 -1.239684 H 0.580825 -1.523280 -1.543944 C -0.022787 0.381875 -1.356254 H 0.122392 0.759287 -2.387391 H -0.864126 0.871645 -0.867525 H 0.946862 0.598126 -0.854624 Methanol-30water-NPT-pos-1_02220 FINAL SINGLE POINT ENERGY -115.605358952388 Magnitude (Debye) : 1.57184 O -0.164464 -1.010749 -1.238928 H 0.582275 -1.535689 -1.528024 C -0.017477 0.382515 -1.356122 H 0.103733 0.753613 -2.392536 H -0.868352 0.861179 -0.864797 H 0.963163 0.576442 -0.873239 Methanol-30water-NPT-pos-1_02221 FINAL SINGLE POINT ENERGY -115.604604417469 Magnitude (Debye) : 1.55832 O -0.156835 -1.007931 -1.237844 H 0.590431 -1.546240 -1.514916 C -0.010874 0.383284 -1.355961 H 0.079871 0.744509 -2.394559 H -0.868757 0.852124 -0.863031 H 0.974902 0.562395 -0.890438 Methanol-30water-NPT-pos-1_02222 FINAL SINGLE POINT ENERGY -115.604295543047 Magnitude (Debye) : 1.55674 O -0.150183 -1.005571 -1.236433 H 0.604050 -1.553382 -1.504030 C -0.003168 0.384102 -1.355793 H 0.051813 0.732826 -2.394400 H -0.864262 0.844821 -0.861791 H 0.982996 0.557469 -0.905676 Methanol-30water-NPT-pos-1_02223 FINAL SINGLE POINT ENERGY -115.604435260893 Magnitude (Debye) : 1.56391 O -0.144361 -1.003894 -1.234734 H 0.620519 -1.554991 -1.494318 C 0.005398 0.384865 -1.355636 H 0.020842 0.719683 -2.393749 H -0.854641 0.839780 -0.860293 H 0.988977 0.562553 -0.918503 Methanol-30water-NPT-pos-1_02224 FINAL SINGLE POINT ENERGY -115.605143550789 Magnitude (Debye) : 1.57613 O -0.139177 -1.003073 -1.232787 H 0.637232 -1.549450 -1.484827 C 0.014568 0.385464 -1.355535 H -0.011658 0.706225 -2.394373 H -0.840477 0.837631 -0.857477 H 0.994547 0.577824 -0.928745 Methanol-30water-NPT-pos-1_02225 FINAL SINGLE POINT ENERGY -115.606414029048 Magnitude (Debye) : 1.59069 O -0.134467 -1.003164 -1.230613 H 0.652607 -1.536394 -1.475032 C 0.024105 0.385817 -1.355571 H -0.044301 0.693367 -2.397347 H -0.822901 0.838993 -0.852190 H 1.001009 0.602669 -0.936709 Methanol-30water-NPT-pos-1_02226 FINAL SINGLE POINT ENERGY -115.607891844400 Magnitude (Debye) : 1.60660 O -0.130119 -1.004086 -1.228191 H 0.666532 -1.516913 -1.464916 C 0.033810 0.385898 -1.355853 H -0.075727 0.681646 -2.402537 H -0.803173 0.844273 -0.843471 H 1.008773 0.635655 -0.943286 Methanol-30water-NPT-pos-1_02227 FINAL SINGLE POINT ENERGY -115.609018045483 Magnitude (Debye) : 1.62463 O -0.126086 -1.005633 -1.225464 H 0.680260 -1.493266 -1.454847 C 0.043509 0.385761 -1.356476 H -0.104609 0.671259 -2.408628 H -0.782235 0.853448 -0.830840 H 1.017230 0.674565 -0.949885 Methanol-30water-NPT-pos-1_02228 FINAL SINGLE POINT ENERGY -115.609380583213 Magnitude (Debye) : 1.64661 O -0.122344 -1.007529 -1.222350 H 0.695734 -1.468206 -1.445319 C 0.053028 0.385542 -1.357476 H -0.129729 0.662207 -2.413669 H -0.760440 0.865923 -0.814499 H 1.025075 0.716554 -0.958163 Methanol-30water-NPT-pos-1_02229 FINAL SINGLE POINT ENERGY -115.608948569135 Magnitude (Debye) : 1.67432 O -0.118837 -1.009503 -1.218773 H 0.714393 -1.444125 -1.436622 C 0.062170 0.385443 -1.358808 H -0.150113 0.654481 -2.415809 H -0.737591 0.880561 -0.795332 H 1.030925 0.758449 -0.969666 Methanol-30water-NPT-pos-1_02230 FINAL SINGLE POINT ENERGY -115.607936948939 Magnitude (Debye) : 1.70820 O -0.115410 -1.011348 -1.214696 H 0.736071 -1.422417 -1.428583 C 0.070721 0.385689 -1.360352 H -0.165191 0.648176 -2.413902 H -0.713263 0.895882 -0.774689 H 1.033929 0.797129 -0.985509 Methanol-30water-NPT-pos-1_02231 FINAL SINGLE POINT ENERGY -115.606635772907 Magnitude (Debye) : 1.74678 O -0.111809 -1.012940 -1.210129 H 0.758774 -1.403452 -1.420572 C 0.078470 0.386482 -1.361942 H -0.174930 0.643541 -2.407877 H -0.687198 0.910370 -0.754054 H 1.034166 0.829889 -1.006193 Methanol-30water-NPT-pos-1_02232 FINAL SINGLE POINT ENERGY -115.605341490768 Magnitude (Debye) : 1.78685 O -0.107734 -1.014211 -1.205122 H 0.779525 -1.387071 -1.411781 C 0.085234 0.387954 -1.363396 H -0.179894 0.640958 -2.398831 H -0.659592 0.922773 -0.734717 H 1.032785 0.854728 -1.031561 Methanol-30water-NPT-pos-1_02233 FINAL SINGLE POINT ENERGY -115.604386884336 Magnitude (Debye) : 1.82430 O -0.102930 -1.015116 -1.199744 H 0.795663 -1.373175 -1.401568 C 0.090877 0.390138 -1.364545 H -0.181234 0.640876 -2.388844 H -0.631182 0.932320 -0.717522 H 1.031894 0.870505 -1.060874 Methanol-30water-NPT-pos-1_02234 FINAL SINGLE POINT ENERGY -115.604041232113 Magnitude (Debye) : 1.85508 O -0.097254 -1.015602 -1.194063 H 0.805867 -1.362035 -1.389693 C 0.095321 0.392968 -1.365260 H -0.180527 0.643680 -2.380458 H -0.603150 0.938831 -0.702744 H 1.034198 0.876933 -1.092988 Methanol-30water-NPT-pos-1_02235 FINAL SINGLE POINT ENERGY -115.604431654972 Magnitude (Debye) : 1.87592 O -0.090710 -1.015590 -1.188129 H 0.810604 -1.354332 -1.376372 C 0.098559 0.396295 -1.365488 H -0.179482 0.649508 -2.375842 H -0.576887 0.942699 -0.690080 H 1.042341 0.874359 -1.126610 Methanol-30water-NPT-pos-1_02236 FINAL SINGLE POINT ENERGY -115.605470409636 Magnitude (Debye) : 1.88499 O -0.083438 -1.014974 -1.181957 H 0.811995 -1.350982 -1.362181 C 0.100678 0.399942 -1.365274 H -0.179575 0.658084 -2.375902 H -0.553673 0.944771 -0.678780 H 1.058035 0.863388 -1.160574 Methanol-30water-NPT-pos-1_02237 FINAL SINGLE POINT ENERGY -115.606824332599 Magnitude (Debye) : 1.88229 O -0.075671 -1.013632 -1.175541 H 0.813079 -1.352826 -1.347851 C 0.101873 0.403754 -1.364760 H -0.181779 0.668655 -2.379833 H -0.534360 0.946121 -0.667899 H 1.081232 0.844528 -1.194017 Methanol-30water-NPT-pos-1_02238 FINAL SINGLE POINT ENERGY -115.608046289006 Magnitude (Debye) : 1.86962 O -0.067648 -1.011468 -1.168869 H 0.816520 -1.360206 -1.334011 C 0.102453 0.407631 -1.364156 H -0.186513 0.680112 -2.385403 H -0.519112 0.947765 -0.656630 H 1.109833 0.818123 -1.226372 Methanol-30water-NPT-pos-1_02239 FINAL SINGLE POINT ENERGY -115.608717343434 Magnitude (Debye) : 1.85005 O -0.059530 -1.008455 -1.161947 H 0.823262 -1.372530 -1.320966 C 0.102796 0.411512 -1.363679 H -0.193780 0.691234 -2.389803 H -0.507304 0.950393 -0.644602 H 1.140163 0.784635 -1.257223 Methanol-30water-NPT-pos-1_02240 FINAL SINGLE POINT ENERGY -115.608626688525 Magnitude (Debye) : 1.82712 O -0.051360 -1.004656 -1.154808 H 0.832056 -1.388114 -1.308649 C 0.103284 0.415353 -1.363484 H -0.203383 0.700941 -2.390570 H -0.497618 0.954228 -0.632004 H 1.168024 0.745050 -1.286154 Methanol-30water-NPT-pos-1_02241 FINAL SINGLE POINT ENERGY -115.607892361300 Magnitude (Debye) : 1.80387 O -0.043112 -1.000216 -1.147502 H 0.840240 -1.404520 -1.296807 C 0.104234 0.419082 -1.363637 H -0.215103 0.708481 -2.386239 H -0.488328 0.959074 -0.619500 H 1.189799 0.701125 -1.312722 Methanol-30water-NPT-pos-1_02242 FINAL SINGLE POINT ENERGY -115.606891293321 Magnitude (Debye) : 1.78239 O -0.034771 -0.995332 -1.140078 H 0.845173 -1.419227 -1.285249 C 0.105874 0.422597 -1.364111 H -0.228838 0.713511 -2.376659 H -0.477669 0.964503 -0.607943 H 1.203257 0.655370 -1.336525 Methanol-30water-NPT-pos-1_02243 FINAL SINGLE POINT ENERGY -115.605926154392 Magnitude (Debye) : 1.76362 O -0.026405 -0.990204 -1.132574 H 0.845429 -1.430282 -1.274019 C 0.108322 0.425758 -1.364804 H -0.244672 0.716096 -2.362979 H -0.464172 0.970088 -0.598054 H 1.207984 0.610831 -1.357316 Methanol-30water-NPT-pos-1_02244 FINAL SINGLE POINT ENERGY -115.605025261877 Magnitude (Debye) : 1.74765 O -0.018194 -0.985002 -1.124998 H 0.841380 -1.436715 -1.263442 C 0.111591 0.428404 -1.365558 H -0.262869 0.716626 -2.347332 H -0.446879 0.975577 -0.590160 H 1.205481 0.570758 -1.375106 Methanol-30water-NPT-pos-1_02245 FINAL SINGLE POINT ENERGY -115.604093031105 Magnitude (Debye) : 1.73418 O -0.010417 -0.979834 -1.117322 H 0.835173 -1.438670 -1.254067 C 0.115592 0.430372 -1.366203 H -0.283738 0.715636 -2.332193 H -0.425430 0.980986 -0.584062 H 1.198935 0.538228 -1.390234 Methanol-30water-NPT-pos-1_02246 FINAL SINGLE POINT ENERGY -115.603230085001 Magnitude (Debye) : 1.72306 O -0.003404 -0.974740 -1.109484 H 0.830123 -1.437214 -1.246536 C 0.120150 0.431531 -1.366607 H -0.307366 0.713583 -2.319537 H -0.400035 0.986604 -0.579060 H 1.192559 0.515784 -1.403392 Methanol-30water-NPT-pos-1_02247 FINAL SINGLE POINT ENERGY -115.602858400828 Magnitude (Debye) : 1.71457 O 0.002556 -0.969721 -1.101406 H 0.829468 -1.433745 -1.241406 C 0.125048 0.431811 -1.366731 H -0.333309 0.710653 -2.310114 H -0.371353 0.992916 -0.574119 H 1.190423 0.505154 -1.415566 Methanol-30water-NPT-pos-1_02248 FINAL SINGLE POINT ENERGY -115.603302712156 Magnitude (Debye) : 1.70936 O 0.007321 -0.964786 -1.093026 H 0.834836 -1.429133 -1.238935 C 0.130108 0.431213 -1.366649 H -0.360428 0.706732 -2.303232 H -0.340282 1.000447 -0.568180 H 1.194969 0.507086 -1.427878 Methanol-30water-NPT-pos-1_02249 FINAL SINGLE POINT ENERGY -115.604356973301 Magnitude (Debye) : 1.70798 O 0.010958 -0.959988 -1.084320 H 0.845334 -1.423171 -1.238913 C 0.135267 0.429821 -1.366496 H -0.387019 0.701534 -2.297172 H -0.307730 1.009537 -0.560520 H 1.205935 0.521291 -1.441347 Methanol-30water-NPT-pos-1_02250 FINAL SINGLE POINT ENERGY -115.605510263523 Magnitude (Debye) : 1.71058 O 0.013716 -0.955410 -1.075301 H 0.858024 -1.414818 -1.240691 C 0.140581 0.427799 -1.366406 H -0.411203 0.694822 -2.289936 H -0.274430 1.020137 -0.551070 H 1.220453 0.546435 -1.456691 Methanol-30water-NPT-pos-1_02251 FINAL SINGLE POINT ENERGY -115.606437157210 Magnitude (Debye) : 1.71705 O 0.015925 -0.951131 -1.066017 H 0.869391 -1.403029 -1.243406 C 0.146177 0.425392 -1.366451 H -0.431388 0.686589 -2.279967 H -0.240904 1.031709 -0.540513 H 1.234276 0.580232 -1.474238 Methanol-30water-NPT-pos-1_02252 FINAL SINGLE POINT ENERGY -115.607148181198 Magnitude (Debye) : 1.72743 O 0.017894 -0.947191 -1.056529 H 0.876799 -1.387516 -1.246266 C 0.152171 0.422910 -1.366616 H -0.446662 0.677149 -2.266606 H -0.207566 1.043320 -0.530100 H 1.243302 0.619657 -1.493971 Methanol-30water-NPT-pos-1_02253 FINAL SINGLE POINT ENERGY -115.607688173227 Magnitude (Debye) : 1.74208 O 0.019840 -0.943567 -1.046890 H 0.879335 -1.369095 -1.248766 C 0.158634 0.420686 -1.366794 H -0.457009 0.667144 -2.250257 H -0.174879 1.053886 -0.521246 H 1.244690 0.661283 -1.515636 Methanol-30water-NPT-pos-1_02254 FINAL SINGLE POINT ENERGY -115.607923516177 Magnitude (Debye) : 1.76133 O 0.021867 -0.940175 -1.037119 H 0.877984 -1.349612 -1.250782 C 0.165566 0.419027 -1.366806 H -0.463351 0.657471 -2.232290 H -0.143475 1.062455 -0.515083 H 1.237391 0.701662 -1.538866 Methanol-30water-NPT-pos-1_02255 FINAL SINGLE POINT ENERGY -115.607658411325 Magnitude (Debye) : 1.78474 O 0.023978 -0.936887 -1.027205 H 0.875178 -1.331565 -1.252547 C 0.172891 0.418169 -1.366432 H -0.467370 0.649142 -2.214703 H -0.114177 1.068456 -0.512117 H 1.222293 0.737709 -1.563304 Methanol-30water-NPT-pos-1_02256 FINAL SINGLE POINT ENERGY -115.606916452231 Magnitude (Debye) : 1.81045 O 0.026140 -0.933569 -1.017118 H 0.873701 -1.317456 -1.254456 C 0.180436 0.418258 -1.365484 H -0.471090 0.643088 -2.199538 H -0.087932 1.071857 -0.512065 H 1.202087 0.767028 -1.588740 Methanol-30water-NPT-pos-1_02257 FINAL SINGLE POINT ENERGY -115.605920201276 Magnitude (Debye) : 1.83501 O 0.028367 -0.930133 -1.006842 H 0.875218 -1.309047 -1.256704 C 0.187911 0.419334 -1.363863 H -0.476261 0.639932 -2.188162 H -0.065672 1.073212 -0.513894 H 1.180853 0.788129 -1.615186 Methanol-30water-NPT-pos-1_02258 FINAL SINGLE POINT ENERGY -115.604977209448 Magnitude (Debye) : 1.85412 O 0.030780 -0.926557 -0.996406 H 0.879274 -1.306874 -1.258973 C 0.194930 0.421345 -1.361601 H -0.483771 0.639823 -2.180704 H -0.048133 1.073559 -0.516056 H 1.163219 0.800426 -1.642837 Methanol-30water-NPT-pos-1_02259 FINAL SINGLE POINT ENERGY -115.604427838241 Magnitude (Debye) : 1.86386 O 0.033588 -0.922877 -0.985878 H 0.883534 -1.310314 -1.260427 C 0.201080 0.424189 -1.358856 H -0.493415 0.642423 -2.176008 H -0.035656 1.074170 -0.516918 H 1.153114 0.803925 -1.671817 Methanol-30water-NPT-pos-1_02260 FINAL SINGLE POINT ENERGY -115.604553073780 Magnitude (Debye) : 1.86197 O 0.037005 -0.919157 -0.975354 H 0.885059 -1.318090 -1.260066 C 0.206045 0.427766 -1.355869 H -0.504111 0.647055 -2.172123 H -0.028017 1.076188 -0.515281 H 1.152446 0.798744 -1.701757 Methanol-30water-NPT-pos-1_02261 FINAL SINGLE POINT ENERGY -115.605382260757 Magnitude (Debye) : 1.84860 O 0.041164 -0.915448 -0.964920 H 0.881704 -1.328848 -1.257164 C 0.209702 0.432019 -1.352909 H -0.514415 0.652924 -2.167038 H -0.024363 1.080272 -0.510809 H 1.160443 0.784824 -1.731432 Methanol-30water-NPT-pos-1_02262 FINAL SINGLE POINT ENERGY -115.606574879180 Magnitude (Debye) : 1.82638 O 0.046064 -0.911763 -0.954627 H 0.872923 -1.341585 -1.251607 C 0.212127 0.436921 -1.350197 H -0.523030 0.659304 -2.159286 H -0.023292 1.086421 -0.504142 H 1.174096 0.762084 -1.758797 Methanol-30water-NPT-pos-1_02263 FINAL SINGLE POINT ENERGY -115.607670893733 Magnitude (Debye) : 1.79975 O 0.051562 -0.908059 -0.944469 H 0.859934 -1.355837 -1.243972 C 0.213541 0.442424 -1.347852 H -0.529171 0.665658 -2.148281 H -0.023078 1.094046 -0.496632 H 1.189391 0.730879 -1.781459 Methanol-30water-NPT-pos-1_02264 FINAL SINGLE POINT ENERGY -115.608370409884 Magnitude (Debye) : 1.77379 O 0.057412 -0.904241 -0.934378 H 0.845226 -1.371631 -1.235389 C 0.214228 0.448412 -1.345865 H -0.532759 0.671689 -2.134412 H -0.021957 1.102264 -0.489841 H 1.202575 0.692358 -1.797320 Methanol-30water-NPT-pos-1_02265 FINAL SINGLE POINT ENERGY -115.608577194944 Magnitude (Debye) : 1.75256 O 0.063325 -0.900204 -0.924254 H 0.831545 -1.389127 -1.227179 C 0.214484 0.454684 -1.344120 H -0.534436 0.677334 -2.118945 H -0.018384 1.110246 -0.485047 H 1.211035 0.648544 -1.805095 Methanol-30water-NPT-pos-1_02266 FINAL SINGLE POINT ENERGY -115.608288221068 Magnitude (Debye) : 1.73776 O 0.069057 -0.895883 -0.913996 H 0.820661 -1.408018 -1.220365 C 0.214569 0.460962 -1.342436 H -0.535398 0.682715 -2.103750 H -0.011205 1.117494 -0.482900 H 1.213744 0.602173 -1.804604 Methanol-30water-NPT-pos-1_02267 FINAL SINGLE POINT ENERGY -115.607460080041 Magnitude (Debye) : 1.72846 O 0.074462 -0.891297 -0.903532 H 0.812629 -1.427042 -1.215325 C 0.214668 0.466918 -1.340617 H -0.537019 0.688021 -2.090826 H 0.000246 1.123982 -0.483299 H 1.211376 0.556381 -1.796831 Methanol-30water-NPT-pos-1_02268 FINAL SINGLE POINT ENERGY -115.606105583416 Magnitude (Debye) : 1.72218 O 0.079478 -0.886544 -0.892820 H 0.806044 -1.444065 -1.211817 C 0.214855 0.472225 -1.338505 H -0.540317 0.693367 -2.081694 H 0.016126 1.130164 -0.485447 H 1.206133 0.514328 -1.783793 Methanol-30water-NPT-pos-1_02269 FINAL SINGLE POINT ENERGY -115.604517826116 Magnitude (Debye) : 1.71657 O 0.084077 -0.881771 -0.881845 H 0.799050 -1.456746 -1.209343 C 0.215087 0.476597 -1.336035 H -0.545470 0.698666 -2.076898 H 0.036131 1.136838 -0.488099 H 1.201196 0.478826 -1.768198 Methanol-30water-NPT-pos-1_02270 FINAL SINGLE POINT ENERGY -115.603217149597 Magnitude (Debye) : 1.71077 O 0.088205 -0.877104 -0.870590 H 0.790369 -1.463370 -1.207588 C 0.215251 0.479834 -1.333249 H -0.551650 0.703607 -2.075851 H 0.059601 1.144880 -0.489948 H 1.199728 0.452065 -1.752876 Methanol-30water-NPT-pos-1_02271 FINAL SINGLE POINT ENERGY -115.602639400780 Magnitude (Debye) : 1.70564 O 0.091765 -0.872602 -0.859029 H 0.779871 -1.463414 -1.206692 C 0.215262 0.481832 -1.330268 H -0.557304 0.707740 -2.077102 H 0.085669 1.154874 -0.490103 H 1.203660 0.435500 -1.740114 Methanol-30water-NPT-pos-1_02272 FINAL SINGLE POINT ENERGY -115.602842975099 Magnitude (Debye) : 1.70324 O 0.094616 -0.868224 -0.847112 H 0.768620 -1.457686 -1.207305 C 0.215158 0.482582 -1.327220 H -0.560711 0.710619 -2.078871 H 0.113360 1.166783 -0.488456 H 1.212855 0.429870 -1.731184 Methanol-30water-NPT-pos-1_02273 FINAL SINGLE POINT ENERGY -115.603590555381 Magnitude (Debye) : 1.70606 O 0.096614 -0.863843 -0.834778 H 0.758405 -1.447983 -1.210407 C 0.215119 0.482159 -1.324176 H -0.560532 0.711937 -2.079560 H 0.141636 1.179827 -0.485760 H 1.225190 0.435207 -1.726297 Methanol-30water-NPT-pos-1_02274 FINAL SINGLE POINT ENERGY -115.604620770793 Magnitude (Debye) : 1.71627 O 0.097663 -0.859301 -0.821981 H 0.750854 -1.436350 -1.216913 C 0.215434 0.480713 -1.321120 H -0.556202 0.711605 -2.078151 H 0.169370 1.192675 -0.483341 H 1.237455 0.450789 -1.724920 Methanol-30water-NPT-pos-1_02275 FINAL SINGLE POINT ENERGY -115.605742253921 Magnitude (Debye) : 1.73480 O 0.097778 -0.854481 -0.808729 H 0.746448 -1.424178 -1.227118 C 0.216420 0.478454 -1.317958 H -0.548099 0.709778 -2.074400 H 0.195348 1.203856 -0.482585 H 1.246482 0.475114 -1.726197 Methanol-30water-NPT-pos-1_02276 FINAL SINGLE POINT ENERGY -115.606709978831 Magnitude (Debye) : 1.76073 O 0.097101 -0.849355 -0.795109 H 0.744052 -1.411734 -1.240286 C 0.218359 0.475628 -1.314548 H -0.537517 0.706838 -2.068844 H 0.218304 1.212195 -0.484442 H 1.250015 0.505973 -1.729287 Methanol-30water-NPT-pos-1_02277 FINAL SINGLE POINT ENERGY -115.607310267865 Magnitude (Debye) : 1.79096 O 0.095874 -0.843977 -0.781280 H 0.741357 -1.398460 -1.254744 C 0.221441 0.472491 -1.310743 H -0.526407 0.703304 -2.062589 H 0.237010 1.217137 -0.489091 H 1.247188 0.540656 -1.733571 Methanol-30water-NPT-pos-1_02278 FINAL SINGLE POINT ENERGY -115.607464803246 Magnitude (Debye) : 1.82086 O 0.094362 -0.838437 -0.767440 H 0.735895 -1.383787 -1.268435 C 0.225718 0.469289 -1.306440 H -0.516909 0.699697 -2.056898 H 0.250386 1.218911 -0.495829 H 1.238648 0.576234 -1.738768 Methanol-30water-NPT-pos-1_02279 FINAL SINGLE POINT ENERGY -115.607252004148 Magnitude (Debye) : 1.84557 O 0.092793 -0.832819 -0.753777 H 0.725978 -1.367819 -1.279614 C 0.231077 0.466251 -1.301636 H -0.510750 0.696362 -2.052647 H 0.257597 1.218517 -0.503177 H 1.226371 0.609872 -1.744945 Methanol-30water-NPT-pos-1_02280 FINAL SINGLE POINT ENERGY -115.606782047063 Magnitude (Debye) : 1.86131 O 0.091312 -0.827169 -0.740429 H 0.711176 -1.351630 -1.287343 C 0.237239 0.463582 -1.296437 H -0.508738 0.693331 -2.049878 H 0.258137 1.217501 -0.509200 H 1.213173 0.639094 -1.752391 Methanol-30water-NPT-pos-1_02281 FINAL SINGLE POINT ENERGY -115.606179962768 Magnitude (Debye) : 1.86650 O 0.089982 -0.821478 -0.727456 H 0.692327 -1.337145 -1.291690 C 0.243804 0.461469 -1.291027 H -0.510593 0.690306 -2.047713 H 0.251885 1.217502 -0.512030 H 1.201967 0.661954 -1.761344 Methanol-30water-NPT-pos-1_02282 FINAL SINGLE POINT ENERGY -115.605657640678 Magnitude (Debye) : 1.86223 O 0.088794 -0.815688 -0.714845 H 0.671121 -1.326723 -1.293583 C 0.250345 0.460096 -1.285602 H -0.515178 0.686779 -2.044695 H 0.239154 1.219672 -0.510514 H 1.194966 0.677078 -1.771656 Methanol-30water-NPT-pos-1_02283 FINAL SINGLE POINT ENERGY -115.605420436075 Magnitude (Debye) : 1.85171 O 0.087718 -0.809734 -0.702540 H 0.649350 -1.322509 -1.294290 C 0.256487 0.459662 -1.280307 H -0.520969 0.682230 -2.039368 H 0.220745 1.224215 -0.504698 H 1.193121 0.683640 -1.782543 Methanol-30water-NPT-pos-1_02284 FINAL SINGLE POINT ENERGY -115.605529080662 Magnitude (Debye) : 1.83879 O 0.086754 -0.803583 -0.690498 H 0.628067 -1.325701 -1.294641 C 0.261958 0.460372 -1.275205 H -0.526519 0.676299 -2.030780 H 0.197963 1.230311 -0.495875 H 1.196068 0.681340 -1.792582 Methanol-30water-NPT-pos-1_02285 FINAL SINGLE POINT ENERGY -115.605855268502 Magnitude (Debye) : 1.82625 O 0.085954 -0.797272 -0.678721 H 0.607120 -1.336029 -1.294407 C 0.266592 0.462396 -1.270272 H -0.530796 0.668893 -2.018798 H 0.172565 1.236499 -0.486129 H 1.202505 0.670440 -1.799986 Methanol-30water-NPT-pos-1_02286 FINAL SINGLE POINT ENERGY -115.606221043142 Magnitude (Debye) : 1.81488 O 0.085408 -0.790911 -0.667268 H 0.585381 -1.351805 -1.292319 C 0.270309 0.465813 -1.265426 H -0.533374 0.660220 -2.004199 H 0.146589 1.241278 -0.477646 H 1.210777 0.651798 -1.803016 Methanol-30water-NPT-pos-1_02287 FINAL SINGLE POINT ENERGY -115.606568304944 Magnitude (Debye) : 1.80358 O 0.085201 -0.784651 -0.656208 H 0.561489 -1.370518 -1.286740 C 0.273091 0.470570 -1.260559 H -0.534463 0.650757 -1.988589 H 0.122123 1.243663 -0.472088 H 1.219401 0.626856 -1.800382 Methanol-30water-NPT-pos-1_02288 FINAL SINGLE POINT ENERGY -115.606927614615 Magnitude (Debye) : 1.79051 O 0.085366 -0.778638 -0.645585 H 0.534582 -1.389606 -1.276488 C 0.274965 0.476477 -1.255579 H -0.534755 0.641164 -1.974134 H 0.101042 1.243527 -0.470198 H 1.227397 0.597544 -1.791492 Methanol-30water-NPT-pos-1_02289 FINAL SINGLE POINT ENERGY -115.607277344245 Magnitude (Debye) : 1.77425 O 0.085863 -0.772974 -0.635380 H 0.504677 -1.407073 -1.261393 C 0.275979 0.483221 -1.250444 H -0.535083 0.632146 -1.963095 H 0.084784 1.241699 -0.471650 H 1.234410 0.566112 -1.776532 Methanol-30water-NPT-pos-1_02290 FINAL SINGLE POINT ENERGY -115.607458457035 Magnitude (Debye) : 1.75458 O 0.086581 -0.767681 -0.625490 H 0.472660 -1.421865 -1.242442 C 0.276173 0.490392 -1.245191 H -0.535936 0.624312 -1.957255 H 0.074184 1.239853 -0.475125 H 1.240636 0.534915 -1.756365 Methanol-30water-NPT-pos-1_02291 FINAL SINGLE POINT ENERGY -115.607333600466 Magnitude (Debye) : 1.73268 O 0.087351 -0.762687 -0.615734 H 0.440023 -1.433963 -1.221630 C 0.275565 0.497539 -1.239931 H -0.537063 0.618079 -1.957416 H 0.069428 1.240151 -0.478649 H 1.246609 0.506208 -1.732312 Methanol-30water-NPT-pos-1_02292 FINAL SINGLE POINT ENERGY -115.606969709841 Magnitude (Debye) : 1.71095 O 0.087989 -0.757843 -0.605890 H 0.408397 -1.444158 -1.201526 C 0.274154 0.504228 -1.234830 H -0.537392 0.613668 -1.963218 H 0.070164 1.244658 -0.480219 H 1.252916 0.481991 -1.705885 Methanol-30water-NPT-pos-1_02293 FINAL SINGLE POINT ENERGY -115.606630808146 Magnitude (Debye) : 1.69249 O 0.088322 -0.752983 -0.595750 H 0.379040 -1.453399 -1.184546 C 0.271947 0.510123 -1.230045 H -0.535349 0.611156 -1.973343 H 0.075733 1.254602 -0.478575 H 1.259927 0.463908 -1.678545 Methanol-30water-NPT-pos-1_02294 FINAL SINGLE POINT ENERGY -115.606534931122 Magnitude (Debye) : 1.68045 O 0.088222 -0.747983 -0.585181 H 0.352462 -1.461929 -1.172171 C 0.268989 0.515041 -1.225647 H -0.529398 0.610533 -1.985962 H 0.085412 1.269790 -0.473805 H 1.267618 0.453185 -1.651525 Methanol-30water-NPT-pos-1_02295 FINAL SINGLE POINT ENERGY -115.606660699932 Magnitude (Debye) : 1.67713 O 0.087612 -0.742809 -0.574158 H 0.328438 -1.468804 -1.164540 C 0.265397 0.518959 -1.221589 H -0.518539 0.611741 -1.999256 H 0.098480 1.288553 -0.467357 H 1.275551 0.450582 -1.625759 Methanol-30water-NPT-pos-1_02296 FINAL SINGLE POINT ENERGY -115.606903558473 Magnitude (Debye) : 1.68312 O 0.086453 -0.737495 -0.562757 H 0.306330 -1.472176 -1.160706 C 0.261373 0.521984 -1.217720 H -0.502626 0.614694 -2.011841 H 0.114117 1.308306 -0.461467 H 1.283012 0.456338 -1.601915 Methanol-30water-NPT-pos-1_02297 FINAL SINGLE POINT ENERGY -115.607265186475 Magnitude (Debye) : 1.69703 O 0.084726 -0.732101 -0.551119 H 0.285473 -1.470158 -1.159313 C 0.257202 0.524287 -1.213848 H -0.482450 0.619293 -2.023043 H 0.131264 1.326387 -0.458322 H 1.289236 0.470133 -1.580468 Methanol-30water-NPT-pos-1_02298 FINAL SINGLE POINT ENERGY -115.607787755502 Magnitude (Debye) : 1.71597 O 0.082419 -0.726643 -0.539404 H 0.265407 -1.461655 -1.159249 C 0.253220 0.526049 -1.209779 H -0.459600 0.625410 -2.032932 H 0.148572 1.340783 -0.459371 H 1.293640 0.491067 -1.561763 Methanol-30water-NPT-pos-1_02299 FINAL SINGLE POINT ENERGY -115.608377889684 Magnitude (Debye) : 1.73659 O 0.079529 -0.721065 -0.527748 H 0.245928 -1.446827 -1.160000 C 0.249765 0.527420 -1.205358 H -0.436122 0.632850 -2.042107 H 0.164446 1.350564 -0.464951 H 1.295973 0.517694 -1.546035 Methanol-30water-NPT-pos-1_02300 FINAL SINGLE POINT ENERGY -115.608792855377 Magnitude (Debye) : 1.75604 O 0.076062 -0.715233 -0.516247 H 0.227019 -1.427116 -1.161722 C 0.247123 0.528502 -1.200498 H -0.414047 0.641285 -2.051253 H 0.177170 1.356040 -0.474199 H 1.296369 0.548107 -1.533394 Methanol-30water-NPT-pos-1_02301 FINAL SINGLE POINT ENERGY -115.608773685704 Magnitude (Debye) : 1.77261 O 0.072034 -0.708974 -0.504964 H 0.208728 -1.404842 -1.165045 C 0.245493 0.529363 -1.195211 H -0.394933 0.650191 -2.060635 H 0.185070 1.358653 -0.485231 H 1.295295 0.580090 -1.523805 Methanol-30water-NPT-pos-1_02302 FINAL SINGLE POINT ENERGY -115.608289362935 Magnitude (Debye) : 1.78591 O 0.067481 -0.702135 -0.493955 H 0.191020 -1.382448 -1.170591 C 0.244961 0.530067 -1.189616 H -0.379599 0.658828 -2.069774 H 0.186683 1.360603 -0.495570 H 1.293410 0.611327 -1.517059 Methanol-30water-NPT-pos-1_02303 FINAL SINGLE POINT ENERGY -115.607532127995 Magnitude (Debye) : 1.79660 O 0.062449 -0.694634 -0.483310 H 0.173706 -1.361704 -1.178339 C 0.245522 0.530711 -1.183904 H -0.368162 0.666290 -2.077475 H 0.180929 1.364142 -0.502832 H 1.291397 0.639632 -1.512726 Methanol-30water-NPT-pos-1_02304 FINAL SINGLE POINT ENERGY -115.606792238467 Magnitude (Debye) : 1.80593 O 0.056998 -0.686486 -0.473173 H 0.156444 -1.343292 -1.187210 C 0.247095 0.531472 -1.178254 H -0.360296 0.671628 -2.082221 H 0.167267 1.370698 -0.505507 H 1.289804 0.663175 -1.510133 Methanol-30water-NPT-pos-1_02305 FINAL SINGLE POINT ENERGY -115.606265451267 Magnitude (Debye) : 1.81504 O 0.051194 -0.677788 -0.463725 H 0.138841 -1.326976 -1.195216 C 0.249554 0.532625 -1.172761 H -0.355536 0.674021 -2.082712 H 0.145842 1.380218 -0.503506 H 1.288984 0.680655 -1.508388 Methanol-30water-NPT-pos-1_02306 FINAL SINGLE POINT ENERGY -115.606026906610 Magnitude (Debye) : 1.82419 O 0.045099 -0.668675 -0.455148 H 0.120586 -1.312165 -1.200100 C 0.252735 0.534513 -1.167413 H -0.353500 0.672918 -2.078313 H 0.117577 1.391178 -0.498141 H 1.289129 0.691414 -1.506480 Methanol-30water-NPT-pos-1_02307 FINAL SINGLE POINT ENERGY -115.606094548709 Magnitude (Debye) : 1.83232 O 0.038770 -0.659277 -0.447570 H 0.101519 -1.298486 -1.200080 C 0.256433 0.537475 -1.162109 H -0.353973 0.668116 -2.069266 H 0.084138 1.401255 -0.491553 H 1.290350 0.695447 -1.503430 Methanol-30water-NPT-pos-1_02308 FINAL SINGLE POINT ENERGY -115.606466053228 Magnitude (Debye) : 1.83735 O 0.032259 -0.649690 -0.441026 H 0.081626 -1.286120 -1.194370 C 0.260412 0.541766 -1.156701 H -0.356867 0.659769 -2.056661 H 0.047747 1.408232 -0.485951 H 1.292755 0.693340 -1.498413 Methanol-30water-NPT-pos-1_02309 FINAL SINGLE POINT ENERGY -115.607032378519 Magnitude (Debye) : 1.83695 O 0.025611 -0.639961 -0.435443 H 0.060992 -1.275874 -1.183370 C 0.264415 0.547496 -1.151043 H -0.362071 0.648325 -2.042167 H 0.010874 1.410700 -0.483020 H 1.296446 0.686149 -1.490856 Methanol-30water-NPT-pos-1_02310 FINAL SINGLE POINT ENERGY -115.607578164526 Magnitude (Debye) : 1.82961 O 0.018866 -0.630101 -0.430643 H 0.039741 -1.269018 -1.168509 C 0.268183 0.554628 -1.145036 H -0.369259 0.634442 -2.027646 H -0.024100 1.408416 -0.483583 H 1.301457 0.675244 -1.480459 Methanol-30water-NPT-pos-1_02311 FINAL SINGLE POINT ENERGY -115.607850717152 Magnitude (Debye) : 1.81526 O 0.012056 -0.620113 -0.426388 H 0.017983 -1.266841 -1.151746 C 0.271476 0.562990 -1.138674 H -0.377681 0.618909 -2.014721 H -0.055191 1.402382 -0.487497 H 1.307653 0.662161 -1.467177 Methanol-30water-NPT-pos-1_02312 FINAL SINGLE POINT ENERGY -115.607617888637 Magnitude (Debye) : 1.79532 O 0.005202 -0.610034 -0.422437 H -0.004204 -1.269994 -1.134792 C 0.274092 0.572293 -1.132069 H -0.386077 0.602612 -2.004465 H -0.081049 1.394732 -0.493706 H 1.314660 0.648466 -1.451166 Methanol-30water-NPT-pos-1_02313 FINAL SINGLE POINT ENERGY -115.606778907917 Magnitude (Debye) : 1.77214 O -0.001685 -0.599972 -0.418599 H -0.026711 -1.277880 -1.118385 C 0.275888 0.582158 -1.125446 H -0.392767 0.586536 -1.997317 H -0.101090 1.388425 -0.500446 H 1.321867 0.635656 -1.432719 Methanol-30water-NPT-pos-1_02314 FINAL SINGLE POINT ENERGY -115.605499854974 Magnitude (Debye) : 1.74842 O -0.008605 -0.590107 -0.414757 H -0.049335 -1.288520 -1.102140 C 0.276788 0.592168 -1.119094 H -0.395942 0.571775 -1.993236 H -0.115410 1.386659 -0.505694 H 1.328544 0.625106 -1.412227 Methanol-30water-NPT-pos-1_02315 FINAL SINGLE POINT ENERGY -115.604294565204 Magnitude (Debye) : 1.72662 O -0.015576 -0.580653 -0.410845 H -0.071723 -1.299068 -1.085058 C 0.276770 0.601934 -1.113294 H -0.394041 0.559511 -1.991981 H -0.124470 1.392017 -0.507811 H 1.334027 0.618009 -1.390163 Methanol-30water-NPT-pos-1_02316 FINAL SINGLE POINT ENERGY -115.603730014001 Magnitude (Debye) : 1.70865 O -0.022624 -0.571792 -0.406811 H -0.093409 -1.306718 -1.066306 C 0.275837 0.611183 -1.108233 H -0.386066 0.550927 -1.993355 H -0.128632 1.405571 -0.506207 H 1.337903 0.615332 -1.367062 Methanol-30water-NPT-pos-1_02317 FINAL SINGLE POINT ENERGY -115.604034957999 Magnitude (Debye) : 1.69568 O -0.029783 -0.563615 -0.402583 H -0.113913 -1.309524 -1.045800 C 0.274000 0.619801 -1.103950 H -0.371768 0.547069 -1.997341 H -0.127876 1.426426 -0.501628 H 1.340103 0.617748 -1.343476 Methanol-30water-NPT-pos-1_02318 FINAL SINGLE POINT ENERGY -115.605008279104 Magnitude (Debye) : 1.68794 O -0.037085 -0.556084 -0.398054 H -0.132885 -1.306939 -1.024437 C 0.271287 0.627819 -1.100335 H -0.351647 0.548696 -2.004112 H -0.121927 1.452038 -0.495868 H 1.340878 0.625570 -1.319915 Methanol-30water-NPT-pos-1_02319 FINAL SINGLE POINT ENERGY -115.606244702114 Magnitude (Debye) : 1.68487 O -0.044547 -0.549031 -0.393095 H -0.150198 -1.299944 -1.004029 C 0.267770 0.635360 -1.097177 H -0.326816 0.556169 -2.013936 H -0.110657 1.479068 -0.491080 H 1.340681 0.638710 -1.296798 Methanol-30water-NPT-pos-1_02320 FINAL SINGLE POINT ENERGY -115.607443192284 Magnitude (Debye) : 1.68550 O -0.052174 -0.542198 -0.387578 H -0.165946 -1.290694 -0.986937 C 0.263591 0.642572 -1.094237 H -0.298731 0.569407 -2.026980 H -0.094475 1.504338 -0.489100 H 1.340000 0.656657 -1.274420 Methanol-30water-NPT-pos-1_02321 FINAL SINGLE POINT ENERGY -115.608459814163 Magnitude (Debye) : 1.68890 O -0.059961 -0.535304 -0.381428 H -0.180318 -1.281586 -0.975360 C 0.258961 0.649585 -1.091318 H -0.268878 0.587911 -2.043021 H -0.074515 1.525526 -0.490987 H 1.339209 0.678497 -1.252955 Methanol-30water-NPT-pos-1_02322 FINAL SINGLE POINT ENERGY -115.609136034567 Magnitude (Debye) : 1.69441 O -0.067909 -0.528140 -0.374674 H -0.193367 -1.273989 -0.970412 C 0.254142 0.656475 -1.088319 H -0.238510 0.610834 -2.061181 H -0.052615 1.541578 -0.496814 H 1.338485 0.702950 -1.232485 Methanol-30water-NPT-pos-1_02323 FINAL SINGLE POINT ENERGY -115.609181892369 Magnitude (Debye) : 1.70186 O -0.076034 -0.520625 -0.367467 H -0.204840 -1.267451 -0.971544 C 0.249426 0.663263 -1.085261 H -0.208549 0.637047 -2.079866 H -0.031151 1.552853 -0.505663 H 1.337819 0.728455 -1.213040 Methanol-30water-NPT-pos-1_02324 FINAL SINGLE POINT ENERGY -115.608419573669 Magnitude (Debye) : 1.71157 O -0.084367 -0.512793 -0.360063 H -0.214189 -1.260005 -0.976770 C 0.245108 0.669917 -1.082275 H -0.179673 0.665203 -2.097011 H -0.012768 1.561007 -0.515809 H 1.337115 0.753305 -1.194648 Methanol-30water-NPT-pos-1_02325 FINAL SINGLE POINT ENERGY -115.607150486150 Magnitude (Debye) : 1.72425 O -0.092946 -0.504728 -0.352756 H -0.220783 -1.249316 -0.983519 C 0.241464 0.676388 -1.079545 H -0.152502 0.693804 -2.110565 H -0.000008 1.568476 -0.525140 H 1.336294 0.775811 -1.177337 Methanol-30water-NPT-pos-1_02326 FINAL SINGLE POINT ENERGY -115.606039707906 Magnitude (Debye) : 1.74064 O -0.101795 -0.496488 -0.345814 H -0.224174 -1.233836 -0.989545 C 0.238725 0.682665 -1.077218 H -0.127741 0.721282 -2.119001 H 0.005105 1.577555 -0.531786 H 1.335360 0.794500 -1.161107 Methanol-30water-NPT-pos-1_02327 FINAL SINGLE POINT ENERGY -115.605579817129 Magnitude (Debye) : 1.76105 O -0.110913 -0.488060 -0.339425 H -0.224270 -1.213492 -0.993563 C 0.237046 0.688828 -1.075312 H -0.106239 0.746126 -2.121700 H 0.001441 1.589337 -0.534773 H 1.334402 0.808293 -1.145883 Methanol-30water-NPT-pos-1_02328 FINAL SINGLE POINT ENERGY -115.605718210369 Magnitude (Debye) : 1.78495 O -0.120271 -0.479349 -0.333685 H -0.221367 -1.189834 -0.995525 C 0.236489 0.695072 -1.073667 H -0.088951 0.767003 -2.119108 H -0.011036 1.603122 -0.534350 H 1.333566 0.816640 -1.131485 Methanol-30water-NPT-pos-1_02329 FINAL SINGLE POINT ENERGY -115.606082427991 Magnitude (Debye) : 1.81087 O -0.129820 -0.470204 -0.328601 H -0.216036 -1.165661 -0.996515 C 0.237022 0.701663 -1.071968 H -0.076826 0.782876 -2.112666 H -0.031301 1.616725 -0.531784 H 1.333026 0.819569 -1.117648 Methanol-30water-NPT-pos-1_02330 FINAL SINGLE POINT ENERGY -115.606489372190 Magnitude (Debye) : 1.83643 O -0.139504 -0.460468 -0.324131 H -0.208911 -1.144137 -0.998156 C 0.238527 0.708862 -1.069822 H -0.070638 0.793061 -2.104477 H -0.057519 1.627430 -0.528794 H 1.332981 0.817650 -1.104081 Methanol-30water-NPT-pos-1_02331 FINAL SINGLE POINT ENERGY -115.607020906420 Magnitude (Debye) : 1.85877 O -0.149274 -0.450051 -0.320248 H -0.200477 -1.127594 -1.001574 C 0.240814 0.716840 -1.066853 H -0.070777 0.797228 -2.096695 H -0.087395 1.633009 -0.526962 H 1.333631 0.811884 -1.090553 Methanol-30water-NPT-pos-1_02332 FINAL SINGLE POINT ENERGY -115.607709072273 Magnitude (Debye) : 1.87489 O -0.159095 -0.438986 -0.316994 H -0.190984 -1.116600 -1.006465 C 0.243637 0.725645 -1.062812 H -0.077037 0.795351 -2.090793 H -0.118563 1.632406 -0.527326 H 1.335128 0.803566 -1.076963 Methanol-30water-NPT-pos-1_02333 FINAL SINGLE POINT ENERGY -115.608298606843 Magnitude (Debye) : 1.88246 O -0.168940 -0.427432 -0.314481 H -0.180533 -1.109896 -1.010976 C 0.246725 0.735190 -1.057648 H -0.088476 0.787669 -2.087017 H -0.148929 1.626055 -0.530193 H 1.337491 0.794128 -1.063386 Methanol-30water-NPT-pos-1_02334 FINAL SINGLE POINT ENERGY -115.608469665272 Magnitude (Debye) : 1.88052 O -0.178781 -0.415620 -0.312844 H -0.169243 -1.105247 -1.012532 C 0.249808 0.745266 -1.051522 H -0.103426 0.774708 -2.084344 H -0.176954 1.615873 -0.535109 H 1.340530 0.785017 -1.050062 Methanol-30water-NPT-pos-1_02335 FINAL SINGLE POINT ENERGY -115.608115257332 Magnitude (Debye) : 1.87003 O -0.188584 -0.403782 -0.312167 H -0.157324 -1.100561 -1.008953 C 0.252651 0.755570 -1.044764 H -0.119722 0.757351 -2.080983 H -0.201790 1.604948 -0.540993 H 1.343825 0.777590 -1.037345 Methanol-30water-NPT-pos-1_02336 FINAL SINGLE POINT ENERGY -115.607403611334 Magnitude (Debye) : 1.85348 O -0.198309 -0.392094 -0.312428 H -0.145058 -1.094716 -0.999246 C 0.255068 0.765743 -1.037767 H -0.135047 0.736860 -2.075140 H -0.223214 1.596887 -0.546451 H 1.346794 0.773039 -1.025613 Methanol-30water-NPT-pos-1_02337 FINAL SINGLE POINT ENERGY -115.606650198688 Magnitude (Debye) : 1.83406 O -0.207918 -0.380640 -0.313482 H -0.132681 -1.087928 -0.983903 C 0.256914 0.775447 -1.030886 H -0.147308 0.714834 -2.065676 H -0.241280 1.594860 -0.550259 H 1.348838 0.772319 -1.015176 Methanol-30water-NPT-pos-1_02338 FINAL SINGLE POINT ENERGY -115.606052992874 Magnitude (Debye) : 1.81471 O -0.217384 -0.369419 -0.315074 H -0.120239 -1.081674 -0.964735 C 0.258054 0.784448 -1.024353 H -0.154928 0.693081 -2.052516 H -0.255816 1.600630 -0.551868 H 1.349513 0.776098 -1.006195 Methanol-30water-NPT-pos-1_02339 FINAL SINGLE POINT ENERGY -115.605633014857 Magnitude (Debye) : 1.79744 O -0.226698 -0.358369 -0.316888 H -0.107539 -1.078109 -0.944233 C 0.258342 0.792663 -1.018242 H -0.157031 0.673449 -2.036785 H -0.266096 1.614057 -0.551628 H 1.348668 0.784704 -0.998642 Methanol-30water-NPT-pos-1_02340 FINAL SINGLE POINT ENERGY -115.605377891082 Magnitude (Debye) : 1.78294 O -0.235866 -0.347437 -0.318624 H -0.094268 -1.078953 -0.924540 C 0.257639 0.800155 -1.012488 H -0.153492 0.657639 -2.020688 H -0.270958 1.633333 -0.550598 H 1.346476 0.798108 -0.992290 Methanol-30water-NPT-pos-1_02341 FINAL SINGLE POINT ENERGY -115.605265153208 Magnitude (Debye) : 1.77039 O -0.244889 -0.336653 -0.320072 H -0.080261 -1.084305 -0.906483 C 0.255852 0.807081 -1.006952 H -0.144848 0.647051 -2.007142 H -0.269309 1.655775 -0.550075 H 1.343365 0.815925 -0.986744 Methanol-30water-NPT-pos-1_02342 FINAL SINGLE POINT ENERGY -115.605332324241 Magnitude (Debye) : 1.75781 O -0.253753 -0.326149 -0.321136 H -0.065751 -1.092235 -0.889372 C 0.252977 0.813626 -1.001500 H -0.132056 0.642689 -1.999114 H -0.260662 1.678701 -0.551125 H 1.339852 0.837444 -0.981512 Methanol-30water-NPT-pos-1_02343 FINAL SINGLE POINT ENERGY -115.605674825167 Magnitude (Debye) : 1.74297 O -0.262431 -0.316116 -0.321808 H -0.051361 -1.099553 -0.871732 C 0.249109 0.819955 -0.996091 H -0.116131 0.645173 -1.998727 H -0.245472 1.700097 -0.554282 H 1.336352 0.861675 -0.976083 Methanol-30water-NPT-pos-1_02344 FINAL SINGLE POINT ENERGY -115.606352145679 Magnitude (Debye) : 1.72463 O -0.270894 -0.306718 -0.322114 H -0.037848 -1.103171 -0.852283 C 0.244428 0.826173 -0.990831 H -0.097839 0.654789 -2.006427 H -0.225202 1.718978 -0.559433 H 1.333036 0.887378 -0.970003 Methanol-30water-NPT-pos-1_02345 FINAL SINGLE POINT ENERGY -115.607181716249 Magnitude (Debye) : 1.70343 O -0.279129 -0.298023 -0.322073 H -0.025785 -1.101256 -0.830589 C 0.239178 0.832311 -0.985979 H -0.077615 0.671502 -2.020652 H -0.202154 1.735454 -0.565856 H 1.329800 0.913113 -0.962909 Methanol-30water-NPT-pos-1_02346 FINAL SINGLE POINT ENERGY -115.607801233516 Magnitude (Debye) : 1.68218 O -0.287146 -0.289966 -0.321677 H -0.015333 -1.093815 -0.807273 C 0.233639 0.838345 -0.981886 H -0.055753 0.694865 -2.038248 H -0.179109 1.750484 -0.572404 H 1.326344 0.937309 -0.954532 Methanol-30water-NPT-pos-1_02347 FINAL SINGLE POINT ENERGY -115.607989394414 Magnitude (Debye) : 1.66526 O -0.294987 -0.282360 -0.320894 H -0.006136 -1.082707 -0.783892 C 0.228098 0.844244 -0.978891 H -0.032679 0.723920 -2.055420 H -0.158847 1.765326 -0.577819 H 1.322343 0.958381 -0.944688 Methanol-30water-NPT-pos-1_02348 FINAL SINGLE POINT ENERGY -115.607858602664 Magnitude (Debye) : 1.65720 O -0.302715 -0.274943 -0.319682 H 0.002582 -1.071012 -0.762496 C 0.222812 0.850038 -0.977229 H -0.009141 0.757177 -2.068745 H -0.143641 1.780787 -0.581106 H 1.317604 0.974891 -0.933243 Methanol-30water-NPT-pos-1_02349 FINAL SINGLE POINT ENERGY -115.607752646586 Magnitude (Debye) : 1.66080 O -0.310397 -0.267461 -0.318027 H 0.011637 -1.061713 -0.744898 C 0.217978 0.855847 -0.976964 H 0.013769 0.792728 -2.075928 H -0.134901 1.796635 -0.581808 H 1.312159 0.985723 -0.920102 Methanol-30water-NPT-pos-1_02350 FINAL SINGLE POINT ENERGY -115.607859069345 Magnitude (Debye) : 1.67579 O -0.318059 -0.259771 -0.315983 H 0.021310 -1.056164 -0.731889 C 0.213719 0.861875 -0.977964 H 0.034712 0.828449 -2.076254 H -0.133098 1.811523 -0.580049 H 1.306290 0.990234 -0.905213 Methanol-30water-NPT-pos-1_02351 FINAL SINGLE POINT ENERGY -115.608036527221 Magnitude (Debye) : 1.69860 O -0.325676 -0.251891 -0.313687 H 0.030964 -1.053359 -0.722970 C 0.210093 0.868351 -0.979926 H 0.052263 0.862239 -2.070746 H -0.137917 1.823489 -0.576352 H 1.300461 0.988341 -0.888600 Methanol-30water-NPT-pos-1_02352 FINAL SINGLE POINT ENERGY -115.608114467968 Magnitude (Debye) : 1.72352 O -0.333180 -0.243956 -0.311330 H 0.039219 -1.050605 -0.716774 C 0.207105 0.875454 -0.982411 H 0.065110 0.892248 -2.062011 H -0.148509 1.830704 -0.571372 H 1.295198 0.980527 -0.870427 Methanol-30water-NPT-pos-1_02353 FINAL SINGLE POINT ENERGY -115.608241678432 Magnitude (Debye) : 1.74487 O -0.340495 -0.236130 -0.309108 H 0.044544 -1.045016 -0.711824 C 0.204730 0.883261 -0.984918 H 0.072246 0.917036 -2.053643 H -0.163739 1.832094 -0.565664 H 1.290902 0.967765 -0.851066 Methanol-30water-NPT-pos-1_02354 FINAL SINGLE POINT ENERGY -115.608669044742 Magnitude (Debye) : 1.75899 O -0.347576 -0.228519 -0.307179 H 0.045867 -1.034835 -0.707142 C 0.202919 0.891717 -0.986974 H 0.073149 0.935625 -2.049116 H -0.182397 1.827675 -0.559561 H 1.287672 0.951406 -0.831160 Methanol-30water-NPT-pos-1_02355 FINAL SINGLE POINT ENERGY -115.609405476118 Magnitude (Debye) : 1.76511 O -0.354426 -0.221130 -0.305634 H 0.042943 -1.020133 -0.702578 C 0.201612 0.900643 -0.988246 H 0.067897 0.947443 -2.050415 H -0.203341 1.818583 -0.553147 H 1.285210 0.933042 -0.811621 Methanol-30water-NPT-pos-1_02356 FINAL SINGLE POINT ENERGY -115.610004016877 Magnitude (Debye) : 1.76510 O -0.361102 -0.213865 -0.304491 H 0.036461 -1.002876 -0.698880 C 0.200735 0.909763 -0.988611 H 0.057177 0.952246 -2.057105 H -0.225584 1.806846 -0.546323 H 1.282889 0.914382 -0.793560 Methanol-30water-NPT-pos-1_02357 FINAL SINGLE POINT ENERGY -115.609998314336 Magnitude (Debye) : 1.76236 O -0.367698 -0.206561 -0.303701 H 0.027810 -0.986350 -0.697465 C 0.200190 0.918760 -0.988145 H 0.042187 0.950109 -2.066513 H -0.248279 1.794925 -0.538964 H 1.279983 0.897135 -0.778137 Methanol-30water-NPT-pos-1_02358 FINAL SINGLE POINT ENERGY -115.609387929991 Magnitude (Debye) : 1.76039 O -0.374303 -0.199070 -0.303185 H 0.018463 -0.973855 -0.699825 C 0.199837 0.927323 -0.987031 H 0.024419 0.941513 -2.074882 H -0.270589 1.785121 -0.531113 H 1.275975 0.882896 -0.766371 Methanol-30water-NPT-pos-1_02359 FINAL SINGLE POINT ENERGY -115.608525812185 Magnitude (Debye) : 1.76166 O -0.380956 -0.191352 -0.302881 H 0.009140 -0.967053 -0.706694 C 0.199481 0.935194 -0.985453 H 0.005426 0.927397 -2.078735 H -0.291525 1.779018 -0.523166 H 1.270814 0.873028 -0.758978 Methanol-30water-NPT-pos-1_02360 FINAL SINGLE POINT ENERGY -115.607618690988 Magnitude (Debye) : 1.76685 O -0.387614 -0.183535 -0.302781 H -0.000652 -0.965027 -0.717513 C 0.198870 0.942203 -0.983525 H -0.013388 0.909123 -2.075868 H -0.309853 1.777235 -0.515909 H 1.265028 0.868563 -0.756272 Methanol-30water-NPT-pos-1_02361 FINAL SINGLE POINT ENERGY -115.606770777141 Magnitude (Debye) : 1.77465 O -0.394178 -0.175866 -0.302924 H -0.012298 -0.964877 -0.730629 C 0.197720 0.948264 -0.981270 H -0.030922 0.888351 -2.065838 H -0.324206 1.779554 -0.510373 H 1.259637 0.870119 -0.758168 Methanol-30water-NPT-pos-1_02362 FINAL SINGLE POINT ENERGY -115.606164872479 Magnitude (Debye) : 1.78226 O -0.400545 -0.168612 -0.303354 H -0.027249 -0.963296 -0.744053 C 0.195769 0.953365 -0.978635 H -0.046469 0.866858 -2.050040 H -0.333362 1.785300 -0.507555 H 1.255850 0.877875 -0.764256 Methanol-30water-NPT-pos-1_02363 FINAL SINGLE POINT ENERGY -115.605994841874 Magnitude (Debye) : 1.78628 O -0.406648 -0.161964 -0.304069 H -0.046347 -0.958009 -0.756240 C 0.192837 0.957533 -0.975517 H -0.059749 0.846345 -2.031426 H -0.336542 1.793745 -0.508137 H 1.254619 0.891581 -0.773918 Methanol-30water-NPT-pos-1_02364 FINAL SINGLE POINT ENERGY -115.606282463919 Magnitude (Debye) : 1.78384 O -0.412472 -0.155986 -0.304996 H -0.069530 -0.948550 -0.766596 C 0.188878 0.960816 -0.971801 H -0.070847 0.828281 -2.013843 H -0.333627 1.804377 -0.512308 H 1.256178 0.910596 -0.786451 Methanol-30water-NPT-pos-1_02365 FINAL SINGLE POINT ENERGY -115.606826806495 Magnitude (Debye) : 1.77356 O -0.418051 -0.150612 -0.305979 H -0.095874 -0.936381 -0.775655 C 0.183990 0.963260 -0.967429 H -0.080018 0.813843 -2.000978 H -0.325213 1.816998 -0.519718 H 1.259802 0.933923 -0.801137 Methanol-30water-NPT-pos-1_02366 FINAL SINGLE POINT ENERGY -115.607340319771 Magnitude (Debye) : 1.75615 O -0.423448 -0.145674 -0.306805 H -0.123921 -0.924394 -0.784894 C 0.178379 0.964903 -0.962470 H -0.087434 0.803983 -1.995164 H -0.312516 1.831646 -0.529578 H 1.263938 0.960226 -0.817254 Methanol-30water-NPT-pos-1_02367 FINAL SINGLE POINT ENERGY -115.607666722013 Magnitude (Debye) : 1.73445 O -0.428722 -0.140979 -0.307247 H -0.152260 -0.915695 -0.796074 C 0.172295 0.965785 -0.957157 H -0.093000 0.799511 -1.996609 H -0.297150 1.848365 -0.540858 H 1.266660 0.987872 -0.834039 Methanol-30water-NPT-pos-1_02368 FINAL SINGLE POINT ENERGY -115.607702206823 Magnitude (Debye) : 1.71261 O -0.433898 -0.136411 -0.307143 H -0.180127 -0.911979 -0.810212 C 0.165966 0.965973 -0.951861 H -0.096413 0.801083 -2.003501 H -0.280825 1.866884 -0.552527 H 1.266256 1.015024 -0.850654 Methanol-30water-NPT-pos-1_02369 FINAL SINGLE POINT ENERGY -115.607334287026 Magnitude (Debye) : 1.69490 O -0.438953 -0.132000 -0.306452 H -0.207638 -0.912488 -0.826798 C 0.159560 0.965603 -0.947010 H -0.097398 0.809048 -2.012872 H -0.265092 1.886340 -0.563736 H 1.261729 1.039789 -0.866188 Methanol-30water-NPT-pos-1_02370 FINAL SINGLE POINT ENERGY -115.606576469807 Magnitude (Debye) : 1.68425 O -0.443846 -0.127899 -0.305255 H -0.235445 -0.914425 -0.843916 C 0.153173 0.964899 -0.942999 H -0.095956 0.823283 -2.021666 H -0.251216 1.905237 -0.573875 H 1.253096 1.060393 -0.879696 Methanol-30water-NPT-pos-1_02371 FINAL SINGLE POINT ENERGY -115.605764479461 Magnitude (Debye) : 1.68135 O -0.448552 -0.124297 -0.303697 H -0.264181 -0.914459 -0.859160 C 0.146837 0.964155 -0.940134 H -0.092494 0.843114 -2.027556 H -0.240178 1.921716 -0.582495 H 1.241431 1.075349 -0.890254 Methanol-30water-NPT-pos-1_02372 FINAL SINGLE POINT ENERGY -115.605375236390 Magnitude (Debye) : 1.68473 O -0.453080 -0.121324 -0.301921 H -0.294084 -0.910212 -0.870646 C 0.140539 0.963690 -0.938597 H -0.087810 0.867356 -2.029383 H -0.232744 1.934018 -0.589170 H 1.228652 1.083584 -0.897026 Methanol-30water-NPT-pos-1_02373 FINAL SINGLE POINT ENERGY -115.605658766747 Magnitude (Debye) : 1.69174 O -0.457477 -0.119004 -0.300023 H -0.324942 -0.901083 -0.877662 C 0.134251 0.963785 -0.938437 H -0.082996 0.894436 -2.027293 H -0.229488 1.940930 -0.593390 H 1.217052 1.084512 -0.899339 Methanol-30water-NPT-pos-1_02374 FINAL SINGLE POINT ENERGY -115.606485650418 Magnitude (Debye) : 1.69972 O -0.461810 -0.117238 -0.298025 H -0.356236 -0.888434 -0.880908 C 0.127970 0.964630 -0.939563 H -0.079277 0.922569 -2.022623 H -0.230766 1.942070 -0.594526 H 1.208631 1.078041 -0.896758 Methanol-30water-NPT-pos-1_02375 FINAL SINGLE POINT ENERGY -115.607521058160 Magnitude (Debye) : 1.70696 O -0.466151 -0.115834 -0.295883 H -0.387359 -0.875180 -0.882290 C 0.121753 0.966298 -0.941760 H -0.077805 0.949956 -2.017532 H -0.236667 1.937944 -0.591877 H 1.204401 1.064532 -0.889177 Methanol-30water-NPT-pos-1_02376 FINAL SINGLE POINT ENERGY -115.608550143964 Magnitude (Debye) : 1.71281 O -0.470558 -0.114570 -0.293530 H -0.417845 -0.864739 -0.884197 C 0.115734 0.968739 -0.944730 H -0.079460 0.974986 -2.014363 H -0.246958 1.929793 -0.584791 H 1.203959 1.044761 -0.876897 Methanol-30water-NPT-pos-1_02377 FINAL SINGLE POINT ENERGY -115.609459065323 Magnitude (Debye) : 1.71725 O -0.475072 -0.113296 -0.290947 H -0.447487 -0.859458 -0.888305 C 0.110095 0.971804 -0.948152 H -0.084676 0.996383 -2.014835 H -0.261060 1.919238 -0.572844 H 1.205570 1.019916 -0.860682 Methanol-30water-NPT-pos-1_02378 FINAL SINGLE POINT ENERGY -115.610032863002 Magnitude (Debye) : 1.72041 O -0.479722 -0.112008 -0.288226 H -0.476273 -0.859356 -0.894551 C 0.105015 0.975290 -0.951744 H -0.093360 1.013278 -2.019365 H -0.278025 1.907823 -0.556047 H 1.206751 0.991590 -0.841737 Methanol-30water-NPT-pos-1_02379 FINAL SINGLE POINT ENERGY -115.609982565597 Magnitude (Debye) : 1.72238 O -0.484543 -0.110847 -0.285573 H -0.504177 -0.862194 -0.901132 C 0.100599 0.978992 -0.955292 H -0.104940 1.025205 -2.026882 H -0.296537 1.896586 -0.535033 H 1.205082 0.961716 -0.821592 Methanol-30water-NPT-pos-1_02380 FINAL SINGLE POINT ENERGY -115.609302731146 Magnitude (Debye) : 1.72327 O -0.489586 -0.110014 -0.283235 H -0.531041 -0.864819 -0.905569 C 0.096838 0.982739 -0.958637 H -0.118506 1.032077 -2.035237 H -0.314968 1.885875 -0.511109 H 1.198936 0.932409 -0.801902 Methanol-30water-NPT-pos-1_02381 FINAL SINGLE POINT ENERGY -115.608299852667 Magnitude (Debye) : 1.72346 O -0.494914 -0.109677 -0.281414 H -0.556626 -0.864689 -0.905962 C 0.093596 0.986405 -0.961642 H -0.133012 1.034158 -2.041978 H -0.331547 1.875500 -0.486121 H 1.187923 0.905756 -0.784237 Methanol-30water-NPT-pos-1_02382 FINAL SINGLE POINT ENERGY -115.607313492454 Magnitude (Debye) : 1.72350 O -0.500587 -0.109907 -0.280212 H -0.580748 -0.860840 -0.901782 C 0.090635 0.989890 -0.964169 H -0.147462 1.032011 -2.045098 H -0.344627 1.865113 -0.462143 H 1.173028 0.883584 -0.769889 Methanol-30water-NPT-pos-1_02383 FINAL SINGLE POINT ENERGY -115.606461747647 Magnitude (Debye) : 1.72402 O -0.506646 -0.110659 -0.279608 H -0.603394 -0.854198 -0.894113 C 0.087657 0.993089 -0.966069 H -0.161067 1.026430 -2.043550 H -0.352963 1.854614 -0.441089 H 1.156445 0.867273 -0.759743 Methanol-30water-NPT-pos-1_02384 FINAL SINGLE POINT ENERGY -115.605741436981 Magnitude (Debye) : 1.72537 O -0.513098 -0.111786 -0.279465 H -0.624791 -0.847297 -0.885390 C 0.084364 0.995873 -0.967178 H -0.173339 1.018350 -2.037475 H -0.355914 1.844416 -0.424384 H 1.141110 0.857631 -0.754236 Methanol-30water-NPT-pos-1_02385 FINAL SINGLE POINT ENERGY -115.605276257559 Magnitude (Debye) : 1.72732 O -0.519918 -0.113088 -0.279591 H -0.645327 -0.843291 -0.878571 C 0.080521 0.998079 -0.967330 H -0.184137 1.008770 -2.028164 H -0.353544 1.835529 -0.412752 H 1.129970 0.854886 -0.753440 Methanol-30water-NPT-pos-1_02386 FINAL SINGLE POINT ENERGY -115.605291805646 Magnitude (Debye) : 1.72878 O -0.527056 -0.114411 -0.279819 H -0.665302 -0.844361 -0.875837 C 0.076021 0.999503 -0.966376 H -0.193628 0.998671 -2.017759 H -0.346586 1.829457 -0.406152 H 1.125081 0.858784 -0.757224 Methanol-30water-NPT-pos-1_02387 FINAL SINGLE POINT ENERGY -115.605778269264 Magnitude (Debye) : 1.72809 O -0.534462 -0.115720 -0.280090 H -0.684605 -0.850353 -0.877492 C 0.070913 0.999927 -0.964211 H -0.202165 0.988962 -2.008676 H -0.336290 1.827924 -0.403907 H 1.126876 0.868723 -0.765430 Methanol-30water-NPT-pos-1_02388 FINAL SINGLE POINT ENERGY -115.606475085052 Magnitude (Debye) : 1.72372 O -0.542097 -0.117105 -0.280459 H -0.702626 -0.858753 -0.881948 C 0.065388 0.999154 -0.960818 H -0.210093 0.980437 -2.002828 H -0.324133 1.832396 -0.405024 H 1.133962 0.883830 -0.777923 Methanol-30water-NPT-pos-1_02389 FINAL SINGLE POINT ENERGY -115.607204013556 Magnitude (Debye) : 1.71510 O -0.549924 -0.118699 -0.281036 H -0.718497 -0.866059 -0.886803 C 0.059695 0.997080 -0.956294 H -0.217576 0.973762 -2.000934 H -0.311463 1.843476 -0.408641 H 1.143591 0.902963 -0.794485 Methanol-30water-NPT-pos-1_02390 FINAL SINGLE POINT ENERGY -115.607896827795 Magnitude (Debye) : 1.70300 O -0.557893 -0.120583 -0.281906 H -0.731474 -0.869409 -0.890119 C 0.054053 0.993744 -0.950853 H -0.224530 0.969459 -2.002271 H -0.299236 1.860404 -0.414408 H 1.152544 0.924681 -0.814654 Methanol-30water-NPT-pos-1_02391 FINAL SINGLE POINT ENERGY -115.608422961108 Magnitude (Debye) : 1.68951 O -0.565931 -0.122736 -0.283080 H -0.741224 -0.867611 -0.891200 C 0.048598 0.989352 -0.944795 H -0.230723 0.967870 -2.005021 H -0.287977 1.880980 -0.422533 H 1.158006 0.947285 -0.837615 Methanol-30water-NPT-pos-1_02392 FINAL SINGLE POINT ENERGY -115.608570191898 Magnitude (Debye) : 1.67760 O -0.573937 -0.125028 -0.284473 H -0.747921 -0.861469 -0.890836 C 0.043378 0.984235 -0.938456 H -0.235959 0.969100 -2.006995 H -0.277957 1.902046 -0.433468 H 1.158179 0.968921 -0.862206 Methanol-30water-NPT-pos-1_02393 FINAL SINGLE POINT ENERGY -115.608221317543 Magnitude (Debye) : 1.67049 O -0.581797 -0.127248 -0.285916 H -0.752168 -0.853468 -0.891053 C 0.038370 0.978781 -0.932174 H -0.240253 0.972980 -2.006357 H -0.269430 1.920296 -0.447444 H 1.152571 0.987739 -0.887010 Methanol-30water-NPT-pos-1_02394 FINAL SINGLE POINT ENERGY -115.607532260267 Magnitude (Debye) : 1.67071 O -0.589393 -0.129171 -0.287204 H -0.754731 -0.846802 -0.894346 C 0.033513 0.973359 -0.926253 H -0.243925 0.979080 -2.002135 H -0.262800 1.933078 -0.464117 H 1.142030 1.002052 -0.910499 Methanol-30water-NPT-pos-1_02395 FINAL SINGLE POINT ENERGY -115.606796217278 Magnitude (Debye) : 1.67909 O -0.596641 -0.130657 -0.288177 H -0.756164 -0.843836 -0.902422 C 0.028722 0.968259 -0.920951 H -0.247602 0.986761 -1.994448 H -0.258654 1.938965 -0.482430 H 1.128549 1.010491 -0.931204 Methanol-30water-NPT-pos-1_02396 FINAL SINGLE POINT ENERGY -115.606080640218 Magnitude (Debye) : 1.69413 O -0.603506 -0.131728 -0.288793 H -0.756531 -0.844800 -0.915096 C 0.023913 0.963657 -0.916466 H -0.252128 0.995261 -1.984471 H -0.257713 1.938031 -0.500658 H 1.114842 1.012109 -0.947870 Methanol-30water-NPT-pos-1_02397 FINAL SINGLE POINT ENERGY -115.605353687787 Magnitude (Debye) : 1.71215 O -0.610002 -0.132558 -0.289142 H -0.755473 -0.847779 -0.930196 C 0.019024 0.959607 -0.912943 H -0.258395 1.003782 -1.974153 H -0.260706 1.931818 -0.516604 H 1.103668 1.006436 -0.959563 Methanol-30water-NPT-pos-1_02398 FINAL SINGLE POINT ENERGY -115.604859142681 Magnitude (Debye) : 1.72859 O -0.616169 -0.133392 -0.289388 H -0.752553 -0.849967 -0.944603 C 0.014043 0.956062 -0.910483 H -0.267116 1.011574 -1.965677 H -0.268190 1.922909 -0.527928 H 1.097001 0.993489 -0.965718 Methanol-30water-NPT-pos-1_02399 FINAL SINGLE POINT ENERGY -115.605038498218 Magnitude (Debye) : 1.73966 O -0.622050 -0.134441 -0.289691 H -0.747603 -0.849140 -0.955570 C 0.009021 0.952932 -0.909165 H -0.278589 1.017996 -1.960783 H -0.280306 1.914072 -0.532622 H 1.095336 0.973772 -0.966134 Methanol-30water-NPT-pos-1_02400 FINAL SINGLE POINT ENERGY -115.606021356020 Magnitude (Debye) : 1.74372 O -0.627672 -0.135820 -0.290150 H -0.740864 -0.844567 -0.961643 C 0.004051 0.950159 -0.909047 H -0.292544 1.022565 -1.960175 H -0.296539 1.907159 -0.529509 H 1.097484 0.948279 -0.960955 Methanol-30water-NPT-pos-1_02401 FINAL SINGLE POINT ENERGY -115.607362176890 Magnitude (Debye) : 1.74176 O -0.633048 -0.137528 -0.290780 H -0.732946 -0.837301 -0.963030 C -0.000785 0.947764 -0.910147 H -0.308130 1.024994 -1.963290 H -0.315584 1.902310 -0.518598 H 1.100998 0.918476 -0.950669 Methanol-30water-NPT-pos-1_02402 FINAL SINGLE POINT ENERGY -115.608384773677 Magnitude (Debye) : 1.73696 O -0.638170 -0.139463 -0.291505 H -0.724655 -0.829933 -0.961461 C -0.005455 0.945837 -0.912413 H -0.324076 1.025206 -1.968560 H -0.335472 1.897984 -0.501102 H 1.103016 0.886210 -0.936094 Methanol-30water-NPT-pos-1_02403 FINAL SINGLE POINT ENERGY -115.608791513290 Magnitude (Debye) : 1.73325 O -0.643027 -0.141471 -0.292204 H -0.716768 -0.825798 -0.959496 C -0.009996 0.944475 -0.915708 H -0.338962 1.023354 -1.974004 H -0.353948 1.891806 -0.479102 H 1.101107 0.853549 -0.918342 Methanol-30water-NPT-pos-1_02404 FINAL SINGLE POINT ENERGY -115.608798605255 Magnitude (Debye) : 1.73356 O -0.647620 -0.143434 -0.292781 H -0.709829 -0.827618 -0.959265 C -0.014494 0.943715 -0.919811 H -0.351508 1.019812 -1.977890 H -0.368946 1.881645 -0.455039 H 1.093880 0.822577 -0.898741 Methanol-30water-NPT-pos-1_02405 FINAL SINGLE POINT ENERGY -115.608658741434 Magnitude (Debye) : 1.73853 O -0.651971 -0.145354 -0.293244 H -0.704056 -0.836162 -0.961196 C -0.019060 0.943494 -0.924440 H -0.360803 1.015146 -1.979214 H -0.378983 1.866433 -0.431204 H 1.081277 0.795202 -0.878721 Methanol-30water-NPT-pos-1_02406 FINAL SINGLE POINT ENERGY -115.608309474737 Magnitude (Debye) : 1.74630 O -0.656128 -0.147372 -0.293727 H -0.699418 -0.849891 -0.963709 C -0.023805 0.943641 -0.929288 H -0.366434 1.010066 -1.977965 H -0.383400 1.846554 -0.409338 H 1.064604 0.772971 -0.859695 Methanol-30water-NPT-pos-1_02407 FINAL SINGLE POINT ENERGY -115.607654794408 Magnitude (Debye) : 1.75360 O -0.660155 -0.149711 -0.294426 H -0.695803 -0.865869 -0.964150 C -0.028818 0.943896 -0.934056 H -0.368520 1.005356 -1.975135 H -0.382441 1.823879 -0.390373 H 1.046320 0.756938 -0.842939 Methanol-30water-NPT-pos-1_02408 FINAL SINGLE POINT ENERGY -115.606865129884 Magnitude (Debye) : 1.75699 O -0.664117 -0.152584 -0.295525 H -0.693147 -0.881183 -0.960169 C -0.034150 0.943954 -0.938489 H -0.367645 1.001790 -1.972492 H -0.377155 1.801463 -0.374373 H 1.029543 0.747605 -0.829507 Methanol-30water-NPT-pos-1_02409 FINAL SINGLE POINT ENERGY -115.606375187525 Magnitude (Debye) : 1.75394 O -0.668068 -0.156115 -0.297125 H -0.691445 -0.894005 -0.950681 C -0.039799 0.943505 -0.942394 H -0.364674 1.000050 -1.972075 H -0.369127 1.782866 -0.360751 H 1.017279 0.744973 -0.820206 Methanol-30water-NPT-pos-1_02410 FINAL SINGLE POINT ENERGY -115.606557965752 Magnitude (Debye) : 1.74328 O -0.672041 -0.160301 -0.299229 H -0.690707 -0.904115 -0.936257 C -0.045706 0.942294 -0.945643 H -0.360486 1.000641 -1.975454 H -0.360040 1.771149 -0.348812 H 1.011529 0.748685 -0.815621 Methanol-30water-NPT-pos-1_02411 FINAL SINGLE POINT ENERGY -115.607327799967 Magnitude (Debye) : 1.72551 O -0.676032 -0.165002 -0.301741 H -0.690881 -0.912939 -0.918998 C -0.051762 0.940177 -0.948163 H -0.355733 1.003834 -1.983029 H -0.351224 1.767828 -0.338437 H 1.012616 0.758178 -0.816161 Methanol-30water-NPT-pos-1_02412 FINAL SINGLE POINT ENERGY -115.608221260455 Magnitude (Debye) : 1.70279 O -0.680005 -0.169972 -0.304507 H -0.691819 -0.923013 -0.901932 C -0.057818 0.937159 -0.949914 H -0.350751 1.009624 -1.993727 H -0.343435 1.772332 -0.330508 H 1.019070 0.772743 -0.822045 Methanol-30water-NPT-pos-1_02413 FINAL SINGLE POINT ENERGY -115.608820595551 Magnitude (Debye) : 1.67846 O -0.683894 -0.174944 -0.307377 H -0.693274 -0.936766 -0.887913 C -0.063703 0.933380 -0.950903 H -0.345664 1.017724 -2.005311 H -0.336967 1.782309 -0.326702 H 1.028141 0.791479 -0.833228 Methanol-30water-NPT-pos-1_02414 FINAL SINGLE POINT ENERGY -115.608996781866 Magnitude (Debye) : 1.65608 O -0.687619 -0.179734 -0.310281 H -0.694915 -0.954991 -0.878429 C -0.069240 0.929062 -0.951195 H -0.340598 1.027592 -2.015134 H -0.331953 1.794554 -0.328805 H 1.036648 0.813226 -0.849302 Methanol-30water-NPT-pos-1_02415 FINAL SINGLE POINT ENERGY -115.608785137936 Magnitude (Debye) : 1.63833 O -0.691106 -0.184309 -0.313253 H -0.696366 -0.976045 -0.873098 C -0.074260 0.924450 -0.950922 H -0.335874 1.038495 -2.020951 H -0.328609 1.806029 -0.337977 H 1.041824 0.836554 -0.869459 Methanol-30water-NPT-pos-1_02416 FINAL SINGLE POINT ENERGY -115.608323755533 Magnitude (Debye) : 1.62640 O -0.694290 -0.188762 -0.316395 H -0.697267 -0.996520 -0.870263 C -0.078633 0.919764 -0.950276 H -0.332100 1.049585 -2.021533 H -0.327349 1.814616 -0.354289 H 1.041936 0.859838 -0.892526 Methanol-30water-NPT-pos-1_02417 FINAL SINGLE POINT ENERGY -115.607820356270 Magnitude (Debye) : 1.62017 O -0.697128 -0.193220 -0.319809 H -0.697329 -1.012803 -0.868123 C -0.082287 0.915173 -0.949488 H -0.330164 1.059979 -2.016980 H -0.328770 1.819493 -0.376593 H 1.036625 0.881398 -0.917076 Methanol-30water-NPT-pos-1_02418 FINAL SINGLE POINT ENERGY -115.607378786140 Magnitude (Debye) : 1.61869 O -0.699601 -0.197768 -0.323538 H -0.696355 -1.022455 -0.865610 C -0.085227 0.910782 -0.948800 H -0.331145 1.068828 -2.008720 H -0.333576 1.821170 -0.402670 H 1.026937 0.899661 -0.941569 Methanol-30water-NPT-pos-1_02419 FINAL SINGLE POINT ENERGY -115.606943629390 Magnitude (Debye) : 1.62067 O -0.701702 -0.202398 -0.327546 H -0.694238 -1.024983 -0.862806 C -0.087536 0.906631 -0.948436 H -0.336157 1.075360 -1.999186 H -0.342432 1.821165 -0.429620 H 1.015079 0.913326 -0.964523 Methanol-30water-NPT-pos-1_02420 FINAL SINGLE POINT ENERGY -115.606520699409 Magnitude (Debye) : 1.62478 O -0.703433 -0.206995 -0.331712 H -0.690927 -1.021984 -0.860959 C -0.089364 0.902725 -0.948578 H -0.346120 1.078888 -1.991172 H -0.355762 1.821320 -0.454452 H 1.003846 0.921502 -0.984661 Methanol-30water-NPT-pos-1_02421 FINAL SINGLE POINT ENERGY -115.606267512902 Magnitude (Debye) : 1.62986 O -0.704793 -0.211361 -0.335859 H -0.686399 -1.016669 -0.862156 C -0.090908 0.899081 -0.949363 H -0.361491 1.078795 -1.986956 H -0.373483 1.822891 -0.474766 H 0.995805 0.923784 -1.001032 Methanol-30water-NPT-pos-1_02422 FINAL SINGLE POINT ENERGY -115.606412511301 Magnitude (Debye) : 1.63538 O -0.705779 -0.215285 -0.339802 H -0.680652 -1.012628 -0.868539 C -0.092381 0.895779 -0.950896 H -0.382010 1.074528 -1.987519 H -0.394798 1.825810 -0.489247 H 0.992447 0.920258 -1.013050 Methanol-30water-NPT-pos-1_02423 FINAL SINGLE POINT ENERGY -115.606902896713 Magnitude (Debye) : 1.64156 O -0.706379 -0.218649 -0.343423 H -0.673741 -1.012061 -0.881200 C -0.093979 0.892961 -0.953276 H -0.406590 1.065654 -1.992237 H -0.418190 1.828621 -0.497759 H 0.993663 0.911440 -1.020484 Methanol-30water-NPT-pos-1_02424 FINAL SINGLE POINT ENERGY -115.607347891467 Magnitude (Debye) : 1.64906 O -0.706580 -0.221508 -0.346725 H -0.665861 -1.014559 -0.899366 C -0.095868 0.890781 -0.956598 H -0.433439 1.051981 -1.999242 H -0.441670 1.829124 -0.501041 H 0.997834 0.898195 -1.023416 Methanol-30water-NPT-pos-1_02425 FINAL SINGLE POINT ENERGY -115.607456235551 Magnitude (Debye) : 1.65843 O -0.706363 -0.224061 -0.349819 H -0.657385 -1.017483 -0.920584 C -0.098170 0.889334 -0.960938 H -0.460366 1.033708 -2.006204 H -0.463174 1.825298 -0.500250 H 1.002463 0.881646 -1.022216 Methanol-30water-NPT-pos-1_02426 FINAL SINGLE POINT ENERGY -115.607405196102 Magnitude (Debye) : 1.66990 O -0.705716 -0.226563 -0.352867 H -0.648813 -1.017581 -0.941766 C -0.100976 0.888613 -0.966327 H -0.485181 1.011496 -2.011131 H -0.480953 1.816036 -0.496567 H 1.005023 0.863086 -1.017514 Methanol-30water-NPT-pos-1_02427 FINAL SINGLE POINT ENERGY -115.607582079867 Magnitude (Debye) : 1.68362 O -0.704644 -0.229225 -0.356004 H -0.640673 -1.012561 -0.960318 C -0.104346 0.888492 -0.972734 H -0.506052 0.986452 -2.012935 H -0.493855 1.801528 -0.490934 H 1.003664 0.843879 -1.010171 Methanol-30water-NPT-pos-1_02428 FINAL SINGLE POINT ENERGY -115.608076944599 Magnitude (Debye) : 1.69963 O -0.703172 -0.232166 -0.359296 H -0.633405 -1.001947 -0.974868 C -0.108306 0.888747 -0.980060 H -0.521759 0.960021 -2.011695 H -0.501460 1.783286 -0.483924 H 0.997627 0.825348 -1.001205 Methanol-30water-NPT-pos-1_02429 FINAL SINGLE POINT ENERGY -115.608516848422 Magnitude (Debye) : 1.71749 O -0.701351 -0.235396 -0.362710 H -0.627266 -0.987297 -0.985567 C -0.112848 0.889089 -0.988132 H -0.531840 0.933833 -2.008669 H -0.504073 1.763878 -0.475727 H 0.987365 0.808675 -0.991709 Methanol-30water-NPT-pos-1_02430 FINAL SINGLE POINT ENERGY -115.608457385835 Magnitude (Debye) : 1.73598 O -0.699248 -0.238826 -0.366122 H -0.622302 -0.971878 -0.993997 C -0.117929 0.889213 -0.996709 H -0.536586 0.909517 -2.006064 H -0.502545 1.746348 -0.466316 H 0.974411 0.794808 -0.982754 Methanol-30water-NPT-pos-1_02431 FINAL SINGLE POINT ENERGY -115.607884694309 Magnitude (Debye) : 1.75314 O -0.696939 -0.242318 -0.369358 H -0.618406 -0.959727 -1.002556 C -0.123486 0.888864 -1.005483 H -0.536881 0.888538 -2.006533 H -0.497944 1.733397 -0.455779 H 0.961011 0.784417 -0.975304 Methanol-30water-NPT-pos-1_02432 FINAL SINGLE POINT ENERGY -115.607234339571 Magnitude (Debye) : 1.76689 O -0.694496 -0.245757 -0.372276 H -0.615483 -0.954088 -1.013206 C -0.129453 0.887887 -1.014120 H -0.533872 0.872080 -2.012396 H -0.491202 1.726575 -0.444736 H 0.949549 0.777903 -0.970163 Methanol-30water-NPT-pos-1_02433 FINAL SINGLE POINT ENERGY -115.606851245074 Magnitude (Debye) : 1.77561 O -0.691971 -0.249139 -0.374857 H -0.613604 -0.955907 -1.026133 C -0.135764 0.886254 -1.022310 H -0.528551 0.861000 -2.024761 H -0.482917 1.725867 -0.434571 H 0.941851 0.775442 -0.967969 Methanol-30water-NPT-pos-1_02434 FINAL SINGLE POINT ENERGY -115.606636479493 Magnitude (Debye) : 1.77838 O -0.689393 -0.252580 -0.377231 H -0.613050 -0.963524 -1.039405 C -0.142331 0.884037 -1.029836 H -0.521480 0.855829 -2.042959 H -0.473425 1.729909 -0.427257 H 0.938617 0.777048 -0.969206 Methanol-30water-NPT-pos-1_02435 FINAL SINGLE POINT ENERGY -115.606473077935 Magnitude (Debye) : 1.77505 O -0.686778 -0.256242 -0.379624 H -0.614174 -0.973813 -1.049959 C -0.149019 0.881355 -1.036613 H -0.512804 0.856762 -2.064650 H -0.463036 1.736647 -0.424847 H 0.939230 0.782580 -0.974218 Methanol-30water-NPT-pos-1_02436 FINAL SINGLE POINT ENERGY -115.606506122395 Magnitude (Debye) : 1.76629 O -0.684145 -0.260251 -0.382254 H -0.617201 -0.983763 -1.055065 C -0.155623 0.878344 -1.042693 H -0.502520 0.863615 -2.086565 H -0.452247 1.744064 -0.428907 H 0.942054 0.791709 -0.983170 Methanol-30water-NPT-pos-1_02437 FINAL SINGLE POINT ENERGY -115.606983306056 Magnitude (Debye) : 1.75363 O -0.681515 -0.264632 -0.385265 H -0.622099 -0.991585 -1.053375 C -0.161889 0.875129 -1.048224 H -0.490792 0.875792 -2.105480 H -0.441840 1.750704 -0.440105 H 0.945029 0.803864 -0.995993 Methanol-30water-NPT-pos-1_02438 FINAL SINGLE POINT ENERGY -115.607833031042 Magnitude (Debye) : 1.73936 O -0.678924 -0.269297 -0.388679 H -0.628553 -0.997195 -1.045353 C -0.167541 0.871817 -1.053406 H -0.478156 0.892298 -2.119020 H -0.432846 1.755935 -0.458047 H 0.946303 0.818217 -1.012320 Methanol-30water-NPT-pos-1_02439 FINAL SINGLE POINT ENERGY -115.608646543272 Magnitude (Debye) : 1.72612 O -0.676408 -0.274054 -0.392403 H -0.636032 -1.002201 -1.033195 C -0.172320 0.868489 -1.058445 H -0.465570 0.911801 -2.126147 H -0.426442 1.759977 -0.481325 H 0.944695 0.833724 -1.031479 Methanol-30water-NPT-pos-1_02440 FINAL SINGLE POINT ENERGY -115.609008812111 Magnitude (Debye) : 1.71620 O -0.673998 -0.278641 -0.396258 H -0.643910 -1.009336 -1.020182 C -0.176017 0.865198 -1.063509 H -0.454362 0.932753 -2.127350 H -0.423788 1.763689 -0.507767 H 0.939938 0.849225 -1.052527 Methanol-30water-NPT-pos-1_02441 FINAL SINGLE POINT ENERGY -115.608825268760 Magnitude (Debye) : 1.71060 O -0.671716 -0.282813 -0.400058 H -0.651614 -1.021152 -1.009451 C -0.178503 0.861976 -1.068690 H -0.446092 0.953537 -2.124527 H -0.425829 1.768131 -0.534857 H 0.932718 0.863580 -1.074335 Methanol-30water-NPT-pos-1_02442 FINAL SINGLE POINT ENERGY -115.608228415466 Magnitude (Debye) : 1.70848 O -0.669565 -0.286439 -0.403704 H -0.658692 -1.038357 -1.002585 C -0.179750 0.858865 -1.073998 H -0.442348 0.972620 -2.120528 H -0.433089 1.773958 -0.560257 H 0.924509 0.875809 -1.095712 Methanol-30water-NPT-pos-1_02443 FINAL SINGLE POINT ENERGY -115.607360916090 Magnitude (Debye) : 1.70735 O -0.667544 -0.289558 -0.407226 H -0.664797 -1.058990 -0.999023 C -0.179841 0.855948 -1.079379 H -0.444466 0.988634 -2.118324 H -0.445494 1.780894 -0.582232 H 0.917211 0.885207 -1.115538 Methanol-30water-NPT-pos-1_02444 FINAL SINGLE POINT ENERGY -115.606461626948 Magnitude (Debye) : 1.70411 O -0.665648 -0.292330 -0.410743 H -0.669605 -1.079233 -0.996798 C -0.178956 0.853359 -1.084785 H -0.453200 1.000398 -2.119964 H -0.462319 1.787603 -0.599844 H 0.912618 0.891406 -1.132903 Methanol-30water-NPT-pos-1_02445 FINAL SINGLE POINT ENERGY -115.605918686386 Magnitude (Debye) : 1.69648 O -0.663876 -0.294928 -0.414387 H -0.672797 -1.095133 -0.993870 C -0.177344 0.851265 -1.090236 H -0.468456 1.006873 -2.125806 H -0.482273 1.792051 -0.612861 H 0.911846 0.894367 -1.147207 Methanol-30water-NPT-pos-1_02446 FINAL SINGLE POINT ENERGY -115.606019823266 Magnitude (Debye) : 1.68434 O -0.662225 -0.297455 -0.418237 H -0.674067 -1.104090 -0.989138 C -0.175274 0.849823 -1.095846 H -0.489204 1.007197 -2.134454 H -0.503721 1.792172 -0.621511 H 0.914929 0.894324 -1.158191 Methanol-30water-NPT-pos-1_02447 FINAL SINGLE POINT ENERGY -115.606698287537 Magnitude (Debye) : 1.67023 O -0.660693 -0.299896 -0.422289 H -0.673141 -1.105647 -0.982871 C -0.172993 0.849127 -1.101783 H -0.513652 1.000807 -2.143424 H -0.524948 1.786503 -0.626229 H 0.920797 0.891703 -1.165911 Methanol-30water-NPT-pos-1_02448 FINAL SINGLE POINT ENERGY -115.607613166198 Magnitude (Debye) : 1.65872 O -0.659272 -0.302119 -0.426447 H -0.669798 -1.101638 -0.976708 C -0.170713 0.849170 -1.108212 H -0.539591 0.987596 -2.150114 H -0.544413 1.774600 -0.627459 H 0.927635 0.887052 -1.170674 Methanol-30water-NPT-pos-1_02449 FINAL SINGLE POINT ENERGY -115.608423715868 Magnitude (Debye) : 1.65465 O -0.657945 -0.303911 -0.430545 H -0.663879 -1.095651 -0.973252 C -0.168595 0.849823 -1.115228 H -0.564806 0.968013 -2.152608 H -0.560942 1.757196 -0.625540 H 0.933472 0.880994 -1.172976 Methanol-30water-NPT-pos-1_02450 FINAL SINGLE POINT ENERGY -115.609045789293 Magnitude (Debye) : 1.66099 O -0.656687 -0.305059 -0.434400 H -0.655279 -1.091616 -0.975103 C -0.166766 0.850838 -1.122822 H -0.587445 0.943070 -2.150182 H -0.573840 1.736112 -0.620660 H 0.936737 0.874188 -1.173442 Methanol-30water-NPT-pos-1_02451 FINAL SINGLE POINT ENERGY -115.609442008988 Magnitude (Debye) : 1.67742 O -0.655472 -0.305481 -0.437899 H -0.643946 -1.091774 -0.983525 C -0.165319 0.851892 -1.130874 H -0.606272 0.914256 -2.143495 H -0.582893 1.713933 -0.612917 H 0.936664 0.867293 -1.172790 Methanol-30water-NPT-pos-1_02452 FINAL SINGLE POINT ENERGY -115.609318487227 Magnitude (Debye) : 1.70048 O -0.654268 -0.305304 -0.441057 H -0.629950 -1.095338 -0.997547 C -0.164333 0.852644 -1.139155 H -0.620808 0.883392 -2.134505 H -0.588222 1.693448 -0.602495 H 0.933460 0.860922 -1.171783 Methanol-30water-NPT-pos-1_02453 FINAL SINGLE POINT ENERGY -115.608481875508 Magnitude (Debye) : 1.72508 O -0.653040 -0.304816 -0.444003 H -0.613590 -1.099098 -1.014326 C -0.163885 0.852812 -1.147347 H -0.631285 0.852432 -2.126083 H -0.590040 1.676995 -0.589943 H 0.928229 0.855596 -1.171179 Methanol-30water-NPT-pos-1_02454 FINAL SINGLE POINT ENERGY -115.607273409513 Magnitude (Debye) : 1.74635 O -0.651748 -0.304345 -0.446903 H -0.595407 -1.099382 -1.030439 C -0.164065 0.852230 -1.155086 H -0.638390 0.823274 -2.121277 H -0.588430 1.665932 -0.576407 H 0.922655 0.851694 -1.171679 Methanol-30water-NPT-pos-1_02455 FINAL SINGLE POINT ENERGY -115.606360879437 Magnitude (Debye) : 1.76106 O -0.650355 -0.304133 -0.449888 H -0.576065 -1.093825 -1.043165 C -0.164969 0.850865 -1.162040 H -0.642826 0.797624 -2.122370 H -0.583288 1.660503 -0.563659 H 0.918466 0.849420 -1.173872 Methanol-30water-NPT-pos-1_02456 FINAL SINGLE POINT ENERGY -115.606128451130 Magnitude (Debye) : 1.76818 O -0.648842 -0.304280 -0.453008 H -0.556162 -1.082261 -1.051262 C -0.166674 0.848788 -1.167992 H -0.644875 0.776947 -2.130069 H -0.574470 1.660090 -0.553825 H 0.916829 0.848789 -1.178208 Methanol-30water-NPT-pos-1_02457 FINAL SINGLE POINT ENERGY -115.606433036040 Magnitude (Debye) : 1.76876 O -0.647212 -0.304724 -0.456220 H -0.536054 -1.066854 -1.055210 C -0.169195 0.846126 -1.172882 H -0.644251 0.762446 -2.143286 H -0.562018 1.663657 -0.548932 H 0.917908 0.849631 -1.184971 Methanol-30water-NPT-pos-1_02458 FINAL SINGLE POINT ENERGY -115.606924421971 Magnitude (Debye) : 1.76541 O -0.645494 -0.305273 -0.459401 H -0.515778 -1.051552 -1.056956 C -0.172444 0.843019 -1.176799 H -0.640330 0.754996 -2.159627 H -0.546331 1.670157 -0.550465 H 0.920804 0.851600 -1.194251 Methanol-30water-NPT-pos-1_02459 FINAL SINGLE POINT ENERGY -115.607486230438 Magnitude (Debye) : 1.76150 O -0.643728 -0.305685 -0.462397 H -0.495127 -1.040746 -1.058983 C -0.176224 0.839595 -1.179923 H -0.632583 0.755035 -2.176256 H -0.528227 1.678798 -0.559080 H 0.923925 0.854197 -1.205930 Methanol-30water-NPT-pos-1_02460 FINAL SINGLE POINT ENERGY -115.608189542251 Magnitude (Debye) : 1.75989 O -0.641950 -0.305788 -0.465115 H -0.473946 -1.037344 -1.062834 C -0.180254 0.835968 -1.182481 H -0.620943 0.762474 -2.190730 H -0.508875 1.689152 -0.574509 H 0.925582 0.856819 -1.219673 Methanol-30water-NPT-pos-1_02461 FINAL SINGLE POINT ENERGY -115.608863097603 Magnitude (Debye) : 1.76182 O -0.640164 -0.305574 -0.467593 H -0.452532 -1.041309 -1.067937 C -0.184214 0.832242 -1.184697 H -0.605990 0.776675 -2.201556 H -0.489657 1.701135 -0.595655 H 0.924566 0.858821 -1.234959 Methanol-30water-NPT-pos-1_02462 FINAL SINGLE POINT ENERGY -115.609136204470 Magnitude (Debye) : 1.76643 O -0.638343 -0.305194 -0.469990 H -0.431765 -1.049923 -1.071817 C -0.187797 0.828527 -1.186766 H -0.588952 0.796500 -2.208445 H -0.471958 1.714819 -0.620834 H 0.920501 0.859577 -1.251121 Methanol-30water-NPT-pos-1_02463 FINAL SINGLE POINT ENERGY -115.608901041923 Magnitude (Debye) : 1.77118 O -0.636453 -0.304856 -0.472493 H -0.412816 -1.059448 -1.071491 C -0.190741 0.824960 -1.188830 H -0.571551 0.820425 -2.212256 H -0.456951 1.730136 -0.648107 H 0.913952 0.858550 -1.267403 Methanol-30water-NPT-pos-1_02464 FINAL SINGLE POINT ENERGY -115.608399292952 Magnitude (Debye) : 1.77275 O -0.634487 -0.304721 -0.475240 H -0.396671 -1.066843 -1.064876 C -0.192858 0.821723 -1.190984 H -0.555753 0.846689 -2.214652 H -0.445426 1.746566 -0.675590 H 0.906290 0.855341 -1.283027 Methanol-30water-NPT-pos-1_02465 FINAL SINGLE POINT ENERGY -115.607879126791 Magnitude (Debye) : 1.76824 O -0.632487 -0.304844 -0.478262 H -0.383752 -1.070782 -1.051547 C -0.194033 0.819047 -1.193301 H -0.543409 0.873452 -2.217461 H -0.437701 1.762988 -0.701639 H 0.899340 0.849742 -1.297265 Methanol-30water-NPT-pos-1_02466 FINAL SINGLE POINT ENERGY -115.607375961648 Magnitude (Debye) : 1.75630 O -0.630545 -0.305149 -0.481483 H -0.373742 -1.071988 -1.032856 C -0.194221 0.817185 -1.195881 H -0.535897 0.898900 -2.221932 H -0.433644 1.777809 -0.724890 H 0.894878 0.841752 -1.309512 Methanol-30water-NPT-pos-1_02467 FINAL SINGLE POINT ENERGY -115.606870952530 Magnitude (Debye) : 1.73808 O -0.628790 -0.305444 -0.484738 H -0.365629 -1.072968 -1.011537 C -0.193416 0.816368 -1.198875 H -0.533861 0.921315 -2.228212 H -0.432764 1.789309 -0.744205 H 0.894097 0.831589 -1.319332 Methanol-30water-NPT-pos-1_02468 FINAL SINGLE POINT ENERGY -115.606457423827 Magnitude (Debye) : 1.71711 O -0.627350 -0.305474 -0.487826 H -0.358041 -1.076989 -0.990791 C -0.191628 0.816744 -1.202467 H -0.537164 0.939141 -2.235340 H -0.434347 1.796074 -0.758621 H 0.897230 0.819680 -1.326487 Methanol-30water-NPT-pos-1_02469 FINAL SINGLE POINT ENERGY -115.606410482313 Magnitude (Debye) : 1.69799 O -0.626312 -0.305034 -0.490598 H -0.349853 -1.086321 -0.973020 C -0.188865 0.818339 -1.206837 H -0.545026 0.951120 -2.241730 H -0.437595 1.797338 -0.767337 H 0.903509 0.806662 -1.330952 Methanol-30water-NPT-pos-1_02470 FINAL SINGLE POINT ENERGY -115.606724904480 Magnitude (Debye) : 1.68453 O -0.625685 -0.304074 -0.493024 H -0.340804 -1.100583 -0.958846 C -0.185140 0.821035 -1.212102 H -0.556276 0.956440 -2.245816 H -0.441734 1.793169 -0.769750 H 0.911468 0.793348 -1.332918 Methanol-30water-NPT-pos-1_02471 FINAL SINGLE POINT ENERGY -115.607197913222 Magnitude (Debye) : 1.67866 O -0.625393 -0.302717 -0.495184 H -0.331605 -1.116595 -0.947222 C -0.180484 0.824579 -1.218284 H -0.569608 0.954859 -2.246571 H -0.446087 1.784417 -0.765514 H 0.919434 0.780671 -1.332794 Methanol-30water-NPT-pos-1_02472 FINAL SINGLE POINT ENERGY -115.607749622463 Magnitude (Debye) : 1.68040 O -0.625323 -0.301170 -0.497213 H -0.323439 -1.129933 -0.936476 C -0.174959 0.828635 -1.225289 H -0.583810 0.946755 -2.243799 H -0.450084 1.772474 -0.754647 H 0.926018 0.769580 -1.331182 Methanol-30water-NPT-pos-1_02473 FINAL SINGLE POINT ENERGY -115.608486876730 Magnitude (Debye) : 1.68843 O -0.625362 -0.299610 -0.499223 H -0.317310 -1.136907 -0.925384 C -0.168673 0.832846 -1.232906 H -0.597926 0.933076 -2.238190 H -0.453208 1.758854 -0.737669 H 0.930469 0.760927 -1.328835 Methanol-30water-NPT-pos-1_02474 FINAL SINGLE POINT ENERGY -115.609316986547 Magnitude (Debye) : 1.70072 O -0.625436 -0.298109 -0.501266 H -0.313583 -1.135920 -0.913742 C -0.161788 0.836906 -1.240829 H -0.611329 0.915232 -2.231164 H -0.454909 1.744773 -0.715741 H 0.932850 0.755356 -1.326593 Methanol-30water-NPT-pos-1_02475 FINAL SINGLE POINT ENERGY -115.609845178373 Magnitude (Debye) : 1.71500 O -0.625520 -0.296604 -0.503323 H -0.311771 -1.128033 -0.902487 C -0.154516 0.840601 -1.248687 H -0.623670 0.894908 -2.224497 H -0.454541 1.730907 -0.690722 H 0.934013 0.753224 -1.325295 Methanol-30water-NPT-pos-1_02476 FINAL SINGLE POINT ENERGY -115.609676730640 Magnitude (Debye) : 1.72927 O -0.625624 -0.294899 -0.505306 H -0.310603 -1.116743 -0.893484 C -0.147116 0.843809 -1.256088 H -0.634696 0.873881 -2.219782 H -0.451400 1.717451 -0.665033 H 0.935369 0.754575 -1.325705 Methanol-30water-NPT-pos-1_02477 FINAL SINGLE POINT ENERGY -115.608905838192 Magnitude (Debye) : 1.74221 O -0.625768 -0.292745 -0.507098 H -0.308427 -1.106760 -0.888926 C -0.139868 0.846466 -1.262683 H -0.644011 0.853870 -2.217925 H -0.444873 1.704422 -0.641322 H 0.938443 0.759162 -1.328434 Methanol-30water-NPT-pos-1_02478 FINAL SINGLE POINT ENERGY -115.608039363042 Magnitude (Debye) : 1.75330 O -0.625931 -0.289962 -0.508618 H -0.304022 -1.101761 -0.890350 C -0.133024 0.848522 -1.268214 H -0.650934 0.836447 -2.218898 H -0.434628 1.692020 -0.622027 H 0.944319 0.766518 -1.333891 Methanol-30water-NPT-pos-1_02479 FINAL SINGLE POINT ENERGY -115.607364602470 Magnitude (Debye) : 1.76262 O -0.626007 -0.286573 -0.509888 H -0.297418 -1.102241 -0.897703 C -0.126759 0.849912 -1.272543 H -0.654549 0.822987 -2.221896 H -0.420747 1.680863 -0.608959 H 0.953173 0.776026 -1.342256 Methanol-30water-NPT-pos-1_02480 FINAL SINGLE POINT ENERGY -115.606792108668 Magnitude (Debye) : 1.77029 O -0.625807 -0.282810 -0.511035 H -0.290017 -1.105333 -0.909262 C -0.121131 0.850549 -1.275644 H -0.653950 0.814591 -2.225774 H -0.403774 1.672059 -0.603041 H 0.964128 0.786963 -1.353461 Methanol-30water-NPT-pos-1_02481 FINAL SINGLE POINT ENERGY -115.606393113270 Magnitude (Debye) : 1.77626 O -0.625115 -0.278986 -0.512239 H -0.283872 -1.106728 -0.922497 C -0.116074 0.850337 -1.277583 H -0.648545 0.812015 -2.229534 H -0.384632 1.667114 -0.604224 H 0.975529 0.798501 -1.367192 Methanol-30water-NPT-pos-1_02482 FINAL SINGLE POINT ENERGY -115.606519103176 Magnitude (Debye) : 1.78031 O -0.623755 -0.275355 -0.513670 H -0.280769 -1.102957 -0.935120 C -0.111425 0.849213 -1.278485 H -0.638287 0.815599 -2.232695 H -0.364448 1.667667 -0.611637 H 0.985501 0.809718 -1.382908 Methanol-30water-NPT-pos-1_02483 FINAL SINGLE POINT ENERGY -115.607374388740 Magnitude (Debye) : 1.78226 O -0.621629 -0.272030 -0.515435 H -0.281630 -1.092765 -0.945795 C -0.106977 0.847186 -1.278506 H -0.623747 0.825240 -2.235428 H -0.344315 1.675041 -0.623967 H 0.992540 0.819623 -1.399885 Methanol-30water-NPT-pos-1_02484 FINAL SINGLE POINT ENERGY -115.608663702032 Magnitude (Debye) : 1.78207 O -0.618733 -0.268957 -0.517554 H -0.286297 -1.077551 -0.954488 C -0.102530 0.844377 -1.277788 H -0.606034 0.840420 -2.238436 H -0.325067 1.689682 -0.639946 H 0.995921 0.827219 -1.417274 Methanol-30water-NPT-pos-1_02485 FINAL SINGLE POINT ENERGY -115.609746933382 Magnitude (Debye) : 1.77985 O -0.615146 -0.265931 -0.519956 H -0.293632 -1.061048 -0.962462 C -0.097942 0.841040 -1.276445 H -0.586549 0.860264 -2.242587 H -0.307159 1.710697 -0.658737 H 0.995887 0.831576 -1.434171 Methanol-30water-NPT-pos-1_02486 FINAL SINGLE POINT ENERGY -115.610189264633 Magnitude (Debye) : 1.77583 O -0.610995 -0.262674 -0.522505 H -0.302002 -1.048133 -0.971792 C -0.093149 0.837540 -1.274577 H -0.566685 0.883609 -2.248412 H -0.290701 1.735806 -0.679970 H 0.993590 0.831916 -1.449692 Methanol-30water-NPT-pos-1_02487 FINAL SINGLE POINT ENERGY -115.610010823375 Magnitude (Debye) : 1.77008 O -0.606399 -0.258965 -0.525072 H -0.310129 -1.042672 -0.984246 C -0.088165 0.834304 -1.272310 H -0.547563 0.909065 -2.255716 H -0.275591 1.761811 -0.703436 H 0.990824 0.827675 -1.463045 Methanol-30water-NPT-pos-1_02488 FINAL SINGLE POINT ENERGY -115.609302032802 Magnitude (Debye) : 1.76221 O -0.601421 -0.254777 -0.527617 H -0.317871 -1.045335 -1.000015 C -0.083044 0.831750 -1.269841 H -0.529930 0.935052 -2.263517 H -0.261657 1.785377 -0.728675 H 0.989569 0.818555 -1.473573 Methanol-30water-NPT-pos-1_02489 FINAL SINGLE POINT ENERGY -115.608045180577 Magnitude (Debye) : 1.75127 O -0.596069 -0.250304 -0.530210 H -0.326229 -1.053203 -1.017380 C -0.077823 0.830222 -1.267440 H -0.514197 0.959868 -2.270375 H -0.248736 1.803795 -0.754688 H 0.991426 0.804558 -1.480768 Methanol-30water-NPT-pos-1_02490 FINAL SINGLE POINT ENERGY -115.606537581627 Magnitude (Debye) : 1.73639 O -0.590343 -0.245858 -0.532979 H -0.336572 -1.061535 -1.033639 C -0.072468 0.829944 -1.265419 H -0.500559 0.981804 -2.274931 H -0.236695 1.815526 -0.779860 H 0.997114 0.786025 -1.484258 Methanol-30water-NPT-pos-1_02491 FINAL SINGLE POINT ENERGY -115.605408061635 Magnitude (Debye) : 1.71785 O -0.584282 -0.241724 -0.536030 H -0.349869 -1.066027 -1.046399 C -0.066846 0.830993 -1.264100 H -0.489097 0.999316 -2.276383 H -0.225425 1.820476 -0.802070 H 1.006245 0.763672 -1.483813 Methanol-30water-NPT-pos-1_02492 FINAL SINGLE POINT ENERGY -115.605073040409 Magnitude (Debye) : 1.69774 O -0.577986 -0.238078 -0.539394 H -0.366344 -1.064271 -1.054452 C -0.060730 0.833292 -1.263769 H -0.479836 1.011200 -2.274748 H -0.214834 1.819963 -0.818926 H 1.017488 0.738601 -1.479386 Methanol-30water-NPT-pos-1_02493 FINAL SINGLE POINT ENERGY -115.605487385631 Magnitude (Debye) : 1.67954 O -0.571605 -0.234947 -0.543009 H -0.385480 -1.056335 -1.058134 C -0.053849 0.836628 -1.264631 H -0.472784 1.016744 -2.270865 H -0.204838 1.816354 -0.828126 H 1.029053 0.712258 -1.471196 Methanol-30water-NPT-pos-1_02494 FINAL SINGLE POINT ENERGY -115.606302456985 Magnitude (Debye) : 1.66700 O -0.565320 -0.232200 -0.546718 H -0.406203 -1.044737 -1.059324 C -0.045951 0.840699 -1.266775 H -0.467918 1.015832 -2.266171 H -0.195332 1.812295 -0.827918 H 1.039262 0.686322 -1.459771 Methanol-30water-NPT-pos-1_02495 FINAL SINGLE POINT ENERGY -115.607227292674 Magnitude (Debye) : 1.66258 O -0.559303 -0.229593 -0.550302 H -0.427225 -1.033704 -1.060997 C -0.036865 0.845200 -1.270131 H -0.465139 1.008964 -2.262307 H -0.186133 1.809662 -0.817611 H 1.047044 0.662531 -1.445959 Methanol-30water-NPT-pos-1_02496 FINAL SINGLE POINT ENERGY -115.608132839010 Magnitude (Debye) : 1.66651 O -0.553680 -0.226867 -0.553546 H -0.447499 -1.027429 -1.066140 C -0.026552 0.849895 -1.274474 H -0.464180 0.997194 -2.260638 H -0.176943 1.808716 -0.797971 H 1.052239 0.642490 -1.430878 Methanol-30water-NPT-pos-1_02497 FINAL SINGLE POINT ENERGY -115.608819067688 Magnitude (Debye) : 1.67676 O -0.548508 -0.223899 -0.556340 H -0.466556 -1.027690 -1.076267 C -0.015133 0.854651 -1.279460 H -0.464491 0.981971 -2.261834 H -0.167370 1.808024 -0.771252 H 1.055688 0.627481 -1.415819 Methanol-30water-NPT-pos-1_02498 FINAL SINGLE POINT ENERGY -115.608795724609 Magnitude (Debye) : 1.68996 O -0.543774 -0.220792 -0.558730 H -0.484453 -1.032592 -1.090554 C -0.002866 0.859411 -1.284697 H -0.465180 0.964944 -2.265647 H -0.157029 1.805223 -0.740769 H 1.059074 0.618323 -1.402117 Methanol-30water-NPT-pos-1_02499 FINAL SINGLE POINT ENERGY -115.607973642866 Magnitude (Debye) : 1.70279 O -0.539426 -0.217803 -0.560888 H -0.501416 -1.037688 -1.106436 C 0.009901 0.864133 -1.289821 H -0.465063 0.947805 -2.271013 H -0.145664 1.798126 -0.710179 H 1.064505 0.615328 -1.390995 Methanol-30water-NPT-pos-1_02500 FINAL SINGLE POINT ENERGY -115.606947903103 Magnitude (Debye) : 1.71311 O -0.535403 -0.215208 -0.563026 H -0.517544 -1.038369 -1.121021 C 0.022816 0.868744 -1.294546 H -0.462837 0.932165 -2.276460 H -0.133223 1.785595 -0.682758 H 1.073880 0.618354 -1.383416 Methanol-30water-NPT-pos-1_02501 FINAL SINGLE POINT ENERGY -115.606491391222 Magnitude (Debye) : 1.72058 O -0.531639 -0.213183 -0.565320 H -0.532777 -1.031771 -1.132278 C 0.035610 0.873110 -1.298684 H -0.457344 0.919484 -2.280611 H -0.119880 1.767966 -0.660859 H 1.088215 0.626960 -1.379973 Methanol-30water-NPT-pos-1_02502 FINAL SINGLE POINT ENERGY -115.606744856391 Magnitude (Debye) : 1.72630 O -0.528071 -0.211755 -0.567869 H -0.546988 -1.017645 -1.139665 C 0.048159 0.877032 -1.302142 H -0.447823 0.910999 -2.282627 H -0.106019 1.747103 -0.645594 H 1.107201 0.640536 -1.380854 Methanol-30water-NPT-pos-1_02503 FINAL SINGLE POINT ENERGY -115.607234211141 Magnitude (Debye) : 1.73193 O -0.524622 -0.210789 -0.570680 H -0.560083 -0.998468 -1.144329 C 0.060493 0.880252 -1.304895 H -0.434092 0.907651 -2.282456 H -0.092196 1.726141 -0.636756 H 1.129250 0.658360 -1.385859 Methanol-30water-NPT-pos-1_02504 FINAL SINGLE POINT ENERGY -115.607423923363 Magnitude (Debye) : 1.73886 O -0.521197 -0.210020 -0.573669 H -0.572098 -0.978840 -1.148875 C 0.072752 0.882491 -1.306949 H -0.416601 0.910031 -2.280866 H -0.079062 1.708913 -0.633041 H 1.152008 0.679559 -1.394456 Methanol-30water-NPT-pos-1_02505 FINAL SINGLE POINT ENERGY -115.607465339861 Magnitude (Debye) : 1.74741 O -0.517674 -0.209135 -0.576718 H -0.583245 -0.963880 -1.156430 C 0.085114 0.883515 -1.308301 H -0.396332 0.918352 -2.279248 H -0.067235 1.699031 -0.632641 H 1.173078 0.703061 -1.405853 Methanol-30water-NPT-pos-1_02506 FINAL SINGLE POINT ENERGY -115.607840479389 Magnitude (Debye) : 1.75672 O -0.513925 -0.207922 -0.579780 H -0.593746 -0.956768 -1.168908 C 0.097708 0.883218 -1.308901 H -0.374568 0.932475 -2.279169 H -0.057131 1.698748 -0.634135 H 1.190662 0.727590 -1.419081 Methanol-30water-NPT-pos-1_02507 FINAL SINGLE POINT ENERGY -115.608422151910 Magnitude (Debye) : 1.76501 O -0.509841 -0.206375 -0.582966 H -0.603543 -0.956961 -1.185554 C 0.110553 0.881684 -1.308650 H -0.352562 0.951936 -2.281751 H -0.048821 1.708111 -0.637226 H 1.203961 0.751715 -1.433076 Methanol-30water-NPT-pos-1_02508 FINAL SINGLE POINT ENERGY -115.608593486727 Magnitude (Debye) : 1.76991 O -0.505352 -0.204669 -0.586525 H -0.612170 -0.960788 -1.203224 C 0.123526 0.879198 -1.307456 H -0.331209 0.975940 -2.287090 H -0.042006 1.724931 -0.642784 H 1.213288 0.773948 -1.446757 Methanol-30water-NPT-pos-1_02509 FINAL SINGLE POINT ENERGY -115.608151918524 Magnitude (Debye) : 1.76893 O -0.500434 -0.203025 -0.590733 H -0.618937 -0.963767 -1.218117 C 0.136391 0.876184 -1.305310 H -0.310903 1.003335 -2.294064 H -0.036132 1.745610 -0.652185 H 1.219919 0.792849 -1.459108 Methanol-30water-NPT-pos-1_02510 FINAL SINGLE POINT ENERGY -115.607484852056 Magnitude (Debye) : 1.76024 O -0.495087 -0.201598 -0.595789 H -0.623210 -0.962625 -1.227425 C 0.148854 0.873126 -1.302338 H -0.291626 1.032591 -2.300680 H -0.030556 1.766284 -0.666450 H 1.225701 0.807137 -1.469239 Methanol-30water-NPT-pos-1_02511 FINAL SINGLE POINT ENERGY -115.607082045266 Magnitude (Debye) : 1.74364 O -0.489335 -0.200420 -0.601759 H -0.624619 -0.956282 -1.230206 C 0.160652 0.870484 -1.298786 H -0.273185 1.061874 -2.304797 H -0.024688 1.783756 -0.685655 H 1.232499 0.815794 -1.476405 Methanol-30water-NPT-pos-1_02512 FINAL SINGLE POINT ENERGY -115.606987260615 Magnitude (Debye) : 1.72115 O -0.483203 -0.199391 -0.608559 H -0.623160 -0.946084 -1.227620 C 0.171624 0.868627 -1.294970 H -0.255436 1.089220 -2.304848 H -0.018087 1.796075 -0.708711 H 1.241601 0.818140 -1.479997 Methanol-30water-NPT-pos-1_02513 FINAL SINGLE POINT ENERGY -115.606898144918 Magnitude (Debye) : 1.69677 O -0.476713 -0.198288 -0.615967 H -0.619218 -0.935504 -1.222696 C 0.181746 0.867777 -1.291221 H -0.238408 1.112755 -2.300321 H -0.010500 1.802794 -0.733423 H 1.253317 0.813897 -1.479521 Methanol-30water-NPT-pos-1_02514 FINAL SINGLE POINT ENERGY -115.606629606270 Magnitude (Debye) : 1.67501 O -0.469879 -0.196826 -0.623677 H -0.613430 -0.929092 -1.219420 C 0.191136 0.867974 -1.287829 H -0.222328 1.130914 -2.291935 H -0.001891 1.804969 -0.756753 H 1.266932 0.803227 -1.474614 Methanol-30water-NPT-pos-1_02515 FINAL SINGLE POINT ENERGY -115.606392824546 Magnitude (Debye) : 1.65892 O -0.462733 -0.194787 -0.631414 H -0.606301 -0.930360 -1.220992 C 0.200011 0.869089 -1.285018 H -0.207587 1.142637 -2.281540 H 0.007598 1.804820 -0.775280 H 1.281025 0.786751 -1.465106 Methanol-30water-NPT-pos-1_02516 FINAL SINGLE POINT ENERGY -115.606338489790 Magnitude (Debye) : 1.64881 O -0.455352 -0.192157 -0.639046 H -0.597765 -0.939551 -1.228054 C 0.208633 0.870874 -1.282910 H -0.194636 1.147483 -2.271719 H 0.017742 1.804958 -0.785871 H 1.293973 0.765524 -1.451093 Methanol-30water-NPT-pos-1_02517 FINAL SINGLE POINT ENERGY -115.606371461007 Magnitude (Debye) : 1.64253 O -0.447865 -0.189158 -0.646600 H -0.587138 -0.953268 -1.238463 C 0.217235 0.873072 -1.281522 H -0.183811 1.145639 -2.265140 H 0.028399 1.807243 -0.786480 H 1.304441 0.740951 -1.432985 Methanol-30water-NPT-pos-1_02518 FINAL SINGLE POINT ENERGY -115.606513595874 Magnitude (Debye) : 1.63685 O -0.440432 -0.186132 -0.654174 H -0.573554 -0.966370 -1.248837 C 0.225978 0.875521 -1.280778 H -0.175110 1.137827 -2.263774 H 0.039644 1.811806 -0.776778 H 1.311732 0.714655 -1.411508 Methanol-30water-NPT-pos-1_02519 FINAL SINGLE POINT ENERGY -115.606935922730 Magnitude (Debye) : 1.62919 O -0.433211 -0.183395 -0.661831 H -0.556441 -0.974349 -1.256325 C 0.234914 0.878208 -1.280558 H -0.168006 1.125126 -2.268236 H 0.051744 1.816898 -0.758269 H 1.315942 0.688322 -1.387664 Methanol-30water-NPT-pos-1_02520 FINAL SINGLE POINT ENERGY -115.607605732313 Magnitude (Debye) : 1.61878 O -0.426347 -0.181154 -0.669548 H -0.535729 -0.974789 -1.259603 C 0.244003 0.881223 -1.280746 H -0.161420 1.108811 -2.277571 H 0.065002 1.819692 -0.733829 H 1.317921 0.663543 -1.362652 Methanol-30water-NPT-pos-1_02521 FINAL SINGLE POINT ENERGY -115.608226309656 Magnitude (Debye) : 1.60707 O -0.419959 -0.179455 -0.677200 H -0.511826 -0.967943 -1.259187 C 0.253149 0.884668 -1.281265 H -0.153909 1.090284 -2.289626 H 0.079558 1.817486 -0.706912 H 1.319058 0.641705 -1.337759 Methanol-30water-NPT-pos-1_02522 FINAL SINGLE POINT ENERGY -115.608412474640 Magnitude (Debye) : 1.59752 O -0.414134 -0.178183 -0.684570 H -0.485463 -0.956745 -1.257349 C 0.262247 0.888570 -1.282066 H -0.143991 1.071040 -2.301780 H 0.095280 1.808660 -0.680775 H 1.320918 0.623954 -1.314239 Methanol-30water-NPT-pos-1_02523 FINAL SINGLE POINT ENERGY -115.608075485223 Magnitude (Debye) : 1.59460 O -0.408932 -0.177091 -0.691390 H -0.457443 -0.946076 -1.257544 C 0.271236 0.892827 -1.283108 H -0.130476 1.052649 -2.311718 H 0.111742 1.793190 -0.657887 H 1.324819 0.611194 -1.293207 Methanol-30water-NPT-pos-1_02524 FINAL SINGLE POINT ENERGY -115.607587137503 Magnitude (Debye) : 1.60185 O -0.404392 -0.175919 -0.697425 H -0.428336 -0.940786 -1.263005 C 0.280127 0.897199 -1.284343 H -0.112701 1.036682 -2.317984 H 0.128257 1.772757 -0.639583 H 1.331517 0.604095 -1.275567 Methanol-30water-NPT-pos-1_02525 FINAL SINGLE POINT ENERGY -115.607194601320 Magnitude (Debye) : 1.62004 O -0.400538 -0.174564 -0.702601 H -0.398355 -0.942943 -1.274800 C 0.289015 0.901326 -1.285715 H -0.090641 1.024616 -2.320263 H 0.143950 1.750519 -0.625935 H 1.341107 0.603065 -1.261967 Methanol-30water-NPT-pos-1_02526 FINAL SINGLE POINT ENERGY -115.606612053721 Magnitude (Debye) : 1.64687 O -0.397368 -0.173167 -0.707060 H -0.367607 -0.950510 -1.290872 C 0.298052 0.904799 -1.287150 H -0.064908 1.017718 -2.319407 H 0.157875 1.730509 -0.615947 H 1.353144 0.608188 -1.252760 Methanol-30water-NPT-pos-1_02527 FINAL SINGLE POINT ENERGY -115.605842763918 Magnitude (Debye) : 1.67805 O -0.394830 -0.172012 -0.711094 H -0.336482 -0.958846 -1.307113 C 0.307414 0.907258 -1.288535 H -0.036628 1.016940 -2.317224 H 0.169177 1.716619 -0.608180 H 1.366910 0.619152 -1.247974 Methanol-30water-NPT-pos-1_02528 FINAL SINGLE POINT ENERGY -115.605553568408 Magnitude (Debye) : 1.70888 O -0.392826 -0.171370 -0.715018 H -0.305735 -0.963389 -1.319353 C 0.317245 0.908507 -1.289695 H -0.007237 1.022837 -2.315969 H 0.177285 1.711393 -0.601693 H 1.381665 0.635229 -1.247294 Methanol-30water-NPT-pos-1_02529 FINAL SINGLE POINT ENERGY -115.606305018999 Magnitude (Debye) : 1.73546 O -0.391228 -0.171372 -0.719082 H -0.276296 -0.961473 -1.324778 C 0.327613 0.908580 -1.290395 H 0.021828 1.035496 -2.317550 H 0.182038 1.715178 -0.596802 H 1.396807 0.655318 -1.250078 Methanol-30water-NPT-pos-1_02530 FINAL SINGLE POINT ENERGY -115.607877544882 Magnitude (Debye) : 1.75508 O -0.389899 -0.171973 -0.723428 H -0.248959 -0.953024 -1.322557 C 0.338482 0.907735 -1.290416 H 0.049425 1.054462 -2.322671 H 0.183692 1.726187 -0.595071 H 1.411937 0.678061 -1.255424 Methanol-30water-NPT-pos-1_02531 FINAL SINGLE POINT ENERGY -115.609396807108 Magnitude (Debye) : 1.76657 O -0.388718 -0.172941 -0.728074 H -0.224083 -0.940663 -1.313977 C 0.349720 0.906369 -1.289648 H 0.074872 1.078676 -2.330371 H 0.182802 1.741369 -0.598552 H 1.426831 0.701988 -1.262267 Methanol-30water-NPT-pos-1_02532 FINAL SINGLE POINT ENERGY -115.610060896095 Magnitude (Debye) : 1.77069 O -0.387595 -0.173886 -0.732916 H -0.201361 -0.929271 -1.302134 C 0.361127 0.904918 -1.288135 H 0.097895 1.106488 -2.338333 H 0.180051 1.757484 -0.608845 H 1.441348 0.725655 -1.269483 Methanol-30water-NPT-pos-1_02533 FINAL SINGLE POINT ENERGY -115.609907477135 Magnitude (Debye) : 1.76989 O -0.386471 -0.174355 -0.737796 H -0.179914 -0.924542 -1.290814 C 0.372482 0.903770 -1.286045 H 0.118446 1.135809 -2.343788 H 0.176100 1.771942 -0.626449 H 1.455345 0.747755 -1.275984 Methanol-30water-NPT-pos-1_02534 FINAL SINGLE POINT ENERGY -115.609460351549 Magnitude (Debye) : 1.76702 O -0.385285 -0.173999 -0.742607 H -0.158904 -0.930335 -1.282519 C 0.383582 0.903202 -1.283619 H 0.136524 1.164353 -2.344509 H 0.171479 1.783289 -0.650506 H 1.468618 0.767181 -1.280776 Methanol-30water-NPT-pos-1_02535 FINAL SINGLE POINT ENERGY -115.608748440861 Magnitude (Debye) : 1.76389 O -0.383933 -0.172733 -0.747399 H -0.138372 -0.946284 -1.276872 C 0.394267 0.903353 -1.281113 H 0.152100 1.189913 -2.339469 H 0.166509 1.791400 -0.678850 H 1.480910 0.783069 -1.283001 Methanol-30water-NPT-pos-1_02536 FINAL SINGLE POINT ENERGY -115.607388934164 Magnitude (Debye) : 1.76071 O -0.382263 -0.170730 -0.752348 H -0.119466 -0.967969 -1.271060 C 0.404436 0.904228 -1.278765 H 0.165117 1.210583 -2.329123 H 0.161285 1.797368 -0.708322 H 1.491967 0.794820 -1.281952 Methanol-30water-NPT-pos-1_02537 FINAL SINGLE POINT ENERGY -115.605624246653 Magnitude (Debye) : 1.75646 O -0.380127 -0.168279 -0.757642 H -0.103846 -0.989358 -1.261778 C 0.414036 0.905738 -1.276754 H 0.175527 1.224928 -2.315371 H 0.155739 1.803037 -0.735339 H 1.501596 0.802113 -1.277105 Methanol-30water-NPT-pos-1_02538 FINAL SINGLE POINT ENERGY -115.604357596852 Magnitude (Debye) : 1.74947 O -0.377426 -0.165637 -0.763382 H -0.092937 -1.005229 -1.246826 C 0.423048 0.907760 -1.275164 H 0.183338 1.232105 -2.301232 H 0.149805 1.810155 -0.756659 H 1.509712 0.804912 -1.268141 Methanol-30water-NPT-pos-1_02539 FINAL SINGLE POINT ENERGY -115.604334765209 Magnitude (Debye) : 1.73793 O -0.374142 -0.162939 -0.769551 H -0.087432 -1.012539 -1.225708 C 0.431452 0.910217 -1.273966 H 0.188681 1.231893 -2.290221 H 0.143662 1.819433 -0.770147 H 1.516336 0.803460 -1.254975 Methanol-30water-NPT-pos-1_02540 FINAL SINGLE POINT ENERGY -115.605501511922 Magnitude (Debye) : 1.72049 O -0.370346 -0.160156 -0.776018 H -0.087003 -1.011120 -1.199665 C 0.439199 0.913111 -1.273045 H 0.191915 1.224603 -2.285433 H 0.137873 1.830043 -0.775197 H 1.521564 0.798265 -1.237785 Methanol-30water-NPT-pos-1_02541 FINAL SINGLE POINT ENERGY -115.606960230524 Magnitude (Debye) : 1.69698 O -0.366186 -0.157069 -0.782546 H -0.090160 -1.004007 -1.171442 C 0.446198 0.916509 -1.272270 H 0.193767 1.210873 -2.288531 H 0.133312 1.839907 -0.772667 H 1.525510 0.790050 -1.217011 Methanol-30water-NPT-pos-1_02542 FINAL SINGLE POINT ENERGY -115.607906962985 Magnitude (Debye) : 1.66896 O -0.361874 -0.153295 -0.788833 H -0.094430 -0.997008 -1.144721 C 0.452326 0.920484 -1.271568 H 0.195407 1.191493 -2.299109 H 0.130892 1.846564 -0.764417 H 1.528232 0.779699 -1.193339 Methanol-30water-NPT-pos-1_02543 FINAL SINGLE POINT ENERGY -115.608386958887 Magnitude (Debye) : 1.63941 O -0.357631 -0.148426 -0.794584 H -0.097151 -0.996516 -1.122926 C 0.457471 0.925044 -1.270966 H 0.198353 1.167385 -2.314811 H 0.131269 1.848097 -0.752722 H 1.529697 0.768194 -1.167655 Methanol-30water-NPT-pos-1_02544 FINAL SINGLE POINT ENERGY -115.608686714270 Magnitude (Debye) : 1.61186 O -0.353616 -0.142282 -0.799606 H -0.096765 -1.005520 -1.107691 C 0.461569 0.930084 -1.270576 H 0.204207 1.139715 -2.332148 H 0.134629 1.843779 -0.739740 H 1.529793 0.756552 -1.140972 Methanol-30water-NPT-pos-1_02545 FINAL SINGLE POINT ENERGY -115.608356179377 Magnitude (Debye) : 1.58937 O -0.349888 -0.135082 -0.803848 H -0.093571 -1.021008 -1.098332 C 0.464650 0.935379 -1.270554 H 0.214344 1.109991 -2.347567 H 0.140609 1.834354 -0.727122 H 1.528411 0.745757 -1.114346 Methanol-30water-NPT-pos-1_02546 FINAL SINGLE POINT ENERGY -115.607084107921 Magnitude (Debye) : 1.57373 O -0.346450 -0.127328 -0.807339 H -0.089133 -1.035836 -1.092910 C 0.466849 0.940606 -1.271053 H 0.229653 1.080025 -2.358346 H 0.148327 1.821984 -0.715808 H 1.525552 0.736678 -1.088794 Methanol-30water-NPT-pos-1_02547 FINAL SINGLE POINT ENERGY -115.605592275877 Magnitude (Debye) : 1.56541 O -0.343319 -0.119553 -0.810111 H -0.085183 -1.042796 -1.089605 C 0.468392 0.945406 -1.272185 H 0.250408 1.051790 -2.363166 H 0.156548 1.809829 -0.706074 H 1.521439 0.729995 -1.065209 Methanol-30water-NPT-pos-1_02548 FINAL SINGLE POINT ENERGY -115.604846494559 Magnitude (Debye) : 1.56387 O -0.340563 -0.112137 -0.812164 H -0.082921 -1.037410 -1.087376 C 0.469558 0.949458 -1.273965 H 0.276247 1.027217 -2.362362 H 0.163966 1.801248 -0.697861 H 1.516564 0.726155 -1.044273 Methanol-30water-NPT-pos-1_02549 FINAL SINGLE POINT ENERGY -115.605124622396 Magnitude (Debye) : 1.56799 O -0.338302 -0.105225 -0.813463 H -0.082717 -1.019109 -1.086138 C 0.470624 0.952561 -1.276264 H 0.306251 1.007982 -2.357897 H 0.169558 1.798765 -0.691346 H 1.511670 0.725359 -1.026393 Methanol-30water-NPT-pos-1_02550 FINAL SINGLE POINT ENERGY -115.605759969569 Magnitude (Debye) : 1.57641 O -0.336697 -0.098694 -0.813943 H -0.083940 -0.991632 -1.086854 C 0.471816 0.954694 -1.278789 H 0.339133 0.995313 -2.352933 H 0.172861 1.803275 -0.687433 H 1.507638 0.727595 -1.011662 Methanol-30water-NPT-pos-1_02551 FINAL SINGLE POINT ENERGY -115.606037025256 Magnitude (Debye) : 1.58803 O -0.335931 -0.092160 -0.813509 H -0.085001 -0.962569 -1.091515 C 0.473276 0.956002 -1.281135 H 0.373476 0.989853 -2.350896 H 0.174001 1.813925 -0.687797 H 1.505319 0.732692 -0.999870 Methanol-30water-NPT-pos-1_02552 FINAL SINGLE POINT ENERGY -115.606417259698 Magnitude (Debye) : 1.60221 O -0.336162 -0.085138 -0.812058 H -0.083981 -0.940818 -1.102571 C 0.475069 0.956743 -1.282925 H 0.407953 0.991611 -2.354119 H 0.173485 1.828699 -0.694405 H 1.505336 0.740381 -0.990583 Methanol-30water-NPT-pos-1_02553 FINAL SINGLE POINT ENERGY -115.607574782823 Magnitude (Debye) : 1.61839 O -0.337436 -0.077349 -0.809570 H -0.080023 -0.931478 -1.121471 C 0.477211 0.957203 -1.283965 H 0.441396 0.999990 -2.362684 H 0.171912 1.845280 -0.708846 H 1.507915 0.750350 -0.983250 Methanol-30water-NPT-pos-1_02554 FINAL SINGLE POINT ENERGY -115.608630823094 Magnitude (Debye) : 1.63554 O -0.339625 -0.068958 -0.806184 H -0.074442 -0.932160 -1.147213 C 0.479720 0.957644 -1.284301 H 0.472723 1.013840 -2.374278 H 0.169757 1.861761 -0.731815 H 1.512799 0.762274 -0.977315 Methanol-30water-NPT-pos-1_02555 FINAL SINGLE POINT ENERGY -115.608544901686 Magnitude (Debye) : 1.65234 O -0.342478 -0.060444 -0.802184 H -0.070136 -0.935257 -1.176620 C 0.482637 0.958284 -1.284169 H 0.500854 1.031543 -2.385233 H 0.167261 1.877068 -0.762911 H 1.519278 0.775818 -0.972283 Methanol-30water-NPT-pos-1_02556 FINAL SINGLE POINT ENERGY -115.607672913147 Magnitude (Debye) : 1.66848 O -0.345720 -0.052289 -0.797899 H -0.070053 -0.933064 -1.205927 C 0.486030 0.959293 -1.283878 H 0.524758 1.051136 -2.392016 H 0.164412 1.891070 -0.800691 H 1.526334 0.790622 -0.967729 Methanol-30water-NPT-pos-1_02557 FINAL SINGLE POINT ENERGY -115.607139562561 Magnitude (Debye) : 1.68530 O -0.349123 -0.044793 -0.793615 H -0.076224 -0.920764 -1.232041 C 0.489976 0.960804 -1.283708 H 0.543611 1.070486 -2.392409 H 0.160984 1.904419 -0.842938 H 1.532859 0.806289 -0.963268 Methanol-30water-NPT-pos-1_02558 FINAL SINGLE POINT ENERGY -115.607487766343 Magnitude (Debye) : 1.70485 O -0.352536 -0.038029 -0.789543 H -0.089499 -0.897124 -1.253148 C 0.494517 0.962923 -1.283839 H 0.556967 1.087464 -2.386121 H 0.156653 1.918123 -0.887048 H 1.537918 0.822397 -0.958504 Methanol-30water-NPT-pos-1_02559 FINAL SINGLE POINT ENERGY -115.608228840087 Magnitude (Debye) : 1.72830 O -0.355883 -0.031845 -0.785784 H -0.109550 -0.864440 -1.269077 C 0.499626 0.965756 -1.284302 H 0.564860 1.100128 -2.374909 H 0.151173 1.932980 -0.930436 H 1.540956 0.838525 -0.952996 Methanol-30water-NPT-pos-1_02560 FINAL SINGLE POINT ENERGY -115.608356700357 Magnitude (Debye) : 1.75505 O -0.359158 -0.025876 -0.782308 H -0.134995 -0.828277 -1.281616 C 0.505173 0.969422 -1.284977 H 0.567815 1.106875 -2.362254 H 0.144567 1.949070 -0.970865 H 1.541920 0.854299 -0.946266 Methanol-30water-NPT-pos-1_02561 FINAL SINGLE POINT ENERGY -115.607560764833 Magnitude (Debye) : 1.78265 O -0.362391 -0.019608 -0.778947 H -0.163816 -0.796413 -1.294385 C 0.510926 0.974042 -1.285633 H 0.566734 1.106535 -2.352520 H 0.137209 1.965598 -1.006611 H 1.541238 0.869432 -0.937846 Methanol-30water-NPT-pos-1_02562 FINAL SINGLE POINT ENERGY -115.606889678004 Magnitude (Debye) : 1.80736 O -0.365590 -0.012562 -0.775488 H -0.194266 -0.775892 -1.311296 C 0.516577 0.979712 -1.286031 H 0.562712 1.098379 -2.349532 H 0.129758 1.981147 -1.036511 H 1.539657 0.883749 -0.927384 Methanol-30water-NPT-pos-1_02563 FINAL SINGLE POINT ENERGY -115.607042203302 Magnitude (Debye) : 1.82510 O -0.368684 -0.004559 -0.771857 H -0.225794 -0.768809 -1.333616 C 0.521803 0.986475 -1.286056 H 0.556852 1.082068 -2.354951 H 0.122974 1.994183 -1.059965 H 1.537969 0.897183 -0.914766 Methanol-30water-NPT-pos-1_02564 FINAL SINGLE POINT ENERGY -115.607144431988 Magnitude (Debye) : 1.83267 O -0.371542 0.004180 -0.768217 H -0.258907 -0.770839 -1.358379 C 0.526323 0.994290 -1.285803 H 0.550175 1.057691 -2.367327 H 0.117512 2.003570 -1.076901 H 1.536711 0.909746 -0.900232 Methanol-30water-NPT-pos-1_02565 FINAL SINGLE POINT ENERGY -115.606489263279 Magnitude (Debye) : 1.82915 O -0.374047 0.013230 -0.764866 H -0.294061 -0.774410 -1.380201 C 0.529943 1.003009 -1.285547 H 0.543627 1.025942 -2.382598 H 0.113749 2.008939 -1.087701 H 1.535946 0.921480 -0.884405 Methanol-30water-NPT-pos-1_02566 FINAL SINGLE POINT ENERGY -115.605631152352 Magnitude (Debye) : 1.81648 O -0.376154 0.022201 -0.762056 H -0.330970 -0.772673 -1.394171 C 0.532572 1.012367 -1.285624 H 0.538114 0.988268 -2.395698 H 0.111674 2.010863 -1.093081 H 1.535235 0.932423 -0.868210 Methanol-30water-NPT-pos-1_02567 FINAL SINGLE POINT ENERGY -115.605483688085 Magnitude (Debye) : 1.79870 O -0.377891 0.030862 -0.759900 H -0.368662 -0.761499 -1.397495 C 0.534217 1.022000 -1.286320 H 0.534497 0.946812 -2.402252 H 0.110874 2.010804 -1.093979 H 1.533813 0.942575 -0.852709 Methanol-30water-NPT-pos-1_02568 FINAL SINGLE POINT ENERGY -115.606255816025 Magnitude (Debye) : 1.78022 O -0.379341 0.039172 -0.758343 H -0.405829 -0.740066 -1.390067 C 0.534955 1.031492 -1.287795 H 0.533558 0.904146 -2.399692 H 0.110635 2.010799 -1.091471 H 1.530895 0.951900 -0.838892 Methanol-30water-NPT-pos-1_02569 FINAL SINGLE POINT ENERGY -115.607091674273 Magnitude (Debye) : 1.76432 O -0.380604 0.047295 -0.757140 H -0.441264 -0.711057 -1.374694 C 0.534883 1.040442 -1.290046 H 0.535948 0.862897 -2.387761 H 0.110176 2.012877 -1.086751 H 1.525965 0.960331 -0.827480 Methanol-30water-NPT-pos-1_02570 FINAL SINGLE POINT ENERGY -115.606785858212 Magnitude (Debye) : 1.75248 O -0.381756 0.055596 -0.755869 H -0.474314 -0.680551 -1.356964 C 0.534073 1.048547 -1.292898 H 0.542130 0.825370 -2.368561 H 0.108958 2.018357 -1.081165 H 1.518981 0.967804 -0.818784 Methanol-30water-NPT-pos-1_02571 FINAL SINGLE POINT ENERGY -115.605356154091 Magnitude (Debye) : 1.74433 O -0.382826 0.064541 -0.754005 H -0.505169 -0.656430 -1.343924 C 0.532540 1.055657 -1.296018 H 0.552344 0.793221 -2.346213 H 0.106899 2.027355 -1.076229 H 1.510425 0.974305 -0.812645 Methanol-30water-NPT-pos-1_02572 FINAL SINGLE POINT ENERGY -115.604040613771 Magnitude (Debye) : 1.73849 O -0.383817 0.074439 -0.751148 H -0.534421 -0.644159 -1.340648 C 0.530253 1.061782 -1.298977 H 0.566599 0.767315 -2.325996 H 0.104378 2.038797 -1.073572 H 1.501211 0.979903 -0.808487 Methanol-30water-NPT-pos-1_02573 FINAL SINGLE POINT ENERGY -115.603128893528 Magnitude (Debye) : 1.73387 O -0.384783 0.085183 -0.747250 H -0.561839 -0.642565 -1.346739 C 0.527163 1.067038 -1.301373 H 0.584677 0.747900 -2.312818 H 0.102024 2.050926 -1.074759 H 1.492454 0.984765 -0.805469 Methanol-30water-NPT-pos-1_02574 FINAL SINGLE POINT ENERGY -115.602169930915 Magnitude (Debye) : 1.72972 O -0.385863 0.096304 -0.742587 H -0.585835 -0.644842 -1.357014 C 0.523260 1.071553 -1.302979 H 0.606089 0.735111 -2.309358 H 0.100422 2.061995 -1.081064 H 1.485130 0.989149 -0.802723 Methanol-30water-NPT-pos-1_02575 FINAL SINGLE POINT ENERGY -115.601554124500 Magnitude (Debye) : 1.72521 O -0.387225 0.107282 -0.737535 H -0.604331 -0.643395 -1.365335 C 0.518624 1.075383 -1.303829 H 0.629947 0.729419 -2.314969 H 0.099891 2.070837 -1.093285 H 1.479756 0.993375 -0.799589 Methanol-30water-NPT-pos-1_02576 FINAL SINGLE POINT ENERGY -115.602109632264 Magnitude (Debye) : 1.72000 O -0.389009 0.117754 -0.732391 H -0.615783 -0.633244 -1.367404 C 0.513452 1.078506 -1.304172 H 0.654893 0.731572 -2.326175 H 0.100388 2.077144 -1.111638 H 1.476190 0.997797 -0.795765 Methanol-30water-NPT-pos-1_02577 FINAL SINGLE POINT ENERGY -115.604040346635 Magnitude (Debye) : 1.71526 O -0.391286 0.127583 -0.727319 H -0.619686 -0.613020 -1.361677 C 0.508042 1.080865 -1.304342 H 0.679227 0.742074 -2.338343 H 0.101525 2.081455 -1.135764 H 1.473675 1.002775 -0.791304 Methanol-30water-NPT-pos-1_02578 FINAL SINGLE POINT ENERGY -115.606563443942 Magnitude (Debye) : 1.71397 O -0.394053 0.136858 -0.722326 H -0.616749 -0.585031 -1.349508 C 0.502739 1.082430 -1.304627 H 0.701190 0.760660 -2.347347 H 0.102685 2.084893 -1.164816 H 1.471097 1.008650 -0.786485 Methanol-30water-NPT-pos-1_02579 FINAL SINGLE POINT ENERGY -115.608387002159 Magnitude (Debye) : 1.72025 O -0.397225 0.145883 -0.717251 H -0.608879 -0.555033 -1.335056 C 0.497866 1.083255 -1.305200 H 0.719289 0.786055 -2.350628 H 0.103200 2.088715 -1.197592 H 1.467353 1.015729 -0.781613 Methanol-30water-NPT-pos-1_02580 FINAL SINGLE POINT ENERGY -115.609009756785 Magnitude (Debye) : 1.73746 O -0.400665 0.155103 -0.711813 H -0.598774 -0.531027 -1.324366 C 0.493657 1.083509 -1.306075 H 0.732545 0.816014 -2.347676 H 0.102555 2.093767 -1.232658 H 1.461676 1.024289 -0.776859 Methanol-30water-NPT-pos-1_02581 FINAL SINGLE POINT ENERGY -115.609105576127 Magnitude (Debye) : 1.76584 O -0.404250 0.164885 -0.705793 H -0.588737 -0.519779 -1.322413 C 0.490218 1.083486 -1.307121 H 0.740666 0.847535 -2.340105 H 0.100509 2.100119 -1.268419 H 1.453850 1.034576 -0.772157 Methanol-30water-NPT-pos-1_02582 FINAL SINGLE POINT ENERGY -115.608652747673 Magnitude (Debye) : 1.80110 O -0.407959 0.175238 -0.699270 H -0.579335 -0.522364 -1.329167 C 0.487517 1.083575 -1.308093 H 0.744080 0.877231 -2.331308 H 0.097105 2.107035 -1.303162 H 1.444258 1.046794 -0.767208 Methanol-30water-NPT-pos-1_02583 FINAL SINGLE POINT ENERGY -115.606888957506 Magnitude (Debye) : 1.83501 O -0.411868 0.185782 -0.692662 H -0.569534 -0.533642 -1.339128 C 0.485416 1.084194 -1.308717 H 0.743758 0.901808 -2.325462 H 0.092554 2.113318 -1.335134 H 1.433783 1.061074 -0.761560 Methanol-30water-NPT-pos-1_02584 FINAL SINGLE POINT ENERGY -115.604452708593 Magnitude (Debye) : 1.85859 O -0.416066 0.196002 -0.686484 H -0.558037 -0.546281 -1.345048 C 0.483735 1.085711 -1.308808 H 0.740784 0.918587 -2.325858 H 0.087088 2.117789 -1.362690 H 1.423569 1.077438 -0.754777 Methanol-30water-NPT-pos-1_02585 FINAL SINGLE POINT ENERGY -115.603004153713 Magnitude (Debye) : 1.86615 O -0.420596 0.205491 -0.681134 H -0.544180 -0.554461 -1.341384 C 0.482323 1.088385 -1.308378 H 0.735871 0.925886 -2.333236 H 0.080863 2.119687 -1.384507 H 1.414689 1.095762 -0.746642 Methanol-30water-NPT-pos-1_02586 FINAL SINGLE POINT ENERGY -115.603426548354 Magnitude (Debye) : 1.85725 O -0.425448 0.214046 -0.676804 H -0.528049 -0.555312 -1.325565 C 0.481098 1.092335 -1.307650 H 0.729180 0.923136 -2.345281 H 0.073900 2.118877 -1.399767 H 1.407823 1.115738 -0.737345 Methanol-30water-NPT-pos-1_02587 FINAL SINGLE POINT ENERGY -115.605234588003 Magnitude (Debye) : 1.83657 O -0.430561 0.221688 -0.673474 H -0.510263 -0.549239 -1.298103 C 0.480045 1.097540 -1.306953 H 0.720539 0.910780 -2.357667 H 0.066090 2.115907 -1.408254 H 1.403062 1.136875 -0.727535 Methanol-30water-NPT-pos-1_02588 FINAL SINGLE POINT ENERGY -115.607102372265 Magnitude (Debye) : 1.81226 O -0.435843 0.228672 -0.670919 H -0.491708 -0.540043 -1.262405 C 0.479179 1.103858 -1.306583 H 0.709813 0.890059 -2.365788 H 0.057208 2.111928 -1.410362 H 1.399939 1.158522 -0.718226 Methanol-30water-NPT-pos-1_02589 FINAL SINGLE POINT ENERGY -115.608118934072 Magnitude (Debye) : 1.79295 O -0.441189 0.235460 -0.668753 H -0.473200 -0.534545 -1.224107 C 0.478505 1.111054 -1.306703 H 0.697164 0.862764 -2.366168 H 0.046978 2.108472 -1.407010 H 1.397660 1.179941 -0.710574 Methanol-30water-NPT-pos-1_02590 FINAL SINGLE POINT ENERGY -115.608727035900 Magnitude (Debye) : 1.78408 O -0.446509 0.242575 -0.666568 H -0.455088 -0.540266 -1.188978 C 0.477979 1.118843 -1.307315 H 0.683142 0.830969 -2.357225 H 0.035187 2.107040 -1.399494 H 1.395424 1.200384 -0.705605 Methanol-30water-NPT-pos-1_02591 FINAL SINGLE POINT ENERGY -115.609420481604 Magnitude (Debye) : 1.78568 O -0.451749 0.250282 -0.664150 H -0.437098 -0.560506 -1.159488 C 0.477481 1.126949 -1.308269 H 0.668679 0.796756 -2.339549 H 0.021860 2.108617 -1.389313 H 1.392711 1.219188 -0.703982 Methanol-30water-NPT-pos-1_02592 FINAL SINGLE POINT ENERGY -115.609094717801 Magnitude (Debye) : 1.79300 O -0.456875 0.258374 -0.661575 H -0.418753 -0.590942 -1.133334 C 0.476813 1.135163 -1.309307 H 0.654987 0.761959 -2.315755 H 0.007406 2.113277 -1.378018 H 1.389456 1.235847 -0.705860 Methanol-30water-NPT-pos-1_02593 FINAL SINGLE POINT ENERGY -115.607038272278 Magnitude (Debye) : 1.79939 O -0.461844 0.266335 -0.659046 H -0.399946 -0.622288 -1.106051 C 0.475714 1.143365 -1.310129 H 0.643384 0.728016 -2.289883 H -0.007354 2.120139 -1.367099 H 1.386076 1.250047 -0.710846 Methanol-30water-NPT-pos-1_02594 FINAL SINGLE POINT ENERGY -115.604358822335 Magnitude (Debye) : 1.79956 O -0.466608 0.273666 -0.656699 H -0.380999 -0.645530 -1.074187 C 0.473911 1.151503 -1.310472 H 0.635038 0.696056 -2.266259 H -0.021335 2.127713 -1.357925 H 1.383345 1.261685 -0.718091 Methanol-30water-NPT-pos-1_02595 FINAL SINGLE POINT ENERGY -115.602694953982 Magnitude (Debye) : 1.79162 O -0.471127 0.280075 -0.654537 H -0.362391 -0.655006 -1.036456 C 0.471173 1.159525 -1.310206 H 0.630715 0.667270 -2.248125 H -0.033458 2.134462 -1.351682 H 1.382136 1.270831 -0.726503 Methanol-30water-NPT-pos-1_02596 FINAL SINGLE POINT ENERGY -115.602665153722 Magnitude (Debye) : 1.77704 O -0.475380 0.285541 -0.652447 H -0.344443 -0.649351 -0.993580 C 0.467370 1.167304 -1.309367 H 0.630624 0.643309 -2.236701 H -0.042916 2.139310 -1.349316 H 1.383061 1.277670 -0.735031 Methanol-30water-NPT-pos-1_02597 FINAL SINGLE POINT ENERGY -115.603493773538 Magnitude (Debye) : 1.75971 O -0.479379 0.290323 -0.650243 H -0.327025 -0.631747 -0.947838 C 0.462505 1.174618 -1.308123 H 0.634414 0.626293 -2.231245 H -0.049359 2.141958 -1.351474 H 1.386134 1.282448 -0.742923 Methanol-30water-NPT-pos-1_02598 FINAL SINGLE POINT ENERGY -115.604010644950 Magnitude (Debye) : 1.74485 O -0.483183 0.294951 -0.647705 H -0.309241 -0.609782 -0.902466 C 0.456717 1.181180 -1.306682 H 0.641303 0.618352 -2.229909 H -0.052948 2.142949 -1.358473 H 1.390614 1.285435 -0.749841 Methanol-30water-NPT-pos-1_02599 FINAL SINGLE POINT ENERGY -115.604245508240 Magnitude (Debye) : 1.73711 O -0.486893 0.300102 -0.644643 H -0.289406 -0.593569 -0.860618 C 0.450246 1.186704 -1.305208 H 0.650255 0.620988 -2.230728 H -0.054275 2.143466 -1.370273 H 1.395125 1.286933 -0.755788 Methanol-30water-NPT-pos-1_02600 FINAL SINGLE POINT ENERGY -115.605292699963 Magnitude (Debye) : 1.73894 O -0.490603 0.306271 -0.640993 H -0.265918 -0.590541 -0.823934 C 0.443375 1.190973 -1.303788 H 0.660152 0.634608 -2.232328 H -0.054153 2.144909 -1.386482 H 1.398028 1.287305 -0.760896 Methanol-30water-NPT-pos-1_02601 FINAL SINGLE POINT ENERGY -115.606802871567 Magnitude (Debye) : 1.74997 O -0.494305 0.313415 -0.636854 H -0.238818 -0.599792 -0.791816 C 0.436361 1.193905 -1.302429 H 0.669962 0.658346 -2.234277 H -0.053324 2.148323 -1.406332 H 1.397872 1.286994 -0.765197 Methanol-30water-NPT-pos-1_02602 FINAL SINGLE POINT ENERGY -115.607420782269 Magnitude (Debye) : 1.76685 O -0.497866 0.321007 -0.632420 H -0.210239 -0.612943 -0.762517 C 0.429382 1.195588 -1.301091 H 0.678861 0.690149 -2.237116 H -0.052209 2.153924 -1.428672 H 1.393773 1.286517 -0.768473 Methanol-30water-NPT-pos-1_02603 FINAL SINGLE POINT ENERGY -115.607125808847 Magnitude (Debye) : 1.78384 O -0.501106 0.328428 -0.627873 H -0.183233 -0.620275 -0.734638 C 0.422515 1.196283 -1.299721 H 0.686286 0.727117 -2.242092 H -0.050841 2.160971 -1.451978 H 1.385622 1.286432 -0.770224 Methanol-30water-NPT-pos-1_02604 FINAL SINGLE POINT ENERGY -115.606964623553 Magnitude (Debye) : 1.79460 O -0.503888 0.335235 -0.623347 H -0.160396 -0.615205 -0.707586 C 0.415756 1.196364 -1.298303 H 0.691880 0.766028 -2.250543 H -0.049026 2.168085 -1.474440 H 1.374079 1.287279 -0.769758 Methanol-30water-NPT-pos-1_02605 FINAL SINGLE POINT ENERGY -115.607572713709 Magnitude (Debye) : 1.79432 O -0.506165 0.341255 -0.618928 H -0.143143 -0.595669 -0.681334 C 0.409072 1.196230 -1.296907 H 0.695338 0.803922 -2.263061 H -0.046624 2.173812 -1.494139 H 1.360381 1.289506 -0.766372 Methanol-30water-NPT-pos-1_02606 FINAL SINGLE POINT ENERGY -115.608491632824 Magnitude (Debye) : 1.78162 O -0.508003 0.346584 -0.614670 H -0.131336 -0.564225 -0.656092 C 0.402460 1.196234 -1.295706 H 0.696258 0.838481 -2.278859 H -0.043779 2.177174 -1.509280 H 1.345990 1.293399 -0.759601 Methanol-30water-NPT-pos-1_02607 FINAL SINGLE POINT ENERGY -115.608599645492 Magnitude (Debye) : 1.75977 O -0.509588 0.351586 -0.610610 H -0.122993 -0.527851 -0.632053 C 0.395983 1.196647 -1.294936 H 0.694138 0.868071 -2.295778 H -0.041028 2.178021 -1.518417 H 1.332172 1.299041 -0.749454 Methanol-30water-NPT-pos-1_02608 FINAL SINGLE POINT ENERGY -115.607689132853 Magnitude (Debye) : 1.73608 O -0.511211 0.356809 -0.606782 H -0.114452 -0.496644 -0.609186 C 0.389772 1.197644 -1.294810 H 0.688531 0.891585 -2.310947 H -0.039271 2.177115 -1.520620 H 1.319656 1.306289 -0.736564 Methanol-30water-NPT-pos-1_02609 FINAL SINGLE POINT ENERGY -115.607101474699 Magnitude (Debye) : 1.71848 O -0.513153 0.362732 -0.603230 H -0.101990 -0.479596 -0.587118 C 0.384002 1.199317 -1.295430 H 0.679250 0.908268 -2.321720 H -0.039631 2.175960 -1.515543 H 1.308526 1.314792 -0.722170 Methanol-30water-NPT-pos-1_02610 FINAL SINGLE POINT ENERGY -115.607416122655 Magnitude (Debye) : 1.71171 O -0.515504 0.369393 -0.599995 H -0.084748 -0.478544 -0.565407 C 0.378842 1.201692 -1.296747 H 0.666490 0.917666 -2.326435 H -0.043211 2.176372 -1.503399 H 1.298400 1.324057 -0.707928 Methanol-30water-NPT-pos-1_02611 FINAL SINGLE POINT ENERGY -115.607529003663 Magnitude (Debye) : 1.71560 O -0.518092 0.376315 -0.597079 H -0.065816 -0.486916 -0.544079 C 0.374400 1.204773 -1.298567 H 0.650856 0.919628 -2.324829 H -0.050787 2.179849 -1.484837 H 1.288773 1.333532 -0.695599 Methanol-30water-NPT-pos-1_02612 FINAL SINGLE POINT ENERGY -115.607081403831 Magnitude (Debye) : 1.72601 O -0.520631 0.382839 -0.594436 H -0.049971 -0.495023 -0.523769 C 0.370680 1.208590 -1.300590 H 0.633276 0.914332 -2.318091 H -0.062516 2.186915 -1.460820 H 1.279371 1.342687 -0.686728 Methanol-30water-NPT-pos-1_02613 FINAL SINGLE POINT ENERGY -115.606902048653 Magnitude (Debye) : 1.73740 O -0.522887 0.388452 -0.591987 H -0.041040 -0.495286 -0.505365 C 0.367561 1.213230 -1.302463 H 0.614854 0.902300 -2.308553 H -0.077781 2.196793 -1.432562 H 1.270373 1.351082 -0.682385 Methanol-30water-NPT-pos-1_02614 FINAL SINGLE POINT ENERGY -115.607675091136 Magnitude (Debye) : 1.74507 O -0.524751 0.392909 -0.589641 H -0.040754 -0.484240 -0.489603 C 0.364817 1.218819 -1.303855 H 0.596630 0.884446 -2.298972 H -0.095284 2.207605 -1.401543 H 1.262491 1.358396 -0.683024 Methanol-30water-NPT-pos-1_02615 FINAL SINGLE POINT ENERGY -115.609011172223 Magnitude (Debye) : 1.74647 O -0.526258 0.396255 -0.587320 H -0.048478 -0.462838 -0.476767 C 0.362169 1.225470 -1.304535 H 0.579337 0.862184 -2.291525 H -0.113364 2.217063 -1.369523 H 1.256876 1.364438 -0.688467 Methanol-30water-NPT-pos-1_02616 FINAL SINGLE POINT ENERGY -115.609670091678 Magnitude (Debye) : 1.74184 O -0.527585 0.398817 -0.584975 H -0.061171 -0.436386 -0.466496 C 0.359348 1.233198 -1.304432 H 0.563248 0.837566 -2.286936 H -0.130403 2.223279 -1.338458 H 1.254881 1.369130 -0.698033 Methanol-30water-NPT-pos-1_02617 FINAL SINGLE POINT ENERGY -115.608977701335 Magnitude (Debye) : 1.73420 O -0.529026 0.401157 -0.582594 H -0.073772 -0.413750 -0.457759 C 0.356149 1.241867 -1.303630 H 0.548210 0.813263 -2.284318 H -0.145174 2.225380 -1.310308 H 1.257656 1.372459 -0.710800 Methanol-30water-NPT-pos-1_02618 FINAL SINGLE POINT ENERGY -115.607962483907 Magnitude (Debye) : 1.72778 O -0.530872 0.403863 -0.580184 H -0.080992 -0.404077 -0.449316 C 0.352472 1.251183 -1.302288 H 0.533846 0.792262 -2.281840 H -0.157057 2.223782 -1.286793 H 1.265682 1.374433 -0.725917 Methanol-30water-NPT-pos-1_02619 FINAL SINGLE POINT ENERGY -115.607570411661 Magnitude (Debye) : 1.72554 O -0.533212 0.407179 -0.577711 H -0.080598 -0.410829 -0.440781 C 0.348344 1.260731 -1.300553 H 0.519786 0.777362 -2.277749 H -0.166109 2.220154 -1.269188 H 1.278418 1.375064 -0.742847 Methanol-30water-NPT-pos-1_02620 FINAL SINGLE POINT ENERGY -115.606916562118 Magnitude (Debye) : 1.72809 O -0.535833 0.410818 -0.575057 H -0.075027 -0.428820 -0.433281 C 0.343909 1.270049 -1.298503 H 0.505822 0.770681 -2.271185 H -0.172950 2.217040 -1.258185 H 1.294259 1.374400 -0.761387 Methanol-30water-NPT-pos-1_02621 FINAL SINGLE POINT ENERGY -115.605540872605 Magnitude (Debye) : 1.73434 O -0.538371 0.414227 -0.572070 H -0.069095 -0.448373 -0.428760 C 0.339379 1.278714 -1.296134 H 0.491949 0.773306 -2.262582 H -0.178448 2.217164 -1.253879 H 1.310876 1.372585 -0.781477 Methanol-30water-NPT-pos-1_02622 FINAL SINGLE POINT ENERGY -115.604505283446 Magnitude (Debye) : 1.74277 O -0.540509 0.416938 -0.568625 H -0.066939 -0.461028 -0.428872 C 0.334952 1.286441 -1.293374 H 0.478329 0.785152 -2.253685 H -0.183249 2.222516 -1.255831 H 1.325788 1.369890 -0.802912 Methanol-30water-NPT-pos-1_02623 FINAL SINGLE POINT ENERGY -115.604896151960 Magnitude (Debye) : 1.75203 O -0.542057 0.418738 -0.564663 H -0.070667 -0.462200 -0.434429 C 0.330738 1.293144 -1.290110 H 0.465201 0.805046 -2.247237 H -0.187349 2.233550 -1.263178 H 1.336949 1.366716 -0.825139 Methanol-30water-NPT-pos-1_02624 FINAL SINGLE POINT ENERGY -115.606585095558 Magnitude (Debye) : 1.76075 O -0.542976 0.419698 -0.560201 H -0.080158 -0.451709 -0.445340 C 0.326723 1.298948 -1.286253 H 0.452750 0.831105 -2.246269 H -0.189994 2.248974 -1.274699 H 1.343183 1.363540 -0.847195 Methanol-30water-NPT-pos-1_02625 FINAL SINGLE POINT ENERGY -115.608350794992 Magnitude (Debye) : 1.76764 O -0.543367 0.420166 -0.555329 H -0.093119 -0.433770 -0.460768 C 0.322786 1.304100 -1.281807 H 0.440974 0.861346 -2.252999 H -0.189996 2.266286 -1.288847 H 1.344399 1.360836 -0.867780 Methanol-30water-NPT-pos-1_02626 FINAL SINGLE POINT ENERGY -115.609081528379 Magnitude (Debye) : 1.77201 O -0.543452 0.420726 -0.550183 H -0.105397 -0.416449 -0.479470 C 0.318755 1.308851 -1.276947 H 0.429608 0.894269 -2.267672 H -0.186264 2.282710 -1.303803 H 1.341548 1.358977 -0.885438 Methanol-30water-NPT-pos-1_02627 FINAL SINGLE POINT ENERGY -115.609122813554 Magnitude (Debye) : 1.77413 O -0.543484 0.422022 -0.544908 H -0.112339 -0.409033 -0.500411 C 0.314463 1.313369 -1.272022 H 0.418194 0.929020 -2.288107 H -0.178266 2.296081 -1.317586 H 1.336344 1.358166 -0.898784 Methanol-30water-NPT-pos-1_02628 FINAL SINGLE POINT ENERGY -115.609295436181 Magnitude (Debye) : 1.77504 O -0.543577 0.424407 -0.539614 H -0.111623 -0.416448 -0.523326 C 0.309802 1.317718 -1.267477 H 0.406280 0.965076 -2.310361 H -0.166279 2.305426 -1.328232 H 1.330741 1.358406 -0.906767 Methanol-30water-NPT-pos-1_02629 FINAL SINGLE POINT ENERGY -115.608897531370 Magnitude (Debye) : 1.77596 O -0.543596 0.427687 -0.534383 H -0.105219 -0.435204 -0.548499 C 0.304769 1.321885 -1.263729 H 0.393613 1.001776 -2.330080 H -0.151413 2.311203 -1.333964 H 1.326290 1.359510 -0.908901 Methanol-30water-NPT-pos-1_02630 FINAL SINGLE POINT ENERGY -115.607276299186 Magnitude (Debye) : 1.77777 O -0.543246 0.431302 -0.529308 H -0.097812 -0.456251 -0.575956 C 0.299486 1.325815 -1.261055 H 0.380247 1.038080 -2.343742 H -0.135423 2.315190 -1.333332 H 1.323595 1.361138 -0.905392 Methanol-30water-NPT-pos-1_02631 FINAL SINGLE POINT ENERGY -115.605375569027 Magnitude (Debye) : 1.78101 O -0.542259 0.434688 -0.524509 H -0.093853 -0.470767 -0.605094 C 0.294180 1.329443 -1.259537 H 0.366515 1.072570 -2.349418 H -0.120344 2.319962 -1.325269 H 1.322169 1.362859 -0.897124 Methanol-30water-NPT-pos-1_02632 FINAL SINGLE POINT ENERGY -115.604669663064 Magnitude (Debye) : 1.78594 O -0.540487 0.437483 -0.520109 H -0.096044 -0.473332 -0.634902 C 0.289123 1.332760 -1.259051 H 0.352937 1.103646 -2.347084 H -0.107978 2.327939 -1.309090 H 1.320750 1.364220 -0.885479 Methanol-30water-NPT-pos-1_02633 FINAL SINGLE POINT ENERGY -115.605595580334 Magnitude (Debye) : 1.79230 O -0.537915 0.439567 -0.516210 H -0.105116 -0.462610 -0.664351 C 0.284544 1.335884 -1.259297 H 0.340091 1.129779 -2.338594 H -0.099414 2.340265 -1.284495 H 1.317906 1.364827 -0.872082 Methanol-30water-NPT-pos-1_02634 FINAL SINGLE POINT ENERGY -115.607262695475 Magnitude (Debye) : 1.79915 O -0.534659 0.441060 -0.512873 H -0.119993 -0.441282 -0.692800 C 0.280583 1.339097 -1.259837 H 0.328477 1.149778 -2.327333 H -0.094791 2.356097 -1.251687 H 1.312602 1.364393 -0.858536 Methanol-30water-NPT-pos-1_02635 FINAL SINGLE POINT ENERGY -115.608261253028 Magnitude (Debye) : 1.80546 O -0.530955 0.442304 -0.510094 H -0.137992 -0.415806 -0.720437 C 0.277271 1.342803 -1.260154 H 0.318419 1.163029 -2.317382 H -0.093434 2.372799 -1.211548 H 1.304579 1.362764 -0.846202 Methanol-30water-NPT-pos-1_02636 FINAL SINGLE POINT ENERGY -115.608236919991 Magnitude (Debye) : 1.81087 O -0.527111 0.443783 -0.507794 H -0.155460 -0.395189 -0.748524 C 0.274561 1.347413 -1.259753 H 0.310002 1.169668 -2.312170 H -0.094261 2.386925 -1.165754 H 1.294501 1.359910 -0.836065 Methanol-30water-NPT-pos-1_02637 FINAL SINGLE POINT ENERGY -115.608165293506 Magnitude (Debye) : 1.81546 O -0.523398 0.445899 -0.505861 H -0.169412 -0.387309 -0.778752 C 0.272354 1.353232 -1.258298 H 0.303077 1.170655 -2.313018 H -0.096208 2.395429 -1.116664 H 1.283900 1.355913 -0.828689 Methanol-30water-NPT-pos-1_02638 FINAL SINGLE POINT ENERGY -115.608256268308 Magnitude (Debye) : 1.81875 O -0.519913 0.448661 -0.504257 H -0.179532 -0.393855 -0.811555 C 0.270535 1.360385 -1.255688 H 0.297318 1.167702 -2.318501 H -0.098520 2.396561 -1.067001 H 1.274896 1.350952 -0.824273 Methanol-30water-NPT-pos-1_02639 FINAL SINGLE POINT ENERGY -115.607419875180 Magnitude (Debye) : 1.81921 O -0.516573 0.451630 -0.503080 H -0.188219 -0.409222 -0.845021 C 0.269010 1.368782 -1.252028 H 0.292316 1.163019 -2.325166 H -0.100882 2.390317 -1.019435 H 1.269695 1.345272 -0.822798 Methanol-30water-NPT-pos-1_02640 FINAL SINGLE POINT ENERGY -115.605516076739 Magnitude (Debye) : 1.81551 O -0.513230 0.454194 -0.502500 H -0.198543 -0.424820 -0.875838 C 0.267738 1.378146 -1.247511 H 0.287670 1.158944 -2.329073 H -0.103425 2.378483 -0.976175 H 1.269930 1.339185 -0.824235 Methanol-30water-NPT-pos-1_02641 FINAL SINGLE POINT ENERGY -115.603744376524 Magnitude (Debye) : 1.80773 O -0.509779 0.455855 -0.502655 H -0.212561 -0.433539 -0.900964 C 0.266768 1.388060 -1.242318 H 0.283031 1.157595 -2.327200 H -0.106626 2.364339 -0.938682 H 1.276089 1.333087 -0.828694 Methanol-30water-NPT-pos-1_02642 FINAL SINGLE POINT ENERGY -115.603258810325 Magnitude (Debye) : 1.79727 O -0.506189 0.456349 -0.503594 H -0.230912 -0.431622 -0.918619 C 0.266247 1.398058 -1.236555 H 0.278108 1.160597 -2.318275 H -0.111117 2.351967 -0.907581 H 1.287303 1.327507 -0.836426 Methanol-30water-NPT-pos-1_02643 FINAL SINGLE POINT ENERGY -115.604224203409 Magnitude (Debye) : 1.78578 O -0.502497 0.455669 -0.505258 H -0.253011 -0.419053 -0.928695 C 0.266380 1.407728 -1.230233 H 0.272646 1.168926 -2.303064 H -0.117357 2.345169 -0.882851 H 1.301615 1.323112 -0.847636 Methanol-30water-NPT-pos-1_02644 FINAL SINGLE POINT ENERGY -115.605675059484 Magnitude (Debye) : 1.77476 O -0.498795 0.454074 -0.507468 H -0.277298 -0.399638 -0.933003 C 0.267353 1.416814 -1.223250 H 0.266399 1.182847 -2.284270 H -0.125262 2.346263 -0.864227 H 1.316579 1.320645 -0.862230 Methanol-30water-NPT-pos-1_02645 FINAL SINGLE POINT ENERGY -115.606494999755 Magnitude (Debye) : 1.76581 O -0.495206 0.452067 -0.509928 H -0.301527 -0.380713 -0.935310 C 0.269262 1.425260 -1.215408 H 0.259114 1.201998 -2.265992 H -0.133974 2.355330 -0.851564 H 1.329924 1.320807 -0.879654 Methanol-30water-NPT-pos-1_02646 FINAL SINGLE POINT ENERGY -115.606901061366 Magnitude (Debye) : 1.76023 O -0.491846 0.450269 -0.512280 H -0.323413 -0.371132 -0.940453 C 0.272082 1.433184 -1.206500 H 0.250532 1.225662 -2.252567 H -0.141989 2.370410 -0.844894 H 1.340087 1.324130 -0.898877 Methanol-30water-NPT-pos-1_02647 FINAL SINGLE POINT ENERGY -115.607915409527 Magnitude (Debye) : 1.75761 O -0.488753 0.449112 -0.514269 H -0.341661 -0.376401 -0.951861 C 0.275671 1.440776 -1.196464 H 0.240453 1.253155 -2.246877 H -0.147592 2.388427 -0.844147 H 1.346541 1.330881 -0.918509 Methanol-30water-NPT-pos-1_02648 FINAL SINGLE POINT ENERGY -115.608902171785 Magnitude (Debye) : 1.75524 O -0.485864 0.448558 -0.515895 H -0.356456 -0.394243 -0.969099 C 0.279791 1.448195 -1.185514 H 0.228865 1.284064 -2.248920 H -0.149359 2.406282 -0.848819 H 1.349865 1.341002 -0.937000 Methanol-30water-NPT-pos-1_02649 FINAL SINGLE POINT ENERGY -115.608471572462 Magnitude (Debye) : 1.74986 O -0.483060 0.448190 -0.517376 H -0.368673 -0.416230 -0.988487 C 0.284143 1.455519 -1.174132 H 0.216087 1.318124 -2.255745 H -0.146502 2.421656 -0.857778 H 1.351561 1.354115 -0.952852 Methanol-30water-NPT-pos-1_02650 FINAL SINGLE POINT ENERGY -115.606885582896 Magnitude (Debye) : 1.74012 O -0.480235 0.447546 -0.518976 H -0.378906 -0.433250 -1.005805 C 0.288418 1.462752 -1.162948 H 0.202806 1.354873 -2.262849 H -0.139020 2.433460 -0.869268 H 1.353590 1.369583 -0.964828 Methanol-30water-NPT-pos-1_02651 FINAL SINGLE POINT ENERGY -115.605546015170 Magnitude (Debye) : 1.72768 O -0.477319 0.446344 -0.520885 H -0.387246 -0.439081 -1.018153 C 0.292362 1.469850 -1.152569 H 0.189966 1.393403 -2.265961 H -0.127678 2.441954 -0.881040 H 1.357678 1.386620 -0.972109 Methanol-30water-NPT-pos-1_02652 FINAL SINGLE POINT ENERGY -115.605396312152 Magnitude (Debye) : 1.71617 O -0.474274 0.444543 -0.523189 H -0.393478 -0.431390 -1.024530 C 0.295853 1.476748 -1.143471 H 0.178589 1.432343 -2.262277 H -0.113845 2.448549 -0.890556 H 1.364614 1.404393 -0.974356 Methanol-30water-NPT-pos-1_02653 FINAL SINGLE POINT ENERGY -115.606157627785 Magnitude (Debye) : 1.70945 O -0.471085 0.442341 -0.525853 H -0.397272 -0.411842 -1.025957 C 0.298922 1.483384 -1.135926 H 0.169583 1.470014 -2.250997 H -0.099184 2.455265 -0.895258 H 1.373880 1.422093 -0.971671 Methanol-30water-NPT-pos-1_02654 FINAL SINGLE POINT ENERGY -115.606659245936 Magnitude (Debye) : 1.71031 O -0.467752 0.440164 -0.528709 H -0.398239 -0.386084 -1.025568 C 0.301722 1.489737 -1.129975 H 0.163594 1.504678 -2.233399 H -0.085235 2.463877 -0.892903 H 1.383843 1.438953 -0.964481 Methanol-30water-NPT-pos-1_02655 FINAL SINGLE POINT ENERGY -115.606304794656 Magnitude (Debye) : 1.71930 O -0.464282 0.438616 -0.531475 H -0.395926 -0.362892 -1.028292 C 0.304446 1.495881 -1.125422 H 0.160906 1.534842 -2.212609 H -0.073028 2.475027 -0.881917 H 1.392394 1.454269 -0.953413 Methanol-30water-NPT-pos-1_02656 FINAL SINGLE POINT ENERGY -115.606049758132 Magnitude (Debye) : 1.73423 O -0.460685 0.438263 -0.533872 H -0.389929 -0.350783 -1.039040 C 0.307253 1.501993 -1.121883 H 0.161405 1.559539 -2.193006 H -0.062918 2.487750 -0.861694 H 1.397701 1.467421 -0.939183 Methanol-30water-NPT-pos-1_02657 FINAL SINGLE POINT ENERGY -115.606595409099 Magnitude (Debye) : 1.75121 O -0.456952 0.439298 -0.535830 H -0.380191 -0.352475 -1.059317 C 0.310217 1.508307 -1.118867 H 0.164683 1.578491 -2.179088 H -0.054716 2.499707 -0.832738 H 1.398763 1.477908 -0.922530 Methanol-30water-NPT-pos-1_02658 FINAL SINGLE POINT ENERGY -115.606986256090 Magnitude (Debye) : 1.76612 O -0.453041 0.441407 -0.537588 H -0.367195 -0.362853 -1.085616 C 0.313300 1.515041 -1.115920 H 0.170271 1.592045 -2.173869 H -0.047997 2.507988 -0.796607 H 1.395681 1.485356 -0.904161 Methanol-30water-NPT-pos-1_02659 FINAL SINGLE POINT ENERGY -115.606645567078 Magnitude (Debye) : 1.77555 O -0.448895 0.444045 -0.539548 H -0.351741 -0.373234 -1.111870 C 0.316366 1.522338 -1.112759 H 0.177880 1.600944 -2.177519 H -0.042402 2.510061 -0.755638 H 1.389639 1.489536 -0.884728 Methanol-30water-NPT-pos-1_02660 FINAL SINGLE POINT ENERGY -115.606237776254 Magnitude (Debye) : 1.77797 O -0.444467 0.446748 -0.542072 H -0.334649 -0.376319 -1.132695 C 0.319218 1.530246 -1.109332 H 0.187472 1.606112 -2.187240 H -0.037827 2.504526 -0.712541 H 1.382604 1.490377 -0.864827 Methanol-30water-NPT-pos-1_02661 FINAL SINGLE POINT ENERGY -115.606603813028 Magnitude (Debye) : 1.77442 O -0.439741 0.449255 -0.545391 H -0.316604 -0.368241 -1.144899 C 0.321678 1.538706 -1.105750 H 0.199115 1.608558 -2.198495 H -0.034479 2.491495 -0.669934 H 1.376761 1.487981 -0.845028 Methanol-30water-NPT-pos-1_02662 FINAL SINGLE POINT ENERGY -115.607829560489 Magnitude (Debye) : 1.76790 O -0.434739 0.451523 -0.549580 H -0.298075 -0.348828 -1.147819 C 0.323664 1.547554 -1.102170 H 0.212782 1.609349 -2.206712 H -0.032833 2.472631 -0.629927 H 1.373796 1.482644 -0.825945 Methanol-30water-NPT-pos-1_02663 FINAL SINGLE POINT ENERGY -115.609045450421 Magnitude (Debye) : 1.76201 O -0.429522 0.453712 -0.554541 H -0.279171 -0.321541 -1.143418 C 0.325242 1.556527 -1.098702 H 0.228220 1.609576 -2.208580 H -0.033520 2.450872 -0.593872 H 1.374329 1.474897 -0.808301 Methanol-30water-NPT-pos-1_02664 FINAL SINGLE POINT ENERGY -115.609118218582 Magnitude (Debye) : 1.75961 O -0.424201 0.456177 -0.560009 H -0.259430 -0.293247 -1.136246 C 0.326613 1.565313 -1.095343 H 0.244912 1.610305 -2.202734 H -0.037144 2.429840 -0.562370 H 1.377768 1.465539 -0.792923 Methanol-30water-NPT-pos-1_02665 FINAL SINGLE POINT ENERGY -115.608130262828 Magnitude (Debye) : 1.76191 O -0.418933 0.459377 -0.565613 H -0.237750 -0.272691 -1.132395 C 0.328055 1.573610 -1.091955 H 0.262118 1.612541 -2.189978 H -0.044029 2.412997 -0.535583 H 1.382682 1.455630 -0.780607 Methanol-30water-NPT-pos-1_02666 FINAL SINGLE POINT ENERGY -115.607303877440 Magnitude (Debye) : 1.76833 O -0.413875 0.463625 -0.571064 H -0.213028 -0.266404 -1.136437 C 0.329830 1.581195 -1.088251 H 0.278958 1.617196 -2.173137 H -0.053977 2.402757 -0.513725 H 1.387424 1.446403 -0.771921 Methanol-30water-NPT-pos-1_02667 FINAL SINGLE POINT ENERGY -115.606682121490 Magnitude (Debye) : 1.77673 O -0.409098 0.468818 -0.576367 H -0.185414 -0.274189 -1.147944 C 0.332109 1.587952 -1.083829 H 0.294540 1.625043 -2.156421 H -0.066143 2.399965 -0.497435 H 1.390721 1.439110 -0.767017 Methanol-30water-NPT-pos-1_02668 FINAL SINGLE POINT ENERGY -115.605446849413 Magnitude (Debye) : 1.78347 O -0.404556 0.474469 -0.581803 H -0.156688 -0.289592 -1.161888 C 0.334938 1.593880 -1.078292 H 0.308078 1.636664 -2.144131 H -0.079156 2.404013 -0.487754 H 1.392053 1.434869 -0.765547 Methanol-30water-NPT-pos-1_02669 FINAL SINGLE POINT ENERGY -115.604025975578 Magnitude (Debye) : 1.78432 O -0.400159 0.480010 -0.587701 H -0.129258 -0.304605 -1.172336 C 0.338246 1.599070 -1.071430 H 0.318996 1.652372 -2.138920 H -0.091440 2.413440 -0.485726 H 1.391790 1.434528 -0.766702 Methanol-30water-NPT-pos-1_02670 FINAL SINGLE POINT ENERGY -115.603547905632 Magnitude (Debye) : 1.77582 O -0.395832 0.485022 -0.594279 H -0.105136 -0.313203 -1.175115 C 0.341888 1.603683 -1.063361 H 0.326959 1.672091 -2.140520 H -0.101569 2.426580 -0.491907 H 1.391079 1.438598 -0.769336 Methanol-30water-NPT-pos-1_02671 FINAL SINGLE POINT ENERGY -115.604585260063 Magnitude (Debye) : 1.75669 O -0.391552 0.489301 -0.601598 H -0.085496 -0.312382 -1.168488 C 0.345689 1.607919 -1.054522 H 0.331878 1.695248 -2.145943 H -0.108536 2.442010 -0.506035 H 1.391497 1.447233 -0.772168 Methanol-30water-NPT-pos-1_02672 FINAL SINGLE POINT ENERGY -115.606723737768 Magnitude (Debye) : 1.72856 O -0.387350 0.492851 -0.609571 H -0.070515 -0.302201 -1.153012 C 0.349504 1.611991 -1.045520 H 0.333915 1.720756 -2.150962 H -0.111890 2.458740 -0.526926 H 1.394521 1.460278 -0.773995 Methanol-30water-NPT-pos-1_02673 FINAL SINGLE POINT ENERGY -115.608858158140 Magnitude (Debye) : 1.69616 O -0.383320 0.495888 -0.617969 H -0.059193 -0.285762 -1.131351 C 0.353258 1.616094 -1.036973 H 0.333492 1.747142 -2.151782 H -0.111747 2.476246 -0.552595 H 1.400950 1.477354 -0.773883 Methanol-30water-NPT-pos-1_02674 FINAL SINGLE POINT ENERGY -115.609878663974 Magnitude (Debye) : 1.66641 O -0.379628 0.498824 -0.626446 H -0.049210 -0.269069 -1.107943 C 0.356973 1.620403 -1.029379 H 0.331267 1.772765 -2.146117 H -0.108695 2.494363 -0.580515 H 1.410502 1.497942 -0.771286 Methanol-30water-NPT-pos-1_02675 FINAL SINGLE POINT ENERGY -115.609708874723 Magnitude (Debye) : 1.64612 O -0.376482 0.502177 -0.634607 H -0.037292 -0.259701 -1.087907 C 0.360753 1.625063 -1.023059 H 0.328079 1.796055 -2.133653 H -0.103610 2.513053 -0.607958 H 1.421821 1.521409 -0.766036 Methanol-30water-NPT-pos-1_02676 FINAL SINGLE POINT ENERGY -115.609210491509 Magnitude (Debye) : 1.63905 O -0.374042 0.506338 -0.642161 H -0.020716 -0.263106 -1.074678 C 0.364740 1.630197 -1.018126 H 0.324871 1.815727 -2.116084 H -0.097433 2.532089 -0.632327 H 1.432894 1.546988 -0.758251 Methanol-30water-NPT-pos-1_02677 FINAL SINGLE POINT ENERGY -115.608246662546 Magnitude (Debye) : 1.64411 O -0.372296 0.511306 -0.649055 H 0.000733 -0.278493 -1.067911 C 0.369055 1.635904 -1.014494 H 0.322599 1.830953 -2.096836 H -0.090987 2.550834 -0.651439 H 1.441686 1.573775 -0.748199 Methanol-30water-NPT-pos-1_02678 FINAL SINGLE POINT ENERGY -115.606171681701 Magnitude (Debye) : 1.65600 O -0.371057 0.516719 -0.655438 H 0.024574 -0.299177 -1.064237 C 0.373746 1.642273 -1.011938 H 0.322146 1.841463 -2.080385 H -0.084888 2.568231 -0.663730 H 1.446722 1.600751 -0.736183 Methanol-30water-NPT-pos-1_02679 FINAL SINGLE POINT ENERGY -115.603662002705 Magnitude (Debye) : 1.66801 O -0.370075 0.522122 -0.661508 H 0.047364 -0.316897 -1.059845 C 0.378778 1.649384 -1.010190 H 0.324263 1.847469 -2.071032 H -0.079565 2.582999 -0.668387 H 1.447438 1.626850 -0.722476 Methanol-30water-NPT-pos-1_02680 FINAL SINGLE POINT ENERGY -115.602339928823 Magnitude (Debye) : 1.67519 O -0.369133 0.527183 -0.667405 H 0.066255 -0.325256 -1.052096 C 0.384022 1.657304 -1.009054 H 0.329567 1.849440 -2.071326 H -0.075331 2.593908 -0.665415 H 1.444268 1.651016 -0.707289 Methanol-30water-NPT-pos-1_02681 FINAL SINGLE POINT ENERGY -115.603105267754 Magnitude (Debye) : 1.67598 O -0.368087 0.531770 -0.673191 H 0.079620 -0.320901 -1.039816 C 0.389280 1.666065 -1.008499 H 0.338550 1.847872 -2.080920 H -0.072478 2.600036 -0.655591 H 1.438494 1.672270 -0.690767 Methanol-30water-NPT-pos-1_02682 FINAL SINGLE POINT ENERGY -115.605498933013 Magnitude (Debye) : 1.67222 O -0.366886 0.535953 -0.678852 H 0.087294 -0.303733 -1.023161 C 0.394320 1.675646 -1.008652 H 0.351542 1.843250 -2.096660 H -0.071333 2.600990 -0.640307 H 1.431891 1.689774 -0.673021 Methanol-30water-NPT-pos-1_02683 FINAL SINGLE POINT ENERGY -115.608078450155 Magnitude (Debye) : 1.66817 O -0.365578 0.540008 -0.684304 H 0.090826 -0.277061 -1.003512 C 0.398936 1.685943 -1.009708 H 0.368631 1.836188 -2.113879 H -0.072277 2.597063 -0.621319 H 1.426216 1.702895 -0.654209 Methanol-30water-NPT-pos-1_02684 FINAL SINGLE POINT ENERGY -115.609422081741 Magnitude (Debye) : 1.66899 O -0.364332 0.544417 -0.689404 H 0.093689 -0.247647 -0.983380 C 0.402995 1.696773 -1.011815 H 0.389593 1.827555 -2.127982 H -0.075699 2.589249 -0.600491 H 1.422640 1.711243 -0.634653 Methanol-30water-NPT-pos-1_02685 FINAL SINGLE POINT ENERGY -115.609564179434 Magnitude (Debye) : 1.67847 O -0.363404 0.549781 -0.693983 H 0.100797 -0.224493 -0.965843 C 0.406473 1.707878 -1.014988 H 0.413906 1.818483 -2.135637 H -0.081885 2.579078 -0.579618 H 1.421361 1.714710 -0.614932 Methanol-30water-NPT-pos-1_02686 FINAL SINGLE POINT ENERGY -115.609744308388 Magnitude (Debye) : 1.69715 O -0.362998 0.556555 -0.697945 H 0.116197 -0.214656 -0.953017 C 0.409437 1.718957 -1.019059 H 0.440818 1.810275 -2.135409 H -0.090876 2.568292 -0.560345 H 1.421585 1.713508 -0.595883 Methanol-30water-NPT-pos-1_02687 FINAL SINGLE POINT ENERGY -115.609820477506 Magnitude (Debye) : 1.72237 O -0.363071 0.564720 -0.701363 H 0.139816 -0.218039 -0.944490 C 0.412006 1.729709 -1.023677 H 0.469472 1.804275 -2.128007 H -0.102326 2.558506 -0.544195 H 1.421894 1.708198 -0.578458 Methanol-30water-NPT-pos-1_02688 FINAL SINGLE POINT ENERGY -115.608428008715 Magnitude (Debye) : 1.74934 O -0.363318 0.573808 -0.704447 H 0.167123 -0.227576 -0.937798 C 0.414293 1.739876 -1.028344 H 0.499035 1.801721 -2.116173 H -0.115463 2.550978 -0.532583 H 1.420803 1.699679 -0.563499 Methanol-30water-NPT-pos-1_02689 FINAL SINGLE POINT ENERGY -115.605822876698 Magnitude (Debye) : 1.77275 O -0.363360 0.583227 -0.707427 H 0.192144 -0.234518 -0.930335 C 0.416363 1.749261 -1.032483 H 0.528816 1.803587 -2.104072 H -0.129161 2.546571 -0.526773 H 1.417239 1.689116 -0.551515 Methanol-30water-NPT-pos-1_02690 FINAL SINGLE POINT ENERGY -115.603815459452 Magnitude (Debye) : 1.78838 O -0.362916 0.592523 -0.710475 H 0.210139 -0.232512 -0.920488 C 0.418217 1.757737 -1.035566 H 0.558276 1.810441 -2.096014 H -0.142139 2.545847 -0.527737 H 1.410839 1.677810 -0.542539 Methanol-30water-NPT-pos-1_02691 FINAL SINGLE POINT ENERGY -115.603794929154 Magnitude (Debye) : 1.79370 O -0.361863 0.601458 -0.713691 H 0.218627 -0.218824 -0.907775 C 0.419820 1.765236 -1.037271 H 0.586881 1.822355 -2.094696 H -0.153209 2.549195 -0.535995 H 1.402040 1.667067 -0.536111 Methanol-30water-NPT-pos-1_02692 FINAL SINGLE POINT ENERGY -115.605493164829 Magnitude (Debye) : 1.78764 O -0.360245 0.610018 -0.717115 H 0.217628 -0.194363 -0.892653 C 0.421132 1.771744 -1.037598 H 0.613855 1.838875 -2.099938 H -0.161479 2.556926 -0.551511 H 1.391994 1.658084 -0.531356 Methanol-30water-NPT-pos-1_02693 FINAL SINGLE POINT ENERGY -115.607353853340 Magnitude (Debye) : 1.77102 O -0.358279 0.618413 -0.720732 H 0.209809 -0.163634 -0.876325 C 0.422145 1.777304 -1.036845 H 0.638104 1.859045 -2.108872 H -0.166453 2.569272 -0.573687 H 1.382322 1.651875 -0.527155 Methanol-30water-NPT-pos-1_02694 FINAL SINGLE POINT ENERGY -115.607962634808 Magnitude (Debye) : 1.74729 O -0.356347 0.627068 -0.724490 H 0.200398 -0.134435 -0.860466 C 0.422891 1.782013 -1.035461 H 0.658420 1.881490 -2.117420 H -0.168002 2.586286 -0.601451 H 1.374704 1.649244 -0.522389 Methanol-30water-NPT-pos-1_02695 FINAL SINGLE POINT ENERGY -115.607853761173 Magnitude (Debye) : 1.72207 O -0.354900 0.636488 -0.728328 H 0.195773 -0.115828 -0.846666 C 0.423442 1.786015 -1.033883 H 0.673832 1.904571 -2.121919 H -0.166245 2.607668 -0.633412 H 1.370379 1.650806 -0.516200 Methanol-30water-NPT-pos-1_02696 FINAL SINGLE POINT ENERGY -115.608281840737 Magnitude (Debye) : 1.70092 O -0.354233 0.646954 -0.732229 H 0.199830 -0.113146 -0.835595 C 0.423908 1.789494 -1.032422 H 0.683890 1.926567 -2.120177 H -0.161396 2.632586 -0.668006 H 1.369731 1.657032 -0.508206 Methanol-30water-NPT-pos-1_02697 FINAL SINGLE POINT ENERGY -115.608488386096 Magnitude (Debye) : 1.68685 O -0.354285 0.658250 -0.736238 H 0.210840 -0.123741 -0.826721 C 0.424431 1.792680 -1.031221 H 0.688813 1.945859 -2.111901 H -0.153684 2.659621 -0.703591 H 1.372149 1.668254 -0.498570 Methanol-30water-NPT-pos-1_02698 FINAL SINGLE POINT ENERGY -115.607200774594 Magnitude (Debye) : 1.67916 O -0.354739 0.669806 -0.740419 H 0.223023 -0.139163 -0.819069 C 0.425170 1.795838 -1.030263 H 0.689510 1.961075 -2.098706 H -0.143366 2.686912 -0.738478 H 1.376232 1.684603 -0.487894 Methanol-30water-NPT-pos-1_02699 FINAL SINGLE POINT ENERGY -115.604961601978 Magnitude (Debye) : 1.67423 O -0.355276 0.681031 -0.744797 H 0.230530 -0.150685 -0.812034 C 0.426270 1.799251 -1.029409 H 0.687494 1.971185 -2.083810 H -0.130847 2.712467 -0.770947 H 1.380231 1.705906 -0.476995 Methanol-30water-NPT-pos-1_02700 FINAL SINGLE POINT ENERGY -115.603410715515 Magnitude (Debye) : 1.66764 O -0.355710 0.691518 -0.749350 H 0.229672 -0.152501 -0.805541 C 0.427850 1.803190 -1.028461 H 0.684662 1.975548 -2.071343 H -0.116796 2.734543 -0.799337 H 1.382545 1.731611 -0.466657 Methanol-30water-NPT-pos-1_02701 FINAL SINGLE POINT ENERGY -115.603666914744 Magnitude (Debye) : 1.65590 O -0.356017 0.701088 -0.754019 H 0.219333 -0.142395 -0.799843 C 0.429994 1.807888 -1.027252 H 0.682933 1.973864 -2.065181 H -0.102208 2.751960 -0.822228 H 1.382110 1.760772 -0.457443 Methanol-30water-NPT-pos-1_02702 FINAL SINGLE POINT ENERGY -115.605592157894 Magnitude (Debye) : 1.63808 O -0.356312 0.709791 -0.758722 H 0.200854 -0.121687 -0.795308 C 0.432753 1.813518 -1.025754 H 0.683799 1.966079 -2.067500 H -0.088360 2.764288 -0.838652 H 1.378651 1.792109 -0.449580 Methanol-30water-NPT-pos-1_02703 FINAL SINGLE POINT ENERGY -115.607624110037 Magnitude (Debye) : 1.61692 O -0.356839 0.717917 -0.763371 H 0.177944 -0.095295 -0.792286 C 0.436155 1.820175 -1.024147 H 0.688010 1.952352 -2.077753 H -0.076701 2.771899 -0.848271 H 1.372752 1.824126 -0.442921 Methanol-30water-NPT-pos-1_02704 FINAL SINGLE POINT ENERGY -115.608392222300 Magnitude (Debye) : 1.59852 O -0.357941 0.725977 -0.767877 H 0.156315 -0.071402 -0.791033 C 0.440189 1.827848 -1.022791 H 0.695553 1.933186 -2.092795 H -0.068692 2.775846 -0.851431 H 1.365741 1.855259 -0.436972 Methanol-30water-NPT-pos-1_02705 FINAL SINGLE POINT ENERGY -115.608368496921 Magnitude (Debye) : 1.58941 O -0.359944 0.734539 -0.772158 H 0.141928 -0.058896 -0.791676 C 0.444805 1.836412 -1.022118 H 0.705909 1.909635 -2.108100 H -0.065588 2.777576 -0.849092 H 1.359350 1.884036 -0.431021 Methanol-30water-NPT-pos-1_02706 FINAL SINGLE POINT ENERGY -115.608591878264 Magnitude (Debye) : 1.59291 O -0.362954 0.743880 -0.776146 H 0.137516 -0.061834 -0.794195 C 0.449917 1.845656 -1.022505 H 0.718376 1.883359 -2.119275 H -0.068181 2.778487 -0.842680 H 1.355188 1.909230 -0.424367 Methanol-30water-NPT-pos-1_02707 FINAL SINGLE POINT ENERGY -115.608378174279 Magnitude (Debye) : 1.60787 O -0.366736 0.753758 -0.779790 H 0.140583 -0.075900 -0.798493 C 0.455420 1.855342 -1.024169 H 0.732332 1.856480 -2.123169 H -0.076524 2.779444 -0.833906 H 1.354182 1.929932 -0.416602 Methanol-30water-NPT-pos-1_02708 FINAL SINGLE POINT ENERGY -115.607121822677 Magnitude (Debye) : 1.63001 O -0.370865 0.763621 -0.783048 H 0.145668 -0.091830 -0.804484 C 0.461202 1.865262 -1.027115 H 0.747384 1.831273 -2.118460 H -0.089764 2.780507 -0.824608 H 1.356225 1.945577 -0.407809 Methanol-30water-NPT-pos-1_02709 FINAL SINGLE POINT ENERGY -115.605603912084 Magnitude (Debye) : 1.65460 O -0.374950 0.772955 -0.785892 H 0.147742 -0.101057 -0.812124 C 0.467141 1.875266 -1.031124 H 0.763457 1.809843 -2.105865 H -0.106211 2.781049 -0.816597 H 1.360216 1.955927 -0.398545 Methanol-30water-NPT-pos-1_02710 FINAL SINGLE POINT ENERGY -115.604914413164 Magnitude (Debye) : 1.67813 O -0.378730 0.781455 -0.788305 H 0.143765 -0.098473 -0.821379 C 0.473089 1.885244 -1.035783 H 0.780829 1.793825 -2.088089 H -0.123652 2.780197 -0.811500 H 1.364465 1.961063 -0.389619 Methanol-30water-NPT-pos-1_02711 FINAL SINGLE POINT ENERGY -115.605394654238 Magnitude (Debye) : 1.69861 O -0.382086 0.789058 -0.790291 H 0.132910 -0.082884 -0.832196 C 0.478868 1.895099 -1.040556 H 0.800098 1.784195 -2.069407 H -0.139811 2.777368 -0.810614 H 1.367239 1.961373 -0.381774 Methanol-30water-NPT-pos-1_02712 FINAL SINGLE POINT ENERGY -115.606507286755 Magnitude (Debye) : 1.71539 O -0.385038 0.795947 -0.791869 H 0.116515 -0.056963 -0.844548 C 0.484281 1.904717 -1.044899 H 0.821976 1.781230 -2.054636 H -0.152785 2.772688 -0.814784 H 1.367243 1.957526 -0.375427 Methanol-30water-NPT-pos-1_02713 FINAL SINGLE POINT ENERGY -115.607263903469 Magnitude (Debye) : 1.72902 O -0.387737 0.802547 -0.793068 H 0.098053 -0.027206 -0.858560 C 0.489152 1.913929 -1.048414 H 0.846846 1.784702 -2.047468 H -0.161367 2.767170 -0.824329 H 1.363894 1.950415 -0.370529 Methanol-30water-NPT-pos-1_02714 FINAL SINGLE POINT ENERGY -115.607343530709 Magnitude (Debye) : 1.74036 O -0.390433 0.809465 -0.793918 H 0.082583 -0.002926 -0.874658 C 0.493380 1.922498 -1.050985 H 0.874227 1.794173 -2.048866 H -0.165201 2.762649 -0.839039 H 1.357406 1.941086 -0.366555 Methanol-30water-NPT-pos-1_02715 FINAL SINGLE POINT ENERGY -115.607576462972 Magnitude (Debye) : 1.74962 O -0.393338 0.817247 -0.794452 H 0.074545 0.007604 -0.893466 C 0.496973 1.930133 -1.052804 H 0.902561 1.809170 -2.056705 H -0.164718 2.761453 -0.858259 H 1.348680 1.930660 -0.362619 Methanol-30water-NPT-pos-1_02716 FINAL SINGLE POINT ENERGY -115.608047846314 Magnitude (Debye) : 1.75648 O -0.396430 0.826015 -0.794741 H 0.074496 0.002920 -0.915145 C 0.500023 1.936560 -1.054250 H 0.929580 1.829092 -2.066953 H -0.160800 2.765795 -0.881027 H 1.339028 1.920267 -0.357689 Methanol-30water-NPT-pos-1_02717 FINAL SINGLE POINT ENERGY -115.607628175044 Magnitude (Debye) : 1.76089 O -0.399425 0.835388 -0.794924 H 0.078532 -0.010452 -0.938786 C 0.502649 1.941603 -1.055718 H 0.952987 1.853015 -2.075390 H -0.154239 2.777019 -0.906260 H 1.329769 1.910997 -0.350886 Methanol-30water-NPT-pos-1_02718 FINAL SINGLE POINT ENERGY -115.606335068777 Magnitude (Debye) : 1.76342 O -0.401968 0.844800 -0.795187 H 0.081253 -0.023094 -0.962696 C 0.504938 1.945253 -1.057485 H 0.971047 1.879593 -2.078888 H -0.145229 2.794974 -0.932860 H 1.321818 1.903856 -0.341796 Methanol-30water-NPT-pos-1_02719 FINAL SINGLE POINT ENERGY -115.605426872322 Magnitude (Debye) : 1.76471 O -0.403803 0.853803 -0.795710 H 0.078495 -0.027588 -0.985143 C 0.506925 1.947681 -1.059646 H 0.982923 1.907101 -2.076007 H -0.133266 2.817889 -0.959717 H 1.315425 1.899736 -0.330670 Methanol-30water-NPT-pos-1_02720 FINAL SINGLE POINT ENERGY -115.605746777602 Magnitude (Debye) : 1.76448 O -0.404827 0.862176 -0.796635 H 0.068220 -0.020206 -1.004862 C 0.508607 1.949193 -1.062108 H 0.988813 1.933576 -2.067172 H -0.117515 2.842859 -0.985634 H 1.310193 1.899363 -0.318404 Methanol-30water-NPT-pos-1_02721 FINAL SINGLE POINT ENERGY -115.607049894468 Magnitude (Debye) : 1.76111 O -0.405086 0.869929 -0.798045 H 0.050505 -0.000981 -1.021311 C 0.509964 1.950153 -1.064629 H 0.989934 1.957005 -2.054563 H -0.097413 2.866709 -1.009310 H 1.305351 1.903220 -0.306307 Methanol-30water-NPT-pos-1_02722 FINAL SINGLE POINT ENERGY -115.608249383271 Magnitude (Debye) : 1.75243 O -0.404762 0.877297 -0.799942 H 0.027430 0.026357 -1.034899 C 0.510983 1.950910 -1.066868 H 0.988338 1.975525 -2.041721 H -0.073137 2.886836 -1.029419 H 1.300127 1.911475 -0.295742 Methanol-30water-NPT-pos-1_02723 FINAL SINGLE POINT ENERGY -115.608336878056 Magnitude (Debye) : 1.73743 O -0.404157 0.884733 -0.802240 H 0.002881 0.054504 -1.047196 C 0.511675 1.951744 -1.068481 H 0.986463 1.987596 -2.032654 H -0.045793 2.901793 -1.044792 H 1.294087 1.923933 -0.287791 Methanol-30water-NPT-pos-1_02724 FINAL SINGLE POINT ENERGY -115.607818150894 Magnitude (Debye) : 1.71714 O -0.403627 0.892805 -0.804771 H -0.018409 0.074145 -1.060710 C 0.512112 1.952832 -1.069239 H 0.986389 1.992103 -2.030465 H -0.017333 2.911533 -1.054623 H 1.287351 1.940028 -0.283020 Methanol-30water-NPT-pos-1_02725 FINAL SINGLE POINT ENERGY -115.607995676337 Magnitude (Debye) : 1.69394 O -0.403442 0.901907 -0.807370 H -0.033185 0.078605 -1.077557 C 0.512464 1.954252 -1.069138 H 0.989091 1.988395 -2.035977 H 0.009724 2.917309 -1.058638 H 1.280661 1.958866 -0.281382 Methanol-30water-NPT-pos-1_02726 FINAL SINGLE POINT ENERGY -115.608353481193 Magnitude (Debye) : 1.67060 O -0.403641 0.911930 -0.810002 H -0.041853 0.069019 -1.097599 C 0.512992 1.955996 -1.068428 H 0.994146 1.976375 -2.047295 H 0.032746 2.921228 -1.057174 H 1.275277 1.979295 -0.282263 Methanol-30water-NPT-pos-1_02727 FINAL SINGLE POINT ENERGY -115.607518438876 Magnitude (Debye) : 1.64973 O -0.404087 0.922318 -0.812767 H -0.047660 0.053506 -1.118293 C 0.513988 1.958018 -1.067520 H 1.000106 1.956623 -2.060635 H 0.049519 2.925486 -1.051147 H 1.272694 2.000013 -0.284689 Methanol-30water-NPT-pos-1_02728 FINAL SINGLE POINT ENERGY -115.605860945882 Magnitude (Debye) : 1.63321 O -0.404624 0.932420 -0.815797 H -0.054055 0.041473 -1.136411 C 0.515706 1.960287 -1.066843 H 1.005215 1.930460 -2.071796 H 0.058753 2.931445 -1.041898 H 1.274213 2.019690 -0.287664 Methanol-30water-NPT-pos-1_02729 FINAL SINGLE POINT ENERGY -115.604925865729 Magnitude (Debye) : 1.62189 O -0.405171 0.941759 -0.819170 H -0.063142 0.039544 -1.149520 C 0.518304 1.962839 -1.066715 H 1.008045 1.899826 -2.077418 H 0.060367 2.938994 -1.030991 H 1.280483 2.037078 -0.290555 Methanol-30water-NPT-pos-1_02730 FINAL SINGLE POINT ENERGY -115.605559598662 Magnitude (Debye) : 1.61559 O -0.405729 0.950105 -0.822868 H -0.075460 0.050456 -1.156535 C 0.521838 1.965774 -1.067271 H 1.007876 1.867035 -2.075723 H 0.055436 2.946585 -1.020020 H 1.291234 2.051099 -0.293307 Methanol-30water-NPT-pos-1_02731 FINAL SINGLE POINT ENERGY -115.607199899887 Magnitude (Debye) : 1.61359 O -0.406377 0.957481 -0.826777 H -0.090156 0.073031 -1.157859 C 0.526265 1.969220 -1.068457 H 1.004862 1.834456 -2.066823 H 0.045852 2.951955 -1.010450 H 1.305323 2.060924 -0.296401 Methanol-30water-NPT-pos-1_02732 FINAL SINGLE POINT ENERGY -115.608328285115 Magnitude (Debye) : 1.61584 O -0.407256 0.964170 -0.830679 H -0.105108 0.102142 -1.155464 C 0.531468 1.973272 -1.070056 H 1.000034 1.804206 -2.052725 H 0.033850 2.953067 -1.003509 H 1.321061 2.066041 -0.300543 Methanol-30water-NPT-pos-1_02733 FINAL SINGLE POINT ENERGY -115.607952813095 Magnitude (Debye) : 1.62344 O -0.408565 0.970683 -0.834271 H -0.117165 0.129144 -1.152733 C 0.537266 1.977954 -1.071754 H 0.995127 1.777912 -2.036998 H 0.021573 2.948878 -1.000108 H 1.336668 2.066315 -0.306308 Methanol-30water-NPT-pos-1_02734 FINAL SINGLE POINT ENERGY -115.606995298508 Magnitude (Debye) : 1.63766 O -0.410501 0.977581 -0.837243 H -0.123085 0.144634 -1.153374 C 0.543455 1.983194 -1.073228 H 0.992173 1.756626 -2.023963 H 0.010730 2.939745 -1.000791 H 1.350676 2.062005 -0.313850 Methanol-30water-NPT-pos-1_02735 FINAL SINGLE POINT ENERGY -115.606698992237 Magnitude (Debye) : 1.65801 O -0.413136 0.985107 -0.839432 H -0.121409 0.144282 -1.159115 C 0.549858 1.988802 -1.074263 H 0.992856 1.740971 -2.017350 H 0.002367 2.927485 -1.005717 H 1.362197 2.053728 -0.322783 Methanol-30water-NPT-pos-1_02736 FINAL SINGLE POINT ENERGY -115.606315628317 Magnitude (Debye) : 1.68183 O -0.416343 0.992957 -0.840918 H -0.113645 0.132446 -1.168249 C 0.556371 1.994471 -1.074851 H 0.997856 1.731480 -2.018902 H -0.003186 2.915080 -1.014687 H 1.371021 2.042370 -0.332215 Methanol-30water-NPT-pos-1_02737 FINAL SINGLE POINT ENERGY -115.605032947684 Magnitude (Debye) : 1.70569 O -0.419863 1.000522 -0.841946 H -0.103124 0.118522 -1.176992 C 0.562966 1.999814 -1.075215 H 1.006597 1.728825 -2.027765 H -0.006118 2.905998 -1.027214 H 1.377547 2.028963 -0.340916 Methanol-30water-NPT-pos-1_02738 FINAL SINGLE POINT ENERGY -115.603727694775 Magnitude (Debye) : 1.72730 O -0.423417 1.007259 -0.842783 H -0.093098 0.111077 -1.181775 C 0.569635 2.004453 -1.075724 H 1.017563 1.733701 -2.041088 H -0.006667 2.903162 -1.042617 H 1.382542 2.014567 -0.347578 Methanol-30water-NPT-pos-1_02739 FINAL SINGLE POINT ENERGY -115.603735183321 Magnitude (Debye) : 1.74621 O -0.426775 1.012881 -0.843628 H -0.085768 0.115033 -1.180413 C 0.576318 2.008138 -1.076758 H 1.028934 1.746450 -2.055312 H -0.004569 2.907918 -1.060072 H 1.386788 2.000177 -0.351140 Methanol-30water-NPT-pos-1_02740 FINAL SINGLE POINT ENERGY -115.605371849344 Magnitude (Debye) : 1.76329 O -0.429776 1.017383 -0.844595 H -0.082030 0.131240 -1.172377 C 0.582878 2.010811 -1.078591 H 1.039143 1.766739 -2.067332 H 0.001194 2.919579 -1.078594 H 1.390724 1.986665 -0.351093 Methanol-30water-NPT-pos-1_02741 FINAL SINGLE POINT ENERGY -115.607619568088 Magnitude (Debye) : 1.77976 O -0.432347 1.021038 -0.845697 H -0.081357 0.156543 -1.158792 C 0.589123 2.012590 -1.081336 H 1.047210 1.793431 -2.075204 H 0.012087 2.935824 -1.097015 H 1.394225 1.974771 -0.347652 Methanol-30water-NPT-pos-1_02742 FINAL SINGLE POINT ENERGY -115.608962348586 Magnitude (Debye) : 1.79656 O -0.434518 1.024379 -0.846854 H -0.081661 0.183900 -1.142303 C 0.594870 2.013709 -1.084936 H 1.052889 1.824657 -2.078451 H 0.029374 2.953661 -1.114021 H 1.396655 1.965097 -0.341713 Methanol-30water-NPT-pos-1_02743 FINAL SINGLE POINT ENERGY -115.609099314784 Magnitude (Debye) : 1.81373 O -0.436414 1.028097 -0.847934 H -0.079623 0.203718 -1.126420 C 0.599983 2.014434 -1.089186 H 1.056668 1.858014 -2.078067 H 0.053519 2.970418 -1.128263 H 1.397139 1.958089 -0.334606 Methanol-30water-NPT-pos-1_02744 FINAL SINGLE POINT ENERGY -115.609156222088 Magnitude (Debye) : 1.82981 O -0.438151 1.032764 -0.848857 H -0.072393 0.208228 -1.113848 C 0.604386 2.014997 -1.093780 H 1.059621 1.890862 -2.076209 H 0.083873 2.984408 -1.138505 H 1.394950 1.953990 -0.327739 Methanol-30water-NPT-pos-1_02745 FINAL SINGLE POINT ENERGY -115.609227709696 Magnitude (Debye) : 1.84190 O -0.439679 1.038466 -0.849705 H -0.060069 0.197130 -1.104682 C 0.608071 2.015551 -1.098391 H 1.063093 1.920652 -2.075536 H 0.118669 2.995252 -1.143761 H 1.389845 1.952794 -0.322267 Methanol-30water-NPT-pos-1_02746 FINAL SINGLE POINT ENERGY -115.608222319320 Magnitude (Debye) : 1.84680 O -0.440768 1.044795 -0.850701 H -0.046017 0.177832 -1.096711 C 0.611092 2.016156 -1.102757 H 1.068221 1.945225 -2.078215 H 0.155289 3.003835 -1.143410 H 1.382258 1.954204 -0.318846 Methanol-30water-NPT-pos-1_02747 FINAL SINGLE POINT ENERGY -115.606299528931 Magnitude (Debye) : 1.84259 O -0.441138 1.051194 -0.852083 H -0.034554 0.159982 -1.087404 C 0.613555 2.016795 -1.106763 H 1.075447 1.963002 -2.084997 H 0.190737 3.011882 -1.137269 H 1.373326 1.957617 -0.317543 Methanol-30water-NPT-pos-1_02748 FINAL SINGLE POINT ENERGY -115.604836297289 Magnitude (Debye) : 1.82962 O -0.440599 1.057242 -0.854010 H -0.028895 0.150909 -1.075217 C 0.615592 2.017422 -1.110453 H 1.084313 1.973057 -2.094870 H 0.222223 3.021139 -1.125621 H 1.364729 1.962162 -0.317885 Methanol-30water-NPT-pos-1_02749 FINAL SINGLE POINT ENERGY -115.604836442096 Magnitude (Debye) : 1.81008 O -0.439079 1.062745 -0.856544 H -0.030451 0.154120 -1.059804 C 0.617327 2.018031 -1.113980 H 1.093625 1.975120 -2.105526 H 0.247681 3.032427 -1.109196 H 1.358352 1.966798 -0.319094 Methanol-30water-NPT-pos-1_02750 FINAL SINGLE POINT ENERGY -115.606168659572 Magnitude (Debye) : 1.78695 O -0.436641 1.067750 -0.859655 H -0.038756 0.169127 -1.041832 C 0.618861 2.018700 -1.117500 H 1.101885 1.969546 -2.114289 H 0.266030 3.045049 -1.089130 H 1.355826 1.970463 -0.320456 Methanol-30water-NPT-pos-1_02751 FINAL SINGLE POINT ENERGY -115.607623991472 Magnitude (Debye) : 1.76319 O -0.433474 1.072544 -0.863236 H -0.051485 0.191353 -1.022794 C 0.620280 2.019577 -1.121081 H 1.107739 1.957234 -2.118998 H 0.277109 3.056943 -1.066895 H 1.358081 1.972226 -0.321709 Methanol-30water-NPT-pos-1_02752 FINAL SINGLE POINT ENERGY -115.608150947077 Magnitude (Debye) : 1.74151 O -0.429886 1.077632 -0.867121 H -0.064691 0.212443 -1.004707 C 0.621674 2.020832 -1.124656 H 1.110315 1.939494 -2.118613 H 0.281411 3.065478 -1.044184 H 1.365122 1.971411 -0.323241 Methanol-30water-NPT-pos-1_02753 FINAL SINGLE POINT ENERGY -115.608305719393 Magnitude (Debye) : 1.72414 O -0.426227 1.083580 -0.871139 H -0.073974 0.222765 -0.989466 C 0.623143 2.022583 -1.128023 H 1.109412 1.917881 -2.113476 H 0.279784 3.068410 -1.022727 H 1.376105 1.967665 -0.325976 Methanol-30water-NPT-pos-1_02754 FINAL SINGLE POINT ENERGY -115.608970559018 Magnitude (Debye) : 1.71216 O -0.422737 1.090653 -0.875168 H -0.076887 0.217184 -0.977953 C 0.624786 2.024855 -1.130897 H 1.105533 1.894045 -2.105288 H 0.273196 3.064627 -1.004088 H 1.389671 1.960977 -0.331016 Methanol-30water-NPT-pos-1_02755 FINAL SINGLE POINT ENERGY -115.609213138996 Magnitude (Debye) : 1.70479 O -0.419445 1.098538 -0.879169 H -0.074529 0.199483 -0.969806 C 0.626689 2.027558 -1.132980 H 1.099737 1.869608 -2.096741 H 0.262576 3.054539 -0.989479 H 1.404355 1.951669 -0.339227 Methanol-30water-NPT-pos-1_02756 FINAL SINGLE POINT ENERGY -115.608042439117 Magnitude (Debye) : 1.69959 O -0.416247 1.106534 -0.883132 H -0.070186 0.179421 -0.964164 C 0.628928 2.030493 -1.134055 H 1.093282 1.846098 -2.090772 H 0.248705 3.040097 -0.979646 H 1.418920 1.940328 -0.350942 Methanol-30water-NPT-pos-1_02757 FINAL SINGLE POINT ENERGY -115.606305183053 Magnitude (Debye) : 1.69386 O -0.413049 1.113939 -0.887037 H -0.066971 0.166529 -0.960372 C 0.631577 2.033375 -1.134055 H 1.087151 1.824992 -2.089593 H 0.232221 3.024413 -0.974834 H 1.432550 1.927725 -0.365833 Methanol-30water-NPT-pos-1_02758 FINAL SINGLE POINT ENERGY -115.605405162784 Magnitude (Debye) : 1.68600 O -0.409827 1.120277 -0.890839 H -0.066691 0.166665 -0.958132 C 0.634706 2.035890 -1.133117 H 1.081683 1.807803 -2.093929 H 0.213745 3.010941 -0.974886 H 1.444923 1.914717 -0.382950 Methanol-30water-NPT-pos-1_02759 FINAL SINGLE POINT ENERGY -115.605855180604 Magnitude (Debye) : 1.67582 O -0.406635 1.125345 -0.894473 H -0.069669 0.181178 -0.957405 C 0.638355 2.037781 -1.131548 H 1.076541 1.796073 -2.102898 H 0.194193 3.002359 -0.979422 H 1.456170 1.902156 -0.400878 Methanol-30water-NPT-pos-1_02760 FINAL SINGLE POINT ENERGY -115.606829119937 Magnitude (Debye) : 1.66459 O -0.403598 1.129235 -0.897855 H -0.074764 0.206772 -0.958354 C 0.642490 2.038934 -1.129754 H 1.071008 1.791187 -2.114542 H 0.175086 2.999643 -0.988003 H 1.466734 1.890814 -0.417994 Methanol-30water-NPT-pos-1_02761 FINAL SINGLE POINT ENERGY -115.607018472694 Magnitude (Debye) : 1.65541 O -0.400907 1.132333 -0.900896 H -0.079401 0.235562 -0.961351 C 0.646978 2.039415 -1.128141 H 1.064390 1.794101 -2.126626 H 0.158606 3.001887 -1.000166 H 1.477141 1.881343 -0.432768 Methanol-30water-NPT-pos-1_02762 FINAL SINGLE POINT ENERGY -115.606453462941 Magnitude (Debye) : 1.65270 O -0.398795 1.135232 -0.903503 H -0.080064 0.256657 -0.966942 C 0.651620 2.039427 -1.127045 H 1.056326 1.805120 -2.137310 H 0.147228 3.006971 -1.015304 H 1.487726 1.874266 -0.444071 Methanol-30water-NPT-pos-1_02763 FINAL SINGLE POINT ENERGY -115.606627748105 Magnitude (Debye) : 1.65983 O -0.397421 1.138413 -0.905614 H -0.074020 0.261383 -0.975603 C 0.656214 2.039233 -1.126698 H 1.046942 1.823820 -2.145565 H 0.143108 3.012583 -1.032543 H 1.498404 1.869989 -0.451404 Methanol-30water-NPT-pos-1_02764 FINAL SINGLE POINT ENERGY -115.607517611747 Magnitude (Debye) : 1.67624 O -0.396734 1.141848 -0.907226 H -0.061615 0.249788 -0.987272 C 0.660605 2.039075 -1.127208 H 1.036876 1.849078 -2.151336 H 0.147542 3.017059 -1.050692 H 1.508606 1.868818 -0.454961 Methanol-30water-NPT-pos-1_02765 FINAL SINGLE POINT ENERGY -115.607580647687 Magnitude (Debye) : 1.69709 O -0.396465 1.145010 -0.908408 H -0.046327 0.230435 -1.001167 C 0.664704 2.039126 -1.128561 H 1.027175 1.879195 -2.155473 H 0.160677 3.019847 -1.068294 H 1.517411 1.870916 -0.455510 Methanol-30water-NPT-pos-1_02766 FINAL SINGLE POINT ENERGY -115.606722706554 Magnitude (Debye) : 1.71605 O -0.396275 1.147282 -0.909277 H -0.032458 0.213836 -1.016126 C 0.668482 2.039463 -1.130655 H 1.019101 1.912070 -2.159423 H 0.181473 3.021629 -1.083738 H 1.523839 1.876244 -0.454152 Methanol-30water-NPT-pos-1_02767 FINAL SINGLE POINT ENERGY -115.606123233341 Magnitude (Debye) : 1.72857 O -0.395869 1.148266 -0.909957 H -0.023270 0.207491 -1.031047 C 0.671951 2.040077 -1.133352 H 1.013850 1.945425 -2.164674 H 0.207903 3.024115 -1.095420 H 1.527172 1.884491 -0.452039 Methanol-30water-NPT-pos-1_02768 FINAL SINGLE POINT ENERGY -115.606686048277 Magnitude (Debye) : 1.73302 O -0.395048 1.147858 -0.910559 H -0.020358 0.214484 -1.045151 C 0.675141 2.040909 -1.136541 H 1.012252 1.977035 -2.172108 H 0.237357 3.029450 -1.101923 H 1.527199 1.895035 -0.450118 Methanol-30water-NPT-pos-1_02769 FINAL SINGLE POINT ENERGY -115.608136206936 Magnitude (Debye) : 1.73075 O -0.393720 1.146250 -0.911159 H -0.023545 0.233463 -1.058171 C 0.678076 2.041912 -1.140180 H 1.014549 2.004916 -2.181534 H 0.267209 3.039297 -1.102210 H 1.524323 1.906954 -0.448971 Methanol-30water-NPT-pos-1_02770 FINAL SINGLE POINT ENERGY -115.609206414078 Magnitude (Debye) : 1.72569 O -0.391915 1.143914 -0.911779 H -0.030842 0.258690 -1.070570 C 0.680744 2.043118 -1.144296 H 1.020359 2.027473 -2.191685 H 0.295333 3.053900 -1.095793 H 1.519525 1.919095 -0.448743 Methanol-30water-NPT-pos-1_02771 FINAL SINGLE POINT ENERGY -115.608972499120 Magnitude (Debye) : 1.72307 O -0.389775 1.141562 -0.912382 H -0.038661 0.280660 -1.083703 C 0.683093 2.044679 -1.148946 H 1.028816 2.043607 -2.200693 H 0.320346 3.071683 -1.082855 H 1.514171 1.930197 -0.449218 Methanol-30water-NPT-pos-1_02772 FINAL SINGLE POINT ENERGY -115.608379013135 Magnitude (Debye) : 1.72685 O -0.387480 1.139941 -0.912899 H -0.043076 0.289328 -1.099438 C 0.685056 2.046821 -1.154151 H 1.038825 2.052791 -2.206762 H 0.341492 3.089677 -1.064268 H 1.509707 1.939044 -0.450016 Methanol-30water-NPT-pos-1_02773 FINAL SINGLE POINT ENERGY -115.608506432896 Magnitude (Debye) : 1.73768 O -0.385086 1.139426 -0.913312 H -0.042386 0.280499 -1.118839 C 0.686588 2.049762 -1.159837 H 1.049323 2.055089 -2.208778 H 0.358364 3.104510 -1.041487 H 1.507301 1.944612 -0.450869 Methanol-30water-NPT-pos-1_02774 FINAL SINGLE POINT ENERGY -115.608390089285 Magnitude (Debye) : 1.75251 O -0.382440 1.139791 -0.913726 H -0.038478 0.259423 -1.140969 C 0.687685 2.053628 -1.165803 H 1.059481 2.051103 -2.206670 H 0.370683 3.113414 -1.016335 H 1.507552 1.946177 -0.451859 Methanol-30water-NPT-pos-1_02775 FINAL SINGLE POINT ENERGY -115.607263746772 Magnitude (Debye) : 1.76598 O -0.379294 1.140471 -0.914333 H -0.035013 0.236501 -1.163411 C 0.688394 2.058397 -1.171727 H 1.068812 2.041858 -2.201478 H 0.378200 3.114887 -0.990733 H 1.510393 1.943369 -0.453490 Methanol-30water-NPT-pos-1_02776 FINAL SINGLE POINT ENERGY -115.606030487027 Magnitude (Debye) : 1.77323 O -0.375455 1.140942 -0.915322 H -0.035004 0.221069 -1.183671 C 0.688800 2.063890 -1.177209 H 1.077161 2.028660 -2.195110 H 0.380682 3.108992 -0.966442 H 1.515214 1.936202 -0.456566 Methanol-30water-NPT-pos-1_02777 FINAL SINGLE POINT ENERGY -115.605824043179 Magnitude (Debye) : 1.77202 O -0.370847 1.140899 -0.916818 H -0.039866 0.218579 -1.200062 C 0.689015 2.069789 -1.181864 H 1.084544 2.012961 -2.189792 H 0.377933 3.097338 -0.944843 H 1.521120 1.925066 -0.461933 Methanol-30water-NPT-pos-1_02778 FINAL SINGLE POINT ENERGY -115.606870660991 Magnitude (Debye) : 1.76300 O -0.365519 1.140281 -0.918856 H -0.049405 0.230143 -1.212052 C 0.689176 2.075668 -1.185405 H 1.090887 1.996266 -2.187315 H 0.369834 3.082768 -0.926813 H 1.527196 1.910690 -0.470208 Methanol-30water-NPT-pos-1_02779 FINAL SINGLE POINT ENERGY -115.608123726500 Magnitude (Debye) : 1.74871 O -0.359626 1.139273 -0.921369 H -0.061952 0.252461 -1.220497 C 0.689436 2.081047 -1.187720 H 1.095783 1.980108 -2.188426 H 0.356440 3.068712 -0.912725 H 1.532726 1.894082 -0.481597 Methanol-30water-NPT-pos-1_02780 FINAL SINGLE POINT ENERGY -115.608275366264 Magnitude (Debye) : 1.73263 O -0.353425 1.138317 -0.924174 H -0.074519 0.277810 -1.227839 C 0.689939 2.085486 -1.188870 H 1.098436 1.966041 -2.192676 H 0.338171 3.058217 -0.902640 H 1.537334 1.876449 -0.495798 Methanol-30water-NPT-pos-1_02781 FINAL SINGLE POINT ENERGY -115.607452619128 Magnitude (Debye) : 1.71825 O -0.347225 1.138017 -0.927009 H -0.083418 0.295575 -1.237758 C 0.690782 2.088691 -1.189045 H 1.097848 1.955589 -2.198805 H 0.316072 3.052923 -0.896607 H 1.541070 1.859091 -0.512019 Methanol-30water-NPT-pos-1_02782 FINAL SINGLE POINT ENERGY -115.607135804302 Magnitude (Debye) : 1.70836 O -0.341282 1.138823 -0.929648 H -0.085946 0.297503 -1.253362 C 0.691967 2.090577 -1.188486 H 1.093129 1.950125 -2.205376 H 0.291954 3.052539 -0.894864 H 1.544405 1.843293 -0.529067 Methanol-30water-NPT-pos-1_02783 FINAL SINGLE POINT ENERGY -115.607191540972 Magnitude (Debye) : 1.70433 O -0.335684 1.140623 -0.932057 H -0.082184 0.284160 -1.274611 C 0.693402 2.091248 -1.187429 H 1.083783 1.950698 -2.211316 H 0.268237 3.055168 -0.897766 H 1.548138 1.830211 -0.545535 Methanol-30water-NPT-pos-1_02784 FINAL SINGLE POINT ENERGY -115.606282742140 Magnitude (Debye) : 1.70502 O -0.330368 1.142782 -0.934415 H -0.074590 0.264391 -1.298104 C 0.694926 2.090923 -1.186073 H 1.069852 1.957898 -2.216206 H 0.247516 3.058268 -0.905496 H 1.553164 1.820789 -0.560067 Methanol-30water-NPT-pos-1_02785 FINAL SINGLE POINT ENERGY -115.604816190387 Magnitude (Debye) : 1.70689 O -0.325237 1.144562 -0.936953 H -0.066008 0.248608 -1.319479 C 0.696368 2.089855 -1.184576 H 1.051934 1.971772 -2.220304 H 0.232048 3.059657 -0.917776 H 1.560168 1.815741 -0.571656 Methanol-30water-NPT-pos-1_02786 FINAL SINGLE POINT ENERGY -115.604333226649 Magnitude (Debye) : 1.70591 O -0.320242 1.145422 -0.939830 H -0.058413 0.243991 -1.335437 C 0.697605 2.088274 -1.183053 H 1.031090 1.991820 -2.224359 H 0.223337 3.058178 -0.933728 H 1.569337 1.815558 -0.579876 Methanol-30water-NPT-pos-1_02787 FINAL SINGLE POINT ENERGY -115.605601362233 Magnitude (Debye) : 1.69920 O -0.315384 1.145101 -0.943088 H -0.052665 0.253241 -1.344485 C 0.698597 2.086351 -1.181599 H 1.008652 2.017040 -2.229252 H 0.221903 3.053961 -0.951873 H 1.580216 1.820507 -0.584965 Methanol-30water-NPT-pos-1_02788 FINAL SINGLE POINT ENERGY -115.607801989160 Magnitude (Debye) : 1.68597 O -0.310719 1.143617 -0.946639 H -0.048529 0.274580 -1.347131 C 0.699405 2.084195 -1.180309 H 0.986018 2.046013 -2.235583 H 0.227216 3.048393 -0.970262 H 1.591798 1.830588 -0.587719 Methanol-30water-NPT-pos-1_02789 FINAL SINGLE POINT ENERGY -115.609157288163 Magnitude (Debye) : 1.66857 O -0.306354 1.141282 -0.950267 H -0.044612 0.301759 -1.346014 C 0.700165 2.081870 -1.179312 H 0.964479 2.077018 -2.243344 H 0.237849 3.043802 -0.986691 H 1.602820 1.845458 -0.589250 Methanol-30water-NPT-pos-1_02790 FINAL SINGLE POINT ENERGY -115.608854274174 Magnitude (Debye) : 1.65259 O -0.302446 1.138657 -0.953653 H -0.038443 0.324828 -1.345622 C 0.701037 2.079459 -1.178785 H 0.945114 2.108160 -2.251842 H 0.251846 3.042778 -0.999009 H 1.612139 1.864384 -0.590685 Methanol-30water-NPT-pos-1_02791 FINAL SINGLE POINT ENERGY -115.608215103035 Magnitude (Debye) : 1.64454 O -0.299141 1.136340 -0.956485 H -0.027406 0.333825 -1.350581 C 0.702148 2.077122 -1.178926 H 0.928761 2.137540 -2.259901 H 0.267269 3.047164 -1.005456 H 1.619059 1.886251 -0.592915 Methanol-30water-NPT-pos-1_02792 FINAL SINGLE POINT ENERGY -115.608202196059 Magnitude (Debye) : 1.64837 O -0.296454 1.134546 -0.958658 H -0.010781 0.325409 -1.362395 C 0.703529 2.075140 -1.179918 H 0.916019 2.163439 -2.266250 H 0.282685 3.057114 -1.004944 H 1.623514 1.909626 -0.596423 Methanol-30water-NPT-pos-1_02793 FINAL SINGLE POINT ENERGY -115.607548490415 Magnitude (Debye) : 1.66337 O -0.294197 1.132944 -0.960357 H 0.009161 0.305495 -1.377976 C 0.705105 2.073893 -1.181877 H 0.907251 2.184514 -2.269927 H 0.297331 3.070821 -0.997191 H 1.626061 1.932891 -0.601251 Methanol-30water-NPT-pos-1_02794 FINAL SINGLE POINT ENERGY -115.605712568374 Magnitude (Debye) : 1.68475 O -0.292076 1.130970 -0.961904 H 0.028667 0.284064 -1.392100 C 0.706727 2.073794 -1.184826 H 0.902598 2.199932 -2.270576 H 0.310931 3.085151 -0.982705 H 1.627695 1.954386 -0.607083 Methanol-30water-NPT-pos-1_02795 FINAL SINGLE POINT ENERGY -115.604084785305 Magnitude (Debye) : 1.70616 O -0.289824 1.128186 -0.963570 H 0.044515 0.269320 -1.400408 C 0.708232 2.075193 -1.188672 H 0.901989 2.209442 -2.268610 H 0.323365 3.096723 -0.962638 H 1.629530 1.972556 -0.613437 Methanol-30water-NPT-pos-1_02796 FINAL SINGLE POINT ENERGY -115.604078637653 Magnitude (Debye) : 1.72232 O -0.287258 1.124402 -0.965499 H 0.054881 0.265571 -1.400622 C 0.709490 2.078299 -1.193208 H 0.905166 2.213344 -2.265179 H 0.334421 3.102823 -0.938565 H 1.632441 1.986050 -0.619888 Methanol-30water-NPT-pos-1_02797 FINAL SINGLE POINT ENERGY -115.605876750151 Magnitude (Debye) : 1.73071 O -0.284293 1.119676 -0.967696 H 0.059480 0.273151 -1.392660 C 0.710441 2.083141 -1.198133 H 0.911698 2.212404 -2.261958 H 0.343702 3.101969 -0.912247 H 1.636780 1.993807 -0.626253 Methanol-30water-NPT-pos-1_02798 FINAL SINGLE POINT ENERGY -115.608217411300 Magnitude (Debye) : 1.73244 O -0.280948 1.114316 -0.970039 H 0.059615 0.288529 -1.378568 C 0.711102 2.089563 -1.203107 H 0.920998 2.207707 -2.260708 H 0.350630 3.094157 -0.885388 H 1.642299 1.995125 -0.632672 Methanol-30water-NPT-pos-1_02799 FINAL SINGLE POINT ENERGY -115.609519389470 Magnitude (Debye) : 1.73185 O -0.277346 1.108874 -0.972295 H 0.058219 0.304389 -1.362350 C 0.711564 2.097241 -1.207833 H 0.932297 2.200502 -2.262675 H 0.354508 3.080886 -0.859407 H 1.648274 1.989738 -0.639549 Methanol-30water-NPT-pos-1_02800 FINAL SINGLE POINT ENERGY -115.609626460107 Magnitude (Debye) : 1.73397 O -0.273687 1.104055 -0.974180 H 0.059315 0.311157 -1.349003 C 0.711967 2.105716 -1.212128 H 0.944607 2.192072 -2.268052 H 0.354632 3.064903 -0.835276 H 1.653751 1.977871 -0.647406 Methanol-30water-NPT-pos-1_02801 FINAL SINGLE POINT ENERGY -115.609778718446 Magnitude (Debye) : 1.74147 O -0.270121 1.100404 -0.975510 H 0.066032 0.301878 -1.342028 C 0.712469 2.114443 -1.215959 H 0.956719 2.183677 -2.275836 H 0.350462 3.049601 -0.813498 H 1.657811 1.960264 -0.656699 Methanol-30water-NPT-pos-1_02802 FINAL SINGLE POINT ENERGY -115.609706912845 Magnitude (Debye) : 1.75373 O -0.266610 1.097948 -0.976353 H 0.078280 0.277752 -1.340908 C 0.713206 2.122863 -1.219397 H 0.967295 2.176529 -2.284203 H 0.341875 3.038048 -0.794309 H 1.659776 1.938138 -0.667661 Methanol-30water-NPT-pos-1_02803 FINAL SINGLE POINT ENERGY -115.608192353134 Magnitude (Debye) : 1.76800 O -0.262950 1.096250 -0.976976 H 0.093036 0.247224 -1.341850 C 0.714244 2.130502 -1.222543 H 0.975047 2.171773 -2.291207 H 0.329454 3.031991 -0.778064 H 1.659342 1.913098 -0.680215 Methanol-30water-NPT-pos-1_02804 FINAL SINGLE POINT ENERGY -115.605659523833 Magnitude (Debye) : 1.78078 O -0.258928 1.094778 -0.977660 H 0.106757 0.219943 -1.340731 C 0.715548 2.137042 -1.225447 H 0.978926 2.170413 -2.295448 H 0.314611 3.031358 -0.765531 H 1.656655 1.886978 -0.693951 Methanol-30water-NPT-pos-1_02805 FINAL SINGLE POINT ENERGY -115.603653976049 Magnitude (Debye) : 1.78926 O -0.254424 1.093151 -0.978591 H 0.117012 0.202696 -1.334918 C 0.716988 2.142324 -1.228073 H 0.978264 2.173216 -2.296484 H 0.299405 3.034553 -0.757827 H 1.652293 1.861652 -0.708180 Methanol-30water-NPT-pos-1_02806 FINAL SINGLE POINT ENERGY -115.603242426927 Magnitude (Debye) : 1.79181 O -0.249430 1.091201 -0.979832 H 0.122813 0.198531 -1.323581 C 0.718368 2.146296 -1.230317 H 0.972830 2.180628 -2.294933 H 0.286079 3.039299 -0.756029 H 1.647193 1.838857 -0.722049 Methanol-30water-NPT-pos-1_02807 FINAL SINGLE POINT ENERGY -115.604409403738 Magnitude (Debye) : 1.78779 O -0.244036 1.088967 -0.981346 H 0.124521 0.206970 -1.307491 C 0.719481 2.148959 -1.232051 H 0.962818 2.192732 -2.292290 H 0.276539 3.043535 -0.760704 H 1.642497 1.820068 -0.734702 Methanol-30water-NPT-pos-1_02808 FINAL SINGLE POINT ENERGY -115.606150719915 Magnitude (Debye) : 1.77750 O -0.238427 1.086707 -0.983013 H 0.123840 0.224057 -1.288803 C 0.720159 2.150328 -1.233177 H 0.948765 2.209243 -2.290470 H 0.271974 3.046033 -0.771604 H 1.639361 1.806445 -0.745460 Methanol-30water-NPT-pos-1_02809 FINAL SINGLE POINT ENERGY -115.607251753223 Magnitude (Debye) : 1.76204 O -0.232868 1.084896 -0.984646 H 0.123800 0.242460 -1.270757 C 0.720312 2.150411 -1.233685 H 0.931403 2.229516 -2.291137 H 0.272667 3.046711 -0.787551 H 1.638746 1.798827 -0.753965 Methanol-30water-NPT-pos-1_02810 FINAL SINGLE POINT ENERGY -115.607722999008 Magnitude (Debye) : 1.74306 O -0.227657 1.084120 -0.986043 H 0.128121 0.253101 -1.256885 C 0.719944 2.149207 -1.233691 H 0.911519 2.252548 -2.295018 H 0.277990 3.046639 -0.806530 H 1.641248 1.797749 -0.760261 Methanol-30water-NPT-pos-1_02811 FINAL SINGLE POINT ENERGY -115.608392423881 Magnitude (Debye) : 1.72241 O -0.223003 1.084776 -0.987077 H 0.139292 0.249779 -1.249400 C 0.719147 2.146721 -1.233443 H 0.889887 2.276976 -2.301561 H 0.286624 3.047687 -0.825994 H 1.647004 1.803449 -0.764778 Methanol-30water-NPT-pos-1_02812 FINAL SINGLE POINT ENERGY -115.608750423241 Magnitude (Debye) : 1.70237 O -0.218899 1.086773 -0.987774 H 0.156545 0.233836 -1.247894 C 0.718058 2.143012 -1.233264 H 0.867280 2.301136 -2.309156 H 0.296980 3.051778 -0.843354 H 1.655699 1.815845 -0.768240 Methanol-30water-NPT-pos-1_02813 FINAL SINGLE POINT ENERGY -115.607731239597 Magnitude (Debye) : 1.68514 O -0.215151 1.089597 -0.988263 H 0.176230 0.212969 -1.250025 C 0.716810 2.138264 -1.233461 H 0.844518 2.323220 -2.315775 H 0.307741 3.059912 -0.856547 H 1.666636 1.834497 -0.771519 Methanol-30water-NPT-pos-1_02814 FINAL SINGLE POINT ENERGY -115.605721722043 Magnitude (Debye) : 1.67174 O -0.211523 1.092645 -0.988670 H 0.194047 0.195881 -1.253284 C 0.715491 2.132830 -1.234248 H 0.822470 2.341505 -2.319694 H 0.318223 3.071445 -0.864412 H 1.678853 1.858578 -0.775492 Methanol-30water-NPT-pos-1_02815 FINAL SINGLE POINT ENERGY -115.604104850838 Magnitude (Debye) : 1.66156 O -0.207839 1.095446 -0.989050 H 0.206653 0.188752 -1.256014 C 0.714148 2.127212 -1.235708 H 0.801998 2.354591 -2.320005 H 0.328329 3.084125 -0.866713 H 1.691258 1.886865 -0.780918 Methanol-30water-NPT-pos-1_02816 FINAL SINGLE POINT ENERGY -115.603874315733 Magnitude (Debye) : 1.65259 O -0.204020 1.097726 -0.989385 H 0.212175 0.194412 -1.257567 C 0.712815 2.121978 -1.237802 H 0.783872 2.361619 -2.316873 H 0.338206 3.094884 -0.863886 H 1.702785 1.917776 -0.788351 Methanol-30water-NPT-pos-1_02817 FINAL SINGLE POINT ENERGY -115.605018065014 Magnitude (Debye) : 1.64242 O -0.200085 1.099414 -0.989594 H 0.210315 0.212396 -1.258218 C 0.711544 2.117671 -1.240401 H 0.768704 2.362401 -2.311573 H 0.347868 3.100860 -0.856736 H 1.712576 1.949450 -0.798089 Methanol-30water-NPT-pos-1_02818 FINAL SINGLE POINT ENERGY -115.606534727597 Magnitude (Debye) : 1.62998 O -0.196154 1.100661 -0.989546 H 0.202459 0.238832 -1.259178 C 0.710410 2.114736 -1.243331 H 0.756896 2.357438 -2.306281 H 0.357003 3.100188 -0.846207 H 1.720150 1.979867 -0.810157 Methanol-30water-NPT-pos-1_02819 FINAL SINGLE POINT ENERGY -115.607219385121 Magnitude (Debye) : 1.61718 O -0.192447 1.101853 -0.989053 H 0.191696 0.266347 -1.262683 C 0.709505 2.113483 -1.246413 H 0.748607 2.347805 -2.303587 H 0.364953 3.092421 -0.833230 H 1.725522 2.006997 -0.824314 Methanol-30water-NPT-pos-1_02820 FINAL SINGLE POINT ENERGY -115.607130706211 Magnitude (Debye) : 1.60839 O -0.189238 1.103519 -0.987896 H 0.182122 0.285421 -1.271739 C 0.708915 2.114059 -1.249525 H 0.743738 2.334896 -2.305706 H 0.370812 3.078637 -0.818619 H 1.729218 2.028968 -0.840097 Methanol-30water-NPT-pos-1_02821 FINAL SINGLE POINT ENERGY -115.607480910968 Magnitude (Debye) : 1.60743 O -0.186720 1.106042 -0.985905 H 0.176681 0.289013 -1.288783 C 0.708707 2.116444 -1.252657 H 0.741932 2.320133 -2.313589 H 0.373581 3.061262 -0.802999 H 1.732146 2.044241 -0.856895 Methanol-30water-NPT-pos-1_02822 FINAL SINGLE POINT ENERGY -115.607915780087 Magnitude (Debye) : 1.61480 O -0.184855 1.109323 -0.983081 H 0.174817 0.277935 -1.313702 C 0.708928 2.120474 -1.255936 H 0.742601 2.304779 -2.326406 H 0.372401 3.043583 -0.786811 H 1.735325 2.051763 -0.874039 Methanol-30water-NPT-pos-1_02823 FINAL SINGLE POINT ENERGY -115.607087339218 Magnitude (Debye) : 1.62779 O -0.183408 1.112827 -0.979620 H 0.173014 0.260189 -1.343577 C 0.709595 2.125879 -1.259581 H 0.744970 2.289918 -2.341767 H 0.366854 3.028917 -0.770466 H 1.739516 2.051090 -0.890911 Methanol-30water-NPT-pos-1_02824 FINAL SINGLE POINT ENERGY -115.605246544276 Magnitude (Debye) : 1.64282 O -0.182114 1.115936 -0.975792 H 0.167468 0.245198 -1.374462 C 0.710699 2.132357 -1.263800 H 0.748160 2.276517 -2.356556 H 0.357283 3.019627 -0.754645 H 1.744883 2.042435 -0.907030 Methanol-30water-NPT-pos-1_02825 FINAL SINGLE POINT ENERGY -115.603839278069 Magnitude (Debye) : 1.65755 O -0.180786 1.118214 -0.971839 H 0.155793 0.239764 -1.403004 C 0.712196 2.139630 -1.268683 H 0.751285 2.265483 -2.367961 H 0.344952 3.016436 -0.740569 H 1.750841 2.026653 -0.922083 Methanol-30water-NPT-pos-1_02826 FINAL SINGLE POINT ENERGY -115.603884522239 Magnitude (Debye) : 1.67134 O -0.179331 1.119478 -0.967937 H 0.137289 0.247141 -1.427102 C 0.714014 2.147473 -1.274160 H 0.753560 2.257664 -2.374261 H 0.331911 3.018456 -0.729967 H 1.756198 2.005172 -0.935917 Methanol-30water-NPT-pos-1_02827 FINAL SINGLE POINT ENERGY -115.605336693495 Magnitude (Debye) : 1.68474 O -0.177742 1.119792 -0.964188 H 0.112650 0.267300 -1.446124 C 0.716069 2.155686 -1.280019 H 0.754372 2.253805 -2.375258 H 0.320553 3.023871 -0.724682 H 1.759521 1.979846 -0.948491 Methanol-30water-NPT-pos-1_02828 FINAL SINGLE POINT ENERGY -115.607241358876 Magnitude (Debye) : 1.69908 O -0.176083 1.119456 -0.960600 H 0.083659 0.297153 -1.461122 C 0.718271 2.164068 -1.285957 H 0.753329 2.254479 -2.372327 H 0.313089 3.030809 -0.726134 H 1.759588 1.952776 -0.959822 Methanol-30water-NPT-pos-1_02829 FINAL SINGLE POINT ENERGY -115.608329453837 Magnitude (Debye) : 1.71619 O -0.174480 1.118985 -0.957073 H 0.052854 0.330684 -1.475121 C 0.720537 2.172392 -1.291645 H 0.750244 2.259998 -2.368085 H 0.311117 3.038028 -0.734870 H 1.755756 1.926094 -0.969950 Methanol-30water-NPT-pos-1_02830 FINAL SINGLE POINT ENERGY -115.608401240026 Magnitude (Debye) : 1.73731 O -0.173081 1.119016 -0.953397 H 0.022936 0.360043 -1.492858 C 0.722785 2.180394 -1.296812 H 0.745100 2.270330 -2.365615 H 0.315371 3.045280 -0.750340 H 1.748182 1.901757 -0.978915 Methanol-30water-NPT-pos-1_02831 FINAL SINGLE POINT ENERGY -115.608403437079 Magnitude (Debye) : 1.76155 O -0.171993 1.120078 -0.949384 H -0.004276 0.378967 -1.518749 C 0.724946 2.187780 -1.301324 H 0.737989 2.285026 -2.367335 H 0.325647 3.053388 -0.770897 H 1.737870 1.881370 -0.986751 Methanol-30water-NPT-pos-1_02832 FINAL SINGLE POINT ENERGY -115.608407663605 Magnitude (Debye) : 1.78596 O -0.171226 1.122304 -0.945070 H -0.028642 0.387040 -1.553424 C 0.726948 2.194249 -1.305254 H 0.729075 2.303170 -2.373944 H 0.340935 3.063992 -0.794055 H 1.726551 1.866059 -0.993502 Methanol-30water-NPT-pos-1_02833 FINAL SINGLE POINT ENERGY -115.607385760313 Magnitude (Debye) : 1.80748 O -0.170719 1.125423 -0.940785 H -0.051117 0.389845 -1.592537 C 0.728713 2.199543 -1.308858 H 0.718607 2.323400 -2.384098 H 0.359768 3.078903 -0.817033 H 1.716397 1.856416 -0.999243 Methanol-30water-NPT-pos-1_02834 FINAL SINGLE POINT ENERGY -115.605437081512 Magnitude (Debye) : 1.82467 O -0.170414 1.129022 -0.936986 H -0.072518 0.394678 -1.629411 C 0.730133 2.203520 -1.312464 H 0.706935 2.344036 -2.395049 H 0.380748 3.099120 -0.837476 H 1.709588 1.852549 -1.004134 Methanol-30water-NPT-pos-1_02835 FINAL SINGLE POINT ENERGY -115.603879124158 Magnitude (Debye) : 1.83778 O -0.170282 1.132794 -0.934060 H -0.092984 0.406955 -1.658144 C 0.731086 2.206223 -1.316331 H 0.694513 2.363314 -2.403810 H 0.402972 3.123905 -0.854049 H 1.707781 1.854237 -1.008483 Methanol-30water-NPT-pos-1_02836 FINAL SINGLE POINT ENERGY -115.603782161911 Magnitude (Debye) : 1.84757 O -0.170315 1.136623 -0.932239 H -0.112167 0.429120 -1.675177 C 0.731476 2.207882 -1.320564 H 0.681845 2.379647 -2.408209 H 0.426066 3.150609 -0.866524 H 1.711628 1.861122 -1.012809 Methanol-30water-NPT-pos-1_02837 FINAL SINGLE POINT ENERGY -115.605089381475 Magnitude (Debye) : 1.85419 O -0.170509 1.140585 -0.931566 H -0.129561 0.460675 -1.679864 C 0.731294 2.208842 -1.325100 H 0.669404 2.391843 -2.407514 H 0.449867 3.175438 -0.875401 H 1.720544 1.872814 -1.017857 Methanol-30water-NPT-pos-1_02838 FINAL SINGLE POINT ENERGY -115.606634235460 Magnitude (Debye) : 1.85734 O -0.170858 1.144936 -0.931879 H -0.144725 0.498262 -1.674879 C 0.730645 2.209467 -1.329743 H 0.657563 2.399240 -2.402623 H 0.474045 3.194672 -0.881367 H 1.732866 1.888854 -1.024507 Methanol-30water-NPT-pos-1_02839 FINAL SINGLE POINT ENERGY -115.607081106136 Magnitude (Debye) : 1.85724 O -0.171345 1.150090 -0.932784 H -0.157414 0.535724 -1.666460 C 0.729732 2.210067 -1.334215 H 0.646536 2.401745 -2.395878 H 0.497900 3.205671 -0.884924 H 1.746348 1.908565 -1.033614 Methanol-30water-NPT-pos-1_02840 FINAL SINGLE POINT ENERGY -115.606618108051 Magnitude (Debye) : 1.85505 O -0.171946 1.156526 -0.933732 H -0.167617 0.565270 -1.663258 C 0.728813 2.210858 -1.338238 H 0.636367 2.399770 -2.390457 H 0.520351 3.207434 -0.886220 H 1.758803 1.930914 -1.045826 Methanol-30water-NPT-pos-1_02841 FINAL SINGLE POINT ENERGY -115.606744765726 Magnitude (Debye) : 1.85206 O -0.172634 1.164544 -0.934280 H -0.175480 0.581153 -1.671979 C 0.728138 2.211950 -1.341616 H 0.626974 2.394060 -2.389339 H 0.540040 3.200768 -0.885012 H 1.768644 1.954455 -1.061451 Methanol-30water-NPT-pos-1_02842 FINAL SINGLE POINT ENERGY -115.607231445117 Magnitude (Debye) : 1.84860 O -0.173397 1.174007 -0.934427 H -0.181051 0.583755 -1.691979 C 0.727899 2.213346 -1.344329 H 0.618241 2.385483 -2.394092 H 0.555492 3.188130 -0.880722 H 1.775229 1.977397 -1.080401 Methanol-30water-NPT-pos-1_02843 FINAL SINGLE POINT ENERGY -115.606516981034 Magnitude (Debye) : 1.84384 O -0.174252 1.184396 -0.934593 H -0.184100 0.578901 -1.715617 C 0.728195 2.214971 -1.346580 H 0.610118 2.374896 -2.404120 H 0.565338 3.173124 -0.872606 H 1.778933 1.997770 -1.102207 Methanol-30water-NPT-pos-1_02844 FINAL SINGLE POINT ENERGY -115.604793811854 Magnitude (Debye) : 1.83674 O -0.175231 1.195102 -0.935274 H -0.184278 0.573415 -1.733806 C 0.729015 2.216730 -1.348734 H 0.602641 2.363191 -2.416919 H 0.568581 3.159546 -0.860091 H 1.780965 2.013688 -1.126097 Methanol-30water-NPT-pos-1_02845 FINAL SINGLE POINT ENERGY -115.603657046843 Magnitude (Debye) : 1.82698 O -0.176362 1.205644 -0.936795 H -0.181377 0.572082 -1.740099 C 0.730268 2.218590 -1.351185 H 0.595878 2.351414 -2.429157 H 0.564904 3.150101 -0.843286 H 1.782907 2.023640 -1.151100 Methanol-30water-NPT-pos-1_02846 FINAL SINGLE POINT ENERGY -115.604103375677 Magnitude (Debye) : 1.81505 O -0.177663 1.215732 -0.939254 H -0.175471 0.576876 -1.731836 C 0.731819 2.220649 -1.354209 H 0.589834 2.340810 -2.437923 H 0.554899 3.145404 -0.823413 H 1.786089 2.026732 -1.176178 Methanol-30water-NPT-pos-1_02847 FINAL SINGLE POINT ENERGY -115.605618137034 Magnitude (Debye) : 1.80194 O -0.179138 1.225277 -0.942521 H -0.166901 0.586929 -1.710197 C 0.733544 2.223124 -1.357880 H 0.584400 2.332756 -2.441592 H 0.540096 3.143989 -0.802817 H 1.791007 2.022824 -1.200323 Methanol-30water-NPT-pos-1_02848 FINAL SINGLE POINT ENERGY -115.606675047951 Magnitude (Debye) : 1.78918 O -0.180788 1.234402 -0.946253 H -0.156099 0.598433 -1.680112 C 0.735369 2.226276 -1.362080 H 0.579359 2.328625 -2.440195 H 0.522735 3.143307 -0.784404 H 1.797065 2.012498 -1.222635 Methanol-30water-NPT-pos-1_02849 FINAL SINGLE POINT ENERGY -115.606406377149 Magnitude (Debye) : 1.77913 O -0.182626 1.243416 -0.949936 H -0.143302 0.604881 -1.649520 C 0.737284 2.230306 -1.366559 H 0.574415 2.329635 -2.435333 H 0.505363 3.140998 -0.770861 H 1.802775 1.996915 -1.242362 Methanol-30water-NPT-pos-1_02850 FINAL SINGLE POINT ENERGY -115.605901566177 Magnitude (Debye) : 1.77425 O -0.184686 1.252670 -0.953065 H -0.128314 0.599209 -1.626421 C 0.739321 2.235288 -1.371022 H 0.569249 2.336728 -2.429679 H 0.490410 3.135783 -0.763980 H 1.806289 1.977596 -1.258924 Methanol-30water-NPT-pos-1_02851 FINAL SINGLE POINT ENERGY -115.606203721082 Magnitude (Debye) : 1.77509 O -0.187011 1.262261 -0.955458 H -0.110726 0.578505 -1.613748 C 0.741518 2.241132 -1.375217 H 0.563610 2.350437 -2.426073 H 0.479826 3.127853 -0.764263 H 1.806001 1.956193 -1.271936 Methanol-30water-NPT-pos-1_02852 FINAL SINGLE POINT ENERGY -115.606216762557 Magnitude (Debye) : 1.77932 O -0.189609 1.271849 -0.957383 H -0.090571 0.546963 -1.607244 C 0.743874 2.247588 -1.379035 H 0.557439 2.370772 -2.426412 H 0.474847 3.118898 -0.770778 H 1.801018 1.934292 -1.281234 Methanol-30water-NPT-pos-1_02853 FINAL SINGLE POINT ENERGY -115.605053246194 Magnitude (Debye) : 1.78339 O -0.192438 1.280850 -0.959320 H -0.068605 0.512986 -1.599410 C 0.746331 2.254291 -1.382568 H 0.551003 2.397117 -2.430808 H 0.475902 3.111852 -0.781283 H 1.791429 1.913251 -1.286891 Methanol-30water-NPT-pos-1_02854 FINAL SINGLE POINT ENERGY -115.603600902955 Magnitude (Debye) : 1.78502 O -0.195423 1.288755 -0.961672 H -0.046016 0.484532 -1.584173 C 0.748754 2.260850 -1.386085 H 0.544901 2.428228 -2.437573 H 0.482732 3.110236 -0.792705 H 1.778357 1.894084 -1.289212 Methanol-30water-NPT-pos-1_02855 FINAL SINGLE POINT ENERGY -115.603316223347 Magnitude (Debye) : 1.78391 O -0.198487 1.295280 -0.964666 H -0.024045 0.466832 -1.558549 C 0.750944 2.266964 -1.389915 H 0.539934 2.462355 -2.444006 H 0.494745 3.116954 -0.802055 H 1.763787 1.877407 -1.288690 Methanol-30water-NPT-pos-1_02856 FINAL SINGLE POINT ENERGY -115.604847321491 Magnitude (Debye) : 1.78102 O -0.201564 1.300406 -0.968368 H -0.003663 0.461910 -1.522500 C 0.752653 2.272535 -1.394279 H 0.536881 2.497498 -2.447477 H 0.511483 3.132852 -0.807504 H 1.750141 1.863489 -1.285958 Methanol-30water-NPT-pos-1_02857 FINAL SINGLE POINT ENERGY -115.607290414145 Magnitude (Debye) : 1.77786 O -0.204620 1.304372 -0.972700 H 0.014777 0.468388 -1.478471 C 0.753639 2.277703 -1.399189 H 0.536303 2.531705 -2.446297 H 0.532831 3.155959 -0.808960 H 1.739630 1.852419 -1.281740 Methanol-30water-NPT-pos-1_02858 FINAL SINGLE POINT ENERGY -115.608835007590 Magnitude (Debye) : 1.77610 O -0.207671 1.307676 -0.977463 H 0.031958 0.481129 -1.430942 C 0.753757 2.282770 -1.404429 H 0.538420 2.563343 -2.440198 H 0.558796 3.182081 -0.807733 H 1.733588 1.844344 -1.276848 Methanol-30water-NPT-pos-1_02859 FINAL SINGLE POINT ENERGY -115.608647154426 Magnitude (Debye) : 1.77733 O -0.210808 1.311013 -0.982375 H 0.049831 0.491648 -1.385531 C 0.753024 2.288037 -1.409619 H 0.543049 2.591311 -2.430450 H 0.589075 3.206315 -0.805596 H 1.732058 1.839624 -1.272180 Methanol-30water-NPT-pos-1_02860 FINAL SINGLE POINT ENERGY -115.607840728768 Magnitude (Debye) : 1.78248 O -0.214149 1.315057 -0.987200 H 0.070917 0.491312 -1.346899 C 0.751624 2.293680 -1.414296 H 0.549619 2.615147 -2.419647 H 0.622796 3.224492 -0.803963 H 1.733910 1.838782 -1.268687 Methanol-30water-NPT-pos-1_02861 FINAL SINGLE POINT ENERGY -115.607400168034 Magnitude (Debye) : 1.79125 O -0.217721 1.320076 -0.991902 H 0.096292 0.477322 -1.316202 C 0.749853 2.299701 -1.418011 H 0.557289 2.634957 -2.411061 H 0.658510 3.234040 -0.803443 H 1.737375 1.842259 -1.267292 Methanol-30water-NPT-pos-1_02862 FINAL SINGLE POINT ENERGY -115.606546338294 Magnitude (Debye) : 1.80261 O -0.221359 1.325770 -0.996645 H 0.124087 0.455349 -1.291083 C 0.748029 2.305949 -1.420440 H 0.565166 2.651113 -2.407541 H 0.694357 3.234326 -0.803720 H 1.740736 1.850119 -1.268787 Methanol-30water-NPT-pos-1_02863 FINAL SINGLE POINT ENERGY -115.604953867615 Magnitude (Debye) : 1.81539 O -0.224782 1.331566 -1.001636 H 0.150496 0.435106 -1.268374 C 0.746409 2.312192 -1.421490 H 0.572540 2.663846 -2.410311 H 0.728304 3.226680 -0.803606 H 1.742864 1.861830 -1.273754 Methanol-30water-NPT-pos-1_02864 FINAL SINGLE POINT ENERGY -115.603595519432 Magnitude (Debye) : 1.82851 O -0.227712 1.336970 -1.007003 H 0.171784 0.424833 -1.246075 C 0.745144 2.318190 -1.421343 H 0.578987 2.673000 -2.418354 H 0.758403 3.214096 -0.801252 H 1.743509 1.876219 -1.282514 Methanol-30water-NPT-pos-1_02865 FINAL SINGLE POINT ENERGY -115.603524036493 Magnitude (Debye) : 1.84064 O -0.229955 1.341726 -1.012788 H 0.185468 0.428965 -1.223627 C 0.744280 2.323749 -1.420399 H 0.584290 2.678175 -2.428819 H 0.783005 3.200505 -0.794568 H 1.743292 1.891591 -1.295105 Methanol-30water-NPT-pos-1_02866 FINAL SINGLE POINT ENERGY -115.604958111152 Magnitude (Debye) : 1.84983 O -0.231426 1.345838 -1.018965 H 0.190797 0.447710 -1.201528 C 0.743786 2.328762 -1.419120 H 0.588270 2.679132 -2.438178 H 0.800906 3.189563 -0.781938 H 1.743410 1.906024 -1.311286 Methanol-30water-NPT-pos-1_02867 FINAL SINGLE POINT ENERGY -115.606920217138 Magnitude (Debye) : 1.85411 O -0.232171 1.349574 -1.025462 H 0.189084 0.476860 -1.180991 C 0.743615 2.333252 -1.417855 H 0.590663 2.676185 -2.443456 H 0.811373 3.183309 -0.763049 H 1.745106 1.917777 -1.330544 Methanol-30water-NPT-pos-1_02868 FINAL SINGLE POINT ENERGY -115.607821829314 Magnitude (Debye) : 1.85288 O -0.232383 1.353460 -1.032163 H 0.183927 0.507679 -1.163682 C 0.743761 2.337361 -1.416724 H 0.591070 2.670378 -2.443091 H 0.814122 3.181477 -0.739359 H 1.749051 1.925693 -1.352114 Methanol-30water-NPT-pos-1_02869 FINAL SINGLE POINT ENERGY -115.607528312420 Magnitude (Debye) : 1.84753 O -0.232369 1.358168 -1.038938 H 0.180505 0.528573 -1.151231 C 0.744287 2.341273 -1.415604 H 0.588971 2.663466 -2.437316 H 0.809343 3.181948 -0.713768 H 1.754928 1.929427 -1.374993 Methanol-30water-NPT-pos-1_02870 FINAL SINGLE POINT ENERGY -115.607550364639 Magnitude (Debye) : 1.84032 O -0.232373 1.364151 -1.045685 H 0.182740 0.530919 -1.144417 C 0.745312 2.345116 -1.414212 H 0.583797 2.657701 -2.428035 H 0.797758 3.181932 -0.689701 H 1.761472 1.929436 -1.397976 Methanol-30water-NPT-pos-1_02871 FINAL SINGLE POINT ENERGY -115.607673435203 Magnitude (Debye) : 1.83261 O -0.232369 1.371226 -1.052370 H 0.189865 0.515843 -1.142690 C 0.746965 2.348910 -1.412228 H 0.575063 2.655456 -2.418119 H 0.780619 3.179107 -0.670120 H 1.766910 1.926735 -1.419746 Methanol-30water-NPT-pos-1_02872 FINAL SINGLE POINT ENERGY -115.606668409168 Magnitude (Debye) : 1.82374 O -0.232098 1.378661 -1.058996 H 0.197034 0.493018 -1.144772 C 0.749323 2.352580 -1.409448 H 0.562582 2.658725 -2.410195 H 0.759602 3.172322 -0.656843 H 1.769589 1.922582 -1.439022 Methanol-30water-NPT-pos-1_02873 FINAL SINGLE POINT ENERGY -115.605115523802 Magnitude (Debye) : 1.81162 O -0.231297 1.385647 -1.065564 H 0.199060 0.473348 -1.149504 C 0.752369 2.356011 -1.405896 H 0.546692 2.668652 -2.405357 H 0.736625 3.161899 -0.650208 H 1.768518 1.918182 -1.454728 Methanol-30water-NPT-pos-1_02874 FINAL SINGLE POINT ENERGY -115.604379080399 Magnitude (Debye) : 1.79442 O -0.229837 1.391607 -1.072067 H 0.192740 0.464327 -1.156135 C 0.755963 2.359097 -1.401876 H 0.528406 2.685297 -2.402590 H 0.713634 3.149587 -0.649023 H 1.763695 1.914465 -1.466128 Methanol-30water-NPT-pos-1_02875 FINAL SINGLE POINT ENERGY -115.604971573219 Magnitude (Debye) : 1.77124 O -0.227739 1.396267 -1.078495 H 0.177269 0.469016 -1.164284 C 0.759854 2.361776 -1.397888 H 0.509355 2.707733 -2.399317 H 0.692404 3.138190 -0.650840 H 1.756203 1.911951 -1.472905 Methanol-30water-NPT-pos-1_02876 FINAL SINGLE POINT ENERGY -115.606276468496 Magnitude (Debye) : 1.74223 O -0.225156 1.399658 -1.084834 H 0.154056 0.485992 -1.173913 C 0.763716 2.364049 -1.394472 H 0.491509 2.734417 -2.392640 H 0.674403 3.130778 -0.652631 H 1.748054 1.910727 -1.475150 Methanol-30water-NPT-pos-1_02877 FINAL SINGLE POINT ENERGY -115.606992689096 Magnitude (Debye) : 1.70920 O -0.222360 1.402129 -1.091058 H 0.126529 0.509072 -1.185410 C 0.767209 2.366008 -1.392021 H 0.476795 2.763616 -2.380491 H 0.660797 3.129541 -0.651832 H 1.741751 1.910552 -1.473290 Methanol-30water-NPT-pos-1_02878 FINAL SINGLE POINT ENERGY -115.606511475498 Magnitude (Debye) : 1.67614 O -0.219705 1.404321 -1.097106 H 0.099576 0.527789 -1.199686 C 0.770039 2.367845 -1.390660 H 0.466744 2.793796 -2.362309 H 0.652562 3.134786 -0.647293 H 1.739566 1.911128 -1.467936 Methanol-30water-NPT-pos-1_02879 FINAL SINGLE POINT ENERGY -115.606078401427 Magnitude (Debye) : 1.64785 O -0.217514 1.406918 -1.102900 H 0.077780 0.531283 -1.217910 C 0.772032 2.369800 -1.390216 H 0.462228 2.823910 -2.339243 H 0.650549 3.144716 -0.639507 H 1.742721 1.912431 -1.459739 Methanol-30water-NPT-pos-1_02880 FINAL SINGLE POINT ENERGY -115.606298393821 Magnitude (Debye) : 1.62734 O -0.215911 1.410152 -1.108390 H 0.062750 0.516152 -1.240585 C 0.773197 2.372065 -1.390301 H 0.463360 2.853531 -2.313959 H 0.655370 3.156153 -0.629996 H 1.750867 1.914929 -1.449300 Methanol-30water-NPT-pos-1_02881 FINAL SINGLE POINT ENERGY -115.605549930297 Magnitude (Debye) : 1.61413 O -0.214790 1.413587 -1.113613 H 0.052615 0.489922 -1.266741 C 0.773720 2.374715 -1.390430 H 0.469590 2.882782 -2.290040 H 0.667194 3.165659 -0.620396 H 1.762195 1.919476 -1.437199 Methanol-30water-NPT-pos-1_02882 FINAL SINGLE POINT ENERGY -115.603522894523 Magnitude (Debye) : 1.60500 O -0.213960 1.416506 -1.118673 H 0.044443 0.464890 -1.294381 C 0.773902 2.377712 -1.390155 H 0.480002 2.911992 -2.270996 H 0.685590 3.170478 -0.611781 H 1.774140 1.926959 -1.424085 Methanol-30water-NPT-pos-1_02883 FINAL SINGLE POINT ENERGY -115.601989623593 Magnitude (Debye) : 1.59681 O -0.213272 1.418358 -1.123694 H 0.036241 0.451077 -1.321505 C 0.774053 2.380977 -1.389185 H 0.493712 2.941125 -2.259082 H 0.709508 3.169051 -0.604403 H 1.784270 1.937878 -1.410758 Methanol-30water-NPT-pos-1_02884 FINAL SINGLE POINT ENERGY -115.602353280223 Magnitude (Debye) : 1.58900 O -0.212641 1.418918 -1.128776 H 0.027337 0.453679 -1.346731 C 0.774412 2.384467 -1.387451 H 0.510142 2.969271 -2.254485 H 0.737350 3.161171 -0.597689 H 1.790981 1.952058 -1.398172 Methanol-30water-NPT-pos-1_02885 FINAL SINGLE POINT ENERGY -115.604297622479 Magnitude (Debye) : 1.58390 O -0.212037 1.418292 -1.133982 H 0.018188 0.472878 -1.369572 C 0.775116 2.388195 -1.385092 H 0.528979 2.994651 -2.255396 H 0.767126 3.147891 -0.590405 H 1.793861 1.968552 -1.387390 Methanol-30water-NPT-pos-1_02886 FINAL SINGLE POINT ENERGY -115.606087438381 Magnitude (Debye) : 1.58578 O -0.211485 1.416903 -1.139305 H 0.010238 0.503794 -1.390708 C 0.776204 2.392213 -1.382373 H 0.549891 3.015163 -2.258873 H 0.796680 3.131206 -0.580935 H 1.793713 1.985716 -1.379490 Methanol-30water-NPT-pos-1_02887 FINAL SINGLE POINT ENERGY -115.606257111241 Magnitude (Debye) : 1.59890 O -0.211063 1.415478 -1.144642 H 0.005859 0.536604 -1.412320 C 0.777647 2.396560 -1.379563 H 0.572251 3.029123 -2.261927 H 0.823936 3.113487 -0.567746 H 1.792271 2.001448 -1.375432 Methanol-30water-NPT-pos-1_02888 FINAL SINGLE POINT ENERGY -115.605707227265 Magnitude (Debye) : 1.62481 O -0.210877 1.414870 -1.149805 H 0.007841 0.559090 -1.437783 C 0.779394 2.401241 -1.376826 H 0.595023 3.035833 -2.262373 H 0.847116 3.096744 -0.550011 H 1.791595 2.013586 -1.375918 Methanol-30water-NPT-pos-1_02889 FINAL SINGLE POINT ENERGY -115.606313504204 Magnitude (Debye) : 1.66098 O -0.210970 1.415598 -1.154645 H 0.017810 0.563864 -1.469564 C 0.781430 2.406197 -1.374152 H 0.616813 3.035840 -2.259320 H 0.864878 3.082010 -0.528150 H 1.793268 2.020384 -1.381255 Methanol-30water-NPT-pos-1_02890 FINAL SINGLE POINT ENERGY -115.607036274378 Magnitude (Debye) : 1.70181 O -0.211216 1.417452 -1.159219 H 0.034584 0.554653 -1.506487 C 0.783817 2.411282 -1.371338 H 0.636044 3.030922 -2.253318 H 0.876400 3.069199 -0.503940 H 1.797688 2.020921 -1.391250 Methanol-30water-NPT-pos-1_02891 FINAL SINGLE POINT ENERGY -115.606207870223 Magnitude (Debye) : 1.74016 O -0.211363 1.419730 -1.163777 H 0.054740 0.542598 -1.544098 C 0.786700 2.416255 -1.368052 H 0.651186 3.023803 -2.246155 H 0.881425 3.057495 -0.480058 H 1.803851 2.015281 -1.405199 Methanol-30water-NPT-pos-1_02892 FINAL SINGLE POINT ENERGY -115.604746272284 Magnitude (Debye) : 1.76997 O -0.211155 1.421765 -1.168594 H 0.074561 0.538215 -1.577516 C 0.790258 2.420817 -1.363954 H 0.660992 3.017551 -2.240189 H 0.880284 3.045990 -0.459289 H 1.809759 2.004440 -1.421980 Methanol-30water-NPT-pos-1_02893 FINAL SINGLE POINT ENERGY -115.604560689090 Magnitude (Debye) : 1.78880 O -0.210406 1.423166 -1.173866 H 0.091267 0.547566 -1.603363 C 0.794633 2.424681 -1.358841 H 0.664714 3.014711 -2.237235 H 0.873834 3.034203 -0.443740 H 1.813170 1.989962 -1.440212 Methanol-30water-NPT-pos-1_02894 FINAL SINGLE POINT ENERGY -115.606290381754 Magnitude (Debye) : 1.79818 O -0.209028 1.423850 -1.179672 H 0.103451 0.571828 -1.620412 C 0.799866 2.427643 -1.352769 H 0.662244 3.016502 -2.237460 H 0.863346 3.022379 -0.434288 H 1.812323 1.973632 -1.458460 Methanol-30water-NPT-pos-1_02895 FINAL SINGLE POINT ENERGY -115.608578502793 Magnitude (Debye) : 1.80218 O -0.207050 1.424029 -1.185947 H 0.111316 0.607458 -1.629862 C 0.805871 2.429618 -1.346074 H 0.654146 3.022581 -2.239071 H 0.850351 3.011538 -0.430318 H 1.806426 1.957143 -1.475419 Methanol-30water-NPT-pos-1_02896 FINAL SINGLE POINT ENERGY -115.609273198225 Magnitude (Debye) : 1.80555 O -0.204631 1.424195 -1.192462 H 0.116950 0.646259 -1.635603 C 0.812428 2.430614 -1.339291 H 0.641561 3.031501 -2.239055 H 0.836463 3.003277 -0.429866 H 1.795889 1.941845 -1.490055 Methanol-30water-NPT-pos-1_02897 FINAL SINGLE POINT ENERGY -115.608155428156 Magnitude (Debye) : 1.81183 O -0.202050 1.425028 -1.198837 H 0.124120 0.676754 -1.643740 C 0.819209 2.430706 -1.332983 H 0.626019 3.041483 -2.234418 H 0.823208 2.999293 -0.430243 H 1.782338 1.928577 -1.501694 Methanol-30water-NPT-pos-1_02898 FINAL SINGLE POINT ENERGY -115.607475292118 Magnitude (Debye) : 1.82169 O -0.199581 1.427057 -1.204711 H 0.136263 0.689490 -1.659690 C 0.825817 2.430022 -1.327567 H 0.609195 3.051069 -2.223192 H 0.811907 3.000678 -0.429104 H 1.768407 1.917611 -1.510043 Methanol-30water-NPT-pos-1_02899 FINAL SINGLE POINT ENERGY -115.607521339545 Magnitude (Debye) : 1.83309 O -0.197281 1.430208 -1.210027 H 0.153175 0.684274 -1.683643 C 0.831838 2.428736 -1.323196 H 0.592693 3.059490 -2.204949 H 0.803643 3.007265 -0.425478 H 1.757231 1.908770 -1.515129 Methanol-30water-NPT-pos-1_02900 FINAL SINGLE POINT ENERGY -115.606411027519 Magnitude (Debye) : 1.84193 O -0.194961 1.433827 -1.215060 H 0.170672 0.669922 -1.710174 C 0.836918 2.427053 -1.319742 H 0.577860 3.066820 -2.180886 H 0.799295 3.017468 -0.420087 H 1.751676 1.901753 -1.517175 Methanol-30water-NPT-pos-1_02901 FINAL SINGLE POINT ENERGY -115.604310369797 Magnitude (Debye) : 1.84358 O -0.192381 1.437167 -1.220164 H 0.183797 0.656942 -1.732601 C 0.840843 2.425163 -1.316888 H 0.565658 3.073942 -2.153598 H 0.799536 3.028754 -0.414728 H 1.753439 1.896590 -1.516425 Methanol-30water-NPT-pos-1_02902 FINAL SINGLE POINT ENERGY -115.602999847317 Magnitude (Debye) : 1.83464 O -0.189392 1.439703 -1.225577 H 0.189244 0.652520 -1.746272 C 0.843595 2.423189 -1.314270 H 0.556652 3.082284 -2.126521 H 0.804761 3.038417 -0.411240 H 1.762466 1.893938 -1.513020 Methanol-30water-NPT-pos-1_02903 FINAL SINGLE POINT ENERGY -115.603562623129 Magnitude (Debye) : 1.81387 O -0.185975 1.441215 -1.231372 H 0.185964 0.659355 -1.749444 C 0.845342 2.421182 -1.311607 H 0.551135 3.093293 -2.103076 H 0.814989 3.044267 -0.410651 H 1.777011 1.894990 -1.507029 Methanol-30water-NPT-pos-1_02904 FINAL SINGLE POINT ENERGY -115.605370776893 Magnitude (Debye) : 1.78301 O -0.182233 1.441785 -1.237456 H 0.175152 0.675648 -1.743346 C 0.846365 2.419170 -1.308785 H 0.549356 3.107722 -2.085702 H 0.829809 3.045043 -0.412770 H 1.794311 1.901015 -1.498600 Methanol-30water-NPT-pos-1_02905 FINAL SINGLE POINT ENERGY -115.606588312101 Magnitude (Debye) : 1.74760 O -0.178395 1.441799 -1.243563 H 0.160190 0.695041 -1.732220 C 0.846959 2.417215 -1.305888 H 0.551706 3.125086 -2.075187 H 0.848398 3.040564 -0.416169 H 1.811482 1.912822 -1.488134 Methanol-30water-NPT-pos-1_02906 FINAL SINGLE POINT ENERGY -115.606432267044 Magnitude (Debye) : 1.71607 O -0.174784 1.441893 -1.249276 H 0.146133 0.707423 -1.722733 C 0.847371 2.415438 -1.303161 H 0.558684 3.143638 -2.070660 H 0.869600 3.031609 -0.418521 H 1.826250 1.930387 -1.476362 Methanol-30water-NPT-pos-1_02907 FINAL SINGLE POINT ENERGY -115.606576199263 Magnitude (Debye) : 1.69648 O -0.171690 1.442668 -1.254208 H 0.137633 0.703290 -1.721068 C 0.847766 2.413995 -1.300908 H 0.570649 3.160926 -2.070164 H 0.892027 3.019524 -0.417253 H 1.837407 1.952726 -1.464308 Methanol-30water-NPT-pos-1_02908 FINAL SINGLE POINT ENERGY -115.607501614537 Magnitude (Debye) : 1.69287 O -0.169181 1.444213 -1.258283 H 0.135822 0.681270 -1.728161 C 0.848238 2.413048 -1.299365 H 0.587545 3.174571 -2.071422 H 0.914158 3.005625 -0.410448 H 1.844969 1.977990 -1.453170 Methanol-30water-NPT-pos-1_02909 FINAL SINGLE POINT ENERGY -115.607252538103 Magnitude (Debye) : 1.70321 O -0.167081 1.446000 -1.261794 H 0.138015 0.649824 -1.738975 C 0.848827 2.412756 -1.298615 H 0.608742 3.182938 -2.072475 H 0.934415 2.990644 -0.397663 H 1.850041 2.003732 -1.444161 Methanol-30water-NPT-pos-1_02910 FINAL SINGLE POINT ENERGY -115.605601405102 Magnitude (Debye) : 1.71999 O -0.165153 1.447320 -1.265138 H 0.140619 0.620469 -1.746980 C 0.849568 2.413260 -1.298550 H 0.633013 3.185530 -2.072108 H 0.951257 2.974574 -0.380215 H 1.854384 2.027322 -1.438327 Methanol-30water-NPT-pos-1_02911 FINAL SINGLE POINT ENERGY -115.604262459972 Magnitude (Debye) : 1.73432 O -0.163235 1.447664 -1.268605 H 0.141227 0.601831 -1.747690 C 0.850528 2.414639 -1.298913 H 0.658643 3.183117 -2.070060 H 0.963333 2.956945 -0.360747 H 1.859701 2.046393 -1.436370 Methanol-30water-NPT-pos-1_02912 FINAL SINGLE POINT ENERGY -115.604510113488 Magnitude (Debye) : 1.73997 O -0.161258 1.446830 -1.272330 H 0.139016 0.597881 -1.739451 C 0.851843 2.416855 -1.299374 H 0.683628 3.177616 -2.067034 H 0.969681 2.937328 -0.342317 H 1.866868 2.059226 -1.438512 Methanol-30water-NPT-pos-1_02913 FINAL SINGLE POINT ENERGY -115.606000720768 Magnitude (Debye) : 1.73572 O -0.159239 1.444927 -1.276307 H 0.134660 0.607800 -1.723245 C 0.853716 2.419728 -1.299621 H 0.705954 3.171695 -2.064458 H 0.969905 2.915754 -0.327468 H 1.875500 2.064966 -1.444471 Methanol-30water-NPT-pos-1_02914 FINAL SINGLE POINT ENERGY -115.607164390794 Magnitude (Debye) : 1.72602 O -0.157288 1.442375 -1.280386 H 0.130329 0.625857 -1.702517 C 0.856373 2.422966 -1.299447 H 0.723892 3.168057 -2.063904 H 0.964254 2.892933 -0.317542 H 1.884062 2.063614 -1.453542 Methanol-30water-NPT-pos-1_02915 FINAL SINGLE POINT ENERGY -115.606977064987 Magnitude (Debye) : 1.71928 O -0.155599 1.439872 -1.284291 H 0.129585 0.641812 -1.682755 C 0.859988 2.426231 -1.298821 H 0.736256 3.168553 -2.066275 H 0.953597 2.870254 -0.312354 H 1.890451 2.055878 -1.464757 Methanol-30water-NPT-pos-1_02916 FINAL SINGLE POINT ENERGY -115.606746259545 Magnitude (Debye) : 1.72288 O -0.154394 1.438166 -1.287727 H 0.136284 0.644437 -1.669540 C 0.864622 2.429207 -1.297922 H 0.742526 3.173513 -2.071159 H 0.939279 2.849589 -0.310291 H 1.892701 2.042948 -1.477054 Methanol-30water-NPT-pos-1_02917 FINAL SINGLE POINT ENERGY -115.607557474704 Magnitude (Debye) : 1.73917 O -0.153756 1.437561 -1.290604 H 0.151933 0.629296 -1.664835 C 0.870194 2.431639 -1.297085 H 0.742823 3.181730 -2.076808 H 0.922910 2.832903 -0.308916 H 1.889561 2.026259 -1.489418 Methanol-30water-NPT-pos-1_02918 FINAL SINGLE POINT ENERGY -115.607680582901 Magnitude (Debye) : 1.76503 O -0.153530 1.437660 -1.293133 H 0.174001 0.602904 -1.665478 C 0.876487 2.433348 -1.296667 H 0.737788 3.191098 -2.080779 H 0.906140 2.821751 -0.306025 H 1.880863 2.007267 -1.500997 Methanol-30water-NPT-pos-1_02919 FINAL SINGLE POINT ENERGY -115.606246859720 Magnitude (Debye) : 1.79374 O -0.153424 1.437747 -1.295642 H 0.197713 0.576937 -1.666313 C 0.883173 2.434256 -1.296903 H 0.728405 3.199451 -2.080823 H 0.890527 2.816835 -0.300782 H 1.867660 1.987254 -1.511206 Methanol-30water-NPT-pos-1_02920 FINAL SINGLE POINT ENERGY -115.604657647264 Magnitude (Debye) : 1.81821 O -0.153175 1.437244 -1.298384 H 0.218665 0.561041 -1.663416 C 0.889846 2.434383 -1.297810 H 0.715839 3.205209 -2.075559 H 0.877495 2.817826 -0.294217 H 1.852110 1.967193 -1.519788 Methanol-30water-NPT-pos-1_02921 FINAL SINGLE POINT ENERGY -115.604397553484 Magnitude (Debye) : 1.83398 O -0.152617 1.435873 -1.301485 H 0.234025 0.560188 -1.654973 C 0.896072 2.433819 -1.299209 H 0.701277 3.207706 -2.064808 H 0.868330 2.823563 -0.288728 H 1.837059 1.947727 -1.526798 Methanol-30water-NPT-pos-1_02922 FINAL SINGLE POINT ENERGY -115.605575724162 Magnitude (Debye) : 1.84016 O -0.151703 1.433664 -1.304951 H 0.242878 0.574447 -1.641085 C 0.901461 2.432667 -1.300812 H 0.685800 3.207266 -2.049637 H 0.864118 2.832469 -0.286911 H 1.825329 1.929328 -1.532501 Methanol-30water-NPT-pos-1_02923 FINAL SINGLE POINT ENERGY -115.606846477022 Magnitude (Debye) : 1.83900 O -0.150528 1.430943 -1.308677 H 0.246504 0.598965 -1.623589 C 0.905746 2.430984 -1.302340 H 0.670286 3.205068 -2.032166 H 0.865625 2.842985 -0.290460 H 1.818897 1.912599 -1.537204 Methanol-30water-NPT-pos-1_02924 FINAL SINGLE POINT ENERGY -115.606679773272 Magnitude (Debye) : 1.83476 O -0.149336 1.428320 -1.312450 H 0.248597 0.624049 -1.605900 C 0.908826 2.428744 -1.303596 H 0.655385 3.202787 -2.015130 H 0.873204 2.853859 -0.299540 H 1.818326 1.898526 -1.541098 Methanol-30water-NPT-pos-1_02925 FINAL SINGLE POINT ENERGY -115.605739397811 Magnitude (Debye) : 1.83156 O -0.148473 1.426543 -1.315992 H 0.254417 0.637460 -1.592095 C 0.910746 2.425843 -1.304524 H 0.641608 3.201994 -2.001218 H 0.886748 2.864297 -0.312698 H 1.822744 1.888477 -1.544233 Methanol-30water-NPT-pos-1_02926 FINAL SINGLE POINT ENERGY -115.605947622037 Magnitude (Debye) : 1.83155 O -0.148168 1.426061 -1.319113 H 0.267429 0.631358 -1.584467 C 0.911634 2.422155 -1.305219 H 0.629494 3.203476 -1.992341 H 0.905724 2.873947 -0.327267 H 1.830359 1.883873 -1.546609 Methanol-30water-NPT-pos-1_02927 FINAL SINGLE POINT ENERGY -115.606370201558 Magnitude (Debye) : 1.83503 O -0.148307 1.426623 -1.321833 H 0.285691 0.608897 -1.581569 C 0.911622 2.417619 -1.305894 H 0.619748 3.206827 -1.989153 H 0.929265 2.882738 -0.340194 H 1.839188 1.885750 -1.548336 Methanol-30water-NPT-pos-1_02928 FINAL SINGLE POINT ENERGY -115.605438309160 Magnitude (Debye) : 1.84048 O -0.148512 1.427500 -1.324306 H 0.303197 0.581036 -1.579738 C 0.910807 2.412315 -1.306794 H 0.613209 3.210585 -1.991071 H 0.956253 2.890557 -0.349113 H 1.847665 1.894403 -1.549762 Methanol-30water-NPT-pos-1_02929 FINAL SINGLE POINT ENERGY -115.604055539527 Magnitude (Debye) : 1.84471 O -0.148406 1.427989 -1.326667 H 0.314054 0.558553 -1.575790 C 0.909257 2.406483 -1.308095 H 0.610635 3.212813 -1.996688 H 0.985337 2.896892 -0.353235 H 1.854970 1.909229 -1.551502 Methanol-30water-NPT-pos-1_02930 FINAL SINGLE POINT ENERGY -115.603849462177 Magnitude (Debye) : 1.84394 O -0.147753 1.427664 -1.328973 H 0.314756 0.548023 -1.568054 C 0.907037 2.400485 -1.309844 H 0.612445 3.211793 -2.004329 H 1.014899 2.900722 -0.353515 H 1.861072 1.928783 -1.554383 Methanol-30water-NPT-pos-1_02931 FINAL SINGLE POINT ENERGY -115.605251783110 Magnitude (Debye) : 1.83512 O -0.146499 1.426406 -1.331216 H 0.304566 0.551186 -1.556293 C 0.904257 2.394730 -1.311980 H 0.618530 3.206549 -2.012528 H 1.043082 2.900768 -0.352033 H 1.866503 1.951018 -1.559302 Methanol-30water-NPT-pos-1_02932 FINAL SINGLE POINT ENERGY -115.607133194680 Magnitude (Debye) : 1.81739 O -0.144770 1.424399 -1.333331 H 0.285475 0.564942 -1.541502 C 0.901098 2.389581 -1.314392 H 0.628191 3.197116 -2.020333 H 1.067958 2.895944 -0.350997 H 1.871945 1.973640 -1.567057 Methanol-30water-NPT-pos-1_02933 FINAL SINGLE POINT ENERGY -115.607731127873 Magnitude (Debye) : 1.79339 O -0.142875 1.422124 -1.335202 H 0.262096 0.581245 -1.525781 C 0.897822 2.385274 -1.316978 H 0.640186 3.184579 -2.027466 H 1.087782 2.885741 -0.351922 H 1.877753 1.994468 -1.578152 Methanol-30water-NPT-pos-1_02934 FINAL SINGLE POINT ENERGY -115.606963167402 Magnitude (Debye) : 1.76896 O -0.141245 1.420275 -1.336671 H 0.240714 0.588443 -1.511878 C 0.894754 2.381867 -1.319680 H 0.652890 3.170868 -2.034276 H 1.101258 2.870407 -0.355189 H 1.883634 2.011701 -1.592663 Methanol-30water-NPT-pos-1_02935 FINAL SINGLE POINT ENERGY -115.606709367102 Magnitude (Debye) : 1.75006 O -0.140237 1.419393 -1.337619 H 0.226309 0.577068 -1.501823 C 0.892226 2.379230 -1.322506 H 0.664538 3.158334 -2.041484 H 1.107740 2.850952 -0.359966 H 1.888633 2.024027 -1.610190 Methanol-30water-NPT-pos-1_02936 FINAL SINGLE POINT ENERGY -115.606874602311 Magnitude (Debye) : 1.73954 O -0.139921 1.419378 -1.338054 H 0.219123 0.547835 -1.495471 C 0.890521 2.377108 -1.325552 H 0.673516 3.149132 -2.049728 H 1.107330 2.828995 -0.364429 H 1.891453 2.030645 -1.629940 Methanol-30water-NPT-pos-1_02937 FINAL SINGLE POINT ENERGY -115.605770085106 Magnitude (Debye) : 1.73611 O -0.140107 1.419518 -1.338096 H 0.215393 0.511365 -1.490961 C 0.889818 2.375218 -1.329003 H 0.678616 3.144600 -2.059038 H 1.100813 2.806479 -0.366297 H 1.890880 2.031226 -1.650882 Methanol-30water-NPT-pos-1_02938 FINAL SINGLE POINT ENERGY -115.603921558381 Magnitude (Debye) : 1.73571 O -0.140573 1.419008 -1.337880 H 0.210999 0.480064 -1.486393 C 0.890170 2.373343 -1.333084 H 0.679191 3.144897 -2.068529 H 1.089433 2.785233 -0.363693 H 1.886162 2.025862 -1.671915 Methanol-30water-NPT-pos-1_02939 FINAL SINGLE POINT ENERGY -115.603192887989 Magnitude (Debye) : 1.73407 O -0.141191 1.417305 -1.337514 H 0.203511 0.462565 -1.480672 C 0.891514 2.371391 -1.337973 H 0.675160 3.149097 -2.076522 H 1.074587 2.766517 -0.356112 H 1.877220 2.014988 -1.692034 Methanol-30water-NPT-pos-1_02940 FINAL SINGLE POINT ENERGY -115.604437971161 Magnitude (Debye) : 1.72857 O -0.141940 1.414211 -1.337072 H 0.192427 0.462394 -1.473539 C 0.893695 2.369391 -1.343710 H 0.666919 3.155639 -2.081050 H 1.057619 2.750783 -0.344948 H 1.864710 1.999305 -1.710462 Methanol-30water-NPT-pos-1_02941 FINAL SINGLE POINT ENERGY -115.606750639677 Magnitude (Debye) : 1.71926 O -0.142909 1.409870 -1.336601 H 0.178988 0.477909 -1.465470 C 0.896484 2.367450 -1.350166 H 0.655202 3.162867 -2.080465 H 1.039807 2.737805 -0.333163 H 1.849928 1.979681 -1.726744 Methanol-30water-NPT-pos-1_02942 FINAL SINGLE POINT ENERGY -115.608145720058 Magnitude (Debye) : 1.70959 O -0.144286 1.404765 -1.336108 H 0.166115 0.502087 -1.457634 C 0.899604 2.365677 -1.357085 H 0.640938 3.169461 -2.073896 H 1.022458 2.727040 -0.324235 H 1.834558 1.957094 -1.740759 Methanol-30water-NPT-pos-1_02943 FINAL SINGLE POINT ENERGY -115.607669108128 Magnitude (Debye) : 1.70538 O -0.146351 1.399682 -1.335555 H 0.158170 0.523018 -1.451787 C 0.902749 2.364110 -1.364154 H 0.625117 3.174683 -2.061478 H 1.006971 2.717970 -0.321014 H 1.820282 1.932621 -1.752640 Methanol-30water-NPT-pos-1_02944 FINAL SINGLE POINT ENERGY -115.607033097474 Magnitude (Debye) : 1.71129 O -0.149382 1.395420 -1.334878 H 0.159546 0.528218 -1.449679 C 0.905632 2.362666 -1.371076 H 0.608654 3.178466 -2.044351 H 0.994785 2.710305 -0.324915 H 1.808342 1.907492 -1.762615 Methanol-30water-NPT-pos-1_02945 FINAL SINGLE POINT ENERGY -115.607288072720 Magnitude (Debye) : 1.72802 O -0.153464 1.392231 -1.334062 H 0.171669 0.513643 -1.451902 C 0.908021 2.361135 -1.377624 H 0.592285 3.181353 -2.024488 H 0.987287 2.704064 -0.335559 H 1.799256 1.883163 -1.770877 Methanol-30water-NPT-pos-1_02946 FINAL SINGLE POINT ENERGY -115.606434363089 Magnitude (Debye) : 1.75288 O -0.158383 1.389595 -1.333178 H 0.191452 0.487483 -1.457408 C 0.909754 2.359218 -1.383691 H 0.576544 3.184256 -2.004334 H 0.985678 2.699548 -0.350829 H 1.792817 1.861271 -1.777551 Methanol-30water-NPT-pos-1_02947 FINAL SINGLE POINT ENERGY -115.603861542441 Magnitude (Debye) : 1.78163 O -0.163757 1.386693 -1.332333 H 0.213545 0.462780 -1.464404 C 0.910723 2.356609 -1.389292 H 0.561839 3.188033 -1.986308 H 0.990851 2.697225 -0.367360 H 1.788361 1.843458 -1.782786 Methanol-30water-NPT-pos-1_02948 FINAL SINGLE POINT ENERGY -115.601570573148 Magnitude (Debye) : 1.81028 O -0.169215 1.382906 -1.331620 H 0.233091 0.449702 -1.471328 C 0.910838 2.353090 -1.394529 H 0.548610 3.193007 -1.972286 H 1.003264 2.697488 -0.381518 H 1.785148 1.831079 -1.786880 Methanol-30water-NPT-pos-1_02949 FINAL SINGLE POINT ENERGY -115.601458590567 Magnitude (Debye) : 1.83597 O -0.174463 1.377965 -1.331099 H 0.246916 0.453167 -1.477207 C 0.910005 2.348615 -1.399502 H 0.537451 3.198669 -1.963264 H 1.022828 2.700320 -0.390743 H 1.782684 1.824934 -1.790386 Methanol-30water-NPT-pos-1_02950 FINAL SINGLE POINT ENERGY -115.603510579664 Magnitude (Debye) : 1.85721 O -0.179317 1.371953 -1.330791 H 0.253873 0.472886 -1.481742 C 0.908128 2.343337 -1.404215 H 0.529091 3.203757 -1.959332 H 1.048785 2.705007 -0.394648 H 1.780874 1.825105 -1.794123 Methanol-30water-NPT-pos-1_02951 FINAL SINGLE POINT ENERGY -115.605850807921 Magnitude (Debye) : 1.87415 O -0.183728 1.365275 -1.330671 H 0.255146 0.503490 -1.485432 C 0.905142 2.337560 -1.408537 H 0.524210 3.206680 -1.959909 H 1.079654 2.710132 -0.395107 H 1.779966 1.830964 -1.799079 Methanol-30water-NPT-pos-1_02952 FINAL SINGLE POINT ENERGY -115.606486988374 Magnitude (Debye) : 1.88868 O -0.187813 1.358628 -1.330640 H 0.254534 0.534720 -1.489721 C 0.901045 2.331638 -1.412253 H 0.523203 3.206043 -1.964088 H 1.113333 2.713913 -0.395291 H 1.780304 1.841336 -1.806250 Methanol-30water-NPT-pos-1_02953 FINAL SINGLE POINT ENERGY -115.605932521495 Magnitude (Debye) : 1.90348 O -0.191812 1.352845 -1.330543 H 0.257624 0.553808 -1.496781 C 0.895927 2.325866 -1.415148 H 0.525985 3.201097 -1.970948 H 1.147372 2.714681 -0.398314 H 1.781979 1.854788 -1.816412 Methanol-30water-NPT-pos-1_02954 FINAL SINGLE POINT ENERGY -115.606228397857 Magnitude (Debye) : 1.92015 O -0.195873 1.348453 -1.330243 H 0.268222 0.552406 -1.508268 C 0.889980 2.320403 -1.417092 H 0.531903 3.191982 -1.979778 H 1.179351 2.711282 -0.406211 H 1.784524 1.869915 -1.829950 Methanol-30water-NPT-pos-1_02955 FINAL SINGLE POINT ENERGY -115.606510096335 Magnitude (Debye) : 1.93769 O -0.199799 1.345271 -1.329732 H 0.284338 0.533172 -1.523741 C 0.883481 2.315257 -1.418092 H 0.539787 3.179738 -1.990166 H 1.207220 2.703300 -0.419433 H 1.786835 1.885495 -1.846759 Methanol-30water-NPT-pos-1_02956 FINAL SINGLE POINT ENERGY -115.604983727157 Magnitude (Debye) : 1.95262 O -0.203129 1.342612 -1.329122 H 0.299519 0.506676 -1.540906 C 0.876746 2.310311 -1.418301 H 0.548116 3.166069 -2.001938 H 1.229578 2.691112 -0.436761 H 1.787385 1.900487 -1.866303 Methanol-30water-NPT-pos-1_02957 FINAL SINGLE POINT ENERGY -115.602435245981 Magnitude (Debye) : 1.96072 O -0.205436 1.339781 -1.328559 H 0.307427 0.483570 -1.557207 C 0.870074 2.305401 -1.418022 H 0.555279 3.152891 -2.014944 H 1.245827 2.675825 -0.455526 H 1.784637 1.913926 -1.887765 Methanol-30water-NPT-pos-1_02958 FINAL SINGLE POINT ENERGY -115.600853168477 Magnitude (Debye) : 1.95907 O -0.206476 1.336330 -1.328157 H 0.304279 0.470669 -1.570811 C 0.863692 2.300394 -1.417677 H 0.559845 3.141789 -2.028756 H 1.256177 2.659053 -0.472149 H 1.777473 1.924859 -1.910233 Methanol-30water-NPT-pos-1_02959 FINAL SINGLE POINT ENERGY -115.601376132091 Magnitude (Debye) : 1.94651 O -0.206217 1.332088 -1.327988 H 0.289152 0.470451 -1.580854 C 0.857741 2.295251 -1.417737 H 0.560776 3.133593 -2.042412 H 1.261409 2.642534 -0.483054 H 1.765467 1.932352 -1.932833 Methanol-30water-NPT-pos-1_02960 FINAL SINGLE POINT ENERGY -115.603561487309 Magnitude (Debye) : 1.92371 O -0.204821 1.327150 -1.328063 H 0.263782 0.481204 -1.587563 C 0.852294 2.290047 -1.418618 H 0.557500 3.128294 -2.054388 H 1.262402 2.627638 -0.485855 H 1.748980 1.935571 -1.954812 Methanol-30water-NPT-pos-1_02961 FINAL SINGLE POINT ENERGY -115.605645920773 Magnitude (Debye) : 1.89336 O -0.202637 1.321877 -1.328302 H 0.232439 0.496886 -1.592501 C 0.847394 2.284949 -1.420560 H 0.549878 3.125271 -2.062851 H 1.259653 2.614963 -0.480344 H 1.729083 1.933894 -1.975566 Methanol-30water-NPT-pos-1_02962 FINAL SINGLE POINT ENERGY -115.606376867336 Magnitude (Debye) : 1.86023 O -0.200155 1.316863 -1.328518 H 0.201358 0.507578 -1.598653 C 0.843073 2.280152 -1.423575 H 0.538110 3.123689 -2.066081 H 1.253117 2.604263 -0.468659 H 1.707380 1.927034 -1.994647 Methanol-30water-NPT-pos-1_02963 FINAL SINGLE POINT ENERGY -115.606849267171 Magnitude (Debye) : 1.82968 O -0.197862 1.312716 -1.328483 H 0.176524 0.503082 -1.609434 C 0.839349 2.275819 -1.427482 H 0.522635 3.122852 -2.062890 H 1.242511 2.594747 -0.454461 H 1.685723 1.915148 -2.011746 Methanol-30water-NPT-pos-1_02964 FINAL SINGLE POINT ENERGY -115.607824461804 Magnitude (Debye) : 1.80497 O -0.196009 1.309589 -1.328088 H 0.160152 0.480310 -1.626150 C 0.836211 2.272020 -1.432002 H 0.504056 3.122418 -2.052891 H 1.227795 2.585518 -0.441666 H 1.665875 1.898928 -2.026620 Methanol-30water-NPT-pos-1_02965 FINAL SINGLE POINT ENERGY -115.607693823004 Magnitude (Debye) : 1.78556 O -0.194556 1.306976 -1.327449 H 0.149902 0.446594 -1.646523 C 0.833619 2.268717 -1.436848 H 0.483077 3.122449 -2.036577 H 1.209520 2.575916 -0.433366 H 1.649178 1.879641 -2.038993 Methanol-30water-NPT-pos-1_02966 FINAL SINGLE POINT ENERGY -115.605910281610 Magnitude (Debye) : 1.76834 O -0.193362 1.304084 -1.326806 H 0.141976 0.413831 -1.666445 C 0.831512 2.265783 -1.441801 H 0.460460 3.123337 -2.015223 H 1.188919 2.565696 -0.431191 H 1.636353 1.859082 -2.048502 Methanol-30water-NPT-pos-1_02967 FINAL SINGLE POINT ENERGY -115.604033515323 Magnitude (Debye) : 1.75081 O -0.192346 1.300257 -1.326388 H 0.133699 0.391833 -1.682295 C 0.829819 2.263051 -1.446745 H 0.437012 3.125589 -1.990640 H 1.167806 2.555066 -0.435079 H 1.627520 1.839397 -2.054754 Methanol-30water-NPT-pos-1_02968 FINAL SINGLE POINT ENERGY -115.603630189275 Magnitude (Debye) : 1.73293 O -0.191510 1.295134 -1.326350 H 0.124034 0.385905 -1.691941 C 0.828447 2.260365 -1.451672 H 0.413624 3.129518 -1.964829 H 1.148355 2.544609 -0.443363 H 1.622390 1.822794 -2.057494 Methanol-30water-NPT-pos-1_02969 FINAL SINGLE POINT ENERGY -115.604889595561 Magnitude (Debye) : 1.71666 O -0.190925 1.288668 -1.326765 H 0.113336 0.396588 -1.694990 C 0.827276 2.257632 -1.456653 H 0.391317 3.134955 -1.939652 H 1.132787 2.535125 -0.453212 H 1.620538 1.811181 -2.056816 Methanol-30water-NPT-pos-1_02970 FINAL SINGLE POINT ENERGY -115.606501741982 Magnitude (Debye) : 1.70518 O -0.190714 1.281132 -1.327590 H 0.103252 0.419494 -1.692994 C 0.826151 2.254838 -1.461760 H 0.371254 3.141146 -1.916621 H 1.122997 2.527373 -0.461487 H 1.621633 1.805858 -2.053290 Methanol-30water-NPT-pos-1_02971 FINAL SINGLE POINT ENERGY -115.606778590345 Magnitude (Debye) : 1.70237 O -0.191046 1.273132 -1.328648 H 0.096797 0.445100 -1.689657 C 0.824896 2.252049 -1.466975 H 0.354638 3.146903 -1.896857 H 1.120169 2.521780 -0.465884 H 1.625561 1.807351 -2.047961 Methanol-30water-NPT-pos-1_02972 FINAL SINGLE POINT ENERGY -115.606094741020 Magnitude (Debye) : 1.71138 O -0.192111 1.265495 -1.329655 H 0.097938 0.460559 -1.690225 C 0.823351 2.249384 -1.472113 H 0.342515 3.150978 -1.881167 H 1.124509 2.518223 -0.465887 H 1.632373 1.815449 -2.042194 Methanol-30water-NPT-pos-1_02973 FINAL SINGLE POINT ENERGY -115.606535494493 Magnitude (Debye) : 1.73265 O -0.193986 1.258833 -1.330397 H 0.109536 0.456617 -1.698584 C 0.821411 2.246961 -1.476833 H 0.335542 3.152445 -1.870134 H 1.135220 2.516046 -0.462907 H 1.642086 1.829402 -2.037391 Methanol-30water-NPT-pos-1_02974 FINAL SINGLE POINT ENERGY -115.607265487096 Magnitude (Debye) : 1.76322 O -0.196474 1.253048 -1.330955 H 0.130556 0.435500 -1.713637 C 0.819059 2.244845 -1.480728 H 0.333816 3.151009 -1.864191 H 1.150742 2.514298 -0.459541 H 1.654370 1.848209 -2.034667 Methanol-30water-NPT-pos-1_02975 FINAL SINGLE POINT ENERGY -115.606200416230 Magnitude (Debye) : 1.79734 O -0.199137 1.247491 -1.331671 H 0.156421 0.408481 -1.730123 C 0.816383 2.243015 -1.483439 H 0.336803 3.147131 -1.863638 H 1.169109 2.512071 -0.458485 H 1.668285 1.870838 -2.034628 Methanol-30water-NPT-pos-1_02976 FINAL SINGLE POINT ENERGY -115.604091981566 Magnitude (Debye) : 1.82885 O -0.201499 1.241511 -1.332904 H 0.181950 0.387093 -1.742567 C 0.813566 2.241387 -1.484743 H 0.343421 3.141926 -1.868621 H 1.188302 2.508748 -0.461666 H 1.682254 1.896279 -2.037337 Methanol-30water-NPT-pos-1_02977 FINAL SINGLE POINT ENERGY -115.602976524569 Magnitude (Debye) : 1.85383 O -0.203175 1.234740 -1.334901 H 0.203260 0.378505 -1.747506 C 0.810850 2.239852 -1.484590 H 0.352262 3.136792 -1.879021 H 1.206513 2.504127 -0.469775 H 1.694316 1.923443 -2.042470 Methanol-30water-NPT-pos-1_02978 FINAL SINGLE POINT ENERGY -115.603807729295 Magnitude (Debye) : 1.87146 O -0.203916 1.227115 -1.337779 H 0.218275 0.384974 -1.743773 C 0.808466 2.238347 -1.483105 H 0.361919 3.132850 -1.894299 H 1.222344 2.498440 -0.482126 H 1.702571 1.951030 -2.049558 Methanol-30water-NPT-pos-1_02979 FINAL SINGLE POINT ENERGY -115.605703454219 Magnitude (Debye) : 1.88359 O -0.203621 1.218851 -1.341518 H 0.226911 0.404162 -1.732338 C 0.806573 2.236889 -1.480573 H 0.371269 3.130441 -1.913328 H 1.234944 2.492302 -0.496751 H 1.705611 1.977472 -2.058189 Methanol-30water-NPT-pos-1_02980 FINAL SINGLE POINT ENERGY -115.606584981697 Magnitude (Debye) : 1.89363 O -0.202365 1.210437 -1.345962 H 0.231445 0.429160 -1.716290 C 0.805215 2.235580 -1.477404 H 0.379585 3.128984 -1.934373 H 1.244075 2.486611 -0.510713 H 1.702823 2.001012 -2.068124 Methanol-30water-NPT-pos-1_02981 FINAL SINGLE POINT ENERGY -115.605410426402 Magnitude (Debye) : 1.90502 O -0.200405 1.202599 -1.350815 H 0.236696 0.449012 -1.700560 C 0.804316 2.234570 -1.474060 H 0.386429 3.127285 -1.955260 H 1.250003 2.482357 -0.520756 H 1.694494 2.019870 -2.079285 Methanol-30water-NPT-pos-1_02982 FINAL SINGLE POINT ENERGY -115.604190297341 Magnitude (Debye) : 1.91904 O -0.198075 1.196078 -1.355747 H 0.248389 0.452364 -1.690166 C 0.803724 2.233994 -1.470955 H 0.391456 3.124102 -1.973718 H 1.253192 2.480358 -0.524261 H 1.681716 2.032459 -2.091657 Methanol-30water-NPT-pos-1_02983 FINAL SINGLE POINT ENERGY -115.604555699213 Magnitude (Debye) : 1.93364 O -0.195500 1.191147 -1.360609 H 0.268699 0.435165 -1.686726 C 0.803273 2.233926 -1.468356 H 0.394248 3.118678 -1.987773 H 1.253886 2.480986 -0.520227 H 1.666118 2.037609 -2.105122 Methanol-30water-NPT-pos-1_02984 FINAL SINGLE POINT ENERGY -115.604634563436 Magnitude (Debye) : 1.94389 O -0.192437 1.187387 -1.365521 H 0.293602 0.404286 -1.687188 C 0.802851 2.234364 -1.466333 H 0.394257 3.111056 -1.996071 H 1.251867 2.484029 -0.509740 H 1.649496 2.034765 -2.119290 Methanol-30water-NPT-pos-1_02985 FINAL SINGLE POINT ENERGY -115.603394387209 Magnitude (Debye) : 1.94382 O -0.188483 1.184077 -1.370699 H 0.316174 0.371422 -1.686856 C 0.802424 2.235225 -1.464803 H 0.390850 3.102106 -1.998068 H 1.246583 2.488779 -0.495577 H 1.633416 2.024110 -2.133365 Methanol-30water-NPT-pos-1_02986 FINAL SINGLE POINT ENERGY -115.602297682101 Magnitude (Debye) : 1.92948 O -0.183347 1.180620 -1.376285 H 0.330756 0.346205 -1.682272 C 0.802037 2.236368 -1.463610 H 0.383437 3.093324 -1.994050 H 1.237525 2.494281 -0.481199 H 1.618932 2.006631 -2.146125 Methanol-30water-NPT-pos-1_02987 FINAL SINGLE POINT ENERGY -115.602926451942 Magnitude (Debye) : 1.90082 O -0.176942 1.176688 -1.382311 H 0.334489 0.333858 -1.671902 C 0.801777 2.237614 -1.462618 H 0.371643 3.086402 -1.984949 H 1.224581 2.499595 -0.469685 H 1.606518 1.984076 -2.156051 Methanol-30water-NPT-pos-1_02988 FINAL SINGLE POINT ENERGY -115.605334653165 Magnitude (Debye) : 1.86143 O -0.169393 1.172228 -1.388708 H 0.327438 0.335067 -1.655921 C 0.801732 2.238788 -1.461772 H 0.355513 3.082677 -1.972017 H 1.208210 2.503999 -0.462985 H 1.596233 1.958799 -2.161620 Methanol-30water-NPT-pos-1_02989 FINAL SINGLE POINT ENERGY -115.607830441435 Magnitude (Debye) : 1.81730 O -0.161021 1.167467 -1.395319 H 0.312601 0.345921 -1.635999 C 0.801933 2.239756 -1.461121 H 0.335683 3.082629 -1.956459 H 1.189454 2.507109 -0.461538 H 1.588034 1.933495 -2.161679 Methanol-30water-NPT-pos-1_02990 FINAL SINGLE POINT ENERGY -115.608364404832 Magnitude (Debye) : 1.77523 O -0.152335 1.162922 -1.401905 H 0.295832 0.357730 -1.615073 C 0.802314 2.240453 -1.460802 H 0.313439 3.085647 -1.939221 H 1.169829 2.508927 -0.464234 H 1.582096 1.910841 -2.155760 Methanol-30water-NPT-pos-1_02991 FINAL SINGLE POINT ENERGY -115.607295650813 Magnitude (Debye) : 1.74048 O -0.143934 1.159295 -1.408196 H 0.284531 0.358735 -1.596490 C 0.802707 2.240873 -1.460992 H 0.290585 3.090220 -1.920992 H 1.151120 2.509792 -0.468694 H 1.579012 1.893157 -2.144264 Methanol-30water-NPT-pos-1_02992 FINAL SINGLE POINT ENERGY -115.606884790031 Magnitude (Debye) : 1.71486 O -0.136261 1.157043 -1.414012 H 0.283701 0.340875 -1.582081 C 0.802869 2.241043 -1.461829 H 0.269118 3.094452 -1.902397 H 1.135071 2.510231 -0.471970 H 1.579819 1.882149 -2.128430 Methanol-30water-NPT-pos-1_02993 FINAL SINGLE POINT ENERGY -115.606629960021 Magnitude (Debye) : 1.69681 O -0.129353 1.155905 -1.419350 H 0.292149 0.307429 -1.570851 C 0.802560 2.241002 -1.463322 H 0.250835 3.096666 -1.884181 H 1.123007 2.510695 -0.471580 H 1.585819 1.878824 -2.110090 Methanol-30water-NPT-pos-1_02994 FINAL SINGLE POINT ENERGY -115.605058042609 Magnitude (Debye) : 1.68238 O -0.122958 1.155074 -1.424312 H 0.304330 0.270352 -1.560380 C 0.801623 2.240787 -1.465305 H 0.236984 3.095889 -1.867313 H 1.115517 2.511301 -0.466522 H 1.598168 1.883559 -2.091228 Methanol-30water-NPT-pos-1_02995 FINAL SINGLE POINT ENERGY -115.603166470260 Magnitude (Debye) : 1.66718 O -0.116805 1.153753 -1.428998 H 0.314851 0.241524 -1.548816 C 0.800050 2.240423 -1.467455 H 0.228070 3.092116 -1.852948 H 1.112357 2.511732 -0.457669 H 1.617322 1.896316 -2.073455 Methanol-30water-NPT-pos-1_02996 FINAL SINGLE POINT ENERGY -115.602704482673 Magnitude (Debye) : 1.64881 O -0.110730 1.151451 -1.433470 H 0.320570 0.228177 -1.535421 C 0.798019 2.239910 -1.469382 H 0.223820 3.086313 -1.842308 H 1.112618 2.511382 -0.447296 H 1.642508 1.916837 -2.057598 Methanol-30water-NPT-pos-1_02997 FINAL SINGLE POINT ENERGY -115.604181902650 Magnitude (Debye) : 1.62749 O -0.104685 1.148016 -1.437769 H 0.320792 0.232324 -1.520321 C 0.795872 2.239216 -1.470734 H 0.223327 3.080143 -1.836494 H 1.115020 2.509619 -0.438103 H 1.671556 1.944682 -2.043636 Methanol-30water-NPT-pos-1_02998 FINAL SINGLE POINT ENERGY -115.606476263661 Magnitude (Debye) : 1.60602 O -0.098731 1.143626 -1.441915 H 0.317116 0.251022 -1.504175 C 0.794038 2.238305 -1.471265 H 0.225369 3.075433 -1.836282 H 1.118200 2.506033 -0.432302 H 1.701272 1.979063 -2.031016 Methanol-30water-NPT-pos-1_02999 FINAL SINGLE POINT ENERGY -115.607682804426 Magnitude (Debye) : 1.58990 O -0.093045 1.138790 -1.445919 H 0.313411 0.276296 -1.487903 C 0.792919 2.237198 -1.470869 H 0.228859 3.073496 -1.841890 H 1.120928 2.500592 -0.431036 H 1.728181 2.018651 -2.019127 Methanol-30water-NPT-pos-1_03000 FINAL SINGLE POINT ENERGY -115.607292765344 Magnitude (Debye) : 1.58587 O -0.087904 1.134276 -1.449786 H 0.315375 0.296039 -1.472325 C 0.792784 2.236004 -1.469579 H 0.233220 3.074559 -1.852795 H 1.122263 2.493685 -0.434114 H 1.749344 2.061499 -2.007681 Methanol-30water-NPT-pos-1_03001 FINAL SINGLE POINT ENERGY -115.607171727507 Magnitude (Debye) : 1.59807 O -0.083546 1.130782 -1.453539 H 0.328152 0.299226 -1.457749 C 0.793709 2.234913 -1.467553 H 0.238462 3.077641 -1.867719 H 1.121655 2.486106 -0.440008 H 1.762956 2.105166 -1.996903 Methanol-30water-NPT-pos-1_03002 FINAL SINGLE POINT ENERGY -115.607568648678 Magnitude (Debye) : 1.62509 O -0.079925 1.128388 -1.457218 H 0.352198 0.284541 -1.443969 C 0.795586 2.234152 -1.465037 H 0.244919 3.080965 -1.884820 H 1.118974 2.478958 -0.446122 H 1.768659 2.146953 -1.987530 Methanol-30water-NPT-pos-1_03003 FINAL SINGLE POINT ENERGY -115.606444823975 Magnitude (Debye) : 1.65973 O -0.076657 1.126499 -1.460848 H 0.382399 0.261447 -1.430909 C 0.798173 2.233925 -1.462301 H 0.252827 3.082674 -1.902046 H 1.114424 2.473463 -0.449419 H 1.767557 2.184198 -1.980668 Methanol-30water-NPT-pos-1_03004 FINAL SINGLE POINT ENERGY -115.603962453660 Magnitude (Debye) : 1.69203 O -0.073258 1.124366 -1.464427 H 0.411859 0.241950 -1.418964 C 0.801161 2.234382 -1.459558 H 0.262003 3.081501 -1.917509 H 1.108326 2.470683 -0.447403 H 1.761940 2.214532 -1.977541 Methanol-30water-NPT-pos-1_03005 FINAL SINGLE POINT ENERGY -115.602279775966 Magnitude (Debye) : 1.71397 O -0.069345 1.121485 -1.467943 H 0.435238 0.234351 -1.408754 C 0.804260 2.235605 -1.456901 H 0.271711 3.077143 -1.929773 H 1.100897 2.471238 -0.439141 H 1.754704 2.236090 -1.979134 Methanol-30water-NPT-pos-1_03006 FINAL SINGLE POINT ENERGY -115.602761478404 Magnitude (Debye) : 1.72228 O -0.064701 1.117683 -1.471386 H 0.449821 0.241887 -1.400793 C 0.807269 2.237607 -1.454274 H 0.280733 3.070309 -1.938033 H 1.092150 2.475144 -0.425774 H 1.748531 2.247620 -1.985794 Methanol-30water-NPT-pos-1_03007 FINAL SINGLE POINT ENERGY -115.604953594499 Magnitude (Debye) : 1.71865 O -0.059286 1.113094 -1.474758 H 0.455705 0.263034 -1.395255 C 0.810113 2.240331 -1.451527 H 0.287591 3.062517 -1.942161 H 1.082034 2.481874 -0.410134 H 1.745071 2.248533 -1.996920 Methanol-30water-NPT-pos-1_03008 FINAL SINGLE POINT ENERGY -115.607005604570 Magnitude (Debye) : 1.70895 O -0.053252 1.108155 -1.478078 H 0.455978 0.291648 -1.391805 C 0.812832 2.243656 -1.448513 H 0.290880 3.055672 -1.942608 H 1.070655 2.490575 -0.395707 H 1.744485 2.238924 -2.010879 Methanol-30water-NPT-pos-1_03009 FINAL SINGLE POINT ENERGY -115.607581949605 Magnitude (Debye) : 1.70103 O -0.046942 1.103567 -1.481383 H 0.456638 0.317377 -1.389493 C 0.815531 2.247415 -1.445174 H 0.289664 3.051504 -1.940142 H 1.058443 2.500319 -0.385520 H 1.745582 2.219606 -2.025269 Methanol-30water-NPT-pos-1_03010 FINAL SINGLE POINT ENERGY -115.607937098856 Magnitude (Debye) : 1.70093 O -0.040782 1.100093 -1.484712 H 0.464686 0.328856 -1.387004 C 0.818292 2.251419 -1.441581 H 0.283820 3.050990 -1.935523 H 1.046180 2.510312 -0.381356 H 1.746454 2.192115 -2.037428 Methanol-30water-NPT-pos-1_03011 FINAL SINGLE POINT ENERGY -115.609308385364 Magnitude (Debye) : 1.71017 O -0.034984 1.098088 -1.488052 H 0.483314 0.321104 -1.383583 C 0.821115 2.255476 -1.437933 H 0.274175 3.054002 -1.929247 H 1.034930 2.520028 -0.383365 H 1.745254 2.158634 -2.045015 Methanol-30water-NPT-pos-1_03012 FINAL SINGLE POINT ENERGY -115.609855114928 Magnitude (Debye) : 1.72594 O -0.029353 1.097223 -1.491302 H 0.508738 0.299893 -1.379813 C 0.823894 2.259406 -1.434524 H 0.262364 3.059390 -1.921531 H 1.025900 2.529271 -0.390059 H 1.740837 2.121803 -2.046460 Methanol-30water-NPT-pos-1_03013 FINAL SINGLE POINT ENERGY -115.608261252922 Magnitude (Debye) : 1.74248 O -0.023489 1.096822 -1.494310 H 0.533472 0.276376 -1.377088 C 0.826435 2.263049 -1.431677 H 0.250436 3.065455 -1.912495 H 1.020271 2.538133 -0.398670 H 1.733153 2.084436 -2.041240 Methanol-30water-NPT-pos-1_03014 FINAL SINGLE POINT ENERGY -115.605931931600 Magnitude (Debye) : 1.75343 O -0.017085 1.096310 -1.496951 H 0.551120 0.259962 -1.376623 C 0.828504 2.266273 -1.429667 H 0.240391 3.070564 -1.902411 H 1.018989 2.546845 -0.405921 H 1.723365 2.049214 -2.029952 Methanol-30water-NPT-pos-1_03015 FINAL SINGLE POINT ENERGY -115.604712431850 Magnitude (Debye) : 1.75426 O -0.010040 1.095376 -1.499151 H 0.558311 0.255687 -1.379021 C 0.829879 2.268983 -1.428617 H 0.233783 3.073616 -1.891847 H 1.022542 2.555506 -0.409144 H 1.713706 2.018407 -2.014172 Methanol-30water-NPT-pos-1_03016 FINAL SINGLE POINT ENERGY -115.605091455493 Magnitude (Debye) : 1.74342 O -0.002461 1.093977 -1.500888 H 0.554848 0.264181 -1.384218 C 0.830414 2.271121 -1.428434 H 0.231466 3.074307 -1.881698 H 1.030781 2.563808 -0.407325 H 1.707016 1.993704 -1.996100 Methanol-30water-NPT-pos-1_03017 FINAL SINGLE POINT ENERGY -115.605973009900 Magnitude (Debye) : 1.72263 O 0.005359 1.092333 -1.502187 H 0.543595 0.281850 -1.391494 C 0.830093 2.272656 -1.428823 H 0.233496 3.073185 -1.873121 H 1.042885 2.570961 -0.401451 H 1.705990 1.976235 -1.977999 Methanol-30water-NPT-pos-1_03018 FINAL SINGLE POINT ENERGY -115.605860314270 Magnitude (Debye) : 1.69645 O 0.012967 1.090926 -1.503115 H 0.530292 0.300949 -1.399530 C 0.829069 2.273551 -1.429388 H 0.239218 3.071506 -1.867392 H 1.057488 2.575880 -0.393934 H 1.712289 1.966755 -1.961595 Methanol-30water-NPT-pos-1_03019 FINAL SINGLE POINT ENERGY -115.605093520169 Magnitude (Debye) : 1.67072 O 0.019831 1.090398 -1.503762 H 0.522280 0.311145 -1.406720 C 0.827660 2.273726 -1.429759 H 0.247529 3.070858 -1.865680 H 1.072935 2.577539 -0.387545 H 1.725895 1.965838 -1.947708 Methanol-30water-NPT-pos-1_03020 FINAL SINGLE POINT ENERGY -115.605434367797 Magnitude (Debye) : 1.65072 O 0.025581 1.091210 -1.504193 H 0.524767 0.304997 -1.411968 C 0.826290 2.273082 -1.429684 H 0.257312 3.072569 -1.868754 H 1.087544 2.575283 -0.384459 H 1.745074 1.973884 -1.936300 Methanol-30water-NPT-pos-1_03021 FINAL SINGLE POINT ENERGY -115.606357150040 Magnitude (Debye) : 1.63991 O 0.030248 1.093238 -1.504409 H 0.536877 0.284225 -1.415378 C 0.825392 2.271557 -1.429069 H 0.267873 3.077072 -1.876680 H 1.099834 2.569008 -0.385692 H 1.766967 1.990916 -1.926864 Methanol-30water-NPT-pos-1_03022 FINAL SINGLE POINT ENERGY -115.606075195545 Magnitude (Debye) : 1.63861 O 0.034194 1.095866 -1.504378 H 0.552760 0.258262 -1.417920 C 0.825318 2.269194 -1.427980 H 0.279160 3.083609 -1.888673 H 1.108684 2.559211 -0.390891 H 1.788439 2.016324 -1.918860 Methanol-30water-NPT-pos-1_03023 FINAL SINGLE POINT ENERGY -115.604791192239 Magnitude (Debye) : 1.64365 O 0.037819 1.098423 -1.504094 H 0.566060 0.237264 -1.420549 C 0.826289 2.266167 -1.426619 H 0.291592 3.090470 -1.903214 H 1.113433 2.546937 -0.398386 H 1.806839 2.048744 -1.912012 Methanol-30water-NPT-pos-1_03024 FINAL SINGLE POINT ENERGY -115.603997260223 Magnitude (Debye) : 1.65002 O 0.041399 1.100441 -1.503597 H 0.572551 0.227860 -1.423772 C 0.828400 2.262750 -1.425274 H 0.305643 3.095626 -1.918386 H 1.113895 2.533618 -0.405515 H 1.820471 2.086106 -1.906391 Methanol-30water-NPT-pos-1_03025 FINAL SINGLE POINT ENERGY -115.604612250582 Magnitude (Debye) : 1.65296 O 0.045050 1.101714 -1.502974 H 0.570669 0.232397 -1.427634 C 0.831644 2.259260 -1.424233 H 0.321401 3.097411 -1.932282 H 1.110273 2.520822 -0.409261 H 1.828800 2.125822 -1.902346 Methanol-30water-NPT-pos-1_03026 FINAL SINGLE POINT ENERGY -115.606225665011 Magnitude (Debye) : 1.64953 O 0.048737 1.102285 -1.502338 H 0.561415 0.249177 -1.431813 C 0.835957 2.256009 -1.423701 H 0.338299 3.095014 -1.943356 H 1.102958 2.509932 -0.407233 H 1.832433 2.165057 -1.900343 Methanol-30water-NPT-pos-1_03027 FINAL SINGLE POINT ENERGY -115.607378126653 Magnitude (Debye) : 1.63991 O 0.052277 1.102451 -1.501817 H 0.548286 0.272498 -1.435673 C 0.841245 2.253258 -1.423701 H 0.355066 3.088716 -1.950666 H 1.092325 2.501852 -0.398668 H 1.832898 2.201008 -1.900773 Methanol-30water-NPT-pos-1_03028 FINAL SINGLE POINT ENERGY -115.607029093159 Magnitude (Debye) : 1.62765 O 0.055369 1.102739 -1.501536 H 0.536875 0.293090 -1.438351 C 0.847412 2.251190 -1.424051 H 0.369864 3.079872 -1.953984 H 1.078680 2.496891 -0.384897 H 1.832247 2.231164 -1.903782 Methanol-30water-NPT-pos-1_03029 FINAL SINGLE POINT ENERGY -115.606176127122 Magnitude (Debye) : 1.61768 O 0.057702 1.103718 -1.501601 H 0.532990 0.301065 -1.438974 C 0.854363 2.249885 -1.424407 H 0.380613 3.070611 -1.953750 H 1.062409 2.494862 -0.368912 H 1.832523 2.253520 -1.909146 Methanol-30water-NPT-pos-1_03030 FINAL SINGLE POINT ENERGY -115.606068494183 Magnitude (Debye) : 1.61342 O 0.059182 1.105613 -1.502065 H 0.538938 0.292182 -1.437106 C 0.861993 2.249338 -1.424382 H 0.385481 3.063223 -1.950811 H 1.044197 2.495320 -0.354306 H 1.835209 2.266722 -1.916219 Methanol-30water-NPT-pos-1_03031 FINAL SINGLE POINT ENERGY -115.605845221719 Magnitude (Debye) : 1.61540 O 0.060061 1.108078 -1.502927 H 0.551523 0.271404 -1.433012 C 0.870179 2.249497 -1.423671 H 0.383467 3.059363 -1.945999 H 1.025131 2.497781 -0.344171 H 1.840833 2.270151 -1.923974 Methanol-30water-NPT-pos-1_03032 FINAL SINGLE POINT ENERGY -115.604772999623 Magnitude (Debye) : 1.62176 O 0.060770 1.110478 -1.504145 H 0.564649 0.248600 -1.427396 C 0.878754 2.250331 -1.422155 H 0.374866 3.059400 -1.939738 H 1.006649 2.501870 -0.340343 H 1.848898 2.263934 -1.931138 Methanol-30water-NPT-pos-1_03033 FINAL SINGLE POINT ENERGY -115.603741619803 Magnitude (Debye) : 1.62994 O 0.061688 1.112269 -1.505679 H 0.572936 0.232485 -1.420982 C 0.887493 2.251847 -1.419922 H 0.361357 3.062312 -1.931956 H 0.990369 2.507378 -0.343027 H 1.858151 2.248897 -1.936400 Methanol-30water-NPT-pos-1_03034 FINAL SINGLE POINT ENERGY -115.603800336842 Magnitude (Debye) : 1.63792 O 0.063049 1.113160 -1.507493 H 0.573289 0.228076 -1.414275 C 0.896125 2.254065 -1.417232 H 0.345634 3.066175 -1.922338 H 0.977895 2.514268 -0.350756 H 1.867046 2.226455 -1.938642 Methanol-30water-NPT-pos-1_03035 FINAL SINGLE POINT ENERGY -115.605110144153 Magnitude (Debye) : 1.64434 O 0.064929 1.113125 -1.509559 H 0.565096 0.236471 -1.407485 C 0.904363 2.256966 -1.414447 H 0.330743 3.068942 -1.910732 H 0.970609 2.522630 -0.360677 H 1.874233 2.198447 -1.937125 Methanol-30water-NPT-pos-1_03036 FINAL SINGLE POINT ENERGY -115.606833960517 Magnitude (Debye) : 1.64866 O 0.067248 1.112393 -1.511860 H 0.550142 0.254979 -1.400444 C 0.911938 2.260451 -1.411925 H 0.319423 3.069147 -1.897462 H 0.969521 2.532556 -0.369244 H 1.878928 2.166939 -1.931606 Methanol-30water-NPT-pos-1_03037 FINAL SINGLE POINT ENERGY -115.607658130338 Magnitude (Debye) : 1.65148 O 0.069781 1.111446 -1.514389 H 0.532465 0.277103 -1.392482 C 0.918630 2.264334 -1.409913 H 0.313606 3.066328 -1.883446 H 0.975157 2.543919 -0.373332 H 1.881093 2.134023 -1.922365 Methanol-30water-NPT-pos-1_03038 FINAL SINGLE POINT ENERGY -115.607307063433 Magnitude (Debye) : 1.65405 O 0.072195 1.110956 -1.517156 H 0.517655 0.293444 -1.382354 C 0.924291 2.268359 -1.408443 H 0.314150 3.061195 -1.870148 H 0.987509 2.556123 -0.371430 H 1.881414 2.101645 -1.910137 Methanol-30water-NPT-pos-1_03039 FINAL SINGLE POINT ENERGY -115.606950001072 Magnitude (Debye) : 1.65699 O 0.074196 1.111524 -1.520164 H 0.510496 0.295695 -1.368667 C 0.928875 2.272218 -1.407301 H 0.320776 3.055532 -1.859417 H 1.006025 2.567999 -0.364238 H 1.881085 2.071481 -1.895962 Methanol-30water-NPT-pos-1_03040 FINAL SINGLE POINT ENERGY -115.606850726752 Magnitude (Debye) : 1.66041 O 0.075734 1.113288 -1.523352 H 0.511714 0.282763 -1.351005 C 0.932454 2.275583 -1.406096 H 0.332287 3.051811 -1.853191 H 1.029617 2.577997 -0.354258 H 1.881453 2.044893 -1.880984 Methanol-30water-NPT-pos-1_03041 FINAL SINGLE POINT ENERGY -115.605834098178 Magnitude (Debye) : 1.66462 O 0.077025 1.115857 -1.526564 H 0.517587 0.261952 -1.330630 C 0.935203 2.278149 -1.404404 H 0.347112 3.052486 -1.853076 H 1.056733 2.584581 -0.344705 H 1.883614 2.022956 -1.866255 Methanol-30water-NPT-pos-1_03042 FINAL SINGLE POINT ENERGY -115.604083159630 Magnitude (Debye) : 1.67001 O 0.078367 1.118656 -1.529603 H 0.523041 0.243378 -1.309800 C 0.937354 2.279695 -1.401917 H 0.364082 3.059032 -1.859823 H 1.085491 2.586607 -0.338400 H 1.888115 2.006488 -1.852606 Methanol-30water-NPT-pos-1_03043 FINAL SINGLE POINT ENERGY -115.603056132916 Magnitude (Debye) : 1.67668 O 0.079974 1.121251 -1.532298 H 0.524311 0.234828 -1.290690 C 0.939130 2.280143 -1.398544 H 0.383026 3.071153 -1.872917 H 1.113893 2.583554 -0.337020 H 1.894856 1.996061 -1.840613 Methanol-30water-NPT-pos-1_03044 FINAL SINGLE POINT ENERGY -115.603631111284 Magnitude (Debye) : 1.68425 O 0.081932 1.123452 -1.534543 H 0.519719 0.240109 -1.274768 C 0.940711 2.279563 -1.394432 H 0.404732 3.086705 -1.890556 H 1.140049 2.575596 -0.340748 H 1.903197 1.991943 -1.830640 Methanol-30water-NPT-pos-1_03045 FINAL SINGLE POINT ENERGY -115.605385882676 Magnitude (Debye) : 1.69165 O 0.084207 1.125314 -1.536309 H 0.509626 0.259002 -1.262521 C 0.942244 2.278123 -1.389927 H 0.430297 3.102440 -1.910091 H 1.162400 2.563552 -0.348206 H 1.912213 1.994012 -1.822910 Methanol-30water-NPT-pos-1_03046 FINAL SINGLE POINT ENERGY -115.606983321074 Magnitude (Debye) : 1.69754 O 0.086651 1.127124 -1.537659 H 0.496302 0.287305 -1.253194 C 0.943865 2.276016 -1.385488 H 0.460372 3.115107 -1.928698 H 1.179875 2.548742 -0.356686 H 1.920971 2.001687 -1.817554 Methanol-30water-NPT-pos-1_03047 FINAL SINGLE POINT ENERGY -115.607308255557 Magnitude (Debye) : 1.70122 O 0.089012 1.129386 -1.538751 H 0.483724 0.317004 -1.244562 C 0.945717 2.273405 -1.381587 H 0.494680 3.122361 -1.943977 H 1.191935 2.532736 -0.362758 H 1.928769 2.013915 -1.814624 Methanol-30water-NPT-pos-1_03048 FINAL SINGLE POINT ENERGY -115.606968028362 Magnitude (Debye) : 1.70288 O 0.090998 1.132693 -1.539815 H 0.476594 0.338179 -1.233342 C 0.947952 2.270395 -1.378586 H 0.531888 3.123301 -1.954359 H 1.198445 2.516999 -0.363312 H 1.935289 2.029228 -1.814049 Methanol-30water-NPT-pos-1_03049 FINAL SINGLE POINT ENERGY -115.607365941373 Magnitude (Debye) : 1.70303 O 0.092426 1.137385 -1.541030 H 0.477825 0.344330 -1.217083 C 0.950753 2.267032 -1.376624 H 0.569716 3.118669 -1.959327 H 1.199432 2.502565 -0.356762 H 1.940636 2.045858 -1.815567 Methanol-30water-NPT-pos-1_03050 FINAL SINGLE POINT ENERGY -115.607724810706 Magnitude (Debye) : 1.70194 O 0.093365 1.143242 -1.542386 H 0.486204 0.337485 -1.196493 C 0.954335 2.263313 -1.375569 H 0.605217 3.110771 -1.959450 H 1.194919 2.489884 -0.343789 H 1.945286 2.061902 -1.818683 Methanol-30water-NPT-pos-1_03051 FINAL SINGLE POINT ENERGY -115.606589753026 Magnitude (Debye) : 1.69925 O 0.094081 1.149613 -1.543702 H 0.497352 0.326245 -1.175192 C 0.958925 2.259207 -1.375060 H 0.635241 3.103016 -1.956166 H 1.184993 2.478937 -0.327091 H 1.949938 2.075510 -1.822676 Methanol-30water-NPT-pos-1_03052 FINAL SINGLE POINT ENERGY -115.604772233003 Magnitude (Debye) : 1.69457 O 0.094851 1.155819 -1.544772 H 0.506663 0.319587 -1.157337 C 0.964702 2.254705 -1.374657 H 0.657054 3.098914 -1.951188 H 1.170043 2.469498 -0.310337 H 1.955288 2.085084 -1.826666 Methanol-30water-NPT-pos-1_03053 FINAL SINGLE POINT ENERGY -115.604156140552 Magnitude (Debye) : 1.68845 O 0.095854 1.161388 -1.545474 H 0.511049 0.323195 -1.145901 C 0.971746 2.249889 -1.374007 H 0.668976 3.100689 -1.945639 H 1.150944 2.461375 -0.296948 H 1.961797 2.089474 -1.829718 Methanol-30water-NPT-pos-1_03054 FINAL SINGLE POINT ENERGY -115.605525725147 Magnitude (Debye) : 1.68238 O 0.097154 1.166111 -1.545794 H 0.509330 0.338684 -1.142095 C 0.980004 2.244985 -1.372955 H 0.670797 3.108197 -1.939432 H 1.129085 2.454537 -0.289227 H 1.969534 2.088110 -1.830962 Methanol-30water-NPT-pos-1_03055 FINAL SINGLE POINT ENERGY -115.607866200993 Magnitude (Debye) : 1.67818 O 0.098695 1.170035 -1.545834 H 0.502246 0.363638 -1.145178 C 0.989291 2.240344 -1.371559 H 0.663773 3.118980 -1.931395 H 1.106256 2.449148 -0.287914 H 1.978179 2.081043 -1.829717 Methanol-30water-NPT-pos-1_03056 FINAL SINGLE POINT ENERGY -115.609321316835 Magnitude (Debye) : 1.67771 O 0.100303 1.173462 -1.545813 H 0.492475 0.391654 -1.152339 C 0.999322 2.236343 -1.370021 H 0.650239 3.129374 -1.920050 H 1.084454 2.445526 -0.292095 H 1.987185 2.068869 -1.825584 Methanol-30water-NPT-pos-1_03057 FINAL SINGLE POINT ENERGY -115.609212267156 Magnitude (Debye) : 1.68254 O 0.101713 1.176889 -1.546038 H 0.484229 0.413255 -1.159056 C 1.009749 2.233279 -1.368596 H 0.633048 3.135893 -1.904441 H 1.065656 2.444065 -0.299437 H 1.996005 2.052578 -1.818496 Methanol-30water-NPT-pos-1_03058 FINAL SINGLE POINT ENERGY -115.608968633468 Magnitude (Debye) : 1.69287 O 0.102682 1.180773 -1.546782 H 0.481427 0.419706 -1.161011 C 1.020210 2.231298 -1.367496 H 0.615041 3.136226 -1.884607 H 1.051610 2.445097 -0.306781 H 2.004279 2.033385 -1.808723 Methanol-30water-NPT-pos-1_03059 FINAL SINGLE POINT ENERGY -115.609241927393 Magnitude (Debye) : 1.70634 O 0.103179 1.185152 -1.548086 H 0.484746 0.409134 -1.157224 C 1.030372 2.230377 -1.366821 H 0.598618 3.129745 -1.861686 H 1.043677 2.448715 -0.311089 H 2.011927 2.012596 -1.796822 Methanol-30water-NPT-pos-1_03060 FINAL SINGLE POINT ENERGY -115.608637931046 Magnitude (Debye) : 1.71860 O 0.103430 1.189562 -1.549718 H 0.490929 0.388139 -1.150893 C 1.039972 2.230352 -1.366497 H 0.585438 3.117640 -1.837779 H 1.042764 2.454597 -0.310492 H 2.019119 1.991505 -1.783560 Methanol-30water-NPT-pos-1_03061 FINAL SINGLE POINT ENERGY -115.606741599666 Magnitude (Debye) : 1.72598 O 0.103751 1.193373 -1.551346 H 0.495437 0.366538 -1.146724 C 1.048845 2.230953 -1.366274 H 0.576267 3.102733 -1.815637 H 1.049308 2.461915 -0.304942 H 2.026136 1.971326 -1.769799 Methanol-30water-NPT-pos-1_03062 FINAL SINGLE POINT ENERGY -115.604867593623 Magnitude (Debye) : 1.72733 O 0.104399 1.196114 -1.552699 H 0.494935 0.352149 -1.148331 C 1.056927 2.231853 -1.365776 H 0.571056 3.088884 -1.798180 H 1.063255 2.469436 -0.296085 H 2.033198 1.953146 -1.756391 Methanol-30water-NPT-pos-1_03063 FINAL SINGLE POINT ENERGY -115.604425938246 Magnitude (Debye) : 1.72378 O 0.105509 1.197591 -1.553629 H 0.488095 0.348873 -1.157343 C 1.064237 2.232730 -1.364618 H 0.569353 3.079885 -1.787841 H 1.084017 2.475783 -0.286503 H 2.040333 1.937888 -1.744121 Methanol-30water-NPT-pos-1_03064 FINAL SINGLE POINT ENERGY -115.605589232002 Magnitude (Debye) : 1.71746 O 0.107097 1.197892 -1.554107 H 0.475587 0.356416 -1.173365 C 1.070818 2.233350 -1.362519 H 0.570977 3.078099 -1.785889 H 1.110473 2.479730 -0.278805 H 2.047346 1.926266 -1.733701 Methanol-30water-NPT-pos-1_03065 FINAL SINGLE POINT ENERGY -115.607148752420 Magnitude (Debye) : 1.71111 O 0.109058 1.197393 -1.554223 H 0.459959 0.370240 -1.194079 C 1.076688 2.233628 -1.359385 H 0.576542 3.083520 -1.792018 H 1.141044 2.480433 -0.274890 H 2.053890 1.918734 -1.725788 Methanol-30water-NPT-pos-1_03066 FINAL SINGLE POINT ENERGY -115.607801537528 Magnitude (Debye) : 1.70771 O 0.111184 1.196719 -1.554166 H 0.445317 0.381948 -1.215575 C 1.081825 2.233608 -1.355320 H 0.587370 3.093891 -1.804462 H 1.173860 2.477541 -0.275517 H 2.059583 1.915439 -1.720995 Methanol-30water-NPT-pos-1_03067 FINAL SINGLE POINT ENERGY -115.608050665924 Magnitude (Debye) : 1.70922 O 0.113241 1.196569 -1.554137 H 0.436080 0.382009 -1.233692 C 1.086203 2.233383 -1.350592 H 0.604839 3.105759 -1.820545 H 1.206987 2.471216 -0.280121 H 2.064108 1.916196 -1.719868 Methanol-30water-NPT-pos-1_03068 FINAL SINGLE POINT ENERGY -115.608852825179 Magnitude (Debye) : 1.71515 O 0.115117 1.197328 -1.554199 H 0.434553 0.365891 -1.246548 C 1.089839 2.233012 -1.345573 H 0.629664 3.115737 -1.837373 H 1.238653 2.462067 -0.286908 H 2.067280 1.920509 -1.722829 Methanol-30water-NPT-pos-1_03069 FINAL SINGLE POINT ENERGY -115.609204010127 Magnitude (Debye) : 1.72260 O 0.116910 1.198802 -1.554206 H 0.439486 0.338306 -1.255827 C 1.092827 2.232485 -1.340679 H 0.661486 3.121439 -1.852397 H 1.267449 2.451004 -0.293292 H 2.069068 1.927620 -1.730107 Methanol-30water-NPT-pos-1_03070 FINAL SINGLE POINT ENERGY -115.608244711662 Magnitude (Debye) : 1.72771 O 0.118831 1.200444 -1.553925 H 0.447621 0.309578 -1.264962 C 1.095344 2.231720 -1.336291 H 0.698799 3.121989 -1.863786 H 1.292399 2.438987 -0.296682 H 2.069570 1.936570 -1.741637 Methanol-30water-NPT-pos-1_03071 FINAL SINGLE POINT ENERGY -115.606838919569 Magnitude (Debye) : 1.72769 O 0.121062 1.201747 -1.553183 H 0.455986 0.289258 -1.276775 C 1.097644 2.230577 -1.332668 H 0.739118 3.118181 -1.870633 H 1.312896 2.426766 -0.295432 H 2.068962 1.946254 -1.756973 Methanol-30water-NPT-pos-1_03072 FINAL SINGLE POINT ENERGY -115.606182276128 Magnitude (Debye) : 1.72190 O 0.123696 1.202443 -1.551914 H 0.462896 0.282939 -1.292624 C 1.100033 2.228872 -1.329891 H 0.779287 3.112305 -1.872970 H 1.328549 2.414711 -0.289518 H 2.067450 1.955477 -1.775247 Methanol-30water-NPT-pos-1_03073 FINAL SINGLE POINT ENERGY -115.606515231294 Magnitude (Debye) : 1.71184 O 0.126726 1.202525 -1.550142 H 0.468087 0.291646 -1.312495 C 1.102833 2.226399 -1.327867 H 0.815951 3.107582 -1.871549 H 1.339113 2.402820 -0.280515 H 2.065242 1.963022 -1.795224 Methanol-30water-NPT-pos-1_03074 FINAL SINGLE POINT ENERGY -115.607137195960 Magnitude (Debye) : 1.70072 O 0.130047 1.202249 -1.547965 H 0.472740 0.311811 -1.335252 C 1.106322 2.222990 -1.326417 H 0.846109 3.107148 -1.867307 H 1.344534 2.390876 -0.270913 H 2.062535 1.967764 -1.815459 Methanol-30water-NPT-pos-1_03075 FINAL SINGLE POINT ENERGY -115.607162833737 Magnitude (Debye) : 1.69279 O 0.133452 1.202119 -1.545528 H 0.479527 0.335477 -1.358942 C 1.110682 2.218585 -1.325390 H 0.867625 3.112807 -1.860672 H 1.345075 2.378634 -0.263182 H 2.059514 1.968804 -1.834498 Methanol-30water-NPT-pos-1_03076 FINAL SINGLE POINT ENERGY -115.606941790690 Magnitude (Debye) : 1.69210 O 0.136666 1.202758 -1.542983 H 0.492089 0.352184 -1.381457 C 1.115968 2.213282 -1.324745 H 0.879499 3.124188 -1.851140 H 1.341410 2.365957 -0.258999 H 2.056348 1.965611 -1.851071 Methanol-30water-NPT-pos-1_03077 FINAL SINGLE POINT ENERGY -115.607592169252 Magnitude (Debye) : 1.70075 O 0.139466 1.204581 -1.540413 H 0.513059 0.354380 -1.401728 C 1.122115 2.207321 -1.324561 H 0.881819 3.138879 -1.837498 H 1.334642 2.352886 -0.258821 H 2.053232 1.958108 -1.864251 Methanol-30water-NPT-pos-1_03078 FINAL SINGLE POINT ENERGY -115.608480413312 Magnitude (Debye) : 1.71776 O 0.141839 1.207432 -1.537795 H 0.541499 0.343225 -1.420425 C 1.128966 2.201018 -1.324989 H 0.875540 3.153415 -1.818518 H 1.326255 2.339642 -0.261810 H 2.050464 1.946697 -1.873577 Methanol-30water-NPT-pos-1_03079 FINAL SINGLE POINT ENERGY -115.608116475287 Magnitude (Debye) : 1.73856 O 0.143991 1.210679 -1.535070 H 0.572945 0.327328 -1.439079 C 1.136310 2.194692 -1.326179 H 0.862203 3.164452 -1.793631 H 1.317979 2.326554 -0.266124 H 2.048500 1.932190 -1.879082 Methanol-30water-NPT-pos-1_03080 FINAL SINGLE POINT ENERGY -115.606803084309 Magnitude (Debye) : 1.75664 O 0.146182 1.213623 -1.532216 H 0.601979 0.316255 -1.458815 C 1.143905 2.188611 -1.328209 H 0.843677 3.169618 -1.763249 H 1.311592 2.313934 -0.269543 H 2.047934 1.915682 -1.881258 Methanol-30water-NPT-pos-1_03081 FINAL SINGLE POINT ENERGY -115.605919581278 Magnitude (Debye) : 1.76682 O 0.148609 1.215765 -1.529268 H 0.624317 0.316269 -1.479964 C 1.151521 2.182963 -1.331020 H 0.821912 3.167942 -1.728741 H 1.308699 2.301922 -0.270314 H 2.049382 1.898418 -1.880910 Methanol-30water-NPT-pos-1_03082 FINAL SINGLE POINT ENERGY -115.606154190327 Magnitude (Debye) : 1.76716 O 0.151356 1.216869 -1.526294 H 0.637630 0.329309 -1.502311 C 1.158961 2.177836 -1.334387 H 0.798727 3.159938 -1.692196 H 1.310545 2.290389 -0.267867 H 2.053283 1.881689 -1.878987 Methanol-30water-NPT-pos-1_03083 FINAL SINGLE POINT ENERGY -115.606859893584 Magnitude (Debye) : 1.75920 O 0.154382 1.216961 -1.523364 H 0.641835 0.353042 -1.525460 C 1.166095 2.173224 -1.337937 H 0.775659 3.147441 -1.656069 H 1.317924 2.278938 -0.263020 H 2.059708 1.866756 -1.876397 Methanol-30water-NPT-pos-1_03084 FINAL SINGLE POINT ENERGY -115.606702688682 Magnitude (Debye) : 1.74717 O 0.157512 1.216331 -1.520530 H 0.639300 0.380937 -1.549151 C 1.172862 2.169033 -1.341221 H 0.753904 3.133168 -1.622784 H 1.331154 2.267025 -0.257592 H 2.068245 1.854802 -1.873900 Methanol-30water-NPT-pos-1_03085 FINAL SINGLE POINT ENERGY -115.605258346412 Magnitude (Debye) : 1.73676 O 0.160449 1.215483 -1.517798 H 0.634600 0.403114 -1.573561 C 1.179257 2.165122 -1.343811 H 0.734409 3.120018 -1.594336 H 1.350113 2.254114 -0.253689 H 2.078043 1.846864 -1.872094 Methanol-30water-NPT-pos-1_03086 FINAL SINGLE POINT ENERGY -115.604066602999 Magnitude (Debye) : 1.73289 O 0.162894 1.214924 -1.515122 H 0.632574 0.409953 -1.599366 C 1.185305 2.161358 -1.345369 H 0.718084 3.110264 -1.572015 H 1.374298 2.239840 -0.253025 H 2.087995 1.843759 -1.871490 Methanol-30water-NPT-pos-1_03087 FINAL SINGLE POINT ENERGY -115.604127924798 Magnitude (Debye) : 1.73725 O 0.164771 1.214784 -1.512460 H 0.634701 0.398377 -1.627102 C 1.191025 2.157668 -1.345704 H 0.705990 3.104953 -1.556297 H 1.402924 2.224098 -0.256482 H 2.096994 1.846004 -1.872627 Methanol-30water-NPT-pos-1_03088 FINAL SINGLE POINT ENERGY -115.604243271296 Magnitude (Debye) : 1.74727 O 0.166316 1.214672 -1.509841 H 0.637685 0.374383 -1.656144 C 1.196420 2.154058 -1.344779 H 0.699349 3.103811 -1.546925 H 1.435037 2.207066 -0.263927 H 2.104151 1.853756 -1.876152 Methanol-30water-NPT-pos-1_03089 FINAL SINGLE POINT ENERGY -115.603746759748 Magnitude (Debye) : 1.75746 O 0.167895 1.213987 -1.507371 H 0.636345 0.348200 -1.684709 C 1.201477 2.150593 -1.342704 H 0.699320 3.105624 -1.543076 H 1.469622 2.189150 -0.274267 H 2.108904 1.866780 -1.882817 Methanol-30water-NPT-pos-1_03090 FINAL SINGLE POINT ENERGY -115.603607106390 Magnitude (Debye) : 1.76220 O 0.169797 1.212260 -1.505173 H 0.626857 0.328584 -1.710761 C 1.206188 2.147355 -1.339693 H 0.706668 3.108834 -1.543548 H 1.505689 2.170866 -0.285746 H 2.111002 1.884460 -1.893381 Methanol-30water-NPT-pos-1_03091 FINAL SINGLE POINT ENERGY -115.604816219800 Magnitude (Debye) : 1.75768 O 0.172164 1.209299 -1.503331 H 0.607878 0.320458 -1.732819 C 1.210571 2.144398 -1.336022 H 0.721480 3.112058 -1.546906 H 1.542293 2.152718 -0.296454 H 2.110394 1.905844 -1.908441 Methanol-30water-NPT-pos-1_03092 FINAL SINGLE POINT ENERGY -115.607197204556 Magnitude (Debye) : 1.74268 O 0.174996 1.205198 -1.501853 H 0.580481 0.324547 -1.750410 C 1.214699 2.141713 -1.331966 H 0.743008 3.114445 -1.551614 H 1.578488 2.135098 -0.304947 H 2.107072 1.929714 -1.928231 Methanol-30water-NPT-pos-1_03093 FINAL SINGLE POINT ENERGY -115.609313093640 Magnitude (Debye) : 1.71910 O 0.178159 1.200331 -1.500657 H 0.547843 0.337295 -1.764369 C 1.218709 2.139219 -1.327763 H 0.769682 3.115838 -1.556147 H 1.613262 2.118251 -0.310735 H 2.100963 1.954668 -1.952443 Methanol-30water-NPT-pos-1_03094 FINAL SINGLE POINT ENERGY -115.609681892907 Magnitude (Debye) : 1.69189 O 0.181416 1.195334 -1.499549 H 0.514738 0.351026 -1.776986 C 1.222804 2.136763 -1.323596 H 0.799271 3.116751 -1.559082 H 1.645518 2.102275 -0.314379 H 2.091910 1.979177 -1.980148 Methanol-30water-NPT-pos-1_03095 FINAL SINGLE POINT ENERGY -115.608662331896 Magnitude (Debye) : 1.66727 O 0.184493 1.190956 -1.498265 H 0.486276 0.356052 -1.791515 C 1.227209 2.134150 -1.319609 H 0.829176 3.118138 -1.559149 H 1.674203 2.087163 -0.317168 H 2.079783 2.001665 -2.009890 Methanol-30water-NPT-pos-1_03096 FINAL SINGLE POINT ENERGY -115.607739145582 Magnitude (Debye) : 1.64985 O 0.187224 1.187706 -1.496599 H 0.465600 0.346374 -1.810282 C 1.232136 2.131198 -1.315947 H 0.856806 3.120970 -1.555255 H 1.698524 2.072833 -0.320541 H 2.064644 2.020609 -2.039913 Methanol-30water-NPT-pos-1_03097 FINAL SINGLE POINT ENERGY -115.606738489393 Magnitude (Debye) : 1.64123 O 0.189633 1.185519 -1.494549 H 0.452513 0.324882 -1.832496 C 1.237731 2.127790 -1.312782 H 0.879955 3.125747 -1.546476 H 1.718178 2.059141 -0.325541 H 2.046884 2.034700 -2.068480 Methanol-30water-NPT-pos-1_03098 FINAL SINGLE POINT ENERGY -115.604947841052 Magnitude (Debye) : 1.64025 O 0.191852 1.183905 -1.492299 H 0.444817 0.301077 -1.854626 C 1.244041 2.123905 -1.310326 H 0.897072 3.132149 -1.532080 H 1.733478 2.045879 -0.332461 H 2.027280 2.042989 -2.094157 Methanol-30water-NPT-pos-1_03099 FINAL SINGLE POINT ENERGY -115.603202859063 Magnitude (Debye) : 1.64405 O 0.194004 1.182344 -1.490072 H 0.440397 0.284611 -1.872745 C 1.250995 2.119619 -1.308806 H 0.907381 3.138998 -1.511609 H 1.745345 2.032757 -0.340756 H 2.006952 2.045014 -2.116022 Methanol-30water-NPT-pos-1_03100 FINAL SINGLE POINT ENERGY -115.602884133506 Magnitude (Debye) : 1.64973 O 0.196155 1.180523 -1.488015 H 0.438059 0.281518 -1.884216 C 1.258416 2.115066 -1.308424 H 0.910847 3.144530 -1.485010 H 1.755148 2.019404 -0.349244 H 1.987265 2.040865 -2.133770 Methanol-30water-NPT-pos-1_03101 FINAL SINGLE POINT ENERGY -115.604370678823 Magnitude (Debye) : 1.65550 O 0.198315 1.178380 -1.486160 H 0.437535 0.293349 -1.888295 C 1.266045 2.110387 -1.309290 H 0.908067 3.146830 -1.452733 H 1.764391 2.005381 -0.356560 H 1.969692 2.031163 -2.147699 Methanol-30water-NPT-pos-1_03102 FINAL SINGLE POINT ENERGY -115.606646987857 Magnitude (Debye) : 1.66102 O 0.200445 1.176106 -1.484407 H 0.439399 0.317098 -1.886316 C 1.273598 2.105686 -1.311376 H 0.900110 3.144288 -1.415751 H 1.774344 1.990251 -0.361767 H 1.955638 2.016981 -2.158581 Methanol-30water-NPT-pos-1_03103 FINAL SINGLE POINT ENERGY -115.608113192598 Magnitude (Debye) : 1.66727 O 0.202449 1.174130 -1.482526 H 0.445098 0.345307 -1.881725 C 1.280815 2.100994 -1.314487 H 0.888354 3.135970 -1.375488 H 1.785729 1.973648 -0.364841 H 1.946225 1.999713 -2.167388 Methanol-30water-NPT-pos-1_03104 FINAL SINGLE POINT ENERGY -115.608435203710 Magnitude (Debye) : 1.67586 O 0.204189 1.173019 -1.480202 H 0.456749 0.367609 -1.879410 C 1.287507 2.096263 -1.318294 H 0.874321 3.121853 -1.333661 H 1.798636 1.955359 -0.366781 H 1.942062 1.980948 -2.174950 Methanol-30water-NPT-pos-1_03105 FINAL SINGLE POINT ENERGY -115.608792000590 Magnitude (Debye) : 1.68821 O 0.205552 1.173176 -1.477197 H 0.475956 0.375781 -1.883302 C 1.293587 2.091379 -1.322413 H 0.859526 3.102893 -1.292096 H 1.812684 1.935348 -0.369258 H 1.943093 1.962374 -2.181674 Methanol-30water-NPT-pos-1_03106 FINAL SINGLE POINT ENERGY -115.608937140997 Magnitude (Debye) : 1.70506 O 0.206579 1.174461 -1.473552 H 0.501848 0.369850 -1.893205 C 1.299066 2.086191 -1.326491 H 0.845364 3.080884 -1.252534 H 1.827317 1.913747 -0.374031 H 1.948577 1.945686 -2.187463 Methanol-30water-NPT-pos-1_03107 FINAL SINGLE POINT ENERGY -115.607542823892 Magnitude (Debye) : 1.72537 O 0.207490 1.176241 -1.469594 H 0.530699 0.357575 -1.904804 C 1.304029 2.080551 -1.330262 H 0.833062 3.058123 -1.216465 H 1.842082 1.890796 -0.382386 H 1.957249 1.932480 -2.191887 Methanol-30water-NPT-pos-1_03108 FINAL SINGLE POINT ENERGY -115.605069497814 Magnitude (Debye) : 1.74623 O 0.208570 1.177797 -1.465724 H 0.557744 0.348128 -1.912866 C 1.308594 2.074360 -1.333559 H 0.823715 3.036958 -1.185037 H 1.856795 1.866783 -0.394799 H 1.967590 1.924117 -2.194502 Methanol-30water-NPT-pos-1_03109 FINAL SINGLE POINT ENERGY -115.603282038063 Magnitude (Debye) : 1.76424 O 0.210061 1.178605 -1.462260 H 0.578987 0.347635 -1.913769 C 1.312862 2.067601 -1.336298 H 0.818352 3.019321 -1.159035 H 1.871572 1.841981 -0.410846 H 1.978125 1.921584 -2.195170 Methanol-30water-NPT-pos-1_03110 FINAL SINGLE POINT ENERGY -115.603257952650 Magnitude (Debye) : 1.77664 O 0.212102 1.178418 -1.459366 H 0.592033 0.358063 -1.906314 C 1.316897 2.060344 -1.338437 H 0.817962 3.006395 -1.138908 H 1.886763 1.816620 -0.429330 H 1.987634 1.925387 -2.194257 Methanol-30water-NPT-pos-1_03111 FINAL SINGLE POINT ENERGY -115.604540162538 Magnitude (Debye) : 1.78165 O 0.214706 1.177265 -1.457050 H 0.596462 0.377229 -1.891796 C 1.320720 2.052733 -1.339945 H 0.823428 2.998521 -1.124789 H 1.902795 1.790892 -0.448603 H 1.995272 1.935516 -2.192633 Methanol-30water-NPT-pos-1_03112 FINAL SINGLE POINT ENERGY -115.605674940623 Magnitude (Debye) : 1.77920 O 0.217740 1.175451 -1.455151 H 0.594081 0.398838 -1.873901 C 1.324335 2.044949 -1.340781 H 0.835375 2.995319 -1.116482 H 1.919970 1.764996 -0.467008 H 2.000562 1.951467 -2.191519 Methanol-30water-NPT-pos-1_03113 FINAL SINGLE POINT ENERGY -115.606016564720 Magnitude (Debye) : 1.77143 O 0.220937 1.173515 -1.453376 H 0.588699 0.413274 -1.858106 C 1.327769 2.037173 -1.340890 H 0.853982 2.995928 -1.113433 H 1.938277 1.739222 -0.483324 H 2.003290 1.972321 -2.192178 Methanol-30water-NPT-pos-1_03114 FINAL SINGLE POINT ENERGY -115.606819824926 Magnitude (Debye) : 1.76158 O 0.224007 1.172003 -1.451433 H 0.584346 0.411328 -1.849555 C 1.331112 2.029548 -1.340223 H 0.878843 2.999268 -1.114722 H 1.957293 1.714022 -0.497066 H 2.003347 1.996839 -2.195576 Methanol-30water-NPT-pos-1_03115 FINAL SINGLE POINT ENERGY -115.608479153954 Magnitude (Debye) : 1.75160 O 0.226845 1.171066 -1.449255 H 0.582118 0.390722 -1.849646 C 1.334541 2.022173 -1.338774 H 0.908910 3.004251 -1.119103 H 1.976250 1.690025 -0.508494 H 2.000574 2.023537 -2.202101 Methanol-30water-NPT-pos-1_03116 FINAL SINGLE POINT ENERGY -115.609144813214 Magnitude (Debye) : 1.74096 O 0.229586 1.170318 -1.447060 H 0.579289 0.358421 -1.855079 C 1.338304 2.015107 -1.336616 H 0.942581 3.009905 -1.125095 H 1.994253 1.667960 -0.518373 H 1.994725 2.050738 -2.211463 Methanol-30water-NPT-pos-1_03117 FINAL SINGLE POINT ENERGY -115.608107023072 Magnitude (Debye) : 1.72780 O 0.232446 1.169167 -1.445175 H 0.572021 0.325318 -1.860809 C 1.342681 2.008400 -1.333907 H 0.977876 3.015415 -1.131105 H 2.010545 1.648512 -0.527619 H 1.985561 2.076618 -2.222816 Methanol-30water-NPT-pos-1_03118 FINAL SINGLE POINT ENERGY -115.606706009034 Magnitude (Debye) : 1.71081 O 0.235558 1.167167 -1.443842 H 0.557850 0.300475 -1.862979 C 1.347921 2.002106 -1.330880 H 1.012685 3.020077 -1.135569 H 2.024744 1.632163 -0.536963 H 1.973027 2.099312 -2.235039 Methanol-30water-NPT-pos-1_03119 FINAL SINGLE POINT ENERGY -115.606382348646 Magnitude (Debye) : 1.69003 O 0.238940 1.164134 -1.443154 H 0.536291 0.288946 -1.859892 C 1.354188 1.996287 -1.327800 H 1.044982 3.023227 -1.137080 H 2.036959 1.619060 -0.546730 H 1.957418 2.117078 -2.247060 Methanol-30water-NPT-pos-1_03120 FINAL SINGLE POINT ENERGY -115.607246324607 Magnitude (Debye) : 1.66678 O 0.242506 1.160165 -1.443045 H 0.508574 0.291413 -1.852032 C 1.361525 1.990993 -1.324931 H 1.073001 3.024208 -1.134496 H 2.047802 1.608950 -0.556769 H 1.939447 2.128500 -2.258119 Methanol-30water-NPT-pos-1_03121 FINAL SINGLE POINT ENERGY -115.608088098964 Magnitude (Debye) : 1.64367 O 0.246087 1.155629 -1.443287 H 0.477293 0.303955 -1.842003 C 1.369850 1.986246 -1.322496 H 1.095365 3.022432 -1.127026 H 2.058260 1.601200 -0.566518 H 1.920219 2.132682 -2.267912 Methanol-30water-NPT-pos-1_03122 FINAL SINGLE POINT ENERGY -115.607760937651 Magnitude (Debye) : 1.62417 O 0.249469 1.151168 -1.443507 H 0.445919 0.318087 -1.834402 C 1.378972 1.982010 -1.320654 H 1.111169 3.017488 -1.114286 H 2.069473 1.594920 -0.575227 H 1.901131 2.129383 -2.276605 Methanol-30water-NPT-pos-1_03123 FINAL SINGLE POINT ENERGY -115.607060029439 Magnitude (Debye) : 1.61063 O 0.252454 1.147534 -1.443265 H 0.417740 0.323196 -1.834695 C 1.388641 1.978190 -1.319487 H 1.120032 3.009229 -1.096337 H 2.082414 1.589168 -0.582273 H 1.883709 2.119068 -2.284731 Methanol-30water-NPT-pos-1_03124 FINAL SINGLE POINT ENERGY -115.607474304100 Magnitude (Debye) : 1.60279 O 0.254961 1.145170 -1.442259 H 0.394318 0.313296 -1.846169 C 1.398603 1.974629 -1.319000 H 1.122107 2.997765 -1.073690 H 2.097574 1.583189 -0.587465 H 1.869404 2.102857 -2.292960 Methanol-30water-NPT-pos-1_03125 FINAL SINGLE POINT ENERGY -115.607892728367 Magnitude (Debye) : 1.59887 O 0.257051 1.143860 -1.440508 H 0.375067 0.292630 -1.867247 C 1.408649 1.971132 -1.319140 H 1.118063 2.983378 -1.047287 H 2.114789 1.576564 -0.591210 H 1.859375 2.082369 -2.301786 Methanol-30water-NPT-pos-1_03126 FINAL SINGLE POINT ENERGY -115.606848869650 Magnitude (Debye) : 1.59719 O 0.258847 1.142957 -1.438268 H 0.358621 0.272066 -1.892874 C 1.418638 1.967500 -1.319830 H 1.109051 2.966411 -1.018428 H 2.133272 1.569232 -0.594433 H 1.854308 2.059524 -2.311218 Methanol-30water-NPT-pos-1_03127 FINAL SINGLE POINT ENERGY -115.605078957517 Magnitude (Debye) : 1.59687 O 0.260459 1.141850 -1.435822 H 0.344038 0.261690 -1.917899 C 1.428476 1.963561 -1.320995 H 1.096639 2.947213 -0.988668 H 2.151862 1.561369 -0.598296 H 1.854335 2.036332 -2.320651 Methanol-30water-NPT-pos-1_03128 FINAL SINGLE POINT ENERGY -115.604069761111 Magnitude (Debye) : 1.59821 O 0.261979 1.140180 -1.433358 H 0.330959 0.267231 -1.938953 C 1.438086 1.959178 -1.322575 H 1.082715 2.926146 -0.959680 H 2.169341 1.553193 -0.603838 H 1.859073 2.014726 -2.328992 Methanol-30water-NPT-pos-1_03129 FINAL SINGLE POINT ENERGY -115.604252207652 Magnitude (Debye) : 1.60238 O 0.263487 1.137871 -1.430931 H 0.319388 0.289596 -1.954988 C 1.447374 1.954253 -1.324514 H 1.069320 2.903668 -0.933091 H 2.184730 1.544799 -0.611684 H 1.867766 1.996422 -2.335017 Methanol-30water-NPT-pos-1_03130 FINAL SINGLE POINT ENERGY -115.604770768360 Magnitude (Debye) : 1.61076 O 0.265056 1.135112 -1.428437 H 0.309506 0.325045 -1.967576 C 1.456210 1.948712 -1.326751 H 1.058462 2.880472 -0.910308 H 2.197482 1.536039 -0.621882 H 1.879461 1.982815 -2.337777 Methanol-30water-NPT-pos-1_03131 FINAL SINGLE POINT ENERGY -115.604458633609 Magnitude (Debye) : 1.62430 O 0.266752 1.132341 -1.425604 H 0.301501 0.365606 -1.981202 C 1.464432 1.942508 -1.329206 H 1.051914 2.857598 -0.892344 H 2.207554 1.526494 -0.633888 H 1.893184 1.974901 -2.336925 Methanol-30water-NPT-pos-1_03132 FINAL SINGLE POINT ENERGY -115.603733297393 Magnitude (Debye) : 1.64286 O 0.268642 1.130110 -1.422042 H 0.295422 0.401251 -2.002433 C 1.471871 1.935614 -1.331789 H 1.051042 2.836455 -0.879699 H 2.215371 1.515530 -0.646692 H 1.908051 1.973251 -2.332861 Methanol-30water-NPT-pos-1_03133 FINAL SINGLE POINT ENERGY -115.604144638493 Magnitude (Debye) : 1.66521 O 0.270789 1.128750 -1.417484 H 0.291019 0.425435 -2.036201 C 1.478391 1.928026 -1.334401 H 1.056675 2.818706 -0.872311 H 2.221649 1.502434 -0.659067 H 1.923326 1.978010 -2.326659 Methanol-30water-NPT-pos-1_03134 FINAL SINGLE POINT ENERGY -115.605112137897 Magnitude (Debye) : 1.68941 O 0.273259 1.128067 -1.412089 H 0.287752 0.440053 -2.080945 C 1.483922 1.919758 -1.336946 H 1.069075 2.806005 -0.869611 H 2.227124 1.486619 -0.669909 H 1.938406 1.988920 -2.319786 Methanol-30water-NPT-pos-1_03135 FINAL SINGLE POINT ENERGY -115.605177208876 Magnitude (Debye) : 1.71257 O 0.276101 1.127512 -1.406424 H 0.284998 0.452961 -2.128928 C 1.488490 1.910855 -1.339331 H 1.088020 2.799653 -0.870684 H 2.232255 1.467833 -0.678564 H 1.952738 2.005332 -2.313664 Methanol-30water-NPT-pos-1_03136 FINAL SINGLE POINT ENERGY -115.604764379959 Magnitude (Debye) : 1.73111 O 0.279345 1.126578 -1.401142 H 0.282197 0.471708 -2.171176 C 1.492222 1.901407 -1.341476 H 1.112983 2.800188 -0.874506 H 2.237039 1.446305 -0.685025 H 1.965701 2.026194 -2.309229 Methanol-30water-NPT-pos-1_03137 FINAL SINGLE POINT ENERGY -115.605171248496 Magnitude (Debye) : 1.74225 O 0.283002 1.124997 -1.396740 H 0.278858 0.500395 -2.201227 C 1.495320 1.891567 -1.343307 H 1.143281 2.807046 -0.880174 H 2.241034 1.422746 -0.689906 H 1.976527 2.050028 -2.306663 Methanol-30water-NPT-pos-1_03138 FINAL SINGLE POINT ENERGY -115.606739895498 Magnitude (Debye) : 1.74504 O 0.287067 1.122750 -1.393458 H 0.274575 0.539416 -2.216457 C 1.498033 1.881561 -1.344755 H 1.178125 2.818441 -0.887023 H 2.243581 1.398196 -0.694201 H 1.984329 2.074940 -2.305450 Methanol-30water-NPT-pos-1_03139 FINAL SINGLE POINT ENERGY -115.608441534135 Magnitude (Debye) : 1.74078 O 0.291518 1.120026 -1.391241 H 0.268965 0.585951 -2.218553 C 1.500615 1.871677 -1.345765 H 1.216543 2.831627 -0.894562 H 2.244120 1.373786 -0.698959 H 1.988262 2.098728 -2.304724 Methanol-30water-NPT-pos-1_03140 FINAL SINGLE POINT ENERGY -115.608715449366 Magnitude (Debye) : 1.73340 O 0.296317 1.117184 -1.389723 H 0.261530 0.634500 -2.213876 C 1.503300 1.862225 -1.346290 H 1.257266 2.843495 -0.902295 H 2.242477 1.350481 -0.704991 H 1.987741 2.119091 -2.303736 Methanol-30water-NPT-pos-1_03141 FINAL SINGLE POINT ENERGY -115.607445237882 Magnitude (Debye) : 1.72858 O 0.301419 1.114669 -1.388274 H 0.251539 0.678124 -2.212671 C 1.506291 1.853496 -1.346309 H 1.298705 2.851280 -0.909526 H 2.239047 1.328895 -0.712681 H 1.982624 2.133913 -2.302240 Methanol-30water-NPT-pos-1_03142 FINAL SINGLE POINT ENERGY -115.606533681625 Magnitude (Debye) : 1.73090 O 0.306766 1.112821 -1.386302 H 0.238160 0.711516 -2.224473 C 1.509744 1.845712 -1.345834 H 1.339039 2.853156 -0.915275 H 2.234824 1.309187 -0.721939 H 1.973306 2.141531 -2.300679 Methanol-30water-NPT-pos-1_03143 FINAL SINGLE POINT ENERGY -115.606479883467 Magnitude (Debye) : 1.74065 O 0.312248 1.111656 -1.383724 H 0.221154 0.734373 -2.250583 C 1.513766 1.838991 -1.344913 H 1.376411 2.848573 -0.918312 H 2.231271 1.291076 -0.732285 H 1.960688 2.140953 -2.300155 Methanol-30water-NPT-pos-1_03144 FINAL SINGLE POINT ENERGY -115.605769542199 Magnitude (Debye) : 1.75300 O 0.317675 1.110906 -1.381060 H 0.201551 0.750783 -2.282602 C 1.518424 1.833328 -1.343632 H 1.409154 2.838324 -0.917304 H 2.230028 1.273982 -0.743060 H 1.946046 2.131957 -2.302176 Methanol-30water-NPT-pos-1_03145 FINAL SINGLE POINT ENERGY -115.604418755544 Magnitude (Debye) : 1.76058 O 0.322807 1.110270 -1.379008 H 0.181321 0.765416 -2.309199 C 1.523756 1.828600 -1.342103 H 1.436020 2.824300 -0.911041 H 2.232510 1.257288 -0.753712 H 1.930806 2.115057 -2.308191 Methanol-30water-NPT-pos-1_03146 FINAL SINGLE POINT ENERGY -115.603974984538 Magnitude (Debye) : 1.75752 O 0.327433 1.109558 -1.378055 H 0.162522 0.781213 -2.322072 C 1.529794 1.824584 -1.340459 H 1.456318 2.808937 -0.898707 H 2.239510 1.240636 -0.764052 H 1.916258 2.091356 -2.318995 Methanol-30water-NPT-pos-1_03147 FINAL SINGLE POINT ENERGY -115.605280751125 Magnitude (Debye) : 1.74187 O 0.331418 1.108709 -1.378350 H 0.146655 0.799108 -2.317846 C 1.536573 1.821005 -1.338842 H 1.469962 2.794391 -0.880185 H 2.250961 1.224143 -0.774345 H 1.903324 2.062349 -2.334188 Methanol-30water-NPT-pos-1_03148 FINAL SINGLE POINT ENERGY -115.607420077668 Magnitude (Debye) : 1.71613 O 0.334726 1.107774 -1.379683 H 0.134225 0.818300 -2.298344 C 1.544119 1.817591 -1.337394 H 1.477428 2.781765 -0.856295 H 2.265973 1.208394 -0.785192 H 1.892489 2.029792 -2.352023 Methanol-30water-NPT-pos-1_03149 FINAL SINGLE POINT ENERGY -115.608330647298 Magnitude (Debye) : 1.68676 O 0.337439 1.106903 -1.381488 H 0.124386 0.836415 -2.270781 C 1.552434 1.814133 -1.336242 H 1.479650 2.770770 -0.828830 H 2.283117 1.194235 -0.797251 H 1.883927 1.995658 -2.369793 Methanol-30water-NPT-pos-1_03150 FINAL SINGLE POINT ENERGY -115.607130249962 Magnitude (Debye) : 1.66247 O 0.339748 1.106322 -1.382906 H 0.114845 0.849848 -2.247037 C 1.561468 1.810495 -1.335473 H 1.477894 2.760041 -0.800310 H 2.300834 1.182453 -0.810953 H 1.877710 1.962116 -2.384608 Methanol-30water-NPT-pos-1_03151 FINAL SINGLE POINT ENERGY -115.605737006833 Magnitude (Debye) : 1.65025 O 0.341881 1.106238 -1.383100 H 0.102938 0.855160 -2.238923 C 1.571112 1.806601 -1.335134 H 1.473618 2.747882 -0.773488 H 2.317806 1.173475 -0.826291 H 1.873980 1.931438 -2.394193 Methanol-30water-NPT-pos-1_03152 FINAL SINGLE POINT ENERGY -115.605333618109 Magnitude (Debye) : 1.65237 O 0.343927 1.106687 -1.381815 H 0.088226 0.851490 -2.249447 C 1.581193 1.802409 -1.335234 H 1.468332 2.733016 -0.750815 H 2.333223 1.167183 -0.842753 H 1.873011 1.905847 -2.397457 Methanol-30water-NPT-pos-1_03153 FINAL SINGLE POINT ENERGY -115.604339796406 Magnitude (Debye) : 1.66610 O 0.345760 1.107491 -1.379548 H 0.073735 0.841201 -2.270153 C 1.591493 1.797886 -1.335753 H 1.463465 2.715084 -0.734018 H 2.346889 1.162870 -0.859372 H 1.875197 1.887339 -2.394747 Methanol-30water-NPT-pos-1_03154 FINAL SINGLE POINT ENERGY -115.602426421515 Magnitude (Debye) : 1.68571 O 0.347164 1.108409 -1.377081 H 0.063841 0.827788 -2.288695 C 1.601774 1.793000 -1.336646 H 1.460248 2.694841 -0.723829 H 2.359159 1.159360 -0.874901 H 1.880974 1.877517 -2.387786 Methanol-30water-NPT-pos-1_03155 FINAL SINGLE POINT ENERGY -115.601209550277 Magnitude (Debye) : 1.70541 O 0.347999 1.109266 -1.375028 H 0.061843 0.813969 -2.295865 C 1.611797 1.787695 -1.337849 H 1.459626 2.674076 -0.719900 H 2.370694 1.155290 -0.888071 H 1.890708 1.877456 -2.379261 Methanol-30water-NPT-pos-1_03156 FINAL SINGLE POINT ENERGY -115.601951240397 Magnitude (Debye) : 1.72107 O 0.348266 1.109991 -1.373684 H 0.069081 0.801094 -2.287649 C 1.621356 1.781866 -1.339301 H 1.462199 2.655271 -0.720916 H 2.382076 1.149480 -0.897913 H 1.904523 1.887583 -2.372019 Methanol-30water-NPT-pos-1_03157 FINAL SINGLE POINT ENERGY -115.604280232782 Magnitude (Debye) : 1.73045 O 0.348110 1.110628 -1.373019 H 0.084909 0.788975 -2.265239 C 1.630311 1.775376 -1.340974 H 1.468245 2.641008 -0.724952 H 2.393437 1.141290 -0.904024 H 1.922103 1.907588 -2.368003 Methanol-30water-NPT-pos-1_03158 FINAL SINGLE POINT ENERGY -115.606463912789 Magnitude (Debye) : 1.73334 O 0.347808 1.111354 -1.372677 H 0.106875 0.775584 -2.234925 C 1.638609 1.768114 -1.342894 H 1.477825 2.633162 -0.730063 H 2.404294 1.130787 -0.906685 H 1.942547 1.936342 -2.367402 Methanol-30water-NPT-pos-1_03159 FINAL SINGLE POINT ENERGY -115.607352089244 Magnitude (Debye) : 1.73173 O 0.347716 1.112480 -1.372051 H 0.131296 0.756897 -2.207181 C 1.646274 1.760085 -1.345120 H 1.490921 2.632137 -0.734910 H 2.413677 1.118640 -0.906761 H 1.964386 1.971861 -2.368542 Methanol-30water-NPT-pos-1_03160 FINAL SINGLE POINT ENERGY -115.607997607459 Magnitude (Debye) : 1.72911 O 0.348157 1.114365 -1.370556 H 0.154839 0.728196 -2.192220 C 1.653385 1.751470 -1.347697 H 1.507478 2.636528 -0.739075 H 2.420480 1.105820 -0.905452 H 1.985809 2.011419 -2.368650 Methanol-30water-NPT-pos-1_03161 FINAL SINGLE POINT ENERGY -115.608869238016 Magnitude (Debye) : 1.72923 O 0.349273 1.117186 -1.368128 H 0.176589 0.687592 -2.192187 C 1.660032 1.742613 -1.350611 H 1.527323 2.643497 -0.742867 H 2.423868 1.093224 -0.903984 H 2.005028 2.051842 -2.365000 Methanol-30water-NPT-pos-1_03162 FINAL SINGLE POINT ENERGY -115.608305681670 Magnitude (Debye) : 1.73403 O 0.351017 1.120796 -1.365360 H 0.198028 0.638307 -2.198858 C 1.666302 1.733947 -1.353790 H 1.550026 2.649656 -0.746790 H 2.423571 1.081392 -0.903371 H 2.020606 2.089936 -2.355868 Methanol-30water-NPT-pos-1_03163 FINAL SINGLE POINT ENERGY -115.606051727126 Magnitude (Debye) : 1.74175 O 0.353287 1.124865 -1.363068 H 0.220909 0.586531 -2.200494 C 1.672256 1.725905 -1.357120 H 1.574845 2.652023 -0.751018 H 2.420023 1.070355 -0.904265 H 2.031686 2.122904 -2.341064 Methanol-30water-NPT-pos-1_03164 FINAL SINGLE POINT ENERGY -115.603854145979 Magnitude (Debye) : 1.74831 O 0.356025 1.129087 -1.361874 H 0.245949 0.538135 -2.188337 C 1.677918 1.718837 -1.360455 H 1.600775 2.648680 -0.755079 H 2.414315 1.059634 -0.906928 H 2.038097 2.148692 -2.322064 Methanol-30water-NPT-pos-1_03165 FINAL SINGLE POINT ENERGY -115.603178767791 Magnitude (Debye) : 1.75000 O 0.359222 1.133266 -1.362079 H 0.272843 0.496993 -2.158414 C 1.683268 1.712948 -1.363622 H 1.626670 2.639073 -0.757793 H 2.407962 1.048392 -0.911325 H 2.040349 2.166203 -2.301838 Methanol-30water-NPT-pos-1_03166 FINAL SINGLE POINT ENERGY -115.604127004007 Magnitude (Debye) : 1.74498 O 0.362901 1.137346 -1.363669 H 0.300694 0.464332 -2.111181 C 1.688245 1.708251 -1.366421 H 1.651391 2.623982 -0.757417 H 2.402529 1.035704 -0.917319 H 2.039516 2.175365 -2.284398 Methanol-30water-NPT-pos-1_03167 FINAL SINGLE POINT ENERGY -115.605635913309 Magnitude (Debye) : 1.73401 O 0.367090 1.141440 -1.366362 H 0.328432 0.438172 -2.050891 C 1.692785 1.704585 -1.368645 H 1.673981 2.605215 -0.751989 H 2.399222 1.020906 -0.924919 H 2.036976 2.176970 -2.273976 Methanol-30water-NPT-pos-1_03168 FINAL SINGLE POINT ENERGY -115.606705720196 Magnitude (Debye) : 1.72030 O 0.371800 1.145865 -1.369679 H 0.355088 0.412989 -1.984642 C 1.696869 1.701686 -1.370127 H 1.693814 2.585027 -0.739871 H 2.398585 1.003879 -0.934450 H 2.033990 2.172221 -2.273825 Methanol-30water-NPT-pos-1_03169 FINAL SINGLE POINT ENERGY -115.607751053730 Magnitude (Debye) : 1.70854 O 0.377002 1.151064 -1.373116 H 0.380015 0.381086 -1.919902 C 1.700563 1.699299 -1.370798 H 1.710671 2.565330 -0.720388 H 2.400434 0.985137 -0.946551 H 2.031252 2.162133 -2.284953 Methanol-30water-NPT-pos-1_03170 FINAL SINGLE POINT ENERGY -115.609298554978 Magnitude (Debye) : 1.70363 O 0.382617 1.157314 -1.376413 H 0.402950 0.337524 -1.860302 C 1.704025 1.697272 -1.370715 H 1.724707 2.547026 -0.694329 H 2.404028 0.965689 -0.961974 H 2.028699 2.147205 -2.305516 Methanol-30water-NPT-pos-1_03171 FINAL SINGLE POINT ENERGY -115.609860263044 Magnitude (Debye) : 1.70909 O 0.388541 1.164397 -1.379670 H 0.423664 0.285240 -1.803700 C 1.707475 1.695573 -1.370035 H 1.736352 2.529856 -0.663981 H 2.408386 0.946756 -0.981300 H 2.025722 2.127614 -2.331365 Methanol-30water-NPT-pos-1_03172 FINAL SINGLE POINT ENERGY -115.608066051126 Magnitude (Debye) : 1.72484 O 0.394675 1.171697 -1.383139 H 0.441589 0.233427 -1.745484 C 1.711139 1.694237 -1.368961 H 1.746218 2.512843 -0.632623 H 2.412623 0.929434 -1.004696 H 2.021634 2.103740 -2.357427 Methanol-30water-NPT-pos-1_03173 FINAL SINGLE POINT ENERGY -115.604891999675 Magnitude (Debye) : 1.74696 O 0.400922 1.178564 -1.386964 H 0.455943 0.191603 -1.682541 C 1.715206 1.693298 -1.367694 H 1.755030 2.494994 -0.603714 H 2.416192 0.914441 -1.031794 H 2.016060 2.076579 -2.379121 Methanol-30water-NPT-pos-1_03174 FINAL SINGLE POINT ENERGY -115.602279516035 Magnitude (Debye) : 1.76981 O 0.407180 1.184527 -1.391128 H 0.466092 0.165989 -1.614245 C 1.719792 1.692736 -1.366410 H 1.763570 2.475854 -0.580137 H 2.418992 0.901958 -1.061702 H 2.009108 2.047869 -2.393300 Methanol-30water-NPT-pos-1_03175 FINAL SINGLE POINT ENERGY -115.601392345960 Magnitude (Debye) : 1.78817 O 0.413327 1.189335 -1.395491 H 0.471771 0.158986 -1.541846 C 1.724926 1.692446 -1.365247 H 1.772625 2.455764 -0.563690 H 2.421337 0.891617 -1.093108 H 2.001371 2.019986 -2.398702 Methanol-30water-NPT-pos-1_03176 FINAL SINGLE POINT ENERGY -115.602120244446 Magnitude (Debye) : 1.79845 O 0.419235 1.192945 -1.399857 H 0.473091 0.169675 -1.467694 C 1.730573 1.692237 -1.364297 H 1.782932 2.435890 -0.554836 H 2.423805 0.882642 -1.124470 H 1.993828 1.995733 -2.396055 Methanol-30water-NPT-pos-1_03177 FINAL SINGLE POINT ENERGY -115.603396215742 Magnitude (Debye) : 1.79942 O 0.424771 1.195524 -1.404034 H 0.470472 0.194099 -1.394411 C 1.736657 1.691850 -1.363612 H 1.795143 2.418069 -0.552694 H 2.427014 0.874125 -1.154242 H 1.987703 1.978056 -2.387911 Methanol-30water-NPT-pos-1_03178 FINAL SINGLE POINT ENERGY -115.604152426796 Magnitude (Debye) : 1.79257 O 0.429824 1.197457 -1.407888 H 0.464496 0.225354 -1.324027 C 1.743098 1.690987 -1.363209 H 1.809782 2.404471 -0.555300 H 2.431383 0.865348 -1.181094 H 1.984248 1.969677 -2.378054 Methanol-30water-NPT-pos-1_03179 FINAL SINGLE POINT ENERGY -115.604426200529 Magnitude (Debye) : 1.78148 O 0.434321 1.199286 -1.411382 H 0.455757 0.254587 -1.257200 C 1.749836 1.689362 -1.363100 H 1.827192 2.397048 -0.560208 H 2.436969 0.856050 -1.204076 H 1.984442 1.972634 -2.370347 Methanol-30water-NPT-pos-1_03180 FINAL SINGLE POINT ENERGY -115.605218966684 Magnitude (Debye) : 1.77021 O 0.438247 1.201493 -1.414568 H 0.444678 0.274349 -1.193332 C 1.756855 1.686782 -1.363338 H 1.847437 2.396832 -0.565362 H 2.443468 0.846521 -1.222700 H 1.988663 1.987794 -2.367193 Methanol-30water-NPT-pos-1_03181 FINAL SINGLE POINT ENERGY -115.606600670434 Magnitude (Debye) : 1.76149 O 0.441652 1.204209 -1.417491 H 0.431530 0.283098 -1.132093 C 1.764186 1.683234 -1.364041 H 1.870219 2.403366 -0.569880 H 2.450354 0.837476 -1.236934 H 1.996474 2.014483 -2.368390 Methanol-30water-NPT-pos-1_03182 FINAL SINGLE POINT ENERGY -115.607301493721 Magnitude (Debye) : 1.75574 O 0.444625 1.207169 -1.420097 H 0.416698 0.285975 -1.074989 C 1.771902 1.678922 -1.365376 H 1.894826 2.414625 -0.574238 H 2.457107 0.829779 -1.247137 H 2.006707 2.050445 -2.371270 Methanol-30water-NPT-pos-1_03183 FINAL SINGLE POINT ENERGY -115.606840410958 Magnitude (Debye) : 1.75090 O 0.447268 1.209965 -1.422238 H 0.400882 0.290722 -1.025177 C 1.780072 1.674230 -1.367500 H 1.920193 2.427545 -0.579739 H 2.463416 0.824110 -1.253939 H 2.017807 2.092223 -2.372025 Methanol-30water-NPT-pos-1_03184 FINAL SINGLE POINT ENERGY -115.606140261627 Magnitude (Debye) : 1.74376 O 0.449687 1.212289 -1.423757 H 0.384973 0.303517 -0.985933 C 1.788717 1.669625 -1.370507 H 1.945062 2.438851 -0.587641 H 2.469292 0.820724 -1.258119 H 2.028241 2.135800 -2.367278 Methanol-30water-NPT-pos-1_03185 FINAL SINGLE POINT ENERGY -115.606233059811 Magnitude (Debye) : 1.73199 O 0.451989 1.214045 -1.424568 H 0.369795 0.327117 -0.959195 C 1.797785 1.665551 -1.374412 H 1.968188 2.445822 -0.598448 H 2.475082 0.819370 -1.260507 H 2.036795 2.177276 -2.355143 Methanol-30water-NPT-pos-1_03186 FINAL SINGLE POINT ENERGY -115.607035636146 Magnitude (Debye) : 1.71595 O 0.454291 1.215377 -1.424707 H 0.355844 0.360323 -0.944693 C 1.807155 1.662347 -1.379154 H 1.988534 2.446796 -0.611539 H 2.481367 0.819382 -1.261939 H 2.042738 2.213432 -2.335680 Methanol-30water-NPT-pos-1_03187 FINAL SINGLE POINT ENERGY -115.607273313656 Magnitude (Debye) : 1.69909 O 0.456726 1.216688 -1.424378 H 0.343048 0.397695 -0.939426 C 1.816662 1.660194 -1.384604 H 2.005413 2.441390 -0.625126 H 2.488766 0.819923 -1.263245 H 2.045886 2.242173 -2.310954 Methanol-30water-NPT-pos-1_03188 FINAL SINGLE POINT ENERGY -115.606067417742 Magnitude (Debye) : 1.68587 O 0.459454 1.218595 -1.423946 H 0.330575 0.430086 -0.937795 C 1.826114 1.659066 -1.390573 H 2.018553 2.430455 -0.636465 H 2.497691 0.820275 -1.265256 H 2.046597 2.262820 -2.284802 Methanol-30water-NPT-pos-1_03189 FINAL SINGLE POINT ENERGY -115.604650128581 Magnitude (Debye) : 1.67806 O 0.462640 1.221720 -1.423817 H 0.317145 0.448034 -0.933628 C 1.835318 1.658737 -1.396810 H 2.028090 2.415764 -0.642364 H 2.508165 0.820078 -1.268795 H 2.045680 2.276188 -2.262282 Methanol-30water-NPT-pos-1_03190 FINAL SINGLE POINT ENERGY -115.604409329375 Magnitude (Debye) : 1.67398 O 0.466378 1.226291 -1.424183 H 0.302239 0.448152 -0.924422 C 1.844111 1.658853 -1.403024 H 2.034454 2.399367 -0.640046 H 2.519786 0.819383 -1.274655 H 2.044169 2.284240 -2.248592 Methanol-30water-NPT-pos-1_03191 FINAL SINGLE POINT ENERGY -115.604611844982 Magnitude (Debye) : 1.67134 O 0.470629 1.231966 -1.424876 H 0.287110 0.436010 -0.913553 C 1.852387 1.659086 -1.408930 H 2.038167 2.382775 -0.628211 H 2.531856 0.818533 -1.283527 H 2.042967 2.289139 -2.247483 Methanol-30water-NPT-pos-1_03192 FINAL SINGLE POINT ENERGY -115.604529137765 Magnitude (Debye) : 1.66874 O 0.475269 1.238130 -1.425558 H 0.274158 0.421355 -0.907239 C 1.860107 1.659298 -1.414324 H 2.039673 2.366378 -0.607842 H 2.543586 0.817938 -1.295920 H 2.042505 2.292052 -2.259701 Methanol-30water-NPT-pos-1_03193 FINAL SINGLE POINT ENERGY -115.604505218986 Magnitude (Debye) : 1.66545 O 0.480172 1.244261 -1.425950 H 0.265600 0.412281 -0.910530 C 1.867285 1.659591 -1.419128 H 2.039312 2.349528 -0.582165 H 2.554293 0.817868 -1.312084 H 2.042662 2.292573 -2.282544 Methanol-30water-NPT-pos-1_03194 FINAL SINGLE POINT ENERGY -115.604949056656 Magnitude (Debye) : 1.66123 O 0.485261 1.250069 -1.425925 H 0.262728 0.412863 -0.925637 C 1.873938 1.660200 -1.423374 H 2.037441 2.331195 -0.555710 H 2.563505 0.818339 -1.331970 H 2.042984 2.289263 -2.310948 Methanol-30water-NPT-pos-1_03195 FINAL SINGLE POINT ENERGY -115.605694160598 Magnitude (Debye) : 1.65637 O 0.490520 1.255532 -1.425518 H 0.265667 0.422784 -0.951816 C 1.880061 1.661345 -1.427166 H 2.034590 2.310721 -0.533030 H 2.570996 0.819111 -1.355239 H 2.043015 2.280745 -2.339302 Methanol-30water-NPT-pos-1_03196 FINAL SINGLE POINT ENERGY -115.605989212932 Magnitude (Debye) : 1.65193 O 0.495994 1.260897 -1.424915 H 0.273271 0.437294 -0.985692 C 1.885623 1.663123 -1.430641 H 2.031542 2.288278 -0.517626 H 2.576718 0.819763 -1.381298 H 2.042517 2.266548 -2.362943 Methanol-30water-NPT-pos-1_03197 FINAL SINGLE POINT ENERGY -115.605468454801 Magnitude (Debye) : 1.64960 O 0.501777 1.266650 -1.424406 H 0.283252 0.447775 -1.022116 C 1.890584 1.665465 -1.433962 H 2.029340 2.264998 -0.511283 H 2.580697 0.819827 -1.409352 H 2.041552 2.247460 -2.378995 Methanol-30water-NPT-pos-1_03198 FINAL SINGLE POINT ENERGY -115.605069070065 Magnitude (Debye) : 1.65076 O 0.507948 1.273309 -1.424254 H 0.293109 0.444968 -1.056344 C 1.894916 1.668130 -1.437304 H 2.029241 2.242894 -0.513768 H 2.582931 0.818908 -1.438444 H 2.040470 2.225520 -2.386719 Methanol-30water-NPT-pos-1_03199 FINAL SINGLE POINT ENERGY -115.605184967555 Magnitude (Debye) : 1.65578 O 0.514460 1.281036 -1.424507 H 0.301925 0.425363 -1.087098 C 1.898613 1.670733 -1.440848 H 2.032620 2.224612 -0.522893 H 2.583344 0.816773 -1.467496 H 2.039864 2.203807 -2.387543 Methanol-30water-NPT-pos-1_03200 FINAL SINGLE POINT ENERGY -115.604480540064 Magnitude (Debye) : 1.66411 O 0.521097 1.289419 -1.424956 H 0.311154 0.394614 -1.117138 C 1.901700 1.672807 -1.444755 H 2.040812 2.212964 -0.535103 H 2.581817 0.813368 -1.495372 H 2.040483 2.186023 -2.384731 Methanol-30water-NPT-pos-1_03201 FINAL SINGLE POINT ENERGY -115.602822067123 Magnitude (Debye) : 1.67419 O 0.527581 1.297751 -1.425315 H 0.323225 0.363198 -1.150370 C 1.904228 1.673919 -1.449131 H 2.054853 2.210182 -0.546758 H 2.578270 0.808791 -1.520950 H 2.043089 2.175816 -2.382451 Methanol-30water-NPT-pos-1_03202 FINAL SINGLE POINT ENERGY -115.601979513573 Magnitude (Debye) : 1.68415 O 0.533688 1.305407 -1.425374 H 0.339897 0.340315 -1.189340 C 1.906280 1.673814 -1.454009 H 2.075151 2.217027 -0.555827 H 2.572744 0.803228 -1.543237 H 2.048239 2.175819 -2.384151 Methanol-30water-NPT-pos-1_03203 FINAL SINGLE POINT ENERGY -115.603101936341 Magnitude (Debye) : 1.69266 O 0.539301 1.312021 -1.425030 H 0.361678 0.331136 -1.234719 C 1.907988 1.672535 -1.459381 H 2.101209 2.232267 -0.562963 H 2.565465 0.796910 -1.561477 H 2.056028 2.186737 -2.390877 Methanol-30water-NPT-pos-1_03204 FINAL SINGLE POINT ENERGY -115.605480403886 Magnitude (Debye) : 1.69908 O 0.544404 1.317517 -1.424260 H 0.387900 0.336397 -1.285743 C 1.909536 1.670427 -1.465262 H 2.131585 2.252957 -0.571048 H 2.556867 0.790065 -1.575251 H 2.065994 2.207026 -2.400774 Methanol-30water-NPT-pos-1_03205 FINAL SINGLE POINT ENERGY -115.607459525945 Magnitude (Debye) : 1.70352 O 0.549064 1.322100 -1.423089 H 0.416940 0.352552 -1.340812 C 1.911148 1.668032 -1.471720 H 2.164167 2.275363 -0.583602 H 2.547569 0.782891 -1.584512 H 2.077247 2.233434 -2.410220 Methanol-30water-NPT-pos-1_03206 FINAL SINGLE POINT ENERGY -115.607960052877 Magnitude (Debye) : 1.70752 O 0.553399 1.326225 -1.421558 H 0.446577 0.372247 -1.398241 C 1.913055 1.665936 -1.478855 H 2.196630 2.295951 -0.603214 H 2.538315 0.775547 -1.589574 H 2.088737 2.261986 -2.415622 Methanol-30water-NPT-pos-1_03207 FINAL SINGLE POINT ENERGY -115.607416021852 Magnitude (Debye) : 1.71410 O 0.557533 1.330456 -1.419675 H 0.474599 0.386493 -1.457093 C 1.915462 1.664645 -1.486767 H 2.226880 2.312071 -0.630651 H 2.529875 0.768205 -1.591033 H 2.099496 2.288895 -2.414749 Methanol-30water-NPT-pos-1_03208 FINAL SINGLE POINT ENERGY -115.606844620930 Magnitude (Debye) : 1.72588 O 0.561543 1.335147 -1.417412 H 0.499484 0.389615 -1.517409 C 1.918526 1.664493 -1.495534 H 2.253404 2.322333 -0.664590 H 2.522932 0.761127 -1.589686 H 2.108791 2.311174 -2.407307 Methanol-30water-NPT-pos-1_03209 FINAL SINGLE POINT ENERGY -115.605831041925 Magnitude (Debye) : 1.74295 O 0.565451 1.340163 -1.414765 H 0.520557 0.383631 -1.579151 C 1.922338 1.665596 -1.505205 H 2.275496 2.326753 -0.701737 H 2.518000 0.754734 -1.586435 H 2.116200 2.326984 -2.395012 Methanol-30water-NPT-pos-1_03210 FINAL SINGLE POINT ENERGY -115.603522808981 Magnitude (Debye) : 1.76304 O 0.569257 1.344988 -1.411834 H 0.537474 0.376610 -1.640909 C 1.926913 1.667833 -1.515786 H 2.293328 2.326705 -0.737307 H 2.515381 0.749600 -1.582216 H 2.121652 2.335834 -2.381366 Methanol-30water-NPT-pos-1_03211 FINAL SINGLE POINT ENERGY -115.600664668453 Magnitude (Debye) : 1.78321 O 0.572974 1.349071 -1.408811 H 0.549775 0.377255 -1.700007 C 1.932184 1.670888 -1.527215 H 2.307766 2.324497 -0.765961 H 2.515195 0.746360 -1.577946 H 2.125420 2.338585 -2.371137 Methanol-30water-NPT-pos-1_03212 FINAL SINGLE POINT ENERGY -115.599177963762 Magnitude (Debye) : 1.80073 O 0.576642 1.352060 -1.405910 H 0.556875 0.391227 -1.753555 C 1.938024 1.674356 -1.539313 H 2.319824 2.322467 -0.783302 H 2.517431 0.745539 -1.574471 H 2.128032 2.337110 -2.369399 Methanol-30water-NPT-pos-1_03213 FINAL SINGLE POINT ENERGY -115.600353768861 Magnitude (Debye) : 1.81325 O 0.580328 1.353869 -1.403297 H 0.558223 0.420102 -1.799437 C 1.944306 1.677918 -1.551771 H 2.329928 2.321846 -0.787543 H 2.522028 0.747391 -1.572523 H 2.130057 2.333466 -2.380059 Methanol-30water-NPT-pos-1_03214 FINAL SINGLE POINT ENERGY -115.603497974414 Magnitude (Debye) : 1.81922 O 0.584130 1.354684 -1.401037 H 0.553414 0.461318 -1.837113 C 1.950945 1.681480 -1.564213 H 2.337499 2.322203 -0.780358 H 2.528922 0.751807 -1.572693 H 2.131812 2.328789 -2.404317 Methanol-30water-NPT-pos-1_03215 FINAL SINGLE POINT ENERGY -115.606428264286 Magnitude (Debye) : 1.81884 O 0.588165 1.354946 -1.399056 H 0.542158 0.508394 -1.868298 C 1.957904 1.685192 -1.576315 H 2.341240 2.321958 -0.766243 H 2.538072 0.758336 -1.575420 H 2.133201 2.322680 -2.439972 Methanol-30water-NPT-pos-1_03216 FINAL SINGLE POINT ENERGY -115.607748444991 Magnitude (Debye) : 1.81426 O 0.592572 1.355275 -1.397139 H 0.524124 0.552149 -1.897077 C 1.965154 1.689317 -1.587889 H 2.339868 2.319472 -0.750843 H 2.549429 0.766313 -1.580985 H 2.133823 2.313624 -2.482201 Methanol-30water-NPT-pos-1_03217 FINAL SINGLE POINT ENERGY -115.608286600008 Magnitude (Debye) : 1.80831 O 0.597489 1.356232 -1.395030 H 0.498938 0.584376 -1.928236 C 1.972628 1.694061 -1.598898 H 2.332756 2.313909 -0.739283 H 2.562859 0.775057 -1.589484 H 2.133244 2.300023 -2.525234 Methanol-30water-NPT-pos-1_03218 FINAL SINGLE POINT ENERGY -115.608881468542 Magnitude (Debye) : 1.80264 O 0.603007 1.357989 -1.392667 H 0.466766 0.603048 -1.963526 C 1.980206 1.699461 -1.609415 H 2.320230 2.305603 -0.735062 H 2.578064 0.784051 -1.600808 H 2.131215 2.281062 -2.563922 Methanol-30water-NPT-pos-1_03219 FINAL SINGLE POINT ENERGY -115.608719062527 Magnitude (Debye) : 1.79688 O 0.609108 1.360251 -1.390307 H 0.429200 0.613415 -1.999519 C 1.987721 1.705345 -1.619596 H 2.303607 2.296078 -0.739516 H 2.594529 0.793044 -1.614615 H 2.127756 2.257087 -2.594693 Methanol-30water-NPT-pos-1_03220 FINAL SINGLE POINT ENERGY -115.607344818195 Magnitude (Debye) : 1.78956 O 0.615654 1.362546 -1.388376 H 0.389215 0.623397 -2.029963 C 1.994979 1.711352 -1.629650 H 2.285052 2.287909 -0.751700 H 2.611558 0.802025 -1.630333 H 2.123143 2.229606 -2.616004 Methanol-30water-NPT-pos-1_03221 FINAL SINGLE POINT ENERGY -115.605561733778 Magnitude (Debye) : 1.77924 O 0.622451 1.364505 -1.387246 H 0.350192 0.639081 -2.049426 C 2.001770 1.716990 -1.639791 H 2.267272 2.284385 -0.768733 H 2.628367 0.811110 -1.647162 H 2.117838 2.201116 -2.628508 Methanol-30water-NPT-pos-1_03222 FINAL SINGLE POINT ENERGY -115.604492392245 Magnitude (Debye) : 1.76450 O 0.629307 1.365963 -1.387102 H 0.315000 0.663190 -2.055158 C 2.007897 1.721718 -1.650158 H 2.252980 2.288819 -0.786832 H 2.644233 0.820392 -1.664116 H 2.112399 2.174802 -2.634977 Methanol-30water-NPT-pos-1_03223 FINAL SINGLE POINT ENERGY -115.604704074675 Magnitude (Debye) : 1.74381 O 0.636091 1.366956 -1.387909 H 0.285409 0.695146 -2.047565 C 2.013199 1.725073 -1.660706 H 2.244242 2.303451 -0.803073 H 2.658624 0.829825 -1.680097 H 2.107366 2.154058 -2.639775 Methanol-30water-NPT-pos-1_03224 FINAL SINGLE POINT ENERGY -115.605670247355 Magnitude (Debye) : 1.71623 O 0.642776 1.367706 -1.389407 H 0.261573 0.731423 -2.030240 C 2.017583 1.726820 -1.671170 H 2.241982 2.328406 -0.817049 H 2.671285 0.839176 -1.694026 H 2.103127 2.141774 -2.647543 Methanol-30water-NPT-pos-1_03225 FINAL SINGLE POINT ENERGY -115.606240187149 Magnitude (Debye) : 1.68239 O 0.649478 1.368598 -1.391145 H 0.241663 0.766027 -2.009653 C 2.021037 1.727034 -1.681201 H 2.245952 2.361437 -0.831111 H 2.682249 0.848065 -1.705004 H 2.099805 2.139478 -2.661222 Methanol-30water-NPT-pos-1_03226 FINAL SINGLE POINT ENERGY -115.606193363435 Magnitude (Debye) : 1.64445 O 0.656425 1.370083 -1.392587 H 0.222304 0.792058 -1.993558 C 2.023612 1.726086 -1.690598 H 2.255104 2.398713 -0.848982 H 2.691767 0.856049 -1.712456 H 2.097235 2.146743 -2.680524 Methanol-30water-NPT-pos-1_03227 FINAL SINGLE POINT ENERGY -115.606233626859 Magnitude (Debye) : 1.60592 O 0.663804 1.372466 -1.393355 H 0.200875 0.805126 -1.987311 C 2.025399 1.724516 -1.699424 H 2.268042 2.436005 -0.873966 H 2.700179 0.862750 -1.716195 H 2.095075 2.161314 -2.702171 Methanol-30water-NPT-pos-1_03228 FINAL SINGLE POINT ENERGY -115.606089269227 Magnitude (Debye) : 1.57126 O 0.671557 1.375711 -1.393432 H 0.178494 0.806343 -1.990531 C 2.026511 1.722885 -1.707947 H 2.283359 2.469652 -0.907820 H 2.707772 0.867973 -1.716403 H 2.092973 2.179860 -2.721690 Methanol-30water-NPT-pos-1_03229 FINAL SINGLE POINT ENERGY -115.605118251500 Magnitude (Debye) : 1.54429 O 0.679382 1.379521 -1.393097 H 0.159917 0.801109 -1.998212 C 2.027075 1.721652 -1.716511 H 2.299867 2.497140 -0.950373 H 2.714656 0.871786 -1.713554 H 2.090670 2.198833 -2.735321 Methanol-30water-NPT-pos-1_03230 FINAL SINGLE POINT ENERGY -115.603962634435 Magnitude (Debye) : 1.52692 O 0.686914 1.383559 -1.392671 H 0.150507 0.795356 -2.004682 C 2.027232 1.721100 -1.725440 H 2.316746 2.517406 -0.999605 H 2.720716 0.874525 -1.708332 H 2.088014 2.215096 -2.741143 Methanol-30water-NPT-pos-1_03231 FINAL SINGLE POINT ENERGY -115.603616941060 Magnitude (Debye) : 1.51959 O 0.693885 1.387598 -1.392355 H 0.153811 0.793148 -2.006146 C 2.027116 1.721307 -1.734975 H 2.333632 2.530942 -1.051959 H 2.725634 0.876709 -1.701552 H 2.084917 2.226292 -2.739487 Methanol-30water-NPT-pos-1_03232 FINAL SINGLE POINT ENERGY -115.604274943839 Magnitude (Debye) : 1.52231 O 0.700174 1.391557 -1.392186 H 0.170739 0.795993 -2.001380 C 2.026838 1.722154 -1.745236 H 2.350608 2.539622 -1.102875 H 2.729003 0.878886 -1.694096 H 2.081310 2.231059 -2.732930 Methanol-30water-NPT-pos-1_03233 FINAL SINGLE POINT ENERGY -115.605205659334 Magnitude (Debye) : 1.53465 O 0.705823 1.395500 -1.392032 H 0.199479 0.802725 -1.991775 C 2.026485 1.723385 -1.756184 H 2.368045 2.546109 -1.147634 H 2.730477 0.881451 -1.686857 H 2.077121 2.229136 -2.725964 Methanol-30water-NPT-pos-1_03234 FINAL SINGLE POINT ENERGY -115.605618269942 Magnitude (Debye) : 1.55542 O 0.711026 1.399646 -1.391616 H 0.235739 0.809526 -1.981211 C 2.026134 1.724717 -1.767598 H 2.386229 2.552800 -1.182490 H 2.729920 0.884503 -1.680667 H 2.072291 2.221262 -2.724191 Methanol-30water-NPT-pos-1_03235 FINAL SINGLE POINT ENERGY -115.605813827865 Magnitude (Debye) : 1.58271 O 0.716072 1.404329 -1.390578 H 0.273732 0.810678 -1.975206 C 2.025888 1.725993 -1.779131 H 2.404903 2.560695 -1.205711 H 2.727504 0.887794 -1.676234 H 2.066789 2.208691 -2.732782 Methanol-30water-NPT-pos-1_03236 FINAL SINGLE POINT ENERGY -115.606854661615 Magnitude (Debye) : 1.61445 O 0.721195 1.409836 -1.388648 H 0.308633 0.801241 -1.978211 C 2.025887 1.727278 -1.790439 H 2.423018 2.568953 -1.217976 H 2.723702 0.890766 -1.674100 H 2.060624 2.192370 -2.754449 Methanol-30water-NPT-pos-1_03237 FINAL SINGLE POINT ENERGY -115.608327026990 Magnitude (Debye) : 1.64864 O 0.726406 1.416166 -1.385872 H 0.339229 0.780870 -1.989958 C 2.026298 1.728841 -1.801337 H 2.438956 2.575480 -1.221893 H 2.719186 0.892698 -1.674633 H 2.053863 2.172329 -2.787998 Methanol-30water-NPT-pos-1_03238 FINAL SINGLE POINT ENERGY -115.608556653445 Magnitude (Debye) : 1.68257 O 0.731517 1.422978 -1.382638 H 0.367605 0.754591 -2.004997 C 2.027266 1.731020 -1.811848 H 2.451081 2.578046 -1.221004 H 2.714635 0.892919 -1.678029 H 2.046656 2.147874 -2.828666 Methanol-30water-NPT-pos-1_03239 FINAL SINGLE POINT ENERGY -115.607357433711 Magnitude (Debye) : 1.71318 O 0.736319 1.429794 -1.379452 H 0.396360 0.729465 -2.016173 C 2.028889 1.734066 -1.822130 H 2.458282 2.575234 -1.218806 H 2.710544 0.891042 -1.684347 H 2.039260 2.118398 -2.870004 Methanol-30water-NPT-pos-1_03240 FINAL SINGLE POINT ENERGY -115.606180541401 Magnitude (Debye) : 1.73907 O 0.740693 1.436213 -1.376725 H 0.426711 0.711187 -2.017914 C 2.031207 1.738026 -1.832366 H 2.460297 2.566945 -1.218067 H 2.707078 0.887128 -1.693511 H 2.032003 2.084062 -2.905945 Methanol-30water-NPT-pos-1_03241 FINAL SINGLE POINT ENERGY -115.606173950100 Magnitude (Debye) : 1.76126 O 0.744631 1.442002 -1.374683 H 0.458191 0.702595 -2.007517 C 2.034195 1.742717 -1.842687 H 2.457822 2.554522 -1.220438 H 2.704068 0.881689 -1.705297 H 2.025222 2.046006 -2.932162 Methanol-30water-NPT-pos-1_03242 FINAL SINGLE POINT ENERGY -115.607064946159 Magnitude (Debye) : 1.78206 O 0.748211 1.447124 -1.373350 H 0.488979 0.703249 -1.985368 C 2.037757 1.747748 -1.853153 H 2.452456 2.540630 -1.226315 H 2.701142 0.875550 -1.719298 H 2.019190 2.006229 -2.946727 Methanol-30water-NPT-pos-1_03243 FINAL SINGLE POINT ENERGY -115.607423888383 Magnitude (Debye) : 1.80322 O 0.751575 1.451757 -1.372546 H 0.516304 0.709245 -1.954857 C 2.041746 1.752596 -1.863727 H 2.446460 2.528850 -1.234964 H 2.697933 0.869620 -1.734878 H 2.014063 1.967319 -2.950410 Methanol-30water-NPT-pos-1_03244 FINAL SINGLE POINT ENERGY -115.606313770646 Magnitude (Debye) : 1.82482 O 0.754911 1.456295 -1.371934 H 0.536910 0.713533 -1.921791 C 2.045989 1.756721 -1.874256 H 2.442290 2.522866 -1.245045 H 2.694297 0.864664 -1.751178 H 2.009834 1.932135 -2.946716 Methanol-30water-NPT-pos-1_03245 FINAL SINGLE POINT ENERGY -115.604752976184 Magnitude (Debye) : 1.84493 O 0.758396 1.461208 -1.371144 H 0.547994 0.708197 -1.892305 C 2.050331 1.759688 -1.884423 H 2.441888 2.525274 -1.255511 H 2.690430 0.861153 -1.767160 H 2.006316 1.903430 -2.941393 Methanol-30water-NPT-pos-1_03246 FINAL SINGLE POINT ENERGY -115.604307821554 Magnitude (Debye) : 1.86035 O 0.762120 1.466739 -1.370008 H 0.548579 0.689439 -1.869212 C 2.054671 1.761285 -1.893786 H 2.446051 2.536515 -1.266492 H 2.686879 0.859213 -1.781729 H 2.003179 1.883429 -2.940898 Methanol-30water-NPT-pos-1_03247 FINAL SINGLE POINT ENERGY -115.604646959313 Magnitude (Debye) : 1.86753 O 0.766040 1.472674 -1.368670 H 0.540251 0.661182 -1.850227 C 2.058951 1.761550 -1.901949 H 2.454268 2.554676 -1.279454 H 2.684435 0.858676 -1.793901 H 2.000087 1.873451 -2.949708 Methanol-30water-NPT-pos-1_03248 FINAL SINGLE POINT ENERGY -115.604822102425 Magnitude (Debye) : 1.86337 O 0.770036 1.478502 -1.367430 H 0.526281 0.632452 -1.830566 C 2.063130 1.760718 -1.908801 H 2.465124 2.576311 -1.296509 H 2.683964 0.859205 -1.802991 H 1.996906 1.873718 -2.967893 Methanol-30water-NPT-pos-1_03249 FINAL SINGLE POINT ENERGY -115.604952481536 Magnitude (Debye) : 1.84641 O 0.773995 1.483741 -1.366533 H 0.510126 0.612065 -1.806423 C 2.067153 1.759119 -1.914576 H 2.476902 2.597637 -1.319434 H 2.686206 0.860454 -1.808729 H 1.993798 1.883394 -2.991093 Methanol-30water-NPT-pos-1_03250 FINAL SINGLE POINT ENERGY -115.605811916058 Magnitude (Debye) : 1.81766 O 0.777854 1.488122 -1.366077 H 0.494463 0.605493 -1.776335 C 2.070936 1.757074 -1.919715 H 2.488071 2.615504 -1.348962 H 2.691590 0.862210 -1.811265 H 1.991116 1.900798 -3.012900 Methanol-30water-NPT-pos-1_03251 FINAL SINGLE POINT ENERGY -115.607686618808 Magnitude (Debye) : 1.78039 O 0.781614 1.491637 -1.366008 H 0.480771 0.613949 -1.741092 C 2.074381 1.754826 -1.924669 H 2.497576 2.627965 -1.384502 H 2.700123 0.864487 -1.811095 H 1.989209 1.923669 -3.027559 Methanol-30water-NPT-pos-1_03252 FINAL SINGLE POINT ENERGY -115.609677894379 Magnitude (Debye) : 1.73934 O 0.785358 1.494546 -1.366155 H 0.469064 0.634192 -1.703303 C 2.077391 1.752500 -1.929791 H 2.504990 2.634556 -1.424173 H 2.711378 0.867534 -1.808954 H 1.988265 1.949470 -3.031616 Methanol-30water-NPT-pos-1_03253 FINAL SINGLE POINT ENERGY -115.610302849248 Magnitude (Debye) : 1.69982 O 0.789258 1.497375 -1.366256 H 0.457663 0.658701 -1.666881 C 2.079895 1.750107 -1.935295 H 2.510574 2.636337 -1.465027 H 2.724588 0.871760 -1.805720 H 1.988217 1.975672 -3.024571 Methanol-30water-NPT-pos-1_03254 FINAL SINGLE POINT ENERGY -115.609325750061 Magnitude (Debye) : 1.66593 O 0.793558 1.500800 -1.366034 H 0.443547 0.677528 -1.635985 C 2.081850 1.747552 -1.941228 H 2.515182 2.635598 -1.503453 H 2.738807 0.877561 -1.802317 H 1.988709 2.000041 -3.008957 Methanol-30water-NPT-pos-1_03255 FINAL SINGLE POINT ENERGY -115.607945006092 Magnitude (Debye) : 1.63896 O 0.798444 1.505310 -1.365300 H 0.424294 0.683524 -1.613206 C 2.083257 1.744695 -1.947453 H 2.519918 2.635088 -1.535779 H 2.753091 0.885137 -1.799613 H 1.989112 2.020918 -2.989949 Methanol-30water-NPT-pos-1_03256 FINAL SINGLE POINT ENERGY -115.606452891546 Magnitude (Debye) : 1.61790 O 0.803877 1.510865 -1.364043 H 0.400760 0.677846 -1.598276 C 2.084166 1.741430 -1.953673 H 2.525589 2.636868 -1.559027 H 2.766664 0.894332 -1.798340 H 1.988642 2.037386 -2.974259 Methanol-30water-NPT-pos-1_03257 FINAL SINGLE POINT ENERGY -115.604623436840 Magnitude (Debye) : 1.60100 O 0.809594 1.516963 -1.362369 H 0.377148 0.668732 -1.589011 C 2.084689 1.737798 -1.959539 H 2.532195 2.641288 -1.571568 H 2.779032 0.904563 -1.799027 H 1.986614 2.049105 -2.968023 Methanol-30water-NPT-pos-1_03258 FINAL SINGLE POINT ENERGY -115.603318361957 Magnitude (Debye) : 1.58635 O 0.815278 1.523036 -1.360394 H 0.358327 0.665289 -1.583177 C 2.084975 1.734050 -1.964832 H 2.538810 2.646795 -1.573408 H 2.790012 0.914851 -1.801990 H 1.982747 2.055769 -2.974223 Methanol-30water-NPT-pos-1_03259 FINAL SINGLE POINT ENERGY -115.603430584839 Magnitude (Debye) : 1.57237 O 0.820705 1.528698 -1.358192 H 0.347597 0.673263 -1.579396 C 2.085149 1.730615 -1.969575 H 2.543946 2.650669 -1.565973 H 2.799633 0.923961 -1.807333 H 1.977334 2.056650 -2.991318 Methanol-30water-NPT-pos-1_03260 FINAL SINGLE POINT ENERGY -115.604831525414 Magnitude (Debye) : 1.55872 O 0.825794 1.533813 -1.355780 H 0.345849 0.693880 -1.577246 C 2.085288 1.727956 -1.973972 H 2.546144 2.650162 -1.551585 H 2.807961 0.930653 -1.814991 H 1.971130 2.050780 -3.014255 Methanol-30water-NPT-pos-1_03261 FINAL SINGLE POINT ENERGY -115.606546895561 Magnitude (Debye) : 1.54704 O 0.830614 1.538504 -1.353123 H 0.351390 0.723888 -1.577238 C 2.085420 1.726425 -1.978273 H 2.544496 2.643443 -1.532891 H 2.814880 0.933961 -1.824771 H 1.965055 2.037571 -3.036882 Methanol-30water-NPT-pos-1_03262 FINAL SINGLE POINT ENERGY -115.607617026682 Magnitude (Debye) : 1.54119 O 0.835379 1.543127 -1.350130 H 0.360030 0.756095 -1.580841 C 2.085566 1.726173 -1.982657 H 2.538972 2.630124 -1.512385 H 2.819961 0.933412 -1.836402 H 1.959914 2.017302 -3.054044 Methanol-30water-NPT-pos-1_03263 FINAL SINGLE POINT ENERGY -115.608134938920 Magnitude (Debye) : 1.54594 O 0.840379 1.548154 -1.346678 H 0.366105 0.781425 -1.590209 C 2.085755 1.727123 -1.987185 H 2.530532 2.611399 -1.492064 H 2.822473 0.929084 -1.849541 H 1.956219 1.991249 -3.062748 Methanol-30water-NPT-pos-1_03264 FINAL SINGLE POINT ENERGY -115.608893513022 Magnitude (Debye) : 1.56395 O 0.845788 1.553876 -1.342673 H 0.365383 0.793762 -1.606973 C 2.086029 1.728990 -1.991791 H 2.521015 2.589837 -1.473237 H 2.821546 0.921491 -1.863740 H 1.954105 1.961554 -3.062631 Methanol-30water-NPT-pos-1_03265 FINAL SINGLE POINT ENERGY -115.609068031512 Magnitude (Debye) : 1.59365 O 0.851474 1.560112 -1.338157 H 0.358191 0.794614 -1.630554 C 2.086424 1.731343 -1.996274 H 2.512838 2.568835 -1.456513 H 2.816434 0.911366 -1.878406 H 1.953298 1.930971 -3.056007 Methanol-30water-NPT-pos-1_03266 FINAL SINGLE POINT ENERGY -115.607459532146 Magnitude (Debye) : 1.62929 O 0.857044 1.566308 -1.333318 H 0.348855 0.791725 -1.657969 C 2.086986 1.733711 -2.000315 H 2.508494 2.551750 -1.442087 H 2.806758 0.899442 -1.892806 H 1.953166 1.902520 -3.047412 Methanol-30water-NPT-pos-1_03267 FINAL SINGLE POINT ENERGY -115.605045869884 Magnitude (Debye) : 1.66355 O 0.862076 1.571885 -1.328406 H 0.342308 0.793541 -1.685401 C 2.087768 1.735717 -2.003524 H 2.509967 2.540891 -1.430252 H 2.792644 0.886302 -1.906116 H 1.952881 1.879041 -3.042282 Methanol-30water-NPT-pos-1_03268 FINAL SINGLE POINT ENERGY -115.603846314960 Magnitude (Debye) : 1.69060 O 0.866277 1.576474 -1.323634 H 0.341696 0.805547 -1.709696 C 2.088827 1.737160 -2.005567 H 2.518249 2.536805 -1.421854 H 2.774714 0.872334 -1.917545 H 1.951729 1.862720 -3.044654 Methanol-30water-NPT-pos-1_03269 FINAL SINGLE POINT ENERGY -115.604655004089 Magnitude (Debye) : 1.70746 O 0.869534 1.579970 -1.319126 H 0.347709 0.829315 -1.729114 C 2.090192 1.738026 -2.006314 H 2.533183 2.538232 -1.418324 H 2.753954 0.857768 -1.926460 H 1.949429 1.854815 -3.054962 Methanol-30water-NPT-pos-1_03270 FINAL SINGLE POINT ENERGY -115.606461126724 Magnitude (Debye) : 1.71439 O 0.871915 1.582523 -1.314894 H 0.358556 0.862630 -1.743731 C 2.091852 1.738425 -2.005895 H 2.553697 2.542728 -1.421237 H 2.731548 0.842779 -1.932512 H 1.946229 1.855661 -3.069724 Methanol-30water-NPT-pos-1_03271 FINAL SINGLE POINT ENERGY -115.607709285635 Magnitude (Debye) : 1.71532 O 0.873660 1.584516 -1.310818 H 0.370125 0.899965 -1.755711 C 2.093769 1.738517 -2.004615 H 2.578217 2.547527 -1.431718 H 2.708717 0.827601 -1.935704 H 1.942714 1.864856 -3.083395 Methanol-30water-NPT-pos-1_03272 FINAL SINGLE POINT ENERGY -115.608175861411 Magnitude (Debye) : 1.71708 O 0.875132 1.586477 -1.306670 H 0.376789 0.933888 -1.768990 C 2.095906 1.738443 -2.002820 H 2.605087 2.550259 -1.449995 H 2.686591 0.812602 -1.936392 H 1.939504 1.881453 -3.090748 Methanol-30water-NPT-pos-1_03273 FINAL SINGLE POINT ENERGY -115.608943781857 Magnitude (Debye) : 1.72588 O 0.876650 1.588852 -1.302229 H 0.373823 0.958497 -1.787317 C 2.098227 1.738278 -2.000796 H 2.632885 2.549410 -1.475210 H 2.666115 0.798308 -1.935227 H 1.937035 1.904122 -3.088466 Methanol-30water-NPT-pos-1_03274 FINAL SINGLE POINT ENERGY -115.609961499041 Magnitude (Debye) : 1.74364 O 0.878289 1.591758 -1.297474 H 0.360610 0.973369 -1.811107 C 2.100692 1.738004 -1.998718 H 2.660638 2.544503 -1.505443 H 2.648010 0.785350 -1.933080 H 1.935435 1.931319 -3.075799 Methanol-30water-NPT-pos-1_03275 FINAL SINGLE POINT ENERGY -115.609775131285 Magnitude (Debye) : 1.76709 O 0.879848 1.594976 -1.292636 H 0.341117 0.983464 -1.836545 C 2.103252 1.737519 -1.996637 H 2.687934 2.536079 -1.537912 H 2.632782 0.774350 -1.930966 H 1.934464 1.961492 -3.054654 Methanol-30water-NPT-pos-1_03276 FINAL SINGLE POINT ENERGY -115.607981068168 Magnitude (Debye) : 1.78992 O 0.881033 1.598201 -1.288049 H 0.321013 0.995105 -1.858123 C 2.105855 1.736665 -1.994478 H 2.714882 2.525417 -1.569315 H 2.620757 0.765772 -1.929961 H 1.933529 1.993290 -3.029214 Methanol-30water-NPT-pos-1_03277 FINAL SINGLE POINT ENERGY -115.605792997099 Magnitude (Debye) : 1.80569 O 0.881633 1.601237 -1.283969 H 0.304866 1.012722 -1.871442 C 2.108455 1.735283 -1.992085 H 2.741831 2.513996 -1.596300 H 2.612109 0.759784 -1.931118 H 1.931796 2.025685 -3.004891 Methanol-30water-NPT-pos-1_03278 FINAL SINGLE POINT ENERGY -115.604670022094 Magnitude (Debye) : 1.81007 O 0.881591 1.604040 -1.280499 H 0.294953 1.037867 -1.874477 C 2.111007 1.733284 -1.989306 H 2.768891 2.502823 -1.615985 H 2.606861 0.756170 -1.935368 H 1.928476 2.057827 -2.986506 Methanol-30water-NPT-pos-1_03279 FINAL SINGLE POINT ENERGY -115.604876474878 Magnitude (Debye) : 1.80212 O 0.881013 1.606705 -1.277565 H 0.291000 1.069333 -1.867880 C 2.113470 1.730720 -1.986119 H 2.795482 2.491971 -1.626376 H 2.604877 0.754332 -1.943444 H 1.923238 2.088637 -2.976306 Methanol-30water-NPT-pos-1_03280 FINAL SINGLE POINT ENERGY -115.605358614891 Magnitude (Debye) : 1.78474 O 0.880178 1.609450 -1.274931 H 0.290142 1.103553 -1.854968 C 2.115807 1.727813 -1.982687 H 2.820235 2.480611 -1.626547 H 2.605847 0.753416 -1.955835 H 1.916477 2.116487 -2.973174 Methanol-30water-NPT-pos-1_03281 FINAL SINGLE POINT ENERGY -115.605291405766 Magnitude (Debye) : 1.76381 O 0.879508 1.612571 -1.272236 H 0.287326 1.135395 -1.841180 C 2.117993 1.724891 -1.979298 H 2.841287 2.467463 -1.616542 H 2.609246 0.752542 -1.972755 H 1.909236 2.139400 -2.973617 Methanol-30water-NPT-pos-1_03282 FINAL SINGLE POINT ENERGY -115.605304382051 Magnitude (Debye) : 1.74588 O 0.879441 1.616335 -1.269118 H 0.277198 1.160044 -1.832110 C 2.120018 1.722270 -1.976244 H 2.856808 2.451369 -1.597134 H 2.614282 0.751080 -1.994125 H 1.902854 2.155656 -2.973601 Methanol-30water-NPT-pos-1_03283 FINAL SINGLE POINT ENERGY -115.606154907308 Magnitude (Debye) : 1.73554 O 0.880204 1.620811 -1.265423 H 0.257623 1.175640 -1.830181 C 2.121876 1.720144 -1.973723 H 2.865481 2.431697 -1.569548 H 2.619877 0.748852 -2.019555 H 1.898607 2.164371 -2.970024 Methanol-30water-NPT-pos-1_03284 FINAL SINGLE POINT ENERGY -115.607087017535 Magnitude (Debye) : 1.73391 O 0.881671 1.625805 -1.261312 H 0.231781 1.184290 -1.832943 C 2.123565 1.718538 -1.971801 H 2.866817 2.408518 -1.535229 H 2.624747 0.746151 -2.048333 H 1.897443 2.165840 -2.961499 Methanol-30water-NPT-pos-1_03285 FINAL SINGLE POINT ENERGY -115.607247126707 Magnitude (Debye) : 1.73836 O 0.883492 1.630994 -1.257127 H 0.206130 1.190080 -1.835225 C 2.125085 1.717318 -1.970405 H 2.861263 2.382565 -1.495677 H 2.627584 0.743559 -2.079426 H 1.899826 2.161644 -2.948624 Methanol-30water-NPT-pos-1_03286 FINAL SINGLE POINT ENERGY -115.606883346538 Magnitude (Debye) : 1.74404 O 0.885314 1.636081 -1.253188 H 0.186790 1.196553 -1.832373 C 2.126440 1.716236 -1.969330 H 2.850100 2.355000 -1.452364 H 2.627268 0.741659 -2.111531 H 1.905666 2.154554 -2.933871 Methanol-30water-NPT-pos-1_03287 FINAL SINGLE POINT ENERGY -115.606740876915 Magnitude (Debye) : 1.74611 O 0.886907 1.640868 -1.249691 H 0.177447 1.205550 -1.821911 C 2.127622 1.714990 -1.968262 H 2.835140 2.327064 -1.406755 H 2.623040 0.740755 -2.143170 H 1.914403 2.148161 -2.920963 Methanol-30water-NPT-pos-1_03288 FINAL SINGLE POINT ENERGY -115.607184789979 Magnitude (Debye) : 1.74151 O 0.888201 1.645269 -1.246676 H 0.178724 1.217063 -1.803876 C 2.128614 1.713317 -1.966857 H 2.818328 2.299726 -1.360433 H 2.614586 0.740706 -2.172839 H 1.925286 2.146129 -2.913528 Methanol-30water-NPT-pos-1_03289 FINAL SINGLE POINT ENERGY -115.607810298445 Magnitude (Debye) : 1.72962 O 0.889297 1.649311 -1.244033 H 0.188070 1.229319 -1.780734 C 2.129377 1.711086 -1.964867 H 2.801430 2.273489 -1.315242 H 2.602027 0.740912 -2.199200 H 1.937816 2.151196 -2.913246 Methanol-30water-NPT-pos-1_03290 FINAL SINGLE POINT ENERGY -115.607759222264 Magnitude (Debye) : 1.71243 O 0.890456 1.653140 -1.241536 H 0.200005 1.238973 -1.757019 C 2.129859 1.708355 -1.962249 H 2.785910 2.248406 -1.273305 H 2.585832 0.740454 -2.221252 H 1.952019 2.164389 -2.918599 Methanol-30water-NPT-pos-1_03291 FINAL SINGLE POINT ENERGY -115.607013205854 Magnitude (Debye) : 1.69396 O 0.892006 1.656967 -1.238910 H 0.207653 1.241924 -1.738055 C 2.130015 1.705342 -1.959151 H 2.772980 2.224239 -1.236826 H 2.566674 0.738318 -2.238421 H 1.968315 2.184968 -2.925315 Methanol-30water-NPT-pos-1_03292 FINAL SINGLE POINT ENERGY -115.606542195061 Magnitude (Debye) : 1.67876 O 0.894122 1.660938 -1.235988 H 0.206354 1.235339 -1.727311 C 2.129820 1.702328 -1.955799 H 2.763704 2.200663 -1.207740 H 2.545267 0.733655 -2.250559 H 1.987131 2.211029 -2.928161 Methanol-30water-NPT-pos-1_03293 FINAL SINGLE POINT ENERGY -115.606439994406 Magnitude (Debye) : 1.66976 O 0.896618 1.665006 -1.232854 H 0.197116 1.219746 -1.724113 C 2.129293 1.699555 -1.952395 H 2.759075 2.177421 -1.187340 H 2.522254 0.726038 -2.257872 H 2.008596 2.240260 -2.922747 Methanol-30water-NPT-pos-1_03294 FINAL SINGLE POINT ENERGY -115.606149840117 Magnitude (Debye) : 1.66674 O 0.899018 1.668948 -1.229785 H 0.185791 1.198787 -1.724446 C 2.128488 1.697166 -1.949072 H 2.760035 2.154398 -1.176026 H 2.498138 0.715633 -2.260833 H 2.032436 2.270522 -2.906600 Methanol-30water-NPT-pos-1_03295 FINAL SINGLE POINT ENERGY -115.605907311536 Magnitude (Debye) : 1.66710 O 0.900816 1.672512 -1.227085 H 0.179099 1.177000 -1.723803 C 2.127492 1.695175 -1.945872 H 2.767432 2.131604 -1.173210 H 2.473289 0.703230 -2.260119 H 2.058003 2.300238 -2.879526 Methanol-30water-NPT-pos-1_03296 FINAL SINGLE POINT ENERGY -115.606325467211 Magnitude (Debye) : 1.66799 O 0.901665 1.675524 -1.224950 H 0.181696 1.157984 -1.719125 C 2.126402 1.693471 -1.942733 H 2.781888 2.109061 -1.177422 H 2.447999 0.690107 -2.256579 H 2.084349 2.328628 -2.843547 Methanol-30water-NPT-pos-1_03297 FINAL SINGLE POINT ENERGY -115.607498914113 Magnitude (Debye) : 1.66776 O 0.901430 1.677925 -1.223430 H 0.195233 1.143620 -1.709344 C 2.125314 1.691834 -1.939485 H 2.803584 2.086635 -1.186613 H 2.422553 0.677749 -2.251237 H 2.110352 2.355816 -2.802484 Methanol-30water-NPT-pos-1_03298 FINAL SINGLE POINT ENERGY -115.608748105720 Magnitude (Debye) : 1.66646 O 0.900195 1.679785 -1.222431 H 0.218308 1.133768 -1.695351 C 2.124328 1.690007 -1.935877 H 2.831997 2.063896 -1.198612 H 2.397291 0.667515 -2.245301 H 2.134870 2.382635 -2.761110 Methanol-30water-NPT-pos-1_03299 FINAL SINGLE POINT ENERGY -115.609179537306 Magnitude (Debye) : 1.66595 O 0.898238 1.681316 -1.221726 H 0.246690 1.126074 -1.679823 C 2.123575 1.687788 -1.931655 H 2.865703 2.040085 -1.211584 H 2.372641 0.660340 -2.240161 H 2.156886 2.409984 -2.723834 Methanol-30water-NPT-pos-1_03300 FINAL SINGLE POINT ENERGY -115.608435657655 Magnitude (Debye) : 1.66945 O 0.895978 1.682848 -1.221002 H 0.274186 1.116234 -1.666683 C 2.123232 1.685137 -1.926655 H 2.902363 2.014240 -1.224289 H 2.349089 0.656537 -2.237332 H 2.175553 2.437866 -2.693349 Methanol-30water-NPT-pos-1_03301 FINAL SINGLE POINT ENERGY -115.607196145686 Magnitude (Debye) : 1.68022 O 0.893825 1.684713 -1.219958 H 0.294965 1.099656 -1.659573 C 2.123505 1.682205 -1.920856 H 2.939009 1.985459 -1.236047 H 2.327116 0.655777 -2.238348 H 2.190164 2.464784 -2.670045 Methanol-30water-NPT-pos-1_03302 FINAL SINGLE POINT ENERGY -115.606095217905 Magnitude (Debye) : 1.69986 O 0.891961 1.687048 -1.218460 H 0.306873 1.074644 -1.659553 C 2.124601 1.679276 -1.914366 H 2.972551 1.953183 -1.246495 H 2.307118 0.657258 -2.244612 H 2.200169 2.488062 -2.652535 Methanol-30water-NPT-pos-1_03303 FINAL SINGLE POINT ENERGY -115.604820853116 Magnitude (Debye) : 1.72711 O 0.890281 1.689671 -1.216613 H 0.312584 1.044298 -1.664158 C 2.126674 1.676644 -1.907369 H 3.000366 1.917372 -1.255303 H 2.289331 0.660093 -2.257208 H 2.205292 2.504859 -2.638741 Methanol-30water-NPT-pos-1_03304 FINAL SINGLE POINT ENERGY -115.603408677954 Magnitude (Debye) : 1.75798 O 0.888545 1.692209 -1.214658 H 0.317083 1.014722 -1.669088 C 2.129787 1.674492 -1.900086 H 3.020761 1.878534 -1.261964 H 2.273777 0.663757 -2.276708 H 2.205660 2.513175 -2.626821 Methanol-30water-NPT-pos-1_03305 FINAL SINGLE POINT ENERGY -115.602715040454 Magnitude (Debye) : 1.78769 O 0.886571 1.694289 -1.212830 H 0.324554 0.991796 -1.670509 C 2.133882 1.672817 -1.892745 H 3.033213 1.837621 -1.265705 H 2.260263 0.668408 -2.302989 H 2.201851 2.512464 -2.615666 Methanol-30water-NPT-pos-1_03306 FINAL SINGLE POINT ENERGY -115.603315301008 Magnitude (Debye) : 1.81277 O 0.884321 1.695663 -1.211269 H 0.336933 0.979171 -1.666244 C 2.138769 1.671418 -1.885561 H 3.038385 1.795835 -1.265513 H 2.248435 0.674882 -2.335144 H 2.194873 2.503844 -2.605054 Methanol-30water-NPT-pos-1_03307 FINAL SINGLE POINT ENERGY -115.604805877745 Magnitude (Debye) : 1.83219 O 0.881896 1.696249 -1.209993 H 0.353705 0.977497 -1.656071 C 2.144147 1.669941 -1.878724 H 3.037885 1.754415 -1.260302 H 2.237880 0.684340 -2.371544 H 2.186064 2.489996 -2.595568 Methanol-30water-NPT-pos-1_03308 FINAL SINGLE POINT ENERGY -115.606009210948 Magnitude (Debye) : 1.84714 O 0.879535 1.696161 -1.208900 H 0.372072 0.984150 -1.641717 C 2.149663 1.667977 -1.872384 H 3.033770 1.714461 -1.249215 H 2.228242 0.697752 -2.410058 H 2.176965 2.474712 -2.588284 Methanol-30water-NPT-pos-1_03309 FINAL SINGLE POINT ENERGY -115.606049217023 Magnitude (Debye) : 1.85997 O 0.877578 1.695696 -1.207784 H 0.387372 0.993446 -1.626597 C 2.154985 1.665173 -1.866653 H 3.027872 1.676827 -1.232014 H 2.219294 0.715457 -2.448371 H 2.169162 2.462027 -2.584140 Methanol-30water-NPT-pos-1_03310 FINAL SINGLE POINT ENERGY -115.605341523180 Magnitude (Debye) : 1.87277 O 0.876393 1.695245 -1.206407 H 0.394355 0.998288 -1.614762 C 2.159867 1.661338 -1.861616 H 3.021185 1.642138 -1.209422 H 2.210966 0.736921 -2.484325 H 2.164142 2.455099 -2.583111 Methanol-30water-NPT-pos-1_03311 FINAL SINGLE POINT ENERGY -115.604887369348 Magnitude (Debye) : 1.88616 O 0.876209 1.695049 -1.204635 H 0.389808 0.994027 -1.608695 C 2.164160 1.656497 -1.857350 H 3.013662 1.610874 -1.183185 H 2.203336 0.760749 -2.516208 H 2.163195 2.455350 -2.583644 Methanol-30water-NPT-pos-1_03312 FINAL SINGLE POINT ENERGY -115.604385839335 Magnitude (Debye) : 1.89863 O 0.876973 1.694989 -1.202568 H 0.374871 0.981972 -1.607463 C 2.167802 1.650870 -1.853921 H 3.004544 1.583428 -1.155779 H 2.196595 0.784879 -2.542972 H 2.167348 2.462379 -2.582841 Methanol-30water-NPT-pos-1_03313 FINAL SINGLE POINT ENERGY -115.603173071964 Magnitude (Debye) : 1.90654 O 0.878403 1.694667 -1.200484 H 0.354296 0.968281 -1.607539 C 2.170779 1.644804 -1.851370 H 2.992964 1.560093 -1.129866 H 2.190999 0.806937 -2.564303 H 2.177280 2.474569 -2.577310 Methanol-30water-NPT-pos-1_03314 FINAL SINGLE POINT ENERGY -115.601943915365 Magnitude (Debye) : 1.90535 O 0.880165 1.693665 -1.198683 H 0.333582 0.959713 -1.605253 C 2.173093 1.638681 -1.849683 H 2.978507 1.540972 -1.107722 H 2.186808 0.824656 -2.580526 H 2.193243 2.489869 -2.564143 Methanol-30water-NPT-pos-1_03315 FINAL SINGLE POINT ENERGY -115.601992400988 Magnitude (Debye) : 1.89186 O 0.882007 1.691730 -1.197376 H 0.316852 0.960638 -1.598408 C 2.174732 1.632831 -1.848792 H 2.961526 1.525881 -1.090800 H 2.184229 0.836306 -2.592348 H 2.215021 2.506372 -2.541573 Methanol-30water-NPT-pos-1_03316 FINAL SINGLE POINT ENERGY -115.603743276568 Magnitude (Debye) : 1.86565 O 0.883801 1.688811 -1.196641 H 0.306032 0.972124 -1.586694 C 2.175663 1.627480 -1.848593 H 2.943202 1.514276 -1.079493 H 2.183380 0.841054 -2.600509 H 2.241944 2.522637 -2.509230 Methanol-30water-NPT-pos-1_03317 FINAL SINGLE POINT ENERGY -115.606269085055 Magnitude (Debye) : 1.82925 O 0.885558 1.685063 -1.196430 H 0.300591 0.991958 -1.571600 C 2.175835 1.622719 -1.848974 H 2.925406 1.505249 -1.073115 H 2.184286 0.839144 -2.605511 H 2.272970 2.537845 -2.468126 Methanol-30water-NPT-pos-1_03318 FINAL SINGLE POINT ENERGY -115.608055371008 Magnitude (Debye) : 1.78735 O 0.887437 1.680824 -1.196581 H 0.297478 1.015026 -1.556137 C 2.175213 1.618515 -1.849825 H 2.910346 1.497588 -1.070147 H 2.186885 0.831839 -2.607545 H 2.306807 2.551832 -2.420420 Methanol-30water-NPT-pos-1_03319 FINAL SINGLE POINT ENERGY -115.608482729626 Magnitude (Debye) : 1.74538 O 0.889701 1.676533 -1.196871 H 0.291816 1.034578 -1.544139 C 2.173805 1.614742 -1.851021 H 2.900024 1.489907 -1.068747 H 2.191049 0.821112 -2.606620 H 2.342049 2.564926 -2.369003 Methanol-30water-NPT-pos-1_03320 FINAL SINGLE POINT ENERGY -115.608227083744 Magnitude (Debye) : 1.70788 O 0.892565 1.672552 -1.197111 H 0.279329 1.045180 -1.538718 C 2.171704 1.611240 -1.852399 H 2.895610 1.480839 -1.067436 H 2.196585 0.809202 -2.602830 H 2.377251 2.577547 -2.316954 Methanol-30water-NPT-pos-1_03321 FINAL SINGLE POINT ENERGY -115.607536685432 Magnitude (Debye) : 1.67791 O 0.895992 1.668953 -1.197263 H 0.259760 1.046073 -1.540489 C 2.169117 1.607884 -1.853730 H 2.897008 1.469247 -1.065652 H 2.203254 0.798171 -2.596597 H 2.410950 2.589686 -2.267048 Methanol-30water-NPT-pos-1_03322 FINAL SINGLE POINT ENERGY -115.605792597330 Magnitude (Debye) : 1.65669 O 0.899648 1.665517 -1.197451 H 0.237646 1.041336 -1.547425 C 2.166369 1.604639 -1.854743 H 2.902871 1.454391 -1.063856 H 2.210786 0.789570 -2.588817 H 2.441660 2.600602 -2.221489 Methanol-30water-NPT-pos-1_03323 FINAL SINGLE POINT ENERGY -115.603248236608 Magnitude (Debye) : 1.64314 O 0.903092 1.661932 -1.197856 H 0.219415 1.036634 -1.556531 C 2.163860 1.601556 -1.855147 H 2.911045 1.435998 -1.063152 H 2.218883 0.784272 -2.580846 H 2.467936 2.608957 -2.181917 Methanol-30water-NPT-pos-1_03324 FINAL SINGLE POINT ENERGY -115.601217810875 Magnitude (Debye) : 1.63457 O 0.905973 1.657971 -1.198616 H 0.210185 1.036259 -1.565431 C 2.161989 1.598730 -1.854679 H 2.919213 1.414240 -1.064702 H 2.227207 0.782496 -2.574355 H 2.488525 2.613342 -2.149530 Methanol-30water-NPT-pos-1_03325 FINAL SINGLE POINT ENERGY -115.600779412737 Magnitude (Debye) : 1.62861 O 0.908119 1.653553 -1.199775 H 0.212263 1.042000 -1.573045 C 2.161082 1.596236 -1.853129 H 2.925443 1.389656 -1.069231 H 2.235351 0.783993 -2.571060 H 2.502581 2.612860 -2.125184 Methanol-30water-NPT-pos-1_03326 FINAL SINGLE POINT ENERGY -115.601894077331 Magnitude (Debye) : 1.62470 O 0.909563 1.648741 -1.201275 H 0.224754 1.053018 -1.579748 C 2.161344 1.594067 -1.850383 H 2.928530 1.363036 -1.076762 H 2.242816 0.788349 -2.572404 H 2.509828 2.607548 -2.109420 Methanol-30water-NPT-pos-1_03327 FINAL SINGLE POINT ENERGY -115.603551536717 Magnitude (Debye) : 1.62466 O 0.910527 1.643733 -1.202957 H 0.243635 1.066021 -1.587392 C 2.162847 1.592113 -1.846443 H 2.928169 1.335300 -1.086571 H 2.248999 0.795288 -2.579249 H 2.510658 2.598528 -2.102460 Methanol-30water-NPT-pos-1_03328 FINAL SINGLE POINT ENERGY -115.604950035657 Magnitude (Debye) : 1.63146 O 0.911378 1.638821 -1.204588 H 0.262589 1.076009 -1.599013 C 2.165532 1.590165 -1.841442 H 2.924955 1.307376 -1.097294 H 2.253229 0.804838 -2.591667 H 2.506087 2.587865 -2.104182 Methanol-30water-NPT-pos-1_03329 FINAL SINGLE POINT ENERGY -115.606343193526 Magnitude (Debye) : 1.64718 O 0.912464 1.634261 -1.205943 H 0.275535 1.078354 -1.617606 C 2.169229 1.587971 -1.835627 H 2.920223 1.280102 -1.107198 H 2.254845 0.817283 -2.608906 H 2.497562 2.578067 -2.114059 Methanol-30water-NPT-pos-1_03330 FINAL SINGLE POINT ENERGY -115.607843071711 Magnitude (Debye) : 1.67151 O 0.913894 1.630098 -1.206945 H 0.280329 1.071874 -1.643926 C 2.173712 1.585321 -1.829342 H 2.915711 1.254207 -1.114568 H 2.253317 0.832938 -2.629527 H 2.486619 2.571246 -2.131045 Methanol-30water-NPT-pos-1_03331 FINAL SINGLE POINT ENERGY -115.608520160019 Magnitude (Debye) : 1.70188 O 0.915466 1.626102 -1.207745 H 0.280010 1.059905 -1.675295 C 2.178753 1.582140 -1.822991 H 2.913069 1.230402 -1.118186 H 2.248379 0.851874 -2.651672 H 2.474551 2.568260 -2.153435 Methanol-30water-NPT-pos-1_03332 FINAL SINGLE POINT ENERGY -115.607910764950 Magnitude (Debye) : 1.73421 O 0.916849 1.621929 -1.208629 H 0.280046 1.047960 -1.706986 C 2.184178 1.578526 -1.816991 H 2.913363 1.209524 -1.117742 H 2.240108 0.873704 -2.673374 H 2.462260 2.568357 -2.178808 Methanol-30water-NPT-pos-1_03333 FINAL SINGLE POINT ENERGY -115.606709411402 Magnitude (Debye) : 1.76413 O 0.917788 1.617294 -1.209875 H 0.284989 1.040771 -1.734525 C 2.189880 1.574712 -1.811724 H 2.916780 1.192621 -1.113969 H 2.228942 0.897486 -2.692846 H 2.450353 2.569612 -2.204207 Methanol-30water-NPT-pos-1_03334 FINAL SINGLE POINT ENERGY -115.605862727484 Magnitude (Debye) : 1.78829 O 0.918194 1.612055 -1.211645 H 0.296958 1.040846 -1.755099 C 2.195785 1.570980 -1.807484 H 2.922696 1.180861 -1.108412 H 2.215625 0.921741 -2.708707 H 2.439343 2.569859 -2.226556 Methanol-30water-NPT-pos-1_03335 FINAL SINGLE POINT ENERGY -115.605673481401 Magnitude (Debye) : 1.80537 O 0.918146 1.606215 -1.213948 H 0.315361 1.048163 -1.768125 C 2.201814 1.567586 -1.804456 H 2.930048 1.175273 -1.102924 H 2.201106 0.944572 -2.720144 H 2.429791 2.567549 -2.243141 Methanol-30water-NPT-pos-1_03336 FINAL SINGLE POINT ENERGY -115.605637150094 Magnitude (Debye) : 1.81642 O 0.917884 1.599919 -1.216621 H 0.337017 1.060232 -1.775489 C 2.207855 1.564724 -1.802712 H 2.937816 1.176451 -1.099123 H 2.186451 0.963865 -2.726984 H 2.422342 2.562256 -2.252030 Methanol-30water-NPT-pos-1_03337 FINAL SINGLE POINT ENERGY -115.605204443458 Magnitude (Debye) : 1.82414 O 0.917767 1.593433 -1.219346 H 0.356650 1.072529 -1.781377 C 2.213744 1.562508 -1.802232 H 2.945411 1.184340 -1.097974 H 2.172754 0.977551 -2.729644 H 2.417696 2.554823 -2.252332 Methanol-30water-NPT-pos-1_03338 FINAL SINGLE POINT ENERGY -115.604778141320 Magnitude (Debye) : 1.83084 O 0.918178 1.587055 -1.221747 H 0.368530 1.080022 -1.790888 C 2.219274 1.560966 -1.802927 H 2.952863 1.198171 -1.099591 H 2.161087 0.983925 -2.728937 H 2.416522 2.547223 -2.244305 Methanol-30water-NPT-pos-1_03339 FINAL SINGLE POINT ENERGY -115.605051721113 Magnitude (Debye) : 1.83643 O 0.919334 1.580942 -1.223589 H 0.369519 1.079993 -1.806954 C 2.224204 1.560041 -1.804679 H 2.960778 1.216559 -1.103283 H 2.152482 0.981972 -2.725772 H 2.419337 2.542159 -2.229279 Methanol-30water-NPT-pos-1_03340 FINAL SINGLE POINT ENERGY -115.605486211575 Magnitude (Debye) : 1.83864 O 0.921161 1.575007 -1.224939 H 0.361236 1.073964 -1.827834 C 2.228312 1.559626 -1.807377 H 2.970056 1.237759 -1.107845 H 2.147921 0.971624 -2.720856 H 2.426345 2.542323 -2.209351 Methanol-30water-NPT-pos-1_03341 FINAL SINGLE POINT ENERGY -115.605350581706 Magnitude (Debye) : 1.83479 O 0.923387 1.569000 -1.226106 H 0.348688 1.066302 -1.848298 C 2.231450 1.559618 -1.810938 H 2.981412 1.260010 -1.112040 H 2.148307 0.953857 -2.714521 H 2.437262 2.549373 -2.186866 Methanol-30water-NPT-pos-1_03342 FINAL SINGLE POINT ENERGY -115.604909559454 Magnitude (Debye) : 1.82338 O 0.925736 1.562695 -1.227428 H 0.337130 1.061326 -1.862952 C 2.233604 1.559985 -1.815303 H 2.994865 1.281850 -1.115121 H 2.154378 0.930554 -2.706742 H 2.451169 2.563026 -2.163907 Methanol-30water-NPT-pos-1_03343 FINAL SINGLE POINT ENERGY -115.604756072930 Magnitude (Debye) : 1.80473 O 0.928054 1.555974 -1.229131 H 0.330088 1.061596 -1.868466 C 2.234916 1.560787 -1.820394 H 3.009457 1.302267 -1.117100 H 2.166578 0.904176 -2.697311 H 2.466523 2.580875 -2.142085 Methanol-30water-NPT-pos-1_03344 FINAL SINGLE POINT ENERGY -115.605007829318 Magnitude (Debye) : 1.78065 O 0.930330 1.548845 -1.231265 H 0.328725 1.067523 -1.864286 C 2.235644 1.562138 -1.826077 H 3.023410 1.320649 -1.118623 H 2.184939 0.877338 -2.686070 H 2.481374 2.599169 -2.122654 Methanol-30water-NPT-pos-1_03345 FINAL SINGLE POINT ENERGY -115.605253442340 Magnitude (Debye) : 1.75413 O 0.932699 1.541428 -1.233707 H 0.331727 1.077475 -1.852653 C 2.236096 1.564141 -1.832155 H 3.034652 1.336633 -1.120538 H 2.209034 0.852427 -2.673108 H 2.493727 2.614082 -2.106754 Methanol-30water-NPT-pos-1_03346 FINAL SINGLE POINT ENERGY -115.605043475684 Magnitude (Debye) : 1.72896 O 0.935420 1.533933 -1.236181 H 0.335474 1.088106 -1.838223 C 2.236553 1.566837 -1.838395 H 3.041444 1.349980 -1.123416 H 2.238002 0.831326 -2.658875 H 2.501910 2.622807 -2.095536 Methanol-30water-NPT-pos-1_03347 FINAL SINGLE POINT ENERGY -115.604629867205 Magnitude (Debye) : 1.70888 O 0.938812 1.526606 -1.238337 H 0.335055 1.095321 -1.826792 C 2.237215 1.570175 -1.844560 H 3.042845 1.360534 -1.127216 H 2.270653 0.815266 -2.644205 H 2.504835 2.624189 -2.090177 Methanol-30water-NPT-pos-1_03348 FINAL SINGLE POINT ENERGY -115.604693281532 Magnitude (Debye) : 1.69606 O 0.943097 1.519617 -1.239922 H 0.326804 1.096200 -1.822673 C 2.238171 1.574004 -1.850444 H 3.038932 1.368239 -1.131192 H 2.305579 0.804783 -2.630248 H 2.502136 2.618953 -2.091820 Methanol-30water-NPT-pos-1_03349 FINAL SINGLE POINT ENERGY -115.604997208579 Magnitude (Debye) : 1.69031 O 0.948228 1.512952 -1.240944 H 0.311109 1.090836 -1.826126 C 2.239404 1.578085 -1.855890 H 3.030755 1.373226 -1.134015 H 2.341298 0.799767 -2.618341 H 2.494190 2.609595 -2.101502 Methanol-30water-NPT-pos-1_03350 FINAL SINGLE POINT ENERGY -115.604742896671 Magnitude (Debye) : 1.68943 O 0.953892 1.506434 -1.241657 H 0.292460 1.082077 -1.833623 C 2.240834 1.582121 -1.860801 H 3.020037 1.375916 -1.134130 H 2.376357 0.799600 -2.609806 H 2.481965 2.599833 -2.120035 Methanol-30water-NPT-pos-1_03351 FINAL SINGLE POINT ENERGY -115.604153567965 Magnitude (Debye) : 1.69027 O 0.959695 1.499853 -1.242402 H 0.276670 1.073525 -1.840567 C 2.242378 1.585827 -1.865135 H 3.008683 1.377138 -1.130280 H 2.409415 0.803346 -2.605710 H 2.466688 2.593448 -2.147767 Methanol-30water-NPT-pos-1_03352 FINAL SINGLE POINT ENERGY -115.604204372646 Magnitude (Debye) : 1.68998 O 0.965319 1.493057 -1.243450 H 0.268280 1.067913 -1.843558 C 2.244016 1.589038 -1.868897 H 2.998225 1.378179 -1.122052 H 2.439283 0.809976 -2.606616 H 2.449393 2.592657 -2.184200 Methanol-30water-NPT-pos-1_03353 FINAL SINGLE POINT ENERGY -115.605271378794 Magnitude (Debye) : 1.68686 O 0.970597 1.485978 -1.244943 H 0.269431 1.066515 -1.841231 C 2.245812 1.591772 -1.872143 H 2.989470 1.380697 -1.110197 H 2.464937 0.818560 -2.612402 H 2.430618 2.596927 -2.227613 Methanol-30water-NPT-pos-1_03354 FINAL SINGLE POINT ENERGY -115.606715191365 Magnitude (Debye) : 1.68084 O 0.975520 1.478630 -1.246879 H 0.279619 1.069074 -1.834347 C 2.247886 1.594211 -1.874984 H 2.982525 1.386474 -1.096525 H 2.485531 0.828361 -2.622214 H 2.410487 2.603222 -2.275033 Methanol-30water-NPT-pos-1_03355 FINAL SINGLE POINT ENERGY -115.607558738852 Magnitude (Debye) : 1.67357 O 0.980234 1.471103 -1.249110 H 0.295758 1.073878 -1.825660 C 2.250349 1.596602 -1.877580 H 2.977130 1.397102 -1.083424 H 2.500441 0.838802 -2.634601 H 2.389037 2.607513 -2.322726 Methanol-30water-NPT-pos-1_03356 FINAL SINGLE POINT ENERGY -115.607449630124 Magnitude (Debye) : 1.66834 O 0.985008 1.463553 -1.251375 H 0.312710 1.078085 -1.819460 C 2.253248 1.599162 -1.880116 H 2.973080 1.413711 -1.073239 H 2.509336 0.849339 -2.647781 H 2.366493 2.606417 -2.366951 Methanol-30water-NPT-pos-1_03357 FINAL SINGLE POINT ENERGY -115.607041055681 Magnitude (Debye) : 1.66894 O 0.990137 1.456147 -1.253381 H 0.324937 1.078664 -1.820258 C 2.256539 1.602026 -1.882782 H 2.970528 1.436833 -1.067741 H 2.512258 0.859301 -2.659975 H 2.343355 2.598201 -2.404655 Methanol-30water-NPT-pos-1_03358 FINAL SINGLE POINT ENERGY -115.607047879286 Magnitude (Debye) : 1.67764 O 0.995766 1.448972 -1.254950 H 0.329366 1.073993 -1.830450 C 2.260092 1.605239 -1.885751 H 2.970095 1.466397 -1.067806 H 2.509685 0.867791 -2.669695 H 2.320336 2.583128 -2.433953 Methanol-30water-NPT-pos-1_03359 FINAL SINGLE POINT ENERGY -115.607065357764 Magnitude (Debye) : 1.69361 O 1.001770 1.441976 -1.256136 H 0.327385 1.064926 -1.848602 C 2.263720 1.608763 -1.889159 H 2.972787 1.501820 -1.073365 H 2.502544 0.873688 -2.675931 H 2.298222 2.563429 -2.454421 Methanol-30water-NPT-pos-1_03360 FINAL SINGLE POINT ENERGY -115.606363312819 Magnitude (Debye) : 1.71313 O 1.007834 1.435010 -1.257167 H 0.323681 1.054116 -1.870294 C 2.267224 1.612478 -1.893083 H 2.979742 1.542156 -1.083605 H 2.492157 0.875774 -2.678208 H 2.277708 2.542989 -2.467184 Methanol-30water-NPT-pos-1_03361 FINAL SINGLE POINT ENERGY -115.605265434364 Magnitude (Debye) : 1.73120 O 1.013633 1.427926 -1.258301 H 0.323342 1.044419 -1.890524 C 2.270432 1.616202 -1.897510 H 2.991803 1.586236 -1.097411 H 2.480108 0.872977 -2.676499 H 2.259234 2.526645 -2.474705 Methanol-30water-NPT-pos-1_03362 FINAL SINGLE POINT ENERGY -115.604846467700 Magnitude (Debye) : 1.74335 O 1.018960 1.420635 -1.259708 H 0.329818 1.037811 -1.905531 C 2.273240 1.619738 -1.902349 H 3.009048 1.632770 -1.113888 H 2.468064 0.864694 -2.671042 H 2.242890 2.518879 -2.480063 Methanol-30water-NPT-pos-1_03363 FINAL SINGLE POINT ENERGY -115.605742406062 Magnitude (Debye) : 1.74695 O 1.023762 1.413123 -1.261424 H 0.344259 1.035009 -1.913553 C 2.275615 1.622980 -1.907480 H 3.030472 1.680369 -1.132713 H 2.457584 0.851081 -2.662150 H 2.228472 2.522085 -2.485802 Methanol-30water-NPT-pos-1_03364 FINAL SINGLE POINT ENERGY -115.607351263090 Magnitude (Debye) : 1.74203 O 1.028143 1.405452 -1.263346 H 0.365493 1.035450 -1.915023 C 2.277591 1.625997 -1.912838 H 3.054040 1.727525 -1.154122 H 2.449986 0.833185 -2.650106 H 2.215672 2.535330 -2.492954 Methanol-30water-NPT-pos-1_03365 FINAL SINGLE POINT ENERGY -115.608303353847 Magnitude (Debye) : 1.73160 O 1.032345 1.397759 -1.265237 H 0.390234 1.037369 -1.912528 C 2.279233 1.629024 -1.918439 H 3.077113 1.772626 -1.178527 H 2.446262 0.812816 -2.635180 H 2.204250 2.554623 -2.500998 Methanol-30water-NPT-pos-1_03366 FINAL SINGLE POINT ENERGY -115.607854613447 Magnitude (Debye) : 1.72107 O 1.036706 1.390243 -1.266764 H 0.413668 1.038109 -1.910349 C 2.280601 1.632359 -1.924347 H 3.097092 1.814070 -1.206022 H 2.447070 0.792209 -2.617737 H 2.194055 2.574542 -2.508698 Methanol-30water-NPT-pos-1_03367 FINAL SINGLE POINT ENERGY -115.606618348828 Magnitude (Debye) : 1.71621 O 1.041563 1.383111 -1.267592 H 0.430971 1.034966 -1.912990 C 2.281741 1.636254 -1.930635 H 3.112019 1.850461 -1.236023 H 2.452772 0.773593 -2.598371 H 2.184939 2.590040 -2.515054 Methanol-30water-NPT-pos-1_03368 FINAL SINGLE POINT ENERGY -115.605553574455 Magnitude (Debye) : 1.72069 O 1.047098 1.376498 -1.267552 H 0.439711 1.026556 -1.922632 C 2.282669 1.640850 -1.937359 H 3.120992 1.880825 -1.267113 H 2.463473 0.758817 -2.577991 H 2.176673 2.597633 -2.519885 Methanol-30water-NPT-pos-1_03369 FINAL SINGLE POINT ENERGY -115.604649642242 Magnitude (Debye) : 1.73466 O 1.053248 1.370409 -1.266750 H 0.441293 1.013680 -1.937424 C 2.283370 1.646148 -1.944546 H 3.124336 1.904798 -1.297104 H 2.479071 0.749092 -2.557812 H 2.168880 2.595921 -2.524023 Methanol-30water-NPT-pos-1_03370 FINAL SINGLE POINT ENERGY -115.603503832177 Magnitude (Debye) : 1.75500 O 1.059783 1.364748 -1.265502 H 0.439768 0.998726 -1.952569 C 2.283802 1.652006 -1.952174 H 3.123486 1.922696 -1.323299 H 2.499270 0.744880 -2.539265 H 2.161021 2.585684 -2.529273 Methanol-30water-NPT-pos-1_03371 FINAL SINGLE POINT ENERGY -115.602399984509 Magnitude (Debye) : 1.77661 O 1.066454 1.359393 -1.264159 H 0.439378 0.984294 -1.962990 C 2.283913 1.658147 -1.960151 H 3.120493 1.935447 -1.342964 H 2.523589 0.745929 -2.523814 H 2.152416 2.569643 -2.538196 Methanol-30water-NPT-pos-1_03372 FINAL SINGLE POINT ENERGY -115.602222589244 Magnitude (Debye) : 1.79397 O 1.073097 1.354248 -1.262985 H 0.442944 0.972234 -1.965214 C 2.283675 1.664206 -1.968287 H 3.117205 1.944367 -1.353989 H 2.551358 0.751433 -2.512736 H 2.142344 2.551755 -2.553621 Methanol-30water-NPT-pos-1_03373 FINAL SINGLE POINT ENERGY -115.603619844231 Magnitude (Debye) : 1.80258 O 1.079662 1.349260 -1.262116 H 0.451370 0.963305 -1.958026 C 2.283128 1.669838 -1.976326 H 3.114389 1.950856 -1.355559 H 2.581716 0.760311 -2.506906 H 2.130269 2.535846 -2.577751 Methanol-30water-NPT-pos-1_03374 FINAL SINGLE POINT ENERGY -115.606240039844 Magnitude (Debye) : 1.80018 O 1.086218 1.344435 -1.261558 H 0.463706 0.957115 -1.942477 C 2.282386 1.674849 -1.984019 H 3.111296 1.956163 -1.348503 H 2.613612 0.771515 -2.506629 H 2.116141 2.523921 -2.611018 Methanol-30water-NPT-pos-1_03375 FINAL SINGLE POINT ENERGY -115.608753871145 Magnitude (Debye) : 1.78750 O 1.092940 1.339834 -1.261196 H 0.477357 0.952175 -1.921618 C 2.281596 1.679261 -1.991219 H 3.105997 1.961316 -1.335075 H 2.645808 0.784289 -2.511572 H 2.100597 2.515251 -2.651350 Methanol-30water-NPT-pos-1_03376 FINAL SINGLE POINT ENERGY -115.609997547543 Magnitude (Debye) : 1.76814 O 1.100076 1.335565 -1.260834 H 0.488558 0.946168 -1.899852 C 2.280897 1.683249 -1.997923 H 3.096278 1.967191 -1.318303 H 2.676945 0.798247 -2.520817 H 2.084845 2.507086 -2.694578 Methanol-30water-NPT-pos-1_03377 FINAL SINGLE POINT ENERGY -115.610064994806 Magnitude (Debye) : 1.74741 O 1.107867 1.331749 -1.260286 H 0.493594 0.936710 -1.881505 C 2.280394 1.687020 -2.004241 H 3.080570 1.974624 -1.301228 H 2.705666 0.813273 -2.533012 H 2.070276 2.496344 -2.735757 Methanol-30water-NPT-pos-1_03378 FINAL SINGLE POINT ENERGY -115.609664623735 Magnitude (Debye) : 1.73030 O 1.116421 1.328434 -1.259501 H 0.490749 0.922616 -1.868782 C 2.280146 1.690719 -2.010336 H 3.058534 1.984479 -1.286317 H 2.730817 0.829282 -2.546587 H 2.058043 2.481014 -2.770546 Methanol-30water-NPT-pos-1_03379 FINAL SINGLE POINT ENERGY -115.608961491767 Magnitude (Debye) : 1.71957 O 1.125622 1.325540 -1.258625 H 0.481630 0.904815 -1.860667 C 2.280163 1.694393 -2.016371 H 3.031238 1.997682 -1.275129 H 2.751623 0.845985 -2.559968 H 2.048759 2.460804 -2.796123 Methanol-30water-NPT-pos-1_03380 FINAL SINGLE POINT ENERGY -115.607765396294 Magnitude (Debye) : 1.71490 O 1.135166 1.322870 -1.257927 H 0.470397 0.885924 -1.853965 C 2.280407 1.697984 -2.022452 H 3.000961 2.015193 -1.268226 H 2.767827 0.862726 -2.571742 H 2.042339 2.437211 -2.811639 Methanol-30water-NPT-pos-1_03381 FINAL SINGLE POINT ENERGY -115.606242465190 Magnitude (Debye) : 1.71341 O 1.144695 1.320196 -1.257657 H 0.461688 0.868938 -1.845379 C 2.280809 1.701348 -2.028580 H 2.970723 2.037917 -1.265335 H 2.779728 0.878470 -2.580776 H 2.037948 2.413301 -2.818359 Methanol-30water-NPT-pos-1_03382 FINAL SINGLE POINT ENERGY -115.605025027357 Magnitude (Debye) : 1.71103 O 1.153901 1.317321 -1.257952 H 0.458956 0.856138 -1.832907 C 2.281303 1.704282 -2.034623 H 2.943590 2.066512 -1.265782 H 2.788126 0.891924 -2.586280 H 2.034095 2.393208 -2.819441 Methanol-30water-NPT-pos-1_03383 FINAL SINGLE POINT ENERGY -115.604857179786 Magnitude (Debye) : 1.70378 O 1.162595 1.314118 -1.258805 H 0.463719 0.848542 -1.816281 C 2.281855 1.706598 -2.040324 H 2.921919 2.101100 -1.269094 H 2.794160 0.901799 -2.587826 H 2.028949 2.381153 -2.819080 Methanol-30water-NPT-pos-1_03384 FINAL SINGLE POINT ENERGY -115.605989712305 Magnitude (Debye) : 1.68900 O 1.170726 1.310556 -1.260080 H 0.475348 0.845688 -1.796912 C 2.282461 1.708232 -2.045393 H 2.906822 2.140986 -1.275486 H 2.799066 0.907134 -2.585318 H 2.020946 2.379944 -2.820848 Methanol-30water-NPT-pos-1_03385 FINAL SINGLE POINT ENERGY -115.607692137695 Magnitude (Debye) : 1.66646 O 1.178400 1.306709 -1.261526 H 0.491135 0.845630 -1.777661 C 2.283120 1.709348 -2.049656 H 2.898090 2.184550 -1.285914 H 2.803906 0.907607 -2.578932 H 2.009481 2.389542 -2.825963 Methanol-30water-NPT-pos-1_03386 FINAL SINGLE POINT ENERGY -115.608823361172 Magnitude (Debye) : 1.63929 O 1.185854 1.302746 -1.262834 H 0.506801 0.845281 -1.762332 C 2.283814 1.710336 -2.053139 H 2.894570 2.229415 -1.301660 H 2.809382 0.903705 -2.569028 H 1.995174 2.406823 -2.832878 Methanol-30water-NPT-pos-1_03387 FINAL SINGLE POINT ENERGY -115.609101104606 Magnitude (Debye) : 1.61347 O 1.193360 1.298874 -1.263715 H 0.518017 0.841482 -1.754528 C 2.284522 1.711698 -2.056036 H 2.894731 2.272841 -1.323686 H 2.815766 0.896680 -2.556080 H 1.979502 2.426814 -2.838576 Methanol-30water-NPT-pos-1_03388 FINAL SINGLE POINT ENERGY -115.608888874490 Magnitude (Debye) : 1.59565 O 1.201058 1.295220 -1.264006 H 0.522849 0.832723 -1.755972 C 2.285238 1.713884 -2.058612 H 2.897174 2.312217 -1.352113 H 2.822971 0.888316 -2.540633 H 1.964114 2.444436 -2.840341 Methanol-30water-NPT-pos-1_03389 FINAL SINGLE POINT ENERGY -115.608333709549 Magnitude (Debye) : 1.59038 O 1.208854 1.291757 -1.263729 H 0.523202 0.820211 -1.765546 C 2.285973 1.717181 -2.061125 H 2.900968 2.345501 -1.385971 H 2.830690 0.880580 -2.523319 H 1.950276 2.455746 -2.836869 Methanol-30water-NPT-pos-1_03390 FINAL SINGLE POINT ENERGY -115.607351545341 Magnitude (Debye) : 1.59883 O 1.216486 1.288337 -1.263028 H 0.523571 0.807103 -1.780113 C 2.286743 1.721661 -2.063764 H 2.905825 2.371553 -1.423206 H 2.838560 0.875260 -2.504909 H 1.938538 2.458538 -2.828652 Methanol-30water-NPT-pos-1_03391 FINAL SINGLE POINT ENERGY -115.606209746078 Magnitude (Debye) : 1.61919 O 1.223679 1.284789 -1.262058 H 0.528457 0.796776 -1.796208 C 2.287562 1.727180 -2.066625 H 2.912111 2.390293 -1.460929 H 2.846307 0.873652 -2.486348 H 1.928605 2.452534 -2.817931 Methanol-30water-NPT-pos-1_03392 FINAL SINGLE POINT ENERGY -115.605382574722 Magnitude (Debye) : 1.64772 O 1.230249 1.280996 -1.260917 H 0.540623 0.791568 -1.811207 C 2.288437 1.733407 -2.069679 H 2.920633 2.402629 -1.495853 H 2.853833 0.876355 -2.468748 H 1.919344 2.439294 -2.808377 Methanol-30water-NPT-pos-1_03393 FINAL SINGLE POINT ENERGY -115.605237608432 Magnitude (Debye) : 1.67969 O 1.236145 1.276920 -1.259619 H 0.560592 0.792297 -1.823766 C 2.289381 1.739901 -2.072769 H 2.932196 2.410093 -1.524913 H 2.861254 0.883175 -2.453320 H 1.909028 2.421746 -2.804406 Methanol-30water-NPT-pos-1_03394 FINAL SINGLE POINT ENERGY -115.605953932599 Magnitude (Debye) : 1.71057 O 1.241451 1.272616 -1.258102 H 0.586764 0.798206 -1.833911 C 2.290418 1.746247 -2.075666 H 2.947012 2.414271 -1.545957 H 2.868874 0.893193 -2.441265 H 1.895954 2.403130 -2.809913 Methanol-30water-NPT-pos-1_03395 FINAL SINGLE POINT ENERGY -115.607234963275 Magnitude (Debye) : 1.73748 O 1.246376 1.268226 -1.256248 H 0.615776 0.807114 -1.842993 C 2.291576 1.752219 -2.078183 H 2.964213 2.416263 -1.558230 H 2.877100 0.904997 -2.433649 H 1.879386 2.385530 -2.826594 Methanol-30water-NPT-pos-1_03396 FINAL SINGLE POINT ENERGY -115.608259071533 Magnitude (Debye) : 1.75999 O 1.251215 1.263959 -1.253921 H 0.643236 0.815943 -1.853342 C 2.292863 1.757852 -2.080291 H 2.981812 2.416499 -1.562410 H 2.886278 0.917069 -2.431240 H 1.860272 2.368975 -2.852803 Methanol-30water-NPT-pos-1_03397 FINAL SINGLE POINT ENERGY -115.608516849148 Magnitude (Debye) : 1.77992 O 1.256256 1.260021 -1.251037 H 0.665144 0.821811 -1.867164 C 2.294267 1.763351 -2.082136 H 2.997195 2.414956 -1.560175 H 2.896478 0.928237 -2.434346 H 1.841072 2.351941 -2.884012 Methanol-30water-NPT-pos-1_03398 FINAL SINGLE POINT ENERGY -115.608008134556 Magnitude (Debye) : 1.79993 O 1.261662 1.256518 -1.247663 H 0.679627 0.823388 -1.884838 C 2.295777 1.768902 -2.083959 H 3.007869 2.411580 -1.553594 H 2.907332 0.938004 -2.442692 H 1.824775 2.332734 -2.914572 Methanol-30water-NPT-pos-1_03399 FINAL SINGLE POINT ENERGY -115.606903215068 Magnitude (Debye) : 1.82192 O 1.267417 1.253421 -1.244051 H 0.687574 0.821447 -1.903989 C 2.297401 1.774539 -2.085992 H 3.012111 2.406635 -1.544590 H 2.918038 0.946602 -2.455409 H 1.813871 2.310581 -2.939488 Methanol-30water-NPT-pos-1_03400 FINAL SINGLE POINT ENERGY -115.605549618966 Magnitude (Debye) : 1.84603 O 1.273390 1.250602 -1.240569 H 0.691550 0.818081 -1.920418 C 2.299158 1.780109 -2.088388 H 3.009330 2.400879 -1.534612 H 2.927569 0.954744 -2.471152 H 1.809715 2.286045 -2.955530 Methanol-30water-NPT-pos-1_03401 FINAL SINGLE POINT ENERGY -115.604426855013 Magnitude (Debye) : 1.87042 O 1.279425 1.247917 -1.237569 H 0.694146 0.815443 -1.929964 C 2.301060 1.785299 -2.091182 H 3.000117 2.395553 -1.524493 H 2.934985 0.963228 -2.488303 H 1.812265 2.260973 -2.961728 Methanol-30water-NPT-pos-1_03402 FINAL SINGLE POINT ENERGY -115.603829853343 Magnitude (Debye) : 1.89166 O 1.285408 1.245249 -1.235286 H 0.696972 0.814893 -1.929890 C 2.303106 1.789696 -2.094262 H 2.986036 2.392195 -1.514470 H 2.939725 0.972569 -2.505198 H 1.820025 2.238254 -2.959526 Methanol-30water-NPT-pos-1_03403 FINAL SINGLE POINT ENERGY -115.603767877869 Magnitude (Debye) : 1.90539 O 1.291296 1.242542 -1.233805 H 0.700315 0.816682 -1.919483 C 2.305306 1.792867 -2.097365 H 2.969199 2.392319 -1.504379 H 2.941793 0.982783 -2.520356 H 1.830228 2.221446 -2.952570 Methanol-30water-NPT-pos-1_03404 FINAL SINGLE POINT ENERGY -115.604256859149 Magnitude (Debye) : 1.90751 O 1.297130 1.239815 -1.233068 H 0.703113 0.819914 -1.900162 C 2.307696 1.794465 -2.100131 H 2.951710 2.396994 -1.494032 H 2.941808 0.993340 -2.532680 H 1.839439 2.214152 -2.945745 Methanol-30water-NPT-pos-1_03405 FINAL SINGLE POINT ENERGY -115.605446831849 Magnitude (Debye) : 1.89530 O 1.303043 1.237164 -1.232897 H 0.703090 0.822704 -1.875198 C 2.310303 1.794344 -2.102231 H 2.935144 2.406452 -1.483629 H 2.940900 1.003280 -2.541604 H 1.844760 2.218992 -2.943143 Methanol-30water-NPT-pos-1_03406 FINAL SINGLE POINT ENERGY -115.607230947876 Magnitude (Debye) : 1.86819 O 1.309225 1.234734 -1.233062 H 0.697344 0.822722 -1.848782 C 2.313072 1.792645 -2.103536 H 2.920290 2.419890 -1.473998 H 2.940469 1.011455 -2.547137 H 1.845187 2.236486 -2.945739 Methanol-30water-NPT-pos-1_03407 FINAL SINGLE POINT ENERGY -115.608962071570 Magnitude (Debye) : 1.82825 O 1.315828 1.232646 -1.233386 H 0.683751 0.818270 -1.824320 C 2.315829 1.789786 -2.104170 H 2.907279 2.435601 -1.466480 H 2.941859 1.016851 -2.549766 H 1.842039 2.264622 -2.950741 Methanol-30water-NPT-pos-1_03408 FINAL SINGLE POINT ENERGY -115.609857246946 Magnitude (Debye) : 1.78014 O 1.322852 1.230912 -1.233836 H 0.662703 0.809447 -1.802817 C 2.318335 1.786330 -2.104414 H 2.895951 2.451366 -1.462507 H 2.946010 1.018930 -2.550229 H 1.838051 2.299521 -2.953328 Methanol-30water-NPT-pos-1_03409 FINAL SINGLE POINT ENERGY -115.609563244845 Magnitude (Debye) : 1.72977 O 1.330104 1.229420 -1.234516 H 0.637582 0.798355 -1.782862 C 2.320383 1.782822 -2.104564 H 2.886258 2.464977 -1.463099 H 2.953184 1.017881 -2.549222 H 1.836015 2.336665 -2.949079 Methanol-30water-NPT-pos-1_03410 FINAL SINGLE POINT ENERGY -115.608485723034 Magnitude (Debye) : 1.68229 O 1.337274 1.227977 -1.235554 H 0.613351 0.788084 -1.762219 C 2.321841 1.779652 -2.104847 H 2.878523 2.474693 -1.468463 H 2.962856 1.014659 -2.547195 H 1.837863 2.371912 -2.935474 Methanol-30water-NPT-pos-1_03411 FINAL SINGLE POINT ENERGY -115.607435780213 Magnitude (Debye) : 1.64069 O 1.344053 1.226391 -1.237001 H 0.594572 0.781408 -1.739392 C 2.322665 1.777003 -2.105393 H 2.873521 2.479533 -1.477814 H 2.973835 1.010751 -2.544344 H 1.844295 2.402128 -2.912356 Methanol-30water-NPT-pos-1_03412 FINAL SINGLE POINT ENERGY -115.606866750443 Magnitude (Debye) : 1.60564 O 1.350221 1.224523 -1.238793 H 0.584090 0.779984 -1.714280 C 2.322903 1.774860 -2.106235 H 2.872438 2.479369 -1.489421 H 2.984593 1.007755 -2.540768 H 1.854712 2.425586 -2.881850 Methanol-30water-NPT-pos-1_03413 FINAL SINGLE POINT ENERGY -115.606602128890 Magnitude (Debye) : 1.57634 O 1.355695 1.222321 -1.240763 H 0.582453 0.784047 -1.688161 C 2.322693 1.773067 -2.107306 H 2.876662 2.474761 -1.500918 H 2.993666 1.006940 -2.536700 H 1.867326 2.442225 -2.848023 Methanol-30water-NPT-pos-1_03414 FINAL SINGLE POINT ENERGY -115.606138057059 Magnitude (Debye) : 1.55158 O 1.360562 1.219828 -1.242677 H 0.587701 0.792374 -1.663472 C 2.322263 1.771394 -2.108441 H 2.887414 2.466563 -1.509853 H 2.999978 1.008912 -2.532674 H 1.879467 2.453667 -2.816223 Methanol-30water-NPT-pos-1_03415 FINAL SINGLE POINT ENERGY -115.605362650908 Magnitude (Debye) : 1.53089 O 1.365064 1.217176 -1.244261 H 0.595530 0.802507 -1.643444 C 2.321906 1.769641 -2.109400 H 2.905232 2.455399 -1.514372 H 3.003038 1.013456 -2.529597 H 1.888242 2.462658 -2.791907 Methanol-30water-NPT-pos-1_03416 FINAL SINGLE POINT ENERGY -115.604927812331 Magnitude (Debye) : 1.51505 O 1.369529 1.214538 -1.245264 H 0.600498 0.811526 -1.631365 C 2.321908 1.767759 -2.109947 H 2.929518 2.441308 -1.513781 H 3.002970 1.019553 -2.528720 H 1.891567 2.471736 -2.778948 Methanol-30water-NPT-pos-1_03417 FINAL SINGLE POINT ENERGY -115.605328751809 Magnitude (Debye) : 1.50577 O 1.374197 1.212032 -1.245535 H 0.598669 0.817527 -1.629334 C 2.322476 1.765939 -2.109948 H 2.958420 2.423799 -1.508698 H 3.000370 1.025608 -2.531490 H 1.889129 2.481669 -2.778163 Methanol-30water-NPT-pos-1_03418 FINAL SINGLE POINT ENERGY -115.605974871572 Magnitude (Debye) : 1.50481 O 1.379056 1.209642 -1.245088 H 0.590222 0.820885 -1.637184 C 2.323696 1.764568 -2.109426 H 2.989188 2.402272 -1.500723 H 2.995976 1.029873 -2.539282 H 1.882528 2.490968 -2.787159 Methanol-30water-NPT-pos-1_03419 FINAL SINGLE POINT ENERGY -115.606033607792 Magnitude (Debye) : 1.51277 O 1.383840 1.207224 -1.244082 H 0.579324 0.823969 -1.652645 C 2.325570 1.764043 -2.108517 H 3.018827 2.376504 -1.491834 H 2.990222 1.031003 -2.553034 H 1.874463 2.496889 -2.801592 Methanol-30water-NPT-pos-1_03420 FINAL SINGLE POINT ENERGY -115.605659859313 Magnitude (Debye) : 1.52898 O 1.388187 1.204601 -1.242740 H 0.571433 0.829604 -1.672550 C 2.328060 1.764576 -2.107400 H 3.044785 2.346927 -1.483823 H 2.982863 1.028511 -2.572895 H 1.867651 2.496918 -2.816803 Methanol-30water-NPT-pos-1_03421 FINAL SINGLE POINT ENERGY -115.605720867983 Magnitude (Debye) : 1.55265 O 1.391808 1.201639 -1.241271 H 0.570743 0.839770 -1.693994 C 2.331134 1.766105 -2.106255 H 3.065463 2.314687 -1.477915 H 2.972957 1.022918 -2.598074 H 1.864087 2.489781 -2.828979 Methanol-30water-NPT-pos-1_03422 FINAL SINGLE POINT ENERGY -115.606632959875 Magnitude (Debye) : 1.58369 O 1.394565 1.198289 -1.239840 H 0.579031 0.855101 -1.714937 C 2.334766 1.768317 -2.105256 H 3.080511 2.281528 -1.474597 H 2.959231 1.015488 -2.626966 H 1.864716 2.475831 -2.835744 Methanol-30water-NPT-pos-1_03423 FINAL SINGLE POINT ENERGY -115.607916489086 Magnitude (Debye) : 1.62215 O 1.396492 1.194591 -1.238557 H 0.595469 0.874914 -1.734437 C 2.338934 1.770724 -2.104544 H 3.090882 2.249585 -1.473593 H 2.940626 1.007747 -2.657488 H 1.869345 2.457096 -2.836393 Methanol-30water-NPT-pos-1_03424 FINAL SINGLE POINT ENERGY -115.608635108406 Magnitude (Debye) : 1.66700 O 1.397789 1.190663 -1.237464 H 0.616844 0.897484 -1.752760 C 2.343606 1.772748 -2.104209 H 3.098607 2.221078 -1.474020 H 2.916739 1.001005 -2.687474 H 1.876688 2.437086 -2.831905 Methanol-30water-NPT-pos-1_03425 FINAL SINGLE POINT ENERGY -115.608286789994 Magnitude (Debye) : 1.71551 O 1.398767 1.186667 -1.236542 H 0.638271 0.920515 -1.771269 C 2.348749 1.773814 -2.104251 H 3.106228 2.197911 -1.474749 H 2.888024 0.996040 -2.715028 H 1.884599 2.420335 -2.824620 Methanol-30water-NPT-pos-1_03426 FINAL SINGLE POINT ENERGY -115.607425970446 Magnitude (Debye) : 1.76352 O 1.399753 1.182763 -1.235747 H 0.654735 0.941889 -1.791707 C 2.354331 1.773463 -2.104584 H 3.115968 2.181259 -1.474965 H 2.855764 0.992971 -2.738796 H 1.890669 2.411464 -2.817359 Methanol-30water-NPT-pos-1_03427 FINAL SINGLE POINT ENERGY -115.606921632823 Magnitude (Debye) : 1.80622 O 1.400954 1.179057 -1.235092 H 0.663260 0.960431 -1.814759 C 2.360299 1.771471 -2.105092 H 3.128911 2.171273 -1.474701 H 2.821867 0.991293 -2.758144 H 1.893215 2.413792 -2.811952 Methanol-30water-NPT-pos-1_03428 FINAL SINGLE POINT ENERGY -115.606729860225 Magnitude (Debye) : 1.83912 O 1.402364 1.175584 -1.234714 H 0.664233 0.976177 -1.838885 C 2.366522 1.767926 -2.105700 H 3.144652 2.167065 -1.474970 H 2.788561 0.990042 -2.773215 H 1.892173 2.428069 -2.807969 Methanol-30water-NPT-pos-1_03429 FINAL SINGLE POINT ENERGY -115.606208423468 Magnitude (Debye) : 1.85920 O 1.403812 1.172325 -1.234841 H 0.660633 0.989873 -1.860662 C 2.372768 1.763185 -2.106394 H 3.161609 2.166980 -1.477389 H 2.758029 0.988053 -2.784822 H 1.889187 2.452249 -2.802778 Methanol-30water-NPT-pos-1_03430 FINAL SINGLE POINT ENERGY -115.605329077465 Magnitude (Debye) : 1.86614 O 1.405084 1.169255 -1.235697 H 0.656039 1.002273 -1.876346 C 2.378736 1.757744 -2.107180 H 3.177768 2.169006 -1.483516 H 2.732093 0.984317 -2.794179 H 1.886799 2.482424 -2.792919 Methanol-30water-NPT-pos-1_03431 FINAL SINGLE POINT ENERGY -115.604761118072 Magnitude (Debye) : 1.86230 O 1.406034 1.166364 -1.237415 H 0.653051 1.013752 -1.883297 C 2.384132 1.752087 -2.108067 H 3.191457 2.171180 -1.494265 H 2.711989 0.978345 -2.802511 H 1.887456 2.514167 -2.775632 Methanol-30water-NPT-pos-1_03432 FINAL SINGLE POINT ENERGY -115.605097350838 Magnitude (Debye) : 1.85145 O 1.406636 1.163671 -1.240013 H 0.652590 1.024256 -1.880684 C 2.388723 1.746585 -2.109075 H 3.201876 2.171874 -1.509579 H 2.698262 0.970443 -2.810662 H 1.892841 2.543565 -2.749710 Methanol-30water-NPT-pos-1_03433 FINAL SINGLE POINT ENERGY -115.606176594332 Magnitude (Debye) : 1.83713 O 1.406998 1.161208 -1.243381 H 0.653753 1.033436 -1.869610 C 2.392360 1.741442 -2.110254 H 3.209324 2.169958 -1.528354 H 2.690805 0.961735 -2.818909 H 1.903581 2.567837 -2.715683 Methanol-30water-NPT-pos-1_03434 FINAL SINGLE POINT ENERGY -115.607243012880 Magnitude (Debye) : 1.82161 O 1.407349 1.159007 -1.247301 H 0.653981 1.040808 -1.852853 C 2.394978 1.736693 -2.111679 H 3.215153 2.164824 -1.548589 H 2.688994 0.953890 -2.827050 H 1.919184 2.585707 -2.675674 Methanol-30water-NPT-pos-1_03435 FINAL SINGLE POINT ENERGY -115.607664310666 Magnitude (Debye) : 1.80550 O 1.407982 1.157090 -1.251494 H 0.649775 1.045961 -1.834120 C 2.396599 1.732226 -2.113414 H 3.221411 2.156267 -1.567753 H 2.691867 0.948680 -2.834705 H 1.938107 2.597617 -2.633075 Methanol-30water-NPT-pos-1_03436 FINAL SINGLE POINT ENERGY -115.607439371312 Magnitude (Debye) : 1.78787 O 1.409160 1.155444 -1.255710 H 0.638250 1.048793 -1.816657 C 2.397336 1.727837 -2.115468 H 3.230162 2.144215 -1.583332 H 2.698296 0.947521 -2.841642 H 1.958015 2.605687 -2.592038 Methanol-30water-NPT-pos-1_03437 FINAL SINGLE POINT ENERGY -115.606914342666 Magnitude (Debye) : 1.76699 O 1.410971 1.154012 -1.259809 H 0.619082 1.049694 -1.801790 C 2.397394 1.723308 -2.117763 H 3.242606 2.128427 -1.593446 H 2.707117 0.951153 -2.848000 H 1.976310 2.613143 -2.556706 Methanol-30water-NPT-pos-1_03438 FINAL SINGLE POINT ENERGY -115.606382402149 Magnitude (Debye) : 1.74132 O 1.413277 1.152689 -1.263784 H 0.595258 1.049511 -1.788617 C 2.397019 1.718515 -2.120138 H 3.258402 2.108350 -1.597281 H 2.717214 0.959494 -2.854373 H 1.990937 2.623014 -2.530246 Methanol-30water-NPT-pos-1_03439 FINAL SINGLE POINT ENERGY -115.605973013498 Magnitude (Debye) : 1.71042 O 1.415789 1.151342 -1.267695 H 0.571774 1.049245 -1.775151 C 2.396438 1.713533 -2.122407 H 3.275631 2.083309 -1.595138 H 2.727577 0.971694 -2.861744 H 2.001151 2.636544 -2.514077 Methanol-30water-NPT-pos-1_03440 FINAL SINGLE POINT ENERGY -115.605840754904 Magnitude (Debye) : 1.67524 O 1.418205 1.149849 -1.271592 H 0.553479 1.049734 -1.759751 C 2.395814 1.708655 -2.124413 H 3.291427 2.052894 -1.588131 H 2.737321 0.986370 -2.871287 H 2.007719 2.652425 -2.507744 Methanol-30water-NPT-pos-1_03441 FINAL SINGLE POINT ENERGY -115.606181377713 Magnitude (Debye) : 1.63803 O 1.420328 1.148120 -1.275480 H 0.543485 1.051480 -1.741890 C 2.395247 1.704288 -2.126074 H 3.302907 2.017294 -1.577726 H 2.745644 1.001994 -2.884032 H 2.012416 2.667504 -2.509452 Methanol-30water-NPT-pos-1_03442 FINAL SINGLE POINT ENERGY -115.607026607906 Magnitude (Debye) : 1.60212 O 1.422107 1.146100 -1.279311 H 0.542405 1.054637 -1.722289 C 2.394800 1.700793 -2.127401 H 3.307995 1.977404 -1.565329 H 2.751739 1.017293 -2.900472 H 2.017229 2.678283 -2.516804 Methanol-30water-NPT-pos-1_03443 FINAL SINGLE POINT ENERGY -115.608091275759 Magnitude (Debye) : 1.57177 O 1.423655 1.143775 -1.282988 H 0.548131 1.059068 -1.702767 C 2.394520 1.698369 -2.128501 H 3.305938 1.934731 -1.552007 H 2.754740 1.031506 -2.920276 H 2.023760 2.682204 -2.527389 Methanol-30water-NPT-pos-1_03444 FINAL SINGLE POINT ENERGY -115.608846756027 Magnitude (Debye) : 1.55157 O 1.425225 1.141153 -1.286388 H 0.556155 1.064431 -1.685910 C 2.394447 1.697012 -2.129567 H 3.297515 1.891191 -1.538370 H 2.753789 1.044382 -2.942273 H 2.032917 2.678341 -2.539128 Methanol-30water-NPT-pos-1_03445 FINAL SINGLE POINT ENERGY -115.609063446232 Magnitude (Debye) : 1.54499 O 1.427115 1.138257 -1.289393 H 0.560996 1.070357 -1.674369 C 2.394605 1.696533 -2.130835 H 3.284880 1.848839 -1.524604 H 2.748209 1.055943 -2.964720 H 2.044834 2.667634 -2.550470 Methanol-30water-NPT-pos-1_03446 FINAL SINGLE POINT ENERGY -115.608827982713 Magnitude (Debye) : 1.55256 O 1.429499 1.135102 -1.291950 H 0.558888 1.076683 -1.669747 C 2.394999 1.696592 -2.132517 H 3.271028 1.809591 -1.510672 H 2.737698 1.066179 -2.985715 H 2.058902 2.652817 -2.560494 Methanol-30water-NPT-pos-1_03447 FINAL SINGLE POINT ENERGY -115.608086400451 Magnitude (Debye) : 1.57112 O 1.432265 1.131678 -1.294112 H 0.550197 1.083552 -1.671742 C 2.395628 1.696756 -2.134716 H 3.258950 1.774983 -1.496693 H 2.722440 1.074833 -3.003604 H 2.073918 2.638011 -2.568895 Methanol-30water-NPT-pos-1_03448 FINAL SINGLE POINT ENERGY -115.606871033861 Magnitude (Debye) : 1.59490 O 1.435045 1.127970 -1.296017 H 0.539176 1.091228 -1.678388 C 2.396497 1.696567 -2.137388 H 3.250789 1.746068 -1.483333 H 2.703103 1.081339 -3.017275 H 2.088423 2.627831 -2.575761 Methanol-30water-NPT-pos-1_03449 FINAL SINGLE POINT ENERGY -115.605778088679 Magnitude (Debye) : 1.61783 O 1.437391 1.123980 -1.297825 H 0.531300 1.099825 -1.687179 C 2.397635 1.695667 -2.140363 H 3.247414 1.723448 -1.471995 H 2.680744 1.084926 -3.026332 H 2.101203 2.625971 -2.581092 Methanol-30water-NPT-pos-1_03450 FINAL SINGLE POINT ENERGY -115.605528968336 Magnitude (Debye) : 1.63554 O 1.438965 1.119750 -1.299662 H 0.530664 1.109190 -1.696084 C 2.399062 1.693907 -2.143434 H 3.248552 1.707373 -1.464594 H 2.656648 1.084817 -3.031111 H 2.111759 2.633743 -2.584264 Methanol-30water-NPT-pos-1_03451 FINAL SINGLE POINT ENERGY -115.606222309967 Magnitude (Debye) : 1.64628 O 1.439626 1.115357 -1.301592 H 0.538650 1.118981 -1.704071 C 2.400763 1.691381 -2.146429 H 3.253297 1.697782 -1.463048 H 2.632144 1.080469 -3.032545 H 2.120415 2.649504 -2.583887 Methanol-30water-NPT-pos-1_03452 FINAL SINGLE POINT ENERGY -115.607345728427 Magnitude (Debye) : 1.65132 O 1.439458 1.110896 -1.303604 H 0.553610 1.128816 -1.711278 C 2.402683 1.688361 -2.149249 H 3.260664 1.694309 -1.468743 H 2.608442 1.071775 -3.031885 H 2.128005 2.669410 -2.578286 Methanol-30water-NPT-pos-1_03453 FINAL SINGLE POINT ENERGY -115.608313172839 Magnitude (Debye) : 1.65457 O 1.438747 1.106470 -1.305617 H 0.571258 1.138412 -1.718975 C 2.404744 1.685165 -2.151864 H 3.269986 1.696277 -1.482183 H 2.586531 1.059209 -3.030363 H 2.135393 2.688895 -2.566213 Methanol-30water-NPT-pos-1_03454 FINAL SINGLE POINT ENERGY -115.609001486677 Magnitude (Debye) : 1.66113 O 1.437888 1.102170 -1.307508 H 0.586017 1.147674 -1.729097 C 2.406860 1.682051 -2.154311 H 3.281094 1.702707 -1.502882 H 2.567135 1.043868 -3.028879 H 2.143121 2.703997 -2.547348 Methanol-30water-NPT-pos-1_03455 FINAL SINGLE POINT ENERGY -115.609649338014 Magnitude (Debye) : 1.67480 O 1.437221 1.098071 -1.309169 H 0.593566 1.156629 -1.743186 C 2.408942 1.679146 -2.156667 H 3.294266 1.712354 -1.529474 H 2.550719 1.027384 -3.027855 H 2.151241 2.712180 -2.522432 Methanol-30water-NPT-pos-1_03456 FINAL SINGLE POINT ENERGY -115.610102568621 Magnitude (Debye) : 1.69635 O 1.436859 1.094229 -1.310580 H 0.593340 1.165191 -1.761131 C 2.410897 1.676417 -2.159005 H 3.309967 1.723767 -1.560026 H 2.537510 1.011688 -3.027309 H 2.159263 2.712737 -2.493162 Methanol-30water-NPT-pos-1_03457 FINAL SINGLE POINT ENERGY -115.609817515258 Magnitude (Debye) : 1.72334 O 1.436661 1.090694 -1.311817 H 0.588734 1.172960 -1.780900 C 2.412657 1.673682 -2.161346 H 3.328442 1.735359 -1.592465 H 2.527538 0.998692 -3.027096 H 2.166213 2.706889 -2.461949 Methanol-30water-NPT-pos-1_03458 FINAL SINGLE POINT ENERGY -115.608685000132 Magnitude (Debye) : 1.75136 O 1.436386 1.087507 -1.313003 H 0.584805 1.179259 -1.799555 C 2.414216 1.670657 -2.163637 H 3.349316 1.745513 -1.624985 H 2.520667 0.989964 -3.027191 H 2.170790 2.697580 -2.431585 Methanol-30water-NPT-pos-1_03459 FINAL SINGLE POINT ENERGY -115.607298088760 Magnitude (Debye) : 1.77562 O 1.435848 1.084689 -1.314232 H 0.585672 1.183365 -1.814570 C 2.415658 1.667049 -2.165768 H 3.371397 1.752705 -1.656259 H 2.516618 0.986481 -3.027909 H 2.171654 2.688712 -2.404789 Methanol-30water-NPT-pos-1_03460 FINAL SINGLE POINT ENERGY -115.606405496962 Magnitude (Debye) : 1.79233 O 1.435009 1.082238 -1.315532 H 0.593086 1.184755 -1.824656 C 2.417124 1.662669 -2.167613 H 3.392818 1.755667 -1.685395 H 2.514971 0.988502 -3.029972 H 2.167847 2.683750 -2.383700 Methanol-30water-NPT-pos-1_03461 FINAL SINGLE POINT ENERGY -115.606209799048 Magnitude (Debye) : 1.79974 O 1.434000 1.080120 -1.316849 H 0.606055 1.183258 -1.830053 C 2.418747 1.657549 -2.169078 H 3.411481 1.753538 -1.711730 H 2.515176 0.995592 -3.034443 H 2.159226 2.684155 -2.369499 Methanol-30water-NPT-pos-1_03462 FINAL SINGLE POINT ENERGY -115.606271767244 Magnitude (Debye) : 1.79870 O 1.433105 1.078279 -1.318064 H 0.621136 1.179084 -1.832485 C 2.420594 1.651966 -2.170139 H 3.425608 1.745979 -1.734616 H 2.516569 1.006808 -3.042489 H 2.146676 2.688691 -2.362361 Methanol-30water-NPT-pos-1_03463 FINAL SINGLE POINT ENERGY -115.606211217678 Magnitude (Debye) : 1.79237 O 1.432694 1.076647 -1.319025 H 0.633488 1.172692 -1.834640 C 2.422633 1.646349 -2.170860 H 3.434206 1.733179 -1.753312 H 2.518410 1.021009 -3.054990 H 2.131934 2.694166 -2.361687 Methanol-30water-NPT-pos-1_03464 FINAL SINGLE POINT ENERGY -115.606190940147 Magnitude (Debye) : 1.78499 O 1.433094 1.075163 -1.319614 H 0.638901 1.164502 -1.838984 C 2.424737 1.641119 -2.171392 H 3.437304 1.715770 -1.766972 H 2.519927 1.037184 -3.072093 H 2.117143 2.696960 -2.366426 Methanol-30water-NPT-pos-1_03465 FINAL SINGLE POINT ENERGY -115.606386085830 Magnitude (Debye) : 1.78022 O 1.434430 1.073781 -1.319829 H 0.636116 1.154573 -1.846281 C 2.426697 1.636556 -2.171961 H 3.435920 1.694678 -1.774731 H 2.520376 1.054635 -3.092906 H 2.104376 2.694332 -2.375312 Methanol-30water-NPT-pos-1_03466 FINAL SINGLE POINT ENERGY -115.606577593008 Magnitude (Debye) : 1.78000 O 1.436572 1.072475 -1.319802 H 0.627571 1.142553 -1.855042 C 2.428261 1.632755 -2.172827 H 3.431732 1.670947 -1.775885 H 2.519132 1.072916 -3.115548 H 2.095286 2.685142 -2.387024 Methanol-30water-NPT-pos-1_03467 FINAL SINGLE POINT ENERGY -115.606563248499 Magnitude (Debye) : 1.78408 O 1.439224 1.071225 -1.319734 H 0.617819 1.127950 -1.862485 C 2.429204 1.629636 -2.174236 H 3.426491 1.645606 -1.770133 H 2.515809 1.091584 -3.137576 H 2.090907 2.670084 -2.400312 Methanol-30water-NPT-pos-1_03468 FINAL SINGLE POINT ENERGY -115.606517759801 Magnitude (Debye) : 1.79036 O 1.442079 1.070002 -1.319807 H 0.611188 1.110425 -1.866019 C 2.429407 1.626996 -2.176362 H 3.421343 1.619598 -1.757842 H 2.510340 1.109936 -3.156588 H 2.091555 2.651621 -2.414097 Methanol-30water-NPT-pos-1_03469 FINAL SINGLE POINT ENERGY -115.606645999424 Magnitude (Debye) : 1.79565 O 1.444921 1.068776 -1.320124 H 0.610262 1.089920 -1.864212 C 2.428913 1.624555 -2.179264 H 3.416366 1.593789 -1.740201 H 2.502994 1.126862 -3.170783 H 2.096868 2.633603 -2.427536 Methanol-30water-NPT-pos-1_03470 FINAL SINGLE POINT ENERGY -115.606980825564 Magnitude (Debye) : 1.79669 O 1.447658 1.067514 -1.320692 H 0.615309 1.066623 -1.857116 C 2.427909 1.622016 -2.182864 H 3.410661 1.569023 -1.719155 H 2.494303 1.140871 -3.179334 H 2.106011 2.620443 -2.439992 Methanol-30water-NPT-pos-1_03471 FINAL SINGLE POINT ENERGY -115.607423199646 Magnitude (Debye) : 1.79107 O 1.450334 1.066201 -1.321433 H 0.624330 1.040854 -1.846221 C 2.426647 1.619160 -2.186980 H 3.402937 1.546146 -1.697098 H 2.484954 1.150270 -3.182525 H 2.118084 2.615788 -2.450870 Methanol-30water-NPT-pos-1_03472 FINAL SINGLE POINT ENERGY -115.607875071680 Magnitude (Debye) : 1.77788 O 1.453098 1.064846 -1.322211 H 0.633633 1.012881 -1.834072 C 2.425346 1.615939 -2.191383 H 3.392256 1.525961 -1.676447 H 2.475657 1.153455 -3.181623 H 2.132555 2.621085 -2.459393 Methanol-30water-NPT-pos-1_03473 FINAL SINGLE POINT ENERGY -115.608273169537 Magnitude (Debye) : 1.75798 O 1.456121 1.063490 -1.322881 H 0.639183 0.982800 -1.823418 C 2.424123 1.612507 -2.195860 H 3.378575 1.509134 -1.659237 H 2.467031 1.149244 -3.178472 H 2.149396 2.634875 -2.464537 Methanol-30water-NPT-pos-1_03474 FINAL SINGLE POINT ENERGY -115.608559179691 Magnitude (Debye) : 1.73372 O 1.459471 1.062184 -1.323353 H 0.638599 0.950637 -1.816011 C 2.422979 1.609142 -2.200250 H 3.362948 1.496086 -1.646831 H 2.459521 1.137195 -3.174854 H 2.168807 2.653352 -2.465270 Methanol-30water-NPT-pos-1_03475 FINAL SINGLE POINT ENERGY -115.608506687985 Magnitude (Debye) : 1.70797 O 1.463012 1.060958 -1.323636 H 0.632591 0.916687 -1.811803 C 2.421818 1.606122 -2.204469 H 3.347411 1.486915 -1.639796 H 2.453376 1.117826 -3.171842 H 2.190775 2.671754 -2.460944 Methanol-30water-NPT-pos-1_03476 FINAL SINGLE POINT ENERGY -115.607943070050 Magnitude (Debye) : 1.68314 O 1.466436 1.059808 -1.323808 H 0.624535 0.881762 -1.809282 C 2.420509 1.603610 -2.208516 H 3.334601 1.481377 -1.637974 H 2.448671 1.092655 -3.169440 H 2.214796 2.685758 -2.451573 Methanol-30water-NPT-pos-1_03477 FINAL SINGLE POINT ENERGY -115.607119048244 Magnitude (Debye) : 1.66102 O 1.469389 1.058692 -1.323959 H 0.618625 0.847128 -1.806571 C 2.418945 1.601613 -2.212451 H 3.327143 1.478933 -1.640747 H 2.445370 1.063999 -3.166733 H 2.239817 2.692424 -2.437911 Methanol-30water-NPT-pos-1_03478 FINAL SINGLE POINT ENERGY -115.606517277760 Magnitude (Debye) : 1.64309 O 1.471591 1.057561 -1.324132 H 0.618187 0.814204 -1.802346 C 2.417109 1.599975 -2.216342 H 3.326901 1.478845 -1.647441 H 2.443370 1.034575 -3.162439 H 2.264354 2.690696 -2.421356 Methanol-30water-NPT-pos-1_03479 FINAL SINGLE POINT ENERGY -115.606361616273 Magnitude (Debye) : 1.63068 O 1.472896 1.056380 -1.324315 H 0.624853 0.784219 -1.796193 C 2.415116 1.598405 -2.220195 H 3.334339 1.480286 -1.657682 H 2.442522 1.007030 -3.155558 H 2.286670 2.681595 -2.403781 Methanol-30water-NPT-pos-1_03480 FINAL SINGLE POINT ENERGY -115.606453736490 Magnitude (Debye) : 1.62474 O 1.473315 1.055145 -1.324432 H 0.638368 0.757934 -1.788636 C 2.413208 1.596512 -2.223930 H 3.348330 1.482433 -1.671496 H 2.442636 0.983515 -3.145842 H 2.304986 2.668109 -2.387308 Methanol-30water-NPT-pos-1_03481 FINAL SINGLE POINT ENERGY -115.606462706897 Magnitude (Debye) : 1.62535 O 1.473009 1.053896 -1.324369 H 0.656673 0.735422 -1.781041 C 2.411710 1.593874 -2.227385 H 3.366504 1.484530 -1.689110 H 2.443474 0.965397 -3.134019 H 2.317720 2.654558 -2.374017 Methanol-30water-NPT-pos-1_03482 FINAL SINGLE POINT ENERGY -115.606338680591 Magnitude (Debye) : 1.63186 O 1.472257 1.052720 -1.323978 H 0.676271 0.715967 -1.775409 C 2.410943 1.590157 -2.230360 H 3.385959 1.485959 -1.710600 H 2.444727 0.953103 -3.121786 H 2.323708 2.645230 -2.365609 Methanol-30water-NPT-pos-1_03483 FINAL SINGLE POINT ENERGY -115.606340840672 Magnitude (Debye) : 1.64328 O 1.471386 1.051726 -1.323118 H 0.693161 0.698289 -1.773900 C 2.411149 1.585246 -2.232665 H 3.403975 1.486283 -1.735604 H 2.445999 0.946147 -3.111567 H 2.322365 2.642541 -2.363120 Methanol-30water-NPT-pos-1_03484 FINAL SINGLE POINT ENERGY -115.606645390755 Magnitude (Debye) : 1.65873 O 1.470653 1.051001 -1.321692 H 0.704417 0.681243 -1.777999 C 2.412427 1.579317 -2.234154 H 3.418565 1.485286 -1.763191 H 2.446782 0.943385 -3.106028 H 2.313739 2.645790 -2.366795 Methanol-30water-NPT-pos-1_03485 FINAL SINGLE POINT ENERGY -115.607006283512 Magnitude (Debye) : 1.67733 O 1.470155 1.050553 -1.319706 H 0.709619 0.664674 -1.787687 C 2.414715 1.572767 -2.234779 H 3.428799 1.482959 -1.791898 H 2.446471 0.943499 -3.107342 H 2.298506 2.651538 -2.376182 Methanol-30water-NPT-pos-1_03486 FINAL SINGLE POINT ENERGY -115.607050068077 Magnitude (Debye) : 1.69802 O 1.469821 1.050300 -1.317275 H 0.710918 0.649707 -1.801286 C 2.417801 1.566042 -2.234639 H 3.434931 1.479447 -1.819879 H 2.444419 0.945564 -3.116380 H 2.277875 2.655227 -2.390344 Methanol-30water-NPT-pos-1_03487 FINAL SINGLE POINT ENERGY -115.606722630874 Magnitude (Debye) : 1.71951 O 1.469500 1.050104 -1.314584 H 0.711687 0.638202 -1.816153 C 2.421358 1.559490 -2.234001 H 3.438278 1.474983 -1.845159 H 2.440041 0.949376 -3.132223 H 2.253452 2.652866 -2.408078 Methanol-30water-NPT-pos-1_03488 FINAL SINGLE POINT ENERGY -115.606361451445 Magnitude (Debye) : 1.74095 O 1.469059 1.049830 -1.311825 H 0.714958 0.631900 -1.829613 C 2.425008 1.553295 -2.233262 H 3.440785 1.469839 -1.865939 H 2.432957 0.955293 -3.152319 H 2.227046 2.642068 -2.428093 Methanol-30water-NPT-pos-1_03489 FINAL SINGLE POINT ENERGY -115.606370157390 Magnitude (Debye) : 1.76248 O 1.468448 1.049380 -1.309151 H 0.722476 0.631781 -1.839636 C 2.428391 1.547493 -2.232858 H 3.444303 1.464304 -1.880932 H 2.423129 0.963719 -3.173231 H 2.200465 2.622468 -2.449154 Methanol-30water-NPT-pos-1_03490 FINAL SINGLE POINT ENERGY -115.606753951068 Magnitude (Debye) : 1.78509 O 1.467715 1.048721 -1.306652 H 0.734305 0.637738 -1.845237 C 2.431252 1.542001 -2.233163 H 3.449777 1.458713 -1.889614 H 2.410910 0.974565 -3.191572 H 2.175310 2.595774 -2.470203 Methanol-30water-NPT-pos-1_03491 FINAL SINGLE POINT ENERGY -115.607011246149 Magnitude (Debye) : 1.80971 O 1.467017 1.047889 -1.304330 H 0.748713 0.648480 -1.846727 C 2.433491 1.536657 -2.234408 H 3.456773 1.453473 -1.892296 H 2.397007 0.986936 -3.204779 H 2.152782 2.565528 -2.490461 Methanol-30water-NPT-pos-1_03492 FINAL SINGLE POINT ENERGY -115.606574523968 Magnitude (Debye) : 1.83612 O 1.466596 1.046985 -1.302099 H 0.762336 0.661683 -1.845727 C 2.435150 1.531260 -2.236640 H 3.463625 1.449041 -1.889974 H 2.382353 0.999094 -3.211582 H 2.133590 2.536474 -2.509438 Methanol-30water-NPT-pos-1_03493 FINAL SINGLE POINT ENERGY -115.605535601263 Magnitude (Debye) : 1.86228 O 1.466727 1.046143 -1.299815 H 0.770969 0.674580 -1.844669 C 2.436342 1.525643 -2.239730 H 3.468139 1.445865 -1.884021 H 2.367953 1.008624 -3.212178 H 2.118044 2.513422 -2.526810 Methanol-30water-NPT-pos-1_03494 FINAL SINGLE POINT ENERGY -115.604599263435 Magnitude (Debye) : 1.88450 O 1.467610 1.045465 -1.297349 H 0.771258 0.685013 -1.845522 C 2.437152 1.519758 -2.243430 H 3.468427 1.444293 -1.875858 H 2.354733 1.012805 -3.208091 H 2.106386 2.499778 -2.542168 Methanol-30water-NPT-pos-1_03495 FINAL SINGLE POINT ENERGY -115.604230054559 Magnitude (Debye) : 1.89842 O 1.469258 1.044971 -1.294694 H 0.762564 0.692454 -1.848317 C 2.437562 1.513737 -2.247454 H 3.463564 1.444507 -1.866684 H 2.343437 1.009128 -3.201679 H 2.099131 2.496394 -2.554803 Methanol-30water-NPT-pos-1_03496 FINAL SINGLE POINT ENERGY -115.604249600784 Magnitude (Debye) : 1.90052 O 1.471477 1.044592 -1.291984 H 0.747397 0.698096 -1.850820 C 2.437431 1.507855 -2.251569 H 3.453884 1.446480 -1.857305 H 2.334612 0.995894 -3.195277 H 2.097117 2.501441 -2.563771 Methanol-30water-NPT-pos-1_03497 FINAL SINGLE POINT ENERGY -115.604478149794 Magnitude (Debye) : 1.88954 O 1.473966 1.044228 -1.289426 H 0.729978 0.703952 -1.849754 C 2.436529 1.502426 -2.255658 H 3.440935 1.449965 -1.848088 H 2.328675 0.972764 -3.190237 H 2.101175 2.511310 -2.568245 Methanol-30water-NPT-pos-1_03498 FINAL SINGLE POINT ENERGY -115.605098538887 Magnitude (Debye) : 1.86694 O 1.476441 1.043805 -1.287199 H 0.714349 0.711795 -1.842370 C 2.434615 1.497674 -2.259739 H 3.427071 1.454527 -1.839031 H 2.325997 0.940995 -3.186354 H 2.111694 2.521917 -2.567903 Methanol-30water-NPT-pos-1_03499 FINAL SINGLE POINT ENERGY -115.606275603067 Magnitude (Debye) : 1.83633 O 1.478712 1.043309 -1.285400 H 0.703108 0.722561 -1.827389 C 2.431524 1.493671 -2.263916 H 3.414747 1.459600 -1.829981 H 2.326918 0.903247 -3.182076 H 2.128321 2.529800 -2.563133 Methanol-30water-NPT-pos-1_03500 FINAL SINGLE POINT ENERGY -115.607801949302 Magnitude (Debye) : 1.80231 O 1.480718 1.042793 -1.284013 H 0.696808 0.736159 -1.805289 C 2.427251 1.490318 -2.268289 H 3.405682 1.464546 -1.820925 H 2.331652 0.862987 -3.175325 H 2.149891 2.532835 -2.555041 Methanol-30water-NPT-pos-1_03501 FINAL SINGLE POINT ENERGY -115.609028895803 Magnitude (Debye) : 1.76932 O 1.482542 1.042367 -1.282916 H 0.693737 0.751530 -1.778210 C 2.421986 1.487373 -2.272860 H 3.400291 1.468712 -1.812233 H 2.340181 0.823769 -3.164402 H 2.174542 2.530590 -2.545319 Methanol-30water-NPT-pos-1_03502 FINAL SINGLE POINT ENERGY -115.609364363673 Magnitude (Debye) : 1.74044 O 1.484378 1.042180 -1.281896 H 0.690225 0.766948 -1.749446 C 2.416090 1.484493 -2.277486 H 3.397682 1.471465 -1.804659 H 2.352191 0.788604 -3.148603 H 2.199951 2.524333 -2.536045 Methanol-30water-NPT-pos-1_03503 FINAL SINGLE POINT ENERGY -115.608873746371 Magnitude (Debye) : 1.71651 O 1.486451 1.042371 -1.280721 H 0.681982 0.780648 -1.722400 C 2.410003 1.481298 -2.281897 H 3.396206 1.472252 -1.799108 H 2.367075 0.759517 -3.128462 H 2.223673 2.516613 -2.529402 Methanol-30water-NPT-pos-1_03504 FINAL SINGLE POINT ENERGY -115.608094629936 Magnitude (Debye) : 1.69629 O 1.488860 1.043023 -1.279224 H 0.666552 0.791680 -1.699186 C 2.404147 1.477466 -2.285751 H 3.394189 1.470685 -1.796291 H 2.384004 0.737294 -3.105739 H 2.243520 2.510312 -2.527335 Methanol-30water-NPT-pos-1_03505 FINAL SINGLE POINT ENERGY -115.607272602449 Magnitude (Debye) : 1.67739 O 1.491471 1.044127 -1.277366 H 0.645291 0.800394 -1.679857 C 2.398852 1.472846 -2.288712 H 3.390507 1.466639 -1.796471 H 2.402014 0.721428 -3.083192 H 2.257864 2.507331 -2.531184 Methanol-30water-NPT-pos-1_03506 FINAL SINGLE POINT ENERGY -115.606356639422 Magnitude (Debye) : 1.65767 O 1.493946 1.045610 -1.275202 H 0.622846 0.808078 -1.663007 C 2.394315 1.467526 -2.290515 H 3.384895 1.460308 -1.799347 H 2.420096 0.710346 -3.064119 H 2.265765 2.507557 -2.541424 Methanol-30water-NPT-pos-1_03507 FINAL SINGLE POINT ENERGY -115.605622690734 Magnitude (Debye) : 1.63642 O 1.495904 1.047388 -1.272814 H 0.604706 0.816130 -1.647083 C 2.390612 1.461796 -2.291033 H 3.377986 1.452221 -1.804101 H 2.437261 0.701985 -3.051628 H 2.266914 2.508837 -2.557647 Methanol-30water-NPT-pos-1_03508 FINAL SINGLE POINT ENERGY -115.605623698162 Magnitude (Debye) : 1.61475 O 1.497072 1.049404 -1.270251 H 0.594917 0.825463 -1.631247 C 2.387727 1.456005 -2.290314 H 3.371119 1.443179 -1.809573 H 2.452549 0.694665 -3.047725 H 2.261490 2.507938 -2.578743 Methanol-30water-NPT-pos-1_03509 FINAL SINGLE POINT ENERGY -115.606566512280 Magnitude (Debye) : 1.59523 O 1.497352 1.051641 -1.267523 H 0.594870 0.836257 -1.615648 C 2.385595 1.450401 -2.288588 H 3.365927 1.434147 -1.814539 H 2.465002 0.687814 -3.052595 H 2.250047 2.501797 -2.603202 Methanol-30water-NPT-pos-1_03510 FINAL SINGLE POINT ENERGY -115.607988237834 Magnitude (Debye) : 1.58121 O 1.496852 1.054120 -1.264586 H 0.602865 0.847920 -1.601391 C 2.384145 1.445050 -2.286209 H 3.363779 1.426117 -1.818049 H 2.473675 0.682079 -3.064519 H 2.233415 2.488457 -2.629401 Methanol-30water-NPT-pos-1_03511 FINAL SINGLE POINT ENERGY -115.609130455056 Magnitude (Debye) : 1.57634 O 1.495865 1.056891 -1.261359 H 0.614333 0.859196 -1.590364 C 2.383334 1.439851 -2.283567 H 3.365237 1.420002 -1.819707 H 2.477754 0.678739 -3.080462 H 2.212607 2.467518 -2.655844 Methanol-30water-NPT-pos-1_03512 FINAL SINGLE POINT ENERGY -115.609683460854 Magnitude (Debye) : 1.58358 O 1.494787 1.060011 -1.257735 H 0.623146 0.868513 -1.584750 C 2.383152 1.434600 -2.280978 H 3.369783 1.416559 -1.819776 H 2.476723 0.678871 -3.096972 H 2.188713 2.440200 -2.681342 Methanol-30water-NPT-pos-1_03513 FINAL SINGLE POINT ENERGY -115.609903979038 Magnitude (Debye) : 1.60388 O 1.493935 1.063501 -1.253641 H 0.624480 0.874635 -1.586093 C 2.383612 1.429063 -2.278646 H 3.375985 1.416351 -1.819052 H 2.470503 0.682730 -3.110978 H 2.162783 2.409092 -2.705112 Methanol-30water-NPT-pos-1_03514 FINAL SINGLE POINT ENERGY -115.609813152852 Magnitude (Debye) : 1.63515 O 1.493352 1.067316 -1.249092 H 0.617855 0.877317 -1.594265 C 2.384709 1.423049 -2.276651 H 3.382003 1.419717 -1.818574 H 2.459503 0.689482 -3.120307 H 2.135769 2.377580 -2.726733 Methanol-30water-NPT-pos-1_03515 FINAL SINGLE POINT ENERGY -115.609090564026 Magnitude (Debye) : 1.67252 O 1.492796 1.071347 -1.244212 H 0.607436 0.877355 -1.607292 C 2.386386 1.416483 -2.274995 H 3.386206 1.426767 -1.819306 H 2.444568 0.697239 -3.123946 H 2.108564 2.348996 -2.745927 Methanol-30water-NPT-pos-1_03516 FINAL SINGLE POINT ENERGY -115.607850741007 Magnitude (Debye) : 1.70982 O 1.491903 1.075458 -1.239172 H 0.599291 0.876024 -1.622259 C 2.388502 1.409452 -2.273644 H 3.387656 1.437386 -1.821894 H 2.426861 0.703325 -3.122064 H 2.082138 2.325739 -2.762249 Methanol-30water-NPT-pos-1_03517 FINAL SINGLE POINT ENERGY -115.606730454882 Magnitude (Debye) : 1.74178 O 1.490389 1.079537 -1.234133 H 0.598372 0.874471 -1.636419 C 2.390823 1.402210 -2.272571 H 3.386355 1.451275 -1.826544 H 2.407703 0.704755 -3.115786 H 2.057680 2.308750 -2.774912 Methanol-30water-NPT-pos-1_03518 FINAL SINGLE POINT ENERGY -115.606304664877 Magnitude (Debye) : 1.76554 O 1.488142 1.083516 -1.229201 H 0.606936 0.873354 -1.647901 C 2.393033 1.395107 -2.271781 H 3.383205 1.467979 -1.833013 H 2.388401 0.698878 -3.106677 H 2.036574 2.297573 -2.782921 Methanol-30water-NPT-pos-1_03519 FINAL SINGLE POINT ENERGY -115.606599180933 Magnitude (Debye) : 1.78125 O 1.485260 1.087376 -1.224409 H 0.624080 0.872670 -1.656042 C 2.394779 1.388481 -2.271307 H 3.379684 1.486913 -1.840744 H 2.370143 0.684088 -3.096024 H 2.020189 2.290852 -2.785453 Methanol-30water-NPT-pos-1_03520 FINAL SINGLE POINT ENERGY -115.607127565762 Magnitude (Debye) : 1.79160 O 1.482031 1.091155 -1.219710 H 0.645882 0.871674 -1.661530 C 2.395731 1.382558 -2.271206 H 3.377301 1.507349 -1.849078 H 2.353966 0.660362 -3.084210 H 2.009581 2.286943 -2.782263 Methanol-30water-NPT-pos-1_03521 FINAL SINGLE POINT ENERGY -115.607346133848 Magnitude (Debye) : 1.80040 O 1.478879 1.094931 -1.214981 H 0.666294 0.868982 -1.666211 C 2.395649 1.377401 -2.271518 H 3.376982 1.528366 -1.857506 H 2.340779 0.629359 -3.070566 H 2.005226 2.284437 -2.773938 Methanol-30water-NPT-pos-1_03522 FINAL SINGLE POINT ENERGY -115.607270584092 Magnitude (Debye) : 1.81070 O 1.476218 1.098794 -1.210088 H 0.679352 0.863065 -1.672154 C 2.394432 1.372922 -2.272231 H 3.378672 1.548801 -1.865804 H 2.331367 0.594011 -3.053806 H 2.006881 2.282498 -2.761950 Methanol-30water-NPT-pos-1_03523 FINAL SINGLE POINT ENERGY -115.607017935747 Magnitude (Debye) : 1.82341 O 1.474257 1.102795 -1.204984 H 0.682254 0.853149 -1.680005 C 2.392131 1.368936 -2.273240 H 3.381369 1.567272 -1.874001 H 2.326329 0.557781 -3.032731 H 2.013578 2.281007 -2.748505 Methanol-30water-NPT-pos-1_03524 FINAL SINGLE POINT ENERGY -115.606320365271 Magnitude (Debye) : 1.83686 O 1.472900 1.106900 -1.199777 H 0.676907 0.839875 -1.687955 C 2.388916 1.365226 -2.274361 H 3.383577 1.582316 -1.882182 H 2.326004 0.523916 -3.006824 H 2.023794 2.280442 -2.736231 Methanol-30water-NPT-pos-1_03525 FINAL SINGLE POINT ENERGY -115.605153718347 Magnitude (Debye) : 1.84761 O 1.471852 1.111020 -1.194682 H 0.668300 0.825034 -1.692556 C 2.385015 1.361606 -2.275360 H 3.383905 1.592617 -1.890268 H 2.330410 0.494862 -2.976547 H 2.035755 2.281461 -2.727706 Methanol-30water-NPT-pos-1_03526 FINAL SINGLE POINT ENERGY -115.604141355646 Magnitude (Debye) : 1.85192 O 1.470802 1.115054 -1.189904 H 0.661552 0.810703 -1.690485 C 2.380648 1.357991 -2.276002 H 3.381557 1.597253 -1.897871 H 2.339226 0.471900 -2.943373 H 2.047819 2.284290 -2.724955 Methanol-30water-NPT-pos-1_03527 FINAL SINGLE POINT ENERGY -115.603936734204 Magnitude (Debye) : 1.84717 O 1.469548 1.118942 -1.185571 H 0.659944 0.798461 -1.679785 C 2.375973 1.354432 -2.276091 H 3.376557 1.595887 -1.904268 H 2.351819 0.454992 -2.909615 H 2.058780 2.288187 -2.729064 Methanol-30water-NPT-pos-1_03528 FINAL SINGLE POINT ENERGY -115.604601718677 Magnitude (Debye) : 1.83282 O 1.468051 1.122688 -1.181697 H 0.664143 0.788934 -1.660312 C 2.371069 1.351109 -2.275486 H 3.369724 1.588845 -1.908475 H 2.367316 0.442875 -2.878084 H 2.067960 2.291367 -2.740063 Methanol-30water-NPT-pos-1_03529 FINAL SINGLE POINT ENERGY -115.605648455362 Magnitude (Debye) : 1.81040 O 1.466437 1.126365 -1.178191 H 0.672093 0.781562 -1.633713 C 2.365947 1.348261 -2.274114 H 3.362418 1.577064 -1.909409 H 2.384688 0.433513 -2.851582 H 2.075114 2.291444 -2.757096 Methanol-30water-NPT-pos-1_03530 FINAL SINGLE POINT ENERGY -115.606626035712 Magnitude (Debye) : 1.78291 O 1.464971 1.130114 -1.174881 H 0.679439 0.774633 -1.603042 C 2.360590 1.346075 -2.271967 H 3.356083 1.561913 -1.906122 H 2.402849 0.424905 -2.832279 H 2.080246 2.286150 -2.778747 Methanol-30water-NPT-pos-1_03531 FINAL SINGLE POINT ENERGY -115.607571898847 Magnitude (Debye) : 1.75395 O 1.463967 1.134109 -1.171574 H 0.681003 0.765850 -1.571786 C 2.355009 1.344579 -2.269101 H 3.351679 1.544943 -1.898064 H 2.420694 0.415975 -2.821161 H 2.083446 2.273973 -2.803407 Methanol-30water-NPT-pos-1_03532 FINAL SINGLE POINT ENERGY -115.608625074441 Magnitude (Debye) : 1.72675 O 1.463615 1.138474 -1.168155 H 0.673539 0.753610 -1.542366 C 2.349299 1.343604 -2.265623 H 3.349230 1.527654 -1.885311 H 2.437120 0.407029 -2.817827 H 2.084799 2.254554 -2.829571 Methanol-30water-NPT-pos-1_03533 FINAL SINGLE POINT ENERGY -115.609302308173 Magnitude (Debye) : 1.70352 O 1.463833 1.143202 -1.164643 H 0.658138 0.738300 -1.515144 C 2.343654 1.342814 -2.261664 H 3.347733 1.511363 -1.868631 H 2.451056 0.399467 -2.820724 H 2.084329 2.228783 -2.856049 Methanol-30water-NPT-pos-1_03534 FINAL SINGLE POINT ENERGY -115.608980869131 Magnitude (Debye) : 1.68491 O 1.464285 1.148155 -1.161149 H 0.639818 0.722327 -1.488989 C 2.338339 1.341792 -2.257352 H 3.345527 1.497185 -1.849359 H 2.461555 0.394979 -2.827653 H 2.081990 2.198629 -2.882046 Methanol-30water-NPT-pos-1_03535 FINAL SINGLE POINT ENERGY -115.607927508816 Magnitude (Debye) : 1.67007 O 1.464559 1.153142 -1.157780 H 0.624707 0.708860 -1.462679 C 2.333627 1.340143 -2.252800 H 3.340937 1.486066 -1.829132 H 2.467919 0.394743 -2.836286 H 2.077696 2.166723 -2.907082 Methanol-30water-NPT-pos-1_03536 FINAL SINGLE POINT ENERGY -115.607049635936 Magnitude (Debye) : 1.65763 O 1.464324 1.158000 -1.154576 H 0.617424 0.700469 -1.435806 C 2.329731 1.337576 -2.248115 H 3.332885 1.478809 -1.809580 H 2.469806 0.398916 -2.844567 H 2.071404 2.135766 -2.930725 Methanol-30water-NPT-pos-1_03537 FINAL SINGLE POINT ENERGY -115.606900746729 Magnitude (Debye) : 1.64659 O 1.463416 1.162642 -1.151497 H 0.619771 0.698310 -1.408936 C 2.326750 1.333965 -2.243424 H 3.321282 1.476066 -1.792063 H 2.467279 0.406484 -2.850950 H 2.063214 2.107956 -2.952258 Methanol-30water-NPT-pos-1_03538 FINAL SINGLE POINT ENERGY -115.607211824327 Magnitude (Debye) : 1.63674 O 1.461862 1.167083 -1.148434 H 0.630293 0.701767 -1.383443 C 2.324646 1.329361 -2.238883 H 3.307133 1.478317 -1.777526 H 2.460796 0.415388 -2.854527 H 2.053428 2.084663 -2.970467 Methanol-30water-NPT-pos-1_03539 FINAL SINGLE POINT ENERGY -115.607261049474 Magnitude (Debye) : 1.62880 O 1.459887 1.171444 -1.145233 H 0.644384 0.708402 -1.361239 C 2.323256 1.323955 -2.234661 H 3.292350 1.485828 -1.766451 H 2.451148 0.422876 -2.855022 H 2.042529 2.066444 -2.983756 Methanol-30water-NPT-pos-1_03540 FINAL SINGLE POINT ENERGY -115.606909930612 Magnitude (Debye) : 1.62410 O 1.457844 1.175920 -1.141726 H 0.655393 0.714502 -1.344366 C 2.322340 1.318018 -2.230905 H 3.279272 1.498601 -1.758973 H 2.439348 0.426065 -2.852632 H 2.031087 2.053284 -2.990544 Methanol-30water-NPT-pos-1_03541 FINAL SINGLE POINT ENERGY -115.606937780191 Magnitude (Debye) : 1.62393 O 1.456057 1.180687 -1.137784 H 0.657488 0.716715 -1.334343 C 2.321649 1.311823 -2.227719 H 3.269954 1.516281 -1.755098 H 2.426501 0.422659 -2.847717 H 2.019634 2.044876 -2.989760 Methanol-30water-NPT-pos-1_03542 FINAL SINGLE POINT ENERGY -115.607663186986 Magnitude (Debye) : 1.62865 O 1.454600 1.185769 -1.133368 H 0.649320 0.714240 -1.331445 C 2.321003 1.305587 -2.225141 H 3.265463 1.538043 -1.754952 H 2.413663 0.411637 -2.840419 H 2.008561 2.040803 -2.981207 Methanol-30water-NPT-pos-1_03543 FINAL SINGLE POINT ENERGY -115.608321051462 Magnitude (Debye) : 1.63757 O 1.453236 1.190994 -1.128532 H 0.634996 0.709501 -1.334593 C 2.320325 1.299437 -2.223146 H 3.265501 1.562520 -1.758903 H 2.401748 0.393624 -2.830441 H 1.998058 2.040626 -2.965708 Methanol-30water-NPT-pos-1_03544 FINAL SINGLE POINT ENERGY -115.608355680226 Magnitude (Debye) : 1.64935 O 1.451601 1.196094 -1.123388 H 0.621152 0.706516 -1.341978 C 2.319636 1.293422 -2.221650 H 3.268605 1.587860 -1.767432 H 2.391478 0.370738 -2.817143 H 1.988094 2.043889 -2.945011 Methanol-30water-NPT-pos-1_03545 FINAL SINGLE POINT ENERGY -115.608115383535 Magnitude (Debye) : 1.66279 O 1.449417 1.200834 -1.118049 H 0.613381 0.708788 -1.351802 C 2.319010 1.287549 -2.220530 H 3.272772 1.611947 -1.780852 H 2.383376 0.345972 -2.799894 H 1.978468 2.050043 -2.921492 Methanol-30water-NPT-pos-1_03546 FINAL SINGLE POINT ENERGY -115.608119852178 Magnitude (Debye) : 1.67724 O 1.446597 1.205083 -1.112608 H 0.614361 0.718149 -1.362721 C 2.318519 1.281838 -2.219647 H 3.276178 1.632722 -1.799022 H 2.377768 0.322410 -2.778457 H 1.968916 2.058312 -2.897710 Methanol-30water-NPT-pos-1_03547 FINAL SINGLE POINT ENERGY -115.608352663771 Magnitude (Debye) : 1.69284 O 1.443264 1.208830 -1.107111 H 0.623335 0.734412 -1.374071 C 2.318179 1.276355 -2.218869 H 3.277712 1.648504 -1.821210 H 2.374784 0.302530 -2.753230 H 1.959234 2.067525 -2.875960 Methanol-30water-NPT-pos-1_03548 FINAL SINGLE POINT ENERGY -115.608256813075 Magnitude (Debye) : 1.71063 O 1.439737 1.212181 -1.101548 H 0.636288 0.755475 -1.386042 C 2.317924 1.271230 -2.218079 H 3.277249 1.658229 -1.846105 H 2.374373 0.287726 -2.725312 H 1.949382 2.076072 -2.857981 Methanol-30water-NPT-pos-1_03549 FINAL SINGLE POINT ENERGY -115.607474814491 Magnitude (Debye) : 1.73211 O 1.436459 1.215322 -1.095860 H 0.646951 0.777970 -1.399649 C 2.317608 1.266653 -2.217178 H 3.275670 1.661598 -1.871952 H 2.376325 0.278085 -2.696413 H 1.939488 2.082043 -2.844889 Methanol-30water-NPT-pos-1_03550 FINAL SINGLE POINT ENERGY -115.606477896080 Magnitude (Debye) : 1.75791 O 1.433854 1.218433 -1.089982 H 0.649284 0.798761 -1.416141 C 2.317033 1.262836 -2.216084 H 3.274619 1.659071 -1.896783 H 2.380299 0.272435 -2.668637 H 1.929804 2.083561 -2.837302 Methanol-30water-NPT-pos-1_03551 FINAL SINGLE POINT ENERGY -115.605764305657 Magnitude (Debye) : 1.78695 O 1.432108 1.221574 -1.083929 H 0.640934 0.816857 -1.435709 C 2.316003 1.259975 -2.214727 H 3.275991 1.651693 -1.918712 H 2.385863 0.268732 -2.644147 H 1.920605 2.079160 -2.835502 Methanol-30water-NPT-pos-1_03552 FINAL SINGLE POINT ENERGY -115.605197272070 Magnitude (Debye) : 1.81653 O 1.431082 1.224646 -1.077861 H 0.624735 0.833994 -1.456587 C 2.314385 1.258186 -2.213045 H 3.281190 1.640756 -1.936243 H 2.392510 0.264785 -2.624743 H 1.912113 2.068075 -2.839568 Methanol-30water-NPT-pos-1_03553 FINAL SINGLE POINT ENERGY -115.604671746196 Magnitude (Debye) : 1.84316 O 1.430441 1.227483 -1.072039 H 0.606553 0.853201 -1.475655 C 2.312172 1.257455 -2.210993 H 3.290427 1.627436 -1.948500 H 2.399661 0.259141 -2.611455 H 1.904450 2.050375 -2.849446 Methanol-30water-NPT-pos-1_03554 FINAL SINGLE POINT ENERGY -115.604533207817 Magnitude (Debye) : 1.86338 O 1.429869 1.229958 -1.066743 H 0.591942 0.876996 -1.489856 C 2.309506 1.257612 -2.208550 H 3.302422 1.612598 -1.955294 H 2.406662 0.251691 -2.604335 H 1.897633 2.026912 -2.864948 Methanol-30water-NPT-pos-1_03555 FINAL SINGLE POINT ENERGY -115.605075598586 Magnitude (Debye) : 1.87464 O 1.429184 1.232036 -1.062193 H 0.584155 0.906500 -1.497199 C 2.306651 1.258346 -2.205728 H 3.314721 1.596855 -1.957001 H 2.412803 0.243630 -2.602527 H 1.891621 1.999086 -2.885665 Methanol-30water-NPT-pos-1_03556 FINAL SINGLE POINT ENERGY -115.606154808601 Magnitude (Debye) : 1.87607 O 1.428380 1.233770 -1.058517 H 0.583526 0.941355 -1.497170 C 2.303904 1.259275 -2.202581 H 3.324482 1.580770 -1.954336 H 2.417388 0.236801 -2.604566 H 1.886413 1.968480 -2.910802 Methanol-30water-NPT-pos-1_03557 FINAL SINGLE POINT ENERGY -115.607221096625 Magnitude (Debye) : 1.86897 O 1.427614 1.235281 -1.055732 H 0.587486 0.980034 -1.490826 C 2.301503 1.260022 -2.199208 H 3.329340 1.565052 -1.948119 H 2.419836 0.232873 -2.608743 H 1.882166 1.936518 -2.938990 Methanol-30water-NPT-pos-1_03558 FINAL SINGLE POINT ENERGY -115.607729817317 Magnitude (Debye) : 1.85656 O 1.427179 1.236725 -1.053752 H 0.591066 1.020375 -1.480602 C 2.299566 1.260279 -2.195758 H 3.328056 1.550625 -1.939104 H 2.419789 0.232711 -2.613429 H 1.879240 1.904306 -2.968225 Methanol-30water-NPT-pos-1_03559 FINAL SINGLE POINT ENERGY -115.607708982160 Magnitude (Debye) : 1.84290 O 1.427407 1.238245 -1.052435 H 0.588473 1.060366 -1.469547 C 2.298069 1.259835 -2.192426 H 3.320851 1.538613 -1.927873 H 2.417190 0.236076 -2.617288 H 1.878133 1.872729 -2.996059 Methanol-30water-NPT-pos-1_03560 FINAL SINGLE POINT ENERGY -115.607531433042 Magnitude (Debye) : 1.83123 O 1.428484 1.239922 -1.051678 H 0.576073 1.098951 -1.459832 C 2.296871 1.258569 -2.189424 H 3.309381 1.530225 -1.914806 H 2.412317 0.241629 -2.619399 H 1.879302 1.842697 -3.020022 Methanol-30water-NPT-pos-1_03561 FINAL SINGLE POINT ENERGY -115.607128067741 Magnitude (Debye) : 1.82255 O 1.430288 1.241764 -1.051493 H 0.555070 1.136228 -1.451506 C 2.295761 1.256432 -2.186941 H 3.296291 1.526574 -1.900126 H 2.405769 0.247175 -2.619273 H 1.882966 1.815354 -3.038127 Methanol-30water-NPT-pos-1_03562 FINAL SINGLE POINT ENERGY -115.606288960700 Magnitude (Debye) : 1.81545 O 1.432413 1.243745 -1.051982 H 0.531044 1.172748 -1.442868 C 2.294550 1.253422 -2.185101 H 3.284371 1.528428 -1.884075 H 2.398392 0.250158 -2.616765 H 1.888966 1.792134 -3.049289 Methanol-30water-NPT-pos-1_03563 FINAL SINGLE POINT ENERGY -115.605491277472 Magnitude (Debye) : 1.80698 O 1.434377 1.245857 -1.053246 H 0.510812 1.208774 -1.431963 C 2.293161 1.249560 -2.183929 H 3.275510 1.535929 -1.867167 H 2.391174 0.248325 -2.611911 H 1.896739 1.774651 -3.053538 Methanol-30water-NPT-pos-1_03564 FINAL SINGLE POINT ENERGY -115.605477430326 Magnitude (Debye) : 1.79423 O 1.435806 1.248120 -1.055321 H 0.499514 1.244099 -1.417727 C 2.291683 1.244869 -2.183348 H 3.269981 1.548400 -1.850399 H 2.385092 0.240437 -2.604733 H 1.905398 1.764447 -3.051967 Methanol-30water-NPT-pos-1_03565 FINAL SINGLE POINT ENERGY -115.606466392933 Magnitude (Debye) : 1.77540 O 1.436521 1.250566 -1.058148 H 0.499209 1.278262 -1.400359 C 2.290346 1.239355 -2.183198 H 3.266508 1.564367 -1.835219 H 2.380970 0.226732 -2.595136 H 1.913923 1.762646 -3.046357 Methanol-30water-NPT-pos-1_03566 FINAL SINGLE POINT ENERGY -115.607949008939 Magnitude (Debye) : 1.75042 O 1.436565 1.253216 -1.061584 H 0.508462 1.310845 -1.381275 C 2.289425 1.233014 -2.183293 H 3.263060 1.581836 -1.823233 H 2.379370 0.208903 -2.582960 H 1.921446 1.769565 -3.038546 Methanol-30water-NPT-pos-1_03567 FINAL SINGLE POINT ENERGY -115.609073956704 Magnitude (Debye) : 1.72128 O 1.436194 1.256057 -1.065411 H 0.522497 1.341774 -1.362877 C 2.289135 1.225866 -2.183491 H 3.257831 1.598695 -1.815809 H 2.380554 0.189588 -2.568174 H 1.927514 1.784385 -3.029748 Methanol-30water-NPT-pos-1_03568 FINAL SINGLE POINT ENERGY -115.609425468043 Magnitude (Debye) : 1.69180 O 1.435804 1.259038 -1.069381 H 0.534377 1.371507 -1.348001 C 2.289569 1.218006 -2.183743 H 3.249974 1.613114 -1.813751 H 2.384521 0.171598 -2.551086 H 1.932212 1.805060 -3.020200 Methanol-30water-NPT-pos-1_03569 FINAL SINGLE POINT ENERGY -115.609333198080 Magnitude (Debye) : 1.66658 O 1.435751 1.262084 -1.073272 H 0.537989 1.400860 -1.338954 C 2.290687 1.209623 -2.184092 H 3.239940 1.623828 -1.817125 H 2.391069 0.157187 -2.532444 H 1.936049 1.828568 -3.009364 Methanol-30water-NPT-pos-1_03570 FINAL SINGLE POINT ENERGY -115.608917208424 Magnitude (Debye) : 1.64927 O 1.436113 1.265135 -1.076959 H 0.531831 1.430339 -1.336498 C 2.292344 1.200988 -2.184631 H 3.229434 1.630268 -1.825245 H 2.399865 0.147527 -2.513429 H 1.939679 1.851472 -2.996534 Methanol-30water-NPT-pos-1_03571 FINAL SINGLE POINT ENERGY -115.607770998065 Magnitude (Debye) : 1.64140 O 1.436627 1.268196 -1.080427 H 0.520063 1.459508 -1.339707 C 2.294334 1.192418 -2.185451 H 3.221050 1.632537 -1.836811 H 2.410501 0.142475 -2.495543 H 1.943615 1.870572 -2.981484 Methanol-30water-NPT-pos-1_03572 FINAL SINGLE POINT ENERGY -115.605965411082 Magnitude (Debye) : 1.64248 O 1.436877 1.271319 -1.083717 H 0.509571 1.487148 -1.346800 C 2.296458 1.184245 -2.186586 H 3.217582 1.631176 -1.850211 H 2.422532 0.140648 -2.480423 H 1.948037 1.883458 -2.964870 Methanol-30water-NPT-pos-1_03573 FINAL SINGLE POINT ENERGY -115.604389592145 Magnitude (Debye) : 1.65065 O 1.436524 1.274566 -1.086881 H 0.506248 1.511940 -1.356055 C 2.298596 1.176769 -2.187989 H 3.221098 1.626767 -1.863918 H 2.435481 0.139852 -2.469598 H 1.952736 1.888862 -2.948321 Methanol-30water-NPT-pos-1_03574 FINAL SINGLE POINT ENERGY -115.603836850674 Magnitude (Debye) : 1.66321 O 1.435437 1.277970 -1.089953 H 0.513004 1.533061 -1.366304 C 2.300755 1.170220 -2.189517 H 3.232104 1.619535 -1.876839 H 2.448802 0.137837 -2.464189 H 1.957158 1.886760 -2.934249 Methanol-30water-NPT-pos-1_03575 FINAL SINGLE POINT ENERGY -115.604316179160 Magnitude (Debye) : 1.67734 O 1.433711 1.281503 -1.092937 H 0.529272 1.550487 -1.377129 C 2.303082 1.164699 -2.190956 H 3.249240 1.609202 -1.888461 H 2.461799 0.133170 -2.464657 H 1.960556 1.878212 -2.925437 Methanol-30water-NPT-pos-1_03576 FINAL SINGLE POINT ENERGY -115.605170452812 Magnitude (Debye) : 1.69104 O 1.431653 1.285075 -1.095805 H 0.551221 1.565149 -1.388953 C 2.305812 1.160145 -2.192085 H 3.269702 1.595211 -1.898750 H 2.473570 0.125814 -2.470679 H 1.962235 1.864888 -2.924416 Methanol-30water-NPT-pos-1_03577 FINAL SINGLE POINT ENERGY -115.605907688975 Magnitude (Debye) : 1.70381 O 1.429715 1.288541 -1.098508 H 0.572696 1.578824 -1.402941 C 2.309185 1.156367 -2.192752 H 3.290142 1.577142 -1.907918 H 2.483025 0.117041 -2.481243 H 1.961872 1.848359 -2.932708 Methanol-30water-NPT-pos-1_03578 FINAL SINGLE POINT ENERGY -115.606634270478 Magnitude (Debye) : 1.71653 O 1.428348 1.291755 -1.101009 H 0.587535 1.593500 -1.420421 C 2.313361 1.153132 -2.192947 H 3.307616 1.555087 -1.916192 H 2.489037 0.108776 -2.494889 H 1.959798 1.829417 -2.950174 Methanol-30water-NPT-pos-1_03579 FINAL SINGLE POINT ENERGY -115.607443726059 Magnitude (Debye) : 1.73037 O 1.427787 1.294642 -1.103349 H 0.592910 1.610178 -1.441732 C 2.318351 1.150232 -2.192825 H 3.320306 1.529811 -1.923642 H 2.490632 0.102776 -2.509999 H 1.957064 1.807891 -2.974822 Methanol-30water-NPT-pos-1_03580 FINAL SINGLE POINT ENERGY -115.607771512032 Magnitude (Debye) : 1.74595 O 1.427946 1.297258 -1.105694 H 0.591027 1.628033 -1.465379 C 2.324010 1.147511 -2.192670 H 3.327918 1.502730 -1.930097 H 2.487172 0.100011 -2.525040 H 1.955207 1.783075 -3.003276 Methanol-30water-NPT-pos-1_03581 FINAL SINGLE POINT ENERGY -115.607236536497 Magnitude (Debye) : 1.76329 O 1.428535 1.299753 -1.108301 H 0.587316 1.644869 -1.488454 C 2.330055 1.144843 -2.192817 H 3.331733 1.475713 -1.935137 H 2.478454 0.100377 -2.538714 H 1.955828 1.754471 -3.031708 Methanol-30water-NPT-pos-1_03582 FINAL SINGLE POINT ENERGY -115.606317290967 Magnitude (Debye) : 1.78193 O 1.429260 1.302296 -1.111432 H 0.587146 1.658364 -1.507907 C 2.336129 1.142109 -2.193571 H 3.334194 1.450748 -1.938209 H 2.464748 0.102708 -2.550024 H 1.960167 1.722384 -3.056797 Methanol-30water-NPT-pos-1_03583 FINAL SINGLE POINT ENERGY -115.605828130285 Magnitude (Debye) : 1.80085 O 1.429958 1.305007 -1.115281 H 0.593668 1.667058 -1.521620 C 2.341887 1.139190 -2.195125 H 3.338007 1.429499 -1.938824 H 2.446756 0.105037 -2.558251 H 1.968826 1.688191 -3.076444 Methanol-30water-NPT-pos-1_03584 FINAL SINGLE POINT ENERGY -115.606034790464 Magnitude (Debye) : 1.81808 O 1.430637 1.307927 -1.119934 H 0.607046 1.670822 -1.528958 C 2.347090 1.135957 -2.197509 H 3.344933 1.412887 -1.936828 H 2.425536 0.105074 -2.562864 H 1.981641 1.654284 -3.090162 Methanol-30water-NPT-pos-1_03585 FINAL SINGLE POINT ENERGY -115.606422254254 Magnitude (Debye) : 1.83090 O 1.431479 1.311003 -1.125351 H 0.624407 1.670973 -1.530947 C 2.351674 1.132268 -2.200574 H 3.354899 1.400863 -1.932580 H 2.402375 0.100832 -2.563405 H 1.997741 1.623760 -3.099102 Methanol-30water-NPT-pos-1_03586 FINAL SINGLE POINT ENERGY -115.606414892664 Magnitude (Debye) : 1.83679 O 1.432804 1.314109 -1.131383 H 0.640405 1.670035 -1.530050 C 2.355743 1.127949 -2.204041 H 3.366028 1.392517 -1.926929 H 2.378676 0.091262 -2.559435 H 2.015799 1.599855 -3.105634 Methanol-30water-NPT-pos-1_03587 FINAL SINGLE POINT ENERGY -115.606305733570 Magnitude (Debye) : 1.83440 O 1.434963 1.317099 -1.137831 H 0.649017 1.670922 -1.529276 C 2.359480 1.122807 -2.207596 H 3.375567 1.386457 -1.920957 H 2.355844 0.076634 -2.550601 H 2.034482 1.585189 -3.112396 Methanol-30water-NPT-pos-1_03588 FINAL SINGLE POINT ENERGY -115.606760622848 Magnitude (Debye) : 1.82372 O 1.438147 1.319899 -1.144549 H 0.646731 1.675443 -1.530547 C 2.363027 1.116666 -2.211021 H 3.381083 1.381237 -1.915638 H 2.335211 0.058495 -2.536842 H 2.052944 1.580995 -3.121026 Methanol-30water-NPT-pos-1_03589 FINAL SINGLE POINT ENERGY -115.607506055566 Magnitude (Debye) : 1.80552 O 1.442232 1.322579 -1.151522 H 0.635037 1.683145 -1.533479 C 2.366410 1.109420 -2.214279 H 3.381359 1.375689 -1.911564 H 2.317966 0.039198 -2.518601 H 2.071096 1.586686 -3.131236 Methanol-30water-NPT-pos-1_03590 FINAL SINGLE POINT ENERGY -115.607742542090 Magnitude (Debye) : 1.78087 O 1.446838 1.325331 -1.158842 H 0.619545 1.691730 -1.535917 C 2.369522 1.101071 -2.217506 H 3.376783 1.369099 -1.908812 H 2.305092 0.021209 -2.496950 H 2.089455 1.600018 -3.140925 Methanol-30water-NPT-pos-1_03591 FINAL SINGLE POINT ENERGY -115.607440568902 Magnitude (Debye) : 1.75140 O 1.451527 1.328367 -1.166599 H 0.606710 1.698562 -1.535564 C 2.372182 1.091723 -2.220926 H 3.369244 1.361225 -1.906941 H 2.297293 0.006438 -2.473531 H 2.108700 1.617769 -3.147228 Methanol-30water-NPT-pos-1_03592 FINAL SINGLE POINT ENERGY -115.607242930318 Magnitude (Debye) : 1.71965 O 1.455970 1.331838 -1.174805 H 0.601152 1.701883 -1.531182 C 2.374196 1.081567 -2.224740 H 3.361561 1.352177 -1.905142 H 2.294908 -0.004238 -2.450375 H 2.129256 1.636566 -3.147774 Methanol-30water-NPT-pos-1_03593 FINAL SINGLE POINT ENERGY -115.607552180831 Magnitude (Debye) : 1.68857 O 1.460018 1.335795 -1.183372 H 0.604468 1.701300 -1.522984 C 2.375444 1.070854 -2.229036 H 3.356529 1.342176 -1.902505 H 2.297863 -0.011191 -2.429642 H 2.151072 1.653572 -3.141546 Methanol-30water-NPT-pos-1_03594 FINAL SINGLE POINT ENERGY -115.607999093724 Magnitude (Debye) : 1.66071 O 1.463714 1.340176 -1.192113 H 0.614944 1.697840 -1.512584 C 2.375947 1.059882 -2.233748 H 3.355857 1.331262 -1.898366 H 2.305665 -0.015957 -2.413365 H 2.173599 1.666927 -3.129235 Methanol-30water-NPT-pos-1_03595 FINAL SINGLE POINT ENERGY -115.607847502728 Magnitude (Debye) : 1.63742 O 1.467287 1.344818 -1.200771 H 0.627877 1.693733 -1.502667 C 2.375897 1.048957 -2.238646 H 3.359535 1.319117 -1.892565 H 2.317460 -0.020811 -2.403217 H 2.195929 1.675940 -3.113157 Methanol-30water-NPT-pos-1_03596 FINAL SINGLE POINT ENERGY -115.606982729088 Magnitude (Debye) : 1.61870 O 1.471056 1.349500 -1.209073 H 0.637025 1.691745 -1.496299 C 2.375625 1.038340 -2.243392 H 3.365984 1.305107 -1.885472 H 2.332153 -0.027984 -2.400338 H 2.217018 1.681032 -3.096804 Methanol-30water-NPT-pos-1_03597 FINAL SINGLE POINT ENERGY -115.606117871031 Magnitude (Debye) : 1.60361 O 1.475257 1.354037 -1.216804 H 0.637718 1.693873 -1.495785 C 2.375514 1.028179 -2.247631 H 3.372866 1.288537 -1.877785 H 2.348511 -0.038735 -2.405230 H 2.235956 1.683343 -3.084030 Methanol-30water-NPT-pos-1_03598 FINAL SINGLE POINT ENERGY -115.605605082201 Magnitude (Debye) : 1.59097 O 1.479836 1.358363 -1.223885 H 0.630077 1.700058 -1.501681 C 2.375913 1.018493 -2.251109 H 3.378018 1.268923 -1.870244 H 2.365215 -0.052725 -2.417737 H 2.252209 1.684020 -3.077960 Methanol-30water-NPT-pos-1_03599 FINAL SINGLE POINT ENERGY -115.605132970423 Magnitude (Debye) : 1.57987 O 1.484455 1.362537 -1.230363 H 0.619043 1.708227 -1.512881 C 2.377071 1.009220 -2.253763 H 3.380141 1.246183 -1.863403 H 2.380867 -0.068098 -2.437105 H 2.265738 1.683441 -3.079990 Methanol-30water-NPT-pos-1_03600 FINAL SINGLE POINT ENERGY -115.604644684534 Magnitude (Debye) : 1.57034 O 1.488689 1.366670 -1.236362 H 0.611174 1.715619 -1.527622 C 2.379123 1.000295 -2.255748 H 3.379123 1.220672 -1.857493 H 2.394003 -0.082203 -2.462096 H 2.276944 1.680867 -3.089393 Methanol-30water-NPT-pos-1_03601 FINAL SINGLE POINT ENERGY -115.604554728730 Magnitude (Debye) : 1.56415 O 1.492220 1.370837 -1.242014 H 0.611463 1.720068 -1.544405 C 2.382083 0.991686 -2.257385 H 3.376023 1.193108 -1.852395 H 2.403188 -0.092524 -2.491144 H 2.286495 1.674798 -3.103784 Methanol-30water-NPT-pos-1_03602 FINAL SINGLE POINT ENERGY -115.605173783913 Magnitude (Debye) : 1.56491 O 1.494923 1.375042 -1.247425 H 0.621830 1.720613 -1.562447 C 2.385867 0.983394 -2.259048 H 3.372757 1.164401 -1.847694 H 2.407128 -0.097391 -2.522516 H 2.295133 1.663755 -3.120073 Methanol-30water-NPT-pos-1_03603 FINAL SINGLE POINT ENERGY -115.606295610154 Magnitude (Debye) : 1.57702 O 1.496879 1.379203 -1.252657 H 0.640798 1.717654 -1.581874 C 2.390324 0.975441 -2.261062 H 3.371497 1.135435 -1.842863 H 2.404806 -0.096376 -2.554481 H 2.303539 1.647009 -3.135420 Methanol-30water-NPT-pos-1_03604 FINAL SINGLE POINT ENERGY -115.607311160632 Magnitude (Debye) : 1.60377 O 1.498355 1.383164 -1.257712 H 0.663859 1.712844 -1.603764 C 2.395297 0.967854 -2.263620 H 3.373889 1.106854 -1.837537 H 2.395564 -0.090370 -2.585457 H 2.312267 1.625002 -3.147895 Methanol-30water-NPT-pos-1_03605 FINAL SINGLE POINT ENERGY -115.607860628913 Magnitude (Debye) : 1.64515 O 1.499720 1.386733 -1.262548 H 0.684856 1.708555 -1.629871 C 2.400682 0.960659 -2.266736 H 3.380388 1.078936 -1.831785 H 2.379154 -0.081415 -2.614127 H 2.321737 1.599447 -3.156820 Methanol-30water-NPT-pos-1_03606 FINAL SINGLE POINT ENERGY -115.608082181440 Magnitude (Debye) : 1.69694 O 1.501282 1.389760 -1.267142 H 0.698792 1.706761 -1.661634 C 2.406455 0.953867 -2.270254 H 3.390065 1.051601 -1.826206 H 2.355718 -0.072253 -2.639485 H 2.332265 1.573143 -3.162813 Methanol-30water-NPT-pos-1_03607 FINAL SINGLE POINT ENERGY -115.608032758639 Magnitude (Debye) : 1.75159 O 1.503099 1.392222 -1.271582 H 0.704859 1.707800 -1.698727 C 2.412652 0.947442 -2.273902 H 3.401011 1.024534 -1.821761 H 2.325753 -0.065593 -2.660767 H 2.344121 1.549488 -3.167462 Methanol-30water-NPT-pos-1_03608 FINAL SINGLE POINT ENERGY -115.607539385555 Magnitude (Debye) : 1.80068 O 1.504968 1.394230 -1.276104 H 0.706746 1.710216 -1.738476 C 2.419302 0.941281 -2.277409 H 3.411107 0.997318 -1.819431 H 2.290088 -0.063224 -2.677301 H 2.357597 1.531712 -3.172597 Methanol-30water-NPT-pos-1_03609 FINAL SINGLE POINT ENERGY -115.606878655788 Magnitude (Debye) : 1.83777 O 1.506592 1.395966 -1.281027 H 0.709879 1.711834 -1.776911 C 2.426368 0.935230 -2.280614 H 3.418768 0.969551 -1.819867 H 2.249931 -0.065351 -2.688393 H 2.373052 1.521993 -3.179302 Methanol-30water-NPT-pos-1_03610 FINAL SINGLE POINT ENERGY -115.606597694317 Magnitude (Debye) : 1.86040 O 1.507762 1.397601 -1.286645 H 0.718484 1.710934 -1.810385 C 2.433697 0.929120 -2.283549 H 3.423393 0.940892 -1.823155 H 2.206933 -0.070529 -2.693398 H 2.390884 1.520838 -3.187176 Methanol-30water-NPT-pos-1_03611 FINAL SINGLE POINT ENERGY -115.606860973423 Magnitude (Debye) : 1.87041 O 1.508441 1.399250 -1.293145 H 0.734137 1.706839 -1.836691 C 2.441009 0.922817 -2.286408 H 3.425454 0.911066 -1.828747 H 2.163151 -0.076255 -2.691959 H 2.411422 1.527073 -3.194349 Methanol-30water-NPT-pos-1_03612 FINAL SINGLE POINT ENERGY -115.607327278057 Magnitude (Debye) : 1.87257 O 1.508776 1.400953 -1.300561 H 0.755471 1.700062 -1.855610 C 2.447938 0.916250 -2.289444 H 3.426245 0.879836 -1.835569 H 2.120856 -0.079871 -2.684293 H 2.434794 1.538394 -3.198252 Methanol-30water-NPT-pos-1_03613 FINAL SINGLE POINT ENERGY -115.607481015897 Magnitude (Debye) : 1.87261 O 1.509070 1.402677 -1.308758 H 0.778446 1.692209 -1.869070 C 2.454106 0.909419 -2.292860 H 3.427330 0.847001 -1.842282 H 2.082229 -0.079379 -2.671370 H 2.460848 1.552140 -3.196600 Methanol-30water-NPT-pos-1_03614 FINAL SINGLE POINT ENERGY -115.607188054090 Magnitude (Debye) : 1.87492 O 1.509723 1.404341 -1.317462 H 0.797350 1.685572 -1.880679 C 2.459217 0.902381 -2.296716 H 3.429815 0.812437 -1.847650 H 2.049034 -0.073984 -2.654946 H 2.489179 1.565941 -3.188128 Methanol-30water-NPT-pos-1_03615 FINAL SINGLE POINT ENERGY -115.606869930705 Magnitude (Debye) : 1.88094 O 1.511096 1.405879 -1.326367 H 0.807009 1.682221 -1.894148 C 2.463141 0.895243 -2.300908 H 3.433740 0.776192 -1.850863 H 2.022339 -0.064336 -2.637462 H 2.519236 1.578136 -3.172915 Methanol-30water-NPT-pos-1_03616 FINAL SINGLE POINT ENERGY -115.606631014271 Magnitude (Debye) : 1.88882 O 1.513322 1.407311 -1.335292 H 0.805688 1.682842 -1.910895 C 2.465949 0.888136 -2.305175 H 3.437927 0.738589 -1.851650 H 2.002335 -0.052475 -2.621840 H 2.550459 1.587965 -3.152353 Methanol-30water-NPT-pos-1_03617 FINAL SINGLE POINT ENERGY -115.605929728027 Magnitude (Debye) : 1.89428 O 1.516246 1.408775 -1.344266 H 0.796246 1.686279 -1.928935 C 2.467867 0.881190 -2.309164 H 3.440393 0.700245 -1.850146 H 1.988344 -0.041421 -2.611164 H 2.582412 1.595538 -3.128860 Methanol-30water-NPT-pos-1_03618 FINAL SINGLE POINT ENERGY -115.604746934738 Magnitude (Debye) : 1.89222 O 1.519538 1.410465 -1.353444 H 0.784196 1.690329 -1.944326 C 2.469192 0.874509 -2.312514 H 3.439077 0.661976 -1.846620 H 1.979111 -0.034333 -2.608261 H 2.614863 1.601585 -3.105336 Methanol-30water-NPT-pos-1_03619 FINAL SINGLE POINT ENERGY -115.603994945631 Magnitude (Debye) : 1.87859 O 1.522884 1.412556 -1.362972 H 0.774767 1.692907 -1.953531 C 2.470187 0.868125 -2.314953 H 3.432493 0.624619 -1.841226 H 1.973383 -0.033334 -2.615228 H 2.647751 1.606945 -3.084461 Methanol-30water-NPT-pos-1_03620 FINAL SINGLE POINT ENERGY -115.604484136304 Magnitude (Debye) : 1.85183 O 1.526103 1.415141 -1.372898 H 0.771047 1.692769 -1.954863 C 2.470990 0.861991 -2.316375 H 3.420100 0.588855 -1.833856 H 1.970501 -0.038505 -2.633020 H 2.681038 1.611973 -3.067989 Methanol-30water-NPT-pos-1_03621 FINAL SINGLE POINT ENERGY -115.605984990918 Magnitude (Debye) : 1.81371 O 1.529175 1.418207 -1.383150 H 0.773288 1.689760 -1.948916 C 2.471595 0.855991 -2.316867 H 3.402374 0.555077 -1.824119 H 1.970610 -0.047680 -2.661276 H 2.714527 1.616133 -3.056356 Methanol-30water-NPT-pos-1_03622 FINAL SINGLE POINT ENERGY -115.607534882326 Magnitude (Debye) : 1.76918 O 1.532244 1.421642 -1.393536 H 0.778857 1.684786 -1.938432 C 2.471892 0.850000 -2.316673 H 3.380625 0.523348 -1.811421 H 1.974338 -0.057213 -2.698444 H 2.747777 1.618074 -3.048770 Methanol-30water-NPT-pos-1_03623 FINAL SINGLE POINT ENERGY -115.608499622525 Magnitude (Debye) : 1.72540 O 1.535571 1.425264 -1.403784 H 0.782899 1.679509 -1.927612 C 2.471750 0.843923 -2.316129 H 3.356606 0.493451 -1.795147 H 1.982246 -0.063195 -2.742140 H 2.780185 1.616128 -3.043689 Methanol-30water-NPT-pos-1_03624 FINAL SINGLE POINT ENERGY -115.609189080798 Magnitude (Debye) : 1.68993 O 1.539412 1.428890 -1.413636 H 0.780318 1.675590 -1.920558 C 2.471102 0.837712 -2.315577 H 3.331993 0.465045 -1.774945 H 1.994399 -0.062492 -2.789601 H 2.811194 1.608933 -3.039391 Methanol-30water-NPT-pos-1_03625 FINAL SINGLE POINT ENERGY -115.610004028749 Magnitude (Debye) : 1.66833 O 1.543826 1.432418 -1.422980 H 0.768877 1.673634 -1.919177 C 2.469993 0.831351 -2.315292 H 3.307869 0.437873 -1.751029 H 2.010196 -0.053347 -2.838105 H 2.840520 1.595920 -3.034416 Methanol-30water-NPT-pos-1_03626 FINAL SINGLE POINT ENERGY -115.610503582598 Magnitude (Debye) : 1.66209 O 1.548570 1.435868 -1.431900 H 0.751013 1.672711 -1.922239 C 2.468599 0.824836 -2.315437 H 3.284463 0.411913 -1.724372 H 2.028369 -0.035611 -2.885312 H 2.868313 1.577563 -3.027818 Methanol-30water-NPT-pos-1_03627 FINAL SINGLE POINT ENERGY -115.610060437367 Magnitude (Debye) : 1.66776 O 1.553200 1.439343 -1.440605 H 0.732319 1.671013 -1.926628 C 2.467199 0.818165 -2.316038 H 3.261284 0.387369 -1.696671 H 2.047101 -0.010689 -2.929534 H 2.895238 1.555389 -3.019238 Methanol-30water-NPT-pos-1_03628 FINAL SINGLE POINT ENERGY -115.608875109306 Magnitude (Debye) : 1.67839 O 1.557277 1.442966 -1.449303 H 0.718388 1.666906 -1.929355 C 2.466109 0.811351 -2.316998 H 3.237553 0.364486 -1.670055 H 2.064203 0.018751 -2.969880 H 2.922424 1.531761 -3.008817 Methanol-30water-NPT-pos-1_03629 FINAL SINGLE POINT ENERGY -115.607647112639 Magnitude (Debye) : 1.68659 O 1.560514 1.446831 -1.458118 H 0.712586 1.659543 -1.928777 C 2.465622 0.804430 -2.318144 H 3.212665 0.343303 -1.646659 H 2.077391 0.049345 -3.006225 H 2.951250 1.509411 -2.996921 Methanol-30water-NPT-pos-1_03630 FINAL SINGLE POINT ENERGY -115.606895386104 Magnitude (Debye) : 1.68746 O 1.562833 1.450979 -1.467072 H 0.715159 1.649013 -1.924956 C 2.465947 0.797467 -2.319297 H 3.186511 0.323451 -1.628208 H 2.084663 0.077855 -3.038890 H 2.982939 1.490758 -2.983753 Methanol-30water-NPT-pos-1_03631 FINAL SINGLE POINT ENERGY -115.606596319492 Magnitude (Debye) : 1.68032 O 1.564372 1.455395 -1.476080 H 0.723149 1.636211 -1.919598 C 2.467180 0.790553 -2.320356 H 3.159596 0.304063 -1.615702 H 2.084720 0.102038 -3.068099 H 3.018068 1.477232 -2.968994 Methanol-30water-NPT-pos-1_03632 FINAL SINGLE POINT ENERGY -115.606435023458 Magnitude (Debye) : 1.66882 O 1.565447 1.460014 -1.484977 H 0.731052 1.622512 -1.915605 C 2.469301 0.783804 -2.321362 H 3.132977 0.283809 -1.609265 H 2.077285 0.121164 -3.093488 H 3.056203 1.468888 -2.951729 Methanol-30water-NPT-pos-1_03633 FINAL SINGLE POINT ENERGY -115.606450412639 Magnitude (Debye) : 1.65899 O 1.566435 1.464763 -1.493586 H 0.732858 1.609192 -1.915994 C 2.472200 0.777355 -2.322488 H 3.108026 0.261077 -1.608221 H 2.063160 0.135938 -3.114033 H 3.095898 1.464532 -2.930749 Methanol-30water-NPT-pos-1_03634 FINAL SINGLE POINT ENERGY -115.606847902432 Magnitude (Debye) : 1.65602 O 1.567563 1.469604 -1.501820 H 0.725385 1.596762 -1.922239 C 2.475709 0.771346 -2.323965 H 3.086039 0.234291 -1.611400 H 2.044007 0.147929 -3.128447 H 3.135069 1.462233 -2.905050 Methanol-30water-NPT-pos-1_03635 FINAL SINGLE POINT ENERGY -115.607338615940 Magnitude (Debye) : 1.66201 O 1.568775 1.474545 -1.509747 H 0.710547 1.584781 -1.933258 C 2.479652 0.765901 -2.325968 H 3.067766 0.202366 -1.617668 H 2.021949 0.158886 -3.135780 H 3.171540 1.459950 -2.874252 Methanol-30water-NPT-pos-1_03636 FINAL SINGLE POINT ENERGY -115.607544389458 Magnitude (Debye) : 1.67575 O 1.569806 1.479625 -1.517545 H 0.694047 1.572355 -1.946128 C 2.483884 0.761090 -2.328533 H 3.053058 0.165139 -1.626438 H 1.999161 0.170218 -3.135923 H 3.203564 1.456050 -2.838809 Methanol-30water-NPT-pos-1_03637 FINAL SINGLE POINT ENERGY -115.607563194843 Magnitude (Debye) : 1.69411 O 1.570390 1.484868 -1.525399 H 0.681979 1.558765 -1.957755 C 2.488301 0.756898 -2.331516 H 3.040836 0.123583 -1.637868 H 1.977522 0.182725 -3.129863 H 3.230193 1.449630 -2.799991 Methanol-30water-NPT-pos-1_03638 FINAL SINGLE POINT ENERGY -115.607630711246 Magnitude (Debye) : 1.71367 O 1.570407 1.490271 -1.533421 H 0.678251 1.543723 -1.966077 C 2.492822 0.753229 -2.334617 H 3.029427 0.079650 -1.652611 H 1.958373 0.196540 -3.119682 H 3.251468 1.440649 -2.759715 Methanol-30water-NPT-pos-1_03639 FINAL SINGLE POINT ENERGY -115.607647849856 Magnitude (Debye) : 1.73186 O 1.569938 1.495800 -1.541617 H 0.683531 1.527318 -1.970535 C 2.497344 0.749921 -2.337443 H 3.017073 0.035797 -1.671288 H 1.942416 0.211248 -3.108328 H 3.268410 1.429890 -2.720271 Methanol-30water-NPT-pos-1_03640 FINAL SINGLE POINT ENERGY -115.607251668980 Magnitude (Debye) : 1.74756 O 1.569253 1.501393 -1.549883 H 0.695141 1.509827 -1.972111 C 2.501712 0.746791 -2.339596 H 3.002388 -0.005586 -1.694003 H 1.929789 0.226153 -3.099162 H 3.282768 1.418702 -2.683965 Methanol-30water-NPT-pos-1_03641 FINAL SINGLE POINT ENERGY -115.606309926053 Magnitude (Debye) : 1.76102 O 1.568765 1.506979 -1.558024 H 0.707707 1.491479 -1.973004 C 2.505718 0.743675 -2.340765 H 2.984630 -0.042668 -1.720072 H 1.920352 0.240659 -3.095342 H 3.296495 1.408539 -2.652733 Methanol-30water-NPT-pos-1_03642 FINAL SINGLE POINT ENERGY -115.605325869455 Magnitude (Debye) : 1.77319 O 1.568911 1.512495 -1.565822 H 0.715087 1.472272 -1.975729 C 2.509126 0.740481 -2.340813 H 2.963781 -0.074504 -1.748017 H 1.914102 0.254644 -3.099166 H 3.311032 1.400366 -2.627803 Methanol-30water-NPT-pos-1_03643 FINAL SINGLE POINT ENERGY -115.604846182675 Magnitude (Debye) : 1.78482 O 1.569948 1.517889 -1.573145 H 0.713576 1.452031 -1.981581 C 2.511720 0.737215 -2.339814 H 2.940476 -0.101140 -1.775749 H 1.911511 0.268658 -3.111608 H 3.326721 1.394212 -2.609545 Methanol-30water-NPT-pos-1_03644 FINAL SINGLE POINT ENERGY -115.604629387388 Magnitude (Debye) : 1.79597 O 1.571816 1.523105 -1.580019 H 0.704305 1.430773 -1.989524 C 2.513334 0.733993 -2.338044 H 2.915787 -0.123501 -1.800909 H 1.913565 0.283803 -3.132226 H 3.342698 1.389133 -2.597532 Methanol-30water-NPT-pos-1_03645 FINAL SINGLE POINT ENERGY -115.604262711113 Magnitude (Debye) : 1.80584 O 1.574200 1.528073 -1.586610 H 0.692319 1.409022 -1.996702 C 2.513876 0.731001 -2.335910 H 2.890909 -0.142995 -1.821322 H 1.921475 0.301379 -3.159423 H 3.357343 1.383617 -2.590757 Methanol-30water-NPT-pos-1_03646 FINAL SINGLE POINT ENERGY -115.604062519668 Magnitude (Debye) : 1.81290 O 1.576735 1.532716 -1.593123 H 0.683386 1.387719 -2.000018 C 2.513340 0.728432 -2.333857 H 2.866798 -0.160896 -1.835468 H 1.936250 0.322466 -3.190922 H 3.368995 1.376157 -2.587882 Methanol-30water-NPT-pos-1_03647 FINAL SINGLE POINT ENERGY -115.604654786112 Magnitude (Debye) : 1.81549 O 1.579170 1.536969 -1.599722 H 0.681370 1.367840 -1.997398 C 2.511799 0.726410 -2.332281 H 2.843903 -0.177711 -1.842829 H 1.958315 0.347608 -3.224229 H 3.376581 1.365740 -2.587432 Methanol-30water-NPT-pos-1_03648 FINAL SINGLE POINT ENERGY -115.606113388383 Magnitude (Debye) : 1.81249 O 1.581433 1.540804 -1.606480 H 0.687126 1.350034 -1.988274 C 2.509373 0.724952 -2.331467 H 2.822109 -0.192903 -1.843946 H 1.987283 0.376661 -3.257041 H 3.380000 1.352127 -2.587929 Methanol-30water-NPT-pos-1_03649 FINAL SINGLE POINT ENERGY -115.607754930999 Magnitude (Debye) : 1.80381 O 1.583625 1.544234 -1.613373 H 0.698387 1.334353 -1.973550 C 2.506202 0.723969 -2.331565 H 2.800907 -0.205137 -1.840194 H 2.021900 0.408794 -3.287545 H 3.380252 1.335925 -2.587965 Methanol-30water-NPT-pos-1_03650 FINAL SINGLE POINT ENERGY -115.608728817922 Magnitude (Debye) : 1.79052 O 1.585979 1.547321 -1.620293 H 0.710373 1.320156 -1.955212 C 2.502418 0.723318 -2.332606 H 2.779670 -0.212920 -1.833371 H 2.060138 0.442603 -3.314636 H 3.379306 1.318472 -2.586233 Methanol-30water-NPT-pos-1_03651 FINAL SINGLE POINT ENERGY -115.608843364312 Magnitude (Debye) : 1.77441 O 1.588762 1.550172 -1.627106 H 0.717392 1.306308 -1.935531 C 2.498138 0.722860 -2.334534 H 2.757908 -0.215273 -1.825287 H 2.099441 0.476331 -3.337991 H 3.379692 1.301513 -2.581514 Methanol-30water-NPT-pos-1_03652 FINAL SINGLE POINT ENERGY -115.608509300708 Magnitude (Debye) : 1.75728 O 1.592104 1.552895 -1.633714 H 0.715578 1.291835 -1.915979 C 2.493489 0.722520 -2.337254 H 2.735411 -0.212209 -1.817444 H 2.137100 0.508143 -3.357962 H 3.383782 1.286704 -2.572628 Methanol-30water-NPT-pos-1_03653 FINAL SINGLE POINT ENERGY -115.607943567726 Magnitude (Debye) : 1.74020 O 1.595868 1.555556 -1.640112 H 0.705288 1.276723 -1.896568 C 2.488642 0.722329 -2.340688 H 2.712292 -0.204904 -1.810846 H 2.170668 0.536421 -3.375272 H 3.392943 1.275077 -2.558416 Methanol-30water-NPT-pos-1_03654 FINAL SINGLE POINT ENERGY -115.607063388588 Magnitude (Debye) : 1.72333 O 1.599666 1.558169 -1.646361 H 0.690904 1.262106 -1.876300 C 2.483839 0.722430 -2.344811 H 2.688937 -0.195566 -1.805963 H 2.198326 0.559991 -3.390620 H 3.406939 1.266709 -2.537858 Methanol-30water-NPT-pos-1_03655 FINAL SINGLE POINT ENERGY -115.606116909584 Magnitude (Debye) : 1.70617 O 1.603040 1.560734 -1.652532 H 0.678246 1.249642 -1.854207 C 2.479390 0.723039 -2.349648 H 2.665867 -0.186974 -1.802866 H 2.219086 0.578239 -3.404368 H 3.423942 1.260769 -2.510337 Methanol-30water-NPT-pos-1_03656 FINAL SINGLE POINT ENERGY -115.605700229462 Magnitude (Debye) : 1.68799 O 1.605628 1.563279 -1.658662 H 0.671964 1.240713 -1.830033 C 2.475633 0.724364 -2.355230 H 2.643542 -0.181746 -1.801544 H 2.232786 0.591099 -3.416450 H 3.441124 1.255890 -2.475930 Methanol-30water-NPT-pos-1_03657 FINAL SINGLE POINT ENERGY -115.606259410756 Magnitude (Debye) : 1.66837 O 1.607243 1.565871 -1.664740 H 0.674171 1.235905 -1.804324 C 2.472866 0.726518 -2.361520 H 2.622194 -0.181552 -1.802274 H 2.239931 0.598962 -3.426507 H 3.455510 1.250620 -2.435560 Methanol-30water-NPT-pos-1_03658 FINAL SINGLE POINT ENERGY -115.607530853818 Magnitude (Debye) : 1.64790 O 1.607897 1.568620 -1.670718 H 0.684044 1.234792 -1.778170 C 2.471302 0.729467 -2.368365 H 2.601758 -0.186637 -1.805847 H 2.241477 0.602552 -3.434153 H 3.464749 1.243792 -2.390932 Methanol-30water-NPT-pos-1_03659 FINAL SINGLE POINT ENERGY -115.608769386133 Magnitude (Debye) : 1.62888 O 1.607783 1.571667 -1.676523 H 0.698011 1.235935 -1.752854 C 2.471019 0.733023 -2.375494 H 2.581937 -0.195901 -1.813452 H 2.238633 0.602816 -3.439225 H 3.467649 1.234739 -2.344306 Methanol-30water-NPT-pos-1_03660 FINAL SINGLE POINT ENERGY -115.609357621199 Magnitude (Debye) : 1.61525 O 1.607214 1.575170 -1.682088 H 0.710650 1.237164 -1.729507 C 2.471945 0.736902 -2.382562 H 2.562353 -0.207456 -1.826279 H 2.232706 0.600841 -3.441940 H 3.464468 1.223394 -2.298177 Methanol-30water-NPT-pos-1_03661 FINAL SINGLE POINT ENERGY -115.609310121246 Magnitude (Debye) : 1.61121 O 1.606492 1.579257 -1.687368 H 0.716784 1.236301 -1.708857 C 2.473858 0.740779 -2.389223 H 2.542683 -0.219333 -1.845071 H 2.225014 0.597798 -3.442902 H 3.456928 1.210274 -2.254939 Methanol-30water-NPT-pos-1_03662 FINAL SINGLE POINT ENERGY -115.608783928108 Magnitude (Debye) : 1.61908 O 1.605738 1.583972 -1.692345 H 0.714291 1.232235 -1.691237 C 2.476412 0.744352 -2.395190 H 2.522731 -0.230039 -1.869817 H 2.216826 0.594898 -3.443003 H 3.447906 1.196349 -2.216572 Methanol-30water-NPT-pos-1_03663 FINAL SINGLE POINT ENERGY -115.607761632042 Magnitude (Debye) : 1.63800 O 1.604815 1.589240 -1.697021 H 0.705479 1.225557 -1.676855 C 2.479202 0.747391 -2.400289 H 2.502449 -0.238866 -1.899669 H 2.209342 0.593379 -3.443254 H 3.440739 1.182762 -2.184479 Methanol-30water-NPT-pos-1_03664 FINAL SINGLE POINT ENERGY -115.606443578957 Magnitude (Debye) : 1.66431 O 1.603435 1.594908 -1.701402 H 0.695527 1.218091 -1.666050 C 2.481855 0.749776 -2.404470 H 2.481916 -0.245943 -1.933043 H 2.203673 0.594479 -3.444594 H 3.438246 1.170437 -2.159528 Methanol-30water-NPT-pos-1_03665 FINAL SINGLE POINT ENERGY -115.605417854780 Magnitude (Debye) : 1.69297 O 1.601344 1.600812 -1.705505 H 0.689600 1.211832 -1.659274 C 2.484110 0.751520 -2.407779 H 2.461297 -0.252049 -1.967883 H 2.200823 0.599393 -3.447726 H 3.441777 1.159722 -2.142259 Methanol-30water-NPT-pos-1_03666 FINAL SINGLE POINT ENERGY -115.605261554094 Magnitude (Debye) : 1.71930 O 1.598443 1.606828 -1.709356 H 0.690794 1.208089 -1.656896 C 2.485849 0.752743 -2.410320 H 2.440799 -0.258218 -2.002018 H 2.201642 0.609190 -3.452997 H 3.450805 1.150271 -2.133061 Methanol-30water-NPT-pos-1_03667 FINAL SINGLE POINT ENERGY -115.605976335479 Magnitude (Debye) : 1.74046 O 1.594830 1.612889 -1.712997 H 0.699298 1.207066 -1.659029 C 2.487068 0.753618 -2.412210 H 2.420635 -0.265222 -2.033556 H 2.206771 0.624696 -3.460334 H 3.463260 1.141247 -2.132157 Methanol-30water-NPT-pos-1_03668 FINAL SINGLE POINT ENERGY -115.607136118978 Magnitude (Debye) : 1.75614 O 1.590789 1.618991 -1.716478 H 0.712381 1.207754 -1.665447 C 2.487816 0.754305 -2.413573 H 2.401018 -0.273125 -2.061175 H 2.216572 0.646363 -3.469248 H 3.476388 1.131692 -2.139404 Methanol-30water-NPT-pos-1_03669 FINAL SINGLE POINT ENERGY -115.608227252129 Magnitude (Debye) : 1.76846 O 1.586729 1.625184 -1.719855 H 0.725117 1.208153 -1.675642 C 2.488128 0.754910 -2.414533 H 2.382171 -0.281136 -2.084242 H 2.231075 0.674165 -3.478919 H 3.487669 1.120880 -2.154068 Methanol-30water-NPT-pos-1_03670 FINAL SINGLE POINT ENERGY -115.609159688592 Magnitude (Debye) : 1.78046 O 1.583065 1.631522 -1.723178 H 0.732259 1.206053 -1.689020 C 2.487989 0.755486 -2.415224 H 2.364324 -0.287848 -2.102737 H 2.249928 0.707549 -3.488350 H 3.495503 1.108536 -2.174720 Methanol-30water-NPT-pos-1_03671 FINAL SINGLE POINT ENERGY -115.609891189189 Magnitude (Debye) : 1.79438 O 1.580039 1.637997 -1.726477 H 0.730999 1.200350 -1.705135 C 2.487328 0.756065 -2.415802 H 2.347686 -0.291750 -2.117080 H 2.272381 0.745461 -3.496573 H 3.499554 1.094894 -2.199270 Methanol-30water-NPT-pos-1_03672 FINAL SINGLE POINT ENERGY -115.609980876124 Magnitude (Debye) : 1.81058 O 1.577618 1.644484 -1.729771 H 0.722730 1.192033 -1.723735 C 2.486040 0.756698 -2.416442 H 2.332392 -0.291765 -2.127925 H 2.297314 0.786433 -3.502846 H 3.500745 1.080628 -2.225145 Methanol-30water-NPT-pos-1_03673 FINAL SINGLE POINT ENERGY -115.609072618505 Magnitude (Debye) : 1.82768 O 1.575555 1.650768 -1.733078 H 0.712021 1.183818 -1.744563 C 2.484022 0.757493 -2.417331 H 2.318446 -0.287643 -2.136011 H 2.323311 0.828728 -3.506793 H 3.500861 1.066653 -2.249562 Methanol-30water-NPT-pos-1_03674 FINAL SINGLE POINT ENERGY -115.607478894316 Magnitude (Debye) : 1.84338 O 1.573568 1.656639 -1.736424 H 0.703914 1.178812 -1.767194 C 2.481235 0.758635 -2.418649 H 2.305682 -0.280100 -2.142043 H 2.348789 0.870510 -3.508454 H 3.501808 1.053851 -2.269841 Methanol-30water-NPT-pos-1_03675 FINAL SINGLE POINT ENERGY -115.605963789130 Magnitude (Debye) : 1.85540 O 1.571466 1.661953 -1.739842 H 0.701739 1.179296 -1.791028 C 2.477746 0.760377 -2.420542 H 2.293770 -0.270682 -2.146646 H 2.372174 0.910015 -3.508229 H 3.504746 1.042803 -2.283683 Methanol-30water-NPT-pos-1_03676 FINAL SINGLE POINT ENERGY -115.605024537110 Magnitude (Debye) : 1.86218 O 1.569212 1.666675 -1.743351 H 0.706160 1.186130 -1.815420 C 2.473747 0.763006 -2.423105 H 2.282277 -0.261339 -2.150375 H 2.392079 0.945691 -3.506764 H 3.509515 1.033653 -2.289371 Methanol-30water-NPT-pos-1_03677 FINAL SINGLE POINT ENERGY -115.604684750008 Magnitude (Debye) : 1.86323 O 1.566921 1.670873 -1.746949 H 0.715054 1.198624 -1.839859 C 2.469518 0.766771 -2.426360 H 2.270793 -0.253782 -2.153794 H 2.407472 0.976311 -3.504816 H 3.514672 1.026164 -2.285878 Methanol-30water-NPT-pos-1_03678 FINAL SINGLE POINT ENERGY -115.604742154986 Magnitude (Debye) : 1.85916 O 1.564830 1.674701 -1.750602 H 0.724053 1.214820 -1.864128 C 2.465354 0.771812 -2.430243 H 2.259056 -0.248859 -2.157576 H 2.417794 1.001035 -3.503151 H 3.518066 1.019900 -2.272917 Methanol-30water-NPT-pos-1_03679 FINAL SINGLE POINT ENERGY -115.605186193314 Magnitude (Debye) : 1.85136 O 1.563205 1.678341 -1.754254 H 0.727971 1.232294 -1.888345 C 2.461495 0.778120 -2.434607 H 2.247043 -0.246249 -2.162536 H 2.423001 1.019440 -3.502479 H 3.517594 1.014433 -2.250929 Methanol-30water-NPT-pos-1_03680 FINAL SINGLE POINT ENERGY -115.606159148961 Magnitude (Debye) : 1.84143 O 1.562205 1.681927 -1.757844 H 0.723184 1.249445 -1.912709 C 2.458078 0.785543 -2.439243 H 2.234942 -0.244661 -2.169559 H 2.423549 1.031513 -3.503388 H 3.511820 1.009491 -2.220998 Methanol-30water-NPT-pos-1_03681 FINAL SINGLE POINT ENERGY -115.607399790350 Magnitude (Debye) : 1.83054 O 1.561750 1.685485 -1.761349 H 0.709749 1.266505 -1.937046 C 2.455125 0.793841 -2.443917 H 2.223050 -0.242414 -2.179430 H 2.420325 1.037625 -3.506274 H 3.500329 1.005012 -2.184705 Methanol-30water-NPT-pos-1_03682 FINAL SINGLE POINT ENERGY -115.608326029486 Magnitude (Debye) : 1.81913 O 1.561538 1.688949 -1.764801 H 0.691359 1.285294 -1.960580 C 2.452565 0.802750 -2.448427 H 2.211632 -0.238086 -2.192658 H 2.414552 1.038475 -3.511239 H 3.483781 1.001138 -2.143940 Methanol-30water-NPT-pos-1_03683 FINAL SINGLE POINT ENERGY -115.608725202751 Magnitude (Debye) : 1.80692 O 1.561174 1.692241 -1.768268 H 0.673179 1.307976 -1.982183 C 2.450268 0.812029 -2.452625 H 2.200802 -0.230980 -2.209354 H 2.407663 1.035047 -3.518011 H 3.463712 0.998133 -2.100719 Methanol-30water-NPT-pos-1_03684 FINAL SINGLE POINT ENERGY -115.608796148041 Magnitude (Debye) : 1.79317 O 1.560324 1.695349 -1.771819 H 0.659482 1.335922 -2.000873 C 2.448086 0.821486 -2.456438 H 2.190469 -0.221304 -2.229199 H 2.401177 1.028562 -3.525934 H 3.442094 0.996263 -2.057053 Methanol-30water-NPT-pos-1_03685 FINAL SINGLE POINT ENERGY -115.608762034441 Magnitude (Debye) : 1.77701 O 1.558791 1.698341 -1.775494 H 0.652299 1.369258 -2.016202 C 2.445898 0.830981 -2.459846 H 2.180356 -0.210080 -2.251492 H 2.396573 1.020442 -3.534089 H 3.420809 0.995676 -2.014907 Methanol-30water-NPT-pos-1_03686 FINAL SINGLE POINT ENERGY -115.608574296111 Magnitude (Debye) : 1.75767 O 1.556544 1.701367 -1.779283 H 0.651004 1.406933 -2.028447 C 2.443637 0.840409 -2.462853 H 2.170078 -0.198825 -2.275271 H 2.395170 1.012269 -3.541495 H 3.401217 0.996314 -1.976213 Methanol-30water-NPT-pos-1_03687 FINAL SINGLE POINT ENERGY -115.608041828514 Magnitude (Debye) : 1.73507 O 1.553710 1.704621 -1.783126 H 0.652559 1.447076 -2.038617 C 2.441291 0.849667 -2.465453 H 2.159277 -0.189052 -2.299473 H 2.398029 1.005700 -3.547339 H 3.384022 0.997899 -1.942838 Methanol-30water-NPT-pos-1_03688 FINAL SINGLE POINT ENERGY -115.607243231810 Magnitude (Debye) : 1.71008 O 1.550509 1.708300 -1.786924 H 0.652515 1.487586 -2.048234 C 2.438871 0.858632 -2.467617 H 2.147770 -0.181750 -2.323088 H 2.405879 1.002352 -3.551138 H 3.369419 0.999993 -1.916427 Methanol-30water-NPT-pos-1_03689 FINAL SINGLE POINT ENERGY -115.606579683441 Magnitude (Debye) : 1.68443 O 1.547148 1.712556 -1.790578 H 0.646978 1.526808 -2.058776 C 2.436376 0.867137 -2.469296 H 2.135642 -0.177034 -2.345284 H 2.419084 1.003661 -3.552807 H 3.357391 1.002089 -1.898167 Methanol-30water-NPT-pos-1_03690 FINAL SINGLE POINT ENERGY -115.606331849114 Magnitude (Debye) : 1.65985 O 1.543682 1.717467 -1.794040 H 0.634859 1.563973 -2.070976 C 2.433768 0.874994 -2.470454 H 2.123259 -0.174122 -2.365474 H 2.437637 1.010760 -3.552591 H 3.347983 1.003724 -1.888554 Methanol-30water-NPT-pos-1_03691 FINAL SINGLE POINT ENERGY -115.606387955488 Magnitude (Debye) : 1.63739 O 1.539976 1.723053 -1.797335 H 0.618677 1.599023 -2.084488 C 2.430976 0.882023 -2.471102 H 2.111169 -0.171655 -2.383330 H 2.461186 1.024379 -3.550907 H 3.341449 1.004553 -1.887267 Methanol-30water-NPT-pos-1_03692 FINAL SINGLE POINT ENERGY -115.606674947209 Magnitude (Debye) : 1.61743 O 1.535793 1.729306 -1.800544 H 0.603106 1.632035 -2.098198 C 2.427906 0.888101 -2.471313 H 2.099942 -0.168163 -2.398791 H 2.489037 1.044776 -3.548109 H 3.338224 1.004385 -1.893179 Methanol-30water-NPT-pos-1_03693 FINAL SINGLE POINT ENERGY -115.607300035804 Magnitude (Debye) : 1.60009 O 1.530943 1.736217 -1.803754 H 0.592570 1.662828 -2.110915 C 2.424475 0.893193 -2.471226 H 2.090022 -0.162522 -2.412040 H 2.520168 1.071704 -3.544274 H 3.338728 1.003160 -1.904544 Methanol-30water-NPT-pos-1_03694 FINAL SINGLE POINT ENERGY -115.608296470057 Magnitude (Debye) : 1.58569 O 1.525384 1.743781 -1.807022 H 0.589513 1.690921 -2.121937 C 2.420651 0.897381 -2.471029 H 2.081610 -0.154269 -2.423483 H 2.553237 1.104417 -3.539107 H 3.343047 1.000893 -1.919300 Methanol-30water-NPT-pos-1_03695 FINAL SINGLE POINT ENERGY -115.609320360951 Magnitude (Debye) : 1.57498 O 1.519255 1.751982 -1.810353 H 0.593680 1.715688 -2.131345 C 2.416491 0.900871 -2.470920 H 2.074604 -0.143758 -2.433700 H 2.586618 1.141708 -3.532015 H 3.350604 0.997605 -1.935401 Methanol-30water-NPT-pos-1_03696 FINAL SINGLE POINT ENERGY -115.609781533304 Magnitude (Debye) : 1.56914 O 1.512862 1.760788 -1.813695 H 0.602165 1.736554 -2.140072 C 2.412149 0.903977 -2.471073 H 2.068592 -0.132122 -2.443389 H 2.618499 1.181999 -3.522334 H 3.360003 0.993270 -1.951038 Methanol-30water-NPT-pos-1_03697 FINAL SINGLE POINT ENERGY -115.609366257949 Magnitude (Debye) : 1.56940 O 1.506615 1.770137 -1.816949 H 0.610247 1.753145 -2.149705 C 2.407856 0.907084 -2.471605 H 2.062935 -0.120987 -2.453305 H 2.647037 1.223485 -3.509638 H 3.369200 0.987809 -1.964691 Methanol-30water-NPT-pos-1_03698 FINAL SINGLE POINT ENERGY -115.608447045751 Magnitude (Debye) : 1.57642 O 1.500899 1.779942 -1.820006 H 0.613277 1.765322 -2.161876 C 2.403852 0.910584 -2.472566 H 2.056938 -0.111939 -2.464212 H 2.670572 1.264330 -3.494008 H 3.375946 0.981115 -1.975058 Methanol-30water-NPT-pos-1_03699 FINAL SINGLE POINT ENERGY -115.607585978881 Magnitude (Debye) : 1.58977 O 1.495920 1.790098 -1.822809 H 0.609177 1.773145 -2.177327 C 2.400326 0.914799 -2.473943 H 2.050064 -0.105872 -2.476830 H 2.687854 1.302872 -3.476196 H 3.378322 0.973092 -1.980968 Methanol-30water-NPT-pos-1_03700 FINAL SINGLE POINT ENERGY -115.606935816554 Magnitude (Debye) : 1.60815 O 1.491620 1.800493 -1.825397 H 0.599739 1.776822 -2.195288 C 2.397360 0.919919 -2.475676 H 2.042111 -0.102509 -2.491777 H 2.698235 1.337802 -3.457617 H 3.375162 0.963696 -1.981374 Methanol-30water-NPT-pos-1_03701 FINAL SINGLE POINT ENERGY -115.606453884138 Magnitude (Debye) : 1.62989 O 1.487752 1.811019 -1.827884 H 0.589427 1.776713 -2.213777 C 2.394906 0.925994 -2.477670 H 2.033225 -0.100391 -2.509493 H 2.701769 1.368286 -3.440184 H 3.366224 0.952951 -1.975401 Methanol-30water-NPT-pos-1_03702 FINAL SINGLE POINT ENERGY -115.606332996806 Magnitude (Debye) : 1.65355 O 1.484041 1.821565 -1.830407 H 0.582865 1.773352 -2.230523 C 2.392811 0.932953 -2.479815 H 2.023765 -0.097361 -2.530171 H 2.699226 1.393984 -3.425987 H 3.352114 0.940953 -1.962483 Methanol-30water-NPT-pos-1_03703 FINAL SINGLE POINT ENERGY -115.606883491936 Magnitude (Debye) : 1.67824 O 1.480300 1.832030 -1.833074 H 0.582877 1.767398 -2.243819 C 2.390866 0.940677 -2.481999 H 2.014091 -0.091266 -2.553735 H 2.691970 1.414965 -3.416869 H 3.333977 0.927862 -1.942524 Methanol-30water-NPT-pos-1_03704 FINAL SINGLE POINT ENERGY -115.608018231922 Magnitude (Debye) : 1.70351 O 1.476488 1.842333 -1.835940 H 0.589650 1.759549 -2.253006 C 2.388877 0.949051 -2.484133 H 2.004383 -0.080578 -2.579862 H 2.681758 1.431522 -3.413958 H 3.313055 0.913906 -1.916092 Methanol-30water-NPT-pos-1_03705 FINAL SINGLE POINT ENERGY -115.609211371004 Magnitude (Debye) : 1.72909 O 1.472707 1.852415 -1.838998 H 0.600757 1.750418 -2.258591 C 2.386721 0.958008 -2.486146 H 1.994531 -0.064751 -2.608033 H 2.670477 1.443974 -3.417299 H 3.290253 0.899378 -1.884548 Methanol-30water-NPT-pos-1_03706 FINAL SINGLE POINT ENERGY -115.609836925857 Magnitude (Debye) : 1.75454 O 1.469156 1.862244 -1.842186 H 0.611884 1.740439 -2.262022 C 2.384365 0.967540 -2.487990 H 1.984121 -0.044296 -2.637607 H 2.659928 1.452552 -3.425750 H 3.265955 0.884643 -1.850038 Methanol-30water-NPT-pos-1_03707 FINAL SINGLE POINT ENERGY -115.609670586768 Magnitude (Debye) : 1.77908 O 1.466044 1.871812 -1.845428 H 0.618398 1.729902 -2.265008 C 2.381852 0.977681 -2.489624 H 1.972501 -0.020602 -2.667893 H 2.651706 1.457458 -3.437223 H 3.240155 0.870121 -1.815263 Methanol-30water-NPT-pos-1_03708 FINAL SINGLE POINT ENERGY -115.608902861960 Magnitude (Debye) : 1.80131 O 1.463457 1.881117 -1.848693 H 0.617489 1.719182 -2.268499 C 2.379250 0.988465 -2.491023 H 1.958946 0.004490 -2.698189 H 2.647160 1.459025 -3.449191 H 3.212823 0.856229 -1.783053 Methanol-30water-NPT-pos-1_03709 FINAL SINGLE POINT ENERGY -115.607758806265 Magnitude (Debye) : 1.81911 O 1.461284 1.890152 -1.852040 H 0.609590 1.709033 -2.271970 C 2.376603 0.999879 -2.492186 H 1.942886 0.029256 -2.727766 H 2.647413 1.457877 -3.459243 H 3.184256 0.843305 -1.755891 Methanol-30water-NPT-pos-1_03710 FINAL SINGLE POINT ENERGY -115.606450341268 Magnitude (Debye) : 1.82990 O 1.459251 1.898903 -1.855601 H 0.597857 1.700626 -2.273689 C 2.373888 1.011818 -2.493143 H 1.924143 0.052622 -2.755823 H 2.653352 1.454991 -3.465513 H 3.155275 0.831513 -1.735510 Methanol-30water-NPT-pos-1_03711 FINAL SINGLE POINT ENERGY -115.605338360846 Magnitude (Debye) : 1.83155 O 1.457046 1.907369 -1.859516 H 0.586224 1.695212 -2.271706 C 2.371003 1.024081 -2.493965 H 1.903070 0.074412 -2.781461 H 2.665626 1.451642 -3.466912 H 3.127230 0.820778 -1.722653 Methanol-30water-NPT-pos-1_03712 FINAL SINGLE POINT ENERGY -115.604843109514 Magnitude (Debye) : 1.82328 O 1.454444 1.915587 -1.863876 H 0.577601 1.693686 -2.264774 C 2.367784 1.036397 -2.494767 H 1.880523 0.095213 -2.803775 H 2.684601 1.449261 -3.463169 H 3.101839 0.810765 -1.717023 Methanol-30water-NPT-pos-1_03713 FINAL SINGLE POINT ENERGY -115.605130117007 Magnitude (Debye) : 1.80617 O 1.451362 1.923652 -1.868700 H 0.572922 1.696309 -2.252786 C 2.364046 1.048477 -2.495688 H 1.857680 0.115974 -2.822039 H 2.710307 1.449248 -3.454677 H 3.080886 0.800933 -1.717443 Methanol-30water-NPT-pos-1_03714 FINAL SINGLE POINT ENERGY -115.605999363522 Magnitude (Debye) : 1.78307 O 1.447876 1.931708 -1.873932 H 0.570970 1.702622 -2.236767 C 2.359642 1.060065 -2.496865 H 1.835787 0.137553 -2.835917 H 2.742356 1.452779 -3.442190 H 3.065811 0.790667 -1.722220 Methanol-30water-NPT-pos-1_03715 FINAL SINGLE POINT ENERGY -115.607059341457 Magnitude (Debye) : 1.75782 O 1.444188 1.939930 -1.879449 H 0.568831 1.711563 -2.218529 C 2.354507 1.070962 -2.498399 H 1.815928 0.160376 -2.845614 H 2.779831 1.460620 -3.426435 H 3.057252 0.779481 -1.729649 Methanol-30water-NPT-pos-1_03716 FINAL SINGLE POINT ENERGY -115.607934917953 Magnitude (Debye) : 1.73421 O 1.440550 1.948490 -1.885101 H 0.563067 1.721801 -2.200039 C 2.348707 1.081047 -2.500328 H 1.798843 0.184232 -2.851939 H 2.821181 1.473014 -3.407785 H 3.054724 0.767223 -1.738467 Methanol-30water-NPT-pos-1_03717 FINAL SINGLE POINT ENERGY -115.608330598643 Magnitude (Debye) : 1.71475 O 1.437145 1.957523 -1.890755 H 0.551520 1.732211 -2.182671 C 2.342455 1.090280 -2.502628 H 1.784831 0.208237 -2.856264 H 2.864220 1.489668 -3.386176 H 3.056591 0.754181 -1.748024 Methanol-30water-NPT-pos-1_03718 FINAL SINGLE POINT ENERGY -115.607978694841 Magnitude (Debye) : 1.69984 O 1.434001 1.967108 -1.896330 H 0.534777 1.742261 -2.166796 C 2.336090 1.098697 -2.505229 H 1.773749 0.230971 -2.860390 H 2.906272 1.509851 -3.361318 H 3.060405 0.741000 -1.758112 Methanol-30water-NPT-pos-1_03719 FINAL SINGLE POINT ENERGY -115.606861078379 Magnitude (Debye) : 1.68793 O 1.430984 1.977268 -1.901793 H 0.516068 1.752004 -2.151974 C 2.330011 1.106390 -2.508034 H 1.765141 0.250827 -2.866289 H 2.944497 1.532592 -3.333068 H 3.063447 0.728458 -1.768592 Methanol-30water-NPT-pos-1_03720 FINAL SINGLE POINT ENERGY -115.605461638359 Magnitude (Debye) : 1.67669 O 1.427898 1.987987 -1.907126 H 0.499646 1.761723 -2.137561 C 2.324586 1.113472 -2.510944 H 1.758524 0.266546 -2.875778 H 2.976321 1.556899 -3.301793 H 3.063284 0.717207 -1.779074 Methanol-30water-NPT-pos-1_03721 FINAL SINGLE POINT ENERGY -115.604502467197 Magnitude (Debye) : 1.66477 O 1.424594 1.999239 -1.912307 H 0.488918 1.771558 -2.123208 C 2.320068 1.120035 -2.513878 H 1.753717 0.277759 -2.890175 H 2.999865 1.581951 -3.268544 H 3.058161 0.707578 -1.788765 Methanol-30water-NPT-pos-1_03722 FINAL SINGLE POINT ENERGY -115.604369681494 Magnitude (Debye) : 1.65310 O 1.421045 2.011000 -1.917306 H 0.485265 1.781287 -2.109035 C 2.316546 1.126125 -2.516784 H 1.751032 0.285294 -2.910079 H 3.014262 1.607229 -3.235034 H 3.047208 0.699495 -1.796512 Methanol-30water-NPT-pos-1_03723 FINAL SINGLE POINT ENERGY -115.604906077987 Magnitude (Debye) : 1.64488 O 1.417361 2.023249 -1.922091 H 0.487661 1.790289 -2.095551 C 2.313936 1.131741 -2.519638 H 1.751194 0.291016 -2.935335 H 3.019819 1.632559 -3.203428 H 3.030453 0.692516 -1.800972 Methanol-30water-NPT-pos-1_03724 FINAL SINGLE POINT ENERGY -115.605713065922 Magnitude (Debye) : 1.64421 O 1.413766 2.035962 -1.926631 H 0.492997 1.797615 -2.083461 C 2.312015 1.136866 -2.522422 H 1.755010 0.297300 -2.965191 H 3.017953 1.658042 -3.175997 H 3.008664 0.685953 -1.800866 Methanol-30water-NPT-pos-1_03725 FINAL SINGLE POINT ENERGY -115.606590348182 Magnitude (Debye) : 1.65403 O 1.410517 2.049094 -1.930907 H 0.497201 1.802220 -2.073390 C 2.310490 1.141502 -2.525110 H 1.762997 0.306384 -2.998547 H 3.010882 1.683872 -3.154669 H 2.983039 0.679097 -1.795309 Methanol-30water-NPT-pos-1_03726 FINAL SINGLE POINT ENERGY -115.607537364034 Magnitude (Debye) : 1.67461 O 1.407795 2.062562 -1.934928 H 0.497111 1.803373 -2.065598 C 2.309089 1.145708 -2.527655 H 1.775118 0.319857 -3.034216 H 3.001099 1.710037 -3.140565 H 2.954829 0.671467 -1.784150 Methanol-30water-NPT-pos-1_03727 FINAL SINGLE POINT ENERGY -115.608373780429 Magnitude (Debye) : 1.70351 O 1.405600 2.076233 -1.938742 H 0.492202 1.801108 -2.059835 C 2.307648 1.149626 -2.529995 H 1.790682 0.338385 -3.071135 H 2.990797 1.736012 -3.133651 H 2.925033 0.663022 -1.768219 Methanol-30water-NPT-pos-1_03728 FINAL SINGLE POINT ENERGY -115.608645204366 Magnitude (Debye) : 1.73653 O 1.403744 2.089922 -1.942427 H 0.484817 1.796364 -2.055443 C 2.306145 1.153482 -2.532065 H 1.808408 0.361675 -3.108484 H 2.981503 1.760629 -3.132680 H 2.894270 0.654206 -1.749324 Methanol-30water-NPT-pos-1_03729 FINAL SINGLE POINT ENERGY -115.608157954600 Magnitude (Debye) : 1.76893 O 1.401951 2.103426 -1.946075 H 0.478689 1.790634 -2.051650 C 2.304668 1.157570 -2.533794 H 1.826613 0.388663 -3.145705 H 2.974093 1.782259 -3.135486 H 2.862899 0.645789 -1.729943 Methanol-30water-NPT-pos-1_03730 FINAL SINGLE POINT ENERGY -115.607206344095 Magnitude (Debye) : 1.79659 O 1.399984 2.116568 -1.949771 H 0.477010 1.785410 -2.047823 C 2.303351 1.162198 -2.535130 H 1.843504 0.417882 -3.182389 H 2.969085 1.799251 -3.139508 H 2.831248 0.638577 -1.712711 Methanol-30water-NPT-pos-1_03731 FINAL SINGLE POINT ENERGY -115.606310426175 Magnitude (Debye) : 1.81704 O 1.397732 2.129232 -1.953590 H 0.481169 1.781700 -2.043585 C 2.302299 1.167633 -2.536061 H 1.857495 0.447929 -3.218038 H 2.966972 1.810406 -3.142327 H 2.799816 0.633120 -1.699881 Methanol-30water-NPT-pos-1_03732 FINAL SINGLE POINT ENERGY -115.605775393138 Magnitude (Debye) : 1.82983 O 1.395236 2.141376 -1.957594 H 0.490326 1.779779 -2.038805 C 2.301541 1.174060 -2.536646 H 1.867448 0.477845 -3.251815 H 2.968435 1.815293 -3.142039 H 2.769358 0.629512 -1.692908 Methanol-30water-NPT-pos-1_03733 FINAL SINGLE POINT ENERGY -115.605586840599 Magnitude (Debye) : 1.83635 O 1.392670 2.153029 -1.961826 H 0.501693 1.779144 -2.033515 C 2.301004 1.181558 -2.537009 H 1.872755 0.507243 -3.282436 H 2.974378 1.814337 -3.137440 H 2.740851 0.627289 -1.692208 Methanol-30water-NPT-pos-1_03734 FINAL SINGLE POINT ENERGY -115.605674463952 Magnitude (Debye) : 1.83894 O 1.390277 2.164261 -1.966313 H 0.511496 1.778772 -2.027793 C 2.300523 1.190120 -2.537327 H 1.873285 0.536175 -3.308345 H 2.985839 1.808716 -3.128048 H 2.715361 0.625449 -1.697129 Methanol-30water-NPT-pos-1_03735 FINAL SINGLE POINT ENERGY -115.606107197855 Magnitude (Debye) : 1.83972 O 1.388274 2.175142 -1.971067 H 0.516542 1.777683 -2.021645 C 2.299883 1.199688 -2.537777 H 1.869241 0.564860 -3.328103 H 3.003770 1.800088 -3.113981 H 2.693857 0.622611 -1.706169 Methanol-30water-NPT-pos-1_03736 FINAL SINGLE POINT ENERGY -115.606940763628 Magnitude (Debye) : 1.83956 O 1.386757 2.185701 -1.976092 H 0.515800 1.775632 -2.014962 C 2.298879 1.210182 -2.538505 H 1.861045 0.593450 -3.340827 H 3.028700 1.790194 -3.095699 H 2.676962 0.617341 -1.717443 Methanol-30water-NPT-pos-1_03737 FINAL SINGLE POINT ENERGY -115.607985620379 Magnitude (Debye) : 1.83791 O 1.385676 2.195912 -1.981379 H 0.510886 1.773398 -2.007600 C 2.297392 1.221515 -2.539584 H 1.849257 0.621885 -3.346505 H 3.060314 1.780417 -3.073687 H 2.664713 0.608610 -1.729322 Methanol-30water-NPT-pos-1_03738 FINAL SINGLE POINT ENERGY -115.608878752915 Magnitude (Debye) : 1.83328 O 1.384886 2.205724 -1.986897 H 0.505052 1.772413 -1.999522 C 2.295444 1.233594 -2.540985 H 1.834528 0.649859 -3.346107 H 3.097095 1.771490 -3.048218 H 2.656410 0.596233 -1.740975 Methanol-30water-NPT-pos-1_03739 FINAL SINGLE POINT ENERGY -115.609311363115 Magnitude (Debye) : 1.82393 O 1.384250 2.215105 -1.992586 H 0.501541 1.774033 -1.990873 C 2.293212 1.246295 -2.542588 H 1.817583 0.676857 -3.341469 H 3.136305 1.763507 -3.019367 H 2.650671 0.581043 -1.752499 Methanol-30water-NPT-pos-1_03740 FINAL SINGLE POINT ENERGY -115.609171557616 Magnitude (Debye) : 1.80876 O 1.383701 2.224085 -1.998367 H 0.502320 1.778968 -1.981940 C 2.290984 1.259449 -2.544208 H 1.799243 0.702284 -3.334972 H 3.174403 1.756223 -2.987257 H 2.645693 0.564673 -1.764597 Methanol-30water-NPT-pos-1_03741 FINAL SINGLE POINT ENERGY -115.608544823585 Magnitude (Debye) : 1.78811 O 1.383277 2.232767 -2.004146 H 0.507521 1.787039 -1.973045 C 2.289077 1.272838 -2.545660 H 1.780510 0.725670 -3.329051 H 3.207786 1.749456 -2.952368 H 2.639607 0.549072 -1.778015 Methanol-30water-NPT-pos-1_03742 FINAL SINGLE POINT ENERGY -115.607617537880 Magnitude (Debye) : 1.76415 O 1.383105 2.241316 -2.009829 H 0.515535 1.797253 -1.964427 C 2.287732 1.286189 -2.546803 H 1.762681 0.746895 -3.325681 H 3.233563 1.743390 -2.915697 H 2.630794 0.535971 -1.793081 Methanol-30water-NPT-pos-1_03743 FINAL SINGLE POINT ENERGY -115.606594939200 Magnitude (Debye) : 1.74053 O 1.383356 2.249927 -2.015322 H 0.523625 1.808123 -1.956168 C 2.287041 1.299196 -2.547572 H 1.747391 0.766304 -3.326054 H 3.250159 1.738684 -2.878732 H 2.618093 0.526496 -1.809460 Methanol-30water-NPT-pos-1_03744 FINAL SINGLE POINT ENERGY -115.605674204586 Magnitude (Debye) : 1.72122 O 1.384179 2.258776 -2.020539 H 0.529055 1.818232 -1.948214 C 2.286917 1.311545 -2.547977 H 1.736488 0.784653 -3.330580 H 3.257655 1.736448 -2.843298 H 2.600892 0.520960 -1.826155 Methanol-30water-NPT-pos-1_03745 FINAL SINGLE POINT ENERGY -115.604992325980 Magnitude (Debye) : 1.70888 O 1.385617 2.267985 -2.025394 H 0.530367 1.826844 -1.940506 C 2.287112 1.322953 -2.548087 H 1.731748 0.802898 -3.339140 H 3.257818 1.738084 -2.811307 H 2.579148 0.518859 -1.841661 Methanol-30water-NPT-pos-1_03746 FINAL SINGLE POINT ENERGY -115.604657692031 Magnitude (Debye) : 1.70386 O 1.387571 2.277585 -2.029804 H 0.528102 1.834244 -1.933149 C 2.287278 1.333211 -2.548001 H 1.734533 0.821943 -3.351410 H 3.253713 1.745022 -2.784441 H 2.553323 0.519059 -1.854256 Methanol-30water-NPT-pos-1_03747 FINAL SINGLE POINT ENERGY -115.604838202892 Magnitude (Debye) : 1.70424 O 1.389827 2.287540 -2.033684 H 0.524436 1.841522 -1.926482 C 2.287075 1.342205 -2.547823 H 1.745525 0.842439 -3.367091 H 3.248791 1.758309 -2.763809 H 2.524257 0.520172 -1.862393 Methanol-30water-NPT-pos-1_03748 FINAL SINGLE POINT ENERGY -115.605721992356 Magnitude (Debye) : 1.70692 O 1.392138 2.297775 -2.036963 H 0.521995 1.849995 -1.920991 C 2.286291 1.349932 -2.547645 H 1.764623 0.864689 -3.386001 H 3.245634 1.778123 -2.749649 H 2.493006 0.521064 -1.865135 Methanol-30water-NPT-pos-1_03749 FINAL SINGLE POINT ENERGY -115.607181715463 Magnitude (Debye) : 1.70908 O 1.394305 2.308220 -2.039599 H 0.522673 1.860638 -1.917130 C 2.284932 1.356500 -2.547523 H 1.790987 0.888633 -3.408033 H 3.244973 1.803415 -2.741231 H 2.460696 0.521301 -1.862509 Methanol-30water-NPT-pos-1_03750 FINAL SINGLE POINT ENERGY -115.608702676381 Magnitude (Debye) : 1.70912 O 1.396229 2.318830 -2.041593 H 0.526927 1.873754 -1.915137 C 2.283212 1.362108 -2.547476 H 1.823221 0.913933 -3.433001 H 3.245655 1.831964 -2.737023 H 2.428437 0.521308 -1.855605 Methanol-30water-NPT-pos-1_03751 FINAL SINGLE POINT ENERGY -115.609710403125 Magnitude (Debye) : 1.70681 O 1.397921 2.329584 -2.042995 H 0.533655 1.888915 -1.914933 C 2.281447 1.367007 -2.547493 H 1.859628 0.940112 -3.460384 H 3.245574 1.860880 -2.735047 H 2.397285 0.522133 -1.846337 Methanol-30water-NPT-pos-1_03752 FINAL SINGLE POINT ENERGY -115.609940193877 Magnitude (Debye) : 1.70302 O 1.399472 2.340472 -2.043886 H 0.540552 1.905131 -1.916119 C 2.279929 1.371458 -2.547547 H 1.898441 0.966699 -3.489082 H 3.242839 1.887284 -2.733253 H 2.368237 0.524962 -1.836988 Methanol-30water-NPT-pos-1_03753 FINAL SINGLE POINT ENERGY -115.609555046890 Magnitude (Debye) : 1.69914 O 1.401005 2.351473 -2.044367 H 0.544952 1.921242 -1.918113 C 2.278844 1.375703 -2.547629 H 1.937951 0.993314 -3.517353 H 3.236607 1.908878 -2.729802 H 2.342207 0.530612 -1.829696 Methanol-30water-NPT-pos-1_03754 FINAL SINGLE POINT ENERGY -115.608821514833 Magnitude (Debye) : 1.69657 O 1.402596 2.362526 -2.044533 H 0.544965 1.936437 -1.920380 C 2.278245 1.379961 -2.547759 H 1.976517 1.019641 -3.543039 H 3.227418 1.924295 -2.723234 H 2.319985 0.539191 -1.826035 Methanol-30water-NPT-pos-1_03755 FINAL SINGLE POINT ENERGY -115.607981592524 Magnitude (Debye) : 1.69635 O 1.404227 2.373523 -2.044456 H 0.540392 1.950649 -1.922647 C 2.278070 1.384420 -2.547984 H 2.012539 1.045348 -3.564041 H 3.217172 1.933235 -2.712544 H 2.302170 0.549954 -1.826758 Methanol-30water-NPT-pos-1_03756 FINAL SINGLE POINT ENERGY -115.607147304021 Magnitude (Debye) : 1.69890 O 1.405774 2.384320 -2.044177 H 0.532819 1.964538 -1.924950 C 2.278177 1.389246 -2.548358 H 2.044476 1.070009 -3.578835 H 3.208793 1.936394 -2.697176 H 2.289091 0.561363 -1.831713 Methanol-30water-NPT-pos-1_03757 FINAL SINGLE POINT ENERGY -115.606551650881 Magnitude (Debye) : 1.70392 O 1.407064 2.394769 -2.043711 H 0.524811 1.979058 -1.927514 C 2.278399 1.394588 -2.548917 H 2.070933 1.093107 -3.586875 H 3.205592 1.935166 -2.676959 H 2.280752 0.571333 -1.839968 Methanol-30water-NPT-pos-1_03758 FINAL SINGLE POINT ENERGY -115.606552606122 Magnitude (Debye) : 1.71034 O 1.407957 2.404752 -2.043066 H 0.518766 1.994917 -1.930557 C 2.278614 1.400591 -2.549651 H 2.090795 1.114084 -3.588781 H 3.210272 1.931068 -2.651991 H 2.276801 0.577691 -1.850165 Methanol-30water-NPT-pos-1_03759 FINAL SINGLE POINT ENERGY -115.607324974516 Magnitude (Debye) : 1.71644 O 1.408406 2.414202 -2.042252 H 0.516039 2.012209 -1.934138 C 2.278814 1.407396 -2.550472 H 2.103363 1.132452 -3.586259 H 3.223821 1.925087 -2.622566 H 2.276563 0.578801 -1.861048 Methanol-30water-NPT-pos-1_03760 FINAL SINGLE POINT ENERGY -115.608572573363 Magnitude (Debye) : 1.72030 O 1.408478 2.423100 -2.041292 H 0.516556 2.030321 -1.938086 C 2.279145 1.415122 -2.551184 H 2.108455 1.147894 -3.581720 H 3.244858 1.917308 -2.589220 H 2.279100 0.574166 -1.871986 Methanol-30water-NPT-pos-1_03761 FINAL SINGLE POINT ENERGY -115.609692599968 Magnitude (Debye) : 1.72051 O 1.408343 2.431460 -2.040216 H 0.518924 2.048070 -1.942014 C 2.279863 1.423806 -2.551493 H 2.106452 1.160385 -3.577580 H 3.269924 1.907111 -2.552875 H 2.283288 0.564682 -1.883188 Methanol-30water-NPT-pos-1_03762 FINAL SINGLE POINT ENERGY -115.610269948638 Magnitude (Debye) : 1.71689 O 1.408222 2.439305 -2.039054 H 0.521021 2.064026 -1.945406 C 2.281241 1.433359 -2.551078 H 2.098297 1.170283 -3.575443 H 3.294590 1.893770 -2.514917 H 2.287887 0.552373 -1.895478 Methanol-30water-NPT-pos-1_03763 FINAL SINGLE POINT ENERGY -115.610275271715 Magnitude (Debye) : 1.71081 O 1.408317 2.446646 -2.037821 H 0.520970 2.076937 -1.947773 C 2.283474 1.443559 -2.549692 H 2.085433 1.178378 -3.575505 H 3.314761 1.877024 -2.477095 H 2.291624 0.539748 -1.909791 Methanol-30water-NPT-pos-1_03764 FINAL SINGLE POINT ENERGY -115.609883399818 Magnitude (Debye) : 1.70488 O 1.408739 2.453467 -2.036507 H 0.518136 2.086117 -1.948802 C 2.286616 1.454083 -2.547237 H 2.069705 1.185817 -3.576573 H 3.327660 1.857388 -2.441270 H 2.293280 0.529101 -1.926681 Methanol-30water-NPT-pos-1_03765 FINAL SINGLE POINT ENERGY -115.609178153989 Magnitude (Debye) : 1.70211 O 1.409472 2.459730 -2.035068 H 0.513545 2.091576 -1.948431 C 2.290562 1.464559 -2.543765 H 2.053183 1.193903 -3.576692 H 3.332388 1.836176 -2.409120 H 2.291763 0.522003 -1.946041 Methanol-30water-NPT-pos-1_03766 FINAL SINGLE POINT ENERGY -115.608231702040 Magnitude (Debye) : 1.70486 O 1.410405 2.465394 -2.033436 H 0.509420 2.093830 -1.946811 C 2.295047 1.474625 -2.539450 H 2.037939 1.203848 -3.574036 H 3.330118 1.815353 -2.381892 H 2.286184 0.519041 -1.967023 Methanol-30water-NPT-pos-1_03767 FINAL SINGLE POINT ENERGY -115.607129810397 Magnitude (Debye) : 1.71382 O 1.411393 2.470441 -2.031526 H 0.508165 2.093540 -1.944190 C 2.299690 1.483978 -2.534524 H 2.025824 1.216562 -3.567654 H 3.323940 1.797255 -2.360215 H 2.275913 0.519792 -1.988165 Methanol-30water-NPT-pos-1_03768 FINAL SINGLE POINT ENERGY -115.606141326167 Magnitude (Debye) : 1.72753 O 1.412328 2.474896 -2.029264 H 0.511396 2.091205 -1.940790 C 2.304050 1.492417 -2.529228 H 2.018268 1.232521 -3.557888 H 3.318184 1.784179 -2.344072 H 2.260648 0.523020 -2.007639 Methanol-30water-NPT-pos-1_03769 FINAL SINGLE POINT ENERGY -115.605660906223 Magnitude (Debye) : 1.74270 O 1.413178 2.478831 -2.026595 H 0.519381 2.087011 -1.936708 C 2.307740 1.499857 -2.523740 H 2.016160 1.251726 -3.546408 H 3.317049 1.777851 -2.332948 H 2.240476 0.527112 -2.023610 Methanol-30water-NPT-pos-1_03770 FINAL SINGLE POINT ENERGY -115.605883634453 Magnitude (Debye) : 1.75554 O 1.413996 2.482348 -2.023493 H 0.530963 2.080816 -1.931865 C 2.310549 1.506321 -2.518119 H 2.019817 1.273737 -3.535899 H 3.322825 1.778916 -2.326168 H 2.215945 0.530672 -2.034642 Methanol-30water-NPT-pos-1_03771 FINAL SINGLE POINT ENERGY -115.606548022086 Magnitude (Debye) : 1.76339 O 1.414892 2.485556 -2.019961 H 0.543975 2.072261 -1.926010 C 2.312516 1.511901 -2.512297 H 2.029109 1.297818 -3.529358 H 3.334767 1.786716 -2.323165 H 2.188098 0.533086 -2.040041 Methanol-30water-NPT-pos-1_03772 FINAL SINGLE POINT ENERGY -115.607245272611 Magnitude (Debye) : 1.76561 O 1.415979 2.488551 -2.016016 H 0.556066 2.061050 -1.918821 C 2.313873 1.516701 -2.506146 H 2.043691 1.323139 -3.529053 H 3.349498 1.799520 -2.323478 H 2.158443 0.534762 -2.040005 Methanol-30water-NPT-pos-1_03773 FINAL SINGLE POINT ENERGY -115.607666246319 Magnitude (Debye) : 1.76343 O 1.417311 2.491381 -2.011682 H 0.565696 2.047333 -1.910044 C 2.314907 1.520797 -2.499597 H 2.063246 1.348961 -3.535490 H 3.362627 1.815068 -2.326533 H 2.128815 0.536905 -2.035527 Methanol-30water-NPT-pos-1_03774 FINAL SINGLE POINT ENERGY -115.607682473004 Magnitude (Debye) : 1.75906 O 1.418836 2.494039 -2.006975 H 0.572757 2.031991 -1.899635 C 2.315839 1.524234 -2.492727 H 2.087528 1.374684 -3.546958 H 3.370399 1.831126 -2.331441 H 2.101173 0.540965 -2.028095 Methanol-30water-NPT-pos-1_03775 FINAL SINGLE POINT ENERGY -115.607295044483 Magnitude (Debye) : 1.75475 O 1.420412 2.496465 -2.001900 H 0.578427 2.016567 -1.887786 C 2.316781 1.527053 -2.485757 H 2.116172 1.399750 -3.560043 H 3.370737 1.845881 -2.336941 H 2.077354 0.548021 -2.019313 Methanol-30water-NPT-pos-1_03776 FINAL SINGLE POINT ENERGY -115.606656245811 Magnitude (Debye) : 1.75227 O 1.421858 2.498585 -1.996464 H 0.584361 2.002858 -1.874841 C 2.317748 1.529321 -2.478993 H 2.148435 1.423537 -3.570832 H 3.363643 1.858171 -2.341463 H 2.058862 0.558336 -2.010576 Methanol-30water-NPT-pos-1_03777 FINAL SINGLE POINT ENERGY -115.605950908659 Magnitude (Debye) : 1.75260 O 1.423024 2.500353 -1.990685 H 0.591772 1.992399 -1.861151 C 2.318692 1.531156 -2.472743 H 2.183071 1.445316 -3.576146 H 3.351192 1.867588 -2.343244 H 2.046696 0.571150 -2.002839 Methanol-30water-NPT-pos-1_03778 FINAL SINGLE POINT ENERGY -115.605301969222 Magnitude (Debye) : 1.75574 O 1.423826 2.501770 -1.984606 H 0.600838 1.986082 -1.846913 C 2.319525 1.532717 -2.467244 H 2.218397 1.464312 -3.574377 H 3.337106 1.874435 -2.340476 H 2.041258 0.584726 -1.996520 Methanol-30water-NPT-pos-1_03779 FINAL SINGLE POINT ENERGY -115.604836728214 Magnitude (Debye) : 1.76063 O 1.424264 2.502886 -1.978298 H 0.610567 1.983974 -1.832071 C 2.320169 1.534192 -2.462605 H 2.252520 1.479798 -3.565828 H 3.325820 1.879495 -2.331491 H 2.042360 0.596634 -1.991524 Methanol-30water-NPT-pos-1_03780 FINAL SINGLE POINT ENERGY -115.604777367609 Magnitude (Debye) : 1.76542 O 1.424406 2.503779 -1.971849 H 0.619081 1.985396 -1.816313 C 2.320619 1.535783 -2.458779 H 2.283635 1.491216 -3.552625 H 3.320990 1.883554 -2.315010 H 2.049352 0.604312 -1.987431 Methanol-30water-NPT-pos-1_03781 FINAL SINGLE POINT ENERGY -115.605261452494 Magnitude (Debye) : 1.76800 O 1.424351 2.504526 -1.965360 H 0.624267 1.989254 -1.799198 C 2.321019 1.537676 -2.455538 H 2.310330 1.498273 -3.538183 H 3.323965 1.886857 -2.290446 H 2.061368 0.605822 -1.983814 Methanol-30water-NPT-pos-1_03782 FINAL SINGLE POINT ENERGY -115.606166215416 Magnitude (Debye) : 1.76682 O 1.424177 2.505165 -1.958918 H 0.624666 1.994564 -1.780395 C 2.321661 1.539994 -2.452510 H 2.331807 1.501007 -3.526215 H 3.333173 1.888878 -2.258176 H 2.077557 0.600573 -1.980602 Methanol-30water-NPT-pos-1_03783 FINAL SINGLE POINT ENERGY -115.607144799742 Magnitude (Debye) : 1.76140 O 1.423894 2.505666 -1.952586 H 0.620197 2.000898 -1.759923 C 2.322907 1.542750 -2.449256 H 2.347921 1.499806 -3.519424 H 3.344905 1.888578 -2.219615 H 2.097167 0.589627 -1.978267 Methanol-30water-NPT-pos-1_03784 FINAL SINGLE POINT ENERGY -115.607861153710 Magnitude (Debye) : 1.75245 O 1.423435 2.505936 -1.946390 H 0.612280 2.008478 -1.738248 C 2.325089 1.545826 -2.445400 H 2.359041 1.495384 -3.518382 H 3.354881 1.884967 -2.177010 H 2.119435 0.575369 -1.977701 Methanol-30water-NPT-pos-1_03785 FINAL SINGLE POINT ENERGY -115.608179516516 Magnitude (Debye) : 1.74172 O 1.422691 2.505860 -1.940332 H 0.603241 2.017828 -1.716179 C 2.328437 1.549011 -2.440723 H 2.365836 1.488734 -3.521305 H 3.359648 1.877562 -2.133034 H 2.143418 0.560720 -1.979856 Methanol-30water-NPT-pos-1_03786 FINAL SINGLE POINT ENERGY -115.608206592202 Magnitude (Debye) : 1.73152 O 1.421566 2.505346 -1.934412 H 0.595409 2.029289 -1.694609 C 2.333052 1.552049 -2.435173 H 2.369136 1.481060 -3.524885 H 3.357406 1.866613 -2.090318 H 2.167887 0.548287 -1.985372 Methanol-30water-NPT-pos-1_03787 FINAL SINGLE POINT ENERGY -115.608130487182 Magnitude (Debye) : 1.72433 O 1.420022 2.504359 -1.928643 H 0.590350 2.042661 -1.674251 C 2.338885 1.554704 -2.428813 H 2.369880 1.473658 -3.525631 H 3.348320 1.853116 -2.051041 H 2.191352 0.539741 -1.994336 Methanol-30water-NPT-pos-1_03788 FINAL SINGLE POINT ENERGY -115.607943124109 Magnitude (Debye) : 1.72203 O 1.418101 2.502922 -1.923064 H 0.588475 2.057091 -1.655444 C 2.345744 1.556794 -2.421760 H 2.369099 1.467797 -3.521034 H 3.334495 1.838675 -2.016600 H 2.212170 0.535501 -2.006204 Methanol-30water-NPT-pos-1_03789 FINAL SINGLE POINT ENERGY -115.607458992327 Magnitude (Debye) : 1.72506 O 1.415917 2.501103 -1.917738 H 0.589018 2.071182 -1.638090 C 2.353303 1.558216 -2.414131 H 2.367877 1.464598 -3.510237 H 3.319629 1.825279 -1.987435 H 2.228712 0.534703 -2.019864 Methanol-30water-NPT-pos-1_03790 FINAL SINGLE POINT ENERGY -115.606643034842 Magnitude (Debye) : 1.73174 O 1.413629 2.498996 -1.912738 H 0.590403 2.083261 -1.621755 C 2.361156 1.558949 -2.406015 H 2.367289 1.464947 -3.494242 H 3.308227 1.814939 -1.963082 H 2.239550 0.535474 -2.033798 Methanol-30water-NPT-pos-1_03791 FINAL SINGLE POINT ENERGY -115.605828707064 Magnitude (Debye) : 1.73867 O 1.411397 2.496687 -1.908126 H 0.590971 2.091783 -1.605945 C 2.368906 1.559048 -2.397423 H 2.368324 1.469442 -3.475681 H 3.304280 1.809229 -1.942608 H 2.243672 0.535520 -2.046364 Methanol-30water-NPT-pos-1_03792 FINAL SINGLE POINT ENERGY -115.605499887889 Magnitude (Debye) : 1.74211 O 1.409324 2.494226 -1.903925 H 0.589832 2.095742 -1.590444 C 2.376276 1.558610 -2.388261 H 2.371822 1.478379 -3.458124 H 3.309757 1.808815 -1.925316 H 2.240668 0.532973 -2.056147 Methanol-30water-NPT-pos-1_03793 FINAL SINGLE POINT ENERGY -115.605783522562 Magnitude (Debye) : 1.73990 O 1.407427 2.491616 -1.900110 H 0.587399 2.094887 -1.575563 C 2.383168 1.557735 -2.378347 H 2.378433 1.491778 -3.444892 H 3.323761 1.813232 -1.911256 H 2.230851 0.527192 -2.062280 Methanol-30water-NPT-pos-1_03794 FINAL SINGLE POINT ENERGY -115.606398669572 Magnitude (Debye) : 1.73248 O 1.405658 2.488820 -1.896614 H 0.585205 2.089630 -1.562085 C 2.389630 1.556485 -2.367528 H 2.388596 1.509419 -3.437679 H 3.342992 1.821062 -1.901132 H 2.215266 0.519105 -2.064603 Methanol-30water-NPT-pos-1_03795 FINAL SINGLE POINT ENERGY -115.606958988023 Magnitude (Debye) : 1.72246 O 1.403948 2.485792 -1.893359 H 0.585147 2.080723 -1.550971 C 2.395766 1.554884 -2.355801 H 2.402511 1.530823 -3.435712 H 3.363131 1.830397 -1.895707 H 2.195558 0.510863 -2.063573 Methanol-30water-NPT-pos-1_03796 FINAL SINGLE POINT ENERGY -115.607291554745 Magnitude (Debye) : 1.71337 O 1.402259 2.482501 -1.890284 H 0.588625 2.068890 -1.542978 C 2.401656 1.552956 -2.343365 H 2.420092 1.555170 -3.436066 H 3.380251 1.839338 -1.895205 H 2.173730 0.505015 -2.060022 Methanol-30water-NPT-pos-1_03797 FINAL SINGLE POINT ENERGY -115.607442763164 Magnitude (Debye) : 1.70845 O 1.400616 2.478949 -1.887356 H 0.595990 2.054586 -1.538377 C 2.407316 1.550760 -2.330567 H 2.440928 1.581270 -3.434934 H 3.391729 1.846343 -1.898992 H 2.151857 0.503646 -2.054863 Methanol-30water-NPT-pos-1_03798 FINAL SINGLE POINT ENERGY -115.607498720990 Magnitude (Debye) : 1.70988 O 1.399101 2.475173 -1.884582 H 0.606420 2.037911 -1.536873 C 2.412696 1.548415 -2.317810 H 2.464294 1.607639 -3.429027 H 3.396667 1.850434 -1.905520 H 2.131814 0.507753 -2.048884 Methanol-30water-NPT-pos-1_03799 FINAL SINGLE POINT ENERGY -115.607364678619 Magnitude (Debye) : 1.71832 O 1.397832 2.471245 -1.881986 H 0.618205 2.018699 -1.537733 C 2.417689 1.546093 -2.305477 H 2.489222 1.632666 -3.416523 H 3.395974 1.851278 -1.912439 H 2.115054 0.516947 -2.042612 Methanol-30water-NPT-pos-1_03800 FINAL SINGLE POINT ENERGY -115.606863918631 Magnitude (Debye) : 1.73274 O 1.396917 2.467245 -1.879593 H 0.629412 1.996789 -1.540136 C 2.422150 1.544002 -2.293880 H 2.514621 1.654821 -3.397471 H 3.392120 1.849163 -1.916829 H 2.102462 0.529444 -2.036280 Methanol-30water-NPT-pos-1_03801 FINAL SINGLE POINT ENERGY -115.605983661781 Magnitude (Debye) : 1.75063 O 1.396398 2.463232 -1.877397 H 0.638676 1.972404 -1.543586 C 2.425934 1.542361 -2.283217 H 2.539437 1.672854 -3.373752 H 3.388458 1.844813 -1.915604 H 2.094307 0.542354 -2.029854 Methanol-30water-NPT-pos-1_03802 FINAL SINGLE POINT ENERGY -115.605038536948 Magnitude (Debye) : 1.76878 O 1.396226 2.459221 -1.875350 H 0.645702 1.946463 -1.548149 C 2.428957 1.541373 -2.273543 H 2.562832 1.685939 -3.348677 H 3.388029 1.839027 -1.906086 H 2.090361 0.552329 -2.023149 Methanol-30water-NPT-pos-1_03803 FINAL SINGLE POINT ENERGY -115.604520111201 Magnitude (Debye) : 1.78417 O 1.396281 2.455172 -1.873377 H 0.651164 1.920571 -1.554370 C 2.431271 1.541191 -2.264755 H 2.584327 1.693720 -3.326184 H 3.392178 1.832247 -1.886652 H 2.090194 0.556535 -2.016024 Methanol-30water-NPT-pos-1_03804 FINAL SINGLE POINT ENERGY -115.604707069682 Magnitude (Debye) : 1.79472 O 1.396423 2.451019 -1.871402 H 0.656077 1.896638 -1.562915 C 2.433081 1.541872 -2.256629 H 2.603833 1.696237 -3.309686 H 3.399799 1.824344 -1.857204 H 2.093526 0.553665 -2.008598 Methanol-30water-NPT-pos-1_03805 FINAL SINGLE POINT ENERGY -115.605449906489 Magnitude (Debye) : 1.79967 O 1.396543 2.446698 -1.869383 H 0.661087 1.876302 -1.574197 C 2.434701 1.543347 -2.248905 H 2.621520 1.693746 -3.300858 H 3.407780 1.814801 -1.819184 H 2.100417 0.544451 -2.001364 Methanol-30water-NPT-pos-1_03806 FINAL SINGLE POINT ENERGY -115.606339570196 Magnitude (Debye) : 1.79982 O 1.396603 2.442175 -1.867326 H 0.666020 1.860490 -1.588163 C 2.436475 1.545419 -2.241381 H 2.637602 1.686588 -3.298979 H 3.412311 1.803130 -1.775176 H 2.111133 0.531345 -1.995102 Methanol-30water-NPT-pos-1_03807 FINAL SINGLE POINT ENERGY -115.607041770945 Magnitude (Debye) : 1.79746 O 1.396631 2.437463 -1.865286 H 0.669820 1.849236 -1.604313 C 2.438709 1.547812 -2.233963 H 2.652205 1.675202 -3.301263 H 3.410207 1.789227 -1.728302 H 2.125813 0.517573 -1.990643 Methanol-30water-NPT-pos-1_03808 FINAL SINGLE POINT ENERGY -115.607494689729 Magnitude (Debye) : 1.79575 O 1.396704 2.432618 -1.863347 H 0.670848 1.841836 -1.621907 C 2.441631 1.550214 -2.226645 H 2.665395 1.660251 -3.303958 H 3.399737 1.773523 -1.681626 H 2.144160 0.506094 -1.988615 Methanol-30water-NPT-pos-1_03809 FINAL SINGLE POINT ENERGY -115.607811219054 Magnitude (Debye) : 1.79763 O 1.396897 2.427710 -1.861596 H 0.667494 1.837286 -1.640288 C 2.445360 1.552326 -2.219465 H 2.677295 1.642718 -3.303576 H 3.380965 1.756958 -1.637666 H 2.165300 0.498849 -1.989293 Methanol-30water-NPT-pos-1_03810 FINAL SINGLE POINT ENERGY -115.607981881831 Magnitude (Debye) : 1.80449 O 1.397234 2.422792 -1.860094 H 0.658895 1.834862 -1.659173 C 2.449895 1.553890 -2.212467 H 2.688216 1.623910 -3.297793 H 3.355744 1.740868 -1.598037 H 2.187801 0.496367 -1.992535 Methanol-30water-NPT-pos-1_03811 FINAL SINGLE POINT ENERGY -115.607801433606 Magnitude (Debye) : 1.81518 O 1.397656 2.417875 -1.858870 H 0.645432 1.834488 -1.678750 C 2.455114 1.554721 -2.205677 H 2.698727 1.605373 -3.285912 H 3.327434 1.726809 -1.563249 H 2.209823 0.497702 -1.997815 Methanol-30water-NPT-pos-1_03812 FINAL SINGLE POINT ENERGY -115.607078336362 Magnitude (Debye) : 1.82595 O 1.398033 2.412933 -1.857928 H 0.628682 1.836678 -1.699536 C 2.460792 1.554718 -2.199091 H 2.709682 1.588751 -3.268969 H 3.300312 1.716332 -1.532753 H 2.229361 0.500697 -2.004304 Methanol-30water-NPT-pos-1_03813 FINAL SINGLE POINT ENERGY -115.606046272703 Magnitude (Debye) : 1.83150 O 1.398203 2.407935 -1.857265 H 0.610860 1.842079 -1.722113 C 2.466654 1.553857 -2.192642 H 2.722161 1.575631 -3.249491 H 3.278596 1.710699 -1.505378 H 2.244566 0.502601 -2.011019 Methanol-30water-NPT-pos-1_03814 FINAL SINGLE POINT ENERGY -115.605324729139 Magnitude (Debye) : 1.82708 O 1.398032 2.402865 -1.856890 H 0.594084 1.850971 -1.746888 C 2.472453 1.552159 -2.186172 H 2.737315 1.567363 -3.230828 H 3.265276 1.710594 -1.480143 H 2.254098 0.501010 -2.017019 Methanol-30water-NPT-pos-1_03815 FINAL SINGLE POINT ENERGY -115.605402532838 Magnitude (Debye) : 1.81061 O 1.397460 2.397748 -1.856827 H 0.579786 1.862948 -1.773985 C 2.478031 1.549645 -2.179450 H 2.756076 1.564910 -3.216029 H 3.261250 1.715924 -1.457061 H 2.257426 0.494833 -2.021596 Methanol-30water-NPT-pos-1_03816 FINAL SINGLE POINT ENERGY -115.606195590999 Magnitude (Debye) : 1.78386 O 1.396522 2.392640 -1.857111 H 0.568441 1.876899 -1.803257 C 2.483347 1.546307 -2.172249 H 2.778780 1.568731 -3.206569 H 3.265282 1.725817 -1.437349 H 2.254943 0.484781 -2.024401 Methanol-30water-NPT-pos-1_03817 FINAL SINGLE POINT ENERGY -115.607178794720 Magnitude (Debye) : 1.75178 O 1.395339 2.387620 -1.857779 H 0.559609 1.891233 -1.834423 C 2.488450 1.542120 -2.164455 H 2.804887 1.578703 -3.201626 H 3.274751 1.738829 -1.422888 H 2.247859 0.473079 -2.025438 Methanol-30water-NPT-pos-1_03818 FINAL SINGLE POINT ENERGY -115.607888748929 Magnitude (Debye) : 1.72056 O 1.394081 2.382769 -1.858855 H 0.552299 1.904246 -1.867236 C 2.493432 1.537085 -2.156125 H 2.832984 1.594095 -3.198448 H 3.286653 1.753259 -1.415352 H 2.237901 0.462580 -2.024954 Methanol-30water-NPT-pos-1_03819 FINAL SINGLE POINT ENERGY -115.608239775852 Magnitude (Debye) : 1.69557 O 1.392914 2.378140 -1.860334 H 0.545610 1.914543 -1.901575 C 2.498371 1.531276 -2.147453 H 2.861104 1.613614 -3.193561 H 3.298403 1.767459 -1.415494 H 2.226963 0.455781 -2.023297 Methanol-30water-NPT-pos-1_03820 FINAL SINGLE POINT ENERGY -115.608362302878 Magnitude (Debye) : 1.68008 O 1.391944 2.373750 -1.862189 H 0.539382 1.921364 -1.937416 C 2.503297 1.524860 -2.138710 H 2.887168 1.635545 -3.184049 H 3.308317 1.780072 -1.422781 H 2.216791 0.454095 -2.020792 Methanol-30water-NPT-pos-1_03821 FINAL SINGLE POINT ENERGY -115.608302056480 Magnitude (Debye) : 1.67505 O 1.391198 2.369573 -1.864378 H 0.534460 1.924647 -1.974698 C 2.508171 1.518098 -2.130179 H 2.909382 1.657971 -3.168406 H 3.315811 1.790185 -1.435335 H 2.208745 0.457471 -2.017663 Methanol-30water-NPT-pos-1_03822 FINAL SINGLE POINT ENERGY -115.607926478651 Magnitude (Debye) : 1.67956 O 1.390635 2.365559 -1.866853 H 0.532381 1.924845 -2.013164 C 2.512881 1.511321 -2.122112 H 2.926519 1.679006 -3.146893 H 3.321369 1.797399 -1.450138 H 2.203649 0.464346 -2.014003 Methanol-30water-NPT-pos-1_03823 FINAL SINGLE POINT ENERGY -115.607165811712 Magnitude (Debye) : 1.69155 O 1.390190 2.361656 -1.869569 H 0.534711 1.922611 -2.052319 C 2.517270 1.504895 -2.114686 H 2.938086 1.697026 -3.121544 H 3.326246 1.801780 -1.463516 H 2.201756 0.471928 -2.009782 Methanol-30water-NPT-pos-1_03824 FINAL SINGLE POINT ENERGY -115.606228045079 Magnitude (Debye) : 1.70832 O 1.389822 2.357826 -1.872490 H 0.542410 1.918523 -2.091550 C 2.521175 1.499177 -2.107964 H 2.944393 1.710850 -3.095851 H 3.331855 1.803661 -1.471886 H 2.202864 0.476886 -2.004893 Methanol-30water-NPT-pos-1_03825 FINAL SINGLE POINT ENERGY -115.605612893835 Magnitude (Debye) : 1.72683 O 1.389536 2.354052 -1.875584 H 0.555453 1.912932 -2.130286 C 2.524474 1.494452 -2.101872 H 2.946453 1.719811 -3.074082 H 3.338968 1.803319 -1.472639 H 2.206601 0.476411 -1.999234 Methanol-30water-NPT-pos-1_03826 FINAL SINGLE POINT ENERGY -115.605717995077 Magnitude (Debye) : 1.74402 O 1.389397 2.350337 -1.878815 H 0.572797 1.905927 -2.168140 C 2.527137 1.490874 -2.096223 H 2.945653 1.723652 -3.060163 H 3.347120 1.800726 -1.464815 H 2.212760 0.469319 -1.992799 Methanol-30water-NPT-pos-1_03827 FINAL SINGLE POINT ENERGY -115.606484566027 Magnitude (Debye) : 1.75768 O 1.389504 2.346685 -1.882140 H 0.592693 1.897412 -2.205016 C 2.529230 1.488447 -2.090801 H 2.943241 1.722256 -3.056351 H 3.354625 1.795540 -1.449241 H 2.221469 0.456591 -1.985736 Methanol-30water-NPT-pos-1_03828 FINAL SINGLE POINT ENERGY -115.607479141409 Magnitude (Debye) : 1.76721 O 1.389960 2.343086 -1.885517 H 0.613260 1.887309 -2.241055 C 2.530911 1.487049 -2.085469 H 2.939891 1.715401 -3.062304 H 3.359201 1.787357 -1.428121 H 2.233042 0.440975 -1.978322 Methanol-30water-NPT-pos-1_03829 FINAL SINGLE POINT ENERGY -115.608244392659 Magnitude (Debye) : 1.77391 O 1.390828 2.339498 -1.888914 H 0.633120 1.875837 -2.276374 C 2.532380 1.486488 -2.080227 H 2.935640 1.702769 -3.075168 H 3.358817 1.776039 -1.404302 H 2.247648 0.425917 -1.970876 Methanol-30water-NPT-pos-1_03830 FINAL SINGLE POINT ENERGY -115.608578915943 Magnitude (Debye) : 1.78025 O 1.392107 2.335843 -1.892328 H 0.651752 1.863701 -2.310767 C 2.533825 1.486543 -2.075192 H 2.930224 1.684211 -3.090640 H 3.352358 1.761942 -1.380540 H 2.265022 0.414444 -1.963643 Methanol-30water-NPT-pos-1_03831 FINAL SINGLE POINT ENERGY -115.608529357469 Magnitude (Debye) : 1.78867 O 1.393738 2.332017 -1.895786 H 0.669381 1.852058 -2.343565 C 2.535369 1.486990 -2.070534 H 2.923499 1.660044 -3.104333 H 3.339968 1.745989 -1.358927 H 2.284335 0.408406 -1.956715 Methanol-30water-NPT-pos-1_03832 FINAL SINGLE POINT ENERGY -115.608213452613 Magnitude (Debye) : 1.80039 O 1.395630 2.327920 -1.899340 H 0.686512 1.842230 -2.373799 C 2.537045 1.487619 -2.066428 H 2.915733 1.631204 -3.112852 H 3.323100 1.729618 -1.340555 H 2.304234 0.408122 -1.949986 Methanol-30water-NPT-pos-1_03833 FINAL SINGLE POINT ENERGY -115.607671191351 Magnitude (Debye) : 1.81475 O 1.397698 2.323486 -1.903049 H 0.703418 1.835336 -2.400543 C 2.538806 1.488249 -2.063013 H 2.907710 1.599204 -3.114397 H 3.304301 1.714622 -1.325445 H 2.322984 0.412394 -1.943139 Methanol-30water-NPT-pos-1_03834 FINAL SINGLE POINT ENERGY -115.606913787864 Magnitude (Debye) : 1.82898 O 1.399884 2.318711 -1.906965 H 0.719821 1.832006 -2.423253 C 2.540556 1.488736 -2.060361 H 2.900689 1.565963 -3.109003 H 3.286705 1.702898 -1.312784 H 2.338690 0.418826 -1.935657 Methanol-30water-NPT-pos-1_03835 FINAL SINGLE POINT ENERGY -115.606104005122 Magnitude (Debye) : 1.83872 O 1.402168 2.313653 -1.911111 H 0.734817 1.832254 -2.441972 C 2.542194 1.488966 -2.058435 H 2.896270 1.533557 -3.098449 H 3.273269 1.696119 -1.301499 H 2.349588 0.424505 -1.926872 Methanol-30water-NPT-pos-1_03836 FINAL SINGLE POINT ENERGY -115.605526088799 Magnitude (Debye) : 1.83939 O 1.404565 2.308429 -1.915481 H 0.747022 1.835523 -2.457349 C 2.543663 1.488833 -2.057054 H 2.896155 1.503909 -3.085815 H 3.265942 1.695398 -1.291027 H 2.354367 0.426950 -1.916079 Methanol-30water-NPT-pos-1_03837 FINAL SINGLE POINT ENERGY -115.605466838999 Magnitude (Debye) : 1.82802 O 1.407108 2.303180 -1.920045 H 0.754937 1.840912 -2.470421 C 2.544978 1.488207 -2.055907 H 2.901797 1.478505 -3.074560 H 3.265133 1.701071 -1.281854 H 2.352454 0.425065 -1.902722 Methanol-30water-NPT-pos-1_03838 FINAL SINGLE POINT ENERGY -115.605978750980 Magnitude (Debye) : 1.80467 O 1.409826 2.298044 -1.924764 H 0.757464 1.847525 -2.482182 C 2.546223 1.486909 -2.054643 H 2.913962 1.458231 -3.067265 H 3.269791 1.712680 -1.275462 H 2.344168 0.419582 -1.886591 Methanol-30water-NPT-pos-1_03839 FINAL SINGLE POINT ENERGY -115.606837912264 Magnitude (Debye) : 1.77237 O 1.412714 2.293117 -1.929623 H 0.754399 1.854811 -2.493083 C 2.547520 1.484735 -2.052995 H 2.932346 1.443370 -3.064559 H 3.277969 1.729154 -1.273718 H 2.330679 0.412725 -1.867924 Methanol-30water-NPT-pos-1_03840 FINAL SINGLE POINT ENERGY -115.607674884958 Magnitude (Debye) : 1.73582 O 1.415721 2.288449 -1.934641 H 0.746639 1.862682 -2.502768 C 2.548995 1.481502 -2.050862 H 2.955496 1.433719 -3.064929 H 3.287534 1.749084 -1.278115 H 2.313791 0.407312 -1.847362 Methanol-30water-NPT-pos-1_03841 FINAL SINGLE POINT ENERGY -115.608267625037 Magnitude (Debye) : 1.69978 O 1.418760 2.284061 -1.939866 H 0.735944 1.871345 -2.510237 C 2.550747 1.477094 -2.048304 H 2.981111 1.428700 -3.065558 H 3.296721 1.771008 -1.289221 H 2.295639 0.405791 -1.825778 Methanol-30water-NPT-pos-1_03842 FINAL SINGLE POINT ENERGY -115.608656069850 Magnitude (Debye) : 1.66800 O 1.421740 2.279973 -1.945352 H 0.724381 1.880979 -2.514330 C 2.552828 1.471507 -2.045483 H 3.006572 1.427420 -3.063573 H 3.304451 1.793632 -1.306457 H 2.278375 0.409544 -1.804047 Methanol-30water-NPT-pos-1_03843 FINAL SINGLE POINT ENERGY -115.608926129784 Magnitude (Debye) : 1.64293 O 1.424591 2.276230 -1.951140 H 0.713734 1.891471 -2.514264 C 2.555243 1.464856 -2.042599 H 3.029462 1.428728 -3.057056 H 3.310426 1.815984 -1.328158 H 2.263887 0.418538 -1.782842 Methanol-30water-NPT-pos-1_03844 FINAL SINGLE POINT ENERGY -115.609036945565 Magnitude (Debye) : 1.62556 O 1.427294 2.272920 -1.957233 H 0.705055 1.902284 -2.510003 C 2.557959 1.457379 -2.039845 H 3.047942 1.431289 -3.045562 H 3.315023 1.837462 -1.351867 H 2.253589 0.431273 -1.762469 Methanol-30water-NPT-pos-1_03845 FINAL SINGLE POINT ENERGY -115.608794912886 Magnitude (Debye) : 1.61555 O 1.429885 2.270164 -1.963599 H 0.698414 1.912467 -2.502365 C 2.560929 1.449415 -2.037366 H 3.060969 1.433674 -3.030226 H 3.319004 1.857768 -1.374800 H 2.248284 0.444991 -1.742783 Methanol-30water-NPT-pos-1_03846 FINAL SINGLE POINT ENERGY -115.608148463889 Magnitude (Debye) : 1.61134 O 1.432454 2.268096 -1.970164 H 0.692949 1.920776 -2.492860 C 2.564111 1.441373 -2.035222 H 3.068373 1.434472 -3.013571 H 3.323087 1.876715 -1.394410 H 2.248173 0.456234 -1.723222 Methanol-30water-NPT-pos-1_03847 FINAL SINGLE POINT ENERGY -115.607352640986 Magnitude (Debye) : 1.61062 O 1.435114 2.266828 -1.976835 H 0.687312 1.925921 -2.483218 C 2.567470 1.433670 -2.033364 H 3.070773 1.432391 -2.999009 H 3.327547 1.893986 -1.408888 H 2.253039 0.461801 -1.703038 Methanol-30water-NPT-pos-1_03848 FINAL SINGLE POINT ENERGY -115.606877245288 Magnitude (Debye) : 1.61099 O 1.437958 2.266406 -1.983525 H 0.680435 1.926915 -2.474754 C 2.570961 1.426648 -2.031628 H 3.069279 1.426358 -2.990016 H 3.332042 1.908967 -1.417445 H 2.262582 0.459896 -1.681694 Methanol-30water-NPT-pos-1_03849 FINAL SINGLE POINT ENERGY -115.606981113917 Magnitude (Debye) : 1.61085 O 1.441015 2.266783 -1.990174 H 0.672280 1.923368 -2.467858 C 2.574523 1.420500 -2.029796 H 3.064991 1.415591 -2.989025 H 3.335756 1.920781 -1.420307 H 2.276672 0.450929 -1.659258 Methanol-30water-NPT-pos-1_03850 FINAL SINGLE POINT ENERGY -115.607503799135 Magnitude (Debye) : 1.61008 O 1.444242 2.267821 -1.996765 H 0.664036 1.915574 -2.461967 C 2.578093 1.415259 -2.027684 H 3.058483 1.399658 -2.996438 H 3.337773 1.928503 -1.418473 H 2.295310 0.437378 -1.636524 Methanol-30water-NPT-pos-1_03851 FINAL SINGLE POINT ENERGY -115.608083385596 Magnitude (Debye) : 1.61023 O 1.447554 2.269324 -2.003310 H 0.657638 1.904322 -2.455995 C 2.581636 1.410838 -2.025230 H 3.049636 1.378549 -3.010319 H 3.337486 1.931462 -1.413369 H 2.318350 0.422828 -1.614775 Methanol-30water-NPT-pos-1_03852 FINAL SINGLE POINT ENERGY -115.608528887655 Magnitude (Debye) : 1.61407 O 1.450875 2.271084 -2.009827 H 0.654942 1.890584 -2.448906 C 2.585145 1.407093 -2.022512 H 3.037913 1.352737 -3.027019 H 3.334898 1.929496 -1.406491 H 2.345195 0.410785 -1.595340 Methanol-30water-NPT-pos-1_03853 FINAL SINGLE POINT ENERGY -115.608838148260 Magnitude (Debye) : 1.62474 O 1.454176 2.272916 -2.016326 H 0.657046 1.875247 -2.440131 C 2.588622 1.403868 -2.019712 H 3.022869 1.323172 -3.042379 H 3.330745 1.923107 -1.399121 H 2.374657 0.403776 -1.579196 Methanol-30water-NPT-pos-1_03854 FINAL SINGLE POINT ENERGY -115.609061170885 Magnitude (Debye) : 1.64445 O 1.457489 2.274688 -2.022797 H 0.663938 1.858929 -2.429740 C 2.592061 1.401029 -2.017059 H 3.004551 1.291178 -3.052862 H 3.326428 1.913460 -1.392182 H 2.404994 0.402868 -1.566695 Methanol-30water-NPT-pos-1_03855 FINAL SINGLE POINT ENERGY -115.609096461390 Magnitude (Debye) : 1.67350 O 1.460904 2.276328 -2.029205 H 0.674490 1.841894 -2.418387 C 2.595443 1.398494 -2.014775 H 2.983665 1.258270 -3.056305 H 3.323769 1.902215 -1.386253 H 2.434046 0.407532 -1.557427 Methanol-30water-NPT-pos-1_03856 FINAL SINGLE POINT ENERGY -115.608783829048 Magnitude (Debye) : 1.70964 O 1.464543 2.277813 -2.035496 H 0.686792 1.824059 -2.407070 C 2.598744 1.396259 -2.013016 H 2.961534 1.225935 -3.052292 H 3.324592 1.891205 -1.381750 H 2.459472 0.415811 -1.550217 Methanol-30water-NPT-pos-1_03857 FINAL SINGLE POINT ENERGY -115.608078263044 Magnitude (Debye) : 1.74834 O 1.468515 2.279141 -2.041603 H 0.698790 1.805228 -2.396760 C 2.601942 1.394396 -2.011823 H 2.939948 1.195405 -3.042211 H 3.330224 1.882036 -1.379207 H 2.479022 0.424863 -1.543308 Methanol-30water-NPT-pos-1_03858 FINAL SINGLE POINT ENERGY -115.607218106351 Magnitude (Debye) : 1.78375 O 1.472872 2.280291 -2.047463 H 0.709050 1.785463 -2.388055 C 2.605016 1.393020 -2.011072 H 2.920911 1.167464 -3.028999 H 3.341103 1.875733 -1.379482 H 2.490847 0.431912 -1.534774 Methanol-30water-NPT-pos-1_03859 FINAL SINGLE POINT ENERGY -115.606554449691 Magnitude (Debye) : 1.81036 O 1.477585 2.281203 -2.053037 H 0.717258 1.765427 -2.380991 C 2.607955 1.392216 -2.010484 H 2.906305 1.142363 -3.016434 H 3.356659 1.872592 -1.383743 H 2.493761 0.435372 -1.523117 Methanol-30water-NPT-pos-1_03860 FINAL SINGLE POINT ENERGY -115.606396680349 Magnitude (Debye) : 1.82461 O 1.482558 2.281780 -2.058315 H 0.724177 1.746409 -2.375142 C 2.610760 1.391975 -2.009709 H 2.897483 1.119942 -3.007935 H 3.375540 1.872273 -1.393198 H 2.487422 0.435614 -1.507787 Methanol-30water-NPT-pos-1_03861 FINAL SINGLE POINT ENERGY -115.606814431639 Magnitude (Debye) : 1.82590 O 1.487679 2.281919 -2.063317 H 0.731094 1.730008 -2.369919 C 2.613457 1.392152 -2.008469 H 2.894912 1.099956 -3.005228 H 3.396030 1.874068 -1.408708 H 2.472390 0.434862 -1.489340 Methanol-30water-NPT-pos-1_03862 FINAL SINGLE POINT ENERGY -115.607617600410 Magnitude (Debye) : 1.81652 O 1.492869 2.281556 -2.068079 H 0.739126 1.717644 -2.364876 C 2.616084 1.392504 -2.006669 H 2.898047 1.082403 -3.007639 H 3.416499 1.877195 -1.430484 H 2.450052 0.436307 -1.469139 Methanol-30water-NPT-pos-1_03863 FINAL SINGLE POINT ENERGY -115.608523588543 Magnitude (Debye) : 1.80076 O 1.498103 2.280699 -2.072647 H 0.748693 1.710113 -2.359908 C 2.618687 1.392747 -2.004424 H 2.905521 1.067579 -3.012553 H 3.435726 1.881037 -1.457943 H 2.422426 0.442989 -1.448826 Methanol-30water-NPT-pos-1_03864 FINAL SINGLE POINT ENERGY -115.609298343426 Magnitude (Debye) : 1.78350 O 1.503425 2.279446 -2.077061 H 0.759259 1.707341 -2.355312 C 2.621296 1.392638 -2.001989 H 2.915538 1.055848 -3.016647 H 3.453067 1.885266 -1.489759 H 2.391900 0.456919 -1.429808 Methanol-30water-NPT-pos-1_03865 FINAL SINGLE POINT ENERGY -115.609755139215 Magnitude (Debye) : 1.76886 O 1.508922 2.277975 -2.081354 H 0.769377 1.708397 -2.351725 C 2.623924 1.392029 -1.999668 H 2.926256 1.047324 -3.017119 H 3.468438 1.889860 -1.524048 H 2.360935 0.478599 -1.412880 Methanol-30water-NPT-pos-1_03866 FINAL SINGLE POINT ENERGY -115.609754861117 Magnitude (Debye) : 1.75915 O 1.514694 2.276519 -2.085546 H 0.777113 1.711803 -2.349944 C 2.626564 1.390899 -1.997737 H 2.936069 1.041639 -3.012448 H 3.482119 1.895001 -1.558652 H 2.331796 0.506871 -1.398005 Methanol-30water-NPT-pos-1_03867 FINAL SINGLE POINT ENERGY -115.609199368349 Magnitude (Debye) : 1.75425 O 1.520790 2.275303 -2.089653 H 0.780839 1.716149 -2.350624 C 2.629202 1.389358 -1.996384 H 2.943762 1.037844 -3.002688 H 3.494439 1.900920 -1.591441 H 2.306323 0.539093 -1.384254 Methanol-30water-NPT-pos-1_03868 FINAL SINGLE POINT ENERGY -115.608091660461 Magnitude (Debye) : 1.75197 O 1.527161 2.274487 -2.093699 H 0.780089 1.720752 -2.353983 C 2.631823 1.387622 -1.995675 H 2.948607 1.034444 -2.989417 H 3.505480 1.907717 -1.620565 H 2.285821 0.571654 -1.369980 Methanol-30water-NPT-pos-1_03869 FINAL SINGLE POINT ENERGY -115.606659841157 Magnitude (Debye) : 1.74875 O 1.533653 2.274155 -2.097733 H 0.775936 1.725948 -2.359695 C 2.634427 1.385958 -1.995544 H 2.950384 1.029543 -2.975383 H 3.514935 1.915272 -1.644631 H 2.271152 0.600845 -1.353295 Methanol-30water-NPT-pos-1_03870 FINAL SINGLE POINT ENERGY -115.605427594070 Magnitude (Debye) : 1.74108 O 1.540049 2.274326 -2.101832 H 0.770582 1.732770 -2.367063 C 2.637007 1.384606 -1.995809 H 2.949278 1.021155 -2.963785 H 3.522192 1.923244 -1.662778 H 2.263012 0.623898 -1.332805 Methanol-30water-NPT-pos-1_03871 FINAL SINGLE POINT ENERGY -115.604982225950 Magnitude (Debye) : 1.72678 O 1.546145 2.274992 -2.106077 H 0.766447 1.742300 -2.375338 C 2.639539 1.383696 -1.996221 H 2.945621 1.007662 -2.957176 H 3.526579 1.931166 -1.674709 H 2.262206 0.639740 -1.308296 Methanol-30water-NPT-pos-1_03872 FINAL SINGLE POINT ENERGY -115.605533882050 Magnitude (Debye) : 1.70597 O 1.551809 2.276155 -2.110537 H 0.765260 1.755088 -2.384009 C 2.641983 1.383211 -1.996553 H 2.939582 0.988321 -2.956349 H 3.527645 1.938567 -1.680668 H 2.269643 0.649054 -1.280959 Methanol-30water-NPT-pos-1_03873 FINAL SINGLE POINT ENERGY -115.606763715976 Magnitude (Debye) : 1.68130 O 1.557021 2.277831 -2.115248 H 0.767513 1.770864 -2.392990 C 2.644302 1.382998 -1.996678 H 2.931024 0.963579 -2.959871 H 3.525378 1.945093 -1.681385 H 2.286000 0.653696 -1.253008 Methanol-30water-NPT-pos-1_03874 FINAL SINGLE POINT ENERGY -115.608113603474 Magnitude (Debye) : 1.65731 O 1.561865 2.280057 -2.120204 H 0.772319 1.788554 -2.402653 C 2.646473 1.382834 -1.996592 H 2.919653 0.934985 -2.964633 H 3.520312 1.950603 -1.677960 H 2.311305 0.655895 -1.226958 Methanol-30water-NPT-pos-1_03875 FINAL SINGLE POINT ENERGY -115.609178916923 Magnitude (Debye) : 1.63906 O 1.566499 2.282871 -2.125357 H 0.777760 1.806552 -2.413718 C 2.648489 1.382484 -1.996367 H 2.905317 0.904739 -2.967036 H 3.513483 1.955204 -1.671740 H 2.344671 0.657614 -1.204946 Methanol-30water-NPT-pos-1_03876 FINAL SINGLE POINT ENERGY -115.609861432172 Magnitude (Debye) : 1.63047 O 1.571083 2.286275 -2.130624 H 0.781714 1.823236 -2.426949 C 2.650335 1.381763 -1.996083 H 2.888232 0.875117 -2.964143 H 3.506241 1.959206 -1.664209 H 2.384276 0.660159 -1.188253 Methanol-30water-NPT-pos-1_03877 FINAL SINGLE POINT ENERGY -115.610145991801 Magnitude (Debye) : 1.63291 O 1.575702 2.290202 -2.135911 H 0.782949 1.837567 -2.442730 C 2.651989 1.380577 -1.995782 H 2.869045 0.847989 -2.954412 H 3.499963 1.963007 -1.656922 H 2.427531 0.664023 -1.177072 Methanol-30water-NPT-pos-1_03878 FINAL SINGLE POINT ENERGY -115.609905293876 Magnitude (Debye) : 1.64467 O 1.580325 2.294507 -2.141147 H 0.781864 1.849448 -2.460752 C 2.653432 1.378944 -1.995440 H 2.848798 0.824484 -2.938022 H 3.495781 1.966939 -1.651482 H 2.471393 0.668917 -1.170485 Methanol-30water-NPT-pos-1_03879 FINAL SINGLE POINT ENERGY -115.608995966784 Magnitude (Debye) : 1.66158 O 1.584824 2.299001 -2.146297 H 0.780324 1.859578 -2.480040 C 2.654670 1.377009 -1.994970 H 2.828803 0.804802 -2.916891 H 3.494389 1.971141 -1.649493 H 2.512742 0.673998 -1.166668 Methanol-30water-NPT-pos-1_03880 FINAL SINGLE POINT ENERGY -115.607594125394 Magnitude (Debye) : 1.67846 O 1.589048 2.303500 -2.151362 H 0.780741 1.868941 -2.499309 C 2.655734 1.375021 -1.994224 H 2.810468 0.788212 -2.894349 H 3.496002 1.975497 -1.652451 H 2.548748 0.678273 -1.163343 Methanol-30water-NPT-pos-1_03881 FINAL SINGLE POINT ENERGY -115.606281773552 Magnitude (Debye) : 1.69090 O 1.592895 2.307866 -2.156355 H 0.785016 1.878273 -2.517409 C 2.656679 1.373267 -1.993020 H 2.795052 0.773336 -2.874368 H 3.500446 1.979644 -1.661581 H 2.577160 0.681102 -1.158422 Methanol-30water-NPT-pos-1_03882 FINAL SINGLE POINT ENERGY -115.605702654258 Magnitude (Debye) : 1.69667 O 1.596353 2.312025 -2.161283 H 0.793840 1.887748 -2.533690 C 2.657571 1.371984 -1.991203 H 2.783396 0.758791 -2.860339 H 3.507314 1.983059 -1.677643 H 2.596465 0.682605 -1.150631 Methanol-30water-NPT-pos-1_03883 FINAL SINGLE POINT ENERGY -115.606053873593 Magnitude (Debye) : 1.69624 O 1.599519 2.315972 -2.166132 H 0.806444 1.896873 -2.548173 C 2.658479 1.371273 -1.988726 H 2.775741 0.744000 -2.853810 H 3.516142 1.985153 -1.700801 H 2.605912 0.683778 -1.139854 Methanol-30water-NPT-pos-1_03884 FINAL SINGLE POINT ENERGY -115.606981783686 Magnitude (Debye) : 1.69245 O 1.602575 2.319750 -2.170860 H 0.820817 1.904595 -2.561501 C 2.659460 1.371071 -1.985695 H 2.771712 0.729624 -2.853931 H 3.526518 1.985374 -1.730570 H 2.605472 0.686240 -1.127012 Methanol-30water-NPT-pos-1_03885 FINAL SINGLE POINT ENERGY -115.607995311039 Magnitude (Debye) : 1.68951 O 1.605727 2.323411 -2.175403 H 0.834402 1.909641 -2.574632 C 2.660528 1.371191 -1.982339 H 2.770458 0.717249 -2.857996 H 3.538100 1.983264 -1.765851 H 2.595757 0.691754 -1.113596 Methanol-30water-NPT-pos-1_03886 FINAL SINGLE POINT ENERGY -115.608870784710 Magnitude (Debye) : 1.69168 O 1.609127 2.326970 -2.179697 H 0.845194 1.911041 -2.588282 C 2.661640 1.371421 -1.978937 H 2.770854 0.708585 -2.862629 H 3.550569 1.978484 -1.805044 H 2.577926 0.701738 -1.101102 Methanol-30water-NPT-pos-1_03887 FINAL SINGLE POINT ENERGY -115.609518453835 Magnitude (Debye) : 1.70189 O 1.612812 2.330389 -2.183720 H 0.852721 1.908632 -2.602383 C 2.662707 1.371599 -1.975755 H 2.771699 0.704710 -2.864896 H 3.563567 1.970827 -1.846190 H 2.553575 0.716923 -1.090578 Methanol-30water-NPT-pos-1_03888 FINAL SINGLE POINT ENERGY -115.609799255583 Magnitude (Debye) : 1.72072 O 1.616698 2.333585 -2.187515 H 0.858216 1.903189 -2.615958 C 2.663627 1.371675 -1.973016 H 2.771857 0.705650 -2.863003 H 3.576653 1.960216 -1.887141 H 2.524603 0.737213 -1.082356 Methanol-30water-NPT-pos-1_03889 FINAL SINGLE POINT ENERGY -115.609577979637 Magnitude (Debye) : 1.74608 O 1.620639 2.336475 -2.191181 H 0.863846 1.896084 -2.627522 C 2.664315 1.371717 -1.970889 H 2.770346 0.710267 -2.856578 H 3.589322 1.946742 -1.925701 H 2.493052 0.761729 -1.076013 Methanol-30water-NPT-pos-1_03890 FINAL SINGLE POINT ENERGY -115.608864555986 Magnitude (Debye) : 1.77369 O 1.624498 2.339016 -2.194839 H 0.871591 1.888719 -2.635731 C 2.664717 1.371889 -1.969465 H 2.766386 0.716370 -2.846656 H 3.601079 1.930703 -1.959778 H 2.460957 0.789026 -1.070538 Methanol-30water-NPT-pos-1_03891 FINAL SINGLE POINT ENERGY -115.607820296101 Magnitude (Debye) : 1.79822 O 1.628203 2.341240 -2.198602 H 0.882398 1.882053 -2.639914 C 2.664808 1.372402 -1.968752 H 2.759418 0.721052 -2.835364 H 3.611568 1.912652 -1.987538 H 2.430240 0.817424 -1.064701 Methanol-30water-NPT-pos-1_03892 FINAL SINGLE POINT ENERGY -115.606752018761 Magnitude (Debye) : 1.81494 O 1.631768 2.343256 -2.202548 H 0.895804 1.876332 -2.640330 C 2.664577 1.373444 -1.968678 H 2.749076 0.721293 -2.825224 H 3.620675 1.893381 -2.007578 H 2.402675 0.845352 -1.057524 Methanol-30water-NPT-pos-1_03893 FINAL SINGLE POINT ENERGY -115.605960640599 Magnitude (Debye) : 1.82126 O 1.635289 2.345237 -2.206716 H 0.910030 1.871067 -2.638091 C 2.664014 1.375105 -1.969129 H 2.735156 0.714807 -2.818111 H 3.628550 1.873837 -2.019070 H 2.379874 0.871586 -1.048653 Methanol-30water-NPT-pos-1_03894 FINAL SINGLE POINT ENERGY -115.605598365451 Magnitude (Debye) : 1.81756 O 1.638898 2.347371 -2.211101 H 0.922545 1.865290 -2.634765 C 2.663079 1.377315 -1.970001 H 2.717599 0.700844 -2.814284 H 3.635516 1.854967 -2.021845 H 2.363232 0.895306 -1.038465 Methanol-30water-NPT-pos-1_03895 FINAL SINGLE POINT ENERGY -115.605591985518 Magnitude (Debye) : 1.80704 O 1.642695 2.349800 -2.215679 H 0.931079 1.858124 -2.631690 C 2.661698 1.379841 -1.971230 H 2.696568 0.680501 -2.812127 H 3.641888 1.837560 -2.016393 H 2.353789 0.916002 -1.027858 Methanol-30water-NPT-pos-1_03896 FINAL SINGLE POINT ENERGY -115.605751753289 Magnitude (Debye) : 1.79453 O 1.646686 2.352569 -2.220445 H 0.934679 1.849473 -2.629330 C 2.659778 1.382343 -1.972783 H 2.672568 0.656297 -2.808821 H 3.647791 1.822141 -2.003786 H 2.352074 0.933351 -1.017879 Methanol-30water-NPT-pos-1_03897 FINAL SINGLE POINT ENERGY -115.605887326101 Magnitude (Debye) : 1.78473 O 1.650766 2.355624 -2.225431 H 0.934122 1.840361 -2.627105 C 2.657247 1.384466 -1.974617 H 2.646506 0.631319 -2.801474 H 3.653043 1.808943 -1.985573 H 2.357976 0.947135 -1.009367 Methanol-30water-NPT-pos-1_03898 FINAL SINGLE POINT ENERGY -115.605988767504 Magnitude (Debye) : 1.78077 O 1.654768 2.358851 -2.230703 H 0.931368 1.832606 -2.623812 C 2.654093 1.385921 -1.976659 H 2.619618 0.608379 -2.788064 H 3.657144 1.797944 -1.963662 H 2.370711 0.957222 -1.002719 Methanol-30water-NPT-pos-1_03899 FINAL SINGLE POINT ENERGY -115.606138833976 Magnitude (Debye) : 1.78332 O 1.658528 2.362130 -2.236321 H 0.928498 1.828099 -2.618301 C 2.650383 1.386525 -1.978786 H 2.593295 0.589427 -2.767956 H 3.659393 1.788966 -1.940203 H 2.388869 0.963586 -0.997810 Methanol-30water-NPT-pos-1_03900 FINAL SINGLE POINT ENERGY -115.606341468626 Magnitude (Debye) : 1.79066 O 1.661946 2.365389 -2.242315 H 0.926800 1.828134 -2.610015 C 2.646255 1.386220 -1.980818 H 2.568886 0.575205 -2.742036 H 3.659131 1.781782 -1.917461 H 2.410557 0.966361 -0.994073 Methanol-30water-NPT-pos-1_03901 FINAL SINGLE POINT ENERGY -115.606397864760 Magnitude (Debye) : 1.79955 O 1.665019 2.368625 -2.248665 H 0.926283 1.833037 -2.599206 C 2.641895 1.385069 -1.982525 H 2.547504 0.565121 -2.712611 H 3.656010 1.776226 -1.897676 H 2.433605 0.965903 -0.990700 Methanol-30water-NPT-pos-1_03902 FINAL SINGLE POINT ENERGY -115.606101699566 Magnitude (Debye) : 1.80652 O 1.667835 2.371900 -2.255308 H 0.925635 1.842121 -2.586833 C 2.637492 1.383231 -1.983631 H 2.529899 0.557358 -2.683039 H 3.650195 1.772254 -1.882877 H 2.455798 0.962832 -0.986912 Methanol-30water-NPT-pos-1_03903 FINAL SINGLE POINT ENERGY -115.605547254466 Magnitude (Debye) : 1.80904 O 1.670543 2.375306 -2.262144 H 0.922664 1.853974 -2.574202 C 2.633196 1.380917 -1.983847 H 2.516402 0.549373 -2.657046 H 3.642420 1.769939 -1.874700 H 2.475088 0.958035 -0.982214 Methanol-30water-NPT-pos-1_03904 FINAL SINGLE POINT ENERGY -115.605216659748 Magnitude (Debye) : 1.80621 O 1.673283 2.378891 -2.269048 H 0.915231 1.867094 -2.562424 C 2.629066 1.378296 -1.982922 H 2.507011 0.538879 -2.637737 H 3.633860 1.769413 -1.874235 H 2.489765 0.952594 -0.976545 Methanol-30water-NPT-pos-1_03905 FINAL SINGLE POINT ENERGY -115.605492747562 Magnitude (Debye) : 1.79862 O 1.676112 2.382613 -2.275909 H 0.902414 1.880646 -2.551945 C 2.625062 1.375423 -1.980721 H 2.501582 0.524993 -2.626647 H 3.625860 1.770746 -1.881942 H 2.498586 0.947660 -0.970263 Methanol-30water-NPT-pos-1_03906 FINAL SINGLE POINT ENERGY -115.606298735198 Magnitude (Debye) : 1.78780 O 1.678975 2.386328 -2.282647 H 0.885215 1.894860 -2.542417 C 2.621073 1.372214 -1.977278 H 2.499976 0.508825 -2.623363 H 3.619552 1.773810 -1.897653 H 2.500868 0.944298 -0.964002 Methanol-30water-NPT-pos-1_03907 FINAL SINGLE POINT ENERGY -115.607289209707 Magnitude (Debye) : 1.77580 O 1.681728 2.389836 -2.289225 H 0.866236 1.910737 -2.533022 C 2.616986 1.368511 -1.972789 H 2.502037 0.493033 -2.625957 H 3.615440 1.778137 -1.920621 H 2.496517 0.943352 -0.958434 Methanol-30water-NPT-pos-1_03908 FINAL SINGLE POINT ENERGY -115.608271782365 Magnitude (Debye) : 1.76478 O 1.684211 2.392949 -2.295628 H 0.848568 1.929330 -2.522955 C 2.612745 1.364190 -1.967568 H 2.507452 0.480691 -2.631846 H 3.613153 1.782851 -1.949568 H 2.485997 0.945335 -0.954012 Methanol-30water-NPT-pos-1_03909 FINAL SINGLE POINT ENERGY -115.609201203590 Magnitude (Debye) : 1.75645 O 1.686321 2.395546 -2.301848 H 0.834615 1.951124 -2.511790 C 2.608381 1.359240 -1.961998 H 2.515624 0.474222 -2.638590 H 3.611507 1.786741 -1.982722 H 2.470214 0.950363 -0.950775 Methanol-30water-NPT-pos-1_03910 FINAL SINGLE POINT ENERGY -115.609979320942 Magnitude (Debye) : 1.75155 O 1.688053 2.397596 -2.307872 H 0.825295 1.975743 -2.499602 C 2.603997 1.353798 -1.956490 H 2.525645 0.474756 -2.644393 H 3.608936 1.788507 -2.017881 H 2.450379 0.958158 -0.948294 Methanol-30water-NPT-pos-1_03911 FINAL SINGLE POINT ENERGY -115.610345842805 Magnitude (Debye) : 1.74954 O 1.689508 2.399162 -2.313680 H 0.819771 2.001974 -2.486901 C 2.599722 1.348118 -1.951436 H 2.536328 0.481892 -2.648344 H 3.604080 1.787069 -2.052547 H 2.427851 0.968130 -0.945792 Methanol-30water-NPT-pos-1_03912 FINAL SINGLE POINT ENERGY -115.610044435366 Magnitude (Debye) : 1.74881 O 1.690868 2.400353 -2.319242 H 0.815766 2.028038 -2.474419 C 2.595642 1.342531 -1.947145 H 2.546297 0.493735 -2.650486 H 3.596299 1.781865 -2.084146 H 2.404017 0.979517 -0.942463 Methanol-30water-NPT-pos-1_03913 FINAL SINGLE POINT ENERGY -115.609088462740 Magnitude (Debye) : 1.74708 O 1.692323 2.401282 -2.324510 H 0.810519 2.052086 -2.462823 C 2.591747 1.337372 -1.943780 H 2.554096 0.507202 -2.651691 H 3.585965 1.773014 -2.110283 H 2.380223 0.991555 -0.937851 Methanol-30water-NPT-pos-1_03914 FINAL SINGLE POINT ENERGY -115.607771751036 Magnitude (Debye) : 1.74208 O 1.693984 2.402012 -2.329438 H 0.802224 2.072786 -2.452451 C 2.587903 1.332925 -1.941347 H 2.558333 0.518654 -2.653305 H 3.574483 1.761317 -2.129006 H 2.357738 1.003581 -0.932121 Methanol-30water-NPT-pos-1_03915 FINAL SINGLE POINT ENERGY -115.606535145317 Magnitude (Debye) : 1.73236 O 1.695822 2.402546 -2.333991 H 0.791165 2.089675 -2.443236 C 2.583878 1.329367 -1.939742 H 2.557848 0.524852 -2.656493 H 3.564030 1.748075 -2.139013 H 2.337716 1.015050 -0.926052 Methanol-30water-NPT-pos-1_03916 FINAL SINGLE POINT ENERGY -115.605767950808 Magnitude (Debye) : 1.71799 O 1.697688 2.402850 -2.338158 H 0.779661 2.103033 -2.434857 C 2.579403 1.326725 -1.938853 H 2.551870 0.523988 -2.661495 H 3.556998 1.734730 -2.139720 H 2.321109 1.025478 -0.920754 Methanol-30water-NPT-pos-1_03917 FINAL SINGLE POINT ENERGY -115.605743272298 Magnitude (Debye) : 1.70080 O 1.699393 2.402892 -2.341948 H 0.770844 2.113445 -2.426988 C 2.574257 1.324890 -1.938643 H 2.540147 0.516243 -2.667235 H 3.555199 1.722415 -2.131201 H 2.308544 1.034383 -0.917258 Methanol-30water-NPT-pos-1_03918 FINAL SINGLE POINT ENERGY -115.606471436198 Magnitude (Debye) : 1.68397 O 1.700809 2.402673 -2.345381 H 0.767165 2.121378 -2.419479 C 2.568344 1.323667 -1.939173 H 2.523004 0.503549 -2.671616 H 3.559101 1.711582 -2.114034 H 2.300226 1.041262 -0.916155 Methanol-30water-NPT-pos-1_03919 FINAL SINGLE POINT ENERGY -115.607701266320 Magnitude (Debye) : 1.67097 O 1.701921 2.402247 -2.348486 H 0.769389 2.126967 -2.412407 C 2.561730 1.322857 -1.940561 H 2.501312 0.488755 -2.672309 H 3.567472 1.701900 -2.089197 H 2.295888 1.045624 -0.917419 Methanol-30water-NPT-pos-1_03920 FINAL SINGLE POINT ENERGY -115.608990504152 Magnitude (Debye) : 1.66450 O 1.702842 2.401709 -2.351289 H 0.776274 2.129964 -2.406047 C 2.554628 1.322301 -1.942903 H 2.476352 0.474682 -2.667559 H 3.577694 1.692483 -2.058074 H 2.294823 1.047053 -0.920422 Methanol-30water-NPT-pos-1_03921 FINAL SINGLE POINT ENERGY -115.609972340312 Magnitude (Debye) : 1.66560 O 1.703782 2.401183 -2.353813 H 0.784931 2.129840 -2.400772 C 2.547318 1.321897 -1.946201 H 2.449616 0.463426 -2.656682 H 3.586583 1.682289 -2.022500 H 2.295976 1.045284 -0.924159 Methanol-30water-NPT-pos-1_03922 FINAL SINGLE POINT ENERGY -115.610504330567 Magnitude (Debye) : 1.67350 O 1.704959 2.400781 -2.356060 H 0.791935 2.126040 -2.396949 C 2.540065 1.321575 -1.950303 H 2.422597 0.455953 -2.640251 H 3.591311 1.670504 -1.984721 H 2.298075 1.040296 -0.927588 Methanol-30water-NPT-pos-1_03923 FINAL SINGLE POINT ENERGY -115.610558582536 Magnitude (Debye) : 1.68588 O 1.706494 2.400574 -2.358017 H 0.794959 2.118393 -2.394836 C 2.533053 1.321285 -1.954890 H 2.396602 0.451960 -2.620026 H 3.590107 1.656779 -1.947243 H 2.299774 1.032383 -0.929983 Methanol-30water-NPT-pos-1_03924 FINAL SINGLE POINT ENERGY -115.610003477195 Magnitude (Debye) : 1.69958 O 1.708332 2.400573 -2.359663 H 0.794047 2.107471 -2.394553 C 2.526359 1.320984 -1.959504 H 2.372636 0.449990 -2.598683 H 3.582657 1.641309 -1.912588 H 2.299787 1.022173 -0.931151 Methanol-30water-NPT-pos-1_03925 FINAL SINGLE POINT ENERGY -115.608800494511 Magnitude (Debye) : 1.71146 O 1.710263 2.400737 -2.360983 H 0.791507 2.094602 -2.396122 C 2.519960 1.320617 -1.963629 H 2.351363 0.447890 -2.579314 H 3.570198 1.624792 -1.883022 H 2.296983 1.010579 -0.931428 Methanol-30water-NPT-pos-1_03926 FINAL SINGLE POINT ENERGY -115.607303347862 Magnitude (Debye) : 1.71934 O 1.712018 2.401009 -2.361976 H 0.790523 2.081502 -2.399532 C 2.513753 1.320083 -1.966793 H 2.333192 0.443621 -2.564732 H 3.555299 1.608285 -1.860310 H 2.290477 0.998674 -0.931496 Methanol-30water-NPT-pos-1_03927 FINAL SINGLE POINT ENERGY -115.606117954873 Magnitude (Debye) : 1.72261 O 1.713380 2.401349 -2.362664 H 0.793561 2.069765 -2.404790 C 2.507577 1.319209 -1.968665 H 2.318460 0.436213 -2.556764 H 3.541297 1.592971 -1.845559 H 2.279709 0.987527 -0.932134 Methanol-30water-NPT-pos-1_03928 FINAL SINGLE POINT ENERGY -115.605708138132 Magnitude (Debye) : 1.72229 O 1.714252 2.401753 -2.363084 H 0.801336 2.060466 -2.411951 C 2.501272 1.317736 -1.969102 H 2.307576 0.426315 -2.555886 H 3.531363 1.579859 -1.839207 H 2.264525 0.978055 -0.934012 Methanol-30water-NPT-pos-1_03929 FINAL SINGLE POINT ENERGY -115.606087228459 Magnitude (Debye) : 1.72079 O 1.714680 2.402255 -2.363278 H 0.812501 2.053954 -2.421158 C 2.494745 1.315382 -1.968137 H 2.301012 0.415979 -2.561366 H 3.527399 1.569497 -1.841141 H 2.245215 0.970901 -0.937522 Methanol-30water-NPT-pos-1_03930 FINAL SINGLE POINT ENERGY -115.606952542947 Magnitude (Debye) : 1.72125 O 1.714829 2.402916 -2.363285 H 0.824030 2.049862 -2.432650 C 2.488037 1.311921 -1.965927 H 2.299126 0.407835 -2.571747 H 3.529244 1.561817 -1.850831 H 2.222495 0.966341 -0.942671 Methanol-30water-NPT-pos-1_03931 FINAL SINGLE POINT ENERGY -115.607958818725 Magnitude (Debye) : 1.72643 O 1.714907 2.403789 -2.363123 H 0.832347 2.047427 -2.446741 C 2.481313 1.307249 -1.962704 H 2.301964 0.404187 -2.585357 H 3.534717 1.556209 -1.867359 H 2.197407 0.964245 -0.949005 Methanol-30water-NPT-pos-1_03932 FINAL SINGLE POINT ENERGY -115.608888947107 Magnitude (Debye) : 1.73737 O 1.715058 2.404872 -2.362787 H 0.834980 2.046076 -2.463698 C 2.474808 1.301406 -1.958748 H 2.309130 0.406391 -2.600691 H 3.540480 1.551773 -1.889349 H 2.171172 0.964076 -0.955650 Methanol-30water-NPT-pos-1_03933 FINAL SINGLE POINT ENERGY -115.609527828767 Magnitude (Debye) : 1.75272 O 1.715276 2.406084 -2.362262 H 0.831916 2.045968 -2.483551 C 2.468737 1.294562 -1.954358 H 2.319770 0.414584 -2.616636 H 3.543235 1.547629 -1.914934 H 2.145053 0.964978 -0.961472 Methanol-30water-NPT-pos-1_03934 FINAL SINGLE POINT ENERGY -115.609655253630 Magnitude (Debye) : 1.76908 O 1.715406 2.407280 -2.361539 H 0.825602 2.048008 -2.505946 C 2.463238 1.286983 -1.949826 H 2.332633 0.427686 -2.632592 H 3.540696 1.543165 -1.941851 H 2.120266 0.965934 -0.965398 Methanol-30water-NPT-pos-1_03935 FINAL SINGLE POINT ENERGY -115.609227036862 Magnitude (Debye) : 1.78237 O 1.715235 2.408298 -2.360625 H 0.819610 2.053327 -2.530189 C 2.458343 1.278991 -1.945405 H 2.346199 0.443635 -2.648477 H 3.532159 1.538178 -1.967650 H 2.097969 0.965955 -0.966771 Methanol-30water-NPT-pos-1_03936 FINAL SINGLE POINT ENERGY -115.608431982612 Magnitude (Debye) : 1.78933 O 1.714588 2.409020 -2.359540 H 0.817023 2.062646 -2.555446 C 2.453967 1.270907 -1.941281 H 2.358849 0.459837 -2.664563 H 3.518646 1.532911 -1.989957 H 2.079255 0.964237 -0.965603 Methanol-30water-NPT-pos-1_03937 FINAL SINGLE POINT ENERGY -115.607534978609 Magnitude (Debye) : 1.78848 O 1.713400 2.409393 -2.358304 H 0.819337 2.075899 -2.581010 C 2.449922 1.263003 -1.937592 H 2.369065 0.473794 -2.681140 H 3.502679 1.527990 -2.006727 H 2.065114 0.960232 -0.962580 Methanol-30water-NPT-pos-1_03938 FINAL SINGLE POINT ENERGY -115.606771362507 Magnitude (Debye) : 1.78039 O 1.711743 2.409437 -2.356914 H 0.826087 2.092174 -2.606544 C 2.445957 1.255468 -1.934455 H 2.375626 0.483723 -2.698079 H 3.487651 1.524237 -2.016433 H 2.056315 0.953639 -0.958807 Methanol-30water-NPT-pos-1_03939 FINAL SINGLE POINT ENERGY -115.606337929778 Magnitude (Debye) : 1.76729 O 1.709805 2.409218 -2.355335 H 0.835084 2.109917 -2.632216 C 2.441827 1.248397 -1.932011 H 2.377761 0.488932 -2.714535 H 3.476788 1.522367 -2.018155 H 2.053260 0.944343 -0.955432 Methanol-30water-NPT-pos-1_03940 FINAL SINGLE POINT ENERGY -115.606389335215 Magnitude (Debye) : 1.75238 O 1.707827 2.408807 -2.353493 H 0.843342 2.127338 -2.658609 C 2.437382 1.241829 -1.930433 H 2.375230 0.489784 -2.728998 H 3.471975 1.522652 -2.011550 H 2.055850 0.932364 -0.953299 Methanol-30water-NPT-pos-1_03941 FINAL SINGLE POINT ENERGY -115.606933103485 Magnitude (Debye) : 1.73889 O 1.706009 2.408243 -2.351293 H 0.848558 2.142946 -2.686295 C 2.432615 1.235786 -1.929903 H 2.368318 0.487322 -2.739690 H 3.472983 1.524695 -1.996805 H 2.063454 0.917818 -0.952758 Methanol-30water-NPT-pos-1_03942 FINAL SINGLE POINT ENERGY -115.607697067030 Magnitude (Debye) : 1.72905 O 1.704411 2.407501 -2.348661 H 0.850464 2.155936 -2.715233 C 2.427655 1.230308 -1.930564 H 2.357753 0.482789 -2.745110 H 3.477597 1.527486 -1.974642 H 2.074954 0.900926 -0.953665 Methanol-30water-NPT-pos-1_03943 FINAL SINGLE POINT ENERGY -115.608309695899 Magnitude (Debye) : 1.72344 O 1.702946 2.406511 -2.345574 H 0.851028 2.166181 -2.744448 C 2.422714 1.225455 -1.932458 H 2.344568 0.477208 -2.744514 H 3.482545 1.529711 -1.946365 H 2.088890 0.882045 -0.955567 Methanol-30water-NPT-pos-1_03944 FINAL SINGLE POINT ENERGY -115.608614962225 Magnitude (Debye) : 1.72100 O 1.701445 2.405196 -2.342062 H 0.853324 2.173883 -2.772300 C 2.418009 1.221294 -1.935492 H 2.329944 0.471118 -2.738195 H 3.484661 1.530129 -1.913834 H 2.103633 0.861720 -0.957981 Methanol-30water-NPT-pos-1_03945 FINAL SINGLE POINT ENERGY -115.608692118422 Magnitude (Debye) : 1.71965 O 1.699750 2.403507 -2.338186 H 0.860007 2.179193 -2.797120 C 2.413712 1.217875 -1.939421 H 2.315051 0.464489 -2.727514 H 3.481775 1.527884 -1.879332 H 2.117532 0.840724 -0.960657 Methanol-30water-NPT-pos-1_03946 FINAL SINGLE POINT ENERGY -115.608630002724 Magnitude (Debye) : 1.71754 O 1.697784 2.401449 -2.334002 H 0.872250 2.182017 -2.817846 C 2.409918 1.215215 -1.943886 H 2.300944 0.456822 -2.714664 H 3.473202 1.522661 -1.845308 H 2.129025 0.820044 -0.963689 Methanol-30water-NPT-pos-1_03947 FINAL SINGLE POINT ENERGY -115.608406261896 Magnitude (Debye) : 1.71412 O 1.695578 2.399077 -2.329541 H 0.889382 2.181992 -2.834439 C 2.406635 1.213274 -1.948476 H 2.288506 0.447478 -2.702177 H 3.459876 1.514722 -1.814091 H 2.136692 0.800786 -0.967440 Methanol-30water-NPT-pos-1_03948 FINAL SINGLE POINT ENERGY -115.607945589647 Magnitude (Debye) : 1.71043 O 1.693260 2.396481 -2.324791 H 0.909120 2.178569 -2.847970 C 2.403781 1.211931 -1.952814 H 2.278462 0.436152 -2.692271 H 3.444174 1.504828 -1.787597 H 2.139308 0.784027 -0.972341 Methanol-30water-NPT-pos-1_03949 FINAL SINGLE POINT ENERGY -115.607352285425 Magnitude (Debye) : 1.70866 O 1.691000 2.393760 -2.319714 H 0.928360 2.171198 -2.860286 C 2.401194 1.210978 -1.956627 H 2.271420 0.423314 -2.686298 H 3.429415 1.494046 -1.767130 H 2.135915 0.770648 -0.978689 Methanol-30water-NPT-pos-1_03950 FINAL SINGLE POINT ENERGY -115.606931962878 Magnitude (Debye) : 1.71120 O 1.688934 2.390986 -2.314280 H 0.944445 2.159601 -2.873163 C 2.398675 1.210138 -1.959771 H 2.267893 0.410327 -2.684559 H 3.418990 1.483463 -1.753337 H 2.125923 0.761223 -0.986524 Methanol-30water-NPT-pos-1_03951 FINAL SINGLE POINT ENERGY -115.606921290971 Magnitude (Debye) : 1.71972 O 1.687082 2.388180 -2.308526 H 0.956397 2.144086 -2.887280 C 2.396061 1.209123 -1.962199 H 2.268251 0.399147 -2.686537 H 3.415247 1.473859 -1.746343 H 2.109228 0.755969 -0.995611 Methanol-30water-NPT-pos-1_03952 FINAL SINGLE POINT ENERGY -115.607238388829 Magnitude (Debye) : 1.73458 O 1.685335 2.385308 -2.302586 H 0.965259 2.125685 -2.901711 C 2.393307 1.207698 -1.963912 H 2.272633 0.391759 -2.691351 H 3.418600 1.465479 -1.745958 H 2.086291 0.754743 -1.005498 Methanol-30water-NPT-pos-1_03953 FINAL SINGLE POINT ENERGY -115.607618105582 Magnitude (Debye) : 1.75465 O 1.683506 2.382301 -2.296668 H 0.973239 2.105960 -2.914381 C 2.390508 1.205727 -1.964916 H 2.280863 0.389639 -2.698179 H 3.427361 1.458040 -1.751784 H 2.058155 0.757079 -1.015622 Methanol-30water-NPT-pos-1_03954 FINAL SINGLE POINT ENERGY -115.607916604323 Magnitude (Debye) : 1.77745 O 1.681415 2.379096 -2.290996 H 0.982409 2.086608 -2.923095 C 2.387869 1.203182 -1.965208 H 2.292412 0.393408 -2.706522 H 3.438436 1.450958 -1.763134 H 2.026381 0.762224 -1.025435 Methanol-30water-NPT-pos-1_03955 FINAL SINGLE POINT ENERGY -115.608083986763 Magnitude (Debye) : 1.79984 O 1.678960 2.375668 -2.285753 H 0.993741 2.069057 -2.926475 C 2.385626 1.200126 -1.964783 H 2.306426 0.402732 -2.716297 H 3.448444 1.443664 -1.778905 H 1.992919 0.769198 -1.034522 Methanol-30water-NPT-pos-1_03956 FINAL SINGLE POINT ENERGY -115.608041675237 Magnitude (Debye) : 1.81901 O 1.676134 2.372051 -2.281050 H 1.006717 2.054192 -2.924508 C 2.383977 1.196678 -1.963644 H 2.321802 0.416439 -2.727789 H 3.454717 1.435848 -1.797522 H 1.959944 0.776852 -1.042678 Methanol-30water-NPT-pos-1_03957 FINAL SINGLE POINT ENERGY -115.607621381283 Magnitude (Debye) : 1.83322 O 1.673034 2.368335 -2.276899 H 1.019418 2.042222 -2.918656 C 2.383021 1.192978 -1.961813 H 2.337294 0.432829 -2.741436 H 3.455927 1.427578 -1.817010 H 1.929667 0.783936 -1.049917 Methanol-30water-NPT-pos-1_03958 FINAL SINGLE POINT ENERGY -115.606742187333 Magnitude (Debye) : 1.84213 O 1.669824 2.364648 -2.273231 H 1.029028 2.032746 -2.911476 C 2.382733 1.189148 -1.959360 H 2.351645 0.450120 -2.757504 H 3.452313 1.419302 -1.835170 H 1.904134 0.789158 -1.056396 Methanol-30water-NPT-pos-1_03959 FINAL SINGLE POINT ENERGY -115.605605375912 Magnitude (Debye) : 1.84641 O 1.666674 2.361116 -2.269930 H 1.032784 2.025112 -2.905693 C 2.382963 1.185265 -1.956418 H 2.363709 0.466876 -2.775725 H 3.445567 1.411766 -1.849812 H 1.885012 0.791264 -1.062277 Methanol-30water-NPT-pos-1_03960 FINAL SINGLE POINT ENERGY -115.604578321808 Magnitude (Debye) : 1.84710 O 1.663685 2.357810 -2.266909 H 1.029174 2.018986 -2.902903 C 2.383471 1.181352 -1.953204 H 2.372578 0.482256 -2.795093 H 3.438334 1.405855 -1.859015 H 1.873414 0.789115 -1.067589 Methanol-30water-NPT-pos-1_03961 FINAL SINGLE POINT ENERGY -115.603926816543 Magnitude (Debye) : 1.84507 O 1.660835 2.354720 -2.264155 H 1.018735 2.014764 -2.902722 C 2.384001 1.177400 -1.949995 H 2.377693 0.495986 -2.813939 H 3.433348 1.402366 -1.861361 H 1.869773 0.781792 -1.072144 Methanol-30water-NPT-pos-1_03962 FINAL SINGLE POINT ENERGY -115.603802946902 Magnitude (Debye) : 1.84092 O 1.657997 2.351767 -2.261725 H 1.003786 2.013410 -2.903068 C 2.384367 1.173405 -1.947099 H 2.378929 0.508120 -2.830302 H 3.432377 1.401783 -1.856117 H 1.873847 0.768700 -1.075554 Methanol-30water-NPT-pos-1_03963 FINAL SINGLE POINT ENERGY -115.604320974370 Magnitude (Debye) : 1.83495 O 1.655013 2.348843 -2.259680 H 0.987321 2.015870 -2.901328 C 2.384526 1.169404 -1.944788 H 2.376622 0.518753 -2.842405 H 3.435438 1.404109 -1.843317 H 1.884841 0.749688 -1.077381 Methanol-30water-NPT-pos-1_03964 FINAL SINGLE POINT ENERGY -115.605448467764 Magnitude (Debye) : 1.82718 O 1.651763 2.345865 -2.258030 H 0.971849 2.022520 -2.895553 C 2.384580 1.165480 -1.943246 H 2.371534 0.527786 -2.849112 H 3.440769 1.408876 -1.823751 H 1.901621 0.725158 -1.077376 Methanol-30water-NPT-pos-1_03965 FINAL SINGLE POINT ENERGY -115.606895518289 Magnitude (Debye) : 1.81729 O 1.648216 2.342797 -2.256702 H 0.958647 2.032915 -2.885149 C 2.384712 1.161749 -1.942520 H 2.364736 0.534806 -2.850219 H 3.445569 1.415315 -1.798855 H 1.922943 0.696138 -1.075728 Methanol-30water-NPT-pos-1_03966 FINAL SINGLE POINT ENERGY -115.608170864442 Magnitude (Debye) : 1.80492 O 1.644442 2.339656 -2.255534 H 0.947469 2.045839 -2.871055 C 2.385108 1.158331 -1.942504 H 2.357475 0.539076 -2.846553 H 3.447032 1.422598 -1.770529 H 1.947586 0.664274 -1.073174 Methanol-30water-NPT-pos-1_03967 FINAL SINGLE POINT ENERGY -115.608867164866 Magnitude (Debye) : 1.79000 O 1.640595 2.336491 -2.254298 H 0.936723 2.059549 -2.855426 C 2.385883 1.155320 -1.942963 H 2.351028 0.539663 -2.839795 H 3.443216 1.430057 -1.740887 H 1.974333 0.631664 -1.070866 Methanol-30water-NPT-pos-1_03968 FINAL SINGLE POINT ENERGY -115.608913185373 Magnitude (Debye) : 1.77311 O 1.636860 2.333351 -2.252748 H 0.924200 2.072216 -2.840831 C 2.387058 1.152760 -1.943600 H 2.346588 0.535714 -2.832026 H 3.433541 1.437326 -1.712000 H 2.001869 0.600555 -1.070032 Methanol-30water-NPT-pos-1_03969 FINAL SINGLE POINT ENERGY -115.608502259471 Magnitude (Debye) : 1.75545 O 1.633368 2.330249 -2.250689 H 0.908334 2.082442 -2.829092 C 2.388543 1.150632 -1.944148 H 2.345199 0.526853 -2.825083 H 3.418938 1.444416 -1.685655 H 2.028679 0.572983 -1.071592 Methanol-30water-NPT-pos-1_03970 FINAL SINGLE POINT ENERGY -115.607769896695 Magnitude (Debye) : 1.73853 O 1.630122 2.327141 -2.248043 H 0.889363 2.089602 -2.820404 C 2.390165 1.148845 -1.944458 H 2.347723 0.513538 -2.819965 H 3.401698 1.451714 -1.663171 H 2.053048 0.550462 -1.075863 Methanol-30water-NPT-pos-1_03971 FINAL SINGLE POINT ENERGY -115.606792296322 Magnitude (Debye) : 1.72384 O 1.626991 2.323936 -2.244846 H 0.869447 2.093764 -2.813373 C 2.391701 1.147249 -1.944529 H 2.354812 0.497179 -2.816605 H 3.384994 1.459887 -1.645325 H 2.073175 0.533797 -1.082453 Methanol-30water-NPT-pos-1_03972 FINAL SINGLE POINT ENERGY -115.605875851378 Magnitude (Debye) : 1.71258 O 1.623778 2.320521 -2.241204 H 0.851641 2.095310 -2.805938 C 2.392947 1.145682 -1.944492 H 2.366848 0.479901 -2.814134 H 3.372058 1.469645 -1.632417 H 2.087364 0.523060 -1.090326 Methanol-30water-NPT-pos-1_03973 FINAL SINGLE POINT ENERGY -115.605525711694 Magnitude (Debye) : 1.70535 O 1.620316 2.316803 -2.237229 H 0.838543 2.094573 -2.796425 C 2.393802 1.144027 -1.944527 H 2.383881 0.464051 -2.811437 H 3.365149 1.481398 -1.624499 H 2.094278 0.517729 -1.098033 Methanol-30water-NPT-pos-1_03974 FINAL SINGLE POINT ENERGY -115.606058962292 Magnitude (Debye) : 1.70216 O 1.616529 2.312726 -2.233001 H 0.831351 2.091652 -2.784215 C 2.394315 1.142262 -1.944784 H 2.405590 0.451680 -2.807674 H 3.364768 1.494942 -1.621595 H 2.093163 0.516959 -1.104072 Methanol-30water-NPT-pos-1_03975 FINAL SINGLE POINT ENERGY -115.607258990097 Magnitude (Debye) : 1.70244 O 1.612461 2.308276 -2.228556 H 0.829469 2.086380 -2.769963 C 2.394684 1.140468 -1.945317 H 2.431280 0.444148 -2.802598 H 3.369557 1.509364 -1.623746 H 2.084027 0.519904 -1.107311 Methanol-30water-NPT-pos-1_03976 FINAL SINGLE POINT ENERGY -115.608581909987 Magnitude (Debye) : 1.70522 O 1.608261 2.303477 -2.223877 H 0.830649 2.078378 -2.755432 C 2.395171 1.138801 -1.946061 H 2.459940 0.441926 -2.796626 H 3.376952 1.523252 -1.630827 H 2.067709 0.525970 -1.107366 Methanol-30water-NPT-pos-1_03977 FINAL SINGLE POINT ENERGY -115.609585109349 Magnitude (Debye) : 1.70941 O 1.604129 2.298372 -2.218926 H 0.831750 2.067198 -2.742926 C 2.396010 1.137437 -1.946835 H 2.490322 0.444593 -2.790730 H 3.384165 1.535103 -1.642285 H 2.045834 0.534894 -1.104755 Methanol-30water-NPT-pos-1_03978 FINAL SINGLE POINT ENERGY -115.610102430100 Magnitude (Debye) : 1.71389 O 1.600223 2.293005 -2.213694 H 0.830114 2.052603 -2.734358 C 2.397337 1.136531 -1.947392 H 2.521045 0.451033 -2.786189 H 3.389038 1.543731 -1.656993 H 2.020637 0.546583 -1.100765 Methanol-30water-NPT-pos-1_03979 FINAL SINGLE POINT ENERGY -115.610068451996 Magnitude (Debye) : 1.71755 O 1.596570 2.287392 -2.208245 H 0.824969 2.034899 -2.730312 C 2.399157 1.136185 -1.947485 H 2.550663 0.459792 -2.784229 H 3.390553 1.548556 -1.673265 H 1.994688 0.560825 -1.097034 Methanol-30water-NPT-pos-1_03980 FINAL SINGLE POINT ENERGY -115.609392812024 Magnitude (Debye) : 1.71941 O 1.593042 2.281521 -2.202737 H 0.817826 2.015080 -2.729779 C 2.401360 1.136425 -1.946936 H 2.577709 0.469509 -2.785623 H 3.389014 1.549733 -1.689009 H 1.970553 0.576998 -1.095058 Methanol-30water-NPT-pos-1_03981 FINAL SINGLE POINT ENERGY -115.608195312534 Magnitude (Debye) : 1.71894 O 1.589417 2.275372 -2.197381 H 0.811546 1.994603 -2.730772 C 2.403768 1.137201 -1.945695 H 2.600721 0.479268 -2.790399 H 3.385902 1.548099 -1.701979 H 1.950471 0.593920 -1.095771 Methanol-30water-NPT-pos-1_03982 FINAL SINGLE POINT ENERGY -115.606908127574 Magnitude (Debye) : 1.71652 O 1.585486 2.268947 -2.192385 H 0.808863 1.974951 -2.731308 C 2.406196 1.138409 -1.943854 H 2.618328 0.488728 -2.797805 H 3.383417 1.544944 -1.710089 H 1.936085 0.609852 -1.099282 Methanol-30water-NPT-pos-1_03983 FINAL SINGLE POINT ENERGY -115.606079041727 Magnitude (Debye) : 1.71336 O 1.581126 2.262298 -2.187906 H 0.811269 1.957233 -2.730191 C 2.408529 1.139933 -1.941616 H 2.629414 0.498009 -2.806535 H 3.383674 1.541616 -1.711754 H 1.928287 0.622662 -1.104836 Methanol-30water-NPT-pos-1_03984 FINAL SINGLE POINT ENERGY -115.605992443866 Magnitude (Debye) : 1.71105 O 1.576338 2.255532 -2.184023 H 0.818519 1.941938 -2.727399 C 2.410775 1.141695 -1.939233 H 2.633318 0.507453 -2.815110 H 3.387797 1.539074 -1.706179 H 1.927194 0.630107 -1.110978 Methanol-30water-NPT-pos-1_03985 FINAL SINGLE POINT ENERGY -115.606539338578 Magnitude (Debye) : 1.71090 O 1.571241 2.248801 -2.180720 H 0.828663 1.928852 -2.724138 C 2.413074 1.143673 -1.936929 H 2.629992 0.517364 -2.822251 H 3.395336 1.537612 -1.693508 H 1.932311 0.630221 -1.115975 Methanol-30water-NPT-pos-1_03986 FINAL SINGLE POINT ENERGY -115.607424997205 Magnitude (Debye) : 1.71334 O 1.566035 2.242272 -2.177893 H 0.838618 1.917172 -2.722509 C 2.415642 1.145886 -1.934821 H 2.620067 0.527815 -2.827160 H 3.404385 1.536897 -1.674774 H 1.942861 0.621766 -1.118431 Methanol-30water-NPT-pos-1_03987 FINAL SINGLE POINT ENERGY -115.608402108648 Magnitude (Debye) : 1.71776 O 1.560915 2.236091 -2.175391 H 0.845322 1.905913 -2.724714 C 2.418674 1.148342 -1.932875 H 2.604801 0.538552 -2.829677 H 3.412322 1.536273 -1.651669 H 1.958131 0.604645 -1.117893 Methanol-30water-NPT-pos-1_03988 FINAL SINGLE POINT ENERGY -115.609216696751 Magnitude (Debye) : 1.72264 O 1.555985 2.230334 -2.173082 H 0.847193 1.894523 -2.731948 C 2.422254 1.150992 -1.930900 H 2.585942 0.548993 -2.830291 H 3.416720 1.535141 -1.626230 H 1.977649 0.580082 -1.115124 Methanol-30water-NPT-pos-1_03989 FINAL SINGLE POINT ENERGY -115.609490080165 Magnitude (Debye) : 1.72611 O 1.551194 2.224984 -2.170904 H 0.844958 1.883324 -2.743644 C 2.426334 1.153710 -1.928605 H 2.565520 0.558368 -2.829949 H 3.416061 1.533243 -1.600511 H 2.001055 0.550429 -1.111843 Methanol-30water-NPT-pos-1_03990 FINAL SINGLE POINT ENERGY -115.609004427496 Magnitude (Debye) : 1.72677 O 1.546376 2.219951 -2.168869 H 0.841160 1.873381 -2.757690 C 2.430747 1.156297 -1.925706 H 2.545634 0.565964 -2.829708 H 3.410133 1.530815 -1.576301 H 2.027813 0.518661 -1.110080 Methanol-30water-NPT-pos-1_03991 FINAL SINGLE POINT ENERGY -115.607935133403 Magnitude (Debye) : 1.72446 O 1.541341 2.215118 -2.167016 H 0.838802 1.865938 -2.771430 C 2.435261 1.158505 -1.922026 H 2.528270 0.571410 -2.830299 H 3.400118 1.528612 -1.554915 H 2.056974 0.487751 -1.111499 Methanol-30water-NPT-pos-1_03992 FINAL SINGLE POINT ENERGY -115.606736902991 Magnitude (Debye) : 1.72044 O 1.535956 2.210390 -2.165365 H 0.840104 1.861862 -2.782728 C 2.439618 1.160075 -1.917569 H 2.515188 0.574871 -2.831840 H 3.388390 1.527823 -1.537083 H 2.087117 0.460138 -1.116948 Methanol-30water-NPT-pos-1_03993 FINAL SINGLE POINT ENERGY -115.605813353599 Magnitude (Debye) : 1.71698 O 1.530197 2.205723 -2.163889 H 0.845832 1.861336 -2.790649 C 2.443585 1.160780 -1.912521 H 2.507860 0.577035 -2.833831 H 3.377952 1.529846 -1.523007 H 2.116451 0.437382 -1.126265 Methanol-30water-NPT-pos-1_03994 FINAL SINGLE POINT ENERGY -115.605324750360 Magnitude (Debye) : 1.71643 O 1.524156 2.201124 -2.162497 H 0.855119 1.863781 -2.795737 C 2.447016 1.160483 -1.907194 H 2.507425 0.578902 -2.835431 H 3.371538 1.535924 -1.512605 H 2.143013 0.420008 -1.138317 Methanol-30water-NPT-pos-1_03995 FINAL SINGLE POINT ENERGY -115.605236687805 Magnitude (Debye) : 1.72040 O 1.518021 2.196637 -2.161033 H 0.865700 1.867954 -2.799917 C 2.449896 1.159183 -1.901935 H 2.514625 0.581491 -2.835839 H 3.370596 1.546704 -1.505849 H 2.164916 0.407558 -1.151188 Methanol-30water-NPT-pos-1_03996 FINAL SINGLE POINT ENERGY -115.605455547834 Magnitude (Debye) : 1.72921 O 1.512024 2.192309 -2.159308 H 0.874656 1.872294 -2.805869 C 2.452361 1.157038 -1.897038 H 2.529751 0.585585 -2.834604 H 3.374685 1.561927 -1.502976 H 2.180605 0.398850 -1.162541 Methanol-30water-NPT-pos-1_03997 FINAL SINGLE POINT ENERGY -115.605979486559 Magnitude (Debye) : 1.74168 O 1.506361 2.188148 -2.157170 H 0.879685 1.875513 -2.815787 C 2.454650 1.154328 -1.892697 H 2.552600 0.591569 -2.831753 H 3.381676 1.580415 -1.504362 H 2.189088 0.392456 -1.170148 Methanol-30water-NPT-pos-1_03998 FINAL SINGLE POINT ENERGY -115.606717761224 Magnitude (Debye) : 1.75547 O 1.501110 2.184081 -2.154582 H 0.880313 1.877187 -2.830022 C 2.457018 1.151384 -1.888984 H 2.582483 0.599389 -2.827745 H 3.388610 1.600398 -1.510154 H 2.190125 0.387315 -1.172512 Methanol-30water-NPT-pos-1_03999 FINAL SINGLE POINT ENERGY -115.607393733214 Magnitude (Debye) : 1.76759 O 1.496228 2.179963 -2.151660 H 0.878108 1.877851 -2.846666 C 2.459647 1.148498 -1.885865 H 2.618267 0.608615 -2.823275 H 3.392717 1.619994 -1.519905 H 2.184293 0.383231 -1.169365 Methanol-30water-NPT-pos-1_04000 FINAL SINGLE POINT ENERGY -115.607801243492 Magnitude (Debye) : 1.77511 O 1.491609 2.175620 -2.148623 H 0.875733 1.878535 -2.862465 C 2.462602 1.145871 -1.883239 H 2.658439 0.618594 -2.818986 H 3.392186 1.637666 -1.532425 H 2.172933 0.380953 -1.161761 Methanol-30water-NPT-pos-1_04001 FINAL SINGLE POINT ENERGY -115.607975726830 Magnitude (Debye) : 1.77612 O 1.487170 2.170908 -2.145717 H 0.875672 1.880159 -2.874273 C 2.465834 1.143605 -1.881004 H 2.701175 0.628646 -2.815209 H 3.386561 1.652547 -1.545826 H 2.157930 0.381773 -1.151706 Methanol-30water-NPT-pos-1_04002 FINAL SINGLE POINT ENERGY -115.608040407524 Magnitude (Debye) : 1.77030 O 1.482902 2.165751 -2.143143 H 0.879355 1.883149 -2.880205 C 2.469212 1.141727 -1.879111 H 2.744416 0.638201 -2.811815 H 3.376796 1.664597 -1.557727 H 2.141397 0.386890 -1.141513 Methanol-30water-NPT-pos-1_04003 FINAL SINGLE POINT ENERGY -115.607992137920 Magnitude (Debye) : 1.75911 O 1.478887 2.160150 -2.141013 H 0.886734 1.887281 -2.880256 C 2.472559 1.140224 -1.877587 H 2.785975 0.646861 -2.808271 H 3.364970 1.674540 -1.565555 H 2.125350 0.396846 -1.133185 Methanol-30water-NPT-pos-1_04004 FINAL SINGLE POINT ENERGY -115.607766249880 Magnitude (Debye) : 1.74529 O 1.475286 2.154173 -2.139326 H 0.896233 1.891681 -2.876446 C 2.475715 1.139084 -1.876514 H 2.823731 0.654369 -2.803861 H 3.353647 1.683550 -1.566924 H 2.111426 0.411221 -1.127971 Methanol-30water-NPT-pos-1_04005 FINAL SINGLE POINT ENERGY -115.607400457075 Magnitude (Debye) : 1.73199 O 1.472314 2.147939 -2.137978 H 0.905139 1.894998 -2.872366 C 2.478588 1.138343 -1.875988 H 2.855859 0.660551 -2.797979 H 3.344970 1.692695 -1.560060 H 2.100698 0.428570 -1.126147 Methanol-30water-NPT-pos-1_04006 FINAL SINGLE POINT ENERGY -115.607132430766 Magnitude (Debye) : 1.72162 O 1.470170 2.141573 -2.136836 H 0.910632 1.895852 -2.871862 C 2.481203 1.138124 -1.876063 H 2.881064 0.665260 -2.790370 H 3.339786 1.702335 -1.544193 H 2.093596 0.446579 -1.127005 Methanol-30water-NPT-pos-1_04007 FINAL SINGLE POINT ENERGY -115.607110514694 Magnitude (Debye) : 1.71498 O 1.468946 2.135168 -2.135839 H 0.911270 1.893449 -2.877071 C 2.483696 1.138635 -1.876701 H 2.898746 0.668353 -2.781276 H 3.337313 1.711831 -1.519757 H 2.089961 0.462434 -1.129112 Methanol-30water-NPT-pos-1_04008 FINAL SINGLE POINT ENERGY -115.607106283410 Magnitude (Debye) : 1.71100 O 1.468568 2.128754 -2.135092 H 0.907930 1.887958 -2.887093 C 2.486257 1.140120 -1.877743 H 2.909079 0.669667 -2.771481 H 3.335565 1.719770 -1.488325 H 2.089274 0.473403 -1.130840 Methanol-30water-NPT-pos-1_04009 FINAL SINGLE POINT ENERGY -115.606929800061 Magnitude (Debye) : 1.70697 O 1.468839 2.122319 -2.134827 H 0.903334 1.880298 -2.898555 C 2.489041 1.142765 -1.878899 H 2.912948 0.669041 -2.762211 H 3.332236 1.724535 -1.452278 H 2.090989 0.477508 -1.131084 Methanol-30water-NPT-pos-1_04010 FINAL SINGLE POINT ENERGY -115.606792117496 Magnitude (Debye) : 1.69958 O 1.469531 2.115852 -2.135304 H 0.900632 1.871566 -2.907514 C 2.492108 1.146624 -1.879778 H 2.911756 0.666396 -2.754861 H 3.325536 1.724896 -1.414349 H 2.094828 0.474060 -1.129833 Methanol-30water-NPT-pos-1_04011 FINAL SINGLE POINT ENERGY -115.607012846903 Magnitude (Debye) : 1.68648 O 1.470471 2.109377 -2.136711 H 0.902126 1.862552 -2.911190 C 2.495422 1.151571 -1.879957 H 2.907110 0.661898 -2.750558 H 3.314693 1.720384 -1.377175 H 2.100826 0.463739 -1.128259 Methanol-30water-NPT-pos-1_04012 FINAL SINGLE POINT ENERGY -115.607565158242 Magnitude (Debye) : 1.66762 O 1.471587 2.102969 -2.139103 H 0.908562 1.853473 -2.908923 C 2.498884 1.157303 -1.879094 H 2.900491 0.656159 -2.749707 H 3.300138 1.711436 -1.342907 H 2.109115 0.448239 -1.128260 Methanol-30water-NPT-pos-1_04013 FINAL SINGLE POINT ENERGY -115.608003810428 Magnitude (Debye) : 1.64571 O 1.472909 2.096751 -2.142384 H 0.918910 1.843872 -2.902432 C 2.502369 1.163371 -1.877014 H 2.893063 0.650335 -2.751758 H 3.283439 1.699351 -1.312913 H 2.119632 0.429684 -1.131777 Methanol-30water-NPT-pos-1_04014 FINAL SINGLE POINT ENERGY -115.607864594099 Magnitude (Debye) : 1.62570 O 1.474553 2.090886 -2.146324 H 0.930616 1.832662 -2.895423 C 2.505756 1.169246 -1.873742 H 2.885693 0.646015 -2.755375 H 3.267041 1.686101 -1.287641 H 2.131931 0.410096 -1.140208 Methanol-30water-NPT-pos-1_04015 FINAL SINGLE POINT ENERGY -115.607256883753 Magnitude (Debye) : 1.61318 O 1.476657 2.085542 -2.150624 H 0.940554 1.818472 -2.892296 C 2.508931 1.174391 -1.869470 H 2.879129 0.644901 -2.758937 H 3.253777 1.673972 -1.266704 H 2.145159 0.391039 -1.154079 Methanol-30water-NPT-pos-1_04016 FINAL SINGLE POINT ENERGY -115.606708734657 Magnitude (Debye) : 1.61226 O 1.479280 2.080841 -2.155056 H 0.946611 1.800334 -2.895950 C 2.511810 1.178355 -1.864473 H 2.874195 0.648431 -2.761095 H 3.246135 1.665041 -1.249298 H 2.158147 0.373433 -1.172951 Methanol-30water-NPT-pos-1_04017 FINAL SINGLE POINT ENERGY -115.606421797412 Magnitude (Debye) : 1.62385 O 1.482324 2.076811 -2.159570 H 0.949019 1.778403 -2.905941 C 2.514372 1.180849 -1.859018 H 2.871898 0.657475 -2.761196 H 3.245446 1.660618 -1.234812 H 2.169583 0.357521 -1.195506 Methanol-30water-NPT-pos-1_04018 FINAL SINGLE POINT ENERGY -115.606174642751 Magnitude (Debye) : 1.64527 O 1.485560 2.073378 -2.164297 H 0.950174 1.754055 -2.918717 C 2.516684 1.181793 -1.853292 H 2.873436 0.672192 -2.759454 H 3.251386 1.660890 -1.223320 H 2.178203 0.342968 -1.219787 Methanol-30water-NPT-pos-1_04019 FINAL SINGLE POINT ENERGY -115.605956839589 Magnitude (Debye) : 1.67128 O 1.488728 2.070415 -2.169436 H 0.953176 1.729290 -2.929673 C 2.518895 1.181309 -1.847392 H 2.880083 0.692051 -2.756846 H 3.262088 1.664971 -1.215574 H 2.183002 0.329102 -1.243579 Methanol-30water-NPT-pos-1_04020 FINAL SINGLE POINT ENERGY -115.606132822788 Magnitude (Debye) : 1.69607 O 1.491646 2.067797 -2.175143 H 0.960378 1.705968 -2.935221 C 2.521201 1.179651 -1.841364 H 2.892978 0.716012 -2.754729 H 3.274812 1.671308 -1.212519 H 2.183434 0.315287 -1.264884 Methanol-30water-NPT-pos-1_04021 FINAL SINGLE POINT ENERGY -115.606975858766 Magnitude (Debye) : 1.71541 O 1.494259 2.065440 -2.181465 H 0.972604 1.685262 -2.933926 C 2.523793 1.177107 -1.835264 H 2.912821 0.742816 -2.754232 H 3.286765 1.678212 -1.214668 H 2.179551 0.301327 -1.282373 Methanol-30water-NPT-pos-1_04022 FINAL SINGLE POINT ENERGY -115.608170537268 Magnitude (Debye) : 1.72808 O 1.496647 2.063312 -2.188311 H 0.988884 1.667324 -2.926875 C 2.526812 1.173912 -1.829211 H 2.939560 0.771257 -2.755634 H 3.295756 1.684301 -1.221669 H 2.172053 0.287716 -1.295626 Methanol-30water-NPT-pos-1_04023 FINAL SINGLE POINT ENERGY -115.608973784541 Magnitude (Debye) : 1.73612 O 1.499005 2.061437 -2.195454 H 1.006616 1.651157 -2.917460 C 2.530339 1.170209 -1.823424 H 2.972208 0.800307 -2.758071 H 3.300591 1.688785 -1.232137 H 2.162179 0.275565 -1.305064 Methanol-30water-NPT-pos-1_04024 FINAL SINGLE POINT ENERGY -115.608920485987 Magnitude (Debye) : 1.74354 O 1.501589 2.059870 -2.202587 H 1.022285 1.634907 -2.910336 C 2.534381 1.166063 -1.818206 H 3.008904 0.829037 -2.759752 H 3.301190 1.691596 -1.243741 H 2.151479 0.266230 -1.311631 Methanol-30water-NPT-pos-1_04025 FINAL SINGLE POINT ENERGY -115.608237160190 Magnitude (Debye) : 1.75405 O 1.504617 2.058631 -2.209446 H 1.032912 1.616871 -2.909331 C 2.538878 1.161513 -1.813901 H 3.047247 0.856460 -2.758599 H 3.298441 1.693343 -1.253501 H 2.141501 0.260810 -1.316384 Methanol-30water-NPT-pos-1_04026 FINAL SINGLE POINT ENERGY -115.607322607609 Magnitude (Debye) : 1.76924 O 1.508169 2.057626 -2.215946 H 1.037604 1.596878 -2.915188 C 2.543721 1.156625 -1.810823 H 3.084759 0.881440 -2.752933 H 3.293754 1.695044 -1.258283 H 2.133514 0.259730 -1.320166 Methanol-30water-NPT-pos-1_04027 FINAL SINGLE POINT ENERGY -115.606347016674 Magnitude (Debye) : 1.78820 O 1.512169 2.056623 -2.222212 H 1.037883 1.576803 -2.925128 C 2.548799 1.151549 -1.809183 H 3.119347 0.902727 -2.741953 H 3.288353 1.697661 -1.255458 H 2.128301 0.262524 -1.323416 Methanol-30water-NPT-pos-1_04028 FINAL SINGLE POINT ENERGY -115.605600804214 Magnitude (Debye) : 1.80810 O 1.516465 2.055328 -2.228484 H 1.036523 1.559615 -2.934661 C 2.554060 1.146549 -1.809045 H 3.149653 0.919090 -2.725939 H 3.282585 1.701558 -1.243544 H 2.126086 0.267859 -1.326133 Methanol-30water-NPT-pos-1_04029 FINAL SINGLE POINT ENERGY -115.605512577448 Magnitude (Debye) : 1.82525 O 1.520934 2.053496 -2.234986 H 1.036062 1.547948 -2.939885 C 2.559531 1.142005 -1.810293 H 3.175262 0.929487 -2.706227 H 3.275629 1.706204 -1.222597 H 2.126587 0.273804 -1.327983 Methanol-30water-NPT-pos-1_04030 FINAL SINGLE POINT ENERGY -115.606230952618 Magnitude (Debye) : 1.83580 O 1.525537 2.050995 -2.241845 H 1.037864 1.543124 -2.938889 C 2.565283 1.138338 -1.812643 H 3.196744 0.933203 -2.684988 H 3.265845 1.710308 -1.194142 H 2.129212 0.278328 -1.328543 Methanol-30water-NPT-pos-1_04031 FINAL SINGLE POINT ENERGY -115.607464284200 Magnitude (Debye) : 1.83667 O 1.530346 2.047830 -2.249045 H 1.041694 1.544733 -2.932277 C 2.571357 1.135908 -1.815676 H 3.215460 0.929953 -2.664815 H 3.251506 1.712294 -1.160732 H 2.133347 0.279908 -1.327634 Methanol-30water-NPT-pos-1_04032 FINAL SINGLE POINT ENERGY -115.608638339839 Magnitude (Debye) : 1.82642 O 1.535537 2.044134 -2.256428 H 1.045656 1.550590 -2.923070 C 2.577709 1.134921 -1.818914 H 3.233091 0.919961 -2.648069 H 3.231488 1.710830 -1.125349 H 2.138608 0.277995 -1.325606 Methanol-30water-NPT-pos-1_04033 FINAL SINGLE POINT ENERGY -115.609489473566 Magnitude (Debye) : 1.80606 O 1.541355 2.040121 -2.263728 H 1.046662 1.557270 -2.915834 C 2.584210 1.135374 -1.821919 H 3.250947 0.904034 -2.636106 H 3.205678 1.705208 -1.090827 H 2.144926 0.273095 -1.323413 Methanol-30water-NPT-pos-1_04034 FINAL SINGLE POINT ENERGY -115.610140374096 Magnitude (Debye) : 1.77894 O 1.548013 2.035988 -2.270688 H 1.041817 1.561506 -2.914645 C 2.590694 1.137062 -1.824381 H 3.269352 0.883622 -2.628727 H 3.175062 1.695533 -1.059382 H 2.152403 0.266431 -1.322422 Methanol-30water-NPT-pos-1_04035 FINAL SINGLE POINT ENERGY -115.610493356490 Magnitude (Debye) : 1.74972 O 1.555568 2.031805 -2.277214 H 1.030379 1.561998 -2.920548 C 2.596990 1.139614 -1.826169 H 3.287525 0.860773 -2.624256 H 3.141599 1.682746 -1.032289 H 2.161065 0.259388 -1.324061 Methanol-30water-NPT-pos-1_04036 FINAL SINGLE POINT ENERGY -115.609954389581 Magnitude (Debye) : 1.72292 O 1.563857 2.027480 -2.283435 H 1.014658 1.560006 -2.930712 C 2.602945 1.142571 -1.827317 H 3.304033 0.837926 -2.620244 H 3.107918 1.668487 -1.009734 H 2.170665 0.253020 -1.329478 Methanol-30water-NPT-pos-1_04037 FINAL SINGLE POINT ENERGY -115.608475287141 Magnitude (Debye) : 1.70157 O 1.572584 2.022862 -2.289611 H 0.998805 1.558066 -2.940255 C 2.608426 1.145463 -1.827967 H 3.317523 0.817564 -2.614384 H 3.076898 1.654788 -0.990952 H 2.180602 0.247762 -1.339302 Methanol-30water-NPT-pos-1_04038 FINAL SINGLE POINT ENERGY -115.606949299006 Magnitude (Debye) : 1.68635 O 1.581447 2.017857 -2.295999 H 0.986788 1.558315 -2.944819 C 2.613339 1.147892 -1.828289 H 3.327333 0.801864 -2.605219 H 3.051150 1.643603 -0.974708 H 2.189969 0.243372 -1.353548 Methanol-30water-NPT-pos-1_04039 FINAL SINGLE POINT ENERGY -115.606217305034 Magnitude (Debye) : 1.67564 O 1.590242 2.012495 -2.302760 H 0.981006 1.561580 -2.942117 C 2.617644 1.149589 -1.828398 H 3.333810 0.792418 -2.592497 H 3.032521 1.636286 -0.960015 H 2.197699 0.239081 -1.371648 Methanol-30water-NPT-pos-1_04040 FINAL SINGLE POINT ENERGY -115.606368196441 Magnitude (Debye) : 1.66651 O 1.598901 2.006935 -2.309923 H 0.981676 1.567167 -2.932402 C 2.621342 1.150435 -1.828289 H 3.338364 0.790063 -2.577204 H 3.021789 1.633215 -0.946745 H 2.202770 0.233890 -1.392584 Methanol-30water-NPT-pos-1_04041 FINAL SINGLE POINT ENERGY -115.606776548521 Magnitude (Debye) : 1.65628 O 1.607503 2.001442 -2.317371 H 0.986659 1.572948 -2.918333 C 2.624454 1.150437 -1.827815 H 3.343263 0.794843 -2.561334 H 3.018679 1.633763 -0.935737 H 2.204441 0.226960 -1.415125 Methanol-30water-NPT-pos-1_04042 FINAL SINGLE POINT ENERGY -115.606997031630 Magnitude (Debye) : 1.64391 O 1.616242 1.996346 -2.324876 H 0.991895 1.575770 -2.904216 C 2.627000 1.149667 -1.826746 H 3.351138 0.806149 -2.547361 H 3.022117 1.636604 -0.928360 H 2.202485 0.217980 -1.438086 Methanol-30water-NPT-pos-1_04043 FINAL SINGLE POINT ENERGY -115.607410243512 Magnitude (Debye) : 1.63047 O 1.625323 1.991949 -2.332191 H 0.993015 1.572540 -2.894223 C 2.628997 1.148183 -1.824869 H 3.364171 0.823038 -2.537409 H 3.030588 1.640168 -0.925821 H 2.197320 0.207366 -1.460535 Methanol-30water-NPT-pos-1_04044 FINAL SINGLE POINT ENERGY -115.608297249529 Magnitude (Debye) : 1.61837 O 1.634795 1.988411 -2.339199 H 0.987979 1.561860 -2.889974 C 2.630495 1.145980 -1.822102 H 3.383172 0.844597 -2.532383 H 3.042447 1.643063 -0.928588 H 2.189984 0.196181 -1.481867 Methanol-30water-NPT-pos-1_04045 FINAL SINGLE POINT ENERGY -115.608950718641 Magnitude (Debye) : 1.61021 O 1.644454 1.985696 -2.345980 H 0.978651 1.544950 -2.889475 C 2.631622 1.142989 -1.818566 H 3.407044 0.870103 -2.531540 H 3.056163 1.644342 -0.936110 H 2.181937 0.185802 -1.501731 Methanol-30water-NPT-pos-1_04046 FINAL SINGLE POINT ENERGY -115.608652920276 Magnitude (Debye) : 1.60797 O 1.653936 1.983623 -2.352740 H 0.969543 1.524844 -2.888642 C 2.632592 1.139129 -1.814573 H 3.433068 0.898836 -2.532839 H 3.070487 1.643619 -0.946819 H 2.174762 0.177453 -1.519905 Methanol-30water-NPT-pos-1_04047 FINAL SINGLE POINT ENERGY -115.607672503575 Magnitude (Debye) : 1.61276 O 1.662890 1.981987 -2.359674 H 0.965211 1.504808 -2.883699 C 2.633674 1.134385 -1.810553 H 3.457828 0.929770 -2.533810 H 3.084504 1.641012 -0.958396 H 2.169839 0.171801 -1.536179 Methanol-30water-NPT-pos-1_04048 FINAL SINGLE POINT ENERGY -115.606812205731 Magnitude (Debye) : 1.62482 O 1.671096 1.980635 -2.366890 H 0.968444 1.487236 -2.872602 C 2.635148 1.128857 -1.806955 H 3.478231 0.961422 -2.532405 H 3.097555 1.636947 -0.968235 H 2.168096 0.168706 -1.550292 Methanol-30water-NPT-pos-1_04049 FINAL SINGLE POINT ENERGY -115.606526008506 Magnitude (Debye) : 1.64366 O 1.678505 1.979491 -2.374374 H 0.979541 1.473142 -2.855393 C 2.637276 1.122772 -1.804148 H 3.492222 0.991935 -2.527496 H 3.109047 1.631871 -0.974017 H 2.169878 0.167197 -1.561933 Methanol-30water-NPT-pos-1_04050 FINAL SINGLE POINT ENERGY -115.606560953531 Magnitude (Debye) : 1.66853 O 1.685246 1.978574 -2.381998 H 0.996171 1.461920 -2.834041 C 2.640278 1.116470 -1.802354 H 3.499156 1.019302 -2.519045 H 3.118240 1.625974 -0.974223 H 2.174970 0.165692 -1.570798 Methanol-30water-NPT-pos-1_04051 FINAL SINGLE POINT ENERGY -115.606415554101 Magnitude (Debye) : 1.69858 O 1.691592 1.977985 -2.389537 H 1.013752 1.451381 -2.811916 C 2.644294 1.110349 -1.801612 H 3.499913 1.041621 -2.508077 H 3.124159 1.619062 -0.968399 H 2.182782 0.162454 -1.576685 Methanol-30water-NPT-pos-1_04052 FINAL SINGLE POINT ENERGY -115.606133545712 Magnitude (Debye) : 1.73236 O 1.697863 1.977842 -2.396732 H 1.026868 1.438552 -2.792655 C 2.649342 1.104788 -1.801779 H 3.496825 1.057332 -2.496507 H 3.125696 1.610632 -0.957097 H 2.192639 0.156209 -1.579610 Methanol-30water-NPT-pos-1_04053 FINAL SINGLE POINT ENERGY -115.606130634520 Magnitude (Debye) : 1.76732 O 1.704266 1.978165 -2.403391 H 1.031893 1.421585 -2.778470 C 2.655280 1.100062 -1.802568 H 3.493290 1.065390 -2.486790 H 3.121870 1.600100 -0.941597 H 2.204058 0.146677 -1.579905 Methanol-30water-NPT-pos-1_04054 FINAL SINGLE POINT ENERGY -115.606364804812 Magnitude (Debye) : 1.80011 O 1.710758 1.978759 -2.409459 H 1.029151 1.401575 -2.769091 C 2.661830 1.096294 -1.803628 H 3.492950 1.065365 -2.481260 H 3.112108 1.587049 -0.923543 H 2.216855 0.134731 -1.578242 Methanol-30water-NPT-pos-1_04055 FINAL SINGLE POINT ENERGY -115.606535126200 Magnitude (Debye) : 1.82780 O 1.717102 1.979250 -2.414992 H 1.022386 1.382299 -2.762448 C 2.668687 1.093468 -1.804661 H 3.498447 1.057459 -2.481200 H 3.096470 1.571420 -0.904617 H 2.231047 0.122080 -1.575571 Methanol-30water-NPT-pos-1_04056 FINAL SINGLE POINT ENERGY -115.606695897540 Magnitude (Debye) : 1.84895 O 1.723036 1.979234 -2.420087 H 1.016231 1.368173 -2.756267 C 2.675643 1.091467 -1.805534 H 3.510323 1.042476 -2.486066 H 3.075728 1.553612 -0.886263 H 2.246616 0.110646 -1.572981 Methanol-30water-NPT-pos-1_04057 FINAL SINGLE POINT ENERGY -115.607051121916 Magnitude (Debye) : 1.86382 O 1.728412 1.978408 -2.424814 H 1.014075 1.362384 -2.749149 C 2.682643 1.090123 -1.806304 H 3.526837 1.021787 -2.493475 H 3.051302 1.534468 -0.869482 H 2.263276 0.101951 -1.571542 Methanol-30water-NPT-pos-1_04058 FINAL SINGLE POINT ENERGY -115.607563112787 Magnitude (Debye) : 1.87361 O 1.733246 1.976633 -2.429193 H 1.017110 1.365991 -2.740872 C 2.689744 1.089248 -1.807167 H 3.544882 0.997258 -2.500055 H 3.025060 1.515180 -0.854740 H 2.280357 0.096708 -1.572159 Methanol-30water-NPT-pos-1_04059 FINAL SINGLE POINT ENERGY -115.607901056059 Magnitude (Debye) : 1.87959 O 1.737727 1.973952 -2.433192 H 1.024045 1.377690 -2.732329 C 2.697032 1.088664 -1.808357 H 3.561291 0.971095 -2.502596 H 2.999038 1.497102 -0.842037 H 2.296803 0.094695 -1.575471 Methanol-30water-NPT-pos-1_04060 FINAL SINGLE POINT ENERGY -115.607732243198 Magnitude (Debye) : 1.88250 O 1.742191 1.970570 -2.436731 H 1.031247 1.394020 -2.725290 C 2.704552 1.088225 -1.810057 H 3.573848 0.945595 -2.498911 H 2.975141 1.481517 -0.831138 H 2.311305 0.094871 -1.581801 Methanol-30water-NPT-pos-1_04061 FINAL SINGLE POINT ENERGY -115.607206718996 Magnitude (Debye) : 1.88231 O 1.747049 1.966787 -2.439703 H 1.033745 1.410357 -2.721871 C 2.712254 1.087829 -1.812326 H 3.581822 0.922873 -2.488261 H 2.954909 1.469404 -0.821886 H 2.322506 0.095726 -1.591152 Methanol-30water-NPT-pos-1_04062 FINAL SINGLE POINT ENERGY -115.606864135006 Magnitude (Debye) : 1.87775 O 1.752619 1.962854 -2.442034 H 1.027659 1.422995 -2.723519 C 2.719959 1.087403 -1.815070 H 3.586129 0.904615 -2.471451 H 2.939374 1.461266 -0.814436 H 2.329265 0.095792 -1.603261 Methanol-30water-NPT-pos-1_04063 FINAL SINGLE POINT ENERGY -115.606626154411 Magnitude (Debye) : 1.86663 O 1.758955 1.958845 -2.443746 H 1.013040 1.431227 -2.729964 C 2.727346 1.086886 -1.818042 H 3.589202 0.891891 -2.450674 H 2.929049 1.457094 -0.809267 H 2.330926 0.094179 -1.617680 Methanol-30water-NPT-pos-1_04064 FINAL SINGLE POINT ENERGY -115.605924335893 Magnitude (Debye) : 1.84676 O 1.765817 1.954662 -2.444975 H 0.994287 1.437320 -2.739193 C 2.733989 1.086203 -1.820904 H 3.594492 0.885099 -2.429042 H 2.924000 1.456442 -0.806978 H 2.327520 0.090902 -1.633875 Methanol-30water-NPT-pos-1_04065 FINAL SINGLE POINT ENERGY -115.604972352508 Magnitude (Debye) : 1.81749 O 1.772850 1.950174 -2.445920 H 0.977613 1.444453 -2.748525 C 2.739465 1.085255 -1.823331 H 3.605383 0.884115 -2.409723 H 2.923961 1.458595 -0.807977 H 2.319824 0.086850 -1.651295 Methanol-30water-NPT-pos-1_04066 FINAL SINGLE POINT ENERGY -115.604635620203 Magnitude (Debye) : 1.78040 O 1.779758 1.945340 -2.446778 H 0.968200 1.454826 -2.755735 C 2.743497 1.083913 -1.825134 H 3.623653 0.888639 -2.394833 H 2.928432 1.462744 -0.812226 H 2.309248 0.083400 -1.669388 Methanol-30water-NPT-pos-1_04067 FINAL SINGLE POINT ENERGY -115.605244263155 Magnitude (Debye) : 1.73901 O 1.786401 1.940248 -2.447694 H 0.968673 1.468931 -2.759652 C 2.746068 1.082026 -1.826324 H 3.648288 0.898486 -2.384717 H 2.936760 1.468126 -0.819140 H 2.297563 0.081868 -1.687588 Methanol-30water-NPT-pos-1_04068 FINAL SINGLE POINT ENERGY -115.606195537601 Magnitude (Debye) : 1.69777 O 1.792821 1.935112 -2.448741 H 0.978561 1.485523 -2.760344 C 2.747425 1.079469 -1.827082 H 3.675655 0.913544 -2.378190 H 2.948184 1.474085 -0.827680 H 2.286573 0.083007 -1.705289 Methanol-30water-NPT-pos-1_04069 FINAL SINGLE POINT ENERGY -115.606581649711 Magnitude (Debye) : 1.66121 O 1.799235 1.930241 -2.449913 H 0.994261 1.501869 -2.759127 C 2.747981 1.076194 -1.827670 H 3.700923 0.933476 -2.373464 H 2.961839 1.480070 -0.836593 H 2.277800 0.086686 -1.721839 Methanol-30water-NPT-pos-1_04070 FINAL SINGLE POINT ENERGY -115.606155480056 Magnitude (Debye) : 1.63314 O 1.805979 1.925990 -2.451128 H 1.009799 1.514323 -2.758243 C 2.748181 1.072276 -1.828312 H 3.719698 0.957471 -2.369054 H 2.976745 1.485558 -0.844713 H 2.272259 0.091802 -1.736557 Methanol-30water-NPT-pos-1_04071 FINAL SINGLE POINT ENERGY -115.605604217946 Magnitude (Debye) : 1.61592 O 1.813352 1.922663 -2.452280 H 1.019207 1.519615 -2.759923 C 2.748410 1.067905 -1.829134 H 3.729125 0.984212 -2.364260 H 2.991780 1.489970 -0.851207 H 2.270378 0.096458 -1.748795 Methanol-30water-NPT-pos-1_04072 FINAL SINGLE POINT ENERGY -115.605444006358 Magnitude (Debye) : 1.60983 O 1.821392 1.920399 -2.453329 H 1.020136 1.516578 -2.764957 C 2.748928 1.063353 -1.830137 H 3.728407 1.012009 -2.359310 H 3.005706 1.492642 -0.855675 H 2.272095 0.098421 -1.758012 Methanol-30water-NPT-pos-1_04073 FINAL SINGLE POINT ENERGY -115.605213362462 Magnitude (Debye) : 1.61297 O 1.829779 1.919134 -2.454349 H 1.015535 1.506841 -2.772022 C 2.749845 1.058904 -1.831213 H 3.718943 1.039013 -2.355313 H 3.017270 1.492876 -0.858068 H 2.277129 0.095794 -1.763875 Methanol-30water-NPT-pos-1_04074 FINAL SINGLE POINT ENERGY -115.604543231053 Magnitude (Debye) : 1.62208 O 1.837998 1.918678 -2.455492 H 1.011402 1.493709 -2.778589 C 2.751119 1.054781 -1.832185 H 3.704126 1.063454 -2.354061 H 3.025365 1.490062 -0.858530 H 2.285291 0.087716 -1.766335 Methanol-30water-NPT-pos-1_04075 FINAL SINGLE POINT ENERGY -115.603983639013 Magnitude (Debye) : 1.63398 O 1.845564 1.918829 -2.456901 H 1.013250 1.480466 -2.782348 C 2.752592 1.051097 -1.832856 H 3.688611 1.083863 -2.357606 H 3.029208 1.483797 -0.857246 H 2.296661 0.074750 -1.765676 Methanol-30water-NPT-pos-1_04076 FINAL SINGLE POINT ENERGY -115.604364130667 Magnitude (Debye) : 1.64682 O 1.852165 1.919430 -2.458652 H 1.024022 1.469360 -2.782079 C 2.754088 1.047841 -1.833072 H 3.676904 1.099187 -2.367512 H 3.028471 1.473978 -0.854378 H 2.311509 0.058728 -1.762497 Methanol-30water-NPT-pos-1_04077 FINAL SINGLE POINT ENERGY -115.605801970020 Magnitude (Debye) : 1.66065 O 1.857702 1.920400 -2.460735 H 1.043489 1.461194 -2.777922 C 2.755549 1.044932 -1.832794 H 3.671643 1.108758 -2.383942 H 3.023341 1.460851 -0.850057 H 2.330015 0.042137 -1.757657 Methanol-30water-NPT-pos-1_04078 FINAL SINGLE POINT ENERGY -115.607400924909 Magnitude (Debye) : 1.67734 O 1.862300 1.921733 -2.463047 H 1.068323 1.455182 -2.771341 C 2.757120 1.042278 -1.832143 H 3.672634 1.112195 -2.405139 H 3.014495 1.445003 -0.844401 H 2.351981 0.027366 -1.752173 Methanol-30water-NPT-pos-1_04079 FINAL SINGLE POINT ENERGY -115.608152350065 Magnitude (Debye) : 1.69968 O 1.866254 1.923491 -2.465407 H 1.092804 1.449102 -2.764811 C 2.759102 1.039823 -1.831361 H 3.677396 1.109388 -2.427773 H 3.002975 1.427313 -0.837522 H 2.376647 0.016084 -1.747096 Methanol-30water-NPT-pos-1_04080 FINAL SINGLE POINT ENERGY -115.608060225692 Magnitude (Debye) : 1.72954 O 1.869907 1.925744 -2.467604 H 1.110740 1.440177 -2.761010 C 2.761823 1.037565 -1.830730 H 3.682668 1.100602 -2.447963 H 2.990003 1.408834 -0.829571 H 2.402664 0.008899 -1.743386 Methanol-30water-NPT-pos-1_04081 FINAL SINGLE POINT ENERGY -115.607734827846 Magnitude (Debye) : 1.76618 O 1.873447 1.928459 -2.469475 H 1.118612 1.426922 -2.761536 C 2.765520 1.035551 -1.830473 H 3.685801 1.086567 -2.462329 H 2.976793 1.390652 -0.820832 H 2.428220 0.005297 -1.741809 Methanol-30water-NPT-pos-1_04082 FINAL SINGLE POINT ENERGY -115.607233375684 Magnitude (Debye) : 1.80576 O 1.876788 1.931421 -2.470972 H 1.117710 1.410652 -2.766053 C 2.770289 1.033864 -1.830705 H 3.685564 1.068476 -2.468688 H 2.964411 1.373744 -0.811823 H 2.451263 0.003883 -1.742885 Methanol-30water-NPT-pos-1_04083 FINAL SINGLE POINT ENERGY -115.606333433430 Magnitude (Debye) : 1.84251 O 1.879653 1.934286 -2.472157 H 1.112903 1.394960 -2.772755 C 2.776062 1.032598 -1.831415 H 3.682445 1.047879 -2.466413 H 2.953711 1.358876 -0.803326 H 2.469793 0.002913 -1.746872 Methanol-30water-NPT-pos-1_04084 FINAL SINGLE POINT ENERGY -115.605339125050 Magnitude (Debye) : 1.87088 O 1.881768 1.936717 -2.473128 H 1.109569 1.383761 -2.779563 C 2.782615 1.031811 -1.832470 H 3.678635 1.026510 -2.456502 H 2.945308 1.346555 -0.796277 H 2.482158 0.000995 -1.753798 Methanol-30water-NPT-pos-1_04085 FINAL SINGLE POINT ENERGY -115.604877855579 Magnitude (Debye) : 1.88717 O 1.883006 1.938483 -2.473969 H 1.111373 1.379716 -2.785009 C 2.789584 1.031484 -1.833647 H 3.677623 1.006059 -2.441332 H 2.939586 1.337029 -0.791547 H 2.487296 -0.002284 -1.763507 Methanol-30water-NPT-pos-1_04086 FINAL SINGLE POINT ENERGY -115.605347615448 Magnitude (Debye) : 1.89048 O 1.883426 1.939505 -2.474714 H 1.119433 1.383545 -2.788623 C 2.796523 1.031511 -1.834706 H 3.683228 0.987956 -2.423957 H 2.936718 1.330352 -0.789685 H 2.484897 -0.006122 -1.775715 Methanol-30water-NPT-pos-1_04087 FINAL SINGLE POINT ENERGY -115.606560701016 Magnitude (Debye) : 1.88286 O 1.883278 1.939860 -2.475340 H 1.132180 1.393873 -2.791038 C 2.803035 1.031725 -1.835491 H 3.698022 0.973266 -2.406966 H 2.936695 1.326456 -0.790714 H 2.475432 -0.008792 -1.790042 Methanol-30water-NPT-pos-1_04088 FINAL SINGLE POINT ENERGY -115.607766520453 Magnitude (Debye) : 1.86862 O 1.882964 1.939758 -2.475761 H 1.145654 1.407437 -2.793932 C 2.808891 1.031934 -1.836015 H 3.721814 0.962734 -2.391450 H 2.939350 1.325229 -0.794067 H 2.460053 -0.008284 -1.806020 Methanol-30water-NPT-pos-1_04089 FINAL SINGLE POINT ENERGY -115.608373294486 Magnitude (Debye) : 1.85254 O 1.882956 1.939480 -2.475840 H 1.154662 1.419961 -2.799566 C 2.814063 1.031968 -1.836456 H 3.751341 0.956873 -2.376863 H 2.944364 1.326527 -0.798699 H 2.440374 -0.003013 -1.823082 Methanol-30water-NPT-pos-1_04090 FINAL SINGLE POINT ENERGY -115.608448771449 Magnitude (Debye) : 1.83790 O 1.883620 1.939255 -2.475461 H 1.155282 1.428016 -2.809701 C 2.818651 1.031725 -1.837059 H 3.781509 0.955950 -2.361841 H 2.951268 1.330144 -0.803393 H 2.418204 0.007644 -1.840555 Methanol-30water-NPT-pos-1_04091 FINAL SINGLE POINT ENERGY -115.608020262763 Magnitude (Debye) : 1.82554 O 1.885047 1.939153 -2.474612 H 1.147575 1.430941 -2.824309 C 2.822777 1.031206 -1.838024 H 3.807221 0.959910 -2.345236 H 2.959428 1.335737 -0.807149 H 2.395276 0.023089 -1.857672 Methanol-30water-NPT-pos-1_04092 FINAL SINGLE POINT ENERGY -115.606803106463 Magnitude (Debye) : 1.81420 O 1.887047 1.939081 -2.473422 H 1.135799 1.430934 -2.841322 C 2.826519 1.030529 -1.839434 H 3.824772 0.968335 -2.326755 H 2.968063 1.342762 -0.809505 H 2.373052 0.041532 -1.873629 Methanol-30water-NPT-pos-1_04093 FINAL SINGLE POINT ENERGY -115.604974136463 Magnitude (Debye) : 1.80172 O 1.889308 1.938911 -2.472096 H 1.125847 1.431259 -2.857720 C 2.829875 1.029903 -1.841233 H 3.832597 0.980483 -2.307166 H 2.976264 1.350469 -0.810620 H 2.352636 0.060350 -1.887650 Methanol-30water-NPT-pos-1_04094 FINAL SINGLE POINT ENERGY -115.603240007641 Magnitude (Debye) : 1.78652 O 1.891573 1.938586 -2.470833 H 1.122512 1.434478 -2.870886 C 2.832745 1.029574 -1.843243 H 3.831510 0.995381 -2.288234 H 2.983075 1.357976 -0.811092 H 2.334852 0.076692 -1.899052 Methanol-30water-NPT-pos-1_04095 FINAL SINGLE POINT ENERGY -115.602202364994 Magnitude (Debye) : 1.76844 O 1.893715 1.938153 -2.469773 H 1.128091 1.441649 -2.879408 C 2.834912 1.029749 -1.845207 H 3.824533 1.011958 -2.272458 H 2.987592 1.364405 -0.811618 H 2.320443 0.088225 -1.907284 Methanol-30water-NPT-pos-1_04096 FINAL SINGLE POINT ENERGY -115.602021386431 Magnitude (Debye) : 1.74867 O 1.895768 1.937770 -2.468962 H 1.141978 1.452147 -2.883422 C 2.836065 1.030547 -1.846854 H 3.816124 1.029179 -2.262587 H 2.989109 1.369036 -0.812672 H 2.310286 0.093704 -1.911970 Methanol-30water-NPT-pos-1_04097 FINAL SINGLE POINT ENERGY -115.602542395797 Magnitude (Debye) : 1.72932 O 1.897920 1.937673 -2.468349 H 1.160750 1.463747 -2.884672 C 2.835899 1.031973 -1.847977 H 3.810585 1.046161 -2.260839 H 2.987239 1.371419 -0.814319 H 2.305443 0.093154 -1.912937 Methanol-30water-NPT-pos-1_04098 FINAL SINGLE POINT ENERGY -115.603578245799 Magnitude (Debye) : 1.71307 O 1.900457 1.938134 -2.467790 H 1.178943 1.473103 -2.886156 C 2.834265 1.033944 -1.848493 H 3.810060 1.062178 -2.268026 H 2.981991 1.371425 -0.816186 H 2.306974 0.087625 -1.910262 Methanol-30water-NPT-pos-1_04099 FINAL SINGLE POINT ENERGY -115.605046049115 Magnitude (Debye) : 1.70284 O 1.903632 1.939370 -2.467116 H 1.191122 1.477018 -2.890983 C 2.831266 1.036338 -1.848472 H 3.813410 1.076591 -2.283075 H 2.973783 1.369237 -0.817575 H 2.315622 0.078708 -1.904286 Methanol-30water-NPT-pos-1_04100 FINAL SINGLE POINT ENERGY -115.606618986990 Magnitude (Debye) : 1.70109 O 1.907487 1.941432 -2.466250 H 1.194906 1.474316 -2.900552 C 2.827227 1.039038 -1.848096 H 3.816988 1.088800 -2.303344 H 2.963365 1.365276 -0.817666 H 2.331531 0.068049 -1.895600 Methanol-30water-NPT-pos-1_04101 FINAL SINGLE POINT ENERGY -115.607553080884 Magnitude (Debye) : 1.70837 O 1.911761 1.944163 -2.465277 H 1.192425 1.466778 -2.913533 C 2.822569 1.041961 -1.847579 H 3.816594 1.098305 -2.325487 H 2.951692 1.360107 -0.815794 H 2.354111 0.057004 -1.884983 Methanol-30water-NPT-pos-1_04102 FINAL SINGLE POINT ENERGY -115.607561777087 Magnitude (Debye) : 1.72213 O 1.916014 1.947283 -2.464405 H 1.188576 1.458069 -2.926792 C 2.817692 1.045055 -1.847082 H 3.809215 1.104815 -2.346352 H 2.939772 1.354318 -0.811707 H 2.382059 0.046462 -1.873321 Methanol-30water-NPT-pos-1_04103 FINAL SINGLE POINT ENERGY -115.607207846504 Magnitude (Debye) : 1.73755 O 1.919814 1.950519 -2.463846 H 1.188096 1.451854 -2.937182 C 2.812911 1.048294 -1.846662 H 3.793942 1.108319 -2.363591 H 2.928531 1.348443 -0.805738 H 2.413502 0.036843 -1.861523 Methanol-30water-NPT-pos-1_04104 FINAL SINGLE POINT ENERGY -115.607073753420 Magnitude (Debye) : 1.74987 O 1.922851 1.953688 -2.463750 H 1.193783 1.450575 -2.942749 C 2.808424 1.051655 -1.846249 H 3.772220 1.109118 -2.376006 H 2.918731 1.342936 -0.798781 H 2.446213 0.028241 -1.850429 Methanol-30water-NPT-pos-1_04105 FINAL SINGLE POINT ENERGY -115.607183479941 Magnitude (Debye) : 1.75615 O 1.924976 1.956731 -2.464172 H 1.205932 1.454987 -2.943187 C 2.804303 1.055093 -1.845667 H 3.747639 1.107801 -2.383653 H 2.910946 1.338203 -0.792059 H 2.477848 0.020650 -1.840759 Methanol-30water-NPT-pos-1_04106 FINAL SINGLE POINT ENERGY -115.607086027803 Magnitude (Debye) : 1.75604 O 1.926212 1.959711 -2.465061 H 1.222327 1.464058 -2.939911 C 2.800512 1.058531 -1.844678 H 3.725234 1.105163 -2.387682 H 2.905568 1.334645 -0.786773 H 2.506152 0.014165 -1.833063 Methanol-30water-NPT-pos-1_04107 FINAL SINGLE POINT ENERGY -115.606534098519 Magnitude (Debye) : 1.75169 O 1.926730 1.962791 -2.466261 H 1.238592 1.475118 -2.935848 C 2.796965 1.061868 -1.843051 H 3.710133 1.102069 -2.389730 H 2.902813 1.332686 -0.783753 H 2.529126 0.009083 -1.827717 Methanol-30water-NPT-pos-1_04108 FINAL SINGLE POINT ENERGY -115.605969207841 Magnitude (Debye) : 1.74686 O 1.926791 1.966171 -2.467544 H 1.249387 1.484622 -2.934671 C 2.793628 1.064996 -1.840665 H 3.705722 1.099281 -2.390951 H 2.902736 1.332765 -0.783211 H 2.545174 0.005865 -1.824926 Methanol-30water-NPT-pos-1_04109 FINAL SINGLE POINT ENERGY -115.605983201658 Magnitude (Debye) : 1.74500 O 1.926600 1.969978 -2.468715 H 1.250810 1.489809 -2.939142 C 2.790605 1.067830 -1.837583 H 3.712206 1.097346 -2.391177 H 2.905246 1.335301 -0.784687 H 2.553201 0.005011 -1.824738 Methanol-30water-NPT-pos-1_04110 FINAL SINGLE POINT ENERGY -115.606319329586 Magnitude (Debye) : 1.74734 O 1.926160 1.974161 -2.469718 H 1.242869 1.490456 -2.949354 C 2.788138 1.070329 -1.834041 H 3.726662 1.096559 -2.388933 H 2.910109 1.340623 -0.787179 H 2.552680 0.006901 -1.827049 Methanol-30water-NPT-pos-1_04111 FINAL SINGLE POINT ENERGY -115.606270178621 Magnitude (Debye) : 1.75225 O 1.925281 1.978507 -2.470666 H 1.229528 1.488930 -2.962619 C 2.786508 1.072508 -1.830362 H 3.744475 1.097000 -2.382283 H 2.916930 1.348881 -0.789478 H 2.543643 0.011670 -1.831602 Methanol-30water-NPT-pos-1_04112 FINAL SINGLE POINT ENERGY -115.605929250567 Magnitude (Debye) : 1.75629 O 1.923717 1.982754 -2.471733 H 1.216287 1.488521 -2.975135 C 2.785927 1.074434 -1.826842 H 3.761064 1.098569 -2.369803 H 2.925123 1.359946 -0.790596 H 2.526630 0.019167 -1.837980 Methanol-30water-NPT-pos-1_04113 FINAL SINGLE POINT ENERGY -115.606034941937 Magnitude (Debye) : 1.75644 O 1.921317 1.986708 -2.473060 H 1.207729 1.491801 -2.983743 C 2.786482 1.076224 -1.823663 H 3.773085 1.101026 -2.351149 H 2.933887 1.373351 -0.790128 H 2.502616 0.029008 -1.845608 Methanol-30water-NPT-pos-1_04114 FINAL SINGLE POINT ENERGY -115.606966082550 Magnitude (Debye) : 1.75180 O 1.918084 1.990296 -2.474706 H 1.206282 1.499849 -2.986853 C 2.788110 1.078021 -1.820872 H 3.779031 1.104030 -2.327233 H 2.942223 1.388299 -0.788359 H 2.472952 0.040741 -1.853791 Methanol-30water-NPT-pos-1_04115 FINAL SINGLE POINT ENERGY -115.608204024123 Magnitude (Debye) : 1.74402 O 1.914190 1.993578 -2.476627 H 1.211824 1.512043 -2.984747 C 2.790589 1.079967 -1.818389 H 3.779424 1.107185 -2.300131 H 2.949005 1.403778 -0.786064 H 2.439317 0.054015 -1.861751 Methanol-30water-NPT-pos-1_04116 FINAL SINGLE POINT ENERGY -115.608671174186 Magnitude (Debye) : 1.73632 O 1.909959 1.996729 -2.478666 H 1.221644 1.526090 -2.979597 C 2.793528 1.082180 -1.816045 H 3.776656 1.110083 -2.272795 H 2.953113 1.418725 -0.784121 H 2.403665 0.068677 -1.868684 Methanol-30water-NPT-pos-1_04117 FINAL SINGLE POINT ENERGY -115.607846899936 Magnitude (Debye) : 1.73169 O 1.905825 2.000002 -2.480571 H 1.230986 1.538403 -2.975064 C 2.796404 1.084740 -1.813642 H 3.774345 1.112323 -2.248544 H 2.953598 1.432212 -0.783127 H 2.368126 0.084716 -1.873813 Methanol-30water-NPT-pos-1_04118 FINAL SINGLE POINT ENERGY -115.606485891702 Magnitude (Debye) : 1.73146 O 1.902215 2.003649 -2.482075 H 1.234822 1.545308 -2.975017 C 2.798666 1.087701 -1.811025 H 3.775986 1.113532 -2.230278 H 2.949839 1.443596 -0.783176 H 2.334857 0.102058 -1.876457 Methanol-30water-NPT-pos-1_04119 FINAL SINGLE POINT ENERGY -115.605562461386 Magnitude (Debye) : 1.73541 O 1.899366 2.007795 -2.483030 H 1.230810 1.545020 -2.981359 C 2.799893 1.091106 -1.808150 H 3.783200 1.113354 -2.219642 H 2.941663 1.452584 -0.783832 H 2.305819 0.120311 -1.876098 Methanol-30water-NPT-pos-1_04120 FINAL SINGLE POINT ENERGY -115.604826650741 Magnitude (Debye) : 1.74295 O 1.897221 2.012366 -2.483500 H 1.221091 1.538876 -2.992654 C 2.799911 1.095005 -1.805116 H 3.794650 1.111493 -2.216579 H 2.929385 1.459238 -0.784259 H 2.282537 0.138585 -1.872436 Methanol-30water-NPT-pos-1_04121 FINAL SINGLE POINT ENERGY -115.603734726549 Magnitude (Debye) : 1.75346 O 1.895522 2.017142 -2.483700 H 1.210835 1.530415 -3.005116 C 2.798779 1.099457 -1.802121 H 3.806571 1.107790 -2.219603 H 2.913762 1.463891 -0.783477 H 2.265923 0.155468 -1.865415 Methanol-30water-NPT-pos-1_04122 FINAL SINGLE POINT ENERGY -115.602750749288 Magnitude (Debye) : 1.76587 O 1.893996 2.021889 -2.483863 H 1.205269 1.523395 -3.014823 C 2.796688 1.104527 -1.799390 H 3.814462 1.102322 -2.226523 H 2.895872 1.467030 -0.780683 H 2.256210 0.169231 -1.855224 Methanol-30water-NPT-pos-1_04123 FINAL SINGLE POINT ENERGY -115.602812868978 Magnitude (Debye) : 1.77855 O 1.892483 2.026446 -2.484149 H 1.207691 1.520424 -3.019264 C 2.793834 1.110275 -1.797091 H 3.814748 1.095433 -2.235175 H 2.876969 1.469150 -0.775564 H 2.253054 0.178210 -1.842273 Methanol-30water-NPT-pos-1_04124 FINAL SINGLE POINT ENERGY -115.604256875494 Magnitude (Debye) : 1.78972 O 1.890971 2.030756 -2.484607 H 1.218755 1.522392 -3.017963 C 2.790341 1.116724 -1.795293 H 3.805743 1.087698 -2.243898 H 2.858338 1.470659 -0.768487 H 2.255766 0.181304 -1.827140 Methanol-30water-NPT-pos-1_04125 FINAL SINGLE POINT ENERGY -115.606348845217 Magnitude (Debye) : 1.79790 O 1.889590 2.034867 -2.485157 H 1.236398 1.528299 -3.012602 C 2.786207 1.123837 -1.793939 H 3.787988 1.079826 -2.251787 H 2.841190 1.471846 -0.760449 H 2.263571 0.178412 -1.810505 Methanol-30water-NPT-pos-1_04126 FINAL SINGLE POINT ENERGY -115.607885965482 Magnitude (Debye) : 1.80236 O 1.888583 2.038924 -2.485595 H 1.256198 1.535382 -3.006807 C 2.781288 1.131493 -1.792862 H 3.764154 1.072547 -2.258793 H 2.826590 1.472940 -0.752800 H 2.275746 0.170609 -1.793104 Methanol-30water-NPT-pos-1_04127 FINAL SINGLE POINT ENERGY -115.608415460646 Magnitude (Debye) : 1.80340 O 1.888226 2.043116 -2.485652 H 1.272660 1.539936 -3.005184 C 2.775343 1.139499 -1.791819 H 3.738517 1.066500 -2.265625 H 2.815411 1.474201 -0.746838 H 2.291571 0.159934 -1.775683 Methanol-30water-NPT-pos-1_04128 FINAL SINGLE POINT ENERGY -115.608509272758 Magnitude (Debye) : 1.80204 O 1.888665 2.047563 -2.485122 H 1.281803 1.539247 -3.011223 C 2.768132 1.147614 -1.790554 H 3.715858 1.062181 -2.273370 H 2.808301 1.476006 -0.743440 H 2.310163 0.148875 -1.758956 Methanol-30water-NPT-pos-1_04129 FINAL SINGLE POINT ENERGY -115.608430139950 Magnitude (Debye) : 1.79940 O 1.889771 2.052199 -2.484001 H 1.283618 1.533621 -3.025103 C 2.759557 1.155587 -1.788888 H 3.699847 1.060000 -2.282772 H 2.805663 1.478886 -0.742828 H 2.330338 0.139747 -1.743560 Methanol-30water-NPT-pos-1_04130 FINAL SINGLE POINT ENERGY -115.607768966843 Magnitude (Debye) : 1.79564 O 1.891170 2.056779 -2.482501 H 1.281831 1.526362 -3.043638 C 2.749783 1.163180 -1.786790 H 3.691640 1.060400 -2.293530 H 2.807657 1.483517 -0.744525 H 2.350583 0.134205 -1.729996 Methanol-30water-NPT-pos-1_04131 FINAL SINGLE POINT ENERGY -115.606538263455 Magnitude (Debye) : 1.78952 O 1.892417 2.061024 -2.480920 H 1.281302 1.521714 -3.062364 C 2.739247 1.170200 -1.784384 H 3.689693 1.063901 -2.304144 H 2.814205 1.490630 -0.747537 H 2.369158 0.132977 -1.718607 Methanol-30water-NPT-pos-1_04132 FINAL SINGLE POINT ENERGY -115.605461841000 Magnitude (Debye) : 1.77907 O 1.893153 2.064746 -2.479522 H 1.285742 1.522952 -3.077624 C 2.728560 1.176527 -1.781886 H 3.690856 1.070968 -2.312481 H 2.824987 1.500867 -0.750756 H 2.384273 0.135829 -1.709555 Methanol-30water-NPT-pos-1_04133 FINAL SINGLE POINT ENERGY -115.605270393717 Magnitude (Debye) : 1.76274 O 1.893166 2.067904 -2.478472 H 1.296769 1.531519 -3.087605 C 2.718371 1.182139 -1.779492 H 3.691845 1.081807 -2.316581 H 2.839406 1.514594 -0.753433 H 2.394285 0.141738 -1.702810 Methanol-30water-NPT-pos-1_04134 FINAL SINGLE POINT ENERGY -115.606016977882 Magnitude (Debye) : 1.74041 O 1.892401 2.070601 -2.477803 H 1.313741 1.546828 -3.092702 C 2.709250 1.187111 -1.777298 H 3.690263 1.096210 -2.315240 H 2.856528 1.531738 -0.755531 H 2.397875 0.149227 -1.698152 Methanol-30water-NPT-pos-1_04135 FINAL SINGLE POINT ENERGY -115.607019210078 Magnitude (Debye) : 1.71421 O 1.890940 2.073065 -2.477402 H 1.333909 1.566333 -3.095569 C 2.701628 1.191583 -1.775269 H 3.685065 1.113507 -2.308261 H 2.875060 1.551733 -0.757722 H 2.394221 0.156840 -1.695182 Methanol-30water-NPT-pos-1_04136 FINAL SINGLE POINT ENERGY -115.607598750932 Magnitude (Debye) : 1.68845 O 1.888967 2.075608 -2.477028 H 1.353027 1.586015 -3.100689 C 2.695750 1.195716 -1.773259 H 3.676663 1.132598 -2.296482 H 2.893398 1.573599 -0.761025 H 2.383129 0.163650 -1.693379 Methanol-30water-NPT-pos-1_04137 FINAL SINGLE POINT ENERGY -115.607811016760 Magnitude (Debye) : 1.66773 O 1.886670 2.078531 -2.476399 H 1.366956 1.601771 -3.112766 C 2.691654 1.199641 -1.771065 H 3.666803 1.152047 -2.281650 H 2.909796 1.596144 -0.766271 H 2.365110 0.169611 -1.692156 Methanol-30water-NPT-pos-1_04138 FINAL SINGLE POINT ENERGY -115.607866287297 Magnitude (Debye) : 1.65430 O 1.884101 2.081989 -2.475377 H 1.374044 1.611556 -3.133884 C 2.689182 1.203435 -1.768491 H 3.658177 1.170228 -2.266130 H 2.922581 1.618210 -0.773659 H 2.341373 0.175576 -1.690923 Methanol-30water-NPT-pos-1_04139 FINAL SINGLE POINT ENERGY -115.607393956014 Magnitude (Debye) : 1.64695 O 1.881115 2.085922 -2.474079 H 1.376265 1.616483 -3.161650 C 2.688027 1.207124 -1.765415 H 3.653637 1.185513 -2.252405 H 2.930397 1.638887 -0.782556 H 2.313688 0.182945 -1.689128 Methanol-30water-NPT-pos-1_04140 FINAL SINGLE POINT ENERGY -115.606299127139 Magnitude (Debye) : 1.64264 O 1.877481 2.090133 -2.472812 H 1.377749 1.619650 -3.190482 C 2.687848 1.210707 -1.761838 H 3.655077 1.196462 -2.242410 H 2.932390 1.657646 -0.791567 H 2.284153 0.193110 -1.686282 Methanol-30water-NPT-pos-1_04141 FINAL SINGLE POINT ENERGY -115.605343840081 Magnitude (Debye) : 1.63912 O 1.873036 2.094419 -2.471901 H 1.382420 1.624147 -3.214558 C 2.688376 1.214203 -1.757911 H 3.662459 1.201989 -2.236964 H 2.928318 1.674342 -0.798864 H 2.254894 0.206939 -1.681989 Methanol-30water-NPT-pos-1_04142 FINAL SINGLE POINT ENERGY -115.605328918949 Magnitude (Debye) : 1.63636 O 1.867760 2.098641 -2.471564 H 1.392606 1.631857 -3.229932 C 2.689465 1.217673 -1.753890 H 3.673634 1.201464 -2.235611 H 2.918533 1.689090 -0.802677 H 2.227758 0.224453 -1.675961 Methanol-30water-NPT-pos-1_04143 FINAL SINGLE POINT ENERGY -115.606354897759 Magnitude (Debye) : 1.63624 O 1.861787 2.102746 -2.471853 H 1.408642 1.643045 -3.235449 C 2.691070 1.221233 -1.750055 H 3.685120 1.194783 -2.236953 H 2.903840 1.702047 -0.801828 H 2.204076 0.244746 -1.668013 Methanol-30water-NPT-pos-1_04144 FINAL SINGLE POINT ENERGY -115.607739767482 Magnitude (Debye) : 1.64156 O 1.855376 2.106772 -2.472631 H 1.428903 1.656276 -3.233092 C 2.693175 1.225047 -1.746612 H 3.693310 1.182370 -2.239225 H 2.885330 1.713193 -0.796129 H 2.184532 0.266142 -1.658064 Methanol-30water-NPT-pos-1_04145 FINAL SINGLE POINT ENERGY -115.608612154028 Magnitude (Debye) : 1.65482 O 1.848874 2.110836 -2.473577 H 1.450171 1.668564 -3.227826 C 2.695725 1.229304 -1.743639 H 3.695502 1.165099 -2.240829 H 2.864236 1.722232 -0.786482 H 2.169207 0.286559 -1.646127 Methanol-30water-NPT-pos-1_04146 FINAL SINGLE POINT ENERGY -115.608867337637 Magnitude (Debye) : 1.67678 O 1.842647 2.115097 -2.474264 H 1.468620 1.676148 -3.226261 C 2.698570 1.234175 -1.741073 H 3.690512 1.144148 -2.240699 H 2.841879 1.728680 -0.774613 H 2.157775 0.304015 -1.632313 Methanol-30water-NPT-pos-1_04147 FINAL SINGLE POINT ENERGY -115.609060869603 Magnitude (Debye) : 1.70537 O 1.836967 2.119646 -2.474354 H 1.481596 1.676313 -3.233386 C 2.701416 1.239762 -1.738742 H 3.678923 1.120818 -2.238522 H 2.819648 1.732096 -0.762565 H 2.149809 0.317149 -1.616850 Methanol-30water-NPT-pos-1_04148 FINAL SINGLE POINT ENERGY -115.609014329537 Magnitude (Debye) : 1.73608 O 1.831922 2.124388 -2.473817 H 1.489133 1.669360 -3.249047 C 2.703824 1.246064 -1.736418 H 3.662991 1.096351 -2.234792 H 2.798965 1.732337 -0.752139 H 2.145028 0.325547 -1.600112 Methanol-30water-NPT-pos-1_04149 FINAL SINGLE POINT ENERGY -115.608009876555 Magnitude (Debye) : 1.76362 O 1.827454 2.129048 -2.472941 H 1.493539 1.658596 -3.267967 C 2.705261 1.252976 -1.733870 H 3.646126 1.071798 -2.230650 H 2.781229 1.729736 -0.744464 H 2.143369 0.329748 -1.582638 Methanol-30water-NPT-pos-1_04150 FINAL SINGLE POINT ENERGY -115.606395078509 Magnitude (Debye) : 1.78381 O 1.823475 2.133301 -2.472118 H 1.497600 1.648325 -3.283275 C 2.705225 1.260313 -1.730937 H 3.631860 1.048032 -2.227433 H 2.767728 1.725165 -0.739753 H 2.144851 0.330959 -1.565108 Methanol-30water-NPT-pos-1_04151 FINAL SINGLE POINT ENERGY -115.605310052176 Magnitude (Debye) : 1.79464 O 1.819941 2.136895 -2.471649 H 1.503233 1.641939 -3.289770 C 2.703383 1.267833 -1.727573 H 3.622527 1.025941 -2.226015 H 2.759540 1.719955 -0.737303 H 2.149355 0.330631 -1.548287 Methanol-30water-NPT-pos-1_04152 FINAL SINGLE POINT ENERGY -115.605380357854 Magnitude (Debye) : 1.79616 O 1.816873 2.139696 -2.471650 H 1.511043 1.641012 -3.285402 C 2.699665 1.275253 -1.723876 H 3.618355 1.006704 -2.226308 H 2.757444 1.715700 -0.735761 H 2.156443 0.330090 -1.532916 Methanol-30water-NPT-pos-1_04153 FINAL SINGLE POINT ENERGY -115.606245604907 Magnitude (Debye) : 1.78998 O 1.814343 2.141712 -2.472027 H 1.520309 1.645007 -3.271654 C 2.694267 1.282278 -1.720033 H 3.617614 0.991855 -2.227304 H 2.761854 1.713949 -0.733641 H 2.165294 0.330288 -1.519605 Methanol-30water-NPT-pos-1_04154 FINAL SINGLE POINT ENERGY -115.607014738234 Magnitude (Debye) : 1.77912 O 1.812468 2.143094 -2.472479 H 1.529113 1.651285 -3.253383 C 2.687552 1.288661 -1.716226 H 3.617637 0.983033 -2.227610 H 2.772757 1.715855 -0.729998 H 2.174745 0.331685 -1.508724 Methanol-30water-NPT-pos-1_04155 FINAL SINGLE POINT ENERGY -115.607396801939 Magnitude (Debye) : 1.76747 O 1.811374 2.144100 -2.472569 H 1.534782 1.655690 -3.237692 C 2.679948 1.294249 -1.712542 H 3.615964 0.981573 -2.226053 H 2.789657 1.721896 -0.724974 H 2.183412 0.334246 -1.500322 Methanol-30water-NPT-pos-1_04156 FINAL SINGLE POINT ENERGY -115.608003563423 Magnitude (Debye) : 1.75850 O 1.811141 2.144991 -2.471900 H 1.534949 1.654331 -3.230951 C 2.671863 1.299007 -1.708930 H 3.611094 0.988161 -2.222083 H 2.811524 1.731798 -0.719881 H 2.189883 0.337535 -1.494108 Methanol-30water-NPT-pos-1_04157 FINAL SINGLE POINT ENERGY -115.608974087786 Magnitude (Debye) : 1.75361 O 1.811717 2.145868 -2.470364 H 1.528980 1.646131 -3.234786 C 2.663632 1.303006 -1.705232 H 3.602809 1.002644 -2.215928 H 2.836806 1.744692 -0.716749 H 2.192934 0.340910 -1.489501 Methanol-30water-NPT-pos-1_04158 FINAL SINGLE POINT ENERGY -115.609382874545 Magnitude (Debye) : 1.75104 O 1.812903 2.146630 -2.468225 H 1.518459 1.633705 -3.244891 C 2.655500 1.306380 -1.701248 H 3.592173 1.023996 -2.208564 H 2.863563 1.759435 -0.717542 H 2.191759 0.343793 -1.485753 Methanol-30water-NPT-pos-1_04159 FINAL SINGLE POINT ENERGY -115.608821467925 Magnitude (Debye) : 1.74653 O 1.814425 2.147088 -2.465930 H 1.506149 1.621472 -3.254166 C 2.647620 1.309275 -1.696800 H 3.581251 1.050429 -2.201529 H 2.889687 1.774934 -0.723452 H 2.186149 0.345946 -1.482118 Methanol-30water-NPT-pos-1_04160 FINAL SINGLE POINT ENERGY -115.608026026732 Magnitude (Debye) : 1.73569 O 1.816019 2.147114 -2.463884 H 1.494637 1.613290 -3.256496 C 2.640084 1.311804 -1.691788 H 3.572476 1.079649 -2.196543 H 2.913171 1.790400 -0.734471 H 2.176553 0.347636 -1.478004 Methanol-30water-NPT-pos-1_04161 FINAL SINGLE POINT ENERGY -115.607799159507 Magnitude (Debye) : 1.71637 O 1.817478 2.146704 -2.462322 H 1.485537 1.611235 -3.248653 C 2.632978 1.314016 -1.686217 H 3.567732 1.109216 -2.194972 H 2.932356 1.805475 -0.749319 H 2.163989 0.349586 -1.473042 Methanol-30water-NPT-pos-1_04162 FINAL SINGLE POINT ENERGY -115.608147262098 Magnitude (Debye) : 1.68980 O 1.818671 2.145986 -2.461282 H 1.479153 1.615255 -3.230814 C 2.626443 1.315898 -1.680228 H 3.567482 1.136875 -2.197294 H 2.946115 1.820242 -0.765675 H 2.149821 0.352720 -1.467076 Methanol-30water-NPT-pos-1_04163 FINAL SINGLE POINT ENERGY -115.608236763573 Magnitude (Debye) : 1.66067 O 1.819562 2.145212 -2.460599 H 1.474300 1.623116 -3.206532 C 2.620699 1.317406 -1.674073 H 3.570497 1.160730 -2.202873 H 2.953925 1.835093 -0.780670 H 2.135471 0.357811 -1.460086 Methanol-30water-NPT-pos-1_04164 FINAL SINGLE POINT ENERGY -115.607474139977 Magnitude (Debye) : 1.63582 O 1.820209 2.144724 -2.459930 H 1.468355 1.630715 -3.182075 C 2.616007 1.318519 -1.668053 H 3.574382 1.179261 -2.210162 H 2.955782 1.850458 -0.791561 H 2.122145 0.365182 -1.452084 Methanol-30water-NPT-pos-1_04165 FINAL SINGLE POINT ENERGY -115.606498423929 Magnitude (Debye) : 1.62175 O 1.820723 2.144872 -2.458883 H 1.458066 1.633411 -3.164285 C 2.612609 1.319286 -1.662441 H 3.576528 1.191312 -2.217184 H 2.951987 1.866463 -0.796439 H 2.110645 0.374543 -1.443037 Methanol-30water-NPT-pos-1_04166 FINAL SINGLE POINT ENERGY -115.606268817104 Magnitude (Debye) : 1.62179 O 1.821160 2.145851 -2.457249 H 1.441443 1.628643 -3.156761 C 2.610678 1.319841 -1.657409 H 3.574970 1.196098 -2.222038 H 2.942931 1.882656 -0.794720 H 2.101309 0.385026 -1.432823 Methanol-30water-NPT-pos-1_04167 FINAL SINGLE POINT ENERGY -115.606473082786 Magnitude (Debye) : 1.63467 O 1.821426 2.147583 -2.455167 H 1.419452 1.617896 -3.157271 C 2.610276 1.320391 -1.653003 H 3.568894 1.193238 -2.223285 H 2.929011 1.897959 -0.787210 H 2.094081 0.395416 -1.421272 Methanol-30water-NPT-pos-1_04168 FINAL SINGLE POINT ENERGY -115.606427568636 Magnitude (Debye) : 1.65532 O 1.821317 2.149792 -2.453018 H 1.395518 1.605634 -3.159581 C 2.611331 1.321168 -1.649148 H 3.558821 1.182767 -2.220208 H 2.910744 1.910907 -0.775713 H 2.088677 0.404526 -1.408258 Methanol-30water-NPT-pos-1_04169 FINAL SINGLE POINT ENERGY -115.606388478860 Magnitude (Debye) : 1.67738 O 1.820641 2.152175 -2.451187 H 1.373543 1.596543 -3.157398 C 2.613614 1.322362 -1.645680 H 3.546533 1.165108 -2.212929 H 2.888932 1.920042 -0.762423 H 2.084781 0.411596 -1.393824 Methanol-30water-NPT-pos-1_04170 FINAL SINGLE POINT ENERGY -115.607021094639 Magnitude (Debye) : 1.69569 O 1.819310 2.154511 -2.449903 H 1.356344 1.593705 -3.146870 C 2.616749 1.324080 -1.642375 H 3.534733 1.141015 -2.202344 H 2.864777 1.924302 -0.749335 H 2.082187 0.416537 -1.378286 Methanol-30water-NPT-pos-1_04171 FINAL SINGLE POINT ENERGY -115.608414009010 Magnitude (Debye) : 1.70773 O 1.817379 2.156706 -2.449195 H 1.344943 1.597938 -3.127342 C 2.620263 1.326320 -1.639008 H 3.526352 1.111523 -2.189794 H 2.839872 1.923297 -0.737831 H 2.080821 0.419906 -1.362261 Methanol-30water-NPT-pos-1_04172 FINAL SINGLE POINT ENERGY -115.609800619992 Magnitude (Debye) : 1.71428 O 1.815053 2.158799 -2.448889 H 1.338264 1.607631 -3.101364 C 2.623697 1.328979 -1.635424 H 3.523532 1.077988 -2.176475 H 2.816089 1.917438 -0.728446 H 2.080650 0.422628 -1.346599 Methanol-30water-NPT-pos-1_04173 FINAL SINGLE POINT ENERGY -115.610159273379 Magnitude (Debye) : 1.71888 O 1.812680 2.160956 -2.448634 H 1.333123 1.618881 -3.074207 C 2.626711 1.331861 -1.631598 H 3.526698 1.042222 -2.162856 H 2.795391 1.907906 -0.720819 H 2.081531 0.425630 -1.332253 Methanol-30water-NPT-pos-1_04174 FINAL SINGLE POINT ENERGY -115.609410544863 Magnitude (Debye) : 1.72591 O 1.810683 2.163414 -2.447995 H 1.325070 1.626526 -3.052326 C 2.629135 1.334703 -1.627638 H 3.534336 1.006568 -2.148543 H 2.779610 1.896456 -0.713873 H 2.083095 0.429516 -1.320115 Methanol-30water-NPT-pos-1_04175 FINAL SINGLE POINT ENERGY -115.608487996025 Magnitude (Debye) : 1.73805 O 1.809408 2.166328 -2.446648 H 1.310774 1.626743 -3.040181 C 2.630945 1.337221 -1.623738 H 3.543704 0.973725 -2.132685 H 2.770221 1.885041 -0.706268 H 2.084714 0.434408 -1.310860 Methanol-30water-NPT-pos-1_04176 FINAL SINGLE POINT ENERGY -115.607624046139 Magnitude (Debye) : 1.75492 O 1.808954 2.169612 -2.444578 H 1.290727 1.619787 -3.037272 C 2.632196 1.339182 -1.620074 H 3.551931 0.946315 -2.114598 H 2.768160 1.875323 -0.697060 H 2.085549 0.439948 -1.304848 Methanol-30water-NPT-pos-1_04177 FINAL SINGLE POINT ENERGY -115.606393151282 Magnitude (Debye) : 1.77344 O 1.809170 2.172965 -2.442042 H 1.269201 1.609730 -3.038775 C 2.632962 1.340457 -1.616726 H 3.556920 0.926432 -2.094221 H 2.773708 1.868257 -0.686284 H 2.084679 0.445458 -1.302081 Methanol-30water-NPT-pos-1_04178 FINAL SINGLE POINT ENERGY -115.605153157640 Magnitude (Debye) : 1.78921 O 1.809826 2.176047 -2.439358 H 1.251554 1.601576 -3.038956 C 2.633290 1.341042 -1.613635 H 3.557810 0.915307 -2.072289 H 2.786453 1.863943 -0.675127 H 2.081287 0.450195 -1.302248 Methanol-30water-NPT-pos-1_04179 FINAL SINGLE POINT ENERGY -115.604786458155 Magnitude (Debye) : 1.79841 O 1.810752 2.178629 -2.436748 H 1.241817 1.598927 -3.033777 C 2.633176 1.341031 -1.610624 H 3.555100 0.913135 -2.050302 H 2.805338 1.861806 -0.665552 H 2.074857 0.453626 -1.304826 Methanol-30water-NPT-pos-1_04180 FINAL SINGLE POINT ENERGY -115.605601912123 Magnitude (Debye) : 1.79907 O 1.811904 2.180633 -2.434280 H 1.241645 1.603148 -3.021824 C 2.632549 1.340577 -1.607452 H 3.550531 0.919067 -2.030356 H 2.828787 1.860975 -0.659602 H 2.065345 0.455640 -1.309203 Methanol-30water-NPT-pos-1_04181 FINAL SINGLE POINT ENERGY -115.606987618368 Magnitude (Debye) : 1.79159 O 1.813376 2.182148 -2.431864 H 1.250015 1.613204 -3.004415 C 2.631286 1.339842 -1.603890 H 3.546672 0.931388 -2.014847 H 2.854909 1.860667 -0.658717 H 2.053271 0.456588 -1.314781 Methanol-30water-NPT-pos-1_04182 FINAL SINGLE POINT ENERGY -115.607945875839 Magnitude (Debye) : 1.77856 O 1.815397 2.183418 -2.429261 H 1.263251 1.625694 -2.985432 C 2.629254 1.338957 -1.599788 H 3.546091 0.947937 -2.006013 H 2.881731 1.860452 -0.663280 H 2.039659 0.457157 -1.321026 Methanol-30water-NPT-pos-1_04183 FINAL SINGLE POINT ENERGY -115.608161368232 Magnitude (Debye) : 1.76362 O 1.818279 2.184791 -2.426132 H 1.275806 1.635511 -2.970450 C 2.626402 1.337987 -1.595134 H 3.550207 0.966690 -2.005364 H 2.907448 1.860359 -0.672480 H 2.025860 0.458089 -1.327446 Methanol-30water-NPT-pos-1_04184 FINAL SINGLE POINT ENERGY -115.608306437088 Magnitude (Debye) : 1.74998 O 1.822270 2.186585 -2.422183 H 1.282623 1.638079 -2.964381 C 2.622833 1.336921 -1.590085 H 3.558383 0.986199 -2.013211 H 2.930622 1.860833 -0.684481 H 2.013283 0.459889 -1.333555 Methanol-30water-NPT-pos-1_04185 FINAL SINGLE POINT ENERGY -115.608439945732 Magnitude (Debye) : 1.73969 O 1.827362 2.188888 -2.417367 H 1.282419 1.632521 -2.968264 C 2.618825 1.335709 -1.584948 H 3.567957 1.005628 -2.028573 H 2.950290 1.862540 -0.696879 H 2.003119 0.462596 -1.338833 Methanol-30water-NPT-pos-1_04186 FINAL SINGLE POINT ENERGY -115.607626471689 Magnitude (Debye) : 1.73351 O 1.833241 2.191515 -2.411946 H 1.278497 1.622488 -2.978452 C 2.614776 1.334319 -1.580105 H 3.575250 1.024432 -2.049488 H 2.965923 1.866058 -0.707339 H 1.996143 0.465715 -1.342723 Methanol-30water-NPT-pos-1_04187 FINAL SINGLE POINT ENERGY -115.605907556198 Magnitude (Debye) : 1.73068 O 1.839460 2.194167 -2.406317 H 1.276060 1.613555 -2.989236 C 2.611112 1.332787 -1.575914 H 3.576857 1.042023 -2.073516 H 2.977265 1.871549 -0.714226 H 1.992625 0.468311 -1.344673 Methanol-30water-NPT-pos-1_04188 FINAL SINGLE POINT ENERGY -115.604565946105 Magnitude (Debye) : 1.72935 O 1.845616 2.196604 -2.400825 H 1.279288 1.610364 -2.995804 C 2.608217 1.331221 -1.572626 H 3.570596 1.057625 -2.098209 H 2.984156 1.878557 -0.716986 H 1.992396 0.469270 -1.344210 Methanol-30water-NPT-pos-1_04189 FINAL SINGLE POINT ENERGY -115.604643561935 Magnitude (Debye) : 1.72750 O 1.851437 2.198723 -2.395676 H 1.290070 1.615367 -2.995648 C 2.606375 1.329777 -1.570354 H 3.555969 1.070269 -2.121474 H 2.986470 1.886037 -0.716127 H 1.995035 0.467664 -1.341029 Methanol-30water-NPT-pos-1_04190 FINAL SINGLE POINT ENERGY -115.605987394919 Magnitude (Debye) : 1.72363 O 1.856798 2.200578 -2.390909 H 1.307777 1.628547 -2.988963 C 2.605732 1.328606 -1.569073 H 3.534266 1.078871 -2.141849 H 2.984214 1.892624 -0.712854 H 2.000107 0.463107 -1.335098 Methanol-30water-NPT-pos-1_04191 FINAL SINGLE POINT ENERGY -115.607375955124 Magnitude (Debye) : 1.71731 O 1.861722 2.202371 -2.386394 H 1.329331 1.647375 -2.978719 C 2.606263 1.327800 -1.568644 H 3.508419 1.082308 -2.158699 H 2.977696 1.896988 -0.708561 H 2.007325 0.455965 -1.326701 Methanol-30water-NPT-pos-1_04192 FINAL SINGLE POINT ENERGY -115.607789192662 Magnitude (Debye) : 1.70950 O 1.866363 2.204425 -2.381844 H 1.349667 1.667173 -2.970282 C 2.607777 1.327371 -1.568856 H 3.482557 1.079525 -2.172258 H 2.967663 1.898154 -0.704389 H 2.016548 0.447290 -1.316425 Methanol-30water-NPT-pos-1_04193 FINAL SINGLE POINT ENERGY -115.607689528804 Magnitude (Debye) : 1.70214 O 1.870911 2.207077 -2.376920 H 1.363396 1.682729 -2.969654 C 2.609978 1.327247 -1.569478 H 3.461152 1.069727 -2.183365 H 2.955333 1.895713 -0.700938 H 2.027631 0.438515 -1.305077 Methanol-30water-NPT-pos-1_04194 FINAL SINGLE POINT ENERGY -115.608012816970 Magnitude (Debye) : 1.69697 O 1.875428 2.210487 -2.371456 H 1.367860 1.691391 -2.979957 C 2.612575 1.327284 -1.570346 H 3.447794 1.052661 -2.192821 H 2.942331 1.889898 -0.698177 H 2.040242 0.431042 -1.293554 Methanol-30water-NPT-pos-1_04195 FINAL SINGLE POINT ENERGY -115.608231426304 Magnitude (Debye) : 1.69434 O 1.879732 2.214513 -2.365623 H 1.365092 1.695029 -2.998858 C 2.615396 1.327283 -1.571431 H 3.444036 1.028954 -2.200624 H 2.930518 1.881501 -0.695550 H 2.053734 0.425886 -1.282723 Methanol-30water-NPT-pos-1_04196 FINAL SINGLE POINT ENERGY -115.607556190778 Magnitude (Debye) : 1.69313 O 1.883512 2.218822 -2.359826 H 1.360162 1.698322 -3.020185 C 2.618443 1.327010 -1.572846 H 3.449006 1.000278 -2.205649 H 2.921745 1.871642 -0.692275 H 2.067118 0.423468 -1.273314 Methanol-30water-NPT-pos-1_04197 FINAL SINGLE POINT ENERGY -115.606465865493 Magnitude (Debye) : 1.69150 O 1.886511 2.223074 -2.354468 H 1.358036 1.705657 -3.037618 C 2.621845 1.326240 -1.574766 H 3.460042 0.969167 -2.206101 H 2.917560 1.861412 -0.687788 H 2.079133 0.423594 -1.265854 Methanol-30water-NPT-pos-1_04198 FINAL SINGLE POINT ENERGY -115.606123560199 Magnitude (Debye) : 1.68796 O 1.888626 2.227035 -2.349804 H 1.361786 1.719491 -3.047046 C 2.625788 1.324801 -1.577312 H 3.473849 0.938531 -2.200366 H 2.918960 1.851537 -0.682180 H 2.088403 0.425594 -1.260643 Methanol-30water-NPT-pos-1_04199 FINAL SINGLE POINT ENERGY -115.606999632011 Magnitude (Debye) : 1.68187 O 1.889928 2.230601 -2.345892 H 1.372123 1.740022 -3.047375 C 2.630435 1.322606 -1.580480 H 3.487500 0.911105 -2.187693 H 2.926264 1.842223 -0.676381 H 2.093648 0.428582 -1.257772 Methanol-30water-NPT-pos-1_04200 FINAL SINGLE POINT ENERGY -115.608485020070 Magnitude (Debye) : 1.67402 O 1.890645 2.233808 -2.342589 H 1.387396 1.765254 -3.040713 C 2.635878 1.319654 -1.584126 H 3.499020 0.888994 -2.168509 H 2.939134 1.833231 -0.671942 H 2.093926 0.431781 -1.257197 Methanol-30water-NPT-pos-1_04201 FINAL SINGLE POINT ENERGY -115.609445497832 Magnitude (Debye) : 1.66679 O 1.891140 2.236817 -2.339551 H 1.403800 1.791266 -3.032229 C 2.642090 1.316000 -1.588004 H 3.507654 0.873379 -2.144432 H 2.956706 1.824126 -0.670515 H 2.088845 0.434797 -1.258825 Methanol-30water-NPT-pos-1_04202 FINAL SINGLE POINT ENERGY -115.609607732372 Magnitude (Debye) : 1.66311 O 1.891839 2.239846 -2.336319 H 1.416394 1.813206 -3.028866 C 2.648903 1.311735 -1.591820 H 3.513926 0.864345 -2.118125 H 2.977770 1.814570 -0.673274 H 2.078700 0.437743 -1.262574 Methanol-30water-NPT-pos-1_04203 FINAL SINGLE POINT ENERGY -115.609618855783 Magnitude (Debye) : 1.66424 O 1.893083 2.243047 -2.332539 H 1.421598 1.827540 -3.035855 C 2.656008 1.306969 -1.595291 H 3.519517 0.860895 -2.093005 H 3.000968 1.804539 -0.680497 H 2.064477 0.441160 -1.268385 Methanol-30water-NPT-pos-1_04204 FINAL SINGLE POINT ENERGY -115.609302729586 Magnitude (Debye) : 1.66886 O 1.894961 2.246377 -2.328229 H 1.419803 1.834246 -3.052755 C 2.663012 1.301825 -1.598207 H 3.526780 0.861208 -2.072756 H 3.024974 1.794421 -0.691427 H 2.047730 0.445749 -1.276166 Methanol-30water-NPT-pos-1_04205 FINAL SINGLE POINT ENERGY -115.607988972020 Magnitude (Debye) : 1.67417 O 1.897334 2.249617 -2.323765 H 1.415049 1.836406 -3.073571 C 2.669532 1.296414 -1.600479 H 3.537768 0.863244 -2.060601 H 3.048635 1.784944 -0.704427 H 2.030327 0.452043 -1.285723 Methanol-30water-NPT-pos-1_04206 FINAL SINGLE POINT ENERGY -115.606158500318 Magnitude (Debye) : 1.67787 O 1.900001 2.252520 -2.319628 H 1.412195 1.837797 -3.090795 C 2.675313 1.290814 -1.602158 H 3.553010 0.865495 -2.058533 H 3.071042 1.776955 -0.717409 H 2.014135 0.460114 -1.296690 Methanol-30water-NPT-pos-1_04207 FINAL SINGLE POINT ENERGY -115.605027728700 Magnitude (Debye) : 1.67929 O 1.902826 2.254906 -2.316171 H 1.414696 1.841137 -3.098870 C 2.680310 1.285064 -1.603420 H 3.570812 0.867464 -2.066876 H 3.091500 1.771094 -0.728447 H 2.000713 0.469412 -1.308503 Methanol-30water-NPT-pos-1_04208 FINAL SINGLE POINT ENERGY -115.605118184665 Magnitude (Debye) : 1.67951 O 1.905787 2.256703 -2.313540 H 1.423846 1.847538 -3.095539 C 2.684688 1.279213 -1.604512 H 3.587697 0.869558 -2.084428 H 3.109427 1.767500 -0.736356 H 1.991076 0.478748 -1.320418 Methanol-30water-NPT-pos-1_04209 FINAL SINGLE POINT ENERGY -115.605988121700 Magnitude (Debye) : 1.68077 O 1.908971 2.257942 -2.311651 H 1.438684 1.856442 -3.082103 C 2.688740 1.273363 -1.605678 H 3.599666 0.872564 -2.109037 H 3.124256 1.765678 -0.740981 H 1.985603 0.486454 -1.331582 Methanol-30water-NPT-pos-1_04210 FINAL SINGLE POINT ENERGY -115.606703775053 Magnitude (Debye) : 1.68562 O 1.912566 2.258754 -2.310197 H 1.456092 1.865630 -3.063336 C 2.692768 1.267685 -1.607118 H 3.603440 0.877138 -2.138220 H 3.135457 1.764608 -0.743060 H 1.984125 0.490697 -1.341156 Methanol-30water-NPT-pos-1_04211 FINAL SINGLE POINT ENERGY -115.606956908332 Magnitude (Debye) : 1.69589 O 1.916826 2.259343 -2.308691 H 1.471366 1.871598 -3.046616 C 2.696992 1.262388 -1.608967 H 3.597220 0.883513 -2.169667 H 3.142666 1.763029 -0.743795 H 1.986204 0.489921 -1.348466 Methanol-30water-NPT-pos-1_04212 FINAL SINGLE POINT ENERGY -115.607601880126 Magnitude (Debye) : 1.71159 O 1.921965 2.259902 -2.306667 H 1.480011 1.870971 -3.039022 C 2.701482 1.257659 -1.611305 H 3.581006 0.891385 -2.201578 H 3.145876 1.759780 -0.744351 H 1.991487 0.483289 -1.353156 Methanol-30water-NPT-pos-1_04213 FINAL SINGLE POINT ENERGY -115.608872878735 Magnitude (Debye) : 1.73061 O 1.927991 2.260483 -2.303969 H 1.480523 1.862852 -3.042773 C 2.706137 1.253620 -1.614164 H 3.556597 0.899925 -2.232897 H 3.145573 1.754075 -0.745478 H 1.999958 0.470956 -1.355270 Methanol-30water-NPT-pos-1_04214 FINAL SINGLE POINT ENERGY -115.609451159693 Magnitude (Debye) : 1.74928 O 1.934647 2.260939 -2.300864 H 1.475451 1.849801 -3.053499 C 2.710705 1.250301 -1.617541 H 3.527316 0.907869 -2.263408 H 3.142765 1.745645 -0.747327 H 2.011923 0.454055 -1.355222 Methanol-30water-NPT-pos-1_04215 FINAL SINGLE POINT ENERGY -115.608653129868 Magnitude (Debye) : 1.76340 O 1.941529 2.261021 -2.297819 H 1.469364 1.836155 -3.063681 C 2.714855 1.247634 -1.621401 H 3.497374 0.913740 -2.293576 H 3.138899 1.734725 -0.749468 H 2.027748 0.434380 -1.353684 Methanol-30water-NPT-pos-1_04216 FINAL SINGLE POINT ENERGY -115.607425102618 Magnitude (Debye) : 1.76987 O 1.948253 2.260521 -2.295230 H 1.466269 1.825797 -3.066951 C 2.718283 1.245473 -1.625705 H 3.470873 0.916224 -2.324015 H 3.135667 1.721916 -0.751128 H 2.047512 0.413936 -1.351425 Methanol-30water-NPT-pos-1_04217 FINAL SINGLE POINT ENERGY -115.606985845493 Magnitude (Debye) : 1.76771 O 1.954538 2.259333 -2.293285 H 1.468358 1.821026 -3.060094 C 2.720838 1.243615 -1.630458 H 3.450721 0.914591 -2.354687 H 3.134734 1.707942 -0.751594 H 2.070760 0.394510 -1.349173 Methanol-30water-NPT-pos-1_04218 FINAL SINGLE POINT ENERGY -115.607466676375 Magnitude (Debye) : 1.75796 O 1.960237 2.257478 -2.291952 H 1.475681 1.822229 -3.043457 C 2.722586 1.241833 -1.635721 H 3.438032 0.908966 -2.384324 H 3.137431 1.693405 -0.750676 H 2.096422 0.377367 -1.347517 Methanol-30water-NPT-pos-1_04219 FINAL SINGLE POINT ENERGY -115.607905182697 Magnitude (Debye) : 1.74339 O 1.965355 2.255095 -2.290980 H 1.486068 1.827791 -3.020859 C 2.723791 1.239916 -1.641586 H 3.432319 0.900245 -2.410574 H 3.144519 1.678622 -0.749004 H 2.122894 0.363115 -1.346849 Methanol-30water-NPT-pos-1_04220 FINAL SINGLE POINT ENERGY -115.607492193205 Magnitude (Debye) : 1.72810 O 1.970038 2.252434 -2.289937 H 1.495331 1.834299 -2.999040 C 2.724838 1.237698 -1.648109 H 3.432217 0.889745 -2.430777 H 3.156095 1.663634 -0.747984 H 2.148231 0.351726 -1.347345 Methanol-30water-NPT-pos-1_04221 FINAL SINGLE POINT ENERGY -115.606836231027 Magnitude (Debye) : 1.71652 O 1.974505 2.249780 -2.288347 H 1.498527 1.837691 -2.985557 C 2.726138 1.235069 -1.655279 H 3.436214 0.878812 -2.442851 H 3.171671 1.648370 -0.749399 H 2.170421 0.342712 -1.348995 Methanol-30water-NPT-pos-1_04222 FINAL SINGLE POINT ENERGY -115.607044801346 Magnitude (Debye) : 1.71145 O 1.978878 2.247311 -2.285966 H 1.492806 1.835688 -2.984605 C 2.728059 1.231960 -1.663009 H 3.443121 0.868529 -2.445880 H 3.190374 1.632849 -0.754857 H 2.187682 0.335415 -1.351676 Methanol-30water-NPT-pos-1_04223 FINAL SINGLE POINT ENERGY -115.607635929618 Magnitude (Debye) : 1.71234 O 1.983035 2.244988 -2.282970 H 1.479741 1.829626 -2.993914 C 2.730873 1.228310 -1.671162 H 3.452271 0.859548 -2.440339 H 3.211160 1.617323 -0.765292 H 2.198737 0.329336 -1.355240 Methanol-30water-NPT-pos-1_04224 FINAL SINGLE POINT ENERGY -115.607650417993 Magnitude (Debye) : 1.71542 O 1.986675 2.242617 -2.279833 H 1.464227 1.823320 -3.006667 C 2.734719 1.224051 -1.679558 H 3.463546 0.852010 -2.428039 H 3.232997 1.602308 -0.780656 H 2.203005 0.324393 -1.359605 Methanol-30water-NPT-pos-1_04225 FINAL SINGLE POINT ENERGY -115.607339925817 Magnitude (Debye) : 1.71601 O 1.989504 2.240006 -2.277042 H 1.451452 1.820515 -3.015902 C 2.739588 1.219100 -1.688003 H 3.477262 0.845557 -2.411860 H 3.254986 1.588538 -0.799854 H 2.200661 0.320977 -1.364797 Methanol-30water-NPT-pos-1_04226 FINAL SINGLE POINT ENERGY -115.607531126876 Magnitude (Debye) : 1.71103 O 1.991353 2.237048 -2.274919 H 1.444904 1.823409 -3.017208 C 2.745349 1.213377 -1.696304 H 3.493898 0.839466 -2.395249 H 3.276406 1.576854 -0.820945 H 2.192582 0.319798 -1.370941 Methanol-30water-NPT-pos-1_04227 FINAL SINGLE POINT ENERGY -115.608540699029 Magnitude (Debye) : 1.70003 O 1.992225 2.233744 -2.273571 H 1.445714 1.832310 -3.009476 C 2.751805 1.206822 -1.704308 H 3.513641 0.832910 -2.381517 H 3.296655 1.568034 -0.841578 H 2.180173 0.321576 -1.378189 Methanol-30water-NPT-pos-1_04228 FINAL SINGLE POINT ENERGY -115.609753020120 Magnitude (Debye) : 1.68530 O 1.992299 2.230192 -2.272884 H 1.452471 1.845678 -2.994976 C 2.758765 1.199420 -1.711925 H 3.535859 0.825305 -2.373115 H 3.315110 1.562596 -0.859570 H 2.165136 0.326710 -1.386627 Methanol-30water-NPT-pos-1_04229 FINAL SINGLE POINT ENERGY -115.610110182066 Magnitude (Debye) : 1.67131 O 1.991918 2.226573 -2.272531 H 1.461274 1.860339 -2.979148 C 2.766108 1.191211 -1.719132 H 3.558825 0.816545 -2.371174 H 3.330973 1.560602 -0.873459 H 2.149212 0.335023 -1.396185 Methanol-30water-NPT-pos-1_04230 FINAL SINGLE POINT ENERGY -115.609544498430 Magnitude (Debye) : 1.66313 O 1.991535 2.223104 -2.272059 H 1.466659 1.872269 -2.969315 C 2.773799 1.182314 -1.725954 H 3.579952 0.807004 -2.375547 H 3.343241 1.561572 -0.882803 H 2.133958 0.345655 -1.406589 Methanol-30water-NPT-pos-1_04231 FINAL SINGLE POINT ENERGY -115.609091725200 Magnitude (Debye) : 1.66404 O 1.991532 2.219939 -2.271114 H 1.464339 1.878437 -2.971154 C 2.781860 1.172926 -1.732445 H 3.596444 0.797341 -2.385215 H 3.350858 1.564541 -0.888122 H 2.120586 0.357133 -1.417363 Methanol-30water-NPT-pos-1_04232 FINAL SINGLE POINT ENERGY -115.608880240157 Magnitude (Debye) : 1.67421 O 1.992018 2.217056 -2.269708 H 1.454435 1.878730 -2.984541 C 2.790306 1.163299 -1.738667 H 3.606018 0.788236 -2.398801 H 3.353000 1.568253 -0.890539 H 2.109925 0.367596 -1.427900 Methanol-30water-NPT-pos-1_04233 FINAL SINGLE POINT ENERGY -115.608060739533 Magnitude (Debye) : 1.69104 O 1.992814 2.214268 -2.268215 H 1.441513 1.875740 -3.003537 C 2.799083 1.153706 -1.744680 H 3.607410 0.780192 -2.414991 H 3.349362 1.571390 -0.891326 H 2.102485 0.375147 -1.437576 Methanol-30water-NPT-pos-1_04234 FINAL SINGLE POINT ENERGY -115.606815834128 Magnitude (Debye) : 1.71067 O 1.993643 2.211354 -2.267108 H 1.431391 1.872710 -3.020579 C 2.808023 1.144393 -1.750526 H 3.600617 0.773423 -2.432835 H 3.340347 1.572807 -0.891499 H 2.098612 0.378221 -1.445899 Methanol-30water-NPT-pos-1_04235 FINAL SINGLE POINT ENERGY -115.606126352995 Magnitude (Debye) : 1.72973 O 1.994301 2.208151 -2.266726 H 1.428376 1.871974 -3.030096 C 2.816834 1.135554 -1.756222 H 3.586898 0.767813 -2.451918 H 3.327103 1.571677 -0.891592 H 2.098638 0.375864 -1.452624 Methanol-30water-NPT-pos-1_04236 FINAL SINGLE POINT ENERGY -115.606481575718 Magnitude (Debye) : 1.74606 O 1.994722 2.204587 -2.267187 H 1.434225 1.874460 -3.029893 C 2.825116 1.127320 -1.761763 H 3.568545 0.762947 -2.472385 H 3.311392 1.567566 -0.891599 H 2.102925 0.367840 -1.457807 Methanol-30water-NPT-pos-1_04237 FINAL SINGLE POINT ENERGY -115.607349046128 Magnitude (Debye) : 1.75867 O 1.994988 2.200665 -2.268370 H 1.447942 1.879639 -3.021406 C 2.832420 1.119755 -1.767127 H 3.548388 0.758262 -2.494733 H 3.295347 1.560407 -0.891101 H 2.111783 0.354550 -1.461763 Methanol-30water-NPT-pos-1_04238 FINAL SINGLE POINT ENERGY -115.607678140414 Magnitude (Debye) : 1.76757 O 1.995323 2.196462 -2.269915 H 1.465895 1.885600 -3.009591 C 2.838333 1.112865 -1.772306 H 3.529107 0.753305 -2.519340 H 3.281141 1.550393 -0.889546 H 2.125311 0.336845 -1.464987 Methanol-30water-NPT-pos-1_04239 FINAL SINGLE POINT ENERGY -115.607192393701 Magnitude (Debye) : 1.77339 O 1.996055 2.192105 -2.271293 H 1.482616 1.889454 -3.001955 C 2.842573 1.106608 -1.777339 H 3.512585 0.748018 -2.545887 H 3.270673 1.537819 -0.886616 H 2.143248 0.315794 -1.468040 Methanol-30water-NPT-pos-1_04240 FINAL SINGLE POINT ENERGY -115.606838019359 Magnitude (Debye) : 1.77687 O 1.997474 2.187702 -2.272006 H 1.493161 1.888600 -3.005425 C 2.845040 1.100902 -1.782323 H 3.499627 0.742882 -2.573026 H 3.265304 1.522940 -0.882551 H 2.164916 0.292504 -1.471463 Methanol-30water-NPT-pos-1_04241 FINAL SINGLE POINT ENERGY -115.606984346678 Magnitude (Debye) : 1.77874 O 1.999630 2.183241 -2.271882 H 1.496382 1.882559 -3.021680 C 2.845817 1.095646 -1.787394 H 3.490160 0.738798 -2.598573 H 3.265721 1.505908 -0.878280 H 2.189244 0.268005 -1.475712 Methanol-30water-NPT-pos-1_04242 FINAL SINGLE POINT ENERGY -115.606673486887 Magnitude (Debye) : 1.77939 O 2.002280 2.178557 -2.271173 H 1.495716 1.873440 -3.045696 C 2.845111 1.090729 -1.792680 H 3.483702 0.736787 -2.620121 H 3.271936 1.486821 -0.875279 H 2.214879 0.243209 -1.481122 Methanol-30water-NPT-pos-1_04243 FINAL SINGLE POINT ENERGY -115.605714976794 Magnitude (Debye) : 1.77841 O 2.005056 2.173444 -2.270318 H 1.496407 1.864406 -3.069473 C 2.843199 1.086040 -1.798263 H 3.479821 0.737680 -2.635728 H 3.283409 1.465826 -0.875202 H 2.240326 0.218924 -1.487912 Methanol-30water-NPT-pos-1_04244 FINAL SINGLE POINT ENERGY -115.605153349907 Magnitude (Debye) : 1.77480 O 2.007653 2.167756 -2.269684 H 1.502585 1.858019 -3.086359 C 2.840381 1.081467 -1.804166 H 3.478391 0.741896 -2.644421 H 3.299212 1.443236 -0.879444 H 2.264101 0.195893 -1.496212 Methanol-30water-NPT-pos-1_04245 FINAL SINGLE POINT ENERGY -115.605817177129 Magnitude (Debye) : 1.76766 O 2.009899 2.161453 -2.269443 H 1.516092 1.855557 -3.093033 C 2.836942 1.076898 -1.810350 H 3.479674 0.749344 -2.646417 H 3.318200 1.419595 -0.888787 H 2.284849 0.174805 -1.506091 Methanol-30water-NPT-pos-1_04246 FINAL SINGLE POINT ENERGY -115.607459679784 Magnitude (Debye) : 1.75671 O 2.011763 2.154597 -2.269543 H 1.536359 1.856929 -3.089917 C 2.833125 1.072218 -1.816727 H 3.484253 0.759429 -2.643083 H 3.339143 1.395675 -0.903169 H 2.301436 0.156280 -1.517582 Methanol-30water-NPT-pos-1_04247 FINAL SINGLE POINT ENERGY -115.608934876436 Magnitude (Debye) : 1.74272 O 2.013341 2.147338 -2.269716 H 1.560616 1.860772 -3.081082 C 2.829128 1.067314 -1.823194 H 3.492835 0.771169 -2.636634 H 3.360819 1.372419 -0.921646 H 2.313009 0.140807 -1.530691 Methanol-30water-NPT-pos-1_04248 FINAL SINGLE POINT ENERGY -115.609416408036 Magnitude (Debye) : 1.72754 O 2.014831 2.139900 -2.269521 H 1.584488 1.864772 -3.073543 C 2.825122 1.062084 -1.829661 H 3.505921 0.783410 -2.629587 H 3.382089 1.350829 -0.942528 H 2.319032 0.128667 -1.545405 Methanol-30water-NPT-pos-1_04249 FINAL SINGLE POINT ENERGY -115.609325834466 Magnitude (Debye) : 1.71359 O 2.016443 2.132520 -2.268498 H 1.603540 1.866563 -3.074862 C 2.821293 1.056433 -1.836100 H 3.523375 0.795088 -2.624073 H 3.401897 1.331820 -0.963695 H 2.319306 0.119868 -1.561686 Methanol-30water-NPT-pos-1_04250 FINAL SINGLE POINT ENERGY -115.609302208985 Magnitude (Debye) : 1.70279 O 2.018250 2.125358 -2.266447 H 1.615648 1.865181 -3.088699 C 2.817873 1.050288 -1.842557 H 3.544085 0.805422 -2.621281 H 3.419207 1.316059 -0.983029 H 2.313966 0.114124 -1.579452 Methanol-30water-NPT-pos-1_04251 FINAL SINGLE POINT ENERGY -115.608811212718 Magnitude (Debye) : 1.69567 O 2.020116 2.118446 -2.263602 H 1.622193 1.861831 -3.111913 C 2.815146 1.043597 -1.849135 H 3.565963 0.813952 -2.621313 H 3.432921 1.303830 -0.998830 H 2.303468 0.110900 -1.598557 Methanol-30water-NPT-pos-1_04252 FINAL SINGLE POINT ENERGY -115.607386224769 Magnitude (Debye) : 1.69131 O 2.021790 2.111741 -2.260485 H 1.626569 1.858943 -3.136873 C 2.813418 1.036344 -1.855946 H 3.586364 0.820442 -2.623497 H 3.441871 1.294971 -1.010063 H 2.288571 0.109518 -1.618796 Methanol-30water-NPT-pos-1_04253 FINAL SINGLE POINT ENERGY -115.605909939172 Magnitude (Debye) : 1.68828 O 2.023053 2.105216 -2.257625 H 1.631900 1.858732 -3.156015 C 2.812952 1.028549 -1.863067 H 3.602739 0.824748 -2.626890 H 3.444932 1.288906 -1.016396 H 2.270326 0.109304 -1.639923 Methanol-30water-NPT-pos-1_04254 FINAL SINGLE POINT ENERGY -115.605533261389 Magnitude (Debye) : 1.68568 O 2.023795 2.098894 -2.255373 H 1.639886 1.862462 -3.164581 C 2.813908 1.020260 -1.870515 H 3.613215 0.826726 -2.630710 H 3.441226 1.284739 -1.018038 H 2.250039 0.109716 -1.661678 Methanol-30water-NPT-pos-1_04255 FINAL SINGLE POINT ENERGY -115.606633742564 Magnitude (Debye) : 1.68350 O 2.024016 2.092846 -2.253856 H 1.650611 1.870342 -3.161381 C 2.816281 1.011541 -1.878236 H 3.616969 0.826208 -2.634605 H 3.430320 1.281397 -1.015527 H 2.229202 0.110402 -1.683811 Methanol-30water-NPT-pos-1_04256 FINAL SINGLE POINT ENERGY -115.608467337098 Magnitude (Debye) : 1.68240 O 2.023822 2.087174 -2.252962 H 1.662667 1.881628 -3.148823 C 2.819890 1.002463 -1.886116 H 3.614387 0.823009 -2.638762 H 3.412381 1.277754 -1.009557 H 2.209375 0.111160 -1.706087 Methanol-30water-NPT-pos-1_04257 FINAL SINGLE POINT ENERGY -115.609799447618 Magnitude (Debye) : 1.68341 O 2.023408 2.082004 -2.252355 H 1.673376 1.894826 -3.132642 C 2.824387 0.993108 -1.893990 H 3.607028 0.816971 -2.643889 H 3.388226 1.272739 -1.000870 H 2.192023 0.111815 -1.728281 Methanol-30water-NPT-pos-1_04258 FINAL SINGLE POINT ENERGY -115.610114234894 Magnitude (Debye) : 1.68742 O 2.023029 2.077459 -2.251564 H 1.679387 1.908111 -3.120628 C 2.829322 0.983574 -1.901674 H 3.597335 0.808029 -2.651035 H 3.359266 1.265406 -0.990234 H 2.178330 0.112074 -1.750184 Methanol-30water-NPT-pos-1_04259 FINAL SINGLE POINT ENERGY -115.610041461986 Magnitude (Debye) : 1.69439 O 2.022906 2.073624 -2.250192 H 1.678042 1.920093 -3.119219 C 2.834209 0.973977 -1.909003 H 3.588064 0.796304 -2.661184 H 3.327343 1.254971 -0.978448 H 2.169041 0.111427 -1.771602 Methanol-30water-NPT-pos-1_04260 FINAL SINGLE POINT ENERGY -115.609815713846 Magnitude (Debye) : 1.70300 O 2.023126 2.070491 -2.248183 H 1.669041 1.930507 -3.129217 C 2.838617 0.964439 -1.915872 H 3.581513 0.782226 -2.674668 H 3.294509 1.240845 -0.966364 H 2.164371 0.109132 -1.792376 Methanol-30water-NPT-pos-1_04261 FINAL SINGLE POINT ENERGY -115.608857942731 Magnitude (Debye) : 1.71113 O 2.023618 2.067978 -2.245871 H 1.654727 1.940030 -3.145103 C 2.842233 0.955070 -1.922286 H 3.578865 0.766628 -2.690668 H 3.262818 1.222660 -0.954863 H 2.164014 0.104307 -1.812410 Methanol-30water-NPT-pos-1_04262 FINAL SINGLE POINT ENERGY -115.607150346496 Magnitude (Debye) : 1.71695 O 2.024249 2.065975 -2.243732 H 1.638625 1.949472 -3.158872 C 2.844893 0.945959 -1.928360 H 3.580014 0.750725 -2.707183 H 3.234159 1.200296 -0.944791 H 2.167266 0.096119 -1.831714 Methanol-30water-NPT-pos-1_04263 FINAL SINGLE POINT ENERGY -115.605697479738 Magnitude (Debye) : 1.71956 O 2.024918 2.064377 -2.242142 H 1.623832 1.959207 -3.164043 C 2.846539 0.937160 -1.934274 H 3.583945 0.735939 -2.721555 H 3.210127 1.173894 -0.936866 H 2.173224 0.084029 -1.850426 Methanol-30water-NPT-pos-1_04264 FINAL SINGLE POINT ENERGY -115.605389774454 Magnitude (Debye) : 1.71898 O 2.025604 2.063091 -2.241257 H 1.612193 1.969086 -3.157446 C 2.847158 0.928681 -1.940216 H 3.589344 0.723647 -2.731261 H 3.191917 1.143860 -0.931606 H 2.181014 0.068026 -1.868808 Methanol-30water-NPT-pos-1_04265 FINAL SINGLE POINT ENERGY -115.606294334763 Magnitude (Debye) : 1.71590 O 2.026371 2.062032 -2.240995 H 1.604010 1.978558 -3.139560 C 2.846737 0.920487 -1.946319 H 3.595144 0.714962 -2.734594 H 3.180258 1.110841 -0.929302 H 2.189950 0.048749 -1.887218 Methanol-30water-NPT-pos-1_04266 FINAL SINGLE POINT ENERGY -115.607600355717 Magnitude (Debye) : 1.71155 O 2.027381 2.061122 -2.241047 H 1.597943 1.986821 -3.114378 C 2.845242 0.912512 -1.952641 H 3.600860 0.710597 -2.731045 H 3.175383 1.075685 -0.930024 H 2.199577 0.027441 -1.906055 Methanol-30water-NPT-pos-1_04267 FINAL SINGLE POINT ENERGY -115.608425203734 Magnitude (Debye) : 1.70764 O 2.028878 2.060301 -2.240926 H 1.591147 1.992979 -3.088722 C 2.842632 0.904673 -1.959153 H 3.606735 0.710824 -2.721410 H 3.177028 1.039380 -0.933659 H 2.209592 0.005720 -1.925697 Methanol-30water-NPT-pos-1_04268 FINAL SINGLE POINT ENERGY -115.608820622998 Magnitude (Debye) : 1.70565 O 2.031135 2.059522 -2.240112 H 1.580187 1.996235 -3.070034 C 2.838871 0.896901 -1.965753 H 3.613681 0.715523 -2.707611 H 3.184450 1.002982 -0.939951 H 2.219701 -0.014749 -1.946453 Methanol-30water-NPT-pos-1_04269 FINAL SINGLE POINT ENERGY -115.609252250446 Magnitude (Debye) : 1.70617 O 2.034311 2.058735 -2.238299 H 1.563081 1.996131 -3.062388 C 2.833965 0.889148 -1.972300 H 3.622972 0.724304 -2.692234 H 3.196461 0.967532 -0.948549 H 2.229492 -0.032577 -1.968523 Methanol-30water-NPT-pos-1_04270 FINAL SINGLE POINT ENERGY -115.609368050559 Magnitude (Debye) : 1.70881 O 2.038341 2.057881 -2.235569 H 1.541100 1.992671 -3.063680 C 2.828006 0.881407 -1.978663 H 3.635633 0.736679 -2.677823 H 3.211505 0.933989 -0.959026 H 2.238374 -0.046903 -1.992008 Methanol-30water-NPT-pos-1_04271 FINAL SINGLE POINT ENERGY -115.608577708126 Magnitude (Debye) : 1.71227 O 2.042971 2.056900 -2.232294 H 1.518203 1.986234 -3.067387 C 2.821224 0.873707 -1.984778 H 3.651719 0.752192 -2.666147 H 3.227784 0.903152 -0.970895 H 2.245588 -0.057509 -2.016931 Methanol-30water-NPT-pos-1_04272 FINAL SINGLE POINT ENERGY -115.607284698044 Magnitude (Debye) : 1.71487 O 2.047901 2.055735 -2.228874 H 1.498783 1.977396 -3.066682 C 2.814002 0.866120 -1.990673 H 3.669857 0.770411 -2.657830 H 3.243404 0.875603 -0.983599 H 2.250301 -0.064792 -2.043287 Methanol-30water-NPT-pos-1_04273 FINAL SINGLE POINT ENERGY -115.606299799642 Magnitude (Debye) : 1.71547 O 2.052894 2.054345 -2.225574 H 1.485909 1.966807 -3.057144 C 2.806835 0.858756 -1.996441 H 3.687453 0.790799 -2.652534 H 3.256538 0.851662 -0.996515 H 2.251746 -0.069574 -2.071057 Methanol-30water-NPT-pos-1_04274 FINAL SINGLE POINT ENERGY -115.606168557824 Magnitude (Debye) : 1.71418 O 2.057820 2.052706 -2.222471 H 1.480597 1.955100 -3.037545 C 2.800237 0.851744 -2.002195 H 3.701467 0.812582 -2.649507 H 3.265572 0.831376 -1.008939 H 2.249412 -0.072754 -2.100197 Methanol-30water-NPT-pos-1_04275 FINAL SINGLE POINT ENERGY -115.606664196616 Magnitude (Debye) : 1.71243 O 2.062671 2.050819 -2.219457 H 1.481611 1.942794 -3.009823 C 2.794643 0.845199 -2.008033 H 3.709324 0.834732 -2.648100 H 3.269257 0.814522 -1.020098 H 2.243239 -0.074924 -2.130574 Methanol-30water-NPT-pos-1_04276 FINAL SINGLE POINT ENERGY -115.607129929924 Magnitude (Debye) : 1.71262 O 2.067564 2.048727 -2.216256 H 1.485500 1.930170 -2.978729 C 2.790342 0.839196 -2.014016 H 3.709603 0.856048 -2.648079 H 3.266815 0.800623 -1.029168 H 2.233710 -0.076093 -2.161888 Methanol-30water-NPT-pos-1_04277 FINAL SINGLE POINT ENERGY -115.607259670646 Magnitude (Debye) : 1.71732 O 2.072698 2.046514 -2.212497 H 1.487241 1.917215 -2.950712 C 2.787451 0.833756 -2.020173 H 3.702387 0.875298 -2.649706 H 3.258002 0.788985 -1.035350 H 2.221807 -0.075685 -2.193605 Methanol-30water-NPT-pos-1_04278 FINAL SINGLE POINT ENERGY -115.607461357577 Magnitude (Debye) : 1.72802 O 2.078235 2.044288 -2.207872 H 1.482212 1.903863 -2.931222 C 2.785909 0.828855 -2.026484 H 3.689319 0.891348 -2.653689 H 3.243076 0.778755 -1.038022 H 2.208784 -0.072810 -2.224943 Methanol-30water-NPT-pos-1_04279 FINAL SINGLE POINT ENERGY -115.607765762589 Magnitude (Debye) : 1.74413 O 2.084128 2.042134 -2.202347 H 1.469019 1.890566 -2.921370 C 2.785520 0.824454 -2.032885 H 3.673320 0.903284 -2.660996 H 3.222711 0.769002 -1.036939 H 2.195865 -0.066693 -2.254950 Methanol-30water-NPT-pos-1_04280 FINAL SINGLE POINT ENERGY -115.607506800282 Magnitude (Debye) : 1.76290 O 2.090073 2.040089 -2.196196 H 1.450468 1.878590 -2.917260 C 2.786019 0.820528 -2.039267 H 3.657950 0.910480 -2.672520 H 3.197889 0.758812 -1.032434 H 2.183959 -0.057058 -2.282654 Methanol-30water-NPT-pos-1_04281 FINAL SINGLE POINT ENERGY -115.606591268426 Magnitude (Debye) : 1.78043 O 2.095651 2.038157 -2.189828 H 1.431519 1.869606 -2.912842 C 2.787162 0.817079 -2.045499 H 3.646417 0.912596 -2.688571 H 3.169798 0.747383 -1.025500 H 2.173477 -0.044347 -2.307246 Methanol-30water-NPT-pos-1_04282 FINAL SINGLE POINT ENERGY -115.605763713092 Magnitude (Debye) : 1.79317 O 2.100505 2.036343 -2.183592 H 1.416635 1.865049 -2.903084 C 2.788793 0.814147 -2.051465 H 3.640572 0.909517 -2.708361 H 3.139776 0.734102 -1.017668 H 2.164314 -0.029718 -2.328244 Methanol-30water-NPT-pos-1_04283 FINAL SINGLE POINT ENERGY -115.605685716402 Magnitude (Debye) : 1.79890 O 2.104435 2.034669 -2.177680 H 1.408346 1.865756 -2.885455 C 2.790875 0.811787 -2.057105 H 3.640438 0.901319 -2.729840 H 3.109290 0.718607 -1.010703 H 2.155978 -0.014810 -2.345556 Methanol-30water-NPT-pos-1_04284 FINAL SINGLE POINT ENERGY -115.606311812906 Magnitude (Debye) : 1.79702 O 2.107434 2.033190 -2.172111 H 1.406780 1.871837 -2.860207 C 2.793442 0.810036 -2.062421 H 3.644535 0.888305 -2.750078 H 3.079900 0.700800 -1.006210 H 2.147873 -0.001351 -2.359447 Methanol-30water-NPT-pos-1_04285 FINAL SINGLE POINT ENERGY -115.607024962944 Magnitude (Debye) : 1.78875 O 2.109697 2.031989 -2.166743 H 1.409524 1.882665 -2.830249 C 2.796521 0.808876 -2.067465 H 3.650711 0.871082 -2.766031 H 3.053191 0.680837 -1.005281 H 2.139621 0.009309 -2.370380 Methanol-30water-NPT-pos-1_04286 FINAL SINGLE POINT ENERGY -115.607276900907 Magnitude (Debye) : 1.77711 O 2.111591 2.031179 -2.161298 H 1.411887 1.896999 -2.800589 C 2.800063 0.808211 -2.072312 H 3.656992 0.850591 -2.775288 H 3.030671 0.659065 -1.008291 H 2.131309 0.016538 -2.378842 Methanol-30water-NPT-pos-1_04287 FINAL SINGLE POINT ENERGY -115.607282088549 Magnitude (Debye) : 1.76600 O 2.113558 2.030864 -2.155459 H 1.408369 1.913365 -2.776700 C 2.803902 0.807874 -2.077027 H 3.662169 0.828050 -2.776568 H 3.013637 0.635964 -1.014869 H 2.123509 0.020510 -2.385192 Methanol-30water-NPT-pos-1_04288 FINAL SINGLE POINT ENERGY -115.607483655436 Magnitude (Debye) : 1.75830 O 2.115907 2.031100 -2.149041 H 1.395739 1.930652 -2.761692 C 2.807757 0.807661 -2.081635 H 3.666109 0.804845 -2.769934 H 3.003050 0.612093 -1.024033 H 2.117080 0.022006 -2.389642 Methanol-30water-NPT-pos-1_04289 FINAL SINGLE POINT ENERGY -115.607438803359 Magnitude (Debye) : 1.75442 O 2.118650 2.031880 -2.142123 H 1.375665 1.948378 -2.754290 C 2.811279 0.807370 -2.086098 H 3.669796 0.782387 -2.756771 H 2.999440 0.588073 -1.034463 H 2.112860 0.022047 -2.392345 Methanol-30water-NPT-pos-1_04290 FINAL SINGLE POINT ENERGY -115.606552533216 Magnitude (Debye) : 1.75251 O 2.121548 2.033161 -2.134978 H 1.353844 1.966326 -2.749938 C 2.814107 0.806840 -2.090305 H 3.675046 0.761978 -2.739483 H 3.002847 0.564608 -1.044832 H 2.111386 0.021538 -2.393546 Methanol-30water-NPT-pos-1_04291 FINAL SINGLE POINT ENERGY -115.605299069408 Magnitude (Debye) : 1.74985 O 2.124315 2.034888 -2.127899 H 1.336682 1.984118 -2.743715 C 2.815942 0.805959 -2.094084 H 3.683832 0.744725 -2.720872 H 3.012809 0.542518 -1.054119 H 2.112747 0.021018 -2.393684 Methanol-30water-NPT-pos-1_04292 FINAL SINGLE POINT ENERGY -115.604669460914 Magnitude (Debye) : 1.74416 O 2.126769 2.037013 -2.121068 H 1.328725 2.001151 -2.732367 C 2.816638 0.804666 -2.097248 H 3.697295 0.731548 -2.703342 H 3.028388 0.522754 -1.061810 H 2.116558 0.020557 -2.393417 Methanol-30water-NPT-pos-1_04293 FINAL SINGLE POINT ENERGY -115.605059319841 Magnitude (Debye) : 1.73445 O 2.128900 2.039482 -2.114523 H 1.331581 2.016763 -2.714999 C 2.816262 0.802941 -2.099647 H 3.714911 0.723240 -2.688258 H 3.048247 0.506355 -1.067924 H 2.122061 0.019799 -2.393567 Methanol-30water-NPT-pos-1_04294 FINAL SINGLE POINT ENERGY -115.605866848871 Magnitude (Debye) : 1.72150 O 2.130884 2.042237 -2.108158 H 1.343601 2.030393 -2.693170 C 2.815101 0.800801 -2.101196 H 3.734375 0.720495 -2.675890 H 3.070765 0.494320 -1.072875 H 2.128313 0.018132 -2.394972 Methanol-30water-NPT-pos-1_04295 FINAL SINGLE POINT ENERGY -115.606190159966 Magnitude (Debye) : 1.70817 O 2.133079 2.045211 -2.101729 H 1.359952 2.041674 -2.670689 C 2.813571 0.798295 -2.101863 H 3.752349 0.723821 -2.665863 H 3.094174 0.487435 -1.077222 H 2.134432 0.014971 -2.398298 Methanol-30water-NPT-pos-1_04296 FINAL SINGLE POINT ENERGY -115.605968452439 Magnitude (Debye) : 1.69853 O 2.135949 2.048322 -2.094915 H 1.373704 2.050466 -2.652722 C 2.812094 0.795506 -2.101649 H 3.765563 0.733397 -2.657759 H 3.116727 0.486096 -1.081402 H 2.139848 0.010077 -2.403838 Methanol-30water-NPT-pos-1_04297 FINAL SINGLE POINT ENERGY -115.606117181371 Magnitude (Debye) : 1.69605 O 2.139866 2.051481 -2.087449 H 1.378936 2.056797 -2.643518 C 2.810989 0.792545 -2.100585 H 3.771727 0.748979 -2.651518 H 3.136867 0.490199 -1.085515 H 2.144452 0.003788 -2.411385 Methanol-30water-NPT-pos-1_04298 FINAL SINGLE POINT ENERGY -115.606826600339 Magnitude (Debye) : 1.70208 O 2.144864 2.054601 -2.079301 H 1.374683 2.060729 -2.643607 C 2.810423 0.789546 -2.098724 H 3.770027 0.769885 -2.647586 H 3.153404 0.499119 -1.089218 H 2.148578 -0.002989 -2.420245 Methanol-30water-NPT-pos-1_04299 FINAL SINGLE POINT ENERGY -115.607179850262 Magnitude (Debye) : 1.71554 O 2.150596 2.057616 -2.070709 H 1.365647 2.062286 -2.649326 C 2.810405 0.786667 -2.096143 H 3.761211 0.795051 -2.646862 H 3.165637 0.511782 -1.091758 H 2.152804 -0.009029 -2.429400 Methanol-30water-NPT-pos-1_04300 FINAL SINGLE POINT ENERGY -115.606876917115 Magnitude (Debye) : 1.73358 O 2.156548 2.060468 -2.062020 H 1.358752 2.061553 -2.655299 C 2.810831 0.784090 -2.092924 H 3.747305 0.823146 -2.650483 H 3.173402 0.526815 -1.092160 H 2.157660 -0.013173 -2.437752 Methanol-30water-NPT-pos-1_04301 FINAL SINGLE POINT ENERGY -115.606622178811 Magnitude (Debye) : 1.75275 O 2.162265 2.063108 -2.053524 H 1.359540 2.058811 -2.657063 C 2.811548 0.782014 -2.089139 H 3.730989 0.852677 -2.659454 H 3.177029 0.542751 -1.089546 H 2.163381 -0.014677 -2.444348 Methanol-30water-NPT-pos-1_04302 FINAL SINGLE POINT ENERGY -115.607057394655 Magnitude (Debye) : 1.76988 O 2.167464 2.065496 -2.045370 H 1.370527 2.054573 -2.652332 C 2.812453 0.780651 -2.084850 H 3.714728 0.882068 -2.674164 H 3.177210 0.558223 -1.083506 H 2.169762 -0.013416 -2.448551 Methanol-30water-NPT-pos-1_04303 FINAL SINGLE POINT ENERGY -115.607929537217 Magnitude (Debye) : 1.78280 O 2.172061 2.067605 -2.037552 H 1.390829 2.049526 -2.641356 C 2.813562 0.780214 -2.080121 H 3.699989 0.909662 -2.693962 H 3.174845 0.572111 -1.074356 H 2.176163 -0.009894 -2.450106 Methanol-30water-NPT-pos-1_04304 FINAL SINGLE POINT ENERGY -115.608280142824 Magnitude (Debye) : 1.79088 O 2.176184 2.069433 -2.029896 H 1.416238 2.044378 -2.626971 C 2.815026 0.780908 -2.075029 H 3.686987 0.933729 -2.717041 H 3.170902 0.583599 -1.063160 H 2.181641 -0.005069 -2.449083 Methanol-30water-NPT-pos-1_04305 FINAL SINGLE POINT ENERGY -115.607584307929 Magnitude (Debye) : 1.79533 O 2.180128 2.070998 -2.022095 H 1.439974 2.039712 -2.614145 C 2.817065 0.782904 -2.069663 H 3.675069 0.952571 -2.740780 H 3.166344 0.592156 -1.051481 H 2.185191 -0.000004 -2.445700 Methanol-30water-NPT-pos-1_04306 FINAL SINGLE POINT ENERGY -115.606660895005 Magnitude (Debye) : 1.79841 O 2.184211 2.072342 -2.013820 H 1.455159 2.035912 -2.608132 C 2.819872 0.786299 -2.064124 H 3.663420 0.964741 -2.762379 H 3.162101 0.597480 -1.040961 H 2.186050 0.004543 -2.440094 Methanol-30water-NPT-pos-1_04307 FINAL SINGLE POINT ENERGY -115.606379455339 Magnitude (Debye) : 1.80183 O 2.188524 2.073513 -2.004927 H 1.458863 2.033299 -2.611222 C 2.823530 0.791081 -2.058523 H 3.651654 0.969277 -2.779504 H 3.159079 0.599462 -1.032920 H 2.183949 0.008416 -2.432158 Methanol-30water-NPT-pos-1_04308 FINAL SINGLE POINT ENERGY -115.606297069814 Magnitude (Debye) : 1.80538 O 2.192809 2.074557 -1.995574 H 1.454195 2.032288 -2.620847 C 2.827980 0.797116 -2.052967 H 3.640102 0.965854 -2.790734 H 3.158148 0.598162 -1.028077 H 2.179195 0.012096 -2.421557 Methanol-30water-NPT-pos-1_04309 FINAL SINGLE POINT ENERGY -115.605910061413 Magnitude (Debye) : 1.80710 O 2.196617 2.075520 -1.986110 H 1.447807 2.033336 -2.631400 C 2.833027 0.804167 -2.047544 H 3.629832 0.954828 -2.795764 H 3.160120 0.593806 -1.026461 H 2.172553 0.016477 -2.407893 Methanol-30water-NPT-pos-1_04310 FINAL SINGLE POINT ENERGY -115.605698623945 Magnitude (Debye) : 1.80468 O 2.199559 2.076449 -1.976870 H 1.445941 2.036761 -2.637488 C 2.838381 0.811922 -2.042298 H 3.622439 0.937166 -2.795385 H 3.165679 0.586792 -1.027500 H 2.164984 0.022498 -2.390926 Methanol-30water-NPT-pos-1_04311 FINAL SINGLE POINT ENERGY -115.606361315712 Magnitude (Debye) : 1.79664 O 2.201434 2.077407 -1.968056 H 1.452237 2.042645 -2.635881 C 2.843728 0.820042 -2.037208 H 3.619661 0.914278 -2.791198 H 3.175303 0.577712 -1.030255 H 2.157376 0.030809 -2.370748 Methanol-30water-NPT-pos-1_04312 FINAL SINGLE POINT ENERGY -115.607873223214 Magnitude (Debye) : 1.78265 O 2.202278 2.078470 -1.959698 H 1.467124 2.050841 -2.626177 C 2.848802 0.828196 -2.032208 H 3.622801 0.887812 -2.785055 H 3.189171 0.567372 -1.033742 H 2.150338 0.041553 -2.347846 Methanol-30water-NPT-pos-1_04313 FINAL SINGLE POINT ENERGY -115.609308852221 Magnitude (Debye) : 1.76378 O 2.202350 2.079724 -1.951645 H 1.487775 2.061026 -2.610947 C 2.853464 0.836087 -2.027218 H 3.632098 0.859480 -2.778369 H 3.207089 0.556806 -1.037215 H 2.144102 0.054279 -2.323062 Methanol-30water-NPT-pos-1_04314 FINAL SINGLE POINT ENERGY -115.609648852698 Magnitude (Debye) : 1.74270 O 2.202103 2.081253 -1.943579 H 1.508570 2.072800 -2.595446 C 2.857734 0.843457 -2.022170 H 3.646357 0.830992 -2.771632 H 3.228459 0.547236 -1.040325 H 2.138536 0.068016 -2.297462 Methanol-30water-NPT-pos-1_04315 FINAL SINGLE POINT ENERGY -115.608995687270 Magnitude (Debye) : 1.72318 O 2.202057 2.083128 -1.935111 H 1.522918 2.085795 -2.586043 C 2.861770 0.850085 -2.017032 H 3.663129 0.804064 -2.764464 H 3.252314 0.539977 -1.043083 H 2.133280 0.081457 -2.272145 Methanol-30water-NPT-pos-1_04316 FINAL SINGLE POINT ENERGY -115.608229446275 Magnitude (Debye) : 1.70857 O 2.202556 2.085403 -1.926004 H 1.526953 2.099709 -2.586754 C 2.865790 0.855777 -2.011791 H 3.679386 0.780382 -2.756144 H 3.277429 0.536287 -1.045664 H 2.127999 0.093265 -2.248067 Methanol-30water-NPT-pos-1_04317 FINAL SINGLE POINT ENERGY -115.607284238393 Magnitude (Debye) : 1.70015 O 2.203584 2.088119 -1.916354 H 1.522500 2.114133 -2.596210 C 2.869983 0.860370 -2.006446 H 3.692332 0.761481 -2.746231 H 3.302486 0.537195 -1.048162 H 2.122645 0.102377 -2.225899 Methanol-30water-NPT-pos-1_04318 FINAL SINGLE POINT ENERGY -115.605781670296 Magnitude (Debye) : 1.69696 O 2.204850 2.091311 -1.906535 H 1.515674 2.128398 -2.608695 C 2.874431 0.863748 -2.000987 H 3.700029 0.748583 -2.734983 H 3.326253 0.543353 -1.050385 H 2.117647 0.108240 -2.205970 Methanol-30water-NPT-pos-1_04319 FINAL SINGLE POINT ENERGY -115.604371504973 Magnitude (Debye) : 1.69737 O 2.206024 2.094998 -1.896959 H 1.512924 2.141705 -2.617867 C 2.879081 0.865857 -1.995388 H 3.701720 0.742454 -2.723487 H 3.347744 0.554948 -1.051787 H 2.113883 0.110860 -2.188291 Methanol-30water-NPT-pos-1_04320 FINAL SINGLE POINT ENERGY -115.604087550536 Magnitude (Debye) : 1.70059 O 2.206904 2.099161 -1.887918 H 1.518415 2.153395 -2.619426 C 2.883750 0.866723 -1.989592 H 3.697892 0.743338 -2.713563 H 3.366326 0.571703 -1.051542 H 2.112465 0.110658 -2.172639 Methanol-30water-NPT-pos-1_04321 FINAL SINGLE POINT ENERGY -115.605246657871 Magnitude (Debye) : 1.70690 O 2.207462 2.103744 -1.879519 H 1.533223 2.163137 -2.612104 C 2.888181 0.866465 -1.983510 H 3.690061 0.750982 -2.707454 H 3.381758 0.592948 -1.048757 H 2.114406 0.108225 -2.158666 Methanol-30water-NPT-pos-1_04322 FINAL SINGLE POINT ENERGY -115.607152870627 Magnitude (Debye) : 1.71690 O 2.207847 2.108652 -1.871669 H 1.555281 2.171013 -2.597913 C 2.892113 0.865286 -1.977036 H 3.680249 0.764751 -2.707279 H 3.394145 0.617744 -1.042775 H 2.120315 0.104065 -2.145989 Methanol-30water-NPT-pos-1_04323 FINAL SINGLE POINT ENERGY -115.608717563241 Magnitude (Debye) : 1.73071 O 2.208359 2.113749 -1.864082 H 1.579685 2.177524 -2.582029 C 2.895374 0.863459 -1.970081 H 3.670180 0.783793 -2.714291 H 3.403828 0.645010 -1.033473 H 2.130196 0.098419 -2.134263 Methanol-30water-NPT-pos-1_04324 FINAL SINGLE POINT ENERGY -115.609618873818 Magnitude (Debye) : 1.74753 O 2.209376 2.118875 -1.856352 H 1.600014 2.183474 -2.571554 C 2.897948 0.861305 -1.962613 H 3.660536 0.807158 -2.728186 H 3.411260 0.673614 -1.021430 H 2.143427 0.091198 -2.123199 Methanol-30water-NPT-pos-1_04325 FINAL SINGLE POINT ENERGY -115.610346968848 Magnitude (Debye) : 1.76560 O 2.211152 2.123871 -1.848164 H 1.611450 2.189586 -2.572053 C 2.899985 0.859172 -1.954696 H 3.650730 0.833799 -2.746899 H 3.416914 0.702426 -1.007873 H 2.158910 0.082066 -2.112571 Methanol-30water-NPT-pos-1_04326 FINAL SINGLE POINT ENERGY -115.610609286463 Magnitude (Debye) : 1.78294 O 2.213620 2.128616 -1.839547 H 1.614094 2.196050 -2.583487 C 2.901732 0.857423 -1.946475 H 3.639391 0.862476 -2.767109 H 3.421266 0.730341 -0.994387 H 2.175378 0.070665 -2.102171 Methanol-30water-NPT-pos-1_04327 FINAL SINGLE POINT ENERGY -115.609582389232 Magnitude (Debye) : 1.79775 O 2.216410 2.133030 -1.830877 H 1.612673 2.202487 -2.600111 C 2.903430 0.856395 -1.938139 H 3.625165 0.891721 -2.785199 H 3.424837 0.756294 -0.982524 H 2.191766 0.056942 -2.091760 Methanol-30water-NPT-pos-1_04328 FINAL SINGLE POINT ENERGY -115.607674673079 Magnitude (Debye) : 1.80873 O 2.219066 2.137057 -1.822626 H 1.613061 2.208355 -2.614445 C 2.905226 0.856363 -1.929876 H 3.607383 0.919923 -2.798166 H 3.428249 0.779298 -0.973434 H 2.207490 0.041431 -2.081028 Methanol-30water-NPT-pos-1_04329 FINAL SINGLE POINT ENERGY -115.606191316943 Magnitude (Debye) : 1.81534 O 2.221228 2.140646 -1.815137 H 1.619467 2.213317 -2.620831 C 2.907141 0.857504 -1.921840 H 3.586385 0.945496 -2.804260 H 3.432265 0.798504 -0.967646 H 2.222494 0.025324 -2.069601 Methanol-30water-NPT-pos-1_04330 FINAL SINGLE POINT ENERGY -115.605908937005 Magnitude (Debye) : 1.81782 O 2.222698 2.143756 -1.808540 H 1.633454 2.217375 -2.616919 C 2.909084 0.859885 -1.914122 H 3.563574 0.967065 -2.803280 H 3.437762 0.813274 -0.965024 H 2.237053 0.010271 -2.057093 Methanol-30water-NPT-pos-1_04331 FINAL SINGLE POINT ENERGY -115.606416796777 Magnitude (Debye) : 1.81689 O 2.223456 2.146352 -1.802729 H 1.653837 2.220879 -2.604030 C 2.910899 0.863485 -1.906736 H 3.541263 0.983630 -2.796621 H 3.445646 0.823251 -0.964905 H 2.251454 -0.002017 -2.043184 Methanol-30water-NPT-pos-1_04332 FINAL SINGLE POINT ENERGY -115.606719614187 Magnitude (Debye) : 1.81344 O 2.223647 2.148408 -1.797369 H 1.676893 2.224513 -2.587105 C 2.912410 0.868216 -1.899602 H 3.522319 0.994651 -2.786996 H 3.456688 0.828398 -0.966373 H 2.265700 -0.010182 -2.027683 Methanol-30water-NPT-pos-1_04333 FINAL SINGLE POINT ENERGY -115.606541717723 Magnitude (Debye) : 1.80822 O 2.223540 2.149898 -1.791958 H 1.697226 2.229209 -2.573728 C 2.913486 0.873958 -1.892571 H 3.509585 1.000024 -2.777744 H 3.471332 0.829013 -0.968601 H 2.279352 -0.013524 -2.010566 Methanol-30water-NPT-pos-1_04334 FINAL SINGLE POINT ENERGY -115.606853445434 Magnitude (Debye) : 1.80136 O 2.223390 2.150807 -1.786027 H 1.710074 2.235826 -2.570970 C 2.914104 0.880594 -1.885490 H 3.505070 0.999931 -2.771685 H 3.489524 0.825733 -0.971148 H 2.291532 -0.012125 -1.991979 Methanol-30water-NPT-pos-1_04335 FINAL SINGLE POINT ENERGY -115.607941716235 Magnitude (Debye) : 1.79218 O 2.223255 2.151163 -1.779440 H 1.714381 2.244613 -2.580687 C 2.914401 0.888025 -1.878293 H 3.509195 0.994662 -2.769933 H 3.510630 0.819505 -0.974073 H 2.301073 -0.006767 -1.972220 Methanol-30water-NPT-pos-1_04336 FINAL SINGLE POINT ENERGY -115.608576622351 Magnitude (Debye) : 1.77957 O 2.222949 2.151054 -1.772491 H 1.713487 2.254908 -2.597968 C 2.914667 0.896161 -1.871046 H 3.520519 0.984561 -2.771428 H 3.533503 0.811530 -0.977828 H 2.306781 0.001345 -1.951688 Methanol-30water-NPT-pos-1_04337 FINAL SINGLE POINT ENERGY -115.608129020006 Magnitude (Debye) : 1.76272 O 2.222196 2.150602 -1.765682 H 1.712513 2.265484 -2.614754 C 2.915271 0.904875 -1.863919 H 3.536182 0.970131 -2.773550 H 3.556672 0.803156 -0.982963 H 2.307757 0.011005 -1.930816 Methanol-30water-NPT-pos-1_04338 FINAL SINGLE POINT ENERGY -115.607439281527 Magnitude (Debye) : 1.74197 O 2.220795 2.149941 -1.759440 H 1.715585 2.275121 -2.624183 C 2.916558 0.913962 -1.857114 H 3.552761 0.952176 -2.773357 H 3.578614 0.795742 -0.989790 H 2.303699 0.021434 -1.910009 Methanol-30water-NPT-pos-1_04339 FINAL SINGLE POINT ENERGY -115.607533721150 Magnitude (Debye) : 1.71919 O 2.218688 2.149196 -1.753995 H 1.724660 2.282971 -2.622670 C 2.918760 0.923122 -1.850797 H 3.567101 0.931826 -2.768659 H 3.598034 0.790521 -0.998118 H 2.295060 0.032526 -1.889596 Methanol-30water-NPT-pos-1_04340 FINAL SINGLE POINT ENERGY -115.608476270231 Magnitude (Debye) : 1.69770 O 2.215957 2.148478 -1.749350 H 1.739360 2.288737 -2.610426 C 2.921955 0.931983 -1.845067 H 3.576878 0.910429 -2.758631 H 3.614075 0.788490 -1.007129 H 2.282993 0.044759 -1.869824 Methanol-30water-NPT-pos-1_04341 FINAL SINGLE POINT ENERGY -115.609353634215 Magnitude (Debye) : 1.68175 O 2.212819 2.147875 -1.745273 H 1.757111 2.292783 -2.591489 C 2.926060 0.940159 -1.839937 H 3.580910 0.889392 -2.744006 H 3.626436 0.790323 -1.015418 H 2.269105 0.058834 -1.850849 Methanol-30water-NPT-pos-1_04342 FINAL SINGLE POINT ENERGY -115.609241553675 Magnitude (Debye) : 1.67530 O 2.209591 2.147442 -1.741338 H 1.773616 2.296151 -2.573179 C 2.930852 0.947310 -1.835325 H 3.579272 0.869992 -2.726993 H 3.635352 0.796350 -1.021195 H 2.255108 0.075222 -1.832740 Methanol-30water-NPT-pos-1_04343 FINAL SINGLE POINT ENERGY -115.608549540425 Magnitude (Debye) : 1.68005 O 2.206609 2.147218 -1.737066 H 1.784277 2.300199 -2.563733 C 2.936009 0.953199 -1.831062 H 3.573219 0.853216 -2.710944 H 3.641434 0.806591 -1.022658 H 2.242509 0.093807 -1.815474 Methanol-30water-NPT-pos-1_04344 FINAL SINGLE POINT ENERGY -115.608207650095 Magnitude (Debye) : 1.69390 O 2.204076 2.147282 -1.732232 H 1.786679 2.305670 -2.567557 C 2.941187 0.957720 -1.826909 H 3.564792 0.839675 -2.699646 H 3.645388 0.820839 -1.018486 H 2.232375 0.113710 -1.798943 Methanol-30water-NPT-pos-1_04345 FINAL SINGLE POINT ENERGY -115.607957497381 Magnitude (Debye) : 1.71160 O 2.201961 2.147779 -1.727066 H 1.782181 2.311921 -2.581812 C 2.946103 0.960894 -1.822619 H 3.556082 0.829658 -2.696196 H 3.647702 0.838758 -1.008315 H 2.225227 0.133339 -1.782967 Methanol-30water-NPT-pos-1_04346 FINAL SINGLE POINT ENERGY -115.607224066021 Magnitude (Debye) : 1.72711 O 2.200080 2.148893 -1.722115 H 1.774615 2.317293 -2.598615 C 2.950612 0.962844 -1.818009 H 3.548335 0.823315 -2.701752 H 3.648472 0.859918 -0.992987 H 2.221079 0.150637 -1.767327 Methanol-30water-NPT-pos-1_04347 FINAL SINGLE POINT ENERGY -115.606408843571 Magnitude (Debye) : 1.73635 O 2.198239 2.150760 -1.717921 H 1.767793 2.320131 -2.609978 C 2.954721 0.963746 -1.813013 H 3.541477 0.820833 -2.714884 H 3.647459 0.883772 -0.974406 H 2.219615 0.163490 -1.751815 Methanol-30water-NPT-pos-1_04348 FINAL SINGLE POINT ENERGY -115.606241799604 Magnitude (Debye) : 1.73876 O 2.196324 2.153429 -1.714833 H 1.764062 2.319442 -2.610882 C 2.958531 0.963807 -1.807682 H 3.534394 0.822434 -2.732051 H 3.644357 0.909605 -0.955060 H 2.220488 0.170227 -1.736279 Methanol-30water-NPT-pos-1_04349 FINAL SINGLE POINT ENERGY -115.606948068965 Magnitude (Debye) : 1.73699 O 2.194326 2.156851 -1.712945 H 1.763899 2.315057 -2.600198 C 2.962133 0.963236 -1.802132 H 3.525701 0.828226 -2.748877 H 3.639107 0.936521 -0.937403 H 2.223622 0.170050 -1.720658 Methanol-30water-NPT-pos-1_04350 FINAL SINGLE POINT ENERGY -115.607924272625 Magnitude (Debye) : 1.73556 O 2.192339 2.160890 -1.712098 H 1.765857 2.307604 -2.580797 C 2.965526 0.962232 -1.796485 H 3.514446 0.838035 -2.761445 H 3.632131 0.963490 -0.923320 H 2.229359 0.163250 -1.704997 Methanol-30water-NPT-pos-1_04351 FINAL SINGLE POINT ENERGY -115.608363501816 Magnitude (Debye) : 1.73907 O 2.190560 2.165342 -1.711893 H 1.766671 2.298351 -2.559219 C 2.968593 0.960981 -1.790827 H 3.500498 0.851342 -2.767170 H 3.624416 0.989437 -0.913808 H 2.238361 0.151096 -1.689433 Methanol-30water-NPT-pos-1_04352 FINAL SINGLE POINT ENERGY -115.608264518651 Magnitude (Debye) : 1.75023 O 2.189237 2.169981 -1.711807 H 1.762055 2.288786 -2.543900 C 2.971126 0.959657 -1.785196 H 3.484650 0.867305 -2.765227 H 3.617452 1.013369 -0.908882 H 2.251309 0.135466 -1.674160 Methanol-30water-NPT-pos-1_04353 FINAL SINGLE POINT ENERGY -115.608360390500 Magnitude (Debye) : 1.76835 O 2.188551 2.174621 -1.711461 H 1.748815 2.279841 -2.540884 C 2.972878 0.958431 -1.779568 H 3.468541 0.884849 -2.756658 H 3.613020 1.034500 -0.907732 H 2.268567 0.118367 -1.659376 Methanol-30water-NPT-pos-1_04354 FINAL SINGLE POINT ENERGY -115.608385845527 Magnitude (Debye) : 1.78967 O 2.188459 2.179161 -1.710896 H 1.727280 2.271348 -2.549408 C 2.973621 0.957479 -1.773854 H 3.454412 0.902788 -2.744157 H 3.612840 1.052334 -0.909076 H 2.289937 0.101513 -1.645231 Methanol-30water-NPT-pos-1_04355 FINAL SINGLE POINT ENERGY -115.607540718180 Magnitude (Debye) : 1.80905 O 2.188702 2.183554 -1.710522 H 1.701307 2.262445 -2.562540 C 2.973210 0.956986 -1.767915 H 3.444665 0.919979 -2.731371 H 3.618161 1.066672 -0.911672 H 2.314573 0.086057 -1.631791 Methanol-30water-NPT-pos-1_04356 FINAL SINGLE POINT ENERGY -115.606270963550 Magnitude (Debye) : 1.82176 O 2.188943 2.187756 -1.710814 H 1.675872 2.252374 -2.572008 C 2.971643 0.957137 -1.761609 H 3.441195 0.935437 -2.721652 H 3.629395 1.077556 -0.914781 H 2.341052 0.072490 -1.619026 Methanol-30water-NPT-pos-1_04357 FINAL SINGLE POINT ENERGY -115.605706225598 Magnitude (Debye) : 1.82471 O 2.188906 2.191692 -1.712077 H 1.654922 2.240862 -2.571959 C 2.969102 0.958118 -1.754885 H 3.444700 0.948397 -2.716624 H 3.645949 1.085184 -0.918403 H 2.367585 0.060736 -1.606834 Methanol-30water-NPT-pos-1_04358 FINAL SINGLE POINT ENERGY -115.606279997302 Magnitude (Debye) : 1.81711 O 2.188444 2.195264 -1.714376 H 1.640412 2.228071 -2.560206 C 2.965949 0.960093 -1.747837 H 3.454350 0.958277 -2.715483 H 3.666317 1.089865 -0.923152 H 2.392325 0.050426 -1.595099 Methanol-30water-NPT-pos-1_04359 FINAL SINGLE POINT ENERGY -115.607344590879 Magnitude (Debye) : 1.80070 O 2.187557 2.198366 -1.717542 H 1.631966 2.214395 -2.538326 C 2.962655 0.963177 -1.740686 H 3.468063 0.964641 -2.715561 H 3.688415 1.092006 -0.929860 H 2.413690 0.041278 -1.583742 Methanol-30water-NPT-pos-1_04360 FINAL SINGLE POINT ENERGY -115.607856803203 Magnitude (Debye) : 1.77969 O 2.186416 2.200906 -1.721189 H 1.626715 2.200268 -2.511413 C 2.959693 0.967397 -1.733704 H 3.483187 0.967206 -2.713686 H 3.710030 1.092137 -0.939098 H 2.430607 0.033456 -1.572765 Methanol-30water-NPT-pos-1_04361 FINAL SINGLE POINT ENERGY -115.607511598243 Magnitude (Debye) : 1.75969 O 2.185335 2.202829 -1.724796 H 1.619683 2.185950 -2.487058 C 2.957451 0.972674 -1.727135 H 3.497205 0.965884 -2.707428 H 3.729262 1.090915 -0.950815 H 2.442575 0.027716 -1.562253 Methanol-30water-NPT-pos-1_04362 FINAL SINGLE POINT ENERGY -115.607199330169 Magnitude (Debye) : 1.74562 O 2.184656 2.204134 -1.727891 H 1.605736 2.171401 -2.472358 C 2.956184 0.978833 -1.721165 H 3.508222 0.960795 -2.695806 H 3.744842 1.089122 -0.964160 H 2.449570 0.025244 -1.552335 Methanol-30water-NPT-pos-1_04363 FINAL SINGLE POINT ENERGY -115.607444329687 Magnitude (Debye) : 1.73992 O 2.184529 2.204867 -1.730326 H 1.583022 2.156434 -2.469541 C 2.955993 0.985642 -1.715905 H 3.515224 0.952239 -2.679505 H 3.756290 1.087630 -0.977514 H 2.451846 0.027281 -1.543094 Methanol-30water-NPT-pos-1_04364 FINAL SINGLE POINT ENERGY -115.607352738330 Magnitude (Debye) : 1.74163 O 2.184795 2.205091 -1.732363 H 1.554733 2.141092 -2.474444 C 2.956834 0.992852 -1.711386 H 3.518155 0.940643 -2.660761 H 3.763868 1.087332 -0.988714 H 2.449747 0.034707 -1.534496 Methanol-30water-NPT-pos-1_04365 FINAL SINGLE POINT ENERGY -115.606484645519 Magnitude (Debye) : 1.74679 O 2.185114 2.204869 -1.734460 H 1.526917 2.125783 -2.479872 C 2.958551 1.000244 -1.707554 H 3.517813 0.926480 -2.642929 H 3.768330 1.089047 -0.995470 H 2.443573 0.047744 -1.526328 Methanol-30water-NPT-pos-1_04366 FINAL SINGLE POINT ENERGY -115.605812211472 Magnitude (Debye) : 1.75016 O 2.185165 2.204270 -1.737008 H 1.505145 2.111071 -2.479674 C 2.960930 1.007646 -1.704286 H 3.515509 0.910219 -2.629665 H 3.770496 1.093417 -0.995912 H 2.433533 0.065852 -1.518195 Methanol-30water-NPT-pos-1_04367 FINAL SINGLE POINT ENERGY -115.606424800686 Magnitude (Debye) : 1.74731 O 2.184763 2.203376 -1.740221 H 1.492664 2.097421 -2.470605 C 2.963789 1.014942 -1.701435 H 3.512494 0.892344 -2.623752 H 3.770795 1.100814 -0.989150 H 2.419778 0.087830 -1.509578 Methanol-30water-NPT-pos-1_04368 FINAL SINGLE POINT ENERGY -115.608313383096 Magnitude (Debye) : 1.73623 O 2.183898 2.202293 -1.744118 H 1.489810 2.085018 -2.452655 C 2.967040 1.022049 -1.698893 H 3.509353 0.873452 -2.625987 H 3.769019 1.111295 -0.975588 H 2.402540 0.112087 -1.499931 Methanol-30water-NPT-pos-1_04369 FINAL SINGLE POINT ENERGY -115.610220676820 Magnitude (Debye) : 1.71815 O 2.182755 2.201159 -1.748528 H 1.493791 2.073615 -2.428946 C 2.970690 1.028881 -1.696626 H 3.505774 0.854370 -2.634785 H 3.764437 1.124594 -0.956851 H 2.382320 0.137040 -1.488822 Methanol-30water-NPT-pos-1_04370 FINAL SINGLE POINT ENERGY -115.610832409509 Magnitude (Debye) : 1.69759 O 2.181706 2.200148 -1.753126 H 1.498870 2.062445 -2.405248 C 2.974777 1.035321 -1.694653 H 3.500859 0.836133 -2.646801 H 3.756219 1.140170 -0.935327 H 2.360083 0.161470 -1.476046 Methanol-30water-NPT-pos-1_04371 FINAL SINGLE POINT ENERGY -115.610253166635 Magnitude (Debye) : 1.68086 O 2.181210 2.199465 -1.757543 H 1.497950 2.050338 -2.388231 C 2.979274 1.041224 -1.693004 H 3.493719 0.819821 -2.658146 H 3.743923 1.157305 -0.913560 H 2.337340 0.184698 -1.461691 Methanol-30water-NPT-pos-1_04372 FINAL SINGLE POINT ENERGY -115.609567623692 Magnitude (Debye) : 1.67319 O 2.181575 2.199300 -1.761584 H 1.486399 2.036393 -2.381887 C 2.984039 1.046434 -1.691671 H 3.483960 0.806326 -2.665509 H 3.727821 1.175213 -0.893695 H 2.316019 0.206485 -1.446106 Methanol-30water-NPT-pos-1_04373 FINAL SINGLE POINT ENERGY -115.608656815696 Magnitude (Debye) : 1.67635 O 2.182730 2.199762 -1.765408 H 1.465614 2.020867 -2.384654 C 2.988803 1.050824 -1.690595 H 3.471926 0.796171 -2.666880 H 3.709004 1.193157 -0.877129 H 2.298165 0.226759 -1.429800 Methanol-30water-NPT-pos-1_04374 FINAL SINGLE POINT ENERGY -115.606869829885 Magnitude (Debye) : 1.68826 O 2.184280 2.200872 -1.769426 H 1.441998 2.005216 -2.390859 C 2.993206 1.054326 -1.689651 H 3.458708 0.789394 -2.661881 H 3.689271 1.210527 -0.864374 H 2.285545 0.245319 -1.413313 Methanol-30water-NPT-pos-1_04375 FINAL SINGLE POINT ENERGY -115.604719793264 Magnitude (Debye) : 1.70474 O 2.185762 2.202602 -1.774060 H 1.422753 1.991279 -2.394581 C 2.996854 1.056948 -1.688649 H 3.446027 0.785518 -2.651806 H 3.670850 1.226887 -0.855157 H 2.279301 0.261652 -1.397097 Methanol-30water-NPT-pos-1_04376 FINAL SINGLE POINT ENERGY -115.603408347937 Magnitude (Debye) : 1.72158 O 2.186836 2.204910 -1.779579 H 1.412859 1.980533 -2.392080 C 2.999380 1.058785 -1.687331 H 3.435993 0.783618 -2.639334 H 3.656005 1.241972 -0.848722 H 2.279740 0.274905 -1.381432 Methanol-30water-NPT-pos-1_04377 FINAL SINGLE POINT ENERGY -115.603696989290 Magnitude (Debye) : 1.73547 O 2.187359 2.207763 -1.786062 H 1.414006 1.973730 -2.382429 C 3.000520 1.060003 -1.685414 H 3.430697 0.782538 -2.627796 H 3.646610 1.255649 -0.844280 H 2.286302 0.283982 -1.366396 Methanol-30water-NPT-pos-1_04378 FINAL SINGLE POINT ENERGY -115.605224145447 Magnitude (Debye) : 1.74426 O 2.187410 2.211136 -1.793399 H 1.424340 1.970699 -2.367458 C 3.000171 1.060806 -1.682658 H 3.431646 0.781271 -2.619937 H 3.643794 1.267839 -0.841425 H 2.297708 0.287754 -1.351900 Methanol-30water-NPT-pos-1_04379 FINAL SINGLE POINT ENERGY -115.606887869028 Magnitude (Debye) : 1.74749 O 2.187296 2.215029 -1.801309 H 1.438515 1.970214 -2.351510 C 2.998423 1.061391 -1.678958 H 3.439195 0.779354 -2.616650 H 3.647766 1.278455 -0.840352 H 2.312296 0.285353 -1.337786 Methanol-30water-NPT-pos-1_04380 FINAL SINGLE POINT ENERGY -115.608039607751 Magnitude (Debye) : 1.74663 O 2.187494 2.219456 -1.809403 H 1.448776 1.970183 -2.340483 C 2.995546 1.061909 -1.674383 H 3.452315 0.777034 -2.616509 H 3.657844 1.287399 -0.841768 H 2.328458 0.276524 -1.323975 Methanol-30water-NPT-pos-1_04381 FINAL SINGLE POINT ENERGY -115.609149935404 Magnitude (Debye) : 1.74438 O 2.188433 2.224392 -1.817345 H 1.448417 1.968631 -2.339297 C 2.991906 1.062437 -1.669133 H 3.468898 0.775049 -2.616500 H 3.672645 1.294604 -0.846564 H 2.345041 0.261925 -1.310606 Methanol-30water-NPT-pos-1_04382 FINAL SINGLE POINT ENERGY -115.610200640816 Magnitude (Debye) : 1.74313 O 2.190195 2.229691 -1.825048 H 1.436466 1.965266 -2.348711 C 2.987881 1.062985 -1.663452 H 3.486378 0.774217 -2.613388 H 3.690378 1.300103 -0.855411 H 2.361516 0.243222 -1.298081 Methanol-30water-NPT-pos-1_04383 FINAL SINGLE POINT ENERGY -115.610211743038 Magnitude (Debye) : 1.74389 O 2.192452 2.235071 -1.832696 H 1.418555 1.961877 -2.364946 C 2.983790 1.063511 -1.657558 H 3.502351 0.775088 -2.604866 H 3.709162 1.304094 -0.868424 H 2.377840 0.222855 -1.286979 Methanol-30water-NPT-pos-1_04384 FINAL SINGLE POINT ENERGY -115.609158790735 Magnitude (Debye) : 1.74637 O 2.194714 2.240212 -1.840563 H 1.402801 1.961017 -2.382619 C 2.979867 1.063958 -1.651611 H 3.515001 0.777761 -2.590179 H 3.727328 1.306954 -0.884972 H 2.394120 0.203555 -1.277853 Methanol-30water-NPT-pos-1_04385 FINAL SINGLE POINT ENERGY -115.608104551723 Magnitude (Debye) : 1.74972 O 2.196579 2.244850 -1.848837 H 1.395658 1.964616 -2.397488 C 2.976261 1.064287 -1.645706 H 3.523344 0.781825 -2.570300 H 3.743617 1.309236 -0.903666 H 2.410260 0.187770 -1.271023 Methanol-30water-NPT-pos-1_04386 FINAL SINGLE POINT ENERGY -115.607812649386 Magnitude (Debye) : 1.75301 O 2.197844 2.248818 -1.857562 H 1.400198 1.973410 -2.407513 C 2.973039 1.064508 -1.639881 H 3.527335 0.786401 -2.547791 H 3.757278 1.311625 -0.922523 H 2.425747 0.177207 -1.266422 Methanol-30water-NPT-pos-1_04387 FINAL SINGLE POINT ENERGY -115.608050191840 Magnitude (Debye) : 1.75521 O 2.198529 2.252058 -1.866626 H 1.415750 1.986851 -2.413066 C 2.970203 1.064700 -1.634126 H 3.527787 0.790263 -2.526355 H 3.768014 1.314857 -0.939277 H 2.439586 0.172547 -1.263534 Methanol-30water-NPT-pos-1_04388 FINAL SINGLE POINT ENERGY -115.607959526727 Magnitude (Debye) : 1.75528 O 2.198890 2.254614 -1.875771 H 1.437934 2.003166 -2.416975 C 2.967738 1.065014 -1.628428 H 3.526024 0.792093 -2.509975 H 3.775820 1.319603 -0.951801 H 2.450369 0.173387 -1.261433 Methanol-30water-NPT-pos-1_04389 FINAL SINGLE POINT ENERGY -115.607228470438 Magnitude (Debye) : 1.75235 O 2.199384 2.256617 -1.884620 H 1.459370 2.019636 -2.424186 C 2.965660 1.065654 -1.622826 H 3.523250 0.790837 -2.501668 H 3.780743 1.326331 -0.958536 H 2.456489 0.178420 -1.258929 Methanol-30water-NPT-pos-1_04390 FINAL SINGLE POINT ENERGY -115.606841666257 Magnitude (Debye) : 1.74583 O 2.200497 2.258221 -1.892788 H 1.472440 2.033517 -2.440013 C 2.964065 1.066824 -1.617465 H 3.519884 0.786043 -2.502316 H 3.782672 1.335191 -0.958806 H 2.456470 0.185908 -1.254815 Methanol-30water-NPT-pos-1_04391 FINAL SINGLE POINT ENERGY -115.607446296544 Magnitude (Debye) : 1.73575 O 2.202441 2.259504 -1.900098 H 1.474134 2.043510 -2.466652 C 2.963100 1.068667 -1.612594 H 3.515343 0.777982 -2.510280 H 3.781272 1.345974 -0.952892 H 2.449379 0.194381 -1.248186 Methanol-30water-NPT-pos-1_04392 FINAL SINGLE POINT ENERGY -115.607901106147 Magnitude (Debye) : 1.72289 O 2.204987 2.260431 -1.906712 H 1.468494 2.050330 -2.501040 C 2.962888 1.071210 -1.608497 H 3.508444 0.767468 -2.522076 H 3.776093 1.358156 -0.941859 H 2.435211 0.203318 -1.238709 Methanol-30water-NPT-pos-1_04393 FINAL SINGLE POINT ENERGY -115.607421277454 Magnitude (Debye) : 1.70850 O 2.207663 2.260919 -1.912999 H 1.463353 2.055629 -2.536901 C 2.963443 1.074358 -1.605399 H 3.498077 0.755515 -2.533620 H 3.766804 1.371015 -0.927213 H 2.415015 0.213398 -1.226731 Methanol-30water-NPT-pos-1_04394 FINAL SINGLE POINT ENERGY -115.606770802538 Magnitude (Debye) : 1.69414 O 2.210037 2.260922 -1.919312 H 1.465647 2.060741 -2.568280 C 2.964626 1.077923 -1.603404 H 3.483748 0.743030 -2.541356 H 3.753424 1.383768 -0.910554 H 2.390696 0.226150 -1.213132 Methanol-30water-NPT-pos-1_04395 FINAL SINGLE POINT ENERGY -115.607015763944 Magnitude (Debye) : 1.68166 O 2.211861 2.260456 -1.925868 H 1.479132 2.066201 -2.591553 C 2.966158 1.081696 -1.602476 H 3.465812 0.730595 -2.542980 H 3.736454 1.395691 -0.893302 H 2.364556 0.243238 -1.199026 Methanol-30water-NPT-pos-1_04396 FINAL SINGLE POINT ENERGY -115.608263334339 Magnitude (Debye) : 1.67297 O 2.213092 2.259607 -1.932707 H 1.503951 2.071747 -2.606070 C 2.967667 1.085500 -1.602448 H 3.445499 0.718349 -2.537790 H 3.716887 1.406210 -0.876554 H 2.338785 0.265766 -1.185442 Methanol-30water-NPT-pos-1_04397 FINAL SINGLE POINT ENERGY -115.609455927690 Magnitude (Debye) : 1.66939 O 2.213900 2.258525 -1.939687 H 1.536771 2.076407 -2.614421 C 2.968749 1.089241 -1.603044 H 3.424777 0.705924 -2.526769 H 3.696118 1.414944 -0.861052 H 2.315058 0.293851 -1.173093 Methanol-30water-NPT-pos-1_04398 FINAL SINGLE POINT ENERGY -115.609408561602 Magnitude (Debye) : 1.67119 O 2.214640 2.257419 -1.946498 H 1.571331 2.078628 -2.622329 C 2.969024 1.092922 -1.603907 H 3.406090 0.692480 -2.512343 H 3.675783 1.421709 -0.847238 H 2.294296 0.326483 -1.162240 Methanol-30water-NPT-pos-1_04399 FINAL SINGLE POINT ENERGY -115.608526393442 Magnitude (Debye) : 1.67733 O 2.215734 2.256534 -1.952759 H 1.600416 2.076684 -2.637087 C 2.968202 1.096635 -1.604662 H 3.391895 0.676927 -2.497669 H 3.657546 1.426500 -0.835364 H 2.276581 0.361624 -1.152659 Methanol-30water-NPT-pos-1_04400 FINAL SINGLE POINT ENERGY -115.608079647657 Magnitude (Debye) : 1.68557 O 2.217421 2.256069 -1.958271 H 1.619842 2.069657 -2.663408 C 2.966126 1.100503 -1.605003 H 3.384023 0.658406 -2.485423 H 3.642877 1.429448 -0.825631 H 2.261274 0.396510 -1.143718 Methanol-30water-NPT-pos-1_04401 FINAL SINGLE POINT ENERGY -115.607782438197 Magnitude (Debye) : 1.69310 O 2.219576 2.256116 -1.963255 H 1.631428 2.058340 -2.699470 C 2.962797 1.104600 -1.604778 H 3.383085 0.636904 -2.476550 H 3.632871 1.430778 -0.818291 H 2.247328 0.428140 -1.134576 Methanol-30water-NPT-pos-1_04402 FINAL SINGLE POINT ENERGY -115.606714044561 Magnitude (Debye) : 1.69724 O 2.221821 2.256658 -1.968262 H 1.641040 2.044934 -2.738156 C 2.958358 1.108885 -1.603999 H 3.388245 0.613588 -2.469828 H 3.628114 1.430747 -0.813692 H 2.233789 0.453890 -1.124501 Methanol-30water-NPT-pos-1_04403 FINAL SINGLE POINT ENERGY -115.605329194727 Magnitude (Debye) : 1.69666 O 2.223785 2.257629 -1.973871 H 1.654354 2.031909 -2.771727 C 2.953015 1.113190 -1.602759 H 3.397540 0.590568 -2.462609 H 3.628623 1.429601 -0.812240 H 2.220322 0.472092 -1.113207 Methanol-30water-NPT-pos-1_04404 FINAL SINGLE POINT ENERGY -115.604852835839 Magnitude (Debye) : 1.69237 O 2.225246 2.258950 -1.980477 H 1.674555 2.021183 -2.795028 C 2.946972 1.117251 -1.601118 H 3.408510 0.570226 -2.452111 H 3.633857 1.427560 -0.814319 H 2.207469 0.482353 -1.101017 Methanol-30water-NPT-pos-1_04405 FINAL SINGLE POINT ENERGY -115.605805399000 Magnitude (Debye) : 1.68742 O 2.226146 2.260557 -1.988222 H 1.701966 2.013774 -2.806521 C 2.940391 1.120782 -1.599044 H 3.418802 0.554558 -2.436489 H 3.642817 1.424849 -0.820149 H 2.196502 0.485472 -1.088780 Methanol-30water-NPT-pos-1_04406 FINAL SINGLE POINT ENERGY -115.607481035906 Magnitude (Debye) : 1.68611 O 2.226587 2.262416 -1.996983 H 1.734321 2.009647 -2.808495 C 2.933395 1.123538 -1.596415 H 3.426614 0.544721 -2.415369 H 3.654212 1.421749 -0.829653 H 2.188925 0.483066 -1.077549 Methanol-30water-NPT-pos-1_04407 FINAL SINGLE POINT ENERGY -115.608608834710 Magnitude (Debye) : 1.69299 O 2.226812 2.264544 -2.006388 H 1.767231 2.007618 -2.806997 C 2.926090 1.125370 -1.593059 H 3.430953 0.540820 -2.389987 H 3.666684 1.418655 -0.842337 H 2.185928 0.477075 -1.068222 Methanol-30water-NPT-pos-1_04408 FINAL SINGLE POINT ENERGY -115.608816427929 Magnitude (Debye) : 1.71113 O 2.227139 2.267005 -2.015895 H 1.795309 2.005589 -2.810577 C 2.918582 1.126260 -1.588796 H 3.431751 0.541851 -2.363038 H 3.678988 1.416095 -0.857257 H 2.187987 0.469328 -1.061252 Methanol-30water-NPT-pos-1_04409 FINAL SINGLE POINT ENERGY -115.608927112824 Magnitude (Debye) : 1.73972 O 2.227812 2.269839 -2.025041 H 1.814546 2.001670 -2.826338 C 2.910972 1.126328 -1.583482 H 3.429794 0.545885 -2.338247 H 3.690126 1.414707 -0.873082 H 2.194664 0.461211 -1.056483 Methanol-30water-NPT-pos-1_04410 FINAL SINGLE POINT ENERGY -115.609078628000 Magnitude (Debye) : 1.77313 O 2.228841 2.272962 -2.033759 H 1.824809 1.995821 -2.854836 C 2.903376 1.125797 -1.577067 H 3.426364 0.550552 -2.319555 H 3.699391 1.415151 -0.888277 H 2.204613 0.453481 -1.053135 Methanol-30water-NPT-pos-1_04411 FINAL SINGLE POINT ENERGY -115.608457229646 Magnitude (Debye) : 1.80281 O 2.230015 2.276149 -2.042398 H 1.829542 1.990094 -2.889589 C 2.895954 1.124939 -1.569644 H 3.422565 0.553859 -2.309955 H 3.706331 1.417990 -0.901364 H 2.215779 0.446240 -1.049931 Methanol-30water-NPT-pos-1_04412 FINAL SINGLE POINT ENERGY -115.607238526416 Magnitude (Debye) : 1.82125 O 2.231065 2.279124 -2.051424 H 1.833048 1.987121 -2.921823 C 2.888931 1.123983 -1.561490 H 3.418605 0.554985 -2.310383 H 3.710653 1.423544 -0.911174 H 2.225799 0.439127 -1.045403 Methanol-30water-NPT-pos-1_04413 FINAL SINGLE POINT ENERGY -115.606429004458 Magnitude (Debye) : 1.82518 O 2.231785 2.281652 -2.061146 H 1.838421 1.988719 -2.944818 C 2.882576 1.123068 -1.553030 H 3.413554 0.554508 -2.319336 H 3.712135 1.431797 -0.917017 H 2.232574 0.431748 -1.038325 Methanol-30water-NPT-pos-1_04414 FINAL SINGLE POINT ENERGY -115.606631355197 Magnitude (Debye) : 1.81647 O 2.232068 2.283571 -2.071614 H 1.846944 1.995378 -2.955548 C 2.877118 1.122231 -1.544743 H 3.405801 0.553903 -2.333490 H 3.710576 1.442392 -0.918711 H 2.234836 0.424202 -1.028148 Methanol-30water-NPT-pos-1_04415 FINAL SINGLE POINT ENERGY -115.607486373868 Magnitude (Debye) : 1.80091 O 2.231920 2.284813 -2.082616 H 1.858125 2.006209 -2.954972 C 2.872674 1.121436 -1.537053 H 3.393825 0.554724 -2.348837 H 3.705825 1.454699 -0.916486 H 2.232438 0.417418 -1.015211 Methanol-30water-NPT-pos-1_04416 FINAL SINGLE POINT ENERGY -115.607984680230 Magnitude (Debye) : 1.78596 O 2.231456 2.285416 -2.093695 H 1.869829 2.019033 -2.948030 C 2.869220 1.120627 -1.530271 H 3.376830 0.557967 -2.361747 H 3.697868 1.467939 -0.910840 H 2.226215 0.413049 -1.000614 Methanol-30water-NPT-pos-1_04417 FINAL SINGLE POINT ENERGY -115.607613148662 Magnitude (Debye) : 1.77780 O 2.230887 2.285511 -2.104211 H 1.878661 2.030723 -2.942910 C 2.866607 1.119781 -1.524574 H 3.355041 0.563749 -2.369661 H 3.686914 1.481310 -0.902403 H 2.217514 0.412984 -0.985819 Methanol-30water-NPT-pos-1_04418 FINAL SINGLE POINT ENERGY -115.607198805345 Magnitude (Debye) : 1.77887 O 2.230432 2.285265 -2.113544 H 1.881277 2.038230 -2.947952 C 2.864604 1.118955 -1.520019 H 3.329742 0.571215 -2.371472 H 3.673423 1.494090 -0.891851 H 2.207657 0.418764 -0.972201 Methanol-30water-NPT-pos-1_04419 FINAL SINGLE POINT ENERGY -115.607270770635 Magnitude (Debye) : 1.78711 O 2.230174 2.284776 -2.121436 H 1.876609 2.040179 -2.966232 C 2.862934 1.118302 -1.516552 H 3.303144 0.578601 -2.367652 H 3.658090 1.505698 -0.879865 H 2.197543 0.431157 -0.960704 Methanol-30water-NPT-pos-1_04420 FINAL SINGLE POINT ENERGY -115.606821755334 Magnitude (Debye) : 1.79764 O 2.229988 2.284024 -2.128148 H 1.866891 2.037518 -2.992977 C 2.861311 1.118069 -1.514028 H 3.278069 0.583451 -2.360103 H 3.641778 1.515722 -0.867120 H 2.187432 0.449972 -0.951671 Methanol-30water-NPT-pos-1_04421 FINAL SINGLE POINT ENERGY -115.605392600085 Magnitude (Debye) : 1.80497 O 2.229636 2.282923 -2.134222 H 1.856074 2.032382 -3.019296 C 2.859476 1.118558 -1.512250 H 3.257422 0.583093 -2.351528 H 3.625434 1.523906 -0.854283 H 2.176917 0.474096 -0.944829 Methanol-30water-NPT-pos-1_04422 FINAL SINGLE POINT ENERGY -115.604121626125 Magnitude (Debye) : 1.80502 O 2.228899 2.281395 -2.140143 H 1.847660 2.026685 -3.037384 C 2.857236 1.120046 -1.511046 H 3.243480 0.575417 -2.344256 H 3.609997 1.530134 -0.842000 H 2.165076 0.501728 -0.939436 Methanol-30water-NPT-pos-1_04423 FINAL SINGLE POINT ENERGY -115.604250931835 Magnitude (Debye) : 1.79607 O 2.227650 2.279400 -2.146185 H 1.843647 2.021487 -3.042990 C 2.854487 1.122699 -1.510354 H 3.237221 0.559735 -2.338941 H 3.596320 1.534404 -0.830883 H 2.150837 0.530769 -0.934575 Methanol-30water-NPT-pos-1_04424 FINAL SINGLE POINT ENERGY -115.605758905135 Magnitude (Debye) : 1.77877 O 2.225883 2.276943 -2.152384 H 1.844316 2.016879 -3.035877 C 2.851212 1.126506 -1.510240 H 3.238092 0.537212 -2.334047 H 3.585086 1.536811 -0.821482 H 2.133476 0.559301 -0.929553 Methanol-30water-NPT-pos-1_04425 FINAL SINGLE POINT ENERGY -115.607467230604 Magnitude (Debye) : 1.75599 O 2.223717 2.274094 -2.158551 H 1.848217 2.011973 -3.019747 C 2.847437 1.131281 -1.510822 H 3.244342 0.510514 -2.326596 H 3.576732 1.537537 -0.814278 H 2.113101 0.585989 -0.924240 Methanol-30water-NPT-pos-1_04426 FINAL SINGLE POINT ENERGY -115.608255263599 Magnitude (Debye) : 1.73252 O 2.221395 2.270991 -2.164316 H 1.852312 2.004968 -3.001812 C 2.843187 1.136732 -1.512160 H 3.253675 0.482949 -2.313558 H 3.571398 1.536833 -0.809658 H 2.090837 0.610203 -0.919154 Methanol-30water-NPT-pos-1_04427 FINAL SINGLE POINT ENERGY -115.608366958837 Magnitude (Debye) : 1.71402 O 2.219217 2.267824 -2.169246 H 1.852809 1.993615 -2.990792 C 2.838475 1.142534 -1.514185 H 3.263844 0.457597 -2.292966 H 3.568908 1.535025 -0.807896 H 2.068594 0.631845 -0.915228 Methanol-30water-NPT-pos-1_04428 FINAL SINGLE POINT ENERGY -115.608798042154 Magnitude (Debye) : 1.70521 O 2.217406 2.264749 -2.173127 H 1.847160 1.976537 -2.992386 C 2.833306 1.148397 -1.516697 H 3.273051 0.436714 -2.264447 H 3.568808 1.532521 -0.809107 H 2.048536 0.651022 -0.913390 Methanol-30water-NPT-pos-1_04429 FINAL SINGLE POINT ENERGY -115.609193268959 Magnitude (Debye) : 1.70791 O 2.215974 2.261796 -2.176210 H 1.835946 1.954683 -3.005195 C 2.827697 1.154104 -1.519397 H 3.280171 0.421402 -2.229284 H 3.570448 1.529843 -0.813193 H 2.032507 0.667761 -0.914155 Methanol-30water-NPT-pos-1_04430 FINAL SINGLE POINT ENERGY -115.608514518456 Magnitude (Debye) : 1.71948 O 2.214742 2.258870 -2.179103 H 1.822361 1.931135 -3.022116 C 2.821681 1.159529 -1.521928 H 3.284848 0.411471 -2.190205 H 3.573080 1.527628 -0.819794 H 2.021600 0.681865 -0.917379 Methanol-30water-NPT-pos-1_04431 FINAL SINGLE POINT ENERGY -115.606949241566 Magnitude (Debye) : 1.73369 O 2.213469 2.255835 -2.182449 H 1.810011 1.909470 -3.035312 C 2.815310 1.164633 -1.523915 H 3.287459 0.405535 -2.150958 H 3.575961 1.526614 -0.828266 H 2.015950 0.692914 -0.922194 Methanol-30water-NPT-pos-1_04432 FINAL SINGLE POINT ENERGY -115.605612007319 Magnitude (Debye) : 1.74352 O 2.211960 2.252601 -2.186704 H 1.801340 1.892412 -3.039583 C 2.808663 1.169445 -1.525021 H 3.288903 0.401427 -2.115658 H 3.578428 1.527579 -0.837735 H 2.014742 0.700348 -0.927127 Methanol-30water-NPT-pos-1_04433 FINAL SINGLE POINT ENERGY -115.605393245161 Magnitude (Debye) : 1.74369 O 2.210104 2.249148 -2.192074 H 1.797163 1.881278 -3.033274 C 2.801866 1.173998 -1.524998 H 3.290134 0.397021 -2.087919 H 3.579939 1.531247 -0.847224 H 2.016458 0.703630 -0.930376 Methanol-30water-NPT-pos-1_04434 FINAL SINGLE POINT ENERGY -115.606222109114 Magnitude (Debye) : 1.73231 O 2.207899 2.245539 -2.198514 H 1.796608 1.875780 -3.018257 C 2.795107 1.178268 -1.523728 H 3.291591 0.391226 -2.070031 H 3.580073 1.538166 -0.855811 H 2.019347 0.702456 -0.930237 Methanol-30water-NPT-pos-1_04435 FINAL SINGLE POINT ENERGY -115.607189248281 Magnitude (Debye) : 1.71182 O 2.205460 2.241920 -2.205738 H 1.797132 1.873982 -2.999739 C 2.788624 1.182125 -1.521230 H 3.292842 0.384565 -2.062549 H 3.578519 1.548583 -0.862784 H 2.022018 0.696993 -0.925591 Methanol-30water-NPT-pos-1_04436 FINAL SINGLE POINT ENERGY -115.607673496380 Magnitude (Debye) : 1.68871 O 2.203007 2.238505 -2.213280 H 1.794869 1.872619 -2.985341 C 2.782659 1.185355 -1.517616 H 3.292730 0.378945 -2.064469 H 3.575067 1.562381 -0.867719 H 2.023905 0.688057 -0.916268 Methanol-30water-NPT-pos-1_04437 FINAL SINGLE POINT ENERGY -115.608219681552 Magnitude (Debye) : 1.67079 O 2.200764 2.235489 -2.220677 H 1.786089 1.868403 -2.982169 C 2.777391 1.187725 -1.513042 H 3.289898 0.376807 -2.073776 H 3.569603 1.579074 -0.870483 H 2.025373 0.677085 -0.903095 Methanol-30water-NPT-pos-1_04438 FINAL SINGLE POINT ENERGY -115.609145127392 Magnitude (Debye) : 1.66327 O 2.198799 2.232916 -2.227740 H 1.769633 1.860179 -2.992330 C 2.772905 1.189055 -1.507681 H 3.283333 0.380222 -2.088038 H 3.562117 1.597872 -0.871183 H 2.027384 0.665883 -0.887598 Methanol-30water-NPT-pos-1_04439 FINAL SINGLE POINT ENERGY -115.609535871035 Magnitude (Debye) : 1.66647 O 2.196941 2.230619 -2.234654 H 1.748016 1.849808 -3.011343 C 2.769185 1.189275 -1.501713 H 3.272708 0.390286 -2.104877 H 3.552718 1.617789 -0.870083 H 2.030975 0.656231 -0.871523 Methanol-30water-NPT-pos-1_04440 FINAL SINGLE POINT ENERGY -115.608932166738 Magnitude (Debye) : 1.67669 O 2.194879 2.228325 -2.241760 H 1.725733 1.840624 -3.031579 C 2.766139 1.188447 -1.495317 H 3.258514 0.406843 -2.122296 H 3.541651 1.637754 -0.867523 H 2.036775 0.649515 -0.856383 Methanol-30water-NPT-pos-1_04441 FINAL SINGLE POINT ENERGY -115.608018372786 Magnitude (Debye) : 1.68890 O 2.192311 2.225793 -2.249307 H 1.706899 1.835424 -3.046423 C 2.763629 1.186775 -1.488673 H 3.242030 0.428464 -2.138908 H 3.529318 1.656730 -0.863851 H 2.044729 0.646477 -0.843155 Methanol-30water-NPT-pos-1_04442 FINAL SINGLE POINT ENERGY -115.607560771742 Magnitude (Debye) : 1.69890 O 2.189034 2.222880 -2.257350 H 1.694027 1.835526 -3.052155 C 2.761501 1.184581 -1.481959 H 3.225158 0.452650 -2.154028 H 3.516275 1.673821 -0.859394 H 2.054008 0.647121 -0.832144 Methanol-30water-NPT-pos-1_04443 FINAL SINGLE POINT ENERGY -115.607606291660 Magnitude (Debye) : 1.70421 O 2.184980 2.219564 -2.265743 H 1.687686 1.840586 -3.048266 C 2.759622 1.182266 -1.475357 H 3.210126 0.476284 -2.167562 H 3.503209 1.688351 -0.854432 H 2.063115 0.650751 -0.823009 Methanol-30water-NPT-pos-1_04444 FINAL SINGLE POINT ENERGY -115.607539275704 Magnitude (Debye) : 1.70426 O 2.180237 2.215946 -2.274166 H 1.686406 1.848653 -3.037422 C 2.757902 1.180243 -1.469073 H 3.199040 0.496315 -2.179638 H 3.490894 1.699923 -0.849202 H 2.070176 0.656170 -0.814964 Methanol-30water-NPT-pos-1_04445 FINAL SINGLE POINT ENERGY -115.606751191794 Magnitude (Debye) : 1.70019 O 2.175048 2.212230 -2.282141 H 1.686749 1.856396 -3.025219 C 2.756309 1.178855 -1.463349 H 3.193400 0.510489 -2.190038 H 3.480122 1.708422 -0.843883 H 2.073423 0.662032 -0.807163 Methanol-30water-NPT-pos-1_04446 FINAL SINGLE POINT ENERGY -115.605641902764 Magnitude (Debye) : 1.69397 O 2.169756 2.208665 -2.289125 H 1.684155 1.859879 -3.018798 C 2.754841 1.178309 -1.458453 H 3.193770 0.517820 -2.197771 H 3.471594 1.713979 -0.838606 H 2.071747 0.667282 -0.799175 Methanol-30water-NPT-pos-1_04447 FINAL SINGLE POINT ENERGY -115.605237533524 Magnitude (Debye) : 1.68749 O 2.164641 2.205424 -2.294719 H 1.675274 1.856278 -3.023326 C 2.753487 1.178653 -1.454633 H 3.199753 0.518584 -2.201100 H 3.465782 1.716889 -0.833481 H 2.065115 0.671495 -0.791347 Methanol-30water-NPT-pos-1_04448 FINAL SINGLE POINT ENERGY -115.605407464709 Magnitude (Debye) : 1.68252 O 2.159745 2.202479 -2.298895 H 1.660537 1.845625 -3.038249 C 2.752196 1.179799 -1.452059 H 3.210242 0.513926 -2.198049 H 3.462807 1.717523 -0.828637 H 2.054602 0.674938 -0.784806 Methanol-30water-NPT-pos-1_04449 FINAL SINGLE POINT ENERGY -115.605210606656 Magnitude (Debye) : 1.68061 O 2.154881 2.199616 -2.301963 H 1.643952 1.830616 -3.057721 C 2.750869 1.181590 -1.450792 H 3.223783 0.505347 -2.187054 H 3.462382 1.716256 -0.824247 H 2.042009 0.678333 -0.781076 Methanol-30water-NPT-pos-1_04450 FINAL SINGLE POINT ENERGY -115.604760297112 Magnitude (Debye) : 1.68232 O 2.149800 2.196558 -2.304326 H 1.630377 1.814747 -3.074634 C 2.749395 1.183856 -1.450777 H 3.238898 0.494288 -2.167465 H 3.463842 1.713448 -0.820529 H 2.029279 0.682493 -0.781539 Methanol-30water-NPT-pos-1_04451 FINAL SINGLE POINT ENERGY -115.605014211340 Magnitude (Debye) : 1.68694 O 2.144331 2.193068 -2.306295 H 1.623324 1.800754 -3.083780 C 2.747681 1.186465 -1.451871 H 3.254320 0.481875 -2.139763 H 3.466260 1.709475 -0.817694 H 2.017967 0.687992 -0.786971 Methanol-30water-NPT-pos-1_04452 FINAL SINGLE POINT ENERGY -115.606432142043 Magnitude (Debye) : 1.69273 O 2.138440 2.189009 -2.308022 H 1.624233 1.790003 -3.082874 C 2.745676 1.189338 -1.453878 H 3.269133 0.468800 -2.105528 H 3.468593 1.704806 -0.815888 H 2.008886 0.694969 -0.797286 Methanol-30water-NPT-pos-1_04453 FINAL SINGLE POINT ENERGY -115.608498784191 Magnitude (Debye) : 1.69740 O 2.132234 2.184364 -2.309518 H 1.632450 1.782342 -3.072631 C 2.743391 1.192446 -1.456585 H 3.282816 0.455343 -2.067194 H 3.469866 1.700066 -0.815123 H 2.001973 0.703061 -0.811474 Methanol-30water-NPT-pos-1_04454 FINAL SINGLE POINT ENERGY -115.609988507367 Magnitude (Debye) : 1.69901 O 2.125954 2.179244 -2.310648 H 1.645338 1.776087 -3.056727 C 2.740907 1.195792 -1.459796 H 3.295159 0.441540 -2.027650 H 3.469311 1.696055 -0.815224 H 1.996361 0.711458 -0.827752 Methanol-30water-NPT-pos-1_04455 FINAL SINGLE POINT ENERGY -115.610072741187 Magnitude (Debye) : 1.69677 O 2.119941 2.173885 -2.311170 H 1.658668 1.768224 -3.041397 C 2.738365 1.199374 -1.463341 H 3.306079 0.427461 -1.989773 H 3.466467 1.693698 -0.815818 H 1.990689 0.719091 -0.843893 Methanol-30water-NPT-pos-1_04456 FINAL SINGLE POINT ENERGY -115.609309821176 Magnitude (Debye) : 1.69142 O 2.114538 2.168570 -2.310829 H 1.667942 1.755392 -3.033530 C 2.735921 1.203137 -1.467066 H 3.315397 0.413495 -1.956025 H 3.461177 1.693926 -0.816381 H 1.983634 0.724941 -0.857741 Methanol-30water-NPT-pos-1_04457 FINAL SINGLE POINT ENERGY -115.608610380125 Magnitude (Debye) : 1.68501 O 2.109915 2.163488 -2.309582 H 1.670795 1.735935 -3.036864 C 2.733695 1.206934 -1.470793 H 3.322712 0.400496 -1.928222 H 3.453521 1.697520 -0.816342 H 1.974539 0.728395 -0.867765 Methanol-30water-NPT-pos-1_04458 FINAL SINGLE POINT ENERGY -115.607681223005 Magnitude (Debye) : 1.67967 O 2.105975 2.158619 -2.307740 H 1.668480 1.711531 -3.049275 C 2.731719 1.210530 -1.474292 H 3.327454 0.389692 -1.907512 H 3.443704 1.704951 -0.815220 H 1.963817 0.729484 -0.873407 Methanol-30water-NPT-pos-1_04459 FINAL SINGLE POINT ENERGY -115.606067627202 Magnitude (Debye) : 1.67632 O 2.102435 2.153784 -2.305852 H 1.664567 1.686336 -3.064504 C 2.729933 1.213644 -1.477278 H 3.329093 0.382410 -1.894468 H 3.431952 1.716246 -0.812764 H 1.952889 0.728836 -0.875056 Methanol-30water-NPT-pos-1_04460 FINAL SINGLE POINT ENERGY -115.604458568649 Magnitude (Debye) : 1.67443 O 2.098994 2.148784 -2.304449 H 1.662519 1.664704 -3.076062 C 2.728216 1.216021 -1.479436 H 3.327367 0.379736 -1.889226 H 3.418463 1.730941 -0.809029 H 1.943681 0.727386 -0.873695 Methanol-30water-NPT-pos-1_04461 FINAL SINGLE POINT ENERGY -115.604008169160 Magnitude (Debye) : 1.67285 O 2.095431 2.143499 -2.303898 H 1.664357 1.649611 -3.079678 C 2.726429 1.217498 -1.480466 H 3.322463 0.382245 -1.891600 H 3.403412 1.748111 -0.804392 H 1.937977 0.726016 -0.870448 Methanol-30water-NPT-pos-1_04462 FINAL SINGLE POINT ENERGY -115.605140722192 Magnitude (Debye) : 1.67053 O 2.091639 2.137928 -2.304359 H 1.670414 1.642095 -3.074026 C 2.724459 1.218041 -1.480130 H 3.315081 0.389853 -1.901173 H 3.387050 1.766509 -0.799467 H 1.936928 0.725256 -0.866228 Methanol-30water-NPT-pos-1_04463 FINAL SINGLE POINT ENERGY -115.607187361817 Magnitude (Debye) : 1.66719 O 2.087633 2.132206 -2.305791 H 1.679401 1.641129 -3.060853 C 2.722254 1.217748 -1.478288 H 3.306385 0.401845 -1.917349 H 3.369815 1.784759 -0.794967 H 1.940786 0.725128 -0.861532 Methanol-30water-NPT-pos-1_04464 FINAL SINGLE POINT ENERGY -115.608820067943 Magnitude (Debye) : 1.66369 O 2.083541 2.126600 -2.307951 H 1.688531 1.643654 -3.044910 C 2.719827 1.216827 -1.474929 H 3.297785 0.417087 -1.939326 H 3.352433 1.801575 -0.791513 H 1.948860 0.725105 -0.856372 Methanol-30water-NPT-pos-1_04465 FINAL SINGLE POINT ENERGY -115.609422678215 Magnitude (Debye) : 1.66174 O 2.079560 2.121462 -2.310432 H 1.694002 1.645134 -3.033097 C 2.717257 1.215530 -1.470185 H 3.290622 0.434381 -1.965981 H 3.335935 1.815947 -0.789479 H 1.959659 0.724184 -0.850329 Methanol-30water-NPT-pos-1_04466 FINAL SINGLE POINT ENERGY -115.609604957315 Magnitude (Debye) : 1.66239 O 2.075854 2.117106 -2.312824 H 1.692484 1.641380 -3.031613 C 2.714659 1.214093 -1.464323 H 3.285817 0.452843 -1.995702 H 3.321576 1.827274 -0.788892 H 1.971247 0.721099 -0.842758 Methanol-30water-NPT-pos-1_04467 FINAL SINGLE POINT ENERGY -115.609679267502 Magnitude (Debye) : 1.66488 O 2.072409 2.113629 -2.314965 H 1.683251 1.631224 -3.041814 C 2.712152 1.212669 -1.457721 H 3.283677 0.472077 -2.026296 H 3.310661 1.835398 -0.789443 H 1.981778 0.714666 -0.833136 Methanol-30water-NPT-pos-1_04468 FINAL SINGLE POINT ENERGY -115.608896832331 Magnitude (Debye) : 1.66736 O 2.069005 2.110862 -2.317018 H 1.668784 1.617340 -3.058990 C 2.709817 1.211318 -1.450798 H 3.283949 0.492044 -2.055114 H 3.304309 1.840519 -0.790598 H 1.990097 0.704214 -0.821481 Methanol-30water-NPT-pos-1_04469 FINAL SINGLE POINT ENERGY -115.607187909561 Magnitude (Debye) : 1.66876 O 2.065335 2.108504 -2.319280 H 1.653030 1.604149 -3.075692 C 2.707664 1.210014 -1.443944 H 3.286064 0.512715 -2.079405 H 3.303210 1.843009 -0.791782 H 1.996095 0.689898 -0.808612 Methanol-30water-NPT-pos-1_04470 FINAL SINGLE POINT ENERGY -115.605611363220 Magnitude (Debye) : 1.66977 O 2.061136 2.106283 -2.321951 H 1.639393 1.595347 -3.085583 C 2.705643 1.208704 -1.437455 H 3.289446 0.533737 -2.096797 H 3.307418 1.843200 -0.792584 H 2.000637 0.672727 -0.796070 Methanol-30water-NPT-pos-1_04471 FINAL SINGLE POINT ENERGY -115.605195418854 Magnitude (Debye) : 1.67234 O 2.056268 2.104035 -2.325056 H 1.629807 1.592767 -3.085228 C 2.703691 1.207357 -1.431517 H 3.293763 0.554262 -2.105721 H 3.316272 1.841244 -0.792910 H 2.005093 0.654286 -0.785697 Methanol-30water-NPT-pos-1_04472 FINAL SINGLE POINT ENERGY -115.605992555438 Magnitude (Debye) : 1.67867 O 2.050733 2.101735 -2.328437 H 1.624495 1.596120 -3.074487 C 2.701776 1.206008 -1.426222 H 3.299065 0.572962 -2.105693 H 3.328472 1.837132 -0.792979 H 2.010759 0.636294 -0.779110 Methanol-30water-NPT-pos-1_04473 FINAL SINGLE POINT ENERGY -115.607104186063 Magnitude (Debye) : 1.69028 O 2.044683 2.099496 -2.331768 H 1.621889 1.603011 -3.056516 C 2.699928 1.204767 -1.421605 H 3.305791 0.588181 -2.097370 H 3.342308 1.830838 -0.793180 H 2.018390 0.620198 -0.777277 Methanol-30water-NPT-pos-1_04474 FINAL SINGLE POINT ENERGY -115.607556433411 Magnitude (Debye) : 1.70735 O 2.038402 2.097553 -2.334581 H 1.618739 1.609194 -3.037350 C 2.698234 1.203804 -1.417680 H 3.314625 0.598218 -2.082378 H 3.355965 1.822518 -0.793847 H 2.027946 0.606873 -0.780282 Methanol-30water-NPT-pos-1_04475 FINAL SINGLE POINT ENERGY -115.607570039101 Magnitude (Debye) : 1.72799 O 2.032231 2.096169 -2.336369 H 1.611051 1.609765 -3.024026 C 2.696817 1.203300 -1.414482 H 3.326200 0.601695 -2.062891 H 3.367824 1.812669 -0.795059 H 2.038543 0.596482 -0.787293 Methanol-30water-NPT-pos-1_04476 FINAL SINGLE POINT ENERGY -115.607898114721 Magnitude (Debye) : 1.74844 O 2.026416 2.095473 -2.336821 H 1.596370 1.601772 -3.020651 C 2.695824 1.203398 -1.412098 H 3.340688 0.597983 -2.041058 H 3.376684 1.802184 -0.796537 H 2.048608 0.588517 -0.796735 Methanol-30water-NPT-pos-1_04477 FINAL SINGLE POINT ENERGY -115.608066746963 Magnitude (Debye) : 1.76477 O 2.020973 2.095315 -2.336011 H 1.575793 1.586417 -3.025298 C 2.695406 1.204144 -1.410671 H 3.357452 0.587508 -2.018512 H 3.381878 1.792295 -0.797654 H 2.056265 0.582061 -0.806671 Methanol-30water-NPT-pos-1_04478 FINAL SINGLE POINT ENERGY -115.607287638917 Magnitude (Debye) : 1.77440 O 2.015730 2.095332 -2.334293 H 1.553233 1.568129 -3.031592 C 2.695690 1.205458 -1.410362 H 3.374971 0.571785 -1.996191 H 3.383256 1.784393 -0.797566 H 2.059905 0.576269 -0.815364 Methanol-30water-NPT-pos-1_04479 FINAL SINGLE POINT ENERGY -115.606085035501 Magnitude (Debye) : 1.77676 O 2.010493 2.095130 -2.332051 H 1.532907 1.551703 -3.032874 C 2.696733 1.207133 -1.411273 H 3.391161 0.553112 -1.974522 H 3.381035 1.779787 -0.795412 H 2.058750 0.570898 -0.821813 Methanol-30water-NPT-pos-1_04480 FINAL SINGLE POINT ENERGY -115.605592498229 Magnitude (Debye) : 1.77339 O 2.005149 2.094423 -2.329550 H 1.517633 1.540395 -3.024846 C 2.698504 1.208880 -1.413385 H 3.403918 0.534067 -1.953768 H 3.375562 1.779428 -0.790587 H 2.053144 0.566583 -0.825992 Methanol-30water-NPT-pos-1_04481 FINAL SINGLE POINT ENERGY -115.606329961612 Magnitude (Debye) : 1.76722 O 1.999718 2.093084 -2.326905 H 1.508301 1.535330 -3.006287 C 2.700901 1.210412 -1.416546 H 3.411657 0.517009 -1.934326 H 3.367073 1.783690 -0.782995 H 2.044382 0.564647 -0.828655 Methanol-30water-NPT-pos-1_04482 FINAL SINGLE POINT ENERGY -115.607802917834 Magnitude (Debye) : 1.76164 O 1.994346 2.091162 -2.324087 H 1.503786 1.535460 -2.979025 C 2.703792 1.211522 -1.420487 H 3.413677 0.503706 -1.916876 H 3.355591 1.792264 -0.773179 H 2.034217 0.566572 -0.830866 Methanol-30water-NPT-pos-1_04483 FINAL SINGLE POINT ENERGY -115.608980921621 Magnitude (Debye) : 1.75967 O 1.989302 2.088874 -2.320942 H 1.500969 1.537631 -2.947629 C 2.707030 1.212147 -1.424866 H 3.410314 0.495081 -1.902402 H 3.341006 1.804221 -0.762261 H 2.024321 0.573437 -0.833521 Methanol-30water-NPT-pos-1_04484 FINAL SINGLE POINT ENERGY -115.609336910205 Magnitude (Debye) : 1.76303 O 1.984925 2.086559 -2.317232 H 1.495269 1.537197 -2.918332 C 2.710456 1.212381 -1.429314 H 3.402914 0.491110 -1.892127 H 3.323318 1.818218 -0.751695 H 2.015885 0.585526 -0.837039 Methanol-30water-NPT-pos-1_04485 FINAL SINGLE POINT ENERGY -115.609445151354 Magnitude (Debye) : 1.77147 O 1.981500 2.084539 -2.312785 H 1.482458 1.529994 -2.896425 C 2.713878 1.212450 -1.433480 H 3.393615 0.490883 -1.887356 H 3.302906 1.832793 -0.742923 H 2.009428 0.602179 -0.841239 Methanol-30water-NPT-pos-1_04486 FINAL SINGLE POINT ENERGY -115.609474353058 Magnitude (Debye) : 1.78243 O 1.979084 2.082933 -2.307678 H 1.461347 1.515218 -2.883030 C 2.717086 1.212648 -1.437078 H 3.384891 0.492937 -1.889218 H 3.280706 1.846651 -0.737053 H 2.004790 0.621845 -0.845389 Methanol-30water-NPT-pos-1_04487 FINAL SINGLE POINT ENERGY -115.608675886777 Magnitude (Debye) : 1.79161 O 1.977456 2.081595 -2.302257 H 1.434701 1.496238 -2.874585 C 2.719873 1.213249 -1.439927 H 3.378875 0.495862 -1.898302 H 3.258251 1.858893 -0.734622 H 2.001307 0.642317 -0.848393 Methanol-30water-NPT-pos-1_04488 FINAL SINGLE POINT ENERGY -115.606958227790 Magnitude (Debye) : 1.79440 O 1.976246 2.080259 -2.296966 H 1.407234 1.478291 -2.865679 C 2.722083 1.214417 -1.441975 H 3.376660 0.498992 -1.914275 H 3.237564 1.869143 -0.735497 H 1.998171 0.661130 -0.849125 Methanol-30water-NPT-pos-1_04489 FINAL SINGLE POINT ENERGY -115.605262474579 Magnitude (Debye) : 1.78804 O 1.975104 2.078704 -2.292167 H 1.383162 1.465832 -2.851947 C 2.723632 1.216155 -1.443286 H 3.377962 0.502763 -1.935713 H 3.220918 1.877530 -0.738948 H 1.994890 0.676052 -0.846823 Methanol-30water-NPT-pos-1_04490 FINAL SINGLE POINT ENERGY -115.604573163688 Magnitude (Debye) : 1.77256 O 1.973792 2.076840 -2.288084 H 1.365023 1.461400 -2.831229 C 2.724509 1.218317 -1.444004 H 3.381385 0.508472 -1.960305 H 3.210494 1.884515 -0.743908 H 1.991680 0.685528 -0.841407 Methanol-30water-NPT-pos-1_04491 FINAL SINGLE POINT ENERGY -115.605189391677 Magnitude (Debye) : 1.75062 O 1.972208 2.074715 -2.284800 H 1.353363 1.465470 -2.803646 C 2.724751 1.220689 -1.444277 H 3.385080 0.517605 -1.985365 H 3.207975 1.890567 -0.749370 H 1.989574 0.688916 -0.833560 Methanol-30water-NPT-pos-1_04492 FINAL SINGLE POINT ENERGY -115.606565653876 Magnitude (Debye) : 1.72664 O 1.970395 2.072516 -2.282261 H 1.346607 1.476474 -2.771390 C 2.724435 1.223078 -1.444208 H 3.387423 0.531172 -2.008413 H 3.214196 1.895812 -0.754795 H 1.990161 0.686454 -0.824523 Methanol-30water-NPT-pos-1_04493 FINAL SINGLE POINT ENERGY -115.607821932121 Magnitude (Debye) : 1.70603 O 1.968539 2.070552 -2.280289 H 1.340981 1.490869 -2.738320 C 2.723682 1.225378 -1.443820 H 3.387470 0.549298 -2.027620 H 3.228944 1.899830 -0.760318 H 1.995093 0.679012 -0.815715 Methanol-30water-NPT-pos-1_04494 FINAL SINGLE POINT ENERGY -115.608599194807 Magnitude (Debye) : 1.69389 O 1.966917 2.069199 -2.278623 H 1.331151 1.503845 -2.709005 C 2.722652 1.227587 -1.443069 H 3.385149 0.571096 -2.042070 H 3.250995 1.901746 -0.766650 H 2.005591 0.667777 -0.808344 Methanol-30water-NPT-pos-1_04495 FINAL SINGLE POINT ENERGY -115.609314179683 Magnitude (Debye) : 1.69292 O 1.965750 2.068764 -2.277032 H 1.312521 1.511408 -2.686821 C 2.721531 1.229791 -1.441878 H 3.381251 0.594750 -2.051845 H 3.278362 1.900567 -0.774720 H 2.022105 0.653955 -0.803121 Methanol-30water-NPT-pos-1_04496 FINAL SINGLE POINT ENERGY -115.609834170123 Magnitude (Debye) : 1.70179 O 1.965002 2.069311 -2.275433 H 1.284446 1.512955 -2.672038 C 2.720504 1.232116 -1.440185 H 3.377242 0.617780 -2.057927 H 3.308660 1.895594 -0.785252 H 2.044181 0.638544 -0.800118 Methanol-30water-NPT-pos-1_04497 FINAL SINGLE POINT ENERGY -115.609332253702 Magnitude (Debye) : 1.71534 O 1.964335 2.070647 -2.273892 H 1.251089 1.511539 -2.661947 C 2.719754 1.234682 -1.437987 H 3.374837 0.637516 -2.061884 H 3.339511 1.886732 -0.798440 H 2.070527 0.622210 -0.798779 Methanol-30water-NPT-pos-1_04498 FINAL SINGLE POINT ENERGY -115.607796022556 Magnitude (Debye) : 1.72706 O 1.963286 2.072469 -2.272514 H 1.218836 1.511491 -2.652884 C 2.719468 1.237549 -1.435379 H 3.375403 0.651704 -2.065325 H 3.368895 1.874625 -0.813810 H 2.099272 0.605295 -0.798098 Methanol-30water-NPT-pos-1_04499 FINAL SINGLE POINT ENERGY -115.606224619824 Magnitude (Debye) : 1.73205 O 1.961472 2.074517 -2.271356 H 1.193305 1.516163 -2.641999 C 2.719852 1.240682 -1.432579 H 3.379356 0.659101 -2.069305 H 3.395405 1.860614 -0.830278 H 2.128367 0.587984 -0.796944 Methanol-30water-NPT-pos-1_04500 FINAL SINGLE POINT ENERGY -115.605513655279 Magnitude (Debye) : 1.72868 O 1.958691 2.076636 -2.270400 H 1.177832 1.527107 -2.627891 C 2.721123 1.243928 -1.429903 H 3.385899 0.659740 -2.073992 H 3.418349 1.846536 -0.846362 H 2.156022 0.570610 -0.794457 Methanol-30water-NPT-pos-1_04501 FINAL SINGLE POINT ENERGY -115.605750892507 Magnitude (Debye) : 1.71869 O 1.954962 2.078780 -2.269559 H 1.172971 1.544014 -2.610622 C 2.723478 1.247035 -1.427705 H 3.393282 0.654768 -2.078777 H 3.437653 1.834411 -0.860498 H 2.181022 0.553943 -0.790359 Methanol-30water-NPT-pos-1_04502 FINAL SINGLE POINT ENERGY -115.606257777711 Magnitude (Debye) : 1.70650 O 1.950522 2.081015 -2.268679 H 1.176237 1.564729 -2.591598 C 2.727052 1.249709 -1.426292 H 3.399403 0.645981 -2.082708 H 3.453595 1.826052 -0.871391 H 2.202774 0.539284 -0.785013 Methanol-30water-NPT-pos-1_04503 FINAL SINGLE POINT ENERGY -115.606264564501 Magnitude (Debye) : 1.69803 O 1.945816 2.083508 -2.267544 H 1.182114 1.585348 -2.573335 C 2.731905 1.251676 -1.425871 H 3.402433 0.635324 -2.084939 H 3.466442 1.822707 -0.878316 H 2.221125 0.528273 -0.779203 Methanol-30water-NPT-pos-1_04504 FINAL SINGLE POINT ENERGY -115.605975028412 Magnitude (Debye) : 1.69873 O 1.941398 2.086475 -2.265912 H 1.183303 1.601012 -2.558801 C 2.738027 1.252758 -1.426526 H 3.401257 0.624492 -2.085050 H 3.476153 1.824823 -0.881279 H 2.236084 0.522500 -0.773769 Methanol-30water-NPT-pos-1_04505 FINAL SINGLE POINT ENERGY -115.606322813905 Magnitude (Debye) : 1.71112 O 1.937699 2.090046 -2.263597 H 1.174262 1.608064 -2.549979 C 2.745334 1.252911 -1.428231 H 3.395683 0.614663 -2.083198 H 3.482312 1.832025 -0.880993 H 2.247608 0.523113 -0.769266 Methanol-30water-NPT-pos-1_04506 FINAL SINGLE POINT ENERGY -115.607130452214 Magnitude (Debye) : 1.73371 O 1.934771 2.094117 -2.260564 H 1.155243 1.606424 -2.546463 C 2.753665 1.252235 -1.430874 H 3.386482 0.606328 -2.080153 H 3.484307 1.843288 -0.878673 H 2.255499 0.530560 -0.765777 Methanol-30water-NPT-pos-1_04507 FINAL SINGLE POINT ENERGY -115.607283121730 Magnitude (Debye) : 1.76168 O 1.932291 2.098369 -2.256914 H 1.132232 1.599441 -2.545697 C 2.762771 1.250966 -1.434287 H 3.375253 0.599247 -2.077226 H 3.481683 1.857228 -0.875740 H 2.259415 0.544508 -0.762891 Methanol-30water-NPT-pos-1_04508 FINAL SINGLE POINT ENERGY -115.606691890409 Magnitude (Debye) : 1.78881 O 1.929822 2.102432 -2.252804 H 1.112907 1.591470 -2.544601 C 2.772335 1.249431 -1.438286 H 3.364107 0.592580 -2.076043 H 3.474479 1.872416 -0.873527 H 2.258998 0.563950 -0.759865 Methanol-30water-NPT-pos-1_04509 FINAL SINGLE POINT ENERGY -115.606330758880 Magnitude (Debye) : 1.80979 O 1.927044 2.106020 -2.248377 H 1.103154 1.585905 -2.540860 C 2.782002 1.247991 -1.442704 H 3.355142 0.585265 -2.078111 H 3.463443 1.887651 -0.873062 H 2.254071 0.587468 -0.755921 Methanol-30water-NPT-pos-1_04510 FINAL SINGLE POINT ENERGY -115.606943423110 Magnitude (Debye) : 1.82170 O 1.923839 2.108982 -2.243738 H 1.105724 1.584482 -2.533391 C 2.791425 1.246951 -1.447423 H 3.349825 0.576592 -2.084247 H 3.450060 1.902131 -0.874941 H 2.244891 0.613572 -0.750615 Methanol-30water-NPT-pos-1_04511 FINAL SINGLE POINT ENERGY -115.608222167639 Magnitude (Debye) : 1.82448 O 1.920307 2.111308 -2.238945 H 1.119940 1.587095 -2.522426 C 2.800292 1.246485 -1.452389 H 3.348535 0.566721 -2.094133 H 3.436389 1.915502 -0.879308 H 2.232343 0.640974 -0.744118 Methanol-30water-NPT-pos-1_04512 FINAL SINGLE POINT ENERGY -115.608945893047 Magnitude (Debye) : 1.82053 O 1.916750 2.113132 -2.233994 H 1.141638 1.591627 -2.509513 C 2.808339 1.246626 -1.457592 H 3.350538 0.556783 -2.106309 H 3.424762 1.927761 -0.885943 H 2.217959 0.668684 -0.737265 Methanol-30water-NPT-pos-1_04513 FINAL SINGLE POINT ENERGY -115.608305049203 Magnitude (Debye) : 1.81384 O 1.913642 2.114719 -2.228821 H 1.163631 1.593995 -2.497334 C 2.815349 1.247312 -1.463030 H 3.354402 0.548488 -2.118663 H 3.417391 1.939036 -0.894451 H 2.203717 0.695907 -0.731313 Methanol-30water-NPT-pos-1_04514 FINAL SINGLE POINT ENERGY -115.607092828938 Magnitude (Debye) : 1.80851 O 1.911469 2.116380 -2.223344 H 1.177986 1.589402 -2.488874 C 2.821152 1.248473 -1.468671 H 3.358558 0.543502 -2.129120 H 3.415965 1.949306 -0.904496 H 2.191688 0.721855 -0.727504 Methanol-30water-NPT-pos-1_04515 FINAL SINGLE POINT ENERGY -115.606502118452 Magnitude (Debye) : 1.80750 O 1.910454 2.118285 -2.217557 H 1.180526 1.575325 -2.485773 C 2.825644 1.250098 -1.474423 H 3.361763 0.542900 -2.136225 H 3.421353 1.958182 -0.915998 H 2.183653 0.745613 -0.726642 Methanol-30water-NPT-pos-1_04516 FINAL SINGLE POINT ENERGY -115.606132598637 Magnitude (Debye) : 1.81162 O 1.910367 2.120310 -2.211602 H 1.173853 1.553926 -2.487156 C 2.828789 1.252267 -1.480147 H 3.363357 0.546862 -2.139474 H 3.433505 1.964893 -0.929166 H 2.180810 0.766086 -0.728807 Methanol-30water-NPT-pos-1_04517 FINAL SINGLE POINT ENERGY -115.605246177537 Magnitude (Debye) : 1.81896 O 1.910686 2.122127 -2.205725 H 1.164968 1.530746 -2.490408 C 2.830632 1.255144 -1.485672 H 3.363340 0.554594 -2.139419 H 3.451577 1.968490 -0.944358 H 2.183620 0.782049 -0.733260 Methanol-30water-NPT-pos-1_04518 FINAL SINGLE POINT ENERGY -115.604327923449 Magnitude (Debye) : 1.82541 O 1.910893 2.123414 -2.200172 H 1.160707 1.511479 -2.492850 C 2.831299 1.258938 -1.490836 H 3.362297 0.564470 -2.137545 H 3.474184 1.968167 -0.961856 H 2.191812 0.792278 -0.738542 Methanol-30water-NPT-pos-1_04519 FINAL SINGLE POINT ENERGY -115.604433128597 Magnitude (Debye) : 1.82630 O 1.910647 2.123987 -2.195133 H 1.165219 1.499981 -2.492740 C 2.830996 1.263841 -1.495514 H 3.361126 0.574412 -2.135912 H 3.499703 1.963561 -0.981667 H 2.204563 0.795753 -0.742796 Methanol-30water-NPT-pos-1_04520 FINAL SINGLE POINT ENERGY -115.605960323700 Magnitude (Debye) : 1.81778 O 1.909816 2.123834 -2.190714 H 1.179391 1.497649 -2.489583 C 2.829986 1.269950 -1.499640 H 3.360598 0.582491 -2.136573 H 3.526528 1.954923 -1.003425 H 2.220856 0.791931 -0.744283 Methanol-30water-NPT-pos-1_04521 FINAL SINGLE POINT ENERGY -115.608169708663 Magnitude (Debye) : 1.79814 O 1.908477 2.123117 -2.186920 H 1.200858 1.503223 -2.484215 C 2.828568 1.277186 -1.503203 H 3.360864 0.587562 -2.140923 H 3.553265 1.943124 -1.026397 H 2.239908 0.781034 -0.741992 Methanol-30water-NPT-pos-1_04522 FINAL SINGLE POINT ENERGY -115.609616913235 Magnitude (Debye) : 1.76928 O 1.906903 2.122171 -2.183651 H 1.224169 1.512698 -2.478820 C 2.827043 1.285262 -1.506239 H 3.361200 0.589643 -2.149294 H 3.578842 1.929527 -1.049593 H 2.261453 0.764249 -0.736083 Methanol-30water-NPT-pos-1_04523 FINAL SINGLE POINT ENERGY -115.609684258944 Magnitude (Debye) : 1.73705 O 1.905484 2.121442 -2.180713 H 1.241851 1.520016 -2.476559 C 2.825693 1.293703 -1.508801 H 3.360165 0.589786 -2.161020 H 3.602509 1.915758 -1.071921 H 2.285678 0.743678 -0.727873 Methanol-30water-NPT-pos-1_04524 FINAL SINGLE POINT ENERGY -115.609318491259 Magnitude (Debye) : 1.70942 O 1.904532 2.121319 -2.177899 H 1.247595 1.519761 -2.480196 C 2.824760 1.301944 -1.510943 H 3.356111 0.589568 -2.174860 H 3.623738 1.903432 -1.092391 H 2.312866 0.722001 -0.719363 Methanol-30water-NPT-pos-1_04525 FINAL SINGLE POINT ENERGY -115.608989619588 Magnitude (Debye) : 1.69295 O 1.904011 2.121890 -2.175124 H 1.240521 1.511020 -2.490068 C 2.824440 1.309426 -1.512717 H 3.347728 0.590513 -2.189503 H 3.642072 1.893923 -1.110274 H 2.342984 0.701961 -0.712537 Methanol-30water-NPT-pos-1_04526 FINAL SINGLE POINT ENERGY -115.607976149729 Magnitude (Debye) : 1.68977 O 1.903504 2.122901 -2.172461 H 1.225826 1.498121 -2.503551 C 2.824893 1.315696 -1.514188 H 3.334433 0.593681 -2.203936 H 3.657027 1.888207 -1.125200 H 2.375426 0.685856 -0.708767 Methanol-30water-NPT-pos-1_04527 FINAL SINGLE POINT ENERGY -115.606362509176 Magnitude (Debye) : 1.69725 O 1.902471 2.123980 -2.170059 H 1.210907 1.487242 -2.516741 C 2.826246 1.320464 -1.515442 H 3.316531 0.599458 -2.217651 H 3.668100 1.886834 -1.137161 H 2.408973 0.675177 -0.708457 Methanol-30water-NPT-pos-1_04528 FINAL SINGLE POINT ENERGY -115.605292801275 Magnitude (Debye) : 1.71002 O 1.900486 2.124848 -2.168035 H 1.201667 1.483154 -2.526307 C 2.828596 1.323633 -1.516602 H 3.295194 0.607516 -2.230697 H 3.674884 1.889971 -1.146451 H 2.441903 0.670408 -0.710932 Methanol-30water-NPT-pos-1_04529 FINAL SINGLE POINT ENERGY -115.605537913965 Magnitude (Debye) : 1.72255 O 1.897337 2.125400 -2.166428 H 1.201090 1.488034 -2.530368 C 2.831999 1.325294 -1.517826 H 3.272275 0.616900 -2.243611 H 3.677213 1.897496 -1.153573 H 2.472208 0.671015 -0.714557 Methanol-30water-NPT-pos-1_04530 FINAL SINGLE POINT ENERGY -115.606796876798 Magnitude (Debye) : 1.73095 O 1.893042 2.125705 -2.165182 H 1.208962 1.501295 -2.528774 C 2.836454 1.325689 -1.519299 H 3.249999 0.626255 -2.257203 H 3.675277 1.909077 -1.159138 H 2.497877 0.675647 -0.717100 Methanol-30water-NPT-pos-1_04531 FINAL SINGLE POINT ENERGY -115.607951246519 Magnitude (Debye) : 1.73411 O 1.887851 2.126002 -2.164129 H 1.221786 1.519539 -2.523234 C 2.841889 1.325139 -1.521215 H 3.230558 0.634199 -2.272175 H 3.669648 1.924220 -1.163772 H 2.517257 0.682596 -0.716367 Methanol-30water-NPT-pos-1_04532 FINAL SINGLE POINT ENERGY -115.608145220033 Magnitude (Debye) : 1.73396 O 1.882216 2.126661 -2.162995 H 1.233086 1.536813 -2.517182 C 2.848155 1.323953 -1.523734 H 3.215713 0.639742 -2.288672 H 3.661207 1.942277 -1.168042 H 2.529395 0.690444 -0.711020 Methanol-30water-NPT-pos-1_04533 FINAL SINGLE POINT ENERGY -115.608050673810 Magnitude (Debye) : 1.73405 O 1.876659 2.128065 -2.161461 H 1.235469 1.546382 -2.514640 C 2.855018 1.322351 -1.526952 H 3.206542 0.642601 -2.305971 H 3.650973 1.962428 -1.172407 H 2.534282 0.698602 -0.701241 Methanol-30water-NPT-pos-1_04534 FINAL SINGLE POINT ENERGY -115.608533296733 Magnitude (Debye) : 1.73733 O 1.871479 2.130356 -2.159327 H 1.225141 1.544684 -2.517667 C 2.862176 1.320445 -1.530880 H 3.203410 0.643213 -2.322523 H 3.639906 1.983663 -1.177216 H 2.532843 0.707408 -0.688824 Methanol-30water-NPT-pos-1_04535 FINAL SINGLE POINT ENERGY -115.608624183732 Magnitude (Debye) : 1.74515 O 1.866556 2.133268 -2.156636 H 1.205120 1.534155 -2.524504 C 2.869289 1.318289 -1.535454 H 3.206129 0.642486 -2.336365 H 3.628774 2.004799 -1.182718 H 2.526689 0.717728 -0.676593 Methanol-30water-NPT-pos-1_04536 FINAL SINGLE POINT ENERGY -115.607485446729 Magnitude (Debye) : 1.75733 O 1.861505 2.136281 -2.153608 H 1.182791 1.521089 -2.530921 C 2.876025 1.315952 -1.540566 H 3.214167 0.641421 -2.345697 H 3.618126 2.024560 -1.189074 H 2.517738 0.730366 -0.667501 Methanol-30water-NPT-pos-1_04537 FINAL SINGLE POINT ENERGY -115.606079632780 Magnitude (Debye) : 1.77275 O 1.855967 2.138890 -2.150482 H 1.165214 1.511541 -2.532906 C 2.882090 1.313573 -1.546088 H 3.226842 0.640774 -2.349371 H 3.608370 2.041720 -1.196346 H 2.507835 0.745599 -0.663824 Methanol-30water-NPT-pos-1_04538 FINAL SINGLE POINT ENERGY -115.605772033606 Magnitude (Debye) : 1.78973 O 1.849771 2.140759 -2.147431 H 1.156608 1.509196 -2.528134 C 2.887258 1.311375 -1.551902 H 3.243450 0.640864 -2.347182 H 3.599885 2.055279 -1.204478 H 2.498468 0.762954 -0.666648 Methanol-30water-NPT-pos-1_04539 FINAL SINGLE POINT ENERGY -115.606777129759 Magnitude (Debye) : 1.80621 O 1.842964 2.141761 -2.144546 H 1.157771 1.514894 -2.516295 C 2.891375 1.309651 -1.557915 H 3.263333 0.641514 -2.339909 H 3.593111 2.064628 -1.213267 H 2.490567 0.781195 -0.675644 Methanol-30water-NPT-pos-1_04540 FINAL SINGLE POINT ENERGY -115.608014759108 Magnitude (Debye) : 1.81989 O 1.835803 2.141979 -2.141819 H 1.166021 1.526541 -2.499055 C 2.894362 1.308730 -1.564079 H 3.285881 0.642163 -2.329112 H 3.588578 2.069653 -1.222355 H 2.484419 0.798447 -0.689112 Methanol-30water-NPT-pos-1_04541 FINAL SINGLE POINT ENERGY -115.608170578735 Magnitude (Debye) : 1.82880 O 1.828746 2.141700 -2.139146 H 1.175349 1.539156 -2.479841 C 2.896203 1.308912 -1.570397 H 3.310451 0.642111 -2.316732 H 3.586850 2.070736 -1.231242 H 2.479739 0.812484 -0.704324 Methanol-30water-NPT-pos-1_04542 FINAL SINGLE POINT ENERGY -115.607522462812 Magnitude (Debye) : 1.83156 O 1.822347 2.141329 -2.136363 H 1.177855 1.546025 -2.462918 C 2.896928 1.310415 -1.576905 H 3.336206 0.640877 -2.304578 H 3.588385 2.068656 -1.239334 H 2.475944 0.821175 -0.718251 Methanol-30water-NPT-pos-1_04543 FINAL SINGLE POINT ENERGY -115.607535299906 Magnitude (Debye) : 1.82750 O 1.817009 2.141155 -2.133369 H 1.167778 1.542248 -2.451184 C 2.896590 1.313302 -1.583624 H 3.361947 0.638507 -2.293907 H 3.593328 2.064379 -1.246034 H 2.472627 0.823055 -0.728580 Methanol-30water-NPT-pos-1_04544 FINAL SINGLE POINT ENERGY -115.607952432911 Magnitude (Debye) : 1.81701 O 1.812704 2.141103 -2.130256 H 1.145912 1.528696 -2.444072 C 2.895248 1.317464 -1.590496 H 3.386068 0.635672 -2.285286 H 3.601313 2.058818 -1.250853 H 2.469996 0.817806 -0.734596 Methanol-30water-NPT-pos-1_04545 FINAL SINGLE POINT ENERGY -115.607353493706 Magnitude (Debye) : 1.80137 O 1.809029 2.140781 -2.127262 H 1.118916 1.511363 -2.438233 C 2.892967 1.322639 -1.597360 H 3.406698 0.633498 -2.278782 H 3.611372 2.052635 -1.253506 H 2.468963 0.806374 -0.737392 Methanol-30water-NPT-pos-1_04546 FINAL SINGLE POINT ENERGY -115.605873777017 Magnitude (Debye) : 1.78237 O 1.805499 2.139757 -2.124631 H 1.094572 1.497076 -2.430078 C 2.889839 1.328486 -1.603968 H 3.422008 0.633225 -2.274325 H 3.622005 2.046192 -1.253949 H 2.470799 0.790646 -0.739243 Methanol-30water-NPT-pos-1_04547 FINAL SINGLE POINT ENERGY -115.604945261995 Magnitude (Debye) : 1.76187 O 1.801771 2.137758 -2.122525 H 1.078373 1.490507 -2.417358 C 2.886001 1.334659 -1.610046 H 3.430560 0.635868 -2.272041 H 3.631431 2.039652 -1.252358 H 2.476600 0.772884 -0.742629 Methanol-30water-NPT-pos-1_04548 FINAL SINGLE POINT ENERGY -115.605502469828 Magnitude (Debye) : 1.74167 O 1.797698 2.134732 -2.121006 H 1.072450 1.493337 -2.399468 C 2.881638 1.340852 -1.615352 H 3.431569 0.641982 -2.272431 H 3.637939 2.033166 -1.249047 H 2.486864 0.755180 -0.749414 Methanol-30water-NPT-pos-1_04549 FINAL SINGLE POINT ENERGY -115.607136221003 Magnitude (Debye) : 1.72348 O 1.793342 2.130853 -2.120046 H 1.075378 1.504182 -2.377293 C 2.876955 1.346829 -1.619715 H 3.425044 0.651581 -2.276399 H 3.640250 2.027057 -1.244368 H 2.501309 0.739069 -0.760392 Methanol-30water-NPT-pos-1_04550 FINAL SINGLE POINT ENERGY -115.608485644759 Magnitude (Debye) : 1.70913 O 1.788961 2.126504 -2.119536 H 1.082133 1.518641 -2.352957 C 2.872149 1.352424 -1.623053 H 3.411776 0.664186 -2.285119 H 3.637791 2.021914 -1.238625 H 2.518891 0.725295 -0.775159 Methanol-30water-NPT-pos-1_04551 FINAL SINGLE POINT ENERGY -115.608888661139 Magnitude (Debye) : 1.70042 O 1.784962 2.122217 -2.119307 H 1.084868 1.530040 -2.329265 C 2.867381 1.357533 -1.625387 H 3.393181 0.679018 -2.299782 H 3.630791 2.018569 -1.232033 H 2.537964 0.713726 -0.792227 Methanol-30water-NPT-pos-1_04552 FINAL SINGLE POINT ENERGY -115.609285172916 Magnitude (Debye) : 1.69785 O 1.781690 2.118490 -2.119204 H 1.076183 1.532215 -2.308424 C 2.862767 1.362090 -1.626840 H 3.371010 0.695298 -2.321202 H 3.620178 2.017970 -1.224727 H 2.556569 0.703448 -0.809371 Methanol-30water-NPT-pos-1_04553 FINAL SINGLE POINT ENERGY -115.610014221525 Magnitude (Debye) : 1.69966 O 1.779110 2.115507 -2.119170 H 1.054389 1.523782 -2.290641 C 2.858383 1.366040 -1.627624 H 3.347005 0.712581 -2.349365 H 3.607269 2.020954 -1.216845 H 2.572808 0.693098 -0.824228 Methanol-30water-NPT-pos-1_04554 FINAL SINGLE POINT ENERGY -115.609810964701 Magnitude (Debye) : 1.70220 O 1.776716 2.113070 -2.119247 H 1.025143 1.509226 -2.274280 C 2.854289 1.369300 -1.627998 H 3.322642 0.730948 -2.383078 H 3.593367 2.027971 -1.208631 H 2.585238 0.681444 -0.835060 Methanol-30water-NPT-pos-1_04555 FINAL SINGLE POINT ENERGY -115.608338666016 Magnitude (Debye) : 1.70175 O 1.773816 2.110830 -2.119480 H 0.997119 1.495281 -2.257461 C 2.850535 1.371756 -1.628216 H 3.299071 0.750898 -2.419928 H 3.579390 2.038843 -1.200516 H 2.593155 0.667996 -0.841414 Methanol-30water-NPT-pos-1_04556 FINAL SINGLE POINT ENERGY -115.606701369501 Magnitude (Debye) : 1.69665 O 1.769838 2.108511 -2.119861 H 0.977339 1.487295 -2.239129 C 2.847167 1.373285 -1.628481 H 3.277248 0.773008 -2.456659 H 3.565701 2.052672 -1.193134 H 2.596626 0.653309 -0.844287 Methanol-30water-NPT-pos-1_04557 FINAL SINGLE POINT ENERGY -115.606020649996 Magnitude (Debye) : 1.68804 O 1.764456 2.106001 -2.120330 H 0.969262 1.487910 -2.219175 C 2.844223 1.373804 -1.628922 H 3.258122 0.797526 -2.489834 H 3.552191 2.067970 -1.187227 H 2.596302 0.638781 -0.845705 Methanol-30water-NPT-pos-1_04558 FINAL SINGLE POINT ENERGY -115.606383931785 Magnitude (Debye) : 1.67919 O 1.757620 2.103361 -2.120795 H 0.972405 1.496885 -2.198180 C 2.841715 1.373310 -1.629614 H 3.242745 0.824131 -2.516519 H 3.538553 2.082971 -1.183466 H 2.593116 0.626094 -0.847971 Methanol-30water-NPT-pos-1_04559 FINAL SINGLE POINT ENERGY -115.606852679945 Magnitude (Debye) : 1.67475 O 1.749552 2.100819 -2.121152 H 0.982254 1.511072 -2.177111 C 2.839616 1.371904 -1.630594 H 3.232280 0.851879 -2.534829 H 3.524603 2.096009 -1.182250 H 2.588008 0.616628 -0.852972 Methanol-30water-NPT-pos-1_04560 FINAL SINGLE POINT ENERGY -115.606667244549 Magnitude (Debye) : 1.67949 O 1.740729 2.098744 -2.121304 H 0.990683 1.524713 -2.156999 C 2.837849 1.369790 -1.631874 H 3.227921 0.879303 -2.544239 H 3.510494 2.105854 -1.183562 H 2.581737 0.611039 -0.861730 Methanol-30water-NPT-pos-1_04561 FINAL SINGLE POINT ENERGY -115.606486019992 Magnitude (Debye) : 1.69574 O 1.731718 2.097524 -2.121188 H 0.988532 1.531289 -2.138520 C 2.836278 1.367249 -1.633454 H 3.230781 0.904600 -2.545664 H 3.496790 2.111915 -1.186896 H 2.574788 0.609054 -0.874212 Methanol-30water-NPT-pos-1_04562 FINAL SINGLE POINT ENERGY -115.607198226462 Magnitude (Debye) : 1.72101 O 1.722840 2.097312 -2.120784 H 0.971158 1.527589 -2.121780 C 2.834720 1.364610 -1.635335 H 3.241735 0.925904 -2.541222 H 3.484369 2.114311 -1.191299 H 2.567348 0.609468 -0.889362 Methanol-30water-NPT-pos-1_04563 FINAL SINGLE POINT ENERGY -115.607754650093 Magnitude (Debye) : 1.74850 O 1.713933 2.097848 -2.120099 H 0.942252 1.516458 -2.106626 C 2.832967 1.362203 -1.637534 H 3.261182 0.941646 -2.533600 H 3.474219 2.113757 -1.195502 H 2.559349 0.610370 -0.905367 Methanol-30water-NPT-pos-1_04564 FINAL SINGLE POINT ENERGY -115.607284363018 Magnitude (Debye) : 1.77052 O 1.704557 2.098621 -2.119133 H 0.910720 1.504393 -2.093115 C 2.830830 1.360311 -1.640109 H 3.288706 0.950956 -2.525103 H 3.467157 2.111279 -1.198143 H 2.550615 0.609625 -0.920183 Methanol-30water-NPT-pos-1_04565 FINAL SINGLE POINT ENERGY -115.606637212087 Magnitude (Debye) : 1.78184 O 1.694347 2.099144 -2.117887 H 0.884995 1.497346 -2.081562 C 2.828194 1.359115 -1.643159 H 3.322756 0.953950 -2.516781 H 3.463532 2.107827 -1.198037 H 2.541080 0.605574 -0.932241 Methanol-30water-NPT-pos-1_04566 FINAL SINGLE POINT ENERGY -115.606862437474 Magnitude (Debye) : 1.78109 O 1.683189 2.099091 -2.116369 H 0.870085 1.498639 -2.072315 C 2.825042 1.358665 -1.646777 H 3.360582 0.951727 -2.508198 H 3.462994 2.103908 -1.194428 H 2.531012 0.597700 -0.941067 Methanol-30water-NPT-pos-1_04567 FINAL SINGLE POINT ENERGY -115.607844774803 Magnitude (Debye) : 1.77037 O 1.671247 2.098342 -2.114613 H 0.866892 1.508554 -2.065545 C 2.821446 1.358885 -1.650982 H 3.398597 0.946040 -2.498011 H 3.464453 2.099446 -1.187125 H 2.521072 0.586848 -0.947441 Methanol-30water-NPT-pos-1_04568 FINAL SINGLE POINT ENERGY -115.608445094738 Magnitude (Debye) : 1.75448 O 1.658947 2.096985 -2.112672 H 0.872139 1.524362 -2.061115 C 2.817532 1.359623 -1.655678 H 3.433046 0.938844 -2.484899 H 3.466275 2.093911 -1.176470 H 2.512149 0.574872 -0.952990 Methanol-30water-NPT-pos-1_04569 FINAL SINGLE POINT ENERGY -115.607675603890 Magnitude (Debye) : 1.73986 O 1.646940 2.095306 -2.110622 H 0.878635 1.540562 -2.058540 C 2.813428 1.360699 -1.660663 H 3.460689 0.931894 -2.468313 H 3.466651 2.086658 -1.163154 H 2.505061 0.563915 -0.959502 Methanol-30water-NPT-pos-1_04570 FINAL SINGLE POINT ENERGY -115.606227670248 Magnitude (Debye) : 1.73235 O 1.635964 2.093693 -2.108544 H 0.877246 1.550314 -2.057138 C 2.809217 1.361950 -1.665669 H 3.479317 0.926491 -2.448842 H 3.464002 2.077284 -1.147984 H 2.500289 0.555711 -0.968303 Methanol-30water-NPT-pos-1_04571 FINAL SINGLE POINT ENERGY -115.605626080944 Magnitude (Debye) : 1.73479 O 1.626516 2.092408 -2.106498 H 0.862032 1.549064 -2.056423 C 2.804900 1.363258 -1.670398 H 3.488058 0.923341 -2.428256 H 3.457284 2.065867 -1.131669 H 2.497825 0.551123 -0.979889 Methanol-30water-NPT-pos-1_04572 FINAL SINGLE POINT ENERGY -115.605328005818 Magnitude (Debye) : 1.74638 O 1.618539 2.091370 -2.104504 H 0.835199 1.537960 -2.056471 C 2.800383 1.364564 -1.674563 H 3.487467 0.922523 -2.409339 H 3.446153 2.053050 -1.114685 H 2.497144 0.549931 -0.993806 Methanol-30water-NPT-pos-1_04573 FINAL SINGLE POINT ENERGY -115.603999500540 Magnitude (Debye) : 1.76305 O 1.611536 2.090232 -2.102550 H 0.805399 1.522588 -2.057772 C 2.795482 1.365876 -1.677919 H 3.479385 0.923571 -2.395505 H 3.430977 2.039951 -1.097236 H 2.497277 0.550854 -1.008766 Methanol-30water-NPT-pos-1_04574 FINAL SINGLE POINT ENERGY -115.602250002293 Magnitude (Debye) : 1.77877 O 1.604950 2.088641 -2.100631 H 0.781799 1.508897 -2.060804 C 2.789979 1.367258 -1.680291 H 3.466427 0.925764 -2.390126 H 3.412722 2.027943 -1.079338 H 2.496993 0.551827 -1.022981 Methanol-30water-NPT-pos-1_04575 FINAL SINGLE POINT ENERGY -115.601742610279 Magnitude (Debye) : 1.78769 O 1.598404 2.086390 -2.098759 H 0.770355 1.500725 -2.065795 C 2.783687 1.368775 -1.681605 H 3.451097 0.928610 -2.395569 H 3.392700 2.018328 -1.061004 H 2.495086 0.550577 -1.034720 Methanol-30water-NPT-pos-1_04576 FINAL SINGLE POINT ENERGY -115.603227538240 Magnitude (Debye) : 1.78607 O 1.591768 2.083456 -2.096962 H 0.772880 1.499230 -2.072725 C 2.776525 1.370424 -1.681890 H 3.434834 0.932360 -2.412223 H 3.372251 2.011996 -1.042491 H 2.490724 0.545398 -1.042961 Methanol-30water-NPT-pos-1_04577 FINAL SINGLE POINT ENERGY -115.605725980148 Magnitude (Debye) : 1.77342 O 1.585155 2.079990 -2.095270 H 0.787023 1.502884 -2.081409 C 2.768539 1.372080 -1.681258 H 3.417622 0.938154 -2.438090 H 3.352457 2.009180 -1.024468 H 2.483706 0.535820 -1.047852 Methanol-30water-NPT-pos-1_04578 FINAL SINGLE POINT ENERGY -115.607409707455 Magnitude (Debye) : 1.75310 O 1.578902 2.076312 -2.093702 H 0.806459 1.507516 -2.091643 C 2.759862 1.373515 -1.679855 H 3.398440 0.947620 -2.469286 H 3.334007 2.009419 -1.008017 H 2.474498 0.522780 -1.050678 Methanol-30water-NPT-pos-1_04579 FINAL SINGLE POINT ENERGY -115.607707455301 Magnitude (Debye) : 1.73153 O 1.573484 2.072860 -2.092250 H 0.822170 1.507050 -2.103408 C 2.750652 1.374471 -1.677824 H 3.376164 0.962206 -2.501159 H 3.317223 2.011726 -0.994420 H 2.464017 0.508200 -1.053367 Methanol-30water-NPT-pos-1_04580 FINAL SINGLE POINT ENERGY -115.607901471947 Magnitude (Debye) : 1.71580 O 1.569256 2.070019 -2.090872 H 0.826455 1.496230 -2.116995 C 2.741041 1.374735 -1.675289 H 3.350318 0.982637 -2.529421 H 3.302211 2.014895 -0.984847 H 2.453331 0.494249 -1.057804 Methanol-30water-NPT-pos-1_04581 FINAL SINGLE POINT ENERGY -115.608419123949 Magnitude (Debye) : 1.71049 O 1.566115 2.067874 -2.089513 H 0.818277 1.474616 -2.132792 C 2.731115 1.374183 -1.672355 H 3.321440 1.008683 -2.550961 H 3.289014 2.017807 -0.980041 H 2.443379 0.482658 -1.065297 Methanol-30water-NPT-pos-1_04582 FINAL SINGLE POINT ENERGY -115.608081890406 Magnitude (Debye) : 1.71524 O 1.563473 2.066167 -2.088135 H 0.803798 1.447326 -2.150824 C 2.720912 1.372802 -1.669120 H 3.291146 1.039159 -2.564305 H 3.277734 2.019662 -0.980110 H 2.434798 0.474269 -1.076294 Methanol-30water-NPT-pos-1_04583 FINAL SINGLE POINT ENERGY -115.606662439050 Magnitude (Debye) : 1.72518 O 1.560583 2.064529 -2.086738 H 0.791347 1.421457 -2.170613 C 2.710448 1.370694 -1.665675 H 3.261994 1.072101 -2.569801 H 3.268573 2.020105 -0.984458 H 2.427841 0.468832 -1.090342 Methanol-30water-NPT-pos-1_04584 FINAL SINGLE POINT ENERGY -115.605210867485 Magnitude (Debye) : 1.73402 O 1.556834 2.062694 -2.085347 H 0.787099 1.402687 -2.191404 C 2.699745 1.368056 -1.662105 H 3.237171 1.105066 -2.569463 H 3.261804 2.019213 -0.991863 H 2.422370 0.465032 -1.106210 Methanol-30water-NPT-pos-1_04585 FINAL SINGLE POINT ENERGY -115.604800579905 Magnitude (Debye) : 1.73658 O 1.551851 2.060566 -2.083994 H 0.793672 1.393998 -2.212477 C 2.688850 1.365153 -1.658493 H 3.219921 1.135550 -2.566337 H 3.257635 2.017358 -1.000684 H 2.417938 0.460790 -1.122188 Methanol-30water-NPT-pos-1_04586 FINAL SINGLE POINT ENERGY -115.605654041334 Magnitude (Debye) : 1.72997 O 1.545525 2.058226 -2.082695 H 0.810097 1.395451 -2.233449 C 2.677870 1.362247 -1.654947 H 3.212740 1.161457 -2.563295 H 3.256044 2.014973 -1.009172 H 2.413977 0.453877 -1.136553 Methanol-30water-NPT-pos-1_04587 FINAL SINGLE POINT ENERGY -115.606920349362 Magnitude (Debye) : 1.71443 O 1.538013 2.055914 -2.081419 H 0.832001 1.404108 -2.254621 C 2.666990 1.359535 -1.651632 H 3.216540 1.181442 -2.561708 H 3.256602 2.012296 -1.015792 H 2.410060 0.442779 -1.148110 Methanol-30water-NPT-pos-1_04588 FINAL SINGLE POINT ENERGY -115.607454355223 Magnitude (Debye) : 1.69385 O 1.529724 2.054005 -2.080076 H 0.852187 1.414259 -2.277285 C 2.656471 1.357098 -1.648759 H 3.230248 1.194973 -2.560822 H 3.258391 2.009196 -1.019454 H 2.406099 0.427441 -1.156590 Methanol-30water-NPT-pos-1_04589 FINAL SINGLE POINT ENERGY -115.607364377487 Magnitude (Debye) : 1.67461 O 1.521168 2.052897 -2.078519 H 0.862849 1.419174 -2.303542 C 2.646614 1.354893 -1.646534 H 3.251109 1.202156 -2.558336 H 3.260055 2.005184 -1.019581 H 2.402358 0.409437 -1.162643 Methanol-30water-NPT-pos-1_04590 FINAL SINGLE POINT ENERGY -115.607454176448 Magnitude (Debye) : 1.66262 O 1.512682 2.052763 -2.076630 H 0.859945 1.415155 -2.334985 C 2.637696 1.352791 -1.645093 H 3.275488 1.203499 -2.551643 H 3.259991 1.999604 -1.016016 H 2.399256 0.391417 -1.167457 Methanol-30water-NPT-pos-1_04591 FINAL SINGLE POINT ENERGY -115.607244506986 Magnitude (Debye) : 1.66052 O 1.504213 2.053365 -2.074427 H 0.846209 1.404615 -2.370963 C 2.629926 1.350631 -1.644478 H 3.299741 1.199753 -2.538920 H 3.256640 1.991897 -1.008836 H 2.397110 0.376173 -1.172237 Methanol-30water-NPT-pos-1_04592 FINAL SINGLE POINT ENERGY -115.606190705231 Magnitude (Debye) : 1.66713 O 1.495461 2.054200 -2.072080 H 0.828774 1.394080 -2.408538 C 2.623411 1.348273 -1.644641 H 3.320873 1.191824 -2.519692 H 3.248772 1.981843 -0.998171 H 2.395939 0.365805 -1.177813 Methanol-30water-NPT-pos-1_04593 FINAL SINGLE POINT ENERGY -115.605151426797 Magnitude (Debye) : 1.67923 O 1.486151 2.054781 -2.069812 H 0.814635 1.389915 -2.444043 C 2.618147 1.345636 -1.645467 H 3.336957 1.180720 -2.494957 H 3.235696 1.969676 -0.984090 H 2.395383 0.361201 -1.184444 Methanol-30water-NPT-pos-1_04594 FINAL SINGLE POINT ENERGY -115.605240608329 Magnitude (Debye) : 1.69333 O 1.476179 2.054793 -2.067818 H 0.808246 1.395969 -2.474493 C 2.614021 1.342714 -1.646791 H 3.347349 1.167497 -2.467028 H 3.217326 1.956067 -0.966593 H 2.394692 0.361854 -1.191780 Methanol-30water-NPT-pos-1_04595 FINAL SINGLE POINT ENERGY -115.606584495203 Magnitude (Debye) : 1.70632 O 1.465638 2.054130 -2.066213 H 0.811014 1.413098 -2.498342 C 2.610813 1.339585 -1.648406 H 3.352721 1.153205 -2.439199 H 3.194105 1.941964 -0.945703 H 2.392803 0.365961 -1.198968 Methanol-30water-NPT-pos-1_04596 FINAL SINGLE POINT ENERGY -115.608217121463 Magnitude (Debye) : 1.71551 O 1.454802 2.052885 -2.064996 H 0.821314 1.439205 -2.515975 C 2.608217 1.336396 -1.650076 H 3.354820 1.138831 -2.415173 H 3.166844 1.928348 -0.921647 H 2.388494 0.370837 -1.204888 Methanol-30water-NPT-pos-1_04597 FINAL SINGLE POINT ENERGY -115.608883380547 Magnitude (Debye) : 1.71925 O 1.444125 2.051341 -2.064018 H 0.834566 1.469352 -2.530147 C 2.605890 1.333321 -1.651551 H 3.355839 1.125310 -2.398241 H 3.136518 1.915967 -0.895068 H 2.380633 0.373680 -1.208552 Methanol-30water-NPT-pos-1_04598 FINAL SINGLE POINT ENERGY -115.608385772313 Magnitude (Debye) : 1.71738 O 1.434175 2.049912 -2.062983 H 0.844054 1.496621 -2.545833 C 2.603508 1.330483 -1.652600 H 3.357452 1.113597 -2.390315 H 3.104124 1.905147 -0.867150 H 2.368501 0.372526 -1.209567 Methanol-30water-NPT-pos-1_04599 FINAL SINGLE POINT ENERGY -115.607989474169 Magnitude (Debye) : 1.71103 O 1.425445 2.048953 -2.061568 H 0.843874 1.514941 -2.568164 C 2.600816 1.327882 -1.653041 H 3.360000 1.104761 -2.391275 H 3.070630 1.895762 -0.839560 H 2.352066 0.366981 -1.208458 Methanol-30water-NPT-pos-1_04600 FINAL SINGLE POINT ENERGY -115.607897387461 Magnitude (Debye) : 1.70224 O 1.418078 2.048521 -2.059671 H 0.833284 1.523062 -2.598503 C 2.597626 1.325383 -1.652764 H 3.362346 1.099936 -2.399053 H 3.036998 1.887377 -0.814196 H 2.332060 0.358255 -1.206617 Methanol-30water-NPT-pos-1_04601 FINAL SINGLE POINT ENERGY -115.606785472254 Magnitude (Debye) : 1.69330 O 1.411809 2.048342 -2.057513 H 0.817552 1.525119 -2.632804 C 2.593790 1.322765 -1.651731 H 3.362500 1.100129 -2.410426 H 3.004259 1.879470 -0.792787 H 2.309814 0.348506 -1.205903 Methanol-30water-NPT-pos-1_04602 FINAL SINGLE POINT ENERGY -115.604706163867 Magnitude (Debye) : 1.68590 O 1.406217 2.048046 -2.055473 H 0.804003 1.526974 -2.664527 C 2.589162 1.319805 -1.649971 H 3.358520 1.105977 -2.422032 H 2.973548 1.871650 -0.776521 H 2.286936 0.339934 -1.208105 Methanol-30water-NPT-pos-1_04603 FINAL SINGLE POINT ENERGY -115.603327864766 Magnitude (Debye) : 1.68094 O 1.400962 2.047380 -2.053865 H 0.798252 1.532996 -2.688192 C 2.583581 1.316350 -1.647572 H 3.349209 1.117595 -2.431179 H 2.946090 1.863787 -0.765788 H 2.264975 0.334055 -1.214527 Methanol-30water-NPT-pos-1_04604 FINAL SINGLE POINT ENERGY -115.603866741959 Magnitude (Debye) : 1.67885 O 1.395871 2.046265 -2.052848 H 0.802863 1.545043 -2.701028 C 2.576879 1.312346 -1.644663 H 3.334475 1.134557 -2.436318 H 2.923108 1.856041 -0.760111 H 2.245156 0.331304 -1.225761 Methanol-30water-NPT-pos-1_04605 FINAL SINGLE POINT ENERGY -115.605911379409 Magnitude (Debye) : 1.67942 O 1.390940 2.044797 -2.052388 H 0.817244 1.562429 -2.703468 C 2.568895 1.307855 -1.641393 H 3.315410 1.155965 -2.437234 H 2.905685 1.848784 -0.758276 H 2.228218 0.330919 -1.241625 Methanol-30water-NPT-pos-1_04606 FINAL SINGLE POINT ENERGY -115.607770362311 Magnitude (Debye) : 1.68162 O 1.386332 2.043235 -2.052236 H 0.837729 1.582029 -2.699445 C 2.559502 1.303049 -1.637905 H 3.294135 1.180590 -2.434977 H 2.894587 1.842410 -0.758648 H 2.214353 0.331044 -1.261242 Methanol-30water-NPT-pos-1_04607 FINAL SINGLE POINT ENERGY -115.608272412247 Magnitude (Debye) : 1.68373 O 1.382342 2.041966 -2.051937 H 0.858100 1.598705 -2.696174 C 2.548635 1.298188 -1.634311 H 3.273383 1.207054 -2.431486 H 2.890088 1.837077 -0.759619 H 2.203276 0.329090 -1.283257 Methanol-30water-NPT-pos-1_04608 FINAL SINGLE POINT ENERGY -115.608458667618 Magnitude (Debye) : 1.68371 O 1.379259 2.041385 -2.050971 H 0.871867 1.607146 -2.701781 C 2.536330 1.293561 -1.630684 H 3.255798 1.234012 -2.428848 H 2.891803 1.832480 -0.760050 H 2.194465 0.322438 -1.306181 Methanol-30water-NPT-pos-1_04609 FINAL SINGLE POINT ENERGY -115.609405294333 Magnitude (Debye) : 1.68042 O 1.377102 2.041669 -2.049069 H 0.876505 1.605368 -2.720001 C 2.522750 1.289411 -1.627082 H 3.243097 1.260256 -2.428358 H 2.898632 1.827771 -0.759526 H 2.187509 0.309396 -1.328802 Methanol-30water-NPT-pos-1_04610 FINAL SINGLE POINT ENERGY -115.609750465495 Magnitude (Debye) : 1.67418 O 1.375512 2.042665 -2.046433 H 0.875465 1.596524 -2.746894 C 2.508194 1.285850 -1.623590 H 3.235505 1.284693 -2.429869 H 2.908846 1.821694 -0.758295 H 2.182410 0.290057 -1.350473 Methanol-30water-NPT-pos-1_04611 FINAL SINGLE POINT ENERGY -115.608419479534 Magnitude (Debye) : 1.66579 O 1.373952 2.044048 -2.043530 H 0.874998 1.586439 -2.774220 C 2.493072 1.282842 -1.620330 H 3.231835 1.306272 -2.431894 H 2.920344 1.812896 -0.756950 H 2.179586 0.266485 -1.371114 Methanol-30water-NPT-pos-1_04612 FINAL SINGLE POINT ENERGY -115.606451976116 Magnitude (Debye) : 1.65612 O 1.371970 2.045528 -2.040780 H 0.880185 1.580284 -2.794610 C 2.477857 1.280230 -1.617452 H 3.230116 1.323985 -2.432354 H 2.930975 1.800270 -0.756023 H 2.179572 0.242057 -1.390959 Methanol-30water-NPT-pos-1_04613 FINAL SINGLE POINT ENERGY -115.605441639953 Magnitude (Debye) : 1.64660 O 1.369292 2.046947 -2.038417 H 0.893407 1.581093 -2.803976 C 2.463030 1.277801 -1.615101 H 3.228358 1.336970 -2.429443 H 2.938831 1.783214 -0.755665 H 2.182632 0.220384 -1.410259 Methanol-30water-NPT-pos-1_04614 FINAL SINGLE POINT ENERGY -115.605931152805 Magnitude (Debye) : 1.63948 O 1.365828 2.048295 -2.036460 H 0.914303 1.589493 -2.802002 C 2.449036 1.275340 -1.613399 H 3.225119 1.344668 -2.422224 H 2.942475 1.761763 -0.755485 H 2.188499 0.204316 -1.429103 Methanol-30water-NPT-pos-1_04615 FINAL SINGLE POINT ENERGY -115.606986755924 Magnitude (Debye) : 1.63803 O 1.361650 2.049709 -2.034703 H 0.940027 1.603698 -2.792289 C 2.436248 1.272672 -1.612420 H 3.219799 1.346938 -2.410851 H 2.941057 1.736578 -0.754526 H 2.196301 0.195320 -1.447366 Methanol-30water-NPT-pos-1_04616 FINAL SINGLE POINT ENERGY -115.607260271026 Magnitude (Debye) : 1.64616 O 1.356969 2.051458 -2.032719 H 0.965709 1.619725 -2.782255 C 2.424935 1.269687 -1.612183 H 3.212729 1.344122 -2.396533 H 2.934335 1.708815 -0.751404 H 2.204626 0.193183 -1.464747 Methanol-30water-NPT-pos-1_04617 FINAL SINGLE POINT ENERGY -115.606933686711 Magnitude (Debye) : 1.66619 O 1.352047 2.053861 -2.029965 H 0.985909 1.632674 -2.781250 C 2.415245 1.266361 -1.612638 H 3.205099 1.337028 -2.381281 H 2.922565 1.679895 -0.744603 H 2.211663 0.196010 -1.480832 Methanol-30water-NPT-pos-1_04618 FINAL SINGLE POINT ENERGY -115.607135011055 Magnitude (Debye) : 1.69612 O 1.347028 2.057091 -2.026103 H 0.997504 1.639780 -2.795290 C 2.407212 1.262759 -1.613671 H 3.198685 1.326853 -2.367464 H 2.906274 1.651220 -0.732929 H 2.215430 0.200579 -1.495186 Methanol-30water-NPT-pos-1_04619 FINAL SINGLE POINT ENERGY -115.607338465761 Magnitude (Debye) : 1.72924 O 1.341823 2.061016 -2.021308 H 1.001672 1.642921 -2.822081 C 2.400782 1.259006 -1.615117 H 3.195335 1.315016 -2.357175 H 2.885999 1.623897 -0.716010 H 2.214065 0.203179 -1.507482 Methanol-30water-NPT-pos-1_04620 FINAL SINGLE POINT ENERGY -115.606667200619 Magnitude (Debye) : 1.75701 O 1.336228 2.065291 -2.016145 H 1.002268 1.647110 -2.852956 C 2.395855 1.255224 -1.616787 H 3.196264 1.302937 -2.351534 H 2.862128 1.598558 -0.694621 H 2.206184 0.200903 -1.517648 Methanol-30water-NPT-pos-1_04621 FINAL SINGLE POINT ENERGY -115.605776562808 Magnitude (Debye) : 1.77320 O 1.330102 2.069565 -2.011203 H 1.002896 1.657099 -2.878798 C 2.392317 1.251444 -1.618500 H 3.201486 1.291831 -2.350245 H 2.834929 1.575365 -0.670656 H 2.191189 0.192904 -1.525974 Methanol-30water-NPT-pos-1_04622 FINAL SINGLE POINT ENERGY -115.605751716463 Magnitude (Debye) : 1.77627 O 1.323443 2.073594 -2.006874 H 1.005587 1.675599 -2.893548 C 2.390032 1.247567 -1.620112 H 3.209728 1.282585 -2.351680 H 2.804723 1.554148 -0.646706 H 2.169435 0.180801 -1.533095 Methanol-30water-NPT-pos-1_04623 FINAL SINGLE POINT ENERGY -115.606879654072 Magnitude (Debye) : 1.76921 O 1.316386 2.077268 -2.003304 H 1.010754 1.703051 -2.895075 C 2.388814 1.243402 -1.621528 H 3.218908 1.275736 -2.353462 H 2.772088 1.534615 -0.625441 H 2.142150 0.167937 -1.539852 Methanol-30water-NPT-pos-1_04624 FINAL SINGLE POINT ENERGY -115.608493441610 Magnitude (Debye) : 1.75801 O 1.309163 2.080604 -2.000379 H 1.017419 1.737888 -2.885302 C 2.388400 1.238748 -1.622702 H 3.226851 1.271517 -2.353231 H 2.737981 1.516519 -0.608990 H 2.111166 0.158038 -1.547111 Methanol-30water-NPT-pos-1_04625 FINAL SINGLE POINT ENERGY -115.609451977107 Magnitude (Debye) : 1.74966 O 1.302081 2.083730 -1.997722 H 1.023413 1.776886 -2.870346 C 2.388437 1.233461 -1.623625 H 3.231936 1.269931 -2.349261 H 2.703728 1.499760 -0.598485 H 2.078564 0.154025 -1.555619 Methanol-30water-NPT-pos-1_04626 FINAL SINGLE POINT ENERGY -115.609379321640 Magnitude (Debye) : 1.74952 O 1.295469 2.086847 -1.994744 H 1.025831 1.815981 -2.859645 C 2.388494 1.227494 -1.624323 H 3.233488 1.270819 -2.340816 H 2.670927 1.484411 -0.593814 H 2.046341 0.157320 -1.565924 Methanol-30water-NPT-pos-1_04627 FINAL SINGLE POINT ENERGY -115.609248913602 Magnitude (Debye) : 1.75853 O 1.289600 2.090122 -1.990886 H 1.022315 1.851957 -2.862032 C 2.388091 1.220917 -1.624847 H 3.231936 1.273935 -2.328261 H 2.641260 1.470685 -0.593646 H 2.016133 0.167566 -1.578343 Methanol-30water-NPT-pos-1_04628 FINAL SINGLE POINT ENERGY -115.609185898552 Magnitude (Debye) : 1.77281 O 1.284564 2.093589 -1.986013 H 1.012867 1.884094 -2.879504 C 2.386748 1.213911 -1.625260 H 3.228738 1.279011 -2.312947 H 2.616277 1.458859 -0.595754 H 1.989017 0.182648 -1.592974 Methanol-30water-NPT-pos-1_04629 FINAL SINGLE POINT ENERGY -115.607889234253 Magnitude (Debye) : 1.78614 O 1.280258 2.097165 -1.980531 H 1.000218 1.913764 -2.905428 C 2.384052 1.206764 -1.625622 H 3.225989 1.285799 -2.296838 H 2.597163 1.449126 -0.597656 H 1.965408 0.199000 -1.609730 Methanol-30water-NPT-pos-1_04630 FINAL SINGLE POINT ENERGY -115.605397864179 Magnitude (Debye) : 1.79279 O 1.276498 2.100760 -1.975064 H 0.988134 1.942492 -2.929661 C 2.379714 1.199842 -1.625965 H 3.225708 1.294060 -2.281893 H 2.584560 1.441409 -0.597446 H 1.945145 0.212316 -1.628395 Methanol-30water-NPT-pos-1_04631 FINAL SINGLE POINT ENERGY -115.603411578353 Magnitude (Debye) : 1.78944 O 1.273137 2.104341 -1.970120 H 0.979715 1.970846 -2.943896 C 2.373628 1.193517 -1.626288 H 3.228957 1.303495 -2.269366 H 2.578465 1.435222 -0.594472 H 1.927853 0.218711 -1.648675 Methanol-30water-NPT-pos-1_04632 FINAL SINGLE POINT ENERGY -115.603310444051 Magnitude (Debye) : 1.77576 O 1.270108 2.107918 -1.965957 H 0.976756 1.998490 -2.943711 C 2.365860 1.188082 -1.626579 H 3.235241 1.313641 -2.259404 H 2.578233 1.429663 -0.589514 H 1.913492 0.216074 -1.670196 Methanol-30water-NPT-pos-1_04633 FINAL SINGLE POINT ENERGY -115.604953101264 Magnitude (Debye) : 1.75392 O 1.267428 2.111522 -1.962573 H 0.979668 2.024572 -2.928846 C 2.356600 1.183676 -1.626842 H 3.242603 1.323849 -2.251194 H 2.582695 1.423581 -0.584366 H 1.902748 0.204892 -1.692444 Methanol-30water-NPT-pos-1_04634 FINAL SINGLE POINT ENERGY -115.606944302193 Magnitude (Debye) : 1.72811 O 1.265193 2.115183 -1.959695 H 0.987468 2.048046 -2.903321 C 2.346096 1.180275 -1.627106 H 3.248344 1.333366 -2.243543 H 2.590332 1.415831 -0.581062 H 1.896888 0.187981 -1.714711 Methanol-30water-NPT-pos-1_04635 FINAL SINGLE POINT ENERGY -115.607825962635 Magnitude (Debye) : 1.70378 O 1.263561 2.118920 -1.956779 H 0.997799 2.067911 -2.875461 C 2.334616 1.177743 -1.627424 H 3.249916 1.341512 -2.235499 H 2.599497 1.405507 -0.581142 H 1.897176 0.169317 -1.736136 Methanol-30water-NPT-pos-1_04636 FINAL SINGLE POINT ENERGY -115.607804615168 Magnitude (Debye) : 1.68646 O 1.262713 2.122730 -1.953107 H 1.007448 2.083440 -2.856391 C 2.322420 1.175907 -1.627863 H 3.245625 1.347834 -2.226746 H 2.608619 1.392100 -0.585175 H 1.904265 0.152723 -1.755847 Methanol-30water-NPT-pos-1_04637 FINAL SINGLE POINT ENERGY -115.608376902056 Magnitude (Debye) : 1.68014 O 1.262745 2.126584 -1.948126 H 1.013949 2.094375 -2.854749 C 2.309757 1.174603 -1.628490 H 3.235015 1.352210 -2.217739 H 2.616377 1.375548 -0.592590 H 1.917870 0.140933 -1.773122 Methanol-30water-NPT-pos-1_04638 FINAL SINGLE POINT ENERGY -115.609236180833 Magnitude (Debye) : 1.68605 O 1.263554 2.130438 -1.941858 H 1.017386 2.100904 -2.870170 C 2.296853 1.173710 -1.629368 H 3.218974 1.354891 -2.209643 H 2.621820 1.356216 -0.601811 H 1.936703 0.135091 -1.787529 Methanol-30water-NPT-pos-1_04639 FINAL SINGLE POINT ENERGY -115.608590656601 Magnitude (Debye) : 1.70156 O 1.264868 2.134252 -1.934880 H 1.020028 2.103432 -2.893676 C 2.283912 1.173169 -1.630530 H 3.199561 1.356471 -2.204094 H 2.624410 1.334782 -0.610650 H 1.958601 0.134615 -1.799020 Methanol-30water-NPT-pos-1_04640 FINAL SINGLE POINT ENERGY -115.606441249177 Magnitude (Debye) : 1.72035 O 1.266373 2.137999 -1.927904 H 1.024315 2.102445 -2.914363 C 2.271132 1.172987 -1.631961 H 3.179525 1.357786 -2.202802 H 2.623969 1.312099 -0.616920 H 1.980797 0.137378 -1.807960 Methanol-30water-NPT-pos-1_04641 FINAL SINGLE POINT ENERGY -115.604366998553 Magnitude (Debye) : 1.73501 O 1.267812 2.141666 -1.921475 H 1.031601 2.098519 -2.924261 C 2.258747 1.173226 -1.633594 H 3.161519 1.359707 -2.207014 H 2.620533 1.289061 -0.619143 H 2.000323 0.140306 -1.815068 Methanol-30water-NPT-pos-1_04642 FINAL SINGLE POINT ENERGY -115.603765240640 Magnitude (Debye) : 1.73981 O 1.269004 2.145255 -1.915886 H 1.041995 2.092352 -2.919580 C 2.247064 1.173949 -1.635323 H 3.147234 1.362886 -2.216966 H 2.614186 1.266528 -0.617069 H 2.014509 0.140467 -1.821219 Methanol-30water-NPT-pos-1_04643 FINAL SINGLE POINT ENERGY -115.604727314727 Magnitude (Debye) : 1.73240 O 1.269843 2.148779 -1.911179 H 1.054560 2.084718 -2.900616 C 2.236457 1.175134 -1.637044 H 3.136866 1.367525 -2.231619 H 2.604979 1.245299 -0.611740 H 2.021415 0.136339 -1.827170 Methanol-30water-NPT-pos-1_04644 FINAL SINGLE POINT ENERGY -115.606016407970 Magnitude (Debye) : 1.71497 O 1.270291 2.152259 -1.907143 H 1.067458 2.076335 -2.871735 C 2.227321 1.176622 -1.638687 H 3.129259 1.373320 -2.248845 H 2.592985 1.226105 -0.605076 H 2.020039 0.128562 -1.833349 Methanol-30water-NPT-pos-1_04645 FINAL SINGLE POINT ENERGY -115.606266617583 Magnitude (Debye) : 1.69451 O 1.270374 2.155729 -1.903306 H 1.078090 2.067651 -2.841288 C 2.219992 1.178135 -1.640221 H 3.122575 1.379564 -2.266005 H 2.578435 1.209581 -0.599181 H 2.010259 0.119664 -1.839818 Methanol-30water-NPT-pos-1_04646 FINAL SINGLE POINT ENERGY -115.605685389479 Magnitude (Debye) : 1.68084 O 1.270159 2.159251 -1.899050 H 1.083525 2.058700 -2.819898 C 2.214681 1.179352 -1.641656 H 3.115096 1.385354 -2.280599 H 2.561853 1.196211 -0.595690 H 1.992648 0.112977 -1.846400 Methanol-30water-NPT-pos-1_04647 FINAL SINGLE POINT ENERGY -115.605767250096 Magnitude (Debye) : 1.68193 O 1.269690 2.162886 -1.893932 H 1.081582 2.049382 -2.815276 C 2.211432 1.179999 -1.643035 H 3.105816 1.389794 -2.290778 H 2.544121 1.186278 -0.595323 H 1.968266 0.111479 -1.852841 Methanol-30water-NPT-pos-1_04648 FINAL SINGLE POINT ENERGY -115.606407923112 Magnitude (Debye) : 1.69957 O 1.268920 2.166648 -1.888040 H 1.071984 2.040160 -2.826513 C 2.210101 1.179907 -1.644425 H 3.094767 1.392158 -2.295646 H 2.526436 1.179829 -0.597728 H 1.938473 0.117005 -1.858926 Methanol-30water-NPT-pos-1_04649 FINAL SINGLE POINT ENERGY -115.606229338217 Magnitude (Debye) : 1.72874 O 1.267728 2.170493 -1.881943 H 1.056260 2.032279 -2.844943 C 2.210375 1.179037 -1.645894 H 3.083078 1.392004 -2.295395 H 2.510182 1.176665 -0.601607 H 1.904762 0.129900 -1.864548 Methanol-30water-NPT-pos-1_04650 FINAL SINGLE POINT ENERGY -115.605130982631 Magnitude (Debye) : 1.76088 O 1.265995 2.174363 -1.876302 H 1.036627 2.027180 -2.860306 C 2.211817 1.177474 -1.647480 H 3.072830 1.389233 -2.291250 H 2.496722 1.176376 -0.605154 H 1.868605 0.149009 -1.869739 Methanol-30water-NPT-pos-1_04651 FINAL SINGLE POINT ENERGY -115.604275549705 Magnitude (Debye) : 1.78755 O 1.263660 2.178227 -1.871604 H 1.015119 2.025912 -2.865086 C 2.213940 1.175408 -1.649156 H 3.066614 1.384066 -2.285192 H 2.487150 1.178402 -0.606729 H 1.831352 0.171950 -1.874650 Methanol-30water-NPT-pos-1_04652 FINAL SINGLE POINT ENERGY -115.604685462546 Magnitude (Debye) : 1.80262 O 1.260743 2.182097 -1.868085 H 0.993243 2.028909 -2.855602 C 2.216295 1.173090 -1.650821 H 3.066761 1.376891 -2.279364 H 2.482075 1.182102 -0.605551 H 1.794206 0.195658 -1.879483 Methanol-30water-NPT-pos-1_04653 FINAL SINGLE POINT ENERGY -115.606444107127 Magnitude (Debye) : 1.80331 O 1.257344 2.186022 -1.865732 H 0.971814 2.035942 -2.831912 C 2.218547 1.170786 -1.652336 H 3.074370 1.368035 -2.275310 H 2.481530 1.186813 -0.602064 H 1.758347 0.217160 -1.884356 Methanol-30water-NPT-pos-1_04654 FINAL SINGLE POINT ENERGY -115.608366532530 Magnitude (Debye) : 1.79087 O 1.253648 2.190074 -1.864279 H 0.950681 2.046100 -2.797822 C 2.220515 1.168728 -1.653592 H 3.088606 1.357583 -2.273408 H 2.485035 1.191891 -0.597755 H 1.725149 0.234333 -1.889168 Methanol-30water-NPT-pos-1_04655 FINAL SINGLE POINT ENERGY -115.608969893895 Magnitude (Debye) : 1.77061 O 1.249931 2.194349 -1.863201 H 0.928370 2.057784 -2.760935 C 2.222142 1.167069 -1.654561 H 3.106782 1.345401 -2.272898 H 2.491780 1.196740 -0.594558 H 1.696328 0.246321 -1.893523 Methanol-30water-NPT-pos-1_04656 FINAL SINGLE POINT ENERGY -115.608149429161 Magnitude (Debye) : 1.75018 O 1.246547 2.198939 -1.861813 H 0.902137 2.068935 -2.731288 C 2.223437 1.165885 -1.655302 H 3.125207 1.331346 -2.272459 H 2.500826 1.200856 -0.594142 H 1.673833 0.253408 -1.896781 Methanol-30water-NPT-pos-1_04657 FINAL SINGLE POINT ENERGY -115.607424544078 Magnitude (Debye) : 1.73623 O 1.243820 2.203895 -1.859567 H 0.869461 2.077780 -2.716650 C 2.224401 1.165186 -1.655931 H 3.140285 1.315475 -2.270911 H 2.511276 1.203874 -0.597389 H 1.659472 0.256501 -1.898221 Methanol-30water-NPT-pos-1_04658 FINAL SINGLE POINT ENERGY -115.607148592914 Magnitude (Debye) : 1.73201 O 1.241877 2.209169 -1.856418 H 0.830768 2.083688 -2.716791 C 2.225001 1.164955 -1.656592 H 3.149370 1.298181 -2.267718 H 2.522386 1.205606 -0.604152 H 1.654455 0.256552 -1.897228 Methanol-30water-NPT-pos-1_04659 FINAL SINGLE POINT ENERGY -115.606244862231 Magnitude (Debye) : 1.73715 O 1.240588 2.214630 -1.852819 H 0.790222 2.087161 -2.723786 C 2.225167 1.165174 -1.657420 H 3.151247 1.280205 -2.263221 H 2.533634 1.206062 -0.613294 H 1.659046 0.254144 -1.893442 Methanol-30water-NPT-pos-1_04660 FINAL SINGLE POINT ENERGY -115.604783999490 Magnitude (Debye) : 1.74849 O 1.239714 2.220124 -1.849351 H 0.753489 2.089076 -2.728003 C 2.224809 1.165848 -1.658507 H 3.146274 1.262599 -2.258646 H 2.544720 1.205446 -0.623013 H 1.672429 0.249321 -1.886839 Methanol-30water-NPT-pos-1_04661 FINAL SINGLE POINT ENERGY -115.603947010639 Magnitude (Debye) : 1.76157 O 1.239055 2.225512 -1.846440 H 0.725283 2.090122 -2.722572 C 2.223834 1.167003 -1.659873 H 3.136230 1.246612 -2.255932 H 2.555497 1.204127 -0.631383 H 1.692813 0.241660 -1.877691 Methanol-30water-NPT-pos-1_04662 FINAL SINGLE POINT ENERGY -115.604612116666 Magnitude (Debye) : 1.77181 O 1.238513 2.230681 -1.844275 H 0.708217 2.090633 -2.704574 C 2.222165 1.168673 -1.661441 H 3.123813 1.233546 -2.257344 H 2.565848 1.202598 -0.637009 H 1.717763 0.230574 -1.866456 Methanol-30water-NPT-pos-1_04663 FINAL SINGLE POINT ENERGY -115.606500624036 Magnitude (Debye) : 1.77569 O 1.238116 2.235541 -1.842797 H 0.702338 2.090523 -2.675039 C 2.219778 1.170869 -1.663056 H 3.111737 1.224574 -2.264858 H 2.575577 1.201428 -0.639524 H 1.744692 0.215803 -1.853612 Methanol-30water-NPT-pos-1_04664 FINAL SINGLE POINT ENERGY -115.608172637601 Magnitude (Debye) : 1.77204 O 1.238040 2.240029 -1.841689 H 0.704734 2.089179 -2.639018 C 2.216745 1.173538 -1.664544 H 3.101667 1.220579 -2.279439 H 2.584403 1.201214 -0.639687 H 1.771332 0.197934 -1.839539 Methanol-30water-NPT-pos-1_04665 FINAL SINGLE POINT ENERGY -115.608330249736 Magnitude (Debye) : 1.76286 O 1.238616 2.244127 -1.840394 H 0.709462 2.085346 -2.605354 C 2.213260 1.176557 -1.665784 H 3.093517 1.222034 -2.300553 H 2.592059 1.202540 -0.639045 H 1.795997 0.178639 -1.824501 Methanol-30water-NPT-pos-1_04666 FINAL SINGLE POINT ENERGY -115.607744435973 Magnitude (Debye) : 1.75266 O 1.240232 2.247845 -1.838280 H 0.709210 2.077382 -2.584091 C 2.209617 1.179743 -1.666743 H 3.085616 1.228953 -2.326240 H 2.598435 1.205931 -0.639344 H 1.817560 0.160422 -1.808723 Methanol-30water-NPT-pos-1_04667 FINAL SINGLE POINT ENERGY -115.607875942772 Magnitude (Debye) : 1.74657 O 1.243054 2.251162 -1.835029 H 0.699820 2.064438 -2.580260 C 2.206142 1.182906 -1.667483 H 3.075591 1.240887 -2.353717 H 2.603700 1.211829 -0.641954 H 1.835254 0.145980 -1.792494 Methanol-30water-NPT-pos-1_04668 FINAL SINGLE POINT ENERGY -115.607807201197 Magnitude (Debye) : 1.74782 O 1.246803 2.253958 -1.830911 H 0.683874 2.047737 -2.589582 C 2.203122 1.185904 -1.668123 H 3.061388 1.256977 -2.380162 H 2.608362 1.220568 -0.647495 H 1.848468 0.137492 -1.776224 Methanol-30water-NPT-pos-1_04669 FINAL SINGLE POINT ENERGY -115.606559535280 Magnitude (Debye) : 1.75566 O 1.250923 2.256059 -1.826546 H 0.668246 2.030128 -2.602348 C 2.200768 1.188682 -1.668815 H 3.041976 1.276051 -2.403369 H 2.613262 1.232341 -0.655714 H 1.856643 0.136109 -1.760438 Methanol-30water-NPT-pos-1_04670 FINAL SINGLE POINT ENERGY -115.605202799590 Magnitude (Debye) : 1.76631 O 1.254874 2.257332 -1.822508 H 0.659350 2.014572 -2.609776 C 2.199205 1.191291 -1.669694 H 3.017633 1.296747 -2.422148 H 2.619480 1.247182 -0.665630 H 1.859239 0.141715 -1.745709 Methanol-30water-NPT-pos-1_04671 FINAL SINGLE POINT ENERGY -115.605118178764 Magnitude (Debye) : 1.77543 O 1.258278 2.257746 -1.819139 H 0.660826 2.003179 -2.606828 C 2.198479 1.193870 -1.670838 H 2.989919 1.317633 -2.436501 H 2.628135 1.264931 -0.675926 H 1.855767 0.152966 -1.732554 Methanol-30water-NPT-pos-1_04672 FINAL SINGLE POINT ENERGY -115.606495129361 Magnitude (Debye) : 1.77950 O 1.260946 2.257371 -1.816515 H 0.673124 1.996883 -2.592550 C 2.198569 1.196613 -1.672226 H 2.961423 1.337333 -2.447596 H 2.640123 1.285200 -0.685484 H 1.845877 0.167606 -1.721320 Methanol-30water-NPT-pos-1_04673 FINAL SINGLE POINT ENERGY -115.608082413036 Magnitude (Debye) : 1.77635 O 1.262882 2.256381 -1.814451 H 0.693488 1.995287 -2.570037 C 2.199420 1.199718 -1.673724 H 2.935261 1.354592 -2.457459 H 2.655858 1.307332 -0.693858 H 1.829525 0.183085 -1.712092 Methanol-30water-NPT-pos-1_04674 FINAL SINGLE POINT ENERGY -115.608404861133 Magnitude (Debye) : 1.76605 O 1.264291 2.255043 -1.812500 H 0.716023 1.996528 -2.546402 C 2.200969 1.203328 -1.675120 H 2.914333 1.368289 -2.468341 H 2.675152 1.330386 -0.701461 H 1.807210 0.197371 -1.704665 Methanol-30water-NPT-pos-1_04675 FINAL SINGLE POINT ENERGY -115.607643541451 Magnitude (Debye) : 1.75129 O 1.265530 2.253690 -1.810038 H 0.732849 1.997630 -2.531451 C 2.203173 1.207488 -1.676211 H 2.900496 1.377360 -2.481858 H 2.697266 1.353194 -0.709350 H 1.780213 0.209651 -1.698584 Methanol-30water-NPT-pos-1_04676 FINAL SINGLE POINT ENERGY -115.607559005992 Magnitude (Debye) : 1.73616 O 1.266875 2.252602 -1.806570 H 0.737946 1.996151 -2.532798 C 2.206010 1.212137 -1.676897 H 2.894002 1.380756 -2.498269 H 2.721117 1.374507 -0.718768 H 1.750655 0.220490 -1.693242 Methanol-30water-NPT-pos-1_04677 FINAL SINGLE POINT ENERGY -115.607819462703 Magnitude (Debye) : 1.72381 O 1.268253 2.251878 -1.802133 H 0.731771 1.992393 -2.549687 C 2.209473 1.217137 -1.677228 H 2.893544 1.377530 -2.516374 H 2.745549 1.393200 -0.730647 H 1.721289 0.231338 -1.687985 Methanol-30water-NPT-pos-1_04678 FINAL SINGLE POINT ENERGY -115.606709997459 Magnitude (Debye) : 1.71518 O 1.269280 2.251452 -1.797265 H 0.720645 1.989166 -2.573538 C 2.213549 1.222325 -1.677391 H 2.896845 1.367073 -2.534058 H 2.769592 1.408438 -0.745274 H 1.695042 0.243713 -1.682197 Methanol-30water-NPT-pos-1_04679 FINAL SINGLE POINT ENERGY -115.604715629294 Magnitude (Debye) : 1.70999 O 1.269566 2.251239 -1.792609 H 0.711840 1.989506 -2.594407 C 2.218203 1.227544 -1.677647 H 2.901399 1.349354 -2.549119 H 2.792634 1.419783 -0.762162 H 1.674513 0.258493 -1.675354 Methanol-30water-NPT-pos-1_04680 FINAL SINGLE POINT ENERGY -115.603685227085 Magnitude (Debye) : 1.70824 O 1.268900 2.251226 -1.788630 H 0.710332 1.995226 -2.605398 C 2.223372 1.232664 -1.678252 H 2.905063 1.325012 -2.559955 H 2.814474 1.427224 -0.780140 H 1.661551 0.275517 -1.667029 Methanol-30water-NPT-pos-1_04681 FINAL SINGLE POINT ENERGY -115.604624627298 Magnitude (Debye) : 1.71027 O 1.267280 2.251468 -1.785543 H 0.718041 2.006710 -2.603748 C 2.228970 1.237594 -1.679401 H 2.906405 1.295310 -2.565965 H 2.835244 1.431142 -0.797627 H 1.656986 0.293508 -1.656864 Methanol-30water-NPT-pos-1_04682 FINAL SINGLE POINT ENERGY -115.606789266576 Magnitude (Debye) : 1.71615 O 1.264895 2.252070 -1.783307 H 0.733869 2.023086 -2.590854 C 2.234895 1.242286 -1.681179 H 2.904849 1.261968 -2.567687 H 2.855211 1.432215 -0.813040 H 1.660549 0.310246 -1.644524 Methanol-30water-NPT-pos-1_04683 FINAL SINGLE POINT ENERGY -115.608300437296 Magnitude (Debye) : 1.72555 O 1.262114 2.253159 -1.781603 H 0.753761 2.042369 -2.572384 C 2.241043 1.246735 -1.683532 H 2.900662 1.226938 -2.566706 H 2.874539 1.431295 -0.825233 H 1.671009 0.323003 -1.629656 Methanol-30water-NPT-pos-1_04684 FINAL SINGLE POINT ENERGY -115.608223425960 Magnitude (Debye) : 1.73770 O 1.259452 2.254860 -1.779861 H 0.771262 2.061791 -2.557808 C 2.247304 1.250953 -1.686273 H 2.894760 1.192170 -2.565323 H 2.893096 1.429292 -0.833819 H 1.686583 0.329254 -1.611889 Methanol-30water-NPT-pos-1_04685 FINAL SINGLE POINT ENERGY -115.607998063714 Magnitude (Debye) : 1.75106 O 1.257418 2.257228 -1.777477 H 0.779981 2.078816 -2.556954 C 2.253549 1.254925 -1.689123 H 2.888321 1.159414 -2.565983 H 2.910420 1.427110 -0.839246 H 1.705531 0.327561 -1.590926 Methanol-30water-NPT-pos-1_04686 FINAL SINGLE POINT ENERGY -115.608575416057 Magnitude (Debye) : 1.76324 O 1.256244 2.260167 -1.774253 H 0.778001 2.092690 -2.573072 C 2.259634 1.258559 -1.691796 H 2.882276 1.130140 -2.570525 H 2.925857 1.425633 -0.842616 H 1.726698 0.318285 -1.566723 Methanol-30water-NPT-pos-1_04687 FINAL SINGLE POINT ENERGY -115.608302180805 Magnitude (Debye) : 1.77185 O 1.255788 2.263430 -1.770592 H 0.769510 2.104727 -2.599700 C 2.265418 1.261673 -1.694069 H 2.876877 1.105564 -2.579558 H 2.938829 1.425733 -0.845329 H 1.749652 0.303667 -1.539682 Methanol-30water-NPT-pos-1_04688 FINAL SINGLE POINT ENERGY -115.606466934448 Magnitude (Debye) : 1.77543 O 1.255753 2.266736 -1.767174 H 0.761189 2.116798 -2.626079 C 2.270795 1.264032 -1.695834 H 2.871600 1.086715 -2.592293 H 2.949086 1.428256 -0.848705 H 1.774400 0.287170 -1.510717 Methanol-30water-NPT-pos-1_04689 FINAL SINGLE POINT ENERGY -115.604538049788 Magnitude (Debye) : 1.77420 O 1.255913 2.269856 -1.764555 H 0.758371 2.130133 -2.643413 C 2.275703 1.265418 -1.697079 H 2.865422 1.074421 -2.606928 H 2.956855 1.434000 -0.853700 H 1.800926 0.272462 -1.481128 Methanol-30water-NPT-pos-1_04690 FINAL SINGLE POINT ENERGY -115.604172901594 Magnitude (Debye) : 1.77007 O 1.256188 2.272633 -1.763024 H 0.763730 2.145107 -2.647166 C 2.280117 1.265694 -1.697860 H 2.857287 1.069207 -2.621334 H 2.962852 1.443673 -0.860771 H 1.828861 0.262510 -1.452359 Methanol-30water-NPT-pos-1_04691 FINAL SINGLE POINT ENERGY -115.605611589428 Magnitude (Debye) : 1.76580 O 1.256633 2.274969 -1.762584 H 0.777251 2.161422 -2.637224 C 2.284024 1.264850 -1.698258 H 2.846507 1.071169 -2.633718 H 2.968157 1.457845 -0.869906 H 1.857363 0.259019 -1.425718 Methanol-30water-NPT-pos-1_04692 FINAL SINGLE POINT ENERGY -115.607570245968 Magnitude (Debye) : 1.76415 O 1.257426 2.276815 -1.762947 H 0.796332 2.178272 -2.617866 C 2.287417 1.263020 -1.698333 H 2.832989 1.079891 -2.643074 H 2.973994 1.476877 -0.880795 H 1.885147 0.262190 -1.402133 Methanol-30water-NPT-pos-1_04693 FINAL SINGLE POINT ENERGY -115.608418864607 Magnitude (Debye) : 1.76674 O 1.258858 2.278155 -1.763541 H 0.815991 2.194506 -2.597661 C 2.290293 1.260491 -1.698103 H 2.817285 1.094432 -2.649396 H 2.981435 1.500813 -0.893099 H 1.910620 0.270700 -1.381985 Methanol-30water-NPT-pos-1_04694 FINAL SINGLE POINT ENERGY -115.608345987417 Magnitude (Debye) : 1.77285 O 1.261260 2.278995 -1.763634 H 0.830130 2.208954 -2.587468 C 2.292671 1.257687 -1.697537 H 2.800487 1.113402 -2.653638 H 2.991114 1.529267 -0.906715 H 1.932094 0.281937 -1.365039 Methanol-30water-NPT-pos-1_04695 FINAL SINGLE POINT ENERGY -115.608738129627 Magnitude (Debye) : 1.77944 O 1.264805 2.279333 -1.762726 H 0.834851 2.220968 -2.594385 C 2.294607 1.255126 -1.696572 H 2.783985 1.135098 -2.657403 H 3.003045 1.561326 -0.921893 H 1.948077 0.292571 -1.350542 Methanol-30water-NPT-pos-1_04696 FINAL SINGLE POINT ENERGY -115.608952973549 Magnitude (Debye) : 1.78300 O 1.269319 2.279155 -1.760933 H 0.831540 2.230645 -2.615747 C 2.296198 1.253330 -1.695158 H 2.769112 1.157680 -2.662347 H 3.016639 1.595532 -0.939146 H 1.957656 0.299557 -1.337573 Methanol-30water-NPT-pos-1_04697 FINAL SINGLE POINT ENERGY -115.607691002725 Magnitude (Debye) : 1.78069 O 1.274380 2.278470 -1.758845 H 0.825480 2.238325 -2.641472 C 2.297570 1.252714 -1.693292 H 2.756762 1.179322 -2.669469 H 3.030918 1.629991 -0.958971 H 1.960844 0.301315 -1.325531 Methanol-30water-NPT-pos-1_04698 FINAL SINGLE POINT ENERGY -115.605580743981 Magnitude (Debye) : 1.77105 O 1.279555 2.277333 -1.757080 H 0.822076 2.244144 -2.661248 C 2.298854 1.253499 -1.691050 H 2.747171 1.198313 -2.678629 H 3.044856 1.662606 -0.981526 H 1.958700 0.298432 -1.314518 Methanol-30water-NPT-pos-1_04699 FINAL SINGLE POINT ENERGY -115.604146370120 Magnitude (Debye) : 1.75465 O 1.284531 2.275836 -1.756028 H 0.824747 2.248009 -2.668578 C 2.300167 1.255708 -1.688585 H 2.739963 1.213124 -2.688592 H 3.057683 1.691381 -1.006417 H 1.953088 0.293367 -1.305301 Methanol-30water-NPT-pos-1_04700 FINAL SINGLE POINT ENERGY -115.604189676039 Magnitude (Debye) : 1.73398 O 1.289140 2.274096 -1.755800 H 0.834526 2.249737 -2.661473 C 2.301596 1.259218 -1.686113 H 2.734410 1.222475 -2.697550 H 3.069099 1.714711 -1.032628 H 1.946185 0.289372 -1.298908 Methanol-30water-NPT-pos-1_04701 FINAL SINGLE POINT ENERGY -115.605272340139 Magnitude (Debye) : 1.71282 O 1.293350 2.272231 -1.756238 H 0.850094 2.249146 -2.642284 C 2.303191 1.263833 -1.683879 H 2.729739 1.225436 -2.703812 H 3.079353 1.731590 -1.058599 H 1.939971 0.289328 -1.296132 Methanol-30water-NPT-pos-1_04702 FINAL SINGLE POINT ENERGY -115.606151300377 Magnitude (Debye) : 1.69583 O 1.297264 2.270355 -1.756911 H 0.867816 2.246071 -2.617661 C 2.304965 1.269328 -1.682112 H 2.725355 1.221504 -2.706346 H 3.089191 1.741695 -1.082429 H 1.935877 0.294952 -1.297186 Methanol-30water-NPT-pos-1_04703 FINAL SINGLE POINT ENERGY -115.606262124918 Magnitude (Debye) : 1.68765 O 1.301102 2.268580 -1.757174 H 0.882235 2.240334 -2.597714 C 2.306913 1.275493 -1.680998 H 2.720974 1.210649 -2.705063 H 3.099659 1.745323 -1.102177 H 1.934607 0.306417 -1.301541 Methanol-30water-NPT-pos-1_04704 FINAL SINGLE POINT ENERGY -115.606693925764 Magnitude (Debye) : 1.69089 O 1.305081 2.267023 -1.756425 H 0.888157 2.231758 -2.592038 C 2.309046 1.282165 -1.680659 H 2.716660 1.193321 -2.700829 H 3.111749 1.743203 -1.116237 H 1.936094 0.322285 -1.307927 Methanol-30water-NPT-pos-1_04705 FINAL SINGLE POINT ENERGY -115.607714789566 Magnitude (Debye) : 1.70420 O 1.309205 2.265802 -1.754537 H 0.884162 2.220333 -2.602897 C 2.311429 1.289245 -1.681151 H 2.712785 1.170415 -2.695220 H 3.125977 1.736226 -1.123700 H 1.939593 0.339765 -1.314470 Methanol-30water-NPT-pos-1_04706 FINAL SINGLE POINT ENERGY -115.607731282717 Magnitude (Debye) : 1.72207 O 1.313208 2.265018 -1.751994 H 0.873722 2.206487 -2.623159 C 2.314197 1.296679 -1.682457 H 2.709881 1.143208 -2.690057 H 3.142052 1.725224 -1.124586 H 1.943941 0.355398 -1.319024 Methanol-30water-NPT-pos-1_04707 FINAL SINGLE POINT ENERGY -115.606393582611 Magnitude (Debye) : 1.73702 O 1.316735 2.264744 -1.749515 H 0.862342 2.191097 -2.642131 C 2.317533 1.304383 -1.684502 H 2.708416 1.113292 -2.686799 H 3.158842 1.710903 -1.119839 H 1.948015 0.366216 -1.319692 Methanol-30water-NPT-pos-1_04708 FINAL SINGLE POINT ENERGY -115.605090121925 Magnitude (Debye) : 1.74317 O 1.319527 2.265023 -1.747686 H 0.854538 2.175252 -2.651437 C 2.321624 1.312148 -1.687157 H 2.708568 1.082509 -2.686034 H 3.174670 1.693933 -1.111082 H 1.951230 0.370988 -1.315407 Methanol-30water-NPT-pos-1_04709 FINAL SINGLE POINT ENERGY -115.604917994880 Magnitude (Debye) : 1.73846 O 1.321481 2.265874 -1.746824 H 0.852691 2.159979 -2.646982 C 2.326593 1.319589 -1.690255 H 2.710126 1.052870 -2.687296 H 3.187776 1.675105 -1.100230 H 1.953774 0.370779 -1.306260 Methanol-30water-NPT-pos-1_04710 FINAL SINGLE POINT ENERGY -115.605776327486 Magnitude (Debye) : 1.72515 O 1.322656 2.267283 -1.746964 H 0.856862 2.146014 -2.628934 C 2.332469 1.326191 -1.693604 H 2.712562 1.026411 -2.689340 H 3.196793 1.655447 -1.089098 H 1.956413 0.368397 -1.293381 Methanol-30water-NPT-pos-1_04711 FINAL SINGLE POINT ENERGY -115.606583951557 Magnitude (Debye) : 1.70958 O 1.323259 2.269222 -1.747865 H 0.864732 2.133548 -2.601552 C 2.339173 1.331426 -1.697001 H 2.715237 1.004970 -2.690695 H 3.201101 1.636251 -1.079089 H 1.960047 0.367155 -1.278489 Methanol-30water-NPT-pos-1_04712 FINAL SINGLE POINT ENERGY -115.606346869457 Magnitude (Debye) : 1.70084 O 1.323642 2.271667 -1.749028 H 0.871687 2.121977 -2.572910 C 2.346525 1.334863 -1.700254 H 2.717640 0.989954 -2.690253 H 3.201015 1.619019 -1.070989 H 1.965313 0.369746 -1.263391 Methanol-30water-NPT-pos-1_04713 FINAL SINGLE POINT ENERGY -115.605663022691 Magnitude (Debye) : 1.70682 O 1.324236 2.274616 -1.749827 H 0.871915 2.109957 -2.552906 C 2.354271 1.336253 -1.703190 H 2.719578 0.982143 -2.687688 H 3.197784 1.605360 -1.064908 H 1.972385 0.377556 -1.249596 Methanol-30water-NPT-pos-1_04714 FINAL SINGLE POINT ENERGY -115.605918973186 Magnitude (Debye) : 1.72945 O 1.325367 2.278050 -1.749862 H 0.861498 2.096285 -2.547871 C 2.362107 1.335564 -1.705672 H 2.721278 0.981597 -2.683654 H 3.193347 1.596834 -1.060397 H 1.980915 0.390404 -1.238071 Methanol-30water-NPT-pos-1_04715 FINAL SINGLE POINT ENERGY -115.606467180286 Magnitude (Debye) : 1.76337 O 1.327056 2.281861 -1.749279 H 0.841610 2.081277 -2.555487 C 2.369735 1.332995 -1.707592 H 2.723376 0.987687 -2.679723 H 3.189847 1.594754 -1.056760 H 1.990093 0.406563 -1.229102 Methanol-30water-NPT-pos-1_04716 FINAL SINGLE POINT ENERGY -115.605967851481 Magnitude (Debye) : 1.79909 O 1.329064 2.285849 -1.748638 H 0.817725 2.066874 -2.566890 C 2.376919 1.328948 -1.708867 H 2.726762 0.999269 -2.678000 H 3.188975 1.599956 -1.053501 H 1.998776 0.423057 -1.222293 Methanol-30water-NPT-pos-1_04717 FINAL SINGLE POINT ENERGY -115.604976930425 Magnitude (Debye) : 1.82748 O 1.331112 2.289794 -1.748515 H 0.796019 2.055403 -2.572972 C 2.383535 1.323965 -1.709439 H 2.732289 1.015005 -2.680393 H 3.191398 1.612565 -1.050731 H 2.005749 0.436287 -1.216760 Methanol-30water-NPT-pos-1_04718 FINAL SINGLE POINT ENERGY -115.604987122572 Magnitude (Debye) : 1.84286 O 1.333030 2.293514 -1.749266 H 0.780882 2.048563 -2.568059 C 2.389579 1.318625 -1.709289 H 2.740409 1.033695 -2.687716 H 3.196544 1.631857 -1.049273 H 2.010130 0.443046 -1.211581 Methanol-30water-NPT-pos-1_04719 FINAL SINGLE POINT ENERGY -115.606510688311 Magnitude (Debye) : 1.84387 O 1.334790 2.296871 -1.750970 H 0.774082 2.046990 -2.550629 C 2.395120 1.313420 -1.708450 H 2.750913 1.054453 -2.699092 H 3.202862 1.656298 -1.050384 H 2.011799 0.441652 -1.206397 Methanol-30water-NPT-pos-1_04720 FINAL SINGLE POINT ENERGY -115.608473563525 Magnitude (Debye) : 1.83319 O 1.336520 2.299787 -1.753438 H 0.774497 2.050067 -2.523177 C 2.400226 1.308679 -1.706999 H 2.762941 1.076627 -2.712090 H 3.208412 1.683774 -1.055234 H 2.011618 0.432611 -1.201794 Methanol-30water-NPT-pos-1_04721 FINAL SINGLE POINT ENERGY -115.609200135991 Magnitude (Debye) : 1.81652 O 1.338509 2.302255 -1.756225 H 0.777941 2.055801 -2.492017 C 2.404917 1.304574 -1.705046 H 2.775260 1.099577 -2.723566 H 3.211500 1.711954 -1.064423 H 2.011222 0.418341 -1.199154 Methanol-30water-NPT-pos-1_04722 FINAL SINGLE POINT ENERGY -115.608428510615 Magnitude (Debye) : 1.80044 O 1.341175 2.304339 -1.758714 H 0.777780 2.061097 -2.466116 C 2.409149 1.301179 -1.702726 H 2.786641 1.122493 -2.730692 H 3.211164 1.738675 -1.077683 H 2.012497 0.402169 -1.200066 Methanol-30water-NPT-pos-1_04723 FINAL SINGLE POINT ENERGY -115.607890184812 Magnitude (Debye) : 1.78972 O 1.344887 2.306119 -1.760376 H 0.767885 2.063059 -2.453124 C 2.412833 1.298538 -1.700204 H 2.796181 1.144366 -2.731757 H 3.207426 1.762258 -1.093807 H 2.017028 0.387224 -1.205703 Methanol-30water-NPT-pos-1_04724 FINAL SINGLE POINT ENERGY -115.608087355138 Magnitude (Debye) : 1.78601 O 1.349668 2.307570 -1.761122 H 0.747439 2.061000 -2.453851 C 2.415857 1.296711 -1.697669 H 2.803491 1.164061 -2.726573 H 3.201293 1.781709 -1.110778 H 2.025737 0.375656 -1.216428 Methanol-30water-NPT-pos-1_04725 FINAL SINGLE POINT ENERGY -115.607530449852 Magnitude (Debye) : 1.78769 O 1.355122 2.308549 -1.761332 H 0.722130 2.056815 -2.461776 C 2.418111 1.295788 -1.695316 H 2.808771 1.180450 -2.716536 H 3.194530 1.796744 -1.126074 H 2.038725 0.368251 -1.231671 Methanol-30water-NPT-pos-1_04726 FINAL SINGLE POINT ENERGY -115.605987552193 Magnitude (Debye) : 1.79043 O 1.360703 2.308894 -1.761524 H 0.699989 2.053237 -2.468423 C 2.419527 1.295905 -1.693312 H 2.812759 1.192579 -2.704353 H 3.189181 1.807597 -1.137129 H 2.055270 0.364354 -1.249998 Methanol-30water-NPT-pos-1_04727 FINAL SINGLE POINT ENERGY -115.604843553518 Magnitude (Debye) : 1.78881 O 1.365967 2.308516 -1.762066 H 0.687293 2.052271 -2.467782 C 2.420112 1.297241 -1.691777 H 2.816539 1.199817 -2.693389 H 3.186926 1.814640 -1.141898 H 2.073979 0.362093 -1.269350 Methanol-30water-NPT-pos-1_04728 FINAL SINGLE POINT ENERGY -115.605279037322 Magnitude (Debye) : 1.77817 O 1.370669 2.307408 -1.763091 H 0.686934 2.054662 -2.457590 C 2.419986 1.299986 -1.690774 H 2.821193 1.201991 -2.686647 H 3.188469 1.817965 -1.139351 H 2.093099 0.359015 -1.287467 Methanol-30water-NPT-pos-1_04729 FINAL SINGLE POINT ENERGY -115.607027890206 Magnitude (Debye) : 1.75600 O 1.374790 2.305639 -1.764501 H 0.698062 2.059824 -2.439290 C 2.419373 1.304267 -1.690332 H 2.827378 1.199440 -2.685680 H 3.193277 1.817191 -1.129693 H 2.110974 0.353119 -1.302461 Methanol-30water-NPT-pos-1_04730 FINAL SINGLE POINT ENERGY -115.608519761153 Magnitude (Debye) : 1.72315 O 1.378543 2.303348 -1.765968 H 0.715979 2.065865 -2.417860 C 2.418575 1.310045 -1.690463 H 2.835042 1.193002 -2.689980 H 3.199809 1.811630 -1.114206 H 2.126431 0.343941 -1.313324 Methanol-30water-NPT-pos-1_04731 FINAL SINGLE POINT ENERGY -115.608677401662 Magnitude (Debye) : 1.68444 O 1.382336 2.300733 -1.766994 H 0.732807 2.069870 -2.401060 C 2.417909 1.317056 -1.691166 H 2.843475 1.183907 -2.697273 H 3.206078 1.800685 -1.094836 H 2.138904 0.332982 -1.320082 Methanol-30water-NPT-pos-1_04732 FINAL SINGLE POINT ENERGY -115.608541093399 Magnitude (Debye) : 1.64778 O 1.386587 2.297998 -1.767094 H 0.740639 2.069000 -2.396477 C 2.417670 1.324838 -1.692422 H 2.851656 1.173622 -2.704483 H 3.210257 1.784244 -1.073695 H 2.148233 0.323123 -1.323539 Methanol-30water-NPT-pos-1_04733 FINAL SINGLE POINT ENERGY -115.608943856459 Magnitude (Debye) : 1.62121 O 1.391369 2.295253 -1.766134 H 0.737131 2.062372 -2.406345 C 2.418091 1.332832 -1.694192 H 2.858679 1.163649 -2.708805 H 3.211126 1.762909 -1.052651 H 2.154367 0.317451 -1.324821 Methanol-30water-NPT-pos-1_04734 FINAL SINGLE POINT ENERGY -115.608719915423 Magnitude (Debye) : 1.60909 O 1.396287 2.292483 -1.764449 H 0.727604 2.051761 -2.425628 C 2.419335 1.340481 -1.696412 H 2.864067 1.155341 -2.708462 H 3.208323 1.738004 -1.033050 H 2.157160 0.318206 -1.324991 Methanol-30water-NPT-pos-1_04735 FINAL SINGLE POINT ENERGY -115.607461756767 Magnitude (Debye) : 1.61031 O 1.400752 2.289632 -1.762584 H 0.720549 2.040146 -2.446213 C 2.421481 1.347310 -1.698992 H 2.867925 1.149740 -2.703074 H 3.202396 1.711418 -1.015568 H 2.156306 0.326181 -1.324840 Methanol-30water-NPT-pos-1_04736 FINAL SINGLE POINT ENERGY -115.606350971301 Magnitude (Debye) : 1.62030 O 1.404288 2.286698 -1.761001 H 0.722664 2.030082 -2.461546 C 2.424530 1.352984 -1.701806 H 2.870957 1.147471 -2.693706 H 3.194658 1.685341 -1.000226 H 2.151357 0.340561 -1.324808 Methanol-30water-NPT-pos-1_04737 FINAL SINGLE POINT ENERGY -115.606340884856 Magnitude (Debye) : 1.63391 O 1.406648 2.283753 -1.759958 H 0.736985 2.023044 -2.468402 C 2.428408 1.357319 -1.704676 H 2.874366 1.148684 -2.682658 H 3.186830 1.661936 -0.986573 H 2.141813 0.359106 -1.325005 Methanol-30water-NPT-pos-1_04738 FINAL SINGLE POINT ENERGY -115.607264638278 Magnitude (Debye) : 1.64696 O 1.407821 2.280924 -1.759496 H 0.762768 2.019277 -2.467100 C 2.432994 1.360281 -1.707373 H 2.879608 1.153101 -2.672926 H 3.180564 1.643024 -0.974018 H 2.127283 0.378636 -1.325318 Methanol-30water-NPT-pos-1_04739 FINAL SINGLE POINT ENERGY -115.608067905078 Magnitude (Debye) : 1.65739 O 1.408025 2.278387 -1.759430 H 0.795730 2.017745 -2.461497 C 2.438147 1.361932 -1.709635 H 2.887990 1.160171 -2.667321 H 3.176978 1.629815 -0.962209 H 2.107727 0.395843 -1.325630 Methanol-30water-NPT-pos-1_04740 FINAL SINGLE POINT ENERGY -115.607976712186 Magnitude (Debye) : 1.66613 O 1.407677 2.276346 -1.759371 H 0.828813 2.016236 -2.458616 C 2.443740 1.362359 -1.711219 H 2.900160 1.169308 -2.667395 H 3.176374 1.622766 -0.951284 H 2.083775 0.408238 -1.326101 Methanol-30water-NPT-pos-1_04741 FINAL SINGLE POINT ENERGY -115.607698078842 Magnitude (Debye) : 1.67641 O 1.407239 2.274982 -1.758879 H 0.854713 2.012203 -2.466340 C 2.449665 1.361611 -1.711956 H 2.915751 1.180075 -2.672713 H 3.178257 1.621596 -0.941878 H 2.056958 0.414866 -1.327360 Methanol-30water-NPT-pos-1_04742 FINAL SINGLE POINT ENERGY -115.607870610453 Magnitude (Debye) : 1.69130 O 1.406957 2.274348 -1.757777 H 0.870224 2.004644 -2.488309 C 2.455820 1.359685 -1.711784 H 2.933432 1.192201 -2.680983 H 3.181612 1.625435 -0.934870 H 2.029707 0.416358 -1.330449 Methanol-30water-NPT-pos-1_04743 FINAL SINGLE POINT ENERGY -115.607364211519 Magnitude (Debye) : 1.71179 O 1.406726 2.274303 -1.756369 H 0.878284 1.995345 -2.520506 C 2.462090 1.356577 -1.710747 H 2.951349 1.205452 -2.688970 H 3.185295 1.633057 -0.931028 H 2.004998 0.414352 -1.336504 Methanol-30water-NPT-pos-1_04744 FINAL SINGLE POINT ENERGY -115.605629634168 Magnitude (Debye) : 1.73703 O 1.406280 2.274591 -1.755250 H 0.884855 1.987724 -2.554277 C 2.468334 1.352338 -1.708961 H 2.967688 1.219492 -2.693612 H 3.188382 1.643096 -0.930687 H 1.985790 0.410663 -1.346371 Methanol-30water-NPT-pos-1_04745 FINAL SINGLE POINT ENERGY -115.603999402446 Magnitude (Debye) : 1.76572 O 1.405425 2.274965 -1.754969 H 0.894914 1.984864 -2.581590 C 2.474390 1.347109 -1.706583 H 2.981114 1.233827 -2.692863 H 3.190386 1.654248 -0.933561 H 1.974473 0.406638 -1.360330 Methanol-30water-NPT-pos-1_04746 FINAL SINGLE POINT ENERGY -115.603899750973 Magnitude (Debye) : 1.79670 O 1.404126 2.275240 -1.755857 H 0.910864 1.988530 -2.597715 C 2.480083 1.341128 -1.703770 H 2.991013 1.247840 -2.686116 H 3.191293 1.665393 -0.938729 H 1.972468 0.402776 -1.377991 Methanol-30water-NPT-pos-1_04747 FINAL SINGLE POINT ENERGY -115.605382898020 Magnitude (Debye) : 1.82847 O 1.402490 2.275298 -1.757984 H 0.932522 1.998979 -2.601786 C 2.485246 1.334713 -1.700659 H 2.997576 1.260880 -2.674311 H 3.191461 1.675669 -0.944777 H 1.980016 0.398594 -1.398324 Methanol-30water-NPT-pos-1_04748 FINAL SINGLE POINT ENERGY -115.607160138266 Magnitude (Debye) : 1.85864 O 1.400753 2.275084 -1.761150 H 0.957413 2.014994 -2.596870 C 2.489736 1.328246 -1.697337 H 3.001750 1.272366 -2.659761 H 3.191414 1.684458 -0.950059 H 1.996173 0.392682 -1.419800 Methanol-30water-NPT-pos-1_04749 FINAL SINGLE POINT ENERGY -115.607837366117 Magnitude (Debye) : 1.88406 O 1.399248 2.274595 -1.764890 H 0.981195 2.034079 -2.589855 C 2.493445 1.322134 -1.693838 H 3.005023 1.281893 -2.645642 H 3.191598 1.691304 -0.953033 H 2.019047 0.383015 -1.440644 Methanol-30water-NPT-pos-1_04750 FINAL SINGLE POINT ENERGY -115.607661342147 Magnitude (Debye) : 1.90141 O 1.398344 2.273847 -1.768575 H 0.998813 2.053173 -2.589920 C 2.496315 1.316759 -1.690162 H 3.008991 1.289291 -2.635096 H 3.192158 1.695813 -0.952576 H 2.046322 0.367671 -1.459186 Methanol-30water-NPT-pos-1_04751 FINAL SINGLE POINT ENERGY -115.608069190067 Magnitude (Debye) : 1.90803 O 1.398297 2.272798 -1.771714 H 1.007005 2.070126 -2.603873 C 2.498338 1.312391 -1.686337 H 3.014792 1.294629 -2.630097 H 3.192849 1.697585 -0.948194 H 2.075944 0.345863 -1.474235 Methanol-30water-NPT-pos-1_04752 FINAL SINGLE POINT ENERGY -115.608750608813 Magnitude (Debye) : 1.90285 O 1.399110 2.271291 -1.774297 H 1.006662 2.084879 -2.630803 C 2.499566 1.309122 -1.682464 H 3.022656 1.298144 -2.630636 H 3.193089 1.696230 -0.940052 H 2.106593 0.318787 -1.485289 Methanol-30water-NPT-pos-1_04753 FINAL SINGLE POINT ENERGY -115.608165605159 Magnitude (Debye) : 1.88688 O 1.400569 2.269107 -1.776765 H 1.002133 2.098793 -2.662692 C 2.500107 1.306857 -1.678733 H 3.031884 1.300151 -2.634758 H 3.192133 1.691455 -0.928837 H 2.137625 0.289605 -1.492477 Methanol-30water-NPT-pos-1_04754 FINAL SINGLE POINT ENERGY -115.606392324826 Magnitude (Debye) : 1.86283 O 1.402416 2.266067 -1.779652 H 0.998359 2.113079 -2.690089 C 2.500118 1.305372 -1.675376 H 3.041252 1.300988 -2.639421 H 3.189286 1.683189 -0.915519 H 2.168614 0.262493 -1.496308 Methanol-30water-NPT-pos-1_04755 FINAL SINGLE POINT ENERGY -115.604954184582 Magnitude (Debye) : 1.83434 O 1.404467 2.262077 -1.783318 H 0.998889 2.128050 -2.706361 C 2.499780 1.304405 -1.672610 H 3.049563 1.301000 -2.641611 H 3.184078 1.671674 -0.901101 H 2.198893 0.241354 -1.497413 Methanol-30water-NPT-pos-1_04756 FINAL SINGLE POINT ENERGY -115.604988507377 Magnitude (Debye) : 1.80512 O 1.406632 2.257125 -1.787865 H 1.005299 2.143168 -2.708981 C 2.499276 1.303721 -1.670578 H 3.056074 1.300546 -2.639189 H 3.176364 1.657524 -0.886422 H 2.227341 0.228838 -1.496377 Methanol-30water-NPT-pos-1_04757 FINAL SINGLE POINT ENERGY -115.606251250920 Magnitude (Debye) : 1.77816 O 1.408917 2.251261 -1.793137 H 1.017149 2.157322 -2.699599 C 2.498760 1.303153 -1.669334 H 3.060735 1.299988 -2.631337 H 3.166348 1.641697 -0.872038 H 2.252409 0.225830 -1.493669 Methanol-30water-NPT-pos-1_04758 FINAL SINGLE POINT ENERGY -115.607351839621 Magnitude (Debye) : 1.75551 O 1.411417 2.244578 -1.798721 H 1.032058 2.169115 -2.683988 C 2.498346 1.302622 -1.668825 H 3.064260 1.299680 -2.618684 H 3.154549 1.625417 -0.858191 H 2.272261 0.231300 -1.489618 Methanol-30water-NPT-pos-1_04759 FINAL SINGLE POINT ENERGY -115.607335074321 Magnitude (Debye) : 1.73773 O 1.414297 2.237205 -1.803997 H 1.046113 2.177182 -2.671305 C 2.498107 1.302148 -1.668906 H 3.068070 1.299921 -2.603151 H 3.141695 1.610025 -0.844857 H 2.284994 0.242453 -1.484421 Methanol-30water-NPT-pos-1_04760 FINAL SINGLE POINT ENERGY -115.607049005784 Magnitude (Debye) : 1.72373 O 1.417710 2.229279 -1.808359 H 1.055375 2.180566 -2.670823 C 2.498082 1.301827 -1.669363 H 3.074038 1.300911 -2.587480 H 3.128578 1.596799 -0.831893 H 2.288910 0.255271 -1.478193 Methanol-30water-NPT-pos-1_04761 FINAL SINGLE POINT ENERGY -115.607483944485 Magnitude (Debye) : 1.71115 O 1.421646 2.220939 -1.811582 H 1.058464 2.178940 -2.685998 C 2.498301 1.301776 -1.669963 H 3.083986 1.302690 -2.574388 H 3.115888 1.586768 -0.819205 H 2.282853 0.265590 -1.471101 Methanol-30water-NPT-pos-1_04762 FINAL SINGLE POINT ENERGY -115.607940952652 Magnitude (Debye) : 1.69745 O 1.425871 2.212327 -1.814011 H 1.057675 2.172455 -2.711643 C 2.498814 1.302026 -1.670515 H 3.099003 1.305084 -2.565521 H 3.104079 1.580547 -0.806903 H 2.266580 0.270580 -1.463581 Methanol-30water-NPT-pos-1_04763 FINAL SINGLE POINT ENERGY -115.607687667316 Magnitude (Debye) : 1.68077 O 1.430053 2.203596 -1.816289 H 1.057061 2.161436 -2.738121 C 2.499704 1.302448 -1.670903 H 3.118876 1.307695 -2.560740 H 3.093320 1.578242 -0.795353 H 2.241055 0.269904 -1.456506 Methanol-30water-NPT-pos-1_04764 FINAL SINGLE POINT ENERGY -115.607126667182 Magnitude (Debye) : 1.66095 O 1.433910 2.194896 -1.818998 H 1.059983 2.146275 -2.756988 C 2.501064 1.302750 -1.671078 H 3.142049 1.309953 -2.558223 H 3.083536 1.579465 -0.785111 H 2.208485 0.265713 -1.451123 Methanol-30water-NPT-pos-1_04765 FINAL SINGLE POINT ENERGY -115.606988721802 Magnitude (Debye) : 1.64001 O 1.437280 2.186373 -1.822496 H 1.068017 2.127432 -2.763568 C 2.502963 1.302559 -1.671025 H 3.166124 1.311223 -2.555325 H 3.074524 1.583435 -0.776761 H 2.172025 0.261476 -1.448747 Methanol-30water-NPT-pos-1_04766 FINAL SINGLE POINT ENERGY -115.607535763916 Magnitude (Debye) : 1.62170 O 1.440122 2.178162 -1.826887 H 1.080815 2.105395 -2.757397 C 2.505425 1.301528 -1.670728 H 3.188610 1.310935 -2.549601 H 3.066085 1.589151 -0.770706 H 2.135255 0.260497 -1.450382 Methanol-30water-NPT-pos-1_04767 FINAL SINGLE POINT ENERGY -115.608230666439 Magnitude (Debye) : 1.61088 O 1.442511 2.170399 -1.832021 H 1.096227 2.080550 -2.742151 C 2.508416 1.299406 -1.670152 H 3.207555 1.308674 -2.539552 H 3.058133 1.595551 -0.767004 H 2.101626 0.264875 -1.456475 Methanol-30water-NPT-pos-1_04768 FINAL SINGLE POINT ENERGY -115.608290030176 Magnitude (Debye) : 1.61274 O 1.444618 2.163231 -1.837520 H 1.110597 2.052962 -2.725250 C 2.511851 1.296066 -1.669231 H 3.221942 1.304231 -2.524973 H 3.050750 1.601650 -0.765264 H 2.074011 0.275009 -1.466833 Methanol-30water-NPT-pos-1_04769 FINAL SINGLE POINT ENERGY -115.607851784452 Magnitude (Debye) : 1.63059 O 1.446655 2.156823 -1.842895 H 1.119691 2.022252 -2.715804 C 2.515607 1.291523 -1.667875 H 3.231871 1.297618 -2.506998 H 3.044178 1.606608 -0.764673 H 2.054356 0.289491 -1.480664 Methanol-30water-NPT-pos-1_04770 FINAL SINGLE POINT ENERGY -115.607628868379 Magnitude (Debye) : 1.66303 O 1.448770 2.151327 -1.847855 H 1.120681 1.988008 -2.719690 C 2.519548 1.285932 -1.665979 H 3.238533 1.289057 -2.487896 H 3.038744 1.609775 -0.764139 H 2.043458 0.305222 -1.496681 Methanol-30water-NPT-pos-1_04771 FINAL SINGLE POINT ENERGY -115.607164257908 Magnitude (Debye) : 1.70315 O 1.450942 2.146808 -1.852583 H 1.113908 1.950799 -2.734991 C 2.523554 1.279578 -1.663452 H 3.243910 1.278962 -2.470576 H 3.034740 1.610673 -0.762536 H 2.040893 0.317830 -1.513283 Methanol-30water-NPT-pos-1_04772 FINAL SINGLE POINT ENERGY -115.605895524303 Magnitude (Debye) : 1.74127 O 1.453024 2.143194 -1.857631 H 1.102387 1.912603 -2.753512 C 2.527546 1.272830 -1.660243 H 3.250127 1.267883 -2.457765 H 3.032302 1.608955 -0.758975 H 2.045266 0.322565 -1.528821 Methanol-30water-NPT-pos-1_04773 FINAL SINGLE POINT ENERGY -115.604770153406 Magnitude (Debye) : 1.76925 O 1.454870 2.140307 -1.863564 H 1.089735 1.876091 -2.766316 C 2.531490 1.266030 -1.656371 H 3.258586 1.256446 -2.451049 H 3.031337 1.604357 -0.753024 H 2.054887 0.315787 -1.541926 Methanol-30water-NPT-pos-1_04774 FINAL SINGLE POINT ENERGY -115.605026777469 Magnitude (Debye) : 1.78333 O 1.456429 2.137906 -1.870725 H 1.078653 1.843628 -2.767473 C 2.535375 1.259376 -1.651952 H 3.269326 1.245291 -2.450230 H 3.031511 1.596679 -0.744796 H 2.068646 0.296577 -1.551772 Methanol-30water-NPT-pos-1_04775 FINAL SINGLE POINT ENERGY -115.606677522202 Magnitude (Debye) : 1.78465 O 1.457763 2.135744 -1.879173 H 1.070356 1.816637 -2.755108 C 2.539185 1.252844 -1.647180 H 3.281033 1.235020 -2.453422 H 3.032314 1.585827 -0.734880 H 2.086414 0.267419 -1.558113 Methanol-30water-NPT-pos-1_04776 FINAL SINGLE POINT ENERGY -115.608562704751 Magnitude (Debye) : 1.77837 O 1.459046 2.133610 -1.888693 H 1.064397 1.795176 -2.731380 C 2.542895 1.246235 -1.642296 H 3.291687 1.226174 -2.457813 H 3.033162 1.571877 -0.724144 H 2.108638 0.233310 -1.561115 Methanol-30water-NPT-pos-1_04777 FINAL SINGLE POINT ENERGY -115.609418463957 Magnitude (Debye) : 1.77224 O 1.460555 2.131380 -1.898823 H 1.058542 1.777625 -2.702162 C 2.546486 1.239288 -1.637530 H 3.299384 1.219206 -2.460618 H 3.033519 1.555143 -0.713479 H 2.135569 0.199970 -1.561156 Methanol-30water-NPT-pos-1_04778 FINAL SINGLE POINT ENERGY -115.609114349901 Magnitude (Debye) : 1.77401 O 1.462644 2.129042 -1.908933 H 1.049046 1.760773 -2.675816 C 2.549947 1.231790 -1.633070 H 3.302980 1.214468 -2.459802 H 3.033008 1.536212 -0.703569 H 2.166723 0.172245 -1.558695 Methanol-30water-NPT-pos-1_04779 FINAL SINGLE POINT ENERGY -115.608876105887 Magnitude (Debye) : 1.78799 O 1.465640 2.126633 -1.918453 H 1.032193 1.741132 -2.659735 C 2.553270 1.223634 -1.629042 H 3.302423 1.212197 -2.454478 H 3.031467 1.515949 -0.694748 H 2.200748 0.153165 -1.554224 Methanol-30water-NPT-pos-1_04780 FINAL SINGLE POINT ENERGY -115.609105169524 Magnitude (Debye) : 1.81297 O 1.469671 2.124095 -1.927182 H 1.007127 1.717484 -2.655558 C 2.556441 1.214858 -1.625505 H 3.298847 1.212516 -2.445036 H 3.028942 1.495443 -0.686967 H 2.235545 0.143530 -1.548234 Methanol-30water-NPT-pos-1_04781 FINAL SINGLE POINT ENERGY -115.608518712945 Magnitude (Debye) : 1.84274 O 1.474575 2.121190 -1.935347 H 0.977199 1.692109 -2.658193 C 2.559429 1.205650 -1.622451 H 3.294427 1.215438 -2.433005 H 3.025625 1.475929 -0.679886 H 2.268496 0.141825 -1.541196 Methanol-30water-NPT-pos-1_04782 FINAL SINGLE POINT ENERGY -115.606631123462 Magnitude (Debye) : 1.86856 O 1.480028 2.117602 -1.943339 H 0.948026 1.669058 -2.660048 C 2.562192 1.196344 -1.619819 H 3.291952 1.220867 -2.420626 H 3.021747 1.458654 -0.673044 H 2.296773 0.144456 -1.533554 Methanol-30water-NPT-pos-1_04783 FINAL SINGLE POINT ENERGY -115.604694296264 Magnitude (Debye) : 1.88218 O 1.485722 2.113071 -1.951449 H 0.924701 1.651784 -2.655264 C 2.564703 1.187369 -1.617531 H 3.294083 1.228567 -2.410078 H 3.017474 1.444728 -0.666077 H 2.317755 0.146559 -1.525743 Methanol-30water-NPT-pos-1_04784 FINAL SINGLE POINT ENERGY -115.604250321452 Magnitude (Debye) : 1.87867 O 1.491461 2.107463 -1.959776 H 0.910241 1.641974 -2.641296 C 2.566984 1.179140 -1.615547 H 3.302441 1.238080 -2.402540 H 3.012808 1.434963 -0.658893 H 2.329548 0.143603 -1.518262 Methanol-30water-NPT-pos-1_04785 FINAL SINGLE POINT ENERGY -115.605504751401 Magnitude (Debye) : 1.85780 O 1.497211 2.100783 -1.968224 H 0.905007 1.639232 -2.618973 C 2.569116 1.171908 -1.613891 H 3.316957 1.248620 -2.397601 H 3.007548 1.429743 -0.651735 H 2.331458 0.133414 -1.511783 Methanol-30water-NPT-pos-1_04786 FINAL SINGLE POINT ENERGY -115.607002535405 Magnitude (Debye) : 1.82397 O 1.503110 2.093187 -1.976518 H 0.906420 1.641006 -2.592219 C 2.571215 1.165677 -1.612640 H 3.335944 1.259049 -2.393447 H 3.001324 1.428962 -0.645116 H 2.324169 0.117310 -1.507183 Methanol-30water-NPT-pos-1_04787 FINAL SINGLE POINT ENERGY -115.607374877189 Magnitude (Debye) : 1.78489 O 1.509467 2.084970 -1.984250 H 0.909102 1.642836 -2.567359 C 2.573392 1.160242 -1.611872 H 3.356804 1.268008 -2.387697 H 2.993706 1.432064 -0.639634 H 2.309497 0.099389 -1.505405 Methanol-30water-NPT-pos-1_04788 FINAL SINGLE POINT ENERGY -115.607198913140 Magnitude (Debye) : 1.74896 O 1.516644 2.076483 -1.991010 H 0.906610 1.639734 -2.551018 C 2.575714 1.155324 -1.611635 H 3.376935 1.274155 -2.378333 H 2.984338 1.438158 -0.635750 H 2.289881 0.084596 -1.507199 Methanol-30water-NPT-pos-1_04789 FINAL SINGLE POINT ENERGY -115.607689058521 Magnitude (Debye) : 1.72274 O 1.524806 2.067969 -1.996633 H 0.895507 1.629045 -2.546338 C 2.578194 1.150684 -1.611931 H 3.394430 1.276384 -2.364309 H 2.973052 1.446178 -0.633600 H 2.267880 0.076957 -1.512922 Methanol-30water-NPT-pos-1_04790 FINAL SINGLE POINT ENERGY -115.608299769296 Magnitude (Debye) : 1.70908 O 1.533725 2.059434 -2.001327 H 0.878486 1.612396 -2.550791 C 2.580787 1.146177 -1.612713 H 3.408457 1.273977 -2.345789 H 2.959913 1.455014 -0.632916 H 2.245794 0.078587 -1.522456 Methanol-30water-NPT-pos-1_04791 FINAL SINGLE POINT ENERGY -115.608077751794 Magnitude (Debye) : 1.70610 O 1.542898 2.050745 -2.005531 H 0.862410 1.594123 -2.558539 C 2.583398 1.141770 -1.613887 H 3.419374 1.266678 -2.324090 H 2.945209 1.463613 -0.633053 H 2.225382 0.089329 -1.535238 Methanol-30water-NPT-pos-1_04792 FINAL SINGLE POINT ENERGY -115.607341323582 Magnitude (Debye) : 1.70834 O 1.551822 2.041802 -2.009671 H 0.853980 1.578368 -2.564202 C 2.585911 1.137547 -1.615311 H 3.428614 1.254697 -2.301422 H 2.929406 1.471022 -0.633143 H 2.207667 0.106750 -1.550348 Methanol-30water-NPT-pos-1_04793 FINAL SINGLE POINT ENERGY -115.606920613001 Magnitude (Debye) : 1.70949 O 1.560157 2.032630 -2.014044 H 0.857183 1.567527 -2.564736 C 2.588227 1.133685 -1.616809 H 3.438260 1.238636 -2.280389 H 2.913078 1.476398 -0.632311 H 2.192828 0.126470 -1.566646 Methanol-30water-NPT-pos-1_04794 FINAL SINGLE POINT ENERGY -115.607152327385 Magnitude (Debye) : 1.70467 O 1.567775 2.023389 -2.018791 H 0.872569 1.561898 -2.559800 C 2.590312 1.130415 -1.618198 H 3.450290 1.219344 -2.263276 H 2.896844 1.478996 -0.629903 H 2.180328 0.143044 -1.582952 Methanol-30water-NPT-pos-1_04795 FINAL SINGLE POINT ENERGY -115.607623011680 Magnitude (Debye) : 1.69196 O 1.574767 2.014358 -2.023883 H 0.897144 1.559669 -2.551711 C 2.592222 1.127908 -1.619323 H 3.465657 1.197745 -2.251328 H 2.881325 1.478154 -0.625631 H 2.169445 0.151560 -1.598228 Methanol-30water-NPT-pos-1_04796 FINAL SINGLE POINT ENERGY -115.607576251624 Magnitude (Debye) : 1.67329 O 1.581428 2.005921 -2.029128 H 0.924678 1.557061 -2.545202 C 2.594079 1.126143 -1.620088 H 3.483689 1.174742 -2.244383 H 2.867111 1.473313 -0.619602 H 2.160059 0.149550 -1.611682 Methanol-30water-NPT-pos-1_04797 FINAL SINGLE POINT ENERGY -115.607087797112 Magnitude (Debye) : 1.65442 O 1.588157 1.998487 -2.034250 H 0.947483 1.549355 -2.546121 C 2.596018 1.124840 -1.620467 H 3.502263 1.151229 -2.241093 H 2.854747 1.464082 -0.612229 H 2.153149 0.137957 -1.622760 Methanol-30water-NPT-pos-1_04798 FINAL SINGLE POINT ENERGY -115.606936434176 Magnitude (Debye) : 1.64273 O 1.595200 1.992326 -2.039080 H 0.960625 1.533563 -2.558218 C 2.598151 1.123520 -1.620484 H 3.518620 1.128145 -2.239567 H 2.844692 1.450319 -0.604098 H 2.150486 0.120410 -1.631067 Methanol-30water-NPT-pos-1_04799 FINAL SINGLE POINT ENERGY -115.606737170291 Magnitude (Debye) : 1.64353 O 1.602421 1.987401 -2.043745 H 0.965586 1.511062 -2.580131 C 2.600551 1.121650 -1.620185 H 3.530324 1.106483 -2.238035 H 2.837281 1.432204 -0.595828 H 2.153808 0.101458 -1.636344 Methanol-30water-NPT-pos-1_04800 FINAL SINGLE POINT ENERGY -115.605842504468 Magnitude (Debye) : 1.65778 O 1.609410 1.983410 -2.048604 H 0.968651 1.486798 -2.606338 C 2.603254 1.118773 -1.619611 H 3.535957 1.087241 -2.235299 H 2.832696 1.410264 -0.587966 H 2.164089 0.085015 -1.638503 Methanol-30water-NPT-pos-1_04801 FINAL SINGLE POINT ENERGY -115.604987432727 Magnitude (Debye) : 1.68286 O 1.615766 1.979989 -2.054019 H 0.976250 1.466150 -2.630790 C 2.606259 1.114586 -1.618774 H 3.535455 1.071346 -2.230941 H 2.830968 1.385363 -0.580917 H 2.181194 0.073489 -1.637668 Methanol-30water-NPT-pos-1_04802 FINAL SINGLE POINT ENERGY -115.605237985840 Magnitude (Debye) : 1.71448 O 1.621270 1.976843 -2.060207 H 0.992177 1.452809 -2.649359 C 2.609524 1.108968 -1.617650 H 3.530169 1.059585 -2.225362 H 2.831992 1.358651 -0.574914 H 2.203849 0.067450 -1.634207 Methanol-30water-NPT-pos-1_04803 FINAL SINGLE POINT ENERGY -115.606611991320 Magnitude (Debye) : 1.74775 O 1.625913 1.973794 -2.067190 H 1.017011 1.448128 -2.660637 C 2.612975 1.101987 -1.616175 H 3.522658 1.052547 -2.219673 H 2.835557 1.331497 -0.570019 H 2.229809 0.065605 -1.628719 Methanol-30water-NPT-pos-1_04804 FINAL SINGLE POINT ENERGY -115.608029810014 Magnitude (Debye) : 1.77788 O 1.629884 1.970799 -2.074787 H 1.048293 1.450980 -2.666148 C 2.616522 1.093881 -1.614264 H 3.516139 1.050586 -2.215381 H 2.841368 1.305390 -0.566146 H 2.256184 0.065062 -1.622001 Methanol-30water-NPT-pos-1_04805 FINAL SINGLE POINT ENERGY -115.608399416778 Magnitude (Debye) : 1.80129 O 1.633545 1.967952 -2.082617 H 1.080896 1.457757 -2.670345 C 2.620097 1.084998 -1.611855 H 3.513584 1.053800 -2.213847 H 2.849067 1.281810 -0.563098 H 2.279960 0.062072 -1.614982 Methanol-30water-NPT-pos-1_04806 FINAL SINGLE POINT ENERGY -115.608018113402 Magnitude (Debye) : 1.81647 O 1.637356 1.965441 -2.090171 H 1.108283 1.463189 -2.679661 C 2.623692 1.075703 -1.608968 H 3.516651 1.061987 -2.215627 H 2.858238 1.262078 -0.560633 H 2.298685 0.053372 -1.608638 Methanol-30water-NPT-pos-1_04807 FINAL SINGLE POINT ENERGY -115.608213077952 Magnitude (Debye) : 1.82378 O 1.641688 1.963399 -2.097008 H 1.125553 1.462997 -2.699382 C 2.627373 1.066254 -1.605741 H 3.525025 1.074560 -2.220049 H 2.868385 1.247206 -0.558549 H 2.311090 0.037749 -1.603890 Methanol-30water-NPT-pos-1_04808 FINAL SINGLE POINT ENERGY -115.608727574557 Magnitude (Debye) : 1.82472 O 1.646611 1.961695 -2.103014 H 1.132786 1.457196 -2.729544 C 2.631238 1.056748 -1.602418 H 3.536638 1.090478 -2.225364 H 2.878906 1.237773 -0.556770 H 2.317302 0.016816 -1.601504 Methanol-30water-NPT-pos-1_04809 FINAL SINGLE POINT ENERGY -115.608127942185 Magnitude (Debye) : 1.82142 O 1.651905 1.959947 -2.108426 H 1.134680 1.450052 -2.764570 C 2.635374 1.047160 -1.599294 H 3.548600 1.108269 -2.229368 H 2.889082 1.233880 -0.555395 H 2.318535 -0.005637 -1.601991 Methanol-30water-NPT-pos-1_04810 FINAL SINGLE POINT ENERGY -115.606562027606 Magnitude (Debye) : 1.81631 O 1.657281 1.957729 -2.113598 H 1.136968 1.446744 -2.797124 C 2.639815 1.037451 -1.596643 H 3.558256 1.126196 -2.230119 H 2.898113 1.235172 -0.554679 H 2.316503 -0.025199 -1.605547 Methanol-30water-NPT-pos-1_04811 FINAL SINGLE POINT ENERGY -115.605543819303 Magnitude (Debye) : 1.81155 O 1.662540 1.954743 -2.118785 H 1.143713 1.450735 -2.821590 C 2.644527 1.027651 -1.594675 H 3.563924 1.142502 -2.226439 H 2.905189 1.240920 -0.554950 H 2.312893 -0.038285 -1.612055 Methanol-30water-NPT-pos-1_04812 FINAL SINGLE POINT ENERGY -115.606004728493 Magnitude (Debye) : 1.80851 O 1.667620 1.950872 -2.124066 H 1.156509 1.462993 -2.835496 C 2.649414 1.017899 -1.593506 H 3.565237 1.155642 -2.218146 H 2.909565 1.250127 -0.556499 H 2.309017 -0.043018 -1.621139 Methanol-30water-NPT-pos-1_04813 FINAL SINGLE POINT ENERGY -115.607357135508 Magnitude (Debye) : 1.80725 O 1.672591 1.946177 -2.129320 H 1.174468 1.482028 -2.839867 C 2.654322 1.008442 -1.593156 H 3.563215 1.164473 -2.206085 H 2.910641 1.261632 -0.559457 H 2.305611 -0.039588 -1.632249 Methanol-30water-NPT-pos-1_04814 FINAL SINGLE POINT ENERGY -115.608059429260 Magnitude (Debye) : 1.80637 O 1.677653 1.940885 -2.134230 H 1.194373 1.504166 -2.839252 C 2.659057 0.999625 -1.593555 H 3.560104 1.168370 -2.191984 H 2.908027 1.274201 -0.563705 H 2.302745 -0.030255 -1.644752 Methanol-30water-NPT-pos-1_04815 FINAL SINGLE POINT ENERGY -115.607464884653 Magnitude (Debye) : 1.80314 O 1.683093 1.935336 -2.138335 H 1.211366 1.524363 -2.840911 C 2.663420 0.991851 -1.594579 H 3.558928 1.167230 -2.178112 H 2.901598 1.286621 -0.568836 H 2.299869 -0.018961 -1.658028 Methanol-30water-NPT-pos-1_04816 FINAL SINGLE POINT ENERGY -115.606824807322 Magnitude (Debye) : 1.79421 O 1.689171 1.929863 -2.141229 H 1.221107 1.538263 -2.851737 C 2.667252 0.985518 -1.596104 H 3.562674 1.161336 -2.166691 H 2.891520 1.297770 -0.574186 H 2.296094 -0.010322 -1.671522 Methanol-30water-NPT-pos-1_04817 FINAL SINGLE POINT ENERGY -115.607053975097 Magnitude (Debye) : 1.77733 O 1.695924 1.924611 -2.142857 H 1.222902 1.544795 -2.873392 C 2.670462 0.980907 -1.598070 H 3.573174 1.151088 -2.159158 H 2.878227 1.306677 -0.578951 H 2.290744 -0.008011 -1.684713 Methanol-30water-NPT-pos-1_04818 FINAL SINGLE POINT ENERGY -115.607240951744 Magnitude (Debye) : 1.75264 O 1.703116 1.919511 -2.143607 H 1.220488 1.546479 -2.900723 C 2.673040 0.978071 -1.600515 H 3.590228 1.136791 -2.155634 H 2.862382 1.312542 -0.582351 H 2.283966 -0.013168 -1.697021 Methanol-30water-NPT-pos-1_04819 FINAL SINGLE POINT ENERGY -115.606723708105 Magnitude (Debye) : 1.72220 O 1.710406 1.914411 -2.144057 H 1.219305 1.547018 -2.925634 C 2.675040 0.976803 -1.603569 H 3.611554 1.118657 -2.154961 H 2.844820 1.314732 -0.583827 H 2.276918 -0.023977 -1.707751 Methanol-30water-NPT-pos-1_04820 FINAL SINGLE POINT ENERGY -115.606130156700 Magnitude (Debye) : 1.68930 O 1.717520 1.909212 -2.144694 H 1.223632 1.549138 -2.941551 C 2.676545 0.976716 -1.607371 H 3.633618 1.097012 -2.155256 H 2.826479 1.312768 -0.583200 H 2.271343 -0.036730 -1.716182 Methanol-30water-NPT-pos-1_04821 FINAL SINGLE POINT ENERGY -115.606373163098 Magnitude (Debye) : 1.65789 O 1.724318 1.903908 -2.145781 H 1.235399 1.553881 -2.945461 C 2.677652 0.977357 -1.611991 H 3.652796 1.072513 -2.154627 H 2.808341 1.306313 -0.580761 H 2.268859 -0.047493 -1.721757 Methanol-30water-NPT-pos-1_04822 FINAL SINGLE POINT ENERGY -115.607484465309 Magnitude (Debye) : 1.63209 O 1.730799 1.898596 -2.147330 H 1.254002 1.560622 -2.938396 C 2.678448 0.978298 -1.617374 H 3.666297 1.046217 -2.151688 H 2.791363 1.295202 -0.577223 H 2.270420 -0.053395 -1.724233 Methanol-30water-NPT-pos-1_04823 FINAL SINGLE POINT ENERGY -115.608512533777 Magnitude (Debye) : 1.61578 O 1.737089 1.893474 -2.149108 H 1.276406 1.567229 -2.925411 C 2.679009 0.979191 -1.623326 H 3.672710 1.019518 -2.145839 H 2.776440 1.279514 -0.573536 H 2.276056 -0.053272 -1.723751 Methanol-30water-NPT-pos-1_04824 FINAL SINGLE POINT ENERGY -115.608712081094 Magnitude (Debye) : 1.61192 O 1.743409 1.888825 -2.150695 H 1.297748 1.570494 -2.914701 C 2.679398 0.979786 -1.629545 H 3.672249 0.993999 -2.137354 H 2.764365 1.259645 -0.570628 H 2.284862 -0.047851 -1.720831 Methanol-30water-NPT-pos-1_04825 FINAL SINGLE POINT ENERGY -115.608587921263 Magnitude (Debye) : 1.62100 O 1.749964 1.884945 -2.151689 H 1.313312 1.567427 -2.914344 C 2.679669 0.979935 -1.635671 H 3.666771 0.971248 -2.127341 H 2.755790 1.236378 -0.569148 H 2.295135 -0.039596 -1.716303 Methanol-30water-NPT-pos-1_04826 FINAL SINGLE POINT ENERGY -115.608493861797 Magnitude (Debye) : 1.63936 O 1.756760 1.882006 -2.152037 H 1.321587 1.557323 -2.926953 C 2.679858 0.979580 -1.641337 H 3.659468 0.952655 -2.117554 H 2.751175 1.210859 -0.569301 H 2.304691 -0.032144 -1.711197 Methanol-30water-NPT-pos-1_04827 FINAL SINGLE POINT ENERGY -115.607678709357 Magnitude (Debye) : 1.65932 O 1.763543 1.879991 -2.152148 H 1.325309 1.542554 -2.947534 C 2.679981 0.978685 -1.646225 H 3.654105 0.939246 -2.109986 H 2.750748 1.184507 -0.570811 H 2.311382 -0.029211 -1.706594 Methanol-30water-NPT-pos-1_04828 FINAL SINGLE POINT ENERGY -115.606273937453 Magnitude (Debye) : 1.67245 O 1.769957 1.878762 -2.152634 H 1.329015 1.526979 -2.967488 C 2.680053 0.977163 -1.650124 H 3.653768 0.931588 -2.106283 H 2.754490 1.158839 -0.573020 H 2.313744 -0.033120 -1.703498 Methanol-30water-NPT-pos-1_04829 FINAL SINGLE POINT ENERGY -115.605460275538 Magnitude (Debye) : 1.67396 O 1.775725 1.878170 -2.153978 H 1.336277 1.513960 -2.979606 C 2.680128 0.974811 -1.652955 H 3.659594 0.929792 -2.107168 H 2.762150 1.135270 -0.575124 H 2.311476 -0.043705 -1.702752 Methanol-30water-NPT-pos-1_04830 FINAL SINGLE POINT ENERGY -115.605898881542 Magnitude (Debye) : 1.66482 O 1.780723 1.878097 -2.156396 H 1.348587 1.505414 -2.980357 C 2.680324 0.971331 -1.654766 H 3.670254 0.933566 -2.112217 H 2.773267 1.114948 -0.576473 H 2.305443 -0.058388 -1.704997 Methanol-30water-NPT-pos-1_04831 FINAL SINGLE POINT ENERGY -115.607131923192 Magnitude (Debye) : 1.65114 O 1.784976 1.878480 -2.159806 H 1.365258 1.501560 -2.970331 C 2.680810 0.966432 -1.655687 H 3.682571 0.942249 -2.120128 H 2.787200 1.098650 -0.576828 H 2.297243 -0.073336 -1.710629 Methanol-30water-NPT-pos-1_04832 FINAL SINGLE POINT ENERGY -115.608117215178 Magnitude (Debye) : 1.64225 O 1.788653 1.879328 -2.163852 H 1.383601 1.500858 -2.954095 C 2.681756 0.959938 -1.655876 H 3.692810 0.954848 -2.129259 H 2.803152 1.086754 -0.576440 H 2.288652 -0.084884 -1.719757 Methanol-30water-NPT-pos-1_04833 FINAL SINGLE POINT ENERGY -115.608392230573 Magnitude (Debye) : 1.64747 O 1.792029 1.880726 -2.167965 H 1.399437 1.500239 -2.939310 C 2.683292 0.951853 -1.655489 H 3.697878 0.970096 -2.138129 H 2.820212 1.079251 -0.575947 H 2.281184 -0.090562 -1.732189 Methanol-30water-NPT-pos-1_04834 FINAL SINGLE POINT ENERGY -115.608700414315 Magnitude (Debye) : 1.67169 O 1.795398 1.882783 -2.171564 H 1.408585 1.496299 -2.933854 C 2.685495 0.942386 -1.654671 H 3.696066 0.986565 -2.145752 H 2.837410 1.075797 -0.576126 H 2.275832 -0.089616 -1.747469 Methanol-30water-NPT-pos-1_04835 FINAL SINGLE POINT ENERGY -115.609485211294 Magnitude (Debye) : 1.71228 O 1.798914 1.885493 -2.174369 H 1.409327 1.487648 -2.940942 C 2.688373 0.931931 -1.653565 H 3.687379 1.002800 -2.151792 H 2.853788 1.075775 -0.577623 H 2.272926 -0.083156 -1.764962 Methanol-30water-NPT-pos-1_04836 FINAL SINGLE POINT ENERGY -115.609548415360 Magnitude (Debye) : 1.76037 O 1.802512 1.888650 -2.176552 H 1.403635 1.476305 -2.956648 C 2.691864 0.921031 -1.652302 H 3.673517 1.017468 -2.156610 H 2.868463 1.078369 -0.580742 H 2.272090 -0.073968 -1.783973 Methanol-30water-NPT-pos-1_04837 FINAL SINGLE POINT ENERGY -115.608129027592 Magnitude (Debye) : 1.80532 O 1.805994 1.891924 -2.178539 H 1.395558 1.466294 -2.973082 C 2.695835 0.910305 -1.651002 H 3.657576 1.029484 -2.161176 H 2.880703 1.082639 -0.585333 H 2.272376 -0.065885 -1.803845 Methanol-30water-NPT-pos-1_04838 FINAL SINGLE POINT ENERGY -115.606224088772 Magnitude (Debye) : 1.83902 O 1.809178 1.895006 -2.180707 H 1.388853 1.461276 -2.983135 C 2.700079 0.900332 -1.649775 H 3.643358 1.038093 -2.166810 H 2.889981 1.087604 -0.590814 H 2.272671 -0.062609 -1.823964 Methanol-30water-NPT-pos-1_04839 FINAL SINGLE POINT ENERGY -115.605262156196 Magnitude (Debye) : 1.85788 O 1.811972 1.897678 -2.183231 H 1.385724 1.463265 -2.982944 C 2.704342 0.891535 -1.648753 H 3.634316 1.042818 -2.174687 H 2.896005 1.092317 -0.596313 H 2.272308 -0.066258 -1.843629 Methanol-30water-NPT-pos-1_04840 FINAL SINGLE POINT ENERGY -115.605559837026 Magnitude (Debye) : 1.86254 O 1.814396 1.899829 -2.186045 H 1.386477 1.472287 -2.972470 C 2.708368 0.884105 -1.648133 H 3.632405 1.043314 -2.185239 H 2.898718 1.095927 -0.600888 H 2.271514 -0.076432 -1.861863 Methanol-30water-NPT-pos-1_04841 FINAL SINGLE POINT ENERGY -115.606112366975 Magnitude (Debye) : 1.85685 O 1.816592 1.901461 -2.188847 H 1.389452 1.486387 -2.955409 C 2.711962 0.878035 -1.648181 H 3.637436 1.039242 -2.197760 H 2.898265 1.097714 -0.603805 H 2.271339 -0.090512 -1.877414 Methanol-30water-NPT-pos-1_04842 FINAL SINGLE POINT ENERGY -115.605988483364 Magnitude (Debye) : 1.84640 O 1.818819 1.902677 -2.191147 H 1.391218 1.501947 -2.938543 C 2.715033 0.873214 -1.649198 H 3.647355 1.030308 -2.210530 H 2.894943 1.097108 -0.604766 H 2.273104 -0.104900 -1.888993 Methanol-30water-NPT-pos-1_04843 FINAL SINGLE POINT ENERGY -115.605675027020 Magnitude (Debye) : 1.83658 O 1.821387 1.903627 -2.192426 H 1.387699 1.514890 -2.929488 C 2.717594 0.869519 -1.651436 H 3.659224 1.016451 -2.221395 H 2.889143 1.093693 -0.604038 H 2.277815 -0.116363 -1.895602 Methanol-30water-NPT-pos-1_04844 FINAL SINGLE POINT ENERGY -115.606197291050 Magnitude (Debye) : 1.83100 O 1.824507 1.904379 -2.192416 H 1.376653 1.522962 -2.932365 C 2.719721 0.866864 -1.655045 H 3.670265 0.998015 -2.228429 H 2.881304 1.087236 -0.602396 H 2.285767 -0.122908 -1.896772 Methanol-30water-NPT-pos-1_04845 FINAL SINGLE POINT ENERGY -115.607069311038 Magnitude (Debye) : 1.83062 O 1.828151 1.904823 -2.191289 H 1.359716 1.527249 -2.944672 C 2.721514 0.865217 -1.660030 H 3.678584 0.975817 -2.230410 H 2.871905 1.077726 -0.600915 H 2.296397 -0.124168 -1.892663 Methanol-30water-NPT-pos-1_04846 FINAL SINGLE POINT ENERGY -115.607324887749 Magnitude (Debye) : 1.83311 O 1.832104 1.904744 -2.189532 H 1.341450 1.530990 -2.959308 C 2.723057 0.864596 -1.666261 H 3.683518 0.951096 -2.227039 H 2.861473 1.065416 -0.600654 H 2.308313 -0.121426 -1.884042 Methanol-30water-NPT-pos-1_04847 FINAL SINGLE POINT ENERGY -115.607135775055 Magnitude (Debye) : 1.83334 O 1.836121 1.903964 -2.187651 H 1.326634 1.537247 -2.969132 C 2.724389 0.865051 -1.673492 H 3.685687 0.925385 -2.218967 H 2.850596 1.050851 -0.602362 H 2.319499 -0.117269 -1.872157 Methanol-30water-NPT-pos-1_04848 FINAL SINGLE POINT ENERGY -115.607278193501 Magnitude (Debye) : 1.82519 O 1.840034 1.902407 -2.185986 H 1.318421 1.547637 -2.969773 C 2.725481 0.866607 -1.681407 H 3.686786 0.900318 -2.207633 H 2.839912 1.034852 -0.606263 H 2.327739 -0.114785 -1.858498 Methanol-30water-NPT-pos-1_04849 FINAL SINGLE POINT ENERGY -115.608074360967 Magnitude (Debye) : 1.80381 O 1.843791 1.900118 -2.184657 H 1.317709 1.562111 -2.960409 C 2.726227 0.869187 -1.689667 H 3.689069 0.877409 -2.194942 H 2.830067 1.018452 -0.612011 H 2.331227 -0.116324 -1.844515 Methanol-30water-NPT-pos-1_04850 FINAL SINGLE POINT ENERGY -115.608935896971 Magnitude (Debye) : 1.76771 O 1.847460 1.897243 -2.183556 H 1.323000 1.579117 -2.943761 C 2.726475 0.872534 -1.697967 H 3.694517 0.857866 -2.182770 H 2.821660 1.002782 -0.618805 H 2.329133 -0.122345 -1.831422 Methanol-30water-NPT-pos-1_04851 FINAL SINGLE POINT ENERGY -115.608926769337 Magnitude (Debye) : 1.72026 O 1.851230 1.894021 -2.182379 H 1.330537 1.595920 -2.925706 C 2.726098 0.876212 -1.706062 H 3.703941 0.842508 -2.172487 H 2.815193 0.988939 -0.625639 H 2.321814 -0.131128 -1.820187 Methanol-30water-NPT-pos-1_04852 FINAL SINGLE POINT ENERGY -115.608032667201 Magnitude (Debye) : 1.66964 O 1.855355 1.890748 -2.180737 H 1.335323 1.609384 -2.913683 C 2.725083 0.879686 -1.713771 H 3.716497 0.831807 -2.164723 H 2.811045 0.977865 -0.631633 H 2.310561 -0.139576 -1.811647 Methanol-30water-NPT-pos-1_04853 FINAL SINGLE POINT ENERGY -115.607207946448 Magnitude (Debye) : 1.62619 O 1.860000 1.887694 -2.178392 H 1.333700 1.617426 -2.913035 C 2.723563 0.882431 -1.720958 H 3.729951 0.825970 -2.159484 H 2.809459 0.970260 -0.636300 H 2.297107 -0.144504 -1.806552 Methanol-30water-NPT-pos-1_04854 FINAL SINGLE POINT ENERGY -115.606567942868 Magnitude (Debye) : 1.59806 O 1.865069 1.885018 -2.175484 H 1.326109 1.620242 -2.923284 C 2.721775 0.884030 -1.727498 H 3.741506 0.824973 -2.156493 H 2.810521 0.966525 -0.639681 H 2.283146 -0.143688 -1.805510 Methanol-30water-NPT-pos-1_04855 FINAL SINGLE POINT ENERGY -115.605593869469 Magnitude (Debye) : 1.58725 O 1.870217 1.882780 -2.172486 H 1.316824 1.619864 -2.938647 C 2.719996 0.884227 -1.733264 H 3.748716 0.828553 -2.155509 H 2.814163 0.966724 -0.642266 H 2.270005 -0.136432 -1.808886 Methanol-30water-NPT-pos-1_04856 FINAL SINGLE POINT ENERGY -115.604588906755 Magnitude (Debye) : 1.58931 O 1.875035 1.881013 -2.169937 H 1.311010 1.618648 -2.952090 C 2.718475 0.882957 -1.738127 H 3.750126 0.836200 -2.156507 H 2.820172 0.970572 -0.644783 H 2.258449 -0.123729 -1.816747 Methanol-30water-NPT-pos-1_04857 FINAL SINGLE POINT ENERGY -115.604409328314 Magnitude (Debye) : 1.59706 O 1.879198 1.879774 -2.168227 H 1.312320 1.618250 -2.958570 C 2.717400 0.880341 -1.741963 H 3.745549 0.847166 -2.159746 H 2.828212 0.977453 -0.647946 H 2.248618 -0.108103 -1.828861 Methanol-30water-NPT-pos-1_04858 FINAL SINGLE POINT ENERGY -115.605370057566 Magnitude (Debye) : 1.60455 O 1.882527 1.879144 -2.167520 H 1.322026 1.619348 -2.956191 C 2.716874 0.876650 -1.744671 H 3.736064 0.860522 -2.165742 H 2.837860 0.986464 -0.652233 H 2.240109 -0.093112 -1.844756 Methanol-30water-NPT-pos-1_04859 FINAL SINGLE POINT ENERGY -115.606953600369 Magnitude (Debye) : 1.60902 O 1.885002 1.879224 -2.167737 H 1.338933 1.621651 -2.946373 C 2.716907 0.872233 -1.746187 H 3.723733 0.875229 -2.175174 H 2.848650 0.996501 -0.657765 H 2.232291 -0.082425 -1.863766 Methanol-30water-NPT-pos-1_04860 FINAL SINGLE POINT ENERGY -115.608192653179 Magnitude (Debye) : 1.61131 O 1.886756 1.880124 -2.168572 H 1.359545 1.623945 -2.933723 C 2.717423 0.867412 -1.746520 H 3.711052 0.890214 -2.188693 H 2.860128 1.006359 -0.664256 H 2.224829 -0.078604 -1.885033 Methanol-30water-NPT-pos-1_04861 FINAL SINGLE POINT ENERGY -115.608643808331 Magnitude (Debye) : 1.61499 O 1.888047 1.881953 -2.169561 H 1.378847 1.624349 -2.925135 C 2.718290 0.862401 -1.745787 H 3.700184 0.904432 -2.206634 H 2.871916 1.014850 -0.671054 H 2.218164 -0.082136 -1.907448 Methanol-30water-NPT-pos-1_04862 FINAL SINGLE POINT ENERGY -115.608797725861 Magnitude (Debye) : 1.62416 O 1.889134 1.884773 -2.170267 H 1.392370 1.621175 -2.926970 C 2.719379 0.857297 -1.744249 H 3.692229 0.916883 -2.228693 H 2.883755 1.020924 -0.677276 H 2.213569 -0.091343 -1.929619 Methanol-30water-NPT-pos-1_04863 FINAL SINGLE POINT ENERGY -115.608849701876 Magnitude (Debye) : 1.64123 O 1.890110 1.888514 -2.170537 H 1.398963 1.614278 -2.940921 C 2.720621 0.852131 -1.742296 H 3.686919 0.926629 -2.253723 H 2.895499 1.023761 -0.682042 H 2.212692 -0.103236 -1.949971 Methanol-30water-NPT-pos-1_04864 FINAL SINGLE POINT ENERGY -115.608155240011 Magnitude (Debye) : 1.66627 O 1.890841 1.892943 -2.170588 H 1.401450 1.605579 -2.962606 C 2.722019 0.846942 -1.740388 H 3.682923 0.932835 -2.279834 H 2.907068 1.022813 -0.684750 H 2.216893 -0.114688 -1.966961 Methanol-30water-NPT-pos-1_04865 FINAL SINGLE POINT ENERGY -115.606798964646 Magnitude (Debye) : 1.69759 O 1.891111 1.897730 -2.170804 H 1.404316 1.598046 -2.984717 C 2.723632 0.841831 -1.738957 H 3.678564 0.934872 -2.304762 H 2.918384 1.017801 -0.685314 H 2.226735 -0.123366 -1.979329 Methanol-30water-NPT-pos-1_04866 FINAL SINGLE POINT ENERGY -115.605817887907 Magnitude (Debye) : 1.73273 O 1.890760 1.902543 -2.171492 H 1.411160 1.594300 -3.000932 C 2.725531 0.836971 -1.738326 H 3.672530 0.932436 -2.326358 H 2.929318 1.008704 -0.684249 H 2.241749 -0.128240 -1.986312 Methanol-30water-NPT-pos-1_04867 FINAL SINGLE POINT ENERGY -115.606019186297 Magnitude (Debye) : 1.76899 O 1.889751 1.907105 -2.172764 H 1.423616 1.595842 -3.007882 C 2.727773 0.832595 -1.738663 H 3.664336 0.925634 -2.343014 H 2.939680 0.995760 -0.682544 H 2.260441 -0.129752 -1.987759 Methanol-30water-NPT-pos-1_04868 FINAL SINGLE POINT ENERGY -115.607155332046 Magnitude (Debye) : 1.80350 O 1.888174 1.911225 -2.174511 H 1.441229 1.602814 -3.005668 C 2.730378 0.828969 -1.739974 H 3.654526 0.915005 -2.353960 H 2.949242 0.979502 -0.681375 H 2.280480 -0.129680 -1.984143 Methanol-30water-NPT-pos-1_04869 FINAL SINGLE POINT ENERGY -115.608182561415 Magnitude (Debye) : 1.83330 O 1.886237 1.914810 -2.176414 H 1.461651 1.613985 -2.997875 C 2.733316 0.826347 -1.742141 H 3.644640 0.901468 -2.359395 H 2.957808 0.960771 -0.681741 H 2.299097 -0.130629 -1.976414 Methanol-30water-NPT-pos-1_04870 FINAL SINGLE POINT ENERGY -115.608393948291 Magnitude (Debye) : 1.85550 O 1.884240 1.917863 -2.177989 H 1.481160 1.627007 -2.991037 C 2.736487 0.824904 -1.744979 H 3.636964 0.886178 -2.360430 H 2.965267 0.940696 -0.684163 H 2.313681 -0.135053 -1.965732 Methanol-30water-NPT-pos-1_04871 FINAL SINGLE POINT ENERGY -115.608252737718 Magnitude (Debye) : 1.86761 O 1.882504 1.920435 -2.178729 H 1.495959 1.639281 -2.992475 C 2.739722 0.824663 -1.748317 H 3.633981 0.870334 -2.358775 H 2.971626 0.920616 -0.688537 H 2.322451 -0.144048 -1.953142 Methanol-30water-NPT-pos-1_04872 FINAL SINGLE POINT ENERGY -115.608454786567 Magnitude (Debye) : 1.86829 O 1.881239 1.922534 -2.178371 H 1.504256 1.649442 -3.006102 C 2.742813 0.825458 -1.752060 H 3.637554 0.854972 -2.356153 H 2.977004 0.901963 -0.694190 H 2.324865 -0.156582 -1.939407 Methanol-30water-NPT-pos-1_04873 FINAL SINGLE POINT ENERGY -115.608439442008 Magnitude (Debye) : 1.85825 O 1.880459 1.924057 -2.177075 H 1.507452 1.658248 -3.029349 C 2.745584 0.826977 -1.756205 H 3.648081 0.840856 -2.353664 H 2.981570 0.886122 -0.700126 H 2.321542 -0.169762 -1.925086 Methanol-30water-NPT-pos-1_04874 FINAL SINGLE POINT ENERGY -115.607548580277 Magnitude (Debye) : 1.84022 O 1.880045 1.924833 -2.175297 H 1.508951 1.667724 -3.054963 C 2.747945 0.828856 -1.760808 H 3.664127 0.828494 -2.351446 H 2.985483 0.874314 -0.705392 H 2.313818 -0.179961 -1.910736 Methanol-30water-NPT-pos-1_04875 FINAL SINGLE POINT ENERGY -115.606341670793 Magnitude (Debye) : 1.81786 O 1.879860 1.924718 -2.173518 H 1.512062 1.679683 -3.075387 C 2.749911 0.830770 -1.765921 H 3.682806 0.818225 -2.348868 H 2.988827 0.867508 -0.709431 H 2.303222 -0.184046 -1.897042 Methanol-30water-NPT-pos-1_04876 FINAL SINGLE POINT ENERGY -115.605914319243 Magnitude (Debye) : 1.79449 O 1.879820 1.923648 -2.172048 H 1.518817 1.694935 -3.085679 C 2.751567 0.832490 -1.771523 H 3.700690 0.810293 -2.345067 H 2.991576 0.866377 -0.712278 H 2.291097 -0.180212 -1.884815 Methanol-30water-NPT-pos-1_04877 FINAL SINGLE POINT ENERGY -115.606754244204 Magnitude (Debye) : 1.77231 O 1.879905 1.921649 -2.170978 H 1.529716 1.713202 -3.084476 C 2.753022 0.833910 -1.777486 H 3.714751 0.804862 -2.339480 H 2.993604 0.871272 -0.714510 H 2.278385 -0.168359 -1.874899 Methanol-30water-NPT-pos-1_04878 FINAL SINGLE POINT ENERGY -115.608252421825 Magnitude (Debye) : 1.75235 O 1.880157 1.918842 -2.170171 H 1.543815 1.733314 -3.074141 C 2.754374 0.835046 -1.783588 H 3.723031 0.801993 -2.332167 H 2.994742 0.882198 -0.716998 H 2.265515 -0.150124 -1.868052 Methanol-30water-NPT-pos-1_04879 FINAL SINGLE POINT ENERGY -115.609294268433 Magnitude (Debye) : 1.73468 O 1.880674 1.915427 -2.169291 H 1.558954 1.753527 -3.060519 C 2.755691 0.836025 -1.789546 H 3.724997 0.801625 -2.323932 H 2.994848 0.898784 -0.720574 H 2.252420 -0.128623 -1.864830 Methanol-30water-NPT-pos-1_04880 FINAL SINGLE POINT ENERGY -115.609511262834 Magnitude (Debye) : 1.71875 O 1.881582 1.911655 -2.167896 H 1.572372 1.772026 -3.051547 C 2.756999 0.837055 -1.795071 H 3.721625 0.803551 -2.316273 H 2.993885 0.920269 -0.725750 H 2.238714 -0.107820 -1.865490 Methanol-30water-NPT-pos-1_04881 FINAL SINGLE POINT ENERGY -115.609542830013 Magnitude (Debye) : 1.70351 O 1.882956 1.907781 -2.165670 H 1.582057 1.787634 -3.053639 C 2.758253 0.838344 -1.799908 H 3.715172 0.807431 -2.311179 H 2.991960 0.945530 -0.732561 H 2.224114 -0.091472 -1.869915 Methanol-30water-NPT-pos-1_04882 FINAL SINGLE POINT ENERGY -115.609573772273 Magnitude (Debye) : 1.68781 O 1.884725 1.904006 -2.162681 H 1.588146 1.800230 -3.067389 C 2.759321 0.840010 -1.803872 H 3.708540 0.812815 -2.310724 H 2.989332 0.973145 -0.740553 H 2.209004 -0.081935 -1.877588 Methanol-30water-NPT-pos-1_04883 FINAL SINGLE POINT ENERGY -115.609029562873 Magnitude (Debye) : 1.67075 O 1.886678 1.900481 -2.159390 H 1.592849 1.810405 -3.087117 C 2.760016 0.842027 -1.806878 H 3.704229 0.819208 -2.316473 H 2.986409 1.001501 -0.748915 H 2.194792 -0.079471 -1.887624 Methanol-30water-NPT-pos-1_04884 FINAL SINGLE POINT ENERGY -115.607904266854 Magnitude (Debye) : 1.65216 O 1.888550 1.897327 -2.156393 H 1.598926 1.818796 -3.104846 C 2.760182 0.844238 -1.808957 H 3.703232 0.826138 -2.328883 H 2.983732 1.028903 -0.756705 H 2.183715 -0.082490 -1.898885 Methanol-30water-NPT-pos-1_04885 FINAL SINGLE POINT ENERGY -115.606992723413 Magnitude (Debye) : 1.63320 O 1.890112 1.894647 -2.154160 H 1.608351 1.825762 -3.114290 C 2.759784 0.846432 -1.810242 H 3.704567 0.833198 -2.347014 H 2.981930 1.053695 -0.763109 H 2.178177 -0.088483 -1.910148 Methanol-30water-NPT-pos-1_04886 FINAL SINGLE POINT ENERGY -115.606904587180 Magnitude (Debye) : 1.61628 O 1.891202 1.892524 -2.152918 H 1.621805 1.831417 -3.112682 C 2.758937 0.848414 -1.810918 H 3.705788 0.840074 -2.368778 H 2.981642 1.074357 -0.767669 H 2.180022 -0.095013 -1.920266 Methanol-30water-NPT-pos-1_04887 FINAL SINGLE POINT ENERGY -115.607547780544 Magnitude (Debye) : 1.60462 O 1.891740 1.891020 -2.152624 H 1.638656 1.835735 -3.101251 C 2.757859 0.850057 -1.811166 H 3.704104 0.846545 -2.391554 H 2.983432 1.089592 -0.770379 H 2.190056 -0.100386 -1.928305 Methanol-30water-NPT-pos-1_04888 FINAL SINGLE POINT ENERGY -115.608255048015 Magnitude (Debye) : 1.60182 O 1.891721 1.890177 -2.152973 H 1.657151 1.838618 -3.085168 C 2.756822 0.851323 -1.811122 H 3.697419 0.852492 -2.412868 H 2.987716 1.098426 -0.771623 H 2.207871 -0.103983 -1.933619 Methanol-30water-NPT-pos-1_04889 FINAL SINGLE POINT ENERGY -115.608595635231 Magnitude (Debye) : 1.61113 O 1.891205 1.890021 -2.153464 H 1.674897 1.839958 -3.072511 C 2.756097 0.852270 -1.810858 H 3.684973 0.857899 -2.430892 H 2.994732 1.100305 -0.772006 H 2.231907 -0.106333 -1.935897 Methanol-30water-NPT-pos-1_04890 FINAL SINGLE POINT ENERGY -115.609024906994 Magnitude (Debye) : 1.63354 O 1.890263 1.890558 -2.153612 H 1.689837 1.839725 -3.070998 C 2.755916 0.853029 -1.810398 H 3.667563 0.862857 -2.444752 H 3.004530 1.095189 -0.772137 H 2.259724 -0.108942 -1.935141 Methanol-30water-NPT-pos-1_04891 FINAL SINGLE POINT ENERGY -115.609699981624 Magnitude (Debye) : 1.66584 O 1.888911 1.891755 -2.153246 H 1.701385 1.838118 -3.083012 C 2.756424 0.853768 -1.809730 H 3.647457 0.867548 -2.454634 H 3.016981 1.083593 -0.772455 H 2.288448 -0.113776 -1.931599 Methanol-30water-NPT-pos-1_04892 FINAL SINGLE POINT ENERGY -115.609828798499 Magnitude (Debye) : 1.70102 O 1.887093 1.893533 -2.152630 H 1.710574 1.835627 -3.103617 C 2.757638 0.854622 -1.808818 H 3.627983 0.872209 -2.461679 H 3.031804 1.066549 -0.773125 H 2.315367 -0.122405 -1.925642 Methanol-30water-NPT-pos-1_04893 FINAL SINGLE POINT ENERGY -115.609110388905 Magnitude (Debye) : 1.73135 O 1.884737 1.895765 -2.152233 H 1.719007 1.832894 -3.124128 C 2.759444 0.855617 -1.807627 H 3.612757 0.877071 -2.467572 H 3.048600 1.045494 -0.774047 H 2.338471 -0.135084 -1.917657 Methanol-30water-NPT-pos-1_04894 FINAL SINGLE POINT ENERGY -115.608312043266 Magnitude (Debye) : 1.75180 O 1.881819 1.898294 -2.152432 H 1.727847 1.830516 -3.136953 C 2.761662 0.856652 -1.806152 H 3.604596 0.882276 -2.473820 H 3.066880 1.022112 -0.774958 H 2.356696 -0.150336 -1.908034 Methanol-30water-NPT-pos-1_04895 FINAL SINGLE POINT ENERGY -115.608150775843 Magnitude (Debye) : 1.76180 O 1.878378 1.900951 -2.153362 H 1.737457 1.828906 -3.138150 C 2.764146 0.857528 -1.804453 H 3.604516 0.887807 -2.480960 H 3.086061 0.998171 -0.775613 H 2.369796 -0.165354 -1.897235 Methanol-30water-NPT-pos-1_04896 FINAL SINGLE POINT ENERGY -115.608459978064 Magnitude (Debye) : 1.76496 O 1.874518 1.903575 -2.154881 H 1.747449 1.828217 -3.128112 C 2.766852 0.858034 -1.802652 H 3.611394 0.893457 -2.488196 H 3.105467 0.975392 -0.775947 H 2.378013 -0.176960 -1.885872 Methanol-30water-NPT-pos-1_04897 FINAL SINGLE POINT ENERGY -115.608473496562 Magnitude (Debye) : 1.76769 O 1.870391 1.906027 -2.156587 H 1.756854 1.828302 -3.111499 C 2.769841 0.858021 -1.800905 H 3.622534 0.898874 -2.493762 H 3.124328 0.955342 -0.776130 H 2.381762 -0.182589 -1.874708 Methanol-30water-NPT-pos-1_04898 FINAL SINGLE POINT ENERGY -115.607856202550 Magnitude (Debye) : 1.77663 O 1.866188 1.908205 -2.157889 H 1.764404 1.828730 -3.096272 C 2.773221 0.857446 -1.799350 H 3.634736 0.903630 -2.495732 H 3.141829 0.939364 -0.776489 H 2.381415 -0.180949 -1.864589 Methanol-30water-NPT-pos-1_04899 FINAL SINGLE POINT ENERGY -115.607336896231 Magnitude (Debye) : 1.79551 O 1.862105 1.910045 -2.158206 H 1.768995 1.828984 -3.090639 C 2.777094 0.856394 -1.798078 H 3.645277 0.907318 -2.492779 H 3.157173 0.928507 -0.777334 H 2.377191 -0.172300 -1.856336 Methanol-30water-NPT-pos-1_04900 FINAL SINGLE POINT ENERGY -115.607517419243 Magnitude (Debye) : 1.82333 O 1.858305 1.911500 -2.157279 H 1.770209 1.828834 -3.098068 C 2.781503 0.855073 -1.797125 H 3.652541 0.909620 -2.484637 H 3.169658 0.923483 -0.778777 H 2.369121 -0.158396 -1.850630 Methanol-30water-NPT-pos-1_04901 FINAL SINGLE POINT ENERGY -115.607687568957 Magnitude (Debye) : 1.85505 O 1.854901 1.912522 -2.155334 H 1.768448 1.828573 -3.114660 C 2.786400 0.853774 -1.796472 H 3.656279 0.910355 -2.472242 H 3.178729 0.924611 -0.780628 H 2.357107 -0.142065 -1.847907 Methanol-30water-NPT-pos-1_04902 FINAL SINGLE POINT ENERGY -115.607209648499 Magnitude (Debye) : 1.88364 O 1.851967 1.913066 -2.152884 H 1.764556 1.828799 -3.132127 C 2.791612 0.852803 -1.796043 H 3.657582 0.909492 -2.457637 H 3.183991 0.931800 -0.782395 H 2.341128 -0.126407 -1.848291 Methanol-30water-NPT-pos-1_04903 FINAL SINGLE POINT ENERGY -115.606573070768 Magnitude (Debye) : 1.90256 O 1.849555 1.913109 -2.150416 H 1.759343 1.830021 -3.142701 C 2.796837 0.852397 -1.795720 H 3.658540 0.907121 -2.443591 H 3.185207 0.944552 -0.783412 H 2.321604 -0.113765 -1.851558 Methanol-30water-NPT-pos-1_04904 FINAL SINGLE POINT ENERGY -115.606576667715 Magnitude (Debye) : 1.90763 O 1.847706 1.912652 -2.148213 H 1.753359 1.832453 -3.141942 C 2.801674 0.852658 -1.795365 H 3.661501 0.903397 -2.432919 H 3.182272 0.962015 -0.783055 H 2.299742 -0.104940 -1.857160 Methanol-30water-NPT-pos-1_04905 FINAL SINGLE POINT ENERGY -115.607363407052 Magnitude (Debye) : 1.89816 O 1.846459 1.911728 -2.146309 H 1.746804 1.835974 -3.129503 C 2.805716 0.853550 -1.794879 H 3.668014 0.898458 -2.427582 H 3.175217 0.983051 -0.780982 H 2.277594 -0.099133 -1.864289 Methanol-30water-NPT-pos-1_04906 FINAL SINGLE POINT ENERGY -115.608251233524 Magnitude (Debye) : 1.87671 O 1.845853 1.910393 -2.144494 H 1.739489 1.840176 -3.109072 C 2.808663 0.854960 -1.794241 H 3.677923 0.892396 -2.427942 H 3.164226 1.006322 -0.777292 H 2.257706 -0.094634 -1.871995 Methanol-30water-NPT-pos-1_04907 FINAL SINGLE POINT ENERGY -115.608464647845 Magnitude (Debye) : 1.84822 O 1.845935 1.908728 -2.142357 H 1.730819 1.844462 -3.087698 C 2.810390 0.856762 -1.793513 H 3.689262 0.885299 -2.432688 H 3.149680 1.030370 -0.772533 H 2.242526 -0.089756 -1.879310 Methanol-30water-NPT-pos-1_04908 FINAL SINGLE POINT ENERGY -115.608204470739 Magnitude (Debye) : 1.81855 O 1.846754 1.906831 -2.139443 H 1.719967 1.848227 -3.073531 C 2.810934 0.858876 -1.792810 H 3.699079 0.877348 -2.439464 H 3.132200 1.053708 -0.767540 H 2.233859 -0.083540 -1.885373 Methanol-30water-NPT-pos-1_04909 FINAL SINGLE POINT ENERGY -115.608207016105 Magnitude (Debye) : 1.79283 O 1.848329 1.904805 -2.135522 H 1.706403 1.851116 -3.071487 C 2.810437 0.861286 -1.792249 H 3.704588 0.868890 -2.445766 H 3.112660 1.074922 -0.763171 H 2.232529 -0.076099 -1.889515 Methanol-30water-NPT-pos-1_04910 FINAL SINGLE POINT ENERGY -115.608310828153 Magnitude (Debye) : 1.77379 O 1.850607 1.902750 -2.130798 H 1.690535 1.853158 -3.079825 C 2.809077 0.864035 -1.791913 H 3.704059 0.860443 -2.449665 H 3.092176 1.092781 -0.760037 H 2.238249 -0.068637 -1.891301 Methanol-30water-NPT-pos-1_04911 FINAL SINGLE POINT ENERGY -115.607912324289 Magnitude (Debye) : 1.76070 O 1.853452 1.900761 -2.125812 H 1.673767 1.854597 -3.091572 C 2.807017 0.867201 -1.791822 H 3.697252 0.852662 -2.450204 H 3.072039 1.106331 -0.758324 H 2.249714 -0.063194 -1.890538 Methanol-30water-NPT-pos-1_04912 FINAL SINGLE POINT ENERGY -115.607224149473 Magnitude (Debye) : 1.74969 O 1.856669 1.898926 -2.121142 H 1.657884 1.855660 -3.099044 C 2.804357 0.870853 -1.791924 H 3.685481 0.846262 -2.447532 H 3.053622 1.114956 -0.757746 H 2.264934 -0.062095 -1.887240 Methanol-30water-NPT-pos-1_04913 FINAL SINGLE POINT ENERGY -115.606999923539 Magnitude (Debye) : 1.73564 O 1.860051 1.897327 -2.117190 H 1.644391 1.856447 -3.097120 C 2.801114 0.874994 -1.792093 H 3.671376 0.841932 -2.442811 H 3.038252 1.118390 -0.757639 H 2.281786 -0.067115 -1.881553 Methanol-30water-NPT-pos-1_04914 FINAL SINGLE POINT ENERGY -115.607601800056 Magnitude (Debye) : 1.71428 O 1.863407 1.896038 -2.114111 H 1.634102 1.856933 -3.084376 C 2.797219 0.879495 -1.792157 H 3.658311 0.840238 -2.437852 H 3.027070 1.116710 -0.757162 H 2.298594 -0.078603 -1.873695 Methanol-30water-NPT-pos-1_04915 FINAL SINGLE POINT ENERGY -115.608647177430 Magnitude (Debye) : 1.68398 O 1.866589 1.895120 -2.111801 H 1.626908 1.856976 -3.063175 C 2.792584 0.884083 -1.791941 H 3.649432 0.841562 -2.434450 H 3.020906 1.110281 -0.755571 H 2.314436 -0.095060 -1.863956 Methanol-30water-NPT-pos-1_04916 FINAL SINGLE POINT ENERGY -115.609377870825 Magnitude (Debye) : 1.64699 O 1.869516 1.894625 -2.109922 H 1.621673 1.856352 -3.039296 C 2.787208 0.888372 -1.791309 H 3.646544 0.846077 -2.433577 H 3.020175 1.099705 -0.752489 H 2.329019 -0.113487 -1.852761 Methanol-30water-NPT-pos-1_04917 FINAL SINGLE POINT ENERGY -115.609454709145 Magnitude (Debye) : 1.60954 O 1.872168 1.894599 -2.107999 H 1.616476 1.854786 -3.020523 C 2.781271 0.891949 -1.790203 H 3.649416 0.853764 -2.434867 H 3.024832 1.085769 -0.748099 H 2.342312 -0.130316 -1.840743 Methanol-30water-NPT-pos-1_04918 FINAL SINGLE POINT ENERGY -115.609342337385 Magnitude (Debye) : 1.57978 O 1.874548 1.895086 -2.105634 H 1.609534 1.852045 -3.013274 C 2.775144 0.894461 -1.788637 H 3.655998 0.864395 -2.436789 H 3.034369 1.069421 -0.743153 H 2.354196 -0.142429 -1.828742 Methanol-30water-NPT-pos-1_04919 FINAL SINGLE POINT ENERGY -115.609196908641 Magnitude (Debye) : 1.56419 O 1.876597 1.896117 -2.102760 H 1.600516 1.848073 -3.018588 C 2.769313 0.895682 -1.786659 H 3.663371 0.877506 -2.437347 H 3.047871 1.051753 -0.738769 H 2.364270 -0.147888 -1.817726 Methanol-30water-NPT-pos-1_04920 FINAL SINGLE POINT ENERGY -115.608575150578 Magnitude (Debye) : 1.56460 O 1.878168 1.897706 -2.099681 H 1.590950 1.843072 -3.031487 C 2.764279 0.895543 -1.784322 H 3.668807 0.892384 -2.434856 H 3.064136 1.033958 -0.736091 H 2.371810 -0.146322 -1.808682 Methanol-30water-NPT-pos-1_04921 FINAL SINGLE POINT ENERGY -115.607552683033 Magnitude (Debye) : 1.57810 O 1.879081 1.899836 -2.096840 H 1.583243 1.837435 -3.044497 C 2.760459 0.894139 -1.781662 H 3.670484 0.908122 -2.428463 H 3.081835 1.017234 -0.735917 H 2.375805 -0.139003 -1.802497 Methanol-30water-NPT-pos-1_04922 FINAL SINGLE POINT ENERGY -115.606839372331 Magnitude (Debye) : 1.59945 O 1.879194 1.902465 -2.094587 H 1.579439 1.831613 -3.051419 C 2.758129 0.891719 -1.778698 H 3.667842 0.923704 -2.418370 H 3.099664 1.002671 -0.738430 H 2.375091 -0.128590 -1.799867 Methanol-30water-NPT-pos-1_04923 FINAL SINGLE POINT ENERGY -115.607001825130 Magnitude (Debye) : 1.62365 O 1.878446 1.905532 -2.093066 H 1.580539 1.825991 -3.049110 C 2.757388 0.888624 -1.775434 H 3.661638 0.938117 -2.405843 H 3.116460 0.991128 -0.743089 H 2.368590 -0.118444 -1.801237 Methanol-30water-NPT-pos-1_04924 FINAL SINGLE POINT ENERGY -115.607959611565 Magnitude (Debye) : 1.64734 O 1.876872 1.908962 -2.092197 H 1.586315 1.820793 -3.037856 C 2.758138 0.885194 -1.771864 H 3.653764 0.950445 -2.393026 H 3.131255 0.983138 -0.748707 H 2.355697 -0.111495 -1.806752 Methanol-30water-NPT-pos-1_04925 FINAL SINGLE POINT ENERGY -115.609007373534 Magnitude (Debye) : 1.66931 O 1.874606 1.912674 -2.091686 H 1.595353 1.815999 -3.021260 C 2.760095 0.881672 -1.767993 H 3.646758 0.959940 -2.382525 H 3.143291 0.978843 -0.753686 H 2.336724 -0.109011 -1.816220 Methanol-30water-NPT-pos-1_04926 FINAL SINGLE POINT ENERGY -115.609475111517 Magnitude (Debye) : 1.69019 O 1.871867 1.916589 -2.091085 H 1.605354 1.811309 -3.005573 C 2.762845 0.878150 -1.763861 H 3.642973 0.966029 -2.376738 H 3.152000 0.978002 -0.756402 H 2.313154 -0.110035 -1.829076 Methanol-30water-NPT-pos-1_04927 FINAL SINGLE POINT ENERGY -115.609442675511 Magnitude (Debye) : 1.71148 O 1.868910 1.920639 -2.089922 H 1.613894 1.806275 -2.997622 C 2.765962 0.874612 -1.759580 H 3.643613 0.968263 -2.377058 H 3.156972 0.980045 -0.755650 H 2.287467 -0.111923 -1.844386 Methanol-30water-NPT-pos-1_04928 FINAL SINGLE POINT ENERGY -115.609340068663 Magnitude (Debye) : 1.73455 O 1.865952 1.924742 -2.087946 H 1.619562 1.800698 -3.001151 C 2.769118 0.871027 -1.755345 H 3.648121 0.966274 -2.383320 H 3.157911 0.984177 -0.751027 H 2.262573 -0.111607 -1.860932 Methanol-30water-NPT-pos-1_04929 FINAL SINGLE POINT ENERGY -115.608915410273 Magnitude (Debye) : 1.76015 O 1.863117 1.928786 -2.085283 H 1.622636 1.795053 -3.014171 C 2.772127 0.867422 -1.751403 H 3.654404 0.959812 -2.393858 H 3.154626 0.989479 -0.743087 H 2.241144 -0.106757 -1.877366 Methanol-30water-NPT-pos-1_04930 FINAL SINGLE POINT ENERGY -115.607871137991 Magnitude (Debye) : 1.78822 O 1.860446 1.932630 -2.082348 H 1.624552 1.790444 -3.030309 C 2.774913 0.863911 -1.747991 H 3.659712 0.948865 -2.406113 H 3.147072 0.995008 -0.733191 H 2.225085 -0.096467 -1.892404 Methanol-30water-NPT-pos-1_04931 FINAL SINGLE POINT ENERGY -115.606666795317 Magnitude (Debye) : 1.81773 O 1.857960 1.936128 -2.079597 H 1.626813 1.788112 -3.042563 C 2.777449 0.860684 -1.745279 H 3.661641 0.933778 -2.417437 H 3.135438 0.999885 -0.723094 H 2.215213 -0.081474 -1.904990 Methanol-30water-NPT-pos-1_04932 FINAL SINGLE POINT ENERGY -115.606055545866 Magnitude (Debye) : 1.84676 O 1.855693 1.939169 -2.077350 H 1.630276 1.788967 -3.046100 C 2.779710 0.857988 -1.743350 H 3.658833 0.915298 -2.425749 H 3.120231 1.003398 -0.714456 H 2.211131 -0.064067 -1.914434 Methanol-30water-NPT-pos-1_04933 FINAL SINGLE POINT ENERGY -115.606287156666 Magnitude (Debye) : 1.87256 O 1.853707 1.941686 -2.075724 H 1.634954 1.793352 -3.039380 C 2.781644 0.856091 -1.742194 H 3.651294 0.894533 -2.429931 H 3.102308 1.005068 -0.708402 H 2.211313 -0.047706 -1.920455 Methanol-30water-NPT-pos-1_04934 FINAL SINGLE POINT ENERGY -115.606891034658 Magnitude (Debye) : 1.89176 O 1.852095 1.943668 -2.074612 H 1.640061 1.800983 -3.024407 C 2.783144 0.855235 -1.741731 H 3.640412 0.872827 -2.429999 H 3.082829 1.004691 -0.705263 H 2.213515 -0.036244 -1.923109 Methanol-30water-NPT-pos-1_04935 FINAL SINGLE POINT ENERGY -115.607221561018 Magnitude (Debye) : 1.90089 O 1.850973 1.945145 -2.073709 H 1.644163 1.811034 -3.006479 C 2.784015 0.855559 -1.741847 H 3.628713 0.851588 -2.427042 H 3.063149 1.002327 -0.704513 H 2.215542 -0.032752 -1.922584 Methanol-30water-NPT-pos-1_04936 FINAL SINGLE POINT ENERGY -115.607195411600 Magnitude (Debye) : 1.89736 O 1.850473 1.946181 -2.072596 H 1.645523 1.822408 -2.992881 C 2.783968 0.857028 -1.742435 H 3.619281 0.832091 -2.422848 H 3.044669 0.998249 -0.704959 H 2.216128 -0.038298 -1.918961 Methanol-30water-NPT-pos-1_04937 FINAL SINGLE POINT ENERGY -115.607372414240 Magnitude (Debye) : 1.88050 O 1.850695 1.946831 -2.070938 H 1.642828 1.834246 -2.989696 C 2.782670 0.859418 -1.743439 H 3.614828 0.815344 -2.419198 H 3.028666 0.992880 -0.705176 H 2.215381 -0.051431 -1.912131 Methanol-30water-NPT-pos-1_04938 FINAL SINGLE POINT ENERGY -115.607832137825 Magnitude (Debye) : 1.85221 O 1.851654 1.947117 -2.068721 H 1.636058 1.846365 -2.997953 C 2.779868 0.862364 -1.744866 H 3.616673 0.802067 -2.417031 H 3.016144 0.986719 -0.704091 H 2.214479 -0.068771 -1.901968 Methanol-30water-NPT-pos-1_04939 FINAL SINGLE POINT ENERGY -115.607906530816 Magnitude (Debye) : 1.81649 O 1.853251 1.947025 -2.066291 H 1.626685 1.859133 -3.012865 C 2.775493 0.865458 -1.746753 H 3.624172 0.792785 -2.415975 H 3.007732 0.980303 -0.701484 H 2.214917 -0.086259 -1.888588 Methanol-30water-NPT-pos-1_04940 FINAL SINGLE POINT ENERGY -115.607423920223 Magnitude (Debye) : 1.77787 O 1.855317 1.946540 -2.064138 H 1.616921 1.872918 -3.027095 C 2.769689 0.868327 -1.749114 H 3.634999 0.787898 -2.414590 H 3.003662 0.974191 -0.698146 H 2.217823 -0.100337 -1.872511 Methanol-30water-NPT-pos-1_04941 FINAL SINGLE POINT ENERGY -115.607076819623 Magnitude (Debye) : 1.74005 O 1.857661 1.945679 -2.062665 H 1.608780 1.887695 -3.034499 C 2.762769 0.870680 -1.751893 H 3.646069 0.787670 -2.411132 H 3.003811 0.968985 -0.695577 H 2.223579 -0.108690 -1.854664 Methanol-30water-NPT-pos-1_04942 FINAL SINGLE POINT ENERGY -115.607524985077 Magnitude (Debye) : 1.70516 O 1.860113 1.944501 -2.062069 H 1.603526 1.903029 -3.032012 C 2.755138 0.872345 -1.754949 H 3.654523 0.792146 -2.404305 H 3.007783 0.965333 -0.695409 H 2.231707 -0.110607 -1.836270 Methanol-30water-NPT-pos-1_04943 FINAL SINGLE POINT ENERGY -115.608689112522 Magnitude (Debye) : 1.67393 O 1.862533 1.943106 -2.062316 H 1.601478 1.918244 -3.020103 C 2.747227 0.873269 -1.758083 H 3.658423 0.801090 -2.393738 H 3.015000 0.963886 -0.698813 H 2.240928 -0.107058 -1.818684 Methanol-30water-NPT-pos-1_04944 FINAL SINGLE POINT ENERGY -115.609740560778 Magnitude (Debye) : 1.64625 O 1.864835 1.941621 -2.063162 H 1.601985 1.932633 -3.002613 C 2.739448 0.873530 -1.761074 H 3.657119 0.813950 -2.380149 H 3.024783 0.965228 -0.706106 H 2.249367 -0.100516 -1.803212 Methanol-30water-NPT-pos-1_04945 FINAL SINGLE POINT ENERGY -115.609993829998 Magnitude (Debye) : 1.62210 O 1.866982 1.940190 -2.064202 H 1.603592 1.945666 -2.985987 C 2.732145 0.873298 -1.763719 H 3.651340 0.829876 -2.365292 H 3.036419 0.969776 -0.716632 H 2.254946 -0.094373 -1.790928 Methanol-30water-NPT-pos-1_04946 FINAL SINGLE POINT ENERGY -115.609597093122 Magnitude (Debye) : 1.60183 O 1.868960 1.938961 -2.065011 H 1.604611 1.957089 -2.977201 C 2.725566 0.872771 -1.765862 H 3.642993 0.847777 -2.351698 H 3.049199 0.977705 -0.728914 H 2.255962 -0.091860 -1.782548 Methanol-30water-NPT-pos-1_04947 FINAL SINGLE POINT ENERGY -115.609210064530 Magnitude (Debye) : 1.58595 O 1.870716 1.938068 -2.065358 H 1.604165 1.966815 -2.980247 C 2.719830 0.872075 -1.767405 H 3.634601 0.866401 -2.342190 H 3.062413 0.988874 -0.741060 H 2.251725 -0.094741 -1.778379 Methanol-30water-NPT-pos-1_04948 FINAL SINGLE POINT ENERGY -115.608758344374 Magnitude (Debye) : 1.57482 O 1.872106 1.937634 -2.065353 H 1.602954 1.974663 -2.993594 C 2.714959 0.871201 -1.768315 H 3.628368 0.884437 -2.339164 H 3.075322 1.002799 -0.751320 H 2.242887 -0.102489 -1.778355 Methanol-30water-NPT-pos-1_04949 FINAL SINGLE POINT ENERGY -115.607903210410 Magnitude (Debye) : 1.56858 O 1.872918 1.937754 -2.065367 H 1.602847 1.980230 -3.011388 C 2.710949 0.870032 -1.768624 H 3.625192 0.900583 -2.343872 H 3.087136 1.018652 -0.758610 H 2.231237 -0.112576 -1.782112 Methanol-30water-NPT-pos-1_04950 FINAL SINGLE POINT ENERGY -115.606848015668 Magnitude (Debye) : 1.56748 O 1.872953 1.938484 -2.065805 H 1.605741 1.983049 -3.027014 C 2.707852 0.868437 -1.768423 H 3.624211 0.913594 -2.356033 H 3.097043 1.035313 -0.762802 H 2.219062 -0.121623 -1.789051 Methanol-30water-NPT-pos-1_04951 FINAL SINGLE POINT ENERGY -115.606285460652 Magnitude (Debye) : 1.57234 O 1.872084 1.939831 -2.066938 H 1.612726 1.982819 -3.035808 C 2.705781 0.866355 -1.767846 H 3.623210 0.922362 -2.374002 H 3.104293 1.051465 -0.764637 H 2.208478 -0.126652 -1.798399 Methanol-30water-NPT-pos-1_04952 FINAL SINGLE POINT ENERGY -115.606648578269 Magnitude (Debye) : 1.58472 O 1.870282 1.941750 -2.068842 H 1.623812 1.979548 -3.036147 C 2.704866 0.863846 -1.767046 H 3.619596 0.926023 -2.395355 H 3.108346 1.065743 -0.765352 H 2.200947 -0.125915 -1.809272 Methanol-30water-NPT-pos-1_04953 FINAL SINGLE POINT ENERGY -115.607730982797 Magnitude (Debye) : 1.60665 O 1.867611 1.944156 -2.071394 H 1.638028 1.973584 -3.029575 C 2.705195 0.861086 -1.766179 H 3.611348 0.924086 -2.417572 H 3.109016 1.076899 -0.766175 H 2.197032 -0.119276 -1.820756 Methanol-30water-NPT-pos-1_04954 FINAL SINGLE POINT ENERGY -115.608833792497 Magnitude (Debye) : 1.63965 O 1.864225 1.946943 -2.074300 H 1.653678 1.965558 -3.020463 C 2.706784 0.858350 -1.765401 H 3.597620 0.916520 -2.438577 H 3.106582 1.083972 -0.767903 H 2.196329 -0.108230 -1.831982 Methanol-30water-NPT-pos-1_04955 FINAL SINGLE POINT ENERGY -115.609432753773 Magnitude (Debye) : 1.68322 O 1.860328 1.950000 -2.077180 H 1.668815 1.956224 -3.014841 C 2.709560 0.855971 -1.764864 H 3.578970 0.903772 -2.457097 H 3.101821 1.086409 -0.770643 H 2.197573 -0.095600 -1.842193 Methanol-30water-NPT-pos-1_04956 FINAL SINGLE POINT ENERGY -115.609591338473 Magnitude (Debye) : 1.73370 O 1.856131 1.953223 -2.079724 H 1.681912 1.946287 -3.017843 C 2.713346 0.854272 -1.764704 H 3.557295 0.886714 -2.472843 H 3.095933 1.084130 -0.773784 H 2.198968 -0.084812 -1.850765 Methanol-30water-NPT-pos-1_04957 FINAL SINGLE POINT ENERGY -115.609436743651 Magnitude (Debye) : 1.78471 O 1.851794 1.956507 -2.081873 H 1.692417 1.936357 -3.030624 C 2.717844 0.853487 -1.765029 H 3.535494 0.866521 -2.486468 H 3.090362 1.077503 -0.776210 H 2.198772 -0.078773 -1.857159 Methanol-30water-NPT-pos-1_04958 FINAL SINGLE POINT ENERGY -115.608783194318 Magnitude (Debye) : 1.82926 O 1.847421 1.959733 -2.083865 H 1.700699 1.927041 -3.049474 C 2.722638 0.853678 -1.765905 H 3.516818 0.844497 -2.499226 H 3.086527 1.067220 -0.776741 H 2.195983 -0.078706 -1.860845 Methanol-30water-NPT-pos-1_04959 FINAL SINGLE POINT ENERGY -115.607716732279 Magnitude (Debye) : 1.86226 O 1.843086 1.962754 -2.086074 H 1.707422 1.919027 -3.068152 C 2.727251 0.854722 -1.767365 H 3.503965 0.821901 -2.512306 H 3.085532 1.054122 -0.774716 H 2.190716 -0.083654 -1.861276 Methanol-30water-NPT-pos-1_04960 FINAL SINGLE POINT ENERGY -115.606775536554 Magnitude (Debye) : 1.88195 O 1.838870 1.965411 -2.088817 H 1.713009 1.913011 -3.081055 C 2.731257 0.856362 -1.769411 H 3.498209 0.799871 -2.526052 H 3.087961 1.039064 -0.770467 H 2.184047 -0.090981 -1.857991 Methanol-30water-NPT-pos-1_04961 FINAL SINGLE POINT ENERGY -115.606384946557 Magnitude (Debye) : 1.88973 O 1.834870 1.967544 -2.092230 H 1.717483 1.909564 -3.085102 C 2.734370 0.858296 -1.772034 H 3.499049 0.779444 -2.539549 H 3.093822 1.022874 -0.765405 H 2.177465 -0.097489 -1.850779 Methanol-30water-NPT-pos-1_04962 FINAL SINGLE POINT ENERGY -115.606581480750 Magnitude (Debye) : 1.88894 O 1.831193 1.969021 -2.096250 H 1.720532 1.909036 -3.080344 C 2.736474 0.860245 -1.775210 H 3.504581 0.761600 -2.550914 H 3.102665 1.006415 -0.761645 H 2.172305 -0.100473 -1.839796 Methanol-30water-NPT-pos-1_04963 FINAL SINGLE POINT ENERGY -115.607015237460 Magnitude (Debye) : 1.88347 O 1.827957 1.969755 -2.100620 H 1.721646 1.911516 -3.069907 C 2.737596 0.862003 -1.778900 H 3.512320 0.747228 -2.558088 H 3.113813 0.990666 -0.761325 H 2.169373 -0.098383 -1.825587 Methanol-30water-NPT-pos-1_04964 FINAL SINGLE POINT ENERGY -115.607341561083 Magnitude (Debye) : 1.87647 O 1.825283 1.969711 -2.104952 H 1.720236 1.916862 -3.059345 C 2.737859 0.863464 -1.783053 H 3.519997 0.737024 -2.559622 H 3.126592 0.976751 -0.765952 H 2.168762 -0.091113 -1.809025 Methanol-30water-NPT-pos-1_04965 FINAL SINGLE POINT ENERGY -115.607606585243 Magnitude (Debye) : 1.86929 O 1.823277 1.968902 -2.108835 H 1.715821 1.924822 -3.054820 C 2.737429 0.864633 -1.787612 H 3.526081 0.731373 -2.555186 H 3.140502 0.965908 -0.775969 H 2.169833 -0.080000 -1.791180 Methanol-30water-NPT-pos-1_04966 FINAL SINGLE POINT ENERGY -115.607931802377 Magnitude (Debye) : 1.86116 O 1.822003 1.967370 -2.112027 H 1.708308 1.935189 -3.060013 C 2.736470 0.865617 -1.792517 H 3.530014 0.730280 -2.545740 H 3.155277 0.959390 -0.790632 H 2.171350 -0.067538 -1.773167 Methanol-30water-NPT-pos-1_04967 FINAL SINGLE POINT ENERGY -115.607979195483 Magnitude (Debye) : 1.84971 O 1.821455 1.965170 -2.114592 H 1.698237 1.947827 -3.073721 C 2.735095 0.866579 -1.797700 H 3.532216 0.733340 -2.533438 H 3.170845 0.958344 -0.808190 H 2.171841 -0.056747 -1.755988 Methanol-30water-NPT-pos-1_04968 FINAL SINGLE POINT ENERGY -115.607430629766 Magnitude (Debye) : 1.83217 O 1.821552 1.962368 -2.116848 H 1.686708 1.962474 -3.090641 C 2.733335 0.867676 -1.803071 H 3.533856 0.739790 -2.521269 H 3.187165 0.963661 -0.826370 H 2.170158 -0.050224 -1.740427 Methanol-30water-NPT-pos-1_04969 FINAL SINGLE POINT ENERGY -115.606628749555 Magnitude (Debye) : 1.80660 O 1.822165 1.959050 -2.119161 H 1.675016 1.978585 -3.104484 C 2.731144 0.868979 -1.808505 H 3.536337 0.748624 -2.512400 H 3.203987 0.975820 -0.843067 H 2.166072 -0.049187 -1.727054 Methanol-30water-NPT-pos-1_04970 FINAL SINGLE POINT ENERGY -115.606274095093 Magnitude (Debye) : 1.77275 O 1.823145 1.955317 -2.121792 H 1.664270 1.995365 -3.110655 C 2.728463 0.870442 -1.813850 H 3.540542 0.758774 -2.509333 H 3.220622 0.994767 -0.857023 H 2.160510 -0.053061 -1.716290 Methanol-30water-NPT-pos-1_04971 FINAL SINGLE POINT ENERGY -115.606632023723 Magnitude (Debye) : 1.73221 O 1.824353 1.951274 -2.124824 H 1.655169 2.011944 -3.107399 C 2.725316 0.871931 -1.818960 H 3.546160 0.769270 -2.513170 H 3.235867 1.019845 -0.868175 H 2.155275 -0.059857 -1.708448 Methanol-30water-NPT-pos-1_04972 FINAL SINGLE POINT ENERGY -115.607338678502 Magnitude (Debye) : 1.68812 O 1.825671 1.947030 -2.128161 H 1.647893 2.027585 -3.095993 C 2.721874 0.873293 -1.823734 H 3.551556 0.779326 -2.523406 H 3.248188 1.049819 -0.877514 H 2.152416 -0.067065 -1.703716 Methanol-30water-NPT-pos-1_04973 FINAL SINGLE POINT ENERGY -115.607812126785 Magnitude (Debye) : 1.64487 O 1.827020 1.942691 -2.131557 H 1.642076 2.041884 -3.080458 C 2.718449 0.874429 -1.828145 H 3.554336 0.788311 -2.538352 H 3.256100 1.083001 -0.886542 H 2.153605 -0.072538 -1.702104 Methanol-30water-NPT-pos-1_04974 FINAL SINGLE POINT ENERGY -115.607842324242 Magnitude (Debye) : 1.60750 O 1.828345 1.938357 -2.134679 H 1.636891 2.054851 -3.066618 C 2.715419 0.875329 -1.832239 H 3.552218 0.795712 -2.555850 H 3.258583 1.117437 -0.896644 H 2.159729 -0.075077 -1.703391 Methanol-30water-NPT-pos-1_04975 FINAL SINGLE POINT ENERGY -115.607723332873 Magnitude (Debye) : 1.58056 O 1.829592 1.934125 -2.137234 H 1.631427 2.066734 -3.059997 C 2.713148 0.876078 -1.836120 H 3.543772 0.801110 -2.573935 H 3.255385 1.151143 -0.908593 H 2.170717 -0.074685 -1.707102 Methanol-30water-NPT-pos-1_04976 FINAL SINGLE POINT ENERGY -115.607621217047 Magnitude (Debye) : 1.56651 O 1.830655 1.930111 -2.139135 H 1.625301 2.077555 -3.062992 C 2.711916 0.876835 -1.839933 H 3.528813 0.804192 -2.591265 H 3.247155 1.182317 -0.922299 H 2.185575 -0.072551 -1.712519 Methanol-30water-NPT-pos-1_04977 FINAL SINGLE POINT ENERGY -115.607187503037 Magnitude (Debye) : 1.56450 O 1.831357 1.926461 -2.140574 H 1.619022 2.086695 -3.073524 C 2.711876 0.877790 -1.843827 H 3.508479 0.804779 -2.607342 H 3.235395 1.209514 -0.936781 H 2.202611 -0.070706 -1.718743 Methanol-30water-NPT-pos-1_04978 FINAL SINGLE POINT ENERGY -115.606163835931 Magnitude (Debye) : 1.57081 O 1.831468 1.923332 -2.141916 H 1.613696 2.092999 -3.086580 C 2.713022 0.879105 -1.847928 H 3.485050 0.802838 -2.622544 H 3.222247 1.231740 -0.950377 H 2.219862 -0.071360 -1.724814 Methanol-30water-NPT-pos-1_04979 FINAL SINGLE POINT ENERGY -115.605000644007 Magnitude (Debye) : 1.58051 O 1.830766 1.920847 -2.143520 H 1.610392 2.095301 -3.097029 C 2.715198 0.880850 -1.852304 H 3.461520 0.798489 -2.637924 H 3.210131 1.248429 -0.961173 H 2.235631 -0.075986 -1.729874 Methanol-30water-NPT-pos-1_04980 FINAL SINGLE POINT ENERGY -115.604421371295 Magnitude (Debye) : 1.58946 O 1.829084 1.919065 -2.145608 H 1.609683 2.092906 -3.101603 C 2.718140 0.882965 -1.856958 H 3.440905 0.791998 -2.654718 H 3.201278 1.259303 -0.967619 H 2.248928 -0.084564 -1.733321 Methanol-30water-NPT-pos-1_04981 FINAL SINGLE POINT ENERGY -115.604729740831 Magnitude (Debye) : 1.59567 O 1.826350 1.917969 -2.148227 H 1.611493 2.085825 -3.099661 C 2.721572 0.885278 -1.861843 H 3.425449 0.783793 -2.673627 H 3.197293 1.264192 -0.969141 H 2.259579 -0.095450 -1.734892 Methanol-30water-NPT-pos-1_04982 FINAL SINGLE POINT ENERGY -115.605577604434 Magnitude (Debye) : 1.59994 O 1.822595 1.917469 -2.151244 H 1.615135 2.074793 -3.093244 C 2.725296 0.887567 -1.866903 H 3.416048 0.774487 -2.694204 H 3.198906 1.262920 -0.966475 H 2.267994 -0.105962 -1.734653 Methanol-30water-NPT-pos-1_04983 FINAL SINGLE POINT ENERGY -115.606377434318 Magnitude (Debye) : 1.60566 O 1.817953 1.917427 -2.154389 H 1.619471 2.061089 -3.086609 C 2.729238 0.889628 -1.872105 H 3.412213 0.764875 -2.714766 H 3.205982 1.255380 -0.961538 H 2.274776 -0.113312 -1.732926 Methanol-30water-NPT-pos-1_04984 FINAL SINGLE POINT ENERGY -115.606983403267 Magnitude (Debye) : 1.61749 O 1.812626 1.917688 -2.157334 H 1.623264 2.046153 -3.084859 C 2.733424 0.891320 -1.877442 H 3.412546 0.755857 -2.732932 H 3.217765 1.241735 -0.956873 H 2.280398 -0.115415 -1.730176 Methanol-30water-NPT-pos-1_04985 FINAL SINGLE POINT ENERGY -115.607647264290 Magnitude (Debye) : 1.63900 O 1.806830 1.918113 -2.159850 H 1.625700 2.031084 -3.091498 C 2.737917 0.892581 -1.882921 H 3.415394 0.748309 -2.746439 H 3.233187 1.222617 -0.954951 H 2.284993 -0.111386 -1.726918 Methanol-30water-NPT-pos-1_04986 FINAL SINGLE POINT ENERGY -115.608342622506 Magnitude (Debye) : 1.67074 O 1.800744 1.918598 -2.161935 H 1.626757 2.016339 -3.106210 C 2.742755 0.893429 -1.888542 H 3.419383 0.742938 -2.753846 H 3.251157 1.199217 -0.957571 H 2.288274 -0.101713 -1.723619 Methanol-30water-NPT-pos-1_04987 FINAL SINGLE POINT ENERGY -115.608654916360 Magnitude (Debye) : 1.70994 O 1.794497 1.919064 -2.163814 H 1.627060 2.001894 -3.124937 C 2.747909 0.893948 -1.894284 H 3.423712 0.740170 -2.754933 H 3.270763 1.173225 -0.965486 H 2.289570 -0.088157 -1.720645 Methanol-30water-NPT-pos-1_04988 FINAL SINGLE POINT ENERGY -115.608421938815 Magnitude (Debye) : 1.75166 O 1.788194 1.919435 -2.165786 H 1.627363 1.987654 -3.142174 C 2.753261 0.894271 -1.900098 H 3.428266 0.740094 -2.750832 H 3.291382 1.146673 -0.978285 H 2.287992 -0.073337 -1.718251 Methanol-30water-NPT-pos-1_04989 FINAL SINGLE POINT ENERGY -115.607909282892 Magnitude (Debye) : 1.79050 O 1.781939 1.919631 -2.168087 H 1.628136 1.973723 -3.153413 C 2.758600 0.894537 -1.905903 H 3.433547 0.742443 -2.743865 H 3.312676 1.121703 -0.994526 H 2.282760 -0.060023 -1.716637 Methanol-30water-NPT-pos-1_04990 FINAL SINGLE POINT ENERGY -115.607495410516 Magnitude (Debye) : 1.82204 O 1.775855 1.919571 -2.170805 H 1.629418 1.960452 -3.156448 C 2.763649 0.894840 -1.911599 H 3.440394 0.746672 -2.737077 H 3.334455 1.100298 -1.012126 H 2.273624 -0.050263 -1.716062 Methanol-30water-NPT-pos-1_04991 FINAL SINGLE POINT ENERGY -115.607309631601 Magnitude (Debye) : 1.84391 O 1.770087 1.919188 -2.173869 H 1.630868 1.948348 -3.151776 C 2.768113 0.895192 -1.917083 H 3.449487 0.752107 -2.733437 H 3.356437 1.084043 -1.028949 H 2.261224 -0.044731 -1.716938 Methanol-30water-NPT-pos-1_04992 FINAL SINGLE POINT ENERGY -115.607132871153 Magnitude (Debye) : 1.85615 O 1.764797 1.918436 -2.177063 H 1.631854 1.937956 -3.142490 C 2.771764 0.895522 -1.922288 H 3.460741 0.758145 -2.734896 H 3.377978 1.073949 -1.043433 H 2.247136 -0.042681 -1.719817 Methanol-30water-NPT-pos-1_04993 FINAL SINGLE POINT ENERGY -115.606711585967 Magnitude (Debye) : 1.86093 O 1.760156 1.917292 -2.180068 H 1.631581 1.929748 -3.133561 C 2.774512 0.895714 -1.927207 H 3.472937 0.764396 -2.741772 H 3.397921 1.070404 -1.054986 H 2.233548 -0.042491 -1.725250 Methanol-30water-NPT-pos-1_04994 FINAL SINGLE POINT ENERGY -115.606155021220 Magnitude (Debye) : 1.86158 O 1.756309 1.915757 -2.182569 H 1.629310 1.924035 -3.130102 C 2.776415 0.895666 -1.931904 H 3.483903 0.770694 -2.752823 H 3.414681 1.073234 -1.063980 H 2.222719 -0.042455 -1.733588 Methanol-30water-NPT-pos-1_04995 FINAL SINGLE POINT ENERGY -115.605817200925 Magnitude (Debye) : 1.86132 O 1.753350 1.913847 -2.184406 H 1.624670 1.920929 -3.134816 C 2.777630 0.895339 -1.936486 H 3.491172 0.777007 -2.765931 H 3.426549 1.081833 -1.071383 H 2.216471 -0.041428 -1.744833 Methanol-30water-NPT-pos-1_04996 FINAL SINGLE POINT ENERGY -115.605752523989 Magnitude (Debye) : 1.86225 O 1.751296 1.911583 -2.185674 H 1.617854 1.920356 -3.146336 C 2.778328 0.894777 -1.941068 H 3.492731 0.783325 -2.778940 H 3.432092 1.095304 -1.078253 H 2.215843 -0.039185 -1.758580 Methanol-30water-NPT-pos-1_04997 FINAL SINGLE POINT ENERGY -115.605835048713 Magnitude (Debye) : 1.86456 O 1.750088 1.908990 -2.186659 H 1.609527 1.922098 -3.160100 C 2.778635 0.894107 -1.945756 H 3.487552 0.789601 -2.790294 H 3.430498 1.112599 -1.085325 H 2.220946 -0.036501 -1.774037 Methanol-30water-NPT-pos-1_04998 FINAL SINGLE POINT ENERGY -115.606103338218 Magnitude (Debye) : 1.86645 O 1.749617 1.906093 -2.187683 H 1.600523 1.925823 -3.170854 C 2.778598 0.893517 -1.950624 H 3.475851 0.795741 -2.799416 H 3.421767 1.132636 -1.092765 H 2.231016 -0.034970 -1.790137 Methanol-30water-NPT-pos-1_04999 FINAL SINGLE POINT ENERGY -115.606709819048 Magnitude (Debye) : 1.86474 O 1.749745 1.902925 -2.188981 H 1.591575 1.931134 -3.174757 C 2.778179 0.893219 -1.955709 H 3.459092 0.801626 -2.806818 H 3.406756 1.154388 -1.100131 H 2.244689 -0.036565 -1.805686 Methanol-30water-NPT-pos-1_05000 FINAL SINGLE POINT ENERGY -115.607642383408 Magnitude (Debye) : 1.85588 O 1.750336 1.899524 -2.190646 H 1.583145 1.937640 -3.170386 C 2.777262 0.893395 -1.961009 H 3.439746 0.807138 -2.813955 H 3.387035 1.176932 -1.106519 H 2.260439 -0.042943 -1.819560 Methanol-30water-NPT-pos-1_05001 FINAL SINGLE POINT ENERGY -115.608616914005 Magnitude (Debye) : 1.83717 O 1.751264 1.895941 -2.192613 H 1.575326 1.945026 -3.159015 C 2.775689 0.894132 -1.966486 H 3.420772 0.812202 -2.822728 H 3.364598 1.199427 -1.110885 H 2.277067 -0.054687 -1.830883 Methanol-30water-NPT-pos-1_05002 FINAL SINGLE POINT ENERGY -115.609220161167 Magnitude (Debye) : 1.80794 O 1.752427 1.892227 -2.194679 H 1.567786 1.953133 -3.144420 C 2.773321 0.895395 -1.972095 H 3.404866 0.816821 -2.834650 H 3.341489 1.221026 -1.112474 H 2.293984 -0.070846 -1.839143 Methanol-30water-NPT-pos-1_05003 FINAL SINGLE POINT ENERGY -115.609238340480 Magnitude (Debye) : 1.77036 O 1.753743 1.888434 -2.196558 H 1.559835 1.961974 -3.131913 C 2.770120 0.897042 -1.977814 H 3.393714 0.821092 -2.849957 H 3.319444 1.240765 -1.111219 H 2.311125 -0.089089 -1.844215 Methanol-30water-NPT-pos-1_05004 FINAL SINGLE POINT ENERGY -115.608795223349 Magnitude (Debye) : 1.72922 O 1.755129 1.884613 -2.198010 H 1.550771 1.971627 -3.126228 C 2.766194 0.898877 -1.983664 H 3.387656 0.825196 -2.867210 H 3.299706 1.257532 -1.107891 H 2.328611 -0.106405 -1.846288 Methanol-30water-NPT-pos-1_05005 FINAL SINGLE POINT ENERGY -115.608065635703 Magnitude (Debye) : 1.69047 O 1.756455 1.880827 -2.198985 H 1.540432 1.981955 -3.128962 C 2.761777 0.900706 -1.989679 H 3.385931 0.829334 -2.883710 H 3.283039 1.270149 -1.103911 H 2.346384 -0.119955 -1.845773 Methanol-30water-NPT-pos-1_05006 FINAL SINGLE POINT ENERGY -115.607079339242 Magnitude (Debye) : 1.65891 O 1.757529 1.877161 -2.199675 H 1.529529 1.992385 -3.137647 C 2.757169 0.902381 -1.995875 H 3.387267 0.833660 -2.896458 H 3.269870 1.277588 -1.100922 H 2.363992 -0.127772 -1.843191 Methanol-30water-NPT-pos-1_05007 FINAL SINGLE POINT ENERGY -115.606050912203 Magnitude (Debye) : 1.63656 O 1.758117 1.873718 -2.200406 H 1.519387 2.001974 -3.147405 C 2.752672 0.903810 -2.002213 H 3.390469 0.838247 -2.903106 H 3.260472 1.279202 -1.100319 H 2.380539 -0.129157 -1.839097 Methanol-30water-NPT-pos-1_05008 FINAL SINGLE POINT ENERGY -115.605473574549 Magnitude (Debye) : 1.62259 O 1.757995 1.870603 -2.201483 H 1.511372 2.009733 -3.153549 C 2.748551 0.904971 -2.008604 H 3.394800 0.843079 -2.902572 H 3.255088 1.274896 -1.102899 H 2.394769 -0.124803 -1.834024 Methanol-30water-NPT-pos-1_05009 FINAL SINGLE POINT ENERGY -115.605661101485 Magnitude (Debye) : 1.61458 O 1.756995 1.867908 -2.203083 H 1.506414 2.014963 -3.153350 C 2.745012 0.905897 -2.014917 H 3.400151 0.848065 -2.895281 H 3.253975 1.265196 -1.108702 H 2.405223 -0.116636 -1.828449 Methanol-30water-NPT-pos-1_05010 FINAL SINGLE POINT ENERGY -115.606462989413 Magnitude (Debye) : 1.60991 O 1.755039 1.865702 -2.205219 H 1.504763 2.017461 -3.146735 C 2.742192 0.906663 -2.020998 H 3.407024 0.853048 -2.883069 H 3.257362 1.251190 -1.117033 H 2.410471 -0.107348 -1.822804 Methanol-30water-NPT-pos-1_05011 FINAL SINGLE POINT ENERGY -115.607381841230 Magnitude (Debye) : 1.60687 O 1.752149 1.864013 -2.207740 H 1.505911 2.017593 -3.136330 C 2.740153 0.907339 -2.026685 H 3.416304 0.857806 -2.868765 H 3.265333 1.234356 -1.126660 H 2.409412 -0.099613 -1.817550 Methanol-30water-NPT-pos-1_05012 FINAL SINGLE POINT ENERGY -115.608038054138 Magnitude (Debye) : 1.60535 O 1.748445 1.862832 -2.210361 H 1.508708 2.016215 -3.126880 C 2.738894 0.907942 -2.031824 H 3.428806 0.862066 -2.855456 H 3.277656 1.216292 -1.136168 H 2.401587 -0.095166 -1.813296 Methanol-30water-NPT-pos-1_05013 FINAL SINGLE POINT ENERGY -115.608443100677 Magnitude (Debye) : 1.60675 O 1.744107 1.862115 -2.212759 H 1.511793 2.014367 -3.123656 C 2.738377 0.908400 -2.036291 H 3.444648 0.865531 -2.845563 H 3.293596 1.198439 -1.144384 H 2.387399 -0.094184 -1.810876 Methanol-30water-NPT-pos-1_05014 FINAL SINGLE POINT ENERGY -115.608705988252 Magnitude (Debye) : 1.61307 O 1.739319 1.861810 -2.214728 H 1.514299 2.012754 -3.129838 C 2.738573 0.908567 -2.040009 H 3.462778 0.867929 -2.840160 H 3.311812 1.181868 -1.150715 H 2.368108 -0.095343 -1.811288 Methanol-30water-NPT-pos-1_05015 FINAL SINGLE POINT ENERGY -115.608575524389 Magnitude (Debye) : 1.62579 O 1.734218 1.861881 -2.216304 H 1.516344 2.011363 -3.144494 C 2.739469 0.908266 -2.042954 H 3.480974 0.869060 -2.838890 H 3.330427 1.167212 -1.155246 H 2.345594 -0.096496 -1.815478 Methanol-30water-NPT-pos-1_05016 FINAL SINGLE POINT ENERGY -115.607826128704 Magnitude (Debye) : 1.64516 O 1.728893 1.862306 -2.217733 H 1.518820 2.009589 -3.163107 C 2.741058 0.907353 -2.045145 H 3.496407 0.868820 -2.840480 H 3.347307 1.154729 -1.158539 H 2.321994 -0.095556 -1.824099 Methanol-30water-NPT-pos-1_05017 FINAL SINGLE POINT ENERGY -115.606841162527 Magnitude (Debye) : 1.67049 O 1.723421 1.863061 -2.219324 H 1.522721 2.006719 -3.180097 C 2.743298 0.905761 -2.046633 H 3.506433 0.867219 -2.843476 H 3.360447 1.144424 -1.161281 H 2.299333 -0.091194 -1.837324 Methanol-30water-NPT-pos-1_05018 FINAL SINGLE POINT ENERGY -115.606336606078 Magnitude (Debye) : 1.70078 O 1.717900 1.864108 -2.221310 H 1.528617 2.002349 -3.191136 C 2.746084 0.903517 -2.047494 H 3.509251 0.864375 -2.846824 H 3.368338 1.136180 -1.163934 H 2.279230 -0.083210 -1.854801 Methanol-30water-NPT-pos-1_05019 FINAL SINGLE POINT ENERGY -115.606664358831 Magnitude (Debye) : 1.73491 O 1.712461 1.865392 -2.223785 H 1.536495 1.996545 -3.194316 C 2.749245 0.900742 -2.047832 H 3.504288 0.860515 -2.850197 H 3.370228 1.129848 -1.166501 H 2.262699 -0.072620 -1.875691 Methanol-30water-NPT-pos-1_05020 FINAL SINGLE POINT ENERGY -115.607439820906 Magnitude (Debye) : 1.77135 O 1.707262 1.866849 -2.226681 H 1.545800 1.989831 -3.190473 C 2.752540 0.897638 -2.047772 H 3.492284 0.855964 -2.854078 H 3.366219 1.125306 -1.168451 H 2.250065 -0.061465 -1.898794 Methanol-30water-NPT-pos-1_05021 FINAL SINGLE POINT ENERGY -115.607977075022 Magnitude (Debye) : 1.80764 O 1.702483 1.868403 -2.229783 H 1.555559 1.983095 -3.183018 C 2.755674 0.894448 -2.047449 H 3.475124 0.851129 -2.859623 H 3.357198 1.122453 -1.168821 H 2.241044 -0.052366 -1.922720 Methanol-30water-NPT-pos-1_05022 FINAL SINGLE POINT ENERGY -115.607964110317 Magnitude (Debye) : 1.84041 O 1.698305 1.869972 -2.232775 H 1.564607 1.977394 -3.177064 C 2.758318 0.891410 -2.046998 H 3.455377 0.846479 -2.868257 H 3.344575 1.121173 -1.166491 H 2.235010 -0.047813 -1.946083 Methanol-30water-NPT-pos-1_05023 FINAL SINGLE POINT ENERGY -115.607706581405 Magnitude (Debye) : 1.86616 O 1.694879 1.871467 -2.235357 H 1.571927 1.973661 -3.177428 C 2.760141 0.888695 -2.046545 H 3.435611 0.842514 -2.881007 H 3.329897 1.121243 -1.160630 H 2.231410 -0.049367 -1.967658 Methanol-30water-NPT-pos-1_05024 FINAL SINGLE POINT ENERGY -115.607469531639 Magnitude (Debye) : 1.88242 O 1.692296 1.872806 -2.237397 H 1.576986 1.972400 -3.186028 C 2.760860 0.886371 -2.046216 H 3.417684 0.839740 -2.897770 H 3.314437 1.122254 -1.151153 H 2.230106 -0.057111 -1.986453 Methanol-30water-NPT-pos-1_05025 FINAL SINGLE POINT ENERGY -115.606990334256 Magnitude (Debye) : 1.88853 O 1.690581 1.873913 -2.239011 H 1.579815 1.973605 -3.200651 C 2.760273 0.884409 -2.046141 H 3.402391 0.838621 -2.916939 H 3.298951 1.123581 -1.138981 H 2.231434 -0.069639 -2.001714 Methanol-30water-NPT-pos-1_05026 FINAL SINGLE POINT ENERGY -115.606035128031 Magnitude (Debye) : 1.88550 O 1.689705 1.874715 -2.240474 H 1.580788 1.976949 -3.216367 C 2.758281 0.882713 -2.046444 H 3.389641 0.839522 -2.935711 H 3.283692 1.124454 -1.125905 H 2.235942 -0.084588 -2.012904 Methanol-30water-NPT-pos-1_05027 FINAL SINGLE POINT ENERGY -115.605018434508 Magnitude (Debye) : 1.87537 O 1.689611 1.875143 -2.242068 H 1.580345 1.982053 -3.228140 C 2.754873 0.881185 -2.047219 H 3.378976 0.842652 -2.950919 H 3.268644 1.124119 -1.114114 H 2.244012 -0.099399 -2.019705 Methanol-30water-NPT-pos-1_05028 FINAL SINGLE POINT ENERGY -115.604643498386 Magnitude (Debye) : 1.86023 O 1.690230 1.875138 -2.243978 H 1.578868 1.988655 -3.232704 C 2.750110 0.879756 -2.048525 H 3.370077 0.848034 -2.959944 H 3.253814 1.122027 -1.105588 H 2.255554 -0.111984 -2.022049 Methanol-30water-NPT-pos-1_05029 FINAL SINGLE POINT ENERGY -115.605263587624 Magnitude (Debye) : 1.84154 O 1.691495 1.874658 -2.246251 H 1.576646 1.996656 -3.229293 C 2.744108 0.878412 -2.050375 H 3.363075 0.855516 -2.961363 H 3.239442 1.117970 -1.101607 H 2.269866 -0.121165 -2.020139 Methanol-30water-NPT-pos-1_05030 FINAL SINGLE POINT ENERGY -115.606552720681 Magnitude (Debye) : 1.81967 O 1.693341 1.873680 -2.248791 H 1.573853 2.006130 -3.219625 C 2.737014 0.877193 -2.052738 H 3.358650 0.864799 -2.955228 H 3.226081 1.112149 -1.102449 H 2.285664 -0.126845 -2.014445 Methanol-30water-NPT-pos-1_05031 FINAL SINGLE POINT ENERGY -115.607796924357 Magnitude (Debye) : 1.79401 O 1.695707 1.872198 -2.251383 H 1.570505 2.017322 -3.207446 C 2.728992 0.876178 -2.055548 H 3.357942 0.875464 -2.942990 H 3.214554 1.105146 -1.107345 H 2.301237 -0.129934 -2.005679 Methanol-30water-NPT-pos-1_05032 FINAL SINGLE POINT ENERGY -115.608542076269 Magnitude (Debye) : 1.76354 O 1.698524 1.870217 -2.253756 H 1.566484 2.030573 -3.197445 C 2.720215 0.875456 -2.058710 H 3.362293 0.887001 -2.927064 H 3.205785 1.097820 -1.114673 H 2.314726 -0.132002 -1.994752 Methanol-30water-NPT-pos-1_05033 FINAL SINGLE POINT ENERGY -115.608818386436 Magnitude (Debye) : 1.72784 O 1.701696 1.867764 -2.255693 H 1.561722 2.046090 -3.193419 C 2.710875 0.875087 -2.062118 H 3.372765 0.898813 -2.910053 H 3.200537 1.091124 -1.122420 H 2.324482 -0.134675 -1.982727 Methanol-30water-NPT-pos-1_05034 FINAL SINGLE POINT ENERGY -115.608687546784 Magnitude (Debye) : 1.68800 O 1.705086 1.864903 -2.257144 H 1.556480 2.063571 -3.196417 C 2.701218 0.875064 -2.065669 H 3.389531 0.910206 -2.893837 H 3.199099 1.085878 -1.128809 H 2.329389 -0.138966 -1.970770 Methanol-30water-NPT-pos-1_05035 FINAL SINGLE POINT ENERGY -115.607915459249 Magnitude (Debye) : 1.64700 O 1.708505 1.861743 -2.258258 H 1.551492 2.081970 -3.204325 C 2.691580 0.875291 -2.069269 H 3.411431 0.920381 -2.878990 H 3.201034 1.082578 -1.132865 H 2.329058 -0.144810 -1.960097 Methanol-30water-NPT-pos-1_05036 FINAL SINGLE POINT ENERGY -115.606379274942 Magnitude (Debye) : 1.60891 O 1.711738 1.858440 -2.259291 H 1.547809 2.099663 -3.213276 C 2.682395 0.875605 -2.072816 H 3.436017 0.928478 -2.864907 H 3.205147 1.081301 -1.134639 H 2.323793 -0.151099 -1.951891 Methanol-30water-NPT-pos-1_05037 FINAL SINGLE POINT ENERGY -115.604460947883 Magnitude (Debye) : 1.57742 O 1.714580 1.855172 -2.260503 H 1.546478 2.114894 -3.219576 C 2.674157 0.875808 -2.076189 H 3.460140 0.933680 -2.850495 H 3.209703 1.081745 -1.134963 H 2.314389 -0.156161 -1.947183 Methanol-30water-NPT-pos-1_05038 FINAL SINGLE POINT ENERGY -115.602946976420 Magnitude (Debye) : 1.55477 O 1.716870 1.852123 -2.262083 H 1.548279 2.126227 -3.220899 C 2.667347 0.875715 -2.079253 H 3.480766 0.935347 -2.834955 H 3.212828 1.083362 -1.134931 H 2.301880 -0.158408 -1.946721 Methanol-30water-NPT-pos-1_05039 FINAL SINGLE POINT ENERGY -115.602472254120 Magnitude (Debye) : 1.54171 O 1.718508 1.849459 -2.264111 H 1.553580 2.132843 -3.216690 C 2.662348 0.875184 -2.081869 H 3.495658 0.933113 -2.818285 H 3.212904 1.085495 -1.135369 H 2.287307 -0.156875 -1.950880 Methanol-30water-NPT-pos-1_05040 FINAL SINGLE POINT ENERGY -115.603113779607 Magnitude (Debye) : 1.53829 O 1.719460 1.847303 -2.266558 H 1.562276 2.134698 -3.208200 C 2.659387 0.874136 -2.083914 H 3.503793 0.926940 -2.801435 H 3.208855 1.087491 -1.136504 H 2.271568 -0.151512 -1.959617 Methanol-30water-NPT-pos-1_05041 FINAL SINGLE POINT ENERGY -115.604363234598 Magnitude (Debye) : 1.54461 O 1.719754 1.845721 -2.269286 H 1.573782 2.132549 -3.198375 C 2.658502 0.872558 -2.085283 H 3.505524 0.917107 -2.786208 H 3.200299 1.088769 -1.137868 H 2.255335 -0.143225 -1.972502 Methanol-30water-NPT-pos-1_05042 FINAL SINGLE POINT ENERGY -115.605609456127 Magnitude (Debye) : 1.56051 O 1.719467 1.844717 -2.272076 H 1.587161 2.127785 -3.191392 C 2.659541 0.870492 -2.085899 H 3.502460 0.904169 -2.774948 H 3.187568 1.088852 -1.138403 H 2.239048 -0.133682 -1.988799 Methanol-30water-NPT-pos-1_05043 FINAL SINGLE POINT ENERGY -115.606623850465 Magnitude (Debye) : 1.58457 O 1.718702 1.844249 -2.274710 H 1.601424 2.121922 -3.191372 C 2.662190 0.868014 -2.085711 H 3.497010 0.888875 -2.770010 H 3.171607 1.087359 -1.136733 H 2.222998 -0.124889 -2.007575 Methanol-30water-NPT-pos-1_05044 FINAL SINGLE POINT ENERGY -115.607483137574 Magnitude (Debye) : 1.61366 O 1.717561 1.844264 -2.277080 H 1.615899 2.115895 -3.200400 C 2.666039 0.865196 -2.084714 H 3.491574 0.872073 -2.773024 H 3.153755 1.083976 -1.131561 H 2.207489 -0.118617 -2.027831 Methanol-30water-NPT-pos-1_05045 FINAL SINGLE POINT ENERGY -115.608044454229 Magnitude (Debye) : 1.64394 O 1.716138 1.844728 -2.279272 H 1.630345 2.109610 -3.217135 C 2.670675 0.862076 -2.082973 H 3.487593 0.854637 -2.784148 H 3.135449 1.078405 -1.122134 H 2.193042 -0.115866 -2.048586 Methanol-30water-NPT-pos-1_05046 FINAL SINGLE POINT ENERGY -115.607977882014 Magnitude (Debye) : 1.67248 O 1.714535 1.845619 -2.281537 H 1.644751 2.102196 -3.237381 C 2.675757 0.858653 -2.080639 H 3.485027 0.837446 -2.801700 H 3.117952 1.070337 -1.108633 H 2.180497 -0.116613 -2.068926 Methanol-30water-NPT-pos-1_05047 FINAL SINGLE POINT ENERGY -115.607284391966 Magnitude (Debye) : 1.69831 O 1.712882 1.846900 -2.284172 H 1.659043 2.092681 -3.256080 C 2.681035 0.854890 -2.077924 H 3.482619 0.821385 -2.822498 H 3.102184 1.059474 -1.092293 H 2.170924 -0.119960 -2.088000 Methanol-30water-NPT-pos-1_05048 FINAL SINGLE POINT ENERGY -115.606419471847 Magnitude (Debye) : 1.72231 O 1.711345 1.848491 -2.287398 H 1.672954 2.080538 -3.269142 C 2.686315 0.850748 -2.075055 H 3.478734 0.807317 -2.842750 H 3.088711 1.045614 -1.075174 H 2.165366 -0.124565 -2.105021 Methanol-30water-NPT-pos-1_05049 FINAL SINGLE POINT ENERGY -115.605980012277 Magnitude (Debye) : 1.74630 O 1.710111 1.850270 -2.291307 H 1.686052 2.065888 -3.274457 C 2.691423 0.846207 -2.072228 H 3.472208 0.796029 -2.859047 H 3.077856 1.028773 -1.059640 H 2.164527 -0.129153 -2.119298 Methanol-30water-NPT-pos-1_05050 FINAL SINGLE POINT ENERGY -115.606177911010 Magnitude (Debye) : 1.77198 O 1.709369 1.852077 -2.295828 H 1.697842 2.049497 -3.272331 C 2.696175 0.841285 -2.069586 H 3.462865 0.788162 -2.869087 H 3.069840 1.009277 -1.047784 H 2.168546 -0.132912 -2.130296 Methanol-30water-NPT-pos-1_05051 FINAL SINGLE POINT ENERGY -115.606681806915 Magnitude (Debye) : 1.79999 O 1.709288 1.853726 -2.300733 H 1.707882 2.032641 -3.265593 C 2.700381 0.836045 -2.067210 H 3.451681 0.784168 -2.872042 H 3.064895 0.987794 -1.040938 H 2.176883 -0.135726 -2.137700 Methanol-30water-NPT-pos-1_05052 FINAL SINGLE POINT ENERGY -115.606970271526 Magnitude (Debye) : 1.82915 O 1.709993 1.855023 -2.305659 H 1.715872 2.016855 -3.259138 C 2.703836 0.830594 -2.065119 H 3.440681 0.784267 -2.868621 H 3.063315 0.965300 -1.039383 H 2.188368 -0.138210 -2.141471 Methanol-30water-NPT-pos-1_05053 FINAL SINGLE POINT ENERGY -115.606956146114 Magnitude (Debye) : 1.85624 O 1.711557 1.855781 -2.310211 H 1.721707 2.003509 -3.258311 C 2.706329 0.825065 -2.063284 H 3.432606 0.788434 -2.860798 H 3.065439 0.942990 -1.042289 H 2.201390 -0.141537 -2.141855 Methanol-30water-NPT-pos-1_05054 FINAL SINGLE POINT ENERGY -115.606914878478 Magnitude (Debye) : 1.87671 O 1.713997 1.855856 -2.314125 H 1.725455 1.993303 -3.266221 C 2.707672 0.819594 -2.061662 H 3.430275 0.796404 -2.851161 H 3.071579 0.922155 -1.047925 H 2.214233 -0.147046 -2.139371 Methanol-30water-NPT-pos-1_05055 FINAL SINGLE POINT ENERGY -115.606962126464 Magnitude (Debye) : 1.88636 O 1.717288 1.855159 -2.317391 H 1.727275 1.986046 -3.281766 C 2.707750 0.814288 -2.060252 H 3.435683 0.807689 -2.841901 H 3.081886 0.904037 -1.054158 H 2.225480 -0.155700 -2.134744 Methanol-30water-NPT-pos-1_05056 FINAL SINGLE POINT ENERGY -115.606931938640 Magnitude (Debye) : 1.88304 O 1.721383 1.853654 -2.320229 H 1.727374 1.980896 -3.300318 C 2.706592 0.809202 -2.059131 H 3.449136 0.821585 -2.833845 H 3.096143 0.889685 -1.059178 H 2.234349 -0.167579 -2.128818 Methanol-30water-NPT-pos-1_05057 FINAL SINGLE POINT ENERGY -115.606749937892 Magnitude (Debye) : 1.86745 O 1.726221 1.851343 -2.322929 H 1.726013 1.976794 -3.316292 C 2.704406 0.804335 -2.058436 H 3.468952 0.837135 -2.826165 H 3.113558 0.879848 -1.062152 H 2.240804 -0.181686 -2.122453 Methanol-30water-NPT-pos-1_05058 FINAL SINGLE POINT ENERGY -115.606575526357 Magnitude (Debye) : 1.84287 O 1.731735 1.848246 -2.325715 H 1.723518 1.972801 -3.325390 C 2.701556 0.799653 -2.058294 H 3.492003 0.853143 -2.817010 H 3.132668 0.874919 -1.063471 H 2.245383 -0.196188 -2.116431 Methanol-30water-NPT-pos-1_05059 FINAL SINGLE POINT ENERGY -115.606638260212 Magnitude (Debye) : 1.81393 O 1.737852 1.844409 -2.328679 H 1.720258 1.968263 -3.325696 C 2.698497 0.795117 -2.058761 H 3.514741 0.868279 -2.804566 H 3.151463 0.874937 -1.064420 H 2.248882 -0.208976 -2.111404 Methanol-30water-NPT-pos-1_05060 FINAL SINGLE POINT ENERGY -115.607028438832 Magnitude (Debye) : 1.78529 O 1.744490 1.839890 -2.331766 H 1.716595 1.962890 -3.317994 C 2.695701 0.790712 -2.059802 H 3.534164 0.881246 -2.787900 H 3.167713 0.879614 -1.066504 H 2.252029 -0.218284 -2.107867 Methanol-30water-NPT-pos-1_05061 FINAL SINGLE POINT ENERGY -115.607523299100 Magnitude (Debye) : 1.76067 O 1.751547 1.834758 -2.334772 H 1.712806 1.956773 -3.305685 C 2.693577 0.786456 -2.061305 H 3.548427 0.890953 -2.767336 H 3.179360 0.888394 -1.070764 H 2.255264 -0.223159 -2.106150 Methanol-30water-NPT-pos-1_05062 FINAL SINGLE POINT ENERGY -115.607837043661 Magnitude (Debye) : 1.74215 O 1.758905 1.829086 -2.337386 H 1.709019 1.950318 -3.294068 C 2.692424 0.782400 -2.063104 H 3.557131 0.896619 -2.744462 H 3.184863 0.900516 -1.077345 H 2.258636 -0.223707 -2.106426 Methanol-30water-NPT-pos-1_05063 FINAL SINGLE POINT ENERGY -115.607901897935 Magnitude (Debye) : 1.72986 O 1.766416 1.822955 -2.339295 H 1.705220 1.943996 -3.288529 C 2.692394 0.778619 -2.065005 H 3.561355 0.897842 -2.721886 H 3.183421 0.915084 -1.085347 H 2.261814 -0.221088 -2.108711 Methanol-30water-NPT-pos-1_05064 FINAL SINGLE POINT ENERGY -115.607818633217 Magnitude (Debye) : 1.72189 O 1.773911 1.816476 -2.340357 H 1.701405 1.937972 -3.291869 C 2.693494 0.775196 -2.066825 H 3.563385 0.894591 -2.702771 H 3.175080 0.931149 -1.092949 H 2.264211 -0.217234 -2.112880 Methanol-30water-NPT-pos-1_05065 FINAL SINGLE POINT ENERGY -115.607564748345 Magnitude (Debye) : 1.71488 O 1.781208 1.809807 -2.340715 H 1.697776 1.931862 -3.302609 C 2.695627 0.772190 -2.068425 H 3.566057 0.887129 -2.690123 H 3.160679 0.947755 -1.097831 H 2.265207 -0.214296 -2.118678 Methanol-30water-NPT-pos-1_05066 FINAL SINGLE POINT ENERGY -115.607253891374 Magnitude (Debye) : 1.70543 O 1.788129 1.803138 -2.340739 H 1.694763 1.924868 -3.315942 C 2.698671 0.769615 -2.069739 H 3.571678 0.875864 -2.685886 H 3.141619 0.963947 -1.097845 H 2.264432 -0.213923 -2.125733 Methanol-30water-NPT-pos-1_05067 FINAL SINGLE POINT ENERGY -115.607207165078 Magnitude (Debye) : 1.69174 O 1.794529 1.796660 -2.340864 H 1.692830 1.916157 -3.326353 C 2.702564 0.767413 -2.070775 H 3.580990 0.861222 -2.690198 H 3.119531 0.978707 -1.091806 H 2.261996 -0.216666 -2.133566 Methanol-30water-NPT-pos-1_05068 FINAL SINGLE POINT ENERGY -115.607591479205 Magnitude (Debye) : 1.67460 O 1.800318 1.790542 -2.341444 H 1.692240 1.905190 -3.329856 C 2.707344 0.765462 -2.071582 H 3.592832 0.843645 -2.701255 H 3.095982 0.990893 -1.080073 H 2.258553 -0.221803 -2.141611 Methanol-30water-NPT-pos-1_05069 FINAL SINGLE POINT ENERGY -115.608200632526 Magnitude (Debye) : 1.65707 O 1.805471 1.784907 -2.342672 H 1.692912 1.891883 -3.325147 C 2.713113 0.763593 -2.072205 H 3.604761 0.823700 -2.715925 H 3.072354 0.999266 -1.064578 H 2.255127 -0.227705 -2.149254 Methanol-30water-NPT-pos-1_05070 FINAL SINGLE POINT ENERGY -115.608651319444 Magnitude (Debye) : 1.64350 O 1.810016 1.779825 -2.344545 H 1.694372 1.876628 -3.314002 C 2.719956 0.761621 -2.072641 H 3.614150 0.802181 -2.730725 H 3.049902 1.002642 -1.048240 H 2.252809 -0.232498 -2.155897 Methanol-30water-NPT-pos-1_05071 FINAL SINGLE POINT ENERGY -115.608706005029 Magnitude (Debye) : 1.63842 O 1.814025 1.775310 -2.346851 H 1.695788 1.860196 -3.301043 C 2.727858 0.759377 -2.072834 H 3.619128 0.780099 -2.742700 H 3.029876 1.000141 -1.034088 H 2.252447 -0.234715 -2.161025 Methanol-30water-NPT-pos-1_05072 FINAL SINGLE POINT ENERGY -115.608547604499 Magnitude (Debye) : 1.64520 O 1.817588 1.771329 -2.349248 H 1.696144 1.843463 -3.292438 C 2.736676 0.756724 -2.072697 H 3.619113 0.758585 -2.749967 H 3.013570 0.991385 -1.024446 H 2.254444 -0.233739 -2.164272 Methanol-30water-NPT-pos-1_05073 FINAL SINGLE POINT ENERGY -115.608591676545 Magnitude (Debye) : 1.66439 O 1.820797 1.767834 -2.351426 H 1.694596 1.827061 -3.293143 C 2.746136 0.753582 -2.072145 H 3.615005 0.738761 -2.751984 H 3.002304 0.976625 -1.020393 H 2.258662 -0.229989 -2.165468 Methanol-30water-NPT-pos-1_05074 FINAL SINGLE POINT ENERGY -115.608720812698 Magnitude (Debye) : 1.69261 O 1.823725 1.764778 -2.353320 H 1.690906 1.811161 -3.303859 C 2.755869 0.749935 -2.071127 H 3.609094 0.721608 -2.749566 H 2.997338 0.956748 -1.021542 H 2.264457 -0.224850 -2.164666 Methanol-30water-NPT-pos-1_05075 FINAL SINGLE POINT ENERGY -115.608357662785 Magnitude (Debye) : 1.72350 O 1.826424 1.762122 -2.355143 H 1.685561 1.795584 -3.320460 C 2.765452 0.745830 -2.069655 H 3.604637 0.707868 -2.744640 H 2.999760 0.933191 -1.026112 H 2.270835 -0.220338 -2.162131 Methanol-30water-NPT-pos-1_05076 FINAL SINGLE POINT ENERGY -115.607596836117 Magnitude (Debye) : 1.75026 O 1.828947 1.759816 -2.357241 H 1.679432 1.780081 -3.336553 C 2.774479 0.741344 -2.067817 H 3.604985 0.697990 -2.739611 H 3.010339 0.907734 -1.031384 H 2.276746 -0.218526 -2.158295 Methanol-30water-NPT-pos-1_05077 FINAL SINGLE POINT ENERGY -115.607262420812 Magnitude (Debye) : 1.76813 O 1.831377 1.757790 -2.359895 H 1.673307 1.764517 -3.346586 C 2.782645 0.736556 -2.065777 H 3.612385 0.692154 -2.736407 H 3.029346 0.882219 -1.034605 H 2.281464 -0.220848 -2.153673 Methanol-30water-NPT-pos-1_05078 FINAL SINGLE POINT ENERGY -115.607885160058 Magnitude (Debye) : 1.77571 O 1.833831 1.755955 -2.363218 H 1.667621 1.748886 -3.347643 C 2.789826 0.731509 -2.063740 H 3.626953 0.690331 -2.735612 H 3.056346 0.858263 -1.034166 H 2.284900 -0.227565 -2.148760 Methanol-30water-NPT-pos-1_05079 FINAL SINGLE POINT ENERGY -115.608992751185 Magnitude (Debye) : 1.77518 O 1.836457 1.754211 -2.367113 H 1.662346 1.733226 -3.340043 C 2.796095 0.726198 -2.061882 H 3.646523 0.692315 -2.736296 H 3.090018 0.837080 -1.030448 H 2.287662 -0.237654 -2.143954 Methanol-30water-NPT-pos-1_05080 FINAL SINGLE POINT ENERGY -115.609605851675 Magnitude (Debye) : 1.77136 O 1.839414 1.752451 -2.371274 H 1.656984 1.717516 -3.327201 C 2.801667 0.720592 -2.060284 H 3.667501 0.697703 -2.736642 H 3.128159 0.819486 -1.025710 H 2.290826 -0.249213 -2.139518 Methanol-30water-NPT-pos-1_05081 FINAL SINGLE POINT ENERGY -115.609251443538 Magnitude (Debye) : 1.76997 O 1.842852 1.750576 -2.375247 H 1.650659 1.701577 -3.314731 C 2.806813 0.714665 -2.058927 H 3.686115 0.705874 -2.734889 H 3.167946 0.805985 -1.023050 H 2.295547 -0.260135 -2.135595 Methanol-30water-NPT-pos-1_05082 FINAL SINGLE POINT ENERGY -115.608448325611 Magnitude (Debye) : 1.77524 O 1.846889 1.748499 -2.378567 H 1.642426 1.685056 -3.308344 C 2.811780 0.708439 -2.057740 H 3.699445 0.716019 -2.730054 H 3.206390 0.796861 -1.025138 H 2.302689 -0.268767 -2.132249 Methanol-30water-NPT-pos-1_05083 FINAL SINGLE POINT ENERGY -115.607830071655 Magnitude (Debye) : 1.78835 O 1.851580 1.746150 -2.380964 H 1.631861 1.667614 -3.310822 C 2.816747 0.702009 -2.056651 H 3.706018 0.727216 -2.722292 H 3.240804 0.792238 -1.033326 H 2.312591 -0.274365 -2.129509 Methanol-30water-NPT-pos-1_05084 FINAL SINGLE POINT ENERGY -115.607241213608 Magnitude (Debye) : 1.80710 O 1.856894 1.743463 -2.382489 H 1.619544 1.649207 -3.320225 C 2.821798 0.695549 -2.055633 H 3.706029 0.738527 -2.712964 H 3.269180 0.792111 -1.047262 H 2.324981 -0.277275 -2.127398 Methanol-30water-NPT-pos-1_05085 FINAL SINGLE POINT ENERGY -115.606229422845 Magnitude (Debye) : 1.82689 O 1.862729 1.740377 -2.383435 H 1.606906 1.630221 -3.331200 C 2.826918 0.689300 -2.054713 H 3.701233 0.749100 -2.704459 H 3.290421 0.796378 -1.064903 H 2.339038 -0.278834 -2.125935 Methanol-30water-NPT-pos-1_05086 FINAL SINGLE POINT ENERGY -115.604986188973 Magnitude (Debye) : 1.84233 O 1.868968 1.736844 -2.384159 H 1.595574 1.611323 -3.337971 C 2.832006 0.683534 -2.053984 H 3.694473 0.758232 -2.699739 H 3.304416 0.804870 -1.082889 H 2.353598 -0.280966 -2.125112 Methanol-30water-NPT-pos-1_05087 FINAL SINGLE POINT ENERGY -115.604389785142 Magnitude (Debye) : 1.84890 O 1.875507 1.732841 -2.384932 H 1.586741 1.593189 -3.336604 C 2.836925 0.678493 -2.053594 H 3.688770 0.765375 -2.701534 H 3.311886 0.817353 -1.097316 H 2.367493 -0.285514 -2.124847 Methanol-30water-NPT-pos-1_05088 FINAL SINGLE POINT ENERGY -115.605093663137 Magnitude (Debye) : 1.84427 O 1.882282 1.728373 -2.385871 H 1.580821 1.576256 -3.325929 C 2.841581 0.674345 -2.053723 H 3.686154 0.770043 -2.711334 H 3.313954 0.833463 -1.104893 H 2.379930 -0.293482 -2.124925 Methanol-30water-NPT-pos-1_05089 FINAL SINGLE POINT ENERGY -115.606810743236 Magnitude (Debye) : 1.82895 O 1.889263 1.723467 -2.386915 H 1.577310 1.560542 -3.307670 C 2.845991 0.671157 -2.054533 H 3.686849 0.771719 -2.728636 H 3.311567 0.852552 -1.104180 H 2.390725 -0.304538 -2.124971 Methanol-30water-NPT-pos-1_05090 FINAL SINGLE POINT ENERGY -115.608420103005 Magnitude (Debye) : 1.80630 O 1.896456 1.718174 -2.387838 H 1.574765 1.545554 -3.286129 C 2.850301 0.668911 -2.056104 H 3.689379 0.769845 -2.750985 H 3.305138 0.873534 -1.096212 H 2.400251 -0.317070 -2.124466 Methanol-30water-NPT-pos-1_05091 FINAL SINGLE POINT ENERGY -115.609191406943 Magnitude (Debye) : 1.78163 O 1.903891 1.712562 -2.388316 H 1.571054 1.530399 -3.267089 C 2.854717 0.667535 -2.058402 H 3.691505 0.763963 -2.774787 H 3.294672 0.894901 -1.084067 H 2.409162 -0.328772 -2.122844 Methanol-30water-NPT-pos-1_05092 FINAL SINGLE POINT ENERGY -115.609363210296 Magnitude (Debye) : 1.76053 O 1.911577 1.706707 -2.388089 H 1.564161 1.514220 -3.255475 C 2.859422 0.666936 -2.061300 H 3.691284 0.753882 -2.796409 H 3.280242 0.914932 -1.071671 H 2.418039 -0.337428 -2.119598 Methanol-30water-NPT-pos-1_05093 FINAL SINGLE POINT ENERGY -115.609401028834 Magnitude (Debye) : 1.74672 O 1.919442 1.700661 -2.387144 H 1.553335 1.496866 -3.252559 C 2.864521 0.667020 -2.064626 H 3.687798 0.739783 -2.813047 H 3.262432 0.932022 -1.062533 H 2.427139 -0.341572 -2.114368 Methanol-30water-NPT-pos-1_05094 FINAL SINGLE POINT ENERGY -115.609213983549 Magnitude (Debye) : 1.74031 O 1.927303 1.694445 -2.385767 H 1.539648 1.479212 -3.255201 C 2.870016 0.667697 -2.068195 H 3.681434 0.722229 -2.823244 H 3.242536 0.944955 -1.058886 H 2.436261 -0.340842 -2.106978 Methanol-30water-NPT-pos-1_05095 FINAL SINGLE POINT ENERGY -115.608622852136 Magnitude (Debye) : 1.73785 O 1.934914 1.688077 -2.384417 H 1.525366 1.462785 -3.257970 C 2.875818 0.668879 -2.071843 H 3.673867 0.702096 -2.827071 H 3.222520 0.953091 -1.061273 H 2.444749 -0.336044 -2.097440 Methanol-30water-NPT-pos-1_05096 FINAL SINGLE POINT ENERGY -115.607880213921 Magnitude (Debye) : 1.73410 O 1.942042 1.681608 -2.383539 H 1.512792 1.449044 -3.255985 C 2.881765 0.670469 -2.075428 H 3.667760 0.680444 -2.826003 H 3.204814 0.956438 -1.068503 H 2.451616 -0.328916 -2.085917 Methanol-30water-NPT-pos-1_05097 FINAL SINGLE POINT ENERGY -115.607416693181 Magnitude (Debye) : 1.72428 O 1.948520 1.675143 -2.383443 H 1.503410 1.438833 -3.246613 C 2.887653 0.672339 -2.078852 H 3.666132 0.658335 -2.822409 H 3.192003 0.955613 -1.077933 H 2.455787 -0.321619 -2.072700 Methanol-30water-NPT-pos-1_05098 FINAL SINGLE POINT ENERGY -115.607569171832 Magnitude (Debye) : 1.70566 O 1.954273 1.668831 -2.384243 H 1.497454 1.432116 -3.230017 C 2.893285 0.674311 -2.082065 H 3.671398 0.636690 -2.818648 H 3.186425 0.951660 -1.086198 H 2.456444 -0.316038 -2.058184 Methanol-30water-NPT-pos-1_05099 FINAL SINGLE POINT ENERGY -115.608239878547 Magnitude (Debye) : 1.67867 O 1.959331 1.662851 -2.385840 H 1.493735 1.427926 -3.209107 C 2.898541 0.676141 -2.085060 H 3.684350 0.616232 -2.816049 H 3.189721 0.945719 -1.090372 H 2.453369 -0.313120 -2.042869 Methanol-30water-NPT-pos-1_05100 FINAL SINGLE POINT ENERGY -115.608881967957 Magnitude (Debye) : 1.64740 O 1.963823 1.657391 -2.387953 H 1.489793 1.424554 -3.188894 C 2.903415 0.677540 -2.087816 H 3.703664 0.597562 -2.814399 H 3.202449 0.938668 -1.089240 H 2.447108 -0.312591 -2.027362 Methanol-30water-NPT-pos-1_05101 FINAL SINGLE POINT ENERGY -115.609162488280 Magnitude (Debye) : 1.61866 O 1.967935 1.652619 -2.390237 H 1.482737 1.420068 -3.174746 C 2.908026 0.678206 -2.090242 H 3.726312 0.581229 -2.812284 H 3.223901 0.930942 -1.083932 H 2.438879 -0.313202 -2.012357 Methanol-30water-NPT-pos-1_05102 FINAL SINGLE POINT ENERGY -115.609116960501 Magnitude (Debye) : 1.59918 O 1.971812 1.648643 -2.392463 H 1.470884 1.413152 -3.169631 C 2.912560 0.677877 -2.092161 H 3.748607 0.567716 -2.807998 H 3.252241 0.922648 -1.077426 H 2.430252 -0.313341 -1.998556 Methanol-30water-NPT-pos-1_05103 FINAL SINGLE POINT ENERGY -115.608681814616 Magnitude (Debye) : 1.59254 O 1.975470 1.645477 -2.394652 H 1.455146 1.403726 -3.172234 C 2.917213 0.676370 -2.093359 H 3.767260 0.557362 -2.800403 H 3.284905 0.913828 -1.073278 H 2.422766 -0.311689 -1.986565 Methanol-30water-NPT-pos-1_05104 FINAL SINGLE POINT ENERGY -115.607887216173 Magnitude (Debye) : 1.59786 O 1.978817 1.643067 -2.397033 H 1.438692 1.392782 -3.177917 C 2.922134 0.673606 -2.093653 H 3.780110 0.550266 -2.789435 H 3.319094 0.904666 -1.074353 H 2.417603 -0.307685 -1.976805 Methanol-30water-NPT-pos-1_05105 FINAL SINGLE POINT ENERGY -115.607155766786 Magnitude (Debye) : 1.61149 O 1.981745 1.641334 -2.399871 H 1.425224 1.381633 -3.181489 C 2.927394 0.669625 -2.092929 H 3.786467 0.546231 -2.776276 H 3.352217 0.895560 -1.082047 H 2.415385 -0.301728 -1.969444 Methanol-30water-NPT-pos-1_05106 FINAL SINGLE POINT ENERGY -115.606962474739 Magnitude (Debye) : 1.62951 O 1.984216 1.640208 -2.403338 H 1.417437 1.371253 -3.179377 C 2.932959 0.664582 -2.091156 H 3.787141 0.544762 -2.763257 H 3.382207 0.887120 -1.095997 H 2.416098 -0.295139 -1.964375 Methanol-30water-NPT-pos-1_05107 FINAL SINGLE POINT ENERGY -115.607307191769 Magnitude (Debye) : 1.64940 O 1.986295 1.639640 -2.407445 H 1.416238 1.361917 -3.170502 C 2.938682 0.658716 -2.088396 H 3.784140 0.545117 -2.753496 H 3.407746 0.880121 -1.114156 H 2.419156 -0.289883 -1.961249 Methanol-30water-NPT-pos-1_05108 FINAL SINGLE POINT ENERGY -115.607798524400 Magnitude (Debye) : 1.67014 O 1.988150 1.639598 -2.412028 H 1.420540 1.353069 -3.156364 C 2.944330 0.652309 -2.084803 H 3.779959 0.546429 -2.750206 H 3.428376 0.875431 -1.133158 H 2.423633 -0.288072 -1.959554 Methanol-30water-NPT-pos-1_05109 FINAL SINGLE POINT ENERGY -115.608197051840 Magnitude (Debye) : 1.69161 O 1.990035 1.640064 -2.416771 H 1.427428 1.343365 -3.140643 C 2.949642 0.645618 -2.080637 H 3.776505 0.547885 -2.755680 H 3.444429 0.873874 -1.149049 H 2.428620 -0.291300 -1.958752 Methanol-30water-NPT-pos-1_05110 FINAL SINGLE POINT ENERGY -115.608598205048 Magnitude (Debye) : 1.71389 O 1.992247 1.641013 -2.421285 H 1.433012 1.331026 -3.128000 C 2.954419 0.638835 -2.076242 H 3.774137 0.548872 -2.770332 H 3.456664 0.876016 -1.158392 H 2.433610 -0.300034 -1.958388 Methanol-30water-NPT-pos-1_05111 FINAL SINGLE POINT ENERGY -115.609205783622 Magnitude (Debye) : 1.73723 O 1.995018 1.642377 -2.425258 H 1.434173 1.314714 -3.121850 C 2.958581 0.632080 -2.071986 H 3.771499 0.549023 -2.792355 H 3.465678 0.881892 -1.159468 H 2.438678 -0.313363 -1.958137 Methanol-30water-NPT-pos-1_05112 FINAL SINGLE POINT ENERGY -115.609632839734 Magnitude (Debye) : 1.76212 O 1.998410 1.643992 -2.428601 H 1.430399 1.294614 -3.122212 C 2.962176 0.625434 -2.068165 H 3.766310 0.548140 -2.818271 H 3.471435 0.890830 -1.152947 H 2.444364 -0.329252 -1.957773 Methanol-30water-NPT-pos-1_05113 FINAL SINGLE POINT ENERGY -115.609253384214 Magnitude (Debye) : 1.78891 O 2.002305 1.645598 -2.431460 H 1.423971 1.272718 -3.125692 C 2.965315 0.618982 -2.064960 H 3.756511 0.546108 -2.844027 H 3.473282 0.901515 -1.141547 H 2.451335 -0.345174 -1.957095 Methanol-30water-NPT-pos-1_05114 FINAL SINGLE POINT ENERGY -115.608210001271 Magnitude (Debye) : 1.81701 O 2.006506 1.646900 -2.434085 H 1.418338 1.251980 -3.127653 C 2.968112 0.612842 -2.062435 H 3.741126 0.542837 -2.866061 H 3.470418 0.912301 -1.128929 H 2.460013 -0.358819 -1.955870 Methanol-30water-NPT-pos-1_05115 FINAL SINGLE POINT ENERGY -115.607336558962 Magnitude (Debye) : 1.84474 O 2.010847 1.647653 -2.436693 H 1.416304 1.235114 -3.124451 C 2.970619 0.607162 -2.060578 H 3.720619 0.538242 -2.882031 H 3.462437 0.921602 -1.118492 H 2.470319 -0.368632 -1.953816 Methanol-30water-NPT-pos-1_05116 FINAL SINGLE POINT ENERGY -115.607166008507 Magnitude (Debye) : 1.86973 O 2.015242 1.647700 -2.439382 H 1.419026 1.223768 -3.114566 C 2.972799 0.602112 -2.059323 H 3.696894 0.532240 -2.891174 H 3.449670 0.928227 -1.112536 H 2.481568 -0.374102 -1.950602 Methanol-30water-NPT-pos-1_05117 FINAL SINGLE POINT ENERGY -115.607432678996 Magnitude (Debye) : 1.88934 O 2.019697 1.647001 -2.442111 H 1.425686 1.218122 -3.098857 C 2.974512 0.597856 -2.058565 H 3.673036 0.524739 -2.894362 H 3.433288 0.931584 -1.111844 H 2.492509 -0.375787 -1.945878 Methanol-30water-NPT-pos-1_05118 FINAL SINGLE POINT ENERGY -115.607406695164 Magnitude (Debye) : 1.90100 O 2.024310 1.645624 -2.444706 H 1.433533 1.216822 -3.080347 C 2.975539 0.594532 -2.058194 H 3.652804 0.515635 -2.893783 H 3.415234 0.931769 -1.115584 H 2.501512 -0.375077 -1.939337 Methanol-30water-NPT-pos-1_05119 FINAL SINGLE POINT ENERGY -115.606909045342 Magnitude (Debye) : 1.90254 O 2.029240 1.643720 -2.446904 H 1.438457 1.217369 -3.063413 C 2.975623 0.592214 -2.058129 H 3.639812 0.504821 -2.892138 H 3.397995 0.929519 -1.121514 H 2.506891 -0.373703 -1.930795 Methanol-30water-NPT-pos-1_05120 FINAL SINGLE POINT ENERGY -115.606652195973 Magnitude (Debye) : 1.89267 O 2.034630 1.641455 -2.448470 H 1.436543 1.217256 -3.052039 C 2.974549 0.590884 -2.058385 H 3.636489 0.492240 -2.891414 H 3.384196 0.925984 -1.126599 H 2.507323 -0.373064 -1.920300 Methanol-30water-NPT-pos-1_05121 FINAL SINGLE POINT ENERGY -115.607174341273 Magnitude (Debye) : 1.87161 O 2.040490 1.638914 -2.449342 H 1.426288 1.215559 -3.047606 C 2.972230 0.590418 -2.059072 H 3.643243 0.477995 -2.891810 H 3.376027 0.922307 -1.128102 H 2.502206 -0.373631 -1.908205 Methanol-30water-NPT-pos-1_05122 FINAL SINGLE POINT ENERGY -115.607949739842 Magnitude (Debye) : 1.84141 O 2.046639 1.636059 -2.449684 H 1.409725 1.213624 -3.048060 C 2.968755 0.590604 -2.060319 H 3.658351 0.462430 -2.891593 H 3.374632 0.919140 -1.124831 H 2.491819 -0.374742 -1.895171 Methanol-30water-NPT-pos-1_05123 FINAL SINGLE POINT ENERGY -115.608288487818 Magnitude (Debye) : 1.80542 O 2.052784 1.632800 -2.449795 H 1.391214 1.214077 -3.049404 C 2.964374 0.591193 -2.062154 H 3.678639 0.446116 -2.888007 H 3.379787 0.916382 -1.117807 H 2.477185 -0.374904 -1.882061 Methanol-30water-NPT-pos-1_05124 FINAL SINGLE POINT ENERGY -115.608227859215 Magnitude (Debye) : 1.76702 O 2.058651 1.629093 -2.449967 H 1.375197 1.219233 -3.047914 C 2.959436 0.591939 -2.064443 H 3.700486 0.429745 -2.878525 H 3.390050 0.913345 -1.109816 H 2.459739 -0.372420 -1.869786 Methanol-30water-NPT-pos-1_05125 FINAL SINGLE POINT ENERGY -115.608333482763 Magnitude (Debye) : 1.72856 O 2.064063 1.624996 -2.450392 H 1.364587 1.230126 -3.041495 C 2.954303 0.592622 -2.066918 H 3.720664 0.413979 -2.861752 H 3.403270 0.909188 -1.104181 H 2.440946 -0.366029 -1.859137 Methanol-30water-NPT-pos-1_05126 FINAL SINGLE POINT ENERGY -115.608853398214 Magnitude (Debye) : 1.69110 O 2.068975 1.620683 -2.451138 H 1.360053 1.246261 -3.030079 C 2.949293 0.593052 -2.069250 H 3.736879 0.399310 -2.837827 H 3.417164 0.903325 -1.103557 H 2.422002 -0.355344 -1.850656 Methanol-30water-NPT-pos-1_05127 FINAL SINGLE POINT ENERGY -115.609383804464 Magnitude (Debye) : 1.65518 O 2.073468 1.616424 -2.452145 H 1.359889 1.265749 -3.015530 C 2.944628 0.593077 -2.071104 H 3.748057 0.385945 -2.808454 H 3.429772 0.895659 -1.109171 H 2.403646 -0.341028 -1.844559 Methanol-30water-NPT-pos-1_05128 FINAL SINGLE POINT ENERGY -115.609245043818 Magnitude (Debye) : 1.62189 O 2.077731 1.612554 -2.453255 H 1.360405 1.285769 -3.001133 C 2.940414 0.592585 -2.072192 H 3.754415 0.373736 -2.776692 H 3.439734 0.886638 -1.120526 H 2.386099 -0.324724 -1.840721 Methanol-30water-NPT-pos-1_05129 FINAL SINGLE POINT ENERGY -115.608259608914 Magnitude (Debye) : 1.59306 O 2.081980 1.609410 -2.454289 H 1.357285 1.303420 -2.990449 C 2.936632 0.591500 -2.072306 H 3.757285 0.362165 -2.746509 H 3.446459 0.877202 -1.135447 H 2.369153 -0.308754 -1.838720 Methanol-30water-NPT-pos-1_05130 FINAL SINGLE POINT ENERGY -115.606866013086 Magnitude (Debye) : 1.57043 O 2.086332 1.607260 -2.455156 H 1.347972 1.316827 -2.985557 C 2.933173 0.589767 -2.071362 H 3.758560 0.350473 -2.722032 H 3.450130 0.868625 -1.150458 H 2.352409 -0.295593 -1.837967 Methanol-30water-NPT-pos-1_05131 FINAL SINGLE POINT ENERGY -115.605491276201 Magnitude (Debye) : 1.55500 O 2.090698 1.606249 -2.455936 H 1.333575 1.325767 -2.985848 C 2.929894 0.587323 -2.069406 H 3.759778 0.337944 -2.706561 H 3.451508 0.862225 -1.161585 H 2.335623 -0.287225 -1.837875 Methanol-30water-NPT-pos-1_05132 FINAL SINGLE POINT ENERGY -115.604466125590 Magnitude (Debye) : 1.54712 O 2.094824 1.606410 -2.456837 H 1.318324 1.331258 -2.988609 C 2.926702 0.584082 -2.066596 H 3.761203 0.324255 -2.701659 H 3.451468 0.858976 -1.165561 H 2.319026 -0.284587 -1.838012 Methanol-30water-NPT-pos-1_05133 FINAL SINGLE POINT ENERGY -115.604146547233 Magnitude (Debye) : 1.54684 O 2.098444 1.607703 -2.458079 H 1.307187 1.334636 -2.990750 C 2.923607 0.579950 -2.063113 H 3.761516 0.309699 -2.706779 H 3.450426 0.859108 -1.161036 H 2.303442 -0.287350 -1.838173 Methanol-30water-NPT-pos-1_05134 FINAL SINGLE POINT ENERGY -115.604681877886 Magnitude (Debye) : 1.55410 O 2.101401 1.610041 -2.459799 H 1.303722 1.336878 -2.990179 C 2.920710 0.574866 -2.059095 H 3.758376 0.295105 -2.719628 H 3.448018 0.861948 -1.149125 H 2.290092 -0.294141 -1.838323 Methanol-30water-NPT-pos-1_05135 FINAL SINGLE POINT ENERGY -115.605899584818 Magnitude (Debye) : 1.56903 O 2.103691 1.613313 -2.462007 H 1.309051 1.338340 -2.986365 C 2.918130 0.568845 -2.054603 H 3.749423 0.281542 -2.736999 H 3.443304 0.866102 -1.132886 H 2.280198 -0.303061 -1.838480 Methanol-30water-NPT-pos-1_05136 FINAL SINGLE POINT ENERGY -115.607371377597 Magnitude (Debye) : 1.59246 O 2.105470 1.617395 -2.464582 H 1.321642 1.338707 -2.980398 C 2.915937 0.561993 -2.049655 H 3.733150 0.269984 -2.755635 H 3.435325 0.869876 -1.116124 H 2.274563 -0.312252 -1.838603 Methanol-30water-NPT-pos-1_05137 FINAL SINGLE POINT ENERGY -115.608666953799 Magnitude (Debye) : 1.62573 O 2.107013 1.622161 -2.467290 H 1.337687 1.337063 -2.974744 C 2.914097 0.554508 -2.044266 H 3.709379 0.261060 -2.772893 H 3.423626 0.871712 -1.102215 H 2.273269 -0.320346 -1.838518 Methanol-30water-NPT-pos-1_05138 FINAL SINGLE POINT ENERGY -115.609562940858 Magnitude (Debye) : 1.66918 O 2.108639 1.627490 -2.469842 H 1.352312 1.332207 -2.972509 C 2.912473 0.546666 -2.038479 H 3.679387 0.254918 -2.787160 H 3.408560 0.870508 -1.093316 H 2.275553 -0.326715 -1.837897 Methanol-30water-NPT-pos-1_05139 FINAL SINGLE POINT ENERGY -115.610031066253 Magnitude (Debye) : 1.72046 O 2.110577 1.633240 -2.471995 H 1.361813 1.323368 -2.976069 C 2.910838 0.538790 -2.032386 H 3.645763 0.251188 -2.798047 H 3.391365 0.865808 -1.089988 H 2.279869 -0.331529 -1.836283 Methanol-30water-NPT-pos-1_05140 FINAL SINGLE POINT ENERGY -115.609786404419 Magnitude (Debye) : 1.77419 O 2.112845 1.639212 -2.473652 H 1.365800 1.311054 -2.985677 C 2.908905 0.531221 -2.026138 H 3.612002 0.249053 -2.806307 H 3.374073 0.857871 -1.091127 H 2.284134 -0.335574 -1.833165 Methanol-30water-NPT-pos-1_05141 FINAL SINGLE POINT ENERGY -115.608563358030 Magnitude (Debye) : 1.82358 O 2.115247 1.645144 -2.474880 H 1.367304 1.297265 -2.999310 C 2.906372 0.524264 -2.019949 H 3.581818 0.247445 -2.813405 H 3.359257 0.847609 -1.094215 H 2.286156 -0.339853 -1.828095 Methanol-30water-NPT-pos-1_05142 FINAL SINGLE POINT ENERGY -115.606898442064 Magnitude (Debye) : 1.86262 O 2.117511 1.650755 -2.475825 H 1.370739 1.284779 -3.013906 C 2.902972 0.518140 -2.014089 H 3.558248 0.245349 -2.820692 H 3.349554 0.836323 -1.096054 H 2.284170 -0.345027 -1.820831 Methanol-30water-NPT-pos-1_05143 FINAL SINGLE POINT ENERGY -115.605848504702 Magnitude (Debye) : 1.88781 O 2.119425 1.655795 -2.476615 H 1.379651 1.276115 -3.026829 C 2.898533 0.512958 -2.008838 H 3.542864 0.242097 -2.828512 H 3.346980 0.825227 -1.094001 H 2.277294 -0.350933 -1.811440 Methanol-30water-NPT-pos-1_05144 FINAL SINGLE POINT ENERGY -115.605924156088 Magnitude (Debye) : 1.89889 O 2.120914 1.660084 -2.477294 H 1.395512 1.272803 -3.036749 C 2.893027 0.508734 -2.004395 H 3.535504 0.237496 -2.835768 H 3.352233 0.814949 -1.087315 H 2.265696 -0.356451 -1.800317 Methanol-30water-NPT-pos-1_05145 FINAL SINGLE POINT ENERGY -115.606679741339 Magnitude (Debye) : 1.89841 O 2.122054 1.663530 -2.477794 H 1.417388 1.275029 -3.044001 C 2.886570 0.505437 -2.000807 H 3.534611 0.231737 -2.840288 H 3.364384 0.805345 -1.077689 H 2.250398 -0.359808 -1.788112 Methanol-30water-NPT-pos-1_05146 FINAL SINGLE POINT ENERGY -115.607320705721 Magnitude (Debye) : 1.89057 O 2.123050 1.666130 -2.477937 H 1.442176 1.281613 -3.050605 C 2.879386 0.503027 -1.997965 H 3.537921 0.225172 -2.839686 H 3.381189 0.795777 -1.068501 H 2.232827 -0.359172 -1.775573 Methanol-30water-NPT-pos-1_05147 FINAL SINGLE POINT ENERGY -115.607632196646 Magnitude (Debye) : 1.87952 O 2.124181 1.667959 -2.477470 H 1.465496 1.290401 -3.059792 C 2.871733 0.501473 -1.995669 H 3.543122 0.218104 -2.832218 H 3.399806 0.785599 -1.063371 H 2.214347 -0.353217 -1.763391 Methanol-30water-NPT-pos-1_05148 FINAL SINGLE POINT ENERGY -115.608055378177 Magnitude (Debye) : 1.86799 O 2.125691 1.669116 -2.476155 H 1.483479 1.299270 -3.074689 C 2.863861 0.500764 -1.993699 H 3.548334 0.210646 -2.817327 H 3.417515 0.774550 -1.064906 H 2.195922 -0.341517 -1.752068 Methanol-30water-NPT-pos-1_05149 FINAL SINGLE POINT ENERGY -115.608803309359 Magnitude (Debye) : 1.85645 O 2.127659 1.669665 -2.473905 H 1.494896 1.307375 -3.096389 C 2.855969 0.500901 -1.991870 H 3.552383 0.202644 -2.795860 H 3.432239 0.762918 -1.074020 H 2.177944 -0.324683 -1.741835 Methanol-30water-NPT-pos-1_05150 FINAL SINGLE POINT ENERGY -115.609263964266 Magnitude (Debye) : 1.84308 O 2.129965 1.669610 -2.470860 H 1.501899 1.315617 -3.122918 C 2.848197 0.501900 -1.990067 H 3.554892 0.193651 -2.769987 H 3.442849 0.751551 -1.089728 H 2.160240 -0.304273 -1.732622 Methanol-30water-NPT-pos-1_05151 FINAL SINGLE POINT ENERGY -115.608900770122 Magnitude (Debye) : 1.82474 O 2.132375 1.668946 -2.467324 H 1.508557 1.325821 -3.150202 C 2.840603 0.503764 -1.988252 H 3.556147 0.182991 -2.742847 H 3.449282 0.741756 -1.109280 H 2.142255 -0.282473 -1.724109 Methanol-30water-NPT-pos-1_05152 FINAL SINGLE POINT ENERGY -115.607960747522 Magnitude (Debye) : 1.79861 O 2.134670 1.667719 -2.463635 H 1.518681 1.339520 -3.174048 C 2.833171 0.506449 -1.986465 H 3.556719 0.169921 -2.717885 H 3.452442 0.735100 -1.128647 H 2.123392 -0.261580 -1.715837 Methanol-30water-NPT-pos-1_05153 FINAL SINGLE POINT ENERGY -115.607290132203 Magnitude (Debye) : 1.76376 O 2.136721 1.666063 -2.460059 H 1.534433 1.357232 -3.191662 C 2.825845 0.509829 -1.984797 H 3.556892 0.153923 -2.697991 H 3.453766 0.733094 -1.143474 H 2.103456 -0.243428 -1.707384 Methanol-30water-NPT-pos-1_05154 FINAL SINGLE POINT ENERGY -115.607408515859 Magnitude (Debye) : 1.72196 O 2.138511 1.664187 -2.456732 H 1.555868 1.378309 -3.202401 C 2.818597 0.513678 -1.983318 H 3.556162 0.135037 -2.684746 H 3.454430 0.736776 -1.150442 H 2.082975 -0.228968 -1.698504 Methanol-30water-NPT-pos-1_05155 FINAL SINGLE POINT ENERGY -115.608031879867 Magnitude (Debye) : 1.67759 O 2.140123 1.662350 -2.453633 H 1.581054 1.401134 -3.207994 C 2.811492 0.517692 -1.982006 H 3.553146 0.114056 -2.678142 H 3.454544 0.746355 -1.148482 H 2.063221 -0.218203 -1.689177 Methanol-30water-NPT-pos-1_05156 FINAL SINGLE POINT ENERGY -115.608451420489 Magnitude (Debye) : 1.63691 O 2.141704 1.660829 -2.450603 H 1.606681 1.423551 -3.212207 C 2.804700 0.521540 -1.980702 H 3.546011 0.092431 -2.676870 H 3.452930 0.761088 -1.139075 H 2.045879 -0.210458 -1.679537 Methanol-30water-NPT-pos-1_05157 FINAL SINGLE POINT ENERGY -115.608526241700 Magnitude (Debye) : 1.60642 O 2.143393 1.659873 -2.447426 H 1.629279 1.443517 -3.219530 C 2.798434 0.524922 -1.979151 H 3.533162 0.071940 -2.678983 H 3.447707 0.779482 -1.125437 H 2.032546 -0.204806 -1.669754 Methanol-30water-NPT-pos-1_05158 FINAL SINGLE POINT ENERGY -115.608613723134 Magnitude (Debye) : 1.59042 O 2.145234 1.659668 -2.443984 H 1.646877 1.459815 -3.232820 C 2.792873 0.527611 -1.977074 H 3.513831 0.054271 -2.682556 H 3.437221 0.799666 -1.111222 H 2.024290 -0.200445 -1.659925 Methanol-30water-NPT-pos-1_05159 FINAL SINGLE POINT ENERGY -115.608799492005 Magnitude (Debye) : 1.58902 O 2.147117 1.660315 -2.440386 H 1.660021 1.472390 -3.251368 C 2.788114 0.529484 -1.974242 H 3.488407 0.040674 -2.686188 H 3.420766 0.819770 -1.099451 H 2.021370 -0.196940 -1.650003 Methanol-30water-NPT-pos-1_05160 FINAL SINGLE POINT ENERGY -115.608858116759 Magnitude (Debye) : 1.59820 O 2.148826 1.661854 -2.436949 H 1.671135 1.481995 -3.271279 C 2.784141 0.530524 -1.970509 H 3.458464 0.031730 -2.689263 H 3.398895 0.838208 -1.091875 H 2.023172 -0.194297 -1.639780 Methanol-30water-NPT-pos-1_05161 FINAL SINGLE POINT ENERGY -115.608671330421 Magnitude (Debye) : 1.61234 O 2.150136 1.664287 -2.434040 H 1.682914 1.489558 -3.287758 C 2.780831 0.530813 -1.965826 H 3.426562 0.027272 -2.692010 H 3.373434 0.853870 -1.088715 H 2.028320 -0.192887 -1.628928 Methanol-30water-NPT-pos-1_05162 FINAL SINGLE POINT ENERGY -115.608409094297 Magnitude (Debye) : 1.62692 O 2.150886 1.667596 -2.431938 H 1.697085 1.495763 -3.297270 C 2.777962 0.530500 -1.960238 H 3.395811 0.026496 -2.695314 H 3.347256 0.866242 -1.088681 H 2.034965 -0.193253 -1.617103 Methanol-30water-NPT-pos-1_05163 FINAL SINGLE POINT ENERGY -115.608261974032 Magnitude (Debye) : 1.63955 O 2.151013 1.671748 -2.430746 H 1.713935 1.500892 -3.298678 C 2.775252 0.529751 -1.953883 H 3.369249 0.028281 -2.700247 H 3.323853 0.875398 -1.089315 H 2.041215 -0.195817 -1.604098 Methanol-30water-NPT-pos-1_05164 FINAL SINGLE POINT ENERGY -115.608248525501 Magnitude (Debye) : 1.64988 O 2.150553 1.676684 -2.430364 H 1.732341 1.504813 -3.293577 C 2.772418 0.528699 -1.946973 H 3.349145 0.031655 -2.707397 H 3.306641 0.881804 -1.087774 H 2.045587 -0.200584 -1.590003 Methanol-30water-NPT-pos-1_05165 FINAL SINGLE POINT ENERGY -115.608302585424 Magnitude (Debye) : 1.65941 O 2.149620 1.682322 -2.430493 H 1.750094 1.507018 -3.286016 C 2.769242 0.527428 -1.939728 H 3.336505 0.036194 -2.716276 H 3.298101 0.885900 -1.081991 H 2.047332 -0.206962 -1.575294 Methanol-30water-NPT-pos-1_05166 FINAL SINGLE POINT ENERGY -115.608403572349 Magnitude (Debye) : 1.67097 O 2.148369 1.688551 -2.430715 H 1.764621 1.506799 -3.281240 C 2.765628 0.526002 -1.932314 H 3.331034 0.042088 -2.725207 H 3.299055 0.887664 -1.071738 H 2.046490 -0.213801 -1.560782 Methanol-30water-NPT-pos-1_05167 FINAL SINGLE POINT ENERGY -115.608607375281 Magnitude (Debye) : 1.68746 O 2.146931 1.695221 -2.430664 H 1.774137 1.503676 -3.283206 C 2.761619 0.524501 -1.924797 H 3.331503 0.049851 -2.731789 H 3.308512 0.886497 -1.058858 H 2.043682 -0.219668 -1.547449 Methanol-30water-NPT-pos-1_05168 FINAL SINGLE POINT ENERGY -115.608773679421 Magnitude (Debye) : 1.71033 O 2.145352 1.702136 -2.430202 H 1.778642 1.497928 -3.292102 C 2.757365 0.523057 -1.917174 H 3.336293 0.059916 -2.733655 H 3.324140 0.881530 -1.046462 H 2.039746 -0.223223 -1.536224 Methanol-30water-NPT-pos-1_05169 FINAL SINGLE POINT ENERGY -115.608661979339 Magnitude (Debye) : 1.73870 O 2.143594 1.709058 -2.429441 H 1.779827 1.490739 -3.304174 C 2.753068 0.521844 -1.909422 H 3.343847 0.072308 -2.729143 H 3.343045 0.872110 -1.037696 H 2.035388 -0.223567 -1.527785 Methanol-30water-NPT-pos-1_05170 FINAL SINGLE POINT ENERGY -115.608415421577 Magnitude (Debye) : 1.76981 O 2.141599 1.715745 -2.428605 H 1.779979 1.483765 -3.314063 C 2.748930 0.521071 -1.901544 H 3.352955 0.086509 -2.717709 H 3.362466 0.858156 -1.034725 H 2.030931 -0.220448 -1.522434 Methanol-30water-NPT-pos-1_05171 FINAL SINGLE POINT ENERGY -115.608389853482 Magnitude (Debye) : 1.80017 O 2.139339 1.721991 -2.427869 H 1.780895 1.478514 -3.317434 C 2.745112 0.520959 -1.893593 H 3.362896 0.101462 -2.700075 H 3.380259 0.840315 -1.038185 H 2.026221 -0.214310 -1.520062 Methanol-30water-NPT-pos-1_05172 FINAL SINGLE POINT ENERGY -115.608607153955 Magnitude (Debye) : 1.82660 O 2.136856 1.727656 -2.427268 H 1.783327 1.475883 -3.312475 C 2.741705 0.521715 -1.885672 H 3.373427 0.115704 -2.678124 H 3.395158 0.819938 -1.047023 H 2.020693 -0.206169 -1.520220 Methanol-30water-NPT-pos-1_05173 FINAL SINGLE POINT ENERGY -115.608602766732 Magnitude (Debye) : 1.84673 O 2.134254 1.732677 -2.426662 H 1.786861 1.475911 -3.300384 C 2.738710 0.523504 -1.877937 H 3.384620 0.127604 -2.654534 H 3.406872 0.798946 -1.058633 H 2.013592 -0.197328 -1.522269 Methanol-30water-NPT-pos-1_05174 FINAL SINGLE POINT ENERGY -115.607953378683 Magnitude (Debye) : 1.85908 O 2.131694 1.737065 -2.425744 H 1.790025 1.477749 -3.285131 C 2.736036 0.526408 -1.870587 H 3.396525 0.135690 -2.632159 H 3.415934 0.779556 -1.069332 H 2.004329 -0.188984 -1.525581 Methanol-30water-NPT-pos-1_05175 FINAL SINGLE POINT ENERGY -115.606893335703 Magnitude (Debye) : 1.86310 O 2.129358 1.740876 -2.424113 H 1.790767 1.479967 -3.272246 C 2.733544 0.530410 -1.863832 H 3.408767 0.139025 -2.613273 H 3.423221 0.763886 -1.075260 H 1.992831 -0.181863 -1.529709 Methanol-30water-NPT-pos-1_05176 FINAL SINGLE POINT ENERGY -115.606181963391 Magnitude (Debye) : 1.85929 O 2.127395 1.744172 -2.421441 H 1.787431 1.481308 -3.266315 C 2.731125 0.535394 -1.857855 H 3.420281 0.137462 -2.598995 H 3.429184 0.753522 -1.073565 H 1.979734 -0.176032 -1.534452 Methanol-30water-NPT-pos-1_05177 FINAL SINGLE POINT ENERGY -115.606074417123 Magnitude (Debye) : 1.84938 O 2.125856 1.746967 -2.417643 H 1.779852 1.481562 -3.268213 C 2.728775 0.541178 -1.852753 H 3.429410 0.131701 -2.589150 H 3.433172 0.749246 -1.063374 H 1.966285 -0.170983 -1.539774 Methanol-30water-NPT-pos-1_05178 FINAL SINGLE POINT ENERGY -115.606122186730 Magnitude (Debye) : 1.83578 O 2.124684 1.749223 -2.412928 H 1.769612 1.481776 -3.274558 C 2.726595 0.547553 -1.848515 H 3.434342 0.123088 -2.582599 H 3.433379 0.751030 -1.045970 H 1.954002 -0.165919 -1.545657 Methanol-30water-NPT-pos-1_05179 FINAL SINGLE POINT ENERGY -115.606161061911 Magnitude (Debye) : 1.82049 O 2.123762 1.750892 -2.407654 H 1.759153 1.483571 -3.279969 C 2.724739 0.554312 -1.845038 H 3.433679 0.113280 -2.577796 H 3.427500 0.758266 -1.024115 H 1.944246 -0.160101 -1.551959 Methanol-30water-NPT-pos-1_05180 FINAL SINGLE POINT ENERGY -115.606583292300 Magnitude (Debye) : 1.80437 O 2.122982 1.751973 -2.402156 H 1.750625 1.488255 -3.279877 C 2.723330 0.561283 -1.842171 H 3.426868 0.103896 -2.573333 H 3.413628 0.770049 -1.001019 H 1.937868 -0.153124 -1.558343 Methanol-30water-NPT-pos-1_05181 FINAL SINGLE POINT ENERGY -115.607733188469 Magnitude (Debye) : 1.78735 O 2.122285 1.752541 -2.396646 H 1.745173 1.496318 -3.272179 C 2.722407 0.568335 -1.839751 H 3.414423 0.096232 -2.568313 H 3.390910 0.785400 -0.979454 H 1.935008 -0.145057 -1.564279 Methanol-30water-NPT-pos-1_05182 FINAL SINGLE POINT ENERGY -115.609265414738 Magnitude (Debye) : 1.76905 O 2.121671 1.752752 -2.391169 H 1.742683 1.507323 -3.257731 C 2.721894 0.575381 -1.837624 H 3.397919 0.091072 -2.562537 H 3.359825 0.803421 -0.961185 H 1.935077 -0.136454 -1.569113 Methanol-30water-NPT-pos-1_05183 FINAL SINGLE POINT ENERGY -115.610395813507 Magnitude (Debye) : 1.74924 O 2.121191 1.752816 -2.385610 H 1.741827 1.520057 -3.240114 C 2.721602 0.582369 -1.835657 H 3.379800 0.088620 -2.556492 H 3.322169 0.823382 -0.946682 H 1.936907 -0.128219 -1.572170 Methanol-30water-NPT-pos-1_05184 FINAL SINGLE POINT ENERGY -115.610594261514 Magnitude (Debye) : 1.72799 O 2.120915 1.752976 -2.379753 H 1.740482 1.532924 -3.224565 C 2.721244 0.589261 -1.833746 H 3.362994 0.088584 -2.551120 H 3.280783 0.844754 -0.935122 H 1.939079 -0.121363 -1.572907 Methanol-30water-NPT-pos-1_05185 FINAL SINGLE POINT ENERGY -115.610134907614 Magnitude (Debye) : 1.70565 O 2.120885 1.753455 -2.373419 H 1.736704 1.544572 -3.215757 C 2.720497 0.595998 -1.831826 H 3.350358 0.090444 -2.547382 H 3.239070 0.867171 -0.924729 H 1.940343 -0.116704 -1.571061 Methanol-30water-NPT-pos-1_05186 FINAL SINGLE POINT ENERGY -115.609437741754 Magnitude (Debye) : 1.68274 O 2.121043 1.754418 -2.366635 H 1.729957 1.554521 -3.215153 C 2.719073 0.602473 -1.829858 H 3.344066 0.093836 -2.545694 H 3.200324 0.890266 -0.913539 H 1.940007 -0.114596 -1.566758 Methanol-30water-NPT-pos-1_05187 FINAL SINGLE POINT ENERGY -115.608533001730 Magnitude (Debye) : 1.66003 O 2.121218 1.755960 -2.359684 H 1.721581 1.563262 -3.220111 C 2.716791 0.608532 -1.827798 H 3.345146 0.098882 -2.545520 H 3.167063 0.913435 -0.900371 H 1.938129 -0.114816 -1.560534 Methanol-30water-NPT-pos-1_05188 FINAL SINGLE POINT ENERGY -115.607443489268 Magnitude (Debye) : 1.63849 O 2.121180 1.758127 -2.352990 H 1.713997 1.571738 -3.225693 C 2.713621 0.614005 -1.825553 H 3.353370 0.106234 -2.545357 H 3.140665 0.935643 -0.885515 H 1.935433 -0.116650 -1.553237 Methanol-30water-NPT-pos-1_05189 FINAL SINGLE POINT ENERGY -115.606550914627 Magnitude (Debye) : 1.61913 O 2.120728 1.760952 -2.346940 H 1.709443 1.580740 -3.227353 C 2.709663 0.618750 -1.822976 H 3.367530 0.116811 -2.543166 H 3.121447 0.955466 -0.870640 H 1.932998 -0.119139 -1.545870 Methanol-30water-NPT-pos-1_05190 FINAL SINGLE POINT ENERGY -115.606358485310 Magnitude (Debye) : 1.60292 O 2.119743 1.764465 -2.341769 H 1.709117 1.590584 -3.222699 C 2.705114 0.622692 -1.819897 H 3.385879 0.131409 -2.536982 H 3.109025 0.971377 -0.858041 H 1.931877 -0.121388 -1.539412 Methanol-30water-NPT-pos-1_05191 FINAL SINGLE POINT ENERGY -115.606984233172 Magnitude (Debye) : 1.59080 O 2.118206 1.768695 -2.337515 H 1.712862 1.601061 -3.212133 C 2.700213 0.625844 -1.816164 H 3.406580 0.150371 -2.525422 H 3.102671 0.982118 -0.849709 H 1.932754 -0.122828 -1.534665 Methanol-30water-NPT-pos-1_05192 FINAL SINGLE POINT ENERGY -115.608077934928 Magnitude (Debye) : 1.58388 O 2.116183 1.773660 -2.334011 H 1.719225 1.611502 -3.198770 C 2.695203 0.628300 -1.811681 H 3.428029 0.173421 -2.507991 H 3.101553 0.986984 -0.846655 H 1.935741 -0.123380 -1.532157 Methanol-30water-NPT-pos-1_05193 FINAL SINGLE POINT ENERGY -115.609122953080 Magnitude (Debye) : 1.58345 O 2.113798 1.779362 -2.330938 H 1.725915 1.620959 -3.187564 C 2.690301 0.630225 -1.806429 H 3.449072 0.199668 -2.485175 H 3.104865 0.985980 -0.848579 H 1.940332 -0.123503 -1.532110 Methanol-30water-NPT-pos-1_05194 FINAL SINGLE POINT ENERGY -115.609925777130 Magnitude (Debye) : 1.59018 O 2.111175 1.785766 -2.327958 H 1.730786 1.628552 -3.183305 C 2.685682 0.631836 -1.800474 H 3.469100 0.227711 -2.458376 H 3.111875 0.979839 -0.853846 H 1.945537 -0.124094 -1.534469 Methanol-30water-NPT-pos-1_05195 FINAL SINGLE POINT ENERGY -115.610339274579 Magnitude (Debye) : 1.60312 O 2.108368 1.792788 -2.324884 H 1.733051 1.633893 -3.187939 C 2.681470 0.633367 -1.793962 H 3.487994 0.255854 -2.429689 H 3.121892 0.969904 -0.859779 H 1.950176 -0.126228 -1.539005 Methanol-30water-NPT-pos-1_05196 FINAL SINGLE POINT ENERGY -115.610053287103 Magnitude (Debye) : 1.61995 O 2.105334 1.800284 -2.321773 H 1.733796 1.637288 -3.199248 C 2.677738 0.635038 -1.787081 H 3.505902 0.282372 -2.401538 H 3.134124 0.957848 -0.863284 H 1.953282 -0.130760 -1.545450 Methanol-30water-NPT-pos-1_05197 FINAL SINGLE POINT ENERGY -115.609073544228 Magnitude (Debye) : 1.63825 O 2.101980 1.808071 -2.318838 H 1.735226 1.639509 -3.212272 C 2.674531 0.637025 -1.780012 H 3.522879 0.305802 -2.376210 H 3.147424 0.945274 -0.861759 H 1.954485 -0.137919 -1.553610 Methanol-30water-NPT-pos-1_05198 FINAL SINGLE POINT ENERGY -115.607958331580 Magnitude (Debye) : 1.65656 O 2.098233 1.815957 -2.316295 H 1.739440 1.641363 -3.221985 C 2.671907 0.639445 -1.772880 H 3.538549 0.325170 -2.355428 H 3.160070 0.933349 -0.853955 H 1.954176 -0.147088 -1.563418 Methanol-30water-NPT-pos-1_05199 FINAL SINGLE POINT ENERGY -115.607249590398 Magnitude (Debye) : 1.67461 O 2.094092 1.823769 -2.314243 H 1.747610 1.643363 -3.225238 C 2.669964 0.642363 -1.765732 H 3.551967 0.340093 -2.340102 H 3.169783 0.922673 -0.840332 H 1.953366 -0.156907 -1.574873 Methanol-30water-NPT-pos-1_05200 FINAL SINGLE POINT ENERGY -115.607130523547 Magnitude (Debye) : 1.69307 O 2.089636 1.831361 -2.312623 H 1.759734 1.645590 -3.221568 C 2.668828 0.645803 -1.758573 H 3.561807 0.350733 -2.330323 H 3.174094 0.913406 -0.822708 H 1.953296 -0.165654 -1.587939 Methanol-30water-NPT-pos-1_05201 FINAL SINGLE POINT ENERGY -115.607433347463 Magnitude (Debye) : 1.71324 O 2.085005 1.838627 -2.311211 H 1.774730 1.647674 -3.213243 C 2.668610 0.649764 -1.751401 H 3.566760 0.357651 -2.325552 H 3.170916 0.905515 -0.803475 H 1.954994 -0.171728 -1.602453 Methanol-30water-NPT-pos-1_05202 FINAL SINGLE POINT ENERGY -115.607955850654 Magnitude (Debye) : 1.73650 O 2.080370 1.845492 -2.309665 H 1.790811 1.648889 -3.204610 C 2.669357 0.654245 -1.744249 H 3.565983 0.361644 -2.324881 H 3.159033 0.898988 -0.784798 H 1.958940 -0.174057 -1.618084 Methanol-30water-NPT-pos-1_05203 FINAL SINGLE POINT ENERGY -115.608649333949 Magnitude (Debye) : 1.76342 O 2.075889 1.851903 -2.307625 H 1.806167 1.648433 -3.200479 C 2.671021 0.659255 -1.737207 H 3.559423 0.363590 -2.327284 H 3.138369 0.893953 -0.768032 H 1.964898 -0.172341 -1.634360 Methanol-30water-NPT-pos-1_05204 FINAL SINGLE POINT ENERGY -115.609417779137 Magnitude (Debye) : 1.79294 O 2.071659 1.857808 -2.304878 H 1.819763 1.645927 -3.203650 C 2.673451 0.664819 -1.730427 H 3.547962 0.364335 -2.331800 H 3.110012 0.890711 -0.753437 H 1.971938 -0.167087 -1.650723 Methanol-30water-NPT-pos-1_05205 FINAL SINGLE POINT ENERGY -115.609794306539 Magnitude (Debye) : 1.82231 O 2.067695 1.863128 -2.301468 H 1.831731 1.641814 -3.213162 C 2.676405 0.670973 -1.724113 H 3.533346 0.364632 -2.337633 H 3.075987 0.889686 -0.740194 H 1.978640 -0.159440 -1.666607 Methanol-30water-NPT-pos-1_05206 FINAL SINGLE POINT ENERGY -115.609361527016 Magnitude (Debye) : 1.84775 O 2.063957 1.867770 -2.297666 H 1.842986 1.637272 -3.224897 C 2.679582 0.677744 -1.718486 H 3.517917 0.365116 -2.344140 H 3.038838 0.891307 -0.726798 H 1.983448 -0.150813 -1.681502 Methanol-30water-NPT-pos-1_05207 FINAL SINGLE POINT ENERGY -115.608364526619 Magnitude (Debye) : 1.86549 O 2.060400 1.871654 -2.293815 H 1.854468 1.633693 -3.233922 C 2.682663 0.685133 -1.713731 H 3.504185 0.366330 -2.350728 H 3.001083 0.895832 -0.711832 H 1.985139 -0.142405 -1.694995 Methanol-30water-NPT-pos-1_05208 FINAL SINGLE POINT ENERGY -115.607438226697 Magnitude (Debye) : 1.87283 O 2.057006 1.874744 -2.290195 H 1.866644 1.632180 -3.236618 C 2.685352 0.693092 -1.709937 H 3.494334 0.368777 -2.356686 H 2.964761 0.903182 -0.694879 H 1.983224 -0.134794 -1.706765 Methanol-30water-NPT-pos-1_05209 FINAL SINGLE POINT ENERGY -115.606930406939 Magnitude (Debye) : 1.86901 O 2.053789 1.877065 -2.286954 H 1.879373 1.633261 -3.231775 C 2.687409 0.701519 -1.707065 H 3.489816 0.372978 -2.361049 H 2.931266 0.912874 -0.677018 H 1.978134 -0.127797 -1.716560 Methanol-30water-NPT-pos-1_05210 FINAL SINGLE POINT ENERGY -115.606705280742 Magnitude (Debye) : 1.85544 O 2.050793 1.878695 -2.284076 H 1.891977 1.636804 -3.220885 C 2.688655 0.710271 -1.704981 H 3.491160 0.379475 -2.362585 H 2.901495 0.924132 -0.660531 H 1.971074 -0.120677 -1.724196 Methanol-30water-NPT-pos-1_05211 FINAL SINGLE POINT ENERGY -115.606517695446 Magnitude (Debye) : 1.83522 O 2.048068 1.879768 -2.281398 H 1.903430 1.642085 -3.207847 C 2.688972 0.719181 -1.703503 H 3.498045 0.388781 -2.359944 H 2.876093 0.936101 -0.648010 H 1.963659 -0.112561 -1.729565 Methanol-30water-NPT-pos-1_05212 FINAL SINGLE POINT ENERGY -115.606442767424 Magnitude (Debye) : 1.81218 O 2.045657 1.880447 -2.278684 H 1.912627 1.648050 -3.197856 C 2.688302 0.728083 -1.702468 H 3.509556 0.401286 -2.351919 H 2.855628 0.948067 -0.641387 H 1.957477 -0.102875 -1.732671 Methanol-30water-NPT-pos-1_05213 FINAL SINGLE POINT ENERGY -115.606780409960 Magnitude (Debye) : 1.78957 O 2.043576 1.880901 -2.275758 H 1.918744 1.653825 -3.195217 C 2.686653 0.736833 -1.701756 H 3.524513 0.417162 -2.337718 H 2.840620 0.959600 -0.641285 H 1.953740 -0.091647 -1.733655 Methanol-30water-NPT-pos-1_05214 FINAL SINGLE POINT ENERGY -115.607514671625 Magnitude (Debye) : 1.76889 O 2.041789 1.881263 -2.272657 H 1.921537 1.659233 -3.200949 C 2.684097 0.745323 -1.701309 H 3.541743 0.436299 -2.317145 H 2.831486 0.970627 -0.646763 H 1.953069 -0.079622 -1.732794 Methanol-30water-NPT-pos-1_05215 FINAL SINGLE POINT ENERGY -115.608157894022 Magnitude (Debye) : 1.74956 O 2.040215 1.881625 -2.269663 H 1.921339 1.664861 -3.212154 C 2.680766 0.753483 -1.701116 H 3.560267 0.458295 -2.290689 H 2.828433 0.981408 -0.655468 H 1.955449 -0.068201 -1.730468 Methanol-30water-NPT-pos-1_05216 FINAL SINGLE POINT ENERGY -115.608432305349 Magnitude (Debye) : 1.72964 O 2.038746 1.882063 -2.267191 H 1.918786 1.671579 -3.223800 C 2.676850 0.761280 -1.701183 H 3.579377 0.482490 -2.259487 H 2.831342 0.992433 -0.664226 H 1.960349 -0.059183 -1.727114 Methanol-30water-NPT-pos-1_05217 FINAL SINGLE POINT ENERGY -115.608572083301 Magnitude (Debye) : 1.70724 O 2.037274 1.882658 -2.265620 H 1.914509 1.679985 -3.231227 C 2.672583 0.768708 -1.701473 H 3.598594 0.508043 -2.225183 H 2.839629 1.004211 -0.670048 H 1.967021 -0.054339 -1.723147 Methanol-30water-NPT-pos-1_05218 FINAL SINGLE POINT ENERGY -115.608936848361 Magnitude (Debye) : 1.68164 O 2.035698 1.883508 -2.265185 H 1.908943 1.690138 -3.231815 C 2.668229 0.775776 -1.701849 H 3.617531 0.534039 -2.189713 H 2.852120 1.017016 -0.671233 H 1.974891 -0.054884 -1.718904 Methanol-30water-NPT-pos-1_05219 FINAL SINGLE POINT ENERGY -115.609398951133 Magnitude (Debye) : 1.65374 O 2.033944 1.884720 -2.265927 H 1.902242 1.701545 -3.225650 C 2.664066 0.782483 -1.702051 H 3.635711 0.559606 -2.155056 H 2.867014 1.030719 -0.667975 H 1.983880 -0.061023 -1.714610 Methanol-30water-NPT-pos-1_05220 FINAL SINGLE POINT ENERGY -115.609485881736 Magnitude (Debye) : 1.62588 O 2.031961 1.886395 -2.267696 H 1.894244 1.713255 -3.215497 C 2.660375 0.788805 -1.701737 H 3.652440 0.583988 -2.123035 H 2.882038 1.044817 -0.662071 H 1.994486 -0.071783 -1.710402 Methanol-30water-NPT-pos-1_05221 FINAL SINGLE POINT ENERGY -115.608967514302 Magnitude (Debye) : 1.60157 O 2.029732 1.888621 -2.270195 H 1.884499 1.724035 -3.206070 C 2.657423 0.794694 -1.700568 H 3.666820 0.606585 -2.095196 H 2.894777 1.058632 -0.655963 H 2.007550 -0.085255 -1.706375 Methanol-30water-NPT-pos-1_05222 FINAL SINGLE POINT ENERGY -115.608204147814 Magnitude (Debye) : 1.58453 O 2.027256 1.891445 -2.273091 H 1.872459 1.732661 -3.202260 C 2.655436 0.800092 -1.698285 H 3.677929 0.626946 -2.072758 H 2.903072 1.071538 -0.651727 H 2.023840 -0.099122 -1.702631 Methanol-30water-NPT-pos-1_05223 FINAL SINGLE POINT ENERGY -115.607755530192 Magnitude (Debye) : 1.57747 O 2.024526 1.894856 -2.276173 H 1.857850 1.738278 -3.206623 C 2.654577 0.804969 -1.694764 H 3.685082 0.644759 -2.056601 H 2.905359 1.083138 -0.650413 H 2.043680 -0.111264 -1.699298 Methanol-30water-NPT-pos-1_05224 FINAL SINGLE POINT ENERGY -115.607668109967 Magnitude (Debye) : 1.58105 O 2.021514 1.898777 -2.279457 H 1.841017 1.740614 -3.217768 C 2.654930 0.809342 -1.690037 H 3.688067 0.659843 -2.047239 H 2.900869 1.093347 -0.651781 H 2.066713 -0.120243 -1.696536 Methanol-30water-NPT-pos-1_05225 FINAL SINGLE POINT ENERGY -115.607693831437 Magnitude (Debye) : 1.59415 O 2.018164 1.903077 -2.283143 H 1.822911 1.739874 -3.231193 C 2.656496 0.813295 -1.684289 H 3.687258 0.672164 -2.044796 H 2.889695 1.102411 -0.654358 H 2.091867 -0.125569 -1.694526 Methanol-30water-NPT-pos-1_05226 FINAL SINGLE POINT ENERGY -115.607749460452 Magnitude (Debye) : 1.61473 O 2.014425 1.907602 -2.287459 H 1.804716 1.736454 -3.241735 C 2.659200 0.816977 -1.677828 H 3.683555 0.681865 -2.048963 H 2.872702 1.110832 -0.655804 H 2.117470 -0.127733 -1.693456 Methanol-30water-NPT-pos-1_05227 FINAL SINGLE POINT ENERGY -115.608039174597 Magnitude (Debye) : 1.64051 O 2.010268 1.912196 -2.292544 H 1.787445 1.730697 -3.245653 C 2.662918 0.820589 -1.671024 H 3.678186 0.689280 -2.058970 H 2.851304 1.119209 -0.653622 H 2.141516 -0.127961 -1.693496 Methanol-30water-NPT-pos-1_05228 FINAL SINGLE POINT ENERGY -115.608665400640 Magnitude (Debye) : 1.66919 O 2.005714 1.916717 -2.298380 H 1.771645 1.722747 -3.241651 C 2.667497 0.824353 -1.664229 H 3.672405 0.694932 -2.073578 H 2.827145 1.127959 -0.646151 H 2.162052 -0.127717 -1.694769 Methanol-30water-NPT-pos-1_05229 FINAL SINGLE POINT ENERGY -115.609336078348 Magnitude (Debye) : 1.69877 O 2.000834 1.921052 -2.304788 H 1.757234 1.712449 -3.231108 C 2.672773 0.828483 -1.657702 H 3.667208 0.699490 -2.091124 H 2.801835 1.137057 -0.633449 H 2.177593 -0.128039 -1.697310 Methanol-30water-NPT-pos-1_05230 FINAL SINGLE POINT ENERGY -115.609512230277 Magnitude (Debye) : 1.72808 O 1.995757 1.925120 -2.311449 H 1.743447 1.699280 -3.217707 C 2.678563 0.833133 -1.651575 H 3.663152 0.703686 -2.109631 H 2.776857 1.145951 -0.617489 H 2.187443 -0.129007 -1.701019 Methanol-30water-NPT-pos-1_05231 FINAL SINGLE POINT ENERGY -115.608960446456 Magnitude (Debye) : 1.75690 O 1.990642 1.928867 -2.317974 H 1.729057 1.682433 -3.206217 C 2.684650 0.838378 -1.645893 H 3.660358 0.708220 -2.127000 H 2.753599 1.153765 -0.601469 H 2.191769 -0.129627 -1.705649 Methanol-30water-NPT-pos-1_05232 FINAL SINGLE POINT ENERGY -115.608046921803 Magnitude (Debye) : 1.78560 O 1.985637 1.932240 -2.324045 H 1.712954 1.661224 -3.200323 C 2.690771 0.844211 -1.640681 H 3.658664 0.713664 -2.141234 H 2.733382 1.159645 -0.588650 H 2.191427 -0.128203 -1.710818 Methanol-30water-NPT-pos-1_05233 FINAL SINGLE POINT ENERGY -115.607139067726 Magnitude (Debye) : 1.81455 O 1.980833 1.935157 -2.329555 H 1.694889 1.635755 -3.200462 C 2.696643 0.850573 -1.636005 H 3.657880 0.720402 -2.150686 H 2.717410 1.163084 -0.581328 H 2.187638 -0.122998 -1.716087 Methanol-30water-NPT-pos-1_05234 FINAL SINGLE POINT ENERGY -115.606301166564 Magnitude (Debye) : 1.84347 O 1.976246 1.937484 -2.334631 H 1.675768 1.607295 -3.203537 C 2.701986 0.857391 -1.631998 H 3.658001 0.728606 -2.154256 H 2.706657 1.164111 -0.580208 H 2.181669 -0.112836 -1.721031 Methanol-30water-NPT-pos-1_05235 FINAL SINGLE POINT ENERGY -115.605594870278 Magnitude (Debye) : 1.87112 O 1.971844 1.939066 -2.339519 H 1.657202 1.577984 -3.204819 C 2.706549 0.864609 -1.628857 H 3.659325 0.738239 -2.151515 H 2.701761 1.163331 -0.584219 H 2.174576 -0.097491 -1.725314 Methanol-30water-NPT-pos-1_05236 FINAL SINGLE POINT ENERGY -115.605289472980 Magnitude (Debye) : 1.89525 O 1.967593 1.939770 -2.344443 H 1.640771 1.550101 -3.200264 C 2.710132 0.872203 -1.626819 H 3.662441 0.749095 -2.142723 H 2.702950 1.161846 -0.590750 H 2.167057 -0.077819 -1.728734 Methanol-30water-NPT-pos-1_05237 FINAL SINGLE POINT ENERGY -115.605622942463 Magnitude (Debye) : 1.91303 O 1.963497 1.939532 -2.349510 H 1.627411 1.525343 -3.187967 C 2.712615 0.880193 -1.626106 H 3.668071 0.760847 -2.128734 H 2.710043 1.161021 -0.596403 H 2.159420 -0.055645 -1.731232 Methanol-30water-NPT-pos-1_05238 FINAL SINGLE POINT ENERGY -115.606511032575 Magnitude (Debye) : 1.92182 O 1.959615 1.938387 -2.354686 H 1.617070 1.504329 -3.168678 C 2.713963 0.888641 -1.626848 H 3.676786 0.773114 -2.110793 H 2.722500 1.162116 -0.598232 H 2.151680 -0.033422 -1.732840 Methanol-30water-NPT-pos-1_05239 FINAL SINGLE POINT ENERGY -115.607466276165 Magnitude (Debye) : 1.92005 O 1.956069 1.936471 -2.359793 H 1.608564 1.486346 -3.145665 C 2.714236 0.897635 -1.629004 H 3.688663 0.785530 -2.090283 H 2.739471 1.165901 -0.595067 H 2.143792 -0.013679 -1.733600 Methanol-30water-NPT-pos-1_05240 FINAL SINGLE POINT ENERGY -115.607985383203 Magnitude (Debye) : 1.90791 O 1.953017 1.934003 -2.364560 H 1.599789 1.469527 -3.123814 C 2.713571 0.907248 -1.632331 H 3.702999 0.797784 -2.068514 H 2.759786 1.172483 -0.588121 H 2.135968 0.001635 -1.733449 Methanol-30water-NPT-pos-1_05241 FINAL SINGLE POINT ENERGY -115.607966191955 Magnitude (Debye) : 1.88741 O 1.950603 1.931217 -2.368728 H 1.588483 1.451740 -3.107749 C 2.712158 0.917479 -1.636441 H 3.718283 0.809634 -2.046650 H 2.781945 1.181447 -0.580406 H 2.128931 0.011671 -1.732165 Methanol-30water-NPT-pos-1_05242 FINAL SINGLE POINT ENERGY -115.607548950080 Magnitude (Debye) : 1.86176 O 1.948882 1.928270 -2.372204 H 1.573424 1.432082 -3.099493 C 2.710214 0.928221 -1.640908 H 3.732494 0.820894 -2.025783 H 2.804181 1.192199 -0.575390 H 2.123945 0.016810 -1.729386 Methanol-30water-NPT-pos-1_05243 FINAL SINGLE POINT ENERGY -115.606739330197 Magnitude (Debye) : 1.83424 O 1.947773 1.925187 -2.375136 H 1.555194 1.411846 -3.097405 C 2.707962 0.939266 -1.645354 H 3.743612 0.831410 -2.007053 H 2.824634 1.204277 -0.575735 H 2.122545 0.018364 -1.724719 Methanol-30water-NPT-pos-1_05244 FINAL SINGLE POINT ENERGY -115.605693556619 Magnitude (Debye) : 1.80703 O 1.947088 1.921901 -2.377828 H 1.535788 1.393925 -3.097475 C 2.705609 0.950342 -1.649505 H 3.750142 0.841040 -1.991721 H 2.841574 1.217530 -0.582551 H 2.126104 0.018021 -1.717854 Methanol-30water-NPT-pos-1_05245 FINAL SINGLE POINT ENERGY -115.604946584581 Magnitude (Debye) : 1.78109 O 1.946604 1.918349 -2.380609 H 1.517492 1.381269 -3.095637 C 2.703339 0.961159 -1.653196 H 3.751476 0.849656 -1.981139 H 2.853623 1.232182 -0.595160 H 2.135438 0.017298 -1.708654 Methanol-30water-NPT-pos-1_05246 FINAL SINGLE POINT ENERGY -115.604989865702 Magnitude (Debye) : 1.75684 O 1.946128 1.914552 -2.383724 H 1.501895 1.375644 -3.089409 C 2.701312 0.971446 -1.656372 H 3.748018 0.857157 -1.976623 H 2.859946 1.248799 -0.611287 H 2.150570 0.017155 -1.697189 Methanol-30water-NPT-pos-1_05247 FINAL SINGLE POINT ENERGY -115.605826747526 Magnitude (Debye) : 1.73477 O 1.945537 1.910637 -2.387295 H 1.489354 1.377077 -3.078550 C 2.699665 0.980986 -1.659068 H 3.741062 0.863504 -1.979254 H 2.860367 1.268158 -0.627606 H 2.170687 0.017817 -1.683716 Methanol-30water-NPT-pos-1_05248 FINAL SINGLE POINT ENERGY -115.607014636139 Magnitude (Debye) : 1.71569 O 1.944794 1.906835 -2.391311 H 1.478794 1.383810 -3.065073 C 2.698520 0.989632 -1.661360 H 3.732415 0.868767 -1.989639 H 2.855352 1.291007 -0.640698 H 2.194268 0.018810 -1.668607 Methanol-30water-NPT-pos-1_05249 FINAL SINGLE POINT ENERGY -115.608116214702 Magnitude (Debye) : 1.70054 O 1.943935 1.903434 -2.395644 H 1.467896 1.392715 -3.052649 C 2.697995 0.997323 -1.663291 H 3.723856 0.873173 -2.007685 H 2.845862 1.317706 -0.648266 H 2.219355 0.019209 -1.652256 Methanol-30water-NPT-pos-1_05250 FINAL SINGLE POINT ENERGY -115.608985531267 Magnitude (Debye) : 1.69011 O 1.943019 1.900697 -2.400117 H 1.453925 1.400352 -3.045186 C 2.698207 1.004072 -1.664822 H 3.716575 0.877117 -2.032458 H 2.833136 1.347877 -0.650109 H 2.243925 0.018080 -1.634998 Methanol-30water-NPT-pos-1_05251 FINAL SINGLE POINT ENERGY -115.609531479154 Magnitude (Debye) : 1.68445 O 1.942040 1.898755 -2.404633 H 1.435260 1.404573 -3.044735 C 2.699269 1.009949 -1.665832 H 3.710861 0.881122 -2.062200 H 2.818568 1.380286 -0.648215 H 2.266273 0.014992 -1.617088 Methanol-30water-NPT-pos-1_05252 FINAL SINGLE POINT ENERGY -115.609377720500 Magnitude (Debye) : 1.68236 O 1.940863 1.897560 -2.409258 H 1.412660 1.405566 -3.050126 C 2.701268 1.015037 -1.666193 H 3.706175 0.885737 -2.094527 H 2.803668 1.413070 -0.645864 H 2.285275 0.010374 -1.598742 Methanol-30water-NPT-pos-1_05253 FINAL SINGLE POINT ENERGY -115.608385722395 Magnitude (Debye) : 1.68149 O 1.939252 1.896918 -2.414191 H 1.389017 1.405330 -3.057671 C 2.704239 1.019409 -1.665839 H 3.701535 0.891396 -2.126759 H 2.790023 1.444201 -0.646335 H 2.300432 0.005507 -1.580200 Methanol-30water-NPT-pos-1_05254 FINAL SINGLE POINT ENERGY -115.607082684537 Magnitude (Debye) : 1.67982 O 1.936961 1.896598 -2.419639 H 1.367815 1.406179 -3.063228 C 2.708141 1.023123 -1.664821 H 3.696011 0.898305 -2.156317 H 2.779207 1.471959 -0.651868 H 2.311731 0.002146 -1.561771 Methanol-30water-NPT-pos-1_05255 FINAL SINGLE POINT ENERGY -115.606297439133 Magnitude (Debye) : 1.67712 O 1.933837 1.896419 -2.425724 H 1.351643 1.409529 -3.063923 C 2.712864 1.026238 -1.663305 H 3.689150 0.906382 -2.181068 H 2.772672 1.495294 -0.663111 H 2.319435 0.001968 -1.543832 Methanol-30water-NPT-pos-1_05256 FINAL SINGLE POINT ENERGY -115.606327408079 Magnitude (Debye) : 1.67536 O 1.929868 1.896290 -2.432437 H 1.341343 1.415379 -3.058959 C 2.718236 1.028831 -1.661565 H 3.681207 0.915262 -2.199597 H 2.771630 1.514031 -0.678997 H 2.323890 0.006080 -1.526776 Methanol-30water-NPT-pos-1_05257 FINAL SINGLE POINT ENERGY -115.606750437107 Magnitude (Debye) : 1.67759 O 1.925200 1.896219 -2.439632 H 1.335727 1.422241 -3.049760 C 2.724040 1.031006 -1.659945 H 3.673190 0.924341 -2.211360 H 2.776975 1.528900 -0.696988 H 2.325384 0.014723 -1.510939 Methanol-30water-NPT-pos-1_05258 FINAL SINGLE POINT ENERGY -115.607027589149 Magnitude (Debye) : 1.68609 O 1.920113 1.896292 -2.447043 H 1.331797 1.427391 -3.039534 C 2.730020 1.032896 -1.658801 H 3.666709 0.932848 -2.216709 H 2.789211 1.541332 -0.713698 H 2.324084 0.027214 -1.496529 Methanol-30water-NPT-pos-1_05259 FINAL SINGLE POINT ENERGY -115.607185378000 Magnitude (Debye) : 1.70075 O 1.914942 1.896609 -2.454338 H 1.325795 1.427686 -3.032046 C 2.735895 1.034681 -1.658429 H 3.663636 0.939928 -2.216748 H 2.808396 1.552947 -0.725964 H 2.320029 0.042119 -1.483563 Methanol-30water-NPT-pos-1_05260 FINAL SINGLE POINT ENERGY -115.607626029483 Magnitude (Debye) : 1.71888 O 1.909956 1.897198 -2.461247 H 1.315183 1.421030 -3.029621 C 2.741396 1.036592 -1.658977 H 3.665602 0.944738 -2.213022 H 2.834090 1.564848 -0.732092 H 2.313225 0.057647 -1.471879 Methanol-30water-NPT-pos-1_05261 FINAL SINGLE POINT ENERGY -115.608184080321 Magnitude (Debye) : 1.73683 O 1.905250 1.897940 -2.467670 H 1.300382 1.407700 -3.031595 C 2.746320 1.038907 -1.660427 H 3.673382 0.946553 -2.207079 H 2.865301 1.577088 -0.732632 H 2.303809 0.072182 -1.461195 Methanol-30water-NPT-pos-1_05262 FINAL SINGLE POINT ENERGY -115.608257390949 Magnitude (Debye) : 1.75168 O 1.900756 1.898584 -2.473665 H 1.284548 1.390209 -3.034741 C 2.750578 1.041900 -1.662624 H 3.686418 0.944840 -2.200074 H 2.900466 1.588694 -0.730113 H 2.292248 0.084806 -1.451236 Methanol-30water-NPT-pos-1_05263 FINAL SINGLE POINT ENERGY -115.607736086630 Magnitude (Debye) : 1.76200 O 1.896365 1.898848 -2.479341 H 1.271640 1.371876 -3.035210 C 2.754197 1.045769 -1.665372 H 3.702743 0.939311 -2.192643 H 2.937577 1.598239 -0.727936 H 2.279434 0.095561 -1.441847 Methanol-30water-NPT-pos-1_05264 FINAL SINGLE POINT ENERGY -115.607137311146 Magnitude (Debye) : 1.76784 O 1.892032 1.898512 -2.484772 H 1.264555 1.355379 -3.030247 C 2.757292 1.050590 -1.668496 H 3.719443 0.929932 -2.185082 H 2.974419 1.604536 -0.729149 H 2.266621 0.105327 -1.433039 Methanol-30water-NPT-pos-1_05265 FINAL SINGLE POINT ENERGY -115.606939418141 Magnitude (Debye) : 1.77055 O 1.887828 1.897473 -2.489949 H 1.264192 1.341961 -3.018974 C 2.760015 1.056311 -1.671884 H 3.733420 0.916895 -2.177675 H 3.008883 1.607117 -0.735642 H 2.255188 0.115388 -1.424941 Methanol-30water-NPT-pos-1_05266 FINAL SINGLE POINT ENERGY -115.607122356066 Magnitude (Debye) : 1.77251 O 1.883947 1.895766 -2.494785 H 1.269245 1.331147 -3.002503 C 2.762504 1.062784 -1.675497 H 3.742134 0.900570 -2.170969 H 3.039250 1.606450 -0.747787 H 2.246333 0.126908 -1.417684 Methanol-30water-NPT-pos-1_05267 FINAL SINGLE POINT ENERGY -115.607294906288 Magnitude (Debye) : 1.77642 O 1.880678 1.893552 -2.499122 H 1.276512 1.320850 -2.983569 C 2.764844 1.069801 -1.679362 H 3.744088 0.881430 -2.165882 H 3.064424 1.603920 -0.764437 H 2.240799 0.140515 -1.411279 Methanol-30water-NPT-pos-1_05268 FINAL SINGLE POINT ENERGY -115.607287797353 Magnitude (Debye) : 1.78406 O 1.878321 1.891053 -2.502780 H 1.281909 1.308102 -2.965569 C 2.767037 1.077126 -1.683555 H 3.739019 0.859983 -2.163650 H 3.084058 1.601646 -0.783192 H 2.238711 0.156090 -1.405516 Methanol-30water-NPT-pos-1_05269 FINAL SINGLE POINT ENERGY -115.607300549171 Magnitude (Debye) : 1.79539 O 1.877073 1.888454 -2.505640 H 1.282305 1.290670 -2.951016 C 2.769011 1.084531 -1.688172 H 3.727820 0.836721 -2.165663 H 3.098543 1.602085 -0.801001 H 2.239544 0.172773 -1.399912 Methanol-30water-NPT-pos-1_05270 FINAL SINGLE POINT ENERGY -115.607402361753 Magnitude (Debye) : 1.80842 O 1.876918 1.885785 -2.507730 H 1.277264 1.268799 -2.940251 C 2.770660 1.091828 -1.693282 H 3.712214 0.812128 -2.173205 H 3.108779 1.607443 -0.815140 H 2.242254 0.189181 -1.393729 Methanol-30water-NPT-pos-1_05271 FINAL SINGLE POINT ENERGY -115.607403860207 Magnitude (Debye) : 1.81975 O 1.877638 1.882914 -2.509218 H 1.269119 1.245471 -2.931584 C 2.771899 1.098894 -1.698862 H 3.694216 0.786759 -2.187124 H 3.115769 1.618980 -0.824304 H 2.245554 0.203827 -1.386088 Methanol-30water-NPT-pos-1_05272 FINAL SINGLE POINT ENERGY -115.607287788305 Magnitude (Debye) : 1.82530 O 1.878915 1.879643 -2.510326 H 1.261327 1.224850 -2.922652 C 2.772726 1.105663 -1.704765 H 3.675492 0.761367 -2.207518 H 3.120272 1.636572 -0.829264 H 2.248291 0.215653 -1.376154 Methanol-30water-NPT-pos-1_05273 FINAL SINGLE POINT ENERGY -115.607253418617 Magnitude (Debye) : 1.82158 O 1.880458 1.875824 -2.511259 H 1.256669 1.210421 -2.911720 C 2.773226 1.112075 -1.710749 H 3.656912 0.737008 -2.233545 H 3.122738 1.658798 -0.832587 H 2.249803 0.224474 -1.363382 Methanol-30water-NPT-pos-1_05274 FINAL SINGLE POINT ENERGY -115.607402904453 Magnitude (Debye) : 1.80708 O 1.882067 1.871433 -2.512160 H 1.256244 1.203856 -2.898300 C 2.773549 1.118028 -1.716546 H 3.638506 0.715008 -2.263486 H 3.123527 1.683501 -0.837613 H 2.250094 0.231118 -1.347693 Methanol-30water-NPT-pos-1_05275 FINAL SINGLE POINT ENERGY -115.607580420951 Magnitude (Debye) : 1.78313 O 1.883660 1.866594 -2.513109 H 1.259156 1.204629 -2.883245 C 2.773862 1.123362 -1.721931 H 3.619815 0.696761 -2.295052 H 3.123175 1.708478 -0.847316 H 2.249745 0.237158 -1.329495 Methanol-30water-NPT-pos-1_05276 FINAL SINGLE POINT ENERGY -115.607523731107 Magnitude (Debye) : 1.75397 O 1.885260 1.861566 -2.514119 H 1.262682 1.210137 -2.868528 C 2.774299 1.127878 -1.726761 H 3.600403 0.683417 -2.325813 H 3.122560 1.732017 -0.863520 H 2.249634 0.244386 -1.309546 Methanol-30water-NPT-pos-1_05277 FINAL SINGLE POINT ENERGY -115.607240220820 Magnitude (Debye) : 1.72560 O 1.886942 1.856684 -2.515165 H 1.263015 1.216483 -2.856660 C 2.774934 1.131379 -1.730985 H 3.580263 0.675596 -2.353617 H 3.122928 1.753202 -0.886554 H 2.250616 0.254271 -1.288718 Methanol-30water-NPT-pos-1_05278 FINAL SINGLE POINT ENERGY -115.607029094865 Magnitude (Debye) : 1.70340 O 1.888741 1.852250 -2.516227 H 1.256880 1.220159 -2.849689 C 2.775773 1.133706 -1.734633 H 3.560025 0.673201 -2.376894 H 3.125830 1.772026 -0.915279 H 2.253271 0.267583 -1.267758 Methanol-30water-NPT-pos-1_05279 FINAL SINGLE POINT ENERGY -115.606968137949 Magnitude (Debye) : 1.68971 O 1.890533 1.848411 -2.517356 H 1.243491 1.219988 -2.848161 C 2.776764 1.134767 -1.737799 H 3.540970 0.675364 -2.394855 H 3.132963 1.789294 -0.947438 H 2.257784 0.284232 -1.247110 Methanol-30water-NPT-pos-1_05280 FINAL SINGLE POINT ENERGY -115.606753336682 Magnitude (Debye) : 1.68295 O 1.892012 1.845118 -2.518689 H 1.225269 1.217690 -2.850850 C 2.777834 1.134572 -1.740601 H 3.524871 0.680523 -2.407533 H 3.145878 1.806245 -0.980334 H 2.263913 0.303311 -1.226806 Methanol-30water-NPT-pos-1_05281 FINAL SINGLE POINT ENERGY -115.606376112511 Magnitude (Debye) : 1.67899 O 1.892784 1.842212 -2.520398 H 1.206541 1.216474 -2.855534 C 2.778924 1.133256 -1.743127 H 3.513655 0.686639 -2.415656 H 3.165568 1.823896 -1.011734 H 2.271085 0.323316 -1.206474 Methanol-30water-NPT-pos-1_05282 FINAL SINGLE POINT ENERGY -115.606292359710 Magnitude (Debye) : 1.67356 O 1.892518 1.839538 -2.522621 H 1.191455 1.219123 -2.860083 C 2.780040 1.131099 -1.745399 H 3.508917 0.691561 -2.420304 H 3.192033 1.842337 -1.040617 H 2.278577 0.342535 -1.185488 Methanol-30water-NPT-pos-1_05283 FINAL SINGLE POINT ENERGY -115.606848938201 Magnitude (Debye) : 1.66395 O 1.891047 1.837012 -2.525417 H 1.182510 1.226830 -2.863185 C 2.781279 1.128480 -1.747386 H 3.511363 0.693449 -2.422433 H 3.224080 1.860424 -1.067331 H 2.285790 0.359538 -1.163257 Methanol-30water-NPT-pos-1_05284 FINAL SINGLE POINT ENERGY -115.607820979846 Magnitude (Debye) : 1.64968 O 1.888418 1.834642 -2.528750 H 1.179907 1.238834 -2.864652 C 2.782825 1.125792 -1.749050 H 3.520405 0.691122 -2.422456 H 3.259508 1.876135 -1.093066 H 2.292503 0.373626 -1.139592 Methanol-30water-NPT-pos-1_05285 FINAL SINGLE POINT ENERGY -115.608602010319 Magnitude (Debye) : 1.63254 O 1.884884 1.832523 -2.532488 H 1.181513 1.252540 -2.865452 C 2.784905 1.123343 -1.750389 H 3.534115 0.684172 -2.420149 H 3.295605 1.887329 -1.119082 H 2.298998 0.385033 -1.114963 Methanol-30water-NPT-pos-1_05286 FINAL SINGLE POINT ENERGY -115.608819898734 Magnitude (Debye) : 1.61634 O 1.880846 1.830799 -2.536421 H 1.183489 1.264131 -2.867418 C 2.787722 1.121312 -1.751450 H 3.549640 0.672808 -2.414923 H 3.329716 1.892479 -1.146108 H 2.305935 0.394774 -1.090491 Methanol-30water-NPT-pos-1_05287 FINAL SINGLE POINT ENERGY -115.608746239497 Magnitude (Debye) : 1.60556 O 1.876733 1.829593 -2.540317 H 1.181939 1.269882 -2.872468 C 2.791405 1.119740 -1.752317 H 3.563860 0.657567 -2.406293 H 3.359720 1.891134 -1.174085 H 2.314077 0.404226 -1.067652 Methanol-30water-NPT-pos-1_05288 FINAL SINGLE POINT ENERGY -115.608758236990 Magnitude (Debye) : 1.60359 O 1.872837 1.828903 -2.543999 H 1.175229 1.267955 -2.881471 C 2.795978 1.118572 -1.753101 H 3.574038 0.639024 -2.394258 H 3.384373 1.884105 -1.202159 H 2.323968 0.414651 -1.047839 Methanol-30water-NPT-pos-1_05289 FINAL SINGLE POINT ENERGY -115.608687210734 Magnitude (Debye) : 1.61163 O 1.869219 1.828556 -2.547396 H 1.165265 1.259374 -2.893571 C 2.801342 1.117686 -1.753940 H 3.578273 0.617601 -2.379492 H 3.403500 1.873425 -1.228832 H 2.335700 0.426838 -1.031955 Methanol-30water-NPT-pos-1_05290 FINAL SINGLE POINT ENERGY -115.608253116791 Magnitude (Debye) : 1.62891 O 1.865774 1.828259 -2.550528 H 1.156377 1.247207 -2.906646 C 2.807287 1.116936 -1.754988 H 3.575726 0.593485 -2.363323 H 3.417996 1.862058 -1.252252 H 2.348798 0.440927 -1.020149 Methanol-30water-NPT-pos-1_05291 FINAL SINGLE POINT ENERGY -115.607740281146 Magnitude (Debye) : 1.65323 O 1.862376 1.827720 -2.553440 H 1.152950 1.234836 -2.918413 C 2.813527 1.116204 -1.756404 H 3.566618 0.566664 -2.347561 H 3.429513 1.853282 -1.270661 H 2.362242 0.456422 -1.011728 Methanol-30water-NPT-pos-1_05292 FINAL SINGLE POINT ENERGY -115.607724108553 Magnitude (Debye) : 1.68125 O 1.858985 1.826725 -2.556157 H 1.157672 1.224632 -2.927324 C 2.819767 1.115451 -1.758314 H 3.552026 0.537067 -2.334187 H 3.439792 1.849743 -1.282991 H 2.374616 0.472383 -1.005288 Methanol-30water-NPT-pos-1_05293 FINAL SINGLE POINT ENERGY -115.608392828395 Magnitude (Debye) : 1.70895 O 1.855700 1.825184 -2.558654 H 1.170844 1.217334 -2.933004 C 2.825784 1.114753 -1.760777 H 3.533470 0.504812 -2.324957 H 3.449861 1.852486 -1.289391 H 2.384409 0.487775 -0.999090 Methanol-30water-NPT-pos-1_05294 FINAL SINGLE POINT ENERGY -115.609284048004 Magnitude (Debye) : 1.73253 O 1.852748 1.823134 -2.560849 H 1.190409 1.211887 -2.936379 C 2.831466 1.114272 -1.763763 H 3.512394 0.470505 -2.320982 H 3.459615 1.860544 -1.291354 H 2.390404 0.501898 -0.991643 Methanol-30water-NPT-pos-1_05295 FINAL SINGLE POINT ENERGY -115.609732863555 Magnitude (Debye) : 1.74965 O 1.850444 1.820720 -2.562600 H 1.212554 1.205710 -2.939471 C 2.836785 1.114168 -1.767154 H 3.489753 0.435465 -2.322442 H 3.468074 1.871394 -1.291298 H 2.392045 0.514722 -0.982282 Methanol-30water-NPT-pos-1_05296 FINAL SINGLE POINT ENERGY -115.609602016834 Magnitude (Debye) : 1.76005 O 1.849099 1.818129 -2.563751 H 1.233053 1.195681 -2.944723 C 2.841735 1.114507 -1.770783 H 3.465915 0.401703 -2.328582 H 3.474084 1.881971 -1.291847 H 2.389599 0.526928 -0.971442 Methanol-30water-NPT-pos-1_05297 FINAL SINGLE POINT ENERGY -115.609222471841 Magnitude (Debye) : 1.76524 O 1.848896 1.815480 -2.564197 H 1.249225 1.179947 -2.953817 C 2.846266 1.115227 -1.774478 H 3.440897 0.371595 -2.337990 H 3.476969 1.889647 -1.295186 H 2.384040 0.539618 -0.960453 Methanol-30water-NPT-pos-1_05298 FINAL SINGLE POINT ENERGY -115.608724121844 Magnitude (Debye) : 1.76748 O 1.849796 1.812730 -2.563960 H 1.261298 1.159492 -2.966640 C 2.850252 1.116159 -1.778097 H 3.414756 0.347365 -2.349020 H 3.476915 1.892865 -1.302676 H 2.376720 0.553853 -0.950991 Methanol-30water-NPT-pos-1_05299 FINAL SINGLE POINT ENERGY -115.608031568083 Magnitude (Debye) : 1.76847 O 1.851582 1.809693 -2.563188 H 1.271861 1.137919 -2.981366 C 2.853493 1.117081 -1.781558 H 3.387891 0.330583 -2.360195 H 3.475074 1.891418 -1.314700 H 2.369005 0.570260 -0.944471 Methanol-30water-NPT-pos-1_05300 FINAL SINGLE POINT ENERGY -115.607334501046 Magnitude (Debye) : 1.76871 O 1.853974 1.806156 -2.562093 H 1.284011 1.119636 -2.995530 C 2.855745 1.117770 -1.784850 H 3.361191 0.321804 -2.370506 H 3.473472 1.886420 -1.330720 H 2.361983 0.588811 -0.941594 Methanol-30water-NPT-pos-1_05301 FINAL SINGLE POINT ENERGY -115.607024715747 Magnitude (Debye) : 1.76732 O 1.856735 1.801998 -2.560884 H 1.299786 1.108031 -3.007172 C 2.856765 1.118047 -1.788015 H 3.336017 0.320395 -2.379573 H 3.474662 1.879964 -1.349531 H 2.356305 0.608812 -0.942128 Methanol-30water-NPT-pos-1_05302 FINAL SINGLE POINT ENERGY -115.607306900933 Magnitude (Debye) : 1.76242 O 1.859719 1.797252 -2.559725 H 1.319465 1.104432 -3.015540 C 2.856373 1.117832 -1.791118 H 3.314065 0.324583 -2.387668 H 3.481081 1.874370 -1.369733 H 2.352143 0.629018 -0.944903 Methanol-30water-NPT-pos-1_05303 FINAL SINGLE POINT ENERGY -115.607926242344 Magnitude (Debye) : 1.75199 O 1.862881 1.792120 -2.558704 H 1.341464 1.107763 -3.021403 C 2.854527 1.117187 -1.794194 H 3.297107 0.331752 -2.395563 H 3.494171 1.871173 -1.390325 H 2.349296 0.647876 -0.948042 Methanol-30water-NPT-pos-1_05304 FINAL SINGLE POINT ENERGY -115.608425092703 Magnitude (Debye) : 1.73492 O 1.866257 1.786949 -2.557816 H 1.362688 1.114787 -3.026993 C 2.851375 1.116317 -1.797223 H 3.286619 0.339056 -2.404136 H 3.513658 1.870331 -1.411076 H 2.347426 0.663851 -0.949416 Methanol-30water-NPT-pos-1_05305 FINAL SINGLE POINT ENERGY -115.608627054210 Magnitude (Debye) : 1.71183 O 1.869913 1.782145 -2.556994 H 1.379488 1.121204 -3.035356 C 2.847243 1.115475 -1.800136 H 3.283355 0.344224 -2.413815 H 3.537471 1.870252 -1.432421 H 2.346376 0.675770 -0.947296 Methanol-30water-NPT-pos-1_05306 FINAL SINGLE POINT ENERGY -115.608747306780 Magnitude (Debye) : 1.68510 O 1.873848 1.778033 -2.556186 H 1.389272 1.123774 -3.048866 C 2.842579 1.114825 -1.802856 H 3.287024 0.346213 -2.424114 H 3.562396 1.868609 -1.454969 H 2.346449 0.683108 -0.940963 Methanol-30water-NPT-pos-1_05307 FINAL SINGLE POINT ENERGY -115.608668628587 Magnitude (Debye) : 1.65770 O 1.877911 1.774723 -2.555459 H 1.391968 1.122348 -3.067595 C 2.837860 1.114355 -1.805328 H 3.296266 0.345314 -2.433595 H 3.585056 1.863361 -1.479016 H 2.348455 0.686067 -0.930998 Methanol-30water-NPT-pos-1_05308 FINAL SINGLE POINT ENERGY -115.608064921182 Magnitude (Debye) : 1.63187 O 1.881814 1.772111 -2.555018 H 1.389975 1.119853 -3.089044 C 2.833521 1.113876 -1.807521 H 3.308964 0.342680 -2.440323 H 3.602779 1.853469 -1.504290 H 2.353481 0.685435 -0.919070 Methanol-30water-NPT-pos-1_05309 FINAL SINGLE POINT ENERGY -115.607126541612 Magnitude (Debye) : 1.60881 O 1.885232 1.770003 -2.555124 H 1.386648 1.120272 -3.109524 C 2.829905 1.113083 -1.809428 H 3.322732 0.339610 -2.442529 H 3.614175 1.839213 -1.529918 H 2.362491 0.682305 -0.907354 Methanol-30water-NPT-pos-1_05310 FINAL SINGLE POINT ENERGY -115.606491980406 Magnitude (Debye) : 1.58953 O 1.887904 1.768245 -2.555991 H 1.384718 1.126575 -3.125857 C 2.827238 1.111635 -1.811070 H 3.335375 0.336972 -2.439164 H 3.619412 1.822213 -1.554545 H 2.375957 0.677783 -0.897852 Methanol-30water-NPT-pos-1_05311 FINAL SINGLE POINT ENERGY -115.606548646475 Magnitude (Debye) : 1.57553 O 1.889698 1.766785 -2.557723 H 1.385437 1.139705 -3.136435 C 2.825620 1.109226 -1.812495 H 3.345229 0.334893 -2.430171 H 3.620154 1.805177 -1.576544 H 2.393650 0.672760 -0.891858 Methanol-30water-NPT-pos-1_05312 FINAL SINGLE POINT ENERGY -115.607093663312 Magnitude (Debye) : 1.56850 O 1.890628 1.765688 -2.560282 H 1.388319 1.158380 -3.141672 C 2.825041 1.105641 -1.813780 H 3.351367 0.332703 -2.416535 H 3.619056 1.791337 -1.594308 H 2.414589 0.667788 -0.889634 Methanol-30water-NPT-pos-1_05313 FINAL SINGLE POINT ENERGY -115.607608893478 Magnitude (Debye) : 1.56943 O 1.890851 1.765111 -2.563481 H 1.391247 1.179390 -3.143976 C 2.825434 1.100827 -1.815020 H 3.353671 0.329061 -2.400120 H 3.618751 1.783526 -1.606611 H 2.437152 0.663044 -0.890334 Methanol-30water-NPT-pos-1_05314 FINAL SINGLE POINT ENERGY -115.607849140870 Magnitude (Debye) : 1.57761 O 1.890619 1.765247 -2.567019 H 1.391130 1.198493 -3.147028 C 2.826741 1.094938 -1.816306 H 3.352765 0.322292 -2.383344 H 3.620636 1.783121 -1.612943 H 2.459305 0.658403 -0.892208 Methanol-30water-NPT-pos-1_05315 FINAL SINGLE POINT ENERGY -115.607997894556 Magnitude (Debye) : 1.59034 O 1.890192 1.766216 -2.570594 H 1.385343 1.212143 -3.154055 C 2.828966 1.088320 -1.817715 H 3.349738 0.310889 -2.368691 H 3.624197 1.789434 -1.613645 H 2.478951 0.653634 -0.893122 Methanol-30water-NPT-pos-1_05316 FINAL SINGLE POINT ENERGY -115.608104421896 Magnitude (Debye) : 1.60359 O 1.889721 1.767958 -2.574036 H 1.373486 1.219349 -3.165740 C 2.832155 1.081406 -1.819292 H 3.345690 0.294147 -2.358117 H 3.627389 1.799991 -1.609778 H 2.494329 0.648660 -0.891358 Methanol-30water-NPT-pos-1_05317 FINAL SINGLE POINT ENERGY -115.607835301485 Magnitude (Debye) : 1.61356 O 1.889204 1.770216 -2.577356 H 1.357893 1.222024 -3.179600 C 2.836338 1.074569 -1.821048 H 3.341257 0.272664 -2.352571 H 3.627750 1.811475 -1.602786 H 2.504334 0.643785 -0.886375 Methanol-30water-NPT-pos-1_05318 FINAL SINGLE POINT ENERGY -115.607138616804 Magnitude (Debye) : 1.61825 O 1.888562 1.772643 -2.580675 H 1.342340 1.223469 -3.191523 C 2.841471 1.068014 -1.822959 H 3.336411 0.248418 -2.351844 H 3.623495 1.820766 -1.594155 H 2.508636 0.639722 -0.879132 Methanol-30water-NPT-pos-1_05319 FINAL SINGLE POINT ENERGY -115.606478601233 Magnitude (Debye) : 1.61869 O 1.887742 1.774925 -2.584100 H 1.330233 1.226513 -3.197859 C 2.847401 1.061775 -1.824986 H 3.330654 0.224299 -2.354853 H 3.614162 1.825684 -1.585144 H 2.507566 0.637379 -0.871759 Methanol-30water-NPT-pos-1_05320 FINAL SINGLE POINT ENERGY -115.606305548956 Magnitude (Debye) : 1.61866 O 1.886778 1.776861 -2.587659 H 1.323456 1.232490 -3.196732 C 2.853855 1.055760 -1.827093 H 3.323418 0.203330 -2.360143 H 3.600795 1.825369 -1.576620 H 2.501859 0.637523 -0.866788 Methanol-30water-NPT-pos-1_05321 FINAL SINGLE POINT ENERGY -115.606561364497 Magnitude (Debye) : 1.62316 O 1.885816 1.778384 -2.591277 H 1.321910 1.240901 -3.188497 C 2.860452 1.049831 -1.829283 H 3.314438 0.187912 -2.366381 H 3.585791 1.820375 -1.568973 H 2.492375 0.640487 -0.866352 Methanol-30water-NPT-pos-1_05322 FINAL SINGLE POINT ENERGY -115.606775199954 Magnitude (Debye) : 1.63593 O 1.885106 1.779560 -2.594767 H 1.323505 1.249505 -3.175667 C 2.866730 1.043863 -1.831599 H 3.303949 0.179319 -2.372699 H 3.572435 1.812425 -1.562145 H 2.479882 0.646023 -0.871623 Methanol-30water-NPT-pos-1_05323 FINAL SINGLE POINT ENERGY -115.606696755198 Magnitude (Debye) : 1.65741 O 1.884959 1.780552 -2.597875 H 1.324724 1.254881 -3.162190 C 2.872211 1.037816 -1.834119 H 3.292724 0.177453 -2.378881 H 3.564101 1.803776 -1.555790 H 2.464931 0.653304 -0.882560 Methanol-30water-NPT-pos-1_05324 FINAL SINGLE POINT ENERGY -115.606663008603 Magnitude (Debye) : 1.68429 O 1.885659 1.781529 -2.600370 H 1.322122 1.253802 -3.151806 C 2.876485 1.031798 -1.836922 H 3.282000 0.180863 -2.385408 H 3.563225 1.796210 -1.549607 H 2.447822 0.661053 -0.897944 Methanol-30water-NPT-pos-1_05325 FINAL SINGLE POINT ENERGY -115.606861530958 Magnitude (Debye) : 1.71140 O 1.887334 1.782559 -2.602185 H 1.314442 1.245141 -3.145935 C 2.879291 1.026102 -1.840048 H 3.273279 0.187061 -2.393319 H 3.570426 1.790108 -1.543686 H 2.428694 0.667749 -0.915711 Methanol-30water-NPT-pos-1_05326 FINAL SINGLE POINT ENERGY -115.606918320616 Magnitude (Debye) : 1.73390 O 1.889894 1.783543 -2.603466 H 1.303625 1.230764 -3.142877 C 2.880550 1.021147 -1.843487 H 3.267986 0.193230 -2.403810 H 3.584329 1.784229 -1.538613 H 2.407720 0.671912 -0.933533 Methanol-30water-NPT-pos-1_05327 FINAL SINGLE POINT ENERGY -115.606683119213 Magnitude (Debye) : 1.74835 O 1.893114 1.784286 -2.604486 H 1.293595 1.214443 -3.139177 C 2.880341 1.017323 -1.847190 H 3.267009 0.197219 -2.417617 H 3.602175 1.776373 -1.535254 H 2.385385 0.672379 -0.949547 Methanol-30water-NPT-pos-1_05328 FINAL SINGLE POINT ENERGY -115.606625813151 Magnitude (Debye) : 1.75290 O 1.896762 1.784611 -2.605517 H 1.288116 1.199932 -3.131675 C 2.878832 1.014829 -1.851107 H 3.270308 0.198380 -2.434439 H 3.620803 1.764408 -1.534367 H 2.362717 0.668509 -0.962920 Methanol-30water-NPT-pos-1_05329 FINAL SINGLE POINT ENERGY -115.607143575377 Magnitude (Debye) : 1.74772 O 1.900689 1.784438 -2.606743 H 1.289306 1.189630 -3.118778 C 2.876225 1.013603 -1.855215 H 3.276858 0.197697 -2.452834 H 3.637526 1.747074 -1.536294 H 2.341301 0.660233 -0.973994 Methanol-30water-NPT-pos-1_05330 FINAL SINGLE POINT ENERGY -115.608114488102 Magnitude (Debye) : 1.73526 O 1.904866 1.783816 -2.608237 H 1.297051 1.184007 -3.100851 C 2.872704 1.013355 -1.859525 H 3.284969 0.197110 -2.470691 H 3.650679 1.724374 -1.540806 H 2.323017 0.647962 -0.983925 Methanol-30water-NPT-pos-1_05331 FINAL SINGLE POINT ENERGY -115.608985696511 Magnitude (Debye) : 1.72004 O 1.909377 1.782925 -2.609951 H 1.308980 1.181511 -3.080092 C 2.868409 1.013660 -1.864065 H 3.292774 0.198555 -2.485966 H 3.659859 1.697608 -1.547082 H 2.309606 0.632397 -0.994082 Methanol-30water-NPT-pos-1_05332 FINAL SINGLE POINT ENERGY -115.609350921211 Magnitude (Debye) : 1.70753 O 1.914378 1.782044 -2.611748 H 1.321011 1.178996 -3.059937 C 2.863425 1.014053 -1.868865 H 3.298663 0.203216 -2.497288 H 3.665876 1.669125 -1.553795 H 2.302255 0.614329 -1.005493 Methanol-30water-NPT-pos-1_05333 FINAL SINGLE POINT ENERGY -115.609410403104 Magnitude (Debye) : 1.70235 O 1.920013 1.781474 -2.613484 H 1.328825 1.173055 -3.043815 C 2.857818 1.014114 -1.873947 H 3.301589 0.211171 -2.504288 H 3.670357 1.641821 -1.559345 H 2.301334 0.594474 -1.018513 Methanol-30water-NPT-pos-1_05334 FINAL SINGLE POINT ENERGY -115.609470029610 Magnitude (Debye) : 1.70644 O 1.926281 1.781404 -2.615112 H 1.330058 1.162157 -3.033525 C 2.851695 1.013543 -1.879300 H 3.301229 0.221357 -2.507677 H 3.674969 1.618401 -1.562223 H 2.306327 0.573367 -1.032713 Methanol-30water-NPT-pos-1_05335 FINAL SINGLE POINT ENERGY -115.609239994841 Magnitude (Debye) : 1.71791 O 1.932964 1.781826 -2.616744 H 1.325662 1.148021 -3.028432 C 2.845265 1.012205 -1.884857 H 3.298024 0.231794 -2.509098 H 3.680479 1.600619 -1.561432 H 2.315927 0.551338 -1.046995 Methanol-30water-NPT-pos-1_05336 FINAL SINGLE POINT ENERGY -115.608381002192 Magnitude (Debye) : 1.73145 O 1.939690 1.782585 -2.618588 H 1.319028 1.134752 -3.026275 C 2.838868 1.010130 -1.890485 H 3.293050 0.240045 -2.510757 H 3.686187 1.588874 -1.556759 H 2.328298 0.528584 -1.059895 Methanol-30water-NPT-pos-1_05337 FINAL SINGLE POINT ENERGY -115.607310624529 Magnitude (Debye) : 1.74020 O 1.946069 1.783502 -2.620855 H 1.313884 1.126685 -3.024690 C 2.832937 1.007440 -1.895995 H 3.287670 0.243921 -2.514824 H 3.690154 1.582366 -1.548763 H 2.341451 0.505343 -1.070072 Methanol-30water-NPT-pos-1_05338 FINAL SINGLE POINT ENERGY -115.606766068461 Magnitude (Debye) : 1.73870 O 1.951810 1.784470 -2.623681 H 1.312675 1.126704 -3.022243 C 2.827918 1.004229 -1.901192 H 3.283049 0.242258 -2.522719 H 3.690050 1.579637 -1.538503 H 2.353641 0.482119 -1.076837 Methanol-30water-NPT-pos-1_05339 FINAL SINGLE POINT ENERGY -115.607078370652 Magnitude (Debye) : 1.72531 O 1.956771 1.785489 -2.627100 H 1.315862 1.135529 -3.018790 C 2.824189 1.000478 -1.905915 H 3.279730 0.235416 -2.534596 H 3.684083 1.579151 -1.527178 H 2.363617 0.459811 -1.080484 Methanol-30water-NPT-pos-1_05340 FINAL SINGLE POINT ENERGY -115.607833720947 Magnitude (Debye) : 1.70338 O 1.960975 1.786663 -2.631033 H 1.321812 1.151623 -3.015469 C 2.821989 0.996035 -1.910079 H 3.277563 0.225191 -2.549311 H 3.671607 1.579707 -1.515811 H 2.370653 0.439643 -1.082221 Methanol-30water-NPT-pos-1_05341 FINAL SINGLE POINT ENERGY -115.608445215390 Magnitude (Debye) : 1.68037 O 1.964590 1.788174 -2.635300 H 1.327134 1.171580 -3.014429 C 2.821382 0.990672 -1.913677 H 3.275978 0.214162 -2.564892 H 3.653345 1.580662 -1.505034 H 2.374384 0.422890 -1.083745 Methanol-30water-NPT-pos-1_05342 FINAL SINGLE POINT ENERGY -115.608775353612 Magnitude (Debye) : 1.66493 O 1.967864 1.790221 -2.639675 H 1.327761 1.191250 -3.018146 C 2.822250 0.984175 -1.916788 H 3.274407 0.204871 -2.579203 H 3.631279 1.581985 -1.494983 H 2.374620 0.410526 -1.086697 Methanol-30water-NPT-pos-1_05343 FINAL SINGLE POINT ENERGY -115.609173246006 Magnitude (Debye) : 1.66285 O 1.971008 1.792916 -2.643974 H 1.320966 1.207680 -3.028224 C 2.824329 0.976421 -1.919557 H 3.272623 0.199182 -2.590520 H 3.608226 1.584127 -1.485349 H 2.371196 0.402950 -1.092207 Methanol-30water-NPT-pos-1_05344 FINAL SINGLE POINT ENERGY -115.609616620733 Magnitude (Debye) : 1.67440 O 1.974066 1.796184 -2.648144 H 1.307289 1.220743 -3.044278 C 2.827280 0.967433 -1.922162 H 3.270903 0.197898 -2.597897 H 3.587099 1.587659 -1.475615 H 2.363912 0.399874 -1.100663 Methanol-30water-NPT-pos-1_05345 FINAL SINGLE POINT ENERGY -115.609686958064 Magnitude (Debye) : 1.69481 O 1.976910 1.799793 -2.652267 H 1.290513 1.232872 -3.063942 C 2.830758 0.957427 -1.924756 H 3.270053 0.200633 -2.601357 H 3.570071 1.592750 -1.465430 H 2.352542 0.400373 -1.111702 Methanol-30water-NPT-pos-1_05346 FINAL SINGLE POINT ENERGY -115.609286093235 Magnitude (Debye) : 1.71691 O 1.979358 1.803473 -2.656486 H 1.275648 1.247191 -3.084046 C 2.834466 0.946816 -1.927410 H 3.271325 0.205885 -2.601898 H 3.557992 1.598731 -1.454939 H 2.336917 0.403099 -1.124419 Methanol-30water-NPT-pos-1_05347 FINAL SINGLE POINT ENERGY -115.608794951994 Magnitude (Debye) : 1.73412 O 1.981297 1.807016 -2.660924 H 1.266779 1.265815 -3.101883 C 2.838161 0.936157 -1.930095 H 3.276196 0.211375 -2.601262 H 3.550393 1.604056 -1.444834 H 2.317091 0.406585 -1.137762 Methanol-30water-NPT-pos-1_05348 FINAL SINGLE POINT ENERGY -115.608657658229 Magnitude (Debye) : 1.74244 O 1.982755 1.810325 -2.665630 H 1.265826 1.289086 -3.115979 C 2.841631 0.926037 -1.932702 H 3.285964 0.214722 -2.601372 H 3.546000 1.606718 -1.436083 H 2.293544 0.409570 -1.150986 Methanol-30water-NPT-pos-1_05349 FINAL SINGLE POINT ENERGY -115.608874180518 Magnitude (Debye) : 1.74127 O 1.983912 1.813412 -2.670543 H 1.272085 1.315480 -3.126424 C 2.844663 0.916924 -1.935124 H 3.301192 0.214352 -2.603490 H 3.543389 1.604869 -1.429523 H 2.267342 0.411212 -1.163981 Methanol-30water-NPT-pos-1_05350 FINAL SINGLE POINT ENERGY -115.608930238569 Magnitude (Debye) : 1.73308 O 1.985089 1.816384 -2.675490 H 1.282349 1.341902 -3.134905 C 2.847050 0.909058 -1.937332 H 3.321243 0.210195 -2.607546 H 3.541502 1.597347 -1.425524 H 2.240122 0.411115 -1.177294 Methanol-30water-NPT-pos-1_05351 FINAL SINGLE POINT ENERGY -115.608489655036 Magnitude (Debye) : 1.72219 O 1.986692 1.819397 -2.680217 H 1.291825 1.364469 -3.144236 C 2.848604 0.902434 -1.939418 H 3.344253 0.203683 -2.612139 H 3.539912 1.583977 -1.423811 H 2.213860 0.409185 -1.191836 Methanol-30water-NPT-pos-1_05352 FINAL SINGLE POINT ENERGY -115.607855144891 Magnitude (Debye) : 1.71306 O 1.989076 1.822585 -2.684494 H 1.296315 1.379978 -3.157009 C 2.849171 0.896875 -1.941589 H 3.367613 0.197036 -2.615239 H 3.538875 1.565629 -1.423458 H 2.190488 0.405424 -1.208450 Methanol-30water-NPT-pos-1_05353 FINAL SINGLE POINT ENERGY -115.607342112569 Magnitude (Debye) : 1.70914 O 1.992381 1.825960 -2.688238 H 1.294865 1.387491 -3.173768 C 2.848635 0.892129 -1.944104 H 3.388658 0.192362 -2.615091 H 3.539152 1.544007 -1.423049 H 2.171522 0.399755 -1.227548 Methanol-30water-NPT-pos-1_05354 FINAL SINGLE POINT ENERGY -115.606824701535 Magnitude (Debye) : 1.71253 O 1.996483 1.829401 -2.691554 H 1.290491 1.388652 -3.192346 C 2.846932 0.887968 -1.947213 H 3.405260 0.191012 -2.610854 H 3.541600 1.521185 -1.421002 H 2.157767 0.391934 -1.248913 Methanol-30water-NPT-pos-1_05355 FINAL SINGLE POINT ENERGY -115.606352561554 Magnitude (Debye) : 1.72352 O 2.001118 1.832722 -2.694654 H 1.288149 1.386393 -3.209109 C 2.844075 0.884267 -1.951090 H 3.416196 0.193293 -2.602886 H 3.546597 1.498966 -1.416043 H 2.149194 0.381540 -1.271690 Methanol-30water-NPT-pos-1_05356 FINAL SINGLE POINT ENERGY -115.606288850149 Magnitude (Debye) : 1.74024 O 2.006040 1.835768 -2.697736 H 1.292062 1.383391 -3.220786 C 2.840170 0.881050 -1.955777 H 3.421328 0.198450 -2.592744 H 3.553539 1.478363 -1.407631 H 2.144992 0.368058 -1.294547 Methanol-30water-NPT-pos-1_05357 FINAL SINGLE POINT ENERGY -115.606812451284 Magnitude (Debye) : 1.75895 O 2.011115 1.838457 -2.700907 H 1.304166 1.381176 -3.225645 C 2.835402 0.878472 -1.961167 H 3.421582 0.204851 -2.582944 H 3.560737 1.459461 -1.396131 H 2.143817 0.351053 -1.315994 Methanol-30water-NPT-pos-1_05358 FINAL SINGLE POINT ENERGY -115.607689471613 Magnitude (Debye) : 1.77499 O 2.016351 1.840795 -2.704141 H 1.323637 1.379822 -3.223941 C 2.829978 0.876744 -1.967021 H 3.418655 0.210420 -2.576475 H 3.565826 1.441720 -1.382600 H 2.144218 0.330413 -1.334811 Methanol-30water-NPT-pos-1_05359 FINAL SINGLE POINT ENERGY -115.608521592628 Magnitude (Debye) : 1.78451 O 2.021879 1.842870 -2.707276 H 1.347051 1.377957 -3.217910 C 2.824077 0.876012 -1.973026 H 3.414406 0.213331 -2.576019 H 3.566468 1.424456 -1.368363 H 2.145073 0.306609 -1.350456 Methanol-30water-NPT-pos-1_05360 FINAL SINGLE POINT ENERGY -115.609144116389 Magnitude (Debye) : 1.78609 O 2.027910 1.844832 -2.710059 H 1.369300 1.373184 -3.211169 C 2.817849 0.876250 -1.978888 H 3.410077 0.212822 -2.583103 H 3.561007 1.407238 -1.354597 H 2.145857 0.280807 -1.363270 Methanol-30water-NPT-pos-1_05361 FINAL SINGLE POINT ENERGY -115.609722318785 Magnitude (Debye) : 1.78150 O 2.034613 1.846831 -2.712259 H 1.385600 1.363290 -3.207201 C 2.811437 0.877205 -1.984414 H 3.405790 0.209653 -2.597577 H 3.548888 1.390097 -1.342044 H 2.146583 0.254748 -1.374350 Methanol-30water-NPT-pos-1_05362 FINAL SINGLE POINT ENERGY -115.610146367104 Magnitude (Debye) : 1.77481 O 2.041965 1.848916 -2.713800 H 1.394055 1.348006 -3.207375 C 2.804995 0.878447 -1.989553 H 3.400686 0.205871 -2.617744 H 3.530781 1.373562 -1.330851 H 2.147483 0.230392 -1.385172 Methanol-30water-NPT-pos-1_05363 FINAL SINGLE POINT ENERGY -115.609862295257 Magnitude (Debye) : 1.77040 O 2.049693 1.850983 -2.714815 H 1.396597 1.329858 -3.210176 C 2.798666 0.879465 -1.994370 H 3.393569 0.204014 -2.641024 H 3.508441 1.358553 -1.320555 H 2.148635 0.209492 -1.397132 Methanol-30water-NPT-pos-1_05364 FINAL SINGLE POINT ENERGY -115.608815312908 Magnitude (Debye) : 1.77104 O 2.057383 1.852851 -2.715561 H 1.397302 1.313062 -3.212483 C 2.792574 0.879786 -1.999000 H 3.383598 0.206260 -2.664720 H 3.484296 1.346151 -1.310246 H 2.149711 0.193229 -1.411189 Methanol-30water-NPT-pos-1_05365 FINAL SINGLE POINT ENERGY -115.607732529067 Magnitude (Debye) : 1.77710 O 2.064635 1.854370 -2.716299 H 1.399925 1.301629 -3.211459 C 2.786825 0.879071 -2.003580 H 3.370726 0.213845 -2.686614 H 3.460823 1.337245 -1.298961 H 2.149893 0.181994 -1.427673 Methanol-30water-NPT-pos-1_05366 FINAL SINGLE POINT ENERGY -115.607283120835 Magnitude (Debye) : 1.78667 O 2.071161 1.855499 -2.717203 H 1.406392 1.298055 -3.205709 C 2.781534 0.877172 -2.008179 H 3.355850 0.226809 -2.705312 H 3.439860 1.332159 -1.286227 H 2.147944 0.175347 -1.446256 Methanol-30water-NPT-pos-1_05367 FINAL SINGLE POINT ENERGY -115.607368540806 Magnitude (Debye) : 1.79638 O 2.076829 1.856333 -2.718324 H 1.416252 1.302780 -3.195674 C 2.776821 0.874152 -2.012745 H 3.340762 0.243970 -2.720410 H 3.422163 1.330414 -1.272467 H 2.142423 0.172156 -1.466073 Methanol-30water-NPT-pos-1_05368 FINAL SINGLE POINT ENERGY -115.607316430706 Magnitude (Debye) : 1.80266 O 2.081665 1.857088 -2.719583 H 1.426689 1.314147 -3.183562 C 2.772787 0.870246 -2.017099 H 3.327915 0.263120 -2.732448 H 3.407443 1.330790 -1.258971 H 2.132026 0.170923 -1.486010 Methanol-30water-NPT-pos-1_05369 FINAL SINGLE POINT ENERGY -115.606825327331 Magnitude (Debye) : 1.80326 O 2.085835 1.858069 -2.720794 H 1.433111 1.328891 -3.172816 C 2.769468 0.865775 -2.020976 H 3.319972 0.281479 -2.742601 H 3.394799 1.331666 -1.247428 H 2.116019 0.170261 -1.505093 Methanol-30water-NPT-pos-1_05370 FINAL SINGLE POINT ENERGY -115.606471982959 Magnitude (Debye) : 1.79805 O 2.089545 1.859571 -2.721753 H 1.430837 1.343543 -3.166802 C 2.766804 0.861026 -2.024118 H 3.319130 0.296415 -2.752003 H 3.383249 1.331443 -1.239301 H 2.094653 0.169340 -1.522851 Methanol-30water-NPT-pos-1_05371 FINAL SINGLE POINT ENERGY -115.606791650685 Magnitude (Debye) : 1.78843 O 2.092896 1.861746 -2.722358 H 1.417757 1.356510 -3.166927 C 2.764660 0.856159 -2.026382 H 3.326383 0.306224 -2.760925 H 3.372138 1.328918 -1.235327 H 2.069331 0.168090 -1.539461 Methanol-30water-NPT-pos-1_05372 FINAL SINGLE POINT ENERGY -115.607262877384 Magnitude (Debye) : 1.77636 O 2.095775 1.864533 -2.722681 H 1.396000 1.369125 -3.171629 C 2.762863 0.851172 -2.027813 H 3.341091 0.310560 -2.768298 H 3.361330 1.323494 -1.235265 H 2.042389 0.167026 -1.555576 Methanol-30water-NPT-pos-1_05373 FINAL SINGLE POINT ENERGY -115.607231079434 Magnitude (Debye) : 1.76384 O 2.097927 1.867731 -2.722913 H 1.370786 1.384429 -3.177352 C 2.761234 0.845949 -2.028644 H 3.361161 0.310261 -2.772009 H 3.351224 1.315246 -1.237894 H 2.016572 0.166842 -1.571963 Methanol-30water-NPT-pos-1_05374 FINAL SINGLE POINT ENERGY -115.606959856222 Magnitude (Debye) : 1.75293 O 2.099113 1.871135 -2.723248 H 1.347697 1.405094 -3.180440 C 2.759610 0.840344 -2.029227 H 3.383722 0.306781 -2.769785 H 3.342585 1.304818 -1.241245 H 1.994404 0.167978 -1.589158 Methanol-30water-NPT-pos-1_05375 FINAL SINGLE POINT ENERGY -115.607182174266 Magnitude (Debye) : 1.74539 O 2.099234 1.874612 -2.723803 H 1.330590 1.432174 -3.178477 C 2.757860 0.834266 -2.029927 H 3.405910 0.301592 -2.760083 H 3.336220 1.293166 -1.243095 H 1.977666 0.170339 -1.607239 Methanol-30water-NPT-pos-1_05376 FINAL SINGLE POINT ENERGY -115.608123138651 Magnitude (Debye) : 1.74224 O 2.098373 1.878125 -2.724580 H 1.320588 1.464847 -3.170835 C 2.755900 0.827743 -2.031024 H 3.425472 0.295799 -2.742622 H 3.332515 1.281173 -1.241631 H 1.967066 0.173175 -1.625764 Methanol-30water-NPT-pos-1_05377 FINAL SINGLE POINT ENERGY -115.609126332334 Magnitude (Debye) : 1.74359 O 2.096805 1.881715 -2.725455 H 1.315754 1.500655 -3.158752 C 2.753710 0.820951 -2.032637 H 3.441136 0.289942 -2.718531 H 3.331055 1.269319 -1.236041 H 1.962117 0.175125 -1.643828 Methanol-30water-NPT-pos-1_05378 FINAL SINGLE POINT ENERGY -115.609339958241 Magnitude (Debye) : 1.74858 O 2.094970 1.885473 -2.726197 H 1.311460 1.536096 -3.144928 C 2.751327 0.814206 -2.034707 H 3.452764 0.283953 -2.690209 H 3.330539 1.257564 -1.226731 H 1.961296 0.174432 -1.660239 Methanol-30water-NPT-pos-1_05379 FINAL SINGLE POINT ENERGY -115.608753972571 Magnitude (Debye) : 1.75530 O 2.093359 1.889477 -2.726548 H 1.302070 1.567727 -3.132425 C 2.748800 0.807900 -2.037026 H 3.461267 0.277258 -2.660942 H 3.329085 1.245525 -1.215023 H 1.962509 0.169347 -1.673803 Methanol-30water-NPT-pos-1_05380 FINAL SINGLE POINT ENERGY -115.608040545755 Magnitude (Debye) : 1.76121 O 2.092314 1.893713 -2.726334 H 1.284183 1.593548 -3.122919 C 2.746137 0.802401 -2.039313 H 3.468195 0.269071 -2.634266 H 3.324758 1.232792 -1.202582 H 1.963845 0.158696 -1.683698 Methanol-30water-NPT-pos-1_05381 FINAL SINGLE POINT ENERGY -115.607399784589 Magnitude (Debye) : 1.76430 O 2.091852 1.898041 -2.725553 H 1.259276 1.613689 -3.115538 C 2.743276 0.797939 -2.041290 H 3.474987 0.258900 -2.613170 H 3.316068 1.219192 -1.190850 H 1.964321 0.142411 -1.689805 Methanol-30water-NPT-pos-1_05382 FINAL SINGLE POINT ENERGY -115.606598714415 Magnitude (Debye) : 1.76424 O 2.091716 1.902240 -2.724331 H 1.232868 1.629676 -3.107587 C 2.740111 0.794533 -2.042763 H 3.482153 0.247068 -2.599398 H 3.302290 1.204913 -1.180678 H 1.964181 0.121710 -1.692815 Methanol-30water-NPT-pos-1_05383 FINAL SINGLE POINT ENERGY -115.605789666712 Magnitude (Debye) : 1.76258 O 2.091574 1.906098 -2.722813 H 1.211202 1.643156 -3.096303 C 2.736542 0.791991 -2.043662 H 3.488909 0.234941 -2.593204 H 3.283586 1.190505 -1.172171 H 1.964560 0.098789 -1.694048 Methanol-30water-NPT-pos-1_05384 FINAL SINGLE POINT ENERGY -115.605451111281 Magnitude (Debye) : 1.76220 O 2.091193 1.909455 -2.721096 H 1.198523 1.655146 -3.080068 C 2.732505 0.789990 -2.044039 H 3.493522 0.224641 -2.593658 H 3.260948 1.176781 -1.164706 H 1.966773 0.076178 -1.695074 Methanol-30water-NPT-pos-1_05385 FINAL SINGLE POINT ENERGY -115.605791523800 Magnitude (Debye) : 1.76627 O 2.090513 1.912220 -2.719192 H 1.195883 1.665847 -3.058759 C 2.727975 0.788184 -2.044030 H 3.494111 0.218442 -2.599228 H 3.235966 1.164656 -1.157138 H 1.971634 0.056086 -1.697342 Methanol-30water-NPT-pos-1_05386 FINAL SINGLE POINT ENERGY -115.606562728813 Magnitude (Debye) : 1.77701 O 2.089663 1.914364 -2.717029 H 1.200899 1.674720 -3.033671 C 2.722953 0.786311 -2.043795 H 3.489402 0.218180 -2.608313 H 3.210464 1.154918 -1.148212 H 1.979063 0.039938 -1.701908 Methanol-30water-NPT-pos-1_05387 FINAL SINGLE POINT ENERGY -115.607238779398 Magnitude (Debye) : 1.79485 O 2.088939 1.915911 -2.714472 H 1.208186 1.680661 -3.007122 C 2.717467 0.784260 -2.043456 H 3.479194 0.224856 -2.619617 H 3.186081 1.147980 -1.137123 H 1.987988 0.028137 -1.709297 Methanol-30water-NPT-pos-1_05388 FINAL SINGLE POINT ENERGY -115.607683956911 Magnitude (Debye) : 1.81800 O 2.088692 1.916916 -2.711370 H 1.211052 1.682433 -2.981664 C 2.711578 0.782094 -2.043044 H 3.464511 0.238458 -2.632355 H 3.163943 1.143709 -1.123982 H 1.996491 0.020061 -1.719487 Methanol-30water-NPT-pos-1_05389 FINAL SINGLE POINT ENERGY -115.608059592123 Magnitude (Debye) : 1.84272 O 2.089126 1.917425 -2.707634 H 1.204822 1.679454 -2.958917 C 2.705367 0.780031 -2.042484 H 3.447491 0.257991 -2.646321 H 3.144573 1.141415 -1.109919 H 2.002188 0.014289 -1.732005 Methanol-30water-NPT-pos-1_05390 FINAL SINGLE POINT ENERGY -115.608164413358 Magnitude (Debye) : 1.86430 O 2.090108 1.917435 -2.703294 H 1.189881 1.672497 -2.938815 C 2.698917 0.778363 -2.041623 H 3.430981 0.281700 -2.661753 H 3.128022 1.140026 -1.096719 H 2.002824 0.009105 -1.746164 Methanol-30water-NPT-pos-1_05391 FINAL SINGLE POINT ENERGY -115.607706403082 Magnitude (Debye) : 1.87817 O 2.091202 1.916901 -2.698470 H 1.171289 1.663558 -2.920054 C 2.692289 0.777344 -2.040290 H 3.417813 0.307532 -2.678934 H 3.114113 1.138355 -1.086197 H 1.996993 0.003187 -1.761372 Methanol-30water-NPT-pos-1_05392 FINAL SINGLE POINT ENERGY -115.607020887501 Magnitude (Debye) : 1.88117 O 2.091881 1.915794 -2.693310 H 1.155467 1.654993 -2.901184 C 2.685531 0.777077 -2.038377 H 3.409926 0.333672 -2.697581 H 3.102658 1.135358 -1.079606 H 1.984706 -0.003781 -1.777376 Methanol-30water-NPT-pos-1_05393 FINAL SINGLE POINT ENERGY -115.606677239188 Magnitude (Debye) : 1.87286 O 2.091728 1.914136 -2.687935 H 1.147186 1.648716 -2.881366 C 2.678695 0.777464 -2.035918 H 3.407746 0.358905 -2.716350 H 3.093594 1.130330 -1.077257 H 1.967482 -0.010964 -1.794275 Methanol-30water-NPT-pos-1_05394 FINAL SINGLE POINT ENERGY -115.606822499825 Magnitude (Debye) : 1.85567 O 2.090527 1.912020 -2.682420 H 1.148143 1.645801 -2.860564 C 2.671851 0.778246 -2.033101 H 3.410214 0.382584 -2.732876 H 3.087027 1.122983 -1.078392 H 1.947878 -0.016783 -1.812311 Methanol-30water-NPT-pos-1_05395 FINAL SINGLE POINT ENERGY -115.607119088106 Magnitude (Debye) : 1.83404 O 2.088288 1.909601 -2.676781 H 1.156603 1.646342 -2.839468 C 2.665085 0.779101 -2.030234 H 3.415429 0.404313 -2.744387 H 3.083192 1.113436 -1.081342 H 1.928726 -0.019620 -1.831596 Methanol-30water-NPT-pos-1_05396 FINAL SINGLE POINT ENERGY -115.607154603915 Magnitude (Debye) : 1.81310 O 2.085235 1.907087 -2.670990 H 1.167642 1.649479 -2.819300 C 2.658492 0.779738 -2.027655 H 3.421454 0.423646 -2.748537 H 3.082298 1.102091 -1.083958 H 1.912421 -0.018455 -1.851927 Methanol-30water-NPT-pos-1_05397 FINAL SINGLE POINT ENERGY -115.606959659466 Magnitude (Debye) : 1.79719 O 2.081736 1.904718 -2.664992 H 1.174383 1.653711 -2.801451 C 2.652182 0.779966 -2.025630 H 3.426926 0.439954 -2.744040 H 3.084291 1.089433 -1.084273 H 1.900434 -0.013254 -1.872749 Methanol-30water-NPT-pos-1_05398 FINAL SINGLE POINT ENERGY -115.606977238504 Magnitude (Debye) : 1.78846 O 2.078120 1.902709 -2.658745 H 1.170909 1.657657 -2.786936 C 2.646286 0.779730 -2.024275 H 3.431364 0.452459 -2.730983 H 3.088584 1.075835 -1.081160 H 1.893083 -0.005100 -1.893218 Methanol-30water-NPT-pos-1_05399 FINAL SINGLE POINT ENERGY -115.607128248611 Magnitude (Debye) : 1.78602 O 2.074462 1.901194 -2.652263 H 1.155871 1.660987 -2.775880 C 2.640965 0.779102 -2.023519 H 3.435237 0.460342 -2.710824 H 3.093942 1.061474 -1.074672 H 1.889557 0.003919 -1.912330 Methanol-30water-NPT-pos-1_05400 FINAL SINGLE POINT ENERGY -115.606760046682 Magnitude (Debye) : 1.78623 O 2.070528 1.900203 -2.645618 H 1.133491 1.664599 -2.767508 C 2.636383 0.778246 -2.023132 H 3.439789 0.462894 -2.686110 H 3.098607 1.046409 -1.065862 H 1.888232 0.011100 -1.929088 Methanol-30water-NPT-pos-1_05401 FINAL SINGLE POINT ENERGY -115.605866685210 Magnitude (Debye) : 1.78448 O 2.065944 1.899713 -2.638917 H 1.110805 1.669840 -2.760631 C 2.632676 0.777339 -2.022809 H 3.446572 0.459716 -2.659895 H 3.100656 1.030742 -1.056226 H 1.887315 0.013830 -1.942681 Methanol-30water-NPT-pos-1_05402 FINAL SINGLE POINT ENERGY -115.605316800772 Magnitude (Debye) : 1.77740 O 2.060428 1.899688 -2.632261 H 1.094077 1.677649 -2.754176 C 2.629908 0.776475 -2.022267 H 3.456707 0.450947 -2.634972 H 3.098403 1.014750 -1.047105 H 1.885661 0.010445 -1.952635 Methanol-30water-NPT-pos-1_05403 FINAL SINGLE POINT ENERGY -115.605750419921 Magnitude (Debye) : 1.76438 O 2.053900 1.900101 -2.625721 H 1.086711 1.688165 -2.747476 C 2.628065 0.775598 -2.021332 H 3.470136 0.437464 -2.613180 H 3.090729 0.998934 -1.039271 H 1.883370 0.000857 -1.958870 Methanol-30water-NPT-pos-1_05404 FINAL SINGLE POINT ENERGY -115.606847755354 Magnitude (Debye) : 1.74797 O 2.046514 1.900927 -2.619319 H 1.088538 1.700687 -2.740377 C 2.627064 0.774500 -2.019966 H 3.485352 0.420902 -2.595146 H 3.077244 0.983984 -1.032752 H 1.881740 -0.013457 -1.961672 Methanol-30water-NPT-pos-1_05405 FINAL SINGLE POINT ENERGY -115.607702635345 Magnitude (Debye) : 1.73341 O 2.038645 1.902146 -2.613023 H 1.095834 1.713786 -2.733253 C 2.626777 0.772880 -2.018246 H 3.499848 0.403434 -2.580555 H 3.058317 0.970693 -1.026875 H 1.882603 -0.030089 -1.961600 Methanol-30water-NPT-pos-1_05406 FINAL SINGLE POINT ENERGY -115.607837207564 Magnitude (Debye) : 1.72694 O 2.030825 1.903736 -2.606756 H 1.102160 1.725567 -2.726891 C 2.627050 0.770453 -2.016311 H 3.510995 0.387369 -2.568665 H 3.034960 0.959846 -1.020475 H 1.887506 -0.046557 -1.959382 Methanol-30water-NPT-pos-1_05407 FINAL SINGLE POINT ENERGY -115.607703347241 Magnitude (Debye) : 1.73316 O 2.023585 1.905655 -2.600423 H 1.100831 1.734200 -2.722156 C 2.627711 0.767027 -2.014296 H 3.516875 0.374755 -2.558762 H 3.008588 0.952084 -1.012307 H 1.897109 -0.060995 -1.955819 Methanol-30water-NPT-pos-1_05408 FINAL SINGLE POINT ENERGY -115.607831283783 Magnitude (Debye) : 1.75268 O 2.017209 1.907810 -2.593957 H 1.088789 1.738634 -2.719440 C 2.628588 0.762565 -2.012274 H 3.516814 0.367085 -2.550446 H 2.980727 0.947783 -1.001581 H 1.910940 -0.072550 -1.951704 Methanol-30water-NPT-pos-1_05409 FINAL SINGLE POINT ENERGY -115.607799228868 Magnitude (Debye) : 1.78185 O 2.011600 1.910048 -2.587352 H 1.068868 1.738962 -2.718323 C 2.629519 0.757205 -2.010209 H 3.511596 0.365127 -2.543769 H 2.952774 0.946955 -0.988439 H 1.927444 -0.081496 -1.947745 Methanol-30water-NPT-pos-1_05410 FINAL SINGLE POINT ENERGY -115.607049064200 Magnitude (Debye) : 1.81434 O 2.006400 1.912185 -2.580651 H 1.047856 1.736096 -2.717792 C 2.630346 0.751250 -2.007951 H 3.503390 0.368893 -2.539257 H 2.925904 0.949219 -0.974104 H 1.944276 -0.089087 -1.944526 Methanol-30water-NPT-pos-1_05411 FINAL SINGLE POINT ENERGY -115.605949000365 Magnitude (Debye) : 1.84350 O 2.001239 1.914044 -2.573921 H 1.032600 1.731144 -2.716790 C 2.630909 0.745115 -2.005275 H 3.495341 0.377761 -2.537774 H 2.901112 0.953853 -0.960557 H 1.958845 -0.097094 -1.942488 Methanol-30water-NPT-pos-1_05412 FINAL SINGLE POINT ENERGY -115.605424616957 Magnitude (Debye) : 1.86461 O 1.995897 1.915481 -2.567216 H 1.027346 1.724978 -2.714637 C 2.631040 0.739227 -2.001957 H 3.490710 0.390783 -2.540146 H 2.879312 0.959916 -0.949889 H 1.969044 -0.107091 -1.941971 Methanol-30water-NPT-pos-1_05413 FINAL SINGLE POINT ENERGY -115.605943568992 Magnitude (Debye) : 1.87607 O 1.990360 1.916393 -2.560556 H 1.032772 1.717993 -2.711240 C 2.630591 0.733911 -1.997867 H 3.491700 0.407110 -2.546580 H 2.861377 0.966408 -0.943627 H 1.973931 -0.119674 -1.943267 Methanol-30water-NPT-pos-1_05414 FINAL SINGLE POINT ENERGY -115.606947610864 Magnitude (Debye) : 1.87948 O 1.984818 1.916724 -2.553914 H 1.045893 1.709975 -2.707157 C 2.629481 0.729317 -1.993045 H 3.498498 0.426284 -2.556153 H 2.848123 0.972420 -0.942245 H 1.974031 -0.134075 -1.946646 Methanol-30water-NPT-pos-1_05415 FINAL SINGLE POINT ENERGY -115.607475384071 Magnitude (Debye) : 1.87864 O 1.979628 1.916465 -2.547210 H 1.060679 1.700075 -2.703539 C 2.627719 0.725426 -1.987720 H 3.509205 0.448168 -2.566796 H 2.840261 0.977254 -0.944974 H 1.971052 -0.148405 -1.952299 Methanol-30water-NPT-pos-1_05416 FINAL SINGLE POINT ENERGY -115.607363358635 Magnitude (Debye) : 1.87781 O 1.975186 1.915646 -2.540332 H 1.070050 1.687087 -2.701817 C 2.625391 0.722136 -1.982259 H 3.520720 0.472595 -2.575865 H 2.838318 0.980472 -0.949932 H 1.967209 -0.160376 -1.960255 Methanol-30water-NPT-pos-1_05417 FINAL SINGLE POINT ENERGY -115.607226659791 Magnitude (Debye) : 1.87981 O 1.971708 1.914288 -2.533184 H 1.069529 1.670231 -2.703043 C 2.622627 0.719351 -1.977075 H 3.529951 0.499045 -2.580934 H 2.842558 0.981858 -0.954632 H 1.964530 -0.168089 -1.970309 Methanol-30water-NPT-pos-1_05418 FINAL SINGLE POINT ENERGY -115.607215872085 Magnitude (Debye) : 1.88504 O 1.969056 1.912365 -2.525737 H 1.060204 1.650029 -2.707243 C 2.619581 0.717052 -1.972513 H 3.534765 0.526532 -2.580433 H 2.852854 0.981286 -0.956795 H 1.964352 -0.170601 -1.982036 Methanol-30water-NPT-pos-1_05419 FINAL SINGLE POINT ENERGY -115.606958892011 Magnitude (Debye) : 1.89130 O 1.966805 1.909796 -2.518039 H 1.047832 1.628340 -2.713412 C 2.616426 0.715335 -1.968755 H 3.534491 0.553688 -2.573987 H 2.868547 0.978541 -0.955213 H 1.967084 -0.168198 -1.994850 Methanol-30water-NPT-pos-1_05420 FINAL SINGLE POINT ENERGY -115.606402240242 Magnitude (Debye) : 1.89490 O 1.964475 1.906505 -2.510179 H 1.039138 1.607511 -2.720148 C 2.613349 0.714405 -1.965769 H 3.530060 0.578944 -2.562493 H 2.888352 0.973232 -0.950208 H 1.972181 -0.162396 -2.008099 Methanol-30water-NPT-pos-1_05421 FINAL SINGLE POINT ENERGY -115.605879955465 Magnitude (Debye) : 1.89230 O 1.961721 1.902469 -2.502246 H 1.038812 1.589497 -2.726326 C 2.610547 0.714535 -1.963338 H 3.523832 0.600750 -2.547964 H 2.910415 0.964882 -0.943368 H 1.978361 -0.155629 -2.021159 Methanol-30water-NPT-pos-1_05422 FINAL SINGLE POINT ENERGY -115.605737166221 Magnitude (Debye) : 1.88131 O 1.958408 1.897742 -2.494295 H 1.048251 1.575322 -2.731499 C 2.608191 0.715970 -1.961142 H 3.519016 0.617791 -2.533105 H 2.932551 0.953152 -0.936780 H 1.984101 -0.150586 -2.033495 Methanol-30water-NPT-pos-1_05423 FINAL SINGLE POINT ENERGY -115.606024976590 Magnitude (Debye) : 1.86171 O 1.954615 1.892461 -2.486326 H 1.065387 1.564819 -2.736103 C 2.606421 0.718826 -1.958878 H 3.518643 0.629163 -2.520600 H 2.952588 0.938049 -0.932192 H 1.988309 -0.149281 -2.044660 Methanol-30water-NPT-pos-1_05424 FINAL SINGLE POINT ENERGY -115.606401905607 Magnitude (Debye) : 1.83548 O 1.950607 1.886837 -2.478267 H 1.085147 1.556584 -2.741506 C 2.605355 0.722999 -1.956365 H 3.524309 0.634489 -2.512278 H 2.968705 0.920024 -0.930474 H 1.990906 -0.152255 -2.054249 Methanol-30water-NPT-pos-1_05425 FINAL SINGLE POINT ENERGY -115.606564415274 Magnitude (Debye) : 1.80683 O 1.946739 1.881123 -2.469994 H 1.100965 1.548374 -2.749746 C 2.605117 0.728159 -1.953603 H 3.535372 0.633949 -2.508586 H 2.979688 0.899950 -0.931414 H 1.992900 -0.158404 -2.061856 Methanol-30water-NPT-pos-1_05426 FINAL SINGLE POINT ENERGY -115.606575022954 Magnitude (Debye) : 1.78115 O 1.943277 1.875548 -2.461388 H 1.107836 1.538202 -2.762658 C 2.605852 0.733810 -1.950761 H 3.549204 0.628242 -2.508690 H 2.985070 0.879017 -0.933792 H 1.995927 -0.165561 -2.067105 Methanol-30water-NPT-pos-1_05427 FINAL SINGLE POINT ENERGY -115.606347620150 Magnitude (Debye) : 1.76318 O 1.940203 1.870241 -2.452429 H 1.105484 1.525659 -2.780636 C 2.607699 0.739398 -1.948106 H 3.562304 0.618486 -2.511048 H 2.985119 0.858570 -0.935687 H 2.001552 -0.171420 -2.069733 Methanol-30water-NPT-pos-1_05428 FINAL SINGLE POINT ENERGY -115.605646683419 Magnitude (Debye) : 1.75506 O 1.937212 1.865217 -2.443236 H 1.098528 1.512199 -2.802130 C 2.610771 0.744410 -1.945909 H 3.571526 0.606071 -2.514057 H 2.980669 0.839940 -0.935008 H 2.010703 -0.174337 -2.069666 Methanol-30water-NPT-pos-1_05429 FINAL SINGLE POINT ENERGY -115.604814661615 Magnitude (Debye) : 1.75575 O 1.933902 1.860441 -2.434021 H 1.093430 1.500111 -2.824459 C 2.615137 0.748448 -1.944358 H 3.574910 0.592498 -2.516481 H 2.972815 0.824297 -0.930208 H 2.023375 -0.173783 -2.067061 Methanol-30water-NPT-pos-1_05430 FINAL SINGLE POINT ENERGY -115.604587810102 Magnitude (Debye) : 1.76207 O 1.929966 1.855890 -2.425004 H 1.095363 1.491333 -2.845062 C 2.620829 0.751269 -1.943487 H 3.572056 0.579221 -2.517676 H 2.962618 0.812566 -0.920938 H 2.038607 -0.170462 -2.062278 Methanol-30water-NPT-pos-1_05431 FINAL SINGLE POINT ENERGY -115.605264949057 Magnitude (Debye) : 1.77031 O 1.925280 1.851590 -2.416345 H 1.106721 1.486821 -2.862357 C 2.627821 0.752793 -1.943149 H 3.564184 0.567509 -2.517693 H 2.950959 0.805409 -0.908320 H 2.054678 -0.166120 -2.055813 Methanol-30water-NPT-pos-1_05432 FINAL SINGLE POINT ENERGY -115.606420157046 Magnitude (Debye) : 1.77739 O 1.919919 1.847610 -2.408105 H 1.126841 1.486333 -2.876217 C 2.635997 0.753071 -1.943047 H 3.553945 0.558326 -2.517271 H 2.938598 0.803219 -0.894639 H 2.069518 -0.163043 -2.048190 Methanol-30water-NPT-pos-1_05433 FINAL SINGLE POINT ENERGY -115.607338124138 Magnitude (Debye) : 1.78153 O 1.914133 1.844053 -2.400218 H 1.152277 1.488409 -2.888212 C 2.645115 0.752235 -1.942810 H 3.544928 0.552246 -2.517688 H 2.926338 0.806113 -0.882597 H 2.081309 -0.163271 -2.039846 Methanol-30water-NPT-pos-1_05434 FINAL SINGLE POINT ENERGY -115.607747444757 Magnitude (Debye) : 1.78267 O 1.908292 1.841041 -2.392496 H 1.177722 1.490671 -2.901427 C 2.654812 0.750420 -1.942090 H 3.540757 0.549494 -2.520354 H 2.915148 0.813921 -0.874502 H 2.089103 -0.167774 -2.031060 Methanol-30water-NPT-pos-1_05435 FINAL SINGLE POINT ENERGY -115.608084115392 Magnitude (Debye) : 1.78222 O 1.902757 1.838650 -2.384706 H 1.198104 1.490717 -2.919381 C 2.664667 0.747711 -1.940674 H 3.543887 0.550103 -2.526161 H 2.906187 0.826198 -0.871642 H 2.093181 -0.176020 -2.021954 Methanol-30water-NPT-pos-1_05436 FINAL SINGLE POINT ENERGY -115.608610904216 Magnitude (Debye) : 1.78209 O 1.897705 1.836848 -2.376711 H 1.211395 1.487499 -2.943901 C 2.674314 0.744138 -1.938557 H 3.554605 0.554130 -2.534855 H 2.900737 0.842293 -0.873955 H 2.094947 -0.186211 -2.012566 Methanol-30water-NPT-pos-1_05437 FINAL SINGLE POINT ENERGY -115.608732985342 Magnitude (Debye) : 1.78388 O 1.893056 1.835446 -2.368587 H 1.219854 1.482100 -2.973538 C 2.683510 0.739712 -1.935949 H 3.570935 0.561715 -2.544921 H 2.900077 0.861439 -0.880049 H 2.096417 -0.196032 -2.002921 Methanol-30water-NPT-pos-1_05438 FINAL SINGLE POINT ENERGY -115.608081806169 Magnitude (Debye) : 1.78848 O 1.888586 1.834164 -2.360587 H 1.228227 1.477051 -3.004233 C 2.692144 0.734491 -1.933207 H 3.589509 0.572943 -2.554107 H 2.905320 0.882848 -0.887624 H 2.099600 -0.203470 -1.993068 Methanol-30water-NPT-pos-1_05439 FINAL SINGLE POINT ENERGY -115.607315522680 Magnitude (Debye) : 1.79598 O 1.884096 1.832724 -2.353005 H 1.240930 1.474966 -3.031458 C 2.700207 0.728636 -1.930692 H 3.606810 0.587656 -2.560228 H 2.917214 0.905728 -0.894304 H 2.105995 -0.207405 -1.983076 Methanol-30water-NPT-pos-1_05440 FINAL SINGLE POINT ENERGY -115.607300449141 Magnitude (Debye) : 1.80581 O 1.879512 1.830912 -2.346061 H 1.260379 1.477571 -3.051995 C 2.707757 0.722444 -1.928643 H 3.620133 0.605361 -2.561838 H 2.935935 0.929207 -0.898637 H 2.116283 -0.207913 -1.973010 Methanol-30water-NPT-pos-1_05441 FINAL SINGLE POINT ENERGY -115.608102695086 Magnitude (Debye) : 1.81677 O 1.874898 1.828608 -2.339827 H 1.286588 1.485287 -3.064856 C 2.714893 0.716342 -1.927088 H 3.628095 0.625244 -2.558593 H 2.960924 0.952192 -0.900725 H 2.130223 -0.206296 -1.962901 Methanol-30water-NPT-pos-1_05442 FINAL SINGLE POINT ENERGY -115.608918149355 Magnitude (Debye) : 1.82728 O 1.870436 1.825784 -2.334193 H 1.317376 1.497175 -3.071692 C 2.721727 0.710858 -1.925848 H 3.630795 0.646277 -2.551348 H 2.990881 0.973333 -0.902065 H 2.146774 -0.204835 -1.952718 Methanol-30water-NPT-pos-1_05443 FINAL SINGLE POINT ENERGY -115.608926623917 Magnitude (Debye) : 1.83560 O 1.866386 1.822493 -2.328865 H 1.348959 1.511169 -3.076682 C 2.728337 0.706535 -1.924612 H 3.629716 0.667335 -2.542065 H 3.023929 0.991168 -0.904708 H 2.164472 -0.206169 -1.942348 Methanol-30water-NPT-pos-1_05444 FINAL SINGLE POINT ENERGY -115.608299222100 Magnitude (Debye) : 1.83973 O 1.863012 1.818820 -2.323449 H 1.377177 1.524786 -3.085340 C 2.734722 0.703820 -1.923042 H 3.627334 0.687335 -2.533489 H 3.057924 1.004406 -0.910289 H 2.182046 -0.212338 -1.931618 Methanol-30water-NPT-pos-1_05445 FINAL SINGLE POINT ENERGY -115.607881801873 Magnitude (Debye) : 1.83764 O 1.860461 1.814817 -2.317627 H 1.399436 1.536320 -3.101697 C 2.740793 0.702951 -1.920882 H 3.626335 0.705338 -2.528538 H 3.090807 1.012219 -0.919374 H 2.199011 -0.223828 -1.920354 Methanol-30water-NPT-pos-1_05446 FINAL SINGLE POINT ENERGY -115.607800148296 Magnitude (Debye) : 1.82787 O 1.858683 1.810443 -2.311361 H 1.416152 1.545769 -3.125339 C 2.746426 0.703918 -1.918042 H 3.628519 0.720590 -2.529458 H 3.120923 1.014420 -0.931225 H 2.215857 -0.239208 -1.908476 Methanol-30water-NPT-pos-1_05447 FINAL SINGLE POINT ENERGY -115.607476052200 Magnitude (Debye) : 1.81038 O 1.857481 1.805589 -2.304900 H 1.430128 1.554496 -3.151375 C 2.751556 0.706508 -1.914654 H 3.633906 0.732506 -2.537081 H 3.147255 1.011518 -0.943936 H 2.233679 -0.255626 -1.896080 Methanol-30water-NPT-pos-1_05448 FINAL SINGLE POINT ENERGY -115.606834945996 Magnitude (Debye) : 1.78696 O 1.856639 1.800158 -2.298603 H 1.444548 1.564043 -3.173366 C 2.756239 0.710400 -1.911043 H 3.640670 0.740667 -2.550608 H 3.169515 1.004614 -0.954855 H 2.253544 -0.269846 -1.883446 Methanol-30water-NPT-pos-1_05449 FINAL SINGLE POINT ENERGY -115.606519556351 Magnitude (Debye) : 1.76087 O 1.856012 1.794116 -2.292752 H 1.461526 1.575283 -3.186307 C 2.760637 0.715264 -1.907640 H 3.645968 0.744865 -2.568021 H 3.188001 0.995149 -0.961304 H 2.275963 -0.279228 -1.870992 Methanol-30water-NPT-pos-1_05450 FINAL SINGLE POINT ENERGY -115.607116461026 Magnitude (Debye) : 1.73598 O 1.855547 1.787505 -2.287449 H 1.481658 1.588184 -3.188169 C 2.764974 0.720825 -1.904838 H 3.647073 0.745179 -2.586812 H 3.203224 0.984572 -0.961470 H 2.300631 -0.282371 -1.859177 Methanol-30water-NPT-pos-1_05451 FINAL SINGLE POINT ENERGY -115.608361386727 Magnitude (Debye) : 1.71571 O 1.855268 1.780438 -2.282576 H 1.504089 1.601897 -3.180436 C 2.769496 0.726899 -1.902871 H 3.642224 0.742019 -2.604640 H 3.215472 0.974057 -0.955143 H 2.326417 -0.279372 -1.848405 Methanol-30water-NPT-pos-1_05452 FINAL SINGLE POINT ENERGY -115.609357772121 Magnitude (Debye) : 1.70218 O 1.855251 1.773081 -2.277800 H 1.526776 1.615016 -3.168025 C 2.774441 0.733384 -1.901760 H 3.631055 0.736100 -2.619816 H 3.224583 0.964415 -0.943884 H 2.351510 -0.271772 -1.838946 Methanol-30water-NPT-pos-1_05453 FINAL SINGLE POINT ENERGY -115.609556949305 Magnitude (Debye) : 1.69553 O 1.855582 1.765626 -2.272651 H 1.547118 1.626017 -3.158090 C 2.779985 0.740229 -1.901329 H 3.614715 0.728355 -2.631604 H 3.230095 0.956204 -0.930472 H 2.373723 -0.262149 -1.830892 Methanol-30water-NPT-pos-1_05454 FINAL SINGLE POINT ENERGY -115.609378954220 Magnitude (Debye) : 1.69383 O 1.856284 1.758256 -2.266723 H 1.563123 1.633875 -3.156855 C 2.786194 0.747371 -1.901277 H 3.595739 0.719815 -2.640364 H 3.231611 0.949896 -0.917961 H 2.390928 -0.253353 -1.824174 Methanol-30water-NPT-pos-1_05455 FINAL SINGLE POINT ENERGY -115.609106194083 Magnitude (Debye) : 1.69341 O 1.857258 1.751108 -2.259933 H 1.574606 1.638501 -3.165653 C 2.792988 0.754665 -1.901260 H 3.577627 0.711455 -2.647426 H 3.229151 0.945979 -0.908806 H 2.401557 -0.247495 -1.818642 Methanol-30water-NPT-pos-1_05456 FINAL SINGLE POINT ENERGY -115.608435912350 Magnitude (Debye) : 1.68998 O 1.858294 1.744280 -2.252587 H 1.583181 1.640607 -3.179948 C 2.800153 0.761850 -1.900983 H 3.564044 0.704072 -2.654559 H 3.223331 0.944959 -0.904290 H 2.405009 -0.245134 -1.814190 Methanol-30water-NPT-pos-1_05457 FINAL SINGLE POINT ENERGY -115.607426747389 Magnitude (Debye) : 1.68052 O 1.859161 1.737856 -2.245186 H 1.591014 1.641130 -3.192518 C 2.807417 0.768554 -1.900292 H 3.557735 0.698246 -2.663060 H 3.215371 0.947297 -0.904288 H 2.401789 -0.245143 -1.810827 Methanol-30water-NPT-pos-1_05458 FINAL SINGLE POINT ENERGY -115.606687300919 Magnitude (Debye) : 1.66503 O 1.859695 1.731922 -2.238183 H 1.599664 1.640822 -3.197275 C 2.814536 0.774363 -1.899240 H 3.559632 0.694412 -2.672866 H 3.206942 0.953331 -0.907346 H 2.393339 -0.245327 -1.808673 Methanol-30water-NPT-pos-1_05459 FINAL SINGLE POINT ENERGY -115.606662708729 Magnitude (Debye) : 1.64663 O 1.859825 1.726570 -2.231847 H 1.609629 1.640124 -3.191325 C 2.821349 0.778897 -1.898073 H 3.568699 0.692948 -2.682335 H 3.199878 0.963182 -0.911129 H 2.381677 -0.243361 -1.807872 Methanol-30water-NPT-pos-1_05460 FINAL SINGLE POINT ENERGY -115.607262993992 Magnitude (Debye) : 1.63029 O 1.859570 1.721892 -2.226216 H 1.620343 1.639169 -3.175595 C 2.827776 0.781878 -1.897116 H 3.582596 0.694186 -2.688883 H 3.195750 0.976643 -0.913269 H 2.368989 -0.237575 -1.808484 Methanol-30water-NPT-pos-1_05461 FINAL SINGLE POINT ENERGY -115.607952006401 Magnitude (Debye) : 1.62140 O 1.859020 1.717973 -2.221086 H 1.630323 1.637808 -3.154737 C 2.833799 0.783182 -1.896598 H 3.598657 0.698346 -2.690012 H 3.195422 0.993046 -0.912383 H 2.357279 -0.227422 -1.810413 Methanol-30water-NPT-pos-1_05462 FINAL SINGLE POINT ENERGY -115.608370405402 Magnitude (Debye) : 1.62418 O 1.858308 1.714891 -2.216070 H 1.637513 1.635685 -3.136046 C 2.839438 0.782862 -1.896546 H 3.614676 0.705461 -2.684132 H 3.198792 1.011177 -0.908743 H 2.348084 -0.213649 -1.813379 Methanol-30water-NPT-pos-1_05463 FINAL SINGLE POINT ENERGY -115.608698671724 Magnitude (Debye) : 1.63974 O 1.857560 1.712701 -2.210785 H 1.640023 1.632446 -3.126514 C 2.844725 0.781142 -1.896764 H 3.629376 0.715338 -2.671002 H 3.204871 1.029337 -0.904096 H 2.342296 -0.198253 -1.816951 Methanol-30water-NPT-pos-1_05464 FINAL SINGLE POINT ENERGY -115.609001957450 Magnitude (Debye) : 1.66472 O 1.856842 1.711421 -2.205114 H 1.637108 1.628041 -3.128614 C 2.849679 0.778387 -1.896917 H 3.642584 0.727576 -2.651794 H 3.212150 1.045589 -0.900764 H 2.340106 -0.184193 -1.820622 Methanol-30water-NPT-pos-1_05465 FINAL SINGLE POINT ENERGY -115.608753139410 Magnitude (Debye) : 1.69186 O 1.856135 1.711013 -2.199329 H 1.629573 1.622891 -3.138523 C 2.854270 0.775032 -1.896640 H 3.655150 0.741626 -2.628868 H 3.219049 1.058101 -0.900596 H 2.341152 -0.174779 -1.823919 Methanol-30water-NPT-pos-1_05466 FINAL SINGLE POINT ENERGY -115.607922482902 Magnitude (Debye) : 1.71299 O 1.855389 1.711397 -2.193918 H 1.619152 1.617708 -3.148870 C 2.858408 0.771489 -1.895645 H 3.668541 0.756872 -2.605238 H 3.224292 1.065467 -0.904208 H 2.344900 -0.172753 -1.826539 Methanol-30water-NPT-pos-1_05467 FINAL SINGLE POINT ENERGY -115.607294735692 Magnitude (Debye) : 1.72243 O 1.854572 1.712462 -2.189331 H 1.607580 1.613167 -3.152849 C 2.861949 0.768050 -1.893798 H 3.684082 0.772702 -2.583760 H 3.227142 1.066929 -0.910668 H 2.351120 -0.179314 -1.828453 Methanol-30water-NPT-pos-1_05468 FINAL SINGLE POINT ENERGY -115.607529586837 Magnitude (Debye) : 1.71892 O 1.853710 1.714076 -2.185819 H 1.596027 1.609680 -3.146617 C 2.864735 0.764832 -1.891172 H 3.702073 0.788530 -2.566308 H 3.227487 1.062454 -0.917584 H 2.360159 -0.193606 -1.829939 Methanol-30water-NPT-pos-1_05469 FINAL SINGLE POINT ENERGY -115.608439010394 Magnitude (Debye) : 1.70550 O 1.852880 1.716102 -2.183379 H 1.584861 1.607261 -3.130041 C 2.866658 0.761798 -1.888031 H 3.721294 0.803778 -2.553329 H 3.225724 1.052638 -0.921624 H 2.372775 -0.212999 -1.831512 Methanol-30water-NPT-pos-1_05470 FINAL SINGLE POINT ENERGY -115.609287462285 Magnitude (Debye) : 1.68828 O 1.852217 1.718405 -2.181747 H 1.573515 1.605462 -3.106671 C 2.867695 0.758835 -1.884733 H 3.739277 0.817869 -2.544033 H 3.222446 1.038407 -0.919523 H 2.389658 -0.233994 -1.833792 Methanol-30water-NPT-pos-1_05471 FINAL SINGLE POINT ENERGY -115.609678729531 Magnitude (Debye) : 1.67448 O 1.851894 1.720870 -2.180453 H 1.560504 1.603389 -3.082961 C 2.867918 0.755848 -1.881573 H 3.753173 0.830276 -2.536992 H 3.217982 1.020607 -0.909365 H 2.410956 -0.253229 -1.837377 Methanol-30water-NPT-pos-1_05472 FINAL SINGLE POINT ENERGY -115.609905049155 Magnitude (Debye) : 1.66999 O 1.852090 1.723401 -2.178970 H 1.543932 1.599926 -3.065971 C 2.867475 0.752821 -1.878664 H 3.760687 0.840623 -2.530758 H 3.212071 0.999745 -0.891541 H 2.436030 -0.268268 -1.842765 Methanol-30water-NPT-pos-1_05473 FINAL SINGLE POINT ENERGY -115.610276710969 Magnitude (Debye) : 1.67728 O 1.852911 1.725904 -2.176966 H 1.522725 1.594247 -3.059514 C 2.866545 0.749829 -1.875905 H 3.760739 0.848780 -2.524301 H 3.203930 0.976062 -0.868713 H 2.463435 -0.278039 -1.850329 Methanol-30water-NPT-pos-1_05474 FINAL SINGLE POINT ENERGY -115.610260580876 Magnitude (Debye) : 1.69458 O 1.854316 1.728264 -2.174491 H 1.497822 1.586302 -3.061519 C 2.865283 0.747017 -1.873058 H 3.753774 0.854914 -2.517250 H 3.192672 0.949845 -0.844779 H 2.491072 -0.282958 -1.860320 Methanol-30water-NPT-pos-1_05475 FINAL SINGLE POINT ENERGY -115.609239767518 Magnitude (Debye) : 1.71638 O 1.856135 1.730353 -2.171881 H 1.471996 1.576781 -3.065619 C 2.863775 0.744559 -1.869843 H 3.741763 0.859503 -2.509965 H 3.177779 0.921697 -0.823550 H 2.516466 -0.284729 -1.872914 Methanol-30water-NPT-pos-1_05476 FINAL SINGLE POINT ENERGY -115.607744149049 Magnitude (Debye) : 1.73558 O 1.858157 1.732060 -2.169520 H 1.448496 1.566646 -3.065070 C 2.862015 0.742616 -1.866032 H 3.727859 0.863270 -2.503409 H 3.159365 0.892601 -0.807746 H 2.537135 -0.285760 -1.888246 Methanol-30water-NPT-pos-1_05477 FINAL SINGLE POINT ENERGY -115.606832149844 Magnitude (Debye) : 1.74629 O 1.860211 1.733312 -2.167665 H 1.429784 1.556666 -3.055508 C 2.859917 0.741270 -1.861512 H 3.715636 0.867031 -2.498738 H 3.138206 0.863818 -0.798463 H 2.551015 -0.288198 -1.906426 Methanol-30water-NPT-pos-1_05478 FINAL SINGLE POINT ENERGY -115.607033063254 Magnitude (Debye) : 1.74599 O 1.862205 1.734086 -2.166368 H 1.416841 1.547136 -3.035922 C 2.857365 0.740480 -1.856344 H 3.707987 0.871455 -2.496636 H 3.115595 0.836683 -0.795035 H 2.556819 -0.292912 -1.927493 Methanol-30water-NPT-pos-1_05479 FINAL SINGLE POINT ENERGY -115.607813952131 Magnitude (Debye) : 1.73619 O 1.864148 1.734414 -2.165471 H 1.408853 1.537729 -3.008751 C 2.854274 0.740068 -1.850799 H 3.706127 0.876831 -2.496694 H 3.093128 0.812390 -0.795212 H 2.554209 -0.298975 -1.951290 Methanol-30water-NPT-pos-1_05480 FINAL SINGLE POINT ENERGY -115.608210918136 Magnitude (Debye) : 1.72180 O 1.866149 1.734385 -2.164625 H 1.403191 1.527442 -2.979443 C 2.850629 0.739767 -1.845334 H 3.709316 0.882960 -2.497273 H 3.072424 0.791789 -0.795739 H 2.543720 -0.304006 -1.977348 Methanol-30water-NPT-pos-1_05481 FINAL SINGLE POINT ENERGY -115.608107358504 Magnitude (Debye) : 1.70930 O 1.868380 1.734137 -2.163399 H 1.396083 1.514817 -2.954854 C 2.846485 0.739303 -1.840466 H 3.715455 0.889259 -2.496019 H 3.054808 0.775266 -0.793426 H 2.526502 -0.305126 -2.004862 Methanol-30water-NPT-pos-1_05482 FINAL SINGLE POINT ENERGY -115.608275162021 Magnitude (Debye) : 1.70426 O 1.870965 1.733811 -2.161484 H 1.384477 1.498685 -2.939970 C 2.841937 0.738459 -1.836603 H 3.722093 0.894964 -2.490660 H 3.041030 0.762730 -0.786479 H 2.504037 -0.300000 -2.032773 Methanol-30water-NPT-pos-1_05483 FINAL SINGLE POINT ENERGY -115.608739415426 Magnitude (Debye) : 1.70921 O 1.873840 1.733489 -2.158895 H 1.368214 1.479184 -2.934731 C 2.837093 0.737112 -1.833909 H 3.727278 0.899333 -2.479690 H 3.031133 0.753719 -0.775373 H 2.477868 -0.287572 -2.059951 Methanol-30water-NPT-pos-1_05484 FINAL SINGLE POINT ENERGY -115.608691648202 Magnitude (Debye) : 1.72231 O 1.876755 1.733181 -2.155961 H 1.350269 1.458037 -2.934317 C 2.832052 0.735238 -1.832289 H 3.730049 0.901792 -2.462727 H 3.024560 0.747541 -0.762620 H 2.449406 -0.268411 -2.085390 Methanol-30water-NPT-pos-1_05485 FINAL SINGLE POINT ENERGY -115.607885576112 Magnitude (Debye) : 1.73798 O 1.879395 1.732873 -2.153114 H 1.334777 1.437750 -2.932534 C 2.826891 0.732909 -1.831462 H 3.730591 0.901999 -2.440587 H 3.020405 0.743390 -0.751613 H 2.419786 -0.244679 -2.108384 Methanol-30water-NPT-pos-1_05486 FINAL SINGLE POINT ENERGY -115.606912221917 Magnitude (Debye) : 1.74964 O 1.881515 1.732580 -2.150701 H 1.324966 1.420585 -2.924797 C 2.821648 0.730260 -1.831077 H 3.730133 0.899858 -2.415131 H 3.017660 0.740412 -0.745284 H 2.389823 -0.219716 -2.128602 Methanol-30water-NPT-pos-1_05487 FINAL SINGLE POINT ENERGY -115.606364475033 Magnitude (Debye) : 1.75261 O 1.883000 1.732382 -2.148902 H 1.322118 1.407910 -2.909348 C 2.816318 0.727433 -1.830807 H 3.730544 0.895460 -2.388890 H 3.015386 0.737768 -0.745180 H 2.360128 -0.197253 -2.146010 Methanol-30water-NPT-pos-1_05488 FINAL SINGLE POINT ENERGY -115.606257699194 Magnitude (Debye) : 1.74586 O 1.883883 1.732413 -2.147698 H 1.325252 1.399890 -2.887446 C 2.810848 0.724514 -1.830440 H 3.733627 0.888957 -2.364517 H 3.012822 0.734686 -0.751040 H 2.331389 -0.180406 -2.160640 Methanol-30water-NPT-pos-1_05489 FINAL SINGLE POINT ENERGY -115.606031730518 Magnitude (Debye) : 1.73241 O 1.884338 1.732860 -2.146884 H 1.331189 1.395390 -2.863141 C 2.805173 0.721496 -1.829943 H 3.740260 0.880415 -2.344173 H 3.009459 0.730512 -0.760822 H 2.304675 -0.170850 -2.172332 Methanol-30water-NPT-pos-1_05490 FINAL SINGLE POINT ENERGY -115.605360571158 Magnitude (Debye) : 1.71832 O 1.884647 1.733933 -2.146130 H 1.335216 1.392259 -2.842314 C 2.799258 0.718279 -1.829475 H 3.749782 0.869729 -2.329111 H 3.005080 0.724759 -0.771169 H 2.281503 -0.168599 -2.180632 Methanol-30water-NPT-pos-1_05491 FINAL SINGLE POINT ENERGY -115.604797934738 Magnitude (Debye) : 1.71021 O 1.885082 1.735796 -2.145131 H 1.332932 1.388365 -2.830299 C 2.793123 0.714712 -1.829309 H 3.760060 0.856689 -2.319613 H 2.999705 0.717130 -0.778390 H 2.263553 -0.172414 -2.184906 Methanol-30water-NPT-pos-1_05492 FINAL SINGLE POINT ENERGY -115.604854861512 Magnitude (Debye) : 1.71265 O 1.885744 1.738463 -2.143805 H 1.322862 1.383189 -2.828715 C 2.786855 0.710645 -1.829688 H 3.768199 0.841145 -2.315236 H 2.993426 0.707537 -0.779807 H 2.252192 -0.180530 -2.184603 Methanol-30water-NPT-pos-1_05493 FINAL SINGLE POINT ENERGY -115.605165036211 Magnitude (Debye) : 1.72649 O 1.886501 1.741761 -2.142363 H 1.307475 1.378484 -2.834450 C 2.780585 0.705970 -1.830690 H 3.771492 0.823176 -2.315170 H 2.986229 0.696116 -0.774928 H 2.248044 -0.191308 -2.179490 Methanol-30water-NPT-pos-1_05494 FINAL SINGLE POINT ENERGY -115.605390590208 Magnitude (Debye) : 1.74882 O 1.887103 1.745411 -2.141172 H 1.291405 1.377167 -2.841990 C 2.774465 0.700644 -1.832184 H 3.768192 0.803176 -2.318543 H 2.977958 0.683238 -0.765652 H 2.250773 -0.203645 -2.169793 Methanol-30water-NPT-pos-1_05495 FINAL SINGLE POINT ENERGY -115.605832475967 Magnitude (Debye) : 1.77425 O 1.887340 1.749132 -2.140568 H 1.278927 1.381705 -2.846425 C 2.768628 0.694693 -1.833881 H 3.757923 0.781847 -2.324662 H 2.968464 0.669497 -0.755381 H 2.259081 -0.217134 -2.156210 Methanol-30water-NPT-pos-1_05496 FINAL SINGLE POINT ENERGY -115.606842279524 Magnitude (Debye) : 1.79693 O 1.887126 1.752713 -2.140745 H 1.272504 1.393239 -2.845050 C 2.763136 0.688204 -1.835442 H 3.741767 0.760122 -2.333151 H 2.957799 0.655665 -0.747644 H 2.270889 -0.231992 -2.139800 Methanol-30water-NPT-pos-1_05497 FINAL SINGLE POINT ENERGY -115.608240271485 Magnitude (Debye) : 1.81237 O 1.886522 1.756023 -2.141718 H 1.272315 1.411376 -2.837823 C 2.757954 0.681291 -1.836568 H 3.722028 0.739039 -2.344001 H 2.946341 0.642606 -0.744974 H 2.283692 -0.248738 -2.121791 Methanol-30water-NPT-pos-1_05498 FINAL SINGLE POINT ENERGY -115.609322819410 Magnitude (Debye) : 1.81865 O 1.885728 1.759016 -2.143314 H 1.276202 1.434309 -2.827359 C 2.752944 0.674064 -1.837078 H 3.701663 0.719580 -2.357459 H 2.934810 0.631194 -0.748269 H 2.295012 -0.267696 -2.103343 Methanol-30water-NPT-pos-1_05499 FINAL SINGLE POINT ENERGY -115.609513949636 Magnitude (Debye) : 1.81658 O 1.885055 1.761715 -2.145205 H 1.280054 1.459225 -2.818465 C 2.747913 0.666590 -1.836959 H 3.683409 0.702525 -2.373731 H 2.924221 0.622220 -0.756600 H 2.302830 -0.288495 -2.085370 Methanol-30water-NPT-pos-1_05500 FINAL SINGLE POINT ENERGY -115.609076527445 Magnitude (Debye) : 1.80880 O 1.884833 1.764155 -2.147010 H 1.279266 1.483238 -2.816502 C 2.742678 0.658880 -1.836400 H 3.668867 0.688333 -2.392555 H 2.915781 0.616325 -0.767409 H 2.305847 -0.309843 -2.068464 Methanol-30water-NPT-pos-1_05501 FINAL SINGLE POINT ENERGY -115.608610691911 Magnitude (Debye) : 1.79827 O 1.885238 1.766303 -2.148488 H 1.271439 1.504721 -2.824419 C 2.737121 0.650903 -1.835753 H 3.658015 0.677100 -2.412909 H 2.910732 0.613956 -0.777180 H 2.303485 -0.329748 -2.052937 Methanol-30water-NPT-pos-1_05502 FINAL SINGLE POINT ENERGY -115.608042821850 Magnitude (Debye) : 1.78735 O 1.886172 1.768027 -2.149679 H 1.258377 1.523955 -2.840600 C 2.731209 0.642631 -1.835435 H 3.649468 0.668591 -2.433084 H 2.910126 0.615359 -0.782658 H 2.295728 -0.346061 -2.038908 Methanol-30water-NPT-pos-1_05503 FINAL SINGLE POINT ENERGY -115.607180173924 Magnitude (Debye) : 1.77735 O 1.887340 1.769151 -2.150844 H 1.245045 1.542318 -2.859981 C 2.724987 0.634074 -1.835768 H 3.641261 0.662294 -2.451119 H 2.914558 0.620593 -0.782288 H 2.282896 -0.357063 -2.026391 Methanol-30water-NPT-pos-1_05504 FINAL SINGLE POINT ENERGY -115.606455538922 Magnitude (Debye) : 1.76831 O 1.888431 1.769542 -2.152282 H 1.236701 1.561006 -2.877089 C 2.718547 0.625321 -1.836866 H 3.631677 0.657502 -2.465343 H 2.923957 0.629493 -0.777087 H 2.265450 -0.361898 -2.015339 Methanol-30water-NPT-pos-1_05505 FINAL SINGLE POINT ENERGY -115.606428567580 Magnitude (Debye) : 1.75933 O 1.889251 1.769155 -2.154188 H 1.236795 1.580390 -2.888247 C 2.712004 0.616549 -1.838616 H 3.619798 0.653379 -2.474814 H 2.937551 0.641596 -0.770265 H 2.243842 -0.360752 -2.005673 Methanol-30water-NPT-pos-1_05506 FINAL SINGLE POINT ENERGY -115.607119907244 Magnitude (Debye) : 1.74918 O 1.889765 1.768025 -2.156590 H 1.246186 1.599972 -2.892450 C 2.705451 0.608010 -1.840759 H 3.605706 0.649032 -2.479533 H 2.954033 0.656098 -0.765852 H 2.218428 -0.354785 -1.997282 Methanol-30water-NPT-pos-1_05507 FINAL SINGLE POINT ENERGY -115.607957869969 Magnitude (Debye) : 1.73711 O 1.890090 1.766258 -2.159331 H 1.263058 1.618603 -2.891580 C 2.698934 0.599999 -1.842994 H 3.590433 0.643567 -2.480475 H 2.971835 0.671911 -0.767253 H 2.189499 -0.345816 -1.990010 Methanol-30water-NPT-pos-1_05508 FINAL SINGLE POINT ENERGY -115.608276605680 Magnitude (Debye) : 1.72306 O 1.890471 1.763999 -2.162088 H 1.283310 1.634803 -2.890175 C 2.692431 0.592788 -1.845069 H 3.575670 0.636137 -2.479416 H 2.989431 0.687816 -0.776286 H 2.157436 -0.335785 -1.983614 Methanol-30water-NPT-pos-1_05509 FINAL SINGLE POINT ENERGY -115.608133674776 Magnitude (Debye) : 1.70752 O 1.891203 1.761412 -2.164455 H 1.301844 1.647192 -2.894175 C 2.685857 0.586567 -1.846844 H 3.563249 0.625963 -2.478538 H 3.005590 0.702641 -0.792785 H 2.122949 -0.326171 -1.977733 Methanol-30water-NPT-pos-1_05510 FINAL SINGLE POINT ENERGY -115.608088516442 Magnitude (Debye) : 1.69118 O 1.892465 1.758634 -2.166130 H 1.315112 1.655006 -2.907982 C 2.679082 0.581403 -1.848337 H 3.554436 0.612357 -2.479858 H 3.019583 0.715438 -0.814617 H 2.087282 -0.317619 -1.971880 Methanol-30water-NPT-pos-1_05511 FINAL SINGLE POINT ENERGY -115.607994453238 Magnitude (Debye) : 1.67524 O 1.894189 1.755758 -2.167115 H 1.323440 1.658376 -2.931357 C 2.671982 0.577245 -1.849748 H 3.549303 0.594752 -2.484658 H 3.031299 0.725604 -0.838098 H 2.052198 -0.309971 -1.965496 Methanol-30water-NPT-pos-1_05512 FINAL SINGLE POINT ENERGY -115.607300419903 Magnitude (Debye) : 1.66149 O 1.896096 1.752842 -2.167719 H 1.330575 1.658086 -2.959433 C 2.664491 0.573952 -1.851410 H 3.546520 0.572790 -2.493168 H 3.041172 0.732895 -0.858865 H 2.019697 -0.302660 -1.958049 Methanol-30water-NPT-pos-1_05513 FINAL SINGLE POINT ENERGY -115.606358286005 Magnitude (Debye) : 1.65171 O 1.897878 1.749942 -2.168376 H 1.340993 1.655103 -2.985795 C 2.656642 0.571357 -1.853675 H 3.543732 0.546440 -2.504665 H 3.049843 0.737284 -0.873233 H 1.991593 -0.295189 -1.949119 Methanol-30water-NPT-pos-1_05514 FINAL SINGLE POINT ENERGY -115.606147749254 Magnitude (Debye) : 1.64719 O 1.899331 1.747122 -2.169453 H 1.357708 1.650265 -3.005407 C 2.648582 0.569305 -1.856759 H 3.538292 0.516093 -2.517872 H 3.057631 0.738727 -0.879575 H 1.969109 -0.287499 -1.938448 Methanol-30water-NPT-pos-1_05515 FINAL SINGLE POINT ENERGY -115.607086527873 Magnitude (Debye) : 1.64854 O 1.900403 1.744456 -2.171154 H 1.381481 1.644160 -3.016011 C 2.640553 0.567685 -1.860647 H 3.527984 0.482556 -2.531421 H 3.064171 0.737014 -0.878906 H 1.952620 -0.280106 -1.925939 Methanol-30water-NPT-pos-1_05516 FINAL SINGLE POINT ENERGY -115.608624237541 Magnitude (Debye) : 1.65557 O 1.901175 1.742025 -2.173481 H 1.410856 1.637105 -3.018549 C 2.632839 0.566414 -1.865106 H 3.511514 0.446962 -2.544243 H 3.068528 0.731851 -0.874266 H 1.941609 -0.274030 -1.911624 Methanol-30water-NPT-pos-1_05517 FINAL SINGLE POINT ENERGY -115.609850613565 Magnitude (Debye) : 1.66737 O 1.901836 1.739915 -2.176235 H 1.442538 1.629157 -3.017131 C 2.625691 0.565412 -1.869778 H 3.488748 0.410611 -2.555832 H 3.069689 0.723083 -0.869374 H 1.934834 -0.270514 -1.895625 Methanol-30water-NPT-pos-1_05518 FINAL SINGLE POINT ENERGY -115.610382332408 Magnitude (Debye) : 1.68274 O 1.902614 1.738209 -2.179073 H 1.472265 1.620180 -3.018077 C 2.619251 0.564563 -1.874272 H 3.460717 0.374790 -2.566362 H 3.067076 0.710897 -0.867378 H 1.930686 -0.270605 -1.878115 Methanol-30water-NPT-pos-1_05519 FINAL SINGLE POINT ENERGY -115.610634040843 Magnitude (Debye) : 1.70014 O 1.903678 1.736967 -2.181675 H 1.496491 1.610106 -3.027185 C 2.613511 0.563694 -1.878245 H 3.429406 0.340602 -2.576647 H 3.060860 0.695897 -0.870098 H 1.927627 -0.274715 -1.859318 Methanol-30water-NPT-pos-1_05520 FINAL SINGLE POINT ENERGY -115.610723565345 Magnitude (Debye) : 1.71738 O 1.905036 1.736195 -2.183980 H 1.514152 1.599390 -3.046008 C 2.608308 0.562568 -1.881454 H 3.397313 0.308874 -2.587889 H 3.052065 0.679072 -0.877717 H 1.924541 -0.282336 -1.839561 Methanol-30water-NPT-pos-1_05521 FINAL SINGLE POINT ENERGY -115.610072579747 Magnitude (Debye) : 1.73187 O 1.906536 1.735833 -2.186260 H 1.526851 1.589236 -3.070595 C 2.603379 0.560905 -1.883811 H 3.366813 0.280183 -2.601231 H 3.042510 0.661689 -0.888806 H 1.920855 -0.292088 -1.819323 Methanol-30water-NPT-pos-1_05522 FINAL SINGLE POINT ENERGY -115.608630043480 Magnitude (Debye) : 1.74168 O 1.907978 1.735780 -2.188961 H 1.537270 1.581253 -3.094174 C 2.598444 0.558419 -1.885402 H 3.339532 0.255010 -2.617224 H 3.034579 0.645126 -0.900717 H 1.916405 -0.302076 -1.799259 Methanol-30water-NPT-pos-1_05523 FINAL SINGLE POINT ENERGY -115.607241821229 Magnitude (Debye) : 1.74654 O 1.909222 1.735932 -2.192468 H 1.547548 1.576852 -3.110777 C 2.593290 0.554859 -1.886456 H 3.316014 0.233888 -2.635465 H 3.030758 0.630670 -0.910437 H 1.911203 -0.310395 -1.780125 Methanol-30water-NPT-pos-1_05524 FINAL SINGLE POINT ENERGY -115.606852266223 Magnitude (Debye) : 1.74782 O 1.910223 1.736210 -2.196969 H 1.558582 1.576833 -3.117302 C 2.587823 0.550056 -1.887239 H 3.295841 0.217417 -2.654641 H 3.032985 0.619339 -0.915849 H 1.905224 -0.315559 -1.762649 Methanol-30water-NPT-pos-1_05525 FINAL SINGLE POINT ENERGY -115.607525336325 Magnitude (Debye) : 1.74788 O 1.911034 1.736559 -2.202407 H 1.569948 1.581220 -3.114195 C 2.582076 0.543957 -1.887928 H 3.278087 0.206095 -2.672950 H 3.042024 0.611765 -0.916844 H 1.898278 -0.316780 -1.747382 Methanol-30water-NPT-pos-1_05526 FINAL SINGLE POINT ENERGY -115.608450839877 Magnitude (Debye) : 1.74935 O 1.911787 1.736958 -2.208468 H 1.580035 1.589280 -3.105437 C 2.576186 0.536643 -1.888547 H 3.261807 0.200091 -2.688649 H 3.057235 0.608160 -0.915517 H 1.889971 -0.314065 -1.734584 Methanol-30water-NPT-pos-1_05527 FINAL SINGLE POINT ENERGY -115.608940806337 Magnitude (Debye) : 1.75430 O 1.912660 1.737402 -2.214643 H 1.586416 1.599732 -3.097698 C 2.570345 0.528330 -1.888998 H 3.246376 0.199066 -2.700524 H 3.076849 0.608347 -0.915271 H 1.879741 -0.308169 -1.724173 Methanol-30water-NPT-pos-1_05528 FINAL SINGLE POINT ENERGY -115.609242224927 Magnitude (Debye) : 1.76306 O 1.913818 1.737887 -2.220395 H 1.586774 1.611229 -3.097761 C 2.564735 0.519343 -1.889145 H 3.231652 0.202100 -2.708169 H 3.098555 0.611826 -0.919482 H 1.866970 -0.300394 -1.715758 Methanol-30water-NPT-pos-1_05529 FINAL SINGLE POINT ENERGY -115.609734069531 Magnitude (Debye) : 1.77359 O 1.915325 1.738378 -2.225424 H 1.580318 1.622960 -3.108496 C 2.559473 0.510073 -1.888893 H 3.217972 0.207741 -2.712064 H 3.120090 0.617885 -0.930448 H 1.851210 -0.292225 -1.708750 Methanol-30water-NPT-pos-1_05530 FINAL SINGLE POINT ENERGY -115.609927350001 Magnitude (Debye) : 1.78219 O 1.917100 1.738806 -2.229815 H 1.568591 1.634822 -3.126687 C 2.554578 0.500916 -1.888229 H 3.206009 0.214163 -2.713448 H 3.139684 0.625723 -0.948847 H 1.832489 -0.284879 -1.702522 Methanol-30water-NPT-pos-1_05531 FINAL SINGLE POINT ENERGY -115.609327507643 Magnitude (Debye) : 1.78537 O 1.918971 1.739104 -2.233916 H 1.554675 1.646977 -3.145304 C 2.549962 0.492211 -1.887246 H 3.196484 0.219409 -2.713977 H 3.156358 0.634578 -0.973606 H 1.811555 -0.278944 -1.696564 Methanol-30water-NPT-pos-1_05532 FINAL SINGLE POINT ENERGY -115.608280299084 Magnitude (Debye) : 1.78159 O 1.920776 1.739240 -2.238087 H 1.541672 1.659342 -3.157567 C 2.545454 0.484207 -1.886162 H 3.189786 0.221688 -2.715218 H 3.170055 0.643847 -1.002093 H 1.789906 -0.274283 -1.690562 Methanol-30water-NPT-pos-1_05533 FINAL SINGLE POINT ENERGY -115.607457635940 Magnitude (Debye) : 1.77168 O 1.922422 1.739218 -2.242543 H 1.531658 1.671442 -3.159476 C 2.540850 0.477053 -1.885308 H 3.185635 0.219632 -2.718124 H 3.181556 0.653140 -1.030641 H 1.769506 -0.270264 -1.684374 Methanol-30water-NPT-pos-1_05534 FINAL SINGLE POINT ENERGY -115.607203718168 Magnitude (Debye) : 1.75809 O 1.923912 1.739064 -2.247291 H 1.525215 1.682519 -3.150634 C 2.535986 0.470827 -1.885068 H 3.182984 0.212441 -2.722747 H 3.192054 0.662230 -1.055455 H 1.752304 -0.266147 -1.677932 Methanol-30water-NPT-pos-1_05535 FINAL SINGLE POINT ENERGY -115.607253449933 Magnitude (Debye) : 1.74390 O 1.925343 1.738809 -2.252115 H 1.521267 1.691712 -3.134282 C 2.530808 0.465574 -1.885781 H 3.180213 0.199914 -2.728318 H 3.202422 0.670867 -1.073738 H 1.739735 -0.261458 -1.671132 Methanol-30water-NPT-pos-1_05536 FINAL SINGLE POINT ENERGY -115.607187750652 Magnitude (Debye) : 1.73208 O 1.926893 1.738471 -2.256614 H 1.517182 1.698218 -3.116672 C 2.525411 0.461349 -1.887642 H 3.175552 0.182359 -2.733620 H 3.212530 0.678571 -1.084548 H 1.732381 -0.256209 -1.663751 Methanol-30water-NPT-pos-1_05537 FINAL SINGLE POINT ENERGY -115.607167069361 Magnitude (Debye) : 1.72471 O 1.928771 1.738048 -2.260329 H 1.509603 1.701436 -3.105000 C 2.520031 0.458232 -1.890660 H 3.167526 0.160466 -2.737465 H 3.221097 0.684561 -1.088870 H 1.729853 -0.250934 -1.655423 Methanol-30water-NPT-pos-1_05538 FINAL SINGLE POINT ENERGY -115.607681855347 Magnitude (Debye) : 1.72250 O 1.931108 1.737523 -2.262990 H 1.496288 1.701065 -3.103565 C 2.514961 0.456314 -1.894695 H 3.155281 0.135151 -2.739083 H 3.226226 0.687934 -1.088914 H 1.730946 -0.246535 -1.645683 Methanol-30water-NPT-pos-1_05539 FINAL SINGLE POINT ENERGY -115.608450321163 Magnitude (Debye) : 1.72448 O 1.933854 1.736868 -2.264711 H 1.477830 1.697122 -3.110780 C 2.510455 0.455653 -1.899519 H 3.138743 0.107405 -2.738364 H 3.226227 0.687951 -1.087169 H 1.734029 -0.243945 -1.634074 Methanol-30water-NPT-pos-1_05540 FINAL SINGLE POINT ENERGY -115.608874003623 Magnitude (Debye) : 1.72781 O 1.936805 1.736054 -2.265922 H 1.457349 1.689900 -3.120442 C 2.506643 0.456234 -1.904869 H 3.118588 0.078177 -2.735907 H 3.220268 0.684267 -1.085653 H 1.737571 -0.243691 -1.620329 Methanol-30water-NPT-pos-1_05541 FINAL SINGLE POINT ENERGY -115.609023443058 Magnitude (Debye) : 1.72868 O 1.939727 1.735066 -2.267119 H 1.438578 1.679885 -3.125705 C 2.503490 0.457932 -1.910480 H 3.096045 0.048309 -2.732874 H 3.208706 0.677036 -1.085501 H 1.740602 -0.245538 -1.604549 Methanol-30water-NPT-pos-1_05542 FINAL SINGLE POINT ENERGY -115.609332527573 Magnitude (Debye) : 1.72424 O 1.942454 1.733905 -2.268680 H 1.424211 1.667664 -3.121991 C 2.500815 0.460510 -1.916116 H 3.072565 0.018565 -2.730647 H 3.193102 0.666885 -1.086832 H 1.742840 -0.248420 -1.587303 Methanol-30water-NPT-pos-1_05543 FINAL SINGLE POINT ENERGY -115.609916139910 Magnitude (Debye) : 1.71412 O 1.944930 1.732588 -2.270788 H 1.415099 1.653827 -3.108043 C 2.498351 0.463634 -1.921594 H 3.049427 -0.010242 -2.730369 H 3.175972 0.654802 -1.088870 H 1.744483 -0.250720 -1.569567 Methanol-30water-NPT-pos-1_05544 FINAL SINGLE POINT ENERGY -115.610288134132 Magnitude (Debye) : 1.70074 O 1.947223 1.731150 -2.273407 H 1.409987 1.638861 -3.085999 C 2.495832 0.466916 -1.926796 H 3.027450 -0.037112 -2.732563 H 3.160306 0.641941 -1.090325 H 1.745797 -0.250752 -1.552522 Methanol-30water-NPT-pos-1_05545 FINAL SINGLE POINT ENERGY -115.609982857298 Magnitude (Debye) : 1.68861 O 1.949505 1.729642 -2.276301 H 1.405580 1.623039 -3.060918 C 2.493064 0.469963 -1.931644 H 3.006928 -0.060807 -2.737007 H 3.148872 0.629391 -1.090065 H 1.746781 -0.247214 -1.537298 Methanol-30water-NPT-pos-1_05546 FINAL SINGLE POINT ENERGY -115.609186852948 Magnitude (Debye) : 1.68283 O 1.952009 1.728133 -2.279126 H 1.397372 1.606388 -3.039224 C 2.489981 0.472431 -1.936044 H 2.987791 -0.079992 -2.742932 H 3.143525 0.617976 -1.087851 H 1.747008 -0.239487 -1.524742 Methanol-30water-NPT-pos-1_05547 FINAL SINGLE POINT ENERGY -115.608614836744 Magnitude (Debye) : 1.68689 O 1.954905 1.726693 -2.281629 H 1.381730 1.588940 -3.025595 C 2.486650 0.474066 -1.939848 H 2.969865 -0.093524 -2.749405 H 3.144805 0.608185 -1.084735 H 1.745663 -0.227726 -1.515273 Methanol-30water-NPT-pos-1_05548 FINAL SINGLE POINT ENERGY -115.608316633885 Magnitude (Debye) : 1.70052 O 1.958161 1.725367 -2.283842 H 1.358354 1.571264 -3.019975 C 2.483240 0.474730 -1.942865 H 2.953091 -0.100754 -2.755706 H 3.152024 0.600207 -1.082832 H 1.741716 -0.212794 -1.508832 Methanol-30water-NPT-pos-1_05549 FINAL SINGLE POINT ENERGY -115.607777222585 Magnitude (Debye) : 1.71926 O 1.961528 1.724155 -2.286070 H 1.330636 1.554670 -3.017871 C 2.479961 0.474400 -1.944905 H 2.937613 -0.101720 -2.761568 H 3.163731 0.594030 -1.084581 H 1.734188 -0.196038 -1.504946 Methanol-30water-NPT-pos-1_05550 FINAL SINGLE POINT ENERGY -115.607100759014 Magnitude (Debye) : 1.73645 O 1.964686 1.723041 -2.288691 H 1.303532 1.540784 -3.013553 C 2.476994 0.473146 -1.945830 H 2.923757 -0.097195 -2.767242 H 3.178245 0.589513 -1.091956 H 1.722480 -0.178968 -1.502902 Methanol-30water-NPT-pos-1_05551 FINAL SINGLE POINT ENERGY -115.607031013402 Magnitude (Debye) : 1.74646 O 1.967381 1.722021 -2.291988 H 1.281236 1.530949 -3.002834 C 2.474449 0.471102 -1.945581 H 2.911900 -0.088563 -2.773379 H 3.194088 0.586440 -1.105927 H 1.706687 -0.162895 -1.501996 Methanol-30water-NPT-pos-1_05552 FINAL SINGLE POINT ENERGY -115.607909981288 Magnitude (Debye) : 1.74700 O 1.969504 1.721123 -2.296069 H 1.265901 1.525864 -2.984145 C 2.472334 0.468412 -1.944199 H 2.902293 -0.077556 -2.780759 H 3.210249 0.584570 -1.126229 H 1.687810 -0.148667 -1.501734 Methanol-30water-NPT-pos-1_05553 FINAL SINGLE POINT ENERGY -115.609274180067 Magnitude (Debye) : 1.73963 O 1.971106 1.720404 -2.300854 H 1.257161 1.525453 -2.958605 C 2.470553 0.465204 -1.941832 H 2.894868 -0.065910 -2.789916 H 3.226327 0.583672 -1.151405 H 1.667702 -0.136611 -1.501910 Methanol-30water-NPT-pos-1_05554 FINAL SINGLE POINT ENERGY -115.610173559203 Magnitude (Debye) : 1.72891 O 1.972398 1.719941 -2.306088 H 1.252043 1.528861 -2.929676 C 2.468938 0.461568 -1.938739 H 2.889121 -0.055072 -2.800801 H 3.242514 0.583556 -1.179086 H 1.648727 -0.126686 -1.502507 Methanol-30water-NPT-pos-1_05555 FINAL SINGLE POINT ENERGY -115.610050902104 Magnitude (Debye) : 1.72053 O 1.973709 1.719815 -2.311398 H 1.245507 1.534657 -2.902289 C 2.467301 0.457575 -1.935271 H 2.884149 -0.046060 -2.812663 H 3.259368 0.584070 -1.206509 H 1.633241 -0.118750 -1.503505 Methanol-30water-NPT-pos-1_05556 FINAL SINGLE POINT ENERGY -115.609414939044 Magnitude (Debye) : 1.71893 O 1.975375 1.720084 -2.316421 H 1.232393 1.541373 -2.880932 C 2.465506 0.453301 -1.931821 H 2.878841 -0.039504 -2.824207 H 3.277347 0.585055 -1.231208 H 1.623064 -0.112799 -1.504689 Methanol-30water-NPT-pos-1_05557 FINAL SINGLE POINT ENERGY -115.608829318273 Magnitude (Debye) : 1.72561 O 1.977542 1.720735 -2.320969 H 1.210619 1.548257 -2.867219 C 2.463531 0.448860 -1.928754 H 2.872146 -0.035804 -2.833967 H 3.296254 0.586280 -1.251637 H 1.619104 -0.109098 -1.505543 Methanol-30water-NPT-pos-1_05558 FINAL SINGLE POINT ENERGY -115.608040926743 Magnitude (Debye) : 1.73890 O 1.980058 1.721677 -2.325093 H 1.182973 1.555573 -2.859043 C 2.461500 0.444420 -1.926364 H 2.863307 -0.035269 -2.840718 H 3.314941 0.587405 -1.267415 H 1.621201 -0.108195 -1.505231 Methanol-30water-NPT-pos-1_05559 FINAL SINGLE POINT ENERGY -115.606911937113 Magnitude (Debye) : 1.75498 O 1.982583 1.722780 -2.328980 H 1.155439 1.564058 -2.852337 C 2.459647 0.440195 -1.924848 H 2.852004 -0.038203 -2.843792 H 3.331519 0.588015 -1.279097 H 1.628241 -0.110783 -1.502693 Methanol-30water-NPT-pos-1_05560 FINAL SINGLE POINT ENERGY -115.606071908839 Magnitude (Debye) : 1.76942 O 1.984787 1.723919 -2.332813 H 1.133957 1.574232 -2.843438 C 2.458239 0.436411 -1.924314 H 2.838379 -0.044922 -2.843241 H 3.343969 0.587717 -1.287679 H 1.638566 -0.117444 -1.496862 Methanol-30water-NPT-pos-1_05561 FINAL SINGLE POINT ENERGY -115.606307931686 Magnitude (Debye) : 1.77843 O 1.986484 1.724996 -2.336690 H 1.122251 1.586111 -2.830342 C 2.457478 0.433259 -1.924785 H 2.822966 -0.055709 -2.839816 H 3.350798 0.586249 -1.294117 H 1.650587 -0.128279 -1.486961 Methanol-30water-NPT-pos-1_05562 FINAL SINGLE POINT ENERGY -115.607653401749 Magnitude (Debye) : 1.77979 O 1.987680 1.725941 -2.340600 H 1.120953 1.599221 -2.812963 C 2.457412 0.430846 -1.926204 H 2.806537 -0.070740 -2.834758 H 3.351497 0.583561 -1.299035 H 1.663352 -0.142596 -1.472820 Methanol-30water-NPT-pos-1_05563 FINAL SINGLE POINT ENERGY -115.609259062974 Magnitude (Debye) : 1.77334 O 1.988575 1.726695 -2.344420 H 1.127381 1.612737 -2.793002 C 2.457915 0.429166 -1.928448 H 2.789901 -0.089940 -2.829420 H 3.346722 0.579842 -1.302606 H 1.676750 -0.158818 -1.455022 Methanol-30water-NPT-pos-1_05564 FINAL SINGLE POINT ENERGY -115.610117642499 Magnitude (Debye) : 1.76127 O 1.989538 1.727206 -2.347938 H 1.135887 1.625657 -2.773549 C 2.458726 0.428101 -1.931374 H 2.773713 -0.112818 -2.824828 H 3.338215 0.575494 -1.304592 H 1.691236 -0.174740 -1.434807 Methanol-30water-NPT-pos-1_05565 FINAL SINGLE POINT ENERGY -115.610116835599 Magnitude (Debye) : 1.74740 O 1.991007 1.727413 -2.350916 H 1.139512 1.637063 -2.758082 C 2.459527 0.427452 -1.934855 H 2.758374 -0.138346 -2.821347 H 3.328439 0.571053 -1.304542 H 1.707284 -0.188025 -1.413759 Methanol-30water-NPT-pos-1_05566 FINAL SINGLE POINT ENERGY -115.609866158645 Magnitude (Debye) : 1.73582 O 1.993278 1.727244 -2.353205 H 1.133489 1.646453 -2.748755 C 2.460050 0.426990 -1.938800 H 2.744045 -0.164970 -2.818640 H 3.319960 0.567077 -1.302157 H 1.724908 -0.196701 -1.393423 Methanol-30water-NPT-pos-1_05567 FINAL SINGLE POINT ENERGY -115.609411470057 Magnitude (Debye) : 1.72943 O 1.996304 1.726612 -2.354838 H 1.118517 1.653883 -2.745069 C 2.460147 0.426502 -1.943129 H 2.730763 -0.190811 -2.815922 H 3.314728 0.564018 -1.297713 H 1.743421 -0.199513 -1.374987 Methanol-30water-NPT-pos-1_05568 FINAL SINGLE POINT ENERGY -115.608371754821 Magnitude (Debye) : 1.72876 O 1.999733 1.725443 -2.356002 H 1.100293 1.659719 -2.744372 C 2.459837 0.425841 -1.947745 H 2.718569 -0.214000 -2.812391 H 3.313564 0.562125 -1.292339 H 1.761447 -0.196073 -1.359080 Methanol-30water-NPT-pos-1_05569 FINAL SINGLE POINT ENERGY -115.607038201137 Magnitude (Debye) : 1.73151 O 2.003137 1.723699 -2.356932 H 1.085876 1.664276 -2.743605 C 2.459285 0.424948 -1.952509 H 2.707577 -0.233023 -2.807606 H 3.316138 0.561424 -1.287922 H 1.777116 -0.186826 -1.345723 Methanol-30water-NPT-pos-1_05570 FINAL SINGLE POINT ENERGY -115.606291849446 Magnitude (Debye) : 1.73355 O 2.006208 1.721395 -2.357820 H 1.080488 1.667674 -2.740633 C 2.458746 0.423850 -1.957248 H 2.697987 -0.246999 -2.801719 H 3.321390 0.561760 -1.286659 H 1.788400 -0.172858 -1.334428 Methanol-30water-NPT-pos-1_05571 FINAL SINGLE POINT ENERGY -115.606671336160 Magnitude (Debye) : 1.73080 O 2.008838 1.718583 -2.358780 H 1.086097 1.669864 -2.734736 C 2.458475 0.422638 -1.961769 H 2.690020 -0.255813 -2.795505 H 3.328080 0.562861 -1.290475 H 1.793555 -0.155572 -1.324475 Methanol-30water-NPT-pos-1_05572 FINAL SINGLE POINT ENERGY -115.607903013059 Magnitude (Debye) : 1.72098 O 2.011137 1.715345 -2.359826 H 1.101047 1.670706 -2.726668 C 2.458649 0.421424 -1.965870 H 2.683838 -0.260093 -2.790228 H 3.335246 0.564396 -1.300559 H 1.791582 -0.136301 -1.315308 Methanol-30water-NPT-pos-1_05573 FINAL SINGLE POINT ENERGY -115.609183104042 Magnitude (Debye) : 1.70465 O 2.013410 1.711778 -2.360880 H 1.120237 1.670016 -2.718530 C 2.459316 0.420303 -1.969349 H 2.679439 -0.261019 -2.787343 H 3.342461 0.566020 -1.317109 H 1.782592 -0.116025 -1.306904 Methanol-30water-NPT-pos-1_05574 FINAL SINGLE POINT ENERGY -115.609974186182 Magnitude (Debye) : 1.68506 O 2.016087 1.707989 -2.361798 H 1.136333 1.667606 -2.713279 C 2.460385 0.419320 -1.972036 H 2.676576 -0.259964 -2.788098 H 3.349932 0.567405 -1.339286 H 1.767886 -0.095303 -1.299905 Methanol-30water-NPT-pos-1_05575 FINAL SINGLE POINT ENERGY -115.610565205703 Magnitude (Debye) : 1.66660 O 2.019527 1.704090 -2.362456 H 1.142930 1.663353 -2.713490 C 2.461657 0.418458 -1.973838 H 2.674709 -0.258078 -2.793114 H 3.358439 0.568276 -1.365383 H 1.749694 -0.074460 -1.295404 Methanol-30water-NPT-pos-1_05576 FINAL SINGLE POINT ENERGY -115.610974731354 Magnitude (Debye) : 1.65300 O 2.023778 1.700195 -2.362853 H 1.138635 1.657282 -2.719762 C 2.462896 0.417642 -1.974788 H 2.673036 -0.255969 -2.802115 H 3.369072 0.568410 -1.393196 H 1.730669 -0.053868 -1.294499 Methanol-30water-NPT-pos-1_05577 FINAL SINGLE POINT ENERGY -115.610580443169 Magnitude (Debye) : 1.64609 O 2.028519 1.696420 -2.363150 H 1.128124 1.649601 -2.730276 C 2.463911 0.416764 -1.975043 H 2.670614 -0.253650 -2.813958 H 3.382734 0.567592 -1.420537 H 1.713331 -0.034166 -1.297826 Methanol-30water-NPT-pos-1_05578 FINAL SINGLE POINT ENERGY -115.609348607717 Magnitude (Debye) : 1.64570 O 2.033271 1.692887 -2.363587 H 1.118868 1.640631 -2.742044 C 2.464631 0.415718 -1.974846 H 2.666538 -0.250737 -2.826962 H 3.399562 0.565546 -1.445736 H 1.699602 -0.016338 -1.305250 Methanol-30water-NPT-pos-1_05579 FINAL SINGLE POINT ENERGY -115.608071504366 Magnitude (Debye) : 1.65037 O 2.037634 1.689718 -2.364384 H 1.117200 1.630720 -2.752441 C 2.465151 0.414436 -1.974475 H 2.660113 -0.246783 -2.839373 H 3.418556 0.561896 -1.467909 H 1.690510 -0.001666 -1.315774 Methanol-30water-NPT-pos-1_05580 FINAL SINGLE POINT ENERGY -115.607473739192 Magnitude (Debye) : 1.65835 O 2.041411 1.687032 -2.365674 H 1.126266 1.620192 -2.760053 C 2.465709 0.412897 -1.974195 H 2.650973 -0.241569 -2.849798 H 3.437702 0.556212 -1.486870 H 1.686108 0.008423 -1.327649 Methanol-30water-NPT-pos-1_05581 FINAL SINGLE POINT ENERGY -115.607595996930 Magnitude (Debye) : 1.66828 O 2.044630 1.684931 -2.367476 H 1.145453 1.609298 -2.764963 C 2.466613 0.411123 -1.974230 H 2.639114 -0.235290 -2.857492 H 3.454552 0.548122 -1.502823 H 1.685648 0.012588 -1.338699 Methanol-30water-NPT-pos-1_05582 FINAL SINGLE POINT ENERGY -115.607917623181 Magnitude (Debye) : 1.67976 O 2.047532 1.683489 -2.369679 H 1.170488 1.598137 -2.768811 C 2.468140 0.409159 -1.974736 H 2.624870 -0.228595 -2.862480 H 3.466966 0.537427 -1.516018 H 1.688019 0.009876 -1.346818 Methanol-30water-NPT-pos-1_05583 FINAL SINGLE POINT ENERGY -115.608088882270 Magnitude (Debye) : 1.69335 O 2.050507 1.682749 -2.372059 H 1.194410 1.586583 -2.774504 C 2.470431 0.407043 -1.975778 H 2.608831 -0.222519 -2.865500 H 3.473717 0.524174 -1.526541 H 1.692355 0.000038 -1.350535 Methanol-30water-NPT-pos-1_05584 FINAL SINGLE POINT ENERGY -115.608420243264 Magnitude (Debye) : 1.70962 O 2.053939 1.682714 -2.374353 H 1.210272 1.574373 -2.785109 C 2.473435 0.404785 -1.977328 H 2.591744 -0.218279 -2.867760 H 3.474831 0.508686 -1.534233 H 1.698517 -0.016263 -1.349419 Methanol-30water-NPT-pos-1_05585 FINAL SINGLE POINT ENERGY -115.609064271396 Magnitude (Debye) : 1.72805 O 2.057960 1.683327 -2.376390 H 1.215218 1.561494 -2.801935 C 2.476914 0.402344 -1.979305 H 2.574404 -0.216969 -2.870534 H 3.471623 0.491517 -1.538733 H 1.707138 -0.037466 -1.344124 Methanol-30water-NPT-pos-1_05586 FINAL SINGLE POINT ENERGY -115.609306923196 Magnitude (Debye) : 1.74698 O 2.062338 1.684454 -2.378181 H 1.212473 1.548580 -2.823339 C 2.480513 0.399633 -1.981628 H 2.557578 -0.219218 -2.874678 H 3.466408 0.473386 -1.539622 H 1.719218 -0.061390 -1.336057 Methanol-30water-NPT-pos-1_05587 FINAL SINGLE POINT ENERGY -115.608729967196 Magnitude (Debye) : 1.76475 O 2.066639 1.685907 -2.379871 H 1.208859 1.536815 -2.845686 C 2.483874 0.396529 -1.984269 H 2.541977 -0.224956 -2.880297 H 3.461842 0.455057 -1.536675 H 1.735535 -0.085655 -1.326877 Methanol-30water-NPT-pos-1_05588 FINAL SINGLE POINT ENERGY -115.607908199643 Magnitude (Debye) : 1.78060 O 2.070474 1.687477 -2.381621 H 1.210787 1.527444 -2.865323 C 2.486752 0.392907 -1.987250 H 2.528261 -0.233410 -2.886709 H 3.460028 0.437256 -1.530194 H 1.756179 -0.108085 -1.318034 Methanol-30water-NPT-pos-1_05589 FINAL SINGLE POINT ENERGY -115.607602109759 Magnitude (Debye) : 1.79465 O 2.073644 1.688974 -2.383519 H 1.221872 1.521365 -2.879950 C 2.489091 0.388668 -1.990613 H 2.517044 -0.243343 -2.892756 H 3.461764 0.420623 -1.521253 H 1.780345 -0.127017 -1.310459 Methanol-30water-NPT-pos-1_05590 FINAL SINGLE POINT ENERGY -115.607820215755 Magnitude (Debye) : 1.80753 O 2.076171 1.690239 -2.385544 H 1.242204 1.518907 -2.889179 C 2.491028 0.383771 -1.994372 H 2.508869 -0.253417 -2.897263 H 3.466380 0.405732 -1.511695 H 1.806380 -0.141469 -1.304428 Methanol-30water-NPT-pos-1_05591 FINAL SINGLE POINT ENERGY -115.607935113133 Magnitude (Debye) : 1.81973 O 2.078291 1.691158 -2.387541 H 1.268374 1.519743 -2.894713 C 2.492833 0.378246 -1.998498 H 2.504146 -0.262545 -2.899467 H 3.472258 0.393105 -1.503775 H 1.832005 -0.151179 -1.299581 Methanol-30water-NPT-pos-1_05592 FINAL SINGLE POINT ENERGY -115.607496858555 Magnitude (Debye) : 1.83147 O 2.080404 1.691654 -2.389238 H 1.294179 1.522933 -2.900117 C 2.494804 0.372202 -2.002922 H 2.503092 -0.270129 -2.899264 H 3.477652 0.383199 -1.499648 H 1.854696 -0.156480 -1.295103 Methanol-30water-NPT-pos-1_05593 FINAL SINGLE POINT ENERGY -115.607029342097 Magnitude (Debye) : 1.84227 O 2.082943 1.691671 -2.390322 H 1.312756 1.527289 -2.909644 C 2.497177 0.365820 -2.007542 H 2.505685 -0.276166 -2.897272 H 3.481380 0.376365 -1.500896 H 1.872164 -0.158051 -1.290085 Methanol-30water-NPT-pos-1_05594 FINAL SINGLE POINT ENERGY -115.607312215232 Magnitude (Debye) : 1.85062 O 2.086150 1.691138 -2.390596 H 1.320327 1.532115 -2.925802 C 2.500063 0.359317 -2.012235 H 2.511659 -0.281191 -2.894708 H 3.483198 0.372810 -1.508238 H 1.882850 -0.156575 -1.283980 Methanol-30water-NPT-pos-1_05595 FINAL SINGLE POINT ENERGY -115.607962513884 Magnitude (Debye) : 1.85433 O 2.089916 1.689940 -2.390119 H 1.318816 1.537702 -2.947318 C 2.503423 0.352912 -2.016866 H 2.520513 -0.286074 -2.893070 H 3.483863 0.372565 -1.521441 H 1.886295 -0.152470 -1.276981 Methanol-30water-NPT-pos-1_05596 FINAL SINGLE POINT ENERGY -115.608218095654 Magnitude (Debye) : 1.85149 O 2.093880 1.687951 -2.389167 H 1.314325 1.544939 -2.969858 C 2.507083 0.346793 -2.021322 H 2.531554 -0.291676 -2.893684 H 3.484951 0.375483 -1.539402 H 1.883213 -0.145834 -1.270120 Methanol-30water-NPT-pos-1_05597 FINAL SINGLE POINT ENERGY -115.608202330493 Magnitude (Debye) : 1.84138 O 2.097669 1.685089 -2.388071 H 1.313310 1.554525 -2.988606 C 2.510789 0.341088 -2.025540 H 2.543937 -0.298481 -2.897234 H 3.488407 0.381232 -1.560436 H 1.875259 -0.136616 -1.264988 Methanol-30water-NPT-pos-1_05598 FINAL SINGLE POINT ENERGY -115.608577975492 Magnitude (Debye) : 1.82471 O 2.101055 1.681345 -2.387087 H 1.319922 1.566556 -3.000280 C 2.514298 0.335868 -2.029535 H 2.556739 -0.306357 -2.903488 H 3.495852 0.389305 -1.582712 H 1.864591 -0.124897 -1.263227 Methanol-30water-NPT-pos-1_05599 FINAL SINGLE POINT ENERGY -115.609509666468 Magnitude (Debye) : 1.80326 O 2.104009 1.676774 -2.386331 H 1.335066 1.580525 -3.003991 C 2.517469 0.331160 -2.033389 H 2.569022 -0.314584 -2.911384 H 3.507817 0.399008 -1.604720 H 1.853381 -0.111116 -1.266007 Methanol-30water-NPT-pos-1_05600 FINAL SINGLE POINT ENERGY -115.610346837396 Magnitude (Debye) : 1.77943 O 2.106698 1.671486 -2.385758 H 1.356311 1.595505 -3.001465 C 2.520313 0.326976 -2.037216 H 2.579917 -0.322125 -2.919424 H 3.523313 0.409452 -1.625537 H 1.843405 -0.096173 -1.273659 Methanol-30water-NPT-pos-1_05601 FINAL SINGLE POINT ENERGY -115.610322444581 Magnitude (Debye) : 1.75589 O 2.109451 1.665622 -2.385164 H 1.378371 1.610418 -2.996806 C 2.522991 0.323336 -2.041138 H 2.588687 -0.327993 -2.926185 H 3.540045 0.419583 -1.644764 H 1.835756 -0.081415 -1.285518 Methanol-30water-NPT-pos-1_05602 FINAL SINGLE POINT ENERGY -115.609578651137 Magnitude (Debye) : 1.73500 O 2.112653 1.659333 -2.384268 H 1.394778 1.624353 -2.995245 C 2.525742 0.320287 -2.045265 H 2.594787 -0.331560 -2.930755 H 3.555195 0.428283 -1.662253 H 1.830750 -0.068514 -1.300003 Methanol-30water-NPT-pos-1_05603 FINAL SINGLE POINT ENERGY -115.608950995800 Magnitude (Debye) : 1.71806 O 2.116547 1.652765 -2.382883 H 1.401177 1.636797 -3.000397 C 2.528807 0.317883 -2.049691 H 2.597908 -0.332740 -2.933000 H 3.566318 0.434516 -1.677831 H 1.828050 -0.059242 -1.314936 Methanol-30water-NPT-pos-1_05604 FINAL SINGLE POINT ENERGY -115.608533023449 Magnitude (Debye) : 1.70461 O 2.121064 1.646074 -2.381089 H 1.398259 1.647497 -3.011642 C 2.532351 0.316168 -2.054469 H 2.597988 -0.332017 -2.933618 H 3.572018 0.437472 -1.691142 H 1.827035 -0.055169 -1.328085 Methanol-30water-NPT-pos-1_05605 FINAL SINGLE POINT ENERGY -115.607865505219 Magnitude (Debye) : 1.69240 O 2.125863 1.639441 -2.379208 H 1.391099 1.656112 -3.024555 C 2.536403 0.315137 -2.059589 H 2.595190 -0.330323 -2.933977 H 3.572288 0.436663 -1.701620 H 1.827304 -0.057333 -1.337800 Methanol-30water-NPT-pos-1_05606 FINAL SINGLE POINT ENERGY -115.607158390907 Magnitude (Debye) : 1.67854 O 2.130555 1.633069 -2.377619 H 1.385716 1.662101 -3.033833 C 2.540837 0.314707 -2.064972 H 2.589847 -0.328757 -2.935726 H 3.568506 0.431944 -1.708546 H 1.829072 -0.065987 -1.343488 Methanol-30water-NPT-pos-1_05607 FINAL SINGLE POINT ENERGY -115.607074855705 Magnitude (Debye) : 1.66118 O 2.134868 1.627158 -2.376598 H 1.386289 1.664905 -3.035759 C 2.545387 0.314696 -2.070495 H 2.582398 -0.328205 -2.940244 H 3.563105 0.423472 -1.711184 H 1.833200 -0.080550 -1.345688 Methanol-30water-NPT-pos-1_05608 FINAL SINGLE POINT ENERGY -115.607896286699 Magnitude (Debye) : 1.64057 O 2.138714 1.621871 -2.376239 H 1.394044 1.664174 -3.029199 C 2.549737 0.314830 -2.076035 H 2.573359 -0.328976 -2.948127 H 3.558854 0.411607 -1.709021 H 1.840847 -0.099752 -1.345734 Methanol-30water-NPT-pos-1_05609 FINAL SINGLE POINT ENERGY -115.609103582808 Magnitude (Debye) : 1.61934 O 2.142197 1.617314 -2.376444 H 1.407047 1.659915 -3.015774 C 2.553626 0.314768 -2.081498 H 2.563327 -0.330658 -2.958957 H 3.557884 0.396795 -1.702083 H 1.852951 -0.121937 -1.345223 Methanol-30water-NPT-pos-1_05610 FINAL SINGLE POINT ENERGY -115.609848194883 Magnitude (Debye) : 1.60235 O 2.145590 1.613525 -2.376936 H 1.420505 1.652537 -2.999553 C 2.556941 0.314157 -2.086812 H 2.552982 -0.332278 -2.971484 H 3.560821 0.379509 -1.691208 H 1.869803 -0.145364 -1.345531 Methanol-30water-NPT-pos-1_05611 FINAL SINGLE POINT ENERGY -115.609873073052 Magnitude (Debye) : 1.59539 O 2.149255 1.610482 -2.377333 H 1.428102 1.642714 -2.985829 C 2.559750 0.312679 -2.091908 H 2.543078 -0.332678 -2.984109 H 3.566591 0.360274 -1.678104 H 1.890839 -0.168486 -1.347488 Methanol-30water-NPT-pos-1_05612 FINAL SINGLE POINT ENERGY -115.609701054726 Magnitude (Debye) : 1.60253 O 2.153462 1.608134 -2.377326 H 1.425051 1.631074 -2.978488 C 2.562259 0.310093 -2.096708 H 2.534382 -0.330926 -2.995427 H 3.573036 0.339761 -1.665065 H 1.914649 -0.190147 -1.351250 Methanol-30water-NPT-pos-1_05613 FINAL SINGLE POINT ENERGY -115.609362975241 Magnitude (Debye) : 1.62347 O 2.158192 1.606427 -2.376866 H 1.411412 1.617981 -2.977337 C 2.564738 0.306263 -2.101149 H 2.527607 -0.326610 -3.004646 H 3.577916 0.318816 -1.654494 H 1.939149 -0.209676 -1.356318 Methanol-30water-NPT-pos-1_05614 FINAL SINGLE POINT ENERGY -115.608396370087 Magnitude (Debye) : 1.65327 O 2.163137 1.605302 -2.376152 H 1.392198 1.603664 -2.978305 C 2.567443 0.301170 -2.105191 H 2.523325 -0.319970 -3.011778 H 3.579766 0.298413 -1.648413 H 1.961890 -0.226874 -1.361728 Methanol-30water-NPT-pos-1_05615 FINAL SINGLE POINT ENERGY -115.607089309537 Magnitude (Debye) : 1.68504 O 2.167903 1.604678 -2.375465 H 1.374149 1.588486 -2.976285 C 2.570556 0.294905 -2.108821 H 2.521889 -0.311860 -3.017606 H 3.578353 0.279529 -1.648106 H 1.980474 -0.241856 -1.366382 Methanol-30water-NPT-pos-1_05616 FINAL SINGLE POINT ENERGY -115.606367928250 Magnitude (Debye) : 1.71332 O 2.172190 1.604448 -2.375001 H 1.362589 1.573013 -2.967594 C 2.574142 0.287638 -2.112044 H 2.523387 -0.303547 -3.023435 H 3.574761 0.263005 -1.653930 H 1.993012 -0.254787 -1.369475 Methanol-30water-NPT-pos-1_05617 FINAL SINGLE POINT ENERGY -115.606760005453 Magnitude (Debye) : 1.73593 O 2.175879 1.604478 -2.374815 H 1.359947 1.557928 -2.950913 C 2.578129 0.279581 -2.114876 H 2.527622 -0.296388 -3.030642 H 3.571170 0.249437 -1.665298 H 1.998513 -0.265629 -1.370863 Methanol-30water-NPT-pos-1_05618 FINAL SINGLE POINT ENERGY -115.607917195512 Magnitude (Debye) : 1.75387 O 2.179050 1.604618 -2.374805 H 1.365321 1.543880 -2.927363 C 2.582318 0.270940 -2.117355 H 2.534153 -0.291459 -3.040137 H 3.570352 0.239100 -1.680861 H 1.997071 -0.274018 -1.371198 Methanol-30water-NPT-pos-1_05619 FINAL SINGLE POINT ENERGY -115.608941604644 Magnitude (Debye) : 1.77010 O 2.181974 1.604708 -2.374735 H 1.374509 1.531321 -2.900209 C 2.586449 0.261895 -2.119544 H 2.542358 -0.289259 -3.051931 H 3.574822 0.231954 -1.698911 H 1.989778 -0.279368 -1.371729 Methanol-30water-NPT-pos-1_05620 FINAL SINGLE POINT ENERGY -115.609383442458 Magnitude (Debye) : 1.78792 O 2.185063 1.604597 -2.374278 H 1.380934 1.520406 -2.873998 C 2.590296 0.252598 -2.121531 H 2.551520 -0.289648 -3.065034 H 3.585817 0.227701 -1.717904 H 1.978412 -0.281117 -1.373886 Methanol-30water-NPT-pos-1_05621 FINAL SINGLE POINT ENERGY -115.609588270986 Magnitude (Debye) : 1.80929 O 2.188703 1.604147 -2.373150 H 1.378353 1.511089 -2.852687 C 2.593762 0.243193 -2.123416 H 2.560902 -0.292011 -3.077772 H 3.602568 0.225869 -1.736865 H 1.965017 -0.279016 -1.378808 Methanol-30water-NPT-pos-1_05622 FINAL SINGLE POINT ENERGY -115.609733553865 Magnitude (Debye) : 1.83400 O 2.193028 1.603228 -2.371260 H 1.364789 1.503501 -2.837363 C 2.596923 0.233845 -2.125307 H 2.569813 -0.295558 -3.088347 H 3.622395 0.225876 -1.755408 H 1.951497 -0.273327 -1.386989 Methanol-30water-NPT-pos-1_05623 FINAL SINGLE POINT ENERGY -115.609213597148 Magnitude (Debye) : 1.85963 O 2.197822 1.601716 -2.368752 H 1.344120 1.498196 -2.825743 C 2.599975 0.224758 -2.127324 H 2.577643 -0.299611 -3.095401 H 3.641627 0.227062 -1.773433 H 1.939294 -0.264889 -1.398107 Methanol-30water-NPT-pos-1_05624 FINAL SINGLE POINT ENERGY -115.607936485410 Magnitude (Debye) : 1.88234 O 2.202682 1.599513 -2.365884 H 1.323417 1.495896 -2.814074 C 2.603162 0.216172 -2.129595 H 2.583883 -0.303799 -3.098406 H 3.656804 0.228731 -1.790771 H 1.929209 -0.255047 -1.411048 Methanol-30water-NPT-pos-1_05625 FINAL SINGLE POINT ENERGY -115.606731548379 Magnitude (Debye) : 1.89808 O 2.207250 1.596572 -2.362895 H 1.309148 1.497057 -2.799256 C 2.606691 0.208348 -2.132244 H 2.588134 -0.308133 -3.097823 H 3.665617 0.230205 -1.806967 H 1.921427 -0.245456 -1.424130 Methanol-30water-NPT-pos-1_05626 FINAL SINGLE POINT ENERGY -115.606428069252 Magnitude (Debye) : 1.90387 O 2.211337 1.592909 -2.359926 H 1.304980 1.501675 -2.779804 C 2.610665 0.201531 -2.135358 H 2.590103 -0.312971 -3.094994 H 3.667427 0.230883 -1.821231 H 1.915749 -0.237772 -1.435513 Methanol-30water-NPT-pos-1_05627 FINAL SINGLE POINT ENERGY -115.607053966768 Magnitude (Debye) : 1.89831 O 2.214960 1.588585 -2.357012 H 1.311035 1.509315 -2.755971 C 2.615027 0.195914 -2.138963 H 2.589602 -0.318865 -3.091791 H 3.663385 0.230298 -1.832508 H 1.911980 -0.233327 -1.443689 Methanol-30water-NPT-pos-1_05628 FINAL SINGLE POINT ENERGY -115.607887152720 Magnitude (Debye) : 1.88177 O 2.218344 1.583692 -2.354070 H 1.323776 1.519226 -2.729570 C 2.619540 0.191593 -2.143024 H 2.586543 -0.326298 -3.090030 H 3.656201 0.228136 -1.839624 H 1.910282 -0.232868 -1.447902 Methanol-30water-NPT-pos-1_05629 FINAL SINGLE POINT ENERGY -115.608338999272 Magnitude (Debye) : 1.85633 O 2.221887 1.578331 -2.350935 H 1.336573 1.530517 -2.703531 C 2.623824 0.188552 -2.147462 H 2.580969 -0.335375 -3.090842 H 3.649436 0.224237 -1.841528 H 1.911295 -0.236482 -1.448282 Methanol-30water-NPT-pos-1_05630 FINAL SINGLE POINT ENERGY -115.608743744149 Magnitude (Debye) : 1.82548 O 2.226032 1.572595 -2.347423 H 1.341967 1.542393 -2.680821 C 2.627474 0.186664 -2.152187 H 2.573108 -0.345617 -3.094277 H 3.646296 0.218558 -1.837658 H 1.915948 -0.243710 -1.445670 Methanol-30water-NPT-pos-1_05631 FINAL SINGLE POINT ENERGY -115.609597676833 Magnitude (Debye) : 1.79371 O 2.231017 1.566572 -2.343453 H 1.335885 1.554303 -2.662829 C 2.630219 0.185719 -2.157109 H 2.563420 -0.355978 -3.099366 H 3.648270 0.211139 -1.828337 H 1.925087 -0.253764 -1.441238 Methanol-30water-NPT-pos-1_05632 FINAL SINGLE POINT ENERGY -115.610250189905 Magnitude (Debye) : 1.76546 O 2.236693 1.560358 -2.339100 H 1.320671 1.565780 -2.648496 C 2.632014 0.185463 -2.162124 H 2.552583 -0.365103 -3.104595 H 3.654446 0.202124 -1.814976 H 1.939117 -0.265747 -1.436113 Methanol-30water-NPT-pos-1_05633 FINAL SINGLE POINT ENERGY -115.609917367002 Magnitude (Debye) : 1.74338 O 2.242625 1.554082 -2.334545 H 1.303389 1.576142 -2.635266 C 2.633034 0.185631 -2.167100 H 2.541409 -0.371697 -3.108536 H 3.662066 0.191804 -1.799888 H 1.957792 -0.278824 -1.431107 Methanol-30water-NPT-pos-1_05634 FINAL SINGLE POINT ENERGY -115.608975455836 Magnitude (Debye) : 1.72711 O 2.248358 1.547907 -2.329966 H 1.291471 1.584485 -2.620721 C 2.633577 0.185974 -2.171881 H 2.530715 -0.374869 -3.110364 H 3.667897 0.180650 -1.785776 H 1.980176 -0.292318 -1.426611 Methanol-30water-NPT-pos-1_05635 FINAL SINGLE POINT ENERGY -115.608427846038 Magnitude (Debye) : 1.71386 O 2.253587 1.542011 -2.325474 H 1.289724 1.589959 -2.603481 C 2.633959 0.186275 -2.176301 H 2.521193 -0.374341 -3.110121 H 3.669516 0.169274 -1.775166 H 2.004754 -0.305745 -1.422607 Methanol-30water-NPT-pos-1_05636 FINAL SINGLE POINT ENERGY -115.608684776287 Magnitude (Debye) : 1.70037 O 2.258222 1.536559 -2.321094 H 1.299239 1.592045 -2.583393 C 2.634433 0.186361 -2.180194 H 2.513313 -0.370499 -3.108717 H 3.666050 0.158339 -1.769980 H 2.029650 -0.318779 -1.418810 Methanol-30water-NPT-pos-1_05637 FINAL SINGLE POINT ENERGY -115.609263305400 Magnitude (Debye) : 1.68499 O 2.262389 1.531682 -2.316765 H 1.317205 1.590736 -2.561413 C 2.635134 0.186096 -2.183404 H 2.507260 -0.364278 -3.107673 H 3.658402 0.148451 -1.771288 H 2.052907 -0.331169 -1.414877 Methanol-30water-NPT-pos-1_05638 FINAL SINGLE POINT ENERGY -115.609369517235 Magnitude (Debye) : 1.66895 O 2.266416 1.527465 -2.312349 H 1.337250 1.586561 -2.539347 C 2.636064 0.185371 -2.185811 H 2.502946 -0.356874 -3.108658 H 3.649118 0.140056 -1.779227 H 2.072782 -0.342634 -1.410632 Methanol-30water-NPT-pos-1_05639 FINAL SINGLE POINT ENERGY -115.608988604814 Magnitude (Debye) : 1.65597 O 2.270740 1.523954 -2.307685 H 1.351118 1.580407 -2.519303 C 2.637100 0.184094 -2.187362 H 2.500074 -0.349368 -3.112903 H 3.641903 0.133376 -1.793091 H 2.088002 -0.352796 -1.406217 Methanol-30water-NPT-pos-1_05640 FINAL SINGLE POINT ENERGY -115.608968231857 Magnitude (Debye) : 1.65015 O 2.275676 1.521177 -2.302655 H 1.352635 1.573069 -2.502695 C 2.638056 0.182178 -2.188100 H 2.498253 -0.342402 -3.120716 H 3.640663 0.128391 -1.811663 H 2.097942 -0.361178 -1.402109 Methanol-30water-NPT-pos-1_05641 FINAL SINGLE POINT ENERGY -115.609414647089 Magnitude (Debye) : 1.65399 O 2.281168 1.519171 -2.297248 H 1.341932 1.564860 -2.489432 C 2.638787 0.179546 -2.188152 H 2.497101 -0.336052 -3.131319 H 3.648093 0.124915 -1.833754 H 2.102676 -0.367284 -1.398981 Methanol-30water-NPT-pos-1_05642 FINAL SINGLE POINT ENERGY -115.609505296014 Magnitude (Debye) : 1.66744 O 2.286797 1.517968 -2.291546 H 1.325363 1.555665 -2.478177 C 2.639302 0.176149 -2.187692 H 2.496284 -0.329963 -3.143096 H 3.664373 0.122678 -1.858645 H 2.102886 -0.370732 -1.397482 Methanol-30water-NPT-pos-1_05643 FINAL SINGLE POINT ENERGY -115.608996140831 Magnitude (Debye) : 1.68824 O 2.292050 1.517576 -2.285661 H 1.311217 1.545341 -2.467369 C 2.639808 0.171995 -2.186910 H 2.495497 -0.323633 -3.154125 H 3.686868 0.121384 -1.886122 H 2.099663 -0.371396 -1.398008 Methanol-30water-NPT-pos-1_05644 FINAL SINGLE POINT ENERGY -115.608410267358 Magnitude (Debye) : 1.71302 O 2.296545 1.517961 -2.279679 H 1.305841 1.534025 -2.455952 C 2.640651 0.167170 -2.186003 H 2.494408 -0.316702 -3.162734 H 3.711108 0.120686 -1.916070 H 2.094251 -0.369501 -1.400543 Methanol-30water-NPT-pos-1_05645 FINAL SINGLE POINT ENERGY -115.608323736348 Magnitude (Debye) : 1.73853 O 2.300126 1.519046 -2.273641 H 1.311982 1.522203 -2.443586 C 2.642197 0.161842 -2.185163 H 2.492606 -0.309136 -3.167921 H 3.732359 0.120158 -1.948039 H 2.087814 -0.365633 -1.404610 Methanol-30water-NPT-pos-1_05646 FINAL SINGLE POINT ENERGY -115.608698807477 Magnitude (Debye) : 1.76281 O 2.302874 1.520721 -2.267536 H 1.328436 1.510632 -2.430595 C 2.644732 0.156246 -2.184562 H 2.489568 -0.301298 -3.169555 H 3.746939 0.119296 -1.981046 H 2.081312 -0.360652 -1.409368 Methanol-30water-NPT-pos-1_05647 FINAL SINGLE POINT ENERGY -115.608866159086 Magnitude (Debye) : 1.78582 O 2.305092 1.522853 -2.261305 H 1.350157 1.500163 -2.417874 C 2.648386 0.150657 -2.184323 H 2.484660 -0.293877 -3.168367 H 3.752999 0.117557 -2.013633 H 2.075507 -0.355526 -1.413813 Methanol-30water-NPT-pos-1_05648 FINAL SINGLE POINT ENERGY -115.608413850601 Magnitude (Debye) : 1.80876 O 2.307260 1.525310 -2.254860 H 1.369244 1.491503 -2.406700 C 2.653103 0.145361 -2.184516 H 2.477184 -0.287732 -3.165724 H 3.750896 0.114408 -2.044064 H 2.071063 -0.351121 -1.417051 Methanol-30water-NPT-pos-1_05649 FINAL SINGLE POINT ENERGY -115.607760895947 Magnitude (Debye) : 1.83233 O 2.309855 1.527976 -2.248122 H 1.377947 1.485051 -2.398262 C 2.658620 0.140617 -2.185164 H 2.466489 -0.283648 -3.163180 H 3.743230 0.109387 -2.070585 H 2.068675 -0.348044 -1.418515 Methanol-30water-NPT-pos-1_05650 FINAL SINGLE POINT ENERGY -115.607314314159 Magnitude (Debye) : 1.85528 O 2.313077 1.530745 -2.241074 H 1.373305 1.480992 -2.392968 C 2.664493 0.136633 -2.186277 H 2.452140 -0.282090 -3.161903 H 3.734432 0.102151 -2.091717 H 2.069119 -0.346570 -1.418063 Methanol-30water-NPT-pos-1_05651 FINAL SINGLE POINT ENERGY -115.606745777099 Magnitude (Debye) : 1.87509 O 2.316716 1.533516 -2.233788 H 1.359317 1.479498 -2.390112 C 2.670182 0.133554 -2.187882 H 2.434115 -0.283012 -3.162204 H 3.729593 0.092517 -2.106528 H 2.073182 -0.346680 -1.415899 Methanol-30water-NPT-pos-1_05652 FINAL SINGLE POINT ENERGY -115.606010205600 Magnitude (Debye) : 1.88958 O 2.320340 1.536190 -2.226396 H 1.343992 1.480738 -2.388339 C 2.675224 0.131457 -2.190030 H 2.412944 -0.285846 -3.163401 H 3.732504 0.080509 -2.114833 H 2.081507 -0.348166 -1.412392 Methanol-30water-NPT-pos-1_05653 FINAL SINGLE POINT ENERGY -115.605685271638 Magnitude (Debye) : 1.89797 O 2.323560 1.538683 -2.219032 H 1.334820 1.484742 -2.386329 C 2.679400 0.130361 -2.192781 H 2.389698 -0.289657 -3.164121 H 3.743748 0.066444 -2.117227 H 2.094437 -0.350737 -1.407880 Methanol-30water-NPT-pos-1_05654 FINAL SINGLE POINT ENERGY -115.606099430190 Magnitude (Debye) : 1.90072 O 2.326182 1.540925 -2.211797 H 1.336205 1.491340 -2.383202 C 2.682782 0.130234 -2.196159 H 2.365804 -0.293419 -3.162856 H 3.760333 0.051004 -2.114958 H 2.111906 -0.354094 -1.402552 Methanol-30water-NPT-pos-1_05655 FINAL SINGLE POINT ENERGY -115.607023151006 Magnitude (Debye) : 1.89863 O 2.328231 1.542858 -2.204734 H 1.348707 1.500219 -2.378663 C 2.685624 0.131004 -2.200110 H 2.342745 -0.296274 -3.158516 H 3.777221 0.035220 -2.109699 H 2.133433 -0.357941 -1.396432 Methanol-30water-NPT-pos-1_05656 FINAL SINGLE POINT ENERGY -115.607881531461 Magnitude (Debye) : 1.89242 O 2.329944 1.544437 -2.197829 H 1.369007 1.510980 -2.373066 C 2.688205 0.132587 -2.204485 H 2.321772 -0.297727 -3.150795 H 3.789480 0.020326 -2.103293 H 2.158185 -0.361965 -1.389458 Methanol-30water-NPT-pos-1_05657 FINAL SINGLE POINT ENERGY -115.608170546379 Magnitude (Debye) : 1.88278 O 2.331750 1.545630 -2.191011 H 1.390408 1.523220 -2.367402 C 2.690720 0.134897 -2.209048 H 2.303694 -0.297724 -3.140294 H 3.793832 0.007549 -2.097542 H 2.185093 -0.365802 -1.381603 Methanol-30water-NPT-pos-1_05658 FINAL SINGLE POINT ENERGY -115.608090302506 Magnitude (Debye) : 1.87041 O 2.334157 1.546422 -2.184190 H 1.404830 1.536604 -2.363019 C 2.693233 0.137865 -2.213501 H 2.288785 -0.296634 -3.128419 H 3.789375 -0.002072 -2.094042 H 2.212968 -0.369025 -1.372982 Methanol-30water-NPT-pos-1_05659 FINAL SINGLE POINT ENERGY -115.608156373074 Magnitude (Debye) : 1.85574 O 2.337502 1.546819 -2.177308 H 1.406932 1.550895 -2.360875 C 2.695666 0.141441 -2.217530 H 2.276833 -0.295120 -3.117046 H 3.777739 -0.007839 -2.094049 H 2.240581 -0.371155 -1.363890 Methanol-30water-NPT-pos-1_05660 FINAL SINGLE POINT ENERGY -115.608006153968 Magnitude (Debye) : 1.83872 O 2.341726 1.546858 -2.170397 H 1.397852 1.565794 -2.360766 C 2.697805 0.145592 -2.220864 H 2.267323 -0.293912 -3.108024 H 3.762847 -0.009483 -2.098408 H 2.266736 -0.371728 -1.354775 Methanol-30water-NPT-pos-1_05661 FINAL SINGLE POINT ENERGY -115.607117898868 Magnitude (Debye) : 1.81926 O 2.346421 1.546627 -2.163576 H 1.384389 1.580726 -2.361384 C 2.699340 0.150280 -2.223331 H 2.259711 -0.293520 -3.102622 H 3.750112 -0.007157 -2.107552 H 2.290344 -0.370380 -1.346154 Methanol-30water-NPT-pos-1_05662 FINAL SINGLE POINT ENERGY -115.606137073021 Magnitude (Debye) : 1.79755 O 2.351103 1.546255 -2.156993 H 1.374616 1.594864 -2.361122 C 2.699972 0.155444 -2.224874 H 2.253678 -0.294014 -3.101137 H 3.744801 -0.001279 -2.121623 H 2.310532 -0.366921 -1.338505 Methanol-30water-NPT-pos-1_05663 FINAL SINGLE POINT ENERGY -115.606240730401 Magnitude (Debye) : 1.77434 O 2.355416 1.545886 -2.150771 H 1.374307 1.607396 -2.358791 C 2.699567 0.160968 -2.225538 H 2.249221 -0.294963 -3.102850 H 3.749784 0.007777 -2.140643 H 2.326755 -0.361402 -1.332176 Methanol-30water-NPT-pos-1_05664 FINAL SINGLE POINT ENERGY -115.607611867993 Magnitude (Debye) : 1.75090 O 2.359208 1.545649 -2.144969 H 1.385498 1.617814 -2.353932 C 2.698265 0.166686 -2.225424 H 2.246556 -0.295579 -3.106334 H 3.763985 0.019892 -2.164535 H 2.338867 -0.354134 -1.327317 Methanol-30water-NPT-pos-1_05665 FINAL SINGLE POINT ENERGY -115.609256962854 Magnitude (Debye) : 1.72876 O 2.362549 1.545639 -2.139571 H 1.406183 1.626108 -2.346918 C 2.696455 0.172410 -2.224667 H 2.245891 -0.294970 -3.109954 H 3.782868 0.035109 -2.192896 H 2.347110 -0.345678 -1.323851 Methanol-30water-NPT-pos-1_05666 FINAL SINGLE POINT ENERGY -115.610025118251 Magnitude (Debye) : 1.70967 O 2.365721 1.545915 -2.134491 H 1.430523 1.632846 -2.338949 C 2.694627 0.177981 -2.223424 H 2.247197 -0.292410 -3.112332 H 3.800529 0.053317 -2.224763 H 2.352032 -0.336794 -1.321488 Methanol-30water-NPT-pos-1_05667 FINAL SINGLE POINT ENERGY -115.609838247111 Magnitude (Debye) : 1.69568 O 2.369151 1.546512 -2.129599 H 1.450175 1.639057 -2.331799 C 2.693234 0.183292 -2.221864 H 2.250078 -0.287521 -3.112678 H 3.811822 0.074020 -2.258599 H 2.354389 -0.328338 -1.319800 Methanol-30water-NPT-pos-1_05668 FINAL SINGLE POINT ENERGY -115.609675878736 Magnitude (Debye) : 1.68845 O 2.373201 1.547469 -2.124775 H 1.457893 1.645776 -2.327048 C 2.692594 0.188305 -2.220140 H 2.253737 -0.280369 -3.110922 H 3.813632 0.096300 -2.292511 H 2.355056 -0.321128 -1.318363 Methanol-30water-NPT-pos-1_05669 FINAL SINGLE POINT ENERGY -115.609861568464 Magnitude (Debye) : 1.68779 O 2.377880 1.548879 -2.119984 H 1.452220 1.653371 -2.325045 C 2.692856 0.193024 -2.218371 H 2.257047 -0.271432 -3.107662 H 3.805389 0.118910 -2.324557 H 2.354970 -0.315801 -1.316900 Methanol-30water-NPT-pos-1_05670 FINAL SINGLE POINT ENERGY -115.609488701797 Magnitude (Debye) : 1.69121 O 2.382785 1.550897 -2.115293 H 1.438558 1.661261 -2.324644 C 2.693982 0.197482 -2.216633 H 2.258712 -0.261472 -3.103936 H 3.789157 0.140423 -2.353067 H 2.355084 -0.312714 -1.315388 Methanol-30water-NPT-pos-1_05671 FINAL SINGLE POINT ENERGY -115.608181355387 Magnitude (Debye) : 1.69537 O 2.387350 1.553707 -2.110817 H 1.425268 1.668363 -2.324049 C 2.695751 0.201716 -2.214963 H 2.257490 -0.251308 -3.100833 H 3.769370 0.159392 -2.376915 H 2.356304 -0.311912 -1.314064 Methanol-30water-NPT-pos-1_05672 FINAL SINGLE POINT ENERGY -115.606796511879 Magnitude (Debye) : 1.69797 O 2.391107 1.557464 -2.106649 H 1.419277 1.673732 -2.321764 C 2.697803 0.205748 -2.213381 H 2.252481 -0.241571 -3.099053 H 3.751978 0.174521 -2.395661 H 2.359408 -0.313163 -1.313312 Methanol-30water-NPT-pos-1_05673 FINAL SINGLE POINT ENERGY -115.606511145475 Magnitude (Debye) : 1.69837 O 2.393816 1.562249 -2.102820 H 1.423971 1.676939 -2.317055 C 2.699734 0.209577 -2.211917 H 2.243366 -0.232523 -3.098581 H 3.742685 0.184823 -2.409428 H 2.364945 -0.316055 -1.313486 Methanol-30water-NPT-pos-1_05674 FINAL SINGLE POINT ENERGY -115.607570884692 Magnitude (Debye) : 1.69763 O 2.395490 1.568046 -2.099285 H 1.438648 1.678199 -2.310075 C 2.701271 0.213191 -2.210643 H 2.230539 -0.224028 -3.098651 H 3.744601 0.189725 -2.418491 H 2.373169 -0.320102 -1.314734 Methanol-30water-NPT-pos-1_05675 FINAL SINGLE POINT ENERGY -115.608935856545 Magnitude (Debye) : 1.69841 O 2.396401 1.574738 -2.095926 H 1.458578 1.678345 -2.301864 C 2.702400 0.216580 -2.209693 H 2.215035 -0.215690 -3.098030 H 3.756721 0.189106 -2.422860 H 2.384016 -0.324834 -1.316900 Methanol-30water-NPT-pos-1_05676 FINAL SINGLE POINT ENERGY -115.609517483415 Magnitude (Debye) : 1.70431 O 2.397035 1.582139 -2.092580 H 1.475912 1.678630 -2.294171 C 2.703343 0.219758 -2.209236 H 2.198288 -0.207069 -3.095463 H 3.774543 0.183300 -2.422270 H 2.397125 -0.329831 -1.319539 Methanol-30water-NPT-pos-1_05677 FINAL SINGLE POINT ENERGY -115.609588941879 Magnitude (Debye) : 1.71799 O 2.397910 1.590034 -2.089087 H 1.482655 1.680225 -2.288812 C 2.704415 0.222759 -2.209408 H 2.181807 -0.197885 -3.090103 H 3.792258 0.173065 -2.416547 H 2.411893 -0.334696 -1.322038 Methanol-30water-NPT-pos-1_05678 FINAL SINGLE POINT ENERGY -115.609817009694 Magnitude (Debye) : 1.73918 O 2.399272 1.598243 -2.085369 H 1.475543 1.683595 -2.286604 C 2.705885 0.225635 -2.210258 H 2.166870 -0.188153 -3.081793 H 3.804855 0.159499 -2.405976 H 2.427546 -0.339003 -1.323788 Methanol-30water-NPT-pos-1_05679 FINAL SINGLE POINT ENERGY -115.609794879834 Magnitude (Debye) : 1.76438 O 2.400941 1.606646 -2.081469 H 1.458581 1.688279 -2.286806 C 2.707904 0.228456 -2.211716 H 2.154316 -0.178228 -3.071162 H 3.809343 0.143896 -2.391447 H 2.443208 -0.342236 -1.324356 Methanol-30water-NPT-pos-1_05680 FINAL SINGLE POINT ENERGY -115.609036757604 Magnitude (Debye) : 1.78885 O 2.402479 1.615174 -2.077512 H 1.440104 1.693344 -2.287735 C 2.710487 0.231297 -2.213604 H 2.144452 -0.168749 -3.059520 H 3.805206 0.127582 -2.374419 H 2.457941 -0.343779 -1.323569 Methanol-30water-NPT-pos-1_05681 FINAL SINGLE POINT ENERGY -115.607894378035 Magnitude (Debye) : 1.80909 O 2.403486 1.623764 -2.073631 H 1.427969 1.697967 -2.287780 C 2.713503 0.234245 -2.215656 H 2.137098 -0.160515 -3.048572 H 3.794406 0.111753 -2.356755 H 2.470771 -0.342976 -1.321500 Methanol-30water-NPT-pos-1_05682 FINAL SINGLE POINT ENERGY -115.607029425212 Magnitude (Debye) : 1.82383 O 2.403749 1.632338 -2.069921 H 1.426804 1.701743 -2.285993 C 2.716678 0.237391 -2.217566 H 2.131792 -0.154275 -3.039970 H 3.780988 0.097340 -2.340471 H 2.480719 -0.339240 -1.318381 Methanol-30water-NPT-pos-1_05683 FINAL SINGLE POINT ENERGY -115.606760932425 Magnitude (Debye) : 1.83365 O 2.403289 1.640789 -2.066417 H 1.437180 1.704748 -2.282267 C 2.719628 0.240827 -2.219046 H 2.128099 -0.150505 -3.034848 H 3.770086 0.084960 -2.327425 H 2.486882 -0.332175 -1.314493 Methanol-30water-NPT-pos-1_05684 FINAL SINGLE POINT ENERGY -115.606874877633 Magnitude (Debye) : 1.84014 O 2.402363 1.648979 -2.063088 H 1.455520 1.707487 -2.277393 C 2.721974 0.244632 -2.219886 H 2.125893 -0.149236 -3.033506 H 3.766161 0.075026 -2.318988 H 2.488569 -0.321671 -1.310097 Methanol-30water-NPT-pos-1_05685 FINAL SINGLE POINT ENERGY -115.606917883699 Magnitude (Debye) : 1.84532 O 2.401439 1.656760 -2.059851 H 1.474629 1.710765 -2.272995 C 2.723493 0.248847 -2.219984 H 2.125475 -0.150025 -3.035384 H 3.771002 0.068005 -2.315799 H 2.485437 -0.307941 -1.305418 Methanol-30water-NPT-pos-1_05686 FINAL SINGLE POINT ENERGY -115.606901442181 Magnitude (Debye) : 1.85091 O 2.401070 1.663991 -2.056607 H 1.485908 1.715415 -2.271084 C 2.724204 0.253466 -2.219346 H 2.127449 -0.152059 -3.039325 H 3.782844 0.064618 -2.317705 H 2.477582 -0.291506 -1.300654 Methanol-30water-NPT-pos-1_05687 FINAL SINGLE POINT ENERGY -115.607215844320 Magnitude (Debye) : 1.85783 O 2.401605 1.670578 -2.053311 H 1.483985 1.721928 -2.273015 C 2.724322 0.258448 -2.218054 H 2.132441 -0.154364 -3.043975 H 3.797346 0.065725 -2.323881 H 2.465541 -0.273157 -1.295990 Methanol-30water-NPT-pos-1_05688 FINAL SINGLE POINT ENERGY -115.607465005575 Magnitude (Debye) : 1.86579 O 2.402942 1.676494 -2.050037 H 1.470661 1.730191 -2.278500 C 2.724123 0.263757 -2.216223 H 2.140812 -0.156015 -3.048180 H 3.809581 0.072022 -2.333049 H 2.450215 -0.253883 -1.291605 Methanol-30water-NPT-pos-1_05689 FINAL SINGLE POINT ENERGY -115.607081937576 Magnitude (Debye) : 1.87304 O 2.404621 1.681782 -2.046958 H 1.453527 1.739588 -2.285823 C 2.723844 0.269381 -2.213970 H 2.152455 -0.156309 -3.051246 H 3.815714 0.083771 -2.343720 H 2.432743 -0.234770 -1.287689 Methanol-30water-NPT-pos-1_05690 FINAL SINGLE POINT ENERGY -115.606497226100 Magnitude (Debye) : 1.87688 O 2.406121 1.686529 -2.044266 H 1.441026 1.749343 -2.292950 C 2.723621 0.275344 -2.211379 H 2.166715 -0.154856 -3.053062 H 3.813905 0.100695 -2.354399 H 2.414380 -0.216898 -1.284463 Methanol-30water-NPT-pos-1_05691 FINAL SINGLE POINT ENERGY -115.606502510101 Magnitude (Debye) : 1.87504 O 2.407075 1.690833 -2.042104 H 1.438852 1.758823 -2.298414 C 2.723454 0.281697 -2.208478 H 2.182441 -0.151589 -3.054049 H 3.804612 0.122001 -2.363753 H 2.396374 -0.201237 -1.282181 Methanol-30water-NPT-pos-1_05692 FINAL SINGLE POINT ENERGY -115.607225539805 Magnitude (Debye) : 1.86651 O 2.407341 1.694787 -2.040532 H 1.448685 1.767722 -2.301687 C 2.723199 0.288503 -2.205245 H 2.198166 -0.146694 -3.054980 H 3.790520 0.146473 -2.370749 H 2.379876 -0.188582 -1.281104 Methanol-30water-NPT-pos-1_05693 FINAL SINGLE POINT ENERGY -115.608033200285 Magnitude (Debye) : 1.85171 O 2.407012 1.698464 -2.039517 H 1.467996 1.776158 -2.303305 C 2.722589 0.295817 -2.201627 H 2.212393 -0.140468 -3.056689 H 3.776028 0.172627 -2.374723 H 2.365852 -0.179520 -1.281427 Methanol-30water-NPT-pos-1_05694 FINAL SINGLE POINT ENERGY -115.608264809419 Magnitude (Debye) : 1.83226 O 2.406407 1.701919 -2.038937 H 1.490360 1.784697 -2.304892 C 2.721317 0.303658 -2.197592 H 2.223922 -0.133152 -3.059737 H 3.766063 0.198933 -2.375336 H 2.355027 -0.174422 -1.283197 Methanol-30water-NPT-pos-1_05695 FINAL SINGLE POINT ENERGY -115.608200790311 Magnitude (Debye) : 1.81077 O 2.405982 1.705193 -2.038611 H 1.507071 1.794216 -2.308822 C 2.719175 0.311989 -2.193179 H 2.232123 -0.124797 -3.064154 H 3.764207 0.224053 -2.372374 H 2.347831 -0.173450 -1.286251 Methanol-30water-NPT-pos-1_05696 FINAL SINGLE POINT ENERGY -115.608672709740 Magnitude (Debye) : 1.79041 O 2.406089 1.708342 -2.038375 H 1.511225 1.805461 -2.317108 C 2.716181 0.320708 -2.188532 H 2.237039 -0.115246 -3.069389 H 3.771004 0.246973 -2.365505 H 2.344388 -0.176551 -1.290210 Methanol-30water-NPT-pos-1_05697 FINAL SINGLE POINT ENERGY -115.609382182124 Magnitude (Debye) : 1.77380 O 2.406686 1.711469 -2.038182 H 1.502444 1.818423 -2.329904 C 2.712608 0.329667 -2.183881 H 2.239294 -0.104230 -3.074493 H 3.783714 0.266977 -2.354275 H 2.344542 -0.183434 -1.294571 Methanol-30water-NPT-pos-1_05698 FINAL SINGLE POINT ENERGY -115.609238528091 Magnitude (Debye) : 1.76149 O 2.407337 1.714732 -2.038122 H 1.487068 1.832147 -2.345231 C 2.708873 0.338693 -2.179480 H 2.239842 -0.091533 -3.078447 H 3.797735 0.283538 -2.338365 H 2.347908 -0.193522 -1.298860 Methanol-30water-NPT-pos-1_05699 FINAL SINGLE POINT ENERGY -115.608311774445 Magnitude (Debye) : 1.75136 O 2.407485 1.718314 -2.038331 H 1.473590 1.845224 -2.360258 C 2.705400 0.347605 -2.175526 H 2.239677 -0.077153 -3.080501 H 3.808493 0.296273 -2.317885 H 2.353931 -0.205903 -1.302799 Methanol-30water-NPT-pos-1_05700 FINAL SINGLE POINT ENERGY -115.607717342327 Magnitude (Debye) : 1.74015 O 2.406705 1.722373 -2.038904 H 1.468437 1.856425 -2.372655 C 2.702508 0.356221 -2.172110 H 2.239603 -0.061398 -3.080406 H 3.812792 0.304951 -2.293486 H 2.361905 -0.219340 -1.306379 Methanol-30water-NPT-pos-1_05701 FINAL SINGLE POINT ENERGY -115.608151147352 Magnitude (Debye) : 1.72575 O 2.404801 1.727008 -2.039846 H 1.474274 1.865085 -2.381256 C 2.700367 0.364362 -2.169203 H 2.240108 -0.044901 -3.078496 H 3.809430 0.309532 -2.266303 H 2.370961 -0.232363 -1.309803 Methanol-30water-NPT-pos-1_05702 FINAL SINGLE POINT ENERGY -115.609171914451 Magnitude (Debye) : 1.70861 O 2.401827 1.732253 -2.041061 H 1.489708 1.871271 -2.386279 C 2.698987 0.371874 -2.166679 H 2.241354 -0.028557 -3.075626 H 3.799362 0.310177 -2.237801 H 2.380038 -0.243470 -1.313322 Methanol-30water-NPT-pos-1_05703 FINAL SINGLE POINT ENERGY -115.609626903532 Magnitude (Debye) : 1.69208 O 2.398082 1.738073 -2.042361 H 1.509487 1.875794 -2.389401 C 2.698223 0.378638 -2.164365 H 2.243267 -0.013381 -3.072956 H 3.785511 0.307226 -2.209572 H 2.387875 -0.251352 -1.317047 Methanol-30water-NPT-pos-1_05704 FINAL SINGLE POINT ENERGY -115.609013571904 Magnitude (Debye) : 1.68103 O 2.394057 1.744373 -2.043492 H 1.525558 1.880002 -2.393504 C 2.697817 0.384585 -2.162097 H 2.245709 -0.000330 -3.071621 H 3.772139 0.301154 -2.183123 H 2.393062 -0.255101 -1.320810 Methanol-30water-NPT-pos-1_05705 FINAL SINGLE POINT ENERGY -115.608266067733 Magnitude (Debye) : 1.67931 O 2.390251 1.751035 -2.044223 H 1.530285 1.885187 -2.401518 C 2.697482 0.389705 -2.159777 H 2.248663 0.009878 -3.072383 H 3.763577 0.292555 -2.159679 H 2.394172 -0.254326 -1.324145 Methanol-30water-NPT-pos-1_05706 FINAL SINGLE POINT ENERGY -115.608177224235 Magnitude (Debye) : 1.68775 O 2.386873 1.757975 -2.044482 H 1.521263 1.891727 -2.414429 C 2.697020 0.394029 -2.157400 H 2.252366 0.016892 -3.075380 H 3.762509 0.282171 -2.140093 H 2.389961 -0.249134 -1.326389 Methanol-30water-NPT-pos-1_05707 FINAL SINGLE POINT ENERGY -115.608080691697 Magnitude (Debye) : 1.70424 O 2.383724 1.765161 -2.044412 H 1.503178 1.898782 -2.430306 C 2.696413 0.397613 -2.155033 H 2.257298 0.020758 -3.080093 H 3.768735 0.270949 -2.124852 H 2.379586 -0.239999 -1.326889 Methanol-30water-NPT-pos-1_05708 FINAL SINGLE POINT ENERGY -115.607450743740 Magnitude (Debye) : 1.72488 O 2.380402 1.772577 -2.044283 H 1.484295 1.904958 -2.445584 C 2.695804 0.400517 -2.152776 H 2.264033 0.021844 -3.085516 H 3.779327 0.260005 -2.114120 H 2.362780 -0.227542 -1.325264 Methanol-30water-NPT-pos-1_05709 FINAL SINGLE POINT ENERGY -115.606883858708 Magnitude (Debye) : 1.74566 O 2.376570 1.780170 -2.044353 H 1.471850 1.909123 -2.457021 C 2.695390 0.402804 -2.150704 H 2.273026 0.020713 -3.090475 H 3.790028 0.250465 -2.107722 H 2.339937 -0.212325 -1.321622 Methanol-30water-NPT-pos-1_05710 FINAL SINGLE POINT ENERGY -115.607189614519 Magnitude (Debye) : 1.76392 O 2.372085 1.787834 -2.044788 H 1.469711 1.910804 -2.462805 C 2.695308 0.404539 -2.148833 H 2.284416 0.017979 -3.093959 H 3.796860 0.243263 -2.105118 H 2.312099 -0.194739 -1.316649 Methanol-30water-NPT-pos-1_05711 FINAL SINGLE POINT ENERGY -115.608342381521 Magnitude (Debye) : 1.77931 O 2.367034 1.795413 -2.045639 H 1.477782 1.910249 -2.462907 C 2.695568 0.405807 -2.147111 H 2.297927 0.014198 -3.095381 H 3.797232 0.239008 -2.105400 H 2.280829 -0.175033 -1.311508 Methanol-30water-NPT-pos-1_05712 FINAL SINGLE POINT ENERGY -115.609367981164 Magnitude (Debye) : 1.79366 O 2.361729 1.802721 -2.046834 H 1.492010 1.908325 -2.459149 C 2.696024 0.406718 -2.145421 H 2.312857 0.009791 -3.094719 H 3.790496 0.237912 -2.107355 H 2.248011 -0.153472 -1.307567 Methanol-30water-NPT-pos-1_05713 FINAL SINGLE POINT ENERGY -115.609355315059 Magnitude (Debye) : 1.80942 O 2.356668 1.809565 -2.048206 H 1.505069 1.906299 -2.454927 C 2.696385 0.407422 -2.143622 H 2.328175 0.005026 -3.092502 H 3.778110 0.239773 -2.109560 H 2.215590 -0.130517 -1.306044 Methanol-30water-NPT-pos-1_05714 FINAL SINGLE POINT ENERGY -115.608595509382 Magnitude (Debye) : 1.82750 O 2.352395 1.815779 -2.049570 H 1.508901 1.905392 -2.454035 C 2.696252 0.408111 -2.141588 H 2.342692 0.000047 -3.089661 H 3.763422 0.244026 -2.110518 H 2.185298 -0.106964 -1.307686 Methanol-30water-NPT-pos-1_05715 FINAL SINGLE POINT ENERGY -115.607937355946 Magnitude (Debye) : 1.84642 O 2.349207 1.821274 -2.050872 H 1.499444 1.906187 -2.458409 C 2.695195 0.409001 -2.139257 H 2.355307 -0.005034 -3.087237 H 3.750841 0.249865 -2.108813 H 2.158432 -0.083987 -1.312538 Methanol-30water-NPT-pos-1_05716 FINAL SINGLE POINT ENERGY -115.607272447705 Magnitude (Debye) : 1.86329 O 2.346970 1.826044 -2.052280 H 1.479770 1.908377 -2.466612 C 2.692881 0.410301 -2.136658 H 2.365240 -0.010025 -3.086034 H 3.744275 0.256493 -2.103277 H 2.135696 -0.063078 -1.319874 Methanol-30water-NPT-pos-1_05717 FINAL SINGLE POINT ENERGY -115.606308660867 Magnitude (Debye) : 1.87514 O 2.345246 1.830143 -2.054101 H 1.457746 1.911155 -2.474958 C 2.689204 0.412177 -2.133913 H 2.372197 -0.014567 -3.086338 H 3.745277 0.263382 -2.093134 H 2.117152 -0.045881 -1.328300 Methanol-30water-NPT-pos-1_05718 FINAL SINGLE POINT ENERGY -115.605495861324 Magnitude (Debye) : 1.87971 O 2.343594 1.833624 -2.056614 H 1.441193 1.913767 -2.479842 C 2.684342 0.414726 -2.131202 H 2.376384 -0.018118 -3.087831 H 3.752146 0.270381 -2.078104 H 2.102342 -0.033944 -1.336055 Methanol-30water-NPT-pos-1_05719 FINAL SINGLE POINT ENERGY -115.605532310480 Magnitude (Debye) : 1.87579 O 2.341735 1.836523 -2.059976 H 1.434898 1.915823 -2.479131 C 2.678668 0.417968 -2.128700 H 2.378382 -0.020048 -3.089741 H 3.760717 0.277592 -2.058436 H 2.090571 -0.028399 -1.341505 Methanol-30water-NPT-pos-1_05720 FINAL SINGLE POINT ENERGY -115.606601351405 Magnitude (Debye) : 1.86336 O 2.339611 1.838841 -2.064190 H 1.439663 1.917375 -2.472572 C 2.672579 0.421860 -2.126506 H 2.378940 -0.019789 -3.091152 H 3.766191 0.285152 -2.034834 H 2.081283 -0.029653 -1.343694 Methanol-30water-NPT-pos-1_05721 FINAL SINGLE POINT ENERGY -115.608085898691 Magnitude (Debye) : 1.84358 O 2.337391 1.840552 -2.069115 H 1.452167 1.918896 -2.461784 C 2.666356 0.426302 -2.124595 H 2.378776 -0.016994 -3.091331 H 3.764760 0.293069 -2.008312 H 2.074329 -0.037198 -1.342697 Methanol-30water-NPT-pos-1_05722 FINAL SINGLE POINT ENERGY -115.609167759259 Magnitude (Debye) : 1.81891 O 2.335446 1.841616 -2.074488 H 1.465427 1.921196 -2.449955 C 2.660103 0.431151 -2.122819 H 2.378453 -0.011658 -3.089971 H 3.754550 0.301181 -1.980009 H 2.069943 -0.049654 -1.339578 Methanol-30water-NPT-pos-1_05723 FINAL SINGLE POINT ENERGY -115.609841994070 Magnitude (Debye) : 1.79260 O 2.334237 1.842002 -2.080010 H 1.470937 1.925196 -2.440796 C 2.653759 0.436243 -2.120954 H 2.378341 -0.004162 -3.087309 H 3.735978 0.309156 -1.951004 H 2.068450 -0.065053 -1.335968 Methanol-30water-NPT-pos-1_05724 FINAL SINGLE POINT ENERGY -115.610583451184 Magnitude (Debye) : 1.76766 O 2.334039 1.841738 -2.085486 H 1.463296 1.931464 -2.436533 C 2.647147 0.441418 -2.118784 H 2.378652 0.004773 -3.084086 H 3.711694 0.316535 -1.922160 H 2.069873 -0.081248 -1.333498 Methanol-30water-NPT-pos-1_05725 FINAL SINGLE POINT ENERGY -115.610840087860 Magnitude (Debye) : 1.74582 O 2.334692 1.840938 -2.090925 H 1.444307 1.939740 -2.436376 C 2.640037 0.446535 -2.116161 H 2.379524 0.014200 -3.081343 H 3.686055 0.322799 -1.894028 H 2.073643 -0.096312 -1.333320 Methanol-30water-NPT-pos-1_05726 FINAL SINGLE POINT ENERGY -115.609943349587 Magnitude (Debye) : 1.72709 O 2.335685 1.839797 -2.096485 H 1.421614 1.948990 -2.437324 C 2.632232 0.451469 -2.113043 H 2.381114 0.023134 -3.080079 H 3.663941 0.327485 -1.866916 H 2.078503 -0.108824 -1.335835 Methanol-30water-NPT-pos-1_05727 FINAL SINGLE POINT ENERGY -115.608571496967 Magnitude (Debye) : 1.71032 O 2.336459 1.838539 -2.102327 H 1.403687 1.957950 -2.436270 C 2.623674 0.456103 -2.109489 H 2.383676 0.030749 -3.080895 H 3.649016 0.330342 -1.841162 H 2.082606 -0.118016 -1.340641 Methanol-30water-NPT-pos-1_05728 FINAL SINGLE POINT ENERGY -115.607846050999 Magnitude (Debye) : 1.69400 O 2.336623 1.837372 -2.108525 H 1.396190 1.965640 -2.431334 C 2.614535 0.460311 -2.105620 H 2.387568 0.036515 -3.083737 H 3.642227 0.331460 -1.817497 H 2.083790 -0.123755 -1.346678 Methanol-30water-NPT-pos-1_05729 FINAL SINGLE POINT ENERGY -115.608041220917 Magnitude (Debye) : 1.67685 O 2.336039 1.836452 -2.115044 H 1.400673 1.971645 -2.422203 C 2.605195 0.463952 -2.101576 H 2.393180 0.040241 -3.087870 H 3.641578 0.331255 -1.797132 H 2.079960 -0.126361 -1.352562 Methanol-30water-NPT-pos-1_05730 FINAL SINGLE POINT ENERGY -115.608544619548 Magnitude (Debye) : 1.65824 O 2.334828 1.835870 -2.121751 H 1.414324 1.976242 -2.410056 C 2.596119 0.466875 -2.097485 H 2.400797 0.042007 -3.092075 H 3.643308 0.330293 -1.781423 H 2.069508 -0.126291 -1.357032 Methanol-30water-NPT-pos-1_05731 FINAL SINGLE POINT ENERGY -115.608638425250 Magnitude (Debye) : 1.63933 O 2.333362 1.835648 -2.128444 H 1.430309 1.980410 -2.397257 C 2.587707 0.468925 -2.093438 H 2.410452 0.042021 -3.094988 H 3.643489 0.329078 -1.771354 H 2.051667 -0.123790 -1.359403 Methanol-30water-NPT-pos-1_05732 FINAL SINGLE POINT ENERGY -115.608576075699 Magnitude (Debye) : 1.62341 O 2.332159 1.835754 -2.134908 H 1.439629 1.985568 -2.386624 C 2.580204 0.469964 -2.089480 H 2.421847 0.040484 -3.095476 H 3.639243 0.327907 -1.767156 H 2.026698 -0.118674 -1.359830 Methanol-30water-NPT-pos-1_05733 FINAL SINGLE POINT ENERGY -115.609214430807 Magnitude (Debye) : 1.61430 O 2.331621 1.836164 -2.141013 H 1.435659 1.992795 -2.380043 C 2.573659 0.469887 -2.085619 H 2.434359 0.037474 -3.092940 H 3.629382 0.326819 -1.768151 H 1.995855 -0.110369 -1.359250 Methanol-30water-NPT-pos-1_05734 FINAL SINGLE POINT ENERGY -115.610131986873 Magnitude (Debye) : 1.61386 O 2.331735 1.836919 -2.146795 H 1.418971 2.001873 -2.377295 C 2.567931 0.468661 -2.081850 H 2.447096 0.032907 -3.087465 H 3.614634 0.325601 -1.772776 H 1.961110 -0.098196 -1.359041 Methanol-30water-NPT-pos-1_05735 FINAL SINGLE POINT ENERGY -115.610089410328 Magnitude (Debye) : 1.62141 O 2.332099 1.838126 -2.152419 H 1.396919 2.011270 -2.376480 C 2.562718 0.466341 -2.078179 H 2.459001 0.026555 -3.079802 H 3.597497 0.323824 -1.778753 H 1.924755 -0.081719 -1.360560 Methanol-30water-NPT-pos-1_05736 FINAL SINGLE POINT ENERGY -115.609155328478 Magnitude (Debye) : 1.63498 O 2.332222 1.839888 -2.158070 H 1.378526 2.019092 -2.375483 C 2.557624 0.463084 -2.074634 H 2.468981 0.018150 -3.071155 H 3.581614 0.320925 -1.783410 H 1.888976 -0.061027 -1.364740 Methanol-30water-NPT-pos-1_05737 FINAL SINGLE POINT ENERGY -115.608497604908 Magnitude (Debye) : 1.65249 O 2.331773 1.842240 -2.163879 H 1.370260 2.023982 -2.372964 C 2.552279 0.459123 -2.071271 H 2.476060 0.007525 -3.062822 H 3.570494 0.316368 -1.784208 H 1.855495 -0.036848 -1.371830 Methanol-30water-NPT-pos-1_05738 FINAL SINGLE POINT ENERGY -115.608857690331 Magnitude (Debye) : 1.67200 O 2.330680 1.845126 -2.169904 H 1.374384 2.025510 -2.368597 C 2.546472 0.454728 -2.068155 H 2.479532 -0.005226 -3.055778 H 3.565865 0.309866 -1.779340 H 1.825333 -0.010517 -1.381301 Methanol-30water-NPT-pos-1_05739 FINAL SINGLE POINT ENERGY -115.609600574778 Magnitude (Debye) : 1.69206 O 2.329136 1.848396 -2.176128 H 1.388612 2.024246 -2.363014 C 2.540243 0.450166 -2.065353 H 2.479052 -0.019649 -3.050351 H 3.566612 0.301532 -1.768148 H 1.798713 0.016200 -1.391918 Methanol-30water-NPT-pos-1_05740 FINAL SINGLE POINT ENERGY -115.609538649955 Magnitude (Debye) : 1.71222 O 2.327593 1.851820 -2.182471 H 1.406317 2.021660 -2.357642 C 2.533840 0.445664 -2.062917 H 2.474654 -0.034936 -3.046145 H 3.569186 0.291847 -1.751099 H 1.775169 0.041377 -1.401996 Methanol-30water-NPT-pos-1_05741 FINAL SINGLE POINT ENERGY -115.608646901419 Magnitude (Debye) : 1.73292 O 2.326657 1.855131 -2.188827 H 1.418218 2.019715 -2.354286 C 2.527582 0.441404 -2.060876 H 2.466694 -0.050068 -3.042260 H 3.569140 0.281477 -1.729415 H 1.753894 0.063280 -1.409836 Methanol-30water-NPT-pos-1_05742 FINAL SINGLE POINT ENERGY -115.608198189118 Magnitude (Debye) : 1.75453 O 2.326823 1.858098 -2.195124 H 1.416930 2.019943 -2.354260 C 2.521711 0.437518 -2.059227 H 2.455765 -0.064031 -3.037671 H 3.562736 0.271086 -1.704609 H 1.734246 0.080687 -1.414222 Methanol-30water-NPT-pos-1_05743 FINAL SINGLE POINT ENERGY -115.608468799078 Magnitude (Debye) : 1.77661 O 2.328136 1.860607 -2.201385 H 1.402363 2.022439 -2.357513 C 2.516295 0.434104 -2.057913 H 2.442603 -0.076032 -3.031619 H 3.547932 0.261196 -1.678113 H 1.716186 0.093074 -1.414784 Methanol-30water-NPT-pos-1_05744 FINAL SINGLE POINT ENERGY -115.608450510967 Magnitude (Debye) : 1.79785 O 2.330186 1.862654 -2.207719 H 1.381870 2.025917 -2.362770 C 2.511202 0.431236 -2.056825 H 2.428009 -0.085648 -3.023862 H 3.524752 0.252113 -1.651018 H 1.700353 0.100596 -1.412043 Methanol-30water-NPT-pos-1_05745 FINAL SINGLE POINT ENERGY -115.607865815035 Magnitude (Debye) : 1.81686 O 2.332418 1.864271 -2.214243 H 1.364982 2.028761 -2.368488 C 2.506132 0.428991 -2.055821 H 2.412780 -0.092880 -3.014758 H 3.495221 0.243882 -1.623913 H 1.687742 0.103911 -1.407143 Methanol-30water-NPT-pos-1_05746 FINAL SINGLE POINT ENERGY -115.607415074261 Magnitude (Debye) : 1.83274 O 2.334414 1.865471 -2.221026 H 1.358730 2.029886 -2.373589 C 2.500693 0.427455 -2.054761 H 2.397667 -0.098108 -3.005165 H 3.462919 0.236307 -1.596857 H 1.679167 0.103939 -1.401417 Methanol-30water-NPT-pos-1_05747 FINAL SINGLE POINT ENERGY -115.607657574898 Magnitude (Debye) : 1.84506 O 2.336006 1.866221 -2.228074 H 1.365799 2.029060 -2.377686 C 2.494507 0.426724 -2.053531 H 2.383354 -0.101953 -2.996202 H 3.432077 0.229060 -1.569585 H 1.674802 0.101659 -1.395994 Methanol-30water-NPT-pos-1_05748 FINAL SINGLE POINT ENERGY -115.608308732762 Magnitude (Debye) : 1.85354 O 2.337288 1.866438 -2.235331 H 1.384161 2.026919 -2.381098 C 2.487325 0.426869 -2.052041 H 2.370470 -0.105078 -2.988907 H 3.406276 0.221918 -1.542016 H 1.673946 0.097970 -1.391539 Methanol-30water-NPT-pos-1_05749 FINAL SINGLE POINT ENERGY -115.608508151108 Magnitude (Debye) : 1.85791 O 2.338611 1.865996 -2.242683 H 1.407292 2.024895 -2.384787 C 2.479115 0.427906 -2.050203 H 2.359598 -0.107981 -2.983886 H 3.387268 0.215009 -1.514847 H 1.675070 0.093614 -1.388165 Methanol-30water-NPT-pos-1_05750 FINAL SINGLE POINT ENERGY -115.608009574425 Magnitude (Debye) : 1.85813 O 2.340498 1.864753 -2.249987 H 1.425730 2.024915 -2.390118 C 2.470068 0.429772 -2.047929 H 2.351272 -0.110863 -2.981110 H 3.374631 0.208917 -1.489802 H 1.676109 0.089159 -1.385525 Methanol-30water-NPT-pos-1_05751 FINAL SINGLE POINT ENERGY -115.607751404668 Magnitude (Debye) : 1.85429 O 2.343383 1.862611 -2.257128 H 1.431468 2.028635 -2.398206 C 2.460520 0.432332 -2.045151 H 2.345943 -0.113606 -2.979926 H 3.366449 0.204539 -1.469248 H 1.674946 0.085051 -1.383054 Methanol-30water-NPT-pos-1_05752 FINAL SINGLE POINT ENERGY -115.608044402242 Magnitude (Debye) : 1.84646 O 2.347274 1.859593 -2.264081 H 1.423571 2.036372 -2.409087 C 2.450834 0.435405 -2.041846 H 2.343896 -0.115885 -2.979264 H 3.360402 0.202793 -1.455448 H 1.669955 0.081722 -1.380312 Methanol-30water-NPT-pos-1_05753 FINAL SINGLE POINT ENERGY -115.608088097746 Magnitude (Debye) : 1.83394 O 2.351708 1.855859 -2.270916 H 1.408903 2.046834 -2.421599 C 2.441297 0.438791 -2.038046 H 2.345175 -0.117344 -2.977974 H 3.354636 0.204341 -1.449887 H 1.660412 0.079698 -1.377268 Methanol-30water-NPT-pos-1_05754 FINAL SINGLE POINT ENERGY -115.607818145032 Magnitude (Debye) : 1.81547 O 2.356064 1.851645 -2.277744 H 1.397016 2.057974 -2.434150 C 2.432076 0.442297 -2.033817 H 2.349525 -0.117770 -2.975133 H 3.348231 0.209417 -1.452887 H 1.646628 0.079635 -1.374406 Methanol-30water-NPT-pos-1_05755 FINAL SINGLE POINT ENERGY -115.608009068412 Magnitude (Debye) : 1.79069 O 2.359862 1.847189 -2.284652 H 1.395217 2.067988 -2.445490 C 2.423208 0.445760 -2.029260 H 2.356384 -0.117216 -2.970281 H 3.341349 0.217760 -1.463511 H 1.629758 0.082242 -1.372552 Methanol-30water-NPT-pos-1_05756 FINAL SINGLE POINT ENERGY -115.609046368480 Magnitude (Debye) : 1.76115 O 2.362877 1.842694 -2.291684 H 1.406553 2.075880 -2.455037 C 2.414634 0.449064 -2.024500 H 2.364919 -0.116037 -2.963515 H 3.335154 0.228644 -1.479695 H 1.611391 0.088109 -1.372550 Methanol-30water-NPT-pos-1_05757 FINAL SINGLE POINT ENERGY -115.610344097121 Magnitude (Debye) : 1.73001 O 2.365162 1.838299 -2.298831 H 1.429413 2.081721 -2.462972 C 2.406246 0.452140 -2.019682 H 2.374104 -0.114853 -2.955435 H 3.331447 0.241015 -1.498615 H 1.593102 0.097543 -1.374906 Methanol-30water-NPT-pos-1_05758 FINAL SINGLE POINT ENERGY -115.610829256356 Magnitude (Debye) : 1.70110 O 2.367040 1.834069 -2.306028 H 1.457685 2.086795 -2.470233 C 2.397959 0.454956 -2.014957 H 2.382820 -0.114424 -2.946950 H 3.331948 0.253729 -1.517281 H 1.576083 0.110448 -1.379548 Methanol-30water-NPT-pos-1_05759 FINAL SINGLE POINT ENERGY -115.610192439453 Magnitude (Debye) : 1.67792 O 2.369029 1.829997 -2.313178 H 1.482043 2.093420 -2.478336 C 2.389802 0.457495 -2.010458 H 2.389975 -0.115480 -2.938972 H 3.337354 0.265814 -1.533225 H 1.560921 0.126301 -1.385738 Methanol-30water-NPT-pos-1_05760 FINAL SINGLE POINT ENERGY -115.609382703476 Magnitude (Debye) : 1.66267 O 2.371617 1.826074 -2.320202 H 1.493924 2.103899 -2.488693 C 2.381970 0.459728 -2.006298 H 2.394604 -0.118540 -2.932113 H 3.346670 0.276660 -1.544966 H 1.547558 0.144215 -1.392161 Methanol-30water-NPT-pos-1_05761 FINAL SINGLE POINT ENERGY -115.608823066154 Magnitude (Debye) : 1.65537 O 2.374911 1.822397 -2.327115 H 1.491226 2.118653 -2.501528 C 2.374801 0.461613 -2.002581 H 2.395941 -0.123789 -2.926465 H 3.357317 0.286010 -1.552027 H 1.535464 0.163105 -1.397182 Methanol-30water-NPT-pos-1_05762 FINAL SINGLE POINT ENERGY -115.607759987605 Magnitude (Debye) : 1.65338 O 2.378554 1.819217 -2.334042 H 1.479814 2.135380 -2.515513 C 2.368676 0.463098 -1.999409 H 2.393455 -0.131048 -2.921589 H 3.365994 0.293814 -1.554599 H 1.524017 0.181909 -1.399260 Methanol-30water-NPT-pos-1_05763 FINAL SINGLE POINT ENERGY -115.606278671093 Magnitude (Debye) : 1.65251 O 2.382004 1.816841 -2.341158 H 1.468819 2.150405 -2.528639 C 2.363890 0.464133 -1.996864 H 2.386862 -0.139858 -2.916690 H 3.369744 0.300057 -1.553131 H 1.512994 0.199830 -1.397381 Methanol-30water-NPT-pos-1_05764 FINAL SINGLE POINT ENERGY -115.605558984743 Magnitude (Debye) : 1.64967 O 2.384847 1.815506 -2.348610 H 1.465544 2.160570 -2.539264 C 2.360561 0.464687 -1.994984 H 2.376133 -0.149629 -2.910899 H 3.366734 0.304643 -1.548053 H 1.502901 0.216461 -1.391359 Methanol-30water-NPT-pos-1_05765 FINAL SINGLE POINT ENERGY -115.606363676745 Magnitude (Debye) : 1.64461 O 2.386912 1.815310 -2.356473 H 1.473271 2.164251 -2.546600 C 2.358597 0.464765 -1.993743 H 2.361491 -0.159792 -2.903540 H 3.356637 0.307366 -1.539624 H 1.494927 0.231775 -1.381825 Methanol-30water-NPT-pos-1_05766 FINAL SINGLE POINT ENERGY -115.608151103006 Magnitude (Debye) : 1.64011 O 2.388300 1.816184 -2.364742 H 1.490777 2.161692 -2.550825 C 2.357720 0.464420 -1.993062 H 2.343396 -0.169926 -2.894310 H 3.340674 0.307926 -1.527883 H 1.490522 0.245997 -1.369948 Methanol-30water-NPT-pos-1_05767 FINAL SINGLE POINT ENERGY -115.609557359337 Magnitude (Debye) : 1.64114 O 2.389370 1.817897 -2.373325 H 1.512395 2.155033 -2.553036 C 2.357535 0.463763 -1.992827 H 2.322511 -0.179822 -2.883334 H 3.321342 0.305994 -1.512689 H 1.490814 0.259449 -1.357027 Methanol-30water-NPT-pos-1_05768 FINAL SINGLE POINT ENERGY -115.609927195481 Magnitude (Debye) : 1.65273 O 2.390681 1.820096 -2.382078 H 1.529089 2.147848 -2.554987 C 2.357627 0.462942 -1.992911 H 2.299652 -0.189477 -2.871105 H 3.301789 0.301322 -1.493918 H 1.496150 0.272438 -1.344124 Methanol-30water-NPT-pos-1_05769 FINAL SINGLE POINT ENERGY -115.610151566022 Magnitude (Debye) : 1.67704 O 2.392768 1.822425 -2.390862 H 1.532272 2.143543 -2.558276 C 2.357667 0.462130 -1.993189 H 2.275733 -0.199035 -2.858345 H 3.284872 0.293898 -1.471831 H 1.505884 0.285202 -1.331823 Methanol-30water-NPT-pos-1_05770 FINAL SINGLE POINT ENERGY -115.610617129506 Magnitude (Debye) : 1.71205 O 2.395779 1.824681 -2.399631 H 1.519740 2.143002 -2.563165 C 2.357501 0.461483 -1.993529 H 2.251703 -0.208663 -2.845796 H 3.272214 0.284096 -1.447508 H 1.518441 0.297900 -1.320154 Methanol-30water-NPT-pos-1_05771 FINAL SINGLE POINT ENERGY -115.610201913859 Magnitude (Debye) : 1.75255 O 2.399354 1.826861 -2.408446 H 1.497655 2.143970 -2.568357 C 2.357163 0.461126 -1.993786 H 2.228498 -0.218410 -2.834015 H 3.263833 0.272716 -1.423025 H 1.531652 0.310644 -1.308693 Methanol-30water-NPT-pos-1_05772 FINAL SINGLE POINT ENERGY -115.608592373832 Magnitude (Debye) : 1.79189 O 2.402917 1.829045 -2.417410 H 1.475864 2.143045 -2.572081 C 2.356818 0.461132 -1.993808 H 2.206983 -0.228095 -2.823238 H 3.258544 0.260859 -1.401159 H 1.543284 0.323547 -1.296875 Methanol-30water-NPT-pos-1_05773 FINAL SINGLE POINT ENERGY -115.606980225122 Magnitude (Debye) : 1.82424 O 2.405993 1.831265 -2.426592 H 1.462514 2.137744 -2.573137 C 2.356645 0.461539 -1.993456 H 2.187903 -0.237279 -2.813370 H 3.254798 0.249692 -1.384742 H 1.551644 0.336770 -1.284399 Methanol-30water-NPT-pos-1_05774 FINAL SINGLE POINT ENERGY -115.606509197068 Magnitude (Debye) : 1.84646 O 2.408355 1.833459 -2.435997 H 1.461665 2.127305 -2.571226 C 2.356741 0.462357 -1.992606 H 2.171829 -0.245342 -2.804086 H 3.251426 0.240218 -1.375997 H 1.556022 0.350532 -1.271560 Methanol-30water-NPT-pos-1_05775 FINAL SINGLE POINT ENERGY -115.607135671932 Magnitude (Debye) : 1.85901 O 2.410036 1.835474 -2.445567 H 1.472763 2.112691 -2.566864 C 2.357077 0.463595 -1.991161 H 2.159105 -0.251637 -2.795003 H 3.248068 0.233108 -1.376086 H 1.556772 0.365070 -1.259303 Methanol-30water-NPT-pos-1_05776 FINAL SINGLE POINT ENERGY -115.607802155376 Magnitude (Debye) : 1.86551 O 2.411332 1.837075 -2.455185 H 1.490656 2.096367 -2.561193 C 2.357498 0.465274 -1.989065 H 2.149800 -0.255657 -2.785876 H 3.245316 0.228623 -1.384918 H 1.555029 0.380549 -1.248933 Methanol-30water-NPT-pos-1_05777 FINAL SINGLE POINT ENERGY -115.607789939723 Magnitude (Debye) : 1.87089 O 2.412750 1.837990 -2.464715 H 1.506520 2.081778 -2.555671 C 2.357776 0.467444 -1.986326 H 2.143694 -0.257180 -2.776734 H 3.244644 0.226613 -1.401207 H 1.552244 0.396989 -1.241651 Methanol-30water-NPT-pos-1_05778 FINAL SINGLE POINT ENERGY -115.607778715929 Magnitude (Debye) : 1.87862 O 2.414807 1.837990 -2.474043 H 1.511356 2.072150 -2.551549 C 2.357678 0.470181 -1.983028 H 2.140302 -0.256333 -2.767930 H 3.248060 0.226619 -1.422797 H 1.549749 0.414222 -1.238121 Methanol-30water-NPT-pos-1_05779 FINAL SINGLE POINT ENERGY -115.608365915333 Magnitude (Debye) : 1.88906 O 2.417671 1.836994 -2.483125 H 1.501907 2.068864 -2.549338 C 2.357043 0.473566 -1.979315 H 2.138931 -0.253566 -2.760073 H 3.257420 0.228084 -1.447263 H 1.548442 0.431890 -1.238191 Methanol-30water-NPT-pos-1_05780 FINAL SINGLE POINT ENERGY -115.608616089306 Magnitude (Debye) : 1.89963 O 2.420989 1.835104 -2.491985 H 1.483401 2.070875 -2.548849 C 2.355865 0.477656 -1.975359 H 2.138781 -0.249524 -2.753835 H 3.273477 0.230645 -1.472615 H 1.548628 0.449490 -1.240826 Methanol-30water-NPT-pos-1_05781 FINAL SINGLE POINT ENERGY -115.607879085002 Magnitude (Debye) : 1.90592 O 2.424150 1.832528 -2.500673 H 1.465464 2.075876 -2.549739 C 2.354343 0.482453 -1.971330 H 2.139065 -0.244852 -2.749708 H 3.295164 0.234327 -1.497750 H 1.550027 0.466441 -1.244251 Methanol-30water-NPT-pos-1_05782 FINAL SINGLE POINT ENERGY -115.606827203201 Magnitude (Debye) : 1.90338 O 2.426625 1.829485 -2.509233 H 1.456500 2.081755 -2.551864 C 2.352853 0.487892 -1.967404 H 2.139100 -0.240007 -2.747779 H 3.319649 0.239514 -1.522352 H 1.551972 0.482163 -1.246319 Methanol-30water-NPT-pos-1_05783 FINAL SINGLE POINT ENERGY -115.606433726866 Magnitude (Debye) : 1.88905 O 2.428134 1.826156 -2.517686 H 1.460923 2.087333 -2.555287 C 2.351830 0.493852 -1.963760 H 2.138357 -0.235150 -2.747618 H 3.343202 0.246696 -1.546413 H 1.553818 0.496153 -1.245049 Methanol-30water-NPT-pos-1_05784 FINAL SINGLE POINT ENERGY -115.606907425791 Magnitude (Debye) : 1.86253 O 2.428671 1.822654 -2.526021 H 1.478500 2.092592 -2.560172 C 2.351621 0.500184 -1.960563 H 2.136448 -0.230179 -2.748338 H 3.362331 0.256177 -1.569749 H 1.555431 0.508027 -1.239195 Methanol-30water-NPT-pos-1_05785 FINAL SINGLE POINT ENERGY -115.607557360977 Magnitude (Debye) : 1.82627 O 2.428500 1.819019 -2.534199 H 1.504379 2.098766 -2.566716 C 2.352384 0.506740 -1.957935 H 2.133088 -0.224875 -2.748802 H 3.374691 0.267886 -1.591764 H 1.557498 0.517549 -1.228613 Methanol-30water-NPT-pos-1_05786 FINAL SINGLE POINT ENERGY -115.607688391585 Magnitude (Debye) : 1.78524 O 2.428117 1.815218 -2.542168 H 1.529904 2.108236 -2.575136 C 2.354056 0.513391 -1.955933 H 2.128062 -0.219097 -2.747898 H 3.379603 0.281314 -1.611450 H 1.561432 0.524642 -1.214218 Methanol-30water-NPT-pos-1_05787 FINAL SINGLE POINT ENERGY -115.607786622671 Magnitude (Debye) : 1.74548 O 2.428073 1.811200 -2.549886 H 1.545746 2.123730 -2.585629 C 2.356391 0.520044 -1.954565 H 2.121212 -0.212933 -2.744776 H 3.378213 0.295550 -1.627518 H 1.568906 0.529408 -1.197572 Methanol-30water-NPT-pos-1_05788 FINAL SINGLE POINT ENERGY -115.608411142995 Magnitude (Debye) : 1.71167 O 2.428624 1.807019 -2.557345 H 1.547595 2.146399 -2.598191 C 2.359027 0.526633 -1.953807 H 2.112442 -0.206773 -2.738982 H 3.373258 0.309407 -1.638612 H 1.581269 0.532137 -1.180319 Methanol-30water-NPT-pos-1_05789 FINAL SINGLE POINT ENERGY -115.608761754153 Magnitude (Debye) : 1.68557 O 2.429525 1.802923 -2.564575 H 1.539443 2.174225 -2.612423 C 2.361577 0.533105 -1.953608 H 2.101737 -0.201284 -2.730469 H 3.368349 0.321635 -1.643603 H 1.599093 0.533301 -1.163709 Methanol-30water-NPT-pos-1_05790 FINAL SINGLE POINT ENERGY -115.608258456045 Magnitude (Debye) : 1.66597 O 2.430251 1.799300 -2.571647 H 1.530101 2.202845 -2.627575 C 2.363746 0.539403 -1.953900 H 2.089206 -0.197296 -2.719526 H 3.366745 0.331212 -1.641971 H 1.621968 0.533524 -1.148293 Methanol-30water-NPT-pos-1_05791 FINAL SINGLE POINT ENERGY -115.607635874535 Magnitude (Debye) : 1.65005 O 2.430350 1.796526 -2.578646 H 1.527548 2.227792 -2.642785 C 2.365443 0.545447 -1.954589 H 2.075125 -0.195613 -2.706633 H 3.370014 0.337617 -1.634159 H 1.648551 0.533531 -1.133851 Methanol-30water-NPT-pos-1_05792 FINAL SINGLE POINT ENERGY -115.607710085839 Magnitude (Debye) : 1.63467 O 2.429607 1.794856 -2.585645 H 1.536024 2.246076 -2.657300 C 2.366811 0.551121 -1.955553 H 2.059959 -0.196802 -2.692282 H 3.377389 0.340946 -1.621697 H 1.676843 0.534094 -1.119538 Methanol-30water-NPT-pos-1_05793 FINAL SINGLE POINT ENERGY -115.608374546892 Magnitude (Debye) : 1.61721 O 2.428073 1.794370 -2.592686 H 1.555441 2.256837 -2.670610 C 2.368136 0.556291 -1.956638 H 2.044347 -0.201004 -2.676827 H 3.386302 0.341777 -1.606956 H 1.704659 0.535972 -1.104289 Methanol-30water-NPT-pos-1_05794 FINAL SINGLE POINT ENERGY -115.608759388339 Magnitude (Debye) : 1.59665 O 2.426045 1.794952 -2.599752 H 1.581475 2.261564 -2.682566 C 2.369699 0.560822 -1.957656 H 2.029042 -0.207846 -2.660404 H 3.393663 0.340906 -1.592625 H 1.730157 0.539871 -1.087398 Methanol-30water-NPT-pos-1_05795 FINAL SINGLE POINT ENERGY -115.608186966575 Magnitude (Debye) : 1.57499 O 2.424026 1.796299 -2.606776 H 1.606189 2.263976 -2.693464 C 2.371660 0.564606 -1.958389 H 2.014803 -0.216493 -2.642968 H 3.397057 0.339090 -1.581169 H 1.752226 0.546411 -1.069017 Methanol-30water-NPT-pos-1_05796 FINAL SINGLE POINT ENERGY -115.607303273328 Magnitude (Debye) : 1.55681 O 2.422592 1.798013 -2.613664 H 1.620449 2.268799 -2.703939 C 2.374012 0.567580 -1.958607 H 2.002280 -0.225826 -2.624423 H 3.395445 0.336888 -1.574429 H 1.770562 0.556083 -1.050294 Methanol-30water-NPT-pos-1_05797 FINAL SINGLE POINT ENERGY -115.607185955209 Magnitude (Debye) : 1.54661 O 2.422077 1.799796 -2.620339 H 1.618936 2.278813 -2.714423 C 2.376596 0.569745 -1.958093 H 1.991886 -0.234703 -2.604779 H 3.389381 0.334586 -1.573411 H 1.785445 0.569197 -1.033025 Methanol-30water-NPT-pos-1_05798 FINAL SINGLE POINT ENERGY -115.607279817459 Magnitude (Debye) : 1.54654 O 2.422339 1.801623 -2.626789 H 1.604044 2.292307 -2.724577 C 2.379136 0.571175 -1.956680 H 1.983704 -0.242211 -2.584281 H 3.380918 0.332172 -1.578203 H 1.797401 0.585825 -1.019066 Methanol-30water-NPT-pos-1_05799 FINAL SINGLE POINT ENERGY -115.606649825359 Magnitude (Debye) : 1.55638 O 2.422890 1.803678 -2.633056 H 1.583728 2.304275 -2.733452 C 2.381310 0.572023 -1.954292 H 1.977447 -0.247835 -2.563473 H 3.373206 0.329362 -1.588070 H 1.806937 0.605783 -1.009757 Methanol-30water-NPT-pos-1_05800 FINAL SINGLE POINT ENERGY -115.605843527603 Magnitude (Debye) : 1.57467 O 2.423229 1.806147 -2.639194 H 1.566243 2.309724 -2.740138 C 2.382826 0.572511 -1.950949 H 1.972501 -0.251511 -2.543174 H 3.369717 0.325722 -1.601746 H 1.814400 0.628650 -1.005555 Methanol-30water-NPT-pos-1_05801 FINAL SINGLE POINT ENERGY -115.606013866130 Magnitude (Debye) : 1.59949 O 2.423036 1.809094 -2.645241 H 1.556908 2.305708 -2.744166 C 2.383526 0.572895 -1.946757 H 1.968037 -0.253553 -2.524364 H 3.373023 0.320923 -1.617911 H 1.819939 0.653818 -1.005908 Methanol-30water-NPT-pos-1_05802 FINAL SINGLE POINT ENERGY -115.607366157229 Magnitude (Debye) : 1.62864 O 2.422222 1.812430 -2.651189 H 1.557159 2.291823 -2.745581 C 2.383458 0.573424 -1.941871 H 1.963181 -0.254453 -2.507977 H 3.383587 0.315028 -1.635637 H 1.823541 0.680557 -1.009336 Methanol-30water-NPT-pos-1_05803 FINAL SINGLE POINT ENERGY -115.608833149516 Magnitude (Debye) : 1.65968 O 2.420923 1.815913 -2.656976 H 1.564391 2.270119 -2.744927 C 2.382873 0.574289 -1.936472 H 1.957203 -0.254606 -2.494677 H 3.399336 0.308623 -1.654486 H 1.825132 0.708073 -1.013752 Methanol-30water-NPT-pos-1_05804 FINAL SINGLE POINT ENERGY -115.609218443754 Magnitude (Debye) : 1.69040 O 2.419491 1.819178 -2.662491 H 1.572215 2.244724 -2.743188 C 2.382139 0.575611 -1.930764 H 1.949666 -0.254066 -2.484668 H 3.416416 0.302651 -1.674237 H 1.824756 0.735542 -1.017001 Methanol-30water-NPT-pos-1_05805 FINAL SINGLE POINT ENERGY -115.608712098651 Magnitude (Debye) : 1.71917 O 2.418394 1.821830 -2.667608 H 1.572230 2.220633 -2.741579 C 2.381603 0.577452 -1.924957 H 1.940480 -0.252442 -2.477641 H 3.430626 0.298090 -1.694526 H 1.822804 0.762096 -1.017473 Methanol-30water-NPT-pos-1_05806 FINAL SINGLE POINT ENERGY -115.608516461237 Magnitude (Debye) : 1.74509 O 2.417944 1.823603 -2.672232 H 1.558574 2.201252 -2.741070 C 2.381484 0.579843 -1.919241 H 1.929852 -0.249008 -2.472862 H 3.438696 0.295652 -1.714667 H 1.820154 0.786793 -1.014554 Methanol-30water-NPT-pos-1_05807 FINAL SINGLE POINT ENERGY -115.608557785320 Magnitude (Debye) : 1.76797 O 2.418004 1.824486 -2.676323 H 1.532648 2.186413 -2.742001 C 2.381814 0.582810 -1.913765 H 1.918149 -0.242959 -2.469361 H 3.439075 0.295595 -1.733662 H 1.818112 0.808636 -1.008657 Methanol-30water-NPT-pos-1_05808 FINAL SINGLE POINT ENERGY -115.607919737298 Magnitude (Debye) : 1.78771 O 2.418037 1.824662 -2.679889 H 1.502323 2.173281 -2.744209 C 2.382447 0.586402 -1.908635 H 1.905753 -0.233703 -2.466164 H 3.432256 0.297627 -1.750334 H 1.818148 0.826676 -1.000871 Methanol-30water-NPT-pos-1_05809 FINAL SINGLE POINT ENERGY -115.606807332704 Magnitude (Debye) : 1.80401 O 2.417439 1.824356 -2.682963 H 1.476717 2.158899 -2.747451 C 2.383106 0.590690 -1.903933 H 1.892949 -0.221098 -2.462489 H 3.420724 0.300903 -1.763490 H 1.821528 0.840185 -0.992413 Methanol-30water-NPT-pos-1_05810 FINAL SINGLE POINT ENERGY -115.606292280275 Magnitude (Debye) : 1.81634 O 2.415790 1.823731 -2.685584 H 1.462198 2.141700 -2.751621 C 2.383460 0.595766 -1.899737 H 1.879862 -0.205549 -2.457872 H 3.408419 0.304151 -1.772117 H 1.829011 0.848813 -0.984138 Methanol-30water-NPT-pos-1_05811 FINAL SINGLE POINT ENERGY -115.607010195324 Magnitude (Debye) : 1.82374 O 2.412944 1.822873 -2.687775 H 1.460958 2.121754 -2.756785 C 2.383220 0.601710 -1.896120 H 1.866464 -0.187991 -2.452182 H 3.399535 0.305992 -1.775572 H 1.840678 0.852679 -0.976232 Methanol-30water-NPT-pos-1_05812 FINAL SINGLE POINT ENERGY -115.608576649730 Magnitude (Debye) : 1.82500 O 2.409033 1.821785 -2.689535 H 1.470762 2.100568 -2.763213 C 2.382261 0.608545 -1.893137 H 1.852628 -0.169738 -2.445561 H 3.396827 0.305433 -1.773774 H 1.855930 0.852376 -0.968132 Methanol-30water-NPT-pos-1_05813 FINAL SINGLE POINT ENERGY -115.609791571470 Magnitude (Debye) : 1.81920 O 2.404463 1.820402 -2.690830 H 1.485140 2.080756 -2.771442 C 2.380699 0.616194 -1.890814 H 1.838254 -0.152252 -2.438278 H 3.400317 0.302299 -1.767300 H 1.873667 0.848871 -0.958717 Methanol-30water-NPT-pos-1_05814 FINAL SINGLE POINT ENERGY -115.610094426291 Magnitude (Debye) : 1.80646 O 2.399823 1.818633 -2.691605 H 1.494860 2.065409 -2.782282 C 2.378853 0.624470 -1.889129 H 1.823399 -0.136845 -2.430554 H 3.407359 0.297300 -1.757334 H 1.892601 0.843343 -0.946755 Methanol-30water-NPT-pos-1_05815 FINAL SINGLE POINT ENERGY -115.610212398051 Magnitude (Debye) : 1.78794 O 2.395628 1.816442 -2.691816 H 1.492138 2.056810 -2.796520 C 2.377098 0.633103 -1.887998 H 1.808388 -0.124423 -2.422400 H 3.414031 0.291698 -1.745469 H 1.911628 0.836974 -0.931539 Methanol-30water-NPT-pos-1_05816 FINAL SINGLE POINT ENERGY -115.610362183026 Magnitude (Debye) : 1.76511 O 2.391977 1.813937 -2.691482 H 1.476053 2.055045 -2.814251 C 2.375704 0.641780 -1.887250 H 1.793845 -0.115339 -2.413538 H 3.416766 0.286824 -1.733449 H 1.930077 0.830798 -0.913411 Methanol-30water-NPT-pos-1_05817 FINAL SINGLE POINT ENERGY -115.609693839714 Magnitude (Debye) : 1.73881 O 2.388504 1.811363 -2.690713 H 1.453244 2.057985 -2.834443 C 2.374757 0.650183 -1.886636 H 1.780608 -0.109413 -2.403462 H 3.413451 0.283698 -1.722924 H 1.947711 0.825658 -0.893864 Methanol-30water-NPT-pos-1_05818 FINAL SINGLE POINT ENERGY -115.608178567064 Magnitude (Debye) : 1.70936 O 2.384690 1.809023 -2.689691 H 1.432958 2.062706 -2.855301 C 2.374165 0.658019 -1.885868 H 1.769549 -0.106105 -2.391605 H 3.403892 0.282799 -1.715257 H 1.964518 0.822260 -0.875129 Methanol-30water-NPT-pos-1_05819 FINAL SINGLE POINT ENERGY -115.606903165960 Magnitude (Debye) : 1.67780 O 2.380153 1.807184 -2.688615 H 1.422322 2.066786 -2.874973 C 2.373706 0.665053 -1.884670 H 1.761351 -0.104747 -2.377551 H 3.389822 0.283976 -1.711391 H 1.980447 0.821237 -0.859463 Methanol-30water-NPT-pos-1_05820 FINAL SINGLE POINT ENERGY -115.606699046841 Magnitude (Debye) : 1.64656 O 2.374765 1.806034 -2.687661 H 1.424483 2.068847 -2.892073 C 2.373082 0.671134 -1.882831 H 1.756312 -0.104774 -2.361194 H 3.374556 0.286484 -1.711787 H 1.995239 0.823157 -0.848488 Methanol-30water-NPT-pos-1_05821 FINAL SINGLE POINT ENERGY -115.607523116423 Magnitude (Debye) : 1.61905 O 2.368651 1.805663 -2.686936 H 1.438348 2.068685 -2.906018 C 2.371993 0.676199 -1.880228 H 1.754239 -0.105871 -2.342809 H 3.362202 0.289208 -1.716462 H 2.008412 0.828500 -0.842775 Methanol-30water-NPT-pos-1_05822 FINAL SINGLE POINT ENERGY -115.608508302244 Magnitude (Debye) : 1.59875 O 2.362178 1.806043 -2.686456 H 1.458723 2.067297 -2.917278 C 2.370225 0.680258 -1.876826 H 1.754462 -0.108034 -2.323023 H 3.356395 0.291116 -1.725140 H 2.019356 0.837598 -0.841725 Methanol-30water-NPT-pos-1_05823 FINAL SINGLE POINT ENERGY -115.608972794290 Magnitude (Debye) : 1.58828 O 2.355910 1.807045 -2.686144 H 1.477110 2.066707 -2.927446 C 2.367753 0.683354 -1.872672 H 1.755972 -0.111509 -2.302701 H 3.358848 0.291803 -1.737453 H 2.027497 0.850596 -0.843714 Methanol-30water-NPT-pos-1_05824 FINAL SINGLE POINT ENERGY -115.609247006413 Magnitude (Debye) : 1.58827 O 2.350422 1.808484 -2.685874 H 1.484600 2.069169 -2.938631 C 2.364776 0.685525 -1.867876 H 1.757670 -0.116621 -2.282763 H 3.368544 0.291807 -1.753001 H 2.032477 0.867406 -0.846512 Methanol-30water-NPT-pos-1_05825 FINAL SINGLE POINT ENERGY -115.609738056374 Magnitude (Debye) : 1.59664 O 2.345989 1.810236 -2.685584 H 1.477063 2.075600 -2.951903 C 2.361649 0.686798 -1.862585 H 1.758638 -0.123515 -2.263969 H 3.382176 0.292415 -1.771238 H 2.034306 0.887657 -0.847928 Methanol-30water-NPT-pos-1_05826 FINAL SINGLE POINT ENERGY -115.609695382954 Magnitude (Debye) : 1.60912 O 2.342388 1.812299 -2.685352 H 1.458180 2.084594 -2.966069 C 2.358742 0.687211 -1.856954 H 1.758354 -0.131920 -2.246761 H 3.395508 0.295103 -1.791310 H 2.033457 0.910636 -0.846537 Methanol-30water-NPT-pos-1_05827 FINAL SINGLE POINT ENERGY -115.608620829521 Magnitude (Debye) : 1.62096 O 2.339101 1.814751 -2.685357 H 1.436379 2.093343 -2.978367 C 2.356322 0.686844 -1.851109 H 1.756756 -0.141044 -2.231209 H 3.404796 0.300969 -1.812033 H 2.030859 0.935241 -0.842174 Methanol-30water-NPT-pos-1_05828 FINAL SINGLE POINT ENERGY -115.607348228089 Magnitude (Debye) : 1.62939 O 2.335630 1.817641 -2.685771 H 1.419662 2.099285 -2.986096 C 2.354503 0.685838 -1.845133 H 1.754138 -0.149688 -2.217086 H 3.407724 0.310409 -1.832000 H 2.027748 0.960021 -0.835916 Methanol-30water-NPT-pos-1_05829 FINAL SINGLE POINT ENERGY -115.606914859991 Magnitude (Debye) : 1.63505 O 2.331675 1.820942 -2.686687 H 1.412784 2.101004 -2.987630 C 2.353234 0.684409 -1.839076 H 1.750943 -0.156523 -2.204026 H 3.403846 0.323005 -1.849768 H 2.025420 0.983332 -0.829540 Methanol-30water-NPT-pos-1_05830 FINAL SINGLE POINT ENERGY -115.607447383509 Magnitude (Debye) : 1.64127 O 2.327172 1.824537 -2.688091 H 1.416526 2.098415 -2.982729 C 2.352330 0.682835 -1.832979 H 1.747537 -0.160426 -2.191689 H 3.394661 0.337584 -1.864038 H 2.024964 1.003593 -0.824786 Methanol-30water-NPT-pos-1_05831 FINAL SINGLE POINT ENERGY -115.608140619463 Magnitude (Debye) : 1.65210 O 2.322301 1.828229 -2.689862 H 1.427628 2.092730 -2.972567 C 2.351516 0.681445 -1.826904 H 1.744055 -0.160760 -2.179893 H 3.383340 0.352399 -1.873817 H 2.027070 1.019548 -0.822723 Methanol-30water-NPT-pos-1_05832 FINAL SINGLE POINT ENERGY -115.608107246082 Magnitude (Debye) : 1.67003 O 2.317465 1.831761 -2.691790 H 1.439140 2.086290 -2.959553 C 2.350507 0.680578 -1.820947 H 1.740343 -0.157512 -2.168673 H 3.373940 0.365472 -1.878515 H 2.031918 1.030488 -0.823378 Methanol-30water-NPT-pos-1_05833 FINAL SINGLE POINT ENERGY -115.607747262783 Magnitude (Debye) : 1.69442 O 2.313178 1.834861 -2.693624 H 1.442354 2.081936 -2.946575 C 2.349112 0.680533 -1.815251 H 1.736006 -0.151294 -2.158275 H 3.370032 0.375094 -1.877945 H 2.039181 1.036372 -0.825647 Methanol-30water-NPT-pos-1_05834 FINAL SINGLE POINT ENERGY -115.608061397968 Magnitude (Debye) : 1.72174 O 2.309780 1.837329 -2.695183 H 1.431456 2.081610 -2.935480 C 2.347339 0.681513 -1.810005 H 1.730557 -0.143171 -2.149084 H 3.373131 0.380317 -1.872237 H 2.048106 1.037818 -0.827473 Methanol-30water-NPT-pos-1_05835 FINAL SINGLE POINT ENERGY -115.608642086761 Magnitude (Debye) : 1.74753 O 2.307169 1.839121 -2.696433 H 1.408058 2.085113 -2.925866 C 2.345429 0.683605 -1.805425 H 1.723637 -0.134355 -2.141500 H 3.381926 0.381185 -1.861761 H 2.057717 1.035928 -0.826380 Methanol-30water-NPT-pos-1_05836 FINAL SINGLE POINT ENERGY -115.608455787423 Magnitude (Debye) : 1.76768 O 2.304867 1.840318 -2.697450 H 1.380156 2.090491 -2.915714 C 2.343761 0.686784 -1.801694 H 1.715226 -0.125828 -2.135781 H 3.392932 0.378532 -1.847124 H 2.067084 1.031941 -0.820327 Methanol-30water-NPT-pos-1_05837 FINAL SINGLE POINT ENERGY -115.607791851326 Magnitude (Debye) : 1.77888 O 2.302342 1.841031 -2.698316 H 1.356885 2.095521 -2.903010 C 2.342692 0.690959 -1.798885 H 1.705762 -0.118041 -2.131923 H 3.402020 0.373560 -1.829206 H 2.075574 1.026843 -0.808639 Methanol-30water-NPT-pos-1_05838 FINAL SINGLE POINT ENERGY -115.607674998776 Magnitude (Debye) : 1.77939 O 2.299242 1.841333 -2.699053 H 1.344596 2.098731 -2.886679 C 2.342432 0.696004 -1.796917 H 1.696107 -0.110821 -2.129616 H 3.405836 0.367445 -1.809147 H 2.082946 1.021159 -0.792486 Methanol-30water-NPT-pos-1_05839 FINAL SINGLE POINT ENERGY -115.608529561589 Magnitude (Debye) : 1.76973 O 2.295469 1.841235 -2.699609 H 1.345459 2.099719 -2.866719 C 2.342996 0.701781 -1.795568 H 1.687348 -0.103548 -2.128322 H 3.402626 0.361090 -1.788266 H 2.089235 1.015049 -0.774570 Methanol-30water-NPT-pos-1_05840 FINAL SINGLE POINT ENERGY -115.609725449792 Magnitude (Debye) : 1.75297 O 2.291199 1.840691 -2.699878 H 1.357213 2.099230 -2.844017 C 2.344227 0.708152 -1.794545 H 1.680508 -0.095484 -2.127424 H 3.392540 0.354996 -1.767942 H 2.094542 1.008596 -0.758182 Methanol-30water-NPT-pos-1_05841 FINAL SINGLE POINT ENERGY -115.610186206275 Magnitude (Debye) : 1.73413 O 2.286866 1.839609 -2.699732 H 1.373411 2.099171 -2.820040 C 2.345853 0.714989 -1.793566 H 1.676264 -0.086128 -2.126395 H 3.377576 0.349216 -1.749476 H 2.098842 1.002077 -0.746187 Methanol-30water-NPT-pos-1_05842 FINAL SINGLE POINT ENERGY -115.609763448408 Magnitude (Debye) : 1.71856 O 2.283067 1.837875 -2.699060 H 1.384988 2.102269 -2.796337 C 2.347541 0.722181 -1.792417 H 1.674762 -0.075466 -2.124906 H 3.361161 0.343393 -1.733976 H 2.101915 0.996091 -0.740299 Methanol-30water-NPT-pos-1_05843 FINAL SINGLE POINT ENERGY -115.609471648063 Magnitude (Debye) : 1.70976 O 2.280292 1.835428 -2.697820 H 1.384586 2.110898 -2.773851 C 2.348980 0.729626 -1.790978 H 1.675574 -0.064071 -2.122881 H 3.347274 0.336973 -1.722274 H 2.103359 0.991550 -0.740744 Methanol-30water-NPT-pos-1_05844 FINAL SINGLE POINT ENERGY -115.609527219925 Magnitude (Debye) : 1.70825 O 2.278603 1.832364 -2.696070 H 1.371843 2.125399 -2.752539 C 2.349965 0.737201 -1.789230 H 1.677826 -0.053015 -2.120470 H 3.339162 0.329614 -1.714936 H 2.102681 0.989564 -0.746246 Methanol-30water-NPT-pos-1_05845 FINAL SINGLE POINT ENERGY -115.609041514199 Magnitude (Debye) : 1.71118 O 2.277607 1.828954 -2.693938 H 1.353778 2.143674 -2.731816 C 2.350480 0.744729 -1.787234 H 1.680452 -0.043615 -2.117949 H 3.338130 0.321644 -1.712295 H 2.099429 0.991277 -0.754344 Methanol-30water-NPT-pos-1_05846 FINAL SINGLE POINT ENERGY -115.607940945359 Magnitude (Debye) : 1.71298 O 2.276775 1.825550 -2.691572 H 1.339705 2.162566 -2.711262 C 2.350687 0.751953 -1.785099 H 1.682530 -0.037045 -2.115561 H 3.343132 0.314250 -1.714449 H 2.093340 0.997627 -0.762045 Methanol-30water-NPT-pos-1_05847 FINAL SINGLE POINT ENERGY -115.607226938408 Magnitude (Debye) : 1.70771 O 2.275714 1.822464 -2.689105 H 1.336565 2.179431 -2.690871 C 2.350831 0.758563 -1.782921 H 1.683571 -0.033949 -2.113338 H 3.351427 0.309205 -1.721176 H 2.084513 1.009093 -0.766796 Methanol-30water-NPT-pos-1_05848 FINAL SINGLE POINT ENERGY -115.607586953214 Magnitude (Debye) : 1.69181 O 2.274267 1.819903 -2.686639 H 1.347102 2.192969 -2.670906 C 2.351110 0.764245 -1.780724 H 1.683641 -0.034222 -2.110990 H 3.359786 0.308314 -1.731846 H 2.073537 1.025467 -0.767436 Methanol-30water-NPT-pos-1_05849 FINAL SINGLE POINT ENERGY -115.608628855248 Magnitude (Debye) : 1.66592 O 2.272535 1.817946 -2.684259 H 1.369586 2.203591 -2.651675 C 2.351600 0.768750 -1.778434 H 1.683275 -0.037062 -2.107949 H 3.365580 0.312888 -1.745436 H 2.061519 1.045789 -0.764610 Methanol-30water-NPT-pos-1_05850 FINAL SINGLE POINT ENERGY -115.609280924304 Magnitude (Debye) : 1.63543 O 2.270858 1.816528 -2.682046 H 1.398102 2.213593 -2.633312 C 2.352236 0.771944 -1.775909 H 1.683225 -0.041263 -2.103515 H 3.367468 0.323406 -1.760625 H 2.049929 1.068485 -0.760366 Methanol-30water-NPT-pos-1_05851 FINAL SINGLE POINT ENERGY -115.609085587623 Magnitude (Debye) : 1.60893 O 2.269732 1.815465 -2.680086 H 1.423962 2.226828 -2.615604 C 2.352842 0.773830 -1.772993 H 1.684158 -0.045611 -2.097053 H 3.365679 0.339393 -1.775947 H 2.040306 1.091668 -0.757193 Methanol-30water-NPT-pos-1_05852 FINAL SINGLE POINT ENERGY -115.608863131436 Magnitude (Debye) : 1.59441 O 2.269578 1.814555 -2.678476 H 1.439545 2.247095 -2.598062 C 2.353177 0.774542 -1.769574 H 1.686437 -0.049225 -2.088163 H 3.361950 0.359487 -1.789954 H 2.033955 1.113492 -0.757074 Methanol-30water-NPT-pos-1_05853 FINAL SINGLE POINT ENERGY -115.608940399122 Magnitude (Debye) : 1.59514 O 2.270432 1.813751 -2.677288 H 1.443393 2.275397 -2.580434 C 2.352996 0.774319 -1.765614 H 1.690005 -0.051775 -2.076776 H 3.359073 0.381721 -1.801378 H 2.031731 1.132460 -0.760852 Methanol-30water-NPT-pos-1_05854 FINAL SINGLE POINT ENERGY -115.608507305843 Magnitude (Debye) : 1.60861 O 2.271892 1.813237 -2.676556 H 1.441188 2.308766 -2.563192 C 2.352138 0.773452 -1.761169 H 1.694401 -0.053532 -2.063191 H 3.359959 0.403993 -1.809228 H 2.033927 1.147638 -0.767988 Methanol-30water-NPT-pos-1_05855 FINAL SINGLE POINT ENERGY -115.607449492609 Magnitude (Debye) : 1.62858 O 2.273405 1.813311 -2.676274 H 1.441271 2.342172 -2.547373 C 2.350623 0.772221 -1.756386 H 1.698884 -0.055259 -2.048029 H 3.366388 0.424601 -1.812806 H 2.040248 1.158772 -0.776619 Methanol-30water-NPT-pos-1_05856 FINAL SINGLE POINT ENERGY -115.606637141773 Magnitude (Debye) : 1.64838 O 2.274538 1.814203 -2.676413 H 1.450089 2.371151 -2.534017 C 2.348691 0.770845 -1.751486 H 1.702641 -0.057936 -2.032111 H 3.378059 0.442565 -1.811658 H 2.049881 1.166263 -0.783919 Methanol-30water-NPT-pos-1_05857 FINAL SINGLE POINT ENERGY -115.606766695740 Magnitude (Debye) : 1.66280 O 2.275086 1.815979 -2.676933 H 1.470348 2.393230 -2.523728 C 2.346744 0.769471 -1.746722 H 1.705058 -0.062371 -2.016264 H 3.392617 0.457567 -1.805561 H 2.061693 1.170953 -0.786813 Methanol-30water-NPT-pos-1_05858 FINAL SINGLE POINT ENERGY -115.607673721120 Magnitude (Debye) : 1.66909 O 2.275085 1.818511 -2.677787 H 1.500803 2.408470 -2.516431 C 2.345213 0.768199 -1.742303 H 1.705951 -0.068815 -2.001146 H 3.406630 0.469632 -1.794569 H 2.074538 1.173720 -0.783000 Methanol-30water-NPT-pos-1_05859 FINAL SINGLE POINT ENERGY -115.608468772523 Magnitude (Debye) : 1.66756 O 2.274793 1.821470 -2.678939 H 1.536606 2.419645 -2.511259 C 2.344424 0.767120 -1.738320 H 1.705670 -0.076738 -1.987140 H 3.416849 0.478823 -1.779078 H 2.087546 1.175029 -0.771939 Methanol-30water-NPT-pos-1_05860 FINAL SINGLE POINT ENERGY -115.608528305520 Magnitude (Debye) : 1.66169 O 2.274631 1.824367 -2.680368 H 1.570449 2.431856 -2.506616 C 2.344528 0.766344 -1.734709 H 1.704973 -0.084923 -1.974376 H 3.421148 0.485086 -1.759844 H 2.100212 1.174736 -0.755192 Methanol-30water-NPT-pos-1_05861 FINAL SINGLE POINT ENERGY -115.608369851822 Magnitude (Debye) : 1.65638 O 2.275000 1.826691 -2.682051 H 1.595476 2.450466 -2.500735 C 2.345487 0.766004 -1.731282 H 1.704756 -0.091813 -1.962838 H 3.419001 0.488218 -1.737921 H 2.112250 1.172283 -0.735863 Methanol-30water-NPT-pos-1_05862 FINAL SINGLE POINT ENERGY -115.608417295411 Magnitude (Debye) : 1.65558 O 2.276039 1.828157 -2.683904 H 1.609398 2.477375 -2.492747 C 2.347125 0.766240 -1.727801 H 1.705734 -0.095970 -1.952509 H 3.411564 0.487909 -1.714571 H 2.123379 1.167136 -0.717494 Methanol-30water-NPT-pos-1_05863 FINAL SINGLE POINT ENERGY -115.607965767550 Magnitude (Debye) : 1.66111 O 2.277541 1.828848 -2.685769 H 1.615863 2.509020 -2.483338 C 2.349189 0.767190 -1.724065 H 1.708200 -0.096457 -1.943490 H 3.401406 0.483806 -1.691124 H 2.133175 1.159170 -0.703025 Methanol-30water-NPT-pos-1_05864 FINAL SINGLE POINT ENERGY -115.606769720743 Magnitude (Debye) : 1.67259 O 2.279157 1.829078 -2.687458 H 1.621274 2.538729 -2.474141 C 2.351430 0.768972 -1.719960 H 1.711915 -0.093063 -1.936048 H 3.391808 0.475639 -1.668862 H 2.141046 1.148869 -0.694131 Methanol-30water-NPT-pos-1_05865 FINAL SINGLE POINT ENERGY -115.605759136585 Magnitude (Debye) : 1.68776 O 2.280615 1.829155 -2.688812 H 1.630996 2.560428 -2.466691 C 2.353680 0.771655 -1.715476 H 1.716139 -0.086330 -1.930604 H 3.385685 0.463421 -1.648921 H 2.146275 1.137332 -0.690953 Methanol-30water-NPT-pos-1_05866 FINAL SINGLE POINT ENERGY -115.605777852822 Magnitude (Debye) : 1.70312 O 2.281815 1.829241 -2.689728 H 1.647627 2.570774 -2.461761 C 2.355914 0.775234 -1.710708 H 1.719812 -0.077371 -1.927654 H 3.384467 0.447692 -1.632270 H 2.148115 1.126147 -0.692143 Methanol-30water-NPT-pos-1_05867 FINAL SINGLE POINT ENERGY -115.606646280505 Magnitude (Debye) : 1.71492 O 2.282835 1.829304 -2.690165 H 1.670722 2.569856 -2.459133 C 2.358252 0.779605 -1.705822 H 1.721852 -0.067507 -1.927643 H 3.387587 0.429660 -1.619698 H 2.145911 1.117140 -0.695246 Methanol-30water-NPT-pos-1_05868 FINAL SINGLE POINT ENERGY -115.607439971348 Magnitude (Debye) : 1.72041 O 2.283916 1.829114 -2.690153 H 1.697003 2.561290 -2.457580 C 2.360893 0.784570 -1.701025 H 1.721512 -0.057812 -1.930808 H 3.392891 0.411096 -1.611751 H 2.139259 1.112017 -0.697451 Methanol-30water-NPT-pos-1_05869 FINAL SINGLE POINT ENERGY -115.607575653269 Magnitude (Debye) : 1.71895 O 2.285420 1.828280 -2.689785 H 1.721068 2.551655 -2.455043 C 2.364000 0.789869 -1.696496 H 1.718638 -0.048742 -1.937030 H 3.397638 0.394004 -1.608626 H 2.128181 1.111953 -0.696647 Methanol-30water-NPT-pos-1_05870 FINAL SINGLE POINT ENERGY -115.607645677306 Magnitude (Debye) : 1.71225 O 2.287710 1.826394 -2.689178 H 1.737395 2.548152 -2.449315 C 2.367600 0.795231 -1.692326 H 1.713722 -0.040035 -1.945749 H 3.399499 0.380220 -1.610085 H 2.113284 1.117257 -0.692363 Methanol-30water-NPT-pos-1_05871 FINAL SINGLE POINT ENERGY -115.608198503166 Magnitude (Debye) : 1.70355 O 2.290949 1.823309 -2.688395 H 1.743599 2.554306 -2.439402 C 2.371555 0.800430 -1.688491 H 1.707720 -0.030951 -1.956004 H 3.397235 0.371071 -1.615460 H 2.095800 1.127323 -0.685989 Methanol-30water-NPT-pos-1_05872 FINAL SINGLE POINT ENERGY -115.608360742579 Magnitude (Debye) : 1.69604 O 2.294997 1.819310 -2.687403 H 1.742189 2.567299 -2.426465 C 2.375579 0.805320 -1.684897 H 1.701741 -0.020686 -1.966589 H 3.391007 0.367150 -1.623732 H 2.077431 1.140877 -0.680122 Methanol-30water-NPT-pos-1_05873 FINAL SINGLE POINT ENERGY -115.607465746152 Magnitude (Debye) : 1.69145 O 2.299548 1.814974 -2.686121 H 1.738579 2.580347 -2.413151 C 2.379305 0.809843 -1.681444 H 1.696724 -0.008784 -1.976260 H 3.382378 0.368218 -1.633649 H 2.060039 1.156383 -0.677467 Methanol-30water-NPT-pos-1_05874 FINAL SINGLE POINT ENERGY -115.606241520688 Magnitude (Debye) : 1.68993 O 2.304312 1.810881 -2.684503 H 1.737848 2.587033 -2.402142 C 2.382352 0.814020 -1.678076 H 1.693209 0.004617 -1.983922 H 3.373988 0.373281 -1.643864 H 2.045309 1.172417 -0.679900 Methanol-30water-NPT-pos-1_05875 FINAL SINGLE POINT ENERGY -115.605809665043 Magnitude (Debye) : 1.69074 O 2.309120 1.807444 -2.682574 H 1.742937 2.583802 -2.395188 C 2.384395 0.817912 -1.674792 H 1.691251 0.018720 -1.988763 H 3.368820 0.380885 -1.653071 H 2.034461 1.187941 -0.687922 Methanol-30water-NPT-pos-1_05876 FINAL SINGLE POINT ENERGY -115.606435903917 Magnitude (Debye) : 1.69284 O 2.313939 1.804849 -2.680436 H 1.754149 2.570660 -2.392754 C 2.385255 0.821565 -1.671653 H 1.690454 0.032180 -1.990322 H 3.369148 0.389611 -1.660120 H 2.028088 1.202458 -0.700493 Methanol-30water-NPT-pos-1_05877 FINAL SINGLE POINT ENERGY -115.607265655289 Magnitude (Debye) : 1.69532 O 2.318879 1.803035 -2.678263 H 1.769156 2.551162 -2.393962 C 2.384970 0.824966 -1.668776 H 1.690138 0.043350 -1.988482 H 3.375538 0.398566 -1.664074 H 2.026101 1.216062 -0.715165 Methanol-30water-NPT-pos-1_05878 FINAL SINGLE POINT ENERGY -115.607355942629 Magnitude (Debye) : 1.69791 O 2.324171 1.801725 -2.676286 H 1.783386 2.531833 -2.396780 C 2.383800 0.828022 -1.666312 H 1.689584 0.050639 -1.983389 H 3.386526 0.407578 -1.664234 H 2.027826 1.229341 -0.728554 Methanol-30water-NPT-pos-1_05879 FINAL SINGLE POINT ENERGY -115.607040065103 Magnitude (Debye) : 1.70094 O 2.330084 1.800546 -2.674740 H 1.791516 2.520091 -2.398786 C 2.382126 0.830587 -1.664406 H 1.688308 0.052918 -1.975293 H 3.399199 0.416965 -1.660149 H 2.032288 1.243066 -0.737224 Methanol-30water-NPT-pos-1_05880 FINAL SINGLE POINT ENERGY -115.607287106478 Magnitude (Debye) : 1.70454 O 2.336747 1.799275 -2.673765 H 1.790443 2.520188 -2.398694 C 2.380316 0.832527 -1.663113 H 1.686277 0.049863 -1.964410 H 3.410289 0.427119 -1.651650 H 2.038635 1.257681 -0.738864 Methanol-30water-NPT-pos-1_05881 FINAL SINGLE POINT ENERGY -115.607742310047 Magnitude (Debye) : 1.70757 O 2.344008 1.798040 -2.673349 H 1.781662 2.530146 -2.397496 C 2.378617 0.833778 -1.662343 H 1.683975 0.042092 -1.950866 H 3.417186 0.438164 -1.638878 H 2.046476 1.272866 -0.733234 Methanol-30water-NPT-pos-1_05882 FINAL SINGLE POINT ENERGY -115.607564683098 Magnitude (Debye) : 1.70789 O 2.351519 1.797226 -2.673366 H 1.770172 2.543427 -2.397779 C 2.377125 0.834379 -1.661859 H 1.682261 0.031044 -1.934759 H 3.418547 0.449792 -1.622275 H 2.055888 1.287459 -0.722247 Methanol-30water-NPT-pos-1_05883 FINAL SINGLE POINT ENERGY -115.607029980661 Magnitude (Debye) : 1.70429 O 2.358921 1.797210 -2.673687 H 1.761346 2.553179 -2.402068 C 2.375810 0.834458 -1.661336 H 1.682083 0.018619 -1.916293 H 3.414511 0.461254 -1.602535 H 2.067076 1.299854 -0.709113 Methanol-30water-NPT-pos-1_05884 FINAL SINGLE POINT ENERGY -115.607016731711 Magnitude (Debye) : 1.69786 O 2.365977 1.798191 -2.674220 H 1.758753 2.555005 -2.411774 C 2.374570 0.834195 -1.660447 H 1.684159 0.006738 -1.895904 H 3.406587 0.471468 -1.580519 H 2.079992 1.308583 -0.697158 Methanol-30water-NPT-pos-1_05885 FINAL SINGLE POINT ENERGY -115.607865505590 Magnitude (Debye) : 1.69179 O 2.372602 1.800131 -2.674926 H 1.763365 2.547837 -2.426931 C 2.373285 0.833782 -1.658920 H 1.688723 -0.003071 -1.874317 H 3.397232 0.479204 -1.557175 H 2.094104 1.312793 -0.688881 Methanol-30water-NPT-pos-1_05886 FINAL SINGLE POINT ENERGY -115.608936395950 Magnitude (Debye) : 1.68997 O 2.378883 1.802760 -2.675809 H 1.773375 2.534001 -2.446313 C 2.371876 0.833401 -1.656581 H 1.695404 -0.009953 -1.852529 H 3.389141 0.483361 -1.533496 H 2.108388 1.312488 -0.685422 Methanol-30water-NPT-pos-1_05887 FINAL SINGLE POINT ENERGY -115.609269418238 Magnitude (Debye) : 1.69518 O 2.385061 1.805605 -2.676902 H 1.784401 2.518823 -2.467764 C 2.370373 0.833189 -1.653371 H 1.703243 -0.013857 -1.831737 H 3.384349 0.483272 -1.510530 H 2.121449 1.308576 -0.686384 Methanol-30water-NPT-pos-1_05888 FINAL SINGLE POINT ENERGY -115.608760278287 Magnitude (Debye) : 1.70746 O 2.391470 1.808090 -2.678238 H 1.790702 2.509043 -2.488887 C 2.368941 0.833226 -1.649336 H 1.710855 -0.015448 -1.813203 H 3.383511 0.478928 -1.489412 H 2.131722 1.302734 -0.689941 Methanol-30water-NPT-pos-1_05889 FINAL SINGLE POINT ENERGY -115.608213187179 Magnitude (Debye) : 1.72354 O 2.398352 1.809775 -2.679791 H 1.788120 2.509299 -2.508110 C 2.367863 0.833530 -1.644613 H 1.716733 -0.015807 -1.798107 H 3.385757 0.471014 -1.471326 H 2.137727 1.297088 -0.693302 Methanol-30water-NPT-pos-1_05890 FINAL SINGLE POINT ENERGY -115.607751447701 Magnitude (Debye) : 1.73817 O 2.405671 1.810573 -2.681445 H 1.777199 2.518700 -2.525404 C 2.367449 0.834073 -1.639382 H 1.719643 -0.015932 -1.787392 H 3.389194 0.460722 -1.457360 H 2.138376 1.293693 -0.693609 Methanol-30water-NPT-pos-1_05891 FINAL SINGLE POINT ENERGY -115.606960319300 Magnitude (Debye) : 1.74630 O 2.413138 1.810732 -2.683033 H 1.762920 2.531438 -2.541776 C 2.367938 0.834815 -1.633804 H 1.718984 -0.016231 -1.781634 H 3.391699 0.449453 -1.448303 H 2.133243 1.293891 -0.689107 Methanol-30water-NPT-pos-1_05892 FINAL SINGLE POINT ENERGY -115.606143056925 Magnitude (Debye) : 1.74503 O 2.420408 1.810589 -2.684409 H 1.751422 2.540702 -2.558213 C 2.369414 0.835734 -1.627966 H 1.714956 -0.016250 -1.780977 H 3.391621 0.438518 -1.444467 H 2.122727 1.297861 -0.680034 Methanol-30water-NPT-pos-1_05893 FINAL SINGLE POINT ENERGY -115.606034246066 Magnitude (Debye) : 1.73500 O 2.427245 1.810382 -2.685477 H 1.747195 2.541744 -2.575116 C 2.371775 0.836841 -1.621873 H 1.708449 -0.014797 -1.785139 H 3.388226 0.428895 -1.445615 H 2.107995 1.304630 -0.668584 Methanol-30water-NPT-pos-1_05894 FINAL SINGLE POINT ENERGY -115.606850355942 Magnitude (Debye) : 1.72024 O 2.433578 1.810171 -2.686180 H 1.751915 2.532987 -2.592270 C 2.374752 0.838183 -1.615504 H 1.700713 -0.010396 -1.793488 H 3.381866 0.421072 -1.450987 H 2.090721 1.312552 -0.657971 Methanol-30water-NPT-pos-1_05895 FINAL SINGLE POINT ENERGY -115.608011139862 Magnitude (Debye) : 1.70673 O 2.439514 1.809827 -2.686488 H 1.764136 2.516166 -2.609014 C 2.377961 0.839825 -1.608871 H 1.692979 -0.001825 -1.805163 H 3.373920 0.414982 -1.459398 H 2.072732 1.319930 -0.651231 Methanol-30water-NPT-pos-1_05896 FINAL SINGLE POINT ENERGY -115.608597745181 Magnitude (Debye) : 1.69993 O 2.445329 1.809048 -2.686390 H 1.779415 2.496058 -2.624473 C 2.380980 0.841846 -1.602062 H 1.686155 0.011462 -1.819193 H 3.366446 0.410089 -1.469418 H 2.055691 1.325503 -0.650319 Methanol-30water-NPT-pos-1_05897 FINAL SINGLE POINT ENERGY -115.608477893558 Magnitude (Debye) : 1.70220 O 2.451412 1.807437 -2.685877 H 1.791362 2.479319 -2.637852 C 2.383439 0.844306 -1.595257 H 1.680646 0.029126 -1.834614 H 3.361535 0.405638 -1.479573 H 2.040851 1.328727 -0.655633 Methanol-30water-NPT-pos-1_05898 FINAL SINGLE POINT ENERGY -115.608395043382 Magnitude (Debye) : 1.71197 O 2.458089 1.804688 -2.684938 H 1.794568 2.471462 -2.648737 C 2.385118 0.847225 -1.588715 H 1.676323 0.049940 -1.850547 H 3.360484 0.401030 -1.488546 H 2.028897 1.329882 -0.665900 Methanol-30water-NPT-pos-1_05899 FINAL SINGLE POINT ENERGY -115.608320426350 Magnitude (Debye) : 1.72505 O 2.465406 1.800823 -2.683564 H 1.788334 2.473205 -2.657203 C 2.385999 0.850549 -1.582762 H 1.672625 0.071992 -1.866235 H 3.363189 0.396158 -1.495300 H 2.019879 1.330024 -0.678351 Methanol-30water-NPT-pos-1_05900 FINAL SINGLE POINT ENERGY -115.607351691437 Magnitude (Debye) : 1.73642 O 2.473094 1.796220 -2.681763 H 1.777276 2.480066 -2.663585 C 2.386256 0.854154 -1.577761 H 1.668791 0.093056 -1.881025 H 3.368144 0.391471 -1.499091 H 2.013306 1.330736 -0.689299 Methanol-30water-NPT-pos-1_05901 FINAL SINGLE POINT ENERGY -115.605699274705 Magnitude (Debye) : 1.74137 O 2.480782 1.791396 -2.679582 H 1.768046 2.485744 -2.668198 C 2.386164 0.857870 -1.574042 H 1.664170 0.111078 -1.894277 H 3.373063 0.387752 -1.499431 H 2.008476 1.333607 -0.695202 Methanol-30water-NPT-pos-1_05902 FINAL SINGLE POINT ENERGY -115.604692919808 Magnitude (Debye) : 1.73672 O 2.488191 1.786790 -2.677096 H 1.765949 2.485393 -2.671273 C 2.385955 0.861539 -1.571807 H 1.658509 0.124621 -1.905247 H 3.375717 0.385745 -1.496037 H 2.004972 1.339532 -0.694012 Methanol-30water-NPT-pos-1_05903 FINAL SINGLE POINT ENERGY -115.605129613555 Magnitude (Debye) : 1.72172 O 2.495216 1.782666 -2.674385 H 1.773412 2.476978 -2.672999 C 2.385714 0.865062 -1.571054 H 1.652096 0.133120 -1.913033 H 3.374610 0.385850 -1.488806 H 2.003042 1.348220 -0.686077 Methanol-30water-NPT-pos-1_05904 FINAL SINGLE POINT ENERGY -115.606555258754 Magnitude (Debye) : 1.69838 O 2.501931 1.779076 -2.671521 H 1.789612 2.461514 -2.673588 C 2.385348 0.868403 -1.571576 H 1.645680 0.136859 -1.916651 H 3.369333 0.387963 -1.477792 H 2.003513 1.358307 -0.673957 Methanol-30water-NPT-pos-1_05905 FINAL SINGLE POINT ENERGY -115.607836214726 Magnitude (Debye) : 1.67149 O 2.508578 1.775867 -2.668554 H 1.810565 2.442927 -2.673326 C 2.384636 0.871564 -1.573034 H 1.640207 0.136709 -1.915238 H 3.360595 0.391459 -1.463194 H 2.007315 1.367974 -0.661283 Methanol-30water-NPT-pos-1_05906 FINAL SINGLE POINT ENERGY -115.608442823301 Magnitude (Debye) : 1.64772 O 2.515516 1.772722 -2.665514 H 1.829954 2.427283 -2.672593 C 2.383319 0.874546 -1.575045 H 1.636499 0.133775 -1.908272 H 3.349988 0.395324 -1.445342 H 2.014977 1.375652 -0.651464 Methanol-30water-NPT-pos-1_05907 FINAL SINGLE POINT ENERGY -115.609007788028 Magnitude (Debye) : 1.63353 O 2.523075 1.769317 -2.662426 H 1.841642 2.420430 -2.671823 C 2.381195 0.877328 -1.577245 H 1.634994 0.129082 -1.895733 H 3.339471 0.398425 -1.424713 H 2.026346 1.380484 -0.646784 Methanol-30water-NPT-pos-1_05908 FINAL SINGLE POINT ENERGY -115.609892300765 Magnitude (Debye) : 1.63241 O 2.531335 1.765549 -2.659327 H 1.843496 2.424401 -2.671396 C 2.378194 0.879851 -1.579332 H 1.635602 0.123353 -1.878162 H 3.330700 0.399871 -1.401996 H 2.040541 1.382530 -0.647960 Methanol-30water-NPT-pos-1_05909 FINAL SINGLE POINT ENERGY -115.610139345090 Magnitude (Debye) : 1.64302 O 2.540039 1.761639 -2.656280 H 1.838973 2.435878 -2.671534 C 2.374434 0.882003 -1.581086 H 1.637719 0.116928 -1.856613 H 3.324438 0.399321 -1.378170 H 2.056057 1.382767 -0.654048 Methanol-30water-NPT-pos-1_05910 FINAL SINGLE POINT ENERGY -115.609153014964 Magnitude (Debye) : 1.65927 O 2.548768 1.757979 -2.653374 H 1.834475 2.448676 -2.672312 C 2.370213 0.883630 -1.582371 H 1.640366 0.109832 -1.832519 H 3.320378 0.397074 -1.354523 H 2.070992 1.382926 -0.662680 Methanol-30water-NPT-pos-1_05911 FINAL SINGLE POINT ENERGY -115.607700513803 Magnitude (Debye) : 1.67295 O 2.557158 1.754911 -2.650712 H 1.835711 2.457194 -2.673726 C 2.365934 0.884555 -1.583113 H 1.642450 0.101967 -1.807490 H 3.317430 0.393903 -1.332529 H 2.083373 1.385096 -0.670710 Methanol-30water-NPT-pos-1_05912 FINAL SINGLE POINT ENERGY -115.607006149372 Magnitude (Debye) : 1.67722 O 2.565009 1.752613 -2.648388 H 1.845794 2.458239 -2.675746 C 2.361993 0.884623 -1.583249 H 1.643054 0.093398 -1.783103 H 3.314277 0.390736 -1.313613 H 2.091570 1.391088 -0.675324 Methanol-30water-NPT-pos-1_05913 FINAL SINGLE POINT ENERGY -115.607473397534 Magnitude (Debye) : 1.66928 O 2.572303 1.751063 -2.646468 H 1.864740 2.451519 -2.678358 C 2.358668 0.883756 -1.582650 H 1.641671 0.084590 -1.760723 H 3.309882 0.388360 -1.298884 H 2.094670 1.401707 -0.675253 Methanol-30water-NPT-pos-1_05914 FINAL SINGLE POINT ENERGY -115.608355589710 Magnitude (Debye) : 1.65169 O 2.579187 1.750031 -2.644967 H 1.889498 2.439669 -2.681622 C 2.356060 0.881983 -1.581094 H 1.638277 0.076468 -1.741414 H 3.303819 0.387210 -1.288923 H 2.092618 1.416343 -0.671380 Methanol-30water-NPT-pos-1_05915 FINAL SINGLE POINT ENERGY -115.608655939897 Magnitude (Debye) : 1.63201 O 2.585941 1.749109 -2.643844 H 1.914434 2.427850 -2.685717 C 2.354094 0.879445 -1.578310 H 1.633222 0.070250 -1.725931 H 3.296418 0.387257 -1.283680 H 2.086070 1.433162 -0.666250 Methanol-30water-NPT-pos-1_05916 FINAL SINGLE POINT ENERGY -115.608475786960 Magnitude (Debye) : 1.61967 O 2.592883 1.747819 -2.643013 H 1.933057 2.422134 -2.690906 C 2.352567 0.876368 -1.574074 H 1.627029 0.067116 -1.714762 H 3.288731 0.387998 -1.282492 H 2.076076 1.449750 -0.662884 Methanol-30water-NPT-pos-1_05917 FINAL SINGLE POINT ENERGY -115.608573242009 Magnitude (Debye) : 1.62142 O 2.600179 1.745828 -2.642382 H 1.941363 2.426154 -2.697341 C 2.351223 0.873031 -1.568292 H 1.620178 0.067867 -1.708178 H 3.282316 0.388572 -1.284218 H 2.063789 1.463818 -0.663654 Methanol-30water-NPT-pos-1_05918 FINAL SINGLE POINT ENERGY -115.608759730059 Magnitude (Debye) : 1.63858 O 2.607693 1.743147 -2.641882 H 1.940543 2.438264 -2.704779 C 2.349835 0.869730 -1.561044 H 1.612978 0.072709 -1.706274 H 3.278760 0.388006 -1.287493 H 2.050247 1.473732 -0.669604 Methanol-30water-NPT-pos-1_05919 FINAL SINGLE POINT ENERGY -115.608370770001 Magnitude (Debye) : 1.66735 O 2.615070 1.740065 -2.641488 H 1.935850 2.452597 -2.712567 C 2.348280 0.866723 -1.552575 H 1.605529 0.081196 -1.709001 H 3.279033 0.385576 -1.291027 H 2.036223 1.478814 -0.680225 Methanol-30water-NPT-pos-1_05920 FINAL SINGLE POINT ENERGY -115.607601590957 Magnitude (Debye) : 1.70102 O 2.621948 1.736935 -2.641194 H 1.933114 2.462680 -2.719906 C 2.346587 0.864175 -1.543264 H 1.597798 0.092354 -1.716174 H 3.282936 0.381096 -1.293831 H 2.022121 1.479477 -0.693533 Methanol-30water-NPT-pos-1_05921 FINAL SINGLE POINT ENERGY -115.607149984736 Magnitude (Debye) : 1.73259 O 2.628102 1.734000 -2.640995 H 1.936277 2.464060 -2.726124 C 2.344931 0.862124 -1.533582 H 1.589759 0.104932 -1.727464 H 3.288990 0.375004 -1.295289 H 2.007941 1.477135 -0.706428 Methanol-30water-NPT-pos-1_05922 FINAL SINGLE POINT ENERGY -115.607374338405 Magnitude (Debye) : 1.75691 O 2.633481 1.731340 -2.640861 H 1.946522 2.455258 -2.730816 C 2.343559 0.860485 -1.524027 H 1.581585 0.117729 -1.742354 H 3.294875 0.368166 -1.295054 H 1.993377 1.473798 -0.715424 Methanol-30water-NPT-pos-1_05923 FINAL SINGLE POINT ENERGY -115.608041564574 Magnitude (Debye) : 1.77192 O 2.638206 1.728847 -2.640722 H 1.962117 2.437945 -2.733949 C 2.342671 0.859122 -1.515044 H 1.573769 0.129865 -1.760066 H 3.298198 0.361521 -1.292892 H 1.978138 1.471292 -0.717723 Methanol-30water-NPT-pos-1_05924 FINAL SINGLE POINT ENERGY -115.608421506493 Magnitude (Debye) : 1.77885 O 2.642548 1.726239 -2.640458 H 1.978589 2.416724 -2.735922 C 2.342320 0.857929 -1.506935 H 1.567120 0.140896 -1.779520 H 3.297198 0.355750 -1.288551 H 1.962376 1.470389 -0.712296 Methanol-30water-NPT-pos-1_05925 FINAL SINGLE POINT ENERGY -115.608229582278 Magnitude (Debye) : 1.78117 O 2.646867 1.723119 -2.639909 H 1.989754 2.397997 -2.737502 C 2.342366 0.856902 -1.499829 H 1.562581 0.150727 -1.799381 H 3.291219 0.351062 -1.281712 H 1.946948 1.470413 -0.700302 Methanol-30water-NPT-pos-1_05926 FINAL SINGLE POINT ENERGY -115.608010703505 Magnitude (Debye) : 1.78281 O 2.651462 1.719169 -2.638916 H 1.990421 2.387072 -2.739461 C 2.342518 0.856140 -1.493715 H 1.560966 0.159395 -1.818196 H 3.280857 0.347136 -1.272015 H 1.933249 1.469645 -0.684519 Methanol-30water-NPT-pos-1_05927 FINAL SINGLE POINT ENERGY -115.607903750064 Magnitude (Debye) : 1.78686 O 2.656374 1.714369 -2.637377 H 1.979869 2.384633 -2.742004 C 2.342425 0.855800 -1.488533 H 1.562685 0.166824 -1.834606 H 3.267790 0.343219 -1.259123 H 1.922737 1.466201 -0.668223 Methanol-30water-NPT-pos-1_05928 FINAL SINGLE POINT ENERGY -115.607321533828 Magnitude (Debye) : 1.79491 O 2.661348 1.709036 -2.635270 H 1.962510 2.386290 -2.744602 C 2.341790 0.856034 -1.484228 H 1.567572 0.172668 -1.847540 H 3.254242 0.338403 -1.242840 H 1.916449 1.458807 -0.654190 Methanol-30water-NPT-pos-1_05929 FINAL SINGLE POINT ENERGY -115.606366224332 Magnitude (Debye) : 1.80652 O 2.666021 1.703616 -2.632622 H 1.944923 2.385811 -2.746418 C 2.340462 0.856924 -1.480779 H 1.574865 0.176277 -1.856352 H 3.242206 0.332028 -1.223267 H 1.914701 1.447235 -0.644101 Methanol-30water-NPT-pos-1_05930 FINAL SINGLE POINT ENERGY -115.605894048846 Magnitude (Debye) : 1.81939 O 2.670109 1.698481 -2.629484 H 1.932651 2.378336 -2.746789 C 2.338499 0.858420 -1.478191 H 1.583356 0.176794 -1.860855 H 3.232712 0.324078 -1.200973 H 1.916985 1.432410 -0.638300 Methanol-30water-NPT-pos-1_05931 FINAL SINGLE POINT ENERGY -115.606371381848 Magnitude (Debye) : 1.83001 O 2.673494 1.693840 -2.625903 H 1.928629 2.361748 -2.745462 C 2.336152 0.860322 -1.476486 H 1.591693 0.173379 -1.861232 H 3.225541 0.315337 -1.177075 H 1.922014 1.416287 -0.635812 Methanol-30water-NPT-pos-1_05932 FINAL SINGLE POINT ENERGY -115.607434213520 Magnitude (Debye) : 1.83463 O 2.676231 1.689714 -2.621907 H 1.932699 2.336893 -2.742671 C 2.333776 0.862295 -1.475682 H 1.598748 0.165522 -1.857863 H 3.219560 0.307186 -1.153125 H 1.927953 1.401467 -0.634674 Methanol-30water-NPT-pos-1_05933 FINAL SINGLE POINT ENERGY -115.608275323322 Magnitude (Debye) : 1.83074 O 2.678540 1.685931 -2.617487 H 1.941514 2.307414 -2.739179 C 2.331702 0.863926 -1.475759 H 1.603933 0.153334 -1.851129 H 3.213406 0.301144 -1.130816 H 1.932828 1.390565 -0.632663 Methanol-30water-NPT-pos-1_05934 FINAL SINGLE POINT ENERGY -115.608482254230 Magnitude (Debye) : 1.81837 O 2.680764 1.682165 -2.612594 H 1.949069 2.279030 -2.736229 C 2.330118 0.864826 -1.476609 H 1.607296 0.137681 -1.841309 H 3.206136 0.298423 -1.111640 H 1.935088 1.385430 -0.628358 Methanol-30water-NPT-pos-1_05935 FINAL SINGLE POINT ENERGY -115.608609897772 Magnitude (Debye) : 1.80029 O 2.683259 1.678071 -2.607176 H 1.948885 2.257534 -2.735217 C 2.329026 0.864716 -1.477997 H 1.609394 0.120067 -1.828622 H 3.197638 0.299623 -1.096601 H 1.934057 1.386557 -0.622003 Methanol-30water-NPT-pos-1_05936 FINAL SINGLE POINT ENERGY -115.609090539927 Magnitude (Debye) : 1.78080 O 2.686164 1.673493 -2.601230 H 1.937973 2.245595 -2.736997 C 2.328266 0.863484 -1.479576 H 1.610993 0.102299 -1.813363 H 3.188753 0.304627 -1.086056 H 1.930001 1.393046 -0.615550 Methanol-30water-NPT-pos-1_05937 FINAL SINGLE POINT ENERGY -115.609189110923 Magnitude (Debye) : 1.76385 O 2.689265 1.668578 -2.594853 H 1.919358 2.241083 -2.741332 C 2.327588 0.861178 -1.480967 H 1.612745 0.086067 -1.796043 H 3.181148 0.312657 -1.079675 H 1.923798 1.403086 -0.611818 Methanol-30water-NPT-pos-1_05938 FINAL SINGLE POINT ENERGY -115.608448131522 Magnitude (Debye) : 1.75175 O 2.692122 1.663656 -2.588221 H 1.900025 2.239011 -2.747134 C 2.326738 0.857962 -1.481842 H 1.614971 0.072581 -1.777452 H 3.176942 0.322496 -1.076566 H 1.916486 1.414609 -0.613379 Methanol-30water-NPT-pos-1_05939 FINAL SINGLE POINT ENERGY -115.607663091130 Magnitude (Debye) : 1.74493 O 2.694328 1.659052 -2.581552 H 1.886871 2.234664 -2.753143 C 2.325549 0.854058 -1.481970 H 1.617575 0.062336 -1.758635 H 3.178084 0.332863 -1.075552 H 1.908910 1.425835 -0.621736 Methanol-30water-NPT-pos-1_05940 FINAL SINGLE POINT ENERGY -115.607859176474 Magnitude (Debye) : 1.74218 O 2.695654 1.654966 -2.575060 H 1.884170 2.225335 -2.758432 C 2.323994 0.849672 -1.481218 H 1.620104 0.055059 -1.740790 H 3.185602 0.342855 -1.075564 H 1.901534 1.435582 -0.636944 Methanol-30water-NPT-pos-1_05941 FINAL SINGLE POINT ENERGY -115.609056560748 Magnitude (Debye) : 1.74115 O 2.696090 1.651441 -2.568924 H 1.892717 2.210763 -2.762650 C 2.322217 0.844948 -1.479531 H 1.621917 0.049835 -1.725124 H 3.199026 0.352239 -1.075958 H 1.894351 1.443428 -0.657571 Methanol-30water-NPT-pos-1_05942 FINAL SINGLE POINT ENERGY -115.610228026363 Magnitude (Debye) : 1.73917 O 2.695831 1.648352 -2.563259 H 1.909689 2.193105 -2.766174 C 2.320489 0.839937 -1.476913 H 1.622436 0.045415 -1.712684 H 3.216350 0.361397 -1.076557 H 1.886896 1.449689 -0.680939 Methanol-30water-NPT-pos-1_05943 FINAL SINGLE POINT ENERGY -115.610336408318 Magnitude (Debye) : 1.73451 O 2.695254 1.645420 -2.558089 H 1.929016 2.176611 -2.770180 C 2.319121 0.834615 -1.473426 H 1.621424 0.040630 -1.704207 H 3.234599 0.370967 -1.077431 H 1.878365 1.455209 -0.703649 Methanol-30water-NPT-pos-1_05944 FINAL SINGLE POINT ENERGY -115.609685045028 Magnitude (Debye) : 1.72711 O 2.694816 1.642288 -2.553376 H 1.943123 2.166424 -2.776353 C 2.318364 0.828935 -1.469172 H 1.619186 0.034774 -1.700017 H 3.250702 0.381416 -1.078586 H 1.867922 1.460874 -0.722398 Methanol-30water-NPT-pos-1_05945 FINAL SINGLE POINT ENERGY -115.609337627356 Magnitude (Debye) : 1.71804 O 2.694835 1.638695 -2.549082 H 1.946797 2.165936 -2.785866 C 2.318323 0.822904 -1.464271 H 1.616608 0.027797 -1.700003 H 3.262295 0.392756 -1.079729 H 1.855139 1.466953 -0.734894 Methanol-30water-NPT-pos-1_05946 FINAL SINGLE POINT ENERGY -115.609171590137 Magnitude (Debye) : 1.70845 O 2.695267 1.634646 -2.545251 H 1.940804 2.174264 -2.798119 C 2.318912 0.816636 -1.458831 H 1.614964 0.020210 -1.703667 H 3.268238 0.404454 -1.080185 H 1.840343 1.472632 -0.740433 Methanol-30water-NPT-pos-1_05947 FINAL SINGLE POINT ENERGY -115.608314740351 Magnitude (Debye) : 1.69929 O 2.695767 1.630386 -2.542016 H 1.931050 2.186769 -2.810723 C 2.319871 0.810366 -1.452953 H 1.615596 0.012793 -1.710251 H 3.268811 0.415490 -1.078931 H 1.824622 1.476102 -0.739822 Methanol-30water-NPT-pos-1_05948 FINAL SINGLE POINT ENERGY -115.606996105312 Magnitude (Debye) : 1.69186 O 2.695950 1.626218 -2.539524 H 1.924403 2.197992 -2.820788 C 2.320849 0.804402 -1.446759 H 1.619571 0.006225 -1.718889 H 3.265572 0.424548 -1.074732 H 1.809466 1.475195 -0.734755 Methanol-30water-NPT-pos-1_05949 FINAL SINGLE POINT ENERGY -115.606374122864 Magnitude (Debye) : 1.68783 O 2.695579 1.622366 -2.537863 H 1.925556 2.203989 -2.826098 C 2.321503 0.799053 -1.440402 H 1.627435 0.000796 -1.728765 H 3.260823 0.430305 -1.066391 H 1.796276 1.468145 -0.727091 Methanol-30water-NPT-pos-1_05950 FINAL SINGLE POINT ENERGY -115.607117805835 Magnitude (Debye) : 1.68859 O 2.694621 1.618908 -2.537025 H 1.935947 2.203230 -2.825638 C 2.321600 0.794556 -1.434055 H 1.639104 -0.003745 -1.739212 H 3.256716 0.431817 -1.053106 H 1.785970 1.454146 -0.718324 Methanol-30water-NPT-pos-1_05951 FINAL SINGLE POINT ENERGY -115.608721332672 Magnitude (Debye) : 1.69473 O 2.693232 1.615754 -2.536889 H 1.953636 2.196823 -2.819739 C 2.321093 0.791021 -1.427876 H 1.653922 -0.008158 -1.749762 H 3.254314 0.428853 -1.034822 H 1.778744 1.433571 -0.709286 Methanol-30water-NPT-pos-1_05952 FINAL SINGLE POINT ENERGY -115.609872989058 Magnitude (Debye) : 1.70581 O 2.691732 1.612640 -2.537216 H 1.973582 2.188434 -2.810043 C 2.320130 0.788398 -1.421988 H 1.670855 -0.013521 -1.760121 H 3.253146 0.422027 -1.012410 H 1.773995 1.407930 -0.700047 Methanol-30water-NPT-pos-1_05953 FINAL SINGLE POINT ENERGY -115.609959698984 Magnitude (Debye) : 1.72022 O 2.690540 1.609184 -2.537692 H 1.988834 2.183490 -2.799055 C 2.319011 0.786499 -1.416491 H 1.688796 -0.020895 -1.770076 H 3.251559 0.412628 -0.987511 H 1.770420 1.379596 -0.690018 Methanol-30water-NPT-pos-1_05954 FINAL SINGLE POINT ENERGY -115.609722364641 Magnitude (Debye) : 1.73533 O 2.689993 1.605056 -2.538026 H 1.993612 2.186761 -2.788895 C 2.318072 0.785037 -1.411478 H 1.706860 -0.030941 -1.779367 H 3.247609 0.402269 -0.962140 H 1.766332 1.351284 -0.678303 Methanol-30water-NPT-pos-1_05955 FINAL SINGLE POINT ENERGY -115.609551535529 Magnitude (Debye) : 1.74840 O 2.690117 1.600185 -2.538060 H 1.987205 2.199028 -2.779805 C 2.317567 0.783704 -1.407034 H 1.724549 -0.043654 -1.787570 H 3.239932 0.392505 -0.938216 H 1.760191 1.325381 -0.664338 Methanol-30water-NPT-pos-1_05956 FINAL SINGLE POINT ENERGY -115.608762007904 Magnitude (Debye) : 1.75742 O 2.690592 1.594820 -2.537780 H 1.974566 2.216319 -2.770075 C 2.317591 0.782236 -1.403214 H 1.741726 -0.058329 -1.794092 H 3.228271 0.384559 -0.917182 H 1.751177 1.303355 -0.648576 Methanol-30water-NPT-pos-1_05957 FINAL SINGLE POINT ENERGY -115.607243280089 Magnitude (Debye) : 1.76161 O 2.690979 1.589352 -2.537237 H 1.962817 2.232698 -2.757523 C 2.318062 0.780464 -1.400018 H 1.758429 -0.073788 -1.798276 H 3.213623 0.379172 -0.899776 H 1.739480 1.285581 -0.632786 Methanol-30water-NPT-pos-1_05958 FINAL SINGLE POINT ENERGY -115.605880089026 Magnitude (Debye) : 1.76186 O 2.690939 1.584119 -2.536472 H 1.957703 2.243316 -2.740759 C 2.318770 0.778317 -1.397409 H 1.774663 -0.088751 -1.799585 H 3.198089 0.376571 -0.885962 H 1.726118 1.271645 -0.619680 Methanol-30water-NPT-pos-1_05959 FINAL SINGLE POINT ENERGY -115.605513292900 Magnitude (Debye) : 1.76063 O 2.690317 1.579304 -2.535482 H 1.962049 2.245858 -2.719545 C 2.319448 0.775797 -1.395337 H 1.790248 -0.102200 -1.797757 H 3.184428 0.376562 -0.875038 H 1.712438 1.260854 -0.612114 Methanol-30water-NPT-pos-1_05960 FINAL SINGLE POINT ENERGY -115.606187556794 Magnitude (Debye) : 1.76119 O 2.689145 1.574900 -2.534219 H 1.975417 2.240944 -2.694663 C 2.319856 0.772938 -1.393758 H 1.804781 -0.113635 -1.792894 H 3.175370 0.378766 -0.865944 H 1.699595 1.252659 -0.612272 Methanol-30water-NPT-pos-1_05961 FINAL SINGLE POINT ENERGY -115.607156980857 Magnitude (Debye) : 1.76629 O 2.687628 1.570699 -2.532594 H 1.994200 2.232160 -2.667652 C 2.319854 0.769765 -1.392628 H 1.817701 -0.123167 -1.785446 H 3.172801 0.382932 -0.857705 H 1.688214 1.246869 -0.621146 Methanol-30water-NPT-pos-1_05962 FINAL SINGLE POINT ENERGY -115.607752887068 Magnitude (Debye) : 1.77706 O 2.686099 1.566330 -2.530507 H 2.012381 2.225507 -2.640382 C 2.319464 0.766269 -1.391898 H 1.828419 -0.131459 -1.776130 H 3.177117 0.389186 -0.849855 H 1.678227 1.243712 -0.638323 Methanol-30water-NPT-pos-1_05963 FINAL SINGLE POINT ENERGY -115.608254213007 Magnitude (Debye) : 1.79234 O 2.684891 1.561406 -2.527909 H 2.023928 2.227242 -2.614371 C 2.318874 0.762399 -1.391520 H 1.836494 -0.139514 -1.765792 H 3.187086 0.398044 -0.842575 H 1.668889 1.243767 -0.662079 Methanol-30water-NPT-pos-1_05964 FINAL SINGLE POINT ENERGY -115.608930662835 Magnitude (Debye) : 1.80893 O 2.684109 1.555768 -2.524833 H 2.026605 2.240063 -2.590157 C 2.318382 0.758086 -1.391459 H 1.841782 -0.148342 -1.755224 H 3.200287 0.410173 -0.836478 H 1.658985 1.247775 -0.689772 Methanol-30water-NPT-pos-1_05965 FINAL SINGLE POINT ENERGY -115.609028625904 Magnitude (Debye) : 1.82231 O 2.683532 1.549619 -2.521398 H 2.023734 2.260948 -2.567428 C 2.318288 0.753272 -1.391694 H 1.844544 -0.158606 -1.745006 H 3.213875 0.426048 -0.832198 H 1.647289 1.256264 -0.718547 Methanol-30water-NPT-pos-1_05966 FINAL SINGLE POINT ENERGY -115.608157554147 Magnitude (Debye) : 1.82774 O 2.682775 1.543393 -2.517761 H 2.021629 2.283379 -2.545750 C 2.318784 0.747960 -1.392194 H 1.845463 -0.170369 -1.735422 H 3.225335 0.445685 -0.830002 H 1.633203 1.269065 -0.746165 Methanol-30water-NPT-pos-1_05967 FINAL SINGLE POINT ENERGY -115.607023577917 Magnitude (Debye) : 1.82227 O 2.681530 1.537508 -2.514090 H 2.025896 2.301126 -2.525018 C 2.319880 0.742244 -1.392894 H 1.845552 -0.183077 -1.726479 H 3.233007 0.468545 -0.829577 H 1.617241 1.284945 -0.771522 Methanol-30water-NPT-pos-1_05968 FINAL SINGLE POINT ENERGY -115.606411729868 Magnitude (Debye) : 1.80621 O 2.679664 1.532230 -2.510554 H 2.039547 2.310477 -2.505448 C 2.321396 0.736310 -1.393703 H 1.845975 -0.195768 -1.718010 H 3.236327 0.493581 -0.829977 H 1.600977 1.301661 -0.794558 Methanol-30water-NPT-pos-1_05969 FINAL SINGLE POINT ENERGY -115.606421535454 Magnitude (Debye) : 1.78322 O 2.677228 1.527614 -2.507316 H 2.062619 2.310962 -2.487376 C 2.323011 0.730404 -1.394517 H 1.847833 -0.207426 -1.709818 H 3.235799 0.519399 -0.829729 H 1.586451 1.316456 -0.815695 Methanol-30water-NPT-pos-1_05970 FINAL SINGLE POINT ENERGY -115.606471061454 Magnitude (Debye) : 1.75941 O 2.674433 1.523486 -2.504527 H 2.092362 2.305508 -2.471041 C 2.324358 0.724783 -1.395243 H 1.851980 -0.217330 -1.701797 H 3.232692 0.544495 -0.827085 H 1.575412 1.326743 -0.835240 Methanol-30water-NPT-pos-1_05971 FINAL SINGLE POINT ENERGY -115.606027243663 Magnitude (Debye) : 1.74172 O 2.671606 1.519468 -2.502335 H 2.123880 2.300113 -2.456407 C 2.325129 0.719667 -1.395805 H 1.858912 -0.225314 -1.694019 H 3.228502 0.567499 -0.820417 H 1.568754 1.330660 -0.853043 Methanol-30water-NPT-pos-1_05972 FINAL SINGLE POINT ENERGY -115.605464493417 Magnitude (Debye) : 1.73537 O 2.669102 1.515093 -2.500880 H 2.151804 2.302058 -2.443084 C 2.325170 0.715217 -1.396128 H 1.868745 -0.231856 -1.686754 H 3.224289 0.587381 -0.808694 H 1.566237 1.327406 -0.868411 Methanol-30water-NPT-pos-1_05973 FINAL SINGLE POINT ENERGY -115.605472701931 Magnitude (Debye) : 1.74153 O 2.667125 1.510064 -2.500279 H 2.173151 2.315895 -2.430525 C 2.324525 0.711524 -1.396132 H 1.881278 -0.237979 -1.680426 H 3.220196 0.603522 -0.791844 H 1.566465 1.317331 -0.880181 Methanol-30water-NPT-pos-1_05974 FINAL SINGLE POINT ENERGY -115.605571585607 Magnitude (Debye) : 1.75642 O 2.665616 1.504482 -2.500591 H 2.189216 2.339840 -2.418434 C 2.323428 0.708598 -1.395736 H 1.896143 -0.244949 -1.675517 H 3.215448 0.615683 -0.770814 H 1.567076 1.301810 -0.886944 Methanol-30water-NPT-pos-1_05975 FINAL SINGLE POINT ENERGY -115.605092642670 Magnitude (Debye) : 1.77282 O 2.664336 1.498775 -2.501806 H 2.204150 2.366905 -2.406955 C 2.322219 0.706383 -1.394875 H 1.913003 -0.253824 -1.672435 H 3.208804 0.623919 -0.747296 H 1.565257 1.282837 -0.887419 Methanol-30water-NPT-pos-1_05976 FINAL SINGLE POINT ENERGY -115.604583456474 Magnitude (Debye) : 1.78343 O 2.663059 1.493427 -2.503861 H 2.222026 2.389292 -2.396462 C 2.321220 0.704776 -1.393507 H 1.931699 -0.265001 -1.671388 H 3.199177 0.628510 -0.723263 H 1.558578 1.262345 -0.881008 Methanol-30water-NPT-pos-1_05977 FINAL SINGLE POINT ENERGY -115.605031011483 Magnitude (Debye) : 1.78400 O 2.661653 1.488769 -2.506653 H 2.245189 2.401644 -2.387264 C 2.320615 0.703658 -1.391601 H 1.952267 -0.277980 -1.672311 H 3.186096 0.629936 -0.700522 H 1.545926 1.241485 -0.868351 Methanol-30water-NPT-pos-1_05978 FINAL SINGLE POINT ENERGY -115.606578345518 Magnitude (Debye) : 1.77479 O 2.660088 1.484896 -2.510055 H 2.273978 2.402182 -2.379438 C 2.320375 0.702923 -1.389119 H 1.974826 -0.291478 -1.674884 H 3.169912 0.628849 -0.680386 H 1.527998 1.220327 -0.851551 Methanol-30water-NPT-pos-1_05979 FINAL SINGLE POINT ENERGY -115.608347065030 Magnitude (Debye) : 1.76026 O 2.658408 1.481657 -2.513916 H 2.307031 2.392876 -2.372722 C 2.320285 0.702474 -1.386021 H 1.999395 -0.303844 -1.678638 H 3.151791 0.626042 -0.663491 H 1.506970 1.198195 -0.833818 Methanol-30water-NPT-pos-1_05980 FINAL SINGLE POINT ENERGY -115.609294445027 Magnitude (Debye) : 1.74744 O 2.656709 1.478672 -2.518091 H 2.341757 2.379212 -2.366452 C 2.320035 0.702206 -1.382302 H 2.025745 -0.313588 -1.683080 H 3.133528 0.622410 -0.649759 H 1.485596 1.174322 -0.818681 Methanol-30water-NPT-pos-1_05981 FINAL SINGLE POINT ENERGY -115.609286220696 Magnitude (Debye) : 1.74287 O 2.655100 1.475417 -2.522452 H 2.375159 2.368966 -2.359588 C 2.319327 0.702009 -1.378025 H 2.053361 -0.319820 -1.687815 H 3.117234 0.618897 -0.638532 H 1.466282 1.148385 -0.809199 Methanol-30water-NPT-pos-1_05982 FINAL SINGLE POINT ENERGY -115.609181108185 Magnitude (Debye) : 1.74935 O 2.653640 1.471444 -2.526878 H 2.405129 2.368866 -2.351099 C 2.317963 0.701768 -1.373332 H 2.081493 -0.322487 -1.692599 H 3.104868 0.616455 -0.628880 H 1.450465 1.120722 -0.807404 Methanol-30water-NPT-pos-1_05983 FINAL SINGLE POINT ENERGY -115.609346318523 Magnitude (Debye) : 1.76479 O 2.652275 1.466655 -2.531216 H 2.431516 2.380244 -2.340755 C 2.315916 0.701384 -1.368421 H 2.109285 -0.322386 -1.697348 H 3.097725 0.616011 -0.620029 H 1.438296 1.092317 -0.814021 Methanol-30water-NPT-pos-1_05984 FINAL SINGLE POINT ENERGY -115.609063559266 Magnitude (Debye) : 1.78348 O 2.650874 1.461372 -2.535270 H 2.455778 2.397987 -2.329537 C 2.313358 0.700770 -1.363532 H 2.135942 -0.320953 -1.702089 H 3.096051 0.618439 -0.611721 H 1.428568 1.064653 -0.828424 Methanol-30water-NPT-pos-1_05985 FINAL SINGLE POINT ENERGY -115.608062365259 Magnitude (Debye) : 1.79889 O 2.649318 1.456115 -2.538839 H 2.479582 2.414130 -2.319129 C 2.310653 0.699845 -1.358921 H 2.160877 -0.319867 -1.706849 H 3.098946 0.624506 -0.604329 H 1.418912 1.039483 -0.848837 Methanol-30water-NPT-pos-1_05986 FINAL SINGLE POINT ENERGY -115.607151774706 Magnitude (Debye) : 1.80641 O 2.647557 1.451332 -2.541771 H 2.503855 2.421976 -2.311083 C 2.308266 0.698534 -1.354848 H 2.183780 -0.320570 -1.711517 H 3.104616 0.634795 -0.598648 H 1.406434 1.018462 -0.872852 Methanol-30water-NPT-pos-1_05987 FINAL SINGLE POINT ENERGY -115.607247289422 Magnitude (Debye) : 1.80465 O 2.645601 1.447262 -2.543982 H 2.528646 2.418136 -2.306304 C 2.306611 0.696769 -1.351534 H 2.204598 -0.323843 -1.715713 H 3.110845 0.649626 -0.595496 H 1.388886 1.002677 -0.898243 Methanol-30water-NPT-pos-1_05988 FINAL SINGLE POINT ENERGY -115.608339539159 Magnitude (Debye) : 1.79501 O 2.643486 1.443887 -2.545456 H 2.553407 2.403059 -2.304834 C 2.305889 0.694514 -1.349130 H 2.223441 -0.329627 -1.718757 H 3.115507 0.669011 -0.595321 H 1.365965 0.992243 -0.923697 Methanol-30water-NPT-pos-1_05989 FINAL SINGLE POINT ENERGY -115.609377892143 Magnitude (Debye) : 1.78074 O 2.641260 1.440933 -2.546249 H 2.577315 2.381038 -2.305763 C 2.306013 0.691776 -1.347716 H 2.240476 -0.337163 -1.719756 H 3.117001 0.692662 -0.597946 H 1.339828 0.986270 -0.948973 Methanol-30water-NPT-pos-1_05990 FINAL SINGLE POINT ENERGY -115.609488409234 Magnitude (Debye) : 1.76590 O 2.638960 1.437913 -2.546483 H 2.599601 2.359547 -2.307321 C 2.306663 0.688610 -1.347335 H 2.255883 -0.345354 -1.717800 H 3.114507 0.720048 -0.602490 H 1.314323 0.983220 -0.974405 Methanol-30water-NPT-pos-1_05991 FINAL SINGLE POINT ENERGY -115.609065299428 Magnitude (Debye) : 1.75414 O 2.636610 1.434292 -2.546322 H 2.619845 2.346762 -2.307431 C 2.307416 0.685103 -1.348031 H 2.269848 -0.353179 -1.712176 H 3.108028 0.750481 -0.607473 H 1.293496 0.981418 -1.000243 Methanol-30water-NPT-pos-1_05992 FINAL SINGLE POINT ENERGY -115.608990436940 Magnitude (Debye) : 1.74744 O 2.634214 1.429779 -2.545907 H 2.638050 2.346986 -2.304854 C 2.307881 0.681375 -1.349852 H 2.282595 -0.360028 -1.702527 H 3.098176 0.783195 -0.611113 H 1.280306 0.979441 -1.026257 Methanol-30water-NPT-pos-1_05993 FINAL SINGLE POINT ENERGY -115.609055594047 Magnitude (Debye) : 1.74550 O 2.631795 1.424534 -2.545306 H 2.654299 2.357452 -2.300068 C 2.307802 0.677569 -1.352820 H 2.294435 -0.365867 -1.688935 H 3.085757 0.817377 -0.611789 H 1.275910 0.976322 -1.051669 Methanol-30water-NPT-pos-1_05994 FINAL SINGLE POINT ENERGY -115.608636677131 Magnitude (Debye) : 1.74594 O 2.629421 1.419044 -2.544553 H 2.668384 2.370384 -2.294794 C 2.307120 0.673852 -1.356892 H 2.305783 -0.371236 -1.671885 H 3.071306 0.852130 -0.608533 H 1.279415 0.971632 -1.075263 Methanol-30water-NPT-pos-1_05995 FINAL SINGLE POINT ENERGY -115.607903708587 Magnitude (Debye) : 1.74547 O 2.627204 1.413824 -2.543712 H 2.679823 2.377789 -2.290815 C 2.305990 0.670394 -1.361936 H 2.317152 -0.377033 -1.652141 H 3.054811 0.886403 -0.601358 H 1.287981 0.965463 -1.095577 Methanol-30water-NPT-pos-1_05996 FINAL SINGLE POINT ENERGY -115.607512485377 Magnitude (Debye) : 1.74124 O 2.625263 1.409208 -2.542904 H 2.688150 2.374674 -2.289195 C 2.304721 0.667338 -1.367733 H 2.329087 -0.384121 -1.630561 H 3.035796 0.918971 -0.591217 H 1.297318 0.958303 -1.111165 Methanol-30water-NPT-pos-1_05997 FINAL SINGLE POINT ENERGY -115.607798000179 Magnitude (Debye) : 1.73192 O 2.623689 1.405268 -2.542289 H 2.693170 2.360154 -2.290037 C 2.303653 0.664770 -1.373991 H 2.342077 -0.392870 -1.607941 H 3.013683 0.948547 -0.579637 H 1.302795 0.950739 -1.120945 Methanol-30water-NPT-pos-1_05998 FINAL SINGLE POINT ENERGY -115.608355618492 Magnitude (Debye) : 1.71850 O 2.622521 1.401804 -2.542055 H 2.695120 2.337605 -2.292468 C 2.302992 0.662715 -1.380381 H 2.356446 -0.402843 -1.584942 H 2.988214 0.973988 -0.568228 H 1.301056 0.943019 -1.124604 Methanol-30water-NPT-pos-1_05999 FINAL SINGLE POINT ENERGY -115.608468261573 Magnitude (Debye) : 1.70452 O 2.621748 1.398381 -2.542396 H 2.694680 2.314135 -2.294779 C 2.302695 0.661148 -1.386552 H 2.372281 -0.412818 -1.562132 H 2.959721 0.994519 -0.558249 H 1.291416 0.934718 -1.122905 Methanol-30water-NPT-pos-1_06000 FINAL SINGLE POINT ENERGY -115.608077551407 Magnitude (Debye) : 1.69522 O 2.621317 1.394466 -2.543485 H 2.692744 2.298361 -2.294938 C 2.302460 0.660012 -1.392162 H 2.389423 -0.421145 -1.540076 H 2.929187 1.009884 -0.550339 H 1.275986 0.924798 -1.117654 Methanol-30water-NPT-pos-1_06001 FINAL SINGLE POINT ENERGY -115.607748885213 Magnitude (Debye) : 1.69522 O 2.621175 1.389723 -2.545409 H 2.689943 2.295809 -2.291729 C 2.301843 0.659230 -1.396915 H 2.407538 -0.426277 -1.519416 H 2.898157 1.020401 -0.544435 H 1.258469 0.912042 -1.111291 Methanol-30water-NPT-pos-1_06002 FINAL SINGLE POINT ENERGY -115.607371588916 Magnitude (Debye) : 1.70588 O 2.621302 1.384263 -2.548120 H 2.686280 2.304918 -2.285819 C 2.300403 0.658716 -1.400596 H 2.426222 -0.427257 -1.500886 H 2.868507 1.026911 -0.539850 H 1.242591 0.895524 -1.106340 Methanol-30water-NPT-pos-1_06003 FINAL SINGLE POINT ENERGY -115.606574539600 Magnitude (Debye) : 1.72426 O 2.621715 1.378574 -2.551458 H 2.681305 2.318335 -2.279482 C 2.297818 0.658393 -1.403096 H 2.445129 -0.424019 -1.485252 H 2.842131 1.030626 -0.535546 H 1.231017 0.874865 -1.104954 Methanol-30water-NPT-pos-1_06004 FINAL SINGLE POINT ENERGY -115.605881273978 Magnitude (Debye) : 1.74494 O 2.622439 1.373206 -2.555241 H 2.674587 2.327820 -2.275306 C 2.293946 0.658208 -1.404399 H 2.464054 -0.417436 -1.473217 H 2.820556 1.032880 -0.530559 H 1.224852 0.850283 -1.108617 Methanol-30water-NPT-pos-1_06005 FINAL SINGLE POINT ENERGY -115.606125175293 Magnitude (Debye) : 1.76285 O 2.623480 1.368541 -2.559315 H 2.665986 2.327862 -2.275176 C 2.288840 0.658135 -1.404560 H 2.482965 -0.409092 -1.465309 H 2.804594 1.034854 -0.524450 H 1.223515 0.822509 -1.117995 Methanol-30water-NPT-pos-1_06006 FINAL SINGLE POINT ENERGY -115.607397342289 Magnitude (Debye) : 1.77520 O 2.624807 1.364704 -2.563568 H 2.655658 2.316940 -2.279872 C 2.282752 0.658163 -1.403671 H 2.501963 -0.400820 -1.461794 H 2.794144 1.037366 -0.517569 H 1.224812 0.792649 -1.132896 Methanol-30water-NPT-pos-1_06007 FINAL SINGLE POINT ENERGY -115.608890671959 Magnitude (Debye) : 1.78190 O 2.626355 1.361546 -2.567927 H 2.643952 2.297677 -2.289001 C 2.276094 0.658262 -1.401859 H 2.521156 -0.394104 -1.462628 H 2.788223 1.040807 -0.510991 H 1.225318 0.761978 -1.152388 Methanol-30water-NPT-pos-1_06008 FINAL SINGLE POINT ENERGY -115.609699311620 Magnitude (Debye) : 1.78508 O 2.628036 1.358675 -2.572367 H 2.631246 2.276427 -2.301099 C 2.269363 0.658365 -1.399285 H 2.540506 -0.389590 -1.467443 H 2.785207 1.045230 -0.506136 H 1.221277 0.731695 -1.175120 Methanol-30water-NPT-pos-1_06009 FINAL SINGLE POINT ENERGY -115.609888600449 Magnitude (Debye) : 1.78775 O 2.629756 1.355559 -2.576880 H 2.617749 2.261569 -2.314085 C 2.263000 0.658363 -1.396142 H 2.559683 -0.386927 -1.475558 H 2.783195 1.050515 -0.504257 H 1.210105 0.702701 -1.199774 Methanol-30water-NPT-pos-1_06010 FINAL SINGLE POINT ENERGY -115.610175598635 Magnitude (Debye) : 1.79193 O 2.631430 1.351786 -2.581425 H 2.603411 2.259520 -2.326384 C 2.257249 0.658120 -1.392659 H 2.578051 -0.385008 -1.486035 H 2.780384 1.056546 -0.506001 H 1.191841 0.675567 -1.225405 Methanol-30water-NPT-pos-1_06011 FINAL SINGLE POINT ENERGY -115.610340846860 Magnitude (Debye) : 1.79767 O 2.632988 1.347341 -2.585870 H 2.588113 2.270319 -2.338098 C 2.252100 0.657499 -1.389118 H 2.594800 -0.382484 -1.497763 H 2.775389 1.063346 -0.511155 H 1.169427 0.650679 -1.251425 Methanol-30water-NPT-pos-1_06012 FINAL SINGLE POINT ENERGY -115.609509560225 Magnitude (Debye) : 1.80330 O 2.634368 1.342624 -2.590017 H 2.572000 2.287534 -2.350850 C 2.247368 0.656386 -1.385861 H 2.609161 -0.378295 -1.509563 H 2.767432 1.071145 -0.518613 H 1.147497 0.628424 -1.277317 Methanol-30water-NPT-pos-1_06013 FINAL SINGLE POINT ENERGY -115.607951323535 Magnitude (Debye) : 1.80658 O 2.635516 1.338179 -2.593695 H 2.555546 2.302617 -2.366485 C 2.242817 0.654714 -1.383283 H 2.620627 -0.372045 -1.520298 H 2.756346 1.080360 -0.526613 H 1.130603 0.609233 -1.302415 Methanol-30water-NPT-pos-1_06014 FINAL SINGLE POINT ENERGY -115.606851370571 Magnitude (Debye) : 1.80612 O 2.636391 1.334428 -2.596817 H 2.539318 2.308991 -2.386036 C 2.238257 0.652482 -1.381768 H 2.629085 -0.364156 -1.528963 H 2.742372 1.091454 -0.533198 H 1.121856 0.593497 -1.325885 Methanol-30water-NPT-pos-1_06015 FINAL SINGLE POINT ENERGY -115.607020269760 Magnitude (Debye) : 1.80173 O 2.636970 1.331558 -2.599380 H 2.523701 2.303834 -2.409466 C 2.233611 0.649774 -1.381621 H 2.634857 -0.355795 -1.534742 H 2.725833 1.104686 -0.536832 H 1.122224 0.581455 -1.346848 Methanol-30water-NPT-pos-1_06016 FINAL SINGLE POINT ENERGY -115.608023253813 Magnitude (Debye) : 1.79405 O 2.637253 1.329482 -2.601450 H 2.508681 2.288487 -2.435809 C 2.228952 0.646765 -1.382999 H 2.638632 -0.348595 -1.537034 H 2.706837 1.119848 -0.536938 H 1.130308 0.573094 -1.364535 Methanol-30water-NPT-pos-1_06017 FINAL SINGLE POINT ENERGY -115.608740006609 Magnitude (Debye) : 1.78394 O 2.637277 1.327853 -2.603137 H 2.493678 2.268266 -2.463469 C 2.224514 0.643700 -1.385899 H 2.641294 -0.344206 -1.535449 H 2.685201 1.136150 -0.534083 H 1.142473 0.568108 -1.378429 Methanol-30water-NPT-pos-1_06018 FINAL SINGLE POINT ENERGY -115.608691082365 Magnitude (Debye) : 1.77203 O 2.637116 1.326142 -2.604558 H 2.477527 2.251164 -2.490685 C 2.220648 0.640844 -1.390181 H 2.643656 -0.343753 -1.529769 H 2.660633 1.152340 -0.529707 H 1.153523 0.565901 -1.388346 Methanol-30water-NPT-pos-1_06019 FINAL SINGLE POINT ENERGY -115.608756612156 Magnitude (Debye) : 1.75864 O 2.636858 1.323859 -2.605804 H 2.458880 2.244340 -2.516157 C 2.217701 0.638419 -1.395628 H 2.646195 -0.347386 -1.519937 H 2.633037 1.167029 -0.525560 H 1.158234 0.565698 -1.394453 Methanol-30water-NPT-pos-1_06020 FINAL SINGLE POINT ENERGY -115.609473551459 Magnitude (Debye) : 1.74413 O 2.636558 1.320860 -2.606916 H 2.437137 2.249390 -2.539439 C 2.215842 0.636553 -1.402003 H 2.648904 -0.354129 -1.506088 H 2.602747 1.179064 -0.523139 H 1.153544 0.566716 -1.397218 Methanol-30water-NPT-pos-1_06021 FINAL SINGLE POINT ENERGY -115.609937561077 Magnitude (Debye) : 1.72914 O 2.636201 1.317435 -2.607925 H 2.413112 2.261029 -2.560616 C 2.214932 0.635262 -1.409088 H 2.651349 -0.362140 -1.488615 H 2.570611 1.187812 -0.523306 H 1.140118 0.568304 -1.397370 Methanol-30water-NPT-pos-1_06022 FINAL SINGLE POINT ENERGY -115.609446224893 Magnitude (Debye) : 1.71425 O 2.635733 1.314078 -2.608887 H 2.388634 2.270894 -2.579695 C 2.214555 0.634483 -1.416688 H 2.652888 -0.369255 -1.468218 H 2.537910 1.193296 -0.526142 H 1.121927 0.569955 -1.395876 Methanol-30water-NPT-pos-1_06023 FINAL SINGLE POINT ENERGY -115.608515100693 Magnitude (Debye) : 1.70008 O 2.635109 1.311209 -2.609898 H 2.365585 2.272058 -2.596397 C 2.214167 0.634105 -1.424624 H 2.652946 -0.373581 -1.445879 H 2.506187 1.196158 -0.531011 H 1.104242 0.571228 -1.393898 Methanol-30water-NPT-pos-1_06024 FINAL SINGLE POINT ENERGY -115.608090293058 Magnitude (Debye) : 1.68752 O 2.634326 1.309029 -2.611072 H 2.345150 2.261284 -2.610313 C 2.213255 0.634018 -1.432718 H 2.651234 -0.373952 -1.422772 H 2.477020 1.197497 -0.536810 H 1.091612 0.571690 -1.392689 Methanol-30water-NPT-pos-1_06025 FINAL SINGLE POINT ENERGY -115.608377665781 Magnitude (Debye) : 1.67810 O 2.633440 1.307484 -2.612514 H 2.327400 2.239574 -2.621150 C 2.211426 0.634144 -1.440772 H 2.647874 -0.370167 -1.400135 H 2.451809 1.198582 -0.542359 H 1.086737 0.570915 -1.393449 Methanol-30water-NPT-pos-1_06026 FINAL SINGLE POINT ENERGY -115.608777675231 Magnitude (Debye) : 1.67391 O 2.632568 1.306278 -2.614303 H 2.311069 2.211991 -2.628919 C 2.208457 0.634460 -1.448564 H 2.643436 -0.362999 -1.379125 H 2.431591 1.200531 -0.546823 H 1.090068 0.568503 -1.397182 Methanol-30water-NPT-pos-1_06027 FINAL SINGLE POINT ENERGY -115.608709096171 Magnitude (Debye) : 1.67696 O 2.631887 1.304940 -2.616480 H 2.293670 2.186491 -2.633980 C 2.204306 0.635004 -1.455845 H 2.638850 -0.353981 -1.360704 H 2.416921 1.204048 -0.550030 H 1.099803 0.564113 -1.404570 Methanol-30water-NPT-pos-1_06028 FINAL SINGLE POINT ENERGY -115.608552893598 Magnitude (Debye) : 1.68768 O 2.631567 1.303026 -2.619058 H 2.272491 2.170680 -2.636920 C 2.199127 0.635856 -1.462360 H 2.635232 -0.344967 -1.345577 H 2.407824 1.209306 -0.552522 H 1.112154 0.557475 -1.415895 Methanol-30water-NPT-pos-1_06029 FINAL SINGLE POINT ENERGY -115.608688143818 Magnitude (Debye) : 1.70403 O 2.631668 1.300412 -2.622037 H 2.246546 2.167119 -2.638303 C 2.193241 0.637107 -1.467880 H 2.633602 -0.337558 -1.334213 H 2.403816 1.216023 -0.555330 H 1.122078 0.548402 -1.431026 Methanol-30water-NPT-pos-1_06030 FINAL SINGLE POINT ENERGY -115.608700856038 Magnitude (Debye) : 1.72208 O 2.632067 1.297409 -2.625426 H 2.217816 2.171557 -2.638559 C 2.187053 0.638802 -1.472238 H 2.634587 -0.332580 -1.326920 H 2.403965 1.223643 -0.559603 H 1.124780 0.536842 -1.449498 Methanol-30water-NPT-pos-1_06031 FINAL SINGLE POINT ENERGY -115.608477130677 Magnitude (Debye) : 1.73769 O 2.632524 1.294541 -2.629233 H 2.190241 2.176346 -2.638106 C 2.180891 0.640905 -1.475352 H 2.638227 -0.329858 -1.323909 H 2.406999 1.231559 -0.566224 H 1.117781 0.522997 -1.470630 Methanol-30water-NPT-pos-1_06032 FINAL SINGLE POINT ENERGY -115.608404247452 Magnitude (Debye) : 1.74834 O 2.632803 1.292268 -2.633454 H 2.167677 2.174944 -2.637488 C 2.174882 0.643279 -1.477248 H 2.643956 -0.328376 -1.325283 H 2.411466 1.239312 -0.575522 H 1.102299 0.507481 -1.493557 Methanol-30water-NPT-pos-1_06033 FINAL SINGLE POINT ENERGY -115.608697041164 Magnitude (Debye) : 1.75414 O 2.632744 1.290830 -2.638060 H 2.152505 2.164207 -2.637390 C 2.168944 0.645700 -1.478065 H 2.650795 -0.326726 -1.330967 H 2.415920 1.246716 -0.587129 H 1.082722 0.491343 -1.517188 Methanol-30water-NPT-pos-1_06034 FINAL SINGLE POINT ENERGY -115.609121051414 Magnitude (Debye) : 1.75757 O 2.632296 1.290213 -2.642998 H 2.145034 2.144914 -2.638572 C 2.162900 0.647908 -1.478048 H 2.657644 -0.323621 -1.340616 H 2.419098 1.253897 -0.600002 H 1.064593 0.475877 -1.540223 Methanol-30water-NPT-pos-1_06035 FINAL SINGLE POINT ENERGY -115.609163954913 Magnitude (Debye) : 1.76254 O 2.631525 1.290160 -2.648187 H 2.143336 2.121594 -2.641784 C 2.156602 0.649663 -1.477516 H 2.663576 -0.318299 -1.353556 H 2.420022 1.261213 -0.612635 H 1.052604 0.462331 -1.561291 Methanol-30water-NPT-pos-1_06036 FINAL SINGLE POINT ENERGY -115.608702700194 Magnitude (Debye) : 1.77260 O 2.630598 1.290222 -2.653530 H 2.143595 2.101578 -2.647677 C 2.149997 0.650807 -1.476808 H 2.668042 -0.310744 -1.368800 H 2.418015 1.269059 -0.623440 H 1.049423 0.451647 -1.579159 Methanol-30water-NPT-pos-1_06037 FINAL SINGLE POINT ENERGY -115.608432714274 Magnitude (Debye) : 1.78900 O 2.629698 1.289935 -2.658915 H 2.141649 2.092293 -2.656744 C 2.143162 0.651301 -1.476232 H 2.670970 -0.301690 -1.385119 H 2.412635 1.277604 -0.631181 H 1.055219 0.444283 -1.592925 Methanol-30water-NPT-pos-1_06038 FINAL SINGLE POINT ENERGY -115.608720477097 Magnitude (Debye) : 1.80934 O 2.628871 1.289088 -2.664233 H 2.135655 2.096932 -2.669284 C 2.136330 0.651254 -1.476023 H 2.672744 -0.292432 -1.401181 H 2.403611 1.286591 -0.635319 H 1.067590 0.440121 -1.602170 Methanol-30water-NPT-pos-1_06039 FINAL SINGLE POINT ENERGY -115.608671663304 Magnitude (Debye) : 1.82830 O 2.627941 1.287877 -2.669392 H 2.127641 2.112135 -2.685320 C 2.129885 0.650898 -1.476327 H 2.674033 -0.284451 -1.415693 H 2.390831 1.295304 -0.636100 H 1.081845 0.438445 -1.607034 Methanol-30water-NPT-pos-1_06040 FINAL SINGLE POINT ENERGY -115.607844117824 Magnitude (Debye) : 1.83974 O 2.626619 1.286747 -2.674339 H 2.121962 2.130515 -2.704485 C 2.124313 0.650534 -1.477211 H 2.675517 -0.278948 -1.427546 H 2.374394 1.302743 -0.634376 H 1.092002 0.438099 -1.608152 Methanol-30water-NPT-pos-1_06041 FINAL SINGLE POINT ENERGY -115.607261643196 Magnitude (Debye) : 1.83914 O 2.624662 1.286121 -2.679057 H 2.122590 2.144969 -2.726051 C 2.120045 0.650433 -1.478704 H 2.677572 -0.276450 -1.435902 H 2.354672 1.307922 -0.631259 H 1.092847 0.437893 -1.606386 Methanol-30water-NPT-pos-1_06042 FINAL SINGLE POINT ENERGY -115.607911802519 Magnitude (Debye) : 1.82483 O 2.621965 1.286233 -2.683546 H 2.131528 2.151255 -2.749103 C 2.117252 0.650751 -1.480839 H 2.680057 -0.276630 -1.440241 H 2.332330 1.310161 -0.627783 H 1.082484 0.437143 -1.602440 Methanol-30water-NPT-pos-1_06043 FINAL SINGLE POINT ENERGY -115.609339102039 Magnitude (Debye) : 1.79810 O 2.618564 1.287069 -2.687797 H 2.148421 2.148809 -2.772774 C 2.115741 0.651490 -1.483665 H 2.682341 -0.278448 -1.440378 H 2.308289 1.309267 -0.624662 H 1.063487 0.435953 -1.596688 Methanol-30water-NPT-pos-1_06044 FINAL SINGLE POINT ENERGY -115.610241246210 Magnitude (Debye) : 1.76295 O 2.614625 1.288367 -2.691774 H 2.170730 2.140784 -2.796482 C 2.115037 0.652542 -1.487235 H 2.683528 -0.280510 -1.436446 H 2.283651 1.305573 -0.622214 H 1.041506 0.434964 -1.589354 Methanol-30water-NPT-pos-1_06045 FINAL SINGLE POINT ENERGY -115.609940252320 Magnitude (Debye) : 1.72519 O 2.610397 1.289657 -2.695406 H 2.194381 2.133371 -2.820100 C 2.114586 0.653763 -1.491564 H 2.682793 -0.281503 -1.428869 H 2.259606 1.299849 -0.620405 H 1.022652 0.434873 -1.580806 Methanol-30water-NPT-pos-1_06046 FINAL SINGLE POINT ENERGY -115.609167616272 Magnitude (Debye) : 1.69055 O 2.606129 1.290418 -2.698602 H 2.215241 2.133482 -2.843836 C 2.113900 0.655047 -1.496609 H 2.679667 -0.280550 -1.418312 H 2.237341 1.293134 -0.618997 H 1.011506 0.436066 -1.571707 Methanol-30water-NPT-pos-1_06047 FINAL SINGLE POINT ENERGY -115.608805857982 Magnitude (Debye) : 1.66262 O 2.601957 1.290350 -2.701306 H 2.231185 2.144612 -2.867574 C 2.112641 0.656366 -1.502266 H 2.674202 -0.277404 -1.405610 H 2.217960 1.286536 -0.617746 H 1.010211 0.438489 -1.562990 Methanol-30water-NPT-pos-1_06048 FINAL SINGLE POINT ENERGY -115.608448779805 Magnitude (Debye) : 1.64194 O 2.597852 1.289555 -2.703564 H 2.243051 2.164050 -2.890091 C 2.110644 0.657783 -1.508372 H 2.666995 -0.272455 -1.391689 H 2.202425 1.281047 -0.616585 H 1.018246 0.441640 -1.555757 Methanol-30water-NPT-pos-1_06049 FINAL SINGLE POINT ENERGY -115.607358537545 Magnitude (Debye) : 1.62618 O 2.593713 1.288431 -2.705531 H 2.253348 2.184801 -2.909168 C 2.107949 0.659446 -1.514722 H 2.659066 -0.266559 -1.377482 H 2.191499 1.277428 -0.615733 H 1.032537 0.444637 -1.551134 Methanol-30water-NPT-pos-1_06050 FINAL SINGLE POINT ENERGY -115.605883634787 Magnitude (Debye) : 1.61160 O 2.589482 1.287402 -2.707411 H 2.264316 2.199870 -2.922509 C 2.104781 0.661542 -1.521086 H 2.651609 -0.260728 -1.363874 H 2.185666 1.276161 -0.615696 H 1.047954 0.446342 -1.550105 Methanol-30water-NPT-pos-1_06051 FINAL SINGLE POINT ENERGY -115.605043790421 Magnitude (Debye) : 1.59516 O 2.585190 1.286735 -2.709390 H 2.276937 2.205105 -2.928564 C 2.101489 0.664242 -1.527229 H 2.645673 -0.255756 -1.351686 H 2.185042 1.277461 -0.617164 H 1.058561 0.445619 -1.553332 Methanol-30water-NPT-pos-1_06052 FINAL SINGLE POINT ENERGY -115.605486349238 Magnitude (Debye) : 1.57621 O 2.580940 1.286469 -2.711596 H 2.290806 2.200191 -2.926919 C 2.098382 0.667633 -1.532936 H 2.641876 -0.251929 -1.341688 H 2.189286 1.281322 -0.620853 H 1.059797 0.441754 -1.561020 Methanol-30water-NPT-pos-1_06053 FINAL SINGLE POINT ENERGY -115.606706580455 Magnitude (Debye) : 1.55706 O 2.576881 1.286397 -2.714068 H 2.304347 2.188748 -2.918363 C 2.095557 0.671670 -1.538030 H 2.640268 -0.248955 -1.334601 H 2.197593 1.287588 -0.627316 H 1.050703 0.434904 -1.572851 Methanol-30water-NPT-pos-1_06054 FINAL SINGLE POINT ENERGY -115.607571765961 Magnitude (Debye) : 1.54248 O 2.573172 1.286109 -2.716767 H 2.315240 2.177663 -2.904633 C 2.092845 0.676171 -1.542388 H 2.640382 -0.246122 -1.331039 H 2.208774 1.296035 -0.636776 H 1.034422 0.426225 -1.587990 Methanol-30water-NPT-pos-1_06055 FINAL SINGLE POINT ENERGY -115.607982805386 Magnitude (Debye) : 1.53796 O 2.569936 1.285144 -2.719618 H 2.321258 2.174665 -2.887686 C 2.089918 0.680872 -1.545963 H 2.641463 -0.242611 -1.331408 H 2.221426 1.306444 -0.649002 H 1.016473 0.417504 -1.605174 Methanol-30water-NPT-pos-1_06056 FINAL SINGLE POINT ENERGY -115.608521582265 Magnitude (Debye) : 1.54716 O 2.567203 1.283282 -2.722596 H 2.321493 2.183835 -2.868655 C 2.086463 0.685500 -1.548786 H 2.642733 -0.237800 -1.335803 H 2.234134 1.318630 -0.663295 H 1.002340 0.410587 -1.622894 Methanol-30water-NPT-pos-1_06057 FINAL SINGLE POINT ENERGY -115.608983583514 Magnitude (Debye) : 1.56992 O 2.564881 1.280745 -2.725758 H 2.317053 2.202429 -2.847480 C 2.082294 0.689842 -1.550952 H 2.643615 -0.231487 -1.343932 H 2.245623 1.332412 -0.678621 H 0.995804 0.406920 -1.639624 Methanol-30water-NPT-pos-1_06058 FINAL SINGLE POINT ENERGY -115.608906381718 Magnitude (Debye) : 1.60243 O 2.562807 1.278085 -2.729201 H 2.310402 2.222824 -2.823746 C 2.077402 0.693780 -1.552599 H 2.643852 -0.223968 -1.355113 H 2.254857 1.347525 -0.693838 H 0.998221 0.407295 -1.654045 Methanol-30water-NPT-pos-1_06059 FINAL SINGLE POINT ENERGY -115.608528042096 Magnitude (Debye) : 1.63948 O 2.560830 1.275888 -2.733003 H 2.304086 2.237187 -2.797652 C 2.071968 0.697300 -1.553874 H 2.643503 -0.215978 -1.368324 H 2.261065 1.363523 -0.707960 H 1.008338 0.411747 -1.665223 Methanol-30water-NPT-pos-1_06060 FINAL SINGLE POINT ENERGY -115.608293867185 Magnitude (Debye) : 1.67654 O 2.558852 1.274568 -2.737193 H 2.299911 2.240605 -2.770260 C 2.066358 0.700480 -1.554899 H 2.642834 -0.208490 -1.382313 H 2.263740 1.379722 -0.720322 H 1.022422 0.419545 -1.672726 Methanol-30water-NPT-pos-1_06061 FINAL SINGLE POINT ENERGY -115.608297832297 Magnitude (Debye) : 1.71022 O 2.556830 1.274294 -2.741752 H 2.298640 2.232178 -2.743228 C 2.061078 0.703458 -1.555752 H 2.642129 -0.202437 -1.395745 H 2.262632 1.395242 -0.730619 H 1.034876 0.429328 -1.676637 Methanol-30water-NPT-pos-1_06062 FINAL SINGLE POINT ENERGY -115.608365132764 Magnitude (Debye) : 1.73840 O 2.554770 1.274958 -2.746621 H 2.299935 2.215170 -2.718358 C 2.056655 0.706364 -1.556474 H 2.641475 -0.198433 -1.407354 H 2.257744 1.409141 -0.738806 H 1.039795 0.439515 -1.677393 Methanol-30water-NPT-pos-1_06063 FINAL SINGLE POINT ENERGY -115.608334943721 Magnitude (Debye) : 1.76073 O 2.552711 1.276203 -2.751709 H 2.302463 2.196505 -2.697143 C 2.053436 0.709255 -1.557098 H 2.640621 -0.196612 -1.416073 H 2.249324 1.420599 -0.744948 H 1.033460 0.448973 -1.675454 Methanol-30water-NPT-pos-1_06064 FINAL SINGLE POINT ENERGY -115.608276137695 Magnitude (Debye) : 1.77870 O 2.550700 1.277537 -2.756917 H 2.304403 2.184785 -2.680475 C 2.051418 0.712067 -1.557681 H 2.638987 -0.196637 -1.421130 H 2.237853 1.429073 -0.749086 H 1.016403 0.457545 -1.671010 Methanol-30water-NPT-pos-1_06065 FINAL SINGLE POINT ENERGY -115.608414306802 Magnitude (Debye) : 1.79450 O 2.548736 1.278592 -2.762132 H 2.304537 2.186125 -2.668772 C 2.050261 0.714647 -1.558312 H 2.635826 -0.197854 -1.422097 H 2.224023 1.434374 -0.751185 H 0.993185 0.465941 -1.664007 Methanol-30water-NPT-pos-1_06066 FINAL SINGLE POINT ENERGY -115.608459696376 Magnitude (Debye) : 1.80936 O 2.546722 1.279381 -2.767214 H 2.303252 2.200169 -2.662508 C 2.049460 0.716835 -1.559085 H 2.630460 -0.199520 -1.418903 H 2.208706 1.436641 -0.751157 H 0.970075 0.475130 -1.654441 Methanol-30water-NPT-pos-1_06067 FINAL SINGLE POINT ENERGY -115.607998880533 Magnitude (Debye) : 1.82272 O 2.544494 1.280264 -2.771997 H 2.302322 2.220606 -2.662453 C 2.048541 0.718536 -1.560064 H 2.622495 -0.201020 -1.411804 H 2.192906 1.436248 -0.748961 H 0.952615 0.485780 -1.642626 Methanol-30water-NPT-pos-1_06068 FINAL SINGLE POINT ENERGY -115.607467596890 Magnitude (Debye) : 1.83263 O 2.541906 1.281691 -2.776338 H 2.303706 2.239498 -2.669266 C 2.047168 0.719759 -1.561275 H 2.611944 -0.202016 -1.401338 H 2.177706 1.433690 -0.744708 H 0.944242 0.498014 -1.629274 Methanol-30water-NPT-pos-1_06069 FINAL SINGLE POINT ENERGY -115.607601558265 Magnitude (Debye) : 1.83692 O 2.538890 1.283971 -2.780148 H 2.308601 2.250955 -2.683026 C 2.045184 0.720610 -1.562688 H 2.599241 -0.202489 -1.388256 H 2.164202 1.429488 -0.738739 H 0.945796 0.511397 -1.615450 Methanol-30water-NPT-pos-1_06070 FINAL SINGLE POINT ENERGY -115.608444951943 Magnitude (Debye) : 1.83394 O 2.535460 1.287173 -2.783400 H 2.317128 2.252672 -2.703053 C 2.042615 0.721277 -1.564224 H 2.585148 -0.202675 -1.373464 H 2.153446 1.424130 -0.731624 H 0.955476 0.525031 -1.602433 Methanol-30water-NPT-pos-1_06071 FINAL SINGLE POINT ENERGY -115.609182703832 Magnitude (Debye) : 1.82297 O 2.531697 1.291105 -2.786105 H 2.328380 2.246229 -2.728012 C 2.039654 0.721989 -1.565758 H 2.570604 -0.202918 -1.357972 H 2.146361 1.418064 -0.724088 H 0.969091 0.537711 -1.591534 Methanol-30water-NPT-pos-1_06072 FINAL SINGLE POINT ENERGY -115.609041181383 Magnitude (Debye) : 1.80435 O 2.527723 1.295341 -2.788292 H 2.340661 2.236717 -2.756187 C 2.036622 0.722978 -1.567144 H 2.556541 -0.203505 -1.342870 H 2.143645 1.411712 -0.716893 H 0.980873 0.548158 -1.583888 Methanol-30water-NPT-pos-1_06073 FINAL SINGLE POINT ENERGY -115.608306735296 Magnitude (Debye) : 1.77940 O 2.523670 1.299323 -2.789978 H 2.351973 2.231186 -2.785882 C 2.033845 0.724434 -1.568244 H 2.543725 -0.204542 -1.329300 H 2.145660 1.405484 -0.710724 H 0.985229 0.555378 -1.580259 Methanol-30water-NPT-pos-1_06074 FINAL SINGLE POINT ENERGY -115.607949483900 Magnitude (Debye) : 1.75010 O 2.519636 1.302584 -2.791161 H 2.360770 2.235204 -2.815709 C 2.031483 0.726467 -1.568947 H 2.532652 -0.205913 -1.318424 H 2.152355 1.399786 -0.706099 H 0.979183 0.559046 -1.580926 Methanol-30water-NPT-pos-1_06075 FINAL SINGLE POINT ENERGY -115.607940073220 Magnitude (Debye) : 1.71878 O 2.515654 1.305002 -2.791835 H 2.366564 2.249044 -2.844466 C 2.029409 0.729099 -1.569187 H 2.523522 -0.207333 -1.311358 H 2.163246 1.395011 -0.703315 H 0.963940 0.559691 -1.585659 Methanol-30water-NPT-pos-1_06076 FINAL SINGLE POINT ENERGY -115.607355824051 Magnitude (Debye) : 1.68799 O 2.511706 1.306826 -2.792028 H 2.369781 2.267365 -2.870743 C 2.027270 0.732277 -1.568954 H 2.516296 -0.208447 -1.309067 H 2.177495 1.391536 -0.702422 H 0.944179 0.558526 -1.593764 Methanol-30water-NPT-pos-1_06077 FINAL SINGLE POINT ENERGY -115.606182666453 Magnitude (Debye) : 1.65993 O 2.507773 1.308461 -2.791821 H 2.371099 2.282814 -2.892876 C 2.024664 0.735916 -1.568294 H 2.510811 -0.208945 -1.312258 H 2.194045 1.389690 -0.703236 H 0.925736 0.557029 -1.604173 Methanol-30water-NPT-pos-1_06078 FINAL SINGLE POINT ENERGY -115.605417546705 Magnitude (Debye) : 1.63627 O 2.503864 1.310239 -2.791322 H 2.370939 2.289718 -2.909329 C 2.021302 0.739932 -1.567307 H 2.506866 -0.208646 -1.321279 H 2.211774 1.389708 -0.705404 H 0.913476 0.556562 -1.615607 Methanol-30water-NPT-pos-1_06079 FINAL SINGLE POINT ENERGY -115.605837927156 Magnitude (Debye) : 1.61860 O 2.500019 1.312302 -2.790629 H 2.369313 2.285866 -2.919125 C 2.017078 0.744259 -1.566119 H 2.504275 -0.207527 -1.336054 H 2.229599 1.391644 -0.708504 H 0.910132 0.558141 -1.626759 Methanol-30water-NPT-pos-1_06080 FINAL SINGLE POINT ENERGY -115.607126831966 Magnitude (Debye) : 1.60869 O 2.496294 1.314567 -2.789798 H 2.365832 2.272966 -2.922090 C 2.012088 0.748858 -1.564859 H 2.502863 -0.205687 -1.356073 H 2.246538 1.395308 -0.712151 H 0.915870 0.562313 -1.636462 Methanol-30water-NPT-pos-1_06081 FINAL SINGLE POINT ENERGY -115.608197533586 Magnitude (Debye) : 1.60785 O 2.492747 1.316738 -2.788830 H 2.359746 2.256405 -2.918925 C 2.006625 0.753713 -1.563636 H 2.502431 -0.203291 -1.380420 H 2.261744 1.400248 -0.716052 H 0.928227 0.569115 -1.643817 Methanol-30water-NPT-pos-1_06082 FINAL SINGLE POINT ENERGY -115.608408286455 Magnitude (Debye) : 1.61568 O 2.489437 1.318394 -2.787682 H 2.350075 2.243897 -2.910988 C 2.001157 0.758818 -1.562529 H 2.502714 -0.200495 -1.407838 H 2.274545 1.405819 -0.719993 H 0.942414 0.578091 -1.648269 Methanol-30water-NPT-pos-1_06083 FINAL SINGLE POINT ENERGY -115.608322995275 Magnitude (Debye) : 1.62975 O 2.486406 1.319202 -2.786313 H 2.335986 2.242040 -2.899680 C 1.996252 0.764165 -1.561592 H 2.503329 -0.197397 -1.436837 H 2.284485 1.411315 -0.723766 H 0.952338 0.588459 -1.649585 Methanol-30water-NPT-pos-1_06084 FINAL SINGLE POINT ENERGY -115.608573529786 Magnitude (Debye) : 1.64683 O 2.483639 1.319188 -2.784731 H 2.317434 2.252001 -2.885774 C 1.992407 0.769708 -1.560871 H 2.503754 -0.194045 -1.465797 H 2.291352 1.416116 -0.727080 H 0.952728 0.599460 -1.647688 Methanol-30water-NPT-pos-1_06085 FINAL SINGLE POINT ENERGY -115.608793064897 Magnitude (Debye) : 1.66377 O 2.481049 1.318795 -2.782986 H 2.295502 2.268563 -2.869418 C 1.989834 0.775338 -1.560425 H 2.503345 -0.190491 -1.493086 H 2.295198 1.419811 -0.729519 H 0.941712 0.610803 -1.642432 Methanol-30water-NPT-pos-1_06086 FINAL SINGLE POINT ENERGY -115.608465751296 Magnitude (Debye) : 1.67798 O 2.478505 1.318647 -2.781142 H 2.272031 2.283763 -2.850776 C 1.988378 0.780886 -1.560334 H 2.501422 -0.186881 -1.517150 H 2.296323 1.422235 -0.730571 H 0.921928 0.622814 -1.633548 Methanol-30water-NPT-pos-1_06087 FINAL SINGLE POINT ENERGY -115.607835502375 Magnitude (Debye) : 1.68805 O 2.475881 1.319287 -2.779237 H 2.248937 2.291067 -2.830529 C 1.987627 0.786158 -1.560673 H 2.497384 -0.183516 -1.536609 H 2.295231 1.423429 -0.729749 H 0.899082 0.636163 -1.620845 Methanol-30water-NPT-pos-1_06088 FINAL SINGLE POINT ENERGY -115.607574562099 Magnitude (Debye) : 1.69421 O 2.473088 1.321034 -2.777283 H 2.227673 2.287448 -2.809899 C 1.987118 0.790984 -1.561468 H 2.490803 -0.180850 -1.550332 H 2.292567 1.423512 -0.726749 H 0.879334 0.651433 -1.604486 Methanol-30water-NPT-pos-1_06089 FINAL SINGLE POINT ENERGY -115.607966431222 Magnitude (Debye) : 1.69819 O 2.470086 1.323939 -2.775264 H 2.208880 2.273884 -2.790393 C 1.986477 0.795249 -1.562659 H 2.481479 -0.179425 -1.557512 H 2.289043 1.422558 -0.721605 H 0.867327 0.668862 -1.585090 Methanol-30water-NPT-pos-1_06090 FINAL SINGLE POINT ENERGY -115.608604343737 Magnitude (Debye) : 1.70274 O 2.466891 1.327785 -2.773140 H 2.192180 2.255159 -2.773492 C 1.985489 0.798898 -1.564091 H 2.469432 -0.179751 -1.557734 H 2.285394 1.420516 -0.714742 H 0.865289 0.688280 -1.563686 Methanol-30water-NPT-pos-1_06091 FINAL SINGLE POINT ENERGY -115.608966530474 Magnitude (Debye) : 1.71076 O 2.463576 1.332153 -2.770869 H 2.176199 2.238778 -2.760379 C 1.984111 0.801924 -1.565532 H 2.454862 -0.182152 -1.551037 H 2.282371 1.417241 -0.706905 H 0.872806 0.709161 -1.541554 Methanol-30water-NPT-pos-1_06092 FINAL SINGLE POINT ENERGY -115.609116805911 Magnitude (Debye) : 1.72361 O 2.460243 1.336596 -2.768415 H 2.159196 2.232117 -2.751779 C 1.982475 0.804354 -1.566705 H 2.438091 -0.186638 -1.537942 H 2.280762 1.412586 -0.698983 H 0.886930 0.730739 -1.520025 Methanol-30water-NPT-pos-1_06093 FINAL SINGLE POINT ENERGY -115.609201219877 Magnitude (Debye) : 1.73940 O 2.456942 1.340896 -2.765753 H 2.140375 2.238261 -2.748021 C 1.980861 0.806232 -1.567333 H 2.419500 -0.192834 -1.519452 H 2.281381 1.406521 -0.691786 H 0.902674 0.752168 -1.500263 Methanol-30water-NPT-pos-1_06094 FINAL SINGLE POINT ENERGY -115.608889359487 Magnitude (Debye) : 1.75311 O 2.453621 1.345199 -2.762864 H 2.120812 2.253963 -2.749152 C 1.979608 0.807607 -1.567176 H 2.399492 -0.200030 -1.496998 H 2.285013 1.399206 -0.685881 H 0.914218 0.772725 -1.483091 Methanol-30water-NPT-pos-1_06095 FINAL SINGLE POINT ENERGY -115.608217218519 Magnitude (Debye) : 1.75883 O 2.450161 1.349864 -2.759743 H 2.102870 2.272093 -2.754930 C 1.978974 0.808522 -1.566045 H 2.378475 -0.207349 -1.472331 H 2.292291 1.391008 -0.681511 H 0.916970 0.791979 -1.468983 Methanol-30water-NPT-pos-1_06096 FINAL SINGLE POINT ENERGY -115.607802504988 Magnitude (Debye) : 1.75242 O 2.446463 1.355217 -2.756405 H 2.088844 2.285736 -2.764759 C 1.978974 0.809035 -1.563808 H 2.356868 -0.213973 -1.447381 H 2.303558 1.382453 -0.678615 H 0.909664 0.809832 -1.458213 Methanol-30water-NPT-pos-1_06097 FINAL SINGLE POINT ENERGY -115.607934268392 Magnitude (Debye) : 1.73333 O 2.442496 1.361392 -2.752877 H 2.080020 2.290720 -2.777742 C 1.979341 0.809230 -1.560378 H 2.335120 -0.219353 -1.424091 H 2.318768 1.374124 -0.676917 H 0.894926 0.826384 -1.450955 Methanol-30water-NPT-pos-1_06098 FINAL SINGLE POINT ENERGY -115.608339146330 Magnitude (Debye) : 1.70501 O 2.438312 1.368288 -2.749181 H 2.076311 2.286444 -2.792839 C 1.979645 0.809242 -1.555717 H 2.313726 -0.223325 -1.404245 H 2.337471 1.366547 -0.676035 H 0.877817 0.841782 -1.447212 Methanol-30water-NPT-pos-1_06099 FINAL SINGLE POINT ENERGY -115.608520265876 Magnitude (Debye) : 1.67421 O 2.434031 1.375568 -2.745309 H 2.076212 2.275892 -2.809078 C 1.979453 0.809253 -1.549841 H 2.293230 -0.226139 -1.389327 H 2.358870 1.360074 -0.675584 H 0.863650 0.856151 -1.446648 Methanol-30water-NPT-pos-1_06100 FINAL SINGLE POINT ENERGY -115.608228504862 Magnitude (Debye) : 1.64883 O 2.429834 1.382714 -2.741216 H 2.077037 2.264946 -2.825762 C 1.978456 0.809478 -1.542825 H 2.274191 -0.228354 -1.380416 H 2.381933 1.354802 -0.675257 H 0.856384 0.869606 -1.448526 Methanol-30water-NPT-pos-1_06101 FINAL SINGLE POINT ENERGY -115.607874107160 Magnitude (Debye) : 1.63490 O 2.425918 1.389171 -2.736833 H 2.075738 2.260264 -2.842522 C 1.976532 0.810137 -1.534797 H 2.257138 -0.230636 -1.378156 H 2.405509 1.350544 -0.674857 H 0.857832 0.882288 -1.451760 Methanol-30water-NPT-pos-1_06102 FINAL SINGLE POINT ENERGY -115.607936448924 Magnitude (Debye) : 1.63397 O 2.422408 1.394591 -2.732091 H 2.070365 2.265593 -2.858975 C 1.973762 0.811425 -1.525928 H 2.242486 -0.233492 -1.382772 H 2.428441 1.346867 -0.674270 H 0.867397 0.894402 -1.455023 Methanol-30water-NPT-pos-1_06103 FINAL SINGLE POINT ENERGY -115.607927276720 Magnitude (Debye) : 1.64294 O 2.419298 1.399007 -2.726977 H 2.061189 2.279066 -2.874154 C 1.970431 0.813470 -1.516418 H 2.230480 -0.237020 -1.394109 H 2.449678 1.343191 -0.673382 H 0.882101 0.906259 -1.456876 Methanol-30water-NPT-pos-1_06104 FINAL SINGLE POINT ENERGY -115.607252687021 Magnitude (Debye) : 1.65586 O 2.416478 1.402755 -2.721541 H 2.050262 2.294549 -2.886409 C 1.966996 0.816312 -1.506497 H 2.221137 -0.240784 -1.411666 H 2.468384 1.338916 -0.672004 H 0.897066 0.918293 -1.455926 Methanol-30water-NPT-pos-1_06105 FINAL SINGLE POINT ENERGY -115.606412165705 Magnitude (Debye) : 1.66670 O 2.413825 1.406243 -2.715865 H 2.039998 2.305459 -2.893973 C 1.963979 0.819904 -1.496418 H 2.214231 -0.243882 -1.434603 H 2.484037 1.333559 -0.669799 H 0.906779 0.931002 -1.450982 Methanol-30water-NPT-pos-1_06106 FINAL SINGLE POINT ENERGY -115.606443798495 Magnitude (Debye) : 1.67146 O 2.411259 1.409758 -2.710015 H 2.032074 2.307621 -2.895626 C 1.961792 0.824136 -1.486454 H 2.209296 -0.245189 -1.461732 H 2.496469 1.326840 -0.666268 H 0.907260 0.944755 -1.441215 Methanol-30water-NPT-pos-1_06107 FINAL SINGLE POINT ENERGY -115.607519660166 Magnitude (Debye) : 1.66909 O 2.408761 1.413399 -2.703997 H 2.026970 2.300380 -2.891079 C 1.960555 0.828882 -1.476876 H 2.205682 -0.243684 -1.491546 H 2.505860 1.318719 -0.660796 H 0.898111 0.959542 -1.426255 Methanol-30water-NPT-pos-1_06108 FINAL SINGLE POINT ENERGY -115.608655054446 Magnitude (Debye) : 1.66132 O 2.406373 1.417053 -2.697747 H 2.023818 2.286735 -2.881081 C 1.960063 0.834039 -1.467931 H 2.202638 -0.238762 -1.522277 H 2.512656 1.309344 -0.652782 H 0.882786 0.974872 -1.406236 Methanol-30water-NPT-pos-1_06109 FINAL SINGLE POINT ENERGY -115.608933975026 Magnitude (Debye) : 1.65210 O 2.404190 1.420439 -2.691138 H 2.020541 2.272724 -2.867262 C 1.959923 0.839533 -1.459810 H 2.199418 -0.230451 -1.552024 H 2.517440 1.298956 -0.641826 H 0.866811 0.989951 -1.381771 Methanol-30water-NPT-pos-1_06110 FINAL SINGLE POINT ENERGY -115.608630625035 Magnitude (Debye) : 1.64633 O 2.402320 1.423231 -2.684027 H 2.014605 2.265371 -2.851578 C 1.959746 0.845317 -1.452617 H 2.195371 -0.219471 -1.578910 H 2.520788 1.287775 -0.627933 H 0.855501 1.003979 -1.353868 Methanol-30water-NPT-pos-1_06111 FINAL SINGLE POINT ENERGY -115.608571496424 Magnitude (Debye) : 1.64804 O 2.400805 1.425294 -2.676323 H 2.004598 2.268969 -2.835400 C 1.959269 0.851356 -1.446355 H 2.189998 -0.207129 -1.601234 H 2.523159 1.275915 -0.611640 H 0.852466 1.016384 -1.323786 Methanol-30water-NPT-pos-1_06112 FINAL SINGLE POINT ENERGY -115.608686214136 Magnitude (Debye) : 1.65855 O 2.399532 1.426849 -2.668032 H 1.991604 2.282198 -2.818935 C 1.958399 0.857611 -1.440922 H 2.182970 -0.195080 -1.617608 H 2.524875 1.263392 -0.594009 H 0.859000 1.026944 -1.292862 Methanol-30water-NPT-pos-1_06113 FINAL SINGLE POINT ENERGY -115.608408362355 Magnitude (Debye) : 1.67546 O 2.398281 1.428406 -2.659240 H 1.978781 2.299274 -2.801582 C 1.957230 0.864013 -1.436145 H 2.174110 -0.184999 -1.627031 H 2.526211 1.250196 -0.576440 H 0.873985 1.035850 -1.262336 Methanol-30water-NPT-pos-1_06114 FINAL SINGLE POINT ENERGY -115.607743076597 Magnitude (Debye) : 1.69345 O 2.396832 1.430508 -2.650071 H 1.969601 2.313742 -2.782744 C 1.956015 0.870445 -1.431817 H 2.163356 -0.178234 -1.628934 H 2.527523 1.236400 -0.560396 H 0.894084 1.043707 -1.233166 Methanol-30water-NPT-pos-1_06115 FINAL SINGLE POINT ENERGY -115.607261527841 Magnitude (Debye) : 1.70646 O 2.395058 1.433548 -2.640643 H 1.966425 2.321377 -2.762315 C 1.955127 0.876724 -1.427740 H 2.150708 -0.175495 -1.623177 H 2.529343 1.222235 -0.547110 H 0.914357 1.051477 -1.205910 Methanol-30water-NPT-pos-1_06116 FINAL SINGLE POINT ENERGY -115.607422417659 Magnitude (Debye) : 1.70966 O 2.392947 1.437680 -2.631053 H 1.969903 2.321344 -2.740767 C 1.954940 0.882613 -1.423736 H 2.136180 -0.176689 -1.610048 H 2.532382 1.208124 -0.537375 H 0.929564 1.060277 -1.180773 Methanol-30water-NPT-pos-1_06117 FINAL SINGLE POINT ENERGY -115.608108676063 Magnitude (Debye) : 1.70108 O 2.390600 1.442797 -2.621367 H 1.978905 2.316322 -2.719015 C 1.955677 0.887858 -1.419634 H 2.119790 -0.180947 -1.590263 H 2.537420 1.194663 -0.531437 H 0.936091 1.071042 -1.157910 Methanol-30water-NPT-pos-1_06118 FINAL SINGLE POINT ENERGY -115.608737966324 Magnitude (Debye) : 1.68251 O 2.388198 1.448566 -2.611630 H 1.990855 2.311920 -2.698156 C 1.957284 0.892238 -1.415234 H 2.101583 -0.186857 -1.564974 H 2.545158 1.182558 -0.529020 H 0.933556 1.084208 -1.137824 Methanol-30water-NPT-pos-1_06119 FINAL SINGLE POINT ENERGY -115.609017748247 Magnitude (Debye) : 1.65928 O 2.385944 1.454543 -2.601878 H 2.002694 2.314789 -2.679110 C 1.959433 0.895608 -1.410303 H 2.081681 -0.192808 -1.535735 H 2.556064 1.172546 -0.529429 H 0.924835 1.099616 -1.121455 Methanol-30water-NPT-pos-1_06120 FINAL SINGLE POINT ENERGY -115.609160305489 Magnitude (Debye) : 1.63814 O 2.383968 1.460402 -2.592170 H 2.012478 2.329130 -2.662199 C 1.961663 0.897916 -1.404599 H 2.060344 -0.197348 -1.504416 H 2.570257 1.165277 -0.531743 H 0.914541 1.116703 -1.109816 Methanol-30water-NPT-pos-1_06121 FINAL SINGLE POINT ENERGY -115.609062624233 Magnitude (Debye) : 1.62431 O 2.382246 1.466129 -2.582598 H 2.020572 2.353720 -2.646954 C 1.963533 0.899211 -1.397913 H 2.038007 -0.199496 -1.473047 H 2.587436 1.161194 -0.535040 H 0.907191 1.134791 -1.103505 Methanol-30water-NPT-pos-1_06122 FINAL SINGLE POINT ENERGY -115.608478636362 Magnitude (Debye) : 1.61977 O 2.380654 1.471989 -2.573278 H 2.029098 2.382636 -2.632373 C 1.964742 0.899642 -1.390097 H 2.015270 -0.198943 -1.443632 H 2.606857 1.160425 -0.538604 H 0.905981 1.153313 -1.102401 Methanol-30water-NPT-pos-1_06123 FINAL SINGLE POINT ENERGY -115.607720379415 Magnitude (Debye) : 1.62357 O 2.379064 1.478314 -2.564328 H 2.040337 2.408817 -2.617404 C 1.965180 0.899445 -1.381081 H 1.992858 -0.196102 -1.417964 H 2.627378 1.162724 -0.542037 H 0.912232 1.171962 -1.105591 Methanol-30water-NPT-pos-1_06124 FINAL SINGLE POINT ENERGY -115.607323749487 Magnitude (Debye) : 1.63327 O 2.377422 1.485318 -2.555846 H 2.055599 2.427120 -2.601276 C 1.964940 0.898911 -1.370886 H 1.971545 -0.191975 -1.397479 H 2.647585 1.167480 -0.545219 H 0.925245 1.190775 -1.111454 Methanol-30water-NPT-pos-1_06125 FINAL SINGLE POINT ENERGY -115.607404394471 Magnitude (Debye) : 1.64625 O 2.375758 1.493014 -2.547900 H 2.074914 2.435703 -2.583596 C 1.964296 0.898343 -1.359628 H 1.952071 -0.187840 -1.383166 H 2.666003 1.173796 -0.548159 H 0.942441 1.210162 -1.117838 Methanol-30water-NPT-pos-1_06126 FINAL SINGLE POINT ENERGY -115.607543786753 Magnitude (Debye) : 1.66058 O 2.374172 1.501198 -2.540524 H 2.097148 2.436360 -2.564303 C 1.963632 0.898006 -1.347504 H 1.935045 -0.184817 -1.375536 H 2.681349 1.180617 -0.550791 H 0.959915 1.230833 -1.122360 Methanol-30water-NPT-pos-1_06127 FINAL SINGLE POINT ENERGY -115.607351436465 Magnitude (Debye) : 1.67547 O 2.372803 1.509468 -2.533712 H 2.120359 2.434199 -2.543525 C 1.963332 0.898091 -1.334776 H 1.920879 -0.183444 -1.374631 H 2.692769 1.186888 -0.552807 H 0.973591 1.253496 -1.122812 Methanol-30water-NPT-pos-1_06128 FINAL SINGLE POINT ENERGY -115.607044492498 Magnitude (Debye) : 1.69096 O 2.371776 1.517320 -2.527426 H 2.142441 2.436104 -2.521387 C 1.963627 0.898725 -1.321737 H 1.909748 -0.183410 -1.380053 H 2.700005 1.191697 -0.553559 H 0.980833 1.278333 -1.117616 Methanol-30water-NPT-pos-1_06129 FINAL SINGLE POINT ENERGY -115.607077400154 Magnitude (Debye) : 1.70722 O 2.371148 1.524364 -2.521598 H 2.162078 2.447378 -2.497874 C 1.964500 0.900005 -1.308687 H 1.901599 -0.183616 -1.390999 H 2.703453 1.194377 -0.552083 H 0.981633 1.304504 -1.106113 Methanol-30water-NPT-pos-1_06130 FINAL SINGLE POINT ENERGY -115.607201812476 Magnitude (Debye) : 1.72438 O 2.370862 1.530550 -2.516128 H 2.179419 2.468168 -2.472920 C 1.965694 0.902027 -1.295917 H 1.896190 -0.182522 -1.406320 H 2.704068 1.194539 -0.547250 H 0.978478 1.330133 -1.088553 Methanol-30water-NPT-pos-1_06131 FINAL SINGLE POINT ENERGY -115.606834062353 Magnitude (Debye) : 1.74255 O 2.370783 1.536188 -2.510876 H 2.195758 2.493265 -2.446722 C 1.966855 0.904893 -1.283698 H 1.893151 -0.178642 -1.424616 H 2.703113 1.192012 -0.538051 H 0.975028 1.352835 -1.065836 Methanol-30water-NPT-pos-1_06132 FINAL SINGLE POINT ENERGY -115.606184103104 Magnitude (Debye) : 1.76165 O 2.370768 1.541737 -2.505667 H 2.212566 2.515522 -2.419901 C 1.967677 0.908694 -1.272264 H 1.892029 -0.171005 -1.444358 H 2.701795 1.186731 -0.523977 H 0.974637 1.370443 -1.039221 Methanol-30water-NPT-pos-1_06133 FINAL SINGLE POINT ENERGY -115.606083913545 Magnitude (Debye) : 1.78119 O 2.370713 1.547587 -2.500307 H 2.230819 2.529381 -2.393362 C 1.968009 0.913502 -1.261779 H 1.892315 -0.159447 -1.464029 H 2.700906 1.178614 -0.505342 H 0.979415 1.381538 -1.010071 Methanol-30water-NPT-pos-1_06134 FINAL SINGLE POINT ENERGY -115.606917487979 Magnitude (Debye) : 1.79991 O 2.370571 1.553949 -2.494620 H 2.250840 2.532593 -2.368026 C 1.967897 0.919350 -1.252325 H 1.893466 -0.144677 -1.482259 H 2.700664 1.167532 -0.483402 H 0.989835 1.385725 -0.979665 Methanol-30water-NPT-pos-1_06135 FINAL SINGLE POINT ENERGY -115.608175128271 Magnitude (Debye) : 1.81585 O 2.370336 1.560823 -2.488464 H 2.272415 2.526650 -2.344550 C 1.967562 0.926213 -1.243902 H 1.894925 -0.128135 -1.497920 H 2.700821 1.153380 -0.460168 H 1.004688 1.383689 -0.949030 Methanol-30water-NPT-pos-1_06136 FINAL SINGLE POINT ENERGY -115.608924902906 Magnitude (Debye) : 1.82678 O 2.370032 1.568003 -2.481750 H 2.295030 2.516524 -2.323085 C 1.967352 0.933982 -1.236459 H 1.896143 -0.111663 -1.510180 H 2.700966 1.136223 -0.437984 H 1.021300 1.377084 -0.918825 Methanol-30water-NPT-pos-1_06137 FINAL SINGLE POINT ENERGY -115.608861830179 Magnitude (Debye) : 1.83105 O 2.369686 1.575153 -2.474450 H 2.318167 2.509398 -2.303225 C 1.967657 0.942451 -1.229929 H 1.896616 -0.097051 -1.518486 H 2.700843 1.116417 -0.419036 H 1.036103 1.368205 -0.889319 Methanol-30water-NPT-pos-1_06138 FINAL SINGLE POINT ENERGY -115.608683651192 Magnitude (Debye) : 1.82805 O 2.369306 1.581978 -2.466572 H 2.341599 2.511690 -2.284341 C 1.968799 0.951340 -1.224253 H 1.895910 -0.085577 -1.522517 H 2.700569 1.094650 -0.404941 H 1.045716 1.359406 -0.860608 Methanol-30water-NPT-pos-1_06139 FINAL SINGLE POINT ENERGY -115.608889832026 Magnitude (Debye) : 1.81799 O 2.368876 1.588452 -2.458110 H 2.365439 2.525293 -2.266287 C 1.970912 0.960344 -1.219369 H 1.893675 -0.077696 -1.522149 H 2.700688 1.071902 -0.396499 H 1.048288 1.352416 -0.833042 Methanol-30water-NPT-pos-1_06140 FINAL SINGLE POINT ENERGY -115.609001424011 Magnitude (Debye) : 1.80123 O 2.368379 1.594887 -2.449019 H 2.389781 2.546374 -2.249797 C 1.973881 0.969182 -1.215184 H 1.889666 -0.072987 -1.517454 H 2.702105 1.049344 -0.393627 H 1.044380 1.347960 -0.807619 Methanol-30water-NPT-pos-1_06141 FINAL SINGLE POINT ENERGY -115.608590904930 Magnitude (Debye) : 1.77818 O 2.367822 1.601756 -2.439252 H 2.414355 2.568107 -2.236058 C 1.977379 0.977617 -1.211577 H 1.883762 -0.070372 -1.508742 H 2.705913 1.028211 -0.395470 H 1.036697 1.345913 -0.785939 Methanol-30water-NPT-pos-1_06142 FINAL SINGLE POINT ENERGY -115.608074438357 Magnitude (Debye) : 1.74969 O 2.367245 1.609472 -2.428801 H 2.438544 2.584335 -2.225977 C 1.980993 0.985456 -1.208402 H 1.875974 -0.068497 -1.496613 H 2.713143 1.009666 -0.400686 H 1.028913 1.345819 -0.769711 Methanol-30water-NPT-pos-1_06143 FINAL SINGLE POINT ENERGY -115.608140719468 Magnitude (Debye) : 1.71728 O 2.366698 1.618253 -2.417738 H 2.461632 2.591682 -2.219754 C 1.984356 0.992546 -1.205503 H 1.866455 -0.066119 -1.481962 H 2.724457 0.994700 -0.407853 H 1.024388 1.347339 -0.760156 Methanol-30water-NPT-pos-1_06144 FINAL SINGLE POINT ENERGY -115.608965787693 Magnitude (Debye) : 1.68319 O 2.366231 1.628084 -2.406217 H 2.483103 2.590209 -2.216786 C 1.987236 0.998769 -1.202715 H 1.855490 -0.062399 -1.465940 H 2.739865 0.984059 -0.415861 H 1.025320 1.350489 -0.757588 Methanol-30water-NPT-pos-1_06145 FINAL SINGLE POINT ENERGY -115.609947967833 Magnitude (Debye) : 1.65033 O 2.365875 1.638730 -2.394472 H 2.502888 2.583373 -2.215734 C 1.989583 1.004054 -1.199867 H 1.843470 -0.057054 -1.449854 H 2.758579 0.978216 -0.424142 H 1.032330 1.355698 -0.761241 Methanol-30water-NPT-pos-1_06146 FINAL SINGLE POINT ENERGY -115.610362307714 Magnitude (Debye) : 1.62203 O 2.365631 1.649779 -2.382788 H 2.521485 2.577256 -2.214766 C 1.991531 1.008368 -1.196799 H 1.830861 -0.050359 -1.435035 H 2.779102 0.977351 -0.432615 H 1.044379 1.363763 -0.769299 Methanol-30water-NPT-pos-1_06147 FINAL SINGLE POINT ENERGY -115.610139024675 Magnitude (Debye) : 1.60114 O 2.365480 1.660788 -2.371460 H 2.539755 2.578376 -2.212031 C 1.993354 1.011726 -1.193393 H 1.818158 -0.043016 -1.422704 H 2.799543 0.981319 -0.441422 H 1.059000 1.375737 -0.779117 Methanol-30water-NPT-pos-1_06148 FINAL SINGLE POINT ENERGY -115.609717883170 Magnitude (Debye) : 1.58868 O 2.365423 1.671502 -2.360744 H 2.558242 2.590146 -2.206279 C 1.995380 1.014193 -1.189588 H 1.805834 -0.035883 -1.413824 H 2.818027 0.989629 -0.450593 H 1.073005 1.392653 -0.787693 Methanol-30water-NPT-pos-1_06149 FINAL SINGLE POINT ENERGY -115.609192990604 Magnitude (Debye) : 1.58353 O 2.365514 1.681996 -2.350815 H 2.576466 2.610534 -2.197200 C 1.997865 1.015895 -1.185364 H 1.794301 -0.029661 -1.408993 H 2.833074 1.001454 -0.459808 H 1.083710 1.415052 -0.792372 Methanol-30water-NPT-pos-1_06150 FINAL SINGLE POINT ENERGY -115.608403513536 Magnitude (Debye) : 1.58340 O 2.365855 1.692584 -2.341774 H 2.592962 2.633483 -2.185201 C 2.000874 1.017043 -1.180723 H 1.783887 -0.024606 -1.408369 H 2.843870 1.015697 -0.468296 H 1.090225 1.442436 -0.791537 Methanol-30water-NPT-pos-1_06151 FINAL SINGLE POINT ENERGY -115.607510857207 Magnitude (Debye) : 1.58636 O 2.366552 1.703602 -2.333666 H 2.606037 2.652534 -2.170910 C 2.004234 1.017924 -1.175673 H 1.774847 -0.020411 -1.411653 H 2.850364 1.031096 -0.474898 H 1.093906 1.473001 -0.784900 Methanol-30water-NPT-pos-1_06152 FINAL SINGLE POINT ENERGY -115.606927042320 Magnitude (Debye) : 1.59206 O 2.367670 1.715244 -2.326503 H 2.614518 2.663485 -2.154851 C 2.007615 1.018875 -1.170246 H 1.767386 -0.016299 -1.418156 H 2.853203 1.046342 -0.478275 H 1.097591 1.503949 -0.773244 Methanol-30water-NPT-pos-1_06153 FINAL SINGLE POINT ENERGY -115.606892111980 Magnitude (Debye) : 1.60185 O 2.369213 1.727503 -2.320267 H 2.618151 2.665421 -2.137307 C 2.010658 1.020229 -1.164504 H 1.761659 -0.011279 -1.426910 H 2.853467 1.060189 -0.477218 H 1.104256 1.532194 -0.757881 Methanol-30water-NPT-pos-1_06154 FINAL SINGLE POINT ENERGY -115.607262991303 Magnitude (Debye) : 1.61828 O 2.371122 1.740164 -2.314922 H 2.617699 2.660811 -2.118231 C 2.013095 1.022269 -1.158537 H 1.757753 -0.004476 -1.436809 H 2.852293 1.071530 -0.471002 H 1.115935 1.555086 -0.740178 Methanol-30water-NPT-pos-1_06155 FINAL SINGLE POINT ENERGY -115.607714726614 Magnitude (Debye) : 1.64370 O 2.373283 1.752844 -2.310420 H 2.614785 2.654948 -2.097184 C 2.014817 1.025202 -1.152440 H 1.755647 0.004589 -1.446762 H 2.850514 1.079431 -0.459682 H 1.133205 1.570897 -0.721247 Methanol-30water-NPT-pos-1_06156 FINAL SINGLE POINT ENERGY -115.608139894397 Magnitude (Debye) : 1.67865 O 2.375567 1.765106 -2.306700 H 2.611358 2.654187 -2.073506 C 2.015902 1.029154 -1.146303 H 1.755176 0.015834 -1.455819 H 2.848479 1.083151 -0.444196 H 1.155052 1.579083 -0.701765 Methanol-30water-NPT-pos-1_06157 FINAL SINGLE POINT ENERGY -115.608623834412 Magnitude (Debye) : 1.72065 O 2.377886 1.776658 -2.303652 H 2.608746 2.662757 -2.046941 C 2.016602 1.034162 -1.140210 H 1.756024 0.028610 -1.463271 H 2.846130 1.082165 -0.426215 H 1.178989 1.580352 -0.681877 Methanol-30water-NPT-pos-1_06158 FINAL SINGLE POINT ENERGY -115.608791365738 Magnitude (Debye) : 1.76454 O 2.380233 1.787516 -2.301075 H 2.606900 2.680070 -2.018459 C 2.017282 1.040175 -1.134259 H 1.757749 0.041853 -1.468689 H 2.843270 1.076209 -0.407804 H 1.201425 1.576519 -0.661202 Methanol-30water-NPT-pos-1_06159 FINAL SINGLE POINT ENERGY -115.608308845508 Magnitude (Debye) : 1.80410 O 2.382667 1.797965 -2.298665 H 2.604613 2.701321 -1.990382 C 2.018331 1.047071 -1.128562 H 1.759842 0.054365 -1.471898 H 2.839832 1.065331 -0.390999 H 1.218439 1.570026 -0.639070 Methanol-30water-NPT-pos-1_06160 FINAL SINGLE POINT ENERGY -115.607659027459 Magnitude (Debye) : 1.83384 O 2.385249 1.808353 -2.296081 H 2.600450 2.720651 -1.965570 C 2.020038 1.054694 -1.123232 H 1.761798 0.065150 -1.472910 H 2.836050 1.049934 -0.377466 H 1.227004 1.563124 -0.615094 Methanol-30water-NPT-pos-1_06161 FINAL SINGLE POINT ENERGY -115.607591081984 Magnitude (Debye) : 1.85032 O 2.388003 1.818918 -2.293013 H 2.593488 2.733873 -1.946434 C 2.022494 1.062905 -1.118336 H 1.763185 0.073722 -1.471839 H 2.832476 1.030789 -0.368270 H 1.226214 1.557044 -0.589871 Methanol-30water-NPT-pos-1_06162 FINAL SINGLE POINT ENERGY -115.608196393411 Magnitude (Debye) : 1.85269 O 2.390899 1.829721 -2.289237 H 2.583603 2.739631 -1.934311 C 2.025552 1.071590 -1.113872 H 1.763684 0.080250 -1.468849 H 2.829886 1.008993 -0.363806 H 1.217700 1.551745 -0.565273 Methanol-30water-NPT-pos-1_06163 FINAL SINGLE POINT ENERGY -115.608920864298 Magnitude (Debye) : 1.84275 O 2.393862 1.840628 -2.284640 H 2.571444 2.739612 -1.929207 C 2.028900 1.080636 -1.109782 H 1.763105 0.085496 -1.464164 H 2.829138 0.985880 -0.363857 H 1.204910 1.546410 -0.543992 Methanol-30water-NPT-pos-1_06164 FINAL SINGLE POINT ENERGY -115.609206539935 Magnitude (Debye) : 1.82446 O 2.396786 1.851333 -2.279224 H 2.558223 2.738219 -1.929813 C 2.032176 1.089891 -1.105998 H 1.761370 0.090559 -1.458118 H 2.830992 0.962898 -0.367761 H 1.191814 1.540209 -0.528648 Methanol-30water-NPT-pos-1_06165 FINAL SINGLE POINT ENERGY -115.609092872733 Magnitude (Debye) : 1.80269 O 2.399561 1.861432 -2.273092 H 2.545315 2.741458 -1.933945 C 2.035082 1.099163 -1.102478 H 1.758481 0.096522 -1.451213 H 2.835931 0.941490 -0.374649 H 1.181778 1.532841 -0.521016 Methanol-30water-NPT-pos-1_06166 FINAL SINGLE POINT ENERGY -115.609116636018 Magnitude (Debye) : 1.78139 O 2.402115 1.870578 -2.266383 H 2.533673 2.754450 -1.939567 C 2.037452 1.108240 -1.099218 H 1.754489 0.104139 -1.444143 H 2.844002 0.922995 -0.383675 H 1.176881 1.524727 -0.521588 Methanol-30water-NPT-pos-1_06167 FINAL SINGLE POINT ENERGY -115.609353965259 Magnitude (Debye) : 1.76223 O 2.404436 1.878672 -2.259185 H 2.523334 2.778346 -1.945964 C 2.039290 1.116914 -1.096255 H 1.749462 0.113639 -1.437763 H 2.854739 0.908567 -0.394143 H 1.177557 1.517001 -0.529425 Methanol-30water-NPT-pos-1_06168 FINAL SINGLE POINT ENERGY -115.609098664565 Magnitude (Debye) : 1.74429 O 2.406566 1.885924 -2.251524 H 2.513466 2.809346 -1.953916 C 2.040759 1.124994 -1.093672 H 1.743492 0.124692 -1.432999 H 2.867220 0.899104 -0.405510 H 1.182518 1.511390 -0.542236 Methanol-30water-NPT-pos-1_06169 FINAL SINGLE POINT ENERGY -115.608035084154 Magnitude (Debye) : 1.72501 O 2.408569 1.892710 -2.243418 H 2.502924 2.840901 -1.964649 C 2.042152 1.132318 -1.091590 H 1.736706 0.136546 -1.430718 H 2.880248 0.895188 -0.417286 H 1.189030 1.509977 -0.556715 Methanol-30water-NPT-pos-1_06170 FINAL SINGLE POINT ENERGY -115.606863960006 Magnitude (Debye) : 1.70169 O 2.410500 1.899393 -2.234948 H 2.490791 2.866806 -1.978748 C 2.043790 1.138767 -1.090139 H 1.729288 0.148281 -1.431584 H 2.892592 0.897018 -0.428906 H 1.193807 1.514747 -0.569284 Methanol-30water-NPT-pos-1_06171 FINAL SINGLE POINT ENERGY -115.606568302435 Magnitude (Debye) : 1.67284 O 2.412400 1.906200 -2.226275 H 2.476599 2.883081 -1.995817 C 2.045888 1.144298 -1.089400 H 1.721493 0.159148 -1.435897 H 2.903220 0.904387 -0.439652 H 1.194515 1.526908 -0.577163 Methanol-30water-NPT-pos-1_06172 FINAL SINGLE POINT ENERGY -115.607340515539 Magnitude (Debye) : 1.63877 O 2.414291 1.913188 -2.217627 H 2.460295 2.888671 -2.014664 C 2.048422 1.148962 -1.089340 H 1.713659 0.168828 -1.443489 H 2.911459 0.916694 -0.448640 H 1.191171 1.546255 -0.579295 Methanol-30water-NPT-pos-1_06173 FINAL SINGLE POINT ENERGY -115.608326179465 Magnitude (Debye) : 1.60198 O 2.416188 1.920228 -2.209273 H 2.442093 2.885623 -2.033619 C 2.051109 1.152908 -1.089816 H 1.706192 0.177516 -1.453706 H 2.917057 0.932988 -0.454891 H 1.186285 1.571061 -0.576453 Methanol-30water-NPT-pos-1_06174 FINAL SINGLE POINT ENERGY -115.608604101653 Magnitude (Debye) : 1.56729 O 2.418115 1.927026 -2.201498 H 2.422250 2.878897 -2.050885 C 2.053534 1.156342 -1.090624 H 1.699532 0.185772 -1.465490 H 2.920141 0.952068 -0.457478 H 1.183603 1.598601 -0.570520 Methanol-30water-NPT-pos-1_06175 FINAL SINGLE POINT ENERGY -115.608132668302 Magnitude (Debye) : 1.54131 O 2.420127 1.933198 -2.194579 H 2.400823 2.875136 -2.064875 C 2.055299 1.159488 -1.091559 H 1.694088 0.194222 -1.477558 H 2.921039 0.972592 -0.455721 H 1.186505 1.625945 -0.563556 Methanol-30water-NPT-pos-1_06176 FINAL SINGLE POINT ENERGY -115.607668653068 Magnitude (Debye) : 1.53047 O 2.422311 1.938445 -2.188737 H 2.377538 2.879695 -2.074589 C 2.056140 1.162550 -1.092440 H 1.690145 0.203264 -1.488602 H 2.920050 0.993198 -0.449397 H 1.196924 1.650590 -0.557155 Methanol-30water-NPT-pos-1_06177 FINAL SINGLE POINT ENERGY -115.607492959312 Magnitude (Debye) : 1.53829 O 2.424764 1.942762 -2.184118 H 2.351996 2.893242 -2.079805 C 2.055980 1.165693 -1.093111 H 1.687782 0.212857 -1.497476 H 2.917263 1.012603 -0.438877 H 1.214927 1.670854 -0.552143 Methanol-30water-NPT-pos-1_06178 FINAL SINGLE POINT ENERGY -115.607092484597 Magnitude (Debye) : 1.56348 O 2.427559 1.946454 -2.180798 H 2.324130 2.911225 -2.080886 C 2.054932 1.169032 -1.093450 H 1.686838 0.222474 -1.503321 H 2.912560 1.029663 -0.425143 H 1.238702 1.686100 -0.548479 Methanol-30water-NPT-pos-1_06179 FINAL SINGLE POINT ENERGY -115.606215544214 Magnitude (Debye) : 1.60030 O 2.430726 1.949961 -2.178796 H 2.294451 2.926841 -2.078407 C 2.053275 1.172618 -1.093378 H 1.686930 0.231202 -1.505628 H 2.905776 1.043417 -0.409649 H 1.264823 1.696817 -0.545294 Methanol-30water-NPT-pos-1_06180 FINAL SINGLE POINT ENERGY -115.605345442337 Magnitude (Debye) : 1.64115 O 2.434253 1.953643 -2.178091 H 2.263895 2.934373 -2.072961 C 2.051393 1.176430 -1.092877 H 1.687532 0.237978 -1.504207 H 2.896934 1.053129 -0.394069 H 1.288842 1.704478 -0.541117 Methanol-30water-NPT-pos-1_06181 FINAL SINGLE POINT ENERGY -115.605234582833 Magnitude (Debye) : 1.67937 O 2.438096 1.957676 -2.178618 H 2.233483 2.930887 -2.065146 C 2.049664 1.180389 -1.091977 H 1.688077 0.241917 -1.499112 H 2.886404 1.058331 -0.379998 H 1.306334 1.711008 -0.534427 Methanol-30water-NPT-pos-1_06182 FINAL SINGLE POINT ENERGY -115.606158510302 Magnitude (Debye) : 1.71113 O 2.442199 1.962026 -2.180268 H 2.203985 2.916625 -2.055599 C 2.048346 1.184405 -1.090715 H 1.688078 0.242621 -1.490532 H 2.874941 1.058873 -0.368687 H 1.314269 1.717894 -0.524511 Methanol-30water-NPT-pos-1_06183 FINAL SINGLE POINT ENERGY -115.607529337692 Magnitude (Debye) : 1.73630 O 2.446510 1.966462 -2.182899 H 2.175596 2.894851 -2.044962 C 2.047487 1.188424 -1.089093 H 1.687202 0.240361 -1.478728 H 2.863609 1.054954 -0.360866 H 1.312074 1.725380 -0.512188 Methanol-30water-NPT-pos-1_06184 FINAL SINGLE POINT ENERGY -115.608409769281 Magnitude (Debye) : 1.75824 O 2.451009 1.970607 -2.186361 H 2.147765 2.871177 -2.033791 C 2.046942 1.192439 -1.087068 H 1.685299 0.236041 -1.464034 H 2.853630 1.047114 -0.356680 H 1.301652 1.732392 -0.499781 Methanol-30water-NPT-pos-1_06185 FINAL SINGLE POINT ENERGY -115.608481510501 Magnitude (Debye) : 1.78210 O 2.455699 1.974055 -2.190500 H 2.119455 2.851740 -2.022539 C 2.046455 1.196455 -1.084599 H 1.682371 0.230970 -1.446908 H 2.846190 1.036181 -0.355769 H 1.286396 1.737215 -0.490275 Methanol-30water-NPT-pos-1_06186 FINAL SINGLE POINT ENERGY -115.608091886796 Magnitude (Debye) : 1.81190 O 2.460542 1.976540 -2.195146 H 2.090096 2.840340 -2.011827 C 2.045776 1.200447 -1.081684 H 1.678512 0.226520 -1.428007 H 2.842227 1.023194 -0.357467 H 1.269946 1.738337 -0.486287 Methanol-30water-NPT-pos-1_06187 FINAL SINGLE POINT ENERGY -115.607388308576 Magnitude (Debye) : 1.84838 O 2.465402 1.978062 -2.200095 H 2.060663 2.836513 -2.002789 C 2.044744 1.204344 -1.078385 H 1.673851 0.223795 -1.408221 H 2.842219 1.009339 -0.361072 H 1.255269 1.735032 -0.489346 Methanol-30water-NPT-pos-1_06188 FINAL SINGLE POINT ENERGY -115.606314895313 Magnitude (Debye) : 1.88858 O 2.470043 1.978821 -2.205118 H 2.033732 2.836480 -1.997018 C 2.043341 1.208031 -1.074821 H 1.668511 0.223387 -1.388663 H 2.846045 0.995887 -0.366067 H 1.244137 1.727607 -0.499593 Methanol-30water-NPT-pos-1_06189 FINAL SINGLE POINT ENERGY -115.605068042893 Magnitude (Debye) : 1.92710 O 2.474194 1.979063 -2.210000 H 2.012425 2.835804 -1.996070 C 2.041701 1.211354 -1.071161 H 1.662607 0.225274 -1.370594 H 2.852971 0.984141 -0.372216 H 1.236886 1.717435 -0.515754 Methanol-30water-NPT-pos-1_06190 FINAL SINGLE POINT ENERGY -115.604036623027 Magnitude (Debye) : 1.95782 O 2.477631 1.978945 -2.214571 H 1.999194 2.831423 -2.001021 C 2.040097 1.214131 -1.067620 H 1.656258 0.228879 -1.355308 H 2.861806 0.975338 -0.379477 H 1.232398 1.706815 -0.535355 Methanol-30water-NPT-pos-1_06191 FINAL SINGLE POINT ENERGY -115.603556083453 Magnitude (Debye) : 1.97590 O 2.480221 1.978483 -2.218725 H 1.995072 2.822469 -2.012278 C 2.038876 1.216173 -1.064443 H 1.649632 0.233254 -1.343981 H 2.871180 0.970516 -0.387813 H 1.228467 1.698584 -0.555207 Methanol-30water-NPT-pos-1_06192 FINAL SINGLE POINT ENERGY -115.603734100993 Magnitude (Debye) : 1.97894 O 2.481951 1.977550 -2.222431 H 1.999345 2.810444 -2.029565 C 2.038360 1.217337 -1.061875 H 1.642975 0.237393 -1.337505 H 2.879871 0.970386 -0.396995 H 1.222751 1.695392 -0.572240 Methanol-30water-NPT-pos-1_06193 FINAL SINGLE POINT ENERGY -115.604377555583 Magnitude (Debye) : 1.96738 O 2.482938 1.975884 -2.225724 H 2.009588 2.799080 -2.051996 C 2.038712 1.217584 -1.060113 H 1.636648 0.240553 -1.336338 H 2.887066 0.975222 -0.406471 H 1.214143 1.698783 -0.584470 Methanol-30water-NPT-pos-1_06194 FINAL SINGLE POINT ENERGY -115.605193295714 Magnitude (Debye) : 1.94398 O 2.483389 1.973151 -2.228685 H 2.022303 2.793441 -2.078317 C 2.039843 1.217022 -1.059275 H 1.631123 0.242495 -1.340404 H 2.892514 0.984818 -0.415349 H 1.203719 1.708576 -0.591550 Methanol-30water-NPT-pos-1_06195 FINAL SINGLE POINT ENERGY -115.606076685669 Magnitude (Debye) : 1.91287 O 2.483511 1.969081 -2.231404 H 2.034410 2.797653 -2.107382 C 2.041439 1.215885 -1.059419 H 1.626961 0.243525 -1.349094 H 2.896498 0.998523 -0.422512 H 1.194425 1.722997 -0.594525 Methanol-30water-NPT-pos-1_06196 FINAL SINGLE POINT ENERGY -115.606839771750 Magnitude (Debye) : 1.87851 O 2.483392 1.963654 -2.233947 H 2.044950 2.812003 -2.138508 C 2.043095 1.214468 -1.060570 H 1.624737 0.244310 -1.361353 H 2.899614 1.015349 -0.426855 H 1.189757 1.739446 -0.595056 Methanol-30water-NPT-pos-1_06197 FINAL SINGLE POINT ENERGY -115.607065206809 Magnitude (Debye) : 1.84477 O 2.482984 1.957150 -2.236366 H 2.055391 2.832096 -2.171267 C 2.044458 1.213061 -1.062740 H 1.624944 0.245575 -1.375851 H 2.902405 1.034134 -0.427611 H 1.192410 1.755349 -0.594697 Methanol-30water-NPT-pos-1_06198 FINAL SINGLE POINT ENERGY -115.606780096614 Magnitude (Debye) : 1.81391 O 2.482184 1.950007 -2.238739 H 2.068187 2.851145 -2.204954 C 2.045335 1.211904 -1.065914 H 1.627875 0.247792 -1.391174 H 2.904997 1.053698 -0.424648 H 1.203493 1.768758 -0.594473 Methanol-30water-NPT-pos-1_06199 FINAL SINGLE POINT ENERGY -115.606513091325 Magnitude (Debye) : 1.78602 O 2.480932 1.942635 -2.241180 H 2.085134 2.863048 -2.238429 C 2.045732 1.211162 -1.070030 H 1.633536 0.250973 -1.405994 H 2.906949 1.072922 -0.418603 H 1.222273 1.778674 -0.594708 Methanol-30water-NPT-pos-1_06200 FINAL SINGLE POINT ENERGY -115.606623349701 Magnitude (Debye) : 1.75934 O 2.479255 1.935296 -2.243830 H 2.106603 2.864237 -2.270353 C 2.045842 1.210919 -1.074986 H 1.641611 0.254606 -1.419206 H 2.907421 1.090773 -0.410759 H 1.246273 1.785174 -0.595010 Methanol-30water-NPT-pos-1_06201 FINAL SINGLE POINT ENERGY -115.606927296941 Magnitude (Debye) : 1.73128 O 2.477272 1.928063 -2.246842 H 2.131485 2.854399 -2.299540 C 2.045985 1.211182 -1.080656 H 1.651501 0.257754 -1.429986 H 2.905591 1.106289 -0.402724 H 1.271695 1.789314 -0.594398 Methanol-30water-NPT-pos-1_06202 FINAL SINGLE POINT ENERGY -115.606945121886 Magnitude (Debye) : 1.69983 O 2.475187 1.920809 -2.250362 H 2.157474 2.836694 -2.325244 C 2.046515 1.211909 -1.086913 H 1.662413 0.259295 -1.437784 H 2.901074 1.118610 -0.396038 H 1.294233 1.792716 -0.591651 Methanol-30water-NPT-pos-1_06203 FINAL SINGLE POINT ENERGY -115.606480145257 Magnitude (Debye) : 1.66498 O 2.473251 1.913234 -2.254512 H 2.181562 2.817339 -2.347314 C 2.047694 1.213044 -1.093618 H 1.673500 0.258253 -1.442240 H 2.894174 1.127036 -0.391838 H 1.310261 1.796784 -0.585943 Methanol-30water-NPT-pos-1_06204 FINAL SINGLE POINT ENERGY -115.605961967044 Magnitude (Debye) : 1.62927 O 2.471701 1.904971 -2.259380 H 2.200895 2.803686 -2.366090 C 2.049588 1.214564 -1.100600 H 1.683990 0.254142 -1.443102 H 2.885910 1.131102 -0.390656 H 1.317970 1.801853 -0.577538 Methanol-30water-NPT-pos-1_06205 FINAL SINGLE POINT ENERGY -115.605855323202 Magnitude (Debye) : 1.59740 O 2.470686 1.895822 -2.265045 H 2.213906 2.800433 -2.381883 C 2.052043 1.216481 -1.107642 H 1.693295 0.247179 -1.440176 H 2.877832 1.130649 -0.392383 H 1.317760 1.806879 -0.568054 Methanol-30water-NPT-pos-1_06206 FINAL SINGLE POINT ENERGY -115.605802117594 Magnitude (Debye) : 1.57458 O 2.470212 1.885939 -2.271605 H 2.220959 2.806509 -2.394360 C 2.054748 1.218802 -1.114503 H 1.701058 0.238289 -1.433373 H 2.871679 1.125866 -0.396409 H 1.311685 1.809932 -0.560027 Methanol-30water-NPT-pos-1_06207 FINAL SINGLE POINT ENERGY -115.605327846676 Magnitude (Debye) : 1.56439 O 2.470183 1.875760 -2.279166 H 2.223765 2.816050 -2.402556 C 2.057353 1.221472 -1.120949 H 1.707124 0.228866 -1.422796 H 2.868950 1.117304 -0.401927 H 1.302445 1.809091 -0.556082 Methanol-30water-NPT-pos-1_06208 FINAL SINGLE POINT ENERGY -115.604861385625 Magnitude (Debye) : 1.56734 O 2.470467 1.865770 -2.287805 H 2.224254 2.822233 -2.405493 C 2.059577 1.224342 -1.126782 H 1.711480 0.220404 -1.408844 H 2.870496 1.105854 -0.408293 H 1.292535 1.803158 -0.558186 Methanol-30water-NPT-pos-1_06209 FINAL SINGLE POINT ENERGY -115.605132092506 Magnitude (Debye) : 1.58138 O 2.470943 1.856310 -2.297529 H 2.223871 2.820277 -2.402746 C 2.061277 1.227177 -1.131845 H 1.714179 0.214113 -1.392256 H 2.876266 1.092717 -0.415297 H 1.283711 1.792021 -0.567231 Methanol-30water-NPT-pos-1_06210 FINAL SINGLE POINT ENERGY -115.606286599647 Magnitude (Debye) : 1.60339 O 2.471527 1.847509 -2.308269 H 2.223361 2.808609 -2.394662 C 2.062479 1.229678 -1.136043 H 1.715296 0.210633 -1.374099 H 2.885328 1.079320 -0.423186 H 1.276714 1.776733 -0.582868 Methanol-30water-NPT-pos-1_06211 FINAL SINGLE POINT ENERGY -115.607630162600 Magnitude (Debye) : 1.63058 O 2.472177 1.839280 -2.319896 H 2.222766 2.789001 -2.382308 C 2.063368 1.231518 -1.139372 H 1.714905 0.209880 -1.355672 H 2.896173 1.067187 -0.432449 H 1.271144 1.759412 -0.603573 Methanol-30water-NPT-pos-1_06212 FINAL SINGLE POINT ENERGY -115.608289834130 Magnitude (Debye) : 1.66133 O 2.472892 1.831350 -2.332244 H 2.221485 2.766167 -2.367214 C 2.064244 1.232389 -1.141930 H 1.713081 0.211062 -1.338372 H 2.907138 1.057764 -0.443475 H 1.265596 1.742916 -0.626933 Methanol-30water-NPT-pos-1_06213 FINAL SINGLE POINT ENERGY -115.608112438875 Magnitude (Debye) : 1.69494 O 2.473695 1.823346 -2.345131 H 2.218543 2.746423 -2.350991 C 2.065433 1.232043 -1.143911 H 1.709918 0.212870 -1.323510 H 2.916817 1.052236 -0.456255 H 1.258221 1.730256 -0.650248 Methanol-30water-NPT-pos-1_06214 FINAL SINGLE POINT ENERGY -115.607706490912 Magnitude (Debye) : 1.73072 O 2.474591 1.814966 -2.358384 H 2.213243 2.734947 -2.334988 C 2.067164 1.230345 -1.145555 H 1.705576 0.213854 -1.312143 H 2.924357 1.051384 -0.470208 H 1.247774 1.723747 -0.671357 Methanol-30water-NPT-pos-1_06215 FINAL SINGLE POINT ENERGY -115.607330321410 Magnitude (Debye) : 1.76719 O 2.475513 1.806159 -2.371830 H 2.205955 2.732794 -2.320288 C 2.069454 1.227302 -1.147093 H 1.700344 0.212874 -1.304920 H 2.929601 1.055495 -0.484176 H 1.234675 1.724263 -0.689324 Methanol-30water-NPT-pos-1_06216 FINAL SINGLE POINT ENERGY -115.606575239049 Magnitude (Debye) : 1.80228 O 2.476311 1.797158 -2.385283 H 2.198280 2.736407 -2.307990 C 2.072077 1.223047 -1.148736 H 1.694706 0.209463 -1.302008 H 2.933043 1.064366 -0.496572 H 1.221251 1.731039 -0.704497 Methanol-30water-NPT-pos-1_06217 FINAL SINGLE POINT ENERGY -115.605392739954 Magnitude (Debye) : 1.83402 O 2.476797 1.788315 -2.398526 H 2.192353 2.740081 -2.299355 C 2.074640 1.217782 -1.150673 H 1.689354 0.203947 -1.303102 H 2.935566 1.077377 -0.505703 H 1.210903 1.742148 -0.717960 Methanol-30water-NPT-pos-1_06218 FINAL SINGLE POINT ENERGY -115.604497880552 Magnitude (Debye) : 1.86119 O 2.476801 1.779920 -2.411338 H 2.189968 2.738841 -2.295635 C 2.076732 1.211714 -1.153087 H 1.685125 0.197240 -1.307513 H 2.937977 1.093636 -0.510213 H 1.206827 1.755246 -0.730837 Methanol-30water-NPT-pos-1_06219 FINAL SINGLE POINT ENERGY -115.604663098421 Magnitude (Debye) : 1.88317 O 2.476213 1.772107 -2.423517 H 2.192081 2.730014 -2.297822 C 2.078069 1.205027 -1.156130 H 1.682861 0.190457 -1.314318 H 2.940488 1.112125 -0.509541 H 1.211026 1.768232 -0.743841 Methanol-30water-NPT-pos-1_06220 FINAL SINGLE POINT ENERGY -115.605885857136 Magnitude (Debye) : 1.89974 O 2.475002 1.764824 -2.434914 H 2.198649 2.713754 -2.306457 C 2.078577 1.197880 -1.159911 H 1.683232 0.184484 -1.322519 H 2.942446 1.131776 -0.504171 H 1.223827 1.779662 -0.757092 Methanol-30water-NPT-pos-1_06221 FINAL SINGLE POINT ENERGY -115.607335787688 Magnitude (Debye) : 1.91060 O 2.473223 1.757834 -2.445451 H 2.208666 2.693103 -2.321483 C 2.078413 1.190425 -1.164495 H 1.686575 0.179657 -1.331185 H 2.942513 1.151472 -0.495546 H 1.243786 1.788972 -0.770122 Methanol-30water-NPT-pos-1_06222 FINAL SINGLE POINT ENERGY -115.608105297523 Magnitude (Debye) : 1.91516 O 2.470999 1.750746 -2.455122 H 2.220379 2.673567 -2.342235 C 2.077910 1.182817 -1.169915 H 1.692813 0.175631 -1.339549 H 2.939235 1.170032 -0.485661 H 1.267901 1.796512 -0.781974 Methanol-30water-NPT-pos-1_06223 FINAL SINGLE POINT ENERGY -115.608075893863 Magnitude (Debye) : 1.91247 O 2.468492 1.743124 -2.463976 H 2.231851 2.661429 -2.367660 C 2.077481 1.175227 -1.176195 H 1.701460 0.171462 -1.347068 H 2.931675 1.186247 -0.476538 H 1.292180 1.803311 -0.791452 Methanol-30water-NPT-pos-1_06224 FINAL SINGLE POINT ENERGY -115.607792004345 Magnitude (Debye) : 1.90134 O 2.465833 1.734693 -2.472082 H 2.241835 2.660487 -2.396741 C 2.077480 1.167850 -1.183343 H 1.711736 0.165911 -1.353407 H 2.919860 1.198986 -0.469762 H 1.312623 1.810463 -0.797524 Methanol-30water-NPT-pos-1_06225 FINAL SINGLE POINT ENERGY -115.607321623257 Magnitude (Debye) : 1.88079 O 2.463076 1.725511 -2.479503 H 2.250364 2.669227 -2.428694 C 2.078084 1.160915 -1.191336 H 1.722751 0.157921 -1.358394 H 2.904901 1.207329 -0.466193 H 1.326372 1.818292 -0.799832 Methanol-30water-NPT-pos-1_06226 FINAL SINGLE POINT ENERGY -115.606293820434 Magnitude (Debye) : 1.85074 O 2.460210 1.715930 -2.486307 H 2.258361 2.681478 -2.462686 C 2.079216 1.154676 -1.200096 H 1.733715 0.147094 -1.361952 H 2.888829 1.210695 -0.465867 H 1.332442 1.825751 -0.799002 Methanol-30water-NPT-pos-1_06227 FINAL SINGLE POINT ENERGY -115.604878625327 Magnitude (Debye) : 1.81248 O 2.457208 1.706375 -2.492580 H 2.266744 2.689893 -2.497543 C 2.080580 1.149351 -1.209489 H 1.744084 0.133968 -1.364061 H 2.874182 1.208915 -0.468139 H 1.331609 1.830595 -0.796534 Methanol-30water-NPT-pos-1_06228 FINAL SINGLE POINT ENERGY -115.603895611287 Magnitude (Debye) : 1.76878 O 2.454066 1.697162 -2.498431 H 2.275871 2.688984 -2.531820 C 2.081776 1.145061 -1.219345 H 1.753590 0.119925 -1.364778 H 2.863427 1.202232 -0.472048 H 1.325662 1.830191 -0.794310 Methanol-30water-NPT-pos-1_06229 FINAL SINGLE POINT ENERGY -115.604015243412 Magnitude (Debye) : 1.72329 O 2.450823 1.688415 -2.503984 H 2.285468 2.676502 -2.564076 C 2.082441 1.141799 -1.229457 H 1.762173 0.106767 -1.364293 H 2.858326 1.191242 -0.476845 H 1.316592 1.822430 -0.794050 Methanol-30water-NPT-pos-1_06230 FINAL SINGLE POINT ENERGY -115.605165905818 Magnitude (Debye) : 1.67960 O 2.447551 1.680056 -2.509363 H 2.294746 2.653795 -2.593163 C 2.082352 1.139438 -1.239587 H 1.769859 0.096158 -1.362980 H 2.859469 1.176801 -0.482443 H 1.306022 1.806302 -0.796917 Methanol-30water-NPT-pos-1_06231 FINAL SINGLE POINT ENERGY -115.606494399962 Magnitude (Debye) : 1.64089 O 2.444357 1.671806 -2.514684 H 2.302548 2.625691 -2.618470 C 2.081470 1.137763 -1.249475 H 1.776653 0.089140 -1.361399 H 2.866153 1.159960 -0.489548 H 1.294890 1.782117 -0.803310 Methanol-30water-NPT-pos-1_06232 FINAL SINGLE POINT ENERGY -115.607255793596 Magnitude (Debye) : 1.60974 O 2.441357 1.663253 -2.520043 H 2.307546 2.599566 -2.640027 C 2.079936 1.136506 -1.258874 H 1.782483 0.085843 -1.360262 H 2.876687 1.141931 -0.499366 H 1.283294 1.751462 -0.812811 Methanol-30water-NPT-pos-1_06233 FINAL SINGLE POINT ENERGY -115.607521596320 Magnitude (Debye) : 1.58793 O 2.438655 1.654012 -2.525523 H 2.308600 2.582655 -2.658269 C 2.078015 1.135372 -1.267594 H 1.787198 0.085429 -1.360364 H 2.888934 1.124031 -0.513059 H 1.270514 1.716933 -0.824285 Methanol-30water-NPT-pos-1_06234 FINAL SINGLE POINT ENERGY -115.607595583366 Magnitude (Debye) : 1.57582 O 2.436303 1.643970 -2.531228 H 2.305240 2.578026 -2.673388 C 2.076014 1.134073 -1.275521 H 1.790617 0.086281 -1.362501 H 2.900854 1.107599 -0.531229 H 1.255347 1.681638 -0.836174 Methanol-30water-NPT-pos-1_06235 FINAL SINGLE POINT ENERGY -115.607249994570 Magnitude (Debye) : 1.57199 O 2.434279 1.633412 -2.537298 H 2.297854 2.582571 -2.684828 C 2.074184 1.132360 -1.282616 H 1.792611 0.086436 -1.367357 H 2.910910 1.093874 -0.553605 H 1.236794 1.648477 -0.847005 Methanol-30water-NPT-pos-1_06236 FINAL SINGLE POINT ENERGY -115.606386321055 Magnitude (Debye) : 1.57414 O 2.432502 1.622865 -2.543880 H 2.287386 2.589335 -2.691577 C 2.072609 1.130039 -1.288886 H 1.793199 0.084181 -1.375390 H 2.918302 1.083864 -0.578964 H 1.214927 1.619453 -0.855939 Methanol-30water-NPT-pos-1_06237 FINAL SINGLE POINT ENERGY -115.605505387760 Magnitude (Debye) : 1.58061 O 2.430859 1.612843 -2.551068 H 2.274863 2.591465 -2.692897 C 2.071165 1.126959 -1.294376 H 1.792629 0.078617 -1.386713 H 2.923051 1.078243 -0.605255 H 1.191352 1.595375 -0.863057 Methanol-30water-NPT-pos-1_06238 FINAL SINGLE POINT ENERGY -115.605223725559 Magnitude (Debye) : 1.59140 O 2.429238 1.603698 -2.558884 H 2.261103 2.584671 -2.688789 C 2.069556 1.122981 -1.299175 H 1.791417 0.069941 -1.401030 H 2.925882 1.077294 -0.629916 H 1.168889 1.576097 -0.869190 Methanol-30water-NPT-pos-1_06239 FINAL SINGLE POINT ENERGY -115.605736934777 Magnitude (Debye) : 1.60765 O 2.427544 1.595562 -2.567272 H 2.246566 2.568054 -2.680064 C 2.067433 1.117966 -1.303430 H 1.790289 0.059292 -1.417624 H 2.927866 1.080925 -0.650368 H 1.150640 1.561022 -0.875454 Methanol-30water-NPT-pos-1_06240 FINAL SINGLE POINT ENERGY -115.606724592104 Magnitude (Debye) : 1.63074 O 2.425718 1.588340 -2.576115 H 2.231251 2.544186 -2.668193 C 2.064529 1.111772 -1.307329 H 1.790047 0.048262 -1.435438 H 2.929840 1.088745 -0.664611 H 1.139029 1.549552 -0.882781 Methanol-30water-NPT-pos-1_06241 FINAL SINGLE POINT ENERGY -115.607638859393 Magnitude (Debye) : 1.66156 O 2.423749 1.581737 -2.585256 H 2.214617 2.518633 -2.655021 C 2.060771 1.104291 -1.311074 H 1.791402 0.038301 -1.453201 H 2.931817 1.100144 -0.671748 H 1.135146 1.541356 -0.891631 Methanol-30water-NPT-pos-1_06242 FINAL SINGLE POINT ENERGY -115.608279206039 Magnitude (Debye) : 1.69981 O 2.421671 1.575360 -2.594528 H 2.195709 2.498281 -2.642324 C 2.056325 1.095472 -1.314849 H 1.794822 0.030246 -1.469608 H 2.932760 1.114339 -0.672166 H 1.138492 1.536452 -0.901888 Methanol-30water-NPT-pos-1_06243 FINAL SINGLE POINT ENERGY -115.608813706490 Magnitude (Debye) : 1.74318 O 2.419522 1.568925 -2.603782 H 2.173783 2.488015 -2.631415 C 2.051562 1.085351 -1.318808 H 1.800430 0.024047 -1.483492 H 2.930905 1.130386 -0.667302 H 1.147069 1.535177 -0.912923 Methanol-30water-NPT-pos-1_06244 FINAL SINGLE POINT ENERGY -115.609059615388 Magnitude (Debye) : 1.78729 O 2.417284 1.562456 -2.612889 H 2.149188 2.487556 -2.623100 C 2.046952 1.074067 -1.323071 H 1.807976 0.018742 -1.493959 H 2.924444 1.147196 -0.659131 H 1.157862 1.538000 -0.923812 Methanol-30water-NPT-pos-1_06245 FINAL SINGLE POINT ENERGY -115.608656333956 Magnitude (Debye) : 1.82672 O 2.414855 1.556263 -2.621725 H 2.123595 2.491713 -2.617945 C 2.042926 1.061864 -1.327718 H 1.816873 0.012671 -1.500465 H 2.912199 1.163616 -0.649624 H 1.167717 1.545147 -0.933728 Methanol-30water-NPT-pos-1_06246 FINAL SINGLE POINT ENERGY -115.607871079705 Magnitude (Debye) : 1.85677 O 2.412100 1.550726 -2.630159 H 2.099244 2.493744 -2.616483 C 2.039745 1.049085 -1.332775 H 1.826325 0.003944 -1.502803 H 2.894043 1.178557 -0.640341 H 1.174393 1.556113 -0.942378 Methanol-30water-NPT-pos-1_06247 FINAL SINGLE POINT ENERGY -115.607301254611 Magnitude (Debye) : 1.87484 O 2.408911 1.546099 -2.638064 H 2.077999 2.488527 -2.619186 C 2.037428 1.036134 -1.338226 H 1.835515 -0.008882 -1.501024 H 2.871025 1.191127 -0.632206 H 1.177218 1.569313 -0.950257 Methanol-30water-NPT-pos-1_06248 FINAL SINGLE POINT ENERGY -115.607170805279 Magnitude (Debye) : 1.88093 O 2.405252 1.542415 -2.645341 H 2.060737 2.474073 -2.626329 C 2.035773 1.023406 -1.344031 H 1.843786 -0.026146 -1.495349 H 2.845216 1.200728 -0.625448 H 1.176930 1.582192 -0.958509 Methanol-30water-NPT-pos-1_06249 FINAL SINGLE POINT ENERGY -115.607113942027 Magnitude (Debye) : 1.87746 O 2.401181 1.539471 -2.651923 H 2.047046 2.451915 -2.637901 C 2.034446 1.011212 -1.350165 H 1.850761 -0.046780 -1.486110 H 2.819329 1.207094 -0.619727 H 1.174889 1.591786 -0.968484 Methanol-30water-NPT-pos-1_06250 FINAL SINGLE POINT ENERGY -115.606633243291 Magnitude (Debye) : 1.86845 O 2.396852 1.536844 -2.657778 H 2.035138 2.426863 -2.653609 C 2.033100 0.999734 -1.356619 H 1.856343 -0.068564 -1.473795 H 2.796143 1.210237 -0.614449 H 1.172252 1.595422 -0.981261 Methanol-30water-NPT-pos-1_06251 FINAL SINGLE POINT ENERGY -115.605834202160 Magnitude (Debye) : 1.85801 O 2.392492 1.533989 -2.662905 H 2.022229 2.405665 -2.672999 C 2.031471 0.989046 -1.363384 H 1.860637 -0.088830 -1.459120 H 2.777867 1.210332 -0.609225 H 1.169468 1.591254 -0.997340 Methanol-30water-NPT-pos-1_06252 FINAL SINGLE POINT ENERGY -115.605449738642 Magnitude (Debye) : 1.84866 O 2.388323 1.530443 -2.667330 H 2.005774 2.393852 -2.695577 C 2.029447 0.979156 -1.370417 H 1.863856 -0.105269 -1.443074 H 2.765642 1.207585 -0.604274 H 1.166117 1.578529 -1.016522 Methanol-30water-NPT-pos-1_06253 FINAL SINGLE POINT ENERGY -115.605584883182 Magnitude (Debye) : 1.84061 O 2.384446 1.526065 -2.671104 H 1.985162 2.392038 -2.720736 C 2.027067 0.970049 -1.377623 H 1.866250 -0.116549 -1.426889 H 2.759392 1.202190 -0.600533 H 1.160993 1.557636 -1.037929 Methanol-30water-NPT-pos-1_06254 FINAL SINGLE POINT ENERGY -115.605503765022 Magnitude (Debye) : 1.83188 O 2.380808 1.521077 -2.674315 H 1.962297 2.395304 -2.747478 C 2.024492 0.961714 -1.384872 H 1.868062 -0.122642 -1.411955 H 2.758048 1.194389 -0.599401 H 1.152354 1.529949 -1.060172 Methanol-30water-NPT-pos-1_06255 FINAL SINGLE POINT ENERGY -115.604988492270 Magnitude (Debye) : 1.81935 O 2.377268 1.515864 -2.677089 H 1.940347 2.396479 -2.774350 C 2.021930 0.954155 -1.392023 H 1.869525 -0.124837 -1.399693 H 2.759980 1.184601 -0.602260 H 1.138414 1.497445 -1.081631 Methanol-30water-NPT-pos-1_06256 FINAL SINGLE POINT ENERGY -115.604673415566 Magnitude (Debye) : 1.80032 O 2.373703 1.510742 -2.679567 H 1.922065 2.389793 -2.799740 C 2.019546 0.947407 -1.398953 H 1.870870 -0.125431 -1.391431 H 2.763473 1.173503 -0.609996 H 1.118074 1.462142 -1.100848 Methanol-30water-NPT-pos-1_06257 FINAL SINGLE POINT ENERGY -115.605106006612 Magnitude (Debye) : 1.77406 O 2.370066 1.505844 -2.681882 H 1.908789 2.372723 -2.822295 C 2.017373 0.941526 -1.405567 H 1.872374 -0.127076 -1.388292 H 2.767108 1.162034 -0.622682 H 1.091684 1.425548 -1.116890 Methanol-30water-NPT-pos-1_06258 FINAL SINGLE POINT ENERGY -115.606011816330 Magnitude (Debye) : 1.74273 O 2.366407 1.501092 -2.684131 H 1.900058 2.346446 -2.841276 C 2.015264 0.936542 -1.411812 H 1.874422 -0.131915 -1.391118 H 2.770013 1.151307 -0.639472 H 1.061363 1.388455 -1.129489 Methanol-30water-NPT-pos-1_06259 FINAL SINGLE POINT ENERGY -115.606576110614 Magnitude (Debye) : 1.71124 O 2.362874 1.496213 -2.686357 H 1.893556 2.315594 -2.856804 C 2.012924 0.932388 -1.417688 H 1.877553 -0.140800 -1.400416 H 2.771953 1.142458 -0.658690 H 1.030559 1.351167 -1.138925 Methanol-30water-NPT-pos-1_06260 FINAL SINGLE POINT ENERGY -115.606472151449 Magnitude (Debye) : 1.68584 O 2.359685 1.490811 -2.688554 H 1.885579 2.287071 -2.869851 C 2.009997 0.928859 -1.423249 H 1.882449 -0.153011 -1.416306 H 2.773214 1.136467 -0.678137 H 1.003054 1.313931 -1.145741 Methanol-30water-NPT-pos-1_06261 FINAL SINGLE POINT ENERGY -115.606388266110 Magnitude (Debye) : 1.67189 O 2.357040 1.484553 -2.690698 H 1.872576 2.267161 -2.881679 C 2.006183 0.925629 -1.428590 H 1.889841 -0.166606 -1.438464 H 2.774267 1.133993 -0.695578 H 0.981962 1.277238 -1.150488 Methanol-30water-NPT-pos-1_06262 FINAL SINGLE POINT ENERGY -115.606827197074 Magnitude (Debye) : 1.67181 O 2.354974 1.477403 -2.692814 H 1.853502 2.257754 -2.892801 C 2.001345 0.922319 -1.433814 H 1.900366 -0.179182 -1.466088 H 2.775296 1.135240 -0.709295 H 0.969022 1.241923 -1.153566 Methanol-30water-NPT-pos-1_06263 FINAL SINGLE POINT ENERGY -115.607231940607 Magnitude (Debye) : 1.68383 O 2.353302 1.469695 -2.695017 H 1.830819 2.255213 -2.902434 C 1.995566 0.918578 -1.439002 H 1.914431 -0.188643 -1.497918 H 2.775821 1.139911 -0.718497 H 0.964253 1.209099 -1.155144 Methanol-30water-NPT-pos-1_06264 FINAL SINGLE POINT ENERGY -115.607157506819 Magnitude (Debye) : 1.70229 O 2.351714 1.461944 -2.697465 H 1.808927 2.253279 -2.909117 C 1.989162 0.914126 -1.444203 H 1.932120 -0.193754 -1.532329 H 2.774656 1.147269 -0.723387 H 0.965916 1.180021 -1.155148 Methanol-30water-NPT-pos-1_06265 FINAL SINGLE POINT ENERGY -115.606948304784 Magnitude (Debye) : 1.72027 O 2.349923 1.454616 -2.700295 H 1.791824 2.246689 -2.911702 C 1.982628 0.908791 -1.449443 H 1.953170 -0.194404 -1.567461 H 2.770263 1.156295 -0.724877 H 0.970819 1.155883 -1.153317 Methanol-30water-NPT-pos-1_06266 FINAL SINGLE POINT ENERGY -115.607111909810 Magnitude (Debye) : 1.73258 O 2.347753 1.447999 -2.703585 H 1.781695 2.233058 -2.909911 C 1.976517 0.902506 -1.454736 H 1.976988 -0.191612 -1.601374 H 2.761279 1.165901 -0.724131 H 0.975113 1.137563 -1.149381 Methanol-30water-NPT-pos-1_06267 FINAL SINGLE POINT ENERGY -115.607644832779 Magnitude (Debye) : 1.73727 O 2.345170 1.442169 -2.707339 H 1.778399 2.213362 -2.904467 C 1.971294 0.895316 -1.460093 H 2.002719 -0.187286 -1.632192 H 2.746985 1.175127 -0.722160 H 0.975580 1.125342 -1.143387 Methanol-30water-NPT-pos-1_06268 FINAL SINGLE POINT ENERGY -115.607955383383 Magnitude (Debye) : 1.73570 O 2.342288 1.436992 -2.711491 H 1.779444 2.191743 -2.896950 C 1.967197 0.887354 -1.465500 H 2.029344 -0.183780 -1.658232 H 2.727548 1.183289 -0.719563 H 0.970913 1.118673 -1.136066 Methanol-30water-NPT-pos-1_06269 FINAL SINGLE POINT ENERGY -115.607648351646 Magnitude (Debye) : 1.73174 O 2.339322 1.432180 -2.715931 H 1.780650 2.174470 -2.889391 C 1.964192 0.878803 -1.470915 H 2.055769 -0.183284 -1.678085 H 2.704026 1.190055 -0.716447 H 0.962154 1.116180 -1.128966 Methanol-30water-NPT-pos-1_06270 FINAL SINGLE POINT ENERGY -115.607154311282 Magnitude (Debye) : 1.72996 O 2.336480 1.427443 -2.720542 H 1.778052 2.167339 -2.883497 C 1.962043 0.869845 -1.476289 H 2.080916 -0.187205 -1.690671 H 2.678165 1.195438 -0.712497 H 0.951948 1.115915 -1.124176 Methanol-30water-NPT-pos-1_06271 FINAL SINGLE POINT ENERGY -115.606920381666 Magnitude (Debye) : 1.73343 O 2.333803 1.422704 -2.725266 H 1.770555 2.172172 -2.879800 C 1.960450 0.860616 -1.481590 H 2.103777 -0.195783 -1.695282 H 2.652028 1.199702 -0.707207 H 0.943215 1.115762 -1.123798 Methanol-30water-NPT-pos-1_06272 FINAL SINGLE POINT ENERGY -115.606659321017 Magnitude (Debye) : 1.74245 O 2.331108 1.418173 -2.730109 H 1.760879 2.185547 -2.877520 C 1.959170 0.851198 -1.486807 H 2.123463 -0.208096 -1.691640 H 2.627534 1.203194 -0.700230 H 0.938054 1.113810 -1.129456 Methanol-30water-NPT-pos-1_06273 FINAL SINGLE POINT ENERGY -115.606292481744 Magnitude (Debye) : 1.75474 O 2.328111 1.414198 -2.735099 H 1.753627 2.201261 -2.875293 C 1.958087 0.841637 -1.491932 H 2.139265 -0.222444 -1.679974 H 2.606052 1.206154 -0.691729 H 0.937174 1.108614 -1.141995 Methanol-30water-NPT-pos-1_06274 FINAL SINGLE POINT ENERGY -115.606315933799 Magnitude (Debye) : 1.76670 O 2.324589 1.411055 -2.740247 H 1.752699 2.213713 -2.871944 C 1.957233 0.831975 -1.496938 H 2.150731 -0.236917 -1.661063 H 2.588198 1.208602 -0.682550 H 0.939770 1.099335 -1.161373 Methanol-30water-NPT-pos-1_06275 FINAL SINGLE POINT ENERGY -115.607066603153 Magnitude (Debye) : 1.77490 O 2.320466 1.408834 -2.745518 H 1.759913 2.219843 -2.866811 C 1.956755 0.822273 -1.501777 H 2.157739 -0.249921 -1.636222 H 2.573886 1.210355 -0.674089 H 0.943692 1.085773 -1.186702 Methanol-30water-NPT-pos-1_06276 FINAL SINGLE POINT ENERGY -115.608214917910 Magnitude (Debye) : 1.77734 O 2.315822 1.407409 -2.750850 H 1.774695 2.219764 -2.859756 C 1.956863 0.812620 -1.506393 H 2.160558 -0.260559 -1.607217 H 2.562549 1.211172 -0.667935 H 0.945922 1.068286 -1.216443 Methanol-30water-NPT-pos-1_06277 FINAL SINGLE POINT ENERGY -115.609057187516 Magnitude (Debye) : 1.77425 O 2.310882 1.406448 -2.756155 H 1.794350 2.216727 -2.851044 C 1.957735 0.803146 -1.510742 H 2.159848 -0.268788 -1.576118 H 2.553421 1.210937 -0.665425 H 0.943470 1.047556 -1.248752 Methanol-30water-NPT-pos-1_06278 FINAL SINGLE POINT ENERGY -115.609222805568 Magnitude (Debye) : 1.76775 O 2.305951 1.405471 -2.761343 H 1.814899 2.216283 -2.841108 C 1.959416 0.794021 -1.514799 H 2.156598 -0.275343 -1.545111 H 2.545755 1.209807 -0.667293 H 0.934560 1.024272 -1.281878 Methanol-30water-NPT-pos-1_06279 FINAL SINGLE POINT ENERGY -115.608954187349 Magnitude (Debye) : 1.76066 O 2.301305 1.404006 -2.766342 H 1.832769 2.223950 -2.830184 C 1.961736 0.785434 -1.518566 H 2.152003 -0.281417 -1.516304 H 2.538989 1.208279 -0.673473 H 0.919605 0.998879 -1.314411 Methanol-30water-NPT-pos-1_06280 FINAL SINGLE POINT ENERGY -115.608405016205 Magnitude (Debye) : 1.75542 O 2.297069 1.401816 -2.771125 H 1.846815 2.241749 -2.818039 C 1.964327 0.777554 -1.522090 H 2.147312 -0.288162 -1.491585 H 2.532842 1.207166 -0.683068 H 0.901228 0.971608 -1.345257 Methanol-30water-NPT-pos-1_06281 FINAL SINGLE POINT ENERGY -115.607191801817 Magnitude (Debye) : 1.75381 O 2.293174 1.399015 -2.775704 H 1.858889 2.266464 -2.804114 C 1.966721 0.770474 -1.525473 H 2.143707 -0.296179 -1.472529 H 2.527319 1.207472 -0.694531 H 0.883281 0.942698 -1.373439 Methanol-30water-NPT-pos-1_06282 FINAL SINGLE POINT ENERGY -115.605389132692 Magnitude (Debye) : 1.75663 O 2.289458 1.395950 -2.780105 H 1.872269 2.291618 -2.787998 C 1.968483 0.764181 -1.528861 H 2.142225 -0.305256 -1.460347 H 2.522577 1.210155 -0.706036 H 0.869500 0.912615 -1.397965 Methanol-30water-NPT-pos-1_06283 FINAL SINGLE POINT ENERGY -115.603928551012 Magnitude (Debye) : 1.76345 O 2.285777 1.392981 -2.784336 H 1.889685 2.310911 -2.769752 C 1.969312 0.758574 -1.532393 H 2.143747 -0.314441 -1.455845 H 2.518690 1.215828 -0.716004 H 0.862468 0.882120 -1.417848 Methanol-30water-NPT-pos-1_06284 FINAL SINGLE POINT ENERGY -115.603697983837 Magnitude (Debye) : 1.77278 O 2.282064 1.390336 -2.788381 H 1.912372 2.320460 -2.749880 C 1.969100 0.753513 -1.536170 H 2.149011 -0.322407 -1.459383 H 2.515404 1.224486 -0.723588 H 0.863054 0.852195 -1.432201 Methanol-30water-NPT-pos-1_06285 FINAL SINGLE POINT ENERGY -115.604742374381 Magnitude (Debye) : 1.78271 O 2.278327 1.388059 -2.792201 H 1.939994 2.319640 -2.729135 C 1.967952 0.748872 -1.540223 H 2.158616 -0.327895 -1.470849 H 2.512056 1.235395 -0.728879 H 0.870229 0.823901 -1.440347 Methanol-30water-NPT-pos-1_06286 FINAL SINGLE POINT ENERGY -115.606263643505 Magnitude (Debye) : 1.79152 O 2.274632 1.386001 -2.795756 H 1.970961 2.311177 -2.708263 C 1.966163 0.744577 -1.544536 H 2.173003 -0.330080 -1.489673 H 2.507726 1.247233 -0.732732 H 0.881207 0.798199 -1.441891 Methanol-30water-NPT-pos-1_06287 FINAL SINGLE POINT ENERGY -115.607438438936 Magnitude (Debye) : 1.79810 O 2.271069 1.383853 -2.799013 H 2.003011 2.300610 -2.687738 C 1.964153 0.740605 -1.549078 H 2.192404 -0.328739 -1.514875 H 2.501559 1.258416 -0.736315 H 0.892020 0.775779 -1.436755 Methanol-30water-NPT-pos-1_06288 FINAL SINGLE POINT ENERGY -115.608317906937 Magnitude (Debye) : 1.80210 O 2.267704 1.381262 -2.801955 H 2.034045 2.294529 -2.667709 C 1.962346 0.736973 -1.553828 H 2.216765 -0.324229 -1.545150 H 2.493076 1.267478 -0.740617 H 0.898711 0.756921 -1.425217 Methanol-30water-NPT-pos-1_06289 FINAL SINGLE POINT ENERGY -115.609313523189 Magnitude (Debye) : 1.80387 O 2.264524 1.378035 -2.804576 H 2.063033 2.297312 -2.648349 C 1.961034 0.733702 -1.558790 H 2.245662 -0.317276 -1.578966 H 2.482377 1.273387 -0.746109 H 0.898927 0.741448 -1.408004 Methanol-30water-NPT-pos-1_06290 FINAL SINGLE POINT ENERGY -115.610049012675 Magnitude (Debye) : 1.80409 O 2.261430 1.374317 -2.806849 H 2.090313 2.308349 -2.630423 C 1.960283 0.730786 -1.563982 H 2.278234 -0.308682 -1.614640 H 2.470180 1.275716 -0.752596 H 0.893068 0.728802 -1.386421 Methanol-30water-NPT-pos-1_06291 FINAL SINGLE POINT ENERGY -115.609729906842 Magnitude (Debye) : 1.80303 O 2.258288 1.370547 -2.808728 H 2.116899 2.322613 -2.615418 C 1.959953 0.728159 -1.569418 H 2.313172 -0.299067 -1.650396 H 2.457719 1.274663 -0.759273 H 0.884070 0.718196 -1.362379 Methanol-30water-NPT-pos-1_06292 FINAL SINGLE POINT ENERGY -115.608387817273 Magnitude (Debye) : 1.80007 O 2.254991 1.367253 -2.810175 H 2.143522 2.333906 -2.605020 C 1.959814 0.725689 -1.575091 H 2.348791 -0.288771 -1.684418 H 2.446510 1.270907 -0.764958 H 0.876009 0.708764 -1.338212 Methanol-30water-NPT-pos-1_06293 FINAL SINGLE POINT ENERGY -115.606901192688 Magnitude (Debye) : 1.79383 O 2.251482 1.364854 -2.811191 H 2.170198 2.337752 -2.600470 C 1.959674 0.723200 -1.580956 H 2.383189 -0.277943 -1.714916 H 2.438043 1.265336 -0.768483 H 0.872535 0.699671 -1.316321 Methanol-30water-NPT-pos-1_06294 FINAL SINGLE POINT ENERGY -115.606046557375 Magnitude (Debye) : 1.78276 O 2.247750 1.363566 -2.811829 H 2.196338 2.332752 -2.602184 C 1.959465 0.720521 -1.586918 H 2.414488 -0.266781 -1.740247 H 2.433443 1.258713 -0.769153 H 0.875858 0.690173 -1.298804 Methanol-30water-NPT-pos-1_06295 FINAL SINGLE POINT ENERGY -115.605866285449 Magnitude (Debye) : 1.76602 O 2.243808 1.363374 -2.812201 H 2.221076 2.320920 -2.609627 C 1.959272 0.717538 -1.592823 H 2.441089 -0.255759 -1.759070 H 2.433231 1.251430 -0.767081 H 0.886329 0.679662 -1.287159 Methanol-30water-NPT-pos-1_06296 FINAL SINGLE POINT ENERGY -115.605837050539 Magnitude (Debye) : 1.74440 O 2.239680 1.364048 -2.812470 H 2.243631 2.307328 -2.621392 C 1.959333 0.714220 -1.598475 H 2.461905 -0.245760 -1.770519 H 2.437262 1.243453 -0.763237 H 0.902391 0.667680 -1.282080 Methanol-30water-NPT-pos-1_06297 FINAL SINGLE POINT ENERGY -115.605685149212 Magnitude (Debye) : 1.72058 O 2.235379 1.365222 -2.812821 H 2.263568 2.298652 -2.635573 C 1.960009 0.710622 -1.603668 H 2.476487 -0.238050 -1.774318 H 2.444831 1.234488 -0.759148 H 0.920795 0.653926 -1.283371 Methanol-30water-NPT-pos-1_06298 FINAL SINGLE POINT ENERGY -115.605742038084 Magnitude (Debye) : 1.69800 O 2.230915 1.366585 -2.813412 H 2.280816 2.300119 -2.650434 C 1.961713 0.706862 -1.608226 H 2.485038 -0.234111 -1.770845 H 2.454892 1.224236 -0.756426 H 0.937220 0.638267 -1.290034 Methanol-30water-NPT-pos-1_06299 FINAL SINGLE POINT ENERGY -115.606236740104 Magnitude (Debye) : 1.67925 O 2.226315 1.368087 -2.814344 H 2.295322 2.312187 -2.665019 C 1.964811 0.703084 -1.612023 H 2.488277 -0.235335 -1.761096 H 2.466288 1.212616 -0.756324 H 0.947484 0.620771 -1.300637 Methanol-30water-NPT-pos-1_06300 FINAL SINGLE POINT ENERGY -115.606881311411 Magnitude (Debye) : 1.66508 O 2.221648 1.369962 -2.815656 H 2.306672 2.330154 -2.679080 C 1.969486 0.699408 -1.614976 H 2.487174 -0.242626 -1.746549 H 2.477947 1.199899 -0.759418 H 0.949220 0.601802 -1.313880 Methanol-30water-NPT-pos-1_06301 FINAL SINGLE POINT ENERGY -115.607373716101 Magnitude (Debye) : 1.65474 O 2.217014 1.372544 -2.817361 H 2.314108 2.347179 -2.692515 C 1.975649 0.695867 -1.617034 H 2.482629 -0.256000 -1.728967 H 2.489046 1.186752 -0.765465 H 0.943104 0.582135 -1.329018 Methanol-30water-NPT-pos-1_06302 FINAL SINGLE POINT ENERGY -115.607681979271 Magnitude (Debye) : 1.64681 O 2.212520 1.376056 -2.819457 H 2.316870 2.357680 -2.704971 C 1.982956 0.692375 -1.618193 H 2.475255 -0.274358 -1.710203 H 2.499131 1.174197 -0.773403 H 0.932638 0.562971 -1.345807 Methanol-30water-NPT-pos-1_06303 FINAL SINGLE POINT ENERGY -115.607852555606 Magnitude (Debye) : 1.64016 O 2.208248 1.380511 -2.821929 H 2.314521 2.359144 -2.715785 C 1.990929 0.688744 -1.618524 H 2.465398 -0.295596 -1.692050 H 2.508149 1.163466 -0.781546 H 0.922612 0.545757 -1.364067 Methanol-30water-NPT-pos-1_06304 FINAL SINGLE POINT ENERGY -115.607854262035 Magnitude (Debye) : 1.63499 O 2.204248 1.385683 -2.824748 H 2.307135 2.352653 -2.724099 C 1.999097 0.684744 -1.618172 H 2.453353 -0.317068 -1.676138 H 2.516345 1.155752 -0.787994 H 0.917371 0.531917 -1.383304 Methanol-30water-NPT-pos-1_06305 FINAL SINGLE POINT ENERGY -115.607567702154 Magnitude (Debye) : 1.63350 O 2.200536 1.391137 -2.827870 H 2.295298 2.342659 -2.728961 C 2.007090 0.680195 -1.617329 H 2.439643 -0.336213 -1.663845 H 2.523999 1.151874 -0.791227 H 0.919641 0.522590 -1.402570 Methanol-30water-NPT-pos-1_06306 FINAL SINGLE POINT ENERGY -115.607057984310 Magnitude (Debye) : 1.63906 O 2.197109 1.396317 -2.831238 H 2.279904 2.335723 -2.729457 C 2.014700 0.675039 -1.616181 H 2.425197 -0.351130 -1.656225 H 2.531130 1.151969 -0.790659 H 0.929989 0.518462 -1.420536 Methanol-30water-NPT-pos-1_06307 FINAL SINGLE POINT ENERGY -115.606670267352 Magnitude (Debye) : 1.65401 O 2.193973 1.400738 -2.834781 H 2.261709 2.337581 -2.724945 C 2.021906 0.669384 -1.614874 H 2.411376 -0.360957 -1.653971 H 2.537361 1.155375 -0.786882 H 0.946696 0.519682 -1.435627 Methanol-30water-NPT-pos-1_06308 FINAL SINGLE POINT ENERGY -115.606372263428 Magnitude (Debye) : 1.67802 O 2.191172 1.404224 -2.838410 H 2.240954 2.349463 -2.715385 C 2.028855 0.663503 -1.613513 H 2.399849 -0.365995 -1.657413 H 2.542062 1.160778 -0.781432 H 0.966025 0.525868 -1.446211 Methanol-30water-NPT-pos-1_06309 FINAL SINGLE POINT ENERGY -115.605732237780 Magnitude (Debye) : 1.70853 O 2.188778 1.406978 -2.842003 H 2.217469 2.367017 -2.701568 C 2.035788 0.657783 -1.612186 H 2.392338 -0.367557 -1.666543 H 2.544687 1.166572 -0.776219 H 0.983080 0.536229 -1.450820 Methanol-30water-NPT-pos-1_06310 FINAL SINGLE POINT ENERGY -115.604982148834 Magnitude (Debye) : 1.74211 O 2.186861 1.409404 -2.845416 H 2.191103 2.383105 -2.684951 C 2.042914 0.652634 -1.610982 H 2.390262 -0.367497 -1.681054 H 2.545101 1.171268 -0.772912 H 0.993477 0.549777 -1.448430 Methanol-30water-NPT-pos-1_06311 FINAL SINGLE POINT ENERGY -115.604890545097 Magnitude (Debye) : 1.77539 O 2.185462 1.411870 -2.848492 H 2.162013 2.391472 -2.667231 C 2.050256 0.648392 -1.610008 H 2.394378 -0.367491 -1.700357 H 2.543773 1.173810 -0.772490 H 0.995350 0.565536 -1.438758 Methanol-30water-NPT-pos-1_06312 FINAL SINGLE POINT ENERGY -115.605650998238 Magnitude (Debye) : 1.80573 O 2.184579 1.414575 -2.851079 H 2.130647 2.388841 -2.649929 C 2.057576 0.645236 -1.609382 H 2.404518 -0.368298 -1.723582 H 2.541800 1.173758 -0.775033 H 0.990369 0.582562 -1.422435 Methanol-30water-NPT-pos-1_06313 FINAL SINGLE POINT ENERGY -115.606631550014 Magnitude (Debye) : 1.83140 O 2.184185 1.417505 -2.853041 H 2.097564 2.375530 -2.634073 C 2.064464 0.643171 -1.609242 H 2.419590 -0.369410 -1.749556 H 2.540788 1.171309 -0.779750 H 0.982873 0.599825 -1.400914 Methanol-30water-NPT-pos-1_06314 FINAL SINGLE POINT ENERGY -115.607068996249 Magnitude (Debye) : 1.85186 O 2.184234 1.420445 -2.854284 H 2.063140 2.355281 -2.619996 C 2.070498 0.642059 -1.609735 H 2.437829 -0.369320 -1.776837 H 2.542609 1.167145 -0.785256 H 0.977873 0.616159 -1.376161 Methanol-30water-NPT-pos-1_06315 FINAL SINGLE POINT ENERGY -115.606859012923 Magnitude (Debye) : 1.86758 O 2.184693 1.423047 -2.854765 H 2.027273 2.334265 -2.607321 C 2.075385 0.641701 -1.610993 H 2.457213 -0.366250 -1.803835 H 2.549050 1.162122 -0.790093 H 0.979328 0.630342 -1.350274 Methanol-30water-NPT-pos-1_06316 FINAL SINGLE POINT ENERGY -115.606658362704 Magnitude (Debye) : 1.87947 O 2.185542 1.424976 -2.854483 H 1.989384 2.318759 -2.595384 C 2.079038 0.641921 -1.613087 H 2.475869 -0.358934 -1.829016 H 2.561412 1.156866 -0.793359 H 0.989275 0.641261 -1.325152 Methanol-30water-NPT-pos-1_06317 FINAL SINGLE POINT ENERGY -115.606956547095 Magnitude (Debye) : 1.88782 O 2.186752 1.426117 -2.853434 H 1.949030 2.311854 -2.584120 C 2.081599 0.642637 -1.615984 H 2.492379 -0.347148 -1.851111 H 2.580172 1.151466 -0.795195 H 1.007582 0.648050 -1.302228 Methanol-30water-NPT-pos-1_06318 FINAL SINGLE POINT ENERGY -115.607275122405 Magnitude (Debye) : 1.89146 O 2.188230 1.426679 -2.851576 H 1.906766 2.311698 -2.574721 C 2.083425 0.643872 -1.619553 H 2.505948 -0.331911 -1.869287 H 2.604879 1.145454 -0.796809 H 1.032035 0.650184 -1.282265 Methanol-30water-NPT-pos-1_06319 FINAL SINGLE POINT ENERGY -115.606986780399 Magnitude (Debye) : 1.88793 O 2.189818 1.427097 -2.848847 H 1.864345 2.313122 -2.569281 C 2.085044 0.645730 -1.623601 H 2.516433 -0.315355 -1.883226 H 2.634290 1.138072 -0.800034 H 1.058700 0.647518 -1.265229 Methanol-30water-NPT-pos-1_06320 FINAL SINGLE POINT ENERGY -115.606378481201 Magnitude (Debye) : 1.87473 O 2.191327 1.427815 -2.845227 H 1.824073 2.310833 -2.569791 C 2.087061 0.648335 -1.627925 H 2.524217 -0.300323 -1.893106 H 2.666680 1.128649 -0.806669 H 1.082749 0.640272 -1.250365 Methanol-30water-NPT-pos-1_06321 FINAL SINGLE POINT ENERGY -115.606369365444 Magnitude (Debye) : 1.85048 O 2.192594 1.429143 -2.840766 H 1.787925 2.301640 -2.577366 C 2.090025 0.651769 -1.632340 H 2.529910 -0.289677 -1.899473 H 2.700182 1.116897 -0.817903 H 1.099931 0.628971 -1.236628 Methanol-30water-NPT-pos-1_06322 FINAL SINGLE POINT ENERGY -115.607390828587 Magnitude (Debye) : 1.81553 O 2.193518 1.431192 -2.835594 H 1.756844 2.285242 -2.591955 C 2.094277 0.655993 -1.636666 H 2.533944 -0.285467 -1.903020 H 2.733095 1.103036 -0.833980 H 1.108334 0.614401 -1.223412 Methanol-30water-NPT-pos-1_06323 FINAL SINGLE POINT ENERGY -115.608806002017 Magnitude (Debye) : 1.77214 O 2.194084 1.433876 -2.829907 H 1.730321 2.264171 -2.612398 C 2.099878 0.660801 -1.640706 H 2.536243 -0.288241 -1.904381 H 2.764127 1.087790 -0.854087 H 1.109290 0.597632 -1.211102 Methanol-30water-NPT-pos-1_06324 FINAL SINGLE POINT ENERGY -115.609522412989 Magnitude (Debye) : 1.72470 O 2.194372 1.436948 -2.823945 H 1.706335 2.243098 -2.636785 C 2.106650 0.665811 -1.644266 H 2.536168 -0.296878 -1.904043 H 2.792578 1.072268 -0.876455 H 1.106644 0.580046 -1.200961 Methanol-30water-NPT-pos-1_06325 FINAL SINGLE POINT ENERGY -115.609310768172 Magnitude (Debye) : 1.67926 O 2.194528 1.440110 -2.817962 H 1.682027 2.227185 -2.663081 C 2.114299 0.670531 -1.647186 H 2.532819 -0.309026 -1.902413 H 2.818394 1.057780 -0.898646 H 1.104992 0.563259 -1.194464 Methanol-30water-NPT-pos-1_06326 FINAL SINGLE POINT ENERGY -115.608744646456 Magnitude (Debye) : 1.64173 O 2.194674 1.443184 -2.812184 H 1.655290 2.219470 -2.689818 C 2.122529 0.674460 -1.649365 H 2.525474 -0.321912 -1.899942 H 2.842012 1.045574 -0.918035 H 1.108092 0.548917 -1.192615 Methanol-30water-NPT-pos-1_06327 FINAL SINGLE POINT ENERGY -115.608168593082 Magnitude (Debye) : 1.61566 O 2.194813 1.446234 -2.806788 H 1.626387 2.218920 -2.716308 C 2.131111 0.677197 -1.650744 H 2.513961 -0.333118 -1.897208 H 2.863984 1.036554 -0.932408 H 1.117972 0.538477 -1.195551 Methanol-30water-NPT-pos-1_06328 FINAL SINGLE POINT ENERGY -115.607527484083 Magnitude (Debye) : 1.60109 O 2.194820 1.449520 -2.801923 H 1.597960 2.221155 -2.742201 C 2.139942 0.678514 -1.651296 H 2.498823 -0.341120 -1.894910 H 2.884520 1.031055 -0.940506 H 1.134596 0.533029 -1.202396 Methanol-30water-NPT-pos-1_06329 FINAL SINGLE POINT ENERGY -115.606851463731 Magnitude (Debye) : 1.59525 O 2.194547 1.453338 -2.797727 H 1.573417 2.221109 -2.766977 C 2.149071 0.678389 -1.651015 H 2.481304 -0.345539 -1.893825 H 2.903202 1.028777 -0.942287 H 1.155849 0.533190 -1.211297 Methanol-30water-NPT-pos-1_06330 FINAL SINGLE POINT ENERGY -115.606354767244 Magnitude (Debye) : 1.59426 O 2.193914 1.457874 -2.794311 H 1.555222 2.215267 -2.789823 C 2.158675 0.676997 -1.649927 H 2.463161 -0.347125 -1.894722 H 2.919074 1.028899 -0.938789 H 1.177888 0.539087 -1.219640 Methanol-30water-NPT-pos-1_06331 FINAL SINGLE POINT ENERGY -115.606291752280 Magnitude (Debye) : 1.59470 O 2.192963 1.463139 -2.791740 H 1.543942 2.202626 -2.809795 C 2.168976 0.674652 -1.648098 H 2.446349 -0.347461 -1.898257 H 2.931036 1.030327 -0.931690 H 1.196099 0.550457 -1.224556 Methanol-30water-NPT-pos-1_06332 FINAL SINGLE POINT ENERGY -115.606701430688 Magnitude (Debye) : 1.59471 O 2.191865 1.468958 -2.790006 H 1.537905 2.184784 -2.826054 C 2.180086 0.671720 -1.645613 H 2.432617 -0.348373 -1.904818 H 2.938319 1.031966 -0.922785 H 1.206837 0.566846 -1.223760 Methanol-30water-NPT-pos-1_06333 FINAL SINGLE POINT ENERGY -115.607233617561 Magnitude (Debye) : 1.59465 O 2.190902 1.475003 -2.789021 H 1.533379 2.165488 -2.838063 C 2.191862 0.668525 -1.642550 H 2.423139 -0.351175 -1.914346 H 2.940845 1.032955 -0.913555 H 1.209277 0.587739 -1.216427 Methanol-30water-NPT-pos-1_06334 FINAL SINGLE POINT ENERGY -115.607434951268 Magnitude (Debye) : 1.59698 O 2.190410 1.480879 -2.788635 H 1.525608 2.149336 -2.845646 C 2.203872 0.665291 -1.638976 H 2.418334 -0.356060 -1.926214 H 2.939387 1.032801 -0.904909 H 1.205996 0.612474 -1.203482 Methanol-30water-NPT-pos-1_06335 FINAL SINGLE POINT ENERGY -115.607213581733 Magnitude (Debye) : 1.60514 O 2.190645 1.486281 -2.788670 H 1.511003 2.139466 -2.848819 C 2.215504 0.662143 -1.634980 H 2.417935 -0.361987 -1.939259 H 2.935528 1.031429 -0.897095 H 1.201701 0.640008 -1.187089 Methanol-30water-NPT-pos-1_06336 FINAL SINGLE POINT ENERGY -115.606548508736 Magnitude (Debye) : 1.62220 O 2.191647 1.491130 -2.788965 H 1.489441 2.135521 -2.847490 C 2.226146 0.659147 -1.630704 H 2.421237 -0.367139 -1.951971 H 2.931423 1.029121 -0.889823 H 1.201218 0.668850 -1.169760 Methanol-30water-NPT-pos-1_06337 FINAL SINGLE POINT ENERGY -115.605468734944 Magnitude (Debye) : 1.64984 O 2.193226 1.495561 -2.789390 H 1.464428 2.133962 -2.841445 C 2.235324 0.656369 -1.626331 H 2.427368 -0.369673 -1.962798 H 2.929374 1.026344 -0.882592 H 1.207997 0.697216 -1.153662 Methanol-30water-NPT-pos-1_06338 FINAL SINGLE POINT ENERGY -115.604472935740 Magnitude (Debye) : 1.68754 O 2.195097 1.499789 -2.789838 H 1.440957 2.130405 -2.830633 C 2.242793 0.653918 -1.622048 H 2.435499 -0.368392 -1.970442 H 2.931315 1.023514 -0.875155 H 1.223440 0.723297 -1.140222 Methanol-30water-NPT-pos-1_06339 FINAL SINGLE POINT ENERGY -115.604144313623 Magnitude (Debye) : 1.73233 O 2.197020 1.503973 -2.790202 H 1.423166 2.121717 -2.815402 C 2.248573 0.651971 -1.618005 H 2.444958 -0.363154 -1.974078 H 2.938376 1.020789 -0.867926 H 1.246740 0.745527 -1.129933 Methanol-30water-NPT-pos-1_06340 FINAL SINGLE POINT ENERGY -115.604501374092 Magnitude (Debye) : 1.77928 O 2.198869 1.508159 -2.790371 H 1.413062 2.106877 -2.796470 C 2.252945 0.650764 -1.614301 H 2.455280 -0.354966 -1.973478 H 2.950693 1.018001 -0.862087 H 1.274977 0.762797 -1.122261 Methanol-30water-NPT-pos-1_06341 FINAL SINGLE POINT ENERGY -115.604996763373 Magnitude (Debye) : 1.82262 O 2.200653 1.512268 -2.790222 H 1.410111 2.087017 -2.774760 C 2.256408 0.650558 -1.611008 H 2.466204 -0.345776 -1.968993 H 2.967548 1.014787 -0.859300 H 1.303510 0.774602 -1.115670 Methanol-30water-NPT-pos-1_06342 FINAL SINGLE POINT ENERGY -115.605223583862 Magnitude (Debye) : 1.85738 O 2.202507 1.516112 -2.789632 H 1.411352 2.065038 -2.751181 C 2.259564 0.651580 -1.608194 H 2.477593 -0.337962 -1.961392 H 2.987696 1.010802 -0.861196 H 1.326941 0.781039 -1.107974 Methanol-30water-NPT-pos-1_06343 FINAL SINGLE POINT ENERGY -115.605493151721 Magnitude (Debye) : 1.88072 O 2.204633 1.519442 -2.788487 H 1.412268 2.044763 -2.726459 C 2.262960 0.653967 -1.605923 H 2.489281 -0.333568 -1.951585 H 3.009725 1.005934 -0.868878 H 1.340894 0.782579 -1.097181 Methanol-30water-NPT-pos-1_06344 FINAL SINGLE POINT ENERGY -115.606290246517 Magnitude (Debye) : 1.89230 O 2.207195 1.522048 -2.786695 H 1.408797 2.029498 -2.701161 C 2.266915 0.657729 -1.604212 H 2.500886 -0.333548 -1.940318 H 3.032359 1.000414 -0.882600 H 1.344013 0.779705 -1.082612 Methanol-30water-NPT-pos-1_06345 FINAL SINGLE POINT ENERGY -115.607260327598 Magnitude (Debye) : 1.89380 O 2.210164 1.523853 -2.784182 H 1.399793 2.020499 -2.675969 C 2.271444 0.662733 -1.603004 H 2.511704 -0.337375 -1.928018 H 3.054678 0.994838 -0.901659 H 1.338723 0.772747 -1.065466 Methanol-30water-NPT-pos-1_06346 FINAL SINGLE POINT ENERGY -115.607493610321 Magnitude (Debye) : 1.88811 O 2.213276 1.524941 -2.780880 H 1.387884 2.016656 -2.651998 C 2.276341 0.668708 -1.602187 H 2.520779 -0.343256 -1.914862 H 3.076244 0.990083 -0.924488 H 1.330012 0.762047 -1.048290 Methanol-30water-NPT-pos-1_06347 FINAL SINGLE POINT ENERGY -115.606816387126 Magnitude (Debye) : 1.87821 O 2.216146 1.525495 -2.776744 H 1.377766 2.015672 -2.630756 C 2.281338 0.675291 -1.601646 H 2.527140 -0.348824 -1.900996 H 3.097082 0.987152 -0.948940 H 1.323310 0.748239 -1.033856 Methanol-30water-NPT-pos-1_06348 FINAL SINGLE POINT ENERGY -115.606039080937 Magnitude (Debye) : 1.86630 O 2.218430 1.525702 -2.771773 H 1.373669 2.015539 -2.613749 C 2.286234 0.682094 -1.601285 H 2.530066 -0.351945 -1.886751 H 3.117459 0.986965 -0.972704 H 1.322838 0.732361 -1.024233 Methanol-30water-NPT-pos-1_06349 FINAL SINGLE POINT ENERGY -115.605964336907 Magnitude (Debye) : 1.85340 O 2.219928 1.525694 -2.766030 H 1.377699 2.015372 -2.602032 C 2.290964 0.688779 -1.601023 H 2.529297 -0.351330 -1.872755 H 3.137497 0.990132 -0.993779 H 1.330801 0.715796 -1.020299 Methanol-30water-NPT-pos-1_06350 FINAL SINGLE POINT ENERGY -115.606560862687 Magnitude (Debye) : 1.83942 O 2.220620 1.525530 -2.759645 H 1.389267 2.015647 -2.595922 C 2.295631 0.695107 -1.600779 H 2.525156 -0.346835 -1.859932 H 3.156812 0.996791 -1.010809 H 1.347115 0.700108 -1.021560 Methanol-30water-NPT-pos-1_06351 FINAL SINGLE POINT ENERGY -115.607075749432 Magnitude (Debye) : 1.82373 O 2.220649 1.525184 -2.752797 H 1.405267 2.018116 -2.594928 C 2.300503 0.700962 -1.600484 H 2.518553 -0.339474 -1.849399 H 3.174411 1.006566 -1.023184 H 1.369419 0.686863 -1.026137 Methanol-30water-NPT-pos-1_06352 FINAL SINGLE POINT ENERGY -115.606950631960 Magnitude (Debye) : 1.80546 O 2.220269 1.524575 -2.745701 H 1.421025 2.025343 -2.597925 C 2.305964 0.706345 -1.600093 H 2.510853 -0.331129 -1.842307 H 3.188941 1.018660 -1.030885 H 1.393437 0.677426 -1.030973 Methanol-30water-NPT-pos-1_06353 FINAL SINGLE POINT ENERGY -115.606592488550 Magnitude (Debye) : 1.78377 O 2.219724 1.523630 -2.738576 H 1.432300 2.039617 -2.603614 C 2.312413 0.711332 -1.599589 H 2.503621 -0.323951 -1.839614 H 3.199160 1.032049 -1.034207 H 1.414033 0.672798 -1.032487 Methanol-30water-NPT-pos-1_06354 FINAL SINGLE POINT ENERGY -115.606724795014 Magnitude (Debye) : 1.75764 O 2.219104 1.522379 -2.731621 H 1.437673 2.061434 -2.611020 C 2.320100 0.715999 -1.598935 H 2.498262 -0.319549 -1.841822 H 3.204392 1.045699 -1.033502 H 1.427130 0.673537 -1.027809 Methanol-30water-NPT-pos-1_06355 FINAL SINGLE POINT ENERGY -115.607208851746 Magnitude (Debye) : 1.72617 O 2.218286 1.521010 -2.724999 H 1.439402 2.088722 -2.619619 C 2.328968 0.720355 -1.598006 H 2.495720 -0.318272 -1.848754 H 3.204785 1.058750 -1.029016 H 1.431687 0.679782 -1.016119 Methanol-30water-NPT-pos-1_06356 FINAL SINGLE POINT ENERGY -115.607298416012 Magnitude (Debye) : 1.68947 O 2.217038 1.519812 -2.718855 H 1.441811 2.117660 -2.629046 C 2.338633 0.724318 -1.596579 H 2.496367 -0.319010 -1.859481 H 3.201337 1.070625 -1.020841 H 1.430185 0.691272 -0.999054 Methanol-30water-NPT-pos-1_06357 FINAL SINGLE POINT ENERGY -115.606787042938 Magnitude (Debye) : 1.64966 O 2.215168 1.519076 -2.713329 H 1.448832 2.144356 -2.638772 C 2.348524 0.727757 -1.594398 H 2.500104 -0.319651 -1.872476 H 3.195675 1.081047 -1.009001 H 1.427142 0.707303 -0.979826 Methanol-30water-NPT-pos-1_06358 FINAL SINGLE POINT ENERGY -115.606181046342 Magnitude (Debye) : 1.61106 O 2.212624 1.519010 -2.708555 H 1.462478 2.166157 -2.648021 C 2.358071 0.730565 -1.591254 H 2.506590 -0.317919 -1.885929 H 3.189648 1.089967 -0.993648 H 1.427061 0.726731 -0.961847 Methanol-30water-NPT-pos-1_06359 FINAL SINGLE POINT ENERGY -115.606009894733 Magnitude (Debye) : 1.57933 O 2.209513 1.519684 -2.704648 H 1.482409 2.182276 -2.655808 C 2.366842 0.732731 -1.587020 H 2.515438 -0.312187 -1.898082 H 3.184856 1.097409 -0.975314 H 1.433047 0.748078 -0.947742 Methanol-30water-NPT-pos-1_06360 FINAL SINGLE POINT ENERGY -115.606230019756 Magnitude (Debye) : 1.56005 O 2.206083 1.521017 -2.701678 H 1.506137 2.193955 -2.661031 C 2.374595 0.734377 -1.581647 H 2.526347 -0.301990 -1.907506 H 3.182291 1.103346 -0.955085 H 1.446256 0.769701 -0.938866 Methanol-30water-NPT-pos-1_06361 FINAL SINGLE POINT ENERGY -115.606361005308 Magnitude (Debye) : 1.55680 O 2.202669 1.522785 -2.699659 H 1.529703 2.204188 -2.662607 C 2.381284 0.735755 -1.575152 H 2.539148 -0.288203 -1.913289 H 3.182263 1.107649 -0.934587 H 1.465800 0.789972 -0.935156 Methanol-30water-NPT-pos-1_06362 FINAL SINGLE POINT ENERGY -115.606126175267 Magnitude (Debye) : 1.56927 O 2.199608 1.524691 -2.698559 H 1.549015 2.216682 -2.659606 C 2.387044 0.737208 -1.567624 H 2.553795 -0.272877 -1.915095 H 3.184593 1.110177 -0.915738 H 1.488882 0.807465 -0.935148 Methanol-30water-NPT-pos-1_06363 FINAL SINGLE POINT ENERGY -115.605654385642 Magnitude (Debye) : 1.59289 O 2.197123 1.526503 -2.698302 H 1.561723 2.233920 -2.651387 C 2.392147 0.739103 -1.559249 H 2.570296 -0.258694 -1.913085 H 3.188924 1.110923 -0.900358 H 1.511195 0.821110 -0.936224 Methanol-30water-NPT-pos-1_06364 FINAL SINGLE POINT ENERGY -115.605221142954 Magnitude (Debye) : 1.62098 O 2.195234 1.528162 -2.698779 H 1.568474 2.255431 -2.637746 C 2.396928 0.741734 -1.550295 H 2.588564 -0.248117 -1.907659 H 3.194967 1.110151 -0.889797 H 1.527878 0.830264 -0.935247 Methanol-30water-NPT-pos-1_06365 FINAL SINGLE POINT ENERGY -115.605138213638 Magnitude (Debye) : 1.64799 O 2.193795 1.529784 -2.699841 H 1.572362 2.277923 -2.619048 C 2.401665 0.745261 -1.541071 H 2.608230 -0.242489 -1.899137 H 3.202610 1.108456 -0.884689 H 1.535159 0.834624 -0.929713 Methanol-30water-NPT-pos-1_06366 FINAL SINGLE POINT ENERGY -115.605592125588 Magnitude (Debye) : 1.67128 O 2.192610 1.531549 -2.701304 H 1.577097 2.297147 -2.596260 C 2.406448 0.749679 -1.531844 H 2.628523 -0.241544 -1.887565 H 3.211908 1.106748 -0.884880 H 1.532117 0.834046 -0.918985 Methanol-30water-NPT-pos-1_06367 FINAL SINGLE POINT ENERGY -115.606411464950 Magnitude (Debye) : 1.69114 O 2.191534 1.533585 -2.702961 H 1.585451 2.309789 -2.570754 C 2.411146 0.754847 -1.522795 H 2.648313 -0.243596 -1.872767 H 3.222987 1.106149 -0.889533 H 1.521262 0.828488 -0.904665 Methanol-30water-NPT-pos-1_06368 FINAL SINGLE POINT ENERGY -115.607286414088 Magnitude (Debye) : 1.70975 O 2.190514 1.535903 -2.704606 H 1.598583 2.314498 -2.543979 C 2.415485 0.760544 -1.514026 H 2.666328 -0.246268 -1.854594 H 3.235887 1.107836 -0.897378 H 1.507375 0.818164 -0.889762 Methanol-30water-NPT-pos-1_06369 FINAL SINGLE POINT ENERGY -115.608032929612 Magnitude (Debye) : 1.73001 O 2.189593 1.538375 -2.706044 H 1.615950 2.312197 -2.517109 C 2.419185 0.766525 -1.505605 H 2.681450 -0.247337 -1.833185 H 3.250349 1.112826 -0.907063 H 1.495589 0.803716 -0.877364 Methanol-30water-NPT-pos-1_06370 FINAL SINGLE POINT ENERGY -115.608567497118 Magnitude (Debye) : 1.75423 O 2.188880 1.540745 -2.707112 H 1.635528 2.305949 -2.490778 C 2.422074 0.772585 -1.497584 H 2.692960 -0.245384 -1.809112 H 3.265603 1.121790 -0.917465 H 1.489887 0.786244 -0.869657 Methanol-30water-NPT-pos-1_06371 FINAL SINGLE POINT ENERGY -115.608855678614 Magnitude (Debye) : 1.78321 O 2.188520 1.542680 -2.707687 H 1.654408 2.300196 -2.465056 C 2.424136 0.778591 -1.490017 H 2.700685 -0.240134 -1.783398 H 3.280303 1.134952 -0.927856 H 1.492313 0.767193 -0.867474 Methanol-30water-NPT-pos-1_06372 FINAL SINGLE POINT ENERGY -115.608916271753 Magnitude (Debye) : 1.81561 O 2.188621 1.543878 -2.707691 H 1.669991 2.299100 -2.439807 C 2.425530 0.784502 -1.482978 H 2.705047 -0.232465 -1.757435 H 3.292703 1.152103 -0.937840 H 1.502671 0.748175 -0.870171 Methanol-30water-NPT-pos-1_06373 FINAL SINGLE POINT ENERGY -115.608583060606 Magnitude (Debye) : 1.84809 O 2.189178 1.544200 -2.707043 H 1.681343 2.304489 -2.415415 C 2.426561 0.790360 -1.476587 H 2.706993 -0.224125 -1.732803 H 3.301044 1.172713 -0.947158 H 1.518512 0.730764 -0.875691 Methanol-30water-NPT-pos-1_06374 FINAL SINGLE POINT ENERGY -115.607618569783 Magnitude (Debye) : 1.87610 O 2.190053 1.543728 -2.705642 H 1.689659 2.314979 -2.393280 C 2.427636 0.796247 -1.471022 H 2.707812 -0.217132 -1.711038 H 3.303996 1.196087 -0.955470 H 1.535525 0.716296 -0.880892 Methanol-30water-NPT-pos-1_06375 FINAL SINGLE POINT ENERGY -115.606375867167 Magnitude (Debye) : 1.89490 O 2.191040 1.542693 -2.703384 H 1.697353 2.327104 -2.375544 C 2.429166 0.802235 -1.466492 H 2.708841 -0.213005 -1.693362 H 3.301020 1.221519 -0.962210 H 1.548692 0.705733 -0.882343 Methanol-30water-NPT-pos-1_06376 FINAL SINGLE POINT ENERGY -115.605796765114 Magnitude (Debye) : 1.90058 O 2.191959 1.541351 -2.700211 H 1.706705 2.337323 -2.364277 C 2.431420 0.808318 -1.463159 H 2.711141 -0.212065 -1.680466 H 3.292506 1.248408 -0.966558 H 1.554263 0.699712 -0.877643 Methanol-30water-NPT-pos-1_06377 FINAL SINGLE POINT ENERGY -115.606302370762 Magnitude (Debye) : 1.89093 O 2.192702 1.539886 -2.696142 H 1.718956 2.343470 -2.360759 C 2.434393 0.814374 -1.461038 H 2.715295 -0.213205 -1.672417 H 3.279654 1.276304 -0.967526 H 1.551603 0.698719 -0.866648 Methanol-30water-NPT-pos-1_06378 FINAL SINGLE POINT ENERGY -115.607379310504 Magnitude (Debye) : 1.86624 O 2.193242 1.538355 -2.691278 H 1.734008 2.345406 -2.365117 C 2.437797 0.820197 -1.459964 H 2.721409 -0.214274 -1.668726 H 3.264097 1.304846 -0.964159 H 1.543387 0.703162 -0.851590 Methanol-30water-NPT-pos-1_06379 FINAL SINGLE POINT ENERGY -115.608323431046 Magnitude (Debye) : 1.82983 O 2.193624 1.536674 -2.685789 H 1.750519 2.345087 -2.376301 C 2.441213 0.825586 -1.459641 H 2.729295 -0.212876 -1.668545 H 3.247370 1.333578 -0.955827 H 1.533999 0.713207 -0.836002 Methanol-30water-NPT-pos-1_06380 FINAL SINGLE POINT ENERGY -115.608912011019 Magnitude (Debye) : 1.78769 O 2.193938 1.534651 -2.679897 H 1.766341 2.346064 -2.392415 C 2.444266 0.830439 -1.459713 H 2.738692 -0.207183 -1.670887 H 3.230458 1.361743 -0.942518 H 1.527580 0.728549 -0.823341 Methanol-30water-NPT-pos-1_06381 FINAL SINGLE POINT ENERGY -115.609341677078 Magnitude (Debye) : 1.74672 O 2.194279 1.532076 -2.673842 H 1.779380 2.352100 -2.411403 C 2.446729 0.834824 -1.459821 H 2.749458 -0.196493 -1.674805 H 3.213650 1.388185 -0.924971 H 1.526794 0.748315 -0.816080 Methanol-30water-NPT-pos-1_06382 FINAL SINGLE POINT ENERGY -115.609697472828 Magnitude (Debye) : 1.71237 O 2.194688 1.528863 -2.667845 H 1.788685 2.365044 -2.431848 C 2.448539 0.838971 -1.459635 H 2.761657 -0.181424 -1.679501 H 3.196796 1.411488 -0.904578 H 1.532354 0.771106 -0.815286 Methanol-30water-NPT-pos-1_06383 FINAL SINGLE POINT ENERGY -115.609530497296 Magnitude (Debye) : 1.68665 O 2.195118 1.525153 -2.662086 H 1.795010 2.383350 -2.453273 C 2.449771 0.843220 -1.458886 H 2.775555 -0.163741 -1.684361 H 3.179765 1.430307 -0.883074 H 1.542953 0.795107 -0.820510 Methanol-30water-NPT-pos-1_06384 FINAL SINGLE POINT ENERGY -115.608438865117 Magnitude (Debye) : 1.66776 O 2.195469 1.521273 -2.656741 H 1.800285 2.402729 -2.475703 C 2.450608 0.847931 -1.457403 H 2.791500 -0.145814 -1.688910 H 3.162838 1.443736 -0.862161 H 1.555468 0.818275 -0.829888 Methanol-30water-NPT-pos-1_06385 FINAL SINGLE POINT ENERGY -115.606748794352 Magnitude (Debye) : 1.65162 O 2.195653 1.517611 -2.652011 H 1.806507 2.418320 -2.499024 C 2.451305 0.853381 -1.455124 H 2.809696 -0.129806 -1.692701 H 3.146869 1.451569 -0.843184 H 1.565537 0.838555 -0.840540 Methanol-30water-NPT-pos-1_06386 FINAL SINGLE POINT ENERGY -115.605415264725 Magnitude (Debye) : 1.63430 O 2.195642 1.514483 -2.648119 H 1.814917 2.426624 -2.522699 C 2.452128 0.859677 -1.452078 H 2.829917 -0.116880 -1.695177 H 3.133172 1.454389 -0.826924 H 1.568777 0.854107 -0.849432 Methanol-30water-NPT-pos-1_06387 FINAL SINGLE POINT ENERGY -115.605149668895 Magnitude (Debye) : 1.61370 O 2.195469 1.512049 -2.645277 H 1.825717 2.426505 -2.545808 C 2.453229 0.866733 -1.448316 H 2.851335 -0.106858 -1.695620 H 3.123203 1.453462 -0.813528 H 1.562511 0.863478 -0.854558 Methanol-30water-NPT-pos-1_06388 FINAL SINGLE POINT ENERGY -115.605735126429 Magnitude (Debye) : 1.59029 O 2.195219 1.510276 -2.643640 H 1.838106 2.419481 -2.567253 C 2.454557 0.874311 -1.443840 H 2.872587 -0.098504 -1.693237 H 3.118163 1.450488 -0.802617 H 1.547162 0.865727 -0.855825 Methanol-30water-NPT-pos-1_06389 FINAL SINGLE POINT ENERGY -115.606385518757 Magnitude (Debye) : 1.56704 O 2.195013 1.508948 -2.643279 H 1.850481 2.409498 -2.585973 C 2.455861 0.882111 -1.438595 H 2.892086 -0.090220 -1.687361 H 3.118625 1.447252 -0.793544 H 1.526191 0.860537 -0.854894 Methanol-30water-NPT-pos-1_06390 FINAL SINGLE POINT ENERGY -115.606725409931 Magnitude (Debye) : 1.54863 O 2.194991 1.507729 -2.644181 H 1.860872 2.401864 -2.601141 C 2.456809 0.889848 -1.432515 H 2.908415 -0.080727 -1.677637 H 3.124283 1.445275 -0.785747 H 1.504637 0.848286 -0.854175 Methanol-30water-NPT-pos-1_06391 FINAL SINGLE POINT ENERGY -115.607081283508 Magnitude (Debye) : 1.53964 O 2.195262 1.506313 -2.646256 H 1.867725 2.401046 -2.612279 C 2.457118 0.897315 -1.425561 H 2.920644 -0.069505 -1.664135 H 3.133900 1.445567 -0.779038 H 1.487395 0.830012 -0.855760 Methanol-30water-NPT-pos-1_06392 FINAL SINGLE POINT ENERGY -115.607686623719 Magnitude (Debye) : 1.54273 O 2.195857 1.504590 -2.649364 H 1.870731 2.408161 -2.619249 C 2.456627 0.904411 -1.417753 H 2.928513 -0.056936 -1.647357 H 3.145492 1.448575 -0.773677 H 1.477995 0.807233 -0.860802 Methanol-30water-NPT-pos-1_06393 FINAL SINGLE POINT ENERGY -115.608234606064 Magnitude (Debye) : 1.55802 O 2.196724 1.502698 -2.653332 H 1.870961 2.420294 -2.622169 C 2.455325 0.911129 -1.409185 H 2.932462 -0.044183 -1.628169 H 3.156705 1.454320 -0.770195 H 1.477981 0.781722 -0.869284 Methanol-30water-NPT-pos-1_06394 FINAL SINGLE POINT ENERGY -115.608376100213 Magnitude (Debye) : 1.58384 O 2.197768 1.500915 -2.657978 H 1.870162 2.432312 -2.621376 C 2.453354 0.917532 -1.400049 H 2.933532 -0.032862 -1.607671 H 3.165285 1.462625 -0.769094 H 1.486647 0.755250 -0.880019 Methanol-30water-NPT-pos-1_06395 FINAL SINGLE POINT ENERGY -115.608088742786 Magnitude (Debye) : 1.61745 O 2.198911 1.499511 -2.663112 H 1.869901 2.439396 -2.617413 C 2.450993 0.923702 -1.390652 H 2.933110 -0.024505 -1.587022 H 3.169492 1.473337 -0.770548 H 1.501048 0.729347 -0.890804 Methanol-30water-NPT-pos-1_06396 FINAL SINGLE POINT ENERGY -115.607663280140 Magnitude (Debye) : 1.65541 O 2.200110 1.498633 -2.668535 H 1.871076 2.438664 -2.610982 C 2.448627 0.929693 -1.381404 H 2.932571 -0.019982 -1.567256 H 3.168357 1.486463 -0.774240 H 1.516493 0.705110 -0.898808 Methanol-30water-NPT-pos-1_06397 FINAL SINGLE POINT ENERGY -115.607450363866 Magnitude (Debye) : 1.69382 O 2.201360 1.498258 -2.674037 H 1.873738 2.429824 -2.602841 C 2.446638 0.935483 -1.372762 H 2.932939 -0.019079 -1.549133 H 3.161772 1.502225 -0.779328 H 1.527853 0.683227 -0.901335 Methanol-30water-NPT-pos-1_06398 FINAL SINGLE POINT ENERGY -115.607577568818 Magnitude (Debye) : 1.72926 O 2.202690 1.498182 -2.679401 H 1.877062 2.415263 -2.593666 C 2.445259 0.940942 -1.365135 H 2.934711 -0.020477 -1.533067 H 3.150379 1.521025 -0.784568 H 1.531591 0.664336 -0.896862 Methanol-30water-NPT-pos-1_06399 FINAL SINGLE POINT ENERGY -115.607693237531 Magnitude (Debye) : 1.75968 O 2.204157 1.498057 -2.684423 H 1.879486 2.399584 -2.583926 C 2.444455 0.945835 -1.358795 H 2.937902 -0.022138 -1.519145 H 3.135279 1.543289 -0.788586 H 1.527376 0.649532 -0.885802 Methanol-30water-NPT-pos-1_06400 FINAL SINGLE POINT ENERGY -115.607628794608 Magnitude (Debye) : 1.78489 O 2.205831 1.497494 -2.688927 H 1.879177 2.388101 -2.573866 C 2.443960 0.949885 -1.353850 H 2.942260 -0.021915 -1.507209 H 3.117593 1.569163 -0.790262 H 1.517945 0.640451 -0.870353 Methanol-30water-NPT-pos-1_06401 FINAL SINGLE POINT ENERGY -115.607593026768 Magnitude (Debye) : 1.80611 O 2.207741 1.496225 -2.692764 H 1.874903 2.384268 -2.563723 C 2.443434 0.952900 -1.350267 H 2.947532 -0.018144 -1.496960 H 3.098029 1.598151 -0.789130 H 1.507422 0.638793 -0.853582 Methanol-30water-NPT-pos-1_06402 FINAL SINGLE POINT ENERGY -115.607673415224 Magnitude (Debye) : 1.82504 O 2.209836 1.494246 -2.695804 H 1.866820 2.387597 -2.554069 C 2.442608 0.954871 -1.347925 H 2.953672 -0.010059 -1.488048 H 3.076715 1.628893 -0.785568 H 1.499543 0.645686 -0.838439 Methanol-30water-NPT-pos-1_06403 FINAL SINGLE POINT ENERGY -115.607673352837 Magnitude (Debye) : 1.84286 O 2.211994 1.491794 -2.697932 H 1.856408 2.394039 -2.545910 C 2.441347 0.956009 -1.346668 H 2.960965 0.002035 -1.480141 H 3.053415 1.659294 -0.780666 H 1.496582 0.661301 -0.827121 Methanol-30water-NPT-pos-1_06404 FINAL SINGLE POINT ENERGY -115.607591724249 Magnitude (Debye) : 1.85967 O 2.214075 1.489198 -2.699068 H 1.845660 2.398405 -2.540409 C 2.439647 0.956706 -1.346348 H 2.969998 0.016854 -1.472944 H 3.027979 1.686988 -0.775838 H 1.498953 0.684737 -0.820764 Methanol-30water-NPT-pos-1_06405 FINAL SINGLE POINT ENERGY -115.607648439950 Magnitude (Debye) : 1.87418 O 2.215968 1.486730 -2.699193 H 1.836226 2.396665 -2.538497 C 2.437607 0.957441 -1.346868 H 2.981479 0.032534 -1.466192 H 3.000759 1.709944 -0.772359 H 1.505166 0.714115 -0.819355 Methanol-30water-NPT-pos-1_06406 FINAL SINGLE POINT ENERGY -115.607889505784 Magnitude (Debye) : 1.88398 O 2.217619 1.484522 -2.698351 H 1.828906 2.387140 -2.540605 C 2.435409 0.958665 -1.348197 H 2.995889 0.047271 -1.459610 H 2.972820 1.726975 -0.771011 H 1.512108 0.746806 -0.821830 Methanol-30water-NPT-pos-1_06407 FINAL SINGLE POINT ENERGY -115.608130906671 Magnitude (Debye) : 1.88613 O 2.219040 1.482532 -2.696650 H 1.823425 2.370881 -2.546555 C 2.433279 0.960689 -1.350365 H 3.013070 0.059980 -1.452878 H 2.945908 1.738027 -0.771886 H 1.515800 0.779839 -0.826470 Methanol-30water-NPT-pos-1_06408 FINAL SINGLE POINT ENERGY -115.608088236428 Magnitude (Debye) : 1.87816 O 2.220309 1.480557 -2.694256 H 1.818388 2.351505 -2.555591 C 2.431413 0.963618 -1.353402 H 3.031992 0.070637 -1.445640 H 2.922217 1.744190 -0.774361 H 1.512768 0.810398 -0.831644 Methanol-30water-NPT-pos-1_06409 FINAL SINGLE POINT ENERGY -115.607770131508 Magnitude (Debye) : 1.85905 O 2.221563 1.478293 -2.691381 H 1.811599 2.334234 -2.566604 C 2.429881 0.967361 -1.357262 H 3.050857 0.080097 -1.437587 H 2.903991 1.747374 -0.777294 H 1.501622 0.836259 -0.836667 Methanol-30water-NPT-pos-1_06410 FINAL SINGLE POINT ENERGY -115.607431820831 Magnitude (Debye) : 1.82981 O 2.222940 1.475475 -2.688254 H 1.800970 2.323724 -2.578544 C 2.428573 0.971721 -1.361768 H 3.067534 0.089530 -1.428563 H 2.893014 1.749678 -0.779422 H 1.483814 0.855963 -0.842147 Methanol-30water-NPT-pos-1_06411 FINAL SINGLE POINT ENERGY -115.607203346883 Magnitude (Debye) : 1.79347 O 2.224495 1.472052 -2.685098 H 1.785851 2.321385 -2.590796 C 2.427255 0.976514 -1.366610 H 3.080101 0.099819 -1.418628 H 2.890129 1.752606 -0.779879 H 1.462985 0.868758 -0.849530 Methanol-30water-NPT-pos-1_06412 FINAL SINGLE POINT ENERGY -115.606847822266 Magnitude (Debye) : 1.75415 O 2.226167 1.468245 -2.682120 H 1.767689 2.324456 -2.603192 C 2.425683 0.981653 -1.371394 H 3.087282 0.111166 -1.408070 H 2.894964 1.756530 -0.778598 H 1.443464 0.874464 -0.860228 Methanol-30water-NPT-pos-1_06413 FINAL SINGLE POINT ENERGY -115.606302520303 Magnitude (Debye) : 1.71587 O 2.227815 1.464442 -2.679528 H 1.749306 2.327821 -2.615697 C 2.423696 0.987166 -1.375704 H 3.088672 0.122958 -1.397352 H 2.906017 1.760695 -0.776345 H 1.428919 0.873371 -0.874944 Methanol-30water-NPT-pos-1_06414 FINAL SINGLE POINT ENERGY -115.606014475650 Magnitude (Debye) : 1.68191 O 2.229306 1.461022 -2.677538 H 1.733559 2.326687 -2.628174 C 2.421253 0.993151 -1.379168 H 3.084722 0.133879 -1.387042 H 2.921043 1.763748 -0.774366 H 1.421535 0.866135 -0.893371 Methanol-30water-NPT-pos-1_06415 FINAL SINGLE POINT ENERGY -115.606404010313 Magnitude (Debye) : 1.65466 O 2.230569 1.458246 -2.676359 H 1.722332 2.318293 -2.640343 C 2.418436 0.999697 -1.381513 H 3.076530 0.142234 -1.377746 H 2.937563 1.764425 -0.773867 H 1.421658 0.853673 -0.914187 Methanol-30water-NPT-pos-1_06416 FINAL SINGLE POINT ENERGY -115.607378169486 Magnitude (Debye) : 1.63550 O 2.231619 1.456204 -2.676174 H 1.716035 2.302528 -2.651859 C 2.415442 1.006822 -1.382600 H 3.065452 0.146449 -1.370061 H 2.953316 1.762065 -0.775590 H 1.427744 0.837032 -0.935232 Methanol-30water-NPT-pos-1_06417 FINAL SINGLE POINT ENERGY -115.608326897738 Magnitude (Debye) : 1.62479 O 2.232560 1.454807 -2.677114 H 1.713426 2.281968 -2.662416 C 2.412559 1.014418 -1.382431 H 3.052686 0.145612 -1.364550 H 2.966589 1.756846 -0.779571 H 1.436692 0.817274 -0.953855 Methanol-30water-NPT-pos-1_06418 FINAL SINGLE POINT ENERGY -115.608733210348 Magnitude (Debye) : 1.62193 O 2.233574 1.453810 -2.679244 H 1.711776 2.261392 -2.671842 C 2.410106 1.022238 -1.381130 H 3.038994 0.139854 -1.361708 H 2.976427 1.749788 -0.785097 H 1.444729 0.795439 -0.967472 Methanol-30water-NPT-pos-1_06419 FINAL SINGLE POINT ENERGY -115.608668087579 Magnitude (Debye) : 1.62557 O 2.234866 1.452904 -2.682557 H 1.707731 2.246287 -2.680148 C 2.408315 1.029901 -1.378901 H 3.024671 0.130383 -1.361900 H 2.982710 1.742571 -0.790825 H 1.448825 0.772694 -0.974261 Methanol-30water-NPT-pos-1_06420 FINAL SINGLE POINT ENERGY -115.608528588352 Magnitude (Debye) : 1.63392 O 2.236562 1.451880 -2.686972 H 1.699030 2.240231 -2.687472 C 2.407220 1.036931 -1.375980 H 3.009743 0.119161 -1.365288 H 2.986038 1.737193 -0.795057 H 1.447998 0.750595 -0.973720 Methanol-30water-NPT-pos-1_06421 FINAL SINGLE POINT ENERGY -115.608245853981 Magnitude (Debye) : 1.64526 O 2.238614 1.450773 -2.692347 H 1.686094 2.242734 -2.693971 C 2.406639 1.042831 -1.372592 H 2.994258 0.108375 -1.371757 H 2.987380 1.735438 -0.796206 H 1.443595 0.731216 -0.966718 Methanol-30water-NPT-pos-1_06422 FINAL SINGLE POINT ENERGY -115.607570228857 Magnitude (Debye) : 1.65848 O 2.240810 1.449832 -2.698495 H 1.671912 2.249713 -2.699784 C 2.406277 1.047193 -1.368939 H 2.978517 0.099916 -1.380890 H 2.987546 1.738267 -0.793360 H 1.438361 0.716899 -0.955032 Methanol-30water-NPT-pos-1_06423 FINAL SINGLE POINT ENERGY -115.606867012632 Magnitude (Debye) : 1.67370 O 2.242891 1.449373 -2.705203 H 1.660345 2.256033 -2.705052 C 2.405869 1.049799 -1.365183 H 2.963192 0.094968 -1.392002 H 2.986727 1.745374 -0.786707 H 1.435092 0.709764 -0.940712 Methanol-30water-NPT-pos-1_06424 FINAL SINGLE POINT ENERGY -115.606754475699 Magnitude (Debye) : 1.69215 O 2.244651 1.449630 -2.712239 H 1.654443 2.257795 -2.709955 C 2.405265 1.050669 -1.361453 H 2.949318 0.093790 -1.404216 H 2.984423 1.755224 -0.777561 H 1.435642 0.711256 -0.925579 Methanol-30water-NPT-pos-1_06425 FINAL SINGLE POINT ENERGY -115.607484128291 Magnitude (Debye) : 1.71522 O 2.245995 1.450689 -2.719378 H 1.655551 2.253436 -2.714697 C 2.404447 1.050034 -1.357869 H 2.938162 0.095708 -1.416566 H 2.979816 1.765573 -0.767926 H 1.440454 0.721882 -0.910942 Methanol-30water-NPT-pos-1_06426 FINAL SINGLE POINT ENERGY -115.608634152056 Magnitude (Debye) : 1.74338 O 2.246950 1.452459 -2.726403 H 1.662998 2.244059 -2.719471 C 2.403495 1.048259 -1.354565 H 2.930990 0.099346 -1.428087 H 2.972311 1.774205 -0.759877 H 1.448477 0.741137 -0.897474 Methanol-30water-NPT-pos-1_06427 FINAL SINGLE POINT ENERGY -115.609419317466 Magnitude (Debye) : 1.77546 O 2.247661 1.454681 -2.733118 H 1.674173 2.233325 -2.724406 C 2.402559 1.045754 -1.351722 H 2.928751 0.103069 -1.437886 H 2.961961 1.779564 -0.755024 H 1.457367 0.767602 -0.885223 Methanol-30water-NPT-pos-1_06428 FINAL SINGLE POINT ENERGY -115.609491472530 Magnitude (Debye) : 1.80866 O 2.248346 1.456975 -2.739359 H 1.685205 2.226594 -2.729537 C 2.401815 1.042876 -1.349566 H 2.931755 0.105555 -1.445162 H 2.949668 1.781130 -0.754185 H 1.464040 0.799211 -0.873803 Methanol-30water-NPT-pos-1_06429 FINAL SINGLE POINT ENERGY -115.609241634815 Magnitude (Debye) : 1.83915 O 2.249199 1.458986 -2.744998 H 1.692642 2.228734 -2.734795 C 2.401406 1.039856 -1.348344 H 2.939448 0.106240 -1.449219 H 2.937155 1.779522 -0.757286 H 1.465674 0.833668 -0.862813 Methanol-30water-NPT-pos-1_06430 FINAL SINGLE POINT ENERGY -115.608901431826 Magnitude (Debye) : 1.86311 O 2.250266 1.460563 -2.749947 H 1.695574 2.241234 -2.740020 C 2.401365 1.036777 -1.348275 H 2.950425 0.105427 -1.449499 H 2.926705 1.776310 -0.763475 H 1.460899 0.868859 -0.852396 Methanol-30water-NPT-pos-1_06431 FINAL SINGLE POINT ENERGY -115.608126559154 Magnitude (Debye) : 1.87782 O 2.251401 1.461829 -2.754149 H 1.696336 2.261103 -2.744991 C 2.401572 1.033616 -1.349485 H 2.962704 0.104003 -1.445659 H 2.920688 1.773501 -0.771484 H 1.450514 0.903049 -0.843569 Methanol-30water-NPT-pos-1_06432 FINAL SINGLE POINT ENERGY -115.606824073137 Magnitude (Debye) : 1.88227 O 2.252366 1.463066 -2.757577 H 1.698962 2.282773 -2.749442 C 2.401801 1.030361 -1.351975 H 2.974166 0.102941 -1.437649 H 2.920931 1.772758 -0.780189 H 1.437189 0.934824 -0.838026 Methanol-30water-NPT-pos-1_06433 FINAL SINGLE POINT ENERGY -115.605669212536 Magnitude (Debye) : 1.87742 O 2.252965 1.464536 -2.760232 H 1.707064 2.300975 -2.753083 C 2.401826 1.027101 -1.355630 H 2.982967 0.102862 -1.425769 H 2.928157 1.774645 -0.789150 H 1.424362 0.962979 -0.837509 Methanol-30water-NPT-pos-1_06434 FINAL SINGLE POINT ENERGY -115.605367301293 Magnitude (Debye) : 1.86568 O 2.253119 1.466376 -2.762146 H 1.722589 2.312560 -2.755631 C 2.401525 1.024075 -1.360248 H 2.987819 0.103781 -1.410659 H 2.941779 1.778351 -0.798791 H 1.415073 0.986510 -0.843178 Methanol-30water-NPT-pos-1_06435 FINAL SINGLE POINT ENERGY -115.605926115985 Magnitude (Debye) : 1.85026 O 2.252876 1.468543 -2.763370 H 1.745473 2.317222 -2.756822 C 2.400904 1.021627 -1.365604 H 2.988080 0.105075 -1.393234 H 2.960145 1.782064 -0.810094 H 1.411166 1.004685 -0.855225 Methanol-30water-NPT-pos-1_06436 FINAL SINGLE POINT ENERGY -115.606750642795 Magnitude (Debye) : 1.83439 O 2.252398 1.470817 -2.763982 H 1.773785 2.317647 -2.756439 C 2.400094 1.020117 -1.371499 H 2.983688 0.105645 -1.374595 H 2.981089 1.783736 -0.824040 H 1.412888 1.017142 -0.872753 Methanol-30water-NPT-pos-1_06437 FINAL SINGLE POINT ENERGY -115.607202892464 Magnitude (Debye) : 1.82064 O 2.251917 1.472826 -2.764080 H 1.804317 2.319007 -2.754332 C 2.399326 1.019828 -1.377808 H 2.974968 0.104228 -1.355941 H 3.002486 1.781793 -0.841121 H 1.418789 1.023937 -0.893838 Methanol-30water-NPT-pos-1_06438 FINAL SINGLE POINT ENERGY -115.607315660477 Magnitude (Debye) : 1.81024 O 2.251649 1.474171 -2.763784 H 1.833861 2.327120 -2.750419 C 2.398894 1.020898 -1.384480 H 2.962385 0.099783 -1.338501 H 3.022679 1.775552 -0.861091 H 1.425985 1.025542 -0.915789 Methanol-30water-NPT-pos-1_06439 FINAL SINGLE POINT ENERGY -115.607439724656 Magnitude (Debye) : 1.80275 O 2.251692 1.474630 -2.763236 H 1.860927 2.345175 -2.744690 C 2.399096 1.023285 -1.391510 H 2.946326 0.091842 -1.323501 H 3.040733 1.765352 -0.882923 H 1.430946 1.022776 -0.935646 Methanol-30water-NPT-pos-1_06440 FINAL SINGLE POINT ENERGY -115.607398178432 Magnitude (Debye) : 1.79624 O 2.251978 1.474319 -2.762586 H 1.886533 2.371301 -2.737260 C 2.400125 1.026767 -1.398890 H 2.927013 0.080680 -1.312134 H 3.056546 1.752458 -0.904931 H 1.430866 1.016701 -0.950931 Methanol-30water-NPT-pos-1_06441 FINAL SINGLE POINT ENERGY -115.606783157855 Magnitude (Debye) : 1.78783 O 2.252338 1.473626 -2.761975 H 1.913176 2.399602 -2.728443 C 2.401952 1.030981 -1.406550 H 2.904564 0.067248 -1.305508 H 3.070770 1.738761 -0.925008 H 1.425085 1.008551 -0.960345 Methanol-30water-NPT-pos-1_06442 FINAL SINGLE POINT ENERGY -115.605803389890 Magnitude (Debye) : 1.77495 O 2.252620 1.473005 -2.761532 H 1.943136 2.423466 -2.718783 C 2.404317 1.035483 -1.414334 H 2.879170 0.052907 -1.304561 H 3.084499 1.726279 -0.941031 H 1.415551 0.999713 -0.964000 Methanol-30water-NPT-pos-1_06443 FINAL SINGLE POINT ENERGY -115.605139414689 Magnitude (Debye) : 1.75680 O 2.252745 1.472818 -2.761363 H 1.977524 2.438195 -2.708994 C 2.406827 1.039836 -1.422019 H 2.851272 0.039092 -1.309959 H 3.098710 1.716478 -0.951362 H 1.405908 0.991710 -0.963023 Methanol-30water-NPT-pos-1_06444 FINAL SINGLE POINT ENERGY -115.605311107650 Magnitude (Debye) : 1.73511 O 2.252717 1.473253 -2.761556 H 2.016146 2.442170 -2.699850 C 2.409126 1.043688 -1.429339 H 2.821674 0.026980 -1.322010 H 3.113672 1.709692 -0.955329 H 1.399960 0.986105 -0.958911 Methanol-30water-NPT-pos-1_06445 FINAL SINGLE POINT ENERGY -115.606110532887 Magnitude (Debye) : 1.71393 O 2.252604 1.474305 -2.762184 H 2.057775 2.437194 -2.692055 C 2.411005 1.046822 -1.436017 H 2.791548 0.017254 -1.340609 H 3.128667 1.704956 -0.953419 H 1.400465 0.984335 -0.952990 Methanol-30water-NPT-pos-1_06446 FINAL SINGLE POINT ENERGY -115.606936785251 Magnitude (Debye) : 1.69867 O 2.252500 1.475777 -2.763302 H 2.100616 2.428282 -2.686108 C 2.412426 1.049147 -1.441803 H 2.762321 0.009971 -1.365226 H 3.142269 1.700397 -0.947083 H 1.408540 0.987549 -0.946131 Methanol-30water-NPT-pos-1_06447 FINAL SINGLE POINT ENERGY -115.607475531725 Magnitude (Debye) : 1.69444 O 2.252487 1.477362 -2.764950 H 2.142936 2.422392 -2.682253 C 2.413489 1.050658 -1.446512 H 2.735484 0.004605 -1.394937 H 3.152975 1.693913 -0.938273 H 1.423548 0.996478 -0.938615 Methanol-30water-NPT-pos-1_06448 FINAL SINGLE POINT ENERGY -115.607985837063 Magnitude (Debye) : 1.70372 O 2.252594 1.478817 -2.767138 H 2.183672 2.425380 -2.680608 C 2.414373 1.051378 -1.450059 H 2.712333 0.000263 -1.428484 H 3.159857 1.683808 -0.928939 H 1.443267 1.011350 -0.930124 Methanol-30water-NPT-pos-1_06449 FINAL SINGLE POINT ENERGY -115.608446188142 Magnitude (Debye) : 1.72474 O 2.252794 1.480188 -2.769834 H 2.222601 2.438406 -2.681443 C 2.415292 1.051317 -1.452489 H 2.693723 -0.003944 -1.464347 H 3.162992 1.669184 -0.920646 H 1.464361 1.031873 -0.919875 Methanol-30water-NPT-pos-1_06450 FINAL SINGLE POINT ENERGY -115.608372769777 Magnitude (Debye) : 1.75179 O 2.253045 1.481842 -2.772949 H 2.259803 2.457176 -2.685258 C 2.416425 1.050436 -1.453964 H 2.679893 -0.008542 -1.500804 H 3.163616 1.650100 -0.914331 H 1.483219 1.057296 -0.906979 Methanol-30water-NPT-pos-1_06451 FINAL SINGLE POINT ENERGY -115.607719097370 Magnitude (Debye) : 1.77749 O 2.253335 1.484280 -2.776365 H 2.295057 2.474861 -2.692540 C 2.417838 1.048641 -1.454727 H 2.670430 -0.013501 -1.536000 H 3.164003 1.627505 -0.910226 H 1.497120 1.086501 -0.891042 Methanol-30water-NPT-pos-1_06452 FINAL SINGLE POINT ENERGY -115.607063712710 Magnitude (Debye) : 1.79565 O 2.253690 1.487916 -2.779958 H 2.327798 2.485616 -2.703463 C 2.419432 1.045819 -1.455036 H 2.664383 -0.018347 -1.568049 H 3.167045 1.602961 -0.907974 H 1.505255 1.118077 -0.872742 Methanol-30water-NPT-pos-1_06453 FINAL SINGLE POINT ENERGY -115.606929576690 Magnitude (Debye) : 1.80301 O 2.254164 1.492953 -2.783616 H 2.357410 2.486528 -2.717770 C 2.420971 1.041905 -1.455103 H 2.660484 -0.022491 -1.595197 H 3.175506 1.578120 -0.906998 H 1.508927 1.150367 -0.853949 Methanol-30water-NPT-pos-1_06454 FINAL SINGLE POINT ENERGY -115.607311247367 Magnitude (Debye) : 1.79983 O 2.254805 1.499339 -2.787247 H 2.383580 2.478264 -2.734813 C 2.422193 1.036965 -1.455059 H 2.657390 -0.025602 -1.616027 H 3.191105 1.554117 -0.907038 H 1.510805 1.181560 -0.837222 Methanol-30water-NPT-pos-1_06455 FINAL SINGLE POINT ENERGY -115.607717497630 Magnitude (Debye) : 1.78948 O 2.255638 1.506772 -2.790775 H 2.406574 2.465024 -2.753662 C 2.422949 1.031219 -1.454950 H 2.653876 -0.027862 -1.629624 H 3.213823 1.531175 -0.908569 H 1.513797 1.209896 -0.825014 Methanol-30water-NPT-pos-1_06456 FINAL SINGLE POINT ENERGY -115.607771044821 Magnitude (Debye) : 1.77727 O 2.256638 1.514744 -2.794125 H 2.427335 2.453657 -2.773277 C 2.423259 1.025021 -1.454768 H 2.648937 -0.030013 -1.635672 H 3.241852 1.508677 -0.912775 H 1.520137 1.233903 -0.818993 Methanol-30water-NPT-pos-1_06457 FINAL SINGLE POINT ENERGY -115.607753130616 Magnitude (Debye) : 1.76832 O 2.257746 1.522708 -2.797217 H 2.447171 2.451106 -2.792697 C 2.423303 1.018778 -1.454509 H 2.641804 -0.033202 -1.634458 H 3.272238 1.485633 -0.921084 H 1.530847 1.252614 -0.819667 Methanol-30water-NPT-pos-1_06458 FINAL SINGLE POINT ENERGY -115.607984145264 Magnitude (Debye) : 1.76543 O 2.258916 1.530328 -2.799961 H 2.466916 2.460477 -2.811088 C 2.423372 1.012859 -1.454230 H 2.631905 -0.038639 -1.626790 H 3.301794 1.461196 -0.934591 H 1.545512 1.265716 -0.826232 Methanol-30water-NPT-pos-1_06459 FINAL SINGLE POINT ENERGY -115.607966263840 Magnitude (Debye) : 1.76854 O 2.260167 1.537622 -2.802274 H 2.486191 2.478859 -2.827582 C 2.423814 1.007517 -1.454094 H 2.618787 -0.047174 -1.613858 H 3.327896 1.434998 -0.953655 H 1.562267 1.273644 -0.836617 Methanol-30water-NPT-pos-1_06460 FINAL SINGLE POINT ENERGY -115.607230090496 Magnitude (Debye) : 1.77546 O 2.261572 1.544852 -2.804104 H 2.503613 2.499398 -2.841147 C 2.424981 1.002847 -1.454370 H 2.602074 -0.058923 -1.597081 H 3.349010 1.407267 -0.977755 H 1.578129 1.277551 -0.847777 Methanol-30water-NPT-pos-1_06461 FINAL SINGLE POINT ENERGY -115.606252132731 Magnitude (Debye) : 1.78279 O 2.263220 1.552281 -2.805431 H 2.517673 2.515254 -2.850718 C 2.427151 0.998779 -1.455397 H 2.581473 -0.073117 -1.577988 H 3.364942 1.378795 -1.005523 H 1.589849 1.279061 -0.856380 Methanol-30water-NPT-pos-1_06462 FINAL SINGLE POINT ENERGY -115.605813491689 Magnitude (Debye) : 1.78689 O 2.265172 1.560032 -2.806259 H 2.527456 2.522221 -2.855434 C 2.430412 0.995146 -1.457488 H 2.556845 -0.088249 -1.558153 H 3.376856 1.350791 -1.034928 H 1.595301 1.279763 -0.859876 Methanol-30water-NPT-pos-1_06463 FINAL SINGLE POINT ENERGY -115.606005710201 Magnitude (Debye) : 1.78496 O 2.267439 1.568025 -2.806610 H 2.532979 2.519671 -2.854807 C 2.434573 0.991765 -1.460831 H 2.528305 -0.102442 -1.539149 H 3.386981 1.324637 -1.063579 H 1.594751 1.280683 -0.857469 Methanol-30water-NPT-pos-1_06464 FINAL SINGLE POINT ENERGY -115.606161791686 Magnitude (Debye) : 1.77627 O 2.269976 1.575981 -2.806504 H 2.535254 2.510655 -2.848766 C 2.439197 0.988506 -1.465435 H 2.496304 -0.113890 -1.522500 H 3.397905 1.301528 -1.089169 H 1.590995 1.282122 -0.850291 Methanol-30water-NPT-pos-1_06465 FINAL SINGLE POINT ENERGY -115.605765315567 Magnitude (Debye) : 1.76267 O 2.272676 1.583451 -2.805948 H 2.536115 2.501310 -2.837583 C 2.443761 0.985324 -1.471155 H 2.461647 -0.121245 -1.509612 H 3.411517 1.282087 -1.109981 H 1.588196 1.283954 -0.840646 Methanol-30water-NPT-pos-1_06466 FINAL SINGLE POINT ENERGY -115.605251615177 Magnitude (Debye) : 1.74792 O 2.275409 1.589941 -2.804942 H 2.537621 2.498806 -2.821653 C 2.447854 0.982257 -1.477742 H 2.425442 -0.123877 -1.501696 H 3.428060 1.266104 -1.125248 H 1.590329 1.286060 -0.830966 Methanol-30water-NPT-pos-1_06467 FINAL SINGLE POINT ENERGY -115.605329433943 Magnitude (Debye) : 1.73658 O 2.278082 1.595153 -2.803488 H 2.540949 2.507529 -2.801267 C 2.451289 0.979407 -1.484905 H 2.388983 -0.121996 -1.499709 H 3.445927 1.252586 -1.135199 H 1.600105 1.288599 -0.823056 Methanol-30water-NPT-pos-1_06468 FINAL SINGLE POINT ENERGY -115.605794573153 Magnitude (Debye) : 1.73278 O 2.280705 1.599177 -2.801589 H 2.545499 2.525974 -2.776657 C 2.454092 0.976903 -1.492367 H 2.353581 -0.116613 -1.504292 H 3.462371 1.240071 -1.140772 H 1.618512 1.292089 -0.817728 Methanol-30water-NPT-pos-1_06469 FINAL SINGLE POINT ENERGY -115.606024668543 Magnitude (Debye) : 1.73852 O 2.283377 1.602432 -2.799242 H 2.549244 2.547782 -2.748349 C 2.456437 0.974859 -1.499918 H 2.320402 -0.109324 -1.515736 H 3.474652 1.227027 -1.143224 H 1.644776 1.297361 -0.814698 Methanol-30water-NPT-pos-1_06470 FINAL SINGLE POINT ENERGY -115.606119517660 Magnitude (Debye) : 1.75231 O 2.286221 1.605433 -2.796437 H 2.549928 2.565678 -2.717374 C 2.458564 0.973331 -1.507444 H 2.290349 -0.101906 -1.533946 H 3.481013 1.212158 -1.143804 H 1.676607 1.305450 -0.812673 Methanol-30water-NPT-pos-1_06471 FINAL SINGLE POINT ENERGY -115.606669349805 Magnitude (Debye) : 1.76955 O 2.289337 1.608597 -2.793180 H 2.546004 2.574582 -2.685129 C 2.460712 0.972280 -1.514929 H 2.264018 -0.095795 -1.558417 H 3.481228 1.194563 -1.143547 H 1.710738 1.317382 -0.809690 Methanol-30water-NPT-pos-1_06472 FINAL SINGLE POINT ENERGY -115.607916664895 Magnitude (Debye) : 1.78417 O 2.292779 1.612169 -2.789508 H 2.536986 2.572849 -2.653086 C 2.463032 0.971566 -1.522411 H 2.241727 -0.091638 -1.588199 H 3.476735 1.173778 -1.143168 H 1.743804 1.333820 -0.803802 Methanol-30water-NPT-pos-1_06473 FINAL SINGLE POINT ENERGY -115.609324160442 Magnitude (Debye) : 1.79067 O 2.296558 1.616196 -2.785509 H 2.523437 2.562481 -2.622442 C 2.465514 0.970979 -1.529911 H 2.223567 -0.089135 -1.621882 H 3.470373 1.149732 -1.143033 H 1.773379 1.354616 -0.794024 Methanol-30water-NPT-pos-1_06474 FINAL SINGLE POINT ENERGY -115.609952505497 Magnitude (Debye) : 1.78634 O 2.300636 1.620535 -2.781314 H 2.506745 2.548779 -2.593816 C 2.467972 0.970301 -1.537356 H 2.209436 -0.087280 -1.657644 H 3.465673 1.122617 -1.143251 H 1.798627 1.378485 -0.781040 Methanol-30water-NPT-pos-1_06475 FINAL SINGLE POINT ENERGY -115.609473404855 Magnitude (Debye) : 1.77249 O 2.304946 1.624914 -2.777086 H 2.488645 2.539037 -2.567148 C 2.470133 0.969358 -1.544554 H 2.199021 -0.084879 -1.693401 H 3.465765 1.092722 -1.143918 H 1.820150 1.403113 -0.767093 Methanol-30water-NPT-pos-1_06476 FINAL SINGLE POINT ENERGY -115.608497590212 Magnitude (Debye) : 1.75391 O 2.309431 1.629098 -2.772984 H 2.470455 2.539601 -2.542090 C 2.471791 0.968043 -1.551220 H 2.191789 -0.081080 -1.727036 H 3.472236 1.060318 -1.145442 H 1.839251 1.425682 -0.755114 Methanol-30water-NPT-pos-1_06477 FINAL SINGLE POINT ENERGY -115.607533269695 Magnitude (Debye) : 1.73637 O 2.314072 1.633108 -2.769092 H 2.452458 2.552257 -2.518901 C 2.472922 0.966311 -1.557042 H 2.186974 -0.075717 -1.756646 H 3.484528 1.025684 -1.148718 H 1.857174 1.443528 -0.747691 Methanol-30water-NPT-pos-1_06478 FINAL SINGLE POINT ENERGY -115.606407515872 Magnitude (Debye) : 1.72395 O 2.318891 1.637275 -2.765395 H 2.434061 2.573219 -2.498953 C 2.473698 0.964145 -1.561746 H 2.183607 -0.069384 -1.780737 H 3.500277 0.989255 -1.154970 H 1.874646 1.454651 -0.746325 Methanol-30water-NPT-pos-1_06479 FINAL SINGLE POINT ENERGY -115.605197389914 Magnitude (Debye) : 1.71779 O 2.323904 1.642074 -2.761819 H 2.414603 2.595815 -2.484188 C 2.474437 0.961534 -1.565172 H 2.180597 -0.063278 -1.798357 H 3.516325 0.951749 -1.165349 H 1.891703 1.458039 -0.751068 Methanol-30water-NPT-pos-1_06480 FINAL SINGLE POINT ENERGY -115.604508607986 Magnitude (Debye) : 1.71635 O 2.329111 1.647914 -2.758307 H 2.393923 2.613906 -2.476173 C 2.475514 0.958437 -1.567325 H 2.176837 -0.058852 -1.809133 H 3.529779 0.914159 -1.180537 H 1.907665 1.453834 -0.760417 Methanol-30water-NPT-pos-1_06481 FINAL SINGLE POINT ENERGY -115.604873695070 Magnitude (Debye) : 1.71629 O 2.334489 1.655015 -2.754856 H 2.372420 2.623830 -2.475510 C 2.477295 0.954765 -1.568398 H 2.171351 -0.057360 -1.813227 H 3.538733 0.877628 -1.200535 H 1.921236 1.443328 -0.771451 Methanol-30water-NPT-pos-1_06482 FINAL SINGLE POINT ENERGY -115.606218309436 Magnitude (Debye) : 1.71388 O 2.340012 1.663369 -2.751533 H 2.350819 2.625058 -2.481661 C 2.480074 0.950382 -1.568743 H 2.163424 -0.059432 -1.811228 H 3.542605 0.843291 -1.224635 H 1.930791 1.428690 -0.780340 Methanol-30water-NPT-pos-1_06483 FINAL SINGLE POINT ENERGY -115.607919788744 Magnitude (Debye) : 1.70661 O 2.345656 1.672724 -2.748451 H 2.329863 2.620299 -2.492975 C 2.483991 0.945141 -1.568777 H 2.152698 -0.064831 -1.804033 H 3.542187 0.812096 -1.251517 H 1.935008 1.412306 -0.783407 Methanol-30water-NPT-pos-1_06484 FINAL SINGLE POINT ENERGY -115.609159822702 Magnitude (Debye) : 1.69433 O 2.351399 1.682604 -2.745738 H 2.310015 2.615069 -2.506923 C 2.488958 0.938961 -1.568848 H 2.139200 -0.072495 -1.792737 H 3.539480 0.784681 -1.279423 H 1.933744 1.395871 -0.778566 Methanol-30water-NPT-pos-1_06485 FINAL SINGLE POINT ENERGY -115.609513688917 Magnitude (Debye) : 1.67910 O 2.357220 1.692414 -2.743486 H 2.291283 2.615978 -2.520688 C 2.494631 0.931885 -1.569123 H 2.123314 -0.080830 -1.778563 H 3.537272 0.761295 -1.306408 H 1.928616 1.379820 -0.766284 Methanol-30water-NPT-pos-1_06486 FINAL SINGLE POINT ENERGY -115.609115328639 Magnitude (Debye) : 1.66425 O 2.363083 1.701668 -2.741690 H 2.273387 2.627331 -2.532085 C 2.500492 0.924079 -1.569575 H 2.105719 -0.088126 -1.762817 H 3.538400 0.741832 -1.330662 H 1.922717 1.363553 -0.749268 Methanol-30water-NPT-pos-1_06487 FINAL SINGLE POINT ENERGY -115.608044875404 Magnitude (Debye) : 1.65332 O 2.368922 1.710193 -2.740223 H 2.256287 2.648029 -2.540228 C 2.506024 0.915775 -1.570063 H 2.087295 -0.092963 -1.746857 H 3.544734 0.725986 -1.350836 H 1.919627 1.346202 -0.731147 Methanol-30water-NPT-pos-1_06488 FINAL SINGLE POINT ENERGY -115.606348730695 Magnitude (Debye) : 1.64943 O 2.374629 1.718128 -2.738880 H 2.240557 2.672087 -2.545291 C 2.510885 0.907208 -1.570424 H 2.069008 -0.094526 -1.732048 H 3.556328 0.713450 -1.366263 H 1.922404 1.327323 -0.715142 Methanol-30water-NPT-pos-1_06489 FINAL SINGLE POINT ENERGY -115.604606701284 Magnitude (Debye) : 1.65469 O 2.380092 1.725719 -2.737456 H 2.227196 2.692192 -2.547751 C 2.514998 0.898594 -1.570546 H 2.051784 -0.092771 -1.719721 H 3.571303 0.704008 -1.376959 H 1.932973 1.307215 -0.703264 Methanol-30water-NPT-pos-1_06490 FINAL SINGLE POINT ENERGY -115.603596741871 Magnitude (Debye) : 1.66953 O 2.385234 1.733139 -2.735795 H 2.217139 2.702906 -2.547854 C 2.518519 0.890121 -1.570414 H 2.036388 -0.088427 -1.711113 H 3.586577 0.697466 -1.383446 H 1.951891 1.286953 -0.695999 Methanol-30water-NPT-pos-1_06491 FINAL SINGLE POINT ENERGY -115.603645518535 Magnitude (Debye) : 1.69251 O 2.390038 1.740402 -2.733813 H 2.210864 2.702116 -2.545444 C 2.521763 0.881958 -1.570134 H 2.023341 -0.082814 -1.707273 H 3.599006 0.693494 -1.386542 H 1.978351 1.268244 -0.692280 Methanol-30water-NPT-pos-1_06492 FINAL SINGLE POINT ENERGY -115.604350647714 Magnitude (Debye) : 1.72052 O 2.394551 1.747333 -2.731491 H 2.208150 2.691442 -2.539932 C 2.525094 0.874246 -1.569923 H 2.012922 -0.077498 -1.708947 H 3.606349 0.691514 -1.387191 H 2.010382 1.253177 -0.689728 Methanol-30water-NPT-pos-1_06493 FINAL SINGLE POINT ENERGY -115.605037895897 Magnitude (Debye) : 1.74944 O 2.398869 1.753574 -2.728859 H 2.208007 2.676001 -2.530288 C 2.528827 0.867095 -1.570064 H 2.005245 -0.073824 -1.716418 H 3.607846 0.690670 -1.386343 H 2.045307 1.243791 -0.685303 Methanol-30water-NPT-pos-1_06494 FINAL SINGLE POINT ENERGY -115.605561651169 Magnitude (Debye) : 1.77505 O 2.403106 1.758647 -2.725972 H 2.208896 2.663070 -2.515156 C 2.533121 0.860584 -1.570811 H 2.000389 -0.072504 -1.729380 H 3.604408 0.689887 -1.384860 H 2.080486 1.241473 -0.676490 Methanol-30water-NPT-pos-1_06495 FINAL SINGLE POINT ENERGY -115.606270971992 Magnitude (Debye) : 1.79420 O 2.407342 1.762156 -2.722865 H 2.209430 2.658821 -2.493385 C 2.537915 0.854790 -1.572279 H 1.998485 -0.073405 -1.746889 H 3.598458 0.687975 -1.383444 H 2.114060 1.246348 -0.662660 Methanol-30water-NPT-pos-1_06496 FINAL SINGLE POINT ENERGY -115.606915656220 Magnitude (Debye) : 1.80611 O 2.411565 1.764032 -2.719499 H 2.209331 2.664342 -2.464953 C 2.542952 0.849809 -1.574389 H 1.999695 -0.075678 -1.767452 H 3.593354 0.683794 -1.382599 H 2.145206 1.257045 -0.645680 Methanol-30water-NPT-pos-1_06497 FINAL SINGLE POINT ENERGY -115.606721765771 Magnitude (Debye) : 1.81254 O 2.415673 1.764585 -2.715744 H 2.209714 2.674861 -2.431453 C 2.547915 0.845747 -1.576917 H 2.004101 -0.078144 -1.789253 H 3.592357 0.676446 -1.382707 H 2.173799 1.271070 -0.629201 Methanol-30water-NPT-pos-1_06498 FINAL SINGLE POINT ENERGY -115.605773403953 Magnitude (Debye) : 1.81652 O 2.419534 1.764310 -2.711430 H 2.212357 2.683124 -2.395532 C 2.552605 0.842698 -1.579602 H 2.011568 -0.079747 -1.810431 H 3.597386 0.665480 -1.384182 H 2.199887 1.285554 -0.617188 Methanol-30water-NPT-pos-1_06499 FINAL SINGLE POINT ENERGY -115.605051694890 Magnitude (Debye) : 1.82065 O 2.423060 1.763651 -2.706421 H 2.218763 2.683210 -2.359884 C 2.557052 0.840697 -1.582226 H 2.021645 -0.079893 -1.829345 H 3.608212 0.651025 -1.387588 H 2.223360 1.297952 -0.612641 Methanol-30water-NPT-pos-1_06500 FINAL SINGLE POINT ENERGY -115.605262368627 Magnitude (Debye) : 1.82617 O 2.426232 1.762893 -2.700669 H 2.229670 2.672431 -2.326499 C 2.561514 0.839705 -1.584663 H 2.033555 -0.078597 -1.844741 H 3.622626 0.633784 -1.393604 H 2.243858 1.306496 -0.616879 Methanol-30water-NPT-pos-1_06501 FINAL SINGLE POINT ENERGY -115.606221052424 Magnitude (Debye) : 1.83271 O 2.429107 1.762126 -2.694233 H 2.244922 2.651753 -2.296290 C 2.566391 0.839593 -1.586903 H 2.046256 -0.076426 -1.855828 H 3.637457 0.614878 -1.402814 H 2.260793 1.310436 -0.629274 Methanol-30water-NPT-pos-1_06502 FINAL SINGLE POINT ENERGY -115.607048020138 Magnitude (Debye) : 1.83896 O 2.431788 1.761258 -2.687290 H 2.263557 2.625512 -2.268896 C 2.572101 0.840129 -1.589062 H 2.058563 -0.074296 -1.862257 H 3.649725 0.595624 -1.415496 H 2.273399 1.310113 -0.647237 Methanol-30water-NPT-pos-1_06503 FINAL SINGLE POINT ENERGY -115.607100687875 Magnitude (Debye) : 1.84359 O 2.434394 1.760053 -2.680106 H 2.284111 2.600425 -2.242750 C 2.578983 0.840987 -1.591356 H 2.069310 -0.073170 -1.864027 H 3.657458 0.577316 -1.431480 H 2.280815 1.306824 -0.666562 Methanol-30water-NPT-pos-1_06504 FINAL SINGLE POINT ENERGY -115.606735890535 Magnitude (Debye) : 1.84581 O 2.437013 1.758265 -2.672978 H 2.305232 2.583253 -2.215805 C 2.587218 0.841773 -1.594038 H 2.077525 -0.073727 -1.861371 H 3.660090 0.561043 -1.450125 H 2.282309 1.302354 -0.682363 Methanol-30water-NPT-pos-1_06505 FINAL SINGLE POINT ENERGY -115.606578060144 Magnitude (Debye) : 1.84488 O 2.439653 1.755832 -2.666107 H 2.326280 2.577493 -2.187163 C 2.596770 0.842102 -1.597272 H 2.082561 -0.076118 -1.854652 H 3.658560 0.547539 -1.470364 H 2.277699 1.298119 -0.690733 Methanol-30water-NPT-pos-1_06506 FINAL SINGLE POINT ENERGY -115.606297338565 Magnitude (Debye) : 1.83955 O 2.442252 1.752991 -2.659523 H 2.347437 2.581512 -2.158355 C 2.607352 0.841692 -1.601006 H 2.084185 -0.079900 -1.844322 H 3.655177 0.537088 -1.490827 H 2.267865 1.294306 -0.690430 Methanol-30water-NPT-pos-1_06507 FINAL SINGLE POINT ENERGY -115.605185016900 Magnitude (Debye) : 1.82858 O 2.444725 1.750179 -2.653119 H 2.369185 2.590143 -2.132734 C 2.618461 0.840407 -1.604950 H 2.082614 -0.084158 -1.830944 H 3.653189 0.529498 -1.510024 H 2.254939 1.289724 -0.683309 Methanol-30water-NPT-pos-1_06508 FINAL SINGLE POINT ENERGY -115.603516541525 Magnitude (Debye) : 1.81216 O 2.447010 1.747838 -2.646777 H 2.391750 2.597865 -2.113718 C 2.629498 0.838223 -1.608674 H 2.078487 -0.087779 -1.815241 H 3.655905 0.524257 -1.526570 H 2.241907 1.282532 -0.673109 Methanol-30water-NPT-pos-1_06509 FINAL SINGLE POINT ENERGY -115.602373028094 Magnitude (Debye) : 1.79256 O 2.449096 1.746278 -2.640444 H 2.414924 2.600919 -2.103524 C 2.639939 0.835146 -1.611746 H 2.072780 -0.089771 -1.798148 H 3.665487 0.520848 -1.539407 H 2.231886 1.271201 -0.663695 Methanol-30water-NPT-pos-1_06510 FINAL SINGLE POINT ENERGY -115.602512260062 Magnitude (Debye) : 1.77365 O 2.451015 1.745632 -2.634166 H 2.438179 2.598007 -2.102750 C 2.649488 0.831168 -1.613824 H 2.066658 -0.089555 -1.780824 H 3.681935 0.519081 -1.547939 H 2.227490 1.255121 -0.657816 Methanol-30water-NPT-pos-1_06511 FINAL SINGLE POINT ENERGY -115.603704825763 Magnitude (Debye) : 1.75968 O 2.452821 1.745843 -2.628082 H 2.460908 2.590339 -2.110378 C 2.658122 0.826254 -1.614699 H 2.061273 -0.087153 -1.764609 H 3.702967 0.519167 -1.552041 H 2.230435 1.234770 -0.656576 Methanol-30water-NPT-pos-1_06512 FINAL SINGLE POINT ENERGY -115.605064784269 Magnitude (Debye) : 1.75404 O 2.454566 1.746666 -2.622397 H 2.482684 2.581446 -2.123917 C 2.666034 0.820373 -1.614306 H 2.057550 -0.083261 -1.750929 H 3.724913 0.521482 -1.551991 H 2.241346 1.211604 -0.659303 Methanol-30water-NPT-pos-1_06513 FINAL SINGLE POINT ENERGY -115.605946397118 Magnitude (Debye) : 1.75804 O 2.456273 1.747709 -2.617339 H 2.503426 2.576409 -2.139885 C 2.673521 0.813534 -1.612726 H 2.056034 -0.079148 -1.741141 H 3.744024 0.526226 -1.548371 H 2.259706 1.187819 -0.663664 Methanol-30water-NPT-pos-1_06514 FINAL SINGLE POINT ENERGY -115.606534241398 Magnitude (Debye) : 1.76985 O 2.457922 1.748560 -2.613070 H 2.523377 2.579886 -2.154978 C 2.680883 0.805809 -1.610170 H 2.056867 -0.076387 -1.736362 H 3.757568 0.533177 -1.541972 H 2.283983 1.165977 -0.666071 Methanol-30water-NPT-pos-1_06515 FINAL SINGLE POINT ENERGY -115.607255288299 Magnitude (Debye) : 1.78455 O 2.459476 1.748974 -2.609594 H 2.542830 2.593234 -2.167631 C 2.688324 0.797350 -1.606927 H 2.059911 -0.076426 -1.737272 H 3.764490 0.541612 -1.533719 H 2.312039 1.148452 -0.662647 Methanol-30water-NPT-pos-1_06516 FINAL SINGLE POINT ENERGY -115.607961755780 Magnitude (Debye) : 1.79573 O 2.460918 1.748980 -2.606737 H 2.561748 2.613103 -2.178613 C 2.695886 0.788399 -1.603255 H 2.064989 -0.080124 -1.743961 H 3.765653 0.550362 -1.524594 H 2.341772 1.136749 -0.650767 Methanol-30water-NPT-pos-1_06517 FINAL SINGLE POINT ENERGY -115.608217665993 Magnitude (Debye) : 1.79837 O 2.462262 1.748791 -2.604234 H 2.579675 2.633193 -2.189951 C 2.703406 0.779278 -1.599276 H 2.072096 -0.087429 -1.755852 H 3.763684 0.557976 -1.515554 H 2.371702 1.130969 -0.630519 Methanol-30water-NPT-pos-1_06518 FINAL SINGLE POINT ENERGY -115.607971613910 Magnitude (Debye) : 1.79112 O 2.463553 1.748619 -2.601846 H 2.595986 2.647396 -2.203397 C 2.710568 0.770358 -1.594943 H 2.081474 -0.097393 -1.771762 H 3.762302 0.562976 -1.507461 H 2.401043 1.129803 -0.604953 Methanol-30water-NPT-pos-1_06519 FINAL SINGLE POINT ENERGY -115.607618834244 Magnitude (Debye) : 1.77678 O 2.464846 1.748551 -2.599427 H 2.610244 2.652035 -2.219579 C 2.717057 0.762002 -1.590121 H 2.093487 -0.108486 -1.790092 H 3.765090 0.564188 -1.501076 H 2.429347 1.131091 -0.578845 Methanol-30water-NPT-pos-1_06520 FINAL SINGLE POINT ENERGY -115.607508887866 Magnitude (Debye) : 1.76091 O 2.466186 1.748492 -2.596934 H 2.622483 2.646822 -2.237835 C 2.722716 0.754505 -1.584689 H 2.108398 -0.119083 -1.809087 H 3.773994 0.561044 -1.497104 H 2.456128 1.132553 -0.556971 Methanol-30water-NPT-pos-1_06521 FINAL SINGLE POINT ENERGY -115.607477686280 Magnitude (Debye) : 1.74926 O 2.467583 1.748153 -2.594414 H 2.633363 2.634972 -2.256344 C 2.727652 0.748069 -1.578610 H 2.126145 -0.127898 -1.827079 H 3.788409 0.553718 -1.496213 H 2.480710 1.132341 -0.542836 Methanol-30water-NPT-pos-1_06522 FINAL SINGLE POINT ENERGY -115.607250111859 Magnitude (Debye) : 1.74552 O 2.468996 1.747091 -2.591960 H 2.644164 2.622419 -2.272564 C 2.732190 0.742799 -1.571961 H 2.146196 -0.134271 -1.842665 H 3.805502 0.543036 -1.498948 H 2.502241 1.129333 -0.538028 Methanol-30water-NPT-pos-1_06523 FINAL SINGLE POINT ENERGY -115.607073884812 Magnitude (Debye) : 1.75001 O 2.470344 1.744853 -2.589652 H 2.656393 2.615449 -2.284121 C 2.736762 0.738721 -1.564949 H 2.167529 -0.138265 -1.854819 H 3.821505 0.530227 -1.505563 H 2.519756 1.123268 -0.541971 Methanol-30water-NPT-pos-1_06524 FINAL SINGLE POINT ENERGY -115.607208974024 Magnitude (Debye) : 1.76006 O 2.471552 1.741204 -2.587482 H 2.670994 2.616996 -2.290029 C 2.741780 0.735789 -1.557923 H 2.188737 -0.140567 -1.862923 H 3.833093 0.516654 -1.515898 H 2.532241 1.114784 -0.551895 Methanol-30water-NPT-pos-1_06525 FINAL SINGLE POINT ENERGY -115.607244858694 Magnitude (Debye) : 1.77156 O 2.472608 1.736275 -2.585329 H 2.687701 2.624466 -2.291262 C 2.747552 0.733900 -1.551357 H 2.208229 -0.142234 -1.866723 H 3.838309 0.503586 -1.529358 H 2.538725 1.105310 -0.563188 Methanol-30water-NPT-pos-1_06526 FINAL SINGLE POINT ENERGY -115.607007897011 Magnitude (Debye) : 1.78028 O 2.473563 1.730452 -2.583025 H 2.705220 2.631591 -2.289988 C 2.754236 0.732909 -1.545776 H 2.224489 -0.144319 -1.866218 H 3.836977 0.492043 -1.544979 H 2.538464 1.096667 -0.570492 Methanol-30water-NPT-pos-1_06527 FINAL SINGLE POINT ENERGY -115.607115384970 Magnitude (Debye) : 1.78273 O 2.474495 1.724143 -2.580437 H 2.722014 2.632225 -2.288317 C 2.761791 0.732674 -1.541599 H 2.236337 -0.147499 -1.861504 H 3.830742 0.482684 -1.561546 H 2.531295 1.090300 -0.569746 Methanol-30water-NPT-pos-1_06528 FINAL SINGLE POINT ENERGY -115.607912381728 Magnitude (Debye) : 1.77657 O 2.475466 1.717625 -2.577513 H 2.737004 2.622953 -2.287547 C 2.769956 0.733106 -1.538964 H 2.243124 -0.151818 -1.852663 H 3.822782 0.475743 -1.577738 H 2.518058 1.086512 -0.560281 Methanol-30water-NPT-pos-1_06529 FINAL SINGLE POINT ENERGY -115.608834642303 Magnitude (Debye) : 1.76133 O 2.476499 1.710975 -2.574296 H 2.749980 2.604011 -2.287950 C 2.778280 0.734168 -1.537690 H 2.244842 -0.156646 -1.839742 H 3.817090 0.471075 -1.592286 H 2.500761 1.084368 -0.545209 Methanol-30water-NPT-pos-1_06530 FINAL SINGLE POINT ENERGY -115.609196733800 Magnitude (Debye) : 1.73921 O 2.477561 1.704078 -2.570906 H 2.761764 2.579144 -2.288851 C 2.786243 0.735823 -1.537395 H 2.242113 -0.160873 -1.822851 H 3.817227 0.468360 -1.604076 H 2.482219 1.082381 -0.529698 Methanol-30water-NPT-pos-1_06531 FINAL SINGLE POINT ENERGY -115.608974885521 Magnitude (Debye) : 1.71505 O 2.478549 1.696673 -2.567505 H 2.774073 2.554504 -2.288937 C 2.793421 0.737966 -1.537662 H 2.236046 -0.163285 -1.802299 H 3.824876 0.467422 -1.612177 H 2.465389 1.079346 -0.518683 Methanol-30water-NPT-pos-1_06532 FINAL SINGLE POINT ENERGY -115.608818002397 Magnitude (Debye) : 1.69506 O 2.479327 1.688501 -2.564242 H 2.788830 2.536167 -2.286968 C 2.799597 0.740396 -1.538144 H 2.228002 -0.162974 -1.778711 H 3.839028 0.468459 -1.615819 H 2.452779 1.074809 -0.515394 Methanol-30water-NPT-pos-1_06533 FINAL SINGLE POINT ENERGY -115.609015663241 Magnitude (Debye) : 1.68454 O 2.479795 1.679505 -2.561190 H 2.806932 2.526763 -2.282792 C 2.804778 0.742851 -1.538599 H 2.219329 -0.159663 -1.753084 H 3.856444 0.471961 -1.614436 H 2.446087 1.069189 -0.520788 Methanol-30water-NPT-pos-1_06534 FINAL SINGLE POINT ENERGY -115.609047807116 Magnitude (Debye) : 1.68562 O 2.479948 1.669936 -2.558326 H 2.827439 2.523898 -2.277824 C 2.809121 0.745055 -1.538894 H 2.211141 -0.153857 -1.726729 H 3.873039 0.478388 -1.607780 H 2.446031 1.063719 -0.533493 Methanol-30water-NPT-pos-1_06535 FINAL SINGLE POINT ENERGY -115.608423127785 Magnitude (Debye) : 1.69606 O 2.479867 1.660237 -2.555587 H 2.848022 2.522099 -2.274389 C 2.812849 0.746759 -1.539002 H 2.204209 -0.146782 -1.701139 H 3.885308 0.487844 -1.596027 H 2.452314 1.060297 -0.550024 Methanol-30water-NPT-pos-1_06536 FINAL SINGLE POINT ENERGY -115.607501159552 Magnitude (Debye) : 1.71015 O 2.479658 1.650847 -2.552951 H 2.866196 2.516151 -2.274628 C 2.816184 0.747763 -1.538983 H 2.198970 -0.140105 -1.677772 H 3.891256 0.499917 -1.579804 H 2.463754 1.061212 -0.565385 Methanol-30water-NPT-pos-1_06537 FINAL SINGLE POINT ENERGY -115.607058596757 Magnitude (Debye) : 1.72102 O 2.479397 1.642064 -2.550483 H 2.880326 2.503272 -2.279803 C 2.819276 0.747933 -1.538910 H 2.195643 -0.135493 -1.657796 H 3.890824 0.513665 -1.560129 H 2.478683 1.068635 -0.574380 Methanol-30water-NPT-pos-1_06538 FINAL SINGLE POINT ENERGY -115.607395109181 Magnitude (Debye) : 1.72295 O 2.479104 1.633994 -2.548330 H 2.890167 2.483845 -2.290080 C 2.822137 0.747224 -1.538755 H 2.194391 -0.134134 -1.641867 H 3.885877 0.527753 -1.538289 H 2.495606 1.083876 -0.573602 Methanol-30water-NPT-pos-1_06539 FINAL SINGLE POINT ENERGY -115.607926285203 Magnitude (Debye) : 1.71362 O 2.478722 1.626541 -2.546700 H 2.897013 2.461275 -2.304641 C 2.824608 0.745706 -1.538281 H 2.195430 -0.136424 -1.630024 H 3.879732 0.540673 -1.515660 H 2.513730 1.106685 -0.563115 Methanol-30water-NPT-pos-1_06540 FINAL SINGLE POINT ENERGY -115.607920652183 Magnitude (Debye) : 1.69554 O 2.478126 1.619452 -2.545804 H 2.903401 2.440987 -2.322045 C 2.826436 0.743560 -1.537058 H 2.199012 -0.141952 -1.621741 H 3.876091 0.551056 -1.493555 H 2.532917 1.135112 -0.546424 Methanol-30water-NPT-pos-1_06541 FINAL SINGLE POINT ENERGY -115.607502842689 Magnitude (Debye) : 1.67530 O 2.477164 1.612435 -2.545790 H 2.912068 2.428161 -2.340927 C 2.827417 0.741031 -1.534598 H 2.205291 -0.149753 -1.616103 H 3.877557 0.557977 -1.473151 H 2.553155 1.166058 -0.528743 Methanol-30water-NPT-pos-1_06542 FINAL SINGLE POINT ENERGY -115.607155456801 Magnitude (Debye) : 1.66038 O 2.475750 1.605334 -2.546683 H 2.924335 2.424725 -2.360743 C 2.827538 0.738379 -1.530489 H 2.214175 -0.158682 -1.612026 H 3.884441 0.561130 -1.455532 H 2.574112 1.196122 -0.514993 Methanol-30water-NPT-pos-1_06543 FINAL SINGLE POINT ENERGY -115.606873014516 Magnitude (Debye) : 1.65581 O 2.473927 1.598229 -2.548388 H 2.939158 2.427955 -2.381906 C 2.826998 0.735840 -1.524481 H 2.225244 -0.167743 -1.608439 H 3.894692 0.560771 -1.441722 H 2.595022 1.222304 -0.508580 Methanol-30water-NPT-pos-1_06544 FINAL SINGLE POINT ENERGY -115.606656851798 Magnitude (Debye) : 1.66293 O 2.471834 1.591343 -2.550753 H 2.953829 2.432213 -2.405151 C 2.826140 0.733619 -1.516515 H 2.237762 -0.176257 -1.604395 H 3.904968 0.557506 -1.432623 H 2.614795 1.242459 -0.510919 Methanol-30water-NPT-pos-1_06545 FINAL SINGLE POINT ENERGY -115.606834536667 Magnitude (Debye) : 1.68011 O 2.469630 1.584882 -2.553635 H 2.965553 2.432023 -2.430829 C 2.825335 0.731866 -1.506742 H 2.250783 -0.183895 -1.599132 H 3.912048 0.552059 -1.428863 H 2.632172 1.255580 -0.521330 Methanol-30water-NPT-pos-1_06546 FINAL SINGLE POINT ENERGY -115.607578358653 Magnitude (Debye) : 1.70386 O 2.467423 1.578923 -2.556944 H 2.972636 2.424174 -2.458674 C 2.824898 0.730654 -1.495529 H 2.263289 -0.190569 -1.592094 H 3.913856 0.545127 -1.430669 H 2.645861 1.262006 -0.537037 Methanol-30water-NPT-pos-1_06547 FINAL SINGLE POINT ENERGY -115.608451476095 Magnitude (Debye) : 1.72978 O 2.465242 1.573379 -2.560635 H 2.975037 2.408505 -2.487923 C 2.825040 0.729954 -1.483452 H 2.274326 -0.196290 -1.582924 H 3.909939 0.537299 -1.437821 H 2.654647 1.263516 -0.553337 Methanol-30water-NPT-pos-1_06548 FINAL SINGLE POINT ENERGY -115.608884550816 Magnitude (Debye) : 1.75344 O 2.463026 1.568003 -2.564692 H 2.974441 2.387823 -2.517588 C 2.825842 0.729641 -1.471238 H 2.283089 -0.201027 -1.571448 H 3.901498 0.529039 -1.449660 H 2.657528 1.263053 -0.564318 Methanol-30water-NPT-pos-1_06549 FINAL SINGLE POINT ENERGY -115.608936356708 Magnitude (Debye) : 1.77112 O 2.460634 1.562433 -2.569087 H 2.973876 2.367036 -2.546750 C 2.827244 0.729565 -1.459608 H 2.288952 -0.204644 -1.557640 H 3.891045 0.520698 -1.465159 H 2.653987 1.263712 -0.564657 Methanol-30water-NPT-pos-1_06550 FINAL SINGLE POINT ENERGY -115.609203333979 Magnitude (Debye) : 1.78037 O 2.457902 1.556309 -2.573747 H 2.976552 2.351124 -2.574794 C 2.829044 0.729678 -1.449055 H 2.291468 -0.206896 -1.541582 H 3.881700 0.512576 -1.483003 H 2.644374 1.267135 -0.552178 Methanol-30water-NPT-pos-1_06551 FINAL SINGLE POINT ENERGY -115.609597956513 Magnitude (Debye) : 1.78068 O 2.454741 1.549432 -2.578536 H 2.984075 2.342363 -2.601429 C 2.830940 0.730105 -1.439697 H 2.290380 -0.207467 -1.523454 H 3.876151 0.505034 -1.501689 H 2.630148 1.272518 -0.529273 Methanol-30water-NPT-pos-1_06552 FINAL SINGLE POINT ENERGY -115.609336616924 Magnitude (Debye) : 1.77411 O 2.451204 1.541851 -2.583280 H 2.995342 2.338873 -2.626394 C 2.832617 0.731076 -1.431365 H 2.285674 -0.206027 -1.503536 H 3.875621 0.498617 -1.519600 H 2.613638 1.277289 -0.501678 Methanol-30water-NPT-pos-1_06553 FINAL SINGLE POINT ENERGY -115.608168607366 Magnitude (Debye) : 1.76482 O 2.447452 1.533795 -2.587799 H 3.007244 2.336004 -2.649193 C 2.833845 0.732796 -1.423805 H 2.277628 -0.202294 -1.482230 H 3.879375 0.494081 -1.535068 H 2.597433 1.278717 -0.475813 Methanol-30water-NPT-pos-1_06554 FINAL SINGLE POINT ENERGY -115.606829978424 Magnitude (Debye) : 1.75757 O 2.443668 1.525511 -2.591941 H 3.016411 2.329068 -2.669135 C 2.834509 0.735355 -1.416835 H 2.266825 -0.196121 -1.460080 H 3.885130 0.492258 -1.546485 H 2.583813 1.275128 -0.456743 Methanol-30water-NPT-pos-1_06555 FINAL SINGLE POINT ENERGY -115.606244290573 Magnitude (Debye) : 1.75617 O 2.439980 1.517160 -2.595590 H 3.020605 2.315305 -2.685586 C 2.834590 0.738719 -1.410404 H 2.254098 -0.187584 -1.437775 H 3.890066 0.493807 -1.552476 H 2.574412 1.266377 -0.447276 Methanol-30water-NPT-pos-1_06556 FINAL SINGLE POINT ENERGY -115.606574661420 Magnitude (Debye) : 1.76240 O 2.436430 1.508774 -2.598671 H 3.019378 2.294629 -2.698229 C 2.834109 0.742750 -1.404593 H 2.240429 -0.177044 -1.416119 H 3.891873 0.498981 -1.552112 H 2.570061 1.253883 -0.447717 Methanol-30water-NPT-pos-1_06557 FINAL SINGLE POINT ENERGY -115.607088419368 Magnitude (Debye) : 1.77539 O 2.432961 1.500252 -2.601142 H 3.014217 2.269611 -2.707232 C 2.833090 0.747234 -1.399602 H 2.226827 -0.165179 -1.395971 H 3.889464 0.507489 -1.545071 H 2.570707 1.240490 -0.455874 Methanol-30water-NPT-pos-1_06558 FINAL SINGLE POINT ENERGY -115.606978730908 Magnitude (Debye) : 1.79171 O 2.429432 1.491393 -2.602984 H 3.008206 2.244828 -2.713275 C 2.831538 0.751909 -1.395734 H 2.214214 -0.152928 -1.378140 H 3.883290 0.518499 -1.531701 H 2.575409 1.230141 -0.467337 Methanol-30water-NPT-pos-1_06559 FINAL SINGLE POINT ENERGY -115.606486091777 Magnitude (Debye) : 1.80622 O 2.425676 1.481982 -2.604195 H 3.004893 2.225257 -2.717335 C 2.829415 0.756506 -1.393318 H 2.203338 -0.141365 -1.363246 H 3.875240 0.530752 -1.512944 H 2.582559 1.227161 -0.476493 Methanol-30water-NPT-pos-1_06560 FINAL SINGLE POINT ENERGY -115.606617870228 Magnitude (Debye) : 1.81388 O 2.421609 1.471931 -2.604793 H 3.006385 2.213792 -2.720220 C 2.826612 0.760826 -1.392558 H 2.194726 -0.131500 -1.351585 H 3.868084 0.542807 -1.490132 H 2.590469 1.234971 -0.478707 Methanol-30water-NPT-pos-1_06561 FINAL SINGLE POINT ENERGY -115.607563369816 Magnitude (Debye) : 1.81128 O 2.417307 1.461377 -2.604821 H 3.011896 2.209491 -2.722164 C 2.822966 0.764822 -1.393350 H 2.188670 -0.124076 -1.343036 H 3.864401 0.553379 -1.464695 H 2.598063 1.254647 -0.472901 Methanol-30water-NPT-pos-1_06562 FINAL SINGLE POINT ENERGY -115.608417660822 Magnitude (Debye) : 1.79783 O 2.412984 1.450631 -2.604344 H 3.018217 2.208341 -2.722864 C 2.818341 0.768607 -1.395238 H 2.185250 -0.119466 -1.337072 H 3.865314 0.561660 -1.437949 H 2.605077 1.284390 -0.462347 Methanol-30water-NPT-pos-1_06563 FINAL SINGLE POINT ENERGY -115.608570162366 Magnitude (Debye) : 1.77602 O 2.408882 1.440036 -2.603442 H 3.021602 2.205714 -2.721872 C 2.812745 0.772378 -1.397572 H 2.184361 -0.117676 -1.332862 H 3.869765 0.567461 -1.411065 H 2.611608 1.320383 -0.452818 Methanol-30water-NPT-pos-1_06564 FINAL SINGLE POINT ENERGY -115.608340726791 Magnitude (Debye) : 1.75074 O 2.405171 1.429845 -2.602212 H 3.019420 2.198452 -2.718958 C 2.806365 0.776308 -1.399703 H 2.185763 -0.118409 -1.329436 H 3.874907 0.571093 -1.385194 H 2.617581 1.358245 -0.449927 Methanol-30water-NPT-pos-1_06565 FINAL SINGLE POINT ENERGY -115.608324547084 Magnitude (Debye) : 1.72786 O 2.401914 1.420172 -2.600779 H 3.010943 2.185841 -2.714298 C 2.799500 0.780492 -1.401104 H 2.189123 -0.121139 -1.325826 H 3.877353 0.573092 -1.361551 H 2.622555 1.394149 -0.457443 Methanol-30water-NPT-pos-1_06566 FINAL SINGLE POINT ENERGY -115.608693278679 Magnitude (Debye) : 1.71279 O 2.399055 1.410982 -2.599295 H 2.997490 2.169779 -2.708496 C 2.792466 0.784921 -1.401411 H 2.194046 -0.125163 -1.321180 H 3.874465 0.573963 -1.341355 H 2.625769 1.425428 -0.476681 Methanol-30water-NPT-pos-1_06567 FINAL SINGLE POINT ENERGY -115.609100064453 Magnitude (Debye) : 1.70918 O 2.396438 1.402115 -2.597944 H 2.982050 2.154312 -2.702485 C 2.785522 0.789485 -1.400440 H 2.200071 -0.129676 -1.314808 H 3.865181 0.574040 -1.325676 H 2.626262 1.450895 -0.506410 Methanol-30water-NPT-pos-1_06568 FINAL SINGLE POINT ENERGY -115.609115110893 Magnitude (Debye) : 1.71733 O 2.393868 1.393355 -2.596932 H 2.968173 2.144241 -2.697248 C 2.778825 0.793979 -1.398196 H 2.206632 -0.133863 -1.306208 H 3.850297 0.573431 -1.315255 H 2.622970 1.471042 -0.542958 Methanol-30water-NPT-pos-1_06569 FINAL SINGLE POINT ENERGY -115.608578632726 Magnitude (Debye) : 1.73315 O 2.391211 1.384560 -2.596479 H 2.958157 2.142786 -2.693432 C 2.772418 0.798108 -1.394868 H 2.213016 -0.137007 -1.295069 H 3.832311 0.572044 -1.310370 H 2.614835 1.488039 -0.580610 Methanol-30water-NPT-pos-1_06570 FINAL SINGLE POINT ENERGY -115.607609774288 Magnitude (Debye) : 1.74905 O 2.388479 1.375779 -2.596803 H 2.951597 2.149568 -2.691050 C 2.766235 0.801548 -1.390766 H 2.218351 -0.138596 -1.281268 H 3.814818 0.569686 -1.310771 H 2.600983 1.505166 -0.612732 Methanol-30water-NPT-pos-1_06571 FINAL SINGLE POINT ENERGY -115.606755318557 Magnitude (Debye) : 1.75712 O 2.385805 1.367230 -2.598083 H 2.945710 2.160809 -2.689558 C 2.760144 0.804054 -1.386174 H 2.221647 -0.138398 -1.264859 H 3.801429 0.566274 -1.315724 H 2.581071 1.525248 -0.633877 Methanol-30water-NPT-pos-1_06572 FINAL SINGLE POINT ENERGY -115.606564367055 Magnitude (Debye) : 1.75312 O 2.383348 1.359172 -2.600420 H 2.937085 2.171555 -2.688218 C 2.754000 0.805612 -1.381193 H 2.221919 -0.136470 -1.246059 H 3.794436 0.562090 -1.324129 H 2.555736 1.548585 -0.642027 Methanol-30water-NPT-pos-1_06573 FINAL SINGLE POINT ENERGY -115.606924753739 Magnitude (Debye) : 1.73862 O 2.381213 1.351779 -2.603823 H 2.923289 2.177923 -2.686453 C 2.747709 0.806472 -1.375705 H 2.218375 -0.133065 -1.225236 H 3.793832 0.557924 -1.334675 H 2.526780 1.572220 -0.639103 Methanol-30water-NPT-pos-1_06574 FINAL SINGLE POINT ENERGY -115.607387026961 Magnitude (Debye) : 1.72045 O 2.379414 1.345079 -2.608218 H 2.903599 2.178347 -2.684021 C 2.741262 0.807012 -1.369509 H 2.210611 -0.128478 -1.202930 H 3.797333 0.554950 -1.345952 H 2.496786 1.591390 -0.629339 Methanol-30water-NPT-pos-1_06575 FINAL SINGLE POINT ENERGY -115.607706986394 Magnitude (Debye) : 1.70809 O 2.377886 1.338943 -2.613470 H 2.879067 2.173956 -2.681046 C 2.734719 0.807575 -1.362463 H 2.198739 -0.122892 -1.179862 H 3.801400 0.554364 -1.356528 H 2.468428 1.601733 -0.617183 Methanol-30water-NPT-pos-1_06576 FINAL SINGLE POINT ENERGY -115.607881007504 Magnitude (Debye) : 1.71034 O 2.376506 1.333108 -2.619419 H 2.852152 2.168300 -2.677928 C 2.728158 0.808364 -1.354568 H 2.183395 -0.116318 -1.156932 H 3.802567 0.557013 -1.365024 H 2.443906 1.600730 -0.606001 Methanol-30water-NPT-pos-1_06577 FINAL SINGLE POINT ENERGY -115.608078128238 Magnitude (Debye) : 1.73204 O 2.375132 1.327250 -2.625891 H 2.825823 2.166157 -2.675155 C 2.721621 0.809427 -1.345968 H 2.165609 -0.108681 -1.135182 H 3.798460 0.563159 -1.370201 H 2.424626 1.588236 -0.597558 Methanol-30water-NPT-pos-1_06578 FINAL SINGLE POINT ENERGY -115.608331287733 Magnitude (Debye) : 1.77180 O 2.373675 1.321118 -2.632709 H 2.802187 2.171220 -2.673054 C 2.715080 0.810664 -1.336937 H 2.146598 -0.099993 -1.115720 H 3.788357 0.572418 -1.371060 H 2.411023 1.566514 -0.591850 Methanol-30water-NPT-pos-1_06579 FINAL SINGLE POINT ENERGY -115.608104207974 Magnitude (Debye) : 1.82212 O 2.372159 1.314684 -2.639697 H 2.781388 2.183722 -2.671660 C 2.708428 0.811859 -1.327871 H 2.127539 -0.090542 -1.099613 H 3.773348 0.583810 -1.366928 H 2.402483 1.539985 -0.587105 Methanol-30water-NPT-pos-1_06580 FINAL SINGLE POINT ENERGY -115.606885508895 Magnitude (Debye) : 1.87221 O 2.370700 1.308154 -2.646669 H 2.761793 2.200100 -2.670796 C 2.701491 0.812728 -1.319247 H 2.109386 -0.080987 -1.087767 H 3.756139 0.595902 -1.357517 H 2.397437 1.514532 -0.580146 Methanol-30water-NPT-pos-1_06581 FINAL SINGLE POINT ENERGY -115.605305291783 Magnitude (Debye) : 1.91178 O 2.369438 1.301845 -2.653419 H 2.741248 2.215047 -2.670263 C 2.694040 0.813018 -1.311544 H 2.092760 -0.072315 -1.080806 H 3.740370 0.607065 -1.342911 H 2.393859 1.495986 -0.567584 Methanol-30water-NPT-pos-1_06582 FINAL SINGLE POINT ENERGY -115.604653875203 Magnitude (Debye) : 1.93430 O 2.368473 1.296025 -2.659724 H 2.718237 2.224025 -2.669966 C 2.685834 0.812645 -1.305084 H 2.077925 -0.065659 -1.078980 H 3.729364 0.615831 -1.323483 H 2.390170 1.487977 -0.547847 Methanol-30water-NPT-pos-1_06583 FINAL SINGLE POINT ENERGY -115.605242245872 Magnitude (Debye) : 1.93849 O 2.367846 1.290824 -2.665369 H 2.692385 2.224838 -2.669934 C 2.676699 0.811766 -1.299915 H 2.064863 -0.062038 -1.082135 H 3.724611 0.621270 -1.299796 H 2.385931 1.490460 -0.522766 Methanol-30water-NPT-pos-1_06584 FINAL SINGLE POINT ENERGY -115.606163985330 Magnitude (Debye) : 1.92845 O 2.367554 1.286193 -2.670171 H 2.664447 2.218246 -2.670302 C 2.666631 0.810714 -1.295845 H 2.053401 -0.062117 -1.089768 H 3.724878 0.623168 -1.272607 H 2.381672 1.500246 -0.497108 Methanol-30water-NPT-pos-1_06585 FINAL SINGLE POINT ENERGY -115.606477668351 Magnitude (Debye) : 1.91194 O 2.367566 1.281914 -2.673999 H 2.636041 2.207892 -2.671243 C 2.655825 0.809832 -1.292586 H 2.043374 -0.066036 -1.101135 H 3.726694 0.621899 -1.242948 H 2.378103 1.512916 -0.476496 Methanol-30water-NPT-pos-1_06586 FINAL SINGLE POINT ENERGY -115.606230209526 Magnitude (Debye) : 1.89739 O 2.367845 1.277663 -2.676781 H 2.609113 2.199272 -2.672887 C 2.644593 0.809357 -1.289888 H 2.034732 -0.073338 -1.115377 H 3.725859 0.618132 -1.212162 H 2.375492 1.524538 -0.465486 Methanol-30water-NPT-pos-1_06587 FINAL SINGLE POINT ENERGY -115.606221532507 Magnitude (Debye) : 1.89054 O 2.368378 1.273157 -2.678492 H 2.585162 2.197343 -2.675293 C 2.633243 0.809366 -1.287607 H 2.027568 -0.083012 -1.131606 H 3.718962 0.612566 -1.181786 H 2.373442 1.532570 -0.466587 Methanol-30water-NPT-pos-1_06588 FINAL SINGLE POINT ENERGY -115.606779659974 Magnitude (Debye) : 1.89242 O 2.369202 1.268325 -2.679142 H 2.564600 2.203584 -2.678438 C 2.621993 0.809773 -1.285731 H 2.022019 -0.093668 -1.148927 H 3.704323 0.605754 -1.153336 H 2.370903 1.536225 -0.479945 Methanol-30water-NPT-pos-1_06589 FINAL SINGLE POINT ENERGY -115.607244300522 Magnitude (Debye) : 1.89919 O 2.370386 1.263371 -2.678763 H 2.546819 2.214935 -2.682203 C 2.610938 0.810348 -1.284399 H 2.018103 -0.103828 -1.166437 H 3.682336 0.598026 -1.128080 H 2.366255 1.536578 -0.503332 Methanol-30water-NPT-pos-1_06590 FINAL SINGLE POINT ENERGY -115.606953667255 Magnitude (Debye) : 1.90356 O 2.371989 1.258644 -2.677409 H 2.530868 2.225755 -2.686350 C 2.600054 0.810756 -1.283889 H 2.015538 -0.112239 -1.183225 H 3.655369 0.589464 -1.106835 H 2.357445 1.536462 -0.532413 Methanol-30water-NPT-pos-1_06591 FINAL SINGLE POINT ENERGY -115.606268472126 Magnitude (Debye) : 1.89768 O 2.374027 1.254451 -2.675154 H 2.516080 2.230844 -2.690558 C 2.589230 0.810622 -1.284560 H 2.013628 -0.118154 -1.198394 H 3.627249 0.579969 -1.089857 H 2.342302 1.539771 -0.561665 Methanol-30water-NPT-pos-1_06592 FINAL SINGLE POINT ENERGY -115.606275974021 Magnitude (Debye) : 1.87606 O 2.376478 1.250936 -2.672104 H 2.502301 2.227507 -2.694490 C 2.578310 0.809678 -1.286700 H 2.011264 -0.121482 -1.211125 H 3.602261 0.569452 -1.076852 H 2.319186 1.549763 -0.586255 Methanol-30water-NPT-pos-1_06593 FINAL SINGLE POINT ENERGY -115.607337882684 Magnitude (Debye) : 1.83729 O 2.379296 1.248042 -2.668401 H 2.489862 2.216356 -2.697880 C 2.567161 0.807916 -1.290354 H 2.007060 -0.122778 -1.220751 H 3.583714 0.558146 -1.067190 H 2.287843 1.566843 -0.604162 Methanol-30water-NPT-pos-1_06594 FINAL SINGLE POINT ENERGY -115.608482762438 Magnitude (Debye) : 1.78494 O 2.382432 1.245524 -2.664231 H 2.479422 2.201218 -2.700610 C 2.555722 0.805628 -1.295250 H 1.999629 -0.123020 -1.226835 H 3.572668 0.546861 -1.060244 H 2.249848 1.587697 -0.616748 Methanol-30water-NPT-pos-1_06595 FINAL SINGLE POINT ENERGY -115.608808031295 Magnitude (Debye) : 1.72736 O 2.385842 1.243023 -2.659804 H 2.471747 2.187992 -2.702732 C 2.544048 0.803242 -1.300918 H 1.987952 -0.123198 -1.229227 H 3.567601 0.536965 -1.055645 H 2.208171 1.606798 -0.627215 Methanol-30water-NPT-pos-1_06596 FINAL SINGLE POINT ENERGY -115.608531938282 Magnitude (Debye) : 1.67562 O 2.389489 1.240224 -2.655358 H 2.467420 2.182088 -2.704375 C 2.532271 0.801110 -1.306848 H 1.971708 -0.123855 -1.228105 H 3.565252 0.530032 -1.053269 H 2.166237 1.618797 -0.638588 Methanol-30water-NPT-pos-1_06597 FINAL SINGLE POINT ENERGY -115.608306837107 Magnitude (Debye) : 1.63993 O 2.393350 1.237043 -2.651140 H 2.466612 2.185278 -2.705542 C 2.520530 0.799393 -1.312594 H 1.951428 -0.124812 -1.223982 H 3.561987 0.527380 -1.053018 H 2.127094 1.620147 -0.652577 Methanol-30water-NPT-pos-1_06598 FINAL SINGLE POINT ENERGY -115.608195471471 Magnitude (Debye) : 1.62562 O 2.397398 1.233695 -2.647406 H 2.469057 2.194553 -2.705960 C 2.508908 0.798038 -1.317823 H 1.928388 -0.125274 -1.217682 H 3.554949 0.529723 -1.054585 H 2.092893 1.609734 -0.669268 Methanol-30water-NPT-pos-1_06599 FINAL SINGLE POINT ENERGY -115.607943045734 Magnitude (Debye) : 1.63095 O 2.401589 1.230553 -2.644393 H 2.474238 2.204186 -2.705169 C 2.497413 0.796817 -1.322326 H 1.904299 -0.124252 -1.210263 H 3.542711 0.537019 -1.057301 H 2.064567 1.588977 -0.687179 Methanol-30water-NPT-pos-1_06600 FINAL SINGLE POINT ENERGY -115.607419525308 Magnitude (Debye) : 1.64836 O 2.405854 1.227951 -2.642296 H 2.481592 2.208890 -2.702760 C 2.485998 0.795384 -1.326034 H 1.880920 -0.121087 -1.202908 H 3.525535 0.548476 -1.060097 H 2.041655 1.561675 -0.703430 Methanol-30water-NPT-pos-1_06601 FINAL SINGLE POINT ENERGY -115.606747045040 Magnitude (Debye) : 1.66817 O 2.410109 1.226063 -2.641258 H 2.490659 2.205891 -2.698573 C 2.474607 0.793352 -1.329019 H 1.859719 -0.115842 -1.196790 H 3.505301 0.562674 -1.061568 H 2.022396 1.533407 -0.714201 Methanol-30water-NPT-pos-1_06602 FINAL SINGLE POINT ENERGY -115.606367920161 Magnitude (Debye) : 1.68219 O 2.414272 1.224866 -2.641363 H 2.501196 2.195675 -2.692773 C 2.463189 0.790406 -1.331440 H 1.841659 -0.109435 -1.192940 H 3.485063 0.577827 -1.060151 H 2.004417 1.510084 -0.715805 Methanol-30water-NPT-pos-1_06603 FINAL SINGLE POINT ENERGY -115.606664424155 Magnitude (Debye) : 1.68621 O 2.418277 1.224155 -2.642635 H 2.513254 2.181816 -2.685828 C 2.451688 0.786460 -1.333418 H 1.827097 -0.103514 -1.192134 H 3.468083 0.592153 -1.054434 H 1.986127 1.495679 -0.706437 Methanol-30water-NPT-pos-1_06604 FINAL SINGLE POINT ENERGY -115.607432730596 Magnitude (Debye) : 1.68142 O 2.422068 1.223613 -2.645035 H 2.527205 2.169828 -2.678358 C 2.440048 0.781738 -1.334911 H 1.815842 -0.100090 -1.194808 H 3.456480 0.604271 -1.043558 H 1.967919 1.490507 -0.687566 Methanol-30water-NPT-pos-1_06605 FINAL SINGLE POINT ENERGY -115.608156654735 Magnitude (Debye) : 1.67404 O 2.425607 1.222950 -2.648463 H 2.543557 2.164737 -2.670921 C 2.428289 0.776692 -1.335699 H 1.807358 -0.101053 -1.201054 H 3.450162 0.613405 -1.027577 H 1.952010 1.491612 -0.663581 Methanol-30water-NPT-pos-1_06606 FINAL SINGLE POINT ENERGY -115.608522299366 Magnitude (Debye) : 1.67266 O 2.428876 1.222078 -2.652763 H 2.562575 2.168151 -2.663861 C 2.416565 0.771799 -1.335505 H 1.801093 -0.107642 -1.210694 H 3.446821 0.619302 -1.007536 H 1.941087 1.494718 -0.639958 Methanol-30water-NPT-pos-1_06607 FINAL SINGLE POINT ENERGY -115.608448774140 Magnitude (Debye) : 1.68417 O 2.431888 1.221166 -2.657727 H 2.583933 2.177164 -2.657346 C 2.405138 0.767402 -1.334112 H 1.796809 -0.120014 -1.223374 H 3.443017 0.621970 -0.985190 H 1.937024 1.496034 -0.621470 Methanol-30water-NPT-pos-1_06608 FINAL SINGLE POINT ENERGY -115.608191234973 Magnitude (Debye) : 1.71078 O 2.434669 1.220519 -2.663093 H 2.606738 2.186210 -2.651510 C 2.394278 0.763633 -1.331447 H 1.794745 -0.137086 -1.238640 H 3.435570 0.621456 -0.962545 H 1.940230 1.493209 -0.611178 Methanol-30water-NPT-pos-1_06609 FINAL SINGLE POINT ENERGY -115.608081054725 Magnitude (Debye) : 1.74933 O 2.437243 1.220401 -2.668562 H 2.629874 2.190030 -2.646533 C 2.384198 0.760402 -1.327620 H 1.795483 -0.156753 -1.255929 H 3.422572 0.617729 -0.941427 H 1.949474 1.485735 -0.610030 Methanol-30water-NPT-pos-1_06610 FINAL SINGLE POINT ENERGY -115.608061820733 Magnitude (Debye) : 1.79292 O 2.439617 1.220914 -2.673833 H 2.652428 2.185690 -2.642618 C 2.375054 0.757435 -1.322950 H 1.799606 -0.176430 -1.274552 H 3.403873 0.610671 -0.923188 H 1.961993 1.475100 -0.616735 Methanol-30water-NPT-pos-1_06611 FINAL SINGLE POINT ENERGY -115.607653117022 Magnitude (Debye) : 1.83346 O 2.441788 1.221973 -2.678642 H 2.674015 2.173356 -2.639921 C 2.366962 0.754329 -1.317966 H 1.807306 -0.193712 -1.293704 H 3.381140 0.600114 -0.908544 H 1.973858 1.464681 -0.627937 Methanol-30water-NPT-pos-1_06612 FINAL SINGLE POINT ENERGY -115.606726248750 Magnitude (Debye) : 1.86434 O 2.443736 1.223320 -2.682797 H 2.695002 2.156207 -2.638474 C 2.360018 0.750656 -1.313335 H 1.818105 -0.206930 -1.312533 H 3.357524 0.585928 -0.897528 H 1.980787 1.458925 -0.639076 Methanol-30water-NPT-pos-1_06613 FINAL SINGLE POINT ENERGY -115.605958679818 Magnitude (Debye) : 1.88179 O 2.445431 1.224591 -2.686179 H 2.716477 2.139466 -2.638146 C 2.354266 0.746133 -1.309685 H 1.830732 -0.215510 -1.330242 H 3.336898 0.568170 -0.889611 H 1.979507 1.461401 -0.646307 Methanol-30water-NPT-pos-1_06614 FINAL SINGLE POINT ENERGY -115.605967439730 Magnitude (Debye) : 1.88490 O 2.446843 1.225444 -2.688729 H 2.739795 2.128250 -2.638682 C 2.349675 0.740809 -1.307388 H 1.843207 -0.220093 -1.346192 H 3.322674 0.547280 -0.884015 H 1.969164 1.472400 -0.648695 Methanol-30water-NPT-pos-1_06615 FINAL SINGLE POINT ENERGY -115.606347856066 Magnitude (Debye) : 1.87539 O 2.447985 1.225730 -2.690419 H 2.765656 2.124759 -2.639842 C 2.346179 0.735090 -1.306469 H 1.853130 -0.222327 -1.359975 H 3.316567 0.524241 -0.880177 H 1.951675 1.488239 -0.648674 Methanol-30water-NPT-pos-1_06616 FINAL SINGLE POINT ENERGY -115.606319932674 Magnitude (Debye) : 1.85752 O 2.448941 1.225565 -2.691229 H 2.793360 2.126900 -2.641489 C 2.343752 0.729534 -1.306714 H 1.858196 -0.224278 -1.371418 H 3.317972 0.500589 -0.878090 H 1.930678 1.503091 -0.650252 Methanol-30water-NPT-pos-1_06617 FINAL SINGLE POINT ENERGY -115.605898269218 Magnitude (Debye) : 1.83698 O 2.449844 1.225232 -2.691138 H 2.820979 2.129741 -2.643540 C 2.342436 0.724592 -1.307851 H 1.856809 -0.227511 -1.380510 H 3.324338 0.478181 -0.878275 H 1.910038 1.511525 -0.656849 Methanol-30water-NPT-pos-1_06618 FINAL SINGLE POINT ENERGY -115.605814237958 Magnitude (Debye) : 1.81895 O 2.450823 1.225001 -2.690130 H 2.846249 2.128320 -2.645845 C 2.342276 0.720435 -1.309673 H 1.848549 -0.232266 -1.387289 H 3.332254 0.458821 -0.881434 H 1.892747 1.510120 -0.670113 Methanol-30water-NPT-pos-1_06619 FINAL SINGLE POINT ENERGY -115.606550592399 Magnitude (Debye) : 1.80640 O 2.451950 1.225009 -2.688215 H 2.867487 2.119734 -2.648133 C 2.343276 0.716924 -1.312104 H 1.834287 -0.237277 -1.391783 H 3.338598 0.443901 -0.888055 H 1.880349 1.498099 -0.689598 Methanol-30water-NPT-pos-1_06620 FINAL SINGLE POINT ENERGY -115.607682763274 Magnitude (Debye) : 1.79932 O 2.453230 1.225216 -2.685452 H 2.884210 2.103992 -2.650039 C 2.345385 0.713672 -1.315224 H 1.815879 -0.240367 -1.394060 H 3.341346 0.434168 -0.898146 H 1.872707 1.477456 -0.712808 Methanol-30water-NPT-pos-1_06621 FINAL SINGLE POINT ENERGY -115.608340917706 Magnitude (Debye) : 1.79493 O 2.454599 1.225423 -2.681963 H 2.897387 2.083974 -2.651157 C 2.348537 0.710149 -1.319252 H 1.795630 -0.239441 -1.394317 H 3.340005 0.429632 -0.911128 H 1.868065 1.452676 -0.735510 Methanol-30water-NPT-pos-1_06622 FINAL SINGLE POINT ENERGY -115.608327750772 Magnitude (Debye) : 1.78876 O 2.455941 1.225337 -2.677936 H 2.909242 2.064583 -2.651115 C 2.352643 0.705834 -1.324477 H 1.775758 -0.233326 -1.392945 H 3.335730 0.429563 -0.925833 H 1.863656 1.429651 -0.752631 Methanol-30water-NPT-pos-1_06623 FINAL SINGLE POINT ENERGY -115.608506487784 Magnitude (Debye) : 1.77624 O 2.457137 1.224684 -2.673605 H 2.922354 2.050825 -2.649628 C 2.357537 0.700420 -1.331112 H 1.757967 -0.222207 -1.390533 H 3.331107 0.432623 -0.940619 H 1.857195 1.413390 -0.760051 Methanol-30water-NPT-pos-1_06624 FINAL SINGLE POINT ENERGY -115.609284822894 Magnitude (Debye) : 1.75458 O 2.458139 1.223374 -2.669222 H 2.938145 2.045183 -2.646527 C 2.362888 0.694000 -1.339115 H 1.743203 -0.207659 -1.387784 H 3.329457 0.437146 -0.953641 H 1.848735 1.405462 -0.756618 Methanol-30water-NPT-pos-1_06625 FINAL SINGLE POINT ENERGY -115.609830294618 Magnitude (Debye) : 1.72475 O 2.459026 1.221575 -2.665026 H 2.955808 2.046157 -2.641745 C 2.368253 0.687049 -1.348126 H 1.731597 -0.192335 -1.385413 H 3.333581 0.441559 -0.963341 H 1.841177 1.403471 -0.744626 Methanol-30water-NPT-pos-1_06626 FINAL SINGLE POINT ENERGY -115.609467823412 Magnitude (Debye) : 1.69171 O 2.459959 1.219630 -2.661218 H 2.972744 2.049425 -2.635300 C 2.373272 0.680183 -1.357557 H 1.722671 -0.179369 -1.384020 H 3.344354 0.444774 -0.969028 H 1.838791 1.403056 -0.728294 Methanol-30water-NPT-pos-1_06627 FINAL SINGLE POINT ENERGY -115.608642536414 Magnitude (Debye) : 1.66246 O 2.461097 1.217887 -2.657954 H 2.986043 2.050421 -2.627298 C 2.377828 0.673896 -1.366742 H 1.715792 -0.171557 -1.384010 H 3.360105 0.446301 -0.971178 H 1.845227 1.400244 -0.711801 Methanol-30water-NPT-pos-1_06628 FINAL SINGLE POINT ENERGY -115.608154841033 Magnitude (Debye) : 1.64329 O 2.462523 1.216572 -2.655344 H 2.993781 2.046320 -2.617947 C 2.382023 0.668425 -1.375058 H 1.710740 -0.170556 -1.385581 H 3.377333 0.446036 -0.971224 H 1.862349 1.392701 -0.698099 Methanol-30water-NPT-pos-1_06629 FINAL SINGLE POINT ENERGY -115.608293890188 Magnitude (Debye) : 1.63792 O 2.464217 1.215745 -2.653467 H 2.995683 2.036893 -2.607541 C 2.386065 0.663723 -1.382021 H 1.708069 -0.176431 -1.388759 H 3.392203 0.443933 -0.971007 H 1.889929 1.380034 -0.688469 Methanol-30water-NPT-pos-1_06630 FINAL SINGLE POINT ENERGY -115.608605329289 Magnitude (Debye) : 1.64687 O 2.466067 1.215299 -2.652388 H 2.993233 2.024531 -2.596403 C 2.390168 0.659507 -1.387356 H 1.709011 -0.187785 -1.393447 H 3.401878 0.439775 -0.972249 H 1.925823 1.363692 -0.682441 Methanol-30water-NPT-pos-1_06631 FINAL SINGLE POINT ENERGY -115.608512011015 Magnitude (Debye) : 1.66763 O 2.467906 1.215019 -2.652168 H 2.989248 2.013532 -2.584818 C 2.394529 0.655338 -1.391017 H 1.714967 -0.202376 -1.399442 H 3.405255 0.433106 -0.976220 H 1.966427 1.346647 -0.677942 Methanol-30water-NPT-pos-1_06632 FINAL SINGLE POINT ENERGY -115.608129722553 Magnitude (Debye) : 1.69535 O 2.469571 1.214676 -2.652858 H 2.986731 2.008387 -2.573012 C 2.399304 0.650740 -1.393173 H 1.726892 -0.217856 -1.406431 H 3.403154 0.423260 -0.983580 H 2.007463 1.332667 -0.671870 Methanol-30water-NPT-pos-1_06633 FINAL SINGLE POINT ENERGY -115.607956522586 Magnitude (Debye) : 1.72405 O 2.470994 1.214177 -2.654477 H 2.987259 2.011381 -2.561273 C 2.404573 0.645348 -1.394100 H 1.744826 -0.232381 -1.413993 H 3.398118 0.409480 -0.994326 H 2.045089 1.324972 -0.661383 Methanol-30water-NPT-pos-1_06634 FINAL SINGLE POINT ENERGY -115.608043162380 Magnitude (Debye) : 1.74814 O 2.472249 1.213633 -2.656971 H 2.990026 2.021154 -2.550140 C 2.410308 0.639060 -1.394038 H 1.767682 -0.245004 -1.421629 H 3.393807 0.391110 -1.007878 H 2.076974 1.324640 -0.645579 Methanol-30water-NPT-pos-1_06635 FINAL SINGLE POINT ENERGY -115.607917230927 Magnitude (Debye) : 1.76439 O 2.473499 1.213299 -2.660204 H 2.992459 2.033600 -2.540415 C 2.416406 0.632087 -1.393084 H 1.793299 -0.255814 -1.428829 H 3.393956 0.367884 -1.023343 H 2.102623 1.329898 -0.626302 Methanol-30water-NPT-pos-1_06636 FINAL SINGLE POINT ENERGY -115.607480344129 Magnitude (Debye) : 1.77319 O 2.474901 1.213419 -2.663970 H 2.991758 2.044178 -2.532963 C 2.422800 0.624851 -1.391214 H 1.818803 -0.265780 -1.435140 H 3.401045 0.340241 -1.039939 H 2.122851 1.336958 -0.607296 Methanol-30water-NPT-pos-1_06637 FINAL SINGLE POINT ENERGY -115.607156661137 Magnitude (Debye) : 1.77810 O 2.476530 1.214110 -2.668019 H 2.986132 2.049842 -2.528442 C 2.429547 0.617783 -1.388370 H 1.841229 -0.276214 -1.440215 H 3.415266 0.309551 -1.057340 H 2.138955 1.341646 -0.592489 Methanol-30water-NPT-pos-1_06638 FINAL SINGLE POINT ENERGY -115.607270766370 Magnitude (Debye) : 1.78393 O 2.478352 1.215314 -2.672106 H 2.975364 2.049968 -2.527124 C 2.436834 0.611152 -1.384563 H 1.858288 -0.287942 -1.443810 H 3.434463 0.278039 -1.075684 H 2.152140 1.340730 -0.584644 Methanol-30water-NPT-pos-1_06639 FINAL SINGLE POINT ENERGY -115.607640249009 Magnitude (Debye) : 1.79474 O 2.480241 1.216805 -2.676020 H 2.960834 2.046531 -2.528811 C 2.444889 0.604978 -1.379940 H 1.868927 -0.300609 -1.445745 H 3.455097 0.248391 -1.095246 H 2.163228 1.332634 -0.584716 Methanol-30water-NPT-pos-1_06640 FINAL SINGLE POINT ENERGY -115.607845794197 Magnitude (Debye) : 1.81237 O 2.482016 1.218234 -2.679619 H 2.945115 2.043572 -2.532870 C 2.453902 0.599036 -1.374824 H 1.873431 -0.312582 -1.445885 H 3.473574 0.223179 -1.116079 H 2.172538 1.317721 -0.591644 Methanol-30water-NPT-pos-1_06641 FINAL SINGLE POINT ENERGY -115.607725452401 Magnitude (Debye) : 1.83570 O 2.483498 1.219232 -2.682822 H 2.930981 2.045662 -2.538455 C 2.463974 0.592939 -1.369712 H 1.873049 -0.321550 -1.444157 H 3.487307 0.204351 -1.137812 H 2.179848 1.298289 -0.602445 Methanol-30water-NPT-pos-1_06642 FINAL SINGLE POINT ENERGY -115.607532688816 Magnitude (Debye) : 1.86091 O 2.484597 1.219570 -2.685582 H 2.920019 2.055434 -2.544898 C 2.475108 0.586266 -1.365215 H 1.869419 -0.325415 -1.440617 H 3.495328 0.192888 -1.159629 H 2.184489 1.278118 -0.612732 Methanol-30water-NPT-pos-1_06643 FINAL SINGLE POINT ENERGY -115.607475783787 Magnitude (Debye) : 1.88256 O 2.485358 1.219266 -2.687857 H 2.911767 2.071744 -2.551993 C 2.487181 0.578725 -1.361933 H 1.864053 -0.323033 -1.435491 H 3.498572 0.188645 -1.180353 H 2.185738 1.261270 -0.618021 Methanol-30water-NPT-pos-1_06644 FINAL SINGLE POINT ENERGY -115.607486577522 Magnitude (Debye) : 1.89514 O 2.485917 1.218546 -2.689595 H 2.904203 2.090221 -2.559886 C 2.499899 0.570333 -1.360280 H 1.857992 -0.314571 -1.429184 H 3.499848 0.190377 -1.198583 H 2.183536 1.250254 -0.615698 Methanol-30water-NPT-pos-1_06645 FINAL SINGLE POINT ENERGY -115.607310471702 Magnitude (Debye) : 1.89504 O 2.486415 1.217686 -2.690744 H 2.895092 2.105667 -2.568718 C 2.512777 0.561489 -1.360355 H 1.851681 -0.301493 -1.422222 H 3.503312 0.196040 -1.212892 H 2.179104 1.244747 -0.606396 Methanol-30water-NPT-pos-1_06646 FINAL SINGLE POINT ENERGY -115.606950944657 Magnitude (Debye) : 1.88232 O 2.486926 1.216875 -2.691258 H 2.883049 2.114303 -2.578359 C 2.525246 0.552866 -1.361972 H 1.845055 -0.286225 -1.415185 H 3.513139 0.203409 -1.222111 H 2.174828 1.242065 -0.593483 Methanol-30water-NPT-pos-1_06647 FINAL SINGLE POINT ENERGY -115.606785007006 Magnitude (Debye) : 1.86112 O 2.487433 1.216131 -2.691112 H 2.867994 2.114974 -2.588354 C 2.536856 0.545150 -1.364800 H 1.837878 -0.271545 -1.408618 H 3.531511 0.210906 -1.225637 H 2.173452 1.238869 -0.581211 Methanol-30water-NPT-pos-1_06648 FINAL SINGLE POINT ENERGY -115.606858586936 Magnitude (Debye) : 1.83799 O 2.487844 1.215296 -2.690307 H 2.851138 2.109462 -2.598003 C 2.547450 0.538823 -1.368497 H 1.830228 -0.259867 -1.402984 H 3.557130 0.218100 -1.223647 H 2.177235 1.232644 -0.573073 Methanol-30water-NPT-pos-1_06649 FINAL SINGLE POINT ENERGY -115.606851958521 Magnitude (Debye) : 1.81925 O 2.488030 1.214072 -2.688884 H 2.834639 2.102018 -2.606493 C 2.557154 0.534081 -1.372789 H 1.822918 -0.252651 -1.398642 H 3.585617 0.225484 -1.217065 H 2.187457 1.222384 -0.570986 Methanol-30water-NPT-pos-1_06650 FINAL SINGLE POINT ENERGY -115.606707870543 Magnitude (Debye) : 1.80866 O 2.487867 1.212124 -2.686920 H 2.820863 2.097783 -2.613085 C 2.566234 0.530867 -1.377505 H 1.817589 -0.250207 -1.395868 H 3.611501 0.233769 -1.207323 H 2.204232 1.208702 -0.575049 Methanol-30water-NPT-pos-1_06651 FINAL SINGLE POINT ENERGY -115.606662495422 Magnitude (Debye) : 1.80632 O 2.487305 1.209256 -2.684513 H 2.811314 2.100111 -2.617319 C 2.574951 0.528942 -1.382584 H 1.816373 -0.251937 -1.394864 H 3.630260 0.243295 -1.196051 H 2.226499 1.193678 -0.583592 Methanol-30water-NPT-pos-1_06652 FINAL SINGLE POINT ENERGY -115.606680259625 Magnitude (Debye) : 1.80879 O 2.486399 1.205542 -2.681765 H 2.805910 2.108372 -2.619114 C 2.583490 0.527974 -1.388068 H 1.821305 -0.256818 -1.395749 H 3.639516 0.253774 -1.184817 H 2.252197 1.180455 -0.593493 Methanol-30water-NPT-pos-1_06653 FINAL SINGLE POINT ENERGY -115.606623953789 Magnitude (Debye) : 1.81012 O 2.485283 1.201297 -2.678781 H 2.803257 2.118354 -2.618673 C 2.591926 0.527636 -1.394044 H 1.833748 -0.263863 -1.398509 H 3.639450 0.264308 -1.174930 H 2.278700 1.172456 -0.601012 Methanol-30water-NPT-pos-1_06654 FINAL SINGLE POINT ENERGY -115.606676203858 Magnitude (Debye) : 1.80403 O 2.484102 1.196914 -2.675669 H 2.801618 2.124817 -2.616326 C 2.600198 0.527713 -1.400541 H 1.854013 -0.272440 -1.402949 H 3.632724 0.273551 -1.167276 H 2.303513 1.172145 -0.603240 Methanol-30water-NPT-pos-1_06655 FINAL SINGLE POINT ENERGY -115.607016771759 Magnitude (Debye) : 1.78639 O 2.482952 1.192700 -2.672536 H 2.799744 2.123965 -2.612429 C 2.608094 0.528194 -1.407420 H 1.881224 -0.282432 -1.408676 H 3.623941 0.279998 -1.162231 H 2.324932 1.179819 -0.599591 Methanol-30water-NPT-pos-1_06656 FINAL SINGLE POINT ENERGY -115.607518300424 Magnitude (Debye) : 1.75723 O 2.481851 1.188797 -2.669487 H 2.797294 2.114764 -2.607322 C 2.615335 0.529265 -1.414348 H 1.913466 -0.294226 -1.415138 H 3.618439 0.282392 -1.159736 H 2.342244 1.193352 -0.592157 Methanol-30water-NPT-pos-1_06657 FINAL SINGLE POINT ENERGY -115.607952138795 Magnitude (Debye) : 1.72116 O 2.480744 1.185161 -2.666631 H 2.794937 2.099245 -2.601313 C 2.621717 0.531182 -1.420866 H 1.948213 -0.308499 -1.421712 H 3.620430 0.280218 -1.159638 H 2.355446 1.209104 -0.584612 Methanol-30water-NPT-pos-1_06658 FINAL SINGLE POINT ENERGY -115.608193528232 Magnitude (Debye) : 1.68596 O 2.479526 1.181593 -2.664088 H 2.794203 2.081987 -2.594667 C 2.627262 0.534106 -1.426495 H 1.983009 -0.325734 -1.427807 H 3.631238 0.274095 -1.162130 H 2.364851 1.223263 -0.580606 Methanol-30water-NPT-pos-1_06659 FINAL SINGLE POINT ENERGY -115.608322532145 Magnitude (Debye) : 1.65987 O 2.478081 1.177848 -2.661990 H 2.796958 2.068455 -2.587641 C 2.632230 0.537980 -1.430827 H 2.016106 -0.345619 -1.432946 H 3.648895 0.265774 -1.167892 H 2.370826 1.232841 -0.582607 Methanol-30water-NPT-pos-1_06660 FINAL SINGLE POINT ENERGY -115.608471284156 Magnitude (Debye) : 1.64873 O 2.476343 1.173799 -2.660466 H 2.804461 2.062243 -2.580616 C 2.637003 0.542501 -1.433595 H 2.046762 -0.366696 -1.436795 H 3.669392 0.257697 -1.177752 H 2.373640 1.236193 -0.591354 Methanol-30water-NPT-pos-1_06661 FINAL SINGLE POINT ENERGY -115.608468338576 Magnitude (Debye) : 1.65372 O 2.474334 1.169573 -2.659611 H 2.816515 2.062857 -2.574250 C 2.641950 0.547178 -1.434727 H 2.075013 -0.386577 -1.439166 H 3.688492 0.252356 -1.192198 H 2.373366 1.233223 -0.605692 Methanol-30water-NPT-pos-1_06662 FINAL SINGLE POINT ENERGY -115.608026498354 Magnitude (Debye) : 1.67085 O 2.472155 1.165514 -2.659481 H 2.831489 2.066144 -2.569470 C 2.647358 0.551428 -1.434370 H 2.101171 -0.402665 -1.439988 H 3.703066 0.251769 -1.211047 H 2.369800 1.225392 -0.622670 Methanol-30water-NPT-pos-1_06663 FINAL SINGLE POINT ENERGY -115.607385327108 Magnitude (Debye) : 1.69318 O 2.469931 1.162013 -2.660085 H 2.847181 2.066905 -2.567272 C 2.653404 0.554692 -1.432863 H 2.125364 -0.412988 -1.439282 H 3.711728 0.257170 -1.233387 H 2.362469 1.215393 -0.638038 Methanol-30water-NPT-pos-1_06664 FINAL SINGLE POINT ENERGY -115.607224199627 Magnitude (Debye) : 1.71410 O 2.467746 1.159354 -2.661397 H 2.861763 2.061364 -2.568480 C 2.660136 0.556560 -1.430639 H 2.147291 -0.416801 -1.437131 H 3.715018 0.268896 -1.257666 H 2.350861 1.206292 -0.647399 Methanol-30water-NPT-pos-1_06665 FINAL SINGLE POINT ENERGY -115.607860488555 Magnitude (Debye) : 1.72920 O 2.465608 1.157631 -2.663359 H 2.874386 2.048404 -2.573598 C 2.667439 0.556907 -1.428079 H 2.166213 -0.414855 -1.433669 H 3.715284 0.286417 -1.281891 H 2.334964 1.200149 -0.647954 Methanol-30water-NPT-pos-1_06666 FINAL SINGLE POINT ENERGY -115.608732457347 Magnitude (Debye) : 1.73678 O 2.463441 1.156735 -2.665891 H 2.885465 2.029786 -2.582773 C 2.675014 0.555958 -1.425387 H 2.181115 -0.409268 -1.429076 H 3.716216 0.308533 -1.303896 H 2.315861 1.196928 -0.639872 Methanol-30water-NPT-pos-1_06667 FINAL SINGLE POINT ENERGY -115.609092332310 Magnitude (Debye) : 1.73819 O 2.461098 1.156387 -2.668894 H 2.896652 2.009613 -2.595864 C 2.682444 0.554214 -1.422580 H 2.191046 -0.402991 -1.423570 H 3.721757 0.333728 -1.321693 H 2.295829 1.194666 -0.626104 Methanol-30water-NPT-pos-1_06668 FINAL SINGLE POINT ENERGY -115.609034200712 Magnitude (Debye) : 1.73731 O 2.458411 1.156240 -2.672255 H 2.910281 1.992826 -2.612598 C 2.689350 0.552249 -1.419590 H 2.195578 -0.398885 -1.417421 H 3.734402 0.360598 -1.333788 H 2.277744 1.190721 -0.610843 Methanol-30water-NPT-pos-1_06669 FINAL SINGLE POINT ENERGY -115.609100195923 Magnitude (Debye) : 1.73885 O 2.455264 1.156026 -2.675840 H 2.928146 1.982737 -2.632761 C 2.695534 0.550496 -1.416369 H 2.195246 -0.398677 -1.410961 H 3.753708 0.388075 -1.339359 H 2.264263 1.183021 -0.597891 Methanol-30water-NPT-pos-1_06670 FINAL SINGLE POINT ENERGY -115.609229690155 Magnitude (Debye) : 1.74631 O 2.451674 1.155700 -2.679490 H 2.950182 1.978949 -2.656247 C 2.701016 0.549158 -1.412947 H 2.191700 -0.402360 -1.404600 H 3.776224 0.415310 -1.338230 H 2.257200 1.170716 -0.589695 Methanol-30water-NPT-pos-1_06671 FINAL SINGLE POINT ENERGY -115.608974294094 Magnitude (Debye) : 1.76054 O 2.447798 1.155419 -2.683040 H 2.974242 1.977591 -2.682877 C 2.705941 0.548220 -1.409451 H 2.187407 -0.408411 -1.398815 H 3.796977 0.441377 -1.330759 H 2.257204 1.154337 -0.586986 Methanol-30water-NPT-pos-1_06672 FINAL SINGLE POINT ENERGY -115.608301849800 Magnitude (Debye) : 1.77965 O 2.443856 1.155411 -2.686339 H 2.997163 1.973641 -2.712181 C 2.710485 0.547528 -1.406094 H 2.185026 -0.414645 -1.394103 H 3.811388 0.465136 -1.317728 H 2.263639 1.135708 -0.588746 Methanol-30water-NPT-pos-1_06673 FINAL SINGLE POINT ENERGY -115.607698840904 Magnitude (Debye) : 1.79990 O 2.440043 1.155831 -2.689266 H 3.016172 1.963261 -2.743394 C 2.714794 0.546872 -1.403168 H 2.186768 -0.419162 -1.390915 H 3.816629 0.485294 -1.300235 H 2.274661 1.117680 -0.592418 Methanol-30water-NPT-pos-1_06674 FINAL SINGLE POINT ENERGY -115.607587518480 Magnitude (Debye) : 1.81715 O 2.436466 1.156694 -2.691723 H 3.029870 1.944982 -2.775647 C 2.718943 0.546063 -1.401001 H 2.193950 -0.421000 -1.389585 H 3.812255 0.500600 -1.279578 H 2.287588 1.103577 -0.594551 Methanol-30water-NPT-pos-1_06675 FINAL SINGLE POINT ENERGY -115.607923951603 Magnitude (Debye) : 1.82794 O 2.433118 1.157863 -2.693624 H 3.038678 1.919915 -2.808214 C 2.722889 0.545018 -1.399869 H 2.206781 -0.420404 -1.390268 H 3.800355 0.510045 -1.257085 H 2.299645 1.096231 -0.592057 Methanol-30water-NPT-pos-1_06676 FINAL SINGLE POINT ENERGY -115.608178550478 Magnitude (Debye) : 1.83030 O 2.429883 1.159078 -2.694886 H 3.044811 1.891316 -2.840765 C 2.726435 0.543839 -1.399897 H 2.224365 -0.418783 -1.392918 H 3.785214 0.513049 -1.233936 H 2.308927 1.096868 -0.583786 Methanol-30water-NPT-pos-1_06677 FINAL SINGLE POINT ENERGY -115.607954242796 Magnitude (Debye) : 1.82394 O 2.426589 1.160031 -2.695428 H 3.051611 1.863426 -2.873469 C 2.729266 0.542832 -1.401005 H 2.244915 -0.418348 -1.397289 H 3.772256 0.509548 -1.211041 H 2.314942 1.104542 -0.571345 Methanol-30water-NPT-pos-1_06678 FINAL SINGLE POINT ENERGY -115.607470005446 Magnitude (Debye) : 1.81022 O 2.423096 1.160486 -2.695188 H 3.062027 1.839532 -2.906741 C 2.731091 0.542408 -1.402948 H 2.266219 -0.421407 -1.402995 H 3.766098 0.499986 -1.189152 H 2.318373 1.116600 -0.558402 Methanol-30water-NPT-pos-1_06679 FINAL SINGLE POINT ENERGY -115.607035216156 Magnitude (Debye) : 1.79157 O 2.419407 1.160389 -2.694150 H 3.076818 1.820173 -2.940588 C 2.731813 0.542920 -1.405407 H 2.286273 -0.429379 -1.409575 H 3.768456 0.485245 -1.169196 H 2.320384 1.129775 -0.549092 Methanol-30water-NPT-pos-1_06680 FINAL SINGLE POINT ENERGY -115.606441113081 Magnitude (Debye) : 1.77054 O 2.415684 1.159872 -2.692373 H 3.093968 1.803037 -2.974096 C 2.731591 0.544506 -1.408067 H 2.303813 -0.441925 -1.416554 H 3.777406 0.466586 -1.152542 H 2.322014 1.141174 -0.546631 Methanol-30water-NPT-pos-1_06681 FINAL SINGLE POINT ENERGY -115.605524147964 Magnitude (Debye) : 1.74929 O 2.412176 1.159150 -2.689978 H 3.109906 1.784620 -3.005633 C 2.730744 0.547032 -1.410672 H 2.318420 -0.456806 -1.423463 H 3.788646 0.445586 -1.140865 H 2.323845 1.148870 -0.552586 Methanol-30water-NPT-pos-1_06682 FINAL SINGLE POINT ENERGY -115.604660050628 Magnitude (Debye) : 1.72961 O 2.409096 1.158407 -2.687116 H 3.121309 1.762091 -3.033506 C 2.729625 0.550135 -1.413085 H 2.330183 -0.470659 -1.429858 H 3.797585 0.424018 -1.135696 H 2.325861 1.152175 -0.566615 Methanol-30water-NPT-pos-1_06683 FINAL SINGLE POINT ENERGY -115.604319953140 Magnitude (Debye) : 1.71297 O 2.406552 1.157737 -2.683935 H 3.126355 1.734273 -3.056574 C 2.728541 0.553332 -1.415313 H 2.339225 -0.480193 -1.435334 H 3.800906 0.403667 -1.138017 H 2.327410 1.151724 -0.586481 Methanol-30water-NPT-pos-1_06684 FINAL SINGLE POINT ENERGY -115.604545946572 Magnitude (Debye) : 1.70032 O 2.404507 1.157130 -2.680558 H 3.125273 1.701830 -3.074634 C 2.727712 0.556119 -1.417509 H 2.345382 -0.483207 -1.439549 H 3.797286 0.386131 -1.148059 H 2.327288 1.149358 -0.608338 Methanol-30water-NPT-pos-1_06685 FINAL SINGLE POINT ENERGY -115.605002387213 Magnitude (Debye) : 1.69168 O 2.402786 1.156493 -2.677065 H 3.120397 1.667014 -3.088606 C 2.727256 0.558079 -1.419914 H 2.348081 -0.479146 -1.442239 H 3.787564 0.372652 -1.165252 H 2.324070 1.147629 -0.627534 Methanol-30water-NPT-pos-1_06686 FINAL SINGLE POINT ENERGY -115.605424414325 Magnitude (Debye) : 1.68586 O 2.401111 1.155690 -2.673506 H 3.115675 1.633011 -3.100432 C 2.727148 0.558987 -1.422752 H 2.346391 -0.469223 -1.443220 H 3.774599 0.363967 -1.188290 H 2.316797 1.148790 -0.640080 Methanol-30water-NPT-pos-1_06687 FINAL SINGLE POINT ENERGY -115.605807923860 Magnitude (Debye) : 1.68078 O 2.399189 1.154619 -2.669927 H 3.115258 1.602782 -3.112382 C 2.727183 0.558897 -1.426099 H 2.339197 -0.456109 -1.442369 H 3.762741 0.360217 -1.215299 H 2.305799 1.153612 -0.644265 Methanol-30water-NPT-pos-1_06688 FINAL SINGLE POINT ENERGY -115.606183116947 Magnitude (Debye) : 1.67451 O 2.396846 1.153284 -2.666434 H 3.121392 1.577721 -3.125777 C 2.727010 0.558123 -1.429825 H 2.325538 -0.443168 -1.439589 H 3.756661 0.361004 -1.244172 H 2.293029 1.160931 -0.641237 Methanol-30water-NPT-pos-1_06689 FINAL SINGLE POINT ENERGY -115.606433366378 Magnitude (Debye) : 1.66611 O 2.394102 1.151823 -2.663231 H 3.133046 1.557108 -3.140029 C 2.726275 0.557066 -1.433642 H 2.305092 -0.433277 -1.434792 H 3.759479 0.365628 -1.273017 H 2.281523 1.168337 -0.634072 Methanol-30water-NPT-pos-1_06690 FINAL SINGLE POINT ENERGY -115.606436444312 Magnitude (Debye) : 1.65569 O 2.391129 1.150450 -2.660587 H 3.146612 1.538892 -3.152961 C 2.724782 0.556006 -1.437209 H 2.278663 -0.427676 -1.427925 H 3.771058 0.373367 -1.300474 H 2.274399 1.173374 -0.626203 Methanol-30water-NPT-pos-1_06691 FINAL SINGLE POINT ENERGY -115.606218024404 Magnitude (Debye) : 1.64408 O 2.388128 1.149362 -2.658757 H 3.157926 1.521026 -3.162047 C 2.722562 0.554992 -1.440229 H 2.248347 -0.425545 -1.419055 H 3.787803 0.383550 -1.325699 H 2.274033 1.174413 -0.620269 Methanol-30water-NPT-pos-1_06692 FINAL SINGLE POINT ENERGY -115.606063462396 Magnitude (Debye) : 1.63309 O 2.385226 1.148685 -2.657910 H 3.164001 1.502331 -3.165537 C 2.719796 0.553882 -1.442508 H 2.217171 -0.424615 -1.408454 H 3.804263 0.395399 -1.348116 H 2.281639 1.171031 -0.617591 Methanol-30water-NPT-pos-1_06693 FINAL SINGLE POINT ENERGY -115.606284990158 Magnitude (Debye) : 1.62595 O 2.382423 1.148453 -2.658101 H 3.163901 1.482773 -3.163027 C 2.716707 0.552440 -1.443973 H 2.188368 -0.422332 -1.396609 H 3.815250 0.407867 -1.367238 H 2.297165 1.164064 -0.618032 Methanol-30water-NPT-pos-1_06694 FINAL SINGLE POINT ENERGY -115.606845878786 Magnitude (Debye) : 1.62708 O 2.379580 1.148614 -2.659264 H 3.159026 1.463407 -3.155636 C 2.713492 0.550438 -1.444680 H 2.164656 -0.416866 -1.384149 H 3.817365 0.419636 -1.382658 H 2.319401 1.155486 -0.620073 Methanol-30water-NPT-pos-1_06695 FINAL SINGLE POINT ENERGY -115.607368607994 Magnitude (Debye) : 1.64054 O 2.376437 1.149061 -2.661231 H 3.152899 1.446090 -3.145843 C 2.710292 0.547718 -1.444795 H 2.147739 -0.407685 -1.371713 H 3.809722 0.429204 -1.394121 H 2.346291 1.148086 -0.621157 Methanol-30water-NPT-pos-1_06696 FINAL SINGLE POINT ENERGY -115.607648259270 Magnitude (Debye) : 1.66761 O 2.372697 1.149662 -2.663782 H 3.150053 1.432902 -3.136747 C 2.707159 0.544255 -1.444545 H 2.138037 -0.395713 -1.359814 H 3.794135 0.435018 -1.401598 H 2.375469 1.144791 -0.618505 Methanol-30water-NPT-pos-1_06697 FINAL SINGLE POINT ENERGY -115.607739546820 Magnitude (Debye) : 1.70516 O 2.368155 1.150318 -2.666724 H 3.153826 1.425279 -3.130684 C 2.704029 0.540224 -1.444116 H 2.134633 -0.383187 -1.348720 H 3.774842 0.435604 -1.405316 H 2.404919 1.147652 -0.610388 Methanol-30water-NPT-pos-1_06698 FINAL SINGLE POINT ENERGY -115.607518691383 Magnitude (Debye) : 1.74638 O 2.362838 1.150997 -2.669952 H 3.164141 1.423300 -3.127936 C 2.700725 0.536020 -1.443569 H 2.135465 -0.373194 -1.338388 H 3.757542 0.429726 -1.405737 H 2.433403 1.156943 -0.597244 Methanol-30water-NPT-pos-1_06699 FINAL SINGLE POINT ENERGY -115.606947917855 Magnitude (Debye) : 1.78355 O 2.357005 1.151726 -2.673445 H 3.177333 1.425774 -3.126779 C 2.697066 0.532192 -1.442820 H 2.137874 -0.368804 -1.328517 H 3.747459 0.416580 -1.403519 H 2.460389 1.171009 -0.581739 Methanol-30water-NPT-pos-1_06700 FINAL SINGLE POINT ENERGY -115.606432497633 Magnitude (Debye) : 1.81092 O 2.351026 1.152537 -2.677191 H 3.188216 1.431000 -3.124768 C 2.693024 0.529257 -1.441710 H 2.139494 -0.371863 -1.318736 H 3.746944 0.396009 -1.399491 H 2.485646 1.186997 -0.567699 Methanol-30water-NPT-pos-1_06701 FINAL SINGLE POINT ENERGY -115.606344717629 Magnitude (Debye) : 1.82653 O 2.345228 1.153425 -2.681123 H 3.192443 1.437536 -3.120028 C 2.688790 0.527507 -1.440084 H 2.139114 -0.381931 -1.308858 H 3.754210 0.368672 -1.394627 H 2.508910 1.201896 -0.558729 Methanol-30water-NPT-pos-1_06702 FINAL SINGLE POINT ENERGY -115.606604815656 Magnitude (Debye) : 1.83261 O 2.339802 1.154327 -2.685095 H 3.187912 1.444623 -3.111854 C 2.684695 0.526919 -1.437842 H 2.136901 -0.396140 -1.299035 H 3.764360 0.336035 -1.389972 H 2.529750 1.213359 -0.557237 Methanol-30water-NPT-pos-1_06703 FINAL SINGLE POINT ENERGY -115.606911303731 Magnitude (Debye) : 1.83463 O 2.334766 1.155129 -2.688894 H 3.175270 1.452353 -3.100841 C 2.681064 0.527205 -1.434983 H 2.133856 -0.410201 -1.289685 H 3.771739 0.300143 -1.386519 H 2.547615 1.220210 -0.563947 Methanol-30water-NPT-pos-1_06704 FINAL SINGLE POINT ENERGY -115.606990737333 Magnitude (Debye) : 1.83886 O 2.329970 1.155671 -2.692268 H 3.157820 1.461702 -3.088742 C 2.678145 0.527928 -1.431637 H 2.130985 -0.419876 -1.281292 H 3.771918 0.263275 -1.385088 H 2.561921 1.222699 -0.577721 Methanol-30water-NPT-pos-1_06705 FINAL SINGLE POINT ENERGY -115.606803031573 Magnitude (Debye) : 1.84942 O 2.325157 1.155777 -2.694962 H 3.140592 1.474297 -3.077992 C 2.676078 0.528624 -1.428086 H 2.128657 -0.422145 -1.274200 H 3.762660 0.227587 -1.386260 H 2.572169 1.222552 -0.595633 Methanol-30water-NPT-pos-1_06706 FINAL SINGLE POINT ENERGY -115.606640566117 Magnitude (Debye) : 1.86587 O 2.320093 1.155295 -2.696785 H 3.128218 1.491700 -3.070715 C 2.674895 0.528897 -1.424737 H 2.126298 -0.415817 -1.268487 H 3.744178 0.194814 -1.390344 H 2.578061 1.222661 -0.613450 Methanol-30water-NPT-pos-1_06707 FINAL SINGLE POINT ENERGY -115.606651132584 Magnitude (Debye) : 1.88311 O 2.314727 1.154167 -2.697669 H 3.122253 1.514311 -3.067513 C 2.674511 0.528524 -1.422030 H 2.122334 -0.401663 -1.263911 H 3.719021 0.166022 -1.397377 H 2.579624 1.226190 -0.626791 Methanol-30water-NPT-pos-1_06708 FINAL SINGLE POINT ENERGY -115.606501124546 Magnitude (Debye) : 1.89351 O 2.309248 1.152459 -2.697678 H 3.120173 1.540706 -3.067069 C 2.674714 0.527571 -1.420302 H 2.114353 -0.382149 -1.259917 H 3.691689 0.141448 -1.407141 H 2.577350 1.235096 -0.632840 Methanol-30water-NPT-pos-1_06709 FINAL SINGLE POINT ENERGY -115.606016207729 Magnitude (Debye) : 1.89031 O 2.303978 1.150333 -2.696951 H 3.117121 1.568128 -3.066975 C 2.675188 0.526429 -1.419662 H 2.099615 -0.360656 -1.255750 H 3.667741 0.120518 -1.419211 H 2.572288 1.248929 -0.631639 Methanol-30water-NPT-pos-1_06710 FINAL SINGLE POINT ENERGY -115.605756944398 Magnitude (Debye) : 1.87080 O 2.299208 1.147967 -2.695630 H 3.108596 1.593664 -3.064949 C 2.675570 0.525665 -1.419996 H 2.076002 -0.340165 -1.250701 H 3.652167 0.102233 -1.433014 H 2.565963 1.264939 -0.625840 Methanol-30water-NPT-pos-1_06711 FINAL SINGLE POINT ENERGY -115.606412235453 Magnitude (Debye) : 1.83739 O 2.295091 1.145496 -2.693809 H 3.092191 1.615263 -3.059600 C 2.675547 0.525729 -1.421059 H 2.043174 -0.321853 -1.244427 H 3.647344 0.085900 -1.447855 H 2.560115 1.279424 -0.619191 Methanol-30water-NPT-pos-1_06712 FINAL SINGLE POINT ENERGY -115.607719880827 Magnitude (Debye) : 1.79627 O 2.291600 1.142971 -2.691515 H 3.068209 1.632327 -3.050719 C 2.674922 0.526741 -1.422579 H 2.003215 -0.304596 -1.237148 H 3.651877 0.071744 -1.462901 H 2.556393 1.289194 -0.615013 Methanol-30water-NPT-pos-1_06713 FINAL SINGLE POINT ENERGY -115.608716029431 Magnitude (Debye) : 1.75499 O 2.288538 1.140355 -2.688722 H 3.039596 1.645976 -3.039317 C 2.673616 0.528498 -1.424337 H 1.960170 -0.285875 -1.229559 H 3.661373 0.060832 -1.477191 H 2.556124 1.292466 -0.615309 Methanol-30water-NPT-pos-1_06714 FINAL SINGLE POINT ENERGY -115.608911115237 Magnitude (Debye) : 1.72037 O 2.285589 1.137529 -2.685377 H 3.011185 1.658878 -3.027370 C 2.671627 0.530632 -1.426205 H 1.918773 -0.263277 -1.222512 H 3.670470 0.054397 -1.489757 H 2.560203 1.289185 -0.620456 Methanol-30water-NPT-pos-1_06715 FINAL SINGLE POINT ENERGY -115.608745678383 Magnitude (Debye) : 1.69666 O 2.282433 1.134369 -2.681452 H 2.987952 1.674233 -3.017049 C 2.668994 0.532757 -1.428168 H 1.883146 -0.235617 -1.216700 H 3.674675 0.053134 -1.499783 H 2.569071 1.281019 -0.629189 Methanol-30water-NPT-pos-1_06716 FINAL SINGLE POINT ENERGY -115.608768191890 Magnitude (Debye) : 1.68435 O 2.278893 1.130851 -2.677013 H 2.972509 1.693867 -3.009510 C 2.665771 0.534567 -1.430300 H 1.855934 -0.203358 -1.212428 H 3.671394 0.056810 -1.506754 H 2.582763 1.271065 -0.638872 Methanol-30water-NPT-pos-1_06717 FINAL SINGLE POINT ENERGY -115.608793865583 Magnitude (Debye) : 1.67996 O 2.275024 1.127142 -2.672255 H 2.963662 1.716725 -3.004131 C 2.662013 0.535899 -1.432722 H 1.837879 -0.168544 -1.209489 H 3.660292 0.064142 -1.510531 H 2.601017 1.263133 -0.646187 Methanol-30water-NPT-pos-1_06718 FINAL SINGLE POINT ENERGY -115.608359736777 Magnitude (Debye) : 1.67746 O 2.271047 1.123565 -2.667464 H 2.957533 1.739331 -2.999009 C 2.657760 0.536800 -1.435501 H 1.827751 -0.134459 -1.207122 H 3.643301 0.072854 -1.511372 H 2.623420 1.260541 -0.648385 Methanol-30water-NPT-pos-1_06719 FINAL SINGLE POINT ENERGY -115.607526545542 Magnitude (Debye) : 1.67072 O 2.267197 1.120480 -2.662932 H 2.950019 1.757710 -2.992160 C 2.653046 0.537575 -1.438558 H 1.822648 -0.105032 -1.204052 H 3.624215 0.079945 -1.509883 H 2.649451 1.264775 -0.644683 Methanol-30water-NPT-pos-1_06720 FINAL SINGLE POINT ENERGY -115.606919988046 Magnitude (Debye) : 1.65616 O 2.263609 1.118161 -2.658892 H 2.938577 1.769103 -2.982425 C 2.647914 0.538729 -1.441617 H 1.818883 -0.083921 -1.198728 H 3.607644 0.082242 -1.506876 H 2.678347 1.274896 -0.636821 Methanol-30water-NPT-pos-1_06721 FINAL SINGLE POINT ENERGY -115.607132201500 Magnitude (Debye) : 1.63427 O 2.260277 1.116731 -2.655479 H 2.922925 1.772880 -2.969815 C 2.642450 0.540752 -1.444270 H 1.813473 -0.073369 -1.189786 H 3.597182 0.077302 -1.503174 H 2.708952 1.288167 -0.628294 Methanol-30water-NPT-pos-1_06722 FINAL SINGLE POINT ENERGY -115.607982524600 Magnitude (Debye) : 1.60972 O 2.257049 1.116137 -2.652724 H 2.905091 1.770823 -2.955514 C 2.636815 0.543883 -1.446069 H 1.805616 -0.073294 -1.176612 H 3.593578 0.064312 -1.499452 H 2.739753 1.301319 -0.622907 Methanol-30water-NPT-pos-1_06723 FINAL SINGLE POINT ENERGY -115.608597835981 Magnitude (Debye) : 1.58998 O 2.253664 1.116167 -2.650568 H 2.888937 1.766792 -2.941608 C 2.631242 0.548000 -1.446616 H 1.797024 -0.081239 -1.159637 H 3.594299 0.044389 -1.496219 H 2.769121 1.311633 -0.623579 Methanol-30water-NPT-pos-1_06724 FINAL SINGLE POINT ENERGY -115.608698406099 Magnitude (Debye) : 1.58260 O 2.249837 1.116540 -2.648913 H 2.878816 1.765355 -2.930373 C 2.625993 0.552696 -1.445627 H 1.790837 -0.093282 -1.140135 H 3.594903 0.020044 -1.493896 H 2.795607 1.317554 -0.631703 Methanol-30water-NPT-pos-1_06725 FINAL SINGLE POINT ENERGY -115.608721116478 Magnitude (Debye) : 1.59167 O 2.245401 1.117061 -2.647685 H 2.877304 1.769335 -2.923182 C 2.621307 0.557428 -1.442982 H 1.790023 -0.105267 -1.119714 H 3.591008 -0.005744 -1.492859 H 2.818194 1.318966 -0.646910 Methanol-30water-NPT-pos-1_06726 FINAL SINGLE POINT ENERGY -115.608806994684 Magnitude (Debye) : 1.61550 O 2.240412 1.117741 -2.646880 H 2.883450 1.777871 -2.919738 C 2.617355 0.561652 -1.438766 H 1.796235 -0.113776 -1.099812 H 3.579658 -0.030304 -1.493443 H 2.836501 1.317247 -0.667077 Methanol-30water-NPT-pos-1_06727 FINAL SINGLE POINT ENERGY -115.608655658110 Magnitude (Debye) : 1.64778 O 2.235113 1.118770 -2.646549 H 2.893346 1.787023 -2.918446 C 2.614223 0.564905 -1.433265 H 1.809298 -0.116691 -1.081340 H 3.559886 -0.051730 -1.495915 H 2.850892 1.315107 -0.688615 Methanol-30water-NPT-pos-1_06728 FINAL SINGLE POINT ENERGY -115.608300149233 Magnitude (Debye) : 1.68128 O 2.229794 1.120369 -2.646728 H 2.902391 1.792217 -2.917480 C 2.611917 0.566880 -1.426923 H 1.827129 -0.113439 -1.064479 H 3.532781 -0.069115 -1.500471 H 2.862396 1.315984 -0.707255 Methanol-30water-NPT-pos-1_06729 FINAL SINGLE POINT ENERGY -115.608118075255 Magnitude (Debye) : 1.71076 O 2.224674 1.122669 -2.647400 H 2.907247 1.790322 -2.915630 C 2.610395 0.567529 -1.420225 H 1.845941 -0.104983 -1.048599 H 3.501299 -0.082650 -1.507249 H 2.872314 1.322777 -0.719423 Methanol-30water-NPT-pos-1_06730 FINAL SINGLE POINT ENERGY -115.608204896120 Magnitude (Debye) : 1.73355 O 2.219834 1.125652 -2.648466 H 2.906799 1.780576 -2.912658 C 2.609604 0.567145 -1.413562 H 1.860865 -0.093452 -1.032379 H 3.469799 -0.093567 -1.516340 H 2.881594 1.336301 -0.723736 Methanol-30water-NPT-pos-1_06731 FINAL SINGLE POINT ENERGY -115.608275116820 Magnitude (Debye) : 1.74942 O 2.215201 1.129149 -2.649748 H 2.902439 1.764725 -2.909333 C 2.609483 0.566323 -1.407146 H 1.867197 -0.081227 -1.014296 H 3.443111 -0.103770 -1.527756 H 2.890437 1.354568 -0.721506 Methanol-30water-NPT-pos-1_06732 FINAL SINGLE POINT ENERGY -115.608248055188 Magnitude (Debye) : 1.76063 O 2.210565 1.132865 -2.650998 H 2.897795 1.746570 -2.907280 C 2.609936 0.565709 -1.401020 H 1.862151 -0.069626 -0.993488 H 3.425087 -0.115001 -1.541315 H 2.898454 1.373617 -0.715842 Methanol-30water-NPT-pos-1_06733 FINAL SINGLE POINT ENERGY -115.608297790683 Magnitude (Debye) : 1.77111 O 2.205664 1.136469 -2.651950 H 2.897478 1.730602 -2.908454 C 2.610808 0.565714 -1.395132 H 1.846173 -0.058020 -0.970537 H 3.417122 -0.127784 -1.556419 H 2.905151 1.389164 -0.710148 Methanol-30water-NPT-pos-1_06734 FINAL SINGLE POINT ENERGY -115.608473453296 Magnitude (Debye) : 1.78467 O 2.200338 1.139738 -2.652380 H 2.904609 1.719706 -2.914203 C 2.611912 0.566385 -1.389423 H 1.822733 -0.044218 -0.947494 H 3.417666 -0.140901 -1.571908 H 2.910323 1.397970 -0.707010 Methanol-30water-NPT-pos-1_06735 FINAL SINGLE POINT ENERGY -115.608378590876 Magnitude (Debye) : 1.80328 O 2.194670 1.142668 -2.652168 H 2.918519 1.713384 -2.924391 C 2.613066 0.567501 -1.383907 H 1.796774 -0.025781 -0.927110 H 3.423125 -0.151920 -1.586174 H 2.914235 1.398560 -0.707663 Methanol-30water-NPT-pos-1_06736 FINAL SINGLE POINT ENERGY -115.607727922992 Magnitude (Debye) : 1.82615 O 2.188966 1.145443 -2.651304 H 2.934975 1.708328 -2.937469 C 2.614100 0.568738 -1.378716 H 1.772984 -0.001197 -0.911893 H 3.429415 -0.158324 -1.597525 H 2.917674 1.391442 -0.711864 Methanol-30water-NPT-pos-1_06737 FINAL SINGLE POINT ENERGY -115.606967743488 Magnitude (Debye) : 1.85003 O 2.183602 1.148295 -2.649839 H 2.948658 1.700659 -2.951378 C 2.614853 0.569789 -1.374098 H 1.754658 0.029595 -0.903466 H 3.433200 -0.158488 -1.604593 H 2.921913 1.379020 -0.717996 Methanol-30water-NPT-pos-1_06738 FINAL SINGLE POINT ENERGY -115.606767192723 Magnitude (Debye) : 1.87065 O 2.178874 1.151396 -2.647836 H 2.955545 1.687762 -2.964450 C 2.615182 0.570449 -1.370384 H 1.743153 0.065188 -0.902243 H 3.432556 -0.152208 -1.606608 H 2.928559 1.365096 -0.723482 Methanol-30water-NPT-pos-1_06739 FINAL SINGLE POINT ENERGY -115.607310524993 Magnitude (Debye) : 1.88395 O 2.174922 1.154806 -2.645339 H 2.954131 1.668999 -2.975922 C 2.614989 0.570690 -1.367912 H 1.737702 0.102950 -0.907326 H 3.427200 -0.140850 -1.603545 H 2.939170 1.353771 -0.725660 Methanol-30water-NPT-pos-1_06740 FINAL SINGLE POINT ENERGY -115.607993946253 Magnitude (Debye) : 1.88664 O 2.171702 1.158474 -2.642347 H 2.945789 1.645710 -2.986169 C 2.614263 0.570758 -1.366921 H 1.735544 0.139449 -0.916584 H 3.418484 -0.127245 -1.596129 H 2.954617 1.347850 -0.723016 Methanol-30water-NPT-pos-1_06741 FINAL SINGLE POINT ENERGY -115.608029717453 Magnitude (Debye) : 1.87680 O 2.169006 1.162255 -2.638810 H 2.934513 1.620798 -2.996746 C 2.613091 0.571187 -1.367460 H 1.732638 0.171132 -0.927063 H 3.409066 -0.115265 -1.585700 H 2.974522 1.347634 -0.716098 Methanol-30water-NPT-pos-1_06742 FINAL SINGLE POINT ENERGY -115.607607044847 Magnitude (Debye) : 1.85486 O 2.166541 1.165969 -2.634653 H 2.925684 1.597749 -3.009973 C 2.611620 0.572654 -1.369373 H 1.725207 0.195225 -0.935847 H 3.402025 -0.108924 -1.573860 H 2.997210 1.351065 -0.707341 Methanol-30water-NPT-pos-1_06743 FINAL SINGLE POINT ENERGY -115.607676550837 Magnitude (Debye) : 1.82431 O 2.164083 1.169497 -2.629837 H 2.923486 1.579023 -3.027787 C 2.609968 0.575698 -1.372359 H 1.711749 0.210557 -0.941151 H 3.399375 -0.111035 -1.561983 H 3.020257 1.355013 -0.699941 Methanol-30water-NPT-pos-1_06744 FINAL SINGLE POINT ENERGY -115.608255971935 Magnitude (Debye) : 1.79065 O 2.161643 1.172860 -2.624447 H 2.928240 1.564705 -3.050242 C 2.608191 0.580498 -1.376047 H 1.694089 0.217765 -0.942913 H 3.400726 -0.122013 -1.550854 H 3.041212 1.356656 -0.696670 Methanol-30water-NPT-pos-1_06745 FINAL SINGLE POINT ENERGY -115.608390948872 Magnitude (Debye) : 1.75872 O 2.159466 1.176203 -2.618713 H 2.936212 1.552745 -3.075080 C 2.606311 0.586831 -1.380084 H 1.676494 0.218763 -0.942429 H 3.403219 -0.139738 -1.540727 H 3.058174 1.354314 -0.699151 Methanol-30water-NPT-pos-1_06746 FINAL SINGLE POINT ENERGY -115.607854322598 Magnitude (Debye) : 1.73041 O 2.157879 1.179706 -2.612947 H 2.942131 1.540502 -3.098858 C 2.604353 0.594195 -1.384190 H 1.663688 0.215916 -0.941447 H 3.402855 -0.160574 -1.531684 H 3.070135 1.347771 -0.707570 Methanol-30water-NPT-pos-1_06747 FINAL SINGLE POINT ENERGY -115.607391301536 Magnitude (Debye) : 1.70494 O 2.157120 1.183512 -2.607453 H 2.941862 1.526082 -3.118502 C 2.602342 0.601959 -1.388194 H 1.659175 0.211401 -0.941386 H 3.396110 -0.180732 -1.523948 H 3.077158 1.338309 -0.720654 Methanol-30water-NPT-pos-1_06748 FINAL SINGLE POINT ENERGY -115.607700933968 Magnitude (Debye) : 1.68071 O 2.157257 1.187692 -2.602473 H 2.933791 1.508873 -3.132337 C 2.600286 0.609489 -1.392041 H 1.664406 0.206858 -0.942903 H 3.380941 -0.197251 -1.517982 H 3.080381 1.328484 -0.735861 Methanol-30water-NPT-pos-1_06749 FINAL SINGLE POINT ENERGY -115.608608751872 Magnitude (Debye) : 1.65715 O 2.158159 1.192254 -2.598151 H 2.919192 1.489543 -3.140571 C 2.598189 0.616242 -1.395766 H 1.678526 0.203226 -0.945726 H 3.357158 -0.208490 -1.514434 H 3.081749 1.321553 -0.749905 Methanol-30water-NPT-pos-1_06750 FINAL SINGLE POINT ENERGY -115.609356438555 Magnitude (Debye) : 1.63529 O 2.159516 1.197150 -2.594515 H 2.902013 1.469782 -3.145401 C 2.596091 0.621873 -1.399440 H 1.698482 0.200702 -0.948640 H 3.326430 -0.214321 -1.514046 H 3.083352 1.320403 -0.759732 Methanol-30water-NPT-pos-1_06751 FINAL SINGLE POINT ENERGY -115.609391509894 Magnitude (Debye) : 1.61709 O 2.160902 1.202308 -2.591499 H 2.887871 1.451735 -3.150504 C 2.594113 0.626341 -1.403080 H 1.719516 0.198851 -0.949680 H 3.292090 -0.216129 -1.517558 H 3.086509 1.326262 -0.763731 Methanol-30water-NPT-pos-1_06752 FINAL SINGLE POINT ENERGY -115.608896854732 Magnitude (Debye) : 1.60406 O 2.161928 1.207688 -2.589027 H 2.881769 1.437086 -3.159394 C 2.592450 0.629929 -1.406593 H 1.736330 0.196997 -0.946656 H 3.258635 -0.216555 -1.525603 H 3.091173 1.337948 -0.762411 Methanol-30water-NPT-pos-1_06753 FINAL SINGLE POINT ENERGY -115.608409756732 Magnitude (Debye) : 1.59654 O 2.162418 1.213322 -2.587138 H 2.885256 1.426166 -3.173092 C 2.591272 0.633093 -1.409759 H 1.744905 0.194927 -0.938092 H 3.230738 -0.218710 -1.538566 H 3.096155 1.352322 -0.757999 Methanol-30water-NPT-pos-1_06754 FINAL SINGLE POINT ENERGY -115.607993123387 Magnitude (Debye) : 1.59386 O 2.162467 1.219314 -2.586029 H 2.895512 1.417923 -3.189163 C 2.590619 0.636199 -1.412280 H 1.744171 0.193503 -0.924160 H 3.211827 -0.224793 -1.556370 H 3.099927 1.365553 -0.753319 Methanol-30water-NPT-pos-1_06755 FINAL SINGLE POINT ENERGY -115.607573624579 Magnitude (Debye) : 1.59482 O 2.162329 1.225779 -2.585957 H 2.907382 1.410813 -3.203266 C 2.590406 0.639319 -1.413868 H 1.736251 0.194592 -0.906885 H 3.202926 -0.234727 -1.578250 H 3.101389 1.374354 -0.750747 Methanol-30water-NPT-pos-1_06756 FINAL SINGLE POINT ENERGY -115.607298410595 Magnitude (Debye) : 1.59850 O 2.162249 1.232792 -2.587108 H 2.916144 1.403664 -3.211510 C 2.590499 0.642215 -1.414347 H 1.725138 0.200271 -0.889420 H 3.202567 -0.245942 -1.602696 H 3.100285 1.376750 -0.751615 Methanol-30water-NPT-pos-1_06757 FINAL SINGLE POINT ENERGY -115.607513476306 Magnitude (Debye) : 1.60531 O 2.162370 1.240368 -2.589519 H 2.919198 1.396038 -3.211938 C 2.590769 0.644487 -1.413730 H 1.714936 0.211950 -0.874947 H 3.207798 -0.254565 -1.627687 H 3.097327 1.372412 -0.755988 Methanol-30water-NPT-pos-1_06758 FINAL SINGLE POINT ENERGY -115.608252058092 Magnitude (Debye) : 1.61758 O 2.162692 1.248464 -2.593057 H 2.916665 1.388226 -3.205027 C 2.591096 0.645734 -1.412233 H 1.708602 0.229904 -0.865825 H 3.215417 -0.257030 -1.651093 H 3.094127 1.362670 -0.762691 Methanol-30water-NPT-pos-1_06759 FINAL SINGLE POINT ENERGY -115.609038397630 Magnitude (Debye) : 1.63884 O 2.163064 1.256990 -2.597433 H 2.911413 1.381089 -3.193611 C 2.591372 0.645675 -1.410238 H 1.707324 0.253191 -0.863115 H 3.222817 -0.251203 -1.671076 H 3.092945 1.350199 -0.769598 Methanol-30water-NPT-pos-1_06760 FINAL SINGLE POINT ENERGY -115.609473477352 Magnitude (Debye) : 1.67140 O 2.163229 1.265832 -2.602255 H 2.908348 1.375778 -3.182170 C 2.591535 0.644239 -1.408227 H 1.710305 0.279804 -0.866394 H 3.228411 -0.236880 -1.686382 H 3.096144 1.338246 -0.774295 Methanol-30water-NPT-pos-1_06761 FINAL SINGLE POINT ENERGY -115.609650342655 Magnitude (Debye) : 1.71359 O 2.162944 1.274880 -2.607137 H 2.912374 1.373302 -3.175060 C 2.591621 0.641636 -1.406671 H 1.714897 0.306992 -0.873831 H 3.231812 -0.215869 -1.696529 H 3.105345 1.329426 -0.775108 Methanol-30water-NPT-pos-1_06762 FINAL SINGLE POINT ENERGY -115.609519134211 Magnitude (Debye) : 1.75969 O 2.162169 1.284058 -2.611852 H 2.925326 1.374104 -3.174110 C 2.591771 0.638391 -1.405913 H 1.717264 0.331795 -0.882642 H 3.233860 -0.191808 -1.701889 H 3.120591 1.324613 -0.771994 Methanol-30water-NPT-pos-1_06763 FINAL SINGLE POINT ENERGY -115.608664976942 Magnitude (Debye) : 1.80253 O 2.161155 1.293320 -2.616389 H 2.944404 1.377991 -3.177606 C 2.592157 0.635258 -1.406090 H 1.713832 0.351754 -0.890048 H 3.236412 -0.169607 -1.703613 H 3.140139 1.322729 -0.766616 Methanol-30water-NPT-pos-1_06764 FINAL SINGLE POINT ENERGY -115.607250645312 Magnitude (Debye) : 1.83675 O 2.160343 1.302635 -2.620857 H 2.963881 1.384447 -3.181799 C 2.592833 0.633004 -1.407128 H 1.703194 0.365559 -0.894495 H 3.241626 -0.154284 -1.703272 H 3.161069 1.321557 -0.761527 Methanol-30water-NPT-pos-1_06765 FINAL SINGLE POINT ENERGY -115.606184582448 Magnitude (Debye) : 1.86029 O 2.160157 1.311961 -2.625347 H 2.978200 1.392982 -3.183210 C 2.593682 0.632168 -1.408828 H 1.687150 0.373204 -0.896319 H 3.250693 -0.149254 -1.702196 H 3.180254 1.318870 -0.759116 Methanol-30water-NPT-pos-1_06766 FINAL SINGLE POINT ENERGY -115.605994863993 Magnitude (Debye) : 1.87380 O 2.160877 1.321238 -2.629859 H 2.984068 1.403306 -3.180023 C 2.594525 0.632906 -1.411001 H 1.669934 0.375582 -0.897307 H 3.262688 -0.154915 -1.700897 H 3.195180 1.313238 -0.760905 Methanol-30water-NPT-pos-1_06767 FINAL SINGLE POINT ENERGY -115.606414168617 Magnitude (Debye) : 1.87924 O 2.162579 1.330385 -2.634275 H 2.981295 1.415402 -3.172490 C 2.595239 0.635015 -1.413574 H 1.656320 0.373916 -0.899631 H 3.274578 -0.168659 -1.699049 H 3.204411 1.304396 -0.767254 Methanol-30water-NPT-pos-1_06768 FINAL SINGLE POINT ENERGY -115.606810331891 Magnitude (Debye) : 1.87910 O 2.165124 1.339309 -2.638383 H 2.972872 1.429546 -3.162854 C 2.595788 0.638062 -1.416610 H 1.649960 0.369354 -0.904934 H 3.282459 -0.186263 -1.696022 H 3.207804 1.293309 -0.777317 Methanol-30water-NPT-pos-1_06769 FINAL SINGLE POINT ENERGY -115.606938896452 Magnitude (Debye) : 1.87597 O 2.168199 1.347904 -2.641909 H 2.964276 1.446313 -3.154787 C 2.596173 0.641542 -1.420289 H 1.652516 0.362782 -0.913875 H 3.283002 -0.203500 -1.691428 H 3.206495 1.282028 -0.789163 Methanol-30water-NPT-pos-1_06770 FINAL SINGLE POINT ENERGY -115.607230402151 Magnitude (Debye) : 1.87162 O 2.171448 1.356072 -2.644613 H 2.961375 1.466402 -3.151989 C 2.596412 0.645002 -1.424863 H 1.663375 0.354734 -0.925995 H 3.274342 -0.217191 -1.685406 H 3.202592 1.273257 -0.800153 Methanol-30water-NPT-pos-1_06771 FINAL SINGLE POINT ENERGY -115.608078426902 Magnitude (Debye) : 1.86598 O 2.174679 1.363746 -2.646404 H 2.967104 1.490199 -3.156058 C 2.596557 0.648135 -1.430594 H 1.679762 0.345380 -0.939807 H 3.256398 -0.225682 -1.678649 H 3.198441 1.269545 -0.807666 Methanol-30water-NPT-pos-1_06772 FINAL SINGLE POINT ENERGY -115.608907850333 Magnitude (Debye) : 1.85710 O 2.177987 1.370917 -2.647414 H 2.979439 1.517297 -3.165238 C 2.596728 0.650878 -1.437653 H 1.697286 0.334615 -0.953096 H 3.230891 -0.229026 -1.672345 H 3.195603 1.272237 -0.810103 Methanol-30water-NPT-pos-1_06773 FINAL SINGLE POINT ENERGY -115.608968075301 Magnitude (Debye) : 1.84202 O 2.181664 1.377641 -2.647929 H 2.992934 1.546428 -3.175467 C 2.597084 0.653441 -1.446025 H 1.711154 0.322355 -0.963551 H 3.201157 -0.228975 -1.668051 H 3.194107 1.280749 -0.807609 Methanol-30water-NPT-pos-1_06774 FINAL SINGLE POINT ENERGY -115.608409604509 Magnitude (Debye) : 1.81847 O 2.185992 1.384010 -2.648248 H 3.002036 1.575904 -3.182558 C 2.597715 0.656225 -1.455465 H 1.717936 0.309053 -0.969693 H 3.171616 -0.228636 -1.667477 H 3.192579 1.292725 -0.801967 Methanol-30water-NPT-pos-1_06775 FINAL SINGLE POINT ENERGY -115.607982676283 Magnitude (Debye) : 1.78611 O 2.191105 1.390121 -2.648597 H 3.003392 1.604208 -3.183741 C 2.598539 0.659629 -1.465539 H 1.716970 0.296107 -0.971635 H 3.146730 -0.231422 -1.672108 H 3.189114 1.304969 -0.795751 Methanol-30water-NPT-pos-1_06776 FINAL SINGLE POINT ENERGY -115.608206290803 Magnitude (Debye) : 1.74671 O 2.196936 1.396046 -2.649091 H 2.996712 1.630451 -3.178263 C 2.599342 0.663833 -1.475737 H 1.710335 0.285722 -0.971085 H 3.129625 -0.239313 -1.682716 H 3.182221 1.314509 -0.791358 Methanol-30water-NPT-pos-1_06777 FINAL SINGLE POINT ENERGY -115.608681153915 Magnitude (Debye) : 1.70382 O 2.203219 1.401813 -2.649732 H 2.984823 1.654718 -3.167479 C 2.599912 0.668670 -1.485616 H 1.701523 0.280230 -0.970589 H 3.121155 -0.251414 -1.699035 H 3.171388 1.319336 -0.790337 Methanol-30water-NPT-pos-1_06778 FINAL SINGLE POINT ENERGY -115.608754891166 Magnitude (Debye) : 1.66256 O 2.209530 1.407402 -2.650433 H 2.973100 1.678194 -3.154510 C 2.600128 0.673682 -1.494897 H 1.693894 0.281339 -0.972608 H 3.120109 -0.264127 -1.719827 H 3.157279 1.318763 -0.793059 Methanol-30water-NPT-pos-1_06779 FINAL SINGLE POINT ENERGY -115.608502958355 Magnitude (Debye) : 1.62885 O 2.215399 1.412762 -2.651093 H 2.967731 1.702777 -3.143088 C 2.599958 0.678284 -1.503497 H 1.689666 0.289692 -0.978871 H 3.124246 -0.272809 -1.743288 H 3.141659 1.313487 -0.798632 Methanol-30water-NPT-pos-1_06780 FINAL SINGLE POINT ENERGY -115.608577684678 Magnitude (Debye) : 1.60742 O 2.220507 1.417882 -2.651715 H 2.972607 1.729892 -3.135454 C 2.599433 0.681941 -1.511501 H 1.689453 0.304740 -0.990058 H 3.131295 -0.273551 -1.767513 H 3.127086 1.305354 -0.805088 Methanol-30water-NPT-pos-1_06781 FINAL SINGLE POINT ENERGY -115.608923685998 Magnitude (Debye) : 1.59971 O 2.224842 1.422869 -2.652496 H 2.986816 1.759189 -3.130737 C 2.598633 0.684298 -1.519109 H 1.692165 0.324829 -1.005700 H 3.139542 -0.264252 -1.790841 H 3.116348 1.296776 -0.809945 Methanol-30water-NPT-pos-1_06782 FINAL SINGLE POINT ENERGY -115.609012920298 Magnitude (Debye) : 1.60342 O 2.228656 1.427945 -2.653770 H 3.005404 1.788470 -3.125643 C 2.597721 0.685266 -1.526537 H 1.695218 0.347440 -1.024263 H 3.148089 -0.245015 -1.812089 H 3.111630 1.289822 -0.811187 Methanol-30water-NPT-pos-1_06783 FINAL SINGLE POINT ENERGY -115.608846088880 Magnitude (Debye) : 1.61423 O 2.232275 1.433377 -2.655865 H 3.022504 1.814916 -3.116657 C 2.596938 0.685066 -1.533908 H 1.695211 0.369646 -1.043522 H 3.156961 -0.218139 -1.830706 H 3.113707 1.285346 -0.808272 Methanol-30water-NPT-pos-1_06784 FINAL SINGLE POINT ENERGY -115.608759996063 Magnitude (Debye) : 1.62796 O 2.235947 1.439385 -2.658993 H 3.033912 1.836388 -3.101685 C 2.596527 0.684183 -1.541170 H 1.689225 0.388741 -1.061276 H 3.167086 -0.187794 -1.846825 H 3.121644 1.282716 -0.802470 Methanol-30water-NPT-pos-1_06785 FINAL SINGLE POINT ENERGY -115.608909269454 Magnitude (Debye) : 1.64210 O 2.239765 1.446090 -2.663211 H 3.038246 1.852184 -3.080580 C 2.596590 0.683214 -1.548097 H 1.676377 0.402855 -1.076231 H 3.180000 -0.159188 -1.861145 H 3.133201 1.280345 -0.796264 Methanol-30water-NPT-pos-1_06786 FINAL SINGLE POINT ENERGY -115.609078303702 Magnitude (Debye) : 1.65669 O 2.243651 1.453483 -2.668425 H 3.037217 1.863352 -3.055021 C 2.597029 0.682677 -1.554371 H 1.658615 0.411181 -1.088458 H 3.197077 -0.137090 -1.874516 H 3.145648 1.276560 -0.792287 Methanol-30water-NPT-pos-1_06787 FINAL SINGLE POINT ENERGY -115.608889908983 Magnitude (Debye) : 1.67416 O 2.247369 1.461423 -2.674422 H 3.035293 1.872598 -3.028038 C 2.597632 0.682837 -1.559733 H 1.640026 0.413737 -1.099084 H 3.218421 -0.124094 -1.887337 H 3.156519 1.270281 -0.792456 Methanol-30water-NPT-pos-1_06788 FINAL SINGLE POINT ENERGY -115.608418457533 Magnitude (Debye) : 1.69773 O 2.250621 1.469682 -2.680939 H 3.038216 1.883499 -3.002975 C 2.598238 0.683648 -1.564117 H 1.625212 0.410951 -1.109543 H 3.242183 -0.119760 -1.899165 H 3.164111 1.261345 -0.797510 Methanol-30water-NPT-pos-1_06789 FINAL SINGLE POINT ENERGY -115.608110965248 Magnitude (Debye) : 1.72893 O 2.253224 1.478052 -2.687763 H 3.049906 1.898773 -2.981971 C 2.598804 0.684830 -1.567678 H 1.617818 0.403361 -1.120945 H 3.264983 -0.121316 -1.908919 H 3.167730 1.250561 -0.806879 Methanol-30water-NPT-pos-1_06790 FINAL SINGLE POINT ENERGY -115.607922049575 Magnitude (Debye) : 1.76602 O 2.255292 1.486457 -2.694788 H 3.069504 1.918561 -2.964995 C 2.599370 0.686012 -1.570755 H 1.619713 0.391453 -1.133757 H 3.283135 -0.125212 -1.915461 H 3.167725 1.239583 -0.818770 Methanol-30water-NPT-pos-1_06791 FINAL SINGLE POINT ENERGY -115.607512110416 Magnitude (Debye) : 1.80473 O 2.257210 1.494956 -2.701988 H 3.091687 1.940501 -2.950458 C 2.600011 0.686858 -1.573794 H 1.630696 0.375571 -1.147721 H 3.293793 -0.128425 -1.918116 H 3.165297 1.230612 -0.830524 Methanol-30water-NPT-pos-1_06792 FINAL SINGLE POINT ENERGY -115.607140574239 Magnitude (Debye) : 1.84030 O 2.259432 1.503649 -2.709330 H 3.109918 1.961409 -2.936642 C 2.600825 0.687160 -1.577258 H 1.648573 0.355859 -1.161914 H 3.295600 -0.129114 -1.916916 H 3.161995 1.225843 -0.839311 Methanol-30water-NPT-pos-1_06793 FINAL SINGLE POINT ENERGY -115.607388832596 Magnitude (Debye) : 1.86916 O 2.262290 1.512582 -2.716736 H 3.119409 1.978879 -2.922585 C 2.601940 0.686907 -1.581515 H 1.669609 0.332297 -1.174947 H 3.288951 -0.126838 -1.912642 H 3.158934 1.226741 -0.843121 Methanol-30water-NPT-pos-1_06794 FINAL SINGLE POINT ENERGY -115.608251805133 Magnitude (Debye) : 1.88924 O 2.265908 1.521700 -2.724066 H 3.118514 1.992097 -2.908248 C 2.603490 0.686313 -1.586737 H 1.689531 0.304926 -1.185369 H 3.276008 -0.122580 -1.906769 H 3.156129 1.233406 -0.841607 Methanol-30water-NPT-pos-1_06795 FINAL SINGLE POINT ENERGY -115.608951525542 Magnitude (Debye) : 1.90014 O 2.270182 1.530834 -2.731144 H 3.109065 2.002105 -2.894360 C 2.605520 0.685775 -1.592852 H 1.704990 0.274308 -1.192259 H 3.260449 -0.118556 -1.901293 H 3.152410 1.244476 -0.836209 Methanol-30water-NPT-pos-1_06796 FINAL SINGLE POINT ENERGY -115.608687496856 Magnitude (Debye) : 1.90307 O 2.274797 1.539707 -2.737783 H 3.096041 2.011725 -2.882133 C 2.607896 0.685731 -1.599587 H 1.714802 0.242006 -1.195743 H 3.246743 -0.117597 -1.898366 H 3.146015 1.257636 -0.829465 Methanol-30water-NPT-pos-1_06797 FINAL SINGLE POINT ENERGY -115.607714911557 Magnitude (Debye) : 1.90032 O 2.279332 1.547983 -2.743813 H 3.086073 2.024809 -2.872814 C 2.610340 0.686490 -1.606589 H 1.720088 0.210643 -1.197060 H 3.238843 -0.121863 -1.899692 H 3.135403 1.270390 -0.824024 Methanol-30water-NPT-pos-1_06798 FINAL SINGLE POINT ENERGY -115.606994363062 Magnitude (Debye) : 1.89416 O 2.283458 1.555387 -2.749124 H 3.084249 2.044406 -2.867074 C 2.612571 0.688089 -1.613578 H 1.723274 0.183346 -1.198131 H 3.238765 -0.131325 -1.905900 H 3.119836 1.280720 -0.821849 Methanol-30water-NPT-pos-1_06799 FINAL SINGLE POINT ENERGY -115.606625652373 Magnitude (Debye) : 1.88620 O 2.287142 1.561834 -2.753679 H 3.090762 2.070624 -2.864581 C 2.614437 0.690280 -1.620441 H 1.726797 0.162941 -1.200936 H 3.246059 -0.143228 -1.916354 H 3.099621 1.287485 -0.823753 Methanol-30water-NPT-pos-1_06800 FINAL SINGLE POINT ENERGY -115.605961816161 Magnitude (Debye) : 1.87705 O 2.290657 1.567455 -2.757509 H 3.100886 2.100315 -2.864200 C 2.615920 0.692642 -1.627250 H 1.732207 0.151292 -1.207049 H 3.258545 -0.153124 -1.929532 H 3.076073 1.290602 -0.829233 Methanol-30water-NPT-pos-1_06801 FINAL SINGLE POINT ENERGY -115.605071645406 Magnitude (Debye) : 1.86634 O 2.294368 1.572486 -2.760672 H 3.108288 2.128952 -2.864613 C 2.617089 0.694753 -1.634220 H 1.739754 0.148958 -1.217381 H 3.273568 -0.156607 -1.943661 H 3.051298 1.291004 -0.836556 Methanol-30water-NPT-pos-1_06802 FINAL SINGLE POINT ENERGY -115.604783116901 Magnitude (Debye) : 1.85328 O 2.298538 1.577139 -2.763232 H 3.108225 2.152744 -2.864798 C 2.618060 0.696327 -1.641642 H 1.748293 0.155086 -1.232095 H 3.288934 -0.150614 -1.957204 H 3.027760 1.290337 -0.843199 Methanol-30water-NPT-pos-1_06803 FINAL SINGLE POINT ENERGY -115.605651032474 Magnitude (Debye) : 1.83728 O 2.303243 1.581536 -2.765251 H 3.098956 2.169811 -2.864204 C 2.618992 0.697295 -1.649787 H 1.755445 0.167542 -1.250626 H 3.303371 -0.134021 -1.969120 H 3.007686 1.290325 -0.846689 Methanol-30water-NPT-pos-1_06804 FINAL SINGLE POINT ENERGY -115.607314466866 Magnitude (Debye) : 1.81808 O 2.308358 1.585682 -2.766784 H 3.081979 2.180631 -2.862775 C 2.620082 0.697848 -1.658799 H 1.758121 0.183311 -1.271869 H 3.316705 -0.107753 -1.978979 H 2.992449 1.291973 -0.845643 Methanol-30water-NPT-pos-1_06805 FINAL SINGLE POINT ENERGY -115.608751566828 Magnitude (Debye) : 1.79582 O 2.313583 1.589464 -2.767889 H 3.061706 2.188054 -2.860895 C 2.621503 0.698410 -1.668614 H 1.753557 0.199255 -1.294601 H 3.329896 -0.074631 -1.986981 H 2.982240 1.295063 -0.840435 Methanol-30water-NPT-pos-1_06806 FINAL SINGLE POINT ENERGY -115.609340691047 Magnitude (Debye) : 1.77117 O 2.318519 1.592694 -2.768630 H 3.044290 2.196610 -2.859229 C 2.623296 0.699514 -1.678946 H 1.740718 0.213028 -1.318040 H 3.344864 -0.038890 -1.993862 H 2.976218 1.298294 -0.832990 Methanol-30water-NPT-pos-1_06807 FINAL SINGLE POINT ENERGY -115.609397925876 Magnitude (Debye) : 1.74597 O 2.322830 1.595228 -2.769095 H 3.035024 2.210486 -2.858367 C 2.625304 0.701627 -1.689356 H 1.721250 0.223643 -1.342187 H 3.363861 -0.005202 -2.000578 H 2.972971 1.299949 -0.825890 Methanol-30water-NPT-pos-1_06808 FINAL SINGLE POINT ENERGY -115.609278159494 Magnitude (Debye) : 1.72313 O 2.326433 1.597132 -2.769410 H 3.035236 2.230735 -2.858388 C 2.627252 0.704998 -1.699400 H 1.699171 0.231280 -1.367646 H 3.388265 0.022760 -2.007772 H 2.971009 1.298601 -0.821410 Methanol-30water-NPT-pos-1_06809 FINAL SINGLE POINT ENERGY -115.608647292163 Magnitude (Debye) : 1.70495 O 2.329535 1.598732 -2.769735 H 3.041616 2.254320 -2.858762 C 2.628934 0.709586 -1.708764 H 1.679452 0.236592 -1.395065 H 3.417352 0.043507 -2.015307 H 2.969114 1.293556 -0.820863 Methanol-30water-NPT-pos-1_06810 FINAL SINGLE POINT ENERGY -115.607427103732 Magnitude (Debye) : 1.69120 O 2.332473 1.600483 -2.770234 H 3.048762 2.276110 -2.858722 C 2.630336 0.715098 -1.717332 H 1.666479 0.240067 -1.424675 H 3.448082 0.057808 -2.022265 H 2.966520 1.285022 -0.824327 Methanol-30water-NPT-pos-1_06811 FINAL SINGLE POINT ENERGY -115.606318832979 Magnitude (Debye) : 1.67940 O 2.335533 1.602796 -2.771051 H 3.052147 2.291617 -2.857685 C 2.631628 0.721105 -1.725165 H 1.663042 0.241680 -1.456099 H 3.476187 0.067682 -2.027440 H 2.962958 1.274069 -0.830641 Methanol-30water-NPT-pos-1_06812 FINAL SINGLE POINT ENERGY -115.606093499792 Magnitude (Debye) : 1.66696 O 2.338853 1.605934 -2.772295 H 3.049627 2.298588 -2.855455 C 2.633071 0.727170 -1.732433 H 1.669882 0.240794 -1.488408 H 3.497693 0.075248 -2.029897 H 2.958579 1.262412 -0.837663 Methanol-30water-NPT-pos-1_06813 FINAL SINGLE POINT ENERGY -115.606821524588 Magnitude (Debye) : 1.65299 O 2.342403 1.609983 -2.774037 H 3.041822 2.297530 -2.852256 C 2.634952 0.732936 -1.739343 H 1.685660 0.236192 -1.520281 H 3.509987 0.082038 -2.029283 H 2.953759 1.252024 -0.842813 Methanol-30water-NPT-pos-1_06814 FINAL SINGLE POINT ENERGY -115.607887046706 Magnitude (Debye) : 1.63909 O 2.345997 1.614848 -2.776319 H 3.031973 2.291662 -2.848676 C 2.637549 0.738191 -1.746060 H 1.707289 0.226238 -1.550236 H 3.512331 0.088765 -2.025891 H 2.948790 1.244604 -0.843912 Methanol-30water-NPT-pos-1_06815 FINAL SINGLE POINT ENERGY -115.608771396110 Magnitude (Debye) : 1.62882 O 2.349342 1.620295 -2.779153 H 3.025175 2.286168 -2.845525 C 2.641078 0.742889 -1.752631 H 1.730792 0.209307 -1.576902 H 3.506004 0.095289 -2.020604 H 2.943581 1.241052 -0.840042 Methanol-30water-NPT-pos-1_06816 FINAL SINGLE POINT ENERGY -115.609526009495 Magnitude (Debye) : 1.62587 O 2.352158 1.626064 -2.782532 H 3.026387 2.286134 -2.843550 C 2.645599 0.747124 -1.758948 H 1.752694 0.184539 -1.599320 H 3.494202 0.100677 -2.014759 H 2.937541 1.241224 -0.831978 Methanol-30water-NPT-pos-1_06817 FINAL SINGLE POINT ENERGY -115.610094775971 Magnitude (Debye) : 1.63195 O 2.354348 1.632042 -2.786434 H 3.037508 2.293575 -2.843102 C 2.650929 0.751038 -1.764767 H 1.771403 0.152686 -1.617152 H 3.481552 0.103427 -2.009924 H 2.929754 1.244097 -0.821887 Methanol-30water-NPT-pos-1_06818 FINAL SINGLE POINT ENERGY -115.609898240453 Magnitude (Debye) : 1.64556 O 2.356088 1.638334 -2.790821 H 3.055959 2.306057 -2.844039 C 2.656661 0.754714 -1.769806 H 1.787596 0.116424 -1.630675 H 3.473024 0.102055 -2.007548 H 2.919344 1.248211 -0.812505 Methanol-30water-NPT-pos-1_06819 FINAL SINGLE POINT ENERGY -115.608867131859 Magnitude (Debye) : 1.66257 O 2.357716 1.645158 -2.795626 H 3.076406 2.318513 -2.845966 C 2.662338 0.758095 -1.773863 H 1.803336 0.079751 -1.640578 H 3.472308 0.096106 -2.008504 H 2.905816 1.252149 -0.806274 Methanol-30water-NPT-pos-1_06820 FINAL SINGLE POINT ENERGY -115.607735514515 Magnitude (Debye) : 1.67821 O 2.359562 1.652671 -2.800743 H 3.093668 2.326169 -2.848540 C 2.667653 0.760960 -1.776898 H 1.820746 0.046849 -1.647717 H 3.480495 0.087028 -2.012767 H 2.889241 1.254892 -0.804712 Methanol-30water-NPT-pos-1_06821 FINAL SINGLE POINT ENERGY -115.607221510978 Magnitude (Debye) : 1.68973 O 2.361821 1.660869 -2.806036 H 3.104597 2.326328 -2.851607 C 2.672527 0.762978 -1.779053 H 1.841051 0.021061 -1.652961 H 3.496027 0.078089 -2.019458 H 2.870265 1.256027 -0.808085 Methanol-30water-NPT-pos-1_06822 FINAL SINGLE POINT ENERGY -115.607390998544 Magnitude (Debye) : 1.69800 O 2.364521 1.669580 -2.811350 H 3.108775 2.318934 -2.855229 C 2.677055 0.763824 -1.780623 H 1.864196 0.004285 -1.657119 H 3.515876 0.073305 -2.027231 H 2.849992 1.255824 -0.815343 Methanol-30water-NPT-pos-1_06823 FINAL SINGLE POINT ENERGY -115.607721430265 Magnitude (Debye) : 1.70731 O 2.367514 1.678486 -2.816534 H 3.108599 2.306474 -2.859669 C 2.681431 0.763299 -1.781992 H 1.888802 -0.003310 -1.660901 H 3.536906 0.076190 -2.034700 H 2.829787 1.255160 -0.824350 Methanol-30water-NPT-pos-1_06824 FINAL SINGLE POINT ENERGY -115.607781941905 Magnitude (Debye) : 1.72288 O 2.370515 1.687171 -2.821456 H 3.108765 2.293337 -2.865333 C 2.685891 0.761416 -1.783565 H 1.912323 -0.003323 -1.664883 H 3.556768 0.088953 -2.040745 H 2.811015 1.255245 -0.832477 Methanol-30water-NPT-pos-1_06825 FINAL SINGLE POINT ENERGY -115.607826375817 Magnitude (Debye) : 1.74738 O 2.373200 1.695226 -2.826005 H 3.114599 2.284204 -2.872666 C 2.690679 0.758441 -1.785680 H 1.931438 0.001169 -1.669487 H 3.574289 0.112186 -2.044658 H 2.794789 1.257143 -0.837516 Methanol-30water-NPT-pos-1_06826 FINAL SINGLE POINT ENERGY -115.608298804900 Magnitude (Debye) : 1.77910 O 2.375390 1.702396 -2.830103 H 3.129094 2.281570 -2.881951 C 2.695975 0.754867 -1.788518 H 1.942875 0.006412 -1.675005 H 3.589614 0.144842 -2.046209 H 2.781780 1.261256 -0.838566 Methanol-30water-NPT-pos-1_06827 FINAL SINGLE POINT ENERGY -115.608803957253 Magnitude (Debye) : 1.81301 O 2.377185 1.708674 -2.833703 H 3.150664 2.284189 -2.893115 C 2.701791 0.751308 -1.792068 H 1.944689 0.009332 -1.681711 H 3.604185 0.184400 -2.045658 H 2.772178 1.267066 -0.836385 Methanol-30water-NPT-pos-1_06828 FINAL SINGLE POINT ENERGY -115.608576041307 Magnitude (Debye) : 1.84302 O 2.378903 1.714229 -2.836782 H 3.174091 2.288146 -2.905721 C 2.707885 0.748340 -1.796150 H 1.937458 0.008825 -1.689988 H 3.620443 0.227298 -2.043665 H 2.765771 1.273309 -0.832945 Methanol-30water-NPT-pos-1_06829 FINAL SINGLE POINT ENERGY -115.607661997409 Magnitude (Debye) : 1.86401 O 2.380888 1.719256 -2.839334 H 3.193546 2.289342 -2.919157 C 2.713792 0.746373 -1.800514 H 1.924444 0.005995 -1.700327 H 3.640985 0.269738 -2.041032 H 2.762082 1.278465 -0.830545 Methanol-30water-NPT-pos-1_06830 FINAL SINGLE POINT ENERGY -115.606816433003 Magnitude (Debye) : 1.87324 O 2.383360 1.723864 -2.841352 H 3.205001 2.285226 -2.932867 C 2.719030 0.745598 -1.804944 H 1.910462 0.003168 -1.713176 H 3.667135 0.308697 -2.038307 H 2.760504 1.281255 -0.830981 Methanol-30water-NPT-pos-1_06831 FINAL SINGLE POINT ENERGY -115.606567603287 Magnitude (Debye) : 1.87070 O 2.386354 1.728051 -2.842824 H 3.207278 2.275397 -2.946529 C 2.723321 0.746020 -1.809342 H 1.900266 0.002566 -1.728778 H 3.697690 0.342554 -2.035490 H 2.760392 1.280982 -0.835044 Methanol-30water-NPT-pos-1_06832 FINAL SINGLE POINT ENERGY -115.606683877599 Magnitude (Debye) : 1.85869 O 2.389710 1.731711 -2.843737 H 3.202281 2.261564 -2.960204 C 2.726699 0.747530 -1.813740 H 1.897336 0.005425 -1.747094 H 3.728970 0.370938 -2.032120 H 2.761127 1.277671 -0.842351 Methanol-30water-NPT-pos-1_06833 FINAL SINGLE POINT ENERGY -115.606664197696 Magnitude (Debye) : 1.84106 O 2.393110 1.734665 -2.844080 H 3.194626 2.247128 -2.974414 C 2.729443 0.749998 -1.818272 H 1.903261 0.011620 -1.767826 H 3.756239 0.394050 -2.027649 H 2.762148 1.272035 -0.851438 Methanol-30water-NPT-pos-1_06834 FINAL SINGLE POINT ENERGY -115.606549678925 Magnitude (Debye) : 1.82220 O 2.396164 1.736732 -2.843855 H 3.190187 2.236094 -2.990050 C 2.731962 0.753342 -1.823113 H 1.917566 0.019627 -1.790483 H 3.775394 0.412114 -2.021803 H 2.762944 1.265274 -0.860095 Methanol-30water-NPT-pos-1_06835 FINAL SINGLE POINT ENERGY -115.606838938813 Magnitude (Debye) : 1.80555 O 2.398598 1.737834 -2.843100 H 3.193189 2.231203 -3.007909 C 2.734686 0.757572 -1.828415 H 1.937909 0.026715 -1.814459 H 3.784104 0.425143 -2.014738 H 2.763038 1.258717 -0.865965 Methanol-30water-NPT-pos-1_06836 FINAL SINGLE POINT ENERGY -115.607502050711 Magnitude (Debye) : 1.79260 O 2.400418 1.738094 -2.841918 H 3.203397 2.232273 -3.027992 C 2.737964 0.762777 -1.834235 H 1.960729 0.029505 -1.839120 H 3.782318 0.432935 -2.007021 H 2.761948 1.253361 -0.867321 Methanol-30water-NPT-pos-1_06837 FINAL SINGLE POINT ENERGY -115.608032332639 Magnitude (Debye) : 1.78244 O 2.401894 1.737811 -2.840476 H 3.216281 2.236435 -3.049236 C 2.741949 0.769074 -1.840479 H 1.982488 0.025076 -1.863850 H 3.772342 0.435127 -1.999534 H 2.759174 1.249507 -0.863745 Methanol-30water-NPT-pos-1_06838 FINAL SINGLE POINT ENERGY -115.608257783376 Magnitude (Debye) : 1.77222 O 2.403375 1.737331 -2.838975 H 3.225965 2.240013 -3.069977 C 2.746493 0.776490 -1.846909 H 2.001137 0.012356 -1.888018 H 3.758504 0.431281 -1.993306 H 2.754250 1.246682 -0.856322 Methanol-30water-NPT-pos-1_06839 FINAL SINGLE POINT ENERGY -115.608371675480 Magnitude (Debye) : 1.75815 O 2.405109 1.736938 -2.837596 H 3.228090 2.240246 -3.088701 C 2.751170 0.784863 -1.853198 H 2.016831 -0.007057 -1.910890 H 3.746107 0.421073 -1.989287 H 2.746850 1.243902 -0.847246 Methanol-30water-NPT-pos-1_06840 FINAL SINGLE POINT ENERGY -115.608616182502 Magnitude (Debye) : 1.73674 O 2.407165 1.736805 -2.836468 H 3.221186 2.236075 -3.104573 C 2.755465 0.793817 -1.859022 H 2.031305 -0.029407 -1.931618 H 3.739564 0.404733 -1.988067 H 2.736904 1.240092 -0.839088 Methanol-30water-NPT-pos-1_06841 FINAL SINGLE POINT ENERGY -115.608821070624 Magnitude (Debye) : 1.70615 O 2.409413 1.736982 -2.835658 H 3.206982 2.228309 -3.117752 C 2.759046 0.802795 -1.864126 H 2.046553 -0.050206 -1.949358 H 3.740483 0.383647 -1.989662 H 2.724655 1.234452 -0.834071 Methanol-30water-NPT-pos-1_06842 FINAL SINGLE POINT ENERGY -115.608435544554 Magnitude (Debye) : 1.66805 O 2.411557 1.737415 -2.835169 H 3.190027 2.219415 -3.129477 C 2.761901 0.811137 -1.868359 H 2.063806 -0.065609 -1.963452 H 3.747169 0.360593 -1.993529 H 2.710647 1.226690 -0.833541 Methanol-30water-NPT-pos-1_06843 FINAL SINGLE POINT ENERGY -115.607448224280 Magnitude (Debye) : 1.62864 O 2.413214 1.737996 -2.834963 H 3.176348 2.212734 -3.141778 C 2.764273 0.818197 -1.871684 H 2.083100 -0.073258 -1.973561 H 3.755981 0.339241 -1.998793 H 2.695631 1.217101 -0.837656 Methanol-30water-NPT-pos-1_06844 FINAL SINGLE POINT ENERGY -115.606511226016 Magnitude (Debye) : 1.59676 O 2.414088 1.738655 -2.835016 H 3.170776 2.210855 -3.156505 C 2.766516 0.823457 -1.874166 H 2.103264 -0.072656 -1.979737 H 3.763261 0.323223 -2.004519 H 2.680445 1.206538 -0.845301 Methanol-30water-NPT-pos-1_06845 FINAL SINGLE POINT ENERGY -115.605935495023 Magnitude (Debye) : 1.57967 O 2.414136 1.739459 -2.835390 H 3.174133 2.213875 -3.174010 C 2.768976 0.826620 -1.875951 H 2.122096 -0.065221 -1.982425 H 3.766610 0.315327 -2.009898 H 2.665902 1.196262 -0.854292 Methanol-30water-NPT-pos-1_06846 FINAL SINGLE POINT ENERGY -115.605424416836 Magnitude (Debye) : 1.57999 O 2.413580 1.740613 -2.836234 H 3.182915 2.219197 -3.192715 C 2.771912 0.827654 -1.877220 H 2.136703 -0.054019 -1.982396 H 3.765357 0.317053 -2.014335 H 2.652713 1.187697 -0.861943 Methanol-30water-NPT-pos-1_06847 FINAL SINGLE POINT ENERGY -115.605034245127 Magnitude (Debye) : 1.59537 O 2.412751 1.742350 -2.837717 H 3.191789 2.223143 -3.210043 C 2.775434 0.826771 -1.878121 H 2.144103 -0.043010 -1.980588 H 3.760592 0.328435 -2.017513 H 2.641482 1.182075 -0.865961 Methanol-30water-NPT-pos-1_06848 FINAL SINGLE POINT ENERGY -115.605290961309 Magnitude (Debye) : 1.62002 O 2.411922 1.744823 -2.839946 H 3.196371 2.222734 -3.223716 C 2.779439 0.824350 -1.878714 H 2.142173 -0.035726 -1.977877 H 3.754999 0.348049 -2.019429 H 2.632749 1.180099 -0.865357 Methanol-30water-NPT-pos-1_06849 FINAL SINGLE POINT ENERGY -115.606345715559 Magnitude (Debye) : 1.64693 O 2.411222 1.748049 -2.842921 H 3.194708 2.216604 -3.232586 C 2.783556 0.820816 -1.878958 H 2.130691 -0.033794 -1.974830 H 3.752410 0.373248 -2.020388 H 2.627021 1.181755 -0.860858 Methanol-30water-NPT-pos-1_06850 FINAL SINGLE POINT ENERGY -115.607655238827 Magnitude (Debye) : 1.67053 O 2.410610 1.751906 -2.846518 H 3.187680 2.205218 -3.236966 C 2.787195 0.816520 -1.878747 H 2.111828 -0.036306 -1.971614 H 3.756790 0.400780 -2.020891 H 2.624746 1.186390 -0.854567 Methanol-30water-NPT-pos-1_06851 FINAL SINGLE POINT ENERGY -115.608518792213 Magnitude (Debye) : 1.68886 O 2.409891 1.756150 -2.850502 H 3.178799 2.190683 -3.238627 C 2.789753 0.811686 -1.877986 H 2.089580 -0.040548 -1.968102 H 3.770476 0.427781 -2.021364 H 2.626235 1.192990 -0.849102 Methanol-30water-NPT-pos-1_06852 FINAL SINGLE POINT ENERGY -115.608661524456 Magnitude (Debye) : 1.70376 O 2.408775 1.760463 -2.854573 H 3.173231 2.176072 -3.240351 C 2.790867 0.806431 -1.876658 H 2.068496 -0.043464 -1.964073 H 3.792500 0.452581 -2.021892 H 2.631575 1.200510 -0.846710 Methanol-30water-NPT-pos-1_06853 FINAL SINGLE POINT ENERGY -115.608380801073 Magnitude (Debye) : 1.71913 O 2.407022 1.764553 -2.858448 H 3.175553 2.164062 -3.244761 C 2.790546 0.800835 -1.874862 H 2.052442 -0.042858 -1.959377 H 3.818466 0.474683 -2.022163 H 2.640575 1.208132 -0.848656 Methanol-30water-NPT-pos-1_06854 FINAL SINGLE POINT ENERGY -115.607932669702 Magnitude (Debye) : 1.73869 O 2.404609 1.768253 -2.861970 H 3.186864 2.155404 -3.252793 C 2.789088 0.795021 -1.872795 H 2.043824 -0.037986 -1.954001 H 3.842295 0.494057 -2.021702 H 2.652747 1.215423 -0.854958 Methanol-30water-NPT-pos-1_06855 FINAL SINGLE POINT ENERGY -115.607165853792 Magnitude (Debye) : 1.76469 O 2.401789 1.771534 -2.865129 H 3.203758 2.148625 -3.263127 C 2.786918 0.789213 -1.870709 H 2.043230 -0.029707 -1.948085 H 3.858438 0.510491 -2.020163 H 2.667334 1.222388 -0.864419 Methanol-30water-NPT-pos-1_06856 FINAL SINGLE POINT ENERGY -115.606092385696 Magnitude (Debye) : 1.79737 O 2.398955 1.774434 -2.868001 H 3.220350 2.141284 -3.273199 C 2.784461 0.783741 -1.868865 H 2.049381 -0.020382 -1.941893 H 3.863358 0.523382 -2.017519 H 2.683384 1.229409 -0.874945 Methanol-30water-NPT-pos-1_06857 FINAL SINGLE POINT ENERGY -115.605221927303 Magnitude (Debye) : 1.83457 O 2.396462 1.776969 -2.870663 H 3.231253 2.131450 -3.280672 C 2.782068 0.779028 -1.867486 H 2.059415 -0.013493 -1.935755 H 3.856205 0.531811 -2.014137 H 2.699855 1.237044 -0.884142 Methanol-30water-NPT-pos-1_06858 FINAL SINGLE POINT ENERGY -115.605065931745 Magnitude (Debye) : 1.87177 O 2.394514 1.779099 -2.873140 H 3.233484 2.118424 -3.284346 C 2.779935 0.775533 -1.866708 H 2.069693 -0.012747 -1.929965 H 3.838998 0.534692 -2.010786 H 2.715726 1.245702 -0.890076 Methanol-30water-NPT-pos-1_06859 FINAL SINGLE POINT ENERGY -115.605581771357 Magnitude (Debye) : 1.90307 O 2.393122 1.780721 -2.875377 H 3.227189 2.102825 -3.284504 C 2.777998 0.773649 -1.866545 H 2.077169 -0.020603 -1.924625 H 3.816421 0.530889 -2.008567 H 2.730065 1.255309 -0.891931 Methanol-30water-NPT-pos-1_06860 FINAL SINGLE POINT ENERGY -115.606188426760 Magnitude (Debye) : 1.92317 O 2.392096 1.781675 -2.877236 H 3.215631 2.086381 -3.282916 C 2.775889 0.773583 -1.866892 H 2.080712 -0.036850 -1.919554 H 3.794867 0.519365 -2.008740 H 2.742090 1.265161 -0.890223 Methanol-30water-NPT-pos-1_06861 FINAL SINGLE POINT ENERGY -115.606597224315 Magnitude (Debye) : 1.92905 O 2.391108 1.781773 -2.878514 H 3.204336 2.071463 -3.282465 C 2.773091 0.775297 -1.867584 H 2.081343 -0.058370 -1.914368 H 3.780249 0.499526 -2.012368 H 2.751240 1.274082 -0.886485 Methanol-30water-NPT-pos-1_06862 FINAL SINGLE POINT ENERGY -115.607088272892 Magnitude (Debye) : 1.92045 O 2.389829 1.780858 -2.879024 H 3.198842 2.060209 -3.286054 C 2.769259 0.778522 -1.868472 H 2.081235 -0.080363 -1.908670 H 3.775075 0.471842 -2.019860 H 2.757256 1.280776 -0.882636 Methanol-30water-NPT-pos-1_06863 FINAL SINGLE POINT ENERGY -115.607578344318 Magnitude (Debye) : 1.89950 O 2.388129 1.778869 -2.878690 H 3.201471 2.053444 -3.294973 C 2.764439 0.782816 -1.869478 H 2.082393 -0.098045 -1.902220 H 3.777033 0.438346 -2.030706 H 2.760207 1.284209 -0.880326 Methanol-30water-NPT-pos-1_06864 FINAL SINGLE POINT ENERGY -115.607392842059 Magnitude (Debye) : 1.86993 O 2.386166 1.775865 -2.877600 H 3.209725 2.050258 -3.307961 C 2.759004 0.787656 -1.870612 H 2.085818 -0.107870 -1.895000 H 3.780614 0.402414 -2.043655 H 2.760458 1.283881 -0.880469 Methanol-30water-NPT-pos-1_06865 FINAL SINGLE POINT ENERGY -115.606435531320 Magnitude (Debye) : 1.83622 O 2.384273 1.771985 -2.875955 H 3.218087 2.048715 -3.321986 C 2.753428 0.792538 -1.871938 H 2.091195 -0.108116 -1.887189 H 3.780073 0.367895 -2.057190 H 2.758592 1.279950 -0.883013 Methanol-30water-NPT-pos-1_06866 FINAL SINGLE POINT ENERGY -115.605522551426 Magnitude (Debye) : 1.80281 O 2.382757 1.767389 -2.873989 H 3.221230 2.046943 -3.333849 C 2.748146 0.797064 -1.873546 H 2.096906 -0.099062 -1.879114 H 3.771486 0.338228 -2.069957 H 2.755348 1.273230 -0.886966 Methanol-30water-NPT-pos-1_06867 FINAL SINGLE POINT ENERGY -115.605430274968 Magnitude (Debye) : 1.77319 O 2.381785 1.762231 -2.871902 H 3.216114 2.043811 -3.341348 C 2.743490 0.800992 -1.875519 H 2.100214 -0.082874 -1.871171 H 3.753445 0.315875 -2.081011 H 2.751555 1.265018 -0.890695 Methanol-30water-NPT-pos-1_06868 FINAL SINGLE POINT ENERGY -115.606218414101 Magnitude (Debye) : 1.74910 O 2.381332 1.756650 -2.869832 H 3.202693 2.039170 -3.343808 C 2.739673 0.804243 -1.877882 H 2.097679 -0.063104 -1.863734 H 3.727044 0.302007 -2.089928 H 2.748054 1.256799 -0.892468 Methanol-30water-NPT-pos-1_06869 FINAL SINGLE POINT ENERGY -115.607272530747 Magnitude (Debye) : 1.72995 O 2.381183 1.750755 -2.867836 H 3.183862 2.033859 -3.342228 C 2.736732 0.806866 -1.880546 H 2.085985 -0.043603 -1.857050 H 3.695637 0.296290 -2.096849 H 2.745606 1.249861 -0.891123 Methanol-30water-NPT-pos-1_06870 FINAL SINGLE POINT ENERGY -115.607877114280 Magnitude (Debye) : 1.71350 O 2.380974 1.744635 -2.865891 H 3.164809 2.029543 -3.339088 C 2.734456 0.808954 -1.883284 H 2.063185 -0.026966 -1.851203 H 3.664454 0.296759 -2.102478 H 2.744816 1.244987 -0.886587 Methanol-30water-NPT-pos-1_06871 FINAL SINGLE POINT ENERGY -115.607862954929 Magnitude (Debye) : 1.69742 O 2.380301 1.738373 -2.863943 H 3.151322 2.028181 -3.337441 C 2.732365 0.810551 -1.885743 H 2.029828 -0.013349 -1.846156 H 3.639714 0.300054 -2.107930 H 2.746084 1.242361 -0.879945 Methanol-30water-NPT-pos-1_06872 FINAL SINGLE POINT ENERGY -115.607723325007 Magnitude (Debye) : 1.68060 O 2.378903 1.732091 -2.862007 H 3.146996 2.031035 -3.339180 C 2.729840 0.811595 -1.887521 H 1.989136 -0.000671 -1.841820 H 3.626741 0.302392 -2.114299 H 2.749614 1.241701 -0.873031 Methanol-30water-NPT-pos-1_06873 FINAL SINGLE POINT ENERGY -115.607581516094 Magnitude (Debye) : 1.66261 O 2.376793 1.725983 -2.860229 H 3.151085 2.037802 -3.343584 C 2.726387 0.811893 -1.888279 H 1.946007 0.013979 -1.838063 H 3.627430 0.301192 -2.121989 H 2.755461 1.242512 -0.867782 Methanol-30water-NPT-pos-1_06874 FINAL SINGLE POINT ENERGY -115.606976624443 Magnitude (Debye) : 1.64253 O 2.374215 1.720284 -2.858861 H 3.159210 2.046766 -3.347656 C 2.721860 0.811143 -1.887838 H 1.905558 0.032881 -1.834672 H 3.638916 0.296162 -2.130292 H 2.763584 1.244319 -0.865656 Methanol-30water-NPT-pos-1_06875 FINAL SINGLE POINT ENERGY -115.605912204279 Magnitude (Debye) : 1.61996 O 2.371487 1.715213 -2.858157 H 3.166119 2.055812 -3.347876 C 2.716452 0.809042 -1.886191 H 1.871911 0.056875 -1.831313 H 3.654940 0.288837 -2.137682 H 2.773880 1.246827 -0.867303 Methanol-30water-NPT-pos-1_06876 FINAL SINGLE POINT ENERGY -115.605179442383 Magnitude (Debye) : 1.59754 O 2.368862 1.710921 -2.858297 H 3.168001 2.063368 -3.341732 C 2.710539 0.805411 -1.883472 H 1.847466 0.085171 -1.827532 H 3.668626 0.281215 -2.142535 H 2.786215 1.249996 -0.872475 Methanol-30water-NPT-pos-1_06877 FINAL SINGLE POINT ENERGY -115.605417536444 Magnitude (Debye) : 1.58167 O 2.366460 1.707467 -2.859341 H 3.163540 2.068879 -3.328418 C 2.704542 0.800276 -1.879888 H 1.832521 0.115468 -1.822759 H 3.674552 0.274723 -2.143701 H 2.800411 1.254030 -0.880165 Methanol-30water-NPT-pos-1_06878 FINAL SINGLE POINT ENERGY -115.606376611340 Magnitude (Debye) : 1.57991 O 2.364240 1.704804 -2.861219 H 3.154146 2.072954 -3.308936 C 2.698868 0.793877 -1.875671 H 1.825174 0.144247 -1.816325 H 3.669637 0.269814 -2.140745 H 2.816234 1.259276 -0.888911 Methanol-30water-NPT-pos-1_06879 FINAL SINGLE POINT ENERGY -115.607312966492 Magnitude (Debye) : 1.59659 O 2.362013 1.702789 -2.863742 H 3.143671 2.077316 -3.285811 C 2.693861 0.786643 -1.871028 H 1.821656 0.167330 -1.807487 H 3.653371 0.265891 -2.134005 H 2.833344 1.266061 -0.897232 Methanol-30water-NPT-pos-1_06880 FINAL SINGLE POINT ENERGY -115.607885518301 Magnitude (Debye) : 1.62970 O 2.359511 1.701202 -2.866654 H 3.137243 2.084340 -3.262256 C 2.689724 0.779131 -1.866103 H 1.817460 0.180913 -1.795504 H 3.627843 0.261302 -2.124581 H 2.851250 1.274474 -0.904062 Methanol-30water-NPT-pos-1_06881 FINAL SINGLE POINT ENERGY -115.608340435630 Magnitude (Debye) : 1.67165 O 2.356535 1.699819 -2.869724 H 3.138827 2.095913 -3.240711 C 2.686377 0.771917 -1.860953 H 1.809314 0.182971 -1.779792 H 3.597568 0.253394 -2.114259 H 2.869265 1.284205 -0.909025 Methanol-30water-NPT-pos-1_06882 FINAL SINGLE POINT ENERGY -115.608676672440 Magnitude (Debye) : 1.71319 O 2.353113 1.698490 -2.872811 H 3.148573 2.112065 -3.221575 C 2.683372 0.765488 -1.855539 H 1.796922 0.174266 -1.760137 H 3.568618 0.238878 -2.105236 H 2.886547 1.294492 -0.912433 Methanol-30water-NPT-pos-1_06883 FINAL SINGLE POINT ENERGY -115.608700814392 Magnitude (Debye) : 1.74718 O 2.349511 1.697156 -2.875852 H 3.162463 2.130658 -3.203371 C 2.680054 0.760138 -1.849780 H 1.782983 0.158091 -1.736818 H 3.546461 0.214929 -2.099472 H 2.902225 1.304248 -0.915039 Methanol-30water-NPT-pos-1_06884 FINAL SINGLE POINT ENERGY -115.608576016699 Magnitude (Debye) : 1.76980 O 2.346098 1.695799 -2.878795 H 3.174694 2.148507 -3.184092 C 2.675925 0.755908 -1.843648 H 1.771515 0.138921 -1.710570 H 3.533116 0.180925 -2.097842 H 2.915609 1.312295 -0.917696 Methanol-30water-NPT-pos-1_06885 FINAL SINGLE POINT ENERGY -115.608404974311 Magnitude (Debye) : 1.78054 O 2.343183 1.694384 -2.881554 H 3.180410 2.162832 -3.162388 C 2.670902 0.752566 -1.837241 H 1.765968 0.121006 -1.682401 H 3.526017 0.139479 -2.099739 H 2.926356 1.317633 -0.921035 Methanol-30water-NPT-pos-1_06886 FINAL SINGLE POINT ENERGY -115.608182584688 Magnitude (Debye) : 1.78229 O 2.340927 1.692818 -2.883993 H 3.177246 2.172141 -3.137980 C 2.665253 0.749716 -1.830767 H 1.768114 0.107510 -1.653389 H 3.519895 0.095599 -2.103555 H 2.934546 1.319673 -0.925236 Methanol-30water-NPT-pos-1_06887 FINAL SINGLE POINT ENERGY -115.607987376321 Magnitude (Debye) : 1.78076 O 2.339298 1.690945 -2.885942 H 3.165843 2.176601 -3.111605 C 2.659382 0.746953 -1.824485 H 1.777656 0.100151 -1.624489 H 3.509644 0.054786 -2.107539 H 2.940667 1.318370 -0.929929 Methanol-30water-NPT-pos-1_06888 FINAL SINGLE POINT ENERGY -115.607658729484 Magnitude (Debye) : 1.78237 O 2.338079 1.688544 -2.887205 H 3.149755 2.178082 -3.084749 C 2.653694 0.743987 -1.818649 H 1.792240 0.099108 -1.596361 H 3.492020 0.021545 -2.110383 H 2.945537 1.314225 -0.934266 Methanol-30water-NPT-pos-1_06889 FINAL SINGLE POINT ENERGY -115.607139908112 Magnitude (Debye) : 1.79129 O 2.336921 1.685357 -2.887600 H 3.134547 2.179744 -3.059188 C 2.648540 0.740708 -1.813485 H 1.807780 0.103151 -1.569233 H 3.466090 -0.001340 -2.111458 H 2.950182 1.308142 -0.937162 Methanol-30water-NPT-pos-1_06890 FINAL SINGLE POINT ENERGY -115.606817604640 Magnitude (Debye) : 1.80742 O 2.335486 1.681169 -2.886998 H 3.125533 2.184782 -3.036329 C 2.644182 0.737194 -1.809154 H 1.819239 0.110128 -1.542882 H 3.433140 -0.013110 -2.110876 H 2.955640 1.301143 -0.937680 Methanol-30water-NPT-pos-1_06891 FINAL SINGLE POINT ENERGY -115.606895930984 Magnitude (Debye) : 1.82689 O 2.333638 1.675919 -2.885350 H 3.124705 2.194476 -3.016613 C 2.640708 0.733681 -1.805700 H 1.822009 0.117949 -1.516872 H 3.396438 -0.015229 -2.109494 H 2.962727 1.294037 -0.935413 Methanol-30water-NPT-pos-1_06892 FINAL SINGLE POINT ENERGY -115.606800860976 Magnitude (Debye) : 1.84392 O 2.331518 1.669748 -2.882675 H 3.129412 2.207170 -2.999531 C 2.637926 0.730490 -1.802987 H 1.813632 0.125779 -1.491064 H 3.360870 -0.011437 -2.108869 H 2.971835 1.287178 -0.930720 Methanol-30water-NPT-pos-1_06893 FINAL SINGLE POINT ENERGY -115.606180734267 Magnitude (Debye) : 1.85286 O 2.329429 1.662927 -2.879018 H 3.134255 2.219315 -2.984183 C 2.635344 0.727938 -1.800682 H 1.794816 0.134601 -1.466095 H 3.332063 -0.007221 -2.111001 H 2.982881 1.280433 -0.924661 Methanol-30water-NPT-pos-1_06894 FINAL SINGLE POINT ENERGY -115.605857956118 Magnitude (Debye) : 1.84981 O 2.327655 1.655745 -2.874429 H 3.134155 2.227467 -2.969832 C 2.632361 0.726239 -1.798355 H 1.768998 0.146590 -1.443380 H 3.314565 -0.008037 -2.117607 H 2.995448 1.273355 -0.918692 Methanol-30water-NPT-pos-1_06895 FINAL SINGLE POINT ENERGY -115.606678024917 Magnitude (Debye) : 1.83368 O 2.326349 1.648416 -2.868956 H 3.126304 2.229665 -2.956146 C 2.628565 0.725357 -1.795649 H 1.740847 0.163875 -1.424627 H 3.309519 -0.016605 -2.129024 H 3.008998 1.265446 -0.914238 Methanol-30water-NPT-pos-1_06896 FINAL SINGLE POINT ENERGY -115.608101967552 Magnitude (Debye) : 1.80656 O 2.325483 1.641045 -2.862643 H 3.110839 2.225999 -2.943218 C 2.623915 0.724959 -1.792406 H 1.714750 0.187587 -1.411262 H 3.313788 -0.031497 -2.143609 H 3.023074 1.256383 -0.912338 Methanol-30water-NPT-pos-1_06897 FINAL SINGLE POINT ENERGY -115.608994368455 Magnitude (Debye) : 1.77349 O 2.324848 1.633620 -2.855532 H 3.090796 2.218688 -2.931488 C 2.618669 0.724545 -1.788661 H 1.693801 0.217493 -1.404000 H 3.321628 -0.048535 -2.158382 H 3.037410 1.246156 -0.913412 Methanol-30water-NPT-pos-1_06898 FINAL SINGLE POINT ENERGY -115.608982680869 Magnitude (Debye) : 1.74123 O 2.324114 1.626043 -2.847686 H 3.071317 2.211611 -2.921609 C 2.613224 0.723661 -1.784570 H 1.679280 0.252047 -1.402627 H 3.327219 -0.063324 -2.170256 H 3.051959 1.235099 -0.917209 Methanol-30water-NPT-pos-1_06899 FINAL SINGLE POINT ENERGY -115.608669603786 Magnitude (Debye) : 1.71585 O 2.322947 1.618226 -2.839201 H 3.057670 2.208866 -2.914212 C 2.608007 0.722022 -1.780336 H 1.670462 0.288633 -1.405928 H 3.326242 -0.072889 -2.176900 H 3.066851 1.223823 -0.922903 Methanol-30water-NPT-pos-1_06900 FINAL SINGLE POINT ENERGY -115.608601832913 Magnitude (Debye) : 1.70021 O 2.321200 1.610222 -2.830224 H 3.052341 2.212456 -2.909581 C 2.603429 0.719541 -1.776152 H 1.664781 0.323976 -1.411774 H 3.316388 -0.076210 -2.177079 H 3.082262 1.213059 -0.929331 Methanol-30water-NPT-pos-1_06901 FINAL SINGLE POINT ENERGY -115.608496325633 Magnitude (Debye) : 1.69292 O 2.318999 1.602312 -2.820954 H 3.053440 2.220830 -2.907423 C 2.599827 0.716305 -1.772140 H 1.658574 0.354758 -1.417469 H 3.297394 -0.074273 -2.170730 H 3.098232 1.203460 -0.935306 Methanol-30water-NPT-pos-1_06902 FINAL SINGLE POINT ENERGY -115.607942289694 Magnitude (Debye) : 1.68940 O 2.316646 1.594922 -2.811619 H 3.056173 2.229926 -2.906947 C 2.597355 0.712524 -1.768274 H 1.648589 0.378412 -1.420395 H 3.270980 -0.070028 -2.158968 H 3.114488 1.195418 -0.939909 Methanol-30water-NPT-pos-1_06903 FINAL SINGLE POINT ENERGY -115.607058693496 Magnitude (Debye) : 1.68453 O 2.314439 1.588460 -2.802446 H 3.055729 2.235546 -2.907176 C 2.595858 0.708500 -1.764333 H 1.633766 0.393774 -1.418747 H 3.240648 -0.068208 -2.144023 H 3.130370 1.188972 -0.942671 Methanol-30water-NPT-pos-1_06904 FINAL SINGLE POINT ENERGY -115.606419858594 Magnitude (Debye) : 1.67485 O 2.312545 1.583193 -2.793630 H 3.049293 2.235122 -2.907267 C 2.594871 0.704565 -1.759928 H 1.615997 0.401167 -1.411898 H 3.210931 -0.074546 -2.128832 H 3.144939 1.183809 -0.943582 Methanol-30water-NPT-pos-1_06905 FINAL SINGLE POINT ENERGY -115.606723002127 Magnitude (Debye) : 1.65940 O 2.310964 1.579187 -2.785302 H 3.036778 2.228431 -2.906738 C 2.593813 0.700976 -1.754638 H 1.599193 0.401919 -1.400186 H 3.185671 -0.093737 -2.116026 H 3.157218 1.179349 -0.942969 Methanol-30water-NPT-pos-1_06906 FINAL SINGLE POINT ENERGY -115.607832875156 Magnitude (Debye) : 1.63960 O 2.309526 1.576298 -2.777508 H 3.020820 2.217646 -2.905597 C 2.592286 0.697727 -1.748195 H 1.587521 0.397725 -1.384440 H 3.165983 -0.126645 -2.106643 H 3.166478 1.174875 -0.941303 Methanol-30water-NPT-pos-1_06907 FINAL SINGLE POINT ENERGY -115.608663103886 Magnitude (Debye) : 1.61919 O 2.307940 1.574207 -2.770220 H 3.006111 2.206790 -2.904327 C 2.590206 0.694483 -1.740577 H 1.583981 0.390209 -1.365577 H 3.149844 -0.169154 -2.099754 H 3.172457 1.169700 -0.938997 Methanol-30water-NPT-pos-1_06908 FINAL SINGLE POINT ENERGY -115.608745593599 Magnitude (Debye) : 1.60350 O 2.305902 1.572541 -2.763356 H 2.997658 2.200170 -2.903589 C 2.587725 0.690726 -1.731955 H 1.589703 0.380724 -1.344361 H 3.133831 -0.214048 -2.093400 H 3.175452 1.163331 -0.936244 Methanol-30water-NPT-pos-1_06909 FINAL SINGLE POINT ENERGY -115.608523954655 Magnitude (Debye) : 1.59710 O 2.303260 1.571033 -2.756827 H 2.998084 2.199915 -2.903623 C 2.585083 0.685978 -1.722601 H 1.603757 0.370259 -1.321247 H 3.115113 -0.253997 -2.085786 H 3.176283 1.155563 -0.932949 Methanol-30water-NPT-pos-1_06910 FINAL SINGLE POINT ENERGY -115.608195377600 Magnitude (Debye) : 1.60157 O 2.300115 1.569638 -2.750570 H 3.005896 2.204437 -2.903762 C 2.582527 0.679947 -1.712811 H 1.623309 0.359416 -1.296281 H 3.092351 -0.283492 -2.075893 H 3.176139 1.146492 -0.928790 Methanol-30water-NPT-pos-1_06911 FINAL SINGLE POINT ENERGY -115.607741285931 Magnitude (Debye) : 1.61576 O 2.296744 1.568470 -2.744544 H 3.016555 2.209502 -2.902587 C 2.580283 0.672564 -1.702865 H 1.644162 0.348462 -1.269102 H 3.065757 -0.299600 -2.063601 H 3.176344 1.136416 -0.923397 Methanol-30water-NPT-pos-1_06912 FINAL SINGLE POINT ENERGY -115.607439608171 Magnitude (Debye) : 1.63777 O 2.293442 1.567653 -2.738699 H 3.025142 2.210760 -2.898567 C 2.578502 0.663987 -1.692972 H 1.661813 0.337557 -1.239181 H 3.036885 -0.302208 -2.049670 H 3.178073 1.125682 -0.916595 Methanol-30water-NPT-pos-1_06913 FINAL SINGLE POINT ENERGY -115.607429827228 Magnitude (Debye) : 1.66588 O 2.290387 1.567212 -2.732949 H 3.028407 2.205606 -2.890614 C 2.577175 0.654585 -1.683199 H 1.672892 0.327113 -1.206322 H 3.008415 -0.294178 -2.035733 H 3.182102 1.114532 -0.908591 Methanol-30water-NPT-pos-1_06914 FINAL SINGLE POINT ENERGY -115.607275996960 Magnitude (Debye) : 1.69785 O 2.287598 1.567032 -2.727157 H 3.025685 2.193891 -2.878383 C 2.576070 0.644910 -1.673425 H 1.676356 0.318075 -1.171236 H 2.983865 -0.281302 -2.024256 H 3.188668 1.103018 -0.900028 Methanol-30water-NPT-pos-1_06915 FINAL SINGLE POINT ENERGY -115.606679039259 Magnitude (Debye) : 1.73067 O 2.284927 1.566863 -2.721145 H 3.019057 2.177915 -2.862313 C 2.574768 0.635631 -1.663366 H 1.673629 0.311817 -1.135723 H 2.966949 -0.271306 -2.018183 H 3.197528 1.091025 -0.891866 Methanol-30water-NPT-pos-1_06916 FINAL SINGLE POINT ENERGY -115.606313569869 Magnitude (Debye) : 1.76157 O 2.282105 1.566366 -2.714710 H 3.012799 2.161773 -2.843448 C 2.572829 0.627320 -1.652712 H 1.667690 0.309656 -1.102305 H 2.960273 -0.270908 -2.019883 H 3.208166 1.078371 -0.885136 Methanol-30water-NPT-pos-1_06917 FINAL SINGLE POINT ENERGY -115.606854390306 Magnitude (Debye) : 1.78928 O 2.278856 1.565204 -2.707661 H 3.011675 2.149807 -2.822963 C 2.570006 0.620167 -1.641341 H 1.661777 0.312351 -1.073550 H 2.963812 -0.281905 -2.029611 H 3.220053 1.064921 -0.880689 Methanol-30water-NPT-pos-1_06918 FINAL SINGLE POINT ENERGY -115.607712863685 Magnitude (Debye) : 1.81425 O 2.275067 1.563185 -2.699857 H 3.018106 2.144303 -2.801581 C 2.566346 0.613903 -1.629426 H 1.658349 0.319860 -1.051430 H 2.974618 -0.300066 -2.044907 H 3.232812 1.050678 -0.879012 Methanol-30water-NPT-pos-1_06919 FINAL SINGLE POINT ENERGY -115.607779995467 Magnitude (Debye) : 1.83775 O 2.270899 1.560351 -2.691220 H 3.030247 2.144108 -2.779349 C 2.562116 0.608043 -1.617376 H 1.658450 0.331346 -1.036858 H 2.988218 -0.318193 -2.061701 H 3.246251 1.035825 -0.880147 Methanol-30water-NPT-pos-1_06920 FINAL SINGLE POINT ENERGY -115.606867445717 Magnitude (Debye) : 1.86034 O 2.266715 1.556915 -2.681724 H 3.043060 2.145658 -2.755983 C 2.557693 0.602177 -1.605701 H 1.661440 0.345328 -1.029428 H 3.000312 -0.329858 -2.075961 H 3.260300 1.020706 -0.883731 Methanol-30water-NPT-pos-1_06921 FINAL SINGLE POINT ENERGY -115.605849436844 Magnitude (Debye) : 1.88126 O 2.262892 1.553122 -2.671368 H 3.051190 2.145282 -2.731331 C 2.553501 0.596102 -1.594908 H 1.665088 0.359899 -1.027410 H 3.007691 -0.331248 -2.084703 H 3.274870 1.005758 -0.889116 Methanol-30water-NPT-pos-1_06922 FINAL SINGLE POINT ENERGY -115.605661000423 Magnitude (Debye) : 1.89869 O 2.259680 1.549146 -2.660162 H 3.051198 2.140878 -2.705589 C 2.549940 0.589822 -1.585417 H 1.666176 0.373040 -1.028120 H 3.008533 -0.321549 -2.086380 H 3.289706 0.991428 -0.895517 Methanol-30water-NPT-pos-1_06923 FINAL SINGLE POINT ENERGY -115.606383392548 Magnitude (Debye) : 1.91043 O 2.257131 1.545047 -2.648130 H 3.042517 2.132543 -2.679289 C 2.547293 0.583520 -1.577465 H 1.661753 0.383043 -1.028761 H 3.002489 -0.302875 -2.081039 H 3.304276 0.978107 -0.902125 Methanol-30water-NPT-pos-1_06924 FINAL SINGLE POINT ENERGY -115.607003429817 Magnitude (Debye) : 1.91435 O 2.255104 1.540776 -2.635314 H 3.027542 2.122554 -2.653170 C 2.545590 0.577521 -1.571020 H 1.650719 0.388907 -1.027498 H 2.990775 -0.280182 -2.070451 H 3.317772 0.966105 -0.908167 Methanol-30water-NPT-pos-1_06925 FINAL SINGLE POINT ENERGY -115.606494766866 Magnitude (Debye) : 1.90896 O 2.253312 1.536204 -2.621791 H 3.010944 2.114816 -2.628000 C 2.544544 0.572272 -1.565746 H 1.634706 0.390467 -1.024075 H 2.976105 -0.260884 -2.058063 H 3.329241 0.955643 -0.912917 Methanol-30water-NPT-pos-1_06926 FINAL SINGLE POINT ENERGY -115.605534536393 Magnitude (Debye) : 1.89423 O 2.251446 1.531200 -2.607674 H 2.997804 2.113468 -2.604377 C 2.543651 0.568240 -1.561112 H 1.617456 0.388172 -1.019522 H 2.961966 -0.253265 -2.048185 H 3.337786 0.946830 -0.915719 Methanol-30water-NPT-pos-1_06927 FINAL SINGLE POINT ENERGY -115.605800131961 Magnitude (Debye) : 1.87172 O 2.249348 1.525754 -2.593109 H 2.990805 2.120728 -2.582662 C 2.542441 0.565685 -1.556648 H 1.603208 0.382723 -1.015297 H 2.950854 -0.262954 -2.043933 H 3.342764 0.939601 -0.916041 Methanol-30water-NPT-pos-1_06928 FINAL SINGLE POINT ENERGY -115.607051529464 Magnitude (Debye) : 1.84398 O 2.247117 1.520055 -2.578251 H 2.988478 2.135402 -2.563012 C 2.540725 0.564391 -1.552180 H 1.595224 0.374780 -1.012516 H 2.942568 -0.289336 -2.045093 H 3.343903 0.933672 -0.913525 Methanol-30water-NPT-pos-1_06929 FINAL SINGLE POINT ENERGY -115.607601476640 Magnitude (Debye) : 1.81347 O 2.245024 1.514442 -2.563253 H 2.986384 2.153600 -2.545453 C 2.538614 0.563708 -1.547842 H 1.594972 0.364828 -1.011532 H 2.934582 -0.325775 -2.048348 H 3.341334 0.928562 -0.908002 Methanol-30water-NPT-pos-1_06930 FINAL SINGLE POINT ENERGY -115.607043818476 Magnitude (Debye) : 1.78171 O 2.243341 1.509272 -2.548266 H 2.979881 2.170892 -2.529886 C 2.536380 0.562844 -1.543883 H 1.601906 0.353134 -1.011793 H 2.924034 -0.363414 -2.049568 H 3.335538 0.923701 -0.899469 Methanol-30water-NPT-pos-1_06931 FINAL SINGLE POINT ENERGY -115.606359987283 Magnitude (Debye) : 1.74887 O 2.242204 1.504819 -2.533448 H 2.966154 2.184108 -2.516083 C 2.534332 0.561133 -1.540504 H 1.613658 0.339758 -1.011922 H 2.909170 -0.394594 -2.045695 H 3.327246 0.918534 -0.888074 Methanol-30water-NPT-pos-1_06932 FINAL SINGLE POINT ENERGY -115.606436495676 Magnitude (Debye) : 1.71432 O 2.241570 1.501216 -2.518957 H 2.944951 2.192202 -2.503707 C 2.532749 0.558135 -1.537775 H 1.626640 0.324646 -1.010023 H 2.889712 -0.414350 -2.035379 H 3.317285 0.912596 -0.874126 Methanol-30water-NPT-pos-1_06933 FINAL SINGLE POINT ENERGY -115.607239871766 Magnitude (Debye) : 1.67868 O 2.241225 1.498444 -2.504950 H 2.918543 2.196484 -2.492343 C 2.531826 0.553643 -1.535603 H 1.637142 0.307855 -1.004277 H 2.866705 -0.420782 -2.018963 H 3.306450 0.905533 -0.858107 Methanol-30water-NPT-pos-1_06934 FINAL SINGLE POINT ENERGY -115.607933720990 Magnitude (Debye) : 1.64544 O 2.240840 1.496349 -2.491581 H 2.891092 2.200296 -2.481519 C 2.531594 0.547677 -1.533706 H 1.642658 0.289882 -0.993701 H 2.842313 -0.415200 -1.998379 H 3.295407 0.897105 -0.840666 Methanol-30water-NPT-pos-1_06935 FINAL SINGLE POINT ENERGY -115.607574325616 Magnitude (Debye) : 1.61982 O 2.240067 1.494714 -2.478989 H 2.867235 2.207792 -2.470732 C 2.531874 0.540492 -1.531604 H 1.642782 0.271870 -0.978691 H 2.819603 -0.402271 -1.977036 H 3.284648 0.887186 -0.822563 Methanol-30water-NPT-pos-1_06936 FINAL SINGLE POINT ENERGY -115.606081226096 Magnitude (Debye) : 1.60547 O 2.238679 1.493390 -2.467286 H 2.849943 2.221673 -2.459456 C 2.532301 0.532574 -1.528671 H 1.639052 0.255451 -0.960972 H 2.802166 -0.389651 -1.959504 H 3.274532 0.875765 -0.804597 Methanol-30water-NPT-pos-1_06937 FINAL SINGLE POINT ENERGY -115.604611325099 Magnitude (Debye) : 1.60227 O 2.236663 1.492414 -2.456536 H 2.839006 2.241171 -2.447166 C 2.532447 0.524524 -1.524289 H 1.633980 0.242253 -0.943016 H 2.793271 -0.385846 -1.950403 H 3.265383 0.862943 -0.787507 Methanol-30water-NPT-pos-1_06938 FINAL SINGLE POINT ENERGY -115.604431085225 Magnitude (Debye) : 1.60736 O 2.234188 1.491980 -2.446742 H 2.831591 2.262299 -2.433391 C 2.531984 0.516732 -1.518077 H 1.629994 0.233373 -0.927336 H 2.794536 -0.395690 -1.952333 H 3.257605 0.848915 -0.771900 Methanol-30water-NPT-pos-1_06939 FINAL SINGLE POINT ENERGY -115.605258877513 Magnitude (Debye) : 1.61753 O 2.231475 1.492300 -2.437851 H 2.824241 2.280104 -2.417807 C 2.530800 0.509100 -1.510067 H 1.628696 0.229075 -0.915901 H 2.805029 -0.416742 -1.964209 H 3.251749 0.833955 -0.758211 Methanol-30water-NPT-pos-1_06940 FINAL SINGLE POINT ENERGY -115.606006836085 Magnitude (Debye) : 1.63086 O 2.228695 1.493476 -2.429751 H 2.814560 2.290887 -2.400294 C 2.528997 0.501175 -1.500664 H 1.630451 0.228739 -0.909736 H 2.821808 -0.440969 -1.981940 H 3.248445 0.818409 -0.746688 Methanol-30water-NPT-pos-1_06941 FINAL SINGLE POINT ENERGY -115.606391832130 Magnitude (Debye) : 1.64683 O 2.225914 1.495439 -2.422295 H 2.801937 2.293357 -2.380910 C 2.526814 0.492515 -1.490461 H 1.634222 0.230995 -0.908678 H 2.841319 -0.459582 -2.000619 H 3.248237 0.802683 -0.737438 Methanol-30water-NPT-pos-1_06942 FINAL SINGLE POINT ENERGY -115.606685185149 Magnitude (Debye) : 1.66614 O 2.223091 1.497960 -2.415323 H 2.787630 2.288906 -2.359804 C 2.524566 0.482919 -1.480079 H 1.637699 0.233961 -0.911392 H 2.860450 -0.466303 -2.016175 H 3.251372 0.787205 -0.730497 Methanol-30water-NPT-pos-1_06943 FINAL SINGLE POINT ENERGY -115.607136324745 Magnitude (Debye) : 1.69040 O 2.220099 1.500681 -2.408691 H 2.774408 2.281208 -2.337093 C 2.522592 0.472464 -1.470078 H 1.637897 0.235592 -0.915766 H 2.876982 -0.458334 -2.026059 H 3.257640 0.772381 -0.725878 Methanol-30water-NPT-pos-1_06944 FINAL SINGLE POINT ENERGY -115.607828358626 Magnitude (Debye) : 1.72092 O 2.216787 1.503214 -2.402286 H 2.765599 2.274926 -2.312777 C 2.521174 0.461454 -1.460872 H 1.632311 0.234129 -0.919720 H 2.889765 -0.436350 -2.029470 H 3.266309 0.758569 -0.723565 Methanol-30water-NPT-pos-1_06945 FINAL SINGLE POINT ENERGY -115.608386949074 Magnitude (Debye) : 1.75703 O 2.213074 1.505281 -2.396018 H 2.763488 2.273421 -2.286848 C 2.520402 0.450378 -1.452638 H 1.620275 0.228502 -0.922128 H 2.898871 -0.404354 -2.027538 H 3.276211 0.746081 -0.723416 Methanol-30water-NPT-pos-1_06946 FINAL SINGLE POINT ENERGY -115.607780787954 Magnitude (Debye) : 1.79571 O 2.209024 1.506845 -2.389799 H 2.767881 2.276698 -2.259621 C 2.520091 0.439864 -1.445276 H 1.603629 0.218486 -0.923270 H 2.905753 -0.369387 -2.023471 H 3.285943 0.735215 -0.725055 Methanol-30water-NPT-pos-1_06947 FINAL SINGLE POINT ENERGY -115.605784638891 Magnitude (Debye) : 1.83274 O 2.204844 1.508091 -2.383512 H 2.776125 2.281504 -2.231974 C 2.519812 0.430615 -1.438466 H 1.586075 0.204508 -0.924464 H 2.913051 -0.340315 -2.022135 H 3.294147 0.726260 -0.727806 Methanol-30water-NPT-pos-1_06948 FINAL SINGLE POINT ENERGY -115.604042048047 Magnitude (Debye) : 1.86426 O 2.200783 1.509283 -2.377018 H 2.784591 2.283477 -2.205194 C 2.519082 0.423190 -1.431894 H 1.571692 0.187283 -0.927247 H 2.923387 -0.324730 -2.028118 H 3.299761 0.719464 -0.730741 Methanol-30water-NPT-pos-1_06949 FINAL SINGLE POINT ENERGY -115.603894492710 Magnitude (Debye) : 1.88788 O 2.197030 1.510611 -2.370176 H 2.790309 2.279349 -2.180576 C 2.517624 0.417723 -1.425545 H 1.563582 0.167498 -0.932678 H 2.937330 -0.324977 -2.042634 H 3.302156 0.714961 -0.732829 Methanol-30water-NPT-pos-1_06950 FINAL SINGLE POINT ENERGY -115.604574790567 Magnitude (Debye) : 1.90295 O 2.193658 1.512116 -2.362870 H 2.791933 2.268099 -2.159039 C 2.515500 0.413868 -1.419822 H 1.563093 0.145636 -0.940987 H 2.952560 -0.337176 -2.062275 H 3.301145 0.712716 -0.733121 Methanol-30water-NPT-pos-1_06951 FINAL SINGLE POINT ENERGY -115.604872583316 Magnitude (Debye) : 1.91019 O 2.190605 1.513676 -2.355034 H 2.790083 2.251219 -2.140856 C 2.513022 0.411062 -1.415353 H 1.569613 0.121913 -0.951516 H 2.965364 -0.354340 -2.081226 H 3.296859 0.712519 -0.730892 Methanol-30water-NPT-pos-1_06952 FINAL SINGLE POINT ENERGY -115.604631741478 Magnitude (Debye) : 1.91102 O 2.187693 1.515045 -2.346669 H 2.787216 2.232341 -2.125583 C 2.510592 0.408809 -1.412724 H 1.580810 0.096291 -0.962894 H 2.972607 -0.369909 -2.094208 H 3.289566 0.714021 -0.725737 Methanol-30water-NPT-pos-1_06953 FINAL SINGLE POINT ENERGY -115.604595959313 Magnitude (Debye) : 1.90714 O 2.184685 1.515928 -2.337842 H 2.786828 2.216093 -2.112278 C 2.508599 0.406795 -1.412325 H 1.593336 0.068594 -0.973423 H 2.972696 -0.379406 -2.097964 H 3.279512 0.716765 -0.717608 Methanol-30water-NPT-pos-1_06954 FINAL SINGLE POINT ENERGY -115.605504280762 Magnitude (Debye) : 1.90026 O 2.181393 1.516123 -2.328645 H 2.791791 2.206054 -2.100111 C 2.507319 0.404880 -1.414280 H 1.603988 0.038821 -0.981650 H 2.965745 -0.380817 -2.091584 H 3.266825 0.720209 -0.706805 Methanol-30water-NPT-pos-1_06955 FINAL SINGLE POINT ENERGY -115.606990856183 Magnitude (Debye) : 1.89189 O 2.177780 1.515635 -2.319147 H 2.802553 2.202742 -2.089058 C 2.506812 0.403065 -1.418407 H 1.610933 0.007602 -0.986927 H 2.953518 -0.374654 -2.076507 H 3.251508 0.723757 -0.693906 Methanol-30water-NPT-pos-1_06956 FINAL SINGLE POINT ENERGY -115.607620504230 Magnitude (Debye) : 1.88272 O 2.173988 1.514693 -2.309376 H 2.816734 2.203403 -2.080055 C 2.506870 0.401461 -1.424206 H 1.614275 -0.023501 -0.989665 H 2.939355 -0.364024 -2.056464 H 3.233522 0.726815 -0.679656 Methanol-30water-NPT-pos-1_06957 FINAL SINGLE POINT ENERGY -115.606693336719 Magnitude (Debye) : 1.87176 O 2.170232 1.513626 -2.299342 H 2.830582 2.203828 -2.074421 C 2.507056 0.400282 -1.430920 H 1.615563 -0.052173 -0.991099 H 2.927876 -0.354357 -2.037101 H 3.212918 0.728852 -0.664841 Methanol-30water-NPT-pos-1_06958 FINAL SINGLE POINT ENERGY -115.605522502058 Magnitude (Debye) : 1.85644 O 2.166685 1.512723 -2.289082 H 2.840877 2.200505 -2.073143 C 2.506853 0.399767 -1.437705 H 1.616720 -0.075962 -0.992797 H 2.923961 -0.351839 -2.024520 H 3.189982 0.729466 -0.650172 Methanol-30water-NPT-pos-1_06959 FINAL SINGLE POINT ENERGY -115.605867694791 Magnitude (Debye) : 1.83426 O 2.163404 1.512158 -2.278675 H 2.846145 2.191844 -2.076500 C 2.505891 0.399965 -1.443914 H 1.619130 -0.092961 -0.996220 H 2.930760 -0.359996 -2.022477 H 3.165361 0.728414 -0.636194 Methanol-30water-NPT-pos-1_06960 FINAL SINGLE POINT ENERGY -115.607330910886 Magnitude (Debye) : 1.80501 O 2.160305 1.511957 -2.268246 H 2.847101 2.178513 -2.084029 C 2.504114 0.400526 -1.449315 H 1.623170 -0.102280 -1.002453 H 2.947986 -0.376730 -2.030206 H 3.140083 0.725631 -0.623232 Methanol-30water-NPT-pos-1_06961 FINAL SINGLE POINT ENERGY -115.608200668182 Magnitude (Debye) : 1.77175 O 2.157182 1.512028 -2.257950 H 2.846505 2.163136 -2.094747 C 2.501773 0.400815 -1.454028 H 1.628082 -0.104239 -1.012054 H 2.972337 -0.395339 -2.043368 H 3.115454 0.721214 -0.611400 Methanol-30water-NPT-pos-1_06962 FINAL SINGLE POINT ENERGY -115.607973425650 Magnitude (Debye) : 1.74001 O 2.153772 1.512224 -2.247957 H 2.848288 2.149297 -2.107550 C 2.499279 0.400212 -1.458307 H 1.632051 -0.100332 -1.024979 H 2.999469 -0.408303 -2.056873 H 3.092828 0.715372 -0.600669 Methanol-30water-NPT-pos-1_06963 FINAL SINGLE POINT ENERGY -115.607555247571 Magnitude (Debye) : 1.71582 O 2.149871 1.512459 -2.238409 H 2.855769 2.139783 -2.121699 C 2.497073 0.398334 -1.462369 H 1.632558 -0.092957 -1.040654 H 3.025582 -0.410098 -2.066817 H 3.073346 0.708349 -0.590982 Methanol-30water-NPT-pos-1_06964 FINAL SINGLE POINT ENERGY -115.607780856766 Magnitude (Debye) : 1.70365 O 2.145462 1.512810 -2.229405 H 2.869659 2.134845 -2.137094 C 2.495532 0.395077 -1.466324 H 1.627116 -0.084863 -1.058262 H 3.048111 -0.398145 -2.071088 H 3.057707 0.700331 -0.582370 Methanol-30water-NPT-pos-1_06965 FINAL SINGLE POINT ENERGY -115.608545724816 Magnitude (Debye) : 1.70518 O 2.140745 1.513520 -2.221001 H 2.887527 2.131992 -2.154046 C 2.494864 0.390558 -1.470139 H 1.614341 -0.078407 -1.077198 H 3.065965 -0.372854 -2.069415 H 3.046048 0.691405 -0.574979 Methanol-30water-NPT-pos-1_06966 FINAL SINGLE POINT ENERGY -115.609086375057 Magnitude (Debye) : 1.71859 O 2.136026 1.514896 -2.213225 H 2.905258 2.127548 -2.172801 C 2.495011 0.385061 -1.473607 H 1.594888 -0.074948 -1.097447 H 3.079717 -0.337460 -2.063364 H 3.037949 0.681577 -0.568992 Methanol-30water-NPT-pos-1_06967 FINAL SINGLE POINT ENERGY -115.608722610651 Magnitude (Debye) : 1.73867 O 2.131583 1.517181 -2.206091 H 2.919086 2.118509 -2.193266 C 2.495600 0.379000 -1.476361 H 1.571580 -0.074763 -1.119555 H 3.091762 -0.297655 -2.056310 H 3.032564 0.670835 -0.564488 Methanol-30water-NPT-pos-1_06968 FINAL SINGLE POINT ENERGY -115.607716949242 Magnitude (Debye) : 1.75854 O 2.127579 1.520488 -2.199594 H 2.926973 2.103594 -2.215067 C 2.496028 0.372866 -1.477964 H 1.548539 -0.077473 -1.144231 H 3.105995 -0.260501 -2.052908 H 3.028842 0.659229 -0.561309 Methanol-30water-NPT-pos-1_06969 FINAL SINGLE POINT ENERGY -115.607263985650 Magnitude (Debye) : 1.77277 O 2.124024 1.524777 -2.193706 H 2.929146 2.083481 -2.237770 C 2.495686 0.367088 -1.478091 H 1.529892 -0.082622 -1.171876 H 3.126162 -0.232015 -2.057372 H 3.025753 0.646894 -0.559000 Methanol-30water-NPT-pos-1_06970 FINAL SINGLE POINT ENERGY -115.607779288643 Magnitude (Debye) : 1.77953 O 2.120791 1.529870 -2.188361 H 2.928049 2.060502 -2.261127 C 2.494261 0.361846 -1.476761 H 1.518671 -0.090076 -1.202329 H 3.153102 -0.214359 -2.070904 H 3.022458 0.634022 -0.556884 Methanol-30water-NPT-pos-1_06971 FINAL SINGLE POINT ENERGY -115.608215951385 Magnitude (Debye) : 1.78076 O 2.117659 1.535495 -2.183454 H 2.927589 2.037846 -2.285230 C 2.491898 0.357048 -1.474407 H 1.516176 -0.100183 -1.234845 H 3.183480 -0.205292 -2.090677 H 3.018375 0.620812 -0.554204 Methanol-30water-NPT-pos-1_06972 FINAL SINGLE POINT ENERGY -115.607814708808 Magnitude (Debye) : 1.78120 O 2.114435 1.541380 -2.178857 H 2.931424 2.018252 -2.310416 C 2.489080 0.352516 -1.471708 H 1.521786 -0.113754 -1.268240 H 3.211619 -0.200450 -2.111567 H 3.013145 0.607419 -0.550304 Methanol-30water-NPT-pos-1_06973 FINAL SINGLE POINT ENERGY -115.606936857045 Magnitude (Debye) : 1.78662 O 2.111088 1.547344 -2.174452 H 2.940803 2.002717 -2.336841 C 2.486400 0.348164 -1.469343 H 1.533201 -0.131914 -1.301130 H 3.232270 -0.195812 -2.128625 H 3.006525 0.593949 -0.544770 Methanol-30water-NPT-pos-1_06974 FINAL SINGLE POINT ENERGY -115.606244162934 Magnitude (Debye) : 1.80165 O 2.107799 1.553329 -2.170172 H 2.953587 1.990219 -2.364017 C 2.484392 0.344048 -1.467839 H 1.547204 -0.155773 -1.332223 H 3.242177 -0.188781 -2.138437 H 2.998283 0.580452 -0.537524 Methanol-30water-NPT-pos-1_06975 FINAL SINGLE POINT ENERGY -115.606219714298 Magnitude (Debye) : 1.82810 O 2.104878 1.559342 -2.166000 H 2.965454 1.978687 -2.390772 C 2.483397 0.340309 -1.467504 H 1.560892 -0.185853 -1.360568 H 3.240503 -0.178337 -2.139536 H 2.988132 0.566953 -0.528823 Methanol-30water-NPT-pos-1_06976 FINAL SINGLE POINT ENERGY -115.606850951794 Magnitude (Debye) : 1.86396 O 2.102607 1.565380 -2.161941 H 2.972128 1.966308 -2.415671 C 2.483447 0.337097 -1.468400 H 1.572900 -0.221436 -1.385637 H 3.228880 -0.164944 -2.132488 H 2.975729 0.553477 -0.519186 Methanol-30water-NPT-pos-1_06977 FINAL SINGLE POINT ENERGY -115.607424430832 Magnitude (Debye) : 1.90322 O 2.101129 1.571378 -2.157987 H 2.971094 1.952304 -2.437598 C 2.484220 0.334530 -1.470353 H 1.583799 -0.260257 -1.407220 H 3.211414 -0.150482 -2.119967 H 2.960749 0.540099 -0.509264 Methanol-30water-NPT-pos-1_06978 FINAL SINGLE POINT ENERGY -115.607161936779 Magnitude (Debye) : 1.93720 O 2.100403 1.577200 -2.154092 H 2.962373 1.937124 -2.456192 C 2.485097 0.332707 -1.472988 H 1.595365 -0.298884 -1.425262 H 3.194437 -0.138040 -2.106590 H 2.942988 0.526968 -0.499705 Methanol-30water-NPT-pos-1_06979 FINAL SINGLE POINT ENERGY -115.606383992750 Magnitude (Debye) : 1.95762 O 2.100214 1.582646 -2.150164 H 2.948571 1.922275 -2.472083 C 2.485361 0.331723 -1.475834 H 1.609353 -0.333617 -1.439790 H 3.185205 -0.131094 -2.097803 H 2.922482 0.514320 -0.491034 Methanol-30water-NPT-pos-1_06980 FINAL SINGLE POINT ENERGY -115.606241948977 Magnitude (Debye) : 1.95970 O 2.100226 1.587480 -2.146065 H 2.934158 1.909859 -2.486794 C 2.484502 0.331597 -1.478553 H 1.626552 -0.361427 -1.450969 H 3.188998 -0.131699 -2.097327 H 2.899611 0.502464 -0.483583 Methanol-30water-NPT-pos-1_06981 FINAL SINGLE POINT ENERGY -115.606884105899 Magnitude (Debye) : 1.94345 O 2.100108 1.591486 -2.141658 H 2.923727 1.901801 -2.502141 C 2.482498 0.332182 -1.481148 H 1.646382 -0.380617 -1.459198 H 3.206160 -0.138703 -2.104616 H 2.875146 0.491759 -0.477456 Methanol-30water-NPT-pos-1_06982 FINAL SINGLE POINT ENERGY -115.607187035518 Magnitude (Debye) : 1.91349 O 2.099692 1.594528 -2.136874 H 2.919567 1.898947 -2.519124 C 2.479810 0.333214 -1.483941 H 1.666897 -0.391125 -1.465156 H 3.232234 -0.148058 -2.115185 H 2.850180 0.482582 -0.472546 Methanol-30water-NPT-pos-1_06983 FINAL SINGLE POINT ENERGY -115.606434523688 Magnitude (Debye) : 1.87790 O 2.099058 1.596594 -2.131770 H 2.920285 1.900636 -2.537076 C 2.477143 0.334464 -1.487335 H 1.685087 -0.394469 -1.469756 H 3.260899 -0.154940 -2.123406 H 2.825956 0.475304 -0.468627 Methanol-30water-NPT-pos-1_06984 FINAL SINGLE POINT ENERGY -115.605171254246 Magnitude (Debye) : 1.84568 O 2.098456 1.597776 -2.126516 H 2.921841 1.905166 -2.553891 C 2.475188 0.335845 -1.491609 H 1.697526 -0.393239 -1.474038 H 3.286614 -0.155571 -2.124850 H 2.803637 0.470245 -0.465499 Methanol-30water-NPT-pos-1_06985 FINAL SINGLE POINT ENERGY -115.604722020524 Magnitude (Debye) : 1.82362 O 2.098147 1.598216 -2.121323 H 2.919959 1.910702 -2.567122 C 2.474462 0.337370 -1.496839 H 1.701419 -0.390090 -1.479032 H 3.305755 -0.147908 -2.117155 H 2.784100 0.467608 -0.463132 Methanol-30water-NPT-pos-1_06986 FINAL SINGLE POINT ENERGY -115.605845479703 Magnitude (Debye) : 1.81366 O 2.098271 1.598056 -2.116368 H 2.912017 1.916005 -2.575063 C 2.475185 0.339064 -1.502897 H 1.695766 -0.386524 -1.485628 H 3.316891 -0.131706 -2.100086 H 2.767796 0.467424 -0.461716 Methanol-30water-NPT-pos-1_06987 FINAL SINGLE POINT ENERGY -115.607851647536 Magnitude (Debye) : 1.81229 O 2.098796 1.597407 -2.111748 H 2.897876 1.920774 -2.577371 C 2.477209 0.340905 -1.509464 H 1.681968 -0.382243 -1.494491 H 3.320941 -0.108438 -2.075434 H 2.754722 0.469524 -0.461581 Methanol-30water-NPT-pos-1_06988 FINAL SINGLE POINT ENERGY -115.609099369925 Magnitude (Debye) : 1.81243 O 2.099524 1.596338 -2.107464 H 2.879900 1.925714 -2.575233 C 2.480034 0.342868 -1.516071 H 1.663391 -0.375575 -1.506004 H 3.321369 -0.081172 -2.046875 H 2.744489 0.473563 -0.463011 Methanol-30water-NPT-pos-1_06989 FINAL SINGLE POINT ENERGY -115.608740601126 Magnitude (Debye) : 1.80683 O 2.100137 1.594887 -2.103442 H 2.862262 1.932341 -2.571050 C 2.482904 0.344982 -1.522168 H 1.644185 -0.364639 -1.520268 H 3.323954 -0.054177 -2.019474 H 2.736476 0.479075 -0.466026 Methanol-30water-NPT-pos-1_06990 FINAL SINGLE POINT ENERGY -115.607869230418 Magnitude (Debye) : 1.79125 O 2.100316 1.593094 -2.099595 H 2.849342 1.942374 -2.567458 C 2.485049 0.347341 -1.527258 H 1.628062 -0.348418 -1.537141 H 3.335070 -0.031775 -1.998285 H 2.730008 0.485524 -0.470245 Methanol-30water-NPT-pos-1_06991 FINAL SINGLE POINT ENERGY -115.607870157127 Magnitude (Debye) : 1.76521 O 2.099886 1.591058 -2.095913 H 2.843505 1.956730 -2.565860 C 2.486042 0.350001 -1.531084 H 1.617465 -0.327358 -1.556307 H 3.358032 -0.016519 -1.986128 H 2.724519 0.492335 -0.474910 Methanol-30water-NPT-pos-1_06992 FINAL SINGLE POINT ENERGY -115.608070706801 Magnitude (Debye) : 1.73105 O 2.098899 1.588987 -2.092525 H 2.843775 1.974742 -2.565475 C 2.486074 0.352908 -1.533724 H 1.613155 -0.303473 -1.577362 H 3.390225 -0.008093 -1.982299 H 2.719646 0.498897 -0.479069 Methanol-30water-NPT-pos-1_06993 FINAL SINGLE POINT ENERGY -115.607095401404 Magnitude (Debye) : 1.69356 O 2.097583 1.587175 -2.089666 H 2.846680 1.994387 -2.563831 C 2.485839 0.355951 -1.535469 H 1.614189 -0.280058 -1.599870 H 3.424457 -0.004161 -1.983659 H 2.715218 0.504576 -0.481844 Methanol-30water-NPT-pos-1_06994 FINAL SINGLE POINT ENERGY -115.605235047005 Magnitude (Debye) : 1.65961 O 2.096197 1.585936 -2.087584 H 2.848391 2.013312 -2.558209 C 2.486184 0.359053 -1.536632 H 1.618397 -0.261034 -1.623398 H 3.452859 -0.002030 -1.986723 H 2.711151 0.508729 -0.482686 Methanol-30water-NPT-pos-1_06995 FINAL SINGLE POINT ENERGY -115.604041770118 Magnitude (Debye) : 1.63637 O 2.094916 1.585524 -2.086456 H 2.846459 2.029825 -2.546851 C 2.487799 0.362184 -1.537432 H 1.623434 -0.249934 -1.647489 H 3.469672 0.000353 -1.988914 H 2.707330 0.510749 -0.481523 Methanol-30water-NPT-pos-1_06996 FINAL SINGLE POINT ENERGY -115.604561922675 Magnitude (Debye) : 1.62893 O 2.093778 1.586078 -2.086342 H 2.840554 2.043455 -2.529469 C 2.491023 0.365302 -1.537982 H 1.628118 -0.248796 -1.671551 H 3.472198 0.004134 -1.988908 H 2.703533 0.510114 -0.478737 Methanol-30water-NPT-pos-1_06997 FINAL SINGLE POINT ENERGY -115.606335915286 Magnitude (Debye) : 1.63852 O 2.092675 1.587592 -2.087170 H 2.832486 2.055104 -2.507200 C 2.495761 0.368316 -1.538313 H 1.633210 -0.257487 -1.694705 H 3.460922 0.009542 -1.986625 H 2.699433 0.506454 -0.475011 Methanol-30water-NPT-pos-1_06998 FINAL SINGLE POINT ENERGY -115.607986303717 Magnitude (Debye) : 1.66183 O 2.091390 1.589924 -2.088768 H 2.825639 2.066799 -2.482126 C 2.501512 0.371112 -1.538398 H 1.641003 -0.273911 -1.715790 H 3.439511 0.015875 -1.983241 H 2.694681 0.499614 -0.471096 Methanol-30water-NPT-pos-1_06999 FINAL SINGLE POINT ENERGY -115.608563004042 Magnitude (Debye) : 1.69176 O 2.089690 1.592855 -2.090935 H 2.823649 2.080886 -2.456352 C 2.507497 0.373614 -1.538159 H 1.654051 -0.294891 -1.733577 H 3.414617 0.021517 -1.981146 H 2.689013 0.489694 -0.467595 Methanol-30water-NPT-pos-1_07000 FINAL SINGLE POINT ENERGY -115.608410712252 Magnitude (Debye) : 1.71969 O 2.087455 1.596185 -2.093512 H 2.828491 2.098723 -2.430929 C 2.512849 0.375832 -1.537488 H 1.673964 -0.317173 -1.747077 H 3.394717 0.024278 -1.983505 H 2.682362 0.477051 -0.464825 Methanol-30water-NPT-pos-1_07001 FINAL SINGLE POINT ENERGY -115.608594227230 Magnitude (Debye) : 1.73827 O 2.084766 1.599810 -2.096432 H 2.839151 2.119676 -2.405370 C 2.516911 0.377824 -1.536329 H 1.700776 -0.338198 -1.755799 H 3.387089 0.022493 -1.992891 H 2.674930 0.462271 -0.462791 Methanol-30water-NPT-pos-1_07002 FINAL SINGLE POINT ENERGY -115.609162418216 Magnitude (Debye) : 1.74383 O 2.081871 1.603720 -2.099685 H 2.852119 2.141352 -2.378201 C 2.519561 0.379595 -1.534821 H 1.732870 -0.356561 -1.759898 H 3.393996 0.016508 -2.009340 H 2.667217 0.446123 -0.461245 Methanol-30water-NPT-pos-1_07003 FINAL SINGLE POINT ENERGY -115.609074787383 Magnitude (Debye) : 1.73803 O 2.079074 1.607926 -2.103263 H 2.863213 2.160863 -2.348003 C 2.521260 0.381065 -1.533321 H 1.767295 -0.372175 -1.760186 H 3.411765 0.009073 -2.029728 H 2.659952 0.429515 -0.459827 Methanol-30water-NPT-pos-1_07004 FINAL SINGLE POINT ENERGY -115.607914759728 Magnitude (Debye) : 1.72798 O 2.076617 1.612396 -2.107119 H 2.869278 2.176038 -2.314133 C 2.522769 0.382152 -1.532269 H 1.800358 -0.386089 -1.758000 H 3.433749 0.004029 -2.049304 H 2.653945 0.413448 -0.458241 Methanol-30water-NPT-pos-1_07005 FINAL SINGLE POINT ENERGY -115.606517643398 Magnitude (Debye) : 1.72357 O 2.074625 1.617014 -2.111156 H 2.869055 2.186123 -2.276856 C 2.524803 0.382841 -1.532025 H 1.828482 -0.399846 -1.754896 H 3.453752 0.004728 -2.063690 H 2.649895 0.398947 -0.456433 Methanol-30water-NPT-pos-1_07006 FINAL SINGLE POINT ENERGY -115.605862255881 Magnitude (Debye) : 1.73304 O 2.073081 1.621575 -2.115237 H 2.863370 2.191963 -2.237108 C 2.527825 0.383167 -1.532794 H 1.849169 -0.414496 -1.752244 H 3.467668 0.013235 -2.069967 H 2.648240 0.386986 -0.454685 Methanol-30water-NPT-pos-1_07007 FINAL SINGLE POINT ENERGY -115.606174567644 Magnitude (Debye) : 1.75960 O 2.071847 1.625805 -2.119209 H 2.854752 2.195772 -2.196098 C 2.531966 0.383150 -1.534636 H 1.861672 -0.429713 -1.750894 H 3.473843 0.030161 -2.066972 H 2.649074 0.378405 -0.453569 Methanol-30water-NPT-pos-1_07008 FINAL SINGLE POINT ENERGY -115.606983371876 Magnitude (Debye) : 1.80024 O 2.070732 1.629414 -2.122938 H 2.846457 2.200413 -2.154850 C 2.537032 0.382780 -1.537485 H 1.866997 -0.443666 -1.751104 H 3.473103 0.054707 -2.055321 H 2.652156 0.373845 -0.453754 Methanol-30water-NPT-pos-1_07009 FINAL SINGLE POINT ENERGY -115.607499287933 Magnitude (Debye) : 1.84708 O 2.069592 1.632177 -2.126331 H 2.840901 2.208199 -2.113930 C 2.542561 0.382070 -1.541160 H 1.867286 -0.453733 -1.752741 H 3.468814 0.084789 -2.037376 H 2.656966 0.373708 -0.455749 Methanol-30water-NPT-pos-1_07010 FINAL SINGLE POINT ENERGY -115.607224932404 Magnitude (Debye) : 1.89025 O 2.068425 1.634015 -2.129338 H 2.838225 2.219730 -2.073560 C 2.547908 0.381112 -1.545383 H 1.865000 -0.457551 -1.755562 H 3.466682 0.117342 -2.016993 H 2.662793 0.378144 -0.459681 Methanol-30water-NPT-pos-1_07011 FINAL SINGLE POINT ENERGY -115.606546235420 Magnitude (Debye) : 1.92112 O 2.067377 1.635005 -2.131928 H 2.836173 2.233661 -2.034015 C 2.552404 0.380090 -1.549841 H 1.862267 -0.453846 -1.759446 H 3.473388 0.149039 -1.998594 H 2.668840 0.387056 -0.465209 Methanol-30water-NPT-pos-1_07012 FINAL SINGLE POINT ENERGY -115.606409164761 Magnitude (Debye) : 1.93483 O 2.066663 1.635318 -2.134076 H 2.831414 2.247588 -1.995895 C 2.555638 0.379233 -1.554315 H 1.860460 -0.442881 -1.764513 H 3.493378 0.177391 -1.985366 H 2.674339 0.400110 -0.471602 Methanol-30water-NPT-pos-1_07013 FINAL SINGLE POINT ENERGY -115.606813435320 Magnitude (Debye) : 1.93104 O 2.066466 1.635134 -2.135764 H 2.821162 2.259280 -1.960070 C 2.557738 0.378769 -1.558790 H 1.859980 -0.426533 -1.771145 H 3.525550 0.201424 -1.977736 H 2.678652 0.416747 -0.477996 Methanol-30water-NPT-pos-1_07014 FINAL SINGLE POINT ENERGY -115.606862896792 Magnitude (Debye) : 1.91343 O 2.066874 1.634581 -2.136999 H 2.804143 2.267549 -1.927378 C 2.559346 0.378941 -1.563396 H 1.860268 -0.407991 -1.779916 H 3.563434 0.221272 -1.973736 H 2.681301 0.436191 -0.483699 Methanol-30water-NPT-pos-1_07015 FINAL SINGLE POINT ENERGY -115.606306147391 Magnitude (Debye) : 1.88813 O 2.067856 1.633709 -2.137817 H 2.780860 2.272636 -1.898280 C 2.561287 0.380012 -1.568263 H 1.860193 -0.390990 -1.791393 H 3.598705 0.237322 -1.970729 H 2.681928 0.457456 -0.488429 Methanol-30water-NPT-pos-1_07016 FINAL SINGLE POINT ENERGY -115.605787176083 Magnitude (Debye) : 1.86156 O 2.069265 1.632484 -2.138297 H 2.753359 2.276195 -1.872611 C 2.564226 0.382209 -1.573423 H 1.858865 -0.378652 -1.805848 H 3.624467 0.249771 -1.966723 H 2.680251 0.479361 -0.492359 Methanol-30water-NPT-pos-1_07017 FINAL SINGLE POINT ENERGY -115.605912887946 Magnitude (Debye) : 1.83868 O 2.070888 1.630820 -2.138563 H 2.724617 2.280882 -1.849569 C 2.568491 0.385627 -1.578822 H 1.856541 -0.372379 -1.822959 H 3.636716 0.258591 -1.960780 H 2.676053 0.500587 -0.495966 Methanol-30water-NPT-pos-1_07018 FINAL SINGLE POINT ENERGY -115.606753256755 Magnitude (Debye) : 1.82192 O 2.072509 1.628641 -2.138765 H 2.697481 2.289367 -1.828039 C 2.574024 0.390192 -1.584358 H 1.854921 -0.371505 -1.841716 H 3.634679 0.263619 -1.953010 H 2.669212 0.519765 -0.499775 Methanol-30water-NPT-pos-1_07019 FINAL SINGLE POINT ENERGY -115.607735321050 Magnitude (Debye) : 1.81075 O 2.074000 1.625971 -2.139047 H 2.673431 2.302965 -1.807259 C 2.580436 0.395697 -1.589892 H 1.856555 -0.373917 -1.860636 H 3.620868 0.264611 -1.944479 H 2.659755 0.535593 -0.504112 Methanol-30water-NPT-pos-1_07020 FINAL SINGLE POINT ENERGY -115.608028467721 Magnitude (Debye) : 1.80152 O 2.075351 1.622990 -2.139509 H 2.652010 2.320740 -1.787396 C 2.587094 0.401891 -1.595245 H 1.863799 -0.377139 -1.878170 H 3.601011 0.261252 -1.937120 H 2.647893 0.546958 -0.508970 Methanol-30water-NPT-pos-1_07021 FINAL SINGLE POINT ENERGY -115.607520095152 Magnitude (Debye) : 1.78865 O 2.076634 1.620006 -2.140200 H 2.631453 2.339856 -1.769543 C 2.593247 0.408545 -1.600192 H 1.877945 -0.379260 -1.893087 H 3.583275 0.253182 -1.933419 H 2.634053 0.553029 -0.514008 Methanol-30water-NPT-pos-1_07022 FINAL SINGLE POINT ENERGY -115.607259901858 Magnitude (Debye) : 1.76671 O 2.077933 1.617361 -2.141151 H 2.609918 2.356911 -1.755128 C 2.598259 0.415488 -1.604511 H 1.898810 -0.379479 -1.904747 H 3.575748 0.240239 -1.935565 H 2.618897 0.553327 -0.518661 Methanol-30water-NPT-pos-1_07023 FINAL SINGLE POINT ENERGY -115.608088083533 Magnitude (Debye) : 1.73281 O 2.079286 1.615335 -2.142403 H 2.586408 2.369299 -1.745221 C 2.601934 0.422580 -1.608080 H 1.924746 -0.378276 -1.913231 H 3.582371 0.223061 -1.944117 H 2.603314 0.547757 -0.522323 Methanol-30water-NPT-pos-1_07024 FINAL SINGLE POINT ENERGY -115.609196421381 Magnitude (Debye) : 1.68850 O 2.080667 1.614074 -2.144016 H 2.561093 2.376031 -1.740070 C 2.604666 0.429661 -1.610927 H 1.952992 -0.377231 -1.919314 H 3.600612 0.203656 -1.957262 H 2.588358 0.536610 -0.524523 Methanol-30water-NPT-pos-1_07025 FINAL SINGLE POINT ENERGY -115.609412786971 Magnitude (Debye) : 1.64041 O 2.081982 1.613567 -2.146073 H 2.535243 2.378029 -1.738917 C 2.607206 0.436527 -1.613179 H 1.980357 -0.378439 -1.924228 H 3.623591 0.185155 -1.971579 H 2.575116 0.520546 -0.525078 Methanol-30water-NPT-pos-1_07026 FINAL SINGLE POINT ENERGY -115.608695941089 Magnitude (Debye) : 1.59829 O 2.083094 1.613664 -2.148676 H 2.510919 2.377912 -1.740106 C 2.610283 0.442943 -1.614975 H 2.004118 -0.383542 -1.929239 H 3.644078 0.170883 -1.983514 H 2.564561 0.500539 -0.524194 Methanol-30water-NPT-pos-1_07027 FINAL SINGLE POINT ENERGY -115.607871282484 Magnitude (Debye) : 1.57125 O 2.083865 1.614132 -2.151920 H 2.490360 2.379109 -1.741559 C 2.614351 0.448629 -1.616425 H 2.022793 -0.392734 -1.935174 H 3.656958 0.163534 -1.990366 H 2.557427 0.477795 -0.522472 Methanol-30water-NPT-pos-1_07028 FINAL SINGLE POINT ENERGY -115.607649169492 Magnitude (Debye) : 1.56451 O 2.084204 1.614757 -2.155847 H 2.475152 2.384268 -1.741644 C 2.619530 0.453265 -1.617606 H 2.036363 -0.404400 -1.942180 H 3.659939 0.164769 -1.990658 H 2.554128 0.453669 -0.520782 Methanol-30water-NPT-pos-1_07029 FINAL SINGLE POINT ENERGY -115.607993784139 Magnitude (Debye) : 1.57802 O 2.084099 1.615455 -2.160406 H 2.465582 2.393707 -1.740018 C 2.625645 0.456548 -1.618562 H 2.045866 -0.415681 -1.949847 H 3.653571 0.175073 -1.984219 H 2.554727 0.429570 -0.520024 Methanol-30water-NPT-pos-1_07030 FINAL SINGLE POINT ENERGY -115.608240208567 Magnitude (Debye) : 1.60655 O 2.083618 1.616285 -2.165444 H 2.460690 2.405165 -1.737795 C 2.632291 0.458283 -1.619291 H 2.052744 -0.423555 -1.957554 H 3.641231 0.193728 -1.972201 H 2.558938 0.406880 -0.520837 Methanol-30water-NPT-pos-1_07031 FINAL SINGLE POINT ENERGY -115.607885953786 Magnitude (Debye) : 1.64165 O 2.082868 1.617387 -2.170757 H 2.458948 2.415115 -1.736872 C 2.638882 0.458445 -1.619742 H 2.058337 -0.425818 -1.964808 H 3.629001 0.218902 -1.956994 H 2.566164 0.386869 -0.523365 Methanol-30water-NPT-pos-1_07032 FINAL SINGLE POINT ENERGY -115.607376794591 Magnitude (Debye) : 1.67478 O 2.081945 1.618867 -2.176151 H 2.458996 2.420486 -1.739011 C 2.644743 0.457199 -1.619837 H 2.063615 -0.421642 -1.971464 H 3.624667 0.248073 -1.941761 H 2.575573 0.370618 -0.527145 Methanol-30water-NPT-pos-1_07033 FINAL SINGLE POINT ENERGY -115.607852121107 Magnitude (Debye) : 1.70032 O 2.080915 1.620731 -2.181477 H 2.460085 2.419835 -1.745168 C 2.649347 0.454838 -1.619545 H 2.069086 -0.411743 -1.977824 H 3.634763 0.278934 -1.929293 H 2.586211 0.358956 -0.531191 Methanol-30water-NPT-pos-1_07034 FINAL SINGLE POINT ENERGY -115.609272081072 Magnitude (Debye) : 1.71673 O 2.079795 1.622846 -2.186647 H 2.462253 2.413789 -1.755211 C 2.652629 0.451705 -1.618969 H 2.074775 -0.398275 -1.984629 H 3.660451 0.310220 -1.920605 H 2.597144 0.352419 -0.534263 Methanol-30water-NPT-pos-1_07035 FINAL SINGLE POINT ENERGY -115.610127062237 Magnitude (Debye) : 1.72616 O 2.078561 1.624959 -2.191633 H 2.466306 2.404876 -1.767978 C 2.655086 0.448179 -1.618333 H 2.080301 -0.384421 -1.992922 H 3.696169 0.341541 -1.914632 H 2.607549 0.351228 -0.535295 Methanol-30water-NPT-pos-1_07036 FINAL SINGLE POINT ENERGY -115.609519241531 Magnitude (Debye) : 1.73310 O 2.077170 1.626746 -2.196454 H 2.473549 2.396713 -1.781706 C 2.657497 0.444682 -1.617884 H 2.085146 -0.373599 -2.003724 H 3.732823 0.372496 -1.909341 H 2.616744 0.355298 -0.533821 Methanol-30water-NPT-pos-1_07037 FINAL SINGLE POINT ENERGY -115.608226264820 Magnitude (Debye) : 1.74266 O 2.075583 1.627920 -2.201123 H 2.485147 2.392474 -1.794862 C 2.660542 0.441623 -1.617797 H 2.089169 -0.368355 -2.017535 H 3.761948 0.402180 -1.902965 H 2.624139 0.364239 -0.530225 Methanol-30water-NPT-pos-1_07038 FINAL SINGLE POINT ENERGY -115.607321081198 Magnitude (Debye) : 1.75881 O 2.073812 1.628330 -2.205606 H 2.501325 2.393234 -1.807013 C 2.664594 0.439301 -1.618167 H 2.093098 -0.369421 -2.033873 H 3.777934 0.429304 -1.894554 H 2.629189 0.377367 -0.525676 Methanol-30water-NPT-pos-1_07039 FINAL SINGLE POINT ENERGY -115.607083395628 Magnitude (Debye) : 1.78320 O 2.071938 1.628009 -2.209802 H 2.520951 2.397380 -1.819090 C 2.669675 0.437864 -1.619033 H 2.098557 -0.375573 -2.051208 H 3.778613 0.452521 -1.884036 H 2.631381 0.393732 -0.521758 Methanol-30water-NPT-pos-1_07040 FINAL SINGLE POINT ENERGY -115.607129214243 Magnitude (Debye) : 1.81431 O 2.070086 1.627112 -2.213590 H 2.541910 2.401628 -1.832794 C 2.675502 0.437333 -1.620401 H 2.107524 -0.384373 -2.067373 H 3.765350 0.470711 -1.872157 H 2.630259 0.412191 -0.519974 Methanol-30water-NPT-pos-1_07041 FINAL SINGLE POINT ENERGY -115.606943507986 Magnitude (Debye) : 1.84731 O 2.068379 1.625819 -2.216885 H 2.561954 2.402724 -1.849693 C 2.681547 0.437665 -1.622228 H 2.121588 -0.393239 -2.080210 H 3.743141 0.483215 -1.860398 H 2.625479 0.431509 -0.521324 Methanol-30water-NPT-pos-1_07042 FINAL SINGLE POINT ENERGY -115.606355450305 Magnitude (Debye) : 1.87530 O 2.066896 1.624249 -2.219674 H 2.579457 2.398705 -1.870613 C 2.687080 0.438800 -1.624415 H 2.141380 -0.400298 -2.088134 H 3.720392 0.489994 -1.850812 H 2.616862 0.450471 -0.526056 Methanol-30water-NPT-pos-1_07043 FINAL SINGLE POINT ENERGY -115.606084349687 Magnitude (Debye) : 1.89149 O 2.065654 1.622427 -2.222020 H 2.593827 2.389439 -1.895460 C 2.691316 0.440699 -1.626818 H 2.166343 -0.404867 -2.090483 H 3.707189 0.491614 -1.845532 H 2.604471 0.467984 -0.533630 Methanol-30water-NPT-pos-1_07044 FINAL SINGLE POINT ENERGY -115.607125748523 Magnitude (Debye) : 1.89111 O 2.064605 1.620278 -2.224051 H 2.605627 2.376603 -1.923345 C 2.693758 0.443386 -1.629317 H 2.194790 -0.407618 -2.087649 H 3.710908 0.488942 -1.845780 H 2.588682 0.483160 -0.542874 Methanol-30water-NPT-pos-1_07045 FINAL SINGLE POINT ENERGY -115.608882002159 Magnitude (Debye) : 1.87268 O 2.063661 1.617658 -2.225931 H 2.616392 2.363193 -1.952922 C 2.694558 0.446960 -1.631881 H 2.224236 -0.410409 -2.080984 H 3.731442 0.482772 -1.850893 H 2.570238 0.495359 -0.552277 Methanol-30water-NPT-pos-1_07046 FINAL SINGLE POINT ENERGY -115.609723945979 Magnitude (Debye) : 1.83951 O 2.062720 1.614412 -2.227830 H 2.628015 2.352479 -1.982880 C 2.694464 0.451549 -1.634562 H 2.251969 -0.415646 -2.072388 H 3.761329 0.473827 -1.858475 H 2.550206 0.504192 -0.560370 Methanol-30water-NPT-pos-1_07047 FINAL SINGLE POINT ENERGY -115.609308490584 Magnitude (Debye) : 1.80002 O 2.061719 1.610464 -2.229878 H 2.641709 2.346544 -2.012460 C 2.694362 0.457189 -1.637415 H 2.275758 -0.425143 -2.063610 H 3.790594 0.463017 -1.865565 H 2.529840 0.509481 -0.566116 Methanol-30water-NPT-pos-1_07048 FINAL SINGLE POINT ENERGY -115.608392918483 Magnitude (Debye) : 1.76508 O 2.060681 1.605885 -2.232148 H 2.657116 2.345192 -2.041687 C 2.694901 0.463722 -1.640446 H 2.294402 -0.438923 -2.055583 H 3.811035 0.451507 -1.869666 H 2.510440 0.511216 -0.569221 Methanol-30water-NPT-pos-1_07049 FINAL SINGLE POINT ENERGY -115.607629244975 Magnitude (Debye) : 1.74351 O 2.059705 1.600883 -2.234679 H 2.672322 2.346141 -2.071121 C 2.696370 0.470767 -1.643598 H 2.307780 -0.454844 -2.048250 H 3.817870 0.440590 -1.869195 H 2.493234 0.509536 -0.570186 Methanol-30water-NPT-pos-1_07050 FINAL SINGLE POINT ENERGY -115.607289509458 Magnitude (Debye) : 1.73814 O 2.058917 1.595729 -2.237503 H 2.684794 2.346331 -2.101379 C 2.698740 0.477802 -1.646737 H 2.316424 -0.469373 -2.040972 H 3.809984 0.431511 -1.863583 H 2.479290 0.504751 -0.570092 Methanol-30water-NPT-pos-1_07051 FINAL SINGLE POINT ENERGY -115.607261804401 Magnitude (Debye) : 1.74474 O 2.058407 1.590671 -2.240668 H 2.692474 2.343329 -2.132810 C 2.701712 0.484287 -1.649653 H 2.320998 -0.478961 -2.033132 H 3.789909 0.425293 -1.853261 H 2.469412 0.497384 -0.570171 Methanol-30water-NPT-pos-1_07052 FINAL SINGLE POINT ENERGY -115.607051460622 Magnitude (Debye) : 1.75423 O 2.058186 1.585875 -2.244232 H 2.694486 2.336174 -2.165431 C 2.704750 0.489771 -1.652070 H 2.321965 -0.481182 -2.024568 H 3.763842 0.422566 -1.839601 H 2.464051 0.488176 -0.571367 Methanol-30water-NPT-pos-1_07053 FINAL SINGLE POINT ENERGY -115.606409760170 Magnitude (Debye) : 1.75732 O 2.058181 1.581412 -2.248256 H 2.691432 2.325654 -2.199024 C 2.707135 0.493972 -1.653690 H 2.319496 -0.475352 -2.015735 H 3.741067 0.423442 -1.824684 H 2.463232 0.478060 -0.573986 Methanol-30water-NPT-pos-1_07054 FINAL SINGLE POINT ENERGY -115.606132485974 Magnitude (Debye) : 1.74861 O 2.058250 1.577257 -2.252792 H 2.685304 2.314101 -2.233301 C 2.708167 0.496793 -1.654265 H 2.313527 -0.462671 -2.007664 H 3.731366 0.427566 -1.810714 H 2.466567 0.468104 -0.577535 Methanol-30water-NPT-pos-1_07055 FINAL SINGLE POINT ENERGY -115.607030806859 Magnitude (Debye) : 1.72779 O 2.058217 1.573328 -2.257866 H 2.678883 2.304645 -2.268057 C 2.707560 0.498296 -1.653676 H 2.303884 -0.445964 -2.001791 H 3.739914 0.434438 -1.799129 H 2.473343 0.459415 -0.580784 Methanol-30water-NPT-pos-1_07056 FINAL SINGLE POINT ENERGY -115.608315666927 Magnitude (Debye) : 1.69879 O 2.057941 1.569556 -2.263464 H 2.674588 2.299861 -2.303215 C 2.705700 0.498641 -1.651962 H 2.290469 -0.428997 -1.999618 H 3.763554 0.443648 -1.790135 H 2.482665 0.453026 -0.582105 Methanol-30water-NPT-pos-1_07057 FINAL SINGLE POINT ENERGY -115.608702990875 Magnitude (Debye) : 1.66869 O 2.057376 1.565956 -2.269532 H 2.673256 2.300325 -2.338689 C 2.703418 0.498031 -1.649266 H 2.273527 -0.415340 -2.002221 H 3.792961 0.454694 -1.783166 H 2.493598 0.449769 -0.580027 Methanol-30water-NPT-pos-1_07058 FINAL SINGLE POINT ENERGY -115.608091830320 Magnitude (Debye) : 1.64591 O 2.056600 1.562663 -2.275998 H 2.673773 2.304175 -2.374154 C 2.701520 0.496632 -1.645770 H 2.253987 -0.407059 -2.009697 H 3.818007 0.466734 -1.777612 H 2.505269 0.450177 -0.573861 Methanol-30water-NPT-pos-1_07059 FINAL SINGLE POINT ENERGY -115.607237091596 Magnitude (Debye) : 1.63705 O 2.055762 1.559863 -2.282792 H 2.673906 2.308097 -2.408955 C 2.700483 0.494528 -1.641656 H 2.233645 -0.404001 -2.020868 H 3.831286 0.478650 -1.773164 H 2.516899 0.454438 -0.564083 Methanol-30water-NPT-pos-1_07060 FINAL SINGLE POINT ENERGY -115.606834266633 Magnitude (Debye) : 1.64439 O 2.055004 1.557708 -2.289846 H 2.671593 2.308906 -2.442271 C 2.700405 0.491727 -1.637093 H 2.214936 -0.404194 -2.033466 H 3.829192 0.489259 -1.769858 H 2.527783 0.462413 -0.552261 Methanol-30water-NPT-pos-1_07061 FINAL SINGLE POINT ENERGY -115.607011913390 Magnitude (Debye) : 1.66520 O 2.054403 1.556244 -2.297082 H 2.665895 2.304732 -2.473380 C 2.701058 0.488233 -1.632225 H 2.200333 -0.405035 -2.044744 H 3.812012 0.497516 -1.768036 H 2.537255 0.473688 -0.540563 Methanol-30water-NPT-pos-1_07062 FINAL SINGLE POINT ENERGY -115.607187727816 Magnitude (Debye) : 1.69328 O 2.053945 1.555393 -2.304409 H 2.657401 2.295560 -2.501930 C 2.701949 0.484117 -1.627164 H 2.191708 -0.404445 -2.052164 H 3.783941 0.502646 -1.768331 H 2.544677 0.487649 -0.531100 Methanol-30water-NPT-pos-1_07063 FINAL SINGLE POINT ENERGY -115.606606434562 Magnitude (Debye) : 1.72150 O 2.053529 1.554967 -2.311725 H 2.648168 2.283172 -2.528100 C 2.702382 0.479544 -1.621993 H 2.189887 -0.401578 -2.053913 H 3.752905 0.504236 -1.771678 H 2.549475 0.503583 -0.525352 Methanol-30water-NPT-pos-1_07064 FINAL SINGLE POINT ENERGY -115.605535902026 Magnitude (Debye) : 1.74416 O 2.053002 1.554716 -2.318922 H 2.641186 2.270506 -2.552551 C 2.701590 0.474788 -1.616765 H 2.194438 -0.397102 -2.049206 H 3.729101 0.502248 -1.779182 H 2.551222 0.520766 -0.523840 Methanol-30water-NPT-pos-1_07065 FINAL SINGLE POINT ENERGY -115.605333523969 Magnitude (Debye) : 1.75767 O 2.052222 1.554397 -2.325899 H 2.639262 2.260303 -2.576103 C 2.699046 0.470216 -1.611535 H 2.203671 -0.393172 -2.038390 H 3.720887 0.496904 -1.791592 H 2.549729 0.538564 -0.526032 Methanol-30water-NPT-pos-1_07066 FINAL SINGLE POINT ENERGY -115.606176827884 Magnitude (Debye) : 1.76052 O 2.051131 1.553868 -2.332589 H 2.643694 2.253539 -2.599135 C 2.694847 0.466274 -1.606427 H 2.214944 -0.393038 -2.022795 H 3.729612 0.488467 -1.808385 H 2.545113 0.556501 -0.530492 Methanol-30water-NPT-pos-1_07067 FINAL SINGLE POINT ENERGY -115.606671298498 Magnitude (Debye) : 1.75440 O 2.049798 1.553122 -2.338978 H 2.653607 2.248753 -2.621175 C 2.689712 0.463406 -1.601673 H 2.225352 -0.400040 -2.004218 H 3.748796 0.477201 -1.827375 H 2.537794 0.574292 -0.535242 Methanol-30water-NPT-pos-1_07068 FINAL SINGLE POINT ENERGY -115.606257633115 Magnitude (Debye) : 1.74534 O 2.048386 1.552235 -2.345103 H 2.666555 2.242906 -2.641083 C 2.684542 0.461909 -1.597586 H 2.232712 -0.416009 -1.984060 H 3.768663 0.463542 -1.845433 H 2.528413 0.591801 -0.538346 Methanol-30water-NPT-pos-1_07069 FINAL SINGLE POINT ENERGY -115.605671657331 Magnitude (Debye) : 1.74163 O 2.047073 1.551282 -2.351010 H 2.679824 2.233007 -2.657649 C 2.679981 0.461816 -1.594474 H 2.236286 -0.439857 -1.962635 H 3.780822 0.448198 -1.859586 H 2.517738 0.608929 -0.538606 Methanol-30water-NPT-pos-1_07070 FINAL SINGLE POINT ENERGY -115.605682501320 Magnitude (Debye) : 1.74971 O 2.045987 1.550261 -2.356726 H 2.691541 2.217348 -2.670174 C 2.676274 0.462895 -1.592539 H 2.236694 -0.467572 -1.939250 H 3.780272 0.432084 -1.867713 H 2.506610 0.625495 -0.536058 Methanol-30water-NPT-pos-1_07071 FINAL SINGLE POINT ENERGY -115.606355824849 Magnitude (Debye) : 1.77104 O 2.045169 1.549082 -2.362238 H 2.701267 2.196010 -2.678768 C 2.673315 0.464776 -1.591804 H 2.235144 -0.493728 -1.912950 H 3.765752 0.416179 -1.868827 H 2.495915 0.641199 -0.531950 Methanol-30water-NPT-pos-1_07072 FINAL SINGLE POINT ENERGY -115.607094220700 Magnitude (Debye) : 1.80160 O 2.044578 1.547583 -2.367500 H 2.710088 2.170768 -2.684390 C 2.670734 0.467105 -1.592097 H 2.232643 -0.513346 -1.883253 H 3.739717 0.401355 -1.863182 H 2.486511 0.655686 -0.528206 Methanol-30water-NPT-pos-1_07073 FINAL SINGLE POINT ENERGY -115.607126469759 Magnitude (Debye) : 1.83397 O 2.044112 1.545577 -2.372452 H 2.720198 2.144460 -2.688617 C 2.667952 0.469642 -1.593084 H 2.229553 -0.523181 -1.850492 H 3.708282 0.388199 -1.852277 H 2.479129 0.668695 -0.526645 Methanol-30water-NPT-pos-1_07074 FINAL SINGLE POINT ENERGY -115.606379483653 Magnitude (Debye) : 1.86035 O 2.043665 1.542919 -2.377046 H 2.733827 2.119847 -2.693093 C 2.664248 0.472302 -1.594338 H 2.225466 -0.522289 -1.815809 H 3.680506 0.376852 -1.838623 H 2.474276 0.680201 -0.528320 Methanol-30water-NPT-pos-1_07075 FINAL SINGLE POINT ENERGY -115.605892874132 Magnitude (Debye) : 1.87501 O 2.043212 1.539580 -2.381285 H 2.751793 2.098380 -2.698797 C 2.658968 0.475149 -1.595443 H 2.219249 -0.512118 -1.780963 H 3.665685 0.367047 -1.824938 H 2.472178 0.690529 -0.533134 Methanol-30water-NPT-pos-1_07076 FINAL SINGLE POINT ENERGY -115.606320931151 Magnitude (Debye) : 1.87500 O 2.042855 1.535663 -2.385239 H 2.772641 2.079699 -2.705648 C 2.651900 0.478339 -1.596120 H 2.209267 -0.496188 -1.748047 H 3.668433 0.358532 -1.812885 H 2.472808 0.700390 -0.539794 Methanol-30water-NPT-pos-1_07077 FINAL SINGLE POINT ENERGY -115.606775720485 Magnitude (Debye) : 1.86057 O 2.042796 1.531361 -2.389026 H 2.793169 2.062299 -2.712772 C 2.643510 0.482031 -1.596285 H 2.193784 -0.479229 -1.719107 H 3.685426 0.351544 -1.802426 H 2.475959 0.710797 -0.546141 Methanol-30water-NPT-pos-1_07078 FINAL SINGLE POINT ENERGY -115.606493814229 Magnitude (Debye) : 1.83594 O 2.043248 1.526876 -2.392771 H 2.809892 2.044698 -2.719174 C 2.634687 0.486288 -1.595977 H 2.171604 -0.465589 -1.695725 H 3.707715 0.346690 -1.792533 H 2.481317 0.722831 -0.549834 Methanol-30water-NPT-pos-1_07079 FINAL SINGLE POINT ENERGY -115.606024683659 Magnitude (Debye) : 1.80865 O 2.044350 1.522361 -2.396565 H 2.820427 2.026275 -2.724330 C 2.626270 0.491017 -1.595225 H 2.142804 -0.457380 -1.678701 H 3.725752 0.344444 -1.782284 H 2.488511 0.737294 -0.549254 Methanol-30water-NPT-pos-1_07080 FINAL SINGLE POINT ENERGY -115.606059734242 Magnitude (Debye) : 1.78668 O 2.046120 1.517898 -2.400453 H 2.824248 2.007564 -2.728495 C 2.618754 0.495951 -1.593970 H 2.109111 -0.453568 -1.667989 H 3.732617 0.344813 -1.771392 H 2.497112 0.754410 -0.544226 Methanol-30water-NPT-pos-1_07081 FINAL SINGLE POINT ENERGY -115.606610072013 Magnitude (Debye) : 1.77540 O 2.048455 1.513502 -2.404432 H 2.822831 1.990166 -2.732733 C 2.612252 0.500737 -1.592050 H 2.073525 -0.450803 -1.662872 H 3.725015 0.347289 -1.760228 H 2.506594 0.773722 -0.536120 Methanol-30water-NPT-pos-1_07082 FINAL SINGLE POINT ENERGY -115.607266054227 Magnitude (Debye) : 1.77572 O 2.051154 1.509154 -2.408468 H 2.819152 1.976307 -2.738660 C 2.606579 0.505074 -1.589242 H 2.039417 -0.445227 -1.662204 H 3.703360 0.350893 -1.749695 H 2.516273 0.794249 -0.527279 Methanol-30water-NPT-pos-1_07083 FINAL SINGLE POINT ENERGY -115.607600731442 Magnitude (Debye) : 1.78399 O 2.053995 1.504842 -2.412525 H 2.816456 1.968047 -2.747872 C 2.601320 0.508805 -1.585328 H 2.009633 -0.434016 -1.664620 H 3.671722 0.354208 -1.741104 H 2.525316 0.814791 -0.520115 Methanol-30water-NPT-pos-1_07084 FINAL SINGLE POINT ENERGY -115.607391188670 Magnitude (Debye) : 1.79321 O 2.056825 1.500628 -2.416605 H 2.816550 1.966296 -2.761153 C 2.595890 0.511948 -1.580142 H 1.985903 -0.416174 -1.668702 H 3.637523 0.355419 -1.736023 H 2.532820 0.834243 -0.516342 Methanol-30water-NPT-pos-1_07085 FINAL SINGLE POINT ENERGY -115.606963042685 Magnitude (Debye) : 1.79534 O 2.059628 1.496667 -2.420774 H 2.818768 1.970239 -2.777960 C 2.589662 0.514678 -1.573610 H 1.968548 -0.392760 -1.673107 H 3.610020 0.352531 -1.736002 H 2.537970 0.851835 -0.516536 Methanol-30water-NPT-pos-1_07086 FINAL SINGLE POINT ENERGY -115.607087838074 Magnitude (Debye) : 1.78394 O 2.062498 1.493188 -2.425153 H 2.820517 1.977687 -2.796610 C 2.582258 0.517267 -1.565790 H 1.956420 -0.366755 -1.676700 H 3.596548 0.343938 -1.742002 H 2.540212 0.867258 -0.520041 Methanol-30water-NPT-pos-1_07087 FINAL SINGLE POINT ENERGY -115.607735731619 Magnitude (Debye) : 1.75620 O 2.065550 1.490414 -2.429863 H 2.818879 1.986064 -2.815034 C 2.573883 0.519994 -1.556922 H 1.947148 -0.342553 -1.678663 H 3.598100 0.329213 -1.753628 H 2.539375 0.880690 -0.525119 Methanol-30water-NPT-pos-1_07088 FINAL SINGLE POINT ENERGY -115.608018413572 Magnitude (Debye) : 1.71473 O 2.068839 1.488495 -2.434980 H 2.812048 1.993350 -2.831554 C 2.565304 0.523051 -1.547426 H 1.937846 -0.324827 -1.678484 H 3.608761 0.309419 -1.768841 H 2.535684 0.892694 -0.529344 Methanol-30water-NPT-pos-1_07089 FINAL SINGLE POINT ENERGY -115.607707548504 Magnitude (Debye) : 1.66788 O 2.072320 1.487466 -2.440500 H 2.800047 1.998630 -2.845374 C 2.557427 0.526481 -1.537837 H 1.926322 -0.316790 -1.675783 H 3.619721 0.286587 -1.784579 H 2.529653 0.903993 -0.530257 Methanol-30water-NPT-pos-1_07090 FINAL SINGLE POINT ENERGY -115.607266564057 Magnitude (Debye) : 1.62700 O 2.075852 1.487241 -2.446330 H 2.784812 2.002259 -2.856744 C 2.550887 0.530143 -1.528679 H 1.912197 -0.318656 -1.670054 H 3.623420 0.262946 -1.797721 H 2.521918 0.915123 -0.526231 Methanol-30water-NPT-pos-1_07091 FINAL SINGLE POINT ENERGY -115.606987975124 Magnitude (Debye) : 1.60176 O 2.079221 1.487635 -2.452306 H 2.769691 2.005645 -2.866806 C 2.545904 0.533766 -1.520360 H 1.897017 -0.327532 -1.660606 H 3.615373 0.240405 -1.805770 H 2.513115 0.926124 -0.517215 Methanol-30water-NPT-pos-1_07092 FINAL SINGLE POINT ENERGY -115.606948952376 Magnitude (Debye) : 1.59621 O 2.082206 1.488422 -2.458227 H 2.758328 2.010549 -2.877011 C 2.542343 0.537066 -1.513095 H 1.883265 -0.338809 -1.646792 H 3.594472 0.220284 -1.807201 H 2.503820 0.936457 -0.504878 Methanol-30water-NPT-pos-1_07093 FINAL SINGLE POINT ENERGY -115.607036079300 Magnitude (Debye) : 1.60758 O 2.084660 1.489413 -2.463917 H 2.753113 2.017958 -2.888212 C 2.539827 0.539859 -1.506892 H 1.873120 -0.347903 -1.628313 H 3.562878 0.203132 -1.801634 H 2.494557 0.945243 -0.492014 Methanol-30water-NPT-pos-1_07094 FINAL SINGLE POINT ENERGY -115.606764312526 Magnitude (Debye) : 1.62783 O 2.086571 1.490526 -2.469282 H 2.754102 2.027205 -2.899933 C 2.537799 0.542122 -1.501592 H 1.867678 -0.351435 -1.605388 H 3.525911 0.188526 -1.789915 H 2.485819 0.951676 -0.481539 Methanol-30water-NPT-pos-1_07095 FINAL SINGLE POINT ENERGY -115.605784111749 Magnitude (Debye) : 1.64734 O 2.088054 1.491781 -2.474310 H 2.759279 2.036120 -2.910503 C 2.535583 0.544004 -1.496937 H 1.866649 -0.347775 -1.578754 H 3.491551 0.174980 -1.774020 H 2.478065 0.955411 -0.475588 Methanol-30water-NPT-pos-1_07096 FINAL SINGLE POINT ENERGY -115.604762060808 Magnitude (Debye) : 1.65886 O 2.089277 1.493233 -2.479027 H 2.765881 2.042102 -2.917920 C 2.532535 0.545793 -1.492663 H 1.868381 -0.337216 -1.549583 H 3.468554 0.160369 -1.756471 H 2.471721 0.956807 -0.474928 Methanol-30water-NPT-pos-1_07097 FINAL SINGLE POINT ENERGY -115.604747486870 Magnitude (Debye) : 1.65945 O 2.090385 1.494903 -2.483438 H 2.771742 2.043246 -2.920766 C 2.528333 0.547796 -1.488638 H 1.870119 -0.321863 -1.519335 H 3.462648 0.143273 -1.739175 H 2.467175 0.956997 -0.478757 Methanol-30water-NPT-pos-1_07098 FINAL SINGLE POINT ENERGY -115.605420747199 Magnitude (Debye) : 1.65057 O 2.091460 1.496732 -2.487497 H 2.776081 2.038985 -2.918715 C 2.523221 0.550186 -1.484950 H 1.868569 -0.305125 -1.489568 H 3.473102 0.124496 -1.722466 H 2.464786 0.957767 -0.484890 Methanol-30water-NPT-pos-1_07099 FINAL SINGLE POINT ENERGY -115.605703281721 Magnitude (Debye) : 1.63758 O 2.092507 1.498580 -2.491105 H 2.779735 2.030210 -2.912615 C 2.517891 0.552948 -1.481851 H 1.860837 -0.290592 -1.461719 H 3.493356 0.107005 -1.705451 H 2.464857 0.961200 -0.490414 Methanol-30water-NPT-pos-1_07100 FINAL SINGLE POINT ENERGY -115.605468932276 Magnitude (Debye) : 1.62814 O 2.093459 1.500255 -2.494126 H 2.784860 2.018941 -2.904229 C 2.513084 0.555926 -1.479588 H 1.845552 -0.280498 -1.436951 H 3.514906 0.094302 -1.687143 H 2.467586 0.969085 -0.492809 Methanol-30water-NPT-pos-1_07101 FINAL SINGLE POINT ENERGY -115.605378884037 Magnitude (Debye) : 1.62940 O 2.094229 1.501563 -2.496426 H 2.794015 2.007508 -2.895586 C 2.509262 0.558892 -1.478236 H 1.823597 -0.274624 -1.416124 H 3.530587 0.088978 -1.667207 H 2.472991 0.982284 -0.491137 Methanol-30water-NPT-pos-1_07102 FINAL SINGLE POINT ENERGY -115.605863690885 Magnitude (Debye) : 1.64531 O 2.094779 1.502387 -2.497923 H 2.808719 1.997418 -2.888092 C 2.506526 0.561623 -1.477634 H 1.797848 -0.270533 -1.399834 H 3.535931 0.092158 -1.646099 H 2.480838 1.000403 -0.486566 Methanol-30water-NPT-pos-1_07103 FINAL SINGLE POINT ENERGY -115.606724040816 Magnitude (Debye) : 1.67520 O 2.095190 1.502728 -2.498628 H 2.828278 1.988577 -2.881916 C 2.504675 0.563992 -1.477425 H 1.772082 -0.264889 -1.388411 H 3.529470 0.103464 -1.624918 H 2.490589 1.021982 -0.481821 Methanol-30water-NPT-pos-1_07104 FINAL SINGLE POINT ENERGY -115.607432830116 Magnitude (Debye) : 1.71372 O 2.095660 1.502700 -2.498639 H 2.849907 1.979553 -2.876183 C 2.503309 0.566030 -1.477180 H 1.749782 -0.254857 -1.381866 H 3.512803 0.121074 -1.605216 H 2.501432 1.045068 -0.479966 Methanol-30water-NPT-pos-1_07105 FINAL SINGLE POINT ENERGY -115.607560927498 Magnitude (Debye) : 1.75260 O 2.096426 1.502459 -2.498098 H 2.870061 1.968584 -2.869747 C 2.501884 0.567947 -1.476504 H 1.733307 -0.238978 -1.379851 H 3.490611 0.141817 -1.588795 H 2.512373 1.067814 -0.483261 Methanol-30water-NPT-pos-1_07106 FINAL SINGLE POINT ENERGY -115.607218116911 Magnitude (Debye) : 1.78386 O 2.097675 1.502141 -2.497145 H 2.885932 1.954549 -2.861934 C 2.499781 0.570112 -1.475123 H 1.723448 -0.217527 -1.381655 H 3.470112 0.161509 -1.577459 H 2.522378 1.088915 -0.492486 Methanol-30water-NPT-pos-1_07107 FINAL SINGLE POINT ENERGY -115.607125702675 Magnitude (Debye) : 1.80216 O 2.099485 1.501828 -2.495894 H 2.896412 1.937444 -2.852920 C 2.496491 0.572961 -1.472928 H 1.719257 -0.192558 -1.386243 H 3.458938 0.175955 -1.572659 H 2.530557 1.107813 -0.506746 Methanol-30water-NPT-pos-1_07108 FINAL SINGLE POINT ENERGY -115.607684549309 Magnitude (Debye) : 1.80508 O 2.101810 1.501546 -2.494428 H 2.902396 1.918400 -2.843762 C 2.491916 0.576851 -1.469997 H 1.718171 -0.167648 -1.392355 H 3.461250 0.182616 -1.575060 H 2.536333 1.124705 -0.523646 Methanol-30water-NPT-pos-1_07109 FINAL SINGLE POINT ENERGY -115.608170898865 Magnitude (Debye) : 1.79286 O 2.104492 1.501278 -2.492805 H 2.906456 1.899336 -2.836149 C 2.486549 0.581925 -1.466576 H 1.716656 -0.147176 -1.398678 H 3.474870 0.181734 -1.584234 H 2.539560 1.140345 -0.539812 Methanol-30water-NPT-pos-1_07110 FINAL SINGLE POINT ENERGY -115.607976000792 Magnitude (Debye) : 1.76927 O 2.107327 1.501003 -2.491080 H 2.911794 1.882286 -2.831883 C 2.481249 0.588090 -1.463000 H 1.711573 -0.134910 -1.404054 H 3.492703 0.175739 -1.598720 H 2.540502 1.155629 -0.551725 Methanol-30water-NPT-pos-1_07111 FINAL SINGLE POINT ENERGY -115.607504059106 Magnitude (Debye) : 1.74199 O 2.110157 1.500736 -2.489326 H 2.920587 1.868546 -2.832170 C 2.476771 0.595050 -1.459567 H 1.701878 -0.132318 -1.407647 H 3.506700 0.167696 -1.616429 H 2.539652 1.171017 -0.556782 Methanol-30water-NPT-pos-1_07112 FINAL SINGLE POINT ENERGY -115.607195299307 Magnitude (Debye) : 1.72019 O 2.112951 1.500564 -2.487656 H 2.932658 1.858127 -2.837072 C 2.473478 0.602380 -1.456438 H 1.689359 -0.137790 -1.408962 H 3.510760 0.160190 -1.635109 H 2.537508 1.186032 -0.554180 Methanol-30water-NPT-pos-1_07113 FINAL SINGLE POINT ENERGY -115.607094550393 Magnitude (Debye) : 1.71048 O 2.115805 1.500624 -2.486223 H 2.945551 1.849919 -2.845561 C 2.471352 0.609644 -1.453604 H 1.677665 -0.147495 -1.407770 H 3.501747 0.154891 -1.652707 H 2.534436 1.199196 -0.545140 Methanol-30water-NPT-pos-1_07114 FINAL SINGLE POINT ENERGY -115.607241861855 Magnitude (Debye) : 1.71381 O 2.118862 1.501066 -2.485178 H 2.955942 1.842413 -2.856105 C 2.470123 0.616501 -1.450924 H 1.670513 -0.157061 -1.404026 H 3.479614 0.152418 -1.667618 H 2.530675 1.208508 -0.532308 Methanol-30water-NPT-pos-1_07115 FINAL SINGLE POINT ENERGY -115.607666899858 Magnitude (Debye) : 1.72548 O 2.122214 1.502006 -2.484633 H 2.961241 1.834406 -2.867364 C 2.469380 0.622772 -1.448195 H 1.670331 -0.162937 -1.397827 H 3.447334 0.152236 -1.678892 H 2.526426 1.212165 -0.518738 Methanol-30water-NPT-pos-1_07116 FINAL SINGLE POINT ENERGY -115.608073906772 Magnitude (Debye) : 1.73790 O 2.125844 1.503509 -2.484638 H 2.960576 1.825380 -2.878648 C 2.468630 0.628451 -1.445214 H 1.677644 -0.163085 -1.389383 H 3.410737 0.152575 -1.686415 H 2.521935 1.209172 -0.506958 Methanol-30water-NPT-pos-1_07117 FINAL SINGLE POINT ENERGY -115.608124427884 Magnitude (Debye) : 1.74421 O 2.129620 1.505587 -2.485170 H 2.955071 1.815548 -2.890103 C 2.467373 0.633689 -1.441828 H 1.690969 -0.157241 -1.378996 H 3.377698 0.150632 -1.690914 H 2.517555 1.199665 -0.498353 Methanol-30water-NPT-pos-1_07118 FINAL SINGLE POINT ENERGY -115.607992660212 Magnitude (Debye) : 1.74046 O 2.133323 1.508207 -2.486143 H 2.947479 1.805650 -2.902641 C 2.465267 0.638717 -1.437996 H 1.707012 -0.146915 -1.367036 H 3.355894 0.143528 -1.693517 H 2.513781 1.184977 -0.492888 Methanol-30water-NPT-pos-1_07119 FINAL SINGLE POINT ENERGY -115.607982597014 Magnitude (Debye) : 1.72598 O 2.136715 1.511310 -2.487429 H 2.941167 1.796539 -2.917516 C 2.462351 0.643692 -1.433862 H 1.721258 -0.135078 -1.353940 H 3.349363 0.130074 -1.694803 H 2.511256 1.167458 -0.489144 Methanol-30water-NPT-pos-1_07120 FINAL SINGLE POINT ENERGY -115.607872691054 Magnitude (Debye) : 1.70334 O 2.139634 1.514839 -2.488894 H 2.938579 1.788630 -2.935600 C 2.459115 0.648563 -1.429772 H 1.729095 -0.125257 -1.340234 H 3.356470 0.111984 -1.694118 H 2.510713 1.150040 -0.484783 Methanol-30water-NPT-pos-1_07121 FINAL SINGLE POINT ENERGY -115.607407843075 Magnitude (Debye) : 1.67845 O 2.142064 1.518758 -2.490445 H 2.939986 1.781525 -2.956651 C 2.456248 0.653057 -1.426147 H 1.727410 -0.120003 -1.326600 H 3.371394 0.093138 -1.689946 H 2.512813 1.135532 -0.477523 Methanol-30water-NPT-pos-1_07122 FINAL SINGLE POINT ENERGY -115.606746000289 Magnitude (Debye) : 1.65935 O 2.144140 1.523052 -2.492047 H 2.943472 1.774118 -2.979184 C 2.454280 0.656775 -1.423290 H 1.715886 -0.119466 -1.313926 H 3.387357 0.077704 -1.680889 H 2.517917 1.125827 -0.466409 Methanol-30water-NPT-pos-1_07123 FINAL SINGLE POINT ENERGY -115.606189691217 Magnitude (Debye) : 1.65315 O 2.146063 1.527699 -2.493690 H 2.946150 1.765115 -3.001074 C 2.453409 0.659327 -1.421251 H 1.697033 -0.121255 -1.303239 H 3.398897 0.068767 -1.666326 H 2.525903 1.121467 -0.452638 Methanol-30water-NPT-pos-1_07124 FINAL SINGLE POINT ENERGY -115.606032870264 Magnitude (Debye) : 1.66291 O 2.148008 1.532653 -2.495346 H 2.945625 1.753544 -3.020450 C 2.453538 0.660448 -1.419850 H 1.674933 -0.121701 -1.295496 H 3.402769 0.067810 -1.646595 H 2.536131 1.121824 -0.439240 Methanol-30water-NPT-pos-1_07125 FINAL SINGLE POINT ENERGY -115.606479474704 Magnitude (Debye) : 1.68673 O 2.150067 1.537831 -2.496946 H 2.940934 1.739006 -3.036367 C 2.454383 0.660075 -1.418788 H 1.653722 -0.117432 -1.291342 H 3.398180 0.074628 -1.622919 H 2.547565 1.125727 -0.429856 Methanol-30water-NPT-pos-1_07126 FINAL SINGLE POINT ENERGY -115.607298298366 Magnitude (Debye) : 1.71919 O 2.152238 1.543133 -2.498376 H 2.932816 1.721664 -3.049108 C 2.455553 0.658379 -1.417773 H 1.636546 -0.106371 -1.290982 H 3.386860 0.087352 -1.597246 H 2.558977 1.132084 -0.427401 Methanol-30water-NPT-pos-1_07127 FINAL SINGLE POINT ENERGY -115.607857301347 Magnitude (Debye) : 1.75356 O 2.154437 1.548455 -2.499490 H 2.923415 1.702041 -3.060094 C 2.456586 0.655743 -1.416608 H 1.625043 -0.088132 -1.294145 H 3.372980 0.102572 -1.572017 H 2.569167 1.140292 -0.433199 Methanol-30water-NPT-pos-1_07128 FINAL SINGLE POINT ENERGY -115.607831882269 Magnitude (Debye) : 1.78377 O 2.156560 1.553713 -2.500154 H 2.915443 1.680737 -3.071347 C 2.457021 0.652712 -1.415236 H 1.619124 -0.064066 -1.300130 H 3.362426 0.115864 -1.549783 H 2.577159 1.150397 -0.446669 Methanol-30water-NPT-pos-1_07129 FINAL SINGLE POINT ENERGY -115.607557944896 Magnitude (Debye) : 1.80532 O 2.158553 1.558857 -2.500295 H 2.910886 1.658135 -3.084532 C 2.456546 0.649874 -1.413766 H 1.616949 -0.037106 -1.307889 H 3.360752 0.123118 -1.532661 H 2.582354 1.163046 -0.465473 Methanol-30water-NPT-pos-1_07130 FINAL SINGLE POINT ENERGY -115.607354989081 Magnitude (Debye) : 1.81574 O 2.160473 1.563867 -2.499954 H 2.909897 1.634303 -3.100020 C 2.455219 0.647696 -1.412450 H 1.615239 -0.011333 -1.316172 H 3.370133 0.122358 -1.521806 H 2.584609 1.179211 -0.486148 Methanol-30water-NPT-pos-1_07131 FINAL SINGLE POINT ENERGY -115.607005536004 Magnitude (Debye) : 1.81534 O 2.162493 1.568731 -2.499287 H 2.910692 1.609177 -3.116634 C 2.453515 0.646415 -1.411605 H 1.610274 0.008989 -1.323738 H 3.387741 0.114650 -1.517264 H 2.584187 1.199665 -0.505149 Methanol-30water-NPT-pos-1_07132 FINAL SINGLE POINT ENERGY -115.606424843137 Magnitude (Debye) : 1.80774 O 2.164831 1.573419 -2.498509 H 2.910533 1.582847 -3.132304 C 2.452066 0.646052 -1.411475 H 1.599637 0.020888 -1.329588 H 3.407323 0.103171 -1.518261 H 2.581538 1.224304 -0.520060 Methanol-30water-NPT-pos-1_07133 FINAL SINGLE POINT ENERGY -115.605853269163 Magnitude (Debye) : 1.79881 O 2.167659 1.577871 -2.497822 H 2.907032 1.555694 -3.145089 C 2.451300 0.646494 -1.412134 H 1.583827 0.023902 -1.333118 H 3.422239 0.091521 -1.523631 H 2.577064 1.251673 -0.530350 Methanol-30water-NPT-pos-1_07134 FINAL SINGLE POINT ENERGY -115.605478903153 Magnitude (Debye) : 1.79428 O 2.171057 1.582011 -2.497358 H 2.899057 1.528335 -3.153997 C 2.451272 0.647588 -1.413483 H 1.566283 0.020053 -1.334122 H 3.427605 0.082566 -1.532149 H 2.571030 1.279068 -0.537207 Methanol-30water-NPT-pos-1_07135 FINAL SINGLE POINT ENERGY -115.605427589499 Magnitude (Debye) : 1.79736 O 2.174995 1.585766 -2.497163 H 2.887057 1.501425 -3.159383 C 2.451742 0.649212 -1.415326 H 1.551751 0.012645 -1.332686 H 3.421110 0.077967 -1.542735 H 2.563651 1.303228 -0.542629 Methanol-30water-NPT-pos-1_07136 FINAL SINGLE POINT ENERGY -115.605780945773 Magnitude (Debye) : 1.80793 O 2.179347 1.589089 -2.497204 H 2.872866 1.475456 -3.162905 C 2.452313 0.651331 -1.417455 H 1.544371 0.004913 -1.329085 H 3.403186 0.078038 -1.554583 H 2.555240 1.321212 -0.548398 Methanol-30water-NPT-pos-1_07137 FINAL SINGLE POINT ENERGY -115.606372751421 Magnitude (Debye) : 1.82316 O 2.183940 1.591975 -2.497413 H 2.859033 1.450651 -3.166976 C 2.452536 0.653997 -1.419706 H 1.546483 -0.000797 -1.323714 H 3.376955 0.081679 -1.567251 H 2.546308 1.331092 -0.555379 Methanol-30water-NPT-pos-1_07138 FINAL SINGLE POINT ENERGY -115.606836832169 Magnitude (Debye) : 1.83874 O 2.188617 1.594452 -2.497745 H 2.847756 1.427055 -3.173751 C 2.451963 0.657345 -1.421988 H 1.558184 -0.003378 -1.317037 H 3.347910 0.086441 -1.580717 H 2.537575 1.332328 -0.563216 Methanol-30water-NPT-pos-1_07139 FINAL SINGLE POINT ENERGY -115.606964685559 Magnitude (Debye) : 1.84983 O 2.193301 1.596565 -2.498243 H 2.839857 1.404808 -3.184011 C 2.450240 0.661542 -1.424296 H 1.577303 -0.003082 -1.309529 H 3.322829 0.089072 -1.595302 H 2.529948 1.325852 -0.570339 Methanol-30water-NPT-pos-1_07140 FINAL SINGLE POINT ENERGY -115.606906091346 Magnitude (Debye) : 1.85177 O 2.198005 1.598351 -2.499045 H 2.834511 1.384392 -3.196707 C 2.447256 0.666698 -1.426721 H 1.599728 -0.001467 -1.301622 H 3.307474 0.086867 -1.611309 H 2.524445 1.313843 -0.574279 Methanol-30water-NPT-pos-1_07141 FINAL SINGLE POINT ENERGY -115.606887991894 Magnitude (Debye) : 1.84102 O 2.202790 1.599824 -2.500338 H 2.829936 1.366604 -3.209517 C 2.443290 0.672741 -1.429444 H 1.620255 -0.001023 -1.293678 H 3.303944 0.079372 -1.628446 H 2.522092 1.299117 -0.572395 Methanol-30water-NPT-pos-1_07142 FINAL SINGLE POINT ENERGY -115.606988278570 Magnitude (Debye) : 1.81722 O 2.207697 1.600992 -2.502268 H 2.824471 1.352263 -3.220007 C 2.438947 0.679386 -1.432666 H 1.634111 -0.004209 -1.286069 H 3.309891 0.068928 -1.645515 H 2.523738 1.284143 -0.563026 Methanol-30water-NPT-pos-1_07143 FINAL SINGLE POINT ENERGY -115.607194365051 Magnitude (Debye) : 1.78485 O 2.212704 1.601872 -2.504883 H 2.817411 1.341844 -3.226676 C 2.434882 0.686200 -1.436470 H 1.638760 -0.012055 -1.279362 H 3.320338 0.059417 -1.660759 H 2.529821 1.270142 -0.546646 Methanol-30water-NPT-pos-1_07144 FINAL SINGLE POINT ENERGY -115.607270936517 Magnitude (Debye) : 1.75232 O 2.217711 1.602515 -2.508106 H 2.809335 1.335250 -3.229531 C 2.431532 0.692698 -1.440727 H 1.634804 -0.023255 -1.274452 H 3.330157 0.054486 -1.672509 H 2.540188 1.256866 -0.526187 Methanol-30water-NPT-pos-1_07145 FINAL SINGLE POINT ENERGY -115.607015326283 Magnitude (Debye) : 1.72887 O 2.222553 1.603009 -2.511757 H 2.801991 1.331757 -3.230101 C 2.429062 0.698411 -1.445126 H 1.625267 -0.034612 -1.272453 H 3.335580 0.056459 -1.679659 H 2.554089 1.243242 -0.506147 Methanol-30water-NPT-pos-1_07146 FINAL SINGLE POINT ENERGY -115.606686875890 Magnitude (Debye) : 1.72107 O 2.227041 1.603478 -2.515607 H 2.797725 1.330239 -3.230820 C 2.427447 0.702960 -1.449302 H 1.613966 -0.042404 -1.274378 H 3.334765 0.065983 -1.681855 H 2.570360 1.228298 -0.491048 Methanol-30water-NPT-pos-1_07147 FINAL SINGLE POINT ENERGY -115.606723950088 Magnitude (Debye) : 1.73069 O 2.231024 1.604053 -2.519473 H 2.798532 1.329646 -3.233816 C 2.426560 0.706103 -1.452961 H 1.604149 -0.043663 -1.280842 H 3.327938 0.081998 -1.679528 H 2.587674 1.211827 -0.484094 Methanol-30water-NPT-pos-1_07148 FINAL SINGLE POINT ENERGY -115.607072166109 Magnitude (Debye) : 1.75414 O 2.234453 1.604837 -2.523296 H 2.805082 1.329525 -3.239609 C 2.426204 0.707773 -1.455954 H 1.597783 -0.036862 -1.291922 H 3.317382 0.101838 -1.673857 H 2.604776 1.194650 -0.486379 Methanol-30water-NPT-pos-1_07149 FINAL SINGLE POINT ENERGY -115.607121897775 Magnitude (Debye) : 1.78372 O 2.237399 1.605885 -2.527169 H 2.816411 1.330236 -3.246670 C 2.426137 0.708086 -1.458309 H 1.595297 -0.022163 -1.307135 H 3.307161 0.121528 -1.666636 H 2.620660 1.178583 -0.496629 Methanol-30water-NPT-pos-1_07150 FINAL SINGLE POINT ENERGY -115.606575481011 Magnitude (Debye) : 1.81044 O 2.240012 1.607206 -2.531271 H 2.830513 1.332661 -3.252227 C 2.426130 0.707297 -1.460231 H 1.595528 -0.001414 -1.325496 H 3.302130 0.136575 -1.659943 H 2.634690 1.166177 -0.511475 Methanol-30water-NPT-pos-1_07151 FINAL SINGLE POINT ENERGY -115.605933850218 Magnitude (Debye) : 1.82708 O 2.242450 1.608782 -2.535764 H 2.845376 1.337704 -3.253669 C 2.426097 0.705720 -1.462063 H 1.595889 0.022089 -1.345643 H 3.305938 0.143399 -1.655550 H 2.646607 1.160157 -0.526399 Methanol-30water-NPT-pos-1_07152 FINAL SINGLE POINT ENERGY -115.605869721918 Magnitude (Debye) : 1.83059 O 2.244827 1.610587 -2.540718 H 2.859827 1.345904 -3.249648 C 2.426245 0.703621 -1.464185 H 1.592994 0.044281 -1.366045 H 3.318862 0.140795 -1.654312 H 2.656342 1.162558 -0.537406 Methanol-30water-NPT-pos-1_07153 FINAL SINGLE POINT ENERGY -115.606412002771 Magnitude (Debye) : 1.82323 O 2.247181 1.612590 -2.546081 H 2.873954 1.357281 -3.240531 C 2.427034 0.701167 -1.466872 H 1.583986 0.061562 -1.385264 H 3.337333 0.130247 -1.655994 H 2.663659 1.173820 -0.542821 Methanol-30water-NPT-pos-1_07154 FINAL SINGLE POINT ENERGY -115.606989974306 Magnitude (Debye) : 1.81177 O 2.249479 1.614762 -2.551693 H 2.889076 1.371401 -3.228212 C 2.428932 0.698431 -1.470189 H 1.568221 0.072213 -1.402165 H 3.355667 0.114860 -1.659643 H 2.667919 1.192405 -0.543994 Methanol-30water-NPT-pos-1_07155 FINAL SINGLE POINT ENERGY -115.607107352041 Magnitude (Debye) : 1.80467 O 2.251642 1.617061 -2.557344 H 2.907208 1.387643 -3.215299 C 2.432155 0.695411 -1.474019 H 1.548092 0.076958 -1.415977 H 3.368397 0.097965 -1.664124 H 2.668245 1.215270 -0.544360 Methanol-30water-NPT-pos-1_07156 FINAL SINGLE POINT ENERGY -115.606864032678 Magnitude (Debye) : 1.80840 O 2.253617 1.619420 -2.562868 H 2.930009 1.405625 -3.203885 C 2.436600 0.692086 -1.478186 H 1.528141 0.078204 -1.426224 H 3.371773 0.082199 -1.668496 H 2.663945 1.238835 -0.547683 Methanol-30water-NPT-pos-1_07157 FINAL SINGLE POINT ENERGY -115.606743964881 Magnitude (Debye) : 1.82476 O 2.255444 1.621740 -2.568220 H 2.957649 1.425525 -3.194464 C 2.441930 0.688479 -1.482556 H 1.513198 0.078696 -1.432671 H 3.364369 0.069090 -1.672205 H 2.654868 1.259908 -0.556631 Methanol-30water-NPT-pos-1_07158 FINAL SINGLE POINT ENERGY -115.606951053714 Magnitude (Debye) : 1.85028 O 2.257288 1.623901 -2.573493 H 2.988410 1.448056 -3.185795 C 2.447684 0.684700 -1.487085 H 1.506825 0.080514 -1.435319 H 3.347224 0.058866 -1.675154 H 2.641538 1.276270 -0.572048 Methanol-30water-NPT-pos-1_07159 FINAL SINGLE POINT ENERGY -115.607164098520 Magnitude (Debye) : 1.87784 O 2.259383 1.625786 -2.578860 H 3.019375 1.474071 -3.175770 C 2.453344 0.680960 -1.491821 H 1.510485 0.084630 -1.434416 H 3.323737 0.050378 -1.677726 H 2.625121 1.286976 -0.592788 Methanol-30water-NPT-pos-1_07160 FINAL SINGLE POINT ENERGY -115.606942912515 Magnitude (Debye) : 1.89955 O 2.261944 1.627301 -2.584482 H 3.047676 1.504147 -3.162550 C 2.458400 0.677555 -1.496890 H 1.523256 0.090789 -1.430438 H 3.299170 0.041255 -1.680703 H 2.607279 1.292420 -0.615915 Methanol-30water-NPT-pos-1_07161 FINAL SINGLE POINT ENERGY -115.606289017149 Magnitude (Debye) : 1.90913 O 2.265094 1.628381 -2.590448 H 3.071544 1.538392 -3.145282 C 2.462453 0.674812 -1.502472 H 1.541890 0.097568 -1.424030 H 3.279374 0.028640 -1.685022 H 2.589970 1.294117 -0.637307 Methanol-30water-NPT-pos-1_07162 FINAL SINGLE POINT ENERGY -115.605726272326 Magnitude (Debye) : 1.90318 O 2.268831 1.628988 -2.596754 H 3.090824 1.576492 -3.124276 C 2.465379 0.672996 -1.508771 H 1.561357 0.102642 -1.415927 H 3.268633 0.010710 -1.691298 H 2.575174 1.294071 -0.652741 Methanol-30water-NPT-pos-1_07163 FINAL SINGLE POINT ENERGY -115.605695079402 Magnitude (Debye) : 1.88187 O 2.273032 1.629091 -2.603308 H 3.106930 1.617916 -3.100736 C 2.467400 0.672205 -1.515948 H 1.576182 0.103480 -1.406891 H 3.267769 -0.011808 -1.699398 H 2.564611 1.293778 -0.659343 Methanol-30water-NPT-pos-1_07164 FINAL SINGLE POINT ENERGY -115.606083415769 Magnitude (Debye) : 1.84942 O 2.277501 1.628655 -2.609962 H 3.122206 1.662159 -3.076181 C 2.468939 0.672341 -1.524033 H 1.582548 0.098530 -1.397769 H 3.274144 -0.035541 -1.708443 H 2.559497 1.293326 -0.656776 Methanol-30water-NPT-pos-1_07165 FINAL SINGLE POINT ENERGY -115.606427148039 Magnitude (Debye) : 1.81335 O 2.282054 1.627643 -2.616579 H 3.138724 1.708880 -3.051667 C 2.470342 0.673149 -1.532869 H 1.580066 0.088299 -1.389652 H 3.283442 -0.055955 -1.717280 H 2.560424 1.291296 -0.647363 Methanol-30water-NPT-pos-1_07166 FINAL SINGLE POINT ENERGY -115.606383327914 Magnitude (Debye) : 1.78207 O 2.286612 1.626033 -2.623081 H 3.156967 1.757766 -3.027185 C 2.471731 0.674294 -1.542148 H 1.571710 0.075368 -1.383936 H 3.291602 -0.069074 -1.724980 H 2.567372 1.285523 -0.635060 Methanol-30water-NPT-pos-1_07167 FINAL SINGLE POINT ENERGY -115.606125728394 Magnitude (Debye) : 1.76162 O 2.291234 1.623856 -2.629474 H 3.175351 1.808246 -3.001663 C 2.473047 0.675446 -1.551509 H 1.562043 0.063292 -1.382106 H 3.295917 -0.072488 -1.731116 H 2.579819 1.274132 -0.624019 Methanol-30water-NPT-pos-1_07168 FINAL SINGLE POINT ENERGY -115.606205848023 Magnitude (Debye) : 1.75368 O 2.296077 1.621204 -2.635811 H 3.190951 1.859298 -2.973602 C 2.474166 0.676351 -1.560641 H 1.555249 0.055306 -1.385405 H 3.295430 -0.065722 -1.735827 H 2.596886 1.256254 -0.617450 Methanol-30water-NPT-pos-1_07169 FINAL SINGLE POINT ENERGY -115.606961459428 Magnitude (Debye) : 1.75575 O 2.301300 1.618219 -2.642143 H 3.200802 1.909522 -2.941869 C 2.474958 0.676877 -1.569339 H 1.553976 0.053507 -1.394578 H 3.291014 -0.050278 -1.739799 H 2.617482 1.232308 -0.616981 Methanol-30water-NPT-pos-1_07170 FINAL SINGLE POINT ENERGY -115.608081813419 Magnitude (Debye) : 1.76297 O 2.306995 1.615068 -2.648493 H 3.202983 1.957489 -2.906121 C 2.475308 0.677026 -1.577524 H 1.558893 0.058518 -1.409753 H 3.285261 -0.029485 -1.744198 H 2.640428 1.203978 -0.622431 Methanol-30water-NPT-pos-1_07171 FINAL SINGLE POINT ENERGY -115.608916605841 Magnitude (Debye) : 1.77000 O 2.313144 1.611909 -2.654845 H 3.197179 2.002173 -2.866836 C 2.475144 0.676921 -1.585247 H 1.568600 0.069391 -1.430412 H 3.281988 -0.007968 -1.750526 H 2.664592 1.173948 -0.631919 Methanol-30water-NPT-pos-1_07172 FINAL SINGLE POINT ENERGY -115.609114575035 Magnitude (Debye) : 1.77225 O 2.319622 1.608869 -2.661151 H 3.184713 2.043289 -2.825143 C 2.474522 0.676742 -1.592668 H 1.579791 0.083675 -1.455452 H 3.284991 0.009544 -1.760302 H 2.688960 1.145390 -0.642398 Methanol-30water-NPT-pos-1_07173 FINAL SINGLE POINT ENERGY -115.608878551049 Magnitude (Debye) : 1.76689 O 2.326230 1.606029 -2.667348 H 3.168118 2.081431 -2.782453 C 2.473725 0.676630 -1.600009 H 1.587878 0.097822 -1.483367 H 3.296160 0.019904 -1.774560 H 2.712624 1.121225 -0.650708 Methanol-30water-NPT-pos-1_07174 FINAL SINGLE POINT ENERGY -115.608621486925 Magnitude (Debye) : 1.75403 O 2.332753 1.603435 -2.673377 H 3.150186 2.117845 -2.740060 C 2.473284 0.676579 -1.607467 H 1.588504 0.108201 -1.512576 H 3.314107 0.022662 -1.793415 H 2.734606 1.103334 -0.654880 Methanol-30water-NPT-pos-1_07175 FINAL SINGLE POINT ENERGY -115.608401202872 Magnitude (Debye) : 1.73739 O 2.339042 1.601135 -2.679202 H 3.132801 2.153727 -2.698920 C 2.473777 0.676403 -1.615142 H 1.579746 0.112604 -1.541756 H 3.334624 0.019689 -1.815998 H 2.753666 1.092139 -0.655016 Methanol-30water-NPT-pos-1_07176 FINAL SINGLE POINT ENERGY -115.607893603798 Magnitude (Debye) : 1.72292 O 2.345071 1.599227 -2.684809 H 3.116158 2.189413 -2.659721 C 2.475578 0.675764 -1.623021 H 1.563557 0.111254 -1.569932 H 3.352547 0.013787 -1.840775 H 2.768313 1.086772 -0.653113 Methanol-30water-NPT-pos-1_07177 FINAL SINGLE POINT ENERGY -115.606893790121 Magnitude (Debye) : 1.71574 O 2.350927 1.597869 -2.690195 H 3.098920 2.224056 -2.623126 C 2.478745 0.674275 -1.631040 H 1.544991 0.106360 -1.596314 H 3.363540 0.007465 -1.865985 H 2.777096 1.085653 -0.652057 Methanol-30water-NPT-pos-1_07178 FINAL SINGLE POINT ENERGY -115.605971486750 Magnitude (Debye) : 1.71747 O 2.356737 1.597247 -2.695355 H 3.079197 2.256073 -2.589894 C 2.483101 0.671618 -1.639159 H 1.529889 0.100743 -1.620130 H 3.365046 0.002308 -1.889997 H 2.778988 1.087076 -0.654470 Methanol-30water-NPT-pos-1_07179 FINAL SINGLE POINT ENERGY -115.605955939646 Magnitude (Debye) : 1.72606 O 2.362599 1.597519 -2.700279 H 3.055641 2.283978 -2.560782 C 2.488339 0.667627 -1.647390 H 1.522847 0.096650 -1.640642 H 3.356621 -0.001248 -1.911556 H 2.773646 1.089622 -0.661936 Methanol-30water-NPT-pos-1_07180 FINAL SINGLE POINT ENERGY -115.607005219419 Magnitude (Debye) : 1.73752 O 2.368527 1.598760 -2.704963 H 3.028104 2.307125 -2.536322 C 2.494094 0.662320 -1.655797 H 1.526171 0.095206 -1.657253 H 3.339953 -0.003971 -1.929967 H 2.761503 1.092358 -0.674637 Methanol-30water-NPT-pos-1_07181 FINAL SINGLE POINT ENERGY -115.608407195014 Magnitude (Debye) : 1.74781 O 2.374446 1.600936 -2.709419 H 2.997754 2.326116 -2.516600 C 2.499975 0.655898 -1.664471 H 1.539545 0.096269 -1.669611 H 3.318704 -0.007777 -1.945205 H 2.743708 1.094907 -0.691342 Methanol-30water-NPT-pos-1_07182 FINAL SINGLE POINT ENERGY -115.609172895878 Magnitude (Debye) : 1.75377 O 2.380205 1.603898 -2.713679 H 2.966733 2.342770 -2.501160 C 2.505631 0.648729 -1.673507 H 1.560039 0.098454 -1.677688 H 3.297945 -0.015388 -1.957872 H 2.721972 1.097375 -0.709689 Methanol-30water-NPT-pos-1_07183 FINAL SINGLE POINT ENERGY -115.609013602741 Magnitude (Debye) : 1.75334 O 2.385631 1.607418 -2.717793 H 2.937452 2.359560 -2.489101 C 2.510847 0.641280 -1.682989 H 1.582500 0.099333 -1.681817 H 3.282878 -0.029416 -1.968853 H 2.698318 1.100124 -0.726817 Methanol-30water-NPT-pos-1_07184 FINAL SINGLE POINT ENERGY -115.608571882193 Magnitude (Debye) : 1.74582 O 2.390597 1.611262 -2.721815 H 2.911706 2.378509 -2.479417 C 2.515646 0.633994 -1.692987 H 1.600743 0.096017 -1.682654 H 3.276955 -0.050918 -1.978664 H 2.674788 1.103393 -0.740276 Methanol-30water-NPT-pos-1_07185 FINAL SINGLE POINT ENERGY -115.608401309431 Magnitude (Debye) : 1.73253 O 2.395065 1.615263 -2.725775 H 2.890025 2.400036 -2.471419 C 2.520248 0.627130 -1.703541 H 1.609811 0.086325 -1.681109 H 3.280483 -0.078270 -1.986931 H 2.653167 1.106886 -0.748915 Methanol-30water-NPT-pos-1_07186 FINAL SINGLE POINT ENERGY -115.608181946901 Magnitude (Debye) : 1.71692 O 2.399094 1.619350 -2.729666 H 2.871688 2.422585 -2.464944 C 2.524856 0.620693 -1.714628 H 1.608402 0.070102 -1.678284 H 3.290884 -0.107450 -1.992522 H 2.634834 1.109591 -0.753270 Methanol-30water-NPT-pos-1_07187 FINAL SINGLE POINT ENERGY -115.607265583371 Magnitude (Debye) : 1.70322 O 2.402790 1.623515 -2.733457 H 2.855396 2.443359 -2.460186 C 2.529479 0.614485 -1.726126 H 1.599467 0.049579 -1.675465 H 3.304282 -0.133564 -1.994215 H 2.620743 1.109977 -0.755226 Methanol-30water-NPT-pos-1_07188 FINAL SINGLE POINT ENERGY -115.605789866571 Magnitude (Debye) : 1.69461 O 2.406251 1.627745 -2.737110 H 2.840060 2.459633 -2.457323 C 2.533927 0.608261 -1.737825 H 1.588388 0.028352 -1.674053 H 3.317096 -0.152389 -1.991307 H 2.611482 1.106465 -0.757196 Methanol-30water-NPT-pos-1_07189 FINAL SINGLE POINT ENERGY -115.604637502097 Magnitude (Debye) : 1.69248 O 2.409530 1.631963 -2.740604 H 2.825279 2.469844 -2.456194 C 2.537930 0.601852 -1.749475 H 1.580503 0.009937 -1.675395 H 3.326970 -0.161292 -1.983895 H 2.607333 1.097913 -0.761248 Methanol-30water-NPT-pos-1_07190 FINAL SINGLE POINT ENERGY -115.604477593774 Magnitude (Debye) : 1.69698 O 2.412613 1.636004 -2.743938 H 2.811447 2.474132 -2.456162 C 2.541221 0.595230 -1.760835 H 1.579533 -0.003180 -1.680608 H 3.333172 -0.159573 -1.972885 H 2.608291 1.083940 -0.768509 Methanol-30water-NPT-pos-1_07191 FINAL SINGLE POINT ENERGY -115.605164763375 Magnitude (Debye) : 1.70765 O 2.415429 1.639624 -2.747133 H 2.799587 2.474300 -2.456129 C 2.543577 0.588519 -1.771716 H 1.586983 -0.009933 -1.690456 H 3.336708 -0.148505 -1.959884 H 2.614064 1.065056 -0.778878 Methanol-30water-NPT-pos-1_07192 FINAL SINGLE POINT ENERGY -115.605962764289 Magnitude (Debye) : 1.72318 O 2.417881 1.642555 -2.750227 H 2.790983 2.473149 -2.454777 C 2.544850 0.581992 -1.782011 H 1.602025 -0.010785 -1.705298 H 3.340218 -0.131114 -1.946996 H 2.624086 1.042617 -0.791024 Methanol-30water-NPT-pos-1_07193 FINAL SINGLE POINT ENERGY -115.606277009132 Magnitude (Debye) : 1.74078 O 2.419895 1.644589 -2.753258 H 2.786644 2.473209 -2.451000 C 2.545017 0.576032 -1.791706 H 1.621580 -0.007731 -1.725075 H 3.347389 -0.111482 -1.936506 H 2.637529 1.018585 -0.802702 Methanol-30water-NPT-pos-1_07194 FINAL SINGLE POINT ENERGY -115.606139869466 Magnitude (Debye) : 1.75641 O 2.421460 1.645665 -2.756237 H 2.786786 2.475384 -2.444385 C 2.544274 0.571061 -1.800871 H 1.640731 -0.004111 -1.749365 H 3.361583 -0.093423 -1.930443 H 2.653327 0.995100 -0.811428 Methanol-30water-NPT-pos-1_07195 FINAL SINGLE POINT ENERGY -115.606037664865 Magnitude (Debye) : 1.76623 O 2.422645 1.645895 -2.759135 H 2.790674 2.478448 -2.435425 C 2.543085 0.567405 -1.809606 H 1.653960 -0.003894 -1.777522 H 3.383957 -0.078947 -1.930175 H 2.670172 0.973910 -0.815427 Methanol-30water-NPT-pos-1_07196 FINAL SINGLE POINT ENERGY -115.606320496826 Magnitude (Debye) : 1.76830 O 2.423569 1.645502 -2.761885 H 2.796968 2.479817 -2.425274 C 2.542078 0.565166 -1.817971 H 1.657470 -0.010203 -1.808852 H 3.412400 -0.067656 -1.936235 H 2.686505 0.955925 -0.814459 Methanol-30water-NPT-pos-1_07197 FINAL SINGLE POINT ENERGY -115.606743707230 Magnitude (Debye) : 1.76352 O 2.424353 1.644722 -2.764410 H 2.804307 2.476948 -2.415233 C 2.541771 0.564171 -1.825957 H 1.651526 -0.023699 -1.842647 H 3.442290 -0.057562 -1.948419 H 2.700570 0.941128 -0.809988 Methanol-30water-NPT-pos-1_07198 FINAL SINGLE POINT ENERGY -115.606794143658 Magnitude (Debye) : 1.75511 O 2.425083 1.643728 -2.766640 H 2.811782 2.468491 -2.406292 C 2.542383 0.564029 -1.833517 H 1.640612 -0.042236 -1.877996 H 3.468366 -0.046471 -1.965991 H 2.710601 0.928867 -0.804588 Methanol-30water-NPT-pos-1_07199 FINAL SINGLE POINT ENERGY -115.606503218284 Magnitude (Debye) : 1.74710 O 2.425774 1.642589 -2.768536 H 2.819178 2.454814 -2.398840 C 2.543854 0.564273 -1.840623 H 1.631103 -0.062147 -1.913659 H 3.486374 -0.032927 -1.987883 H 2.715086 0.918288 -0.800971 Methanol-30water-NPT-pos-1_07200 FINAL SINGLE POINT ENERGY -115.606435930010 Magnitude (Debye) : 1.74282 O 2.426364 1.641286 -2.770087 H 2.826986 2.437912 -2.392598 C 2.545976 0.564488 -1.847301 H 1.628627 -0.079898 -1.948187 H 3.493967 -0.016567 -2.012863 H 2.713007 0.908683 -0.801161 Methanol-30water-NPT-pos-1_07201 FINAL SINGLE POINT ENERGY -115.607016840628 Magnitude (Debye) : 1.74390 O 2.426741 1.639758 -2.771324 H 2.836185 2.420760 -2.386812 C 2.548478 0.564385 -1.853639 H 1.636583 -0.093087 -1.980177 H 3.491101 0.001824 -2.039710 H 2.703963 0.899661 -0.806003 Methanol-30water-NPT-pos-1_07202 FINAL SINGLE POINT ENERGY -115.608038492404 Magnitude (Debye) : 1.74972 O 2.426785 1.637981 -2.772303 H 2.847761 2.406191 -2.380713 C 2.551078 0.563824 -1.859776 H 1.655700 -0.100849 -2.008534 H 3.480139 0.020407 -2.067366 H 2.688190 0.891190 -0.815004 Methanol-30water-NPT-pos-1_07203 FINAL SINGLE POINT ENERGY -115.608746142866 Magnitude (Debye) : 1.75714 O 2.426423 1.636047 -2.773083 H 2.862083 2.395665 -2.374094 C 2.553520 0.562830 -1.865880 H 1.684026 -0.103983 -2.032676 H 3.465583 0.036540 -2.095035 H 2.666493 0.883540 -0.826472 Methanol-30water-NPT-pos-1_07204 FINAL SINGLE POINT ENERGY -115.608485023691 Magnitude (Debye) : 1.76137 O 2.425663 1.634187 -2.773706 H 2.878539 2.388706 -2.367620 C 2.555648 0.561566 -1.872107 H 1.717142 -0.104959 -2.052705 H 3.453104 0.047392 -2.122119 H 2.640102 0.877133 -0.837959 Methanol-30water-NPT-pos-1_07205 FINAL SINGLE POINT ENERGY -115.607454969500 Magnitude (Debye) : 1.75793 O 2.424582 1.632715 -2.774192 H 2.895729 2.383412 -2.362596 C 2.557507 0.560275 -1.878579 H 1.748860 -0.107606 -2.069449 H 3.447659 0.050968 -2.147864 H 2.610495 0.872319 -0.847032 Methanol-30water-NPT-pos-1_07206 FINAL SINGLE POINT ENERGY -115.606626788704 Magnitude (Debye) : 1.74499 O 2.423288 1.631930 -2.774564 H 2.912063 2.377606 -2.360370 C 2.559371 0.559146 -1.885365 H 1.772915 -0.116009 -2.084211 H 3.451405 0.047142 -2.170866 H 2.579222 0.869118 -0.852190 Methanol-30water-NPT-pos-1_07207 FINAL SINGLE POINT ENERGY -115.606642046692 Magnitude (Debye) : 1.72484 O 2.421870 1.632027 -2.774848 H 2.926359 2.369861 -2.361774 C 2.561583 0.558161 -1.892503 H 1.785534 -0.132501 -2.098129 H 3.462936 0.037870 -2.188912 H 2.547772 0.867058 -0.853501 Methanol-30water-NPT-pos-1_07208 FINAL SINGLE POINT ENERGY -115.607050923012 Magnitude (Debye) : 1.70304 O 2.420361 1.633047 -2.775082 H 2.938227 2.360012 -2.366830 C 2.564296 0.557024 -1.899994 H 1.787246 -0.155981 -2.111545 H 3.478407 0.026360 -2.199474 H 2.517497 0.865218 -0.852591 Methanol-30water-NPT-pos-1_07209 FINAL SINGLE POINT ENERGY -115.607123843326 Magnitude (Debye) : 1.68605 O 2.418721 1.634883 -2.775304 H 2.948165 2.349183 -2.374745 C 2.567372 0.555250 -1.907788 H 1.782154 -0.182271 -2.124012 H 3.493463 0.015902 -2.200496 H 2.489587 0.862481 -0.851963 Methanol-30water-NPT-pos-1_07210 FINAL SINGLE POINT ENERGY -115.606886867425 Magnitude (Debye) : 1.67873 O 2.416857 1.637328 -2.775558 H 2.957363 2.339370 -2.384165 C 2.570477 0.552365 -1.915762 H 1.775524 -0.206170 -2.134852 H 3.504757 0.009023 -2.190946 H 2.465030 0.857848 -0.854087 Methanol-30water-NPT-pos-1_07211 FINAL SINGLE POINT ENERGY -115.606999259728 Magnitude (Debye) : 1.68306 O 2.414673 1.640149 -2.775893 H 2.967187 2.332639 -2.393647 C 2.573219 0.548060 -1.923743 H 1.771774 -0.223363 -2.143689 H 3.510778 0.007077 -2.171031 H 2.444551 0.850698 -0.860619 Methanol-30water-NPT-pos-1_07212 FINAL SINGLE POINT ENERGY -115.607803213148 Magnitude (Debye) : 1.69789 O 2.412136 1.643173 -2.776347 H 2.978457 2.330131 -2.402195 C 2.575225 0.542264 -1.931544 H 1.773561 -0.231390 -2.150677 H 3.512163 0.010125 -2.142124 H 2.428515 0.840916 -0.871941 Methanol-30water-NPT-pos-1_07213 FINAL SINGLE POINT ENERGY -115.608885191537 Magnitude (Debye) : 1.71958 O 2.409308 1.646329 -2.776929 H 2.990891 2.331431 -2.409569 C 2.576188 0.535152 -1.939009 H 1.781537 -0.229959 -2.156539 H 3.511576 0.017037 -2.106489 H 2.416827 0.828942 -0.887002 Methanol-30water-NPT-pos-1_07214 FINAL SINGLE POINT ENERGY -115.609453016508 Magnitude (Debye) : 1.74326 O 2.406345 1.649639 -2.777621 H 3.003148 2.334746 -2.416164 C 2.575922 0.527120 -1.946039 H 1.794319 -0.221013 -2.162539 H 3.512990 0.025915 -2.066836 H 2.408885 0.815711 -0.903460 Methanol-30water-NPT-pos-1_07215 FINAL SINGLE POINT ENERGY -115.609105511030 Magnitude (Debye) : 1.76436 O 2.403451 1.653159 -2.778395 H 3.013454 2.337771 -2.422574 C 2.574465 0.518715 -1.952599 H 1.808611 -0.208626 -2.170418 H 3.520152 0.034923 -2.025790 H 2.403618 0.802484 -0.918177 Methanol-30water-NPT-pos-1_07216 FINAL SINGLE POINT ENERGY -115.608176329749 Magnitude (Debye) : 1.77957 O 2.400807 1.656914 -2.779221 H 3.020388 2.338655 -2.429167 C 2.572166 0.510523 -1.958671 H 1.819827 -0.198351 -2.182192 H 3.534617 0.043238 -1.985562 H 2.399645 0.790521 -0.928144 Methanol-30water-NPT-pos-1_07217 FINAL SINGLE POINT ENERGY -115.607401522349 Magnitude (Debye) : 1.78767 O 2.398522 1.660848 -2.780070 H 3.023437 2.336636 -2.435828 C 2.569600 0.503029 -1.964189 H 1.823766 -0.195512 -2.199632 H 3.554684 0.051405 -1.948006 H 2.395524 0.780670 -0.931607 Methanol-30water-NPT-pos-1_07218 FINAL SINGLE POINT ENERGY -115.607076717270 Magnitude (Debye) : 1.79005 O 2.396599 1.664809 -2.780902 H 3.023201 2.332249 -2.441911 C 2.567272 0.496474 -1.969003 H 1.819107 -0.202690 -2.223418 H 3.576169 0.060777 -1.914849 H 2.389967 0.773053 -0.928876 Methanol-30water-NPT-pos-1_07219 FINAL SINGLE POINT ENERGY -115.606587270496 Magnitude (Debye) : 1.79066 O 2.394941 1.668567 -2.781667 H 3.021211 2.327109 -2.446372 C 2.565345 0.490807 -1.972931 H 1.808727 -0.218316 -2.252545 H 3.594309 0.072629 -1.887741 H 2.381964 0.767065 -0.922230 Methanol-30water-NPT-pos-1_07220 FINAL SINGLE POINT ENERGY -115.605522524865 Magnitude (Debye) : 1.79436 O 2.393406 1.671870 -2.782316 H 3.019370 2.323275 -2.448073 C 2.563645 0.485805 -1.975834 H 1.798301 -0.237854 -2.284601 H 3.605415 0.087589 -1.868088 H 2.370810 0.761657 -0.915008 Methanol-30water-NPT-pos-1_07221 FINAL SINGLE POINT ENERGY -115.604405069085 Magnitude (Debye) : 1.80445 O 2.391884 1.674524 -2.782801 H 3.019062 2.322310 -2.446221 C 2.561838 0.481261 -1.977668 H 1.793598 -0.256262 -2.316694 H 3.607750 0.105485 -1.856834 H 2.356079 0.755714 -0.910465 Methanol-30water-NPT-pos-1_07222 FINAL SINGLE POINT ENERGY -115.604076732564 Magnitude (Debye) : 1.82117 O 2.390350 1.676455 -2.783063 H 3.020380 2.324470 -2.440740 C 2.559572 0.477089 -1.978495 H 1.798635 -0.269730 -2.346295 H 3.601820 0.125396 -1.854306 H 2.337570 0.748328 -0.910903 Methanol-30water-NPT-pos-1_07223 FINAL SINGLE POINT ENERGY -115.604749897849 Magnitude (Debye) : 1.84157 O 2.388882 1.677718 -2.783040 H 3.022019 2.328590 -2.432333 C 2.556540 0.473363 -1.978489 H 1.815041 -0.276368 -2.371735 H 3.590312 0.145816 -1.860115 H 2.315255 0.738937 -0.917228 Methanol-30water-NPT-pos-1_07224 FINAL SINGLE POINT ENERGY -115.606006262577 Magnitude (Debye) : 1.86061 O 2.387612 1.678452 -2.782672 H 3.021937 2.332746 -2.422149 C 2.552513 0.470290 -1.977914 H 1.842008 -0.276382 -2.392479 H 3.577631 0.164935 -1.873175 H 2.289239 0.727363 -0.928855 Methanol-30water-NPT-pos-1_07225 FINAL SINGLE POINT ENERGY -115.607229896842 Magnitude (Debye) : 1.87270 O 2.386654 1.678818 -2.781928 H 3.018310 2.335191 -2.411298 C 2.547419 0.468179 -1.977068 H 1.876459 -0.272091 -2.409320 H 3.568722 0.181097 -1.891837 H 2.259725 0.713774 -0.943879 Methanol-30water-NPT-pos-1_07226 FINAL SINGLE POINT ENERGY -115.608053408884 Magnitude (Debye) : 1.87315 O 2.386053 1.678941 -2.780805 H 3.010234 2.335077 -2.400445 C 2.541439 0.467378 -1.976208 H 1.913516 -0.267703 -2.424422 H 3.567123 0.193373 -1.914117 H 2.227015 0.698574 -0.959529 Methanol-30water-NPT-pos-1_07227 FINAL SINGLE POINT ENERGY -115.608537559120 Magnitude (Debye) : 1.85980 O 2.385746 1.678868 -2.779322 H 2.997993 2.332783 -2.389604 C 2.535037 0.468180 -1.975504 H 1.947685 -0.268302 -2.440827 H 3.573178 0.201940 -1.937856 H 2.191561 0.682227 -0.972929 Methanol-30water-NPT-pos-1_07228 FINAL SINGLE POINT ENERGY -115.609012998764 Magnitude (Debye) : 1.83448 O 2.385576 1.678571 -2.777507 H 2.982910 2.329820 -2.378170 C 2.528782 0.470676 -1.975069 H 1.974910 -0.277598 -2.461053 H 3.583873 0.207913 -1.960757 H 2.154091 0.665045 -0.982053 Methanol-30water-NPT-pos-1_07229 FINAL SINGLE POINT ENERGY -115.609306042129 Magnitude (Debye) : 1.80296 O 2.385343 1.677976 -2.775402 H 2.966812 2.328328 -2.365198 C 2.523074 0.474625 -1.975056 H 1.994293 -0.295448 -2.485365 H 3.594468 0.212781 -1.980443 H 2.115767 0.647059 -0.986528 Methanol-30water-NPT-pos-1_07230 FINAL SINGLE POINT ENERGY -115.608878818918 Magnitude (Debye) : 1.77257 O 2.384872 1.677033 -2.773045 H 2.951193 2.330193 -2.349924 C 2.518010 0.479479 -1.975673 H 2.007795 -0.317572 -2.511367 H 3.600526 0.217834 -1.994671 H 2.078235 0.628097 -0.987771 Methanol-30water-NPT-pos-1_07231 FINAL SINGLE POINT ENERGY -115.607786189502 Magnitude (Debye) : 1.74877 O 2.384078 1.675780 -2.770453 H 2.936435 2.336140 -2.332324 C 2.513466 0.484572 -1.977110 H 2.018322 -0.337816 -2.535400 H 3.599267 0.223856 -2.001579 H 2.043449 0.608008 -0.988359 Methanol-30water-NPT-pos-1_07232 FINAL SINGLE POINT ENERGY -115.606741949880 Magnitude (Debye) : 1.73298 O 2.382977 1.674376 -2.767617 H 2.921660 2.345377 -2.313336 C 2.509211 0.489325 -1.979467 H 2.028150 -0.350724 -2.554256 H 3.590125 0.231036 -1.999870 H 2.013288 0.586901 -0.991019 Methanol-30water-NPT-pos-1_07233 FINAL SINGLE POINT ENERGY -115.606431049696 Magnitude (Debye) : 1.72268 O 2.381657 1.673065 -2.764515 H 2.905282 2.356061 -2.294530 C 2.504986 0.493334 -1.982745 H 2.038361 -0.352952 -2.566145 H 3.574794 0.239009 -1.988872 H 1.989127 0.565239 -0.997739 Methanol-30water-NPT-pos-1_07234 FINAL SINGLE POINT ENERGY -115.607008135002 Magnitude (Debye) : 1.71363 O 2.380218 1.672113 -2.761146 H 2.885845 2.366212 -2.277485 C 2.500542 0.496407 -1.986851 H 2.048882 -0.343775 -2.571035 H 3.556853 0.246982 -1.968505 H 1.971508 0.543819 -1.009248 Methanol-30water-NPT-pos-1_07235 FINAL SINGLE POINT ENERGY -115.608028868117 Magnitude (Debye) : 1.70248 O 2.378722 1.671747 -2.757546 H 2.862606 2.374503 -2.263227 C 2.495706 0.498553 -1.991612 H 2.058639 -0.325224 -2.570716 H 3.540823 0.253998 -1.939173 H 1.959955 0.523667 -1.024827 Methanol-30water-NPT-pos-1_07236 FINAL SINGLE POINT ENERGY -115.608811945394 Magnitude (Debye) : 1.68800 O 2.377176 1.672105 -2.753789 H 2.835757 2.380709 -2.251919 C 2.490474 0.499962 -1.996770 H 2.065763 -0.301967 -2.568711 H 3.530509 0.259305 -1.901702 H 1.952962 0.505898 -1.042409 Methanol-30water-NPT-pos-1_07237 FINAL SINGLE POINT ENERGY -115.609000553662 Magnitude (Debye) : 1.67085 O 2.375532 1.673225 -2.749975 H 2.806319 2.385788 -2.242842 C 2.485107 0.500943 -2.001988 H 2.067999 -0.280513 -2.569716 H 3.527191 0.262732 -1.857463 H 1.948209 0.491549 -1.059013 Methanol-30water-NPT-pos-1_07238 FINAL SINGLE POINT ENERGY -115.608969560110 Magnitude (Debye) : 1.65287 O 2.373723 1.675048 -2.746226 H 2.775788 2.391600 -2.234637 C 2.480075 0.501772 -2.006903 H 2.063682 -0.267048 -2.578073 H 3.528922 0.264763 -1.808625 H 1.943044 0.481422 -1.071603 Methanol-30water-NPT-pos-1_07239 FINAL SINGLE POINT ENERGY -115.609100732690 Magnitude (Debye) : 1.63673 O 2.371694 1.677468 -2.742651 H 2.745585 2.400179 -2.225843 C 2.475816 0.502495 -2.011224 H 2.053088 -0.264333 -2.595496 H 3.531606 0.266242 -1.758200 H 1.935184 0.475966 -1.078237 Methanol-30water-NPT-pos-1_07240 FINAL SINGLE POINT ENERGY -115.608907855927 Magnitude (Debye) : 1.62532 O 2.369443 1.680390 -2.739318 H 2.716517 2.412725 -2.215587 C 2.472497 0.502860 -2.014801 H 2.038994 -0.270224 -2.619852 H 3.530913 0.267973 -1.709659 H 1.923340 0.475241 -1.078999 Methanol-30water-NPT-pos-1_07241 FINAL SINGLE POINT ENERGY -115.607893340893 Magnitude (Debye) : 1.62030 O 2.367031 1.683783 -2.736225 H 2.688564 2.428851 -2.204055 C 2.469972 0.502477 -2.017570 H 2.025593 -0.279419 -2.646374 H 3.523753 0.270467 -1.666318 H 1.907435 0.478957 -1.076050 Methanol-30water-NPT-pos-1_07242 FINAL SINGLE POINT ENERGY -115.606397460683 Magnitude (Debye) : 1.62114 O 2.364566 1.687683 -2.733316 H 2.661122 2.446657 -2.192380 C 2.467903 0.501056 -2.019475 H 2.016824 -0.286451 -2.669968 H 3.508918 0.273872 -1.630791 H 1.888316 0.486526 -1.072772 Methanol-30water-NPT-pos-1_07243 FINAL SINGLE POINT ENERGY -115.605335371367 Magnitude (Debye) : 1.62606 O 2.362165 1.692153 -2.730520 H 2.633483 2.463559 -2.182032 C 2.465875 0.498532 -2.020454 H 2.015335 -0.287594 -2.686828 H 3.487193 0.277984 -1.604632 H 1.867228 0.497101 -1.072586 Methanol-30water-NPT-pos-1_07244 FINAL SINGLE POINT ENERGY -115.605270699184 Magnitude (Debye) : 1.63372 O 2.359921 1.697230 -2.727790 H 2.605245 2.477271 -2.174140 C 2.463468 0.495087 -2.020464 H 2.022159 -0.281483 -2.695094 H 3.461226 0.282283 -1.588117 H 1.845350 0.509630 -1.078047 Methanol-30water-NPT-pos-1_07245 FINAL SINGLE POINT ENERGY -115.605928421067 Magnitude (Debye) : 1.64398 O 2.357880 1.702874 -2.725119 H 2.576476 2.486529 -2.169035 C 2.460283 0.491121 -2.019491 H 2.036708 -0.269200 -2.695067 H 3.435227 0.286020 -1.580177 H 1.823510 0.522929 -1.090373 Methanol-30water-NPT-pos-1_07246 FINAL SINGLE POINT ENERGY -115.606502082828 Magnitude (Debye) : 1.65677 O 2.356046 1.708959 -2.722554 H 2.547654 2.491462 -2.166081 C 2.456001 0.487221 -2.017532 H 2.056883 -0.254179 -2.689312 H 3.414267 0.288374 -1.578598 H 1.802053 0.535777 -1.109306 Methanol-30water-NPT-pos-1_07247 FINAL SINGLE POINT ENERGY -115.606612014610 Magnitude (Debye) : 1.67059 O 2.354394 1.715269 -2.720184 H 2.519491 2.493570 -2.163764 C 2.450478 0.484088 -2.014565 H 2.079438 -0.241743 -2.682421 H 3.402868 0.288761 -1.580680 H 1.780799 0.547021 -1.133175 Methanol-30water-NPT-pos-1_07248 FINAL SINGLE POINT ENERGY -115.606802296231 Magnitude (Debye) : 1.68224 O 2.352894 1.721541 -2.718122 H 2.492678 2.495214 -2.160080 C 2.443834 0.482395 -2.010558 H 2.100928 -0.237602 -2.679783 H 3.403106 0.287182 -1.584240 H 1.759077 0.555667 -1.159142 Methanol-30water-NPT-pos-1_07249 FINAL SINGLE POINT ENERGY -115.607676744974 Magnitude (Debye) : 1.68909 O 2.351529 1.727519 -2.716455 H 2.467637 2.498575 -2.153257 C 2.436422 0.482548 -2.005594 H 2.119211 -0.245033 -2.684973 H 3.413384 0.284379 -1.588316 H 1.735895 0.560934 -1.183728 Methanol-30water-NPT-pos-1_07250 FINAL SINGLE POINT ENERGY -115.608555280878 Magnitude (Debye) : 1.69134 O 2.350304 1.733036 -2.715192 H 2.444417 2.504472 -2.142586 C 2.428684 0.484515 -2.000021 H 2.134342 -0.262490 -2.697390 H 3.429003 0.281633 -1.593009 H 1.710365 0.562252 -1.203665 Methanol-30water-NPT-pos-1_07251 FINAL SINGLE POINT ENERGY -115.608358457882 Magnitude (Debye) : 1.69163 O 2.349239 1.738052 -2.714242 H 2.422796 2.511864 -2.128808 C 2.421003 0.487905 -1.994401 H 2.147827 -0.284261 -2.712710 H 3.444095 0.280357 -1.598724 H 1.682367 0.559221 -1.216898 Methanol-30water-NPT-pos-1_07252 FINAL SINGLE POINT ENERGY -115.607197719992 Magnitude (Debye) : 1.69253 O 2.348354 1.742629 -2.713446 H 2.402494 2.518426 -2.113750 C 2.413626 0.492222 -1.989277 H 2.161161 -0.303456 -2.725577 H 3.453505 0.281744 -1.605527 H 1.653120 0.551616 -1.223235 Methanol-30water-NPT-pos-1_07253 FINAL SINGLE POINT ENERGY -115.606170807948 Magnitude (Debye) : 1.69509 O 2.347642 1.746863 -2.712620 H 2.383333 2.521708 -2.099485 C 2.406630 0.497061 -1.985002 H 2.175016 -0.314554 -2.731873 H 3.453894 0.286586 -1.612884 H 1.625138 0.539488 -1.224200 Methanol-30water-NPT-pos-1_07254 FINAL SINGLE POINT ENERGY -115.606223964275 Magnitude (Debye) : 1.69936 O 2.347066 1.750826 -2.711607 H 2.365276 2.520125 -2.087582 C 2.399946 0.502170 -1.981715 H 2.189181 -0.314525 -2.729656 H 3.444178 0.295211 -1.619650 H 1.601505 0.523278 -1.222214 Methanol-30water-NPT-pos-1_07255 FINAL SINGLE POINT ENERGY -115.607321897570 Magnitude (Debye) : 1.70555 O 2.346558 1.754534 -2.710310 H 2.348384 2.513485 -2.078649 C 2.393403 0.507459 -1.979385 H 2.202788 -0.303140 -2.719352 H 3.425639 0.307471 -1.624150 H 1.584911 0.503888 -1.219645 Methanol-30water-NPT-pos-1_07256 FINAL SINGLE POINT ENERGY -115.608506318000 Magnitude (Debye) : 1.71424 O 2.346034 1.757949 -2.708711 H 2.332735 2.503103 -2.072205 C 2.386783 0.513005 -1.977863 H 2.214566 -0.283025 -2.703747 H 3.401784 0.322779 -1.624295 H 1.576892 0.482613 -1.218129 Methanol-30water-NPT-pos-1_07257 FINAL SINGLE POINT ENERGY -115.608802366389 Magnitude (Debye) : 1.72537 O 2.345411 1.760994 -2.706864 H 2.318357 2.491541 -2.066832 C 2.379886 0.519046 -1.976907 H 2.223097 -0.259422 -2.687746 H 3.377693 0.340219 -1.617837 H 1.577428 0.461007 -1.218219 Methanol-30water-NPT-pos-1_07258 FINAL SINGLE POINT ENERGY -115.608467307081 Magnitude (Debye) : 1.73711 O 2.344614 1.763589 -2.704864 H 2.305202 2.481882 -2.060707 C 2.372624 0.525909 -1.976236 H 2.227204 -0.239062 -2.677370 H 3.358526 0.358780 -1.602918 H 1.584855 0.440674 -1.219315 Methanol-30water-NPT-pos-1_07259 FINAL SINGLE POINT ENERGY -115.608607030756 Magnitude (Debye) : 1.74638 O 2.343582 1.765714 -2.702783 H 2.293209 2.476606 -2.052491 C 2.365131 0.533815 -1.975646 H 2.226509 -0.227578 -2.677412 H 3.347353 0.377651 -1.578919 H 1.596110 0.423046 -1.219845 Methanol-30water-NPT-pos-1_07260 FINAL SINGLE POINT ENERGY -115.609203319378 Magnitude (Debye) : 1.75055 O 2.342262 1.767450 -2.700622 H 2.282391 2.476579 -2.042178 C 2.357792 0.542651 -1.975139 H 2.221886 -0.226426 -2.688640 H 3.343687 0.396365 -1.547134 H 1.607388 0.409202 -1.217816 Methanol-30water-NPT-pos-1_07261 FINAL SINGLE POINT ENERGY -115.608966977826 Magnitude (Debye) : 1.74850 O 2.340614 1.768991 -2.698300 H 2.272898 2.480824 -2.031273 C 2.351126 0.551930 -1.974911 H 2.215282 -0.232223 -2.707179 H 3.344011 0.414702 -1.510659 H 1.615206 0.399841 -1.211717 Methanol-30water-NPT-pos-1_07262 FINAL SINGLE POINT ENERGY -115.607383766968 Magnitude (Debye) : 1.74004 O 2.338599 1.770589 -2.695698 H 2.264973 2.487256 -2.022091 C 2.345579 0.560998 -1.975144 H 2.208976 -0.239212 -2.726813 H 3.343752 0.432495 -1.473477 H 1.617494 0.395437 -1.201480 Methanol-30water-NPT-pos-1_07263 FINAL SINGLE POINT ENERGY -115.605412959977 Magnitude (Debye) : 1.72533 O 2.336184 1.772487 -2.692717 H 2.258826 2.493749 -2.016743 C 2.341381 0.569250 -1.975814 H 2.204897 -0.242166 -2.741749 H 3.339080 0.449519 -1.439420 H 1.614062 0.396418 -1.188869 Methanol-30water-NPT-pos-1_07264 FINAL SINGLE POINT ENERGY -115.604335308594 Magnitude (Debye) : 1.70564 O 2.333348 1.774877 -2.689333 H 2.254532 2.498948 -2.016381 C 2.338541 0.576255 -1.976675 H 2.204323 -0.237921 -2.748110 H 3.327817 0.465474 -1.411463 H 1.606174 0.403158 -1.176963 Methanol-30water-NPT-pos-1_07265 FINAL SINGLE POINT ENERGY -115.604768989003 Magnitude (Debye) : 1.68458 O 2.330093 1.777872 -2.685623 H 2.251976 2.502689 -2.020866 C 2.336901 0.581805 -1.977346 H 2.207853 -0.225800 -2.744394 H 3.309675 0.479996 -1.391358 H 1.595647 0.415775 -1.169099 Methanol-30water-NPT-pos-1_07266 FINAL SINGLE POINT ENERGY -115.606181367258 Magnitude (Debye) : 1.66774 O 2.326441 1.781498 -2.681755 H 2.250860 2.506053 -2.028789 C 2.336207 0.585941 -1.977404 H 2.215434 -0.207638 -2.731562 H 3.286230 0.492684 -1.379437 H 1.584065 0.433938 -1.167907 Methanol-30water-NPT-pos-1_07267 FINAL SINGLE POINT ENERGY -115.607390174140 Magnitude (Debye) : 1.66005 O 2.322431 1.785704 -2.677956 H 2.250775 2.511034 -2.037839 C 2.336145 0.588970 -1.976450 H 2.226426 -0.187650 -2.713000 H 3.260775 0.503134 -1.374500 H 1.572347 0.456786 -1.174735 Methanol-30water-NPT-pos-1_07268 FINAL SINGLE POINT ENERGY -115.607668441241 Magnitude (Debye) : 1.66238 O 2.318115 1.790400 -2.674462 H 2.251321 2.519725 -2.045562 C 2.336376 0.591422 -1.974174 H 2.239757 -0.171805 -2.694041 H 3.237945 0.511009 -1.373899 H 1.560597 0.482961 -1.189452 Methanol-30water-NPT-pos-1_07269 FINAL SINGLE POINT ENERGY -115.607681241351 Magnitude (Debye) : 1.67056 O 2.313556 1.795526 -2.671456 H 2.252228 2.533196 -2.050337 C 2.336583 0.593909 -1.970441 H 2.254283 -0.166020 -2.680331 H 3.222796 0.516126 -1.374083 H 1.548161 0.510725 -1.210524 Methanol-30water-NPT-pos-1_07270 FINAL SINGLE POINT ENERGY -115.608370103867 Magnitude (Debye) : 1.67811 O 2.308826 1.801097 -2.669026 H 2.253404 2.550676 -2.052019 C 2.336558 0.596856 -1.965411 H 2.269244 -0.173142 -2.675017 H 3.219101 0.518559 -1.371800 H 1.533864 0.538124 -1.235351 Methanol-30water-NPT-pos-1_07271 FINAL SINGLE POINT ENERGY -115.609261638216 Magnitude (Debye) : 1.68040 O 2.304000 1.807187 -2.667162 H 2.254851 2.569705 -2.051767 C 2.336300 0.600309 -1.959526 H 2.284415 -0.190916 -2.676831 H 3.227446 0.518727 -1.365529 H 1.516490 0.563172 -1.260877 Methanol-30water-NPT-pos-1_07272 FINAL SINGLE POINT ENERGY -115.609173524236 Magnitude (Debye) : 1.67643 O 2.299156 1.813872 -2.665791 H 2.256556 2.587173 -2.051236 C 2.336037 0.603999 -1.953306 H 2.299797 -0.213185 -2.681195 H 3.244605 0.517410 -1.356033 H 1.495496 0.584049 -1.284395 Methanol-30water-NPT-pos-1_07273 FINAL SINGLE POINT ENERGY -115.607986246337 Magnitude (Debye) : 1.66829 O 2.294374 1.821170 -2.664836 H 2.258414 2.600497 -2.051744 C 2.336093 0.607566 -1.947134 H 2.315273 -0.233006 -2.683008 H 3.264906 0.515661 -1.345543 H 1.471691 0.599240 -1.304256 Methanol-30water-NPT-pos-1_07274 FINAL SINGLE POINT ENERGY -115.606668002336 Magnitude (Debye) : 1.65998 O 2.289732 1.829012 -2.664243 H 2.260228 2.608398 -2.053778 C 2.336717 0.610749 -1.941193 H 2.330528 -0.244993 -2.678633 H 3.282425 0.514618 -1.336431 H 1.447391 0.607630 -1.320074 Methanol-30water-NPT-pos-1_07275 FINAL SINGLE POINT ENERGY -115.606206102146 Magnitude (Debye) : 1.65664 O 2.285299 1.837225 -2.663996 H 2.261759 2.611199 -2.056823 C 2.337989 0.613457 -1.935515 H 2.345140 -0.246282 -2.666599 H 3.292613 0.515330 -1.330274 H 1.425844 0.608584 -1.332342 Methanol-30water-NPT-pos-1_07276 FINAL SINGLE POINT ENERGY -115.606761388958 Magnitude (Debye) : 1.66351 O 2.281120 1.845546 -2.664103 H 2.262782 2.610685 -2.059459 C 2.339834 0.615783 -1.930045 H 2.358718 -0.236756 -2.647683 H 3.293040 0.518648 -1.327477 H 1.410230 0.602006 -1.341796 Methanol-30water-NPT-pos-1_07277 FINAL SINGLE POINT ENERGY -115.607691554443 Magnitude (Debye) : 1.68393 O 2.277208 1.853661 -2.664575 H 2.263145 2.609509 -2.059780 C 2.342060 0.618003 -1.924690 H 2.371018 -0.219042 -2.624841 H 3.283633 0.525172 -1.327189 H 1.402751 0.588371 -1.348912 Methanol-30water-NPT-pos-1_07278 FINAL SINGLE POINT ENERGY -115.608083650352 Magnitude (Debye) : 1.71706 O 2.273551 1.861286 -2.665397 H 2.262796 2.610136 -2.056150 C 2.344409 0.620561 -1.919351 H 2.382060 -0.198232 -2.602941 H 3.266679 0.535229 -1.327349 H 1.404079 0.568664 -1.353660 Methanol-30water-NPT-pos-1_07279 FINAL SINGLE POINT ENERGY -115.607750040157 Magnitude (Debye) : 1.75749 O 2.270122 1.868251 -2.666486 H 2.261767 2.613675 -2.048076 C 2.346589 0.623985 -1.913988 H 2.392206 -0.180715 -2.587769 H 3.246548 0.548883 -1.324911 H 1.413174 0.544235 -1.355492 Methanol-30water-NPT-pos-1_07280 FINAL SINGLE POINT ENERGY -115.607490920125 Magnitude (Debye) : 1.79722 O 2.266883 1.874532 -2.667667 H 2.260122 2.619373 -2.036645 C 2.348339 0.628677 -1.908726 H 2.402099 -0.171582 -2.583817 H 3.228722 0.565971 -1.316500 H 1.427499 0.516584 -1.353517 Methanol-30water-NPT-pos-1_07281 FINAL SINGLE POINT ENERGY -115.607895008310 Magnitude (Debye) : 1.82857 O 2.263781 1.880207 -2.668694 H 2.257910 2.625149 -2.024138 C 2.349542 0.634693 -1.903914 H 2.412456 -0.171714 -2.591764 H 3.217831 0.586191 -1.299713 H 1.443684 0.487144 -1.346865 Methanol-30water-NPT-pos-1_07282 FINAL SINGLE POINT ENERGY -115.608444928577 Magnitude (Debye) : 1.84648 O 2.260765 1.885381 -2.669309 H 2.255148 2.628756 -2.013134 C 2.350336 0.641698 -1.900005 H 2.423846 -0.177333 -2.607980 H 3.215445 0.609196 -1.274600 H 1.458642 0.457207 -1.335229 Methanol-30water-NPT-pos-1_07283 FINAL SINGLE POINT ENERGY -115.608313487575 Magnitude (Debye) : 1.84934 O 2.257785 1.890121 -2.669302 H 2.251821 2.628788 -2.005634 C 2.351076 0.649165 -1.897296 H 2.436617 -0.182504 -2.626621 H 3.219404 0.634577 -1.244118 H 1.470709 0.428053 -1.319369 Methanol-30water-NPT-pos-1_07284 FINAL SINGLE POINT ENERGY -115.607425764745 Magnitude (Debye) : 1.83905 O 2.254796 1.894422 -2.668554 H 2.247890 2.625206 -2.002520 C 2.352168 0.656601 -1.895795 H 2.450956 -0.181966 -2.642149 H 3.225331 0.661766 -1.213006 H 1.480096 0.401141 -1.301261 Methanol-30water-NPT-pos-1_07285 FINAL SINGLE POINT ENERGY -115.606412425510 Magnitude (Debye) : 1.82047 O 2.251747 1.898204 -2.667044 H 2.243306 2.619437 -2.003324 C 2.353907 0.663652 -1.895268 H 2.466963 -0.172585 -2.650732 H 3.228834 0.690008 -1.186057 H 1.488334 0.378122 -1.283681 Methanol-30water-NPT-pos-1_07286 FINAL SINGLE POINT ENERGY -115.605985014999 Magnitude (Debye) : 1.80043 O 2.248580 1.901322 -2.664839 H 2.238018 2.614072 -2.006366 C 2.356436 0.670147 -1.895354 H 2.484754 -0.153727 -2.650708 H 3.226906 0.718431 -1.166882 H 1.497201 0.360586 -1.269465 Methanol-30water-NPT-pos-1_07287 FINAL SINGLE POINT ENERGY -115.606328343239 Magnitude (Debye) : 1.78571 O 2.245232 1.903632 -2.662067 H 2.231990 2.612118 -2.009369 C 2.359778 0.676112 -1.895651 H 2.504575 -0.127242 -2.642682 H 3.218441 0.746187 -1.157366 H 1.507813 0.349725 -1.260830 Methanol-30water-NPT-pos-1_07288 FINAL SINGLE POINT ENERGY -115.606986571061 Magnitude (Debye) : 1.78035 O 2.241643 1.905074 -2.658862 H 2.225216 2.615780 -2.010551 C 2.363865 0.681768 -1.895781 H 2.526929 -0.097281 -2.629490 H 3.204308 0.772597 -1.157470 H 1.520156 0.346044 -1.258975 Methanol-30water-NPT-pos-1_07289 FINAL SINGLE POINT ENERGY -115.607250591766 Magnitude (Debye) : 1.78355 O 2.237764 1.905741 -2.655312 H 2.217730 2.625328 -2.009638 C 2.368555 0.687487 -1.895433 H 2.552624 -0.069661 -2.615729 H 3.187259 0.797284 -1.165181 H 1.532988 0.349211 -1.263944 Methanol-30water-NPT-pos-1_07290 FINAL SINGLE POINT ENERGY -115.607001801699 Magnitude (Debye) : 1.78952 O 2.233550 1.905888 -2.651435 H 2.209623 2.638876 -2.008027 C 2.373651 0.693661 -1.894471 H 2.582565 -0.050206 -2.606302 H 3.171634 0.820267 -1.176655 H 1.544023 0.358042 -1.274704 Methanol-30water-NPT-pos-1_07291 FINAL SINGLE POINT ENERGY -115.606888844984 Magnitude (Debye) : 1.79012 O 2.228973 1.905852 -2.647234 H 2.201025 2.653294 -2.007945 C 2.378974 0.700497 -1.893064 H 2.617117 -0.042145 -2.603969 H 3.162499 0.841912 -1.186919 H 1.550428 0.370644 -1.289450 Methanol-30water-NPT-pos-1_07292 FINAL SINGLE POINT ENERGY -115.607438445186 Magnitude (Debye) : 1.77853 O 2.224027 1.905956 -2.642753 H 2.192070 2.665559 -2.011300 C 2.384493 0.707881 -1.891667 H 2.655385 -0.044342 -2.607623 H 3.163895 0.862639 -1.191465 H 1.549703 0.384798 -1.306186 Methanol-30water-NPT-pos-1_07293 FINAL SINGLE POINT ENERGY -115.608408982329 Magnitude (Debye) : 1.75189 O 2.218730 1.906429 -2.638115 H 2.182856 2.673798 -2.018881 C 2.390405 0.715461 -1.890742 H 2.695165 -0.052180 -2.613119 H 3.176685 0.882421 -1.188229 H 1.540827 0.398508 -1.323443 Methanol-30water-NPT-pos-1_07294 FINAL SINGLE POINT ENERGY -115.609017885311 Magnitude (Debye) : 1.71213 O 2.213126 1.907364 -2.633514 H 2.173428 2.677818 -2.030051 C 2.397061 0.722839 -1.890459 H 2.733665 -0.060088 -2.615697 H 3.197754 0.900523 -1.178389 H 1.525105 0.410457 -1.340777 Methanol-30water-NPT-pos-1_07295 FINAL SINGLE POINT ENERGY -115.608766621363 Magnitude (Debye) : 1.66552 O 2.207265 1.908711 -2.629193 H 2.163774 2.679159 -2.042834 C 2.404774 0.729699 -1.890642 H 2.768337 -0.063542 -2.611857 H 3.221434 0.915757 -1.165228 H 1.506038 0.420093 -1.358667 Methanol-30water-NPT-pos-1_07296 FINAL SINGLE POINT ENERGY -115.607985625576 Magnitude (Debye) : 1.62138 O 2.201203 1.910322 -2.625411 H 2.153852 2.680559 -2.054439 C 2.413683 0.735852 -1.890918 H 2.797413 -0.059934 -2.600080 H 3.241839 0.927037 -1.152289 H 1.488222 0.427330 -1.377894 Methanol-30water-NPT-pos-1_07297 FINAL SINGLE POINT ENERGY -115.607469404771 Magnitude (Debye) : 1.58959 O 2.195001 1.912037 -2.622395 H 2.143647 2.684739 -2.062240 C 2.423727 0.741246 -1.890877 H 2.820195 -0.048800 -2.580939 H 3.254508 0.933797 -1.142135 H 1.475966 0.432167 -1.398880 Methanol-30water-NPT-pos-1_07298 FINAL SINGLE POINT ENERGY -115.607510313170 Magnitude (Debye) : 1.57748 O 2.188721 1.913802 -2.620280 H 2.133257 2.692831 -2.064911 C 2.434676 0.745976 -1.890150 H 2.837219 -0.031850 -2.557001 H 3.257100 0.936168 -1.135836 H 1.472263 0.434446 -1.421327 Methanol-30water-NPT-pos-1_07299 FINAL SINGLE POINT ENERGY -115.607582802809 Magnitude (Debye) : 1.58709 O 2.182423 1.915715 -2.619073 H 2.122939 2.703521 -2.062989 C 2.446161 0.750280 -1.888456 H 2.850300 -0.012794 -2.532564 H 3.249556 0.934996 -1.132827 H 1.478255 0.433758 -1.444158 Methanol-30water-NPT-pos-1_07300 FINAL SINGLE POINT ENERGY -115.607179671915 Magnitude (Debye) : 1.61452 O 2.176158 1.917982 -2.618680 H 2.113050 2.713713 -2.058396 C 2.457726 0.754492 -1.885652 H 2.862247 0.003415 -2.512912 H 3.234052 0.931765 -1.130893 H 1.493087 0.429440 -1.465673 Methanol-30water-NPT-pos-1_07301 FINAL SINGLE POINT ENERGY -115.606632722552 Magnitude (Debye) : 1.65137 O 2.169980 1.920810 -2.618962 H 2.103919 2.720142 -2.053375 C 2.468917 0.758910 -1.881844 H 2.875945 0.012423 -2.502680 H 3.214688 0.928414 -1.126384 H 1.514072 0.420619 -1.483850 Methanol-30water-NPT-pos-1_07302 FINAL SINGLE POINT ENERGY -115.606693045008 Magnitude (Debye) : 1.68791 O 2.163953 1.924302 -2.619791 H 2.095711 2.720789 -2.049557 C 2.479425 0.763627 -1.877469 H 2.893017 0.012931 -2.503738 H 3.196523 0.926965 -1.115063 H 1.537321 0.406350 -1.496779 Methanol-30water-NPT-pos-1_07303 FINAL SINGLE POINT ENERGY -115.607519355512 Magnitude (Debye) : 1.71642 O 2.158142 1.928404 -2.621065 H 2.088373 2.715598 -2.047435 C 2.489192 0.768461 -1.873181 H 2.913131 0.007728 -2.514216 H 3.183702 0.928970 -1.093904 H 1.558940 0.385938 -1.503185 Methanol-30water-NPT-pos-1_07304 FINAL SINGLE POINT ENERGY -115.608444393126 Magnitude (Debye) : 1.73349 O 2.152610 1.932892 -2.622710 H 2.081643 2.706507 -2.046216 C 2.498386 0.773078 -1.869526 H 2.934626 0.002163 -2.529658 H 3.177486 0.935035 -1.063165 H 1.576562 0.359475 -1.502893 Methanol-30water-NPT-pos-1_07305 FINAL SINGLE POINT ENERGY -115.608565846429 Magnitude (Debye) : 1.74073 O 2.147398 1.937412 -2.624661 H 2.075106 2.696828 -2.044098 C 2.507242 0.777141 -1.866690 H 2.955662 0.001630 -2.545091 H 3.175902 0.944759 -1.026934 H 1.590300 0.328296 -1.496992 Methanol-30water-NPT-pos-1_07306 FINAL SINGLE POINT ENERGY -115.607767215849 Magnitude (Debye) : 1.74366 O 2.142528 1.941587 -2.626844 H 2.068325 2.689947 -2.039119 C 2.515905 0.780404 -1.864522 H 2.974996 0.009907 -2.556529 H 3.175360 0.957146 -0.991437 H 1.602393 0.294946 -1.487544 Methanol-30water-NPT-pos-1_07307 FINAL SINGLE POINT ENERGY -115.606801588458 Magnitude (Debye) : 1.74938 O 2.137998 1.945145 -2.629126 H 2.060986 2.687691 -2.030363 C 2.524375 0.782745 -1.862703 H 2.992283 0.028564 -2.561647 H 3.172573 0.971105 -0.962689 H 1.615847 0.262572 -1.476986 Methanol-30water-NPT-pos-1_07308 FINAL SINGLE POINT ENERGY -115.606331378720 Magnitude (Debye) : 1.76379 O 2.133784 1.947997 -2.631288 H 2.053000 2.689394 -2.018776 C 2.532530 0.784197 -1.860904 H 3.008175 0.056900 -2.559996 H 3.165606 0.985784 -0.944945 H 1.633090 0.234115 -1.467556 Methanol-30water-NPT-pos-1_07309 FINAL SINGLE POINT ENERGY -115.606359364992 Magnitude (Debye) : 1.78948 O 2.129847 1.950210 -2.633050 H 2.044459 2.692481 -2.006855 C 2.540164 0.784972 -1.858852 H 3.024384 0.092103 -2.553049 H 3.154153 1.000754 -0.940043 H 1.655210 0.211675 -1.460930 Methanol-30water-NPT-pos-1_07310 FINAL SINGLE POINT ENERGY -115.606495003849 Magnitude (Debye) : 1.82446 O 2.126143 1.951914 -2.634159 H 2.035494 2.694001 -1.997478 C 2.547026 0.785437 -1.856386 H 3.043597 0.129714 -2.543984 H 3.139489 1.016128 -0.947182 H 1.681702 0.196122 -1.458063 Methanol-30water-NPT-pos-1_07311 FINAL SINGLE POINT ENERGY -115.606486260802 Magnitude (Debye) : 1.86236 O 2.122640 1.953213 -2.634458 H 2.026133 2.692002 -1.992728 C 2.552864 0.786042 -1.853529 H 3.068939 0.164739 -2.536802 H 3.124320 1.032645 -0.962896 H 1.710532 0.186929 -1.459155 Methanol-30water-NPT-pos-1_07312 FINAL SINGLE POINT ENERGY -115.606461865035 Magnitude (Debye) : 1.89416 O 2.119317 1.954127 -2.633918 H 2.016241 2.686242 -1.993172 C 2.557528 0.787168 -1.850604 H 3.102674 0.193504 -2.534499 H 3.112407 1.051648 -0.981462 H 1.738439 0.182201 -1.463693 Methanol-30water-NPT-pos-1_07313 FINAL SINGLE POINT ENERGY -115.606626437977 Magnitude (Debye) : 1.91142 O 2.116158 1.954560 -2.632640 H 2.005505 2.678267 -1.997672 C 2.561103 0.789009 -1.848240 H 3.144635 0.215241 -2.537164 H 3.107567 1.074709 -0.996371 H 1.761582 0.179055 -1.470634 Methanol-30water-NPT-pos-1_07314 FINAL SINGLE POINT ENERGY -115.607094073153 Magnitude (Debye) : 1.90922 O 2.113145 1.954321 -2.630806 H 1.993474 2.670917 -2.003731 C 2.563972 0.791586 -1.847126 H 3.191782 0.231937 -2.541802 H 3.111919 1.102704 -1.003075 H 1.776694 0.174486 -1.478793 Methanol-30water-NPT-pos-1_07315 FINAL SINGLE POINT ENERGY -115.607624589471 Magnitude (Debye) : 1.88772 O 2.110253 1.953194 -2.628617 H 1.979684 2.667185 -2.008505 C 2.566727 0.794875 -1.847617 H 3.239377 0.246684 -2.544103 H 3.124369 1.134771 -1.001358 H 1.782482 0.166614 -1.487400 Methanol-30water-NPT-pos-1_07316 FINAL SINGLE POINT ENERGY -115.607687618628 Magnitude (Debye) : 1.85193 O 2.107442 1.951051 -2.626217 H 1.963887 2.668642 -2.010219 C 2.569951 0.798862 -1.849592 H 3.282660 0.262130 -2.540401 H 3.140884 1.168164 -0.994936 H 1.780436 0.155582 -1.496491 Methanol-30water-NPT-pos-1_07317 FINAL SINGLE POINT ENERGY -115.607104332335 Magnitude (Debye) : 1.80991 O 2.104652 1.947939 -2.623640 H 1.946287 2.674373 -2.009138 C 2.574028 0.803529 -1.852605 H 3.318027 0.279768 -2.528724 H 3.156368 1.199272 -0.988794 H 1.774298 0.143388 -1.506774 Methanol-30water-NPT-pos-1_07318 FINAL SINGLE POINT ENERGY -115.606332872830 Magnitude (Debye) : 1.77022 O 2.101807 1.944070 -2.620845 H 1.927544 2.681371 -2.007234 C 2.579083 0.808845 -1.856114 H 3.343632 0.299795 -2.509051 H 3.166461 1.224847 -0.986809 H 1.768574 0.132808 -1.519115 Methanol-30water-NPT-pos-1_07319 FINAL SINGLE POINT ENERGY -115.606014316837 Magnitude (Debye) : 1.73952 O 2.098832 1.939739 -2.617797 H 1.908514 2.686044 -2.006929 C 2.585016 0.814782 -1.859619 H 3.359694 0.321184 -2.483253 H 3.168414 1.242769 -0.990720 H 1.767117 0.126248 -1.534038 Methanol-30water-NPT-pos-1_07320 FINAL SINGLE POINT ENERGY -115.606299758705 Magnitude (Debye) : 1.72100 O 2.095671 1.935224 -2.614545 H 1.889926 2.685712 -2.009901 C 2.591548 0.821343 -1.862719 H 3.368603 0.341829 -2.454863 H 3.161327 1.252354 -0.999921 H 1.772284 0.125023 -1.551485 Methanol-30water-NPT-pos-1_07321 FINAL SINGLE POINT ENERGY -115.606737687815 Magnitude (Debye) : 1.71360 O 2.092304 1.930733 -2.611246 H 1.872140 2.679466 -2.016447 C 2.598267 0.828549 -1.865155 H 3.374617 0.358907 -2.428550 H 3.146124 1.254440 -1.011536 H 1.784612 0.129037 -1.570788 Methanol-30water-NPT-pos-1_07322 FINAL SINGLE POINT ENERGY -115.606881379241 Magnitude (Debye) : 1.71248 O 2.088742 1.926369 -2.608155 H 1.855024 2.668378 -2.025351 C 2.604729 0.836392 -1.866872 H 3.382636 0.369699 -2.408960 H 3.125375 1.251277 -1.020692 H 1.802794 0.136707 -1.590782 Methanol-30water-NPT-pos-1_07323 FINAL SINGLE POINT ENERGY -115.606862515394 Magnitude (Debye) : 1.71093 O 2.085016 1.922129 -2.605579 H 1.837964 2.655168 -2.034175 C 2.610641 0.844764 -1.868066 H 3.396006 0.372932 -2.399010 H 3.102716 1.246020 -1.021423 H 1.823926 0.145113 -1.610011 Methanol-30water-NPT-pos-1_07324 FINAL SINGLE POINT ENERGY -115.607167540405 Magnitude (Debye) : 1.70333 O 2.081162 1.917944 -2.603803 H 1.820065 2.643184 -2.040093 C 2.616044 0.853430 -1.869106 H 3.414669 0.369820 -2.398623 H 3.081551 1.241570 -1.008764 H 1.844221 0.150544 -1.627038 Methanol-30water-NPT-pos-1_07325 FINAL SINGLE POINT ENERGY -115.607880802200 Magnitude (Debye) : 1.68765 O 2.077198 1.913781 -2.603004 H 1.800633 2.634797 -2.041154 C 2.621318 0.862094 -1.870261 H 3.435436 0.363804 -2.405036 H 3.063455 1.239162 -0.981599 H 1.860305 0.149634 -1.640839 Methanol-30water-NPT-pos-1_07326 FINAL SINGLE POINT ENERGY -115.608263350170 Magnitude (Debye) : 1.66605 O 2.073101 1.909719 -2.603193 H 1.779687 2.630053 -2.037325 C 2.626946 0.870456 -1.871458 H 3.454013 0.359151 -2.414328 H 3.047664 1.237911 -0.943945 H 1.870728 0.140803 -1.651140 Methanol-30water-NPT-pos-1_07327 FINAL SINGLE POINT ENERGY -115.607633280658 Magnitude (Debye) : 1.64349 O 2.068809 1.905954 -2.604223 H 1.758057 2.626711 -2.030489 C 2.633226 0.878180 -1.872314 H 3.466914 0.359574 -2.422883 H 3.032182 1.235789 -0.903194 H 1.876634 0.125081 -1.658499 Methanol-30water-NPT-pos-1_07328 FINAL SINGLE POINT ENERGY -115.606318952813 Magnitude (Debye) : 1.62585 O 2.064252 1.902718 -2.605871 H 1.736941 2.621627 -2.023414 C 2.640147 0.884904 -1.872359 H 3.472432 0.367455 -2.428187 H 3.015252 1.230973 -0.867024 H 1.881011 0.105585 -1.664008 Methanol-30water-NPT-pos-1_07329 FINAL SINGLE POINT ENERGY -115.605394042110 Magnitude (Debye) : 1.61874 O 2.059394 1.900183 -2.607920 H 1.717287 2.612320 -2.018537 C 2.647448 0.890310 -1.871210 H 3.470947 0.383579 -2.429134 H 2.996096 1.222568 -0.841228 H 1.887210 0.086120 -1.668873 Methanol-30water-NPT-pos-1_07330 FINAL SINGLE POINT ENERGY -115.605492766832 Magnitude (Debye) : 1.62646 O 2.054251 1.898414 -2.610223 H 1.699382 2.597888 -2.017158 C 2.654700 0.894211 -1.868660 H 3.464954 0.407110 -2.426110 H 2.974989 1.210768 -0.828792 H 1.897774 0.069909 -1.674109 Methanol-30water-NPT-pos-1_07331 FINAL SINGLE POINT ENERGY -115.606214740479 Magnitude (Debye) : 1.65042 O 2.048893 1.897346 -2.612712 H 1.682666 2.579242 -2.019110 C 2.661376 0.896590 -1.864683 H 3.458843 0.435794 -2.420917 H 2.953095 1.196788 -0.829590 H 1.913900 0.058864 -1.680429 Methanol-30water-NPT-pos-1_07332 FINAL SINGLE POINT ENERGY -115.606710699467 Magnitude (Debye) : 1.68768 O 2.043423 1.896797 -2.615387 H 1.665793 2.558828 -2.022845 C 2.666920 0.897568 -1.859461 H 3.458092 0.466552 -2.416314 H 2.932259 1.182757 -0.840247 H 1.935338 0.053281 -1.688248 Methanol-30water-NPT-pos-1_07333 FINAL SINGLE POINT ENERGY -115.606645331689 Magnitude (Debye) : 1.73097 O 2.037952 1.896511 -2.618277 H 1.646972 2.539789 -2.026038 C 2.670879 0.897326 -1.853448 H 3.467483 0.496655 -2.414815 H 2.914764 1.171521 -0.854322 H 1.960509 0.051791 -1.697723 Methanol-30water-NPT-pos-1_07334 FINAL SINGLE POINT ENERGY -115.606548118942 Magnitude (Debye) : 1.77104 O 2.032558 1.896246 -2.621370 H 1.624679 2.524612 -2.026746 C 2.673112 0.896028 -1.847397 H 3.488778 0.524986 -2.417059 H 2.902878 1.166154 -0.863604 H 1.986800 0.051522 -1.708790 Methanol-30water-NPT-pos-1_07335 FINAL SINGLE POINT ENERGY -115.607025275913 Magnitude (Debye) : 1.79983 O 2.027256 1.895860 -2.624553 H 1.598485 2.513862 -2.024639 C 2.673900 0.893850 -1.842162 H 3.519635 0.552308 -2.421041 H 2.898040 1.168934 -0.861437 H 2.011131 0.048660 -1.721199 Methanol-30water-NPT-pos-1_07336 FINAL SINGLE POINT ENERGY -115.607832513055 Magnitude (Debye) : 1.81277 O 2.021987 1.895327 -2.627598 H 1.569372 2.505977 -2.021337 C 2.673848 0.891074 -1.838287 H 3.554840 0.580273 -2.423073 H 2.899983 1.180133 -0.846757 H 2.030898 0.039601 -1.734574 Methanol-30water-NPT-pos-1_07337 FINAL SINGLE POINT ENERGY -115.608125523072 Magnitude (Debye) : 1.80983 O 2.016656 1.894682 -2.630224 H 1.539237 2.498295 -2.019538 C 2.673626 0.888075 -1.835791 H 3.588611 0.610223 -2.419519 H 2.906613 1.197667 -0.824864 H 2.045075 0.022533 -1.748516 Methanol-30water-NPT-pos-1_07338 FINAL SINGLE POINT ENERGY -115.607683755705 Magnitude (Debye) : 1.79549 O 2.011190 1.893952 -2.632194 H 1.510011 2.488399 -2.021705 C 2.673726 0.885196 -1.834356 H 3.616326 0.642592 -2.408012 H 2.914857 1.218042 -0.803931 H 2.054787 -0.001489 -1.762696 Methanol-30water-NPT-pos-1_07339 FINAL SINGLE POINT ENERGY -115.607112937496 Magnitude (Debye) : 1.77707 O 2.005569 1.893110 -2.633375 H 1.482925 2.474982 -2.029118 C 2.674360 0.882651 -1.833596 H 3.635354 0.676871 -2.387903 H 2.921664 1.237672 -0.791068 H 2.062794 -0.028881 -1.776848 Methanol-30water-NPT-pos-1_07340 FINAL SINGLE POINT ENERGY -115.606993862612 Magnitude (Debye) : 1.76242 O 1.999842 1.892066 -2.633760 H 1.458120 2.458113 -2.041501 C 2.675490 0.880543 -1.833202 H 3.645359 0.711810 -2.360283 H 2.924574 1.253750 -0.790376 H 2.072279 -0.055031 -1.790704 Methanol-30water-NPT-pos-1_07341 FINAL SINGLE POINT ENERGY -115.607266619446 Magnitude (Debye) : 1.75723 O 1.994108 1.890665 -2.633457 H 1.434591 2.439084 -2.057116 C 2.676880 0.878925 -1.832971 H 3.648347 0.745713 -2.327789 H 2.921912 1.264650 -0.802491 H 2.085764 -0.075864 -1.803971 Methanol-30water-NPT-pos-1_07342 FINAL SINGLE POINT ENERGY -115.607316771421 Magnitude (Debye) : 1.76287 O 1.988492 1.888726 -2.632644 H 1.410499 2.419887 -2.073288 C 2.678152 0.877832 -1.832819 H 3.648391 0.776788 -2.294212 H 2.912844 1.270101 -0.824624 H 2.104556 -0.088834 -1.816363 Methanol-30water-NPT-pos-1_07343 FINAL SINGLE POINT ENERGY -115.606721491778 Magnitude (Debye) : 1.77556 O 1.983101 1.886089 -2.631514 H 1.383971 2.402328 -2.087367 C 2.678874 0.877282 -1.832832 H 3.650638 0.803546 -2.263712 H 2.897405 1.271254 -0.850758 H 2.128591 -0.093385 -1.827679 Methanol-30water-NPT-pos-1_07344 FINAL SINGLE POINT ENERGY -115.605722411746 Magnitude (Debye) : 1.78768 O 1.977960 1.882690 -2.630212 H 1.354242 2.387049 -2.097847 C 2.678735 0.877291 -1.833307 H 3.659306 0.825161 -2.239630 H 2.876422 1.270483 -0.872463 H 2.156501 -0.091108 -1.837878 Methanol-30water-NPT-pos-1_07345 FINAL SINGLE POINT ENERGY -115.605084639534 Magnitude (Debye) : 1.79095 O 1.972988 1.878583 -2.628797 H 1.322370 2.373088 -2.104917 C 2.677746 0.877929 -1.834677 H 3.675462 0.841599 -2.223382 H 2.851108 1.270496 -0.881264 H 2.185857 -0.085616 -1.847136 Methanol-30water-NPT-pos-1_07346 FINAL SINGLE POINT ENERGY -115.605259468004 Magnitude (Debye) : 1.77960 O 1.968023 1.873912 -2.627264 H 1.290890 2.358400 -2.109988 C 2.676311 0.879420 -1.837219 H 3.696359 0.853476 -2.214230 H 2.822380 1.272663 -0.872646 H 2.213692 -0.081825 -1.855818 Methanol-30water-NPT-pos-1_07347 FINAL SINGLE POINT ENERGY -115.605839007055 Magnitude (Debye) : 1.75236 O 1.962898 1.868841 -2.625596 H 1.262672 2.340871 -2.114706 C 2.675049 0.882133 -1.840777 H 3.716977 0.861792 -2.210066 H 2.790582 1.275803 -0.848889 H 2.237422 -0.084299 -1.864372 Methanol-30water-NPT-pos-1_07348 FINAL SINGLE POINT ENERGY -115.606278903191 Magnitude (Debye) : 1.71297 O 1.957513 1.863509 -2.623810 H 1.239768 2.319109 -2.120139 C 2.674480 0.886352 -1.844823 H 3.732304 0.867703 -2.208470 H 2.755987 1.276868 -0.817586 H 2.255846 -0.095001 -1.873183 Methanol-30water-NPT-pos-1_07349 FINAL SINGLE POINT ENERGY -115.606449851369 Magnitude (Debye) : 1.66920 O 1.951863 1.857996 -2.621970 H 1.222703 2.292800 -2.126368 C 2.674823 0.892033 -1.848719 H 3.738922 0.872359 -2.207450 H 2.719381 1.272722 -0.787588 H 2.269504 -0.112050 -1.882488 Methanol-30water-NPT-pos-1_07350 FINAL SINGLE POINT ENERGY -115.606535369877 Magnitude (Debye) : 1.63105 O 1.946038 1.852329 -2.620195 H 1.210242 2.262702 -2.132432 C 2.675971 0.898783 -1.851928 H 3.735711 0.876809 -2.205764 H 2.682135 1.261360 -0.765970 H 2.280046 -0.130695 -1.892389 Methanol-30water-NPT-pos-1_07351 FINAL SINGLE POINT ENERGY -115.606743938731 Magnitude (Debye) : 1.60830 O 1.940184 1.846490 -2.618638 H 1.199663 2.230342 -2.136563 C 2.677587 0.906017 -1.854072 H 3.724039 0.881948 -2.202997 H 2.645932 1.242246 -0.756869 H 2.289244 -0.145593 -1.902931 Methanol-30water-NPT-pos-1_07352 FINAL SINGLE POINT ENERGY -115.607160993569 Magnitude (Debye) : 1.60744 O 1.934450 1.840465 -2.617452 H 1.187695 2.197417 -2.136825 C 2.679188 0.913125 -1.854940 H 3.707620 0.888487 -2.199518 H 2.612455 1.216211 -0.761246 H 2.298356 -0.152678 -1.914183 Methanol-30water-NPT-pos-1_07353 FINAL SINGLE POINT ENERGY -115.607560433010 Magnitude (Debye) : 1.62889 O 1.928897 1.834291 -2.616742 H 1.172076 2.165034 -2.132087 C 2.680249 0.919573 -1.854519 H 3.691881 0.896962 -2.196280 H 2.583102 1.185256 -0.776836 H 2.307940 -0.150056 -1.926322 Methanol-30water-NPT-pos-1_07354 FINAL SINGLE POINT ENERGY -115.607467215653 Magnitude (Debye) : 1.66625 O 1.923433 1.828091 -2.616513 H 1.152850 2.133224 -2.122819 C 2.680348 0.924951 -1.853045 H 3.682418 0.907772 -2.194349 H 2.558734 1.152278 -0.798170 H 2.317907 -0.138237 -1.939691 Methanol-30water-NPT-pos-1_07355 FINAL SINGLE POINT ENERGY -115.606630107084 Magnitude (Debye) : 1.70879 O 1.917832 1.822051 -2.616676 H 1.132326 2.101209 -2.111032 C 2.679352 0.929007 -1.851040 H 3.682699 0.921242 -2.194165 H 2.539506 1.120618 -0.817152 H 2.327673 -0.120017 -1.954833 Methanol-30water-NPT-pos-1_07356 FINAL SINGLE POINT ENERGY -115.605636188957 Magnitude (Debye) : 1.74536 O 1.911828 1.816367 -2.617087 H 1.113715 2.068146 -2.099406 C 2.677526 0.931686 -1.849197 H 3.692363 0.937606 -2.194985 H 2.524982 1.093293 -0.825239 H 2.336358 -0.100033 -1.972443 Methanol-30water-NPT-pos-1_07357 FINAL SINGLE POINT ENERGY -115.605426371100 Magnitude (Debye) : 1.76775 O 1.905227 1.811194 -2.617603 H 1.099563 2.033719 -2.090288 C 2.675413 0.933143 -1.848061 H 3.707584 0.956882 -2.195041 H 2.514696 1.072116 -0.817485 H 2.343091 -0.083756 -1.993184 Methanol-30water-NPT-pos-1_07358 FINAL SINGLE POINT ENERGY -115.606016524566 Magnitude (Debye) : 1.77282 O 1.897958 1.806621 -2.618108 H 1.090759 1.998313 -2.085016 C 2.673573 0.933653 -1.847719 H 3.723089 0.978737 -2.192302 H 2.508725 1.057321 -0.795704 H 2.347456 -0.075750 -2.017335 Methanol-30water-NPT-pos-1_07359 FINAL SINGLE POINT ENERGY -115.606625523034 Magnitude (Debye) : 1.76374 O 1.890089 1.802662 -2.618524 H 1.086232 1.962876 -2.083669 C 2.672363 0.933422 -1.847850 H 3.734162 1.002472 -2.185237 H 2.507580 1.047987 -0.767307 H 2.349931 -0.077786 -2.044391 Methanol-30water-NPT-pos-1_07360 FINAL SINGLE POINT ENERGY -115.606746187195 Magnitude (Debye) : 1.74928 O 1.881792 1.799261 -2.618812 H 1.083214 1.928635 -2.085150 C 2.671888 0.932462 -1.848021 H 3.737799 1.027134 -2.173211 H 2.511580 1.042726 -0.741183 H 2.351973 -0.088091 -2.072890 Methanol-30water-NPT-pos-1_07361 FINAL SINGLE POINT ENERGY -115.606596017235 Magnitude (Debye) : 1.74027 O 1.873294 1.796319 -2.618952 H 1.078103 1.896745 -2.087685 C 2.672037 0.930628 -1.847909 H 3.733180 1.051699 -2.156567 H 2.520429 1.040147 -0.724439 H 2.355562 -0.102405 -2.100643 Methanol-30water-NPT-pos-1_07362 FINAL SINGLE POINT ENERGY -115.606687019716 Magnitude (Debye) : 1.74512 O 1.864789 1.793723 -2.618911 H 1.067895 1.867992 -2.089731 C 2.672550 0.927737 -1.847371 H 3.721768 1.075303 -2.136559 H 2.533153 1.039077 -0.721057 H 2.362551 -0.115931 -2.125273 Methanol-30water-NPT-pos-1_07363 FINAL SINGLE POINT ENERGY -115.607187168605 Magnitude (Debye) : 1.76643 O 1.856354 1.791368 -2.618600 H 1.051648 1.842711 -2.090917 C 2.673086 0.923675 -1.846441 H 3.707078 1.097432 -2.115171 H 2.548209 1.038646 -0.731581 H 2.374202 -0.124898 -2.144754 Methanol-30water-NPT-pos-1_07364 FINAL SINGLE POINT ENERGY -115.607654429525 Magnitude (Debye) : 1.80022 O 1.847935 1.789165 -2.617871 H 1.030927 1.820923 -2.092316 C 2.673308 0.918446 -1.845338 H 3.693866 1.118007 -2.094802 H 2.563631 1.038338 -0.753074 H 2.391000 -0.127378 -2.157793 Methanol-30water-NPT-pos-1_07365 FINAL SINGLE POINT ENERGY -115.607610609299 Magnitude (Debye) : 1.83770 O 1.839401 1.787037 -2.616563 H 1.008881 1.802544 -2.095776 C 2.672999 0.912195 -1.844484 H 3.686540 1.137235 -2.077778 H 2.577228 1.038034 -0.779263 H 2.412649 -0.123600 -2.164055 Methanol-30water-NPT-pos-1_07366 FINAL SINGLE POINT ENERGY -115.607134319282 Magnitude (Debye) : 1.86834 O 1.830644 1.784913 -2.614558 H 0.988690 1.787458 -2.102899 C 2.672191 0.905244 -1.844462 H 3.687210 1.155207 -2.065786 H 2.586903 1.038000 -0.801513 H 2.438132 -0.116016 -2.164275 Methanol-30water-NPT-pos-1_07367 FINAL SINGLE POINT ENERGY -115.606938865285 Magnitude (Debye) : 1.88306 O 1.821645 1.782724 -2.611822 H 0.972333 1.775479 -2.114312 C 2.671186 0.898121 -1.845809 H 3.694669 1.171525 -2.059544 H 2.591095 1.038640 -0.811680 H 2.465875 -0.109047 -2.160182 Methanol-30water-NPT-pos-1_07368 FINAL SINGLE POINT ENERGY -115.607514147734 Magnitude (Debye) : 1.87671 O 1.812505 1.780399 -2.608403 H 0.959981 1.766261 -2.129416 C 2.670422 0.891513 -1.848680 H 3.705136 1.185308 -2.058854 H 2.589194 1.039944 -0.806374 H 2.494058 -0.108080 -2.154057 Methanol-30water-NPT-pos-1_07369 FINAL SINGLE POINT ENERGY -115.608390826258 Magnitude (Debye) : 1.84962 O 1.803432 1.777855 -2.604409 H 0.950005 1.759257 -2.146540 C 2.670263 0.886095 -1.852709 H 3.714064 1.195566 -2.062918 H 2.581629 1.041077 -0.789075 H 2.521092 -0.117315 -2.147879 Methanol-30water-NPT-pos-1_07370 FINAL SINGLE POINT ENERGY -115.608839713107 Magnitude (Debye) : 1.80800 O 1.794694 1.774998 -2.599974 H 0.939590 1.753738 -2.163441 C 2.670860 0.882251 -1.857242 H 3.717765 1.201627 -2.070701 H 2.569604 1.040615 -0.767710 H 2.545974 -0.137249 -2.142452 Methanol-30water-NPT-pos-1_07371 FINAL SINGLE POINT ENERGY -115.608612258824 Magnitude (Debye) : 1.76182 O 1.786536 1.771738 -2.595219 H 0.926027 1.748856 -2.178104 C 2.672134 0.879928 -1.861670 H 3.714340 1.203411 -2.081216 H 2.554706 1.037197 -0.750490 H 2.568218 -0.163934 -2.137279 Methanol-30water-NPT-pos-1_07372 FINAL SINGLE POINT ENERGY -115.608013970743 Magnitude (Debye) : 1.72147 O 1.779081 1.768000 -2.590212 H 0.908277 1.743747 -2.189519 C 2.673826 0.878741 -1.865583 H 3.704030 1.201538 -2.093708 H 2.538603 1.029987 -0.743308 H 2.587477 -0.190885 -2.131282 Methanol-30water-NPT-pos-1_07373 FINAL SINGLE POINT ENERGY -115.607430788085 Magnitude (Debye) : 1.69473 O 1.772286 1.763743 -2.584971 H 0.887762 1.737620 -2.197937 C 2.675563 0.878181 -1.868765 H 3.689162 1.197296 -2.107764 H 2.522843 1.018833 -0.748889 H 2.603310 -0.211844 -2.123639 Methanol-30water-NPT-pos-1_07374 FINAL SINGLE POINT ENERGY -115.607079470898 Magnitude (Debye) : 1.68481 O 1.765983 1.758964 -2.579498 H 0.867681 1.729794 -2.204406 C 2.676931 0.877782 -1.871184 H 3.673634 1.192454 -2.123318 H 2.508702 1.004267 -0.766694 H 2.615178 -0.222591 -2.114244 Methanol-30water-NPT-pos-1_07375 FINAL SINGLE POINT ENERGY -115.606885812127 Magnitude (Debye) : 1.68971 O 1.759981 1.753703 -2.573822 H 0.851422 1.719726 -2.210003 C 2.677567 0.877215 -1.872995 H 3.661734 1.188858 -2.140485 H 2.497048 0.987429 -0.792948 H 2.622552 -0.221650 -2.103819 Methanol-30water-NPT-pos-1_07376 FINAL SINGLE POINT ENERGY -115.606542783816 Magnitude (Debye) : 1.70318 O 1.754150 1.748033 -2.568025 H 0.841139 1.706993 -2.215283 C 2.677304 0.876350 -1.874562 H 3.656433 1.187859 -2.159170 H 2.488218 0.969944 -0.820902 H 2.625006 -0.210416 -2.093846 Methanol-30water-NPT-pos-1_07377 FINAL SINGLE POINT ENERGY -115.605883828574 Magnitude (Debye) : 1.71698 O 1.748463 1.742050 -2.562234 H 0.837013 1.691275 -2.220086 C 2.676249 0.875305 -1.876407 H 3.657995 1.189854 -2.178643 H 2.482061 0.953662 -0.842032 H 2.622280 -0.192968 -2.086396 Methanol-30water-NPT-pos-1_07378 FINAL SINGLE POINT ENERGY -115.605402018809 Magnitude (Debye) : 1.72311 O 1.742989 1.735857 -2.556590 H 0.837230 1.672304 -2.223634 C 2.674722 0.874427 -1.878996 H 3.663990 1.194241 -2.197435 H 2.478367 0.940213 -0.849023 H 2.614296 -0.175371 -2.083765 Methanol-30water-NPT-pos-1_07379 FINAL SINGLE POINT ENERGY -115.605742489663 Magnitude (Debye) : 1.71614 O 1.737857 1.729551 -2.551216 H 0.838650 1.649861 -2.224838 C 2.673073 0.874160 -1.882439 H 3.670633 1.199812 -2.213705 H 2.477531 0.930573 -0.839652 H 2.601174 -0.163941 -2.087873 Methanol-30water-NPT-pos-1_07380 FINAL SINGLE POINT ENERGY -115.606802510787 Magnitude (Debye) : 1.69546 O 1.733179 1.723221 -2.546180 H 0.838143 1.623816 -2.222785 C 2.671520 0.874797 -1.886393 H 3.674382 1.205245 -2.225817 H 2.480744 0.924909 -0.818162 H 2.583322 -0.162526 -2.099523 Methanol-30water-NPT-pos-1_07381 FINAL SINGLE POINT ENERGY -115.607812884429 Magnitude (Debye) : 1.66610 O 1.728958 1.716940 -2.541475 H 0.834183 1.594291 -2.217262 C 2.670112 0.876276 -1.890292 H 3.672990 1.209454 -2.232785 H 2.489362 0.922757 -0.792607 H 2.561606 -0.170397 -2.117934 Methanol-30water-NPT-pos-1_07382 FINAL SINGLE POINT ENERGY -115.608148893454 Magnitude (Debye) : 1.63677 O 1.725043 1.710766 -2.537026 H 0.827673 1.561855 -2.208995 C 2.668767 0.878181 -1.893631 H 3.665972 1.211808 -2.234501 H 2.504154 0.923312 -0.771076 H 2.537451 -0.182759 -2.140903 Methanol-30water-NPT-pos-1_07383 FINAL SINGLE POINT ENERGY -115.607914910032 Magnitude (Debye) : 1.61649 O 1.721178 1.704747 -2.532723 H 0.821344 1.527593 -2.199388 C 2.667322 0.879943 -1.896094 H 3.654678 1.212227 -2.231760 H 2.525001 0.925675 -0.759423 H 2.512688 -0.193395 -2.165508 Methanol-30water-NPT-pos-1_07384 FINAL SINGLE POINT ENERGY -115.607735177464 Magnitude (Debye) : 1.61160 O 1.717093 1.698936 -2.528465 H 0.818227 1.492941 -2.189972 C 2.665585 0.881032 -1.897564 H 3.642012 1.211169 -2.226148 H 2.550955 0.929010 -0.760498 H 2.489250 -0.197185 -2.188871 Methanol-30water-NPT-pos-1_07385 FINAL SINGLE POINT ENERGY -115.608098419624 Magnitude (Debye) : 1.62439 O 1.712595 1.693403 -2.524197 H 0.820251 1.459340 -2.181906 C 2.663403 0.881079 -1.898113 H 3.631674 1.209433 -2.219752 H 2.580425 0.932644 -0.773983 H 2.468867 -0.191393 -2.208676 Methanol-30water-NPT-pos-1_07386 FINAL SINGLE POINT ENERGY -115.608720074119 Magnitude (Debye) : 1.65247 O 1.707600 1.688249 -2.519916 H 0.827497 1.427872 -2.175708 C 2.660748 0.879918 -1.898009 H 3.626875 1.207775 -2.214705 H 2.611416 0.936131 -0.796368 H 2.452848 -0.176047 -2.223462 Methanol-30water-NPT-pos-1_07387 FINAL SINGLE POINT ENERGY -115.608729448340 Magnitude (Debye) : 1.68930 O 1.702139 1.683599 -2.515656 H 0.838111 1.399003 -2.171192 C 2.657796 0.877629 -1.897710 H 3.628942 1.206474 -2.212667 H 2.641844 0.939309 -0.821212 H 2.441914 -0.153924 -2.232785 Methanol-30water-NPT-pos-1_07388 FINAL SINGLE POINT ENERGY -115.607604656226 Magnitude (Debye) : 1.72575 O 1.696328 1.679590 -2.511470 H 0.848839 1.372547 -2.167642 C 2.654936 0.874536 -1.897786 H 3.636679 1.205135 -2.214495 H 2.669924 0.942297 -0.840407 H 2.436067 -0.130295 -2.237268 Methanol-30water-NPT-pos-1_07389 FINAL SINGLE POINT ENERGY -115.606134007339 Magnitude (Debye) : 1.75282 O 1.690308 1.676338 -2.507400 H 0.856170 1.347937 -2.164206 C 2.652679 0.871160 -1.898687 H 3.646965 1.202894 -2.220261 H 2.694448 0.945339 -0.847145 H 2.434592 -0.112091 -2.238413 Methanol-30water-NPT-pos-1_07390 FINAL SINGLE POINT ENERGY -115.605578740881 Magnitude (Debye) : 1.76488 O 1.684178 1.673889 -2.503437 H 0.857800 1.324786 -2.160454 C 2.651514 0.868074 -1.900492 H 3.656091 1.198845 -2.229494 H 2.714688 0.948492 -0.839515 H 2.436361 -0.105932 -2.237933 Methanol-30water-NPT-pos-1_07391 FINAL SINGLE POINT ENERGY -115.606139637402 Magnitude (Debye) : 1.76158 O 1.677945 1.672185 -2.499505 H 0.853642 1.303407 -2.156749 C 2.651777 0.865659 -1.902893 H 3.660982 1.192416 -2.241477 H 2.730054 0.951401 -0.821558 H 2.440454 -0.115150 -2.236668 Methanol-30water-NPT-pos-1_07392 FINAL SINGLE POINT ENERGY -115.606942281774 Magnitude (Debye) : 1.74764 O 1.671551 1.671068 -2.495479 H 0.845632 1.284871 -2.154134 C 2.653568 0.863918 -1.905450 H 3.659956 1.183551 -2.255508 H 2.740024 0.953421 -0.800673 H 2.446635 -0.137764 -2.233899 Methanol-30water-NPT-pos-1_07393 FINAL SINGLE POINT ENERGY -115.607331298493 Magnitude (Debye) : 1.73095 O 1.664945 1.670325 -2.491238 H 0.836518 1.270530 -2.153807 C 2.656738 0.862515 -1.907819 H 3.653035 1.172757 -2.271111 H 2.744349 0.953932 -0.784158 H 2.455166 -0.167460 -2.227823 Methanol-30water-NPT-pos-1_07394 FINAL SINGLE POINT ENERGY -115.607545709076 Magnitude (Debye) : 1.72008 O 1.658146 1.669753 -2.486703 H 0.828525 1.261366 -2.156562 C 2.660948 0.860979 -1.909805 H 3.641899 1.161043 -2.288155 H 2.743257 0.952603 -0.777158 H 2.466250 -0.196634 -2.216698 Methanol-30water-NPT-pos-1_07395 FINAL SINGLE POINT ENERGY -115.608166835535 Magnitude (Debye) : 1.72182 O 1.651270 1.669204 -2.481861 H 0.822514 1.257532 -2.162492 C 2.665743 0.858895 -1.911332 H 3.629465 1.149743 -2.306862 H 2.737502 0.949512 -0.781971 H 2.479667 -0.218992 -2.199661 Methanol-30water-NPT-pos-1_07396 FINAL SINGLE POINT ENERGY -115.609289602075 Magnitude (Debye) : 1.73882 O 1.644527 1.668596 -2.476760 H 0.817776 1.258208 -2.170968 C 2.670644 0.856006 -1.912438 H 3.618996 1.140227 -2.327605 H 2.728319 0.945190 -0.797890 H 2.494706 -0.230825 -2.177000 Methanol-30water-NPT-pos-1_07397 FINAL SINGLE POINT ENERGY -115.610288482588 Magnitude (Debye) : 1.76838 O 1.638176 1.667909 -2.471488 H 0.812389 1.261794 -2.180861 C 2.675255 0.852256 -1.913307 H 3.612860 1.133523 -2.350470 H 2.717309 0.940618 -0.821213 H 2.510254 -0.231433 -2.150088 Methanol-30water-NPT-pos-1_07398 FINAL SINGLE POINT ENERGY -115.610227225183 Magnitude (Debye) : 1.80269 O 1.632474 1.667147 -2.466147 H 0.804144 1.266420 -2.190956 C 2.679350 0.847824 -1.914298 H 3.611536 1.130014 -2.374797 H 2.706290 0.937180 -0.845577 H 2.524906 -0.223189 -2.121202 Methanol-30water-NPT-pos-1_07399 FINAL SINGLE POINT ENERGY -115.608891695447 Magnitude (Debye) : 1.83111 O 1.627596 1.666301 -2.460822 H 0.791804 1.270621 -2.200425 C 2.682893 0.843123 -1.915884 H 3.613515 1.129397 -2.399030 H 2.697076 0.936491 -0.863334 H 2.537102 -0.211282 -2.093182 Methanol-30water-NPT-pos-1_07400 FINAL SINGLE POINT ENERGY -115.607243764386 Magnitude (Debye) : 1.84373 O 1.623585 1.665318 -2.455566 H 0.776038 1.273814 -2.209082 C 2.685968 0.838735 -1.918440 H 3.616183 1.130893 -2.421079 H 2.691257 0.940000 -0.868539 H 2.545334 -0.202605 -2.068862 Methanol-30water-NPT-pos-1_07401 FINAL SINGLE POINT ENERGY -115.606411856421 Magnitude (Debye) : 1.83503 O 1.620368 1.664107 -2.450401 H 0.759313 1.276234 -2.217243 C 2.688660 0.835232 -1.921988 H 3.616995 1.133574 -2.438952 H 2.690070 0.948433 -0.860257 H 2.548498 -0.203241 -2.050324 Methanol-30water-NPT-pos-1_07402 FINAL SINGLE POINT ENERGY -115.606396194581 Magnitude (Debye) : 1.80603 O 1.617829 1.662576 -2.445345 H 0.744800 1.278434 -2.225330 C 2.690963 0.832927 -1.926156 H 3.614346 1.136611 -2.451322 H 2.694345 0.961427 -0.843169 H 2.546286 -0.215237 -2.038340 Methanol-30water-NPT-pos-1_07403 FINAL SINGLE POINT ENERGY -115.606391525392 Magnitude (Debye) : 1.76361 O 1.615880 1.660668 -2.440431 H 0.735087 1.280732 -2.233520 C 2.692745 0.831738 -1.930373 H 3.607965 1.139424 -2.457854 H 2.704437 0.977652 -0.824818 H 2.539311 -0.235302 -2.032436 Methanol-30water-NPT-pos-1_07404 FINAL SINGLE POINT ENERGY -115.606061021311 Magnitude (Debye) : 1.71786 O 1.614512 1.658383 -2.435717 H 0.731300 1.282880 -2.241609 C 2.693779 0.831301 -1.934086 H 3.598932 1.141747 -2.459274 H 2.720175 0.995295 -0.812285 H 2.528839 -0.256770 -2.031437 Methanol-30water-NPT-pos-1_07405 FINAL SINGLE POINT ENERGY -115.605869230765 Magnitude (Debye) : 1.67896 O 1.613787 1.655785 -2.431278 H 0.732812 1.283999 -2.249067 C 2.693816 0.831185 -1.936871 H 3.589377 1.143614 -2.457200 H 2.740901 1.012543 -0.810314 H 2.516326 -0.272799 -2.033989 Methanol-30water-NPT-pos-1_07406 FINAL SINGLE POINT ENERGY -115.606429666726 Magnitude (Debye) : 1.65455 O 1.613815 1.652985 -2.427189 H 0.737559 1.282747 -2.255217 C 2.692653 0.831047 -1.938478 H 3.581827 1.145211 -2.453761 H 2.765589 1.027922 -0.820690 H 2.503063 -0.278542 -2.038849 Methanol-30water-NPT-pos-1_07407 FINAL SINGLE POINT ENERGY -115.607780853668 Magnitude (Debye) : 1.64789 O 1.614693 1.650123 -2.423520 H 0.742907 1.277703 -2.259461 C 2.690221 0.830707 -1.938880 H 3.578278 1.146609 -2.451032 H 2.793024 1.040514 -0.842146 H 2.489991 -0.272010 -2.045008 Methanol-30water-NPT-pos-1_07408 FINAL SINGLE POINT ENERGY -115.609123842781 Magnitude (Debye) : 1.65709 O 1.616433 1.647334 -2.420316 H 0.746897 1.267883 -2.261513 C 2.686643 0.830178 -1.938306 H 3.579329 1.147487 -2.450494 H 2.822023 1.050089 -0.870466 H 2.477606 -0.254289 -2.051756 Methanol-30water-NPT-pos-1_07409 FINAL SINGLE POINT ENERGY -115.609311830131 Magnitude (Debye) : 1.67551 O 1.618912 1.644720 -2.417598 H 0.749262 1.253177 -2.261519 C 2.682241 0.829671 -1.937231 H 3.583892 1.147052 -2.452792 H 2.851686 1.057134 -0.899033 H 2.465884 -0.229498 -2.058729 Methanol-30water-NPT-pos-1_07410 FINAL SINGLE POINT ENERGY -115.608081471729 Magnitude (Debye) : 1.69393 O 1.621883 1.642347 -2.415363 H 0.751491 1.234433 -2.260010 C 2.677482 0.829566 -1.936241 H 3.589681 1.144248 -2.457874 H 2.881501 1.062614 -0.920430 H 2.454277 -0.204291 -2.065898 Methanol-30water-NPT-pos-1_07411 FINAL SINGLE POINT ENERGY -115.606630376499 Magnitude (Debye) : 1.70406 O 1.625044 1.640251 -2.413598 H 0.755919 1.213148 -2.257708 C 2.672894 0.830325 -1.935791 H 3.594124 1.138098 -2.465328 H 2.911046 1.067334 -0.929297 H 2.441918 -0.186236 -2.073387 Methanol-30water-NPT-pos-1_07412 FINAL SINGLE POINT ENERGY -115.606186921410 Magnitude (Debye) : 1.70184 O 1.628129 1.638463 -2.412283 H 0.764506 1.190973 -2.255315 C 2.668993 0.832279 -1.935999 H 3.595170 1.127997 -2.474655 H 2.939316 1.071227 -0.924956 H 2.428195 -0.180754 -2.081049 Methanol-30water-NPT-pos-1_07413 FINAL SINGLE POINT ENERGY -115.606508611958 Magnitude (Debye) : 1.68864 O 1.630959 1.637016 -2.411401 H 0.777976 1.169265 -2.253382 C 2.666195 0.835404 -1.936660 H 3.591764 1.113839 -2.485444 H 2.964393 1.073271 -0.911426 H 2.413423 -0.188180 -2.088018 Methanol-30water-NPT-pos-1_07414 FINAL SINGLE POINT ENERGY -115.606562085613 Magnitude (Debye) : 1.67035 O 1.633467 1.635956 -2.410940 H 0.795532 1.148833 -2.252260 C 2.664757 0.839265 -1.937429 H 3.584019 1.096015 -2.497463 H 2.983915 1.072121 -0.894944 H 2.398937 -0.203733 -2.092729 Methanol-30water-NPT-pos-1_07415 FINAL SINGLE POINT ENERGY -115.606005231936 Magnitude (Debye) : 1.65567 O 1.635671 1.635339 -2.410888 H 0.815068 1.129877 -2.252105 C 2.664753 0.843204 -1.937986 H 3.573162 1.075324 -2.510715 H 2.995877 1.066828 -0.881338 H 2.386469 -0.220398 -2.093454 Methanol-30water-NPT-pos-1_07416 FINAL SINGLE POINT ENERGY -115.605420716596 Magnitude (Debye) : 1.65389 O 1.637638 1.635218 -2.411233 H 0.833803 1.112171 -2.252969 C 2.666115 0.846571 -1.938094 H 3.561241 1.052822 -2.525396 H 2.999194 1.057198 -0.874584 H 2.377437 -0.231969 -2.088882 Methanol-30water-NPT-pos-1_07417 FINAL SINGLE POINT ENERGY -115.605455859839 Magnitude (Debye) : 1.67199 O 1.639432 1.635616 -2.411950 H 0.849186 1.095478 -2.254937 C 2.668674 0.848863 -1.937643 H 3.550578 1.029631 -2.541702 H 2.993931 1.043866 -0.876285 H 2.372588 -0.234639 -2.078431 Methanol-30water-NPT-pos-1_07418 FINAL SINGLE POINT ENERGY -115.606039425156 Magnitude (Debye) : 1.71134 O 1.641073 1.636505 -2.413000 H 0.859716 1.080051 -2.258247 C 2.672224 0.849781 -1.936687 H 3.543062 1.006752 -2.559501 H 2.981346 1.028222 -0.885503 H 2.371895 -0.227480 -2.062324 Methanol-30water-NPT-pos-1_07419 FINAL SINGLE POINT ENERGY -115.606363153516 Magnitude (Debye) : 1.76609 O 1.642531 1.637791 -2.414342 H 0.865312 1.066866 -2.263313 C 2.676574 0.849252 -1.935485 H 3.539554 0.984970 -2.577991 H 2.963804 1.012297 -0.898777 H 2.374561 -0.212464 -2.041549 Methanol-30water-NPT-pos-1_07420 FINAL SINGLE POINT ENERGY -115.605681916017 Magnitude (Debye) : 1.82438 O 1.643757 1.639337 -2.415937 H 0.867003 1.057407 -2.270604 C 2.681582 0.847436 -1.934491 H 3.539754 0.964866 -2.595619 H 2.944463 0.998543 -0.910604 H 2.379046 -0.194216 -2.017713 Methanol-30water-NPT-pos-1_07421 FINAL SINGLE POINT ENERGY -115.604422487232 Magnitude (Debye) : 1.87245 O 1.644731 1.640996 -2.417764 H 0.866227 1.053125 -2.280458 C 2.687162 0.844685 -1.934219 H 3.542562 0.946888 -2.610377 H 2.926598 0.989418 -0.915059 H 2.383256 -0.179162 -1.992729 Methanol-30water-NPT-pos-1_07422 FINAL SINGLE POINT ENERGY -115.603915136939 Magnitude (Debye) : 1.89962 O 1.645501 1.642639 -2.419825 H 0.864141 1.054891 -2.292943 C 2.693258 0.841428 -1.934999 H 3.546702 0.931408 -2.620333 H 2.912681 0.986782 -0.908641 H 2.385110 -0.173527 -1.968371 Methanol-30water-NPT-pos-1_07423 FINAL SINGLE POINT ENERGY -115.604658510171 Magnitude (Debye) : 1.90198 O 1.646204 1.644173 -2.422139 H 0.861227 1.062661 -2.307811 C 2.699779 0.837972 -1.936771 H 3.551272 0.918724 -2.624159 H 2.903789 0.991351 -0.892603 H 2.383456 -0.180419 -1.945878 Methanol-30water-NPT-pos-1_07424 FINAL SINGLE POINT ENERGY -115.605643510391 Magnitude (Debye) : 1.88313 O 1.647045 1.645543 -2.424727 H 0.857218 1.075447 -2.324563 C 2.706499 0.834340 -1.939086 H 3.556068 0.909034 -2.621486 H 2.899782 1.002583 -0.872461 H 2.378721 -0.198002 -1.925926 Methanol-30water-NPT-pos-1_07425 FINAL SINGLE POINT ENERGY -115.605832806873 Magnitude (Debye) : 1.85212 O 1.648261 1.646713 -2.427603 H 0.851357 1.091611 -2.342587 C 2.713032 0.830329 -1.941303 H 3.561635 0.902410 -2.612979 H 2.899922 1.019005 -0.855192 H 2.372657 -0.220594 -1.908877 Methanol-30water-NPT-pos-1_07426 FINAL SINGLE POINT ENERGY -115.605398260489 Magnitude (Debye) : 1.81968 O 1.650071 1.647646 -2.430763 H 0.842918 1.109394 -2.361304 C 2.718909 0.825683 -1.942800 H 3.569060 0.898802 -2.600140 H 2.903351 1.038723 -0.846586 H 2.367460 -0.241532 -1.894966 Methanol-30water-NPT-pos-1_07427 FINAL SINGLE POINT ENERGY -115.605244909956 Magnitude (Debye) : 1.79448 O 1.652619 1.648290 -2.434196 H 0.831838 1.127462 -2.380257 C 2.723690 0.820240 -1.943127 H 3.579464 0.898047 -2.584831 H 2.909304 1.059864 -0.849914 H 2.364990 -0.255496 -1.884330 Methanol-30water-NPT-pos-1_07428 FINAL SINGLE POINT ENERGY -115.605896267707 Magnitude (Debye) : 1.78069 O 1.655956 1.648570 -2.437891 H 0.819111 1.145193 -2.399095 C 2.727073 0.813999 -1.942101 H 3.593318 0.899857 -2.568687 H 2.917197 1.080907 -0.865521 H 2.366360 -0.259587 -1.876957 Methanol-30water-NPT-pos-1_07429 FINAL SINGLE POINT ENERGY -115.606933354436 Magnitude (Debye) : 1.77732 O 1.660040 1.648407 -2.441855 H 0.806657 1.162545 -2.417496 C 2.728968 0.807122 -1.939843 H 3.609905 0.903787 -2.552698 H 2.926678 1.100943 -0.890819 H 2.371774 -0.253664 -1.872647 Methanol-30water-NPT-pos-1_07430 FINAL SINGLE POINT ENERGY -115.607287893825 Magnitude (Debye) : 1.77902 O 1.664788 1.647744 -2.446116 H 0.796721 1.179664 -2.435093 C 2.729505 0.799938 -1.936775 H 3.627293 0.909207 -2.537204 H 2.937685 1.119851 -0.920581 H 2.380466 -0.240405 -1.870984 Methanol-30water-NPT-pos-1_07431 FINAL SINGLE POINT ENERGY -115.606359447220 Magnitude (Debye) : 1.77831 O 1.670117 1.646570 -2.450718 H 0.791139 1.196496 -2.451470 C 2.728986 0.792927 -1.933505 H 3.642906 0.915340 -2.522252 H 2.950401 1.138255 -0.947902 H 2.390746 -0.225127 -1.871322 Methanol-30water-NPT-pos-1_07432 FINAL SINGLE POINT ENERGY -115.604861533261 Magnitude (Debye) : 1.76865 O 1.675989 1.644922 -2.455709 H 0.790753 1.212564 -2.466229 C 2.727805 0.786681 -1.930632 H 3.654336 0.921341 -2.508018 H 2.964962 1.156989 -0.966268 H 2.400328 -0.214795 -1.872824 Methanol-30water-NPT-pos-1_07433 FINAL SINGLE POINT ENERGY -115.604168807114 Magnitude (Debye) : 1.74735 O 1.682421 1.642877 -2.461123 H 0.795150 1.226943 -2.479065 C 2.726352 0.781783 -1.928482 H 3.660025 0.926416 -2.495041 H 2.980871 1.176058 -0.972237 H 2.407158 -0.215554 -1.874592 Methanol-30water-NPT-pos-1_07434 FINAL SINGLE POINT ENERGY -115.604566668123 Magnitude (Debye) : 1.71655 O 1.689475 1.640521 -2.466963 H 0.802760 1.238425 -2.489800 C 2.724904 0.778578 -1.926975 H 3.659611 0.929908 -2.484235 H 2.996577 1.193878 -0.966776 H 2.410463 -0.229391 -1.875850 Methanol-30water-NPT-pos-1_07435 FINAL SINGLE POINT ENERGY -115.605029742819 Magnitude (Debye) : 1.68188 O 1.697220 1.637925 -2.473195 H 0.811402 1.245821 -2.498367 C 2.723563 0.777020 -1.925720 H 3.653970 0.931359 -2.476749 H 3.009721 1.207613 -0.954069 H 2.411133 -0.252674 -1.876077 Methanol-30water-NPT-pos-1_07436 FINAL SINGLE POINT ENERGY -115.604898541518 Magnitude (Debye) : 1.65051 O 1.705676 1.635129 -2.479762 H 0.819157 1.248346 -2.504769 C 2.722277 0.776744 -1.924224 H 3.644966 0.930538 -2.473747 H 3.017899 1.214329 -0.939133 H 2.410993 -0.278229 -1.875012 Methanol-30water-NPT-pos-1_07437 FINAL SINGLE POINT ENERGY -115.604659181948 Magnitude (Debye) : 1.62928 O 1.714765 1.632132 -2.486602 H 0.825238 1.245925 -2.509025 C 2.720938 0.777270 -1.922082 H 3.634931 0.927406 -2.476098 H 3.019357 1.211987 -0.926046 H 2.411759 -0.298770 -1.872606 Methanol-30water-NPT-pos-1_07438 FINAL SINGLE POINT ENERGY -115.605124696565 Magnitude (Debye) : 1.62341 O 1.724298 1.628905 -2.493665 H 0.830313 1.239270 -2.511143 C 2.719472 0.778165 -1.919071 H 3.625918 0.922031 -2.483992 H 3.013353 1.199922 -0.917160 H 2.414439 -0.309161 -1.868990 Methanol-30water-NPT-pos-1_07439 FINAL SINGLE POINT ENERGY -115.606459141732 Magnitude (Debye) : 1.63527 O 1.734016 1.625411 -2.500913 H 0.836068 1.229652 -2.511164 C 2.717905 0.779103 -1.915204 H 3.619022 0.914514 -2.496605 H 3.000268 1.178935 -0.912854 H 2.419180 -0.307249 -1.864473 Methanol-30water-NPT-pos-1_07440 FINAL SINGLE POINT ENERGY -115.607954031350 Magnitude (Debye) : 1.66333 O 1.743649 1.621634 -2.508324 H 0.844332 1.218513 -2.509236 C 2.716384 0.779898 -1.910741 H 3.614145 0.904976 -2.512010 H 2.981537 1.151203 -0.911512 H 2.425293 -0.294011 -1.859531 Methanol-30water-NPT-pos-1_07441 FINAL SINGLE POINT ENERGY -115.608577291578 Magnitude (Debye) : 1.70156 O 1.752982 1.617594 -2.515885 H 0.856242 1.207091 -2.505668 C 2.715148 0.780512 -1.906149 H 3.610358 0.893631 -2.527464 H 2.959411 1.119970 -0.909769 H 2.431314 -0.273454 -1.854781 Methanol-30water-NPT-pos-1_07442 FINAL SINGLE POINT ENERGY -115.608002016629 Magnitude (Debye) : 1.74059 O 1.761885 1.613357 -2.523584 H 0.871752 1.196180 -2.500925 C 2.714478 0.781061 -1.901981 H 3.606613 0.880866 -2.539979 H 2.936457 1.088927 -0.903426 H 2.435167 -0.252107 -1.850917 Methanol-30water-NPT-pos-1_07443 FINAL SINGLE POINT ENERGY -115.607031622963 Magnitude (Debye) : 1.77048 O 1.770319 1.609019 -2.531402 H 0.889544 1.186041 -2.495560 C 2.714631 0.781760 -1.898667 H 3.602402 0.867258 -2.546960 H 2.914846 1.061289 -0.889294 H 2.434593 -0.237438 -1.848624 Methanol-30water-NPT-pos-1_07444 FINAL SINGLE POINT ENERGY -115.606669146855 Magnitude (Debye) : 1.78429 O 1.778316 1.604681 -2.539299 H 0.907351 1.176497 -2.490110 C 2.715758 0.782752 -1.896310 H 3.598159 0.853501 -2.546706 H 2.895768 1.038983 -0.867219 H 2.427980 -0.234862 -1.848500 Methanol-30water-NPT-pos-1_07445 FINAL SINGLE POINT ENERGY -115.606710773297 Magnitude (Debye) : 1.78052 O 1.785942 1.600425 -2.547221 H 0.922688 1.167231 -2.485038 C 2.717817 0.783896 -1.894623 H 3.595335 0.840288 -2.538689 H 2.879383 1.022486 -0.840605 H 2.415237 -0.244840 -1.851010 Methanol-30water-NPT-pos-1_07446 FINAL SINGLE POINT ENERGY -115.606278151268 Magnitude (Debye) : 1.76367 O 1.793245 1.596291 -2.555107 H 0.933796 1.158197 -2.480731 C 2.720547 0.784736 -1.893072 H 3.596164 0.828211 -2.523529 H 2.865243 1.011309 -0.814891 H 2.397977 -0.262773 -1.856398 Methanol-30water-NPT-pos-1_07447 FINAL SINGLE POINT ENERGY -115.605251818315 Magnitude (Debye) : 1.74251 O 1.800223 1.592268 -2.562894 H 0.940330 1.149918 -2.477573 C 2.723539 0.784684 -1.891100 H 3.603074 0.817707 -2.502616 H 2.852762 1.004599 -0.795342 H 2.378847 -0.281774 -1.864591 Methanol-30water-NPT-pos-1_07448 FINAL SINGLE POINT ENERGY -115.604486209259 Magnitude (Debye) : 1.72684 O 1.806829 1.588305 -2.570527 H 0.943381 1.143451 -2.476005 C 2.726384 0.783243 -1.888317 H 3.617772 0.809067 -2.477438 H 2.841473 1.001540 -0.785521 H 2.360643 -0.295630 -1.875181 Methanol-30water-NPT-pos-1_07449 FINAL SINGLE POINT ENERGY -115.604776090893 Magnitude (Debye) : 1.72390 O 1.813008 1.584341 -2.577963 H 0.944825 1.140029 -2.476505 C 2.728800 0.780105 -1.884601 H 3.640294 0.802486 -2.448906 H 2.831098 1.001545 -0.786606 H 2.345725 -0.300361 -1.887513 Methanol-30water-NPT-pos-1_07450 FINAL SINGLE POINT ENERGY -115.606091026536 Magnitude (Debye) : 1.73590 O 1.818751 1.580347 -2.585184 H 0.946461 1.140573 -2.479493 C 2.730713 0.775180 -1.880124 H 3.668604 0.798101 -2.417119 H 2.821519 1.004346 -0.797214 H 2.335708 -0.294672 -1.900805 Methanol-30water-NPT-pos-1_07451 FINAL SINGLE POINT ENERGY -115.607553707331 Magnitude (Debye) : 1.75911 O 1.824122 1.576342 -2.592194 H 0.949323 1.145337 -2.485227 C 2.732239 0.768588 -1.875295 H 3.699101 0.795984 -2.381749 H 2.812697 1.010035 -0.813532 H 2.331288 -0.280001 -1.914255 Methanol-30water-NPT-pos-1_07452 FINAL SINGLE POINT ENERGY -115.608209356357 Magnitude (Debye) : 1.78508 O 1.829263 1.572394 -2.599019 H 0.953349 1.153772 -2.493719 C 2.733614 0.760649 -1.870640 H 3.727741 0.796100 -2.342685 H 2.804541 1.019010 -0.829963 H 2.332095 -0.260450 -1.927145 Methanol-30water-NPT-pos-1_07453 FINAL SINGLE POINT ENERGY -115.607791861537 Magnitude (Debye) : 1.80385 O 1.834370 1.568599 -2.605685 H 0.957464 1.164662 -2.504716 C 2.735111 0.751880 -1.866620 H 3.751172 0.798276 -2.300513 H 2.796743 1.031689 -0.840685 H 2.336673 -0.242401 -1.938937 Methanol-30water-NPT-pos-1_07454 FINAL SINGLE POINT ENERGY -115.606988582772 Magnitude (Debye) : 1.80801 O 1.839654 1.565053 -2.612208 H 0.960080 1.176482 -2.517775 C 2.736955 0.742940 -1.863432 H 3.767483 0.802214 -2.256629 H 2.788644 1.047915 -0.841985 H 2.342862 -0.233198 -1.949295 Methanol-30water-NPT-pos-1_07455 FINAL SINGLE POINT ENERGY -115.606557060382 Magnitude (Debye) : 1.79560 O 1.845292 1.561810 -2.618588 H 0.959943 1.187897 -2.532410 C 2.739221 0.734460 -1.860906 H 3.776519 0.807551 -2.213076 H 2.779258 1.066345 -0.833985 H 2.348829 -0.238409 -1.957938 Methanol-30water-NPT-pos-1_07456 FINAL SINGLE POINT ENERGY -115.606304508280 Magnitude (Debye) : 1.77034 O 1.851379 1.558864 -2.624805 H 0.956954 1.198139 -2.548237 C 2.741731 0.726801 -1.858593 H 3.779801 0.813933 -2.172225 H 2.767514 1.084418 -0.820231 H 2.354289 -0.258800 -1.964353 Methanol-30water-NPT-pos-1_07457 FINAL SINGLE POINT ENERGY -115.605465576651 Magnitude (Debye) : 1.73976 O 1.857907 1.556148 -2.630821 H 0.952433 1.207074 -2.565011 C 2.744053 0.719943 -1.855983 H 3.780049 0.821080 -2.136373 H 2.752581 1.099040 -0.805620 H 2.360730 -0.289753 -1.967713 Methanol-30water-NPT-pos-1_07458 FINAL SINGLE POINT ENERGY -115.604084250816 Magnitude (Debye) : 1.71257 O 1.864805 1.553564 -2.636595 H 0.948632 1.214936 -2.582564 C 2.745669 0.713624 -1.852674 H 3.780282 0.828797 -2.107332 H 2.734084 1.107438 -0.794415 H 2.370370 -0.323795 -1.967174 Methanol-30water-NPT-pos-1_07459 FINAL SINGLE POINT ENERGY -115.603166718527 Magnitude (Debye) : 1.69617 O 1.871987 1.551020 -2.642099 H 0.947832 1.221958 -2.600727 C 2.746177 0.707547 -1.848448 H 3.782631 0.836917 -2.086104 H 2.712138 1.107736 -0.789220 H 2.384961 -0.353737 -1.962265 Methanol-30water-NPT-pos-1_07460 FINAL SINGLE POINT ENERGY -115.603585172865 Magnitude (Debye) : 1.69489 O 1.879408 1.548453 -2.647323 H 0.951490 1.228089 -2.619319 C 2.745427 0.701506 -1.843282 H 3.787425 0.845195 -2.072748 H 2.687265 1.099194 -0.790659 H 2.405210 -0.374527 -1.953089 Methanol-30water-NPT-pos-1_07461 FINAL SINGLE POINT ENERGY -115.605215891317 Magnitude (Debye) : 1.70886 O 1.887081 1.545837 -2.652262 H 0.959761 1.232904 -2.638161 C 2.743540 0.695432 -1.837333 H 3.793109 0.853250 -2.066459 H 2.660227 1.082253 -0.797375 H 2.430700 -0.383920 -1.940359 Methanol-30water-NPT-pos-1_07462 FINAL SINGLE POINT ENERGY -115.607064619401 Magnitude (Debye) : 1.73383 O 1.895072 1.543174 -2.656906 H 0.971448 1.235663 -2.657117 C 2.740825 0.689394 -1.830904 H 3.797057 0.860627 -2.065791 H 2.631838 1.058474 -0.806178 H 2.460021 -0.382662 -1.925349 Methanol-30water-NPT-pos-1_07463 FINAL SINGLE POINT ENERGY -115.608069765041 Magnitude (Debye) : 1.76230 O 1.903470 1.540475 -2.661228 H 0.984444 1.235513 -2.676116 C 2.737675 0.683605 -1.824385 H 3.796731 0.866947 -2.068910 H 2.602791 1.030287 -0.812569 H 2.490975 -0.374468 -1.909808 Methanol-30water-NPT-pos-1_07464 FINAL SINGLE POINT ENERGY -115.608004653357 Magnitude (Debye) : 1.78581 O 1.912344 1.537746 -2.665191 H 0.996586 1.231762 -2.695174 C 2.734460 0.678420 -1.818161 H 3.790632 0.872071 -2.073842 H 2.573611 1.000422 -0.811991 H 2.520929 -0.365540 -1.895783 Methanol-30water-NPT-pos-1_07465 FINAL SINGLE POINT ENERGY -115.607605650097 Magnitude (Debye) : 1.79769 O 1.921685 1.534970 -2.668748 H 1.006635 1.224182 -2.714363 C 2.731426 0.674265 -1.812460 H 3.778844 0.876184 -2.078694 H 2.544830 0.971093 -0.801762 H 2.547387 -0.362896 -1.885293 Methanol-30water-NPT-pos-1_07466 FINAL SINGLE POINT ENERGY -115.607522264846 Magnitude (Debye) : 1.79497 O 1.931384 1.532089 -2.671859 H 1.014855 1.213166 -2.733704 C 2.728602 0.671428 -1.807251 H 3.763159 0.879791 -2.081851 H 2.517274 0.943410 -0.782611 H 2.568656 -0.371271 -1.879914 Methanol-30water-NPT-pos-1_07467 FINAL SINGLE POINT ENERGY -115.607391006535 Magnitude (Debye) : 1.77903 O 1.941248 1.529022 -2.674491 H 1.022801 1.199671 -2.753073 C 2.725790 0.669837 -1.802274 H 3.746775 0.883595 -2.082102 H 2.492147 0.917466 -0.758476 H 2.584170 -0.390339 -1.880458 Methanol-30water-NPT-pos-1_07468 FINAL SINGLE POINT ENERGY -115.606629111621 Magnitude (Debye) : 1.75506 O 1.951060 1.525683 -2.676632 H 1.032497 1.184937 -2.772191 C 2.722669 0.669044 -1.797190 H 3.733500 0.888282 -2.078622 H 2.470769 0.892916 -0.734723 H 2.594230 -0.414910 -1.886934 Methanol-30water-NPT-pos-1_07469 FINAL SINGLE POINT ENERGY -115.605607807761 Magnitude (Debye) : 1.73054 O 1.960640 1.522010 -2.678288 H 1.045515 1.170147 -2.790703 C 2.718976 0.668440 -1.791733 H 3.726499 0.894249 -2.070767 H 2.454171 0.869499 -0.716205 H 2.599500 -0.437838 -1.898754 Methanol-30water-NPT-pos-1_07470 FINAL SINGLE POINT ENERGY -115.605268168962 Magnitude (Debye) : 1.71301 O 1.969884 1.517984 -2.679476 H 1.062355 1.156144 -2.808291 C 2.714642 0.667494 -1.785811 H 3.727036 0.901363 -2.057825 H 2.442803 0.847281 -0.706051 H 2.600696 -0.452898 -1.914987 Methanol-30water-NPT-pos-1_07471 FINAL SINGLE POINT ENERGY -115.606052249023 Magnitude (Debye) : 1.70761 O 1.978771 1.513634 -2.680205 H 1.082235 1.143280 -2.824788 C 2.709842 0.665863 -1.779515 H 3.733962 0.908897 -2.038947 H 2.436374 0.826668 -0.705140 H 2.598476 -0.456241 -1.934590 Methanol-30water-NPT-pos-1_07472 FINAL SINGLE POINT ENERGY -115.607518916904 Magnitude (Debye) : 1.71525 O 1.987352 1.509035 -2.680475 H 1.103278 1.131414 -2.840214 C 2.704938 0.663417 -1.773103 H 3.744297 0.915711 -2.013390 H 2.433808 0.808327 -0.711957 H 2.593432 -0.446851 -1.956582 Methanol-30water-NPT-pos-1_07473 FINAL SINGLE POINT ENERGY -115.608788948849 Magnitude (Debye) : 1.73194 O 1.995713 1.504297 -2.680279 H 1.123090 1.120099 -2.854723 C 2.700378 0.660227 -1.766939 H 3.754471 0.920582 -1.980889 H 2.433293 0.793046 -0.722757 H 2.586079 -0.426600 -1.980203 Methanol-30water-NPT-pos-1_07474 FINAL SINGLE POINT ENERGY -115.609221354436 Magnitude (Debye) : 1.74983 O 2.003935 1.499551 -2.679628 H 1.139616 1.108914 -2.868459 C 2.696596 0.656542 -1.761410 H 3.761501 0.922522 -1.941908 H 2.432501 0.781543 -0.732287 H 2.576840 -0.400115 -2.005052 Methanol-30water-NPT-pos-1_07475 FINAL SINGLE POINT ENERGY -115.608915784861 Magnitude (Debye) : 1.75985 O 2.012043 1.494924 -2.678565 H 1.151970 1.097842 -2.881334 C 2.693923 0.652751 -1.756790 H 3.763723 0.920979 -1.897648 H 2.429038 0.774193 -0.735457 H 2.566031 -0.374101 -2.031120 Methanol-30water-NPT-pos-1_07476 FINAL SINGLE POINT ENERGY -115.608491387828 Magnitude (Debye) : 1.75530 O 2.019986 1.490524 -2.677168 H 1.160770 1.087453 -2.892882 C 2.692499 0.649257 -1.753091 H 3.761078 0.915930 -1.849890 H 2.421071 0.770744 -0.729645 H 2.553928 -0.355544 -2.058519 Methanol-30water-NPT-pos-1_07477 FINAL SINGLE POINT ENERGY -115.608208198581 Magnitude (Debye) : 1.73472 O 2.027665 1.486434 -2.675539 H 1.167716 1.078746 -2.902310 C 2.692218 0.646283 -1.750025 H 3.755047 0.907850 -1.800715 H 2.407786 0.770187 -0.716154 H 2.541019 -0.348894 -2.086753 Methanol-30water-NPT-pos-1_07478 FINAL SINGLE POINT ENERGY -115.607574884467 Magnitude (Debye) : 1.70267 O 2.034994 1.482728 -2.673786 H 1.174702 1.072772 -2.908747 C 2.692743 0.643712 -1.747159 H 3.748217 0.897569 -1.752202 H 2.389379 0.770944 -0.699492 H 2.528298 -0.353991 -2.113986 Methanol-30water-NPT-pos-1_07479 FINAL SINGLE POINT ENERGY -115.606298538746 Magnitude (Debye) : 1.66811 O 2.041944 1.479477 -2.671993 H 1.182960 1.070226 -2.911530 C 2.693603 0.641140 -1.744111 H 3.743436 0.886017 -1.706160 H 2.366675 0.771289 -0.685186 H 2.517253 -0.366694 -2.137130 Methanol-30water-NPT-pos-1_07480 FINAL SINGLE POINT ENERGY -115.604911269395 Magnitude (Debye) : 1.64140 O 2.048565 1.476753 -2.670208 H 1.192565 1.071212 -2.910409 C 2.694343 0.638085 -1.740633 H 3.742701 0.873951 -1.664004 H 2.340731 0.769739 -0.677841 H 2.509478 -0.381452 -2.152827 Methanol-30water-NPT-pos-1_07481 FINAL SINGLE POINT ENERGY -115.604266308302 Magnitude (Debye) : 1.63129 O 2.054985 1.474627 -2.668433 H 1.202347 1.075209 -2.905584 C 2.694662 0.634168 -1.736591 H 3.746265 0.861780 -1.626793 H 2.312577 0.765281 -0.680145 H 2.506238 -0.393584 -2.158498 Methanol-30water-NPT-pos-1_07482 FINAL SINGLE POINT ENERGY -115.604748527043 Magnitude (Debye) : 1.64244 O 2.061384 1.473155 -2.666644 H 1.210258 1.081289 -2.897590 C 2.694464 0.629194 -1.731939 H 3.752559 0.849592 -1.595340 H 2.283050 0.757446 -0.692570 H 2.508222 -0.400391 -2.152940 Methanol-30water-NPT-pos-1_07483 FINAL SINGLE POINT ENERGY -115.606049665493 Magnitude (Debye) : 1.67380 O 2.067941 1.472364 -2.664821 H 1.214199 1.088544 -2.887014 C 2.693832 0.623159 -1.726696 H 3.758930 0.837356 -1.570205 H 2.252657 0.746303 -0.713383 H 2.515476 -0.401496 -2.136528 Methanol-30water-NPT-pos-1_07484 FINAL SINGLE POINT ENERGY -115.607352329851 Magnitude (Debye) : 1.71853 O 2.074773 1.472221 -2.662972 H 1.213058 1.096576 -2.874205 C 2.692949 0.616237 -1.720952 H 3.762706 0.825162 -1.551582 H 2.221445 0.732407 -0.738900 H 2.527427 -0.398883 -2.111196 Methanol-30water-NPT-pos-1_07485 FINAL SINGLE POINT ENERGY -115.607919178660 Magnitude (Debye) : 1.76583 O 2.081896 1.472624 -2.661137 H 1.207392 1.105763 -2.859123 C 2.692029 0.608763 -1.714845 H 3.762066 0.813378 -1.539154 H 2.189021 0.716678 -0.764156 H 2.542988 -0.396650 -2.080214 Methanol-30water-NPT-pos-1_07486 FINAL SINGLE POINT ENERGY -115.607731379389 Magnitude (Debye) : 1.80442 O 2.089237 1.473410 -2.659376 H 1.199248 1.117094 -2.841467 C 2.691217 0.601169 -1.708514 H 3.756541 0.802700 -1.532026 H 2.154903 0.700183 -0.784231 H 2.560790 -0.400065 -2.047593 Methanol-30water-NPT-pos-1_07487 FINAL SINGLE POINT ENERGY -115.607433975325 Magnitude (Debye) : 1.82633 O 2.096689 1.474381 -2.657734 H 1.191273 1.131715 -2.820969 C 2.690486 0.593842 -1.702048 H 3.747151 0.794110 -1.528768 H 2.119274 0.683834 -0.795966 H 2.579552 -0.413495 -2.017048 Methanol-30water-NPT-pos-1_07488 FINAL SINGLE POINT ENERGY -115.607319351931 Magnitude (Debye) : 1.82960 O 2.104164 1.475336 -2.656219 H 1.185688 1.150465 -2.797627 C 2.689573 0.586931 -1.695469 H 3.736176 0.788717 -1.527580 H 2.083665 0.668175 -0.799069 H 2.598382 -0.437833 -1.990934 Methanol-30water-NPT-pos-1_07489 FINAL SINGLE POINT ENERGY -115.606967914626 Magnitude (Debye) : 1.81873 O 2.111632 1.476092 -2.654787 H 1.183563 1.173627 -2.771793 C 2.688034 0.580266 -1.688757 H 3.726441 0.787513 -1.526566 H 2.050887 0.653383 -0.795762 H 2.616770 -0.469523 -1.969942 Methanol-30water-NPT-pos-1_07490 FINAL SINGLE POINT ENERGY -115.606198214026 Magnitude (Debye) : 1.80284 O 2.119126 1.476493 -2.653344 H 1.184554 1.200938 -2.744100 C 2.685433 0.573487 -1.681882 H 3.720181 0.791073 -1.524058 H 2.024181 0.639445 -0.789365 H 2.634332 -0.502216 -1.953681 Methanol-30water-NPT-pos-1_07491 FINAL SINGLE POINT ENERGY -115.605435610052 Magnitude (Debye) : 1.79188 O 2.126728 1.476416 -2.651777 H 1.187114 1.231793 -2.715287 C 2.681538 0.566253 -1.674824 H 3.717916 0.799297 -1.518877 H 2.006197 0.626328 -0.782886 H 2.650631 -0.529447 -1.941456 Methanol-30water-NPT-pos-1_07492 FINAL SINGLE POINT ENERGY -115.605249949466 Magnitude (Debye) : 1.79291 O 2.134536 1.475769 -2.649972 H 1.189187 1.265546 -2.686031 C 2.676420 0.558388 -1.667598 H 3.718089 0.811319 -1.510428 H 1.998301 0.614086 -0.778182 H 2.665177 -0.546488 -1.932738 Methanol-30water-NPT-pos-1_07493 FINAL SINGLE POINT ENERGY -115.605796082221 Magnitude (Debye) : 1.80744 O 2.142604 1.474477 -2.647843 H 1.189270 1.301778 -2.656852 C 2.670419 0.549923 -1.660272 H 3.717763 0.825655 -1.498601 H 2.000266 0.602871 -0.775605 H 2.677506 -0.551121 -1.927338 Methanol-30water-NPT-pos-1_07494 FINAL SINGLE POINT ENERGY -115.606698004452 Magnitude (Debye) : 1.83105 O 2.150888 1.472485 -2.645333 H 1.187362 1.340368 -2.628121 C 2.664029 0.541096 -1.652978 H 3.713881 0.840522 -1.483604 H 2.010249 0.592913 -0.773962 H 2.687282 -0.543843 -1.925465 Methanol-30water-NPT-pos-1_07495 FINAL SINGLE POINT ENERGY -115.607284300908 Magnitude (Debye) : 1.85521 O 2.159242 1.469765 -2.642411 H 1.185160 1.381309 -2.600149 C 2.657782 0.532326 -1.645910 H 3.704377 0.854201 -1.465792 H 2.025062 0.584450 -0.770762 H 2.694370 -0.527847 -1.927739 Methanol-30water-NPT-pos-1_07496 FINAL SINGLE POINT ENERGY -115.607267887165 Magnitude (Debye) : 1.87063 O 2.167456 1.466335 -2.639063 H 1.185358 1.424441 -2.573245 C 2.652130 0.524168 -1.639267 H 3.688799 0.865327 -1.445556 H 2.040845 0.577625 -0.762973 H 2.698882 -0.508669 -1.935136 Methanol-30water-NPT-pos-1_07497 FINAL SINGLE POINT ENERGY -115.607090189405 Magnitude (Debye) : 1.87079 O 2.175329 1.462259 -2.635280 H 1.190501 1.469260 -2.547708 C 2.647328 0.517215 -1.633172 H 3.668459 0.873066 -1.423241 H 2.054149 0.572329 -0.748387 H 2.701145 -0.492954 -1.948726 Methanol-30water-NPT-pos-1_07498 FINAL SINGLE POINT ENERGY -115.607381797078 Magnitude (Debye) : 1.85415 O 2.182725 1.457640 -2.631058 H 1.202033 1.514965 -2.523751 C 2.643376 0.511901 -1.627598 H 3.646212 0.877163 -1.399110 H 2.062961 0.568062 -0.727057 H 2.701541 -0.485971 -1.968986 Methanol-30water-NPT-pos-1_07499 FINAL SINGLE POINT ENERGY -115.607927029987 Magnitude (Debye) : 1.82441 O 2.189598 1.452595 -2.626397 H 1.219808 1.560663 -2.501402 C 2.640041 0.508290 -1.622400 H 3.625828 0.877822 -1.373345 H 2.066990 0.563930 -0.701772 H 2.700294 -0.488931 -1.994895 Methanol-30water-NPT-pos-1_07500 FINAL SINGLE POINT ENERGY -115.607924896648 Magnitude (Debye) : 1.78904 O 2.195995 1.447238 -2.621308 H 1.242150 1.605639 -2.480430 C 2.636998 0.506048 -1.617419 H 3.610963 0.875418 -1.346167 H 2.067052 0.558852 -0.677065 H 2.697416 -0.498463 -2.023582 Methanol-30water-NPT-pos-1_07501 FINAL SINGLE POINT ENERGY -115.607145809649 Magnitude (Debye) : 1.75681 O 2.202031 1.441664 -2.615820 H 1.266442 1.649519 -2.460361 C 2.633994 0.504639 -1.612538 H 3.603921 0.870098 -1.318053 H 2.064213 0.551861 -0.657589 H 2.692864 -0.508827 -2.051043 Methanol-30water-NPT-pos-1_07502 FINAL SINGLE POINT ENERGY -115.606216368703 Magnitude (Debye) : 1.73467 O 2.207833 1.435960 -2.609979 H 1.290144 1.692214 -2.440597 C 2.630956 0.503566 -1.607679 H 3.604797 0.861530 -1.289959 H 2.059209 0.542325 -0.646833 H 2.686727 -0.514693 -2.073347 Methanol-30water-NPT-pos-1_07503 FINAL SINGLE POINT ENERGY -115.605805975348 Magnitude (Debye) : 1.72536 O 2.213475 1.430229 -2.603848 H 1.311900 1.733610 -2.420623 C 2.628008 0.502490 -1.602780 H 3.611565 0.849008 -1.263308 H 2.052219 0.530032 -0.646473 H 2.679303 -0.512796 -2.087567 Methanol-30water-NPT-pos-1_07504 FINAL SINGLE POINT ENERGY -115.606082733737 Magnitude (Debye) : 1.72664 O 2.218945 1.424607 -2.597496 H 1.332075 1.773213 -2.400198 C 2.625409 0.501247 -1.597801 H 3.621007 0.831862 -1.239690 H 2.042816 0.515178 -0.656184 H 2.671081 -0.502498 -2.092262 Methanol-30water-NPT-pos-1_07505 FINAL SINGLE POINT ENERGY -115.606642109692 Magnitude (Debye) : 1.73269 O 2.224170 1.419274 -2.590995 H 1.352331 1.810038 -2.379356 C 2.623458 0.499826 -1.592733 H 3.629854 0.809869 -1.220423 H 2.030003 0.498283 -0.673740 H 2.662682 -0.485849 -2.087693 Methanol-30water-NPT-pos-1_07506 FINAL SINGLE POINT ENERGY -115.606996478861 Magnitude (Debye) : 1.73675 O 2.229065 1.414424 -2.584422 H 1.374616 1.842879 -2.358251 C 2.622416 0.498349 -1.587585 H 3.635636 0.783483 -1.206196 H 2.012390 0.480085 -0.695491 H 2.654789 -0.467393 -2.075855 Methanol-30water-NPT-pos-1_07507 FINAL SINGLE POINT ENERGY -115.607089663657 Magnitude (Debye) : 1.73377 O 2.233590 1.410227 -2.577854 H 1.400162 1.870796 -2.336973 C 2.622427 0.497024 -1.582346 H 3.637132 0.753849 -1.196862 H 1.988662 0.461427 -0.717357 H 2.648031 -0.453411 -2.060142 Methanol-30water-NPT-pos-1_07508 FINAL SINGLE POINT ENERGY -115.607375911553 Magnitude (Debye) : 1.72216 O 2.237782 1.406785 -2.571367 H 1.428936 1.893565 -2.315416 C 2.623442 0.496028 -1.576954 H 3.634540 0.722669 -1.191416 H 1.958411 0.443164 -0.736234 H 2.642834 -0.450061 -2.044347 Methanol-30water-NPT-pos-1_07509 FINAL SINGLE POINT ENERGY -115.607952726074 Magnitude (Debye) : 1.70456 O 2.241756 1.404109 -2.565031 H 1.459554 1.911863 -2.293232 C 2.625163 0.495304 -1.571336 H 3.629409 0.691963 -1.188117 H 1.922943 0.426130 -0.751103 H 2.639310 -0.460527 -2.031091 Methanol-30water-NPT-pos-1_07510 FINAL SINGLE POINT ENERGY -115.608053933421 Magnitude (Debye) : 1.68696 O 2.245685 1.402122 -2.558898 H 1.489695 1.927107 -2.269922 C 2.627067 0.494442 -1.565481 H 3.624236 0.663741 -1.184796 H 1.885397 0.411117 -0.762992 H 2.637276 -0.483067 -2.020767 Methanol-30water-NPT-pos-1_07511 FINAL SINGLE POINT ENERGY -115.607098944929 Magnitude (Debye) : 1.67611 O 2.249745 1.400695 -2.553002 H 1.516998 1.940939 -2.245046 C 2.628538 0.492782 -1.559468 H 3.621596 0.639660 -1.179339 H 1.849929 0.398827 -0.773889 H 2.636413 -0.511911 -2.011971 Methanol-30water-NPT-pos-1_07512 FINAL SINGLE POINT ENERGY -115.605561442869 Magnitude (Debye) : 1.67639 O 2.254060 1.399711 -2.547342 H 1.540100 1.954446 -2.218578 C 2.629074 0.489668 -1.553411 H 3.622942 0.620792 -1.170248 H 1.820524 0.389780 -0.785494 H 2.636412 -0.540088 -2.002828 Methanol-30water-NPT-pos-1_07513 FINAL SINGLE POINT ENERGY -115.604366081868 Magnitude (Debye) : 1.68839 O 2.258666 1.399109 -2.541869 H 1.559230 1.967591 -2.191184 C 2.628434 0.484645 -1.547410 H 3.627724 0.607573 -1.157039 H 1.800022 0.384242 -0.798464 H 2.637061 -0.561821 -1.991999 Methanol-30water-NPT-pos-1_07514 FINAL SINGLE POINT ENERGY -115.604035709216 Magnitude (Debye) : 1.70968 O 2.263522 1.398896 -2.536496 H 1.575919 1.979301 -2.164178 C 2.626685 0.477529 -1.541532 H 3.633477 0.599930 -1.140230 H 1.789558 0.382191 -0.812157 H 2.638255 -0.573663 -1.979088 Methanol-30water-NPT-pos-1_07515 FINAL SINGLE POINT ENERGY -115.604516564152 Magnitude (Debye) : 1.73665 O 2.268563 1.399095 -2.531114 H 1.592067 1.988144 -2.139157 C 2.624130 0.468416 -1.535837 H 3.636830 0.597442 -1.120972 H 1.788344 0.383327 -0.824671 H 2.639999 -0.574829 -1.964691 Methanol-30water-NPT-pos-1_07516 FINAL SINGLE POINT ENERGY -115.605372804755 Magnitude (Debye) : 1.76581 O 2.273744 1.399708 -2.525623 H 1.609014 1.993138 -2.117495 C 2.621203 0.457658 -1.530383 H 3.634740 0.599472 -1.100571 H 1.793765 0.387113 -0.833111 H 2.642380 -0.567260 -1.950347 Methanol-30water-NPT-pos-1_07517 FINAL SINGLE POINT ENERGY -115.606136026614 Magnitude (Debye) : 1.79404 O 2.279073 1.400673 -2.519955 H 1.626998 1.994292 -2.099942 C 2.618342 0.445839 -1.525220 H 3.625378 0.605247 -1.080125 H 1.801984 0.392859 -0.834200 H 2.645553 -0.555471 -1.938392 Methanol-30water-NPT-pos-1_07518 FINAL SINGLE POINT ENERGY -115.606761464595 Magnitude (Debye) : 1.81836 O 2.284611 1.401856 -2.514082 H 1.645049 1.992741 -2.086424 C 2.615860 0.433701 -1.520339 H 3.608557 0.613921 -1.060325 H 1.809214 0.399798 -0.825378 H 2.649694 -0.545777 -1.931575 Methanol-30water-NPT-pos-1_07519 FINAL SINGLE POINT ENERGY -115.607596399087 Magnitude (Debye) : 1.83632 O 2.290456 1.403063 -2.508011 H 1.661314 1.990459 -2.076139 C 2.613811 0.421980 -1.515639 H 3.585778 0.624631 -1.041370 H 1.813303 0.407095 -0.806132 H 2.654921 -0.544283 -1.932190 Methanol-30water-NPT-pos-1_07520 FINAL SINGLE POINT ENERGY -115.608572099852 Magnitude (Debye) : 1.84676 O 2.296705 1.404083 -2.501759 H 1.673761 1.989576 -2.067973 C 2.611957 0.411163 -1.510971 H 3.559953 0.636543 -1.022999 H 1.814541 0.413741 -0.778700 H 2.661159 -0.553866 -1.940828 Methanol-30water-NPT-pos-1_07521 FINAL SINGLE POINT ENERGY -115.608876238838 Magnitude (Debye) : 1.85054 O 2.303400 1.404745 -2.495325 H 1.681118 1.991454 -2.061136 C 2.609891 0.401344 -1.506227 H 3.534765 0.648857 -1.004672 H 1.814989 0.418519 -0.747457 H 2.668054 -0.572375 -1.955619 Methanol-30water-NPT-pos-1_07522 FINAL SINGLE POINT ENERGY -115.607955074244 Magnitude (Debye) : 1.85030 O 2.310496 1.404968 -2.488665 H 1.683555 1.996030 -2.055657 C 2.607230 0.392322 -1.501390 H 3.513684 0.660733 -0.985939 H 1.817001 0.420139 -0.717438 H 2.675029 -0.593946 -1.972821 Methanol-30water-NPT-pos-1_07523 FINAL SINGLE POINT ENERGY -115.606294584479 Magnitude (Debye) : 1.84932 O 2.317863 1.404768 -2.481704 H 1.682620 2.001884 -2.052357 C 2.603785 0.383842 -1.496479 H 3.498916 0.671140 -0.966910 H 1.822082 0.417486 -0.692965 H 2.681467 -0.612054 -1.988290 Methanol-30water-NPT-pos-1_07524 FINAL SINGLE POINT ENERGY -115.604920093219 Magnitude (Debye) : 1.84979 O 2.325333 1.404215 -2.474366 H 1.680490 2.006990 -2.052326 C 2.599622 0.375770 -1.491494 H 3.490849 0.678757 -0.948525 H 1.830400 0.409815 -0.676833 H 2.686883 -0.621836 -1.998708 Methanol-30water-NPT-pos-1_07525 FINAL SINGLE POINT ENERGY -115.604520924305 Magnitude (Debye) : 1.85180 O 2.332750 1.403378 -2.466607 H 1.679044 2.009619 -2.056302 C 2.595024 0.368139 -1.486396 H 3.488295 0.682082 -0.932372 H 1.840744 0.396848 -0.669968 H 2.691027 -0.621082 -2.002229 Methanol-30water-NPT-pos-1_07526 FINAL SINGLE POINT ENERGY -115.604989523815 Magnitude (Debye) : 1.85324 O 2.340011 1.402291 -2.458430 H 1.679213 2.008956 -2.064292 C 2.590409 0.361139 -1.481144 H 3.489278 0.679744 -0.920139 H 1.850682 0.378783 -0.671370 H 2.693952 -0.610469 -1.998729 Methanol-30water-NPT-pos-1_07527 FINAL SINGLE POINT ENERGY -115.605641669923 Magnitude (Debye) : 1.85071 O 2.347086 1.400938 -2.449895 H 1.680725 2.005305 -2.075523 C 2.586227 0.355084 -1.475720 H 3.491834 0.670834 -0.913030 H 1.856905 0.356236 -0.678345 H 2.696046 -0.593502 -1.989870 Methanol-30water-NPT-pos-1_07528 FINAL SINGLE POINT ENERGY -115.606006425487 Magnitude (Debye) : 1.84070 O 2.354010 1.399264 -2.441100 H 1.682241 1.999911 -2.088643 C 2.582867 0.350369 -1.470114 H 3.494542 0.655138 -0.911361 H 1.855929 0.330112 -0.687256 H 2.698014 -0.576043 -1.978900 Methanol-30water-NPT-pos-1_07529 FINAL SINGLE POINT ENERGY -115.606479668639 Magnitude (Debye) : 1.82091 O 2.360860 1.397203 -2.432154 H 1.681905 1.994405 -2.102142 C 2.580552 0.347371 -1.464297 H 3.496799 0.633207 -0.914394 H 1.845278 0.301460 -0.694895 H 2.700677 -0.564852 -1.969850 Methanol-30water-NPT-pos-1_07530 FINAL SINGLE POINT ENERGY -115.607607004946 Magnitude (Debye) : 1.79148 O 2.367703 1.394726 -2.423154 H 1.678234 1.989984 -2.114849 C 2.579259 0.346235 -1.458226 H 3.498895 0.606299 -0.920398 H 1.824776 0.271418 -0.699984 H 2.704550 -0.564800 -1.965919 Methanol-30water-NPT-pos-1_07531 FINAL SINGLE POINT ENERGY -115.608768501356 Magnitude (Debye) : 1.75589 O 2.374546 1.391878 -2.414155 H 1.670969 1.986703 -2.126263 C 2.578730 0.346678 -1.451918 H 3.501864 0.576152 -0.926936 H 1.797039 0.241272 -0.703683 H 2.709387 -0.576158 -1.967842 Methanol-30water-NPT-pos-1_07532 FINAL SINGLE POINT ENERGY -115.608739249515 Magnitude (Debye) : 1.72005 O 2.381326 1.388784 -2.405177 H 1.661309 1.983369 -2.136527 C 2.578574 0.348012 -1.445499 H 3.506996 0.544655 -0.931403 H 1.766627 0.212513 -0.708635 H 2.714171 -0.594547 -1.973739 Methanol-30water-NPT-pos-1_07533 FINAL SINGLE POINT ENERGY -115.607358882644 Magnitude (Debye) : 1.68975 O 2.387937 1.385610 -2.396216 H 1.651353 1.978152 -2.146074 C 2.578429 0.349394 -1.439159 H 3.515001 0.513486 -0.931717 H 1.738480 0.186724 -0.717437 H 2.717586 -0.613563 -1.980516 Methanol-30water-NPT-pos-1_07534 FINAL SINGLE POINT ENERGY -115.605673355201 Magnitude (Debye) : 1.66817 O 2.394282 1.382516 -2.387274 H 1.643142 1.969443 -2.155232 C 2.578085 0.350081 -1.433068 H 3.525240 0.483923 -0.926861 H 1.716578 0.165363 -0.731547 H 2.718540 -0.627533 -1.985377 Methanol-30water-NPT-pos-1_07535 FINAL SINGLE POINT ENERGY -115.604736500653 Magnitude (Debye) : 1.65581 O 2.400322 1.379616 -2.378366 H 1.637839 1.956516 -2.164003 C 2.577542 0.349540 -1.427335 H 3.535590 0.456881 -0.916994 H 1.703175 0.149545 -0.750849 H 2.716466 -0.632904 -1.986610 Methanol-30water-NPT-pos-1_07536 FINAL SINGLE POINT ENERGY -115.604763021696 Magnitude (Debye) : 1.65201 O 2.406098 1.376968 -2.369530 H 1.635297 1.939772 -2.172037 C 2.576979 0.347479 -1.422023 H 3.543112 0.433068 -0.903094 H 1.698455 0.139876 -0.773645 H 2.711402 -0.628608 -1.983809 Methanol-30water-NPT-pos-1_07537 FINAL SINGLE POINT ENERGY -115.605218976940 Magnitude (Debye) : 1.65623 O 2.411732 1.374585 -2.360825 H 1.634080 1.920590 -2.178748 C 2.576689 0.343834 -1.417176 H 3.545072 0.413096 -0.886418 H 1.700452 0.136354 -0.796847 H 2.703969 -0.616059 -1.977885 Methanol-30water-NPT-pos-1_07538 FINAL SINGLE POINT ENERGY -115.605412267857 Magnitude (Debye) : 1.66760 O 2.417397 1.372458 -2.352320 H 1.631984 1.900830 -2.183510 C 2.576999 0.338773 -1.412828 H 3.539781 0.397481 -0.868052 H 1.705335 0.138376 -0.816429 H 2.695273 -0.598992 -1.970952 Methanol-30water-NPT-pos-1_07539 FINAL SINGLE POINT ENERGY -115.605326046160 Magnitude (Debye) : 1.68372 O 2.423255 1.370601 -2.344077 H 1.627038 1.882076 -2.185893 C 2.578168 0.332654 -1.408986 H 3.527049 0.386591 -0.848635 H 1.708395 0.144933 -0.828301 H 2.686702 -0.582928 -1.965993 Methanol-30water-NPT-pos-1_07540 FINAL SINGLE POINT ENERGY -115.605628888577 Magnitude (Debye) : 1.70051 O 2.429389 1.369074 -2.336140 H 1.618597 1.864961 -2.185833 C 2.580260 0.325906 -1.405600 H 3.508248 0.380582 -0.828266 H 1.705924 0.154978 -0.829688 H 2.679576 -0.573775 -1.965997 Methanol-30water-NPT-pos-1_07541 FINAL SINGLE POINT ENERGY -115.606642839521 Magnitude (Debye) : 1.71411 O 2.435767 1.367976 -2.328522 H 1.607825 1.849010 -2.183661 C 2.583028 0.318841 -1.402579 H 3.486042 0.379342 -0.806565 H 1.697177 0.167730 -0.820402 H 2.674737 -0.575502 -1.972528 Methanol-30water-NPT-pos-1_07542 FINAL SINGLE POINT ENERGY -115.607650866353 Magnitude (Debye) : 1.72308 O 2.442269 1.367405 -2.321205 H 1.597184 1.833114 -2.179969 C 2.585958 0.311510 -1.399858 H 3.463720 0.382448 -0.782959 H 1.684784 0.182596 -0.803027 H 2.672339 -0.588148 -1.984500 Methanol-30water-NPT-pos-1_07543 FINAL SINGLE POINT ENERGY -115.607838312479 Magnitude (Debye) : 1.72929 O 2.448746 1.367405 -2.314149 H 1.589296 1.816286 -2.175412 C 2.588457 0.303739 -1.397432 H 3.444198 0.389161 -0.757217 H 1.673205 0.198856 -0.781781 H 2.672001 -0.607975 -1.998331 Methanol-30water-NPT-pos-1_07544 FINAL SINGLE POINT ENERGY -115.607287874930 Magnitude (Debye) : 1.73693 O 2.455094 1.367935 -2.307303 H 1.585875 1.798218 -2.170555 C 2.590080 0.295312 -1.395300 H 3.429058 0.398431 -0.730065 H 1.666664 0.215472 -0.761019 H 2.673156 -0.629567 -2.009460 Methanol-30water-NPT-pos-1_07545 FINAL SINGLE POINT ENERGY -115.606665774165 Magnitude (Debye) : 1.75066 O 2.461282 1.368880 -2.300619 H 1.587116 1.779475 -2.165780 C 2.590652 0.286126 -1.393384 H 3.418207 0.408928 -0.703472 H 1.667810 0.231161 -0.744174 H 2.675310 -0.648033 -2.013969 Methanol-30water-NPT-pos-1_07546 FINAL SINGLE POINT ENERGY -115.606456114194 Magnitude (Debye) : 1.77358 O 2.467370 1.370064 -2.294058 H 1.591616 1.761357 -2.161273 C 2.590256 0.276251 -1.391517 H 3.410392 0.419128 -0.680275 H 1.677223 0.244570 -0.733269 H 2.678148 -0.660269 -2.009528 Methanol-30water-NPT-pos-1_07547 FINAL SINGLE POINT ENERGY -115.606637620814 Magnitude (Debye) : 1.80564 O 2.473478 1.371290 -2.287598 H 1.596891 1.745511 -2.157076 C 2.589161 0.265938 -1.389493 H 3.404145 0.427490 -0.663350 H 1.693372 0.254462 -0.728727 H 2.681560 -0.665456 -1.995747 Methanol-30water-NPT-pos-1_07548 FINAL SINGLE POINT ENERGY -115.606745663423 Magnitude (Debye) : 1.84270 O 2.479730 1.372375 -2.281229 H 1.600443 1.733398 -2.153204 C 2.587740 0.255588 -1.387133 H 3.398581 0.432668 -0.654775 H 1.712807 0.259876 -0.729360 H 2.685644 -0.665179 -1.974203 Methanol-30water-NPT-pos-1_07549 FINAL SINGLE POINT ENERGY -115.606296617194 Magnitude (Debye) : 1.87736 O 2.486173 1.373186 -2.274947 H 1.601032 1.725780 -2.149796 C 2.586395 0.245723 -1.384326 H 3.393792 0.433725 -0.655287 H 1.730647 0.260245 -0.732578 H 2.690690 -0.663254 -1.948228 Methanol-30water-NPT-pos-1_07550 FINAL SINGLE POINT ENERGY -115.605477206514 Magnitude (Debye) : 1.90130 O 2.492740 1.373649 -2.268745 H 1.599387 1.722508 -2.147182 C 2.585474 0.236910 -1.381052 H 3.390882 0.430269 -0.664070 H 1.741688 0.255430 -0.735105 H 2.697094 -0.664914 -1.922246 Methanol-30water-NPT-pos-1_07551 FINAL SINGLE POINT ENERGY -115.605211141989 Magnitude (Debye) : 1.90836 O 2.499263 1.373730 -2.262608 H 1.597817 1.722730 -2.145821 C 2.585151 0.229606 -1.377375 H 3.391731 0.422485 -0.678890 H 1.742227 0.245624 -0.734313 H 2.705109 -0.674863 -1.900426 Methanol-30water-NPT-pos-1_07552 FINAL SINGLE POINT ENERGY -115.605950144766 Magnitude (Debye) : 1.89692 O 2.505550 1.373402 -2.256510 H 1.599035 1.725361 -2.146152 C 2.585347 0.223970 -1.373429 H 3.398473 0.411000 -0.696601 H 1.731860 0.231203 -0.729591 H 2.714473 -0.694653 -1.885042 Methanol-30water-NPT-pos-1_07553 FINAL SINGLE POINT ENERGY -115.606936254647 Magnitude (Debye) : 1.87042 O 2.511455 1.372625 -2.250417 H 1.604957 1.729538 -2.148454 C 2.585780 0.219775 -1.369386 H 3.412663 0.396601 -0.714038 H 1.713842 0.212690 -0.722628 H 2.724200 -0.721420 -1.875820 Methanol-30water-NPT-pos-1_07554 FINAL SINGLE POINT ENERGY -115.607240839732 Magnitude (Debye) : 1.83578 O 2.516929 1.371332 -2.244283 H 1.615953 1.734873 -2.152776 C 2.586152 0.216536 -1.365381 H 3.434280 0.379915 -0.729055 H 1.693616 0.190840 -0.716327 H 2.732819 -0.749299 -1.870837 Methanol-30water-NPT-pos-1_07555 FINAL SINGLE POINT ENERGY -115.606736211505 Magnitude (Debye) : 1.80070 O 2.522026 1.369437 -2.238063 H 1.630684 1.741512 -2.158941 C 2.586316 0.213723 -1.361458 H 3.461167 0.361255 -0.741085 H 1.676727 0.166701 -0.713366 H 2.738852 -0.772104 -1.867983 Methanol-30water-NPT-pos-1_07556 FINAL SINGLE POINT ENERGY -115.605945647456 Magnitude (Debye) : 1.77115 O 2.526886 1.366851 -2.231709 H 1.646545 1.749968 -2.166627 C 2.586338 0.210905 -1.357592 H 3.489448 0.340754 -0.750865 H 1.667311 0.141544 -0.715283 H 2.741200 -0.785260 -1.865902 Methanol-30water-NPT-pos-1_07557 FINAL SINGLE POINT ENERGY -115.605482000112 Magnitude (Debye) : 1.74993 O 2.531674 1.363514 -2.225186 H 1.660712 1.760746 -2.175477 C 2.586444 0.207797 -1.353742 H 3.514734 0.318606 -0.759591 H 1.667378 0.116708 -0.722152 H 2.739315 -0.786603 -1.864315 Methanol-30water-NPT-pos-1_07558 FINAL SINGLE POINT ENERGY -115.605469722564 Magnitude (Debye) : 1.73649 O 2.536498 1.359434 -2.218474 H 1.671484 1.773812 -2.185169 C 2.586933 0.204269 -1.349913 H 3.533385 0.295234 -0.768149 H 1.676571 0.093421 -0.732570 H 2.733239 -0.776546 -1.864042 Methanol-30water-NPT-pos-1_07559 FINAL SINGLE POINT ENERGY -115.605407389867 Magnitude (Debye) : 1.72738 O 2.541358 1.354713 -2.211573 H 1.679142 1.788195 -2.195414 C 2.588114 0.200353 -1.346183 H 3.543326 0.271310 -0.776702 H 1.692241 0.072623 -0.743800 H 2.723557 -0.757972 -1.866931 Methanol-30water-NPT-pos-1_07560 FINAL SINGLE POINT ENERGY -115.604818428450 Magnitude (Debye) : 1.71760 O 2.546164 1.349544 -2.204509 H 1.685667 1.802084 -2.205875 C 2.590251 0.196230 -1.342697 H 3.544415 0.247652 -0.784602 H 1.709939 0.054842 -0.752173 H 2.711260 -0.735761 -1.875618 Methanol-30water-NPT-pos-1_07561 FINAL SINGLE POINT ENERGY -115.604114654620 Magnitude (Debye) : 1.70228 O 2.550800 1.344163 -2.197325 H 1.693557 1.813418 -2.216120 C 2.593482 0.192149 -1.339652 H 3.538473 0.225072 -0.790497 H 1.724681 0.040202 -0.753981 H 2.697456 -0.715572 -1.892865 Methanol-30water-NPT-pos-1_07562 FINAL SINGLE POINT ENERGY -115.604180646713 Magnitude (Debye) : 1.67839 O 2.555202 1.338802 -2.190067 H 1.704554 1.820584 -2.225649 C 2.597711 0.188262 -1.337265 H 3.528957 0.204201 -0.792599 H 1.732992 0.028634 -0.746893 H 2.682999 -0.701713 -1.920283 Methanol-30water-NPT-pos-1_07563 FINAL SINGLE POINT ENERGY -115.604960637793 Magnitude (Debye) : 1.64607 O 2.559399 1.333640 -2.182764 H 1.718828 1.822898 -2.233991 C 2.602548 0.184459 -1.335758 H 3.520106 0.185339 -0.789181 H 1.734618 0.020181 -0.731154 H 2.668278 -0.695169 -1.956897 Methanol-30water-NPT-pos-1_07564 FINAL SINGLE POINT ENERGY -115.605421801093 Magnitude (Debye) : 1.60927 O 2.563520 1.328781 -2.175414 H 1.734763 1.820754 -2.240823 C 2.607416 0.180369 -1.335323 H 3.515484 0.168413 -0.779333 H 1.732439 0.015093 -0.709572 H 2.653379 -0.693517 -1.998782 Methanol-30water-NPT-pos-1_07565 FINAL SINGLE POINT ENERGY -115.604887111954 Magnitude (Debye) : 1.57495 O 2.567774 1.324259 -2.167990 H 1.749358 1.815443 -2.246044 C 2.611793 0.175521 -1.336061 H 3.516475 0.153088 -0.763731 H 1.730720 0.013630 -0.686298 H 2.638433 -0.692817 -2.040273 Methanol-30water-NPT-pos-1_07566 FINAL SINGLE POINT ENERGY -115.603691502887 Magnitude (Debye) : 1.55098 O 2.572386 1.320086 -2.160453 H 1.759291 1.808534 -2.249746 C 2.615398 0.169519 -1.337918 H 3.521799 0.138964 -0.744859 H 1.733221 0.015811 -0.665392 H 2.623788 -0.689701 -2.075773 Methanol-30water-NPT-pos-1_07567 FINAL SINGLE POINT ENERGY -115.602705391838 Magnitude (Debye) : 1.54332 O 2.577508 1.316304 -2.152774 H 1.762420 1.800954 -2.252039 C 2.618211 0.162132 -1.340707 H 3.528451 0.125709 -0.726383 H 1.742126 0.021285 -0.649880 H 2.609963 -0.682496 -2.101076 Methanol-30water-NPT-pos-1_07568 FINAL SINGLE POINT ENERGY -115.602498501025 Magnitude (Debye) : 1.55387 O 2.583139 1.313032 -2.144949 H 1.758882 1.792330 -2.252867 C 2.620376 0.153323 -1.344164 H 3.533272 0.113069 -0.712057 H 1.757693 0.029340 -0.641303 H 2.597500 -0.671519 -2.114040 Methanol-30water-NPT-pos-1_07569 FINAL SINGLE POINT ENERGY -115.602944177755 Magnitude (Debye) : 1.57981 O 2.589144 1.310446 -2.137006 H 1.750966 1.781161 -2.251968 C 2.622125 0.143251 -1.348023 H 3.534156 0.100825 -0.704802 H 1.778262 0.038991 -0.639536 H 2.586829 -0.659009 -2.114863 Methanol-30water-NPT-pos-1_07570 FINAL SINGLE POINT ENERGY -115.603486594687 Magnitude (Debye) : 1.61480 O 2.595327 1.308715 -2.128989 H 1.741893 1.765664 -2.249052 C 2.623721 0.132272 -1.352051 H 3.530629 0.088746 -0.706170 H 1.800504 0.049118 -0.642810 H 2.578143 -0.648911 -2.106148 Methanol-30water-NPT-pos-1_07571 FINAL SINGLE POINT ENERGY -115.603867447416 Magnitude (Debye) : 1.65114 O 2.601523 1.307937 -2.120945 H 1.734404 1.744645 -2.244038 C 2.625420 0.120898 -1.356068 H 3.523973 0.076572 -0.716146 H 1.820021 0.058638 -0.648085 H 2.571313 -0.646319 -2.092536 Methanol-30water-NPT-pos-1_07572 FINAL SINGLE POINT ENERGY -115.604595665299 Magnitude (Debye) : 1.68192 O 2.607647 1.308094 -2.112900 H 1.729830 1.717960 -2.237226 C 2.627392 0.109687 -1.359976 H 3.517037 0.064000 -0.733181 H 1.832540 0.066664 -0.651999 H 2.565877 -0.656116 -2.079414 Methanol-30water-NPT-pos-1_07573 FINAL SINGLE POINT ENERGY -115.606298884050 Magnitude (Debye) : 1.70305 O 2.613708 1.309046 -2.104855 H 1.727764 1.686538 -2.229329 C 2.629611 0.099052 -1.363806 H 3.513675 0.050674 -0.754542 H 1.835557 0.072570 -0.652322 H 2.561190 -0.680700 -2.070587 Methanol-30water-NPT-pos-1_07574 FINAL SINGLE POINT ENERGY -115.608455839219 Magnitude (Debye) : 1.71474 O 2.619779 1.310552 -2.096774 H 1.726350 1.652058 -2.221390 C 2.631825 0.089088 -1.367724 H 3.517639 0.036210 -0.777098 H 1.829564 0.075915 -0.649083 H 2.556695 -0.718089 -2.066395 Methanol-30water-NPT-pos-1_07575 FINAL SINGLE POINT ENERGY -115.609872462581 Magnitude (Debye) : 1.72159 O 2.625941 1.312327 -2.088609 H 1.723228 1.616404 -2.214579 C 2.633686 0.079589 -1.371910 H 3.530988 0.020281 -0.798468 H 1.817861 0.076329 -0.644418 H 2.552097 -0.762344 -2.064159 Methanol-30water-NPT-pos-1_07576 FINAL SINGLE POINT ENERGY -115.609927641569 Magnitude (Debye) : 1.73065 O 2.632201 1.314107 -2.080310 H 1.716940 1.581094 -2.209919 C 2.634974 0.070208 -1.376407 H 3.552807 0.002762 -0.817913 H 1.805107 0.073504 -0.641314 H 2.547323 -0.806022 -2.060366 Methanol-30water-NPT-pos-1_07577 FINAL SINGLE POINT ENERGY -115.608878792259 Magnitude (Debye) : 1.74840 O 2.638424 1.315678 -2.071853 H 1.708050 1.547007 -2.208043 C 2.635725 0.060624 -1.381085 H 3.579313 -0.016178 -0.836248 H 1.795702 0.067267 -0.642254 H 2.542394 -0.842584 -2.052533 Methanol-30water-NPT-pos-1_07578 FINAL SINGLE POINT ENERGY -115.607433583558 Magnitude (Debye) : 1.77794 O 2.644353 1.316879 -2.063244 H 1.699090 1.514590 -2.209140 C 2.636195 0.050632 -1.385719 H 3.605360 -0.036104 -0.854914 H 1.792702 0.057664 -0.648409 H 2.537332 -0.867700 -2.039955 Methanol-30water-NPT-pos-1_07579 FINAL SINGLE POINT ENERGY -115.606253558073 Magnitude (Debye) : 1.81767 O 2.649690 1.317574 -2.054517 H 1.693371 1.484232 -2.213080 C 2.636755 0.040187 -1.390091 H 3.626225 -0.056433 -0.875010 H 1.797319 0.044999 -0.659328 H 2.532090 -0.879721 -2.023806 Methanol-30water-NPT-pos-1_07580 FINAL SINGLE POINT ENERGY -115.605487912046 Magnitude (Debye) : 1.86172 O 2.654202 1.317647 -2.045721 H 1.693524 1.456507 -2.219630 C 2.637815 0.029423 -1.394046 H 3.638815 -0.076576 -0.896789 H 1.808801 0.029804 -0.672930 H 2.526496 -0.879808 -2.007026 Methanol-30water-NPT-pos-1_07581 FINAL SINGLE POINT ENERGY -115.604775322505 Magnitude (Debye) : 1.90161 O 2.657788 1.316994 -2.036907 H 1.700473 1.432212 -2.228621 C 2.639760 0.018657 -1.397502 H 3.642211 -0.096072 -0.919558 H 1.824631 0.012771 -0.685762 H 2.520178 -0.871801 -1.994076 Methanol-30water-NPT-pos-1_07582 FINAL SINGLE POINT ENERGY -115.604062661773 Magnitude (Debye) : 1.92865 O 2.660495 1.315536 -2.028101 H 1.713050 1.412244 -2.240075 C 2.642885 0.008342 -1.400439 H 3.637799 -0.114694 -0.941805 H 1.841210 -0.005378 -0.693694 H 2.512520 -0.861420 -1.990277 Methanol-30water-NPT-pos-1_07583 FINAL SINGLE POINT ENERGY -115.604112950327 Magnitude (Debye) : 1.93627 O 2.662495 1.313220 -2.019294 H 1.728300 1.397379 -2.254266 C 2.647266 -0.001077 -1.402903 H 3.629112 -0.132548 -0.961451 H 1.855197 -0.024036 -0.693210 H 2.502809 -0.854166 -2.000299 Methanol-30water-NPT-pos-1_07584 FINAL SINGLE POINT ENERGY -115.605486421132 Magnitude (Debye) : 1.92194 O 2.664018 1.310024 -2.010444 H 1.742552 1.388078 -2.271611 C 2.652650 -0.009389 -1.405035 H 3.621162 -0.150098 -0.976290 H 1.865106 -0.042806 -0.682951 H 2.490672 -0.852323 -2.025975 Methanol-30water-NPT-pos-1_07585 FINAL SINGLE POINT ENERGY -115.607500929858 Magnitude (Debye) : 1.88842 O 2.665250 1.305964 -2.001497 H 1.753109 1.384340 -2.292290 C 2.658473 -0.016748 -1.407062 H 3.618934 -0.168020 -0.984671 H 1.872034 -0.061474 -0.664481 H 2.476550 -0.853505 -2.064949 Methanol-30water-NPT-pos-1_07586 FINAL SINGLE POINT ENERGY -115.608916882040 Magnitude (Debye) : 1.84350 O 2.666242 1.301088 -1.992430 H 1.759687 1.385632 -2.315708 C 2.664093 -0.023554 -1.409213 H 3.625241 -0.186834 -0.986327 H 1.878902 -0.079898 -0.641610 H 2.461715 -0.852409 -2.111550 Methanol-30water-NPT-pos-1_07587 FINAL SINGLE POINT ENERGY -115.609163638350 Magnitude (Debye) : 1.79753 O 2.666901 1.295484 -1.983273 H 1.764504 1.390928 -2.340269 C 2.669087 -0.030251 -1.411608 H 3.639255 -0.206505 -0.982829 H 1.888919 -0.097926 -0.618840 H 2.447821 -0.843890 -2.159041 Methanol-30water-NPT-pos-1_07588 FINAL SINGLE POINT ENERGY -115.608576599012 Magnitude (Debye) : 1.75937 O 2.667081 1.289279 -1.974096 H 1.770916 1.398878 -2.363714 C 2.673354 -0.037187 -1.414244 H 3.657079 -0.226350 -0.977191 H 1.904351 -0.115410 -0.600018 H 2.436402 -0.824915 -2.201518 Methanol-30water-NPT-pos-1_07589 FINAL SINGLE POINT ENERGY -115.607974439144 Magnitude (Debye) : 1.73327 O 2.666683 1.282634 -1.964979 H 1.781702 1.408057 -2.383818 C 2.677038 -0.044551 -1.417047 H 3.673805 -0.245321 -0.972863 H 1.925937 -0.132265 -0.587557 H 2.428529 -0.795130 -2.234923 Methanol-30water-NPT-pos-1_07590 FINAL SINGLE POINT ENERGY -115.607833019681 Magnitude (Debye) : 1.71807 O 2.665725 1.275734 -1.955963 H 1.797910 1.417222 -2.399059 C 2.680400 -0.052362 -1.419934 H 3.685454 -0.262407 -0.972812 H 1.952768 -0.148537 -0.582121 H 2.424634 -0.756744 -2.257515 Methanol-30water-NPT-pos-1_07591 FINAL SINGLE POINT ENERGY -115.607703073410 Magnitude (Debye) : 1.70886 O 2.664359 1.268776 -1.947024 H 1.818442 1.425511 -2.409037 C 2.683735 -0.060471 -1.422833 H 3.690007 -0.276912 -0.979007 H 1.982423 -0.164442 -0.582578 H 2.424376 -0.714207 -2.270119 Methanol-30water-NPT-pos-1_07592 FINAL SINGLE POINT ENERGY -115.606729229743 Magnitude (Debye) : 1.69956 O 2.662851 1.261959 -1.938064 H 1.840267 1.432549 -2.414572 C 2.687325 -0.068585 -1.425671 H 3.687743 -0.288612 -0.992222 H 2.011354 -0.180366 -0.586234 H 2.426586 -0.673659 -2.276167 Methanol-30water-NPT-pos-1_07593 FINAL SINGLE POINT ENERGY -115.604873652345 Magnitude (Debye) : 1.68531 O 2.661528 1.255474 -1.928933 H 1.859311 1.438395 -2.417376 C 2.691371 -0.076333 -1.428379 H 3.681192 -0.297806 -1.012009 H 2.035646 -0.196798 -0.589552 H 2.429422 -0.641867 -2.281023 Methanol-30water-NPT-pos-1_07594 FINAL SINGLE POINT ENERGY -115.603395834305 Magnitude (Debye) : 1.66411 O 2.660671 1.249490 -1.919494 H 1.871975 1.443270 -2.419155 C 2.695882 -0.083389 -1.430934 H 3.674762 -0.305298 -1.036824 H 2.052181 -0.214174 -0.589478 H 2.430975 -0.624413 -2.289921 Methanol-30water-NPT-pos-1_07595 FINAL SINGLE POINT ENERGY -115.603393969149 Magnitude (Debye) : 1.63751 O 2.660406 1.244152 -1.909692 H 1.876749 1.447133 -2.420466 C 2.700582 -0.089623 -1.433451 H 3.673724 -0.312227 -1.064433 H 2.059812 -0.232679 -0.584918 H 2.430188 -0.623726 -2.304973 Methanol-30water-NPT-pos-1_07596 FINAL SINGLE POINT ENERGY -115.604482067989 Magnitude (Debye) : 1.61028 O 2.660659 1.239564 -1.899593 H 1.874790 1.449459 -2.420183 C 2.704980 -0.095166 -1.436188 H 3.682299 -0.319665 -1.092691 H 2.059820 -0.252096 -0.577332 H 2.427388 -0.638393 -2.323711 Methanol-30water-NPT-pos-1_07597 FINAL SINGLE POINT ENERGY -115.605633880683 Magnitude (Debye) : 1.58899 O 2.661222 1.235769 -1.889350 H 1.868976 1.449444 -2.416078 C 2.708644 -0.100355 -1.439401 H 3.701435 -0.328085 -1.120349 H 2.055312 -0.271840 -0.569938 H 2.423909 -0.664274 -2.340703 Methanol-30water-NPT-pos-1_07598 FINAL SINGLE POINT ENERGY -115.606377767492 Magnitude (Debye) : 1.57980 O 2.661864 1.232744 -1.879131 H 1.862315 1.446465 -2.406003 C 2.711436 -0.105609 -1.443218 H 3.727953 -0.337099 -1.147245 H 2.050020 -0.291138 -0.566202 H 2.421264 -0.696283 -2.350434 Methanol-30water-NPT-pos-1_07599 FINAL SINGLE POINT ENERGY -115.606969437561 Magnitude (Debye) : 1.58650 O 2.662411 1.230392 -1.869056 H 1.856702 1.440425 -2.388821 C 2.713531 -0.111317 -1.447632 H 3.755984 -0.345720 -1.173719 H 2.047223 -0.309249 -0.568588 H 2.420561 -0.729689 -2.349225 Methanol-30water-NPT-pos-1_07600 FINAL SINGLE POINT ENERGY -115.607886260161 Magnitude (Debye) : 1.60936 O 2.662792 1.228567 -1.859166 H 1.852360 1.431877 -2.364784 C 2.715278 -0.117752 -1.452552 H 3.779427 -0.352901 -1.199914 H 2.049072 -0.325632 -0.577900 H 2.422259 -0.760839 -2.335924 Methanol-30water-NPT-pos-1_07601 FINAL SINGLE POINT ENERGY -115.609114564402 Magnitude (Debye) : 1.64518 O 2.663040 1.227096 -1.849438 H 1.847844 1.421915 -2.335405 C 2.717077 -0.125031 -1.457859 H 3.793817 -0.357935 -1.225453 H 2.056309 -0.340050 -0.593074 H 2.426121 -0.787552 -2.311994 Methanol-30water-NPT-pos-1_07602 FINAL SINGLE POINT ENERGY -115.610016321329 Magnitude (Debye) : 1.68795 O 2.663257 1.225809 -1.839815 H 1.840637 1.411910 -2.302881 C 2.719308 -0.133084 -1.463413 H 3.797207 -0.360634 -1.249442 H 2.068226 -0.352607 -0.611251 H 2.431213 -0.809382 -2.281360 Methanol-30water-NPT-pos-1_07603 FINAL SINGLE POINT ENERGY -115.609878995309 Magnitude (Debye) : 1.72980 O 2.663539 1.224560 -1.830265 H 1.828362 1.403124 -2.269159 C 2.722275 -0.141653 -1.469058 H 3.790473 -0.361364 -1.270626 H 2.082912 -0.363723 -0.628179 H 2.435963 -0.827658 -2.249963 Methanol-30water-NPT-pos-1_07604 FINAL SINGLE POINT ENERGY -115.608727811179 Magnitude (Debye) : 1.76254 O 2.663880 1.223242 -1.820828 H 1.810271 1.396346 -2.235079 C 2.726124 -0.150334 -1.474627 H 3.777291 -0.361022 -1.287559 H 2.097894 -0.373976 -0.639178 H 2.438413 -0.844970 -2.224619 Methanol-30water-NPT-pos-1_07605 FINAL SINGLE POINT ENERGY -115.607418348282 Magnitude (Debye) : 1.78008 O 2.664132 1.221782 -1.811624 H 1.787999 1.391776 -2.200185 C 2.730741 -0.158711 -1.479974 H 3.763640 -0.360919 -1.298841 H 2.111193 -0.383821 -0.640694 H 2.436842 -0.863713 -2.210962 Methanol-30water-NPT-pos-1_07606 FINAL SINGLE POINT ENERGY -115.606846603508 Magnitude (Debye) : 1.78082 O 2.664048 1.220119 -1.802803 H 1.764938 1.389192 -2.163348 C 2.735718 -0.166553 -1.485009 H 3.756283 -0.362500 -1.303443 H 2.122336 -0.393306 -0.631842 H 2.430610 -0.884155 -2.211221 Methanol-30water-NPT-pos-1_07607 FINAL SINGLE POINT ENERGY -115.607110095927 Magnitude (Debye) : 1.76851 O 2.663379 1.218182 -1.794483 H 1.744745 1.388241 -2.123637 C 2.740518 -0.173907 -1.489687 H 3.759979 -0.366829 -1.301149 H 2.132545 -0.402050 -0.614825 H 2.420602 -0.903678 -2.223532 Methanol-30water-NPT-pos-1_07608 FINAL SINGLE POINT ENERGY -115.607610788078 Magnitude (Debye) : 1.75074 O 2.661959 1.215880 -1.786707 H 1.729995 1.388658 -2.080869 C 2.744785 -0.181030 -1.493940 H 3.774837 -0.374088 -1.292922 H 2.143953 -0.409509 -0.593895 H 2.408850 -0.917996 -2.243353 Methanol-30water-NPT-pos-1_07609 FINAL SINGLE POINT ENERGY -115.607746662346 Magnitude (Debye) : 1.73557 O 2.659751 1.213110 -1.779432 H 1.721448 1.390337 -2.035714 C 2.748507 -0.188210 -1.497636 H 3.796257 -0.383526 -1.280855 H 2.158532 -0.415309 -0.573722 H 2.397705 -0.923126 -2.265585 Methanol-30water-NPT-pos-1_07610 FINAL SINGLE POINT ENERGY -115.607573680538 Magnitude (Debye) : 1.72842 O 2.656858 1.209779 -1.772557 H 1.717906 1.393357 -1.989490 C 2.751921 -0.195637 -1.500604 H 3.817554 -0.393908 -1.267642 H 2.177350 -0.419459 -0.558114 H 2.389152 -0.916691 -2.286069 Methanol-30water-NPT-pos-1_07611 FINAL SINGLE POINT ENERGY -115.607595447460 Magnitude (Debye) : 1.73072 O 2.653494 1.205821 -1.765957 H 1.716648 1.397929 -1.943766 C 2.755351 -0.203331 -1.502684 H 3.832843 -0.404030 -1.255944 H 2.200289 -0.422399 -0.549322 H 2.384430 -0.898373 -2.302285 Methanol-30water-NPT-pos-1_07612 FINAL SINGLE POINT ENERGY -115.608003560017 Magnitude (Debye) : 1.74025 O 2.649917 1.201219 -1.759516 H 1.714471 1.404242 -1.899930 C 2.759089 -0.211141 -1.503764 H 3.838621 -0.413019 -1.247939 H 2.226045 -0.424967 -0.547754 H 2.383847 -0.869902 -2.313610 Methanol-30water-NPT-pos-1_07613 FINAL SINGLE POINT ENERGY -115.608351742847 Magnitude (Debye) : 1.75210 O 2.646330 1.196016 -1.753152 H 1.709170 1.412207 -1.858854 C 2.763349 -0.218764 -1.503796 H 3.834278 -0.420453 -1.245095 H 2.252287 -0.428331 -0.551961 H 2.386729 -0.834796 -2.321348 Methanol-30water-NPT-pos-1_07614 FINAL SINGLE POINT ENERGY -115.607897550510 Magnitude (Debye) : 1.76001 O 2.642804 1.190320 -1.746819 H 1.700669 1.421206 -1.820886 C 2.768227 -0.225788 -1.502806 H 3.822133 -0.426389 -1.248051 H 2.275971 -0.433867 -0.558917 H 2.391526 -0.797803 -2.328441 Methanol-30water-NPT-pos-1_07615 FINAL SINGLE POINT ENERGY -115.606472479177 Magnitude (Debye) : 1.75813 O 2.639287 1.184296 -1.740491 H 1.690976 1.430069 -1.786139 C 2.773645 -0.231781 -1.500913 H 3.807192 -0.431350 -1.256565 H 2.293920 -0.442961 -0.564839 H 2.396272 -0.763874 -2.338479 Methanol-30water-NPT-pos-1_07616 FINAL SINGLE POINT ENERGY -115.604978597171 Magnitude (Debye) : 1.74303 O 2.635676 1.178131 -1.734143 H 1.683010 1.437361 -1.754757 C 2.779284 -0.236416 -1.498353 H 3.796274 -0.436222 -1.269623 H 2.303687 -0.456691 -0.566623 H 2.399418 -0.736793 -2.353916 Methanol-30water-NPT-pos-1_07617 FINAL SINGLE POINT ENERGY -115.604523275374 Magnitude (Debye) : 1.71536 O 2.631899 1.171991 -1.727732 H 1.679173 1.441792 -1.727006 C 2.784622 -0.239583 -1.495445 H 3.795868 -0.441916 -1.285861 H 2.304463 -0.475467 -0.563393 H 2.400622 -0.718233 -2.374391 Methanol-30water-NPT-pos-1_07618 FINAL SINGLE POINT ENERGY -115.605239390751 Magnitude (Debye) : 1.68005 O 2.627970 1.165997 -1.721198 H 1.680354 1.442554 -1.703223 C 2.789160 -0.241426 -1.492492 H 3.808956 -0.448797 -1.304205 H 2.297482 -0.498805 -0.557058 H 2.400841 -0.707901 -2.396628 Methanol-30water-NPT-pos-1_07619 FINAL SINGLE POINT ENERGY -115.606107049948 Magnitude (Debye) : 1.64475 O 2.624010 1.160212 -1.714470 H 1.685508 1.439501 -1.683722 C 2.792681 -0.242294 -1.489695 H 3.832998 -0.456259 -1.324164 H 2.285576 -0.525405 -0.551386 H 2.401689 -0.704453 -2.415988 Methanol-30water-NPT-pos-1_07620 FINAL SINGLE POINT ENERGY -115.606295122990 Magnitude (Debye) : 1.61713 O 2.620231 1.154651 -1.707485 H 1.691802 1.433144 -1.668704 C 2.795296 -0.242638 -1.487164 H 3.861222 -0.462921 -1.345460 H 2.272213 -0.553498 -0.550334 H 2.404661 -0.706342 -2.428303 Methanol-30water-NPT-pos-1_07621 FINAL SINGLE POINT ENERGY -115.606098179852 Magnitude (Debye) : 1.60271 O 2.616884 1.149306 -1.700196 H 1.695431 1.424403 -1.658242 C 2.797294 -0.242903 -1.484976 H 3.885932 -0.467249 -1.367509 H 2.260559 -0.581248 -0.556708 H 2.410649 -0.712262 -2.431004 Methanol-30water-NPT-pos-1_07622 FINAL SINGLE POINT ENERGY -115.606408416779 Magnitude (Debye) : 1.60364 O 2.614165 1.144183 -1.692578 H 1.693140 1.414125 -1.652353 C 2.798985 -0.243461 -1.483202 H 3.901174 -0.468101 -1.389250 H 2.252882 -0.607103 -0.571491 H 2.419761 -0.721330 -2.423574 Methanol-30water-NPT-pos-1_07623 FINAL SINGLE POINT ENERGY -115.607453233865 Magnitude (Debye) : 1.61837 O 2.612111 1.139336 -1.684621 H 1.683866 1.402582 -1.651084 C 2.800629 -0.244556 -1.481911 H 3.903943 -0.464972 -1.409305 H 2.250254 -0.630066 -0.593637 H 2.431313 -0.733164 -2.407598 Methanol-30water-NPT-pos-1_07624 FINAL SINGLE POINT ENERGY -115.608471358574 Magnitude (Debye) : 1.64211 O 2.610574 1.134865 -1.676342 H 1.669392 1.389323 -1.654495 C 2.802400 -0.246282 -1.481166 H 3.894539 -0.458062 -1.426211 H 2.252450 -0.649866 -0.620153 H 2.443941 -0.747890 -2.386567 Methanol-30water-NPT-pos-1_07625 FINAL SINGLE POINT ENERGY -115.608430278245 Magnitude (Debye) : 1.66817 O 2.609278 1.130883 -1.667780 H 1.653446 1.373542 -1.662535 C 2.804360 -0.248570 -1.481030 H 3.876613 -0.448258 -1.438621 H 2.258044 -0.667018 -0.646475 H 2.455864 -0.765999 -2.365266 Methanol-30water-NPT-pos-1_07626 FINAL SINGLE POINT ENERGY -115.607282408156 Magnitude (Debye) : 1.68980 O 2.607927 1.127472 -1.659002 H 1.640038 1.354624 -1.674934 C 2.806398 -0.251239 -1.481587 H 3.856831 -0.437037 -1.445459 H 2.264835 -0.682592 -0.667356 H 2.465356 -0.787892 -2.348552 Methanol-30water-NPT-pos-1_07627 FINAL SINGLE POINT ENERGY -115.606300988366 Magnitude (Debye) : 1.70218 O 2.606290 1.124654 -1.650091 H 1.632058 1.332510 -1.691209 C 2.808214 -0.254113 -1.482937 H 3.843465 -0.426168 -1.446034 H 2.270726 -0.697612 -0.678382 H 2.471380 -0.813161 -2.339720 Methanol-30water-NPT-pos-1_07628 FINAL SINGLE POINT ENERGY -115.606788064508 Magnitude (Debye) : 1.70438 O 2.604245 1.122375 -1.641133 H 1.630542 1.307793 -1.710783 C 2.809438 -0.257173 -1.485159 H 3.843195 -0.417136 -1.440116 H 2.274793 -0.712252 -0.677620 H 2.474026 -0.840018 -2.339322 Methanol-30water-NPT-pos-1_07629 FINAL SINGLE POINT ENERGY -115.608343972578 Magnitude (Debye) : 1.70044 O 2.601794 1.120516 -1.632197 H 1.634485 1.281601 -1.733153 C 2.809909 -0.260627 -1.488226 H 3.857321 -0.410564 -1.428006 H 2.277764 -0.725440 -0.666325 H 2.474434 -0.865453 -2.345313 Methanol-30water-NPT-pos-1_07630 FINAL SINGLE POINT ENERGY -115.609321550309 Magnitude (Debye) : 1.69802 O 2.599052 1.118919 -1.623340 H 1.641206 1.255360 -1.758036 C 2.809829 -0.264828 -1.491969 H 3.880849 -0.406172 -1.410627 H 2.281506 -0.735265 -0.648205 H 2.474249 -0.886078 -2.354303 Methanol-30water-NPT-pos-1_07631 FINAL SINGLE POINT ENERGY -115.608994067000 Magnitude (Debye) : 1.70459 O 2.596185 1.117418 -1.614601 H 1.647367 1.230483 -1.785372 C 2.809646 -0.270095 -1.496081 H 3.905546 -0.403288 -1.389503 H 2.287996 -0.739838 -0.627895 H 2.475004 -0.899103 -2.362963 Methanol-30water-NPT-pos-1_07632 FINAL SINGLE POINT ENERGY -115.608092498595 Magnitude (Debye) : 1.72362 O 2.593320 1.115865 -1.606031 H 1.650536 1.208104 -1.815096 C 2.809838 -0.276584 -1.500177 H 3.923772 -0.401348 -1.366554 H 2.298492 -0.738025 -0.609611 H 2.477708 -0.902988 -2.368985 Methanol-30water-NPT-pos-1_07633 FINAL SINGLE POINT ENERGY -115.607561983200 Magnitude (Debye) : 1.75320 O 2.590464 1.114148 -1.597710 H 1.650523 1.188946 -1.846741 C 2.810785 -0.284222 -1.503839 H 3.930609 -0.400100 -1.343801 H 2.313159 -0.729788 -0.596337 H 2.482671 -0.897745 -2.371567 Methanol-30water-NPT-pos-1_07634 FINAL SINGLE POINT ENERGY -115.607533222379 Magnitude (Debye) : 1.78749 O 2.587499 1.112188 -1.589774 H 1.649460 1.173391 -1.879180 C 2.812727 -0.292712 -1.506672 H 3.924490 -0.399600 -1.323112 H 2.331004 -0.716250 -0.589414 H 2.489479 -0.884943 -2.371569 Methanol-30water-NPT-pos-1_07635 FINAL SINGLE POINT ENERGY -115.607374650677 Magnitude (Debye) : 1.81960 O 2.584261 1.109937 -1.582388 H 1.650568 1.161608 -1.910782 C 2.815750 -0.301571 -1.508350 H 3.907235 -0.400148 -1.305949 H 2.349955 -0.699565 -0.588384 H 2.497091 -0.867441 -2.371358 Methanol-30water-NPT-pos-1_07636 FINAL SINGLE POINT ENERGY -115.606486642996 Magnitude (Debye) : 1.84391 O 2.580632 1.107375 -1.575716 H 1.656577 1.153636 -1.939874 C 2.819754 -0.310212 -1.508684 H 3.883921 -0.402206 -1.293146 H 2.367087 -0.682637 -0.591101 H 2.504109 -0.848737 -2.374140 Methanol-30water-NPT-pos-1_07637 FINAL SINGLE POINT ENERGY -115.605047812772 Magnitude (Debye) : 1.85670 O 2.576608 1.104507 -1.569869 H 1.668606 1.149405 -1.965258 C 2.824421 -0.318072 -1.507703 H 3.862287 -0.406317 -1.284737 H 2.379086 -0.668655 -0.594316 H 2.509296 -0.831924 -2.382610 Methanol-30water-NPT-pos-1_07638 FINAL SINGLE POINT ENERGY -115.604121515906 Magnitude (Debye) : 1.85626 O 2.572321 1.101351 -1.564880 H 1.685715 1.148759 -1.986606 C 2.829247 -0.324743 -1.505672 H 3.850881 -0.412952 -1.280085 H 2.383066 -0.660426 -0.594922 H 2.512164 -0.818694 -2.397376 Methanol-30water-NPT-pos-1_07639 FINAL SINGLE POINT ENERGY -115.604554043268 Magnitude (Debye) : 1.84362 O 2.568030 1.097927 -1.560690 H 1.705075 1.151477 -2.004620 C 2.833734 -0.330062 -1.502961 H 3.855466 -0.422279 -1.278493 H 2.377593 -0.659684 -0.591567 H 2.513250 -0.809064 -2.416296 Methanol-30water-NPT-pos-1_07640 FINAL SINGLE POINT ENERGY -115.605771776209 Magnitude (Debye) : 1.82305 O 2.564065 1.094244 -1.557163 H 1.722796 1.157291 -2.020813 C 2.837644 -0.334097 -1.499836 H 3.875587 -0.433906 -1.279927 H 2.363347 -0.666727 -0.585596 H 2.513829 -0.801980 -2.435338 Methanol-30water-NPT-pos-1_07641 FINAL SINGLE POINT ENERGY -115.606474310329 Magnitude (Debye) : 1.80110 O 2.560723 1.090299 -1.554143 H 1.735439 1.165857 -2.036755 C 2.841052 -0.337072 -1.496365 H 3.904730 -0.446857 -1.284996 H 2.342915 -0.680587 -0.580488 H 2.515340 -0.796192 -2.450214 Methanol-30water-NPT-pos-1_07642 FINAL SINGLE POINT ENERGY -115.606310595046 Magnitude (Debye) : 1.78395 O 2.558157 1.086098 -1.551521 H 1.741688 1.176633 -2.053026 C 2.844180 -0.339261 -1.492500 H 3.933960 -0.459829 -1.294242 H 2.319857 -0.699547 -0.580254 H 2.518889 -0.790846 -2.457723 Methanol-30water-NPT-pos-1_07643 FINAL SINGLE POINT ENERGY -115.605911606857 Magnitude (Debye) : 1.77507 O 2.556342 1.081670 -1.549279 H 1.742969 1.188750 -2.068643 C 2.847212 -0.340914 -1.488192 H 3.955518 -0.471548 -1.307557 H 2.297698 -0.721684 -0.587947 H 2.525003 -0.785726 -2.456455 Methanol-30water-NPT-pos-1_07644 FINAL SINGLE POINT ENERGY -115.606011008631 Magnitude (Debye) : 1.77433 O 2.555132 1.077076 -1.547468 H 1.742460 1.201025 -2.081511 C 2.850236 -0.342205 -1.483450 H 3.964590 -0.481013 -1.324057 H 2.279205 -0.745258 -0.604847 H 2.533546 -0.781277 -2.447025 Methanol-30water-NPT-pos-1_07645 FINAL SINGLE POINT ENERGY -115.606750202323 Magnitude (Debye) : 1.77880 O 2.554373 1.072402 -1.546143 H 1.743365 1.212185 -2.089489 C 2.853231 -0.343219 -1.478350 H 3.959810 -0.487626 -1.342225 H 2.266007 -0.768966 -0.630220 H 2.543765 -0.778509 -2.431981 Methanol-30water-NPT-pos-1_07646 FINAL SINGLE POINT ENERGY -115.607500524860 Magnitude (Debye) : 1.78420 O 2.553978 1.067745 -1.545302 H 1.747574 1.221144 -2.091309 C 2.856069 -0.343948 -1.473042 H 3.943341 -0.491262 -1.360100 H 2.258410 -0.792102 -0.661432 H 2.554442 -0.778767 -2.415363 Methanol-30water-NPT-pos-1_07647 FINAL SINGLE POINT ENERGY -115.607367465010 Magnitude (Debye) : 1.78579 O 2.553966 1.063188 -1.544869 H 1.755042 1.227241 -2.087047 C 2.858497 -0.344311 -1.467770 H 3.920783 -0.492319 -1.375524 H 2.255418 -0.814629 -0.694352 H 2.564229 -0.783301 -2.401722 Methanol-30water-NPT-pos-1_07648 FINAL SINGLE POINT ENERGY -115.606193277898 Magnitude (Debye) : 1.77925 O 2.554461 1.058794 -1.544691 H 1.763752 1.230377 -2.078134 C 2.860128 -0.344209 -1.462897 H 3.900400 -0.491660 -1.386443 H 2.255055 -0.837057 -0.724145 H 2.572137 -0.792668 -2.394633 Methanol-30water-NPT-pos-1_07649 FINAL SINGLE POINT ENERGY -115.605064930548 Magnitude (Debye) : 1.76230 O 2.555650 1.054592 -1.544575 H 1.770299 1.230976 -2.066911 C 2.860536 -0.343624 -1.458882 H 3.890617 -0.490308 -1.391289 H 2.255153 -0.859972 -0.746464 H 2.577975 -0.806211 -2.395341 Methanol-30water-NPT-pos-1_07650 FINAL SINGLE POINT ENERGY -115.605118011063 Magnitude (Debye) : 1.73680 O 2.557698 1.050580 -1.544339 H 1.771192 1.229711 -2.055671 C 2.859489 -0.342713 -1.456170 H 3.895829 -0.488866 -1.389288 H 2.254399 -0.883296 -0.758709 H 2.582427 -0.822031 -2.402423 Methanol-30water-NPT-pos-1_07651 FINAL SINGLE POINT ENERGY -115.605881972979 Magnitude (Debye) : 1.70913 O 2.560641 1.046750 -1.543888 H 1.764633 1.227046 -2.045466 C 2.857144 -0.341843 -1.455052 H 3.913587 -0.487098 -1.380531 H 2.253006 -0.905724 -0.760659 H 2.586702 -0.837532 -2.412688 Methanol-30water-NPT-pos-1_07652 FINAL SINGLE POINT ENERGY -115.606143129189 Magnitude (Debye) : 1.68722 O 2.564331 1.043107 -1.543254 H 1.751622 1.222936 -2.035502 C 2.853968 -0.341494 -1.455611 H 3.936286 -0.484171 -1.365834 H 2.252489 -0.924848 -0.754116 H 2.592022 -0.850193 -2.422550 Methanol-30water-NPT-pos-1_07653 FINAL SINGLE POINT ENERGY -115.605777881532 Magnitude (Debye) : 1.67594 O 2.568475 1.039677 -1.542566 H 1.735424 1.216955 -2.023675 C 2.850502 -0.342113 -1.457730 H 3.955381 -0.479250 -1.346500 H 2.254754 -0.937919 -0.741913 H 2.599236 -0.858181 -2.429146 Methanol-30water-NPT-pos-1_07654 FINAL SINGLE POINT ENERGY -115.605768825939 Magnitude (Debye) : 1.67489 O 2.572751 1.036489 -1.541971 H 1.719898 1.208714 -2.007759 C 2.847210 -0.343983 -1.461150 H 3.964445 -0.471917 -1.324084 H 2.261207 -0.942705 -0.726932 H 2.608640 -0.860712 -2.430978 Methanol-30water-NPT-pos-1_07655 FINAL SINGLE POINT ENERGY -115.606885171360 Magnitude (Debye) : 1.68013 O 2.576900 1.033561 -1.541579 H 1.707924 1.198203 -1.986366 C 2.844427 -0.347166 -1.465515 H 3.960293 -0.462287 -1.300175 H 2.272237 -0.938069 -0.711482 H 2.619952 -0.858189 -2.428203 Methanol-30water-NPT-pos-1_07656 FINAL SINGLE POINT ENERGY -115.608792856814 Magnitude (Debye) : 1.68742 O 2.580785 1.030894 -1.541439 H 1.700528 1.185921 -1.959336 C 2.842367 -0.351501 -1.470405 H 3.943146 -0.450977 -1.276201 H 2.287058 -0.924201 -0.696982 H 2.632378 -0.852181 -2.422671 Methanol-30water-NPT-pos-1_07657 FINAL SINGLE POINT ENERGY -115.610233489903 Magnitude (Debye) : 1.69423 O 2.584408 1.028485 -1.541552 H 1.696670 1.172829 -1.927667 C 2.841107 -0.356634 -1.475394 H 3.916549 -0.439019 -1.253219 H 2.303783 -0.902587 -0.683867 H 2.644776 -0.845170 -2.417617 Methanol-30water-NPT-pos-1_07658 FINAL SINGLE POINT ENERGY -115.610180252135 Magnitude (Debye) : 1.69969 O 2.587883 1.026331 -1.541891 H 1.693616 1.160175 -1.893109 C 2.840569 -0.362105 -1.480119 H 3.887007 -0.427707 -1.231719 H 2.319693 -0.875752 -0.671677 H 2.655925 -0.839971 -2.416744 Methanol-30water-NPT-pos-1_07659 FINAL SINGLE POINT ENERGY -115.608886720641 Magnitude (Debye) : 1.70347 O 2.591358 1.024431 -1.542437 H 1.688025 1.149204 -1.857488 C 2.840516 -0.367463 -1.484379 H 3.862769 -0.418375 -1.211592 H 2.331734 -0.846760 -0.659431 H 2.664888 -0.838829 -2.422662 Methanol-30water-NPT-pos-1_07660 FINAL SINGLE POINT ENERGY -115.607576581270 Magnitude (Debye) : 1.70543 O 2.594911 1.022786 -1.543208 H 1.677645 1.140840 -1.821992 C 2.840666 -0.372386 -1.488167 H 3.851067 -0.412123 -1.192569 H 2.337267 -0.818546 -0.646330 H 2.671302 -0.842590 -2.435387 Methanol-30water-NPT-pos-1_07661 FINAL SINGLE POINT ENERGY -115.606791797870 Magnitude (Debye) : 1.70615 O 2.598471 1.021401 -1.544268 H 1.662760 1.135462 -1.786852 C 2.840899 -0.376740 -1.491557 H 3.854668 -0.409636 -1.175096 H 2.334854 -0.793306 -0.632574 H 2.675415 -0.850532 -2.452064 Methanol-30water-NPT-pos-1_07662 FINAL SINGLE POINT ENERGY -115.605902223371 Magnitude (Debye) : 1.70703 O 2.601827 1.020277 -1.545707 H 1.646196 1.132930 -1.751678 C 2.841362 -0.380542 -1.494547 H 3.870515 -0.411179 -1.160856 H 2.324688 -0.772251 -0.619766 H 2.677825 -0.860927 -2.468208 Methanol-30water-NPT-pos-1_07663 FINAL SINGLE POINT ENERGY -115.604568283873 Magnitude (Debye) : 1.70933 O 2.604730 1.019409 -1.547597 H 1.631914 1.132785 -1.716123 C 2.842348 -0.383870 -1.496998 H 3.891837 -0.416694 -1.152228 H 2.308415 -0.755788 -0.610527 H 2.679149 -0.871842 -2.479435 Methanol-30water-NPT-pos-1_07664 FINAL SINGLE POINT ENERGY -115.603509396079 Magnitude (Debye) : 1.71336 O 2.606997 1.018778 -1.549965 H 1.623317 1.134480 -1.680296 C 2.844112 -0.386797 -1.498708 H 3.911472 -0.425871 -1.151254 H 2.288502 -0.743915 -0.607585 H 2.679798 -0.881723 -2.482721 Methanol-30water-NPT-pos-1_07665 FINAL SINGLE POINT ENERGY -115.603709364840 Magnitude (Debye) : 1.71897 O 2.608572 1.018361 -1.552797 H 1.622122 1.137540 -1.644811 C 2.846771 -0.389353 -1.499491 H 3.924054 -0.438217 -1.158938 H 2.267542 -0.736523 -0.612869 H 2.679890 -0.889690 -2.476996 Methanol-30water-NPT-pos-1_07666 FINAL SINGLE POINT ENERGY -115.605327762088 Magnitude (Debye) : 1.72648 O 2.609557 1.018132 -1.556053 H 1.627940 1.141637 -1.610574 C 2.850295 -0.391519 -1.499231 H 3.926919 -0.453136 -1.175020 H 2.247736 -0.733558 -0.626954 H 2.679235 -0.895637 -2.463280 Methanol-30water-NPT-pos-1_07667 FINAL SINGLE POINT ENERGY -115.607435945548 Magnitude (Debye) : 1.73659 O 2.610195 1.018066 -1.559690 H 1.638361 1.146621 -1.578505 C 2.854516 -0.393223 -1.497910 H 3.920373 -0.470026 -1.198004 H 2.230567 -0.735052 -0.648866 H 2.677349 -0.900204 -2.444505 Methanol-30water-NPT-pos-1_07668 FINAL SINGLE POINT ENERGY -115.608714443521 Magnitude (Debye) : 1.74925 O 2.610811 1.018129 -1.563667 H 1.649604 1.152491 -1.549287 C 2.859117 -0.394354 -1.495620 H 3.907721 -0.488369 -1.225324 H 2.216645 -0.741109 -0.676162 H 2.673511 -0.904549 -2.424958 Methanol-30water-NPT-pos-1_07669 FINAL SINGLE POINT ENERGY -115.608584775183 Magnitude (Debye) : 1.76239 O 2.611714 1.018279 -1.567943 H 1.657837 1.159269 -1.523266 C 2.863632 -0.394781 -1.492581 H 3.894835 -0.507830 -1.253727 H 2.205745 -0.751844 -0.705285 H 2.666936 -0.909847 -2.409174 Methanol-30water-NPT-pos-1_07670 FINAL SINGLE POINT ENERGY -115.607711788148 Magnitude (Debye) : 1.77234 O 2.613087 1.018471 -1.572472 H 1.660868 1.166784 -1.500561 C 2.867523 -0.394417 -1.489158 H 3.888534 -0.528244 -1.280009 H 2.197116 -0.767251 -0.732245 H 2.657107 -0.916571 -2.400451 Methanol-30water-NPT-pos-1_07671 FINAL SINGLE POINT ENERGY -115.607071382721 Magnitude (Debye) : 1.77608 O 2.614927 1.018670 -1.577181 H 1.659186 1.174502 -1.481336 C 2.870364 -0.393295 -1.485799 H 3.893433 -0.549360 -1.301970 H 2.190098 -0.786958 -0.753539 H 2.644136 -0.923933 -2.399671 Methanol-30water-NPT-pos-1_07672 FINAL SINGLE POINT ENERGY -115.606672754513 Magnitude (Debye) : 1.77333 O 2.617080 1.018845 -1.581963 H 1.655477 1.181573 -1.465959 C 2.872028 -0.391617 -1.482937 H 3.909029 -0.570372 -1.318952 H 2.184791 -0.809944 -0.767000 H 2.628888 -0.929978 -2.405238 Methanol-30water-NPT-pos-1_07673 FINAL SINGLE POINT ENERGY -115.605943748018 Magnitude (Debye) : 1.76638 O 2.619341 1.018973 -1.586688 H 1.653082 1.187086 -1.454944 C 2.872680 -0.389742 -1.480902 H 3.929919 -0.589743 -1.331523 H 2.182350 -0.834405 -0.772143 H 2.612740 -0.932293 -2.414090 Methanol-30water-NPT-pos-1_07674 FINAL SINGLE POINT ENERGY -115.605010788133 Magnitude (Debye) : 1.75830 O 2.621558 1.019027 -1.591231 H 1.654492 1.190361 -1.448741 C 2.872595 -0.388080 -1.479896 H 3.948908 -0.605576 -1.340745 H 2.184636 -0.857948 -0.769875 H 2.597167 -0.928859 -2.422991 Methanol-30water-NPT-pos-1_07675 FINAL SINGLE POINT ENERGY -115.604676889707 Magnitude (Debye) : 1.75162 O 2.623686 1.018981 -1.595492 H 1.660514 1.191134 -1.447526 C 2.872010 -0.386988 -1.480015 H 3.960037 -0.616203 -1.347663 H 2.193484 -0.878059 -0.761829 H 2.583361 -0.918638 -2.429466 Methanol-30water-NPT-pos-1_07676 FINAL SINGLE POINT ENERGY -115.605477423279 Magnitude (Debye) : 1.74797 O 2.625803 1.018811 -1.599415 H 1.670079 1.189620 -1.451113 C 2.871086 -0.386681 -1.481263 H 3.960083 -0.620574 -1.353120 H 2.210008 -0.892630 -0.749721 H 2.571989 -0.901826 -2.432294 Methanol-30water-NPT-pos-1_07677 FINAL SINGLE POINT ENERGY -115.607104451062 Magnitude (Debye) : 1.74821 O 2.628080 1.018503 -1.602979 H 1.680547 1.186457 -1.458977 C 2.869893 -0.387196 -1.483569 H 3.948979 -0.618437 -1.357711 H 2.234203 -0.900326 -0.734922 H 2.563067 -0.879872 -2.431680 Methanol-30water-NPT-pos-1_07678 FINAL SINGLE POINT ENERGY -115.608560771177 Magnitude (Debye) : 1.75199 O 2.630714 1.018051 -1.606180 H 1.688539 1.182522 -1.470424 C 2.868398 -0.388383 -1.486795 H 3.929822 -0.610383 -1.361800 H 2.264846 -0.900752 -0.718238 H 2.555921 -0.855301 -2.429188 Methanol-30water-NPT-pos-1_07679 FINAL SINGLE POINT ENERGY -115.608986115842 Magnitude (Debye) : 1.75721 O 2.633833 1.017473 -1.609006 H 1.691311 1.178640 -1.484868 C 2.866456 -0.389932 -1.490755 H 3.908548 -0.597769 -1.365562 H 2.299679 -0.894420 -0.699861 H 2.549298 -0.831335 -2.427371 Methanol-30water-NPT-pos-1_07680 FINAL SINGLE POINT ENERGY -115.608439183926 Magnitude (Debye) : 1.76046 O 2.637412 1.016821 -1.611426 H 1.688160 1.175283 -1.502061 C 2.863843 -0.391451 -1.495263 H 3.892695 -0.582410 -1.369139 H 2.335819 -0.882530 -0.679520 H 2.541688 -0.811271 -2.428924 Methanol-30water-NPT-pos-1_07681 FINAL SINGLE POINT ENERGY -115.607785425921 Magnitude (Debye) : 1.75860 O 2.641255 1.016176 -1.613395 H 1.680869 1.172478 -1.522091 C 2.860402 -0.392589 -1.500179 H 3.888658 -0.566003 -1.372939 H 2.370383 -0.866597 -0.656876 H 2.531851 -0.797719 -2.435459 Methanol-30water-NPT-pos-1_07682 FINAL SINGLE POINT ENERGY -115.607497092005 Magnitude (Debye) : 1.75059 O 2.645063 1.015629 -1.614880 H 1.672832 1.169974 -1.545139 C 2.856228 -0.393151 -1.505420 H 3.898334 -0.549563 -1.377956 H 2.401132 -0.848011 -0.632108 H 2.519306 -0.792023 -2.446462 Methanol-30water-NPT-pos-1_07683 FINAL SINGLE POINT ENERGY -115.607081939034 Magnitude (Debye) : 1.73792 O 2.648543 1.015262 -1.615886 H 1.667554 1.167515 -1.571203 C 2.851734 -0.393124 -1.510931 H 3.917992 -0.533407 -1.385748 H 2.426871 -0.827746 -0.606391 H 2.504476 -0.794146 -2.459235 Methanol-30water-NPT-pos-1_07684 FINAL SINGLE POINT ENERGY -115.606180698733 Magnitude (Debye) : 1.72340 O 2.651488 1.015130 -1.616468 H 1.667438 1.165047 -1.599988 C 2.847492 -0.392606 -1.516643 H 3.940585 -0.517660 -1.397940 H 2.447413 -0.806365 -0.581927 H 2.488377 -0.803007 -2.469888 Methanol-30water-NPT-pos-1_07685 FINAL SINGLE POINT ENERGY -115.605235074309 Magnitude (Debye) : 1.70976 O 2.653825 1.015267 -1.616737 H 1.673162 1.162810 -1.630979 C 2.844042 -0.391724 -1.522457 H 3.959066 -0.502689 -1.415671 H 2.463230 -0.784267 -0.561421 H 2.472140 -0.816977 -2.474689 Methanol-30water-NPT-pos-1_07686 FINAL SINGLE POINT ENERGY -115.604970432496 Magnitude (Debye) : 1.69920 O 2.655605 1.015683 -1.616831 H 1.683589 1.161335 -1.663607 C 2.841767 -0.390575 -1.528246 H 3.968455 -0.489203 -1.439332 H 2.475047 -0.761967 -0.547308 H 2.456601 -0.834310 -2.471058 Methanol-30water-NPT-pos-1_07687 FINAL SINGLE POINT ENERGY -115.605705467351 Magnitude (Debye) : 1.69369 O 2.656963 1.016375 -1.616895 H 1.696111 1.161343 -1.697429 C 2.840854 -0.389200 -1.533862 H 3.966565 -0.478152 -1.468574 H 2.483559 -0.740261 -0.541066 H 2.442057 -0.853446 -2.458046 Methanol-30water-NPT-pos-1_07688 FINAL SINGLE POINT ENERGY -115.607081438083 Magnitude (Debye) : 1.69490 O 2.658060 1.017334 -1.617053 H 1.707538 1.163567 -1.732223 C 2.841291 -0.387579 -1.539159 H 3.954140 -0.470591 -1.502468 H 2.489302 -0.720237 -0.542807 H 2.428152 -0.873215 -2.436426 Methanol-30water-NPT-pos-1_07689 FINAL SINGLE POINT ENERGY -115.608255081582 Magnitude (Debye) : 1.70316 O 2.658995 1.018564 -1.617403 H 1.715453 1.168511 -1.767902 C 2.842856 -0.385638 -1.544011 H 3.934774 -0.467547 -1.539733 H 2.492647 -0.703181 -0.551142 H 2.413881 -0.892943 -2.408490 Methanol-30water-NPT-pos-1_07690 FINAL SINGLE POINT ENERGY -115.608525834712 Magnitude (Debye) : 1.71649 O 2.659748 1.020093 -1.618029 H 1.719437 1.176212 -1.804227 C 2.845144 -0.383269 -1.548327 H 3.914452 -0.469910 -1.579039 H 2.493870 -0.690414 -0.563365 H 2.397747 -0.912400 -2.377533 Methanol-30water-NPT-pos-1_07691 FINAL SINGLE POINT ENERGY -115.608003797494 Magnitude (Debye) : 1.73071 O 2.660182 1.021967 -1.619020 H 1.721270 1.186193 -1.840587 C 2.847656 -0.380372 -1.552074 H 3.900050 -0.478307 -1.619290 H 2.493326 -0.683058 -0.575989 H 2.378156 -0.931497 -2.347010 Methanol-30water-NPT-pos-1_07692 FINAL SINGLE POINT ENERGY -115.607555396564 Magnitude (Debye) : 1.74130 O 2.660120 1.024238 -1.620472 H 1.723917 1.197627 -1.876028 C 2.849968 -0.376919 -1.555286 H 3.896460 -0.492914 -1.659705 H 2.491683 -0.681762 -0.585654 H 2.354016 -0.949774 -2.319540 Methanol-30water-NPT-pos-1_07693 FINAL SINGLE POINT ENERGY -115.607531743113 Magnitude (Debye) : 1.74543 O 2.659440 1.026928 -1.622476 H 1.730103 1.209623 -1.909544 C 2.851912 -0.373025 -1.558067 H 3.903787 -0.513189 -1.699516 H 2.490162 -0.686437 -0.590161 H 2.325295 -0.965962 -2.296262 Methanol-30water-NPT-pos-1_07694 FINAL SINGLE POINT ENERGY -115.607399765005 Magnitude (Debye) : 1.74303 O 2.658140 1.030015 -1.625098 H 1.741245 1.221488 -1.940434 C 2.853583 -0.368968 -1.560564 H 3.917241 -0.537732 -1.737586 H 2.490579 -0.696119 -0.589142 H 2.293170 -0.978006 -2.276907 Methanol-30water-NPT-pos-1_07695 FINAL SINGLE POINT ENERGY -115.606735460191 Magnitude (Debye) : 1.73625 O 2.656351 1.033430 -1.628358 H 1.756988 1.232882 -1.968580 C 2.855153 -0.365135 -1.562917 H 3.929860 -0.564492 -1.772444 H 2.495077 -0.709073 -0.583956 H 2.259654 -0.983569 -2.260439 Methanol-30water-NPT-pos-1_07696 FINAL SINGLE POINT ENERGY -115.605853327450 Magnitude (Debye) : 1.72837 O 2.654309 1.037059 -1.632210 H 1.775271 1.243852 -1.994546 C 2.856717 -0.361911 -1.565209 H 3.935472 -0.591224 -1.802690 H 2.505643 -0.723123 -0.576941 H 2.226953 -0.980742 -2.245769 Methanol-30water-NPT-pos-1_07697 FINAL SINGLE POINT ENERGY -115.605423625581 Magnitude (Debye) : 1.72286 O 2.652298 1.040765 -1.636542 H 1.792959 1.254723 -2.019448 C 2.858222 -0.359585 -1.567462 H 3.930288 -0.615912 -1.827416 H 2.523628 -0.736065 -0.570477 H 2.196895 -0.968572 -2.232205 Methanol-30water-NPT-pos-1_07698 FINAL SINGLE POINT ENERGY -115.605834790706 Magnitude (Debye) : 1.72223 O 2.650570 1.044413 -1.641201 H 1.807054 1.265813 -2.044516 C 2.859486 -0.358287 -1.569650 H 3.913389 -0.637074 -1.846478 H 2.549466 -0.746041 -0.566282 H 2.170538 -0.947317 -2.219615 Methanol-30water-NPT-pos-1_07699 FINAL SINGLE POINT ENERGY -115.606708573695 Magnitude (Debye) : 1.72682 O 2.649269 1.047912 -1.646044 H 1.816091 1.277059 -2.070414 C 2.860228 -0.357961 -1.571716 H 3.886766 -0.653973 -1.860677 H 2.582587 -0.751784 -0.565027 H 2.147973 -0.918462 -2.208395 Methanol-30water-NPT-pos-1_07700 FINAL SINGLE POINT ENERGY -115.607040424554 Magnitude (Debye) : 1.73449 O 2.648398 1.051244 -1.650986 H 1.820843 1.287798 -2.096743 C 2.860097 -0.358368 -1.573591 H 3.855151 -0.666767 -1.871854 H 2.621510 -0.752736 -0.566198 H 2.128307 -0.884529 -2.199313 Methanol-30water-NPT-pos-1_07701 FINAL SINGLE POINT ENERGY -115.606233904542 Magnitude (Debye) : 1.74147 O 2.647865 1.054450 -1.656009 H 1.823768 1.296921 -2.122141 C 2.858710 -0.359125 -1.575213 H 3.825296 -0.676493 -1.882787 H 2.664077 -0.749039 -0.568212 H 2.109894 -0.848689 -2.193222 Methanol-30water-NPT-pos-1_07702 FINAL SINGLE POINT ENERGY -115.604930264758 Magnitude (Debye) : 1.74421 O 2.647565 1.057609 -1.661133 H 1.827674 1.303309 -2.144929 C 2.855754 -0.359788 -1.576567 H 3.804051 -0.684626 -1.896644 H 2.707824 -0.741368 -0.568839 H 2.090892 -0.814211 -2.190647 Methanol-30water-NPT-pos-1_07703 FINAL SINGLE POINT ENERGY -115.604259776914 Magnitude (Debye) : 1.74105 O 2.647464 1.060791 -1.666383 H 1.834509 1.306258 -2.163827 C 2.851151 -0.360001 -1.577750 H 3.795283 -0.692100 -1.915845 H 2.750442 -0.730608 -0.566007 H 2.070036 -0.783889 -2.191353 Methanol-30water-NPT-pos-1_07704 FINAL SINGLE POINT ENERGY -115.604276998314 Magnitude (Debye) : 1.73296 O 2.647616 1.064029 -1.671761 H 1.844680 1.305747 -2.178449 C 2.845164 -0.359609 -1.578982 H 3.797647 -0.698482 -1.940956 H 2.790110 -0.717478 -0.558797 H 2.047246 -0.759667 -2.194103 Methanol-30water-NPT-pos-1_07705 FINAL SINGLE POINT ENERGY -115.604126282984 Magnitude (Debye) : 1.72311 O 2.648154 1.067302 -1.677220 H 1.856907 1.302476 -2.189493 C 2.838287 -0.358650 -1.580539 H 3.805477 -0.702179 -1.970569 H 2.825557 -0.702293 -0.548078 H 2.023678 -0.742579 -2.196811 Methanol-30water-NPT-pos-1_07706 FINAL SINGLE POINT ENERGY -115.603428486957 Magnitude (Debye) : 1.71575 O 2.649244 1.070534 -1.682666 H 1.868596 1.297696 -2.198563 C 2.831040 -0.357249 -1.582640 H 3.811798 -0.701441 -2.002167 H 2.855897 -0.685040 -0.536307 H 2.001196 -0.732925 -2.197050 Methanol-30water-NPT-pos-1_07707 FINAL SINGLE POINT ENERGY -115.602771176577 Magnitude (Debye) : 1.71483 O 2.651014 1.073630 -1.687985 H 1.876822 1.292823 -2.207552 C 2.823818 -0.355517 -1.585388 H 3.810861 -0.695184 -2.033130 H 2.880462 -0.665676 -0.526594 H 1.981636 -0.730499 -2.192648 Methanol-30water-NPT-pos-1_07708 FINAL SINGLE POINT ENERGY -115.602986519118 Magnitude (Debye) : 1.72261 O 2.653479 1.076513 -1.693106 H 1.879732 1.288964 -2.217686 C 2.816867 -0.353495 -1.588779 H 3.799296 -0.683295 -2.061404 H 2.898779 -0.644423 -0.521627 H 1.966200 -0.734792 -2.182134 Methanol-30water-NPT-pos-1_07709 FINAL SINGLE POINT ENERGY -115.604239037369 Magnitude (Debye) : 1.73883 O 2.656497 1.079161 -1.698056 H 1.877607 1.286622 -2.228776 C 2.810294 -0.351146 -1.592736 H 3.776417 -0.666629 -2.085874 H 2.910679 -0.621925 -0.522879 H 1.955130 -0.745126 -2.164963 Methanol-30water-NPT-pos-1_07710 FINAL SINGLE POINT ENERGY -115.605842326407 Magnitude (Debye) : 1.76055 O 2.659790 1.081615 -1.702964 H 1.872713 1.285772 -2.239303 C 2.804089 -0.348359 -1.597136 H 3.744248 -0.646931 -2.106607 H 2.916417 -0.599243 -0.530223 H 1.947625 -0.760752 -2.141523 Methanol-30water-NPT-pos-1_07711 FINAL SINGLE POINT ENERGY -115.606883581909 Magnitude (Debye) : 1.78271 O 2.663044 1.083952 -1.708011 H 1.868091 1.286216 -2.247251 C 2.798116 -0.344968 -1.601829 H 3.707356 -0.626704 -2.125004 H 2.916773 -0.577738 -0.541904 H 1.942031 -0.780874 -2.112969 Methanol-30water-NPT-pos-1_07712 FINAL SINGLE POINT ENERGY -115.607093265740 Magnitude (Debye) : 1.79944 O 2.665992 1.086263 -1.713369 H 1.866195 1.287931 -2.251057 C 2.792135 -0.340788 -1.606652 H 3.672131 -0.608932 -2.143646 H 2.913053 -0.558864 -0.554899 H 1.936301 -0.804583 -2.080906 Methanol-30water-NPT-pos-1_07713 FINAL SINGLE POINT ENERGY -115.607106168651 Magnitude (Debye) : 1.80575 O 2.668480 1.088625 -1.719159 H 1.868005 1.291231 -2.250219 C 2.785886 -0.335686 -1.611474 H 3.644913 -0.596454 -2.165414 H 2.906988 -0.543903 -0.565729 H 1.928686 -0.830675 -2.046998 Methanol-30water-NPT-pos-1_07714 FINAL SINGLE POINT ENERGY -115.607558776711 Magnitude (Debye) : 1.79962 O 2.670470 1.091081 -1.725421 H 1.872706 1.296776 -2.245460 C 2.779240 -0.329675 -1.616247 H 3.629163 -0.591098 -2.191782 H 2.900487 -0.533679 -0.571672 H 1.918409 -0.857430 -2.012648 Methanol-30water-NPT-pos-1_07715 FINAL SINGLE POINT ENERGY -115.608002991054 Magnitude (Debye) : 1.78324 O 2.672025 1.093625 -1.732106 H 1.877921 1.305455 -2.238513 C 2.772312 -0.322973 -1.621028 H 3.623658 -0.593086 -2.221440 H 2.895331 -0.528338 -0.571911 H 1.905950 -0.882545 -1.978924 Methanol-30water-NPT-pos-1_07716 FINAL SINGLE POINT ENERGY -115.607618691361 Magnitude (Debye) : 1.76217 O 2.673252 1.096221 -1.739108 H 1.880585 1.318137 -2.231479 C 2.765392 -0.315968 -1.625892 H 3.623513 -0.601219 -2.250686 H 2.892910 -0.527292 -0.567917 H 1.892727 -0.903355 -1.946688 Methanol-30water-NPT-pos-1_07717 FINAL SINGLE POINT ENERGY -115.606455136694 Magnitude (Debye) : 1.74257 O 2.674220 1.098835 -1.746320 H 1.878400 1.335273 -2.225890 C 2.758789 -0.309123 -1.630838 H 3.622896 -0.613586 -2.275186 H 2.894096 -0.529368 -0.562776 H 1.880406 -0.917305 -1.916786 Methanol-30water-NPT-pos-1_07718 FINAL SINGLE POINT ENERGY -115.605273447915 Magnitude (Debye) : 1.72814 O 2.674895 1.101478 -1.753697 H 1.871167 1.356497 -2.221935 C 2.752735 -0.302867 -1.635755 H 3.617153 -0.628207 -2.291549 H 2.899275 -0.533097 -0.559943 H 1.870194 -0.922466 -1.890146 Methanol-30water-NPT-pos-1_07719 FINAL SINGLE POINT ENERGY -115.604751153534 Magnitude (Debye) : 1.71881 O 2.675136 1.104220 -1.761270 H 1.860972 1.380512 -2.218470 C 2.747364 -0.297518 -1.640472 H 3.603741 -0.643429 -2.298100 H 2.908451 -0.537007 -0.562119 H 1.862354 -0.917916 -1.867759 Methanol-30water-NPT-pos-1_07720 FINAL SINGLE POINT ENERGY -115.605072663138 Magnitude (Debye) : 1.71169 O 2.674777 1.107182 -1.769111 H 1.851063 1.405394 -2.213790 C 2.742730 -0.293229 -1.644803 H 3.582434 -0.658159 -2.295115 H 2.921364 -0.539872 -0.570593 H 1.856015 -0.903907 -1.850576 Methanol-30water-NPT-pos-1_07721 FINAL SINGLE POINT ENERGY -115.605854720223 Magnitude (Debye) : 1.70334 O 2.673722 1.110494 -1.777290 H 1.844338 1.429138 -2.206537 C 2.738811 -0.289962 -1.648577 H 3.555277 -0.672054 -2.284859 H 2.937577 -0.540865 -0.584995 H 1.849239 -0.881811 -1.839376 Methanol-30water-NPT-pos-1_07722 FINAL SINGLE POINT ENERGY -115.606462977215 Magnitude (Debye) : 1.69140 O 2.672007 1.114261 -1.785839 H 1.842233 1.450168 -2.196231 C 2.735486 -0.287497 -1.651652 H 3.526299 -0.685649 -2.271416 H 2.956538 -0.539630 -0.603366 H 1.839462 -0.853785 -1.834589 Methanol-30water-NPT-pos-1_07723 FINAL SINGLE POINT ENERGY -115.606601365593 Magnitude (Debye) : 1.67519 O 2.669807 1.118528 -1.794737 H 1.844221 1.467683 -2.183411 C 2.732515 -0.285489 -1.653935 H 3.500653 -0.700229 -2.260042 H 2.977596 -0.536265 -0.622531 H 1.824348 -0.822164 -1.836129 Methanol-30water-NPT-pos-1_07724 FINAL SINGLE POINT ENERGY -115.606589517362 Magnitude (Debye) : 1.65590 O 2.667415 1.123264 -1.803906 H 1.847850 1.481774 -2.169464 C 2.729578 -0.283585 -1.655431 H 3.482798 -0.717123 -2.255681 H 2.999973 -0.531175 -0.638885 H 1.802924 -0.788772 -1.843252 Methanol-30water-NPT-pos-1_07725 FINAL SINGLE POINT ENERGY -115.606670820377 Magnitude (Debye) : 1.63664 O 2.665180 1.128366 -1.813226 H 1.849442 1.493251 -2.156185 C 2.726392 -0.281578 -1.656305 H 3.474231 -0.736478 -2.260987 H 3.022684 -0.524837 -0.649532 H 1.776366 -0.754573 -1.854552 Methanol-30water-NPT-pos-1_07726 FINAL SINGLE POINT ENERGY -115.606433309303 Magnitude (Debye) : 1.62193 O 2.663408 1.133708 -1.822576 H 1.845559 1.503045 -2.145092 C 2.722829 -0.279477 -1.656864 H 3.472567 -0.756489 -2.275263 H 3.044415 -0.517549 -0.653390 H 1.747802 -0.719897 -1.868120 Methanol-30water-NPT-pos-1_07727 FINAL SINGLE POINT ENERGY -115.605389005088 Magnitude (Debye) : 1.61627 O 2.662259 1.139196 -1.831880 H 1.834787 1.511391 -2.136758 C 2.718917 -0.277434 -1.657443 H 3.472961 -0.773955 -2.295281 H 3.063493 -0.509335 -0.651576 H 1.721217 -0.685010 -1.881857 Methanol-30water-NPT-pos-1_07728 FINAL SINGLE POINT ENERGY -115.603669766356 Magnitude (Debye) : 1.62244 O 2.661695 1.144816 -1.841133 H 1.818607 1.517423 -2.130660 C 2.714765 -0.275598 -1.658295 H 3.470449 -0.785596 -2.317016 H 3.078075 -0.500052 -0.646799 H 1.700138 -0.650565 -1.893807 Methanol-30water-NPT-pos-1_07729 FINAL SINGLE POINT ENERGY -115.602052355105 Magnitude (Debye) : 1.64062 O 2.661543 1.150613 -1.850376 H 1.800584 1.519604 -2.125643 C 2.710510 -0.274015 -1.659567 H 3.461507 -0.789073 -2.337004 H 3.086515 -0.489614 -0.642208 H 1.686691 -0.617763 -1.902435 Methanol-30water-NPT-pos-1_07730 FINAL SINGLE POINT ENERGY -115.601414123720 Magnitude (Debye) : 1.66920 O 2.661604 1.156636 -1.859666 H 1.784605 1.516583 -2.120598 C 2.706289 -0.272579 -1.661320 H 3.444623 -0.783427 -2.353015 H 3.087751 -0.478168 -0.640336 H 1.681143 -0.588255 -1.906789 Methanol-30water-NPT-pos-1_07731 FINAL SINGLE POINT ENERGY -115.601976509543 Magnitude (Debye) : 1.70604 O 2.661746 1.162903 -1.869047 H 1.773356 1.507868 -2.114899 C 2.702226 -0.271041 -1.663560 H 3.420375 -0.769184 -2.364352 H 3.081549 -0.466157 -0.642464 H 1.681835 -0.563922 -1.906570 Methanol-30water-NPT-pos-1_07732 FINAL SINGLE POINT ENERGY -115.603119710153 Magnitude (Debye) : 1.74861 O 2.661935 1.169369 -1.878535 H 1.767524 1.494079 -2.108539 C 2.698390 -0.269034 -1.666232 H 3.391314 -0.748333 -2.372004 H 3.068579 -0.454294 -0.648370 H 1.685499 -0.546571 -1.902081 Methanol-30water-NPT-pos-1_07733 FINAL SINGLE POINT ENERGY -115.603962254179 Magnitude (Debye) : 1.79316 O 2.662235 1.175928 -1.888106 H 1.765612 1.476859 -2.102067 C 2.694748 -0.266111 -1.669229 H 3.361657 -0.724136 -2.378612 H 3.050342 -0.443462 -0.656405 H 1.688075 -0.537587 -1.894053 Methanol-30water-NPT-pos-1_07734 FINAL SINGLE POINT ENERGY -115.604353543313 Magnitude (Debye) : 1.83449 O 2.662771 1.182434 -1.897700 H 1.764437 1.458498 -2.096373 C 2.691119 -0.261836 -1.672414 H 3.336426 -0.700557 -2.387877 H 3.028929 -0.434573 -0.663930 H 1.686105 -0.537558 -1.883355 Methanol-30water-NPT-pos-1_07735 FINAL SINGLE POINT ENERGY -115.604978232728 Magnitude (Debye) : 1.86748 O 2.663643 1.188727 -1.907229 H 1.760467 1.441321 -2.092349 C 2.687210 -0.255906 -1.675705 H 3.319774 -0.681098 -2.402959 H 3.006628 -0.428384 -0.668186 H 1.678221 -0.545977 -1.870729 Methanol-30water-NPT-pos-1_07736 FINAL SINGLE POINT ENERGY -115.606083058950 Magnitude (Debye) : 1.88947 O 2.664823 1.194682 -1.916611 H 1.751743 1.427037 -2.090505 C 2.682758 -0.248281 -1.679167 H 3.313080 -0.667485 -2.424338 H 2.985461 -0.425289 -0.667471 H 1.665822 -0.561179 -1.856738 Methanol-30water-NPT-pos-1_07737 FINAL SINGLE POINT ENERGY -115.606786083936 Magnitude (Debye) : 1.90143 O 2.666097 1.200225 -1.925792 H 1.739168 1.416446 -2.090800 C 2.677659 -0.239210 -1.682994 H 3.314406 -0.659252 -2.448950 H 2.966836 -0.425148 -0.662079 H 1.652368 -0.580589 -1.841942 Methanol-30water-NPT-pos-1_07738 FINAL SINGLE POINT ENERGY -115.606340462244 Magnitude (Debye) : 1.90671 O 2.667117 1.205333 -1.934748 H 1.726039 1.409675 -2.092813 C 2.671986 -0.229131 -1.687383 H 3.319850 -0.654566 -2.471607 H 2.951503 -0.427239 -0.654339 H 1.641850 -0.601215 -1.827095 Methanol-30water-NPT-pos-1_07739 FINAL SINGLE POINT ENERGY -115.605206628543 Magnitude (Debye) : 1.90851 O 2.667521 1.210007 -1.943478 H 1.716249 1.406642 -2.096070 C 2.665937 -0.218534 -1.692411 H 3.325439 -0.651400 -2.487260 H 2.939761 -0.430378 -0.647697 H 1.637373 -0.620183 -1.813217 Methanol-30water-NPT-pos-1_07740 FINAL SINGLE POINT ENERGY -115.604519524050 Magnitude (Debye) : 1.90817 O 2.667057 1.214262 -1.951995 H 1.712536 1.407383 -2.100288 C 2.659773 -0.207852 -1.698028 H 3.328322 -0.648256 -2.492507 H 2.931733 -0.433170 -0.645452 H 1.640322 -0.635181 -1.801523 Methanol-30water-NPT-pos-1_07741 FINAL SINGLE POINT ENERGY -115.604917530188 Magnitude (Debye) : 1.90494 O 2.665634 1.218126 -1.960318 H 1.715496 1.412168 -2.105468 C 2.653782 -0.197401 -1.704086 H 3.327207 -0.644444 -2.486154 H 2.927529 -0.434268 -0.649778 H 1.650056 -0.644766 -1.793284 Methanol-30water-NPT-pos-1_07742 FINAL SINGLE POINT ENERGY -115.606055725647 Magnitude (Debye) : 1.89680 O 2.663332 1.221630 -1.968459 H 1.723363 1.421469 -2.111889 C 2.648241 -0.187350 -1.710383 H 3.322441 -0.640142 -2.469271 H 2.927282 -0.432577 -0.661214 H 1.663980 -0.648539 -1.789657 Methanol-30water-NPT-pos-1_07743 FINAL SINGLE POINT ENERGY -115.607040300576 Magnitude (Debye) : 1.88147 O 2.660360 1.224819 -1.976419 H 1.732534 1.435836 -2.120021 C 2.643368 -0.177711 -1.716683 H 3.315952 -0.636382 -2.445045 H 2.931095 -0.427384 -0.678555 H 1.678002 -0.647124 -1.791530 Methanol-30water-NPT-pos-1_07744 FINAL SINGLE POINT ENERGY -115.607416641309 Magnitude (Debye) : 1.85717 O 2.656969 1.227752 -1.984192 H 1.738986 1.455634 -2.130353 C 2.639265 -0.168364 -1.722747 H 3.310948 -0.634899 -2.418311 H 2.938938 -0.418418 -0.699041 H 1.687524 -0.641845 -1.799389 Methanol-30water-NPT-pos-1_07745 FINAL SINGLE POINT ENERGY -115.607557193311 Magnitude (Debye) : 1.82324 O 2.653331 1.230528 -1.991781 H 1.740278 1.480618 -2.143115 C 2.635875 -0.159143 -1.728390 H 3.311003 -0.637604 -2.394433 H 2.950523 -0.405820 -0.718914 H 1.688993 -0.634062 -1.813225 Methanol-30water-NPT-pos-1_07746 FINAL SINGLE POINT ENERGY -115.607902545589 Magnitude (Debye) : 1.78116 O 2.649461 1.233296 -1.999221 H 1.736951 1.509553 -2.158065 C 2.633027 -0.149980 -1.733564 H 3.318418 -0.645547 -2.377517 H 2.965150 -0.390001 -0.734392 H 1.681418 -0.624433 -1.832479 Methanol-30water-NPT-pos-1_07747 FINAL SINGLE POINT ENERGY -115.608104957198 Magnitude (Debye) : 1.73506 O 2.645240 1.236251 -2.006580 H 1.732093 1.540246 -2.174524 C 2.630547 -0.141019 -1.738391 H 3.332704 -0.657885 -2.368906 H 2.981549 -0.371429 -0.742903 H 1.666865 -0.612656 -1.856034 Methanol-30water-NPT-pos-1_07748 FINAL SINGLE POINT ENERGY -115.607512220700 Magnitude (Debye) : 1.69028 O 2.640533 1.239600 -2.013947 H 1.729492 1.570078 -2.191622 C 2.628370 -0.132596 -1.743084 H 3.350578 -0.671838 -2.367212 H 2.997812 -0.350461 -0.744009 H 1.649484 -0.597890 -1.882307 Methanol-30water-NPT-pos-1_07749 FINAL SINGLE POINT ENERGY -115.606127886359 Magnitude (Debye) : 1.65105 O 2.635289 1.243520 -2.021414 H 1.731823 1.596699 -2.208597 C 2.626547 -0.125092 -1.747824 H 3.367523 -0.683770 -2.369690 H 3.011574 -0.327352 -0.739422 H 1.633839 -0.579486 -1.909461 Methanol-30water-NPT-pos-1_07750 FINAL SINGLE POINT ENERGY -115.604669614905 Magnitude (Debye) : 1.61935 O 2.629598 1.248131 -2.029059 H 1.739647 1.618567 -2.225007 C 2.625196 -0.118778 -1.752696 H 3.379516 -0.690446 -2.373634 H 3.020426 -0.302435 -0.732148 H 1.623492 -0.557510 -1.935673 Methanol-30water-NPT-pos-1_07751 FINAL SINGLE POINT ENERGY -115.603783140984 Magnitude (Debye) : 1.59615 O 2.623694 1.253481 -2.036933 H 1.751179 1.635242 -2.240870 C 2.624440 -0.113736 -1.757699 H 3.384009 -0.689768 -2.377118 H 3.022394 -0.276284 -0.725339 H 1.620220 -0.532921 -1.959376 Methanol-30water-NPT-pos-1_07752 FINAL SINGLE POINT ENERGY -115.603581566700 Magnitude (Debye) : 1.58322 O 2.617913 1.259550 -2.045045 H 1.762681 1.647386 -2.256690 C 2.624359 -0.109840 -1.762770 H 3.380285 -0.681045 -2.379264 H 3.016277 -0.249788 -0.721407 H 1.623760 -0.507480 -1.979460 Methanol-30water-NPT-pos-1_07753 FINAL SINGLE POINT ENERGY -115.603748583842 Magnitude (Debye) : 1.58284 O 2.612620 1.266275 -2.053365 H 1.769603 1.656327 -2.273289 C 2.624957 -0.106783 -1.767809 H 3.369525 -0.665050 -2.380337 H 3.001810 -0.224092 -0.721525 H 1.631940 -0.483501 -1.995390 Methanol-30water-NPT-pos-1_07754 FINAL SINGLE POINT ENERGY -115.603860356405 Magnitude (Debye) : 1.59560 O 2.608083 1.273600 -2.061849 H 1.768481 1.663166 -2.291362 C 2.626128 -0.104113 -1.772691 H 3.354737 -0.643975 -2.381754 H 2.979667 -0.200490 -0.725431 H 1.641215 -0.463475 -2.007216 Methanol-30water-NPT-pos-1_07755 FINAL SINGLE POINT ENERGY -115.603691004189 Magnitude (Debye) : 1.61897 O 2.604360 1.281525 -2.070471 H 1.758749 1.667895 -2.310967 C 2.627619 -0.101298 -1.777293 H 3.340360 -0.621136 -2.385891 H 2.951359 -0.180269 -0.731506 H 1.647745 -0.449574 -2.015435 Methanol-30water-NPT-pos-1_07756 FINAL SINGLE POINT ENERGY -115.603470343362 Magnitude (Debye) : 1.64832 O 2.601296 1.290102 -2.079244 H 1.743014 1.669301 -2.331339 C 2.629040 -0.097829 -1.781564 H 3.331150 -0.600170 -2.395315 H 2.918994 -0.164543 -0.737169 H 1.648851 -0.443139 -2.020705 Methanol-30water-NPT-pos-1_07757 FINAL SINGLE POINT ENERGY -115.603737589906 Magnitude (Debye) : 1.67922 O 2.598606 1.299372 -2.088204 H 1.725581 1.665781 -2.351204 C 2.629959 -0.093366 -1.785603 H 3.330302 -0.583686 -2.411318 H 2.884911 -0.154101 -0.739696 H 1.644208 -0.444322 -2.023579 Methanol-30water-NPT-pos-1_07758 FINAL SINGLE POINT ENERGY -115.604557355463 Magnitude (Debye) : 1.70928 O 2.596010 1.309311 -2.097386 H 1.710497 1.656292 -2.369297 C 2.630066 -0.087821 -1.789680 H 3.337859 -0.572166 -2.432567 H 2.851270 -0.149284 -0.737373 H 1.635953 -0.452102 -2.024440 Methanol-30water-NPT-pos-1_07759 FINAL SINGLE POINT ENERGY -115.605382314437 Magnitude (Debye) : 1.73856 O 2.593313 1.319795 -2.106799 H 1.700216 1.640862 -2.384799 C 2.629262 -0.081332 -1.794136 H 3.350865 -0.564111 -2.455198 H 2.819785 -0.149916 -0.730465 H 1.627657 -0.464631 -2.023653 Methanol-30water-NPT-pos-1_07760 FINAL SINGLE POINT ENERGY -115.605781246381 Magnitude (Debye) : 1.76877 O 2.590443 1.330618 -2.116412 H 1.694998 1.620636 -2.397578 C 2.627621 -0.074151 -1.799210 H 3.365078 -0.557202 -2.474388 H 2.791691 -0.155290 -0.721317 H 1.622900 -0.479714 -2.021764 Methanol-30water-NPT-pos-1_07761 FINAL SINGLE POINT ENERGY -115.605818088041 Magnitude (Debye) : 1.80193 O 2.587452 1.341519 -2.126147 H 1.692916 1.597616 -2.408242 C 2.625307 -0.066539 -1.804956 H 3.376719 -0.549400 -2.486031 H 2.767899 -0.164226 -0.713476 H 1.624168 -0.495236 -2.019598 Methanol-30water-NPT-pos-1_07762 FINAL SINGLE POINT ENERGY -115.605857228466 Magnitude (Debye) : 1.83891 O 2.584473 1.352225 -2.135882 H 1.690534 1.574176 -2.417969 C 2.622511 -0.058699 -1.811258 H 3.383445 -0.539498 -2.487673 H 2.749122 -0.175220 -0.710387 H 1.632283 -0.509502 -2.018259 Methanol-30water-NPT-pos-1_07763 FINAL SINGLE POINT ENERGY -115.606183562187 Magnitude (Debye) : 1.87841 O 2.581625 1.362498 -2.145485 H 1.684431 1.552468 -2.428015 C 2.619420 -0.050751 -1.817900 H 3.384707 -0.527277 -2.478819 H 2.735915 -0.186639 -0.714349 H 1.646276 -0.521464 -2.019044 Methanol-30water-NPT-pos-1_07764 FINAL SINGLE POINT ENERGY -115.606590663435 Magnitude (Debye) : 1.91657 O 2.578906 1.372167 -2.154852 H 1.673122 1.533963 -2.439074 C 2.616196 -0.042700 -1.824618 H 3.381848 -0.513514 -2.460931 H 2.728621 -0.196914 -0.725946 H 1.663614 -0.530824 -2.023322 Methanol-30water-NPT-pos-1_07765 FINAL SINGLE POINT ENERGY -115.606489415831 Magnitude (Debye) : 1.94762 O 2.576139 1.381131 -2.163941 H 1.658089 1.519421 -2.450907 C 2.612944 -0.034441 -1.831161 H 3.378011 -0.499888 -2.437221 H 2.727291 -0.204711 -0.743890 H 1.680810 -0.537954 -2.032360 Methanol-30water-NPT-pos-1_07766 FINAL SINGLE POINT ENERGY -115.605766648723 Magnitude (Debye) : 1.96564 O 2.573041 1.389343 -2.172775 H 1.642969 1.509219 -2.462565 C 2.609687 -0.025795 -1.837342 H 3.377556 -0.488633 -2.412037 H 2.731610 -0.209040 -0.765201 H 1.694450 -0.543535 -2.047105 Methanol-30water-NPT-pos-1_07767 FINAL SINGLE POINT ENERGY -115.605184484154 Magnitude (Debye) : 1.96677 O 2.569338 1.396777 -2.181404 H 1.631629 1.503656 -2.472970 C 2.606384 -0.016609 -1.843117 H 3.384608 -0.481707 -2.389610 H 2.740848 -0.209306 -0.785801 H 1.702411 -0.548002 -2.067921 Methanol-30water-NPT-pos-1_07768 FINAL SINGLE POINT ENERGY -115.605443896185 Magnitude (Debye) : 1.95082 O 2.564875 1.403419 -2.189879 H 1.626503 1.503056 -2.481443 C 2.603035 -0.006898 -1.848640 H 3.400957 -0.479638 -2.372499 H 2.753853 -0.205247 -0.801614 H 1.704708 -0.551072 -2.094372 Methanol-30water-NPT-pos-1_07769 FINAL SINGLE POINT ENERGY -115.606215817456 Magnitude (Debye) : 1.92146 O 2.559663 1.409263 -2.198230 H 1.627706 1.507731 -2.487979 C 2.599779 0.003100 -1.854203 H 3.424798 -0.480891 -2.360865 H 2.769056 -0.196761 -0.809995 H 1.703383 -0.551719 -2.125174 Methanol-30water-NPT-pos-1_07770 FINAL SINGLE POINT ENERGY -115.606616453222 Magnitude (Debye) : 1.88468 O 2.553884 1.414313 -2.206446 H 1.632911 1.517933 -2.493290 C 2.596896 0.012977 -1.860070 H 3.451556 -0.482446 -2.353183 H 2.784499 -0.183723 -0.810785 H 1.701530 -0.548621 -2.158402 Methanol-30water-NPT-pos-1_07771 FINAL SINGLE POINT ENERGY -115.606332822518 Magnitude (Debye) : 1.84661 O 2.547841 1.418591 -2.214485 H 1.638038 1.533813 -2.498598 C 2.594721 0.022315 -1.866342 H 3.475985 -0.481068 -2.347538 H 2.797959 -0.165991 -0.806250 H 1.702090 -0.540776 -2.191857 Methanol-30water-NPT-pos-1_07772 FINAL SINGLE POINT ENERGY -115.605883903043 Magnitude (Debye) : 1.81178 O 2.541849 1.422144 -2.222291 H 1.638944 1.555321 -2.505095 C 2.593551 0.030812 -1.872953 H 3.493889 -0.474293 -2.342499 H 2.807229 -0.143598 -0.799953 H 1.706959 -0.527965 -2.223478 Methanol-30water-NPT-pos-1_07773 FINAL SINGLE POINT ENERGY -115.605881046777 Magnitude (Debye) : 1.78212 O 2.536092 1.425068 -2.229844 H 1.633673 1.581987 -2.513222 C 2.593593 0.038351 -1.879729 H 3.502990 -0.460880 -2.337427 H 2.810450 -0.116972 -0.795376 H 1.716547 -0.510965 -2.251669 Methanol-30water-NPT-pos-1_07774 FINAL SINGLE POINT ENERGY -115.606211979549 Magnitude (Debye) : 1.75683 O 2.530547 1.427526 -2.237193 H 1.623723 1.612655 -2.522265 C 2.594935 0.045025 -1.886464 H 3.503234 -0.440906 -2.332503 H 2.806388 -0.087031 -0.794943 H 1.729728 -0.491544 -2.275519 Methanol-30water-NPT-pos-1_07775 FINAL SINGLE POINT ENERGY -115.606282635184 Magnitude (Debye) : 1.73326 O 2.525047 1.429747 -2.244452 H 1.613122 1.645483 -2.530655 C 2.597521 0.051108 -1.892956 H 3.496869 -0.415743 -2.328675 H 2.794565 -0.055142 -0.799545 H 1.744119 -0.472227 -2.294857 Methanol-30water-NPT-pos-1_07776 FINAL SINGLE POINT ENERGY -115.605801366162 Magnitude (Debye) : 1.70861 O 2.519409 1.432003 -2.251763 H 1.606187 1.678292 -2.536687 C 2.601122 0.057000 -1.899032 H 3.488250 -0.387874 -2.327528 H 2.775284 -0.022974 -0.808467 H 1.756756 -0.455823 -2.310110 Methanol-30water-NPT-pos-1_07777 FINAL SINGLE POINT ENERGY -115.605171146264 Magnitude (Debye) : 1.68116 O 2.513551 1.434563 -2.259258 H 1.605615 1.709098 -2.539157 C 2.605329 0.063122 -1.904594 H 3.482999 -0.360411 -2.330901 H 2.749541 0.007689 -0.819609 H 1.765133 -0.444748 -2.321913 Methanol-30water-NPT-pos-1_07778 FINAL SINGLE POINT ENERGY -115.605067257629 Magnitude (Debye) : 1.65087 O 2.507542 1.437650 -2.267031 H 1.611547 1.736565 -2.537682 C 2.609641 0.069786 -1.909678 H 3.486070 -0.336113 -2.340053 H 2.718864 0.035157 -0.830061 H 1.768274 -0.440370 -2.330658 Methanol-30water-NPT-pos-1_07779 FINAL SINGLE POINT ENERGY -115.605500998003 Magnitude (Debye) : 1.61953 O 2.501600 1.441400 -2.275124 H 1.621433 1.760311 -2.532751 C 2.613637 0.077075 -1.914480 H 3.499272 -0.316268 -2.354590 H 2.685070 0.058016 -0.837062 H 1.767212 -0.442698 -2.336249 Methanol-30water-NPT-pos-1_07780 FINAL SINGLE POINT ENERGY -115.605643479556 Magnitude (Debye) : 1.59074 O 2.496054 1.445844 -2.283524 H 1.630674 1.780946 -2.525494 C 2.617116 0.084840 -1.919293 H 3.520185 -0.300315 -2.372026 H 2.650058 0.075247 -0.839111 H 1.764543 -0.450582 -2.338277 Methanol-30water-NPT-pos-1_07781 FINAL SINGLE POINT ENERGY -115.605005512548 Magnitude (Debye) : 1.56917 O 2.491237 1.450924 -2.292180 H 1.634206 1.799647 -2.517149 C 2.620069 0.092805 -1.924355 H 3.543567 -0.286564 -2.388572 H 2.615695 0.086283 -0.836691 H 1.763380 -0.462231 -2.336416 Methanol-30water-NPT-pos-1_07782 FINAL SINGLE POINT ENERGY -115.603990945015 Magnitude (Debye) : 1.55872 O 2.487346 1.456561 -2.301049 H 1.628846 1.817214 -2.508329 C 2.622553 0.100694 -1.929725 H 3.563856 -0.273245 -2.400472 H 2.583800 0.091032 -0.832071 H 1.766346 -0.475763 -2.330791 Methanol-30water-NPT-pos-1_07783 FINAL SINGLE POINT ENERGY -115.603187046946 Magnitude (Debye) : 1.56071 O 2.484329 1.462719 -2.310122 H 1.615042 1.833188 -2.498636 C 2.624604 0.108311 -1.935279 H 3.576993 -0.259150 -2.404985 H 2.556124 0.089886 -0.828325 H 1.774933 -0.489624 -2.322158 Methanol-30water-NPT-pos-1_07784 FINAL SINGLE POINT ENERGY -115.602876136830 Magnitude (Debye) : 1.57338 O 2.481926 1.469414 -2.319418 H 1.596484 1.845895 -2.486982 C 2.626211 0.115573 -1.940772 H 3.581245 -0.243848 -2.400803 H 2.534240 0.083700 -0.828179 H 1.789263 -0.502829 -2.311913 Methanol-30water-NPT-pos-1_07785 FINAL SINGLE POINT ENERGY -115.603130168389 Magnitude (Debye) : 1.59317 O 2.479798 1.476667 -2.328954 H 1.578004 1.853348 -2.472293 C 2.627317 0.122505 -1.945919 H 3.577444 -0.227690 -2.388127 H 2.519369 0.073729 -0.833199 H 1.808133 -0.515051 -2.301971 Methanol-30water-NPT-pos-1_07786 FINAL SINGLE POINT ENERGY -115.603779875517 Magnitude (Debye) : 1.61659 O 2.477660 1.484453 -2.338720 H 1.563507 1.854172 -2.454008 C 2.627810 0.129233 -1.950443 H 3.568943 -0.211746 -2.368570 H 2.512202 0.061507 -0.843415 H 1.829346 -0.526539 -2.294528 Methanol-30water-NPT-pos-1_07787 FINAL SINGLE POINT ENERGY -115.604632290679 Magnitude (Debye) : 1.64104 O 2.475355 1.492676 -2.348674 H 1.554828 1.848108 -2.432190 C 2.627527 0.135945 -1.954132 H 3.561117 -0.197601 -2.344842 H 2.512753 0.048692 -0.857301 H 1.850298 -0.537822 -2.291717 Methanol-30water-NPT-pos-1_07788 FINAL SINGLE POINT ENERGY -115.605697994052 Magnitude (Debye) : 1.66489 O 2.472877 1.501160 -2.358740 H 1.551368 1.836110 -2.407378 C 2.626300 0.142823 -1.956898 H 3.559876 -0.186857 -2.320025 H 2.520300 0.036879 -0.872051 H 1.868770 -0.549237 -2.295186 Methanol-30water-NPT-pos-1_07789 FINAL SINGLE POINT ENERGY -115.607030863189 Magnitude (Debye) : 1.68767 O 2.470346 1.509668 -2.368821 H 1.550345 1.820123 -2.380312 C 2.624091 0.149938 -1.958838 H 3.569079 -0.180306 -2.296488 H 2.533449 0.027432 -0.884223 H 1.883628 -0.560429 -2.305710 Methanol-30water-NPT-pos-1_07790 FINAL SINGLE POINT ENERGY -115.608234553199 Magnitude (Debye) : 1.71006 O 2.467945 1.517929 -2.378802 H 1.547856 1.802544 -2.351638 C 2.621131 0.157180 -1.960220 H 3.588267 -0.177246 -2.275135 H 2.550346 0.021393 -0.890770 H 1.895085 -0.570160 -2.322977 Methanol-30water-NPT-pos-1_07791 FINAL SINGLE POINT ENERGY -115.608701701011 Magnitude (Debye) : 1.73309 O 2.465798 1.525698 -2.388567 H 1.540841 1.785449 -2.321752 C 2.617894 0.164290 -1.961355 H 3.612856 -0.175659 -2.255670 H 2.568948 0.019520 -0.890223 H 1.904379 -0.576564 -2.345653 Methanol-30water-NPT-pos-1_07792 FINAL SINGLE POINT ENERGY -115.608166035582 Magnitude (Debye) : 1.75688 O 2.463850 1.532795 -2.397991 H 1.529051 1.770017 -2.290973 C 2.614948 0.170965 -1.962444 H 3.636582 -0.173103 -2.237472 H 2.587227 0.022369 -0.883368 H 1.913089 -0.577741 -2.371694 Methanol-30water-NPT-pos-1_07793 FINAL SINGLE POINT ENERGY -115.606896661548 Magnitude (Debye) : 1.78015 O 2.461852 1.539115 -2.406936 H 1.515391 1.756592 -2.259902 C 2.612801 0.176975 -1.963518 H 3.654008 -0.167577 -2.220237 H 2.603263 0.030322 -0.872923 H 1.922493 -0.572372 -2.398789 Methanol-30water-NPT-pos-1_07794 FINAL SINGLE POINT ENERGY -115.605609931363 Magnitude (Debye) : 1.80109 O 2.459475 1.544603 -2.415259 H 1.504312 1.745226 -2.229566 C 2.611825 0.182239 -1.964484 H 3.661882 -0.157953 -2.204160 H 2.615298 0.043497 -0.862432 H 1.933144 -0.560133 -2.424803 Methanol-30water-NPT-pos-1_07795 FINAL SINGLE POINT ENERGY -115.605032671787 Magnitude (Debye) : 1.81878 O 2.456443 1.549231 -2.422834 H 1.499710 1.736138 -2.201227 C 2.612236 0.186845 -1.965209 H 3.659610 -0.144088 -2.189875 H 2.621838 0.061647 -0.855073 H 1.944717 -0.541847 -2.448120 Methanol-30water-NPT-pos-1_07796 FINAL SINGLE POINT ENERGY -115.605322473522 Magnitude (Debye) : 1.83362 O 2.452628 1.552991 -2.429584 H 1.503528 1.729877 -2.175994 C 2.614070 0.191040 -1.965570 H 3.649318 -0.126787 -2.178336 H 2.621753 0.084131 -0.852867 H 1.956063 -0.519396 -2.467837 Methanol-30water-NPT-pos-1_07797 FINAL SINGLE POINT ENERGY -115.605988614443 Magnitude (Debye) : 1.84636 O 2.448077 1.555900 -2.435496 H 1.515169 1.727276 -2.154430 C 2.617164 0.195182 -1.965488 H 3.635633 -0.107685 -2.170671 H 2.614371 0.109953 -0.856318 H 1.965472 -0.495396 -2.483759 Methanol-30water-NPT-pos-1_07798 FINAL SINGLE POINT ENERGY -115.606510822476 Magnitude (Debye) : 1.85649 O 2.443009 1.557989 -2.440625 H 1.531546 1.729372 -2.136272 C 2.621166 0.199665 -1.964958 H 3.624829 -0.088944 -2.167954 H 2.599531 0.137862 -0.864391 H 1.971172 -0.472652 -2.496152 Methanol-30water-NPT-pos-1_07799 FINAL SINGLE POINT ENERGY -115.607000681155 Magnitude (Debye) : 1.86169 O 2.437752 1.559308 -2.445089 H 1.547843 1.737258 -2.120404 C 2.625632 0.204812 -1.964082 H 3.622792 -0.072635 -2.170810 H 2.577608 0.166465 -0.874782 H 1.971980 -0.453496 -2.505309 Methanol-30water-NPT-pos-1_07800 FINAL SINGLE POINT ENERGY -115.607828904776 Magnitude (Debye) : 1.85903 O 2.432640 1.559920 -2.449033 H 1.559282 1.751805 -2.105310 C 2.630211 0.210776 -1.963097 H 3.632170 -0.059922 -2.178891 H 2.549502 0.194360 -0.884553 H 1.967856 -0.439270 -2.511140 Methanol-30water-NPT-pos-1_07801 FINAL SINGLE POINT ENERGY -115.608679794989 Magnitude (Debye) : 1.84676 O 2.427856 1.559925 -2.452572 H 1.563522 1.773171 -2.090016 C 2.634774 0.217506 -1.962329 H 3.650740 -0.050646 -2.190595 H 2.516605 0.220239 -0.891131 H 1.960048 -0.430192 -2.513052 Methanol-30water-NPT-pos-1_07802 FINAL SINGLE POINT ENERGY -115.608690851905 Magnitude (Debye) : 1.82506 O 2.423354 1.559479 -2.455745 H 1.562045 1.800366 -2.074887 C 2.639356 0.224804 -1.962066 H 3.672656 -0.043657 -2.203368 H 2.480771 0.242959 -0.893378 H 1.950712 -0.425641 -2.510195 Methanol-30water-NPT-pos-1_07803 FINAL SINGLE POINT ENERGY -115.607545108688 Magnitude (Debye) : 1.79567 O 2.418922 1.558793 -2.458534 H 1.559159 1.831273 -2.061498 C 2.643982 0.232432 -1.962430 H 3.691358 -0.037536 -2.214449 H 2.444302 0.261572 -0.892095 H 1.942271 -0.424617 -2.501906 Methanol-30water-NPT-pos-1_07804 FINAL SINGLE POINT ENERGY -115.605971905520 Magnitude (Debye) : 1.76129 O 2.414334 1.558109 -2.460916 H 1.559600 1.863192 -2.051727 C 2.648560 0.240179 -1.963338 H 3.701905 -0.031153 -2.221543 H 2.409840 0.275364 -0.889558 H 1.936813 -0.426146 -2.488086 Methanol-30water-NPT-pos-1_07805 FINAL SINGLE POINT ENERGY -115.604937766313 Magnitude (Debye) : 1.72550 O 2.409460 1.557659 -2.462922 H 1.566574 1.893567 -2.046866 C 2.652854 0.247887 -1.964555 H 3.702054 -0.023908 -2.223214 H 2.380091 0.283945 -0.888406 H 1.935692 -0.429538 -2.469389 Methanol-30water-NPT-pos-1_07806 FINAL SINGLE POINT ENERGY -115.604841595865 Magnitude (Debye) : 1.69240 O 2.404315 1.557626 -2.464661 H 1.580855 1.920612 -2.047119 C 2.656519 0.255454 -1.965764 H 3.692558 -0.015821 -2.219022 H 2.357444 0.287329 -0.890580 H 1.939341 -0.434496 -2.447228 Methanol-30water-NPT-pos-1_07807 FINAL SINGLE POINT ENERGY -115.605163799067 Magnitude (Debye) : 1.66582 O 2.399056 1.558116 -2.466311 H 1.600624 1.943733 -2.051427 C 2.659130 0.262827 -1.966638 H 3.677056 -0.007528 -2.209523 H 2.343610 0.285973 -0.896681 H 1.947280 -0.441107 -2.423602 Methanol-30water-NPT-pos-1_07808 FINAL SINGLE POINT ENERGY -115.605172584834 Magnitude (Debye) : 1.64808 O 2.393953 1.559135 -2.468104 H 1.621818 1.963709 -2.057555 C 2.660228 0.269989 -1.966891 H 3.661431 -0.000164 -2.196073 H 2.339377 0.280729 -0.905738 H 1.958312 -0.449718 -2.400819 Methanol-30water-NPT-pos-1_07809 FINAL SINGLE POINT ENERGY -115.604972943889 Magnitude (Debye) : 1.63918 O 2.389320 1.560602 -2.470282 H 1.639274 1.982354 -2.062613 C 2.659425 0.276932 -1.966345 H 3.652121 0.005041 -2.180384 H 2.344509 0.272739 -0.915295 H 1.970907 -0.460681 -2.381132 Methanol-30water-NPT-pos-1_07810 FINAL SINGLE POINT ENERGY -115.605356881757 Magnitude (Debye) : 1.63723 O 2.385390 1.562410 -2.473024 H 1.648899 2.001397 -2.064194 C 2.656591 0.283595 -1.964993 H 3.653327 0.007481 -2.163861 H 2.357838 0.263283 -0.921852 H 1.983680 -0.474023 -2.366355 Methanol-30water-NPT-pos-1_07811 FINAL SINGLE POINT ENERGY -115.606303126373 Magnitude (Debye) : 1.63960 O 2.382188 1.564514 -2.476366 H 1.649887 2.020990 -2.061637 C 2.651973 0.289814 -1.962990 H 3.664697 0.007798 -2.147164 H 2.377595 0.253612 -0.921809 H 1.995797 -0.489122 -2.357543 Methanol-30water-NPT-pos-1_07812 FINAL SINGLE POINT ENERGY -115.606931824074 Magnitude (Debye) : 1.64343 O 2.379519 1.566962 -2.480191 H 1.645018 2.039207 -2.056321 C 2.646124 0.295332 -1.960540 H 3.681642 0.007764 -2.130379 H 2.401893 0.244844 -0.912894 H 2.007096 -0.504599 -2.354827 Methanol-30water-NPT-pos-1_07813 FINAL SINGLE POINT ENERGY -115.606816848006 Magnitude (Debye) : 1.64563 O 2.377092 1.569841 -2.484292 H 1.638718 2.053082 -2.050682 C 2.639681 0.299870 -1.957746 H 3.697926 0.009507 -2.113551 H 2.429091 0.237953 -0.895451 H 2.017882 -0.518512 -2.357479 Methanol-30water-NPT-pos-1_07814 FINAL SINGLE POINT ENERGY -115.606375544152 Magnitude (Debye) : 1.64400 O 2.374658 1.573194 -2.488465 H 1.634794 2.060156 -2.046942 C 2.633194 0.303213 -1.954542 H 3.708218 0.014735 -2.097047 H 2.457781 0.233792 -0.872614 H 2.028551 -0.528813 -2.364161 Methanol-30water-NPT-pos-1_07815 FINAL SINGLE POINT ENERGY -115.606254204471 Magnitude (Debye) : 1.63915 O 2.372090 1.576975 -2.492559 H 1.635126 2.059449 -2.046300 C 2.627071 0.305262 -1.950742 H 3.709421 0.024342 -2.081623 H 2.486499 0.233052 -0.849122 H 2.039230 -0.533878 -2.373279 Methanol-30water-NPT-pos-1_07816 FINAL SINGLE POINT ENERGY -115.606612167826 Magnitude (Debye) : 1.63571 O 2.369392 1.581038 -2.496494 H 1.639239 2.051785 -2.048614 C 2.621573 0.306066 -1.946143 H 3.701064 0.038309 -2.068330 H 2.513521 0.236172 -0.829641 H 2.049562 -0.532921 -2.383316 Methanol-30water-NPT-pos-1_07817 FINAL SINGLE POINT ENERGY -115.607033720123 Magnitude (Debye) : 1.64075 O 2.366693 1.585149 -2.500266 H 1.644410 2.039631 -2.052414 C 2.616808 0.305831 -1.940608 H 3.685287 0.055742 -2.058369 H 2.536899 0.243260 -0.817480 H 2.058657 -0.526205 -2.393078 Methanol-30water-NPT-pos-1_07818 FINAL SINGLE POINT ENERGY -115.607081046808 Magnitude (Debye) : 1.65979 O 2.364203 1.589038 -2.503920 H 1.646478 2.026422 -2.055360 C 2.612731 0.304902 -1.934115 H 3.666534 0.075015 -2.052953 H 2.554679 0.254084 -0.813936 H 2.065202 -0.515008 -2.401824 Methanol-30water-NPT-pos-1_07819 FINAL SINGLE POINT ENERGY -115.606886323637 Magnitude (Debye) : 1.69297 O 2.362105 1.592475 -2.507496 H 1.641670 2.015235 -2.055359 C 2.609176 0.303714 -1.926790 H 3.650616 0.094079 -2.053126 H 2.565177 0.268111 -0.818096 H 2.067715 -0.501327 -2.409239 Methanol-30water-NPT-pos-1_07820 FINAL SINGLE POINT ENERGY -115.606833179062 Magnitude (Debye) : 1.73478 O 2.360424 1.595363 -2.510945 H 1.628895 2.007350 -2.051984 C 2.605962 0.302712 -1.918934 H 3.642768 0.110954 -2.059505 H 2.567230 0.284602 -0.826962 H 2.064933 -0.487334 -2.415239 Methanol-30water-NPT-pos-1_07821 FINAL SINGLE POINT ENERGY -115.606822778491 Magnitude (Debye) : 1.77689 O 2.358975 1.597747 -2.514103 H 1.610614 2.001871 -2.047004 C 2.603050 0.302250 -1.911034 H 3.645139 0.124256 -2.071923 H 2.560390 0.302728 -0.835998 H 2.056231 -0.474739 -2.419655 Methanol-30water-NPT-pos-1_07822 FINAL SINGLE POINT ENERGY -115.606611170006 Magnitude (Debye) : 1.81147 O 2.357464 1.599748 -2.516750 H 1.591369 1.996781 -2.043412 C 2.600615 0.302538 -1.903710 H 3.655513 0.133385 -2.089142 H 2.544981 0.321696 -0.840369 H 2.041907 -0.464323 -2.421959 Methanol-30water-NPT-pos-1_07823 FINAL SINGLE POINT ENERGY -115.606373635743 Magnitude (Debye) : 1.83315 O 2.355624 1.601478 -2.518706 H 1.575491 1.990301 -2.043943 C 2.598956 0.303648 -1.897546 H 3.668497 0.138319 -2.108944 H 2.522037 0.340801 -0.836899 H 2.023151 -0.455883 -2.421218 Methanol-30water-NPT-pos-1_07824 FINAL SINGLE POINT ENERGY -115.606447165269 Magnitude (Debye) : 1.83983 O 2.353313 1.602990 -2.519879 H 1.565520 1.981677 -2.050107 C 2.598307 0.305564 -1.892887 H 3.678082 0.139284 -2.128627 H 2.493216 0.359375 -0.825802 H 2.001723 -0.448555 -2.416303 Methanol-30water-NPT-pos-1_07825 FINAL SINGLE POINT ENERGY -115.606821850398 Magnitude (Debye) : 1.83294 O 2.350545 1.604264 -2.520286 H 1.561558 1.971378 -2.061854 C 2.598704 0.308241 -1.889736 H 3.679718 0.136539 -2.145623 H 2.460724 0.376695 -0.810721 H 1.979514 -0.441306 -2.406254 Methanol-30water-NPT-pos-1_07826 FINAL SINGLE POINT ENERGY -115.607171579669 Magnitude (Debye) : 1.81738 O 2.347487 1.605223 -2.520039 H 1.561204 1.960971 -2.077639 C 2.599937 0.311639 -1.887839 H 3.671347 0.130286 -2.157981 H 2.427178 0.392017 -0.796951 H 1.958153 -0.433337 -2.390608 Methanol-30water-NPT-pos-1_07827 FINAL SINGLE POINT ENERGY -115.607284298041 Magnitude (Debye) : 1.80012 O 2.344432 1.605755 -2.519323 H 1.560146 1.952713 -2.094871 C 2.601577 0.315734 -1.886823 H 3.653718 0.120607 -2.164639 H 2.395320 0.404716 -0.789265 H 1.938754 -0.424339 -2.369593 Methanol-30water-NPT-pos-1_07828 FINAL SINGLE POINT ENERGY -115.607210850703 Magnitude (Debye) : 1.78736 O 2.341700 1.605770 -2.518342 H 1.553834 1.948713 -2.110922 C 2.603028 0.320534 -1.886308 H 3.630297 0.107406 -2.165548 H 2.367683 0.414434 -0.790510 H 1.921783 -0.414577 -2.344166 Methanol-30water-NPT-pos-1_07829 FINAL SINGLE POINT ENERGY -115.607039851218 Magnitude (Debye) : 1.78181 O 2.339485 1.605267 -2.517234 H 1.540029 1.949820 -2.124467 C 2.603613 0.326065 -1.885972 H 3.606636 0.090384 -2.161596 H 2.346291 0.421177 -0.801017 H 1.907062 -0.404833 -2.315910 Methanol-30water-NPT-pos-1_07830 FINAL SINGLE POINT ENERGY -115.606653044773 Magnitude (Debye) : 1.78179 O 2.337753 1.604374 -2.516037 H 1.520438 1.954990 -2.136110 C 2.602714 0.332353 -1.885616 H 3.588756 0.069202 -2.154213 H 2.332418 0.425356 -0.818490 H 1.893928 -0.396222 -2.286837 Methanol-30water-NPT-pos-1_07831 FINAL SINGLE POINT ENERGY -115.606020614836 Magnitude (Debye) : 1.78258 O 2.336299 1.603314 -2.514733 H 1.499745 1.961821 -2.147658 C 2.599989 0.339357 -1.885240 H 3.580530 0.043999 -2.144662 H 2.326451 0.427764 -0.838201 H 1.881543 -0.389882 -2.259098 Methanol-30water-NPT-pos-1_07832 FINAL SINGLE POINT ENERGY -115.605312078338 Magnitude (Debye) : 1.77855 O 2.334898 1.602331 -2.513326 H 1.483058 1.967735 -2.160822 C 2.595515 0.346885 -1.885065 H 3.581564 0.016059 -2.133461 H 2.327926 0.429469 -0.853764 H 1.869291 -0.386587 -2.234639 Methanol-30water-NPT-pos-1_07833 FINAL SINGLE POINT ENERGY -115.604970737706 Magnitude (Debye) : 1.76499 O 2.333418 1.601623 -2.511874 H 1.473821 1.970923 -2.176401 C 2.589703 0.354575 -1.885403 H 3.587545 -0.012039 -2.120496 H 2.335905 0.431570 -0.858938 H 1.857084 -0.386403 -2.214870 Methanol-30water-NPT-pos-1_07834 FINAL SINGLE POINT ENERGY -115.605411768954 Magnitude (Debye) : 1.73929 O 2.331865 1.601307 -2.510488 H 1.472834 1.970788 -2.194089 C 2.583031 0.361963 -1.886404 H 3.592701 -0.037052 -2.105652 H 2.349598 0.434877 -0.850348 H 1.845433 -0.388550 -2.200425 Methanol-30water-NPT-pos-1_07835 FINAL SINGLE POINT ENERGY -115.606314129501 Magnitude (Debye) : 1.70215 O 2.330392 1.601402 -2.509302 H 1.478043 1.968037 -2.212627 C 2.575825 0.368586 -1.887847 H 3.592202 -0.055983 -2.089295 H 2.368711 0.439720 -0.829464 H 1.835212 -0.391572 -2.191144 Methanol-30water-NPT-pos-1_07836 FINAL SINGLE POINT ENERGY -115.606905181586 Magnitude (Debye) : 1.65867 O 2.329273 1.601844 -2.508456 H 1.484980 1.964480 -2.230151 C 2.568231 0.374080 -1.889185 H 3.583416 -0.066736 -2.072387 H 2.393083 0.445993 -0.801940 H 1.827257 -0.393769 -2.186258 Methanol-30water-NPT-pos-1_07837 FINAL SINGLE POINT ENERGY -115.607032335447 Magnitude (Debye) : 1.61776 O 2.328823 1.602530 -2.508069 H 1.488253 1.962388 -2.244782 C 2.560278 0.378231 -1.889753 H 3.566291 -0.068477 -2.056385 H 2.422043 0.453351 -0.774933 H 1.821968 -0.393703 -2.184679 Methanol-30water-NPT-pos-1_07838 FINAL SINGLE POINT ENERGY -115.607020773534 Magnitude (Debye) : 1.58898 O 2.329246 1.603392 -2.508200 H 1.484176 1.963359 -2.255422 C 2.551929 0.381023 -1.888973 H 3.543338 -0.061785 -2.043084 H 2.454113 0.461387 -0.754580 H 1.819053 -0.390614 -2.185274 Methanol-30water-NPT-pos-1_07839 FINAL SINGLE POINT ENERGY -115.606926548226 Magnitude (Debye) : 1.57840 O 2.330495 1.604462 -2.508826 H 1.473067 1.967335 -2.262280 C 2.543107 0.382638 -1.886455 H 3.519301 -0.048621 -2.034448 H 2.487148 0.469729 -0.744684 H 1.817486 -0.384618 -2.187066 Methanol-30water-NPT-pos-1_07840 FINAL SINGLE POINT ENERGY -115.606633347664 Magnitude (Debye) : 1.58670 O 2.332283 1.605868 -2.509862 H 1.459027 1.972729 -2.266603 C 2.533737 0.383414 -1.882044 H 3.500149 -0.031909 -2.032401 H 2.518681 0.478107 -0.746324 H 1.815686 -0.376665 -2.189329 Methanol-30water-NPT-pos-1_07841 FINAL SINGLE POINT ENERGY -115.606561566661 Magnitude (Debye) : 1.60986 O 2.334241 1.607766 -2.511219 H 1.447457 1.977511 -2.269889 C 2.523856 0.383739 -1.875838 H 3.490968 -0.014590 -2.038498 H 2.546327 0.486382 -0.757866 H 1.811917 -0.368226 -2.191588 Methanol-30water-NPT-pos-1_07842 FINAL SINGLE POINT ENERGY -115.607016319389 Magnitude (Debye) : 1.64103 O 2.336067 1.610265 -2.512828 H 1.442573 1.980249 -2.273234 C 2.513748 0.383904 -1.868218 H 3.493307 0.001517 -2.053436 H 2.568180 0.494576 -0.775171 H 1.804823 -0.360776 -2.193513 Methanol-30water-NPT-pos-1_07843 FINAL SINGLE POINT ENERGY -115.607489714820 Magnitude (Debye) : 1.67259 O 2.337593 1.613389 -2.514644 H 1.446079 1.980606 -2.277063 C 2.503948 0.384022 -1.859844 H 3.504000 0.016133 -2.076615 H 2.583148 0.502863 -0.792132 H 1.793918 -0.355225 -2.194733 Methanol-30water-NPT-pos-1_07844 FINAL SINGLE POINT ENERGY -115.607429378098 Magnitude (Debye) : 1.69813 O 2.338808 1.617058 -2.516637 H 1.456777 1.979447 -2.281109 C 2.495076 0.384065 -1.851558 H 3.516726 0.029848 -2.106062 H 2.591083 0.511487 -0.802026 H 1.779776 -0.351571 -2.194683 Methanol-30water-NPT-pos-1_07845 FINAL SINGLE POINT ENERGY -115.607061365699 Magnitude (Debye) : 1.71427 O 2.339846 1.621106 -2.518787 H 1.470856 1.978689 -2.284509 C 2.487638 0.383962 -1.844155 H 3.524803 0.043177 -2.138832 H 2.592544 0.520548 -0.799969 H 1.763799 -0.348965 -2.192585 Methanol-30water-NPT-pos-1_07846 FINAL SINGLE POINT ENERGY -115.606836724939 Magnitude (Debye) : 1.72145 O 2.340927 1.625318 -2.521077 H 1.483046 1.980804 -2.286051 C 2.481942 0.383704 -1.838109 H 3.523256 0.056053 -2.171619 H 2.588300 0.529711 -0.785429 H 1.747710 -0.346122 -2.187597 Methanol-30water-NPT-pos-1_07847 FINAL SINGLE POINT ENERGY -115.606968950727 Magnitude (Debye) : 1.72331 O 2.342233 1.629499 -2.523476 H 1.488904 1.987859 -2.284694 C 2.478103 0.383399 -1.833481 H 3.509735 0.067743 -2.201362 H 2.579017 0.538122 -0.762624 H 1.733014 -0.341826 -2.179043 Methanol-30water-NPT-pos-1_07848 FINAL SINGLE POINT ENERGY -115.607172774839 Magnitude (Debye) : 1.72491 O 2.343753 1.633554 -2.525906 H 1.487351 2.000408 -2.280196 C 2.476038 0.383263 -1.830034 H 3.484770 0.076944 -2.225744 H 2.565373 0.544692 -0.738326 H 1.720616 -0.335308 -2.166622 Methanol-30water-NPT-pos-1_07849 FINAL SINGLE POINT ENERGY -115.606886906254 Magnitude (Debye) : 1.73085 O 2.345256 1.637511 -2.528249 H 1.481320 2.017145 -2.273328 C 2.475466 0.383589 -1.827416 H 3.451756 0.081887 -2.243612 H 2.548312 0.548508 -0.719074 H 1.710632 -0.326425 -2.150511 Methanol-30water-NPT-pos-1_07850 FINAL SINGLE POINT ENERGY -115.605966482430 Magnitude (Debye) : 1.74364 O 2.346412 1.641486 -2.530375 H 1.475853 2.035638 -2.265413 C 2.475917 0.384708 -1.825279 H 3.416640 0.080478 -2.255259 H 2.529140 0.549123 -0.709409 H 1.702397 -0.315637 -2.131374 Methanol-30water-NPT-pos-1_07851 FINAL SINGLE POINT ENERGY -115.605139040693 Magnitude (Debye) : 1.76271 O 2.346955 1.645602 -2.532188 H 1.475547 2.053405 -2.257648 C 2.476800 0.386938 -1.823336 H 3.386775 0.070586 -2.262297 H 2.509451 0.546674 -0.711164 H 1.694663 -0.303817 -2.110263 Methanol-30water-NPT-pos-1_07852 FINAL SINGLE POINT ENERGY -115.605437784840 Magnitude (Debye) : 1.78448 O 2.346767 1.649932 -2.533636 H 1.482956 2.068674 -2.250660 C 2.477567 0.390501 -1.821462 H 3.368427 0.050726 -2.266715 H 2.490968 0.541897 -0.723259 H 1.686013 -0.291947 -2.088476 Methanol-30water-NPT-pos-1_07853 FINAL SINGLE POINT ENERGY -115.606775498923 Magnitude (Debye) : 1.80406 O 2.345904 1.654459 -2.534709 H 1.498045 2.080772 -2.244328 C 2.477929 0.395421 -1.819826 H 3.363662 0.021106 -2.269341 H 2.475369 0.536061 -0.741729 H 1.675407 -0.280750 -2.067375 Methanol-30water-NPT-pos-1_07854 FINAL SINGLE POINT ENERGY -115.607749532659 Magnitude (Debye) : 1.81727 O 2.344587 1.659068 -2.535443 H 1.518257 2.090288 -2.237737 C 2.477934 0.401458 -1.818933 H 3.369237 -0.015713 -2.269068 H 2.464100 0.530790 -0.760255 H 1.662649 -0.270406 -2.048215 Methanol-30water-NPT-pos-1_07855 FINAL SINGLE POINT ENERGY -115.607605970110 Magnitude (Debye) : 1.82188 O 2.343162 1.663572 -2.535917 H 1.539135 2.098942 -2.229300 C 2.477824 0.408166 -1.819433 H 3.378721 -0.055353 -2.263758 H 2.458234 0.527719 -0.771839 H 1.648513 -0.260484 -2.031999 Methanol-30water-NPT-pos-1_07856 FINAL SINGLE POINT ENERGY -115.607211663608 Magnitude (Debye) : 1.81771 O 2.342002 1.667761 -2.536232 H 1.555822 2.108900 -2.217197 C 2.477818 0.415054 -1.821765 H 3.385650 -0.092940 -2.251722 H 2.458426 0.528036 -0.771845 H 1.634481 -0.250124 -2.019377 Methanol-30water-NPT-pos-1_07857 FINAL SINGLE POINT ENERGY -115.607420095650 Magnitude (Debye) : 1.80616 O 2.341363 1.671501 -2.536469 H 1.565401 2.121479 -2.200229 C 2.478008 0.421723 -1.825874 H 3.385501 -0.124262 -2.232561 H 2.464937 0.532166 -0.760658 H 1.622220 -0.238390 -2.010602 Methanol-30water-NPT-pos-1_07858 FINAL SINGLE POINT ENERGY -115.607830064077 Magnitude (Debye) : 1.78967 O 2.341271 1.674810 -2.536642 H 1.568599 2.136022 -2.178640 C 2.478367 0.427940 -1.831224 H 3.376363 -0.146440 -2.207304 H 2.477586 0.539845 -0.743419 H 1.613034 -0.224626 -2.005559 Methanol-30water-NPT-pos-1_07859 FINAL SINGLE POINT ENERGY -115.607636364274 Magnitude (Debye) : 1.77187 O 2.341567 1.677852 -2.536701 H 1.569186 2.150063 -2.154144 C 2.478782 0.433657 -1.837047 H 3.359048 -0.158317 -2.178236 H 2.495656 0.550442 -0.727147 H 1.607453 -0.208721 -2.003858 Methanol-30water-NPT-pos-1_07860 FINAL SINGLE POINT ENERGY -115.606661850995 Magnitude (Debye) : 1.75744 O 2.342036 1.680860 -2.536573 H 1.571702 2.160627 -2.129102 C 2.479076 0.439010 -1.842573 H 3.336998 -0.160707 -2.148634 H 2.517882 0.563257 -0.717879 H 1.605025 -0.191212 -2.004935 Methanol-30water-NPT-pos-1_07861 FINAL SINGLE POINT ENERGY -115.605394020065 Magnitude (Debye) : 1.75099 O 2.342514 1.684038 -2.536207 H 1.579471 2.165539 -2.105592 C 2.479003 0.444292 -1.847172 H 3.315890 -0.156408 -2.122393 H 2.542580 0.577683 -0.719220 H 1.604408 -0.173209 -2.008142 Methanol-30water-NPT-pos-1_07862 FINAL SINGLE POINT ENERGY -115.604728814471 Magnitude (Debye) : 1.75536 O 2.342941 1.687518 -2.535594 H 1.593688 2.164143 -2.084829 C 2.478294 0.449866 -1.850418 H 3.302350 -0.149507 -2.103398 H 2.567878 0.593289 -0.731934 H 1.603777 -0.156146 -2.012803 Methanol-30water-NPT-pos-1_07863 FINAL SINGLE POINT ENERGY -115.605291236919 Magnitude (Debye) : 1.77003 O 2.343369 1.691341 -2.534787 H 1.613240 2.157527 -2.066870 C 2.476801 0.455995 -1.852172 H 3.301340 -0.143557 -2.094635 H 2.592013 0.609844 -0.753975 H 1.601510 -0.141400 -2.018240 Methanol-30water-NPT-pos-1_07864 FINAL SINGLE POINT ENERGY -115.606361919512 Magnitude (Debye) : 1.79095 O 2.343954 1.695459 -2.533910 H 1.634981 2.148370 -2.050548 C 2.474655 0.462647 -1.852642 H 3.313345 -0.139453 -2.097402 H 2.613653 0.627310 -0.780742 H 1.596896 -0.129900 -2.023766 Methanol-30water-NPT-pos-1_07865 FINAL SINGLE POINT ENERGY -115.606650496134 Magnitude (Debye) : 1.81201 O 2.344898 1.699774 -2.533140 H 1.654644 2.140284 -2.033814 C 2.472266 0.469464 -1.852353 H 3.333945 -0.135046 -2.111161 H 2.632157 0.645766 -0.805810 H 1.590479 -0.121881 -2.028667 Methanol-30water-NPT-pos-1_07866 FINAL SINGLE POINT ENERGY -115.606078728020 Magnitude (Debye) : 1.82781 O 2.346353 1.704201 -2.532648 H 1.668613 2.136551 -2.014820 C 2.470136 0.475946 -1.851983 H 3.356257 -0.126854 -2.134037 H 2.647574 0.665214 -0.822602 H 1.583835 -0.116916 -2.032208 Methanol-30water-NPT-pos-1_07867 FINAL SINGLE POINT ENERGY -115.605563235938 Magnitude (Debye) : 1.83523 O 2.348307 1.708754 -2.532495 H 1.675873 2.138716 -1.993414 C 2.468708 0.481677 -1.852097 H 3.373833 -0.112008 -2.163469 H 2.660248 0.685202 -0.827007 H 1.578912 -0.114188 -2.033697 Methanol-30water-NPT-pos-1_07868 FINAL SINGLE POINT ENERGY -115.605423919796 Magnitude (Debye) : 1.83337 O 2.350558 1.713559 -2.532593 H 1.678506 2.146146 -1.971772 C 2.468332 0.486472 -1.852930 H 3.382298 -0.089223 -2.196727 H 2.670263 0.704484 -0.819440 H 1.577316 -0.112826 -2.032585 Methanol-30water-NPT-pos-1_07869 FINAL SINGLE POINT ENERGY -115.605365864617 Magnitude (Debye) : 1.82347 O 2.352812 1.718804 -2.532745 H 1.680226 2.156906 -1.953444 C 2.469253 0.490404 -1.854373 H 3.379906 -0.058990 -2.231308 H 2.677268 0.721091 -0.804451 H 1.579805 -0.112186 -2.028576 Methanol-30water-NPT-pos-1_07870 FINAL SINGLE POINT ENERGY -115.605298088052 Magnitude (Debye) : 1.80910 O 2.354784 1.724652 -2.532739 H 1.684411 2.169005 -1.941744 C 2.471575 0.493743 -1.856116 H 3.367621 -0.023463 -2.265314 H 2.680810 0.732876 -0.788304 H 1.586118 -0.111976 -2.021681 Methanol-30water-NPT-pos-1_07871 FINAL SINGLE POINT ENERGY -115.605344767348 Magnitude (Debye) : 1.79529 O 2.356277 1.731201 -2.532409 H 1.692882 2.181242 -1.938592 C 2.475210 0.496872 -1.857804 H 3.348959 0.013809 -2.297799 H 2.680759 0.738128 -0.776576 H 1.595101 -0.112245 -2.012227 Methanol-30water-NPT-pos-1_07872 FINAL SINGLE POINT ENERGY -115.605584743927 Magnitude (Debye) : 1.78619 O 2.357208 1.738459 -2.531681 H 1.705489 2.193564 -1.944015 C 2.479874 0.500196 -1.859130 H 3.329389 0.048399 -2.328947 H 2.677543 0.735938 -0.772843 H 1.605084 -0.113228 -2.000810 Methanol-30water-NPT-pos-1_07873 FINAL SINGLE POINT ENERGY -115.606073939879 Magnitude (Debye) : 1.78301 O 2.357621 1.746349 -2.530592 H 1.720156 2.207147 -1.956077 C 2.485171 0.504040 -1.859912 H 3.314817 0.075983 -2.359714 H 2.672203 0.726340 -0.778168 H 1.614401 -0.115117 -1.988233 Methanol-30water-NPT-pos-1_07874 FINAL SINGLE POINT ENERGY -115.606729279184 Magnitude (Debye) : 1.78378 O 2.357675 1.754709 -2.529278 H 1.733378 2.224160 -1.971309 C 2.490751 0.508548 -1.860212 H 3.309185 0.093658 -2.390696 H 2.666347 0.710293 -0.790948 H 1.621904 -0.117823 -1.975449 Methanol-30water-NPT-pos-1_07875 FINAL SINGLE POINT ENERGY -115.607196847259 Magnitude (Debye) : 1.78483 O 2.357581 1.763341 -2.527910 H 1.741474 2.246882 -1.985889 C 2.496445 0.513620 -1.860441 H 3.312621 0.100869 -2.420863 H 2.662029 0.689538 -0.807020 H 1.627253 -0.120842 -1.963519 Methanol-30water-NPT-pos-1_07876 FINAL SINGLE POINT ENERGY -115.607172614970 Magnitude (Debye) : 1.78223 O 2.357484 1.772098 -2.526585 H 1.742541 2.276187 -1.997450 C 2.502261 0.518982 -1.861305 H 3.321815 0.099215 -2.447461 H 2.661483 0.666253 -0.820480 H 1.630878 -0.123283 -1.953541 Methanol-30water-NPT-pos-1_07877 FINAL SINGLE POINT ENERGY -115.606853336962 Magnitude (Debye) : 1.77253 O 2.357391 1.780968 -2.525256 H 1.737765 2.310331 -2.006213 C 2.508272 0.524316 -1.863547 H 3.332135 0.091436 -2.467210 H 2.666653 0.642497 -0.825784 H 1.633662 -0.124054 -1.946535 Methanol-30water-NPT-pos-1_07878 FINAL SINGLE POINT ENERGY -115.606717258287 Magnitude (Debye) : 1.75335 O 2.357195 1.790059 -2.523770 H 1.730728 2.345329 -2.014285 C 2.514538 0.529383 -1.867582 H 3.339610 0.080414 -2.477628 H 2.678603 0.619732 -0.820728 H 1.636528 -0.122104 -1.943277 Methanol-30water-NPT-pos-1_07879 FINAL SINGLE POINT ENERGY -115.606909751877 Magnitude (Debye) : 1.72433 O 2.356784 1.799502 -2.521958 H 1.725379 2.376620 -2.023924 C 2.521069 0.534067 -1.873305 H 3.341945 0.068559 -2.477768 H 2.697149 0.598790 -0.808024 H 1.640100 -0.116660 -1.944176 Methanol-30water-NPT-pos-1_07880 FINAL SINGLE POINT ENERGY -115.607258097242 Magnitude (Debye) : 1.68835 O 2.356115 1.809361 -2.519711 H 1.724342 2.400661 -2.036246 C 2.527810 0.538356 -1.880183 H 3.338827 0.057478 -2.468415 H 2.720968 0.580240 -0.793805 H 1.644484 -0.107391 -1.949219 Methanol-30water-NPT-pos-1_07881 FINAL SINGLE POINT ENERGY -115.607508755667 Magnitude (Debye) : 1.65183 O 2.355266 1.819582 -2.517009 H 1.728112 2.415852 -2.050740 C 2.534618 0.542327 -1.887506 H 3.331898 0.047779 -2.452022 H 2.748051 0.564680 -0.784618 H 1.649201 -0.094494 -1.958018 Methanol-30water-NPT-pos-1_07882 FINAL SINGLE POINT ENERGY -115.607301470058 Magnitude (Debye) : 1.62299 O 2.354441 1.829981 -2.513936 H 1.734853 2.422924 -2.065317 C 2.541269 0.546141 -1.894595 H 3.324438 0.039036 -2.432400 H 2.776184 0.552776 -0.785206 H 1.653281 -0.078666 -1.969912 Methanol-30water-NPT-pos-1_07883 FINAL SINGLE POINT ENERGY -115.606617305652 Magnitude (Debye) : 1.60880 O 2.353965 1.840266 -2.510671 H 1.740717 2.424760 -2.076699 C 2.547491 0.550022 -1.900944 H 3.320494 0.030089 -2.414020 H 2.803325 0.545183 -0.797593 H 1.655548 -0.060947 -1.984088 Methanol-30water-NPT-pos-1_07884 FINAL SINGLE POINT ENERGY -115.606042086003 Magnitude (Debye) : 1.61200 O 2.354205 1.850117 -2.507434 H 1.741088 2.425205 -2.081368 C 2.553054 0.554176 -1.906324 H 3.323310 0.019902 -2.400867 H 2.827902 0.542439 -0.820892 H 1.655040 -0.042473 -1.999680 Methanol-30water-NPT-pos-1_07885 FINAL SINGLE POINT ENERGY -115.606017059215 Magnitude (Debye) : 1.63027 O 2.355432 1.859330 -2.504396 H 1.732929 2.426743 -2.077171 C 2.557864 0.558693 -1.910877 H 3.333618 0.008680 -2.395294 H 2.849070 0.544868 -0.851398 H 1.651457 -0.024212 -2.015838 Methanol-30water-NPT-pos-1_07886 FINAL SINGLE POINT ENERGY -115.605816212878 Magnitude (Debye) : 1.65765 O 2.357690 1.867948 -2.501586 H 1.716885 2.428542 -2.064636 C 2.561977 0.563499 -1.915111 H 3.349121 -0.001668 -2.397632 H 2.866889 0.552485 -0.883019 H 1.645399 -0.006803 -2.031736 Methanol-30water-NPT-pos-1_07887 FINAL SINGLE POINT ENERGY -115.604854641615 Magnitude (Debye) : 1.68695 O 2.360801 1.876214 -2.498904 H 1.696944 2.427025 -2.046667 C 2.565517 0.568410 -1.919751 H 3.365628 -0.008208 -2.406756 H 2.882195 0.564956 -0.908532 H 1.638247 0.009455 -2.046554 Methanol-30water-NPT-pos-1_07888 FINAL SINGLE POINT ENERGY -115.604096021501 Magnitude (Debye) : 1.71196 O 2.364502 1.884408 -2.496193 H 1.678063 2.418286 -2.026952 C 2.568609 0.573239 -1.925446 H 3.378829 -0.008153 -2.420934 H 2.895940 0.581627 -0.922109 H 1.631728 0.024468 -2.059479 Methanol-30water-NPT-pos-1_07889 FINAL SINGLE POINT ENERGY -115.604657438020 Magnitude (Debye) : 1.72960 O 2.368561 1.892715 -2.493304 H 1.663973 2.400024 -2.008526 C 2.571384 0.577872 -1.932478 H 3.385589 0.000280 -2.438437 H 2.908201 0.601545 -0.922201 H 1.627372 0.038176 -2.069754 Methanol-30water-NPT-pos-1_07890 FINAL SINGLE POINT ENERGY -115.606311766681 Magnitude (Debye) : 1.74103 O 2.372835 1.901177 -2.490134 H 1.656140 2.372212 -1.993070 C 2.573994 0.582319 -1.940651 H 3.384556 0.017487 -2.457894 H 2.917750 0.623436 -0.912358 H 1.626086 0.050410 -2.076776 Methanol-30water-NPT-pos-1_07891 FINAL SINGLE POINT ENERGY -115.607932947115 Magnitude (Debye) : 1.75118 O 2.377290 1.909710 -2.486650 H 1.653574 2.336965 -1.980732 C 2.576576 0.586727 -1.949451 H 3.376358 0.042393 -2.478556 H 2.922706 0.645718 -0.899117 H 1.627949 0.060841 -2.080206 Methanol-30water-NPT-pos-1_07892 FINAL SINGLE POINT ENERGY -115.608585855096 Magnitude (Debye) : 1.76620 O 2.381994 1.918149 -2.482894 H 1.653190 2.297947 -1.970283 C 2.579184 0.591358 -1.958272 H 3.363529 0.072553 -2.500492 H 2.921560 0.666667 -0.889034 H 1.632263 0.069008 -2.080050 Methanol-30water-NPT-pos-1_07893 FINAL SINGLE POINT ENERGY -115.608242967252 Magnitude (Debye) : 1.79003 O 2.387054 1.926326 -2.478968 H 1.650895 2.259337 -1.959774 C 2.581768 0.596533 -1.966589 H 3.350022 0.104532 -2.524565 H 2.913824 0.684663 -0.886792 H 1.637829 0.074433 -2.076669 Methanol-30water-NPT-pos-1_07894 FINAL SINGLE POINT ENERGY -115.607565822116 Magnitude (Debye) : 1.82217 O 2.392515 1.934147 -2.474957 H 1.643562 2.224587 -1.947843 C 2.584214 0.602532 -1.974051 H 3.340043 0.134731 -2.551907 H 2.900204 0.698382 -0.894468 H 1.643378 0.076787 -2.070760 Methanol-30water-NPT-pos-1_07895 FINAL SINGLE POINT ENERGY -115.606817703994 Magnitude (Debye) : 1.85787 O 2.398245 1.941638 -2.470858 H 1.630903 2.195682 -1.934985 C 2.586449 0.609485 -1.980595 H 3.336338 0.160500 -2.582850 H 2.882541 0.706944 -0.911343 H 1.648029 0.076068 -2.063307 Methanol-30water-NPT-pos-1_07896 FINAL SINGLE POINT ENERGY -115.605471696266 Magnitude (Debye) : 1.88996 O 2.403941 1.948918 -2.466571 H 1.615605 2.173407 -1.923583 C 2.588504 0.617293 -1.986517 H 3.338933 0.180889 -2.615927 H 2.863619 0.709976 -0.933926 H 1.651583 0.072717 -2.055535 Methanol-30water-NPT-pos-1_07897 FINAL SINGLE POINT ENERGY -115.603260782019 Magnitude (Debye) : 1.91128 O 2.409236 1.956129 -2.461963 H 1.601601 2.158076 -1.916636 C 2.590495 0.625661 -1.992430 H 3.345402 0.196470 -2.647931 H 2.846795 0.707596 -0.956400 H 1.654518 0.067623 -2.048816 Methanol-30water-NPT-pos-1_07898 FINAL SINGLE POINT ENERGY -115.601201421197 Magnitude (Debye) : 1.91677 O 2.413822 1.963393 -2.456932 H 1.592137 2.150001 -1.916389 C 2.592535 0.634198 -1.999053 H 3.352362 0.208508 -2.675049 H 2.835356 0.700249 -0.972135 H 1.657714 0.062000 -2.044531 Methanol-30water-NPT-pos-1_07899 FINAL SINGLE POINT ENERGY -115.600838339198 Magnitude (Debye) : 1.90462 O 2.417521 1.970784 -2.451441 H 1.588668 2.149582 -1.923636 C 2.594696 0.642532 -2.006875 H 3.356975 0.218212 -2.694154 H 2.831624 0.688429 -0.976590 H 1.662066 0.057168 -2.043884 Methanol-30water-NPT-pos-1_07900 FINAL SINGLE POINT ENERGY -115.602398457703 Magnitude (Debye) : 1.87633 O 2.420317 1.978328 -2.445528 H 1.590516 2.157227 -1.937602 C 2.597027 0.650388 -2.015885 H 3.357791 0.226348 -2.703619 H 2.836245 0.672567 -0.970074 H 1.668164 0.054321 -2.047737 Methanol-30water-NPT-pos-1_07901 FINAL SINGLE POINT ENERGY -115.604628514143 Magnitude (Debye) : 1.83652 O 2.422360 1.986013 -2.439303 H 1.595009 2.173263 -1.956194 C 2.599551 0.657604 -2.025566 H 3.355039 0.233111 -2.703634 H 2.848212 0.653223 -0.957690 H 1.676074 0.054307 -2.056509 Methanol-30water-NPT-pos-1_07902 FINAL SINGLE POINT ENERGY -115.606315800328 Magnitude (Debye) : 1.79200 O 2.423916 1.993800 -2.432923 H 1.598218 2.197820 -1.976591 C 2.602244 0.664128 -2.035137 H 3.350576 0.238118 -2.696182 H 2.865505 0.631328 -0.946512 H 1.685250 0.057469 -2.070182 Methanol-30water-NPT-pos-1_07903 FINAL SINGLE POINT ENERGY -115.607302572515 Magnitude (Debye) : 1.74964 O 2.425278 2.001645 -2.426541 H 1.596599 2.230559 -1.996291 C 2.605011 0.670010 -2.043816 H 3.347491 0.240549 -2.684663 H 2.885787 0.608163 -0.942672 H 1.694575 0.063583 -2.088376 Methanol-30water-NPT-pos-1_07904 FINAL SINGLE POINT ENERGY -115.607992473504 Magnitude (Debye) : 1.71369 O 2.426625 2.009550 -2.420242 H 1.589112 2.270200 -2.014196 C 2.607726 0.675364 -2.051006 H 3.349173 0.239568 -2.673035 H 2.906856 0.585164 -0.949866 H 1.702591 0.071935 -2.110471 Methanol-30water-NPT-pos-1_07905 FINAL SINGLE POINT ENERGY -115.608516836365 Magnitude (Debye) : 1.68480 O 2.427966 2.017590 -2.414030 H 1.578150 2.314175 -2.030877 C 2.610307 0.680298 -2.056420 H 3.357839 0.235053 -2.664532 H 2.926900 0.563695 -0.968962 H 1.707913 0.081554 -2.135728 Methanol-30water-NPT-pos-1_07906 FINAL SINGLE POINT ENERGY -115.608528926420 Magnitude (Debye) : 1.66099 O 2.429199 2.025908 -2.407864 H 1.568252 2.358887 -2.047704 C 2.612773 0.684830 -2.060157 H 3.373250 0.228239 -2.660628 H 2.944681 0.544835 -0.997999 H 1.709744 0.091562 -2.163370 Methanol-30water-NPT-pos-1_07907 FINAL SINGLE POINT ENERGY -115.607621687134 Magnitude (Debye) : 1.63914 O 2.430231 2.034652 -2.401710 H 1.563771 2.400553 -2.065755 C 2.615203 0.688872 -2.062683 H 3.392649 0.221669 -2.661017 H 2.959686 0.529191 -1.032350 H 1.708266 0.101471 -2.192570 Methanol-30water-NPT-pos-1_07908 FINAL SINGLE POINT ENERGY -115.605916667936 Magnitude (Debye) : 1.61621 O 2.431065 2.043919 -2.395558 H 1.567131 2.436130 -2.085242 C 2.617623 0.692293 -2.064718 H 3.411988 0.218404 -2.664473 H 2.972191 0.516757 -1.065257 H 1.704667 0.111284 -2.222392 Methanol-30water-NPT-pos-1_07909 FINAL SINGLE POINT ENERGY -115.604235139500 Magnitude (Debye) : 1.59070 O 2.431836 2.053708 -2.389427 H 1.578052 2.463939 -2.105431 C 2.619947 0.695006 -2.067050 H 3.427460 0.221081 -2.669756 H 2.982990 0.506984 -1.089321 H 1.700766 0.121343 -2.251759 Methanol-30water-NPT-pos-1_07910 FINAL SINGLE POINT ENERGY -115.603472363550 Magnitude (Debye) : 1.56427 O 2.432816 2.063902 -2.383362 H 1.593473 2.483976 -2.124824 C 2.622030 0.697019 -2.070276 H 3.436522 0.231320 -2.676082 H 2.992588 0.499210 -1.099200 H 1.698400 0.132016 -2.279504 Methanol-30water-NPT-pos-1_07911 FINAL SINGLE POINT ENERGY -115.603653976967 Magnitude (Debye) : 1.54210 O 2.434389 2.074276 -2.377423 H 1.608080 2.497816 -2.141497 C 2.623770 0.698432 -2.074577 H 3.438352 0.249504 -2.683224 H 3.000257 0.493268 -1.094215 H 1.698837 0.143405 -2.304510 Methanol-30water-NPT-pos-1_07912 FINAL SINGLE POINT ENERGY -115.604144189412 Magnitude (Debye) : 1.53086 O 2.436949 2.084556 -2.371667 H 1.615939 2.507822 -2.153660 C 2.625156 0.699426 -2.079684 H 3.433930 0.274775 -2.691517 H 3.003943 0.489668 -1.078567 H 1.702401 0.155179 -2.325893 Methanol-30water-NPT-pos-1_07913 FINAL SINGLE POINT ENERGY -115.604534698996 Magnitude (Debye) : 1.53547 O 2.440736 2.094530 -2.366111 H 1.613295 2.515580 -2.160364 C 2.626216 0.700283 -2.085058 H 3.425866 0.305197 -2.701827 H 3.001236 0.489179 -1.058978 H 1.708375 0.166560 -2.343173 Methanol-30water-NPT-pos-1_07914 FINAL SINGLE POINT ENERGY -115.604700040304 Magnitude (Debye) : 1.55719 O 2.445691 2.104143 -2.360719 H 1.600889 2.520614 -2.161905 C 2.626965 0.701369 -2.090123 H 3.417804 0.338149 -2.715335 H 2.990456 0.492306 -1.041988 H 1.715201 0.176477 -2.356358 Methanol-30water-NPT-pos-1_07915 FINAL SINGLE POINT ENERGY -115.604812852209 Magnitude (Debye) : 1.59354 O 2.451491 2.113482 -2.355408 H 1.583478 2.520735 -2.159498 C 2.627403 0.703064 -2.094437 H 3.413253 0.370974 -2.732925 H 2.971187 0.499021 -1.032342 H 1.720971 0.183860 -2.365910 Methanol-30water-NPT-pos-1_07916 FINAL SINGLE POINT ENERGY -115.605322416589 Magnitude (Debye) : 1.63952 O 2.457707 2.122666 -2.350091 H 1.567086 2.513621 -2.154564 C 2.627567 0.705673 -2.097827 H 3.414128 0.401638 -2.754266 H 2.944318 0.508747 -1.032326 H 1.724100 0.188017 -2.372576 Methanol-30water-NPT-pos-1_07917 FINAL SINGLE POINT ENERGY -115.606302763384 Magnitude (Debye) : 1.68927 O 2.463955 2.131757 -2.344689 H 1.556473 2.498113 -2.148193 C 2.627529 0.709366 -2.100454 H 3.419911 0.428996 -2.777237 H 2.911863 0.520421 -1.041519 H 1.723943 0.188972 -2.377184 Methanol-30water-NPT-pos-1_07918 FINAL SINGLE POINT ENERGY -115.607169343279 Magnitude (Debye) : 1.73735 O 2.469977 2.140726 -2.339149 H 1.553856 2.474664 -2.140938 C 2.627353 0.714186 -2.102794 H 3.428155 0.452523 -2.798337 H 2.876660 0.532586 -1.056741 H 1.721040 0.187587 -2.380487 Methanol-30water-NPT-pos-1_07919 FINAL SINGLE POINT ENERGY -115.607332970786 Magnitude (Debye) : 1.77958 O 2.475675 2.149460 -2.333458 H 1.558562 2.445213 -2.132794 C 2.627043 0.720098 -2.105525 H 3.435846 0.471879 -2.813826 H 2.841937 0.543540 -1.072482 H 1.716835 0.185384 -2.383144 Methanol-30water-NPT-pos-1_07920 FINAL SINGLE POINT ENERGY -115.606947816861 Magnitude (Debye) : 1.81405 O 2.481109 2.157801 -2.327653 H 1.567270 2.412721 -2.123256 C 2.626544 0.727027 -2.109314 H 3.440676 0.486632 -2.820839 H 2.810663 0.551643 -1.082469 H 1.713061 0.184143 -2.385783 Methanol-30water-NPT-pos-1_07921 FINAL SINGLE POINT ENERGY -115.606724107633 Magnitude (Debye) : 1.84118 O 2.486445 2.165590 -2.321811 H 1.575058 2.380451 -2.111502 C 2.625798 0.734871 -2.114527 H 3.441771 0.496210 -2.818044 H 2.784842 0.555791 -1.082510 H 1.711128 0.185475 -2.389061 Methanol-30water-NPT-pos-1_07922 FINAL SINGLE POINT ENERGY -115.606852869986 Magnitude (Debye) : 1.86234 O 2.491828 2.172714 -2.316017 H 1.577612 2.351126 -2.096822 C 2.624765 0.743498 -2.121018 H 3.439945 0.499951 -2.805875 H 2.765198 0.555833 -1.072967 H 1.711710 0.190498 -2.393669 Methanol-30water-NPT-pos-1_07923 FINAL SINGLE POINT ENERGY -115.606713056113 Magnitude (Debye) : 1.87814 O 2.497237 2.179140 -2.310327 H 1.573785 2.326396 -2.079187 C 2.623424 0.752762 -2.128163 H 3.437588 0.497195 -2.786401 H 2.751461 0.552552 -1.058488 H 1.714606 0.199674 -2.400318 Methanol-30water-NPT-pos-1_07924 FINAL SINGLE POINT ENERGY -115.605862735309 Magnitude (Debye) : 1.88811 O 2.502447 2.184906 -2.304744 H 1.566367 2.306974 -2.059479 C 2.621761 0.762522 -2.135134 H 3.438041 0.487436 -2.762736 H 2.742844 0.547239 -1.045346 H 1.718806 0.212803 -2.409698 Methanol-30water-NPT-pos-1_07925 FINAL SINGLE POINT ENERGY -115.604824118507 Magnitude (Debye) : 1.89147 O 2.507134 2.190072 -2.299234 H 1.560304 2.293174 -2.039148 C 2.619811 0.772637 -2.141197 H 3.444278 0.470643 -2.737929 H 2.738340 0.541230 -1.038840 H 1.722768 0.229151 -2.422434 Methanol-30water-NPT-pos-1_07926 FINAL SINGLE POINT ENERGY -115.604484061621 Magnitude (Debye) : 1.88815 O 2.511028 2.194698 -2.293753 H 1.560101 2.285288 -2.019591 C 2.617724 0.782909 -2.145909 H 3.457242 0.447743 -2.713753 H 2.736817 0.535605 -1.042001 H 1.724891 0.247713 -2.439000 Methanol-30water-NPT-pos-1_07927 FINAL SINGLE POINT ENERGY -115.604990649839 Magnitude (Debye) : 1.87898 O 2.514009 2.198834 -2.288270 H 1.568082 2.283659 -2.001661 C 2.615781 0.793034 -2.149179 H 3.474993 0.420964 -2.690318 H 2.737065 0.531048 -1.055265 H 1.724115 0.267556 -2.459607 Methanol-30water-NPT-pos-1_07928 FINAL SINGLE POINT ENERGY -115.605615464135 Magnitude (Debye) : 1.86495 O 2.516148 2.202539 -2.282793 H 1.583748 2.288632 -1.985386 C 2.614297 0.802603 -2.151220 H 3.493513 0.393600 -2.666828 H 2.737856 0.527739 -1.076530 H 1.720413 0.288102 -2.484052 Methanol-30water-NPT-pos-1_07929 FINAL SINGLE POINT ENERGY -115.605553489089 Magnitude (Debye) : 1.84652 O 2.517704 2.205885 -2.277384 H 1.603896 2.300509 -1.969887 C 2.613484 0.811182 -2.152462 H 3.508484 0.369255 -2.642709 H 2.738025 0.525286 -1.101403 H 1.714913 0.309192 -2.511647 Methanol-30water-NPT-pos-1_07930 FINAL SINGLE POINT ENERGY -115.604697568461 Magnitude (Debye) : 1.82366 O 2.519068 2.208964 -2.272151 H 1.623582 2.319502 -1.953554 C 2.613375 0.818418 -2.153443 H 3.516801 0.351031 -2.618270 H 2.736517 0.522756 -1.123892 H 1.709547 0.330895 -2.541259 Methanol-30water-NPT-pos-1_07931 FINAL SINGLE POINT ENERGY -115.603921921870 Magnitude (Debye) : 1.79626 O 2.520633 2.211873 -2.267211 H 1.638252 2.345594 -1.934683 C 2.613825 0.824108 -2.154676 H 3.517343 0.340980 -2.594780 H 2.732336 0.518985 -1.137949 H 1.706419 0.353189 -2.571501 Methanol-30water-NPT-pos-1_07932 FINAL SINGLE POINT ENERGY -115.603952587711 Magnitude (Debye) : 1.76446 O 2.522624 2.214727 -2.262627 H 1.646443 2.378169 -1.912529 C 2.614564 0.828217 -2.156454 H 3.511174 0.339833 -2.574221 H 2.724411 0.513204 -1.139813 H 1.707164 0.375693 -2.600989 Methanol-30water-NPT-pos-1_07933 FINAL SINGLE POINT ENERGY -115.604320137749 Magnitude (Debye) : 1.72921 O 2.525022 2.217664 -2.258361 H 1.650917 2.415628 -1.888000 C 2.615254 0.830839 -2.158704 H 3.501392 0.346939 -2.558908 H 2.711584 0.505630 -1.129861 H 1.712500 0.397573 -2.628593 Methanol-30water-NPT-pos-1_07934 FINAL SINGLE POINT ENERGY -115.604270785826 Magnitude (Debye) : 1.69305 O 2.527645 2.220838 -2.254296 H 1.656935 2.455467 -1.863258 C 2.615520 0.832174 -2.161012 H 3.492552 0.360464 -2.551021 H 2.692893 0.497440 -1.112392 H 1.722055 0.417595 -2.653643 Methanol-30water-NPT-pos-1_07935 FINAL SINGLE POINT ENERGY -115.604053711267 Magnitude (Debye) : 1.66011 O 2.530307 2.224381 -2.250293 H 1.669361 2.494854 -1.840651 C 2.615007 0.832489 -2.162816 H 3.489414 0.378031 -2.552028 H 2.667996 0.490169 -1.093592 H 1.734458 0.434300 -2.676031 Methanol-30water-NPT-pos-1_07936 FINAL SINGLE POINT ENERGY -115.604619545063 Magnitude (Debye) : 1.63468 O 2.532915 2.228356 -2.246247 H 1.690714 2.531379 -1.821752 C 2.613491 0.832044 -2.163630 H 3.495000 0.397758 -2.561985 H 2.637386 0.485069 -1.079364 H 1.747718 0.446252 -2.696185 Methanol-30water-NPT-pos-1_07937 FINAL SINGLE POINT ENERGY -115.606141356307 Magnitude (Debye) : 1.61959 O 2.535516 2.232739 -2.242128 H 1.720523 2.563668 -1.806781 C 2.610987 0.831031 -2.163204 H 3.508951 0.419058 -2.579059 H 2.602311 0.482786 -1.073988 H 1.759833 0.452340 -2.714858 Methanol-30water-NPT-pos-1_07938 FINAL SINGLE POINT ENERGY -115.607740746052 Magnitude (Debye) : 1.61532 O 2.538287 2.237406 -2.238008 H 1.755520 2.591738 -1.794376 C 2.607726 0.829566 -2.161607 H 3.527582 0.442464 -2.599744 H 2.564525 0.483266 -1.079471 H 1.769465 0.452075 -2.732757 Methanol-30water-NPT-pos-1_07939 FINAL SINGLE POINT ENERGY -115.608504092035 Magnitude (Debye) : 1.61987 O 2.541499 2.242150 -2.234049 H 1.790558 2.616914 -1.781828 C 2.604015 0.827759 -2.159206 H 3.545669 0.468667 -2.619786 H 2.525954 0.485749 -1.095255 H 1.776387 0.445791 -2.750184 Methanol-30water-NPT-pos-1_07940 FINAL SINGLE POINT ENERGY -115.608227727516 Magnitude (Debye) : 1.62932 O 2.545405 2.246739 -2.230456 H 1.820543 2.641078 -1.766056 C 2.600093 0.825778 -2.156613 H 3.558479 0.497691 -2.635243 H 2.488358 0.488794 -1.118120 H 1.781470 0.434636 -2.766902 Methanol-30water-NPT-pos-1_07941 FINAL SINGLE POINT ENERGY -115.607303841001 Magnitude (Debye) : 1.63925 O 2.550093 2.251006 -2.227370 H 1.843016 2.665240 -1.745248 C 2.596090 0.823874 -2.154583 H 3.563079 0.528591 -2.643236 H 2.453015 0.490408 -1.142548 H 1.786205 0.420348 -2.782305 Methanol-30water-NPT-pos-1_07942 FINAL SINGLE POINT ENERGY -115.606101668393 Magnitude (Debye) : 1.64655 O 2.555405 2.254935 -2.224793 H 1.859441 2.688438 -1.720054 C 2.592031 0.822354 -2.153852 H 3.558911 0.559532 -2.642340 H 2.420590 0.488472 -1.162063 H 1.792063 0.404906 -2.795766 Methanol-30water-NPT-pos-1_07943 FINAL SINGLE POINT ENERGY -115.604990177518 Magnitude (Debye) : 1.65008 O 2.561021 2.258629 -2.222601 H 1.873833 2.708162 -1.693138 C 2.587830 0.821509 -2.154880 H 3.547965 0.588002 -2.632729 H 2.391378 0.481565 -1.171781 H 1.799973 0.390194 -2.806947 Methanol-30water-NPT-pos-1_07944 FINAL SINGLE POINT ENERGY -115.604138955288 Magnitude (Debye) : 1.65002 O 2.566603 2.262215 -2.220630 H 1.890221 2.721797 -1.667621 C 2.583256 0.821537 -2.157632 H 3.534636 0.611118 -2.616071 H 2.365860 0.469815 -1.170904 H 1.810048 0.377737 -2.815963 Methanol-30water-NPT-pos-1_07945 FINAL SINGLE POINT ENERGY -115.603558959685 Magnitude (Debye) : 1.64711 O 2.571899 2.265760 -2.218755 H 1.910950 2.727809 -1.645703 C 2.577953 0.822503 -2.161578 H 3.524892 0.626046 -2.595033 H 2.345002 0.455019 -1.162932 H 1.821566 0.368549 -2.823414 Methanol-30water-NPT-pos-1_07946 FINAL SINGLE POINT ENERGY -115.603605726575 Magnitude (Debye) : 1.64330 O 2.576781 2.269229 -2.216933 H 1.936137 2.726224 -1.627958 C 2.571605 0.824367 -2.165968 H 3.524237 0.630607 -2.572206 H 2.329918 0.439896 -1.153449 H 1.833154 0.363093 -2.830330 Methanol-30water-NPT-pos-1_07947 FINAL SINGLE POINT ENERGY -115.604510825964 Magnitude (Debye) : 1.64277 O 2.581248 2.272483 -2.215227 H 1.963875 2.718588 -1.613133 C 2.564195 0.827023 -2.170151 H 3.534824 0.623905 -2.548840 H 2.321305 0.427134 -1.147615 H 1.843155 0.361340 -2.838019 Methanol-30water-NPT-pos-1_07948 FINAL SINGLE POINT ENERGY -115.605721262433 Magnitude (Debye) : 1.65085 O 2.585406 2.275313 -2.213800 H 1.990925 2.707532 -1.598429 C 2.556134 0.830313 -2.173762 H 3.553843 0.606672 -2.524479 H 2.319076 0.418771 -1.148770 H 1.850099 0.362973 -2.847771 Methanol-30water-NPT-pos-1_07949 FINAL SINGLE POINT ENERGY -115.606644209452 Magnitude (Debye) : 1.67108 O 2.589405 2.277503 -2.212858 H 2.014003 2.695873 -1.580526 C 2.548126 0.834040 -2.176719 H 3.574915 0.581053 -2.497918 H 2.322271 0.415921 -1.157965 H 1.853181 0.367674 -2.860452 Methanol-30water-NPT-pos-1_07950 FINAL SINGLE POINT ENERGY -115.607154937204 Magnitude (Debye) : 1.70246 O 2.593334 2.278925 -2.212542 H 2.031454 2.685363 -1.557377 C 2.540897 0.838002 -2.179163 H 3.591093 0.550009 -2.468457 H 2.329096 0.418662 -1.173914 H 1.852547 0.375379 -2.876135 Methanol-30water-NPT-pos-1_07951 FINAL SINGLE POINT ENERGY -115.607121563693 Magnitude (Debye) : 1.73936 O 2.597161 2.279603 -2.212828 H 2.044259 2.675905 -1.529720 C 2.535005 0.842021 -2.181415 H 3.597169 0.516654 -2.436490 H 2.337065 0.426041 -1.193143 H 1.849250 0.386329 -2.893997 Methanol-30water-NPT-pos-1_07952 FINAL SINGLE POINT ENERGY -115.606471401980 Magnitude (Debye) : 1.77369 O 2.600760 2.279684 -2.213540 H 2.055382 2.666016 -1.500859 C 2.530769 0.845968 -2.183907 H 3.590657 0.483750 -2.403472 H 2.343226 0.436279 -1.210563 H 1.844877 0.400892 -2.912543 Methanol-30water-NPT-pos-1_07953 FINAL SINGLE POINT ENERGY -115.605767392497 Magnitude (Debye) : 1.79819 O 2.604006 2.279363 -2.214440 H 2.068072 2.654044 -1.474924 C 2.528257 0.849766 -2.187058 H 3.571972 0.453344 -2.371590 H 2.344560 0.447364 -1.220884 H 1.841012 0.419261 -2.930057 Methanol-30water-NPT-pos-1_07954 FINAL SINGLE POINT ENERGY -115.605666581555 Magnitude (Debye) : 1.80883 O 2.606838 2.278799 -2.215336 H 2.084506 2.639117 -1.455069 C 2.527286 0.853346 -2.191062 H 3.544217 0.426503 -2.343329 H 2.338533 0.458003 -1.220848 H 1.838745 0.441205 -2.945062 Methanol-30water-NPT-pos-1_07955 FINAL SINGLE POINT ENERGY -115.605971968316 Magnitude (Debye) : 1.80541 O 2.609288 2.278091 -2.216134 H 2.105232 2.621499 -1.442425 C 2.527435 0.856626 -2.195748 H 3.512696 0.403155 -2.321014 H 2.323639 0.468330 -1.211064 H 1.838375 0.465957 -2.956687 Methanol-30water-NPT-pos-1_07956 FINAL SINGLE POINT ENERGY -115.605952595576 Magnitude (Debye) : 1.79143 O 2.611474 2.277264 -2.216867 H 2.129188 2.602552 -1.435722 C 2.528118 0.859530 -2.200610 H 3.483900 0.382180 -2.306347 H 2.299701 0.479681 -1.195829 H 1.839336 0.492254 -2.964882 Methanol-30water-NPT-pos-1_07957 FINAL SINGLE POINT ENERGY -115.605427365847 Magnitude (Debye) : 1.77348 O 2.613591 2.276292 -2.217697 H 2.154112 2.584440 -1.431542 C 2.528746 0.862024 -2.205011 H 3.463702 0.362040 -2.300067 H 2.267801 0.493642 -1.181149 H 1.840389 0.518488 -2.970432 Methanol-30water-NPT-pos-1_07958 FINAL SINGLE POINT ENERGY -115.604992779551 Magnitude (Debye) : 1.75939 O 2.615864 2.275137 -2.218849 H 2.177405 2.569557 -1.425491 C 2.528915 0.864087 -2.208399 H 3.455126 0.341913 -2.301827 H 2.229975 0.511187 -1.172619 H 1.840050 0.542952 -2.974707 Methanol-30water-NPT-pos-1_07959 FINAL SINGLE POINT ENERGY -115.605089027062 Magnitude (Debye) : 1.75519 O 2.618472 2.273801 -2.220491 H 2.197391 2.559676 -1.414373 C 2.528507 0.865647 -2.210444 H 3.457137 0.322614 -2.310346 H 2.188778 0.532303 -1.174134 H 1.837190 0.564141 -2.979162 Methanol-30water-NPT-pos-1_07960 FINAL SINGLE POINT ENERGY -115.605391374222 Magnitude (Debye) : 1.76278 O 2.621490 2.272371 -2.222602 H 2.214248 2.555284 -1.398236 C 2.527617 0.866569 -2.211105 H 3.465505 0.306399 -2.323724 H 2.146814 0.555993 -1.187326 H 1.831580 0.581011 -2.984759 Methanol-30water-NPT-pos-1_07961 FINAL SINGLE POINT ENERGY -115.605253486352 Magnitude (Debye) : 1.77904 O 2.624899 2.271012 -2.224971 H 2.229749 2.555657 -1.380440 C 2.526398 0.866724 -2.210638 H 3.474941 0.295886 -2.339798 H 2.106255 0.580441 -1.211367 H 1.824125 0.593114 -2.991636 Methanol-30water-NPT-pos-1_07962 FINAL SINGLE POINT ENERGY -115.604526282902 Magnitude (Debye) : 1.79701 O 2.628648 2.269912 -2.227315 H 2.246066 2.559550 -1.365668 C 2.524955 0.866061 -2.209552 H 3.480935 0.292997 -2.356437 H 2.068411 0.603254 -1.242993 H 1.816616 0.600552 -2.999229 Methanol-30water-NPT-pos-1_07963 FINAL SINGLE POINT ENERGY -115.603636049184 Magnitude (Debye) : 1.80911 O 2.632706 2.269228 -2.229404 H 2.264704 2.565884 -1.357681 C 2.523332 0.864640 -2.208511 H 3.480737 0.298394 -2.371758 H 2.033460 0.621798 -1.276930 H 1.811147 0.603814 -3.006718 Methanol-30water-NPT-pos-1_07964 FINAL SINGLE POINT ENERGY -115.603172420918 Magnitude (Debye) : 1.81050 O 2.637073 2.269037 -2.231140 H 2.286046 2.574100 -1.358019 C 2.521505 0.862636 -2.208178 H 3.473736 0.311315 -2.384281 H 2.000634 0.633660 -1.307071 H 1.809488 0.603582 -3.013516 Methanol-30water-NPT-pos-1_07965 FINAL SINGLE POINT ENERGY -115.603407111858 Magnitude (Debye) : 1.80033 O 2.641775 2.269326 -2.232568 H 2.309344 2.584275 -1.365645 C 2.519343 0.860312 -2.209011 H 3.461563 0.329605 -2.393028 H 1.969105 0.637215 -1.328507 H 1.812642 0.600588 -3.019570 Methanol-30water-NPT-pos-1_07966 FINAL SINGLE POINT ENERGY -115.603922221382 Magnitude (Debye) : 1.78093 O 2.646853 2.269992 -2.233868 H 2.333000 2.597061 -1.377301 C 2.516543 0.857974 -2.211104 H 3.447943 0.349949 -2.397566 H 1.939239 0.632069 -1.339492 H 1.820652 0.595509 -3.025446 Methanol-30water-NPT-pos-1_07967 FINAL SINGLE POINT ENERGY -115.604250557772 Magnitude (Debye) : 1.75635 O 2.652344 2.270877 -2.235291 H 2.355077 2.613409 -1.388615 C 2.512658 0.855934 -2.214185 H 3.437911 0.368451 -2.397910 H 1.913113 0.619092 -1.341809 H 1.832663 0.588914 -3.032214 Methanol-30water-NPT-pos-1_07968 FINAL SINGLE POINT ENERGY -115.604619340278 Magnitude (Debye) : 1.73118 O 2.658255 2.271820 -2.237051 H 2.374021 2.633965 -1.396005 C 2.507290 0.854436 -2.217789 H 3.435985 0.381737 -2.394198 H 1.893751 0.600044 -1.339341 H 1.847219 0.581256 -3.041203 Methanol-30water-NPT-pos-1_07969 FINAL SINGLE POINT ENERGY -115.605366049768 Magnitude (Debye) : 1.71000 O 2.664530 2.272722 -2.239205 H 2.389254 2.658295 -1.398569 C 2.500353 0.853580 -2.221479 H 3.443758 0.388211 -2.386299 H 1.883831 0.577064 -1.336192 H 1.862735 0.572921 -3.053596 Methanol-30water-NPT-pos-1_07970 FINAL SINGLE POINT ENERGY -115.606091636914 Magnitude (Debye) : 1.69663 O 2.671062 2.273572 -2.241630 H 2.401198 2.684595 -1.398472 C 2.492188 0.853291 -2.224989 H 3.458736 0.388524 -2.373748 H 1.884758 0.552284 -1.335460 H 1.878021 0.564333 -3.069964 Methanol-30water-NPT-pos-1_07971 FINAL SINGLE POINT ENERGY -115.606258427460 Magnitude (Debye) : 1.69252 O 2.677724 2.274423 -2.244103 H 2.410722 2.710235 -1.399477 C 2.483445 0.853376 -2.228255 H 3.475592 0.384838 -2.356180 H 1.896295 0.527554 -1.338713 H 1.892619 0.556069 -3.089872 Methanol-30water-NPT-pos-1_07972 FINAL SINGLE POINT ENERGY -115.605876980691 Magnitude (Debye) : 1.69551 O 2.684404 2.275326 -2.246419 H 2.418530 2.732708 -1.404959 C 2.474864 0.853622 -2.231389 H 3.488604 0.379643 -2.333813 H 1.916562 0.504246 -1.345841 H 1.906780 0.548891 -3.111822 Methanol-30water-NPT-pos-1_07973 FINAL SINGLE POINT ENERGY -115.605285790136 Magnitude (Debye) : 1.70077 O 2.691018 2.276284 -2.248456 H 2.424833 2.750382 -1.416600 C 2.467111 0.853871 -2.234615 H 3.493510 0.374943 -2.307613 H 1.942281 0.483127 -1.355159 H 1.921115 0.543638 -3.133605 Methanol-30water-NPT-pos-1_07974 FINAL SINGLE POINT ENERGY -115.604692811096 Magnitude (Debye) : 1.70350 O 2.697509 2.277223 -2.250208 H 2.429275 2.762848 -1.433967 C 2.460703 0.854057 -2.238193 H 3.488349 0.371923 -2.279177 H 1.969274 0.464378 -1.363852 H 1.936140 0.541021 -3.152929 Methanol-30water-NPT-pos-1_07975 FINAL SINGLE POINT ENERGY -115.604084830673 Magnitude (Debye) : 1.70118 O 2.703850 2.278002 -2.251782 H 2.430992 2.770941 -1.454688 C 2.455961 0.854209 -2.242311 H 3.473682 0.370859 -2.250486 H 1.993247 0.447900 -1.368960 H 1.951927 0.541428 -3.168049 Methanol-30water-NPT-pos-1_07976 FINAL SINGLE POINT ENERGY -115.603298642609 Magnitude (Debye) : 1.69406 O 2.710051 2.278442 -2.253365 H 2.428786 2.776419 -1.475174 C 2.452980 0.854423 -2.246979 H 3.452484 0.371120 -2.223599 H 2.010678 0.433891 -1.368720 H 1.967946 0.544791 -3.178241 Methanol-30water-NPT-pos-1_07977 FINAL SINGLE POINT ENERGY -115.602261480699 Magnitude (Debye) : 1.68410 O 2.716145 2.278382 -2.255158 H 2.421495 2.781224 -1.491933 C 2.451626 0.854814 -2.251965 H 3.429672 0.371264 -2.200328 H 2.019411 0.423329 -1.363557 H 1.983077 0.550564 -3.183997 Methanol-30water-NPT-pos-1_07978 FINAL SINGLE POINT ENERGY -115.601181151856 Magnitude (Debye) : 1.67405 O 2.722167 2.277748 -2.257271 H 2.408546 2.786422 -1.503201 C 2.451613 0.855496 -2.256840 H 3.411022 0.369369 -2.181960 H 2.018728 0.417917 -1.355962 H 1.995808 0.557813 -3.186904 Methanol-30water-NPT-pos-1_07979 FINAL SINGLE POINT ENERGY -115.600572964523 Magnitude (Debye) : 1.66724 O 2.728115 2.276594 -2.259658 H 2.390410 2.791497 -1.509863 C 2.452644 0.856548 -2.261116 H 3.401336 0.363748 -2.169154 H 2.009048 0.419523 -1.349431 H 2.004603 0.565433 -3.189123 Methanol-30water-NPT-pos-1_07980 FINAL SINGLE POINT ENERGY -115.600884997195 Magnitude (Debye) : 1.66691 O 2.733953 2.275067 -2.262148 H 2.368554 2.794651 -1.514863 C 2.454554 0.857971 -2.264388 H 3.402482 0.353839 -2.162098 H 1.991576 0.429530 -1.347261 H 2.008401 0.572451 -3.192533 Methanol-30water-NPT-pos-1_07981 FINAL SINGLE POINT ENERGY -115.602129703160 Magnitude (Debye) : 1.67473 O 2.739623 2.273339 -2.264531 H 2.344907 2.793841 -1.521624 C 2.457353 0.859656 -2.266448 H 3.412629 0.340640 -2.160727 H 1.967984 0.448428 -1.351715 H 2.007042 0.578314 -3.197858 Methanol-30water-NPT-pos-1_07982 FINAL SINGLE POINT ENERGY -115.603945764687 Magnitude (Debye) : 1.68953 O 2.745074 2.271528 -2.266640 H 2.321208 2.787744 -1.532653 C 2.461144 0.861419 -2.267334 H 3.427285 0.326309 -2.164756 H 1.940093 0.475678 -1.363602 H 2.001403 0.583001 -3.204305 Methanol-30water-NPT-pos-1_07983 FINAL SINGLE POINT ENERGY -115.605860767820 Magnitude (Debye) : 1.70744 O 2.750283 2.269676 -2.268394 H 2.298523 2.776232 -1.548830 C 2.466007 0.863069 -2.267306 H 3.441223 0.313274 -2.173562 H 1.909546 0.509766 -1.382170 H 1.993133 0.586902 -3.209978 Methanol-30water-NPT-pos-1_07984 FINAL SINGLE POINT ENERGY -115.607465889502 Magnitude (Debye) : 1.72370 O 2.755277 2.267750 -2.269812 H 2.276971 2.760418 -1.569325 C 2.471933 0.864478 -2.266771 H 3.450082 0.303470 -2.186104 H 1.877589 0.548429 -1.405300 H 1.984165 0.590552 -3.212788 Methanol-30water-NPT-pos-1_07985 FINAL SINGLE POINT ENERGY -115.608451986465 Magnitude (Debye) : 1.73507 O 2.760150 2.265679 -2.271005 H 2.255701 2.742395 -1.591957 C 2.478810 0.865606 -2.266171 H 3.451271 0.297894 -2.200971 H 1.845086 0.589023 -1.430072 H 1.976236 0.594387 -3.211333 Methanol-30water-NPT-pos-1_07986 FINAL SINGLE POINT ENERGY -115.608635747884 Magnitude (Debye) : 1.74104 O 2.765055 2.263402 -2.272139 H 2.233266 2.724641 -1.614048 C 2.486401 0.866502 -2.265880 H 3.444377 0.296395 -2.216503 H 1.812872 0.628963 -1.453640 H 1.970552 0.598586 -3.205431 Methanol-30water-NPT-pos-1_07987 FINAL SINGLE POINT ENERGY -115.607858451252 Magnitude (Debye) : 1.74339 O 2.770159 2.260930 -2.273353 H 2.208453 2.709181 -1.633656 C 2.494314 0.867291 -2.266113 H 3.431283 0.297588 -2.230955 H 1.782281 0.666045 -1.474067 H 1.967634 0.603030 -3.196236 Methanol-30water-NPT-pos-1_07988 FINAL SINGLE POINT ENERGY -115.606003106031 Magnitude (Debye) : 1.74458 O 2.775572 2.258378 -2.274692 H 2.181294 2.696858 -1.650613 C 2.501997 0.868162 -2.266903 H 3.415928 0.298956 -2.242660 H 1.755416 0.698531 -1.490644 H 1.967332 0.607347 -3.186004 Methanol-30water-NPT-pos-1_07989 FINAL SINGLE POINT ENERGY -115.603467649864 Magnitude (Debye) : 1.74658 O 2.781304 2.255952 -2.276087 H 2.153457 2.687267 -1.666563 C 2.508817 0.869339 -2.268149 H 3.403365 0.297366 -2.250202 H 1.734845 0.725040 -1.503543 H 1.969012 0.611017 -3.177556 Methanol-30water-NPT-pos-1_07990 FINAL SINGLE POINT ENERGY -115.601394133850 Magnitude (Debye) : 1.75038 O 2.787291 2.253878 -2.277409 H 2.127658 2.679396 -1.683983 C 2.514236 0.870989 -2.269709 H 3.397859 0.290221 -2.252563 H 1.722879 0.744461 -1.513187 H 1.971930 0.613538 -3.173515 Methanol-30water-NPT-pos-1_07991 FINAL SINGLE POINT ENERGY -115.600767247398 Magnitude (Debye) : 1.75631 O 2.793443 2.252335 -2.278538 H 2.106538 2.672430 -1.704931 C 2.518014 0.873111 -2.271488 H 3.400721 0.276894 -2.249206 H 1.720862 0.755947 -1.519731 H 1.975665 0.614590 -3.175513 Methanol-30water-NPT-pos-1_07992 FINAL SINGLE POINT ENERGY -115.601499624487 Magnitude (Debye) : 1.76411 O 2.799690 2.251398 -2.279404 H 2.091684 2.666242 -1.730259 C 2.520270 0.875483 -2.273490 H 3.409591 0.259329 -2.240132 H 1.728758 0.758990 -1.522845 H 1.980405 0.614157 -3.183651 Methanol-30water-NPT-pos-1_07993 FINAL SINGLE POINT ENERGY -115.602877596767 Magnitude (Debye) : 1.77265 O 2.806020 2.251032 -2.280007 H 2.083104 2.661532 -1.759404 C 2.521382 0.877732 -2.275816 H 3.419886 0.241204 -2.225907 H 1.745130 0.753486 -1.521768 H 1.986881 0.612533 -3.196500 Methanol-30water-NPT-pos-1_07994 FINAL SINGLE POINT ENERGY -115.604360221748 Magnitude (Debye) : 1.77996 O 2.812491 2.251114 -2.280417 H 2.079204 2.659678 -1.790656 C 2.521819 0.879471 -2.278619 H 3.427033 0.226423 -2.207613 H 1.767510 0.739775 -1.515589 H 1.995994 0.610208 -3.211611 Methanol-30water-NPT-pos-1_07995 FINAL SINGLE POINT ENERGY -115.605869134568 Magnitude (Debye) : 1.78389 O 2.819214 2.251472 -2.280740 H 2.077342 2.662348 -1.821820 C 2.522006 0.880405 -2.282025 H 3.428013 0.217980 -2.186716 H 1.793096 0.718676 -1.503769 H 2.008372 0.607692 -3.226288 Methanol-30water-NPT-pos-1_07996 FINAL SINGLE POINT ENERGY -115.607417906271 Magnitude (Debye) : 1.78269 O 2.826289 2.251945 -2.281072 H 2.075009 2.670864 -1.851121 C 2.522243 0.880378 -2.286049 H 3.421994 0.217408 -2.164874 H 1.819568 0.691544 -1.486776 H 2.024048 0.605344 -3.238290 Methanol-30water-NPT-pos-1_07997 FINAL SINGLE POINT ENERGY -115.608609682580 Magnitude (Debye) : 1.77549 O 2.833729 2.252428 -2.281448 H 2.071199 2.685473 -1.877974 C 2.522656 0.879375 -2.290533 H 3.410410 0.224617 -2.143733 H 1.845560 0.660315 -1.466485 H 2.042341 0.603252 -3.246349 Methanol-30water-NPT-pos-1_07998 FINAL SINGLE POINT ENERGY -115.608741708122 Magnitude (Debye) : 1.76275 O 2.841414 2.252899 -2.281826 H 2.067013 2.705038 -1.903085 C 2.523208 0.877516 -2.295151 H 3.396750 0.237948 -2.124711 H 1.870514 0.627440 -1.445953 H 2.061914 0.601188 -3.250424 Methanol-30water-NPT-pos-1_07999 FINAL SINGLE POINT ENERGY -115.607581804751 Magnitude (Debye) : 1.74659 O 2.849132 2.253394 -2.282122 H 2.064982 2.727397 -1.927812 C 2.523762 0.875031 -2.299481 H 3.385984 0.254525 -2.108824 H 1.894130 0.595603 -1.428625 H 2.080981 0.598637 -3.251674 Methanol-30water-NPT-pos-1_08000 FINAL SINGLE POINT ENERGY -115.605937784548 Magnitude (Debye) : 1.73020 O 2.856657 2.253955 -2.282258 H 2.067686 2.750144 -1.953353 C 2.524179 0.872206 -2.303099 H 3.383346 0.271068 -2.096695 H 1.915879 0.567317 -1.417411 H 2.097658 0.594926 -3.252070 Methanol-30water-NPT-pos-1_08001 FINAL SINGLE POINT ENERGY -115.605025159538 Magnitude (Debye) : 1.71650 O 2.863820 2.254583 -2.282188 H 2.076599 2.771375 -1.980225 C 2.524439 0.869286 -2.305660 H 3.392464 0.285148 -2.088814 H 1.934846 0.544537 -1.414025 H 2.110409 0.589449 -3.253627 Methanol-30water-NPT-pos-1_08002 FINAL SINGLE POINT ENERGY -115.605275403803 Magnitude (Debye) : 1.70686 O 2.870543 2.255207 -2.281909 H 2.091499 2.790139 -2.008158 C 2.524735 0.866388 -2.306969 H 3.413675 0.296214 -2.085902 H 1.949824 0.528398 -1.418687 H 2.118474 0.581942 -3.257487 Methanol-30water-NPT-pos-1_08003 FINAL SINGLE POINT ENERGY -115.606021054233 Magnitude (Debye) : 1.70059 O 2.876852 2.255683 -2.281459 H 2.110453 2.806599 -2.036276 C 2.525466 0.863504 -2.307041 H 3.443780 0.305530 -2.088936 H 1.959475 0.519097 -1.430079 H 2.122064 0.572679 -3.263316 Methanol-30water-NPT-pos-1_08004 FINAL SINGLE POINT ENERGY -115.606433091195 Magnitude (Debye) : 1.69526 O 2.882861 2.255820 -2.280901 H 2.130325 2.821857 -2.063450 C 2.527139 0.860582 -2.306123 H 3.477419 0.315129 -2.098724 H 1.962490 0.515943 -1.445545 H 2.122189 0.562469 -3.269437 Methanol-30water-NPT-pos-1_08005 FINAL SINGLE POINT ENERGY -115.606411160717 Magnitude (Debye) : 1.68777 O 2.888722 2.255438 -2.280304 H 2.147817 2.837326 -2.088729 C 2.530231 0.857611 -2.304636 H 3.508945 0.326689 -2.115428 H 1.957821 0.517603 -1.461641 H 2.120229 0.552449 -3.273602 Methanol-30water-NPT-pos-1_08006 FINAL SINGLE POINT ENERGY -115.606448705026 Magnitude (Debye) : 1.67581 O 2.894542 2.254437 -2.279713 H 2.160801 2.853730 -2.111718 C 2.535079 0.854651 -2.303045 H 3.533800 0.340914 -2.138353 H 1.945140 0.522600 -1.475165 H 2.117492 0.543782 -3.273906 Methanol-30water-NPT-pos-1_08007 FINAL SINGLE POINT ENERGY -115.606810898297 Magnitude (Debye) : 1.65914 O 2.900334 2.252849 -2.279144 H 2.169146 2.870328 -2.132655 C 2.541788 0.851806 -2.301695 H 3.549299 0.357373 -2.166006 H 1.925457 0.529887 -1.484362 H 2.114902 0.537420 -3.269433 Methanol-30water-NPT-pos-1_08008 FINAL SINGLE POINT ENERGY -115.607065485918 Magnitude (Debye) : 1.64008 O 2.906023 2.250830 -2.278591 H 2.174431 2.885014 -2.152153 C 2.550164 0.849206 -2.300718 H 3.555045 0.374536 -2.196311 H 1.901486 0.539137 -1.489527 H 2.112845 0.533954 -3.260527 Methanol-30water-NPT-pos-1_08009 FINAL SINGLE POINT ENERGY -115.606600312819 Magnitude (Debye) : 1.62275 O 2.911514 2.248594 -2.278042 H 2.178799 2.895224 -2.170820 C 2.559729 0.847011 -2.300050 H 3.553098 0.389923 -2.226885 H 1.877275 0.550533 -1.492501 H 2.111150 0.533583 -3.248713 Methanol-30water-NPT-pos-1_08010 FINAL SINGLE POINT ENERGY -115.605372332319 Magnitude (Debye) : 1.61119 O 2.916748 2.246326 -2.277486 H 2.183821 2.898971 -2.189022 C 2.569801 0.845431 -2.299518 H 3.547715 0.400401 -2.255365 H 1.857217 0.564269 -1.495483 H 2.109186 0.536168 -3.236331 Methanol-30water-NPT-pos-1_08011 FINAL SINGLE POINT ENERGY -115.604142910751 Magnitude (Debye) : 1.60733 O 2.921736 2.244135 -2.276919 H 2.189840 2.895512 -2.206839 C 2.579638 0.844701 -2.298941 H 3.544216 0.402808 -2.279757 H 1.844987 0.580163 -1.499994 H 2.106125 0.541376 -3.225921 Methanol-30water-NPT-pos-1_08012 FINAL SINGLE POINT ENERGY -115.603868372817 Magnitude (Debye) : 1.61055 O 2.926578 2.242025 -2.276334 H 2.195816 2.885535 -2.224144 C 2.588660 0.845007 -2.298219 H 3.546738 0.394987 -2.298681 H 1.842810 0.597505 -1.506343 H 2.101343 0.548860 -3.219474 Methanol-30water-NPT-pos-1_08013 FINAL SINGLE POINT ENERGY -115.604656561884 Magnitude (Debye) : 1.61892 O 2.931451 2.239926 -2.275730 H 2.199617 2.870921 -2.240735 C 2.596645 0.846388 -2.297400 H 3.555917 0.376841 -2.311386 H 1.851105 0.615094 -1.513506 H 2.094815 0.558410 -3.217793 Methanol-30water-NPT-pos-1_08014 FINAL SINGLE POINT ENERGY -115.605683493206 Magnitude (Debye) : 1.63065 O 2.936575 2.237744 -2.275106 H 2.198788 2.854036 -2.256474 C 2.603772 0.848702 -2.296713 H 3.568480 0.350603 -2.317604 H 1.868455 0.631372 -1.519260 H 2.087271 0.569975 -3.220286 Methanol-30water-NPT-pos-1_08015 FINAL SINGLE POINT ENERGY -115.606311492279 Magnitude (Debye) : 1.64443 O 2.942137 2.235437 -2.274462 H 2.191728 2.836688 -2.271357 C 2.610464 0.851680 -2.296524 H 3.579175 0.320033 -2.317466 H 1.891946 0.644634 -1.520577 H 2.080006 0.583554 -3.225278 Methanol-30water-NPT-pos-1_08016 FINAL SINGLE POINT ENERGY -115.606678914003 Magnitude (Debye) : 1.65897 O 2.948216 2.233084 -2.273801 H 2.178739 2.819290 -2.285489 C 2.617166 0.855012 -2.297222 H 3.583219 0.289199 -2.311515 H 1.918031 0.653354 -1.514467 H 2.074440 0.599025 -3.230635 Methanol-30water-NPT-pos-1_08017 FINAL SINGLE POINT ENERGY -115.607226463184 Magnitude (Debye) : 1.67252 O 2.954770 2.230868 -2.273136 H 2.162171 2.800921 -2.298971 C 2.624158 0.858404 -2.299054 H 3.577808 0.261516 -2.300714 H 1.943847 0.656592 -1.499271 H 2.071683 0.616017 -3.234403 Methanol-30water-NPT-pos-1_08018 FINAL SINGLE POINT ENERGY -115.607978440253 Magnitude (Debye) : 1.68323 O 2.961673 2.229015 -2.272481 H 2.145524 2.780188 -2.311810 C 2.631447 0.861600 -2.301989 H 3.562622 0.239200 -2.286376 H 1.968273 0.654332 -1.475833 H 2.072204 0.633850 -3.235284 Methanol-30water-NPT-pos-1_08019 FINAL SINGLE POINT ENERGY -115.608374584357 Magnitude (Debye) : 1.69053 O 2.968778 2.227707 -2.271849 H 2.132158 2.756229 -2.323910 C 2.638781 0.864412 -2.305682 H 3.539793 0.222978 -2.270024 H 1.991882 0.647518 -1.447580 H 2.075680 0.651561 -3.232914 Methanol-30water-NPT-pos-1_08020 FINAL SINGLE POINT ENERGY -115.607835744776 Magnitude (Debye) : 1.69623 O 2.975973 2.227028 -2.271233 H 2.124276 2.729284 -2.335114 C 2.645753 0.866749 -2.309573 H 3.513578 0.211994 -2.253219 H 2.015877 0.637761 -1.419334 H 2.081001 0.667996 -3.227932 Methanol-30water-NPT-pos-1_08021 FINAL SINGLE POINT ENERGY -115.606355118710 Magnitude (Debye) : 1.70390 O 2.983216 2.226956 -2.270614 H 2.122399 2.700809 -2.345278 C 2.651932 0.868626 -2.313037 H 3.489609 0.204046 -2.237397 H 2.040988 0.626907 -1.395733 H 2.086469 0.681943 -3.221810 Methanol-30water-NPT-pos-1_08022 FINAL SINGLE POINT ENERGY -115.604597184768 Magnitude (Debye) : 1.71703 O 2.990546 2.227379 -2.269961 H 2.125311 2.673240 -2.354351 C 2.657000 0.870118 -2.315531 H 3.473510 0.196438 -2.223805 H 2.066952 0.616668 -1.380112 H 2.090217 0.692319 -3.216374 Methanol-30water-NPT-pos-1_08023 FINAL SINGLE POINT ENERGY -115.603433587246 Magnitude (Debye) : 1.73730 O 2.998073 2.228141 -2.269244 H 2.130529 2.649491 -2.362406 C 2.660862 0.871257 -2.316693 H 3.469028 0.187412 -2.213611 H 2.092529 0.608360 -1.373992 H 2.090805 0.698349 -3.213093 Methanol-30water-NPT-pos-1_08024 FINAL SINGLE POINT ENERGY -115.603154967201 Magnitude (Debye) : 1.76386 O 3.005918 2.229085 -2.268439 H 2.135373 2.632239 -2.369592 C 2.663697 0.871940 -2.316404 H 3.476688 0.177344 -2.208055 H 2.115765 0.602722 -1.376955 H 2.087776 0.699708 -3.212396 Methanol-30water-NPT-pos-1_08025 FINAL SINGLE POINT ENERGY -115.603365761627 Magnitude (Debye) : 1.79334 O 3.014132 2.230101 -2.267546 H 2.138360 2.623194 -2.375997 C 2.665904 0.871951 -2.314811 H 3.493969 0.168669 -2.208378 H 2.134307 0.599810 -1.386743 H 2.081870 0.696575 -3.213435 Methanol-30water-NPT-pos-1_08026 FINAL SINGLE POINT ENERGY -115.603633472615 Magnitude (Debye) : 1.82060 O 3.022638 2.231151 -2.266594 H 2.140093 2.622715 -2.381522 C 2.667977 0.871071 -2.312297 H 3.516698 0.164643 -2.215476 H 2.145752 0.598999 -1.399600 H 2.074750 0.689569 -3.214461 Methanol-30water-NPT-pos-1_08027 FINAL SINGLE POINT ENERGY -115.604068304554 Magnitude (Debye) : 1.84028 O 3.031249 2.232250 -2.265638 H 2.142944 2.629978 -2.385878 C 2.670382 0.869191 -2.309381 H 3.540544 0.168006 -2.229542 H 2.148120 0.599187 -1.411124 H 2.068410 0.679611 -3.213562 Methanol-30water-NPT-pos-1_08028 FINAL SINGLE POINT ENERGY -115.605183593137 Magnitude (Debye) : 1.84888 O 3.039731 2.233420 -2.264737 H 2.149817 2.643499 -2.388710 C 2.673449 0.866339 -2.306537 H 3.561986 0.180190 -2.249925 H 2.140574 0.599274 -1.417748 H 2.064562 0.667750 -3.209355 Methanol-30water-NPT-pos-1_08029 FINAL SINGLE POINT ENERGY -115.607063184798 Magnitude (Debye) : 1.84619 O 3.047880 2.234652 -2.263933 H 2.162861 2.661688 -2.389743 C 2.677286 0.862660 -2.304014 H 3.578849 0.201027 -2.275199 H 2.124149 0.598689 -1.418274 H 2.064199 0.654999 -3.201399 Methanol-30water-NPT-pos-1_08030 FINAL SINGLE POINT ENERGY -115.608941800816 Magnitude (Debye) : 1.83507 O 3.055564 2.235883 -2.263233 H 2.182715 2.683236 -2.388885 C 2.681745 0.858396 -2.301769 H 3.590642 0.228734 -2.303391 H 2.101915 0.597597 -1.414308 H 2.067397 0.642227 -3.190330 Methanol-30water-NPT-pos-1_08031 FINAL SINGLE POINT ENERGY -115.609806204936 Magnitude (Debye) : 1.81977 O 3.062757 2.237006 -2.262620 H 2.208323 2.707321 -2.386257 C 2.686468 0.853880 -2.299546 H 3.598699 0.260121 -2.332295 H 2.078263 0.596609 -1.409161 H 2.073342 0.630087 -3.177758 Methanol-30water-NPT-pos-1_08032 FINAL SINGLE POINT ENERGY -115.609304199343 Magnitude (Debye) : 1.80376 O 3.069526 2.237893 -2.262055 H 2.237275 2.733633 -2.382164 C 2.690999 0.849519 -2.297031 H 3.605882 0.291124 -2.359818 H 2.057725 0.596322 -1.406185 H 2.080569 0.619022 -3.165938 Methanol-30water-NPT-pos-1_08033 FINAL SINGLE POINT ENERGY -115.608052254296 Magnitude (Debye) : 1.78825 O 3.075996 2.238427 -2.261496 H 2.266606 2.762130 -2.376977 C 2.694925 0.845724 -2.293979 H 3.615499 0.317767 -2.384231 H 2.043986 0.597016 -1.407578 H 2.087438 0.609330 -3.157199 Methanol-30water-NPT-pos-1_08034 FINAL SINGLE POINT ENERGY -115.606921959985 Magnitude (Debye) : 1.77233 O 3.082291 2.238543 -2.260910 H 2.293887 2.792535 -2.370995 C 2.698020 0.842817 -2.290328 H 3.629572 0.337307 -2.404193 H 2.039280 0.598546 -1.413867 H 2.092728 0.601294 -3.153225 Methanol-30water-NPT-pos-1_08035 FINAL SINGLE POINT ENERGY -115.606152983701 Magnitude (Debye) : 1.75429 O 3.088476 2.238266 -2.260288 H 2.318084 2.823752 -2.364333 C 2.700348 0.840964 -2.286261 H 3.647480 0.348921 -2.418604 H 2.044123 0.600348 -1.423809 H 2.096121 0.595300 -3.154468 Methanol-30water-NPT-pos-1_08036 FINAL SINGLE POINT ENERGY -115.605318653071 Magnitude (Debye) : 1.73290 O 3.094553 2.237707 -2.259639 H 2.339616 2.853679 -2.356921 C 2.702238 0.840198 -2.282220 H 3.666133 0.353458 -2.426510 H 2.057245 0.601485 -1.434523 H 2.098285 0.591870 -3.160000 Methanol-30water-NPT-pos-1_08037 FINAL SINGLE POINT ENERGY -115.604327031199 Magnitude (Debye) : 1.70818 O 3.100489 2.237025 -2.258984 H 2.359627 2.879627 -2.348592 C 2.704160 0.840486 -2.278809 H 3.681463 0.352599 -2.427228 H 2.075854 0.600766 -1.441931 H 2.100511 0.591550 -3.167885 Methanol-30water-NPT-pos-1_08038 FINAL SINGLE POINT ENERGY -115.603833008648 Magnitude (Debye) : 1.68118 O 3.106256 2.236359 -2.258332 H 2.379047 2.899162 -2.339212 C 2.706562 0.841790 -2.276620 H 3.690054 0.348043 -2.420544 H 2.096470 0.597035 -1.441826 H 2.104126 0.594743 -3.175824 Methanol-30water-NPT-pos-1_08039 FINAL SINGLE POINT ENERGY -115.604581946609 Magnitude (Debye) : 1.65329 O 3.111867 2.235774 -2.257668 H 2.397952 2.910835 -2.328761 C 2.709699 0.844069 -2.276019 H 3.690148 0.341032 -2.406832 H 2.116330 0.589681 -1.431650 H 2.109995 0.601542 -3.181792 Methanol-30water-NPT-pos-1_08040 FINAL SINGLE POINT ENERGY -115.606316938333 Magnitude (Debye) : 1.62574 O 3.117389 2.235240 -2.256955 H 2.415332 2.914601 -2.317348 C 2.713545 0.847262 -2.276972 H 3.682022 0.332143 -2.387053 H 2.134559 0.579159 -1.412093 H 2.118237 0.611656 -3.184500 Methanol-30water-NPT-pos-1_08041 FINAL SINGLE POINT ENERGY -115.607891404604 Magnitude (Debye) : 1.60017 O 3.122949 2.234651 -2.256145 H 2.429240 2.911793 -2.305179 C 2.717821 0.851281 -2.279049 H 3.667894 0.321263 -2.362648 H 2.152065 0.567061 -1.387090 H 2.128145 0.624400 -3.183676 Methanol-30water-NPT-pos-1_08042 FINAL SINGLE POINT ENERGY -115.608441802979 Magnitude (Debye) : 1.57954 O 3.128711 2.233871 -2.255188 H 2.437337 2.904609 -2.292492 C 2.722152 0.856030 -2.281581 H 3.651357 0.307768 -2.335382 H 2.170299 0.555640 -1.362113 H 2.138306 0.638758 -3.180133 Methanol-30water-NPT-pos-1_08043 FINAL SINGLE POINT ENERGY -115.608153386092 Magnitude (Debye) : 1.56794 O 3.134823 2.232807 -2.254052 H 2.437828 2.895130 -2.279481 C 2.726240 0.861408 -2.283871 H 3.636270 0.290996 -2.307132 H 2.190083 0.547165 -1.342182 H 2.146891 0.653513 -3.175540 Methanol-30water-NPT-pos-1_08044 FINAL SINGLE POINT ENERGY -115.607668182896 Magnitude (Debye) : 1.56927 O 3.141360 2.231474 -2.252728 H 2.430446 2.884294 -2.266265 C 2.729983 0.867271 -2.285352 H 3.625375 0.270962 -2.279763 H 2.211112 0.543441 -1.330635 H 2.152151 0.667444 -3.171855 Methanol-30water-NPT-pos-1_08045 FINAL SINGLE POINT ENERGY -115.607294838132 Magnitude (Debye) : 1.58543 O 3.148295 2.230018 -2.251227 H 2.416876 2.871555 -2.252949 C 2.733498 0.873391 -2.285698 H 3.619377 0.248911 -2.255107 H 2.231994 0.545561 -1.328662 H 2.153015 0.679556 -3.170494 Methanol-30water-NPT-pos-1_08046 FINAL SINGLE POINT ENERGY -115.606900116183 Magnitude (Debye) : 1.61471 O 3.155508 2.228657 -2.249574 H 2.400255 2.855503 -2.239692 C 2.737045 0.879457 -2.284864 H 3.617105 0.227247 -2.234958 H 2.250482 0.553781 -1.335254 H 2.149541 0.689269 -3.171631 Methanol-30water-NPT-pos-1_08047 FINAL SINGLE POINT ENERGY -115.606370438471 Magnitude (Debye) : 1.65147 O 3.162836 2.227607 -2.247792 H 2.384083 2.834937 -2.226734 C 2.740904 0.885129 -2.283082 H 3.616494 0.208808 -2.220919 H 2.263784 0.567492 -1.347390 H 2.142946 0.696473 -3.174066 Methanol-30water-NPT-pos-1_08048 FINAL SINGLE POINT ENERGY -115.605948271017 Magnitude (Debye) : 1.68791 O 3.170129 2.227006 -2.245892 H 2.371177 2.809692 -2.214359 C 2.745287 0.890117 -2.280777 H 3.615597 0.196024 -2.214125 H 2.268967 0.585340 -1.360584 H 2.135164 0.701436 -3.175789 Methanol-30water-NPT-pos-1_08049 FINAL SINGLE POINT ENERGY -115.606141605239 Magnitude (Debye) : 1.71718 O 3.177285 2.226895 -2.243881 H 2.362995 2.780958 -2.202825 C 2.750292 0.894217 -2.278426 H 3.613186 0.190316 -2.214998 H 2.263629 0.605611 -1.370131 H 2.128209 0.704639 -3.174812 Methanol-30water-NPT-pos-1_08050 FINAL SINGLE POINT ENERGY -115.607180436797 Magnitude (Debye) : 1.73616 O 3.184282 2.227224 -2.241760 H 2.359395 2.751137 -2.192294 C 2.755863 0.897315 -2.276359 H 3.609016 0.191807 -2.223138 H 2.246858 0.626871 -1.373006 H 2.123626 0.706624 -3.169875 Methanol-30water-NPT-pos-1_08051 FINAL SINGLE POINT ENERGY -115.608374066138 Magnitude (Debye) : 1.74636 O 3.191172 2.227884 -2.239537 H 2.358849 2.723362 -2.182800 C 2.761748 0.899377 -2.274617 H 3.603924 0.199251 -2.237364 H 2.220077 0.648414 -1.369405 H 2.122169 0.707882 -3.160807 Methanol-30water-NPT-pos-1_08052 FINAL SINGLE POINT ENERGY -115.608701323629 Magnitude (Debye) : 1.75254 O 3.198048 2.228748 -2.237225 H 2.359209 2.700782 -2.174285 C 2.767519 0.900468 -2.272959 H 3.599759 0.210176 -2.255914 H 2.187018 0.670119 -1.362515 H 2.123704 0.708788 -3.148605 Methanol-30water-NPT-pos-1_08053 FINAL SINGLE POINT ENERGY -115.607815829649 Magnitude (Debye) : 1.75989 O 3.204977 2.229731 -2.234846 H 2.358890 2.685773 -2.166707 C 2.772682 0.900760 -2.271007 H 3.598971 0.221401 -2.276744 H 2.152697 0.691897 -1.356702 H 2.127314 0.709576 -3.135265 Methanol-30water-NPT-pos-1_08054 FINAL SINGLE POINT ENERGY -115.606310648184 Magnitude (Debye) : 1.77149 O 3.211948 2.230813 -2.232426 H 2.357917 2.679375 -2.160137 C 2.776838 0.900495 -2.268409 H 3.603658 0.230001 -2.297837 H 2.122084 0.713285 -1.355648 H 2.131606 0.710355 -3.123376 Methanol-30water-NPT-pos-1_08055 FINAL SINGLE POINT ENERGY -115.605055276129 Magnitude (Debye) : 1.78719 O 3.218852 2.232038 -2.229992 H 2.358055 2.681283 -2.154772 C 2.779799 0.899881 -2.264949 H 3.614338 0.234440 -2.317369 H 2.099111 0.733382 -1.361343 H 2.135225 0.711177 -3.115458 Methanol-30water-NPT-pos-1_08056 FINAL SINGLE POINT ENERGY -115.604508720858 Magnitude (Debye) : 1.80416 O 3.225528 2.233467 -2.227565 H 2.361918 2.690309 -2.150848 C 2.781621 0.899024 -2.260616 H 3.629300 0.235102 -2.333721 H 2.086116 0.750978 -1.373821 H 2.137436 0.712145 -3.113180 Methanol-30water-NPT-pos-1_08057 FINAL SINGLE POINT ENERGY -115.604555859158 Magnitude (Debye) : 1.81812 O 3.231826 2.235130 -2.225155 H 2.371707 2.704988 -2.148511 C 2.782529 0.897939 -2.255639 H 3.645144 0.233820 -2.345459 H 2.083555 0.764723 -1.391202 H 2.138511 0.713491 -3.116806 Methanol-30water-NPT-pos-1_08058 FINAL SINGLE POINT ENERGY -115.604844042885 Magnitude (Debye) : 1.82467 O 3.237669 2.237010 -2.222766 H 2.388305 2.724050 -2.147743 C 2.782839 0.896622 -2.250474 H 3.658098 0.232818 -2.351419 H 2.089876 0.773282 -1.409856 H 2.139646 0.715564 -3.125161 Methanol-30water-NPT-pos-1_08059 FINAL SINGLE POINT ENERGY -115.605172838275 Magnitude (Debye) : 1.82100 O 3.243079 2.239033 -2.220402 H 2.410981 2.746676 -2.148372 C 2.782892 0.895126 -2.245738 H 3.665272 0.233784 -2.350859 H 2.101674 0.775472 -1.424792 H 2.142476 0.718714 -3.136098 Methanol-30water-NPT-pos-1_08060 FINAL SINGLE POINT ENERGY -115.605792440130 Magnitude (Debye) : 1.80667 O 3.248171 2.241081 -2.218061 H 2.437674 2.772519 -2.150127 C 2.782997 0.893600 -2.242066 H 3.665431 0.237363 -2.343580 H 2.114537 0.770447 -1.430718 H 2.148444 0.723156 -3.147180 Methanol-30water-NPT-pos-1_08061 FINAL SINGLE POINT ENERGY -115.607142211743 Magnitude (Debye) : 1.78296 O 3.253102 2.243017 -2.215739 H 2.465773 2.801455 -2.152746 C 2.783303 0.892282 -2.239903 H 3.659309 0.242990 -2.329959 H 2.124844 0.757978 -1.424095 H 2.158342 0.728869 -3.156281 Methanol-30water-NPT-pos-1_08062 FINAL SINGLE POINT ENERGY -115.608819322516 Magnitude (Debye) : 1.75163 O 3.258015 2.244726 -2.213424 H 2.493130 2.833068 -2.156072 C 2.783677 0.891464 -2.239293 H 3.649500 0.248995 -2.310874 H 2.131626 0.738776 -1.405238 H 2.172069 0.735552 -3.162023 Methanol-30water-NPT-pos-1_08063 FINAL SINGLE POINT ENERGY -115.609720480767 Magnitude (Debye) : 1.71480 O 3.262989 2.246157 -2.211098 H 2.518814 2.866126 -2.160078 C 2.783752 0.891433 -2.239856 H 3.639823 0.253050 -2.287518 H 2.136735 0.714600 -1.378549 H 2.188611 0.742639 -3.164081 Methanol-30water-NPT-pos-1_08064 FINAL SINGLE POINT ENERGY -115.609317527576 Magnitude (Debye) : 1.67595 O 3.268031 2.247336 -2.208746 H 2.543137 2.898455 -2.164801 C 2.783151 0.892399 -2.240947 H 3.633980 0.253087 -2.261176 H 2.143182 0.687983 -1.350489 H 2.206179 0.749347 -3.163294 Methanol-30water-NPT-pos-1_08065 FINAL SINGLE POINT ENERGY -115.608083431366 Magnitude (Debye) : 1.63991 O 3.273104 2.248328 -2.206350 H 2.566974 2.927404 -2.170242 C 2.781727 0.894418 -2.241865 H 3.633912 0.248438 -2.233113 H 2.153345 0.661719 -1.327147 H 2.222540 0.754762 -3.161492 Methanol-30water-NPT-pos-1_08066 FINAL SINGLE POINT ENERGY -115.606715237088 Magnitude (Debye) : 1.61127 O 3.278164 2.249189 -2.203890 H 2.590917 2.950656 -2.176307 C 2.779654 0.897360 -2.241997 H 3.638908 0.240429 -2.204661 H 2.168126 0.638393 -1.312806 H 2.235546 0.757986 -3.160888 Methanol-30water-NPT-pos-1_08067 FINAL SINGLE POINT ENERGY -115.605684694883 Magnitude (Debye) : 1.59260 O 3.283202 2.249924 -2.201348 H 2.614722 2.966919 -2.182818 C 2.777333 0.900958 -2.240928 H 3.646233 0.231878 -2.177372 H 2.186856 0.620063 -1.309429 H 2.243782 0.758332 -3.163120 Methanol-30water-NPT-pos-1_08068 FINAL SINGLE POINT ENERGY -115.605085334513 Magnitude (Debye) : 1.58358 O 3.288252 2.250470 -2.198707 H 2.637179 2.976254 -2.189556 C 2.775218 0.904910 -2.238535 H 3.652647 0.225899 -2.152984 H 2.207450 0.608052 -1.316542 H 2.247058 0.755525 -3.168335 Methanol-30water-NPT-pos-1_08069 FINAL SINGLE POINT ENERGY -115.604591617643 Magnitude (Debye) : 1.58147 O 3.293391 2.250712 -2.195955 H 2.656345 2.979960 -2.196336 C 2.773702 0.908981 -2.235038 H 3.655713 0.224863 -2.133203 H 2.226609 0.602770 -1.331239 H 2.246428 0.749789 -3.174981 Methanol-30water-NPT-pos-1_08070 FINAL SINGLE POINT ENERGY -115.604044292210 Magnitude (Debye) : 1.58255 O 3.298714 2.250520 -2.193086 H 2.670086 2.980038 -2.203057 C 2.773088 0.913057 -2.230946 H 3.654436 0.229845 -2.119416 H 2.240139 0.603654 -1.348456 H 2.243709 0.741801 -3.180460 Methanol-30water-NPT-pos-1_08071 FINAL SINGLE POINT ENERGY -115.603894283028 Magnitude (Debye) : 1.58389 O 3.304292 2.249814 -2.190101 H 2.676849 2.978285 -2.209714 C 2.773578 0.917155 -2.226916 H 3.649345 0.240485 -2.112441 H 2.243691 0.609409 -1.362040 H 2.240811 0.732519 -3.182193 Methanol-30water-NPT-pos-1_08072 FINAL SINGLE POINT ENERGY -115.604865964006 Magnitude (Debye) : 1.58457 O 3.310130 2.248619 -2.187015 H 2.676358 2.975424 -2.216356 C 2.775216 0.921367 -2.223496 H 3.642290 0.255063 -2.112334 H 2.234195 0.618770 -1.367063 H 2.239179 0.722994 -3.178500 Methanol-30water-NPT-pos-1_08073 FINAL SINGLE POINT ENERGY -115.606746277612 Magnitude (Debye) : 1.58580 O 3.316148 2.247070 -2.183861 H 2.669825 2.970838 -2.223014 C 2.777803 0.925772 -2.220872 H 3.635993 0.270788 -2.118315 H 2.211532 0.631414 -1.362431 H 2.239475 0.714214 -3.169050 Methanol-30water-NPT-pos-1_08074 FINAL SINGLE POINT ENERGY -115.608368426343 Magnitude (Debye) : 1.59013 O 3.322195 2.245373 -2.180677 H 2.659491 2.963107 -2.229643 C 2.780902 0.930388 -2.218792 H 3.633309 0.284381 -2.128876 H 2.179064 0.648100 -1.351431 H 2.241484 0.706976 -3.154949 Methanol-30water-NPT-pos-1_08075 FINAL SINGLE POINT ENERGY -115.608967447281 Magnitude (Debye) : 1.60015 O 3.328092 2.243725 -2.177502 H 2.647813 2.950939 -2.236133 C 2.784005 0.935169 -2.216725 H 3.636157 0.293023 -2.142078 H 2.142379 0.669837 -1.339589 H 2.244221 0.701820 -3.138536 Methanol-30water-NPT-pos-1_08076 FINAL SINGLE POINT ENERGY -115.608764381920 Magnitude (Debye) : 1.61714 O 3.333687 2.242273 -2.174371 H 2.636725 2.933925 -2.242375 C 2.786755 0.940001 -2.214104 H 3.644469 0.295345 -2.155930 H 2.107380 0.697006 -1.332020 H 2.246263 0.699017 -3.122876 Methanol-30water-NPT-pos-1_08077 FINAL SINGLE POINT ENERGY -115.608347029376 Magnitude (Debye) : 1.64044 O 3.338888 2.241087 -2.171308 H 2.627202 2.912849 -2.248321 C 2.789040 0.944698 -2.210501 H 3.655890 0.291842 -2.168631 H 2.078893 0.729057 -1.331968 H 2.246282 0.698680 -3.110937 Methanol-30water-NPT-pos-1_08078 FINAL SINGLE POINT ENERGY -115.608086894285 Magnitude (Debye) : 1.66781 O 3.343684 2.240174 -2.168331 H 2.619192 2.889583 -2.254031 C 2.790942 0.949026 -2.205740 H 3.666603 0.284384 -2.178649 H 2.059992 0.764624 -1.340443 H 2.243644 0.700952 -3.104631 Methanol-30water-NPT-pos-1_08079 FINAL SINGLE POINT ENERGY -115.607992790891 Magnitude (Debye) : 1.69618 O 3.348131 2.239508 -2.165450 H 2.611899 2.866629 -2.259670 C 2.792617 0.952756 -2.199953 H 3.672692 0.275269 -2.184736 H 2.051703 0.801749 -1.356294 H 2.238803 0.706157 -3.104187 Methanol-30water-NPT-pos-1_08080 FINAL SINGLE POINT ENERGY -115.607724483281 Magnitude (Debye) : 1.72244 O 3.352318 2.239068 -2.162677 H 2.604393 2.846430 -2.265447 C 2.794225 0.955718 -2.193553 H 3.671288 0.266397 -2.185965 H 2.052856 0.838132 -1.376379 H 2.233208 0.714759 -3.108239 Methanol-30water-NPT-pos-1_08081 FINAL SINGLE POINT ENERGY -115.606981811619 Magnitude (Debye) : 1.74426 O 3.356330 2.238883 -2.160032 H 2.596342 2.830682 -2.271516 C 2.795923 0.957848 -2.187160 H 3.661188 0.258778 -2.181778 H 2.060096 0.871403 -1.395847 H 2.228786 0.727146 -3.114510 Methanol-30water-NPT-pos-1_08082 FINAL SINGLE POINT ENERGY -115.605934794347 Magnitude (Debye) : 1.76050 O 3.360209 2.239039 -2.157546 H 2.588464 2.819982 -2.277869 C 2.797853 0.959202 -2.181462 H 3.643079 0.252317 -2.172004 H 2.068467 0.899478 -1.408943 H 2.227323 0.743383 -3.120638 Methanol-30water-NPT-pos-1_08083 FINAL SINGLE POINT ENERGY -115.605310917572 Magnitude (Debye) : 1.77093 O 3.363948 2.239652 -2.155253 H 2.582367 2.813961 -2.284328 C 2.800042 0.959952 -2.177015 H 3.619424 0.245780 -2.156812 H 2.073072 0.920912 -1.410792 H 2.229985 0.763073 -3.124759 Methanol-30water-NPT-pos-1_08084 FINAL SINGLE POINT ENERGY -115.605547044016 Magnitude (Debye) : 1.77543 O 3.367508 2.240815 -2.153167 H 2.579883 2.811775 -2.290619 C 2.802262 0.960363 -2.174025 H 3.593961 0.237058 -2.136610 H 2.071450 0.935056 -1.399733 H 2.237071 0.785337 -3.125833 Methanol-30water-NPT-pos-1_08085 FINAL SINGLE POINT ENERGY -115.606223467575 Magnitude (Debye) : 1.77397 O 3.370860 2.242562 -2.151274 H 2.582321 2.812629 -2.296506 C 2.804040 0.960746 -2.172260 H 3.570623 0.223948 -2.111950 H 2.064778 0.941940 -1.378371 H 2.247960 0.808874 -3.123800 Methanol-30water-NPT-pos-1_08086 FINAL SINGLE POINT ENERGY -115.606662746804 Magnitude (Debye) : 1.76780 O 3.374020 2.244855 -2.149531 H 2.589987 2.816112 -2.301893 C 2.804884 0.961352 -2.171165 H 3.552064 0.205453 -2.083550 H 2.056668 0.942074 -1.352203 H 2.261222 0.832087 -3.119627 Methanol-30water-NPT-pos-1_08087 FINAL SINGLE POINT ENERGY -115.606532416388 Magnitude (Debye) : 1.75992 O 3.377058 2.247589 -2.147863 H 2.602099 2.822291 -2.306872 C 2.804542 0.962272 -2.170064 H 3.538617 0.182881 -2.052479 H 2.050983 0.936352 -1.327223 H 2.274881 0.853247 -3.115151 Methanol-30water-NPT-pos-1_08088 FINAL SINGLE POINT ENERGY -115.605935914542 Magnitude (Debye) : 1.75392 O 3.380079 2.250620 -2.146181 H 2.617064 2.831564 -2.311695 C 2.803068 0.963412 -2.168321 H 3.528597 0.159743 -2.020330 H 2.050375 0.925996 -1.308239 H 2.286871 0.870703 -3.112556 Methanol-30water-NPT-pos-1_08089 FINAL SINGLE POINT ENERGY -115.605354825244 Magnitude (Debye) : 1.75243 O 3.383188 2.253793 -2.144391 H 2.633077 2.844320 -2.316668 C 2.800700 0.964579 -2.165472 H 3.519634 0.140435 -1.989139 H 2.055787 0.912462 -1.298161 H 2.295627 0.883093 -3.113505 Methanol-30water-NPT-pos-1_08090 FINAL SINGLE POINT ENERGY -115.605227332206 Magnitude (Debye) : 1.75582 O 3.386452 2.256982 -2.142420 H 2.648798 2.860497 -2.321999 C 2.797726 0.965598 -2.161334 H 3.509968 0.128732 -1.961074 H 2.066412 0.897320 -1.297808 H 2.300584 0.889502 -3.118255 Methanol-30water-NPT-pos-1_08091 FINAL SINGLE POINT ENERGY -115.605451204117 Magnitude (Debye) : 1.76202 O 3.389871 2.260115 -2.140226 H 2.663789 2.879266 -2.327665 C 2.794405 0.966387 -2.156055 H 3.499131 0.126824 -1.938046 H 2.079776 0.882107 -1.305849 H 2.302300 0.889527 -3.125362 Methanol-30water-NPT-pos-1_08092 FINAL SINGLE POINT ENERGY -115.605556102301 Magnitude (Debye) : 1.76733 O 3.393370 2.263166 -2.137795 H 2.678459 2.899039 -2.333378 C 2.790956 0.966994 -2.150083 H 3.488090 0.134922 -1.921392 H 2.091925 0.868163 -1.318901 H 2.302100 0.883259 -3.132206 Methanol-30water-NPT-pos-1_08093 FINAL SINGLE POINT ENERGY -115.605393609830 Magnitude (Debye) : 1.76819 O 3.396823 2.266130 -2.135133 H 2.693584 2.917891 -2.338690 C 2.787558 0.967605 -2.144034 H 3.479091 0.151258 -1.911626 H 2.098006 0.856483 -1.332112 H 2.301510 0.871226 -3.135981 Methanol-30water-NPT-pos-1_08094 FINAL SINGLE POINT ENERGY -115.605559560041 Magnitude (Debye) : 1.76289 O 3.400090 2.268989 -2.132248 H 2.709720 2.934148 -2.343170 C 2.784314 0.968513 -2.138514 H 3.475228 0.172467 -1.908343 H 2.093654 0.847701 -1.340694 H 2.301769 0.854317 -3.134625 Methanol-30water-NPT-pos-1_08095 FINAL SINGLE POINT ENERGY -115.606700889138 Magnitude (Debye) : 1.75229 O 3.403062 2.271696 -2.129154 H 2.726807 2.946860 -2.346558 C 2.781179 0.970040 -2.133876 H 3.479626 0.194493 -1.910320 H 2.077007 0.842279 -1.342157 H 2.303542 0.833676 -3.127367 Methanol-30water-NPT-pos-1_08096 FINAL SINGLE POINT ENERGY -115.608486676118 Magnitude (Debye) : 1.73924 O 3.405668 2.274165 -2.125855 H 2.744048 2.956011 -2.348844 C 2.777970 0.972405 -2.130080 H 3.494159 0.214051 -1.915910 H 2.050008 0.840706 -1.337613 H 2.306815 0.810568 -3.114924 Methanol-30water-NPT-pos-1_08097 FINAL SINGLE POINT ENERGY -115.609802770960 Magnitude (Debye) : 1.72724 O 3.407875 2.276285 -2.122355 H 2.760055 2.962431 -2.350270 C 2.774510 0.975628 -2.126733 H 3.518213 0.229999 -1.923546 H 2.017684 0.843441 -1.330815 H 2.310966 0.786221 -3.099360 Methanol-30water-NPT-pos-1_08098 FINAL SINGLE POINT ENERGY -115.609885886322 Magnitude (Debye) : 1.71905 O 3.409667 2.277938 -2.118655 H 2.773243 2.967397 -2.351220 C 2.770793 0.979533 -2.123295 H 3.548400 0.243566 -1.932020 H 1.986069 0.850685 -1.325975 H 2.314998 0.761714 -3.083595 Methanol-30water-NPT-pos-1_08099 FINAL SINGLE POINT ENERGY -115.608959472839 Magnitude (Debye) : 1.71572 O 3.411023 2.279045 -2.114768 H 2.782370 2.972044 -2.352034 C 2.767010 0.983850 -2.119299 H 3.579623 0.257227 -1.940385 H 1.960365 0.862247 -1.326126 H 2.317948 0.737979 -3.070556 Methanol-30water-NPT-pos-1_08100 FINAL SINGLE POINT ENERGY -115.607856272152 Magnitude (Debye) : 1.71622 O 3.411898 2.279603 -2.110736 H 2.787003 2.976808 -2.352809 C 2.763449 0.988323 -2.114500 H 3.606694 0.273214 -1.947743 H 1.943975 0.877559 -1.332506 H 2.319347 0.715949 -3.062182 Methanol-30water-NPT-pos-1_08101 FINAL SINGLE POINT ENERGY -115.607159609281 Magnitude (Debye) : 1.71803 O 3.412219 2.279703 -2.106627 H 2.787636 2.981235 -2.353303 C 2.760389 0.992757 -2.108951 H 3.625601 0.292574 -1.953136 H 1.938131 0.895748 -1.344497 H 2.319486 0.696753 -3.058773 Methanol-30water-NPT-pos-1_08102 FINAL SINGLE POINT ENERGY -115.606846818048 Magnitude (Debye) : 1.71843 O 3.411900 2.279504 -2.102524 H 2.785380 2.984267 -2.353029 C 2.758050 0.997037 -2.102973 H 3.634162 0.314842 -1.955545 H 1.941774 0.915713 -1.359748 H 2.319305 0.681738 -3.059084 Methanol-30water-NPT-pos-1_08103 FINAL SINGLE POINT ENERGY -115.606512022301 Magnitude (Debye) : 1.71586 O 3.410873 2.279196 -2.098510 H 2.781439 2.984817 -2.351447 C 2.756600 1.001131 -2.097079 H 3.632295 0.338086 -1.953946 H 1.951612 0.936229 -1.374411 H 2.319995 0.672285 -3.061047 Methanol-30water-NPT-pos-1_08104 FINAL SINGLE POINT ENERGY -115.605999763986 Magnitude (Debye) : 1.71047 O 3.409127 2.278963 -2.094657 H 2.776633 2.982304 -2.348174 C 2.756145 1.005102 -2.091853 H 3.622034 0.359128 -1.947362 H 1.962695 0.956104 -1.383771 H 2.322554 0.669494 -3.062610 Methanol-30water-NPT-pos-1_08105 FINAL SINGLE POINT ENERGY -115.605881053193 Magnitude (Debye) : 1.70333 O 3.406719 2.278950 -2.091013 H 2.771143 2.976913 -2.343119 C 2.756668 1.009092 -2.087786 H 3.607161 0.374007 -1.934918 H 1.969985 0.974379 -1.383657 H 2.327496 0.673934 -3.062344 Methanol-30water-NPT-pos-1_08106 FINAL SINGLE POINT ENERGY -115.606788927772 Magnitude (Debye) : 1.69519 O 3.403766 2.279248 -2.087594 H 2.764507 2.969568 -2.336512 C 2.757934 1.013276 -2.085083 H 3.592097 0.378914 -1.915960 H 1.970676 0.990452 -1.372408 H 2.334721 0.685487 -3.059740 Methanol-30water-NPT-pos-1_08107 FINAL SINGLE POINT ENERGY -115.608472416258 Magnitude (Debye) : 1.68634 O 3.400422 2.279893 -2.084387 H 2.755873 2.961625 -2.328806 C 2.759544 1.017768 -2.083539 H 3.579977 0.371637 -1.890341 H 1.965587 1.004021 -1.351994 H 2.343531 0.703306 -3.055304 Methanol-30water-NPT-pos-1_08108 FINAL SINGLE POINT ENERGY -115.609828107818 Magnitude (Debye) : 1.67787 O 3.396849 2.280892 -2.081358 H 2.744440 2.954368 -2.320485 C 2.761152 1.022529 -2.082584 H 3.570943 0.352902 -1.858853 H 1.958237 1.014936 -1.327134 H 2.352756 0.725868 -3.050473 Methanol-30water-NPT-pos-1_08109 FINAL SINGLE POINT ENERGY -115.609951612832 Magnitude (Debye) : 1.67201 O 3.393186 2.282262 -2.078473 H 2.729948 2.948516 -2.311842 C 2.762622 1.027347 -2.081473 H 3.562236 0.326450 -1.823479 H 1.952667 1.023146 -1.303274 H 2.361007 0.751189 -3.047249 Methanol-30water-NPT-pos-1_08110 FINAL SINGLE POINT ENERGY -115.608960628305 Magnitude (Debye) : 1.67103 O 3.389529 2.284054 -2.075704 H 2.712956 2.943972 -2.302859 C 2.763993 1.031901 -2.079495 H 3.550040 0.297637 -1.787115 H 1.951802 1.028726 -1.284956 H 2.367051 0.777169 -3.047460 Methanol-30water-NPT-pos-1_08111 FINAL SINGLE POINT ENERGY -115.607738616929 Magnitude (Debye) : 1.67615 O 3.385927 2.286356 -2.073034 H 2.694742 2.939998 -2.293248 C 2.765327 1.035861 -2.076161 H 3.531429 0.271671 -1.752922 H 1.956785 1.031915 -1.275037 H 2.370219 0.801988 -3.051808 Methanol-30water-NPT-pos-1_08112 FINAL SINGLE POINT ENERGY -115.606934416625 Magnitude (Debye) : 1.68739 O 3.382399 2.289260 -2.070446 H 2.676867 2.935672 -2.282625 C 2.766622 1.038954 -2.071319 H 3.505364 0.252387 -1.723686 H 1.966874 1.033134 -1.274431 H 2.370650 0.824329 -3.059265 Methanol-30water-NPT-pos-1_08113 FINAL SINGLE POINT ENERGY -115.606496432586 Magnitude (Debye) : 1.70396 O 3.378963 2.292832 -2.067922 H 2.660660 2.930372 -2.270697 C 2.767807 1.041023 -2.065172 H 3.472903 0.241656 -1.701369 H 1.979519 1.032974 -1.282070 H 2.369185 0.843344 -3.067307 Methanol-30water-NPT-pos-1_08114 FINAL SINGLE POINT ENERGY -115.605897186392 Magnitude (Debye) : 1.72443 O 3.375657 2.297086 -2.065432 H 2.646854 2.924087 -2.257395 C 2.768776 1.042073 -2.058208 H 3.437060 0.239132 -1.686816 H 1.990582 1.032169 -1.295034 H 2.366990 0.858474 -3.072857 Methanol-30water-NPT-pos-1_08115 FINAL SINGLE POINT ENERGY -115.604803601997 Magnitude (Debye) : 1.74648 O 3.372544 2.301976 -2.062943 H 2.635443 2.917489 -2.242909 C 2.769420 1.042307 -2.051084 H 3.402450 0.242229 -1.679584 H 1.994999 1.031528 -1.309149 H 2.365136 0.869300 -3.073357 Methanol-30water-NPT-pos-1_08116 FINAL SINGLE POINT ENERGY -115.603752419394 Magnitude (Debye) : 1.76714 O 3.369701 2.307393 -2.060410 H 2.625798 2.911757 -2.227622 C 2.769584 1.042106 -2.044439 H 3.374570 0.246553 -1.677988 H 1.988278 1.031823 -1.320375 H 2.364305 0.875488 -3.067516 Methanol-30water-NPT-pos-1_08117 FINAL SINGLE POINT ENERGY -115.603675375836 Magnitude (Debye) : 1.78379 O 3.367182 2.313184 -2.057785 H 2.617022 2.908225 -2.211979 C 2.769017 1.041942 -2.038665 H 3.358435 0.247290 -1.679618 H 1.968630 1.033641 -1.326659 H 2.364638 0.876796 -3.055657 Methanol-30water-NPT-pos-1_08118 FINAL SINGLE POINT ENERGY -115.604688811202 Magnitude (Debye) : 1.79565 O 3.364995 2.319182 -2.055027 H 2.608438 2.907931 -2.196330 C 2.767416 1.042181 -2.033739 H 3.356702 0.241603 -1.682412 H 1.938300 1.037223 -1.328877 H 2.365740 0.873091 -3.039712 Methanol-30water-NPT-pos-1_08119 FINAL SINGLE POINT ENERGY -115.605755968282 Magnitude (Debye) : 1.80409 O 3.363075 2.325230 -2.052111 H 2.600010 2.911268 -2.180834 C 2.764581 1.042922 -2.029250 H 3.368387 0.230585 -1.685584 H 1.902761 1.042394 -1.329906 H 2.366825 0.864362 -3.022849 Methanol-30water-NPT-pos-1_08120 FINAL SINGLE POINT ENERGY -115.605951886390 Magnitude (Debye) : 1.81161 O 3.361292 2.331200 -2.049038 H 2.592440 2.917908 -2.165450 C 2.760511 1.044008 -2.024624 H 3.389377 0.218797 -1.689542 H 1.868505 1.048640 -1.332826 H 2.367033 0.850773 -3.008628 Methanol-30water-NPT-pos-1_08121 FINAL SINGLE POINT ENERGY -115.605555240718 Magnitude (Debye) : 1.82017 O 3.359476 2.336990 -2.045827 H 2.586875 2.927043 -2.150031 C 2.755373 1.045187 -2.019402 H 3.414281 0.211855 -1.695005 H 1.841083 1.055284 -1.339661 H 2.365879 0.832794 -2.999761 Methanol-30water-NPT-pos-1_08122 FINAL SINGLE POINT ENERGY -115.605442500336 Magnitude (Debye) : 1.83008 O 3.357458 2.342508 -2.042511 H 2.584399 2.937789 -2.134438 C 2.749394 1.046247 -2.013430 H 3.438155 0.214225 -1.702266 H 1.824048 1.061643 -1.350941 H 2.363637 0.811393 -2.996994 Methanol-30water-NPT-pos-1_08123 FINAL SINGLE POINT ENERGY -115.606031534952 Magnitude (Debye) : 1.83997 O 3.355106 2.347662 -2.039131 H 2.585587 2.949521 -2.118627 C 2.742815 1.047082 -2.006906 H 3.457469 0.228165 -1.710919 H 1.818521 1.067127 -1.365693 H 2.361346 0.788106 -2.998869 Methanol-30water-NPT-pos-1_08124 FINAL SINGLE POINT ENERGY -115.606876815867 Magnitude (Debye) : 1.84743 O 3.352346 2.352361 -2.035727 H 2.590290 2.962043 -2.102674 C 2.735903 1.047704 -2.000310 H 3.470512 0.253501 -1.719888 H 1.823011 1.071293 -1.381522 H 2.360403 0.764885 -3.002518 Methanol-30water-NPT-pos-1_08125 FINAL SINGLE POINT ENERGY -115.607168717561 Magnitude (Debye) : 1.85015 O 3.349164 2.356520 -2.032343 H 2.597676 2.975570 -2.086753 C 2.728978 1.048253 -1.994282 H 3.477576 0.287733 -1.727537 H 1.833458 1.073866 -1.394788 H 2.362013 0.743754 -3.004896 Methanol-30water-NPT-pos-1_08126 FINAL SINGLE POINT ENERGY -115.606609530296 Magnitude (Debye) : 1.84651 O 3.345583 2.360082 -2.029019 H 2.606513 2.990521 -2.071062 C 2.722386 1.048995 -1.989486 H 3.480950 0.326372 -1.731826 H 1.843950 1.074747 -1.401136 H 2.366797 0.726453 -3.003750 Methanol-30water-NPT-pos-1_08127 FINAL SINGLE POINT ENERGY -115.606025803584 Magnitude (Debye) : 1.83533 O 3.341637 2.363027 -2.025794 H 2.615592 3.007199 -2.055767 C 2.716385 1.050286 -1.986449 H 3.484435 0.363759 -1.730568 H 1.848749 1.073940 -1.396786 H 2.374649 0.714167 -2.998128 Methanol-30water-NPT-pos-1_08128 FINAL SINGLE POINT ENERGY -115.606457701684 Magnitude (Debye) : 1.81567 O 3.337343 2.365392 -2.022706 H 2.624131 3.025457 -2.040956 C 2.711013 1.052475 -1.985350 H 3.491875 0.394665 -1.721930 H 1.845278 1.071438 -1.380395 H 2.384766 0.707361 -2.988533 Methanol-30water-NPT-pos-1_08129 FINAL SINGLE POINT ENERGY -115.607597240515 Magnitude (Debye) : 1.78748 O 3.332688 2.367264 -2.019793 H 2.631941 3.044539 -2.026654 C 2.706136 1.055767 -1.985884 H 3.504889 0.416264 -1.705150 H 1.835708 1.067177 -1.354135 H 2.395803 0.705697 -2.976856 Methanol-30water-NPT-pos-1_08130 FINAL SINGLE POINT ENERGY -115.608107128990 Magnitude (Debye) : 1.75313 O 3.327644 2.368768 -2.017086 H 2.639264 3.063184 -2.012853 C 2.701665 1.060145 -1.987316 H 3.521447 0.429048 -1.681101 H 1.825420 1.061145 -1.322808 H 2.406121 0.708085 -2.966048 Methanol-30water-NPT-pos-1_08131 FINAL SINGLE POINT ENERGY -115.607434375548 Magnitude (Debye) : 1.71735 O 3.322195 2.370041 -2.014609 H 2.646410 3.079976 -1.999537 C 2.697694 1.065419 -1.988713 H 3.536801 0.435843 -1.652167 H 1.820042 1.053527 -1.291895 H 2.414137 0.712957 -2.959352 Methanol-30water-NPT-pos-1_08132 FINAL SINGLE POINT ENERGY -115.606413048210 Magnitude (Debye) : 1.68514 O 3.316351 2.371203 -2.012379 H 2.653408 3.093743 -1.986679 C 2.694429 1.071326 -1.989237 H 3.545812 0.439984 -1.621528 H 1.823404 1.044749 -1.266009 H 2.418753 0.718820 -2.959026 Methanol-30water-NPT-pos-1_08133 FINAL SINGLE POINT ENERGY -115.606086459752 Magnitude (Debye) : 1.65985 O 3.310169 2.372345 -2.010406 H 2.659816 3.103847 -1.974231 C 2.692064 1.077582 -1.988369 H 3.544823 0.444044 -1.592361 H 1.836810 1.035428 -1.248117 H 2.419684 0.724836 -2.965110 Methanol-30water-NPT-pos-1_08134 FINAL SINGLE POINT ENERGY -115.606590936776 Magnitude (Debye) : 1.64268 O 3.303752 2.373532 -2.008697 H 2.664740 3.110301 -1.962120 C 2.690724 1.083913 -1.986009 H 3.532473 0.449334 -1.567293 H 1.858963 1.026289 -1.239222 H 2.417471 0.731044 -2.975143 Methanol-30water-NPT-pos-1_08135 FINAL SINGLE POINT ENERGY -115.607160887248 Magnitude (Debye) : 1.63322 O 3.297236 2.374809 -2.007258 H 2.667020 3.113657 -1.950238 C 2.690467 1.090084 -1.982430 H 3.509884 0.455803 -1.548068 H 1.886094 1.018073 -1.238198 H 2.413162 0.738067 -2.985145 Methanol-30water-NPT-pos-1_08136 FINAL SINGLE POINT ENERGY -115.606926243966 Magnitude (Debye) : 1.62983 O 3.290777 2.376224 -2.006093 H 2.665535 3.114714 -1.938454 C 2.691306 1.095963 -1.978169 H 3.480541 0.462062 -1.535334 H 1.912331 1.011432 -1.241873 H 2.407882 0.746590 -2.991152 Methanol-30water-NPT-pos-1_08137 FINAL SINGLE POINT ENERGY -115.605904532868 Magnitude (Debye) : 1.62988 O 3.284517 2.377844 -2.005203 H 2.659559 3.114110 -1.926643 C 2.693195 1.101546 -1.973876 H 3.449849 0.465545 -1.528572 H 1.930781 1.006872 -1.245760 H 2.402501 0.756953 -2.990443 Methanol-30water-NPT-pos-1_08138 FINAL SINGLE POINT ENERGY -115.605217091710 Magnitude (Debye) : 1.63022 O 3.278571 2.379768 -2.004582 H 2.649014 3.112000 -1.914727 C 2.695953 1.106937 -1.970096 H 3.424005 0.463101 -1.526317 H 1.935767 1.004817 -1.245903 H 2.397433 0.768953 -2.982197 Methanol-30water-NPT-pos-1_08139 FINAL SINGLE POINT ENERGY -115.605741752618 Magnitude (Debye) : 1.62856 O 3.273008 2.382114 -2.004215 H 2.634518 3.108012 -1.902707 C 2.699232 1.112238 -1.967000 H 3.408034 0.452297 -1.526929 H 1.925504 1.005790 -1.241150 H 2.392535 0.781828 -2.967668 Methanol-30water-NPT-pos-1_08140 FINAL SINGLE POINT ENERGY -115.606832336144 Magnitude (Debye) : 1.62516 O 3.267860 2.384993 -2.004080 H 2.617175 3.101485 -1.890659 C 2.702603 1.117415 -1.964264 H 3.403763 0.433064 -1.529633 H 1.903087 1.010408 -1.233827 H 2.387136 0.794342 -2.949947 Methanol-30water-NPT-pos-1_08141 FINAL SINGLE POINT ENERGY -115.607278397567 Magnitude (Debye) : 1.62331 O 3.263130 2.388478 -2.004144 H 2.598238 3.091865 -1.878698 C 2.705721 1.122243 -1.961223 H 3.409304 0.408354 -1.534939 H 1.874818 1.019105 -1.228060 H 2.380234 0.805036 -2.933199 Methanol-30water-NPT-pos-1_08142 FINAL SINGLE POINT ENERGY -115.606904765005 Magnitude (Debye) : 1.62756 O 3.258805 2.392585 -2.004372 H 2.578797 3.079047 -1.866943 C 2.708397 1.126386 -1.957216 H 3.420468 0.383083 -1.544022 H 1.847578 1.031840 -1.227554 H 2.370935 0.812665 -2.921279 Methanol-30water-NPT-pos-1_08143 FINAL SINGLE POINT ENERGY -115.606483657604 Magnitude (Debye) : 1.64142 O 3.254876 2.397270 -2.004734 H 2.559594 3.063537 -1.855482 C 2.710531 1.129501 -1.951888 H 3.432754 0.362287 -1.557780 H 1.826960 1.048038 -1.234363 H 2.359017 0.816708 -2.916135 Methanol-30water-NPT-pos-1_08144 FINAL SINGLE POINT ENERGY -115.606614982405 Magnitude (Debye) : 1.66611 O 3.251334 2.402439 -2.005205 H 2.540998 3.046390 -1.844354 C 2.712055 1.131321 -1.945325 H 3.442674 0.349752 -1.576302 H 1.816370 1.066704 -1.248589 H 2.345277 0.817632 -2.916982 Methanol-30water-NPT-pos-1_08145 FINAL SINGLE POINT ENERGY -115.607121068651 Magnitude (Debye) : 1.70029 O 3.248172 2.407975 -2.005774 H 2.523138 3.028959 -1.833568 C 2.712926 1.131710 -1.938001 H 3.448322 0.347344 -1.598751 H 1.816624 1.086564 -1.268430 H 2.331354 0.816670 -2.920913 Methanol-30water-NPT-pos-1_08146 FINAL SINGLE POINT ENERGY -115.607209560618 Magnitude (Debye) : 1.74023 O 3.245376 2.413756 -2.006437 H 2.506126 3.012568 -1.823164 C 2.713172 1.130713 -1.930641 H 3.449569 0.354788 -1.623476 H 1.825743 1.106220 -1.290308 H 2.319154 0.815304 -2.924387 Methanol-30water-NPT-pos-1_08147 FINAL SINGLE POINT ENERGY -115.606189349814 Magnitude (Debye) : 1.78068 O 3.242910 2.419680 -2.007194 H 2.490286 2.998238 -1.813275 C 2.712931 1.128571 -1.924075 H 3.448108 0.369666 -1.648193 H 1.839080 1.124310 -1.309172 H 2.310255 0.814794 -2.924562 Methanol-30water-NPT-pos-1_08148 FINAL SINGLE POINT ENERGY -115.604368666938 Magnitude (Debye) : 1.81651 O 3.240718 2.425667 -2.008045 H 2.476237 2.986613 -1.804153 C 2.712408 1.125706 -1.919095 H 3.447263 0.387753 -1.670271 H 1.850434 1.139692 -1.319399 H 2.305518 0.815911 -2.920006 Methanol-30water-NPT-pos-1_08149 FINAL SINGLE POINT ENERGY -115.603170934289 Magnitude (Debye) : 1.84387 O 3.238726 2.431654 -2.008991 H 2.464772 2.978050 -1.796123 C 2.711743 1.122641 -1.916256 H 3.451158 0.404044 -1.687180 H 1.854739 1.151519 -1.316636 H 2.304915 0.818846 -2.910893 Methanol-30water-NPT-pos-1_08150 FINAL SINGLE POINT ENERGY -115.603543006472 Magnitude (Debye) : 1.86050 O 3.236850 2.437574 -2.010020 H 2.456585 2.972776 -1.789485 C 2.710891 1.119855 -1.915660 H 3.462946 0.414640 -1.697102 H 1.851234 1.159098 -1.299887 H 2.307521 0.823200 -2.898904 Methanol-30water-NPT-pos-1_08151 FINAL SINGLE POINT ENERGY -115.604695838270 Magnitude (Debye) : 1.86631 O 3.235006 2.443332 -2.011115 H 2.452006 2.971033 -1.784430 C 2.709712 1.117643 -1.916893 H 3.482805 0.418639 -1.699468 H 1.844119 1.161708 -1.272028 H 2.311660 0.828044 -2.886919 Methanol-30water-NPT-pos-1_08152 FINAL SINGLE POINT ENERGY -115.605366982246 Magnitude (Debye) : 1.86393 O 3.233124 2.448807 -2.012252 H 2.450859 2.973127 -1.780986 C 2.708194 1.116074 -1.919189 H 3.507450 0.418387 -1.695064 H 1.839938 1.158692 -1.238241 H 2.315271 0.832108 -2.878366 Methanol-30water-NPT-pos-1_08153 FINAL SINGLE POINT ENERGY -115.605462542742 Magnitude (Debye) : 1.85773 O 3.231152 2.453861 -2.013411 H 2.452542 2.979375 -1.779035 C 2.706529 1.115070 -1.921729 H 3.531701 0.417856 -1.685649 H 1.844458 1.149712 -1.203948 H 2.316493 0.834160 -2.876071 Methanol-30water-NPT-pos-1_08154 FINAL SINGLE POINT ENERGY -115.605796571287 Magnitude (Debye) : 1.85167 O 3.229050 2.458357 -2.014575 H 2.456277 2.989941 -1.778397 C 2.705004 1.114504 -1.923902 H 3.550632 0.420708 -1.673403 H 1.860996 1.134913 -1.173469 H 2.314336 0.833495 -2.880878 Methanol-30water-NPT-pos-1_08155 FINAL SINGLE POINT ENERGY -115.606851330904 Magnitude (Debye) : 1.84738 O 3.226784 2.462187 -2.015735 H 2.461437 3.004627 -1.778931 C 2.703893 1.114257 -1.925446 H 3.560991 0.429186 -1.660488 H 1.889999 1.114935 -1.149398 H 2.309013 0.830227 -2.890951 Methanol-30water-NPT-pos-1_08156 FINAL SINGLE POINT ENERGY -115.608208355434 Magnitude (Debye) : 1.84370 O 3.224314 2.465288 -2.016882 H 2.467771 3.022730 -1.780607 C 2.703405 1.114255 -1.926446 H 3.561807 0.443780 -1.648784 H 1.929173 1.090822 -1.132314 H 2.301704 0.825176 -2.902413 Methanol-30water-NPT-pos-1_08157 FINAL SINGLE POINT ENERGY -115.608931608814 Magnitude (Debye) : 1.83732 O 3.221599 2.467653 -2.018017 H 2.475397 3.043058 -1.783509 C 2.703698 1.114498 -1.927236 H 3.554593 0.463225 -1.639722 H 1.973883 1.063876 -1.120657 H 2.293941 0.819455 -2.910881 Methanol-30water-NPT-pos-1_08158 FINAL SINGLE POINT ENERGY -115.608423663472 Magnitude (Debye) : 1.82418 O 3.218613 2.469324 -2.019148 H 2.484579 3.064148 -1.787761 C 2.704865 1.115094 -1.928273 H 3.543274 0.484680 -1.634169 H 2.017975 1.035455 -1.111036 H 2.287013 0.814058 -2.912901 Methanol-30water-NPT-pos-1_08159 FINAL SINGLE POINT ENERGY -115.607122029478 Magnitude (Debye) : 1.80099 O 3.215353 2.470372 -2.020288 H 2.495390 3.084569 -1.793408 C 2.706888 1.116247 -1.929975 H 3.533624 0.504209 -1.632414 H 2.055333 1.006804 -1.099434 H 2.281592 0.809592 -2.906806 Methanol-30water-NPT-pos-1_08160 FINAL SINGLE POINT ENERGY -115.606167724672 Magnitude (Debye) : 1.76651 O 3.211845 2.470868 -2.021459 H 2.507453 3.103210 -1.800324 C 2.709604 1.118177 -1.932488 H 3.531709 0.517886 -1.634395 H 2.081945 0.979089 -1.083357 H 2.277535 0.806138 -2.893040 Methanol-30water-NPT-pos-1_08161 FINAL SINGLE POINT ENERGY -115.606010103377 Magnitude (Debye) : 1.72260 O 3.208144 2.470859 -2.022680 H 2.519859 3.119467 -1.808184 C 2.712800 1.120979 -1.935505 H 3.541419 0.523427 -1.640258 H 2.097247 0.953614 -1.063559 H 2.273852 0.803225 -2.874103 Methanol-30water-NPT-pos-1_08162 FINAL SINGLE POINT ENERGY -115.605998400607 Magnitude (Debye) : 1.67448 O 3.204329 2.470375 -2.023973 H 2.531313 3.133228 -1.816500 C 2.716401 1.124522 -1.938305 H 3.562524 0.521385 -1.650816 H 2.103660 0.931879 -1.043655 H 2.268886 0.799923 -2.854010 Methanol-30water-NPT-pos-1_08163 FINAL SINGLE POINT ENERGY -115.605619210342 Magnitude (Debye) : 1.62934 O 3.200492 2.469434 -2.025359 H 2.540464 3.144672 -1.824740 C 2.720540 1.128474 -1.940032 H 3.590976 0.514773 -1.667327 H 2.104969 0.915329 -1.028103 H 2.260844 0.795205 -2.837048 Methanol-30water-NPT-pos-1_08164 FINAL SINGLE POINT ENERGY -115.605237272985 Magnitude (Debye) : 1.59343 O 3.196718 2.468074 -2.026857 H 2.546280 3.153931 -1.832461 C 2.725424 1.132407 -1.940064 H 3.621044 0.507510 -1.690766 H 2.104867 0.905012 -1.020354 H 2.248663 0.788562 -2.826005 Methanol-30water-NPT-pos-1_08165 FINAL SINGLE POINT ENERGY -115.605389941044 Magnitude (Debye) : 1.56957 O 3.193079 2.466375 -2.028482 H 2.548300 3.160814 -1.839409 C 2.731167 1.135880 -1.938234 H 3.647433 0.502989 -1.721285 H 2.106153 0.901383 -1.021945 H 2.232763 0.780557 -2.820877 Methanol-30water-NPT-pos-1_08166 FINAL SINGLE POINT ENERGY -115.606118272365 Magnitude (Debye) : 1.55672 O 3.189626 2.464472 -2.030242 H 2.546629 3.164761 -1.845523 C 2.737723 1.138493 -1.934839 H 3.666460 0.503342 -1.758102 H 2.110381 0.904216 -1.032261 H 2.215037 0.772803 -2.819139 Methanol-30water-NPT-pos-1_08167 FINAL SINGLE POINT ENERGY -115.606994094233 Magnitude (Debye) : 1.55168 O 3.186408 2.462547 -2.032153 H 2.541721 3.165050 -1.850865 C 2.744930 1.139957 -1.930498 H 3.676485 0.509211 -1.799658 H 2.117727 0.912587 -1.048560 H 2.198073 0.767368 -2.817291 Methanol-30water-NPT-pos-1_08168 FINAL SINGLE POINT ENERGY -115.607507097463 Magnitude (Debye) : 1.55145 O 3.183478 2.460800 -2.034230 H 2.534068 3.161131 -1.855532 C 2.752576 1.140150 -1.925982 H 3.678027 0.519724 -1.843874 H 2.127010 0.924911 -1.066231 H 2.184183 0.766058 -2.812422 Methanol-30water-NPT-pos-1_08169 FINAL SINGLE POINT ENERGY -115.607397355969 Magnitude (Debye) : 1.55475 O 3.180895 2.459418 -2.036488 H 2.523957 3.152893 -1.859586 C 2.760429 1.139140 -1.922053 H 3.673688 0.532588 -1.888460 H 2.136092 0.939151 -1.079547 H 2.174729 0.769959 -2.803049 Methanol-30water-NPT-pos-1_08170 FINAL SINGLE POINT ENERGY -115.606928554535 Magnitude (Debye) : 1.56205 O 3.178722 2.458546 -2.038933 H 2.511388 3.140754 -1.863036 C 2.768209 1.137153 -1.919292 H 3.667743 0.544425 -1.931244 H 2.142952 0.953263 -1.083269 H 2.169801 0.779262 -2.789333 Methanol-30water-NPT-pos-1_08171 FINAL SINGLE POINT ENERGY -115.606606949560 Magnitude (Debye) : 1.57423 O 3.177018 2.458284 -2.041561 H 2.496186 3.125543 -1.865866 C 2.775566 1.134492 -1.917912 H 3.665032 0.551593 -1.970469 H 2.147219 0.965722 -1.074752 H 2.168155 0.793266 -2.772930 Methanol-30water-NPT-pos-1_08172 FINAL SINGLE POINT ENERGY -115.606546139510 Magnitude (Debye) : 1.59117 O 3.175828 2.458681 -2.044355 H 2.478264 3.108203 -1.868105 C 2.782163 1.131423 -1.917699 H 3.669048 0.551491 -2.004865 H 2.150998 0.975725 -1.055118 H 2.167408 0.810514 -2.756584 Methanol-30water-NPT-pos-1_08173 FINAL SINGLE POINT ENERGY -115.606485786598 Magnitude (Debye) : 1.61168 O 3.175163 2.459745 -2.047278 H 2.457937 3.089459 -1.869892 C 2.787845 1.128091 -1.918148 H 3.680171 0.543739 -2.033471 H 2.158083 0.982964 -1.028451 H 2.164594 0.829096 -2.743394 Methanol-30water-NPT-pos-1_08174 FINAL SINGLE POINT ENERGY -115.606269432629 Magnitude (Debye) : 1.63459 O 3.174984 2.461444 -2.050275 H 2.436111 3.069663 -1.871510 C 2.792710 1.124508 -1.918729 H 3.695513 0.530270 -2.055467 H 2.172290 0.987295 -0.999856 H 2.157121 0.847126 -2.735692 Methanol-30water-NPT-pos-1_08175 FINAL SINGLE POINT ENERGY -115.606134327580 Magnitude (Debye) : 1.65932 O 3.175209 2.463718 -2.053281 H 2.414210 3.048880 -1.873358 C 2.797003 1.120602 -1.919106 H 3.710490 0.514282 -2.070268 H 2.196181 0.988586 -0.973840 H 2.143868 0.863249 -2.733875 Methanol-30water-NPT-pos-1_08176 FINAL SINGLE POINT ENERGY -115.606375114143 Magnitude (Debye) : 1.68602 O 3.175734 2.466473 -2.056237 H 2.393857 3.027163 -1.875862 C 2.800952 1.116287 -1.919219 H 3.720751 0.498965 -2.077767 H 2.230571 0.986708 -0.953445 H 2.125726 0.876842 -2.735968 Methanol-30water-NPT-pos-1_08177 FINAL SINGLE POINT ENERGY -115.607057913105 Magnitude (Debye) : 1.71520 O 3.176457 2.469575 -2.059092 H 2.376439 3.004821 -1.879360 C 2.804695 1.111536 -1.919238 H 3.723439 0.486651 -2.078517 H 2.274537 0.981577 -0.939877 H 2.105181 0.887818 -2.738351 Methanol-30water-NPT-pos-1_08178 FINAL SINGLE POINT ENERGY -115.607919933668 Magnitude (Debye) : 1.74722 O 3.177297 2.472851 -2.061812 H 2.362706 2.982602 -1.884032 C 2.808287 1.106411 -1.919450 H 3.717757 0.478415 -2.073778 H 2.325665 0.973171 -0.932366 H 2.085239 0.896264 -2.737130 Methanol-30water-NPT-pos-1_08179 FINAL SINGLE POINT ENERGY -115.608461172080 Magnitude (Debye) : 1.78145 O 3.178207 2.476091 -2.064378 H 2.352590 2.961707 -1.889865 C 2.811734 1.101096 -1.920152 H 3.705159 0.473920 -2.065486 H 2.380470 0.961547 -0.928289 H 2.068415 0.902182 -2.729295 Methanol-30water-NPT-pos-1_08180 FINAL SINGLE POINT ENERGY -115.608283546573 Magnitude (Debye) : 1.81558 O 3.179182 2.479074 -2.066787 H 2.345304 2.943635 -1.896670 C 2.814997 1.095888 -1.921566 H 3.689229 0.471449 -2.056144 H 2.435072 0.946889 -0.923816 H 2.056062 0.905391 -2.713376 Methanol-30water-NPT-pos-1_08181 FINAL SINGLE POINT ENERGY -115.607469076948 Magnitude (Debye) : 1.84563 O 3.180243 2.481590 -2.069054 H 2.339755 2.929847 -1.904180 C 2.818010 1.091160 -1.923724 H 3.675016 0.468295 -2.048562 H 2.486067 0.929627 -0.915342 H 2.048033 0.905525 -2.689656 Methanol-30water-NPT-pos-1_08182 FINAL SINGLE POINT ENERGY -115.606517746487 Magnitude (Debye) : 1.86714 O 3.181397 2.483465 -2.071197 H 2.335120 2.921382 -1.912164 C 2.820751 1.087265 -1.926364 H 3.667464 0.461773 -2.045428 H 2.531282 0.910592 -0.901267 H 2.042580 0.902069 -2.660093 Methanol-30water-NPT-pos-1_08183 FINAL SINGLE POINT ENERGY -115.605769666619 Magnitude (Debye) : 1.87698 O 3.182613 2.484564 -2.073231 H 2.331318 2.918603 -1.920516 C 2.823378 1.084401 -1.928929 H 3.669254 0.450706 -2.048798 H 2.569947 0.891058 -0.882907 H 2.036631 0.894437 -2.627890 Methanol-30water-NPT-pos-1_08184 FINAL SINGLE POINT ENERGY -115.605243061063 Magnitude (Debye) : 1.87467 O 3.183808 2.484794 -2.075165 H 2.329080 2.921174 -1.929263 C 2.826294 1.082534 -1.930733 H 3.679460 0.436387 -2.059773 H 2.602305 0.872562 -0.863763 H 2.026718 0.882152 -2.596520 Methanol-30water-NPT-pos-1_08185 FINAL SINGLE POINT ENERGY -115.605036929420 Magnitude (Debye) : 1.86203 O 3.184873 2.484095 -2.077009 H 2.329582 2.928266 -1.938493 C 2.830000 1.081429 -1.931218 H 3.694221 0.422096 -2.078478 H 2.629085 0.856577 -0.847863 H 2.010632 0.865199 -2.568306 Methanol-30water-NPT-pos-1_08186 FINAL SINGLE POINT ENERGY -115.605312502619 Magnitude (Debye) : 1.84171 O 3.185709 2.482425 -2.078778 H 2.333858 2.938863 -1.948259 C 2.834826 1.080754 -1.930146 H 3.708691 0.411644 -2.104267 H 2.651159 0.844221 -0.838326 H 1.988961 0.844405 -2.543377 Methanol-30water-NPT-pos-1_08187 FINAL SINGLE POINT ENERGY -115.606053561567 Magnitude (Debye) : 1.81597 O 3.186254 2.479750 -2.080491 H 2.342297 2.952048 -1.958498 C 2.840786 1.080179 -1.927607 H 3.718747 0.408084 -2.135970 H 2.669412 0.836087 -0.836593 H 1.965154 0.821522 -2.519954 Methanol-30water-NPT-pos-1_08188 FINAL SINGLE POINT ENERGY -115.607164729584 Magnitude (Debye) : 1.78675 O 3.186500 2.476045 -2.082169 H 2.354443 2.967169 -1.969011 C 2.847630 1.079449 -1.923916 H 3.721859 0.413045 -2.172142 H 2.684701 0.832160 -0.842150 H 1.943980 0.798843 -2.495695 Methanol-30water-NPT-pos-1_08189 FINAL SINGLE POINT ENERGY -115.608397120155 Magnitude (Debye) : 1.75624 O 3.186496 2.471310 -2.083840 H 2.369148 2.983860 -1.979500 C 2.854983 1.078443 -1.919496 H 3.717389 0.426534 -2.211297 H 2.697876 0.831809 -0.852538 H 1.929652 0.778632 -2.468941 Methanol-30water-NPT-pos-1_08190 FINAL SINGLE POINT ENERGY -115.609330879870 Magnitude (Debye) : 1.72697 O 3.186334 2.465602 -2.085539 H 2.385007 3.001877 -1.989630 C 2.862458 1.077199 -1.914798 H 3.706567 0.446979 -2.252140 H 2.709819 0.833843 -0.863684 H 1.924573 0.762643 -2.439283 Methanol-30water-NPT-pos-1_08191 FINAL SINGLE POINT ENERGY -115.609547034564 Magnitude (Debye) : 1.70079 O 3.186120 2.459051 -2.087307 H 2.400898 3.020809 -1.999105 C 2.869714 1.075892 -1.910209 H 3.692207 0.471496 -2.293770 H 2.721517 0.836724 -0.870759 H 1.928795 0.751855 -2.407592 Methanol-30water-NPT-pos-1_08192 FINAL SINGLE POINT ENERGY -115.608928232061 Magnitude (Debye) : 1.67775 O 3.185936 2.451864 -2.089172 H 2.416316 3.039823 -2.007711 C 2.876506 1.074771 -1.905948 H 3.677996 0.496472 -2.335689 H 2.734183 0.838938 -0.869725 H 1.939934 0.746345 -2.375760 Methanol-30water-NPT-pos-1_08193 FINAL SINGLE POINT ENERGY -115.607665218981 Magnitude (Debye) : 1.65559 O 3.185833 2.444312 -2.091152 H 2.431343 3.057637 -2.015320 C 2.882747 1.074049 -1.901976 H 3.667299 0.518507 -2.377477 H 2.749337 0.839445 -0.859071 H 1.953534 0.745321 -2.346286 Methanol-30water-NPT-pos-1_08194 FINAL SINGLE POINT ENERGY -115.606078627323 Magnitude (Debye) : 1.63078 O 3.185844 2.436693 -2.093246 H 2.446274 3.072773 -2.021855 C 2.888542 1.073805 -1.898036 H 3.661837 0.535377 -2.418152 H 2.768656 0.837892 -0.840580 H 1.964094 0.747369 -2.321628 Methanol-30water-NPT-pos-1_08195 FINAL SINGLE POINT ENERGY -115.604552536960 Magnitude (Debye) : 1.60069 O 3.186011 2.429285 -2.095444 H 2.461179 3.083967 -2.027240 C 2.894134 1.073939 -1.893828 H 3.661070 0.546442 -2.455711 H 2.793567 0.834498 -0.818511 H 1.966913 0.751011 -2.303352 Methanol-30water-NPT-pos-1_08196 FINAL SINGLE POINT ENERGY -115.603399058792 Magnitude (Debye) : 1.56514 O 3.186391 2.422306 -2.097726 H 2.475588 3.090542 -2.031363 C 2.899714 1.074189 -1.889189 H 3.662732 0.552255 -2.487364 H 2.824808 0.829753 -0.797897 H 1.960160 0.755404 -2.291370 Methanol-30water-NPT-pos-1_08197 FINAL SINGLE POINT ENERGY -115.602680397851 Magnitude (Debye) : 1.52674 O 3.187061 2.415893 -2.100065 H 2.488453 3.092582 -2.034063 C 2.905280 1.074199 -1.884151 H 3.664003 0.553810 -2.510326 H 2.862232 0.824158 -0.783057 H 1.945721 0.760627 -2.283824 Methanol-30water-NPT-pos-1_08198 FINAL SINGLE POINT ENERGY -115.602446139500 Magnitude (Debye) : 1.49033 O 3.188114 2.410111 -2.102433 H 2.498363 3.090831 -2.035149 C 2.910640 1.073624 -1.878893 H 3.662551 0.551938 -2.522636 H 2.904893 0.818081 -0.776730 H 1.928066 0.767326 -2.277809 Methanol-30water-NPT-pos-1_08199 FINAL SINGLE POINT ENERGY -115.602830867223 Magnitude (Debye) : 1.46203 O 3.189651 2.404995 -2.104817 H 2.503959 3.086330 -2.034451 C 2.915534 1.072221 -1.873650 H 3.657139 0.547026 -2.523693 H 2.951296 0.811695 -0.779688 H 1.912188 0.776088 -2.270362 Methanol-30water-NPT-pos-1_08200 FINAL SINGLE POINT ENERGY -115.603769791184 Magnitude (Debye) : 1.44768 O 3.191762 2.400581 -2.107222 H 2.504430 3.079897 -2.031884 C 2.919735 1.069891 -1.868655 H 3.647842 0.538934 -2.514503 H 2.999684 0.804947 -0.790650 H 1.901953 0.787017 -2.259164 Methanol-30water-NPT-pos-1_08201 FINAL SINGLE POINT ENERGY -115.604840904503 Magnitude (Debye) : 1.45085 O 3.194494 2.396929 -2.109657 H 2.499855 3.071717 -2.027502 C 2.923090 1.066689 -1.864092 H 3.635975 0.527032 -2.497648 H 3.048304 0.797590 -0.806465 H 1.899272 0.799612 -2.242826 Methanol-30water-NPT-pos-1_08202 FINAL SINGLE POINT ENERGY -115.605528413843 Magnitude (Debye) : 1.47131 O 3.197839 2.394108 -2.112133 H 2.491240 3.061267 -2.021518 C 2.925547 1.062797 -1.860067 H 3.623732 0.510369 -2.476946 H 3.095615 0.789303 -0.822737 H 1.903795 0.812811 -2.220940 Methanol-30water-NPT-pos-1_08203 FINAL SINGLE POINT ENERGY -115.605680129972 Magnitude (Debye) : 1.50497 O 3.201736 2.392163 -2.114657 H 2.480203 3.047658 -2.014287 C 2.927213 1.058460 -1.856569 H 3.613427 0.488087 -2.456672 H 3.140362 0.779942 -0.835037 H 1.912927 0.825130 -2.194000 Methanol-30water-NPT-pos-1_08204 FINAL SINGLE POINT ENERGY -115.605503673972 Magnitude (Debye) : 1.54556 O 3.206095 2.391073 -2.117225 H 2.468472 3.030169 -2.006257 C 2.928422 1.053900 -1.853457 H 3.606456 0.460105 -2.440438 H 3.181434 0.769851 -0.840425 H 1.922204 0.834868 -2.163204 Methanol-30water-NPT-pos-1_08205 FINAL SINGLE POINT ENERGY -115.605333504162 Magnitude (Debye) : 1.58715 O 3.210812 2.390717 -2.119824 H 2.457404 3.008698 -1.997887 C 2.929741 1.049219 -1.850490 H 3.602464 0.427738 -2.430225 H 3.217641 0.760011 -0.838438 H 1.926401 0.840450 -2.130018 Methanol-30water-NPT-pos-1_08206 FINAL SINGLE POINT ENERGY -115.605409609826 Magnitude (Debye) : 1.62593 O 3.215780 2.390868 -2.122428 H 2.447704 2.983968 -1.989577 C 2.931798 1.044369 -1.847411 H 3.599378 0.393714 -2.426181 H 3.247660 0.751854 -0.830883 H 1.921620 0.840898 -2.095541 Methanol-30water-NPT-pos-1_08207 FINAL SINGLE POINT ENERGY -115.605724366605 Magnitude (Debye) : 1.66050 O 3.220893 2.391217 -2.125003 H 2.439376 2.957441 -1.981622 C 2.935006 1.039191 -1.844041 H 3.594307 0.361467 -2.427184 H 3.270291 0.746831 -0.820717 H 1.907498 0.836248 -2.060042 Methanol-30water-NPT-pos-1_08208 FINAL SINGLE POINT ENERGY -115.606050371549 Magnitude (Debye) : 1.69149 O 3.226067 2.391428 -2.127521 H 2.431974 2.930996 -1.974216 C 2.939416 1.033503 -1.840306 H 3.584660 0.334187 -2.431653 H 3.284832 0.746011 -0.810849 H 1.887724 0.827580 -2.023149 Methanol-30water-NPT-pos-1_08209 FINAL SINGLE POINT ENERGY -115.606319243359 Magnitude (Debye) : 1.72114 O 3.231232 2.391204 -2.129966 H 2.425044 2.906467 -1.967517 C 2.944774 1.027194 -1.836205 H 3.568895 0.314108 -2.438167 H 3.291359 0.749835 -0.803347 H 1.868272 0.816612 -1.984510 Methanol-30water-NPT-pos-1_08210 FINAL SINGLE POINT ENERGY -115.606716176731 Magnitude (Debye) : 1.75254 O 3.236311 2.390317 -2.132332 H 2.418577 2.885222 -1.961739 C 2.950677 1.020278 -1.831766 H 3.546829 0.302140 -2.445813 H 3.290843 0.758042 -0.799035 H 1.854893 0.805165 -1.944303 Methanol-30water-NPT-pos-1_08211 FINAL SINGLE POINT ENERGY -115.607272813625 Magnitude (Debye) : 1.78818 O 3.241201 2.388622 -2.134608 H 2.413200 2.867986 -1.957189 C 2.956689 1.012914 -1.827020 H 3.519627 0.297746 -2.454379 H 3.285117 0.769713 -0.797376 H 1.851417 0.794794 -1.903328 Methanol-30water-NPT-pos-1_08212 FINAL SINGLE POINT ENERGY -115.607687313179 Magnitude (Debye) : 1.82843 O 3.245780 2.386041 -2.136780 H 2.410005 2.854945 -1.954247 C 2.962413 1.005399 -1.821992 H 3.489572 0.299038 -2.464397 H 3.276737 0.783408 -0.796621 H 1.859032 0.786607 -1.862833 Methanol-30water-NPT-pos-1_08213 FINAL SINGLE POINT ENERGY -115.607607151645 Magnitude (Debye) : 1.87042 O 3.249936 2.382543 -2.138837 H 2.410089 2.846013 -1.953267 C 2.967569 0.998123 -1.816699 H 3.459596 0.303181 -2.476947 H 3.268693 0.797402 -0.794321 H 1.876141 0.781200 -1.824254 Methanol-30water-NPT-pos-1_08214 FINAL SINGLE POINT ENERGY -115.606975254152 Magnitude (Debye) : 1.90811 O 3.253594 2.378121 -2.140769 H 2.414075 2.841095 -1.954476 C 2.972062 0.991490 -1.811140 H 3.432546 0.307228 -2.493085 H 3.263980 0.809992 -0.788274 H 1.898566 0.778637 -1.788938 Methanol-30water-NPT-pos-1_08215 FINAL SINGLE POINT ENERGY -115.606064162255 Magnitude (Debye) : 1.93376 O 3.256727 2.372765 -2.142564 H 2.421823 2.840225 -1.957901 C 2.976033 0.985805 -1.805301 H 3.410374 0.309177 -2.512926 H 3.265079 0.819775 -0.777625 H 1.920253 0.778502 -1.757874 Methanol-30water-NPT-pos-1_08216 FINAL SINGLE POINT ENERGY -115.605306597628 Magnitude (Debye) : 1.94060 O 3.259357 2.366458 -2.144213 H 2.432456 2.843559 -1.963368 C 2.979799 0.981203 -1.799169 H 3.393679 0.308669 -2.534967 H 3.273541 0.825791 -0.763514 H 1.934873 0.780104 -1.731526 Methanol-30water-NPT-pos-1_08217 FINAL SINGLE POINT ENERGY -115.605045193770 Magnitude (Debye) : 1.92548 O 3.261550 2.359198 -2.145708 H 2.444707 2.851223 -1.970570 C 2.983666 0.977640 -1.792757 H 3.381885 0.306808 -2.556239 H 3.289810 0.827520 -0.748806 H 1.938257 0.782862 -1.709883 Methanol-30water-NPT-pos-1_08218 FINAL SINGLE POINT ENERGY -115.605232968871 Magnitude (Debye) : 1.88982 O 3.263397 2.351020 -2.147056 H 2.457477 2.863053 -1.979171 C 2.987723 0.974952 -1.786092 H 3.373820 0.305303 -2.573258 H 3.313307 0.824799 -0.737102 H 1.930406 0.786636 -1.692698 Methanol-30water-NPT-pos-1_08219 FINAL SINGLE POINT ENERGY -115.605552719532 Magnitude (Debye) : 1.83897 O 3.264984 2.342025 -2.148268 H 2.470306 2.878316 -1.988900 C 2.991787 0.972932 -1.779205 H 3.368283 0.305594 -2.583090 H 3.342703 0.817736 -0.731622 H 1.915384 0.791691 -1.679651 Methanol-30water-NPT-pos-1_08220 FINAL SINGLE POINT ENERGY -115.605851859626 Magnitude (Debye) : 1.78058 O 3.266373 2.332378 -2.149359 H 2.483495 2.895613 -1.999550 C 2.995507 0.971397 -1.772133 H 3.364388 0.308307 -2.584096 H 3.376274 0.806653 -0.734400 H 1.899202 0.798349 -1.670318 Methanol-30water-NPT-pos-1_08221 FINAL SINGLE POINT ENERGY -115.606219483850 Magnitude (Debye) : 1.72258 O 3.267602 2.322300 -2.150344 H 2.497807 2.913052 -2.010922 C 2.998512 0.970228 -1.764919 H 3.361710 0.313050 -2.576280 H 3.412250 0.792035 -0.745875 H 1.887465 0.806660 -1.664052 Methanol-30water-NPT-pos-1_08222 FINAL SINGLE POINT ENERGY -115.606664475238 Magnitude (Debye) : 1.67124 O 3.268716 2.312038 -2.151248 H 2.513932 2.928649 -2.022728 C 3.000510 0.969375 -1.757618 H 3.360276 0.318434 -2.561335 H 3.449100 0.774499 -0.764833 H 1.883925 0.816272 -1.659928 Methanol-30water-NPT-pos-1_08223 FINAL SINGLE POINT ENERGY -115.606967121664 Magnitude (Debye) : 1.62976 O 3.269792 2.301831 -2.152103 H 2.532017 2.940784 -2.034558 C 3.001338 0.968842 -1.750287 H 3.360434 0.322319 -2.542371 H 3.485685 0.754753 -0.788663 H 1.889885 0.826458 -1.656770 Methanol-30water-NPT-pos-1_08224 FINAL SINGLE POINT ENERGY -115.606805173885 Magnitude (Debye) : 1.59809 O 3.270949 2.291881 -2.152951 H 2.551395 2.948564 -2.045895 C 3.001002 0.968645 -1.742995 H 3.362564 0.322355 -2.523211 H 3.521242 0.733599 -0.813949 H 1.904042 0.836187 -1.653211 Methanol-30water-NPT-pos-1_08225 FINAL SINGLE POINT ENERGY -115.605959057317 Magnitude (Debye) : 1.57390 O 3.272338 2.282328 -2.153835 H 2.570581 2.951988 -2.056168 C 2.999731 0.968749 -1.735827 H 3.366652 0.316804 -2.507274 H 3.555160 0.711976 -0.837331 H 1.922587 0.844225 -1.647784 Methanol-30water-NPT-pos-1_08226 FINAL SINGLE POINT ENERGY -115.604482428399 Magnitude (Debye) : 1.55457 O 3.274135 2.273255 -2.154808 H 2.587577 2.951845 -2.064835 C 2.998013 0.969003 -1.728916 H 3.371891 0.305353 -2.496465 H 3.586649 0.691043 -0.856350 H 1.939826 0.849287 -1.639055 Methanol-30water-NPT-pos-1_08227 FINAL SINGLE POINT ENERGY -115.602875255991 Magnitude (Debye) : 1.53892 O 3.276514 2.264706 -2.155923 H 2.600414 2.949301 -2.071477 C 2.996508 0.969127 -1.722434 H 3.376606 0.289360 -2.490752 H 3.614513 0.672197 -0.869877 H 1.949804 0.850277 -1.625810 Methanol-30water-NPT-pos-1_08228 FINAL SINGLE POINT ENERGY -115.601832139678 Magnitude (Debye) : 1.52749 O 3.279597 2.256717 -2.157234 H 2.607799 2.945277 -2.075874 C 2.995799 0.968747 -1.716551 H 3.378616 0.271329 -2.488657 H 3.637238 0.656939 -0.877941 H 1.948962 0.846627 -1.607309 Methanol-30water-NPT-pos-1_08229 FINAL SINGLE POINT ENERGY -115.601553080005 Magnitude (Debye) : 1.52130 O 3.283415 2.249336 -2.158774 H 2.609562 2.939911 -2.078019 C 2.996132 0.967474 -1.711382 H 3.375831 0.254005 -2.488162 H 3.653356 0.646611 -0.881200 H 1.938246 0.838580 -1.583534 Methanol-30water-NPT-pos-1_08230 FINAL SINGLE POINT ENERGY -115.601785683054 Magnitude (Debye) : 1.52105 O 3.287890 2.242619 -2.160556 H 2.606669 2.932482 -2.078095 C 2.997355 0.964978 -1.706957 H 3.366757 0.239602 -2.487463 H 3.661888 0.642125 -0.880421 H 1.922686 0.827192 -1.555263 Methanol-30water-NPT-pos-1_08231 FINAL SINGLE POINT ENERGY -115.602456969514 Magnitude (Debye) : 1.52796 O 3.292866 2.236614 -2.162563 H 2.600786 2.921839 -2.076429 C 2.999075 0.961051 -1.703223 H 3.350781 0.229358 -2.485388 H 3.662650 0.643764 -0.876157 H 1.908818 0.814039 -1.523886 Methanol-30water-NPT-pos-1_08232 FINAL SINGLE POINT ENERGY -115.603726417751 Magnitude (Debye) : 1.54476 O 3.298156 2.231323 -2.164764 H 2.593656 2.907040 -2.073439 C 3.000843 0.955651 -1.700069 H 3.328241 0.223358 -2.481581 H 3.656382 0.651118 -0.868627 H 1.902157 0.800833 -1.491064 Methanol-30water-NPT-pos-1_08233 FINAL SINGLE POINT ENERGY -115.605574996729 Magnitude (Debye) : 1.57513 O 3.303580 2.226687 -2.167114 H 2.586550 2.887861 -2.069591 C 3.002272 0.948905 -1.697340 H 3.300349 0.220531 -2.476543 H 3.644676 0.663150 -0.857767 H 1.905869 0.789146 -1.458413 Methanol-30water-NPT-pos-1_08234 FINAL SINGLE POINT ENERGY -115.607515059395 Magnitude (Debye) : 1.62130 O 3.308996 2.222575 -2.169563 H 2.579955 2.865005 -2.065344 C 3.003102 0.941093 -1.694850 H 3.268988 0.218820 -2.471527 H 3.629707 0.678368 -0.843458 H 1.920363 0.780249 -1.427248 Methanol-30water-NPT-pos-1_08235 FINAL SINGLE POINT ENERGY -115.608816316068 Magnitude (Debye) : 1.68142 O 3.314317 2.218809 -2.172064 H 2.573563 2.839993 -2.061120 C 3.003264 0.932592 -1.692393 H 3.236390 0.215634 -2.468179 H 3.613848 0.695081 -0.825908 H 1.943289 0.775017 -1.398388 Methanol-30water-NPT-pos-1_08236 FINAL SINGLE POINT ENERGY -115.608951500895 Magnitude (Debye) : 1.74876 O 3.319504 2.215189 -2.174584 H 2.566587 2.814772 -2.057286 C 3.002928 0.923807 -1.689792 H 3.204724 0.208622 -2.467848 H 3.599251 0.711632 -0.806034 H 1.969826 0.773894 -1.372006 Methanol-30water-NPT-pos-1_08237 FINAL SINGLE POINT ENERGY -115.607957969624 Magnitude (Debye) : 1.81353 O 3.324532 2.211532 -2.177100 H 2.558333 2.791144 -2.054189 C 3.002484 0.915074 -1.686949 H 3.175712 0.196560 -2.470757 H 3.587566 0.726541 -0.785615 H 1.993507 0.776924 -1.347627 Methanol-30water-NPT-pos-1_08238 FINAL SINGLE POINT ENERGY -115.606487589580 Magnitude (Debye) : 1.86627 O 3.329353 2.207695 -2.179591 H 2.548788 2.770256 -2.052213 C 3.002403 0.906606 -1.683870 H 3.150441 0.179853 -2.475556 H 3.579839 0.738541 -0.767051 H 2.008022 0.783921 -1.324490 Methanol-30water-NPT-pos-1_08239 FINAL SINGLE POINT ENERGY -115.605289867227 Magnitude (Debye) : 1.90080 O 3.333866 2.203581 -2.182033 H 2.538891 2.752435 -2.051811 C 3.002999 0.898485 -1.680610 H 3.129417 0.160297 -2.479676 H 3.576566 0.746588 -0.752826 H 2.009783 0.794725 -1.302334 Methanol-30water-NPT-pos-1_08240 FINAL SINGLE POINT ENERGY -115.604590833279 Magnitude (Debye) : 1.91564 O 3.337936 2.199123 -2.184397 H 2.530269 2.737400 -2.053451 C 3.004250 0.890715 -1.677183 H 3.112727 0.140302 -2.480244 H 3.577799 0.749868 -0.744926 H 1.999660 0.809274 -1.282081 Methanol-30water-NPT-pos-1_08241 FINAL SINGLE POINT ENERGY -115.604263242266 Magnitude (Debye) : 1.91386 O 3.341420 2.194258 -2.186653 H 2.524614 2.724683 -2.057517 C 3.005817 0.883291 -1.673529 H 3.100206 0.122067 -2.475024 H 3.583298 0.747827 -0.744400 H 1.982355 0.827364 -1.265688 Methanol-30water-NPT-pos-1_08242 FINAL SINGLE POINT ENERGY -115.604315823951 Magnitude (Debye) : 1.90189 O 3.344220 2.188916 -2.188776 H 2.523021 2.713997 -2.064221 C 3.007215 0.876266 -1.669557 H 3.091540 0.107015 -2.463029 H 3.592707 0.740207 -0.751132 H 1.964054 0.848373 -1.255259 Methanol-30water-NPT-pos-1_08243 FINAL SINGLE POINT ENERGY -115.604870776474 Magnitude (Debye) : 1.88712 O 3.346314 2.183014 -2.190752 H 2.525581 2.705421 -2.073567 C 3.007985 0.869767 -1.665199 H 3.086333 0.095493 -2.444776 H 3.605715 0.727072 -0.763861 H 1.950257 0.871206 -1.252184 Methanol-30water-NPT-pos-1_08244 FINAL SINGLE POINT ENERGY -115.605842568296 Magnitude (Debye) : 1.87498 O 3.347768 2.176470 -2.192586 H 2.531342 2.699391 -2.085367 C 3.007801 0.863990 -1.660427 H 3.084135 0.086729 -2.422242 H 3.622087 0.708829 -0.780460 H 1.944588 0.894447 -1.256719 Methanol-30water-NPT-pos-1_08245 FINAL SINGLE POINT ENERGY -115.606884193506 Magnitude (Debye) : 1.86697 O 3.348723 2.169218 -2.194305 H 2.538667 2.696506 -2.099304 C 3.006530 0.859166 -1.655252 H 3.084457 0.079048 -2.398511 H 3.641528 0.686261 -0.798502 H 1.948303 0.916589 -1.267895 Methanol-30water-NPT-pos-1_08246 FINAL SINGLE POINT ENERGY -115.607501913588 Magnitude (Debye) : 1.86050 O 3.349358 2.161237 -2.195954 H 2.545911 2.697166 -2.115025 C 3.004282 0.855489 -1.649718 H 3.086762 0.070462 -2.377052 H 3.663369 0.660553 -0.815945 H 1.960093 0.936247 -1.283589 Methanol-30water-NPT-pos-1_08247 FINAL SINGLE POINT ENERGY -115.607221234842 Magnitude (Debye) : 1.85071 O 3.349833 2.152562 -2.197584 H 2.552145 2.701162 -2.132220 C 3.001438 0.853037 -1.643930 H 3.090428 0.059589 -2.360714 H 3.686283 0.633313 -0.831635 H 1.976066 0.952358 -1.300707 Methanol-30water-NPT-pos-1_08248 FINAL SINGLE POINT ENERGY -115.605907321238 Magnitude (Debye) : 1.83315 O 3.350256 2.143304 -2.199250 H 2.557539 2.707457 -2.150631 C 2.998621 0.851690 -1.638092 H 3.094688 0.046488 -2.350866 H 3.708276 0.606495 -0.845353 H 1.990279 0.964303 -1.315588 Methanol-30water-NPT-pos-1_08249 FINAL SINGLE POINT ENERGY -115.604184925076 Magnitude (Debye) : 1.80598 O 3.350678 2.133620 -2.201004 H 2.563148 2.714332 -2.169999 C 2.996521 0.851144 -1.632486 H 3.098590 0.032823 -2.347190 H 3.727046 0.582190 -0.857411 H 1.996469 0.971840 -1.324784 Methanol-30water-NPT-pos-1_08250 FINAL SINGLE POINT ENERGY -115.603053240762 Magnitude (Debye) : 1.77046 O 3.351107 2.123683 -2.202882 H 2.570255 2.719848 -2.190015 C 2.995598 0.851011 -1.627387 H 3.101053 0.021201 -2.348179 H 3.740548 0.562330 -0.868087 H 1.991013 0.974788 -1.326099 Methanol-30water-NPT-pos-1_08251 FINAL SINGLE POINT ENERGY -115.602823229517 Magnitude (Debye) : 1.72976 O 3.351537 2.113639 -2.204902 H 2.579669 2.722400 -2.210326 C 2.995838 0.850944 -1.622978 H 3.101023 0.014175 -2.351919 H 3.747505 0.548373 -0.877207 H 1.975238 0.972716 -1.319267 Methanol-30water-NPT-pos-1_08252 FINAL SINGLE POINT ENERGY -115.603115138917 Magnitude (Debye) : 1.68805 O 3.351978 2.103584 -2.207064 H 2.591267 2.721132 -2.230596 C 2.996780 0.850709 -1.619338 H 3.097660 0.013467 -2.356704 H 3.747730 0.541086 -0.883976 H 1.954755 0.965076 -1.305686 Methanol-30water-NPT-pos-1_08253 FINAL SINGLE POINT ENERGY -115.603661059159 Magnitude (Debye) : 1.65044 O 3.352481 2.093571 -2.209356 H 2.603898 2.716135 -2.250590 C 2.997757 0.850188 -1.616485 H 3.090499 0.019564 -2.361372 H 3.742190 0.540451 -0.887064 H 1.936535 0.951645 -1.287546 Methanol-30water-NPT-pos-1_08254 FINAL SINGLE POINT ENERGY -115.604537762133 Magnitude (Debye) : 1.62278 O 3.353142 2.083626 -2.211768 H 2.615635 2.708347 -2.270215 C 2.998134 0.849352 -1.614410 H 3.079540 0.031608 -2.365439 H 3.732761 0.545745 -0.884914 H 1.926303 0.932835 -1.267051 Methanol-30water-NPT-pos-1_08255 FINAL SINGLE POINT ENERGY -115.605828797659 Magnitude (Debye) : 1.61031 O 3.354071 2.073779 -2.214297 H 2.624375 2.699134 -2.289497 C 2.997458 0.848237 -1.613063 H 3.065247 0.047493 -2.369077 H 3.721670 0.555792 -0.876293 H 1.927277 0.909730 -1.245991 Methanol-30water-NPT-pos-1_08256 FINAL SINGLE POINT ENERGY -115.607288184508 Magnitude (Debye) : 1.61558 O 3.355347 2.064102 -2.216949 H 2.628633 2.689598 -2.308518 C 2.995539 0.846900 -1.612325 H 3.048494 0.064187 -2.372960 H 3.710766 0.569317 -0.860975 H 1.939826 0.883956 -1.225519 Methanol-30water-NPT-pos-1_08257 FINAL SINGLE POINT ENERGY -115.608261204214 Magnitude (Debye) : 1.63676 O 3.356974 2.054737 -2.219748 H 2.628164 2.679989 -2.327293 C 2.992496 0.845382 -1.612001 H 3.030441 0.078315 -2.377911 H 3.700975 0.585221 -0.840267 H 1.961505 0.857474 -1.206022 Methanol-30water-NPT-pos-1_08258 FINAL SINGLE POINT ENERGY -115.608077778456 Magnitude (Debye) : 1.66739 O 3.358870 2.045882 -2.222730 H 2.624035 2.669615 -2.345684 C 2.988738 0.843669 -1.611874 H 3.012365 0.086961 -2.384354 H 3.692283 0.602606 -0.816958 H 1.987365 0.832329 -1.187043 Methanol-30water-NPT-pos-1_08259 FINAL SINGLE POINT ENERGY -115.606757687447 Magnitude (Debye) : 1.69808 O 3.360883 2.037737 -2.225928 H 2.618085 2.657293 -2.363443 C 2.984842 0.841678 -1.611785 H 2.995486 0.088429 -2.391773 H 3.684209 0.620631 -0.794649 H 2.010897 0.810372 -1.167453 Methanol-30water-NPT-pos-1_08260 FINAL SINGLE POINT ENERGY -115.605166580705 Magnitude (Debye) : 1.71994 O 3.362829 2.030450 -2.229356 H 2.612135 2.642004 -2.380362 C 2.981353 0.839272 -1.611672 H 2.980817 0.082584 -2.398530 H 3.676385 0.638345 -0.776785 H 2.025969 0.793058 -1.146096 Methanol-30water-NPT-pos-1_08261 FINAL SINGLE POINT ENERGY -115.604231990822 Magnitude (Debye) : 1.72775 O 3.364542 2.024071 -2.232999 H 2.607334 2.623408 -2.396443 C 2.978558 0.836288 -1.611516 H 2.969071 0.070626 -2.402249 H 3.668898 0.654648 -0.765857 H 2.029307 0.781437 -1.122880 Methanol-30water-NPT-pos-1_08262 FINAL SINGLE POINT ENERGY -115.604088029899 Magnitude (Debye) : 1.72179 O 3.365909 2.018555 -2.236825 H 2.603817 2.602056 -2.411975 C 2.976379 0.832577 -1.611264 H 2.960625 0.054488 -2.400529 H 3.662370 0.668351 -0.762948 H 2.021826 0.776268 -1.099511 Methanol-30water-NPT-pos-1_08263 FINAL SINGLE POINT ENERGY -115.604369304053 Magnitude (Debye) : 1.70779 O 3.366882 2.013774 -2.240789 H 2.600744 2.579271 -2.427526 C 2.974464 0.828055 -1.610815 H 2.955530 0.036184 -2.391657 H 3.657872 0.678285 -0.767625 H 2.007668 0.778006 -1.079085 Methanol-30water-NPT-pos-1_08264 FINAL SINGLE POINT ENERGY -115.604911834318 Magnitude (Debye) : 1.69483 O 3.367472 2.009555 -2.244850 H 2.596721 2.556723 -2.443808 C 2.972377 0.822736 -1.610067 H 2.953559 0.017307 -2.375072 H 3.656751 0.683431 -0.778119 H 1.992032 0.786681 -1.064901 Methanol-30water-NPT-pos-1_08265 FINAL SINGLE POINT ENERGY -115.605827045773 Magnitude (Debye) : 1.69151 O 3.367698 2.005722 -2.248985 H 2.590531 2.535813 -2.461446 C 2.969753 0.816751 -1.608957 H 2.954262 -0.001282 -2.351546 H 3.660344 0.683068 -0.791816 H 1.979415 0.801816 -1.059405 Methanol-30water-NPT-pos-1_08266 FINAL SINGLE POINT ENERGY -115.607144028956 Magnitude (Debye) : 1.70210 O 3.367553 2.002140 -2.253191 H 2.581905 2.517139 -2.480725 C 2.966400 0.810336 -1.607443 H 2.957024 -0.019564 -2.323101 H 3.669498 0.676939 -0.806049 H 1.972737 0.822470 -1.063662 Methanol-30water-NPT-pos-1_08267 FINAL SINGLE POINT ENERGY -115.608539025752 Magnitude (Debye) : 1.72477 O 3.366981 1.998722 -2.257496 H 2.571832 2.500351 -2.501460 C 2.962356 0.803792 -1.605484 H 2.961130 -0.038228 -2.292639 H 3.684024 0.665384 -0.818950 H 1.972970 0.847370 -1.077191 Methanol-30water-NPT-pos-1_08268 FINAL SINGLE POINT ENERGY -115.609370476457 Magnitude (Debye) : 1.75270 O 3.365883 1.995409 -2.261936 H 2.562168 2.484480 -2.523067 C 2.957920 0.797421 -1.603041 H 2.965804 -0.058213 -2.263311 H 3.702355 0.649380 -0.829929 H 1.978979 0.875077 -1.097998 Methanol-30water-NPT-pos-1_08269 FINAL SINGLE POINT ENERGY -115.609148866092 Magnitude (Debye) : 1.77722 O 3.364170 1.992137 -2.266543 H 2.554812 2.468480 -2.544819 C 2.953610 0.791436 -1.600133 H 2.970242 -0.080003 -2.237747 H 3.721758 0.630448 -0.839482 H 1.987568 0.904180 -1.122790 Methanol-30water-NPT-pos-1_08270 FINAL SINGLE POINT ENERGY -115.607942887698 Magnitude (Debye) : 1.79137 O 3.361804 1.988816 -2.271327 H 2.550933 2.451691 -2.566140 C 2.950063 0.785906 -1.596889 H 2.973614 -0.102978 -2.217497 H 3.739032 0.610423 -0.848520 H 1.994133 0.933460 -1.147552 Methanol-30water-NPT-pos-1_08271 FINAL SINGLE POINT ENERGY -115.606409046816 Magnitude (Debye) : 1.79245 O 3.358833 1.985326 -2.276281 H 2.550547 2.434096 -2.586812 C 2.947843 0.780758 -1.593532 H 2.975066 -0.125307 -2.202944 H 3.751365 0.591172 -0.857667 H 1.994336 0.961860 -1.168594 Methanol-30water-NPT-pos-1_08272 FINAL SINGLE POINT ENERGY -115.605182533499 Magnitude (Debye) : 1.78224 O 3.355388 1.981533 -2.281372 H 2.552506 2.416317 -2.607049 C 2.947204 0.775874 -1.590291 H 2.973773 -0.144451 -2.193664 H 3.756998 0.574315 -0.866822 H 1.986397 0.988147 -1.183713 Methanol-30water-NPT-pos-1_08273 FINAL SINGLE POINT ENERGY -115.604297831942 Magnitude (Debye) : 1.76566 O 3.351656 1.977301 -2.286554 H 2.554919 2.399350 -2.627389 C 2.947971 0.771199 -1.587340 H 2.969049 -0.157960 -2.188922 H 3.755595 0.561008 -0.875027 H 1.972302 1.010548 -1.192632 Methanol-30water-NPT-pos-1_08274 FINAL SINGLE POINT ENERGY -115.603607152756 Magnitude (Debye) : 1.74882 O 3.347822 1.972525 -2.291777 H 2.555923 2.384104 -2.648399 C 2.949621 0.766803 -1.584817 H 2.960477 -0.164152 -2.188050 H 3.748288 0.551828 -0.880569 H 1.956710 1.026874 -1.196408 Methanol-30water-NPT-pos-1_08275 FINAL SINGLE POINT ENERGY -115.603312965979 Magnitude (Debye) : 1.73726 O 3.344019 1.967161 -2.297015 H 2.554552 2.370938 -2.670295 C 2.951499 0.762866 -1.582856 H 2.948008 -0.162485 -2.190640 H 3.737353 0.546777 -0.881340 H 1.944680 1.035110 -1.196455 Methanol-30water-NPT-pos-1_08276 FINAL SINGLE POINT ENERGY -115.603801377660 Magnitude (Debye) : 1.73446 O 3.340288 1.961240 -2.302274 H 2.551196 2.359454 -2.692660 C 2.953015 0.759614 -1.581592 H 2.932000 -0.153648 -2.196569 H 3.725463 0.545443 -0.875487 H 1.939885 1.033999 -1.193890 Methanol-30water-NPT-pos-1_08277 FINAL SINGLE POINT ENERGY -115.605157855993 Magnitude (Debye) : 1.74100 O 3.336595 1.954849 -2.307587 H 2.547319 2.348685 -2.714505 C 2.953795 0.757255 -1.581104 H 2.913184 -0.139414 -2.205917 H 3.714666 0.547275 -0.862281 H 1.943777 1.023360 -1.189249 Methanol-30water-NPT-pos-1_08278 FINAL SINGLE POINT ENERGY -115.606919220676 Magnitude (Debye) : 1.75432 O 3.332867 1.948100 -2.312981 H 2.544644 2.337533 -2.734638 C 2.953755 0.755913 -1.581373 H 2.892601 -0.122247 -2.218785 H 3.705595 0.551833 -0.842822 H 1.955366 1.004146 -1.182414 Methanol-30water-NPT-pos-1_08279 FINAL SINGLE POINT ENERGY -115.608305247029 Magnitude (Debye) : 1.76923 O 3.329046 1.941102 -2.318453 H 2.544312 2.325233 -2.752146 C 2.953102 0.755588 -1.582294 H 2.871510 -0.104731 -2.235022 H 3.697491 0.558818 -0.820038 H 1.971369 0.978319 -1.172636 Methanol-30water-NPT-pos-1_08280 FINAL SINGLE POINT ENERGY -115.608821886829 Magnitude (Debye) : 1.77917 O 3.325120 1.933942 -2.323962 H 2.546392 2.311624 -2.766754 C 2.952224 0.756148 -1.583752 H 2.851290 -0.088946 -2.253936 H 3.689010 0.567916 -0.797898 H 1.986913 0.948499 -1.158732 Methanol-30water-NPT-pos-1_08281 FINAL SINGLE POINT ENERGY -115.608620614944 Magnitude (Debye) : 1.77822 O 3.321136 1.926687 -2.329426 H 2.549803 2.297201 -2.778932 C 2.951503 0.757364 -1.585678 H 2.833335 -0.076055 -2.274113 H 3.679178 0.578620 -0.780278 H 1.997115 0.917383 -1.139668 Methanol-30water-NPT-pos-1_08282 FINAL SINGLE POINT ENERGY -115.608112271345 Magnitude (Debye) : 1.76332 O 3.317177 1.919395 -2.334746 H 2.552677 2.282934 -2.789723 C 2.951095 0.758972 -1.588042 H 2.818906 -0.066297 -2.293517 H 3.668003 0.590155 -0.770023 H 1.999264 0.887150 -1.115491 Methanol-30water-NPT-pos-1_08283 FINAL SINGLE POINT ENERGY -115.607369060748 Magnitude (Debye) : 1.73570 O 3.313329 1.912134 -2.339829 H 2.553111 2.269845 -2.800296 C 2.950820 0.760723 -1.590803 H 2.808986 -0.059337 -2.309859 H 3.656629 0.601527 -0.768407 H 1.994185 0.859270 -1.088042 Methanol-30water-NPT-pos-1_08284 FINAL SINGLE POINT ENERGY -115.606302263173 Magnitude (Debye) : 1.70098 O 3.309625 1.905013 -2.344637 H 2.550069 2.258543 -2.811385 C 2.950229 0.762397 -1.593893 H 2.804166 -0.054740 -2.321109 H 3.647172 0.611622 -0.775007 H 1.985526 0.834735 -1.060690 Methanol-30water-NPT-pos-1_08285 FINAL SINGLE POINT ENERGY -115.605133363792 Magnitude (Debye) : 1.66768 O 3.306019 1.898189 -2.349202 H 2.543908 2.248933 -2.822906 C 2.948803 0.763808 -1.597248 H 2.804593 -0.052350 -2.325943 H 3.642317 0.619341 -0.787959 H 1.977738 0.814360 -1.037239 Methanol-30water-NPT-pos-1_08286 FINAL SINGLE POINT ENERGY -115.604484335023 Magnitude (Debye) : 1.64411 O 3.302394 1.891850 -2.353621 H 2.536162 2.240327 -2.834049 C 2.946132 0.764806 -1.600807 H 2.809977 -0.052496 -2.324020 H 3.644652 0.623767 -0.804672 H 1.974385 0.798874 -1.020834 Methanol-30water-NPT-pos-1_08287 FINAL SINGLE POINT ENERGY -115.604864019318 Magnitude (Debye) : 1.63522 O 3.298606 1.886179 -2.358012 H 2.528737 2.231836 -2.843760 C 2.942034 0.765280 -1.604476 H 2.819660 -0.055996 -2.316033 H 3.655791 0.624349 -0.822881 H 1.977338 0.788875 -1.013305 Methanol-30water-NPT-pos-1_08288 FINAL SINGLE POINT ENERGY -115.606213990252 Magnitude (Debye) : 1.64074 O 3.294533 1.881313 -2.362478 H 2.523043 2.222798 -2.851304 C 2.936635 0.765146 -1.608094 H 2.832724 -0.063936 -2.303507 H 3.675548 0.621060 -0.841595 H 1.986542 0.784758 -1.014888 Methanol-30water-NPT-pos-1_08289 FINAL SINGLE POINT ENERGY -115.607802592297 Magnitude (Debye) : 1.65533 O 3.290116 1.877317 -2.367080 H 2.519458 2.213038 -2.856636 C 2.930386 0.764329 -1.611466 H 2.848117 -0.077232 -2.288353 H 3.701696 0.614417 -0.861288 H 1.999979 0.786666 -1.024146 Methanol-30water-NPT-pos-1_08290 FINAL SINGLE POINT ENERGY -115.608717581622 Magnitude (Debye) : 1.67080 O 3.285368 1.874185 -2.371835 H 2.517213 2.202910 -2.860474 C 2.924009 0.762735 -1.614478 H 2.864744 -0.096031 -2.272290 H 3.730528 0.605354 -0.883181 H 2.013800 0.794451 -1.038052 Methanol-30water-NPT-pos-1_08291 FINAL SINGLE POINT ENERGY -115.608667637493 Magnitude (Debye) : 1.67976 O 3.280364 1.871846 -2.376727 H 2.514691 2.193134 -2.864087 C 2.918360 0.760235 -1.617183 H 2.881458 -0.119268 -2.256401 H 3.757911 0.594998 -0.908228 H 2.023014 0.807677 -1.052524 Methanol-30water-NPT-pos-1_08292 FINAL SINGLE POINT ENERGY -115.608270066472 Magnitude (Debye) : 1.67890 O 3.275201 1.870198 -2.381733 H 2.510117 2.184471 -2.868835 C 2.914214 0.756682 -1.619769 H 2.897001 -0.144676 -2.241090 H 3.780304 0.584465 -0.936394 H 2.023271 0.825628 -1.063704 Methanol-30water-NPT-pos-1_08293 FINAL SINGLE POINT ENERGY -115.608076933487 Magnitude (Debye) : 1.66977 O 3.269943 1.869136 -2.386858 H 2.502413 2.177324 -2.875588 C 2.911993 0.751958 -1.622416 H 2.909967 -0.169346 -2.226411 H 3.795492 0.574711 -0.966413 H 2.013373 0.847217 -1.069693 Methanol-30water-NPT-pos-1_08294 FINAL SINGLE POINT ENERGY -115.607746499860 Magnitude (Debye) : 1.65727 O 3.264587 1.868581 -2.392151 H 2.491787 2.171492 -2.884313 C 2.911624 0.746061 -1.625185 H 2.918897 -0.190526 -2.212510 H 3.802960 0.566428 -0.995899 H 1.996501 0.870818 -1.071367 Methanol-30water-NPT-pos-1_08295 FINAL SINGLE POINT ENERGY -115.606781920689 Magnitude (Debye) : 1.64770 O 3.259059 1.868471 -2.397697 H 2.479629 2.166242 -2.894134 C 2.912630 0.739144 -1.628039 H 2.922463 -0.206311 -2.199920 H 3.803960 0.559988 -1.021678 H 1.978740 0.894261 -1.071445 Methanol-30water-NPT-pos-1_08296 FINAL SINGLE POINT ENERGY -115.605500739701 Magnitude (Debye) : 1.64691 O 3.253258 1.868748 -2.403583 H 2.467806 2.160639 -2.903793 C 2.914362 0.731513 -1.630931 H 2.919673 -0.216015 -2.189636 H 3.801143 0.555432 -1.040315 H 1.966315 0.915178 -1.072803 Methanol-30water-NPT-pos-1_08297 FINAL SINGLE POINT ENERGY -115.604820638043 Magnitude (Debye) : 1.65855 O 3.247106 1.869333 -2.409859 H 2.457826 2.153905 -2.912210 C 2.916222 0.723573 -1.633840 H 2.910034 -0.220203 -2.182968 H 3.797631 0.552565 -1.048894 H 1.963582 0.931470 -1.077312 Methanol-30water-NPT-pos-1_08298 FINAL SINGLE POINT ENERGY -115.605385147277 Magnitude (Debye) : 1.68290 O 3.240585 1.870117 -2.416519 H 2.450247 2.145663 -2.918892 C 2.917831 0.715759 -1.636757 H 2.893643 -0.220396 -2.181256 H 3.795664 0.551125 -1.045944 H 1.972179 0.941686 -1.085385 Methanol-30water-NPT-pos-1_08299 FINAL SINGLE POINT ENERGY -115.606810296025 Magnitude (Debye) : 1.71681 O 3.233755 1.870962 -2.423493 H 2.444457 2.135999 -2.924084 C 2.919142 0.708454 -1.639658 H 2.871197 -0.218476 -2.185501 H 3.795490 0.550926 -1.032150 H 1.990799 0.945282 -1.095890 Methanol-30water-NPT-pos-1_08300 FINAL SINGLE POINT ENERGY -115.607999084656 Magnitude (Debye) : 1.75469 O 3.226746 1.871715 -2.430664 H 2.438876 2.125367 -2.928644 C 2.920460 0.701911 -1.642537 H 2.843940 -0.215930 -2.195975 H 3.795346 0.551840 -1.010356 H 2.015273 0.942763 -1.106224 Methanol-30water-NPT-pos-1_08301 FINAL SINGLE POINT ENERGY -115.608221608050 Magnitude (Debye) : 1.79003 O 3.219721 1.872232 -2.437897 H 2.431570 2.114359 -2.933657 C 2.922315 0.696217 -1.645464 H 2.813560 -0.213230 -2.211968 H 3.792565 0.553650 -0.984762 H 2.039210 0.935609 -1.112690 Methanol-30water-NPT-pos-1_08302 FINAL SINGLE POINT ENERGY -115.607932768867 Magnitude (Debye) : 1.81717 O 3.212820 1.872405 -2.445084 H 2.421137 2.103383 -2.939880 C 2.925226 0.691328 -1.648591 H 2.782037 -0.209701 -2.231809 H 3.784962 0.555945 -0.959801 H 2.055850 0.925779 -1.111572 Methanol-30water-NPT-pos-1_08303 FINAL SINGLE POINT ENERGY -115.607890267655 Magnitude (Debye) : 1.83284 O 3.206096 1.872170 -2.452159 H 2.407430 2.092446 -2.947296 C 2.929385 0.687169 -1.652047 H 2.751441 -0.203974 -2.253203 H 3.771743 0.558124 -0.939168 H 2.061134 0.914789 -1.100976 Methanol-30water-NPT-pos-1_08304 FINAL SINGLE POINT ENERGY -115.607841832880 Magnitude (Debye) : 1.83696 O 3.199505 1.871506 -2.459104 H 2.391661 2.081163 -2.955069 C 2.934465 0.683745 -1.655820 H 2.723691 -0.194730 -2.273759 H 3.753812 0.559462 -0.925204 H 2.055968 0.903031 -1.082287 Methanol-30water-NPT-pos-1_08305 FINAL SINGLE POINT ENERGY -115.606992916459 Magnitude (Debye) : 1.83286 O 3.192935 1.870420 -2.465920 H 2.375813 2.069004 -2.961942 C 2.939713 0.681146 -1.659763 H 2.700343 -0.181369 -2.291523 H 3.733651 0.559196 -0.918629 H 2.045338 0.890036 -1.059708 Methanol-30water-NPT-pos-1_08306 FINAL SINGLE POINT ENERGY -115.605322641799 Magnitude (Debye) : 1.82648 O 3.186274 1.868939 -2.472605 H 2.361748 2.055563 -2.966821 C 2.944237 0.679512 -1.663707 H 2.682431 -0.164404 -2.305375 H 3.714920 0.556595 -0.918597 H 2.035332 0.875292 -1.038316 Methanol-30water-NPT-pos-1_08307 FINAL SINGLE POINT ENERGY -115.603638870128 Magnitude (Debye) : 1.82415 O 3.179454 1.867093 -2.479129 H 2.350486 2.040732 -2.969232 C 2.947268 0.678978 -1.667539 H 2.670393 -0.145541 -2.315231 H 3.701731 0.551041 -0.923195 H 2.030739 0.858793 -1.022325 Methanol-30water-NPT-pos-1_08308 FINAL SINGLE POINT ENERGY -115.602829763638 Magnitude (Debye) : 1.82995 O 3.172474 1.864917 -2.485425 H 2.341867 2.024728 -2.969504 C 2.948316 0.679655 -1.671181 H 2.664080 -0.127469 -2.322013 H 3.697578 0.542150 -0.930441 H 2.034076 0.841148 -1.014241 Methanol-30water-NPT-pos-1_08309 FINAL SINGLE POINT ENERGY -115.603205103990 Magnitude (Debye) : 1.84401 O 3.165396 1.862444 -2.491396 H 2.334651 2.008031 -2.968689 C 2.947263 0.681589 -1.674535 H 2.662926 -0.113311 -2.327321 H 3.704175 0.529937 -0.939488 H 2.045426 0.823489 -1.014591 Methanol-30water-NPT-pos-1_08310 FINAL SINGLE POINT ENERGY -115.604294104930 Magnitude (Debye) : 1.86207 O 3.158324 1.859719 -2.496943 H 2.327034 1.991247 -2.968226 C 2.944398 0.684713 -1.677497 H 2.666244 -0.105767 -2.332787 H 3.720828 0.514963 -0.951258 H 2.062538 0.807292 -1.021879 Methanol-30water-NPT-pos-1_08311 FINAL SINGLE POINT ENERGY -115.605289414516 Magnitude (Debye) : 1.87690 O 3.151349 1.856805 -2.502000 H 2.317496 1.974926 -2.969420 C 2.940345 0.688789 -1.680051 H 2.673539 -0.106147 -2.339277 H 3.744749 0.498328 -0.967969 H 2.081092 0.794139 -1.032709 Methanol-30water-NPT-pos-1_08312 FINAL SINGLE POINT ENERGY -115.605811732373 Magnitude (Debye) : 1.88145 O 3.144501 1.853783 -2.506566 H 2.305601 1.959416 -2.972938 C 2.935919 0.693413 -1.682372 H 2.684581 -0.113787 -2.346366 H 3.772068 0.481508 -0.991940 H 2.095487 0.785406 -1.042354 Methanol-30water-NPT-pos-1_08313 FINAL SINGLE POINT ENERGY -115.606289898326 Magnitude (Debye) : 1.87231 O 3.137719 1.850749 -2.510706 H 2.292291 1.944845 -2.978621 C 2.931892 0.698079 -1.684780 H 2.699156 -0.126264 -2.352482 H 3.798915 0.466096 -1.024506 H 2.100721 0.781908 -1.046234 Methanol-30water-NPT-pos-1_08314 FINAL SINGLE POINT ENERGY -115.607161678340 Magnitude (Debye) : 1.85122 O 3.130879 1.847798 -2.514533 H 2.279456 1.931224 -2.985715 C 2.928742 0.702293 -1.687549 H 2.716680 -0.140294 -2.355615 H 3.822239 0.453561 -1.065460 H 2.095058 0.783636 -1.042082 Methanol-30water-NPT-pos-1_08315 FINAL SINGLE POINT ENERGY -115.607976655549 Magnitude (Debye) : 1.82389 O 3.123846 1.845020 -2.518179 H 2.269070 1.918571 -2.993364 C 2.926515 0.705677 -1.690752 H 2.735956 -0.152805 -2.354175 H 3.840338 0.445047 -1.112976 H 2.081426 0.789784 -1.031172 Methanol-30water-NPT-pos-1_08316 FINAL SINGLE POINT ENERGY -115.607984292595 Magnitude (Debye) : 1.79763 O 3.116521 1.842495 -2.521762 H 2.262402 1.906976 -3.001043 C 2.924915 0.708018 -1.694267 H 2.755189 -0.161780 -2.347604 H 3.853156 0.441219 -1.163847 H 2.065955 0.799031 -1.017326 Methanol-30water-NPT-pos-1_08317 FINAL SINGLE POINT ENERGY -115.607084996296 Magnitude (Debye) : 1.77871 O 3.108865 1.840288 -2.525370 H 2.259583 1.896622 -3.008791 C 2.923523 0.709289 -1.697905 H 2.772178 -0.166710 -2.336635 H 3.862265 0.442201 -1.213966 H 2.055129 0.809916 -1.004774 Methanol-30water-NPT-pos-1_08318 FINAL SINGLE POINT ENERGY -115.605849547669 Magnitude (Debye) : 1.77005 O 3.100901 1.838445 -2.529049 H 2.259585 1.887751 -3.017218 C 2.921969 0.709623 -1.701488 H 2.784590 -0.168639 -2.323163 H 3.870365 0.447640 -1.259023 H 2.053713 0.821122 -0.996560 Methanol-30water-NPT-pos-1_08319 FINAL SINGLE POINT ENERGY -115.605053583958 Magnitude (Debye) : 1.77032 O 3.092698 1.836992 -2.532817 H 2.260592 1.880619 -3.027301 C 2.920064 0.709258 -1.704887 H 2.790313 -0.169754 -2.309767 H 3.880216 0.456933 -1.295358 H 2.063905 0.831669 -0.993850 Methanol-30water-NPT-pos-1_08320 FINAL SINGLE POINT ENERGY -115.605141969733 Magnitude (Debye) : 1.77503 O 3.084343 1.835950 -2.536692 H 2.260713 1.875423 -3.039974 C 2.917896 0.708445 -1.708049 H 2.787833 -0.172499 -2.298915 H 3.893263 0.469497 -1.320748 H 2.085136 0.841041 -0.995735 Methanol-30water-NPT-pos-1_08321 FINAL SINGLE POINT ENERGY -115.605827670061 Magnitude (Debye) : 1.77877 O 3.075896 1.835326 -2.540719 H 2.258781 1.872231 -3.055635 C 2.915867 0.707347 -1.711046 H 2.776535 -0.178412 -2.292084 H 3.908770 0.484853 -1.334761 H 2.114186 0.849269 -0.999248 Methanol-30water-NPT-pos-1_08322 FINAL SINGLE POINT ENERGY -115.606527809217 Magnitude (Debye) : 1.77714 O 3.067357 1.835118 -2.544977 H 2.254848 1.870936 -3.073800 C 2.914598 0.705975 -1.714112 H 2.756830 -0.187255 -2.289216 H 3.924090 0.502462 -1.338556 H 2.145761 0.856916 -0.999748 Methanol-30water-NPT-pos-1_08323 FINAL SINGLE POINT ENERGY -115.607270373972 Magnitude (Debye) : 1.76794 O 3.058669 1.835306 -2.549572 H 2.250033 1.871252 -3.093166 C 2.914712 0.704229 -1.717576 H 2.730032 -0.197044 -2.288854 H 3.935869 0.521502 -1.334313 H 2.174093 0.864853 -0.992225 Methanol-30water-NPT-pos-1_08324 FINAL SINGLE POINT ENERGY -115.608501125277 Magnitude (Debye) : 1.75128 O 3.049764 1.835856 -2.554605 H 2.245838 1.872768 -3.112065 C 2.916541 0.702010 -1.721658 H 2.698054 -0.204924 -2.288828 H 3.941365 0.540780 -1.324609 H 2.195553 0.873736 -0.973729 Methanol-30water-NPT-pos-1_08325 FINAL SINGLE POINT ENERGY -115.609885414407 Magnitude (Debye) : 1.72939 O 3.040604 1.836718 -2.560140 H 2.243382 1.875030 -3.129036 C 2.919941 0.699343 -1.726273 H 2.663033 -0.208292 -2.287070 H 3.939317 0.558837 -1.311939 H 2.210512 0.883477 -0.945511 Methanol-30water-NPT-pos-1_08326 FINAL SINGLE POINT ENERGY -115.610445931171 Magnitude (Debye) : 1.70647 O 3.031214 1.837824 -2.566174 H 2.242887 1.877599 -3.143256 C 2.924362 0.696426 -1.731038 H 2.626993 -0.205636 -2.282192 H 3.930295 0.574118 -1.298385 H 2.222487 0.893247 -0.912647 Methanol-30water-NPT-pos-1_08327 FINAL SINGLE POINT ENERGY -115.609756147422 Magnitude (Debye) : 1.68791 O 3.021676 1.839088 -2.572623 H 2.243525 1.880098 -3.154717 C 2.929078 0.693592 -1.735455 H 2.591579 -0.196900 -2.273753 H 3.916614 0.585141 -1.285441 H 2.235592 0.902005 -0.881526 Methanol-30water-NPT-pos-1_08328 FINAL SINGLE POINT ENERGY -115.608165139110 Magnitude (Debye) : 1.67825 O 3.012127 1.840415 -2.579337 H 2.243632 1.882219 -3.164136 C 2.933393 0.691242 -1.739100 H 2.557890 -0.183476 -2.262257 H 3.901870 0.590649 -1.274019 H 2.252640 0.909039 -0.857497 Methanol-30water-NPT-pos-1_08329 FINAL SINGLE POINT ENERGY -115.606383675301 Magnitude (Debye) : 1.67941 O 3.002729 1.841715 -2.586141 H 2.241263 1.883694 -3.172581 C 2.936779 0.689782 -1.741703 H 2.526429 -0.167834 -2.248949 H 3.890094 0.589712 -1.264684 H 2.274531 0.914216 -0.843715 Methanol-30water-NPT-pos-1_08330 FINAL SINGLE POINT ENERGY -115.605040602552 Magnitude (Debye) : 1.69035 O 2.993633 1.842920 -2.592887 H 2.234969 1.884255 -3.180882 C 2.938949 0.689552 -1.743163 H 2.497248 -0.152870 -2.235425 H 3.884572 0.581811 -1.258124 H 2.300354 0.918033 -0.840807 Methanol-30water-NPT-pos-1_08331 FINAL SINGLE POINT ENERGY -115.604283585664 Magnitude (Debye) : 1.70758 O 2.984929 1.843981 -2.599488 H 2.224454 1.883599 -3.189084 C 2.939897 0.690749 -1.743533 H 2.470277 -0.141042 -2.223127 H 3.886768 0.566886 -1.255618 H 2.327714 0.921578 -0.846865 Methanol-30water-NPT-pos-1_08332 FINAL SINGLE POINT ENERGY -115.603818975648 Magnitude (Debye) : 1.72606 O 2.976632 1.844868 -2.605930 H 2.210710 1.881425 -3.196315 C 2.939860 0.693369 -1.743031 H 2.445729 -0.133611 -2.212898 H 3.895923 0.545393 -1.259127 H 2.353179 0.926416 -0.857667 Methanol-30water-NPT-pos-1_08333 FINAL SINGLE POINT ENERGY -115.603510588104 Magnitude (Debye) : 1.74071 O 2.968706 1.845561 -2.612251 H 2.195527 1.877506 -3.201203 C 2.939218 0.697206 -1.742021 H 2.424296 -0.130329 -2.204795 H 3.909495 0.518334 -1.270851 H 2.373022 0.934347 -0.867439 Methanol-30water-NPT-pos-1_08334 FINAL SINGLE POINT ENERGY -115.603797238851 Magnitude (Debye) : 1.74868 O 2.961113 1.846041 -2.618497 H 2.180701 1.871771 -3.202522 C 2.938346 0.701926 -1.740925 H 2.406959 -0.129734 -2.198226 H 3.924093 0.487234 -1.292534 H 2.384453 0.946889 -0.870643 Methanol-30water-NPT-pos-1_08335 FINAL SINGLE POINT ENERGY -115.605011414494 Magnitude (Debye) : 1.75082 O 2.953841 1.846277 -2.624683 H 2.167342 1.864362 -3.199701 C 2.937449 0.707201 -1.740035 H 2.394529 -0.129819 -2.192280 H 3.936401 0.454016 -1.324883 H 2.387083 0.964575 -0.864478 Methanol-30water-NPT-pos-1_08336 FINAL SINGLE POINT ENERGY -115.606610694397 Magnitude (Debye) : 1.75111 O 2.946914 1.846223 -2.630767 H 2.155511 1.855631 -3.193032 C 2.936487 0.712813 -1.739387 H 2.387205 -0.128720 -2.186080 H 3.943898 0.420794 -1.367330 H 2.383512 0.986516 -0.850302 Methanol-30water-NPT-pos-1_08337 FINAL SINGLE POINT ENERGY -115.607687449747 Magnitude (Debye) : 1.75443 O 2.940391 1.845822 -2.636652 H 2.144247 1.846095 -3.183558 C 2.935237 0.718686 -1.738815 H 2.384313 -0.125226 -2.179053 H 3.945344 0.389605 -1.418106 H 2.378333 1.010690 -0.832551 Methanol-30water-NPT-pos-1_08338 FINAL SINGLE POINT ENERGY -115.607887583882 Magnitude (Debye) : 1.76407 O 2.934344 1.845030 -2.642232 H 2.132005 1.836362 -3.172688 C 2.933430 0.724850 -1.738122 H 2.384270 -0.119020 -2.171087 H 3.941010 0.362144 -1.474541 H 2.376378 1.034713 -0.816306 Methanol-30water-NPT-pos-1_08339 FINAL SINGLE POINT ENERGY -115.607470483407 Magnitude (Debye) : 1.78015 O 2.928829 1.843826 -2.647435 H 2.117423 1.827079 -3.161644 C 2.930860 0.731393 -1.737190 H 2.384740 -0.110662 -2.162515 H 3.932547 0.339585 -1.533489 H 2.381410 1.056528 -0.805396 Methanol-30water-NPT-pos-1_08340 FINAL SINGLE POINT ENERGY -115.606873508337 Magnitude (Debye) : 1.79958 O 2.923833 1.842224 -2.652262 H 2.100106 1.818923 -3.150970 C 2.927444 0.738397 -1.736029 H 2.382988 -0.101304 -2.153929 H 3.922454 0.322538 -1.591791 H 2.395559 1.074785 -0.801544 Methanol-30water-NPT-pos-1_08341 FINAL SINGLE POINT ENERGY -115.606341570986 Magnitude (Debye) : 1.81714 O 2.919255 1.840267 -2.656791 H 2.080947 1.812612 -3.140401 C 2.923247 0.745872 -1.734789 H 2.376408 -0.092152 -2.145855 H 3.913237 0.311177 -1.646675 H 2.419219 1.089028 -0.804108 Methanol-30water-NPT-pos-1_08342 FINAL SINGLE POINT ENERGY -115.605827864055 Magnitude (Debye) : 1.82715 O 2.914937 1.838026 -2.661156 H 2.061759 1.808891 -3.129200 C 2.918491 0.753686 -1.733774 H 2.363140 -0.083856 -2.138396 H 3.906562 0.305447 -1.695970 H 2.451158 1.099787 -0.810091 Methanol-30water-NPT-pos-1_08343 FINAL SINGLE POINT ENERGY -115.605281966974 Magnitude (Debye) : 1.82554 O 2.910709 1.835590 -2.665509 H 2.044455 1.808481 -3.116680 C 2.913523 0.761537 -1.733451 H 2.342513 -0.076108 -2.131021 H 3.902809 0.305199 -1.738132 H 2.488910 1.108538 -0.814491 Methanol-30water-NPT-pos-1_08344 FINAL SINGLE POINT ENERGY -115.605085214980 Magnitude (Debye) : 1.81114 O 2.906440 1.833059 -2.669974 H 2.030262 1.812004 -3.102600 C 2.908718 0.769011 -1.734355 H 2.315127 -0.067711 -2.122611 H 3.901232 0.310128 -1.772162 H 2.529602 1.117294 -0.811552 Methanol-30water-NPT-pos-1_08345 FINAL SINGLE POINT ENERGY -115.605808976390 Magnitude (Debye) : 1.78588 O 2.902060 1.830524 -2.674619 H 2.019268 1.819937 -3.087281 C 2.904333 0.775721 -1.736871 H 2.282556 -0.057045 -2.111757 H 3.900518 0.319593 -1.797546 H 2.571200 1.127679 -0.797295 Methanol-30water-NPT-pos-1_08346 FINAL SINGLE POINT ENERGY -115.607204312978 Magnitude (Debye) : 1.75377 O 2.897556 1.828060 -2.679451 H 2.010385 1.832603 -3.071483 C 2.900416 0.781462 -1.740986 H 2.246880 -0.042665 -2.097123 H 3.899428 0.332471 -1.814249 H 2.613292 1.139934 -0.772173 Methanol-30water-NPT-pos-1_08347 FINAL SINGLE POINT ENERGY -115.608244367957 Magnitude (Debye) : 1.71962 O 2.892968 1.825725 -2.684437 H 2.001792 1.850176 -3.056110 C 2.896855 0.786261 -1.746252 H 2.210223 -0.023757 -2.077773 H 3.897236 0.347138 -1.822748 H 2.656554 1.152837 -0.741282 Methanol-30water-NPT-pos-1_08348 FINAL SINGLE POINT ENERGY -115.608324813560 Magnitude (Debye) : 1.68798 O 2.888348 1.823570 -2.689546 H 1.991772 1.872672 -3.041815 C 2.893499 0.790316 -1.751977 H 2.174398 -0.000364 -2.053347 H 3.893879 0.361590 -1.824034 H 2.701497 1.164614 -0.711820 Methanol-30water-NPT-pos-1_08349 FINAL SINGLE POINT ENERGY -115.607639880996 Magnitude (Debye) : 1.66208 O 2.883712 1.821640 -2.694777 H 1.979640 1.899889 -3.028662 C 2.890250 0.793896 -1.757462 H 2.140671 0.026608 -2.024077 H 3.889825 0.373659 -1.819569 H 2.747722 1.173896 -0.690214 Methanol-30water-NPT-pos-1_08350 FINAL SINGLE POINT ENERGY -115.606700889120 Magnitude (Debye) : 1.64313 O 2.879015 1.819983 -2.700176 H 1.966217 1.931301 -3.016054 C 2.887096 0.797274 -1.762139 H 2.109665 0.055561 -1.990686 H 3.885711 0.381291 -1.811190 H 2.793936 1.180176 -0.680563 Methanol-30water-NPT-pos-1_08351 FINAL SINGLE POINT ENERGY -115.605873498348 Magnitude (Debye) : 1.63072 O 2.874171 1.818654 -2.705824 H 1.953521 1.965987 -3.002990 C 2.884119 0.800675 -1.765626 H 2.081444 0.084534 -1.954216 H 3.881900 0.382811 -1.801000 H 2.838324 1.183873 -0.684219 Methanol-30water-NPT-pos-1_08352 FINAL SINGLE POINT ENERGY -115.605274413942 Magnitude (Debye) : 1.62396 O 2.869111 1.817708 -2.711815 H 1.943877 2.002733 -2.988463 C 2.881474 0.804239 -1.767744 H 2.055770 0.111623 -1.915834 H 3.878135 0.377120 -1.791235 H 2.878977 1.186274 -0.699846 Methanol-30water-NPT-pos-1_08353 FINAL SINGLE POINT ENERGY -115.604835216764 Magnitude (Debye) : 1.62193 O 2.863821 1.817179 -2.718229 H 1.938983 2.040276 -2.971771 C 2.879330 0.807985 -1.768528 H 2.032469 0.135405 -1.876688 H 3.873455 0.363780 -1.784099 H 2.914280 1.189426 -0.723632 Methanol-30water-NPT-pos-1_08354 FINAL SINGLE POINT ENERGY -115.604465327939 Magnitude (Debye) : 1.62319 O 2.858363 1.817054 -2.725104 H 1.939287 2.077575 -2.952657 C 2.877800 0.811812 -1.768205 H 2.011723 0.155214 -1.837826 H 3.866401 0.343004 -1.781540 H 2.943263 1.195928 -0.749764 Methanol-30water-NPT-pos-1_08355 FINAL SINGLE POINT ENERGY -115.604393475552 Magnitude (Debye) : 1.62546 O 2.852867 1.817252 -2.732427 H 1.943834 2.114048 -2.931274 C 2.876890 0.815531 -1.767128 H 1.994125 0.171191 -1.800185 H 3.855366 0.315609 -1.784978 H 2.965826 1.208462 -0.771602 Methanol-30water-NPT-pos-1_08356 FINAL SINGLE POINT ENERGY -115.605081537293 Magnitude (Debye) : 1.62692 O 2.847508 1.817630 -2.740146 H 1.950604 2.149622 -2.908022 C 2.876500 0.818957 -1.765627 H 1.980444 0.184103 -1.764592 H 3.838973 0.282956 -1.795083 H 2.982680 1.228911 -0.783847 Methanol-30water-NPT-pos-1_08357 FINAL SINGLE POINT ENERGY -115.606486651899 Magnitude (Debye) : 1.62787 O 2.842459 1.818001 -2.748179 H 1.957324 2.184562 -2.883312 C 2.876481 0.822018 -1.763827 H 1.971254 0.195061 -1.731747 H 3.816375 0.246861 -1.811674 H 2.994948 1.257289 -0.784946 Methanol-30water-NPT-pos-1_08358 FINAL SINGLE POINT ENERGY -115.607804775161 Magnitude (Debye) : 1.63091 O 2.837830 1.818179 -2.756435 H 1.962515 2.219066 -2.857370 C 2.876679 0.824819 -1.761591 H 1.966576 0.205218 -1.702192 H 3.787501 0.209396 -1.833808 H 3.003728 1.291292 -0.777755 Methanol-30water-NPT-pos-1_08359 FINAL SINGLE POINT ENERGY -115.608217706877 Magnitude (Debye) : 1.63964 O 2.833624 1.818021 -2.764823 H 1.966234 2.252830 -2.830223 C 2.876958 0.827614 -1.758648 H 1.965672 0.215537 -1.676285 H 3.753167 0.172605 -1.860024 H 3.009962 1.326956 -0.767769 Methanol-30water-NPT-pos-1_08360 FINAL SINGLE POINT ENERGY -115.607656048937 Magnitude (Debye) : 1.65673 O 2.829751 1.817454 -2.773255 H 1.970022 2.284856 -2.801903 C 2.877207 0.830715 -1.754770 H 1.967033 0.226657 -1.654191 H 3.714996 0.138250 -1.888649 H 3.014542 1.359935 -0.760575 Methanol-30water-NPT-pos-1_08361 FINAL SINGLE POINT ENERGY -115.606684887216 Magnitude (Debye) : 1.68278 O 2.826081 1.816462 -2.781652 H 1.976128 2.313709 -2.772668 C 2.877347 0.834409 -1.749886 H 1.968576 0.238892 -1.635865 H 3.675121 0.107681 -1.918040 H 3.018422 1.386563 -0.760169 Methanol-30water-NPT-pos-1_08362 FINAL SINGLE POINT ENERGY -115.606012503300 Magnitude (Debye) : 1.71604 O 2.822506 1.815060 -2.789932 H 1.986517 2.338048 -2.743084 C 2.877318 0.838882 -1.744109 H 1.968043 0.252359 -1.621083 H 3.635759 0.081872 -1.946706 H 3.022659 1.404481 -0.768287 Methanol-30water-NPT-pos-1_08363 FINAL SINGLE POINT ENERGY -115.605902745177 Magnitude (Debye) : 1.75271 O 2.818969 1.813246 -2.798010 H 2.002120 2.357174 -2.713914 C 2.877057 0.844163 -1.737735 H 1.963536 0.267180 -1.609492 H 3.598826 0.061519 -1.973329 H 3.028420 1.412938 -0.784229 Methanol-30water-NPT-pos-1_08364 FINAL SINGLE POINT ENERGY -115.606002465076 Magnitude (Debye) : 1.78769 O 2.815482 1.810978 -2.805799 H 2.022453 2.371430 -2.685908 C 2.876457 0.850089 -1.731229 H 1.954035 0.283689 -1.600690 H 3.565736 0.047103 -1.996743 H 3.036985 1.412968 -0.804836 Methanol-30water-NPT-pos-1_08365 FINAL SINGLE POINT ENERGY -115.605737978882 Magnitude (Debye) : 1.81608 O 2.812128 1.808172 -2.813220 H 2.045684 2.382309 -2.659601 C 2.875340 0.856304 -1.725209 H 1.939681 0.302494 -1.594267 H 3.537398 0.038817 -2.015954 H 3.049751 1.407351 -0.824726 Methanol-30water-NPT-pos-1_08366 FINAL SINGLE POINT ENERGY -115.605349448805 Magnitude (Debye) : 1.83479 O 2.809040 1.804723 -2.820214 H 2.069208 2.392159 -2.635243 C 2.873467 0.862346 -1.720364 H 1.921699 0.324362 -1.589784 H 3.514343 0.036405 -2.030221 H 3.068112 1.399964 -0.837395 Methanol-30water-NPT-pos-1_08367 FINAL SINGLE POINT ENERGY -115.605777415639 Magnitude (Debye) : 1.84305 O 2.806335 1.800558 -2.826724 H 2.090718 2.403344 -2.612941 C 2.870587 0.867823 -1.717235 H 1.901994 0.349967 -1.586715 H 3.496879 0.039020 -2.039148 H 3.093009 1.394137 -0.837799 Methanol-30water-NPT-pos-1_08368 FINAL SINGLE POINT ENERGY -115.607180710202 Magnitude (Debye) : 1.84153 O 2.804051 1.795689 -2.832682 H 2.109325 2.417180 -2.593004 C 2.866535 0.872609 -1.715963 H 1.882606 0.379612 -1.584402 H 3.485181 0.045203 -2.042730 H 3.124145 1.390702 -0.825444 Methanol-30water-NPT-pos-1_08369 FINAL SINGLE POINT ENERGY -115.608450512607 Magnitude (Debye) : 1.83157 O 2.802132 1.790246 -2.838002 H 2.125948 2.433341 -2.576225 C 2.861324 0.876879 -1.716228 H 1.865195 0.413023 -1.582067 H 3.479249 0.053088 -2.041314 H 3.159488 1.387687 -0.805038 Methanol-30water-NPT-pos-1_08370 FINAL SINGLE POINT ENERGY -115.608724914050 Magnitude (Debye) : 1.81537 O 2.800475 1.784453 -2.842599 H 2.142657 2.450213 -2.563802 C 2.855164 0.880959 -1.717475 H 1.850684 0.449270 -1.578872 H 3.478707 0.060799 -2.035480 H 3.195724 1.382007 -0.783851 Methanol-30water-NPT-pos-1_08371 FINAL SINGLE POINT ENERGY -115.608299850820 Magnitude (Debye) : 1.79623 O 2.798992 1.778553 -2.846421 H 2.161512 2.465891 -2.556941 C 2.848412 0.885129 -1.719167 H 1.839096 0.486826 -1.573991 H 3.482556 0.066917 -2.025872 H 3.229262 1.371322 -0.768545 Methanol-30water-NPT-pos-1_08372 FINAL SINGLE POINT ENERGY -115.607901259116 Magnitude (Debye) : 1.77787 O 2.797656 1.772734 -2.849468 H 2.183651 2.479172 -2.556383 C 2.841499 0.889520 -1.720916 H 1.829651 0.523774 -1.566668 H 3.489033 0.070766 -2.013122 H 3.257076 1.354859 -0.763471 Methanol-30water-NPT-pos-1_08373 FINAL SINGLE POINT ENERGY -115.607870590936 Magnitude (Debye) : 1.76320 O 2.796507 1.767087 -2.851805 H 2.208911 2.490160 -2.562116 C 2.834844 0.894094 -1.722508 H 1.821133 0.558113 -1.556307 H 3.495744 0.072360 -1.997892 H 3.277194 1.333475 -0.770222 Methanol-30water-NPT-pos-1_08374 FINAL SINGLE POINT ENERGY -115.607949646797 Magnitude (Debye) : 1.75312 O 2.795650 1.761599 -2.853558 H 2.235956 2.500318 -2.573350 C 2.828757 0.898665 -1.723878 H 1.812465 0.588094 -1.542586 H 3.500061 0.072049 -1.981029 H 3.288985 1.309477 -0.787630 Methanol-30water-NPT-pos-1_08375 FINAL SINGLE POINT ENERGY -115.607589155884 Magnitude (Debye) : 1.74584 O 2.795221 1.756194 -2.854901 H 2.262858 2.511931 -2.588775 C 2.823345 0.902938 -1.725104 H 1.803274 0.612485 -1.525588 H 3.499627 0.070099 -1.963674 H 3.293366 1.286363 -0.811860 Methanol-30water-NPT-pos-1_08376 FINAL SINGLE POINT ENERGY -115.606605429616 Magnitude (Debye) : 1.73704 O 2.795327 1.750797 -2.856014 H 2.287980 2.526972 -2.607034 C 2.818465 0.906559 -1.726382 H 1.794112 0.630679 -1.505861 H 3.492759 0.066410 -1.947233 H 3.292800 1.268401 -0.836772 Methanol-30water-NPT-pos-1_08377 FINAL SINGLE POINT ENERGY -115.605643222229 Magnitude (Debye) : 1.72151 O 2.796002 1.745409 -2.857053 H 2.310752 2.545810 -2.627168 C 2.813767 0.909196 -1.727950 H 1.786228 0.642658 -1.484367 H 3.478685 0.060491 -1.933197 H 3.290734 1.259800 -0.855254 Methanol-30water-NPT-pos-1_08378 FINAL SINGLE POINT ENERGY -115.605701845951 Magnitude (Debye) : 1.69562 O 2.797197 1.740146 -2.858135 H 2.331802 2.566660 -2.648729 C 2.808874 0.910641 -1.729913 H 1.780999 0.648888 -1.462301 H 3.457572 0.051660 -1.922850 H 3.290110 1.263374 -0.862016 Methanol-30water-NPT-pos-1_08379 FINAL SINGLE POINT ENERGY -115.606786172710 Magnitude (Debye) : 1.65960 O 2.798824 1.735192 -2.859353 H 2.352345 2.586280 -2.671481 C 2.803587 0.910909 -1.732057 H 1.779355 0.650200 -1.440864 H 3.430391 0.039379 -1.917001 H 3.291623 1.279238 -0.856550 Methanol-30water-NPT-pos-1_08380 FINAL SINGLE POINT ENERGY -115.607867976911 Magnitude (Debye) : 1.61824 O 2.800799 1.730714 -2.860794 H 2.373399 2.601396 -2.695066 C 2.797964 0.910234 -1.733858 H 1.781379 0.647656 -1.421069 H 3.398657 0.023565 -1.915847 H 3.293424 1.304605 -0.843404 Methanol-30water-NPT-pos-1_08381 FINAL SINGLE POINT ENERGY -115.608167946538 Magnitude (Debye) : 1.57950 O 2.803074 1.726775 -2.862534 H 2.395245 2.609966 -2.718839 C 2.792219 0.908963 -1.734712 H 1.786147 0.642408 -1.403629 H 3.364115 0.004771 -1.919017 H 3.292559 1.334912 -0.829405 Methanol-30water-NPT-pos-1_08382 FINAL SINGLE POINT ENERGY -115.607783218437 Magnitude (Debye) : 1.55149 O 2.805633 1.723297 -2.864636 H 2.417278 2.611867 -2.741885 C 2.786601 0.907427 -1.734162 H 1.791855 0.635579 -1.388941 H 3.328463 -0.015776 -1.925715 H 3.286576 1.365294 -0.820662 Methanol-30water-NPT-pos-1_08383 FINAL SINGLE POINT ENERGY -115.607172395623 Magnitude (Debye) : 1.53955 O 2.808496 1.720071 -2.867149 H 2.438133 2.608966 -2.763159 C 2.781307 0.905862 -1.731996 H 1.796204 0.628198 -1.377160 H 3.293198 -0.036303 -1.934886 H 3.274319 1.391636 -0.821030 Methanol-30water-NPT-pos-1_08384 FINAL SINGLE POINT ENERGY -115.606667167485 Magnitude (Debye) : 1.54484 O 2.811704 1.716806 -2.870103 H 2.456053 2.604490 -2.781673 C 2.776434 0.904374 -1.728254 H 1.796990 0.621203 -1.368359 H 3.259600 -0.054785 -1.945338 H 3.256103 1.411144 -0.831681 Methanol-30water-NPT-pos-1_08385 FINAL SINGLE POINT ENERGY -115.606243593503 Magnitude (Debye) : 1.56415 O 2.815287 1.713227 -2.873504 H 2.469434 2.601688 -2.796684 C 2.771925 0.902936 -1.723195 H 1.792725 0.615488 -1.362699 H 3.228791 -0.069340 -1.955845 H 3.233659 1.422675 -0.851052 Methanol-30water-NPT-pos-1_08386 FINAL SINGLE POINT ENERGY -115.605537436403 Magnitude (Debye) : 1.59111 O 2.819231 1.709177 -2.877327 H 2.477423 2.602176 -2.807812 C 2.767533 0.901390 -1.717281 H 1.783049 0.611928 -1.360534 H 3.201792 -0.078643 -1.965245 H 3.210017 1.426965 -0.874882 Methanol-30water-NPT-pos-1_08387 FINAL SINGLE POINT ENERGY -115.604250275686 Magnitude (Debye) : 1.61896 O 2.823477 1.704681 -2.881525 H 2.480188 2.605031 -2.815047 C 2.762847 0.899480 -1.711149 H 1.768763 0.611342 -1.362350 H 3.179557 -0.082238 -1.972548 H 3.189193 1.426632 -0.896600 Methanol-30water-NPT-pos-1_08388 FINAL SINGLE POINT ENERGY -115.603096905853 Magnitude (Debye) : 1.64345 O 2.827932 1.699911 -2.886030 H 2.478697 2.607359 -2.818669 C 2.757393 0.896943 -1.705505 H 1.751518 0.614400 -1.368563 H 3.162980 -0.080718 -1.977039 H 3.175309 1.425391 -0.908848 Methanol-30water-NPT-pos-1_08389 FINAL SINGLE POINT ENERGY -115.603370880068 Magnitude (Debye) : 1.66374 O 2.832513 1.695075 -2.890755 H 2.474190 2.605855 -2.819167 C 2.750804 0.893683 -1.700895 H 1.733319 0.621503 -1.379281 H 3.152860 -0.075682 -1.978334 H 3.170919 1.426021 -0.906645 Methanol-30water-NPT-pos-1_08390 FINAL SINGLE POINT ENERGY -115.605064673182 Magnitude (Debye) : 1.68092 O 2.837160 1.690320 -2.895580 H 2.467680 2.598261 -2.817146 C 2.742995 0.889936 -1.697463 H 1.716015 0.632679 -1.394136 H 3.149806 -0.069413 -1.976330 H 3.175452 1.428234 -0.890385 Methanol-30water-NPT-pos-1_08391 FINAL SINGLE POINT ENERGY -115.606891949011 Magnitude (Debye) : 1.69702 O 2.841846 1.685674 -2.900353 H 2.459637 2.584130 -2.813246 C 2.734177 0.886205 -1.694980 H 1.700860 0.647511 -1.412263 H 3.154006 -0.064215 -1.971066 H 3.185423 1.428822 -0.865499 Methanol-30water-NPT-pos-1_08392 FINAL SINGLE POINT ENERGY -115.608023667490 Magnitude (Debye) : 1.71478 O 2.846580 1.681043 -2.904905 H 2.449858 2.564920 -2.808076 C 2.724767 0.882999 -1.693101 H 1.688250 0.665125 -1.432409 H 3.164923 -0.061575 -1.962531 H 3.196229 1.423896 -0.839212 Methanol-30water-NPT-pos-1_08393 FINAL SINGLE POINT ENERGY -115.608520897979 Magnitude (Debye) : 1.73699 O 2.851409 1.676256 -2.909072 H 2.437577 2.543464 -2.802184 C 2.715283 0.880624 -1.691582 H 1.677686 0.684259 -1.453115 H 3.181056 -0.061587 -1.950575 H 3.203818 1.410831 -0.817671 Methanol-30water-NPT-pos-1_08394 FINAL SINGLE POINT ENERGY -115.608765181569 Magnitude (Debye) : 1.76513 O 2.856390 1.671147 -2.912711 H 2.421850 2.522831 -2.796098 C 2.706259 0.879120 -1.690342 H 1.668025 0.703414 -1.472935 H 3.199986 -0.063041 -1.935009 H 3.205485 1.388974 -0.804706 Methanol-30water-NPT-pos-1_08395 FINAL SINGLE POINT ENERGY -115.608922304761 Magnitude (Debye) : 1.79830 O 2.861554 1.665637 -2.915691 H 2.402198 2.504907 -2.790453 C 2.698152 0.878306 -1.689441 H 1.658027 0.721065 -1.490650 H 3.218757 -0.064140 -1.915873 H 3.200107 1.359628 -0.801560 Methanol-30water-NPT-pos-1_08396 FINAL SINGLE POINT ENERGY -115.608678928722 Magnitude (Debye) : 1.83279 O 2.866866 1.659796 -2.917897 H 2.379165 2.489527 -2.786121 C 2.691242 0.877862 -1.689049 H 1.647005 0.735854 -1.505435 H 3.234459 -0.063394 -1.893701 H 3.188197 1.325842 -0.806843 Methanol-30water-NPT-pos-1_08397 FINAL SINGLE POINT ENERGY -115.607542034803 Magnitude (Debye) : 1.86273 O 2.872240 1.653814 -2.919241 H 2.354373 2.474803 -2.784185 C 2.685564 0.877413 -1.689443 H 1.635266 0.746722 -1.516928 H 3.244773 -0.060294 -1.869622 H 3.171857 1.292087 -0.816583 Methanol-30water-NPT-pos-1_08398 FINAL SINGLE POINT ENERGY -115.605691404795 Magnitude (Debye) : 1.88181 O 2.877562 1.647924 -2.919673 H 2.329997 2.458337 -2.785728 C 2.680909 0.876603 -1.690976 H 1.624034 0.752953 -1.525174 H 3.248357 -0.055577 -1.845271 H 3.154384 1.263614 -0.824803 Methanol-30water-NPT-pos-1_08399 FINAL SINGLE POINT ENERGY -115.604355404701 Magnitude (Debye) : 1.88569 O 2.882734 1.642304 -2.919188 H 2.308006 2.438433 -2.791580 C 2.676939 0.875191 -1.693958 H 1.614923 0.754190 -1.530494 H 3.245005 -0.051109 -1.822523 H 3.139118 1.245223 -0.825447 Methanol-30water-NPT-pos-1_08400 FINAL SINGLE POINT ENERGY -115.604560499243 Magnitude (Debye) : 1.87360 O 2.887686 1.637028 -2.917810 H 2.289551 2.414766 -2.802150 C 2.673373 0.873135 -1.698423 H 1.609237 0.750426 -1.533329 H 3.235554 -0.049389 -1.803122 H 3.127704 1.239660 -0.815569 Methanol-30water-NPT-pos-1_08401 FINAL SINGLE POINT ENERGY -115.605836978711 Magnitude (Debye) : 1.84888 O 2.892406 1.632048 -2.915588 H 2.274638 2.388505 -2.817406 C 2.670133 0.870614 -1.703996 H 1.607470 0.741996 -1.534146 H 3.221540 -0.052774 -1.788333 H 3.119163 1.246706 -0.797450 Methanol-30water-NPT-pos-1_08402 FINAL SINGLE POINT ENERGY -115.606999624679 Magnitude (Debye) : 1.81827 O 2.896939 1.627229 -2.912601 H 2.262158 2.361938 -2.836970 C 2.667330 0.867907 -1.710018 H 1.609113 0.729519 -1.533398 H 3.204684 -0.062613 -1.778762 H 3.110827 1.263704 -0.777314 Methanol-30water-NPT-pos-1_08403 FINAL SINGLE POINT ENERGY -115.607600558339 Magnitude (Debye) : 1.78967 O 2.901374 1.622411 -2.908950 H 2.250377 2.337645 -2.860290 C 2.665165 0.865247 -1.715806 H 1.612810 0.713805 -1.531551 H 3.186396 -0.078609 -1.774392 H 3.100052 1.286861 -0.762143 Methanol-30water-NPT-pos-1_08404 FINAL SINGLE POINT ENERGY -115.607892192962 Magnitude (Debye) : 1.76891 O 2.905783 1.617483 -2.904751 H 2.237842 2.317380 -2.886798 C 2.663811 0.862722 -1.720823 H 1.616801 0.695777 -1.529117 H 3.167575 -0.098766 -1.774746 H 3.085262 1.312354 -0.757298 Methanol-30water-NPT-pos-1_08405 FINAL SINGLE POINT ENERGY -115.608166298584 Magnitude (Debye) : 1.75742 O 2.910163 1.612439 -2.900142 H 2.224303 2.301200 -2.915931 C 2.663340 0.860269 -1.724729 H 1.619511 0.676425 -1.526708 H 3.148770 -0.119966 -1.779082 H 3.066185 1.336981 -0.765527 Methanol-30water-NPT-pos-1_08406 FINAL SINGLE POINT ENERGY -115.608351580090 Magnitude (Debye) : 1.75220 O 2.914431 1.607390 -2.895300 H 2.210969 2.287449 -2.947006 C 2.663666 0.857723 -1.727389 H 1.620048 0.656798 -1.525066 H 3.130521 -0.138900 -1.786519 H 3.043750 1.358557 -0.786705 Methanol-30water-NPT-pos-1_08407 FINAL SINGLE POINT ENERGY -115.608075454588 Magnitude (Debye) : 1.74798 O 2.918460 1.602507 -2.890448 H 2.199927 2.273619 -2.979088 C 2.664532 0.854855 -1.728878 H 1.618392 0.637987 -1.525037 H 3.113617 -0.152927 -1.796100 H 3.019913 1.376222 -0.817775 Methanol-30water-NPT-pos-1_08408 FINAL SINGLE POINT ENERGY -115.607022159941 Magnitude (Debye) : 1.74004 O 2.922148 1.597955 -2.885853 H 2.193116 2.257460 -3.011034 C 2.665544 0.851413 -1.729479 H 1.615212 0.621061 -1.527449 H 3.099193 -0.160636 -1.806846 H 2.997420 1.390652 -0.852913 Methanol-30water-NPT-pos-1_08409 FINAL SINGLE POINT ENERGY -115.605467288961 Magnitude (Debye) : 1.72645 O 2.925452 1.593835 -2.881784 H 2.191475 2.237764 -3.041706 C 2.666229 0.847146 -1.729631 H 1.611469 0.606971 -1.532946 H 3.088681 -0.162077 -1.817796 H 2.979343 1.403907 -0.884412 Methanol-30water-NPT-pos-1_08410 FINAL SINGLE POINT ENERGY -115.604416480187 Magnitude (Debye) : 1.70865 O 2.928417 1.590153 -2.878472 H 2.194508 2.214703 -3.070232 C 2.666153 0.841903 -1.729774 H 1.608026 0.596445 -1.541835 H 3.083669 -0.158682 -1.828055 H 2.968187 1.418347 -0.904960 Methanol-30water-NPT-pos-1_08411 FINAL SINGLE POINT ENERGY -115.604491314814 Magnitude (Debye) : 1.69028 O 2.931179 1.586833 -2.876073 H 2.200266 2.189752 -3.096241 C 2.665050 0.835783 -1.730120 H 1.605386 0.589895 -1.554003 H 3.085699 -0.152872 -1.836837 H 2.964816 1.434606 -0.910849 Methanol-30water-NPT-pos-1_08412 FINAL SINGLE POINT ENERGY -115.605161441391 Magnitude (Debye) : 1.67543 O 2.933939 1.583740 -2.874650 H 2.205798 2.165191 -3.119907 C 2.662897 0.829187 -1.730551 H 1.603580 0.587346 -1.568925 H 3.095927 -0.147274 -1.843458 H 2.968020 1.450290 -0.903577 Methanol-30water-NPT-pos-1_08413 FINAL SINGLE POINT ENERGY -115.605744803645 Magnitude (Debye) : 1.66714 O 2.936901 1.580739 -2.874181 H 2.208145 2.143193 -3.141721 C 2.659896 0.822664 -1.730751 H 1.602168 0.588387 -1.585770 H 3.114664 -0.143686 -1.847309 H 2.975202 1.460948 -0.888264 Methanol-30water-NPT-pos-1_08414 FINAL SINGLE POINT ENERGY -115.606157157246 Magnitude (Debye) : 1.66637 O 2.940185 1.577755 -2.874592 H 2.205644 2.124819 -3.161977 C 2.656401 0.816662 -1.730428 H 1.600374 0.592183 -1.603550 H 3.140958 -0.142255 -1.847824 H 2.983483 1.462244 -0.870758 Methanol-30water-NPT-pos-1_08415 FINAL SINGLE POINT ENERGY -115.606592334754 Magnitude (Debye) : 1.67195 O 2.943773 1.574811 -2.875803 H 2.198742 2.109522 -3.180325 C 2.652848 0.811388 -1.729437 H 1.597371 0.597589 -1.621288 H 3.172515 -0.141454 -1.844534 H 2.990452 1.451479 -0.855701 Methanol-30water-NPT-pos-1_08416 FINAL SINGLE POINT ENERGY -115.607120488646 Magnitude (Debye) : 1.68166 O 2.947532 1.572001 -2.877754 H 2.189666 2.095594 -3.195775 C 2.649666 0.806819 -1.727804 H 1.592669 0.603334 -1.638156 H 3.206089 -0.138934 -1.837219 H 2.994496 1.428124 -0.845765 Methanol-30water-NPT-pos-1_08417 FINAL SINGLE POINT ENERGY -115.607656836514 Magnitude (Debye) : 1.69366 O 2.951290 1.569430 -2.880379 H 2.181205 2.081160 -3.207170 C 2.647189 0.802780 -1.725707 H 1.586460 0.608213 -1.653544 H 3.238186 -0.132665 -1.826070 H 2.994910 1.393838 -0.841422 Methanol-30water-NPT-pos-1_08418 FINAL SINGLE POINT ENERGY -115.607901247454 Magnitude (Debye) : 1.70709 O 2.954906 1.567163 -2.883587 H 2.175461 2.065044 -3.213734 C 2.645583 0.799009 -1.723455 H 1.579707 0.611214 -1.667075 H 3.265759 -0.121789 -1.811775 H 2.991937 1.352291 -0.840879 Methanol-30water-NPT-pos-1_08419 FINAL SINGLE POINT ENERGY -115.607475570853 Magnitude (Debye) : 1.72150 O 2.958318 1.565190 -2.887233 H 2.173085 2.047193 -3.215431 C 2.644820 0.795223 -1.721469 H 1.573899 0.611556 -1.678566 H 3.286741 -0.107013 -1.795506 H 2.986680 1.308713 -0.840281 Methanol-30water-NPT-pos-1_08420 FINAL SINGLE POINT ENERGY -115.606453145932 Magnitude (Debye) : 1.73636 O 2.961557 1.563436 -2.891128 H 2.173085 2.028690 -3.213038 C 2.644735 0.791195 -1.720213 H 1.570560 0.608682 -1.687981 H 3.300360 -0.090590 -1.778789 H 2.980695 1.268912 -0.834709 Methanol-30water-NPT-pos-1_08421 FINAL SINGLE POINT ENERGY -115.605464659070 Magnitude (Debye) : 1.75120 O 2.964738 1.561776 -2.895053 H 2.173190 2.011408 -3.207952 C 2.645134 0.786862 -1.720036 H 1.570742 0.602239 -1.695395 H 3.307208 -0.075922 -1.763284 H 2.975129 1.237672 -0.820408 Methanol-30water-NPT-pos-1_08422 FINAL SINGLE POINT ENERGY -115.604963680556 Magnitude (Debye) : 1.76601 O 2.967988 1.560082 -2.898789 H 2.170831 1.997324 -3.201707 C 2.645913 0.782381 -1.720980 H 1.574675 0.592064 -1.700953 H 3.308943 -0.066787 -1.750482 H 2.969861 1.217301 -0.797318 Methanol-30water-NPT-pos-1_08423 FINAL SINGLE POINT ENERGY -115.604820691182 Magnitude (Debye) : 1.78124 O 2.971357 1.558260 -2.902152 H 2.164550 1.987681 -3.195356 C 2.647114 0.778064 -1.722754 H 1.581674 0.578177 -1.704863 H 3.307601 -0.066232 -1.741438 H 2.963501 1.207447 -0.769632 Methanol-30water-NPT-pos-1_08424 FINAL SINGLE POINT ENERGY -115.604781358830 Magnitude (Debye) : 1.79745 O 2.974751 1.556286 -2.905016 H 2.155019 1.982484 -3.189096 C 2.648902 0.774201 -1.724901 H 1.590345 0.560756 -1.707403 H 3.304699 -0.075466 -1.736654 H 2.954317 1.206118 -0.743793 Methanol-30water-NPT-pos-1_08425 FINAL SINGLE POINT ENERGY -115.604863624867 Magnitude (Debye) : 1.81461 O 2.977956 1.554192 -2.907317 H 2.144833 1.980682 -3.182432 C 2.651501 0.770921 -1.727003 H 1.599067 0.540140 -1.708943 H 3.300661 -0.093293 -1.736127 H 2.941161 1.210849 -0.725911 Methanol-30water-NPT-pos-1_08426 FINAL SINGLE POINT ENERGY -115.605304820681 Magnitude (Debye) : 1.83164 O 2.980721 1.552028 -2.909027 H 2.137236 1.980868 -3.174700 C 2.655100 0.768158 -1.728799 H 1.606596 0.516875 -1.709955 H 3.294954 -0.116475 -1.739488 H 2.923856 1.219430 -0.720176 Methanol-30water-NPT-pos-1_08427 FINAL SINGLE POINT ENERGY -115.606272937235 Magnitude (Debye) : 1.84667 O 2.982845 1.549823 -2.910132 H 2.134744 1.981965 -3.165527 C 2.659757 0.765695 -1.730212 H 1.612549 0.491785 -1.710993 H 3.286769 -0.140796 -1.746113 H 2.903165 1.230268 -0.728219 Methanol-30water-NPT-pos-1_08428 FINAL SINGLE POINT ENERGY -115.607522824892 Magnitude (Debye) : 1.85758 O 2.984234 1.547563 -2.910619 H 2.138268 1.983644 -3.155044 C 2.665341 0.763228 -1.731350 H 1.617467 0.465986 -1.712650 H 3.275734 -0.162246 -1.755199 H 2.880599 1.242618 -0.748922 Methanol-30water-NPT-pos-1_08429 FINAL SINGLE POINT ENERGY -115.608394371423 Magnitude (Debye) : 1.86278 O 2.984915 1.545186 -2.910483 H 2.146878 1.986459 -3.143872 C 2.671551 0.760428 -1.732505 H 1.622460 0.440805 -1.715495 H 3.262359 -0.177902 -1.765825 H 2.858166 1.256736 -0.778447 Methanol-30water-NPT-pos-1_08430 FINAL SINGLE POINT ENERGY -115.608372166105 Magnitude (Debye) : 1.86142 O 2.985029 1.542600 -2.909744 H 2.158132 1.991708 -3.132948 C 2.677980 0.756991 -1.734112 H 1.628631 0.417596 -1.719994 H 3.248175 -0.186432 -1.777012 H 2.838028 1.273854 -0.810756 Methanol-30water-NPT-pos-1_08431 FINAL SINGLE POINT ENERGY -115.607701046349 Magnitude (Debye) : 1.85348 O 2.984778 1.539711 -2.908464 H 2.169028 2.000970 -3.123211 C 2.684209 0.752723 -1.736629 H 1.636590 0.397534 -1.726431 H 3.235650 -0.188268 -1.787791 H 2.822021 1.295604 -0.839164 Methanol-30water-NPT-pos-1_08432 FINAL SINGLE POINT ENERGY -115.607052912035 Magnitude (Debye) : 1.83907 O 2.984325 1.536469 -2.906755 H 2.177408 2.015343 -3.115198 C 2.689873 0.747647 -1.740331 H 1.646214 0.381442 -1.734848 H 3.227906 -0.185440 -1.797274 H 2.811172 1.322646 -0.858971 Methanol-30water-NPT-pos-1_08433 FINAL SINGLE POINT ENERGY -115.606541000627 Magnitude (Debye) : 1.81828 O 2.983718 1.532906 -2.904777 H 2.183104 2.034689 -3.108754 C 2.694718 0.742094 -1.745139 H 1.656664 0.369667 -1.745028 H 3.228189 -0.180920 -1.804707 H 2.805525 1.353254 -0.869536 Methanol-30water-NPT-pos-1_08434 FINAL SINGLE POINT ENERGY -115.605881878662 Magnitude (Debye) : 1.79146 O 2.982890 1.529143 -2.902730 H 2.187955 2.057462 -3.103084 C 2.698627 0.736607 -1.750677 H 1.666630 0.362021 -1.756524 H 3.239044 -0.177393 -1.809496 H 2.804414 1.383294 -0.873816 Methanol-30water-NPT-pos-1_08435 FINAL SINGLE POINT ENERGY -115.605229636821 Magnitude (Debye) : 1.75978 O 2.981724 1.525358 -2.900820 H 2.194689 2.081268 -3.097110 C 2.701631 0.731701 -1.756474 H 1.674725 0.357808 -1.768735 H 3.261382 -0.175821 -1.811202 H 2.806878 1.407754 -0.876000 Methanol-30water-NPT-pos-1_08436 FINAL SINGLE POINT ENERGY -115.605043146947 Magnitude (Debye) : 1.72545 O 2.980136 1.521725 -2.899240 H 2.205543 2.103772 -3.089879 C 2.703911 0.727653 -1.762127 H 1.679928 0.355939 -1.780976 H 3.293914 -0.174741 -1.809553 H 2.811938 1.422414 -0.879472 Methanol-30water-NPT-pos-1_08437 FINAL SINGLE POINT ENERGY -115.605553835744 Magnitude (Debye) : 1.69155 O 2.978125 1.518367 -2.898141 H 2.221355 2.123470 -3.080823 C 2.705734 0.724457 -1.767358 H 1.681960 0.355143 -1.792550 H 3.333412 -0.170955 -1.804537 H 2.818696 1.424788 -0.885931 Methanol-30water-NPT-pos-1_08438 FINAL SINGLE POINT ENERGY -115.606585883539 Magnitude (Debye) : 1.66166 O 2.975786 1.515335 -2.897637 H 2.241296 2.140167 -3.069843 C 2.707375 0.721908 -1.772018 H 1.681453 0.354177 -1.802798 H 3.375648 -0.161077 -1.796487 H 2.826376 1.414438 -0.895264 Methanol-30water-NPT-pos-1_08439 FINAL SINGLE POINT ENERGY -115.607659356273 Magnitude (Debye) : 1.63904 O 2.973303 1.512607 -2.897809 H 2.263138 2.155051 -3.057240 C 2.709050 0.719695 -1.776079 H 1.679830 0.351974 -1.811156 H 3.416481 -0.142907 -1.786098 H 2.834357 1.392988 -0.905646 Methanol-30water-NPT-pos-1_08440 FINAL SINGLE POINT ENERGY -115.608304999228 Magnitude (Debye) : 1.62536 O 2.970898 1.510119 -2.898715 H 2.283997 2.170251 -3.043536 C 2.710886 0.717486 -1.779637 H 1.678922 0.347672 -1.817199 H 3.452693 -0.116150 -1.774363 H 2.842195 1.363916 -0.913790 Methanol-30water-NPT-pos-1_08441 FINAL SINGLE POINT ENERGY -115.608378537828 Magnitude (Debye) : 1.61968 O 2.968753 1.507816 -2.900384 H 2.301469 2.187818 -3.029176 C 2.712918 0.714998 -1.782876 H 1.680482 0.340566 -1.820671 H 3.482517 -0.082554 -1.762451 H 2.849564 1.331932 -0.915588 Methanol-30water-NPT-pos-1_08442 FINAL SINGLE POINT ENERGY -115.608100760942 Magnitude (Debye) : 1.61857 O 2.966930 1.505718 -2.902817 H 2.314698 2.208502 -3.014294 C 2.715109 0.712095 -1.785975 H 1.685747 0.330053 -1.821507 H 3.505899 -0.045646 -1.751560 H 2.856080 1.301723 -0.907530 Methanol-30water-NPT-pos-1_08443 FINAL SINGLE POINT ENERGY -115.607557889968 Magnitude (Debye) : 1.61792 O 2.965346 1.503945 -2.905973 H 2.324655 2.231122 -2.998729 C 2.717393 0.708880 -1.788963 H 1.695175 0.315596 -1.819837 H 3.524417 -0.010087 -1.742743 H 2.861037 1.276417 -0.888637 Methanol-30water-NPT-pos-1_08444 FINAL SINGLE POINT ENERGY -115.606739517084 Magnitude (Debye) : 1.61526 O 2.963825 1.502684 -2.909765 H 2.333414 2.253097 -2.982291 C 2.719738 0.705677 -1.791647 H 1.708406 0.296735 -1.815981 H 3.540686 0.019369 -1.736763 H 2.863334 1.256845 -0.861523 Methanol-30water-NPT-pos-1_08445 FINAL SINGLE POINT ENERGY -115.605857525680 Magnitude (Debye) : 1.61137 O 2.962172 1.502107 -2.914054 H 2.343011 2.271672 -2.965013 C 2.722201 0.702877 -1.793674 H 1.724453 0.273141 -1.810437 H 3.557159 0.039167 -1.734040 H 2.861765 1.242102 -0.831525 Methanol-30water-NPT-pos-1_08446 FINAL SINGLE POINT ENERGY -115.605425708509 Magnitude (Debye) : 1.60983 O 2.960230 1.502296 -2.918661 H 2.354599 2.285033 -2.947227 C 2.724961 0.700752 -1.794678 H 1.742106 0.244715 -1.803864 H 3.574815 0.047993 -1.734696 H 2.855467 1.230689 -0.804659 Methanol-30water-NPT-pos-1_08447 FINAL SINGLE POINT ENERGY -115.605726549426 Magnitude (Debye) : 1.61510 O 2.957909 1.503209 -2.923385 H 2.368101 2.292953 -2.929481 C 2.728288 0.699349 -1.794394 H 1.760438 0.211746 -1.797050 H 3.592619 0.046964 -1.738637 H 2.844204 1.221339 -0.785924 Methanol-30water-NPT-pos-1_08448 FINAL SINGLE POINT ENERGY -115.606623839350 Magnitude (Debye) : 1.63004 O 2.955193 1.504680 -2.928029 H 2.382286 2.296898 -2.912366 C 2.732456 0.698507 -1.792721 H 1.779201 0.175073 -1.790877 H 3.608169 0.038913 -1.745559 H 2.828399 1.213377 -0.778419 Methanol-30water-NPT-pos-1_08449 FINAL SINGLE POINT ENERGY -115.607757608659 Magnitude (Debye) : 1.65425 O 2.952130 1.506456 -2.932422 H 2.395198 2.299574 -2.896373 C 2.737641 0.697917 -1.789757 H 1.798867 0.136146 -1.786252 H 3.618941 0.027308 -1.754910 H 2.809020 1.206857 -0.782970 Methanol-30water-NPT-pos-1_08450 FINAL SINGLE POINT ENERGY -115.608651794859 Magnitude (Debye) : 1.68380 O 2.948793 1.508271 -2.936432 H 2.404883 2.303886 -2.881816 C 2.743874 0.697197 -1.785810 H 1.820297 0.096903 -1.784024 H 3.623348 0.015360 -1.765877 H 2.787374 1.202626 -0.797963 Methanol-30water-NPT-pos-1_08451 FINAL SINGLE POINT ENERGY -115.608892507646 Magnitude (Debye) : 1.71263 O 2.945222 1.509930 -2.939960 H 2.410229 2.311568 -2.868869 C 2.751038 0.695958 -1.781390 H 1.844201 0.059470 -1.784870 H 3.621320 0.005478 -1.777423 H 2.764864 1.202317 -0.819392 Methanol-30water-NPT-pos-1_08452 FINAL SINGLE POINT ENERGY -115.608296590742 Magnitude (Debye) : 1.73501 O 2.941394 1.511366 -2.942927 H 2.411477 2.322245 -2.857705 C 2.758916 0.693867 -1.777154 H 1.870684 0.025820 -1.789207 H 3.614475 -0.001007 -1.788370 H 2.742707 1.208086 -0.841530 Methanol-30water-NPT-pos-1_08453 FINAL SINGLE POINT ENERGY -115.607192210733 Magnitude (Debye) : 1.74762 O 2.937238 1.512631 -2.945274 H 2.409995 2.333640 -2.848580 C 2.767234 0.690747 -1.773744 H 1.899010 -0.002521 -1.797137 H 3.606000 -0.003915 -1.797512 H 2.721734 1.221798 -0.858731 Methanol-30water-NPT-pos-1_08454 FINAL SINGLE POINT ENERGY -115.606115524140 Magnitude (Debye) : 1.74994 O 2.932676 1.513828 -2.946964 H 2.407530 2.342766 -2.841776 C 2.775695 0.686686 -1.771567 H 1.927625 -0.024672 -1.808440 H 3.600190 -0.004040 -1.803724 H 2.702458 1.243675 -0.868032 Methanol-30water-NPT-pos-1_08455 FINAL SINGLE POINT ENERGY -115.605242165800 Magnitude (Debye) : 1.74340 O 2.927674 1.515022 -2.947982 H 2.405430 2.347246 -2.837449 C 2.784012 0.682074 -1.770666 H 1.954402 -0.040488 -1.822618 H 3.601506 -0.002611 -1.806055 H 2.685385 1.271348 -0.870586 Methanol-30water-NPT-pos-1_08456 FINAL SINGLE POINT ENERGY -115.604605984628 Magnitude (Debye) : 1.73076 O 2.922258 1.516191 -2.948340 H 2.404163 2.346208 -2.835503 C 2.791964 0.677474 -1.770801 H 1.977099 -0.050512 -1.838973 H 3.613192 -0.000384 -1.803773 H 2.671227 1.300385 -0.870481 Methanol-30water-NPT-pos-1_08457 FINAL SINGLE POINT ENERGY -115.604384999817 Magnitude (Debye) : 1.71583 O 2.916530 1.517207 -2.948076 H 2.403165 2.340595 -2.835538 C 2.799472 0.673400 -1.771663 H 1.993930 -0.055771 -1.856684 H 3.635969 0.003202 -1.796400 H 2.660768 1.325873 -0.872231 Methanol-30water-NPT-pos-1_08458 FINAL SINGLE POINT ENERGY -115.604648656527 Magnitude (Debye) : 1.70286 O 2.910659 1.517866 -2.947262 H 2.401003 2.332889 -2.836905 C 2.806627 0.670160 -1.773012 H 2.004114 -0.057431 -1.874859 H 3.667638 0.010102 -1.783786 H 2.654578 1.343828 -0.878974 Methanol-30water-NPT-pos-1_08459 FINAL SINGLE POINT ENERGY -115.605327878710 Magnitude (Debye) : 1.69540 O 2.904849 1.517955 -2.945996 H 2.395910 2.326174 -2.838855 C 2.813619 0.667836 -1.774723 H 2.008165 -0.056458 -1.892534 H 3.703929 0.022844 -1.766228 H 2.652803 1.351927 -0.891806 Methanol-30water-NPT-pos-1_08460 FINAL SINGLE POINT ENERGY -115.606225412579 Magnitude (Debye) : 1.69535 O 2.899284 1.517336 -2.944395 H 2.386610 2.322690 -2.840759 C 2.820635 0.666340 -1.776790 H 2.007800 -0.053472 -1.908691 H 3.739960 0.043413 -1.744527 H 2.655057 1.349773 -0.909695 Methanol-30water-NPT-pos-1_08461 FINAL SINGLE POINT ENERGY -115.606890014963 Magnitude (Debye) : 1.70213 O 2.894068 1.516031 -2.942578 H 2.373093 2.322569 -2.842286 C 2.827790 0.665476 -1.779314 H 2.005500 -0.048862 -1.922309 H 3.771565 0.072515 -1.719927 H 2.660381 1.338952 -0.929613 Methanol-30water-NPT-pos-1_08462 FINAL SINGLE POINT ENERGY -115.606855383624 Magnitude (Debye) : 1.71250 O 2.889216 1.514221 -2.940659 H 2.356720 2.323744 -2.843419 C 2.835111 0.665003 -1.782480 H 2.003900 -0.043065 -1.932479 H 3.796143 0.109324 -1.693971 H 2.667277 1.322842 -0.946896 Methanol-30water-NPT-pos-1_08463 FINAL SINGLE POINT ENERGY -115.606223558642 Magnitude (Debye) : 1.72127 O 2.884690 1.512175 -2.938755 H 2.339594 2.323102 -2.844297 C 2.842535 0.664712 -1.786496 H 2.005234 -0.036832 -1.938534 H 3.813106 0.151598 -1.668285 H 2.673894 1.305851 -0.956241 Methanol-30water-NPT-pos-1_08464 FINAL SINGLE POINT ENERGY -115.605631511646 Magnitude (Debye) : 1.72271 O 2.880448 1.510149 -2.936977 H 2.323650 2.318002 -2.845056 C 2.849906 0.664542 -1.791447 H 2.010938 -0.031361 -1.940141 H 3.823922 0.196044 -1.644339 H 2.678446 1.291845 -0.953657 Methanol-30water-NPT-pos-1_08465 FINAL SINGLE POINT ENERGY -115.605353944872 Magnitude (Debye) : 1.71258 O 2.876473 1.508312 -2.935420 H 2.309980 2.307313 -2.845734 C 2.856977 0.664674 -1.797143 H 2.021484 -0.028256 -1.937328 H 3.831691 0.238908 -1.623240 H 2.679747 1.282421 -0.938641 Methanol-30water-NPT-pos-1_08466 FINAL SINGLE POINT ENERGY -115.605045576827 Magnitude (Debye) : 1.69036 O 2.872791 1.506719 -2.934163 H 2.298509 2.291802 -2.846263 C 2.863475 0.665493 -1.803083 H 2.036457 -0.029337 -1.930460 H 3.840087 0.276776 -1.605658 H 2.677481 1.276528 -0.914765 Methanol-30water-NPT-pos-1_08467 FINAL SINGLE POINT ENERGY -115.604482804693 Magnitude (Debye) : 1.66081 O 2.869477 1.505321 -2.933263 H 2.288033 2.273904 -2.846501 C 2.869216 0.667402 -1.808585 H 2.054892 -0.036312 -1.920178 H 3.851827 0.307337 -1.591996 H 2.672045 1.271705 -0.888022 Methanol-30water-NPT-pos-1_08468 FINAL SINGLE POINT ENERGY -115.603984143541 Magnitude (Debye) : 1.63293 O 2.866629 1.504007 -2.932764 H 2.276683 2.256890 -2.846312 C 2.874200 0.670641 -1.812974 H 2.075829 -0.050327 -1.907309 H 3.867458 0.329771 -1.582669 H 2.664194 1.265625 -0.864496 Methanol-30water-NPT-pos-1_08469 FINAL SINGLE POINT ENERGY -115.604016814355 Magnitude (Debye) : 1.61617 O 2.864317 1.502683 -2.932689 H 2.262835 2.243501 -2.845683 C 2.878583 0.675203 -1.815693 H 2.098860 -0.071508 -1.892793 H 3.885264 0.344581 -1.578238 H 2.654765 1.256909 -0.848842 Methanol-30water-NPT-pos-1_08470 FINAL SINGLE POINT ENERGY -115.604756351252 Magnitude (Debye) : 1.61600 O 2.862523 1.501349 -2.933033 H 2.246145 2.234645 -2.844841 C 2.882577 0.680842 -1.816369 H 2.124382 -0.098686 -1.877647 H 3.902300 0.353092 -1.579234 H 2.644504 1.245311 -0.843661 Methanol-30water-NPT-pos-1_08471 FINAL SINGLE POINT ENERGY -115.605951291965 Magnitude (Debye) : 1.63108 O 2.861120 1.500121 -2.933771 H 2.227978 2.229058 -2.844278 C 2.886366 0.687132 -1.814852 H 2.153350 -0.129523 -1.862945 H 3.915715 0.356963 -1.585855 H 2.633931 1.231663 -0.849324 Methanol-30water-NPT-pos-1_08472 FINAL SINGLE POINT ENERGY -115.607112117195 Magnitude (Debye) : 1.65396 O 2.859923 1.499174 -2.934869 H 2.210838 2.224193 -2.844623 C 2.890083 0.693543 -1.811242 H 2.186692 -0.161027 -1.849792 H 3.923717 0.357863 -1.597736 H 2.623209 1.217790 -0.863884 Methanol-30water-NPT-pos-1_08473 FINAL SINGLE POINT ENERGY -115.607811219189 Magnitude (Debye) : 1.67476 O 2.858754 1.498660 -2.936290 H 2.197235 2.217595 -2.846447 C 2.893830 0.699518 -1.805902 H 2.224709 -0.190227 -1.839235 H 3.926025 0.357297 -1.613866 H 2.612010 1.206372 -0.883143 Methanol-30water-NPT-pos-1_08474 FINAL SINGLE POINT ENERGY -115.607951392714 Magnitude (Debye) : 1.68593 O 2.857502 1.498634 -2.937999 H 2.188657 2.207959 -2.850081 C 2.897691 0.704548 -1.799407 H 2.266716 -0.214757 -1.832135 H 3.923938 0.356524 -1.632639 H 2.599492 1.200561 -0.901256 Methanol-30water-NPT-pos-1_08475 FINAL SINGLE POINT ENERGY -115.607826406387 Magnitude (Debye) : 1.68522 O 2.856152 1.499031 -2.939955 H 2.184970 2.195626 -2.855537 C 2.901720 0.708279 -1.792402 H 2.310966 -0.233246 -1.829063 H 3.920096 0.356543 -1.652018 H 2.584671 1.203070 -0.912464 Methanol-30water-NPT-pos-1_08476 FINAL SINGLE POINT ENERGY -115.607645761341 Magnitude (Debye) : 1.67553 O 2.854797 1.499668 -2.942113 H 2.184317 2.182562 -2.862537 C 2.905908 0.710626 -1.785368 H 2.354822 -0.245493 -1.830225 H 3.917897 0.358166 -1.669777 H 2.567275 1.214797 -0.913731 Methanol-30water-NPT-pos-1_08477 FINAL SINGLE POINT ENERGY -115.607111891314 Magnitude (Debye) : 1.66244 O 2.853604 1.500297 -2.944418 H 2.183688 2.171712 -2.870631 C 2.910165 0.711826 -1.778472 H 2.395140 -0.252428 -1.835455 H 3.920547 0.362187 -1.683801 H 2.548490 1.233943 -0.906369 Methanol-30water-NPT-pos-1_08478 FINAL SINGLE POINT ENERGY -115.606112941682 Magnitude (Debye) : 1.65158 O 2.852736 1.500690 -2.946793 H 2.180250 2.165662 -2.879379 C 2.914386 0.712352 -1.771627 H 2.428814 -0.255801 -1.844260 H 3.929918 0.369555 -1.692350 H 2.530764 1.256592 -0.894959 Methanol-30water-NPT-pos-1_08479 FINAL SINGLE POINT ENERGY -115.605067534465 Magnitude (Debye) : 1.64704 O 2.852254 1.500734 -2.949140 H 2.172963 2.165106 -2.888508 C 2.918541 0.712724 -1.764685 H 2.453431 -0.257531 -1.855886 H 3.945751 0.381390 -1.694226 H 2.516813 1.278255 -0.884758 Methanol-30water-NPT-pos-1_08480 FINAL SINGLE POINT ENERGY -115.604483412580 Magnitude (Debye) : 1.65085 O 2.852083 1.500472 -2.951343 H 2.163247 2.168307 -2.897905 C 2.922701 0.713352 -1.757583 H 2.467822 -0.258884 -1.869352 H 3.965707 0.398736 -1.688824 H 2.508703 1.295188 -0.879742 Methanol-30water-NPT-pos-1_08481 FINAL SINGLE POINT ENERGY -115.604656862950 Magnitude (Debye) : 1.66298 O 2.852071 1.500048 -2.953298 H 2.154085 2.172085 -2.907479 C 2.927001 0.714459 -1.750402 H 2.472321 -0.259872 -1.883478 H 3.986229 0.422153 -1.676117 H 2.507381 1.305061 -0.881834 Methanol-30water-NPT-pos-1_08482 FINAL SINGLE POINT ENERGY -115.605543797253 Magnitude (Debye) : 1.68177 O 2.852087 1.499608 -2.954924 H 2.148351 2.173462 -2.917009 C 2.931572 0.716083 -1.743367 H 2.468594 -0.259304 -1.896912 H 4.003699 0.451401 -1.656614 H 2.512528 1.307217 -0.890767 Methanol-30water-NPT-pos-1_08483 FINAL SINGLE POINT ENERGY -115.606672721908 Magnitude (Debye) : 1.70459 O 2.852089 1.499226 -2.956169 H 2.147507 2.170883 -2.926103 C 2.936499 0.718120 -1.736824 H 2.459157 -0.255441 -1.908249 H 4.015415 0.485344 -1.631291 H 2.522517 1.302757 -0.904142 Methanol-30water-NPT-pos-1_08484 FINAL SINGLE POINT ENERGY -115.607307870367 Magnitude (Debye) : 1.72842 O 2.852156 1.498872 -2.957002 H 2.151062 2.164679 -2.934245 C 2.941814 0.720389 -1.731209 H 2.446794 -0.246874 -1.916215 H 4.020215 0.522068 -1.601479 H 2.534507 1.294474 -0.917691 Methanol-30water-NPT-pos-1_08485 FINAL SINGLE POINT ENERGY -115.607140971964 Magnitude (Debye) : 1.74981 O 2.852473 1.498426 -2.957412 H 2.156745 2.156885 -2.940910 C 2.947485 0.722707 -1.726972 H 2.434036 -0.233196 -1.919860 H 4.018721 0.559149 -1.568703 H 2.544867 1.286293 -0.926121 Methanol-30water-NPT-pos-1_08486 FINAL SINGLE POINT ENERGY -115.606660168711 Magnitude (Debye) : 1.76493 O 2.853276 1.497724 -2.957398 H 2.161383 2.150393 -2.945666 C 2.953382 0.725012 -1.724434 H 2.422778 -0.215336 -1.918684 H 4.013156 0.594023 -1.534478 H 2.550210 1.281885 -0.925038 Methanol-30water-NPT-pos-1_08487 FINAL SINGLE POINT ENERGY -115.606344117238 Magnitude (Debye) : 1.77027 O 2.854754 1.496646 -2.956956 H 2.162400 2.147541 -2.948237 C 2.959237 0.727479 -1.723601 H 2.414061 -0.195504 -1.912671 H 4.006639 0.624378 -1.500140 H 2.548746 1.282889 -0.913339 Methanol-30water-NPT-pos-1_08488 FINAL SINGLE POINT ENERGY -115.605889750682 Magnitude (Debye) : 1.76452 O 2.856959 1.495192 -2.956072 H 2.159255 2.148766 -2.948504 C 2.964683 0.730532 -1.724102 H 2.408058 -0.176797 -1.902213 H 4.002049 0.648479 -1.466811 H 2.540940 1.288233 -0.894110 Methanol-30water-NPT-pos-1_08489 FINAL SINGLE POINT ENERGY -115.604921518185 Magnitude (Debye) : 1.75028 O 2.859791 1.493496 -2.954732 H 2.153728 2.152365 -2.946477 C 2.969388 0.734681 -1.725326 H 2.404371 -0.162452 -1.887963 H 4.000875 0.665315 -1.435559 H 2.528880 1.295224 -0.873013 Methanol-30water-NPT-pos-1_08490 FINAL SINGLE POINT ENERGY -115.603805215863 Magnitude (Debye) : 1.73351 O 2.863074 1.491766 -2.952931 H 2.148819 2.155572 -2.942282 C 2.973160 0.740325 -1.726635 H 2.402585 -0.154861 -1.870659 H 4.002743 0.674557 -1.407595 H 2.515132 1.301184 -0.855812 Methanol-30water-NPT-pos-1_08491 FINAL SINGLE POINT ENERGY -115.603346742088 Magnitude (Debye) : 1.72077 O 2.866652 1.490185 -2.950681 H 2.147216 2.155987 -2.936144 C 2.975936 0.747603 -1.727492 H 2.402846 -0.154727 -1.851007 H 4.005865 0.676437 -1.384292 H 2.501921 1.304406 -0.846771 Methanol-30water-NPT-pos-1_08492 FINAL SINGLE POINT ENERGY -115.603980583179 Magnitude (Debye) : 1.71632 O 2.870446 1.488857 -2.948007 H 2.150237 2.152541 -2.928352 C 2.977703 0.756366 -1.727515 H 2.406048 -0.160820 -1.829718 H 4.008017 0.671642 -1.366967 H 2.490755 1.304411 -0.848083 Methanol-30water-NPT-pos-1_08493 FINAL SINGLE POINT ENERGY -115.605433075158 Magnitude (Debye) : 1.72056 O 2.874469 1.487778 -2.944951 H 2.157456 2.145811 -2.919229 C 2.978468 0.766217 -1.726487 H 2.413478 -0.170508 -1.807626 H 4.007464 0.661238 -1.356580 H 2.482263 1.301901 -0.859771 Methanol-30water-NPT-pos-1_08494 FINAL SINGLE POINT ENERGY -115.606944381789 Magnitude (Debye) : 1.73032 O 2.878814 1.486855 -2.941576 H 2.166888 2.137816 -2.909118 C 2.978265 0.776607 -1.724357 H 2.426176 -0.180725 -1.785774 H 4.003512 0.646597 -1.353485 H 2.476089 1.298667 -0.879706 Methanol-30water-NPT-pos-1_08495 FINAL SINGLE POINT ENERGY -115.607745717583 Magnitude (Debye) : 1.74043 O 2.883606 1.485954 -2.937969 H 2.175751 2.131291 -2.898375 C 2.977194 0.786921 -1.721254 H 2.444371 -0.188858 -1.765364 H 3.996674 0.629311 -1.357312 H 2.470845 1.297431 -0.903753 Methanol-30water-NPT-pos-1_08496 FINAL SINGLE POINT ENERGY -115.607659995260 Magnitude (Debye) : 1.74587 O 2.888927 1.484967 -2.934228 H 2.181711 2.128520 -2.887405 C 2.975429 0.796568 -1.717450 H 2.467198 -0.193311 -1.747611 H 3.988510 0.611104 -1.366974 H 2.464345 1.301430 -0.926388 Methanol-30water-NPT-pos-1_08497 FINAL SINGLE POINT ENERGY -115.607115097597 Magnitude (Debye) : 1.74353 O 2.894737 1.483892 -2.930455 H 2.184120 2.130196 -2.876735 C 2.973183 0.805083 -1.713252 H 2.492692 -0.193717 -1.733561 H 3.981206 0.593754 -1.380811 H 2.454464 1.313456 -0.942270 Methanol-30water-NPT-pos-1_08498 FINAL SINGLE POINT ENERGY -115.606485765019 Magnitude (Debye) : 1.73298 O 2.900865 1.482845 -2.926739 H 2.184362 2.135112 -2.867040 C 2.970622 0.812249 -1.708824 H 2.518026 -0.190865 -1.723922 H 3.976933 0.579043 -1.396856 H 2.440553 1.334466 -0.948465 Methanol-30water-NPT-pos-1_08499 FINAL SINGLE POINT ENERGY -115.605611163177 Magnitude (Debye) : 1.71632 O 2.907077 1.482020 -2.923163 H 2.185023 2.140937 -2.859092 C 2.967822 0.818150 -1.704093 H 2.539952 -0.186372 -1.718971 H 3.977158 0.568705 -1.413154 H 2.424384 1.362702 -0.945741 Methanol-30water-NPT-pos-1_08500 FINAL SINGLE POINT ENERGY -115.604461829064 Magnitude (Debye) : 1.69756 O 2.913155 1.481604 -2.919794 H 2.188573 2.145423 -2.853622 C 2.964811 0.823093 -1.698814 H 2.555410 -0.182087 -1.718525 H 3.982107 0.564301 -1.428029 H 2.409543 1.394254 -0.937632 Methanol-30water-NPT-pos-1_08501 FINAL SINGLE POINT ENERGY -115.603538803467 Magnitude (Debye) : 1.68151 O 2.918960 1.481714 -2.916681 H 2.196369 2.147330 -2.851177 C 2.961647 0.827431 -1.692735 H 2.562161 -0.179317 -1.721989 H 3.990639 0.567010 -1.440215 H 2.399856 1.424581 -0.928345 Methanol-30water-NPT-pos-1_08502 FINAL SINGLE POINT ENERGY -115.603471182227 Magnitude (Debye) : 1.67254 O 2.924451 1.482362 -2.913853 H 2.208199 2.146840 -2.852022 C 2.958444 0.831419 -1.685719 H 2.559254 -0.178153 -1.728431 H 4.000572 0.577358 -1.448829 H 2.398115 1.449835 -0.921187 Methanol-30water-NPT-pos-1_08503 FINAL SINGLE POINT ENERGY -115.604378782308 Magnitude (Debye) : 1.67351 O 2.929678 1.483454 -2.911315 H 2.222337 2.145519 -2.856121 C 2.955353 0.835161 -1.677784 H 2.547132 -0.177313 -1.736673 H 4.009333 0.595025 -1.453284 H 2.405524 1.467565 -0.917904 Methanol-30water-NPT-pos-1_08504 FINAL SINGLE POINT ENERGY -115.605847820463 Magnitude (Debye) : 1.68518 O 2.934749 1.484826 -2.909058 H 2.236132 2.145784 -2.863203 C 2.952518 0.838622 -1.669116 H 2.527376 -0.174613 -1.745377 H 4.014668 0.618801 -1.453198 H 2.421590 1.477023 -0.918514 Methanol-30water-NPT-pos-1_08505 FINAL SINGLE POINT ENERGY -115.607223308876 Magnitude (Debye) : 1.70573 O 2.939757 1.486313 -2.907047 H 2.247094 2.149864 -2.872878 C 2.950064 0.841680 -1.660046 H 2.502235 -0.167801 -1.753149 H 4.015238 0.646694 -1.448357 H 2.444191 1.479297 -0.921296 Methanol-30water-NPT-pos-1_08506 FINAL SINGLE POINT ENERGY -115.607867362594 Magnitude (Debye) : 1.73083 O 2.944717 1.487825 -2.905235 H 2.254141 2.158599 -2.884719 C 2.948081 0.844178 -1.651035 H 2.474123 -0.155330 -1.758673 H 4.010989 0.676157 -1.438709 H 2.469832 1.477267 -0.922950 Methanol-30water-NPT-pos-1_08507 FINAL SINGLE POINT ENERGY -115.607609912936 Magnitude (Debye) : 1.75450 O 2.949542 1.489389 -2.903574 H 2.258156 2.170856 -2.898259 C 2.946620 0.845987 -1.642604 H 2.445197 -0.136845 -1.760845 H 4.003206 0.704383 -1.424388 H 2.494288 1.475058 -0.919285 Methanol-30water-NPT-pos-1_08508 FINAL SINGLE POINT ENERGY -115.606994275084 Magnitude (Debye) : 1.77072 O 2.954088 1.491126 -2.902022 H 2.261422 2.184063 -2.912913 C 2.945651 0.847119 -1.635201 H 2.417044 -0.113337 -1.758887 H 3.994166 0.728624 -1.405731 H 2.513842 1.476599 -0.906825 Methanol-30water-NPT-pos-1_08509 FINAL SINGLE POINT ENERGY -115.606582881215 Magnitude (Debye) : 1.77514 O 2.958237 1.493170 -2.900553 H 2.266386 2.195437 -2.927945 C 2.945036 0.847852 -1.629019 H 2.390503 -0.086994 -1.752409 H 3.986348 0.746514 -1.383323 H 2.526668 1.483706 -0.884906 Methanol-30water-NPT-pos-1_08510 FINAL SINGLE POINT ENERGY -115.606287195331 Magnitude (Debye) : 1.76682 O 2.961941 1.495592 -2.899129 H 2.274605 2.203077 -2.942538 C 2.944562 0.848733 -1.623909 H 2.365660 -0.060752 -1.741396 H 3.981392 0.756318 -1.358066 H 2.533265 1.495235 -0.856551 Methanol-30water-NPT-pos-1_08511 FINAL SINGLE POINT ENERGY -115.605842679471 Magnitude (Debye) : 1.74933 O 2.965241 1.498353 -2.897691 H 2.286210 2.206574 -2.955903 C 2.944047 0.850420 -1.619479 H 2.342125 -0.037563 -1.726142 H 3.979360 0.757042 -1.331269 H 2.535616 1.508162 -0.827141 Methanol-30water-NPT-pos-1_08512 FINAL SINGLE POINT ENERGY -115.605364979689 Magnitude (Debye) : 1.72990 O 2.968265 1.501305 -2.896157 H 2.299880 2.207102 -2.967411 C 2.943399 0.853457 -1.615269 H 2.319558 -0.019514 -1.707159 H 3.978743 0.748435 -1.304630 H 2.535998 1.519370 -0.802214 Methanol-30water-NPT-pos-1_08513 FINAL SINGLE POINT ENERGY -115.605204364562 Magnitude (Debye) : 1.71644 O 2.971188 1.504213 -2.894419 H 2.313255 2.207011 -2.976670 C 2.942570 0.858117 -1.610892 H 2.298199 -0.007167 -1.685108 H 3.977193 0.730919 -1.280060 H 2.536251 1.526814 -0.785934 Methanol-30water-NPT-pos-1_08514 FINAL SINGLE POINT ENERGY -115.605593851032 Magnitude (Debye) : 1.71412 O 2.974176 1.506821 -2.892362 H 2.323799 2.208894 -2.983479 C 2.941493 0.864375 -1.606091 H 2.279048 0.000506 -1.660811 H 3.972459 0.705502 -1.259381 H 2.537516 1.529942 -0.780443 Methanol-30water-NPT-pos-1_08515 FINAL SINGLE POINT ENERGY -115.606422265200 Magnitude (Debye) : 1.72322 O 2.977324 1.508940 -2.889885 H 2.329927 2.214330 -2.987669 C 2.940070 0.871952 -1.600778 H 2.263535 0.005545 -1.635290 H 3.963114 0.673650 -1.244047 H 2.540162 1.529744 -0.785669 Methanol-30water-NPT-pos-1_08516 FINAL SINGLE POINT ENERGY -115.607120883229 Magnitude (Debye) : 1.73909 O 2.980616 1.510509 -2.886927 H 2.331799 2.222989 -2.988940 C 2.938203 0.880403 -1.595042 H 2.252894 0.010178 -1.609761 H 3.948895 0.637158 -1.234944 H 2.543772 1.528702 -0.799306 Methanol-30water-NPT-pos-1_08517 FINAL SINGLE POINT ENERGY -115.607127060827 Magnitude (Debye) : 1.75444 O 2.983946 1.511602 -2.883490 H 2.331161 2.232793 -2.986872 C 2.935853 0.889194 -1.589155 H 2.247606 0.016149 -1.585534 H 3.930710 0.597998 -1.232305 H 2.547224 1.530584 -0.817026 Methanol-30water-NPT-pos-1_08518 FINAL SINGLE POINT ENERGY -115.606577393228 Magnitude (Debye) : 1.76276 O 2.987187 1.512358 -2.879624 H 2.330399 2.241005 -2.981104 C 2.933059 0.897798 -1.583501 H 2.247077 0.024372 -1.563864 H 3.910360 0.558209 -1.235737 H 2.549056 1.539731 -0.833376 Methanol-30water-NPT-pos-1_08519 FINAL SINGLE POINT ENERGY -115.606254866627 Magnitude (Debye) : 1.76094 O 2.990238 1.512905 -2.875407 H 2.331507 2.245404 -2.971550 C 2.929901 0.905823 -1.578423 H 2.249581 0.034881 -1.545786 H 3.890072 0.519828 -1.244342 H 2.548344 1.559505 -0.843700 Methanol-30water-NPT-pos-1_08520 FINAL SINGLE POINT ENERGY -115.606502623911 Magnitude (Debye) : 1.74981 O 2.993054 1.513306 -2.870911 H 2.335428 2.245066 -2.958527 C 2.926423 0.913146 -1.574037 H 2.252478 0.047003 -1.531971 H 3.871966 0.484855 -1.256912 H 2.545723 1.590366 -0.846357 Methanol-30water-NPT-pos-1_08521 FINAL SINGLE POINT ENERGY -115.606736006711 Magnitude (Debye) : 1.73307 O 2.995653 1.513543 -2.866194 H 2.341805 2.240636 -2.942767 C 2.922610 0.919943 -1.570171 H 2.252689 0.059721 -1.522666 H 3.857602 0.455221 -1.272139 H 2.543590 1.629183 -0.843307 Methanol-30water-NPT-pos-1_08522 FINAL SINGLE POINT ENERGY -115.606443935942 Magnitude (Debye) : 1.71590 O 2.998102 1.513518 -2.861294 H 2.349097 2.234162 -2.925317 C 2.918430 0.926539 -1.566502 H 2.247380 0.072171 -1.517696 H 3.847698 0.432663 -1.288775 H 2.545100 1.670562 -0.838490 Methanol-30water-NPT-pos-1_08523 FINAL SINGLE POINT ENERGY -115.605906079648 Magnitude (Debye) : 1.70345 O 3.000481 1.513103 -2.856231 H 2.355113 2.228428 -2.907357 C 2.913876 0.933215 -1.562715 H 2.234711 0.084165 -1.516536 H 3.842090 0.418537 -1.305701 H 2.552906 1.708937 -0.835686 Methanol-30water-NPT-pos-1_08524 FINAL SINGLE POINT ENERGY -115.605753264369 Magnitude (Debye) : 1.69954 O 3.002836 1.512201 -2.851027 H 2.357968 2.225823 -2.890032 C 2.908968 0.940084 -1.558617 H 2.214332 0.096485 -1.518404 H 3.839909 0.413590 -1.321897 H 2.568455 1.740046 -0.837266 Methanol-30water-NPT-pos-1_08525 FINAL SINGLE POINT ENERGY -115.606177921808 Magnitude (Debye) : 1.70551 O 3.005132 1.510831 -2.845724 H 2.357107 2.227187 -2.874352 C 2.903747 0.947074 -1.554161 H 2.187410 0.110731 -1.522328 H 3.839917 0.417765 -1.336391 H 2.591854 1.761591 -0.843801 Methanol-30water-NPT-pos-1_08526 FINAL SINGLE POINT ENERGY -115.606739880199 Magnitude (Debye) : 1.71970 O 3.007239 1.509149 -2.840399 H 2.353671 2.231401 -2.861162 C 2.898279 0.953973 -1.549453 H 2.156202 0.128771 -1.527198 H 3.840882 0.430099 -1.348242 H 2.622004 1.773498 -0.854053 Methanol-30water-NPT-pos-1_08527 FINAL SINGLE POINT ENERGY -115.606824625790 Magnitude (Debye) : 1.73776 O 3.008988 1.507408 -2.835166 H 2.349917 2.236098 -2.851177 C 2.892658 0.960481 -1.544730 H 2.123397 0.152095 -1.531826 H 3.841884 0.448733 -1.356576 H 2.656856 1.777972 -0.865126 Methanol-30water-NPT-pos-1_08528 FINAL SINGLE POINT ENERGY -115.606294861667 Magnitude (Debye) : 1.75396 O 3.010226 1.505866 -2.830166 H 2.348143 2.238889 -2.844997 C 2.887012 0.966273 -1.540311 H 2.091476 0.181337 -1.535016 H 3.842458 0.471065 -1.360670 H 2.693818 1.779173 -0.872925 Methanol-30water-NPT-pos-1_08529 FINAL SINGLE POINT ENERGY -115.605708812236 Magnitude (Debye) : 1.76287 O 3.010869 1.504720 -2.825550 H 2.349780 2.238386 -2.843073 C 2.881477 0.971096 -1.536503 H 2.062223 0.216060 -1.535648 H 3.842541 0.494034 -1.360048 H 2.730359 1.782016 -0.873276 Methanol-30water-NPT-pos-1_08530 FINAL SINGLE POINT ENERGY -115.605653935821 Magnitude (Debye) : 1.76066 O 3.010928 1.504056 -2.821450 H 2.354931 2.234701 -2.845673 C 2.876182 0.974923 -1.533458 H 2.036435 0.254788 -1.532756 H 3.842232 0.514521 -1.354565 H 2.764632 1.789974 -0.863749 Methanol-30water-NPT-pos-1_08531 FINAL SINGLE POINT ENERGY -115.605877900069 Magnitude (Debye) : 1.74626 O 3.010502 1.503841 -2.817960 H 2.362326 2.229431 -2.852867 C 2.871262 0.978070 -1.531057 H 2.013835 0.295245 -1.525595 H 3.841417 0.529787 -1.344457 H 2.795644 1.803181 -0.845146 Methanol-30water-NPT-pos-1_08532 FINAL SINGLE POINT ENERGY -115.605741737952 Magnitude (Debye) : 1.72248 O 3.009740 1.503939 -2.815112 H 2.369732 2.225133 -2.864538 C 2.866884 0.981116 -1.528940 H 1.993293 0.334794 -1.513692 H 3.839472 0.537828 -1.330361 H 2.822897 1.818644 -0.821253 Methanol-30water-NPT-pos-1_08533 FINAL SINGLE POINT ENERGY -115.605258390372 Magnitude (Debye) : 1.69567 O 3.008790 1.504178 -2.812876 H 2.374870 2.224249 -2.880369 C 2.863237 0.984683 -1.526657 H 1.973403 0.371029 -1.496891 H 3.835223 0.537532 -1.313292 H 2.846023 1.832259 -0.797086 Methanol-30water-NPT-pos-1_08534 FINAL SINGLE POINT ENERGY -115.605012570715 Magnitude (Debye) : 1.67317 O 3.007730 1.504435 -2.811179 H 2.376554 2.227828 -2.899770 C 2.860466 0.989231 -1.523810 H 1.953302 0.402379 -1.475392 H 3.827217 0.528642 -1.294568 H 2.864718 1.840717 -0.777143 Methanol-30water-NPT-pos-1_08535 FINAL SINGLE POINT ENERGY -115.605377380038 Magnitude (Debye) : 1.66006 O 3.006544 1.504692 -2.809948 H 2.375327 2.234822 -2.921747 C 2.858593 0.994970 -1.520128 H 1.933307 0.428425 -1.449814 H 3.814150 0.511589 -1.275678 H 2.878871 1.842409 -0.764430 Methanol-30water-NPT-pos-1_08536 FINAL SINGLE POINT ENERGY -115.606215744282 Magnitude (Debye) : 1.65706 O 3.005149 1.505022 -2.809132 H 2.373074 2.242594 -2.944889 C 2.857491 1.001864 -1.515492 H 1.914932 0.449773 -1.421227 H 3.795229 0.487294 -1.258127 H 2.888683 1.837635 -0.760078 Methanol-30water-NPT-pos-1_08537 FINAL SINGLE POINT ENERGY -115.607142446851 Magnitude (Debye) : 1.66084 O 3.003460 1.505517 -2.808713 H 2.371965 2.248212 -2.967544 C 2.856923 1.009674 -1.509937 H 1.900264 0.467591 -1.391094 H 3.770355 0.457001 -1.243277 H 2.894733 1.828566 -0.763229 Methanol-30water-NPT-pos-1_08538 FINAL SINGLE POINT ENERGY -115.607824967670 Magnitude (Debye) : 1.66603 O 3.001444 1.506221 -2.808687 H 2.373486 2.249655 -2.988154 C 2.856609 1.018000 -1.503652 H 1.891106 0.483119 -1.361114 H 3.740113 0.422179 -1.232229 H 2.898004 1.819062 -0.771096 Methanol-30water-NPT-pos-1_08539 FINAL SINGLE POINT ENERGY -115.608144460341 Magnitude (Debye) : 1.66802 O 2.999145 1.507086 -2.809042 H 2.377907 2.246457 -3.005570 C 2.856291 1.026348 -1.496964 H 1.888277 0.497356 -1.332998 H 3.705631 0.384489 -1.225736 H 2.899852 1.814095 -0.779464 Methanol-30water-NPT-pos-1_08540 FINAL SINGLE POINT ENERGY -115.608335867699 Magnitude (Debye) : 1.66518 O 2.996670 1.507967 -2.809729 H 2.384167 2.239816 -3.019235 C 2.855776 1.034242 -1.490241 H 1.891253 0.510940 -1.308229 H 3.668396 0.345799 -1.224166 H 2.901874 1.818323 -0.784013 Methanol-30water-NPT-pos-1_08541 FINAL SINGLE POINT ENERGY -115.608545655373 Magnitude (Debye) : 1.65928 O 2.994162 1.508633 -2.810640 H 2.390122 2.232241 -3.029212 C 2.854959 1.041396 -1.483752 H 1.898125 0.524169 -1.287866 H 3.630095 0.308146 -1.227488 H 2.905663 1.833912 -0.782363 Methanol-30water-NPT-pos-1_08542 FINAL SINGLE POINT ENERGY -115.608404686376 Magnitude (Debye) : 1.65381 O 2.991748 1.508829 -2.811615 H 2.393232 2.226710 -3.035979 C 2.853826 1.047837 -1.477554 H 1.905870 0.537102 -1.272430 H 3.592528 0.273612 -1.235305 H 2.912529 1.859044 -0.775437 Methanol-30water-NPT-pos-1_08543 FINAL SINGLE POINT ENERGY -115.607551856250 Magnitude (Debye) : 1.65198 O 2.989493 1.508363 -2.812487 H 2.391627 2.225389 -3.040000 C 2.852438 1.053854 -1.471553 H 1.910967 0.549736 -1.261915 H 3.557536 0.244085 -1.246921 H 2.923309 1.888641 -0.766773 Methanol-30water-NPT-pos-1_08544 FINAL SINGLE POINT ENERGY -115.606232109245 Magnitude (Debye) : 1.65534 O 2.987352 1.507186 -2.813131 H 2.385065 2.228523 -3.041290 C 2.850880 1.059811 -1.465639 H 1.910307 0.562263 -1.255937 H 3.526872 0.221013 -1.261423 H 2.938322 1.916637 -0.760529 Methanol-30water-NPT-pos-1_08545 FINAL SINGLE POINT ENERGY -115.605099981254 Magnitude (Debye) : 1.66377 O 2.985179 1.505409 -2.813497 H 2.375059 2.234344 -3.039349 C 2.849203 1.065979 -1.459794 H 1.902186 0.575322 -1.253970 H 3.502017 0.205248 -1.277766 H 2.957426 1.937976 -0.759828 Methanol-30water-NPT-pos-1_08546 FINAL SINGLE POINT ENERGY -115.604712334892 Magnitude (Debye) : 1.67611 O 2.982786 1.503241 -2.813595 H 2.364092 2.240076 -3.033511 C 2.847379 1.072448 -1.454115 H 1.886903 0.590072 -1.255511 H 3.483999 0.197007 -1.294825 H 2.980147 1.949631 -0.766027 Methanol-30water-NPT-pos-1_08547 FINAL SINGLE POINT ENERGY -115.605165787785 Magnitude (Debye) : 1.69103 O 2.980010 1.500902 -2.813474 H 2.354566 2.243218 -3.023399 C 2.845307 1.079120 -1.448811 H 1.866643 0.607946 -1.260113 H 3.473281 0.195911 -1.311459 H 3.005848 1.950951 -0.778574 Methanol-30water-NPT-pos-1_08548 FINAL SINGLE POINT ENERGY -115.606084169957 Magnitude (Debye) : 1.70739 O 2.976760 1.498566 -2.813195 H 2.348036 2.242434 -3.009200 C 2.842851 1.085728 -1.444196 H 1.844709 0.630202 -1.267276 H 3.469731 0.201077 -1.326568 H 3.033957 1.943706 -0.795137 Methanol-30water-NPT-pos-1_08549 FINAL SINGLE POINT ENERGY -115.606945082460 Magnitude (Debye) : 1.72412 O 2.973019 1.496319 -2.812807 H 2.344845 2.237903 -2.991728 C 2.839882 1.091886 -1.440651 H 1.824521 0.657488 -1.276333 H 3.472658 0.211227 -1.339171 H 3.064168 1.931809 -0.811988 Methanol-30water-NPT-pos-1_08550 FINAL SINGLE POINT ENERGY -115.607527298920 Magnitude (Debye) : 1.73966 O 2.968837 1.494154 -2.812335 H 2.344083 2.231275 -2.972303 C 2.836324 1.097182 -1.438561 H 1.808747 0.689604 -1.286391 H 3.480887 0.224827 -1.348464 H 3.096493 1.920304 -0.824896 Methanol-30water-NPT-pos-1_08551 FINAL SINGLE POINT ENERGY -115.607996319784 Magnitude (Debye) : 1.75179 O 2.964303 1.491994 -2.811774 H 2.343896 2.225233 -2.952523 C 2.832217 1.101334 -1.438187 H 1.798710 0.725485 -1.296339 H 3.492854 0.240257 -1.353883 H 3.130888 1.913383 -0.830669 Methanol-30water-NPT-pos-1_08552 FINAL SINGLE POINT ENERGY -115.608237787059 Magnitude (Debye) : 1.75808 O 2.959513 1.489746 -2.811119 H 2.342235 2.222573 -2.933933 C 2.827802 1.104353 -1.439556 H 1.794085 0.763341 -1.304894 H 3.506716 0.255986 -1.355134 H 3.166487 1.912312 -0.828692 Methanol-30water-NPT-pos-1_08553 FINAL SINGLE POINT ENERGY -115.607699083118 Magnitude (Debye) : 1.75724 O 2.954515 1.487384 -2.810388 H 2.337907 2.224974 -2.917728 C 2.823560 1.106552 -1.442437 H 1.792949 0.800946 -1.310686 H 3.520469 0.270722 -1.352219 H 3.201135 1.915084 -0.821158 Methanol-30water-NPT-pos-1_08554 FINAL SINGLE POINT ENERGY -115.606217281027 Magnitude (Debye) : 1.75017 O 2.949276 1.485005 -2.809641 H 2.331299 2.232144 -2.904619 C 2.820126 1.108384 -1.446452 H 1.792362 0.836016 -1.312393 H 3.532109 0.283451 -1.345448 H 3.231808 1.918105 -0.811776 Methanol-30water-NPT-pos-1_08555 FINAL SINGLE POINT ENERGY -115.604458895012 Magnitude (Debye) : 1.73965 O 2.943702 1.482809 -2.808980 H 2.324202 2.242023 -2.894905 C 2.818100 1.110252 -1.451194 H 1.789567 0.866657 -1.308965 H 3.539842 0.293377 -1.335427 H 3.255558 1.918208 -0.804167 Methanol-30water-NPT-pos-1_08556 FINAL SINGLE POINT ENERGY -115.603411020240 Magnitude (Debye) : 1.72893 O 2.937693 1.481031 -2.808538 H 2.318883 2.251873 -2.888639 C 2.817852 1.112403 -1.456289 H 1.783437 0.891686 -1.299892 H 3.542304 0.299806 -1.323014 H 3.270303 1.913742 -0.800877 Methanol-30water-NPT-pos-1_08557 FINAL SINGLE POINT ENERGY -115.603564644185 Magnitude (Debye) : 1.72020 O 2.931200 1.479862 -2.808464 H 2.317119 2.259458 -2.885746 C 2.819415 1.114906 -1.461424 H 1.775250 0.910662 -1.285429 H 3.538735 0.302078 -1.309255 H 3.275242 1.904832 -0.803014 Methanol-30water-NPT-pos-1_08558 FINAL SINGLE POINT ENERGY -115.604679960913 Magnitude (Debye) : 1.71402 O 2.924250 1.479389 -2.808900 H 2.319598 2.263789 -2.886074 C 2.822501 1.117669 -1.466348 H 1.768137 0.923642 -1.266631 H 3.529029 0.299594 -1.295289 H 3.271003 1.893276 -0.810168 Methanol-30water-NPT-pos-1_08559 FINAL SINGLE POINT ENERGY -115.606083203281 Magnitude (Debye) : 1.70962 O 2.916927 1.479579 -2.809956 H 2.325734 2.265390 -2.889399 C 2.826614 1.120465 -1.470893 H 1.765642 0.930882 -1.245148 H 3.513651 0.291972 -1.282261 H 3.259600 1.882272 -0.820478 Methanol-30water-NPT-pos-1_08560 FINAL SINGLE POINT ENERGY -115.607269777944 Magnitude (Debye) : 1.70562 O 2.909363 1.480275 -2.811697 H 2.333823 2.266144 -2.895436 C 2.831196 1.122967 -1.474985 H 1.770318 0.932671 -1.222856 H 3.493501 0.279270 -1.271238 H 3.244128 1.875873 -0.830975 Methanol-30water-NPT-pos-1_08561 FINAL SINGLE POINT ENERGY -115.608203559891 Magnitude (Debye) : 1.70098 O 2.901697 1.481254 -2.814141 H 2.341576 2.268665 -2.903841 C 2.835761 1.124832 -1.478612 H 1.782883 0.929323 -1.201460 H 3.469789 0.262196 -1.263157 H 3.228035 1.877859 -0.838500 Methanol-30water-NPT-pos-1_08562 FINAL SINGLE POINT ENERGY -115.608950904365 Magnitude (Debye) : 1.69553 O 2.894044 1.482302 -2.817269 H 2.346981 2.275203 -2.914151 C 2.840021 1.125832 -1.481748 H 1.801971 0.921238 -1.182163 H 3.443976 0.242161 -1.258774 H 3.214063 1.890044 -0.841178 Methanol-30water-NPT-pos-1_08563 FINAL SINGLE POINT ENERGY -115.609123324447 Magnitude (Debye) : 1.68975 O 2.886445 1.483301 -2.821049 H 2.349159 2.286457 -2.925683 C 2.843935 1.125978 -1.484275 H 1.824382 0.908964 -1.165500 H 3.417811 0.221104 -1.258645 H 3.203485 1.910997 -0.839550 Methanol-30water-NPT-pos-1_08564 FINAL SINGLE POINT ENERGY -115.608130658146 Magnitude (Debye) : 1.68429 O 2.878861 1.484271 -2.825446 H 2.348642 2.301083 -2.937481 C 2.847647 1.125508 -1.486017 H 1.845850 0.893227 -1.151398 H 3.393333 0.201119 -1.263096 H 3.196235 1.936394 -0.836297 Methanol-30water-NPT-pos-1_08565 FINAL SINGLE POINT ENERGY -115.606179788218 Magnitude (Debye) : 1.67971 O 2.871208 1.485330 -2.830429 H 2.346872 2.316331 -2.948426 C 2.851339 1.124765 -1.486822 H 1.862286 0.874987 -1.139485 H 3.372780 0.184052 -1.272218 H 3.191637 1.960764 -0.834798 Methanol-30water-NPT-pos-1_08566 FINAL SINGLE POINT ENERGY -115.604290058284 Magnitude (Debye) : 1.67679 O 2.863408 1.486623 -2.835965 H 2.345381 2.329273 -2.957464 C 2.855095 1.124055 -1.486642 H 1.871178 0.855504 -1.129563 H 3.358347 0.171236 -1.285860 H 3.189035 1.979268 -0.837757 Methanol-30water-NPT-pos-1_08567 FINAL SINGLE POINT ENERGY -115.603400457793 Magnitude (Debye) : 1.67697 O 2.855420 1.488249 -2.841999 H 2.345144 2.337867 -2.963820 C 2.858818 1.123549 -1.485541 H 1.872441 0.836355 -1.121932 H 3.351879 0.163421 -1.303633 H 3.188088 1.988744 -0.846474 Methanol-30water-NPT-pos-1_08568 FINAL SINGLE POINT ENERGY -115.603735233659 Magnitude (Debye) : 1.68231 O 2.847245 1.490218 -2.848434 H 2.346279 2.341507 -2.967111 C 2.862248 1.123249 -1.483700 H 1.868192 0.819253 -1.117344 H 3.354595 0.160857 -1.324921 H 3.188858 1.988144 -0.860642 Methanol-30water-NPT-pos-1_08569 FINAL SINGLE POINT ENERGY -115.604771872200 Magnitude (Debye) : 1.69470 O 2.838921 1.492434 -2.855126 H 2.348011 2.341159 -2.967374 C 2.865033 1.122978 -1.481422 H 1.861724 0.805721 -1.116626 H 3.366927 0.163438 -1.348927 H 3.191855 1.978699 -0.878379 Methanol-30water-NPT-pos-1_08570 FINAL SINGLE POINT ENERGY -115.605829636102 Magnitude (Debye) : 1.71462 O 2.830520 1.494720 -2.861898 H 2.348864 2.339120 -2.964994 C 2.866833 1.122412 -1.479141 H 1.856348 0.796775 -1.120260 H 3.388495 0.170855 -1.374733 H 3.198047 1.963831 -0.896473 Methanol-30water-NPT-pos-1_08571 FINAL SINGLE POINT ENERGY -115.606675734378 Magnitude (Debye) : 1.74036 O 2.822122 1.496864 -2.868565 H 2.347095 2.338289 -2.960556 C 2.867403 1.121141 -1.477377 H 1.854527 0.792731 -1.128119 H 3.418167 0.182729 -1.401370 H 3.208691 1.948456 -0.911018 Methanol-30water-NPT-pos-1_08572 FINAL SINGLE POINT ENERGY -115.607651654580 Magnitude (Debye) : 1.76807 O 2.813790 1.498708 -2.874960 H 2.341370 2.340967 -2.954644 C 2.866686 1.118822 -1.476641 H 1.857356 0.793148 -1.139368 H 3.454171 0.198687 -1.427876 H 3.224757 1.937248 -0.918697 Methanol-30water-NPT-pos-1_08573 FINAL SINGLE POINT ENERGY -115.608680030887 Magnitude (Debye) : 1.79266 O 2.805526 1.500229 -2.880960 H 2.331407 2.347677 -2.947692 C 2.864910 1.115374 -1.477302 H 1.864299 0.796847 -1.152498 H 3.494242 0.218377 -1.453328 H 3.246004 1.932322 -0.918332 Methanol-30water-NPT-pos-1_08574 FINAL SINGLE POINT ENERGY -115.608863873746 Magnitude (Debye) : 1.80965 O 2.797276 1.501557 -2.886486 H 2.318138 2.356840 -2.939995 C 2.862629 1.111070 -1.479525 H 1.873232 0.802028 -1.165473 H 3.535802 0.241390 -1.476876 H 3.270390 1.932182 -0.911540 Methanol-30water-NPT-pos-1_08575 FINAL SINGLE POINT ENERGY -115.607692717121 Magnitude (Debye) : 1.81736 O 2.788955 1.502920 -2.891500 H 2.303263 2.365587 -2.931838 C 2.860628 1.106425 -1.483316 H 1.880992 0.806531 -1.176055 H 3.576202 0.267117 -1.497786 H 3.294496 1.933010 -0.901806 Methanol-30water-NPT-pos-1_08576 FINAL SINGLE POINT ENERGY -115.605899657341 Magnitude (Debye) : 1.81766 O 2.780488 1.504550 -2.895987 H 2.288530 2.371067 -2.923582 C 2.859693 1.101981 -1.488603 H 1.884648 0.808296 -1.182317 H 3.612999 0.294578 -1.515500 H 3.314617 1.930928 -0.892881 Methanol-30water-NPT-pos-1_08577 FINAL SINGLE POINT ENERGY -115.604682604814 Magnitude (Debye) : 1.81463 O 2.771825 1.506597 -2.899934 H 2.275142 2.371506 -2.915652 C 2.860355 1.098143 -1.495265 H 1.883142 0.805904 -1.183241 H 3.644271 0.322295 -1.529686 H 3.327709 1.923524 -0.887629 Methanol-30water-NPT-pos-1_08578 FINAL SINGLE POINT ENERGY -115.604523752057 Magnitude (Debye) : 1.81211 O 2.762959 1.509092 -2.903318 H 2.263420 2.366751 -2.908465 C 2.862730 1.095112 -1.503143 H 1.878216 0.798886 -1.179059 H 3.668877 0.348279 -1.540288 H 3.331911 1.910378 -0.887526 Methanol-30water-NPT-pos-1_08579 FINAL SINGLE POINT ENERGY -115.605022505874 Magnitude (Debye) : 1.81180 O 2.753924 1.511934 -2.906108 H 2.252729 2.358345 -2.902351 C 2.866540 1.092884 -1.512055 H 1.873763 0.787577 -1.171103 H 3.686598 0.370189 -1.547554 H 3.326759 1.893069 -0.892533 Methanol-30water-NPT-pos-1_08580 FINAL SINGLE POINT ENERGY -115.605565700452 Magnitude (Debye) : 1.81268 O 2.744797 1.514930 -2.908284 H 2.241657 2.349163 -2.897511 C 2.871273 1.091287 -1.521844 H 1.874128 0.772700 -1.161289 H 3.698072 0.385657 -1.552005 H 3.313218 1.874955 -0.901132 Methanol-30water-NPT-pos-1_08581 FINAL SINGLE POINT ENERGY -115.606073683068 Magnitude (Debye) : 1.81164 O 2.735679 1.517851 -2.909854 H 2.228523 2.342484 -2.894005 C 2.876356 1.090023 -1.532420 H 1.882566 0.754966 -1.151557 H 3.704490 0.392772 -1.554354 H 3.293473 1.860636 -0.910593 Methanol-30water-NPT-pos-1_08582 FINAL SINGLE POINT ENERGY -115.606973078572 Magnitude (Debye) : 1.80503 O 2.726651 1.520531 -2.910857 H 2.212189 2.340627 -2.891780 C 2.881322 1.088743 -1.543732 H 1.900417 0.734854 -1.143483 H 3.707125 0.390637 -1.555384 H 3.270304 1.854793 -0.917774 Methanol-30water-NPT-pos-1_08583 FINAL SINGLE POINT ENERGY -115.608412690459 Magnitude (Debye) : 1.79017 O 2.717734 1.522933 -2.911378 H 2.192763 2.343816 -2.890717 C 2.885956 1.087175 -1.555686 H 1.926904 0.712528 -1.138037 H 3.706911 0.379793 -1.555859 H 3.246090 1.860316 -0.920565 Methanol-30water-NPT-pos-1_08584 FINAL SINGLE POINT ENERGY -115.609630743529 Magnitude (Debye) : 1.76651 O 2.708888 1.525163 -2.911543 H 2.171661 2.350145 -2.890661 C 2.890350 1.085258 -1.568042 H 1.959359 0.687844 -1.135495 H 3.704321 0.362280 -1.556487 H 3.222035 1.876672 -0.919236 Methanol-30water-NPT-pos-1_08585 FINAL SINGLE POINT ENERGY -115.609578568920 Magnitude (Debye) : 1.73577 O 2.700042 1.527390 -2.911508 H 2.150957 2.356634 -2.891408 C 2.894825 1.083155 -1.580409 H 1.993803 0.660450 -1.135496 H 3.699604 0.341236 -1.557954 H 3.198297 1.899930 -0.916443 Methanol-30water-NPT-pos-1_08586 FINAL SINGLE POINT ENERGY -115.608181572258 Magnitude (Debye) : 1.70148 O 2.691134 1.529766 -2.911439 H 2.132551 2.360535 -2.892680 C 2.899730 1.081131 -1.592327 H 2.025924 0.630025 -1.137327 H 3.693186 0.320196 -1.560957 H 3.174741 1.924490 -0.915813 Methanol-30water-NPT-pos-1_08587 FINAL SINGLE POINT ENERGY -115.606314499037 Magnitude (Debye) : 1.66776 O 2.682134 1.532359 -2.911484 H 2.117577 2.360208 -2.894116 C 2.905256 1.079407 -1.603358 H 2.052286 0.596718 -1.140436 H 3.685973 0.302382 -1.566184 H 3.151521 1.945037 -0.920372 Methanol-30water-NPT-pos-1_08588 FINAL SINGLE POINT ENERGY -115.604875492845 Magnitude (Debye) : 1.63838 O 2.673055 1.535130 -2.911765 H 2.106139 2.355469 -2.895317 C 2.911336 1.078061 -1.613130 H 2.071279 0.561568 -1.144898 H 3.679439 0.290202 -1.574244 H 3.129223 1.957751 -0.931652 Methanol-30water-NPT-pos-1_08589 FINAL SINGLE POINT ENERGY -115.604112694450 Magnitude (Debye) : 1.61648 O 2.663960 1.537946 -2.912371 H 2.097312 2.347588 -2.895898 C 2.917662 1.076998 -1.621381 H 2.083262 0.526574 -1.151497 H 3.675499 0.284994 -1.585574 H 3.108774 1.960816 -0.949408 Methanol-30water-NPT-pos-1_08590 FINAL SINGLE POINT ENERGY -115.603718510601 Magnitude (Debye) : 1.60448 O 2.654963 1.540601 -2.913371 H 2.089366 2.338958 -2.895547 C 2.923782 1.075977 -1.628005 H 2.089942 0.494266 -1.161338 H 3.676254 0.287016 -1.600364 H 3.091307 1.954638 -0.971629 Methanol-30water-NPT-pos-1_08591 FINAL SINGLE POINT ENERGY -115.603376078199 Magnitude (Debye) : 1.60341 O 2.646199 1.542874 -2.914812 H 2.080284 2.332337 -2.894046 C 2.929219 1.074646 -1.633104 H 2.093536 0.467032 -1.175313 H 3.683646 0.295654 -1.618535 H 3.078022 1.941885 -0.994702 Methanol-30water-NPT-pos-1_08592 FINAL SINGLE POINT ENERGY -115.603166694799 Magnitude (Debye) : 1.61224 O 2.637790 1.544609 -2.916733 H 2.068559 2.329730 -2.891271 C 2.933580 1.072583 -1.636987 H 2.096153 0.446552 -1.193744 H 3.699056 0.309827 -1.639762 H 3.070031 1.927124 -1.013889 Methanol-30water-NPT-pos-1_08593 FINAL SINGLE POINT ENERGY -115.603618030433 Magnitude (Debye) : 1.62791 O 2.629800 1.545785 -2.919161 H 2.053939 2.331382 -2.887193 C 2.936639 1.069393 -1.640096 H 2.099419 0.433467 -1.216225 H 3.722885 0.328509 -1.663525 H 3.068123 1.915512 -1.024466 Methanol-30water-NPT-pos-1_08594 FINAL SINGLE POINT ENERGY -115.605034401970 Magnitude (Debye) : 1.64611 O 2.622223 1.546528 -2.922099 H 2.037574 2.335605 -2.881892 C 2.938407 1.064878 -1.642859 H 2.104238 0.427238 -1.241624 H 3.754218 0.351153 -1.689118 H 3.072447 1.910397 -1.023541 Methanol-30water-NPT-pos-1_08595 FINAL SINGLE POINT ENERGY -115.606726186723 Magnitude (Debye) : 1.66245 O 2.615000 1.547047 -2.925507 H 2.021461 2.339583 -2.875528 C 2.939150 1.059196 -1.645547 H 2.110586 0.426136 -1.268146 H 3.790743 0.377772 -1.715633 H 3.082258 1.911279 -1.011543 Methanol-30water-NPT-pos-1_08596 FINAL SINGLE POINT ENERGY -115.607590853586 Magnitude (Debye) : 1.67425 O 2.608059 1.547549 -2.929292 H 2.007585 2.340561 -2.868312 C 2.939347 1.052840 -1.648262 H 2.117459 0.427381 -1.293516 H 3.829076 0.408617 -1.741969 H 3.095943 1.914152 -0.991979 Methanol-30water-NPT-pos-1_08597 FINAL SINGLE POINT ENERGY -115.607397258586 Magnitude (Debye) : 1.68195 O 2.601345 1.548177 -2.933312 H 1.997231 2.336786 -2.860449 C 2.939592 1.046458 -1.651029 H 2.123164 0.427569 -1.315332 H 3.865418 0.443646 -1.766927 H 3.111350 1.913851 -0.969715 Methanol-30water-NPT-pos-1_08598 FINAL SINGLE POINT ENERGY -115.606872243707 Magnitude (Debye) : 1.68902 O 2.594852 1.548969 -2.937402 H 1.990572 2.328026 -2.852113 C 2.940432 1.040640 -1.653870 H 2.126166 0.423506 -1.331609 H 3.896358 0.482094 -1.789368 H 3.126213 1.906264 -0.949255 Methanol-30water-NPT-pos-1_08599 FINAL SINGLE POINT ENERGY -115.606741812618 Magnitude (Debye) : 1.70006 O 2.588628 1.549857 -2.941390 H 1.986551 2.315695 -2.843391 C 2.942206 1.035774 -1.656816 H 2.126247 0.413231 -1.341344 H 3.919572 0.522304 -1.808400 H 3.138483 1.889374 -0.933767 Methanol-30water-NPT-pos-1_08600 FINAL SINGLE POINT ENERGY -115.606948604140 Magnitude (Debye) : 1.71829 O 2.582771 1.550684 -2.945116 H 1.983082 2.302546 -2.834247 C 2.944944 1.031976 -1.659898 H 2.125176 0.396633 -1.344795 H 3.934304 0.561795 -1.823530 H 3.146548 1.863484 -0.924697 Methanol-30water-NPT-pos-1_08601 FINAL SINGLE POINT ENERGY -115.606953326315 Magnitude (Debye) : 1.74363 O 2.577392 1.551269 -2.948447 H 1.977721 2.291759 -2.824536 C 2.948389 1.029101 -1.663169 H 2.126253 0.375210 -1.343280 H 3.941566 0.597527 -1.834774 H 3.149392 1.831125 -0.921617 Methanol-30water-NPT-pos-1_08602 FINAL SINGLE POINT ENERGY -115.606404113549 Magnitude (Debye) : 1.77225 O 2.572565 1.551498 -2.951285 H 1.968786 2.285521 -2.814143 C 2.952108 1.026821 -1.666746 H 2.133065 0.351196 -1.338687 H 3.943971 0.626319 -1.842653 H 3.146701 1.796785 -0.922214 Methanol-30water-NPT-pos-1_08603 FINAL SINGLE POINT ENERGY -115.605584320314 Magnitude (Debye) : 1.79789 O 2.568267 1.551395 -2.953556 H 1.956350 2.283829 -2.803180 C 2.955648 1.024706 -1.670826 H 2.148304 0.326677 -1.332989 H 3.945048 0.645415 -1.848030 H 3.138832 1.766183 -0.922702 Methanol-30water-NPT-pos-1_08604 FINAL SINGLE POINT ENERGY -115.605380586477 Magnitude (Debye) : 1.81430 O 2.564373 1.551111 -2.955189 H 1.942270 2.284516 -2.792059 C 2.958678 1.022346 -1.675631 H 2.173098 0.303043 -1.327896 H 3.948009 0.653145 -1.851790 H 3.126533 1.744724 -0.919084 Methanol-30water-NPT-pos-1_08605 FINAL SINGLE POINT ENERGY -115.606422028439 Magnitude (Debye) : 1.81747 O 2.560702 1.550834 -2.956109 H 1.929218 2.284471 -2.781330 C 2.961130 1.019496 -1.681262 H 2.206818 0.280742 -1.324636 H 3.954428 0.649469 -1.854475 H 3.110498 1.735359 -0.909289 Methanol-30water-NPT-pos-1_08606 FINAL SINGLE POINT ENERGY -115.608099770324 Magnitude (Debye) : 1.80692 O 2.557095 1.550696 -2.956245 H 1.919446 2.281082 -2.771436 C 2.963239 1.016174 -1.687590 H 2.247217 0.259264 -1.323836 H 3.963642 0.636137 -1.856128 H 3.091137 1.737233 -0.894750 Methanol-30water-NPT-pos-1_08607 FINAL SINGLE POINT ENERGY -115.609212299927 Magnitude (Debye) : 1.78581 O 2.553467 1.550723 -2.955553 H 1.913929 2.273194 -2.762526 C 2.965449 1.012613 -1.694289 H 2.290860 0.237314 -1.325520 H 3.973335 0.616313 -1.856466 H 3.068803 1.746403 -0.879836 Methanol-30water-NPT-pos-1_08608 FINAL SINGLE POINT ENERGY -115.609219069236 Magnitude (Debye) : 1.75980 O 2.549822 1.550813 -2.954023 H 1.912032 2.261450 -2.754379 C 2.968222 1.009109 -1.700965 H 2.333837 0.213287 -1.329296 H 3.980834 0.593849 -1.855208 H 3.044130 1.757856 -0.869700 Methanol-30water-NPT-pos-1_08609 FINAL SINGLE POINT ENERGY -115.608478436149 Magnitude (Debye) : 1.73509 O 2.546255 1.550766 -2.951695 H 1.911634 2.248090 -2.746419 C 2.971882 1.005867 -1.707266 H 2.372676 0.186085 -1.334734 H 3.984283 0.572556 -1.852346 H 3.018134 1.767197 -0.868358 Methanol-30water-NPT-pos-1_08610 FINAL SINGLE POINT ENERGY -115.607669159400 Magnitude (Debye) : 1.71654 O 2.542909 1.550338 -2.948662 H 1.909816 2.236147 -2.737879 C 2.976520 1.002909 -1.712918 H 2.405083 0.155950 -1.341775 H 3.983302 0.555634 -1.848228 H 2.992077 1.771481 -0.877740 Methanol-30water-NPT-pos-1_08611 FINAL SINGLE POINT ENERGY -115.607091680201 Magnitude (Debye) : 1.70660 O 2.539914 1.549338 -2.945060 H 1.904116 2.228057 -2.728137 C 2.982004 1.000058 -1.717751 H 2.430133 0.124752 -1.350860 H 3.979136 0.545316 -1.843508 H 2.967278 1.769496 -0.897419 Methanol-30water-NPT-pos-1_08612 FINAL SINGLE POINT ENERGY -115.606464371817 Magnitude (Debye) : 1.70508 O 2.537301 1.547723 -2.941044 H 1.893844 2.224294 -2.717118 C 2.988038 0.996988 -1.721729 H 2.447946 0.095435 -1.362696 H 3.974451 0.542709 -1.839023 H 2.944911 1.761865 -0.924609 Methanol-30water-NPT-pos-1_08613 FINAL SINGLE POINT ENERGY -115.605324633980 Magnitude (Debye) : 1.70941 O 2.534977 1.545605 -2.936762 H 1.880452 2.223061 -2.705423 C 2.994244 0.993296 -1.724979 H 2.459221 0.071049 -1.377867 H 3.972787 0.547826 -1.835631 H 2.925798 1.751008 -0.954409 Methanol-30water-NPT-pos-1_08614 FINAL SINGLE POINT ENERGY -115.603939702152 Magnitude (Debye) : 1.71561 O 2.532767 1.543186 -2.932350 H 1.866631 2.221343 -2.694067 C 3.000252 0.988579 -1.727764 H 2.464926 0.053889 -1.396552 H 3.977667 0.559895 -1.834047 H 2.910270 1.740664 -0.980569 Methanol-30water-NPT-pos-1_08615 FINAL SINGLE POINT ENERGY -115.603436146867 Magnitude (Debye) : 1.71968 O 2.530497 1.540663 -2.927932 H 1.854927 2.216401 -2.684062 C 3.005798 0.982538 -1.730384 H 2.466146 0.045009 -1.418418 H 3.991406 0.577899 -1.834681 H 2.898229 1.734512 -0.997184 Methanol-30water-NPT-pos-1_08616 FINAL SINGLE POINT ENERGY -115.604478094345 Magnitude (Debye) : 1.71872 O 2.528058 1.538163 -2.923629 H 1.846737 2.206802 -2.676099 C 3.010788 0.975123 -1.733013 H 2.463973 0.044006 -1.442611 H 4.014010 0.601090 -1.837531 H 2.889492 1.734082 -1.000958 Methanol-30water-NPT-pos-1_08617 FINAL SINGLE POINT ENERGY -115.606170585799 Magnitude (Debye) : 1.71171 O 2.525435 1.535717 -2.919549 H 1.841879 2.192786 -2.670392 C 3.015313 0.966628 -1.735606 H 2.459346 0.049009 -1.467799 H 4.042831 0.629098 -1.842189 H 2.884160 1.737481 -0.992498 Methanol-30water-NPT-pos-1_08618 FINAL SINGLE POINT ENERGY -115.607039950189 Magnitude (Debye) : 1.70030 O 2.522702 1.533270 -2.915786 H 1.838645 2.176115 -2.666657 C 3.019604 0.957634 -1.737957 H 2.452920 0.056884 -1.492301 H 4.073327 0.661564 -1.847979 H 2.882607 1.740301 -0.975485 Methanol-30water-NPT-pos-1_08619 FINAL SINGLE POINT ENERGY -115.606642222174 Magnitude (Debye) : 1.68883 O 2.519998 1.530722 -2.912422 H 1.834337 2.159453 -2.664253 C 3.023961 0.948830 -1.739833 H 2.445112 0.063831 -1.514338 H 4.100502 0.697657 -1.854181 H 2.885134 1.737770 -0.954655 Methanol-30water-NPT-pos-1_08620 FINAL SINGLE POINT ENERGY -115.605747636895 Magnitude (Debye) : 1.68299 O 2.517475 1.527992 -2.909523 H 1.826318 2.145314 -2.662498 C 3.028647 0.940826 -1.741068 H 2.436460 0.066393 -1.532394 H 4.120297 0.735841 -1.860223 H 2.891676 1.726410 -0.934184 Methanol-30water-NPT-pos-1_08621 FINAL SINGLE POINT ENERGY -115.605238608726 Magnitude (Debye) : 1.68724 O 2.515210 1.525087 -2.907124 H 1.813331 2.134875 -2.661080 C 3.033792 0.934012 -1.741586 H 2.428159 0.062570 -1.545559 H 4.130517 0.773965 -1.865810 H 2.901694 1.704715 -0.916895 Methanol-30water-NPT-pos-1_08622 FINAL SINGLE POINT ENERGY -115.605159205506 Magnitude (Debye) : 1.70246 O 2.513155 1.522136 -2.905208 H 1.796255 2.127390 -2.660280 C 3.039316 0.928490 -1.741395 H 2.422334 0.052363 -1.553676 H 4.131260 0.809521 -1.870986 H 2.914191 1.673223 -0.903949 Methanol-30water-NPT-pos-1_08623 FINAL SINGLE POINT ENERGY -115.604945818273 Magnitude (Debye) : 1.72501 O 2.511150 1.519337 -2.903703 H 1.777658 2.120712 -2.660792 C 3.044934 0.924094 -1.740590 H 2.421726 0.037395 -1.557246 H 4.124949 0.839979 -1.876148 H 2.927775 1.634362 -0.894727 Methanol-30water-NPT-pos-1_08624 FINAL SINGLE POINT ENERGY -115.604323811663 Magnitude (Debye) : 1.74785 O 2.508996 1.516888 -2.902510 H 1.760522 2.112466 -2.663299 C 3.050231 0.920466 -1.739367 H 2.428937 0.019964 -1.557218 H 4.115905 0.863141 -1.882003 H 2.940800 1.592115 -0.886888 Methanol-30water-NPT-pos-1_08625 FINAL SINGLE POINT ENERGY -115.603826202433 Magnitude (Debye) : 1.76321 O 2.506538 1.514913 -2.901519 H 1.747009 2.101069 -2.668100 C 3.054789 0.917170 -1.738006 H 2.445718 0.002136 -1.554763 H 4.109226 0.877453 -1.889406 H 2.951604 1.551285 -0.876911 Methanol-30water-NPT-pos-1_08626 FINAL SINGLE POINT ENERGY -115.604371787054 Magnitude (Debye) : 1.76565 O 2.503710 1.513430 -2.900626 H 1.737728 2.086245 -2.674950 C 3.058335 0.913825 -1.736797 H 2.472544 -0.014817 -1.551090 H 4.108939 0.882229 -1.899027 H 2.958867 1.516201 -0.861482 Methanol-30water-NPT-pos-1_08627 FINAL SINGLE POINT ENERGY -115.606070773679 Magnitude (Debye) : 1.75409 O 2.500556 1.512344 -2.899732 H 1.731518 2.069071 -2.683060 C 3.060872 0.910244 -1.735916 H 2.508495 -0.030635 -1.547288 H 4.116177 0.877719 -1.910969 H 2.961974 1.489270 -0.839461 Methanol-30water-NPT-pos-1_08628 FINAL SINGLE POINT ENERGY -115.607806416303 Magnitude (Debye) : 1.73210 O 2.497219 1.511480 -2.898753 H 1.725792 2.051625 -2.691262 C 3.062694 0.906483 -1.735349 H 2.551415 -0.046014 -1.544206 H 4.128722 0.865052 -1.924575 H 2.961148 1.470380 -0.813054 Methanol-30water-NPT-pos-1_08629 FINAL SINGLE POINT ENERGY -115.608513851500 Magnitude (Debye) : 1.70626 O 2.493895 1.510636 -2.897622 H 1.717536 2.036196 -2.698324 C 3.064277 0.902772 -1.734943 H 2.598300 -0.062270 -1.542401 H 4.142291 0.846101 -1.938620 H 2.957263 1.457621 -0.787032 Methanol-30water-NPT-pos-1_08630 FINAL SINGLE POINT ENERGY -115.608182488287 Magnitude (Debye) : 1.68316 O 2.490737 1.509662 -2.896279 H 1.704823 2.024226 -2.703342 C 3.066104 0.899365 -1.734519 H 2.645855 -0.080682 -1.542190 H 4.152511 0.823263 -1.951729 H 2.951485 1.448566 -0.766715 Methanol-30water-NPT-pos-1_08631 FINAL SINGLE POINT ENERGY -115.607416023836 Magnitude (Debye) : 1.66682 O 2.487771 1.508510 -2.894666 H 1.688036 2.015562 -2.706001 C 3.068523 0.896406 -1.733962 H 2.691054 -0.101648 -1.543779 H 4.156397 0.799182 -1.962768 H 2.944962 1.441211 -0.756225 Methanol-30water-NPT-pos-1_08632 FINAL SINGLE POINT ENERGY -115.606632824588 Magnitude (Debye) : 1.65798 O 2.484890 1.507228 -2.892720 H 1.669796 2.008627 -2.706491 C 3.071672 0.893854 -1.733247 H 2.731428 -0.124103 -1.547364 H 4.153035 0.776448 -1.971073 H 2.938624 1.434394 -0.757555 Methanol-30water-NPT-pos-1_08633 FINAL SINGLE POINT ENERGY -115.605936694414 Magnitude (Debye) : 1.65524 O 2.481921 1.505899 -2.890393 H 1.653641 2.001350 -2.705189 C 3.075483 0.891487 -1.732460 H 2.765042 -0.145664 -1.553123 H 4.143693 0.757315 -1.976548 H 2.933072 1.427951 -0.770232 Methanol-30water-NPT-pos-1_08634 FINAL SINGLE POINT ENERGY -115.605259724512 Magnitude (Debye) : 1.65672 O 2.478721 1.504582 -2.887672 H 1.642462 1.992158 -2.702345 C 3.079734 0.888978 -1.731804 H 2.790351 -0.163436 -1.561104 H 4.131556 0.743478 -1.979660 H 2.928520 1.422755 -0.791313 Methanol-30water-NPT-pos-1_08635 FINAL SINGLE POINT ENERGY -115.604643702956 Magnitude (Debye) : 1.66101 O 2.475240 1.503283 -2.884584 H 1.637463 1.980553 -2.697896 C 3.084108 0.885980 -1.731597 H 2.806153 -0.174980 -1.571125 H 4.121046 0.735929 -1.981306 H 2.924768 1.420605 -0.815772 Methanol-30water-NPT-pos-1_08636 FINAL SINGLE POINT ENERGY -115.604498824871 Magnitude (Debye) : 1.66708 O 2.471541 1.501941 -2.881194 H 1.637768 1.967276 -2.691418 C 3.088288 0.882221 -1.732212 H 2.811678 -0.179020 -1.582737 H 4.116606 0.734984 -1.982525 H 2.921335 1.423725 -0.837671 Methanol-30water-NPT-pos-1_08637 FINAL SINGLE POINT ENERGY -115.605333015320 Magnitude (Debye) : 1.67369 O 2.467800 1.500444 -2.877602 H 1.640657 1.954080 -2.682184 C 3.092048 0.877606 -1.733943 H 2.806715 -0.175762 -1.595236 H 4.121074 0.740466 -1.984064 H 2.917831 1.433659 -0.852286 Methanol-30water-NPT-pos-1_08638 FINAL SINGLE POINT ENERGY -115.606909009022 Magnitude (Debye) : 1.67922 O 2.464246 1.498674 -2.873926 H 1.642559 1.943119 -2.669373 C 3.095333 0.872314 -1.736868 H 2.791662 -0.166851 -1.607703 H 4.134356 0.751900 -1.986020 H 2.914418 1.450004 -0.858239 Methanol-30water-NPT-pos-1_08639 FINAL SINGLE POINT ENERGY -115.608234699094 Magnitude (Debye) : 1.68245 O 2.461063 1.496567 -2.870287 H 1.640766 1.935972 -2.652447 C 3.098254 0.866803 -1.740823 H 2.767492 -0.154972 -1.619081 H 4.153336 0.768511 -1.987825 H 2.911958 1.470050 -0.857847 Methanol-30water-NPT-pos-1_08640 FINAL SINGLE POINT ENERGY -115.608479315743 Magnitude (Debye) : 1.68384 O 2.458284 1.494163 -2.866775 H 1.635056 1.932799 -2.631567 C 3.101012 0.861668 -1.745500 H 2.735724 -0.143018 -1.628308 H 4.173138 0.789064 -1.988612 H 2.911654 1.489766 -0.855395 Methanol-30water-NPT-pos-1_08641 FINAL SINGLE POINT ENERGY -115.607669823669 Magnitude (Debye) : 1.68585 O 2.455766 1.491609 -2.863437 H 1.627869 1.932286 -2.607741 C 3.103777 0.857442 -1.750566 H 2.698491 -0.133002 -1.634494 H 4.188885 0.811797 -1.987670 H 2.914538 1.505264 -0.854985 Methanol-30water-NPT-pos-1_08642 FINAL SINGLE POINT ENERGY -115.606431337193 Magnitude (Debye) : 1.69189 O 2.453274 1.489105 -2.860286 H 1.622888 1.932427 -2.582546 C 3.106593 0.854428 -1.755731 H 2.658659 -0.125272 -1.637072 H 4.197090 0.834552 -1.984751 H 2.921147 1.513819 -0.859249 Methanol-30water-NPT-pos-1_08643 FINAL SINGLE POINT ENERGY -115.605367410488 Magnitude (Debye) : 1.70481 O 2.450586 1.486838 -2.857334 H 1.623201 1.931497 -2.557633 C 3.109331 0.852660 -1.760776 H 2.619747 -0.118625 -1.635855 H 4.196422 0.855027 -1.980192 H 2.931424 1.514327 -0.868907 Methanol-30water-NPT-pos-1_08644 FINAL SINGLE POINT ENERGY -115.604592217366 Magnitude (Debye) : 1.72530 O 2.447571 1.484939 -2.854608 H 1.630080 1.928699 -2.534283 C 3.111708 0.851955 -1.765561 H 2.585476 -0.111221 -1.630998 H 4.187970 0.871045 -1.974896 H 2.944735 1.507426 -0.882745 Methanol-30water-NPT-pos-1_08645 FINAL SINGLE POINT ENERGY -115.603798356925 Magnitude (Debye) : 1.75107 O 2.444221 1.483466 -2.852164 H 1.642538 1.924429 -2.513097 C 3.113346 0.851992 -1.770036 H 2.559123 -0.101631 -1.622901 H 4.175078 0.880760 -1.970229 H 2.959966 1.495414 -0.897787 Methanol-30water-NPT-pos-1_08646 FINAL SINGLE POINT ENERGY -115.602880190796 Magnitude (Debye) : 1.77729 O 2.440645 1.482404 -2.850095 H 1.657573 1.920198 -2.493893 C 3.113860 0.852409 -1.774240 H 2.542948 -0.089501 -1.612101 H 4.162599 0.882792 -1.967814 H 2.975746 1.481846 -0.909835 Methanol-30water-NPT-pos-1_08647 FINAL SINGLE POINT ENERGY -115.602466014347 Magnitude (Debye) : 1.79819 O 2.437032 1.481694 -2.848515 H 1.671142 1.918167 -2.475914 C 3.112997 0.852906 -1.778257 H 2.537833 -0.075789 -1.599164 H 4.155319 0.876281 -1.969164 H 2.990830 1.470610 -0.914675 Methanol-30water-NPT-pos-1_08648 FINAL SINGLE POINT ENERGY -115.603274857593 Magnitude (Debye) : 1.80922 O 2.433546 1.481286 -2.847515 H 1.679857 1.920239 -2.458469 C 3.110766 0.853365 -1.782128 H 2.543148 -0.062682 -1.584572 H 4.155833 0.860913 -1.975221 H 3.004542 1.464519 -0.909916 Methanol-30water-NPT-pos-1_08649 FINAL SINGLE POINT ENERGY -115.604911140302 Magnitude (Debye) : 1.80875 O 2.430226 1.481186 -2.847095 H 1.682649 1.927068 -2.441758 C 3.107505 0.853914 -1.785754 H 2.556897 -0.053212 -1.568647 H 4.163125 0.836997 -1.986026 H 3.016990 1.464197 -0.896475 Methanol-30water-NPT-pos-1_08650 FINAL SINGLE POINT ENERGY -115.606207685182 Magnitude (Debye) : 1.79850 O 2.426959 1.481467 -2.847139 H 1.681175 1.937723 -2.427202 C 3.103800 0.854844 -1.788907 H 2.576235 -0.050462 -1.551571 H 4.173074 0.805602 -2.000777 H 3.028860 1.468159 -0.878380 Methanol-30water-NPT-pos-1_08651 FINAL SINGLE POINT ENERGY -115.606734109820 Magnitude (Debye) : 1.78245 O 2.423546 1.482229 -2.847447 H 1.678599 1.950301 -2.416900 C 3.100277 0.856413 -1.791310 H 2.598312 -0.056334 -1.533602 H 4.180426 0.768574 -2.018207 H 3.041002 1.473908 -0.861049 Methanol-30water-NPT-pos-1_08652 FINAL SINGLE POINT ENERGY -115.606980613515 Magnitude (Debye) : 1.76478 O 2.419812 1.483538 -2.847810 H 1.677865 1.962923 -2.412677 C 3.097411 0.858664 -1.792719 H 2.621037 -0.070392 -1.515388 H 4.180755 0.728340 -2.037013 H 3.054107 1.479099 -0.849410 Methanol-30water-NPT-pos-1_08653 FINAL SINGLE POINT ENERGY -115.607467158237 Magnitude (Debye) : 1.74839 O 2.415676 1.485383 -2.848062 H 1.680482 1.974499 -2.415364 C 3.095440 0.861365 -1.792970 H 2.643220 -0.089638 -1.498095 H 4.171565 0.687550 -2.056162 H 3.068596 1.482220 -0.846729 Methanol-30water-NPT-pos-1_08654 FINAL SINGLE POINT ENERGY -115.608142887917 Magnitude (Debye) : 1.73472 O 2.411173 1.487663 -2.848111 H 1.686070 1.985100 -2.424500 C 3.094378 0.864084 -1.792015 H 2.664083 -0.109516 -1.483146 H 4.152665 0.648703 -2.075069 H 3.084652 1.482879 -0.854099 Methanol-30water-NPT-pos-1_08655 FINAL SINGLE POINT ENERGY -115.608491912520 Magnitude (Debye) : 1.72432 O 2.406452 1.490200 -2.847946 H 1.692538 1.995949 -2.438440 C 3.094075 0.866331 -1.789960 H 2.682691 -0.125438 -1.471745 H 4.126115 0.613804 -2.093697 H 3.102325 1.481911 -0.870278 Methanol-30water-NPT-pos-1_08656 FINAL SINGLE POINT ENERGY -115.608072245038 Magnitude (Debye) : 1.71695 O 2.401733 1.492777 -2.847619 H 1.696886 2.008987 -2.454874 C 3.094271 0.867670 -1.787094 H 2.697705 -0.133977 -1.464488 H 4.095863 0.584118 -2.112576 H 3.121669 1.481364 -0.891805 Methanol-30water-NPT-pos-1_08657 FINAL SINGLE POINT ENERGY -115.607106774090 Magnitude (Debye) : 1.71139 O 2.397215 1.495208 -2.847198 H 1.696650 2.025899 -2.471680 C 3.094649 0.867800 -1.783857 H 2.707442 -0.133486 -1.461174 H 4.066944 0.560090 -2.132697 H 3.142887 1.484186 -0.913642 Methanol-30water-NPT-pos-1_08658 FINAL SINGLE POINT ENERGY -115.606368523740 Magnitude (Debye) : 1.70544 O 2.392986 1.497411 -2.846701 H 1.691400 2.046951 -2.487748 C 3.094915 0.866620 -1.780740 H 2.710091 -0.124253 -1.460805 H 4.044130 0.541548 -2.155124 H 3.166370 1.493286 -0.930759 Methanol-30water-NPT-pos-1_08659 FINAL SINGLE POINT ENERGY -115.606316684592 Magnitude (Debye) : 1.69656 O 2.388984 1.499438 -2.846077 H 1.683176 2.070507 -2.503140 C 3.094907 0.864301 -1.778140 H 2.703969 -0.108348 -1.461719 H 4.030320 0.528163 -2.180364 H 3.192550 1.510001 -0.940404 Methanol-30water-NPT-pos-1_08660 FINAL SINGLE POINT ENERGY -115.606550651611 Magnitude (Debye) : 1.68278 O 2.385062 1.501429 -2.845240 H 1.675433 2.093702 -2.518463 C 3.094686 0.861311 -1.776262 H 2.687810 -0.089088 -1.461863 H 4.025506 0.519842 -2.207781 H 3.221525 1.532904 -0.943541 Methanol-30water-NPT-pos-1_08661 FINAL SINGLE POINT ENERGY -115.606535152590 Magnitude (Debye) : 1.66363 O 2.381090 1.503532 -2.844113 H 1.671402 2.113703 -2.534093 C 3.094510 0.858291 -1.775158 H 2.661123 -0.069977 -1.459247 H 4.027019 0.516693 -2.235519 H 3.252756 1.558167 -0.944042 Methanol-30water-NPT-pos-1_08662 FINAL SINGLE POINT ENERGY -115.606301670565 Magnitude (Debye) : 1.64080 O 2.377016 1.505833 -2.842664 H 1.672882 2.128767 -2.549753 C 3.094686 0.855834 -1.774810 H 2.624671 -0.053201 -1.452525 H 4.030828 0.518623 -2.261021 H 3.285104 1.581148 -0.946487 Methanol-30water-NPT-pos-1_08663 FINAL SINGLE POINT ENERGY -115.606069321719 Magnitude (Debye) : 1.61816 O 2.372894 1.508319 -2.840904 H 1.679733 2.138778 -2.564438 C 3.095391 0.854294 -1.775172 H 2.580880 -0.038505 -1.441446 H 4.033024 0.524948 -2.281793 H 3.317110 1.597934 -0.954363 Methanol-30water-NPT-pos-1_08664 FINAL SINGLE POINT ENERGY -115.605756170122 Magnitude (Debye) : 1.60087 O 2.368884 1.510882 -2.838898 H 1.689948 2.145322 -2.576561 C 3.096577 0.853751 -1.776172 H 2.533752 -0.023459 -1.426857 H 4.030892 0.534248 -2.296075 H 3.347348 1.606193 -0.969278 Methanol-30water-NPT-pos-1_08665 FINAL SINGLE POINT ENERGY -115.605221118842 Magnitude (Debye) : 1.59359 O 2.365216 1.513353 -2.836751 H 1.700326 2.151224 -2.584278 C 3.097983 0.854102 -1.777733 H 2.488102 -0.004904 -1.410235 H 4.023470 0.544409 -2.303261 H 3.374728 1.605503 -0.990835 Methanol-30water-NPT-pos-1_08666 FINAL SINGLE POINT ENERGY -115.604473078769 Magnitude (Debye) : 1.59832 O 2.362112 1.515583 -2.834594 H 1.707837 2.159384 -2.585989 C 3.099195 0.855181 -1.779795 H 2.448508 0.019552 -1.393109 H 4.011686 0.552770 -2.304085 H 3.398730 1.597415 -1.016754 Methanol-30water-NPT-pos-1_08667 FINAL SINGLE POINT ENERGY -115.603604784497 Magnitude (Debye) : 1.61336 O 2.359676 1.517544 -2.832539 H 1.711284 2.171167 -2.580895 C 3.099722 0.856812 -1.782339 H 2.418443 0.050728 -1.376624 H 3.998075 0.556356 -2.300513 H 3.419573 1.585305 -1.043194 Methanol-30water-NPT-pos-1_08668 FINAL SINGLE POINT ENERGY -115.602851326614 Magnitude (Debye) : 1.63401 O 2.357844 1.519376 -2.830656 H 1.712062 2.185498 -2.569278 C 3.099094 0.858850 -1.785381 H 2.399746 0.087682 -1.361292 H 3.985970 0.552259 -2.295249 H 3.438211 1.573761 -1.065508 Methanol-30water-NPT-pos-1_08669 FINAL SINGLE POINT ENERGY -115.602820813756 Magnitude (Debye) : 1.65440 O 2.356432 1.521339 -2.828969 H 1.713302 2.199509 -2.552286 C 3.097026 0.861240 -1.788961 H 2.392334 0.127845 -1.346842 H 3.978070 0.538247 -2.290781 H 3.455940 1.567205 -1.079697 Methanol-30water-NPT-pos-1_08670 FINAL SINGLE POINT ENERGY -115.603848092964 Magnitude (Debye) : 1.66968 O 2.355248 1.523704 -2.827475 H 1.718185 2.210106 -2.531417 C 3.093609 0.864089 -1.793093 H 2.394145 0.167356 -1.332135 H 3.974893 0.513485 -2.288303 H 3.473629 1.568076 -1.084217 Methanol-30water-NPT-pos-1_08671 FINAL SINGLE POINT ENERGY -115.605381326804 Magnitude (Debye) : 1.67751 O 2.354167 1.526657 -2.826158 H 1.728628 2.215307 -2.508035 C 3.089383 0.867663 -1.797730 H 2.401497 0.201713 -1.315287 H 3.974206 0.478975 -2.287278 H 3.491085 1.575820 -1.080868 Methanol-30water-NPT-pos-1_08672 FINAL SINGLE POINT ENERGY -115.606748366195 Magnitude (Debye) : 1.67871 O 2.353164 1.530251 -2.825000 H 1.744711 2.214895 -2.483075 C 3.085152 0.872253 -1.802750 H 2.410195 0.226962 -1.294254 H 3.971969 0.437363 -2.285974 H 3.507168 1.587594 -1.073913 Methanol-30water-NPT-pos-1_08673 FINAL SINGLE POINT ENERGY -115.607822327169 Magnitude (Debye) : 1.67671 O 2.352315 1.534406 -2.823993 H 1.764701 2.210506 -2.456862 C 3.081650 0.877965 -1.807923 H 2.417257 0.241254 -1.268009 H 3.964039 0.392229 -2.282483 H 3.520487 1.599902 -1.068242 Methanol-30water-NPT-pos-1_08674 FINAL SINGLE POINT ENERGY -115.608555711329 Magnitude (Debye) : 1.67602 O 2.351757 1.538946 -2.823155 H 1.785625 2.205134 -2.429152 C 3.079299 0.884602 -1.812891 H 2.422131 0.245795 -1.237612 H 3.947522 0.347245 -2.275520 H 3.530057 1.609890 -1.067890 Methanol-30water-NPT-pos-1_08675 FINAL SINGLE POINT ENERGY -115.608880821374 Magnitude (Debye) : 1.68077 O 2.351621 1.543686 -2.822512 H 1.804416 2.201959 -2.399568 C 3.078164 0.891714 -1.817194 H 2.426264 0.244278 -1.206114 H 3.921407 0.305512 -2.264786 H 3.535654 1.615954 -1.075300 Methanol-30water-NPT-pos-1_08676 FINAL SINGLE POINT ENERGY -115.608747078809 Magnitude (Debye) : 1.69349 O 2.351947 1.548535 -2.822051 H 1.819285 2.202795 -2.368450 C 3.078056 0.898748 -1.820382 H 2.431580 0.241287 -1.177326 H 3.886678 0.269091 -2.251022 H 3.537967 1.617914 -1.091063 Methanol-30water-NPT-pos-1_08677 FINAL SINGLE POINT ENERGY -115.607959688866 Magnitude (Debye) : 1.71431 O 2.352643 1.553551 -2.821679 H 1.830405 2.207215 -2.337507 C 3.078635 0.905184 -1.822131 H 2.439243 0.240894 -1.154470 H 3.846138 0.238698 -2.235898 H 3.538663 1.617041 -1.113890 Methanol-30water-NPT-pos-1_08678 FINAL SINGLE POINT ENERGY -115.606391238983 Magnitude (Debye) : 1.74095 O 2.353524 1.558904 -2.821235 H 1.839358 2.213117 -2.309602 C 3.079475 0.910610 -1.822317 H 2.449198 0.245970 -1.139394 H 3.803953 0.213625 -2.221772 H 3.540342 1.615928 -1.140809 Methanol-30water-NPT-pos-1_08679 FINAL SINGLE POINT ENERGY -115.604624421398 Magnitude (Debye) : 1.76970 O 2.354401 1.564776 -2.820548 H 1.847898 2.218166 -2.287751 C 3.080145 0.914756 -1.821014 H 2.460219 0.257979 -1.132301 H 3.764825 0.192089 -2.211257 H 3.546225 1.617964 -1.167834 Methanol-30water-NPT-pos-1_08680 FINAL SINGLE POINT ENERGY -115.603758632472 Magnitude (Debye) : 1.79623 O 2.355146 1.571279 -2.819497 H 1.856983 2.221015 -2.274062 C 3.080346 0.917525 -1.818442 H 2.470137 0.276971 -1.131754 H 3.732796 0.172176 -2.206567 H 3.559306 1.626071 -1.191358 Methanol-30water-NPT-pos-1_08681 FINAL SINGLE POINT ENERGY -115.604223594353 Magnitude (Debye) : 1.81577 O 2.355726 1.578403 -2.818036 H 1.866335 2.221891 -2.269088 C 3.080062 0.919031 -1.814877 H 2.476136 0.301664 -1.134831 H 3.710087 0.153103 -2.208802 H 3.581100 1.640965 -1.209800 Methanol-30water-NPT-pos-1_08682 FINAL SINGLE POINT ENERGY -115.605217800350 Magnitude (Debye) : 1.82419 O 2.356209 1.586013 -2.816206 H 1.874456 2.222652 -2.271654 C 3.079623 0.919600 -1.810602 H 2.475207 0.329719 -1.137571 H 3.696618 0.135934 -2.217552 H 3.610806 1.660240 -1.224225 Methanol-30water-NPT-pos-1_08683 FINAL SINGLE POINT ENERGY -115.605968735854 Magnitude (Debye) : 1.82001 O 2.356751 1.593881 -2.814114 H 1.879055 2.226277 -2.279240 C 3.079584 0.919679 -1.805909 H 2.464931 0.358470 -1.135932 H 3.690464 0.123137 -2.231057 H 3.645622 1.679262 -1.237311 Methanol-30water-NPT-pos-1_08684 FINAL SINGLE POINT ENERGY -115.606670798641 Magnitude (Debye) : 1.80554 O 2.357535 1.601769 -2.811880 H 1.877980 2.235679 -2.289030 C 3.080459 0.919684 -1.801057 H 2.444644 0.386108 -1.127308 H 3.688810 0.117358 -2.246815 H 3.681877 1.693078 -1.251697 Methanol-30water-NPT-pos-1_08685 FINAL SINGLE POINT ENERGY -115.607605285027 Magnitude (Debye) : 1.78567 O 2.358684 1.609530 -2.809550 H 1.870445 2.252049 -2.299339 C 3.082476 0.919886 -1.796187 H 2.416395 0.412552 -1.111787 H 3.688859 0.120266 -2.262275 H 3.716130 1.697922 -1.268934 Methanol-30water-NPT-pos-1_08686 FINAL SINGLE POINT ENERGY -115.608312790685 Magnitude (Debye) : 1.76562 O 2.360199 1.617181 -2.807049 H 1.857761 2.273872 -2.310368 C 3.085494 0.920417 -1.791292 H 2.384736 0.439142 -1.092014 H 3.688464 0.131873 -2.275442 H 3.745873 1.691941 -1.289187 Methanol-30water-NPT-pos-1_08687 FINAL SINGLE POINT ENERGY -115.608174130966 Magnitude (Debye) : 1.74932 O 2.361980 1.624871 -2.804235 H 1.842886 2.297558 -2.323573 C 3.089081 0.921362 -1.786292 H 2.355284 0.467459 -1.071773 H 3.686472 0.150344 -2.285279 H 3.769954 1.675413 -1.311318 Methanol-30water-NPT-pos-1_08688 FINAL SINGLE POINT ENERGY -115.607147911647 Magnitude (Debye) : 1.73852 O 2.363895 1.632783 -2.800992 H 1.829138 2.319137 -2.340345 C 3.092645 0.922810 -1.781126 H 2.333110 0.498354 -1.054470 H 3.682791 0.172172 -2.291892 H 3.788836 1.650742 -1.333090 Methanol-30water-NPT-pos-1_08689 FINAL SINGLE POINT ENERGY -115.605692982878 Magnitude (Debye) : 1.73240 O 2.365857 1.641042 -2.797289 H 1.818993 2.335786 -2.361062 C 3.095545 0.924846 -1.775801 H 2.321695 0.531606 -1.042258 H 3.678148 0.192768 -2.296388 H 3.804652 1.622188 -1.351495 Methanol-30water-NPT-pos-1_08690 FINAL SINGLE POINT ENERGY -115.604564000999 Magnitude (Debye) : 1.72785 O 2.367853 1.649665 -2.793188 H 1.813387 2.346627 -2.384794 C 3.097218 0.927534 -1.770424 H 2.322440 0.565995 -1.035688 H 3.673470 0.207540 -2.300306 H 3.820731 1.595018 -1.363360 Methanol-30water-NPT-pos-1_08691 FINAL SINGLE POINT ENERGY -115.604291285169 Magnitude (Debye) : 1.72073 O 2.369972 1.658542 -2.788830 H 1.811504 2.352920 -2.409453 C 3.097375 0.930926 -1.765209 H 2.334445 0.599507 -1.033567 H 3.669059 0.213284 -2.304697 H 3.840223 1.573851 -1.366361 Methanol-30water-NPT-pos-1_08692 FINAL SINGLE POINT ENERGY -115.604492072689 Magnitude (Debye) : 1.70762 O 2.372390 1.667463 -2.784400 H 1.811060 2.357664 -2.432268 C 3.096210 0.935121 -1.760476 H 2.354478 0.629578 -1.032903 H 3.664031 0.209241 -2.309330 H 3.864159 1.560808 -1.360110 Methanol-30water-NPT-pos-1_08693 FINAL SINGLE POINT ENERGY -115.604417067018 Magnitude (Debye) : 1.68753 O 2.375316 1.676187 -2.780077 H 1.809255 2.364403 -2.450557 C 3.094423 0.940296 -1.756605 H 2.377403 0.653471 -1.029207 H 3.656513 0.197114 -2.312650 H 3.890481 1.554927 -1.346470 Methanol-30water-NPT-pos-1_08694 FINAL SINGLE POINT ENERGY -115.604298016481 Magnitude (Debye) : 1.66264 O 2.378886 1.684554 -2.775959 H 1.804334 2.375342 -2.462629 C 3.092937 0.946635 -1.753931 H 2.397663 0.668939 -1.017778 H 3.644434 0.180102 -2.312489 H 3.915017 1.553335 -1.328790 Methanol-30water-NPT-pos-1_08695 FINAL SINGLE POINT ENERGY -115.604860760752 Magnitude (Debye) : 1.63688 O 2.383074 1.692563 -2.772038 H 1.796808 2.389931 -2.468266 C 3.092453 0.954204 -1.752555 H 2.411767 0.675136 -0.996184 H 3.626345 0.161653 -2.306978 H 3.933423 1.552955 -1.310701 Methanol-30water-NPT-pos-1_08696 FINAL SINGLE POINT ENERGY -115.605901587882 Magnitude (Debye) : 1.61336 O 2.387710 1.700361 -2.768221 H 1.789235 2.405233 -2.468398 C 3.093174 0.962895 -1.752198 H 2.419983 0.673192 -0.966265 H 3.601866 0.144525 -2.295166 H 3.942636 1.551594 -1.295233 Methanol-30water-NPT-pos-1_08697 FINAL SINGLE POINT ENERGY -115.606702297519 Magnitude (Debye) : 1.59372 O 2.392570 1.708140 -2.764399 H 1.784782 2.417694 -2.464327 C 3.094839 0.972447 -1.752270 H 2.425379 0.665843 -0.933472 H 3.571771 0.130272 -2.277245 H 3.941566 1.548357 -1.284373 Methanol-30water-NPT-pos-1_08698 FINAL SINGLE POINT ENERGY -115.607031610918 Magnitude (Debye) : 1.57995 O 2.397466 1.716043 -2.760497 H 1.785794 2.424809 -2.457089 C 3.096935 0.982533 -1.752105 H 2.431403 0.656432 -0.904188 H 3.537815 0.119083 -2.254496 H 3.931315 1.543708 -1.278867 Methanol-30water-NPT-pos-1_08699 FINAL SINGLE POINT ENERGY -115.606981901050 Magnitude (Debye) : 1.57546 O 2.402288 1.724111 -2.756487 H 1.792993 2.425996 -2.447141 C 3.098865 0.992808 -1.751175 H 2.440207 0.648071 -0.883466 H 3.502395 0.109960 -2.228993 H 3.915164 1.539399 -1.278141 Methanol-30water-NPT-pos-1_08700 FINAL SINGLE POINT ENERGY -115.606643333912 Magnitude (Debye) : 1.58395 O 2.407023 1.732271 -2.752404 H 1.805281 2.422776 -2.434279 C 3.100042 1.002924 -1.749189 H 2.452207 0.643237 -0.874062 H 3.468105 0.101285 -2.203146 H 3.898202 1.538182 -1.280419 Methanol-30water-NPT-pos-1_08701 FINAL SINGLE POINT ENERGY -115.606303732525 Magnitude (Debye) : 1.60721 O 2.411740 1.740366 -2.748340 H 1.820071 2.418369 -2.417737 C 3.100008 1.012536 -1.746117 H 2.466223 0.643625 -0.876245 H 3.437299 0.091733 -2.179144 H 3.886199 1.543063 -1.283313 Methanol-30water-NPT-pos-1_08702 FINAL SINGLE POINT ENERGY -115.606419563351 Magnitude (Debye) : 1.64300 O 2.416540 1.748220 -2.744425 H 1.834277 2.416556 -2.396575 C 3.098597 1.021356 -1.742123 H 2.479765 0.650073 -0.887887 H 3.411794 0.081151 -2.158523 H 3.883511 1.555941 -1.285023 Methanol-30water-NPT-pos-1_08703 FINAL SINGLE POINT ENERGY -115.606816887846 Magnitude (Debye) : 1.68454 O 2.421461 1.755737 -2.740753 H 1.845847 2.419891 -2.370445 C 3.096058 1.029254 -1.737458 H 2.489313 0.662481 -0.904664 H 3.392785 0.070845 -2.142021 H 3.890947 1.576258 -1.285504 Methanol-30water-NPT-pos-1_08704 FINAL SINGLE POINT ENERGY -115.606728362557 Magnitude (Debye) : 1.72238 O 2.426400 1.762978 -2.737327 H 1.854954 2.428333 -2.340364 C 3.093017 1.036306 -1.732402 H 2.490807 0.679857 -0.920678 H 3.380893 0.063101 -2.129705 H 3.905465 1.600878 -1.286460 Methanol-30water-NPT-pos-1_08705 FINAL SINGLE POINT ENERGY -115.606205981708 Magnitude (Debye) : 1.74830 O 2.431143 1.770138 -2.734049 H 1.863760 2.439510 -2.308791 C 3.090232 1.042721 -1.727230 H 2.480707 0.700761 -0.930020 H 3.376228 0.060306 -2.121179 H 3.921951 1.625411 -1.290131 Methanol-30water-NPT-pos-1_08706 FINAL SINGLE POINT ENERGY -115.606213377499 Magnitude (Debye) : 1.75861 O 2.435456 1.777457 -2.730777 H 1.874988 2.450329 -2.278873 C 3.088287 1.048709 -1.722106 H 2.457687 0.724188 -0.929256 H 3.378416 0.064147 -2.115756 H 3.935428 1.645823 -1.298035 Methanol-30water-NPT-pos-1_08707 FINAL SINGLE POINT ENERGY -115.607065963106 Magnitude (Debye) : 1.75527 O 2.439169 1.785110 -2.727389 H 1.890556 2.458572 -2.253416 C 3.087374 1.054377 -1.716968 H 2.423978 0.750183 -0.919259 H 3.386666 0.075115 -2.112623 H 3.942447 1.659432 -1.310392 Methanol-30water-NPT-pos-1_08708 FINAL SINGLE POINT ENERGY -115.607976367918 Magnitude (Debye) : 1.74514 O 2.442213 1.793155 -2.723824 H 1.910882 2.463764 -2.234128 C 3.087270 1.059749 -1.711570 H 2.384930 0.779385 -0.904493 H 3.399893 0.092312 -2.111033 H 3.941697 1.665320 -1.326091 Methanol-30water-NPT-pos-1_08709 FINAL SINGLE POINT ENERGY -115.607993666452 Magnitude (Debye) : 1.73738 O 2.444621 1.801520 -2.720114 H 1.934789 2.467401 -2.221232 C 3.087474 1.064831 -1.705654 H 2.347047 0.812044 -0.890510 H 3.416886 0.113567 -2.110472 H 3.934214 1.664431 -1.342884 Methanol-30water-NPT-pos-1_08710 FINAL SINGLE POINT ENERGY -115.606811091565 Magnitude (Debye) : 1.73945 O 2.446523 1.810026 -2.716392 H 1.959833 2.472676 -2.213489 C 3.087376 1.069631 -1.699096 H 2.316102 0.847481 -0.881827 H 3.436434 0.135913 -2.110707 H 3.923263 1.659458 -1.357711 Methanol-30water-NPT-pos-1_08711 FINAL SINGLE POINT ENERGY -115.605139344896 Magnitude (Debye) : 1.75366 O 2.448099 1.818449 -2.712858 H 1.983130 2.483550 -2.208773 C 3.086395 1.074149 -1.691955 H 2.296096 0.884134 -0.880992 H 3.457304 0.156391 -2.111641 H 3.913632 1.654298 -1.367221 Methanol-30water-NPT-pos-1_08712 FINAL SINGLE POINT ENERGY -115.604270618652 Magnitude (Debye) : 1.77644 O 2.449499 1.826613 -2.709689 H 2.002633 2.503052 -2.205309 C 3.084142 1.078383 -1.684444 H 2.288795 0.919846 -0.888333 H 3.478114 0.172937 -2.113021 H 3.909910 1.652782 -1.368621 Methanol-30water-NPT-pos-1_08713 FINAL SINGLE POINT ENERGY -115.604436394712 Magnitude (Debye) : 1.80051 O 2.450762 1.834492 -2.706929 H 2.018204 2.531543 -2.202958 C 3.080617 1.082407 -1.676870 H 2.293456 0.952163 -0.901885 H 3.497230 0.184945 -2.114197 H 3.914095 1.656912 -1.360650 Methanol-30water-NPT-pos-1_08714 FINAL SINGLE POINT ENERGY -115.604331792362 Magnitude (Debye) : 1.81807 O 2.451828 1.842224 -2.704480 H 2.031557 2.566381 -2.203383 C 3.076327 1.086435 -1.669612 H 2.306605 0.978601 -0.917350 H 3.512862 0.193193 -2.114146 H 3.924287 1.665899 -1.344056 Methanol-30water-NPT-pos-1_08715 FINAL SINGLE POINT ENERGY -115.603124239903 Magnitude (Debye) : 1.82396 O 2.452603 1.850037 -2.702178 H 2.045135 2.603290 -2.208943 C 3.072180 1.090793 -1.663120 H 2.322253 0.996924 -0.928458 H 3.523365 0.199211 -2.111762 H 3.935764 1.676904 -1.321154 Methanol-30water-NPT-pos-1_08716 FINAL SINGLE POINT ENERGY -115.602208529691 Magnitude (Debye) : 1.81741 O 2.453032 1.858131 -2.699876 H 2.060945 2.638209 -2.221358 C 3.069147 1.095817 -1.657834 H 2.333498 1.005464 -0.928608 H 3.527581 0.204491 -2.106255 H 3.943327 1.686672 -1.294879 Methanol-30water-NPT-pos-1_08717 FINAL SINGLE POINT ENERGY -115.603489051961 Magnitude (Debye) : 1.80094 O 2.453119 1.866595 -2.697487 H 2.079968 2.668552 -2.240995 C 3.067821 1.101771 -1.653949 H 2.335925 1.003448 -0.914219 H 3.525091 0.209862 -2.097442 H 3.943109 1.692765 -1.267963 Methanol-30water-NPT-pos-1_08718 FINAL SINGLE POINT ENERGY -115.606400784767 Magnitude (Debye) : 1.77800 O 2.452930 1.875372 -2.694988 H 2.102076 2.693750 -2.266746 C 3.068123 1.108801 -1.651212 H 2.330366 0.991240 -0.887527 H 3.516301 0.215203 -2.085867 H 3.933386 1.694107 -1.242437 Methanol-30water-NPT-pos-1_08719 FINAL SINGLE POINT ENERGY -115.608724231790 Magnitude (Debye) : 1.75210 O 2.452579 1.884269 -2.692420 H 2.126241 2.715328 -2.296320 C 3.069414 1.116917 -1.649023 H 2.321748 0.970322 -0.855542 H 3.502354 0.219552 -2.072707 H 3.914796 1.691118 -1.219365 Methanol-30water-NPT-pos-1_08720 FINAL SINGLE POINT ENERGY -115.609210526342 Magnitude (Debye) : 1.72721 O 2.452206 1.893001 -2.689867 H 2.150975 2.736385 -2.326799 C 3.070819 1.125979 -1.646766 H 2.315564 0.942989 -0.826353 H 3.484864 0.221586 -2.059496 H 3.890252 1.685660 -1.198690 Methanol-30water-NPT-pos-1_08721 FINAL SINGLE POINT ENERGY -115.608305721423 Magnitude (Debye) : 1.70670 O 2.451932 1.901283 -2.687410 H 2.174984 2.760204 -2.355485 C 3.071481 1.135686 -1.644045 H 2.315505 0.911919 -0.806343 H 3.465533 0.220390 -2.047713 H 3.864473 1.680726 -1.179266 Methanol-30water-NPT-pos-1_08722 FINAL SINGLE POINT ENERGY -115.607176467756 Magnitude (Debye) : 1.69197 O 2.451802 1.908949 -2.685066 H 2.197800 2.788297 -2.380729 C 3.070714 1.145598 -1.640740 H 2.322883 0.879822 -0.799198 H 3.445835 0.216186 -2.038413 H 3.842794 1.679638 -1.159307 Methanol-30water-NPT-pos-1_08723 FINAL SINGLE POINT ENERGY -115.606558950049 Magnitude (Debye) : 1.68212 O 2.451784 1.916034 -2.682784 H 2.219898 2.819167 -2.402154 C 3.068143 1.155242 -1.636926 H 2.336823 0.849176 -0.805851 H 3.426977 0.210592 -2.032104 H 3.829179 1.684696 -1.137504 Methanol-30water-NPT-pos-1_08724 FINAL SINGLE POINT ENERGY -115.606149526423 Magnitude (Debye) : 1.67445 O 2.451802 1.922742 -2.680484 H 2.242224 2.848978 -2.420167 C 3.063834 1.164273 -1.632749 H 2.354570 0.821959 -0.824638 H 3.410080 0.206197 -2.028912 H 3.824383 1.695937 -1.114288 Methanol-30water-NPT-pos-1_08725 FINAL SINGLE POINT ENERGY -115.605192676260 Magnitude (Debye) : 1.66580 O 2.451781 1.929326 -2.678105 H 2.265554 2.873474 -2.435279 C 3.058269 1.172569 -1.628375 H 2.371757 0.799334 -0.851498 H 3.396383 0.205722 -2.028868 H 3.825796 1.711087 -1.092088 Methanol-30water-NPT-pos-1_08726 FINAL SINGLE POINT ENERGY -115.603685089595 Magnitude (Debye) : 1.65453 O 2.451669 1.935982 -2.675625 H 2.290135 2.889725 -2.447677 C 3.052168 1.180208 -1.624016 H 2.382888 0.781372 -0.880510 H 3.387262 0.211240 -2.032092 H 3.829093 1.726777 -1.074235 Methanol-30water-NPT-pos-1_08727 FINAL SINGLE POINT ENERGY -115.602769817875 Magnitude (Debye) : 1.64192 O 2.451441 1.942779 -2.673071 H 2.315650 2.897099 -2.457118 C 3.046253 1.187384 -1.619944 H 2.382508 0.767199 -0.905317 H 3.384060 0.223736 -2.038770 H 3.830147 1.739953 -1.063519 Methanol-30water-NPT-pos-1_08728 FINAL SINGLE POINT ENERGY -115.603563433719 Magnitude (Debye) : 1.63199 O 2.451099 1.949647 -2.670511 H 2.341366 2.897541 -2.462997 C 3.040999 1.194259 -1.616383 H 2.367274 0.755954 -0.921540 H 3.387822 0.243052 -2.048970 H 3.826221 1.748739 -1.061261 Methanol-30water-NPT-pos-1_08729 FINAL SINGLE POINT ENERGY -115.605589329471 Magnitude (Debye) : 1.62965 O 2.450666 1.956399 -2.668041 H 2.366364 2.895210 -2.464516 C 3.036469 1.200831 -1.613405 H 2.337859 0.748014 -0.928789 H 3.399024 0.268063 -2.062427 H 3.816450 1.752786 -1.066964 Methanol-30water-NPT-pos-1_08730 FINAL SINGLE POINT ENERGY -115.607231873230 Magnitude (Debye) : 1.63827 O 2.450168 1.962807 -2.665762 H 2.389777 2.895137 -2.460945 C 3.032296 1.206891 -1.610952 H 2.298896 0.745116 -0.930317 H 3.417415 0.297005 -2.078420 H 3.801958 1.753337 -1.078330 Methanol-30water-NPT-pos-1_08731 FINAL SINGLE POINT ENERGY -115.607509211695 Magnitude (Debye) : 1.65767 O 2.449608 1.968733 -2.663743 H 2.410965 2.900910 -2.452005 C 3.027853 1.212105 -1.608991 H 2.256976 0.749217 -0.930795 H 3.441997 0.327847 -2.095795 H 3.785629 1.753037 -1.091591 Methanol-30water-NPT-pos-1_08732 FINAL SINGLE POINT ENERGY -115.606720371998 Magnitude (Debye) : 1.68392 O 2.448972 1.974255 -2.662003 H 2.429494 2.912616 -2.438243 C 3.022495 1.216133 -1.607599 H 2.218459 0.761363 -0.934264 H 3.471127 0.358711 -2.113067 H 3.771247 1.755263 -1.102328 Methanol-30water-NPT-pos-1_08733 FINAL SINGLE POINT ENERGY -115.605852135096 Magnitude (Debye) : 1.71101 O 2.448244 1.979663 -2.660517 H 2.444928 2.926899 -2.421063 C 3.015807 1.218758 -1.606919 H 2.188143 0.781254 -0.943189 H 3.502689 0.388176 -2.128535 H 3.761724 1.762787 -1.106902 Methanol-30water-NPT-pos-1_08734 FINAL SINGLE POINT ENERGY -115.605530243795 Magnitude (Debye) : 1.73330 O 2.447419 1.985324 -2.659245 H 2.456689 2.939049 -2.402340 C 3.007796 1.220008 -1.607053 H 2.168668 0.807280 -0.958202 H 3.534289 0.415378 -2.140424 H 3.757181 1.776281 -1.103890 Methanol-30water-NPT-pos-1_08735 FINAL SINGLE POINT ENERGY -115.605453281040 Magnitude (Debye) : 1.74776 O 2.446500 1.991539 -2.658161 H 2.464105 2.945307 -2.383861 C 2.998928 1.220190 -1.608017 H 2.160189 0.836694 -0.978091 H 3.563521 0.439860 -2.147106 H 3.754588 1.793910 -1.094430 Methanol-30water-NPT-pos-1_08736 FINAL SINGLE POINT ENERGY -115.604985353619 Magnitude (Debye) : 1.75502 O 2.445495 1.998455 -2.657285 H 2.466588 2.944197 -2.366892 C 2.989988 1.219814 -1.609806 H 2.160182 0.865811 -0.999849 H 3.588258 0.461299 -2.147386 H 3.749417 1.812393 -1.081212 Methanol-30water-NPT-pos-1_08737 FINAL SINGLE POINT ENERGY -115.604006309078 Magnitude (Debye) : 1.75887 O 2.444412 2.006040 -2.656696 H 2.463768 2.936932 -2.351894 C 2.981878 1.219468 -1.612468 H 2.163639 0.890374 -1.019004 H 3.606974 0.479244 -2.140772 H 3.737733 1.828523 -1.067113 Methanol-30water-NPT-pos-1_08738 FINAL SINGLE POINT ENERGY -115.603332181487 Magnitude (Debye) : 1.76422 O 2.443275 2.014099 -2.656537 H 2.455518 2.927163 -2.338418 C 2.975390 1.219700 -1.616087 H 2.164421 0.906331 -1.030750 H 3.618994 0.492932 -2.127656 H 3.717426 1.840150 -1.054287 Methanol-30water-NPT-pos-1_08739 FINAL SINGLE POINT ENERGY -115.603953847665 Magnitude (Debye) : 1.77425 O 2.442117 2.022324 -2.656976 H 2.441820 2.919877 -2.325298 C 2.970909 1.220900 -1.620646 H 2.158203 0.911050 -1.032141 H 3.624604 0.501235 -2.109314 H 3.688524 1.846564 -1.043755 Methanol-30water-NPT-pos-1_08740 FINAL SINGLE POINT ENERGY -115.605515005464 Magnitude (Debye) : 1.78818 O 2.440977 2.030411 -2.658149 H 2.422611 2.919246 -2.311296 C 2.968192 1.223202 -1.625897 H 2.145213 0.904267 -1.024054 H 3.624925 0.502812 -2.087697 H 3.653027 1.848522 -1.035251 Methanol-30water-NPT-pos-1_08741 FINAL SINGLE POINT ENERGY -115.606595340628 Magnitude (Debye) : 1.80138 O 2.439902 2.038204 -2.660088 H 2.397750 2.926235 -2.296053 C 2.966454 1.226484 -1.631416 H 2.129821 0.887876 -1.010863 H 3.621488 0.496555 -2.064989 H 3.614481 1.848065 -1.027287 Methanol-30water-NPT-pos-1_08742 FINAL SINGLE POINT ENERGY -115.606393887950 Magnitude (Debye) : 1.80807 O 2.438928 2.045751 -2.662704 H 2.367214 2.937912 -2.280583 C 2.964750 1.230429 -1.636805 H 2.117549 0.864871 -0.998174 H 3.615588 0.482300 -2.043045 H 3.577227 1.847991 -1.017561 Methanol-30water-NPT-pos-1_08743 FINAL SINGLE POINT ENERGY -115.605484778078 Magnitude (Debye) : 1.80459 O 2.438069 2.053211 -2.665831 H 2.331313 2.949173 -2.266812 C 2.962328 1.234631 -1.641805 H 2.112534 0.838380 -0.990781 H 3.607725 0.461469 -2.022982 H 3.545201 1.850810 -1.003935 Methanol-30water-NPT-pos-1_08744 FINAL SINGLE POINT ENERGY -115.604854809354 Magnitude (Debye) : 1.79132 O 2.437312 2.060717 -2.669287 H 2.290704 2.955220 -2.256630 C 2.958825 1.238709 -1.646244 H 2.116605 0.811171 -0.991759 H 3.597579 0.437127 -2.005203 H 3.520664 1.857474 -0.985785 Methanol-30water-NPT-pos-1_08745 FINAL SINGLE POINT ENERGY -115.604799597597 Magnitude (Debye) : 1.77253 O 2.436625 2.068297 -2.672928 H 2.246227 2.953132 -2.251183 C 2.954266 1.242420 -1.649951 H 2.129278 0.785452 -1.002275 H 3.584558 0.413305 -1.989799 H 3.503691 1.866751 -0.964811 Methanol-30water-NPT-pos-1_08746 FINAL SINGLE POINT ENERGY -115.604939263558 Magnitude (Debye) : 1.75477 O 2.435985 2.075859 -2.676680 H 2.198668 2.942325 -2.250591 C 2.948957 1.245694 -1.652749 H 2.148008 0.762711 -1.021644 H 3.568509 0.393956 -1.977026 H 3.492794 1.875869 -0.944507 Methanol-30water-NPT-pos-1_08747 FINAL SINGLE POINT ENERGY -115.604747151688 Magnitude (Debye) : 1.74416 O 2.435397 2.083217 -2.680545 H 2.148517 2.924315 -2.253979 C 2.943335 1.248610 -1.654543 H 2.168468 0.743534 -1.047467 H 3.550197 0.382057 -1.967582 H 3.486014 1.881839 -0.928732 Methanol-30water-NPT-pos-1_08748 FINAL SINGLE POINT ENERGY -115.604101665875 Magnitude (Debye) : 1.74314 O 2.434907 2.090136 -2.684580 H 2.095801 2.902006 -2.259789 C 2.937853 1.251362 -1.655389 H 2.185062 0.727488 -1.075977 H 3.531385 0.379070 -1.962621 H 3.481707 1.882512 -0.920366 Methanol-30water-NPT-pos-1_08749 FINAL SINGLE POINT ENERGY -115.603559080151 Magnitude (Debye) : 1.74917 O 2.434588 2.096400 -2.688849 H 2.040177 2.878476 -2.266391 C 2.932859 1.254202 -1.655500 H 2.192047 0.713412 -1.102921 H 3.514575 0.384808 -1.963570 H 3.478898 1.877093 -0.920554 Methanol-30water-NPT-pos-1_08750 FINAL SINGLE POINT ENERGY -115.603814708452 Magnitude (Debye) : 1.75631 O 2.434494 2.101887 -2.693361 H 1.981470 2.855555 -2.272909 C 2.928461 1.257329 -1.655168 H 2.185441 0.700375 -1.125023 H 3.502454 0.397678 -1.971804 H 3.477387 1.866268 -0.928430 Methanol-30water-NPT-pos-1_08751 FINAL SINGLE POINT ENERGY -115.604708016323 Magnitude (Debye) : 1.75885 O 2.434613 2.106627 -2.698036 H 1.920443 2.833005 -2.279785 C 2.924436 1.260757 -1.654688 H 2.164871 0.688841 -1.141286 H 3.497157 0.415311 -1.988252 H 3.477775 1.852101 -0.941219 Methanol-30water-NPT-pos-1_08752 FINAL SINGLE POINT ENERGY -115.605391507867 Magnitude (Debye) : 1.75423 O 2.434840 2.110768 -2.702716 H 1.859193 2.808978 -2.288586 C 2.920284 1.264250 -1.654340 H 2.133864 0.680898 -1.153022 H 3.499541 0.435495 -2.013002 H 3.481299 1.837619 -0.954808 Methanol-30water-NPT-pos-1_08753 FINAL SINGLE POINT ENERGY -115.605598338385 Magnitude (Debye) : 1.74363 O 2.435001 2.114493 -2.707212 H 1.800753 2.781298 -2.301250 C 2.915447 1.267410 -1.654409 H 2.098295 0.679219 -1.162680 H 3.508748 0.457009 -2.045017 H 3.489227 1.825888 -0.964974 Methanol-30water-NPT-pos-1_08754 FINAL SINGLE POINT ENERGY -115.605854141959 Magnitude (Debye) : 1.73047 O 2.434907 2.117952 -2.711361 H 1.748187 2.748534 -2.319310 C 2.909568 1.269862 -1.655146 H 2.064311 0.685808 -1.172575 H 3.522331 0.479870 -2.082093 H 3.501780 1.818741 -0.969089 Methanol-30water-NPT-pos-1_08755 FINAL SINGLE POINT ENERGY -115.606484992271 Magnitude (Debye) : 1.71827 O 2.434409 2.121234 -2.715071 H 1.703709 2.710483 -2.343412 C 2.902641 1.271423 -1.656700 H 2.036845 0.701315 -1.184193 H 3.536943 0.504822 -2.121187 H 3.517248 1.815970 -0.967266 Methanol-30water-NPT-pos-1_08756 FINAL SINGLE POINT ENERGY -115.607211036483 Magnitude (Debye) : 1.70934 O 2.433448 2.124371 -2.718338 H 1.668060 2.668264 -2.373128 C 2.894997 1.272156 -1.659120 H 2.018825 0.724863 -1.197954 H 3.549252 0.532478 -2.158996 H 3.532224 1.815704 -0.961982 Methanol-30water-NPT-pos-1_08757 FINAL SINGLE POINT ENERGY -115.607503504589 Magnitude (Debye) : 1.70445 O 2.432083 2.127352 -2.721256 H 1.640050 2.624154 -2.407037 C 2.887177 1.272332 -1.662423 H 2.010779 0.754112 -1.213170 H 3.556726 0.562617 -2.192572 H 3.542808 1.815594 -0.956588 Methanol-30water-NPT-pos-1_08758 FINAL SINGLE POINT ENERGY -115.606899736405 Magnitude (Debye) : 1.70303 O 2.430487 2.130142 -2.723989 H 1.616573 2.581213 -2.443043 C 2.879797 1.272349 -1.666662 H 2.010643 0.785428 -1.228081 H 3.558127 0.593843 -2.219794 H 3.545865 1.813846 -0.953901 Methanol-30water-NPT-pos-1_08759 FINAL SINGLE POINT ENERGY -115.605465908432 Magnitude (Debye) : 1.70372 O 2.428892 2.132724 -2.726736 H 1.593531 2.542439 -2.479002 C 2.873442 1.272673 -1.671940 H 2.014020 0.814287 -1.240074 H 3.553699 0.623607 -2.239662 H 3.539782 1.809743 -0.955436 Methanol-30water-NPT-pos-1_08760 FINAL SINGLE POINT ENERGY -115.603982990392 Magnitude (Debye) : 1.70456 O 2.427465 2.135155 -2.729673 H 1.567834 2.509668 -2.513445 C 2.868533 1.273739 -1.678380 H 2.015450 0.836168 -1.246367 H 3.545093 0.648478 -2.252391 H 3.524742 1.803779 -0.961146 Methanol-30water-NPT-pos-1_08761 FINAL SINGLE POINT ENERGY -115.603189047100 Magnitude (Debye) : 1.70273 O 2.426183 2.137579 -2.732925 H 1.539392 2.482959 -2.545910 C 2.865135 1.275822 -1.686034 H 2.010995 0.847944 -1.245296 H 3.534951 0.664677 -2.259246 H 3.502687 1.797587 -0.969423 Methanol-30water-NPT-pos-1_08762 FINAL SINGLE POINT ENERGY -115.603029659781 Magnitude (Debye) : 1.69494 O 2.424826 2.140177 -2.736563 H 1.511299 2.461039 -2.576575 C 2.862824 1.278915 -1.694817 H 2.000659 0.849000 -1.237529 H 3.526087 0.668911 -2.261971 H 3.476932 1.793649 -0.977403 Methanol-30water-NPT-pos-1_08763 FINAL SINGLE POINT ENERGY -115.603293914892 Magnitude (Debye) : 1.67975 O 2.423090 2.143091 -2.740633 H 1.487994 2.442308 -2.605633 C 2.860851 1.282729 -1.704533 H 1.988268 0.841085 -1.226035 H 3.520364 0.659448 -2.261872 H 3.451302 1.794609 -0.981783 Methanol-30water-NPT-pos-1_08764 FINAL SINGLE POINT ENERGY -115.604222717419 Magnitude (Debye) : 1.65982 O 2.420737 2.146379 -2.745179 H 1.473066 2.425587 -2.632907 C 2.858524 1.286807 -1.714940 H 1.979027 0.827167 -1.214797 H 3.517797 0.637046 -2.259025 H 3.428841 1.802211 -0.980280 Methanol-30water-NPT-pos-1_08765 FINAL SINGLE POINT ENERGY -115.605770717599 Magnitude (Debye) : 1.64158 O 2.417693 2.150007 -2.750250 H 1.467834 2.410368 -2.657867 C 2.855518 1.290691 -1.725746 H 1.977129 0.810333 -1.207446 H 3.516583 0.605067 -2.252299 H 3.410702 1.816303 -0.973076 Methanol-30water-NPT-pos-1_08766 FINAL SINGLE POINT ENERGY -115.607221124527 Magnitude (Debye) : 1.63225 O 2.414086 2.153873 -2.755898 H 1.470737 2.396835 -2.679804 C 2.851898 1.294037 -1.736585 H 1.984638 0.793191 -1.206474 H 3.514073 0.568590 -2.240209 H 3.396102 1.834741 -0.963046 Methanol-30water-NPT-pos-1_08767 FINAL SINGLE POINT ENERGY -115.607879994310 Magnitude (Debye) : 1.63671 O 2.410223 2.157818 -2.762171 H 1.477428 2.385760 -2.698001 C 2.847965 1.296647 -1.747045 H 2.001241 0.777593 -1.212943 H 3.507985 0.533046 -2.221908 H 3.383297 1.854301 -0.954479 Methanol-30water-NPT-pos-1_08768 FINAL SINGLE POINT ENERGY -115.607674542567 Magnitude (Debye) : 1.65587 O 2.406516 2.161667 -2.769108 H 1.481935 2.378219 -2.711893 C 2.844099 1.298466 -1.756769 H 2.024355 0.764456 -1.226405 H 3.497271 0.503028 -2.197763 H 3.370682 1.871836 -0.951375 Methanol-30water-NPT-pos-1_08769 FINAL SINGLE POINT ENERGY -115.606964147818 Magnitude (Debye) : 1.68612 O 2.403318 2.165270 -2.776737 H 1.479247 2.375013 -2.721165 C 2.840665 1.299583 -1.765531 H 2.049407 0.753656 -1.244955 H 3.482502 0.481532 -2.169457 H 3.357406 1.885070 -0.956285 Methanol-30water-NPT-pos-1_08770 FINAL SINGLE POINT ENERGY -115.605852759610 Magnitude (Debye) : 1.72009 O 2.400730 2.168544 -2.785076 H 1.468269 2.376075 -2.725810 C 2.837939 1.300216 -1.773270 H 2.070492 0.744121 -1.265561 H 3.465859 0.469575 -2.139793 H 3.343535 1.892948 -0.969809 Methanol-30water-NPT-pos-1_08771 FINAL SINGLE POINT ENERGY -115.604277874176 Magnitude (Debye) : 1.74897 O 2.398555 2.171467 -2.794117 H 1.452549 2.380378 -2.726116 C 2.836024 1.300653 -1.780057 H 2.081741 0.734433 -1.284920 H 3.450781 0.466133 -2.112282 H 3.329982 1.895758 -0.990481 Methanol-30water-NPT-pos-1_08772 FINAL SINGLE POINT ENERGY -115.602652197697 Magnitude (Debye) : 1.76608 O 2.396431 2.174040 -2.803820 H 1.438016 2.386453 -2.722612 C 2.834740 1.301128 -1.786028 H 2.079344 0.723988 -1.300769 H 3.441228 0.468548 -2.090546 H 3.318344 1.895111 -1.014928 Methanol-30water-NPT-pos-1_08773 FINAL SINGLE POINT ENERGY -115.601751725968 Magnitude (Debye) : 1.76977 O 2.394031 2.176255 -2.814116 H 1.429981 2.393011 -2.715978 C 2.833611 1.301678 -1.791326 H 2.063185 0.713959 -1.312891 H 3.440563 0.473577 -2.077590 H 3.310590 1.893659 -1.038442 Methanol-30water-NPT-pos-1_08774 FINAL SINGLE POINT ENERGY -115.602184366428 Magnitude (Debye) : 1.76417 O 2.391186 2.178072 -2.824915 H 1.431290 2.399310 -2.706909 C 2.832031 1.302108 -1.796085 H 2.036783 0.707072 -1.322936 H 3.450312 0.478937 -2.075121 H 3.308452 1.894269 -1.056243 Methanol-30water-NPT-pos-1_08775 FINAL SINGLE POINT ENERGY -115.603820415190 Magnitude (Debye) : 1.75715 O 2.387929 2.179423 -2.836111 H 1.441649 2.405313 -2.695962 C 2.829538 1.302107 -1.800410 H 2.005667 0.706325 -1.333310 H 3.469416 0.484499 -2.083210 H 3.312521 1.898681 -1.065305 Methanol-30water-NPT-pos-1_08776 FINAL SINGLE POINT ENERGY -115.605670417721 Magnitude (Debye) : 1.75662 O 2.384489 2.180204 -2.847592 H 1.457717 2.411737 -2.683382 C 2.826001 1.301439 -1.804333 H 1.975486 0.713765 -1.346089 H 3.494498 0.492183 -2.100451 H 3.321542 1.906435 -1.065689 Methanol-30water-NPT-pos-1_08777 FINAL SINGLE POINT ENERGY -115.606804688645 Magnitude (Debye) : 1.76727 O 2.381221 2.180295 -2.859250 H 1.474090 2.419937 -2.669031 C 2.821625 1.300068 -1.807838 H 1.950685 0.729896 -1.362429 H 3.521001 0.504723 -2.124504 H 3.332652 1.915072 -1.060237 Methanol-30water-NPT-pos-1_08778 FINAL SINGLE POINT ENERGY -115.607213890996 Magnitude (Debye) : 1.78926 O 2.378472 2.179602 -2.870995 H 1.485559 2.431418 -2.652604 C 2.816834 1.298177 -1.810945 H 1.933773 0.753576 -1.382361 H 3.544486 0.524259 -2.152710 H 3.342412 1.921432 -1.052947 Methanol-30water-NPT-pos-1_08779 FINAL SINGLE POINT ENERGY -115.607215565794 Magnitude (Debye) : 1.81908 O 2.376389 2.178105 -2.882723 H 1.490047 2.446999 -2.634255 C 2.812137 1.296112 -1.813788 H 1.924943 0.782128 -1.404796 H 3.561588 0.551485 -2.182590 H 3.347872 1.922934 -1.047384 Methanol-30water-NPT-pos-1_08780 FINAL SINGLE POINT ENERGY -115.606580646278 Magnitude (Debye) : 1.85132 O 2.374829 2.175895 -2.894281 H 1.489897 2.466222 -2.615205 C 2.808042 1.294321 -1.816625 H 1.921960 0.811604 -1.427656 H 3.570543 0.585349 -2.212186 H 3.347171 1.918276 -1.045797 Methanol-30water-NPT-pos-1_08781 FINAL SINGLE POINT ENERGY -115.605136770385 Magnitude (Debye) : 1.88060 O 2.373459 2.173148 -2.905467 H 1.490161 2.487547 -2.597626 C 2.804966 1.293284 -1.819801 H 1.920633 0.837333 -1.448278 H 3.571410 0.623138 -2.240288 H 3.339764 1.907654 -1.048816 Methanol-30water-NPT-pos-1_08782 FINAL SINGLE POINT ENERGY -115.603468717717 Magnitude (Debye) : 1.90255 O 2.371932 2.170075 -2.916077 H 1.495688 2.509133 -2.583872 C 2.803114 1.293407 -1.823670 H 1.916360 0.854949 -1.464230 H 3.566036 0.660808 -2.266548 H 3.326452 1.892745 -1.055403 Methanol-30water-NPT-pos-1_08783 FINAL SINGLE POINT ENERGY -115.602386623688 Magnitude (Debye) : 1.91345 O 2.370023 2.166869 -2.925957 H 1.509162 2.529575 -2.575695 C 2.802313 1.294891 -1.828522 H 1.906645 0.861685 -1.474375 H 3.557655 0.693624 -2.291411 H 3.309241 1.876504 -1.062989 Methanol-30water-NPT-pos-1_08784 FINAL SINGLE POINT ENERGY -115.602163046309 Magnitude (Debye) : 1.91022 O 2.367676 2.163672 -2.935029 H 1.530386 2.548394 -2.573761 C 2.801989 1.297654 -1.834540 H 1.892843 0.857152 -1.479450 H 3.549903 0.717186 -2.315645 H 3.290924 1.862599 -1.067992 Methanol-30water-NPT-pos-1_08785 FINAL SINGLE POINT ENERGY -115.602716520508 Magnitude (Debye) : 1.89198 O 2.365006 2.160539 -2.943299 H 1.556373 2.566280 -2.577455 C 2.801400 1.301360 -1.841811 H 1.879433 0.842983 -1.481624 H 3.545378 0.728683 -2.339477 H 3.274210 1.854331 -1.067052 Methanol-30water-NPT-pos-1_08786 FINAL SINGLE POINT ENERGY -115.603828574929 Magnitude (Debye) : 1.86177 O 2.362265 2.157435 -2.950846 H 1.582113 2.585023 -2.585037 C 2.800014 1.305561 -1.850337 H 1.871641 0.821821 -1.483477 H 3.544515 0.727798 -2.361809 H 3.260630 1.853276 -1.058815 Methanol-30water-NPT-pos-1_08787 FINAL SINGLE POINT ENERGY -115.605191996697 Magnitude (Debye) : 1.82596 O 2.359743 2.154272 -2.957796 H 1.602323 2.606868 -2.594330 C 2.797709 1.309843 -1.859998 H 1.873443 0.796435 -1.487166 H 3.545676 0.716643 -2.380260 H 3.249971 1.858588 -1.045076 Methanol-30water-NPT-pos-1_08788 FINAL SINGLE POINT ENERGY -115.606539131096 Magnitude (Debye) : 1.79138 O 2.357613 2.150996 -2.964248 H 1.613976 2.633115 -2.603894 C 2.794711 1.313905 -1.870554 H 1.886646 0.769203 -1.494036 H 3.546301 0.698822 -2.392073 H 3.240751 1.867600 -1.030157 Methanol-30water-NPT-pos-1_08789 FINAL SINGLE POINT ENERGY -115.607585524747 Magnitude (Debye) : 1.76233 O 2.355820 2.147673 -2.970223 H 1.617924 2.662775 -2.613892 C 2.791411 1.317546 -1.881702 H 1.910707 0.741823 -1.504494 H 3.544188 0.678306 -2.395163 H 3.231229 1.877155 -1.019061 Methanol-30water-NPT-pos-1_08790 FINAL SINGLE POINT ENERGY -115.608138621791 Magnitude (Debye) : 1.73903 O 2.354121 2.144480 -2.975678 H 1.618032 2.692636 -2.625732 C 2.788213 1.320650 -1.893139 H 1.942905 0.715133 -1.518036 H 3.538303 0.658590 -2.388764 H 3.220163 1.884686 -1.015817 Methanol-30water-NPT-pos-1_08791 FINAL SINGLE POINT ENERGY -115.608291796681 Magnitude (Debye) : 1.71833 O 2.352229 2.141626 -2.980584 H 1.618745 2.718715 -2.640908 C 2.785456 1.323172 -1.904604 H 1.978798 0.689067 -1.533388 H 3.529128 0.642193 -2.373625 H 3.207104 1.888732 -1.022601 Methanol-30water-NPT-pos-1_08792 FINAL SINGLE POINT ENERGY -115.608271750460 Magnitude (Debye) : 1.69582 O 2.349942 2.139263 -2.984987 H 1.623126 2.737841 -2.660098 C 2.783357 1.325122 -1.915899 H 2.013085 0.662911 -1.548839 H 3.518684 0.630410 -2.351910 H 3.192417 1.889096 -1.039425 Methanol-30water-NPT-pos-1_08793 FINAL SINGLE POINT ENERGY -115.608026997787 Magnitude (Debye) : 1.66808 O 2.347197 2.137432 -2.989029 H 1.631978 2.748655 -2.682851 C 2.781944 1.326506 -1.926886 H 2.040899 0.636006 -1.562795 H 3.510241 0.623273 -2.326848 H 3.177185 1.886853 -1.064078 Methanol-30water-NPT-pos-1_08794 FINAL SINGLE POINT ENERGY -115.607240692221 Magnitude (Debye) : 1.63434 O 2.344087 2.136033 -2.992932 H 1.643681 2.752027 -2.707641 C 2.781014 1.327232 -1.937484 H 2.059128 0.608702 -1.574391 H 3.507613 0.619853 -2.302136 H 3.163021 1.884217 -1.092322 Methanol-30water-NPT-pos-1_08795 FINAL SINGLE POINT ENERGY -115.605905276729 Magnitude (Debye) : 1.59730 O 2.340838 2.134834 -2.996970 H 1.654560 2.750954 -2.732163 C 2.780207 1.327049 -1.947671 H 2.067063 0.582843 -1.583787 H 3.514022 0.619014 -2.281149 H 3.151730 1.884103 -1.118631 Methanol-30water-NPT-pos-1_08796 FINAL SINGLE POINT ENERGY -115.604764969151 Magnitude (Debye) : 1.56236 O 2.337757 2.133540 -3.001423 H 1.660023 2.749586 -2.753934 C 2.779183 1.325599 -1.957448 H 2.066076 0.561328 -1.591964 H 3.530876 0.620368 -2.266220 H 3.144666 1.889095 -1.137862 Methanol-30water-NPT-pos-1_08797 FINAL SINGLE POINT ENERGY -115.604653611594 Magnitude (Debye) : 1.53545 O 2.335094 2.131917 -3.006514 H 1.656728 2.751119 -2.771167 C 2.777815 1.322572 -1.966743 H 2.058726 0.547075 -1.600209 H 3.557096 0.624824 -2.258326 H 3.141963 1.900040 -1.147417 Methanol-30water-NPT-pos-1_08798 FINAL SINGLE POINT ENERGY -115.605187502156 Magnitude (Debye) : 1.52058 O 2.332903 2.129923 -3.012339 H 1.644730 2.755659 -2.783446 C 2.776246 1.317880 -1.975343 H 2.047871 0.542084 -1.609642 H 3.589437 0.634238 -2.257275 H 3.142224 1.915268 -1.148353 Methanol-30water-NPT-pos-1_08799 FINAL SINGLE POINT ENERGY -115.605387636943 Magnitude (Debye) : 1.51868 O 2.331017 2.127708 -3.018867 H 1.627548 2.760104 -2.791591 C 2.774796 1.311702 -1.982954 H 2.035993 0.546893 -1.620906 H 3.623538 0.650473 -2.262149 H 3.143071 1.931245 -1.144367 Methanol-30water-NPT-pos-1_08800 FINAL SINGLE POINT ENERGY -115.605186148179 Magnitude (Debye) : 1.52829 O 2.329180 2.125488 -3.025981 H 1.610041 2.760163 -2.796907 C 2.773831 1.304442 -1.989340 H 2.024750 0.560401 -1.634036 H 3.655102 0.674526 -2.271734 H 3.142082 1.944060 -1.139760 Methanol-30water-NPT-pos-1_08801 FINAL SINGLE POINT ENERGY -115.605251452111 Magnitude (Debye) : 1.54766 O 2.327178 2.123429 -3.033545 H 1.596157 2.752497 -2.800509 C 2.773669 1.296647 -1.994419 H 2.014705 0.579941 -1.648455 H 3.680775 0.706080 -2.284827 H 3.137465 1.950635 -1.137895 Methanol-30water-NPT-pos-1_08802 FINAL SINGLE POINT ENERGY -115.605956247444 Magnitude (Debye) : 1.57622 O 2.324915 2.121580 -3.041430 H 1.587693 2.735790 -2.803010 C 2.774536 1.288934 -1.998280 H 2.005318 0.601641 -1.663118 H 3.698693 0.743448 -2.300430 H 3.128309 1.949313 -1.140555 Methanol-30water-NPT-pos-1_08803 FINAL SINGLE POINT ENERGY -115.606895898957 Magnitude (Debye) : 1.61388 O 2.322436 2.119870 -3.049536 H 1.583904 2.710987 -2.804411 C 2.776514 1.281889 -2.001154 H 1.995355 0.621141 -1.676843 H 3.708745 0.783757 -2.317872 H 3.114597 1.940048 -1.147796 Methanol-30water-NPT-pos-1_08804 FINAL SINGLE POINT ENERGY -115.607266483096 Magnitude (Debye) : 1.65889 O 2.319923 2.118127 -3.057804 H 1.581618 2.681008 -2.804102 C 2.779486 1.275963 -2.003365 H 1.983818 0.634632 -1.688810 H 3.712566 0.823334 -2.336875 H 3.097139 1.924414 -1.157968 Methanol-30water-NPT-pos-1_08805 FINAL SINGLE POINT ENERGY -115.606614467034 Magnitude (Debye) : 1.70637 O 2.317647 2.116142 -3.066209 H 1.576139 2.649802 -2.801077 C 2.783102 1.271363 -2.005298 H 1.971019 0.639829 -1.699000 H 3.713116 0.858275 -2.357482 H 3.077447 1.905443 -1.167872 Methanol-30water-NPT-pos-1_08806 FINAL SINGLE POINT ENERGY -115.605475079605 Magnitude (Debye) : 1.74955 O 2.315840 2.113771 -3.074726 H 1.563361 2.620573 -2.794580 C 2.786843 1.268031 -2.007368 H 1.959008 0.636304 -1.708259 H 3.713700 0.885195 -2.379774 H 3.057450 1.887059 -1.173340 Methanol-30water-NPT-pos-1_08807 FINAL SINGLE POINT ENERGY -115.604687622934 Magnitude (Debye) : 1.78312 O 2.314534 2.111030 -3.083253 H 1.542372 2.594024 -2.785011 C 2.790204 1.265719 -2.009971 H 1.950966 0.625056 -1.717905 H 3.716605 0.901956 -2.403368 H 3.038969 1.872886 -1.170610 Methanol-30water-NPT-pos-1_08808 FINAL SINGLE POINT ENERGY -115.604433205908 Magnitude (Debye) : 1.80548 O 2.313505 2.108075 -3.091580 H 1.516234 2.568263 -2.774295 C 2.792897 1.264158 -2.013387 H 1.950058 0.607775 -1.729194 H 3.722110 0.908056 -2.426979 H 3.023105 1.864693 -1.158279 Methanol-30water-NPT-pos-1_08809 FINAL SINGLE POINT ENERGY -115.604392397647 Magnitude (Debye) : 1.81850 O 2.312389 2.105096 -3.099417 H 1.490103 2.540500 -2.765212 C 2.794919 1.263181 -2.017693 H 1.958478 0.586230 -1.742941 H 3.728581 0.904492 -2.448453 H 3.010010 1.861595 -1.138498 Methanol-30water-NPT-pos-1_08810 FINAL SINGLE POINT ENERGY -115.604515509347 Magnitude (Debye) : 1.82577 O 2.310847 2.102209 -3.106473 H 1.468621 2.508736 -2.760316 C 2.796482 1.262736 -2.022785 H 1.976967 0.561893 -1.759390 H 3.733518 0.893243 -2.465309 H 2.999205 1.860775 -1.116182 Methanol-30water-NPT-pos-1_08811 FINAL SINGLE POINT ENERGY -115.605142174048 Magnitude (Debye) : 1.83067 O 2.308674 2.099422 -3.112524 H 1.454309 2.472478 -2.761193 C 2.797887 1.262819 -2.028481 H 2.004715 0.535725 -1.778253 H 3.734754 0.876723 -2.475450 H 2.990079 1.859001 -1.096963 Methanol-30water-NPT-pos-1_08812 FINAL SINGLE POINT ENERGY -115.606403200528 Magnitude (Debye) : 1.83507 O 2.305844 2.096648 -3.117440 H 1.446907 2.432705 -2.768144 C 2.799422 1.263408 -2.034607 H 2.039552 0.508115 -1.798835 H 3.731283 0.857347 -2.477685 H 2.982184 1.853805 -1.085424 Methanol-30water-NPT-pos-1_08813 FINAL SINGLE POINT ENERGY -115.607859229331 Magnitude (Debye) : 1.83895 O 2.302513 2.093733 -3.121211 H 1.443313 2.391484 -2.780186 C 2.801299 1.264437 -2.041041 H 2.078386 0.479016 -1.820221 H 3.723650 0.837263 -2.471985 H 2.975303 1.843999 -1.084185 Methanol-30water-NPT-pos-1_08814 FINAL SINGLE POINT ENERGY -115.608818695134 Magnitude (Debye) : 1.84075 O 2.298992 2.090508 -3.123933 H 1.438276 2.351327 -2.795412 C 2.803614 1.265771 -2.047728 H 2.117871 0.448341 -1.841483 H 3.713985 0.818178 -2.459494 H 2.969440 1.829794 -1.093560 Methanol-30water-NPT-pos-1_08815 FINAL SINGLE POINT ENERGY -115.608937259732 Magnitude (Debye) : 1.83806 O 2.295629 2.086852 -3.125767 H 1.426404 2.314263 -2.811873 C 2.806324 1.267173 -2.054705 H 2.155104 0.416521 -1.861876 H 3.705675 0.801305 -2.442330 H 2.964776 1.812763 -1.111445 Methanol-30water-NPT-pos-1_08816 FINAL SINGLE POINT ENERGY -115.608135091512 Magnitude (Debye) : 1.82867 O 2.292613 2.082734 -3.126860 H 1.405254 2.281015 -2.828683 C 2.809272 1.268277 -2.062112 H 2.188070 0.384905 -1.880932 H 3.702577 0.787478 -2.423137 H 2.961621 1.795668 -1.133419 Methanol-30water-NPT-pos-1_08817 FINAL SINGLE POINT ENERGY -115.606508362110 Magnitude (Debye) : 1.81166 O 2.289844 2.078214 -3.127286 H 1.377221 2.250938 -2.846430 C 2.812259 1.268600 -2.070181 H 2.215694 0.355664 -1.898424 H 3.707848 0.777499 -2.404473 H 2.960289 1.781927 -1.153501 Methanol-30water-NPT-pos-1_08818 FINAL SINGLE POINT ENERGY -115.604859198093 Magnitude (Debye) : 1.78786 O 2.287012 2.073378 -3.127076 H 1.348194 2.222814 -2.866400 C 2.815170 1.267636 -2.079119 H 2.237629 0.331251 -1.914264 H 3.722814 0.772534 -2.388276 H 2.960872 1.774503 -1.166081 Methanol-30water-NPT-pos-1_08819 FINAL SINGLE POINT ENERGY -115.604197582576 Magnitude (Debye) : 1.75923 O 2.283780 2.068296 -3.126280 H 1.324405 2.195648 -2.889483 C 2.818055 1.265013 -2.088921 H 2.253998 0.313715 -1.928420 H 3.746487 0.774227 -2.375637 H 2.962936 1.774452 -1.168601 Methanol-30water-NPT-pos-1_08820 FINAL SINGLE POINT ENERGY -115.604691955677 Magnitude (Debye) : 1.72812 O 2.279937 2.063002 -3.124986 H 1.309994 2.168969 -2.915607 C 2.821123 1.260621 -2.099243 H 2.265194 0.304170 -1.940862 H 3.775974 0.784346 -2.366950 H 2.965435 1.780254 -1.162948 Methanol-30water-NPT-pos-1_08821 FINAL SINGLE POINT ENERGY -115.605755084051 Magnitude (Debye) : 1.69688 O 2.275460 2.057504 -3.123327 H 1.305908 2.142743 -2.943772 C 2.824665 1.254616 -2.109510 H 2.271733 0.302481 -1.951534 H 3.807440 0.804175 -2.362217 H 2.967011 1.788618 -1.154113 Methanol-30water-NPT-pos-1_08822 FINAL SINGLE POINT ENERGY -115.606768410583 Magnitude (Debye) : 1.66813 O 2.270532 2.051802 -3.121464 H 1.309609 2.117162 -2.972352 C 2.828958 1.247347 -2.119121 H 2.274134 0.307183 -1.960349 H 3.837120 0.834010 -2.361310 H 2.966441 1.795962 -1.147546 Methanol-30water-NPT-pos-1_08823 FINAL SINGLE POINT ENERGY -115.607412324390 Magnitude (Debye) : 1.64489 O 2.265523 2.045912 -3.119584 H 1.315567 2.092434 -2.999505 C 2.834200 1.239287 -2.127615 H 2.272885 0.315651 -1.967202 H 3.862106 0.872959 -2.364128 H 2.962936 1.799495 -1.147261 Methanol-30water-NPT-pos-1_08824 FINAL SINGLE POINT ENERGY -115.607816780368 Magnitude (Debye) : 1.63000 O 2.260881 2.039882 -3.117877 H 1.317088 2.068591 -3.023651 C 2.840480 1.230955 -2.134734 H 2.268531 0.324595 -1.972038 H 3.880837 0.919000 -2.370659 H 2.956211 1.797662 -1.155090 Methanol-30water-NPT-pos-1_08825 FINAL SINGLE POINT ENERGY -115.608170273947 Magnitude (Debye) : 1.62479 O 2.256918 2.033796 -3.116509 H 1.309686 2.045373 -3.043881 C 2.847735 1.222826 -2.140424 H 2.261942 0.330868 -1.974968 H 3.893306 0.969255 -2.380973 H 2.946446 1.790247 -1.170570 Methanol-30water-NPT-pos-1_08826 FINAL SINGLE POINT ENERGY -115.607944634792 Magnitude (Debye) : 1.62810 O 2.253619 2.027750 -3.115605 H 1.294009 2.022352 -3.059960 C 2.855727 1.215228 -2.144802 H 2.254636 0.332305 -1.976405 H 3.900919 1.020413 -2.395173 H 2.934182 1.778340 -1.191047 Methanol-30water-NPT-pos-1_08827 FINAL SINGLE POINT ENERGY -115.606451615266 Magnitude (Debye) : 1.63666 O 2.250661 2.021824 -3.115259 H 1.275330 1.999256 -3.071955 C 2.864074 1.208280 -2.148133 H 2.248904 0.328166 -1.977123 H 3.905970 1.069215 -2.413266 H 2.920205 1.764166 -1.212015 Methanol-30water-NPT-pos-1_08828 FINAL SINGLE POINT ENERGY -115.604160035161 Magnitude (Debye) : 1.64655 O 2.247624 2.016054 -3.115532 H 1.260193 1.976157 -3.079916 C 2.872341 1.201912 -2.150777 H 2.247516 0.318951 -1.978167 H 3.910733 1.112898 -2.434945 H 2.905396 1.750603 -1.227986 Methanol-30water-NPT-pos-1_08829 FINAL SINGLE POINT ENERGY -115.602503284382 Magnitude (Debye) : 1.65499 O 2.244183 2.010429 -3.116443 H 1.253325 1.953399 -3.083805 C 2.880178 1.195985 -2.153091 H 2.253121 0.305812 -1.980637 H 3.916515 1.149440 -2.459330 H 2.890591 1.740165 -1.234233 Methanol-30water-NPT-pos-1_08830 FINAL SINGLE POINT ENERGY -115.602360041680 Magnitude (Debye) : 1.66151 O 2.240208 2.004896 -3.117953 H 1.256135 1.931360 -3.083567 C 2.887386 1.190442 -2.155287 H 2.267660 0.289971 -1.985462 H 3.923189 1.177569 -2.484834 H 2.876540 1.733757 -1.228920 Methanol-30water-NPT-pos-1_08831 FINAL SINGLE POINT ENERGY -115.603241914841 Magnitude (Debye) : 1.66792 O 2.235789 1.999378 -3.119964 H 1.266388 1.910233 -3.079184 C 2.893925 1.185399 -2.157357 H 2.292009 0.272333 -1.993245 H 3.929511 1.196657 -2.509308 H 2.864001 1.730131 -1.214100 Methanol-30water-NPT-pos-1_08832 FINAL SINGLE POINT ENERGY -115.604213862331 Magnitude (Debye) : 1.67730 O 2.231226 1.993802 -3.122351 H 1.278724 1.889879 -3.070673 C 2.899861 1.181113 -2.159138 H 2.325896 0.253312 -2.004222 H 3.933946 1.206634 -2.530450 H 2.853801 1.726603 -1.194625 Methanol-30water-NPT-pos-1_08833 FINAL SINGLE POINT ENERGY -115.605121775804 Magnitude (Debye) : 1.69230 O 2.226922 1.988112 -3.124991 H 1.286444 1.869904 -3.058070 C 2.905313 1.177869 -2.160457 H 2.368040 0.232838 -2.018301 H 3.935507 1.207968 -2.546286 H 2.846740 1.720338 -1.175985 Methanol-30water-NPT-pos-1_08834 FINAL SINGLE POINT ENERGY -115.606439993015 Magnitude (Debye) : 1.71350 O 2.223188 1.982263 -3.127780 H 1.284808 1.849999 -3.041483 C 2.910407 1.175887 -2.161219 H 2.416466 0.210566 -2.035162 H 3.934262 1.201686 -2.555544 H 2.843411 1.709306 -1.162611 Methanol-30water-NPT-pos-1_08835 FINAL SINGLE POINT ENERGY -115.608042185005 Magnitude (Debye) : 1.73865 O 2.220043 1.976185 -3.130617 H 1.274062 1.830425 -3.021336 C 2.915229 1.175233 -2.161437 H 2.468904 0.186320 -2.054362 H 3.931479 1.189359 -2.557841 H 2.844048 1.692666 -1.157011 Methanol-30water-NPT-pos-1_08836 FINAL SINGLE POINT ENERGY -115.609057222065 Magnitude (Debye) : 1.76347 O 2.217221 1.969772 -3.133385 H 1.259189 1.812160 -2.998592 C 2.919801 1.175775 -2.161239 H 2.523130 0.160606 -2.075411 H 3.929404 1.173023 -2.553659 H 2.848438 1.670830 -1.159456 Methanol-30water-NPT-pos-1_08837 FINAL SINGLE POINT ENERGY -115.608931286293 Magnitude (Debye) : 1.78352 O 2.214369 1.962901 -3.135946 H 1.246714 1.796500 -2.974634 C 2.924111 1.177158 -2.160874 H 2.577110 0.134901 -2.097790 H 3.930680 1.155037 -2.544116 H 2.855909 1.645395 -1.167882 Methanol-30water-NPT-pos-1_08838 FINAL SINGLE POINT ENERGY -115.607845772045 Magnitude (Debye) : 1.79593 O 2.211228 1.955468 -3.138158 H 1.241654 1.784530 -2.950858 C 2.928181 1.178854 -2.160732 H 2.628937 0.111456 -2.120912 H 3.937453 1.137912 -2.530559 H 2.865375 1.618905 -1.178067 Methanol-30water-NPT-pos-1_08839 FINAL SINGLE POINT ENERGY -115.606513552370 Magnitude (Debye) : 1.80008 O 2.207713 1.947403 -3.139885 H 1.246055 1.776808 -2.928293 C 2.932125 1.180251 -2.161293 H 2.676721 0.092682 -2.144094 H 3.950488 1.124165 -2.514143 H 2.875481 1.594296 -1.184516 Methanol-30water-NPT-pos-1_08840 FINAL SINGLE POINT ENERGY -115.605701079245 Magnitude (Debye) : 1.79729 O 2.203936 1.938678 -3.141016 H 1.258634 1.773248 -2.907336 C 2.936168 1.180811 -2.162972 H 2.718607 0.080455 -2.166584 H 3.968805 1.116177 -2.495622 H 2.884843 1.573918 -1.182501 Methanol-30water-NPT-pos-1_08841 FINAL SINGLE POINT ENERGY -115.605492651859 Magnitude (Debye) : 1.79001 O 2.200193 1.929320 -3.141489 H 1.275065 1.773178 -2.887597 C 2.940606 1.180208 -2.165906 H 2.752932 0.075600 -2.187650 H 3.990056 1.116016 -2.475437 H 2.892294 1.558545 -1.170611 Methanol-30water-NPT-pos-1_08842 FINAL SINGLE POINT ENERGY -115.605439193059 Magnitude (Debye) : 1.78100 O 2.196907 1.919405 -3.141322 H 1.289126 1.775585 -2.867974 C 2.945752 1.178401 -2.169865 H 2.778452 0.077626 -2.206677 H 4.011364 1.125196 -2.453965 H 2.897000 1.547190 -1.151768 Methanol-30water-NPT-pos-1_08843 FINAL SINGLE POINT ENERGY -115.605446737064 Magnitude (Debye) : 1.77274 O 2.194476 1.909043 -3.140590 H 1.295197 1.779576 -2.847177 C 2.951870 1.175592 -2.174369 H 2.794542 0.084685 -2.223244 H 4.030130 1.144448 -2.431741 H 2.898422 1.537897 -1.131629 Methanol-30water-NPT-pos-1_08844 FINAL SINGLE POINT ENERGY -115.605708693613 Magnitude (Debye) : 1.76710 O 2.193073 1.898335 -3.139359 H 1.291411 1.784815 -2.824722 C 2.959121 1.172137 -2.178893 H 2.801333 0.093809 -2.237160 H 4.044558 1.173587 -2.409543 H 2.896239 1.528733 -1.115981 Methanol-30water-NPT-pos-1_08845 FINAL SINGLE POINT ENERGY -115.606114623281 Magnitude (Debye) : 1.76519 O 2.192552 1.887369 -3.137632 H 1.280859 1.791509 -2.801564 C 2.967526 1.168441 -2.183003 H 2.799762 0.101529 -2.248440 H 4.053892 1.211515 -2.388377 H 2.890281 1.518353 -1.108941 Methanol-30water-NPT-pos-1_08846 FINAL SINGLE POINT ENERGY -115.606515615478 Magnitude (Debye) : 1.76754 O 2.192566 1.876237 -3.135365 H 1.269559 1.799950 -2.779673 C 2.976963 1.164842 -2.186420 H 2.791570 0.104926 -2.257251 H 4.058422 1.256372 -2.369365 H 2.880483 1.506166 -1.112252 Methanol-30water-NPT-pos-1_08847 FINAL SINGLE POINT ENERGY -115.606884267608 Magnitude (Debye) : 1.77407 O 2.192753 1.865047 -3.132519 H 1.263324 1.810104 -2.761015 C 2.987172 1.161506 -2.189033 H 2.779262 0.102728 -2.263812 H 4.059284 1.305797 -2.353597 H 2.866822 1.492308 -1.125194 Methanol-30water-NPT-pos-1_08848 FINAL SINGLE POINT ENERGY -115.607147026933 Magnitude (Debye) : 1.78332 O 2.192853 1.853918 -3.129095 H 1.265708 1.821540 -2.746755 C 2.997798 1.158373 -2.190889 H 2.765959 0.095766 -2.268338 H 4.058033 1.357213 -2.341931 H 2.849269 1.477539 -1.144755 Methanol-30water-NPT-pos-1_08849 FINAL SINGLE POINT ENERGY -115.606929926480 Magnitude (Debye) : 1.79192 O 2.192765 1.842962 -3.125155 H 1.277222 1.833575 -2.736880 C 3.008451 1.155215 -2.192174 H 2.755091 0.086396 -2.271046 H 4.056096 1.408065 -2.334809 H 2.827770 1.463068 -1.166131 Methanol-30water-NPT-pos-1_08850 FINAL SINGLE POINT ENERGY -115.606102366848 Magnitude (Debye) : 1.79559 O 2.192565 1.832271 -3.120838 H 1.295241 1.845495 -2.730104 C 3.018798 1.151760 -2.193136 H 2.749942 0.077349 -2.272205 H 4.054285 1.455940 -2.332128 H 2.802347 1.450200 -1.183866 Methanol-30water-NPT-pos-1_08851 FINAL SINGLE POINT ENERGY -115.604848962998 Magnitude (Debye) : 1.79137 O 2.192502 1.821915 -3.116373 H 1.314531 1.856797 -2.724047 C 3.028608 1.147847 -2.193961 H 2.753204 0.070699 -2.272177 H 4.052657 1.498637 -2.333219 H 2.773431 1.439806 -1.193767 Methanol-30water-NPT-pos-1_08852 FINAL SINGLE POINT ENERGY -115.603657197845 Magnitude (Debye) : 1.77942 O 2.192906 1.811938 -3.112050 H 1.328906 1.867324 -2.715899 C 3.037735 1.143513 -2.194646 H 2.766673 0.067313 -2.271403 H 4.050750 1.534253 -2.336956 H 2.742340 1.431834 -1.194713 Methanol-30water-NPT-pos-1_08853 FINAL SINGLE POINT ENERGY -115.602875234614 Magnitude (Debye) : 1.76301 O 2.194005 1.802367 -3.108124 H 1.334256 1.877117 -2.703728 C 3.046063 1.138997 -2.194963 H 2.791112 0.066700 -2.270364 H 4.048053 1.561351 -2.341957 H 2.711499 1.425272 -1.188932 Methanol-30water-NPT-pos-1_08854 FINAL SINGLE POINT ENERGY -115.602332774337 Magnitude (Debye) : 1.74701 O 2.195743 1.793224 -3.104715 H 1.331166 1.886001 -2.687716 C 3.053478 1.134667 -2.194571 H 2.826262 0.067157 -2.269545 H 4.044456 1.579155 -2.346823 H 2.684050 1.418601 -1.180502 Methanol-30water-NPT-pos-1_08855 FINAL SINGLE POINT ENERGY -115.601867844552 Magnitude (Debye) : 1.73608 O 2.197803 1.784541 -3.101797 H 1.324453 1.893324 -2.670071 C 3.059876 1.130911 -2.193152 H 2.871000 0.066241 -2.269396 H 4.040509 1.587704 -2.350343 H 2.663075 1.410359 -1.173428 Methanol-30water-NPT-pos-1_08856 FINAL SINGLE POINT ENERGY -115.601977082647 Magnitude (Debye) : 1.73303 O 2.199791 1.776335 -3.099255 H 1.320120 1.898146 -2.653701 C 3.065166 1.128018 -2.190494 H 2.923611 0.061664 -2.270280 H 4.037433 1.587898 -2.351612 H 2.650891 1.399497 -1.170398 Methanol-30water-NPT-pos-1_08857 FINAL SINGLE POINT ENERGY -115.603262063182 Magnitude (Debye) : 1.73785 O 2.201399 1.768589 -3.096957 H 1.322586 1.899648 -2.640897 C 3.069288 1.126070 -2.186530 H 2.982034 0.052479 -2.272389 H 4.036855 1.581376 -2.350066 H 2.648620 1.385530 -1.172286 Methanol-30water-NPT-pos-1_08858 FINAL SINGLE POINT ENERGY -115.605482068876 Magnitude (Debye) : 1.74793 O 2.202495 1.761229 -3.094791 H 1.333378 1.897450 -2.632657 C 3.072255 1.124878 -2.181351 H 3.043925 0.039913 -2.275649 H 4.040300 1.570235 -2.345441 H 2.655996 1.368583 -1.178012 Methanol-30water-NPT-pos-1_08859 FINAL SINGLE POINT ENERGY -115.607455575955 Magnitude (Debye) : 1.75939 O 2.203153 1.754138 -3.092697 H 1.350828 1.891778 -2.628454 C 3.074236 1.124040 -2.175227 H 3.106532 0.027142 -2.279696 H 4.048546 1.556644 -2.337677 H 2.671370 1.349369 -1.184577 Methanol-30water-NPT-pos-1_08860 FINAL SINGLE POINT ENERGY -115.608045076559 Magnitude (Debye) : 1.76904 O 2.203652 1.747170 -3.090694 H 1.370372 1.883484 -2.626293 C 3.075609 1.123079 -2.168597 H 3.166662 0.018058 -2.283941 H 4.061146 1.542528 -2.326831 H 2.691978 1.329057 -1.187448 Methanol-30water-NPT-pos-1_08861 FINAL SINGLE POINT ENERGY -115.607403060964 Magnitude (Debye) : 1.77553 O 2.204411 1.740183 -3.088868 H 1.385811 1.873821 -2.623254 C 3.076931 1.121604 -2.161982 H 3.220934 0.015836 -2.287721 H 4.076401 1.529453 -2.313039 H 2.714633 1.308950 -1.181774 Methanol-30water-NPT-pos-1_08862 FINAL SINGLE POINT ENERGY -115.606720500477 Magnitude (Debye) : 1.77927 O 2.205813 1.733070 -3.087290 H 1.391990 1.863914 -2.616900 C 3.078778 1.119420 -2.155779 H 3.266226 0.021938 -2.290467 H 4.091841 1.518714 -2.296536 H 2.736773 1.289994 -1.164616 Methanol-30water-NPT-pos-1_08863 FINAL SINGLE POINT ENERGY -115.606377403586 Magnitude (Debye) : 1.78109 O 2.208003 1.725795 -3.085901 H 1.387885 1.854159 -2.606991 C 3.081587 1.116568 -2.150066 H 3.300147 0.035656 -2.291861 H 4.104954 1.511465 -2.277702 H 2.757237 1.272465 -1.136973 Methanol-30water-NPT-pos-1_08864 FINAL SINGLE POINT ENERGY -115.605548930038 Magnitude (Debye) : 1.78150 O 2.210823 1.718388 -3.084480 H 1.377222 1.844114 -2.595886 C 3.085564 1.113303 -2.144576 H 3.321428 0.054014 -2.291962 H 4.113824 1.508746 -2.257088 H 2.776098 1.256114 -1.103687 Methanol-30water-NPT-pos-1_08865 FINAL SINGLE POINT ENERGY -115.603993795952 Magnitude (Debye) : 1.78132 O 2.213964 1.710912 -3.082727 H 1.365943 1.832967 -2.587108 C 3.090704 1.110035 -2.138851 H 3.330134 0.072065 -2.291244 H 4.117490 1.511385 -2.235415 H 2.793822 1.240590 -1.071224 Methanol-30water-NPT-pos-1_08866 FINAL SINGLE POINT ENERGY -115.602799561308 Magnitude (Debye) : 1.78226 O 2.217136 1.703420 -3.080364 H 1.359156 1.820048 -2.583571 C 3.096826 1.107232 -2.132441 H 3.327541 0.083867 -2.290464 H 4.116023 1.519829 -2.213542 H 2.810571 1.225734 -1.045277 Methanol-30water-NPT-pos-1_08867 FINAL SINGLE POINT ENERGY -115.603286018581 Magnitude (Debye) : 1.78661 O 2.220181 1.695938 -3.077191 H 1.359428 1.805070 -2.586636 C 3.103642 1.105260 -2.125022 H 3.315609 0.084494 -2.290324 H 4.110395 1.533988 -2.192413 H 2.825939 1.211652 -1.029443 Methanol-30water-NPT-pos-1_08868 FINAL SINGLE POINT ENERGY -115.605436399983 Magnitude (Debye) : 1.79594 O 2.223106 1.688464 -3.073122 H 1.366254 1.788150 -2.595880 C 3.110846 1.104194 -2.116479 H 3.296271 0.072544 -2.290995 H 4.102201 1.553167 -2.173014 H 2.838980 1.198677 -1.024805 Methanol-30water-NPT-pos-1_08869 FINAL SINGLE POINT ENERGY -115.607602891099 Magnitude (Debye) : 1.80996 O 2.226102 1.680986 -3.068196 H 1.376165 1.769740 -2.609249 C 3.118183 1.103749 -2.106952 H 3.271182 0.051254 -2.291849 H 4.093301 1.576113 -2.156302 H 2.848336 1.187307 -1.029898 Methanol-30water-NPT-pos-1_08870 FINAL SINGLE POINT ENERGY -115.608178264813 Magnitude (Debye) : 1.82603 O 2.229505 1.673499 -3.062569 H 1.383606 1.750429 -2.623636 C 3.125463 1.103408 -2.096829 H 3.242071 0.026977 -2.291665 H 4.085371 1.601124 -2.143102 H 2.852408 1.178158 -1.040877 Methanol-30water-NPT-pos-1_08871 FINAL SINGLE POINT ENERGY -115.607221328785 Magnitude (Debye) : 1.83969 O 2.233664 1.666031 -3.056442 H 1.383136 1.730636 -2.636105 C 3.132564 1.102661 -2.086673 H 3.211117 0.006351 -2.289126 H 4.079484 1.626164 -2.133978 H 2.849580 1.171910 -1.052140 Methanol-30water-NPT-pos-1_08872 FINAL SINGLE POINT ENERGY -115.605886157944 Magnitude (Debye) : 1.84596 O 2.238735 1.658658 -3.049964 H 1.372625 1.710305 -2.645440 C 3.139402 1.101172 -2.077061 H 3.180946 -0.005819 -2.283226 H 4.075886 1.648990 -2.129104 H 2.838638 1.169204 -1.057891 Methanol-30water-NPT-pos-1_08873 FINAL SINGLE POINT ENERGY -115.604809580039 Magnitude (Debye) : 1.84078 O 2.244565 1.651494 -3.043178 H 1.354944 1.688941 -2.652708 C 3.145882 1.098840 -2.068357 H 3.154321 -0.007442 -2.273460 H 4.074112 1.667345 -2.128200 H 2.819430 1.170512 -1.054595 Methanol-30water-NPT-pos-1_08874 FINAL SINGLE POINT ENERGY -115.603745794707 Magnitude (Debye) : 1.82242 O 2.250782 1.644660 -3.036070 H 1.336261 1.665945 -2.660179 C 3.151825 1.095793 -2.060548 H 3.133778 0.000731 -2.259834 H 4.073369 1.679256 -2.130550 H 2.793456 1.176013 -1.042825 Methanol-30water-NPT-pos-1_08875 FINAL SINGLE POINT ENERGY -115.602437650927 Magnitude (Debye) : 1.79274 O 2.256986 1.638252 -3.028641 H 1.322778 1.640893 -2.669820 C 3.156941 1.092349 -2.053263 H 3.121286 0.015282 -2.242808 H 4.072983 1.683348 -2.135116 H 2.763811 1.185518 -1.026738 Methanol-30water-NPT-pos-1_08876 FINAL SINGLE POINT ENERGY -115.601240248148 Magnitude (Debye) : 1.75733 O 2.262891 1.632323 -3.020938 H 1.318448 1.613586 -2.682517 C 3.160868 1.088961 -2.045964 H 3.118004 0.030600 -2.223191 H 4.072762 1.679084 -2.140718 H 2.734382 1.198513 -1.011727 Methanol-30water-NPT-pos-1_08877 FINAL SINGLE POINT ENERGY -115.601002155580 Magnitude (Debye) : 1.72361 O 2.268382 1.626891 -3.013061 H 1.324101 1.583962 -2.697976 C 3.163247 1.086118 -2.038148 H 3.124200 0.040117 -2.201913 H 4.073160 1.666865 -2.146231 H 2.708880 1.214264 -1.002256 Methanol-30water-NPT-pos-1_08878 FINAL SINGLE POINT ENERGY -115.602328744721 Magnitude (Debye) : 1.69766 O 2.273548 1.621942 -3.005159 H 1.337394 1.551975 -2.714916 C 3.163785 1.084168 -2.029475 H 3.139376 0.038668 -2.179657 H 4.075220 1.647925 -2.150745 H 2.690180 1.231935 -1.000811 Methanol-30water-NPT-pos-1_08879 FINAL SINGLE POINT ENERGY -115.604823807458 Magnitude (Debye) : 1.68158 O 2.278657 1.617457 -2.997420 H 1.353401 1.517440 -2.731461 C 3.162323 1.083119 -2.019834 H 3.162450 0.025155 -2.156541 H 4.080226 1.624009 -2.153648 H 2.679963 1.250726 -1.007613 Methanol-30water-NPT-pos-1_08880 FINAL SINGLE POINT ENERGY -115.607271364102 Magnitude (Debye) : 1.67345 O 2.284060 1.613419 -2.990046 H 1.366257 1.479943 -2.745794 C 3.158912 1.082611 -2.009363 H 3.191763 0.003314 -2.132157 H 4.089102 1.596894 -2.154612 H 2.678526 1.270023 -1.020574 Methanol-30water-NPT-pos-1_08881 FINAL SINGLE POINT ENERGY -115.608554119621 Magnitude (Debye) : 1.66985 O 2.290008 1.609806 -2.983198 H 1.371987 1.439087 -2.756972 C 3.153896 1.082085 -1.998411 H 3.224961 -0.020285 -2.105971 H 4.101750 1.567967 -2.153491 H 2.684704 1.289580 -1.035358 Methanol-30water-NPT-pos-1_08882 FINAL SINGLE POINT ENERGY -115.608148980712 Magnitude (Debye) : 1.66847 O 2.296480 1.606556 -2.976961 H 1.370980 1.395073 -2.765399 C 3.147905 1.081006 -1.987482 H 3.259099 -0.039136 -2.077703 H 4.116769 1.538119 -2.150206 H 2.696063 1.309662 -1.045863 Methanol-30water-NPT-pos-1_08883 FINAL SINGLE POINT ENERGY -115.606621790596 Magnitude (Debye) : 1.66855 O 2.303189 1.603540 -2.971341 H 1.367642 1.349130 -2.772476 C 3.141720 1.078990 -1.977081 H 3.290969 -0.048704 -2.047469 H 4.131803 1.507980 -2.144714 H 2.709711 1.330929 -1.045792 Methanol-30water-NPT-pos-1_08884 FINAL SINGLE POINT ENERGY -115.605253191844 Magnitude (Debye) : 1.66999 O 2.309741 1.600571 -2.966292 H 1.367643 1.303293 -2.779815 C 3.136040 1.075874 -1.967485 H 3.317487 -0.047127 -2.015731 H 4.144317 1.478284 -2.137035 H 2.723676 1.353838 -1.031450 Methanol-30water-NPT-pos-1_08885 FINAL SINGLE POINT ENERGY -115.604626773111 Magnitude (Debye) : 1.67257 O 2.315795 1.597444 -2.961726 H 1.375295 1.259752 -2.788665 C 3.131286 1.071754 -1.958546 H 3.336020 -0.035326 -1.983185 H 4.152388 1.450106 -2.127325 H 2.737892 1.377867 -1.004066 Methanol-30water-NPT-pos-1_08886 FINAL SINGLE POINT ENERGY -115.604267509101 Magnitude (Debye) : 1.67613 O 2.321149 1.593974 -2.957538 H 1.392346 1.220253 -2.799738 C 3.127587 1.066999 -1.949749 H 3.344679 -0.016898 -1.950616 H 4.155222 1.424861 -2.115938 H 2.753720 1.401370 -0.969257 Methanol-30water-NPT-pos-1_08887 FINAL SINGLE POINT ENERGY -115.603733181650 Magnitude (Debye) : 1.68079 O 2.325771 1.590038 -2.953618 H 1.417784 1.185678 -2.813228 C 3.124866 1.062187 -1.940463 H 3.342538 0.002234 -1.918747 H 4.153322 1.404094 -2.103448 H 2.772589 1.422254 -0.934202 Methanol-30water-NPT-pos-1_08888 FINAL SINGLE POINT ENERGY -115.603297419068 Magnitude (Debye) : 1.68670 O 2.329802 1.585599 -2.949878 H 1.448105 1.155781 -2.828932 C 3.122960 1.057983 -1.930168 H 3.329649 0.014906 -1.888103 H 4.148312 1.389128 -2.090623 H 2.795055 1.438788 -0.905057 Methanol-30water-NPT-pos-1_08889 FINAL SINGLE POINT ENERGY -115.603764961967 Magnitude (Debye) : 1.69391 O 2.333529 1.580719 -2.946266 H 1.477990 1.129150 -2.846420 C 3.121715 1.054952 -1.918570 H 3.306698 0.015080 -1.859005 H 4.142456 1.380644 -2.078339 H 2.820582 1.450057 -0.885735 Methanol-30water-NPT-pos-1_08890 FINAL SINGLE POINT ENERGY -115.605535463199 Magnitude (Debye) : 1.70220 O 2.337295 1.575526 -2.942753 H 1.501803 1.103682 -2.865262 C 3.121069 1.053310 -1.905611 H 3.274472 0.000907 -1.831785 H 4.137940 1.378333 -2.067461 H 2.847694 1.456111 -0.877561 Methanol-30water-NPT-pos-1_08891 FINAL SINGLE POINT ENERGY -115.607645090792 Magnitude (Debye) : 1.71094 O 2.341346 1.570143 -2.939318 H 1.515921 1.077804 -2.885194 C 3.121076 1.052813 -1.891466 H 3.233773 -0.023862 -1.807029 H 4.136197 1.380766 -2.058722 H 2.874210 1.458009 -0.879203 Methanol-30water-NPT-pos-1_08892 FINAL SINGLE POINT ENERGY -115.608424358454 Magnitude (Debye) : 1.71894 O 2.345702 1.564598 -2.935934 H 1.520628 1.051766 -2.906089 C 3.121853 1.052875 -1.876529 H 3.185885 -0.051701 -1.785545 H 4.137530 1.385596 -2.052613 H 2.897521 1.457822 -0.886710 Methanol-30water-NPT-pos-1_08893 FINAL SINGLE POINT ENERGY -115.607188761065 Magnitude (Debye) : 1.72502 O 2.350167 1.558807 -2.932570 H 1.519741 1.027737 -2.927685 C 3.123491 1.052804 -1.861392 H 3.132912 -0.074629 -1.768030 H 4.141194 1.389988 -2.049302 H 2.914944 1.458474 -0.894001 Methanol-30water-NPT-pos-1_08894 FINAL SINGLE POINT ENERGY -115.605258317162 Magnitude (Debye) : 1.72861 O 2.354459 1.552643 -2.929200 H 1.518304 1.008592 -2.949337 C 3.125975 1.052011 -1.846717 H 3.077605 -0.086624 -1.754753 H 4.145827 1.391148 -2.048575 H 2.924274 1.463108 -0.894545 Methanol-30water-NPT-pos-1_08895 FINAL SINGLE POINT ENERGY -115.604521547142 Magnitude (Debye) : 1.72991 O 2.358350 1.546022 -2.925798 H 1.520342 0.996517 -2.970057 C 3.129140 1.050158 -1.832991 H 3.022931 -0.084615 -1.745385 H 4.149995 1.386760 -2.049816 H 2.924465 1.473843 -0.884379 Methanol-30water-NPT-pos-1_08896 FINAL SINGLE POINT ENERGY -115.605234915878 Magnitude (Debye) : 1.72965 O 2.361741 1.538955 -2.922346 H 1.527693 0.992217 -2.988740 C 3.132651 1.047258 -1.820317 H 2.971630 -0.068694 -1.738995 H 4.152676 1.375275 -2.052078 H 2.916115 1.490620 -0.864595 Methanol-30water-NPT-pos-1_08897 FINAL SINGLE POINT ENERGY -115.605918152513 Magnitude (Debye) : 1.72872 O 2.364701 1.531575 -2.918842 H 1.539710 0.994699 -3.004446 C 3.136057 1.043670 -1.808452 H 2.925810 -0.042085 -1.734145 H 4.153601 1.356017 -2.054264 H 2.901326 1.511277 -0.840744 Methanol-30water-NPT-pos-1_08898 FINAL SINGLE POINT ENERGY -115.605166440851 Magnitude (Debye) : 1.72813 O 2.367466 1.524131 -2.915306 H 1.553456 1.001422 -3.016633 C 3.138892 1.039998 -1.797036 H 2.886579 -0.010904 -1.729063 H 4.153394 1.329139 -2.055349 H 2.883027 1.532757 -0.819804 Methanol-30water-NPT-pos-1_08899 FINAL SINGLE POINT ENERGY -115.603173906648 Magnitude (Debye) : 1.72889 O 2.370390 1.516952 -2.911781 H 1.564478 1.008883 -3.025218 C 3.140765 1.036940 -1.785792 H 2.853824 0.016783 -1.721874 H 4.153434 1.295430 -2.054565 H 2.864233 1.552333 -0.807504 Methanol-30water-NPT-pos-1_08900 FINAL SINGLE POINT ENERGY -115.601686355247 Magnitude (Debye) : 1.73148 O 2.373829 1.510349 -2.908337 H 1.568549 1.013824 -3.030371 C 3.141404 1.035085 -1.774601 H 2.826526 0.033270 -1.710902 H 4.155378 1.256024 -2.051446 H 2.847545 1.568255 -0.807124 Methanol-30water-NPT-pos-1_08901 FINAL SINGLE POINT ENERGY -115.602009221306 Magnitude (Debye) : 1.73520 O 2.377982 1.504505 -2.905068 H 1.564026 1.014741 -3.032061 C 3.140630 1.034642 -1.763510 H 2.803778 0.034562 -1.694993 H 4.160424 1.212093 -2.045718 H 2.834834 1.579986 -0.819199 Methanol-30water-NPT-pos-1_08902 FINAL SINGLE POINT ENERGY -115.603251985910 Magnitude (Debye) : 1.73861 O 2.382790 1.499408 -2.902083 H 1.553072 1.012539 -3.029763 C 3.138325 1.035290 -1.752725 H 2.785736 0.022342 -1.673742 H 4.168559 1.164670 -2.037111 H 2.827030 1.588330 -0.841488 Methanol-30water-NPT-pos-1_08903 FINAL SINGLE POINT ENERGY -115.603638329274 Magnitude (Debye) : 1.74115 O 2.388003 1.494895 -2.899476 H 1.540418 1.009663 -3.022661 C 3.134479 1.036277 -1.742617 H 2.773435 0.002654 -1.647498 H 4.178240 1.114702 -2.025240 H 2.823960 1.595551 -0.869066 Methanol-30water-NPT-pos-1_08904 FINAL SINGLE POINT ENERGY -115.602833586280 Magnitude (Debye) : 1.74437 O 2.393325 1.490753 -2.897298 H 1.530914 1.008600 -3.010155 C 3.129252 1.036663 -1.733673 H 2.767759 -0.017233 -1.617183 H 4.186795 1.063279 -2.009688 H 2.824424 1.605241 -0.894928 Methanol-30water-NPT-pos-1_08905 FINAL SINGLE POINT ENERGY -115.602397360064 Magnitude (Debye) : 1.75132 O 2.398539 1.486791 -2.895546 H 1.527700 1.010894 -2.992214 C 3.122934 1.035584 -1.726344 H 2.768628 -0.031241 -1.584019 H 4.191356 1.011823 -1.990231 H 2.826817 1.621337 -0.911936 Methanol-30water-NPT-pos-1_08906 FINAL SINGLE POINT ENERGY -115.603715745992 Magnitude (Debye) : 1.76436 O 2.403564 1.482883 -2.894173 H 1.531469 1.016818 -2.969452 C 3.115818 1.032518 -1.720786 H 2.774740 -0.035579 -1.549265 H 4.189848 0.962085 -1.967066 H 2.830359 1.645959 -0.916136 Methanol-30water-NPT-pos-1_08907 FINAL SINGLE POINT ENERGY -115.605935381498 Magnitude (Debye) : 1.78359 O 2.408473 1.478978 -2.893110 H 1.540436 1.025462 -2.942994 C 3.108088 1.027473 -1.716694 H 2.783672 -0.029109 -1.513978 H 4.181662 0.915968 -1.940928 H 2.835913 1.677482 -0.909036 Methanol-30water-NPT-pos-1_08908 FINAL SINGLE POINT ENERGY -115.607020595229 Magnitude (Debye) : 1.80706 O 2.413466 1.475092 -2.892289 H 1.550839 1.035071 -2.914238 C 3.099842 1.020973 -1.713430 H 2.792079 -0.013434 -1.478791 H 4.167884 0.875250 -1.913083 H 2.845367 1.711043 -0.896304 Methanol-30water-NPT-pos-1_08909 FINAL SINGLE POINT ENERGY -115.606211170971 Magnitude (Debye) : 1.83163 O 2.418791 1.471271 -2.891659 H 1.558202 1.043719 -2.884564 C 3.091191 1.013850 -1.710324 H 2.796009 0.007302 -1.443736 H 4.151090 0.841285 -1.885196 H 2.860333 1.740930 -0.884444 Methanol-30water-NPT-pos-1_08910 FINAL SINGLE POINT ENERGY -115.604573311216 Magnitude (Debye) : 1.85376 O 2.424606 1.467529 -2.891190 H 1.559355 1.050286 -2.855184 C 3.082306 1.007014 -1.706880 H 2.791425 0.027358 -1.408240 H 4.134659 0.814757 -1.859084 H 2.881392 1.762629 -0.878425 Methanol-30water-NPT-pos-1_08911 FINAL SINGLE POINT ENERGY -115.603721705159 Magnitude (Debye) : 1.87033 O 2.430859 1.463802 -2.890858 H 1.554187 1.055191 -2.827242 C 3.073410 1.001192 -1.702817 H 2.775065 0.041556 -1.371590 H 4.121698 0.795546 -1.836419 H 2.908016 1.773735 -0.880852 Methanol-30water-NPT-pos-1_08912 FINAL SINGLE POINT ENERGY -115.604157013303 Magnitude (Debye) : 1.87937 O 2.437283 1.459947 -2.890610 H 1.545587 1.060191 -2.802017 C 3.064746 0.996679 -1.698007 H 2.745453 0.047996 -1.333889 H 4.113880 0.782749 -1.818470 H 2.938786 1.774214 -0.891866 Methanol-30water-NPT-pos-1_08913 FINAL SINGLE POINT ENERGY -115.604884576450 Magnitude (Debye) : 1.88066 O 2.443514 1.455809 -2.890364 H 1.537618 1.067386 -2.780921 C 3.056532 0.993218 -1.692415 H 2.703483 0.049177 -1.296783 H 4.110829 0.774823 -1.805988 H 2.971676 1.766462 -0.909205 Methanol-30water-NPT-pos-1_08914 FINAL SINGLE POINT ENERGY -115.604733075570 Magnitude (Debye) : 1.87558 O 2.449225 1.451276 -2.890023 H 1.533518 1.078283 -2.765243 C 3.048945 0.990137 -1.686112 H 2.652099 0.050345 -1.263137 H 4.110406 0.769781 -1.799233 H 3.004432 1.755184 -0.928419 Methanol-30water-NPT-pos-1_08915 FINAL SINGLE POINT ENERGY -115.603865779007 Magnitude (Debye) : 1.86630 O 2.454221 1.446308 -2.889509 H 1.534553 1.093366 -2.755873 C 3.042090 0.986621 -1.679300 H 2.595351 0.056786 -1.235945 H 4.109699 0.765399 -1.798069 H 3.035054 1.746599 -0.943723 Methanol-30water-NPT-pos-1_08916 FINAL SINGLE POINT ENERGY -115.603575945865 Magnitude (Debye) : 1.85484 O 2.458482 1.440952 -2.888779 H 1.539704 1.112097 -2.753116 C 3.035986 0.982025 -1.672233 H 2.537433 0.072035 -1.217368 H 4.106059 0.759436 -1.802020 H 3.062184 1.746312 -0.950104 Methanol-30water-NPT-pos-1_08917 FINAL SINGLE POINT ENERGY -115.604508273095 Magnitude (Debye) : 1.84294 O 2.462160 1.435324 -2.887834 H 1.545952 1.133165 -2.756665 C 3.030575 0.976156 -1.665037 H 2.481981 0.097321 -1.208266 H 4.097798 0.749849 -1.810284 H 3.085098 1.756376 -0.946018 Methanol-30water-NPT-pos-1_08918 FINAL SINGLE POINT ENERGY -115.605747194480 Magnitude (Debye) : 1.83228 O 2.465518 1.429583 -2.886715 H 1.549210 1.154961 -2.765762 C 3.025763 0.969363 -1.657646 H 2.431572 0.131607 -1.208078 H 4.084464 0.734958 -1.821761 H 3.103327 1.774065 -0.934299 Methanol-30water-NPT-pos-1_08919 FINAL SINGLE POINT ENERGY -115.606177514842 Magnitude (Debye) : 1.82427 O 2.468816 1.423891 -2.885478 H 1.546059 1.176178 -2.779497 C 3.021460 0.962358 -1.649930 H 2.387331 0.171842 -1.214884 H 4.066788 0.713523 -1.835132 H 3.116480 1.793673 -0.920250 Methanol-30water-NPT-pos-1_08920 FINAL SINGLE POINT ENERGY -115.605513661068 Magnitude (Debye) : 1.81916 O 2.472167 1.418374 -2.884185 H 1.535730 1.196269 -2.797078 C 3.017597 0.955954 -1.641865 H 2.348703 0.213395 -1.225635 H 4.046348 0.684755 -1.848983 H 3.124410 1.809327 -0.909040 Methanol-30water-NPT-pos-1_08921 FINAL SINGLE POINT ENERGY -115.604236204957 Magnitude (Debye) : 1.81543 O 2.475478 1.413113 -2.882891 H 1.520856 1.215398 -2.817834 C 3.014124 0.950848 -1.633589 H 2.313690 0.250946 -1.236702 H 4.024957 0.648328 -1.861908 H 3.127424 1.816784 -0.904216 Methanol-30water-NPT-pos-1_08922 FINAL SINGLE POINT ENERGY -115.603249716674 Magnitude (Debye) : 1.81057 O 2.478517 1.408165 -2.881658 H 1.506191 1.233925 -2.840982 C 3.010979 0.947439 -1.625349 H 2.279927 0.279954 -1.244805 H 4.003910 0.604448 -1.872542 H 3.126354 1.814112 -0.907254 Methanol-30water-NPT-pos-1_08923 FINAL SINGLE POINT ENERGY -115.603063286498 Magnitude (Debye) : 1.80217 O 2.481048 1.403582 -2.880553 H 1.496425 1.251919 -2.865443 C 3.008001 0.945690 -1.617439 H 2.246358 0.298179 -1.248007 H 3.983385 0.553996 -1.879532 H 3.122521 1.801928 -0.917474 Methanol-30water-NPT-pos-1_08924 FINAL SINGLE POINT ENERGY -115.603119769455 Magnitude (Debye) : 1.78889 O 2.482940 1.399419 -2.879645 H 1.494510 1.269024 -2.889903 C 3.004886 0.945071 -1.610187 H 2.214278 0.306200 -1.246093 H 3.962365 0.498644 -1.881558 H 3.117656 1.783517 -0.932015 Methanol-30water-NPT-pos-1_08925 FINAL SINGLE POINT ENERGY -115.602672069418 Magnitude (Debye) : 1.77157 O 2.484226 1.395733 -2.878999 H 1.500888 1.284560 -2.913014 C 3.001224 0.944664 -1.603987 H 2.186730 0.306593 -1.240088 H 3.939139 0.440822 -1.877484 H 3.113766 1.764595 -0.946073 Methanol-30water-NPT-pos-1_08926 FINAL SINGLE POINT ENERGY -115.602125702659 Magnitude (Debye) : 1.75409 O 2.485118 1.392572 -2.878664 H 1.513382 1.297710 -2.933633 C 2.996612 0.943412 -1.599259 H 2.166923 0.302598 -1.231436 H 3.912107 0.383439 -1.866614 H 3.112839 1.751891 -0.954074 Methanol-30water-NPT-pos-1_08927 FINAL SINGLE POINT ENERGY -115.602618913039 Magnitude (Debye) : 1.74220 O 2.485972 1.389976 -2.878660 H 1.527644 1.307669 -2.951031 C 2.990749 0.940500 -1.596283 H 2.156878 0.297134 -1.221377 H 3.880520 0.329444 -1.848923 H 3.116324 1.749927 -0.952268 Methanol-30water-NPT-pos-1_08928 FINAL SINGLE POINT ENERGY -115.604077823800 Magnitude (Debye) : 1.74085 O 2.487199 1.387964 -2.878971 H 1.538451 1.313767 -2.964929 C 2.983496 0.935695 -1.594986 H 2.156751 0.292300 -1.210649 H 3.844909 0.281347 -1.825181 H 3.124564 1.757857 -0.941249 Methanol-30water-NPT-pos-1_08929 FINAL SINGLE POINT ENERGY -115.605229849913 Magnitude (Debye) : 1.75194 O 2.489107 1.386527 -2.879553 H 1.541989 1.315577 -2.975314 C 2.974888 0.929351 -1.594971 H 2.164655 0.289149 -1.199378 H 3.807165 0.240809 -1.796928 H 3.136676 1.769849 -0.925659 Methanol-30water-NPT-pos-1_08930 FINAL SINGLE POINT ENERGY -115.605192070011 Magnitude (Debye) : 1.77350 O 2.491752 1.385622 -2.880353 H 1.537974 1.312985 -2.982113 C 2.965096 0.922135 -1.595740 H 2.176832 0.287637 -1.187095 H 3.770291 0.208416 -1.766298 H 3.150993 1.778615 -0.911415 Methanol-30water-NPT-pos-1_08931 FINAL SINGLE POINT ENERGY -115.604223073930 Magnitude (Debye) : 1.79997 O 2.494928 1.385174 -2.881329 H 1.529771 1.306180 -2.985062 C 2.954372 0.914744 -1.596880 H 2.188271 0.286831 -1.172899 H 3.737845 0.183745 -1.735724 H 3.165660 1.778466 -0.903292 Methanol-30water-NPT-pos-1_08932 FINAL SINGLE POINT ENERGY -115.603446276169 Magnitude (Debye) : 1.82404 O 2.498287 1.385084 -2.882433 H 1.522352 1.295582 -2.983904 C 2.942997 0.907711 -1.598135 H 2.193913 0.285526 -1.155910 H 3.713102 0.165767 -1.707585 H 3.179084 1.766564 -0.903915 Methanol-30water-NPT-pos-1_08933 FINAL SINGLE POINT ENERGY -115.603825175670 Magnitude (Debye) : 1.83971 O 2.501490 1.385241 -2.883607 H 1.519922 1.281750 -2.978693 C 2.931197 0.901257 -1.599372 H 2.190261 0.283172 -1.136004 H 3.698110 0.153488 -1.683907 H 3.190225 1.743132 -0.913555 Methanol-30water-NPT-pos-1_08934 FINAL SINGLE POINT ENERGY -115.605049227599 Magnitude (Debye) : 1.84508 O 2.504311 1.385534 -2.884771 H 1.524513 1.265300 -2.969957 C 2.919104 0.895198 -1.600554 H 2.176552 0.280544 -1.114461 H 3.693041 0.146440 -1.666203 H 3.198831 1.711391 -0.930115 Methanol-30water-NPT-pos-1_08935 FINAL SINGLE POINT ENERGY -115.605855738779 Magnitude (Debye) : 1.84307 O 2.506673 1.385871 -2.885846 H 1.535574 1.246803 -2.958720 C 2.906749 0.888973 -1.601732 H 2.154694 0.279526 -1.093920 H 3.696185 0.144709 -1.655474 H 3.205620 1.677284 -0.949276 Methanol-30water-NPT-pos-1_08936 FINAL SINGLE POINT ENERGY -115.605725914086 Magnitude (Debye) : 1.83971 O 2.508652 1.386193 -2.886760 H 1.550235 1.226675 -2.946389 C 2.894122 0.881851 -1.603054 H 2.128123 0.282189 -1.077621 H 3.704587 0.148494 -1.652234 H 3.212142 1.648351 -0.965313 Methanol-30water-NPT-pos-1_08937 FINAL SINGLE POINT ENERGY -115.605547972672 Magnitude (Debye) : 1.84105 O 2.510416 1.386475 -2.887462 H 1.564227 1.205105 -2.934557 C 2.881266 0.873260 -1.604660 H 2.100437 0.289891 -1.068426 H 3.714932 0.157588 -1.656518 H 3.219875 1.631005 -0.973249 Methanol-30water-NPT-pos-1_08938 FINAL SINGLE POINT ENERGY -115.605908408239 Magnitude (Debye) : 1.85047 O 2.512122 1.386720 -2.887916 H 1.573569 1.182179 -2.924755 C 2.868398 0.863124 -1.606521 H 2.074412 0.302813 -1.068103 H 3.724303 0.171091 -1.667845 H 3.228701 1.627156 -0.971612 Methanol-30water-NPT-pos-1_08939 FINAL SINGLE POINT ENERGY -115.605887214953 Magnitude (Debye) : 1.86768 O 2.513786 1.386929 -2.888103 H 1.576508 1.158247 -2.918273 C 2.855948 0.851940 -1.608398 H 2.051433 0.319855 -1.076949 H 3.730635 0.187414 -1.685218 H 3.236246 1.633338 -0.963142 Methanol-30water-NPT-pos-1_08940 FINAL SINGLE POINT ENERGY -115.604493025952 Magnitude (Debye) : 1.88888 O 2.515230 1.387075 -2.888023 H 1.574363 1.134270 -2.916087 C 2.844462 0.840544 -1.610023 H 2.031241 0.338753 -1.093739 H 3.732887 0.204428 -1.707191 H 3.238979 1.643279 -0.952623 Methanol-30water-NPT-pos-1_08941 FINAL SINGLE POINT ENERGY -115.601975973376 Magnitude (Debye) : 1.90815 O 2.516143 1.387105 -2.887694 H 1.570523 1.111764 -2.918844 C 2.834459 0.829819 -1.611267 H 2.012064 0.356403 -1.116005 H 3.731009 0.219703 -1.732008 H 3.233855 1.651003 -0.944366 Methanol-30water-NPT-pos-1_08942 FINAL SINGLE POINT ENERGY -115.599645108162 Magnitude (Debye) : 1.91966 O 2.516206 1.386962 -2.887152 H 1.568561 1.092378 -2.926845 C 2.826309 0.820490 -1.612170 H 1.991341 0.369495 -1.140739 H 3.725701 0.230792 -1.757781 H 3.219237 1.652422 -0.940991 Methanol-30water-NPT-pos-1_08943 FINAL SINGLE POINT ENERGY -115.598772934697 Magnitude (Debye) : 1.91988 O 2.515191 1.386617 -2.886451 H 1.570768 1.077400 -2.940037 C 2.820130 0.813003 -1.612862 H 1.967180 0.375405 -1.165468 H 3.718039 0.235562 -1.782656 H 3.195113 1.645758 -0.943211 Methanol-30water-NPT-pos-1_08944 FINAL SINGLE POINT ENERGY -115.599490438160 Magnitude (Debye) : 1.90831 O 2.513022 1.386087 -2.885672 H 1.577525 1.067433 -2.958067 C 2.815722 0.807442 -1.613498 H 1.939886 0.372944 -1.189122 H 3.709004 0.232542 -1.804931 H 3.162994 1.631577 -0.949869 Methanol-30water-NPT-pos-1_08945 FINAL SINGLE POINT ENERGY -115.600732376343 Magnitude (Debye) : 1.88707 O 2.509789 1.385445 -2.884913 H 1.587303 1.062257 -2.980402 C 2.812589 0.803503 -1.614269 H 1.912344 0.362462 -1.212049 H 3.699098 0.221227 -1.823108 H 3.125669 1.612753 -0.958009 Methanol-30water-NPT-pos-1_08946 FINAL SINGLE POINT ENERGY -115.601502815863 Magnitude (Debye) : 1.86045 O 2.505725 1.384815 -2.884273 H 1.597144 1.060903 -3.006468 C 2.810083 0.800562 -1.615454 H 1.888867 0.345314 -1.235234 H 3.688183 0.202250 -1.835915 H 3.086743 1.594090 -0.963170 Methanol-30water-NPT-pos-1_08947 FINAL SINGLE POINT ENERGY -115.602101432330 Magnitude (Debye) : 1.83434 O 2.501137 1.384343 -2.883836 H 1.603695 1.061997 -3.035713 C 2.807588 0.797857 -1.617406 H 1.873484 0.323171 -1.259437 H 3.675664 0.177320 -1.842357 H 3.049746 1.580894 -0.960532 Methanol-30water-NPT-pos-1_08948 FINAL SINGLE POINT ENERGY -115.603391822225 Magnitude (Debye) : 1.81479 O 2.496297 1.384152 -2.883664 H 1.604701 1.064349 -3.067461 C 2.804677 0.794779 -1.620395 H 1.868711 0.297552 -1.284738 H 3.660915 0.148922 -1.841826 H 3.017016 1.576242 -0.947193 Methanol-30water-NPT-pos-1_08949 FINAL SINGLE POINT ENERGY -115.605027933949 Magnitude (Debye) : 1.80578 O 2.491352 1.384307 -2.883810 H 1.600242 1.067469 -3.100601 C 2.801157 0.791115 -1.624425 H 1.874987 0.269578 -1.310466 H 3.643757 0.119860 -1.834243 H 2.989151 1.578739 -0.924224 Methanol-30water-NPT-pos-1_08950 FINAL SINGLE POINT ENERGY -115.605766753217 Magnitude (Debye) : 1.80708 O 2.486304 1.384806 -2.884328 H 1.592701 1.071614 -3.133372 C 2.797016 0.787033 -1.629232 H 1.890595 0.239834 -1.335354 H 3.624781 0.092782 -1.820162 H 2.965533 1.583255 -0.896331 Methanol-30water-NPT-pos-1_08951 FINAL SINGLE POINT ENERGY -115.605186819526 Magnitude (Debye) : 1.81394 O 2.481076 1.385607 -2.885264 H 1.585455 1.077345 -3.163535 C 2.792328 0.782873 -1.634435 H 1.911968 0.208336 -1.357807 H 3.605440 0.069831 -1.800766 H 2.945215 1.583828 -0.869472 Methanol-30water-NPT-pos-1_08952 FINAL SINGLE POINT ENERGY -115.604075972402 Magnitude (Debye) : 1.81925 O 2.475598 1.386657 -2.886636 H 1.581306 1.085015 -3.188866 C 2.787175 0.778947 -1.639686 H 1.934493 0.174721 -1.376269 H 3.587903 0.052478 -1.777751 H 2.927394 1.576013 -0.848684 Methanol-30water-NPT-pos-1_08953 FINAL SINGLE POINT ENERGY -115.603520918095 Magnitude (Debye) : 1.81696 O 2.469875 1.387917 -2.888421 H 1.581457 1.094477 -3.207716 C 2.781593 0.775418 -1.644730 H 1.953826 0.138788 -1.389664 H 3.574694 0.041559 -1.753124 H 2.911490 1.557802 -0.837004 Methanol-30water-NPT-pos-1_08954 FINAL SINGLE POINT ENERGY -115.603851030897 Magnitude (Debye) : 1.80471 O 2.464020 1.389378 -2.890546 H 1.585132 1.105025 -3.219423 C 2.775529 0.772216 -1.649428 H 1.967296 0.101230 -1.397781 H 3.568158 0.037469 -1.728971 H 2.897097 1.529766 -0.835090 Methanol-30water-NPT-pos-1_08955 FINAL SINGLE POINT ENERGY -115.604386567550 Magnitude (Debye) : 1.78499 O 2.458256 1.391055 -2.892892 H 1.589719 1.115495 -3.224462 C 2.768847 0.768990 -1.653785 H 1.974545 0.064015 -1.401378 H 3.569878 0.040406 -1.707277 H 2.883948 1.494965 -0.841049 Methanol-30water-NPT-pos-1_08956 FINAL SINGLE POINT ENERGY -115.604305876247 Magnitude (Debye) : 1.76424 O 2.452865 1.392978 -2.895310 H 1.591498 1.124517 -3.224206 C 2.761402 0.765150 -1.657973 H 1.977077 0.029991 -1.401943 H 3.580253 0.050545 -1.689794 H 2.871899 1.458660 -0.850483 Methanol-30water-NPT-pos-1_08957 FINAL SINGLE POINT ENERGY -115.603876786253 Magnitude (Debye) : 1.75019 O 2.448096 1.395162 -2.897652 H 1.587085 1.130959 -3.220266 C 2.753128 0.760010 -1.662309 H 1.977199 0.001956 -1.401265 H 3.598408 0.068033 -1.677971 H 2.860860 1.427323 -0.857306 Methanol-30water-NPT-pos-1_08958 FINAL SINGLE POINT ENERGY -115.604252768391 Magnitude (Debye) : 1.74861 O 2.444046 1.397578 -2.899818 H 1.575191 1.134439 -3.213648 C 2.744104 0.753048 -1.667087 H 1.977070 -0.018198 -1.401029 H 3.622413 0.092866 -1.672858 H 2.850574 1.406466 -0.856105 Methanol-30water-NPT-pos-1_08959 FINAL SINGLE POINT ENERGY -115.605664834163 Magnitude (Debye) : 1.76104 O 2.440600 1.400134 -2.901774 H 1.557477 1.135546 -3.204353 C 2.734585 0.744165 -1.672346 H 1.978086 -0.029994 -1.402532 H 3.649651 0.124738 -1.674995 H 2.840316 1.398016 -0.845358 Methanol-30water-NPT-pos-1_08960 FINAL SINGLE POINT ENERGY -115.606830650530 Magnitude (Debye) : 1.78404 O 2.437473 1.402693 -2.903514 H 1.537675 1.135563 -3.191735 C 2.724988 0.733773 -1.677779 H 1.980554 -0.034555 -1.406499 H 3.677210 0.162926 -1.684318 H 2.828863 1.399559 -0.828563 Methanol-30water-NPT-pos-1_08961 FINAL SINGLE POINT ENERGY -115.606726664608 Magnitude (Debye) : 1.81070 O 2.434318 1.405101 -2.905017 H 1.519752 1.135919 -3.175217 C 2.715824 0.722636 -1.682925 H 1.983598 -0.034561 -1.413000 H 3.702259 0.206201 -1.700156 H 2.814892 1.406218 -0.811946 Methanol-30water-NPT-pos-1_08962 FINAL SINGLE POINT ENERGY -115.605624276705 Magnitude (Debye) : 1.83407 O 2.430838 1.407228 -2.906228 H 1.506414 1.137763 -3.154812 C 2.707624 0.711647 -1.687409 H 1.985391 -0.033866 -1.421531 H 3.722441 0.252796 -1.721309 H 2.797424 1.413061 -0.801353 Methanol-30water-NPT-pos-1_08963 FINAL SINGLE POINT ENERGY -115.604519704667 Magnitude (Debye) : 1.85043 O 2.426855 1.408991 -2.907085 H 1.498431 1.141763 -3.131298 C 2.700853 0.701646 -1.691059 H 1.983910 -0.036603 -1.431331 H 3.736255 0.300445 -1.746190 H 2.776011 1.416445 -0.800521 Methanol-30water-NPT-pos-1_08964 FINAL SINGLE POINT ENERGY -115.604088709425 Magnitude (Debye) : 1.86015 O 2.422331 1.410361 -2.907537 H 1.494594 1.148085 -3.106113 C 2.695793 0.693260 -1.693884 H 1.978157 -0.045801 -1.441894 H 3.743340 0.346527 -1.773000 H 2.750724 1.414425 -0.810647 Methanol-30water-NPT-pos-1_08965 FINAL SINGLE POINT ENERGY -115.604089849926 Magnitude (Debye) : 1.86596 O 2.417348 1.411361 -2.907556 H 1.492122 1.156490 -3.081069 C 2.692449 0.686784 -1.696028 H 1.969211 -0.062185 -1.453388 H 3.744578 0.388295 -1.799894 H 2.722032 1.406820 -0.830423 Methanol-30water-NPT-pos-1_08966 FINAL SINGLE POINT ENERGY -115.603694305503 Magnitude (Debye) : 1.87021 O 2.412056 1.412049 -2.907158 H 1.487550 1.166542 -3.057970 C 2.690547 0.682146 -1.697744 H 1.960197 -0.084090 -1.466620 H 3.741936 0.423176 -1.825134 H 2.690669 1.395208 -0.856184 Methanol-30water-NPT-pos-1_08967 FINAL SINGLE POINT ENERGY -115.602553600713 Magnitude (Debye) : 1.87327 O 2.406591 1.412482 -2.906404 H 1.478111 1.177931 -3.038232 C 2.689668 0.678987 -1.699405 H 1.955118 -0.108498 -1.482574 H 3.737985 0.449107 -1.847181 H 2.657458 1.382744 -0.882287 Methanol-30water-NPT-pos-1_08968 FINAL SINGLE POINT ENERGY -115.601340291200 Magnitude (Debye) : 1.87391 O 2.400993 1.412700 -2.905396 H 1.463062 1.190715 -3.022634 C 2.689410 0.676817 -1.701463 H 1.957445 -0.132350 -1.501923 H 3.735171 0.464847 -1.864710 H 2.623129 1.373357 -0.902243 Methanol-30water-NPT-pos-1_08969 FINAL SINGLE POINT ENERGY -115.601160457649 Magnitude (Debye) : 1.87083 O 2.395180 1.412702 -2.904251 H 1.444055 1.205271 -3.011301 C 2.689500 0.675219 -1.704300 H 1.969199 -0.153416 -1.524765 H 3.735052 0.470179 -1.876568 H 2.588299 1.369936 -0.910962 Methanol-30water-NPT-pos-1_08970 FINAL SINGLE POINT ENERGY -115.602237386236 Magnitude (Debye) : 1.86346 O 2.388997 1.412468 -2.903057 H 1.424254 1.221966 -3.003852 C 2.689808 0.674054 -1.708041 H 1.990595 -0.170700 -1.550583 H 3.737875 0.465943 -1.881765 H 2.553785 1.372326 -0.907140 Methanol-30water-NPT-pos-1_08971 FINAL SINGLE POINT ENERGY -115.603714603170 Magnitude (Debye) : 1.85176 O 2.382314 1.411978 -2.901865 H 1.406893 1.240854 -2.999584 C 2.690313 0.673499 -1.712509 H 2.020089 -0.184568 -1.578348 H 3.742684 0.453902 -1.879573 H 2.520966 1.377044 -0.893694 Methanol-30water-NPT-pos-1_08972 FINAL SINGLE POINT ENERGY -115.604827081324 Magnitude (Debye) : 1.83575 O 2.375105 1.411239 -2.900705 H 1.394169 1.261574 -2.997640 C 2.691069 0.673907 -1.717364 H 2.054719 -0.196652 -1.606724 H 3.747873 0.436503 -1.869715 H 2.491693 1.379125 -0.875827 Methanol-30water-NPT-pos-1_08973 FINAL SINGLE POINT ENERGY -115.605604238924 Magnitude (Debye) : 1.81545 O 2.367487 1.410298 -2.899601 H 1.386725 1.283446 -2.997152 C 2.692174 0.675602 -1.722263 H 2.090775 -0.209370 -1.634319 H 3.751843 0.416581 -1.852513 H 2.467793 1.374256 -0.858685 Methanol-30water-NPT-pos-1_08974 FINAL SINGLE POINT ENERGY -115.606447763981 Magnitude (Debye) : 1.79113 O 2.359714 1.409231 -2.898581 H 1.383602 1.305648 -2.997365 C 2.693704 0.678727 -1.726933 H 2.124783 -0.224895 -1.659943 H 3.753536 0.397062 -1.828926 H 2.450577 1.359894 -0.845998 Methanol-30water-NPT-pos-1_08975 FINAL SINGLE POINT ENERGY -115.607472210711 Magnitude (Debye) : 1.76383 O 2.352141 1.408136 -2.897673 H 1.382573 1.327397 -2.997716 C 2.695647 0.683137 -1.731194 H 2.154436 -0.243870 -1.682758 H 3.752707 0.380666 -1.800457 H 2.440549 1.335537 -0.839566 Methanol-30water-NPT-pos-1_08976 FINAL SINGLE POINT ENERGY -115.608185807998 Magnitude (Debye) : 1.73573 O 2.345156 1.407114 -2.896905 H 1.380869 1.348084 -2.997816 C 2.697885 0.688370 -1.734979 H 2.178950 -0.264746 -1.702270 H 3.749958 0.369657 -1.769001 H 2.437241 1.302652 -0.839071 Methanol-30water-NPT-pos-1_08977 FINAL SINGLE POINT ENERGY -115.607935233186 Magnitude (Debye) : 1.70999 O 2.339105 1.406253 -2.896307 H 1.376262 1.367322 -2.997348 C 2.700259 0.693734 -1.738359 H 2.198674 -0.284354 -1.718231 H 3.746568 0.365652 -1.736678 H 2.439150 1.264476 -0.842020 Methanol-30water-NPT-pos-1_08978 FINAL SINGLE POINT ENERGY -115.606572986465 Magnitude (Debye) : 1.68966 O 2.334204 1.405628 -2.895912 H 1.368115 1.384895 -2.995906 C 2.702629 0.698464 -1.741540 H 2.214417 -0.299258 -1.730569 H 3.744200 0.369545 -1.705657 H 2.443838 1.225539 -0.844018 Methanol-30water-NPT-pos-1_08979 FINAL SINGLE POINT ENERGY -115.604826434676 Magnitude (Debye) : 1.67637 O 2.330500 1.405291 -2.895733 H 1.357711 1.400653 -2.992911 C 2.704905 0.701900 -1.744776 H 2.226951 -0.306989 -1.739376 H 3.744517 0.381556 -1.677993 H 2.448408 1.190614 -0.839989 Methanol-30water-NPT-pos-1_08980 FINAL SINGLE POINT ENERGY -115.603807054877 Magnitude (Debye) : 1.66965 O 2.327909 1.405277 -2.895760 H 1.347592 1.414431 -2.987675 C 2.707023 0.703659 -1.748185 H 2.236798 -0.306739 -1.744909 H 3.748751 0.401399 -1.655465 H 2.450411 1.163178 -0.826638 Methanol-30water-NPT-pos-1_08981 FINAL SINGLE POINT ENERGY -115.603783524204 Magnitude (Debye) : 1.66739 O 2.326301 1.405613 -2.895960 H 1.340393 1.426061 -2.979600 C 2.708931 0.703724 -1.751580 H 2.244191 -0.299554 -1.747589 H 3.757326 0.428474 -1.639453 H 2.448724 1.144324 -0.804783 Methanol-30water-NPT-pos-1_08982 FINAL SINGLE POINT ENERGY -115.604163888537 Magnitude (Debye) : 1.66731 O 2.325576 1.406317 -2.896287 H 1.337851 1.435461 -2.968378 C 2.710619 0.702410 -1.754494 H 2.249088 -0.288168 -1.747948 H 3.769630 0.461985 -1.630869 H 2.443674 1.133091 -0.779243 Methanol-30water-NPT-pos-1_08983 FINAL SINGLE POINT ENERGY -115.604516035544 Magnitude (Debye) : 1.66875 O 2.325706 1.407400 -2.896687 H 1.340296 1.442734 -2.954098 C 2.712161 0.700221 -1.756397 H 2.251283 -0.276478 -1.746551 H 3.784080 0.500906 -1.630118 H 2.436443 1.127683 -0.756409 Methanol-30water-NPT-pos-1_08984 FINAL SINGLE POINT ENERGY -115.604971096467 Magnitude (Debye) : 1.67334 O 2.326736 1.408847 -2.897096 H 1.346596 1.448213 -2.937236 C 2.713707 0.697717 -1.756885 H 2.250673 -0.268546 -1.743925 H 3.798491 0.543871 -1.637085 H 2.428384 1.126426 -0.741788 Methanol-30water-NPT-pos-1_08985 FINAL SINGLE POINT ENERGY -115.605861446611 Magnitude (Debye) : 1.68412 O 2.328757 1.410618 -2.897448 H 1.354529 1.452425 -2.918555 C 2.715421 0.695374 -1.755774 H 2.247703 -0.267240 -1.740527 H 3.810631 0.589099 -1.651126 H 2.420603 1.128157 -0.738772 Methanol-30water-NPT-pos-1_08986 FINAL SINGLE POINT ENERGY -115.607107027541 Magnitude (Debye) : 1.70352 O 2.331853 1.412650 -2.897683 H 1.361597 1.455986 -2.898956 C 2.717409 0.693488 -1.753109 H 2.243747 -0.273124 -1.736754 H 3.818796 0.634435 -1.671086 H 2.413760 1.132291 -0.748314 Methanol-30water-NPT-pos-1_08987 FINAL SINGLE POINT ENERGY -115.608181172014 Magnitude (Debye) : 1.73111 O 2.336033 1.414859 -2.897754 H 1.366091 1.459478 -2.879343 C 2.719690 0.692142 -1.749143 H 2.241039 -0.284361 -1.732945 H 3.822210 0.677529 -1.695349 H 2.407949 1.138835 -0.768928 Methanol-30water-NPT-pos-1_08988 FINAL SINGLE POINT ENERGY -115.608389454546 Magnitude (Debye) : 1.76288 O 2.341169 1.417153 -2.897630 H 1.367905 1.463334 -2.860573 C 2.722213 0.691253 -1.744310 H 2.242106 -0.297679 -1.729354 H 3.821203 0.716073 -1.721939 H 2.402634 1.148432 -0.796824 Methanol-30water-NPT-pos-1_08989 FINAL SINGLE POINT ENERGY -115.607494221250 Magnitude (Debye) : 1.79262 O 2.347004 1.419435 -2.897289 H 1.368515 1.467802 -2.843445 C 2.724916 0.690653 -1.739167 H 2.249043 -0.309679 -1.726110 H 3.817111 0.748061 -1.748662 H 2.396704 1.162292 -0.826398 Methanol-30water-NPT-pos-1_08990 FINAL SINGLE POINT ENERGY -115.606113502341 Magnitude (Debye) : 1.81452 O 2.353218 1.421621 -2.896738 H 1.370159 1.472981 -2.828698 C 2.727768 0.690185 -1.734293 H 2.263006 -0.317836 -1.723204 H 3.811964 0.771993 -1.773263 H 2.388854 1.181770 -0.851580 Methanol-30water-NPT-pos-1_08991 FINAL SINGLE POINT ENERGY -115.605188552491 Magnitude (Debye) : 1.82508 O 2.359528 1.423640 -2.896019 H 1.374782 1.478904 -2.816973 C 2.730771 0.689824 -1.730114 H 2.283988 -0.321051 -1.720501 H 3.808009 0.786990 -1.793601 H 2.378380 1.207368 -0.868045 Methanol-30water-NPT-pos-1_08992 FINAL SINGLE POINT ENERGY -115.604922307110 Magnitude (Debye) : 1.82373 O 2.365750 1.425439 -2.895206 H 1.383249 1.485617 -2.808753 C 2.733933 0.689787 -1.726759 H 2.310805 -0.319852 -1.717773 H 3.807161 0.792832 -1.807788 H 2.365977 1.237636 -0.875053 Methanol-30water-NPT-pos-1_08993 FINAL SINGLE POINT ENERGY -115.604822777373 Magnitude (Debye) : 1.81255 O 2.371831 1.426974 -2.894383 H 1.395030 1.493222 -2.804305 C 2.737266 0.690534 -1.724078 H 2.341289 -0.316298 -1.714737 H 3.810537 0.789903 -1.814325 H 2.353778 1.269089 -0.875228 Methanol-30water-NPT-pos-1_08994 FINAL SINGLE POINT ENERGY -115.604635036228 Magnitude (Debye) : 1.79548 O 2.377843 1.428196 -2.893629 H 1.408334 1.501878 -2.803639 C 2.740819 0.692639 -1.721797 H 2.372707 -0.313409 -1.711106 H 3.818206 0.779124 -1.812225 H 2.344523 1.297340 -0.872579 Methanol-30water-NPT-pos-1_08995 FINAL SINGLE POINT ENERGY -115.604719700504 Magnitude (Debye) : 1.77691 O 2.383944 1.429060 -2.893008 H 1.420715 1.511759 -2.806521 C 2.744690 0.696580 -1.719663 H 2.402381 -0.313983 -1.706645 H 3.829224 0.761868 -1.801112 H 2.340578 1.318511 -0.870589 Methanol-30water-NPT-pos-1_08996 FINAL SINGLE POINT ENERGY -115.605505875392 Magnitude (Debye) : 1.76017 O 2.390304 1.429517 -2.892559 H 1.430061 1.522946 -2.812539 C 2.748995 0.702544 -1.717506 H 2.428311 -0.319134 -1.701220 H 3.841898 0.739889 -1.781289 H 2.343324 1.330134 -0.871245 Methanol-30water-NPT-pos-1_08997 FINAL SINGLE POINT ENERGY -115.606750437139 Magnitude (Debye) : 1.74684 O 2.397026 1.429533 -2.892293 H 1.435631 1.535299 -2.821163 C 2.753840 0.710333 -1.715246 H 2.449408 -0.327490 -1.694843 H 3.854210 0.715205 -1.753728 H 2.352912 1.331524 -0.874747 Methanol-30water-NPT-pos-1_08998 FINAL SINGLE POINT ENERGY -115.607712066931 Magnitude (Debye) : 1.73687 O 2.404100 1.429091 -2.892198 H 1.438488 1.548380 -2.831760 C 2.759309 0.719400 -1.712887 H 2.465288 -0.335745 -1.687692 H 3.864275 0.689958 -1.720009 H 2.368213 1.323876 -0.879491 Methanol-30water-NPT-pos-1_08999 FINAL SINGLE POINT ENERGY -115.607808261624 Magnitude (Debye) : 1.72910 O 2.411439 1.428208 -2.892253 H 1.441014 1.561491 -2.843579 C 2.765485 0.728997 -1.710522 H 2.475877 -0.340111 -1.680098 H 3.870778 0.666233 -1.682183 H 2.386948 1.310123 -0.882232 Methanol-30water-NPT-pos-1_09000 FINAL SINGLE POINT ENERGY -115.607235360368 Magnitude (Debye) : 1.72172 O 2.418944 1.426931 -2.892451 H 1.445832 1.573830 -2.855767 C 2.772449 0.738349 -1.708307 H 2.481146 -0.337682 -1.672509 H 3.873300 0.645874 -1.642598 H 2.406119 1.294349 -0.878749 Methanol-30water-NPT-pos-1_09001 FINAL SINGLE POINT ENERGY -115.606796742353 Magnitude (Debye) : 1.71286 O 2.426577 1.425336 -2.892800 H 1.454753 1.584694 -2.867447 C 2.780226 0.746842 -1.706363 H 2.481008 -0.327204 -1.665422 H 3.872431 0.630324 -1.603677 H 2.422880 1.280519 -0.865466 Methanol-30water-NPT-pos-1_09002 FINAL SINGLE POINT ENERGY -115.606901043150 Magnitude (Debye) : 1.70130 O 2.434394 1.423503 -2.893308 H 1.468149 1.593648 -2.877825 C 2.788713 0.754177 -1.704615 H 2.475313 -0.309280 -1.659298 H 3.869658 0.620511 -1.567672 H 2.435609 1.270946 -0.841654 Methanol-30water-NPT-pos-1_09003 FINAL SINGLE POINT ENERGY -115.606997473829 Magnitude (Debye) : 1.68733 O 2.442539 1.421510 -2.893974 H 1.484809 1.600602 -2.886293 C 2.797653 0.760411 -1.702723 H 2.463900 -0.286170 -1.654468 H 3.867008 0.616802 -1.536474 H 2.444397 1.265701 -0.810524 Methanol-30water-NPT-pos-1_09004 FINAL SINGLE POINT ENERGY -115.606503422945 Magnitude (Debye) : 1.67350 O 2.451217 1.419423 -2.894777 H 1.502294 1.605780 -2.892482 C 2.806704 0.765841 -1.700184 H 2.446710 -0.261229 -1.651066 H 3.866535 0.619004 -1.511503 H 2.450534 1.263475 -0.777955 Methanol-30water-NPT-pos-1_09005 FINAL SINGLE POINT ENERGY -115.605648611729 Magnitude (Debye) : 1.66436 O 2.460631 1.417297 -2.895674 H 1.517821 1.609554 -2.896254 C 2.815536 0.770820 -1.696523 H 2.424011 -0.237965 -1.649010 H 3.869756 0.626421 -1.493708 H 2.455605 1.262867 -0.750097 Methanol-30water-NPT-pos-1_09006 FINAL SINGLE POINT ENERGY -115.605100668964 Magnitude (Debye) : 1.66476 O 2.470895 1.415188 -2.896607 H 1.529505 1.612182 -2.897649 C 2.823872 0.775598 -1.691423 H 2.396734 -0.218880 -1.648033 H 3.877226 0.637950 -1.483637 H 2.460879 1.263141 -0.731597 Methanol-30water-NPT-pos-1_09007 FINAL SINGLE POINT ENERGY -115.605187956650 Magnitude (Debye) : 1.67763 O 2.481974 1.413158 -2.897497 H 1.537316 1.613571 -2.896820 C 2.831496 0.780231 -1.684761 H 2.366751 -0.204656 -1.647751 H 3.888399 0.652198 -1.481483 H 2.467057 1.264397 -0.724860 Methanol-30water-NPT-pos-1_09008 FINAL SINGLE POINT ENERGY -115.605635248929 Magnitude (Debye) : 1.70233 O 2.493686 1.411277 -2.898261 H 1.543070 1.613261 -2.894017 C 2.838244 0.784588 -1.676626 H 2.336828 -0.194212 -1.647696 H 3.901827 0.667612 -1.487087 H 2.474223 1.267528 -0.729898 Methanol-30water-NPT-pos-1_09009 FINAL SINGLE POINT ENERGY -115.605989968969 Magnitude (Debye) : 1.73448 O 2.505784 1.409613 -2.898821 H 1.549440 1.610647 -2.889620 C 2.844035 0.788429 -1.667328 H 2.310163 -0.185561 -1.647333 H 3.915594 0.682617 -1.499889 H 2.481855 1.274138 -0.744390 Methanol-30water-NPT-pos-1_09010 FINAL SINGLE POINT ENERGY -115.606074595026 Magnitude (Debye) : 1.76757 O 2.518046 1.408220 -2.899120 H 1.558686 1.605280 -2.884167 C 2.848894 0.791488 -1.657382 H 2.289701 -0.176812 -1.646066 H 3.927809 0.695735 -1.518863 H 2.488904 1.286421 -0.763998 Methanol-30water-NPT-pos-1_09011 FINAL SINGLE POINT ENERGY -115.606176892197 Magnitude (Debye) : 1.79568 O 2.530333 1.407127 -2.899124 H 1.571729 1.597076 -2.878330 C 2.852953 0.793559 -1.647437 H 2.277532 -0.166844 -1.643254 H 3.937001 0.705705 -1.542501 H 2.494086 1.306781 -0.783309 Methanol-30water-NPT-pos-1_09012 FINAL SINGLE POINT ENERGY -115.606687369999 Magnitude (Debye) : 1.81546 O 2.542606 1.406325 -2.898815 H 1.587787 1.586367 -2.872869 C 2.856389 0.794578 -1.638099 H 2.274519 -0.155587 -1.638246 H 3.942391 0.711570 -1.568861 H 2.496566 1.336903 -0.797741 Methanol-30water-NPT-pos-1_09013 FINAL SINGLE POINT ENERGY -115.607480404357 Magnitude (Debye) : 1.82626 O 2.554902 1.405778 -2.898180 H 1.604621 1.573790 -2.868558 C 2.859344 0.794732 -1.629734 H 2.280142 -0.144055 -1.630428 H 3.944017 0.712743 -1.595696 H 2.496784 1.376446 -0.805672 Methanol-30water-NPT-pos-1_09014 FINAL SINGLE POINT ENERGY -115.607761818544 Magnitude (Debye) : 1.82949 O 2.567279 1.405425 -2.897205 H 1.619390 1.560060 -2.866144 C 2.861888 0.794498 -1.622400 H 2.292553 -0.134211 -1.619281 H 3.942718 0.709022 -1.620655 H 2.496673 1.422373 -0.808998 Methanol-30water-NPT-pos-1_09015 FINAL SINGLE POINT ENERGY -115.607101072741 Magnitude (Debye) : 1.82772 O 2.579735 1.405200 -2.895872 H 1.629949 1.545684 -2.866310 C 2.864051 0.794544 -1.615953 H 2.308937 -0.128552 -1.604438 H 3.939915 0.700549 -1.641515 H 2.498914 1.469718 -0.811525 Methanol-30water-NPT-pos-1_09016 FINAL SINGLE POINT ENERGY -115.605981370850 Magnitude (Debye) : 1.82351 O 2.592141 1.405032 -2.894153 H 1.635972 1.530794 -2.869650 C 2.865868 0.795528 -1.610206 H 2.326227 -0.129233 -1.585727 H 3.937202 0.687756 -1.656392 H 2.505883 1.513166 -0.816807 Methanol-30water-NPT-pos-1_09017 FINAL SINGLE POINT ENERGY -115.605212427637 Magnitude (Debye) : 1.81829 O 2.604242 1.404852 -2.892010 H 1.639123 1.515205 -2.876601 C 2.867386 0.797889 -1.605032 H 2.342039 -0.136875 -1.563219 H 3.935840 0.671300 -1.663875 H 2.518989 1.548390 -0.826867 Methanol-30water-NPT-pos-1_09018 FINAL SINGLE POINT ENERGY -115.605172656647 Magnitude (Debye) : 1.81195 O 2.615738 1.404589 -2.889425 H 1.642165 1.498617 -2.887357 C 2.868668 0.801716 -1.600387 H 2.355290 -0.149748 -1.537312 H 3.936365 0.652026 -1.663111 H 2.538492 1.572802 -0.841828 Methanol-30water-NPT-pos-1_09019 FINAL SINGLE POINT ENERGY -115.605599181510 Magnitude (Debye) : 1.80355 O 2.626377 1.404172 -2.886411 H 1.647673 1.480821 -2.901834 C 2.869832 0.806746 -1.596310 H 2.366067 -0.164081 -1.508798 H 3.938456 0.630950 -1.653851 H 2.563558 1.585941 -0.859941 Methanol-30water-NPT-pos-1_09020 FINAL SINGLE POINT ENERGY -115.605942736869 Magnitude (Debye) : 1.79228 O 2.636025 1.403537 -2.883016 H 1.657049 1.461783 -2.919707 C 2.871070 0.812445 -1.592910 H 2.374965 -0.175339 -1.478834 H 3.941125 0.609215 -1.636468 H 2.592410 1.589655 -0.877753 Methanol-30water-NPT-pos-1_09021 FINAL SINGLE POINT ENERGY -115.605930784587 Magnitude (Debye) : 1.77795 O 2.644679 1.402625 -2.879309 H 1.670118 1.441605 -2.940512 C 2.872650 0.818140 -1.590342 H 2.382411 -0.179607 -1.448785 H 3.943138 0.588003 -1.611959 H 2.622617 1.587935 -0.890509 Methanol-30water-NPT-pos-1_09022 FINAL SINGLE POINT ENERGY -115.605934320513 Magnitude (Debye) : 1.76085 O 2.652453 1.401392 -2.875355 H 1.685293 1.420421 -2.963774 C 2.874851 0.823177 -1.588739 H 2.388284 -0.174499 -1.420032 H 3.943485 0.568418 -1.581886 H 2.651646 1.585884 -0.893234 Methanol-30water-NPT-pos-1_09023 FINAL SINGLE POINT ENERGY -115.606575387865 Magnitude (Debye) : 1.74167 O 2.659522 1.399814 -2.871200 H 1.700265 1.398270 -2.989101 C 2.877877 0.827142 -1.588076 H 2.391795 -0.159532 -1.393765 H 3.941725 0.551358 -1.548237 H 2.677630 1.587521 -0.882724 Methanol-30water-NPT-pos-1_09024 FINAL SINGLE POINT ENERGY -115.607566552574 Magnitude (Debye) : 1.72158 O 2.666048 1.397889 -2.866866 H 1.713079 1.375030 -3.016145 C 2.881799 0.830050 -1.588045 H 2.391522 -0.136139 -1.370820 H 3.938119 0.537417 -1.513221 H 2.699874 1.593584 -0.859503 Methanol-30water-NPT-pos-1_09025 FINAL SINGLE POINT ENERGY -115.607879682501 Magnitude (Debye) : 1.70243 O 2.672111 1.395639 -2.862363 H 1.723151 1.350454 -3.044411 C 2.886574 0.832328 -1.588073 H 2.385583 -0.107359 -1.351569 H 3.933516 0.526817 -1.479038 H 2.718633 1.601469 -0.827915 Methanol-30water-NPT-pos-1_09026 FINAL SINGLE POINT ENERGY -115.607115831249 Magnitude (Debye) : 1.68584 O 2.677689 1.393096 -2.857703 H 1.731600 1.324314 -3.073052 C 2.892086 0.834586 -1.587497 H 2.372015 -0.077106 -1.335946 H 3.929072 0.519378 -1.447682 H 2.734466 1.607309 -0.794154 Methanol-30water-NPT-pos-1_09027 FINAL SINGLE POINT ENERGY -115.605929260451 Magnitude (Debye) : 1.67197 O 2.682691 1.390306 -2.852923 H 1.740662 1.296532 -3.100847 C 2.898179 0.837348 -1.585735 H 2.349462 -0.048937 -1.323680 H 3.925910 0.514516 -1.420806 H 2.747817 1.608066 -0.764055 Methanol-30water-NPT-pos-1_09028 FINAL SINGLE POINT ENERGY -115.605218763218 Magnitude (Debye) : 1.65923 O 2.687038 1.387322 -2.848085 H 1.752618 1.267209 -3.126412 C 2.904635 0.840865 -1.582363 H 2.318028 -0.024722 -1.314691 H 3.924821 0.511307 -1.399662 H 2.758912 1.602473 -0.741815 Methanol-30water-NPT-pos-1_09029 FINAL SINGLE POINT ENERGY -115.605234850348 Magnitude (Debye) : 1.64596 O 2.690713 1.384213 -2.843258 H 1.768867 1.236515 -3.148556 C 2.911154 0.845061 -1.577133 H 2.279806 -0.004100 -1.309321 H 3.926074 0.508601 -1.385086 H 2.767814 1.591136 -0.729537 Methanol-30water-NPT-pos-1_09030 FINAL SINGLE POINT ENERGY -115.605538217110 Magnitude (Debye) : 1.63262 O 2.693790 1.381060 -2.838493 H 1.789440 1.204523 -3.166613 C 2.917372 0.849599 -1.569991 H 2.238586 0.014840 -1.308171 H 3.929389 0.505187 -1.377498 H 2.774484 1.576350 -0.727117 Methanol-30water-NPT-pos-1_09031 FINAL SINGLE POINT ENERGY -115.605528366342 Magnitude (Debye) : 1.62250 O 2.696425 1.377961 -2.833805 H 1.812980 1.171065 -3.180635 C 2.922931 0.853991 -1.561103 H 2.198872 0.034260 -1.311664 H 3.934011 0.499973 -1.376895 H 2.778822 1.561836 -0.732275 Methanol-30water-NPT-pos-1_09032 FINAL SINGLE POINT ENERGY -115.605041539120 Magnitude (Debye) : 1.62025 O 2.698816 1.375025 -2.829168 H 1.837195 1.135717 -3.191329 C 2.927543 0.857710 -1.550859 H 2.164779 0.055567 -1.319671 H 3.938859 0.492170 -1.382814 H 2.780716 1.552296 -0.740865 Methanol-30water-NPT-pos-1_09033 FINAL SINGLE POINT ENERGY -115.604576303844 Magnitude (Debye) : 1.62970 O 2.701139 1.372363 -2.824536 H 1.859788 1.097935 -3.199715 C 2.931036 0.860294 -1.539800 H 2.139242 0.079006 -1.331357 H 3.942684 0.481415 -1.394307 H 2.780183 1.552422 -0.747945 Methanol-30water-NPT-pos-1_09034 FINAL SINGLE POINT ENERGY -115.604765607210 Magnitude (Debye) : 1.65207 O 2.703484 1.370068 -2.819880 H 1.879574 1.057410 -3.206567 C 2.933342 0.861488 -1.528443 H 2.123586 0.103657 -1.345210 H 3.944265 0.467827 -1.409928 H 2.777652 1.565182 -0.749819 Methanol-30water-NPT-pos-1_09035 FINAL SINGLE POINT ENERGY -115.605324007728 Magnitude (Debye) : 1.68519 O 2.705814 1.368184 -2.815212 H 1.897122 1.014480 -3.211958 C 2.934472 0.861385 -1.517106 H 2.117331 0.127590 -1.359178 H 3.942624 0.451942 -1.427813 H 2.774241 1.590093 -0.746025 Methanol-30water-NPT-pos-1_09036 FINAL SINGLE POINT ENERGY -115.605214133195 Magnitude (Debye) : 1.72398 O 2.707990 1.366694 -2.810593 H 1.914407 0.970283 -3.215263 C 2.934507 0.860436 -1.505876 H 2.118218 0.148082 -1.370898 H 3.937267 0.434561 -1.445839 H 2.771675 1.623044 -0.739396 Methanol-30water-NPT-pos-1_09037 FINAL SINGLE POINT ENERGY -115.604083620751 Magnitude (Debye) : 1.76216 O 2.709841 1.365535 -2.806104 H 1.933760 0.926474 -3.215614 C 2.933604 0.859305 -1.494740 H 2.122615 0.162033 -1.378018 H 3.928344 0.416541 -1.461857 H 2.771786 1.657972 -0.734138 Methanol-30water-NPT-pos-1_09038 FINAL SINGLE POINT ENERGY -115.602797357010 Magnitude (Debye) : 1.79431 O 2.711234 1.364621 -2.801811 H 1.956835 0.884734 -3.212468 C 2.931960 0.858645 -1.483707 H 2.126548 0.166787 -1.378563 H 3.916643 0.398639 -1.473923 H 2.775972 1.688945 -0.733788 Methanol-30water-NPT-pos-1_09039 FINAL SINGLE POINT ENERGY -115.602479909017 Magnitude (Debye) : 1.81742 O 2.712106 1.363868 -2.797728 H 1.984057 0.846305 -3.206016 C 2.929725 0.858899 -1.472864 H 2.127251 0.161301 -1.371267 H 3.903410 0.381427 -1.480485 H 2.784920 1.711547 -0.740167 Methanol-30water-NPT-pos-1_09040 FINAL SINGLE POINT ENERGY -115.603317218939 Magnitude (Debye) : 1.83136 O 2.712459 1.363212 -2.793801 H 2.014582 0.811642 -3.197305 C 2.926914 0.860175 -1.462369 H 2.124364 0.147004 -1.355732 H 3.890043 0.365318 -1.480494 H 2.798568 1.723544 -0.753130 Methanol-30water-NPT-pos-1_09041 FINAL SINGLE POINT ENERGY -115.604499395200 Magnitude (Debye) : 1.83867 O 2.712350 1.362614 -2.789910 H 2.046634 0.780298 -3.188086 C 2.923431 0.862219 -1.452441 H 2.119778 0.127594 -1.332415 H 3.877742 0.350643 -1.473457 H 2.816186 1.725223 -0.770600 Methanol-30water-NPT-pos-1_09042 FINAL SINGLE POINT ENERGY -115.605068100358 Magnitude (Debye) : 1.84322 O 2.711851 1.362049 -2.785898 H 2.078144 0.751205 -3.180422 C 2.919173 0.864493 -1.443353 H 2.116330 0.107842 -1.302469 H 3.867255 0.337764 -1.459436 H 2.836543 1.719556 -0.788732 Methanol-30water-NPT-pos-1_09043 FINAL SINGLE POINT ENERGY -115.604907602794 Magnitude (Debye) : 1.84823 O 2.711010 1.361478 -2.781616 H 2.107572 0.723307 -3.176106 C 2.914128 0.866293 -1.435412 H 2.116421 0.092245 -1.267518 H 3.858809 0.327120 -1.439021 H 2.858182 1.711828 -0.802438 Methanol-30water-NPT-pos-1_09044 FINAL SINGLE POINT ENERGY -115.604914742213 Magnitude (Debye) : 1.85477 O 2.709821 1.360808 -2.776960 H 2.134510 0.696327 -3.176128 C 2.908392 0.866957 -1.428868 H 2.121203 0.084118 -1.229405 H 3.852216 0.319202 -1.413278 H 2.879782 1.707983 -0.806776 Methanol-30water-NPT-pos-1_09045 FINAL SINGLE POINT ENERGY -115.605855288797 Magnitude (Debye) : 1.86191 O 2.708223 1.359879 -2.771886 H 2.159668 0.671161 -3.180469 C 2.902153 0.866145 -1.423749 H 2.130313 0.085141 -1.189922 H 3.847094 0.314461 -1.383654 H 2.900408 1.711585 -0.799202 Methanol-30water-NPT-pos-1_09046 FINAL SINGLE POINT ENERGY -115.607129875517 Magnitude (Debye) : 1.86763 O 2.706137 1.358494 -2.766395 H 2.184293 0.649523 -3.188324 C 2.895681 0.864042 -1.419769 H 2.141890 0.095208 -1.150564 H 3.843059 0.313213 -1.351867 H 2.919361 1.721525 -0.781153 Methanol-30water-NPT-pos-1_09047 FINAL SINGLE POINT ENERGY -115.607584566200 Magnitude (Debye) : 1.86893 O 2.703508 1.356478 -2.760507 H 2.209461 0.633155 -3.198591 C 2.889340 0.861267 -1.416407 H 2.152815 0.112507 -1.112332 H 3.839828 0.315547 -1.319776 H 2.935849 1.732973 -0.757272 Methanol-30water-NPT-pos-1_09048 FINAL SINGLE POINT ENERGY -115.607090560545 Magnitude (Debye) : 1.86163 O 2.700337 1.353731 -2.754236 H 2.235627 0.623037 -3.210361 C 2.883549 0.858591 -1.413118 H 2.159269 0.133972 -1.075655 H 3.837226 0.321249 -1.289246 H 2.948919 1.740440 -0.733117 Methanol-30water-NPT-pos-1_09049 FINAL SINGLE POINT ENERGY -115.606493839653 Magnitude (Debye) : 1.84146 O 2.696675 1.350249 -2.747573 H 2.262531 0.618946 -3.223229 C 2.878688 0.856662 -1.409467 H 2.157745 0.156250 -1.040625 H 3.835142 0.329745 -1.262011 H 2.957666 1.740138 -0.713298 Methanol-30water-NPT-pos-1_09050 FINAL SINGLE POINT ENERGY -115.606538997770 Magnitude (Debye) : 1.80602 O 2.692609 1.346130 -2.740476 H 2.289367 0.619439 -3.237382 C 2.874971 0.855833 -1.405154 H 2.146364 0.176973 -1.007572 H 3.833478 0.340072 -1.239536 H 2.961467 1.730880 -0.700637 Methanol-30water-NPT-pos-1_09051 FINAL SINGLE POINT ENERGY -115.607039571566 Magnitude (Debye) : 1.75664 O 2.688229 1.341537 -2.732891 H 2.315149 0.622290 -3.253399 C 2.872362 0.856090 -1.399990 H 2.125763 0.195545 -0.977654 H 3.832135 0.350912 -1.222896 H 2.960136 1.714163 -0.695903 Methanol-30water-NPT-pos-1_09052 FINAL SINGLE POINT ENERGY -115.607226772839 Magnitude (Debye) : 1.69881 O 2.683605 1.336648 -2.724786 H 2.339177 0.625327 -3.271733 C 2.870590 0.857090 -1.393908 H 2.098881 0.212821 -0.952878 H 3.831044 0.360712 -1.212692 H 2.953997 1.693965 -0.697753 Methanol-30water-NPT-pos-1_09053 FINAL SINGLE POINT ENERGY -115.606600689718 Magnitude (Debye) : 1.64104 O 2.678769 1.331604 -2.716205 H 2.361383 0.627303 -3.292044 C 2.869257 0.858282 -1.387004 H 2.069802 0.230062 -0.935487 H 3.830167 0.367892 -1.209000 H 2.943876 1.676223 -0.702919 Methanol-30water-NPT-pos-1_09054 FINAL SINGLE POINT ENERGY -115.605659010355 Magnitude (Debye) : 1.59226 O 2.673717 1.326478 -2.707287 H 2.382315 0.628259 -3.312832 C 2.867952 0.859060 -1.379522 H 2.042463 0.248035 -0.927180 H 3.829430 0.371131 -1.211375 H 2.930945 1.667481 -0.707097 Methanol-30water-NPT-pos-1_09055 FINAL SINGLE POINT ENERGY -115.605453400743 Magnitude (Debye) : 1.55881 O 2.668429 1.321304 -2.698244 H 2.402779 0.629091 -3.331700 C 2.866357 0.858988 -1.371734 H 2.019780 0.266643 -0.928593 H 3.828602 0.369641 -1.218895 H 2.916456 1.672368 -0.706911 Methanol-30water-NPT-pos-1_09056 FINAL SINGLE POINT ENERGY -115.606162537836 Magnitude (Debye) : 1.54255 O 2.662896 1.316119 -2.689305 H 2.423410 0.630710 -3.346110 C 2.864299 0.857999 -1.363776 H 2.003209 0.284924 -0.939100 H 3.827203 0.363336 -1.230253 H 2.901522 1.690967 -0.702023 Methanol-30water-NPT-pos-1_09057 FINAL SINGLE POINT ENERGY -115.606863299776 Magnitude (Debye) : 1.54057 O 2.657137 1.311011 -2.680667 H 2.444433 0.633326 -3.354215 C 2.861765 0.856419 -1.355618 H 1.992594 0.301193 -0.956853 H 3.824533 0.352793 -1.243895 H 2.887138 1.718466 -0.695306 Methanol-30water-NPT-pos-1_09058 FINAL SINGLE POINT ENERGY -115.606764530629 Magnitude (Debye) : 1.54674 O 2.651198 1.306127 -2.672457 H 2.465670 0.636136 -3.355424 C 2.858872 0.854787 -1.347198 H 1.986258 0.313253 -0.979033 H 3.819832 0.339037 -1.258189 H 2.874270 1.747526 -0.690885 Methanol-30water-NPT-pos-1_09059 FINAL SINGLE POINT ENERGY -115.606073972844 Magnitude (Debye) : 1.55472 O 2.645139 1.301667 -2.664729 H 2.486692 0.637404 -3.350522 C 2.855811 0.853616 -1.338542 H 1.981485 0.318763 -1.002324 H 3.812485 0.323267 -1.271575 H 2.863809 1.771165 -0.692032 Methanol-30water-NPT-pos-1_09060 FINAL SINGLE POINT ENERGY -115.605601663000 Magnitude (Debye) : 1.56096 O 2.639015 1.297845 -2.657473 H 2.507021 0.634857 -3.341315 C 2.852754 0.853229 -1.329784 H 1.975581 0.315882 -1.023602 H 3.802208 0.306608 -1.282696 H 2.856450 1.784522 -0.700142 Methanol-30water-NPT-pos-1_09061 FINAL SINGLE POINT ENERGY -115.605758207182 Magnitude (Debye) : 1.56627 O 2.632867 1.294842 -2.650672 H 2.526324 0.626445 -3.329795 C 2.849742 0.853665 -1.321136 H 1.967240 0.304050 -1.040583 H 3.789158 0.289972 -1.290478 H 2.852609 1.785657 -0.714504 Methanol-30water-NPT-pos-1_09062 FINAL SINGLE POINT ENERGY -115.606068849923 Magnitude (Debye) : 1.57485 O 2.626722 1.292740 -2.644358 H 2.544505 0.611247 -3.317109 C 2.846626 0.854617 -1.312875 H 1.957340 0.284465 -1.052093 H 3.773958 0.273986 -1.294186 H 2.852394 1.775886 -0.732349 Methanol-30water-NPT-pos-1_09063 FINAL SINGLE POINT ENERGY -115.605608884279 Magnitude (Debye) : 1.59148 O 2.620600 1.291485 -2.638640 H 2.561629 0.590056 -3.302990 C 2.843115 0.855455 -1.305355 H 1.948483 0.259846 -1.057858 H 3.757613 0.259011 -1.293458 H 2.855642 1.759810 -0.749057 Methanol-30water-NPT-pos-1_09064 FINAL SINGLE POINT ENERGY -115.604458960031 Magnitude (Debye) : 1.61862 O 2.614519 1.290896 -2.633668 H 2.577722 0.565179 -3.286099 C 2.838882 0.855348 -1.298982 H 1.943674 0.233631 -1.058106 H 3.741365 0.245205 -1.288325 H 2.862017 1.744419 -0.758909 Methanol-30water-NPT-pos-1_09065 FINAL SINGLE POINT ENERGY -115.604088164765 Magnitude (Debye) : 1.65534 O 2.608506 1.290730 -2.629569 H 2.592614 0.539595 -3.264994 C 2.833672 0.853548 -1.294097 H 1.945080 0.209109 -1.053260 H 3.726523 0.232635 -1.279196 H 2.871103 1.736254 -0.756926 Methanol-30water-NPT-pos-1_09066 FINAL SINGLE POINT ENERGY -115.605376295783 Magnitude (Debye) : 1.69894 O 2.602595 1.290737 -2.626379 H 2.605929 0.516008 -3.239030 C 2.827373 0.849768 -1.290777 H 1.953347 0.188781 -1.043783 H 3.714266 0.221415 -1.266814 H 2.882363 1.737238 -0.741421 Methanol-30water-NPT-pos-1_09067 FINAL SINGLE POINT ENERGY -115.607249419964 Magnitude (Debye) : 1.74629 O 2.596819 1.290722 -2.624024 H 2.617219 0.496158 -3.208811 C 2.820073 0.844326 -1.288757 H 1.967401 0.173980 -1.030109 H 3.705445 0.211835 -1.252208 H 2.894933 1.743046 -0.715054 Methanol-30water-NPT-pos-1_09068 FINAL SINGLE POINT ENERGY -115.608244613638 Magnitude (Debye) : 1.79342 O 2.591202 1.290560 -2.622330 H 2.626104 0.480497 -3.176201 C 2.812064 0.837912 -1.287556 H 1.984600 0.164709 -1.012606 H 3.700388 0.204412 -1.236634 H 2.907558 1.746083 -0.683179 Methanol-30water-NPT-pos-1_09069 FINAL SINGLE POINT ENERGY -115.608115691877 Magnitude (Debye) : 1.83539 O 2.585744 1.290201 -2.621050 H 2.632347 0.468220 -3.143957 C 2.803788 0.831240 -1.286676 H 2.001198 0.159733 -0.991564 H 3.698823 0.199809 -1.221499 H 2.918823 1.739628 -0.651341 Methanol-30water-NPT-pos-1_09070 FINAL SINGLE POINT ENERGY -115.607524349318 Magnitude (Debye) : 1.86780 O 2.580431 1.289644 -2.619916 H 2.635856 0.457712 -3.115125 C 2.795740 0.824842 -1.285720 H 2.013217 0.157067 -0.967303 H 3.699954 0.198633 -1.208261 H 2.927471 1.720081 -0.623714 Methanol-30water-NPT-pos-1_09071 FINAL SINGLE POINT ENERGY -115.607086519802 Magnitude (Debye) : 1.88836 O 2.575246 1.288891 -2.618694 H 2.636604 0.447404 -3.092328 C 2.788337 0.818980 -1.284438 H 2.017662 0.154851 -0.940450 H 3.702678 0.201167 -1.198290 H 2.932625 1.687467 -0.602499 Methanol-30water-NPT-pos-1_09072 FINAL SINGLE POINT ENERGY -115.606652839370 Magnitude (Debye) : 1.89722 O 2.570177 1.287903 -2.617221 H 2.634521 0.436707 -3.077154 C 2.781804 0.813587 -1.282724 H 2.013578 0.152231 -0.912339 H 3.705842 0.207147 -1.192726 H 2.933938 1.645266 -0.587681 Methanol-30water-NPT-pos-1_09073 FINAL SINGLE POINT ENERGY -115.605528136190 Magnitude (Debye) : 1.89630 O 2.565220 1.286573 -2.615416 H 2.629435 0.426448 -3.069960 C 2.776127 0.808285 -1.280622 H 2.002284 0.149612 -0.885163 H 3.708488 0.215663 -1.192369 H 2.931667 1.599898 -0.576968 Methanol-30water-NPT-pos-1_09074 FINAL SINGLE POINT ENERGY -115.603671265855 Magnitude (Debye) : 1.88865 O 2.560371 1.284760 -2.613259 H 2.621115 0.418506 -3.070103 C 2.771097 0.802508 -1.278317 H 1.986607 0.148116 -0.861656 H 3.710047 0.225219 -1.197591 H 2.926612 1.559513 -0.566258 Methanol-30water-NPT-pos-1_09075 FINAL SINGLE POINT ENERGY -115.602296181960 Magnitude (Debye) : 1.87770 O 2.555617 1.282339 -2.610761 H 2.609407 0.414934 -3.076415 C 2.766430 0.795739 -1.276046 H 1.969728 0.148770 -0.844463 H 3.710421 0.233981 -1.208281 H 2.919747 1.531483 -0.551396 Methanol-30water-NPT-pos-1_09076 FINAL SINGLE POINT ENERGY -115.602446986982 Magnitude (Debye) : 1.86631 O 2.550930 1.279263 -2.607940 H 2.594356 0.417124 -3.087629 C 2.761896 0.787790 -1.273913 H 1.954262 0.151972 -0.835535 H 3.709880 0.240146 -1.223813 H 2.911649 1.519238 -0.531016 Methanol-30water-NPT-pos-1_09077 FINAL SINGLE POINT ENERGY -115.603625754023 Magnitude (Debye) : 1.85558 O 2.546263 1.275575 -2.604799 H 2.576252 0.425347 -3.102654 C 2.757394 0.778902 -1.271773 H 1.941738 0.157296 -0.835767 H 3.708814 0.242313 -1.243075 H 2.902241 1.520900 -0.508096 Methanol-30water-NPT-pos-1_09078 FINAL SINGLE POINT ENERGY -115.604757107763 Magnitude (Debye) : 1.84434 O 2.541550 1.271408 -2.601325 H 2.555580 0.438702 -3.120668 C 2.752951 0.769586 -1.269360 H 1.932390 0.163505 -0.844872 H 3.707417 0.239701 -1.264567 H 2.891163 1.531045 -0.488394 Methanol-30water-NPT-pos-1_09079 FINAL SINGLE POINT ENERGY -115.605427757020 Magnitude (Debye) : 1.82979 O 2.536722 1.266953 -2.597500 H 2.532911 0.455431 -3.141078 C 2.748695 0.760392 -1.266494 H 1.925180 0.168648 -0.861456 H 3.705479 0.232189 -1.286560 H 2.878276 1.543573 -0.477570 Methanol-30water-NPT-pos-1_09080 FINAL SINGLE POINT ENERGY -115.605891432083 Magnitude (Debye) : 1.80908 O 2.531726 1.262428 -2.593335 H 2.508795 0.473518 -3.163318 C 2.744829 0.751751 -1.263200 H 1.918113 0.170345 -0.883326 H 3.702383 0.220202 -1.307261 H 2.863858 1.553611 -0.479311 Methanol-30water-NPT-pos-1_09081 FINAL SINGLE POINT ENERGY -115.606520130340 Magnitude (Debye) : 1.78102 O 2.526541 1.258026 -2.588894 H 2.483717 0.491343 -3.186531 C 2.741560 0.743900 -1.259708 H 1.909007 0.166356 -0.908013 H 3.697299 0.204526 -1.324968 H 2.848549 1.558314 -0.494679 Methanol-30water-NPT-pos-1_09082 FINAL SINGLE POINT ENERGY -115.607238566347 Magnitude (Debye) : 1.74722 O 2.521171 1.253887 -2.584308 H 2.458130 0.508094 -3.209313 C 2.738985 0.736814 -1.256391 H 1.896623 0.155382 -0.933401 H 3.689499 0.186085 -1.338206 H 2.833218 1.557168 -0.522037 Methanol-30water-NPT-pos-1_09083 FINAL SINGLE POINT ENERGY -115.607416670868 Magnitude (Debye) : 1.71191 O 2.515630 1.250090 -2.579758 H 2.432514 0.523709 -3.229770 C 2.736990 0.730161 -1.253717 H 1.881583 0.137702 -0.958098 H 3.678654 0.165763 -1.345856 H 2.818836 1.552121 -0.557173 Methanol-30water-NPT-pos-1_09084 FINAL SINGLE POINT ENERGY -115.606579751740 Magnitude (Debye) : 1.68038 O 2.509941 1.246674 -2.575445 H 2.407385 0.538429 -3.245926 C 2.735252 0.723344 -1.252205 H 1.866307 0.115177 -0.981334 H 3.665034 0.144273 -1.347274 H 2.806341 1.547338 -0.593854 Methanol-30water-NPT-pos-1_09085 FINAL SINGLE POINT ENERGY -115.605391837726 Magnitude (Debye) : 1.65682 O 2.504132 1.243667 -2.571551 H 2.383237 0.552289 -3.256300 C 2.733338 0.715669 -1.252337 H 1.853979 0.090579 -1.002563 H 3.649572 0.122119 -1.342349 H 2.796454 1.547823 -0.625336 Methanol-30water-NPT-pos-1_09086 FINAL SINGLE POINT ENERGY -115.605022769285 Magnitude (Debye) : 1.64312 O 2.498240 1.241101 -2.568204 H 2.360449 0.564793 -3.260342 C 2.730836 0.706657 -1.254386 H 1.847273 0.066720 -1.021160 H 3.633735 0.099629 -1.331495 H 2.789474 1.556497 -0.646889 Methanol-30water-NPT-pos-1_09087 FINAL SINGLE POINT ENERGY -115.605541867155 Magnitude (Debye) : 1.63969 O 2.492305 1.239017 -2.565445 H 2.339184 0.574864 -3.258585 C 2.727450 0.696304 -1.258274 H 1.847483 0.045763 -1.036349 H 3.619213 0.077103 -1.315575 H 2.785197 1.571521 -0.657674 Methanol-30water-NPT-pos-1_09088 FINAL SINGLE POINT ENERGY -115.606075450528 Magnitude (Debye) : 1.64614 O 2.486368 1.237453 -2.563238 H 2.319356 0.581049 -3.252472 C 2.723057 0.685047 -1.263638 H 1.854176 0.028828 -1.047289 H 3.607484 0.055011 -1.295785 H 2.783065 1.586817 -0.660141 Methanol-30water-NPT-pos-1_09089 FINAL SINGLE POINT ENERGY -115.606215111897 Magnitude (Debye) : 1.66060 O 2.480483 1.236428 -2.561515 H 2.300693 0.581951 -3.243854 C 2.717741 0.673499 -1.270014 H 1.865244 0.015836 -1.053201 H 3.599380 0.034194 -1.273575 H 2.782396 1.595233 -0.657829 Methanol-30water-NPT-pos-1_09090 FINAL SINGLE POINT ENERGY -115.606288415257 Magnitude (Debye) : 1.67935 O 2.474710 1.235918 -2.560224 H 2.282920 0.576825 -3.234266 C 2.711781 0.662208 -1.276984 H 1.877315 0.005619 -1.053484 H 3.594876 0.015899 -1.250596 H 2.782543 1.591332 -0.653664 Methanol-30water-NPT-pos-1_09091 FINAL SINGLE POINT ENERGY -115.606720529493 Magnitude (Debye) : 1.69780 O 2.469090 1.235821 -2.559369 H 2.265961 0.566073 -3.224321 C 2.705572 0.651535 -1.284219 H 1.886568 -0.003626 -1.047852 H 3.593190 0.001566 -1.228654 H 2.782963 1.572593 -0.649282 Methanol-30water-NPT-pos-1_09092 FINAL SINGLE POINT ENERGY -115.607575766568 Magnitude (Debye) : 1.71220 O 2.463638 1.235958 -2.558999 H 2.250041 0.551297 -3.213665 C 2.699490 0.641590 -1.291487 H 1.889949 -0.013507 -1.036545 H 3.593134 -0.007572 -1.209629 H 2.783255 1.539643 -0.644866 Methanol-30water-NPT-pos-1_09093 FINAL SINGLE POINT ENERGY -115.608375463063 Magnitude (Debye) : 1.72112 O 2.458334 1.236102 -2.559170 H 2.235596 0.534823 -3.201492 C 2.693753 0.632208 -1.298641 H 1.886329 -0.024575 -1.020602 H 3.593533 -0.010907 -1.195358 H 2.783189 1.496095 -0.639132 Methanol-30water-NPT-pos-1_09094 FINAL SINGLE POINT ENERGY -115.608514707692 Magnitude (Debye) : 1.72589 O 2.453147 1.236035 -2.559909 H 2.223093 0.518996 -3.187265 C 2.688366 0.622980 -1.305607 H 1.876867 -0.036029 -1.001970 H 3.593586 -0.008723 -1.187488 H 2.782713 1.447953 -0.629509 Methanol-30water-NPT-pos-1_09095 FINAL SINGLE POINT ENERGY -115.608024617856 Magnitude (Debye) : 1.73016 O 2.448042 1.235588 -2.561176 H 2.212822 0.505546 -3.171209 C 2.683160 0.613413 -1.312353 H 1.864298 -0.046237 -0.983274 H 3.593087 -0.002235 -1.187324 H 2.781882 1.402109 -0.612939 Methanol-30water-NPT-pos-1_09096 FINAL SINGLE POINT ENERGY -115.607486417947 Magnitude (Debye) : 1.73858 O 2.442986 1.234672 -2.562848 H 2.204745 0.495221 -3.154452 C 2.677892 0.603181 -1.318782 H 1.851725 -0.053624 -0.967309 H 3.592458 0.006612 -1.195683 H 2.780643 1.363850 -0.587646 Methanol-30water-NPT-pos-1_09097 FINAL SINGLE POINT ENERGY -115.607092283375 Magnitude (Debye) : 1.75467 O 2.437943 1.233276 -2.564734 H 2.198464 0.487733 -3.138851 C 2.672351 0.592314 -1.324625 H 1.841614 -0.057358 -0.956502 H 3.592573 0.015550 -1.212789 H 2.778640 1.334785 -0.555016 Methanol-30water-NPT-pos-1_09098 FINAL SINGLE POINT ENERGY -115.606521183153 Magnitude (Debye) : 1.77870 O 2.432892 1.231465 -2.566610 H 2.193320 0.482048 -3.126593 C 2.666439 0.581166 -1.329459 H 1.835249 -0.057668 -0.952530 H 3.594352 0.022507 -1.238242 H 2.775301 1.313048 -0.519727 Methanol-30water-NPT-pos-1_09099 FINAL SINGLE POINT ENERGY -115.605711739446 Magnitude (Debye) : 1.80706 O 2.427818 1.229335 -2.568284 H 2.188628 0.477007 -3.119627 C 2.660224 0.570225 -1.332875 H 1.832522 -0.055895 -0.956105 H 3.598203 0.026061 -1.271069 H 2.770165 1.295319 -0.487856 Methanol-30water-NPT-pos-1_09100 FINAL SINGLE POINT ENERGY -115.604985349895 Magnitude (Debye) : 1.83374 O 2.422703 1.226966 -2.569624 H 2.183946 0.472072 -3.119068 C 2.653949 0.559935 -1.334652 H 1.831967 -0.054367 -0.966927 H 3.603547 0.025682 -1.309792 H 2.763130 1.278649 -0.464733 Methanol-30water-NPT-pos-1_09101 FINAL SINGLE POINT ENERGY -115.604674347613 Magnitude (Debye) : 1.85271 O 2.417506 1.224383 -2.570578 H 2.179241 0.467779 -3.124861 C 2.647995 0.550613 -1.334830 H 1.831094 -0.056060 -0.983840 H 3.608739 0.021671 -1.352487 H 2.754492 1.261278 -0.453723 Methanol-30water-NPT-pos-1_09102 FINAL SINGLE POINT ENERGY -115.604957365133 Magnitude (Debye) : 1.85997 O 2.412167 1.221563 -2.571159 H 2.174858 0.465581 -3.135914 C 2.642780 0.542401 -1.333701 H 1.827224 -0.063893 -1.005271 H 3.611491 0.014838 -1.396836 H 2.744847 1.242821 -0.455798 Methanol-30water-NPT-pos-1_09103 FINAL SINGLE POINT ENERGY -115.605714831736 Magnitude (Debye) : 1.85481 O 2.406622 1.218475 -2.571421 H 2.171314 0.467169 -3.150590 C 2.638604 0.535221 -1.331753 H 1.818784 -0.079696 -1.029821 H 3.609613 0.006098 -1.440271 H 2.734977 1.224275 -0.469424 Methanol-30water-NPT-pos-1_09104 FINAL SINGLE POINT ENERGY -115.606370521797 Magnitude (Debye) : 1.83969 O 2.400820 1.215126 -2.571432 H 2.169053 0.473745 -3.167270 C 2.635507 0.528729 -1.329618 H 1.806414 -0.103287 -1.056657 H 3.601698 -0.003852 -1.480199 H 2.725731 1.207981 -0.490633 Methanol-30water-NPT-pos-1_09105 FINAL SINGLE POINT ENERGY -115.606353459559 Magnitude (Debye) : 1.81922 O 2.394724 1.211577 -2.571237 H 2.168269 0.485548 -3.184773 C 2.633235 0.522350 -1.328003 H 1.792951 -0.132356 -1.085346 H 3.587558 -0.014708 -1.514274 H 2.717892 1.197299 -0.513551 Methanol-30water-NPT-pos-1_09106 FINAL SINGLE POINT ENERGY -115.605926296115 Magnitude (Debye) : 1.79843 O 2.388315 1.207950 -2.570835 H 2.168825 0.501749 -3.202583 C 2.631331 0.515440 -1.327587 H 1.782215 -0.163283 -1.115333 H 3.568390 -0.026614 -1.540655 H 2.711999 1.195511 -0.532038 Methanol-30water-NPT-pos-1_09107 FINAL SINGLE POINT ENERGY -115.605776013330 Magnitude (Debye) : 1.78104 O 2.381600 1.204410 -2.570196 H 2.170320 0.520684 -3.220829 C 2.629293 0.507563 -1.328813 H 1.777496 -0.192322 -1.145577 H 3.546693 -0.040110 -1.558198 H 2.708144 1.203819 -0.542373 Methanol-30water-NPT-pos-1_09108 FINAL SINGLE POINT ENERGY -115.605858581855 Magnitude (Debye) : 1.76870 O 2.374620 1.201134 -2.569281 H 2.172245 0.540377 -3.240010 C 2.626708 0.498687 -1.331750 H 1.780519 -0.216573 -1.174538 H 3.525896 -0.055965 -1.566526 H 2.705912 1.219784 -0.545145 Methanol-30water-NPT-pos-1_09109 FINAL SINGLE POINT ENERGY -115.605697905224 Magnitude (Debye) : 1.76090 O 2.367435 1.198267 -2.568075 H 2.174206 0.559213 -3.260447 C 2.623334 0.489165 -1.336156 H 1.790991 -0.234579 -1.200394 H 3.509599 -0.074833 -1.565926 H 2.704554 1.237979 -0.544344 Methanol-30water-NPT-pos-1_09110 FINAL SINGLE POINT ENERGY -115.605259106635 Magnitude (Debye) : 1.75500 O 2.360113 1.195878 -2.566614 H 2.176083 0.576433 -3.281719 C 2.619157 0.479513 -1.341697 H 1.806571 -0.246596 -1.221303 H 3.500502 -0.096714 -1.557089 H 2.703267 1.252297 -0.544741 Methanol-30water-NPT-pos-1_09111 FINAL SINGLE POINT ENERGY -115.604901551226 Magnitude (Debye) : 1.74666 O 2.352717 1.193955 -2.564989 H 2.178036 0.592159 -3.302505 C 2.614421 0.470215 -1.348114 H 1.823227 -0.254543 -1.235648 H 3.499451 -0.120479 -1.540854 H 2.701392 1.257946 -0.549856 Methanol-30water-NPT-pos-1_09112 FINAL SINGLE POINT ENERGY -115.605037281982 Magnitude (Debye) : 1.73159 O 2.345311 1.192435 -2.563331 H 2.180356 0.606982 -3.320967 C 2.609589 0.461589 -1.355268 H 1.836125 -0.261442 -1.242246 H 3.505178 -0.143840 -1.518177 H 2.698499 1.252376 -0.561162 Methanol-30water-NPT-pos-1_09113 FINAL SINGLE POINT ENERGY -115.605894069075 Magnitude (Debye) : 1.70765 O 2.337969 1.191243 -2.561775 H 2.183286 0.621399 -3.335456 C 2.605170 0.453717 -1.363115 H 1.841177 -0.270158 -1.240566 H 3.514895 -0.163910 -1.490311 H 2.694407 1.235551 -0.577957 Methanol-30water-NPT-pos-1_09114 FINAL SINGLE POINT ENERGY -115.607144687712 Magnitude (Debye) : 1.67584 O 2.330757 1.190316 -2.560406 H 2.186883 0.635416 -3.345172 C 2.601498 0.446365 -1.371661 H 1.836760 -0.281812 -1.230938 H 3.525295 -0.178045 -1.458974 H 2.689160 1.209947 -0.597429 Methanol-30water-NPT-pos-1_09115 FINAL SINGLE POINT ENERGY -115.607938437310 Magnitude (Debye) : 1.64018 O 2.323728 1.189616 -2.559236 H 2.191002 0.648410 -3.350487 C 2.598595 0.439000 -1.380922 H 1.824436 -0.295011 -1.214681 H 3.533480 -0.184528 -1.426366 H 2.682973 1.180228 -0.614965 Methanol-30water-NPT-pos-1_09116 FINAL SINGLE POINT ENERGY -115.607958463447 Magnitude (Debye) : 1.60688 O 2.316922 1.189133 -2.558211 H 2.195347 0.659275 -3.352856 C 2.596216 0.430960 -1.390872 H 1.808035 -0.306642 -1.194005 H 3.537603 -0.182915 -1.395002 H 2.676107 1.152176 -0.625183 Methanol-30water-NPT-pos-1_09117 FINAL SINGLE POINT ENERGY -115.607761613738 Magnitude (Debye) : 1.58301 O 2.310377 1.188872 -2.557252 H 2.199589 0.666814 -3.354272 C 2.593999 0.421767 -1.401338 H 1.791899 -0.313489 -1.171645 H 3.537250 -0.174083 -1.367442 H 2.668648 1.130518 -0.624110 Methanol-30water-NPT-pos-1_09118 FINAL SINGLE POINT ENERGY -115.607558277863 Magnitude (Debye) : 1.57418 O 2.304126 1.188833 -2.556305 H 2.203492 0.670244 -3.356385 C 2.591582 0.411386 -1.411872 H 1.779480 -0.313494 -1.150375 H 3.533523 -0.160035 -1.345962 H 2.660335 1.116714 -0.611575 Methanol-30water-NPT-pos-1_09119 FINAL SINGLE POINT ENERGY -115.606849164335 Magnitude (Debye) : 1.58164 O 2.298190 1.188980 -2.555369 H 2.206981 0.669609 -3.359722 C 2.588659 0.400256 -1.421789 H 1.772618 -0.306321 -1.132577 H 3.528807 -0.143513 -1.332250 H 2.650685 1.108722 -0.591596 Methanol-30water-NPT-pos-1_09120 FINAL SINGLE POINT ENERGY -115.605365430819 Magnitude (Debye) : 1.60099 O 2.292575 1.189232 -2.554507 H 2.210114 0.665813 -3.363510 C 2.585011 0.389093 -1.430363 H 1.771311 -0.293438 -1.119930 H 3.526131 -0.127432 -1.327246 H 2.639350 1.102883 -0.570268 Methanol-30water-NPT-pos-1_09121 FINAL SINGLE POINT ENERGY -115.603607505841 Magnitude (Debye) : 1.62410 O 2.287278 1.189486 -2.553820 H 2.212987 0.660276 -3.366210 C 2.580576 0.378653 -1.437050 H 1.773757 -0.277948 -1.113201 H 3.528093 -0.114188 -1.331182 H 2.626390 1.095908 -0.553252 Methanol-30water-NPT-pos-1_09122 FINAL SINGLE POINT ENERGY -115.602385612838 Magnitude (Debye) : 1.64284 O 2.282300 1.189644 -2.553402 H 2.215638 0.654395 -3.366377 C 2.575521 0.369589 -1.441571 H 1.776686 -0.264163 -1.112228 H 3.535661 -0.105081 -1.343777 H 2.612313 1.085786 -0.544395 Methanol-30water-NPT-pos-1_09123 FINAL SINGLE POINT ENERGY -115.602291336133 Magnitude (Debye) : 1.65256 O 2.277633 1.189639 -2.553295 H 2.217995 0.649106 -3.363352 C 2.570225 0.362355 -1.443901 H 1.776251 -0.256757 -1.116213 H 3.547498 -0.100158 -1.364395 H 2.597948 1.071933 -0.545330 Methanol-30water-NPT-pos-1_09124 FINAL SINGLE POINT ENERGY -115.603494581171 Magnitude (Debye) : 1.65364 O 2.273258 1.189441 -2.553460 H 2.219884 0.644669 -3.357560 C 2.565125 0.357139 -1.444203 H 1.769613 -0.259391 -1.124401 H 3.560342 -0.098574 -1.392040 H 2.584264 1.055089 -0.555442 Methanol-30water-NPT-pos-1_09125 FINAL SINGLE POINT ENERGY -115.605439321642 Magnitude (Debye) : 1.65068 O 2.269143 1.189059 -2.553796 H 2.221094 0.640686 -3.350399 C 2.560498 0.353802 -1.442787 H 1.756632 -0.273296 -1.136790 H 3.570168 -0.099186 -1.425283 H 2.572184 1.037220 -0.571910 Methanol-30water-NPT-pos-1_09126 FINAL SINGLE POINT ENERGY -115.607113263212 Magnitude (Debye) : 1.65013 O 2.265251 1.188537 -2.554173 H 2.221443 0.636362 -3.343766 C 2.556351 0.351890 -1.440098 H 1.740302 -0.296771 -1.154203 H 3.573453 -0.101023 -1.462266 H 2.562431 1.021361 -0.589902 Methanol-30water-NPT-pos-1_09127 FINAL SINGLE POINT ENERGY -115.608035849201 Magnitude (Debye) : 1.65762 O 2.261548 1.187929 -2.554488 H 2.220832 0.630934 -3.339285 C 2.552468 0.350763 -1.436712 H 1.725442 -0.325991 -1.177571 H 3.568041 -0.103516 -1.500840 H 2.555422 1.011037 -0.603421 Methanol-30water-NPT-pos-1_09128 FINAL SINGLE POINT ENERGY -115.608696681180 Magnitude (Debye) : 1.67600 O 2.257999 1.187277 -2.554698 H 2.219271 0.624126 -3.337583 C 2.548535 0.349815 -1.433225 H 1.716745 -0.356404 -1.207112 H 3.553572 -0.106561 -1.538780 H 2.551248 1.008894 -0.607285 Methanol-30water-NPT-pos-1_09129 FINAL SINGLE POINT ENERGY -115.609445391309 Magnitude (Debye) : 1.70463 O 2.254559 1.186595 -2.554830 H 2.216872 0.616344 -3.338009 C 2.544236 0.348712 -1.430048 H 1.717351 -0.383944 -1.241968 H 3.531585 -0.110504 -1.574026 H 2.549734 1.014925 -0.599655 Methanol-30water-NPT-pos-1_09130 FINAL SINGLE POINT ENERGY -115.609694286113 Magnitude (Debye) : 1.73985 O 2.251187 1.185887 -2.554964 H 2.213818 0.608478 -3.339006 C 2.539316 0.347496 -1.427297 H 1.728168 -0.405819 -1.280294 H 3.505322 -0.116066 -1.604901 H 2.550535 1.025852 -0.583031 Methanol-30water-NPT-pos-1_09131 FINAL SINGLE POINT ENERGY -115.608781690080 Magnitude (Debye) : 1.77600 O 2.247845 1.185167 -2.555193 H 2.210304 0.601466 -3.338861 C 2.533646 0.346499 -1.424878 H 1.747684 -0.420995 -1.319597 H 3.479094 -0.124125 -1.630239 H 2.553163 1.036506 -0.562670 Methanol-30water-NPT-pos-1_09132 FINAL SINGLE POINT ENERGY -115.606864286033 Magnitude (Debye) : 1.80697 O 2.244502 1.184480 -2.555579 H 2.206475 0.595884 -3.336396 C 2.527284 0.346158 -1.422651 H 1.772136 -0.430426 -1.357146 H 3.457136 -0.135281 -1.649323 H 2.557007 1.041910 -0.544065 Methanol-30water-NPT-pos-1_09133 FINAL SINGLE POINT ENERGY -115.604758069544 Magnitude (Debye) : 1.82802 O 2.241131 1.183898 -2.556119 H 2.202400 0.591713 -3.331353 C 2.520515 0.346847 -1.420553 H 1.796155 -0.436848 -1.390411 H 3.442284 -0.149311 -1.661637 H 2.561365 1.038663 -0.531231 Methanol-30water-NPT-pos-1_09134 FINAL SINGLE POINT ENERGY -115.603354568003 Magnitude (Debye) : 1.83730 O 2.237713 1.183518 -2.556747 H 2.198073 0.588325 -3.324426 C 2.513792 0.348750 -1.418645 H 1.814151 -0.443751 -1.417435 H 3.435177 -0.164863 -1.666659 H 2.565513 1.025477 -0.525996 Methanol-30water-NPT-pos-1_09135 FINAL SINGLE POINT ENERGY -115.603024782663 Magnitude (Debye) : 1.83618 O 2.234248 1.183441 -2.557357 H 2.193438 0.584700 -3.316966 C 2.507579 0.351727 -1.417129 H 1.822245 -0.453523 -1.436994 H 3.434430 -0.179686 -1.663900 H 2.568796 1.003288 -0.527758 Methanol-30water-NPT-pos-1_09136 FINAL SINGLE POINT ENERGY -115.603256317984 Magnitude (Debye) : 1.82819 O 2.230760 1.183751 -2.557846 H 2.188429 0.579836 -3.310404 C 2.502161 0.355251 -1.416349 H 1.819680 -0.465841 -1.448492 H 3.437540 -0.191287 -1.653178 H 2.570700 0.975169 -0.533443 Methanol-30water-NPT-pos-1_09137 FINAL SINGLE POINT ENERGY -115.603400551030 Magnitude (Debye) : 1.81776 O 2.227290 1.184486 -2.558155 H 2.183002 0.573211 -3.305602 C 2.497585 0.358513 -1.416754 H 1.808599 -0.477731 -1.451787 H 3.441875 -0.197618 -1.634911 H 2.570888 0.945846 -0.537912 Methanol-30water-NPT-pos-1_09138 FINAL SINGLE POINT ENERGY -115.603703050752 Magnitude (Debye) : 1.80952 O 2.223879 1.185612 -2.558285 H 2.177167 0.565095 -3.302466 C 2.493727 0.360687 -1.418746 H 1.792573 -0.485205 -1.447166 H 3.445410 -0.197527 -1.610239 H 2.569116 0.920414 -0.535513 Methanol-30water-NPT-pos-1_09139 FINAL SINGLE POINT ENERGY -115.604812813706 Magnitude (Debye) : 1.80769 O 2.220568 1.187039 -2.558289 H 2.170992 0.556499 -3.300082 C 2.490395 0.361249 -1.422434 H 1.775109 -0.485010 -1.435392 H 3.447145 -0.190928 -1.580956 H 2.565024 0.902355 -0.523003 Methanol-30water-NPT-pos-1_09140 FINAL SINGLE POINT ENERGY -115.606338948942 Magnitude (Debye) : 1.81458 O 2.217397 1.188643 -2.558250 H 2.164565 0.548783 -3.297262 C 2.487413 0.360150 -1.427454 H 1.758753 -0.475636 -1.417686 H 3.447241 -0.178751 -1.549286 H 2.557972 0.892204 -0.501940 Methanol-30water-NPT-pos-1_09141 FINAL SINGLE POINT ENERGY -115.607224099174 Magnitude (Debye) : 1.82846 O 2.214401 1.190305 -2.558233 H 2.157936 0.543180 -3.293155 C 2.484639 0.357771 -1.433042 H 1.744712 -0.457611 -1.395600 H 3.446864 -0.162710 -1.517565 H 2.547229 0.888189 -0.478033 Methanol-30water-NPT-pos-1_09142 FINAL SINGLE POINT ENERGY -115.607036816858 Magnitude (Debye) : 1.84338 O 2.211608 1.191930 -2.558257 H 2.151073 0.540419 -3.287649 C 2.481970 0.354727 -1.438325 H 1.732792 -0.433363 -1.370844 H 3.447711 -0.144917 -1.487923 H 2.532352 0.887964 -0.458154 Methanol-30water-NPT-pos-1_09143 FINAL SINGLE POINT ENERGY -115.606221801846 Magnitude (Debye) : 1.85185 O 2.209039 1.193453 -2.558284 H 2.143843 0.540570 -3.281481 C 2.479362 0.351686 -1.442569 H 1.721632 -0.406720 -1.345100 H 3.451269 -0.127378 -1.462048 H 2.513439 0.889855 -0.447771 Methanol-30water-NPT-pos-1_09144 FINAL SINGLE POINT ENERGY -115.605530609420 Magnitude (Debye) : 1.84852 O 2.206713 1.194847 -2.558242 H 2.136028 0.543103 -3.276059 C 2.476847 0.349229 -1.445294 H 1.709369 -0.381991 -1.319912 H 3.458045 -0.111558 -1.441106 H 2.491153 0.893264 -0.449823 Methanol-30water-NPT-pos-1_09145 FINAL SINGLE POINT ENERGY -115.605426092200 Magnitude (Debye) : 1.83257 O 2.204649 1.196104 -2.558054 H 2.127361 0.547171 -3.273025 C 2.474501 0.347737 -1.446296 H 1.694720 -0.362751 -1.296718 H 3.467187 -0.098186 -1.425772 H 2.466595 0.898635 -0.464514 Methanol-30water-NPT-pos-1_09146 FINAL SINGLE POINT ENERGY -115.605786617727 Magnitude (Debye) : 1.80781 O 2.202868 1.197212 -2.557679 H 2.117607 0.552040 -3.273665 C 2.472362 0.347326 -1.445617 H 1.677992 -0.350847 -1.276997 H 3.476725 -0.087363 -1.416305 H 2.441101 0.907316 -0.489448 Methanol-30water-NPT-pos-1_09147 FINAL SINGLE POINT ENERGY -115.606150984188 Magnitude (Debye) : 1.78077 O 2.201376 1.198129 -2.557139 H 2.106645 0.557489 -3.278381 C 2.470371 0.347871 -1.443506 H 1.661290 -0.346202 -1.262288 H 3.484263 -0.078830 -1.412570 H 2.416004 0.921345 -0.520017 Methanol-30water-NPT-pos-1_09148 FINAL SINGLE POINT ENERGY -115.606360226747 Magnitude (Debye) : 1.75814 O 2.200166 1.198773 -2.556527 H 2.094539 0.563947 -3.286519 C 2.468384 0.349105 -1.440358 H 1.647747 -0.347408 -1.253967 H 3.487752 -0.072217 -1.414047 H 2.392420 0.942977 -0.550360 Methanol-30water-NPT-pos-1_09149 FINAL SINGLE POINT ENERGY -115.606782769759 Magnitude (Debye) : 1.74437 O 2.199215 1.199046 -2.555992 H 2.081542 0.572251 -3.296646 C 2.466225 0.350778 -1.436584 H 1.640374 -0.352558 -1.252886 H 3.486054 -0.067199 -1.419857 H 2.371191 0.973670 -0.575202 Methanol-30water-NPT-pos-1_09150 FINAL SINGLE POINT ENERGY -115.607610489161 Magnitude (Debye) : 1.74026 O 2.198488 1.198865 -2.555695 H 2.068039 0.583185 -3.307126 C 2.463721 0.352824 -1.432456 H 1.641128 -0.359885 -1.259112 H 3.479229 -0.063571 -1.428840 H 2.353036 1.012725 -0.591972 Methanol-30water-NPT-pos-1_09151 FINAL SINGLE POINT ENERGY -115.608326182473 Magnitude (Debye) : 1.74288 O 2.197942 1.198196 -2.555763 H 2.054455 0.597043 -3.316668 C 2.460712 0.355448 -1.428041 H 1.650395 -0.368186 -1.271864 H 3.468540 -0.061275 -1.439682 H 2.338747 1.056605 -0.601538 Methanol-30water-NPT-pos-1_09152 FINAL SINGLE POINT ENERGY -115.608315237558 Magnitude (Debye) : 1.74660 O 2.197522 1.197068 -2.556256 H 2.041136 0.613381 -3.324694 C 2.457087 0.359062 -1.423287 H 1.666850 -0.377067 -1.289642 H 3.456159 -0.060346 -1.451072 H 2.329126 1.099805 -0.606903 Methanol-30water-NPT-pos-1_09153 FINAL SINGLE POINT ENERGY -115.607555887203 Magnitude (Debye) : 1.74520 O 2.197177 1.195577 -2.557168 H 2.028283 0.631018 -3.331430 C 2.452838 0.364127 -1.418158 H 1.687722 -0.386977 -1.310500 H 3.444570 -0.060758 -1.461829 H 2.324718 1.136616 -0.611219 Methanol-30water-NPT-pos-1_09154 FINAL SINGLE POINT ENERGY -115.606563659558 Magnitude (Debye) : 1.73443 O 2.196870 1.193881 -2.558449 H 2.015939 0.648276 -3.337704 C 2.448099 0.370986 -1.412716 H 1.709536 -0.398851 -1.332392 H 3.435793 -0.062186 -1.470958 H 2.325594 1.162609 -0.616511 Methanol-30water-NPT-pos-1_09155 FINAL SINGLE POINT ENERGY -115.605871184925 Magnitude (Debye) : 1.71390 O 2.196579 1.192163 -2.560043 H 2.004059 0.663407 -3.344460 C 2.443115 0.379719 -1.407141 H 1.729241 -0.413295 -1.353479 H 3.430737 -0.063823 -1.477643 H 2.331272 1.175459 -0.623192 Methanol-30water-NPT-pos-1_09156 FINAL SINGLE POINT ENERGY -115.605427845145 Magnitude (Debye) : 1.68705 O 2.196280 1.190596 -2.561918 H 1.992634 0.675077 -3.352142 C 2.438170 0.390050 -1.401728 H 1.745209 -0.429672 -1.372268 H 3.429030 -0.064400 -1.481225 H 2.340752 1.175295 -0.629982 Methanol-30water-NPT-pos-1_09157 FINAL SINGLE POINT ENERGY -115.604710293563 Magnitude (Debye) : 1.65937 O 2.195948 1.189318 -2.564085 H 1.981821 0.682660 -3.360276 C 2.433524 0.401343 -1.396890 H 1.757460 -0.445775 -1.387584 H 3.429415 -0.062446 -1.481233 H 2.352625 1.164769 -0.633970 Methanol-30water-NPT-pos-1_09158 FINAL SINGLE POINT ENERGY -115.603563258149 Magnitude (Debye) : 1.63604 O 2.195547 1.188421 -2.566593 H 1.971967 0.686209 -3.367541 C 2.429388 0.412727 -1.393135 H 1.767033 -0.458469 -1.398500 H 3.430419 -0.056654 -1.477459 H 2.365267 1.148610 -0.631030 Methanol-30water-NPT-pos-1_09159 FINAL SINGLE POINT ENERGY -115.602768652306 Magnitude (Debye) : 1.62082 O 2.195042 1.187971 -2.569490 H 1.963503 0.686156 -3.372282 C 2.425929 0.423341 -1.390949 H 1.775060 -0.464823 -1.404335 H 3.430968 -0.046202 -1.470026 H 2.377112 1.132148 -0.617111 Methanol-30water-NPT-pos-1_09160 FINAL SINGLE POINT ENERGY -115.603182353252 Magnitude (Debye) : 1.61611 O 2.194401 1.188015 -2.572778 H 1.956754 0.682969 -3.373140 C 2.423260 0.432634 -1.390591 H 1.782103 -0.463094 -1.404724 H 3.430740 -0.030919 -1.459397 H 2.386910 1.118902 -0.590585 Methanol-30water-NPT-pos-1_09161 FINAL SINGLE POINT ENERGY -115.604404515013 Magnitude (Debye) : 1.62324 O 2.193597 1.188599 -2.576389 H 1.951773 0.676897 -3.369515 C 2.421442 0.440541 -1.391904 H 1.787872 -0.453228 -1.399671 H 3.430227 -0.011284 -1.446318 H 2.393786 1.108951 -0.554152 Methanol-30water-NPT-pos-1_09162 FINAL SINGLE POINT ENERGY -115.605312972384 Magnitude (Debye) : 1.64103 O 2.192616 1.189767 -2.580186 H 1.948282 0.667868 -3.361726 C 2.420510 0.447406 -1.394362 H 1.791290 -0.436912 -1.389563 H 3.430549 0.011691 -1.431722 H 2.397139 1.099829 -0.514220 Methanol-30water-NPT-pos-1_09163 FINAL SINGLE POINT ENERGY -115.605482761173 Magnitude (Debye) : 1.66495 O 2.191463 1.191566 -2.584008 H 1.945732 0.655561 -3.350846 C 2.420505 0.453744 -1.397292 H 1.790828 -0.417153 -1.375126 H 3.433052 0.036682 -1.416624 H 2.396583 1.088835 -0.478230 Methanol-30water-NPT-pos-1_09164 FINAL SINGLE POINT ENERGY -115.605417912586 Magnitude (Debye) : 1.68873 O 2.190155 1.194028 -2.587712 H 1.943482 0.639668 -3.338244 C 2.421472 0.460022 -1.400088 H 1.785150 -0.397358 -1.357366 H 3.438769 0.062298 -1.402029 H 2.391969 1.074622 -0.452258 Methanol-30water-NPT-pos-1_09165 FINAL SINGLE POINT ENERGY -115.605695786287 Magnitude (Debye) : 1.70735 O 2.188712 1.197145 -2.591202 H 1.941024 0.620280 -3.324979 C 2.423437 0.466513 -1.402319 H 1.773928 -0.380121 -1.337531 H 3.447932 0.087299 -1.388864 H 2.383398 1.057626 -0.439839 Methanol-30water-NPT-pos-1_09166 FINAL SINGLE POINT ENERGY -115.606217186390 Magnitude (Debye) : 1.71939 O 2.187137 1.200839 -2.594448 H 1.938160 0.598227 -3.311370 C 2.426363 0.473220 -1.403769 H 1.758441 -0.366321 -1.317136 H 3.459770 0.110717 -1.377945 H 2.371196 1.039915 -0.441624 Methanol-30water-NPT-pos-1_09167 FINAL SINGLE POINT ENERGY -115.606359022769 Magnitude (Debye) : 1.72749 O 2.185417 1.204964 -2.597474 H 1.935026 0.575162 -3.297045 C 2.430146 0.479906 -1.404448 H 1.741477 -0.355186 -1.297968 H 3.472721 0.131864 -1.369926 H 2.355839 1.024892 -0.455340 Methanol-30water-NPT-pos-1_09168 FINAL SINGLE POINT ENERGY -115.605755192172 Magnitude (Debye) : 1.73697 O 2.183535 1.209323 -2.600330 H 1.931958 0.553254 -3.281388 C 2.434644 0.486202 -1.404592 H 1.726523 -0.345181 -1.281933 H 3.484927 0.150287 -1.365240 H 2.337855 1.016884 -0.476073 Methanol-30water-NPT-pos-1_09169 FINAL SINGLE POINT ENERGY -115.604988873479 Magnitude (Debye) : 1.75308 O 2.181478 1.213705 -2.603051 H 1.929264 0.534630 -3.264117 C 2.439715 0.491742 -1.404591 H 1.716752 -0.335011 -1.270748 H 3.494760 0.165729 -1.364012 H 2.317744 1.020354 -0.497380 Methanol-30water-NPT-pos-1_09170 FINAL SINGLE POINT ENERGY -115.605151565585 Magnitude (Debye) : 1.77819 O 2.179247 1.217923 -2.605629 H 1.927014 0.520800 -3.245680 C 2.445219 0.496328 -1.404802 H 1.714284 -0.324189 -1.265599 H 3.501217 0.178115 -1.365995 H 2.296092 1.038439 -0.513802 Methanol-30water-NPT-pos-1_09171 FINAL SINGLE POINT ENERGY -115.606393229752 Magnitude (Debye) : 1.81047 O 2.176859 1.221845 -2.608006 H 1.924921 0.512280 -3.227394 C 2.450996 0.500068 -1.405311 H 1.719818 -0.313183 -1.266888 H 3.504161 0.187533 -1.370588 H 2.273997 1.071217 -0.523789 Methanol-30water-NPT-pos-1_09172 FINAL SINGLE POINT ENERGY -115.607545900975 Magnitude (Debye) : 1.84456 O 2.174358 1.225420 -2.610097 H 1.922349 0.508520 -3.211286 C 2.456847 0.503419 -1.405886 H 1.732576 -0.303330 -1.274160 H 3.504394 0.194208 -1.376941 H 2.253393 1.115100 -0.530363 Methanol-30water-NPT-pos-1_09173 FINAL SINGLE POINT ENERGY -115.607643971415 Magnitude (Debye) : 1.87360 O 2.171812 1.228660 -2.611821 H 1.918455 0.508217 -3.199645 C 2.462569 0.507069 -1.406161 H 1.750510 -0.296608 -1.286209 H 3.503504 0.198455 -1.384125 H 2.236758 1.164078 -0.538714 Methanol-30water-NPT-pos-1_09174 FINAL SINGLE POINT ENERGY -115.606979755416 Magnitude (Debye) : 1.89126 O 2.169296 1.231610 -2.613142 H 1.912450 0.509996 -3.194361 C 2.468006 0.511719 -1.405859 H 1.770860 -0.295158 -1.301362 H 3.503418 0.200677 -1.391295 H 2.226395 1.211748 -0.553263 Methanol-30water-NPT-pos-1_09175 FINAL SINGLE POINT ENERGY -115.606452402476 Magnitude (Debye) : 1.89333 O 2.166871 1.234285 -2.614091 H 1.903907 0.513185 -3.196280 C 2.473069 0.517894 -1.404888 H 1.791099 -0.300436 -1.317831 H 3.505738 0.201428 -1.397806 H 2.223853 1.252824 -0.576120 Methanol-30water-NPT-pos-1_09176 FINAL SINGLE POINT ENERGY -115.606460491657 Magnitude (Debye) : 1.87892 O 2.164571 1.236646 -2.614782 H 1.892963 0.518233 -3.204901 C 2.477726 0.525787 -1.403360 H 1.809898 -0.312257 -1.333984 H 3.511131 0.201491 -1.403254 H 2.229657 1.283969 -0.606744 Methanol-30water-NPT-pos-1_09177 FINAL SINGLE POINT ENERGY -115.606487411179 Magnitude (Debye) : 1.85087 O 2.162401 1.238613 -2.615393 H 1.880290 0.526425 -3.218597 C 2.482004 0.535197 -1.401575 H 1.827477 -0.328392 -1.348428 H 3.519103 0.201886 -1.407468 H 2.243232 1.304269 -0.642064 Methanol-30water-NPT-pos-1_09178 FINAL SINGLE POINT ENERGY -115.605677598662 Magnitude (Debye) : 1.81477 O 2.160351 1.240109 -2.616123 H 1.866845 0.539123 -3.235200 C 2.486003 0.545553 -1.400012 H 1.845071 -0.345136 -1.359946 H 3.528285 0.203760 -1.410485 H 2.262937 1.315535 -0.676752 Methanol-30water-NPT-pos-1_09179 FINAL SINGLE POINT ENERGY -115.603990550117 Magnitude (Debye) : 1.77660 O 2.158398 1.241104 -2.617135 H 1.853526 0.557027 -3.252624 C 2.489893 0.556034 -1.399270 H 1.863974 -0.358511 -1.367447 H 3.537044 0.208174 -1.412520 H 2.286295 1.322171 -0.703903 Methanol-30water-NPT-pos-1_09180 FINAL SINGLE POINT ENERGY -115.602719855118 Magnitude (Debye) : 1.74038 O 2.156520 1.241645 -2.618517 H 1.840875 0.579762 -3.269353 C 2.493871 0.565797 -1.399931 H 1.884789 -0.365411 -1.370004 H 3.544131 0.215908 -1.413932 H 2.310644 1.329726 -0.716767 Methanol-30water-NPT-pos-1_09181 FINAL SINGLE POINT ENERGY -115.603132573021 Magnitude (Debye) : 1.70805 O 2.154716 1.241859 -2.620270 H 1.828918 0.605834 -3.284679 C 2.498082 0.574304 -1.402327 H 1.907102 -0.364327 -1.366924 H 3.549107 0.227327 -1.415182 H 2.334095 1.341736 -0.711686 Methanol-30water-NPT-pos-1_09182 FINAL SINGLE POINT ENERGY -115.604598567577 Magnitude (Debye) : 1.68073 O 2.153014 1.241942 -2.622321 H 1.817168 0.632938 -3.298680 C 2.502586 0.581587 -1.406356 H 1.929482 -0.355647 -1.357810 H 3.552485 0.242350 -1.416792 H 2.356058 1.357015 -0.690375 Methanol-30water-NPT-pos-1_09183 FINAL SINGLE POINT ENERGY -115.605483629779 Magnitude (Debye) : 1.65861 O 2.151471 1.242118 -2.624559 H 1.804816 0.658546 -3.311880 C 2.507392 0.588163 -1.411555 H 1.949720 -0.341556 -1.342577 H 3.555553 0.260480 -1.419297 H 2.376773 1.370529 -0.659114 Methanol-30water-NPT-pos-1_09184 FINAL SINGLE POINT ENERGY -115.605324915195 Magnitude (Debye) : 1.63969 O 2.150141 1.242585 -2.626879 H 1.791105 0.680615 -3.324632 C 2.512524 0.594716 -1.417335 H 1.965342 -0.325426 -1.321440 H 3.559948 0.280893 -1.423223 H 2.396515 1.376746 -0.625670 Methanol-30water-NPT-pos-1_09185 FINAL SINGLE POINT ENERGY -115.604890801450 Magnitude (Debye) : 1.62016 O 2.149051 1.243480 -2.629233 H 1.775695 0.698091 -3.336522 C 2.518026 0.601788 -1.423181 H 1.974403 -0.310613 -1.294935 H 3.567065 0.302545 -1.429048 H 2.415228 1.372136 -0.596728 Methanol-30water-NPT-pos-1_09186 FINAL SINGLE POINT ENERGY -115.604875911320 Magnitude (Debye) : 1.59647 O 2.148188 1.244862 -2.631645 H 1.758855 0.710965 -3.346204 C 2.523935 0.609599 -1.428734 H 1.976373 -0.298970 -1.264066 H 3.577496 0.324296 -1.437179 H 2.432529 1.355954 -0.576716 Methanol-30water-NPT-pos-1_09187 FINAL SINGLE POINT ENERGY -115.605097257291 Magnitude (Debye) : 1.56793 O 2.147503 1.246734 -2.634178 H 1.741332 0.719900 -3.351788 C 2.530251 0.617979 -1.433793 H 1.972571 -0.290071 -1.230538 H 3.590736 0.344999 -1.447910 H 2.447831 1.330134 -0.567439 Methanol-30water-NPT-pos-1_09188 FINAL SINGLE POINT ENERGY -115.604823793851 Magnitude (Debye) : 1.53833 O 2.146927 1.249070 -2.636884 H 1.723996 0.725698 -3.351509 C 2.536935 0.626443 -1.438315 H 1.965745 -0.281769 -1.196810 H 3.605303 0.363544 -1.461383 H 2.460457 1.298953 -0.567953 Methanol-30water-NPT-pos-1_09189 FINAL SINGLE POINT ENERGY -115.603639663210 Magnitude (Debye) : 1.51548 O 2.146387 1.251839 -2.639763 H 1.707447 0.728872 -3.344309 C 2.543930 0.634330 -1.442428 H 1.959078 -0.271609 -1.165809 H 3.619196 0.378909 -1.477534 H 2.469775 1.268518 -0.574628 Methanol-30water-NPT-pos-1_09190 FINAL SINGLE POINT ENERGY -115.602117117766 Magnitude (Debye) : 1.50833 O 2.145840 1.255028 -2.642750 H 1.691734 0.729420 -3.330192 C 2.551182 0.640984 -1.446412 H 1.955239 -0.258033 -1.140417 H 3.630478 0.390213 -1.496054 H 2.475368 1.245755 -0.581914 Methanol-30water-NPT-pos-1_09191 FINAL SINGLE POINT ENERGY -115.601605276716 Magnitude (Debye) : 1.52322 O 2.145288 1.258647 -2.645735 H 1.676248 0.726842 -3.310234 C 2.558647 0.645945 -1.450569 H 1.955805 -0.240888 -1.122945 H 3.637761 0.396805 -1.516372 H 2.477258 1.236527 -0.584533 Methanol-30water-NPT-pos-1_09192 FINAL SINGLE POINT ENERGY -115.602728438341 Magnitude (Debye) : 1.56107 O 2.144778 1.262720 -2.648591 H 1.659897 0.720398 -3.286191 C 2.566275 0.649130 -1.454996 H 1.961046 -0.221404 -1.114741 H 3.640523 0.398328 -1.537673 H 2.476143 1.243401 -0.580605 Methanol-30water-NPT-pos-1_09193 FINAL SINGLE POINT ENERGY -115.604536597830 Magnitude (Debye) : 1.61662 O 2.144373 1.267252 -2.651225 H 1.641588 0.709627 -3.259758 C 2.573989 0.650891 -1.459488 H 1.969943 -0.201917 -1.115955 H 3.639245 0.394729 -1.558988 H 2.473457 1.264702 -0.573060 Methanol-30water-NPT-pos-1_09194 FINAL SINGLE POINT ENERGY -115.605737610192 Magnitude (Debye) : 1.68013 O 2.144109 1.272184 -2.653608 H 1.620859 0.694967 -3.231846 C 2.581694 0.651892 -1.463683 H 1.980402 -0.185477 -1.125552 H 3.635343 0.386204 -1.579347 H 2.471105 1.295707 -0.567738 Methanol-30water-NPT-pos-1_09195 FINAL SINGLE POINT ENERGY -115.606051711908 Magnitude (Debye) : 1.74057 O 2.143968 1.277373 -2.655791 H 1.598263 0.678066 -3.202368 C 2.589294 0.652887 -1.467288 H 1.989740 -0.175231 -1.141596 H 3.630833 0.373125 -1.597935 H 2.470987 1.330695 -0.570283 Methanol-30water-NPT-pos-1_09196 FINAL SINGLE POINT ENERGY -115.606084061545 Magnitude (Debye) : 1.78893 O 2.143884 1.282606 -2.657872 H 1.575178 0.661513 -3.170688 C 2.596709 0.654520 -1.470179 H 1.995544 -0.173402 -1.161860 H 3.627711 0.356034 -1.614171 H 2.474607 1.364452 -0.584225 Methanol-30water-NPT-pos-1_09197 FINAL SINGLE POINT ENERGY -115.606451120158 Magnitude (Debye) : 1.82072 O 2.143770 1.287646 -2.659942 H 1.553216 0.648123 -3.136324 C 2.603845 0.657143 -1.472387 H 1.996682 -0.180135 -1.184494 H 3.627208 0.335707 -1.627677 H 2.482865 1.393060 -0.610389 Methanol-30water-NPT-pos-1_09198 FINAL SINGLE POINT ENERGY -115.606959698316 Magnitude (Debye) : 1.83684 O 2.143546 1.292278 -2.662051 H 1.533561 0.640192 -3.099473 C 2.610592 0.660725 -1.474065 H 1.993805 -0.193006 -1.208308 H 3.629308 0.313244 -1.638198 H 2.495994 1.414343 -0.646910 Methanol-30water-NPT-pos-1_09199 FINAL SINGLE POINT ENERGY -115.606764249445 Magnitude (Debye) : 1.84261 O 2.143178 1.296351 -2.664199 H 1.516486 0.638951 -3.061206 C 2.616848 0.664873 -1.475501 H 1.988925 -0.207741 -1.232535 H 3.632813 0.290075 -1.645569 H 2.513610 1.428223 -0.689407 Methanol-30water-NPT-pos-1_09200 FINAL SINGLE POINT ENERGY -115.605260731452 Magnitude (Debye) : 1.84499 O 2.142698 1.299809 -2.666357 H 1.501116 0.644329 -3.023354 C 2.622565 0.668942 -1.477124 H 1.984414 -0.219678 -1.256388 H 3.635935 0.267816 -1.649766 H 2.534848 1.436918 -0.731379 Methanol-30water-NPT-pos-1_09201 FINAL SINGLE POINT ENERGY -115.602974567902 Magnitude (Debye) : 1.84926 O 2.142209 1.302688 -2.668487 H 1.485519 0.655088 -2.988153 C 2.627757 0.672199 -1.479449 H 1.982109 -0.225071 -1.278805 H 3.637053 0.248006 -1.651007 H 2.558620 1.444440 -0.765308 Methanol-30water-NPT-pos-1_09202 FINAL SINGLE POINT ENERGY -115.601404989896 Magnitude (Debye) : 1.85726 O 2.141862 1.305086 -2.670559 H 1.467219 0.669386 -2.957701 C 2.632463 0.674066 -1.482918 H 1.982796 -0.221850 -1.298432 H 3.635312 0.231833 -1.649810 H 2.583947 1.454657 -0.784902 Methanol-30water-NPT-pos-1_09203 FINAL SINGLE POINT ENERGY -115.601330640027 Magnitude (Debye) : 1.86800 O 2.141795 1.307101 -2.672566 H 1.444179 0.685727 -2.933420 C 2.636716 0.674399 -1.487686 H 1.986018 -0.209920 -1.313731 H 3.630927 0.219931 -1.646991 H 2.610140 1.468423 -0.787768 Methanol-30water-NPT-pos-1_09204 FINAL SINGLE POINT ENERGY -115.601852568302 Magnitude (Debye) : 1.87893 O 2.142063 1.308773 -2.674526 H 1.415842 0.703814 -2.915712 C 2.640553 0.673594 -1.493565 H 1.990076 -0.191169 -1.323116 H 3.625160 0.212297 -1.643591 H 2.636614 1.482415 -0.776274 Methanol-30water-NPT-pos-1_09205 FINAL SINGLE POINT ENERGY -115.601897025595 Magnitude (Debye) : 1.88634 O 2.142618 1.310072 -2.676477 H 1.383560 0.724687 -2.903988 C 2.644043 0.672404 -1.500160 H 1.992293 -0.169114 -1.325126 H 3.619986 0.208334 -1.640766 H 2.662556 1.491069 -0.755777 Methanol-30water-NPT-pos-1_09206 FINAL SINGLE POINT ENERGY -115.601663613363 Magnitude (Debye) : 1.88565 O 2.143322 1.310937 -2.678465 H 1.350082 0.749996 -2.897014 C 2.647279 0.671605 -1.507056 H 1.989724 -0.147948 -1.318649 H 3.617459 0.207038 -1.639641 H 2.686899 1.489453 -0.732130 Methanol-30water-NPT-pos-1_09207 FINAL SINGLE POINT ENERGY -115.602148201162 Magnitude (Debye) : 1.87279 O 2.144008 1.311321 -2.680514 H 1.318519 0.781064 -2.893287 C 2.650317 0.671713 -1.513901 H 1.980428 -0.130941 -1.303277 H 3.618907 0.207297 -1.641160 H 2.708526 1.474888 -0.710138 Methanol-30water-NPT-pos-1_09208 FINAL SINGLE POINT ENERGY -115.603689270630 Magnitude (Debye) : 1.84615 O 2.144532 1.311230 -2.682623 H 1.291443 0.818260 -2.891318 C 2.653103 0.672812 -1.520410 H 1.964732 -0.118977 -1.279719 H 3.624299 0.208186 -1.645979 H 2.726526 1.447314 -0.692952 Methanol-30water-NPT-pos-1_09209 FINAL SINGLE POINT ENERGY -115.605443681553 Magnitude (Debye) : 1.80794 O 2.144813 1.310731 -2.684769 H 1.270292 0.860878 -2.889854 C 2.655467 0.674548 -1.526363 H 1.945455 -0.110455 -1.250027 H 3.632128 0.209114 -1.654447 H 2.740385 1.409128 -0.681836 Methanol-30water-NPT-pos-1_09210 FINAL SINGLE POINT ENERGY -115.606221831354 Magnitude (Debye) : 1.76432 O 2.144862 1.309949 -2.686916 H 1.255046 0.907283 -2.887991 C 2.657188 0.676283 -1.531631 H 1.926761 -0.102654 -1.217344 H 3.639898 0.209769 -1.666641 H 2.750115 1.364853 -0.676032 Methanol-30water-NPT-pos-1_09211 FINAL SINGLE POINT ENERGY -115.605522022395 Magnitude (Debye) : 1.72396 O 2.144785 1.309054 -2.689019 H 1.244197 0.955239 -2.885215 C 2.658064 0.677284 -1.536221 H 1.912584 -0.093314 -1.185287 H 3.644929 0.209952 -1.682424 H 2.756294 1.320546 -0.672836 Methanol-30water-NPT-pos-1_09212 FINAL SINGLE POINT ENERGY -115.603953244138 Magnitude (Debye) : 1.69508 O 2.144756 1.308228 -2.691037 H 1.235160 1.002400 -2.881313 C 2.657961 0.676910 -1.540263 H 1.905542 -0.081514 -1.157275 H 3.645101 0.209417 -1.701476 H 2.759979 1.282672 -0.668387 Methanol-30water-NPT-pos-1_09213 FINAL SINGLE POINT ENERGY -115.602733640891 Magnitude (Debye) : 1.68265 O 2.144950 1.307635 -2.692940 H 1.225241 1.046837 -2.876187 C 2.656824 0.674767 -1.543899 H 1.906495 -0.067825 -1.136003 H 3.639340 0.207802 -1.723300 H 2.762425 1.256413 -0.659515 Methanol-30water-NPT-pos-1_09214 FINAL SINGLE POINT ENERGY -115.602444418501 Magnitude (Debye) : 1.68658 O 2.145469 1.307388 -2.694727 H 1.212912 1.087401 -2.869604 C 2.654691 0.670828 -1.547135 H 1.914523 -0.054106 -1.123070 H 3.627827 0.204643 -1.747223 H 2.764718 1.244135 -0.645914 Methanol-30water-NPT-pos-1_09215 FINAL SINGLE POINT ENERGY -115.602575737655 Magnitude (Debye) : 1.70183 O 2.146278 1.307542 -2.696427 H 1.198646 1.123756 -2.861067 C 2.651688 0.665434 -1.549802 H 1.927102 -0.043181 -1.118750 H 3.611930 0.199429 -1.772435 H 2.767518 1.245061 -0.630758 Methanol-30water-NPT-pos-1_09216 FINAL SINGLE POINT ENERGY -115.602545745682 Magnitude (Debye) : 1.72065 O 2.147217 1.308100 -2.698078 H 1.184682 1.156049 -2.849945 C 2.648007 0.659171 -1.551672 H 1.940491 -0.038422 -1.121973 H 3.593875 0.191691 -1.798052 H 2.771043 1.256217 -0.619169 Methanol-30water-NPT-pos-1_09217 FINAL SINGLE POINT ENERGY -115.602635025284 Magnitude (Debye) : 1.73584 O 2.148068 1.309029 -2.699698 H 1.173877 1.184525 -2.835751 C 2.643870 0.652694 -1.552601 H 1.950518 -0.043050 -1.130692 H 3.576132 0.181151 -1.823152 H 2.775150 1.273670 -0.616048 Methanol-30water-NPT-pos-1_09218 FINAL SINGLE POINT ENERGY -115.603636047345 Magnitude (Debye) : 1.74320 O 2.148639 1.310274 -2.701274 H 1.168407 1.209333 -2.818373 C 2.639470 0.646547 -1.552578 H 1.953922 -0.058986 -1.142758 H 3.560670 0.167908 -1.846752 H 2.779443 1.293445 -0.624652 Methanol-30water-NPT-pos-1_09219 FINAL SINGLE POINT ENERGY -115.605704821875 Magnitude (Debye) : 1.74258 O 2.148828 1.311774 -2.702758 H 1.168859 1.230525 -2.798161 C 2.634903 0.640989 -1.551701 H 1.949740 -0.085613 -1.156902 H 3.548379 0.152583 -1.867737 H 2.783403 1.312106 -0.646007 Methanol-30water-NPT-pos-1_09220 FINAL SINGLE POINT ENERGY -115.607849103516 Magnitude (Debye) : 1.73756 O 2.148652 1.313463 -2.704089 H 1.173866 1.248118 -2.775873 C 2.630147 0.635924 -1.550176 H 1.939681 -0.119432 -1.173059 H 3.538973 0.136296 -1.884859 H 2.786550 1.327253 -0.678736 Methanol-30water-NPT-pos-1_09221 FINAL SINGLE POINT ENERGY -115.608775880240 Magnitude (Debye) : 1.73400 O 2.148244 1.315281 -2.705214 H 1.180387 1.262159 -2.752510 C 2.625106 0.630965 -1.548341 H 1.927086 -0.155105 -1.191778 H 3.531393 0.120451 -1.896890 H 2.788637 1.337970 -0.719069 Methanol-30water-NPT-pos-1_09222 FINAL SINGLE POINT ENERGY -115.608036973171 Magnitude (Debye) : 1.73745 O 2.147786 1.317174 -2.706108 H 1.184733 1.272769 -2.729095 C 2.619679 0.625573 -1.546695 H 1.915396 -0.187133 -1.213403 H 3.524446 0.106407 -1.902875 H 2.789789 1.345112 -0.761171 Methanol-30water-NPT-pos-1_09223 FINAL SINGLE POINT ENERGY -115.606367405781 Magnitude (Debye) : 1.75052 O 2.147411 1.319091 -2.706789 H 1.184195 1.280193 -2.706523 C 2.613795 0.619212 -1.545824 H 1.907051 -0.211179 -1.237624 H 3.517373 0.095165 -1.902377 H 2.790481 1.350989 -0.798138 Methanol-30water-NPT-pos-1_09224 FINAL SINGLE POINT ENERGY -115.605016093133 Magnitude (Debye) : 1.77193 O 2.147121 1.320978 -2.707305 H 1.178487 1.284815 -2.685542 C 2.607440 0.611537 -1.546239 H 1.903008 -0.224771 -1.263432 H 3.510191 0.087177 -1.895608 H 2.791202 1.357985 -0.823918 Methanol-30water-NPT-pos-1_09225 FINAL SINGLE POINT ENERGY -115.604484441186 Magnitude (Debye) : 1.79750 O 2.146766 1.322777 -2.707703 H 1.169871 1.287117 -2.666865 C 2.600687 0.602596 -1.548196 H 1.902580 -0.227624 -1.289245 H 3.503765 0.082293 -1.883412 H 2.791898 1.366498 -0.835458 Methanol-30water-NPT-pos-1_09226 FINAL SINGLE POINT ENERGY -115.604212795776 Magnitude (Debye) : 1.82211 O 2.146130 1.324421 -2.708005 H 1.161867 1.287627 -2.651225 C 2.593712 0.592902 -1.551629 H 1.903452 -0.221738 -1.313090 H 3.499585 0.079883 -1.867100 H 2.791660 1.373937 -0.833470 Methanol-30water-NPT-pos-1_09227 FINAL SINGLE POINT ENERGY -115.603740776357 Magnitude (Debye) : 1.84129 O 2.145030 1.325841 -2.708193 H 1.157564 1.286863 -2.639298 C 2.586793 0.583295 -1.556262 H 1.901944 -0.211167 -1.332870 H 3.499240 0.079081 -1.848173 H 2.789007 1.375890 -0.821248 Methanol-30water-NPT-pos-1_09228 FINAL SINGLE POINT ENERGY -115.603577868353 Magnitude (Debye) : 1.85193 O 2.143400 1.326977 -2.708233 H 1.158402 1.285273 -2.631584 C 2.580265 0.574660 -1.561763 H 1.893907 -0.201029 -1.346772 H 3.503685 0.079130 -1.828029 H 2.782469 1.368235 -0.802834 Methanol-30water-NPT-pos-1_09229 FINAL SINGLE POINT ENERGY -115.604538602082 Magnitude (Debye) : 1.85261 O 2.141326 1.327793 -2.708093 H 1.163673 1.283200 -2.628321 C 2.574414 0.567615 -1.567818 H 1.876471 -0.195495 -1.353855 H 3.512582 0.079644 -1.807764 H 2.771034 1.348577 -0.781763 Methanol-30water-NPT-pos-1_09230 FINAL SINGLE POINT ENERGY -115.606362376778 Magnitude (Debye) : 1.84374 O 2.139038 1.328282 -2.707758 H 1.170670 1.280844 -2.629453 C 2.569344 0.562298 -1.574144 H 1.849932 -0.195735 -1.354569 H 3.524134 0.080650 -1.788179 H 2.754317 1.316724 -0.760510 Methanol-30water-NPT-pos-1_09231 FINAL SINGLE POINT ENERGY -115.607801745144 Magnitude (Debye) : 1.82768 O 2.136847 1.328468 -2.707234 H 1.175588 1.278264 -2.634705 C 2.564916 0.558377 -1.580473 H 1.818061 -0.199683 -1.350769 H 3.535576 0.082398 -1.769939 H 2.732554 1.274577 -0.740297 Methanol-30water-NPT-pos-1_09232 FINAL SINGLE POINT ENERGY -115.608000489812 Magnitude (Debye) : 1.80857 O 2.135032 1.328396 -2.706537 H 1.175165 1.275418 -2.643739 C 2.560824 0.555248 -1.586583 H 1.786419 -0.203852 -1.345143 H 3.544040 0.085082 -1.753736 H 2.706500 1.225713 -0.721083 Methanol-30water-NPT-pos-1_09233 FINAL SINGLE POINT ENERGY -115.607053642085 Magnitude (Debye) : 1.79137 O 2.133726 1.328130 -2.705683 H 1.168444 1.272248 -2.656303 C 2.556716 0.552283 -1.592311 H 1.760210 -0.205359 -1.340505 H 3.547383 0.088635 -1.740340 H 2.677246 1.174699 -0.701830 Methanol-30water-NPT-pos-1_09234 FINAL SINGLE POINT ENERGY -115.605545810060 Magnitude (Debye) : 1.78028 O 2.132870 1.327734 -2.704687 H 1.157401 1.268728 -2.672221 C 2.552264 0.548997 -1.597537 H 1.742956 -0.202964 -1.339298 H 3.544702 0.092645 -1.730524 H 2.646015 1.126138 -0.681211 Methanol-30water-NPT-pos-1_09235 FINAL SINGLE POINT ENERGY -115.604077278968 Magnitude (Debye) : 1.77735 O 2.132265 1.327273 -2.703565 H 1.145938 1.264860 -2.691233 C 2.547200 0.545140 -1.602119 H 1.736024 -0.197265 -1.343318 H 3.536502 0.096388 -1.724927 H 2.613991 1.083702 -0.658670 Methanol-30water-NPT-pos-1_09236 FINAL SINGLE POINT ENERGY -115.602967277212 Magnitude (Debye) : 1.78149 O 2.131682 1.326808 -2.702331 H 1.138093 1.260633 -2.712861 C 2.541320 0.540721 -1.605844 H 1.738581 -0.190522 -1.353579 H 3.524548 0.098960 -1.723922 H 2.582277 1.049571 -0.635233 Methanol-30water-NPT-pos-1_09237 FINAL SINGLE POINT ENERGY -115.602313339231 Magnitude (Debye) : 1.78860 O 2.130964 1.326402 -2.701007 H 1.136577 1.256007 -2.736405 C 2.534522 0.535964 -1.608452 H 1.747777 -0.186338 -1.370231 H 3.511398 0.099504 -1.727530 H 2.551937 1.024500 -0.613433 Methanol-30water-NPT-pos-1_09238 FINAL SINGLE POINT ENERGY -115.602265795421 Magnitude (Debye) : 1.79319 O 2.130079 1.326125 -2.699632 H 1.142005 1.250896 -2.761082 C 2.526851 0.531218 -1.609730 H 1.759264 -0.189110 -1.392618 H 3.499649 0.097510 -1.735392 H 2.523970 1.008224 -0.596433 Methanol-30water-NPT-pos-1_09239 FINAL SINGLE POINT ENERGY -115.603165570653 Magnitude (Debye) : 1.79071 O 2.129142 1.326052 -2.698253 H 1.152746 1.245152 -2.786231 C 2.518490 0.526825 -1.609583 H 1.768418 -0.202945 -1.419581 H 3.491038 0.093103 -1.746761 H 2.499183 0.999844 -0.587006 Methanol-30water-NPT-pos-1_09240 FINAL SINGLE POINT ENERGY -115.605088927001 Magnitude (Debye) : 1.77925 O 2.128384 1.326254 -2.696918 H 1.165391 1.238561 -2.811483 C 2.509670 0.522953 -1.608051 H 1.772306 -0.229884 -1.449980 H 3.485828 0.087164 -1.760520 H 2.478041 0.998090 -0.586819 Methanol-30water-NPT-pos-1_09241 FINAL SINGLE POINT ENERGY -115.607303261040 Magnitude (Debye) : 1.76011 O 2.128065 1.326789 -2.695661 H 1.175944 1.230880 -2.836765 C 2.500525 0.519460 -1.605312 H 1.771248 -0.268299 -1.482991 H 3.482853 0.081155 -1.775232 H 2.460585 1.001562 -0.596014 Methanol-30water-NPT-pos-1_09242 FINAL SINGLE POINT ENERGY -115.608603496904 Magnitude (Debye) : 1.73777 O 2.128365 1.327687 -2.694508 H 1.181586 1.221944 -2.862078 C 2.491059 0.515910 -1.601703 H 1.768436 -0.312992 -1.517817 H 3.480174 0.076732 -1.789267 H 2.446453 1.009009 -0.612989 Methanol-30water-NPT-pos-1_09243 FINAL SINGLE POINT ENERGY -115.608352117185 Magnitude (Debye) : 1.71874 O 2.129282 1.328945 -2.693500 H 1.182143 1.211817 -2.887127 C 2.481227 0.511742 -1.597731 H 1.767931 -0.357099 -1.553244 H 3.475959 0.075319 -1.800998 H 2.434968 1.019580 -0.634444 Methanol-30water-NPT-pos-1_09244 FINAL SINGLE POINT ENERGY -115.606940228123 Magnitude (Debye) : 1.70922 O 2.130632 1.330525 -2.692697 H 1.180109 1.200867 -2.911112 C 2.471002 0.506464 -1.594003 H 1.772823 -0.394268 -1.587554 H 3.469167 0.077808 -1.809001 H 2.425263 1.032867 -0.655962 Methanol-30water-NPT-pos-1_09245 FINAL SINGLE POINT ENERGY -115.605462474020 Magnitude (Debye) : 1.71243 O 2.132138 1.332359 -2.692167 H 1.179198 1.189685 -2.932872 C 2.460399 0.499787 -1.591083 H 1.784379 -0.420044 -1.618791 H 3.459923 0.084423 -1.812221 H 2.416419 1.048537 -0.673260 Methanol-30water-NPT-pos-1_09246 FINAL SINGLE POINT ENERGY -115.604782628023 Magnitude (Debye) : 1.72745 O 2.133539 1.334376 -2.691967 H 1.182612 1.178909 -2.951284 C 2.449480 0.491738 -1.589332 H 1.801878 -0.432551 -1.645127 H 3.449555 0.094752 -1.810072 H 2.407592 1.065635 -0.683748 Methanol-30water-NPT-pos-1_09247 FINAL SINGLE POINT ENERGY -115.604736368188 Magnitude (Debye) : 1.74974 O 2.134686 1.336510 -2.692135 H 1.191857 1.169045 -2.965678 C 2.438378 0.482710 -1.588823 H 1.822689 -0.432874 -1.665209 H 3.440329 0.107916 -1.802442 H 2.398073 1.082062 -0.687412 Methanol-30water-NPT-pos-1_09248 FINAL SINGLE POINT ENERGY -115.604424015736 Magnitude (Debye) : 1.77314 O 2.135582 1.338725 -2.692687 H 1.206264 1.160320 -2.976100 C 2.427355 0.473448 -1.589382 H 1.842440 -0.425278 -1.678431 H 3.434783 0.122844 -1.789584 H 2.387274 1.094812 -0.686325 Methanol-30water-NPT-pos-1_09249 FINAL SINGLE POINT ENERGY -115.603499310620 Magnitude (Debye) : 1.79249 O 2.136381 1.341011 -2.693601 H 1.223077 1.152591 -2.983372 C 2.416834 0.464926 -1.590718 H 1.855586 -0.416810 -1.685084 H 3.434769 0.138569 -1.771944 H 2.374680 1.100838 -0.683307 Methanol-30water-NPT-pos-1_09250 FINAL SINGLE POINT ENERGY -115.603051619753 Magnitude (Debye) : 1.80554 O 2.137336 1.343378 -2.694825 H 1.238205 1.145387 -2.988905 C 2.407347 0.458094 -1.592542 H 1.856946 -0.415187 -1.686166 H 3.440522 0.154402 -1.750020 H 2.359802 1.097958 -0.680701 Methanol-30water-NPT-pos-1_09251 FINAL SINGLE POINT ENERGY -115.604225931445 Magnitude (Debye) : 1.81280 O 2.138699 1.345828 -2.696283 H 1.247752 1.138138 -2.994177 C 2.399335 0.453496 -1.594674 H 1.844295 -0.424652 -1.682812 H 3.450343 0.169890 -1.724376 H 2.342158 1.085392 -0.679677 Methanol-30water-NPT-pos-1_09252 FINAL SINGLE POINT ENERGY -115.606145034848 Magnitude (Debye) : 1.81586 O 2.140594 1.348330 -2.697915 H 1.249911 1.130585 -3.000025 C 2.392943 0.451017 -1.597072 H 1.820101 -0.442905 -1.675835 H 3.461142 0.184630 -1.695769 H 2.321260 1.063909 -0.680022 Methanol-30water-NPT-pos-1_09253 FINAL SINGLE POINT ENERGY -115.607017042870 Magnitude (Debye) : 1.81675 O 2.142943 1.350802 -2.699695 H 1.245955 1.123060 -3.006198 C 2.388024 0.450035 -1.599789 H 1.790310 -0.462787 -1.665917 H 3.469523 0.198135 -1.665241 H 2.296628 1.035653 -0.680264 Methanol-30water-NPT-pos-1_09254 FINAL SINGLE POINT ENERGY -115.606482083289 Magnitude (Debye) : 1.81829 O 2.145513 1.353123 -2.701613 H 1.239440 1.116384 -3.011590 C 2.384278 0.449808 -1.602884 H 1.761492 -0.476628 -1.654036 H 3.472794 0.209819 -1.634083 H 2.267837 1.003665 -0.678192 Methanol-30water-NPT-pos-1_09255 FINAL SINGLE POINT ENERGY -115.605619660266 Magnitude (Debye) : 1.82389 O 2.148035 1.355167 -2.703654 H 1.234353 1.111460 -3.014905 C 2.381368 0.449766 -1.606346 H 1.738800 -0.479220 -1.641618 H 3.469609 0.219061 -1.603677 H 2.234641 0.971122 -0.671822 Methanol-30water-NPT-pos-1_09256 FINAL SINGLE POINT ENERGY -115.605384609557 Magnitude (Debye) : 1.83621 O 2.150314 1.356843 -2.705779 H 1.233548 1.108918 -3.015272 C 2.378966 0.449635 -1.610025 H 1.725187 -0.468777 -1.630435 H 3.460204 0.225289 -1.575298 H 2.197224 0.940552 -0.660598 Methanol-30water-NPT-pos-1_09257 FINAL SINGLE POINT ENERGY -115.605576995236 Magnitude (Debye) : 1.85534 O 2.152290 1.358116 -2.707935 H 1.237975 1.108919 -3.012576 C 2.376770 0.449464 -1.613609 H 1.721192 -0.446969 -1.622417 H 3.446317 0.228051 -1.549920 H 2.156486 0.913464 -0.646077 Methanol-30water-NPT-pos-1_09258 FINAL SINGLE POINT ENERGY -115.605143512798 Magnitude (Debye) : 1.87797 O 2.154052 1.359011 -2.710057 H 1.246540 1.111116 -3.007518 C 2.374543 0.449583 -1.616693 H 1.724889 -0.418714 -1.619452 H 3.430808 0.227092 -1.528098 H 2.114138 0.890569 -0.631505 Methanol-30water-NPT-pos-1_09259 FINAL SINGLE POINT ENERGY -115.603520698072 Magnitude (Debye) : 1.89859 O 2.155815 1.359610 -2.712076 H 1.256458 1.114732 -3.001461 C 2.372178 0.450525 -1.618884 H 1.732083 -0.391607 -1.623187 H 3.416913 0.222436 -1.509950 H 2.072454 0.872244 -0.620595 Methanol-30water-NPT-pos-1_09260 FINAL SINGLE POINT ENERGY -115.601805620495 Magnitude (Debye) : 1.91222 O 2.157857 1.360021 -2.713930 H 1.264143 1.118773 -2.996063 C 2.369716 0.452862 -1.619892 H 1.737428 -0.374213 -1.634860 H 3.407230 0.214476 -1.495290 H 2.033803 0.858809 -0.616364 Methanol-30water-NPT-pos-1_09261 FINAL SINGLE POINT ENERGY -115.601829246421 Magnitude (Debye) : 1.91605 O 2.160411 1.360346 -2.715574 H 1.266697 1.122402 -2.992701 C 2.367234 0.456929 -1.619568 H 1.737068 -0.372589 -1.655181 H 3.402776 0.204028 -1.483851 H 2.000162 0.850532 -0.620507 Methanol-30water-NPT-pos-1_09262 FINAL SINGLE POINT ENERGY -115.603529559752 Magnitude (Debye) : 1.90939 O 2.163554 1.360644 -2.717002 H 1.263433 1.125313 -2.991927 C 2.364656 0.462544 -1.617912 H 1.731400 -0.386716 -1.684076 H 3.402634 0.192293 -1.475458 H 1.972747 0.847550 -0.633181 Methanol-30water-NPT-pos-1_09263 FINAL SINGLE POINT ENERGY -115.604969271474 Magnitude (Debye) : 1.89400 O 2.167172 1.360920 -2.718240 H 1.256333 1.127822 -2.993327 C 2.361736 0.469018 -1.615116 H 1.724915 -0.410546 -1.720291 H 3.404425 0.180738 -1.470037 H 1.951789 0.849875 -0.652933 Methanol-30water-NPT-pos-1_09264 FINAL SINGLE POINT ENERGY -115.604943549371 Magnitude (Debye) : 1.87479 O 2.171023 1.361145 -2.719336 H 1.249016 1.130598 -2.995890 C 2.358237 0.475462 -1.611576 H 1.723242 -0.435625 -1.761326 H 3.405318 0.170910 -1.467482 H 1.936442 0.857505 -0.676696 Methanol-30water-NPT-pos-1_09265 FINAL SINGLE POINT ENERGY -115.604008702520 Magnitude (Debye) : 1.85844 O 2.174864 1.361298 -2.720350 H 1.245096 1.134271 -2.998581 C 2.354071 0.481077 -1.607862 H 1.730541 -0.454566 -1.803912 H 3.403037 0.164213 -1.467503 H 1.924930 0.870524 -0.700130 Methanol-30water-NPT-pos-1_09266 FINAL SINGLE POINT ENERGY -115.603470324296 Magnitude (Debye) : 1.84997 O 2.178550 1.361401 -2.721352 H 1.246924 1.139180 -3.000782 C 2.349312 0.485303 -1.604599 H 1.748536 -0.462661 -1.844664 H 3.396550 0.161722 -1.469532 H 1.915066 0.888943 -0.718655 Methanol-30water-NPT-pos-1_09267 FINAL SINGLE POINT ENERGY -115.604009364087 Magnitude (Debye) : 1.85038 O 2.182070 1.361526 -2.722418 H 1.254999 1.145293 -3.002505 C 2.344098 0.487901 -1.602286 H 1.776501 -0.458310 -1.880638 H 3.386347 0.164066 -1.472705 H 1.905153 0.912185 -0.729173 Methanol-30water-NPT-pos-1_09268 FINAL SINGLE POINT ENERGY -115.604876851428 Magnitude (Debye) : 1.85632 O 2.185549 1.361790 -2.723610 H 1.267875 1.152223 -3.004414 C 2.338549 0.489011 -1.601136 H 1.811508 -0.443133 -1.909785 H 3.374377 0.171423 -1.475913 H 1.894805 0.938490 -0.731496 Methanol-30water-NPT-pos-1_09269 FINAL SINGLE POINT ENERGY -115.604558736035 Magnitude (Debye) : 1.86213 O 2.189211 1.362333 -2.724968 H 1.282505 1.159308 -3.007707 C 2.332770 0.489170 -1.601039 H 1.848751 -0.422029 -1.931382 H 3.363605 0.183609 -1.477909 H 1.884996 0.964858 -0.728271 Methanol-30water-NPT-pos-1_09270 FINAL SINGLE POINT ENERGY -115.602677467037 Magnitude (Debye) : 1.86274 O 2.193308 1.363298 -2.726506 H 1.295193 1.165784 -3.013783 C 2.326919 0.489220 -1.601649 H 1.882212 -0.402783 -1.946280 H 3.357129 0.200262 -1.477494 H 1.877301 0.987752 -0.723456 Methanol-30water-NPT-pos-1_09271 FINAL SINGLE POINT ENERGY -115.600963587595 Magnitude (Debye) : 1.85589 O 2.198006 1.364787 -2.728225 H 1.303187 1.171080 -3.023692 C 2.321247 0.490070 -1.602545 H 1.906144 -0.394095 -1.956444 H 3.356975 0.221031 -1.473759 H 1.872985 1.004053 -0.720625 Methanol-30water-NPT-pos-1_09272 FINAL SINGLE POINT ENERGY -115.601326624813 Magnitude (Debye) : 1.84250 O 2.203281 1.366825 -2.730126 H 1.306184 1.175089 -3.037564 C 2.316020 0.492308 -1.603434 H 1.917348 -0.401369 -1.963326 H 3.363088 0.245606 -1.466306 H 1.872417 1.011772 -0.721912 Methanol-30water-NPT-pos-1_09273 FINAL SINGLE POINT ENERGY -115.603149862772 Magnitude (Debye) : 1.82537 O 2.208908 1.369350 -2.732218 H 1.306528 1.178196 -3.054470 C 2.311425 0.495884 -1.604311 H 1.916663 -0.423034 -1.966231 H 3.373216 0.273555 -1.455351 H 1.874856 1.010403 -0.727594 Methanol-30water-NPT-pos-1_09274 FINAL SINGLE POINT ENERGY -115.604512711990 Magnitude (Debye) : 1.80780 O 2.214567 1.372246 -2.734522 H 1.307916 1.181021 -3.072826 C 2.307581 0.500210 -1.605451 H 1.908017 -0.451579 -1.962730 H 3.383807 0.304102 -1.441648 H 1.878515 1.000999 -0.736078 Methanol-30water-NPT-pos-1_09275 FINAL SINGLE POINT ENERGY -115.604931554470 Magnitude (Debye) : 1.79277 O 2.219977 1.375387 -2.737069 H 1.313671 1.184106 -3.091062 C 2.304620 0.504534 -1.607244 H 1.896195 -0.477990 -1.950543 H 3.391327 0.336058 -1.426275 H 1.880845 0.985952 -0.744266 Methanol-30water-NPT-pos-1_09276 FINAL SINGLE POINT ENERGY -115.605422446086 Magnitude (Debye) : 1.78239 O 2.224978 1.378673 -2.739881 H 1.325564 1.187700 -3.108154 C 2.302693 0.508243 -1.610021 H 1.885275 -0.495178 -1.928837 H 3.393287 0.367916 -1.410369 H 1.879105 0.968344 -0.748522 Methanol-30water-NPT-pos-1_09277 FINAL SINGLE POINT ENERGY -115.606896244712 Magnitude (Debye) : 1.77759 O 2.229559 1.382041 -2.742955 H 1.343329 1.191674 -3.123939 C 2.301892 0.511028 -1.613914 H 1.878033 -0.499323 -1.898486 H 3.388764 0.398062 -1.394901 H 1.871250 0.950936 -0.746321 Methanol-30water-NPT-pos-1_09278 FINAL SINGLE POINT ENERGY -115.608863781185 Magnitude (Debye) : 1.77809 O 2.233848 1.385463 -2.746244 H 1.364703 1.195515 -3.139199 C 2.302178 0.512941 -1.618739 H 1.875764 -0.490155 -1.861832 H 3.378508 0.424998 -1.380491 H 1.856794 0.935295 -0.737844 Methanol-30water-NPT-pos-1_09279 FINAL SINGLE POINT ENERGY -115.609751319818 Magnitude (Debye) : 1.78230 O 2.238056 1.388941 -2.749656 H 1.386073 1.198414 -3.155446 C 2.303368 0.514394 -1.624016 H 1.878178 -0.470989 -1.822322 H 3.364775 0.447535 -1.367294 H 1.837037 0.921754 -0.726186 Methanol-30water-NPT-pos-1_09280 FINAL SINGLE POINT ENERGY -115.608597018340 Magnitude (Debye) : 1.78767 O 2.242386 1.392480 -2.753083 H 1.403880 1.199507 -3.174304 C 2.305205 0.516072 -1.629120 H 1.883407 -0.448490 -1.784006 H 3.350867 0.464938 -1.354999 H 1.814469 0.910114 -0.715941 Methanol-30water-NPT-pos-1_09281 FINAL SINGLE POINT ENERGY -115.606234991538 Magnitude (Debye) : 1.79155 O 2.246915 1.396057 -2.756441 H 1.416408 1.198243 -3.196557 C 2.307436 0.518756 -1.633466 H 1.888508 -0.431311 -1.750816 H 3.340298 0.476970 -1.342981 H 1.791844 0.900361 -0.711363 Methanol-30water-NPT-pos-1_09282 FINAL SINGLE POINT ENERGY -115.604612432436 Magnitude (Debye) : 1.79198 O 2.251532 1.399602 -2.759705 H 1.424754 1.194637 -3.221465 C 2.309835 0.523037 -1.636646 H 1.890960 -0.426691 -1.725747 H 3.335645 0.483827 -1.330660 H 1.771443 0.892942 -0.715219 Methanol-30water-NPT-pos-1_09283 FINAL SINGLE POINT ENERGY -115.604528606163 Magnitude (Debye) : 1.78761 O 2.256005 1.403010 -2.762924 H 1.432115 1.189200 -3.246967 C 2.312175 0.528989 -1.638469 H 1.890538 -0.436331 -1.710446 H 3.337551 0.485996 -1.317904 H 1.754667 0.888687 -0.728409 Methanol-30water-NPT-pos-1_09284 FINAL SINGLE POINT ENERGY -115.605119286944 Magnitude (Debye) : 1.77820 O 2.260114 1.406176 -2.766185 H 1.442010 1.182605 -3.270596 C 2.314263 0.536130 -1.638937 H 1.889684 -0.455507 -1.705433 H 3.344477 0.484146 -1.305234 H 1.741856 0.888634 -0.749982 Methanol-30water-NPT-pos-1_09285 FINAL SINGLE POINT ENERGY -115.605549280739 Magnitude (Debye) : 1.76596 O 2.263747 1.409029 -2.769574 H 1.456773 1.175340 -3.290454 C 2.316035 0.543694 -1.638219 H 1.891931 -0.476300 -1.710472 H 3.353389 0.479103 -1.293655 H 1.732247 0.893862 -0.777294 Methanol-30water-NPT-pos-1_09286 FINAL SINGLE POINT ENERGY -115.605891774129 Magnitude (Debye) : 1.75568 O 2.266949 1.411551 -2.773136 H 1.476825 1.167500 -3.305842 C 2.317607 0.550944 -1.636644 H 1.900124 -0.491311 -1.724751 H 3.360939 0.471872 -1.284250 H 1.724105 0.905351 -0.806383 Methanol-30water-NPT-pos-1_09287 FINAL SINGLE POINT ENERGY -115.606615824044 Magnitude (Debye) : 1.75286 O 2.269904 1.413783 -2.776859 H 1.500631 1.158683 -3.317470 C 2.319209 0.557343 -1.634640 H 1.915587 -0.495567 -1.746985 H 3.364516 0.463606 -1.277770 H 1.715244 0.923717 -0.832870 Methanol-30water-NPT-pos-1_09288 FINAL SINGLE POINT ENERGY -115.607887462783 Magnitude (Debye) : 1.76085 O 2.272894 1.415814 -2.780665 H 1.525198 1.148019 -3.327255 C 2.321058 0.562638 -1.632619 H 1.937971 -0.487086 -1.775578 H 3.362897 0.455545 -1.274372 H 1.704039 0.948742 -0.853426 Methanol-30water-NPT-pos-1_09289 FINAL SINGLE POINT ENERGY -115.609139371581 Magnitude (Debye) : 1.77878 O 2.276214 1.417764 -2.784445 H 1.547197 1.134429 -3.337567 C 2.323222 0.566916 -1.630854 H 1.965384 -0.467007 -1.808857 H 3.356512 0.448914 -1.273515 H 1.690523 0.978851 -0.867105 Methanol-30water-NPT-pos-1_09290 FINAL SINGLE POINT ENERGY -115.609256217697 Magnitude (Debye) : 1.80154 O 2.280050 1.419740 -2.788111 H 1.564534 1.117175 -3.349981 C 2.325568 0.570612 -1.629424 H 1.994649 -0.439552 -1.845368 H 3.347358 0.444797 -1.274010 H 1.676608 1.011023 -0.875452 Methanol-30water-NPT-pos-1_09291 FINAL SINGLE POINT ENERGY -115.607675575072 Magnitude (Debye) : 1.82212 O 2.284407 1.421800 -2.791657 H 1.577487 1.096433 -3.364242 C 2.327828 0.574411 -1.628276 H 2.021840 -0.411386 -1.884129 H 3.338510 0.444024 -1.274235 H 1.665182 1.041422 -0.881292 Methanol-30water-NPT-pos-1_09292 FINAL SINGLE POINT ENERGY -115.605291659046 Magnitude (Debye) : 1.83489 O 2.289135 1.423944 -2.795174 H 1.588449 1.073426 -3.378326 C 2.329718 0.579020 -1.627322 H 2.043282 -0.389591 -1.924533 H 3.333157 0.447099 -1.272563 H 1.658798 1.066386 -0.887260 Methanol-30water-NPT-pos-1_09293 FINAL SINGLE POINT ENERGY -115.603557869137 Magnitude (Debye) : 1.83778 O 2.294038 1.426154 -2.798801 H 1.600508 1.049985 -3.389575 C 2.331048 0.584842 -1.626556 H 2.056792 -0.378363 -1.965567 H 3.333321 0.454194 -1.267900 H 1.658750 1.083257 -0.894856 Methanol-30water-NPT-pos-1_09294 FINAL SINGLE POINT ENERGY -115.602793982706 Magnitude (Debye) : 1.83273 O 2.298975 1.428422 -2.802669 H 1.616030 1.027860 -3.395987 C 2.331801 0.591769 -1.626139 H 2.062336 -0.376798 -2.004851 H 3.338891 0.465195 -1.260119 H 1.664678 1.090858 -0.904083 Methanol-30water-NPT-pos-1_09295 FINAL SINGLE POINT ENERGY -115.602263766336 Magnitude (Debye) : 1.82464 O 2.303903 1.430781 -2.806842 H 1.635892 1.008173 -3.397014 C 2.332178 0.599273 -1.626402 H 2.061555 -0.380051 -2.038666 H 3.347644 0.479749 -1.250095 H 1.674566 1.089644 -0.913444 Methanol-30water-NPT-pos-1_09296 FINAL SINGLE POINT ENERGY -115.601565210082 Magnitude (Debye) : 1.81937 O 2.308884 1.433309 -2.811299 H 1.659331 0.991095 -3.393800 C 2.332570 0.606683 -1.627749 H 2.056729 -0.382434 -2.063100 H 3.356259 0.497288 -1.239339 H 1.685078 1.081518 -0.920244 Methanol-30water-NPT-pos-1_09297 FINAL SINGLE POINT ENERGY -115.601187100891 Magnitude (Debye) : 1.82164 O 2.314053 1.436126 -2.815932 H 1.684227 0.975831 -3.388934 C 2.333441 0.613431 -1.630538 H 2.050003 -0.379757 -2.075249 H 3.361603 0.517048 -1.229468 H 1.692409 1.069194 -0.921422 Methanol-30water-NPT-pos-1_09298 FINAL SINGLE POINT ENERGY -115.601877569590 Magnitude (Debye) : 1.83363 O 2.319567 1.439372 -2.820585 H 1.707878 0.960983 -3.385677 C 2.335149 0.619212 -1.634938 H 2.043013 -0.370268 -2.073854 H 3.361693 0.538126 -1.221768 H 1.693705 1.055100 -0.915006 Methanol-30water-NPT-pos-1_09299 FINAL SINGLE POINT ENERGY -115.603513413259 Magnitude (Debye) : 1.85441 O 2.325504 1.443136 -2.825109 H 1.728215 0.945393 -3.386738 C 2.337785 0.624065 -1.640800 H 2.036701 -0.354856 -2.059478 H 3.356145 0.559572 -1.216910 H 1.688429 1.040435 -0.901561 Methanol-30water-NPT-pos-1_09300 FINAL SINGLE POINT ENERGY -115.604863039624 Magnitude (Debye) : 1.87999 O 2.331795 1.447397 -2.829424 H 1.744901 0.929120 -3.393096 C 2.341144 0.628359 -1.647651 H 2.031208 -0.336964 -2.034415 H 3.346230 0.580487 -1.214815 H 1.678553 1.025154 -0.884393 Methanol-30water-NPT-pos-1_09301 FINAL SINGLE POINT ENERGY -115.604895468457 Magnitude (Debye) : 1.90416 O 2.338233 1.451998 -2.833552 H 1.759455 0.913769 -3.403776 C 2.344837 0.632666 -1.654837 H 2.025908 -0.322061 -2.002295 H 3.334615 0.600114 -1.214690 H 1.667396 1.008854 -0.868205 Methanol-30water-NPT-pos-1_09302 FINAL SINGLE POINT ENERGY -115.604057798278 Magnitude (Debye) : 1.92032 O 2.344559 1.456708 -2.837581 H 1.774267 0.901821 -3.416704 C 2.348446 0.637563 -1.661732 H 2.019853 -0.316035 -1.967199 H 3.324732 0.617898 -1.215267 H 1.658142 0.991648 -0.857347 Methanol-30water-NPT-pos-1_09303 FINAL SINGLE POINT ENERGY -115.603659522488 Magnitude (Debye) : 1.92367 O 2.350561 1.461301 -2.841617 H 1.791378 0.895526 -3.429907 C 2.351623 0.643370 -1.667913 H 2.012742 -0.322350 -1.932457 H 3.319728 0.633482 -1.215284 H 1.652872 0.974506 -0.854676 Methanol-30water-NPT-pos-1_09304 FINAL SINGLE POINT ENERGY -115.604068369400 Magnitude (Debye) : 1.91277 O 2.356133 1.465617 -2.845728 H 1.811725 0.896066 -3.442361 C 2.354139 0.649956 -1.673196 H 2.005818 -0.339704 -1.900012 H 3.321261 0.646649 -1.214078 H 1.652199 0.959167 -0.861130 Methanol-30water-NPT-pos-1_09305 FINAL SINGLE POINT ENERGY -115.604512805654 Magnitude (Debye) : 1.89040 O 2.361281 1.469594 -2.849916 H 1.834921 0.903167 -3.454349 C 2.355957 0.656809 -1.677572 H 2.001687 -0.362588 -1.870862 H 3.328788 0.657275 -1.211958 H 1.655234 0.947870 -0.875717 Methanol-30water-NPT-pos-1_09306 FINAL SINGLE POINT ENERGY -115.604362047558 Magnitude (Debye) : 1.86313 O 2.366113 1.473264 -2.854111 H 1.859436 0.915167 -3.467398 C 2.357275 0.663285 -1.681131 H 2.003184 -0.384146 -1.845836 H 3.339853 0.665330 -1.210067 H 1.659757 0.943026 -0.895740 Methanol-30water-NPT-pos-1_09307 FINAL SINGLE POINT ENERGY -115.603968353475 Magnitude (Debye) : 1.83906 O 2.370787 1.476726 -2.858192 H 1.883159 0.929540 -3.483751 C 2.358478 0.668831 -1.684029 H 2.012313 -0.398720 -1.825881 H 3.351148 0.670938 -1.209821 H 1.662714 0.946827 -0.917382 Methanol-30water-NPT-pos-1_09308 FINAL SINGLE POINT ENERGY -115.604317366690 Magnitude (Debye) : 1.82437 O 2.375440 1.480074 -2.862035 H 1.904305 0.943921 -3.505306 C 2.359984 0.673115 -1.686446 H 2.029745 -0.403033 -1.811946 H 3.359686 0.674437 -1.212289 H 1.661209 0.960754 -0.936879 Methanol-30water-NPT-pos-1_09309 FINAL SINGLE POINT ENERGY -115.605808278039 Magnitude (Debye) : 1.82041 O 2.380123 1.483320 -2.865584 H 1.922286 0.957187 -3.532354 C 2.362057 0.676082 -1.688496 H 2.054716 -0.396504 -1.804782 H 3.363617 0.676416 -1.217783 H 1.653903 0.985006 -0.952067 Methanol-30water-NPT-pos-1_09310 FINAL SINGLE POINT ENERGY -115.607475066059 Magnitude (Debye) : 1.82300 O 2.384787 1.486384 -2.868897 H 1.937931 0.969808 -3.562963 C 2.364696 0.677992 -1.690172 H 2.085123 -0.381313 -1.804859 H 3.362643 0.677710 -1.225709 H 1.641977 1.018080 -0.963356 Methanol-30water-NPT-pos-1_09311 FINAL SINGLE POINT ENERGY -115.607908111477 Magnitude (Debye) : 1.82433 O 2.389341 1.489138 -2.872132 H 1.952857 0.983182 -3.593632 C 2.367662 0.679414 -1.691381 H 2.117794 -0.362271 -1.812380 H 3.358102 0.679333 -1.234650 H 1.628753 1.056872 -0.973232 Methanol-30water-NPT-pos-1_09312 FINAL SINGLE POINT ENERGY -115.606948474986 Magnitude (Debye) : 1.81666 O 2.393729 1.491494 -2.875485 H 1.968561 0.998535 -3.620694 C 2.370599 0.681115 -1.692056 H 2.149058 -0.345974 -1.827327 H 3.352642 0.682347 -1.242646 H 1.618230 1.097340 -0.984731 Methanol-30water-NPT-pos-1_09313 FINAL SINGLE POINT ENERGY -115.605891044332 Magnitude (Debye) : 1.79578 O 2.397971 1.493447 -2.879115 H 1.985806 1.016151 -3.641610 C 2.373166 0.683822 -1.692233 H 2.175672 -0.338452 -1.849363 H 3.349351 0.687666 -1.247699 H 1.613614 1.135396 -1.000084 Methanol-30water-NPT-pos-1_09314 FINAL SINGLE POINT ENERGY -115.605789194067 Magnitude (Debye) : 1.76256 O 2.402170 1.495090 -2.883096 H 2.004399 1.035111 -3.655670 C 2.375135 0.687898 -1.692079 H 2.195738 -0.341849 -1.877471 H 3.350472 0.695829 -1.248416 H 1.616431 1.167664 -1.020013 Methanol-30water-NPT-pos-1_09315 FINAL SINGLE POINT ENERGY -115.606015932022 Magnitude (Debye) : 1.72268 O 2.406490 1.496598 -2.887393 H 2.023269 1.053443 -3.664133 C 2.376489 0.693193 -1.691892 H 2.208949 -0.352888 -1.909582 H 3.356270 0.706865 -1.244547 H 1.626196 1.192013 -1.043560 Methanol-30water-NPT-pos-1_09316 FINAL SINGLE POINT ENERGY -115.605350301776 Magnitude (Debye) : 1.68486 O 2.411128 1.498188 -2.891878 H 2.040788 1.068555 -3.669790 C 2.377470 0.699181 -1.692066 H 2.216050 -0.364864 -1.942723 H 3.364852 0.720293 -1.237049 H 1.640404 1.207875 -1.068174 Methanol-30water-NPT-pos-1_09317 FINAL SINGLE POINT ENERGY -115.603701886403 Magnitude (Debye) : 1.65774 O 2.416254 1.500074 -2.896390 H 2.055348 1.077962 -3.675803 C 2.378535 0.705229 -1.693041 H 2.218156 -0.371043 -1.973676 H 3.373049 0.735264 -1.227662 H 1.654875 1.216283 -1.090096 Methanol-30water-NPT-pos-1_09318 FINAL SINGLE POINT ENERGY -115.602262125579 Magnitude (Debye) : 1.64672 O 2.421958 1.502398 -2.900826 H 2.066071 1.080147 -3.684022 C 2.380191 0.710799 -1.695216 H 2.216331 -0.366910 -1.999669 H 3.377704 0.750760 -1.218258 H 1.664698 1.219378 -1.105236 Methanol-30water-NPT-pos-1_09319 FINAL SINGLE POINT ENERGY -115.602241092658 Magnitude (Debye) : 1.65278 O 2.428218 1.505191 -2.905207 H 2.073233 1.075125 -3.693799 C 2.382783 0.715598 -1.698846 H 2.211408 -0.350989 -2.018813 H 3.376689 0.765794 -1.210315 H 1.665986 1.219218 -1.110653 Methanol-30water-NPT-pos-1_09320 FINAL SINGLE POINT ENERGY -115.603516904730 Magnitude (Debye) : 1.67323 O 2.434923 1.508390 -2.909672 H 2.078072 1.064292 -3.702330 C 2.386329 0.719692 -1.703930 H 2.203912 -0.324971 -2.030361 H 3.369448 0.779551 -1.204602 H 1.657751 1.216453 -1.106065 Methanol-30water-NPT-pos-1_09321 FINAL SINGLE POINT ENERGY -115.604790811123 Magnitude (Debye) : 1.70299 O 2.441942 1.511892 -2.914404 H 2.082131 1.049693 -3.706241 C 2.390494 0.723526 -1.710205 H 2.193995 -0.293584 -2.034854 H 3.357121 0.791480 -1.201067 H 1.642392 1.210059 -1.094164 Methanol-30water-NPT-pos-1_09322 FINAL SINGLE POINT ENERGY -115.605147808417 Magnitude (Debye) : 1.73586 O 2.449170 1.515601 -2.919547 H 2.086637 1.033266 -3.703172 C 2.394740 0.727792 -1.717241 H 2.181425 -0.263974 -2.034058 H 3.342314 0.801314 -1.198884 H 1.624326 1.198401 -1.079415 Methanol-30water-NPT-pos-1_09323 FINAL SINGLE POINT ENERGY -115.605132784833 Magnitude (Debye) : 1.76591 O 2.456553 1.519456 -2.925154 H 2.092174 1.016365 -3.692621 C 2.398517 0.733183 -1.724601 H 2.165808 -0.243842 -2.030407 H 3.328471 0.808999 -1.196723 H 1.608047 1.180522 -1.066377 Methanol-30water-NPT-pos-1_09324 FINAL SINGLE POINT ENERGY -115.605817406485 Magnitude (Debye) : 1.78897 O 2.464083 1.523433 -2.931171 H 2.098614 0.999564 -3.676054 C 2.401384 0.740080 -1.731970 H 2.147286 -0.238093 -2.025898 H 3.318819 0.814552 -1.193290 H 1.596805 1.156775 -1.058537 Methanol-30water-NPT-pos-1_09325 FINAL SINGLE POINT ENERGY -115.607001508481 Magnitude (Debye) : 1.80386 O 2.471780 1.527538 -2.937457 H 2.105252 0.982703 -3.656449 C 2.403066 0.748331 -1.739209 H 2.127365 -0.246039 -2.021179 H 3.315166 0.817900 -1.188026 H 1.592045 1.128835 -1.057780 Methanol-30water-NPT-pos-1_09326 FINAL SINGLE POINT ENERGY -115.607416766669 Magnitude (Debye) : 1.81313 O 2.479658 1.531771 -2.943821 H 2.111141 0.965260 -3.637371 C 2.403495 0.757319 -1.746289 H 2.108932 -0.262016 -2.015811 H 3.317167 0.818834 -1.181578 H 1.593266 1.099433 -1.064227 Methanol-30water-NPT-pos-1_09327 FINAL SINGLE POINT ENERGY -115.606345383273 Magnitude (Debye) : 1.82209 O 2.487689 1.536088 -2.950091 H 2.115602 0.947057 -3.621771 C 2.402844 0.766246 -1.753210 H 2.095320 -0.278723 -2.009251 H 3.322586 0.817130 -1.175660 H 1.598140 1.071971 -1.076293 Methanol-30water-NPT-pos-1_09328 FINAL SINGLE POINT ENERGY -115.604255645821 Magnitude (Debye) : 1.83619 O 2.495775 1.540363 -2.956170 H 2.118666 0.928960 -3.611089 C 2.401480 0.774386 -1.759970 H 2.089269 -0.290126 -2.001518 H 3.328341 0.812751 -1.172381 H 1.602956 1.050037 -1.091045 Methanol-30water-NPT-pos-1_09329 FINAL SINGLE POINT ENERGY -115.602383506087 Magnitude (Debye) : 1.85826 O 2.503770 1.544392 -2.962050 H 2.121120 0.913011 -3.605222 C 2.399848 0.781219 -1.766570 H 2.092354 -0.292700 -1.993281 H 3.331664 0.805987 -1.173462 H 1.603647 1.036789 -1.105076 Methanol-30water-NPT-pos-1_09330 FINAL SINGLE POINT ENERGY -115.601826619367 Magnitude (Debye) : 1.88709 O 2.511521 1.547953 -2.967791 H 2.124127 0.901800 -3.603287 C 2.398310 0.786492 -1.772981 H 2.104802 -0.285627 -1.985693 H 3.330902 0.797516 -1.179682 H 1.597424 1.034317 -1.115899 Methanol-30water-NPT-pos-1_09331 FINAL SINGLE POINT ENERGY -115.602628315972 Magnitude (Debye) : 1.91726 O 2.518921 1.550872 -2.973467 H 2.128688 0.897529 -3.604508 C 2.397007 0.790255 -1.779088 H 2.125486 -0.270687 -1.980193 H 3.325894 0.788379 -1.190627 H 1.584241 1.043180 -1.123182 Methanol-30water-NPT-pos-1_09332 FINAL SINGLE POINT ENERGY -115.603769172719 Magnitude (Debye) : 1.94081 O 2.525927 1.553067 -2.979125 H 2.135260 0.901273 -3.608775 C 2.395829 0.792852 -1.784705 H 2.152029 -0.252076 -1.978344 H 3.318008 0.779898 -1.204700 H 1.566937 1.062363 -1.128844 Methanol-30water-NPT-pos-1_09333 FINAL SINGLE POINT ENERGY -115.604395685755 Magnitude (Debye) : 1.95014 O 2.532567 1.554571 -2.984765 H 2.143623 0.912680 -3.616788 C 2.394518 0.794858 -1.789656 H 2.181168 -0.235790 -1.981652 H 3.309836 0.773528 -1.219409 H 1.549914 1.089612 -1.135947 Methanol-30water-NPT-pos-1_09334 FINAL SINGLE POINT ENERGY -115.604795843227 Magnitude (Debye) : 1.94076 O 2.538924 1.555505 -2.990342 H 2.152971 0.930144 -3.629827 C 2.392798 0.796902 -1.793861 H 2.209487 -0.227888 -1.991219 H 3.304385 0.770645 -1.231986 H 1.537421 1.121975 -1.147326 Methanol-30water-NPT-pos-1_09335 FINAL SINGLE POINT ENERGY -115.605730803054 Magnitude (Debye) : 1.91258 O 2.545095 1.556038 -2.995783 H 2.162251 0.951423 -3.649197 C 2.390482 0.799405 -1.797375 H 2.234320 -0.231576 -2.007210 H 3.303839 0.772319 -1.240262 H 1.532334 1.156355 -1.164691 Methanol-30water-NPT-pos-1_09336 FINAL SINGLE POINT ENERGY -115.606988067440 Magnitude (Debye) : 1.86982 O 2.551155 1.556314 -3.001023 H 2.170658 0.974548 -3.675407 C 2.387565 0.802367 -1.800376 H 2.254204 -0.245107 -2.028403 H 3.308394 0.779129 -1.243452 H 1.535555 1.190007 -1.188236 Methanol-30water-NPT-pos-1_09337 FINAL SINGLE POINT ENERGY -115.607406037728 Magnitude (Debye) : 1.81988 O 2.557118 1.556407 -3.006065 H 2.178074 0.998544 -3.707401 C 2.384273 0.805423 -1.803133 H 2.268618 -0.262680 -2.052321 H 3.316004 0.791084 -1.242323 H 1.545838 1.220943 -1.216577 Methanol-30water-NPT-pos-1_09338 FINAL SINGLE POINT ENERGY -115.606326973156 Magnitude (Debye) : 1.77093 O 2.562951 1.556323 -3.011002 H 2.185142 1.023459 -3.742444 C 2.381043 0.808066 -1.805975 H 2.277483 -0.277443 -2.075926 H 3.323256 0.807653 -1.238679 H 1.559954 1.248224 -1.246966 Methanol-30water-NPT-pos-1_09339 FINAL SINGLE POINT ENERGY -115.604374806908 Magnitude (Debye) : 1.72923 O 2.568616 1.556051 -3.016013 H 2.192904 1.049734 -3.776857 C 2.378407 0.809852 -1.809258 H 2.280880 -0.284007 -2.096378 H 3.326715 0.827880 -1.234552 H 1.573344 1.271965 -1.275840 Methanol-30water-NPT-pos-1_09340 FINAL SINGLE POINT ENERGY -115.602957347471 Magnitude (Debye) : 1.69738 O 2.574110 1.555618 -3.021293 H 2.202256 1.077433 -3.807164 C 2.376826 0.810531 -1.813292 H 2.278968 -0.279595 -2.111544 H 3.324005 0.850549 -1.231542 H 1.581439 1.292861 -1.299821 Methanol-30water-NPT-pos-1_09341 FINAL SINGLE POINT ENERGY -115.602936456395 Magnitude (Debye) : 1.67478 O 2.579478 1.555106 -3.026991 H 2.213542 1.105808 -3.831068 C 2.376507 0.810139 -1.818264 H 2.271974 -0.264358 -2.120265 H 3.314357 0.874373 -1.230438 H 1.581433 1.311218 -1.316925 Methanol-30water-NPT-pos-1_09342 FINAL SINGLE POINT ENERGY -115.603744764102 Magnitude (Debye) : 1.65920 O 2.584818 1.554656 -3.033166 H 2.226381 1.133281 -3.847996 C 2.377303 0.809064 -1.824179 H 2.260145 -0.241417 -2.122511 H 3.298728 0.898164 -1.231084 H 1.573438 1.326162 -1.327251 Methanol-30water-NPT-pos-1_09343 FINAL SINGLE POINT ENERGY -115.604092567850 Magnitude (Debye) : 1.64818 O 2.590259 1.554440 -3.039767 H 2.239747 1.157688 -3.859173 C 2.378777 0.808009 -1.830889 H 2.243683 -0.216644 -2.119391 H 3.279568 0.920959 -1.232443 H 1.560074 1.335780 -1.332631 Methanol-30water-NPT-pos-1_09344 FINAL SINGLE POINT ENERGY -115.603677300424 Magnitude (Debye) : 1.63975 O 2.595932 1.554633 -3.046649 H 2.252193 1.176694 -3.867153 C 2.380363 0.807831 -1.838177 H 2.222716 -0.197562 -2.112844 H 3.260212 0.942060 -1.232891 H 1.544960 1.338063 -1.335607 Methanol-30water-NPT-pos-1_09345 FINAL SINGLE POINT ENERGY -115.603599165580 Magnitude (Debye) : 1.63285 O 2.601927 1.555358 -3.053618 H 2.262290 1.188333 -3.874766 C 2.381535 0.809230 -1.845844 H 2.197547 -0.190593 -2.104803 H 3.243880 0.960942 -1.230811 H 1.531266 1.331828 -1.338514 Methanol-30water-NPT-pos-1_09346 FINAL SINGLE POINT ENERGY -115.604566469758 Magnitude (Debye) : 1.62748 O 2.608252 1.556649 -3.060511 H 2.269185 1.191568 -3.883726 C 2.381899 0.812437 -1.853762 H 2.169280 -0.197496 -2.096193 H 3.232565 0.977052 -1.225347 H 1.520914 1.317167 -1.342972 Methanol-30water-NPT-pos-1_09347 FINAL SINGLE POINT ENERGY -115.605699968511 Magnitude (Debye) : 1.62493 O 2.614824 1.558434 -3.067271 H 2.272977 1.186617 -3.893685 C 2.381236 0.817117 -1.861861 H 2.140315 -0.214194 -2.086767 H 3.226352 0.989660 -1.216962 H 1.514310 1.295487 -1.349709 Methanol-30water-NPT-pos-1_09348 FINAL SINGLE POINT ENERGY -115.605843188144 Magnitude (Debye) : 1.62790 O 2.621493 1.560557 -3.073949 H 2.274636 1.174799 -3.902498 C 2.379526 0.822595 -1.870066 H 2.114009 -0.233369 -2.075949 H 3.223608 0.997907 -1.207387 H 1.510392 1.269305 -1.358552 Methanol-30water-NPT-pos-1_09349 FINAL SINGLE POINT ENERGY -115.605029616960 Magnitude (Debye) : 1.63969 O 2.628091 1.562821 -3.080652 H 2.275517 1.158030 -3.907463 C 2.376933 0.828159 -1.878275 H 2.093767 -0.248042 -2.063674 H 3.221850 1.001062 -1.198993 H 1.506932 1.241887 -1.368577 Methanol-30water-NPT-pos-1_09350 FINAL SINGLE POINT ENERGY -115.604269914445 Magnitude (Debye) : 1.66288 O 2.634469 1.565029 -3.087464 H 2.276841 1.138264 -3.906606 C 2.373738 0.833249 -1.886372 H 2.082270 -0.253606 -2.050652 H 3.218735 0.998795 -1.193980 H 1.501204 1.216692 -1.378467 Methanol-30water-NPT-pos-1_09351 FINAL SINGLE POINT ENERGY -115.604466644396 Magnitude (Debye) : 1.69790 O 2.640522 1.567017 -3.094402 H 2.279364 1.117083 -3.899409 C 2.370219 0.837540 -1.894238 H 2.081075 -0.248396 -2.038228 H 3.212756 0.991349 -1.193736 H 1.491040 1.196705 -1.387114 Methanol-30water-NPT-pos-1_09352 FINAL SINGLE POINT ENERGY -115.605593066695 Magnitude (Debye) : 1.74221 O 2.646188 1.568670 -3.101407 H 2.283267 1.095496 -3.886934 C 2.366547 0.840979 -1.901747 H 2.090427 -0.233671 -2.028131 H 3.203579 0.979595 -1.198497 H 1.475924 1.183873 -1.394237 Methanol-30water-NPT-pos-1_09353 FINAL SINGLE POINT ENERGY -115.606699750804 Magnitude (Debye) : 1.79019 O 2.651444 1.569926 -3.108354 H 2.288205 1.073929 -3.871504 C 2.362729 0.843797 -1.908768 H 2.109207 -0.213480 -2.022251 H 3.192107 0.964980 -1.207253 H 1.457394 1.178874 -1.400609 Methanol-30water-NPT-pos-1_09354 FINAL SINGLE POINT ENERGY -115.606940603244 Magnitude (Debye) : 1.83442 O 2.656286 1.570756 -3.115082 H 2.293526 1.052401 -3.856029 C 2.358648 0.846459 -1.915184 H 2.135071 -0.194203 -2.022392 H 3.180271 0.949380 -1.217912 H 1.438465 1.181257 -1.407719 Methanol-30water-NPT-pos-1_09355 FINAL SINGLE POINT ENERGY -115.606613988265 Magnitude (Debye) : 1.86791 O 2.660700 1.571145 -3.121427 H 2.298603 1.030929 -3.843141 C 2.354141 0.849531 -1.920919 H 2.164999 -0.183023 -2.029980 H 3.170489 0.934834 -1.227804 H 1.422472 1.189760 -1.417153 Methanol-30water-NPT-pos-1_09356 FINAL SINGLE POINT ENERGY -115.606748704801 Magnitude (Debye) : 1.88599 O 2.664652 1.571053 -3.127276 H 2.303183 1.009979 -3.834472 C 2.349078 0.853410 -1.925955 H 2.196219 -0.184790 -2.045677 H 3.164772 0.923203 -1.234526 H 1.412032 1.202662 -1.430060 Methanol-30water-NPT-pos-1_09357 FINAL SINGLE POINT ENERGY -115.607411081047 Magnitude (Debye) : 1.88741 O 2.668092 1.570413 -3.132600 H 2.307544 0.990686 -3.830383 C 2.343465 0.858066 -1.930329 H 2.226857 -0.198881 -2.068991 H 3.163759 0.915865 -1.236854 H 1.408352 1.218147 -1.446829 Methanol-30water-NPT-pos-1_09358 FINAL SINGLE POINT ENERGY -115.607519931721 Magnitude (Debye) : 1.87488 O 2.670978 1.569146 -3.137442 H 2.312323 0.974626 -3.830297 C 2.337537 0.863025 -1.934133 H 2.255723 -0.219261 -2.098148 H 3.166277 0.913575 -1.235181 H 1.410906 1.234651 -1.466954 Methanol-30water-NPT-pos-1_09359 FINAL SINGLE POINT ENERGY -115.606433958979 Magnitude (Debye) : 1.85435 O 2.673294 1.567193 -3.141881 H 2.318169 0.963279 -3.833320 C 2.331766 0.867625 -1.937514 H 2.281733 -0.237811 -2.130433 H 3.169793 0.916532 -1.231167 H 1.417441 1.251145 -1.489059 Methanol-30water-NPT-pos-1_09360 FINAL SINGLE POINT ENERGY -115.604743319466 Magnitude (Debye) : 1.83253 O 2.675065 1.564551 -3.146000 H 2.325428 0.957510 -3.838790 C 2.326769 0.871273 -1.940673 H 2.303679 -0.247670 -2.162781 H 3.171417 0.924519 -1.226906 H 1.424428 1.267220 -1.511155 Methanol-30water-NPT-pos-1_09361 FINAL SINGLE POINT ENERGY -115.603622389330 Magnitude (Debye) : 1.81432 O 2.676371 1.561294 -3.149875 H 2.333998 0.957330 -3.846505 C 2.323125 0.873585 -1.943834 H 2.320362 -0.244839 -2.192323 H 3.168857 0.937053 -1.224135 H 1.428112 1.282850 -1.531196 Methanol-30water-NPT-pos-1_09362 FINAL SINGLE POINT ENERGY -115.603756051516 Magnitude (Debye) : 1.80132 O 2.677328 1.557563 -3.153561 H 2.343365 0.961969 -3.856646 C 2.321189 0.874462 -1.947183 H 2.330777 -0.228596 -2.216762 H 3.160995 0.953500 -1.223759 H 1.425979 1.297841 -1.547800 Methanol-30water-NPT-pos-1_09363 FINAL SINGLE POINT ENERGY -115.604667910893 Magnitude (Debye) : 1.79199 O 2.678067 1.553552 -3.157102 H 2.352747 0.970183 -3.869499 C 2.320962 0.874125 -1.950810 H 2.334267 -0.201569 -2.234661 H 3.148069 0.973170 -1.225664 H 1.417864 1.311300 -1.560729 Methanol-30water-NPT-pos-1_09364 FINAL SINGLE POINT ENERGY -115.605100755267 Magnitude (Debye) : 1.78277 O 2.678711 1.549467 -3.160534 H 2.361305 0.980641 -3.885102 C 2.322094 0.873123 -1.954689 H 2.330607 -0.169733 -2.245678 H 3.131574 0.995390 -1.228774 H 1.405879 1.321621 -1.570791 Methanol-30water-NPT-pos-1_09365 FINAL SINGLE POINT ENERGY -115.604447185631 Magnitude (Debye) : 1.76977 O 2.679359 1.545494 -3.163907 H 2.368328 0.992270 -3.902957 C 2.324018 0.872253 -1.958702 H 2.320030 -0.141902 -2.250646 H 3.113877 1.019535 -1.231348 H 1.393235 1.327025 -1.579281 Methanol-30water-NPT-pos-1_09366 FINAL SINGLE POINT ENERGY -115.603757512859 Magnitude (Debye) : 1.75046 O 2.680093 1.541778 -3.167305 H 2.373345 1.004388 -3.921930 C 2.326152 0.872346 -1.962699 H 2.303167 -0.127505 -2.251101 H 3.097543 1.044981 -1.231552 H 1.382888 1.326239 -1.587411 Methanol-30water-NPT-pos-1_09367 FINAL SINGLE POINT ENERGY -115.604443483587 Magnitude (Debye) : 1.72453 O 2.680981 1.538412 -3.170839 H 2.376087 1.016621 -3.940464 C 2.328056 0.873892 -1.966590 H 2.281014 -0.132093 -2.248000 H 3.084507 1.070952 -1.228217 H 1.376625 1.318920 -1.595962 Methanol-30water-NPT-pos-1_09368 FINAL SINGLE POINT ENERGY -115.605994007667 Magnitude (Debye) : 1.69392 O 2.682078 1.535441 -3.174617 H 2.376356 1.028669 -3.956964 C 2.329504 0.876746 -1.970397 H 2.255163 -0.153590 -2.240658 H 3.075442 1.096356 -1.221436 H 1.374703 1.305762 -1.605163 Methanol-30water-NPT-pos-1_09369 FINAL SINGLE POINT ENERGY -115.606753837468 Magnitude (Debye) : 1.66293 O 2.683430 1.532873 -3.178720 H 2.373903 1.040097 -3.970192 C 2.330470 0.880238 -1.974201 H 2.228016 -0.183629 -2.227340 H 3.069707 1.119790 -1.212634 H 1.375871 1.288396 -1.614713 Methanol-30water-NPT-pos-1_09370 FINAL SINGLE POINT ENERGY -115.606250721039 Magnitude (Debye) : 1.63803 O 2.685076 1.530694 -3.183186 H 2.368393 1.050278 -3.979478 C 2.331068 0.883576 -1.978035 H 2.202523 -0.212381 -2.206770 H 3.065844 1.139768 -1.204058 H 1.377733 1.269121 -1.623899 Methanol-30water-NPT-pos-1_09371 FINAL SINGLE POINT ENERGY -115.605376668756 Magnitude (Debye) : 1.62603 O 2.687040 1.528878 -3.188006 H 2.359451 1.058503 -3.984714 C 2.331477 0.886131 -1.981845 H 2.181619 -0.232156 -2.178966 H 3.062258 1.155036 -1.198012 H 1.377485 1.250490 -1.631856 Methanol-30water-NPT-pos-1_09372 FINAL SINGLE POINT ENERGY -115.605240008321 Magnitude (Debye) : 1.63137 O 2.689326 1.527384 -3.193130 H 2.346757 1.064182 -3.986163 C 2.331831 0.887551 -1.985510 H 2.167741 -0.238648 -2.145210 H 3.057774 1.164847 -1.196180 H 1.372991 1.234792 -1.637929 Methanol-30water-NPT-pos-1_09373 FINAL SINGLE POINT ENERGY -115.606149182646 Magnitude (Debye) : 1.65412 O 2.691903 1.526146 -3.198476 H 2.330160 1.067026 -3.984202 C 2.332126 0.887778 -1.988864 H 2.162520 -0.231034 -2.107686 H 3.051950 1.169135 -1.199216 H 1.363785 1.223630 -1.642017 Methanol-30water-NPT-pos-1_09374 FINAL SINGLE POINT ENERGY -115.607379092691 Magnitude (Debye) : 1.68960 O 2.694712 1.525073 -3.203943 H 2.309774 1.067146 -3.979136 C 2.332197 0.887043 -1.991732 H 2.166592 -0.211889 -2.069100 H 3.045204 1.168586 -1.206573 H 1.351388 1.217768 -1.644664 Methanol-30water-NPT-pos-1_09375 FINAL SINGLE POINT ENERGY -115.607783004722 Magnitude (Debye) : 1.72997 O 2.697669 1.524051 -3.209438 H 2.286007 1.065034 -3.971149 C 2.331794 0.885854 -1.993981 H 2.179490 -0.187126 -2.032309 H 3.038767 1.164632 -1.216582 H 1.338686 1.217251 -1.646835 Methanol-30water-NPT-pos-1_09376 FINAL SINGLE POINT ENERGY -115.606998018809 Magnitude (Debye) : 1.76716 O 2.700680 1.522959 -3.214883 H 2.259529 1.061431 -3.960394 C 2.330692 0.884942 -1.995568 H 2.199749 -0.165394 -1.999900 H 3.034432 1.159280 -1.226801 H 1.328843 1.221605 -1.649549 Methanol-30water-NPT-pos-1_09377 FINAL SINGLE POINT ENERGY -115.606173678185 Magnitude (Debye) : 1.79574 O 2.703651 1.521673 -3.220216 H 2.231201 1.057153 -3.947131 C 2.328776 0.885071 -1.996535 H 2.225411 -0.155676 -1.973786 H 3.033992 1.154737 -1.234730 H 1.324333 1.230001 -1.653564 Methanol-30water-NPT-pos-1_09378 FINAL SINGLE POINT ENERGY -115.606553285190 Magnitude (Debye) : 1.81399 O 2.706486 1.520082 -3.225379 H 2.201990 1.052944 -3.931831 C 2.326095 0.886700 -1.996960 H 2.254765 -0.162785 -1.955099 H 3.038453 1.152852 -1.238735 H 1.326343 1.241387 -1.659211 Methanol-30water-NPT-pos-1_09379 FINAL SINGLE POINT ENERGY -115.607446242317 Magnitude (Debye) : 1.82341 O 2.709095 1.518091 -3.230319 H 2.172916 1.049411 -3.915165 C 2.322902 0.889711 -1.996874 H 2.286593 -0.184031 -1.944475 H 3.047404 1.154636 -1.238750 H 1.334483 1.254668 -1.666306 Methanol-30water-NPT-pos-1_09380 FINAL SINGLE POINT ENERGY -115.607304115676 Magnitude (Debye) : 1.82778 O 2.711388 1.515627 -3.234978 H 2.145013 1.047063 -3.897899 C 2.319693 0.893545 -1.996242 H 2.319688 -0.210967 -1.942224 H 3.058991 1.160155 -1.236232 H 1.346757 1.268927 -1.674145 Methanol-30water-NPT-pos-1_09381 FINAL SINGLE POINT ENERGY -115.605826697470 Magnitude (Debye) : 1.83154 O 2.713279 1.512647 -3.239295 H 2.119285 1.046360 -3.880772 C 2.317143 0.897544 -1.995020 H 2.352464 -0.234098 -1.948169 H 3.070576 1.168794 -1.233416 H 1.359918 1.283589 -1.681608 Methanol-30water-NPT-pos-1_09382 FINAL SINGLE POINT ENERGY -115.604135630288 Magnitude (Debye) : 1.83775 O 2.714687 1.509137 -3.243200 H 2.096604 1.047707 -3.864444 C 2.315945 0.901203 -1.993212 H 2.383059 -0.246184 -1.961518 H 3.079627 1.179680 -1.232382 H 1.370357 1.298334 -1.687449 Methanol-30water-NPT-pos-1_09383 FINAL SINGLE POINT ENERGY -115.603518087056 Magnitude (Debye) : 1.84709 O 2.715553 1.505120 -3.246618 H 2.077535 1.051361 -3.849543 C 2.316615 0.904259 -1.990884 H 2.409642 -0.243348 -1.980924 H 3.084424 1.192012 -1.234394 H 1.375418 1.312722 -1.690748 Methanol-30water-NPT-pos-1_09384 FINAL SINGLE POINT ENERGY -115.604274806178 Magnitude (Debye) : 1.85812 O 2.715854 1.500667 -3.249467 H 2.062147 1.057298 -3.836774 C 2.319351 0.906724 -1.988148 H 2.430695 -0.225199 -2.004653 H 3.084438 1.205275 -1.239595 H 1.374532 1.325752 -1.691283 Methanol-30water-NPT-pos-1_09385 FINAL SINGLE POINT ENERGY -115.605464785474 Magnitude (Debye) : 1.86795 O 2.715620 1.495900 -3.251676 H 2.049943 1.065100 -3.827021 C 2.324008 0.908891 -1.985158 H 2.445243 -0.194853 -2.030783 H 3.080434 1.219335 -1.246981 H 1.369369 1.335788 -1.689581 Methanol-30water-NPT-pos-1_09386 FINAL SINGLE POINT ENERGY -115.605786770897 Magnitude (Debye) : 1.87314 O 2.714930 1.490994 -3.253202 H 2.039995 1.073987 -3.821277 C 2.330175 0.911309 -1.982103 H 2.453047 -0.158968 -2.057441 H 3.074307 1.234411 -1.254613 H 1.362915 1.340968 -1.686606 Methanol-30water-NPT-pos-1_09387 FINAL SINGLE POINT ENERGY -115.604985338193 Magnitude (Debye) : 1.87065 O 2.713894 1.486158 -3.254047 H 2.031338 1.083032 -3.820361 C 2.337322 0.914695 -1.979181 H 2.454665 -0.127064 -2.083066 H 3.068610 1.250916 -1.260098 H 1.358184 1.339827 -1.683336 Methanol-30water-NPT-pos-1_09388 FINAL SINGLE POINT ENERGY -115.604383822137 Magnitude (Debye) : 1.85887 O 2.712609 1.481602 -3.254273 H 2.023458 1.091449 -3.824533 C 2.344955 0.919706 -1.976560 H 2.451194 -0.108767 -2.106462 H 3.065760 1.269100 -1.261351 H 1.357242 1.331755 -1.680454 Methanol-30water-NPT-pos-1_09389 FINAL SINGLE POINT ENERGY -115.605078410496 Magnitude (Debye) : 1.83807 O 2.711136 1.477506 -3.253994 H 2.016631 1.098801 -3.833215 C 2.352772 0.926566 -1.974355 H 2.443714 -0.108905 -2.126343 H 3.067173 1.288632 -1.257436 H 1.360715 1.317169 -1.678193 Methanol-30water-NPT-pos-1_09390 FINAL SINGLE POINT ENERGY -115.606091127971 Magnitude (Debye) : 1.81021 O 2.709489 1.474008 -3.253355 H 2.011838 1.104989 -3.845018 C 2.360719 0.934847 -1.972647 H 2.433037 -0.124424 -2.140731 H 3.072784 1.308378 -1.249016 H 1.367725 1.297426 -1.676313 Methanol-30water-NPT-pos-1_09391 FINAL SINGLE POINT ENERGY -115.606003331129 Magnitude (Debye) : 1.77815 O 2.707657 1.471201 -3.252498 H 2.010327 1.110078 -3.858079 C 2.368923 0.943690 -1.971482 H 2.420068 -0.146827 -2.147184 H 3.081257 1.326609 -1.238112 H 1.376179 1.274557 -1.674184 Methanol-30water-NPT-pos-1_09392 FINAL SINGLE POINT ENERGY -115.604949307968 Magnitude (Debye) : 1.74508 O 2.705637 1.469143 -3.251536 H 2.013048 1.114079 -3.870545 C 2.377547 0.952204 -1.970833 H 2.406146 -0.167052 -2.143713 H 3.090678 1.341509 -1.227365 H 1.383472 1.250868 -1.670996 Methanol-30water-NPT-pos-1_09393 FINAL SINGLE POINT ENERGY -115.604084095765 Magnitude (Debye) : 1.71421 O 2.703462 1.467873 -3.250536 H 2.020255 1.116784 -3.881025 C 2.386657 0.959706 -1.970594 H 2.392988 -0.178452 -2.129442 H 3.099305 1.351689 -1.219207 H 1.387527 1.228509 -1.666077 Methanol-30water-NPT-pos-1_09394 FINAL SINGLE POINT ENERGY -115.604296062482 Magnitude (Debye) : 1.68871 O 2.701217 1.467424 -3.249520 H 2.031331 1.117675 -3.888933 C 2.396139 0.965786 -1.970590 H 2.382434 -0.177591 -2.104736 H 3.106089 1.356510 -1.215276 H 1.387768 1.209191 -1.659204 Methanol-30water-NPT-pos-1_09395 FINAL SINGLE POINT ENERGY -115.605433197117 Magnitude (Debye) : 1.67155 O 2.699037 1.467828 -3.248472 H 2.044880 1.115913 -3.894598 C 2.405682 0.970287 -1.970610 H 2.376206 -0.164189 -2.071059 H 3.110926 1.356225 -1.216093 H 1.385433 1.194158 -1.650724 Methanol-30water-NPT-pos-1_09396 FINAL SINGLE POINT ENERGY -115.606607414037 Magnitude (Debye) : 1.66453 O 2.697082 1.469113 -3.247361 H 2.059102 1.110453 -3.899068 C 2.414845 0.973291 -1.970442 H 2.375688 -0.141015 -2.030714 H 3.114690 1.351982 -1.220986 H 1.382993 1.184335 -1.641400 Methanol-30water-NPT-pos-1_09397 FINAL SINGLE POINT ENERGY -115.606918355944 Magnitude (Debye) : 1.66704 O 2.695491 1.471283 -3.246166 H 2.072398 1.100316 -3.903579 C 2.423171 0.975104 -1.969919 H 2.381740 -0.113766 -1.986498 H 3.119049 1.345699 -1.228257 H 1.383132 1.180452 -1.632112 Methanol-30water-NPT-pos-1_09398 FINAL SINGLE POINT ENERGY -115.606280544246 Magnitude (Debye) : 1.67555 O 2.694341 1.474290 -3.244905 H 2.084016 1.084993 -3.908840 C 2.430295 0.976227 -1.968932 H 2.394589 -0.090297 -1.941249 H 3.126035 1.339759 -1.235678 H 1.387889 1.183005 -1.623592 Methanol-30water-NPT-pos-1_09399 FINAL SINGLE POINT ENERGY -115.605614500147 Magnitude (Debye) : 1.68468 O 2.693616 1.478012 -3.243647 H 2.094357 1.064771 -3.914565 C 2.436023 0.977204 -1.967420 H 2.413901 -0.078256 -1.897383 H 3.137333 1.336475 -1.241301 H 1.398188 1.192137 -1.616255 Methanol-30water-NPT-pos-1_09400 FINAL SINGLE POINT ENERGY -115.605660689724 Magnitude (Debye) : 1.68958 O 2.693221 1.482248 -3.242491 H 2.104744 1.040804 -3.919530 C 2.440387 0.978373 -1.965310 H 2.438951 -0.081321 -1.856824 H 3.153505 1.337467 -1.244322 H 1.413709 1.207515 -1.610133 Methanol-30water-NPT-pos-1_09401 FINAL SINGLE POINT ENERGY -115.605905285363 Magnitude (Debye) : 1.68819 O 2.693021 1.486744 -3.241525 H 2.116813 1.014901 -3.922077 C 2.443666 0.979690 -1.962462 H 2.468646 -0.096921 -1.821356 H 3.173597 1.343254 -1.245464 H 1.432956 1.228309 -1.604850 Methanol-30water-NPT-pos-1_09402 FINAL SINGLE POINT ENERGY -115.605497514213 Magnitude (Debye) : 1.68239 O 2.692883 1.491221 -3.240787 H 2.131905 0.989128 -3.920738 C 2.446350 0.980850 -1.958681 H 2.501380 -0.117933 -1.792798 H 3.195413 1.353303 -1.246580 H 1.453531 1.253307 -1.599672 Methanol-30water-NPT-pos-1_09403 FINAL SINGLE POINT ENERGY -115.604616873590 Magnitude (Debye) : 1.67693 O 2.692713 1.495428 -3.240259 H 2.150647 0.965344 -3.914737 C 2.449040 0.981539 -1.953799 H 2.535069 -0.136381 -1.772711 H 3.216307 1.366453 -1.249777 H 1.472724 1.281075 -1.593677 Methanol-30water-NPT-pos-1_09404 FINAL SINGLE POINT ENERGY -115.604153331839 Magnitude (Debye) : 1.67694 O 2.692478 1.499173 -3.239863 H 2.172766 0.944789 -3.904319 C 2.452296 0.981603 -1.947747 H 2.567445 -0.146063 -1.762023 H 3.233987 1.381390 -1.256607 H 1.488389 1.310018 -1.586087 Methanol-30water-NPT-pos-1_09405 FINAL SINGLE POINT ENERGY -115.604683994958 Magnitude (Debye) : 1.68585 O 2.692209 1.502349 -3.239475 H 2.197102 0.927780 -3.890858 C 2.456496 0.981102 -1.940571 H 2.596406 -0.143581 -1.760862 H 3.247060 1.397019 -1.267606 H 1.499738 1.338314 -1.576592 Methanol-30water-NPT-pos-1_09406 FINAL SINGLE POINT ENERGY -115.605928610668 Magnitude (Debye) : 1.70426 O 2.691985 1.504938 -3.238934 H 2.221833 0.913607 -3.876682 C 2.461776 0.980319 -1.932425 H 2.620301 -0.128602 -1.768550 H 3.255284 1.412667 -1.282169 H 1.507553 1.363877 -1.565490 Methanol-30water-NPT-pos-1_09407 FINAL SINGLE POINT ENERGY -115.606921752565 Magnitude (Debye) : 1.72960 O 2.691904 1.506996 -3.238075 H 2.244929 0.900806 -3.864506 C 2.468044 0.979743 -1.923556 H 2.638178 -0.104007 -1.783653 H 3.259583 1.428169 -1.298651 H 1.513656 1.384519 -1.553518 Methanol-30water-NPT-pos-1_09408 FINAL SINGLE POINT ENERGY -115.606823910537 Magnitude (Debye) : 1.75687 O 2.692038 1.508603 -3.236773 H 2.264771 0.887890 -3.856565 C 2.475036 0.980042 -1.914299 H 2.649976 -0.075900 -1.804111 H 3.261844 1.443812 -1.314671 H 1.520016 1.398308 -1.541524 Methanol-30water-NPT-pos-1_09409 FINAL SINGLE POINT ENERGY -115.605829414779 Magnitude (Debye) : 1.78030 O 2.692399 1.509810 -3.234989 H 2.280698 0.874278 -3.853732 C 2.482420 0.981980 -1.905028 H 2.656531 -0.052782 -1.827551 H 3.264434 1.460093 -1.327610 H 1.527967 1.403937 -1.530161 Methanol-30water-NPT-pos-1_09410 FINAL SINGLE POINT ENERGY -115.605201665338 Magnitude (Debye) : 1.79508 O 2.692924 1.510599 -3.232776 H 2.293131 0.860789 -3.855167 C 2.489916 0.986191 -1.896095 H 2.659131 -0.042675 -1.851785 H 3.269459 1.477283 -1.335262 H 1.537737 1.400981 -1.519704 Methanol-30water-NPT-pos-1_09411 FINAL SINGLE POINT ENERGY -115.605651836208 Magnitude (Debye) : 1.79801 O 2.693508 1.510905 -3.230243 H 2.303168 0.849277 -3.858776 C 2.497441 0.992833 -1.887762 H 2.658701 -0.048565 -1.875136 H 3.278007 1.494956 -1.336427 H 1.548325 1.389962 -1.509976 Methanol-30water-NPT-pos-1_09412 FINAL SINGLE POINT ENERGY -115.606290327996 Magnitude (Debye) : 1.78797 O 2.694047 1.510668 -3.227497 H 2.311951 0.841717 -3.862156 C 2.505156 1.001440 -1.880217 H 2.655419 -0.066173 -1.896212 H 3.289764 1.511815 -1.331158 H 1.557721 1.372229 -1.500406 Methanol-30water-NPT-pos-1_09413 FINAL SINGLE POINT ENERGY -115.606215338722 Magnitude (Debye) : 1.76690 O 2.694480 1.509887 -3.224603 H 2.320165 0.839313 -3.863469 C 2.513361 1.011169 -1.873602 H 2.649223 -0.086794 -1.913545 H 3.303224 1.525987 -1.320565 H 1.563576 1.349637 -1.490252 Methanol-30water-NPT-pos-1_09414 FINAL SINGLE POINT ENERGY -115.605731292816 Magnitude (Debye) : 1.74017 O 2.694805 1.508651 -3.221568 H 2.327818 0.842006 -3.861949 C 2.522308 1.021176 -1.868009 H 2.640462 -0.101868 -1.925664 H 3.316313 1.535603 -1.306341 H 1.564253 1.324092 -1.478991 Methanol-30water-NPT-pos-1_09415 FINAL SINGLE POINT ENERGY -115.605534518797 Magnitude (Debye) : 1.71539 O 2.695083 1.507137 -3.218342 H 2.334271 0.848410 -3.858028 C 2.532044 1.030828 -1.863451 H 2.630096 -0.105602 -1.931407 H 3.327099 1.539340 -1.290251 H 1.559839 1.297211 -1.466728 Methanol-30water-NPT-pos-1_09416 FINAL SINGLE POINT ENERGY -115.605790321505 Magnitude (Debye) : 1.69981 O 2.695411 1.505588 -3.214838 H 2.338442 0.856156 -3.853075 C 2.542351 1.039730 -1.859838 H 2.619567 -0.095669 -1.930150 H 3.334322 1.536759 -1.273741 H 1.552396 1.270323 -1.454318 Methanol-30water-NPT-pos-1_09417 FINAL SINGLE POINT ENERGY -115.606094004387 Magnitude (Debye) : 1.69759 O 2.695896 1.504260 -3.210971 H 2.339206 0.862619 -3.848745 C 2.552798 1.047693 -1.857006 H 2.610577 -0.073188 -1.921892 H 3.337693 1.528401 -1.257707 H 1.545207 1.244733 -1.443086 Methanol-30water-NPT-pos-1_09418 FINAL SINGLE POINT ENERGY -115.605811521471 Magnitude (Debye) : 1.70804 O 2.696616 1.503349 -3.206709 H 2.335895 0.865899 -3.846071 C 2.562853 1.054715 -1.854758 H 2.604875 -0.042624 -1.907251 H 3.337942 1.515736 -1.242395 H 1.541534 1.221952 -1.434333 Methanol-30water-NPT-pos-1_09419 FINAL SINGLE POINT ENERGY -115.604576752685 Magnitude (Debye) : 1.72564 O 2.697592 1.502944 -3.202117 H 2.328704 0.865578 -3.844730 C 2.572008 1.060979 -1.852903 H 2.604041 -0.011426 -1.887351 H 3.336621 1.500932 -1.227482 H 1.543572 1.203692 -1.428931 Methanol-30water-NPT-pos-1_09420 FINAL SINGLE POINT ENERGY -115.602951190729 Magnitude (Debye) : 1.74210 O 2.698788 1.503015 -3.197342 H 2.318704 0.862732 -3.843052 C 2.579876 1.066790 -1.851282 H 2.609272 0.011453 -1.863585 H 3.335637 1.486477 -1.212366 H 1.551925 1.191656 -1.427110 Methanol-30water-NPT-pos-1_09421 FINAL SINGLE POINT ENERGY -115.602233193727 Magnitude (Debye) : 1.74923 O 2.700138 1.503456 -3.192566 H 2.307454 0.859233 -3.838787 C 2.586268 1.072372 -1.849769 H 2.621216 0.018949 -1.837313 H 3.336611 1.474653 -1.196659 H 1.565533 1.187230 -1.428439 Methanol-30water-NPT-pos-1_09422 FINAL SINGLE POINT ENERGY -115.602839903262 Magnitude (Debye) : 1.74190 O 2.701585 1.504134 -3.187944 H 2.296446 0.856858 -3.830075 C 2.591249 1.077608 -1.848244 H 2.639834 0.009871 -1.809769 H 3.340283 1.467074 -1.180694 H 1.581935 1.191214 -1.431911 Methanol-30water-NPT-pos-1_09423 FINAL SINGLE POINT ENERGY -115.603817391601 Magnitude (Debye) : 1.72063 O 2.703109 1.504941 -3.183565 H 2.286658 0.856639 -3.816127 C 2.595124 1.082010 -1.846553 H 2.664264 -0.010374 -1.782243 H 3.346271 1.464490 -1.165727 H 1.597815 1.203660 -1.436131 Methanol-30water-NPT-pos-1_09424 FINAL SINGLE POINT ENERGY -115.604396309861 Magnitude (Debye) : 1.69236 O 2.704739 1.505813 -3.179441 H 2.278335 0.858575 -3.797479 C 2.598358 1.084979 -1.844493 H 2.692816 -0.033124 -1.756168 H 3.353330 1.466940 -1.153671 H 1.609886 1.223880 -1.439633 Methanol-30water-NPT-pos-1_09425 FINAL SINGLE POINT ENERGY -115.604759076924 Magnitude (Debye) : 1.66751 O 2.706543 1.506741 -3.175512 H 2.270978 0.861667 -3.775863 C 2.601409 1.086075 -1.841839 H 2.723229 -0.050316 -1.732937 H 3.359919 1.474089 -1.146491 H 1.616055 1.250534 -1.441327 Methanol-30water-NPT-pos-1_09426 FINAL SINGLE POINT ENERGY -115.605417403240 Magnitude (Debye) : 1.65523 O 2.708608 1.507746 -3.171672 H 2.263572 0.864272 -3.753734 C 2.604564 1.085145 -1.838365 H 2.753055 -0.056467 -1.713654 H 3.364757 1.485521 -1.145605 H 1.616387 1.281710 -1.440891 Methanol-30water-NPT-pos-1_09427 FINAL SINGLE POINT ENERGY -115.606545394378 Magnitude (Debye) : 1.65994 O 2.710997 1.508844 -3.167806 H 2.255069 0.864792 -3.733484 C 2.607874 1.082325 -1.833890 H 2.780036 -0.049201 -1.698981 H 3.367197 1.500927 -1.151512 H 1.613150 1.314985 -1.438813 Methanol-30water-NPT-pos-1_09428 FINAL SINGLE POINT ENERGY -115.607773318010 Magnitude (Debye) : 1.68042 O 2.713714 1.509993 -3.163842 H 2.244998 0.862498 -3.716606 C 2.611194 1.078029 -1.828315 H 2.802423 -0.029342 -1.689027 H 3.367355 1.520166 -1.163688 H 1.609825 1.347596 -1.436027 Methanol-30water-NPT-pos-1_09429 FINAL SINGLE POINT ENERGY -115.608329234020 Magnitude (Debye) : 1.71062 O 2.716678 1.511065 -3.159778 H 2.233893 0.858030 -3.703270 C 2.614276 1.072923 -1.821673 H 2.819280 -0.001014 -1.683272 H 3.366024 1.543222 -1.180724 H 1.609747 1.376770 -1.433409 Methanol-30water-NPT-pos-1_09430 FINAL SINGLE POINT ENERGY -115.607609091448 Magnitude (Debye) : 1.74227 O 2.719742 1.511869 -3.155673 H 2.223164 0.853143 -3.692587 C 2.616868 1.067909 -1.814128 H 2.830756 0.028400 -1.680526 H 3.364377 1.570024 -1.200681 H 1.615078 1.400106 -1.431423 Methanol-30water-NPT-pos-1_09431 FINAL SINGLE POINT ENERGY -115.606179349449 Magnitude (Debye) : 1.76819 O 2.722740 1.512207 -3.151619 H 2.214521 0.849901 -3.683342 C 2.618792 1.064033 -1.805949 H 2.838100 0.049379 -1.679084 H 3.363507 1.600133 -1.221559 H 1.626284 1.415913 -1.429962 Methanol-30water-NPT-pos-1_09432 FINAL SINGLE POINT ENERGY -115.605632374882 Magnitude (Debye) : 1.78432 O 2.725534 1.511927 -3.147691 H 2.209276 0.849826 -3.674698 C 2.620051 1.062207 -1.797434 H 2.843030 0.053803 -1.677253 H 3.364004 1.632407 -1.241707 H 1.641973 1.423437 -1.428327 Methanol-30water-NPT-pos-1_09433 FINAL SINGLE POINT ENERGY -115.606369757735 Magnitude (Debye) : 1.78914 O 2.728051 1.510962 -3.143929 H 2.207877 0.853363 -3.666589 C 2.620929 1.062790 -1.788839 H 2.846514 0.039933 -1.674048 H 3.365783 1.664884 -1.259977 H 1.658998 1.422952 -1.425299 Methanol-30water-NPT-pos-1_09434 FINAL SINGLE POINT ENERGY -115.606950305292 Magnitude (Debye) : 1.78276 O 2.730284 1.509330 -3.140321 H 2.209763 0.859741 -3.659770 C 2.621976 1.065449 -1.780365 H 2.848205 0.013934 -1.669401 H 3.368252 1.695059 -1.275599 H 1.672984 1.415640 -1.419335 Methanol-30water-NPT-pos-1_09435 FINAL SINGLE POINT ENERGY -115.606568438082 Magnitude (Debye) : 1.76724 O 2.732273 1.507128 -3.136797 H 2.213554 0.867214 -3.655567 C 2.623803 1.069473 -1.772176 H 2.847157 -0.014098 -1.663705 H 3.370646 1.720443 -1.287953 H 1.679559 1.403145 -1.409018 Methanol-30water-NPT-pos-1_09436 FINAL SINGLE POINT ENERGY -115.606004341147 Magnitude (Debye) : 1.74703 O 2.734075 1.504484 -3.133247 H 2.217577 0.873677 -3.655340 C 2.626804 1.074169 -1.764402 H 2.842768 -0.034958 -1.657354 H 3.372357 1.739129 -1.296387 H 1.676248 1.386870 -1.393743 Methanol-30water-NPT-pos-1_09437 FINAL SINGLE POINT ENERGY -115.606128734449 Magnitude (Debye) : 1.72780 O 2.735708 1.501510 -3.129560 H 2.220609 0.877526 -3.659778 C 2.630971 1.079069 -1.757097 H 2.835171 -0.042650 -1.650575 H 3.373155 1.750153 -1.300159 H 1.663965 1.367497 -1.374292 Methanol-30water-NPT-pos-1_09438 FINAL SINGLE POINT ENERGY -115.606878478625 Magnitude (Debye) : 1.71450 O 2.737131 1.498258 -3.125677 H 2.222474 0.878339 -3.668317 C 2.635908 1.083923 -1.750245 H 2.825216 -0.034852 -1.643433 H 3.373286 1.753624 -1.298473 H 1.646793 1.345206 -1.352756 Methanol-30water-NPT-pos-1_09439 FINAL SINGLE POINT ENERGY -115.607569793521 Magnitude (Debye) : 1.70967 O 2.738247 1.494721 -3.121608 H 2.224089 0.876908 -3.679113 C 2.640995 1.088658 -1.743798 H 2.814367 -0.012871 -1.635854 H 3.373420 1.750627 -1.290600 H 1.630167 1.320332 -1.331826 Methanol-30water-NPT-pos-1_09440 FINAL SINGLE POINT ENERGY -115.607564815638 Magnitude (Debye) : 1.71265 O 2.738952 1.490875 -3.117422 H 2.226897 0.874609 -3.689628 C 2.645594 1.093363 -1.737718 H 2.804595 0.018381 -1.627607 H 3.374426 1.742911 -1.276057 H 1.618889 1.293842 -1.313970 Methanol-30water-NPT-pos-1_09441 FINAL SINGLE POINT ENERGY -115.606745787001 Magnitude (Debye) : 1.72001 O 2.739184 1.486726 -3.113201 H 2.232112 0.872594 -3.697476 C 2.649190 1.098315 -1.732001 H 2.798219 0.050679 -1.618296 H 3.376974 1.732408 -1.254861 H 1.615913 1.267381 -1.300901 Methanol-30water-NPT-pos-1_09442 FINAL SINGLE POINT ENERGY -115.605957573215 Magnitude (Debye) : 1.72679 O 2.738956 1.482348 -3.109011 H 2.240176 0.871224 -3.701097 C 2.651505 1.103912 -1.726659 H 2.797567 0.074197 -1.607438 H 3.381141 1.720734 -1.227772 H 1.621879 1.243042 -1.293336 Methanol-30water-NPT-pos-1_09443 FINAL SINGLE POINT ENERGY -115.606230208826 Magnitude (Debye) : 1.72746 O 2.738363 1.477878 -3.104870 H 2.250571 0.869886 -3.700078 C 2.652563 1.110399 -1.721688 H 2.804360 0.081587 -1.594808 H 3.386225 1.708868 -1.196404 H 1.635077 1.222998 -1.290945 Methanol-30water-NPT-pos-1_09444 FINAL SINGLE POINT ENERGY -115.607052521845 Magnitude (Debye) : 1.71749 O 2.737563 1.473501 -3.100734 H 2.261949 0.867125 -3.695099 C 2.652714 1.117545 -1.717035 H 2.818996 0.072393 -1.580893 H 3.390913 1.697170 -1.163098 H 1.651713 1.209093 -1.292419 Methanol-30water-NPT-pos-1_09445 FINAL SINGLE POINT ENERGY -115.606939110179 Magnitude (Debye) : 1.69625 O 2.736731 1.469407 -3.096510 H 2.272577 0.861079 -3.687505 C 2.652553 1.124640 -1.712599 H 2.840300 0.053113 -1.566914 H 3.393714 1.685686 -1.130550 H 1.666587 1.202500 -1.295721 Methanol-30water-NPT-pos-1_09446 FINAL SINGLE POINT ENERGY -115.605728941257 Magnitude (Debye) : 1.66916 O 2.736014 1.465746 -3.092095 H 2.280987 0.850191 -3.678551 C 2.652732 1.130832 -1.708268 H 2.865936 0.032904 -1.554298 H 3.393438 1.674553 -1.101333 H 1.674512 1.203529 -1.298670 Methanol-30water-NPT-pos-1_09447 FINAL SINGLE POINT ENERGY -115.604554105983 Magnitude (Debye) : 1.64555 O 2.735488 1.462582 -3.087431 H 2.286583 0.833961 -3.668620 C 2.653708 1.135431 -1.703922 H 2.893082 0.019591 -1.544146 H 3.389540 1.664311 -1.077444 H 1.672408 1.211636 -1.299830 Methanol-30water-NPT-pos-1_09448 FINAL SINGLE POINT ENERGY -115.604242703371 Magnitude (Debye) : 1.63412 O 2.735144 1.459873 -3.082539 H 2.289837 0.813306 -3.656934 C 2.655557 1.138012 -1.699419 H 2.918983 0.018038 -1.537033 H 3.382280 1.656029 -1.060000 H 1.660931 1.225578 -1.299192 Methanol-30water-NPT-pos-1_09449 FINAL SINGLE POINT ENERGY -115.604707731759 Magnitude (Debye) : 1.63979 O 2.734918 1.457500 -3.077502 H 2.291947 0.790230 -3.642008 C 2.657986 1.138428 -1.694611 H 2.941340 0.029909 -1.533008 H 3.372681 1.651262 -1.049122 H 1.644190 1.243622 -1.298023 Methanol-30water-NPT-pos-1_09450 FINAL SINGLE POINT ENERGY -115.605528872897 Magnitude (Debye) : 1.66279 O 2.734737 1.455316 -3.072434 H 2.294213 0.767044 -3.622489 C 2.660497 1.136803 -1.689409 H 2.958612 0.053725 -1.531626 H 3.362312 1.651847 -1.044062 H 1.627775 1.263776 -1.298029 Methanol-30water-NPT-pos-1_09451 FINAL SINGLE POINT ENERGY -115.606235218537 Magnitude (Debye) : 1.69872 O 2.734557 1.453200 -3.067431 H 2.297516 0.745605 -3.597849 C 2.662576 1.133550 -1.683814 H 2.970327 0.084829 -1.531940 H 3.352858 1.659529 -1.043581 H 1.616662 1.284040 -1.300531 Methanol-30water-NPT-pos-1_09452 FINAL SINGLE POINT ENERGY -115.606453007028 Magnitude (Debye) : 1.73997 O 2.734383 1.451083 -3.062561 H 2.302065 0.726864 -3.568723 C 2.663821 1.129395 -1.677914 H 2.977342 0.115531 -1.532494 H 3.345566 1.675424 -1.046523 H 1.613956 1.302639 -1.306028 Methanol-30water-NPT-pos-1_09453 FINAL SINGLE POINT ENERGY -115.606433353319 Magnitude (Debye) : 1.77857 O 2.734265 1.448952 -3.057846 H 2.307404 0.710734 -3.536837 C 2.664024 1.125307 -1.671838 H 2.981731 0.136374 -1.531471 H 3.340772 1.699445 -1.052340 H 1.620388 1.318205 -1.314097 Methanol-30water-NPT-pos-1_09454 FINAL SINGLE POINT ENERGY -115.606971296431 Magnitude (Debye) : 1.80878 O 2.734274 1.446829 -3.053272 H 2.312636 0.696292 -3.504609 C 2.663254 1.122212 -1.665702 H 2.985773 0.139743 -1.527186 H 3.337809 1.729984 -1.061227 H 1.634186 1.329917 -1.323444 Methanol-30water-NPT-pos-1_09455 FINAL SINGLE POINT ENERGY -115.607840603274 Magnitude (Debye) : 1.82779 O 2.734471 1.444726 -3.048794 H 2.316797 0.682310 -3.474538 C 2.661938 1.120580 -1.659574 H 2.990295 0.124545 -1.518778 H 3.335389 1.764115 -1.073766 H 1.651249 1.337554 -1.332068 Methanol-30water-NPT-pos-1_09456 FINAL SINGLE POINT ENERGY -115.607710074778 Magnitude (Debye) : 1.83529 O 2.734863 1.442601 -3.044364 H 2.319285 0.668009 -3.448594 C 2.660794 1.120270 -1.653480 H 2.994062 0.097213 -1.506461 H 3.332195 1.798295 -1.090338 H 1.665868 1.341443 -1.337589 Methanol-30water-NPT-pos-1_09457 FINAL SINGLE POINT ENERGY -115.606390397267 Magnitude (Debye) : 1.83339 O 2.735397 1.440333 -3.039953 H 2.320145 0.653639 -3.427884 C 2.660552 1.120807 -1.647436 H 2.994918 0.067686 -1.491113 H 3.327381 1.829215 -1.110653 H 1.672490 1.342173 -1.337885 Methanol-30water-NPT-pos-1_09458 FINAL SINGLE POINT ENERGY -115.605060841578 Magnitude (Debye) : 1.82603 O 2.735971 1.437736 -3.035563 H 2.320016 0.640482 -3.412695 C 2.661630 1.121734 -1.641452 H 2.991191 0.044924 -1.473775 H 3.320805 1.854491 -1.133566 H 1.668259 1.340088 -1.331915 Methanol-30water-NPT-pos-1_09459 FINAL SINGLE POINT ENERGY -115.604559695895 Magnitude (Debye) : 1.81789 O 2.736467 1.434609 -3.031219 H 2.319770 0.630261 -3.402830 C 2.663945 1.122771 -1.635514 H 2.982295 0.034835 -1.455382 H 3.313069 1.873035 -1.157130 H 1.654686 1.334982 -1.320225 Methanol-30water-NPT-pos-1_09460 FINAL SINGLE POINT ENERGY -115.604847483044 Magnitude (Debye) : 1.81285 O 2.736794 1.430799 -3.026958 H 2.320089 0.624358 -3.397976 C 2.666999 1.123819 -1.629600 H 2.968779 0.039873 -1.436663 H 3.305415 1.885135 -1.178833 H 1.636824 1.326347 -1.304673 Methanol-30water-NPT-pos-1_09461 FINAL SINGLE POINT ENERGY -115.605513290258 Magnitude (Debye) : 1.81265 O 2.736912 1.426241 -3.022816 H 2.321179 0.623262 -3.397938 C 2.670106 1.124919 -1.623716 H 2.952229 0.059063 -1.418043 H 3.299479 1.892227 -1.195984 H 1.620772 1.313966 -1.287634 Methanol-30water-NPT-pos-1_09462 FINAL SINGLE POINT ENERGY -115.606052537101 Magnitude (Debye) : 1.81610 O 2.736838 1.420969 -3.018819 H 2.322696 0.626385 -3.402702 C 2.672604 1.126269 -1.617920 H 2.935149 0.087975 -1.399491 H 3.296851 1.896338 -1.206221 H 1.611481 1.298292 -1.271270 Methanol-30water-NPT-pos-1_09463 FINAL SINGLE POINT ENERGY -115.606175665870 Magnitude (Debye) : 1.81972 O 2.736634 1.415097 -3.014976 H 2.323887 0.632287 -3.412331 C 2.673995 1.128261 -1.612321 H 2.920754 0.118978 -1.380380 H 3.298503 1.899267 -1.208049 H 1.611617 1.280507 -1.257112 Methanol-30water-NPT-pos-1_09464 FINAL SINGLE POINT ENERGY -115.606343364524 Magnitude (Debye) : 1.81900 O 2.736372 1.408778 -3.011278 H 2.323905 0.639250 -3.426702 C 2.674033 1.131418 -1.607044 H 2.912468 0.142830 -1.359600 H 3.304334 1.901848 -1.201208 H 1.621211 1.262352 -1.245871 Methanol-30water-NPT-pos-1_09465 FINAL SINGLE POINT ENERGY -115.607287719050 Magnitude (Debye) : 1.80909 O 2.736105 1.402148 -3.007701 H 2.322198 0.646000 -3.445153 C 2.672796 1.136117 -1.602170 H 2.912922 0.152543 -1.336319 H 3.313121 1.903723 -1.186716 H 1.637697 1.245828 -1.237370 Methanol-30water-NPT-pos-1_09466 FINAL SINGLE POINT ENERGY -115.608477943835 Magnitude (Debye) : 1.78541 O 2.735845 1.395291 -3.004230 H 2.318772 0.652203 -3.466240 C 2.670712 1.142238 -1.597662 H 2.922876 0.147563 -1.311119 H 3.322925 1.903726 -1.166558 H 1.656308 1.232838 -1.230585 Methanol-30water-NPT-pos-1_09467 FINAL SINGLE POINT ENERGY -115.608599514488 Magnitude (Debye) : 1.74647 O 2.735571 1.388241 -3.000865 H 2.314148 0.658418 -3.487808 C 2.668466 1.149146 -1.593366 H 2.940979 0.133849 -1.286270 H 3.331699 1.900598 -1.143214 H 1.671126 1.224799 -1.223907 Methanol-30water-NPT-pos-1_09468 FINAL SINGLE POINT ENERGY -115.607599713357 Magnitude (Debye) : 1.69672 O 2.735263 1.381019 -2.997620 H 2.309031 0.665530 -3.507427 C 2.666748 1.156010 -1.589080 H 2.964518 0.119814 -1.264729 H 3.337810 1.893650 -1.119172 H 1.677070 1.222374 -1.215809 Methanol-30water-NPT-pos-1_09469 FINAL SINGLE POINT ENERGY -115.606551918535 Magnitude (Debye) : 1.64531 O 2.734925 1.373677 -2.994503 H 2.303894 0.674085 -3.522997 C 2.665980 1.162100 -1.584608 H 2.990356 0.112559 -1.249002 H 3.340360 1.883146 -1.096536 H 1.672256 1.225415 -1.205750 Methanol-30water-NPT-pos-1_09470 FINAL SINGLE POINT ENERGY -115.606037530988 Magnitude (Debye) : 1.60199 O 2.734610 1.366321 -2.991498 H 2.298678 0.683861 -3.533259 C 2.666169 1.166901 -1.579776 H 3.015574 0.116336 -1.240595 H 3.339320 1.870417 -1.076769 H 1.659034 1.233116 -1.194646 Methanol-30water-NPT-pos-1_09471 FINAL SINGLE POINT ENERGY -115.605950086514 Magnitude (Debye) : 1.57409 O 2.734414 1.359112 -2.988549 H 2.292731 0.693797 -3.537999 C 2.666995 1.170120 -1.574475 H 3.037840 0.132321 -1.239901 H 3.335483 1.857714 -1.060594 H 1.642670 1.244281 -1.184426 Methanol-30water-NPT-pos-1_09472 FINAL SINGLE POINT ENERGY -115.605995435267 Magnitude (Debye) : 1.56510 O 2.734460 1.352243 -2.985576 H 2.284982 0.702293 -3.537872 C 2.667992 1.171691 -1.568708 H 3.055707 0.158692 -1.246199 H 3.330220 1.847845 -1.048093 H 1.628917 1.257545 -1.177113 Methanol-30water-NPT-pos-1_09473 FINAL SINGLE POINT ENERGY -115.605883468028 Magnitude (Debye) : 1.57406 O 2.734859 1.345892 -2.982499 H 2.274349 0.707792 -3.533877 C 2.668715 1.171798 -1.562614 H 3.068894 0.190700 -1.257655 H 3.325032 1.843578 -1.039015 H 1.622124 1.271559 -1.174086 Methanol-30water-NPT-pos-1_09474 FINAL SINGLE POINT ENERGY -115.605458375548 Magnitude (Debye) : 1.59595 O 2.735675 1.340181 -2.979273 H 2.260226 0.709436 -3.526683 C 2.668820 1.170899 -1.556429 H 3.078510 0.220995 -1.271419 H 3.320976 1.846895 -1.033220 H 1.624307 1.285118 -1.175754 Methanol-30water-NPT-pos-1_09475 FINAL SINGLE POINT ENERGY -115.605091926822 Magnitude (Debye) : 1.62369 O 2.736896 1.335140 -2.975908 H 2.242838 0.707473 -3.516204 C 2.668147 1.169661 -1.550438 H 3.086803 0.241044 -1.284093 H 3.318248 1.858334 -1.031036 H 1.634852 1.297282 -1.181483 Methanol-30water-NPT-pos-1_09476 FINAL SINGLE POINT ENERGY -115.605444266827 Magnitude (Debye) : 1.65045 O 2.738441 1.330717 -2.972458 H 2.223214 0.703141 -3.501728 C 2.666827 1.168707 -1.544886 H 3.095934 0.244418 -1.292766 H 3.316163 1.876739 -1.033269 H 1.650536 1.307461 -1.189674 Methanol-30water-NPT-pos-1_09477 FINAL SINGLE POINT ENERGY -115.606337761349 Magnitude (Debye) : 1.67130 O 2.740188 1.326806 -2.968985 H 2.202797 0.698121 -3.482475 C 2.665366 1.168290 -1.539933 H 3.106173 0.230517 -1.296095 H 3.313560 1.899584 -1.040842 H 1.666026 1.315452 -1.198009 Methanol-30water-NPT-pos-1_09478 FINAL SINGLE POINT ENERGY -115.606977071699 Magnitude (Debye) : 1.68445 O 2.742022 1.323289 -2.965529 H 2.182919 0.693894 -3.458210 C 2.664548 1.168212 -1.535648 H 3.115389 0.205033 -1.294408 H 3.309352 1.923729 -1.054287 H 1.675327 1.321324 -1.204029 Methanol-30water-NPT-pos-1_09479 FINAL SINGLE POINT ENERGY -115.607295777388 Magnitude (Debye) : 1.69144 O 2.743863 1.320069 -2.962093 H 2.164394 0.691312 -3.429568 C 2.665073 1.168065 -1.532052 H 3.120446 0.176542 -1.288858 H 3.302945 1.946253 -1.073366 H 1.674345 1.325111 -1.206046 Methanol-30water-NPT-pos-1_09480 FINAL SINGLE POINT ENERGY -115.607617562846 Magnitude (Debye) : 1.69603 O 2.745678 1.317083 -2.958640 H 2.147346 0.690456 -3.398003 C 2.667211 1.167499 -1.529115 H 3.118841 0.152858 -1.280645 H 3.294434 1.965081 -1.096928 H 1.663246 1.326473 -1.203921 Methanol-30water-NPT-pos-1_09481 FINAL SINGLE POINT ENERGY -115.607949594871 Magnitude (Debye) : 1.70268 O 2.747459 1.314289 -2.955115 H 2.131312 0.690793 -3.365466 C 2.670724 1.166334 -1.526770 H 3.109456 0.139280 -1.270683 H 3.284618 1.979310 -1.122975 H 1.646448 1.324713 -1.199021 Methanol-30water-NPT-pos-1_09482 FINAL SINGLE POINT ENERGY -115.608157611586 Magnitude (Debye) : 1.71542 O 2.749205 1.311645 -2.951469 H 2.115601 0.691573 -3.333948 C 2.675050 1.164535 -1.524936 H 3.092648 0.138159 -1.259524 H 3.274874 1.989222 -1.148928 H 1.630240 1.319179 -1.193400 Methanol-30water-NPT-pos-1_09483 FINAL SINGLE POINT ENERGY -115.608211180965 Magnitude (Debye) : 1.73653 O 2.750885 1.309089 -2.947686 H 2.099774 0.692309 -3.305055 C 2.679535 1.162205 -1.523558 H 3.070142 0.148856 -1.247305 H 3.266865 1.995975 -1.172012 H 1.620172 1.309675 -1.188945 Methanol-30water-NPT-pos-1_09484 FINAL SINGLE POINT ENERGY -115.607928451484 Magnitude (Debye) : 1.76533 O 2.752425 1.306517 -2.943795 H 2.083971 0.693093 -3.279810 C 2.683597 1.159605 -1.522612 H 3.044876 0.167734 -1.233659 H 3.262095 2.000994 -1.189720 H 1.619539 1.296658 -1.186889 Methanol-30water-NPT-pos-1_09485 FINAL SINGLE POINT ENERGY -115.607124480472 Magnitude (Debye) : 1.79781 O 2.753717 1.303805 -2.939862 H 2.068892 0.694549 -3.258734 C 2.686828 1.157189 -1.522107 H 3.020725 0.188474 -1.217657 H 3.261436 2.005226 -1.200238 H 1.628837 1.281235 -1.187629 Methanol-30water-NPT-pos-1_09486 FINAL SINGLE POINT ENERGY -115.606112597426 Magnitude (Debye) : 1.82727 O 2.754658 1.300826 -2.935970 H 2.055458 0.697488 -3.242075 C 2.689077 1.155537 -1.522078 H 3.001804 0.203546 -1.198051 H 3.264861 2.008642 -1.202682 H 1.645704 1.265053 -1.190687 Methanol-30water-NPT-pos-1_09487 FINAL SINGLE POINT ENERGY -115.605611768956 Magnitude (Debye) : 1.84573 O 2.755187 1.297492 -2.932200 H 2.044356 0.702488 -3.230034 C 2.690527 1.155099 -1.522525 H 2.991284 0.207402 -1.174144 H 3.271530 2.010259 -1.197116 H 1.665273 1.250054 -1.194794 Methanol-30water-NPT-pos-1_09488 FINAL SINGLE POINT ENERGY -115.605757730750 Magnitude (Debye) : 1.84618 O 2.755321 1.293770 -2.928619 H 2.035722 0.709613 -3.222873 C 2.691671 1.155921 -1.523344 H 2.990284 0.199692 -1.146953 H 3.280144 2.008635 -1.184371 H 1.681277 1.238090 -1.198162 Methanol-30water-NPT-pos-1_09489 FINAL SINGLE POINT ENERGY -115.606172779558 Magnitude (Debye) : 1.82598 O 2.755147 1.289686 -2.925270 H 2.029073 0.718395 -3.220879 C 2.693116 1.157627 -1.524277 H 2.997802 0.185234 -1.119427 H 3.289347 2.002503 -1.165807 H 1.688237 1.230485 -1.199121 Methanol-30water-NPT-pos-1_09490 FINAL SINGLE POINT ENERGY -115.606634754776 Magnitude (Debye) : 1.78884 O 2.754802 1.285313 -2.922164 H 2.023532 0.728043 -3.224213 C 2.695256 1.159652 -1.524963 H 3.011567 0.170862 -1.095365 H 3.298030 1.991275 -1.143063 H 1.684122 1.227756 -1.196935 Methanol-30water-NPT-pos-1_09491 FINAL SINGLE POINT ENERGY -115.607011151214 Magnitude (Debye) : 1.74332 O 2.754420 1.280741 -2.919290 H 2.018256 0.737808 -3.232697 C 2.698091 1.161472 -1.525006 H 3.028941 0.162386 -1.078119 H 3.305506 1.975295 -1.117840 H 1.671499 1.229627 -1.192212 Methanol-30water-NPT-pos-1_09492 FINAL SINGLE POINT ENERGY -115.607257464113 Magnitude (Debye) : 1.69946 O 2.754102 1.276054 -2.916628 H 2.012870 0.747325 -3.245631 C 2.701285 1.162693 -1.524064 H 3.047474 0.163222 -1.069890 H 3.311576 1.955847 -1.091730 H 1.656073 1.235282 -1.186488 Methanol-30water-NPT-pos-1_09493 FINAL SINGLE POINT ENERGY -115.607495238078 Magnitude (Debye) : 1.66588 O 2.753889 1.271314 -2.914166 H 2.007661 0.756749 -3.261738 C 2.704374 1.163071 -1.521922 H 3.065210 0.174103 -1.071510 H 3.316481 1.934952 -1.066119 H 1.643996 1.243642 -1.181402 Methanol-30water-NPT-pos-1_09494 FINAL SINGLE POINT ENERGY -115.607796187582 Magnitude (Debye) : 1.64773 O 2.753783 1.266573 -2.911915 H 2.003390 0.766588 -3.279316 C 2.706933 1.162533 -1.518526 H 3.080916 0.193116 -1.082408 H 3.320743 1.915010 -1.042187 H 1.639845 1.253572 -1.178068 Methanol-30water-NPT-pos-1_09495 FINAL SINGLE POINT ENERGY -115.607934239272 Magnitude (Debye) : 1.64529 O 2.753775 1.261883 -2.909898 H 2.000835 0.777348 -3.296568 C 2.708666 1.161207 -1.513995 H 3.094288 0.215828 -1.100640 H 3.324906 1.898334 -1.020989 H 1.645672 1.264032 -1.176783 Methanol-30water-NPT-pos-1_09496 FINAL SINGLE POINT ENERGY -115.607556776690 Magnitude (Debye) : 1.65394 O 2.753878 1.257323 -2.908146 H 2.000323 0.789215 -3.311968 C 2.709457 1.159422 -1.508602 H 3.106065 0.235753 -1.123087 H 3.329314 1.886687 -1.003562 H 1.660713 1.274195 -1.176973 Methanol-30water-NPT-pos-1_09497 FINAL SINGLE POINT ENERGY -115.606760129891 Magnitude (Debye) : 1.66591 O 2.754159 1.252999 -2.906683 H 2.001473 0.801898 -3.324548 C 2.709416 1.157623 -1.502725 H 3.117731 0.245816 -1.146114 H 3.333991 1.880936 -0.990975 H 1.681445 1.283534 -1.177241 Methanol-30water-NPT-pos-1_09498 FINAL SINGLE POINT ENERGY -115.606140455758 Magnitude (Debye) : 1.67350 O 2.754721 1.249039 -2.905504 H 2.003219 0.814676 -3.333995 C 2.708925 1.156158 -1.496754 H 3.130457 0.241158 -1.166756 H 3.338681 1.880915 -0.984245 H 1.702136 1.291840 -1.175583 Methanol-30water-NPT-pos-1_09499 FINAL SINGLE POINT ENERGY -115.606049122276 Magnitude (Debye) : 1.67240 O 2.755681 1.245570 -2.904567 H 2.004151 0.826621 -3.340514 C 2.708608 1.155042 -1.490996 H 3.143796 0.221895 -1.183691 H 3.343008 1.885558 -0.984136 H 1.716396 1.299100 -1.169888 Methanol-30water-NPT-pos-1_09500 FINAL SINGLE POINT ENERGY -115.606318753336 Magnitude (Debye) : 1.66326 O 2.757118 1.242690 -2.903793 H 2.003052 0.836925 -3.344492 C 2.709098 1.153957 -1.485641 H 3.155459 0.193158 -1.197058 H 3.346649 1.893268 -0.990941 H 1.719900 1.305174 -1.158811 Methanol-30water-NPT-pos-1_09501 FINAL SINGLE POINT ENERGY -115.606561394725 Magnitude (Debye) : 1.65059 O 2.759034 1.240449 -2.903087 H 1.999424 0.845178 -3.346105 C 2.710712 1.152462 -1.480771 H 3.162467 0.162364 -1.207491 H 3.349460 1.902371 -1.004320 H 1.712871 1.309464 -1.142606 Methanol-30water-NPT-pos-1_09502 FINAL SINGLE POINT ENERGY -115.606523147444 Magnitude (Debye) : 1.64043 O 2.761339 1.238841 -2.902364 H 1.993701 0.851465 -3.345134 C 2.713332 1.150194 -1.476399 H 3.162458 0.136332 -1.215399 H 3.351543 1.911487 -1.023258 H 1.700006 1.310929 -1.123173 Methanol-30water-NPT-pos-1_09503 FINAL SINGLE POINT ENERGY -115.606440567147 Magnitude (Debye) : 1.63860 O 2.763868 1.237812 -2.901559 H 1.987020 0.856228 -3.341084 C 2.716553 1.146944 -1.472510 H 3.154344 0.119758 -1.220797 H 3.353248 1.919707 -1.046172 H 1.687897 1.308522 -1.103246 Methanol-30water-NPT-pos-1_09504 FINAL SINGLE POINT ENERGY -115.606848004819 Magnitude (Debye) : 1.64957 O 2.766428 1.237284 -2.900622 H 1.980684 0.859982 -3.333510 C 2.719907 1.142662 -1.469112 H 3.138446 0.114680 -1.223368 H 3.355102 1.926571 -1.071102 H 1.682253 1.301650 -1.085427 Methanol-30water-NPT-pos-1_09505 FINAL SINGLE POINT ENERGY -115.607822796570 Magnitude (Debye) : 1.67500 O 2.768847 1.237174 -2.899525 H 1.975613 0.863052 -3.322362 C 2.723012 1.137474 -1.466249 H 3.116456 0.120310 -1.222542 H 3.357663 1.931893 -1.095973 H 1.686341 1.290431 -1.071571 Methanol-30water-NPT-pos-1_09506 FINAL SINGLE POINT ENERGY -115.608680530805 Magnitude (Debye) : 1.71239 O 2.771018 1.237413 -2.898253 H 1.972019 0.865439 -3.308159 C 2.725646 1.131705 -1.464022 H 3.091332 0.132958 -1.217533 H 3.361336 1.935511 -1.118826 H 1.700428 1.275764 -1.062505 Methanol-30water-NPT-pos-1_09507 FINAL SINGLE POINT ENERGY -115.608548032865 Magnitude (Debye) : 1.75489 O 2.772905 1.237949 -2.896806 H 1.969414 0.866832 -3.291951 C 2.727790 1.125873 -1.462592 H 3.067000 0.146388 -1.207393 H 3.366251 1.937111 -1.137982 H 1.721737 1.259276 -1.057927 Methanol-30water-NPT-pos-1_09508 FINAL SINGLE POINT ENERGY -115.607511894559 Magnitude (Debye) : 1.79302 O 2.774526 1.238741 -2.895193 H 1.966913 0.866762 -3.275074 C 2.729649 1.120569 -1.462166 H 3.047585 0.153424 -1.191279 H 3.372267 1.936207 -1.152100 H 1.744838 1.243119 -1.056460 Methanol-30water-NPT-pos-1_09509 FINAL SINGLE POINT ENERGY -115.606682709227 Magnitude (Debye) : 1.81764 O 2.775913 1.239742 -2.893432 H 1.963742 0.864833 -3.258806 C 2.731635 1.116193 -1.462925 H 3.036121 0.149203 -1.169145 H 3.379085 1.932287 -1.160182 H 1.762922 1.229566 -1.056030 Methanol-30water-NPT-pos-1_09510 FINAL SINGLE POINT ENERGY -115.606822618420 Magnitude (Debye) : 1.82315 O 2.777072 1.240889 -2.891540 H 1.959715 0.860954 -3.244071 C 2.734219 1.112720 -1.464888 H 3.033460 0.134181 -1.142536 H 3.386395 1.925031 -1.161570 H 1.770345 1.220413 -1.054792 Methanol-30water-NPT-pos-1_09511 FINAL SINGLE POINT ENERGY -115.607416447186 Magnitude (Debye) : 1.80955 O 2.777962 1.242098 -2.889531 H 1.955407 0.855434 -3.231314 C 2.737668 1.109749 -1.467812 H 3.038329 0.113770 -1.114603 H 3.393944 1.914463 -1.155968 H 1.765543 1.216465 -1.052299 Methanol-30water-NPT-pos-1_09512 FINAL SINGLE POINT ENERGY -115.607587912197 Magnitude (Debye) : 1.78234 O 2.778502 1.243277 -2.887411 H 1.951907 0.848890 -3.220583 C 2.741883 1.106764 -1.471225 H 3.048328 0.095070 -1.089153 H 3.401529 1.900973 -1.143488 H 1.751914 1.217442 -1.049896 Methanol-30water-NPT-pos-1_09513 FINAL SINGLE POINT ENERGY -115.607268264306 Magnitude (Debye) : 1.75056 O 2.778612 1.244339 -2.885179 H 1.950308 0.842022 -3.211731 C 2.746500 1.103364 -1.474564 H 3.060901 0.083894 -1.069590 H 3.408918 1.885200 -1.124703 H 1.735780 1.222305 -1.049900 Methanol-30water-NPT-pos-1_09514 FINAL SINGLE POINT ENERGY -115.607123181427 Magnitude (Debye) : 1.72396 O 2.778250 1.245223 -2.882831 H 1.951225 0.835379 -3.204633 C 2.751100 1.099352 -1.477319 H 3.073893 0.083436 -1.058307 H 3.415785 1.867873 -1.100679 H 1.723443 1.229702 -1.054376 Methanol-30water-NPT-pos-1_09515 FINAL SINGLE POINT ENERGY -115.607668478027 Magnitude (Debye) : 1.71019 O 2.777445 1.245909 -2.880377 H 1.954556 0.829215 -3.199318 C 2.755371 1.094744 -1.479124 H 3.085825 0.093961 -1.056446 H 3.421674 1.849705 -1.072951 H 1.719271 1.238310 -1.064364 Methanol-30water-NPT-pos-1_09516 FINAL SINGLE POINT ENERGY -115.608551432471 Magnitude (Debye) : 1.71224 O 2.776306 1.246417 -2.877851 H 1.959535 0.823475 -3.195991 C 2.759161 1.089767 -1.479785 H 3.096064 0.112803 -1.063786 H 3.426055 1.831386 -1.043422 H 1.724924 1.247052 -1.079617 Methanol-30water-NPT-pos-1_09517 FINAL SINGLE POINT ENERGY -115.608796104775 Magnitude (Debye) : 1.72691 O 2.774996 1.246810 -2.875313 H 1.965040 0.817906 -3.194925 C 2.762471 1.084829 -1.479310 H 3.104955 0.134487 -1.078698 H 3.428473 1.813652 -1.014166 H 1.739204 1.255214 -1.098617 Methanol-30water-NPT-pos-1_09518 FINAL SINGLE POINT ENERGY -115.607758520814 Magnitude (Debye) : 1.74565 O 2.773699 1.247170 -2.872856 H 1.970039 0.812253 -3.196295 C 2.765433 1.080460 -1.477895 H 3.113786 0.151395 -1.098350 H 3.428732 1.797345 -0.987173 H 1.758235 1.262497 -1.118759 Methanol-30water-NPT-pos-1_09519 FINAL SINGLE POINT ENERGY -115.606157276937 Magnitude (Debye) : 1.75803 O 2.772571 1.247584 -2.870589 H 1.974000 0.806490 -3.199991 C 2.768282 1.077153 -1.475853 H 3.124208 0.155822 -1.119544 H 3.427035 1.783356 -0.964101 H 1.776158 1.268944 -1.136757 Methanol-30water-NPT-pos-1_09520 FINAL SINGLE POINT ENERGY -115.605433892502 Magnitude (Debye) : 1.75629 O 2.771710 1.248123 -2.868618 H 1.977046 0.800935 -3.205521 C 2.771321 1.075107 -1.473463 H 3.136945 0.143559 -1.140125 H 3.424003 1.772479 -0.946094 H 1.786854 1.274654 -1.149403 Methanol-30water-NPT-pos-1_09521 FINAL SINGLE POINT ENERGY -115.605817821626 Magnitude (Debye) : 1.73882 O 2.771143 1.248830 -2.867012 H 1.979786 0.796189 -3.212084 C 2.774796 1.074059 -1.470838 H 3.150678 0.116608 -1.159826 H 3.420572 1.765262 -0.933708 H 1.786615 1.279279 -1.154570 Methanol-30water-NPT-pos-1_09522 FINAL SINGLE POINT ENERGY -115.606233207505 Magnitude (Debye) : 1.71065 O 2.770840 1.249728 -2.865777 H 1.982911 0.792909 -3.218780 C 2.778713 1.073415 -1.467936 H 3.162443 0.082090 -1.179561 H 3.417793 1.761940 -0.926944 H 1.776211 1.281678 -1.151894 Methanol-30water-NPT-pos-1_09523 FINAL SINGLE POINT ENERGY -115.605966894846 Magnitude (Debye) : 1.68117 O 2.770741 1.250827 -2.864856 H 1.986828 0.791568 -3.224849 C 2.782782 1.072543 -1.464669 H 3.169127 0.048588 -1.200119 H 3.416610 1.762432 -0.925383 H 1.760437 1.280168 -1.142611 Methanol-30water-NPT-pos-1_09524 FINAL SINGLE POINT ENERGY -115.605454780589 Magnitude (Debye) : 1.66052 O 2.770797 1.252144 -2.864154 H 1.991460 0.792296 -3.229863 C 2.786562 1.070969 -1.461001 H 3.168657 0.023190 -1.221502 H 3.417648 1.766329 -0.928398 H 1.745620 1.273215 -1.128757 Methanol-30water-NPT-pos-1_09525 FINAL SINGLE POINT ENERGY -115.605602892027 Magnitude (Debye) : 1.65646 O 2.770984 1.253711 -2.863566 H 1.996259 0.794854 -3.233776 C 2.789653 1.068437 -1.456978 H 3.160411 0.010181 -1.242914 H 3.421075 1.772857 -0.935354 H 1.737193 1.260001 -1.112402 Methanol-30water-NPT-pos-1_09526 FINAL SINGLE POINT ENERGY -115.606747436975 Magnitude (Debye) : 1.67208 O 2.771303 1.255574 -2.863001 H 2.000398 0.798735 -3.236845 C 2.791806 1.064925 -1.452718 H 3.145240 0.010630 -1.262984 H 3.426546 1.780870 -0.945725 H 1.738391 1.240648 -1.095187 Methanol-30water-NPT-pos-1_09527 FINAL SINGLE POINT ENERGY -115.608195773036 Magnitude (Debye) : 1.70465 O 2.771768 1.257788 -2.862401 H 2.003078 0.803367 -3.239451 C 2.792949 1.060645 -1.448397 H 3.125380 0.022202 -1.279993 H 3.433308 1.788951 -0.959066 H 1.749791 1.216205 -1.078102 Methanol-30water-NPT-pos-1_09528 FINAL SINGLE POINT ENERGY -115.608709440797 Magnitude (Debye) : 1.74615 O 2.772373 1.260396 -2.861747 H 2.003832 0.808340 -3.241884 C 2.793174 1.056045 -1.444248 H 3.104317 0.039129 -1.292111 H 3.440409 1.795637 -0.974871 H 1.769241 1.188516 -1.061376 Methanol-30water-NPT-pos-1_09529 FINAL SINGLE POINT ENERGY -115.607797714502 Magnitude (Debye) : 1.78556 O 2.773073 1.263414 -2.861045 H 2.002697 0.813568 -3.244182 C 2.792706 1.051737 -1.440551 H 3.086350 0.053010 -1.297696 H 3.446973 1.799706 -0.992403 H 1.792135 1.159974 -1.044445 Methanol-30water-NPT-pos-1_09530 FINAL SINGLE POINT ENERGY -115.606625720047 Magnitude (Debye) : 1.81234 O 2.773764 1.266817 -2.860295 H 2.000158 0.819278 -3.246111 C 2.791862 1.048282 -1.437600 H 3.075537 0.055638 -1.295749 H 3.452461 1.800449 -1.010591 H 1.812383 1.133112 -1.026156 Methanol-30water-NPT-pos-1_09531 FINAL SINGLE POINT ENERGY -115.606605965660 Magnitude (Debye) : 1.82001 O 2.774305 1.270534 -2.859468 H 1.996905 0.825850 -3.247289 C 2.790986 1.045842 -1.435624 H 3.074172 0.043591 -1.286418 H 3.456842 1.797834 -1.028017 H 1.824480 1.110049 -1.005414 Methanol-30water-NPT-pos-1_09532 FINAL SINGLE POINT ENERGY -115.607386882144 Magnitude (Debye) : 1.80834 O 2.774542 1.274469 -2.858496 H 1.993535 0.833602 -3.247378 C 2.790301 1.044016 -1.434689 H 3.081937 0.020715 -1.271199 H 3.460590 1.792518 -1.043038 H 1.826074 1.092087 -0.982220 Methanol-30water-NPT-pos-1_09533 FINAL SINGLE POINT ENERGY -115.607689922209 Magnitude (Debye) : 1.78323 O 2.774351 1.278516 -2.857284 H 1.990350 0.842633 -3.246258 C 2.789802 1.042067 -1.434655 H 3.096544 -0.004478 -1.252535 H 3.464449 1.785622 -1.054030 H 1.819107 1.079695 -0.958304 Methanol-30water-NPT-pos-1_09534 FINAL SINGLE POINT ENERGY -115.607230758377 Magnitude (Debye) : 1.75425 O 2.773655 1.282581 -2.855736 H 1.987297 0.852776 -3.244098 C 2.789309 1.039309 -1.435240 H 3.115001 -0.023358 -1.233130 H 3.469016 1.778305 -1.059699 H 1.808444 1.072792 -0.936672 Methanol-30water-NPT-pos-1_09535 FINAL SINGLE POINT ENERGY -115.606832689637 Magnitude (Debye) : 1.73085 O 2.772431 1.286594 -2.853773 H 1.984039 0.863637 -3.241313 C 2.788634 1.035337 -1.436115 H 3.134548 -0.029970 -1.215412 H 3.474293 1.771287 -1.059382 H 1.799385 1.070993 -0.920482 Methanol-30water-NPT-pos-1_09536 FINAL SINGLE POINT ENERGY -115.607306939169 Magnitude (Debye) : 1.71953 O 2.770701 1.290516 -2.851351 H 1.980136 0.874720 -3.238428 C 2.787716 1.030093 -1.436978 H 3.153134 -0.021891 -1.201235 H 3.479487 1.764617 -1.053184 H 1.795839 1.073727 -0.912090 Methanol-30water-NPT-pos-1_09537 FINAL SINGLE POINT ENERGY -115.608537705325 Magnitude (Debye) : 1.72199 O 2.768522 1.294336 -2.848476 H 1.975250 0.885576 -3.235909 C 2.786646 1.023841 -1.437615 H 3.169685 -0.000340 -1.191680 H 3.483197 1.757832 -1.041917 H 1.799504 1.080291 -0.912554 Methanol-30water-NPT-pos-1_09538 FINAL SINGLE POINT ENERGY -115.609508691111 Magnitude (Debye) : 1.73462 O 2.765957 1.298053 -2.845192 H 1.969314 0.895925 -3.233993 C 2.785615 1.017119 -1.437934 H 3.184305 0.029922 -1.186900 H 3.483881 1.750400 -1.026855 H 1.809664 1.089893 -0.921457 Methanol-30water-NPT-pos-1_09539 FINAL SINGLE POINT ENERGY -115.609162041651 Magnitude (Debye) : 1.74951 O 2.763056 1.301670 -2.841573 H 1.962585 0.905708 -3.232617 C 2.784832 1.010658 -1.437999 H 3.198369 0.061053 -1.186046 H 3.480387 1.742164 -1.009430 H 1.823277 1.101698 -0.936944 Methanol-30water-NPT-pos-1_09540 FINAL SINGLE POINT ENERGY -115.607719868269 Magnitude (Debye) : 1.75743 O 2.759849 1.305184 -2.837702 H 1.955551 0.915029 -3.231444 C 2.784472 1.005231 -1.438003 H 3.214127 0.083791 -1.187532 H 3.472315 1.733584 -0.990961 H 1.835497 1.114853 -0.956015 Methanol-30water-NPT-pos-1_09541 FINAL SINGLE POINT ENERGY -115.606710332991 Magnitude (Debye) : 1.75165 O 2.756352 1.308586 -2.833653 H 1.948747 0.924035 -3.230006 C 2.784681 1.001383 -1.438173 H 3.233321 0.091002 -1.189906 H 3.460148 1.725692 -0.972468 H 1.841003 1.128421 -0.975280 Methanol-30water-NPT-pos-1_09542 FINAL SINGLE POINT ENERGY -115.606898432213 Magnitude (Debye) : 1.73081 O 2.752588 1.311870 -2.829488 H 1.942590 0.932801 -3.227873 C 2.785581 0.999167 -1.438603 H 3.255299 0.081495 -1.192906 H 3.445107 1.719807 -0.954607 H 1.836185 1.141166 -0.992123 Methanol-30water-NPT-pos-1_09543 FINAL SINGLE POINT ENERGY -115.607313276519 Magnitude (Debye) : 1.69931 O 2.748602 1.315037 -2.825255 H 1.937271 0.941268 -3.224778 C 2.787200 0.998174 -1.439180 H 3.276616 0.060365 -1.197580 H 3.428787 1.717134 -0.937727 H 1.821086 1.151352 -1.005635 Methanol-30water-NPT-pos-1_09544 FINAL SINGLE POINT ENERGY -115.606958897466 Magnitude (Debye) : 1.66533 O 2.744461 1.318108 -2.820990 H 1.932723 0.949221 -3.220666 C 2.789372 0.997838 -1.439655 H 3.292725 0.035567 -1.205360 H 3.412688 1.718379 -0.922043 H 1.799453 1.156870 -1.016535 Methanol-30water-NPT-pos-1_09545 FINAL SINGLE POINT ENERGY -115.606048856881 Magnitude (Debye) : 1.63791 O 2.740255 1.321125 -2.816728 H 1.928670 0.956320 -3.215665 C 2.791780 0.997700 -1.439769 H 3.299934 0.014363 -1.217174 H 3.397832 1.723503 -0.907833 H 1.776867 1.155720 -1.026242 Methanol-30water-NPT-pos-1_09546 FINAL SINGLE POINT ENERGY -115.605508462608 Magnitude (Debye) : 1.62444 O 2.736092 1.324154 -2.812519 H 1.924714 0.962176 -3.210014 C 2.794073 0.997509 -1.439340 H 3.296359 0.001573 -1.233123 H 3.384621 1.731691 -0.895572 H 1.758573 1.146522 -1.035943 Methanol-30water-NPT-pos-1_09547 FINAL SINGLE POINT ENERGY -115.605910669536 Magnitude (Debye) : 1.62897 O 2.732077 1.327277 -2.808440 H 1.920475 0.966444 -3.203953 C 2.795953 0.997215 -1.438286 H 3.282108 -0.000940 -1.252500 H 3.372935 1.741551 -0.885893 H 1.748132 1.128770 -1.046127 Methanol-30water-NPT-pos-1_09548 FINAL SINGLE POINT ENERGY -115.606931742718 Magnitude (Debye) : 1.65115 O 2.728286 1.330575 -2.804584 H 1.915738 0.968909 -3.197607 C 2.797183 0.996939 -1.436630 H 3.259190 0.005618 -1.273917 H 3.362392 1.751462 -0.879387 H 1.746855 1.102863 -1.056487 Methanol-30water-NPT-pos-1_09549 FINAL SINGLE POINT ENERGY -115.607586532549 Magnitude (Debye) : 1.68593 O 2.724744 1.334118 -2.801045 H 1.910547 0.969544 -3.190933 C 2.797579 0.996953 -1.434486 H 3.231323 0.017046 -1.295516 H 3.352616 1.759954 -0.876364 H 1.753670 1.070023 -1.065998 Methanol-30water-NPT-pos-1_09550 FINAL SINGLE POINT ENERGY -115.607238452696 Magnitude (Debye) : 1.72484 O 2.721414 1.337956 -2.797909 H 1.905209 0.968524 -3.183750 C 2.797019 0.997619 -1.432050 H 3.203441 0.026814 -1.315308 H 3.343444 1.766025 -0.876652 H 1.765281 1.032103 -1.073090 Methanol-30water-NPT-pos-1_09551 FINAL SINGLE POINT ENERGY -115.606363099457 Magnitude (Debye) : 1.75848 O 2.718221 1.342117 -2.795240 H 1.900200 0.966168 -3.175854 C 2.795482 0.999247 -1.429560 H 3.180575 0.028189 -1.331665 H 3.335042 1.769328 -0.879512 H 1.776850 0.991299 -1.075968 Methanol-30water-NPT-pos-1_09552 FINAL SINGLE POINT ENERGY -115.605925145634 Magnitude (Debye) : 1.77965 O 2.715065 1.346614 -2.793069 H 1.896033 0.962854 -3.167150 C 2.793079 1.001840 -1.427245 H 3.166231 0.017797 -1.343785 H 3.327906 1.770204 -0.883681 H 1.783520 0.949790 -1.073139 Methanol-30water-NPT-pos-1_09553 FINAL SINGLE POINT ENERGY -115.605924325320 Magnitude (Debye) : 1.78575 O 2.711847 1.351445 -2.791381 H 1.893114 0.958914 -3.157753 C 2.789964 1.004936 -1.425264 H 3.161389 -0.001985 -1.351737 H 3.322727 1.769517 -0.887562 H 1.782541 0.909531 -1.064098 Methanol-30water-NPT-pos-1_09554 FINAL SINGLE POINT ENERGY -115.605647512887 Magnitude (Debye) : 1.77970 O 2.708480 1.356599 -2.790114 H 1.891616 0.954554 -3.148025 C 2.786205 1.007747 -1.423674 H 3.164956 -0.024409 -1.356125 H 3.320095 1.768287 -0.889582 H 1.774643 0.872352 -1.049752 Methanol-30water-NPT-pos-1_09555 FINAL SINGLE POINT ENERGY -115.604930168387 Magnitude (Debye) : 1.76868 O 2.704911 1.362068 -2.789179 H 1.891422 0.949807 -3.138564 C 2.781768 1.009476 -1.422426 H 3.174948 -0.041914 -1.357725 H 3.320131 1.767189 -0.888636 H 1.763446 0.840101 -1.032220 Methanol-30water-NPT-pos-1_09556 FINAL SINGLE POINT ENERGY -115.604380401316 Magnitude (Debye) : 1.76137 O 2.701120 1.367846 -2.788481 H 1.892150 0.944564 -3.130108 C 2.776620 1.009568 -1.421392 H 3.189365 -0.048762 -1.357301 H 3.322213 1.766167 -0.884438 H 1.753506 0.814530 -1.014127 Methanol-30water-NPT-pos-1_09557 FINAL SINGLE POINT ENERGY -115.604694246923 Magnitude (Debye) : 1.76480 O 2.697100 1.373928 -2.787926 H 1.893296 0.938660 -3.123392 C 2.770821 1.007804 -1.420399 H 3.206601 -0.042071 -1.355529 H 3.324983 1.764421 -0.877561 H 1.748520 0.796975 -0.997878 Methanol-30water-NPT-pos-1_09558 FINAL SINGLE POINT ENERGY -115.605973160050 Magnitude (Debye) : 1.78191 O 2.692839 1.380290 -2.787424 H 1.894437 0.932013 -3.118998 C 2.764544 1.004294 -1.419280 H 3.225653 -0.021997 -1.352953 H 3.326678 1.760835 -0.869147 H 1.750357 0.788064 -0.985172 Methanol-30water-NPT-pos-1_09559 FINAL SINGLE POINT ENERGY -115.607571226058 Magnitude (Debye) : 1.81007 O 2.688294 1.386884 -2.786887 H 1.895436 0.924752 -3.117262 C 2.758034 0.999431 -1.417926 H 3.246296 0.008384 -1.349947 H 3.325608 1.754586 -0.860455 H 1.758723 0.787549 -0.976746 Methanol-30water-NPT-pos-1_09560 FINAL SINGLE POINT ENERGY -115.608510387713 Magnitude (Debye) : 1.84158 O 2.683399 1.393641 -2.786242 H 1.896538 0.917276 -3.118257 C 2.751568 0.993818 -1.416335 H 3.269206 0.043485 -1.346712 H 3.320593 1.745641 -0.852459 H 1.771162 0.794254 -0.972261 Methanol-30water-NPT-pos-1_09561 FINAL SINGLE POINT ENERGY -115.608343221249 Magnitude (Debye) : 1.86620 O 2.678081 1.400477 -2.785433 H 1.898296 0.910194 -3.121851 C 2.745441 0.988161 -1.414634 H 3.295750 0.076369 -1.343318 H 3.311233 1.734995 -0.845610 H 1.783396 0.806165 -0.970377 Methanol-30water-NPT-pos-1_09562 FINAL SINGLE POINT ENERGY -115.607643705654 Magnitude (Debye) : 1.87541 O 2.672288 1.407313 -2.784418 H 1.901365 0.904160 -3.127787 C 2.739956 0.983063 -1.413049 H 3.327030 0.101004 -1.339828 H 3.297959 1.724579 -0.839771 H 1.790326 0.820725 -0.969164 Methanol-30water-NPT-pos-1_09563 FINAL SINGLE POINT ENERGY -115.607223378677 Magnitude (Debye) : 1.86591 O 2.665999 1.414082 -2.783159 H 1.906248 0.899670 -3.135771 C 2.735415 0.978812 -1.411820 H 3.362359 0.114764 -1.336459 H 3.281857 1.716857 -0.834355 H 1.787937 0.835323 -0.966986 Methanol-30water-NPT-pos-1_09564 FINAL SINGLE POINT ENERGY -115.607106470056 Magnitude (Debye) : 1.84067 O 2.659247 1.420741 -2.781618 H 1.913101 0.896896 -3.145550 C 2.732040 0.975330 -1.411089 H 3.398506 0.119146 -1.333633 H 3.264283 1.714167 -0.828643 H 1.775400 0.847797 -0.963527 Methanol-30water-NPT-pos-1_09565 FINAL SINGLE POINT ENERGY -115.606762818949 Magnitude (Debye) : 1.80709 O 2.652114 1.427276 -2.779756 H 1.921624 0.895617 -3.156960 C 2.729881 0.972356 -1.410844 H 3.430645 0.118131 -1.331845 H 3.246351 1.717967 -0.822228 H 1.755721 0.856643 -0.960118 Methanol-30water-NPT-pos-1_09566 FINAL SINGLE POINT ENERGY -115.606106857768 Magnitude (Debye) : 1.77415 O 2.644719 1.433695 -2.777532 H 1.931109 0.895275 -3.169896 C 2.728818 0.969672 -1.410945 H 3.454127 0.115949 -1.331476 H 3.228548 1.728298 -0.815379 H 1.734270 0.860901 -0.959025 Methanol-30water-NPT-pos-1_09567 FINAL SINGLE POINT ENERGY -115.605624307508 Magnitude (Debye) : 1.74979 O 2.637189 1.440014 -2.774905 H 1.940664 0.895173 -3.184200 C 2.728626 0.967235 -1.411204 H 3.465775 0.115700 -1.332679 H 3.210704 1.743733 -0.809079 H 1.716512 0.859975 -0.962359 Methanol-30water-NPT-pos-1_09568 FINAL SINGLE POINT ENERGY -115.605832178355 Magnitude (Debye) : 1.73891 O 2.629628 1.446237 -2.771854 H 1.949545 0.894762 -3.199493 C 2.729039 0.965175 -1.411457 H 3.464447 0.118821 -1.335356 H 3.192297 1.761844 -0.804707 H 1.706386 0.853523 -0.971333 Methanol-30water-NPT-pos-1_09569 FINAL SINGLE POINT ENERGY -115.606748751940 Magnitude (Debye) : 1.74212 O 2.622099 1.452350 -2.768396 H 1.957435 0.893886 -3.215054 C 2.729769 0.963765 -1.411620 H 3.451193 0.124937 -1.339187 H 3.172876 1.779925 -0.803527 H 1.705573 0.841406 -0.985988 Methanol-30water-NPT-pos-1_09570 FINAL SINGLE POINT ENERGY -115.607764215052 Magnitude (Debye) : 1.75549 O 2.614630 1.458323 -2.764602 H 1.964513 0.892834 -3.229820 C 2.730521 0.963358 -1.411712 H 3.429205 0.131871 -1.343696 H 3.152375 1.795660 -0.806249 H 1.713302 0.823662 -1.005219 Methanol-30water-NPT-pos-1_09571 FINAL SINGLE POINT ENERGY -115.608253095409 Magnitude (Debye) : 1.77191 O 2.607232 1.464129 -2.760597 H 1.971259 0.892166 -3.242549 C 2.731021 0.964336 -1.411863 H 3.403399 0.135990 -1.348357 H 3.131229 1.807584 -0.812765 H 1.726479 0.800456 -1.026956 Methanol-30water-NPT-pos-1_09572 FINAL SINGLE POINT ENERGY -115.608215070227 Magnitude (Debye) : 1.78345 O 2.599919 1.469761 -2.756537 H 1.978150 0.892404 -3.252109 C 2.731072 0.967001 -1.412284 H 3.379270 0.133347 -1.352749 H 3.110341 1.815317 -0.822054 H 1.740300 0.772031 -1.048557 Methanol-30water-NPT-pos-1_09573 FINAL SINGLE POINT ENERGY -115.608221525180 Magnitude (Debye) : 1.78389 O 2.592732 1.475245 -2.752577 H 1.985339 0.893725 -3.257785 C 2.730602 0.971399 -1.413212 H 3.361036 0.121760 -1.356725 H 3.090946 1.819590 -0.832261 H 1.749717 0.738772 -1.067477 Methanol-30water-NPT-pos-1_09574 FINAL SINGLE POINT ENERGY -115.608366143308 Magnitude (Debye) : 1.77085 O 2.585741 1.480648 -2.748846 H 1.992463 0.895760 -3.259485 C 2.729626 0.977167 -1.414835 H 3.350150 0.102651 -1.360487 H 3.074386 1.822014 -0.840951 H 1.751636 0.701521 -1.082084 Methanol-30water-NPT-pos-1_09575 FINAL SINGLE POINT ENERGY -115.608027139900 Magnitude (Debye) : 1.74683 O 2.579041 1.486063 -2.745422 H 1.998621 0.897620 -3.257740 C 2.728114 0.983564 -1.417223 H 3.345478 0.080864 -1.364478 H 3.061779 1.824483 -0.845626 H 1.746507 0.662038 -1.092137 Methanol-30water-NPT-pos-1_09576 FINAL SINGLE POINT ENERGY -115.606891438270 Magnitude (Debye) : 1.71881 O 2.572722 1.491588 -2.742332 H 2.002605 0.898163 -3.253466 C 2.725925 0.989703 -1.420316 H 3.344780 0.062550 -1.369181 H 3.053640 1.828257 -0.844455 H 1.737858 0.623113 -1.098538 Methanol-30water-NPT-pos-1_09577 FINAL SINGLE POINT ENERGY -115.605481789941 Magnitude (Debye) : 1.69615 O 2.566844 1.497293 -2.739576 H 2.003324 0.896497 -3.247541 C 2.722877 0.994853 -1.423922 H 3.346064 0.052983 -1.374968 H 3.049613 1.833140 -0.836951 H 1.730259 0.588050 -1.102633 Methanol-30water-NPT-pos-1_09578 FINAL SINGLE POINT ENERGY -115.604594042927 Magnitude (Debye) : 1.68734 O 2.561405 1.503196 -2.737161 H 2.000254 0.892477 -3.240394 C 2.718858 0.998601 -1.427759 H 3.348232 0.055365 -1.382032 H 3.048516 1.837377 -0.824169 H 1.727419 0.559869 -1.105611 Methanol-30water-NPT-pos-1_09579 FINAL SINGLE POINT ENERGY -115.604650805208 Magnitude (Debye) : 1.69698 O 2.556343 1.509255 -2.735126 H 1.993648 0.886927 -3.231859 C 2.713868 1.000875 -1.431505 H 3.351234 0.070474 -1.390392 H 3.048693 1.838404 -0.808266 H 1.731223 0.540676 -1.108210 Methanol-30water-NPT-pos-1_09580 FINAL SINGLE POINT ENERGY -115.605504170124 Magnitude (Debye) : 1.72370 O 2.551552 1.515395 -2.733547 H 1.984378 0.881410 -3.221405 C 2.708019 1.001879 -1.434868 H 3.356055 0.096701 -1.399930 H 3.048463 1.833940 -0.791726 H 1.741468 0.531292 -1.110619 Methanol-30water-NPT-pos-1_09581 FINAL SINGLE POINT ENERGY -115.606587912274 Magnitude (Debye) : 1.76043 O 2.546913 1.521537 -2.732509 H 1.973539 0.877695 -3.208574 C 2.701519 1.002015 -1.437640 H 3.364573 0.130376 -1.410424 H 3.046486 1.822837 -0.776651 H 1.755926 0.531065 -1.112457 Methanol-30water-NPT-pos-1_09582 FINAL SINGLE POINT ENERGY -115.607335698994 Magnitude (Debye) : 1.79672 O 2.542327 1.527632 -2.732085 H 1.962026 0.877201 -3.193372 C 2.694659 1.001791 -1.439743 H 3.379154 0.166517 -1.421607 H 3.041977 1.805506 -0.764287 H 1.770622 0.537850 -1.112830 Methanol-30water-NPT-pos-1_09583 FINAL SINGLE POINT ENERGY -115.607644599095 Magnitude (Debye) : 1.82269 O 2.537731 1.533678 -2.732301 H 1.950233 0.880616 -3.176465 C 2.687814 1.001679 -1.441235 H 3.401691 0.200264 -1.433206 H 3.034811 1.783958 -0.754790 H 1.780613 0.548315 -1.110543 Methanol-30water-NPT-pos-1_09584 FINAL SINGLE POINT ENERGY -115.607743329538 Magnitude (Debye) : 1.83295 O 2.533107 1.539714 -2.733118 H 1.937911 0.887772 -3.159148 C 2.681414 1.001935 -1.442282 H 3.432198 0.228593 -1.444943 H 3.025486 1.761519 -0.747223 H 1.781580 0.558788 -1.104629 Methanol-30water-NPT-pos-1_09585 FINAL SINGLE POINT ENERGY -115.607581422515 Magnitude (Debye) : 1.82851 O 2.528464 1.545797 -2.734424 H 1.924236 0.897807 -3.143091 C 2.675842 1.002483 -1.443083 H 3.467906 0.251134 -1.456465 H 3.014919 1.742162 -0.739890 H 1.771940 0.566504 -1.095114 Methanol-30water-NPT-pos-1_09586 FINAL SINGLE POINT ENERGY -115.606827195993 Magnitude (Debye) : 1.81578 O 2.523822 1.551967 -2.736054 H 1.908152 0.909617 -3.129946 C 2.671304 1.002994 -1.443772 H 3.503861 0.269446 -1.467268 H 3.004040 1.729455 -0.731088 H 1.754003 0.570453 -1.083481 Methanol-30water-NPT-pos-1_09587 FINAL SINGLE POINT ENERGY -115.605472289623 Magnitude (Debye) : 1.80321 O 2.519174 1.558217 -2.737823 H 1.888899 0.922465 -3.120899 C 2.667813 1.003120 -1.444363 H 3.534602 0.285571 -1.476709 H 2.993305 1.725430 -0.720101 H 1.732985 0.571151 -1.072309 Methanol-30water-NPT-pos-1_09588 FINAL SINGLE POINT ENERGY -115.604037095746 Magnitude (Debye) : 1.79795 O 2.514474 1.564473 -2.739575 H 1.866523 0.936433 -3.116364 C 2.665278 1.002691 -1.444751 H 3.555718 0.301012 -1.484113 H 2.982452 1.729970 -0.707844 H 1.714748 0.569747 -1.064345 Methanol-30water-NPT-pos-1_09589 FINAL SINGLE POINT ENERGY -115.603208080982 Magnitude (Debye) : 1.80374 O 2.509631 1.570615 -2.741204 H 1.842037 0.952428 -3.115963 C 2.663585 1.001790 -1.444769 H 3.564699 0.316337 -1.488894 H 2.970687 1.741117 -0.696645 H 1.703921 0.567244 -1.061691 Methanol-30water-NPT-pos-1_09590 FINAL SINGLE POINT ENERGY -115.603397147549 Magnitude (Debye) : 1.82013 O 2.504539 1.576508 -2.742659 H 1.817172 0.971746 -3.118776 C 2.662616 1.000698 -1.444275 H 3.561257 0.331101 -1.490669 H 2.957129 1.756015 -0.689312 H 1.702975 0.564112 -1.065390 Methanol-30water-NPT-pos-1_09591 FINAL SINGLE POINT ENERGY -115.604488307986 Magnitude (Debye) : 1.84301 O 2.499114 1.582045 -2.743932 H 1.793808 0.995488 -3.123696 C 2.662230 0.999823 -1.443219 H 3.547414 0.343861 -1.489323 H 2.941218 1.771882 -0.688145 H 1.711933 0.560142 -1.075311 Methanol-30water-NPT-pos-1_09592 FINAL SINGLE POINT ENERGY -115.605857147857 Magnitude (Debye) : 1.86591 O 2.493328 1.587177 -2.745035 H 1.773353 1.024072 -3.129764 C 2.662255 0.999641 -1.441687 H 3.527370 0.352273 -1.485048 H 2.922909 1.786661 -0.694280 H 1.728376 0.554412 -1.090223 Methanol-30water-NPT-pos-1_09593 FINAL SINGLE POINT ENERGY -115.606937225137 Magnitude (Debye) : 1.88188 O 2.487237 1.591918 -2.745973 H 1.756242 1.056990 -3.136417 C 2.662509 1.000630 -1.439901 H 3.506789 0.353534 -1.478310 H 2.902697 1.799340 -0.707414 H 1.747793 0.545368 -1.108026 Methanol-30water-NPT-pos-1_09594 FINAL SINGLE POINT ENERGY -115.607751289186 Magnitude (Debye) : 1.88551 O 2.480980 1.596337 -2.746729 H 1.741721 1.092833 -3.143589 C 2.662853 1.003150 -1.438202 H 3.491087 0.345483 -1.469725 H 2.881526 1.810050 -0.725803 H 1.764653 0.531192 -1.126275 Methanol-30water-NPT-pos-1_09595 FINAL SINGLE POINT ENERGY -115.608523387079 Magnitude (Debye) : 1.87443 O 2.474762 1.600524 -2.747254 H 1.728048 1.129614 -3.151617 C 2.663221 1.007242 -1.436984 H 3.483149 0.328165 -1.459888 H 2.860622 1.819954 -0.746506 H 1.774457 0.510674 -1.142964 Methanol-30water-NPT-pos-1_09596 FINAL SINGLE POINT ENERGY -115.608784756013 Magnitude (Debye) : 1.84998 O 2.468798 1.604550 -2.747487 H 1.713214 1.165336 -3.160870 C 2.663559 1.012508 -1.436595 H 3.482188 0.304679 -1.449298 H 2.841239 1.830833 -0.765937 H 1.775903 0.484316 -1.157223 Methanol-30water-NPT-pos-1_09597 FINAL SINGLE POINT ENERGY -115.607835359569 Magnitude (Debye) : 1.81677 O 2.463247 1.608438 -2.747396 H 1.695993 1.198642 -3.171235 C 2.663736 1.018206 -1.437266 H 3.484845 0.280321 -1.438422 H 2.824365 1.844237 -0.780779 H 1.771367 0.454778 -1.169335 Methanol-30water-NPT-pos-1_09598 FINAL SINGLE POINT ENERGY -115.605732562065 Magnitude (Debye) : 1.78146 O 2.458166 1.612152 -2.747018 H 1.676740 1.229129 -3.181744 C 2.663545 1.023552 -1.439058 H 3.487327 0.260732 -1.427786 H 2.810474 1.860419 -0.789018 H 1.765231 0.426093 -1.180118 Methanol-30water-NPT-pos-1_09599 FINAL SINGLE POINT ENERGY -115.603383615149 Magnitude (Debye) : 1.75077 O 2.453510 1.615629 -2.746461 H 1.657290 1.257130 -3.190678 C 2.662772 1.027998 -1.441866 H 3.486918 0.250391 -1.417997 H 2.799477 1.877719 -0.790533 H 1.761678 0.402313 -1.190275 Methanol-30water-NPT-pos-1_09600 FINAL SINGLE POINT ENERGY -115.601846050432 Magnitude (Debye) : 1.72955 O 2.449190 1.618811 -2.745866 H 1.640060 1.283194 -3.196103 C 2.661252 1.031338 -1.445456 H 3.482564 0.251893 -1.409709 H 2.790872 1.892987 -0.786815 H 1.763349 0.386481 -1.200101 Methanol-30water-NPT-pos-1_09601 FINAL SINGLE POINT ENERGY -115.601716681021 Magnitude (Debye) : 1.71957 O 2.445140 1.621683 -2.745376 H 1.626920 1.307624 -3.196524 C 2.658876 1.033672 -1.449543 H 3.474961 0.265723 -1.403557 H 2.783982 1.902772 -0.780115 H 1.770901 0.380104 -1.209448 Methanol-30water-NPT-pos-1_09602 FINAL SINGLE POINT ENERGY -115.602775042535 Magnitude (Debye) : 1.71938 O 2.441366 1.624282 -2.745093 H 1.618348 1.330261 -3.191345 C 2.655585 1.035321 -1.453866 H 3.466503 0.290247 -1.400082 H 2.778130 1.904489 -0.772566 H 1.783012 0.382962 -1.217784 Methanol-30water-NPT-pos-1_09603 FINAL SINGLE POINT ENERGY -115.604179000422 Magnitude (Debye) : 1.72522 O 2.437961 1.626690 -2.745066 H 1.613092 1.350468 -3.181045 C 2.651358 1.036764 -1.458249 H 3.461037 0.321943 -1.399646 H 2.772734 1.897135 -0.765609 H 1.796589 0.393085 -1.224271 Methanol-30water-NPT-pos-1_09604 FINAL SINGLE POINT ENERGY -115.605335784782 Magnitude (Debye) : 1.73225 O 2.435090 1.629014 -2.745287 H 1.608424 1.367297 -3.167020 C 2.646232 1.038531 -1.462621 H 3.463076 0.356163 -1.402396 H 2.767360 1.881554 -0.759697 H 1.807298 0.406986 -1.227889 Methanol-30water-NPT-pos-1_09605 FINAL SINGLE POINT ENERGY -115.606462545422 Magnitude (Debye) : 1.73640 O 2.432928 1.631359 -2.745721 H 1.601110 1.379840 -3.151037 C 2.640345 1.041034 -1.467010 H 3.476072 0.388668 -1.408313 H 2.761755 1.860346 -0.754210 H 1.810736 0.420436 -1.227721 Methanol-30water-NPT-pos-1_09606 FINAL SINGLE POINT ENERGY -115.607802768572 Magnitude (Debye) : 1.73600 O 2.431563 1.633792 -2.746345 H 1.588977 1.387683 -3.134452 C 2.633965 1.044346 -1.471493 H 3.500260 0.417314 -1.417311 H 2.755853 1.837403 -0.747632 H 1.804280 0.429858 -1.223433 Methanol-30water-NPT-pos-1_09607 FINAL SINGLE POINT ENERGY -115.608693293449 Magnitude (Debye) : 1.73232 O 2.430915 1.636327 -2.747187 H 1.572250 1.391241 -3.117667 C 2.627438 1.048140 -1.476114 H 3.531805 0.442479 -1.429244 H 2.749702 1.816946 -0.738128 H 1.788690 0.433697 -1.215739 Methanol-30water-NPT-pos-1_09608 FINAL SINGLE POINT ENERGY -115.608274655031 Magnitude (Debye) : 1.72840 O 2.430738 1.638928 -2.748312 H 1.553586 1.391699 -3.100264 C 2.621080 1.051875 -1.480806 H 3.564266 0.465896 -1.443759 H 2.743303 1.802208 -0.724563 H 1.768040 0.432679 -1.206427 Methanol-30water-NPT-pos-1_09609 FINAL SINGLE POINT ENERGY -115.606699048584 Magnitude (Debye) : 1.72709 O 2.430700 1.641536 -2.749784 H 1.536754 1.390627 -3.081681 C 2.615124 1.055087 -1.485359 H 3.591048 0.489181 -1.460183 H 2.736439 1.794375 -0.707488 H 1.747924 0.428841 -1.197840 Methanol-30water-NPT-pos-1_09610 FINAL SINGLE POINT ENERGY -115.605006251958 Magnitude (Debye) : 1.73014 O 2.430493 1.644094 -2.751631 H 1.524984 1.389519 -3.061851 C 2.609731 1.057554 -1.489444 H 3.607202 0.513062 -1.477541 H 2.728653 1.792526 -0.689321 H 1.733436 0.424309 -1.192195 Methanol-30water-NPT-pos-1_09611 FINAL SINGLE POINT ENERGY -115.604220044361 Magnitude (Debye) : 1.73862 O 2.429907 1.646573 -2.753831 H 1.519795 1.389459 -3.041480 C 2.605008 1.059305 -1.492707 H 3.610239 0.537224 -1.494674 H 2.719395 1.794521 -0.673514 H 1.727961 0.420522 -1.191104 Methanol-30water-NPT-pos-1_09612 FINAL SINGLE POINT ENERGY -115.604595304452 Magnitude (Debye) : 1.75354 O 2.428869 1.648975 -2.756319 H 1.520498 1.390941 -3.021996 C 2.600997 1.060547 -1.494871 H 3.600443 0.560360 -1.510374 H 2.708223 1.798109 -0.663339 H 1.732724 0.417915 -1.195354 Methanol-30water-NPT-pos-1_09613 FINAL SINGLE POINT ENERGY -115.605452761325 Magnitude (Debye) : 1.77526 O 2.427443 1.651336 -2.759002 H 1.524309 1.393852 -3.005301 C 2.597652 1.061608 -1.495812 H 3.580987 0.580280 -1.523525 H 2.694934 1.801683 -0.660947 H 1.746723 0.415811 -1.204835 Methanol-30water-NPT-pos-1_09614 FINAL SINGLE POINT ENERGY -115.605901229166 Magnitude (Debye) : 1.80202 O 2.425790 1.653706 -2.761779 H 1.527212 1.397654 -2.993376 C 2.594842 1.062900 -1.495590 H 3.557709 0.594121 -1.533234 H 2.679608 1.804616 -0.666898 H 1.766878 0.412436 -1.218596 Methanol-30water-NPT-pos-1_09615 FINAL SINGLE POINT ENERGY -115.605902420090 Magnitude (Debye) : 1.82916 O 2.424068 1.656121 -2.764572 H 1.525621 1.401800 -2.987757 C 2.592389 1.064844 -1.494446 H 3.537931 0.598945 -1.538925 H 2.662592 1.807326 -0.680051 H 1.788570 0.405165 -1.235055 Methanol-30water-NPT-pos-1_09616 FINAL SINGLE POINT ENERGY -115.606235273707 Magnitude (Debye) : 1.85026 O 2.422335 1.658571 -2.767343 H 1.518255 1.406209 -2.989082 C 2.590185 1.067734 -1.492765 H 3.527773 0.592951 -1.540298 H 2.644434 1.811147 -0.697754 H 1.806922 0.391318 -1.252468 Methanol-30water-NPT-pos-1_09617 FINAL SINGLE POINT ENERGY -115.607129382818 Magnitude (Debye) : 1.85982 O 2.420501 1.660985 -2.770105 H 1.506881 1.411437 -2.996952 C 2.588290 1.071525 -1.491006 H 3.529036 0.576863 -1.537165 H 2.625773 1.817945 -0.716362 H 1.818724 0.369586 -1.269533 Methanol-30water-NPT-pos-1_09618 FINAL SINGLE POINT ENERGY -115.607678957271 Magnitude (Debye) : 1.85542 O 2.418378 1.663253 -2.772883 H 1.495287 1.418372 -3.010174 C 2.586880 1.075759 -1.489595 H 3.538431 0.554260 -1.529366 H 2.607186 1.829368 -0.732203 H 1.823846 0.341323 -1.285740 Methanol-30water-NPT-pos-1_09619 FINAL SINGLE POINT ENERGY -115.607183838151 Magnitude (Debye) : 1.83823 O 2.415793 1.665263 -2.775692 H 1.487385 1.427740 -3.027189 C 2.586093 1.079734 -1.488816 H 3.549954 0.530363 -1.516910 H 2.589059 1.845830 -0.742820 H 1.824854 0.310489 -1.301150 Methanol-30water-NPT-pos-1_09620 FINAL SINGLE POINT ENERGY -115.606013205433 Magnitude (Debye) : 1.81225 O 2.412671 1.666931 -2.778527 H 1.485668 1.439747 -3.046466 C 2.585937 1.082820 -1.488751 H 3.557908 0.510327 -1.500165 H 2.571596 1.865788 -0.747847 H 1.825259 0.282181 -1.315908 Methanol-30water-NPT-pos-1_09621 FINAL SINGLE POINT ENERGY -115.605003288362 Magnitude (Debye) : 1.78316 O 2.409078 1.668222 -2.781353 H 1.490432 1.453962 -3.066788 C 2.586293 1.084660 -1.489308 H 3.558638 0.498108 -1.479905 H 2.554917 1.885960 -0.748859 H 1.827891 0.260958 -1.329920 Methanol-30water-NPT-pos-1_09622 FINAL SINGLE POINT ENERGY -115.604684149828 Magnitude (Debye) : 1.75713 O 2.405226 1.669150 -2.784117 H 1.499693 1.469379 -3.087431 C 2.586948 1.085201 -1.490302 H 3.551071 0.495974 -1.457238 H 2.539136 1.902435 -0.748363 H 1.834127 0.249807 -1.342819 Methanol-30water-NPT-pos-1_09623 FINAL SINGLE POINT ENERGY -115.604958599493 Magnitude (Debye) : 1.73908 O 2.401435 1.669765 -2.786746 H 1.509794 1.484646 -3.108195 C 2.587612 1.084642 -1.491560 H 3.536752 0.504351 -1.433441 H 2.524364 1.911913 -0.748678 H 1.843714 0.249699 -1.354032 Methanol-30water-NPT-pos-1_09624 FINAL SINGLE POINT ENERGY -115.605277926474 Magnitude (Debye) : 1.73075 O 2.398046 1.670136 -2.789175 H 1.516812 1.498414 -3.129139 C 2.587940 1.083378 -1.492981 H 3.519700 0.521803 -1.409749 H 2.510635 1.912551 -0.751201 H 1.854853 0.259465 -1.362872 Methanol-30water-NPT-pos-1_09625 FINAL SINGLE POINT ENERGY -115.605090250573 Magnitude (Debye) : 1.72976 O 2.395306 1.670331 -2.791388 H 1.518398 1.509700 -3.150010 C 2.587572 1.081942 -1.494577 H 3.505871 0.545296 -1.387147 H 2.497840 1.904357 -0.756082 H 1.864455 0.275880 -1.368629 Methanol-30water-NPT-pos-1_09626 FINAL SINGLE POINT ENERGY -115.604478096260 Magnitude (Debye) : 1.73083 O 2.393293 1.670400 -2.793449 H 1.514975 1.518060 -3.169731 C 2.586220 1.080894 -1.496478 H 3.501610 0.571074 -1.366278 H 2.485676 1.889242 -0.762176 H 1.868740 0.294181 -1.370677 Methanol-30water-NPT-pos-1_09627 FINAL SINGLE POINT ENERGY -115.604180320103 Magnitude (Debye) : 1.72861 O 2.391925 1.670379 -2.795485 H 1.509317 1.523460 -3.186475 C 2.583801 1.080601 -1.498881 H 3.510857 0.596222 -1.347654 H 2.473654 1.870733 -0.767243 H 1.864446 0.309320 -1.368655 Methanol-30water-NPT-pos-1_09628 FINAL SINGLE POINT ENERGY -115.604542535906 Magnitude (Debye) : 1.72004 O 2.391044 1.670286 -2.797619 H 1.504882 1.526032 -3.198320 C 2.580487 1.081049 -1.501949 H 3.532612 0.619907 -1.332083 H 2.461176 1.853161 -0.768551 H 1.850493 0.317854 -1.362701 Methanol-30water-NPT-pos-1_09629 FINAL SINGLE POINT ENERGY -115.605076738152 Magnitude (Debye) : 1.70523 O 2.390515 1.670134 -2.799919 H 1.504152 1.525898 -3.203977 C 2.576593 1.081870 -1.505702 H 3.561147 0.643067 -1.320802 H 2.447718 1.840297 -0.763984 H 1.829033 0.319285 -1.353644 Methanol-30water-NPT-pos-1_09630 FINAL SINGLE POINT ENERGY -115.605216257786 Magnitude (Debye) : 1.68715 O 2.390277 1.669929 -2.802367 H 1.507674 1.523092 -3.203233 C 2.572377 1.082610 -1.509953 H 3.588797 0.667043 -1.315096 H 2.433057 1.833915 -0.753302 H 1.804809 0.315727 -1.342925 Methanol-30water-NPT-pos-1_09631 FINAL SINGLE POINT ENERGY -115.604924993692 Magnitude (Debye) : 1.67091 O 2.390371 1.669679 -2.804863 H 1.513882 1.517538 -3.197031 C 2.567946 1.082990 -1.514329 H 3.608800 0.692546 -1.315817 H 2.417411 1.833281 -0.738652 H 1.783315 0.310339 -1.332275 Methanol-30water-NPT-pos-1_09632 FINAL SINGLE POINT ENERGY -115.604685385383 Magnitude (Debye) : 1.66264 O 2.390903 1.669391 -2.807258 H 1.519636 1.509073 -3.187200 C 2.563283 1.082986 -1.518381 H 3.616829 0.719364 -1.323118 H 2.401343 1.835961 -0.723798 H 1.769126 0.305864 -1.323342 Methanol-30water-NPT-pos-1_09633 FINAL SINGLE POINT ENERGY -115.605075290454 Magnitude (Debye) : 1.66763 O 2.391978 1.669072 -2.809406 H 1.521552 1.497571 -3.175827 C 2.558290 1.082771 -1.521718 H 3.611557 0.746435 -1.336395 H 2.385540 1.839177 -0.712692 H 1.765028 0.303863 -1.317420 Methanol-30water-NPT-pos-1_09634 FINAL SINGLE POINT ENERGY -115.606099983840 Magnitude (Debye) : 1.68804 O 2.393596 1.668716 -2.811232 H 1.517803 1.483196 -3.164478 C 2.552821 1.082639 -1.524105 H 3.594864 0.772003 -1.354326 H 2.370582 1.840845 -0.708287 H 1.771741 0.304445 -1.315310 Methanol-30water-NPT-pos-1_09635 FINAL SINGLE POINT ENERGY -115.606926446643 Magnitude (Debye) : 1.72139 O 2.395591 1.668299 -2.812770 H 1.509321 1.466647 -3.153743 C 2.546702 1.082958 -1.525510 H 3.571826 0.793797 -1.374967 H 2.356817 1.840037 -0.711943 H 1.787907 0.306202 -1.317241 Methanol-30water-NPT-pos-1_09636 FINAL SINGLE POINT ENERGY -115.606859022158 Magnitude (Debye) : 1.76080 O 2.397650 1.667780 -2.814143 H 1.499375 1.449155 -3.143470 C 2.539770 1.084124 -1.526089 H 3.549956 0.809384 -1.396010 H 2.344281 1.837067 -0.723258 H 1.810272 0.306298 -1.322873 Methanol-30water-NPT-pos-1_09637 FINAL SINGLE POINT ENERGY -115.606408372045 Magnitude (Debye) : 1.79729 O 2.399417 1.667108 -2.815499 H 1.491903 1.432180 -3.133400 C 2.531997 1.086472 -1.526135 H 3.536820 0.816841 -1.415250 H 2.332688 1.833376 -0.740165 H 1.834314 0.300917 -1.331413 Methanol-30water-NPT-pos-1_09638 FINAL SINGLE POINT ENERGY -115.606632054416 Magnitude (Debye) : 1.82277 O 2.400596 1.666240 -2.816960 H 1.489829 1.417017 -3.123665 C 2.523660 1.090126 -1.525985 H 3.536261 0.815660 -1.431083 H 2.321455 1.831236 -0.759267 H 1.855626 0.286513 -1.341956 Methanol-30water-NPT-pos-1_09639 FINAL SINGLE POINT ENERGY -115.607480951127 Magnitude (Debye) : 1.83249 O 2.401021 1.665150 -2.818589 H 1.494072 1.404474 -3.114968 C 2.515352 1.094841 -1.525938 H 3.546111 0.807235 -1.442631 H 2.309830 1.833153 -0.776551 H 1.871735 0.261789 -1.353923 Methanol-30water-NPT-pos-1_09640 FINAL SINGLE POINT ENERGY -115.607928137887 Magnitude (Debye) : 1.82600 O 2.400685 1.663843 -2.820384 H 1.503255 1.394691 -3.108533 C 2.507736 1.100017 -1.526188 H 3.559849 0.794401 -1.449453 H 2.297132 1.840861 -0.788564 H 1.883009 0.229128 -1.367253 Methanol-30water-NPT-pos-1_09641 FINAL SINGLE POINT ENERGY -115.607345497871 Magnitude (Debye) : 1.80704 O 2.399725 1.662357 -2.822288 H 1.514081 1.387119 -3.105914 C 2.501288 1.104922 -1.526774 H 3.570282 0.780452 -1.451293 H 2.283067 1.854224 -0.793717 H 1.891745 0.193972 -1.382121 Methanol-30water-NPT-pos-1_09642 FINAL SINGLE POINT ENERGY -115.606107479954 Magnitude (Debye) : 1.78253 O 2.398356 1.660749 -2.824217 H 1.522479 1.380767 -3.108620 C 2.496215 1.108973 -1.527579 H 3.572175 0.768351 -1.448035 H 2.267918 1.870836 -0.792830 H 1.900432 0.162657 -1.398507 Methanol-30water-NPT-pos-1_09643 FINAL SINGLE POINT ENERGY -115.605120681439 Magnitude (Debye) : 1.76037 O 2.396769 1.659074 -2.826102 H 1.525443 1.374726 -3.117562 C 2.492489 1.111868 -1.528398 H 3.563247 0.760296 -1.439742 H 2.252429 1.886799 -0.788492 H 1.910579 0.140424 -1.416020 Methanol-30water-NPT-pos-1_09644 FINAL SINGLE POINT ENERGY -115.604899061653 Magnitude (Debye) : 1.74688 O 2.395028 1.657357 -2.827947 H 1.522688 1.368731 -3.132525 C 2.489909 1.113573 -1.529034 H 3.544317 0.757522 -1.426670 H 2.237453 1.898110 -0.783774 H 1.922363 0.130394 -1.433939 Methanol-30water-NPT-pos-1_09645 FINAL SINGLE POINT ENERGY -115.605162649915 Magnitude (Debye) : 1.74474 O 2.393054 1.655589 -2.829834 H 1.516816 1.363282 -3.152042 C 2.488138 1.114258 -1.529372 H 3.519146 0.760195 -1.409204 H 2.223609 1.901810 -0.781164 H 1.934689 0.133211 -1.451346 Methanol-30water-NPT-pos-1_09646 FINAL SINGLE POINT ENERGY -115.605365401658 Magnitude (Debye) : 1.75232 O 2.390709 1.653755 -2.831902 H 1.511854 1.359226 -3.173812 C 2.486742 1.114241 -1.529408 H 3.493928 0.767428 -1.387740 H 2.211063 1.896588 -0.781992 H 1.945383 0.146978 -1.467255 Methanol-30water-NPT-pos-1_09647 FINAL SINGLE POINT ENERGY -115.605434092427 Magnitude (Debye) : 1.76446 O 2.387897 1.651862 -2.834285 H 1.511345 1.357179 -3.195373 C 2.485287 1.113931 -1.529250 H 3.475856 0.777616 -1.362639 H 2.199430 1.882979 -0.786224 H 1.951476 0.167413 -1.480737 Methanol-30water-NPT-pos-1_09648 FINAL SINGLE POINT ENERGY -115.605858634777 Magnitude (Debye) : 1.77464 O 2.384633 1.649961 -2.837072 H 1.517028 1.357138 -3.214719 C 2.483525 1.113707 -1.529089 H 3.470363 0.789228 -1.334437 H 2.187783 1.863331 -0.792450 H 1.949770 0.188534 -1.491041 Methanol-30water-NPT-pos-1_09649 FINAL SINGLE POINT ENERGY -115.606814998087 Magnitude (Debye) : 1.77736 O 2.381070 1.648142 -2.840271 H 1.528283 1.358358 -3.230752 C 2.481549 1.113747 -1.529135 H 3.478196 0.801662 -1.304332 H 2.174780 1.841446 -0.798148 H 1.937875 0.204379 -1.497714 Methanol-30water-NPT-pos-1_09650 FINAL SINGLE POINT ENERGY -115.607724324600 Magnitude (Debye) : 1.77001 O 2.377479 1.646522 -2.843791 H 1.542234 1.359425 -3.243498 C 2.479713 1.113897 -1.529542 H 3.494914 0.815310 -1.274458 H 2.158974 1.821677 -0.800413 H 1.915566 0.211485 -1.500641 Methanol-30water-NPT-pos-1_09651 FINAL SINGLE POINT ENERGY -115.607897198672 Magnitude (Debye) : 1.75394 O 2.374201 1.645222 -2.847461 H 1.554571 1.358558 -3.253945 C 2.478328 1.113742 -1.530335 H 3.513385 0.830820 -1.247509 H 2.139380 1.807459 -0.797263 H 1.885540 0.210434 -1.500019 Methanol-30water-NPT-pos-1_09652 FINAL SINGLE POINT ENERGY -115.607246105398 Magnitude (Debye) : 1.73440 O 2.371538 1.644329 -2.851082 H 1.561251 1.354167 -3.263316 C 2.477434 1.112853 -1.531377 H 3.526861 0.848413 -1.226006 H 2.116101 1.799961 -0.788940 H 1.852705 0.204962 -1.496291 Methanol-30water-NPT-pos-1_09653 FINAL SINGLE POINT ENERGY -115.606175611762 Magnitude (Debye) : 1.71915 O 2.369638 1.643859 -2.854510 H 1.560554 1.345556 -3.272006 C 2.476773 1.111019 -1.532392 H 3.530824 0.867681 -1.211748 H 2.090535 1.797913 -0.778116 H 1.822535 0.199638 -1.490074 Methanol-30water-NPT-pos-1_09654 FINAL SINGLE POINT ENERGY -115.605135327008 Magnitude (Debye) : 1.71580 O 2.368433 1.643741 -2.857709 H 1.554040 1.333302 -3.278977 C 2.475897 1.108293 -1.533078 H 3.523651 0.887679 -1.205528 H 2.064940 1.798708 -0.768729 H 1.799620 0.198013 -1.482099 Methanol-30water-NPT-pos-1_09655 FINAL SINGLE POINT ENERGY -115.604447821832 Magnitude (Debye) : 1.72921 O 2.367699 1.643845 -2.860724 H 1.545515 1.318966 -3.282216 C 2.474271 1.104931 -1.533231 H 3.506793 0.907067 -1.207002 H 2.041686 1.799763 -0.764445 H 1.786914 0.201812 -1.473148 Methanol-30water-NPT-pos-1_09656 FINAL SINGLE POINT ENERGY -115.604247063230 Magnitude (Debye) : 1.75982 O 2.367176 1.644021 -2.863614 H 1.538958 1.304400 -3.279812 C 2.471343 1.101304 -1.532816 H 3.484708 0.924279 -1.214657 H 2.022645 1.799382 -0.767628 H 1.785430 0.210748 -1.463985 Methanol-30water-NPT-pos-1_09657 FINAL SINGLE POINT ENERGY -115.604485092916 Magnitude (Debye) : 1.80336 O 2.366664 1.644143 -2.866400 H 1.536862 1.291110 -3.270822 C 2.466630 1.097850 -1.531974 H 3.464203 0.937738 -1.226032 H 2.008859 1.797085 -0.778934 H 1.794139 0.222524 -1.455295 Methanol-30water-NPT-pos-1_09658 FINAL SINGLE POINT ENERGY -115.605115659606 Magnitude (Debye) : 1.85197 O 2.366074 1.644128 -2.869047 H 1.539449 1.279878 -3.255648 C 2.459884 1.095027 -1.530974 H 3.452382 0.946251 -1.238426 H 2.000398 1.793645 -0.797275 H 1.810043 0.232944 -1.447601 Methanol-30water-NPT-pos-1_09659 FINAL SINGLE POINT ENERGY -115.605989707469 Magnitude (Debye) : 1.89653 O 2.365440 1.643939 -2.871469 H 1.544638 1.270629 -3.235986 C 2.451333 1.093238 -1.530119 H 3.453191 0.949454 -1.250011 H 1.996348 1.790976 -0.819964 H 1.828725 0.236505 -1.441209 Methanol-30water-NPT-pos-1_09660 FINAL SINGLE POINT ENERGY -115.606717314518 Magnitude (Debye) : 1.92948 O 2.364889 1.643570 -2.873546 H 1.548733 1.262580 -3.214404 C 2.441747 1.092709 -1.529674 H 3.464937 0.947997 -1.260487 H 1.994969 1.791784 -0.843136 H 1.845782 0.228099 -1.436238 Methanol-30water-NPT-pos-1_09661 FINAL SINGLE POINT ENERGY -115.607060432018 Magnitude (Debye) : 1.94682 O 2.364561 1.643016 -2.875172 H 1.547916 1.254800 -3.193557 C 2.432131 1.093354 -1.529829 H 3.481403 0.943236 -1.270615 H 1.994166 1.798745 -0.862630 H 1.858850 0.205769 -1.432814 Methanol-30water-NPT-pos-1_09662 FINAL SINGLE POINT ENERGY -115.606846533331 Magnitude (Debye) : 1.94857 O 2.364501 1.642221 -2.876296 H 1.540191 1.247067 -3.175296 C 2.423293 1.094768 -1.530669 H 3.495283 0.936733 -1.281241 H 1.992322 1.813197 -0.875363 H 1.868578 0.172552 -1.431238 Methanol-30water-NPT-pos-1_09663 FINAL SINGLE POINT ENERGY -115.605789299441 Magnitude (Debye) : 1.93791 O 2.364582 1.641067 -2.876947 H 1.526532 1.240422 -3.160260 C 2.415645 1.096440 -1.532137 H 3.500931 0.929906 -1.292698 H 1.989059 1.833963 -0.880532 H 1.877467 0.135331 -1.431903 Methanol-30water-NPT-pos-1_09664 FINAL SINGLE POINT ENERGY -115.604020509255 Magnitude (Debye) : 1.91975 O 2.364548 1.639397 -2.877210 H 1.510238 1.236889 -3.148184 C 2.409263 1.098004 -1.534051 H 3.495555 0.923869 -1.304683 H 1.985305 1.857365 -0.879688 H 1.887930 0.101824 -1.435065 Methanol-30water-NPT-pos-1_09665 FINAL SINGLE POINT ENERGY -115.602301805684 Magnitude (Debye) : 1.89960 O 2.364109 1.637078 -2.877188 H 1.495123 1.238591 -3.138523 C 2.404006 1.099318 -1.536180 H 3.479502 0.919354 -1.316330 H 1.982590 1.878552 -0.875665 H 1.901157 0.078203 -1.440719 Methanol-30water-NPT-pos-1_09666 FINAL SINGLE POINT ENERGY -115.601449702070 Magnitude (Debye) : 1.88246 O 2.363046 1.634046 -2.876981 H 1.483884 1.246984 -3.130901 C 2.399596 1.100409 -1.538332 H 3.456174 0.916663 -1.326337 H 1.982217 1.893133 -0.871283 H 1.916894 0.068061 -1.448599 Methanol-30water-NPT-pos-1_09667 FINAL SINGLE POINT ENERGY -115.601697617582 Magnitude (Debye) : 1.87145 O 2.361265 1.630323 -2.876673 H 1.477239 1.262500 -3.125321 C 2.395682 1.101408 -1.540403 H 3.431570 0.915648 -1.333136 H 1.984769 1.898249 -0.868519 H 1.933616 0.072143 -1.458223 Methanol-30water-NPT-pos-1_09668 FINAL SINGLE POINT ENERGY -115.602761141207 Magnitude (Debye) : 1.86669 O 2.358827 1.626018 -2.876336 H 1.473772 1.284529 -3.122174 C 2.391936 1.102515 -1.542385 H 3.412898 0.915839 -1.335213 H 1.989953 1.893054 -0.868140 H 1.948768 0.088290 -1.468928 Methanol-30water-NPT-pos-1_09669 FINAL SINGLE POINT ENERGY -115.604127851414 Magnitude (Debye) : 1.86525 O 2.355925 1.621302 -2.876036 H 1.470388 1.311710 -3.122111 C 2.388253 1.103964 -1.544356 H 3.405864 0.916803 -1.331644 H 1.996629 1.878832 -0.869563 H 1.959065 0.111501 -1.479895 Methanol-30water-NPT-pos-1_09670 FINAL SINGLE POINT ENERGY -115.605295773565 Magnitude (Debye) : 1.86217 O 2.352828 1.616371 -2.875834 H 1.463505 1.342479 -3.125722 C 2.384930 1.105955 -1.546440 H 3.411748 0.918533 -1.322668 H 2.002955 1.858850 -0.870891 H 1.961018 0.134616 -1.490219 Methanol-30water-NPT-pos-1_09671 FINAL SINGLE POINT ENERGY -115.606218373906 Magnitude (Debye) : 1.85201 O 2.349758 1.611392 -2.875805 H 1.450904 1.375727 -3.133038 C 2.382619 1.108542 -1.548769 H 3.426740 0.921458 -1.309819 H 2.006703 1.837750 -0.869278 H 1.951924 0.150420 -1.499051 Methanol-30water-NPT-pos-1_09672 FINAL SINGLE POINT ENERGY -115.607210939401 Magnitude (Debye) : 1.83004 O 2.346791 1.606489 -2.876053 H 1.433249 1.411078 -3.143103 C 2.381982 1.111501 -1.551432 H 3.444186 0.926014 -1.295444 H 2.005883 1.820171 -0.861963 H 1.931239 0.155039 -1.505777 Methanol-30water-NPT-pos-1_09673 FINAL SINGLE POINT ENERGY -115.608066936126 Magnitude (Debye) : 1.79400 O 2.343841 1.601744 -2.876705 H 1.413975 1.448548 -3.154010 C 2.383324 1.114352 -1.554385 H 3.457555 0.932258 -1.281983 H 1.999582 1.808884 -0.847905 H 1.901393 0.150087 -1.510086 Methanol-30water-NPT-pos-1_09674 FINAL SINGLE POINT ENERGY -115.608221691615 Magnitude (Debye) : 1.74607 O 2.340749 1.597233 -2.877871 H 1.397574 1.487938 -3.163445 C 2.386446 1.116572 -1.557388 H 3.462339 0.939780 -1.271425 H 1.988554 1.803692 -0.828929 H 1.867091 0.141233 -1.511900 Methanol-30water-NPT-pos-1_09675 FINAL SINGLE POINT ENERGY -115.607655826460 Magnitude (Debye) : 1.69387 O 2.337393 1.593035 -2.879618 H 1.387614 1.528577 -3.169375 C 2.390757 1.117814 -1.560059 H 3.456848 0.947803 -1.264995 H 1.974965 1.802127 -0.809240 H 1.833648 0.134863 -1.511288 Methanol-30water-NPT-pos-1_09676 FINAL SINGLE POINT ENERGY -115.606968696900 Magnitude (Debye) : 1.64910 O 2.333760 1.589231 -2.881955 H 1.385493 1.569457 -3.170555 C 2.395438 1.117954 -1.562024 H 3.442456 0.955274 -1.262981 H 1.961528 1.801175 -0.793685 H 1.805612 0.135699 -1.508419 Methanol-30water-NPT-pos-1_09677 FINAL SINGLE POINT ENERGY -115.606617691171 Magnitude (Debye) : 1.62392 O 2.329981 1.585888 -2.884835 H 1.390027 1.609544 -3.166759 C 2.399592 1.117045 -1.563056 H 3.423520 0.960939 -1.264670 H 1.950666 1.798646 -0.786149 H 1.786076 0.145983 -1.503546 Methanol-30water-NPT-pos-1_09678 FINAL SINGLE POINT ENERGY -115.606702487241 Magnitude (Debye) : 1.62634 O 2.326320 1.583048 -2.888173 H 1.397744 1.648084 -3.158724 C 2.402363 1.115270 -1.563136 H 3.406635 0.963456 -1.268497 H 1.944027 1.793768 -0.788697 H 1.776409 0.165403 -1.496977 Methanol-30water-NPT-pos-1_09679 FINAL SINGLE POINT ENERGY -115.607311270378 Magnitude (Debye) : 1.65639 O 2.323120 1.580708 -2.891858 H 1.403980 1.684803 -3.147773 C 2.403137 1.112904 -1.562441 H 3.398540 0.961671 -1.272659 H 1.942281 1.787313 -0.801295 H 1.776097 0.191149 -1.489038 Methanol-30water-NPT-pos-1_09680 FINAL SINGLE POINT ENERGY -115.608132865747 Magnitude (Debye) : 1.70541 O 2.320668 1.578834 -2.895782 H 1.404886 1.719816 -3.135149 C 2.401824 1.110276 -1.561270 H 3.402814 0.955072 -1.276128 H 1.945051 1.781536 -0.821807 H 1.782645 0.218005 -1.479997 Methanol-30water-NPT-pos-1_09681 FINAL SINGLE POINT ENERGY -115.608269571840 Magnitude (Debye) : 1.75907 O 2.319070 1.577378 -2.899874 H 1.399508 1.753206 -3.121396 C 2.399012 1.107723 -1.559977 H 3.417647 0.944091 -1.279293 H 1.951019 1.779911 -0.846295 H 1.791820 0.238874 -1.469979 Methanol-30water-NPT-pos-1_09682 FINAL SINGLE POINT ENERGY -115.607673137109 Magnitude (Debye) : 1.80259 O 2.318197 1.576308 -2.904095 H 1.390339 1.784580 -3.106305 C 2.395745 1.105508 -1.558939 H 3.436975 0.929948 -1.283552 H 1.958325 1.786363 -0.869910 H 1.798837 0.246626 -1.458956 Methanol-30water-NPT-pos-1_09683 FINAL SINGLE POINT ENERGY -115.607594104279 Magnitude (Debye) : 1.82595 O 2.317778 1.575603 -2.908397 H 1.381787 1.813041 -3.089470 C 2.392990 1.103704 -1.558475 H 3.453742 0.914159 -1.290337 H 1.965442 1.803680 -0.888565 H 1.800658 0.237496 -1.446953 Methanol-30water-NPT-pos-1_09684 FINAL SINGLE POINT ENERGY -115.608407764428 Magnitude (Debye) : 1.82675 O 2.317528 1.575230 -2.912686 H 1.377923 1.837570 -3.070859 C 2.391191 1.102144 -1.558717 H 3.462502 0.898122 -1.300450 H 1.972142 1.831652 -0.900719 H 1.797738 0.213746 -1.434377 Methanol-30water-NPT-pos-1_09685 FINAL SINGLE POINT ENERGY -115.608966788441 Magnitude (Debye) : 1.81008 O 2.317248 1.575119 -2.916815 H 1.380895 1.857513 -3.051037 C 2.390227 1.100569 -1.559569 H 3.460568 0.882886 -1.313884 H 1.979708 1.866481 -0.907774 H 1.793246 0.182609 -1.422088 Methanol-30water-NPT-pos-1_09686 FINAL SINGLE POINT ENERGY -115.608467702898 Magnitude (Debye) : 1.78614 O 2.316887 1.575161 -2.920616 H 1.390288 1.872925 -3.031089 C 2.389656 1.098811 -1.560826 H 3.448303 0.869029 -1.329894 H 1.990091 1.902185 -0.912749 H 1.790729 0.152659 -1.411124 Methanol-30water-NPT-pos-1_09687 FINAL SINGLE POINT ENERGY -115.607125686141 Magnitude (Debye) : 1.76668 O 2.316540 1.575215 -2.923937 H 1.403238 1.884716 -3.012399 C 2.388946 1.096860 -1.562319 H 3.429029 0.856563 -1.347146 H 2.004858 1.932772 -0.918551 H 1.792492 0.130931 -1.402397 Methanol-30water-NPT-pos-1_09688 FINAL SINGLE POINT ENERGY -115.605748196360 Magnitude (Debye) : 1.76088 O 2.316410 1.575129 -2.926674 H 1.415341 1.894471 -2.996353 C 2.387605 1.094831 -1.563994 H 3.408481 0.844899 -1.363947 H 2.024615 1.953785 -0.926939 H 1.799129 0.121765 -1.396520 Methanol-30water-NPT-pos-1_09689 FINAL SINGLE POINT ENERGY -115.605293940824 Magnitude (Debye) : 1.77225 O 2.316694 1.574772 -2.928785 H 1.422444 1.903863 -2.984047 C 2.385283 1.092905 -1.565913 H 3.393322 0.833052 -1.378645 H 2.048914 1.963004 -0.938192 H 1.809600 0.126588 -1.393731 Methanol-30water-NPT-pos-1_09690 FINAL SINGLE POINT ENERGY -115.605939638345 Magnitude (Debye) : 1.79782 O 2.317454 1.574087 -2.930290 H 1.422793 1.913806 -2.976121 C 2.381960 1.091269 -1.568223 H 3.388533 0.820195 -1.390180 H 2.076399 1.960695 -0.951082 H 1.821402 0.143900 -1.393821 Methanol-30water-NPT-pos-1_09691 FINAL SINGLE POINT ENERGY -115.606447877910 Magnitude (Debye) : 1.82931 O 2.318556 1.573120 -2.931256 H 1.418021 1.923942 -2.972799 C 2.378104 1.090061 -1.571127 H 3.394906 0.806296 -1.398481 H 2.105069 1.949632 -0.962981 H 1.830752 0.169272 -1.396074 Methanol-30water-NPT-pos-1_09692 FINAL SINGLE POINT ENERGY -115.605664147046 Magnitude (Debye) : 1.85534 O 2.319739 1.571990 -2.931775 H 1.412051 1.932943 -2.974039 C 2.374626 1.089355 -1.574877 H 3.408788 0.792214 -1.404378 H 2.132649 1.934727 -0.970201 H 1.832983 0.195819 -1.399297 Methanol-30water-NPT-pos-1_09693 FINAL SINGLE POINT ENERGY -115.604671460547 Magnitude (Debye) : 1.86452 O 2.320740 1.570837 -2.931938 H 1.408949 1.939321 -2.979629 C 2.372560 1.089154 -1.579716 H 3.424240 0.779138 -1.409105 H 2.157129 1.921713 -0.968925 H 1.823647 0.216112 -1.402122 Methanol-30water-NPT-pos-1_09694 FINAL SINGLE POINT ENERGY -115.605514817483 Magnitude (Debye) : 1.84879 O 2.321396 1.569768 -2.931822 H 1.411211 1.942130 -2.989232 C 2.372639 1.089349 -1.585734 H 3.435552 0.767925 -1.413834 H 2.177356 1.914702 -0.956860 H 1.800559 0.225809 -1.403678 Methanol-30water-NPT-pos-1_09695 FINAL SINGLE POINT ENERGY -115.607936738551 Magnitude (Debye) : 1.80638 O 2.321693 1.568832 -2.931481 H 1.418988 1.941321 -3.002427 C 2.375004 1.089699 -1.592712 H 3.438797 0.758773 -1.419417 H 2.193300 1.914010 -0.934843 H 1.765525 0.226405 -1.404176 Methanol-30water-NPT-pos-1_09696 FINAL SINGLE POINT ENERGY -115.609750363659 Magnitude (Debye) : 1.74342 O 2.321771 1.568021 -2.930950 H 1.430113 1.937763 -3.018777 C 2.379230 1.089943 -1.600136 H 3.432503 0.751160 -1.426298 H 2.205755 1.916315 -0.906905 H 1.723821 0.223917 -1.404746 Methanol-30water-NPT-pos-1_09697 FINAL SINGLE POINT ENERGY -115.609776345544 Magnitude (Debye) : 1.67312 O 2.321877 1.567289 -2.930266 H 1.440853 1.932947 -3.037899 C 2.384548 1.089923 -1.607392 H 3.417880 0.743873 -1.434474 H 2.215775 1.916940 -0.878644 H 1.681881 0.225096 -1.406720 Methanol-30water-NPT-pos-1_09698 FINAL SINGLE POINT ENERGY -115.608653978185 Magnitude (Debye) : 1.61185 O 2.322277 1.566594 -2.929475 H 1.447468 1.928343 -3.059455 C 2.390056 1.089628 -1.613952 H 3.398701 0.735039 -1.443506 H 2.224291 1.912099 -0.855301 H 1.645294 0.234782 -1.411070 Methanol-30water-NPT-pos-1_09699 FINAL SINGLE POINT ENERGY -115.607719097107 Magnitude (Debye) : 1.57332 O 2.323135 1.565957 -2.928659 H 1.448162 1.924591 -3.082924 C 2.394862 1.089146 -1.619481 H 3.380523 0.722311 -1.452634 H 2.232000 1.899947 -0.840552 H 1.617856 0.255124 -1.418210 Methanol-30water-NPT-pos-1_09700 FINAL SINGLE POINT ENERGY -115.607801091560 Magnitude (Debye) : 1.56382 O 2.324444 1.565482 -2.927950 H 1.444137 1.921092 -3.107332 C 2.398267 1.088597 -1.623847 H 3.368786 0.703443 -1.461103 H 2.239414 1.880811 -0.835971 H 1.601257 0.285685 -1.427993 Methanol-30water-NPT-pos-1_09701 FINAL SINGLE POINT ENERGY -115.608590298496 Magnitude (Debye) : 1.58044 O 2.326076 1.565333 -2.927526 H 1.438822 1.916386 -3.131243 C 2.399987 1.088032 -1.627095 H 3.366130 0.677297 -1.468611 H 2.246926 1.857108 -0.840821 H 1.594900 0.323654 -1.439755 Methanol-30water-NPT-pos-1_09702 FINAL SINGLE POINT ENERGY -115.608619793890 Magnitude (Debye) : 1.61237 O 2.327890 1.565674 -2.927578 H 1.435956 1.908975 -3.153102 C 2.400300 1.087373 -1.629426 H 3.370807 0.644658 -1.475536 H 2.254871 1.833151 -0.852058 H 1.595701 0.364038 -1.452360 Methanol-30water-NPT-pos-1_09703 FINAL SINGLE POINT ENERGY -115.607038371823 Magnitude (Debye) : 1.64441 O 2.329825 1.566621 -2.928265 H 1.437920 1.897994 -3.171689 C 2.399951 1.086431 -1.631191 H 3.377762 0.608070 -1.482671 H 2.263571 1.814539 -0.864796 H 1.598187 0.400170 -1.464296 Methanol-30water-NPT-pos-1_09704 FINAL SINGLE POINT ENERGY -115.605268627233 Magnitude (Debye) : 1.66234 O 2.331943 1.568211 -2.929673 H 1.444877 1.883485 -3.186477 C 2.399837 1.085005 -1.632804 H 3.381259 0.570831 -1.490726 H 2.273425 1.806655 -0.873803 H 1.595742 0.425237 -1.473955 Methanol-30water-NPT-pos-1_09705 FINAL SINGLE POINT ENERGY -115.605376559515 Magnitude (Debye) : 1.65882 O 2.334424 1.570396 -2.931789 H 1.454679 1.866358 -3.197792 C 2.400582 1.082946 -1.634555 H 3.376972 0.535974 -1.500019 H 2.285029 1.812257 -0.875978 H 1.583633 0.435077 -1.480167 Methanol-30water-NPT-pos-1_09706 FINAL SINGLE POINT ENERGY -115.607074206016 Magnitude (Debye) : 1.63645 O 2.337524 1.573056 -2.934497 H 1.463527 1.848071 -3.206691 C 2.402223 1.080166 -1.636433 H 3.362898 0.505622 -1.510420 H 2.299123 1.829726 -0.872180 H 1.562108 0.430529 -1.482664 Methanol-30water-NPT-pos-1_09707 FINAL SINGLE POINT ENERGY -115.608270292973 Magnitude (Debye) : 1.60634 O 2.341473 1.576043 -2.937613 H 1.467537 1.830033 -3.214483 C 2.404240 1.076661 -1.638190 H 3.339547 0.480648 -1.521424 H 2.316271 1.853751 -0.866529 H 1.536180 0.416795 -1.481992 Methanol-30water-NPT-pos-1_09708 FINAL SINGLE POINT ENERGY -115.607966996290 Magnitude (Debye) : 1.58306 O 2.346352 1.579231 -2.940967 H 1.464852 1.812966 -3.222002 C 2.405864 1.072557 -1.639546 H 3.309827 0.460492 -1.532268 H 2.336566 1.877795 -0.863956 H 1.512429 0.400558 -1.479034 Methanol-30water-NPT-pos-1_09709 FINAL SINGLE POINT ENERGY -115.606738126501 Magnitude (Debye) : 1.57870 O 2.352025 1.582551 -2.944452 H 1.456919 1.796678 -3.229131 C 2.406345 1.068106 -1.640348 H 3.278585 0.443174 -1.542060 H 2.359584 1.896266 -0.868170 H 1.496150 0.387597 -1.474636 Methanol-30water-NPT-pos-1_09710 FINAL SINGLE POINT ENERGY -115.605858321349 Magnitude (Debye) : 1.59900 O 2.358185 1.585970 -2.948027 H 1.447729 1.780458 -3.235009 C 2.405118 1.063628 -1.640609 H 3.251496 0.425819 -1.549966 H 2.384548 1.905586 -0.880788 H 1.490196 0.381839 -1.469464 Methanol-30water-NPT-pos-1_09711 FINAL SINGLE POINT ENERGY -115.606355614469 Magnitude (Debye) : 1.64246 O 2.364489 1.589456 -2.951683 H 1.441729 1.763675 -3.238706 C 2.401944 1.059379 -1.640486 H 3.233151 0.405921 -1.555451 H 2.410556 1.904560 -0.901174 H 1.494813 0.385187 -1.463960 Methanol-30water-NPT-pos-1_09712 FINAL SINGLE POINT ENERGY -115.607856464516 Magnitude (Debye) : 1.70127 O 2.370679 1.592956 -2.955400 H 1.441926 1.746140 -3.239812 C 2.397044 1.055409 -1.640247 H 3.225106 0.382899 -1.558476 H 2.436805 1.894477 -0.926558 H 1.507703 0.397492 -1.458290 Methanol-30water-NPT-pos-1_09713 FINAL SINGLE POINT ENERGY -115.608598915744 Magnitude (Debye) : 1.76310 O 2.376642 1.596388 -2.959127 H 1.448887 1.728154 -3.238710 C 2.391106 1.051538 -1.640268 H 3.225407 0.358633 -1.559486 H 2.462820 1.879018 -0.952376 H 1.524081 0.416508 -1.452262 Methanol-30water-NPT-pos-1_09714 FINAL SINGLE POINT ENERGY -115.607512498916 Magnitude (Debye) : 1.81455 O 2.382422 1.599652 -2.962778 H 1.460576 1.710371 -3.236578 C 2.385138 1.047479 -1.640999 H 3.229955 0.336425 -1.559204 H 2.488613 1.863527 -0.973099 H 1.537013 0.438074 -1.445254 Methanol-30water-NPT-pos-1_09715 FINAL SINGLE POINT ENERGY -115.605929576707 Magnitude (Debye) : 1.84588 O 2.388184 1.602644 -2.966227 H 1.473014 1.693565 -3.235138 C 2.380192 1.043041 -1.642856 H 3.234374 0.319415 -1.558399 H 2.514550 1.853100 -0.983940 H 1.538919 0.457239 -1.436347 Methanol-30water-NPT-pos-1_09716 FINAL SINGLE POINT ENERGY -115.605988405233 Magnitude (Debye) : 1.85441 O 2.394109 1.605274 -2.969336 H 1.481903 1.678358 -3.236131 C 2.377037 1.038227 -1.646017 H 3.235249 0.309502 -1.557748 H 2.540770 1.849923 -0.982975 H 1.524881 0.470737 -1.424957 Methanol-30water-NPT-pos-1_09717 FINAL SINGLE POINT ENERGY -115.607373445724 Magnitude (Debye) : 1.84412 O 2.400266 1.607477 -2.971995 H 1.484867 1.665038 -3.240621 C 2.375886 1.033184 -1.650286 H 3.230679 0.306938 -1.557765 H 2.566526 1.852031 -0.972077 H 1.495931 0.479184 -1.411678 Methanol-30water-NPT-pos-1_09718 FINAL SINGLE POINT ENERGY -115.607896919345 Magnitude (Debye) : 1.82298 O 2.406520 1.609225 -2.974150 H 1.482902 1.653576 -3.248550 C 2.376400 1.028132 -1.655181 H 3.220513 0.310277 -1.558778 H 2.590182 1.854785 -0.955715 H 1.458713 0.486450 -1.398414 Methanol-30water-NPT-pos-1_09719 FINAL SINGLE POINT ENERGY -115.606646707669 Magnitude (Debye) : 1.79998 O 2.412589 1.610512 -2.975817 H 1.479725 1.643796 -3.258909 C 2.377934 1.023362 -1.660155 H 3.206405 0.316487 -1.560892 H 2.609835 1.853456 -0.938864 H 1.421843 0.496961 -1.387578 Methanol-30water-NPT-pos-1_09720 FINAL SINGLE POINT ENERGY -115.604777702782 Magnitude (Debye) : 1.78264 O 2.418174 1.611352 -2.977047 H 1.479657 1.635531 -3.270348 C 2.379776 1.019228 -1.664781 H 3.191516 0.321332 -1.563998 H 2.623981 1.844906 -0.925507 H 1.392632 0.513724 -1.381241 Methanol-30water-NPT-pos-1_09721 FINAL SINGLE POINT ENERGY -115.604136374626 Magnitude (Debye) : 1.77524 O 2.423086 1.611775 -2.977900 H 1.485695 1.628660 -3.281776 C 2.381311 1.016075 -1.668809 H 3.179511 0.320299 -1.567863 H 2.631897 1.828129 -0.917979 H 1.375685 0.537812 -1.380736 Methanol-30water-NPT-pos-1_09722 FINAL SINGLE POINT ENERGY -115.605517658556 Magnitude (Debye) : 1.77851 O 2.427304 1.611825 -2.978417 H 1.498504 1.623067 -3.292730 C 2.382169 1.014092 -1.672167 H 3.172825 0.310144 -1.572343 H 2.633821 1.804237 -0.916766 H 1.372569 0.568511 -1.386558 Methanol-30water-NPT-pos-1_09723 FINAL SINGLE POINT ENERGY -115.607713226035 Magnitude (Debye) : 1.78992 O 2.430980 1.611557 -2.978612 H 1.516251 1.618599 -3.303526 C 2.382362 1.013204 -1.674952 H 3.171114 0.290350 -1.577566 H 2.631018 1.776260 -0.920455 H 1.381682 0.603557 -1.398337 Methanol-30water-NPT-pos-1_09724 FINAL SINGLE POINT ENERGY -115.608497889190 Magnitude (Debye) : 1.80401 O 2.434409 1.611042 -2.978469 H 1.535174 1.615030 -3.315171 C 2.382304 1.013062 -1.677432 H 3.171274 0.263302 -1.583900 H 2.625725 1.748771 -0.925889 H 1.398059 0.639349 -1.414801 Methanol-30water-NPT-pos-1_09725 FINAL SINGLE POINT ENERGY -115.607193426856 Magnitude (Debye) : 1.81346 O 2.437925 1.610358 -2.977960 H 1.551017 1.612057 -3.328934 C 2.382688 1.013196 -1.680015 H 3.169025 0.233061 -1.591693 H 2.620793 1.726958 -0.928876 H 1.413631 0.671379 -1.433850 Methanol-30water-NPT-pos-1_09726 FINAL SINGLE POINT ENERGY -115.605799877858 Magnitude (Debye) : 1.81168 O 2.441775 1.609591 -2.977088 H 1.561119 1.609319 -3.345566 C 2.384250 1.013199 -1.683103 H 3.160681 0.203789 -1.601059 H 2.618885 1.714875 -0.925851 H 1.419237 0.695322 -1.453054 Methanol-30water-NPT-pos-1_09727 FINAL SINGLE POINT ENERGY -115.606267048839 Magnitude (Debye) : 1.79539 O 2.446011 1.608824 -2.975929 H 1.565937 1.606457 -3.364568 C 2.387392 1.012844 -1.686845 H 3.144155 0.178660 -1.611802 H 2.621483 1.713490 -0.915958 H 1.409177 0.708770 -1.470680 Methanol-30water-NPT-pos-1_09728 FINAL SINGLE POINT ENERGY -115.607564101305 Magnitude (Debye) : 1.76556 O 2.450507 1.608133 -2.974631 H 1.568674 1.603172 -3.384185 C 2.391878 1.012079 -1.691019 H 3.119263 0.159323 -1.623465 H 2.628441 1.720144 -0.901824 H 1.385208 0.712353 -1.486408 Methanol-30water-NPT-pos-1_09729 FINAL SINGLE POINT ENERGY -115.607608595154 Magnitude (Debye) : 1.72730 O 2.455076 1.607586 -2.973369 H 1.573372 1.599262 -3.402154 C 2.396914 1.010994 -1.695174 H 3.087662 0.145654 -1.635416 H 2.638435 1.730023 -0.888179 H 1.355283 0.708981 -1.500852 Methanol-30water-NPT-pos-1_09730 FINAL SINGLE POINT ENERGY -115.606226295785 Magnitude (Debye) : 1.68870 O 2.459592 1.607239 -2.972303 H 1.582982 1.594609 -3.416640 C 2.401522 1.009793 -1.698875 H 3.052544 0.135756 -1.646938 H 2.649798 1.738234 -0.879698 H 1.328656 0.702166 -1.514586 Methanol-30water-NPT-pos-1_09731 FINAL SINGLE POINT ENERGY -115.604813094669 Magnitude (Debye) : 1.65896 O 2.464052 1.607143 -2.971532 H 1.598292 1.589138 -3.426878 C 2.404837 1.008735 -1.701842 H 3.018016 0.126365 -1.657336 H 2.661126 1.741171 -0.879529 H 1.312312 0.694931 -1.527699 Methanol-30water-NPT-pos-1_09732 FINAL SINGLE POINT ENERGY -115.604634200779 Magnitude (Debye) : 1.64613 O 2.468590 1.607345 -2.971081 H 1.617681 1.582766 -3.433440 C 2.406258 1.008027 -1.703979 H 2.988042 0.114001 -1.666062 H 2.671578 1.737065 -0.888701 H 1.309835 0.689459 -1.539824 Methanol-30water-NPT-pos-1_09733 FINAL SINGLE POINT ENERGY -115.605754839894 Magnitude (Debye) : 1.65442 O 2.473445 1.607888 -2.970902 H 1.637586 1.575355 -3.438097 C 2.405536 1.007677 -1.705370 H 2.965230 0.096706 -1.672818 H 2.681012 1.726118 -0.905983 H 1.321384 0.687047 -1.550297 Methanol-30water-NPT-pos-1_09734 FINAL SINGLE POINT ENERGY -115.606995762731 Magnitude (Debye) : 1.68150 O 2.478879 1.608804 -2.970906 H 1.653833 1.566703 -3.443157 C 2.402812 1.007395 -1.706267 H 2.950181 0.075331 -1.677578 H 2.690079 1.710476 -0.927977 H 1.343814 0.688045 -1.558260 Methanol-30water-NPT-pos-1_09735 FINAL SINGLE POINT ENERGY -115.607016118058 Magnitude (Debye) : 1.71818 O 2.485046 1.610117 -2.971036 H 1.663671 1.556630 -3.450298 C 2.398583 1.006662 -1.707072 H 2.941836 0.053217 -1.680515 H 2.700192 1.693873 -0.949579 H 1.370753 0.691752 -1.562712 Methanol-30water-NPT-pos-1_09736 FINAL SINGLE POINT ENERGY -115.605806128422 Magnitude (Debye) : 1.75198 O 2.491892 1.611820 -2.971316 H 1.667383 1.545133 -3.459541 C 2.393617 1.004947 -1.708243 H 2.938393 0.034607 -1.681904 H 2.713153 1.680540 -0.965286 H 1.393214 0.696474 -1.562556 Methanol-30water-NPT-pos-1_09737 FINAL SINGLE POINT ENERGY -115.605058977491 Magnitude (Debye) : 1.77298 O 2.499164 1.613876 -2.971849 H 1.668083 1.532530 -3.469263 C 2.388769 1.001952 -1.710120 H 2.938058 0.023038 -1.682060 H 2.730204 1.673267 -0.971416 H 1.401964 0.700167 -1.556816 Methanol-30water-NPT-pos-1_09738 FINAL SINGLE POINT ENERGY -115.606077287468 Magnitude (Debye) : 1.77766 O 2.506529 1.616211 -2.972744 H 1.669893 1.519423 -3.477239 C 2.384676 0.997698 -1.712725 H 2.939405 0.020428 -1.681316 H 2.750933 1.671758 -0.967967 H 1.392060 0.701835 -1.545170 Methanol-30water-NPT-pos-1_09739 FINAL SINGLE POINT ENERGY -115.607788939643 Magnitude (Debye) : 1.76885 O 2.513702 1.618733 -2.974049 H 1.676033 1.506528 -3.481776 C 2.381474 0.992445 -1.715743 H 2.941521 0.026747 -1.680011 H 2.773063 1.672908 -0.958364 H 1.366253 0.702530 -1.528525 Methanol-30water-NPT-pos-1_09740 FINAL SINGLE POINT ENERGY -115.608415236339 Magnitude (Debye) : 1.75354 O 2.520512 1.621350 -2.975720 H 1.687729 1.494463 -3.482390 C 2.378847 0.986582 -1.718674 H 2.944122 0.040005 -1.678476 H 2.793357 1.672694 -0.947405 H 1.333220 0.704647 -1.508979 Methanol-30water-NPT-pos-1_09741 FINAL SINGLE POINT ENERGY -115.607666971607 Magnitude (Debye) : 1.74047 O 2.526930 1.623985 -2.977615 H 1.703914 1.483558 -3.480002 C 2.376315 0.980579 -1.721037 H 2.947614 0.056511 -1.677004 H 2.808799 1.667939 -0.939284 H 1.302746 0.710384 -1.489136 Methanol-30water-NPT-pos-1_09742 FINAL SINGLE POINT ENERGY -115.606576793834 Magnitude (Debye) : 1.73710 O 2.533054 1.626588 -2.979522 H 1.721556 1.473767 -3.476742 C 2.373456 0.974928 -1.722498 H 2.952909 0.071608 -1.675832 H 2.817332 1.657119 -0.936572 H 1.282364 0.720863 -1.471424 Methanol-30water-NPT-pos-1_09743 FINAL SINGLE POINT ENERGY -115.606325608357 Magnitude (Debye) : 1.74719 O 2.539042 1.629131 -2.981198 H 1.736747 1.464754 -3.475295 C 2.370017 0.970034 -1.722919 H 2.960814 0.081012 -1.675163 H 2.818195 1.640504 -0.939913 H 1.276251 0.736035 -1.457729 Methanol-30water-NPT-pos-1_09744 FINAL SINGLE POINT ENERGY -115.607166565874 Magnitude (Debye) : 1.76977 O 2.545002 1.631592 -2.982444 H 1.746510 1.456210 -3.477771 C 2.365981 0.966078 -1.722367 H 2.971138 0.082384 -1.675221 H 2.812043 1.620032 -0.948005 H 1.285078 0.754870 -1.449213 Methanol-30water-NPT-pos-1_09745 FINAL SINGLE POINT ENERGY -115.607872094995 Magnitude (Debye) : 1.79980 O 2.550890 1.633921 -2.983165 H 1.750479 1.448251 -3.484616 C 2.361619 0.962961 -1.721113 H 2.982168 0.076144 -1.676245 H 2.800942 1.599047 -0.957759 H 1.305910 0.775535 -1.446174 Methanol-30water-NPT-pos-1_09746 FINAL SINGLE POINT ENERGY -115.606919951086 Magnitude (Debye) : 1.82987 O 2.556500 1.636039 -2.983379 H 1.751073 1.441563 -3.494442 C 2.357494 0.960384 -1.719614 H 2.991049 0.064918 -1.678410 H 2.788065 1.581722 -0.964862 H 1.332043 0.795580 -1.447903 Methanol-30water-NPT-pos-1_09747 FINAL SINGLE POINT ENERGY -115.604687798099 Magnitude (Debye) : 1.85273 O 2.561567 1.637856 -2.983173 H 1.752041 1.437130 -3.504905 C 2.354409 0.958028 -1.718416 H 2.994801 0.052167 -1.681709 H 2.776820 1.571875 -0.965129 H 1.353603 0.812287 -1.452709 Methanol-30water-NPT-pos-1_09748 FINAL SINGLE POINT ENERGY -115.603697282341 Magnitude (Debye) : 1.86351 O 2.565880 1.639303 -2.982629 H 1.756624 1.435798 -3.513851 C 2.353198 0.955737 -1.717941 H 2.991269 0.040917 -1.685918 H 2.769475 1.571317 -0.956508 H 1.360533 0.823364 -1.458585 Methanol-30water-NPT-pos-1_09749 FINAL SINGLE POINT ENERGY -115.605313946091 Magnitude (Debye) : 1.86029 O 2.569356 1.640351 -2.981775 H 1.766372 1.437935 -3.520098 C 2.354293 0.953588 -1.718250 H 2.979634 0.032987 -1.690642 H 2.766158 1.578816 -0.940404 H 1.348228 0.827810 -1.464587 Methanol-30water-NPT-pos-1_09750 FINAL SINGLE POINT ENERGY -115.607604584460 Magnitude (Debye) : 1.84346 O 2.572057 1.641012 -2.980562 H 1.780713 1.443306 -3.523770 C 2.357397 0.951841 -1.719019 H 2.960542 0.028623 -1.695404 H 2.765157 1.590715 -0.921028 H 1.320978 0.826198 -1.471621 Methanol-30water-NPT-pos-1_09751 FINAL SINGLE POINT ENERGY -115.608278130679 Magnitude (Debye) : 1.81631 O 2.574175 1.641343 -2.978871 H 1.797112 1.451131 -3.526251 C 2.361657 0.950846 -1.719763 H 2.935991 0.026422 -1.699725 H 2.764123 1.602614 -0.903409 H 1.288818 0.820084 -1.481527 Methanol-30water-NPT-pos-1_09752 FINAL SINGLE POINT ENERGY -115.607444288924 Magnitude (Debye) : 1.78530 O 2.575981 1.641425 -2.976543 H 1.811890 1.460331 -3.529703 C 2.366084 0.950967 -1.720084 H 2.908934 0.023677 -1.703178 H 2.761117 1.610832 -0.891638 H 1.261845 0.811254 -1.495701 Methanol-30water-NPT-pos-1_09753 FINAL SINGLE POINT ENERGY -115.606753625422 Magnitude (Debye) : 1.75869 O 2.577729 1.641340 -2.973457 H 1.821756 1.469945 -3.536020 C 2.369839 0.952471 -1.719780 H 2.882528 0.017356 -1.705427 H 2.755121 1.613145 -0.887975 H 1.247050 0.801329 -1.514523 Methanol-30water-NPT-pos-1_09754 FINAL SINGLE POINT ENERGY -115.607256131450 Magnitude (Debye) : 1.74366 O 2.579549 1.641145 -2.969598 H 1.825472 1.479544 -3.545575 C 2.372356 0.955396 -1.718866 H 2.859187 0.005656 -1.706248 H 2.746159 1.609046 -0.892522 H 1.247621 0.791644 -1.537416 Methanol-30water-NPT-pos-1_09755 FINAL SINGLE POINT ENERGY -115.608257685044 Magnitude (Debye) : 1.74321 O 2.581412 1.640866 -2.965106 H 1.824457 1.489315 -3.556672 C 2.373386 0.959447 -1.717552 H 2.840006 -0.010715 -1.705534 H 2.735282 1.599798 -0.903147 H 1.263059 0.783169 -1.563069 Methanol-30water-NPT-pos-1_09756 FINAL SINGLE POINT ENERGY -115.608182472592 Magnitude (Debye) : 1.75420 O 2.583200 1.640526 -2.960235 H 1.821775 1.499772 -3.566264 C 2.372993 0.964027 -1.716225 H 2.824982 -0.028602 -1.703268 H 2.724450 1.588315 -0.915650 H 1.289278 0.776388 -1.589672 Methanol-30water-NPT-pos-1_09757 FINAL SINGLE POINT ENERGY -115.606417370940 Magnitude (Debye) : 1.76805 O 2.584813 1.640167 -2.955278 H 1.820441 1.511367 -3.571299 C 2.371528 0.968415 -1.715373 H 2.813728 -0.043767 -1.699520 H 2.716120 1.578539 -0.924571 H 1.318731 0.771127 -1.615140 Methanol-30water-NPT-pos-1_09758 FINAL SINGLE POINT ENERGY -115.604323024649 Magnitude (Debye) : 1.77459 O 2.586242 1.639860 -2.950489 H 1.822168 1.524265 -3.569819 C 2.369576 0.972013 -1.715408 H 2.806046 -0.052474 -1.694433 H 2.712349 1.573974 -0.925110 H 1.341437 0.766546 -1.637437 Methanol-30water-NPT-pos-1_09759 FINAL SINGLE POINT ENERGY -115.603950094782 Magnitude (Debye) : 1.76702 O 2.587585 1.639698 -2.946024 H 1.826794 1.538333 -3.561500 C 2.367770 0.974552 -1.716444 H 2.802102 -0.052501 -1.688228 H 2.713627 1.575847 -0.915604 H 1.348240 0.761612 -1.654960 Methanol-30water-NPT-pos-1_09760 FINAL SINGLE POINT ENERGY -115.605395699038 Magnitude (Debye) : 1.74446 O 2.589029 1.639771 -2.941922 H 1.832274 1.553268 -3.547703 C 2.366430 0.976096 -1.718198 H 2.802331 -0.043531 -1.681199 H 2.718393 1.582437 -0.898542 H 1.335772 0.756093 -1.666819 Methanol-30water-NPT-pos-1_09761 FINAL SINGLE POINT ENERGY -115.606642806483 Magnitude (Debye) : 1.71195 O 2.590806 1.640155 -2.938118 H 1.835208 1.568810 -3.531017 C 2.365333 0.976896 -1.720133 H 2.807292 -0.027158 -1.673676 H 2.723752 1.590304 -0.879052 H 1.308685 0.751084 -1.672793 Methanol-30water-NPT-pos-1_09762 FINAL SINGLE POINT ENERGY -115.606470765192 Magnitude (Debye) : 1.67917 O 2.593112 1.640888 -2.934507 H 1.832099 1.584941 -3.514184 C 2.363894 0.977286 -1.721684 H 2.817578 -0.006569 -1.665976 H 2.726710 1.596106 -0.862441 H 1.276436 0.748323 -1.673114 Methanol-30water-NPT-pos-1_09763 FINAL SINGLE POINT ENERGY -115.605614084600 Magnitude (Debye) : 1.65720 O 2.596001 1.641972 -2.931042 H 1.821147 1.601988 -3.498685 C 2.361500 0.977605 -1.722409 H 2.833667 0.014235 -1.658350 H 2.725031 1.597718 -0.852522 H 1.248492 0.749145 -1.668324 Methanol-30water-NPT-pos-1_09764 FINAL SINGLE POINT ENERGY -115.605283581819 Magnitude (Debye) : 1.65420 O 2.599322 1.643377 -2.927781 H 1.803478 1.620511 -3.483954 C 2.357728 0.978113 -1.722042 H 2.855575 0.031754 -1.651001 H 2.717580 1.594568 -0.850958 H 1.231661 0.753985 -1.659195 Methanol-30water-NPT-pos-1_09765 FINAL SINGLE POINT ENERGY -115.605868508908 Magnitude (Debye) : 1.67267 O 2.602762 1.645066 -2.924875 H 1.782742 1.641036 -3.467949 C 2.352450 0.978884 -1.720505 H 2.882353 0.044371 -1.644169 H 2.704394 1.587632 -0.857133 H 1.229362 0.762356 -1.646670 Methanol-30water-NPT-pos-1_09766 FINAL SINGLE POINT ENERGY -115.606747018247 Magnitude (Debye) : 1.70918 O 2.605971 1.647011 -2.922485 H 1.763430 1.663846 -3.448535 C 2.345869 0.979766 -1.717904 H 2.911809 0.052875 -1.638172 H 2.686658 1.579287 -0.868251 H 1.241478 0.772957 -1.631800 Methanol-30water-NPT-pos-1_09767 FINAL SINGLE POINT ENERGY -115.606866533692 Magnitude (Debye) : 1.75551 O 2.608664 1.649197 -2.920717 H 1.749168 1.688964 -3.424575 C 2.338522 0.980460 -1.714509 H 2.940823 0.059745 -1.633347 H 2.666526 1.572994 -0.879770 H 1.264176 0.783770 -1.615634 Methanol-30water-NPT-pos-1_09768 FINAL SINGLE POINT ENERGY -115.605798236958 Magnitude (Debye) : 1.80072 O 2.610679 1.651614 -2.919583 H 1.741650 1.716300 -3.396354 C 2.331251 0.980674 -1.710691 H 2.966127 0.067830 -1.629897 H 2.646629 1.572512 -0.886560 H 1.289838 0.792178 -1.599046 Methanol-30water-NPT-pos-1_09769 FINAL SINGLE POINT ENERGY -115.604544865417 Magnitude (Debye) : 1.83489 O 2.611994 1.654236 -2.918997 H 1.740233 1.745854 -3.365493 C 2.325098 0.980292 -1.706771 H 2.985104 0.079257 -1.627779 H 2.629150 1.580503 -0.884933 H 1.308279 0.795311 -1.582564 Methanol-30water-NPT-pos-1_09770 FINAL SINGLE POINT ENERGY -115.604724693589 Magnitude (Debye) : 1.85263 O 2.612710 1.657010 -2.918786 H 1.742142 1.777904 -3.334515 C 2.320987 0.979471 -1.702859 H 2.996360 0.094816 -1.626669 H 2.614904 1.597114 -0.874567 H 1.310786 0.790881 -1.566524 Methanol-30water-NPT-pos-1_09771 FINAL SINGLE POINT ENERGY -115.606144473004 Magnitude (Debye) : 1.85400 O 2.612983 1.659846 -2.918728 H 1.743511 1.813044 -3.306103 C 2.319237 0.978586 -1.698786 H 3.000049 0.113671 -1.626002 H 2.603158 1.619755 -0.858656 H 1.295714 0.778247 -1.551662 Methanol-30water-NPT-pos-1_09772 FINAL SINGLE POINT ENERGY -115.606830005961 Magnitude (Debye) : 1.84315 O 2.612917 1.662628 -2.918608 H 1.741278 1.851908 -3.282134 C 2.319374 0.978115 -1.694216 H 2.997958 0.133342 -1.625045 H 2.592318 1.644284 -0.842129 H 1.269764 0.758737 -1.539442 Methanol-30water-NPT-pos-1_09773 FINAL SINGLE POINT ENERGY -115.605877014834 Magnitude (Debye) : 1.82677 O 2.612455 1.665254 -2.918274 H 1.735101 1.894638 -3.262962 C 2.320472 0.978545 -1.688839 H 2.993232 0.150115 -1.622999 H 2.580790 1.666562 -0.829569 H 1.243299 0.734850 -1.531556 Methanol-30water-NPT-pos-1_09774 FINAL SINGLE POINT ENERGY -115.604415207770 Magnitude (Debye) : 1.81242 O 2.611379 1.667675 -2.917656 H 1.727701 1.940428 -3.247520 C 2.321609 0.980286 -1.682519 H 2.989496 0.160171 -1.619153 H 2.567517 1.683495 -0.823960 H 1.225305 0.709231 -1.529228 Methanol-30water-NPT-pos-1_09775 FINAL SINGLE POINT ENERGY -115.604109239086 Magnitude (Debye) : 1.80670 O 2.609421 1.669902 -2.916734 H 1.723310 1.987607 -3.234105 C 2.322155 0.983537 -1.675327 H 2.989379 0.161362 -1.613060 H 2.552149 1.693523 -0.826231 H 1.221290 0.684110 -1.532942 Methanol-30water-NPT-pos-1_09776 FINAL SINGLE POINT ENERGY -115.605427767240 Magnitude (Debye) : 1.81285 O 2.606391 1.671977 -2.915504 H 1.725629 2.034167 -3.221187 C 2.321895 0.988163 -1.667529 H 2.993319 0.154637 -1.604655 H 2.535032 1.696832 -0.835161 H 1.233059 0.661055 -1.542489 Methanol-30water-NPT-pos-1_09777 FINAL SINGLE POINT ENERGY -115.607281004342 Magnitude (Debye) : 1.82852 O 2.602251 1.673943 -2.913956 H 1.736500 2.078385 -3.207841 C 2.321010 0.993711 -1.659555 H 2.999690 0.143865 -1.594220 H 2.517108 1.695430 -0.847467 H 1.258910 0.640815 -1.557097 Methanol-30water-NPT-pos-1_09778 FINAL SINGLE POINT ENERGY -115.608176275500 Magnitude (Debye) : 1.84543 O 2.597142 1.675805 -2.912069 H 1.755435 2.119324 -3.193831 C 2.319962 0.999562 -1.651964 H 3.006097 0.134170 -1.582240 H 2.499697 1.692924 -0.858234 H 1.293794 0.623108 -1.575576 Methanol-30water-NPT-pos-1_09779 FINAL SINGLE POINT ENERGY -115.607710333806 Magnitude (Debye) : 1.85225 O 2.591353 1.677513 -2.909805 H 1.779744 2.157166 -3.179539 C 2.319385 1.005164 -1.645330 H 3.010711 0.130141 -1.569251 H 2.484062 1.693554 -0.862144 H 1.329763 0.606456 -1.596497 Methanol-30water-NPT-pos-1_09780 FINAL SINGLE POINT ENERGY -115.607078793391 Magnitude (Debye) : 1.83951 O 2.585274 1.678951 -2.907118 H 1.805279 2.193222 -3.165722 C 2.319927 1.010243 -1.640059 H 3.012962 0.134743 -1.555741 H 2.470816 1.700287 -0.855669 H 1.357708 0.588525 -1.618443 Methanol-30water-NPT-pos-1_09781 FINAL SINGLE POINT ENERGY -115.607501136796 Magnitude (Debye) : 1.80355 O 2.579281 1.679976 -2.903959 H 1.827841 2.229349 -3.153047 C 2.321980 1.014876 -1.636213 H 3.013671 0.148887 -1.542087 H 2.459495 1.713031 -0.839052 H 1.371007 0.567486 -1.640193 Methanol-30water-NPT-pos-1_09782 FINAL SINGLE POINT ENERGY -115.608320481147 Magnitude (Debye) : 1.74819 O 2.573617 1.680481 -2.900303 H 1.844937 2.266762 -3.141540 C 2.325382 1.019345 -1.633538 H 3.014860 0.171392 -1.528522 H 2.448753 1.728675 -0.816214 H 1.369113 0.543787 -1.660614 Methanol-30water-NPT-pos-1_09783 FINAL SINGLE POINT ENERGY -115.607917256139 Magnitude (Debye) : 1.68432 O 2.568335 1.680483 -2.896182 H 1.856766 2.304933 -3.130325 C 2.329439 1.023955 -1.631664 H 3.019406 0.199281 -1.515100 H 2.437021 1.742920 -0.792709 H 1.357382 0.520397 -1.678397 Methanol-30water-NPT-pos-1_09784 FINAL SINGLE POINT ENERGY -115.606141651207 Magnitude (Debye) : 1.62699 O 2.563347 1.680129 -2.891685 H 1.865600 2.341579 -3.117901 C 2.333249 1.028955 -1.630278 H 3.030396 0.228597 -1.501730 H 2.423069 1.752162 -0.773563 H 1.343460 0.501172 -1.692081 Methanol-30water-NPT-pos-1_09785 FINAL SINGLE POINT ENERGY -115.604615544652 Magnitude (Debye) : 1.58991 O 2.558526 1.679639 -2.886931 H 1.874240 2.373717 -3.102762 C 2.336054 1.034482 -1.629181 H 3.050036 0.255853 -1.488326 H 2.406234 1.754455 -0.762089 H 1.334007 0.489122 -1.700339 Methanol-30water-NPT-pos-1_09786 FINAL SINGLE POINT ENERGY -115.604742149682 Magnitude (Debye) : 1.58029 O 2.553795 1.679230 -2.882045 H 1.884737 2.398870 -3.083913 C 2.337461 1.040471 -1.628266 H 3.078398 0.279580 -1.475068 H 2.386421 1.749739 -0.759480 H 1.333315 0.485638 -1.702276 Methanol-30water-NPT-pos-1_09787 FINAL SINGLE POINT ENERGY -115.606392960388 Magnitude (Debye) : 1.59680 O 2.549158 1.679059 -2.877142 H 1.897808 2.415844 -3.061096 C 2.337500 1.046621 -1.627484 H 3.112909 0.300792 -1.462562 H 2.364009 1.739789 -0.764758 H 1.343024 0.490355 -1.697600 Methanol-30water-NPT-pos-1_09788 FINAL SINGLE POINT ENERGY -115.608170116317 Magnitude (Debye) : 1.63079 O 2.544699 1.679191 -2.872325 H 1.912737 2.425156 -3.034804 C 2.336564 1.052485 -1.626840 H 3.149149 0.321983 -1.451696 H 2.339737 1.728007 -0.774916 H 1.362101 0.501194 -1.686690 Methanol-30water-NPT-pos-1_09789 FINAL SINGLE POINT ENERGY -115.608731837190 Magnitude (Debye) : 1.66966 O 2.540571 1.679586 -2.867685 H 1.927527 2.429138 -3.006137 C 2.335288 1.057636 -1.626378 H 3.182366 0.345626 -1.443289 H 2.314554 1.718904 -0.785491 H 1.386829 0.514435 -1.670570 Methanol-30water-NPT-pos-1_09790 FINAL SINGLE POINT ENERGY -115.608072856189 Magnitude (Debye) : 1.70100 O 2.536953 1.680118 -2.863305 H 1.939364 2.431524 -2.976513 C 2.334435 1.061826 -1.626116 H 3.208747 0.373165 -1.437772 H 2.289454 1.716946 -0.791967 H 1.411169 0.525001 -1.650718 Methanol-30water-NPT-pos-1_09791 FINAL SINGLE POINT ENERGY -115.607538741218 Magnitude (Debye) : 1.71656 O 2.533974 1.680638 -2.859252 H 1.945599 2.436188 -2.947262 C 2.334700 1.065093 -1.625940 H 3.226159 0.404670 -1.435014 H 2.265390 1.724849 -0.791860 H 1.428356 0.527512 -1.628716 Methanol-30water-NPT-pos-1_09792 FINAL SINGLE POINT ENERGY -115.608057967394 Magnitude (Debye) : 1.71480 O 2.531638 1.681078 -2.855585 H 1.945055 2.445281 -2.919312 C 2.336429 1.067713 -1.625541 H 3.234500 0.438815 -1.434274 H 2.243287 1.742337 -0.786137 H 1.434136 0.518370 -1.605892 Methanol-30water-NPT-pos-1_09793 FINAL SINGLE POINT ENERGY -115.608457284464 Magnitude (Debye) : 1.70106 O 2.529785 1.681527 -2.852350 H 1.938771 2.458022 -2.893198 C 2.339366 1.070030 -1.624486 H 3.235833 0.473003 -1.434253 H 2.224055 1.766419 -0.778603 H 1.429616 0.497692 -1.583299 Methanol-30water-NPT-pos-1_09794 FINAL SINGLE POINT ENERGY -115.607186746002 Magnitude (Debye) : 1.68496 O 2.528144 1.682197 -2.849563 H 1.929464 2.471284 -2.869309 C 2.342738 1.072323 -1.622366 H 3.234148 0.503706 -1.433243 H 2.208489 1.792860 -0.773870 H 1.420580 0.469127 -1.561940 Methanol-30water-NPT-pos-1_09795 FINAL SINGLE POINT ENERGY -115.604783012188 Magnitude (Debye) : 1.67609 O 2.526439 1.683319 -2.847207 H 1.920249 2.481327 -2.848094 C 2.345620 1.074797 -1.618912 H 3.234351 0.527261 -1.429451 H 2.197123 1.817641 -0.775566 H 1.414082 0.437814 -1.542834 Methanol-30water-NPT-pos-1_09796 FINAL SINGLE POINT ENERGY -115.603306260015 Magnitude (Debye) : 1.68036 O 2.524463 1.685047 -2.845234 H 1.913575 2.485311 -2.830089 C 2.347320 1.077541 -1.614020 H 3.240237 0.541190 -1.421543 H 2.190143 1.837843 -0.785454 H 1.415683 0.408487 -1.526881 Methanol-30water-NPT-pos-1_09797 FINAL SINGLE POINT ENERGY -115.603923388411 Magnitude (Debye) : 1.69869 O 2.522125 1.687406 -2.843579 H 1.910653 2.482090 -2.815839 C 2.347620 1.080462 -1.607727 H 3.252402 0.545390 -1.409171 H 2.187340 1.852055 -0.803208 H 1.428449 0.384591 -1.514731 Methanol-30water-NPT-pos-1_09798 FINAL SINGLE POINT ENERGY -115.605858559808 Magnitude (Debye) : 1.72783 O 2.519456 1.690271 -2.842174 H 1.911198 2.472543 -2.805777 C 2.346801 1.083271 -1.600188 H 3.267918 0.542203 -1.393090 H 2.188105 1.860582 -0.826473 H 1.452902 0.368010 -1.506722 Methanol-30water-NPT-pos-1_09799 FINAL SINGLE POINT ENERGY -115.607360274893 Magnitude (Debye) : 1.76182 O 2.516611 1.693375 -2.840958 H 1.913357 2.459588 -2.800107 C 2.345480 1.085579 -1.591681 H 3.282105 0.535296 -1.374750 H 2.191441 1.865495 -0.851122 H 1.487134 0.358922 -1.502858 Methanol-30water-NPT-pos-1_09800 FINAL SINGLE POINT ENERGY -115.607360790980 Magnitude (Debye) : 1.79357 O 2.513834 1.696339 -2.839883 H 1.914039 2.447630 -2.798749 C 2.344424 1.087045 -1.582601 H 3.290756 0.528323 -1.355729 H 2.196065 1.870237 -0.871956 H 1.526860 0.355591 -1.502782 Methanol-30water-NPT-pos-1_09801 FINAL SINGLE POINT ENERGY -115.606296640482 Magnitude (Debye) : 1.81628 O 2.511382 1.698779 -2.838901 H 1.910032 2.440999 -2.801372 C 2.344394 1.087554 -1.573377 H 3.291495 0.524079 -1.337326 H 2.200674 1.878369 -0.884120 H 1.565678 0.354319 -1.505793 Methanol-30water-NPT-pos-1_09802 FINAL SINGLE POINT ENERGY -115.605467860614 Magnitude (Debye) : 1.82501 O 2.509400 1.700453 -2.837944 H 1.899785 2.441653 -2.807502 C 2.345998 1.087352 -1.564335 H 3.284231 0.524122 -1.320363 H 2.204296 1.891565 -0.884945 H 1.596206 0.350206 -1.510965 Methanol-30water-NPT-pos-1_09803 FINAL SINGLE POINT ENERGY -115.605452135402 Magnitude (Debye) : 1.81833 O 2.507857 1.701354 -2.836920 H 1.884573 2.447853 -2.816570 C 2.349478 1.086982 -1.555610 H 3.271104 0.528624 -1.305108 H 2.206484 1.908258 -0.874996 H 1.612627 0.339411 -1.517396 Methanol-30water-NPT-pos-1_09804 FINAL SINGLE POINT ENERGY -115.605474026278 Magnitude (Debye) : 1.79943 O 2.506587 1.701656 -2.835722 H 1.867830 2.455189 -2.827838 C 2.354524 1.086992 -1.547189 H 3.256122 0.536343 -1.291278 H 2.207204 1.924294 -0.857385 H 1.613525 0.321971 -1.524383 Methanol-30water-NPT-pos-1_09805 FINAL SINGLE POINT ENERGY -115.604723057690 Magnitude (Debye) : 1.77537 O 2.505401 1.701582 -2.834234 H 1.853378 2.458864 -2.840378 C 2.360329 1.087698 -1.539039 H 3.244350 0.544879 -1.278163 H 2.206601 1.934941 -0.836124 H 1.602334 0.302283 -1.531314 Methanol-30water-NPT-pos-1_09806 FINAL SINGLE POINT ENERGY -115.603793843817 Magnitude (Debye) : 1.75445 O 2.504177 1.701291 -2.832344 H 1.843965 2.455488 -2.853214 C 2.365914 1.089175 -1.531186 H 3.240410 0.551477 -1.264993 H 2.204855 1.936630 -0.814766 H 1.585021 0.286575 -1.537497 Methanol-30water-NPT-pos-1_09807 FINAL SINGLE POINT ENERGY -115.603999182330 Magnitude (Debye) : 1.74313 O 2.502908 1.700827 -2.829952 H 1.840520 2.443927 -2.865542 C 2.370516 1.091305 -1.523704 H 3.246513 0.554290 -1.251538 H 2.202129 1.927765 -0.795713 H 1.567495 0.280121 -1.542165 Methanol-30water-NPT-pos-1_09808 FINAL SINGLE POINT ENERGY -115.605524193915 Magnitude (Debye) : 1.74422 O 2.501713 1.700105 -2.826976 H 1.841845 2.425565 -2.876904 C 2.373803 1.093794 -1.516668 H 3.261206 0.553324 -1.238567 H 2.198544 1.908910 -0.779952 H 1.554229 0.285927 -1.544620 Methanol-30water-NPT-pos-1_09809 FINAL SINGLE POINT ENERGY -115.607312235071 Magnitude (Debye) : 1.75669 O 2.500831 1.698920 -2.823355 H 1.844690 2.404099 -2.887262 C 2.375862 1.096212 -1.510152 H 3.280043 0.550208 -1.227679 H 2.194145 1.882648 -0.766976 H 1.547770 0.304498 -1.544365 Methanol-30water-NPT-pos-1_09810 FINAL SINGLE POINT ENERGY -115.608438462100 Magnitude (Debye) : 1.77629 O 2.500555 1.697011 -2.819044 H 1.844572 2.384477 -2.896936 C 2.377048 1.098116 -1.504258 H 3.297592 0.547107 -1.220657 H 2.188887 1.853186 -0.754911 H 1.548496 0.333912 -1.541193 Methanol-30water-NPT-pos-1_09811 FINAL SINGLE POINT ENERGY -115.608772175818 Magnitude (Debye) : 1.79633 O 2.501118 1.694191 -2.814026 H 1.837767 2.370673 -2.906317 C 2.377838 1.099200 -1.499111 H 3.309307 0.545706 -1.218834 H 2.182745 1.825509 -0.741081 H 1.554379 0.369912 -1.535225 Methanol-30water-NPT-pos-1_09812 FINAL SINGLE POINT ENERGY -115.608408056563 Magnitude (Debye) : 1.80895 O 2.502544 1.690505 -2.808330 H 1.823662 2.363308 -2.915411 C 2.378740 1.099443 -1.494805 H 3.312545 0.546693 -1.222762 H 2.175983 1.803973 -0.723221 H 1.560942 0.406220 -1.526891 Methanol-30water-NPT-pos-1_09813 FINAL SINGLE POINT ENERGY -115.607509594191 Magnitude (Debye) : 1.80744 O 2.504631 1.686239 -2.802048 H 1.805277 2.359381 -2.923581 C 2.380175 1.099157 -1.491302 H 3.306951 0.549585 -1.232122 H 2.169448 1.790864 -0.700929 H 1.562132 0.435707 -1.516803 Methanol-30water-NPT-pos-1_09814 FINAL SINGLE POINT ENERGY -115.606708895834 Magnitude (Debye) : 1.78911 O 2.507063 1.681790 -2.795304 H 1.787409 2.354377 -2.929791 C 2.382262 1.098840 -1.488414 H 3.294497 0.552708 -1.245762 H 2.164600 1.785886 -0.676281 H 1.552933 0.452886 -1.505528 Methanol-30water-NPT-pos-1_09815 FINAL SINGLE POINT ENERGY -115.606377529891 Magnitude (Debye) : 1.75688 O 2.509557 1.677507 -2.788224 H 1.774310 2.344577 -2.933133 C 2.384602 1.098885 -1.485875 H 3.279154 0.553326 -1.261871 H 2.163147 1.786894 -0.653028 H 1.532720 0.456543 -1.493433 Methanol-30water-NPT-pos-1_09816 FINAL SINGLE POINT ENERGY -115.606251824207 Magnitude (Debye) : 1.71783 O 2.511937 1.673608 -2.780903 H 1.768335 2.328233 -2.933240 C 2.386344 1.099422 -1.483435 H 3.265851 0.548194 -1.278360 H 2.166552 1.791145 -0.635107 H 1.506003 0.449929 -1.480756 Methanol-30water-NPT-pos-1_09817 FINAL SINGLE POINT ENERGY -115.606490265952 Magnitude (Debye) : 1.68050 O 2.514175 1.670163 -2.773409 H 1.769423 2.305867 -2.930462 C 2.386601 1.100339 -1.480894 H 3.258451 0.534762 -1.293461 H 2.175725 1.796275 -0.625431 H 1.479688 0.438371 -1.467781 Methanol-30water-NPT-pos-1_09818 FINAL SINGLE POINT ENERGY -115.607191848340 Magnitude (Debye) : 1.65283 O 2.516392 1.667090 -2.765780 H 1.775004 2.280159 -2.925866 C 2.384892 1.101309 -1.478102 H 3.257599 0.512643 -1.306234 H 2.190914 1.800814 -0.625257 H 1.459923 0.426886 -1.454883 Methanol-30water-NPT-pos-1_09819 FINAL SINGLE POINT ENERGY -115.607940416130 Magnitude (Debye) : 1.64072 O 2.518831 1.664197 -2.758034 H 1.780479 2.255360 -2.921050 C 2.381275 1.101822 -1.474974 H 3.260330 0.484116 -1.316555 H 2.211740 1.804420 -0.633951 H 1.450570 0.419104 -1.442456 Methanol-30water-NPT-pos-1_09820 FINAL SINGLE POINT ENERGY -115.608502970054 Magnitude (Debye) : 1.64630 O 2.521753 1.661263 -2.750192 H 1.780838 2.235844 -2.917702 C 2.376205 1.101271 -1.471529 H 3.261883 0.453143 -1.324656 H 2.237319 1.807910 -0.649037 H 1.452864 0.417048 -1.430819 Methanol-30water-NPT-pos-1_09821 FINAL SINGLE POINT ENERGY -115.608984348763 Magnitude (Debye) : 1.66628 O 2.525272 1.658177 -2.742314 H 1.773409 2.223902 -2.916877 C 2.370307 1.099116 -1.467896 H 3.257991 0.423812 -1.330711 H 2.266482 1.813022 -0.666624 H 1.465437 0.421108 -1.420137 Methanol-30water-NPT-pos-1_09822 FINAL SINGLE POINT ENERGY -115.608991776203 Magnitude (Debye) : 1.69163 O 2.529238 1.655021 -2.734531 H 1.759793 2.218437 -2.918484 C 2.364250 1.095040 -1.464256 H 3.246231 0.399219 -1.334686 H 2.298062 1.821682 -0.682426 H 1.484318 0.429985 -1.410354 Methanol-30water-NPT-pos-1_09823 FINAL SINGLE POINT ENERGY -115.608036669492 Magnitude (Debye) : 1.71039 O 2.533308 1.652008 -2.727028 H 1.744901 2.215945 -2.921488 C 2.358691 1.089106 -1.460738 H 3.226420 0.380926 -1.336377 H 2.331090 1.834762 -0.693278 H 1.503090 0.440711 -1.401141 Methanol-30water-NPT-pos-1_09824 FINAL SINGLE POINT ENERGY -115.606517955393 Magnitude (Debye) : 1.71316 O 2.537118 1.649358 -2.719990 H 1.734200 2.212653 -2.924606 C 2.354228 1.081806 -1.457333 H 3.200526 0.368779 -1.335482 H 2.364706 1.851003 -0.698296 H 1.513848 0.449272 -1.391921 Methanol-30water-NPT-pos-1_09825 FINAL SINGLE POINT ENERGY -115.605646559070 Magnitude (Debye) : 1.69748 O 2.540421 1.647196 -2.713564 H 1.731539 2.206041 -2.926915 C 2.351249 1.073908 -1.453905 H 3.172297 0.360897 -1.331671 H 2.397874 1.867082 -0.698737 H 1.509803 0.452447 -1.382052 Methanol-30water-NPT-pos-1_09826 FINAL SINGLE POINT ENERGY -115.605982588777 Magnitude (Debye) : 1.66787 O 2.543145 1.645526 -2.707830 H 1.738163 2.195421 -2.928143 C 2.349706 1.066122 -1.450271 H 3.146534 0.353975 -1.324665 H 2.429239 1.878845 -0.696803 H 1.488861 0.450215 -1.371192 Methanol-30water-NPT-pos-1_09827 FINAL SINGLE POINT ENERGY -115.606724686359 Magnitude (Debye) : 1.63310 O 2.545399 1.644215 -2.702793 H 1.752450 2.182025 -2.928752 C 2.349088 1.058858 -1.446271 H 3.127769 0.344191 -1.314359 H 2.457290 1.882754 -0.694425 H 1.454977 0.446281 -1.359549 Methanol-30water-NPT-pos-1_09828 FINAL SINGLE POINT ENERGY -115.607030743981 Magnitude (Debye) : 1.60365 O 2.547457 1.643009 -2.698370 H 1.770126 2.168806 -2.929887 C 2.348726 1.052193 -1.441808 H 3.118493 0.328809 -1.301056 H 2.480684 1.876790 -0.692601 H 1.415785 0.445876 -1.347764 Methanol-30water-NPT-pos-1_09829 FINAL SINGLE POINT ENERGY -115.606887722553 Magnitude (Debye) : 1.58910 O 2.549683 1.641582 -2.694415 H 1.785416 2.159650 -2.933071 C 2.348146 1.045923 -1.436855 H 3.117902 0.307604 -1.285683 H 2.498537 1.860801 -0.691173 H 1.379163 0.453246 -1.336587 Methanol-30water-NPT-pos-1_09830 FINAL SINGLE POINT ENERGY -115.606856967894 Magnitude (Debye) : 1.59487 O 2.552368 1.639646 -2.690762 H 1.793609 2.157672 -2.939461 C 2.347179 1.039647 -1.431461 H 3.122311 0.282888 -1.269773 H 2.510591 1.836476 -0.688846 H 1.351170 0.470548 -1.326656 Methanol-30water-NPT-pos-1_09831 FINAL SINGLE POINT ENERGY -115.607088556064 Magnitude (Debye) : 1.61969 O 2.555554 1.637087 -2.687301 H 1.793957 2.163273 -2.948885 C 2.345881 1.032901 -1.425760 H 3.126902 0.258140 -1.255134 H 2.517273 1.807039 -0.683392 H 1.335276 0.497803 -1.318412 Methanol-30water-NPT-pos-1_09832 FINAL SINGLE POINT ENERGY -115.607215376633 Magnitude (Debye) : 1.65576 O 2.559013 1.633994 -2.684008 H 1.790114 2.173789 -2.959577 C 2.344427 1.025322 -1.419953 H 3.127447 0.236481 -1.243437 H 2.519604 1.776535 -0.672198 H 1.332067 0.533159 -1.312066 Methanol-30water-NPT-pos-1_09833 FINAL SINGLE POINT ENERGY -115.606978938484 Magnitude (Debye) : 1.69185 O 2.562416 1.630573 -2.680902 H 1.787624 2.185135 -2.968992 C 2.343093 1.016790 -1.414259 H 3.121245 0.219772 -1.235918 H 2.518942 1.748651 -0.653285 H 1.338964 0.573168 -1.307577 Methanol-30water-NPT-pos-1_09834 FINAL SINGLE POINT ENERGY -115.606468619507 Magnitude (Debye) : 1.71768 O 2.565510 1.627023 -2.677998 H 1.791121 2.193736 -2.974876 C 2.342286 1.007534 -1.408825 H 3.107450 0.208284 -1.233242 H 2.516616 1.725437 -0.626518 H 1.350103 0.613185 -1.304619 Methanol-30water-NPT-pos-1_09835 FINAL SINGLE POINT ENERGY -115.605919032865 Magnitude (Debye) : 1.72753 O 2.568203 1.623470 -2.675262 H 1.802871 2.197600 -2.975902 C 2.342497 0.998116 -1.403677 H 3.087099 0.200626 -1.235458 H 2.513661 1.706762 -0.594174 H 1.357216 0.648214 -1.302633 Methanol-30water-NPT-pos-1_09836 FINAL SINGLE POINT ENERGY -115.605884041425 Magnitude (Debye) : 1.72144 O 2.570584 1.619934 -2.672603 H 1.822375 2.196731 -2.971912 C 2.344054 0.989257 -1.398746 H 3.062943 0.193800 -1.242035 H 2.510805 1.690894 -0.560320 H 1.352760 0.674397 -1.301101 Methanol-30water-NPT-pos-1_09837 FINAL SINGLE POINT ENERGY -115.606258397733 Magnitude (Debye) : 1.70372 O 2.572898 1.616306 -2.669866 H 1.846435 2.193233 -2.963932 C 2.346783 0.981601 -1.393920 H 3.038873 0.183636 -1.252024 H 2.508580 1.675596 -0.529476 H 1.334483 0.690394 -1.299950 Methanol-30water-NPT-pos-1_09838 FINAL SINGLE POINT ENERGY -115.606276457436 Magnitude (Debye) : 1.68102 O 2.575497 1.612363 -2.666844 H 1.869835 2.190976 -2.953920 C 2.349959 0.975542 -1.389102 H 3.018618 0.166028 -1.264384 H 2.507447 1.659022 -0.505418 H 1.307095 0.697293 -1.299631 Methanol-30water-NPT-pos-1_09839 FINAL SINGLE POINT ENERGY -115.606083165248 Magnitude (Debye) : 1.66122 O 2.578715 1.607846 -2.663327 H 1.887222 2.194241 -2.943980 C 2.352704 0.971133 -1.384248 H 3.003978 0.139009 -1.278389 H 2.507877 1.640185 -0.490451 H 1.279054 0.697249 -1.300739 Methanol-30water-NPT-pos-1_09840 FINAL SINGLE POINT ENERGY -115.606147950148 Magnitude (Debye) : 1.65199 O 2.582690 1.602614 -2.659183 H 1.895999 2.205276 -2.935122 C 2.354411 0.968026 -1.379404 H 2.993839 0.104305 -1.293748 H 2.510399 1.619154 -0.485051 H 1.258281 0.692342 -1.303619 Methanol-30water-NPT-pos-1_09841 FINAL SINGLE POINT ENERGY -115.606040732127 Magnitude (Debye) : 1.65801 O 2.587268 1.596762 -2.654407 H 1.898038 2.222548 -2.926572 C 2.354850 0.965551 -1.374738 H 2.985041 0.066776 -1.310332 H 2.515638 1.597108 -0.487728 H 1.249908 0.684186 -1.308226 Methanol-30water-NPT-pos-1_09842 FINAL SINGLE POINT ENERGY -115.605420900355 Magnitude (Debye) : 1.67794 O 2.592100 1.590578 -2.649100 H 1.898254 2.241622 -2.916444 C 2.354065 0.962908 -1.370559 H 2.974236 0.032253 -1.327815 H 2.524310 1.576207 -0.495188 H 1.255712 0.673926 -1.314161 Methanol-30water-NPT-pos-1_09843 FINAL SINGLE POINT ENERGY -115.604898134556 Magnitude (Debye) : 1.70422 O 2.596840 1.584396 -2.643395 H 1.901711 2.257610 -2.902991 C 2.352282 0.959372 -1.367266 H 2.959263 0.005541 -1.345564 H 2.537159 1.559093 -0.503058 H 1.274135 0.662259 -1.320749 Methanol-30water-NPT-pos-1_09844 FINAL SINGLE POINT ENERGY -115.605231674539 Magnitude (Debye) : 1.72619 O 2.601271 1.578485 -2.637416 H 1.911689 2.267076 -2.885369 C 2.349882 0.954471 -1.365216 H 2.939683 -0.010637 -1.362742 H 2.554710 1.547890 -0.507413 H 1.300381 0.649394 -1.327114 Methanol-30water-NPT-pos-1_09845 FINAL SINGLE POINT ENERGY -115.606293835783 Magnitude (Debye) : 1.73426 O 2.605345 1.572988 -2.631261 H 1.929017 2.268906 -2.863807 C 2.347407 0.948115 -1.364566 H 2.916812 -0.016031 -1.378460 H 2.576844 1.543028 -0.506603 H 1.326861 0.635031 -1.332269 Methanol-30water-NPT-pos-1_09846 FINAL SINGLE POINT ENERGY -115.607238400286 Magnitude (Debye) : 1.72358 O 2.609174 1.567888 -2.624993 H 1.952001 2.264623 -2.839486 C 2.345475 0.940627 -1.365198 H 2.893534 -0.012973 -1.391936 H 2.602442 1.542774 -0.502023 H 1.344831 0.618615 -1.335226 Methanol-30water-NPT-pos-1_09847 FINAL SINGLE POINT ENERGY -115.607546951386 Magnitude (Debye) : 1.69576 O 2.613001 1.563007 -2.618644 H 1.976727 2.258316 -2.814295 C 2.344514 0.932595 -1.366789 H 2.873869 -0.006172 -1.402605 H 2.629460 1.543967 -0.497100 H 1.347832 0.600135 -1.335151 Methanol-30water-NPT-pos-1_09848 FINAL SINGLE POINT ENERGY -115.607414730076 Magnitude (Debye) : 1.65809 O 2.617116 1.558052 -2.612222 H 1.998174 2.255646 -2.790333 C 2.344496 0.924615 -1.368946 H 2.862080 -0.001735 -1.410186 H 2.655430 1.543317 -0.495450 H 1.335241 0.581060 -1.331523 Methanol-30water-NPT-pos-1_09849 FINAL SINGLE POINT ENERGY -115.607516028862 Magnitude (Debye) : 1.62122 O 2.621707 1.552770 -2.605752 H 2.012566 2.261264 -2.769093 C 2.344972 0.917030 -1.371314 H 2.861203 -0.004947 -1.414627 H 2.678058 1.538402 -0.499489 H 1.312476 0.564229 -1.324255 Methanol-30water-NPT-pos-1_09850 FINAL SINGLE POINT ENERGY -115.607873372152 Magnitude (Debye) : 1.59615 O 2.626710 1.547142 -2.599317 H 2.019830 2.275726 -2.750818 C 2.345414 0.909785 -1.373634 H 2.871562 -0.017574 -1.415992 H 2.695689 1.528121 -0.509827 H 1.287704 0.552628 -1.313708 Methanol-30water-NPT-pos-1_09851 FINAL SINGLE POINT ENERGY -115.607647012342 Magnitude (Debye) : 1.59003 O 2.631827 1.541419 -2.593053 H 2.023602 2.294991 -2.734672 C 2.345512 0.902440 -1.375769 H 2.890412 -0.036939 -1.414408 H 2.707566 1.512779 -0.525163 H 1.268406 0.548247 -1.300594 Methanol-30water-NPT-pos-1_09852 FINAL SINGLE POINT ENERGY -115.606724349306 Magnitude (Debye) : 1.60267 O 2.636696 1.535968 -2.587112 H 2.028747 2.313081 -2.719534 C 2.345214 0.894366 -1.377694 H 2.913145 -0.057727 -1.410138 H 2.713936 1.493988 -0.542480 H 1.259609 0.551692 -1.285844 Methanol-30water-NPT-pos-1_09853 FINAL SINGLE POINT ENERGY -115.606060026972 Magnitude (Debye) : 1.62678 O 2.641057 1.531092 -2.581635 H 2.038975 2.325033 -2.704604 C 2.344652 0.884981 -1.379477 H 2.934985 -0.074663 -1.403661 H 2.715963 1.474334 -0.557591 H 1.263317 0.562262 -1.270462 Methanol-30water-NPT-pos-1_09854 FINAL SINGLE POINT ENERGY -115.606539306872 Magnitude (Debye) : 1.65177 O 2.644811 1.526940 -2.576742 H 2.055812 2.328417 -2.689579 C 2.344098 0.873935 -1.381207 H 2.952157 -0.084204 -1.395653 H 2.715342 1.456673 -0.566217 H 1.278309 0.578158 -1.255378 Methanol-30water-NPT-pos-1_09855 FINAL SINGLE POINT ENERGY -115.607835541578 Magnitude (Debye) : 1.66833 O 2.648028 1.523470 -2.572515 H 2.078448 2.323848 -2.674619 C 2.343983 0.861218 -1.382905 H 2.962421 -0.085144 -1.386894 H 2.713610 1.443083 -0.565547 H 1.300083 0.596711 -1.241250 Methanol-30water-NPT-pos-1_09856 FINAL SINGLE POINT ENERGY -115.608647553653 Magnitude (Debye) : 1.67193 O 2.650920 1.520441 -2.568992 H 2.103964 2.315013 -2.660218 C 2.344895 0.847212 -1.384455 H 2.965297 -0.078720 -1.378157 H 2.711499 1.433974 -0.555497 H 1.321305 0.614769 -1.228291 Methanol-30water-NPT-pos-1_09857 FINAL SINGLE POINT ENERGY -115.608324408849 Magnitude (Debye) : 1.66408 O 2.653787 1.517455 -2.566160 H 2.128035 2.307934 -2.647007 C 2.347411 0.832630 -1.385612 H 2.962159 -0.068562 -1.370109 H 2.708818 1.428046 -0.538729 H 1.333791 0.629400 -1.216323 Methanol-30water-NPT-pos-1_09858 FINAL SINGLE POINT ENERGY -115.607592952446 Magnitude (Debye) : 1.65057 O 2.656901 1.514089 -2.563964 H 2.146592 2.308624 -2.635408 C 2.351746 0.818357 -1.386066 H 2.956082 -0.060358 -1.363225 H 2.704893 1.423055 -0.519397 H 1.332370 0.638773 -1.205292 Methanol-30water-NPT-pos-1_09859 FINAL SINGLE POINT ENERGY -115.607096548180 Magnitude (Debye) : 1.63814 O 2.660356 1.510126 -2.562324 H 2.158080 2.319439 -2.625295 C 2.357497 0.805247 -1.385506 H 2.951026 -0.060656 -1.357781 H 2.699109 1.416751 -0.501654 H 1.318131 0.642489 -1.195923 Methanol-30water-NPT-pos-1_09860 FINAL SINGLE POINT ENERGY -115.606639089886 Magnitude (Debye) : 1.63259 O 2.664019 1.505676 -2.561152 H 2.164355 2.337198 -2.615984 C 2.363841 0.793904 -1.383682 H 2.950016 -0.074275 -1.353935 H 2.691270 1.407474 -0.488625 H 1.297557 0.641023 -1.189710 Methanol-30water-NPT-pos-1_09861 FINAL SINGLE POINT ENERGY -115.606127629828 Magnitude (Debye) : 1.63817 O 2.667635 1.501053 -2.560345 H 2.169120 2.355296 -2.606617 C 2.370012 0.784478 -1.380479 H 2.953188 -0.101425 -1.351889 H 2.681743 1.394446 -0.481909 H 1.278657 0.634989 -1.188250 Methanol-30water-NPT-pos-1_09862 FINAL SINGLE POINT ENERGY -115.605725837862 Magnitude (Debye) : 1.65632 O 2.670976 1.496561 -2.559788 H 2.175743 2.367346 -2.596552 C 2.375585 0.776633 -1.375966 H 2.957656 -0.137242 -1.351912 H 2.671473 1.377901 -0.481376 H 1.267809 0.624848 -1.192632 Methanol-30water-NPT-pos-1_09863 FINAL SINGLE POINT ENERGY -115.605883145511 Magnitude (Debye) : 1.68454 O 2.673923 1.492369 -2.559365 H 2.186069 2.369464 -2.585494 C 2.380435 0.769744 -1.370416 H 2.959401 -0.174336 -1.354197 H 2.661900 1.359117 -0.485144 H 1.268494 0.610958 -1.203208 Methanol-30water-NPT-pos-1_09864 FINAL SINGLE POINT ENERGY -115.606807498484 Magnitude (Debye) : 1.71707 O 2.676484 1.488459 -2.558973 H 2.200139 2.361071 -2.573471 C 2.384607 0.763137 -1.364290 H 2.955279 -0.205828 -1.358704 H 2.654765 1.340283 -0.489845 H 1.281093 0.593664 -1.219580 Methanol-30water-NPT-pos-1_09865 FINAL SINGLE POINT ENERGY -115.608127998032 Magnitude (Debye) : 1.74728 O 2.678786 1.484622 -2.558522 H 2.216265 2.344996 -2.560706 C 2.388249 0.756265 -1.358160 H 2.943996 -0.227089 -1.365135 H 2.651754 1.323969 -0.491469 H 1.303000 0.573331 -1.240694 Methanol-30water-NPT-pos-1_09866 FINAL SINGLE POINT ENERGY -115.609135850991 Magnitude (Debye) : 1.76980 O 2.681056 1.480490 -2.557945 H 2.231352 2.327011 -2.547469 C 2.391618 0.748840 -1.352559 H 2.926300 -0.236385 -1.373003 H 2.653953 1.312135 -0.486911 H 1.328946 0.550299 -1.264973 Methanol-30water-NPT-pos-1_09867 FINAL SINGLE POINT ENERGY -115.609415580965 Magnitude (Debye) : 1.78146 O 2.683550 1.475635 -2.557191 H 2.241832 2.314038 -2.533922 C 2.395048 0.740931 -1.347825 H 2.904871 -0.235073 -1.381741 H 2.661318 1.305117 -0.475571 H 1.351962 0.524894 -1.290575 Methanol-30water-NPT-pos-1_09868 FINAL SINGLE POINT ENERGY -115.609037120711 Magnitude (Debye) : 1.78162 O 2.686432 1.469797 -2.556215 H 2.245426 2.310634 -2.520112 C 2.398796 0.732967 -1.344031 H 2.884014 -0.227543 -1.390829 H 2.672549 1.301377 -0.459773 H 1.365571 0.497633 -1.315698 Methanol-30water-NPT-pos-1_09869 FINAL SINGLE POINT ENERGY -115.607954476819 Magnitude (Debye) : 1.77249 O 2.689674 1.463069 -2.554964 H 2.242662 2.315887 -2.506168 C 2.402827 0.725580 -1.341054 H 2.868912 -0.220471 -1.399904 H 2.685496 1.298291 -0.443578 H 1.366737 0.469651 -1.338790 Methanol-30water-NPT-pos-1_09870 FINAL SINGLE POINT ENERGY -115.606391801428 Magnitude (Debye) : 1.75902 O 2.693078 1.455850 -2.553361 H 2.236478 2.324131 -2.492494 C 2.406748 0.719319 -1.338726 H 2.864162 -0.220539 -1.408751 H 2.697854 1.293293 -0.431043 H 1.357379 0.442913 -1.358508 Methanol-30water-NPT-pos-1_09871 FINAL SINGLE POINT ENERGY -115.605230360646 Magnitude (Debye) : 1.74727 O 2.696397 1.448619 -2.551321 H 2.230389 2.328598 -2.479718 C 2.410049 0.714326 -1.336964 H 2.871871 -0.230869 -1.417089 H 2.707751 1.284676 -0.424944 H 1.342986 0.419796 -1.373631 Methanol-30water-NPT-pos-1_09872 FINAL SINGLE POINT ENERGY -115.604995435453 Magnitude (Debye) : 1.74210 O 2.699445 1.441737 -2.548779 H 2.226973 2.324471 -2.468494 C 2.412390 0.710206 -1.335827 H 2.890695 -0.248952 -1.424335 H 2.714095 1.271934 -0.426211 H 1.329831 0.402342 -1.383149 Methanol-30water-NPT-pos-1_09873 FINAL SINGLE POINT ENERGY -115.605535385637 Magnitude (Debye) : 1.74524 O 2.702142 1.435368 -2.545712 H 2.227234 2.310157 -2.459320 C 2.413695 0.706210 -1.335503 H 2.916742 -0.268368 -1.429655 H 2.716694 1.255823 -0.433800 H 1.322869 0.391743 -1.386443 Methanol-30water-NPT-pos-1_09874 FINAL SINGLE POINT ENERGY -115.606553398863 Magnitude (Debye) : 1.75483 O 2.704528 1.429469 -2.542157 H 2.230450 2.287514 -2.452406 C 2.414082 0.701550 -1.336246 H 2.945376 -0.282333 -1.432279 H 2.716202 1.238211 -0.444899 H 1.324770 0.388178 -1.383411 Methanol-30water-NPT-pos-1_09875 FINAL SINGLE POINT ENERGY -115.607688739778 Magnitude (Debye) : 1.76672 O 2.706758 1.423808 -2.538206 H 2.234254 2.261517 -2.447613 C 2.413795 0.695626 -1.338300 H 2.972573 -0.286132 -1.431755 H 2.713885 1.221685 -0.455582 H 1.335573 0.390832 -1.374496 Methanol-30water-NPT-pos-1_09876 FINAL SINGLE POINT ENERGY -115.608822773160 Magnitude (Debye) : 1.77615 O 2.709059 1.418047 -2.533997 H 2.235185 2.238959 -2.444516 C 2.413189 0.688146 -1.341795 H 2.995577 -0.277974 -1.428053 H 2.711152 1.208791 -0.462077 H 1.352588 0.397972 -1.360623 Methanol-30water-NPT-pos-1_09877 FINAL SINGLE POINT ENERGY -115.609917069772 Magnitude (Debye) : 1.77875 O 2.711630 1.411918 -2.529680 H 2.230173 2.225533 -2.442696 C 2.412737 0.679203 -1.346638 H 3.013201 -0.259090 -1.421532 H 2.708946 1.201105 -0.462358 H 1.370646 0.407129 -1.343034 Methanol-30water-NPT-pos-1_09878 FINAL SINGLE POINT ENERGY -115.610388341554 Magnitude (Debye) : 1.77143 O 2.714510 1.405435 -2.525379 H 2.218506 2.222399 -2.442107 C 2.412943 0.669275 -1.352467 H 3.026030 -0.233571 -1.412860 H 2.707350 1.198661 -0.457097 H 1.383257 0.415534 -1.323041 Methanol-30water-NPT-pos-1_09879 FINAL SINGLE POINT ENERGY -115.609495094625 Magnitude (Debye) : 1.75395 O 2.717528 1.398930 -2.521174 H 2.202466 2.225431 -2.443117 C 2.414115 0.659117 -1.358730 H 3.036431 -0.207891 -1.402864 H 2.705701 1.200155 -0.449189 H 1.385205 0.420886 -1.301840 Methanol-30water-NPT-pos-1_09880 FINAL SINGLE POINT ENERGY -115.607559432733 Magnitude (Debye) : 1.72944 O 2.720404 1.392865 -2.517120 H 2.185866 2.228089 -2.446179 C 2.416133 0.649542 -1.364819 H 3.047930 -0.189533 -1.392325 H 2.703064 1.203680 -0.442305 H 1.375535 0.422039 -1.280614 Methanol-30water-NPT-pos-1_09881 FINAL SINGLE POINT ENERGY -115.605903841109 Magnitude (Debye) : 1.70315 O 2.722878 1.387621 -2.513278 H 2.172126 2.224794 -2.451506 C 2.418501 0.641150 -1.370186 H 3.063436 -0.184267 -1.381785 H 2.698696 1.207416 -0.439554 H 1.358264 0.419020 -1.260805 Methanol-30water-NPT-pos-1_09882 FINAL SINGLE POINT ENERGY -115.605411746044 Magnitude (Debye) : 1.68066 O 2.724798 1.383380 -2.509721 H 2.163155 2.212691 -2.458983 C 2.420712 0.634109 -1.374403 H 3.082972 -0.193246 -1.371566 H 2.692307 1.210029 -0.442741 H 1.340028 0.412422 -1.244149 Methanol-30water-NPT-pos-1_09883 FINAL SINGLE POINT ENERGY -115.605689685087 Magnitude (Debye) : 1.66637 O 2.726146 1.380103 -2.506536 H 2.158930 2.192110 -2.468225 C 2.422531 0.628149 -1.377192 H 3.103126 -0.212575 -1.361973 H 2.684132 1.210848 -0.452087 H 1.327080 0.402860 -1.232384 Methanol-30water-NPT-pos-1_09884 FINAL SINGLE POINT ENERGY -115.606003273995 Magnitude (Debye) : 1.66251 O 2.727054 1.377547 -2.503819 H 2.157406 2.166434 -2.478711 C 2.423988 0.622770 -1.378442 H 3.118902 -0.235802 -1.353431 H 2.674889 1.209957 -0.466212 H 1.323552 0.390754 -1.226913 Methanol-30water-NPT-pos-1_09885 FINAL SINGLE POINT ENERGY -115.606196709438 Magnitude (Debye) : 1.66894 O 2.727775 1.375316 -2.501659 H 2.154826 2.141317 -2.489945 C 2.425238 0.617468 -1.378217 H 3.126048 -0.256827 -1.346419 H 2.665645 1.208182 -0.482337 H 1.330918 0.376310 -1.228584 Methanol-30water-NPT-pos-1_09886 FINAL SINGLE POINT ENERGY -115.606821528305 Magnitude (Debye) : 1.68338 O 2.728602 1.373010 -2.500126 H 2.147001 2.122585 -2.501601 C 2.426480 0.611873 -1.376736 H 3.122343 -0.271521 -1.341319 H 2.657583 1.206888 -0.496806 H 1.347989 0.359526 -1.237572 Methanol-30water-NPT-pos-1_09887 FINAL SINGLE POINT ENERGY -115.608046117332 Magnitude (Debye) : 1.70131 O 2.729707 1.370412 -2.499257 H 2.131662 2.113005 -2.513527 C 2.427923 0.605833 -1.374307 H 3.108001 -0.278298 -1.338310 H 2.651668 1.207449 -0.506056 H 1.371087 0.340188 -1.253358 Methanol-30water-NPT-pos-1_09888 FINAL SINGLE POINT ENERGY -115.608923555181 Magnitude (Debye) : 1.71673 O 2.731020 1.367616 -2.499053 H 2.110202 2.110389 -2.525555 C 2.429773 0.599480 -1.371221 H 3.085680 -0.278264 -1.337327 H 2.648263 1.210485 -0.507844 H 1.394583 0.317928 -1.274814 Methanol-30water-NPT-pos-1_09889 FINAL SINGLE POINT ENERGY -115.608499021987 Magnitude (Debye) : 1.72466 O 2.732286 1.364917 -2.499483 H 2.086853 2.109209 -2.537320 C 2.432153 0.593255 -1.367673 H 3.060261 -0.275127 -1.338058 H 2.646922 1.215283 -0.502094 H 1.412283 0.292471 -1.300454 Methanol-30water-NPT-pos-1_09890 FINAL SINGLE POINT ENERGY -115.607308145811 Magnitude (Debye) : 1.72348 O 2.733215 1.362614 -2.500489 H 2.066266 2.103885 -2.548315 C 2.434972 0.587803 -1.363740 H 3.038012 -0.274448 -1.340016 H 2.646506 1.219881 -0.490777 H 1.419832 0.264161 -1.328761 Methanol-30water-NPT-pos-1_09891 FINAL SINGLE POINT ENERGY -115.606791110245 Magnitude (Debye) : 1.71539 O 2.733609 1.360872 -2.501976 H 2.051627 2.091009 -2.558082 C 2.437878 0.583695 -1.359448 H 3.024689 -0.281483 -1.342675 H 2.645584 1.221794 -0.476934 H 1.416901 0.234484 -1.358328 Methanol-30water-NPT-pos-1_09892 FINAL SINGLE POINT ENERGY -115.607390005142 Magnitude (Debye) : 1.70553 O 2.733416 1.359675 -2.503818 H 2.043794 2.070095 -2.566391 C 2.440424 0.581092 -1.354861 H 3.023058 -0.297934 -1.345599 H 2.642894 1.218886 -0.463529 H 1.407212 0.205999 -1.387714 Methanol-30water-NPT-pos-1_09893 FINAL SINGLE POINT ENERGY -115.607967929722 Magnitude (Debye) : 1.70031 O 2.732755 1.358829 -2.505858 H 2.041024 2.043551 -2.573356 C 2.442313 0.579619 -1.350146 H 3.031827 -0.320317 -1.348451 H 2.637648 1.209977 -0.452646 H 1.396418 0.181597 -1.415325 Methanol-30water-NPT-pos-1_09894 FINAL SINGLE POINT ENERGY -115.607509892202 Magnitude (Debye) : 1.70514 O 2.731900 1.358010 -2.507927 H 2.039199 2.016094 -2.579484 C 2.443468 0.578559 -1.345585 H 3.047050 -0.341879 -1.350913 H 2.629635 1.195104 -0.445081 H 1.389746 0.163663 -1.439518 Methanol-30water-NPT-pos-1_09895 FINAL SINGLE POINT ENERGY -115.606642535787 Magnitude (Debye) : 1.72237 O 2.731208 1.356866 -2.509860 H 2.033112 1.993169 -2.585553 C 2.443963 0.577168 -1.341551 H 3.064373 -0.355941 -1.352672 H 2.619168 1.175507 -0.440261 H 1.390630 0.153578 -1.458846 Methanol-30water-NPT-pos-1_09896 FINAL SINGLE POINT ENERGY -115.606654909420 Magnitude (Debye) : 1.75026 O 2.730931 1.355185 -2.511518 H 2.019200 1.978248 -2.592244 C 2.443941 0.574880 -1.338442 H 3.080460 -0.358053 -1.353467 H 2.606917 1.153379 -0.436464 H 1.400183 0.151519 -1.472279 Methanol-30water-NPT-pos-1_09897 FINAL SINGLE POINT ENERGY -115.607578557434 Magnitude (Debye) : 1.78323 O 2.731048 1.353029 -2.512809 H 1.998164 1.970686 -2.599723 C 2.443595 0.571412 -1.336607 H 3.093546 -0.346710 -1.353150 H 2.593701 1.131363 -0.431429 H 1.417039 0.156414 -1.479384 Methanol-30water-NPT-pos-1_09898 FINAL SINGLE POINT ENERGY -115.608228520287 Magnitude (Debye) : 1.81342 O 2.731276 1.350682 -2.513690 H 1.974677 1.966441 -2.607582 C 2.443172 0.566821 -1.336249 H 3.103619 -0.323406 -1.351706 H 2.580262 1.111869 -0.423335 H 1.437332 0.165954 -1.480425 Methanol-30water-NPT-pos-1_09899 FINAL SINGLE POINT ENERGY -115.607823134362 Magnitude (Debye) : 1.83325 O 2.731248 1.348482 -2.514149 H 1.954527 1.960804 -2.615172 C 2.442965 0.561530 -1.337348 H 3.112484 -0.292424 -1.349231 H 2.567115 1.096447 -0.411814 H 1.455108 0.176823 -1.476351 Methanol-30water-NPT-pos-1_09900 FINAL SINGLE POINT ENERGY -115.606900385651 Magnitude (Debye) : 1.83784 O 2.730685 1.346674 -2.514191 H 1.941990 1.950587 -2.621965 C 2.443216 0.556251 -1.339671 H 3.123536 -0.260182 -1.345883 H 2.554538 1.085566 -0.398328 H 1.463830 0.185364 -1.468535 Methanol-30water-NPT-pos-1_09901 FINAL SINGLE POINT ENERGY -115.606821243814 Magnitude (Debye) : 1.82631 O 2.729469 1.345352 -2.513813 H 1.938585 1.934977 -2.627776 C 2.443967 0.551742 -1.342867 H 3.140690 -0.233540 -1.341797 H 2.542675 1.078864 -0.385643 H 1.459321 0.188773 -1.458264 Methanol-30water-NPT-pos-1_09902 FINAL SINGLE POINT ENERGY -115.607884624816 Magnitude (Debye) : 1.80184 O 2.727674 1.344446 -2.513002 H 1.942724 1.915594 -2.632861 C 2.444993 0.548460 -1.346605 H 3.166160 -0.217036 -1.337049 H 2.531664 1.075624 -0.376801 H 1.442516 0.186107 -1.446353 Methanol-30water-NPT-pos-1_09903 FINAL SINGLE POINT ENERGY -115.608683556942 Magnitude (Debye) : 1.77096 O 2.725551 1.343740 -2.511733 H 1.949963 1.896104 -2.637955 C 2.445982 0.546374 -1.350627 H 3.198386 -0.210775 -1.331722 H 2.521716 1.075159 -0.374201 H 1.419265 0.178220 -1.433273 Methanol-30water-NPT-pos-1_09904 FINAL SINGLE POINT ENERGY -115.608153153047 Magnitude (Debye) : 1.74192 O 2.723462 1.342944 -2.509978 H 1.954294 1.881087 -2.644130 C 2.446753 0.545070 -1.354745 H 3.232292 -0.211047 -1.326025 H 2.513114 1.077051 -0.379043 H 1.397318 0.166798 -1.419549 Methanol-30water-NPT-pos-1_09905 FINAL SINGLE POINT ENERGY -115.607076232615 Magnitude (Debye) : 1.72170 O 2.721695 1.341839 -2.507744 H 1.951014 1.873928 -2.652304 C 2.447291 0.544019 -1.358825 H 3.261668 -0.212915 -1.320326 H 2.506165 1.081259 -0.391107 H 1.383355 0.153470 -1.405959 Methanol-30water-NPT-pos-1_09906 FINAL SINGLE POINT ENERGY -115.606552615901 Magnitude (Debye) : 1.71296 O 2.720267 1.340410 -2.505112 H 1.939807 1.874715 -2.662558 C 2.447667 0.542779 -1.362784 H 3.281463 -0.212363 -1.315060 H 2.501127 1.088141 -0.408793 H 1.381535 0.139382 -1.393469 Methanol-30water-NPT-pos-1_09907 FINAL SINGLE POINT ENERGY -115.606737099973 Magnitude (Debye) : 1.71292 O 2.718910 1.338856 -2.502249 H 1.924943 1.880225 -2.673892 C 2.447975 0.541076 -1.366575 H 3.288924 -0.207219 -1.310603 H 2.498148 1.098331 -0.429444 H 1.393154 0.125056 -1.383079 Methanol-30water-NPT-pos-1_09908 FINAL SINGLE POINT ENERGY -115.607390468566 Magnitude (Debye) : 1.71516 O 2.717258 1.337458 -2.499389 H 1.912363 1.886021 -2.684686 C 2.448316 0.538845 -1.370167 H 3.283961 -0.197347 -1.307162 H 2.497214 1.112461 -0.450005 H 1.416674 0.110351 -1.375662 Methanol-30water-NPT-pos-1_09909 FINAL SINGLE POINT ENERGY -115.608081347625 Magnitude (Debye) : 1.71295 O 2.715030 1.336452 -2.496780 H 1.906678 1.888540 -2.693407 C 2.448795 0.536268 -1.373494 H 3.269229 -0.184604 -1.304694 H 2.498100 1.130688 -0.467900 H 1.447872 0.094419 -1.371839 Methanol-30water-NPT-pos-1_09910 FINAL SINGLE POINT ENERGY -115.608228520801 Magnitude (Debye) : 1.70177 O 2.712134 1.335954 -2.494648 H 1.909707 1.886131 -2.699105 C 2.449507 0.533799 -1.376431 H 3.249986 -0.172623 -1.302851 H 2.500337 1.152236 -0.481798 H 1.480326 0.075777 -1.371894 Methanol-30water-NPT-pos-1_09911 FINAL SINGLE POINT ENERGY -115.607834023110 Magnitude (Debye) : 1.68038 O 2.708682 1.335942 -2.493172 H 1.920099 1.879359 -2.701689 C 2.450500 0.532088 -1.378799 H 3.233184 -0.166037 -1.301034 H 2.503226 1.175223 -0.491800 H 1.506889 0.052754 -1.375773 Methanol-30water-NPT-pos-1_09912 FINAL SINGLE POINT ENERGY -115.607665356288 Magnitude (Debye) : 1.65125 O 2.704981 1.336248 -2.492451 H 1.933535 1.870935 -2.702011 C 2.451732 0.531726 -1.380405 H 3.225148 -0.168626 -1.298618 H 2.505914 1.196971 -0.498977 H 1.522398 0.024558 -1.383159 Methanol-30water-NPT-pos-1_09913 FINAL SINGLE POINT ENERGY -115.607984614451 Magnitude (Debye) : 1.62045 O 2.701458 1.336598 -2.492505 H 1.943790 1.865000 -2.701643 C 2.453099 0.532894 -1.381078 H 3.228496 -0.180867 -1.295323 H 2.507523 1.214650 -0.504610 H 1.526200 -0.007516 -1.393569 Methanol-30water-NPT-pos-1_09914 FINAL SINGLE POINT ENERGY -115.608125560030 Magnitude (Debye) : 1.59606 O 2.698493 1.336730 -2.493308 H 1.945347 1.865288 -2.702109 C 2.454520 0.535218 -1.380717 H 3.240944 -0.199023 -1.291426 H 2.507296 1.225961 -0.509548 H 1.522104 -0.039957 -1.406356 Methanol-30water-NPT-pos-1_09915 FINAL SINGLE POINT ENERGY -115.607495599024 Magnitude (Debye) : 1.58485 O 2.696202 1.336545 -2.494849 H 1.936776 1.872678 -2.703817 C 2.455966 0.537977 -1.379324 H 3.257239 -0.216952 -1.287580 H 2.504680 1.229624 -0.513865 H 1.515874 -0.068298 -1.420687 Methanol-30water-NPT-pos-1_09916 FINAL SINGLE POINT ENERGY -115.606196661249 Magnitude (Debye) : 1.58882 O 2.694372 1.336169 -2.497159 H 1.921749 1.884423 -2.705705 C 2.457434 0.540416 -1.377025 H 3.272028 -0.228782 -1.284451 H 2.499358 1.225605 -0.516796 H 1.512670 -0.088621 -1.435588 Methanol-30water-NPT-pos-1_09917 FINAL SINGLE POINT ENERGY -115.605263137448 Magnitude (Debye) : 1.60500 O 2.692621 1.335846 -2.500265 H 1.906441 1.895972 -2.706026 C 2.458915 0.541945 -1.374063 H 3.281604 -0.230570 -1.282472 H 2.491232 1.215067 -0.516901 H 1.515765 -0.098454 -1.450072 Methanol-30water-NPT-pos-1_09918 FINAL SINGLE POINT ENERGY -115.605827047683 Magnitude (Debye) : 1.62865 O 2.690613 1.335795 -2.504150 H 1.896249 1.903369 -2.703351 C 2.460392 0.542236 -1.370753 H 3.284493 -0.220862 -1.281754 H 2.480389 1.200039 -0.512485 H 1.526189 -0.097092 -1.463267 Methanol-30water-NPT-pos-1_09919 FINAL SINGLE POINT ENERGY -115.607869529900 Magnitude (Debye) : 1.65614 O 2.688173 1.336133 -2.508729 H 1.894000 1.904596 -2.697095 C 2.461853 0.541274 -1.367409 H 3.281596 -0.200749 -1.282084 H 2.467061 1.182818 -0.502273 H 1.542687 -0.085697 -1.474565 Methanol-30water-NPT-pos-1_09920 FINAL SINGLE POINT ENERGY -115.609890253414 Magnitude (Debye) : 1.68495 O 2.685326 1.336848 -2.513860 H 1.899399 1.900012 -2.687611 C 2.463295 0.539408 -1.364272 H 3.276172 -0.173730 -1.282953 H 2.451602 1.165284 -0.486151 H 1.561756 -0.067292 -1.483747 Methanol-30water-NPT-pos-1_09921 FINAL SINGLE POINT ENERGY -115.610228368799 Magnitude (Debye) : 1.71247 O 2.682289 1.337796 -2.519348 H 1.909052 1.892334 -2.676071 C 2.464723 0.537329 -1.361447 H 3.273439 -0.145182 -1.283627 H 2.434508 1.148481 -0.465589 H 1.578007 -0.046473 -1.491055 Methanol-30water-NPT-pos-1_09922 FINAL SINGLE POINT ENERGY -115.609192203512 Magnitude (Debye) : 1.73590 O 2.679422 1.338732 -2.524971 H 1.917256 1.886042 -2.664134 C 2.466145 0.535875 -1.358918 H 3.279100 -0.120907 -1.283331 H 2.416451 1.132675 -0.443381 H 1.585533 -0.028440 -1.497085 Methanol-30water-NPT-pos-1_09923 FINAL SINGLE POINT ENERGY -115.608798589350 Magnitude (Debye) : 1.75376 O 2.677073 1.339403 -2.530512 H 1.918320 1.885633 -2.653318 C 2.467580 0.535661 -1.356613 H 3.296476 -0.104703 -1.281559 H 2.398276 1.117777 -0.422850 H 1.580599 -0.017187 -1.502393 Methanol-30water-NPT-pos-1_09924 FINAL SINGLE POINT ENERGY -115.609336543883 Magnitude (Debye) : 1.76719 O 2.675352 1.339703 -2.535794 H 1.910127 1.892996 -2.644309 C 2.469046 0.536767 -1.354487 H 3.323987 -0.096517 -1.278327 H 2.380912 1.103770 -0.406965 H 1.564191 -0.013880 -1.507000 Methanol-30water-NPT-pos-1_09925 FINAL SINGLE POINT ENERGY -115.608878930604 Magnitude (Debye) : 1.77896 O 2.674021 1.339749 -2.540691 H 1.895839 1.906117 -2.636845 C 2.470532 0.538772 -1.352578 H 3.355663 -0.093082 -1.274131 H 2.365248 1.090987 -0.397708 H 1.541840 -0.016915 -1.510303 Methanol-30water-NPT-pos-1_09926 FINAL SINGLE POINT ENERGY -115.606700186437 Magnitude (Debye) : 1.79097 O 2.672640 1.339787 -2.545104 H 1.881708 1.920620 -2.630255 C 2.471987 0.541060 -1.351005 H 3.384183 -0.090215 -1.269655 H 2.351990 1.080227 -0.395747 H 1.520843 -0.023453 -1.511486 Methanol-30water-NPT-pos-1_09927 FINAL SINGLE POINT ENERGY -115.604401875916 Magnitude (Debye) : 1.80309 O 2.670792 1.340043 -2.548949 H 1.873539 1.932330 -2.623993 C 2.473338 0.543075 -1.349945 H 3.403613 -0.084648 -1.265507 H 2.341577 1.072742 -0.400383 H 1.507497 -0.030879 -1.509957 Methanol-30water-NPT-pos-1_09928 FINAL SINGLE POINT ENERGY -115.603850121118 Magnitude (Debye) : 1.81404 O 2.668233 1.340633 -2.552158 H 1.874550 1.938876 -2.617822 C 2.474513 0.544446 -1.349605 H 3.410683 -0.074763 -1.262082 H 2.334136 1.070103 -0.409774 H 1.505763 -0.037500 -1.505562 Methanol-30water-NPT-pos-1_09929 FINAL SINGLE POINT ENERGY -115.605383046368 Magnitude (Debye) : 1.82253 O 2.664937 1.341540 -2.554700 H 1.884688 1.940268 -2.611797 C 2.475448 0.545027 -1.350183 H 3.405139 -0.060715 -1.259505 H 2.329532 1.073907 -0.421488 H 1.516922 -0.042727 -1.498597 Methanol-30water-NPT-pos-1_09930 FINAL SINGLE POINT ENERGY -115.607634507152 Magnitude (Debye) : 1.82740 O 2.661099 1.342605 -2.556577 H 1.900682 1.938946 -2.606203 C 2.476067 0.544933 -1.351802 H 3.389798 -0.044363 -1.257599 H 2.327486 1.085308 -0.433342 H 1.539571 -0.047112 -1.489751 Methanol-30water-NPT-pos-1_09931 FINAL SINGLE POINT ENERGY -115.608818263642 Magnitude (Debye) : 1.82688 O 2.657077 1.343557 -2.557829 H 1.916827 1.939282 -2.601455 C 2.476286 0.544573 -1.354466 H 3.370352 -0.029031 -1.255855 H 2.327725 1.104500 -0.444255 H 1.569701 -0.052356 -1.480010 Methanol-30water-NPT-pos-1_09932 FINAL SINGLE POINT ENERGY -115.608767427007 Magnitude (Debye) : 1.81852 O 2.653260 1.344104 -2.558529 H 1.927139 1.945989 -2.597922 C 2.476041 0.544604 -1.358038 H 3.354307 -0.018749 -1.253499 H 2.330069 1.130389 -0.454613 H 1.601159 -0.061154 -1.470506 Methanol-30water-NPT-pos-1_09933 FINAL SINGLE POINT ENERGY -115.608917541188 Magnitude (Debye) : 1.80081 O 2.649843 1.344098 -2.558783 H 1.928747 1.961370 -2.595697 C 2.475378 0.545743 -1.362277 H 3.348310 -0.016592 -1.249774 H 2.334392 1.160679 -0.465882 H 1.627143 -0.076472 -1.462242 Methanol-30water-NPT-pos-1_09934 FINAL SINGLE POINT ENERGY -115.609754021602 Magnitude (Debye) : 1.77520 O 2.646704 1.343640 -2.558721 H 1.923799 1.983479 -2.594478 C 2.474516 0.548418 -1.366905 H 3.354683 -0.022671 -1.244428 H 2.340491 1.192373 -0.479756 H 1.642933 -0.099912 -1.455755 Methanol-30water-NPT-pos-1_09935 FINAL SINGLE POINT ENERGY -115.609970443625 Magnitude (Debye) : 1.74567 O 2.643513 1.343006 -2.558482 H 1.917674 2.007332 -2.593682 C 2.473748 0.552528 -1.371660 H 3.370242 -0.033619 -1.238009 H 2.347970 1.222433 -0.497320 H 1.648245 -0.129999 -1.450943 Methanol-30water-NPT-pos-1_09936 FINAL SINGLE POINT ENERGY -115.608660759198 Magnitude (Debye) : 1.71623 O 2.639936 1.342482 -2.558211 H 1.915634 2.027736 -2.592662 C 2.473289 0.557513 -1.376332 H 3.388663 -0.044285 -1.231645 H 2.356189 1.248390 -0.518542 H 1.646846 -0.162153 -1.447284 Methanol-30water-NPT-pos-1_09937 FINAL SINGLE POINT ENERGY -115.606657742268 Magnitude (Debye) : 1.68913 O 2.635781 1.342249 -2.558062 H 1.920760 2.041300 -2.590877 C 2.473233 0.562645 -1.380786 H 3.403771 -0.049929 -1.226573 H 2.364316 1.268755 -0.542137 H 1.643934 -0.190551 -1.444205 Methanol-30water-NPT-pos-1_09938 FINAL SINGLE POINT ENERGY -115.605413714264 Magnitude (Debye) : 1.66530 O 2.631041 1.342347 -2.558205 H 1.933368 2.047226 -2.587988 C 2.473596 0.567279 -1.384967 H 3.411443 -0.047470 -1.223762 H 2.371426 1.283186 -0.565722 H 1.643812 -0.210138 -1.441325 Methanol-30water-NPT-pos-1_09939 FINAL SINGLE POINT ENERGY -115.605501804628 Magnitude (Debye) : 1.64598 O 2.625885 1.342666 -2.558811 H 1.951104 2.047468 -2.583890 C 2.474347 0.570974 -1.388885 H 3.410207 -0.035859 -1.223740 H 2.376610 1.292361 -0.586253 H 1.648879 -0.217728 -1.438494 Methanol-30water-NPT-pos-1_09940 FINAL SINGLE POINT ENERGY -115.606393990647 Magnitude (Debye) : 1.63381 O 2.620621 1.342970 -2.560043 H 1.969493 2.046410 -2.578686 C 2.475411 0.573563 -1.392588 H 3.401326 -0.016083 -1.226502 H 2.379098 1.297554 -0.600715 H 1.659443 -0.212373 -1.435759 Methanol-30water-NPT-pos-1_09941 FINAL SINGLE POINT ENERGY -115.607258079088 Magnitude (Debye) : 1.63143 O 2.615603 1.342975 -2.562042 H 1.983367 2.049525 -2.572576 C 2.476658 0.575206 -1.396117 H 3.388728 0.008968 -1.231475 H 2.378392 1.299991 -0.606972 H 1.673759 -0.195471 -1.433320 Methanol-30water-NPT-pos-1_09942 FINAL SINGLE POINT ENERGY -115.607554624867 Magnitude (Debye) : 1.63887 O 2.611066 1.342523 -2.564920 H 1.989380 2.060609 -2.565712 C 2.477925 0.576416 -1.399468 H 3.378502 0.034939 -1.237569 H 2.374375 1.300262 -0.604441 H 1.688119 -0.170752 -1.431471 Methanol-30water-NPT-pos-1_09943 FINAL SINGLE POINT ENERGY -115.607243609316 Magnitude (Debye) : 1.65294 O 2.606988 1.341731 -2.568740 H 1.988098 2.079160 -2.558175 C 2.479092 0.577952 -1.402564 H 3.377207 0.057147 -1.243482 H 2.367377 1.298135 -0.594260 H 1.697329 -0.143844 -1.430543 Methanol-30water-NPT-pos-1_09944 FINAL SINGLE POINT ENERGY -115.606995921337 Magnitude (Debye) : 1.66958 O 2.603123 1.340966 -2.573496 H 1.983428 2.100637 -2.550115 C 2.480215 0.580530 -1.405258 H 3.388733 0.072438 -1.248286 H 2.358151 1.292870 -0.578856 H 1.696207 -0.120821 -1.430804 Methanol-30water-NPT-pos-1_09945 FINAL SINGLE POINT ENERGY -115.607428171513 Magnitude (Debye) : 1.68617 O 2.599159 1.340647 -2.579107 H 1.980055 2.119313 -2.541872 C 2.481530 0.584465 -1.407353 H 3.411604 0.080559 -1.251933 H 2.347739 1.283767 -0.561208 H 1.682257 -0.105697 -1.432378 Methanol-30water-NPT-pos-1_09946 FINAL SINGLE POINT ENERGY -115.608014247373 Magnitude (Debye) : 1.70195 O 2.594859 1.341079 -2.585426 H 1.981354 2.130914 -2.533941 C 2.483254 0.589525 -1.408670 H 3.439568 0.083663 -1.255159 H 2.337282 1.270624 -0.544141 H 1.657742 -0.098551 -1.435208 Methanol-30water-NPT-pos-1_09947 FINAL SINGLE POINT ENERGY -115.608017352529 Magnitude (Debye) : 1.71693 O 2.590126 1.342377 -2.592276 H 1.988554 2.133878 -2.526849 C 2.485415 0.595117 -1.409127 H 3.464860 0.084616 -1.258942 H 2.327833 1.253974 -0.529806 H 1.628865 -0.096239 -1.439110 Methanol-30water-NPT-pos-1_09948 FINAL SINGLE POINT ENERGY -115.607466967402 Magnitude (Debye) : 1.73152 O 2.585012 1.344449 -2.599474 H 2.000617 2.129700 -2.521002 C 2.487868 0.600579 -1.408772 H 3.481109 0.085683 -1.264044 H 2.320223 1.235121 -0.519356 H 1.602849 -0.094739 -1.443833 Methanol-30water-NPT-pos-1_09949 FINAL SINGLE POINT ENERGY -115.606848172808 Magnitude (Debye) : 1.74696 O 2.579705 1.347017 -2.606847 H 2.014472 2.122741 -2.516558 C 2.490387 0.605378 -1.407794 H 3.484682 0.088001 -1.270829 H 2.314976 1.216029 -0.512837 H 1.585524 -0.090940 -1.449109 Methanol-30water-NPT-pos-1_09950 FINAL SINGLE POINT ENERGY -115.606681659378 Magnitude (Debye) : 1.76500 O 2.574481 1.349691 -2.614252 H 2.025882 2.119128 -2.513389 C 2.492728 0.609186 -1.406496 H 3.475026 0.091477 -1.279249 H 2.312296 1.199080 -0.509306 H 1.580305 -0.083286 -1.454682 Methanol-30water-NPT-pos-1_09951 FINAL SINGLE POINT ENERGY -115.607239550481 Magnitude (Debye) : 1.78603 O 2.569580 1.352134 -2.621570 H 2.031323 2.124139 -2.511268 C 2.494626 0.611910 -1.405241 H 3.454677 0.094787 -1.288874 H 2.312148 1.186690 -0.507250 H 1.587966 -0.071814 -1.460336 Methanol-30water-NPT-pos-1_09952 FINAL SINGLE POINT ENERGY -115.607879780582 Magnitude (Debye) : 1.80749 O 2.565069 1.354265 -2.628677 H 2.030153 2.138974 -2.510285 C 2.495802 0.613725 -1.404377 H 3.429017 0.095479 -1.298975 H 2.314402 1.180807 -0.505249 H 1.606611 -0.058082 -1.465913 Methanol-30water-NPT-pos-1_09953 FINAL SINGLE POINT ENERGY -115.607509084448 Magnitude (Debye) : 1.82463 O 2.560813 1.356308 -2.635433 H 2.025013 2.159894 -2.511049 C 2.496018 0.615070 -1.404159 H 3.405254 0.090442 -1.308683 H 2.319004 1.182424 -0.502682 H 1.631701 -0.045075 -1.471347 Methanol-30water-NPT-pos-1_09954 FINAL SINGLE POINT ENERGY -115.606378549856 Magnitude (Debye) : 1.83301 O 2.556589 1.358622 -2.641699 H 2.019971 2.180741 -2.514383 C 2.495235 0.616545 -1.404693 H 3.389970 0.077162 -1.317282 H 2.326069 1.191300 -0.500089 H 1.656536 -0.036886 -1.476662 Methanol-30water-NPT-pos-1_09955 FINAL SINGLE POINT ENERGY -115.605940215292 Magnitude (Debye) : 1.83058 O 2.552221 1.361496 -2.647362 H 2.018417 2.196132 -2.520846 C 2.493751 0.618676 -1.405944 H 3.385903 0.055498 -1.324515 H 2.335798 1.206053 -0.498980 H 1.673958 -0.037593 -1.481877 Methanol-30water-NPT-pos-1_09956 FINAL SINGLE POINT ENERGY -115.606774206549 Magnitude (Debye) : 1.81794 O 2.547646 1.365033 -2.652345 H 2.021986 2.203278 -2.530483 C 2.492080 0.621634 -1.407818 H 3.390639 0.028486 -1.330657 H 2.348300 1.224564 -0.501197 H 1.679428 -0.049122 -1.486768 Methanol-30water-NPT-pos-1_09957 FINAL SINGLE POINT ENERGY -115.607796056744 Magnitude (Debye) : 1.79734 O 2.542925 1.369110 -2.656614 H 2.030284 2.202586 -2.542798 C 2.490615 0.625136 -1.410258 H 3.398586 0.001176 -1.336291 H 2.363401 1.244525 -0.508202 H 1.673400 -0.069415 -1.490661 Methanol-30water-NPT-pos-1_09958 FINAL SINGLE POINT ENERGY -115.607654061114 Magnitude (Debye) : 1.77193 O 2.538231 1.373399 -2.660168 H 2.041026 2.197572 -2.556856 C 2.489447 0.628602 -1.413291 H 3.404028 -0.021368 -1.342029 H 2.380584 1.263924 -0.520551 H 1.660462 -0.093000 -1.492554 Methanol-30water-NPT-pos-1_09959 FINAL SINGLE POINT ENERGY -115.606442986846 Magnitude (Debye) : 1.74548 O 2.533810 1.377429 -2.663042 H 2.050640 2.193976 -2.571487 C 2.488458 0.631428 -1.417017 H 3.403010 -0.035442 -1.348365 H 2.399060 1.281384 -0.537693 H 1.646345 -0.113449 -1.491506 Methanol-30water-NPT-pos-1_09960 FINAL SINGLE POINT ENERGY -115.605549049173 Magnitude (Debye) : 1.72152 O 2.529900 1.380751 -2.665300 H 2.055686 2.197436 -2.585620 C 2.487452 0.633189 -1.421567 H 3.393980 -0.039272 -1.355625 H 2.417899 1.296304 -0.558050 H 1.635571 -0.125498 -1.486938 Methanol-30water-NPT-pos-1_09961 FINAL SINGLE POINT ENERGY -115.605802954974 Magnitude (Debye) : 1.70229 O 2.526606 1.383151 -2.667017 H 2.054796 2.210117 -2.598593 C 2.486208 0.633724 -1.427059 H 3.377867 -0.033176 -1.363966 H 2.436157 1.308765 -0.579362 H 1.630566 -0.125979 -1.478722 Methanol-30water-NPT-pos-1_09962 FINAL SINGLE POINT ENERGY -115.606408022711 Magnitude (Debye) : 1.68814 O 2.523839 1.384762 -2.668280 H 2.049524 2.229074 -2.610174 C 2.484480 0.633169 -1.433547 H 3.358005 -0.019581 -1.373371 H 2.452995 1.319250 -0.599206 H 1.631524 -0.114026 -1.467147 Methanol-30water-NPT-pos-1_09963 FINAL SINGLE POINT ENERGY -115.606218309119 Magnitude (Debye) : 1.67797 O 2.521396 1.385939 -2.669203 H 2.043150 2.248233 -2.620278 C 2.482017 0.631973 -1.440987 H 3.339767 -0.002768 -1.383665 H 2.467768 1.328228 -0.615598 H 1.636457 -0.091071 -1.452821 Methanol-30water-NPT-pos-1_09964 FINAL SINGLE POINT ENERGY -115.605378694239 Magnitude (Debye) : 1.66985 O 2.519074 1.387051 -2.669929 H 2.038792 2.261757 -2.628768 C 2.478660 0.630836 -1.449228 H 3.329294 0.012089 -1.394570 H 2.480101 1.335813 -0.627426 H 1.641308 -0.060738 -1.436539 Methanol-30water-NPT-pos-1_09965 FINAL SINGLE POINT ENERGY -115.605088837070 Magnitude (Debye) : 1.66155 O 2.516750 1.388338 -2.670624 H 2.038269 2.266198 -2.635432 C 2.474518 0.630525 -1.458026 H 3.330848 0.020883 -1.405856 H 2.489936 1.341636 -0.634569 H 1.640539 -0.028298 -1.419087 Methanol-30water-NPT-pos-1_09966 FINAL SINGLE POINT ENERGY -115.606079027263 Magnitude (Debye) : 1.65137 O 2.514404 1.389859 -2.671443 H 2.041752 2.261227 -2.640056 C 2.470058 0.631578 -1.467095 H 3.344034 0.022508 -1.417481 H 2.497507 1.344999 -0.637680 H 1.628890 0.000873 -1.401095 Methanol-30water-NPT-pos-1_09967 FINAL SINGLE POINT ENERGY -115.607573112483 Magnitude (Debye) : 1.63915 O 2.512116 1.391475 -2.672513 H 2.047779 2.249637 -2.642481 C 2.465878 0.634089 -1.476136 H 3.363585 0.018912 -1.429580 H 2.503245 1.345172 -0.637813 H 1.604281 0.023644 -1.383164 Methanol-30water-NPT-pos-1_09968 FINAL SINGLE POINT ENERGY -115.608055460104 Magnitude (Debye) : 1.62669 O 2.510046 1.392888 -2.673920 H 2.053560 2.236789 -2.642646 C 2.462333 0.637720 -1.484857 H 3.382044 0.013314 -1.442298 H 2.507643 1.341683 -0.636079 H 1.569691 0.040447 -1.366239 Methanol-30water-NPT-pos-1_09969 FINAL SINGLE POINT ENERGY -115.607190430203 Magnitude (Debye) : 1.61712 O 2.508382 1.393756 -2.675722 H 2.055864 2.228922 -2.640599 C 2.459408 0.641925 -1.492982 H 3.392730 0.008456 -1.455661 H 2.511165 1.334508 -0.633402 H 1.531802 0.054150 -1.351759 Methanol-30water-NPT-pos-1_09970 FINAL SINGLE POINT ENERGY -115.606085644087 Magnitude (Debye) : 1.61347 O 2.507239 1.393881 -2.677955 H 2.052620 2.230108 -2.636521 C 2.456845 0.646185 -1.500272 H 3.391325 0.005801 -1.469539 H 2.514202 1.324138 -0.630391 H 1.497829 0.067900 -1.341342 Methanol-30water-NPT-pos-1_09971 FINAL SINGLE POINT ENERGY -115.605591682723 Magnitude (Debye) : 1.61664 O 2.506570 1.393383 -2.680633 H 2.044299 2.239683 -2.630803 C 2.454293 0.650134 -1.506553 H 3.376336 0.005354 -1.483670 H 2.517076 1.311528 -0.627292 H 1.473212 0.083812 -1.336335 Methanol-30water-NPT-pos-1_09972 FINAL SINGLE POINT ENERGY -115.605610453442 Magnitude (Debye) : 1.62497 O 2.506184 1.392658 -2.683755 H 2.033636 2.252826 -2.624083 C 2.451382 0.653599 -1.511722 H 3.349101 0.005661 -1.497706 H 2.520071 1.297968 -0.624056 H 1.460761 0.102647 -1.337547 Methanol-30water-NPT-pos-1_09973 FINAL SINGLE POINT ENERGY -115.605813329870 Magnitude (Debye) : 1.63600 O 2.505854 1.392183 -2.687308 H 2.024026 2.263590 -2.617173 C 2.447748 0.656614 -1.515749 H 3.313587 0.003876 -1.511264 H 2.523459 1.284867 -0.620471 H 1.460504 0.123927 -1.345138 Methanol-30water-NPT-pos-1_09974 FINAL SINGLE POINT ENERGY -115.606172777902 Magnitude (Debye) : 1.64820 O 2.505417 1.392344 -2.691274 H 2.018090 2.267546 -2.610905 C 2.443105 0.659404 -1.518671 H 3.275670 -0.003855 -1.524014 H 2.527520 1.273499 -0.616358 H 1.469683 0.146075 -1.358576 Methanol-30water-NPT-pos-1_09975 FINAL SINGLE POINT ENERGY -115.606875289222 Magnitude (Debye) : 1.66067 O 2.504823 1.393346 -2.695630 H 2.016978 2.262966 -2.605971 C 2.437380 0.662313 -1.520588 H 3.241356 -0.021195 -1.535741 H 2.532528 1.264740 -0.611763 H 1.482826 0.166559 -1.376651 Methanol-30water-NPT-pos-1_09976 FINAL SINGLE POINT ENERGY -115.607964482704 Magnitude (Debye) : 1.67224 O 2.504142 1.395179 -2.700337 H 2.020167 2.251125 -2.602795 C 2.430871 0.665632 -1.521651 H 3.214156 -0.049557 -1.546332 H 2.538671 1.258888 -0.607062 H 1.492455 0.182266 -1.397644 Methanol-30water-NPT-pos-1_09977 FINAL SINGLE POINT ENERGY -115.609062148996 Magnitude (Debye) : 1.68152 O 2.503555 1.397619 -2.705338 H 2.025509 2.236130 -2.601448 C 2.424201 0.669396 -1.522047 H 3.193529 -0.086572 -1.555658 H 2.545941 1.255649 -0.602938 H 1.491303 0.190526 -1.419740 Methanol-30water-NPT-pos-1_09978 FINAL SINGLE POINT ENERGY -115.609656754355 Magnitude (Debye) : 1.68763 O 2.503312 1.400286 -2.710560 H 2.029723 2.223968 -2.601661 C 2.417945 0.673295 -1.521971 H 3.175949 -0.126723 -1.563485 H 2.554024 1.254294 -0.600209 H 1.475862 0.190732 -1.441521 Methanol-30water-NPT-pos-1_09979 FINAL SINGLE POINT ENERGY -115.609455007774 Magnitude (Debye) : 1.69085 O 2.503645 1.402795 -2.715905 H 2.029688 2.220172 -2.603033 C 2.412260 0.676752 -1.521620 H 3.157338 -0.163575 -1.569516 H 2.562291 1.253936 -0.599590 H 1.448487 0.185251 -1.462067 Methanol-30water-NPT-pos-1_09980 FINAL SINGLE POINT ENERGY -115.608486730955 Magnitude (Debye) : 1.69248 O 2.504637 1.404961 -2.721244 H 2.024268 2.226654 -2.605427 C 2.406877 0.679132 -1.521201 H 3.134790 -0.191764 -1.573499 H 2.569917 1.253797 -0.601458 H 1.415690 0.178445 -1.480643 Methanol-30water-NPT-pos-1_09981 FINAL SINGLE POINT ENERGY -115.607104660071 Magnitude (Debye) : 1.69408 O 2.506177 1.406897 -2.726417 H 2.015123 2.240378 -2.609179 C 2.401335 0.679958 -1.520937 H 3.107203 -0.208048 -1.575322 H 2.576062 1.253408 -0.605734 H 1.384602 0.174788 -1.496457 Methanol-30water-NPT-pos-1_09982 FINAL SINGLE POINT ENERGY -115.605957533931 Magnitude (Debye) : 1.69726 O 2.508036 1.408891 -2.731267 H 2.005610 2.255380 -2.614876 C 2.395172 0.679029 -1.521046 H 3.075347 -0.211756 -1.575065 H 2.580033 1.252677 -0.611898 H 1.360577 0.177605 -1.508718 Methanol-30water-NPT-pos-1_09983 FINAL SINGLE POINT ENERGY -115.605661401929 Magnitude (Debye) : 1.70421 O 2.509992 1.411226 -2.735678 H 1.998976 2.265928 -2.622951 C 2.387989 0.676468 -1.521719 H 3.041806 -0.205008 -1.573038 H 2.581382 1.251838 -0.619127 H 1.346387 0.188663 -1.516796 Methanol-30water-NPT-pos-1_09984 FINAL SINGLE POINT ENERGY -115.606246471782 Magnitude (Debye) : 1.71704 O 2.511912 1.414053 -2.739587 H 1.997190 2.268513 -2.633453 C 2.379479 0.672731 -1.523088 H 3.010781 -0.192677 -1.569775 H 2.579919 1.251320 -0.626526 H 1.342113 0.208164 -1.520351 Methanol-30water-NPT-pos-1_09985 FINAL SINGLE POINT ENERGY -115.607306525451 Magnitude (Debye) : 1.73591 O 2.513777 1.417348 -2.742984 H 2.000466 2.262576 -2.646004 C 2.369474 0.668547 -1.525222 H 2.987396 -0.181529 -1.565939 H 2.575704 1.251553 -0.633362 H 1.345142 0.234796 -1.519395 Methanol-30water-NPT-pos-1_09986 FINAL SINGLE POINT ENERGY -115.608418907731 Magnitude (Debye) : 1.75759 O 2.515687 1.420898 -2.745892 H 2.007177 2.250602 -2.659872 C 2.358083 0.664725 -1.528124 H 2.975928 -0.177775 -1.562120 H 2.569025 1.252813 -0.639235 H 1.350243 0.265842 -1.514292 Methanol-30water-NPT-pos-1_09987 FINAL SINGLE POINT ENERGY -115.609161477068 Magnitude (Debye) : 1.77652 O 2.517846 1.424332 -2.748354 H 2.014097 2.237645 -2.674109 C 2.345844 0.661856 -1.531766 H 2.977366 -0.183645 -1.558627 H 2.560377 1.255122 -0.644132 H 1.350259 0.297572 -1.505691 Methanol-30water-NPT-pos-1_09988 FINAL SINGLE POINT ENERGY -115.609457043693 Magnitude (Debye) : 1.78780 O 2.520483 1.427215 -2.750407 H 2.017362 2.229715 -2.687800 C 2.333618 0.660111 -1.536094 H 2.988343 -0.196051 -1.555483 H 2.550389 1.258256 -0.648356 H 1.338377 0.326282 -1.494407 Methanol-30water-NPT-pos-1_09989 FINAL SINGLE POINT ENERGY -115.609613544091 Magnitude (Debye) : 1.78972 O 2.523728 1.429243 -2.752057 H 2.014359 2.230686 -2.700334 C 2.322154 0.659304 -1.541020 H 3.002749 -0.208884 -1.552606 H 2.539688 1.261828 -0.652390 H 1.311875 0.349736 -1.481406 Methanol-30water-NPT-pos-1_09990 FINAL SINGLE POINT ENERGY -115.609191570684 Magnitude (Debye) : 1.78373 O 2.527498 1.430416 -2.753283 H 2.005436 2.239636 -2.711491 C 2.311691 0.659096 -1.546405 H 3.014340 -0.216350 -1.549975 H 2.528783 1.265402 -0.656744 H 1.274358 0.367809 -1.467949 Methanol-30water-NPT-pos-1_09991 FINAL SINGLE POINT ENERGY -115.607654550143 Magnitude (Debye) : 1.77280 O 2.531524 1.431009 -2.754057 H 1.993672 2.251462 -2.721266 C 2.301989 0.659201 -1.552063 H 3.018474 -0.214853 -1.547663 H 2.518010 1.268612 -0.661823 H 1.233789 0.381690 -1.455620 Methanol-30water-NPT-pos-1_09992 FINAL SINGLE POINT ENERGY -115.605818402438 Magnitude (Debye) : 1.76037 O 2.535492 1.431380 -2.754378 H 1.982976 2.260072 -2.729659 C 2.292608 0.659501 -1.557792 H 3.012777 -0.203513 -1.545812 H 2.507563 1.271267 -0.667815 H 1.198521 0.392704 -1.446095 Methanol-30water-NPT-pos-1_09993 FINAL SINGLE POINT ENERGY -115.604947373948 Magnitude (Debye) : 1.75019 O 2.539155 1.431810 -2.754280 H 1.976355 2.261088 -2.736637 C 2.283115 0.660090 -1.563419 H 2.997321 -0.184149 -1.544573 H 2.497538 1.273422 -0.674617 H 1.174645 0.401728 -1.440833 Methanol-30water-NPT-pos-1_09994 FINAL SINGLE POINT ENERGY -115.605387763532 Magnitude (Debye) : 1.74541 O 2.542394 1.432424 -2.753823 H 1.975093 2.252982 -2.742195 C 2.273141 0.661253 -1.568817 H 2.974612 -0.161116 -1.544037 H 2.487974 1.275380 -0.681834 H 1.165111 0.409117 -1.440878 Methanol-30water-NPT-pos-1_09995 FINAL SINGLE POINT ENERGY -115.606476509887 Magnitude (Debye) : 1.74720 O 2.545226 1.433181 -2.753085 H 1.978490 2.237289 -2.746429 C 2.262415 0.663433 -1.573916 H 2.949232 -0.140749 -1.544164 H 2.478869 1.277619 -0.688860 H 1.169587 0.414776 -1.446764 Methanol-30water-NPT-pos-1_09996 FINAL SINGLE POINT ENERGY -115.607459336834 Magnitude (Debye) : 1.75393 O 2.547806 1.433883 -2.752157 H 1.983917 2.218355 -2.749576 C 2.250871 0.667108 -1.578694 H 2.926541 -0.129716 -1.544756 H 2.470188 1.280628 -0.695031 H 1.184409 0.418196 -1.458471 Methanol-30water-NPT-pos-1_09997 FINAL SINGLE POINT ENERGY -115.608038459247 Magnitude (Debye) : 1.76189 O 2.550379 1.434231 -2.751129 H 1.987438 2.202262 -2.751999 C 2.238845 0.672579 -1.583162 H 2.910184 -0.132046 -1.545531 H 2.461837 1.284706 -0.699811 H 1.202651 0.418416 -1.475424 Methanol-30water-NPT-pos-1_09998 FINAL SINGLE POINT ENERGY -115.608400941321 Magnitude (Debye) : 1.76748 O 2.553167 1.433978 -2.750082 H 1.985504 2.194360 -2.754131 C 2.227154 0.679780 -1.587321 H 2.900014 -0.146671 -1.546257 H 2.453610 1.289807 -0.702930 H 1.215193 0.414094 -1.496637 Methanol-30water-NPT-pos-1_09999 FINAL SINGLE POINT ENERGY -115.608893699436 Magnitude (Debye) : 1.76816 O 2.556217 1.433104 -2.749079 H 1.977241 2.196173 -2.756373 C 2.216785 0.688292 -1.591130 H 2.892621 -0.168034 -1.546804 H 2.445112 1.295527 -0.704435 H 1.213997 0.404100 -1.521096 Methanol-30water-NPT-pos-1_10000 FINAL SINGLE POINT ENERGY -115.609237898576 Magnitude (Debye) : 1.76164 O 2.559349 1.431879 -2.748170 H 1.965266 2.204514 -2.759008 C 2.208310 0.697482 -1.594499 H 2.883743 -0.189090 -1.547079 H 2.435739 1.301239 -0.704609 H 1.196793 0.388719 -1.548130 Methylamine-30water-NPT-pos-1_00001 FINAL SINGLE POINT ENERGY -95.746585645908 Magnitude (Debye) : 1.34904 N -0.749279 -0.000037 -0.123039 H -1.146710 -0.809827 0.335572 H -1.146504 0.809838 0.335598 C 0.707323 -0.000042 0.017874 H 1.111444 0.879425 -0.479486 H 1.070296 -0.004470 1.049864 H 1.112490 -0.874449 -0.487522 Methylamine-30water-NPT-pos-1_00002 FINAL SINGLE POINT ENERGY -95.745292378120 Magnitude (Debye) : 1.38963 N -0.751970 -0.003698 -0.114532 H -1.169379 -0.797430 0.366176 H -1.157609 0.816487 0.345835 C 0.703727 0.007263 0.017705 H 1.100249 0.895236 -0.503767 H 1.049053 -0.015899 1.030621 H 1.128187 -0.889506 -0.489500 Methylamine-30water-NPT-pos-1_00003 FINAL SINGLE POINT ENERGY -95.742472752718 Magnitude (Debye) : 1.41920 N -0.754848 -0.007223 -0.105898 H -1.189005 -0.785969 0.396153 H -1.165462 0.822113 0.353534 C 0.699925 0.014454 0.016717 H 1.087502 0.908462 -0.524747 H 1.026460 -0.026747 1.017603 H 1.140416 -0.901197 -0.486727 Methylamine-30water-NPT-pos-1_00004 FINAL SINGLE POINT ENERGY -95.740440346207 Magnitude (Debye) : 1.43090 N -0.758246 -0.010504 -0.097030 H -1.203596 -0.774803 0.424392 H -1.168489 0.824923 0.356969 C 0.695996 0.021293 0.014269 H 1.072567 0.916439 -0.540144 H 1.005757 -0.035782 1.016519 H 1.146972 -0.905420 -0.478188 Methylamine-30water-NPT-pos-1_00005 FINAL SINGLE POINT ENERGY -95.740278586170 Magnitude (Debye) : 1.42342 N -0.762407 -0.013516 -0.087920 H -1.211776 -0.763804 0.450147 H -1.166311 0.824819 0.355524 C 0.692021 0.027583 0.010280 H 1.055617 0.918296 -0.548777 H 0.988509 -0.041794 1.028571 H 1.146899 -0.900418 -0.464223 Methylamine-30water-NPT-pos-1_00006 FINAL SINGLE POINT ENERGY -95.740927639693 Magnitude (Debye) : 1.40049 N -0.767416 -0.016306 -0.078662 H -1.213020 -0.753546 0.473298 H -1.159751 0.823400 0.349673 C 0.688045 0.033151 0.005294 H 1.037559 0.915092 -0.550727 H 0.974461 -0.043457 1.049554 H 1.140540 -0.886868 -0.446331 Methylamine-30water-NPT-pos-1_00007 FINAL SINGLE POINT ENERGY -95.740769518188 Magnitude (Debye) : 1.37077 N -0.773178 -0.018966 -0.069439 H -1.207664 -0.745203 0.494433 H -1.150574 0.823530 0.340740 C 0.683981 0.037884 0.000259 H 1.019849 0.909650 -0.547308 H 0.962454 -0.039509 1.072353 H 1.129521 -0.867897 -0.426959 Methylamine-30water-NPT-pos-1_00008 FINAL SINGLE POINT ENERGY -95.739492487696 Magnitude (Debye) : 1.34613 N -0.779453 -0.021595 -0.060482 H -1.196726 -0.740177 0.514728 H -1.140942 0.828315 0.330387 C 0.679551 0.041790 -0.003792 H 1.004178 0.905956 -0.540761 H 0.951388 -0.029083 1.090175 H 1.116594 -0.848814 -0.409206 Methylamine-30water-NPT-pos-1_00009 FINAL SINGLE POINT ENERGY -95.738394720482 Magnitude (Debye) : 1.33759 N -0.785965 -0.024228 -0.051997 H -1.181564 -0.739511 0.535589 H -1.132677 0.839573 0.319920 C 0.674375 0.045022 -0.006000 H 0.992006 0.907887 -0.533552 H 0.940676 -0.011924 1.098398 H 1.105042 -0.835906 -0.396216 Methylamine-30water-NPT-pos-1_00010 FINAL SINGLE POINT ENERGY -95.738822336950 Magnitude (Debye) : 1.35079 N -0.792513 -0.026794 -0.044096 H -1.163470 -0.743245 0.558100 H -1.126713 0.856525 0.309794 C 0.668158 0.047819 -0.005892 H 0.984016 0.917476 -0.527414 H 0.930347 0.011585 1.095156 H 1.097464 -0.833886 -0.390136 Methylamine-30water-NPT-pos-1_00011 FINAL SINGLE POINT ENERGY -95.740240656084 Magnitude (Debye) : 1.38365 N -0.799033 -0.029145 -0.036770 H -1.143408 -0.750048 0.582543 H -1.123128 0.875820 0.299730 C 0.660868 0.050373 -0.003535 H 0.979804 0.933710 -0.522733 H 0.921029 0.040506 1.081459 H 1.094448 -0.843117 -0.391067 Methylamine-30water-NPT-pos-1_00012 FINAL SINGLE POINT ENERGY -95.740764260611 Magnitude (Debye) : 1.42718 N -0.805562 -0.031145 -0.029918 H -1.122057 -0.757428 0.608279 H -1.121654 0.892978 0.289286 C 0.652748 0.052747 0.000488 H 0.978044 0.952920 -0.518804 H 0.913887 0.073520 1.061162 H 1.094377 -0.859246 -0.397003 Methylamine-30water-NPT-pos-1_00013 FINAL SINGLE POINT ENERGY -95.739578504063 Magnitude (Debye) : 1.46927 N -0.812179 -0.032748 -0.023406 H -1.100089 -0.762480 0.634095 H -1.122198 0.904178 0.278362 C 0.644174 0.054923 0.005263 H 0.977033 0.970450 -0.514675 H 0.910482 0.109175 1.040521 H 1.094575 -0.875668 -0.404850 Methylamine-30water-NPT-pos-1_00014 FINAL SINGLE POINT ENERGY -95.737911023443 Magnitude (Debye) : 1.49934 N -0.818932 -0.034012 -0.017115 H -1.078418 -0.762750 0.658753 H -1.125088 0.907448 0.267380 C 0.635500 0.056878 0.009837 H 0.975205 0.982315 -0.509881 H 0.912379 0.146126 1.026549 H 1.092611 -0.886379 -0.411570 Methylamine-30water-NPT-pos-1_00015 FINAL SINGLE POINT ENERGY -95.737484390398 Magnitude (Debye) : 1.51142 N -0.825793 -0.035088 -0.010973 H -1.058275 -0.756873 0.681482 H -1.131083 0.903098 0.257196 C 0.626996 0.058626 0.013558 H 0.971442 0.986148 -0.504725 H 0.920343 0.183137 1.023906 H 1.086994 -0.887526 -0.414843 Methylamine-30water-NPT-pos-1_00016 FINAL SINGLE POINT ENERGY -95.738486881026 Magnitude (Debye) : 1.50482 N -0.832636 -0.036185 -0.004964 H -1.041103 -0.744848 0.702255 H -1.141237 0.893551 0.248883 C 0.618858 0.060264 0.016319 H 0.965177 0.981488 -0.500234 H 0.933526 0.218725 1.032223 H 1.077353 -0.877884 -0.413330 Methylamine-30water-NPT-pos-1_00017 FINAL SINGLE POINT ENERGY -95.739701270500 Magnitude (Debye) : 1.48450 N -0.839249 -0.037519 0.000871 H -1.028363 -0.727977 0.721854 H -1.156622 0.882554 0.243448 C 0.611189 0.061995 0.018526 H 0.956412 0.969734 -0.497981 H 0.949457 0.250945 1.046550 H 1.064436 -0.858918 -0.406787 Methylamine-30water-NPT-pos-1_00018 FINAL SINGLE POINT ENERGY -95.740157808044 Magnitude (Debye) : 1.46051 N -0.845413 -0.039229 0.006472 H -1.021302 -0.708475 0.741682 H -1.177899 0.873706 0.241457 C 0.603969 0.064116 0.020841 H 0.945662 0.953854 -0.499890 H 0.964930 0.277732 1.060369 H 1.050077 -0.834707 -0.396146 Methylamine-30water-NPT-pos-1_00019 FINAL SINGLE POINT ENERGY -95.740019060907 Magnitude (Debye) : 1.44446 N -0.850999 -0.041307 0.011808 H -1.020737 -0.688747 0.763230 H -1.204798 0.868763 0.242710 C 0.597041 0.066990 0.023940 H 0.933794 0.937749 -0.507933 H 0.977036 0.297489 1.068306 H 1.037019 -0.811483 -0.383427 Methylamine-30water-NPT-pos-1_00020 FINAL SINGLE POINT ENERGY -95.740336761892 Magnitude (Debye) : 1.44441 N -0.856046 -0.043604 0.016943 H -1.026869 -0.670547 0.787273 H -1.235839 0.866852 0.246168 C 0.590191 0.070978 0.028320 H 0.921665 0.925059 -0.523603 H 0.983795 0.309512 1.067369 H 1.028235 -0.796091 -0.371121 Methylamine-30water-NPT-pos-1_00021 FINAL SINGLE POINT ENERGY -95.741824566429 Magnitude (Debye) : 1.46152 N -0.860760 -0.045922 0.022062 H -1.039199 -0.654438 0.813215 H -1.268589 0.865258 0.250244 C 0.583287 0.076313 0.034122 H 0.909672 0.917712 -0.547189 H 0.984446 0.314147 1.057255 H 1.025577 -0.793113 -0.360951 Methylamine-30water-NPT-pos-1_00022 FINAL SINGLE POINT ENERGY -95.743533479931 Magnitude (Debye) : 1.48989 N -0.865461 -0.048123 0.027438 H -1.056589 -0.639938 0.839104 H -1.300340 0.861077 0.253263 C 0.576388 0.082944 0.040990 H 0.897507 0.915112 -0.577252 H 0.979574 0.312804 1.040413 H 1.028518 -0.802298 -0.352779 Methylamine-30water-NPT-pos-1_00023 FINAL SINGLE POINT ENERGY -95.743752535647 Magnitude (Debye) : 1.51876 N -0.870485 -0.050174 0.033357 H -1.077461 -0.626184 0.862358 H -1.328811 0.852571 0.253824 C 0.569683 0.090530 0.048106 H 0.884352 0.914635 -0.610773 H 0.971128 0.307848 1.021934 H 1.034329 -0.818896 -0.344820 Methylamine-30water-NPT-pos-1_00024 FINAL SINGLE POINT ENERGY -95.742299461690 Magnitude (Debye) : 1.53651 N -0.876096 -0.052136 0.040040 H -1.100067 -0.612603 0.880725 H -1.352603 0.839777 0.250976 C 0.563317 0.098584 0.054417 H 0.869342 0.913007 -0.643928 H 0.962102 0.302246 1.008727 H 1.039516 -0.836471 -0.334878 Methylamine-30water-NPT-pos-1_00025 FINAL SINGLE POINT ENERGY -95.740848634665 Magnitude (Debye) : 1.53451 N -0.882409 -0.054135 0.047585 H -1.122749 -0.599309 0.893007 H -1.371401 0.824516 0.244256 C 0.557300 0.106627 0.058991 H 0.851951 0.907587 -0.673042 H 0.955470 0.298841 1.007117 H 1.041149 -0.849498 -0.321356 Methylamine-30water-NPT-pos-1_00026 FINAL SINGLE POINT ENERGY -95.740842519870 Magnitude (Debye) : 1.50890 N -0.889364 -0.056324 0.055952 H -1.144164 -0.587180 0.899405 H -1.385928 0.809989 0.233634 C 0.551571 0.114296 0.061387 H 0.832173 0.897088 -0.695337 H 0.952553 0.299484 1.019268 H 1.037458 -0.854514 -0.303594 Methylamine-30water-NPT-pos-1_00027 FINAL SINGLE POINT ENERGY -95.741852416355 Magnitude (Debye) : 1.46110 N -0.896759 -0.058827 0.064971 H -1.163468 -0.577685 0.901529 H -1.397584 0.799879 0.219377 C 0.546073 0.121365 0.061841 H 0.810555 0.881860 -0.709459 H 0.952170 0.304703 1.041446 H 1.027930 -0.850338 -0.281819 Methylamine-30water-NPT-pos-1_00028 FINAL SINGLE POINT ENERGY -95.742636964432 Magnitude (Debye) : 1.39847 N -0.904358 -0.061676 0.074387 H -1.180390 -0.572503 0.902033 H -1.407743 0.796969 0.201862 C 0.540739 0.127710 0.061104 H 0.788159 0.863907 -0.715805 H 0.951545 0.314175 1.066188 H 1.013281 -0.838039 -0.257025 Methylamine-30water-NPT-pos-1_00029 FINAL SINGLE POINT ENERGY -95.742491005521 Magnitude (Debye) : 1.33330 N -0.912000 -0.064760 0.083926 H -1.195110 -0.572917 0.903806 H -1.416951 0.801736 0.181487 C 0.535419 0.133281 0.060134 H 0.766435 0.846655 -0.716599 H 0.947896 0.327388 1.085978 H 0.995399 -0.820881 -0.230842 Methylamine-30water-NPT-pos-1_00030 FINAL SINGLE POINT ENERGY -95.741581936635 Magnitude (Debye) : 1.27889 N -0.919672 -0.067844 0.093374 H -1.207936 -0.579155 0.908854 H -1.424643 0.811903 0.158802 C 0.529850 0.138113 0.059855 H 0.746954 0.834251 -0.715404 H 0.939422 0.343992 1.095563 H 0.977169 -0.804017 -0.205332 Methylamine-30water-NPT-pos-1_00031 FINAL SINGLE POINT ENERGY -95.740866070623 Magnitude (Debye) : 1.24452 N -0.927491 -0.070673 0.102619 H -1.218948 -0.589993 0.917478 H -1.429671 0.823412 0.134714 C 0.523721 0.142347 0.060956 H 0.730979 0.830223 -0.715830 H 0.925575 0.363894 1.092697 H 0.961902 -0.793333 -0.182580 Methylamine-30water-NPT-pos-1_00032 FINAL SINGLE POINT ENERGY -95.741142458639 Magnitude (Debye) : 1.23211 N -0.935624 -0.073076 0.111644 H -1.227895 -0.602962 0.928328 H -1.431164 0.832102 0.110524 C 0.516785 0.146160 0.063688 H 0.719013 0.835836 -0.719767 H 0.907041 0.387266 1.078179 H 0.952200 -0.793077 -0.164064 Methylamine-30water-NPT-pos-1_00033 FINAL SINGLE POINT ENERGY -95.741827581962 Magnitude (Debye) : 1.23606 N -0.944187 -0.075017 0.120474 H -1.234391 -0.615080 0.939273 H -1.429128 0.835087 0.087728 C 0.508938 0.149632 0.067749 H 0.710625 0.849297 -0.726418 H 0.885631 0.414561 1.055712 H 0.948810 -0.803403 -0.150126 Methylamine-30water-NPT-pos-1_00034 FINAL SINGLE POINT ENERGY -95.741625788124 Magnitude (Debye) : 1.24612 N -0.953157 -0.076584 0.129119 H -1.238218 -0.623716 0.948452 H -1.424639 0.831506 0.067712 C 0.500201 0.152646 0.072373 H 0.704685 0.866537 -0.733020 H 0.864038 0.446526 1.031387 H 0.950456 -0.820085 -0.139982 Methylamine-30water-NPT-pos-1_00035 FINAL SINGLE POINT ENERGY -95.740449954394 Magnitude (Debye) : 1.25203 N -0.962343 -0.077956 0.137534 H -1.239535 -0.627224 0.955034 H -1.419744 0.822688 0.051484 C 0.490641 0.154944 0.076640 H 0.699791 0.882892 -0.736500 H 0.845181 0.484004 1.012092 H 0.954757 -0.836717 -0.132214 Methylamine-30water-NPT-pos-1_00036 FINAL SINGLE POINT ENERGY -95.739491593997 Magnitude (Debye) : 1.24720 N -0.971415 -0.079357 0.145611 H -1.238967 -0.625255 0.959578 H -1.417122 0.811774 0.039512 C 0.480351 0.156295 0.079868 H 0.694630 0.894497 -0.734793 H 0.831029 0.527176 1.002511 H 0.959328 -0.847309 -0.125290 Methylamine-30water-NPT-pos-1_00037 FINAL SINGLE POINT ENERGY -95.739462188302 Magnitude (Debye) : 1.23008 N -0.980002 -0.080985 0.153180 H -1.237573 -0.618737 0.964035 H -1.419455 0.802606 0.031772 C 0.469506 0.156656 0.081915 H 0.688200 0.899014 -0.727423 H 0.821573 0.574496 1.002480 H 0.962418 -0.847811 -0.117893 Methylamine-30water-NPT-pos-1_00038 FINAL SINGLE POINT ENERGY -95.740026584294 Magnitude (Debye) : 1.20462 N -0.987823 -0.082918 0.160033 H -1.236641 -0.609435 0.971250 H -1.428523 0.797942 0.028041 C 0.458345 0.156235 0.083159 H 0.679930 0.895871 -0.715587 H 0.814981 0.622451 1.007463 H 0.963171 -0.836669 -0.109076 Methylamine-30water-NPT-pos-1_00039 FINAL SINGLE POINT ENERGY -95.740598132124 Magnitude (Debye) : 1.17992 N -0.994797 -0.085076 0.165985 H -1.237298 -0.599074 0.983858 H -1.444453 0.797936 0.028277 C 0.447086 0.155426 0.084244 H 0.669715 0.886243 -0.702008 H 0.808762 0.666639 1.011590 H 0.961752 -0.814989 -0.098344 Methylamine-30water-NPT-pos-1_00040 FINAL SINGLE POINT ENERGY -95.740740153625 Magnitude (Debye) : 1.16765 N -1.001076 -0.087289 0.170960 H -1.240064 -0.588375 1.002880 H -1.465700 0.800127 0.032741 C 0.435837 0.154711 0.085841 H 0.657870 0.872770 -0.690568 H 0.800819 0.703186 1.010311 H 0.959452 -0.786525 -0.085679 Methylamine-30water-NPT-pos-1_00041 FINAL SINGLE POINT ENERGY -95.740513688943 Magnitude (Debye) : 1.17763 N -1.006998 -0.089426 0.175067 H -1.244639 -0.576677 1.026968 H -1.489759 0.800937 0.041747 C 0.424563 0.154611 0.088496 H 0.644941 0.858812 -0.685531 H 0.789910 0.729626 1.001440 H 0.958622 -0.757224 -0.071479 Methylamine-30water-NPT-pos-1_00042 FINAL SINGLE POINT ENERGY -95.740695529200 Magnitude (Debye) : 1.21378 N -1.012963 -0.091471 0.178572 H -1.250080 -0.562513 1.052952 H -1.514067 0.797396 0.055294 C 0.413144 0.155627 0.092497 H 0.631363 0.847155 -0.690230 H 0.775733 0.745262 0.985212 H 0.962039 -0.733733 -0.056342 Methylamine-30water-NPT-pos-1_00043 FINAL SINGLE POINT ENERGY -95.741845822617 Magnitude (Debye) : 1.27218 N -1.019318 -0.093522 0.181812 H -1.255217 -0.544619 1.077244 H -1.536656 0.788194 0.072823 C 0.401495 0.158101 0.097741 H 0.617118 0.838664 -0.705654 H 0.758901 0.751293 0.964077 H 0.971431 -0.720716 -0.040704 Methylamine-30water-NPT-pos-1_00044 FINAL SINGLE POINT ENERGY -95.743065330621 Magnitude (Debye) : 1.34238 N -1.026257 -0.095748 0.185092 H -1.259007 -0.522671 1.097145 H -1.556493 0.774016 0.093193 C 0.389679 0.162042 0.103675 H 0.601690 0.831904 -0.729878 H 0.740902 0.750815 0.942418 H 0.985928 -0.718511 -0.024561 Methylamine-30water-NPT-pos-1_00045 FINAL SINGLE POINT ENERGY -95.742979698645 Magnitude (Debye) : 1.41109 N -1.033804 -0.098348 0.188627 H -1.260768 -0.497553 1.111612 H -1.573579 0.757345 0.114786 C 0.377900 0.167077 0.109418 H 0.584376 0.824074 -0.758813 H 0.723922 0.748482 0.925925 H 1.001995 -0.723373 -0.007583 Methylamine-30water-NPT-pos-1_00046 FINAL SINGLE POINT ENERGY -95.741825692986 Magnitude (Debye) : 1.46656 N -1.041856 -0.101510 0.192509 H -1.260302 -0.471234 1.121527 H -1.588771 0.741770 0.135740 C 0.366401 0.172643 0.114042 H 0.564705 0.812436 -0.787677 H 0.710220 0.749296 0.919964 H 1.014990 -0.729932 0.010548 Methylamine-30water-NPT-pos-1_00047 FINAL SINGLE POINT ENERGY -95.741065868510 Magnitude (Debye) : 1.50140 N -1.050263 -0.105346 0.196724 H -1.257887 -0.446353 1.129443 H -1.603195 0.730769 0.154248 C 0.355416 0.178269 0.116921 H 0.542688 0.795324 -0.812278 H 0.700957 0.756498 0.926878 H 1.020867 -0.733506 0.029932 Methylamine-30water-NPT-pos-1_00048 FINAL SINGLE POINT ENERGY -95.741338337119 Magnitude (Debye) : 1.51370 N -1.058930 -0.109836 0.201196 H -1.254121 -0.425562 1.138686 H -1.617413 0.726291 0.168831 C 0.345175 0.183768 0.117962 H 0.518867 0.772531 -0.829836 H 0.695325 0.770004 0.944127 H 1.017101 -0.731197 0.050439 Methylamine-30water-NPT-pos-1_00049 FINAL SINGLE POINT ENERGY -95.742099846931 Magnitude (Debye) : 1.50766 N -1.067882 -0.114828 0.205883 H -1.249637 -0.410769 1.151856 H -1.630890 0.727917 0.178528 C 0.335856 0.189202 0.117551 H 0.494242 0.745303 -0.839451 H 0.690954 0.787051 0.965394 H 1.002984 -0.722177 0.071779 Methylamine-30water-NPT-pos-1_00050 FINAL SINGLE POINT ENERGY -95.742531110657 Magnitude (Debye) : 1.49328 N -1.077251 -0.120087 0.210861 H -1.244868 -0.402626 1.169405 H -1.642231 0.733200 0.182975 C 0.327487 0.194739 0.116332 H 0.470127 0.716128 -0.842339 H 0.685164 0.804195 0.983545 H 0.979670 -0.707719 0.093580 Methylamine-30water-NPT-pos-1_00051 FINAL SINGLE POINT ENERGY -95.742206285809 Magnitude (Debye) : 1.48296 N -1.087191 -0.125386 0.216334 H -1.240028 -0.400527 1.189338 H -1.649967 0.738861 0.182383 C 0.319883 0.200541 0.115000 H 0.447957 0.688330 -0.841731 H 0.675924 0.818854 0.992961 H 0.950078 -0.691118 0.115476 Methylamine-30water-NPT-pos-1_00052 FINAL SINGLE POINT ENERGY -95.741470803453 Magnitude (Debye) : 1.48607 N -1.097784 -0.130551 0.222553 H -1.235285 -0.403076 1.208248 H -1.653295 0.742023 0.177440 C 0.312662 0.206732 0.114163 H 0.429037 0.665360 -0.842102 H 0.662215 0.829902 0.990501 H 0.918457 -0.677218 0.137201 Methylamine-30water-NPT-pos-1_00053 FINAL SINGLE POINT ENERGY -95.741274834423 Magnitude (Debye) : 1.50442 N -1.108960 -0.135482 0.229703 H -1.230928 -0.408640 1.222838 H -1.652470 0.741026 0.169150 C 0.305346 0.213359 0.114181 H 0.414270 0.649763 -0.847482 H 0.644078 0.837793 0.975746 H 0.889303 -0.671033 0.158621 Methylamine-30water-NPT-pos-1_00054 FINAL SINGLE POINT ENERGY -95.741880652489 Magnitude (Debye) : 1.53152 N -1.120494 -0.140153 0.237822 H -1.227436 -0.415784 1.231130 H -1.648870 0.735780 0.158633 C 0.297517 0.220283 0.115004 H 0.403963 0.642222 -0.859430 H 0.622598 0.844594 0.951029 H 0.865731 -0.675432 0.179604 Methylamine-30water-NPT-pos-1_00055 FINAL SINGLE POINT ENERGY -95.742134730380 Magnitude (Debye) : 1.55615 N -1.132059 -0.144604 0.246782 H -1.225469 -0.423526 1.233113 H -1.644823 0.727687 0.146947 C 0.288933 0.227063 0.116143 H 0.397818 0.641368 -0.876176 H 0.599836 0.853923 0.921256 H 0.848330 -0.689239 0.199794 Methylamine-30water-NPT-pos-1_00056 FINAL SINGLE POINT ENERGY -95.741142512590 Magnitude (Debye) : 1.56765 N -1.143305 -0.148897 0.256303 H -1.225801 -0.431473 1.230867 H -1.643127 0.719060 0.134963 C 0.279526 0.232990 0.116838 H 0.395082 0.644530 -0.893686 H 0.578446 0.870331 0.892875 H 0.835553 -0.707586 0.218540 Methylamine-30water-NPT-pos-1_00057 FINAL SINGLE POINT ENERGY -95.739845559607 Magnitude (Debye) : 1.55967 N -1.153945 -0.153060 0.265996 H -1.229201 -0.439768 1.228093 H -1.646298 0.712025 0.123394 C 0.269349 0.237348 0.116421 H 0.394749 0.648805 -0.907647 H 0.560695 0.897489 0.871293 H 0.825139 -0.724184 0.235108 Methylamine-30water-NPT-pos-1_00058 FINAL SINGLE POINT ENERGY -95.739485063173 Magnitude (Debye) : 1.53081 N -1.163819 -0.157027 0.275439 H -1.236274 -0.448791 1.228893 H -1.655820 0.707335 0.112974 C 0.258561 0.239768 0.114660 H 0.395734 0.651812 -0.914966 H 0.547249 0.935586 0.857802 H 0.815294 -0.733563 0.248952 Methylamine-30water-NPT-pos-1_00059 FINAL SINGLE POINT ENERGY -95.739918793549 Magnitude (Debye) : 1.48413 N -1.172922 -0.160645 0.284307 H -1.247298 -0.458606 1.235926 H -1.671791 0.703882 0.104625 C 0.247395 0.240377 0.111851 H 0.397009 0.652011 -0.914462 H 0.536909 0.980397 0.849040 H 0.805182 -0.732300 0.259886 Methylamine-30water-NPT-pos-1_00060 FINAL SINGLE POINT ENERGY -95.740380181280 Magnitude (Debye) : 1.42745 N -1.181370 -0.163757 0.292476 H -1.262093 -0.468495 1.248950 H -1.693170 0.699275 0.099423 C 0.236053 0.239668 0.108588 H 0.397685 0.648778 -0.907023 H 0.527560 1.025234 0.839681 H 0.795011 -0.719456 0.268137 Methylamine-30water-NPT-pos-1_00061 FINAL SINGLE POINT ENERGY -95.740501377841 Magnitude (Debye) : 1.37264 N -1.189331 -0.166275 0.300023 H -1.279983 -0.476994 1.264950 H -1.718346 0.691011 0.098329 C 0.224616 0.238271 0.105507 H 0.397072 0.642340 -0.895468 H 0.517265 1.063713 0.825326 H 0.785995 -0.696631 0.274385 Methylamine-30water-NPT-pos-1_00062 FINAL SINGLE POINT ENERGY -95.740460059735 Magnitude (Debye) : 1.33202 N -1.196947 -0.168214 0.307131 H -1.299874 -0.482450 1.279746 H -1.745691 0.677488 0.101868 C 0.212996 0.236810 0.103138 H 0.394692 0.633594 -0.884060 H 0.504761 1.091390 0.803743 H 0.780250 -0.667741 0.279762 Methylamine-30water-NPT-pos-1_00063 FINAL SINGLE POINT ENERGY -95.740824543025 Magnitude (Debye) : 1.31356 N -1.204292 -0.169676 0.313974 H -1.320442 -0.483679 1.289843 H -1.773958 0.658526 0.109908 C 0.200978 0.235831 0.101821 H 0.390207 0.623671 -0.877504 H 0.489538 1.106343 0.774964 H 0.780449 -0.638221 0.285737 Methylamine-30water-NPT-pos-1_00064 FINAL SINGLE POINT ENERGY -95.742018066030 Magnitude (Debye) : 1.31752 N -1.211385 -0.170832 0.320649 H -1.340370 -0.480406 1.293643 H -1.802514 0.635432 0.121597 C 0.188325 0.235701 0.101634 H 0.383248 0.613291 -0.879423 H 0.471816 1.109379 0.741037 H 0.788900 -0.613270 0.293726 Methylamine-30water-NPT-pos-1_00065 FINAL SINGLE POINT ENERGY -95.743447688865 Magnitude (Debye) : 1.33627 N -1.218218 -0.171884 0.327156 H -1.358563 -0.473405 1.291950 H -1.831341 0.610633 0.135470 C 0.174935 0.236466 0.102340 H 0.373228 0.602191 -0.890924 H 0.452549 1.104120 0.705722 H 0.806050 -0.595517 0.304476 Methylamine-30water-NPT-pos-1_00066 FINAL SINGLE POINT ENERGY -95.743727731970 Magnitude (Debye) : 1.35760 N -1.224798 -0.173023 0.333388 H -1.374294 -0.464376 1.287844 H -1.860714 0.586931 0.149723 C 0.160930 0.237764 0.103431 H 0.359350 0.589120 -0.910175 H 0.433359 1.096773 0.673953 H 0.829500 -0.583889 0.317658 Methylamine-30water-NPT-pos-1_00067 FINAL SINGLE POINT ENERGY -95.742650342972 Magnitude (Debye) : 1.36956 N -1.231182 -0.174377 0.339173 H -1.387220 -0.455507 1.285788 H -1.890598 0.566527 0.162603 C 0.146618 0.238979 0.104276 H 0.340843 0.572441 -0.933281 H 0.416174 1.094761 0.650654 H 0.854594 -0.574788 0.332073 Methylamine-30water-NPT-pos-1_00068 FINAL SINGLE POINT ENERGY -95.741683781131 Magnitude (Debye) : 1.36451 N -1.237521 -0.176004 0.344374 H -1.397203 -0.448730 1.289828 H -1.920095 0.550295 0.172781 C 0.132386 0.239595 0.104356 H 0.317273 0.550901 -0.955738 H 0.402326 1.103645 0.638698 H 0.876130 -0.564301 0.346274 Methylamine-30water-NPT-pos-1_00069 FINAL SINGLE POINT ENERGY -95.741694489293 Magnitude (Debye) : 1.34040 N -1.244057 -0.177930 0.349013 H -1.404018 -0.444961 1.301484 H -1.947377 0.537735 0.179547 C 0.118631 0.239529 0.103472 H 0.288734 0.524111 -0.973675 H 0.391617 1.123917 0.637173 H 0.889836 -0.549698 0.359091 Methylamine-30water-NPT-pos-1_00070 FINAL SINGLE POINT ENERGY -95.742075843849 Magnitude (Debye) : 1.30090 N -1.251055 -0.180190 0.353325 H -1.407206 -0.443834 1.318851 H -1.970197 0.527569 0.182780 C 0.105682 0.239147 0.101755 H 0.255883 0.492652 -0.984666 H 0.382325 1.150950 0.641786 H 0.893117 -0.529934 0.369884 Methylamine-30water-NPT-pos-1_00071 FINAL SINGLE POINT ENERGY -95.742241434558 Magnitude (Debye) : 1.25542 N -1.258700 -0.182852 0.357676 H -1.406276 -0.444105 1.337705 H -1.986658 0.518512 0.182767 C 0.093697 0.239006 0.099528 H 0.219874 0.457929 -0.988182 H 0.372175 1.178074 0.647038 H 0.885329 -0.505656 0.378616 Methylamine-30water-NPT-pos-1_00072 FINAL SINGLE POINT ENERGY -95.742217438026 Magnitude (Debye) : 1.21723 N -1.267021 -0.186000 0.362422 H -1.401076 -0.444337 1.353604 H -1.995863 0.509856 0.179988 C 0.082602 0.239623 0.097149 H 0.182219 0.421887 -0.985748 H 0.359250 1.199569 0.648147 H 0.867880 -0.479104 0.385884 Methylamine-30water-NPT-pos-1_00073 FINAL SINGLE POINT ENERGY -95.742162575870 Magnitude (Debye) : 1.19902 N -1.275895 -0.189724 0.367810 H -1.392053 -0.443445 1.363589 H -1.998272 0.501746 0.174937 C 0.072091 0.241391 0.094937 H 0.144603 0.386652 -0.980676 H 0.342372 1.212029 0.641922 H 0.844188 -0.453923 0.392931 Methylamine-30water-NPT-pos-1_00074 FINAL SINGLE POINT ENERGY -95.742206617372 Magnitude (Debye) : 1.20758 N -1.285104 -0.194110 0.373932 H -1.380292 -0.440951 1.367066 H -1.995657 0.495126 0.168041 C 0.061706 0.244558 0.093098 H 0.108675 0.354128 -0.977159 H 0.321171 1.214693 0.626968 H 0.819105 -0.434558 0.401466 Methylamine-30water-NPT-pos-1_00075 FINAL SINGLE POINT ENERGY -95.742478381793 Magnitude (Debye) : 1.24035 N -1.294413 -0.199213 0.380713 H -1.367365 -0.437019 1.365999 H -1.990590 0.491334 0.159682 C 0.050983 0.249151 0.091655 H 0.075873 0.325626 -0.978720 H 0.296079 1.209474 0.603694 H 0.797380 -0.424894 0.413091 Methylamine-30water-NPT-pos-1_00076 FINAL SINGLE POINT ENERGY -95.742591518958 Magnitude (Debye) : 1.28635 N -1.303640 -0.205020 0.387921 H -1.355044 -0.432298 1.364451 H -1.985572 0.491368 0.150374 C 0.039633 0.254830 0.090406 H 0.047367 0.301710 -0.986650 H 0.268312 1.200936 0.574259 H 0.781503 -0.426354 0.428375 Methylamine-30water-NPT-pos-1_00077 FINAL SINGLE POINT ENERGY -95.741805238508 Magnitude (Debye) : 1.33166 N -1.312716 -0.211424 0.395228 H -1.344968 -0.427519 1.367216 H -1.982177 0.495128 0.140997 C 0.027617 0.260817 0.088968 H 0.024083 0.282338 -0.999503 H 0.239761 1.195900 0.542255 H 0.770573 -0.436845 0.446266 Methylamine-30water-NPT-pos-1_00078 FINAL SINGLE POINT ENERGY -95.740425923575 Magnitude (Debye) : 1.36574 N -1.321688 -0.218241 0.402354 H -1.338377 -0.422954 1.377591 H -1.980760 0.501173 0.132912 C 0.015086 0.266075 0.086912 H 0.006673 0.267148 -1.014003 H 0.212511 1.201701 0.511659 H 0.761335 -0.451603 0.464480 Methylamine-30water-NPT-pos-1_00079 FINAL SINGLE POINT ENERGY -95.739612084241 Magnitude (Debye) : 1.38418 N -1.330650 -0.225260 0.409197 H -1.336020 -0.418057 1.395452 H -1.980856 0.507183 0.127769 C 0.002263 0.269743 0.083969 H -0.004578 0.255689 -1.026569 H 0.187959 1.222536 0.484971 H 0.750239 -0.465128 0.480484 Methylamine-30water-NPT-pos-1_00080 FINAL SINGLE POINT ENERGY -95.739554471912 Magnitude (Debye) : 1.38775 N -1.339649 -0.232290 0.415852 H -1.338183 -0.411664 1.417262 H -1.981875 0.510807 0.127094 C -0.010611 0.271534 0.080160 H -0.009824 0.247494 -1.034526 H 0.166169 1.256220 0.461929 H 0.734872 -0.472780 0.492312 Methylamine-30water-NPT-pos-1_00081 FINAL SINGLE POINT ENERGY -95.739672000873 Magnitude (Debye) : 1.38141 N -1.348641 -0.239177 0.422509 H -1.344757 -0.402600 1.438018 H -1.983666 0.510420 0.131855 C -0.023347 0.271733 0.075747 H -0.009654 0.242056 -1.036713 H 0.146175 1.295102 0.440312 H 0.714507 -0.471625 0.498958 Methylamine-30water-NPT-pos-1_00082 FINAL SINGLE POINT ENERGY -95.739869876125 Magnitude (Debye) : 1.37399 N -1.357517 -0.245813 0.429332 H -1.355270 -0.390219 1.453470 H -1.986800 0.505530 0.142206 C -0.035866 0.270918 0.071064 H -0.005004 0.238787 -1.033634 H 0.126784 1.330153 0.417803 H 0.690183 -0.460784 0.500541 Methylamine-30water-NPT-pos-1_00083 FINAL SINGLE POINT ENERGY -95.740305485240 Magnitude (Debye) : 1.37606 N -1.366161 -0.252135 0.436388 H -1.368943 -0.374613 1.461530 H -1.992564 0.496819 0.157426 C -0.048239 0.269721 0.066394 H 0.002957 0.236995 -1.027273 H 0.107084 1.354271 0.393115 H 0.664659 -0.441532 0.498396 Methylamine-30water-NPT-pos-1_00084 FINAL SINGLE POINT ENERGY -95.740895930585 Magnitude (Debye) : 1.39578 N -1.374499 -0.258127 0.443624 H -1.384762 -0.356567 1.462805 H -2.002661 0.485807 0.176078 C -0.060678 0.268723 0.061905 H 0.012947 0.235880 -1.020593 H 0.086565 1.363569 0.366177 H 0.642151 -0.417099 0.495020 Methylamine-30water-NPT-pos-1_00085 FINAL SINGLE POINT ENERGY -95.741580098688 Magnitude (Debye) : 1.43495 N -1.382530 -0.263791 0.450857 H -1.401560 -0.337335 1.460458 H -2.018612 0.474174 0.196346 C -0.073480 0.268378 0.057631 H 0.023678 0.234538 -1.016693 H 0.065083 1.357618 0.337944 H 0.627532 -0.391840 0.493623 Methylamine-30water-NPT-pos-1_00086 FINAL SINGLE POINT ENERGY -95.742439403469 Magnitude (Debye) : 1.48757 N -1.390349 -0.269109 0.457815 H -1.418127 -0.318304 1.459237 H -2.041028 0.462910 0.216449 C -0.086893 0.268860 0.053485 H 0.033917 0.231969 -1.017745 H 0.042819 1.339471 0.310155 H 0.624569 -0.369473 0.496972 Methylamine-30water-NPT-pos-1_00087 FINAL SINGLE POINT ENERGY -95.743015458047 Magnitude (Debye) : 1.54167 N -1.398148 -0.274027 0.464250 H -1.433296 -0.300637 1.463526 H -2.069114 0.451787 0.234979 C -0.100948 0.269886 0.049331 H 0.042486 0.227146 -1.024156 H 0.020256 1.315625 0.285098 H 0.633786 -0.351137 0.505949 Methylamine-30water-NPT-pos-1_00088 FINAL SINGLE POINT ENERGY -95.742566042665 Magnitude (Debye) : 1.58388 N -1.406162 -0.278469 0.470078 H -1.445955 -0.285082 1.475026 H -2.100742 0.439507 0.250992 C -0.115394 0.270720 0.045049 H 0.048253 0.219165 -1.034449 H -0.001915 1.295218 0.265202 H 0.651756 -0.335013 0.519011 Methylamine-30water-NPT-pos-1_00089 FINAL SINGLE POINT ENERGY -95.741522725506 Magnitude (Debye) : 1.60434 N -1.414585 -0.282363 0.475449 H -1.455069 -0.272023 1.491766 H -2.133062 0.424410 0.263910 C -0.129808 0.270494 0.040568 H 0.050165 0.207446 -1.045922 H -0.023069 1.287245 0.252288 H 0.672634 -0.317897 0.533144 Methylamine-30water-NPT-pos-1_00090 FINAL SINGLE POINT ENERGY -95.741067926462 Magnitude (Debye) : 1.59889 N -1.423502 -0.285670 0.480661 H -1.459808 -0.261664 1.509329 H -2.163329 0.405272 0.273346 C -0.143749 0.268722 0.035912 H 0.047356 0.191887 -1.055654 H -0.043096 1.295864 0.246592 H 0.690455 -0.297038 0.545287 Methylamine-30water-NPT-pos-1_00091 FINAL SINGLE POINT ENERGY -95.741329766885 Magnitude (Debye) : 1.56892 N -1.432867 -0.288412 0.486027 H -1.459763 -0.254109 1.523115 H -2.189651 0.381806 0.278975 C -0.156873 0.265598 0.031225 H 0.039267 0.172880 -1.061366 H -0.062589 1.317696 0.246383 H 0.700669 -0.271055 0.553266 Methylamine-30water-NPT-pos-1_00092 FINAL SINGLE POINT ENERGY -95.741784627727 Magnitude (Debye) : 1.52113 N -1.442521 -0.290683 0.491774 H -1.455082 -0.249356 1.530093 H -2.211429 0.354801 0.280479 C -0.169006 0.261815 0.026724 H 0.025716 0.151175 -1.061956 H -0.082496 1.344367 0.248675 H 0.700785 -0.240075 0.556135 Methylamine-30water-NPT-pos-1_00093 FINAL SINGLE POINT ENERGY -95.742178039008 Magnitude (Debye) : 1.46684 N -1.452235 -0.292650 0.497994 H -1.446478 -0.247250 1.529662 H -2.229433 0.325959 0.277547 C -0.180193 0.258182 0.022617 H 0.006922 0.127667 -1.057721 H -0.103647 1.367219 0.250351 H 0.690590 -0.205578 0.554278 Methylamine-30water-NPT-pos-1_00094 FINAL SINGLE POINT ENERGY -95.742313818003 Magnitude (Debye) : 1.41884 N -1.461755 -0.294528 0.504629 H -1.435110 -0.247445 1.523818 H -2.245425 0.297425 0.269960 C -0.190716 0.255397 0.019039 H -0.016526 0.103199 -1.050303 H -0.126543 1.380167 0.248862 H 0.672226 -0.170171 0.549421 Methylamine-30water-NPT-pos-1_00095 FINAL SINGLE POINT ENERGY -95.742017193895 Magnitude (Debye) : 1.38690 N -1.470875 -0.296529 0.511479 H -1.422388 -0.249391 1.516705 H -2.261316 0.271093 0.257804 C -0.201057 0.253968 0.016023 H -0.043726 0.078420 -1.042330 H -0.151364 1.380442 0.242452 H 0.650010 -0.137234 0.544490 Methylamine-30water-NPT-pos-1_00096 FINAL SINGLE POINT ENERGY -95.741565884131 Magnitude (Debye) : 1.37401 N -1.479500 -0.298815 0.518264 H -1.409791 -0.252378 1.513293 H -2.278101 0.247938 0.241764 C -0.211803 0.254169 0.013486 H -0.073581 0.053740 -1.036650 H -0.178038 1.368518 0.230193 H 0.629523 -0.110284 0.543014 Methylamine-30water-NPT-pos-1_00097 FINAL SINGLE POINT ENERGY -95.741443895053 Magnitude (Debye) : 1.37540 N -1.487653 -0.301462 0.524743 H -1.398778 -0.255638 1.517161 H -2.295227 0.227775 0.223313 C -0.223455 0.255960 0.011264 H -0.104930 0.029409 -1.035271 H -0.206299 1.347938 0.211976 H 0.615498 -0.091937 0.547768 Methylamine-30water-NPT-pos-1_00098 FINAL SINGLE POINT ENERGY -95.741271536910 Magnitude (Debye) : 1.38088 N -1.495403 -0.304471 0.530841 H -1.390847 -0.258466 1.528509 H -2.310883 0.209631 0.204563 C -0.236209 0.258881 0.009193 H -0.136638 0.005683 -1.038489 H -0.235741 1.325095 0.188486 H 0.609318 -0.082901 0.559161 Methylamine-30water-NPT-pos-1_00099 FINAL SINGLE POINT ENERGY -95.740294292603 Magnitude (Debye) : 1.37998 N -1.502773 -0.307807 0.536677 H -1.387533 -0.260298 1.544092 H -2.322996 0.192417 0.187778 C -0.249899 0.262096 0.007165 H -0.167622 -0.017025 -1.044814 H -0.265878 1.308346 0.160999 H 0.608287 -0.081770 0.574750 Methylamine-30water-NPT-pos-1_00100 FINAL SINGLE POINT ENERGY -95.739092249696 Magnitude (Debye) : 1.36680 N -1.509717 -0.311429 0.542471 H -1.390194 -0.260723 1.559153 H -2.330271 0.175458 0.174810 C -0.264154 0.264667 0.005139 H -0.196871 -0.038132 -1.051699 H -0.296209 1.305373 0.130846 H 0.607437 -0.085765 0.590444 Methylamine-30water-NPT-pos-1_00101 FINAL SINGLE POINT ENERGY -95.738878210024 Magnitude (Debye) : 1.34102 N -1.516141 -0.315318 0.548428 H -1.399708 -0.259475 1.569672 H -2.332807 0.158712 0.166689 C -0.278610 0.266002 0.003134 H -0.223502 -0.056981 -1.056540 H -0.326169 1.318998 0.098807 H 0.601989 -0.091754 0.602235 Methylamine-30water-NPT-pos-1_00102 FINAL SINGLE POINT ENERGY -95.739606167056 Magnitude (Debye) : 1.30615 N -1.521944 -0.319477 0.554671 H -1.416273 -0.256386 1.573778 H -2.332198 0.142734 0.163457 C -0.293048 0.266119 0.001197 H -0.246836 -0.073010 -1.057433 H -0.354988 1.345021 0.065108 H 0.588874 -0.096969 0.607315 Methylamine-30water-NPT-pos-1_00103 FINAL SINGLE POINT ENERGY -95.740417673205 Magnitude (Debye) : 1.26884 N -1.527060 -0.323932 0.561196 H -1.439351 -0.251323 1.572257 H -2.331136 0.128441 0.164257 C -0.307433 0.265494 -0.000656 H -0.266450 -0.085926 -1.053602 H -0.381719 1.374767 0.030064 H 0.567274 -0.099420 0.604526 Methylamine-30water-NPT-pos-1_00104 FINAL SINGLE POINT ENERGY -95.740870532393 Magnitude (Debye) : 1.23849 N -1.531510 -0.328713 0.567871 H -1.467785 -0.244111 1.568331 H -2.332555 0.116710 0.167707 C -0.321889 0.264730 -0.002471 H -0.282196 -0.095858 -1.045569 H -0.405494 1.399467 -0.005494 H 0.538707 -0.098096 0.594476 Methylamine-30water-NPT-pos-1_00105 FINAL SINGLE POINT ENERGY -95.741043399101 Magnitude (Debye) : 1.22484 N -1.535446 -0.333828 0.574460 H -1.500040 -0.234480 1.566535 H -2.338491 0.107872 0.172492 C -0.336664 0.264362 -0.004358 H -0.294194 -0.103424 -1.035125 H -0.425760 1.412879 -0.040289 H 0.506922 -0.093054 0.579498 Methylamine-30water-NPT-pos-1_00106 FINAL SINGLE POINT ENERGY -95.741275119743 Magnitude (Debye) : 1.23428 N -1.539149 -0.339238 0.580733 H -1.534480 -0.222141 1.570567 H -2.349234 0.101377 0.177869 C -0.352086 0.264789 -0.006469 H -0.302804 -0.109692 -1.024968 H -0.442390 1.411990 -0.072887 H 0.477417 -0.085300 0.563313 Methylamine-30water-NPT-pos-1_00107 FINAL SINGLE POINT ENERGY -95.741907113084 Magnitude (Debye) : 1.26696 N -1.542972 -0.344838 0.586605 H -1.569452 -0.207009 1.581012 H -2.363296 0.095884 0.183749 C -0.368443 0.266215 -0.008958 H -0.308555 -0.115984 -1.017954 H -0.455695 1.396974 -0.101979 H 0.456061 -0.076288 0.550039 Methylamine-30water-NPT-pos-1_00108 FINAL SINGLE POINT ENERGY -95.742766583786 Magnitude (Debye) : 1.31655 N -1.547267 -0.350470 0.592197 H -1.603170 -0.189436 1.594861 H -2.378245 0.089727 0.190353 C -0.385808 0.268535 -0.011907 H -0.312075 -0.123534 -1.016066 H -0.466411 1.371183 -0.126625 H 0.446698 -0.066970 0.542482 Methylamine-30water-NPT-pos-1_00109 FINAL SINGLE POINT ENERGY -95.742952683421 Magnitude (Debye) : 1.37238 N -1.552330 -0.355963 0.597760 H -1.633698 -0.170211 1.607307 H -2.391804 0.081447 0.197753 C -0.403884 0.271235 -0.015272 H -0.314049 -0.133099 -1.019564 H -0.475657 1.341196 -0.146495 H 0.449032 -0.057008 0.540711 Methylamine-30water-NPT-pos-1_00110 FINAL SINGLE POINT ENERGY -95.741933326418 Magnitude (Debye) : 1.42296 N -1.558362 -0.361174 0.603547 H -1.659172 -0.150320 1.614147 H -2.402663 0.070115 0.205570 C -0.422055 0.273438 -0.018898 H -0.315235 -0.144732 -1.026823 H -0.484799 1.316168 -0.162017 H 0.458809 -0.044971 0.542283 Methylamine-30water-NPT-pos-1_00111 FINAL SINGLE POINT ENERGY -95.740870293666 Magnitude (Debye) : 1.45910 N -1.565441 -0.366013 0.609720 H -1.678141 -0.130638 1.613324 H -2.410841 0.055441 0.212886 C -0.439610 0.274201 -0.022626 H -0.316477 -0.157808 -1.034996 H -0.495162 1.305144 -0.174179 H 0.470078 -0.029274 0.543841 Methylamine-30water-NPT-pos-1_00112 FINAL SINGLE POINT ENERGY -95.741173694759 Magnitude (Debye) : 1.47508 N -1.573527 -0.370454 0.616311 H -1.689825 -0.111664 1.605467 H -2.417619 0.037696 0.218342 C -0.455964 0.272995 -0.026382 H -0.318675 -0.171263 -1.041052 H -0.507701 1.312306 -0.183822 H 0.477467 -0.008958 0.542608 Methylamine-30water-NPT-pos-1_00113 FINAL SINGLE POINT ENERGY -95.742389341488 Magnitude (Debye) : 1.46897 N -1.582485 -0.374530 0.623217 H -1.694249 -0.093320 1.593718 H -2.425062 0.017483 0.220448 C -0.470773 0.269991 -0.030215 H -0.322679 -0.183924 -1.042707 H -0.522894 1.334077 -0.191019 H 0.477371 0.016063 0.537081 Methylamine-30water-NPT-pos-1_00114 FINAL SINGLE POINT ENERGY -95.743323087829 Magnitude (Debye) : 1.44442 N -1.592139 -0.378314 0.630207 H -1.692181 -0.074899 1.582863 H -2.435155 -0.004584 0.218080 C -0.483953 0.265883 -0.034237 H -0.329152 -0.194858 -1.039025 H -0.540893 1.361588 -0.195294 H 0.468338 0.045058 0.527158 Methylamine-30water-NPT-pos-1_00115 FINAL SINGLE POINT ENERGY -95.743693621021 Magnitude (Debye) : 1.41146 N -1.602327 -0.381872 0.637001 H -1.684895 -0.055379 1.577538 H -2.448830 -0.028160 0.211013 C -0.495657 0.261495 -0.038532 H -0.338448 -0.203654 -1.030679 H -0.561710 1.385481 -0.196307 H 0.451148 0.076643 0.514075 Methylamine-30water-NPT-pos-1_00116 FINAL SINGLE POINT ENERGY -95.743689511703 Magnitude (Debye) : 1.38368 N -1.612915 -0.385208 0.643392 H -1.673835 -0.034130 1.579884 H -2.465406 -0.053228 0.200228 C -0.506253 0.257534 -0.043117 H -0.350528 -0.210583 -1.019883 H -0.585305 1.398841 -0.194233 H 0.428729 0.108989 0.500237 Methylamine-30water-NPT-pos-1_00117 FINAL SINGLE POINT ENERGY -95.743319796009 Magnitude (Debye) : 1.37296 N -1.623790 -0.388232 0.649349 H -1.660483 -0.011608 1.588227 H -2.482877 -0.079848 0.187735 C -0.516264 0.254504 -0.047942 H -0.364970 -0.216548 -1.009933 H -0.611628 1.397981 -0.189791 H 0.405690 0.140109 0.488841 Methylamine-30water-NPT-pos-1_00118 FINAL SINGLE POINT ENERGY -95.742806818445 Magnitude (Debye) : 1.38451 N -1.634826 -0.390797 0.655004 H -1.646461 0.010660 1.598065 H -2.498844 -0.107833 0.175978 C -0.526246 0.252657 -0.052910 H -0.381086 -0.222757 -1.004272 H -0.640668 1.382442 -0.184135 H 0.387021 0.168208 0.483039 Methylamine-30water-NPT-pos-1_00119 FINAL SINGLE POINT ENERGY -95.742490568990 Magnitude (Debye) : 1.41435 N -1.645849 -0.392775 0.660551 H -1.633591 0.030765 1.604454 H -2.511486 -0.136579 0.167145 C -0.536598 0.251939 -0.057892 H -0.398099 -0.230161 -1.005203 H -0.672500 1.354951 -0.178727 H 0.375970 0.191966 0.484647 Methylamine-30water-NPT-pos-1_00120 FINAL SINGLE POINT ENERGY -95.742027376989 Magnitude (Debye) : 1.45079 N -1.656643 -0.394114 0.666147 H -1.623746 0.047214 1.604025 H -2.520190 -0.165106 0.162623 C -0.547400 0.251942 -0.062731 H -0.415333 -0.238917 -1.012853 H -0.707369 1.321416 -0.175206 H 0.372337 0.210610 0.493116 Methylamine-30water-NPT-pos-1_00121 FINAL SINGLE POINT ENERGY -95.740786229526 Magnitude (Debye) : 1.48001 N -1.666967 -0.394872 0.671861 H -1.618590 0.059450 1.595985 H -2.525756 -0.192252 0.162742 C -0.558432 0.251948 -0.067277 H -0.432291 -0.248256 -1.025113 H -0.745739 1.290350 -0.175225 H 0.372706 0.223831 0.505681 Methylamine-30water-NPT-pos-1_00122 FINAL SINGLE POINT ENERGY -95.739233799043 Magnitude (Debye) : 1.49240 N -1.676597 -0.395215 0.677655 H -1.619322 0.068107 1.582342 H -2.530187 -0.216872 0.166804 C -0.569348 0.251155 -0.071423 H -0.448644 -0.256839 -1.038597 H -0.788094 1.270505 -0.180152 H 0.372315 0.231725 0.518568 Methylamine-30water-NPT-pos-1_00123 FINAL SINGLE POINT ENERGY -95.738439671054 Magnitude (Debye) : 1.48512 N -1.685359 -0.395393 0.683367 H -1.626519 0.074998 1.567494 H -2.536052 -0.238014 0.173446 C -0.579897 0.249084 -0.075132 H -0.464179 -0.263322 -1.049931 H -0.834175 1.266499 -0.190646 H 0.366957 0.234792 0.528289 Methylamine-30water-NPT-pos-1_00124 FINAL SINGLE POINT ENERGY -95.738504434333 Magnitude (Debye) : 1.46120 N -1.693158 -0.395683 0.688744 H -1.640135 0.082663 1.556922 H -2.545463 -0.255048 0.181247 C -0.590090 0.245856 -0.078440 H -0.478744 -0.266826 -1.056723 H -0.882046 1.275812 -0.206339 H 0.354068 0.233879 0.532446 Methylamine-30water-NPT-pos-1_00125 FINAL SINGLE POINT ENERGY -95.738899767248 Magnitude (Debye) : 1.42859 N -1.699982 -0.396297 0.693542 H -1.659687 0.093236 1.554784 H -2.559085 -0.267701 0.189372 C -0.600209 0.242059 -0.081432 H -0.492214 -0.267202 -1.058022 H -0.928174 1.290752 -0.225963 H 0.333174 0.230041 0.530091 Methylamine-30water-NPT-pos-1_00126 FINAL SINGLE POINT ENERGY -95.739193134427 Magnitude (Debye) : 1.39898 N -1.705903 -0.397282 0.697680 H -1.684475 0.107087 1.561481 H -2.575764 -0.276027 0.197829 C -0.610720 0.238383 -0.084204 H -0.504475 -0.265142 -1.054422 H -0.968595 1.302982 -0.247814 H 0.306035 0.224401 0.521865 Methylamine-30water-NPT-pos-1_00127 FINAL SINGLE POINT ENERGY -95.739108731288 Magnitude (Debye) : 1.38451 N -1.711080 -0.398508 0.701303 H -1.713555 0.122448 1.573347 H -2.593066 -0.280339 0.207187 C -0.622164 0.235392 -0.086851 H -0.515436 -0.262111 -1.047877 H -1.000055 1.306461 -0.270192 H 0.276508 0.218035 0.509950 Methylamine-30water-NPT-pos-1_00128 FINAL SINGLE POINT ENERGY -95.738992860080 Magnitude (Debye) : 1.39323 N -1.715736 -0.399749 0.704691 H -1.745565 0.136445 1.584825 H -2.608308 -0.281170 0.218011 C -0.635060 0.233442 -0.089467 H -0.525059 -0.260099 -1.041177 H -1.020590 1.298298 -0.291668 H 0.249848 0.211879 0.497601 Methylamine-30water-NPT-pos-1_00129 FINAL SINGLE POINT ENERGY -95.739741092122 Magnitude (Debye) : 1.42567 N -1.720126 -0.400799 0.708127 H -1.778720 0.146523 1.591105 H -2.619532 -0.279249 0.230357 C -0.649752 0.232654 -0.092120 H -0.533398 -0.261161 -1.037038 H -1.029754 1.278771 -0.311257 H 0.231054 0.206678 0.488021 Methylamine-30water-NPT-pos-1_00130 FINAL SINGLE POINT ENERGY -95.741447310974 Magnitude (Debye) : 1.47434 N -1.724501 -0.401530 0.711815 H -1.811039 0.151334 1.589698 H -2.626116 -0.275447 0.243520 C -0.666224 0.232861 -0.094809 H -0.540642 -0.266836 -1.036999 H -1.028739 1.251342 -0.328620 H 0.222591 0.202973 0.482788 Methylamine-30water-NPT-pos-1_00131 FINAL SINGLE POINT ENERGY -95.742692355320 Magnitude (Debye) : 1.52633 N -1.729076 -0.401926 0.715845 H -1.840649 0.151061 1.580961 H -2.628911 -0.270700 0.256061 C -0.683990 0.233561 -0.097438 H -0.547176 -0.277671 -1.040672 H -1.020365 1.222684 -0.344281 H 0.223051 0.201130 0.480988 Methylamine-30water-NPT-pos-1_00132 FINAL SINGLE POINT ENERGY -95.742361886278 Magnitude (Debye) : 1.56785 N -1.734005 -0.402071 0.720165 H -1.866071 0.147392 1.567959 H -2.629908 -0.265901 0.266084 C -0.702213 0.233960 -0.099844 H -0.553605 -0.293127 -1.045896 H -1.008607 1.201882 -0.359688 H 0.228046 0.201359 0.479891 Methylamine-30water-NPT-pos-1_00133 FINAL SINGLE POINT ENERGY -95.741548403550 Magnitude (Debye) : 1.58844 N -1.739374 -0.402119 0.724579 H -1.886433 0.143164 1.555708 H -2.631464 -0.261828 0.271738 C -0.719995 0.233244 -0.101887 H -0.560708 -0.311854 -1.049678 H -0.997240 1.197308 -0.376609 H 0.232410 0.203694 0.476486 Methylamine-30water-NPT-pos-1_00134 FINAL SINGLE POINT ENERGY -95.741867783814 Magnitude (Debye) : 1.58285 N -1.745222 -0.402219 0.728797 H -1.901459 0.141463 1.549511 H -2.635269 -0.259116 0.271857 C -0.736662 0.231037 -0.103564 H -0.569313 -0.332133 -1.049301 H -0.988116 1.211507 -0.395704 H 0.231994 0.207988 0.468638 Methylamine-30water-NPT-pos-1_00135 FINAL SINGLE POINT ENERGY -95.742969676129 Magnitude (Debye) : 1.55175 N -1.751591 -0.402414 0.732566 H -1.911181 0.144194 1.552556 H -2.641580 -0.258259 0.266482 C -0.751871 0.227629 -0.105056 H -0.580149 -0.352314 -1.043120 H -0.980861 1.238931 -0.415600 H 0.224521 0.213935 0.455556 Methylamine-30water-NPT-pos-1_00136 FINAL SINGLE POINT ENERGY -95.743533796915 Magnitude (Debye) : 1.50287 N -1.758561 -0.402573 0.735800 H -1.915602 0.150980 1.564150 H -2.649214 -0.259581 0.256957 C -0.765529 0.223707 -0.106640 H -0.593710 -0.371180 -1.030938 H -0.974280 1.269575 -0.433685 H 0.209843 0.221097 0.437835 Methylamine-30water-NPT-pos-1_00137 FINAL SINGLE POINT ENERGY -95.743042279643 Magnitude (Debye) : 1.44981 N -1.766230 -0.402428 0.738601 H -1.914715 0.159446 1.580207 H -2.656282 -0.263185 0.245510 C -0.777709 0.219970 -0.108559 H -0.610174 -0.388212 -1.014074 H -0.967650 1.294009 -0.447557 H 0.189922 0.228954 0.417318 Methylamine-30water-NPT-pos-1_00138 FINAL SINGLE POINT ENERGY -95.741999752237 Magnitude (Debye) : 1.40763 N -1.774657 -0.401684 0.741162 H -1.908841 0.166601 1.595483 H -2.661185 -0.268915 0.234573 C -0.788618 0.216931 -0.110956 H -0.629372 -0.403696 -0.995164 H -0.961063 1.305898 -0.455807 H 0.168561 0.236949 0.396823 Methylamine-30water-NPT-pos-1_00139 FINAL SINGLE POINT ENERGY -95.741361823017 Magnitude (Debye) : 1.38707 N -1.783820 -0.400126 0.743674 H -1.898877 0.170149 1.605747 H -2.663363 -0.276349 0.226150 C -0.798555 0.214880 -0.113872 H -0.650833 -0.418578 -0.977634 H -0.955314 1.302449 -0.458164 H 0.150569 0.244507 0.379566 Methylamine-30water-NPT-pos-1_00140 FINAL SINGLE POINT ENERGY -95.741683030625 Magnitude (Debye) : 1.39033 N -1.793617 -0.397673 0.746271 H -1.886269 0.169162 1.608969 H -2.663618 -0.284819 0.221418 C -0.807797 0.213859 -0.117243 H -0.673878 -0.433996 -0.964787 H -0.951703 1.284282 -0.455427 H 0.140130 0.250996 0.368208 Methylamine-30water-NPT-pos-1_00141 FINAL SINGLE POINT ENERGY -95.742316180942 Magnitude (Debye) : 1.40999 N -1.803870 -0.394390 0.748994 H -1.872792 0.164257 1.605726 H -2.663973 -0.293432 0.220588 C -0.816433 0.213605 -0.120910 H -0.697749 -0.450553 -0.958708 H -0.951849 1.255420 -0.449420 H 0.138858 0.255649 0.363812 Methylamine-30water-NPT-pos-1_00142 FINAL SINGLE POINT ENERGY -95.741835505354 Magnitude (Debye) : 1.43230 N -1.814340 -0.390467 0.751760 H -1.860228 0.157467 1.599046 H -2.667101 -0.301122 0.223106 C -0.824288 0.213502 -0.124622 H -0.721693 -0.467734 -0.959552 H -0.957469 1.223289 -0.442928 H 0.144937 0.257586 0.365423 Methylamine-30water-NPT-pos-1_00143 FINAL SINGLE POINT ENERGY -95.740155509490 Magnitude (Debye) : 1.44380 N -1.824774 -0.386168 0.754354 H -1.850041 0.151727 1.593589 H -2.675372 -0.306756 0.228145 C -0.831011 0.212630 -0.128093 H -0.744975 -0.483893 -0.965695 H -0.970072 1.197721 -0.439331 H 0.154087 0.256004 0.370612 Methylamine-30water-NPT-pos-1_00144 FINAL SINGLE POINT ENERGY -95.739384017462 Magnitude (Debye) : 1.43698 N -1.834958 -0.381739 0.756504 H -1.843158 0.149796 1.593814 H -2.689863 -0.309282 0.235228 C -0.836263 0.210105 -0.131087 H -0.766877 -0.496834 -0.974600 H -0.990420 1.187287 -0.441442 H 0.161461 0.250454 0.376491 Methylamine-30water-NPT-pos-1_00145 FINAL SINGLE POINT ENERGY -95.740699039993 Magnitude (Debye) : 1.41123 N -1.844763 -0.377299 0.758028 H -1.839972 0.152867 1.601574 H -2.709829 -0.307847 0.244588 C -0.839894 0.205575 -0.133545 H -0.786734 -0.504578 -0.983814 H -1.017756 1.193884 -0.449800 H 0.163172 0.240981 0.380567 Methylamine-30water-NPT-pos-1_00146 FINAL SINGLE POINT ENERGY -95.742496065255 Magnitude (Debye) : 1.37176 N -1.854145 -0.372797 0.758950 H -1.840514 0.159928 1.614905 H -2.732989 -0.301900 0.257002 C -0.842048 0.199413 -0.135615 H -0.804001 -0.505961 -0.991647 H -1.049398 1.211193 -0.462181 H 0.157134 0.228096 0.381226 Methylamine-30water-NPT-pos-1_00147 FINAL SINGLE POINT ENERGY -95.743144486467 Magnitude (Debye) : 1.32931 N -1.863120 -0.368067 0.759482 H -1.844594 0.168540 1.629232 H -2.756418 -0.291252 0.273253 C -0.843139 0.192384 -0.137534 H -0.818305 -0.500958 -0.997501 H -1.081360 1.229190 -0.475016 H 0.143430 0.212614 0.378005 Methylamine-30water-NPT-pos-1_00148 FINAL SINGLE POINT ENERGY -95.742808921159 Magnitude (Debye) : 1.29815 N -1.871746 -0.362947 0.759905 H -1.851798 0.176223 1.639800 H -2.777539 -0.276077 0.293579 C -0.843771 0.185247 -0.139517 H -0.829496 -0.490750 -1.001935 H -1.109515 1.239241 -0.485051 H 0.124405 0.195480 0.371702 Methylamine-30water-NPT-pos-1_00149 FINAL SINGLE POINT ENERGY -95.742434273292 Magnitude (Debye) : 1.29114 N -1.880115 -0.357354 0.760470 H -1.861429 0.181429 1.643539 H -2.794846 -0.256810 0.317374 C -0.844652 0.178582 -0.141708 H -0.837654 -0.477514 -1.006475 H -1.130501 1.236247 -0.490106 H 0.104376 0.177590 0.364269 Methylamine-30water-NPT-pos-1_00150 FINAL SINGLE POINT ENERGY -95.742673837988 Magnitude (Debye) : 1.31411 N -1.888322 -0.351321 0.761330 H -1.872475 0.183925 1.639889 H -2.808205 -0.233964 0.343163 C -0.846460 0.172734 -0.144181 H -0.843058 -0.463955 -1.013116 H -1.142225 1.218900 -0.489219 H 0.088601 0.159639 0.358301 Methylamine-30water-NPT-pos-1_00151 FINAL SINGLE POINT ENERGY -95.743375913366 Magnitude (Debye) : 1.36299 N -1.896439 -0.344997 0.762502 H -1.883629 0.184796 1.630883 H -2.818701 -0.207976 0.368830 C -0.849657 0.167771 -0.146915 H -0.846100 -0.452612 -1.023483 H -1.144132 1.189596 -0.482670 H 0.081295 0.142016 0.355956 Methylamine-30water-NPT-pos-1_00152 FINAL SINGLE POINT ENERGY -95.743407391834 Magnitude (Debye) : 1.42485 N -1.904497 -0.338613 0.763850 H -1.893386 0.186166 1.620618 H -2.828044 -0.179164 0.392038 C -0.854289 0.163399 -0.149757 H -0.847191 -0.445169 -1.037934 H -1.137325 1.154564 -0.472046 H 0.083500 0.124828 0.357762 Methylamine-30water-NPT-pos-1_00153 FINAL SINGLE POINT ENERGY -95.741895611839 Magnitude (Debye) : 1.48316 N -1.912507 -0.332416 0.765140 H -1.900220 0.190484 1.613874 H -2.837663 -0.147820 0.410772 C -0.859940 0.158920 -0.152423 H -0.846731 -0.442092 -1.055131 H -1.124401 1.123726 -0.460204 H 0.092520 0.108031 0.362264 Methylamine-30water-NPT-pos-1_00154 FINAL SINGLE POINT ENERGY -95.740233711698 Magnitude (Debye) : 1.52447 N -1.920489 -0.326558 0.766162 H -1.902817 0.199337 1.613920 H -2.847863 -0.114391 0.423812 C -0.865932 0.153404 -0.154582 H -0.845167 -0.442757 -1.072405 H -1.108532 1.108497 -0.450558 H 0.103471 0.091557 0.366880 Methylamine-30water-NPT-pos-1_00155 FINAL SINGLE POINT ENERGY -95.740555247541 Magnitude (Debye) : 1.54192 N -1.928488 -0.321008 0.766860 H -1.900306 0.212414 1.620672 H -2.857550 -0.079638 0.430931 C -0.871648 0.146203 -0.156037 H -0.843080 -0.445898 -1.086690 H -1.091627 1.115933 -0.445246 H 0.111488 0.075347 0.369120 Methylamine-30water-NPT-pos-1_00156 FINAL SINGLE POINT ENERGY -95.742098937136 Magnitude (Debye) : 1.53489 N -1.936559 -0.315551 0.767350 H -1.892434 0.227551 1.630798 H -2.864743 -0.044647 0.432747 C -0.876771 0.137457 -0.156842 H -0.841204 -0.450117 -1.095489 H -1.073119 1.143145 -0.443537 H 0.113177 0.059340 0.367400 Methylamine-30water-NPT-pos-1_00157 FINAL SINGLE POINT ENERGY -95.742774635211 Magnitude (Debye) : 1.50917 N -1.944741 -0.309888 0.767829 H -1.879635 0.241826 1.639665 H -2.867538 -0.010635 0.430360 C -0.881258 0.127978 -0.157225 H -0.840377 -0.454337 -1.097542 H -1.051132 1.179278 -0.442664 H 0.107193 0.043406 0.361339 Methylamine-30water-NPT-pos-1_00158 FINAL SINGLE POINT ENERGY -95.742321375906 Magnitude (Debye) : 1.47695 N -1.953043 -0.303751 0.768464 H -1.862909 0.252728 1.643423 H -2.864971 0.021366 0.424974 C -0.885212 0.118717 -0.157396 H -0.841452 -0.458118 -1.093132 H -1.024396 1.212347 -0.439884 H 0.094340 0.027267 0.351788 Methylamine-30water-NPT-pos-1_00159 FINAL SINGLE POINT ENERGY -95.741671743399 Magnitude (Debye) : 1.45325 N -1.961431 -0.296978 0.769330 H -1.843584 0.258850 1.640197 H -2.857452 0.050810 0.417605 C -0.888819 0.110431 -0.157472 H -0.845200 -0.461768 -1.084061 H -0.992969 1.233548 -0.433567 H 0.077409 0.010429 0.340697 Methylamine-30water-NPT-pos-1_00160 FINAL SINGLE POINT ENERGY -95.741485100602 Magnitude (Debye) : 1.45006 N -1.969814 -0.289549 0.770380 H -1.823022 0.260137 1.630479 H -2.846724 0.077826 0.408940 C -0.892310 0.103604 -0.157470 H -0.852235 -0.466221 -1.073263 H -0.958048 1.238139 -0.423246 H 0.060622 -0.007863 0.330763 Methylamine-30water-NPT-pos-1_00161 FINAL SINGLE POINT ENERGY -95.741910926410 Magnitude (Debye) : 1.47154 N -1.978062 -0.281580 0.771438 H -1.802346 0.257868 1.616990 H -2.835372 0.103179 0.399350 C -0.895873 0.098443 -0.157341 H -0.862956 -0.472643 -1.063994 H -0.921548 1.225118 -0.409383 H 0.048423 -0.028595 0.324729 Methylamine-30water-NPT-pos-1_00162 FINAL SINGLE POINT ENERGY -95.742610594926 Magnitude (Debye) : 1.51207 N -1.986033 -0.273279 0.772224 H -1.782280 0.254318 1.604008 H -2.825992 0.127947 0.389127 C -0.899536 0.094832 -0.156989 H -0.877502 -0.481824 -1.058707 H -0.885663 1.197022 -0.393186 H 0.043662 -0.052811 0.324377 Methylamine-30water-NPT-pos-1_00163 FINAL SINGLE POINT ENERGY -95.742698210658 Magnitude (Debye) : 1.55816 N -1.993618 -0.264859 0.772430 H -1.763247 0.251958 1.595940 H -2.820266 0.153022 0.378831 C -0.903084 0.092251 -0.156277 H -0.895724 -0.493614 -1.058097 H -0.852385 1.160042 -0.376519 H 0.046147 -0.081297 0.329726 Methylamine-30water-NPT-pos-1_00164 FINAL SINGLE POINT ENERGY -95.741420173495 Magnitude (Debye) : 1.59416 N -2.000751 -0.256427 0.771842 H -1.745801 0.252312 1.595361 H -2.818394 0.178687 0.369548 C -0.906125 0.089755 -0.155052 H -0.917164 -0.506778 -1.060921 H -0.822959 1.123885 -0.361763 H 0.052756 -0.114279 0.339070 Methylamine-30water-NPT-pos-1_00165 FINAL SINGLE POINT ENERGY -95.739627700847 Magnitude (Debye) : 1.60889 N -2.007385 -0.247919 0.770450 H -1.731092 0.255215 1.601722 H -2.819254 0.204511 0.362812 C -0.908266 0.086166 -0.153173 H -0.941093 -0.519365 -1.064745 H -0.797510 1.099746 -0.351344 H 0.058980 -0.151314 0.349779 Methylamine-30water-NPT-pos-1_00166 FINAL SINGLE POINT ENERGY -95.739240969209 Magnitude (Debye) : 1.59853 N -2.013481 -0.239151 0.768438 H -1.720854 0.259123 1.611885 H -2.821149 0.229615 0.360194 C -0.909250 0.080570 -0.150578 H -0.966620 -0.529331 -1.067066 H -0.775356 1.095099 -0.346714 H 0.060642 -0.191377 0.359232 Methylamine-30water-NPT-pos-1_00167 FINAL SINGLE POINT ENERGY -95.740414712752 Magnitude (Debye) : 1.56493 N -2.019022 -0.229922 0.766097 H -1.716841 0.262125 1.621946 H -2.822652 0.253123 0.362809 C -0.908954 0.072811 -0.147334 H -0.992821 -0.535088 -1.066213 H -0.756029 1.108586 -0.347452 H 0.054947 -0.233079 0.365432 Methylamine-30water-NPT-pos-1_00168 FINAL SINGLE POINT ENERGY -95.741710815585 Magnitude (Debye) : 1.51436 N -2.024025 -0.220109 0.763716 H -1.720170 0.262802 1.628918 H -2.823158 0.274589 0.370940 C -0.907377 0.063443 -0.143604 H -1.018873 -0.535846 -1.061788 H -0.739783 1.131225 -0.351552 H 0.040929 -0.274974 0.367304 Methylamine-30water-NPT-pos-1_00169 FINAL SINGLE POINT ENERGY -95.742349986698 Magnitude (Debye) : 1.45777 N -2.028537 -0.209723 0.761521 H -1.730917 0.260646 1.631644 H -2.823044 0.294225 0.383922 C -0.904672 0.053292 -0.139561 H -1.044142 -0.531738 -1.054708 H -0.727088 1.152260 -0.356551 H 0.019594 -0.315930 0.364839 Methylamine-30water-NPT-pos-1_00170 FINAL SINGLE POINT ENERGY -95.742437391885 Magnitude (Debye) : 1.40864 N -2.032624 -0.198904 0.759624 H -1.748005 0.256136 1.631058 H -2.823440 0.312847 0.400265 C -0.901153 0.043123 -0.135350 H -1.068235 -0.523726 -1.046942 H -0.718061 1.163325 -0.360332 H -0.006162 -0.355471 0.359107 Methylamine-30water-NPT-pos-1_00171 FINAL SINGLE POINT ENERGY -95.742359343036 Magnitude (Debye) : 1.37816 N -2.036366 -0.187891 0.758012 H -1.769357 0.250577 1.629935 H -2.825672 0.331522 0.418031 C -0.897266 0.033541 -0.131093 H -1.090992 -0.513282 -1.040955 H -0.712287 1.159594 -0.361372 H -0.031990 -0.393969 0.352060 Methylamine-30water-NPT-pos-1_00172 FINAL SINGLE POINT ENERGY -95.742627112166 Magnitude (Debye) : 1.37068 N -2.039871 -0.176944 0.756579 H -1.792345 0.245663 1.631974 H -2.830518 0.351042 0.435312 C -0.893491 0.024945 -0.126909 H -1.112367 -0.501919 -1.038895 H -0.708842 1.139694 -0.358759 H -0.053176 -0.432463 0.345960 Methylamine-30water-NPT-pos-1_00173 FINAL SINGLE POINT ENERGY -95.743427312053 Magnitude (Debye) : 1.38194 N -2.043268 -0.166257 0.755227 H -1.814473 0.242722 1.640106 H -2.837603 0.371482 0.450639 C -0.890227 0.017430 -0.122894 H -1.132216 -0.490746 -1.041759 H -0.706303 1.105644 -0.352231 H -0.066348 -0.471941 0.342419 Methylamine-30water-NPT-pos-1_00174 FINAL SINGLE POINT ENERGY -95.743784237567 Magnitude (Debye) : 1.40098 N -2.046693 -0.155895 0.753991 H -1.834006 0.242006 1.654722 H -2.845361 0.392137 0.463124 C -0.887698 0.010669 -0.119080 H -1.150142 -0.480273 -1.048978 H -0.702701 1.063095 -0.342285 H -0.070978 -0.512380 0.341550 Methylamine-30water-NPT-pos-1_00175 FINAL SINGLE POINT ENERGY -95.742465781837 Magnitude (Debye) : 1.41510 N -2.050273 -0.145805 0.753099 H -1.850121 0.242599 1.673198 H -2.851642 0.411882 0.472364 C -0.885971 0.003877 -0.115401 H -1.165500 -0.470530 -1.058671 H -0.695494 1.021353 -0.330240 H -0.069450 -0.552345 0.341949 Methylamine-30water-NPT-pos-1_00176 FINAL SINGLE POINT ENERGY -95.740351081132 Magnitude (Debye) : 1.41503 N -2.054116 -0.135900 0.752888 H -1.862610 0.243040 1.691202 H -2.854581 0.429735 0.478217 C -0.885046 -0.003984 -0.111725 H -1.177598 -0.461329 -1.068403 H -0.681828 0.991606 -0.317923 H -0.065673 -0.589537 0.341537 Methylamine-30water-NPT-pos-1_00177 FINAL SINGLE POINT ENERGY -95.739957940640 Magnitude (Debye) : 1.39669 N -2.058291 -0.126140 0.753675 H -1.871493 0.242079 1.704649 H -2.853261 0.445309 0.480602 C -0.884911 -0.013688 -0.107956 H -1.185915 -0.452459 -1.075998 H -0.659493 0.981700 -0.306598 H -0.063418 -0.621738 0.338536 Methylamine-30water-NPT-pos-1_00178 FINAL SINGLE POINT ENERGY -95.741555192902 Magnitude (Debye) : 1.35988 N -2.062804 -0.116571 0.755650 H -1.876806 0.239149 1.711116 H -2.847969 0.459015 0.479401 C -0.885482 -0.025212 -0.104122 H -1.190260 -0.443783 -1.080114 H -0.628339 0.990478 -0.295880 H -0.065262 -0.647530 0.332046 Methylamine-30water-NPT-pos-1_00179 FINAL SINGLE POINT ENERGY -95.743040853941 Magnitude (Debye) : 1.30874 N -2.067577 -0.107334 0.758812 H -1.878498 0.234512 1.710481 H -2.839990 0.471969 0.474466 C -0.886589 -0.037769 -0.100339 H -1.190845 -0.435300 -1.080509 H -0.590643 1.008653 -0.284077 H -0.072192 -0.666654 0.322205 Methylamine-30water-NPT-pos-1_00180 FINAL SINGLE POINT ENERGY -95.743167814635 Magnitude (Debye) : 1.25384 N -2.072465 -0.098632 0.762955 H -1.876381 0.229229 1.704955 H -2.831008 0.485584 0.465770 C -0.888046 -0.050312 -0.096699 H -1.188309 -0.427198 -1.078065 H -0.549989 1.025036 -0.269511 H -0.083560 -0.680149 0.310135 Methylamine-30water-NPT-pos-1_00181 FINAL SINGLE POINT ENERGY -95.742339903204 Magnitude (Debye) : 1.21055 N -2.077315 -0.090678 0.767702 H -1.870159 0.224956 1.698502 H -2.822273 0.500956 0.453662 C -0.889730 -0.061907 -0.093217 H -1.183652 -0.419828 -1.074555 H -0.509976 1.031039 -0.251271 H -0.097286 -0.690286 0.297740 Methylamine-30water-NPT-pos-1_00182 FINAL SINGLE POINT ENERGY -95.741705228792 Magnitude (Debye) : 1.19369 N -2.082002 -0.083624 0.772595 H -1.859613 0.223490 1.695387 H -2.813964 0.518332 0.439124 C -0.891598 -0.071866 -0.089849 H -1.178060 -0.413577 -1.072124 H -0.473559 1.021808 -0.229238 H -0.110424 -0.700207 0.287326 Methylamine-30water-NPT-pos-1_00183 FINAL SINGLE POINT ENERGY -95.742232321431 Magnitude (Debye) : 1.21171 N -2.086443 -0.077510 0.777264 H -1.844977 0.226111 1.698057 H -2.805178 0.537017 0.423829 C -0.893634 -0.079798 -0.086528 H -1.172645 -0.408686 -1.072550 H -0.442794 0.995951 -0.203879 H -0.120258 -0.713119 0.280978 Methylamine-30water-NPT-pos-1_00184 FINAL SINGLE POINT ENERGY -95.743741971102 Magnitude (Debye) : 1.26310 N -2.090563 -0.072257 0.781571 H -1.827319 0.233097 1.705658 H -2.794559 0.555789 0.409870 C -0.895787 -0.085695 -0.083181 H -1.168179 -0.405092 -1.076512 H -0.418655 0.955234 -0.176057 H -0.125682 -0.731205 0.279840 Methylamine-30water-NPT-pos-1_00185 FINAL SINGLE POINT ENERGY -95.744850843918 Magnitude (Debye) : 1.33637 N -2.094276 -0.067722 0.785621 H -1.808515 0.243774 1.714559 H -2.781125 0.573541 0.399271 C -0.897951 -0.089995 -0.079741 H -1.164967 -0.402397 -1.083271 H -0.400713 0.904575 -0.146883 H -0.128001 -0.754868 0.283714 Methylamine-30water-NPT-pos-1_00186 FINAL SINGLE POINT ENERGY -95.744189171555 Magnitude (Debye) : 1.41422 N -2.097485 -0.063770 0.789643 H -1.790747 0.257000 1.720397 H -2.764821 0.589803 0.393492 C -0.900044 -0.093565 -0.076152 H -1.162908 -0.399970 -1.090948 H -0.386728 0.852054 -0.117546 H -0.130442 -0.782881 0.291266 Methylamine-30water-NPT-pos-1_00187 FINAL SINGLE POINT ENERGY -95.742200774348 Magnitude (Debye) : 1.48045 N -2.100099 -0.060327 0.793863 H -1.775872 0.271653 1.720022 H -2.746643 0.604954 0.393135 C -0.902106 -0.097540 -0.072373 H -1.161690 -0.397119 -1.097267 H -0.372626 0.807942 -0.089039 H -0.136781 -0.813198 0.300649 Methylamine-30water-NPT-pos-1_00188 FINAL SINGLE POINT ENERGY -95.741148419385 Magnitude (Debye) : 1.52526 N -2.102045 -0.057389 0.798407 H -1.764961 0.286926 1.712500 H -2.728351 0.620069 0.397904 C -0.904263 -0.102949 -0.068384 H -1.160984 -0.393224 -1.100322 H -0.354012 0.781232 -0.061885 H -0.150064 -0.843764 0.310094 Methylamine-30water-NPT-pos-1_00189 FINAL SINGLE POINT ENERGY -95.742098591316 Magnitude (Debye) : 1.54584 N -2.103285 -0.054995 0.803255 H -1.758064 0.302480 1.699318 H -2.711856 0.636409 0.406856 C -0.906502 -0.110240 -0.064156 H -1.160589 -0.387816 -1.099140 H -0.329327 0.774504 -0.036183 H -0.171915 -0.872966 0.318266 Methylamine-30water-NPT-pos-1_00190 FINAL SINGLE POINT ENERGY -95.743373359466 Magnitude (Debye) : 1.54536 N -2.103836 -0.053179 0.808227 H -1.754206 0.318481 1.683988 H -2.698530 0.654691 0.418832 C -0.908541 -0.119117 -0.059611 H -1.160502 -0.380627 -1.093914 H -0.301478 0.782344 -0.012051 H -0.202308 -0.899874 0.324432 Methylamine-30water-NPT-pos-1_00191 FINAL SINGLE POINT ENERGY -95.743335066897 Magnitude (Debye) : 1.53309 N -2.103784 -0.051911 0.813037 H -1.751699 0.335434 1.671010 H -2.688724 0.674501 0.432851 C -0.909995 -0.128849 -0.054612 H -1.160942 -0.371627 -1.085952 H -0.275765 0.795385 0.010109 H -0.239623 -0.924465 0.328528 Methylamine-30water-NPT-pos-1_00192 FINAL SINGLE POINT ENERGY -95.742150559289 Magnitude (Debye) : 1.52227 N -2.103245 -0.051065 0.817418 H -1.748841 0.353662 1.664167 H -2.681797 0.694245 0.448228 C -0.910606 -0.138652 -0.049010 H -1.162299 -0.360992 -1.077317 H -0.256926 0.804958 0.029789 H -0.280900 -0.947784 0.331127 Methylamine-30water-NPT-pos-1_00193 FINAL SINGLE POINT ENERGY -95.740886926554 Magnitude (Debye) : 1.52473 N -2.102332 -0.050398 0.821285 H -1.744737 0.372600 1.664828 H -2.676614 0.711712 0.464425 C -0.910337 -0.147866 -0.042712 H -1.165005 -0.349013 -1.070169 H -0.247769 0.805088 0.046633 H -0.322403 -0.971816 0.333242 Methylamine-30water-NPT-pos-1_00194 FINAL SINGLE POINT ENERGY -95.740346509386 Magnitude (Debye) : 1.54561 N -2.101119 -0.049603 0.824796 H -1.739647 0.390492 1.671499 H -2.672161 0.724914 0.480813 C -0.909330 -0.156055 -0.035723 H -1.169334 -0.335990 -1.065954 H -0.249008 0.792752 0.060577 H -0.360531 -0.998785 0.335872 Methylamine-30water-NPT-pos-1_00195 FINAL SINGLE POINT ENERGY -95.740603239577 Magnitude (Debye) : 1.58125 N -2.099655 -0.048385 0.828285 H -1.734612 0.404867 1.680980 H -2.667976 0.732758 0.496509 C -0.907831 -0.163097 -0.028154 H -1.175242 -0.322204 -1.064794 H -0.259364 0.767783 0.071917 H -0.392841 -1.029929 0.339392 Methylamine-30water-NPT-pos-1_00196 FINAL SINGLE POINT ENERGY -95.740817207552 Magnitude (Debye) : 1.62086 N -2.097982 -0.046563 0.832130 H -1.730781 0.413418 1.690065 H -2.664312 0.735347 0.510353 C -0.906148 -0.169281 -0.020192 H -1.182335 -0.307972 -1.065450 H -0.275513 0.732995 0.081365 H -0.418594 -1.064480 0.343173 Methylamine-30water-NPT-pos-1_00197 FINAL SINGLE POINT ENERGY -95.739928434209 Magnitude (Debye) : 1.65092 N -2.096147 -0.044106 0.836643 H -1.728896 0.414715 1.696753 H -2.662010 0.733853 0.521038 C -0.904679 -0.175308 -0.012069 H -1.189996 -0.293724 -1.065868 H -0.291954 0.694403 0.090082 H -0.438469 -1.099714 0.345761 Methylamine-30water-NPT-pos-1_00198 FINAL SINGLE POINT ENERGY -95.738281329287 Magnitude (Debye) : 1.66036 N -2.094202 -0.041129 0.841994 H -1.729064 0.408551 1.700743 H -2.662126 0.730005 0.527361 C -0.903921 -0.182141 -0.004029 H -1.197576 -0.279998 -1.063970 H -0.301464 0.660582 0.099589 H -0.453767 -1.132055 0.345502 Methylamine-30water-NPT-pos-1_00199 FINAL SINGLE POINT ENERGY -95.738004057483 Magnitude (Debye) : 1.64332 N -2.092210 -0.037833 0.848178 H -1.730734 0.395991 1.703453 H -2.665372 0.725331 0.528552 C -0.904334 -0.190641 0.003717 H -1.204555 -0.267349 -1.058320 H -0.297357 0.639458 0.111335 H -0.465703 -1.158388 0.341166 Methylamine-30water-NPT-pos-1_00200 FINAL SINGLE POINT ENERGY -95.739947344711 Magnitude (Debye) : 1.59859 N -2.090253 -0.034436 0.855004 H -1.732861 0.379146 1.707638 H -2.671600 0.720474 0.524588 C -0.906040 -0.201053 0.011063 H -1.210618 -0.256213 -1.048499 H -0.277356 0.633023 0.125934 H -0.475026 -1.176948 0.332297 Methylamine-30water-NPT-pos-1_00201 FINAL SINGLE POINT ENERGY -95.742110481679 Magnitude (Debye) : 1.52941 N -2.088415 -0.031113 0.862164 H -1.734309 0.360614 1.716440 H -2.679634 0.715002 0.516329 C -0.908700 -0.212837 0.018046 H -1.215699 -0.246808 -1.035224 H -0.245254 0.635568 0.142769 H -0.481905 -1.187726 0.319300 Methylamine-30water-NPT-pos-1_00202 FINAL SINGLE POINT ENERGY -95.742713789633 Magnitude (Debye) : 1.44538 N -2.086758 -0.027966 0.869361 H -1.734480 0.342675 1.731891 H -2.687623 0.707850 0.505378 C -0.911750 -0.225029 0.024809 H -1.219996 -0.239121 -1.020217 H -0.208159 0.637989 0.160444 H -0.485983 -1.192526 0.303328 Methylamine-30water-NPT-pos-1_00203 FINAL SINGLE POINT ENERGY -95.741985896452 Magnitude (Debye) : 1.36159 N -2.085288 -0.025028 0.876458 H -1.733841 0.326598 1.753538 H -2.693733 0.698087 0.493693 C -0.914689 -0.236677 0.031525 H -1.223926 -0.232933 -1.005802 H -0.172920 0.632607 0.177491 H -0.486547 -1.194651 0.286022 Methylamine-30water-NPT-pos-1_00204 FINAL SINGLE POINT ENERGY -95.741101810710 Magnitude (Debye) : 1.29362 N -2.083938 -0.022315 0.883526 H -1.733869 0.312605 1.778332 H -2.696796 0.685552 0.483088 C -0.917195 -0.247055 0.038337 H -1.227956 -0.227900 -0.994207 H -0.144486 0.614967 0.192767 H -0.482904 -1.198023 0.269105 Methylamine-30water-NPT-pos-1_00205 FINAL SINGLE POINT ENERGY -95.741079901560 Magnitude (Debye) : 1.25205 N -2.082590 -0.019882 0.890779 H -1.736385 0.300410 1.802010 H -2.696691 0.671104 0.474818 C -0.919100 -0.255774 0.045319 H -1.232375 -0.223663 -0.986756 H -0.125647 0.583751 0.205577 H -0.474966 -1.205810 0.253907 Methylamine-30water-NPT-pos-1_00206 FINAL SINGLE POINT ENERGY -95.742022753488 Magnitude (Debye) : 1.23920 N -2.081116 -0.017857 0.898448 H -1.742766 0.289800 1.820877 H -2.694345 0.656459 0.469371 C -0.920336 -0.262835 0.052440 H -1.237117 -0.219979 -0.983336 H -0.117053 0.540357 0.215729 H -0.463827 -1.219133 0.241050 Methylamine-30water-NPT-pos-1_00207 FINAL SINGLE POINT ENERGY -95.742966577704 Magnitude (Debye) : 1.24870 N -2.079413 -0.016420 0.906671 H -1.753453 0.280950 1.833069 H -2.691342 0.643669 0.466556 C -0.920929 -0.268637 0.059571 H -1.241756 -0.216778 -0.982457 H -0.117041 0.488690 0.223585 H -0.451861 -1.236805 0.230493 Methylamine-30water-NPT-pos-1_00208 FINAL SINGLE POINT ENERGY -95.742633793773 Magnitude (Debye) : 1.26786 N -2.077435 -0.015759 0.915421 H -1.767797 0.274505 1.839090 H -2.689228 0.634399 0.465883 C -0.921057 -0.273884 0.066496 H -1.245664 -0.214140 -0.981870 H -0.121312 0.435030 0.230130 H -0.442191 -1.256247 0.221851 Methylamine-30water-NPT-pos-1_00209 FINAL SINGLE POINT ENERGY -95.740958278680 Magnitude (Debye) : 1.28298 N -2.075218 -0.016011 0.924467 H -1.784202 0.271523 1.841702 H -2.688804 0.629272 0.467050 C -0.921078 -0.279420 0.072968 H -1.248244 -0.212187 -0.979378 H -0.123138 0.387329 0.236906 H -0.437859 -1.274798 0.214729 Methylamine-30water-NPT-pos-1_00210 FINAL SINGLE POINT ENERGY -95.739743743907 Magnitude (Debye) : 1.28452 N -2.072861 -0.017224 0.933416 H -1.800549 0.273223 1.844986 H -2.689792 0.627664 0.470230 C -0.921413 -0.285982 0.078786 H -1.249111 -0.210965 -0.973537 H -0.115471 0.352921 0.245538 H -0.441147 -1.290595 0.208915 Methylamine-30water-NPT-pos-1_00211 FINAL SINGLE POINT ENERGY -95.740490060034 Magnitude (Debye) : 1.26941 N -2.070486 -0.019350 0.941880 H -1.814887 0.280477 1.852473 H -2.691123 0.628102 0.475938 C -0.922228 -0.293878 0.083911 H -1.248204 -0.210328 -0.964059 H -0.095230 0.334959 0.256813 H -0.453186 -1.302897 0.204445 Methylamine-30water-NPT-pos-1_00212 FINAL SINGLE POINT ENERGY -95.742094578250 Magnitude (Debye) : 1.24146 N -2.068192 -0.022249 0.949667 H -1.826074 0.293186 1.865025 H -2.691574 0.628983 0.484630 C -0.923234 -0.302866 0.088514 H -1.245815 -0.209899 -0.951919 H -0.065947 0.330793 0.270088 H -0.473824 -1.312119 0.201586 Methylamine-30water-NPT-pos-1_00213 FINAL SINGLE POINT ENERGY -95.742649838579 Magnitude (Debye) : 1.21113 N -2.066022 -0.025721 0.956885 H -1.833889 0.310008 1.880152 H -2.690374 0.629191 0.496293 C -0.923897 -0.312346 0.092925 H -1.242544 -0.209114 -0.939107 H -0.035357 0.334278 0.283768 H -0.501693 -1.319800 0.200773 Methylamine-30water-NPT-pos-1_00214 FINAL SINGLE POINT ENERGY -95.741891040752 Magnitude (Debye) : 1.19230 N -2.063982 -0.029556 0.963844 H -1.838582 0.328740 1.893483 H -2.687499 0.628367 0.510259 C -0.923762 -0.321644 0.097497 H -1.239129 -0.207360 -0.928012 H -0.011116 0.339071 0.296221 H -0.534496 -1.328399 0.202486 Methylamine-30water-NPT-pos-1_00215 FINAL SINGLE POINT ENERGY -95.741027870282 Magnitude (Debye) : 1.19617 N -2.062066 -0.033584 0.970894 H -1.840347 0.347049 1.901029 H -2.683649 0.626837 0.525262 C -0.922618 -0.330187 0.102502 H -1.236183 -0.204166 -0.920521 H 0.001532 0.340314 0.306323 H -0.569560 -1.340668 0.207080 Methylamine-30water-NPT-pos-1_00216 FINAL SINGLE POINT ENERGY -95.741204997425 Magnitude (Debye) : 1.22654 N -2.060277 -0.037692 0.978285 H -1.839056 0.363142 1.900725 H -2.679926 0.625261 0.539710 C -0.920480 -0.337616 0.108052 H -1.233946 -0.199408 -0.917204 H 0.000232 0.335001 0.313615 H -0.604524 -1.358460 0.214581 Methylamine-30water-NPT-pos-1_00217 FINAL SINGLE POINT ENERGY -95.742369125908 Magnitude (Debye) : 1.27885 N -2.058629 -0.041818 0.986087 H -1.834197 0.376175 1.892953 H -2.677340 0.624145 0.552100 C -0.917540 -0.343873 0.114088 H -1.232190 -0.193415 -0.917038 H -0.014531 0.322017 0.318317 H -0.637819 -1.381539 0.224541 Methylamine-30water-NPT-pos-1_00218 FINAL SINGLE POINT ENERGY -95.743212976013 Magnitude (Debye) : 1.34222 N -2.057156 -0.045931 0.994175 H -1.824952 0.386433 1.880342 H -2.676362 0.623414 0.561402 C -0.914164 -0.349239 0.120411 H -1.230360 -0.186937 -0.917864 H -0.039369 0.302288 0.321359 H -0.668643 -1.407303 0.236049 Methylamine-30water-NPT-pos-1_00219 FINAL SINGLE POINT ENERGY -95.742388939163 Magnitude (Debye) : 1.40345 N -2.055908 -0.050006 1.002263 H -1.810383 0.395202 1.866941 H -2.676743 0.622289 0.567272 C -0.910921 -0.354285 0.126745 H -1.227845 -0.180945 -0.917274 H -0.067831 0.279055 0.324430 H -0.696556 -1.431764 0.247920 Methylamine-30water-NPT-pos-1_00220 FINAL SINGLE POINT ENERGY -95.740220037511 Magnitude (Debye) : 1.45178 N -2.054939 -0.054006 1.010042 H -1.789811 0.404162 1.856690 H -2.677724 0.619572 0.570018 C -0.908575 -0.359757 0.132795 H -1.224236 -0.176382 -0.913451 H -0.090897 0.257674 0.329863 H -0.721096 -1.451064 0.258965 Methylamine-30water-NPT-pos-1_00221 FINAL SINGLE POINT ENERGY -95.738996640620 Magnitude (Debye) : 1.48198 N -2.054279 -0.057852 1.017336 H -1.763378 0.414406 1.851541 H -2.678450 0.614166 0.570376 C -0.907886 -0.366337 0.138330 H -1.219445 -0.173927 -0.905698 H -0.099673 0.243732 0.340000 H -0.741630 -1.462688 0.268225 Methylamine-30water-NPT-pos-1_00222 FINAL SINGLE POINT ENERGY -95.739934302808 Magnitude (Debye) : 1.49373 N -2.053886 -0.061411 1.024205 H -1.732496 0.425678 1.850452 H -2.678379 0.605548 0.569201 C -0.909195 -0.374294 0.143298 H -1.213706 -0.173827 -0.894596 H -0.090412 0.239332 0.355913 H -0.757355 -1.466094 0.275125 Methylamine-30water-NPT-pos-1_00223 FINAL SINGLE POINT ENERGY -95.741133514737 Magnitude (Debye) : 1.48990 N -2.053630 -0.064529 1.030891 H -1.699752 0.436534 1.850198 H -2.677502 0.593979 0.567203 C -0.912194 -0.383299 0.147883 H -1.207487 -0.175836 -0.881875 H -0.067276 0.241069 0.376543 H -0.767401 -1.462904 0.279547 Methylamine-30water-NPT-pos-1_00224 FINAL SINGLE POINT ENERGY -95.740724450356 Magnitude (Debye) : 1.47658 N -2.053330 -0.067097 1.037689 H -1.668275 0.445213 1.847244 H -2.676363 0.580418 0.564807 C -0.916181 -0.392634 0.152420 H -1.201377 -0.179312 -0.869977 H -0.039161 0.242519 0.399335 H -0.770971 -1.456689 0.281807 Methylamine-30water-NPT-pos-1_00225 FINAL SINGLE POINT ENERGY -95.739279233784 Magnitude (Debye) : 1.46247 N -2.052803 -0.069090 1.044817 H -1.640914 0.450532 1.839318 H -2.675837 0.566186 0.562175 C -0.920459 -0.401545 0.157241 H -1.195917 -0.183445 -0.861307 H -0.014789 0.237934 0.421533 H -0.767527 -1.452160 0.282510 Methylamine-30water-NPT-pos-1_00226 FINAL SINGLE POINT ENERGY -95.738467690700 Magnitude (Debye) : 1.45615 N -2.051904 -0.070573 1.052332 H -1.619575 0.452446 1.826167 H -2.676740 0.552496 0.559403 C -0.924523 -0.409475 0.162552 H -1.191396 -0.187571 -0.857325 H -0.000231 0.223922 0.440970 H -0.757026 -1.453559 0.282291 Methylamine-30water-NPT-pos-1_00227 FINAL SINGLE POINT ENERGY -95.739028687828 Magnitude (Debye) : 1.46316 N -2.050559 -0.071681 1.060097 H -1.604812 0.452277 1.809649 H -2.679443 0.540038 0.556753 C -0.928075 -0.416217 0.168387 H -1.187724 -0.191418 -0.857891 H 0.001557 0.199577 0.456334 H -0.740201 -1.462737 0.281515 Methylamine-30water-NPT-pos-1_00228 FINAL SINGLE POINT ENERGY -95.740153130407 Magnitude (Debye) : 1.48404 N -2.048791 -0.072598 1.067802 H -1.595749 0.452609 1.793340 H -2.683695 0.528807 0.554785 C -0.930998 -0.421961 0.174608 H -1.184485 -0.195167 -0.861292 H -0.009311 0.166228 0.467259 H -0.718756 -1.478235 0.280162 Methylamine-30water-NPT-pos-1_00229 FINAL SINGLE POINT ENERGY -95.740483707690 Magnitude (Debye) : 1.51370 N -2.046705 -0.073514 1.075062 H -1.590542 0.456652 1.781472 H -2.688783 0.518270 0.554255 C -0.933356 -0.427228 0.180946 H -1.181154 -0.199288 -0.864940 H -0.029550 0.127290 0.474424 H -0.695260 -1.496197 0.277962 Methylamine-30water-NPT-pos-1_00230 FINAL SINGLE POINT ENERGY -95.739426265116 Magnitude (Debye) : 1.54283 N -2.044434 -0.074567 1.081584 H -1.587492 0.466943 1.777141 H -2.693926 0.507749 0.555846 C -0.935441 -0.432731 0.187054 H -1.177342 -0.204279 -0.866313 H -0.052590 0.088104 0.479652 H -0.672702 -1.512321 0.274666 Methylamine-30water-NPT-pos-1_00231 FINAL SINGLE POINT ENERGY -95.737819021490 Magnitude (Debye) : 1.56137 N -2.042055 -0.075779 1.087320 H -1.586257 0.483924 1.780609 H -2.698639 0.496794 0.559882 C -0.937738 -0.439200 0.192573 H -1.172950 -0.210432 -0.863727 H -0.069457 0.055150 0.485675 H -0.653947 -1.523427 0.270227 Methylamine-30water-NPT-pos-1_00232 FINAL SINGLE POINT ENERGY -95.737447569529 Magnitude (Debye) : 1.56231 N -2.039547 -0.077040 1.092473 H -1.588076 0.505549 1.789161 H -2.702933 0.485373 0.566156 C -0.940681 -0.447153 0.197261 H -1.168199 -0.217664 -0.856760 H -0.072217 0.033856 0.495006 H -0.641266 -1.528167 0.264891 Methylamine-30water-NPT-pos-1_00233 FINAL SINGLE POINT ENERGY -95.738666603023 Magnitude (Debye) : 1.54394 N -2.036852 -0.078179 1.097381 H -1.594774 0.528303 1.798695 H -2.707280 0.473810 0.573958 C -0.944261 -0.456653 0.201150 H -1.163553 -0.225458 -0.846347 H -0.059107 0.025739 0.508156 H -0.636018 -1.527105 0.259203 Methylamine-30water-NPT-pos-1_00234 FINAL SINGLE POINT ENERGY -95.739772046746 Magnitude (Debye) : 1.51068 N -2.033933 -0.079045 1.102356 H -1.607544 0.548703 1.805599 H -2.712371 0.462544 0.582289 C -0.947930 -0.467272 0.204572 H -1.159610 -0.232912 -0.834536 H -0.035938 0.027819 0.523050 H -0.638492 -1.522566 0.253957 Methylamine-30water-NPT-pos-1_00235 FINAL SINGLE POINT ENERGY -95.739678089177 Magnitude (Debye) : 1.47224 N -2.030816 -0.079552 1.107580 H -1.626271 0.564416 1.807868 H -2.718755 0.451804 0.590171 C -0.950955 -0.478282 0.207998 H -1.156968 -0.238953 -0.823886 H -0.011897 0.034954 0.536448 H -0.647934 -1.518316 0.250076 Methylamine-30water-NPT-pos-1_00236 FINAL SINGLE POINT ENERGY -95.739013057696 Magnitude (Debye) : 1.43958 N -2.027598 -0.079700 1.113051 H -1.649408 0.574830 1.805476 H -2.726523 0.441357 0.596918 C -0.952776 -0.488898 0.211834 H -1.156060 -0.242670 -0.816532 H 0.005050 0.042273 0.545577 H -0.662846 -1.518824 0.248437 Methylamine-30water-NPT-pos-1_00237 FINAL SINGLE POINT ENERGY -95.738860557099 Magnitude (Debye) : 1.42000 N -2.024431 -0.079574 1.118586 H -1.674229 0.581216 1.800287 H -2.735222 0.430465 0.602243 C -0.953117 -0.498454 0.216296 H -1.157007 -0.243667 -0.813284 H 0.010039 0.046195 0.548813 H -0.681569 -1.527814 0.249667 Methylamine-30water-NPT-pos-1_00238 FINAL SINGLE POINT ENERGY -95.739679899465 Magnitude (Debye) : 1.41476 N -2.021506 -0.079334 1.123874 H -1.697394 0.586377 1.795487 H -2.744048 0.418102 0.606167 C -0.951950 -0.506562 0.221383 H -1.159583 -0.242274 -0.813262 H 0.001512 0.044608 0.545754 H -0.702945 -1.546466 0.254007 Methylamine-30water-NPT-pos-1_00239 FINAL SINGLE POINT ENERGY -95.740968380526 Magnitude (Debye) : 1.41978 N -2.019014 -0.079157 1.128614 H -1.715855 0.593495 1.794307 H -2.752205 0.403322 0.608831 C -0.949469 -0.513220 0.226914 H -1.163328 -0.239481 -0.814329 H -0.018890 0.036943 0.537167 H -0.726569 -1.572495 0.261287 Methylamine-30water-NPT-pos-1_00240 FINAL SINGLE POINT ENERGY -95.741541589729 Magnitude (Debye) : 1.42769 N -2.017091 -0.079140 1.132663 H -1.727805 0.604337 1.798240 H -2.759226 0.385607 0.610330 C -0.946115 -0.518793 0.232602 H -1.167747 -0.236650 -0.814006 H -0.046264 0.024388 0.524975 H -0.752443 -1.601003 0.271016 Methylamine-30water-NPT-pos-1_00241 FINAL SINGLE POINT ENERGY -95.740449403625 Magnitude (Debye) : 1.43059 N -2.015777 -0.079226 1.136122 H -1.733112 0.618079 1.805991 H -2.765117 0.365065 0.610627 C -0.942603 -0.523901 0.238115 H -1.172475 -0.235143 -0.810357 H -0.072517 0.010087 0.512181 H -0.780421 -1.626434 0.282524 Methylamine-30water-NPT-pos-1_00242 FINAL SINGLE POINT ENERGY -95.738559085246 Magnitude (Debye) : 1.42343 N -2.015025 -0.079242 1.139275 H -1.732934 0.631842 1.814169 H -2.770318 0.342401 0.609574 C -0.939838 -0.529239 0.243157 H -1.177356 -0.236021 -0.802531 H -0.087801 -0.001471 0.502330 H -0.809888 -1.644325 0.295109 Methylamine-30water-NPT-pos-1_00243 FINAL SINGLE POINT ENERGY -95.738141498995 Magnitude (Debye) : 1.40572 N -2.014735 -0.079003 1.142445 H -1.728957 0.642391 1.819049 H -2.775487 0.318691 0.607037 C -0.938565 -0.535306 0.247592 H -1.182405 -0.239833 -0.790933 H -0.084699 -0.006843 0.498114 H -0.839731 -1.652279 0.308141 Methylamine-30water-NPT-pos-1_00244 FINAL SINGLE POINT ENERGY -95.739429212346 Magnitude (Debye) : 1.38024 N -2.014784 -0.078388 1.145861 H -1.722771 0.647616 1.818023 H -2.781137 0.295060 0.603083 C -0.938948 -0.542117 0.251547 H -1.187708 -0.246535 -0.777095 H -0.063214 -0.006656 0.499902 H -0.868473 -1.650361 0.321153 Methylamine-30water-NPT-pos-1_00245 FINAL SINGLE POINT ENERGY -95.740296859687 Magnitude (Debye) : 1.35148 N -2.015058 -0.077385 1.149582 H -1.715484 0.647306 1.810297 H -2.787330 0.272421 0.598153 C -0.940540 -0.549183 0.255367 H -1.193333 -0.255545 -0.763332 H -0.030834 -0.005556 0.505875 H -0.894496 -1.641147 0.333888 Methylamine-30water-NPT-pos-1_00246 FINAL SINGLE POINT ENERGY -95.739517433399 Magnitude (Debye) : 1.32495 N -2.015468 -0.076098 1.153477 H -1.707518 0.643344 1.797021 H -2.793590 0.251374 0.593098 C -0.942666 -0.555779 0.259441 H -1.199251 -0.265954 -0.752156 H 0.002371 -0.009077 0.513532 H -0.916308 -1.629387 0.346309 Methylamine-30water-NPT-pos-1_00247 FINAL SINGLE POINT ENERGY -95.737940675133 Magnitude (Debye) : 1.30558 N -2.015970 -0.074737 1.157275 H -1.698584 0.639400 1.780943 H -2.799125 0.232279 0.588996 C -0.944759 -0.561223 0.264048 H -1.205263 -0.276852 -0.745524 H 0.028002 -0.021120 0.520861 H -0.932800 -1.620933 0.358538 Methylamine-30water-NPT-pos-1_00248 FINAL SINGLE POINT ENERGY -95.737302924042 Magnitude (Debye) : 1.29607 N -2.016567 -0.073558 1.160684 H -1.688000 0.639871 1.765427 H -2.803238 0.215423 0.586822 C -0.946496 -0.565088 0.269289 H -1.210922 -0.287659 -0.744117 H 0.040900 -0.043276 0.526709 H -0.943418 -1.620667 0.370673 Methylamine-30water-NPT-pos-1_00249 FINAL SINGLE POINT ENERGY -95.738368829041 Magnitude (Debye) : 1.29714 N -2.017251 -0.072744 1.163538 H -1.675437 0.647978 1.752790 H -2.805692 0.201167 0.587117 C -0.947820 -0.567366 0.275088 H -1.215530 -0.298280 -0.747064 H 0.039402 -0.074990 0.530786 H -0.948183 -1.630220 0.382533 Methylamine-30water-NPT-pos-1_00250 FINAL SINGLE POINT ENERGY -95.739914616917 Magnitude (Debye) : 1.30825 N -2.017949 -0.072291 1.165906 H -1.661721 0.664009 1.742948 H -2.806872 0.189997 0.589807 C -0.948945 -0.568517 0.281236 H -1.218255 -0.309013 -0.752285 H 0.025461 -0.113799 0.533668 H -0.947635 -1.647213 0.393543 Methylamine-30water-NPT-pos-1_00251 FINAL SINGLE POINT ENERGY -95.740005401021 Magnitude (Debye) : 1.32702 N -2.018508 -0.071998 1.168064 H -1.648897 0.685234 1.733639 H -2.807656 0.182451 0.594270 C -0.950363 -0.569341 0.287435 H -1.218333 -0.320285 -0.757240 H 0.004859 -0.155510 0.536844 H -0.942753 -1.666746 0.402893 Methylamine-30water-NPT-pos-1_00252 FINAL SINGLE POINT ENERGY -95.738490171379 Magnitude (Debye) : 1.34897 N -2.018754 -0.071578 1.170346 H -1.639399 0.707549 1.721970 H -2.809048 0.178944 0.599639 C -0.952783 -0.570749 0.293349 H -1.215255 -0.332380 -0.759728 H -0.013280 -0.194742 0.542624 H -0.934878 -1.683736 0.409837 Methylamine-30water-NPT-pos-1_00253 FINAL SINGLE POINT ENERGY -95.737664226689 Magnitude (Debye) : 1.36910 N -2.018565 -0.070775 1.172992 H -1.635073 0.727362 1.705884 H -2.811673 0.179549 0.605206 C -0.956884 -0.573502 0.298687 H -1.208866 -0.345248 -0.758463 H -0.019452 -0.226439 0.553436 H -0.925562 -1.694559 0.413933 Methylamine-30water-NPT-pos-1_00254 FINAL SINGLE POINT ENERGY -95.739159238949 Magnitude (Debye) : 1.38412 N -2.017915 -0.069436 1.176076 H -1.636588 0.742742 1.684829 H -2.815443 0.183858 0.610717 C -0.962843 -0.577972 0.303342 H -1.199356 -0.358418 -0.753378 H -0.009518 -0.248087 0.570328 H -0.916357 -1.697693 0.415145 Methylamine-30water-NPT-pos-1_00255 FINAL SINGLE POINT ENERGY -95.741369704601 Magnitude (Debye) : 1.39403 N -2.016875 -0.067533 1.179494 H -1.643253 0.753867 1.659805 H -2.819560 0.190960 0.616376 C -0.970077 -0.584077 0.307474 H -1.187201 -0.371005 -0.745646 H 0.011944 -0.260512 0.591982 H -0.908617 -1.693774 0.413861 Methylamine-30water-NPT-pos-1_00256 FINAL SINGLE POINT ENERGY -95.742099137748 Magnitude (Debye) : 1.40219 N -2.015604 -0.065170 1.183023 H -1.653148 0.762965 1.633061 H -2.822925 0.199578 0.622566 C -0.977560 -0.591417 0.311425 H -1.173080 -0.381834 -0.737388 H 0.035125 -0.266361 0.615510 H -0.903363 -1.685426 0.410834 Methylamine-30water-NPT-pos-1_00257 FINAL SINGLE POINT ENERGY -95.741309812720 Magnitude (Debye) : 1.41273 N -2.014316 -0.062543 1.186414 H -1.663600 0.773598 1.607419 H -2.824676 0.208304 0.629478 C -0.984327 -0.599459 0.315550 H -1.157752 -0.389682 -0.730995 H 0.050663 -0.268311 0.637979 H -0.901222 -1.676851 0.407058 Methylamine-30water-NPT-pos-1_00258 FINAL SINGLE POINT ENERGY -95.740521351489 Magnitude (Debye) : 1.42759 N -2.013218 -0.059834 1.189496 H -1.672043 0.789008 1.585245 H -2.824604 0.215841 0.636863 C -0.989733 -0.607655 0.320087 H -1.141907 -0.393584 -0.728167 H 0.052541 -0.268380 0.657279 H -0.902478 -1.672892 0.403563 Methylamine-30water-NPT-pos-1_00259 FINAL SINGLE POINT ENERGY -95.740918443800 Magnitude (Debye) : 1.44595 N -2.012445 -0.057086 1.192245 H -1.676964 0.810051 1.567458 H -2.823253 0.221198 0.643999 C -0.993489 -0.615565 0.325096 H -1.126074 -0.393133 -0.729109 H 0.038579 -0.267898 0.672326 H -0.907230 -1.677394 0.401149 Methylamine-30water-NPT-pos-1_00260 FINAL SINGLE POINT ENERGY -95.742117649849 Magnitude (Debye) : 1.46565 N -2.012029 -0.054136 1.194778 H -1.678271 0.834335 1.553349 H -2.821737 0.223776 0.649887 C -0.995629 -0.622979 0.330462 H -1.110649 -0.388620 -0.732365 H 0.010259 -0.267540 0.683105 H -0.915577 -1.691436 0.400188 Methylamine-30water-NPT-pos-1_00261 FINAL SINGLE POINT ENERGY -95.742696134323 Magnitude (Debye) : 1.48411 N -2.011937 -0.050708 1.197263 H -1.676857 0.857414 1.541327 H -2.821319 0.223326 0.653592 C -0.996473 -0.629985 0.335930 H -1.095997 -0.380963 -0.735426 H -0.027396 -0.267226 0.690752 H -0.927656 -1.712679 0.400603 Methylamine-30water-NPT-pos-1_00262 FINAL SINGLE POINT ENERGY -95.741736783397 Magnitude (Debye) : 1.49866 N -2.012126 -0.046553 1.199814 H -1.673871 0.874928 1.529868 H -2.822905 0.219814 0.654616 C -0.996612 -0.636904 0.341169 H -1.082528 -0.371445 -0.735696 H -0.066117 -0.265961 0.697628 H -0.943473 -1.736415 0.402035 Methylamine-30water-NPT-pos-1_00263 FINAL SINGLE POINT ENERGY -95.740107855281 Magnitude (Debye) : 1.50733 N -2.012576 -0.041557 1.202432 H -1.670185 0.884208 1.518073 H -2.826680 0.213311 0.653115 C -0.996790 -0.644138 0.345841 H -1.070692 -0.361394 -0.731315 H -0.095953 -0.262067 0.706933 H -0.962693 -1.757470 0.404045 Methylamine-30water-NPT-pos-1_00264 FINAL SINGLE POINT ENERGY -95.739626862822 Magnitude (Debye) : 1.50963 N -2.013298 -0.035786 1.204995 H -1.666145 0.885021 1.505845 H -2.832047 0.203957 0.649874 C -0.997599 -0.651957 0.349742 H -1.060887 -0.351901 -0.721614 H -0.109177 -0.254439 0.721317 H -0.984575 -1.771762 0.406258 Methylamine-30water-NPT-pos-1_00265 FINAL SINGLE POINT ENERGY -95.740405974792 Magnitude (Debye) : 1.50653 N -2.014335 -0.029489 1.207292 H -1.661485 0.879665 1.493826 H -2.837900 0.192040 0.646025 C -0.999131 -0.660302 0.352954 H -1.053366 -0.343630 -0.707239 H -0.104653 -0.244377 0.741023 H -1.008057 -1.777174 0.408434 Methylamine-30water-NPT-pos-1_00266 FINAL SINGLE POINT ENERGY -95.740744264593 Magnitude (Debye) : 1.49980 N -2.015757 -0.023066 1.209096 H -1.655427 0.872466 1.483167 H -2.843096 0.178093 0.642643 C -1.000974 -0.668759 0.355864 H -1.048193 -0.336737 -0.690001 H -0.087977 -0.235832 0.763558 H -1.031966 -1.773933 0.410478 Methylamine-30water-NPT-pos-1_00267 FINAL SINGLE POINT ENERGY -95.739839910194 Magnitude (Debye) : 1.49095 N -2.017639 -0.016958 1.210236 H -1.647081 0.868366 1.475062 H -2.846868 0.162953 0.640409 C -1.002546 -0.676714 0.359003 H -1.045248 -0.330929 -0.672502 H -0.067339 -0.233564 0.785294 H -1.055255 -1.764631 0.412419 Methylamine-30water-NPT-pos-1_00268 FINAL SINGLE POINT ENERGY -95.738531109685 Magnitude (Debye) : 1.48034 N -2.019998 -0.011489 1.210664 H -1.636233 0.870698 1.470086 H -2.849070 0.147726 0.639408 C -1.003392 -0.683535 0.362855 H -1.044261 -0.325667 -0.657474 H -0.049782 -0.241281 0.803127 H -1.077219 -1.753781 0.414364 Methylamine-30water-NPT-pos-1_00269 FINAL SINGLE POINT ENERGY -95.737970930541 Magnitude (Debye) : 1.46750 N -2.022741 -0.006733 1.210480 H -1.624051 0.879447 1.467763 H -2.850189 0.133668 0.639139 C -1.003276 -0.688700 0.367743 H -1.044842 -0.320508 -0.646927 H -0.039738 -0.260900 0.815199 H -1.097596 -1.746582 0.416403 Methylamine-30water-NPT-pos-1_00270 FINAL SINGLE POINT ENERGY -95.738629089543 Magnitude (Debye) : 1.45260 N -2.025655 -0.002536 1.209884 H -1.612987 0.891539 1.466743 H -2.851100 0.121994 0.638738 C -1.002200 -0.691923 0.373758 H -1.046499 -0.315444 -0.641450 H -0.038809 -0.292504 0.821038 H -1.116472 -1.746872 0.418482 Methylamine-30water-NPT-pos-1_00271 FINAL SINGLE POINT ENERGY -95.739998038637 Magnitude (Debye) : 1.43731 N -2.028473 0.001338 1.209089 H -1.605846 0.902840 1.465475 H -2.852633 0.113684 0.637351 C -1.000408 -0.693279 0.380754 H -1.048644 -0.311019 -0.640039 H -0.045723 -0.334485 0.821579 H -1.134028 -1.755238 0.420308 Methylamine-30water-NPT-pos-1_00272 FINAL SINGLE POINT ENERGY -95.740939876460 Magnitude (Debye) : 1.42406 N -2.030950 0.005071 1.208235 H -1.604762 0.910143 1.462820 H -2.855098 0.109342 0.634518 C -0.998401 -0.693205 0.388374 H -1.050611 -0.308153 -0.640575 H -0.056245 -0.383759 0.819185 H -1.150317 -1.768777 0.421391 Methylamine-30water-NPT-pos-1_00273 FINAL SINGLE POINT ENERGY -95.740934009043 Magnitude (Debye) : 1.41465 N -2.032932 0.008710 1.207352 H -1.610582 0.912280 1.458375 H -2.858047 0.109143 0.630335 C -0.996891 -0.692347 0.396120 H -1.051679 -0.307761 -0.640629 H -0.063590 -0.436311 0.817425 H -1.165281 -1.782720 0.421211 Methylamine-30water-NPT-pos-1_00274 FINAL SINGLE POINT ENERGY -95.740869552389 Magnitude (Debye) : 1.40937 N -2.034382 0.012161 1.206377 H -1.622683 0.910446 1.452546 H -2.860423 0.112855 0.625314 C -0.996604 -0.691337 0.403490 H -1.051119 -0.310396 -0.638226 H -0.060622 -0.488340 0.820024 H -1.178929 -1.792507 0.419379 Methylamine-30water-NPT-pos-1_00275 FINAL SINGLE POINT ENERGY -95.741668853275 Magnitude (Debye) : 1.40748 N -2.035389 0.015211 1.205203 H -1.639159 0.907912 1.446432 H -2.861010 0.119920 0.620016 C -0.997909 -0.690613 0.410182 H -1.048240 -0.316019 -0.632344 H -0.044110 -0.537505 0.828942 H -1.191482 -1.795145 0.415736 Methylamine-30water-NPT-pos-1_00276 FINAL SINGLE POINT ENERGY -95.742673335818 Magnitude (Debye) : 1.40828 N -2.036123 0.017608 1.203744 H -1.657413 0.908936 1.441478 H -2.858945 0.129557 0.614681 C -1.000575 -0.690384 0.416219 H -1.042443 -0.323935 -0.623138 H -0.017621 -0.583008 0.843165 H -1.203431 -1.789725 0.410382 Methylamine-30water-NPT-pos-1_00277 FINAL SINGLE POINT ENERGY -95.742852958858 Magnitude (Debye) : 1.41158 N -2.036758 0.019200 1.201990 H -1.675129 0.916774 1.438878 H -2.854038 0.140893 0.609037 C -1.003934 -0.690719 0.421874 H -1.033264 -0.332871 -0.611896 H 0.010573 -0.624517 0.859679 H -1.215536 -1.777471 0.403634 Methylamine-30water-NPT-pos-1_00278 FINAL SINGLE POINT ENERGY -95.742135389023 Magnitude (Debye) : 1.41689 N -2.037401 0.020065 1.200042 H -1.691157 0.931630 1.438992 H -2.846802 0.153072 0.602363 C -1.007254 -0.691601 0.427492 H -1.020391 -0.341187 -0.600671 H 0.031961 -0.661416 0.875393 H -1.228802 -1.761489 0.395933 Methylamine-30water-NPT-pos-1_00279 FINAL SINGLE POINT ENERGY -95.741185784728 Magnitude (Debye) : 1.42279 N -2.038072 0.020528 1.198080 H -1.705587 0.950274 1.441229 H -2.838179 0.165325 0.593776 C -1.009966 -0.692936 0.433348 H -1.003660 -0.347228 -0.591571 H 0.040602 -0.692862 0.888273 H -1.244385 -1.746118 0.387707 Methylamine-30water-NPT-pos-1_00280 FINAL SINGLE POINT ENERGY -95.740883384233 Magnitude (Debye) : 1.42747 N -2.038749 0.021021 1.196287 H -1.719033 0.967729 1.444498 H -2.829097 0.176977 0.582630 C -1.011746 -0.694583 0.439561 H -0.983066 -0.349736 -0.585871 H 0.033890 -0.718105 0.897617 H -1.263367 -1.735642 0.379244 Methylamine-30water-NPT-pos-1_00281 FINAL SINGLE POINT ENERGY -95.741610327535 Magnitude (Debye) : 1.42994 N -2.039421 0.021921 1.194768 H -1.731876 0.979510 1.447786 H -2.820065 0.187404 0.568840 C -1.012538 -0.696436 0.446040 H -0.958830 -0.348175 -0.583362 H 0.012565 -0.736750 0.904054 H -1.286352 -1.732575 0.370657 Methylamine-30water-NPT-pos-1_00282 FINAL SINGLE POINT ENERGY -95.742623104245 Magnitude (Debye) : 1.43066 N -2.040118 0.023443 1.193509 H -1.743891 0.983106 1.450549 H -2.811034 0.196032 0.552966 C -1.012582 -0.698505 0.452473 H -0.931485 -0.342806 -0.582358 H -0.019300 -0.748947 0.909583 H -1.313062 -1.736439 0.361962 Methylamine-30water-NPT-pos-1_00283 FINAL SINGLE POINT ENERGY -95.742694049111 Magnitude (Debye) : 1.43097 N -2.040921 0.025600 1.192384 H -1.754215 0.978554 1.452866 H -2.801566 0.202399 0.536018 C -1.012425 -0.700911 0.458380 H -0.901906 -0.334482 -0.580351 H -0.054442 -0.755502 0.917608 H -1.342210 -1.744044 0.353204 Methylamine-30water-NPT-pos-1_00284 FINAL SINGLE POINT ENERGY -95.741817101693 Magnitude (Debye) : 1.43193 N -2.041961 0.028219 1.191200 H -1.761480 0.968402 1.455434 H -2.791209 0.206277 0.519114 C -1.012809 -0.703808 0.463214 H -0.871199 -0.324294 -0.574888 H -0.083686 -0.757826 0.932494 H -1.371782 -1.751023 0.344500 Methylamine-30water-NPT-pos-1_00285 FINAL SINGLE POINT ENERGY -95.741528926229 Magnitude (Debye) : 1.43403 N -2.043403 0.030989 1.189753 H -1.764086 0.956998 1.459377 H -2.779836 0.207801 0.503140 C -1.014353 -0.707315 0.466568 H -0.840498 -0.313248 -0.564256 H -0.099637 -0.757606 0.957920 H -1.399541 -1.753514 0.336012 Methylamine-30water-NPT-pos-1_00286 FINAL SINGLE POINT ENERGY -95.742508549277 Magnitude (Debye) : 1.43754 N -2.045406 0.033582 1.187890 H -1.760690 0.948887 1.465785 H -2.767841 0.207533 0.488552 C -1.017156 -0.711490 0.468411 H -0.810748 -0.302045 -0.547834 H -0.101325 -0.756342 0.994367 H -1.423516 -1.749243 0.327875 Methylamine-30water-NPT-pos-1_00287 FINAL SINGLE POINT ENERGY -95.743430639705 Magnitude (Debye) : 1.44271 N -2.048061 0.035813 1.185567 H -1.750864 0.946557 1.475020 H -2.756110 0.206443 0.475360 C -1.020725 -0.716300 0.469171 H -0.782545 -0.290974 -0.526175 H -0.094792 -0.755190 1.038238 H -1.442388 -1.737993 0.320111 Methylamine-30water-NPT-pos-1_00288 FINAL SINGLE POINT ENERGY -95.742971452355 Magnitude (Debye) : 1.44913 N -2.051344 0.037729 1.182864 H -1.735561 0.949024 1.486228 H -2.745802 0.205792 0.463286 C -1.024319 -0.721587 0.469562 H -0.756076 -0.279906 -0.500874 H -0.088759 -0.755140 1.083762 H -1.455755 -1.721678 0.312517 Methylamine-30water-NPT-pos-1_00289 FINAL SINGLE POINT ENERGY -95.741254362778 Magnitude (Debye) : 1.45532 N -2.055120 0.039553 1.179937 H -1.716929 0.952583 1.497521 H -2.737991 0.206925 0.452028 C -1.027279 -0.727050 0.470342 H -0.731149 -0.268400 -0.474200 H -0.090407 -0.757135 1.125460 H -1.464226 -1.704055 0.304587 Methylamine-30water-NPT-pos-1_00290 FINAL SINGLE POINT ENERGY -95.739566463836 Magnitude (Debye) : 1.45910 N -2.059186 0.041528 1.176930 H -1.697585 0.952983 1.506709 H -2.733291 0.211044 0.441548 C -1.029160 -0.732284 0.472144 H -0.707352 -0.255943 -0.448491 H -0.103794 -0.762038 1.159441 H -1.469207 -1.689886 0.295535 Methylamine-30water-NPT-pos-1_00291 FINAL SINGLE POINT ENERGY -95.739272633941 Magnitude (Debye) : 1.45889 N -2.063343 0.043800 1.173903 H -1.679824 0.947301 1.512074 H -2.731628 0.219022 0.432236 C -1.029759 -0.736885 0.475370 H -0.684328 -0.242290 -0.425461 H -0.129829 -0.770568 1.183805 H -1.472283 -1.683378 0.284474 Methylamine-30water-NPT-pos-1_00292 FINAL SINGLE POINT ENERGY -95.740523017895 Magnitude (Debye) : 1.45490 N -2.067457 0.046364 1.170814 H -1.665075 0.934863 1.512846 H -2.732286 0.231317 0.424833 C -1.029152 -0.740594 0.480110 H -0.662042 -0.227755 -0.405720 H -0.166554 -0.783263 1.198806 H -1.474341 -1.686301 0.270784 Methylamine-30water-NPT-pos-1_00293 FINAL SINGLE POINT ENERGY -95.741920411753 Magnitude (Debye) : 1.44933 N -2.071490 0.049073 1.167535 H -1.653610 0.917415 1.509393 H -2.734188 0.247963 0.420127 C -1.027727 -0.743394 0.486103 H -0.640883 -0.213265 -0.388745 H -0.209297 -0.800514 1.207075 H -1.475062 -1.697020 0.254430 Methylamine-30water-NPT-pos-1_00294 FINAL SINGLE POINT ENERGY -95.741976773502 Magnitude (Debye) : 1.44535 N -2.075512 0.051670 1.163911 H -1.644509 0.898752 1.503146 H -2.736284 0.268636 0.418576 C -1.026146 -0.745463 0.492763 H -0.621514 -0.200132 -0.373262 H -0.251032 -0.822657 1.213698 H -1.473253 -1.711311 0.236005 Methylamine-30water-NPT-pos-1_00295 FINAL SINGLE POINT ENERGY -95.741230913835 Magnitude (Debye) : 1.44564 N -2.079666 0.053863 1.159815 H -1.636027 0.883637 1.496188 H -2.737865 0.292756 0.420030 C -1.025189 -0.747059 0.499335 H -0.604564 -0.189665 -0.357787 H -0.283893 -0.850065 1.225200 H -1.467679 -1.724250 0.216462 Methylamine-30water-NPT-pos-1_00296 FINAL SINGLE POINT ENERGY -95.741607362033 Magnitude (Debye) : 1.45151 N -2.084083 0.055455 1.155219 H -1.626541 0.875866 1.490442 H -2.738683 0.319588 0.423658 C -1.025425 -0.748419 0.505211 H -0.590319 -0.182796 -0.341093 H -0.302590 -0.882932 1.246438 H -1.457737 -1.731858 0.196772 Methylamine-30water-NPT-pos-1_00297 FINAL SINGLE POINT ENERGY -95.743158516346 Magnitude (Debye) : 1.46298 N -2.088779 0.056456 1.150229 H -1.615710 0.876309 1.486791 H -2.738848 0.348312 0.428139 C -1.026930 -0.749757 0.510280 H -0.578511 -0.179830 -0.322517 H -0.307660 -0.920579 1.276976 H -1.443719 -1.731947 0.177676 Methylamine-30water-NPT-pos-1_00298 FINAL SINGLE POINT ENERGY -95.743947250688 Magnitude (Debye) : 1.47911 N -2.093612 0.057096 1.145064 H -1.604902 0.882494 1.484828 H -2.738541 0.378017 0.432056 C -1.029325 -0.751272 0.514937 H -0.568272 -0.180341 -0.302111 H -0.304757 -0.960984 1.311127 H -1.426795 -1.724362 0.159513 Methylamine-30water-NPT-pos-1_00299 FINAL SINGLE POINT ENERGY -95.743028372817 Magnitude (Debye) : 1.49786 N -2.098332 0.057709 1.139956 H -1.596452 0.890148 1.483433 H -2.737716 0.407628 0.434322 C -1.032081 -0.753097 0.519776 H -0.558250 -0.183229 -0.280591 H -0.300839 -1.001261 1.341627 H -1.408872 -1.710880 0.142105 Methylamine-30water-NPT-pos-1_00300 FINAL SINGLE POINT ENERGY -95.741303595718 Magnitude (Debye) : 1.51589 N -2.102696 0.058601 1.135077 H -1.592488 0.895256 1.481615 H -2.735958 0.435859 0.434428 C -1.034744 -0.755249 0.525318 H -0.546881 -0.186960 -0.259046 H -0.301344 -1.038567 1.362805 H -1.392338 -1.694785 0.124724 Methylamine-30water-NPT-pos-1_00301 FINAL SINGLE POINT ENERGY -95.740236492169 Magnitude (Debye) : 1.52936 N -2.106536 0.059970 1.130498 H -1.594111 0.895390 1.479032 H -2.732594 0.461242 0.432364 C -1.037009 -0.757633 0.531879 H -0.532794 -0.189986 -0.238452 H -0.309376 -1.070710 1.371704 H -1.379652 -1.679948 0.106271 Methylamine-30water-NPT-pos-1_00302 FINAL SINGLE POINT ENERGY -95.740582228913 Magnitude (Debye) : 1.53557 N -2.109805 0.061878 1.126210 H -1.601052 0.890231 1.476178 H -2.726999 0.482328 0.428319 C -1.038727 -0.760119 0.539505 H -0.515260 -0.191221 -0.219185 H -0.325836 -1.096444 1.368096 H -1.372778 -1.669372 0.085755 Methylamine-30water-NPT-pos-1_00303 FINAL SINGLE POINT ENERGY -95.741760151135 Magnitude (Debye) : 1.53412 N -2.112580 0.064254 1.122152 H -1.611696 0.881558 1.474339 H -2.718900 0.497936 0.422342 C -1.039922 -0.762627 0.547922 H -0.494501 -0.190359 -0.200793 H -0.349593 -1.115672 1.354340 H -1.372673 -1.663812 0.062953 Methylamine-30water-NPT-pos-1_00304 FINAL SINGLE POINT ENERGY -95.742314883560 Magnitude (Debye) : 1.52689 N -2.115033 0.066913 1.118252 H -1.623442 0.872742 1.475323 H -2.708532 0.507400 0.414158 C -1.040815 -0.765146 0.556529 H -0.471671 -0.187861 -0.182177 H -0.377491 -1.129696 1.335370 H -1.379133 -1.661444 0.038779 Methylamine-30water-NPT-pos-1_00305 FINAL SINGLE POINT ENERGY -95.741586337001 Magnitude (Debye) : 1.51695 N -2.117368 0.069631 1.114464 H -1.633556 0.867509 1.480880 H -2.696585 0.510688 0.403206 C -1.041816 -0.767657 0.564478 H -0.448508 -0.184640 -0.162039 H -0.404510 -1.141380 1.318445 H -1.391065 -1.658865 0.015047 Methylamine-30water-NPT-pos-1_00306 FINAL SINGLE POINT ENERGY -95.740830111120 Magnitude (Debye) : 1.50744 N -2.119717 0.072264 1.110806 H -1.640367 0.868125 1.491825 H -2.683958 0.508368 0.388879 C -1.043421 -0.770073 0.570884 H -0.426807 -0.181656 -0.139355 H -0.425013 -1.154616 1.311552 H -1.406948 -1.652595 -0.006165 Methylamine-30water-NPT-pos-1_00307 FINAL SINGLE POINT ENERGY -95.741652790248 Magnitude (Debye) : 1.50085 N -2.122064 0.074821 1.107370 H -1.644119 0.874067 1.507354 H -2.671405 0.501421 0.370877 C -1.045955 -0.772302 0.575185 H -0.407933 -0.179605 -0.113669 H -0.435661 -1.172505 1.319773 H -1.425226 -1.640219 -0.023123 Methylamine-30water-NPT-pos-1_00308 FINAL SINGLE POINT ENERGY -95.743362548738 Magnitude (Debye) : 1.49865 N -2.124262 0.077445 1.104278 H -1.646729 0.882385 1.525164 H -2.659256 0.490980 0.349521 C -1.049348 -0.774375 0.577440 H -0.392502 -0.178761 -0.085187 H -0.437999 -1.195315 1.341955 H -1.444582 -1.620929 -0.034853 Methylamine-30water-NPT-pos-1_00309 FINAL SINGLE POINT ENERGY -95.744058160063 Magnitude (Debye) : 1.50068 N -2.126120 0.080306 1.101619 H -1.650692 0.889403 1.542332 H -2.647344 0.478109 0.325900 C -1.053207 -0.776431 0.578278 H -0.380287 -0.178935 -0.054744 H -0.437454 -1.220561 1.371629 H -1.464143 -1.595668 -0.041408 Methylamine-30water-NPT-pos-1_00310 FINAL SINGLE POINT ENERGY -95.743225230226 Magnitude (Debye) : 1.50453 N -2.127494 0.083507 1.099392 H -1.657987 0.892360 1.556287 H -2.635182 0.463739 0.301749 C -1.057078 -0.778579 0.578566 H -0.370342 -0.179549 -0.023652 H -0.440010 -1.244926 1.400962 H -1.483631 -1.566959 -0.043994 Methylamine-30water-NPT-pos-1_00311 FINAL SINGLE POINT ENERGY -95.741771583242 Magnitude (Debye) : 1.50608 N -2.128338 0.087038 1.097501 H -1.669435 0.890317 1.565457 H -2.622290 0.448729 0.279076 C -1.060609 -0.780812 0.579147 H -0.361327 -0.179822 0.006554 H -0.450016 -1.265806 1.423666 H -1.503361 -1.538386 -0.044833 Methylamine-30water-NPT-pos-1_00312 FINAL SINGLE POINT ENERGY -95.740820883348 Magnitude (Debye) : 1.50126 N -2.128723 0.090770 1.095786 H -1.684472 0.884446 1.569583 H -2.608523 0.433990 0.259677 C -1.063592 -0.783034 0.580699 H -0.351984 -0.179076 0.034452 H -0.469706 -1.281802 1.435905 H -1.523948 -1.513626 -0.046600 Methylamine-30water-NPT-pos-1_00313 FINAL SINGLE POINT ENERGY -95.740826054969 Magnitude (Debye) : 1.48823 N -2.128826 0.094464 1.094055 H -1.701235 0.877856 1.569727 H -2.594265 0.420557 0.244690 C -1.065968 -0.785144 0.583619 H -0.341623 -0.177086 0.059054 H -0.499375 -1.292771 1.436381 H -1.545653 -1.495150 -0.051412 Methylamine-30water-NPT-pos-1_00314 FINAL SINGLE POINT ENERGY -95.741278532203 Magnitude (Debye) : 1.46880 N -2.128886 0.097830 1.092139 H -1.717048 0.874789 1.567872 H -2.580445 0.409587 0.234334 C -1.067861 -0.787082 0.587924 H -0.330416 -0.174285 0.079990 H -0.537481 -1.299885 1.426455 H -1.567702 -1.483271 -0.059888 Methylamine-30water-NPT-pos-1_00315 FINAL SINGLE POINT ENERGY -95.741179037801 Magnitude (Debye) : 1.44795 N -2.129126 0.100633 1.089954 H -1.729403 0.878944 1.565932 H -2.568373 0.402261 0.227895 C -1.069588 -0.788791 0.593211 H -0.319307 -0.171708 0.097478 H -0.580658 -1.305855 1.410386 H -1.588172 -1.476242 -0.070977 Methylamine-30water-NPT-pos-1_00316 FINAL SINGLE POINT ENERGY -95.740078478296 Magnitude (Debye) : 1.43169 N -2.129655 0.102820 1.087558 H -1.737089 0.891470 1.564520 H -2.559421 0.399628 0.224005 C -1.071608 -0.790129 0.598735 H -0.309601 -0.170684 0.112135 H -0.624022 -1.314976 1.395117 H -1.604592 -1.471296 -0.082677 Methylamine-30water-NPT-pos-1_00317 FINAL SINGLE POINT ENERGY -95.739017580081 Magnitude (Debye) : 1.42434 N -2.130443 0.104570 1.085128 H -1.740622 0.910140 1.562477 H -2.554645 0.402374 0.221230 C -1.074374 -0.790861 0.603640 H -0.302428 -0.172455 0.124751 H -0.662475 -1.332173 1.388423 H -1.614790 -1.465837 -0.093025 Methylamine-30water-NPT-pos-1_00318 FINAL SINGLE POINT ENERGY -95.739409614754 Magnitude (Debye) : 1.42755 N -2.131384 0.106215 1.082866 H -1.741629 0.930518 1.557680 H -2.554434 0.410582 0.218752 C -1.078128 -0.790842 0.607379 H -0.298289 -0.177846 0.136087 H -0.693062 -1.360318 1.394793 H -1.617515 -1.458206 -0.100805 Methylamine-30water-NPT-pos-1_00319 FINAL SINGLE POINT ENERGY -95.740662523639 Magnitude (Debye) : 1.44103 N -2.132379 0.108103 1.080879 H -1.741826 0.948035 1.548325 H -2.558386 0.423568 0.216770 C -1.082793 -0.790233 0.610022 H -0.296798 -0.187050 0.146744 H -0.716361 -1.397612 1.412123 H -1.612693 -1.447997 -0.105862 Methylamine-30water-NPT-pos-1_00320 FINAL SINGLE POINT ENERGY -95.741201133189 Magnitude (Debye) : 1.46285 N -2.133393 0.110504 1.079146 H -1.742287 0.959545 1.533772 H -2.565482 0.439928 0.216342 C -1.088085 -0.789463 0.612147 H -0.296698 -0.199550 0.157081 H -0.735186 -1.438267 1.433362 H -1.601435 -1.436033 -0.109164 Methylamine-30water-NPT-pos-1_00321 FINAL SINGLE POINT ENERGY -95.740738076522 Magnitude (Debye) : 1.48834 N -2.134480 0.113566 1.077551 H -1.743107 0.964076 1.514788 H -2.574495 0.457813 0.218744 C -1.093710 -0.789008 0.614467 H -0.296137 -0.214227 0.167248 H -0.752393 -1.475585 1.450930 H -1.585841 -1.424117 -0.112653 Methylamine-30water-NPT-pos-1_00322 FINAL SINGLE POINT ENERGY -95.740143643167 Magnitude (Debye) : 1.51045 N -2.135772 0.117295 1.075945 H -1.743346 0.962970 1.493409 H -2.584409 0.475296 0.224758 C -1.099452 -0.789223 0.617565 H -0.293215 -0.229683 0.177358 H -0.769843 -1.504259 1.459466 H -1.568522 -1.414470 -0.118762 Methylamine-30water-NPT-pos-1_00323 FINAL SINGLE POINT ENERGY -95.740354339022 Magnitude (Debye) : 1.52256 N -2.137452 0.121563 1.074199 H -1.741219 0.959484 1.472518 H -2.594696 0.490731 0.234202 C -1.105184 -0.790317 0.621756 H -0.286662 -0.244690 0.187726 H -0.788364 -1.521174 1.456500 H -1.551880 -1.408872 -0.129530 Methylamine-30water-NPT-pos-1_00324 FINAL SINGLE POINT ENERGY -95.741603671149 Magnitude (Debye) : 1.52172 N -2.139695 0.126166 1.072255 H -1.734677 0.957592 1.455075 H -2.605384 0.503012 0.245838 C -1.110858 -0.792373 0.626994 H -0.276394 -0.258558 0.199020 H -0.807941 -1.525595 1.442353 H -1.537383 -1.407767 -0.145570 Methylamine-30water-NPT-pos-1_00325 FINAL SINGLE POINT ENERGY -95.743065911248 Magnitude (Debye) : 1.51003 N -2.142578 0.130938 1.070162 H -1.722416 0.960033 1.443063 H -2.616920 0.511697 0.257639 C -1.116491 -0.795339 0.632836 H -0.263607 -0.271200 0.212187 H -0.827814 -1.519348 1.420069 H -1.525320 -1.409930 -0.165569 Methylamine-30water-NPT-pos-1_00326 FINAL SINGLE POINT ENERGY -95.743280718954 Magnitude (Debye) : 1.49320 N -2.146010 0.135855 1.068084 H -1.704818 0.966667 1.436708 H -2.629863 0.516926 0.267370 C -1.122155 -0.798974 0.638493 H -0.250348 -0.282905 0.228169 H -0.846482 -1.507063 1.395435 H -1.515149 -1.412991 -0.186753 Methylamine-30water-NPT-pos-1_00327 FINAL SINGLE POINT ENERGY -95.741874992421 Magnitude (Debye) : 1.47754 N -2.149746 0.141040 1.066234 H -1.684067 0.974623 1.434563 H -2.644480 0.519154 0.273338 C -1.127964 -0.802819 0.642978 H -0.238777 -0.293984 0.247580 H -0.861850 -1.495841 1.376460 H -1.506095 -1.414399 -0.205950 Methylamine-30water-NPT-pos-1_00328 FINAL SINGLE POINT ENERGY -95.740719087215 Magnitude (Debye) : 1.46770 N -2.153480 0.146662 1.064785 H -1.663320 0.980077 1.434389 H -2.660402 0.518801 0.274993 C -1.134030 -0.806342 0.645406 H -0.230474 -0.304505 0.270509 H -0.872007 -1.493060 1.370969 H -1.497612 -1.412251 -0.220578 Methylamine-30water-NPT-pos-1_00329 FINAL SINGLE POINT ENERGY -95.741424338587 Magnitude (Debye) : 1.46623 N -2.156953 0.152828 1.063800 H -1.645607 0.980134 1.434097 H -2.676542 0.516056 0.273072 C -1.140362 -0.809276 0.645416 H -0.226005 -0.314194 0.296517 H -0.876676 -1.502119 1.382192 H -1.489597 -1.405748 -0.229248 Methylamine-30water-NPT-pos-1_00330 FINAL SINGLE POINT ENERGY -95.742723134652 Magnitude (Debye) : 1.47342 N -2.160019 0.159519 1.063229 H -1.633002 0.973875 1.432341 H -2.691389 0.510952 0.269191 C -1.146816 -0.811809 0.643391 H -0.224857 -0.322483 0.324774 H -0.877953 -1.520029 1.406295 H -1.482448 -1.395336 -0.232048 Methylamine-30water-NPT-pos-1_00331 FINAL SINGLE POINT ENERGY -95.742671977366 Magnitude (Debye) : 1.48600 N -2.162669 0.166568 1.062945 H -1.626161 0.962647 1.428772 H -2.703483 0.503604 0.265143 C -1.153176 -0.814374 0.640237 H -0.225706 -0.328660 0.354227 H -0.879194 -1.540053 1.435139 H -1.477035 -1.382630 -0.230636 Methylamine-30water-NPT-pos-1_00332 FINAL SINGLE POINT ENERGY -95.741119226621 Magnitude (Debye) : 1.49743 N -2.165022 0.173657 1.062786 H -1.624157 0.949866 1.424056 H -2.711867 0.494425 0.262238 C -1.159257 -0.817312 0.636992 H -0.226968 -0.332095 0.383783 H -0.883418 -1.555826 1.460667 H -1.474529 -1.370077 -0.228002 Methylamine-30water-NPT-pos-1_00333 FINAL SINGLE POINT ENERGY -95.739332811741 Magnitude (Debye) : 1.50073 N -2.167283 0.180375 1.062601 H -1.624780 0.940250 1.419606 H -2.716338 0.484211 0.260887 C -1.164935 -0.820744 0.634553 H -0.227457 -0.332517 0.412421 H -0.892596 -1.563324 1.477172 H -1.476049 -1.360259 -0.227641 Methylamine-30water-NPT-pos-1_00334 FINAL SINGLE POINT ENERGY -95.738724940898 Magnitude (Debye) : 1.49229 N -2.169642 0.186314 1.062307 H -1.625539 0.938253 1.416870 H -2.717471 0.474088 0.260502 C -1.170138 -0.824608 0.633513 H -0.226879 -0.330219 0.439221 H -0.907616 -1.561074 1.481736 H -1.482141 -1.354896 -0.232124 Methylamine-30water-NPT-pos-1_00335 FINAL SINGLE POINT ENERGY -95.739505533418 Magnitude (Debye) : 1.47406 N -2.172156 0.191224 1.061925 H -1.625164 0.945982 1.416336 H -2.716389 0.465345 0.259728 C -1.174851 -0.828732 0.634044 H -0.225893 -0.326067 0.463304 H -0.928410 -1.549937 1.474171 H -1.492332 -1.354014 -0.241741 Methylamine-30water-NPT-pos-1_00336 FINAL SINGLE POINT ENERGY -95.740306811742 Magnitude (Debye) : 1.45281 N -2.174692 0.195100 1.061583 H -1.624514 0.962044 1.416960 H -2.714327 0.459179 0.257017 C -1.179133 -0.832853 0.635862 H -0.225738 -0.321296 0.483803 H -0.954020 -1.533058 1.457121 H -1.505137 -1.355927 -0.254293 Methylamine-30water-NPT-pos-1_00337 FINAL SINGLE POINT ENERGY -95.739650923943 Magnitude (Debye) : 1.43677 N -2.177018 0.198139 1.061431 H -1.625959 0.982428 1.416637 H -2.712113 0.456402 0.251420 C -1.183131 -0.836570 0.638307 H -0.227634 -0.317205 0.499907 H -0.982630 -1.515936 1.436247 H -1.518557 -1.358080 -0.266245 Methylamine-30water-NPT-pos-1_00338 FINAL SINGLE POINT ENERGY -95.737984611408 Magnitude (Debye) : 1.43204 N -2.178946 0.200615 1.061535 H -1.631878 1.002550 1.413261 H -2.709827 0.457225 0.243180 C -1.187062 -0.839342 0.640513 H -0.232270 -0.314876 0.510990 H -1.011843 -1.505864 1.419613 H -1.530717 -1.358072 -0.274266 Methylamine-30water-NPT-pos-1_00339 FINAL SINGLE POINT ENERGY -95.737639407077 Magnitude (Debye) : 1.44082 N -2.180423 0.202768 1.061829 H -1.643507 1.018928 1.405558 H -2.706894 0.461225 0.233722 C -1.191139 -0.840653 0.641734 H -0.239517 -0.315013 0.516750 H -1.039492 -1.509407 1.414694 H -1.540350 -1.354368 -0.276324 Methylamine-30water-NPT-pos-1_00340 FINAL SINGLE POINT ENERGY -95.739429021652 Magnitude (Debye) : 1.46215 N -2.181549 0.204741 1.062144 H -1.660482 1.030019 1.393455 H -2.702563 0.467516 0.225032 C -1.195487 -0.840347 0.641787 H -0.248377 -0.317886 0.517306 H -1.064585 -1.528247 1.423495 H -1.547035 -1.346616 -0.272158 Methylamine-30water-NPT-pos-1_00341 FINAL SINGLE POINT ENERGY -95.741164124768 Magnitude (Debye) : 1.49296 N -2.182539 0.206552 1.062279 H -1.680870 1.036456 1.378090 H -2.696451 0.475005 0.218821 C -1.200143 -0.838759 0.641199 H -0.257165 -0.323355 0.513181 H -1.087229 -1.557596 1.440855 H -1.551263 -1.335671 -0.263326 Methylamine-30water-NPT-pos-1_00342 FINAL SINGLE POINT ENERGY -95.741086205944 Magnitude (Debye) : 1.52747 N -2.183673 0.208103 1.062064 H -1.701566 1.040780 1.361534 H -2.688894 0.482630 0.215902 C -1.205110 -0.836462 0.640869 H -0.263930 -0.330972 0.505196 H -1.107676 -1.589387 1.458315 H -1.554318 -1.323375 -0.252926 Methylamine-30water-NPT-pos-1_00343 FINAL SINGLE POINT ENERGY -95.739893841543 Magnitude (Debye) : 1.55743 N -2.185199 0.209235 1.061417 H -1.719127 1.046435 1.346218 H -2.681004 0.489522 0.215942 C -1.210371 -0.833954 0.641637 H -0.267075 -0.340213 0.494330 H -1.125792 -1.616217 1.468593 H -1.557914 -1.312019 -0.244805 Methylamine-30water-NPT-pos-1_00344 FINAL SINGLE POINT ENERGY -95.739388593089 Magnitude (Debye) : 1.57483 N -2.187237 0.209841 1.060367 H -1.730966 1.055921 1.334118 H -2.674429 0.495096 0.217614 C -1.215864 -0.831551 0.644015 H -0.266007 -0.350755 0.481629 H -1.141168 -1.633113 1.467395 H -1.563575 -1.303500 -0.242176 Methylamine-30water-NPT-pos-1_00345 FINAL SINGLE POINT ENERGY -95.740312105623 Magnitude (Debye) : 1.57561 N -2.189719 0.209990 1.059053 H -1.736326 1.069062 1.326091 H -2.670910 0.499039 0.219136 C -1.221487 -0.829418 0.648058 H -0.261443 -0.362617 0.468163 H -1.153384 -1.637853 1.453564 H -1.571963 -1.298473 -0.246124 Methylamine-30water-NPT-pos-1_00346 FINAL SINGLE POINT ENERGY -95.741737940158 Magnitude (Debye) : 1.56145 N -2.192440 0.209938 1.057659 H -1.736299 1.082880 1.321821 H -2.671738 0.501189 0.219058 C -1.227127 -0.827603 0.653343 H -0.255198 -0.376037 0.454975 H -1.162163 -1.631017 1.428933 H -1.582621 -1.296084 -0.255049 Methylamine-30water-NPT-pos-1_00347 FINAL SINGLE POINT ENERGY -95.742117222935 Magnitude (Debye) : 1.53881 N -2.195171 0.210032 1.056337 H -1.732957 1.093190 1.320300 H -2.677327 0.501364 0.216957 C -1.232696 -0.825996 0.659054 H -0.249535 -0.391184 0.442992 H -1.167381 -1.616223 1.398301 H -1.594305 -1.294506 -0.265528 Methylamine-30water-NPT-pos-1_00348 FINAL SINGLE POINT ENERGY -95.740875066603 Magnitude (Debye) : 1.51553 N -2.197750 0.210585 1.055144 H -1.728348 1.096511 1.320411 H -2.687099 0.499290 0.213644 C -1.238144 -0.824279 0.664143 H -0.246416 -0.407854 0.432913 H -1.168976 -1.600206 1.369201 H -1.605606 -1.291822 -0.273856 Methylamine-30water-NPT-pos-1_00349 FINAL SINGLE POINT ENERGY -95.739525521724 Magnitude (Debye) : 1.49742 N -2.200128 0.211778 1.054046 H -1.723861 1.091285 1.321322 H -2.699781 0.494701 0.210761 C -1.243480 -0.821997 0.667572 H -0.246921 -0.425323 0.425116 H -1.166900 -1.591417 1.350311 H -1.615464 -1.286730 -0.277283 Methylamine-30water-NPT-pos-1_00350 FINAL SINGLE POINT ENERGY -95.740097285319 Magnitude (Debye) : 1.48722 N -2.202364 0.213621 1.052964 H -1.719944 1.078335 1.322724 H -2.713916 0.487543 0.210061 C -1.248756 -0.818877 0.668697 H -0.250961 -0.442382 0.419656 H -1.161310 -1.595776 1.347520 H -1.623455 -1.278906 -0.274628 Methylamine-30water-NPT-pos-1_00351 FINAL SINGLE POINT ENERGY -95.741761815964 Magnitude (Debye) : 1.48510 N -2.204592 0.215941 1.051821 H -1.716068 1.060764 1.324908 H -2.728354 0.478138 0.212757 C -1.254022 -0.815178 0.667591 H -0.257330 -0.457526 0.416333 H -1.152988 -1.612144 1.360109 H -1.629880 -1.269105 -0.266434 Methylamine-30water-NPT-pos-1_00352 FINAL SINGLE POINT ENERGY -95.742106080481 Magnitude (Debye) : 1.48776 N -2.206957 0.218423 1.050583 H -1.710985 1.043188 1.328621 H -2.742548 0.467226 0.219136 C -1.259280 -0.811596 0.664947 H -0.264130 -0.469229 0.414792 H -1.143384 -1.633180 1.381708 H -1.635716 -1.259049 -0.254872 Methylamine-30water-NPT-pos-1_00353 FINAL SINGLE POINT ENERGY -95.740756506147 Magnitude (Debye) : 1.48800 N -2.209524 0.220723 1.049282 H -1.703450 1.030151 1.334584 H -2.756628 0.455902 0.228501 C -1.264458 -0.808831 0.661664 H -0.269475 -0.476237 0.414624 H -1.134141 -1.650330 1.404637 H -1.642380 -1.251090 -0.243308 Methylamine-30water-NPT-pos-1_00354 FINAL SINGLE POINT ENERGY -95.739212795268 Magnitude (Debye) : 1.47726 N -2.212204 0.222613 1.048050 H -1.693292 1.024138 1.342818 H -2.771250 0.445447 0.239434 C -1.269424 -0.807322 0.658519 H -0.272292 -0.477821 0.415451 H -1.126649 -1.657283 1.422884 H -1.651275 -1.247593 -0.235301 Methylamine-30water-NPT-pos-1_00355 FINAL SINGLE POINT ENERGY -95.738763791264 Magnitude (Debye) : 1.44992 N -2.214760 0.224066 1.047106 H -1.682069 1.024558 1.352243 H -2.787250 0.437104 0.250364 C -1.274011 -0.807240 0.655984 H -0.272824 -0.473922 0.416946 H -1.121885 -1.650817 1.432920 H -1.663140 -1.250112 -0.233143 Methylamine-30water-NPT-pos-1_00356 FINAL SINGLE POINT ENERGY -95.739509434651 Magnitude (Debye) : 1.40663 N -2.216901 0.225218 1.046688 H -1.672583 1.028583 1.360969 H -2.805103 0.431811 0.260292 C -1.278084 -0.808562 0.654147 H -0.272566 -0.465116 0.418768 H -1.120382 -1.630620 1.433674 H -1.677526 -1.258747 -0.236673 Methylamine-30water-NPT-pos-1_00357 FINAL SINGLE POINT ENERGY -95.740562415051 Magnitude (Debye) : 1.35482 N -2.218412 0.226253 1.046947 H -1.667645 1.032956 1.367027 H -2.824468 0.430018 0.269294 C -1.281591 -0.811102 0.652730 H -0.273670 -0.452425 0.420463 H -1.122152 -1.599146 1.426558 H -1.692837 -1.272140 -0.243344 Methylamine-30water-NPT-pos-1_00358 FINAL SINGLE POINT ENERGY -95.740797660852 Magnitude (Debye) : 1.30597 N -2.219254 0.227314 1.047901 H -1.668998 1.035454 1.369041 H -2.844143 0.431673 0.278452 C -1.284596 -0.814484 0.651176 H -0.278158 -0.437061 0.421401 H -1.126548 -1.561655 1.415698 H -1.706928 -1.288117 -0.249482 Methylamine-30water-NPT-pos-1_00359 FINAL SINGLE POINT ENERGY -95.739930445631 Magnitude (Debye) : 1.27057 N -2.219582 0.228449 1.049447 H -1.676796 1.035578 1.366590 H -2.862479 0.436353 0.289221 C -1.287281 -0.818126 0.648778 H -0.287295 -0.420208 0.420797 H -1.132176 -1.525856 1.407878 H -1.717869 -1.304516 -0.251768 Methylamine-30water-NPT-pos-1_00360 FINAL SINGLE POINT ENERGY -95.739345028749 Magnitude (Debye) : 1.25403 N -2.219701 0.229598 1.051409 H -1.689556 1.034654 1.360278 H -2.878006 0.443424 0.302663 C -1.289901 -0.821375 0.644888 H -0.301258 -0.402871 0.417797 H -1.137199 -1.499876 1.410789 H -1.724487 -1.319796 -0.248207 Methylamine-30water-NPT-pos-1_00361 FINAL SINGLE POINT ENERGY -95.740325669611 Magnitude (Debye) : 1.25620 N -2.219964 0.230602 1.053587 H -1.704524 1.035400 1.351526 H -2.889953 0.452179 0.318907 C -1.292680 -0.823816 0.639289 H -0.319094 -0.385817 0.411613 H -1.140203 -1.488126 1.428676 H -1.726621 -1.333376 -0.238531 Methylamine-30water-NPT-pos-1_00362 FINAL SINGLE POINT ENERGY -95.741628855416 Magnitude (Debye) : 1.27324 N -2.220645 0.231272 1.055802 H -1.718528 1.040786 1.342035 H -2.898499 0.461916 0.336983 C -1.295707 -0.825477 0.632477 H -0.338945 -0.369570 0.401647 H -1.140917 -1.488482 1.458632 H -1.725157 -1.345740 -0.224213 Methylamine-30water-NPT-pos-1_00363 FINAL SINGLE POINT ENERGY -95.741397744409 Magnitude (Debye) : 1.29871 N -2.221847 0.231499 1.057952 H -1.729199 1.052318 1.333036 H -2.904731 0.472007 0.355011 C -1.298944 -0.826655 0.625477 H -0.358512 -0.354460 0.387559 H -1.139893 -1.494472 1.492350 H -1.721878 -1.358340 -0.208150 Methylamine-30water-NPT-pos-1_00364 FINAL SINGLE POINT ENERGY -95.739745736840 Magnitude (Debye) : 1.32413 N -2.223487 0.231360 1.060037 H -1.735850 1.068735 1.324775 H -2.910270 0.481922 0.370729 C -1.302285 -0.827605 0.619383 H -0.375714 -0.340775 0.369275 H -1.137731 -1.499451 1.520957 H -1.719034 -1.373134 -0.193859 Methylamine-30water-NPT-pos-1_00365 FINAL SINGLE POINT ENERGY -95.738174377061 Magnitude (Debye) : 1.34143 N -2.225393 0.231117 1.062116 H -1.739311 1.086327 1.316655 H -2.916567 0.491155 0.382238 C -1.305612 -0.828439 0.614995 H -0.389337 -0.328954 0.346987 H -1.134713 -1.498806 1.538036 H -1.718608 -1.391707 -0.184107 Methylamine-30water-NPT-pos-1_00366 FINAL SINGLE POINT ENERGY -95.737896833036 Magnitude (Debye) : 1.34646 N -2.227420 0.231118 1.064215 H -1.740990 1.100660 1.307816 H -2.924165 0.499076 0.388667 C -1.308835 -0.829180 0.612650 H -0.399389 -0.319738 0.321157 H -1.130789 -1.490300 1.540386 H -1.721542 -1.414231 -0.179558 Methylamine-30water-NPT-pos-1_00367 FINAL SINGLE POINT ENERGY -95.738889021966 Magnitude (Debye) : 1.34124 N -2.229547 0.231681 1.066272 H -1.741967 1.108340 1.297647 H -2.932431 0.504865 0.390372 C -1.311929 -0.829829 0.612200 H -0.406976 -0.314107 0.292486 H -1.125602 -1.473896 1.528008 H -1.727495 -1.439040 -0.178449 Methylamine-30water-NPT-pos-1_00368 FINAL SINGLE POINT ENERGY -95.740071460553 Magnitude (Debye) : 1.33296 N -2.231877 0.233005 1.068139 H -1.742521 1.108045 1.286051 H -2.939930 0.507657 0.388597 C -1.314940 -0.830347 0.613093 H -0.413811 -0.313028 0.261842 H -1.118432 -1.451709 1.504170 H -1.735330 -1.463218 -0.177575 Methylamine-30water-NPT-pos-1_00369 FINAL SINGLE POINT ENERGY -95.740264816164 Magnitude (Debye) : 1.33016 N -2.234594 0.235118 1.069624 H -1.742012 1.100840 1.273478 H -2.945147 0.506789 0.384846 C -1.317993 -0.830580 0.614495 H -0.421597 -0.317128 0.230124 H -1.108032 -1.428028 1.475504 H -1.743865 -1.483725 -0.173732 Methylamine-30water-NPT-pos-1_00370 FINAL SINGLE POINT ENERGY -95.739615257894 Magnitude (Debye) : 1.33826 N -2.237871 0.237859 1.070535 H -1.739027 1.089868 1.260795 H -2.947113 0.502023 0.380303 C -1.321284 -0.830234 0.615436 H -0.431531 -0.326436 0.198109 H -1.092553 -1.408759 1.451258 H -1.752417 -1.498338 -0.164734 Methylamine-30water-NPT-pos-1_00371 FINAL SINGLE POINT ENERGY -95.739929501220 Magnitude (Debye) : 1.35799 N -2.241777 0.240927 1.070717 H -1.731881 1.079286 1.249013 H -2.945722 0.493643 0.375456 C -1.325009 -0.828997 0.615110 H -0.444013 -0.340285 0.166333 H -1.070092 -1.399204 1.440059 H -1.761027 -1.506170 -0.149813 Methylamine-30water-NPT-pos-1_00372 FINAL SINGLE POINT ENERGY -95.741896079988 Magnitude (Debye) : 1.38716 N -2.246198 0.243999 1.070092 H -1.719568 1.072489 1.238880 H -2.941775 0.482458 0.369980 C -1.329243 -0.826805 0.613305 H -0.458591 -0.357401 0.135040 H -1.040166 -1.400535 1.444726 H -1.770499 -1.507881 -0.129617 Methylamine-30water-NPT-pos-1_00373 FINAL SINGLE POINT ENERGY -95.743460197063 Magnitude (Debye) : 1.42163 N -2.250811 0.246873 1.068679 H -1.702774 1.070443 1.230546 H -2.936739 0.469683 0.362906 C -1.333843 -0.823938 0.610550 H -0.474146 -0.376126 0.104212 H -1.004844 -1.408622 1.460368 H -1.782320 -1.505622 -0.105970 Methylamine-30water-NPT-pos-1_00374 FINAL SINGLE POINT ENERGY -95.743009268282 Magnitude (Debye) : 1.45487 N -2.255149 0.249518 1.066569 H -1.684097 1.071468 1.223551 H -2.932206 0.456714 0.353099 C -1.338499 -0.820811 0.607746 H -0.489324 -0.394750 0.073661 H -0.967991 -1.416905 1.478359 H -1.798393 -1.502609 -0.081386 Methylamine-30water-NPT-pos-1_00375 FINAL SINGLE POINT ENERGY -95.741383581220 Magnitude (Debye) : 1.47915 N -2.258726 0.252024 1.063848 H -1.667147 1.072645 1.217151 H -2.929186 0.444835 0.339958 C -1.342871 -0.817757 0.605690 H -0.503104 -0.411860 0.043220 H -0.933622 -1.419703 1.491034 H -1.820457 -1.502165 -0.058179 Methylamine-30water-NPT-pos-1_00376 FINAL SINGLE POINT ENERGY -95.740361993223 Magnitude (Debye) : 1.48868 N -2.261198 0.254496 1.060532 H -1.655219 1.071572 1.210697 H -2.927601 0.434991 0.323996 C -1.346699 -0.815008 0.604813 H -0.515289 -0.426596 0.012950 H -0.904871 -1.413514 1.493621 H -1.849231 -1.506410 -0.037386 Methylamine-30water-NPT-pos-1_00377 FINAL SINGLE POINT ENERGY -95.740716137906 Magnitude (Debye) : 1.48228 N -2.262446 0.256989 1.056562 H -1.650310 1.067466 1.203904 H -2.926376 0.427752 0.306869 C -1.349881 -0.812774 0.605120 H -0.526657 -0.438714 -0.016755 H -0.883630 -1.397047 1.484382 H -1.883744 -1.515345 -0.018194 Methylamine-30water-NPT-pos-1_00378 FINAL SINGLE POINT ENERGY -95.741835420911 Magnitude (Debye) : 1.46384 N -2.262588 0.259458 1.051846 H -1.652680 1.061477 1.196993 H -2.924057 0.423413 0.290799 C -1.352504 -0.811254 0.606254 H -0.538704 -0.448441 -0.045242 H -0.870391 -1.371001 1.464410 H -1.921409 -1.527052 0.001582 Methylamine-30water-NPT-pos-1_00379 FINAL SINGLE POINT ENERGY -95.742465166134 Magnitude (Debye) : 1.44032 N -2.261888 0.261757 1.046294 H -1.660913 1.056419 1.190703 H -2.919538 0.422115 0.277732 C -1.354829 -0.810549 0.607601 H -0.553122 -0.456231 -0.071831 H -0.863967 -1.337977 1.437629 H -1.958793 -1.538794 0.024370 Methylamine-30water-NPT-pos-1_00380 FINAL SINGLE POINT ENERGY -95.741859611258 Magnitude (Debye) : 1.41824 N -2.260646 0.263664 1.039856 H -1.672491 1.055905 1.186153 H -2.912536 0.423924 0.268646 C -1.357261 -0.810567 0.608378 H -0.571265 -0.462558 -0.096088 H -0.861170 -1.302370 1.410816 H -1.992559 -1.548165 0.051868 Methylamine-30water-NPT-pos-1_00381 FINAL SINGLE POINT ENERGY -95.740879062694 Magnitude (Debye) : 1.40066 N -2.259080 0.264985 1.032548 H -1.684964 1.062833 1.184542 H -2.903759 0.428884 0.263207 C -1.360286 -0.811027 0.607757 H -0.593781 -0.467799 -0.118020 H -0.857080 -1.269617 1.392677 H -2.020188 -1.553824 0.084619 Methylamine-30water-NPT-pos-1_00382 FINAL SINGLE POINT ENERGY -95.741384429266 Magnitude (Debye) : 1.38668 N -2.257264 0.265669 1.024489 H -1.697237 1.077691 1.186733 H -2.894768 0.437034 0.259855 C -1.364308 -0.811609 0.605155 H -0.620424 -0.472224 -0.138143 H -0.846974 -1.244031 1.390507 H -2.040404 -1.555837 0.122005 Methylamine-30water-NPT-pos-1_00383 FINAL SINGLE POINT ENERGY -95.743188909995 Magnitude (Debye) : 1.37312 N -2.255145 0.265871 1.015898 H -1.709993 1.097917 1.192939 H -2.887470 0.448375 0.256375 C -1.369371 -0.812177 0.600615 H -0.650063 -0.476039 -0.157405 H -0.829572 -1.226168 1.405394 H -2.053390 -1.555768 0.162454 Methylamine-30water-NPT-pos-1_00384 FINAL SINGLE POINT ENERGY -95.743911170132 Magnitude (Debye) : 1.35628 N -2.252652 0.265895 1.007027 H -1.724844 1.118945 1.202720 H -2.883313 0.462738 0.250859 C -1.375070 -0.812785 0.594859 H -0.680898 -0.479451 -0.177001 H -0.808068 -1.212801 1.431145 H -2.060751 -1.556502 0.203768 Methylamine-30water-NPT-pos-1_00385 FINAL SINGLE POINT ENERGY -95.742593108763 Magnitude (Debye) : 1.33251 N -2.249836 0.266091 0.998073 H -1.743062 1.136094 1.215219 H -2.882549 0.479598 0.242645 C -1.380770 -0.813500 0.588883 H -0.710894 -0.482765 -0.198098 H -0.787606 -1.199604 1.458444 H -2.065046 -1.561646 0.243604 Methylamine-30water-NPT-pos-1_00386 FINAL SINGLE POINT ENERGY -95.740561929120 Magnitude (Debye) : 1.29869 N -2.246934 0.266763 0.989126 H -1.764768 1.146085 1.229491 H -2.884047 0.497980 0.232583 C -1.385898 -0.814312 0.583525 H -0.738349 -0.486516 -0.221453 H -0.772478 -1.183326 1.479149 H -2.068751 -1.574321 0.280112 Methylamine-30water-NPT-pos-1_00387 FINAL SINGLE POINT ENERGY -95.739386277715 Magnitude (Debye) : 1.25367 N -2.244351 0.268107 0.980188 H -1.788728 1.147818 1.244806 H -2.885810 0.516586 0.222449 C -1.390123 -0.815207 0.579257 H -0.762352 -0.491562 -0.247045 H -0.765043 -1.162325 1.488017 H -2.072938 -1.595672 0.312431 Methylamine-30water-NPT-pos-1_00388 FINAL SINGLE POINT ENERGY -95.739430206736 Magnitude (Debye) : 1.20004 N -2.242553 0.270170 0.971206 H -1.812544 1.142495 1.260897 H -2.885816 0.534086 0.213981 C -1.393398 -0.816244 0.576165 H -0.782916 -0.499037 -0.273947 H -0.765662 -1.136366 1.482869 H -2.076650 -1.624076 0.340671 Methylamine-30water-NPT-pos-1_00389 FINAL SINGLE POINT ENERGY -95.740012091895 Magnitude (Debye) : 1.14440 N -2.241939 0.272849 0.962096 H -1.833125 1.133149 1.278080 H -2.882716 0.549450 0.208067 C -1.395907 -0.817532 0.574009 H -0.800742 -0.510123 -0.300546 H -0.772756 -1.106330 1.464520 H -2.077529 -1.655747 0.365408 Methylamine-30water-NPT-pos-1_00390 FINAL SINGLE POINT ENERGY -95.740234864092 Magnitude (Debye) : 1.09487 N -2.242743 0.275943 0.952780 H -1.847485 1.123411 1.297070 H -2.876244 0.562235 0.204342 C -1.397996 -0.819140 0.572294 H -0.816806 -0.525744 -0.325028 H -0.782721 -1.074035 1.436881 H -2.073114 -1.686230 0.387187 Methylamine-30water-NPT-pos-1_00391 FINAL SINGLE POINT ENERGY -95.739742888557 Magnitude (Debye) : 1.05735 N -2.244981 0.279256 0.943251 H -1.853714 1.115702 1.318352 H -2.867315 0.572774 0.201150 C -1.400124 -0.821037 0.570336 H -0.831980 -0.546291 -0.345901 H -0.789932 -1.041971 1.406901 H -2.061888 -1.711800 0.406330 Methylamine-30water-NPT-pos-1_00392 FINAL SINGLE POINT ENERGY -95.739378349011 Magnitude (Debye) : 1.03367 N -2.248462 0.282701 0.933635 H -1.851654 1.109867 1.341393 H -2.857740 0.582168 0.195921 C -1.402785 -0.823102 0.567409 H -0.846780 -0.571489 -0.362393 H -0.787705 -1.012653 1.383125 H -2.043734 -1.730288 0.423017 Methylamine-30water-NPT-pos-1_00393 FINAL SINGLE POINT ENERGY -95.740433553379 Magnitude (Debye) : 1.02308 N -2.252874 0.286303 0.924172 H -1.842786 1.103447 1.364333 H -2.849442 0.591966 0.186054 C -1.406282 -0.825203 0.563075 H -0.861247 -0.600388 -0.374632 H -0.771180 -0.987476 1.371693 H -2.019957 -1.741442 0.437440 Methylamine-30water-NPT-pos-1_00394 FINAL SINGLE POINT ENERGY -95.742222922816 Magnitude (Debye) : 1.02457 N -2.257909 0.290136 0.915109 H -1.829463 1.093355 1.384502 H -2.843371 0.603571 0.170147 C -1.410464 -0.827239 0.557518 H -0.874940 -0.631486 -0.383611 H -0.740757 -0.966043 1.372087 H -1.993085 -1.746982 0.449930 Methylamine-30water-NPT-pos-1_00395 FINAL SINGLE POINT ENERGY -95.742712351186 Magnitude (Debye) : 1.03744 N -2.263388 0.294253 0.906574 H -1.814008 1.077562 1.399332 H -2.838794 0.617662 0.148915 C -1.414743 -0.829092 0.551460 H -0.887090 -0.662946 -0.390953 H -0.702143 -0.946887 1.377749 H -1.966478 -1.750320 0.461016 Methylamine-30water-NPT-pos-1_00396 FINAL SINGLE POINT ENERGY -95.741499305527 Magnitude (Debye) : 1.06104 N -2.269290 0.298650 0.898528 H -1.798080 1.055951 1.407140 H -2.833587 0.634060 0.125007 C -1.418417 -0.830594 0.545741 H -0.896927 -0.692878 -0.398464 H -0.662954 -0.928657 1.380712 H -1.943620 -1.755620 0.471429 Methylamine-30water-NPT-pos-1_00397 FINAL SINGLE POINT ENERGY -95.739991746747 Magnitude (Debye) : 1.09487 N -2.275683 0.303235 0.890797 H -1.782356 1.030368 1.407545 H -2.825254 0.652055 0.101814 C -1.420950 -0.831599 0.540971 H -0.904095 -0.719635 -0.407554 H -0.629697 -0.910617 1.375046 H -1.927063 -1.766095 0.482057 Methylamine-30water-NPT-pos-1_00398 FINAL SINGLE POINT ENERGY -95.739460315974 Magnitude (Debye) : 1.13925 N -2.282622 0.307809 0.883146 H -1.766503 1.004124 1.401490 H -2.811920 0.670881 0.082132 C -1.422082 -0.832105 0.537415 H -0.908960 -0.742017 -0.418725 H -0.606598 -0.892560 1.357791 H -1.917531 -1.782248 0.493806 Methylamine-30water-NPT-pos-1_00399 FINAL SINGLE POINT ENERGY -95.740019712933 Magnitude (Debye) : 1.19533 N -2.290075 0.312100 0.875369 H -1.749547 0.981055 1.390810 H -2.792880 0.690053 0.067280 C -1.421827 -0.832297 0.535004 H -0.912658 -0.759337 -0.431449 H -0.595378 -0.874595 1.328805 H -1.913857 -1.801461 0.507366 Methylamine-30water-NPT-pos-1_00400 FINAL SINGLE POINT ENERGY -95.740833591768 Magnitude (Debye) : 1.26362 N -2.297887 0.315836 0.867385 H -1.730694 0.964249 1.377352 H -2.768706 0.709572 0.056760 C -1.420437 -0.832463 0.533396 H -0.916820 -0.771376 -0.444513 H -0.595116 -0.856990 1.290571 H -1.913784 -1.819306 0.523018 Methylamine-30water-NPT-pos-1_00401 FINAL SINGLE POINT ENERGY -95.740784299978 Magnitude (Debye) : 1.34160 N -2.305753 0.318820 0.859293 H -1.710282 0.954951 1.362083 H -2.740986 0.729933 0.048441 C -1.418381 -0.832861 0.532046 H -0.923153 -0.778297 -0.456615 H -0.601982 -0.840046 1.248130 H -1.914961 -1.831428 0.540600 Methylamine-30water-NPT-pos-1_00402 FINAL SINGLE POINT ENERGY -95.739484879524 Magnitude (Debye) : 1.42308 N -2.313249 0.320971 0.851330 H -1.690147 0.952374 1.344864 H -2.711683 0.751862 0.039347 C -1.416333 -0.833635 0.530276 H -0.933039 -0.780559 -0.466903 H -0.609237 -0.823949 1.208693 H -1.915603 -1.834893 0.559618 Methylamine-30water-NPT-pos-1_00403 FINAL SINGLE POINT ENERGY -95.738267120545 Magnitude (Debye) : 1.50068 N -2.319935 0.322327 0.843721 H -1.673048 0.954490 1.325038 H -2.682324 0.775678 0.027030 C -1.415031 -0.834780 0.527427 H -0.947274 -0.778847 -0.475247 H -0.608810 -0.808628 1.179925 H -1.914804 -1.828819 0.579433 Methylamine-30water-NPT-pos-1_00404 FINAL SINGLE POINT ENERGY -95.738640297757 Magnitude (Debye) : 1.56863 N -2.325480 0.323034 0.836525 H -1.661609 0.959118 1.302284 H -2.653494 0.800568 0.010892 C -1.414948 -0.836132 0.523149 H -0.965938 -0.774002 -0.482253 H -0.595446 -0.793815 1.166370 H -1.912643 -1.814559 0.599477 Methylamine-30water-NPT-pos-1_00405 FINAL SINGLE POINT ENERGY -95.739568666856 Magnitude (Debye) : 1.62353 N -2.329734 0.323315 0.829587 H -1.657439 0.964716 1.277168 H -2.625051 0.824386 -0.007571 C -1.415968 -0.837362 0.517629 H -0.988421 -0.766941 -0.489063 H -0.570649 -0.779433 1.166566 H -1.910153 -1.795570 0.619441 Methylamine-30water-NPT-pos-1_00406 FINAL SINGLE POINT ENERGY -95.739085534649 Magnitude (Debye) : 1.66411 N -2.332702 0.323408 0.822615 H -1.660683 0.970735 1.251278 H -2.596796 0.844245 -0.025779 C -1.417487 -0.838005 0.511443 H -1.013602 -0.758607 -0.497044 H -0.541555 -0.765883 1.174365 H -1.909050 -1.776750 0.639356 Methylamine-30water-NPT-pos-1_00407 FINAL SINGLE POINT ENERGY -95.737275758540 Magnitude (Debye) : 1.69119 N -2.334483 0.323493 0.815292 H -1.670034 0.977616 1.227013 H -2.569041 0.857440 -0.041434 C -1.418807 -0.837586 0.505226 H -1.040160 -0.749943 -0.507388 H -0.516324 -0.753853 1.182704 H -1.911036 -1.762938 0.659450 Methylamine-30water-NPT-pos-1_00408 FINAL SINGLE POINT ENERGY -95.735717383666 Magnitude (Debye) : 1.70707 N -2.335200 0.323642 0.807380 H -1.683191 0.986468 1.207129 H -2.542801 0.862199 -0.053473 C -1.419440 -0.835807 0.499456 H -1.066906 -0.741906 -0.520672 H -0.500977 -0.743967 1.186075 H -1.916795 -1.756861 0.679759 Methylamine-30water-NPT-pos-1_00409 FINAL SINGLE POINT ENERGY -95.735449726639 Magnitude (Debye) : 1.71435 N -2.334949 0.323829 0.798799 H -1.697752 0.998396 1.194091 H -2.519680 0.858078 -0.062415 C -1.419217 -0.832674 0.494408 H -1.092999 -0.735480 -0.536544 H -0.498522 -0.736567 1.181215 H -1.925331 -1.757842 0.699696 Methylamine-30water-NPT-pos-1_00410 FINAL SINGLE POINT ENERGY -95.736292986602 Magnitude (Debye) : 1.71448 N -2.333758 0.323990 0.789667 H -1.712241 1.013626 1.189356 H -2.501580 0.846034 -0.070250 C -1.418264 -0.828458 0.490156 H -1.117963 -0.731635 -0.553720 H -0.508983 -0.731635 1.167114 H -1.934314 -1.762414 0.717970 Methylamine-30water-NPT-pos-1_00411 FINAL SINGLE POINT ENERGY -95.737316130764 Magnitude (Debye) : 1.70649 N -2.331581 0.324084 0.780286 H -1.726689 1.030966 1.192876 H -2.490319 0.828147 -0.079892 C -1.416938 -0.823559 0.486576 H -1.141543 -0.731230 -0.570335 H -0.529390 -0.728766 1.145036 H -1.941128 -1.766230 0.732978 Methylamine-30water-NPT-pos-1_00412 FINAL SINGLE POINT ENERGY -95.737584908062 Magnitude (Debye) : 1.68694 N -2.328344 0.324133 0.771047 H -1.742338 1.048031 1.203094 H -2.487225 0.806956 -0.094101 C -1.415775 -0.818376 0.483333 H -1.163523 -0.734888 -0.584503 H -0.553657 -0.727162 1.118612 H -1.943832 -1.765794 0.743328 Methylamine-30water-NPT-pos-1_00413 FINAL SINGLE POINT ENERGY -95.737127601199 Magnitude (Debye) : 1.65171 N -2.324038 0.324232 0.762286 H -1.760748 1.062116 1.217405 H -2.492818 0.784543 -0.114016 C -1.415444 -0.813231 0.479923 H -1.183592 -0.742909 -0.594873 H -0.573002 -0.725723 1.093503 H -1.941652 -1.759380 0.748239 Methylamine-30water-NPT-pos-1_00414 FINAL SINGLE POINT ENERGY -95.737282899190 Magnitude (Debye) : 1.59837 N -2.318808 0.324530 0.754156 H -1.782922 1.071202 1.232871 H -2.506652 0.761911 -0.138108 C -1.416555 -0.808328 0.475839 H -1.201285 -0.755219 -0.601028 H -0.578420 -0.723344 1.075564 H -1.935081 -1.747318 0.747765 Methylamine-30water-NPT-pos-1_00415 FINAL SINGLE POINT ENERGY -95.738727295381 Magnitude (Debye) : 1.52751 N -2.312959 0.325166 0.746595 H -1.808818 1.074617 1.246915 H -2.527343 0.739133 -0.162493 C -1.419271 -0.803708 0.470871 H -1.215968 -0.771366 -0.603642 H -0.565535 -0.719455 1.067337 H -1.925723 -1.731917 0.742879 Methylamine-30water-NPT-pos-1_00416 FINAL SINGLE POINT ENERGY -95.739887974847 Magnitude (Debye) : 1.44322 N -2.306906 0.326191 0.739379 H -1.837267 1.073290 1.257888 H -2.552832 0.716042 -0.182473 C -1.423065 -0.799232 0.465264 H -1.226891 -0.790563 -0.604350 H -0.537754 -0.714325 1.066031 H -1.915928 -1.717019 0.735383 Methylamine-30water-NPT-pos-1_00417 FINAL SINGLE POINT ENERGY -95.739420383917 Magnitude (Debye) : 1.35315 N -2.301084 0.327528 0.732217 H -1.866197 1.069598 1.265354 H -2.580832 0.692840 -0.194270 C -1.426969 -0.794669 0.459522 H -1.233342 -0.811785 -0.605279 H -0.503661 -0.708767 1.065712 H -1.908150 -1.706971 0.727552 Methylamine-30water-NPT-pos-1_00418 FINAL SINGLE POINT ENERGY -95.738125191692 Magnitude (Debye) : 1.26696 N -2.295863 0.328982 0.724837 H -1.893178 1.066740 1.269971 H -2.609358 0.670333 -0.196156 C -1.430042 -0.789859 0.454113 H -1.234888 -0.833904 -0.608299 H -0.472120 -0.703628 1.060840 H -1.904061 -1.704928 0.721474 Methylamine-30water-NPT-pos-1_00419 FINAL SINGLE POINT ENERGY -95.737409485917 Magnitude (Debye) : 1.19314 N -2.291481 0.330320 0.717093 H -1.916169 1.067603 1.272823 H -2.637225 0.649856 -0.188898 C -1.431652 -0.784869 0.449310 H -1.231599 -0.855792 -0.614242 H -0.449565 -0.699509 1.048010 H -1.903782 -1.711217 0.718373 Methylamine-30water-NPT-pos-1_00420 FINAL SINGLE POINT ENERGY -95.737634317109 Magnitude (Debye) : 1.13655 N -2.287997 0.331369 0.709055 H -1.934120 1.073517 1.274424 H -2.664369 0.633052 -0.175613 C -1.431529 -0.780023 0.445173 H -1.224148 -0.876359 -0.622534 H -0.439381 -0.696671 1.026137 H -1.905861 -1.723049 0.718359 Methylamine-30water-NPT-pos-1_00421 FINAL SINGLE POINT ENERGY -95.738265587393 Magnitude (Debye) : 1.09752 N -2.285304 0.332079 0.701029 H -1.947054 1.083699 1.274060 H -2.691798 0.621496 -0.160941 C -1.429695 -0.775791 0.441554 H -1.213738 -0.894569 -0.631494 H -0.441942 -0.695016 0.996206 H -1.908040 -1.735865 0.720732 Methylamine-30water-NPT-pos-1_00422 FINAL SINGLE POINT ENERGY -95.738689948573 Magnitude (Debye) : 1.07210 N -2.283239 0.332521 0.693438 H -1.955595 1.095880 1.270017 H -2.720916 0.616191 -0.149305 C -1.426414 -0.772643 0.438140 H -1.201896 -0.909497 -0.639112 H -0.454515 -0.694081 0.961092 H -1.908186 -1.745180 0.724494 Methylamine-30water-NPT-pos-1_00423 FINAL SINGLE POINT ENERGY -95.738481496767 Magnitude (Debye) : 1.05415 N -2.281739 0.332842 0.686614 H -1.960352 1.107607 1.260450 H -2.752309 0.616987 -0.142780 C -1.422198 -0.770942 0.434491 H -1.190231 -0.920441 -0.643860 H -0.471101 -0.693046 0.925410 H -1.904900 -1.747850 0.728756 Methylamine-30water-NPT-pos-1_00424 FINAL SINGLE POINT ENERGY -95.737785499639 Magnitude (Debye) : 1.03944 N -2.280925 0.333207 0.680662 H -1.961537 1.117338 1.244206 H -2.784810 0.622384 -0.140173 C -1.417757 -0.770888 0.430125 H -1.180186 -0.927016 -0.645229 H -0.483040 -0.690804 0.894898 H -1.897728 -1.742621 0.732973 Methylamine-30water-NPT-pos-1_00425 FINAL SINGLE POINT ENERGY -95.737795271078 Magnitude (Debye) : 1.02861 N -2.281063 0.333731 0.675486 H -1.958849 1.124901 1.221230 H -2.815734 0.629971 -0.138242 C -1.413763 -0.772469 0.424660 H -1.172820 -0.929217 -0.643913 H -0.481962 -0.686197 0.874691 H -1.887157 -1.730247 0.737071 Methylamine-30water-NPT-pos-1_00426 FINAL SINGLE POINT ENERGY -95.739081558449 Magnitude (Debye) : 1.02630 N -2.282422 0.334432 0.670916 H -1.951561 1.131366 1.192497 H -2.842057 0.637219 -0.133861 C -1.410445 -0.775420 0.418015 H -1.168639 -0.927394 -0.641669 H -0.464844 -0.678509 0.866787 H -1.874498 -1.713397 0.741534 Methylamine-30water-NPT-pos-1_00427 FINAL SINGLE POINT ENERGY -95.740330894597 Magnitude (Debye) : 1.03763 N -2.285155 0.335221 0.666829 H -1.938796 1.138435 1.159558 H -2.861606 0.642132 -0.125544 C -1.407392 -0.779224 0.410458 H -1.167566 -0.922188 -0.640913 H -0.436463 -0.667864 0.869033 H -1.861651 -1.696271 0.747373 Methylamine-30water-NPT-pos-1_00428 FINAL SINGLE POINT ENERGY -95.740494070018 Magnitude (Debye) : 1.06536 N -2.289232 0.335956 0.663227 H -1.919992 1.147468 1.123845 H -2.873795 0.643586 -0.113985 C -1.403868 -0.783223 0.402451 H -1.169095 -0.914435 -0.644063 H -0.406045 -0.655144 0.876838 H -1.850623 -1.683573 0.755818 Methylamine-30water-NPT-pos-1_00429 FINAL SINGLE POINT ENERGY -95.740044799953 Magnitude (Debye) : 1.10908 N -2.294405 0.336507 0.660273 H -1.895382 1.158518 1.086108 H -2.879861 0.641437 -0.101924 C -1.399256 -0.786823 0.394443 H -1.172597 -0.905036 -0.652705 H -0.382355 -0.641544 0.885506 H -1.842715 -1.678736 0.767632 Methylamine-30water-NPT-pos-1_00430 FINAL SINGLE POINT ENERGY -95.739783129458 Magnitude (Debye) : 1.16619 N -2.300220 0.336797 0.658249 H -1.866266 1.169991 1.046295 H -2.882517 0.636356 -0.093452 C -1.393288 -0.789683 0.386773 H -1.177605 -0.894854 -0.666866 H -0.371214 -0.628181 0.891445 H -1.837771 -1.682253 0.782318 Methylamine-30water-NPT-pos-1_00431 FINAL SINGLE POINT ENERGY -95.740038649187 Magnitude (Debye) : 1.23323 N -2.306128 0.336813 0.657433 H -1.834867 1.179234 1.003985 H -2.884859 0.629299 -0.092590 C -1.386069 -0.791760 0.379653 H -1.183922 -0.884654 -0.684843 H -0.375016 -0.615869 0.892505 H -1.834191 -1.691535 0.797904 Methylamine-30water-NPT-pos-1_00432 FINAL SINGLE POINT ENERGY -95.740633291192 Magnitude (Debye) : 1.30631 N -2.311666 0.336592 0.657929 H -1.803824 1.183639 0.958944 H -2.888744 0.620724 -0.101335 C -1.378012 -0.793214 0.373150 H -1.191517 -0.875100 -0.703736 H -0.392793 -0.604982 0.888069 H -1.829724 -1.702427 0.811551 Methylamine-30water-NPT-pos-1_00433 FINAL SINGLE POINT ENERGY -95.740823449636 Magnitude (Debye) : 1.38154 N -2.316587 0.336201 0.659553 H -1.775541 1.181610 0.911437 H -2.893704 0.610099 -0.118373 C -1.369777 -0.794273 0.367179 H -1.200333 -0.866754 -0.720400 H -0.420228 -0.595292 0.879195 H -1.822404 -1.711040 0.820486 Methylamine-30water-NPT-pos-1_00434 FINAL SINGLE POINT ENERGY -95.739877115292 Magnitude (Debye) : 1.45566 N -2.320846 0.335683 0.661863 H -1.751631 1.173053 0.862239 H -2.897427 0.596200 -0.139683 C -1.362205 -0.795152 0.361505 H -1.210130 -0.860071 -0.732348 H -0.449767 -0.585828 0.868715 H -1.811100 -1.714895 0.822706 Methylamine-30water-NPT-pos-1_00435 FINAL SINGLE POINT ENERGY -95.738337571667 Magnitude (Debye) : 1.52644 N -2.324492 0.335003 0.664306 H -1.732617 1.159415 0.812477 H -2.897286 0.577871 -0.160473 C -1.356199 -0.796002 0.355800 H -1.220430 -0.855358 -0.738370 H -0.471868 -0.574960 0.860746 H -1.795699 -1.713354 0.817352 Methylamine-30water-NPT-pos-1_00436 FINAL SINGLE POINT ENERGY -95.737770260652 Magnitude (Debye) : 1.59233 N -2.327560 0.334034 0.666360 H -1.717951 1.143346 0.763397 H -2.891688 0.554570 -0.176945 C -1.352423 -0.796842 0.349816 H -1.230525 -0.852737 -0.738827 H -0.478597 -0.561132 0.858805 H -1.777076 -1.707681 0.804867 Methylamine-30water-NPT-pos-1_00437 FINAL SINGLE POINT ENERGY -95.738269721265 Magnitude (Debye) : 1.65171 N -2.330026 0.332592 0.667636 H -1.706445 1.127990 0.716134 H -2.880734 0.526535 -0.187255 C -1.350942 -0.797470 0.343611 H -1.239523 -0.852109 -0.735648 H -0.468250 -0.544185 0.863128 H -1.756926 -1.700893 0.786989 Methylamine-30water-NPT-pos-1_00438 FINAL SINGLE POINT ENERGY -95.738131048323 Magnitude (Debye) : 1.70266 N -2.331762 0.330499 0.667926 H -1.697002 1.116011 0.671629 H -2.866295 0.494689 -0.191809 C -1.351181 -0.797453 0.337588 H -1.246463 -0.853151 -0.731933 H -0.446178 -0.525929 0.870084 H -1.737407 -1.697196 0.766458 Methylamine-30water-NPT-pos-1_00439 FINAL SINGLE POINT ENERGY -95.736751713485 Magnitude (Debye) : 1.74308 N -2.332529 0.327645 0.667198 H -1.689347 1.108751 0.630669 H -2.851647 0.460406 -0.193021 C -1.352284 -0.796302 0.332280 H -1.250491 -0.855347 -0.731019 H -0.420810 -0.509228 0.874505 H -1.720501 -1.700696 0.746241 Methylamine-30water-NPT-pos-1_00440 FINAL SINGLE POINT ENERGY -95.735313124068 Magnitude (Debye) : 1.77114 N -2.332021 0.324011 0.665532 H -1.684289 1.106017 0.593988 H -2.840659 0.425175 -0.194398 C -1.353503 -0.793733 0.328126 H -1.251078 -0.858066 -0.735159 H -0.399584 -0.496731 0.872174 H -1.707240 -1.713445 0.728436 Methylamine-30water-NPT-pos-1_00441 FINAL SINGLE POINT ENERGY -95.734986053104 Magnitude (Debye) : 1.78594 N -2.330005 0.319656 0.663000 H -1.683351 1.106612 0.562300 H -2.836576 0.390280 -0.198836 C -1.354370 -0.789840 0.325342 H -1.248180 -0.860633 -0.744440 H -0.387235 -0.490191 0.860836 H -1.697311 -1.734021 0.713541 Methylamine-30water-NPT-pos-1_00442 FINAL SINGLE POINT ENERGY -95.735745103086 Magnitude (Debye) : 1.78782 N -2.326450 0.314671 0.659547 H -1.688044 1.109148 0.536186 H -2.840811 0.356672 -0.206811 C -1.354684 -0.785074 0.323885 H -1.242261 -0.862392 -0.756717 H -0.385529 -0.490272 0.840274 H -1.689440 -1.757952 0.700703 Methylamine-30water-NPT-pos-1_00443 FINAL SINGLE POINT ENERGY -95.736717496314 Magnitude (Debye) : 1.77794 N -2.321578 0.309129 0.654959 H -1.699208 1.112703 0.515916 H -2.852556 0.325082 -0.215916 C -1.354454 -0.780077 0.323465 H -1.234182 -0.862771 -0.768618 H -0.393253 -0.496507 0.812164 H -1.682194 -1.779651 0.688617 Methylamine-30water-NPT-pos-1_00444 FINAL SINGLE POINT ENERGY -95.737114885962 Magnitude (Debye) : 1.75747 N -2.315798 0.303055 0.648967 H -1.716673 1.117130 0.501306 H -2.869456 0.296204 -0.222202 C -1.353863 -0.775504 0.323598 H -1.225017 -0.861359 -0.776936 H -0.406155 -0.507313 0.779915 H -1.674604 -1.794334 0.676294 Methylamine-30water-NPT-pos-1_00445 FINAL SINGLE POINT ENERGY -95.736939431041 Magnitude (Debye) : 1.72727 N -2.309600 0.296441 0.641388 H -1.739275 1.123030 0.491694 H -2.888753 0.270696 -0.222095 C -1.353247 -0.771916 0.323696 H -1.215863 -0.857980 -0.779684 H -0.417222 -0.520174 0.748281 H -1.666413 -1.799125 0.663403 Methylamine-30water-NPT-pos-1_00446 FINAL SINGLE POINT ENERGY -95.737206813946 Magnitude (Debye) : 1.68821 N -2.303456 0.289279 0.632219 H -1.765226 1.131361 0.486049 H -2.908244 0.249036 -0.213695 C -1.352975 -0.769684 0.323203 H -1.207660 -0.852729 -0.776620 H -0.418480 -0.532278 0.722256 H -1.658086 -1.793507 0.650345 Methylamine-30water-NPT-pos-1_00447 FINAL SINGLE POINT ENERGY -95.738657643631 Magnitude (Debye) : 1.64142 N -2.297727 0.281626 0.621654 H -1.792685 1.142708 0.483183 H -2.926853 0.231367 -0.197235 C -1.353149 -0.768884 0.321757 H -1.201019 -0.845962 -0.769293 H -0.404992 -0.541660 0.705169 H -1.650706 -1.779433 0.638221 Methylamine-30water-NPT-pos-1_00448 FINAL SINGLE POINT ENERGY -95.740129486183 Magnitude (Debye) : 1.58820 N -2.292600 0.273651 0.610064 H -1.820265 1.156545 0.481943 H -2.944871 0.217413 -0.174977 C -1.353334 -0.769247 0.319292 H -1.196078 -0.838256 -0.760701 H -0.378443 -0.548047 0.697319 H -1.645798 -1.761158 0.628720 Methylamine-30water-NPT-pos-1_00449 FINAL SINGLE POINT ENERGY -95.740080012094 Magnitude (Debye) : 1.52977 N -2.288083 0.265654 0.597934 H -1.847190 1.171005 0.481306 H -2.963840 0.206501 -0.150600 C -1.352674 -0.770252 0.315956 H -1.192493 -0.830359 -0.754545 H -0.346190 -0.552494 0.696596 H -1.645029 -1.744441 0.623830 Methylamine-30water-NPT-pos-1_00450 FINAL SINGLE POINT ENERGY -95.739021687788 Magnitude (Debye) : 1.46748 N -2.284099 0.258006 0.585770 H -1.873068 1.183416 0.480351 H -2.985818 0.197703 -0.128014 C -1.350291 -0.771379 0.311942 H -1.189604 -0.823149 -0.754105 H -0.316987 -0.556368 0.700178 H -1.649678 -1.734645 0.625177 Methylamine-30water-NPT-pos-1_00451 FINAL SINGLE POINT ENERGY -95.738520906252 Magnitude (Debye) : 1.40320 N -2.280615 0.251056 0.573971 H -1.897504 1.191325 0.478203 H -3.011987 0.190041 -0.109790 C -1.345613 -0.772373 0.307386 H -1.186726 -0.817591 -0.761003 H -0.297689 -0.560682 0.705678 H -1.659917 -1.734144 0.633143 Methylamine-30water-NPT-pos-1_00452 FINAL SINGLE POINT ENERGY -95.738954640969 Magnitude (Debye) : 1.33973 N -2.277745 0.245037 0.562743 H -1.919837 1.193433 0.474035 H -3.041349 0.182669 -0.096175 C -1.338485 -0.773357 0.302335 H -1.183402 -0.814659 -0.774500 H -0.292076 -0.565897 0.711517 H -1.674394 -1.741007 0.646345 Methylamine-30water-NPT-pos-1_00453 FINAL SINGLE POINT ENERGY -95.739541424406 Magnitude (Debye) : 1.28082 N -2.275752 0.240008 0.552115 H -1.939090 1.190114 0.467106 H -3.070686 0.174927 -0.085533 C -1.329151 -0.774717 0.296755 H -1.179453 -0.815217 -0.791803 H -0.300703 -0.571915 0.716996 H -1.690574 -1.750314 0.662009 Methylamine-30water-NPT-pos-1_00454 FINAL SINGLE POINT ENERGY -95.739624424268 Magnitude (Debye) : 1.23059 N -2.274936 0.235859 0.542040 H -1.954085 1.183353 0.456789 H -3.095932 0.166306 -0.075747 C -1.318188 -0.776890 0.290539 H -1.174866 -0.819875 -0.809160 H -0.320909 -0.578087 0.722397 H -1.705574 -1.756752 0.676929 Methylamine-30water-NPT-pos-1_00455 FINAL SINGLE POINT ENERGY -95.739213924417 Magnitude (Debye) : 1.19282 N -2.275506 0.232364 0.532473 H -1.963717 1.176045 0.442589 H -3.113832 0.156408 -0.065452 C -1.306441 -0.780215 0.283538 H -1.169622 -0.828899 -0.823084 H -0.346924 -0.583229 0.729123 H -1.716920 -1.756493 0.688309 Methylamine-30water-NPT-pos-1_00456 FINAL SINGLE POINT ENERGY -95.738981991531 Magnitude (Debye) : 1.17057 N -2.277484 0.229285 0.523415 H -1.967334 1.170732 0.424181 H -3.123044 0.144933 -0.054617 C -1.294909 -0.784873 0.275591 H -1.163588 -0.842181 -0.831241 H -0.370742 -0.585748 0.739601 H -1.722985 -1.747943 0.694255 Methylamine-30water-NPT-pos-1_00457 FINAL SINGLE POINT ENERGY -95.739799434545 Magnitude (Debye) : 1.16576 N -2.280651 0.226480 0.514910 H -1.965104 1.168286 0.401476 H -3.124563 0.131664 -0.044610 C -1.284494 -0.790848 0.266619 H -1.156449 -0.859283 -0.832927 H -0.384805 -0.584123 0.756301 H -1.723197 -1.731870 0.694008 Methylamine-30water-NPT-pos-1_00458 FINAL SINGLE POINT ENERGY -95.741316901594 Magnitude (Debye) : 1.17864 N -2.284555 0.223945 0.507017 H -1.958150 1.167448 0.374678 H -3.121506 0.116445 -0.037917 C -1.275650 -0.797864 0.256777 H -1.147690 -0.879508 -0.829261 H -0.385975 -0.577756 0.779725 H -1.718130 -1.711331 0.688100 Methylamine-30water-NPT-pos-1_00459 FINAL SINGLE POINT ENERGY -95.741890761609 Magnitude (Debye) : 1.20720 N -2.288629 0.221775 0.499782 H -1.948325 1.165583 0.344294 H -3.118062 0.099191 -0.037431 C -1.268238 -0.805366 0.246552 H -1.136628 -0.902001 -0.823061 H -0.377238 -0.567544 0.807050 H -1.709492 -1.691414 0.678389 Methylamine-30water-NPT-pos-1_00460 FINAL SINGLE POINT ENERGY -95.740958098738 Magnitude (Debye) : 1.24726 N -2.292369 0.220052 0.493167 H -1.937724 1.160047 0.311037 H -3.117517 0.080008 -0.045250 C -1.261755 -0.812621 0.236628 H -1.122540 -0.925856 -0.818192 H -0.365133 -0.555509 0.833151 H -1.699789 -1.678356 0.667740 Methylamine-30water-NPT-pos-1_00461 FINAL SINGLE POINT ENERGY -95.739875003228 Magnitude (Debye) : 1.29345 N -2.295501 0.218751 0.486988 H -1.928157 1.149310 0.275641 H -3.120320 0.059421 -0.061495 C -1.255700 -0.818942 0.227661 H -1.104898 -0.950160 -0.818185 H -0.355977 -0.543913 0.852848 H -1.691400 -1.677575 0.659028 Methylamine-30water-NPT-pos-1_00462 FINAL SINGLE POINT ENERGY -95.739912760103 Magnitude (Debye) : 1.34129 N -2.298023 0.217685 0.480918 H -1.920778 1.133477 0.238661 H -3.123866 0.038466 -0.084124 C -1.249815 -0.823962 0.220121 H -1.083686 -0.973953 -0.824548 H -0.353873 -0.534605 0.862458 H -1.685271 -1.691089 0.653700 Methylamine-30water-NPT-pos-1_00463 FINAL SINGLE POINT ENERGY -95.740783459215 Magnitude (Debye) : 1.38859 N -2.300079 0.216537 0.474565 H -1.915910 1.114208 0.200351 H -3.124202 0.018447 -0.109904 C -1.244148 -0.827764 0.214230 H -1.059634 -0.996132 -0.835866 H -0.360276 -0.528716 0.860346 H -1.680311 -1.716287 0.651001 Methylamine-30water-NPT-pos-1_00464 FINAL SINGLE POINT ENERGY -95.741497414099 Magnitude (Debye) : 1.43539 N -2.301812 0.214933 0.467561 H -1.913144 1.094096 0.160694 H -3.118113 0.000500 -0.135669 C -1.238977 -0.830786 0.209948 H -1.034208 -1.015454 -0.848485 H -0.374047 -0.526510 0.847061 H -1.674143 -1.747320 0.648661 Methylamine-30water-NPT-pos-1_00465 FINAL SINGLE POINT ENERGY -95.741515216025 Magnitude (Debye) : 1.48262 N -2.303263 0.212556 0.459623 H -1.911724 1.075664 0.119668 H -3.104342 -0.014757 -0.159201 C -1.234712 -0.833606 0.207001 H -1.009328 -1.030705 -0.858193 H -0.391524 -0.527262 0.825364 H -1.664446 -1.777696 0.644255 Methylamine-30water-NPT-pos-1_00466 FINAL SINGLE POINT ENERGY -95.740969544182 Magnitude (Debye) : 1.53067 N -2.304335 0.209229 0.450569 H -1.911042 1.060332 0.077670 H -3.083964 -0.027416 -0.179676 C -1.231830 -0.836780 0.204946 H -0.986995 -1.040921 -0.861791 H -0.406802 -0.529246 0.800009 H -1.649823 -1.802192 0.636163 Methylamine-30water-NPT-pos-1_00467 FINAL SINGLE POINT ENERGY -95.740640496783 Magnitude (Debye) : 1.57886 N -2.304801 0.204958 0.440323 H -1.910947 1.047966 0.035859 H -3.060162 -0.038307 -0.197773 C -1.230778 -0.840728 0.203300 H -0.968919 -1.045546 -0.857978 H -0.413017 -0.530114 0.776686 H -1.630075 -1.817717 0.623921 Methylamine-30water-NPT-pos-1_00468 FINAL SINGLE POINT ENERGY -95.741328869063 Magnitude (Debye) : 1.62569 N -2.304369 0.199884 0.428903 H -1.911676 1.037266 -0.003902 H -3.037467 -0.048827 -0.215373 C -1.231752 -0.845620 0.201750 H -0.956214 -1.044509 -0.847660 H -0.405352 -0.528014 0.759738 H -1.606158 -1.823611 0.608269 Methylamine-30water-NPT-pos-1_00469 FINAL SINGLE POINT ENERGY -95.742456771086 Magnitude (Debye) : 1.66862 N -2.302801 0.194193 0.416387 H -1.913522 1.026675 -0.039523 H -3.020345 -0.060510 -0.234614 C -1.234472 -0.851254 0.200329 H -0.949184 -1.038210 -0.833836 H -0.384251 -0.522869 0.749930 H -1.580024 -1.821763 0.591084 Methylamine-30water-NPT-pos-1_00470 FINAL SINGLE POINT ENERGY -95.742531390537 Magnitude (Debye) : 1.70319 N -2.300041 0.188010 0.402844 H -1.916493 1.015201 -0.069311 H -3.011433 -0.074374 -0.256438 C -1.238198 -0.857058 0.199359 H -0.947300 -1.027429 -0.821034 H -0.355445 -0.516491 0.744663 H -1.554361 -1.816495 0.575186 Methylamine-30water-NPT-pos-1_00471 FINAL SINGLE POINT ENERGY -95.741278774415 Magnitude (Debye) : 1.72319 N -2.296281 0.181336 0.388291 H -1.920125 1.002862 -0.092445 H -3.010493 -0.090454 -0.279616 C -1.242030 -0.862276 0.199207 H -0.949495 -1.013174 -0.814100 H -0.326708 -0.511387 0.740264 H -1.532086 -1.813712 0.563797 Methylamine-30water-NPT-pos-1_00472 FINAL SINGLE POINT ENERGY -95.740069830642 Magnitude (Debye) : 1.72264 N -2.291919 0.174061 0.372716 H -1.923495 0.990690 -0.109143 H -3.014926 -0.107886 -0.301187 C -1.245181 -0.866261 0.200055 H -0.954752 -0.996504 -0.816360 H -0.304730 -0.509585 0.733880 H -1.515521 -1.818691 0.559500 Methylamine-30water-NPT-pos-1_00473 FINAL SINGLE POINT ENERGY -95.739970872359 Magnitude (Debye) : 1.69857 N -2.287417 0.166028 0.356161 H -1.925418 0.980360 -0.120501 H -3.021280 -0.125412 -0.317883 C -1.247118 -0.868768 0.201829 H -0.962660 -0.978488 -0.828022 H -0.293715 -0.512132 0.724117 H -1.505582 -1.833117 0.563014 Methylamine-30water-NPT-pos-1_00474 FINAL SINGLE POINT ENERGY -95.740525253432 Magnitude (Debye) : 1.65271 N -2.283182 0.157129 0.338762 H -1.924800 0.973467 -0.128012 H -3.026632 -0.141900 -0.327451 C -1.247591 -0.870055 0.204224 H -0.973464 -0.960332 -0.846044 H -0.295072 -0.519026 0.711020 H -1.501660 -1.853852 0.572790 Methylamine-30water-NPT-pos-1_00475 FINAL SINGLE POINT ENERGY -95.740575698232 Magnitude (Debye) : 1.59142 N -2.279489 0.147386 0.320757 H -1.921048 0.970688 -0.132951 H -3.029390 -0.156673 -0.329331 C -1.246629 -0.870718 0.206782 H -0.987562 -0.943519 -0.865606 H -0.307360 -0.529249 0.695953 H -1.502292 -1.874774 0.585854 Methylamine-30water-NPT-pos-1_00476 FINAL SINGLE POINT ENERGY -95.739362256031 Magnitude (Debye) : 1.52371 N -2.276451 0.137005 0.302458 H -1.914365 0.971204 -0.135970 H -3.029652 -0.169668 -0.324816 C -1.244536 -0.871447 0.208959 H -1.004904 -0.929775 -0.882005 H -0.326250 -0.540818 0.681492 H -1.505953 -1.889771 0.599080 Methylamine-30water-NPT-pos-1_00477 FINAL SINGLE POINT ENERGY -95.737038529037 Magnitude (Debye) : 1.45837 N -2.274024 0.126357 0.284240 H -1.905715 0.972856 -0.137135 H -3.029205 -0.181456 -0.316817 C -1.241856 -0.872859 0.210193 H -1.024672 -0.920905 -0.891944 H -0.344935 -0.550972 0.671153 H -1.511481 -1.894700 0.610062 Methylamine-30water-NPT-pos-1_00478 FINAL SINGLE POINT ENERGY -95.734918814201 Magnitude (Debye) : 1.40139 N -2.272069 0.115899 0.266518 H -1.896485 0.972997 -0.136321 H -3.030970 -0.193035 -0.309130 C -1.239220 -0.875397 0.210005 H -1.045274 -0.918575 -0.894048 H -0.355968 -0.556826 0.668476 H -1.518209 -1.888081 0.617492 Methylamine-30water-NPT-pos-1_00479 FINAL SINGLE POINT ENERGY -95.734330127565 Magnitude (Debye) : 1.35510 N -2.270463 0.106043 0.249685 H -1.888025 0.969564 -0.133670 H -3.037647 -0.205330 -0.305170 C -1.237044 -0.879226 0.208151 H -1.064538 -0.924132 -0.888941 H -0.354875 -0.556620 0.675282 H -1.525964 -1.871140 0.621291 Methylamine-30water-NPT-pos-1_00480 FINAL SINGLE POINT ENERGY -95.734587809880 Magnitude (Debye) : 1.31890 N -2.269225 0.097039 0.234028 H -1.881248 0.961880 -0.129852 H -3.049916 -0.218517 -0.306604 C -1.235268 -0.884161 0.204747 H -1.080009 -0.938454 -0.879107 H -0.343061 -0.550763 0.690207 H -1.535057 -1.847591 0.622634 Methylamine-30water-NPT-pos-1_00481 FINAL SINGLE POINT ENERGY -95.734038417440 Magnitude (Debye) : 1.29041 N -2.268579 0.088918 0.219692 H -1.876441 0.950978 -0.126085 H -3.065603 -0.231707 -0.312904 C -1.233440 -0.889716 0.200214 H -1.089317 -0.961886 -0.868463 H -0.326721 -0.541533 0.709193 H -1.546244 -1.823082 0.623826 Methylamine-30water-NPT-pos-1_00482 FINAL SINGLE POINT ENERGY -95.732783544066 Magnitude (Debye) : 1.26631 N -2.268860 0.081525 0.206706 H -1.873319 0.939294 -0.123883 H -3.080678 -0.243341 -0.322165 C -1.231032 -0.895303 0.195088 H -1.090608 -0.994251 -0.861325 H -0.313095 -0.531812 0.727426 H -1.560458 -1.803815 0.627746 Methylamine-30water-NPT-pos-1_00483 FINAL SINGLE POINT ENERGY -95.732646905574 Magnitude (Debye) : 1.24360 N -2.270342 0.074629 0.195031 H -1.871363 0.929715 -0.124635 H -3.091176 -0.251930 -0.332390 C -1.227699 -0.900490 0.189848 H -1.082958 -1.034873 -0.860665 H -0.307648 -0.524053 0.740930 H -1.578132 -1.794170 0.636675 Methylamine-30water-NPT-pos-1_00484 FINAL SINGLE POINT ENERGY -95.734561375390 Magnitude (Debye) : 1.22173 N -2.273105 0.068052 0.184587 H -1.870340 0.924222 -0.129115 H -3.094703 -0.256637 -0.342403 C -1.223413 -0.905219 0.184806 H -1.066669 -1.082492 -0.866417 H -0.313089 -0.519831 0.747257 H -1.598380 -1.794576 0.651033 Methylamine-30water-NPT-pos-1_00485 FINAL SINGLE POINT ENERGY -95.737360198863 Magnitude (Debye) : 1.20375 N -2.276979 0.061756 0.175271 H -1.870700 0.922883 -0.137219 H -3.091124 -0.257539 -0.352244 C -1.218463 -0.909822 0.180076 H -1.043264 -1.135115 -0.875230 H -0.329284 -0.519706 0.745690 H -1.618844 -1.801608 0.669125 Methylamine-30water-NPT-pos-1_00486 FINAL SINGLE POINT ENERGY -95.739249173521 Magnitude (Debye) : 1.19487 N -2.281575 0.055856 0.166980 H -1.873472 0.923931 -0.148087 H -3.082544 -0.255638 -0.363201 C -1.213389 -0.914863 0.175585 H -1.015176 -1.190073 -0.881989 H -0.353334 -0.523110 0.737327 H -1.636469 -1.810199 0.688113 Methylamine-30water-NPT-pos-1_00487 FINAL SINGLE POINT ENERGY -95.739553930064 Magnitude (Debye) : 1.19914 N -2.286395 0.050532 0.159633 H -1.879726 0.924810 -0.160518 H -3.072619 -0.252604 -0.377454 C -1.208890 -0.920945 0.171120 H -0.985230 -1.244400 -0.881919 H -0.379774 -0.528272 0.725097 H -1.648520 -1.815901 0.705269 Methylamine-30water-NPT-pos-1_00488 FINAL SINGLE POINT ENERGY -95.739339716152 Magnitude (Debye) : 1.21729 N -2.290994 0.045912 0.153142 H -1.889960 0.923421 -0.173439 H -3.065037 -0.250206 -0.397163 C -1.205721 -0.928573 0.166412 H -0.956138 -1.295339 -0.872045 H -0.401480 -0.532437 0.713287 H -1.653235 -1.816031 0.718750 Methylamine-30water-NPT-pos-1_00489 FINAL SINGLE POINT ENERGY -95.740263580999 Magnitude (Debye) : 1.24717 N -2.295133 0.041975 0.147349 H -1.903754 0.918936 -0.186205 H -3.061568 -0.249579 -0.423149 C -1.204479 -0.938032 0.161279 H -0.930093 -1.340777 -0.851813 H -0.412081 -0.532850 0.705975 H -1.650067 -1.809924 0.727931 Methylamine-30water-NPT-pos-1_00490 FINAL SINGLE POINT ENERGY -95.742259530243 Magnitude (Debye) : 1.28517 N -2.298846 0.038508 0.141980 H -1.919782 0.912039 -0.198711 H -3.061076 -0.250823 -0.454049 C -1.205339 -0.949223 0.155825 H -0.908473 -1.379544 -0.823190 H -0.409310 -0.528419 0.704675 H -1.639717 -1.798853 0.733529 Methylamine-30water-NPT-pos-1_00491 FINAL SINGLE POINT ENERGY -95.743267778102 Magnitude (Debye) : 1.32680 N -2.302354 0.035165 0.136685 H -1.936129 0.904592 -0.211275 H -3.060415 -0.253290 -0.486747 C -1.207960 -0.961599 0.150503 H -0.891655 -1.411605 -0.790465 H -0.396331 -0.520603 0.707320 H -1.624058 -1.785826 0.737664 Methylamine-30water-NPT-pos-1_00492 FINAL SINGLE POINT ENERGY -95.742093714842 Magnitude (Debye) : 1.36669 N -2.305911 0.031577 0.131129 H -1.950789 0.898757 -0.224319 H -3.056302 -0.256226 -0.517702 C -1.211703 -0.974273 0.145958 H -0.879048 -1.438070 -0.759628 H -0.379472 -0.512486 0.709784 H -1.605860 -1.775106 0.743640 Methylamine-30water-NPT-pos-1_00493 FINAL SINGLE POINT ENERGY -95.740110837033 Magnitude (Debye) : 1.39970 N -2.309671 0.027473 0.125062 H -1.962219 0.895860 -0.237922 H -3.046780 -0.259245 -0.544187 C -1.215936 -0.986293 0.142790 H -0.869502 -1.460786 -0.736963 H -0.364969 -0.507146 0.708128 H -1.588091 -1.771027 0.755095 Methylamine-30water-NPT-pos-1_00494 FINAL SINGLE POINT ENERGY -95.739473071407 Magnitude (Debye) : 1.42292 N -2.313633 0.022750 0.118348 H -1.969680 0.895618 -0.251501 H -3.031821 -0.262518 -0.565003 C -1.220211 -0.996967 0.141412 H -0.862208 -1.481359 -0.726851 H -0.357138 -0.506665 0.699828 H -1.572862 -1.776075 0.774361 Methylamine-30water-NPT-pos-1_00495 FINAL SINGLE POINT ENERGY -95.740489518810 Magnitude (Debye) : 1.43679 N -2.317641 0.017466 0.110983 H -1.973216 0.896267 -0.263880 H -3.013320 -0.266759 -0.580684 C -1.224294 -1.006113 0.141992 H -0.857619 -1.500100 -0.729892 H -0.357866 -0.511814 0.684033 H -1.560668 -1.789397 0.800919 Methylamine-30water-NPT-pos-1_00496 FINAL SINGLE POINT ENERGY -95.741706012463 Magnitude (Debye) : 1.44442 N -2.321439 0.011771 0.103099 H -1.973329 0.895468 -0.273716 H -2.994604 -0.273089 -0.593284 C -1.228136 -1.014050 0.144464 H -0.857585 -1.515828 -0.742894 H -0.366594 -0.522019 0.661490 H -1.550652 -1.807182 0.831397 Methylamine-30water-NPT-pos-1_00497 FINAL SINGLE POINT ENERGY -95.741974425210 Magnitude (Debye) : 1.44955 N -2.324761 0.005813 0.094927 H -1.970620 0.891320 -0.280007 H -2.979409 -0.282708 -0.605608 C -1.231858 -1.021382 0.148557 H -0.864519 -1.526730 -0.760689 H -0.380340 -0.535363 0.634403 H -1.541539 -1.824586 0.861130 Methylamine-30water-NPT-pos-1_00498 FINAL SINGLE POINT ENERGY -95.741490939051 Magnitude (Debye) : 1.45458 N -2.327433 -0.000348 0.086704 H -1.965535 0.883023 -0.282454 H -2.970423 -0.296341 -0.619839 C -1.235761 -1.028760 0.153849 H -0.880375 -1.531391 -0.778198 H -0.393952 -0.548720 0.606128 H -1.532384 -1.837529 0.885882 Methylamine-30water-NPT-pos-1_00499 FINAL SINGLE POINT ENERGY -95.741300342201 Magnitude (Debye) : 1.46005 N -2.329456 -0.006791 0.078577 H -1.958260 0.871055 -0.281552 H -2.968053 -0.313685 -0.636195 C -1.240249 -1.036699 0.159858 H -0.906022 -1.529378 -0.791674 H -0.401253 -0.558415 0.580342 H -1.522834 -1.843587 0.902863 Methylamine-30water-NPT-pos-1_00500 FINAL SINGLE POINT ENERGY -95.742145891841 Magnitude (Debye) : 1.46560 N -2.330987 -0.013721 0.070573 H -1.948749 0.856930 -0.278462 H -2.970370 -0.333330 -0.652746 C -1.245628 -1.045419 0.166176 H -0.941058 -1.521372 -0.799206 H -0.397653 -0.561705 0.559575 H -1.513127 -1.842242 0.911153 Methylamine-30water-NPT-pos-1_00501 FINAL SINGLE POINT ENERGY -95.743322651379 Magnitude (Debye) : 1.47053 N -2.332258 -0.021389 0.062661 H -1.936903 0.842588 -0.274678 H -2.974258 -0.353250 -0.666587 C -1.251874 -1.054715 0.172565 H -0.983881 -1.509094 -0.800825 H -0.383009 -0.558418 0.543996 H -1.504015 -1.834916 0.911868 Methylamine-30water-NPT-pos-1_00502 FINAL SINGLE POINT ENERGY -95.743196391688 Magnitude (Debye) : 1.47348 N -2.333469 -0.029968 0.054842 H -1.922881 0.829535 -0.271612 H -2.976831 -0.371517 -0.675349 C -1.258598 -1.063968 0.178930 H -1.031946 -1.495103 -0.798386 H -0.361910 -0.551149 0.531712 H -1.496668 -1.824887 0.908162 Methylamine-30water-NPT-pos-1_00503 FINAL SINGLE POINT ENERGY -95.741181844819 Magnitude (Debye) : 1.47251 N -2.334720 -0.039467 0.047197 H -1.907412 0.818146 -0.270233 H -2.976419 -0.386847 -0.678192 C -1.265246 -1.072341 0.185194 H -1.082188 -1.482458 -0.795074 H -0.341052 -0.543788 0.520235 H -1.492491 -1.816803 0.904776 Methylamine-30water-NPT-pos-1_00504 FINAL SINGLE POINT ENERGY -95.738477182464 Magnitude (Debye) : 1.46631 N -2.335986 -0.049697 0.039900 H -1.891868 0.807536 -0.270966 H -2.972977 -0.398888 -0.676144 C -1.271326 -1.079082 0.191235 H -1.131574 -1.474167 -0.794240 H -0.326380 -0.539890 0.507657 H -1.492670 -1.815260 0.906613 Methylamine-30water-NPT-pos-1_00505 FINAL SINGLE POINT ENERGY -95.736592941411 Magnitude (Debye) : 1.45581 N -2.337128 -0.060323 0.033219 H -1.877991 0.796137 -0.273834 H -2.968036 -0.408262 -0.671891 C -1.276545 -1.083820 0.196912 H -1.177574 -1.472522 -0.797758 H -0.321628 -0.541817 0.493039 H -1.497549 -1.822545 0.916404 Methylamine-30water-NPT-pos-1_00506 FINAL SINGLE POINT ENERGY -95.735686217012 Magnitude (Debye) : 1.44458 N -2.337973 -0.070955 0.027475 H -1.867412 0.782590 -0.278727 H -2.964144 -0.416291 -0.669021 C -1.280868 -1.086748 0.202117 H -1.218315 -1.478659 -0.804847 H -0.327873 -0.550457 0.476376 H -1.506258 -1.837142 0.933113 Methylamine-30water-NPT-pos-1_00507 FINAL SINGLE POINT ENERGY -95.734931555671 Magnitude (Debye) : 1.43715 N -2.338423 -0.081265 0.022955 H -1.861206 0.766477 -0.285624 H -2.963688 -0.424360 -0.670626 C -1.284532 -1.088541 0.206752 H -1.252424 -1.492570 -0.812344 H -0.343405 -0.565130 0.458466 H -1.517017 -1.854549 0.952703 Methylamine-30water-NPT-pos-1_00508 FINAL SINGLE POINT ENERGY -95.733757891030 Magnitude (Debye) : 1.43652 N -2.338560 -0.091073 0.019804 H -1.859630 0.748603 -0.294689 H -2.967468 -0.433130 -0.677741 C -1.288008 -1.090123 0.210680 H -1.278869 -1.513441 -0.816169 H -0.363687 -0.583564 0.440763 H -1.527825 -1.869551 0.970409 Methylamine-30water-NPT-pos-1_00509 FINAL SINGLE POINT ENERGY -95.732467843800 Magnitude (Debye) : 1.44312 N -2.338657 -0.100369 0.017973 H -1.862155 0.730810 -0.306233 H -2.974125 -0.442220 -0.688746 C -1.291908 -1.092429 0.213730 H -1.296960 -1.540050 -0.812864 H -0.381868 -0.602181 0.425121 H -1.537032 -1.878033 0.982580 Methylamine-30water-NPT-pos-1_00510 FINAL SINGLE POINT ENERGY -95.732385030685 Magnitude (Debye) : 1.45539 N -2.339089 -0.109244 0.017262 H -1.867797 0.715319 -0.320527 H -2.980962 -0.450628 -0.700297 C -1.296799 -1.096214 0.215754 H -1.306442 -1.571070 -0.800541 H -0.390774 -0.617181 0.413242 H -1.543620 -1.877782 0.987505 Methylamine-30water-NPT-pos-1_00511 FINAL SINGLE POINT ENERGY -95.734403671463 Magnitude (Debye) : 1.47089 N -2.340192 -0.117773 0.017410 H -1.875653 0.703800 -0.337516 H -2.985430 -0.457471 -0.708970 C -1.302897 -1.101850 0.216702 H -1.307551 -1.605305 -0.779258 H -0.386525 -0.626452 0.405902 H -1.547305 -1.868701 0.985653 Methylamine-30water-NPT-pos-1_00512 FINAL SINGLE POINT ENERGY -95.737320283940 Magnitude (Debye) : 1.48699 N -2.342150 -0.125930 0.018169 H -1.885362 0.696608 -0.356560 H -2.986251 -0.462494 -0.712518 C -1.309867 -1.109208 0.216646 H -1.300995 -1.641876 -0.750987 H -0.371145 -0.630833 0.402567 H -1.548546 -1.852811 0.979739 Methylamine-30water-NPT-pos-1_00513 FINAL SINGLE POINT ENERGY -95.739090925878 Magnitude (Debye) : 1.50114 N -2.344962 -0.133563 0.019334 H -1.897143 0.692668 -0.376382 H -2.983847 -0.466225 -0.710409 C -1.316942 -1.117735 0.215717 H -1.287862 -1.680341 -0.719245 H -0.351216 -0.633324 0.401815 H -1.548466 -1.834001 0.974540 Methylamine-30water-NPT-pos-1_00514 FINAL SINGLE POINT ENERGY -95.739385993537 Magnitude (Debye) : 1.51113 N -2.348452 -0.140453 0.020759 H -1.911434 0.690077 -0.395327 H -2.980227 -0.469890 -0.703781 C -1.323260 -1.126693 0.214037 H -1.269494 -1.720598 -0.688230 H -0.334175 -0.637187 0.402112 H -1.548535 -1.817069 0.975965 Methylamine-30water-NPT-pos-1_00515 FINAL SINGLE POINT ENERGY -95.739682934225 Magnitude (Debye) : 1.51558 N -2.352344 -0.146396 0.022351 H -1.928441 0.686976 -0.411811 H -2.978439 -0.475135 -0.694887 C -1.328154 -1.135478 0.211743 H -1.247414 -1.762476 -0.661505 H -0.325603 -0.644676 0.402285 H -1.549913 -1.805746 0.988850 Methylamine-30water-NPT-pos-1_00516 FINAL SINGLE POINT ENERGY -95.740980169532 Magnitude (Debye) : 1.51453 N -2.356350 -0.151292 0.024027 H -1.947841 0.682249 -0.424755 H -2.981576 -0.483541 -0.686003 C -1.331284 -1.143888 0.209081 H -1.223346 -1.805112 -0.640753 H -0.328222 -0.656637 0.401659 H -1.552717 -1.800572 1.014218 Methylamine-30water-NPT-pos-1_00517 FINAL SINGLE POINT ENERGY -95.742515661551 Magnitude (Debye) : 1.50902 N -2.360260 -0.155213 0.025642 H -1.968718 0.675853 -0.433868 H -2.991536 -0.496004 -0.678107 C -1.332649 -1.152180 0.206440 H -1.199259 -1.846612 -0.625417 H -0.341731 -0.672503 0.400049 H -1.555882 -1.798694 1.048412 Methylamine-30water-NPT-pos-1_00518 FINAL SINGLE POINT ENERGY -95.742925472231 Magnitude (Debye) : 1.49935 N -2.363977 -0.158421 0.026951 H -1.989704 0.668772 -0.439721 H -3.008218 -0.512297 -0.670119 C -1.332533 -1.160864 0.204242 H -1.177268 -1.884363 -0.613466 H -0.362856 -0.690351 0.397741 H -1.557782 -1.795874 1.085046 Methylamine-30water-NPT-pos-1_00519 FINAL SINGLE POINT ENERGY -95.741858718095 Magnitude (Debye) : 1.48394 N -2.367493 -0.161329 0.027644 H -2.009280 0.662606 -0.443587 H -3.029732 -0.531152 -0.659396 C -1.331426 -1.170464 0.202818 H -1.159369 -1.915813 -0.602605 H -0.385674 -0.707071 0.395446 H -1.556985 -1.788635 1.117760 Methylamine-30water-NPT-pos-1_00520 FINAL SINGLE POINT ENERGY -95.740440286441 Magnitude (Debye) : 1.46019 N -2.370815 -0.164393 0.027421 H -2.026193 0.658871 -0.447030 H -3.053398 -0.550790 -0.643074 C -1.329924 -1.181334 0.202355 H -1.147145 -1.939222 -0.591228 H -0.402854 -0.718952 0.394081 H -1.552662 -1.775257 1.141968 Methylamine-30water-NPT-pos-1_00521 FINAL SINGLE POINT ENERGY -95.740204823951 Magnitude (Debye) : 1.42657 N -2.373897 -0.168000 0.026062 H -2.039829 0.658198 -0.451364 H -3.076792 -0.569517 -0.619286 C -1.328511 -1.193521 0.202930 H -1.141531 -1.954122 -0.578880 H -0.408460 -0.723021 0.394212 H -1.544687 -1.755885 1.155563 Methylamine-30water-NPT-pos-1_00522 FINAL SINGLE POINT ENERGY -95.741082897050 Magnitude (Debye) : 1.38380 N -2.376600 -0.172389 0.023455 H -2.050384 0.659843 -0.457245 H -3.098419 -0.586186 -0.587774 C -1.327309 -1.206644 0.204557 H -1.142690 -1.961473 -0.566387 H -0.401154 -0.718688 0.395391 H -1.533593 -1.732315 1.159154 Methylamine-30water-NPT-pos-1_00523 FINAL SINGLE POINT ENERGY -95.741293284989 Magnitude (Debye) : 1.33449 N -2.378694 -0.177632 0.019610 H -2.058717 0.661837 -0.464628 H -3.117987 -0.600462 -0.549910 C -1.326020 -1.219891 0.207180 H -1.150028 -1.963560 -0.555722 H -0.384848 -0.708226 0.396059 H -1.520478 -1.707698 1.156147 Methylamine-30water-NPT-pos-1_00524 FINAL SINGLE POINT ENERGY -95.739786292773 Magnitude (Debye) : 1.28150 N -2.379898 -0.183676 0.014661 H -2.065967 0.661700 -0.473094 H -3.136335 -0.612860 -0.508291 C -1.324145 -1.232206 0.210614 H -1.162403 -1.963526 -0.549524 H -0.366069 -0.695571 0.394219 H -1.506820 -1.686065 1.152374 Methylamine-30water-NPT-pos-1_00525 FINAL SINGLE POINT ENERGY -95.737761116112 Magnitude (Debye) : 1.22657 N -2.379957 -0.190431 0.008831 H -2.073150 0.657318 -0.482279 H -3.154928 -0.624499 -0.465985 C -1.321242 -1.242589 0.214535 H -1.178514 -1.964421 -0.550104 H -0.350865 -0.684671 0.388188 H -1.494053 -1.671360 1.154531 Methylamine-30water-NPT-pos-1_00526 FINAL SINGLE POINT ENERGY -95.737176354625 Magnitude (Debye) : 1.17099 N -2.378726 -0.197861 0.002387 H -2.080876 0.647618 -0.492205 H -3.174860 -0.636511 -0.425640 C -1.317067 -1.250398 0.218601 H -1.197296 -1.967988 -0.558135 H -0.343179 -0.678473 0.376979 H -1.482932 -1.665987 1.167049 Methylamine-30water-NPT-pos-1_00527 FINAL SINGLE POINT ENERGY -95.738151956741 Magnitude (Debye) : 1.11733 N -2.376234 -0.206048 -0.004418 H -2.089235 0.632869 -0.503438 H -3.195778 -0.649388 -0.388832 C -1.311618 -1.255511 0.222620 H -1.218057 -1.973957 -0.571840 H -0.344424 -0.678534 0.360356 H -1.473088 -1.669744 1.189241 Methylamine-30water-NPT-pos-1_00528 FINAL SINGLE POINT ENERGY -95.739087471607 Magnitude (Debye) : 1.06969 N -2.372691 -0.215198 -0.011357 H -2.097841 0.614545 -0.517032 H -3.215543 -0.662768 -0.356080 C -1.305134 -1.258274 0.226568 H -1.240278 -1.980451 -0.587435 H -0.353437 -0.684859 0.338752 H -1.463238 -1.680159 1.215640 Methylamine-30water-NPT-pos-1_00529 FINAL SINGLE POINT ENERGY -95.738844791284 Magnitude (Debye) : 1.03217 N -2.368416 -0.225558 -0.018218 H -2.106064 0.594717 -0.534230 H -3.231017 -0.675847 -0.327436 C -1.298061 -1.259308 0.230459 H -1.263334 -1.985124 -0.600505 H -0.366516 -0.695826 0.313112 H -1.451832 -1.693834 1.239124 Methylamine-30water-NPT-pos-1_00530 FINAL SINGLE POINT ENERGY -95.737745506659 Magnitude (Debye) : 1.00759 N -2.363719 -0.237285 -0.024804 H -2.113362 0.575068 -0.555936 H -3.239422 -0.688034 -0.303082 C -1.290994 -1.259321 0.234244 H -1.286368 -1.986241 -0.607374 H -0.377778 -0.708343 0.284627 H -1.437585 -1.707617 1.253846 Methylamine-30water-NPT-pos-1_00531 FINAL SINGLE POINT ENERGY -95.737047913475 Magnitude (Debye) : 0.99758 N -2.358805 -0.250339 -0.030964 H -2.119562 0.555973 -0.582143 H -3.239480 -0.699451 -0.283607 C -1.284536 -1.258943 0.237795 H -1.308350 -1.983288 -0.605951 H -0.380601 -0.718690 0.254380 H -1.419743 -1.719179 1.256605 Methylamine-30water-NPT-pos-1_00532 FINAL SINGLE POINT ENERGY -95.737496435879 Magnitude (Debye) : 1.00335 N -2.353733 -0.264454 -0.036611 H -2.124877 0.536273 -0.611707 H -3.231941 -0.711124 -0.269964 C -1.279049 -1.258552 0.240946 H -1.328208 -1.977176 -0.596083 H -0.370540 -0.724270 0.223072 H -1.398178 -1.727234 1.247172 Methylamine-30water-NPT-pos-1_00533 FINAL SINGLE POINT ENERGY -95.738149285158 Magnitude (Debye) : 1.02553 N -2.348440 -0.279189 -0.041728 H -2.129676 0.513907 -0.642704 H -3.219425 -0.724858 -0.263240 C -1.274428 -1.258139 0.243488 H -1.344965 -1.970184 -0.579577 H -0.348103 -0.725227 0.191170 H -1.373368 -1.731636 1.228253 Methylamine-30water-NPT-pos-1_00534 FINAL SINGLE POINT ENERGY -95.737499356993 Magnitude (Debye) : 1.06309 N -2.342831 -0.294054 -0.046335 H -2.134204 0.486965 -0.673130 H -3.205486 -0.742775 -0.264305 C -1.270118 -1.257342 0.245142 H -1.357863 -1.965628 -0.559876 H -0.318565 -0.724235 0.159323 H -1.346248 -1.733403 1.205238 Methylamine-30water-NPT-pos-1_00535 FINAL SINGLE POINT ENERGY -95.735683460034 Magnitude (Debye) : 1.11263 N -2.336896 -0.308638 -0.050480 H -2.138400 0.454545 -0.701608 H -3.192979 -0.766494 -0.273388 C -1.265384 -1.255665 0.245546 H -1.366415 -1.967122 -0.541163 H -0.289008 -0.724711 0.128491 H -1.317926 -1.734429 1.185279 Methylamine-30water-NPT-pos-1_00536 FINAL SINGLE POINT ENERGY -95.734431033686 Magnitude (Debye) : 1.16915 N -2.330800 -0.322711 -0.054225 H -2.141859 0.417143 -0.727805 H -3.182525 -0.796299 -0.289728 C -1.259566 -1.252766 0.244341 H -1.370347 -1.977335 -0.526825 H -0.265476 -0.729234 0.099716 H -1.289324 -1.736529 1.175036 Methylamine-30water-NPT-pos-1_00537 FINAL SINGLE POINT ENERGY -95.734745344603 Magnitude (Debye) : 1.22822 N -2.324871 -0.336253 -0.057651 H -2.143895 0.376534 -0.752473 H -3.172280 -0.830879 -0.311500 C -1.252224 -1.248705 0.241325 H -1.369436 -1.996715 -0.517931 H -0.251597 -0.738907 0.073824 H -1.260995 -1.739980 1.177568 Methylamine-30water-NPT-pos-1_00538 FINAL SINGLE POINT ENERGY -95.735816224711 Magnitude (Debye) : 1.28771 N -2.319489 -0.349388 -0.060859 H -2.143732 0.335218 -0.777064 H -3.159233 -0.867855 -0.336145 C -1.243162 -1.244033 0.236565 H -1.363428 -2.023082 -0.512862 H -0.248211 -0.753298 0.051227 H -1.233269 -1.742782 1.190798 Methylamine-30water-NPT-pos-1_00539 FINAL SINGLE POINT ENERGY -95.736388361838 Magnitude (Debye) : 1.34769 N -2.314948 -0.362264 -0.063981 H -2.140759 0.295557 -0.802935 H -3.140907 -0.904668 -0.360927 C -1.232413 -1.239627 0.230359 H -1.352147 -2.052483 -0.508406 H -0.253298 -0.770553 0.031780 H -1.206502 -1.741542 1.209134 Methylamine-30water-NPT-pos-1_00540 FINAL SINGLE POINT ENERGY -95.736118453270 Magnitude (Debye) : 1.40835 N -2.311365 -0.374953 -0.067203 H -2.134780 0.258948 -0.830425 H -3.116458 -0.939340 -0.383484 C -1.220228 -1.236425 0.223126 H -1.335670 -2.080652 -0.501325 H -0.262108 -0.787572 0.014686 H -1.181150 -1.733062 1.226448 Methylamine-30water-NPT-pos-1_00541 FINAL SINGLE POINT ENERGY -95.735685269480 Magnitude (Debye) : 1.46831 N -2.308658 -0.387402 -0.070771 H -2.126122 0.225522 -0.858392 H -3.087017 -0.970904 -0.402222 C -1.207028 -1.235204 0.215314 H -1.314437 -2.104244 -0.489449 H -0.267938 -0.800459 -0.001445 H -1.157681 -1.715361 1.238113 Methylamine-30water-NPT-pos-1_00542 FINAL SINGLE POINT ENERGY -95.736187402858 Magnitude (Debye) : 1.52472 N -2.306577 -0.399461 -0.074943 H -2.115568 0.194583 -0.884573 H -3.055472 -0.999573 -0.416499 C -1.193252 -1.236429 0.207336 H -1.289231 -2.121546 -0.472116 H -0.264344 -0.805584 -0.018181 H -1.136432 -1.687961 1.241785 Methylamine-30water-NPT-pos-1_00543 FINAL SINGLE POINT ENERGY -95.737971252454 Magnitude (Debye) : 1.57391 N -2.304777 -0.410951 -0.079922 H -2.104163 0.165371 -0.906534 H -3.025772 -1.026575 -0.426568 C -1.179105 -1.240111 0.199488 H -1.261080 -2.132783 -0.450229 H -0.248488 -0.801108 -0.036469 H -1.117483 -1.651763 1.237557 Methylamine-30water-NPT-pos-1_00544 FINAL SINGLE POINT ENERGY -95.739870309321 Magnitude (Debye) : 1.61188 N -2.302903 -0.421746 -0.085818 H -2.092978 0.137646 -0.922628 H -3.001767 -1.053527 -0.433216 C -1.164414 -1.245763 0.191887 H -1.231093 -2.140143 -0.426066 H -0.223027 -0.787915 -0.056044 H -1.100576 -1.608787 1.227916 Methylamine-30water-NPT-pos-1_00545 FINAL SINGLE POINT ENERGY -95.740578155789 Magnitude (Debye) : 1.63504 N -2.300698 -0.431856 -0.092636 H -2.082911 0.111929 -0.932600 H -2.985868 -1.081411 -0.437174 C -1.148771 -1.252500 0.184471 H -1.200289 -2.147394 -0.402798 H -0.194428 -0.769012 -0.075704 H -1.085100 -1.561787 1.217397 Methylamine-30water-NPT-pos-1_00546 FINAL SINGLE POINT ENERGY -95.740244414407 Magnitude (Debye) : 1.64161 N -2.298060 -0.441482 -0.100294 H -2.074560 0.089435 -0.937748 H -2.978201 -1.109716 -0.438655 C -1.131796 -1.259307 0.177075 H -1.169426 -2.158794 -0.383539 H -0.169593 -0.748080 -0.094093 H -1.070191 -1.513632 1.211449 Methylamine-30water-NPT-pos-1_00547 FINAL SINGLE POINT ENERGY -95.740043627199 Magnitude (Debye) : 1.63255 N -2.295030 -0.450978 -0.108638 H -2.068201 0.071759 -0.940604 H -2.976841 -1.136445 -0.437399 C -1.113314 -1.265344 0.169552 H -1.138910 -2.177226 -0.370052 H -0.153545 -0.728322 -0.110302 H -1.054955 -1.466597 1.214150 Methylamine-30water-NPT-pos-1_00548 FINAL SINGLE POINT ENERGY -95.740519461707 Magnitude (Debye) : 1.61136 N -2.291709 -0.460750 -0.117473 H -2.063919 0.060311 -0.944062 H -2.978870 -1.159003 -0.433135 C -1.093379 -1.270174 0.161900 H -1.108831 -2.202496 -0.361837 H -0.148621 -0.711906 -0.124100 H -1.038702 -1.422028 1.225832 Methylamine-30water-NPT-pos-1_00549 FINAL SINGLE POINT ENERGY -95.741056674336 Magnitude (Debye) : 1.58272 N -2.288152 -0.471120 -0.126622 H -2.061849 0.055623 -0.950152 H -2.981544 -1.175293 -0.426011 C -1.072259 -1.273766 0.154318 H -1.079123 -2.231235 -0.356424 H -0.154406 -0.699712 -0.135965 H -1.021032 -1.380687 1.242690 Methylamine-30water-NPT-pos-1_00550 FINAL SINGLE POINT ENERGY -95.740815884472 Magnitude (Debye) : 1.55060 N -2.284309 -0.482233 -0.135992 H -2.062382 0.056843 -0.959098 H -2.983113 -1.184490 -0.416782 C -1.050411 -1.276343 0.147139 H -1.049711 -2.258509 -0.350640 H -0.167890 -0.691163 -0.147086 H -1.001762 -1.343295 1.258801 Methylamine-30water-NPT-pos-1_00551 FINAL SINGLE POINT ENERGY -95.739649025440 Magnitude (Debye) : 1.51674 N -2.280018 -0.494030 -0.145581 H -2.066123 0.061820 -0.969347 H -2.983232 -1.187360 -0.406748 C -1.028456 -1.278232 0.140727 H -1.020590 -2.279776 -0.341844 H -0.183860 -0.684171 -0.159312 H -0.980822 -1.310721 1.268654 Methylamine-30water-NPT-pos-1_00552 FINAL SINGLE POINT ENERGY -95.738363769484 Magnitude (Debye) : 1.48076 N -2.275047 -0.506291 -0.155418 H -2.073585 0.067781 -0.978512 H -2.982959 -1.186154 -0.397526 C -1.007090 -1.279741 0.135384 H -0.991823 -2.292164 -0.328577 H -0.196010 -0.675591 -0.174909 H -0.958192 -1.283820 1.268683 Methylamine-30water-NPT-pos-1_00553 FINAL SINGLE POINT ENERGY -95.738140475574 Magnitude (Debye) : 1.44154 N -2.269162 -0.518726 -0.165497 H -2.084852 0.072198 -0.984553 H -2.984226 -1.183984 -0.390665 C -0.986900 -1.281024 0.131276 H -0.963514 -2.295016 -0.310744 H -0.199173 -0.662628 -0.195848 H -0.933874 -1.263179 1.257824 Methylamine-30water-NPT-pos-1_00554 FINAL SINGLE POINT ENERGY -95.739074298899 Magnitude (Debye) : 1.39889 N -2.262209 -0.531095 -0.175747 H -2.099408 0.073467 -0.986592 H -2.988719 -1.183709 -0.387206 C -0.968157 -1.281913 0.128332 H -0.935752 -2.290017 -0.289546 H -0.191792 -0.644789 -0.222774 H -0.907850 -1.248901 1.237641 Methylamine-30water-NPT-pos-1_00555 FINAL SINGLE POINT ENERGY -95.739721264105 Magnitude (Debye) : 1.35411 N -2.254201 -0.543306 -0.186022 H -2.116154 0.071247 -0.985253 H -2.996579 -1.186764 -0.387348 C -0.950773 -1.281884 0.126191 H -0.908567 -2.280977 -0.267260 H -0.176476 -0.624661 -0.254459 H -0.880054 -1.240482 1.212303 Methylamine-30water-NPT-pos-1_00556 FINAL SINGLE POINT ENERGY -95.738960040355 Magnitude (Debye) : 1.30943 N -2.245334 -0.555449 -0.196121 H -2.133586 0.066451 -0.982532 H -3.005848 -1.192792 -0.390442 C -0.934475 -1.280224 0.124238 H -0.881914 -2.272978 -0.246722 H -0.158053 -0.606586 -0.288326 H -0.850335 -1.236798 1.188116 Methylamine-30water-NPT-pos-1_00557 FINAL SINGLE POINT ENERGY -95.737634319189 Magnitude (Debye) : 1.26710 N -2.235905 -0.567712 -0.205815 H -2.150077 0.060785 -0.981146 H -3.013182 -1.200334 -0.395330 C -0.918991 -1.276335 0.121762 H -0.855737 -2.270569 -0.230470 H -0.141161 -0.594658 -0.321495 H -0.818498 -1.236285 1.171905 Methylamine-30water-NPT-pos-1_00558 FINAL SINGLE POINT ENERGY -95.737415818971 Magnitude (Debye) : 1.22952 N -2.226189 -0.580249 -0.214904 H -2.164166 0.055836 -0.983402 H -3.015245 -1.207964 -0.400775 C -0.904131 -1.269988 0.118194 H -0.830118 -2.275533 -0.219805 H -0.128907 -0.591467 -0.351594 H -0.784519 -1.237313 1.168033 Methylamine-30water-NPT-pos-1_00559 FINAL SINGLE POINT ENERGY -95.738449400101 Magnitude (Debye) : 1.20004 N -2.216347 -0.593065 -0.223284 H -2.174732 0.052094 -0.990073 H -3.009912 -1.215136 -0.405792 C -0.889776 -1.261421 0.113335 H -0.805417 -2.285875 -0.214430 H -0.122472 -0.597689 -0.377185 H -0.748906 -1.238501 1.175783 Methylamine-30water-NPT-pos-1_00560 FINAL SINGLE POINT ENERGY -95.739335765038 Magnitude (Debye) : 1.18230 N -2.206405 -0.605974 -0.230980 H -2.180995 0.048583 -1.000062 H -2.996884 -1.222512 -0.409828 C -0.875872 -1.251250 0.107399 H -0.782263 -2.296984 -0.212942 H -0.121083 -0.612055 -0.398002 H -0.712848 -1.238770 1.189684 Methylamine-30water-NPT-pos-1_00561 FINAL SINGLE POINT ENERGY -95.739055691671 Magnitude (Debye) : 1.17766 N -2.196268 -0.618651 -0.238096 H -2.182446 0.043396 -1.011094 H -2.977705 -1.231889 -0.412803 C -0.862451 -1.240290 0.100852 H -0.761389 -2.303885 -0.213654 H -0.122102 -0.631507 -0.415102 H -0.677957 -1.237223 1.202481 Methylamine-30water-NPT-pos-1_00562 FINAL SINGLE POINT ENERGY -95.738068239702 Magnitude (Debye) : 1.18402 N -2.185766 -0.630734 -0.244744 H -2.178834 0.034672 -1.020891 H -2.955179 -1.245742 -0.415022 C -0.849652 -1.229373 0.094224 H -0.743445 -2.303008 -0.215192 H -0.121407 -0.651651 -0.430800 H -0.645810 -1.233077 1.208006 Methylamine-30water-NPT-pos-1_00563 FINAL SINGLE POINT ENERGY -95.737804689157 Magnitude (Debye) : 1.19741 N -2.174739 -0.641938 -0.250987 H -2.170200 0.021408 -1.028122 H -2.932118 -1.266310 -0.416942 C -0.837658 -1.219180 0.087959 H -0.728871 -2.293002 -0.216741 H -0.114549 -0.667845 -0.447995 H -0.617606 -1.225670 1.202610 Methylamine-30water-NPT-pos-1_00564 FINAL SINGLE POINT ENERGY -95.739104894743 Magnitude (Debye) : 1.21447 N -2.163134 -0.652152 -0.256822 H -2.156919 0.003832 -1.032896 H -2.909850 -1.294444 -0.418874 C -0.826546 -1.210082 0.082274 H -0.717813 -2.274917 -0.218118 H -0.098808 -0.676887 -0.468713 H -0.593968 -1.214491 1.185544 Methylamine-30water-NPT-pos-1_00565 FINAL SINGLE POINT ENERGY -95.740915754126 Magnitude (Debye) : 1.23353 N -2.151066 -0.661473 -0.262178 H -2.139703 -0.016656 -1.036784 H -2.887458 -1.328912 -0.420833 C -0.816156 -1.202045 0.077033 H -0.710061 -2.252014 -0.219744 H -0.074938 -0.678263 -0.492707 H -0.574823 -1.199194 1.158979 Methylamine-30water-NPT-pos-1_00566 FINAL SINGLE POINT ENERGY -95.741465407436 Magnitude (Debye) : 1.25439 N -2.138772 -0.670148 -0.266934 H -2.119527 -0.037964 -1.042327 H -2.862443 -1.366745 -0.422664 C -0.806118 -1.194698 0.071755 H -0.705032 -2.229174 -0.222506 H -0.046894 -0.673817 -0.517493 H -0.559332 -1.179602 1.127840 Methylamine-30water-NPT-pos-1_00567 FINAL SINGLE POINT ENERGY -95.740547013259 Magnitude (Debye) : 1.27767 N -2.126506 -0.678427 -0.270963 H -2.097536 -0.058189 -1.051991 H -2.832213 -1.404408 -0.424287 C -0.796001 -1.187544 0.065756 H -0.701846 -2.211678 -0.227397 H -0.019830 -0.666310 -0.539773 H -0.545966 -1.155701 1.099062 Methylamine-30water-NPT-pos-1_00568 FINAL SINGLE POINT ENERGY -95.739677637643 Magnitude (Debye) : 1.30451 N -2.114453 -0.686431 -0.274215 H -2.074977 -0.076582 -1.066875 H -2.795352 -1.439008 -0.425853 C -0.785436 -1.180211 0.058382 H -0.699516 -2.203339 -0.234919 H 0.001835 -0.658166 -0.556871 H -0.532947 -1.127682 1.079564 Methylamine-30water-NPT-pos-1_00569 FINAL SINGLE POINT ENERGY -95.739945023023 Magnitude (Debye) : 1.33676 N -2.102692 -0.694098 -0.276764 H -2.053164 -0.093925 -1.086005 H -2.752200 -1.469083 -0.427765 C -0.774125 -1.172621 0.049284 H -0.697121 -2.204802 -0.244520 H 0.015416 -0.650916 -0.567448 H -0.519081 -1.096096 1.073021 Methylamine-30water-NPT-pos-1_00570 FINAL SINGLE POINT ENERGY -95.740526506144 Magnitude (Debye) : 1.37651 N -2.091195 -0.701214 -0.278795 H -2.033417 -0.111995 -1.106789 H -2.704785 -1.494886 -0.430615 C -0.761825 -1.164992 0.038609 H -0.693848 -2.213305 -0.254557 H 0.020297 -0.645027 -0.571697 H -0.504397 -1.062114 1.077672 Methylamine-30water-NPT-pos-1_00571 FINAL SINGLE POINT ENERGY -95.740030403076 Magnitude (Debye) : 1.42412 N -2.079868 -0.707522 -0.280536 H -2.016924 -0.132514 -1.126264 H -2.656251 -1.518115 -0.435053 C -0.748394 -1.157710 0.026944 H -0.688922 -2.224122 -0.262867 H 0.017991 -0.639858 -0.571330 H -0.489924 -1.027577 1.087469 Methylamine-30water-NPT-pos-1_00572 FINAL SINGLE POINT ENERGY -95.738273746924 Magnitude (Debye) : 1.47644 N -2.068620 -0.712836 -0.282191 H -2.004555 -0.156337 -1.142314 H -2.609873 -1.540982 -0.441600 C -0.733858 -1.151180 0.015090 H -0.681550 -2.232478 -0.267507 H 0.011983 -0.633691 -0.569448 H -0.476882 -0.994674 1.095346 Methylamine-30water-NPT-pos-1_00573 FINAL SINGLE POINT ENERGY -95.736315964130 Magnitude (Debye) : 1.52761 N -2.057433 -0.717145 -0.283910 H -1.996748 -0.183121 -1.154368 H -2.567999 -1.564870 -0.450390 C -0.718426 -1.145733 0.003841 H -0.670940 -2.234915 -0.267236 H 0.007020 -0.624047 -0.570020 H -0.466060 -0.965448 1.095791 Methylamine-30water-NPT-pos-1_00574 FINAL SINGLE POINT ENERGY -95.735438404111 Magnitude (Debye) : 1.57173 N -2.046388 -0.720673 -0.285781 H -1.993489 -0.211422 -1.163527 H -2.531518 -1.589316 -0.460966 C -0.702375 -1.141521 -0.006189 H -0.656354 -2.229931 -0.261702 H 0.007508 -0.608652 -0.576690 H -0.457592 -0.941418 1.085904 Methylamine-30water-NPT-pos-1_00575 FINAL SINGLE POINT ENERGY -95.735894860745 Magnitude (Debye) : 1.60506 N -2.035632 -0.723825 -0.287844 H -1.994389 -0.239108 -1.172097 H -2.500139 -1.612148 -0.472307 C -0.685882 -1.138410 -0.014729 H -0.637170 -2.218188 -0.251452 H 0.015394 -0.586900 -0.591128 H -0.450956 -0.923339 1.065573 Methylamine-30water-NPT-pos-1_00576 FINAL SINGLE POINT ENERGY -95.736651451440 Magnitude (Debye) : 1.62672 N -2.025305 -0.727051 -0.290121 H -1.998829 -0.264024 -1.182546 H -2.473142 -1.630671 -0.483090 C -0.668931 -1.135927 -0.021928 H -0.612929 -2.202441 -0.237829 H 0.029200 -0.560742 -0.612175 H -0.445026 -0.911048 1.037428 Methylamine-30water-NPT-pos-1_00577 FINAL SINGLE POINT ENERGY -95.736575756828 Magnitude (Debye) : 1.63818 N -2.015479 -0.730703 -0.292680 H -2.006098 -0.284701 -1.196158 H -2.450022 -1.642980 -0.492018 C -0.651405 -1.133373 -0.028302 H -0.583384 -2.187052 -0.222749 H 0.045192 -0.534004 -0.636614 H -0.438175 -0.903384 1.006678 Methylamine-30water-NPT-pos-1_00578 FINAL SINGLE POINT ENERGY -95.735830370726 Magnitude (Debye) : 1.64176 N -2.006149 -0.734949 -0.295661 H -2.015436 -0.300733 -1.212169 H -2.430783 -1.648743 -0.498081 C -0.633234 -1.130060 -0.034576 H -0.548533 -2.176713 -0.208281 H 0.059440 -0.510819 -0.660764 H -0.428499 -0.898335 0.980330 Methylamine-30water-NPT-pos-1_00579 FINAL SINGLE POINT ENERGY -95.735729545128 Magnitude (Debye) : 1.63932 N -1.997236 -0.739779 -0.299253 H -2.025992 -0.312583 -1.228041 H -2.415942 -1.649364 -0.500679 C -0.614455 -1.125546 -0.041452 H -0.508703 -2.174399 -0.196097 H 0.069212 -0.494352 -0.681685 H -0.414340 -0.893626 0.965044 Methylamine-30water-NPT-pos-1_00580 FINAL SINGLE POINT ENERGY -95.737036531610 Magnitude (Debye) : 1.63197 N -1.988599 -0.745061 -0.303615 H -2.036827 -0.321057 -1.240656 H -2.406324 -1.647600 -0.499619 C -0.595179 -1.119756 -0.049317 H -0.464693 -2.179648 -0.187100 H 0.073469 -0.486186 -0.697740 H -0.394992 -0.887702 0.963829 Methylamine-30water-NPT-pos-1_00581 FINAL SINGLE POINT ENERGY -95.738862785200 Magnitude (Debye) : 1.62043 N -1.980059 -0.750626 -0.308807 H -2.046965 -0.326836 -1.247592 H -2.402688 -1.646644 -0.494971 C -0.575544 -1.112941 -0.058046 H -0.417853 -2.188667 -0.181459 H 0.072912 -0.486096 -0.708820 H -0.371099 -0.880372 0.974068 Methylamine-30water-NPT-pos-1_00582 FINAL SINGLE POINT ENERGY -95.739825153748 Magnitude (Debye) : 1.60445 N -1.971437 -0.756369 -0.314768 H -2.055515 -0.330237 -1.247936 H -2.405201 -1.648874 -0.486842 C -0.555735 -1.105560 -0.067086 H -0.369957 -2.196173 -0.178947 H 0.069865 -0.492007 -0.716442 H -0.344337 -0.872509 0.989020 Methylamine-30water-NPT-pos-1_00583 FINAL SINGLE POINT ENERGY -95.739573242948 Magnitude (Debye) : 1.58225 N -1.962600 -0.762325 -0.321320 H -2.061808 -0.331164 -1.242566 H -2.412997 -1.654766 -0.475228 C -0.536021 -1.098165 -0.075706 H -0.322917 -2.197482 -0.179257 H 0.067941 -0.500228 -0.723638 H -0.316711 -0.865222 1.001208 Methylamine-30water-NPT-pos-1_00584 FINAL SINGLE POINT ENERGY -95.738999091775 Magnitude (Debye) : 1.55131 N -1.953479 -0.768670 -0.328199 H -2.065507 -0.329198 -1.233909 H -2.424099 -1.662738 -0.460092 C -0.516740 -1.091276 -0.083246 H -0.278468 -2.189791 -0.182168 H 0.071135 -0.506315 -0.734184 H -0.289993 -0.859255 1.004915 Methylamine-30water-NPT-pos-1_00585 FINAL SINGLE POINT ENERGY -95.739317207497 Magnitude (Debye) : 1.51011 N -1.944043 -0.775644 -0.335095 H -2.066619 -0.323839 -1.225151 H -2.435864 -1.670039 -0.441605 C -0.498188 -1.085213 -0.089327 H -0.237921 -2.172663 -0.187608 H 0.082168 -0.506742 -0.750890 H -0.265449 -0.854754 0.997174 Methylamine-30water-NPT-pos-1_00586 FINAL SINGLE POINT ENERGY -95.740565426454 Magnitude (Debye) : 1.45917 N -1.934265 -0.783428 -0.341731 H -2.065381 -0.314960 -1.218968 H -2.445696 -1.674070 -0.420342 C -0.480498 -1.079953 -0.094016 H -0.201979 -2.148069 -0.195683 H 0.100911 -0.500575 -0.773723 H -0.243709 -0.851218 0.977969 Methylamine-30water-NPT-pos-1_00587 FINAL SINGLE POINT ENERGY -95.741372218816 Magnitude (Debye) : 1.40083 N -1.924104 -0.792042 -0.347936 H -2.062071 -0.303303 -1.216307 H -2.451713 -1.673417 -0.397287 C -0.463646 -1.075141 -0.097847 H -0.170624 -2.120120 -0.206679 H 0.124360 -0.489614 -0.799535 H -0.224699 -0.847530 0.950240 Methylamine-30water-NPT-pos-1_00588 FINAL SINGLE POINT ENERGY -95.740628449736 Magnitude (Debye) : 1.33839 N -1.913490 -0.801300 -0.353680 H -2.056878 -0.290646 -1.216049 H -2.453158 -1.668359 -0.373672 C -0.447568 -1.070256 -0.101672 H -0.143160 -2.094292 -0.221009 H 0.148224 -0.476946 -0.823719 H -0.207629 -0.842070 0.919665 Methylamine-30water-NPT-pos-1_00589 FINAL SINGLE POINT ENERGY -95.738962670003 Magnitude (Debye) : 1.27511 N -1.902311 -0.810845 -0.359021 H -2.049926 -0.279380 -1.215815 H -2.450505 -1.660851 -0.350731 C -0.432264 -1.064853 -0.106430 H -0.118558 -2.075843 -0.239002 H 0.168626 -0.465353 -0.842182 H -0.191190 -0.833046 0.893613 Methylamine-30water-NPT-pos-1_00590 FINAL SINGLE POINT ENERGY -95.738181797898 Magnitude (Debye) : 1.21390 N -1.890414 -0.820242 -0.364029 H -2.041411 -0.271746 -1.213295 H -2.445197 -1.653975 -0.329449 C -0.417773 -1.058737 -0.112864 H -0.096080 -2.067699 -0.260552 H 0.183021 -0.456478 -0.852475 H -0.174169 -0.819213 0.878511 Methylamine-30water-NPT-pos-1_00591 FINAL SINGLE POINT ENERGY -95.738973806987 Magnitude (Debye) : 1.15789 N -1.877640 -0.829113 -0.368731 H -2.031724 -0.269133 -1.207334 H -2.438911 -1.650808 -0.310432 C -0.404093 -1.052020 -0.121237 H -0.075791 -2.069094 -0.284789 H 0.190482 -0.450562 -0.854150 H -0.156321 -0.800783 0.876417 Methylamine-30water-NPT-pos-1_00592 FINAL SINGLE POINT ENERGY -95.740018098839 Magnitude (Debye) : 1.11048 N -1.863889 -0.837262 -0.373070 H -2.021503 -0.271699 -1.198486 H -2.432573 -1.653061 -0.293991 C -0.391163 -1.045054 -0.131227 H -0.058475 -2.076138 -0.310113 H 0.191738 -0.446414 -0.848787 H -0.138733 -0.779755 0.883774 Methylamine-30water-NPT-pos-1_00593 FINAL SINGLE POINT ENERGY -95.739806327093 Magnitude (Debye) : 1.07402 N -1.849169 -0.844738 -0.376906 H -2.011620 -0.278367 -1.188984 H -2.425704 -1.660286 -0.280350 C -0.378940 -1.038307 -0.142106 H -0.045079 -2.083754 -0.334612 H 0.189065 -0.441504 -0.839786 H -0.123246 -0.759229 0.893760 Methylamine-30water-NPT-pos-1_00594 FINAL SINGLE POINT ENERGY -95.738527447278 Magnitude (Debye) : 1.04859 N -1.833597 -0.851772 -0.380051 H -2.003057 -0.287264 -1.182063 H -2.416637 -1.670301 -0.269783 C -0.367473 -1.032270 -0.153038 H -0.036154 -2.087518 -0.356587 H 0.185814 -0.432404 -0.831717 H -0.111550 -0.742300 0.899698 Methylamine-30water-NPT-pos-1_00595 FINAL SINGLE POINT ENERGY -95.737832440086 Magnitude (Debye) : 1.03217 N -1.817356 -0.858618 -0.382358 H -1.996661 -0.296643 -1.180627 H -2.403433 -1.680486 -0.262568 C -0.356862 -1.027329 -0.163341 H -0.031562 -2.084676 -0.374900 H 0.185243 -0.415938 -0.828836 H -0.104606 -0.731279 0.897113 Methylamine-30water-NPT-pos-1_00596 FINAL SINGLE POINT ENERGY -95.738751316379 Magnitude (Debye) : 1.02240 N -1.800669 -0.865388 -0.383823 H -1.992811 -0.305929 -1.185762 H -2.384801 -1.689041 -0.258851 C -0.347139 -1.023616 -0.172690 H -0.030407 -2.074525 -0.389166 H 0.188903 -0.390938 -0.833093 H -0.102453 -0.727365 0.884375 Methylamine-30water-NPT-pos-1_00597 FINAL SINGLE POINT ENERGY -95.740262045053 Magnitude (Debye) : 1.01866 N -1.783778 -0.871977 -0.384627 H -1.991221 -0.316136 -1.196119 H -2.360612 -1.695697 -0.258546 C -0.338187 -1.020917 -0.181198 H -0.031080 -2.058471 -0.399807 H 0.195801 -0.359366 -0.843123 H -0.104220 -0.730561 0.862769 Methylamine-30water-NPT-pos-1_00598 FINAL SINGLE POINT ENERGY -95.740561647828 Magnitude (Debye) : 1.02294 N -1.766938 -0.878097 -0.385076 H -1.991029 -0.329238 -1.208716 H -2.331948 -1.701810 -0.261311 C -0.329796 -1.018738 -0.189337 H -0.031412 -2.039851 -0.408012 H 0.203219 -0.325593 -0.855247 H -0.108230 -0.739726 0.836412 Methylamine-30water-NPT-pos-1_00599 FINAL SINGLE POINT ENERGY -95.739279388402 Magnitude (Debye) : 1.03815 N -1.750403 -0.883404 -0.385485 H -1.991143 -0.347056 -1.220462 H -2.300696 -1.709857 -0.266607 C -0.321763 -1.016499 -0.197742 H -0.028986 -2.023270 -0.415540 H 0.208316 -0.294538 -0.865441 H -0.112252 -0.752829 0.811742 Methylamine-30water-NPT-pos-1_00600 FINAL SINGLE POINT ENERGY -95.738003307655 Magnitude (Debye) : 1.06573 N -1.734439 -0.887638 -0.386081 H -1.990614 -0.370417 -1.229425 H -2.268737 -1.722336 -0.273825 C -0.313934 -1.013727 -0.207008 H -0.021650 -2.013118 -0.424278 H 0.209244 -0.270083 -0.870742 H -0.113997 -0.767588 0.795848 Methylamine-30water-NPT-pos-1_00601 FINAL SINGLE POINT ENERGY -95.738300941648 Magnitude (Debye) : 1.10486 N -1.719334 -0.890748 -0.386948 H -1.988897 -0.398861 -1.235473 H -2.237074 -1.740405 -0.282422 C -0.306153 -1.010208 -0.217436 H -0.008165 -2.011543 -0.435640 H 0.205556 -0.254263 -0.869812 H -0.111851 -0.782471 0.793315 Methylamine-30water-NPT-pos-1_00602 FINAL SINGLE POINT ENERGY -95.739541660804 Magnitude (Debye) : 1.15345 N -1.705386 -0.892934 -0.388021 H -1.985969 -0.430809 -1.240300 H -2.205480 -1.763091 -0.291972 C -0.298217 -1.006061 -0.228836 H 0.011388 -2.017182 -0.450128 H 0.198249 -0.246940 -0.863060 H -0.105428 -0.797372 0.803412 Methylamine-30water-NPT-pos-1_00603 FINAL SINGLE POINT ENERGY -95.739780085408 Magnitude (Debye) : 1.20846 N -1.692862 -0.894585 -0.389136 H -1.982234 -0.464099 -1.246815 H -2.172943 -1.787661 -0.302091 C -0.289910 -1.001722 -0.240561 H 0.035736 -2.025800 -0.467396 H 0.189681 -0.245696 -0.852583 H -0.095446 -0.813271 0.820433 Methylamine-30water-NPT-pos-1_00604 FINAL SINGLE POINT ENERGY -95.738429435529 Magnitude (Debye) : 1.26568 N -1.681953 -0.896134 -0.390132 H -1.978164 -0.496771 -1.257858 H -2.138508 -1.810830 -0.312300 C -0.281083 -0.997837 -0.251755 H 0.062956 -2.032262 -0.486697 H 0.183266 -0.246086 -0.841831 H -0.083111 -0.831282 0.836825 Methylamine-30water-NPT-pos-1_00605 FINAL SINGLE POINT ENERGY -95.736929049943 Magnitude (Debye) : 1.32070 N -1.672758 -0.897907 -0.390965 H -1.973809 -0.527783 -1.274653 H -2.101950 -1.829997 -0.321982 C -0.271683 -0.995077 -0.261633 H 0.091070 -2.032345 -0.507338 H 0.182640 -0.242787 -0.834603 H -0.069566 -0.852005 0.846147 Methylamine-30water-NPT-pos-1_00606 FINAL SINGLE POINT ENERGY -95.736952701897 Magnitude (Debye) : 1.37141 N -1.665289 -0.900054 -0.391770 H -1.968526 -0.557190 -1.295980 H -2.063990 -1.844047 -0.330426 C -0.261680 -0.993879 -0.269719 H 0.118443 -2.023693 -0.528956 H 0.190179 -0.231938 -0.833255 H -0.055628 -0.875364 0.844483 Methylamine-30water-NPT-pos-1_00607 FINAL SINGLE POINT ENERGY -95.738458437415 Magnitude (Debye) : 1.41914 N -1.659468 -0.902554 -0.392809 H -1.961216 -0.585663 -1.318736 H -2.026149 -1.853597 -0.336896 C -0.250982 -0.994235 -0.275979 H 0.144008 -2.006094 -0.551653 H 0.205683 -0.213402 -0.837166 H -0.041683 -0.900724 0.830836 Methylamine-30water-NPT-pos-1_00608 FINAL SINGLE POINT ENERGY -95.739950100178 Magnitude (Debye) : 1.46705 N -1.655121 -0.905280 -0.394368 H -1.950864 -0.613815 -1.339376 H -1.990415 -1.860702 -0.340687 C -0.239454 -0.995687 -0.280799 H 0.167378 -1.981420 -0.576064 H 0.226517 -0.190751 -0.843016 H -0.027640 -0.927079 0.807202 Methylamine-30water-NPT-pos-1_00609 FINAL SINGLE POINT ENERGY -95.740293234675 Magnitude (Debye) : 1.51648 N -1.651988 -0.908089 -0.396651 H -1.937007 -0.641794 -1.355249 H -1.958770 -1.868001 -0.341194 C -0.227033 -0.997524 -0.284823 H 0.188856 -1.953294 -0.603347 H 0.249037 -0.169003 -0.846601 H -0.012889 -0.953292 0.778493 Methylamine-30water-NPT-pos-1_00610 FINAL SINGLE POINT ENERGY -95.739774664195 Magnitude (Debye) : 1.56447 N -1.649746 -0.910908 -0.399726 H -1.919933 -0.669215 -1.365388 H -1.932710 -1.877454 -0.337969 C -0.213825 -0.999026 -0.288788 H 0.209237 -1.926277 -0.635003 H 0.269989 -0.152324 -0.844492 H 0.003614 -0.978400 0.751880 Methylamine-30water-NPT-pos-1_00611 FINAL SINGLE POINT ENERGY -95.739707304754 Magnitude (Debye) : 1.60479 N -1.648042 -0.913803 -0.403503 H -1.900646 -0.695301 -1.370765 H -1.912959 -1.889275 -0.330804 C -0.200076 -0.999655 -0.293338 H 0.229290 -1.904420 -0.672364 H 0.287215 -0.142867 -0.834800 H 0.022996 -1.001952 0.734722 Methylamine-30water-NPT-pos-1_00612 FINAL SINGLE POINT ENERGY -95.740846704172 Magnitude (Debye) : 1.63145 N -1.646511 -0.916973 -0.407757 H -1.880637 -0.719146 -1.374030 H -1.899505 -1.901771 -0.319791 C -0.186062 -0.999212 -0.298805 H 0.249049 -1.889634 -0.715789 H 0.299857 -0.140454 -0.817324 H 0.045758 -1.024167 0.731082 Methylamine-30water-NPT-pos-1_00613 FINAL SINGLE POINT ENERGY -95.742226045443 Magnitude (Debye) : 1.64169 N -1.644795 -0.920665 -0.412192 H -1.861507 -0.740008 -1.378601 H -1.891879 -1.912197 -0.305325 C -0.171999 -0.997919 -0.305057 H 0.267431 -1.880942 -0.764048 H 0.308388 -0.142606 -0.793437 H 0.071178 -1.045740 0.739228 Methylamine-30water-NPT-pos-1_00614 FINAL SINGLE POINT ENERGY -95.742441518383 Magnitude (Debye) : 1.63675 N -1.642567 -0.925068 -0.416557 H -1.844534 -0.757608 -1.387161 H -1.889444 -1.917996 -0.288036 C -0.158049 -0.996358 -0.311605 H 0.282587 -1.875252 -0.814467 H 0.314488 -0.144844 -0.765781 H 0.097465 -1.067431 0.752749 Methylamine-30water-NPT-pos-1_00615 FINAL SINGLE POINT ENERGY -95.741539346702 Magnitude (Debye) : 1.62104 N -1.639562 -0.930229 -0.420750 H -1.830375 -0.772275 -1.400202 H -1.891575 -1.917758 -0.268656 C -0.144392 -0.995288 -0.317872 H 0.292700 -1.868887 -0.863753 H 0.320559 -0.141647 -0.737566 H 0.122500 -1.089818 0.764048 Methylamine-30water-NPT-pos-1_00616 FINAL SINGLE POINT ENERGY -95.740831191782 Magnitude (Debye) : 1.60019 N -1.635575 -0.936026 -0.424846 H -1.819073 -0.784844 -1.415684 H -1.897761 -1.911653 -0.247866 C -0.131227 -0.995361 -0.323438 H 0.296654 -1.858809 -0.908918 H 0.328602 -0.128496 -0.711384 H 0.144522 -1.113276 0.767130 Methylamine-30water-NPT-pos-1_00617 FINAL SINGLE POINT ENERGY -95.741158054236 Magnitude (Debye) : 1.57906 N -1.630458 -0.942197 -0.429020 H -1.810334 -0.796354 -1.430097 H -1.907629 -1.901328 -0.226179 C -0.118695 -0.996854 -0.328177 H 0.294344 -1.843232 -0.947923 H 0.338894 -0.104391 -0.688091 H 0.162481 -1.138038 0.758764 Methylamine-30water-NPT-pos-1_00618 FINAL SINGLE POINT ENERGY -95.742027568403 Magnitude (Debye) : 1.56031 N -1.624112 -0.948413 -0.433432 H -1.803839 -0.807722 -1.440073 H -1.920884 -1.889267 -0.203890 C -0.106862 -0.999564 -0.332243 H 0.286716 -1.821838 -0.980046 H 0.349635 -0.072731 -0.666755 H 0.176155 -1.164293 0.738702 Methylamine-30water-NPT-pos-1_00619 FINAL SINGLE POINT ENERGY -95.742404576741 Magnitude (Debye) : 1.54358 N -1.616487 -0.954376 -0.438138 H -1.799431 -0.819541 -1.443663 H -1.937118 -1.877725 -0.181193 C -0.095791 -1.002929 -0.335969 H 0.275653 -1.795816 -1.006082 H 0.357972 -0.039591 -0.645695 H 0.186178 -1.192333 0.709619 Methylamine-30water-NPT-pos-1_00620 FINAL SINGLE POINT ENERGY -95.741699032440 Magnitude (Debye) : 1.52538 N -1.607602 -0.959914 -0.443036 H -1.797182 -0.832025 -1.440979 H -1.955518 -1.867676 -0.158432 C -0.085638 -1.006243 -0.339754 H 0.263733 -1.767697 -1.028358 H 0.361362 -0.011108 -0.623530 H 0.193981 -1.222727 0.676806 Methylamine-30water-NPT-pos-1_00621 FINAL SINGLE POINT ENERGY -95.740350954947 Magnitude (Debye) : 1.50043 N -1.597550 -0.965008 -0.447861 H -1.797374 -0.845058 -1.434221 H -1.974677 -1.858445 -0.136282 C -0.076662 -1.008842 -0.343980 H 0.253809 -1.740779 -1.050342 H 0.358333 0.008264 -0.599599 H 0.201512 -1.256415 0.647081 Methylamine-30water-NPT-pos-1_00622 FINAL SINGLE POINT ENERGY -95.739680695650 Magnitude (Debye) : 1.46421 N -1.586487 -0.969751 -0.452241 H -1.800398 -0.858313 -1.427024 H -1.992708 -1.848289 -0.115668 C -0.069147 -1.010277 -0.348897 H 0.248388 -1.717981 -1.075549 H 0.348683 0.016453 -0.573942 H 0.210552 -1.294407 0.626309 Methylamine-30water-NPT-pos-1_00623 FINAL SINGLE POINT ENERGY -95.740376050577 Magnitude (Debye) : 1.41563 N -1.574607 -0.974258 -0.455834 H -1.806513 -0.871435 -1.423004 H -2.007650 -1.835463 -0.097444 C -0.063273 -1.010512 -0.354506 H 0.248973 -1.700475 -1.105933 H 0.333442 0.013990 -0.547140 H 0.221828 -1.336982 0.616303 Methylamine-30water-NPT-pos-1_00624 FINAL SINGLE POINT ENERGY -95.741322486531 Magnitude (Debye) : 1.35810 N -1.562133 -0.978594 -0.458471 H -1.815485 -0.884216 -1.423938 H -2.017953 -1.819133 -0.082021 C -0.059057 -1.010039 -0.360572 H 0.255743 -1.687040 -1.140785 H 0.314780 0.004079 -0.520138 H 0.234615 -1.382944 0.613743 Methylamine-30water-NPT-pos-1_00625 FINAL SINGLE POINT ENERGY -95.740996434277 Magnitude (Debye) : 1.29871 N -1.549309 -0.982729 -0.460244 H -1.826301 -0.896639 -1.428749 H -2.022860 -1.799842 -0.069140 C -0.056391 -1.009776 -0.366779 H 0.267772 -1.674720 -1.177097 H 0.295759 -0.007702 -0.494020 H 0.247259 -1.429756 0.612309 Methylamine-30water-NPT-pos-1_00626 FINAL SINGLE POINT ENERGY -95.739558322635 Magnitude (Debye) : 1.24581 N -1.536389 -0.986546 -0.461450 H -1.837289 -0.908755 -1.434198 H -2.022573 -1.779490 -0.057824 C -0.055104 -1.010771 -0.372894 H 0.283556 -1.660192 -1.211013 H 0.279725 -0.014729 -0.469654 H 0.258029 -1.474425 0.605826 Methylamine-30water-NPT-pos-1_00627 FINAL SINGLE POINT ENERGY -95.738636700450 Magnitude (Debye) : 1.20668 N -1.523617 -0.989879 -0.462446 H -1.846596 -0.920522 -1.436640 H -2.018108 -1.760853 -0.046581 C -0.054958 -1.013803 -0.378836 H 0.301494 -1.640869 -1.239254 H 0.269241 -0.012172 -0.447326 H 0.265692 -1.514349 0.590169 Methylamine-30water-NPT-pos-1_00628 FINAL SINGLE POINT ENERGY -95.739167713098 Magnitude (Debye) : 1.18635 N -1.511221 -0.992571 -0.463504 H -1.852754 -0.931739 -1.433617 H -2.010790 -1.746663 -0.033857 C -0.055608 -1.019055 -0.384654 H 0.320190 -1.615397 -1.259959 H 0.265148 0.000107 -0.426668 H 0.269749 -1.547848 0.563857 Methylamine-30water-NPT-pos-1_00629 FINAL SINGLE POINT ENERGY -95.740390213641 Magnitude (Debye) : 1.18651 N -1.499432 -0.994556 -0.464715 H -1.855097 -0.942092 -1.424715 H -2.001520 -1.738498 -0.018676 C -0.056632 -1.026081 -0.390473 H 0.338643 -1.583765 -1.273051 H 0.266584 0.017398 -0.407027 H 0.270499 -1.574487 0.528046 Methylamine-30water-NPT-pos-1_00630 FINAL SINGLE POINT ENERGY -95.740858727971 Magnitude (Debye) : 1.20354 N -1.488501 -0.995896 -0.465945 H -1.853955 -0.951256 -1.411766 H -1.990262 -1.736122 -0.001132 C -0.057630 -1.034039 -0.396444 H 0.356379 -1.547198 -1.280317 H 0.271866 0.032912 -0.387856 H 0.269070 -1.595314 0.486369 Methylamine-30water-NPT-pos-1_00631 FINAL SINGLE POINT ENERGY -95.739873680152 Magnitude (Debye) : 1.22820 N -1.478677 -0.996765 -0.466885 H -1.850587 -0.959017 -1.398410 H -1.976163 -1.737732 0.017618 C -0.058310 -1.041960 -0.402724 H 0.373503 -1.507851 -1.285175 H 0.279362 0.040739 -0.368829 H 0.267372 -1.612951 0.444492 Methylamine-30water-NPT-pos-1_00632 FINAL SINGLE POINT ENERGY -95.738313560949 Magnitude (Debye) : 1.24875 N -1.470167 -0.997385 -0.467176 H -1.846757 -0.965383 -1.388896 H -1.958221 -1.740928 0.035871 C -0.058504 -1.048965 -0.409454 H 0.390533 -1.468269 -1.291929 H 0.287910 0.037348 -0.349739 H 0.267735 -1.631114 0.408861 Methylamine-30water-NPT-pos-1_00633 FINAL SINGLE POINT ENERGY -95.737831054152 Magnitude (Debye) : 1.25605 N -1.463127 -0.997947 -0.466581 H -1.843949 -0.970616 -1.386183 H -1.935980 -1.743734 0.052035 C -0.058087 -1.054471 -0.416685 H 0.407886 -1.430665 -1.304355 H 0.296934 0.021945 -0.330353 H 0.272053 -1.653180 0.384291 Methylamine-30water-NPT-pos-1_00634 FINAL SINGLE POINT ENERGY -95.738712236888 Magnitude (Debye) : 1.24769 N -1.457664 -0.998553 -0.465111 H -1.842619 -0.975191 -1.390302 H -1.909941 -1.745281 0.065127 C -0.056857 -1.058378 -0.424323 H 0.425169 -1.396351 -1.324117 H 0.306467 -0.003631 -0.310306 H 0.280756 -1.680289 0.371457 Methylamine-30water-NPT-pos-1_00635 FINAL SINGLE POINT ENERGY -95.739405874390 Magnitude (Debye) : 1.22911 N -1.453830 -0.999195 -0.463030 H -1.842095 -0.979696 -1.398315 H -1.881605 -1.746049 0.075001 C -0.054500 -1.061103 -0.432161 H 0.440838 -1.365683 -1.350064 H 0.317171 -0.035222 -0.289038 H 0.292550 -1.710699 0.366580 Methylamine-30water-NPT-pos-1_00636 FINAL SINGLE POINT ENERGY -95.738825057553 Magnitude (Debye) : 1.21149 N -1.451589 -0.999762 -0.460723 H -1.841196 -0.984713 -1.405917 H -1.853179 -1.747661 0.082274 C -0.050693 -1.063386 -0.440014 H 0.452569 -1.338448 -1.378967 H 0.330255 -0.067053 -0.265792 H 0.305214 -1.741038 0.363655 Methylamine-30water-NPT-pos-1_00637 FINAL SINGLE POINT ENERGY -95.737754787493 Magnitude (Debye) : 1.20700 N -1.450795 -1.000089 -0.458525 H -1.839004 -0.990711 -1.409371 H -1.826999 -1.752163 0.087928 C -0.045228 -1.065981 -0.447789 H 0.458092 -1.314288 -1.406993 H 0.347059 -0.093260 -0.239775 H 0.316621 -1.768078 0.357027 Methylamine-30water-NPT-pos-1_00638 FINAL SINGLE POINT ENERGY -95.737674846508 Magnitude (Debye) : 1.22427 N -1.451202 -1.000035 -0.456592 H -1.835330 -0.997991 -1.406798 H -1.804854 -1.760975 0.092630 C -0.038053 -1.069370 -0.455457 H 0.455921 -1.292895 -1.430992 H 0.368221 -0.110176 -0.210613 H 0.325341 -1.789784 0.342788 Methylamine-30water-NPT-pos-1_00639 FINAL SINGLE POINT ENERGY -95.738830986269 Magnitude (Debye) : 1.26586 N -1.452507 -0.999561 -0.454837 H -1.830840 -1.006687 -1.398692 H -1.787540 -1.774000 0.096169 C -0.029241 -1.073592 -0.462977 H 0.445737 -1.274051 -1.449226 H 0.392886 -0.118048 -0.178956 H 0.330831 -1.805662 0.319166 Methylamine-30water-NPT-pos-1_00640 FINAL SINGLE POINT ENERGY -95.740111064605 Magnitude (Debye) : 1.32744 N -1.454379 -0.998748 -0.452953 H -1.826906 -1.016804 -1.387754 H -1.774900 -1.789545 0.097458 C -0.018982 -1.078275 -0.470244 H 0.428448 -1.257599 -1.461716 H 0.418733 -0.120599 -0.146691 H 0.333459 -1.816821 0.286520 Methylamine-30water-NPT-pos-1_00641 FINAL SINGLE POINT ENERGY -95.740462036445 Magnitude (Debye) : 1.39872 N -1.456484 -0.997759 -0.450536 H -1.825167 -1.028268 -1.377943 H -1.766243 -1.805111 0.095125 C -0.007609 -1.082813 -0.477114 H 0.406027 -1.243418 -1.470310 H 0.442872 -0.122874 -0.116470 H 0.334463 -1.825989 0.247202 Methylamine-30water-NPT-pos-1_00642 FINAL SINGLE POINT ENERGY -95.739942707777 Magnitude (Debye) : 1.46700 N -1.458533 -0.996766 -0.447263 H -1.826803 -1.040911 -1.372681 H -1.760788 -1.818465 0.088265 C 0.004388 -1.086553 -0.483463 H 0.381091 -1.231350 -1.478328 H 0.462816 -0.129192 -0.090923 H 0.335777 -1.837311 0.205144 Methylamine-30water-NPT-pos-1_00643 FINAL SINGLE POINT ENERGY -95.739540084756 Magnitude (Debye) : 1.52216 N -1.460322 -0.995897 -0.443056 H -1.831822 -1.054376 -1.372965 H -1.757941 -1.828410 0.076924 C 0.016434 -1.088958 -0.489229 H 0.356264 -1.221095 -1.489540 H 0.477071 -0.142105 -0.071993 H 0.339522 -1.855447 0.164737 Methylamine-30water-NPT-pos-1_00644 FINAL SINGLE POINT ENERGY -95.739986168441 Magnitude (Debye) : 1.55994 N -1.461744 -0.995207 -0.438126 H -1.838905 -1.067994 -1.376816 H -1.757392 -1.835094 0.062198 C 0.027995 -1.089797 -0.494417 H 0.333484 -1.212112 -1.506499 H 0.485367 -0.162065 -0.060534 H 0.347124 -1.883609 0.128911 Methylamine-30water-NPT-pos-1_00645 FINAL SINGLE POINT ENERGY -95.740641474769 Magnitude (Debye) : 1.58213 N -1.462749 -0.994688 -0.432855 H -1.845978 -1.080777 -1.380543 H -1.759069 -1.839827 0.045996 C 0.038676 -1.089332 -0.499105 H 0.313635 -1.203613 -1.529095 H 0.488744 -0.187354 -0.056057 H 0.358522 -1.921451 0.097583 Methylamine-30water-NPT-pos-1_00646 FINAL SINGLE POINT ENERGY -95.740128732259 Magnitude (Debye) : 1.59447 N -1.463298 -0.994285 -0.427630 H -1.851054 -1.091561 -1.380652 H -1.762962 -1.844461 0.030555 C 0.048207 -1.088319 -0.503482 H 0.296731 -1.194687 -1.554439 H 0.489528 -0.214151 -0.056646 H 0.372217 -1.964755 0.068036 Methylamine-30water-NPT-pos-1_00647 FINAL SINGLE POINT ENERGY -95.738237282938 Magnitude (Debye) : 1.60371 N -1.463334 -0.993952 -0.422701 H -1.852840 -1.099217 -1.375216 H -1.768857 -1.850470 0.017837 C 0.056350 -1.087795 -0.507879 H 0.282430 -1.184480 -1.578228 H 0.490997 -0.237111 -0.059194 H 0.386103 -2.007325 0.036847 Methylamine-30water-NPT-pos-1_00648 FINAL SINGLE POINT ENERGY -95.736405504263 Magnitude (Debye) : 1.61507 N -1.462783 -0.993699 -0.418119 H -1.851009 -1.102853 -1.364441 H -1.776113 -1.858138 0.009045 C 0.062876 -1.088725 -0.512678 H 0.270445 -1.172332 -1.596506 H 0.496413 -0.251126 -0.060379 H 0.398302 -2.043300 0.001543 Methylamine-30water-NPT-pos-1_00649 FINAL SINGLE POINT ENERGY -95.736008703425 Magnitude (Debye) : 1.63100 N -1.461564 -0.993619 -0.413734 H -1.846233 -1.101955 -1.350614 H -1.783634 -1.866354 0.004492 C 0.067640 -1.091659 -0.518139 H 0.260707 -1.157827 -1.606919 H 0.507477 -0.254101 -0.058278 H 0.407584 -2.068580 -0.038770 Methylamine-30water-NPT-pos-1_00650 FINAL SINGLE POINT ENERGY -95.736808996677 Magnitude (Debye) : 1.65116 N -1.459595 -0.993855 -0.409265 H -1.839958 -1.096419 -1.337482 H -1.790087 -1.873178 0.003827 C 0.070658 -1.096551 -0.524262 H 0.253366 -1.140767 -1.609282 H 0.523343 -0.248596 -0.053464 H 0.413509 -2.081437 -0.083445 Methylamine-30water-NPT-pos-1_00651 FINAL SINGLE POINT ENERGY -95.737693199165 Magnitude (Debye) : 1.67203 N -1.456804 -0.994543 -0.404416 H -1.833869 -1.086427 -1.328898 H -1.794255 -1.876747 0.006394 C 0.072061 -1.102849 -0.530815 H 0.248703 -1.121089 -1.605618 H 0.541206 -0.240451 -0.048366 H 0.416462 -2.082800 -0.130523 Methylamine-30water-NPT-pos-1_00652 FINAL SINGLE POINT ENERGY -95.737987318062 Magnitude (Debye) : 1.68716 N -1.453154 -0.995768 -0.399025 H -1.829150 -1.072249 -1.326972 H -1.795350 -1.876039 0.011537 C 0.071976 -1.109733 -0.537481 H 0.247016 -1.098773 -1.599711 H 0.557811 -0.235852 -0.045665 H 0.417680 -2.076377 -0.177050 Methylamine-30water-NPT-pos-1_00653 FINAL SINGLE POINT ENERGY -95.737797533988 Magnitude (Debye) : 1.68895 N -1.448668 -0.997534 -0.393167 H -1.825970 -1.054167 -1.330775 H -1.793221 -1.871245 0.018793 C 0.070459 -1.116322 -0.544007 H 0.248471 -1.073789 -1.596011 H 0.570629 -0.239257 -0.047076 H 0.419163 -2.068320 -0.219581 Methylamine-30water-NPT-pos-1_00654 FINAL SINGLE POINT ENERGY -95.737913278471 Magnitude (Debye) : 1.67140 N -1.443415 -0.999749 -0.387136 H -1.823607 -1.032595 -1.336675 H -1.788380 -1.863745 0.027973 C 0.067505 -1.121858 -0.550298 H 0.252898 -1.046191 -1.597944 H 0.578358 -0.252645 -0.052881 H 0.423165 -2.065656 -0.255072 Methylamine-30water-NPT-pos-1_00655 FINAL SINGLE POINT ENERGY -95.738954574729 Magnitude (Debye) : 1.63230 N -1.437468 -1.002228 -0.381308 H -1.821077 -1.008248 -1.340051 H -1.781844 -1.855701 0.039114 C 0.063151 -1.125938 -0.556456 H 0.259612 -1.016402 -1.606338 H 0.581061 -0.275507 -0.061893 H 0.431094 -2.073180 -0.282017 Methylamine-30water-NPT-pos-1_00656 FINAL SINGLE POINT ENERGY -95.740243636282 Magnitude (Debye) : 1.57406 N -1.430886 -1.004742 -0.375997 H -1.817764 -0.982150 -1.337113 H -1.774793 -1.849301 0.052239 C 0.057569 -1.128708 -0.562741 H 0.267399 -0.985483 -1.619116 H 0.580160 -0.305074 -0.071588 H 0.442419 -2.090695 -0.301088 Methylamine-30water-NPT-pos-1_00657 FINAL SINGLE POINT ENERGY -95.740559965702 Magnitude (Debye) : 1.50376 N -1.423716 -1.007103 -0.371345 H -1.813799 -0.955475 -1.326051 H -1.768141 -1.845859 0.066999 C 0.051053 -1.130797 -0.569494 H 0.274734 -0.955090 -1.632496 H 0.578255 -0.336832 -0.078437 H 0.454696 -2.113406 -0.314594 Methylamine-30water-NPT-pos-1_00658 FINAL SINGLE POINT ENERGY -95.739876894097 Magnitude (Debye) : 1.43215 N -1.416019 -1.009231 -0.367270 H -1.810190 -0.929284 -1.307481 H -1.762229 -1.845260 0.082421 C 0.043950 -1.132998 -0.577043 H 0.280134 -0.927098 -1.642706 H 0.578478 -0.365734 -0.078663 H 0.464725 -2.134967 -0.325324 Methylamine-30water-NPT-pos-1_00659 FINAL SINGLE POINT ENERGY -95.739244406753 Magnitude (Debye) : 1.37110 N -1.407879 -1.011163 -0.363484 H -1.808752 -0.904256 -1.284277 H -1.756811 -1.846142 0.097003 C 0.036640 -1.135918 -0.585567 H 0.282474 -0.903120 -1.647207 H 0.583144 -0.388248 -0.069590 H 0.469726 -2.150219 -0.335688 Methylamine-30water-NPT-pos-1_00660 FINAL SINGLE POINT ENERGY -95.739325538059 Magnitude (Debye) : 1.33003 N -1.399395 -1.013005 -0.359587 H -1.811724 -0.880535 -1.260625 H -1.751343 -1.846684 0.109158 C 0.029580 -1.139748 -0.594976 H 0.281190 -0.884131 -1.645235 H 0.592343 -0.404138 -0.051014 H 0.467956 -2.156376 -0.347376 Methylamine-30water-NPT-pos-1_00661 FINAL SINGLE POINT ENERGY -95.739816718741 Magnitude (Debye) : 1.31240 N -1.390709 -1.014856 -0.355228 H -1.820971 -0.857880 -1.240195 H -1.745365 -1.845542 0.117743 C 0.023279 -1.144286 -0.604890 H 0.276380 -0.870258 -1.637924 H 0.603789 -0.416267 -0.025454 H 0.458906 -2.153255 -0.361310 Methylamine-30water-NPT-pos-1_00662 FINAL SINGLE POINT ENERGY -95.739908240092 Magnitude (Debye) : 1.31362 N -1.382044 -1.016734 -0.350279 H -1.836964 -0.836103 -1.224136 H -1.738799 -1.842481 0.122405 C 0.018186 -1.149097 -0.614741 H 0.268799 -0.860742 -1.628164 H 0.614120 -0.428650 0.002983 H 0.443344 -2.143230 -0.377680 Methylamine-30water-NPT-pos-1_00663 FINAL SINGLE POINT ENERGY -95.738989150993 Magnitude (Debye) : 1.32236 N -1.373727 -1.018532 -0.344888 H -1.858260 -0.815495 -1.210469 H -1.732036 -1.838532 0.123672 C 0.014561 -1.153674 -0.623932 H 0.259717 -0.854074 -1.620049 H 0.620393 -0.444613 0.030059 H 0.423250 -2.131074 -0.396017 Methylamine-30water-NPT-pos-1_00664 FINAL SINGLE POINT ENERGY -95.737485689417 Magnitude (Debye) : 1.32549 N -1.366141 -1.020041 -0.339364 H -1.881974 -0.796825 -1.195479 H -1.725813 -1.835639 0.122728 C 0.012457 -1.157510 -0.631980 H 0.250564 -0.848418 -1.617692 H 0.620905 -0.465993 0.052363 H 0.401489 -2.123308 -0.415413 Methylamine-30water-NPT-pos-1_00665 FINAL SINGLE POINT ENERGY -95.736823434239 Magnitude (Debye) : 1.31407 N -1.359652 -1.021026 -0.333995 H -1.904883 -0.780969 -1.175826 H -1.720870 -1.835852 0.120916 C 0.011798 -1.160196 -0.638638 H 0.242447 -0.842295 -1.623520 H 0.615410 -0.493103 0.067761 H 0.380937 -2.126359 -0.435017 Methylamine-30water-NPT-pos-1_00666 FINAL SINGLE POINT ENERGY -95.737786213464 Magnitude (Debye) : 1.28701 N -1.354553 -1.021337 -0.328910 H -1.924453 -0.768489 -1.149980 H -1.717496 -1.840332 0.119130 C 0.012500 -1.161598 -0.643948 H 0.235796 -0.835206 -1.636977 H 0.605105 -0.524910 0.075601 H 0.363239 -2.143557 -0.454731 Methylamine-30water-NPT-pos-1_00667 FINAL SINGLE POINT ENERGY -95.739217681082 Magnitude (Debye) : 1.25099 N -1.351028 -1.020979 -0.324019 H -1.939518 -0.759316 -1.118758 H -1.715244 -1.848727 0.117448 C 0.014502 -1.162019 -0.648215 H 0.230411 -0.827717 -1.654702 H 0.592565 -0.559209 0.076884 H 0.348127 -2.173008 -0.475484 Methylamine-30water-NPT-pos-1_00668 FINAL SINGLE POINT ENERGY -95.739326760036 Magnitude (Debye) : 1.21713 N -1.349119 -1.020121 -0.319044 H -1.950578 -0.752605 -1.085192 H -1.713033 -1.859359 0.115270 C 0.017693 -1.162140 -0.651934 H 0.225809 -0.820968 -1.672038 H 0.581573 -0.592851 0.074318 H 0.334054 -2.208526 -0.498704 Methylamine-30water-NPT-pos-1_00669 FINAL SINGLE POINT ENERGY -95.738001829365 Magnitude (Debye) : 1.19636 N -1.348702 -1.019029 -0.313596 H -1.959592 -0.746829 -1.053792 H -1.709605 -1.870076 0.111810 C 0.021814 -1.162784 -0.655679 H 0.221583 -0.816006 -1.684761 H 0.576537 -0.622323 0.071855 H 0.319399 -2.242646 -0.525505 Methylamine-30water-NPT-pos-1_00670 FINAL SINGLE POINT ENERGY -95.736929283748 Magnitude (Debye) : 1.19571 N -1.349529 -1.017966 -0.307322 H -1.969031 -0.740242 -1.029072 H -1.704037 -1.879208 0.106590 C 0.026496 -1.164644 -0.659930 H 0.217595 -0.813309 -1.690233 H 0.581167 -0.644938 0.073193 H 0.303216 -2.269117 -0.556245 Methylamine-30water-NPT-pos-1_00671 FINAL SINGLE POINT ENERGY -95.737434964995 Magnitude (Debye) : 1.21734 N -1.351335 -1.017086 -0.300050 H -1.980254 -0.731701 -1.013605 H -1.696095 -1.886192 0.099676 C 0.031402 -1.168102 -0.664865 H 0.214024 -0.812560 -1.687922 H 0.596792 -0.660234 0.079623 H 0.285391 -2.284040 -0.590514 Methylamine-30water-NPT-pos-1_00672 FINAL SINGLE POINT ENERGY -95.738803877005 Magnitude (Debye) : 1.25888 N -1.353931 -1.016376 -0.291871 H -1.992271 -0.721322 -1.006826 H -1.686311 -1.891704 0.091652 C 0.036324 -1.173170 -0.670254 H 0.211326 -0.812601 -1.679460 H 0.621611 -0.670342 0.089006 H 0.266524 -2.286201 -0.627306 Methylamine-30water-NPT-pos-1_00673 FINAL SINGLE POINT ENERGY -95.739499135575 Magnitude (Debye) : 1.31376 N -1.357202 -1.015679 -0.283079 H -2.002122 -0.710396 -1.005639 H -1.675814 -1.897321 0.083400 C 0.041149 -1.179553 -0.675569 H 0.210113 -0.811537 -1.668268 H 0.651651 -0.678857 0.097018 H 0.247756 -2.277221 -0.665255 Methylamine-30water-NPT-pos-1_00674 FINAL SINGLE POINT ENERGY -95.739028269238 Magnitude (Debye) : 1.37241 N -1.361023 -1.014793 -0.274019 H -2.006477 -0.700668 -1.006216 H -1.665934 -1.904739 0.075729 C 0.045775 -1.186738 -0.680216 H 0.210952 -0.807097 -1.658535 H 0.682476 -0.689301 0.099357 H 0.230590 -2.261629 -0.702914 Methylamine-30water-NPT-pos-1_00675 FINAL SINGLE POINT ENERGY -95.738182612755 Magnitude (Debye) : 1.42539 N -1.365202 -1.013587 -0.264947 H -2.003100 -0.693581 -1.005614 H -1.657741 -1.914813 0.069009 C 0.050061 -1.194043 -0.683758 H 0.214073 -0.797317 -1.653539 H 0.710432 -0.704180 0.093229 H 0.216628 -2.246405 -0.739108 Methylamine-30water-NPT-pos-1_00676 FINAL SINGLE POINT ENERGY -95.738057255361 Magnitude (Debye) : 1.46676 N -1.369466 -1.012081 -0.255960 H -1.991598 -0.689803 -1.002644 H -1.651758 -1.926937 0.063000 C 0.053850 -1.200731 -0.686063 H 0.219137 -0.781382 -1.654025 H 0.733253 -0.724691 0.077897 H 0.207168 -2.239169 -0.773245 Methylamine-30water-NPT-pos-1_00677 FINAL SINGLE POINT ENERGY -95.738847813205 Magnitude (Debye) : 1.49552 N -1.373473 -1.010451 -0.246992 H -1.973514 -0.689044 -0.998107 H -1.647983 -1.939233 0.057019 C 0.056995 -1.206268 -0.687352 H 0.225215 -0.760080 -1.657845 H 0.750324 -0.750715 0.054761 H 0.202691 -2.244757 -0.805275 Methylamine-30water-NPT-pos-1_00678 FINAL SINGLE POINT ENERGY -95.739424474530 Magnitude (Debye) : 1.51456 N -1.376838 -1.008971 -0.237861 H -1.951883 -0.690157 -0.994474 H -1.646118 -1.949408 0.050324 C 0.059356 -1.210594 -0.688137 H 0.231027 -0.735519 -1.661181 H 0.762831 -0.780920 0.027239 H 0.202594 -2.262316 -0.835197 Methylamine-30water-NPT-pos-1_00679 FINAL SINGLE POINT ENERGY -95.738777519198 Magnitude (Debye) : 1.52887 N -1.379187 -1.007906 -0.228374 H -1.930197 -0.691612 -0.994833 H -1.645870 -1.955762 0.042474 C 0.060762 -1.214119 -0.689083 H 0.235291 -0.710338 -1.660300 H 0.773668 -0.813025 0.000368 H 0.205424 -2.285955 -0.862630 Methylamine-30water-NPT-pos-1_00680 FINAL SINGLE POINT ENERGY -95.737490714952 Magnitude (Debye) : 1.54452 N -1.380248 -1.007411 -0.218458 H -1.910987 -0.692285 -1.001118 H -1.647157 -1.957850 0.033509 C 0.061010 -1.217457 -0.690822 H 0.236987 -0.686895 -1.652813 H 0.786630 -0.844472 -0.020312 H 0.209429 -2.308168 -0.886915 Methylamine-30water-NPT-pos-1_00681 FINAL SINGLE POINT ENERGY -95.736836426644 Magnitude (Debye) : 1.56752 N -1.379916 -1.007467 -0.208264 H -1.894804 -0.692102 -1.012569 H -1.650193 -1.956644 0.023925 C 0.059973 -1.221130 -0.693720 H 0.235537 -0.666706 -1.638181 H 0.804500 -0.873522 -0.030716 H 0.212994 -2.322809 -0.907476 Methylamine-30water-NPT-pos-1_00682 FINAL SINGLE POINT ENERGY -95.737044754686 Magnitude (Debye) : 1.60166 N -1.378221 -1.007904 -0.198146 H -1.880486 -0.691967 -1.025776 H -1.655412 -1.954133 0.014512 C 0.057752 -1.225407 -0.697705 H 0.230884 -0.650136 -1.617710 H 0.826964 -0.900077 -0.030032 H 0.214861 -2.326388 -0.924096 Methylamine-30water-NPT-pos-1_00683 FINAL SINGLE POINT ENERGY -95.737356352518 Magnitude (Debye) : 1.64596 N -1.375258 -1.008507 -0.188526 H -1.866344 -0.693054 -1.036303 H -1.663239 -1.952446 0.006088 C 0.054688 -1.230297 -0.702272 H 0.223501 -0.636317 -1.594233 H 0.850335 -0.925391 -0.020762 H 0.214210 -2.318357 -0.937059 Methylamine-30water-NPT-pos-1_00684 FINAL SINGLE POINT ENERGY -95.737202279571 Magnitude (Debye) : 1.69393 N -1.371127 -1.009136 -0.179739 H -1.851252 -0.696082 -1.040523 H -1.673759 -1.952813 -0.000735 C 0.051211 -1.235618 -0.706663 H 0.214289 -0.623383 -1.571436 H 0.869415 -0.950974 -0.007022 H 0.210699 -2.301092 -0.947243 Methylamine-30water-NPT-pos-1_00685 FINAL SINGLE POINT ENERGY -95.736647187230 Magnitude (Debye) : 1.73567 N -1.365914 -1.009800 -0.171950 H -1.835181 -0.700927 -1.036745 H -1.686440 -1.954938 -0.005664 C 0.047675 -1.241018 -0.710102 H 0.204337 -0.609151 -1.552754 H 0.879643 -0.977752 0.007259 H 0.204484 -2.279747 -0.956194 Methylamine-30water-NPT-pos-1_00686 FINAL SINGLE POINT ENERGY -95.736167905808 Magnitude (Debye) : 1.76153 N -1.359704 -1.010654 -0.165125 H -1.819302 -0.706537 -1.025599 H -1.700115 -1.957227 -0.008661 C 0.044298 -1.245988 -0.711993 H 0.194619 -0.592193 -1.540067 H 0.878300 -1.005845 0.019312 H 0.196133 -2.261491 -0.966068 Methylamine-30water-NPT-pos-1_00687 FINAL SINGLE POINT ENERGY -95.736441771184 Magnitude (Debye) : 1.76550 N -1.352578 -1.011929 -0.159065 H -1.805760 -0.711102 -1.009812 H -1.713260 -1.957688 -0.009776 C 0.041169 -1.249967 -0.712057 H 0.185783 -0.572714 -1.532928 H 0.864886 -1.034704 0.027873 H 0.186317 -2.253297 -0.979186 Methylamine-30water-NPT-pos-1_00688 FINAL SINGLE POINT ENERGY -95.737682903829 Magnitude (Debye) : 1.74656 N -1.344621 -1.013840 -0.153480 H -1.797107 -0.712476 -0.993246 H -1.724435 -1.954905 -0.008998 C 0.038282 -1.252622 -0.710393 H 0.178173 -0.552591 -1.528945 H 0.841164 -1.063354 0.033310 H 0.175300 -2.258449 -0.997105 Methylamine-30water-NPT-pos-1_00689 FINAL SINGLE POINT ENERGY -95.739023803757 Magnitude (Debye) : 1.70851 N -1.335954 -1.016498 -0.148124 H -1.795348 -0.708892 -0.979159 H -1.732681 -1.948663 -0.006186 C 0.035538 -1.254080 -0.707459 H 0.172012 -0.534534 -1.524991 H 0.811058 -1.090637 0.037662 H 0.162720 -2.274388 -1.019758 Methylamine-30water-NPT-pos-1_00690 FINAL SINGLE POINT ENERGY -95.739446081380 Magnitude (Debye) : 1.65901 N -1.326781 -1.019838 -0.142922 H -1.800903 -0.699753 -0.968341 H -1.737728 -1.940071 -0.001076 C 0.032737 -1.254858 -0.703951 H 0.167571 -0.521020 -1.518378 H 0.780161 -1.115484 0.044384 H 0.147954 -2.294288 -1.045496 Methylamine-30water-NPT-pos-1_00691 FINAL SINGLE POINT ENERGY -95.739060880719 Magnitude (Debye) : 1.60788 N -1.317405 -1.023620 -0.138005 H -1.812225 -0.685959 -0.958629 H -1.739982 -1.931234 0.006644 C 0.029629 -1.255600 -0.700587 H 0.165251 -0.513499 -1.507555 H 0.754361 -1.137256 0.057257 H 0.130671 -2.310634 -1.071906 Methylamine-30water-NPT-pos-1_00692 FINAL SINGLE POINT ENERGY -95.738852665436 Magnitude (Debye) : 1.56422 N -1.308189 -1.027502 -0.133604 H -1.826431 -0.669505 -0.946286 H -1.740249 -1.924529 0.017220 C 0.026075 -1.256854 -0.697838 H 0.165586 -0.511989 -1.492373 H 0.737604 -1.156045 0.078305 H 0.111089 -2.317792 -1.096639 Methylamine-30water-NPT-pos-1_00693 FINAL SINGLE POINT ENERGY -95.739268085422 Magnitude (Debye) : 1.53359 N -1.299499 -1.031163 -0.129893 H -1.840436 -0.652668 -0.927975 H -1.739253 -1.921641 0.030694 C 0.022181 -1.258997 -0.695734 H 0.169219 -0.514999 -1.474030 H 0.730226 -1.172659 0.105985 H 0.089920 -2.312939 -1.117932 Methylamine-30water-NPT-pos-1_00694 FINAL SINGLE POINT ENERGY -95.739844282869 Magnitude (Debye) : 1.51591 N -1.291662 -1.034402 -0.126885 H -1.851920 -0.637279 -0.902073 H -1.737179 -1.922811 0.046772 C 0.018271 -1.262214 -0.693886 H 0.176829 -0.519793 -1.454729 H 0.729462 -1.188250 0.135547 H 0.068201 -2.296190 -1.134904 Methylamine-30water-NPT-pos-1_00695 FINAL SINGLE POINT ENERGY -95.740000248304 Magnitude (Debye) : 1.50491 N -1.284934 -1.037173 -0.124391 H -1.859940 -0.624222 -0.869144 H -1.733555 -1.926774 0.064792 C 0.014739 -1.266488 -0.691711 H 0.189003 -0.523120 -1.436930 H 0.731479 -1.203904 0.161224 H 0.047117 -2.270546 -1.147823 Methylamine-30water-NPT-pos-1_00696 FINAL SINGLE POINT ENERGY -95.739558971085 Magnitude (Debye) : 1.49016 N -1.279459 -1.039568 -0.122039 H -1.865186 -0.613197 -0.831820 H -1.727562 -1.931422 0.083824 C 0.011933 -1.271542 -0.688676 H 0.206008 -0.522354 -1.422272 H 0.733090 -1.220450 0.178312 H 0.027809 -2.241682 -1.158288 Methylamine-30water-NPT-pos-1_00697 FINAL SINGLE POINT ENERGY -95.738905262990 Magnitude (Debye) : 1.46209 N -1.275237 -1.041749 -0.119350 H -1.869798 -0.602807 -0.794143 H -1.718555 -1.934759 0.102890 C 0.010116 -1.276832 -0.684463 H 0.227513 -0.516597 -1.410700 H 0.732502 -1.238459 0.184199 H 0.011195 -2.216979 -1.169093 Methylamine-30water-NPT-pos-1_00698 FINAL SINGLE POINT ENERGY -95.738954437242 Magnitude (Debye) : 1.41662 N -1.272151 -1.043870 -0.115853 H -1.876488 -0.591214 -0.760268 H -1.706486 -1.935673 0.121186 C 0.009462 -1.281722 -0.679068 H 0.252460 -0.506974 -1.400461 H 0.729493 -1.258311 0.178672 H -0.002182 -2.203100 -1.183255 Methylamine-30water-NPT-pos-1_00699 FINAL SINGLE POINT ENERGY -95.739984771757 Magnitude (Debye) : 1.35644 N -1.270046 -1.045975 -0.111241 H -1.886954 -0.577329 -0.732759 H -1.692095 -1.934326 0.138246 C 0.010020 -1.285800 -0.672869 H 0.279206 -0.495961 -1.389002 H 0.725408 -1.280282 0.163923 H -0.012130 -2.202675 -1.202244 Methylamine-30water-NPT-pos-1_00700 FINAL SINGLE POINT ENERGY -95.740831411268 Magnitude (Debye) : 1.28930 N -1.268820 -1.047941 -0.105462 H -1.900568 -0.561876 -0.711558 H -1.676826 -1.932078 0.153995 C 0.011669 -1.289077 -0.666601 H 0.305883 -0.486269 -1.374074 H 0.723029 -1.304639 0.144336 H -0.018651 -2.212855 -1.224805 Methylamine-30water-NPT-pos-1_00701 FINAL SINGLE POINT ENERGY -95.740617994621 Magnitude (Debye) : 1.22593 N -1.268438 -1.049521 -0.098683 H -1.914568 -0.547306 -0.694553 H -1.662465 -1.930959 0.168648 C 0.014121 -1.291873 -0.661164 H 0.330777 -0.479911 -1.354461 H 0.725982 -1.331726 0.125634 H -0.021834 -2.227333 -1.247661 Methylamine-30water-NPT-pos-1_00702 FINAL SINGLE POINT ENERGY -95.740163258196 Magnitude (Debye) : 1.17815 N -1.268861 -1.050477 -0.091150 H -1.925575 -0.536617 -0.679189 H -1.650585 -1.932713 0.182462 C 0.017037 -1.294595 -0.657288 H 0.352635 -0.477668 -1.330211 H 0.737222 -1.361951 0.112993 H -0.021894 -2.239580 -1.267247 Methylamine-30water-NPT-pos-1_00703 FINAL SINGLE POINT ENERGY -95.740531291386 Magnitude (Debye) : 1.15611 N -1.269974 -1.050726 -0.083060 H -1.931161 -0.532054 -0.663821 H -1.642035 -1.937825 0.195418 C 0.020200 -1.297599 -0.655247 H 0.370861 -0.478922 -1.302532 H 0.756982 -1.395518 0.108701 H -0.019225 -2.244839 -1.280973 Methylamine-30water-NPT-pos-1_00704 FINAL SINGLE POINT ENERGY -95.741414359436 Magnitude (Debye) : 1.16489 N -1.271558 -1.050395 -0.074486 H -1.930750 -0.534302 -0.648364 H -1.636765 -1.945153 0.207064 C 0.023618 -1.301169 -0.654773 H 0.385591 -0.481778 -1.273469 H 0.781927 -1.432013 0.111282 H -0.014416 -2.240762 -1.287745 Methylamine-30water-NPT-pos-1_00705 FINAL SINGLE POINT ENERGY -95.741823202451 Magnitude (Debye) : 1.20193 N -1.273278 -1.049794 -0.065368 H -1.925822 -0.542276 -0.634360 H -1.634083 -1.952483 0.216646 C 0.027445 -1.305501 -0.655221 H 0.397585 -0.483522 -1.245398 H 0.806537 -1.470234 0.116943 H -0.008233 -2.227484 -1.288125 Methylamine-30water-NPT-pos-1_00706 FINAL SINGLE POINT ENERGY -95.741414690831 Magnitude (Debye) : 1.25755 N -1.274712 -1.049305 -0.055561 H -1.919417 -0.553506 -0.624532 H -1.633127 -1.957616 0.223467 C 0.031841 -1.310637 -0.655809 H 0.407876 -0.481464 -1.220342 H 0.825384 -1.508457 0.121751 H -0.001588 -2.207590 -1.284425 Methylamine-30water-NPT-pos-1_00707 FINAL SINGLE POINT ENERGY -95.740743175125 Magnitude (Debye) : 1.31880 N -1.275438 -1.049253 -0.044937 H -1.914802 -0.565245 -0.621684 H -1.633280 -1.959347 0.227229 C 0.036903 -1.316365 -0.655807 H 0.417254 -0.474028 -1.199270 H 0.834651 -1.544885 0.122973 H 0.004518 -2.185876 -1.280631 Methylamine-30water-NPT-pos-1_00708 FINAL SINGLE POINT ENERGY -95.740679721199 Magnitude (Debye) : 1.37453 N -1.275162 -1.049765 -0.033515 H -1.913582 -0.575972 -0.627119 H -1.634377 -1.957958 0.228205 C 0.042641 -1.322223 -0.654656 H 0.425863 -0.461533 -1.181785 H 0.832681 -1.578038 0.119518 H 0.009075 -2.168282 -1.281747 Methylamine-30water-NPT-pos-1_00709 FINAL SINGLE POINT ENERGY -95.741590843233 Magnitude (Debye) : 1.41855 N -1.273802 -1.050729 -0.021542 H -1.914594 -0.586231 -0.639595 H -1.636693 -1.955107 0.227178 C 0.048963 -1.327674 -0.652083 H 0.433223 -0.446117 -1.166438 H 0.820047 -1.607060 0.111990 H 0.011206 -2.159462 -1.292066 Methylamine-30water-NPT-pos-1_00710 FINAL SINGLE POINT ENERGY -95.742810773088 Magnitude (Debye) : 1.44999 N -1.271458 -1.051888 -0.009446 H -1.914650 -0.598007 -0.655825 H -1.640683 -1.953138 0.225192 C 0.055622 -1.332392 -0.648225 H 0.438597 -0.430857 -1.151438 H 0.799467 -1.631983 0.102635 H 0.010333 -2.159978 -1.312881 Methylamine-30water-NPT-pos-1_00711 FINAL SINGLE POINT ENERGY -95.743231789985 Magnitude (Debye) : 1.47224 N -1.268311 -1.053014 0.002295 H -1.910370 -0.613310 -0.672033 H -1.646542 -1.953953 0.223190 C 0.062204 -1.336373 -0.643628 H 0.441445 -0.418682 -1.135280 H 0.775498 -1.653868 0.095135 H 0.006326 -2.165768 -1.341594 Methylamine-30water-NPT-pos-1_00712 FINAL SINGLE POINT ENERGY -95.742722249351 Magnitude (Debye) : 1.49175 N -1.264531 -1.054041 0.013281 H -1.899641 -0.633103 -0.685364 H -1.653784 -1.958007 0.221765 C 0.068172 -1.339803 -0.639029 H 0.441706 -0.411561 -1.117080 H 0.753600 -1.674625 0.093824 H -0.000481 -2.170580 -1.373140 Methylamine-30water-NPT-pos-1_00713 FINAL SINGLE POINT ENERGY -95.742256195781 Magnitude (Debye) : 1.51590 N -1.260239 -1.055091 0.023259 H -1.882236 -0.656923 -0.694617 H -1.661144 -1.964098 0.221160 C 0.073034 -1.342922 -0.635035 H 0.439926 -0.410067 -1.096649 H 0.738277 -1.696218 0.101934 H -0.009432 -2.168847 -1.402177 Methylamine-30water-NPT-pos-1_00714 FINAL SINGLE POINT ENERGY -95.742332488084 Magnitude (Debye) : 1.54978 N -1.255473 -1.056415 0.032136 H -1.859816 -0.682988 -0.700426 H -1.666925 -1.970084 0.221496 C 0.076529 -1.346009 -0.631838 H 0.437248 -0.413264 -1.074430 H 0.731059 -1.719459 0.119479 H -0.019734 -2.157179 -1.424552 Methylamine-30water-NPT-pos-1_00715 FINAL SINGLE POINT ENERGY -95.742406033587 Magnitude (Debye) : 1.59351 N -1.250188 -1.058295 0.039952 H -1.835464 -0.708659 -0.704944 H -1.669561 -1.973999 0.223008 C 0.078689 -1.349399 -0.629150 H 0.435283 -0.418886 -1.051333 H 0.730142 -1.743436 0.142726 H -0.030638 -2.134716 -1.437978 Methylamine-30water-NPT-pos-1_00716 FINAL SINGLE POINT ENERGY -95.741965417621 Magnitude (Debye) : 1.64139 N -1.244296 -1.060940 0.046805 H -1.812730 -0.731196 -0.710903 H -1.668105 -1.974910 0.226160 C 0.079733 -1.353392 -0.626357 H 0.435824 -0.423951 -1.028417 H 0.732003 -1.766145 0.165916 H -0.041588 -2.103064 -1.442398 Methylamine-30water-NPT-pos-1_00717 FINAL SINGLE POINT ENERGY -95.741091638197 Magnitude (Debye) : 1.68366 N -1.237747 -1.064411 0.052750 H -1.794328 -0.748650 -0.720096 H -1.662466 -1.973278 0.231596 C 0.079950 -1.358095 -0.622739 H 0.440390 -0.425818 -1.006437 H 0.733324 -1.785626 0.183600 H -0.052347 -2.066100 -1.440224 Methylamine-30water-NPT-pos-1_00718 FINAL SINGLE POINT ENERGY -95.740073973124 Magnitude (Debye) : 1.71029 N -1.230598 -1.068593 0.057714 H -1.781171 -0.760468 -0.732061 H -1.653385 -1.970794 0.240005 C 0.079649 -1.363303 -0.617631 H 0.449751 -0.423350 -0.985450 H 0.732026 -1.800729 0.192087 H -0.063067 -2.029431 -1.436226 Methylamine-30water-NPT-pos-1_00719 FINAL SINGLE POINT ENERGY -95.739422474506 Magnitude (Debye) : 1.71477 N -1.223024 -1.073245 0.061506 H -1.772439 -0.767439 -0.744060 H -1.642130 -1.969738 0.251931 C 0.079133 -1.368540 -0.610563 H 0.463669 -0.417457 -0.964781 H 0.727539 -1.811427 0.189962 H -0.074162 -1.998986 -1.436357 Methylamine-30water-NPT-pos-1_00720 FINAL SINGLE POINT ENERGY -95.739654717941 Magnitude (Debye) : 1.69540 N -1.215262 -1.078106 0.063922 H -1.766523 -0.771097 -0.752394 H -1.629974 -1.971967 0.267565 C 0.078636 -1.373268 -0.601451 H 0.481031 -0.410624 -0.943395 H 0.720818 -1.818908 0.178179 H -0.085841 -1.978639 -1.444993 Methylamine-30water-NPT-pos-1_00721 FINAL SINGLE POINT ENERGY -95.740296532790 Magnitude (Debye) : 1.65421 N -1.207563 -1.083002 0.064867 H -1.762026 -0.773058 -0.753969 H -1.617669 -1.977940 0.286560 C 0.078240 -1.377118 -0.590774 H 0.500259 -0.405818 -0.920405 H 0.714252 -1.825562 0.159935 H -0.097519 -1.968354 -1.462086 Methylamine-30water-NPT-pos-1_00722 FINAL SINGLE POINT ENERGY -95.740389887855 Magnitude (Debye) : 1.59611 N -1.200145 -1.087902 0.064428 H -1.758358 -0.774544 -0.747330 H -1.605236 -1.986401 0.307982 C 0.077851 -1.379941 -0.579499 H 0.519764 -0.405442 -0.895401 H 0.711302 -1.834740 0.140098 H -0.107744 -1.964756 -1.483123 Methylamine-30water-NPT-pos-1_00723 FINAL SINGLE POINT ENERGY -95.740053596537 Magnitude (Debye) : 1.52927 N -1.193163 -1.092894 0.062895 H -1.755974 -0.776111 -0.733044 H -1.592200 -1.994945 0.330453 C 0.077319 -1.381738 -0.568711 H 0.538311 -0.410686 -0.868536 H 0.715349 -1.849901 0.123679 H -0.114762 -1.963439 -1.501905 Methylamine-30water-NPT-pos-1_00724 FINAL SINGLE POINT ENERGY -95.740096829800 Magnitude (Debye) : 1.46461 N -1.186676 -1.098124 0.060718 H -1.756315 -0.777591 -0.713540 H -1.578066 -2.001075 0.352459 C 0.076630 -1.382669 -0.559210 H 0.555278 -0.421283 -0.840446 H 0.727707 -1.873084 0.113525 H -0.117135 -1.960806 -1.513283 Methylamine-30water-NPT-pos-1_00725 FINAL SINGLE POINT ENERGY -95.740552776052 Magnitude (Debye) : 1.41264 N -1.180663 -1.103722 0.058431 H -1.761367 -0.778283 -0.692354 H -1.562742 -2.003183 0.372733 C 0.076048 -1.383104 -0.551307 H 0.570781 -0.435576 -0.812088 H 0.746203 -1.903646 0.108969 H -0.114046 -1.954775 -1.514464 Methylamine-30water-NPT-pos-1_00726 FINAL SINGLE POINT ENERGY -95.740841774986 Magnitude (Debye) : 1.37924 N -1.175087 -1.109730 0.056518 H -1.772726 -0.777490 -0.672730 H -1.546733 -2.001123 0.390571 C 0.076055 -1.383574 -0.544898 H 0.585629 -0.450884 -0.784519 H 0.765931 -1.938544 0.106879 H -0.105360 -1.944844 -1.505326 Methylamine-30water-NPT-pos-1_00727 FINAL SINGLE POINT ENERGY -95.740593076415 Magnitude (Debye) : 1.36316 N -1.169977 -1.116047 0.055282 H -1.790419 -0.775227 -0.656127 H -1.531119 -1.996320 0.405996 C 0.077180 -1.384605 -0.539659 H 0.601039 -0.464184 -0.758648 H 0.781457 -1.973825 0.103873 H -0.091586 -1.931970 -1.488389 Methylamine-30water-NPT-pos-1_00728 FINAL SINGLE POINT ENERGY -95.739828466160 Magnitude (Debye) : 1.35707 N -1.165478 -1.122429 0.054798 H -1.812332 -0.772568 -0.641744 H -1.517313 -1.991368 0.419693 C 0.079870 -1.386533 -0.535179 H 0.618104 -0.473066 -0.734981 H 0.788613 -2.006001 0.097805 H -0.073798 -1.918367 -1.468595 Methylamine-30water-NPT-pos-1_00729 FINAL SINGLE POINT ENERGY -95.739068595634 Magnitude (Debye) : 1.35177 N -1.161811 -1.128580 0.054979 H -1.834873 -0.771290 -0.627502 H -1.506630 -1.989084 0.432651 C 0.084436 -1.389403 -0.531038 H 0.637207 -0.476613 -0.713492 H 0.785243 -2.032766 0.088166 H -0.053435 -1.906994 -1.452536 Methylamine-30water-NPT-pos-1_00730 FINAL SINGLE POINT ENERGY -95.739183089436 Magnitude (Debye) : 1.34063 N -1.159177 -1.134283 0.055706 H -1.854356 -0.773097 -0.611522 H -1.499764 -1.991265 0.445570 C 0.091014 -1.392997 -0.526921 H 0.657741 -0.475711 -0.693706 H 0.771328 -2.053289 0.075981 H -0.031941 -1.900439 -1.446557 Methylamine-30water-NPT-pos-1_00731 FINAL SINGLE POINT ENERGY -95.740338832225 Magnitude (Debye) : 1.32137 N -1.157681 -1.139501 0.056922 H -1.868242 -0.778963 -0.593130 H -1.496439 -1.997813 0.458360 C 0.099516 -1.396972 -0.522794 H 0.678323 -0.472600 -0.674953 H 0.748882 -2.068381 0.063571 H -0.010338 -1.899409 -1.453925 Methylamine-30water-NPT-pos-1_00732 FINAL SINGLE POINT ENERGY -95.741460092445 Magnitude (Debye) : 1.29561 N -1.157272 -1.144384 0.058666 H -1.875816 -0.788807 -0.573191 H -1.495501 -2.006894 0.470097 C 0.109597 -1.400996 -0.519013 H 0.697336 -0.469986 -0.656618 H 0.721667 -2.080548 0.054245 H 0.010938 -1.901985 -1.473042 Methylamine-30water-NPT-pos-1_00733 FINAL SINGLE POINT ENERGY -95.741647889188 Magnitude (Debye) : 1.26832 N -1.157726 -1.149198 0.061045 H -1.878336 -0.801494 -0.553979 H -1.495403 -2.016000 0.479464 C 0.120716 -1.404790 -0.516194 H 0.713486 -0.470187 -0.638265 H 0.694419 -2.093556 0.051678 H 0.031820 -1.904546 -1.498487 Methylamine-30water-NPT-pos-1_00734 FINAL SINGLE POINT ENERGY -95.741418532908 Magnitude (Debye) : 1.24692 N -1.158673 -1.154227 0.064178 H -1.878566 -0.815153 -0.538637 H -1.494773 -2.023157 0.485373 C 0.132287 -1.408179 -0.514918 H 0.726192 -0.474555 -0.619638 H 0.671324 -2.110997 0.058647 H 0.052325 -1.903454 -1.523718 Methylamine-30water-NPT-pos-1_00735 FINAL SINGLE POINT ENERGY -95.741705321256 Magnitude (Debye) : 1.23898 N -1.159693 -1.159677 0.068107 H -1.879539 -0.827864 -0.530140 H -1.492805 -2.027700 0.487413 C 0.143842 -1.411212 -0.515442 H 0.735762 -0.483183 -0.600600 H 0.654299 -2.134113 0.075406 H 0.072398 -1.896233 -1.543261 Methylamine-30water-NPT-pos-1_00736 FINAL SINGLE POINT ENERGY -95.742383518759 Magnitude (Debye) : 1.24915 N -1.160451 -1.165594 0.072716 H -1.882828 -0.838549 -0.529949 H -1.489438 -2.030501 0.486018 C 0.155097 -1.414231 -0.517593 H 0.743367 -0.494885 -0.581053 H 0.642578 -2.160693 0.099025 H 0.091876 -1.881948 -1.553753 Methylamine-30water-NPT-pos-1_00737 FINAL SINGLE POINT ENERGY -95.742578848138 Magnitude (Debye) : 1.27709 N -1.160784 -1.171838 0.077686 H -1.887481 -0.847486 -0.537193 H -1.485276 -2.033695 0.482318 C 0.165878 -1.417750 -0.520843 H 0.750790 -0.507479 -0.560867 H 0.633994 -2.186287 0.124513 H 0.110473 -1.861177 -1.554345 Methylamine-30water-NPT-pos-1_00738 FINAL SINGLE POINT ENERGY -95.741919052921 Magnitude (Debye) : 1.31723 N -1.160686 -1.178158 0.082573 H -1.890613 -0.856023 -0.549138 H -1.481271 -2.039864 0.477704 C 0.176039 -1.422209 -0.524462 H 0.759903 -0.518490 -0.539815 H 0.626547 -2.206434 0.146709 H 0.127788 -1.835839 -1.546902 Methylamine-30water-NPT-pos-1_00739 FINAL SINGLE POINT ENERGY -95.740792790618 Magnitude (Debye) : 1.36118 N -1.160215 -1.184322 0.086943 H -1.889046 -0.865775 -0.562534 H -1.478223 -2.050827 0.473182 C 0.185456 -1.427784 -0.527619 H 0.771965 -0.526155 -0.517598 H 0.619175 -2.218184 0.161621 H 0.143341 -1.808897 -1.535973 Methylamine-30water-NPT-pos-1_00740 FINAL SINGLE POINT ENERGY -95.739932611263 Magnitude (Debye) : 1.40154 N -1.159420 -1.190250 0.090499 H -1.880727 -0.877920 -0.574845 H -1.476321 -2.066568 0.468872 C 0.194053 -1.434303 -0.529484 H 0.787052 -0.530254 -0.493991 H 0.611856 -2.220659 0.167004 H 0.156658 -1.783744 -1.528025 Methylamine-30water-NPT-pos-1_00741 FINAL SINGLE POINT ENERGY -95.739865146535 Magnitude (Debye) : 1.43454 N -1.158282 -1.196043 0.093120 H -1.865398 -0.892835 -0.584962 H -1.475057 -2.085112 0.464004 C 0.201801 -1.441309 -0.529403 H 0.803983 -0.532199 -0.469057 H 0.605506 -2.215181 0.162567 H 0.167411 -1.763116 -1.529165 Methylamine-30water-NPT-pos-1_00742 FINAL SINGLE POINT ENERGY -95.740267055714 Magnitude (Debye) : 1.45952 N -1.156685 -1.201929 0.094848 H -1.844642 -0.910025 -0.593416 H -1.473544 -2.103474 0.457438 C 0.208670 -1.448207 -0.527187 H 0.820795 -0.534316 -0.443296 H 0.601864 -2.205277 0.150075 H 0.175542 -1.747959 -1.541780 Methylamine-30water-NPT-pos-1_00743 FINAL SINGLE POINT ENERGY -95.740129475840 Magnitude (Debye) : 1.47728 N -1.154433 -1.208176 0.095828 H -1.821452 -0.928302 -0.602158 H -1.470980 -2.118971 0.448296 C 0.214581 -1.454405 -0.523248 H 0.835454 -0.538833 -0.417584 H 0.603331 -2.196462 0.133190 H 0.181283 -1.737225 -1.562801 Methylamine-30water-NPT-pos-1_00744 FINAL SINGLE POINT ENERGY -95.739467173527 Magnitude (Debye) : 1.48955 N -1.151293 -1.214998 0.096228 H -1.799244 -0.946218 -0.613761 H -1.466981 -2.130172 0.436356 C 0.219408 -1.459398 -0.518401 H 0.846429 -0.547120 -0.392957 H 0.612462 -2.195132 0.116513 H 0.185057 -1.728836 -1.585510 Methylamine-30water-NPT-pos-1_00745 FINAL SINGLE POINT ENERGY -95.739569620885 Magnitude (Debye) : 1.49926 N -1.147093 -1.222479 0.096137 H -1.780469 -0.962662 -0.630043 H -1.461723 -2.137330 0.422166 C 0.223062 -1.462914 -0.513419 H 0.853040 -0.559327 -0.370341 H 0.630773 -2.206059 0.103411 H 0.187332 -1.720823 -1.602924 Methylamine-30water-NPT-pos-1_00746 FINAL SINGLE POINT ENERGY -95.740743975865 Magnitude (Debye) : 1.51022 N -1.141804 -1.230544 0.095483 H -1.765542 -0.977349 -0.650781 H -1.455912 -2.142275 0.406898 C 0.225603 -1.465102 -0.508686 H 0.855589 -0.574372 -0.350315 H 0.657367 -2.229640 0.093853 H 0.188529 -1.711902 -1.610099 Methylamine-30water-NPT-pos-1_00747 FINAL SINGLE POINT ENERGY -95.741785707541 Magnitude (Debye) : 1.52567 N -1.135549 -1.238997 0.094048 H -1.752948 -0.990794 -0.673568 H -1.450561 -2.147772 0.392005 C 0.227278 -1.466527 -0.504153 H 0.855290 -0.590167 -0.332989 H 0.688762 -2.261610 0.084623 H 0.188962 -1.701565 -1.604990 Methylamine-30water-NPT-pos-1_00748 FINAL SINGLE POINT ENERGY -95.741878687138 Magnitude (Debye) : 1.54666 N -1.128556 -1.247632 0.091581 H -1.740386 -1.003858 -0.694973 H -1.446578 -2.156340 0.378748 C 0.228432 -1.467934 -0.499522 H 0.853972 -0.604093 -0.318004 H 0.720258 -2.295550 0.071715 H 0.188825 -1.689984 -1.588582 Methylamine-30water-NPT-pos-1_00749 FINAL SINGLE POINT ENERGY -95.741263291702 Magnitude (Debye) : 1.57136 N -1.121087 -1.256345 0.087935 H -1.726011 -1.017219 -0.712034 H -1.444295 -2.168985 0.367756 C 0.229429 -1.469964 -0.494407 H 0.853516 -0.613741 -0.304705 H 0.747525 -2.325554 0.052378 H 0.188190 -1.677849 -1.564785 Methylamine-30water-NPT-pos-1_00750 FINAL SINGLE POINT ENERGY -95.740513945213 Magnitude (Debye) : 1.59597 N -1.113395 -1.265191 0.083144 H -1.709133 -1.031080 -0.723265 H -1.443232 -2.184636 0.358887 C 0.230622 -1.472977 -0.488402 H 0.855166 -0.617771 -0.292411 H 0.767485 -2.347562 0.025789 H 0.187043 -1.666147 -1.539939 Methylamine-30water-NPT-pos-1_00751 FINAL SINGLE POINT ENERGY -95.740131051870 Magnitude (Debye) : 1.61619 N -1.105688 -1.274340 0.077425 H -1.690424 -1.045083 -0.729038 H -1.442309 -2.200767 0.351489 C 0.232358 -1.477009 -0.481162 H 0.859058 -0.616469 -0.280691 H 0.778605 -2.359748 -0.007075 H 0.185341 -1.655770 -1.521368 Methylamine-30water-NPT-pos-1_00752 FINAL SINGLE POINT ENERGY -95.740251129523 Magnitude (Debye) : 1.62797 N -1.098112 -1.284007 0.071133 H -1.671727 -1.058381 -0.731433 H -1.440323 -2.214679 0.344825 C 0.234944 -1.481823 -0.472596 H 0.864277 -0.611626 -0.269476 H 0.781013 -2.362670 -0.043773 H 0.183149 -1.646990 -1.514585 Methylamine-30water-NPT-pos-1_00753 FINAL SINGLE POINT ENERGY -95.740213100879 Magnitude (Debye) : 1.62772 N -1.090757 -1.294359 0.064681 H -1.655507 -1.069857 -0.733524 H -1.436414 -2.224639 0.338432 C 0.238568 -1.486998 -0.463079 H 0.869370 -0.605836 -0.258961 H 0.776586 -2.359426 -0.080756 H 0.180792 -1.639113 -1.520464 Methylamine-30water-NPT-pos-1_00754 FINAL SINGLE POINT ENERGY -95.739120238574 Magnitude (Debye) : 1.61361 N -1.083696 -1.305456 0.058419 H -1.643910 -1.078515 -0.738086 H -1.430353 -2.230495 0.332271 C 0.243237 -1.491985 -0.453437 H 0.872976 -0.601635 -0.249382 H 0.768858 -2.355555 -0.113860 H 0.178912 -1.630748 -1.534960 Methylamine-30water-NPT-pos-1_00755 FINAL SINGLE POINT ENERGY -95.737278476482 Magnitude (Debye) : 1.58746 N -1.077033 -1.317208 0.052532 H -1.637751 -1.083947 -0.746151 H -1.422616 -2.233748 0.326729 C 0.248793 -1.496199 -0.444678 H 0.874309 -0.600864 -0.240800 H 0.762247 -2.357895 -0.139173 H 0.178368 -1.620502 -1.551611 Methylamine-30water-NPT-pos-1_00756 FINAL SINGLE POINT ENERGY -95.736049648104 Magnitude (Debye) : 1.55479 N -1.070936 -1.329385 0.047000 H -1.636108 -1.086595 -0.756411 H -1.414259 -2.237116 0.322453 C 0.255048 -1.499241 -0.437660 H 0.873415 -0.604316 -0.232944 H 0.760213 -2.371658 -0.154261 H 0.180066 -1.607526 -1.564367 Methylamine-30water-NPT-pos-1_00757 FINAL SINGLE POINT ENERGY -95.735986202007 Magnitude (Debye) : 1.52255 N -1.065610 -1.341693 0.041671 H -1.636884 -1.087601 -0.766006 H -1.406528 -2.243550 0.320053 C 0.261947 -1.501171 -0.432893 H 0.871238 -0.611627 -0.225132 H 0.763308 -2.397081 -0.159038 H 0.184810 -1.591699 -1.569126 Methylamine-30water-NPT-pos-1_00758 FINAL SINGLE POINT ENERGY -95.736439696437 Magnitude (Debye) : 1.49625 N -1.061240 -1.353891 0.036392 H -1.637852 -1.088366 -0.772029 H -1.400303 -2.254905 0.319712 C 0.269574 -1.502527 -0.430514 H 0.869464 -0.621378 -0.216306 H 0.769156 -2.429041 -0.155416 H 0.193214 -1.573526 -1.564215 Methylamine-30water-NPT-pos-1_00759 FINAL SINGLE POINT ENERGY -95.736843030851 Magnitude (Debye) : 1.47834 N -1.057943 -1.365876 0.031115 H -1.637515 -1.090084 -0.772738 H -1.395657 -2.270964 0.320898 C 0.278028 -1.504045 -0.430364 H 0.870126 -0.631506 -0.205157 H 0.774330 -2.460053 -0.146162 H 0.205620 -1.553935 -1.550485 Methylamine-30water-NPT-pos-1_00760 FINAL SINGLE POINT ENERGY -95.737187104643 Magnitude (Debye) : 1.46776 N -1.055733 -1.377704 0.025924 H -1.635529 -1.093413 -0.768113 H -1.391874 -2.289567 0.322427 C 0.287328 -1.506340 -0.432031 H 0.874953 -0.640088 -0.190390 H 0.776102 -2.483486 -0.133956 H 0.222069 -1.534050 -1.531302 Methylamine-30water-NPT-pos-1_00761 FINAL SINGLE POINT ENERGY -95.737682218014 Magnitude (Debye) : 1.46105 N -1.054503 -1.389533 0.021011 H -1.632754 -1.098334 -0.759842 H -1.387890 -2.307765 0.322873 C 0.297415 -1.509735 -0.434891 H 0.884669 -0.646267 -0.171093 H 0.773137 -2.495168 -0.120970 H 0.242317 -1.514947 -1.512255 Methylamine-30water-NPT-pos-1_00762 FINAL SINGLE POINT ENERGY -95.738586885283 Magnitude (Debye) : 1.45417 N -1.054026 -1.401537 0.016602 H -1.630946 -1.104203 -0.750800 H -1.382818 -2.323160 0.321057 C 0.308186 -1.514215 -0.438194 H 0.898602 -0.650768 -0.147087 H 0.765532 -2.493816 -0.108712 H 0.265963 -1.497424 -1.499937 Methylamine-30water-NPT-pos-1_00763 FINAL SINGLE POINT ENERGY -95.739988532112 Magnitude (Debye) : 1.44409 N -1.054000 -1.413821 0.012861 H -1.632027 -1.110081 -0.744012 H -1.376300 -2.334817 0.316383 C 0.319482 -1.519459 -0.441273 H 0.914887 -0.655587 -0.119092 H 0.754687 -2.481126 -0.097919 H 0.292622 -1.481877 -1.499406 Methylamine-30water-NPT-pos-1_00764 FINAL SINGLE POINT ENERGY -95.741195725337 Magnitude (Debye) : 1.42941 N -1.054122 -1.426354 0.009793 H -1.637075 -1.115290 -0.741326 H -1.368605 -2.343580 0.308935 C 0.331060 -1.524902 -0.443817 H 0.931111 -0.663087 -0.088581 H 0.743156 -2.461761 -0.088419 H 0.322011 -1.468447 -1.511353 Methylamine-30water-NPT-pos-1_00765 FINAL SINGLE POINT ENERGY -95.741168987493 Magnitude (Debye) : 1.41055 N -1.054163 -1.438940 0.007203 H -1.645601 -1.119905 -0.742557 H -1.360532 -2.351834 0.299347 C 0.342583 -1.529823 -0.445964 H 0.945027 -0.675054 -0.057414 H 0.734323 -2.442882 -0.079109 H 0.353808 -1.457308 -1.531487 Methylamine-30water-NPT-pos-1_00766 FINAL SINGLE POINT ENERGY -95.740186425095 Magnitude (Debye) : 1.38986 N -1.053989 -1.451281 0.004753 H -1.655689 -1.124756 -0.745775 H -1.353091 -2.362632 0.288465 C 0.353692 -1.533532 -0.448116 H 0.955064 -0.692123 -0.027385 H 0.731525 -2.432294 -0.068453 H 0.387447 -1.448798 -1.552831 Methylamine-30water-NPT-pos-1_00767 FINAL SINGLE POINT ENERGY -95.739641612576 Magnitude (Debye) : 1.37108 N -1.053539 -1.463105 0.002100 H -1.664879 -1.130985 -0.748494 H -1.347013 -2.378273 0.276863 C 0.364110 -1.535675 -0.450625 H 0.960591 -0.713604 0.000167 H 0.736612 -2.434956 -0.055770 H 0.422077 -1.443292 -1.568712 Methylamine-30water-NPT-pos-1_00768 FINAL SINGLE POINT ENERGY -95.739885958666 Magnitude (Debye) : 1.35830 N -1.052779 -1.474293 -0.000993 H -1.671133 -1.139477 -0.748879 H -1.342317 -2.398975 0.264465 C 0.373728 -1.536459 -0.453562 H 0.961969 -0.737602 0.024632 H 0.748905 -2.450157 -0.042474 H 0.456660 -1.441003 -1.574600 Methylamine-30water-NPT-pos-1_00769 FINAL SINGLE POINT ENERGY -95.740039382390 Magnitude (Debye) : 1.35499 N -1.051664 -1.484924 -0.004599 H -1.673459 -1.150479 -0.746430 H -1.338263 -2.422658 0.250560 C 0.382557 -1.536557 -0.456689 H 0.960407 -0.761376 0.046197 H 0.765701 -2.472393 -0.031778 H 0.490147 -1.441841 -1.568803 Methylamine-30water-NPT-pos-1_00770 FINAL SINGLE POINT ENERGY -95.739561402857 Magnitude (Debye) : 1.36286 N -1.050110 -1.495230 -0.008659 H -1.672111 -1.163466 -0.742110 H -1.333733 -2.446014 0.234232 C 0.390633 -1.536787 -0.459571 H 0.957590 -0.781931 0.065685 H 0.783749 -2.494796 -0.027134 H 0.521657 -1.445343 -1.552628 Methylamine-30water-NPT-pos-1_00771 FINAL SINGLE POINT ENERGY -95.738720723162 Magnitude (Debye) : 1.38111 N -1.047986 -1.505494 -0.013027 H -1.668411 -1.177227 -0.738026 H -1.327722 -2.466036 0.214846 C 0.397968 -1.537849 -0.461663 H 0.955095 -0.796804 0.084088 H 0.800353 -2.511828 -0.030935 H 0.550655 -1.450667 -1.530259 Methylamine-30water-NPT-pos-1_00772 FINAL SINGLE POINT ENERGY -95.738192946852 Magnitude (Debye) : 1.40677 N -1.045135 -1.515948 -0.017554 H -1.664148 -1.190205 -0.736681 H -1.319682 -2.481129 0.192328 C 0.404559 -1.540170 -0.462351 H 0.953791 -0.804800 0.101952 H 0.813801 -2.520322 -0.044019 H 0.577053 -1.456635 -1.508084 Methylamine-30water-NPT-pos-1_00773 FINAL SINGLE POINT ENERGY -95.738590325151 Magnitude (Debye) : 1.43578 N -1.041428 -1.526693 -0.022159 H -1.660666 -1.201021 -0.739931 H -1.309681 -2.491620 0.167192 C 0.410409 -1.543859 -0.461075 H 0.953562 -0.806306 0.118947 H 0.823446 -2.519666 -0.065660 H 0.601074 -1.461871 -1.492870 Methylamine-30water-NPT-pos-1_00774 FINAL SINGLE POINT ENERGY -95.739791256280 Magnitude (Debye) : 1.46346 N -1.036826 -1.537663 -0.026890 H -1.658040 -1.208981 -0.748077 H -1.298379 -2.499666 0.140378 C 0.415550 -1.548701 -0.457558 H 0.953517 -0.802989 0.133933 H 0.829744 -2.511810 -0.093724 H 0.622751 -1.465042 -1.488807 Methylamine-30water-NPT-pos-1_00775 FINAL SINGLE POINT ENERGY -95.740713136675 Magnitude (Debye) : 1.48487 N -1.031394 -1.548659 -0.031907 H -1.654933 -1.214239 -0.759733 H -1.286831 -2.508510 0.112952 C 0.420032 -1.554201 -0.452017 H 0.952516 -0.797115 0.145444 H 0.834272 -2.501186 -0.124963 H 0.641375 -1.465112 -1.495266 Methylamine-30water-NPT-pos-1_00776 FINAL SINGLE POINT ENERGY -95.740632507812 Magnitude (Debye) : 1.49640 N -1.025278 -1.559463 -0.037413 H -1.649268 -1.217522 -0.772565 H -1.276087 -2.521058 0.085764 C 0.423903 -1.559679 -0.445100 H 0.949669 -0.790860 0.152286 H 0.839532 -2.494027 -0.155598 H 0.655475 -1.461477 -1.507420 Methylamine-30water-NPT-pos-1_00777 FINAL SINGLE POINT ENERGY -95.740277559494 Magnitude (Debye) : 1.49804 N -1.018648 -1.569971 -0.043556 H -1.639175 -1.219653 -0.784340 H -1.266763 -2.538308 0.059205 C 0.427192 -1.564471 -0.437614 H 0.944654 -0.785836 0.153976 H 0.848119 -2.496303 -0.182323 H 0.663407 -1.453964 -1.519008 Methylamine-30water-NPT-pos-1_00778 FINAL SINGLE POINT ENERGY -95.740592672704 Magnitude (Debye) : 1.49375 N -1.011656 -1.580261 -0.050380 H -1.623690 -1.221153 -0.793704 H -1.258852 -2.558708 0.033229 C 0.429960 -1.568219 -0.430238 H 0.937841 -0.782833 0.150969 H 0.861313 -2.510511 -0.203328 H 0.663999 -1.442774 -1.524804 Methylamine-30water-NPT-pos-1_00779 FINAL SINGLE POINT ENERGY -95.741292889241 Magnitude (Debye) : 1.48924 N -1.004404 -1.590566 -0.057813 H -1.603061 -1.222012 -0.800527 H -1.251917 -2.578989 0.007568 C 0.432361 -1.571054 -0.423419 H 0.930265 -0.781740 0.144670 H 0.878161 -2.533851 -0.218525 H 0.656897 -1.428423 -1.521787 Methylamine-30water-NPT-pos-1_00780 FINAL SINGLE POINT ENERGY -95.741568011738 Magnitude (Debye) : 1.48907 N -0.996945 -1.601181 -0.065685 H -1.578675 -1.221642 -0.805850 H -1.245476 -2.595783 -0.018043 C 0.434612 -1.573483 -0.417390 H 0.923428 -0.781667 0.137235 H 0.896081 -2.559823 -0.228805 H 0.642630 -1.411633 -1.509455 Methylamine-30water-NPT-pos-1_00781 FINAL SINGLE POINT ENERGY -95.741248046389 Magnitude (Debye) : 1.49470 N -0.989294 -1.612352 -0.073768 H -1.552632 -1.219044 -0.811425 H -1.239319 -2.606994 -0.043765 C 0.436912 -1.576104 -0.412209 H 0.918912 -0.781356 0.131132 H 0.912257 -2.581465 -0.235231 H 0.622533 -1.393161 -1.489779 Methylamine-30water-NPT-pos-1_00782 FINAL SINGLE POINT ENERGY -95.740694059409 Magnitude (Debye) : 1.50410 N -0.981474 -1.624190 -0.081838 H -1.527005 -1.213213 -0.818884 H -1.233651 -2.612529 -0.069658 C 0.439421 -1.579376 -0.407760 H 0.917865 -0.779852 0.128518 H 0.924636 -2.593615 -0.238675 H 0.598573 -1.373604 -1.466898 Methylamine-30water-NPT-pos-1_00783 FINAL SINGLE POINT ENERGY -95.740238476563 Magnitude (Debye) : 1.51280 N -0.973562 -1.636613 -0.089742 H -1.503061 -1.203734 -0.828777 H -1.229114 -2.614366 -0.095763 C 0.442267 -1.583502 -0.403779 H 0.920565 -0.777147 0.130669 H 0.932305 -2.593752 -0.239785 H 0.573077 -1.353269 -1.446251 Methylamine-30water-NPT-pos-1_00784 FINAL SINGLE POINT ENERGY -95.739888112707 Magnitude (Debye) : 1.51592 N -0.965710 -1.649350 -0.097437 H -1.480913 -1.191205 -0.840079 H -1.226659 -2.615954 -0.122193 C 0.445569 -1.588387 -0.399966 H 0.926300 -0.774385 0.137719 H 0.935602 -2.582182 -0.239015 H 0.548367 -1.332290 -1.432841 Methylamine-30water-NPT-pos-1_00785 FINAL SINGLE POINT ENERGY -95.739306080576 Magnitude (Debye) : 1.51001 N -0.958133 -1.662041 -0.104962 H -1.459856 -1.177159 -0.850561 H -1.227208 -2.620833 -0.149207 C 0.449409 -1.593628 -0.396171 H 0.933629 -0.773432 0.148835 H 0.936167 -2.562080 -0.236617 H 0.526478 -1.311046 -1.429052 Methylamine-30water-NPT-pos-1_00786 FINAL SINGLE POINT ENERGY -95.738034821242 Magnitude (Debye) : 1.49427 N -0.951059 -1.674390 -0.112381 H -1.439081 -1.163496 -0.857751 H -1.231128 -2.630816 -0.177166 C 0.453781 -1.598542 -0.392515 H 0.940858 -0.776115 0.162669 H 0.936912 -2.539289 -0.232612 H 0.509104 -1.290582 -1.433493 Methylamine-30water-NPT-pos-1_00787 FINAL SINGLE POINT ENERGY -95.736279438822 Magnitude (Debye) : 1.47096 N -0.944693 -1.686287 -0.119730 H -1.418299 -1.151784 -0.859846 H -1.237844 -2.644880 -0.206379 C 0.458558 -1.602314 -0.389336 H 0.946479 -0.783555 0.177869 H 0.941531 -2.521223 -0.226853 H 0.497714 -1.272556 -1.441947 Methylamine-30water-NPT-pos-1_00788 FINAL SINGLE POINT ENERGY -95.735191509848 Magnitude (Debye) : 1.44482 N -0.939183 -1.697830 -0.126989 H -1.398030 -1.142735 -0.856241 H -1.245927 -2.659734 -0.236961 C 0.463574 -1.604295 -0.387015 H 0.949491 -0.795812 0.193470 H 0.953130 -2.514137 -0.219341 H 0.493589 -1.258747 -1.449505 Methylamine-30water-NPT-pos-1_00789 FINAL SINGLE POINT ENERGY -95.735467313804 Magnitude (Debye) : 1.42186 N -0.934592 -1.709246 -0.134083 H -1.379571 -1.135965 -0.847631 H -1.253612 -2.671575 -0.268819 C 0.468780 -1.604354 -0.385804 H 0.949550 -0.811869 0.209128 H 0.972362 -2.519710 -0.210745 H 0.497698 -1.250506 -1.452324 Methylamine-30water-NPT-pos-1_00790 FINAL SINGLE POINT ENERGY -95.736474525886 Magnitude (Debye) : 1.40767 N -0.930880 -1.720778 -0.140893 H -1.364696 -1.130076 -0.835703 H -1.259376 -2.677763 -0.301795 C 0.474304 -1.602961 -0.385754 H 0.946958 -0.829856 0.225147 H 0.996792 -2.534125 -0.202542 H 0.510549 -1.248401 -1.448496 Methylamine-30water-NPT-pos-1_00791 FINAL SINGLE POINT ENERGY -95.737428258256 Magnitude (Debye) : 1.40570 N -0.927918 -1.732578 -0.147293 H -1.355127 -1.123162 -0.822408 H -1.262338 -2.677748 -0.335847 C 0.480371 -1.600940 -0.386720 H 0.942463 -0.847489 0.242299 H 1.022249 -2.550708 -0.196511 H 0.532115 -1.252072 -1.438300 Methylamine-30water-NPT-pos-1_00792 FINAL SINGLE POINT ENERGY -95.738250259979 Magnitude (Debye) : 1.41557 N -0.925529 -1.744628 -0.153209 H -1.351890 -1.113697 -0.809012 H -1.262423 -2.673233 -0.371225 C 0.487171 -1.599141 -0.388391 H 0.936919 -0.862663 0.261407 H 1.044680 -2.563225 -0.194067 H 0.561883 -1.260221 -1.424120 Methylamine-30water-NPT-pos-1_00793 FINAL SINGLE POINT ENERGY -95.739216964004 Magnitude (Debye) : 1.43260 N -0.923537 -1.756711 -0.158665 H -1.354840 -1.101376 -0.795409 H -1.260272 -2.667586 -0.408554 C 0.494801 -1.598236 -0.390323 H 0.930893 -0.874063 0.282790 H 1.061233 -2.567635 -0.195883 H 0.598986 -1.270796 -1.409958 Methylamine-30water-NPT-pos-1_00794 FINAL SINGLE POINT ENERGY -95.740632408761 Magnitude (Debye) : 1.44959 N -0.921799 -1.768484 -0.163780 H -1.362667 -1.087346 -0.780222 H -1.256794 -2.664445 -0.448695 C 0.503246 -1.598602 -0.392011 H 0.924430 -0.881514 0.305822 H 1.070593 -2.562550 -0.201805 H 0.642341 -1.281425 -1.400193 Methylamine-30water-NPT-pos-1_00795 FINAL SINGLE POINT ENERGY -95.742430876822 Magnitude (Debye) : 1.45963 N -0.920217 -1.779635 -0.168742 H -1.373388 -1.073641 -0.761602 H -1.252507 -2.665845 -0.492285 C 0.512383 -1.600268 -0.393048 H 0.917131 -0.885852 0.328893 H 1.073043 -2.549245 -0.210893 H 0.690591 -1.290083 -1.397616 Methylamine-30water-NPT-pos-1_00796 FINAL SINGLE POINT ENERGY -95.743769468754 Magnitude (Debye) : 1.45823 N -0.918733 -1.790032 -0.173776 H -1.384993 -1.062272 -0.738101 H -1.247074 -2.670986 -0.539164 C 0.521985 -1.602897 -0.393296 H 0.908468 -0.888432 0.349838 H 1.070465 -2.531593 -0.221528 H 0.741853 -1.295655 -1.401791 Methylamine-30water-NPT-pos-1_00797 FINAL SINGLE POINT ENERGY -95.743784722482 Magnitude (Debye) : 1.44471 N -0.917295 -1.799759 -0.179111 H -1.395969 -1.054486 -0.709164 H -1.239445 -2.676681 -0.588181 C 0.531743 -1.605865 -0.392920 H 0.898138 -0.890574 0.366581 H 1.066158 -2.515701 -0.231616 H 0.793562 -1.297999 -1.409194 Methylamine-30water-NPT-pos-1_00798 FINAL SINGLE POINT ENERGY -95.742902660182 Magnitude (Debye) : 1.42290 N -0.915821 -1.809055 -0.184935 H -1.405576 -1.050366 -0.675210 H -1.228501 -2.679041 -0.637562 C 0.541315 -1.608459 -0.392263 H 0.886277 -0.893172 0.377721 H 1.064022 -2.508493 -0.239008 H 0.842726 -1.297572 -1.415019 Methylamine-30water-NPT-pos-1_00799 FINAL SINGLE POINT ENERGY -95.742458108650 Magnitude (Debye) : 1.40016 N -0.914164 -1.818207 -0.191355 H -1.413867 -1.048793 -0.637442 H -1.213658 -2.675110 -0.685572 C 0.550442 -1.610178 -0.391668 H 0.873526 -0.896497 0.382910 H 1.066838 -2.514750 -0.242128 H 0.886475 -1.295026 -1.415123 Methylamine-30water-NPT-pos-1_00800 FINAL SINGLE POINT ENERGY -95.742806354787 Magnitude (Debye) : 1.38428 N -0.912110 -1.827463 -0.198384 H -1.421461 -1.047812 -0.597438 H -1.195157 -2.663764 -0.731105 C 0.559052 -1.611000 -0.391357 H 0.860959 -0.900167 0.382979 H 1.074603 -2.534138 -0.240484 H 0.922553 -1.290973 -1.407138 Methylamine-30water-NPT-pos-1_00801 FINAL SINGLE POINT ENERGY -95.743047829227 Magnitude (Debye) : 1.37988 N -0.909420 -1.836952 -0.205956 H -1.429049 -1.045434 -0.556616 H -1.174062 -2.645890 -0.774058 C 0.567242 -1.611385 -0.391388 H 0.849905 -0.903254 0.379809 H 1.084673 -2.561235 -0.234638 H 0.949640 -1.285857 -1.390877 Methylamine-30water-NPT-pos-1_00802 FINAL SINGLE POINT ENERGY -95.742456010889 Magnitude (Debye) : 1.38618 N -0.905882 -1.846634 -0.213957 H -1.436771 -1.040666 -0.515813 H -1.152063 -2.624018 -0.815459 C 0.575135 -1.612018 -0.391655 H 0.841676 -0.904596 0.375876 H 1.093539 -2.588538 -0.225717 H 0.967530 -1.279836 -1.368383 Methylamine-30water-NPT-pos-1_00803 FINAL SINGLE POINT ENERGY -95.741244619723 Magnitude (Debye) : 1.39740 N -0.901373 -1.856307 -0.222259 H -1.443814 -1.034152 -0.475257 H -1.131098 -2.601346 -0.857183 C 0.582765 -1.613527 -0.391884 H 0.837240 -0.903324 0.373509 H 1.098452 -2.609465 -0.214952 H 0.977159 -1.272653 -1.343715 Methylamine-30water-NPT-pos-1_00804 FINAL SINGLE POINT ENERGY -95.740241517454 Magnitude (Debye) : 1.40557 N -0.895872 -1.865702 -0.230760 H -1.448577 -1.027910 -0.434942 H -1.112828 -2.580323 -0.901057 C 0.590042 -1.616312 -0.391638 H 0.836967 -0.899409 0.374106 H 1.098086 -2.619798 -0.203428 H 0.980382 -1.263648 -1.322210 Methylamine-30water-NPT-pos-1_00805 FINAL SINGLE POINT ENERGY -95.740193095017 Magnitude (Debye) : 1.40437 N -0.889437 -1.874625 -0.239432 H -1.449285 -1.024375 -0.395058 H -1.098211 -2.561417 -0.947659 C 0.596798 -1.620459 -0.390426 H 0.840556 -0.893888 0.377723 H 1.092614 -2.618060 -0.191966 H 0.979335 -1.252081 -1.308916 Methylamine-30water-NPT-pos-1_00806 FINAL SINGLE POINT ENERGY -95.741019326188 Magnitude (Debye) : 1.39175 N -0.882168 -1.883037 -0.248349 H -1.444664 -1.025373 -0.356166 H -1.087397 -2.542979 -0.995661 C 0.602860 -1.625700 -0.387903 H 0.847176 -0.888570 0.383259 H 1.083641 -2.605606 -0.181049 H 0.975514 -1.237856 -1.306461 Methylamine-30water-NPT-pos-1_00807 FINAL SINGLE POINT ENERGY -95.741711580558 Magnitude (Debye) : 1.37025 N -0.874166 -1.891054 -0.257645 H -1.434377 -1.031451 -0.319092 H -1.079951 -2.522325 -1.042321 C 0.608091 -1.631425 -0.384044 H 0.855718 -0.885399 0.389084 H 1.074122 -2.586656 -0.170725 H 0.969205 -1.222157 -1.313699 Methylamine-30water-NPT-pos-1_00808 FINAL SINGLE POINT ENERGY -95.741519798213 Magnitude (Debye) : 1.34587 N -0.865510 -1.898875 -0.267445 H -1.419157 -1.041651 -0.284663 H -1.075175 -2.497123 -1.084692 C 0.612380 -1.636782 -0.379160 H 0.865038 -0.885821 0.393716 H 1.068080 -2.567873 -0.160580 H 0.959815 -1.207355 -1.326376 Methylamine-30water-NPT-pos-1_00809 FINAL SINGLE POINT ENERGY -95.741106577125 Magnitude (Debye) : 1.32624 N -0.856237 -1.906712 -0.277789 H -1.400636 -1.053738 -0.253442 H -1.072376 -2.466279 -1.120734 C 0.615633 -1.640918 -0.373745 H 0.874141 -0.890365 0.396328 H 1.069686 -2.556554 -0.150002 H 0.946722 -1.196216 -1.339180 Methylamine-30water-NPT-pos-1_00810 FINAL SINGLE POINT ENERGY -95.741634471165 Magnitude (Debye) : 1.31883 N -0.846368 -1.914724 -0.288603 H -1.380857 -1.064923 -0.225559 H -1.071046 -2.430193 -1.149993 C 0.617851 -1.643346 -0.368281 H 0.882309 -0.898513 0.397017 H 1.081527 -2.557158 -0.138899 H 0.929928 -1.191045 -1.347636 Methylamine-30water-NPT-pos-1_00811 FINAL SINGLE POINT ENERGY -95.742831984476 Magnitude (Debye) : 1.32930 N -0.835947 -1.922961 -0.299680 H -1.361545 -1.072974 -0.200752 H -1.070953 -2.390535 -1.173844 C 0.619232 -1.644209 -0.363101 H 0.889168 -0.908824 0.396814 H 1.103121 -2.568489 -0.128358 H 0.910268 -1.193155 -1.349138 Methylamine-30water-NPT-pos-1_00812 FINAL SINGLE POINT ENERGY -95.743377068243 Magnitude (Debye) : 1.35884 N -0.825087 -1.931335 -0.310704 H -1.343478 -1.077232 -0.178625 H -1.072121 -2.349651 -1.195177 C 0.620142 -1.644188 -0.358346 H 0.894655 -0.919295 0.397411 H 1.131212 -2.584640 -0.120378 H 0.889335 -1.202611 -1.343332 Methylamine-30water-NPT-pos-1_00813 FINAL SINGLE POINT ENERGY -95.742663558770 Magnitude (Debye) : 1.40206 N -0.813994 -1.939646 -0.321314 H -1.326372 -1.078867 -0.158932 H -1.074613 -2.309692 -1.217334 C 0.620992 -1.644153 -0.353993 H 0.898862 -0.927923 0.400594 H 1.161474 -2.598541 -0.116905 H 0.869292 -1.218172 -1.332147 Methylamine-30water-NPT-pos-1_00814 FINAL SINGLE POINT ENERGY -95.741187550433 Magnitude (Debye) : 1.44848 N -0.802951 -1.947676 -0.331227 H -1.309336 -1.080178 -0.141671 H -1.078123 -2.271796 -1.242456 C 0.622133 -1.644854 -0.349863 H 0.901784 -0.933358 0.407508 H 1.190031 -2.604723 -0.119088 H 0.852629 -1.237414 -1.319495 Methylamine-30water-NPT-pos-1_00815 FINAL SINGLE POINT ENERGY -95.739805046396 Magnitude (Debye) : 1.48738 N -0.792292 -1.955282 -0.340344 H -1.291537 -1.083484 -0.126952 H -1.081618 -2.235867 -1.270227 C 0.623838 -1.646761 -0.345661 H 0.903129 -0.935353 0.418081 H 1.214180 -2.600343 -0.127063 H 0.841787 -1.257208 -1.310293 Methylamine-30water-NPT-pos-1_00816 FINAL SINGLE POINT ENERGY -95.739092598369 Magnitude (Debye) : 1.51222 N -0.782355 -1.962431 -0.348762 H -1.272688 -1.090235 -0.114748 H -1.083421 -2.201101 -1.298081 C 0.626316 -1.650000 -0.341122 H 0.902318 -0.934754 0.430966 H 1.232650 -2.585292 -0.140025 H 0.838631 -1.274592 -1.308553 Methylamine-30water-NPT-pos-1_00817 FINAL SINGLE POINT ENERGY -95.738896951792 Magnitude (Debye) : 1.52237 N -0.773419 -1.969186 -0.356688 H -1.253254 -1.100586 -0.104695 H -1.081725 -2.166792 -1.322638 C 0.629722 -1.654340 -0.336200 H 0.898696 -0.933024 0.444026 H 1.245744 -2.562086 -0.156396 H 0.843923 -1.287694 -1.315214 Methylamine-30water-NPT-pos-1_00818 FINAL SINGLE POINT ENERGY -95.738420477469 Magnitude (Debye) : 1.52256 N -0.765642 -1.975672 -0.364333 H -1.234389 -1.113411 -0.096020 H -1.075182 -2.132807 -1.341263 C 0.634121 -1.659242 -0.331174 H 0.891801 -0.931640 0.455072 H 1.255447 -2.535660 -0.174034 H 0.857168 -1.296045 -1.327424 Methylamine-30water-NPT-pos-1_00819 FINAL SINGLE POINT ENERGY -95.737303153513 Magnitude (Debye) : 1.52113 N -0.759050 -1.982031 -0.371840 H -1.217661 -1.126749 -0.087624 H -1.063284 -2.099652 -1.353030 C 0.639455 -1.663998 -0.326541 H 0.881575 -0.931633 0.462507 H 1.265211 -2.512695 -0.190547 H 0.876899 -1.300131 -1.339997 Methylamine-30water-NPT-pos-1_00820 FINAL SINGLE POINT ENERGY -95.736320979235 Magnitude (Debye) : 1.52711 N -0.753547 -1.988383 -0.379241 H -1.204561 -1.138639 -0.078358 H -1.046475 -2.068268 -1.359058 C 0.645569 -1.667955 -0.322829 H 0.868453 -0.933371 0.465717 H 1.278830 -2.499771 -0.203759 H 0.901190 -1.300741 -1.347691 Methylamine-30water-NPT-pos-1_00821 FINAL SINGLE POINT ENERGY -95.736381045904 Magnitude (Debye) : 1.54685 N -0.748966 -1.994772 -0.386449 H -1.195966 -1.148114 -0.067409 H -1.026029 -2.039684 -1.362320 C 0.652362 -1.670792 -0.320434 H 0.853344 -0.936559 0.465194 H 1.298304 -2.500474 -0.212202 H 0.928105 -1.298558 -1.346786 Methylamine-30water-NPT-pos-1_00822 FINAL SINGLE POINT ENERGY -95.737169891286 Magnitude (Debye) : 1.58101 N -0.745109 -2.001142 -0.393291 H -1.191823 -1.155792 -0.054642 H -1.003719 -2.014675 -1.366751 C 0.659898 -1.672663 -0.319549 H 0.837518 -0.940373 0.462415 H 1.322208 -2.513479 -0.215285 H 0.955996 -1.293996 -1.335732 Methylamine-30water-NPT-pos-1_00823 FINAL SINGLE POINT ENERGY -95.737782351031 Magnitude (Debye) : 1.62367 N -0.741786 -2.007353 -0.399613 H -1.191275 -1.163613 -0.040649 H -0.981292 -1.993553 -1.375652 C 0.668361 -1.674076 -0.320148 H 0.822376 -0.943772 0.459464 H 1.346379 -2.533617 -0.213077 H 0.983722 -1.287131 -1.315273 Methylamine-30water-NPT-pos-1_00824 FINAL SINGLE POINT ENERGY -95.737834914966 Magnitude (Debye) : 1.66431 N -0.738832 -2.013232 -0.405407 H -1.193113 -1.173927 -0.026488 H -0.959989 -1.976214 -1.390006 C 0.677889 -1.675629 -0.321978 H 0.809191 -0.945956 0.458414 H 1.366102 -2.554689 -0.206020 H 1.010799 -1.277647 -1.288313 Methylamine-30water-NPT-pos-1_00825 FINAL SINGLE POINT ENERGY -95.737551067083 Magnitude (Debye) : 1.69203 N -0.736094 -2.018647 -0.410880 H -1.196249 -1.188523 -0.013251 H -0.940434 -1.962397 -1.407932 C 0.688466 -1.677802 -0.324568 H 0.798895 -0.946853 0.460660 H 1.377821 -2.571618 -0.194768 H 1.037445 -1.264862 -1.259431 Methylamine-30water-NPT-pos-1_00826 FINAL SINGLE POINT ENERGY -95.737457296904 Magnitude (Debye) : 1.69967 N -0.733406 -2.023540 -0.416388 H -1.200043 -1.208004 -0.001686 H -0.922902 -1.951887 -1.425732 C 0.699908 -1.680860 -0.327306 H 0.792004 -0.947340 0.466499 H 1.379791 -2.581324 -0.180109 H 1.064360 -1.247970 -1.233732 Methylamine-30water-NPT-pos-1_00827 FINAL SINGLE POINT ENERGY -95.737986499802 Magnitude (Debye) : 1.68603 N -0.730565 -2.027946 -0.422313 H -1.204405 -1.231640 0.008022 H -0.907640 -1.944559 -1.439673 C 0.711913 -1.684804 -0.329609 H 0.788668 -0.948994 0.475180 H 1.372148 -2.582924 -0.162903 H 1.092138 -1.226670 -1.215027 Methylamine-30water-NPT-pos-1_00828 FINAL SINGLE POINT ENERGY -95.738893202312 Magnitude (Debye) : 1.65551 N -0.727332 -2.031970 -0.428957 H -1.209732 -1.257638 0.016256 H -0.895038 -1.940293 -1.447400 C 0.724131 -1.689342 -0.331109 H 0.788784 -0.953522 0.485355 H 1.356840 -2.577791 -0.143964 H 1.120561 -1.201923 -1.204222 Methylamine-30water-NPT-pos-1_00829 FINAL SINGLE POINT ENERGY -95.739310666898 Magnitude (Debye) : 1.61592 N -0.723462 -2.035761 -0.436462 H -1.216620 -1.283792 0.023718 H -0.885642 -1.938897 -1.448672 C 0.736193 -1.693919 -0.331727 H 0.792077 -0.962172 0.495641 H 1.337478 -2.569529 -0.123899 H 1.148377 -1.176210 -1.199203 Methylamine-30water-NPT-pos-1_00830 FINAL SINGLE POINT ENERGY -95.738824031940 Magnitude (Debye) : 1.57551 N -0.718737 -2.039453 -0.444769 H -1.225430 -1.308331 0.031011 H -0.880086 -1.940038 -1.445517 C 0.747723 -1.697834 -0.331612 H 0.798153 -0.975350 0.505084 H 1.318789 -2.563461 -0.102992 H 1.173780 -1.152919 -1.196279 Methylamine-30water-NPT-pos-1_00831 FINAL SINGLE POINT ENERGY -95.738093126967 Magnitude (Debye) : 1.54014 N -0.713005 -2.043112 -0.453623 H -1.235850 -1.330583 0.038210 H -0.878998 -1.943219 -1.441764 C 0.758378 -1.700468 -0.331000 H 0.806528 -0.992492 0.513445 H 1.305295 -2.564921 -0.081397 H 1.195146 -1.135352 -1.191926 Methylamine-30water-NPT-pos-1_00832 FINAL SINGLE POINT ENERGY -95.738042744834 Magnitude (Debye) : 1.51198 N -0.706197 -2.046720 -0.462657 H -1.246780 -1.351058 0.044707 H -0.882821 -1.947848 -1.441731 C 0.767944 -1.701558 -0.330071 H 0.816665 -1.012184 0.521260 H 1.299491 -2.576536 -0.059768 H 1.211536 -1.125908 -1.183899 Methylamine-30water-NPT-pos-1_00833 FINAL SINGLE POINT ENERGY -95.738624623157 Magnitude (Debye) : 1.48998 N -0.698323 -2.050192 -0.471563 H -1.256616 -1.370917 0.049475 H -0.891515 -1.953392 -1.448182 C 0.776395 -1.701342 -0.328854 H 0.828014 -1.032497 0.529663 H 1.300921 -2.596502 -0.039819 H 1.222918 -1.125637 -1.171686 Methylamine-30water-NPT-pos-1_00834 FINAL SINGLE POINT ENERGY -95.739025188730 Magnitude (Debye) : 1.47088 N -0.689474 -2.053434 -0.480249 H -1.263790 -1.391249 0.051552 H -0.904220 -1.959547 -1.460702 C 0.783809 -1.700460 -0.327202 H 0.840036 -1.051481 0.539952 H 1.307050 -2.619702 -0.024054 H 1.230209 -1.134051 -1.156585 Methylamine-30water-NPT-pos-1_00835 FINAL SINGLE POINT ENERGY -95.738797760167 Magnitude (Debye) : 1.45003 N -0.679798 -2.056387 -0.488860 H -1.267252 -1.412534 0.050501 H -0.919171 -1.966249 -1.475901 C 0.790253 -1.699688 -0.324827 H 0.852210 -1.067687 0.552965 H 1.314914 -2.640385 -0.014881 H 1.235203 -1.149168 -1.141521 Methylamine-30water-NPT-pos-1_00836 FINAL SINGLE POINT ENERGY -95.738368134838 Magnitude (Debye) : 1.42278 N -0.669463 -2.059059 -0.497655 H -1.266741 -1.434438 0.046629 H -0.934025 -1.973536 -1.489288 C 0.795725 -1.699713 -0.321370 H 0.864022 -1.080506 0.568554 H 1.322210 -2.654186 -0.013859 H 1.240252 -1.167912 -1.130404 Methylamine-30water-NPT-pos-1_00837 FINAL SINGLE POINT ENERGY -95.738614963612 Magnitude (Debye) : 1.38620 N -0.658616 -2.061520 -0.506859 H -1.262806 -1.455922 0.040968 H -0.946398 -1.981404 -1.497299 C 0.800190 -1.700984 -0.316517 H 0.874962 -1.090156 0.585447 H 1.327674 -2.658934 -0.021413 H 1.247556 -1.187056 -1.126780 Methylamine-30water-NPT-pos-1_00838 FINAL SINGLE POINT ENERGY -95.739821745765 Magnitude (Debye) : 1.34012 N -0.647367 -2.063883 -0.516563 H -1.256563 -1.475589 0.034991 H -0.954379 -1.989743 -1.498525 C 0.803661 -1.703616 -0.310172 H 0.884549 -1.097372 0.601622 H 1.331143 -2.654824 -0.036824 H 1.258150 -1.204435 -1.132018 Methylamine-30water-NPT-pos-1_00839 FINAL SINGLE POINT ENERGY -95.741108131719 Magnitude (Debye) : 1.28762 N -0.635794 -2.066265 -0.526667 H -1.249232 -1.492196 0.030132 H -0.956876 -1.998322 -1.494126 C 0.806243 -1.707379 -0.302583 H 0.892384 -1.102994 0.614954 H 1.333552 -2.644357 -0.058369 H 1.271289 -1.219577 -1.144278 Methylamine-30water-NPT-pos-1_00840 FINAL SINGLE POINT ENERGY -95.741286405707 Magnitude (Debye) : 1.23498 N -0.623960 -2.068754 -0.536870 H -1.241610 -1.505157 0.027252 H -0.953798 -2.006795 -1.487648 C 0.808106 -1.711785 -0.294301 H 0.898196 -1.107665 0.623852 H 1.336831 -2.632022 -0.083571 H 1.284825 -1.233199 -1.159250 Methylamine-30water-NPT-pos-1_00841 FINAL SINGLE POINT ENERGY -95.740258431728 Magnitude (Debye) : 1.19051 N -0.611941 -2.071380 -0.546711 H -1.233765 -1.514774 0.026311 H -0.945920 -2.014727 -1.484095 C 0.809413 -1.716268 -0.286016 H 0.901879 -1.111669 0.627662 H 1.343457 -2.623302 -0.109655 H 1.296225 -1.246156 -1.172027 Methylamine-30water-NPT-pos-1_00842 FINAL SINGLE POINT ENERGY -95.739118877434 Magnitude (Debye) : 1.16200 N -0.599847 -2.074119 -0.555717 H -1.225152 -1.522052 0.026425 H -0.934312 -2.021671 -1.488035 C 0.810326 -1.720404 -0.278381 H 0.903511 -1.114902 0.626822 H 1.355403 -2.622669 -0.134149 H 1.303465 -1.258735 -1.178711 Methylamine-30water-NPT-pos-1_00843 FINAL SINGLE POINT ENERGY -95.738657619293 Magnitude (Debye) : 1.15425 N -0.587859 -2.076926 -0.563600 H -1.215083 -1.528220 0.026269 H -0.919466 -2.027274 -1.501276 C 0.811075 -1.724110 -0.271902 H 0.903347 -1.116970 0.622759 H 1.372852 -2.631379 -0.155299 H 1.305488 -1.270474 -1.177197 Methylamine-30water-NPT-pos-1_00844 FINAL SINGLE POINT ENERGY -95.738474128225 Magnitude (Debye) : 1.16724 N -0.576215 -2.079784 -0.570373 H -1.203230 -1.534234 0.024578 H -0.900848 -2.031332 -1.521742 C 0.811982 -1.727678 -0.266900 H 0.901769 -1.117384 0.617524 H 1.393765 -2.646884 -0.172005 H 1.302343 -1.280261 -1.167386 Methylamine-30water-NPT-pos-1_00845 FINAL SINGLE POINT ENERGY -95.737950512276 Magnitude (Debye) : 1.19533 N -0.565157 -2.082720 -0.576298 H -1.189931 -1.540458 0.020544 H -0.877339 -2.033763 -1.544623 C 0.813402 -1.731610 -0.263484 H 0.899184 -1.115870 0.613192 H 1.414786 -2.664431 -0.183529 H 1.295178 -1.286502 -1.151110 Methylamine-30water-NPT-pos-1_00846 FINAL SINGLE POINT ENERGY -95.737220617056 Magnitude (Debye) : 1.22858 N -0.554859 -2.085814 -0.581726 H -1.176220 -1.546578 0.013986 H -0.848101 -2.034568 -1.564748 C 0.815613 -1.736388 -0.261533 H 0.895912 -1.112703 0.611190 H 1.432619 -2.679243 -0.189365 H 1.286091 -1.287290 -1.131834 Methylamine-30water-NPT-pos-1_00847 FINAL SINGLE POINT ENERGY -95.736972027669 Magnitude (Debye) : 1.25657 N -0.545388 -2.089178 -0.586955 H -1.163608 -1.551738 0.005256 H -0.813183 -2.033808 -1.578511 C 0.818773 -1.742325 -0.260711 H 0.892116 -1.108887 0.611869 H 1.444941 -2.687873 -0.189291 H 1.277712 -1.280735 -1.113865 Methylamine-30water-NPT-pos-1_00848 FINAL SINGLE POINT ENERGY -95.737725143816 Magnitude (Debye) : 1.27294 N -0.536714 -2.092937 -0.592141 H -1.153647 -1.554880 -0.005077 H -0.773660 -2.031583 -1.584863 C 0.822947 -1.749479 -0.260587 H 0.887831 -1.106011 0.614567 H 1.450779 -2.688695 -0.183458 H 1.272405 -1.265595 -1.100895 Methylamine-30water-NPT-pos-1_00849 FINAL SINGLE POINT ENERGY -95.739157940865 Magnitude (Debye) : 1.27786 N -0.528755 -2.097201 -0.597250 H -1.147404 -1.555189 -0.016665 H -0.731450 -2.027999 -1.585533 C 0.828148 -1.757614 -0.260812 H 0.883047 -1.105834 0.618065 H 1.450621 -2.682037 -0.172390 H 1.271342 -1.242131 -1.094298 Methylamine-30water-NPT-pos-1_00850 FINAL SINGLE POINT ENERGY -95.740177311260 Magnitude (Debye) : 1.27751 N -0.521419 -2.102027 -0.602070 H -1.145057 -1.552450 -0.029696 H -0.688900 -2.023135 -1.584503 C 0.834350 -1.766182 -0.261235 H 0.877778 -1.109781 0.621173 H 1.446445 -2.670216 -0.156898 H 1.274130 -1.212607 -1.092458 Methylamine-30water-NPT-pos-1_00851 FINAL SINGLE POINT ENERGY -95.740040841495 Magnitude (Debye) : 1.28100 N -0.514639 -2.107412 -0.606312 H -1.145846 -1.547123 -0.044883 H -0.648252 -2.017063 -1.586445 C 0.841443 -1.774406 -0.261882 H 0.872096 -1.118574 0.623202 H 1.441558 -2.657367 -0.137916 H 1.279326 -1.180865 -1.091760 Methylamine-30water-NPT-pos-1_00852 FINAL SINGLE POINT ENERGY -95.739194078059 Magnitude (Debye) : 1.29629 N -0.508390 -2.113301 -0.609805 H -1.148391 -1.540092 -0.063129 H -0.611141 -2.009981 -1.594306 C 0.849215 -1.781458 -0.262853 H 0.866119 -1.132064 0.624233 H 1.439922 -2.648558 -0.116360 H 1.285340 -1.151235 -1.088364 Methylamine-30water-NPT-pos-1_00853 FINAL SINGLE POINT ENERGY -95.738616847470 Magnitude (Debye) : 1.32726 N -0.502668 -2.119612 -0.612645 H -1.151174 -1.532281 -0.085083 H -0.578475 -2.002423 -1.607498 C 0.857422 -1.786724 -0.264228 H 0.859998 -1.149286 0.625162 H 1.444704 -2.647815 -0.093201 H 1.291073 -1.127473 -1.079513 Methylamine-30water-NPT-pos-1_00854 FINAL SINGLE POINT ENERGY -95.738680659094 Magnitude (Debye) : 1.37306 N -0.497447 -2.126245 -0.615183 H -1.152936 -1.524337 -0.110832 H -0.550687 -1.995341 -1.622334 C 0.865921 -1.790027 -0.265979 H 0.853890 -1.168719 0.627494 H 1.456677 -2.655886 -0.069792 H 1.296170 -1.112074 -1.064121 Methylamine-30water-NPT-pos-1_00855 FINAL SINGLE POINT ENERGY -95.738960716953 Magnitude (Debye) : 1.42868 N -0.492649 -2.133106 -0.617865 H -1.152897 -1.516493 -0.139805 H -0.528005 -1.989945 -1.634274 C 0.874699 -1.791667 -0.267915 H 0.847952 -1.188712 0.632881 H 1.473856 -2.669744 -0.048097 H 1.301052 -1.105892 -1.042905 Methylamine-30water-NPT-pos-1_00856 FINAL SINGLE POINT ENERGY -95.739000546475 Magnitude (Debye) : 1.48608 N -0.488150 -2.140113 -0.621058 H -1.150784 -1.508601 -0.170867 H -0.510522 -1.987443 -1.640117 C 0.883785 -1.792252 -0.269660 H 0.842352 -1.207965 0.642456 H 1.492731 -2.684371 -0.030410 H 1.306886 -1.107943 -1.018310 Methylamine-30water-NPT-pos-1_00857 FINAL SINGLE POINT ENERGY -95.738758902694 Magnitude (Debye) : 1.53638 N -0.483797 -2.147204 -0.624949 H -1.146714 -1.500299 -0.202547 H -0.498113 -1.988834 -1.639176 C 0.893131 -1.792476 -0.270676 H 0.837308 -1.225854 0.656269 H 1.509872 -2.695056 -0.018770 H 1.315485 -1.115434 -0.994219 Methylamine-30water-NPT-pos-1_00858 FINAL SINGLE POINT ENERGY -95.738580569557 Magnitude (Debye) : 1.57252 N -0.479436 -2.154328 -0.629505 H -1.140979 -1.491274 -0.233293 H -0.490379 -1.994783 -1.633531 C 0.902564 -1.792952 -0.270362 H 0.833125 -1.242433 0.673102 H 1.522902 -2.698790 -0.014505 H 1.328953 -1.124365 -0.975131 Methylamine-30water-NPT-pos-1_00859 FINAL SINGLE POINT ENERGY -95.739026499052 Magnitude (Debye) : 1.59080 N -0.474935 -2.161428 -0.634494 H -1.133809 -1.481499 -0.261711 H -0.486649 -2.005584 -1.627504 C 0.911823 -1.794070 -0.268226 H 0.830189 -1.258121 0.690827 H 1.530845 -2.694765 -0.018042 H 1.348842 -1.130995 -0.964579 Methylamine-30water-NPT-pos-1_00860 FINAL SINGLE POINT ENERGY -95.740176548074 Magnitude (Debye) : 1.59083 N -0.470191 -2.168418 -0.639576 H -1.125221 -1.471356 -0.286769 H -0.486040 -2.021263 -1.626194 C 0.920656 -1.795866 -0.264095 H 0.828916 -1.273308 0.707088 H 1.534212 -2.684461 -0.028883 H 1.375048 -1.133665 -0.963341 Methylamine-30water-NPT-pos-1_00861 FINAL SINGLE POINT ENERGY -95.741326446143 Magnitude (Debye) : 1.57508 N -0.465133 -2.175172 -0.644465 H -1.115020 -1.461587 -0.307912 H -0.487550 -2.041840 -1.633130 C 0.928867 -1.797998 -0.258208 H 0.829667 -1.288071 0.719997 H 1.534970 -2.671526 -0.045705 H 1.405355 -1.133479 -0.968897 Methylamine-30water-NPT-pos-1_00862 FINAL SINGLE POINT ENERGY -95.741751128651 Magnitude (Debye) : 1.54879 N -0.459711 -2.181530 -0.649081 H -1.102973 -1.453082 -0.325082 H -0.490123 -2.067505 -1.648198 C 0.936310 -1.799901 -0.251124 H 0.832674 -1.302092 0.728635 H 1.536194 -2.661184 -0.066632 H 1.436155 -1.133158 -0.976758 Methylamine-30water-NPT-pos-1_00863 FINAL SINGLE POINT ENERGY -95.741591761062 Magnitude (Debye) : 1.51915 N -0.453892 -2.187335 -0.653562 H -1.089027 -1.446600 -0.338638 H -0.492677 -2.098469 -1.667550 C 0.942888 -1.801062 -0.243528 H 0.838002 -1.314718 0.733279 H 1.541040 -2.658658 -0.089728 H 1.463728 -1.135341 -0.982396 Methylamine-30water-NPT-pos-1_00864 FINAL SINGLE POINT ENERGY -95.741526068646 Magnitude (Debye) : 1.49330 N -0.447645 -2.192479 -0.658140 H -1.073484 -1.442543 -0.349226 H -0.494168 -2.134596 -1.685605 C 0.948616 -1.801286 -0.236073 H 0.845556 -1.325115 0.735335 H 1.551090 -2.666730 -0.113539 H 1.485183 -1.141542 -0.982541 Methylamine-30water-NPT-pos-1_00865 FINAL SINGLE POINT ENERGY -95.741717928107 Magnitude (Debye) : 1.47551 N -0.440929 -2.196924 -0.662978 H -1.057060 -1.440838 -0.357647 H -0.493697 -2.175201 -1.697447 C 0.953689 -1.800841 -0.229283 H 0.855130 -1.332506 0.736940 H 1.565194 -2.684065 -0.137178 H 1.498891 -1.151871 -0.975671 Methylamine-30water-NPT-pos-1_00866 FINAL SINGLE POINT ENERGY -95.741755084247 Magnitude (Debye) : 1.46488 N -0.433694 -2.200699 -0.668082 H -1.040821 -1.440998 -0.364742 H -0.490600 -2.219146 -1.700399 C 0.958410 -1.800347 -0.223511 H 0.866462 -1.336477 0.740238 H 1.580051 -2.705996 -0.159922 H 1.504626 -1.165083 -0.962107 Methylamine-30water-NPT-pos-1_00867 FINAL SINGLE POINT ENERGY -95.741266207771 Magnitude (Debye) : 1.45521 N -0.425882 -2.203871 -0.673267 H -1.026000 -1.442306 -0.371335 H -0.484505 -2.265127 -1.694637 C 0.963037 -1.800541 -0.218898 H 0.879282 -1.337288 0.746518 H 1.591914 -2.726942 -0.180861 H 1.503591 -1.178709 -0.943962 Methylamine-30water-NPT-pos-1_00868 FINAL SINGLE POINT ENERGY -95.740235475349 Magnitude (Debye) : 1.43756 N -0.417444 -2.206500 -0.678169 H -1.013748 -1.444096 -0.378242 H -0.475336 -2.311999 -1.683059 C 0.967670 -1.802063 -0.215337 H 0.893316 -1.336006 0.755639 H 1.597991 -2.742411 -0.198914 H 1.498257 -1.189297 -0.924851 Methylamine-30water-NPT-pos-1_00869 FINAL SINGLE POINT ENERGY -95.739216326782 Magnitude (Debye) : 1.40422 N -0.408361 -2.208611 -0.682323 H -1.004892 -1.446008 -0.386299 H -0.463257 -2.359007 -1.670323 C 0.972243 -1.805343 -0.212525 H 0.908242 -1.334325 0.766117 H 1.597049 -2.749898 -0.213056 H 1.491789 -1.193060 -0.909066 Methylamine-30water-NPT-pos-1_00870 FINAL SINGLE POINT ENERGY -95.739094997841 Magnitude (Debye) : 1.35188 N -0.398656 -2.210190 -0.685300 H -0.999780 -1.448081 -0.396384 H -0.448552 -2.405761 -1.660881 C 0.976610 -1.810504 -0.210131 H 0.923639 -1.334126 0.775804 H 1.589531 -2.749123 -0.222540 H 1.486850 -1.187170 -0.899963 Methylamine-30water-NPT-pos-1_00871 FINAL SINGLE POINT ENERGY -95.739886462458 Magnitude (Debye) : 1.28275 N -0.388405 -2.211228 -0.686881 H -0.998275 -1.450655 -0.409370 H -0.431485 -2.451792 -1.656624 C 0.980655 -1.817279 -0.207994 H 0.938982 -1.336999 0.782721 H 1.577524 -2.742039 -0.227057 H 1.484331 -1.171266 -0.898244 Methylamine-30water-NPT-pos-1_00872 FINAL SINGLE POINT ENERGY -95.740441144627 Magnitude (Debye) : 1.20385 N -0.377727 -2.211784 -0.687139 H -0.999861 -1.454169 -0.426024 H -0.412241 -2.496045 -1.655818 C 0.984328 -1.825009 -0.206201 H 0.953659 -1.343891 0.785694 H 1.564599 -2.732698 -0.226820 H 1.483119 -1.147961 -0.901591 Methylamine-30water-NPT-pos-1_00873 FINAL SINGLE POINT ENERGY -95.740080005969 Magnitude (Debye) : 1.12556 N -0.366763 -2.212001 -0.686347 H -1.003768 -1.458961 -0.446884 H -0.391008 -2.536843 -1.654339 C 0.987597 -1.832806 -0.205007 H 0.967034 -1.354956 0.784699 H 1.555242 -2.726522 -0.222546 H 1.481152 -1.121788 -0.906050 Methylamine-30water-NPT-pos-1_00874 FINAL SINGLE POINT ENERGY -95.739620770256 Magnitude (Debye) : 1.05924 N -0.355657 -2.212080 -0.684821 H -1.009085 -1.465147 -0.472159 H -0.368082 -2.572428 -1.648032 C 0.990450 -1.839839 -0.204696 H 0.978510 -1.369578 0.780918 H 1.553508 -2.728397 -0.215300 H 1.476689 -1.097538 -0.907841 Methylamine-30water-NPT-pos-1_00875 FINAL SINGLE POINT ENERGY -95.740071293991 Magnitude (Debye) : 1.01438 N -0.344544 -2.212225 -0.682790 H -1.014843 -1.472595 -0.501681 H -0.343883 -2.601649 -1.634539 C 0.992978 -1.845639 -0.205493 H 0.987607 -1.386586 0.776519 H 1.561190 -2.739995 -0.206285 H 1.468973 -1.079054 -0.904448 Methylamine-30water-NPT-pos-1_00876 FINAL SINGLE POINT ENERGY -95.741177121543 Magnitude (Debye) : 0.99597 N -0.333561 -2.212609 -0.680346 H -1.020065 -1.480943 -0.534906 H -0.318898 -2.624460 -1.614153 C 0.995443 -1.850220 -0.207498 H 0.994028 -1.404619 0.774079 H 1.576901 -2.758492 -0.196716 H 1.458331 -1.068649 -0.894951 Methylamine-30water-NPT-pos-1_00877 FINAL SINGLE POINT ENERGY -95.741926082461 Magnitude (Debye) : 1.00288 N -0.322852 -2.213341 -0.677442 H -1.023812 -1.489659 -0.570975 H -0.293576 -2.642115 -1.589838 C 0.998198 -1.853937 -0.210614 H 0.997669 -1.422572 0.775730 H 1.596993 -2.778125 -0.187794 H 1.446050 -1.066847 -0.880004 Methylamine-30water-NPT-pos-1_00878 FINAL SINGLE POINT ENERGY -95.741784772148 Magnitude (Debye) : 1.02855 N -0.312580 -2.214465 -0.673942 H -1.025222 -1.498083 -0.608838 H -0.268261 -2.656969 -1.566458 C 1.001557 -1.857243 -0.214491 H 0.998616 -1.439934 0.782297 H 1.617325 -2.792981 -0.180655 H 1.434231 -1.072241 -0.861708 Methylamine-30water-NPT-pos-1_00879 FINAL SINGLE POINT ENERGY -95.741026728656 Magnitude (Debye) : 1.06410 N -0.302920 -2.216005 -0.669729 H -1.023540 -1.505501 -0.647432 H -0.243178 -2.671680 -1.548990 C 1.005695 -1.860539 -0.218542 H 0.997124 -1.456831 0.792935 H 1.634582 -2.798903 -0.176258 H 1.425583 -1.081548 -0.843343 Methylamine-30water-NPT-pos-1_00880 FINAL SINGLE POINT ENERGY -95.740377760010 Magnitude (Debye) : 1.10190 N -0.294037 -2.218041 -0.664854 H -1.018135 -1.511207 -0.685834 H -0.218571 -2.687912 -1.540091 C 1.010629 -1.864109 -0.222042 H 0.993615 -1.473737 0.805484 H 1.646874 -2.794201 -0.175283 H 1.422979 -1.090214 -0.828711 Methylamine-30water-NPT-pos-1_00881 FINAL SINGLE POINT ENERGY -95.740314446676 Magnitude (Debye) : 1.13723 N -0.286051 -2.220767 -0.659616 H -1.008497 -1.514589 -0.723327 H -0.194896 -2.705430 -1.538656 C 1.016260 -1.868034 -0.224323 H 0.988686 -1.491057 0.817300 H 1.653980 -2.779767 -0.178078 H 1.428584 -1.093967 -0.820859 Methylamine-30water-NPT-pos-1_00882 FINAL SINGLE POINT ENERGY -95.740577603598 Magnitude (Debye) : 1.16804 N -0.279017 -2.224448 -0.654482 H -0.994254 -1.515198 -0.759393 H -0.172872 -2.722464 -1.540733 C 1.022447 -1.872075 -0.224979 H 0.983084 -1.508821 0.826091 H 1.657451 -2.758996 -0.184651 H 1.442814 -1.090868 -0.820609 Methylamine-30water-NPT-pos-1_00883 FINAL SINGLE POINT ENERGY -95.740544292997 Magnitude (Debye) : 1.19481 N -0.272919 -2.229321 -0.649922 H -0.975191 -1.512813 -0.793647 H -0.153311 -2.736936 -1.541803 C 1.029037 -1.875644 -0.223961 H 0.977649 -1.526573 0.830516 H 1.660479 -2.737392 -0.194729 H 1.463912 -1.082263 -0.826055 Methylamine-30water-NPT-pos-1_00884 FINAL SINGLE POINT ENERGY -95.740289660367 Magnitude (Debye) : 1.22131 N -0.267693 -2.235495 -0.646275 H -0.951298 -1.507467 -0.825751 H -0.136884 -2.747530 -1.538656 C 1.035879 -1.877983 -0.221505 H 0.973232 -1.543432 0.830507 H 1.667121 -2.721319 -0.207873 H 1.488606 -1.071714 -0.833584 Methylamine-30water-NPT-pos-1_00885 FINAL SINGLE POINT ENERGY -95.740593147507 Magnitude (Debye) : 1.25390 N -0.263236 -2.242921 -0.643699 H -0.922803 -1.499467 -0.855353 H -0.123923 -2.754225 -1.530290 C 1.042881 -1.878520 -0.218004 H 0.970618 -1.558278 0.827342 H 1.680490 -2.715526 -0.223605 H 1.513271 -1.063092 -0.839447 Methylamine-30water-NPT-pos-1_00886 FINAL SINGLE POINT ENERGY -95.741579080110 Magnitude (Debye) : 1.29873 N -0.259430 -2.251389 -0.642160 H -0.890178 -1.489379 -0.882086 H -0.114306 -2.758362 -1.518081 C 1.050124 -1.877160 -0.213900 H 0.970472 -1.569986 0.823410 H 1.700742 -2.720591 -0.241353 H 1.534799 -1.059259 -0.840815 Methylamine-30water-NPT-pos-1_00887 FINAL SINGLE POINT ENERGY -95.742440922927 Magnitude (Debye) : 1.35816 N -0.256148 -2.260549 -0.641454 H -0.854149 -1.477980 -0.905612 H -0.107449 -2.762381 -1.505381 C 1.057857 -1.874319 -0.209624 H 0.973286 -1.577687 0.821574 H 1.724756 -2.732683 -0.260220 H 1.551024 -1.061547 -0.836191 Methylamine-30water-NPT-pos-1_00888 FINAL SINGLE POINT ENERGY -95.742746984404 Magnitude (Debye) : 1.42877 N -0.253257 -2.269973 -0.641287 H -0.815697 -1.466205 -0.925695 H -0.102458 -2.769110 -1.496373 C 1.066357 -1.870704 -0.205507 H 0.979369 -1.581039 0.824165 H 1.747902 -2.745935 -0.278867 H 1.560910 -1.069615 -0.825524 Methylamine-30water-NPT-pos-1_00889 FINAL SINGLE POINT ENERGY -95.742723366620 Magnitude (Debye) : 1.50237 N -0.250601 -2.279253 -0.641404 H -0.776039 -1.455069 -0.942269 H -0.098467 -2.780610 -1.494148 C 1.075754 -1.867082 -0.201686 H 0.988852 -1.580397 0.831963 H 1.766096 -2.755051 -0.295691 H 1.564647 -1.081405 -0.810231 Methylamine-30water-NPT-pos-1_00890 FINAL SINGLE POINT ENERGY -95.742468483603 Magnitude (Debye) : 1.56926 N -0.247981 -2.288111 -0.641716 H -0.736602 -1.445552 -0.955479 H -0.094989 -2.797083 -1.498895 C 1.085957 -1.864158 -0.198040 H 1.001699 -1.576792 0.843798 H 1.776917 -2.756687 -0.309131 H 1.563647 -1.093220 -0.793118 Methylamine-30water-NPT-pos-1_00891 FINAL SINGLE POINT ENERGY -95.741869137097 Magnitude (Debye) : 1.62169 N -0.245164 -2.296430 -0.642326 H -0.698951 -1.438462 -0.965690 H -0.092015 -2.816741 -1.507677 C 1.096674 -1.862514 -0.194244 H 1.017669 -1.571668 0.857054 H 1.779933 -2.749846 -0.317953 H 1.560228 -1.100270 -0.777927 Methylamine-30water-NPT-pos-1_00892 FINAL SINGLE POINT ENERGY -95.741211221076 Magnitude (Debye) : 1.65540 N -0.241913 -2.304205 -0.643419 H -0.664686 -1.434305 -0.973450 H -0.089749 -2.836767 -1.516020 C 1.107492 -1.862495 -0.189929 H 1.036279 -1.566485 0.868735 H 1.776702 -2.735895 -0.321466 H 1.556699 -1.098122 -0.768163 Methylamine-30water-NPT-pos-1_00893 FINAL SINGLE POINT ENERGY -95.740784485740 Magnitude (Debye) : 1.66913 N -0.238016 -2.311459 -0.645127 H -0.635323 -1.433234 -0.979414 H -0.088293 -2.854561 -1.519908 C 1.117986 -1.864051 -0.184881 H 1.056791 -1.562376 0.876470 H 1.770665 -2.718449 -0.319698 H 1.554093 -1.084861 -0.765444 Methylamine-30water-NPT-pos-1_00894 FINAL SINGLE POINT ENERGY -95.740312832930 Magnitude (Debye) : 1.66392 N -0.233308 -2.318195 -0.647450 H -0.612158 -1.435088 -0.984276 H -0.087466 -2.868592 -1.517109 C 1.127799 -1.866673 -0.179165 H 1.078251 -1.559945 0.879165 H 1.766721 -2.702873 -0.313447 H 1.551601 -1.062450 -0.768572 Methylamine-30water-NPT-pos-1_00895 FINAL SINGLE POINT ENERGY -95.739691872410 Magnitude (Debye) : 1.64352 N -0.227678 -2.324362 -0.650225 H -0.596126 -1.439515 -0.988665 H -0.086762 -2.878756 -1.507708 C 1.136662 -1.869582 -0.173103 H 1.099569 -1.559217 0.877271 H 1.769996 -2.694754 -0.304053 H 1.547333 -1.035885 -0.774300 Methylamine-30water-NPT-pos-1_00896 FINAL SINGLE POINT ENERGY -95.739303217395 Magnitude (Debye) : 1.61425 N -0.221072 -2.329844 -0.653144 H -0.587709 -1.446134 -0.993062 H -0.085371 -2.886389 -1.494071 C 1.144450 -1.872128 -0.167172 H 1.119613 -1.559713 0.872687 H 1.783653 -2.697184 -0.292837 H 1.539602 -1.011019 -0.778985 Methylamine-30water-NPT-pos-1_00897 FINAL SINGLE POINT ENERGY -95.739192907090 Magnitude (Debye) : 1.58342 N -0.213486 -2.334467 -0.655804 H -0.586869 -1.454687 -0.997733 H -0.082299 -2.893911 -1.480198 C 1.151256 -1.874095 -0.161894 H 1.137327 -1.560664 0.868271 H 1.807088 -2.708615 -0.280588 H 1.527678 -0.992749 -0.779836 Methylamine-30water-NPT-pos-1_00898 FINAL SINGLE POINT ENERGY -95.739239824416 Magnitude (Debye) : 1.55716 N -0.204957 -2.338060 -0.657819 H -0.593044 -1.465129 -1.002712 H -0.076597 -2.903905 -1.470252 C 1.157342 -1.875686 -0.157714 H 1.151811 -1.561325 0.866907 H 1.836311 -2.723615 -0.267568 H 1.511915 -0.984099 -0.775430 Methylamine-30water-NPT-pos-1_00899 FINAL SINGLE POINT ENERGY -95.739591948884 Magnitude (Debye) : 1.53855 N -0.195548 -2.340570 -0.658964 H -0.605192 -1.477623 -1.007853 H -0.067678 -2.917721 -1.466524 C 1.162997 -1.877298 -0.154860 H 1.162346 -1.561339 0.870362 H 1.866081 -2.735756 -0.253904 H 1.493600 -0.985890 -0.765807 Methylamine-30water-NPT-pos-1_00900 FINAL SINGLE POINT ENERGY -95.740141887083 Magnitude (Debye) : 1.52680 N -0.185335 -2.342138 -0.659276 H -0.621873 -1.492439 -1.012878 H -0.055545 -2.934501 -1.468118 C 1.168407 -1.879322 -0.153250 H 1.168374 -1.560945 0.878492 H 1.891831 -2.740041 -0.239865 H 1.474766 -0.996619 -0.752438 Methylamine-30water-NPT-pos-1_00901 FINAL SINGLE POINT ENERGY -95.740420956909 Magnitude (Debye) : 1.51769 N -0.174409 -2.343084 -0.658994 H -0.641356 -1.509794 -1.017427 H -0.040708 -2.951532 -1.471590 C 1.173606 -1.882062 -0.152509 H 1.169485 -1.560885 0.889332 H 1.910629 -2.733923 -0.225919 H 1.457968 -1.012512 -0.738079 Methylamine-30water-NPT-pos-1_00902 FINAL SINGLE POINT ENERGY -95.740319987157 Magnitude (Debye) : 1.50546 N -0.162883 -2.343793 -0.658417 H -0.661779 -1.529691 -1.021082 H -0.023919 -2.965662 -1.472898 C 1.178471 -1.885702 -0.152074 H 1.165451 -1.562056 0.899975 H 1.921530 -2.717524 -0.212667 H 1.445935 -1.028087 -0.726317 Methylamine-30water-NPT-pos-1_00903 FINAL SINGLE POINT ENERGY -95.740261260982 Magnitude (Debye) : 1.48477 N -0.150895 -2.344630 -0.657784 H -0.681347 -1.551812 -1.023436 H -0.005912 -2.974635 -1.469144 C 1.182755 -1.890219 -0.151382 H 1.156291 -1.565125 0.907665 H 1.925757 -2.693595 -0.200760 H 1.440976 -1.037762 -0.720468 Methylamine-30water-NPT-pos-1_00904 FINAL SINGLE POINT ENERGY -95.740456561863 Magnitude (Debye) : 1.45208 N -0.138597 -2.345881 -0.657214 H -0.698532 -1.575456 -1.024152 H 0.012772 -2.977836 -1.459468 C 1.186137 -1.895245 -0.150073 H 1.142303 -1.570263 0.910583 H 1.926695 -2.667242 -0.190822 H 1.444244 -1.038363 -0.721971 Methylamine-30water-NPT-pos-1_00905 FINAL SINGLE POINT ENERGY -95.740526346953 Magnitude (Debye) : 1.40697 N -0.126153 -2.347720 -0.656689 H -0.712230 -1.599547 -1.023015 H 0.031906 -2.976473 -1.445256 C 1.188295 -1.900010 -0.148105 H 1.124054 -1.577059 0.908249 H 1.929257 -2.644928 -0.183360 H 1.455327 -1.030778 -0.729415 Methylamine-30water-NPT-pos-1_00906 FINAL SINGLE POINT ENERGY -95.740362767282 Magnitude (Debye) : 1.35366 N -0.113726 -2.350191 -0.656070 H -0.721835 -1.622732 -1.019969 H 0.051624 -2.973339 -1.429851 C 1.189026 -1.903598 -0.145715 H 1.102346 -1.584581 0.901603 H 1.937949 -2.632250 -0.178629 H 1.472548 -1.019107 -0.739235 Methylamine-30water-NPT-pos-1_00907 FINAL SINGLE POINT ENERGY -95.740225979899 Magnitude (Debye) : 1.30103 N -0.101475 -2.353262 -0.655164 H -0.727217 -1.643542 -1.015123 H 0.072327 -2.971975 -1.417573 C 1.188429 -1.905351 -0.143275 H 1.078156 -1.591568 0.892812 H 1.954050 -2.631175 -0.176485 H 1.493659 -1.008311 -0.747394 Methylamine-30water-NPT-pos-1_00908 FINAL SINGLE POINT ENERGY -95.740099311155 Magnitude (Debye) : 1.25973 N -0.089539 -2.356917 -0.653855 H -0.728614 -1.660627 -1.008756 H 0.094298 -2.975150 -1.411950 C 1.186967 -1.905102 -0.141151 H 1.052586 -1.596699 0.884725 H 1.974381 -2.639136 -0.176323 H 1.516434 -1.002350 -0.750700 Methylamine-30water-NPT-pos-1_00909 FINAL SINGLE POINT ENERGY -95.739871856980 Magnitude (Debye) : 1.23780 N -0.078016 -2.361267 -0.652224 H -0.726428 -1.673017 -1.001279 H 0.117220 -2.983282 -1.413865 C 1.185312 -1.903060 -0.139591 H 1.026815 -1.598917 0.879974 H 1.993092 -2.650965 -0.177149 H 1.538993 -1.003397 -0.747358 Methylamine-30water-NPT-pos-1_00910 FINAL SINGLE POINT ENERGY -95.739690121307 Magnitude (Debye) : 1.23754 N -0.066970 -2.366548 -0.650565 H -0.720998 -1.680330 -0.993156 H 0.140003 -2.994140 -1.421175 C 1.184091 -1.899588 -0.138637 H 1.002088 -1.597698 0.879953 H 2.004524 -2.661567 -0.177750 H 1.559976 -1.011710 -0.737057 Methylamine-30water-NPT-pos-1_00911 FINAL SINGLE POINT ENERGY -95.739798155048 Magnitude (Debye) : 1.25530 N -0.056449 -2.373008 -0.649268 H -0.712457 -1.682869 -0.984806 H 0.161129 -3.004166 -1.430159 C 1.183717 -1.895063 -0.138083 H 0.979715 -1.593164 0.884260 H 2.004997 -2.667479 -0.176858 H 1.578669 -1.025690 -0.720898 Methylamine-30water-NPT-pos-1_00912 FINAL SINGLE POINT ENERGY -95.740241028239 Magnitude (Debye) : 1.28350 N -0.046514 -2.380791 -0.648673 H -0.700749 -1.681557 -0.976567 H 0.179211 -3.010196 -1.437449 C 1.184328 -1.889836 -0.137510 H 0.960983 -1.585946 0.890973 H 1.993428 -2.667388 -0.173273 H 1.595130 -1.042040 -0.701264 Methylamine-30water-NPT-pos-1_00913 FINAL SINGLE POINT ENERGY -95.740763204386 Magnitude (Debye) : 1.31344 N -0.037243 -2.389864 -0.648978 H -0.685798 -1.677729 -0.968728 H 0.193429 -3.010550 -1.441274 C 1.185781 -1.884226 -0.136392 H 0.946970 -1.576876 0.897545 H 1.971388 -2.662191 -0.165970 H 1.610184 -1.056216 -0.681503 Methylamine-30water-NPT-pos-1_00914 FINAL SINGLE POINT ENERGY -95.741068378722 Magnitude (Debye) : 1.33775 N -0.028728 -2.400010 -0.650193 H -0.667734 -1.672830 -0.961579 H 0.203759 -3.005410 -1.441952 C 1.187703 -1.878458 -0.134233 H 0.938311 -1.566665 0.901744 H 1.942908 -2.654865 -0.154198 H 1.625063 -1.063532 -0.665166 Methylamine-30water-NPT-pos-1_00915 FINAL SINGLE POINT ENERGY -95.741131553991 Magnitude (Debye) : 1.35232 N -0.021058 -2.410843 -0.652143 H -0.647091 -1.668122 -0.955448 H 0.211025 -2.996686 -1.441835 C 1.189613 -1.872557 -0.130718 H 0.935031 -1.555677 0.902288 H 1.913838 -2.649923 -0.137530 H 1.640584 -1.060991 -0.654815 Methylamine-30water-NPT-pos-1_00916 FINAL SINGLE POINT ENERGY -95.741270130862 Magnitude (Debye) : 1.35753 N -0.014306 -2.421876 -0.654518 H -0.624881 -1.664466 -0.950707 H 0.216717 -2.987379 -1.444647 C 1.191117 -1.866329 -0.125819 H 0.936484 -1.543827 0.899124 H 1.890283 -2.651953 -0.115837 H 1.656317 -1.048876 -0.651024 Methylamine-30water-NPT-pos-1_00917 FINAL SINGLE POINT ENERGY -95.741712488588 Magnitude (Debye) : 1.35818 N -0.008494 -2.432646 -0.656983 H -0.602516 -1.662237 -0.947771 H 0.222503 -2.980316 -1.453951 C 1.192108 -1.859561 -0.119796 H 0.941404 -1.530605 0.893445 H 1.876202 -2.663132 -0.089289 H 1.670550 -1.030723 -0.652415 Methylamine-30water-NPT-pos-1_00918 FINAL SINGLE POINT ENERGY -95.741996739921 Magnitude (Debye) : 1.36171 N -0.003558 -2.442840 -0.659340 H -0.581609 -1.661403 -0.947080 H 0.229534 -2.976647 -1.471049 C 1.192828 -1.852293 -0.113083 H 0.948076 -1.515202 0.887423 H 1.871764 -2.681346 -0.058455 H 1.681100 -1.011676 -0.656636 Methylamine-30water-NPT-pos-1_00919 FINAL SINGLE POINT ENERGY -95.741442528376 Magnitude (Debye) : 1.37500 N 0.000662 -2.452346 -0.661610 H -0.563682 -1.661751 -0.949011 H 0.238041 -2.975239 -1.493827 C 1.193718 -1.844876 -0.106132 H 0.954612 -1.496758 0.883553 H 1.874028 -2.700934 -0.024423 H 1.686212 -0.996619 -0.661412 Methylamine-30water-NPT-pos-1_00920 FINAL SINGLE POINT ENERGY -95.740303855538 Magnitude (Debye) : 1.40154 N 0.004374 -2.461177 -0.663984 H -0.549865 -1.663182 -0.953752 H 0.247547 -2.973576 -1.517727 C 1.195176 -1.837803 -0.099282 H 0.959291 -1.474712 0.883652 H 1.879077 -2.715374 0.011308 H 1.685032 -0.989018 -0.665169 Methylamine-30water-NPT-pos-1_00921 FINAL SINGLE POINT ENERGY -95.739594020263 Magnitude (Debye) : 1.44031 N 0.007777 -2.469350 -0.666678 H -0.540694 -1.665932 -0.961173 H 0.257424 -2.969264 -1.537912 C 1.197398 -1.831515 -0.092665 H 0.960854 -1.449147 0.887904 H 1.883672 -2.719567 0.047114 H 1.677741 -0.990474 -0.667269 Methylamine-30water-NPT-pos-1_00922 FINAL SINGLE POINT ENERGY -95.739936920425 Magnitude (Debye) : 1.48670 N 0.011009 -2.476823 -0.669824 H -0.536090 -1.670580 -0.970784 H 0.267355 -2.961054 -1.551010 C 1.200324 -1.826305 -0.086191 H 0.958635 -1.420922 0.894606 H 1.885946 -2.710858 0.081520 H 1.665518 -1.000616 -0.668103 Methylamine-30water-NPT-pos-1_00923 FINAL SINGLE POINT ENERGY -95.740986536673 Magnitude (Debye) : 1.53428 N 0.014148 -2.483485 -0.673416 H -0.535511 -1.677818 -0.981784 H 0.277572 -2.949167 -1.555945 C 1.203654 -1.822309 -0.079605 H 0.952490 -1.391467 0.900831 H 1.885565 -2.689237 0.113397 H 1.650429 -1.017192 -0.669110 Methylamine-30water-NPT-pos-1_00924 FINAL SINGLE POINT ENERGY -95.741818955078 Magnitude (Debye) : 1.57641 N 0.017209 -2.489174 -0.677293 H -0.538195 -1.688117 -0.993192 H 0.288900 -2.935180 -1.554095 C 1.206881 -1.819505 -0.072601 H 0.942617 -1.362366 0.903509 H 1.883756 -2.657286 0.142159 H 1.635129 -1.036450 -0.672606 Methylamine-30water-NPT-pos-1_00925 FINAL SINGLE POINT ENERGY -95.741878557177 Magnitude (Debye) : 1.60727 N 0.020174 -2.493729 -0.681160 H -0.543397 -1.701443 -1.004029 H 0.302656 -2.921618 -1.548878 C 1.209364 -1.817686 -0.064956 H 0.929389 -1.334954 0.900340 H 1.883276 -2.619940 0.167926 H 1.622264 -1.054157 -0.681160 Methylamine-30water-NPT-pos-1_00926 FINAL SINGLE POINT ENERGY -95.741648154617 Magnitude (Debye) : 1.62260 N 0.023020 -2.497048 -0.684666 H -0.550533 -1.717140 -1.013496 H 0.320285 -2.911193 -1.544530 C 1.210441 -1.816422 -0.056666 H 0.913231 -1.310054 0.890291 H 1.887966 -2.583623 0.191528 H 1.613609 -1.067227 -0.696401 Methylamine-30water-NPT-pos-1_00927 FINAL SINGLE POINT ENERGY -95.742050460002 Magnitude (Debye) : 1.62108 N 0.025769 -2.499156 -0.687541 H -0.559222 -1.734031 -1.021116 H 0.342668 -2.905733 -1.544069 C 1.209618 -1.815143 -0.048020 H 0.894526 -1.287858 0.873738 H 1.901296 -2.554185 0.214007 H 1.609428 -1.075100 -0.717819 Methylamine-30water-NPT-pos-1_00928 FINAL SINGLE POINT ENERGY -95.742943484314 Magnitude (Debye) : 1.60577 N 0.028531 -2.500241 -0.689719 H -0.569195 -1.750698 -1.026764 H 0.369378 -2.905340 -1.547507 C 1.206762 -1.813378 -0.039538 H 0.873549 -1.267916 0.852388 H 1.924003 -2.534173 0.235660 H 1.608605 -1.079679 -0.742583 Methylamine-30water-NPT-pos-1_00929 FINAL SINGLE POINT ENERGY -95.743036252364 Magnitude (Debye) : 1.58364 N 0.031499 -2.500611 -0.691342 H -0.580122 -1.765867 -1.030577 H 0.398500 -2.908469 -1.551903 C 1.202165 -1.810959 -0.031798 H 0.850453 -1.249253 0.828948 H 1.952741 -2.521782 0.255411 H 1.609374 -1.083932 -0.766583 Methylamine-30water-NPT-pos-1_00930 FINAL SINGLE POINT ENERGY -95.741779037238 Magnitude (Debye) : 1.56271 N 0.034878 -2.500601 -0.692642 H -0.591416 -1.778746 -1.032782 H 0.427232 -2.912848 -1.553210 C 1.196378 -1.807982 -0.025299 H 0.825364 -1.230684 0.806486 H 1.981365 -2.512650 0.271302 H 1.610063 -1.090393 -0.785830 Methylamine-30water-NPT-pos-1_00931 FINAL SINGLE POINT ENERGY -95.740087867349 Magnitude (Debye) : 1.54888 N 0.038810 -2.500489 -0.693817 H -0.602141 -1.789173 -1.033541 H 0.452825 -2.916498 -1.548310 C 1.189956 -1.804620 -0.020383 H 0.798627 -1.211336 0.787518 H 2.003536 -2.502503 0.281575 H 1.609508 -1.100343 -0.797453 Methylamine-30water-NPT-pos-1_00932 FINAL SINGLE POINT ENERGY -95.739113516938 Magnitude (Debye) : 1.54431 N 0.043328 -2.500449 -0.694946 H -0.611113 -1.797526 -1.032894 H 0.473359 -2.918358 -1.536184 C 1.183270 -1.800975 -0.017184 H 0.771092 -1.191199 0.773229 H 2.014629 -2.488682 0.285434 H 1.607213 -1.113580 -0.800213 Methylamine-30water-NPT-pos-1_00933 FINAL SINGLE POINT ENERGY -95.738958156363 Magnitude (Debye) : 1.54725 N 0.048335 -2.500547 -0.695961 H -0.617157 -1.804429 -1.030849 H 0.488208 -2.918561 -1.518274 C 1.176429 -1.797021 -0.015609 H 0.744200 -1.171316 0.763301 H 2.012517 -2.470554 0.283321 H 1.603395 -1.128470 -0.794694 Methylamine-30water-NPT-pos-1_00934 FINAL SINGLE POINT ENERGY -95.738756067341 Magnitude (Debye) : 1.55285 N 0.053619 -2.500750 -0.696650 H -0.619446 -1.810407 -1.027530 H 0.498158 -2.918424 -1.498252 C 1.169275 -1.792620 -0.015385 H 0.719738 -1.153437 0.756433 H 1.997816 -2.449488 0.276903 H 1.598956 -1.142131 -0.783274 Methylamine-30water-NPT-pos-1_00935 FINAL SINGLE POINT ENERGY -95.737844507069 Magnitude (Debye) : 1.55471 N 0.058901 -2.500974 -0.696710 H -0.617782 -1.815628 -1.023324 H 0.505071 -2.920076 -1.481082 C 1.161432 -1.787567 -0.016159 H 0.699370 -1.139377 0.751140 H 1.973876 -2.428714 0.268916 H 1.595322 -1.150860 -0.769723 Methylamine-30water-NPT-pos-1_00936 FINAL SINGLE POINT ENERGY -95.736870956992 Magnitude (Debye) : 1.54691 N 0.063908 -2.501142 -0.695867 H -0.612717 -1.819802 -1.018943 H 0.510879 -2.925532 -1.471152 C 1.152414 -1.781608 -0.017617 H 0.684184 -1.130406 0.746408 H 1.946286 -2.412829 0.262758 H 1.594008 -1.151028 -0.758141 Methylamine-30water-NPT-pos-1_00937 FINAL SINGLE POINT ENERGY -95.737227865206 Magnitude (Debye) : 1.52612 N 0.068479 -2.501267 -0.694036 H -0.605452 -1.822307 -1.015351 H 0.516249 -2.935434 -1.470037 C 1.141842 -1.774482 -0.019601 H 0.674415 -1.126875 0.742050 H 1.921154 -2.406385 0.261632 H 1.595855 -1.140435 -0.751309 Methylamine-30water-NPT-pos-1_00938 FINAL SINGLE POINT ENERGY -95.739123520329 Magnitude (Debye) : 1.49342 N 0.072582 -2.501464 -0.691386 H -0.597480 -1.822535 -1.013564 H 0.520012 -2.948429 -1.475623 C 1.129739 -1.766039 -0.022138 H 0.669363 -1.128094 0.738821 H 1.902188 -2.411511 0.267291 H 1.600372 -1.119429 -0.749374 Methylamine-30water-NPT-pos-1_00939 FINAL SINGLE POINT ENERGY -95.741008470268 Magnitude (Debye) : 1.45498 N 0.076243 -2.501887 -0.688261 H -0.590096 -1.820350 -1.014347 H 0.519988 -2.961827 -1.483475 C 1.116679 -1.756369 -0.025353 H 0.667528 -1.132472 0.738292 H 1.888687 -2.426173 0.279173 H 1.605758 -1.090853 -0.749997 Methylamine-30water-NPT-pos-1_00940 FINAL SINGLE POINT ENERGY -95.741556404887 Magnitude (Debye) : 1.42020 N 0.079434 -2.502618 -0.685042 H -0.583988 -1.816395 -1.017947 H 0.514362 -2.972897 -1.489140 C 1.103596 -1.745801 -0.029346 H 0.666989 -1.137973 0.742388 H 1.876665 -2.444987 0.294797 H 1.609619 -1.058836 -0.749795 Methylamine-30water-NPT-pos-1_00941 FINAL SINGLE POINT ENERGY -95.741032883909 Magnitude (Debye) : 1.39743 N 0.082010 -2.503615 -0.682035 H -0.579181 -1.812053 -1.024018 H 0.502605 -2.979897 -1.489811 C 1.091420 -1.734742 -0.034097 H 0.665961 -1.142849 0.752542 H 1.861768 -2.461724 0.310994 H 1.609795 -1.027418 -0.745841 Methylamine-30water-NPT-pos-1_00942 FINAL SINGLE POINT ENERGY -95.740388109072 Magnitude (Debye) : 1.39012 N 0.083721 -2.504707 -0.679403 H -0.575343 -1.809021 -1.031752 H 0.485758 -2.982567 -1.485035 C 1.080815 -1.723510 -0.039403 H 0.663345 -1.146354 0.768762 H 1.841307 -2.471336 0.324973 H 1.604863 -0.999645 -0.736481 Methylamine-30water-NPT-pos-1_00943 FINAL SINGLE POINT ENERGY -95.740006697316 Magnitude (Debye) : 1.39641 N 0.084245 -2.505621 -0.677141 H -0.572240 -1.808742 -1.040162 H 0.466244 -2.982228 -1.476740 C 1.072077 -1.712274 -0.044866 H 0.658916 -1.148951 0.789205 H 1.814875 -2.470824 0.334861 H 1.594350 -0.977169 -0.721572 Methylamine-30water-NPT-pos-1_00944 FINAL SINGLE POINT ENERGY -95.739643955248 Magnitude (Debye) : 1.41123 N 0.083261 -2.506046 -0.675100 H -0.570086 -1.811953 -1.048366 H 0.447311 -2.981410 -1.468587 C 1.065155 -1.701079 -0.049957 H 0.653053 -1.151843 0.810664 H 1.784271 -2.459460 0.339912 H 1.578797 -0.960078 -0.702438 Methylamine-30water-NPT-pos-1_00945 FINAL SINGLE POINT ENERGY -95.739001327658 Magnitude (Debye) : 1.42852 N 0.080525 -2.505720 -0.673078 H -0.569674 -1.818487 -1.055794 H 0.432056 -2.982822 -1.464338 C 1.059696 -1.689915 -0.054126 H 0.646266 -1.156209 0.829614 H 1.753254 -2.438826 0.340596 H 1.559726 -0.946841 -0.681710 Methylamine-30water-NPT-pos-1_00946 FINAL SINGLE POINT ENERGY -95.738089700964 Magnitude (Debye) : 1.44231 N 0.075959 -2.504525 -0.670970 H -0.572251 -1.827376 -1.062260 H 0.422281 -2.987853 -1.465592 C 1.055119 -1.678751 -0.056925 H 0.638840 -1.162628 0.843217 H 1.727131 -2.412648 0.338561 H 1.539396 -0.934514 -0.662941 Methylamine-30water-NPT-pos-1_00947 FINAL SINGLE POINT ENERGY -95.737437180881 Magnitude (Debye) : 1.44755 N 0.069680 -2.502533 -0.668859 H -0.579189 -1.837199 -1.067861 H 0.417910 -2.995643 -1.470525 C 1.050733 -1.667554 -0.058098 H 0.630697 -1.170870 0.849952 H 1.711821 -2.386026 0.336187 H 1.520208 -0.919530 -0.649804 Methylamine-30water-NPT-pos-1_00948 FINAL SINGLE POINT ENERGY -95.738092985377 Magnitude (Debye) : 1.44169 N 0.061962 -2.499938 -0.666962 H -0.591489 -1.846585 -1.072707 H 0.417427 -3.003603 -1.474946 C 1.045956 -1.656318 -0.057630 H 0.621426 -1.179942 0.849870 H 1.712004 -2.363497 0.335479 H 1.503750 -0.899229 -0.644850 Methylamine-30water-NPT-pos-1_00949 FINAL SINGLE POINT ENERGY -95.740255219736 Magnitude (Debye) : 1.42580 N 0.053139 -2.496935 -0.665493 H -0.609285 -1.854685 -1.076564 H 0.418869 -3.008830 -1.474601 C 1.040566 -1.645129 -0.055718 H 0.610394 -1.188302 0.844565 H 1.728843 -2.346566 0.336643 H 1.490010 -0.873399 -0.648402 Methylamine-30water-NPT-pos-1_00950 FINAL SINGLE POINT ENERGY -95.742587662741 Magnitude (Debye) : 1.40409 N 0.043526 -2.493620 -0.664553 H -0.631634 -1.861376 -1.078658 H 0.420650 -3.009315 -1.466985 C 1.034766 -1.634185 -0.052709 H 0.596903 -1.194140 0.836837 H 1.759067 -2.332868 0.337675 H 1.477410 -0.844533 -0.658479 Methylamine-30water-NPT-pos-1_00951 FINAL SINGLE POINT ENERGY -95.743772103324 Magnitude (Debye) : 1.38186 N 0.033369 -2.489957 -0.664086 H -0.656754 -1.867107 -1.077795 H 0.422015 -3.004580 -1.452136 C 1.029008 -1.623718 -0.049022 H 0.580441 -1.195768 0.829956 H 1.796409 -2.317901 0.335509 H 1.463647 -0.816575 -0.671794 Methylamine-30water-NPT-pos-1_00952 FINAL SINGLE POINT ENERGY -95.743758570352 Magnitude (Debye) : 1.36362 N 0.022832 -2.485793 -0.663855 H -0.682589 -1.872504 -1.072761 H 0.423206 -2.995834 -1.432631 C 1.023718 -1.613876 -0.045067 H 0.561054 -1.192102 0.826561 H 1.834015 -2.297445 0.327562 H 1.446603 -0.793278 -0.685011 Methylamine-30water-NPT-pos-1_00953 FINAL SINGLE POINT ENERGY -95.743336875197 Magnitude (Debye) : 1.35248 N 0.012015 -2.480919 -0.663486 H -0.707417 -1.877973 -1.062770 H 0.425299 -2.985584 -1.412872 C 1.019107 -1.604668 -0.041136 H 0.539720 -1.183069 0.827637 H 1.866207 -2.268961 0.312590 H 1.424880 -0.777145 -0.695593 Methylamine-30water-NPT-pos-1_00954 FINAL SINGLE POINT ENERGY -95.743220700047 Magnitude (Debye) : 1.35017 N 0.001008 -2.475165 -0.662561 H -0.730304 -1.883442 -1.047780 H 0.429526 -2.976559 -1.397455 C 1.015103 -1.595969 -0.037356 H 0.518405 -1.169676 0.832255 H 1.889339 -2.231951 0.290846 H 1.397954 -0.768995 -0.702205 Methylamine-30water-NPT-pos-1_00955 FINAL SINGLE POINT ENERGY -95.743335933714 Magnitude (Debye) : 1.35665 N -0.010013 -2.468504 -0.660770 H -0.751280 -1.888285 -1.028586 H 0.436094 -2.970168 -1.388998 C 1.011367 -1.587558 -0.033727 H 0.499648 -1.153645 0.838258 H 1.902179 -2.187893 0.263907 H 1.366127 -0.767866 -0.704868 Methylamine-30water-NPT-pos-1_00956 FINAL SINGLE POINT ENERGY -95.742755014784 Magnitude (Debye) : 1.36929 N -0.020739 -2.461112 -0.658002 H -0.771197 -1.891439 -1.006617 H 0.443347 -2.965584 -1.386902 C 1.007347 -1.579180 -0.030191 H 0.485896 -1.136864 0.843372 H 1.906126 -2.140043 0.234380 H 1.330390 -0.771103 -0.704974 Methylamine-30water-NPT-pos-1_00957 FINAL SINGLE POINT ENERGY -95.740887663793 Magnitude (Debye) : 1.38282 N -0.030779 -2.453311 -0.654313 H -0.791208 -1.891784 -0.983460 H 0.448184 -2.960329 -1.388211 C 1.002351 -1.570598 -0.026701 H 0.478911 -1.120919 0.846102 H 1.905137 -2.092992 0.205447 H 1.292172 -0.774740 -0.705061 Methylamine-30water-NPT-pos-1_00958 FINAL SINGLE POINT ENERGY -95.738654282284 Magnitude (Debye) : 1.39097 N -0.039804 -2.445420 -0.649818 H -0.811992 -1.888665 -0.960287 H 0.447429 -2.951759 -1.389649 C 0.995691 -1.561624 -0.023265 H 0.479413 -1.106804 0.846204 H 1.904721 -2.051670 0.180150 H 1.252977 -0.774422 -0.708116 Methylamine-30water-NPT-pos-1_00959 FINAL SINGLE POINT ENERGY -95.737627186247 Magnitude (Debye) : 1.38905 N -0.047669 -2.437635 -0.644597 H -0.833148 -1.882301 -0.937506 H 0.439056 -2.938256 -1.389233 C 0.986924 -1.552151 -0.019993 H 0.486955 -1.094782 0.844812 H 1.909475 -2.019702 0.160505 H 1.213976 -0.766902 -0.716327 Methylamine-30water-NPT-pos-1_00960 FINAL SINGLE POINT ENERGY -95.737972762076 Magnitude (Debye) : 1.37611 N -0.054451 -2.429984 -0.638649 H -0.853229 -1.873769 -0.914872 H 0.422768 -2.919729 -1.386993 C 0.976091 -1.542156 -0.017136 H 0.500033 -1.084368 0.844270 H 1.920188 -1.997963 0.146936 H 1.175817 -0.751411 -0.729838 Methylamine-30water-NPT-pos-1_00961 FINAL SINGLE POINT ENERGY -95.738440530801 Magnitude (Debye) : 1.35559 N -0.060398 -2.422341 -0.631856 H -0.870398 -1.864548 -0.891845 H 0.399979 -2.897564 -1.384956 C 0.963717 -1.531671 -0.015084 H 0.516456 -1.074529 0.847600 H 1.933185 -1.984600 0.138505 H 1.138789 -0.729852 -0.746458 Methylamine-30water-NPT-pos-1_00962 FINAL SINGLE POINT ENERGY -95.738385951174 Magnitude (Debye) : 1.33430 N -0.065838 -2.414506 -0.624016 H -0.883278 -1.855923 -0.867975 H 0.373248 -2.874071 -1.386460 C 0.950540 -1.520719 -0.014252 H 0.534002 -1.064188 0.857462 H 1.942587 -1.976433 0.133634 H 1.103161 -0.705662 -0.762607 Methylamine-30water-NPT-pos-1_00963 FINAL SINGLE POINT ENERGY -95.738483748948 Magnitude (Debye) : 1.32009 N -0.071060 -2.406323 -0.614925 H -0.891590 -1.848535 -0.843107 H 0.345174 -2.851397 -1.394601 C 0.937211 -1.509272 -0.014909 H 0.551117 -1.052924 0.874825 H 1.943140 -1.970404 0.130734 H 1.069376 -0.682335 -0.774665 Methylamine-30water-NPT-pos-1_00964 FINAL SINGLE POINT ENERGY -95.739319927236 Magnitude (Debye) : 1.31907 N -0.076218 -2.397793 -0.604530 H -0.896410 -1.842194 -0.817438 H 0.317195 -2.830282 -1.410196 C 0.924137 -1.497225 -0.017042 H 0.567196 -1.041393 0.898141 H 1.931854 -1.964337 0.128481 H 1.038043 -0.662428 -0.779954 Methylamine-30water-NPT-pos-1_00965 FINAL SINGLE POINT ENERGY -95.740499306038 Magnitude (Debye) : 1.33358 N -0.081315 -2.389107 -0.593008 H -0.899979 -1.836039 -0.791409 H 0.289224 -2.809642 -1.430749 C 0.911482 -1.484431 -0.020361 H 0.582249 -1.031099 0.923754 H 1.908517 -1.957175 0.125907 H 1.009832 -0.647124 -0.777213 Methylamine-30water-NPT-pos-1_00966 FINAL SINGLE POINT ENERGY -95.741263629586 Magnitude (Debye) : 1.36138 N -0.086290 -2.380554 -0.580715 H -0.905002 -1.829017 -0.765466 H 0.260402 -2.787415 -1.451481 C 0.899221 -1.470758 -0.024392 H 0.596302 -1.023678 0.947279 H 1.875713 -1.949025 0.122429 H 0.985367 -0.636076 -0.766771 Methylamine-30water-NPT-pos-1_00967 FINAL SINGLE POINT ENERGY -95.741269419407 Magnitude (Debye) : 1.39632 N -0.091154 -2.372387 -0.568063 H -0.913592 -1.820570 -0.739760 H 0.230159 -2.761817 -1.467509 C 0.887194 -1.456160 -0.028597 H 0.609020 -1.020256 0.965017 H 1.838509 -1.941107 0.117850 H 0.965150 -0.627393 -0.750548 Methylamine-30water-NPT-pos-1_00968 FINAL SINGLE POINT ENERGY -95.740755191446 Magnitude (Debye) : 1.43058 N -0.096070 -2.364712 -0.555407 H -0.926410 -1.811120 -0.713987 H 0.198747 -2.732097 -1.475589 C 0.875171 -1.440705 -0.032460 H 0.619641 -1.021127 0.974838 H 1.803505 -1.935417 0.112273 H 0.949524 -0.617826 -0.731828 Methylamine-30water-NPT-pos-1_00969 FINAL SINGLE POINT ENERGY -95.740414944675 Magnitude (Debye) : 1.45728 N -0.101340 -2.357450 -0.542977 H -0.942569 -1.802061 -0.687477 H 0.167254 -2.698701 -1.474957 C 0.862978 -1.424608 -0.035553 H 0.627123 -1.025709 0.976541 H 1.776866 -1.933844 0.105860 H 0.938640 -0.603481 -0.714561 Methylamine-30water-NPT-pos-1_00970 FINAL SINGLE POINT ENERGY -95.740707414417 Magnitude (Debye) : 1.47252 N -0.107323 -2.350372 -0.530841 H -0.960305 -1.795236 -0.659412 H 0.137325 -2.663098 -1.467446 C 0.850661 -1.408204 -0.037623 H 0.630342 -1.032650 0.971879 H 1.761802 -1.936829 0.098481 H 0.932422 -0.581287 -0.702055 Methylamine-30water-NPT-pos-1_00971 FINAL SINGLE POINT ENERGY -95.741223422078 Magnitude (Debye) : 1.47597 N -0.114331 -2.343176 -0.518910 H -0.977897 -1.792264 -0.629054 H 0.110747 -2.627374 -1.456978 C 0.838568 -1.391876 -0.038676 H 0.628308 -1.040030 0.964290 H 1.757294 -1.942541 0.089589 H 0.930474 -0.550717 -0.695565 Methylamine-30water-NPT-pos-1_00972 FINAL SINGLE POINT ENERGY -95.741318093474 Magnitude (Debye) : 1.46983 N -0.122548 -2.335591 -0.507023 H -0.994365 -1.794062 -0.595906 H 0.088952 -2.593627 -1.448216 C 0.827242 -1.375930 -0.038983 H 0.620377 -1.045698 0.958145 H 1.759215 -1.947415 0.078514 H 0.931992 -0.514418 -0.693826 Methylamine-30water-NPT-pos-1_00973 FINAL SINGLE POINT ENERGY -95.741107744523 Magnitude (Debye) : 1.45724 N -0.131976 -2.327453 -0.495093 H -1.009793 -1.800648 -0.559833 H 0.072474 -2.563241 -1.444427 C 0.817218 -1.360528 -0.038931 H 0.606484 -1.047779 0.957322 H 1.762612 -1.947552 0.064912 H 0.935770 -0.477113 -0.693942 Methylamine-30water-NPT-pos-1_00974 FINAL SINGLE POINT ENERGY -95.741077560868 Magnitude (Debye) : 1.44128 N -0.142425 -2.318737 -0.483221 H -1.025274 -1.811209 -0.521088 H 0.060653 -2.536502 -1.445705 C 0.808856 -1.345683 -0.038789 H 0.587368 -1.045209 0.963472 H 1.763448 -1.939905 0.048984 H 0.940370 -0.443715 -0.692801 Methylamine-30water-NPT-pos-1_00975 FINAL SINGLE POINT ENERGY -95.741332354249 Magnitude (Debye) : 1.42470 N -0.153564 -2.309529 -0.471699 H -1.042485 -1.824414 -0.480236 H 0.051805 -2.512846 -1.449077 C 0.802267 -1.331301 -0.038564 H 0.564645 -1.037948 0.975155 H 1.759406 -1.922883 0.031460 H 0.944330 -0.417899 -0.688102 Methylamine-30water-NPT-pos-1_00976 FINAL SINGLE POINT ENERGY -95.741737555858 Magnitude (Debye) : 1.40970 N -0.165016 -2.299945 -0.460873 H -1.062870 -1.838911 -0.438010 H 0.043758 -2.491459 -1.450381 C 0.797295 -1.317239 -0.038018 H 0.540593 -1.026733 0.988632 H 1.750171 -1.896581 0.013445 H 0.946331 -0.401398 -0.678841 Methylamine-30water-NPT-pos-1_00977 FINAL SINGLE POINT ENERGY -95.742001441454 Magnitude (Debye) : 1.39716 N -0.176472 -2.290059 -0.451004 H -1.086680 -1.853850 -0.395199 H 0.034404 -2.471742 -1.446312 C 0.793543 -1.303356 -0.036797 H 0.517716 -1.012615 0.999632 H 1.737506 -1.862816 -0.003753 H 0.945309 -0.393765 -0.665467 Methylamine-30water-NPT-pos-1_00978 FINAL SINGLE POINT ENERGY -95.741752892288 Magnitude (Debye) : 1.38576 N -0.187756 -2.279867 -0.442169 H -1.112456 -1.869066 -0.352628 H 0.022082 -2.453510 -1.435631 C 0.790414 -1.289553 -0.034539 H 0.498284 -0.996568 1.004897 H 1.725088 -1.824936 -0.018805 H 0.940520 -0.392396 -0.649863 Methylamine-30water-NPT-pos-1_00979 FINAL SINGLE POINT ENERGY -95.740961998706 Magnitude (Debye) : 1.37214 N -0.198819 -2.269300 -0.434236 H -1.137411 -1.884812 -0.311177 H 0.005806 -2.436993 -1.419552 C 0.787209 -1.275817 -0.030950 H 0.483984 -0.979295 1.003005 H 1.717675 -1.787174 -0.030545 H 0.931575 -0.392906 -0.635107 Methylamine-30water-NPT-pos-1_00980 FINAL SINGLE POINT ENERGY -95.740303264851 Magnitude (Debye) : 1.35228 N -0.209676 -2.258264 -0.426885 H -1.158508 -1.901258 -0.271722 H -0.014674 -2.422725 -1.401513 C 0.783313 -1.262250 -0.025869 H 0.475689 -0.961110 0.994674 H 1.719218 -1.753340 -0.038124 H 0.918394 -0.390195 -0.624778 Methylamine-30water-NPT-pos-1_00981 FINAL SINGLE POINT ENERGY -95.740522681785 Magnitude (Debye) : 1.32335 N -0.220317 -2.246695 -0.419693 H -1.173582 -1.918142 -0.234939 H -0.039036 -2.411330 -1.386211 C 0.778426 -1.249058 -0.019369 H 0.473339 -0.941872 0.982723 H 1.730503 -1.725372 -0.041068 H 0.901077 -0.380367 -0.621688 Methylamine-30water-NPT-pos-1_00982 FINAL SINGLE POINT ENERGY -95.741419613326 Magnitude (Debye) : 1.28502 N -0.230641 -2.234591 -0.412291 H -1.182081 -1.934652 -0.201116 H -0.066770 -2.403163 -1.377674 C 0.772668 -1.236435 -0.011840 H 0.475975 -0.920959 0.971659 H 1.748235 -1.702849 -0.039244 H 0.879770 -0.362700 -0.626505 Methylamine-30water-NPT-pos-1_00983 FINAL SINGLE POINT ENERGY -95.742151669599 Magnitude (Debye) : 1.24000 N -0.240412 -2.222031 -0.404526 H -1.185315 -1.949561 -0.170046 H -0.097574 -2.397892 -1.377011 C 0.766436 -1.224442 -0.003943 H 0.482070 -0.897449 0.966536 H 1.766528 -1.683839 -0.032836 H 0.854711 -0.340049 -0.637318 Methylamine-30water-NPT-pos-1_00984 FINAL SINGLE POINT ENERGY -95.742340992643 Magnitude (Debye) : 1.19381 N -0.249298 -2.209171 -0.396517 H -1.186076 -1.961497 -0.141061 H -0.131384 -2.394353 -1.381603 C 0.760142 -1.212974 0.003636 H 0.490163 -0.870660 0.971015 H 1.779400 -1.666192 -0.022340 H 0.826425 -0.317285 -0.650536 Methylamine-30water-NPT-pos-1_00985 FINAL SINGLE POINT ENERGY -95.742310452406 Magnitude (Debye) : 1.15337 N -0.256983 -2.196202 -0.388548 H -1.187559 -1.969326 -0.113253 H -0.168016 -2.390826 -1.386553 C 0.754022 -1.201802 0.010466 H 0.499451 -0.840868 0.985444 H 1.782586 -1.648375 -0.008544 H 0.795829 -0.299167 -0.662312 Methylamine-30water-NPT-pos-1_00986 FINAL SINGLE POINT ENERGY -95.742455975388 Magnitude (Debye) : 1.12485 N -0.263310 -2.183302 -0.380873 H -1.191820 -1.972499 -0.085877 H -0.206841 -2.385566 -1.387095 C 0.748068 -1.190622 0.016493 H 0.509844 -0.809592 1.006544 H 1.774375 -1.629790 0.007544 H 0.764152 -0.288932 -0.669617 Methylamine-30water-NPT-pos-1_00987 FINAL SINGLE POINT ENERGY -95.742696544144 Magnitude (Debye) : 1.11197 N -0.268360 -2.170598 -0.373573 H -1.198652 -1.971163 -0.058755 H -0.246755 -2.377223 -1.380373 C 0.742065 -1.179121 0.021954 H 0.521468 -0.779151 1.029053 H 1.755852 -1.610847 0.024802 H 0.732755 -0.287719 -0.670814 Methylamine-30water-NPT-pos-1_00988 FINAL SINGLE POINT ENERGY -95.742524462398 Magnitude (Debye) : 1.11520 N -0.272424 -2.158156 -0.366499 H -1.205779 -1.965966 -0.032324 H -0.286377 -2.365059 -1.366215 C 0.735648 -1.167046 0.027211 H 0.534140 -0.751866 1.047897 H 1.730777 -1.592917 0.042124 H 0.702951 -0.294447 -0.665917 Methylamine-30water-NPT-pos-1_00989 FINAL SINGLE POINT ENERGY -95.741538140681 Magnitude (Debye) : 1.13195 N -0.275883 -2.146001 -0.359310 H -1.210206 -1.957733 -0.007301 H -0.324329 -2.348966 -1.347131 C 0.728382 -1.154268 0.032632 H 0.547156 -0.729437 1.059648 H 1.704915 -1.578099 0.058547 H 0.675856 -0.305920 -0.656661 Methylamine-30water-NPT-pos-1_00990 FINAL SINGLE POINT ENERGY -95.740073508932 Magnitude (Debye) : 1.15759 N -0.279073 -2.134154 -0.351562 H -1.209730 -1.947208 0.015802 H -0.359529 -2.329311 -1.327589 C 0.719906 -1.140848 0.038529 H 0.559352 -0.712627 1.063113 H 1.684355 -1.568566 0.073293 H 0.652300 -0.317253 -0.646308 Methylamine-30water-NPT-pos-1_00991 FINAL SINGLE POINT ENERGY -95.739065215690 Magnitude (Debye) : 1.18737 N -0.282202 -2.122665 -0.342858 H -1.203889 -1.934923 0.037021 H -0.391333 -2.306572 -1.312380 C 0.710126 -1.127060 0.045099 H 0.569279 -0.701169 1.059420 H 1.672935 -1.565476 0.085691 H 0.632823 -0.322961 -0.638885 Methylamine-30water-NPT-pos-1_00992 FINAL SINGLE POINT ENERGY -95.738932733060 Magnitude (Debye) : 1.21809 N -0.285323 -2.111624 -0.333008 H -1.194210 -1.921156 0.057022 H -0.419406 -2.280867 -1.304338 C 0.699329 -1.113317 0.052327 H 0.575440 -0.693791 1.051808 H 1.670354 -1.568055 0.095053 H 0.617827 -0.318900 -0.637598 Methylamine-30water-NPT-pos-1_00993 FINAL SINGLE POINT ENERGY -95.739053587608 Magnitude (Debye) : 1.24831 N -0.288378 -2.101163 -0.322127 H -1.183764 -1.906013 0.076931 H -0.443429 -2.251797 -1.302787 C 0.688086 -1.100000 0.059884 H 0.576536 -0.688431 1.045037 H 1.672696 -1.573716 0.100714 H 0.607774 -0.304233 -0.643046 Methylamine-30water-NPT-pos-1_00994 FINAL SINGLE POINT ENERGY -95.738844764080 Magnitude (Debye) : 1.27734 N -0.291281 -2.091410 -0.310571 H -1.176002 -1.889600 0.097867 H -0.462961 -2.218794 -1.304072 C 0.677031 -1.087303 0.067181 H 0.571734 -0.682767 1.044091 H 1.674743 -1.579089 0.102246 H 0.603175 -0.281775 -0.652690 Methylamine-30water-NPT-pos-1_00995 FINAL SINGLE POINT ENERGY -95.738708252182 Magnitude (Debye) : 1.30493 N -0.294024 -2.082434 -0.298744 H -1.173184 -1.872295 0.120288 H -0.477621 -2.181659 -1.303599 C 0.666693 -1.075209 0.073633 H 0.560890 -0.675093 1.052160 H 1.672106 -1.581093 0.099667 H 0.604294 -0.256353 -0.662131 Methylamine-30water-NPT-pos-1_00996 FINAL SINGLE POINT ENERGY -95.739205433496 Magnitude (Debye) : 1.33186 N -0.296728 -2.074205 -0.286933 H -1.175294 -1.854954 0.143513 H -0.487363 -2.140827 -1.297794 C 0.657408 -1.063541 0.078945 H 0.544651 -0.665086 1.068927 H 1.662291 -1.577568 0.093497 H 0.610871 -0.232691 -0.666999 Methylamine-30water-NPT-pos-1_00997 FINAL SINGLE POINT ENERGY -95.740200788142 Magnitude (Debye) : 1.36049 N -0.299623 -2.066591 -0.275240 H -1.180274 -1.838849 0.165889 H -0.492643 -2.097289 -1.285181 C 0.649311 -1.052030 0.083218 H 0.524381 -0.653793 1.090652 H 1.645039 -1.567569 0.084685 H 0.622036 -0.214068 -0.664255 Methylamine-30water-NPT-pos-1_00998 FINAL SINGLE POINT ENERGY -95.741055472309 Magnitude (Debye) : 1.39386 N -0.302944 -2.059406 -0.263613 H -1.185349 -1.825330 0.185500 H -0.494456 -2.052392 -1.266694 C 0.642330 -1.040401 0.086837 H 0.501929 -0.642884 1.112049 H 1.622372 -1.551482 0.074473 H 0.636410 -0.201785 -0.652760 Methylamine-30water-NPT-pos-1_00999 FINAL SINGLE POINT ENERGY -95.741139981691 Magnitude (Debye) : 1.43347 N -0.306835 -2.052468 -0.251915 H -1.188467 -1.815433 0.200975 H -0.494248 -2.007604 -1.245352 C 0.636224 -1.028456 0.090314 H 0.479324 -0.633825 1.128420 H 1.598393 -1.531017 0.064242 H 0.652268 -0.195032 -0.633426 Methylamine-30water-NPT-pos-1_01000 FINAL SINGLE POINT ENERGY -95.740272988000 Magnitude (Debye) : 1.47727 N -0.311294 -2.045648 -0.240023 H -1.189176 -1.809599 0.212002 H -0.493663 -1.964334 -1.225202 C 0.630648 -1.016131 0.094178 H 0.458464 -0.627419 1.136920 H 1.578547 -1.508909 0.055340 H 0.667745 -0.190997 -0.609100 Methylamine-30water-NPT-pos-1_01001 FINAL SINGLE POINT ENERGY -95.739010490170 Magnitude (Debye) : 1.51992 N -0.316174 -2.038878 -0.227942 H -1.188828 -1.807591 0.219441 H -0.494142 -1.923871 -1.209586 C 0.625266 -1.003541 0.098906 H 0.440889 -0.623682 1.136978 H 1.567956 -1.488076 0.048942 H 0.681092 -0.185387 -0.584040 Methylamine-30water-NPT-pos-1_01002 FINAL SINGLE POINT ENERGY -95.738150226081 Magnitude (Debye) : 1.55506 N -0.321236 -2.032126 -0.215882 H -1.190085 -1.808663 0.225003 H -0.496557 -1.887547 -1.199558 C 0.619932 -0.990978 0.104820 H 0.427620 -0.621890 1.130269 H 1.569119 -1.470389 0.045986 H 0.690903 -0.173768 -0.562721 Methylamine-30water-NPT-pos-1_01003 FINAL SINGLE POINT ENERGY -95.737888830618 Magnitude (Debye) : 1.57767 N -0.326225 -2.025358 -0.204227 H -1.195736 -1.811953 0.230543 H -0.501128 -1.856887 -1.193570 C 0.614797 -0.978805 0.111950 H 0.419052 -0.620668 1.120507 H 1.580483 -1.455850 0.047166 H 0.696200 -0.153651 -0.548077 Methylamine-30water-NPT-pos-1_01004 FINAL SINGLE POINT ENERGY -95.737775627495 Magnitude (Debye) : 1.58522 N -0.330982 -2.018519 -0.193386 H -1.207122 -1.816919 0.237197 H -0.507626 -1.833492 -1.188638 C 0.610259 -0.967293 0.119972 H 0.414927 -0.618173 1.112887 H 1.597192 -1.442919 0.052891 H 0.696317 -0.126048 -0.540216 Methylamine-30water-NPT-pos-1_01005 FINAL SINGLE POINT ENERGY -95.737635561819 Magnitude (Debye) : 1.57773 N -0.335495 -2.011524 -0.183639 H -1.223129 -1.823548 0.244899 H -0.515624 -1.818663 -1.181972 C 0.606760 -0.956522 0.128330 H 0.414534 -0.612527 1.112755 H 1.613319 -1.429583 0.063212 H 0.690827 -0.095079 -0.536717 Methylamine-30water-NPT-pos-1_01006 FINAL SINGLE POINT ENERGY -95.737957639887 Magnitude (Debye) : 1.55747 N -0.339877 -2.004283 -0.175072 H -1.240560 -1.832181 0.252637 H -0.524681 -1.813041 -1.172123 C 0.604595 -0.946394 0.136538 H 0.417174 -0.602555 1.123442 H 1.623898 -1.414278 0.077797 H 0.679610 -0.066008 -0.534110 Methylamine-30water-NPT-pos-1_01007 FINAL SINGLE POINT ENERGY -95.739050689874 Magnitude (Debye) : 1.52824 N -0.344255 -1.996728 -0.167593 H -1.255634 -1.843106 0.259229 H -0.534433 -1.816425 -1.159437 C 0.603786 -0.936688 0.144426 H 0.422587 -0.588403 1.144487 H 1.626044 -1.396314 0.095974 H 0.662949 -0.043343 -0.529307 Methylamine-30water-NPT-pos-1_01008 FINAL SINGLE POINT ENERGY -95.740474570531 Magnitude (Debye) : 1.49420 N -0.348683 -1.988845 -0.160988 H -1.265545 -1.856257 0.264074 H -0.544620 -1.827828 -1.145942 C 0.604083 -0.927138 0.152180 H 0.430909 -0.571485 1.171881 H 1.619405 -1.375982 0.116813 H 0.641519 -0.029798 -0.520387 Methylamine-30water-NPT-pos-1_01009 FINAL SINGLE POINT ENERGY -95.741447672388 Magnitude (Debye) : 1.45855 N -0.353083 -1.980686 -0.155002 H -1.269380 -1.871131 0.267542 H -0.555025 -1.845745 -1.134670 C 0.605011 -0.917512 0.160200 H 0.442216 -0.553799 1.200106 H 1.606225 -1.354520 0.139203 H 0.616302 -0.025922 -0.506912 Methylamine-30water-NPT-pos-1_01010 FINAL SINGLE POINT ENERGY -95.741452438478 Magnitude (Debye) : 1.42225 N -0.357264 -1.972358 -0.149426 H -1.268293 -1.886910 0.270929 H -0.565296 -1.868527 -1.128333 C 0.605961 -0.907681 0.168934 H 0.456132 -0.537222 1.224200 H 1.590997 -1.333958 0.161938 H 0.588450 -0.030064 -0.489989 Methylamine-30water-NPT-pos-1_01011 FINAL SINGLE POINT ENERGY -95.740608671136 Magnitude (Debye) : 1.38365 N -0.360972 -1.963993 -0.144187 H -1.264956 -1.902729 0.276035 H -0.574740 -1.894673 -1.127817 C 0.606298 -0.897668 0.178782 H 0.471721 -0.523111 1.240892 H 1.579342 -1.316676 0.183784 H 0.559146 -0.038622 -0.472129 Methylamine-30water-NPT-pos-1_01012 FINAL SINGLE POINT ENERGY -95.739633608975 Magnitude (Debye) : 1.33988 N -0.363986 -1.955732 -0.139360 H -1.262344 -1.917939 0.284484 H -0.582260 -1.922861 -1.131474 C 0.605546 -0.887678 0.190032 H 0.487572 -0.512168 1.248973 H 1.575872 -1.304537 0.203523 H 0.529492 -0.046822 -0.456711 Methylamine-30water-NPT-pos-1_01013 FINAL SINGLE POINT ENERGY -95.739108560223 Magnitude (Debye) : 1.28916 N -0.366215 -1.947723 -0.135078 H -1.262171 -1.932263 0.296979 H -0.586572 -1.951787 -1.135848 C 0.603563 -0.878062 0.202769 H 0.501987 -0.504395 1.249396 H 1.581857 -1.297922 0.219950 H 0.500517 -0.050285 -0.446844 Methylamine-30water-NPT-pos-1_01014 FINAL SINGLE POINT ENERGY -95.738760337431 Magnitude (Debye) : 1.23183 N -0.367731 -1.940112 -0.131404 H -1.263903 -1.945736 0.312891 H -0.586568 -1.980061 -1.137270 C 0.600557 -0.869189 0.216760 H 0.513215 -0.499068 1.245219 H 1.594541 -1.295452 0.231941 H 0.473365 -0.046952 -0.443866 Methylamine-30water-NPT-pos-1_01015 FINAL SINGLE POINT ENERGY -95.737888067651 Magnitude (Debye) : 1.16943 N -0.368720 -1.933021 -0.128254 H -1.265133 -1.958530 0.330483 H -0.581627 -2.006268 -1.133285 C 0.596906 -0.861307 0.231403 H 0.519729 -0.494818 1.241226 H 1.608727 -1.294680 0.238664 H 0.449481 -0.037984 -0.446503 Methylamine-30water-NPT-pos-1_01016 FINAL SINGLE POINT ENERGY -95.736579169407 Magnitude (Debye) : 1.10351 N -0.369370 -1.926521 -0.125399 H -1.263026 -1.970860 0.347663 H -0.571735 -2.029167 -1.123466 C 0.592955 -0.854498 0.245856 H 0.520497 -0.489972 1.242775 H 1.619092 -1.293100 0.239814 H 0.430518 -0.026798 -0.451459 Methylamine-30water-NPT-pos-1_01017 FINAL SINGLE POINT ENERGY -95.735726886582 Magnitude (Debye) : 1.03582 N -0.369772 -1.920624 -0.122511 H -1.255793 -1.982993 0.362777 H -0.557462 -2.047921 -1.109605 C 0.588919 -0.848718 0.259325 H 0.515171 -0.483291 1.253716 H 1.621779 -1.288843 0.235721 H 0.417927 -0.017181 -0.454868 Methylamine-30water-NPT-pos-1_01018 FINAL SINGLE POINT ENERGY -95.735829967944 Magnitude (Debye) : 0.96897 N -0.369884 -1.915289 -0.119230 H -1.243508 -1.995261 0.375141 H -0.539791 -2.062271 -1.095267 C 0.584858 -0.843825 0.271358 H 0.504127 -0.474755 1.274332 H 1.615104 -1.280984 0.227282 H 0.412566 -0.011830 -0.453560 Methylamine-30water-NPT-pos-1_01019 FINAL SINGLE POINT ENERGY -95.736412729503 Magnitude (Debye) : 0.90679 N -0.369550 -1.910439 -0.115260 H -1.228166 -2.008063 0.385194 H -0.519817 -2.072476 -1.084544 C 0.580686 -0.839606 0.281941 H 0.488350 -0.465721 1.301046 H 1.599757 -1.269633 0.215776 H 0.414473 -0.011697 -0.445767 Methylamine-30water-NPT-pos-1_01020 FINAL SINGLE POINT ENERGY -95.736697357585 Magnitude (Debye) : 0.85342 N -0.368558 -1.905992 -0.110480 H -1.213039 -2.021831 0.394196 H -0.498436 -2.078998 -1.080160 C 0.576194 -0.835844 0.291395 H 0.469208 -0.458304 1.328215 H 1.578764 -1.255930 0.202643 H 0.422822 -0.015830 -0.431415 Methylamine-30water-NPT-pos-1_01021 FINAL SINGLE POINT ENERGY -95.736296693911 Magnitude (Debye) : 0.81117 N -0.366746 -1.901905 -0.105009 H -1.201377 -2.036932 0.403495 H -0.476209 -2.082098 -1.081913 C 0.571082 -0.832390 0.300200 H 0.448188 -0.454542 1.350425 H 1.557040 -1.241886 0.189275 H 0.436026 -0.021503 -0.412145 Methylamine-30water-NPT-pos-1_01022 FINAL SINGLE POINT ENERGY -95.735532095014 Magnitude (Debye) : 0.77883 N -0.364090 -1.898204 -0.099130 H -1.194875 -2.053459 0.413602 H -0.453502 -2.081707 -1.086781 C 0.565058 -0.829219 0.308859 H 0.426699 -0.455846 1.364006 H 1.540139 -1.229888 0.176923 H 0.451980 -0.024705 -0.390956 Methylamine-30water-NPT-pos-1_01023 FINAL SINGLE POINT ENERGY -95.735203588770 Magnitude (Debye) : 0.75271 N -0.360735 -1.894972 -0.093139 H -1.192830 -2.071046 0.423671 H -0.430747 -2.077653 -1.090587 C 0.557976 -0.826435 0.317749 H 0.405933 -0.462741 1.367693 H 1.532126 -1.221817 0.166787 H 0.468493 -0.021296 -0.371242 Methylamine-30water-NPT-pos-1_01024 FINAL SINGLE POINT ENERGY -95.735603209648 Magnitude (Debye) : 0.72989 N -0.356938 -1.892306 -0.087231 H -1.192706 -2.088880 0.431852 H -0.408565 -2.069991 -1.089933 C 0.549967 -0.824200 0.326954 H 0.386760 -0.474768 1.362861 H 1.533603 -1.218194 0.160225 H 0.483746 -0.008788 -0.355287 Methylamine-30water-NPT-pos-1_01025 FINAL SINGLE POINT ENERGY -95.736008526982 Magnitude (Debye) : 0.71010 N -0.352956 -1.890267 -0.081477 H -1.191623 -2.105967 0.436238 H -0.387696 -2.059189 -1.083429 C 0.541439 -0.822623 0.336157 H 0.369637 -0.490485 1.353504 H 1.541515 -1.218055 0.158794 H 0.496527 0.012198 -0.343073 Methylamine-30water-NPT-pos-1_01026 FINAL SINGLE POINT ENERGY -95.735603359089 Magnitude (Debye) : 0.69498 N -0.348960 -1.888852 -0.075858 H -1.187706 -2.121450 0.435744 H -0.368862 -2.046142 -1.072109 C 0.532954 -0.821694 0.344714 H 0.354562 -0.507672 1.345675 H 1.550919 -1.219619 0.163959 H 0.506115 0.038063 -0.332452 Methylamine-30water-NPT-pos-1_01027 FINAL SINGLE POINT ENERGY -95.734726758006 Magnitude (Debye) : 0.68592 N -0.345001 -1.888011 -0.070303 H -1.180786 -2.134803 0.430562 H -0.352662 -2.032051 -1.059111 C 0.525054 -0.821301 0.351937 H 0.341206 -0.523957 1.345793 H 1.557131 -1.221104 0.176713 H 0.512049 0.063848 -0.320467 Methylamine-30water-NPT-pos-1_01028 FINAL SINGLE POINT ENERGY -95.734412552255 Magnitude (Debye) : 0.68306 N -0.341019 -1.887663 -0.064765 H -1.172441 -2.145909 0.422134 H -0.339491 -2.018158 -1.048553 C 0.518127 -0.821249 0.357458 H 0.329324 -0.537769 1.357756 H 1.557105 -1.221241 0.197352 H 0.514016 0.085019 -0.304670 Methylamine-30water-NPT-pos-1_01029 FINAL SINGLE POINT ENERGY -95.734959531366 Magnitude (Debye) : 0.68657 N -0.336883 -1.887740 -0.059298 H -1.165432 -2.154993 0.412679 H -0.329559 -2.005417 -1.043702 C 0.512322 -0.821284 0.361463 H 0.319139 -0.548973 1.380679 H 1.549982 -1.219445 0.225445 H 0.511845 0.098576 -0.283839 Methylamine-30water-NPT-pos-1_01030 FINAL SINGLE POINT ENERGY -95.735666243013 Magnitude (Debye) : 0.69798 N -0.332469 -1.888227 -0.054119 H -1.162550 -2.162346 0.404355 H -0.322976 -1.994273 -1.045256 C 0.507554 -0.821150 0.364653 H 0.311238 -0.558575 1.409461 H 1.537128 -1.215818 0.259932 H 0.505533 0.103547 -0.258189 Methylamine-30water-NPT-pos-1_01031 FINAL SINGLE POINT ENERGY -95.735760977329 Magnitude (Debye) : 0.71889 N -0.327757 -1.889198 -0.049557 H -1.165169 -2.167874 0.398340 H -0.319832 -1.984694 -1.051039 C 0.503574 -0.820687 0.367979 H 0.306082 -0.567853 1.437567 H 1.521805 -1.211053 0.299298 H 0.495258 0.101137 -0.229341 Methylamine-30water-NPT-pos-1_01032 FINAL SINGLE POINT ENERGY -95.735140451254 Magnitude (Debye) : 0.74878 N -0.322878 -1.890812 -0.045929 H -1.172427 -2.170829 0.394447 H -0.320173 -1.976398 -1.057343 C 0.500060 -0.819907 0.372388 H 0.303612 -0.577696 1.459581 H 1.508346 -1.206181 0.341814 H 0.481373 0.094596 -0.200093 Methylamine-30water-NPT-pos-1_01033 FINAL SINGLE POINT ENERGY -95.734513933411 Magnitude (Debye) : 0.78566 N -0.318076 -1.893258 -0.043437 H -1.181689 -2.169999 0.391517 H -0.323917 -1.969056 -1.060782 C 0.496744 -0.818999 0.378637 H 0.303134 -0.588378 1.472448 H 1.500728 -1.202106 0.385743 H 0.464388 0.088514 -0.173872 Methylamine-30water-NPT-pos-1_01034 FINAL SINGLE POINT ENERGY -95.734820626133 Magnitude (Debye) : 0.82841 N -0.313595 -1.896677 -0.042132 H -1.189913 -2.164229 0.388245 H -0.330780 -1.962376 -1.059574 C 0.493510 -0.818261 0.387180 H 0.303393 -0.599581 1.475786 H 1.500955 -1.199049 0.429397 H 0.444976 0.087211 -0.153708 Methylamine-30water-NPT-pos-1_01035 FINAL SINGLE POINT ENERGY -95.736110748153 Magnitude (Debye) : 0.87742 N -0.309583 -1.901112 -0.041914 H -1.194950 -2.152882 0.383877 H -0.340276 -1.956119 -1.054062 C 0.490444 -0.817943 0.398069 H 0.302695 -0.610517 1.471806 H 1.508254 -1.196301 0.471044 H 0.424039 0.092580 -0.140992 Methylamine-30water-NPT-pos-1_01036 FINAL SINGLE POINT ENERGY -95.737385780283 Magnitude (Debye) : 0.93279 N -0.306043 -1.906501 -0.042572 H -1.196261 -2.136043 0.378510 H -0.351789 -1.950078 -1.046555 C 0.487763 -0.818131 0.410943 H 0.299061 -0.620074 1.464959 H 1.519677 -1.192517 0.508889 H 0.402790 0.102914 -0.134854 Methylamine-30water-NPT-pos-1_01037 FINAL SINGLE POINT ENERGY -95.737931767966 Magnitude (Debye) : 0.99294 N -0.302830 -1.912708 -0.043833 H -1.195000 -2.114446 0.373031 H -0.364670 -1.943996 -1.040505 C 0.485695 -0.818756 0.425132 H 0.290491 -0.627045 1.461042 H 1.531519 -1.186309 0.541281 H 0.382711 0.113846 -0.132710 Methylamine-30water-NPT-pos-1_01038 FINAL SINGLE POINT ENERGY -95.738322268495 Magnitude (Debye) : 1.05566 N -0.299701 -1.919559 -0.045446 H -1.193495 -2.089218 0.368758 H -0.378291 -1.937496 -1.039024 C 0.484385 -0.819687 0.439896 H 0.275372 -0.630485 1.465336 H 1.540568 -1.176712 0.567031 H 0.365307 0.120523 -0.131468 Methylamine-30water-NPT-pos-1_01039 FINAL SINGLE POINT ENERGY -95.739482292147 Magnitude (Debye) : 1.12023 N -0.296418 -1.926894 -0.047263 H -1.194131 -2.061512 0.366826 H -0.392025 -1.930060 -1.043272 C 0.483837 -0.820803 0.454704 H 0.253021 -0.630172 1.480124 H 1.544761 -1.163376 0.585644 H 0.351800 0.119384 -0.128535 Methylamine-30water-NPT-pos-1_01040 FINAL SINGLE POINT ENERGY -95.741246496254 Magnitude (Debye) : 1.18787 N -0.292855 -1.934593 -0.049252 H -1.198002 -2.032259 0.367528 H -0.405171 -1.921129 -1.051774 C 0.483895 -0.822028 0.469400 H 0.224113 -0.626835 1.503302 H 1.543434 -1.146573 0.597404 H 0.342895 0.109033 -0.122368 Methylamine-30water-NPT-pos-1_01041 FINAL SINGLE POINT ENERGY -95.742498526021 Magnitude (Debye) : 1.26023 N -0.289067 -1.942567 -0.051434 H -1.204165 -2.002187 0.369999 H -0.416942 -1.910247 -1.061231 C 0.484246 -0.823350 0.484151 H 0.190620 -0.621931 1.529475 H 1.537433 -1.127161 0.603322 H 0.338642 0.090458 -0.112720 Methylamine-30water-NPT-pos-1_01042 FINAL SINGLE POINT ENERGY -95.742444721281 Magnitude (Debye) : 1.33726 N -0.285243 -1.950723 -0.053797 H -1.210102 -1.972075 0.372525 H -0.426525 -1.897147 -1.068124 C 0.484473 -0.824853 0.499255 H 0.155281 -0.617129 1.552533 H 1.529102 -1.106509 0.604998 H 0.338408 0.066886 -0.100711 Methylamine-30water-NPT-pos-1_01043 FINAL SINGLE POINT ENERGY -95.741358931244 Magnitude (Debye) : 1.41632 N -0.281605 -1.958929 -0.056252 H -1.213020 -1.942937 0.373237 H -0.433204 -1.881743 -1.070079 C 0.484123 -0.826717 0.514972 H 0.120944 -0.613864 1.567734 H 1.521904 -1.086317 0.604392 H 0.340973 0.043191 -0.088631 Methylamine-30water-NPT-pos-1_01044 FINAL SINGLE POINT ENERGY -95.740307518932 Magnitude (Debye) : 1.49297 N -0.278302 -1.967012 -0.058643 H -1.211111 -1.915987 0.370793 H -0.436441 -1.864089 -1.066540 C 0.482813 -0.829178 0.531422 H 0.090025 -0.613113 1.572663 H 1.519343 -1.068264 0.603515 H 0.344840 0.024571 -0.079220 Methylamine-30water-NPT-pos-1_01045 FINAL SINGLE POINT ENERGY -95.740048130490 Magnitude (Debye) : 1.56232 N -0.275362 -1.974781 -0.060763 H -1.204282 -1.892455 0.364782 H -0.435927 -1.844321 -1.058819 C 0.480353 -0.832421 0.548483 H 0.064126 -0.615298 1.567462 H 1.523353 -1.053559 0.604131 H 0.348721 0.014556 -0.074373 Methylamine-30water-NPT-pos-1_01046 FINAL SINGLE POINT ENERGY -95.740033038716 Magnitude (Debye) : 1.62029 N -0.272676 -1.982054 -0.062399 H -1.194271 -1.873396 0.355796 H -0.431561 -1.822616 -1.049601 C 0.476835 -0.836477 0.565713 H 0.043730 -0.620241 1.554814 H 1.533108 -1.042677 0.607592 H 0.351952 0.013385 -0.073903 Methylamine-30water-NPT-pos-1_01047 FINAL SINGLE POINT ENERGY -95.739097939227 Magnitude (Debye) : 1.66470 N -0.270032 -1.988683 -0.063390 H -1.184242 -1.859538 0.345193 H -0.423377 -1.799207 -1.041924 C 0.472623 -0.841231 0.582359 H 0.028003 -0.627156 1.539751 H 1.545277 -1.035474 0.614851 H 0.354518 0.018112 -0.075461 Methylamine-30water-NPT-pos-1_01048 FINAL SINGLE POINT ENERGY -95.737217268761 Magnitude (Debye) : 1.69596 N -0.267195 -1.994553 -0.063689 H -1.177778 -1.851267 0.334555 H -0.411429 -1.774517 -1.037870 C 0.468242 -0.846508 0.597513 H 0.014915 -0.634786 1.528863 H 1.555523 -1.031545 0.626533 H 0.356746 0.024314 -0.075657 Methylamine-30water-NPT-pos-1_01049 FINAL SINGLE POINT ENERGY -95.735802395195 Magnitude (Debye) : 1.71646 N -0.264002 -1.999565 -0.063372 H -1.177458 -1.848774 0.324969 H -0.395740 -1.749356 -1.037602 C 0.464198 -0.852160 0.610394 H 0.002094 -0.641858 1.528286 H 1.560134 -1.030534 0.642970 H 0.358959 0.027962 -0.071425 Methylamine-30water-NPT-pos-1_01050 FINAL SINGLE POINT ENERGY -95.735958310039 Magnitude (Debye) : 1.72880 N -0.260446 -2.003612 -0.062605 H -1.183635 -1.852244 0.316476 H -0.376392 -1.725002 -1.039410 C 0.460774 -0.858068 0.620648 H -0.011659 -0.647780 1.540787 H 1.557042 -1.032302 0.664213 H 0.361294 0.026549 -0.060857 Methylamine-30water-NPT-pos-1_01051 FINAL SINGLE POINT ENERGY -95.737149238860 Magnitude (Debye) : 1.73410 N -0.256665 -2.006581 -0.061559 H -1.194290 -1.861873 0.308085 H -0.353699 -1.703035 -1.040693 C 0.457918 -0.864136 0.628502 H -0.025369 -0.653035 1.564175 H 1.546233 -1.036963 0.690059 H 0.363652 0.019511 -0.043519 Methylamine-30water-NPT-pos-1_01052 FINAL SINGLE POINT ENERGY -95.738135971670 Magnitude (Debye) : 1.73159 N -0.252866 -2.008372 -0.060365 H -1.206038 -1.877661 0.298325 H -0.328295 -1.684998 -1.039190 C 0.455288 -0.870312 0.634631 H -0.036506 -0.658853 1.592733 H 1.529704 -1.044880 0.720098 H 0.365741 0.008276 -0.020489 Methylamine-30water-NPT-pos-1_01053 FINAL SINGLE POINT ENERGY -95.738442387678 Magnitude (Debye) : 1.71938 N -0.249228 -2.008944 -0.059090 H -1.215544 -1.899183 0.285923 H -0.301081 -1.672046 -1.033859 C 0.452416 -0.876641 0.639893 H -0.042535 -0.666524 1.620141 H 1.510983 -1.056585 0.753783 H 0.367180 -0.003974 0.005833 Methylamine-30water-NPT-pos-1_01054 FINAL SINGLE POINT ENERGY -95.738574252475 Magnitude (Debye) : 1.69550 N -0.245836 -2.008337 -0.057740 H -1.220605 -1.925527 0.270245 H -0.273084 -1.664753 -1.025261 C 0.448873 -0.883271 0.645108 H -0.042040 -0.676941 1.641574 H 1.494066 -1.072604 0.790426 H 0.367674 -0.013009 0.032265 Methylamine-30water-NPT-pos-1_01055 FINAL SINGLE POINT ENERGY -95.739244876157 Magnitude (Debye) : 1.65885 N -0.242664 -2.006674 -0.056275 H -1.220690 -1.955406 0.251444 H -0.245269 -1.663051 -1.015446 C 0.444418 -0.890381 0.650914 H -0.035106 -0.690452 1.654506 H 1.481897 -1.093162 0.829063 H 0.367227 -0.014995 0.055906 Methylamine-30water-NPT-pos-1_01056 FINAL SINGLE POINT ENERGY -95.740418973035 Magnitude (Debye) : 1.60991 N -0.239581 -2.004149 -0.054638 H -1.216974 -1.987381 0.230381 H -0.218365 -1.666387 -1.007388 C 0.439079 -0.898059 0.657668 H -0.023268 -0.706862 1.658843 H 1.475128 -1.117892 0.868209 H 0.366326 -0.008347 0.075391 Methylamine-30water-NPT-pos-1_01057 FINAL SINGLE POINT ENERGY -95.741186117175 Magnitude (Debye) : 1.55087 N -0.236394 -2.000979 -0.052813 H -1.211880 -2.020091 0.208352 H -0.192802 -1.674042 -1.003951 C 0.433152 -0.906220 0.665409 H -0.009303 -0.725482 1.656853 H 1.472074 -1.145740 0.905767 H 0.365918 0.005246 0.091469 Methylamine-30water-NPT-pos-1_01058 FINAL SINGLE POINT ENERGY -95.740795820758 Magnitude (Debye) : 1.48521 N -0.232918 -1.997379 -0.050878 H -1.208067 -2.052400 0.186656 H -0.168761 -1.685532 -1.006642 C 0.427098 -0.914645 0.673907 H 0.003130 -0.745242 1.652892 H 1.469840 -1.175179 0.939296 H 0.367144 0.021570 0.106371 Methylamine-30water-NPT-pos-1_01059 FINAL SINGLE POINT ENERGY -95.739613608924 Magnitude (Debye) : 1.41681 N -0.229058 -1.993533 -0.049030 H -1.207104 -2.083351 0.166186 H -0.146325 -1.700792 -1.014838 C 0.421412 -0.923082 0.682793 H 0.010141 -0.764912 1.652438 H 1.465680 -1.204556 0.966531 H 0.370975 0.035753 0.122608 Methylamine-30water-NPT-pos-1_01060 FINAL SINGLE POINT ENERGY -95.738746233599 Magnitude (Debye) : 1.34912 N -0.224870 -1.989618 -0.047545 H -1.208596 -2.111980 0.147263 H -0.125591 -1.719981 -1.026027 C 0.416484 -0.931311 0.691758 H 0.008663 -0.783496 1.660064 H 1.457851 -1.232390 0.985874 H 0.377971 0.043898 0.142042 Methylamine-30water-NPT-pos-1_01061 FINAL SINGLE POINT ENERGY -95.738846826669 Magnitude (Debye) : 1.28486 N -0.220546 -1.985818 -0.046714 H -1.210440 -2.137170 0.129805 H -0.106654 -1.743072 -1.036916 C 0.412492 -0.939169 0.700749 H -0.002455 -0.800620 1.677027 H 1.445927 -1.257559 0.996710 H 0.388212 0.043962 0.165504 Methylamine-30water-NPT-pos-1_01062 FINAL SINGLE POINT ENERGY -95.739544333513 Magnitude (Debye) : 1.22622 N -0.216339 -1.982339 -0.046769 H -1.210013 -2.157725 0.113652 H -0.089489 -1.769536 -1.044684 C 0.409364 -0.946562 0.710035 H -0.022071 -0.816601 1.700424 H 1.430824 -1.279426 0.999538 H 0.401335 0.036065 0.192730 Methylamine-30water-NPT-pos-1_01063 FINAL SINGLE POINT ENERGY -95.740053496886 Magnitude (Debye) : 1.17463 N -0.212476 -1.979395 -0.047839 H -1.205485 -2.172628 0.098811 H -0.073826 -1.798299 -1.047880 C 0.406825 -0.953501 0.720077 H -0.047391 -0.832139 1.724792 H 1.414712 -1.297930 0.995915 H 0.416667 0.022454 0.222435 Methylamine-30water-NPT-pos-1_01064 FINAL SINGLE POINT ENERGY -95.740001618347 Magnitude (Debye) : 1.13021 N -0.209096 -1.977175 -0.049930 H -1.196674 -2.181314 0.085542 H -0.059067 -1.827895 -1.046787 C 0.404499 -0.960121 0.731320 H -0.075038 -0.847948 1.744564 H 1.400679 -1.313579 0.988210 H 0.433379 0.007124 0.252544 Methylamine-30water-NPT-pos-1_01065 FINAL SINGLE POINT ENERGY -95.739685922787 Magnitude (Debye) : 1.09157 N -0.206220 -1.975809 -0.052928 H -1.185308 -2.183825 0.074303 H -0.044299 -1.856722 -1.043272 C 0.402017 -0.966645 0.744055 H -0.101907 -0.864542 1.755739 H 1.391966 -1.327251 0.979145 H 0.450643 -0.005184 0.280708 Methylamine-30water-NPT-pos-1_01066 FINAL SINGLE POINT ENERGY -95.739754322203 Magnitude (Debye) : 1.05699 N -0.203756 -1.975350 -0.056634 H -1.174661 -2.180763 0.065592 H -0.028423 -1.883336 -1.040089 C 0.399143 -0.973299 0.758333 H -0.125694 -0.882184 1.756570 H 1.390774 -1.339752 0.971235 H 0.467703 -0.010696 0.305124 Methylamine-30water-NPT-pos-1_01067 FINAL SINGLE POINT ENERGY -95.740370026407 Magnitude (Debye) : 1.02578 N -0.201550 -1.975781 -0.060829 H -1.168448 -2.173010 0.059690 H -0.010477 -1.906660 -1.039715 C 0.395887 -0.980204 0.773919 H -0.145231 -0.900882 1.747772 H 1.397159 -1.351342 0.966358 H 0.483815 -0.008352 0.325326 Methylamine-30water-NPT-pos-1_01068 FINAL SINGLE POINT ENERGY -95.740802354904 Magnitude (Debye) : 0.99889 N -0.199474 -1.977049 -0.065341 H -1.169134 -2.161270 0.056363 H 0.009980 -1.926042 -1.043100 C 0.392545 -0.987337 0.790282 H -0.160753 -0.920408 1.732544 H 1.408800 -1.361574 0.965656 H 0.498127 -0.000298 0.342334 Methylamine-30water-NPT-pos-1_01069 FINAL SINGLE POINT ENERGY -95.740159867317 Magnitude (Debye) : 0.97838 N -0.197508 -1.979091 -0.070077 H -1.176523 -2.145735 0.054674 H 0.032603 -1.941142 -1.049145 C 0.389633 -0.994582 0.806654 H -0.173980 -0.940354 1.716283 H 1.421868 -1.369583 0.969720 H 0.509668 0.009300 0.358057 Methylamine-30water-NPT-pos-1_01070 FINAL SINGLE POINT ENERGY -95.738687608095 Magnitude (Debye) : 0.96700 N -0.195747 -1.981842 -0.074989 H -1.187769 -2.126160 0.053069 H 0.056331 -1.951781 -1.055302 C 0.387735 -1.001811 0.822178 H -0.187673 -0.960256 1.705435 H 1.432380 -1.374582 0.978818 H 0.517485 0.016099 0.374449 Methylamine-30water-NPT-pos-1_01071 FINAL SINGLE POINT ENERGY -95.737773553007 Magnitude (Debye) : 0.96823 N -0.194328 -1.985224 -0.080016 H -1.198811 -2.102244 0.049717 H 0.079750 -1.957843 -1.058866 C 0.387283 -1.008937 0.836162 H -0.204259 -0.979782 1.705102 H 1.437324 -1.376255 0.993036 H 0.520817 0.016941 0.392915 Methylamine-30water-NPT-pos-1_01072 FINAL SINGLE POINT ENERGY -95.738305889836 Magnitude (Debye) : 0.98606 N -0.193355 -1.989132 -0.085034 H -1.206126 -2.073965 0.042925 H 0.101558 -1.959262 -1.058138 C 0.388358 -1.015936 0.848316 H -0.224015 -0.998837 1.716425 H 1.435317 -1.374941 1.012346 H 0.519232 0.010503 0.414044 Methylamine-30water-NPT-pos-1_01073 FINAL SINGLE POINT ENERGY -95.739640869324 Magnitude (Debye) : 1.02346 N -0.192838 -1.993436 -0.089839 H -1.207882 -2.041680 0.031435 H 0.120951 -1.956022 -1.053024 C 0.390614 -1.022876 0.858818 H -0.244455 -1.017466 1.736085 H 1.426852 -1.371642 1.036631 H 0.512696 -0.002514 0.437540 Methylamine-30water-NPT-pos-1_01074 FINAL SINGLE POINT ENERGY -95.740634473824 Magnitude (Debye) : 1.08005 N -0.192686 -1.997992 -0.094168 H -1.204360 -2.006019 0.014562 H 0.137812 -1.948176 -1.045003 C 0.393401 -1.029927 0.868127 H -0.261638 -1.035697 1.758440 H 1.414193 -1.367897 1.065700 H 0.501577 -0.019474 0.462281 Methylamine-30water-NPT-pos-1_01075 FINAL SINGLE POINT ENERGY -95.740980166413 Magnitude (Debye) : 1.15118 N -0.192714 -2.002675 -0.097741 H -1.197751 -1.967643 -0.007829 H 0.152655 -1.935847 -1.036531 C 0.395978 -1.037359 0.876764 H -0.272049 -1.053490 1.778150 H 1.400819 -1.365496 1.099264 H 0.486580 -0.036283 0.486538 Methylamine-30water-NPT-pos-1_01076 FINAL SINGLE POINT ENERGY -95.741367816158 Magnitude (Debye) : 1.22921 N -0.192683 -2.007397 -0.100333 H -1.191237 -1.927014 -0.035480 H 0.166311 -1.919235 -1.029988 C 0.397713 -1.045477 0.885155 H -0.273749 -1.070778 1.791656 H 1.390287 -1.366022 1.136801 H 0.468610 -0.048532 0.508472 Methylamine-30water-NPT-pos-1_01077 FINAL SINGLE POINT ENERGY -95.742506541331 Magnitude (Debye) : 1.30645 N -0.192387 -2.012103 -0.101840 H -1.187402 -1.884351 -0.067946 H 0.179457 -1.898698 -1.026525 C 0.398251 -1.054519 0.893561 H -0.266751 -1.087538 1.797656 H 1.384758 -1.370312 1.177257 H 0.448615 -0.053290 0.526840 Methylamine-30water-NPT-pos-1_01078 FINAL SINGLE POINT ENERGY -95.743856409410 Magnitude (Debye) : 1.37753 N -0.191745 -2.016728 -0.102323 H -1.186629 -1.839887 -0.104647 H 0.192282 -1.874876 -1.025452 C 0.397595 -1.064532 0.902044 H -0.253001 -1.103834 1.797149 H 1.384051 -1.378142 1.218747 H 0.427530 -0.050666 0.541547 Methylamine-30water-NPT-pos-1_01079 FINAL SINGLE POINT ENERGY -95.744007879027 Magnitude (Debye) : 1.44057 N -0.190840 -2.021151 -0.101993 H -1.186650 -1.794291 -0.144697 H 0.204532 -1.848790 -1.024578 C 0.396062 -1.075350 0.910472 H -0.236157 -1.119833 1.793282 H 1.385957 -1.388399 1.258567 H 0.406335 -0.043848 0.553597 Methylamine-30water-NPT-pos-1_01080 FINAL SINGLE POINT ENERGY -95.742432927448 Magnitude (Debye) : 1.49683 N -0.189871 -2.025175 -0.101148 H -1.183690 -1.748852 -0.186675 H 0.215897 -1.821843 -1.021265 C 0.394127 -1.086679 0.918585 H -0.220994 -1.135813 1.790776 H 1.387524 -1.399607 1.293654 H 0.386099 -0.037573 0.564515 Methylamine-30water-NPT-pos-1_01081 FINAL SINGLE POINT ENERGY -95.740224689976 Magnitude (Debye) : 1.54935 N -0.189052 -2.028561 -0.100099 H -1.174281 -1.705293 -0.228628 H 0.226475 -1.795663 -1.013512 C 0.392226 -1.098208 0.926113 H -0.212165 -1.152094 1.794449 H 1.386345 -1.410449 1.321228 H 0.367901 -0.036255 0.575720 Methylamine-30water-NPT-pos-1_01082 FINAL SINGLE POINT ENERGY -95.738842992844 Magnitude (Debye) : 1.60125 N -0.188540 -2.031075 -0.099096 H -1.156620 -1.665358 -0.268352 H 0.237048 -1.771859 -1.000593 C 0.390565 -1.109707 0.932958 H -0.212445 -1.168913 1.806900 H 1.381263 -1.420085 1.339329 H 0.352691 -0.042760 0.588153 Methylamine-30water-NPT-pos-1_01083 FINAL SINGLE POINT ENERGY -95.738494249975 Magnitude (Debye) : 1.65403 N -0.188395 -2.032537 -0.098291 H -1.131124 -1.630383 -0.303803 H 0.249105 -1.751818 -0.983189 C 0.389022 -1.121071 0.939320 H -0.221548 -1.186291 1.826897 H 1.372576 -1.428276 1.347130 H 0.341141 -0.057864 0.602156 Methylamine-30water-NPT-pos-1_01084 FINAL SINGLE POINT ENERGY -95.738261952264 Magnitude (Debye) : 1.70619 N -0.188574 -2.032864 -0.097730 H -1.100408 -1.600955 -0.333474 H 0.264645 -1.736582 -0.963116 C 0.387201 -1.132339 0.945633 H -0.236586 -1.204032 1.850058 H 1.361973 -1.435412 1.345023 H 0.333550 -0.080131 0.617450 Methylamine-30water-NPT-pos-1_01085 FINAL SINGLE POINT ENERGY -95.737531863748 Magnitude (Debye) : 1.75263 N -0.188936 -2.032095 -0.097376 H -1.068793 -1.576738 -0.356705 H 0.285741 -1.726872 -0.942677 C 0.384587 -1.143683 0.952395 H -0.253613 -1.221860 1.871115 H 1.352251 -1.442431 1.334486 H 0.329811 -0.106070 0.633200 Methylamine-30water-NPT-pos-1_01086 FINAL SINGLE POINT ENERGY -95.736750574304 Magnitude (Debye) : 1.78573 N -0.189270 -2.030364 -0.097162 H -1.041323 -1.556559 -0.373812 H 0.313874 -1.723238 -0.923748 C 0.380708 -1.155358 0.960009 H -0.269006 -1.239554 1.885860 H 1.346685 -1.450600 1.317692 H 0.329467 -0.130777 0.648199 Methylamine-30water-NPT-pos-1_01087 FINAL SINGLE POINT ENERGY -95.737035159448 Magnitude (Debye) : 1.79801 N -0.189348 -2.027836 -0.097066 H -1.022213 -1.538916 -0.385879 H 0.349224 -1.726232 -0.906942 C 0.375263 -1.167608 0.968716 H -0.280194 -1.257027 1.892046 H 1.347884 -1.461087 1.296878 H 0.331877 -0.149341 0.661292 Methylamine-30water-NPT-pos-1_01088 FINAL SINGLE POINT ENERGY -95.738754547605 Magnitude (Debye) : 1.78510 N -0.189007 -2.024629 -0.097152 H -1.013236 -1.522816 -0.394228 H 0.390260 -1.736400 -0.891374 C 0.368242 -1.180539 0.978559 H -0.285971 -1.274362 1.889626 H 1.356445 -1.474456 1.273735 H 0.336428 -0.158840 0.671971 Methylamine-30water-NPT-pos-1_01089 FINAL SINGLE POINT ENERGY -95.740705663389 Magnitude (Debye) : 1.74752 N -0.188208 -2.020787 -0.097559 H -1.013034 -1.508391 -0.399917 H 0.433964 -1.754048 -0.875218 C 0.359978 -1.194020 0.989352 H -0.286668 -1.291823 1.880785 H 1.370276 -1.490395 1.249232 H 0.342653 -0.159779 0.680801 Methylamine-30water-NPT-pos-1_01090 FINAL SINGLE POINT ENERGY -95.741191126826 Magnitude (Debye) : 1.69059 N -0.187032 -2.016309 -0.098436 H -1.017877 -1.496752 -0.403635 H 0.476632 -1.778927 -0.856686 C 0.351104 -1.207699 1.000660 H -0.284221 -1.309870 1.869830 H 1.385254 -1.507890 1.223964 H 0.350144 -0.155731 0.689293 Methylamine-30water-NPT-pos-1_01091 FINAL SINGLE POINT ENERGY -95.739890255441 Magnitude (Debye) : 1.62287 N -0.185634 -2.011211 -0.099861 H -1.023302 -1.489253 -0.405965 H 0.514855 -1.810106 -0.834864 C 0.342408 -1.221126 1.011860 H -0.281846 -1.329127 1.862577 H 1.396775 -1.525699 1.198662 H 0.358414 -0.151527 0.699346 Methylamine-30water-NPT-pos-1_01092 FINAL SINGLE POINT ENERGY -95.738202843776 Magnitude (Debye) : 1.55351 N -0.184182 -2.005584 -0.101790 H -1.025645 -1.486741 -0.407699 H 0.546313 -1.846076 -0.810149 C 0.334626 -1.233883 1.022305 H -0.282881 -1.350241 1.864652 H 1.401201 -1.542798 1.174463 H 0.366823 -0.151396 0.712677 Methylamine-30water-NPT-pos-1_01093 FINAL SINGLE POINT ENERGY -95.737512608653 Magnitude (Debye) : 1.48978 N -0.182837 -1.999615 -0.104049 H -1.022971 -1.489103 -0.410015 H 0.570195 -1.885033 -0.784249 C 0.328208 -1.245692 1.031590 H -0.288876 -1.373575 1.878835 H 1.396708 -1.558652 1.152883 H 0.374612 -0.157884 0.730481 Methylamine-30water-NPT-pos-1_01094 FINAL SINGLE POINT ENERGY -95.737617828763 Magnitude (Debye) : 1.43566 N -0.181724 -1.993574 -0.106361 H -1.015432 -1.495157 -0.414492 H 0.587189 -1.925232 -0.759818 C 0.323183 -1.256460 1.039730 H -0.298355 -1.398914 1.903334 H 1.383616 -1.573329 1.135627 H 0.381001 -0.171458 0.753299 Methylamine-30water-NPT-pos-1_01095 FINAL SINGLE POINT ENERGY -95.737456318418 Magnitude (Debye) : 1.39134 N -0.180909 -1.987777 -0.108409 H -1.005082 -1.502787 -0.423001 H 0.598985 -1.965284 -0.739689 C 0.319211 -1.266278 1.047083 H -0.307636 -1.425477 1.932821 H 1.364378 -1.587518 1.124357 H 0.385299 -0.190488 0.780992 Methylamine-30water-NPT-pos-1_01096 FINAL SINGLE POINT ENERGY -95.736773783752 Magnitude (Debye) : 1.35367 N -0.180383 -1.982533 -0.109914 H -0.995028 -1.509437 -0.437382 H 0.607320 -2.004273 -0.725923 C 0.315759 -1.275380 1.054137 H -0.312822 -1.452247 1.961116 H 1.343200 -1.602426 1.120444 H 0.387023 -0.211479 0.812811 Methylamine-30water-NPT-pos-1_01097 FINAL SINGLE POINT ENERGY -95.736445763283 Magnitude (Debye) : 1.31744 N -0.180091 -1.978077 -0.110721 H -0.987820 -1.512979 -0.458860 H 0.613005 -2.041606 -0.719081 C 0.312286 -1.284079 1.061321 H -0.311288 -1.478322 1.983291 H 1.325044 -1.619460 1.124760 H 0.385989 -0.229757 0.847605 Methylamine-30water-NPT-pos-1_01098 FINAL SINGLE POINT ENERGY -95.737411963214 Magnitude (Debye) : 1.27770 N -0.180021 -1.974522 -0.110850 H -0.983766 -1.512599 -0.487333 H 0.615596 -2.076742 -0.718135 C 0.308420 -1.292689 1.068901 H -0.302222 -1.503137 1.996569 H 1.313912 -1.639623 1.137495 H 0.382337 -0.240871 0.884175 Methylamine-30water-NPT-pos-1_01099 FINAL SINGLE POINT ENERGY -95.739479661245 Magnitude (Debye) : 1.23238 N -0.180262 -1.971850 -0.110480 H -0.980513 -1.509008 -0.521025 H 0.613941 -2.109014 -0.721047 C 0.304104 -1.301411 1.076938 H -0.286645 -1.526576 2.000530 H 1.311071 -1.662818 1.158045 H 0.376456 -0.242508 0.921640 Methylamine-30water-NPT-pos-1_01100 FINAL SINGLE POINT ENERGY -95.741322445925 Magnitude (Debye) : 1.18394 N -0.180975 -1.969950 -0.109867 H -0.974353 -1.503767 -0.556875 H 0.607141 -2.137713 -0.725576 C 0.299639 -1.310236 1.085289 H -0.267240 -1.549038 1.997079 H 1.314555 -1.687575 1.184994 H 0.368868 -0.235793 0.959537 Methylamine-30water-NPT-pos-1_01101 FINAL SINGLE POINT ENERGY -95.741793648857 Magnitude (Debye) : 1.13928 N -0.182326 -1.968686 -0.109248 H -0.962092 -1.498306 -0.591434 H 0.595297 -2.162332 -0.729937 C 0.295569 -1.318957 1.093649 H -0.248023 -1.571453 1.990199 H 1.320387 -1.711490 1.216250 H 0.360118 -0.224827 0.997587 Methylamine-30water-NPT-pos-1_01102 FINAL SINGLE POINT ENERGY -95.741081376451 Magnitude (Debye) : 1.10749 N -0.184425 -1.967948 -0.108760 H -0.942295 -1.493253 -0.621756 H 0.579790 -2.182819 -0.733147 C 0.292483 -1.327274 1.101655 H -0.233609 -1.595127 1.985055 H 1.324446 -1.732035 1.249355 H 0.350733 -0.214865 1.035388 Methylamine-30water-NPT-pos-1_01103 FINAL SINGLE POINT ENERGY -95.740344207953 Magnitude (Debye) : 1.09650 N -0.187303 -1.967675 -0.108414 H -0.915700 -1.488133 -0.646038 H 0.563102 -2.199686 -0.735040 C 0.290808 -1.334928 1.109044 H -0.227898 -1.621212 1.986027 H 1.323806 -1.747231 1.281858 H 0.341170 -0.210507 1.072311 Methylamine-30water-NPT-pos-1_01104 FINAL SINGLE POINT ENERGY -95.740306217336 Magnitude (Debye) : 1.11055 N -0.190891 -1.967872 -0.108093 H -0.885009 -1.481340 -0.663926 H 0.548237 -2.213899 -0.735946 C 0.290655 -1.341824 1.115826 H -0.232598 -1.649912 1.994331 H 1.317286 -1.756016 1.311648 H 0.331773 -0.214635 1.107554 Methylamine-30water-NPT-pos-1_01105 FINAL SINGLE POINT ENERGY -95.740606898601 Magnitude (Debye) : 1.14882 N -0.195024 -1.968599 -0.107610 H -0.854093 -1.470391 -0.676412 H 0.537832 -2.226551 -0.736107 C 0.291774 -1.348078 1.122315 H -0.246691 -1.680027 2.007228 H 1.305527 -1.758366 1.337213 H 0.322736 -0.227968 1.140276 Methylamine-30water-NPT-pos-1_01106 FINAL SINGLE POINT ENERGY -95.740645567327 Magnitude (Debye) : 1.20491 N -0.199468 -1.969946 -0.106790 H -0.826617 -1.452657 -0.685112 H 0.533306 -2.238455 -0.735144 C 0.293637 -1.353991 1.128961 H -0.267262 -1.709348 2.019702 H 1.290895 -1.755297 1.357807 H 0.314094 -0.248932 1.169710 Methylamine-30water-NPT-pos-1_01107 FINAL SINGLE POINT ENERGY -95.740243959480 Magnitude (Debye) : 1.26798 N -0.204012 -1.971957 -0.105579 H -0.804455 -1.426548 -0.691024 H 0.534481 -2.249870 -0.731931 C 0.295565 -1.359973 1.136141 H -0.290813 -1.735524 2.026884 H 1.277158 -1.748728 1.373501 H 0.305730 -0.273770 1.195277 Methylamine-30water-NPT-pos-1_01108 FINAL SINGLE POINT ENERGY -95.739686038495 Magnitude (Debye) : 1.32650 N -0.208536 -1.974554 -0.104081 H -0.786856 -1.392521 -0.693577 H 0.539878 -2.260493 -0.724995 C 0.296869 -1.366463 1.144031 H -0.314182 -1.756740 2.025552 H 1.268697 -1.741080 1.385019 H 0.297420 -0.297184 1.216641 Methylamine-30water-NPT-pos-1_01109 FINAL SINGLE POINT ENERGY -95.739627294925 Magnitude (Debye) : 1.37273 N -0.213013 -1.977510 -0.102501 H -0.771100 -1.353104 -0.690880 H 0.547474 -2.269710 -0.713186 C 0.297000 -1.373837 1.152611 H -0.334997 -1.772039 2.014600 H 1.269023 -1.734547 1.393309 H 0.288903 -0.313843 1.233670 Methylamine-30water-NPT-pos-1_01110 FINAL SINGLE POINT ENERGY -95.740450311500 Magnitude (Debye) : 1.40525 N -0.217469 -1.980510 -0.101024 H -0.753993 -1.311946 -0.680924 H 0.555474 -2.276942 -0.696209 C 0.295707 -1.382291 1.161735 H -0.351925 -1.781439 1.995042 H 1.279074 -1.730315 1.399009 H 0.280006 -0.320602 1.246278 Methylamine-30water-NPT-pos-1_01111 FINAL SINGLE POINT ENERGY -95.741444827287 Magnitude (Debye) : 1.42836 N -0.221927 -1.983236 -0.099723 H -0.733130 -1.272627 -0.662716 H 0.562823 -2.281918 -0.674842 C 0.293110 -1.391742 1.171187 H -0.364898 -1.785964 1.969922 H 1.296459 -1.728268 1.402195 H 0.270767 -0.318095 1.254288 Methylamine-30water-NPT-pos-1_01112 FINAL SINGLE POINT ENERGY -95.741345922708 Magnitude (Debye) : 1.44952 N -0.226392 -1.985437 -0.098535 H -0.707493 -1.237776 -0.636812 H 0.569357 -2.284788 -0.650801 C 0.289646 -1.401833 1.180686 H -0.375289 -1.787587 1.944104 H 1.316371 -1.727420 1.402595 H 0.261454 -0.310364 1.257485 Methylamine-30water-NPT-pos-1_01113 FINAL SINGLE POINT ENERGY -95.739781103806 Magnitude (Debye) : 1.47615 N -0.230832 -1.986976 -0.097275 H -0.677519 -1.208520 -0.605332 H 0.575588 -2.286033 -0.626319 C 0.285906 -1.412061 1.189878 H -0.385699 -1.788898 1.923553 H 1.333447 -1.726661 1.400023 H 0.252462 -0.302877 1.255825 Methylamine-30water-NPT-pos-1_01114 FINAL SINGLE POINT ENERGY -95.737731809818 Magnitude (Debye) : 1.51306 N -0.235159 -1.987849 -0.095694 H -0.644838 -1.184246 -0.571636 H 0.582200 -2.286243 -0.603578 C 0.282421 -1.421942 1.198414 H -0.398847 -1.792309 1.913712 H 1.343383 -1.725298 1.394687 H 0.244166 -0.300507 1.249610 Methylamine-30water-NPT-pos-1_01115 FINAL SINGLE POINT ENERGY -95.736354215900 Magnitude (Debye) : 1.56123 N -0.239231 -1.988181 -0.093536 H -0.611749 -1.162886 -0.539676 H 0.589473 -2.285873 -0.584193 C 0.279444 -1.431176 1.206104 H -0.415668 -1.798956 1.917328 H 1.343864 -1.723291 1.387281 H 0.236804 -0.306332 1.239531 Methylamine-30water-NPT-pos-1_01116 FINAL SINGLE POINT ENERGY -95.735715882725 Magnitude (Debye) : 1.61783 N -0.242875 -1.988160 -0.090619 H -0.580441 -1.141948 -0.513061 H 0.596937 -2.285097 -0.568955 C 0.276816 -1.439720 1.213005 H -0.434105 -1.808157 1.933306 H 1.334957 -1.721272 1.378935 H 0.230437 -0.321158 1.226605 Methylamine-30water-NPT-pos-1_01117 FINAL SINGLE POINT ENERGY -95.735052484456 Magnitude (Debye) : 1.67657 N -0.245941 -1.987906 -0.086886 H -0.552267 -1.120124 -0.494136 H 0.603452 -2.283836 -0.557902 C 0.274031 -1.447749 1.219346 H -0.449938 -1.817964 1.957669 H 1.319138 -1.720448 1.371059 H 0.224938 -0.343410 1.212053 Methylamine-30water-NPT-pos-1_01118 FINAL SINGLE POINT ENERGY -95.733878011846 Magnitude (Debye) : 1.72893 N -0.248350 -1.987376 -0.082415 H -0.527525 -1.098403 -0.483573 H 0.607661 -2.281931 -0.550595 C 0.270437 -1.455555 1.225383 H -0.458817 -1.826245 1.985578 H 1.300878 -1.722411 1.365139 H 0.220040 -0.369317 1.197155 Methylamine-30water-NPT-pos-1_01119 FINAL SINGLE POINT ENERGY -95.732650614604 Magnitude (Debye) : 1.76658 N -0.250100 -1.986384 -0.077377 H -0.505874 -1.079724 -0.480662 H 0.608515 -2.279375 -0.546428 C 0.265450 -1.463469 1.231305 H -0.457816 -1.831466 2.012889 H 1.285461 -1.728771 1.362474 H 0.215413 -0.393618 1.183121 Methylamine-30water-NPT-pos-1_01120 FINAL SINGLE POINT ENERGY -95.732471436211 Magnitude (Debye) : 1.78380 N -0.251252 -1.984719 -0.071972 H -0.486945 -1.067484 -0.483986 H 0.605626 -2.276492 -0.544832 C 0.258766 -1.471773 1.237227 H -0.446046 -1.832993 2.036882 H 1.276938 -1.740571 1.363870 H 0.210839 -0.411108 1.171034 Methylamine-30water-NPT-pos-1_01121 FINAL SINGLE POINT ENERGY -95.733715760511 Magnitude (Debye) : 1.77895 N -0.251909 -1.982256 -0.066379 H -0.470715 -1.064047 -0.492024 H 0.599362 -2.273977 -0.545356 C 0.250506 -1.480582 1.243177 H -0.424690 -1.831143 2.056523 H 1.276159 -1.757709 1.369407 H 0.206397 -0.418776 1.161911 Methylamine-30water-NPT-pos-1_01122 FINAL SINGLE POINT ENERGY -95.735313839734 Magnitude (Debye) : 1.75459 N -0.252195 -1.979015 -0.060729 H -0.457600 -1.069888 -0.503516 H 0.590709 -2.272816 -0.547623 C 0.241219 -1.489749 1.249084 H -0.396803 -1.827113 2.072563 H 1.280465 -1.778814 1.378439 H 0.202534 -0.417251 1.156820 Methylamine-30water-NPT-pos-1_01123 FINAL SINGLE POINT ENERGY -95.735903723712 Magnitude (Debye) : 1.71684 N -0.252230 -1.975174 -0.055101 H -0.448376 -1.083377 -0.517656 H 0.580935 -2.274103 -0.551198 C 0.231715 -1.498874 1.254751 H -0.366869 -1.822778 2.087409 H 1.285319 -1.801718 1.389822 H 0.199912 -0.410326 1.156866 Methylamine-30water-NPT-pos-1_01124 FINAL SINGLE POINT ENERGY -95.735354195335 Magnitude (Debye) : 1.67390 N -0.252107 -1.971041 -0.049528 H -0.444006 -1.101178 -0.534112 H 0.571189 -2.278818 -0.555428 C 0.222826 -1.507449 1.259912 H -0.339893 -1.820263 2.104394 H 1.286415 -1.824164 1.402228 H 0.199157 -0.403015 1.162978 Methylamine-30water-NPT-pos-1_01125 FINAL SINGLE POINT ENERGY -95.734746189952 Magnitude (Debye) : 1.63383 N -0.251881 -1.966989 -0.044037 H -0.445375 -1.119278 -0.552790 H 0.562155 -2.287596 -0.559340 C 0.215191 -1.515029 1.264371 H -0.319985 -1.821234 2.126077 H 1.281002 -1.844341 1.414406 H 0.200675 -0.399649 1.175675 Methylamine-30water-NPT-pos-1_01126 FINAL SINGLE POINT ENERGY -95.734944406478 Magnitude (Debye) : 1.60208 N -0.251588 -1.963337 -0.038692 H -0.452918 -1.134492 -0.573251 H 0.553914 -2.300543 -0.561691 C 0.209113 -1.521340 1.268167 H -0.309122 -1.826213 2.152285 H 1.268323 -1.861158 1.425361 H 0.204582 -0.402805 1.194932 Methylamine-30water-NPT-pos-1_01127 FINAL SINGLE POINT ENERGY -95.735722983129 Magnitude (Debye) : 1.57940 N -0.251272 -1.960247 -0.033634 H -0.466313 -1.145704 -0.594079 H 0.546060 -2.317216 -0.561179 C 0.204554 -1.526315 1.271601 H -0.307064 -1.834496 2.179618 H 1.249567 -1.874346 1.434472 H 0.210734 -0.412933 1.220201 Methylamine-30water-NPT-pos-1_01128 FINAL SINGLE POINT ENERGY -95.736353531263 Magnitude (Debye) : 1.56116 N -0.251011 -1.957716 -0.029069 H -0.484415 -1.153973 -0.612797 H 0.537995 -2.336763 -0.556768 C 0.201222 -1.530055 1.275116 H -0.312324 -1.844709 2.202970 H 1.227642 -1.884476 1.441558 H 0.218789 -0.428366 1.250510 Methylamine-30water-NPT-pos-1_01129 FINAL SINGLE POINT ENERGY -95.736613778303 Magnitude (Debye) : 1.53906 N -0.250917 -1.955647 -0.025195 H -0.505516 -1.161502 -0.626564 H 0.529253 -2.358165 -0.547985 C 0.198693 -1.532786 1.279119 H -0.323206 -1.855489 2.217592 H 1.206684 -1.892864 1.446886 H 0.228292 -0.445648 1.284635 Methylamine-30water-NPT-pos-1_01130 FINAL SINGLE POINT ENERGY -95.737033098941 Magnitude (Debye) : 1.50459 N -0.251118 -1.953932 -0.022119 H -0.527773 -1.170340 -0.633153 H 0.519707 -2.380467 -0.535079 C 0.196525 -1.534807 1.283877 H -0.338317 -1.865891 2.220369 H 1.191090 -1.901235 1.451036 H 0.238785 -0.460364 1.321290 Methylamine-30water-NPT-pos-1_01131 FINAL SINGLE POINT ENERGY -95.738257170664 Magnitude (Debye) : 1.45282 N -0.251728 -1.952509 -0.019802 H -0.549635 -1.181489 -0.631690 H 0.509623 -2.402914 -0.519009 C 0.194386 -1.536407 1.289489 H -0.356701 -1.875518 2.210244 H 1.184011 -1.911096 1.454643 H 0.249875 -0.468636 1.359250 Methylamine-30water-NPT-pos-1_01132 FINAL SINGLE POINT ENERGY -95.740101839915 Magnitude (Debye) : 1.38479 N -0.252810 -1.951382 -0.018048 H -0.570169 -1.194523 -0.622965 H 0.499533 -2.424969 -0.501238 C 0.192177 -1.537771 1.295908 H -0.377883 -1.884524 2.188217 H 1.185924 -1.923060 1.458121 H 0.261226 -0.468820 1.397320 Methylamine-30water-NPT-pos-1_01133 FINAL SINGLE POINT ENERGY -95.741425572739 Magnitude (Debye) : 1.30772 N -0.254349 -1.950629 -0.016542 H -0.589217 -1.207613 -0.609320 H 0.489993 -2.446216 -0.483419 C 0.190067 -1.538921 1.302967 H -0.401937 -1.893559 2.157191 H 1.194336 -1.936595 1.461600 H 0.272467 -0.462318 1.434207 Methylamine-30water-NPT-pos-1_01134 FINAL SINGLE POINT ENERGY -95.741306620062 Magnitude (Debye) : 1.23282 N -0.256246 -1.950389 -0.014917 H -0.607284 -1.218038 -0.594083 H 0.481336 -2.466172 -0.467084 C 0.188416 -1.539742 1.310415 H -0.429460 -1.903631 2.121519 H 1.204889 -1.950386 1.465087 H 0.283116 -0.452828 1.468492 Methylamine-30water-NPT-pos-1_01135 FINAL SINGLE POINT ENERGY -95.740032635730 Magnitude (Debye) : 1.17114 N -0.258348 -1.950775 -0.012856 H -0.625023 -1.223305 -0.580479 H 0.473536 -2.484133 -0.453448 C 0.187607 -1.540069 1.317963 H -0.461187 -1.915738 2.085991 H 1.212989 -1.962969 1.468669 H 0.292589 -0.444689 1.498775 Methylamine-30water-NPT-pos-1_01136 FINAL SINGLE POINT ENERGY -95.738579630482 Magnitude (Debye) : 1.12999 N -0.260522 -1.951782 -0.010181 H -0.642473 -1.222553 -0.570354 H 0.466272 -2.499175 -0.443359 C 0.187872 -1.539795 1.325373 H -0.497104 -1.930247 2.054356 H 1.215074 -1.973258 1.472623 H 0.300273 -0.441421 1.523902 Methylamine-30water-NPT-pos-1_01137 FINAL SINGLE POINT ENERGY -95.737385232034 Magnitude (Debye) : 1.11135 N -0.262713 -1.953232 -0.006893 H -0.658577 -1.217242 -0.563575 H 0.459146 -2.510320 -0.437365 C 0.189152 -1.538961 1.332541 H -0.535498 -1.946331 2.028265 H 1.209309 -1.980852 1.477413 H 0.305628 -0.444876 1.543153 Methylamine-30water-NPT-pos-1_01138 FINAL SINGLE POINT ENERGY -95.736211474508 Magnitude (Debye) : 1.11239 N -0.264943 -1.954837 -0.003119 H -0.671488 -1.210422 -0.558599 H 0.451926 -2.516780 -0.435804 C 0.191068 -1.537788 1.339474 H -0.572890 -1.961991 2.007480 H 1.195890 -1.986166 1.483662 H 0.308288 -0.454888 1.556333 Methylamine-30water-NPT-pos-1_01139 FINAL SINGLE POINT ENERGY -95.734878903779 Magnitude (Debye) : 1.12679 N -0.267273 -1.956303 0.000975 H -0.679411 -1.205214 -0.553613 H 0.444668 -2.518138 -0.438839 C 0.193003 -1.536636 1.346205 H -0.605036 -1.974712 1.991012 H 1.177065 -1.990445 1.492104 H 0.308144 -0.469229 1.563800 Methylamine-30water-NPT-pos-1_01140 FINAL SINGLE POINT ENERGY -95.733691124594 Magnitude (Debye) : 1.14694 N -0.269743 -1.957434 0.005258 H -0.681340 -1.203560 -0.547439 H 0.437702 -2.514378 -0.446427 C 0.194246 -1.535929 1.352716 H -0.628260 -1.982252 1.978141 H 1.156734 -1.995588 1.503513 H 0.305402 -0.483943 1.566391 Methylamine-30water-NPT-pos-1_01141 FINAL SINGLE POINT ENERGY -95.733358517729 Magnitude (Debye) : 1.16645 N -0.272340 -1.958177 0.009660 H -0.677434 -1.205606 -0.539933 H 0.431524 -2.505787 -0.458244 C 0.194157 -1.536066 1.358915 H -0.640385 -1.983179 1.968867 H 1.139365 -2.003636 1.518560 H 0.300550 -0.494323 1.565197 Methylamine-30water-NPT-pos-1_01142 FINAL SINGLE POINT ENERGY -95.734410748728 Magnitude (Debye) : 1.18199 N -0.274984 -1.958640 0.014182 H -0.669023 -1.209670 -0.531983 H 0.426641 -2.492804 -0.473617 C 0.192368 -1.537321 1.364676 H -0.641214 -1.977114 1.963976 H 1.128267 -2.015883 1.537563 H 0.294250 -0.496637 1.561182 Methylamine-30water-NPT-pos-1_01143 FINAL SINGLE POINT ENERGY -95.736436774803 Magnitude (Debye) : 1.19384 N -0.277543 -1.959054 0.018866 H -0.658253 -1.212757 -0.525124 H 0.423448 -2.475890 -0.491479 C 0.188925 -1.539754 1.369883 H -0.632683 -1.964789 1.964969 H 1.124056 -2.032019 1.560200 H 0.287189 -0.489972 1.554826 Methylamine-30water-NPT-pos-1_01144 FINAL SINGLE POINT ENERGY -95.738306354692 Magnitude (Debye) : 1.20518 N -0.279879 -1.959672 0.023751 H -0.647382 -1.211726 -0.520735 H 0.422170 -2.455463 -0.510411 C 0.184298 -1.543164 1.374435 H -0.618664 -1.947925 1.973913 H 1.124509 -2.049990 1.585389 H 0.279991 -0.476818 1.546071 Methylamine-30water-NPT-pos-1_01145 FINAL SINGLE POINT ENERGY -95.739385573533 Magnitude (Debye) : 1.22085 N -0.281908 -1.960645 0.028811 H -0.637946 -1.204816 -0.519024 H 0.422881 -2.431921 -0.528760 C 0.179197 -1.547160 1.378240 H -0.604143 -1.928789 1.992985 H 1.125916 -2.066778 1.611475 H 0.273221 -0.461883 1.534620 Methylamine-30water-NPT-pos-1_01146 FINAL SINGLE POINT ENERGY -95.739981697681 Magnitude (Debye) : 1.24604 N -0.283639 -1.961944 0.033918 H -0.630352 -1.192592 -0.518479 H 0.425571 -2.405723 -0.544826 C 0.174287 -1.551319 1.381246 H -0.593506 -1.909324 2.023434 H 1.124757 -2.079473 1.636617 H 0.267410 -0.450122 1.520313 Methylamine-30water-NPT-pos-1_01147 FINAL SINGLE POINT ENERGY -95.740526453119 Magnitude (Debye) : 1.28492 N -0.285153 -1.963389 0.038876 H -0.624188 -1.177538 -0.516344 H 0.430230 -2.377486 -0.557077 C 0.169935 -1.555332 1.383533 H -0.588579 -1.890277 2.064169 H 1.118776 -2.086049 1.659167 H 0.263052 -0.445228 1.503331 Methylamine-30water-NPT-pos-1_01148 FINAL SINGLE POINT ENERGY -95.740932074525 Magnitude (Debye) : 1.33864 N -0.286560 -1.964751 0.043496 H -0.618917 -1.162730 -0.509754 H 0.436920 -2.348025 -0.564345 C 0.166123 -1.559060 1.385370 H -0.588048 -1.871090 2.111169 H 1.107402 -2.085717 1.677936 H 0.260600 -0.448871 1.484219 Methylamine-30water-NPT-pos-1_01149 FINAL SINGLE POINT ENERGY -95.740879213005 Magnitude (Debye) : 1.40353 N -0.287960 -1.965849 0.047660 H -0.614408 -1.150586 -0.496740 H 0.445799 -2.318317 -0.565965 C 0.162551 -1.562500 1.387151 H -0.588812 -1.850676 2.158529 H 1.091811 -2.079022 1.692359 H 0.260451 -0.460468 1.463797 Methylamine-30water-NPT-pos-1_01150 FINAL SINGLE POINT ENERGY -95.740259031516 Magnitude (Debye) : 1.47128 N -0.289417 -1.966610 0.051345 H -0.611141 -1.142192 -0.476751 H 0.457078 -2.289393 -0.561798 C 0.158802 -1.565711 1.389260 H -0.587867 -1.828276 2.200307 H 1.074769 -2.067749 1.702570 H 0.262957 -0.477269 1.443013 Methylamine-30water-NPT-pos-1_01151 FINAL SINGLE POINT ENERGY -95.739278301630 Magnitude (Debye) : 1.53178 N -0.290948 -1.967099 0.054630 H -0.610169 -1.137111 -0.450718 H 0.470913 -2.262162 -0.552171 C 0.154464 -1.568778 1.391974 H -0.583409 -1.803816 2.231924 H 1.060155 -2.054619 1.709337 H 0.268436 -0.494855 1.422785 Methylamine-30water-NPT-pos-1_01152 FINAL SINGLE POINT ENERGY -95.738507198433 Magnitude (Debye) : 1.57689 N -0.292525 -1.967499 0.057665 H -0.612915 -1.133612 -0.420768 H 0.487251 -2.237230 -0.537723 C 0.149239 -1.571772 1.395440 H -0.575121 -1.777885 2.250804 H 1.051917 -2.042621 1.713745 H 0.277156 -0.508296 1.403849 Methylamine-30water-NPT-pos-1_01153 FINAL SINGLE POINT ENERGY -95.738427347875 Magnitude (Debye) : 1.60292 N -0.294076 -1.968049 0.060633 H -0.620791 -1.129393 -0.389600 H 0.505648 -2.214739 -0.519249 C 0.143073 -1.574680 1.399680 H -0.564137 -1.751569 2.256587 H 1.052508 -2.034047 1.716642 H 0.289245 -0.513963 1.386691 Methylamine-30water-NPT-pos-1_01154 FINAL SINGLE POINT ENERGY -95.738642169781 Magnitude (Debye) : 1.61132 N -0.295520 -1.968940 0.063694 H -0.634672 -1.122820 -0.359642 H 0.525193 -2.194354 -0.497620 C 0.136268 -1.577348 1.404596 H -0.552957 -1.726268 2.251243 H 1.061551 -2.029742 1.718168 H 0.304514 -0.511166 1.371638 Methylamine-30water-NPT-pos-1_01155 FINAL SINGLE POINT ENERGY -95.738031782831 Magnitude (Debye) : 1.60764 N -0.296800 -1.970212 0.066942 H -0.654390 -1.114135 -0.332381 H 0.544607 -2.175370 -0.473814 C 0.129484 -1.579475 1.409935 H -0.545316 -1.703499 2.239027 H 1.075803 -2.029108 1.717791 H 0.322305 -0.502385 1.359041 Methylamine-30water-NPT-pos-1_01156 FINAL SINGLE POINT ENERGY -95.736201640211 Magnitude (Debye) : 1.59959 N -0.297910 -1.971733 0.070414 H -0.678633 -1.105698 -0.308284 H 0.562503 -2.156921 -0.449003 C 0.123582 -1.580699 1.415300 H -0.545627 -1.684614 2.225792 H 1.090458 -2.030806 1.714827 H 0.341519 -0.491902 1.349371 Methylamine-30water-NPT-pos-1_01157 FINAL SINGLE POINT ENERGY -95.734330019307 Magnitude (Debye) : 1.59447 N -0.298894 -1.973266 0.074122 H -0.705371 -1.100964 -0.287252 H 0.577674 -2.138193 -0.424595 C 0.119348 -1.580718 1.420276 H -0.557504 -1.670462 2.216994 H 1.100823 -2.033551 1.708998 H 0.360808 -0.483975 1.343165 Methylamine-30water-NPT-pos-1_01158 FINAL SINGLE POINT ENERGY -95.733711925030 Magnitude (Debye) : 1.59673 N -0.299814 -1.974580 0.078098 H -0.732548 -1.103017 -0.269167 H 0.589319 -2.118590 -0.402197 C 0.117196 -1.579368 1.424660 H -0.581613 -1.661155 2.214907 H 1.103511 -2.036624 1.700703 H 0.378817 -0.481560 1.340899 Methylamine-30water-NPT-pos-1_01159 FINAL SINGLE POINT ENERGY -95.734245918299 Magnitude (Debye) : 1.60671 N -0.300724 -1.975528 0.082403 H -0.758672 -1.113476 -0.254201 H 0.597123 -2.097823 -0.383490 C 0.117022 -1.576648 1.428577 H -0.614634 -1.656154 2.217445 H 1.097065 -2.040093 1.691027 H 0.394413 -0.485748 1.342863 Methylamine-30water-NPT-pos-1_01160 FINAL SINGLE POINT ENERGY -95.734994395118 Magnitude (Debye) : 1.62059 N -0.301640 -1.976098 0.087122 H -0.783191 -1.132063 -0.242871 H 0.601204 -2.075890 -0.370037 C 0.118284 -1.572698 1.432354 H -0.650589 -1.654587 2.219924 H 1.082185 -2.044869 1.681604 H 0.406876 -0.495662 1.349078 Methylamine-30water-NPT-pos-1_01161 FINAL SINGLE POINT ENERGY -95.735452506429 Magnitude (Debye) : 1.63163 N -0.302515 -1.976402 0.092342 H -0.806634 -1.156709 -0.235935 H 0.601918 -2.053001 -0.363061 C 0.120206 -1.567757 1.436306 H -0.683257 -1.655532 2.217790 H 1.061567 -2.052624 1.674395 H 0.416059 -0.508611 1.359290 Methylamine-30water-NPT-pos-1_01162 FINAL SINGLE POINT ENERGY -95.735931726416 Magnitude (Debye) : 1.63234 N -0.303235 -1.976628 0.098123 H -0.830419 -1.184219 -0.234170 H 0.599615 -2.029448 -0.363246 C 0.121978 -1.562129 1.440610 H -0.707894 -1.658149 2.208215 H 1.039209 -2.065443 1.671378 H 0.422447 -0.520557 1.373017 Methylamine-30water-NPT-pos-1_01163 FINAL SINGLE POINT ENERGY -95.737267657945 Magnitude (Debye) : 1.61716 N -0.303646 -1.976946 0.104466 H -0.856200 -1.211494 -0.237972 H 0.594441 -2.005524 -0.370615 C 0.122944 -1.556150 1.445277 H -0.721976 -1.661736 2.190526 H 1.018970 -2.085056 1.674112 H 0.427041 -0.527115 1.389667 Methylamine-30water-NPT-pos-1_01164 FINAL SINGLE POINT ENERGY -95.739724661136 Magnitude (Debye) : 1.58456 N -0.303619 -1.977411 0.111275 H -0.884888 -1.236919 -0.246834 H 0.586271 -1.981485 -0.384540 C 0.122794 -1.550143 1.450185 H -0.725470 -1.665760 2.166146 H 1.002825 -2.111737 1.683265 H 0.430982 -0.525125 1.408693 Methylamine-30water-NPT-pos-1_01165 FINAL SINGLE POINT ENERGY -95.742168295586 Magnitude (Debye) : 1.53775 N -0.303111 -1.977916 0.118345 H -0.915926 -1.260985 -0.259041 H 0.574785 -1.957560 -0.403833 C 0.121692 -1.544350 1.455099 H -0.720966 -1.669904 2.138447 H 0.990002 -2.143546 1.698375 H 0.435041 -0.514173 1.429669 Methylamine-30water-NPT-pos-1_01166 FINAL SINGLE POINT ENERGY -95.743073567595 Magnitude (Debye) : 1.48341 N -0.302171 -1.978245 0.125383 H -0.947448 -1.285639 -0.271880 H 0.559666 -1.934034 -0.426886 C 0.120214 -1.538875 1.459704 H -0.713521 -1.674126 2.112406 H 0.977805 -2.176650 1.718033 H 0.439322 -0.496937 1.452251 Methylamine-30water-NPT-pos-1_01167 FINAL SINGLE POINT ENERGY -95.742486300510 Magnitude (Debye) : 1.42912 N -0.300894 -1.978174 0.132066 H -0.977178 -1.312967 -0.282292 H 0.540859 -1.911291 -0.451863 C 0.119116 -1.533698 1.463670 H -0.709567 -1.678593 2.093583 H 0.963304 -2.206528 1.740386 H 0.443373 -0.478008 1.476047 Methylamine-30water-NPT-pos-1_01168 FINAL SINGLE POINT ENERGY -95.741971678837 Magnitude (Debye) : 1.38083 N -0.299375 -1.977551 0.138111 H -1.003415 -1.344164 -0.287588 H 0.518792 -1.889781 -0.476949 C 0.118985 -1.528751 1.466799 H -0.714284 -1.683346 2.086047 H 0.944639 -2.229236 1.763642 H 0.446530 -0.462129 1.500535 Methylamine-30water-NPT-pos-1_01169 FINAL SINGLE POINT ENERGY -95.742416659994 Magnitude (Debye) : 1.34153 N -0.297679 -1.976336 0.143328 H -1.025699 -1.379143 -0.285953 H 0.494473 -1.869903 -0.500565 C 0.119931 -1.524015 1.469180 H -0.728608 -1.687789 2.090255 H 0.921528 -2.242226 1.786420 H 0.448243 -0.452844 1.525079 Methylamine-30water-NPT-pos-1_01170 FINAL SINGLE POINT ENERGY -95.743127188500 Magnitude (Debye) : 1.31103 N -0.295815 -1.974602 0.147640 H -1.045046 -1.416598 -0.276681 H 0.469421 -1.851876 -0.521558 C 0.121536 -1.519551 1.471176 H -0.748773 -1.690581 2.102908 H 0.895269 -2.244720 1.807965 H 0.448274 -0.451822 1.548970 Methylamine-30water-NPT-pos-1_01171 FINAL SINGLE POINT ENERGY -95.743188569162 Magnitude (Debye) : 1.28636 N -0.293741 -1.972509 0.151088 H -1.063789 -1.454387 -0.260147 H 0.445441 -1.835628 -0.539264 C 0.123076 -1.515463 1.473237 H -0.768854 -1.690136 2.118947 H 0.868542 -2.237820 1.828236 H 0.446802 -0.458640 1.571489 Methylamine-30water-NPT-pos-1_01172 FINAL SINGLE POINT ENERGY -95.742552448224 Magnitude (Debye) : 1.26328 N -0.291378 -1.970247 0.153798 H -1.084899 -1.490184 -0.237498 H 0.424272 -1.820747 -0.553468 C 0.123780 -1.511849 1.475718 H -0.783596 -1.685232 2.133659 H 0.845026 -2.224333 1.847904 H 0.444459 -0.470846 1.591980 Methylamine-30water-NPT-pos-1_01173 FINAL SINGLE POINT ENERGY -95.741927231322 Magnitude (Debye) : 1.23863 N -0.288672 -1.967977 0.155927 H -1.110687 -1.522346 -0.210031 H 0.407227 -1.806527 -0.564258 C 0.123006 -1.508792 1.478801 H -0.789821 -1.675329 2.143749 H 0.828686 -2.208112 1.868108 H 0.442261 -0.484384 1.609906 Methylamine-30water-NPT-pos-1_01174 FINAL SINGLE POINT ENERGY -95.742069076190 Magnitude (Debye) : 1.21227 N -0.285671 -1.965774 0.157607 H -1.141320 -1.550561 -0.178596 H 0.394901 -1.792070 -0.571853 C 0.120372 -1.506374 1.482518 H -0.786745 -1.660614 2.147637 H 0.822575 -2.192743 1.889835 H 0.441397 -0.494596 1.624836 Methylamine-30water-NPT-pos-1_01175 FINAL SINGLE POINT ENERGY -95.742881396344 Magnitude (Debye) : 1.18710 N -0.282563 -1.963624 0.158930 H -1.174226 -1.575788 -0.143520 H 0.387051 -1.776453 -0.576443 C 0.115888 -1.504672 1.486827 H -0.775940 -1.641944 2.145526 H 0.827543 -2.180050 1.913107 H 0.442826 -0.497800 1.636315 Methylamine-30water-NPT-pos-1_01176 FINAL SINGLE POINT ENERGY -95.743297057593 Magnitude (Debye) : 1.16701 N -0.279616 -1.961464 0.159982 H -1.205029 -1.599543 -0.105112 H 0.382716 -1.758883 -0.578122 C 0.110032 -1.503704 1.491656 H -0.761226 -1.620733 2.139447 H 0.841716 -2.169496 1.936557 H 0.446825 -0.492840 1.643695 Methylamine-30water-NPT-pos-1_01177 FINAL SINGLE POINT ENERGY -95.742442861834 Magnitude (Debye) : 1.15429 N -0.277076 -1.959244 0.160886 H -1.229323 -1.623088 -0.064216 H 0.380488 -1.738787 -0.576927 C 0.103671 -1.503346 1.496901 H -0.748268 -1.598721 2.133070 H 0.861237 -2.158975 1.957852 H 0.452775 -0.481502 1.646127 Methylamine-30water-NPT-pos-1_01178 FINAL SINGLE POINT ENERGY -95.740797726962 Magnitude (Debye) : 1.14915 N -0.275083 -1.956966 0.161815 H -1.244200 -1.646988 -0.022398 H 0.378845 -1.715816 -0.572929 C 0.097831 -1.503353 1.502412 H -0.743208 -1.577589 2.130770 H 0.881649 -2.146201 1.974600 H 0.459347 -0.467510 1.642804 Methylamine-30water-NPT-pos-1_01179 FINAL SINGLE POINT ENERGY -95.739669143050 Magnitude (Debye) : 1.15152 N -0.273627 -1.954689 0.162981 H -1.249134 -1.670990 0.018232 H 0.376432 -1.689780 -0.566311 C 0.093344 -1.503430 1.508080 H -0.749989 -1.558530 2.135629 H 0.899082 -2.129719 1.985120 H 0.464914 -0.454927 1.633277 Methylamine-30water-NPT-pos-1_01180 FINAL SINGLE POINT ENERGY -95.739356281841 Magnitude (Debye) : 1.16308 N -0.272547 -1.952527 0.164607 H -1.246270 -1.694121 0.055347 H 0.372232 -1.660555 -0.557394 C 0.090551 -1.503308 1.513944 H -0.767852 -1.542100 2.147495 H 0.910960 -2.109316 1.988824 H 0.467950 -0.446912 1.617639 Methylamine-30water-NPT-pos-1_01181 FINAL SINGLE POINT ENERGY -95.739033294612 Magnitude (Debye) : 1.18720 N -0.271554 -1.950624 0.166892 H -1.240072 -1.714967 0.086798 H 0.365614 -1.628022 -0.546631 C 0.089260 -1.502760 1.520173 H -0.791539 -1.528457 2.163099 H 0.916390 -2.086072 1.986333 H 0.467327 -0.445057 1.596531 Methylamine-30water-NPT-pos-1_01182 FINAL SINGLE POINT ENERGY -95.738260056531 Magnitude (Debye) : 1.22667 N -0.270317 -1.949135 0.169983 H -1.235963 -1.732124 0.111003 H 0.356262 -1.592059 -0.534536 C 0.088938 -1.501605 1.526916 H -0.814076 -1.517653 2.178077 H 0.916345 -2.062231 1.979409 H 0.462517 -0.449151 1.571040 Methylamine-30water-NPT-pos-1_01183 FINAL SINGLE POINT ENERGY -95.737452234114 Magnitude (Debye) : 1.28094 N -0.268620 -1.948182 0.173950 H -1.237906 -1.744725 0.127144 H 0.344033 -1.552584 -0.521580 C 0.088921 -1.499715 1.534165 H -0.829475 -1.509730 2.188882 H 0.913553 -2.040875 1.970705 H 0.453692 -0.457227 1.542537 Methylamine-30water-NPT-pos-1_01184 FINAL SINGLE POINT ENERGY -95.737168673240 Magnitude (Debye) : 1.34555 N -0.266485 -1.947819 0.178782 H -1.246250 -1.752765 0.135163 H 0.328774 -1.509669 -0.508043 C 0.088583 -1.497035 1.541740 H -0.834097 -1.504697 2.193649 H 0.911775 -2.025236 1.963192 H 0.441699 -0.465944 1.512498 Methylamine-30water-NPT-pos-1_01185 FINAL SINGLE POINT ENERGY -95.737613705799 Magnitude (Debye) : 1.41407 N -0.264167 -1.948021 0.184388 H -1.257709 -1.756995 0.135647 H 0.310215 -1.463732 -0.493866 C 0.087503 -1.493614 1.549359 H -0.827088 -1.502507 2.192396 H 0.914280 -2.017605 1.959242 H 0.427834 -0.471454 1.482363 Methylamine-30water-NPT-pos-1_01186 FINAL SINGLE POINT ENERGY -95.738356831820 Magnitude (Debye) : 1.48052 N -0.261997 -1.948705 0.190598 H -1.267494 -1.758536 0.129742 H 0.287984 -1.415758 -0.478611 C 0.085663 -1.489608 1.556721 H -0.810515 -1.503068 2.187038 H 0.922104 -2.018226 1.959723 H 0.413441 -0.470737 1.453516 Methylamine-30water-NPT-pos-1_01187 FINAL SINGLE POINT ENERGY -95.738449962427 Magnitude (Debye) : 1.54092 N -0.260235 -1.949748 0.197188 H -1.271673 -1.758525 0.119055 H 0.261787 -1.367353 -0.461596 C 0.083524 -1.485212 1.563535 H -0.789267 -1.506265 2.181297 H 0.933430 -2.025019 1.963785 H 0.399468 -0.462882 1.427392 Methylamine-30water-NPT-pos-1_01188 FINAL SINGLE POINT ENERGY -95.737477507540 Magnitude (Debye) : 1.59354 N -0.258997 -1.951000 0.203909 H -1.268547 -1.757942 0.105513 H 0.231723 -1.320564 -0.442211 C 0.081890 -1.480567 1.569494 H -0.770190 -1.511981 2.180119 H 0.944693 -2.034433 1.969520 H 0.386264 -0.449460 1.405606 Methylamine-30water-NPT-pos-1_01189 FINAL SINGLE POINT ENERGY -95.736299040659 Magnitude (Debye) : 1.63816 N -0.258249 -1.952293 0.210528 H -1.259046 -1.757556 0.091156 H 0.198551 -1.277501 -0.420252 C 0.081550 -1.475719 1.574330 H -0.759599 -1.520081 2.187993 H 0.952334 -2.042753 1.974898 H 0.373720 -0.433696 1.389896 Methylamine-30water-NPT-pos-1_01190 FINAL SINGLE POINT ENERGY -95.735708584769 Magnitude (Debye) : 1.67500 N -0.257838 -1.953468 0.216864 H -1.246442 -1.757959 0.077889 H 0.163786 -1.239953 -0.396138 C 0.082864 -1.470664 1.577990 H -0.759749 -1.530255 2.206424 H 0.954048 -2.047088 1.978417 H 0.361579 -0.419081 1.381867 Methylamine-30water-NPT-pos-1_01191 FINAL SINGLE POINT ENERGY -95.735270965672 Magnitude (Debye) : 1.70432 N -0.257553 -1.954399 0.222821 H -1.235402 -1.759653 0.067284 H 0.129543 -1.209030 -0.370994 C 0.085579 -1.465418 1.580730 H -0.767380 -1.541810 2.232742 H 0.949310 -2.045852 1.979403 H 0.349704 -0.408208 1.382671 Methylamine-30water-NPT-pos-1_01192 FINAL SINGLE POINT ENERGY -95.734426621308 Magnitude (Debye) : 1.72683 N -0.257218 -1.954997 0.228387 H -1.230348 -1.763213 0.060554 H 0.098209 -1.184967 -0.346544 C 0.089006 -1.460051 1.582995 H -0.776082 -1.553661 2.261651 H 0.939475 -2.038929 1.978062 H 0.338218 -0.402142 1.392760 Methylamine-30water-NPT-pos-1_01193 FINAL SINGLE POINT ENERGY -95.733441864817 Magnitude (Debye) : 1.74362 N -0.256795 -1.955187 0.233607 H -1.233587 -1.769420 0.058713 H 0.071994 -1.167193 -0.324832 C 0.092321 -1.454665 1.585209 H -0.779769 -1.564602 2.287771 H 0.927605 -2.027611 1.975400 H 0.327514 -0.400232 1.411785 Methylamine-30water-NPT-pos-1_01194 FINAL SINGLE POINT ENERGY -95.732953775579 Magnitude (Debye) : 1.75516 N -0.256422 -1.954893 0.238546 H -1.244324 -1.779208 0.062707 H 0.052497 -1.154692 -0.307822 C 0.094776 -1.449381 1.587659 H -0.774623 -1.573642 2.307218 H 0.917944 -2.014272 1.972972 H 0.318179 -0.400295 1.438649 Methylamine-30water-NPT-pos-1_01195 FINAL SINGLE POINT ENERGY -95.733540514824 Magnitude (Debye) : 1.76061 N -0.256363 -1.954036 0.243269 H -1.259247 -1.793351 0.073313 H 0.040420 -1.146542 -0.297012 C 0.095839 -1.444342 1.590486 H -0.759569 -1.580257 2.318134 H 0.914801 -2.001584 1.972350 H 0.310850 -0.399258 1.471721 Methylamine-30water-NPT-pos-1_01196 FINAL SINGLE POINT ENERGY -95.735319045887 Magnitude (Debye) : 1.75790 N -0.256884 -1.952543 0.247834 H -1.274114 -1.812085 0.090844 H 0.035493 -1.142374 -0.293151 C 0.095345 -1.439708 1.593730 H -0.736194 -1.584535 2.320791 H 0.920912 -1.991334 1.974336 H 0.306023 -0.394291 1.509149 Methylamine-30water-NPT-pos-1_01197 FINAL SINGLE POINT ENERGY -95.737486198564 Magnitude (Debye) : 1.74436 N -0.258154 -1.950362 0.252305 H -1.285272 -1.834918 0.114917 H 0.036599 -1.142509 -0.296161 C 0.093603 -1.435617 1.597349 H -0.708536 -1.587261 2.317623 H 0.936167 -1.983517 1.978391 H 0.303854 -0.384147 1.549110 Methylamine-30water-NPT-pos-1_01198 FINAL SINGLE POINT ENERGY -95.738835852362 Magnitude (Debye) : 1.71736 N -0.260195 -1.947462 0.256758 H -1.290621 -1.860701 0.144430 H 0.042051 -1.147719 -0.305269 C 0.091362 -1.432096 1.601206 H -0.682597 -1.589866 2.313037 H 0.957710 -1.976481 1.982791 H 0.304026 -0.369883 1.589885 Methylamine-30water-NPT-pos-1_01199 FINAL SINGLE POINT ENERGY -95.739209017493 Magnitude (Debye) : 1.67540 N -0.262872 -1.943851 0.261293 H -1.290058 -1.887879 0.177688 H 0.049893 -1.158768 -0.319261 C 0.089579 -1.429027 1.605095 H -0.664948 -1.594150 2.312388 H 0.981313 -1.967964 1.985417 H 0.305783 -0.354405 1.629806 Methylamine-30water-NPT-pos-1_01200 FINAL SINGLE POINT ENERGY -95.739532987347 Magnitude (Debye) : 1.61922 N -0.265922 -1.939582 0.266043 H -1.285439 -1.914805 0.212616 H 0.058204 -1.175973 -0.336795 C 0.089061 -1.426208 1.608877 H -0.660015 -1.601617 2.319553 H 1.002910 -1.956150 1.984562 H 0.308081 -0.341168 1.667242 Methylamine-30water-NPT-pos-1_01201 FINAL SINGLE POINT ENERGY -95.740158706955 Magnitude (Debye) : 1.55222 N -0.269018 -1.934762 0.271161 H -1.279994 -1.940032 0.247040 H 0.065352 -1.198952 -0.356668 C 0.090145 -1.423465 1.612653 H -0.667496 -1.612701 2.334378 H 1.019593 -1.940250 1.979388 H 0.309785 -0.332932 1.700703 Methylamine-30water-NPT-pos-1_01202 FINAL SINGLE POINT ENERGY -95.740467643992 Magnitude (Debye) : 1.48005 N -0.271864 -1.929534 0.276812 H -1.277067 -1.962453 0.278978 H 0.070160 -1.226599 -0.377988 C 0.092656 -1.420708 1.616745 H -0.682538 -1.626564 2.352668 H 1.030089 -1.920655 1.970023 H 0.309854 -0.330997 1.728964 Methylamine-30water-NPT-pos-1_01203 FINAL SINGLE POINT ENERGY -95.740084920424 Magnitude (Debye) : 1.40933 N -0.274309 -1.924076 0.283148 H -1.278574 -1.981283 0.306807 H 0.071976 -1.257283 -0.400189 C 0.096108 -1.417923 1.621491 H -0.698511 -1.641642 2.368759 H 1.034950 -1.898849 1.957474 H 0.307481 -0.334932 1.751178 Methylamine-30water-NPT-pos-1_01204 FINAL SINGLE POINT ENERGY -95.739250943358 Magnitude (Debye) : 1.34556 N -0.276401 -1.918587 0.290292 H -1.284101 -1.995901 0.329264 H 0.070612 -1.289204 -0.422870 C 0.099911 -1.415140 1.627069 H -0.709640 -1.656362 2.378015 H 1.036482 -1.877174 1.943422 H 0.302200 -0.342609 1.766944 Methylamine-30water-NPT-pos-1_01205 FINAL SINGLE POINT ENERGY -95.738532633414 Magnitude (Debye) : 1.29140 N -0.278347 -1.913274 0.298307 H -1.291339 -2.005767 0.345422 H 0.066197 -1.320790 -0.445485 C 0.103510 -1.412432 1.633447 H -0.712255 -1.669603 2.377953 H 1.038235 -1.858351 1.929871 H 0.293914 -0.350578 1.776339 Methylamine-30water-NPT-pos-1_01206 FINAL SINGLE POINT ENERGY -95.738526642651 Magnitude (Debye) : 1.24657 N -0.280395 -1.908320 0.307169 H -1.297446 -2.010494 0.354780 H 0.059036 -1.350969 -0.467022 C 0.106509 -1.409894 1.640415 H -0.705132 -1.680913 2.368442 H 1.043819 -1.844711 1.918627 H 0.282846 -0.354891 1.779840 Methylamine-30water-NPT-pos-1_01207 FINAL SINGLE POINT ENERGY -95.739287207374 Magnitude (Debye) : 1.20915 N -0.282730 -1.903861 0.316753 H -1.300389 -2.010002 0.357384 H 0.049562 -1.379164 -0.485919 C 0.108819 -1.407606 1.647642 H -0.689584 -1.690622 2.351663 H 1.055271 -1.837311 1.910754 H 0.269409 -0.352389 1.778157 Methylamine-30water-NPT-pos-1_01208 FINAL SINGLE POINT ENERGY -95.739966178151 Magnitude (Debye) : 1.17735 N -0.285420 -1.899984 0.326861 H -1.299743 -2.004603 0.353888 H 0.038429 -1.405069 -0.500362 C 0.110759 -1.405557 1.654709 H -0.669441 -1.699901 2.331983 H 1.071949 -1.835440 1.906319 H 0.254041 -0.342043 1.772050 Methylamine-30water-NPT-pos-1_01209 FINAL SINGLE POINT ENERGY -95.739752532153 Magnitude (Debye) : 1.15057 N -0.288415 -1.896749 0.337267 H -1.296846 -1.994951 0.345481 H 0.026638 -1.428343 -0.508813 C 0.112989 -1.403579 1.661140 H -0.650483 -1.710623 2.315373 H 1.090876 -1.836918 1.904617 H 0.237118 -0.325511 1.762279 Methylamine-30water-NPT-pos-1_01210 FINAL SINGLE POINT ENERGY -95.739137008026 Magnitude (Debye) : 1.12940 N -0.291587 -1.894217 0.347773 H -1.294318 -1.981890 0.333730 H 0.015599 -1.448417 -0.510539 C 0.116226 -1.401383 1.666493 H -0.638495 -1.724681 2.307652 H 1.108207 -1.838969 1.904647 H 0.218988 -0.306464 1.749690 Methylamine-30water-NPT-pos-1_01211 FINAL SINGLE POINT ENERGY -95.739098927524 Magnitude (Debye) : 1.11510 N -0.294805 -1.892467 0.358237 H -1.294930 -1.966208 0.320368 H 0.007062 -1.464444 -0.505885 C 0.120852 -1.398713 1.670544 H -0.636049 -1.742638 2.311706 H 1.120702 -1.839075 1.905514 H 0.200049 -0.289181 1.735324 Methylamine-30water-NPT-pos-1_01212 FINAL SINGLE POINT ENERGY -95.739470074954 Magnitude (Debye) : 1.10956 N -0.298032 -1.891598 0.368575 H -1.300194 -1.948440 0.307134 H 0.002899 -1.475420 -0.496161 C 0.126687 -1.395485 1.673404 H -0.640653 -1.762741 2.325905 H 1.126607 -1.835507 1.906626 H 0.180800 -0.277235 1.720392 Methylamine-30water-NPT-pos-1_01213 FINAL SINGLE POINT ENERGY -95.739568638552 Magnitude (Debye) : 1.11521 N -0.301363 -1.891715 0.378725 H -1.309470 -1.928801 0.295671 H 0.004763 -1.480465 -0.483110 C 0.133113 -1.391796 1.675416 H -0.646482 -1.781513 2.345522 H 1.125992 -1.827535 1.907759 H 0.161844 -0.272661 1.706150 Methylamine-30water-NPT-pos-1_01214 FINAL SINGLE POINT ENERGY -95.739369988368 Magnitude (Debye) : 1.13402 N -0.304985 -1.892900 0.388593 H -1.320264 -1.907326 0.287437 H 0.013686 -1.479195 -0.468083 C 0.139353 -1.387839 1.676958 H -0.647637 -1.795303 2.365436 H 1.120774 -1.815447 1.909038 H 0.143829 -0.275581 1.693747 Methylamine-30water-NPT-pos-1_01215 FINAL SINGLE POINT ENERGY -95.739388832689 Magnitude (Debye) : 1.16591 N -0.309066 -1.895176 0.398014 H -1.329447 -1.884060 0.283564 H 0.029756 -1.472034 -0.451349 C 0.144674 -1.383834 1.678323 H -0.640182 -1.801445 2.381867 H 1.114392 -1.800386 1.910858 H 0.127365 -0.284150 1.684082 Methylamine-30water-NPT-pos-1_01216 FINAL SINGLE POINT ENERGY -95.740022677247 Magnitude (Debye) : 1.20821 N -0.313658 -1.898481 0.406770 H -1.334547 -1.859161 0.284688 H 0.052010 -1.460270 -0.432024 C 0.148515 -1.380007 1.679691 H -0.622720 -1.798727 2.392964 H 1.110985 -1.783939 1.913690 H 0.112931 -0.294849 1.677706 Methylamine-30water-NPT-pos-1_01217 FINAL SINGLE POINT ENERGY -95.741246902829 Magnitude (Debye) : 1.25686 N -0.318650 -1.902678 0.414650 H -1.334584 -1.832858 0.290836 H 0.078608 -1.445825 -0.408671 C 0.150594 -1.376572 1.681126 H -0.596351 -1.787497 2.398933 H 1.113987 -1.767461 1.917743 H 0.100841 -0.303274 1.674765 Methylamine-30water-NPT-pos-1_01218 FINAL SINGLE POINT ENERGY -95.742458188154 Magnitude (Debye) : 1.30787 N -0.323766 -1.907588 0.421520 H -1.330347 -1.805351 0.301440 H 0.107236 -1.430853 -0.380183 C 0.151020 -1.373678 1.682584 H -0.564500 -1.769655 2.402134 H 1.124636 -1.751439 1.922632 H 0.091293 -0.305504 1.675010 Methylamine-30water-NPT-pos-1_01219 FINAL SINGLE POINT ENERGY -95.742827469562 Magnitude (Debye) : 1.35781 N -0.328628 -1.913021 0.427370 H -1.324122 -1.776701 0.315457 H 0.135589 -1.417306 -0.346476 C 0.150300 -1.371308 1.683921 H -0.532485 -1.748425 2.406980 H 1.141395 -1.735323 1.927310 H 0.084470 -0.299670 1.677869 Methylamine-30water-NPT-pos-1_01220 FINAL SINGLE POINT ENERGY -95.742327311189 Magnitude (Debye) : 1.40423 N -0.332856 -1.918810 0.432324 H -1.318765 -1.746797 0.331598 H 0.161793 -1.406602 -0.308805 C 0.149162 -1.369237 1.684932 H -0.506246 -1.727570 2.418946 H 1.160729 -1.717987 1.930365 H 0.080588 -0.286777 1.682557 Methylamine-30water-NPT-pos-1_01221 FINAL SINGLE POINT ENERGY -95.741764731463 Magnitude (Debye) : 1.44658 N -0.336197 -1.924806 0.436609 H -1.316288 -1.715530 0.348584 H 0.184713 -1.399418 -0.269702 C 0.148245 -1.367123 1.685505 H -0.489866 -1.709885 2.442015 H 1.178592 -1.698418 1.930506 H 0.079791 -0.270159 1.688184 Methylamine-30water-NPT-pos-1_01222 FINAL SINGLE POINT ENERGY -95.741259114250 Magnitude (Debye) : 1.48691 N -0.338618 -1.930869 0.440509 H -1.316684 -1.683135 0.365317 H 0.204030 -1.395673 -0.232563 C 0.147812 -1.364694 1.685837 H -0.483289 -1.695849 2.475729 H 1.191715 -1.676201 1.926937 H 0.081990 -0.254033 1.693853 Methylamine-30water-NPT-pos-1_01223 FINAL SINGLE POINT ENERGY -95.740115238309 Magnitude (Debye) : 1.52870 N -0.340305 -1.936858 0.444319 H -1.317882 -1.650438 0.380887 H 0.220051 -1.394786 -0.200952 C 0.147736 -1.361825 1.686446 H -0.482685 -1.683879 2.514911 H 1.198354 -1.651696 1.919512 H 0.086764 -0.242079 1.698739 Methylamine-30water-NPT-pos-1_01224 FINAL SINGLE POINT ENERGY -95.738339686873 Magnitude (Debye) : 1.57444 N -0.341548 -1.942615 0.448289 H -1.316861 -1.618796 0.394479 H 0.233289 -1.396170 -0.177778 C 0.147691 -1.358498 1.687956 H -0.483034 -1.671806 2.552417 H 1.198582 -1.625974 1.908722 H 0.093368 -0.236535 1.702117 Methylamine-30water-NPT-pos-1_01225 FINAL SINGLE POINT ENERGY -95.736783480837 Magnitude (Debye) : 1.62363 N -0.342599 -1.947958 0.452584 H -1.311081 -1.589770 0.405295 H 0.243949 -1.399736 -0.164609 C 0.147337 -1.354747 1.690856 H -0.480331 -1.658083 2.582052 H 1.194219 -1.600648 1.895573 H 0.100806 -0.237784 1.703373 Methylamine-30water-NPT-pos-1_01226 FINAL SINGLE POINT ENERGY -95.736153972109 Magnitude (Debye) : 1.67251 N -0.343575 -1.952694 0.457272 H -1.299506 -1.564672 0.412576 H 0.251682 -1.406104 -0.161440 C 0.146408 -1.350642 1.695383 H -0.472419 -1.642210 2.600024 H 1.188408 -1.577598 1.881394 H 0.107942 -0.244297 1.702007 Methylamine-30water-NPT-pos-1_01227 FINAL SINGLE POINT ENERGY -95.736483115843 Magnitude (Debye) : 1.71519 N -0.344432 -1.956648 0.462337 H -1.283056 -1.544199 0.415684 H 0.255768 -1.416394 -0.166956 C 0.144775 -1.346297 1.701497 H -0.459061 -1.624735 2.605396 H 1.184716 -1.558616 1.867574 H 0.113657 -0.252914 1.697637 Methylamine-30water-NPT-pos-1_01228 FINAL SINGLE POINT ENERGY -95.737231733323 Magnitude (Debye) : 1.74528 N -0.345008 -1.959722 0.467722 H -1.264489 -1.528247 0.414183 H 0.255581 -1.431770 -0.179070 C 0.142529 -1.341851 1.708894 H -0.441867 -1.607140 2.600226 H 1.185821 -1.545007 1.855283 H 0.117025 -0.259589 1.690018 Methylamine-30water-NPT-pos-1_01229 FINAL SINGLE POINT ENERGY -95.737707354005 Magnitude (Debye) : 1.75757 N -0.345094 -1.961912 0.473363 H -1.247668 -1.516032 0.407910 H 0.251037 -1.452990 -0.195503 C 0.140040 -1.337398 1.717012 H -0.424197 -1.591665 2.589554 H 1.192305 -1.537270 1.845296 H 0.117485 -0.260700 1.679087 Methylamine-30water-NPT-pos-1_01230 FINAL SINGLE POINT ENERGY -95.737850814546 Magnitude (Debye) : 1.74963 N -0.344542 -1.963290 0.479214 H -1.236204 -1.506584 0.397028 H 0.242846 -1.480136 -0.214251 C 0.137928 -1.332893 1.725079 H -0.410681 -1.580910 2.580672 H 1.202389 -1.535022 1.838018 H 0.114910 -0.254541 1.665081 Methylamine-30water-NPT-pos-1_01231 FINAL SINGLE POINT ENERGY -95.738481297573 Magnitude (Debye) : 1.72291 N -0.343369 -1.963943 0.485253 H -1.231914 -1.499455 0.382107 H 0.232497 -1.512578 -0.233828 C 0.136857 -1.328129 1.732282 H -0.405692 -1.576997 2.580644 H 1.212812 -1.537203 1.833647 H 0.109551 -0.242149 1.648706 Methylamine-30water-NPT-pos-1_01232 FINAL SINGLE POINT ENERGY -95.739956621743 Magnitude (Debye) : 1.68229 N -0.341797 -1.963942 0.491469 H -1.234002 -1.495153 0.364197 H 0.221979 -1.549169 -0.253270 C 0.137233 -1.322856 1.738107 H -0.410894 -1.580408 2.592293 H 1.220181 -1.542434 1.832331 H 0.101921 -0.226794 1.631237 Methylamine-30water-NPT-pos-1_01233 FINAL SINGLE POINT ENERGY -95.741215967053 Magnitude (Debye) : 1.63429 N -0.340181 -1.963334 0.497837 H -1.239598 -1.494890 0.344767 H 0.213320 -1.588580 -0.271891 C 0.139016 -1.316925 1.742538 H -0.423984 -1.589427 2.612122 H 1.222059 -1.549345 1.834224 H 0.092680 -0.212545 1.614369 Methylamine-30water-NPT-pos-1_01234 FINAL SINGLE POINT ENERGY -95.741400528992 Magnitude (Debye) : 1.58481 N -0.338882 -1.962170 0.504294 H -1.245171 -1.499862 0.325469 H 0.208100 -1.629648 -0.288892 C 0.141815 -1.310339 1.745904 H -0.440202 -1.600899 2.632723 H 1.217562 -1.556803 1.839463 H 0.082572 -0.202818 1.599889 Methylamine-30water-NPT-pos-1_01235 FINAL SINGLE POINT ENERGY -95.740962868713 Magnitude (Debye) : 1.53708 N -0.338142 -1.960527 0.510734 H -1.247910 -1.510598 0.307823 H 0.207152 -1.671552 -0.303047 C 0.145085 -1.303215 1.748578 H -0.454810 -1.611543 2.646816 H 1.207530 -1.564035 1.848118 H 0.072367 -0.199465 1.589326 Methylamine-30water-NPT-pos-1_01236 FINAL SINGLE POINT ENERGY -95.740797142999 Magnitude (Debye) : 1.49088 N -0.338025 -1.958538 0.517022 H -1.246583 -1.526645 0.292924 H 0.210545 -1.713769 -0.312714 C 0.148271 -1.295742 1.750816 H -0.464556 -1.618826 2.649590 H 1.194359 -1.570679 1.860160 H 0.062794 -0.202390 1.583701 Methylamine-30water-NPT-pos-1_01237 FINAL SINGLE POINT ENERGY -95.741234348136 Magnitude (Debye) : 1.44335 N -0.338416 -1.956397 0.523037 H -1.241848 -1.546561 0.281240 H 0.217815 -1.755877 -0.316234 C 0.150900 -1.288174 1.752725 H -0.468074 -1.621306 2.639326 H 1.181390 -1.576722 1.875451 H 0.054468 -0.209536 1.583400 Methylamine-30water-NPT-pos-1_01238 FINAL SINGLE POINT ENERGY -95.741912796206 Magnitude (Debye) : 1.39112 N -0.339055 -1.954350 0.528715 H -1.236060 -1.568153 0.272535 H 0.228285 -1.797402 -0.312473 C 0.152664 -1.280811 1.754269 H -0.465907 -1.618731 2.617368 H 1.171864 -1.582275 1.893687 H 0.047853 -0.217242 1.588161 Methylamine-30water-NPT-pos-1_01239 FINAL SINGLE POINT ENERGY -95.742233564388 Magnitude (Debye) : 1.33236 N -0.339616 -1.952648 0.534070 H -1.232410 -1.588989 0.265996 H 0.241326 -1.837756 -0.301267 C 0.153525 -1.273946 1.755269 H -0.460513 -1.612076 2.587967 H 1.167689 -1.587232 1.914291 H 0.043287 -0.221108 1.597199 Methylamine-30water-NPT-pos-1_01240 FINAL SINGLE POINT ENERGY -95.741961307800 Magnitude (Debye) : 1.26760 N -0.339825 -1.951484 0.539176 H -1.233430 -1.607074 0.260643 H 0.256540 -1.876278 -0.283574 C 0.153747 -1.267768 1.755412 H -0.456110 -1.603448 2.557843 H 1.168708 -1.591017 1.936309 H 0.041085 -0.217475 1.609486 Methylamine-30water-NPT-pos-1_01241 FINAL SINGLE POINT ENERGY -95.741590991776 Magnitude (Debye) : 1.19949 N -0.339570 -1.950947 0.544129 H -1.239435 -1.621447 0.255853 H 0.273777 -1.912346 -0.261326 C 0.153795 -1.262270 1.754335 H -0.457755 -1.595501 2.534722 H 1.172923 -1.592646 1.958448 H 0.041660 -0.205034 1.624075 Methylamine-30water-NPT-pos-1_01242 FINAL SINGLE POINT ENERGY -95.741827291576 Magnitude (Debye) : 1.13269 N -0.338933 -1.951022 0.549007 H -1.248093 -1.632248 0.251614 H 0.292989 -1.945515 -0.236940 C 0.154077 -1.257270 1.751843 H -0.469093 -1.590110 2.524262 H 1.177470 -1.591086 1.979293 H 0.045497 -0.185552 1.640260 Methylamine-30water-NPT-pos-1_01243 FINAL SINGLE POINT ENERGY -95.742341218274 Magnitude (Debye) : 1.07388 N -0.338098 -1.951627 0.553848 H -1.255533 -1.640265 0.248283 H 0.313921 -1.975559 -0.212622 C 0.154671 -1.252552 1.748149 H -0.489865 -1.587005 2.527001 H 1.179681 -1.585653 1.997583 H 0.052968 -0.163101 1.657479 Methylamine-30water-NPT-pos-1_01244 FINAL SINGLE POINT ENERGY -95.742159235378 Magnitude (Debye) : 1.03015 N -0.337207 -1.952663 0.558649 H -1.258124 -1.646335 0.246125 H 0.335773 -2.002434 -0.189780 C 0.155284 -1.247971 1.743850 H -0.515802 -1.583862 2.538492 H 1.177835 -1.576274 2.012427 H 0.064111 -0.142419 1.675092 Methylamine-30water-NPT-pos-1_01245 FINAL SINGLE POINT ENERGY -95.741139297228 Magnitude (Debye) : 1.00553 N -0.336264 -1.954058 0.563379 H -1.253854 -1.650926 0.244941 H 0.357088 -2.026176 -0.168847 C 0.155443 -1.243442 1.739676 H -0.541062 -1.577779 2.552401 H 1.171541 -1.563559 2.023429 H 0.078526 -0.127411 1.692242 Methylamine-30water-NPT-pos-1_01246 FINAL SINGLE POINT ENERGY -95.739998319809 Magnitude (Debye) : 0.99885 N -0.335111 -1.955794 0.568011 H -1.242955 -1.653941 0.243909 H 0.376043 -2.046820 -0.149579 C 0.154689 -1.238910 1.736258 H -0.560623 -1.566574 2.563330 H 1.161806 -1.548753 2.030719 H 0.095407 -0.120265 1.707835 Methylamine-30water-NPT-pos-1_01247 FINAL SINGLE POINT ENERGY -95.739408084329 Magnitude (Debye) : 1.00514 N -0.333483 -1.957907 0.572553 H -1.227764 -1.654709 0.241621 H 0.391026 -2.064409 -0.131611 C 0.152680 -1.234348 1.734028 H -0.571353 -1.549267 2.567981 H 1.150786 -1.533579 2.034906 H 0.113666 -0.121097 1.720605 Methylamine-30water-NPT-pos-1_01248 FINAL SINGLE POINT ENERGY -95.739617413745 Magnitude (Debye) : 1.01946 N -0.331108 -1.960461 0.577058 H -1.211779 -1.652214 0.236384 H 0.401211 -2.079046 -0.114940 C 0.149239 -1.229771 1.733203 H -0.572232 -1.526077 2.565343 H 1.141173 -1.519950 2.036898 H 0.132105 -0.127955 1.729219 Methylamine-30water-NPT-pos-1_01249 FINAL SINGLE POINT ENERGY -95.740406670274 Magnitude (Debye) : 1.03936 N -0.327855 -1.963506 0.581601 H -1.197976 -1.645565 0.226829 H 0.406900 -2.090917 -0.100155 C 0.144415 -1.225250 1.733795 H -0.564367 -1.498273 2.556657 H 1.135262 -1.509593 2.037596 H 0.149627 -0.137164 1.732388 Methylamine-30water-NPT-pos-1_01250 FINAL SINGLE POINT ENERGY -95.741143976644 Magnitude (Debye) : 1.06456 N -0.323839 -1.967041 0.586234 H -1.187133 -1.634558 0.212612 H 0.409483 -2.100283 -0.088334 C 0.138535 -1.220891 1.735624 H -0.550988 -1.467983 2.545397 H 1.134005 -1.503653 2.037580 H 0.165435 -0.144206 1.728985 Methylamine-30water-NPT-pos-1_01251 FINAL SINGLE POINT ENERGY -95.741348745045 Magnitude (Debye) : 1.09496 N -0.319419 -1.970997 0.590944 H -1.177413 -1.619948 0.194702 H 0.410976 -2.107408 -0.080634 C 0.132205 -1.216765 1.738332 H -0.537166 -1.437859 2.536984 H 1.136574 -1.502458 2.036978 H 0.179128 -0.145208 1.718170 Methylamine-30water-NPT-pos-1_01252 FINAL SINGLE POINT ENERGY -95.741506956985 Magnitude (Debye) : 1.12986 N -0.315049 -1.975259 0.595644 H -1.165580 -1.603184 0.175007 H 0.413244 -2.112447 -0.077650 C 0.126190 -1.212828 1.741456 H -0.528603 -1.410398 2.537454 H 1.140724 -1.505543 2.035608 H 0.190594 -0.138612 1.699552 Methylamine-30water-NPT-pos-1_01253 FINAL SINGLE POINT ENERGY -95.742447908069 Magnitude (Debye) : 1.16907 N -0.311097 -1.979708 0.600185 H -1.148757 -1.585851 0.155631 H 0.417274 -2.115381 -0.078831 C 0.121146 -1.208921 1.744622 H -0.529161 -1.387017 2.550577 H 1.143687 -1.511888 2.033286 H 0.199749 -0.125988 1.673425 Methylamine-30water-NPT-pos-1_01254 FINAL SINGLE POINT ENERGY -95.743796440704 Magnitude (Debye) : 1.21370 N -0.307747 -1.984253 0.604397 H -1.125633 -1.569179 0.138229 H 0.422956 -2.116070 -0.082366 C 0.117371 -1.204848 1.747744 H -0.538613 -1.367543 2.575080 H 1.143110 -1.520241 2.030104 H 0.206368 -0.111339 1.640932 Methylamine-30water-NPT-pos-1_01255 FINAL SINGLE POINT ENERGY -95.744365752510 Magnitude (Debye) : 1.26497 N -0.304992 -1.988848 0.608139 H -1.096841 -1.553735 0.123630 H 0.429496 -2.114408 -0.085666 C 0.114776 -1.200452 1.751017 H -0.553024 -1.350694 2.604996 H 1.137690 -1.529393 2.026547 H 0.210118 -0.099446 1.603983 Methylamine-30water-NPT-pos-1_01256 FINAL SINGLE POINT ENERGY -95.743814633107 Magnitude (Debye) : 1.32248 N -0.302702 -1.993493 0.611347 H -1.064739 -1.539315 0.111738 H 0.436109 -2.110507 -0.086167 C 0.113056 -1.195649 1.754693 H -0.567282 -1.334996 2.632808 H 1.127473 -1.538380 2.023475 H 0.210743 -0.094295 1.564931 Methylamine-30water-NPT-pos-1_01257 FINAL SINGLE POINT ENERGY -95.742833428222 Magnitude (Debye) : 1.38384 N -0.300701 -1.998211 0.614050 H -1.032732 -1.525087 0.101719 H 0.442580 -2.104775 -0.082016 C 0.111846 -1.190436 1.758898 H -0.577246 -1.319361 2.652283 H 1.113840 -1.546585 2.022004 H 0.208230 -0.098120 1.526152 Methylamine-30water-NPT-pos-1_01258 FINAL SINGLE POINT ENERGY -95.742179915893 Magnitude (Debye) : 1.44553 N -0.298862 -2.003026 0.616355 H -1.004195 -1.510039 0.092512 H 0.449496 -2.097894 -0.072436 C 0.110810 -1.184907 1.763587 H -0.580633 -1.303220 2.659711 H 1.099174 -1.553751 2.023330 H 0.202907 -0.110983 1.489669 Methylamine-30water-NPT-pos-1_01259 FINAL SINGLE POINT ENERGY -95.741965543998 Magnitude (Debye) : 1.50375 N -0.297171 -2.007923 0.618389 H -0.981299 -1.493672 0.083537 H 0.458139 -2.090684 -0.057743 C 0.109695 -1.179271 1.768572 H -0.577214 -1.286466 2.654188 H 1.086213 -1.559851 2.028497 H 0.195467 -0.130709 1.456837 Methylamine-30water-NPT-pos-1_01260 FINAL SINGLE POINT ENERGY -95.741555499456 Magnitude (Debye) : 1.55494 N -0.295736 -2.012819 0.620249 H -0.964363 -1.476539 0.075171 H 0.470053 -2.083935 -0.039050 C 0.108416 -1.173852 1.773553 H -0.568857 -1.269380 2.637673 H 1.077166 -1.564820 2.038137 H 0.186932 -0.153177 1.428150 Methylamine-30water-NPT-pos-1_01261 FINAL SINGLE POINT ENERGY -95.740218975311 Magnitude (Debye) : 1.59620 N -0.294719 -2.017568 0.621973 H -0.952112 -1.460229 0.068590 H 0.486373 -2.078266 -0.017711 C 0.107117 -1.169049 1.778123 H -0.559550 -1.252540 2.614964 H 1.072941 -1.568285 2.052277 H 0.178543 -0.173177 1.403274 Methylamine-30water-NPT-pos-1_01262 FINAL SINGLE POINT ENERGY -95.738224825403 Magnitude (Debye) : 1.62572 N -0.294219 -2.022003 0.623556 H -0.942595 -1.446793 0.065104 H 0.507135 -2.074083 0.005247 C 0.106180 -1.165234 1.781789 H -0.554966 -1.236672 2.593060 H 1.072897 -1.569467 2.070318 H 0.171553 -0.185981 1.381495 Methylamine-30water-NPT-pos-1_01263 FINAL SINGLE POINT ENERGY -95.737012974308 Magnitude (Debye) : 1.64323 N -0.294192 -2.025989 0.624984 H -0.934096 -1.438006 0.065472 H 0.530925 -2.071626 0.029395 C 0.106068 -1.162624 1.784077 H -0.560740 -1.222348 2.578914 H 1.075238 -1.567377 2.091216 H 0.166975 -0.189154 1.362522 Methylamine-30water-NPT-pos-1_01264 FINAL SINGLE POINT ENERGY -95.737393010844 Magnitude (Debye) : 1.65039 N -0.294431 -2.029464 0.626282 H -0.925712 -1.434816 0.069508 H 0.555158 -2.071080 0.054695 C 0.107029 -1.161213 1.784769 H -0.579389 -1.209659 2.575675 H 1.077743 -1.561167 2.113773 H 0.165395 -0.183476 1.347111 Methylamine-30water-NPT-pos-1_01265 FINAL SINGLE POINT ENERGY -95.738239535952 Magnitude (Debye) : 1.65057 N -0.294614 -2.032436 0.627555 H -0.917580 -1.437070 0.076011 H 0.576866 -2.072646 0.081030 C 0.108880 -1.160799 1.784057 H -0.608314 -1.198211 2.580612 H 1.078462 -1.550444 2.136890 H 0.166931 -0.172261 1.336932 Methylamine-30water-NPT-pos-1_01266 FINAL SINGLE POINT ENERGY -95.738254873083 Magnitude (Debye) : 1.64737 N -0.294381 -2.034973 0.628992 H -0.910774 -1.443540 0.082961 H 0.593597 -2.076564 0.107778 C 0.111091 -1.161063 1.782408 H -0.641290 -1.187496 2.587246 H 1.076185 -1.535442 2.159721 H 0.171331 -0.159725 1.333802 Methylamine-30water-NPT-pos-1_01267 FINAL SINGLE POINT ENERGY -95.737651876179 Magnitude (Debye) : 1.64284 N -0.293426 -2.037187 0.630847 H -0.906859 -1.452348 0.088020 H 0.604103 -2.083098 0.133638 C 0.113028 -1.161665 1.780316 H -0.671661 -1.177218 2.589121 H 1.070650 -1.517041 2.181754 H 0.178109 -0.149485 1.338901 Methylamine-30water-NPT-pos-1_01268 FINAL SINGLE POINT ENERGY -95.737438221002 Magnitude (Debye) : 1.63651 N -0.291580 -2.039176 0.633374 H -0.907072 -1.461796 0.089309 H 0.608677 -2.092514 0.156691 C 0.114138 -1.162316 1.778169 H -0.694475 -1.167355 2.581992 H 1.062493 -1.496662 2.202817 H 0.186682 -0.143675 1.352306 Methylamine-30water-NPT-pos-1_01269 FINAL SINGLE POINT ENERGY -95.738142213548 Magnitude (Debye) : 1.62612 N -0.288873 -2.040976 0.636749 H -0.911469 -1.471222 0.086193 H 0.608999 -2.105045 0.174673 C 0.114029 -1.162816 1.776216 H -0.707237 -1.158094 2.564345 H 1.052961 -1.476070 2.223004 H 0.196485 -0.142583 1.372885 Methylamine-30water-NPT-pos-1_01270 FINAL SINGLE POINT ENERGY -95.739388213608 Magnitude (Debye) : 1.60897 N -0.285514 -2.042537 0.641026 H -0.918610 -1.481284 0.079558 H 0.607472 -2.120860 0.185445 C 0.112531 -1.163085 1.774573 H -0.710069 -1.149736 2.537289 H 1.043425 -1.457113 2.242497 H 0.207079 -0.144697 1.398432 Methylamine-30water-NPT-pos-1_01271 FINAL SINGLE POINT ENERGY -95.740345497512 Magnitude (Debye) : 1.58292 N -0.281774 -2.043765 0.646126 H -0.926099 -1.493428 0.071335 H 0.606098 -2.139992 0.187616 C 0.109740 -1.163151 1.773222 H -0.705799 -1.142613 2.504395 H 1.034857 -1.441474 2.261343 H 0.218236 -0.147145 1.426042 Methylamine-30water-NPT-pos-1_01272 FINAL SINGLE POINT ENERGY -95.740485173563 Magnitude (Debye) : 1.54677 N -0.277840 -2.044605 0.651867 H -0.931555 -1.509025 0.063651 H 0.605368 -2.162221 0.181110 C 0.106050 -1.163107 1.772014 H -0.699862 -1.136994 2.471371 H 1.027482 -1.430496 2.279284 H 0.229936 -0.146670 1.452687 Methylamine-30water-NPT-pos-1_01273 FINAL SINGLE POINT ENERGY -95.740292483770 Magnitude (Debye) : 1.50068 N -0.273737 -2.045092 0.657997 H -0.933477 -1.528710 0.058102 H 0.603955 -2.186957 0.167374 C 0.102083 -1.163021 1.770707 H -0.699289 -1.132992 2.444949 H 1.020733 -1.425088 2.295752 H 0.242209 -0.141023 1.475896 Methylamine-30water-NPT-pos-1_01274 FINAL SINGLE POINT ENERGY -95.740913036629 Magnitude (Debye) : 1.44715 N -0.269340 -2.045362 0.664252 H -0.931706 -1.552107 0.055370 H 0.599508 -2.213245 0.149038 C 0.098450 -1.162846 1.769107 H -0.709885 -1.130539 2.430366 H 1.013520 -1.425720 2.310036 H 0.254867 -0.130123 1.494242 Methylamine-30water-NPT-pos-1_01275 FINAL SINGLE POINT ENERGY -95.742373540871 Magnitude (Debye) : 1.39139 N -0.264469 -2.045619 0.670408 H -0.927495 -1.577904 0.055160 H 0.589937 -2.239938 0.129212 C 0.095436 -1.162395 1.767268 H -0.732609 -1.129472 2.428491 H 1.004645 -1.432460 2.321533 H 0.267305 -0.116186 1.507398 Methylamine-30water-NPT-pos-1_01276 FINAL SINGLE POINT ENERGY -95.743381796692 Magnitude (Debye) : 1.33955 N -0.258975 -2.046094 0.676323 H -0.923184 -1.604196 0.056449 H 0.574452 -2.265940 0.110746 C 0.092885 -1.161412 1.765529 H -0.762759 -1.129604 2.435477 H 0.993198 -1.445028 2.329954 H 0.278579 -0.102749 1.515815 Methylamine-30water-NPT-pos-1_01277 FINAL SINGLE POINT ENERGY -95.743279480370 Magnitude (Debye) : 1.29520 N -0.252826 -2.046988 0.681928 H -0.921459 -1.629061 0.058076 H 0.554018 -2.290436 0.095691 C 0.090400 -1.159681 1.764324 H -0.792953 -1.130681 2.445382 H 0.978845 -1.462855 2.335420 H 0.287698 -0.093298 1.520276 Methylamine-30water-NPT-pos-1_01278 FINAL SINGLE POINT ENERGY -95.742611516279 Magnitude (Debye) : 1.25725 N -0.246168 -2.048423 0.687191 H -0.924319 -1.651181 0.059529 H 0.531255 -2.313045 0.084969 C 0.087587 -1.157109 1.763994 H -0.816565 -1.132329 2.452887 H 0.961911 -1.485129 2.338444 H 0.293955 -0.090220 1.521559 Methylamine-30water-NPT-pos-1_01279 FINAL SINGLE POINT ENERGY -95.742120752280 Magnitude (Debye) : 1.22142 N -0.239346 -2.050410 0.692069 H -0.932235 -1.670213 0.061491 H 0.509876 -2.333812 0.078362 C 0.084182 -1.153759 1.764710 H -0.829413 -1.134062 2.454532 H 0.943267 -1.510829 2.339810 H 0.297153 -0.094230 1.520227 Methylamine-30water-NPT-pos-1_01280 FINAL SINGLE POINT ENERGY -95.742029548346 Magnitude (Debye) : 1.18384 N -0.232834 -2.052876 0.696497 H -0.944049 -1.686685 0.065658 H 0.493716 -2.353021 0.074897 C 0.080086 -1.149861 1.766488 H -0.830152 -1.135335 2.448956 H 0.924055 -1.538722 2.340378 H 0.297721 -0.104203 1.516528 Methylamine-30water-NPT-pos-1_01281 FINAL SINGLE POINT ENERGY -95.742040056814 Magnitude (Debye) : 1.14373 N -0.227104 -2.055731 0.700387 H -0.957630 -1.701553 0.073925 H 0.485581 -2.370811 0.073604 C 0.075386 -1.145797 1.769217 H -0.820289 -1.135612 2.436872 H 0.905381 -1.567347 2.340886 H 0.296689 -0.117366 1.510386 Methylamine-30water-NPT-pos-1_01282 FINAL SINGLE POINT ENERGY -95.741537686700 Magnitude (Debye) : 1.10311 N -0.222494 -2.058936 0.703645 H -0.970806 -1.715728 0.087483 H 0.486359 -2.386776 0.074312 C 0.070382 -1.142053 1.772683 H -0.804157 -1.134412 2.421035 H 0.888087 -1.595020 2.341817 H 0.295534 -0.129974 1.501499 Methylamine-30water-NPT-pos-1_01283 FINAL SINGLE POINT ENERGY -95.740286150857 Magnitude (Debye) : 1.06465 N -0.219136 -2.062532 0.706200 H -0.982100 -1.729775 0.106270 H 0.494903 -2.399852 0.077870 C 0.065585 -1.139119 1.776552 H -0.788581 -1.131323 2.405998 H 0.872689 -1.619914 2.343394 H 0.295811 -0.138562 1.489603 Methylamine-30water-NPT-pos-1_01284 FINAL SINGLE POINT ENERGY -95.739095705739 Magnitude (Debye) : 1.03018 N -0.216970 -2.066610 0.708055 H -0.991149 -1.743788 0.128857 H 0.508740 -2.408623 0.085613 C 0.061614 -1.137344 1.780407 H -0.781310 -1.125989 2.396990 H 0.859458 -1.640242 2.345707 H 0.298658 -0.141448 1.474883 Methylamine-30water-NPT-pos-1_01285 FINAL SINGLE POINT ENERGY -95.739072661805 Magnitude (Debye) : 1.00139 N -0.215807 -2.071263 0.709334 H -0.998750 -1.757417 0.152724 H 0.525101 -2.411849 0.098547 C 0.058935 -1.136855 1.783886 H -0.787610 -1.118078 2.397466 H 0.848558 -1.654509 2.348882 H 0.304388 -0.139553 1.458300 Methylamine-30water-NPT-pos-1_01286 FINAL SINGLE POINT ENERGY -95.739913286290 Magnitude (Debye) : 0.98124 N -0.215417 -2.076534 0.710283 H -1.006440 -1.770062 0.174861 H 0.541778 -2.408896 0.116721 C 0.057569 -1.137563 1.786865 H -0.806899 -1.107373 2.406744 H 0.840145 -1.661747 2.353208 H 0.312450 -0.135895 1.441528 Methylamine-30water-NPT-pos-1_01287 FINAL SINGLE POINT ENERGY -95.740356558000 Magnitude (Debye) : 0.97349 N -0.215625 -2.082394 0.711230 H -1.015580 -1.781209 0.192595 H 0.557624 -2.399908 0.138997 C 0.057089 -1.139246 1.789463 H -0.833080 -1.093938 2.420368 H 0.834429 -1.661646 2.359143 H 0.321771 -0.134170 1.426497 Methylamine-30water-NPT-pos-1_01288 FINAL SINGLE POINT ENERGY -95.740037745383 Magnitude (Debye) : 0.98094 N -0.216393 -2.088729 0.712508 H -1.026317 -1.790735 0.204321 H 0.572654 -2.385722 0.163202 C 0.056881 -1.141634 1.791878 H -0.858188 -1.078209 2.432782 H 0.831651 -1.654562 2.367208 H 0.331211 -0.137377 1.414835 Methylamine-30water-NPT-pos-1_01289 FINAL SINGLE POINT ENERGY -95.739640509445 Magnitude (Debye) : 1.00439 N -0.217829 -2.095366 0.714397 H -1.037141 -1.799006 0.209764 H 0.587703 -2.367558 0.186639 C 0.056395 -1.144491 1.794263 H -0.875606 -1.060908 2.439594 H 0.831960 -1.641377 2.377805 H 0.339924 -0.146983 1.407441 Methylamine-30water-NPT-pos-1_01290 FINAL SINGLE POINT ENERGY -95.739909477054 Magnitude (Debye) : 1.04311 N -0.220088 -2.102135 0.717081 H -1.045435 -1.806656 0.209626 H 0.603588 -2.346591 0.206844 C 0.055265 -1.147665 1.796702 H -0.881424 -1.042880 2.438436 H 0.835215 -1.623289 2.391021 H 0.347565 -0.162610 1.404293 Methylamine-30water-NPT-pos-1_01291 FINAL SINGLE POINT ENERGY -95.740931020293 Magnitude (Debye) : 1.09538 N -0.223230 -2.108938 0.720645 H -1.048596 -1.814201 0.204957 H 0.620109 -2.323594 0.222312 C 0.053340 -1.151127 1.799241 H -0.874726 -1.024926 2.429067 H 0.840797 -1.601617 2.406499 H 0.354361 -0.182128 1.404419 Methylamine-30water-NPT-pos-1_01292 FINAL SINGLE POINT ENERGY -95.741975154248 Magnitude (Debye) : 1.15826 N -0.227125 -2.115769 0.725085 H -1.045026 -1.821741 0.196656 H 0.635596 -2.298938 0.232758 C 0.050707 -1.154956 1.801890 H -0.857666 -1.007623 2.413315 H 0.847584 -1.577696 2.423417 H 0.361046 -0.202141 1.406067 Methylamine-30water-NPT-pos-1_01293 FINAL SINGLE POINT ENERGY -95.742145458680 Magnitude (Debye) : 1.22729 N -0.231460 -2.122697 0.730349 H -1.034617 -1.828838 0.185236 H 0.647414 -2.272889 0.238817 C 0.047708 -1.159290 1.804579 H -0.835457 -0.991091 2.394981 H 0.854112 -1.552869 2.440622 H 0.368604 -0.218964 1.407115 Methylamine-30water-NPT-pos-1_01294 FINAL SINGLE POINT ENERGY -95.741417446951 Magnitude (Debye) : 1.29711 N -0.235834 -2.129815 0.736374 H -1.018665 -1.834602 0.170866 H 0.653075 -2.245960 0.241481 C 0.044903 -1.164220 1.807115 H -0.815730 -0.974808 2.379336 H 0.858900 -1.528533 2.456883 H 0.377801 -0.229984 1.405704 Methylamine-30water-NPT-pos-1_01295 FINAL SINGLE POINT ENERGY -95.740946403379 Magnitude (Debye) : 1.36323 N -0.239883 -2.137204 0.743105 H -0.999303 -1.837934 0.153665 H 0.651254 -2.219088 0.241647 C 0.042901 -1.169689 1.809230 H -0.806170 -0.957795 2.371519 H 0.860800 -1.506154 2.471175 H 0.388678 -0.234781 1.400880 Methylamine-30water-NPT-pos-1_01296 FINAL SINGLE POINT ENERGY -95.741473009541 Magnitude (Debye) : 1.42404 N -0.243383 -2.144902 0.750474 H -0.978663 -1.837895 0.134197 H 0.642328 -2.193587 0.239867 C 0.042031 -1.175415 1.810758 H -0.810464 -0.939477 2.373884 H 0.859237 -1.487222 2.482916 H 0.400346 -0.235240 1.392831 Methylamine-30water-NPT-pos-1_01297 FINAL SINGLE POINT ENERGY -95.741928702011 Magnitude (Debye) : 1.48101 N -0.246305 -2.152886 0.758377 H -0.958183 -1.834049 0.113928 H 0.628365 -2.170970 0.236319 C 0.042115 -1.180901 1.811771 H -0.825866 -0.920615 2.384462 H 0.854299 -1.473143 2.492069 H 0.411261 -0.234589 1.382606 Methylamine-30water-NPT-pos-1_01298 FINAL SINGLE POINT ENERGY -95.741124018956 Magnitude (Debye) : 1.53666 N -0.248791 -2.161069 0.766642 H -0.938463 -1.826609 0.095271 H 0.612554 -2.152720 0.230967 C 0.042612 -1.185560 1.812508 H -0.845285 -0.903187 2.398401 H 0.846668 -1.465105 2.499094 H 0.419784 -0.236086 1.371570 Methylamine-30water-NPT-pos-1_01299 FINAL SINGLE POINT ENERGY -95.739455317245 Magnitude (Debye) : 1.59191 N -0.251050 -2.169317 0.775043 H -0.919687 -1.816331 0.081101 H 0.598193 -2.140127 0.223930 C 0.042928 -1.188894 1.813213 H -0.861331 -0.889398 2.410634 H 0.837403 -1.463937 2.504752 H 0.424717 -0.242032 1.360919 Methylamine-30water-NPT-pos-1_01300 FINAL SINGLE POINT ENERGY -95.738204685991 Magnitude (Debye) : 1.64482 N -0.253247 -2.177489 0.783323 H -0.902175 -1.804242 0.073969 H 0.587597 -2.134243 0.215930 C 0.042621 -1.190625 1.814063 H -0.868825 -0.880882 2.417535 H 0.827626 -1.470006 2.509815 H 0.425619 -0.253264 1.351384 Methylamine-30water-NPT-pos-1_01301 FINAL SINGLE POINT ENERGY -95.738153492094 Magnitude (Debye) : 1.69117 N -0.255433 -2.185464 0.791231 H -0.886685 -1.791352 0.075433 H 0.581511 -2.135915 0.208500 C 0.041478 -1.190753 1.815177 H -0.865548 -0.878378 2.417393 H 0.818173 -1.483123 2.514762 H 0.422936 -0.269019 1.343095 Methylamine-30water-NPT-pos-1_01302 FINAL SINGLE POINT ENERGY -95.738989074965 Magnitude (Debye) : 1.72617 N -0.257553 -2.193150 0.798564 H -0.874408 -1.778427 0.085705 H 0.579258 -2.145750 0.203714 C 0.039532 -1.189551 1.816629 H -0.852305 -0.881638 2.410445 H 0.809370 -1.502488 2.519544 H 0.417954 -0.287089 1.335552 Methylamine-30water-NPT-pos-1_01303 FINAL SINGLE POINT ENERGY -95.739683063064 Magnitude (Debye) : 1.74570 N -0.259503 -2.200495 0.805213 H -0.866745 -1.765890 0.103645 H 0.579392 -2.163992 0.203605 C 0.037071 -1.187529 1.818429 H -0.832894 -0.889375 2.398867 H 0.801036 -1.526703 2.523579 H 0.412580 -0.304311 1.327766 Methylamine-30water-NPT-pos-1_01304 FINAL SINGLE POINT ENERGY -95.739537323044 Magnitude (Debye) : 1.74684 N -0.261195 -2.207480 0.811180 H -0.864959 -1.753896 0.127066 H 0.580386 -2.190410 0.209554 C 0.034626 -1.185340 1.820477 H -0.813820 -0.899324 2.386640 H 0.792721 -1.553897 2.525981 H 0.408885 -0.317492 1.318670 Methylamine-30water-NPT-pos-1_01305 FINAL SINGLE POINT ENERGY -95.739096484082 Magnitude (Debye) : 1.72833 N -0.262615 -2.214111 0.816571 H -0.869733 -1.742589 0.153313 H 0.581128 -2.224255 0.221911 C 0.032881 -1.183622 1.822547 H -0.802898 -0.908676 2.378685 H 0.784026 -1.581958 2.525941 H 0.408457 -0.324610 1.307770 Methylamine-30water-NPT-pos-1_01306 FINAL SINGLE POINT ENERGY -95.739481713939 Magnitude (Debye) : 1.69133 N -0.263869 -2.220385 0.821552 H -0.880718 -1.732459 0.179918 H 0.581166 -2.264334 0.239910 C 0.032414 -1.182809 1.824387 H -0.805885 -0.915185 2.378677 H 0.774858 -1.608811 2.523083 H 0.411851 -0.325667 1.295722 Methylamine-30water-NPT-pos-1_01307 FINAL SINGLE POINT ENERGY -95.740390488764 Magnitude (Debye) : 1.63995 N -0.265187 -2.226257 0.826307 H -0.896338 -1.724606 0.205059 H 0.580690 -2.309166 0.261877 C 0.033381 -1.183003 1.825885 H -0.822711 -0.918336 2.386584 H 0.765538 -1.632671 2.517666 H 0.418481 -0.322595 1.284340 Methylamine-30water-NPT-pos-1_01308 FINAL SINGLE POINT ENERGY -95.740336719134 Magnitude (Debye) : 1.58028 N -0.266880 -2.231634 0.831000 H -0.914034 -1.720661 0.227553 H 0.580187 -2.357192 0.285717 C 0.035457 -1.184037 1.827124 H -0.847296 -0.919350 2.398628 H 0.756791 -1.652241 2.510600 H 0.427032 -0.318302 1.275996 Methylamine-30water-NPT-pos-1_01309 FINAL SINGLE POINT ENERGY -95.739025571576 Magnitude (Debye) : 1.51850 N -0.269243 -2.236423 0.835770 H -0.930952 -1.722353 0.246510 H 0.579844 -2.406940 0.309555 C 0.038093 -1.185648 1.828266 H -0.871223 -0.920057 2.409748 H 0.749660 -1.666817 2.503302 H 0.436058 -0.315552 1.272820 Methylamine-30water-NPT-pos-1_01310 FINAL SINGLE POINT ENERGY -95.737615007520 Magnitude (Debye) : 1.45912 N -0.272460 -2.240593 0.840723 H -0.944724 -1.730955 0.260973 H 0.579027 -2.456990 0.332255 C 0.040780 -1.187635 1.829440 H -0.887333 -0.921910 2.415889 H 0.745308 -1.676258 2.497403 H 0.444453 -0.316181 1.276104 Methylamine-30water-NPT-pos-1_01311 FINAL SINGLE POINT ENERGY -95.737330384260 Magnitude (Debye) : 1.40439 N -0.276546 -2.244202 0.845940 H -0.954055 -1.746839 0.269749 H 0.576226 -2.505873 0.353541 C 0.043172 -1.189917 1.830713 H -0.891327 -0.925625 2.414905 H 0.744712 -1.680840 2.494366 H 0.451703 -0.320722 1.286019 Methylamine-30water-NPT-pos-1_01312 FINAL SINGLE POINT ENERGY -95.738448156638 Magnitude (Debye) : 1.35493 N -0.281373 -2.247402 0.851490 H -0.958923 -1.769324 0.271458 H 0.569585 -2.552099 0.373714 C 0.045130 -1.192557 1.832105 H -0.882134 -0.931147 2.406668 H 0.748326 -1.681026 2.495100 H 0.457967 -0.328340 1.301569 Methylamine-30water-NPT-pos-1_01313 FINAL SINGLE POINT ENERGY -95.740244381316 Magnitude (Debye) : 1.31054 N -0.286731 -2.250404 0.857444 H -0.960339 -1.796879 0.264812 H 0.557744 -2.594377 0.393204 C 0.046744 -1.195752 1.833595 H -0.861976 -0.937676 2.393020 H 0.755875 -1.677315 2.499716 H 0.464029 -0.337043 1.320763 Methylamine-30water-NPT-pos-1_01314 FINAL SINGLE POINT ENERGY -95.741631593514 Magnitude (Debye) : 1.27079 N -0.292434 -2.253422 0.863865 H -0.959633 -1.827662 0.249112 H 0.540536 -2.631918 0.412186 C 0.048348 -1.199799 1.835096 H -0.836311 -0.943670 2.377709 H 0.766359 -1.670220 2.507532 H 0.471072 -0.344244 1.341028 Methylamine-30water-NPT-pos-1_01315 FINAL SINGLE POINT ENERGY -95.742284881895 Magnitude (Debye) : 1.23511 N -0.298407 -2.256609 0.870768 H -0.957525 -1.860126 0.224922 H 0.519278 -2.664655 0.430448 C 0.050491 -1.204995 1.836428 H -0.813034 -0.946986 2.365906 H 0.778295 -1.660362 2.517311 H 0.480221 -0.347686 1.359846 Methylamine-30water-NPT-pos-1_01316 FINAL SINGLE POINT ENERGY -95.743007925090 Magnitude (Debye) : 1.20364 N -0.304732 -2.260015 0.878079 H -0.953568 -1.893292 0.194495 H 0.496539 -2.693314 0.447501 C 0.053740 -1.211487 1.837361 H -0.799773 -0.945524 2.362566 H 0.790074 -1.648593 2.527617 H 0.491941 -0.346461 1.375429 Methylamine-30water-NPT-pos-1_01317 FINAL SINGLE POINT ENERGY -95.744210731306 Magnitude (Debye) : 1.17872 N -0.311589 -2.263616 0.885626 H -0.946423 -1.926515 0.161517 H 0.475411 -2.719155 0.462911 C 0.058354 -1.219130 1.837776 H -0.799569 -0.938435 2.369776 H 0.800284 -1.636042 2.537166 H 0.505652 -0.341538 1.387075 Methylamine-30water-NPT-pos-1_01318 FINAL SINGLE POINT ENERGY -95.744792048504 Magnitude (Debye) : 1.16502 N -0.319137 -2.267397 0.893169 H -0.934731 -1.959015 0.130171 H 0.458433 -2.743429 0.476759 C 0.064089 -1.227455 1.837793 H -0.808743 -0.926930 2.385390 H 0.807951 -1.624086 2.545069 H 0.519839 -0.335411 1.394995 Methylamine-30water-NPT-pos-1_01319 FINAL SINGLE POINT ENERGY -95.743874068313 Magnitude (Debye) : 1.16651 N -0.327401 -2.271427 0.900455 H -0.917911 -1.989567 0.104007 H 0.446697 -2.766764 0.489982 C 0.070374 -1.235822 1.837691 H -0.819621 -0.913669 2.404576 H 0.812665 -1.614254 2.550941 H 0.532611 -0.331150 1.399822 Methylamine-30water-NPT-pos-1_01320 FINAL SINGLE POINT ENERGY -95.742076483903 Magnitude (Debye) : 1.18275 N -0.336229 -2.275876 0.907267 H -0.896524 -2.016459 0.085111 H 0.439663 -2.788907 0.504282 C 0.076619 -1.243616 1.837742 H -0.824797 -0.901464 2.422379 H 0.814610 -1.608084 2.554872 H 0.542318 -0.331420 1.402121 Methylamine-30water-NPT-pos-1_01321 FINAL SINGLE POINT ENERGY -95.740663632529 Magnitude (Debye) : 1.20892 N -0.345335 -2.280973 0.913487 H -0.872200 -2.037680 0.073664 H 0.435745 -2.809013 0.521630 C 0.082366 -1.250387 1.838120 H -0.819479 -0.892420 2.435199 H 0.814484 -1.606960 2.557314 H 0.548005 -0.337830 1.402104 Methylamine-30water-NPT-pos-1_01322 FINAL SINGLE POINT ENERGY -95.740427878797 Magnitude (Debye) : 1.23955 N -0.354376 -2.286942 0.919135 H -0.847275 -2.051228 0.068004 H 0.433167 -2.826246 0.543636 C 0.087336 -1.255910 1.838896 H -0.802022 -0.887626 2.441240 H 0.813284 -1.611951 2.558855 H 0.549632 -0.350639 1.399522 Methylamine-30water-NPT-pos-1_01323 FINAL SINGLE POINT ENERGY -95.741251484140 Magnitude (Debye) : 1.27161 N -0.363040 -2.293945 0.924363 H -0.824146 -2.055489 0.065276 H 0.430645 -2.840283 0.571093 C 0.091433 -1.260219 1.840064 H -0.773825 -0.887063 2.440603 H 0.811993 -1.623663 2.559915 H 0.548126 -0.368735 1.393675 Methylamine-30water-NPT-pos-1_01324 FINAL SINGLE POINT ENERGY -95.742266840153 Magnitude (Debye) : 1.30441 N -0.371131 -2.302025 0.929387 H -0.804468 -2.049661 0.062724 H 0.427695 -2.851548 0.603788 C 0.094768 -1.263601 1.841535 H -0.739157 -0.889501 2.435358 H 0.811277 -1.642088 2.560461 H 0.545243 -0.389897 1.383512 Methylamine-30water-NPT-pos-1_01325 FINAL SINGLE POINT ENERGY -95.742572050988 Magnitude (Debye) : 1.33761 N -0.378608 -2.311073 0.934373 H -0.788494 -2.034132 0.059160 H 0.424632 -2.861153 0.640548 C 0.097672 -1.266552 1.843129 H -0.704735 -0.892481 2.429459 H 0.811330 -1.666524 2.559899 H 0.543183 -0.411429 1.367900 Methylamine-30water-NPT-pos-1_01326 FINAL SINGLE POINT ENERGY -95.742244774048 Magnitude (Debye) : 1.37010 N -0.385575 -2.320819 0.939370 H -0.775023 -2.010682 0.055649 H 0.422289 -2.870624 0.679512 C 0.100636 -1.269648 1.844580 H -0.678266 -0.892757 2.427879 H 0.811911 -1.695594 2.557231 H 0.543946 -0.431150 1.346137 Methylamine-30water-NPT-pos-1_01327 FINAL SINGLE POINT ENERGY -95.742174617885 Magnitude (Debye) : 1.40075 N -0.392203 -2.330897 0.944325 H -0.762048 -1.982262 0.054797 H 0.421469 -2.881420 0.718546 C 0.104090 -1.273347 1.845652 H -0.665259 -0.887660 2.434347 H 0.812539 -1.727406 2.551425 H 0.548628 -0.448362 1.318573 Methylamine-30water-NPT-pos-1_01328 FINAL SINGLE POINT ENERGY -95.742260614974 Magnitude (Debye) : 1.42964 N -0.398625 -2.340931 0.949156 H -0.747638 -1.952385 0.059243 H 0.422282 -2.894385 0.755662 C 0.108143 -1.277807 1.846296 H -0.665714 -0.876792 2.448742 H 0.812733 -1.759815 2.541829 H 0.557052 -0.464141 1.286963 Methylamine-30water-NPT-pos-1_01329 FINAL SINGLE POINT ENERGY -95.741307297499 Magnitude (Debye) : 1.45799 N -0.404855 -2.350615 0.953811 H -0.730561 -1.924374 0.070359 H 0.423744 -2.909417 0.789265 C 0.112539 -1.282873 1.846662 H -0.674227 -0.862305 2.466908 H 0.812257 -1.790714 2.528461 H 0.568012 -0.480702 1.254196 Methylamine-30water-NPT-pos-1_01330 FINAL SINGLE POINT ENERGY -95.738941133588 Magnitude (Debye) : 1.48682 N -0.410795 -2.359757 0.958315 H -0.710520 -1.900754 0.087599 H 0.424001 -2.925600 0.818149 C 0.116874 -1.288258 1.846952 H -0.683404 -0.847476 2.483138 H 0.811299 -1.818328 2.512118 H 0.579904 -0.500326 1.223537 Methylamine-30water-NPT-pos-1_01331 FINAL SINGLE POINT ENERGY -95.736067864382 Magnitude (Debye) : 1.51631 N -0.416285 -2.368288 0.962781 H -0.688103 -1.882884 0.108437 H 0.421051 -2.941728 0.841427 C 0.120793 -1.293718 1.847291 H -0.687035 -0.835207 2.492637 H 0.810517 -1.841446 2.494310 H 0.591335 -0.524473 1.197809 Methylamine-30water-NPT-pos-1_01332 FINAL SINGLE POINT ENERGY -95.733846798763 Magnitude (Debye) : 1.54613 N -0.421180 -2.376237 0.967397 H -0.664540 -1.870895 0.128828 H 0.413548 -2.956916 0.858483 C 0.124073 -1.299137 1.847713 H -0.681436 -0.827324 2.492636 H 0.810927 -1.859521 2.477015 H 0.601510 -0.553353 1.178817 Methylamine-30water-NPT-pos-1_01333 FINAL SINGLE POINT ENERGY -95.732845599555 Magnitude (Debye) : 1.57592 N -0.425412 -2.383670 0.972369 H -0.641316 -1.864062 0.144251 H 0.401314 -2.971010 0.868990 C 0.126649 -1.304553 1.848177 H -0.665695 -0.824359 2.482614 H 0.813620 -1.872589 2.462318 H 0.610408 -0.585846 1.167040 Methylamine-30water-NPT-pos-1_01334 FINAL SINGLE POINT ENERGY -95.732751944363 Magnitude (Debye) : 1.60494 N -0.429025 -2.390607 0.977827 H -0.619711 -1.861634 0.151263 H 0.385433 -2.984690 0.872930 C 0.128628 -1.310176 1.848584 H -0.641659 -0.825430 2.464304 H 0.819401 -1.881032 2.451997 H 0.618801 -0.619689 1.161574 Methylamine-30water-NPT-pos-1_01335 FINAL SINGLE POINT ENERGY -95.732704597831 Magnitude (Debye) : 1.63119 N -0.432158 -2.396965 0.983731 H -0.600528 -1.863703 0.148857 H 0.367917 -2.999264 0.870615 C 0.130332 -1.316383 1.848771 H -0.613868 -0.828104 2.441611 H 0.828448 -1.885282 2.447191 H 0.628109 -0.651896 1.160369 Methylamine-30water-NPT-pos-1_01336 FINAL SINGLE POINT ENERGY -95.732467703547 Magnitude (Debye) : 1.65135 N -0.434986 -2.402584 0.989860 H -0.584160 -1.871395 0.138739 H 0.350922 -3.016112 0.862719 C 0.132277 -1.323676 1.848508 H -0.588926 -0.828571 2.420051 H 0.840143 -1.885634 2.448261 H 0.640013 -0.679464 1.160845 Methylamine-30water-NPT-pos-1_01337 FINAL SINGLE POINT ENERGY -95.733155860405 Magnitude (Debye) : 1.66221 N -0.437625 -2.407335 0.995878 H -0.570865 -1.886179 0.124350 H 0.335775 -3.035938 0.850352 C 0.135045 -1.332520 1.847561 H -0.573326 -0.822840 2.404966 H 0.853167 -1.882244 2.454874 H 0.655778 -0.700240 1.160857 Methylamine-30water-NPT-pos-1_01338 FINAL SINGLE POINT ENERGY -95.735478335814 Magnitude (Debye) : 1.66290 N -0.440060 -2.411220 1.001430 H -0.560984 -1.908888 0.109407 H 0.322388 -3.058226 0.835139 C 0.139016 -1.343066 1.845834 H -0.569864 -0.809162 2.398636 H 0.865782 -1.875286 2.466233 H 0.675561 -0.713612 1.159592 Methylamine-30water-NPT-pos-1_01339 FINAL SINGLE POINT ENERGY -95.738082467577 Magnitude (Debye) : 1.65539 N -0.442167 -2.414410 1.006217 H -0.555001 -1.939100 0.096766 H 0.309487 -3.081362 0.819173 C 0.144199 -1.354987 1.843460 H -0.575753 -0.789710 2.398824 H 0.876210 -1.865156 2.481326 H 0.698144 -0.720613 1.157800 Methylamine-30water-NPT-pos-1_01340 FINAL SINGLE POINT ENERGY -95.739397816807 Magnitude (Debye) : 1.64259 N -0.443773 -2.417206 1.010051 H -0.553481 -1.975061 0.087807 H 0.295465 -3.103361 0.804771 C 0.150352 -1.367598 1.840698 H -0.584768 -0.769417 2.400561 H 0.882968 -1.852617 2.499130 H 0.721334 -0.723412 1.157214 Methylamine-30water-NPT-pos-1_01341 FINAL SINGLE POINT ENERGY -95.739468391855 Magnitude (Debye) : 1.62570 N -0.444731 -2.419960 1.012880 H -0.556977 -2.013986 0.082294 H 0.279275 -3.122703 0.794117 C 0.157192 -1.380131 1.837781 H -0.590791 -0.753429 2.398971 H 0.885082 -1.838852 2.518728 H 0.742750 -0.724527 1.159618 Methylamine-30water-NPT-pos-1_01342 FINAL SINGLE POINT ENERGY -95.739358220287 Magnitude (Debye) : 1.60329 N -0.444966 -2.423001 1.014785 H -0.565964 -2.052585 0.078730 H 0.260933 -3.138876 0.788906 C 0.164498 -1.391935 1.834851 H -0.589793 -0.745436 2.390821 H 0.882172 -1.825376 2.539384 H 0.760536 -0.726155 1.166114 Methylamine-30water-NPT-pos-1_01343 FINAL SINGLE POINT ENERGY -95.739891443950 Magnitude (Debye) : 1.57249 N -0.444490 -2.426565 1.015926 H -0.580723 -2.087711 0.075218 H 0.241600 -3.152539 0.790091 C 0.172117 -1.402560 1.831966 H -0.580283 -0.747123 2.374848 H 0.874409 -1.813873 2.560551 H 0.773822 -0.729749 1.176785 Methylamine-30water-NPT-pos-1_01344 FINAL SINGLE POINT ENERGY -95.741010242081 Magnitude (Debye) : 1.53121 N -0.443399 -2.430755 1.016458 H -0.601165 -2.117033 0.070623 H 0.223295 -3.165331 0.797763 C 0.179959 -1.411802 1.829118 H -0.563252 -0.758063 2.351667 H 0.862394 -1.805968 2.581805 H 0.782925 -0.735837 1.190660 Methylamine-30water-NPT-pos-1_01345 FINAL SINGLE POINT ENERGY -95.741883115485 Magnitude (Debye) : 1.47970 N -0.441850 -2.435553 1.016461 H -0.626628 -2.139430 0.065422 H 0.208278 -3.179318 0.811224 C 0.188015 -1.419722 1.826253 H -0.542077 -0.775671 2.323632 H 0.846984 -1.803028 2.602732 H 0.789345 -0.744019 1.205877 Methylamine-30water-NPT-pos-1_01346 FINAL SINGLE POINT ENERGY -95.741780545281 Magnitude (Debye) : 1.42039 N -0.440005 -2.440895 1.015929 H -0.655787 -2.154962 0.061630 H 0.198215 -3.196092 0.829229 C 0.196371 -1.426643 1.823284 H -0.522275 -0.795331 2.294553 H 0.829116 -1.805991 2.622798 H 0.795527 -0.753163 1.220022 Methylamine-30water-NPT-pos-1_01347 FINAL SINGLE POINT ENERGY -95.741147755494 Magnitude (Debye) : 1.35656 N -0.437968 -2.446752 1.014815 H -0.686795 -2.164521 0.061845 H 0.193447 -3.215881 0.850292 C 0.205174 -1.433059 1.820113 H -0.510364 -0.811299 2.268811 H 0.809654 -1.815238 2.641287 H 0.804288 -0.761854 1.230686 Methylamine-30water-NPT-pos-1_01348 FINAL SINGLE POINT ENERGY -95.741235075824 Magnitude (Debye) : 1.29140 N -0.435747 -2.453167 1.013109 H -0.717635 -2.169386 0.068051 H 0.192811 -3.237213 0.872862 C 0.214491 -1.439397 1.816707 H -0.511166 -0.818974 2.249566 H 0.789292 -1.830533 2.657322 H 0.817928 -0.769086 1.236216 Methylamine-30water-NPT-pos-1_01349 FINAL SINGLE POINT ENERGY -95.742094908193 Magnitude (Debye) : 1.22812 N -0.433260 -2.460228 1.010901 H -0.746537 -2.170851 0.080788 H 0.194166 -3.257514 0.895334 C 0.224121 -1.445767 1.813163 H -0.524712 -0.817462 2.237007 H 0.768536 -1.851049 2.669996 H 0.837342 -0.774911 1.236365 Methylamine-30water-NPT-pos-1_01350 FINAL SINGLE POINT ENERGY -95.742412360287 Magnitude (Debye) : 1.16989 N -0.430376 -2.468002 1.008405 H -0.772350 -2.169980 0.098869 H 0.195294 -3.274222 0.916021 C 0.233588 -1.451926 1.809679 H -0.545898 -0.809801 2.228501 H 0.747796 -1.875503 2.678545 H 0.861690 -0.780625 1.232400 Methylamine-30water-NPT-pos-1_01351 FINAL SINGLE POINT ENERGY -95.741463935719 Magnitude (Debye) : 1.11870 N -0.426970 -2.476485 1.005939 H -0.794710 -2.167497 0.119657 H 0.194697 -3.285818 0.933213 C 0.242336 -1.457493 1.806426 H -0.567332 -0.800640 2.220472 H 0.727525 -1.902351 2.682513 H 0.888836 -0.788312 1.226566 Methylamine-30water-NPT-pos-1_01352 FINAL SINGLE POINT ENERGY -95.739882177313 Magnitude (Debye) : 1.07479 N -0.422970 -2.485553 1.003849 H -0.813917 -2.163841 0.139858 H 0.192058 -3.292398 0.945327 C 0.249906 -1.462169 1.803483 H -0.582360 -0.793973 2.210032 H 0.708314 -1.929992 2.681869 H 0.916211 -0.800066 1.221268 Methylamine-30water-NPT-pos-1_01353 FINAL SINGLE POINT ENERGY -95.738721974498 Magnitude (Debye) : 1.03833 N -0.418404 -2.494957 1.002413 H -0.830503 -2.159418 0.156663 H 0.188352 -3.295746 0.951043 C 0.256007 -1.465837 1.800834 H -0.586561 -0.792178 2.195580 H 0.690907 -1.956934 2.677051 H 0.941606 -0.817316 1.218398 Methylamine-30water-NPT-pos-1_01354 FINAL SINGLE POINT ENERGY -95.738564072135 Magnitude (Debye) : 1.01160 N -0.413428 -2.504342 1.001765 H -0.844660 -2.154937 0.168747 H 0.185555 -3.298841 0.949401 C 0.260520 -1.468589 1.798410 H -0.578149 -0.795861 2.176822 H 0.676126 -1.981913 2.668947 H 0.963681 -0.840462 1.218967 Methylamine-30water-NPT-pos-1_01355 FINAL SINGLE POINT ENERGY -95.739183626735 Magnitude (Debye) : 0.99879 N -0.408292 -2.513341 1.001878 H -0.855943 -2.151540 0.176506 H 0.185843 -3.304668 0.939836 C 0.263498 -1.470717 1.796117 H -0.558085 -0.803846 2.154662 H 0.664763 -2.003949 2.658802 H 0.982219 -0.868788 1.222972 Methylamine-30water-NPT-pos-1_01356 FINAL SINGLE POINT ENERGY -95.739729431118 Magnitude (Debye) : 1.00293 N -0.403244 -2.521715 1.002619 H -0.863444 -2.150568 0.181399 H 0.190455 -3.314602 0.922227 C 0.265181 -1.472716 1.793853 H -0.530155 -0.813089 2.131101 H 0.657452 -2.022331 2.648061 H 0.998159 -0.900603 1.229435 Methylamine-30water-NPT-pos-1_01357 FINAL SINGLE POINT ENERGY -95.739511340003 Magnitude (Debye) : 1.02315 N -0.398430 -2.529452 1.003819 H -0.866294 -2.153098 0.184960 H 0.198914 -3.327353 0.897012 C 0.265998 -1.475245 1.791504 H -0.500686 -0.818766 2.109005 H 0.654549 -2.036570 2.638190 H 1.013336 -0.933596 1.236649 Methylamine-30water-NPT-pos-1_01358 FINAL SINGLE POINT ENERGY -95.739176704103 Magnitude (Debye) : 1.05543 N -0.393876 -2.536750 1.005326 H -0.864148 -2.159544 0.188041 H 0.209299 -3.339460 0.865319 C 0.266489 -1.479004 1.788957 H -0.476968 -0.815343 2.091385 H 0.656037 -2.046326 2.630522 H 1.029829 -0.965402 1.242676 Methylamine-30water-NPT-pos-1_01359 FINAL SINGLE POINT ENERGY -95.740045981973 Magnitude (Debye) : 1.09549 N -0.389531 -2.543903 1.007034 H -0.857440 -2.169494 0.190551 H 0.219328 -3.346939 0.828942 C 0.267091 -1.484471 1.786162 H -0.463824 -0.799300 2.080001 H 0.661480 -2.051362 2.626128 H 1.048973 -0.994211 1.246048 Methylamine-30water-NPT-pos-1_01360 FINAL SINGLE POINT ENERGY -95.741856089637 Magnitude (Debye) : 1.14087 N -0.385342 -2.551183 1.008889 H -0.847359 -2.181791 0.191623 H 0.227441 -3.346864 0.790096 C 0.267939 -1.491629 1.783180 H -0.460580 -0.772000 2.074226 H 0.670034 -2.051517 2.625715 H 1.070501 -1.019155 1.246316 Methylamine-30water-NPT-pos-1_01361 FINAL SINGLE POINT ENERGY -95.743025992027 Magnitude (Debye) : 1.19073 N -0.381305 -2.558751 1.010870 H -0.835551 -2.194821 0.190146 H 0.233382 -3.338224 0.751040 C 0.268932 -1.499985 1.780148 H -0.461932 -0.739419 2.071483 H 0.680535 -2.046728 2.629512 H 1.092417 -1.040268 1.244111 Methylamine-30water-NPT-pos-1_01362 FINAL SINGLE POINT ENERGY -95.742891054853 Magnitude (Debye) : 1.24462 N -0.377498 -2.566627 1.012955 H -0.823654 -2.206924 0.185511 H 0.238300 -3.322067 0.713699 C 0.269961 -1.508851 1.777202 H -0.461617 -0.709004 2.068760 H 0.691614 -2.037062 2.637197 H 1.111715 -1.058115 1.240704 Methylamine-30water-NPT-pos-1_01363 FINAL SINGLE POINT ENERGY -95.742111820979 Magnitude (Debye) : 1.30196 N -0.374091 -2.574703 1.015087 H -0.812865 -2.216785 0.178222 H 0.244465 -3.301076 0.679383 C 0.271036 -1.517597 1.774447 H -0.455095 -0.686911 2.063714 H 0.701847 -2.022790 2.647943 H 1.125449 -1.073349 1.237386 Methylamine-30water-NPT-pos-1_01364 FINAL SINGLE POINT ENERGY -95.741708379629 Magnitude (Debye) : 1.36191 N -0.371301 -2.582810 1.017160 H -0.803795 -2.223641 0.170011 H 0.254568 -3.278617 0.648779 C 0.272258 -1.525777 1.771975 H -0.440361 -0.676862 2.055026 H 0.709914 -2.004457 2.660592 H 1.131640 -1.086422 1.234988 Methylamine-30water-NPT-pos-1_01365 FINAL SINGLE POINT ENERGY -95.742134430636 Magnitude (Debye) : 1.42303 N -0.369308 -2.590819 1.019030 H -0.796612 -2.227257 0.163324 H 0.270638 -3.257451 0.622314 C 0.273772 -1.533156 1.769872 H -0.417899 -0.679891 2.042397 H 0.714782 -1.982947 2.673903 H 1.129828 -1.097470 1.233608 Methylamine-30water-NPT-pos-1_01366 FINAL SINGLE POINT ENERGY -95.742856465023 Magnitude (Debye) : 1.48275 N -0.368164 -2.598712 1.020533 H -0.791311 -2.227750 0.160499 H 0.293029 -3.238741 0.600675 C 0.275717 -1.539726 1.768213 H -0.390528 -0.694239 2.026473 H 0.715866 -1.959486 2.686802 H 1.121258 -1.106317 1.232521 Methylamine-30water-NPT-pos-1_01367 FINAL SINGLE POINT ENERGY -95.742784394050 Magnitude (Debye) : 1.53720 N -0.367752 -2.606582 1.021515 H -0.787935 -2.225400 0.163049 H 0.320094 -3.222030 0.585028 C 0.278228 -1.545715 1.767038 H -0.363259 -0.715269 2.008767 H 0.713124 -1.935594 2.698575 H 1.108693 -1.112559 1.230290 Methylamine-30water-NPT-pos-1_01368 FINAL SINGLE POINT ENERGY -95.741649574229 Magnitude (Debye) : 1.58191 N -0.367821 -2.614574 1.021894 H -0.786674 -2.220516 0.171285 H 0.348791 -3.206101 0.576651 C 0.281438 -1.551549 1.766331 H -0.342723 -0.735926 1.991405 H 0.707077 -1.912952 2.708967 H 1.095726 -1.115740 1.225152 Methylamine-30water-NPT-pos-1_01369 FINAL SINGLE POINT ENERGY -95.740785352400 Magnitude (Debye) : 1.61308 N -0.368069 -2.622806 1.021699 H -0.787857 -2.213374 0.184310 H 0.375761 -3.189997 0.576288 C 0.285435 -1.557676 1.766023 H -0.335353 -0.748904 1.976415 H 0.698689 -1.893209 2.718160 H 1.085616 -1.115661 1.215706 Methylamine-30water-NPT-pos-1_01370 FINAL SINGLE POINT ENERGY -95.741298870216 Magnitude (Debye) : 1.62907 N -0.368216 -2.631315 1.021083 H -0.791849 -2.204240 0.200372 H 0.398312 -3.173613 0.583679 C 0.290129 -1.564221 1.766030 H -0.344246 -0.750609 1.964661 H 0.689150 -1.877731 2.726596 H 1.080028 -1.112722 1.201698 Methylamine-30water-NPT-pos-1_01371 FINAL SINGLE POINT ENERGY -95.742083930527 Magnitude (Debye) : 1.63141 N -0.368066 -2.640021 1.020276 H -0.798846 -2.193513 0.217466 H 0.415057 -3.157857 0.597391 C 0.295160 -1.570776 1.766261 H -0.367143 -0.743625 1.955409 H 0.679606 -1.867384 2.734696 H 1.078471 -1.108049 1.184413 Methylamine-30water-NPT-pos-1_01372 FINAL SINGLE POINT ENERGY -95.741481161183 Magnitude (Debye) : 1.62445 N -0.367557 -2.648725 1.019538 H -0.808622 -2.181965 0.234019 H 0.426205 -3.144532 0.614926 C 0.299998 -1.576610 1.766618 H -0.397861 -0.734646 1.947122 H 0.670960 -1.862446 2.742568 H 1.078836 -1.103256 1.166341 Methylamine-30water-NPT-pos-1_01373 FINAL SINGLE POINT ENERGY -95.739441810708 Magnitude (Debye) : 1.61359 N -0.366763 -2.657149 1.019107 H -0.820367 -2.170899 0.249300 H 0.433377 -3.135976 0.633101 C 0.304129 -1.581037 1.767002 H -0.429429 -0.730484 1.938523 H 0.663786 -1.862668 2.749835 H 1.078587 -1.099950 1.150359 Methylamine-30water-NPT-pos-1_01374 FINAL SINGLE POINT ENERGY -95.737261745841 Magnitude (Debye) : 1.60308 N -0.365846 -2.665001 1.019167 H -0.832764 -2.162054 0.263331 H 0.438799 -3.134427 0.648716 C 0.307149 -1.583644 1.767341 H -0.456211 -0.735758 1.929050 H 0.658357 -1.867406 2.755674 H 1.075830 -1.099274 1.138878 Methylamine-30water-NPT-pos-1_01375 FINAL SINGLE POINT ENERGY -95.736260179084 Magnitude (Debye) : 1.59488 N -0.364944 -2.672056 1.019834 H -0.844313 -2.157209 0.276400 H 0.443951 -3.141198 0.659372 C 0.308772 -1.584335 1.767624 H -0.474671 -0.752377 1.918824 H 0.654733 -1.875784 2.759036 H 1.069893 -1.101641 1.133273 Methylamine-30water-NPT-pos-1_01376 FINAL SINGLE POINT ENERGY -95.736698015756 Magnitude (Debye) : 1.58853 N -0.364070 -2.678234 1.021153 H -0.853750 -2.157703 0.288523 H 0.448433 -3.156067 0.664043 C 0.308831 -1.583310 1.767890 H -0.483593 -0.779670 1.908499 H 0.652876 -1.886843 2.758978 H 1.061492 -1.106652 1.133627 Methylamine-30water-NPT-pos-1_01377 FINAL SINGLE POINT ENERGY -95.737688473364 Magnitude (Debye) : 1.58165 N -0.363096 -2.683614 1.023126 H -0.860389 -2.164103 0.299130 H 0.449990 -3.177329 0.663099 C 0.307287 -1.581039 1.768209 H -0.484278 -0.814511 1.899147 H 0.652740 -1.899676 2.754971 H 1.052572 -1.113180 1.138751 Methylamine-30water-NPT-pos-1_01378 FINAL SINGLE POINT ENERGY -95.738123870229 Magnitude (Debye) : 1.57076 N -0.361824 -2.688399 1.025746 H -0.864282 -2.176113 0.307067 H 0.445685 -3.202482 0.657826 C 0.304287 -1.578228 1.768651 H -0.480749 -0.851407 1.892169 H 0.654326 -1.913519 2.747101 H 1.045823 -1.119615 1.146540 Methylamine-30water-NPT-pos-1_01379 FINAL SINGLE POINT ENERGY -95.737963243672 Magnitude (Debye) : 1.55260 N -0.360088 -2.692836 1.029007 H -0.866107 -2.192772 0.310912 H 0.433316 -3.229062 0.649847 C 0.300198 -1.575726 1.769225 H -0.479397 -0.883121 1.889150 H 0.657681 -1.927790 2.736102 H 1.043796 -1.124310 1.154682 Methylamine-30water-NPT-pos-1_01380 FINAL SINGLE POINT ENERGY -95.738580780114 Magnitude (Debye) : 1.52569 N -0.357831 -2.697119 1.032893 H -0.866818 -2.212847 0.309531 H 0.412333 -3.255272 0.640682 C 0.295530 -1.574302 1.769830 H -0.486886 -0.902757 1.891455 H 0.662868 -1.942062 2.723239 H 1.047788 -1.126138 1.161571 Methylamine-30water-NPT-pos-1_01381 FINAL SINGLE POINT ENERGY -95.740696548027 Magnitude (Debye) : 1.49145 N -0.355152 -2.701322 1.037341 H -0.867181 -2.235279 0.302711 H 0.384106 -3.280326 0.631485 C 0.290672 -1.574335 1.770275 H -0.506118 -0.907198 1.899614 H 0.669868 -1.955990 2.710060 H 1.057069 -1.124831 1.166932 Methylamine-30water-NPT-pos-1_01382 FINAL SINGLE POINT ENERGY -95.742745562657 Magnitude (Debye) : 1.45374 N -0.352308 -2.705392 1.042225 H -0.867453 -2.259409 0.291524 H 0.351632 -3.304505 0.622977 C 0.285677 -1.575677 1.770354 H -0.533677 -0.898992 1.912917 H 0.678485 -1.969215 2.698062 H 1.069036 -1.120926 1.171709 Methylamine-30water-NPT-pos-1_01383 FINAL SINGLE POINT ENERGY -95.743034040465 Magnitude (Debye) : 1.41720 N -0.349652 -2.709202 1.047359 H -0.867375 -2.284847 0.278165 H 0.318760 -3.328829 0.615606 C 0.280365 -1.577862 1.769934 H -0.561977 -0.884353 1.929690 H 0.688245 -1.981274 2.688294 H 1.080188 -1.115384 1.177359 Methylamine-30water-NPT-pos-1_01384 FINAL SINGLE POINT ENERGY -95.741790144609 Magnitude (Debye) : 1.38529 N -0.347530 -2.712634 1.052512 H -0.866460 -2.311103 0.265297 H 0.289075 -3.354308 0.609934 C 0.274579 -1.580408 1.768990 H -0.583446 -0.869780 1.947944 H 0.698369 -1.991565 2.681100 H 1.087276 -1.109171 1.185067 Methylamine-30water-NPT-pos-1_01385 FINAL SINGLE POINT ENERGY -95.740390820402 Magnitude (Debye) : 1.35919 N -0.346185 -2.715673 1.057436 H -0.864361 -2.337310 0.255234 H 0.264918 -3.381067 0.607090 C 0.268299 -1.582990 1.767610 H -0.592993 -0.860108 1.965888 H 0.707837 -1.999410 2.676132 H 1.088103 -1.102976 1.195256 Methylamine-30water-NPT-pos-1_01386 FINAL SINGLE POINT ENERGY -95.739851168381 Magnitude (Debye) : 1.33784 N -0.345716 -2.718452 1.061895 H -0.861139 -2.362213 0.249317 H 0.247086 -3.407962 0.608867 C 0.261645 -1.585474 1.765979 H -0.588615 -0.858013 1.982185 H 0.715558 -2.004205 2.672624 H 1.081895 -1.097080 1.207415 Methylamine-30water-NPT-pos-1_01387 FINAL SINGLE POINT ENERGY -95.740229193507 Magnitude (Debye) : 1.31871 N -0.346109 -2.721219 1.065718 H -0.857357 -2.384347 0.247643 H 0.235282 -3.432957 0.617296 C 0.254831 -1.587910 1.764333 H -0.571337 -0.863974 1.996110 H 0.720612 -2.005613 2.669778 H 1.069365 -1.091318 1.220150 Methylamine-30water-NPT-pos-1_01388 FINAL SINGLE POINT ENERGY -95.740829787377 Magnitude (Debye) : 1.29878 N -0.347289 -2.724253 1.068838 H -0.853973 -2.402302 0.249171 H 0.228834 -3.453942 0.633974 C 0.248156 -1.590526 1.762897 H -0.545117 -0.876193 2.007704 H 0.722483 -2.003703 2.667067 H 1.052504 -1.085150 1.231406 Methylamine-30water-NPT-pos-1_01389 FINAL SINGLE POINT ENERGY -95.740928025863 Magnitude (Debye) : 1.27560 N -0.349173 -2.727757 1.071293 H -0.852034 -2.415018 0.252187 H 0.227216 -3.469492 0.659534 C 0.242011 -1.593703 1.761812 H -0.516615 -0.890551 2.017896 H 0.721225 -1.999004 2.664399 H 1.034067 -1.077856 1.238867 Methylamine-30water-NPT-pos-1_01390 FINAL SINGLE POINT ENERGY -95.740821836428 Magnitude (Debye) : 1.24808 N -0.351710 -2.731793 1.073202 H -0.852246 -2.422078 0.254980 H 0.230260 -3.479282 0.693427 C 0.236848 -1.597889 1.761076 H -0.494062 -0.901304 2.028340 H 0.717512 -1.992459 2.662136 H 1.016743 -1.068906 1.240531 Methylamine-30water-NPT-pos-1_01391 FINAL SINGLE POINT ENERGY -95.741670804607 Magnitude (Debye) : 1.21745 N -0.354902 -2.736277 1.074721 H -0.854578 -2.423898 0.256517 H 0.238125 -3.484151 0.734033 C 0.233037 -1.603385 1.760583 H -0.484386 -0.903464 2.040567 H 0.712526 -1.985270 2.660988 H 1.002202 -1.058395 1.235332 Methylamine-30water-NPT-pos-1_01392 FINAL SINGLE POINT ENERGY -95.743466091565 Magnitude (Debye) : 1.18765 N -0.358803 -2.741012 1.076001 H -0.858101 -2.421705 0.256735 H 0.251053 -3.485735 0.779032 C 0.230630 -1.610069 1.760227 H -0.489646 -0.896121 2.054598 H 0.707673 -1.978654 2.661761 H 0.990529 -1.047310 1.223522 Methylamine-30water-NPT-pos-1_01393 FINAL SINGLE POINT ENERGY -95.744587988919 Magnitude (Debye) : 1.16441 N -0.363460 -2.745766 1.077166 H -0.861176 -2.417255 0.256283 H 0.268878 -3.485663 0.825930 C 0.229317 -1.617340 1.759982 H -0.506254 -0.883338 2.068444 H 0.704204 -1.973544 2.664959 H 0.980396 -1.037396 1.206578 Methylamine-30water-NPT-pos-1_01394 FINAL SINGLE POINT ENERGY -95.744015335423 Magnitude (Debye) : 1.15287 N -0.368843 -2.750371 1.078321 H -0.861952 -2.412407 0.255895 H 0.290411 -3.484694 0.872460 C 0.228620 -1.624396 1.759899 H -0.527804 -0.871497 2.079185 H 0.702892 -1.970395 2.670400 H 0.969870 -1.030705 1.186695 Methylamine-30water-NPT-pos-1_01395 FINAL SINGLE POINT ENERGY -95.742287547618 Magnitude (Debye) : 1.15552 N -0.374798 -2.754793 1.079585 H -0.858904 -2.408742 0.255781 H 0.313196 -3.482388 0.916664 C 0.228093 -1.630543 1.760063 H -0.548214 -0.866219 2.084364 H 0.703905 -1.969158 2.677068 H 0.957295 -1.029036 1.166157 Methylamine-30water-NPT-pos-1_01396 FINAL SINGLE POINT ENERGY -95.740577445783 Magnitude (Debye) : 1.17225 N -0.381070 -2.759120 1.081116 H -0.851182 -2.407314 0.255337 H 0.334017 -3.477633 0.956775 C 0.227400 -1.635344 1.760578 H -0.563216 -0.870932 2.082683 H 0.706906 -1.969412 2.683317 H 0.941875 -1.033511 1.146814 Methylamine-30water-NPT-pos-1_01397 FINAL SINGLE POINT ENERGY -95.739708134885 Magnitude (Debye) : 1.20206 N -0.387375 -2.763495 1.083119 H -0.838670 -2.408605 0.253256 H 0.349897 -3.469588 0.991150 C 0.226315 -1.638648 1.761534 H -0.570750 -0.886586 2.074125 H 0.711304 -1.970580 2.687344 H 0.923895 -1.044330 1.129763 Methylamine-30water-NPT-pos-1_01398 FINAL SINGLE POINT ENERGY -95.739670343979 Magnitude (Debye) : 1.24425 N -0.393488 -2.768038 1.085800 H -0.821772 -2.412652 0.247998 H 0.359039 -3.458446 1.018335 C 0.224718 -1.640580 1.762973 H -0.571073 -0.911676 2.059867 H 0.716525 -1.972120 2.687702 H 0.904682 -1.060715 1.115193 Methylamine-30water-NPT-pos-1_01399 FINAL SINGLE POINT ENERGY -95.739659186900 Magnitude (Debye) : 1.29737 N -0.399300 -2.772786 1.089308 H -0.801069 -2.419297 0.238480 H 0.361364 -3.445736 1.037235 C 0.222621 -1.641504 1.764849 H -0.566883 -0.942274 2.042156 H 0.722217 -1.973663 2.683688 H 0.886361 -1.081033 1.102415 Methylamine-30water-NPT-pos-1_01400 FINAL SINGLE POINT ENERGY -95.738958557837 Magnitude (Debye) : 1.35761 N -0.404854 -2.777677 1.093688 H -0.777013 -2.428450 0.224717 H 0.358545 -3.434188 1.047287 C 0.220188 -1.641968 1.767010 H -0.563181 -0.972348 2.024068 H 0.728345 -1.975075 2.675539 H 0.871387 -1.103159 1.090136 Methylamine-30water-NPT-pos-1_01401 FINAL SINGLE POINT ENERGY -95.738101299912 Magnitude (Debye) : 1.41920 N -0.410305 -2.782588 1.098857 H -0.749880 -2.440159 0.208062 H 0.353412 -3.427108 1.048570 C 0.217703 -1.642570 1.769202 H -0.566061 -0.995040 2.008874 H 0.735161 -1.976452 2.664422 H 0.861844 -1.125014 1.077044 Methylamine-30water-NPT-pos-1_01402 FINAL SINGLE POINT ENERGY -95.738339356546 Magnitude (Debye) : 1.47691 N -0.415818 -2.787401 1.104632 H -0.719984 -2.454468 0.190868 H 0.348689 -3.427248 1.041852 C 0.215391 -1.643713 1.771125 H -0.579665 -1.005378 1.998899 H 0.743069 -1.978016 2.652187 H 0.858698 -1.145110 1.062535 Methylamine-30water-NPT-pos-1_01403 FINAL SINGLE POINT ENERGY -95.739508350258 Magnitude (Debye) : 1.52819 N -0.421445 -2.792086 1.110769 H -0.687992 -2.471182 0.175730 H 0.345496 -3.435588 1.028621 C 0.213198 -1.645399 1.772500 H -0.602932 -1.002890 1.994586 H 0.752380 -1.979943 2.640902 H 0.861405 -1.162812 1.047200 Methylamine-30water-NPT-pos-1_01404 FINAL SINGLE POINT ENERGY -95.740035920282 Magnitude (Debye) : 1.57285 N -0.427059 -2.796750 1.117013 H -0.655137 -2.489703 0.164726 H 0.342704 -3.450877 1.011104 C 0.210798 -1.647295 1.773123 H -0.629729 -0.991402 1.994724 H 0.763032 -1.982193 2.632235 H 0.868140 -1.178205 1.032701 Methylamine-30water-NPT-pos-1_01405 FINAL SINGLE POINT ENERGY -95.739220320327 Magnitude (Debye) : 1.61119 N -0.432410 -2.801611 1.123131 H -0.623221 -2.508994 0.158908 H 0.337736 -3.470324 0.992157 C 0.207845 -1.648996 1.772892 H -0.652294 -0.976377 1.997490 H 0.774366 -1.984391 2.626919 H 0.876481 -1.191725 1.021136 Methylamine-30water-NPT-pos-1_01406 FINAL SINGLE POINT ENERGY -95.737841517076 Magnitude (Debye) : 1.64298 N -0.437237 -2.806909 1.128939 H -0.594419 -2.527680 0.158128 H 0.328089 -3.490865 0.974957 C 0.204166 -1.650239 1.771816 H -0.664410 -0.962575 2.001254 H 0.785108 -1.985862 2.624584 H 0.884145 -1.203794 1.014296 Methylamine-30water-NPT-pos-1_01407 FINAL SINGLE POINT ENERGY -95.737078131493 Magnitude (Debye) : 1.66747 N -0.441358 -2.812827 1.134322 H -0.570964 -2.544235 0.161193 H 0.312495 -3.510196 0.962548 C 0.199813 -1.650971 1.770007 H -0.662728 -0.953053 2.004880 H 0.793620 -1.985814 2.624054 H 0.889497 -1.214581 1.013130 Methylamine-30water-NPT-pos-1_01408 FINAL SINGLE POINT ENERGY -95.737477069833 Magnitude (Debye) : 1.68350 N -0.444724 -2.819425 1.139238 H -0.554831 -2.557240 0.166299 H 0.291363 -3.527312 0.957406 C 0.195010 -1.651323 1.767637 H -0.646969 -0.948911 2.007798 H 0.798328 -1.983600 2.623930 H 0.891819 -1.223923 1.017504 Methylamine-30water-NPT-pos-1_01409 FINAL SINGLE POINT ENERGY -95.738601566936 Magnitude (Debye) : 1.68936 N -0.447430 -2.826621 1.143699 H -0.547466 -2.565695 0.171708 H 0.266676 -3.542641 0.961097 C 0.190106 -1.651589 1.764891 H -0.619826 -0.949207 2.010065 H 0.798152 -1.978956 2.623156 H 0.891373 -1.231355 1.026197 Methylamine-30water-NPT-pos-1_01410 FINAL SINGLE POINT ENERGY -95.739509640614 Magnitude (Debye) : 1.68267 N -0.449701 -2.834193 1.147744 H -0.549582 -2.569325 0.176422 H 0.241518 -3.557842 0.974089 C 0.185536 -1.652200 1.761914 H -0.586713 -0.950919 2.012424 H 0.792804 -1.972139 2.621386 H 0.889306 -1.236246 1.037107 Methylamine-30water-NPT-pos-1_01411 FINAL SINGLE POINT ENERGY -95.739881407429 Magnitude (Debye) : 1.66092 N -0.451845 -2.841810 1.151398 H -0.561066 -2.568752 0.180558 H 0.219247 -3.575134 0.995809 C 0.181756 -1.653662 1.758773 H -0.554881 -0.949400 2.016170 H 0.782887 -1.963923 2.619118 H 0.887315 -1.237998 1.047688 Methylamine-30water-NPT-pos-1_01412 FINAL SINGLE POINT ENERGY -95.740489449218 Magnitude (Debye) : 1.62267 N -0.454162 -2.849118 1.154667 H -0.581012 -2.565454 0.185199 H 0.202309 -3.596119 1.024951 C 0.179118 -1.656406 1.755464 H -0.531170 -0.940107 2.022547 H 0.769792 -1.955482 2.617597 H 0.887081 -1.236303 1.055590 Methylamine-30water-NPT-pos-1_01413 FINAL SINGLE POINT ENERGY -95.741764007329 Magnitude (Debye) : 1.56898 N -0.456841 -2.855870 1.157550 H -0.607909 -2.561481 0.191785 H 0.191156 -3.620485 1.059857 C 0.177689 -1.660545 1.751974 H -0.518903 -0.921517 2.031659 H 0.755355 -1.948140 2.618466 H 0.889583 -1.231412 1.059363 Methylamine-30water-NPT-pos-1_01414 FINAL SINGLE POINT ENERGY -95.742658014345 Magnitude (Debye) : 1.50358 N -0.459920 -2.861985 1.160088 H -0.639922 -2.559010 0.201359 H 0.184049 -3.645592 1.098676 C 0.177221 -1.665749 1.748346 H -0.516573 -0.896749 2.041833 H 0.741330 -1.943042 2.623127 H 0.894656 -1.224277 1.058877 Methylamine-30water-NPT-pos-1_01415 FINAL SINGLE POINT ENERGY -95.742151180183 Magnitude (Debye) : 1.43145 N -0.463323 -2.867519 1.162395 H -0.675191 -2.559909 0.214017 H 0.178004 -3.667452 1.139315 C 0.177347 -1.671410 1.744696 H -0.519746 -0.871953 2.050260 H 0.728863 -1.940866 2.632018 H 0.901081 -1.216468 1.055223 Methylamine-30water-NPT-pos-1_01416 FINAL SINGLE POINT ENERGY -95.740655269642 Magnitude (Debye) : 1.35704 N -0.466934 -2.872571 1.164679 H -0.712089 -2.565468 0.228788 H 0.170165 -3.682395 1.179466 C 0.177786 -1.676924 1.741188 H -0.523851 -0.853314 2.054218 H 0.718225 -1.941708 2.644160 H 0.907147 -1.209856 1.050169 Methylamine-30water-NPT-pos-1_01417 FINAL SINGLE POINT ENERGY -95.739337060082 Magnitude (Debye) : 1.28356 N -0.470663 -2.877183 1.167198 H -0.749356 -2.576322 0.243958 H 0.158810 -3.688434 1.216855 C 0.178401 -1.681864 1.737998 H -0.525727 -0.845161 2.051868 H 0.708976 -1.945181 2.657340 H 0.911323 -1.206196 1.045492 Methylamine-30water-NPT-pos-1_01418 FINAL SINGLE POINT ENERGY -95.738978379832 Magnitude (Debye) : 1.21374 N -0.474492 -2.881282 1.170203 H -0.786096 -2.592575 0.257693 H 0.143835 -3.686001 1.249571 C 0.179161 -1.686028 1.735273 H -0.524012 -0.849360 2.042505 H 0.700386 -1.950657 2.668822 H 0.912741 -1.206786 1.042471 Methylamine-30water-NPT-pos-1_01419 FINAL SINGLE POINT ENERGY -95.739436289919 Magnitude (Debye) : 1.15123 N -0.478509 -2.884663 1.173868 H -0.821590 -2.614002 0.268714 H 0.126845 -3.678095 1.276366 C 0.180083 -1.689441 1.733094 H -0.519124 -0.865266 2.026555 H 0.691871 -1.957502 2.676210 H 0.911432 -1.212277 1.041610 Methylamine-30water-NPT-pos-1_01420 FINAL SINGLE POINT ENERGY -95.739998566532 Magnitude (Debye) : 1.10041 N -0.482910 -2.887027 1.178249 H -0.855044 -2.640180 0.276716 H 0.110775 -3.669701 1.296790 C 0.181212 -1.692334 1.731444 H -0.513207 -0.889773 2.005485 H 0.683250 -1.965226 2.678097 H 0.908352 -1.222617 1.042559 Methylamine-30water-NPT-pos-1_01421 FINAL SINGLE POINT ENERGY -95.740235811265 Magnitude (Debye) : 1.06436 N -0.487930 -2.888112 1.183290 H -0.885443 -2.670480 0.282339 H 0.098731 -3.666098 1.311011 C 0.182618 -1.695114 1.730195 H -0.509955 -0.917579 1.981599 H 0.674823 -1.973544 2.674399 H 0.905218 -1.237109 1.044203 Methylamine-30water-NPT-pos-1_01422 FINAL SINGLE POINT ENERGY -95.740482245600 Magnitude (Debye) : 1.04355 N -0.493713 -2.887876 1.188884 H -0.911630 -2.703971 0.286736 H 0.092206 -3.670278 1.319328 C 0.184374 -1.698278 1.729135 H -0.513788 -0.942246 1.957535 H 0.667304 -1.982371 2.666404 H 0.904131 -1.254587 1.044946 Methylamine-30water-NPT-pos-1_01423 FINAL SINGLE POINT ENERGY -95.741164740323 Magnitude (Debye) : 1.03680 N -0.500211 -2.886623 1.194947 H -0.932545 -2.739339 0.291032 H 0.089956 -3.681229 1.321753 C 0.186459 -1.702208 1.728022 H -0.527839 -0.958530 1.935402 H 0.661648 -1.991752 2.656495 H 0.906971 -1.273729 1.043228 Methylamine-30water-NPT-pos-1_01424 FINAL SINGLE POINT ENERGY -95.741962023236 Magnitude (Debye) : 1.04288 N -0.507208 -2.884918 1.201435 H -0.947479 -2.774893 0.295936 H 0.088750 -3.694785 1.318147 C 0.188639 -1.706959 1.726635 H -0.551535 -0.964939 1.916051 H 0.658756 -2.001722 2.647532 H 0.914707 -1.293419 1.038133 Methylamine-30water-NPT-pos-1_01425 FINAL SINGLE POINT ENERGY -95.742101279565 Magnitude (Debye) : 1.06065 N -0.514443 -2.883383 1.208322 H -0.956272 -2.808673 0.301565 H 0.085246 -3.706122 1.308707 C 0.190494 -1.712234 1.724798 H -0.580098 -0.964044 1.899172 H 0.659115 -2.012108 2.641927 H 0.926955 -1.313023 1.029840 Methylamine-30water-NPT-pos-1_01426 FINAL SINGLE POINT ENERGY -95.741389832083 Magnitude (Debye) : 1.08851 N -0.521705 -2.882519 1.215578 H -0.959375 -2.838589 0.307429 H 0.077476 -3.711879 1.294280 C 0.191618 -1.717587 1.722387 H -0.606711 -0.960275 1.884042 H 0.662486 -2.022341 2.640728 H 0.942064 -1.332427 1.019602 Methylamine-30water-NPT-pos-1_01427 FINAL SINGLE POINT ENERGY -95.740311846281 Magnitude (Debye) : 1.12405 N -0.528890 -2.882616 1.223152 H -0.957765 -2.862602 0.312612 H 0.065455 -3.711167 1.276351 C 0.191790 -1.722638 1.719346 H -0.625160 -0.957559 1.870113 H 0.667829 -2.031426 2.643236 H 0.957654 -1.351841 1.009286 Methylamine-30water-NPT-pos-1_01428 FINAL SINGLE POINT ENERGY -95.739460641820 Magnitude (Debye) : 1.16473 N -0.536019 -2.883742 1.230965 H -0.952726 -2.878899 0.316088 H 0.051135 -3.705721 1.256792 C 0.191020 -1.727173 1.715703 H -0.631321 -0.958193 1.857192 H 0.673557 -2.038126 2.647416 H 0.971326 -1.371537 1.000729 Methylamine-30water-NPT-pos-1_01429 FINAL SINGLE POINT ENERGY -95.739281125648 Magnitude (Debye) : 1.20907 N -0.543229 -2.885780 1.238912 H -0.945561 -2.886033 0.317112 H 0.037834 -3.699266 1.237498 C 0.189496 -1.731156 1.711551 H -0.623633 -0.962598 1.845382 H 0.677994 -2.041291 2.650816 H 0.981228 -1.391653 0.995216 Methylamine-30water-NPT-pos-1_01430 FINAL SINGLE POINT ENERGY -95.739986229788 Magnitude (Debye) : 1.25685 N -0.550706 -2.888538 1.246853 H -0.937324 -2.883068 0.315583 H 0.029033 -3.695957 1.220007 C 0.187529 -1.734714 1.707013 H -0.603170 -0.969335 1.835000 H 0.679831 -2.040152 2.651454 H 0.986415 -1.412109 0.993162 Methylamine-30water-NPT-pos-1_01431 FINAL SINGLE POINT ENERGY -95.741285339650 Magnitude (Debye) : 1.30809 N -0.558586 -2.891894 1.254619 H -0.928675 -2.869733 0.312230 H 0.026749 -3.698177 1.205309 C 0.185507 -1.738123 1.702218 H -0.573543 -0.975175 1.826505 H 0.678419 -2.034509 2.648419 H 0.987011 -1.432620 0.994006 Methylamine-30water-NPT-pos-1_01432 FINAL SINGLE POINT ENERGY -95.742477917576 Magnitude (Debye) : 1.36166 N -0.566862 -2.895887 1.262017 H -0.919892 -2.846561 0.308508 H 0.030464 -3.705099 1.193947 C 0.183839 -1.741778 1.697278 H -0.540345 -0.975469 1.820408 H 0.673913 -2.024781 2.642106 H 0.984184 -1.452760 0.996272 Methylamine-30water-NPT-pos-1_01433 FINAL SINGLE POINT ENERGY -95.743337662490 Magnitude (Debye) : 1.41494 N -0.575402 -2.900652 1.268847 H -0.911024 -2.814939 0.306223 H 0.037508 -3.713324 1.186179 C 0.182843 -1.746082 1.692290 H -0.509536 -0.965506 1.817048 H 0.667250 -2.011940 2.634176 H 0.979901 -1.472057 0.997834 Methylamine-30water-NPT-pos-1_01434 FINAL SINGLE POINT ENERGY -95.744110466041 Magnitude (Debye) : 1.46469 N -0.584022 -2.906281 1.274931 H -0.902108 -2.777015 0.307029 H 0.044506 -3.718892 1.182013 C 0.182584 -1.751237 1.687345 H -0.484873 -0.943044 1.816201 H 0.659938 -1.997317 2.627182 H 0.976398 -1.490125 0.996411 Methylamine-30water-NPT-pos-1_01435 FINAL SINGLE POINT ENERGY -95.744540389430 Magnitude (Debye) : 1.50817 N -0.592565 -2.912705 1.280146 H -0.893352 -2.735504 0.312007 H 0.048736 -3.719046 1.181151 C 0.182829 -1.757073 1.682551 H -0.466270 -0.910360 1.816808 H 0.653656 -1.982290 2.623787 H 0.975421 -1.506815 0.990269 Methylamine-30water-NPT-pos-1_01436 FINAL SINGLE POINT ENERGY -95.743952565335 Magnitude (Debye) : 1.54350 N -0.600936 -2.919659 1.284447 H -0.885232 -2.693402 0.321406 H 0.048901 -3.713113 1.182947 C 0.183226 -1.763108 1.678038 H -0.450824 -0.873527 1.817171 H 0.649714 -1.967954 2.625698 H 0.977518 -1.522345 0.978886 Methylamine-30water-NPT-pos-1_01437 FINAL SINGLE POINT ENERGY -95.742077390778 Magnitude (Debye) : 1.57006 N -0.609122 -2.926710 1.287867 H -0.878476 -2.653673 0.334575 H 0.045373 -3.702642 1.186420 C 0.183559 -1.768777 1.673966 H -0.435177 -0.839645 1.815510 H 0.648623 -1.954946 2.632785 H 0.981829 -1.537314 0.963216 Methylamine-30water-NPT-pos-1_01438 FINAL SINGLE POINT ENERGY -95.739322369688 Magnitude (Debye) : 1.58889 N -0.617185 -2.933321 1.290517 H -0.873996 -2.618950 0.350045 H 0.040003 -3.690979 1.190325 C 0.183838 -1.773620 1.670511 H -0.417092 -0.814517 1.810426 H 0.650048 -1.943507 2.642987 H 0.986501 -1.552543 0.945351 Methylamine-30water-NPT-pos-1_01439 FINAL SINGLE POINT ENERGY -95.736653176781 Magnitude (Debye) : 1.60283 N -0.625222 -2.938955 1.292567 H -0.872760 -2.591314 0.365770 H 0.035384 -3.682176 1.193325 C 0.184250 -1.777365 1.667841 H -0.395862 -0.801640 1.801095 H 0.653137 -1.933708 2.653121 H 0.989483 -1.568844 0.927813 Methylamine-30water-NPT-pos-1_01440 FINAL SINGLE POINT ENERGY -95.735084186662 Magnitude (Debye) : 1.61552 N -0.633288 -2.943224 1.294213 H -0.875655 -2.572162 0.379494 H 0.033478 -3.679313 1.194266 C 0.185048 -1.779948 1.666067 H -0.372230 -0.801957 1.787299 H 0.656984 -1.925652 2.660033 H 0.989243 -1.586827 0.912836 Methylamine-30water-NPT-pos-1_01441 FINAL SINGLE POINT ENERGY -95.734829058309 Magnitude (Debye) : 1.62981 N -0.641310 -2.945995 1.295643 H -0.883310 -2.562202 0.389199 H 0.034255 -3.682964 1.192434 C 0.186481 -1.781535 1.665216 H -0.348238 -0.813751 1.769411 H 0.660972 -1.919563 2.661526 H 0.985201 -1.606813 0.901881 Methylamine-30water-NPT-pos-1_01442 FINAL SINGLE POINT ENERGY -95.735204324489 Magnitude (Debye) : 1.64658 N -0.649083 -2.947388 1.296997 H -0.895942 -2.561587 0.393557 H 0.035470 -3.691040 1.187657 C 0.188753 -1.782522 1.665199 H -0.327084 -0.832604 1.748308 H 0.664929 -1.915763 2.656865 H 0.977872 -1.628811 0.895393 Methylamine-30water-NPT-pos-1_01443 FINAL SINGLE POINT ENERGY -95.735652711061 Magnitude (Debye) : 1.66436 N -0.656353 -2.947656 1.298347 H -0.913259 -2.570086 0.392328 H 0.033842 -3.700122 1.180201 C 0.191995 -1.783502 1.665822 H -0.312711 -0.851902 1.725183 H 0.669168 -1.914618 2.646921 H 0.968787 -1.652533 0.892758 Methylamine-30water-NPT-pos-1_01444 FINAL SINGLE POINT ENERGY -95.736523706782 Magnitude (Debye) : 1.67981 N -0.662926 -2.947051 1.299688 H -0.934472 -2.587191 0.386504 H 0.026588 -3.707130 1.170603 C 0.196205 -1.785099 1.666808 H -0.308711 -0.864762 1.701199 H 0.674393 -1.916448 2.634010 H 0.960205 -1.677420 0.892463 Methylamine-30water-NPT-pos-1_01445 FINAL SINGLE POINT ENERGY -95.738232303021 Magnitude (Debye) : 1.68907 N -0.668726 -2.945747 1.300959 H -0.958418 -2.612062 0.378111 H 0.012429 -3.710421 1.159517 C 0.201161 -1.787689 1.667830 H -0.316501 -0.867401 1.677236 H 0.681482 -1.921428 2.621361 H 0.954597 -1.702704 0.892510 Methylamine-30water-NPT-pos-1_01446 FINAL SINGLE POINT ENERGY -95.740055578188 Magnitude (Debye) : 1.68930 N -0.673815 -2.943828 1.302073 H -0.983784 -2.643388 0.369672 H -0.008073 -3.710192 1.147624 C 0.206405 -1.791216 1.668544 H -0.334035 -0.861445 1.654005 H 0.691085 -1.929478 2.612167 H 0.953944 -1.727482 0.891078 Methylamine-30water-NPT-pos-1_01447 FINAL SINGLE POINT ENERGY -95.740832352843 Magnitude (Debye) : 1.67967 N -0.678364 -2.941304 1.302960 H -1.009344 -2.679238 0.363564 H -0.032684 -3.708380 1.135564 C 0.211398 -1.795293 1.668614 H -0.356485 -0.852577 1.632345 H 0.703139 -1.940175 2.608381 H 0.959075 -1.750826 0.887255 Methylamine-30water-NPT-pos-1_01448 FINAL SINGLE POINT ENERGY -95.740284101860 Magnitude (Debye) : 1.66113 N -0.682599 -2.938153 1.303596 H -1.034171 -2.717053 0.361450 H -0.058140 -3.708023 1.123930 C 0.215743 -1.799490 1.667758 H -0.378244 -0.847141 1.613295 H 0.716544 -1.952734 2.609870 H 0.969382 -1.771869 0.881446 Methylamine-30water-NPT-pos-1_01449 FINAL SINGLE POINT ENERGY -95.739076462557 Magnitude (Debye) : 1.63568 N -0.686714 -2.934411 1.304015 H -1.057771 -2.753861 0.363933 H -0.081271 -3.712035 1.113365 C 0.219290 -1.803521 1.665786 H -0.394584 -0.849703 1.597886 H 0.729290 -1.966113 2.614538 H 0.983090 -1.789866 0.875161 Methylamine-30water-NPT-pos-1_01450 FINAL SINGLE POINT ENERGY -95.738096327306 Magnitude (Debye) : 1.60574 N -0.690790 -2.930251 1.304295 H -1.080082 -2.786625 0.370475 H -0.100242 -3.721675 1.104766 C 0.222110 -1.807307 1.662608 H -0.402448 -0.862194 1.586923 H 0.739021 -1.979208 2.619319 H 0.997907 -1.804240 0.870346 Methylamine-30water-NPT-pos-1_01451 FINAL SINGLE POINT ENERGY -95.737763279600 Magnitude (Debye) : 1.57383 N -0.694756 -2.926018 1.304523 H -1.101341 -2.812641 0.379636 H -0.115124 -3.735732 1.099346 C 0.224410 -1.810954 1.658210 H -0.400739 -0.883810 1.580832 H 0.743694 -1.991087 2.621366 H 1.011712 -1.814625 0.868649 Methylamine-30water-NPT-pos-1_01452 FINAL SINGLE POINT ENERGY -95.737922223490 Magnitude (Debye) : 1.54224 N -0.698454 -2.922152 1.304777 H -1.121838 -2.829874 0.389595 H -0.127375 -3.751104 1.098387 C 0.226467 -1.814734 1.652634 H -0.390453 -0.911052 1.579583 H 0.742088 -2.001168 2.618907 H 1.023043 -1.820901 0.870923 Methylamine-30water-NPT-pos-1_01453 FINAL SINGLE POINT ENERGY -95.738273786100 Magnitude (Debye) : 1.51245 N -0.701726 -2.919067 1.305107 H -1.141653 -2.837149 0.398812 H -0.138804 -3.764271 1.102802 C 0.228586 -1.819059 1.645958 H -0.374667 -0.937934 1.582683 H 0.734052 -2.009330 2.611671 H 1.031370 -1.823211 0.876987 Methylamine-30water-NPT-pos-1_01454 FINAL SINGLE POINT ENERGY -95.738971684489 Magnitude (Debye) : 1.48456 N -0.704493 -2.917048 1.305525 H -1.160447 -2.834200 0.406553 H -0.150736 -3.772648 1.112796 C 0.231033 -1.824411 1.638283 H -0.357927 -0.956970 1.589318 H 0.720530 -2.015928 2.600984 H 1.037167 -1.821943 0.885625 Methylamine-30water-NPT-pos-1_01455 FINAL SINGLE POINT ENERGY -95.740617574130 Magnitude (Debye) : 1.45729 N -0.706796 -2.916194 1.306001 H -1.177431 -2.821618 0.413039 H -0.163605 -3.775390 1.127767 C 0.233916 -1.831149 1.629713 H -0.344454 -0.961785 1.598625 H 0.703373 -2.021702 2.589525 H 1.041789 -1.817670 0.894780 Methylamine-30water-NPT-pos-1_01456 FINAL SINGLE POINT ENERGY -95.743034464374 Magnitude (Debye) : 1.42905 N -0.708787 -2.916395 1.306481 H -1.191544 -2.800762 0.419167 H -0.176860 -3.773653 1.146389 C 0.237042 -1.839244 1.620357 H -0.335697 -0.950667 1.609914 H 0.684904 -2.027557 2.580627 H 1.047073 -1.811055 0.901993 Methylamine-30water-NPT-pos-1_01457 FINAL SINGLE POINT ENERGY -95.744893654032 Magnitude (Debye) : 1.39915 N -0.710697 -2.917342 1.306901 H -1.201746 -2.773624 0.425975 H -0.189151 -3.770336 1.166843 C 0.239961 -1.848198 1.610371 H -0.329563 -0.927873 1.622522 H 0.667286 -2.034230 2.577076 H 1.054650 -1.802777 0.905101 Methylamine-30water-NPT-pos-1_01458 FINAL SINGLE POINT ENERGY -95.745270738555 Magnitude (Debye) : 1.36816 N -0.712765 -2.918610 1.307210 H -1.207354 -2.742629 0.434103 H -0.198854 -3.769147 1.187153 C 0.242235 -1.857266 1.600020 H -0.322231 -0.901129 1.635556 H 0.651952 -2.042021 2.579782 H 1.065141 -1.793555 0.903008 Methylamine-30water-NPT-pos-1_01459 FINAL SINGLE POINT ENERGY -95.744344581110 Magnitude (Debye) : 1.33770 N -0.715160 -2.919810 1.307383 H -1.208269 -2.710377 0.443401 H -0.204962 -3.772965 1.205561 C 0.243680 -1.865751 1.589688 H -0.310425 -0.878078 1.647880 H 0.639434 -2.050717 2.587185 H 1.077695 -1.784248 0.896100 Methylamine-30water-NPT-pos-1_01460 FINAL SINGLE POINT ENERGY -95.742733530930 Magnitude (Debye) : 1.31008 N -0.717916 -2.920728 1.307428 H -1.205032 -2.679355 0.452812 H -0.207885 -3.782229 1.220767 C 0.244411 -1.873148 1.579821 H -0.292485 -0.864224 1.658305 H 0.629677 -2.059770 2.595884 H 1.090227 -1.775910 0.885994 Methylamine-30water-NPT-pos-1_01461 FINAL SINGLE POINT ENERGY -95.741010394740 Magnitude (Debye) : 1.28811 N -0.720936 -2.921369 1.307376 H -1.198675 -2.651735 0.460593 H -0.209487 -3.794663 1.231906 C 0.244747 -1.879176 1.570839 H -0.268484 -0.862308 1.665805 H 0.622528 -2.068587 2.602022 H 1.100200 -1.769732 0.874814 Methylamine-30water-NPT-pos-1_01462 FINAL SINGLE POINT ENERGY -95.739692930573 Magnitude (Debye) : 1.27530 N -0.724065 -2.921865 1.307266 H -1.190429 -2.629283 0.464838 H -0.212236 -3.806571 1.238423 C 0.245084 -1.883781 1.563067 H -0.240027 -0.872194 1.669671 H 0.618072 -2.076760 2.602570 H 1.105498 -1.766890 0.864424 Methylamine-30water-NPT-pos-1_01463 FINAL SINGLE POINT ENERGY -95.738974035514 Magnitude (Debye) : 1.27551 N -0.727189 -2.922346 1.307111 H -1.181382 -2.613392 0.464149 H -0.218157 -3.814617 1.239999 C 0.245814 -1.887149 1.556699 H -0.210045 -0.890817 1.669654 H 0.616744 -2.084182 2.596040 H 1.105011 -1.768386 0.855922 Methylamine-30water-NPT-pos-1_01464 FINAL SINGLE POINT ENERGY -95.738685729740 Magnitude (Debye) : 1.29157 N -0.730293 -2.922857 1.306876 H -1.172233 -2.605149 0.458114 H -0.228166 -3.817070 1.236570 C 0.247275 -1.889713 1.551795 H -0.182512 -0.912281 1.666059 H 0.619272 -2.091059 2.582689 H 1.098883 -1.774924 0.849402 Methylamine-30water-NPT-pos-1_01465 FINAL SINGLE POINT ENERGY -95.738811690885 Magnitude (Debye) : 1.32348 N -0.733473 -2.923319 1.306475 H -1.163271 -2.605295 0.447397 H -0.241839 -3.814302 1.228342 C 0.249704 -1.892082 1.548289 H -0.161776 -0.928872 1.659683 H 0.626554 -2.097836 2.564348 H 1.088464 -1.786824 0.843920 Methylamine-30water-NPT-pos-1_01466 FINAL SINGLE POINT ENERGY -95.739838077293 Magnitude (Debye) : 1.36782 N -0.736910 -2.923532 1.305791 H -1.154534 -2.614060 0.433419 H -0.257551 -3.808669 1.215783 C 0.253154 -1.894817 1.546027 H -0.151206 -0.933876 1.651471 H 0.639470 -2.105051 2.543985 H 1.075973 -1.803962 0.837683 Methylamine-30water-NPT-pos-1_01467 FINAL SINGLE POINT ENERGY -95.741805612632 Magnitude (Debye) : 1.41870 N -0.740814 -2.923244 1.304717 H -1.146035 -2.630952 0.417821 H -0.272971 -3.803726 1.199614 C 0.257425 -1.898118 1.544824 H -0.151559 -0.925431 1.642041 H 0.658627 -2.113141 2.524982 H 1.063881 -1.825769 0.828509 Methylamine-30water-NPT-pos-1_01468 FINAL SINGLE POINT ENERGY -95.743743150572 Magnitude (Debye) : 1.46974 N -0.745344 -2.922268 1.303189 H -1.137922 -2.654682 0.401960 H -0.285934 -3.802699 1.180869 C 0.262118 -1.901729 1.544494 H -0.160490 -0.907857 1.631565 H 0.684034 -2.122226 2.510103 H 1.054063 -1.851324 0.814591 Methylamine-30water-NPT-pos-1_01469 FINAL SINGLE POINT ENERGY -95.744618520338 Magnitude (Debye) : 1.51561 N -0.750543 -2.920608 1.301191 H -1.130514 -2.683271 0.386646 H -0.295362 -3.806762 1.161026 C 0.266829 -1.905165 1.544850 H -0.173768 -0.888893 1.620100 H 0.714785 -2.131967 2.500456 H 1.047052 -1.879498 0.795329 Methylamine-30water-NPT-pos-1_01470 FINAL SINGLE POINT ENERGY -95.744051267878 Magnitude (Debye) : 1.55288 N -0.756311 -2.918480 1.298733 H -1.124242 -2.714297 0.372178 H -0.301592 -3.814368 1.142064 C 0.271327 -1.908018 1.545677 H -0.186981 -0.875896 1.607907 H 0.748955 -2.141578 2.495081 H 1.041839 -1.909039 0.771784 Methylamine-30water-NPT-pos-1_01471 FINAL SINGLE POINT ENERGY -95.742391823486 Magnitude (Debye) : 1.58061 N -0.762453 -2.916235 1.295836 H -1.119515 -2.745216 0.358622 H -0.305863 -3.822242 1.126266 C 0.275583 -1.910107 1.546725 H -0.196608 -0.873733 1.595502 H 0.783860 -2.150034 2.491502 H 1.036408 -1.938603 0.746387 Methylamine-30water-NPT-pos-1_01472 FINAL SINGLE POINT ENERGY -95.740460260185 Magnitude (Debye) : 1.60044 N -0.768753 -2.914228 1.292526 H -1.116607 -2.773645 0.346126 H -0.309493 -3.827093 1.115808 C 0.279701 -1.911498 1.547708 H -0.200456 -0.884185 1.583561 H 0.816604 -2.156375 2.486842 H 1.028651 -1.966795 0.722116 Methylamine-30water-NPT-pos-1_01473 FINAL SINGLE POINT ENERGY -95.738949561589 Magnitude (Debye) : 1.61577 N -0.775033 -2.912739 1.288847 H -1.115607 -2.797556 0.335072 H -0.313295 -3.826916 1.112358 C 0.283832 -1.912484 1.548331 H -0.197832 -0.905914 1.572807 H 0.844665 -2.159975 2.478855 H 1.017140 -1.992277 0.701605 Methylamine-30water-NPT-pos-1_01474 FINAL SINGLE POINT ENERGY -95.737856397105 Magnitude (Debye) : 1.62991 N -0.781182 -2.911919 1.284870 H -1.116445 -2.815407 0.326013 H -0.317360 -3.821570 1.116826 C 0.288117 -1.913548 1.548312 H -0.189658 -0.934505 1.563914 H 0.866319 -2.160697 2.466522 H 1.001525 -2.013908 0.686507 Methylamine-30water-NPT-pos-1_01475 FINAL SINGLE POINT ENERGY -95.736795932372 Magnitude (Debye) : 1.64414 N -0.787160 -2.911780 1.280711 H -1.118933 -2.826202 0.319461 H -0.321090 -3.812766 1.129264 C 0.292664 -1.915316 1.547402 H -0.178450 -0.962800 1.557405 H 0.880901 -2.158950 2.450275 H 0.982617 -2.030874 0.677146 Methylamine-30water-NPT-pos-1_01476 FINAL SINGLE POINT ENERGY -95.735870029823 Magnitude (Debye) : 1.65670 N -0.792979 -2.912194 1.276533 H -1.122806 -2.829573 0.315651 H -0.323433 -3.803601 1.148951 C 0.297491 -1.918422 1.545399 H -0.167691 -0.982382 1.553601 H 0.888902 -2.155668 2.431995 H 0.962287 -2.042780 0.672399 Methylamine-30water-NPT-pos-1_01477 FINAL SINGLE POINT ENERGY -95.735811684004 Magnitude (Debye) : 1.66361 N -0.798665 -2.912953 1.272540 H -1.127761 -2.825829 0.314411 H -0.323385 -3.797514 1.174613 C 0.302414 -1.923243 1.542157 H -0.160191 -0.986947 1.552612 H 0.891881 -2.152187 2.414753 H 0.943203 -2.049660 0.669832 Methylamine-30water-NPT-pos-1_01478 FINAL SINGLE POINT ENERGY -95.736645533442 Magnitude (Debye) : 1.66074 N -0.804202 -2.913855 1.268956 H -1.133473 -2.815932 0.315173 H -0.320708 -3.796778 1.204703 C 0.306965 -1.929638 1.537603 H -0.156232 -0.975957 1.554361 H 0.892021 -2.149966 2.402100 H 0.928348 -2.051882 0.666209 Methylamine-30water-NPT-pos-1_01479 FINAL SINGLE POINT ENERGY -95.737495334688 Magnitude (Debye) : 1.64561 N -0.809479 -2.914788 1.265999 H -1.139618 -2.801385 0.317149 H -0.316512 -3.801306 1.237552 C 0.310511 -1.936977 1.531745 H -0.153437 -0.954894 1.558567 H 0.891300 -2.150184 2.396807 H 0.920252 -2.049962 0.658538 Methylamine-30water-NPT-pos-1_01480 FINAL SINGLE POINT ENERGY -95.737805225543 Magnitude (Debye) : 1.61786 N -0.814294 -2.915740 1.263867 H -1.145882 -2.784044 0.319618 H -0.313150 -3.808755 1.271352 C 0.312545 -1.944478 1.524687 H -0.148508 -0.931851 1.564709 H 0.890569 -2.153402 2.399484 H 0.920136 -2.044374 0.645436 Methylamine-30water-NPT-pos-1_01481 FINAL SINGLE POINT ENERGY -95.737667773093 Magnitude (Debye) : 1.57881 N -0.818414 -2.916740 1.262715 H -1.151958 -2.765929 0.322190 H -0.313392 -3.815869 1.304159 C 0.312904 -1.951513 1.516599 H -0.138909 -0.914060 1.572083 H 0.889219 -2.159502 2.408046 H 0.927421 -2.035516 0.627974 Methylamine-30water-NPT-pos-1_01482 FINAL SINGLE POINT ENERGY -95.737532343510 Magnitude (Debye) : 1.53133 N -0.821657 -2.917792 1.262637 H -1.157556 -2.749058 0.324939 H -0.319451 -3.820044 1.334053 C 0.311766 -1.957724 1.507689 H -0.123543 -0.906245 1.579904 H 0.885708 -2.167941 2.418523 H 0.940006 -2.023851 0.609297 Methylamine-30water-NPT-pos-1_01483 FINAL SINGLE POINT ENERGY -95.737856552139 Magnitude (Debye) : 1.47986 N -0.823940 -2.918819 1.263651 H -1.162446 -2.735284 0.328283 H -0.332343 -3.820311 1.359419 C 0.309518 -1.963002 1.498173 H -0.102783 -0.910233 1.587431 H 0.878494 -2.178104 2.426574 H 0.955083 -2.010080 0.593290 Methylamine-30water-NPT-pos-1_01484 FINAL SINGLE POINT ENERGY -95.738741677533 Magnitude (Debye) : 1.43020 N -0.825300 -2.919642 1.265694 H -1.166555 -2.726130 0.332681 H -0.351654 -3.817669 1.379196 C 0.306617 -1.967447 1.488261 H -0.078310 -0.924923 1.594079 H 0.866736 -2.189552 2.428759 H 0.969984 -1.995193 0.583218 Methylamine-30water-NPT-pos-1_01485 FINAL SINGLE POINT ENERGY -95.739769244679 Magnitude (Debye) : 1.38827 N -0.825874 -2.919981 1.268644 H -1.170071 -2.722643 0.338288 H -0.375679 -3.814894 1.393042 C 0.303500 -1.971345 1.478139 H -0.052911 -0.946331 1.599550 H 0.850624 -2.202145 2.423257 H 0.982733 -1.980405 0.580907 Methylamine-30water-NPT-pos-1_01486 FINAL SINGLE POINT ENERGY -95.740503543267 Magnitude (Debye) : 1.35842 N -0.825864 -2.919528 1.272343 H -1.173491 -2.725321 0.344727 H -0.401966 -3.815728 1.401305 C 0.300530 -1.975133 1.467954 H -0.030116 -0.968022 1.603954 H 0.831430 -2.216076 2.410150 H 0.992342 -1.967025 0.586428 Methylamine-30water-NPT-pos-1_01487 FINAL SINGLE POINT ENERGY -95.741167510701 Magnitude (Debye) : 1.34223 N -0.825476 -2.918052 1.276630 H -1.177561 -2.734120 0.351109 H -0.428231 -3.823258 1.404759 C 0.297936 -1.979287 1.457812 H -0.013449 -0.982716 1.607770 H 0.811363 -2.231815 2.391401 H 0.998924 -1.956283 0.598106 Methylamine-30water-NPT-pos-1_01488 FINAL SINGLE POINT ENERGY -95.742136232869 Magnitude (Debye) : 1.33852 N -0.824863 -2.915534 1.281361 H -1.183095 -2.748538 0.356350 H -0.453231 -3.838018 1.404205 C 0.295746 -1.984083 1.447807 H -0.005294 -0.985432 1.611475 H 0.793221 -2.249946 2.370487 H 1.003623 -1.949137 0.612782 Methylamine-30water-NPT-pos-1_01489 FINAL SINGLE POINT ENERGY -95.743018344601 Magnitude (Debye) : 1.34411 N -0.824127 -2.912206 1.286382 H -1.190716 -2.767732 0.359720 H -0.476901 -3.857233 1.400293 C 0.293779 -1.989390 1.438082 H -0.005989 -0.976396 1.615019 H 0.779787 -2.270870 2.351482 H 1.008297 -1.946126 0.626399 Methylamine-30water-NPT-pos-1_01490 FINAL SINGLE POINT ENERGY -95.743101616113 Magnitude (Debye) : 1.35447 N -0.823376 -2.908482 1.291503 H -1.200624 -2.790594 0.361359 H -0.499673 -3.876037 1.393680 C 0.291772 -1.994735 1.428880 H -0.013932 -0.960842 1.617675 H 0.773041 -2.294426 2.337615 H 1.014817 -1.947338 0.635029 Methylamine-30water-NPT-pos-1_01491 FINAL SINGLE POINT ENERGY -95.742377251057 Magnitude (Debye) : 1.36452 N -0.822775 -2.904825 1.296476 H -1.212516 -2.815757 0.362380 H -0.521666 -3.889645 1.385295 C 0.289569 -1.999578 1.420518 H -0.026509 -0.945975 1.618416 H 0.773519 -2.319565 2.329901 H 1.024098 -1.952539 0.636130 Methylamine-30water-NPT-pos-1_01492 FINAL SINGLE POINT ENERGY -95.741302619794 Magnitude (Debye) : 1.36978 N -0.822551 -2.901634 1.301032 H -1.225714 -2.841554 0.364449 H -0.542298 -3.895062 1.376435 C 0.287255 -2.003552 1.413308 H -0.041001 -0.938003 1.616369 H 0.780228 -2.344339 2.326797 H 1.035347 -1.961354 0.629393 Methylamine-30water-NPT-pos-1_01493 FINAL SINGLE POINT ENERGY -95.740311436531 Magnitude (Debye) : 1.36762 N -0.822954 -2.899163 1.304925 H -1.239442 -2.866039 0.369078 H -0.560294 -3.891872 1.368656 C 0.285128 -2.006534 1.407455 H -0.055114 -0.940674 1.611062 H 0.791174 -2.366309 2.325141 H 1.046140 -1.973353 0.616589 Methylamine-30water-NPT-pos-1_01494 FINAL SINGLE POINT ENERGY -95.739679593130 Magnitude (Debye) : 1.35827 N -0.824212 -2.897487 1.307985 H -1.253105 -2.887143 0.376991 H -0.573935 -3.882320 1.363565 C 0.283580 -2.008618 1.403007 H -0.067235 -0.954857 1.602496 H 0.804113 -2.383141 2.321591 H 1.053306 -1.988036 0.600568 Methylamine-30water-NPT-pos-1_01495 FINAL SINGLE POINT ENERGY -95.739512074545 Magnitude (Debye) : 1.34491 N -0.826489 -2.896519 1.310160 H -1.266487 -2.902939 0.387805 H -0.581405 -3.870707 1.362576 C 0.282966 -2.010085 1.399863 H -0.076585 -0.978476 1.591171 H 0.817146 -2.393107 2.313726 H 1.054003 -2.004797 0.584141 Methylamine-30water-NPT-pos-1_01496 FINAL SINGLE POINT ENERGY -95.739785776665 Magnitude (Debye) : 1.33235 N -0.829855 -2.896090 1.311524 H -1.279777 -2.911958 0.400110 H -0.581280 -3.861907 1.366665 C 0.283533 -2.011374 1.397790 H -0.083352 -1.006629 1.578061 H 0.829081 -2.395376 2.300617 H 1.046449 -2.022940 0.569318 Methylamine-30water-NPT-pos-1_01497 FINAL SINGLE POINT ENERGY -95.740458890648 Magnitude (Debye) : 1.32488 N -0.834251 -2.896083 1.312268 H -1.293432 -2.913440 0.411905 H -0.573124 -3.859112 1.376122 C 0.285378 -2.013016 1.396457 H -0.088662 -1.032256 1.564459 H 0.839621 -2.390122 2.283013 H 1.030248 -2.041730 0.556944 Methylamine-30water-NPT-pos-1_01498 FINAL SINGLE POINT ENERGY -95.741450692934 Magnitude (Debye) : 1.32431 N -0.839487 -2.896556 1.312659 H -1.307873 -2.907441 0.421301 H -0.557976 -3.862050 1.390365 C 0.288410 -2.015480 1.395478 H -0.094059 -1.048083 1.551593 H 0.849429 -2.378489 2.263278 H 1.006409 -2.060456 0.546603 Methylamine-30water-NPT-pos-1_01499 FINAL SINGLE POINT ENERGY -95.742429487542 Magnitude (Debye) : 1.32945 N -0.845276 -2.897722 1.312986 H -1.323106 -2.894750 0.427266 H -0.538328 -3.867278 1.407946 C 0.292281 -2.018930 1.394491 H -0.100378 -1.049820 1.540098 H 0.860009 -2.362372 2.245021 H 0.977150 -2.078506 0.536723 Methylamine-30water-NPT-pos-1_01500 FINAL SINGLE POINT ENERGY -95.742785271209 Magnitude (Debye) : 1.33682 N -0.851311 -2.899830 1.313509 H -1.338471 -2.876704 0.430098 H -0.517505 -3.870294 1.426800 C 0.296395 -2.023095 1.393239 H -0.106752 -1.038477 1.529750 H 0.873220 -2.343936 2.232142 H 0.945460 -2.095421 0.524971 Methylamine-30water-NPT-pos-1_01501 FINAL SINGLE POINT ENERGY -95.742286016003 Magnitude (Debye) : 1.34206 N -0.857325 -2.903024 1.314427 H -1.352688 -2.854965 0.431331 H -0.498804 -3.867737 1.444688 C 0.300061 -2.027398 1.391621 H -0.110870 -1.019496 1.519769 H 0.890343 -2.324927 2.227289 H 0.914405 -2.110903 0.509050 Methylamine-30water-NPT-pos-1_01502 FINAL SINGLE POINT ENERGY -95.741250389477 Magnitude (Debye) : 1.34161 N -0.863120 -2.907252 1.315868 H -1.364228 -2.831328 0.433056 H -0.484763 -3.858621 1.459626 C 0.302757 -2.031253 1.389681 H -0.110201 -0.999697 1.509328 H 0.911103 -2.306177 2.230394 H 0.886312 -2.124762 0.487835 Methylamine-30water-NPT-pos-1_01503 FINAL SINGLE POINT ENERGY -95.739944857752 Magnitude (Debye) : 1.33436 N -0.868572 -2.912247 1.317918 H -1.371832 -2.807556 0.437087 H -0.476703 -3.844664 1.470213 C 0.304282 -2.034258 1.387530 H -0.103025 -0.984765 1.497875 H 0.933452 -2.287686 2.238489 H 0.862248 -2.136821 0.462257 Methylamine-30water-NPT-pos-1_01504 FINAL SINGLE POINT ENERGY -95.738462011090 Magnitude (Debye) : 1.32259 N -0.873613 -2.917554 1.320640 H -1.374954 -2.785218 0.444305 H -0.474548 -3.830028 1.475797 C 0.304726 -2.036237 1.385244 H -0.088863 -0.978127 1.485200 H 0.954365 -2.269194 2.247025 H 0.842149 -2.146884 0.435248 Methylamine-30water-NPT-pos-1_01505 FINAL SINGLE POINT ENERGY -95.737119299625 Magnitude (Debye) : 1.31174 N -0.878209 -2.922616 1.324106 H -1.373996 -2.765548 0.454337 H -0.477049 -3.820350 1.476401 C 0.304339 -2.037219 1.382806 H -0.068506 -0.980644 1.471408 H 0.970978 -2.250703 2.251631 H 0.825417 -2.154809 0.410712 Methylamine-30water-NPT-pos-1_01506 FINAL SINGLE POINT ENERGY -95.736474096789 Magnitude (Debye) : 1.30858 N -0.882310 -2.926918 1.328424 H -1.370247 -2.749348 0.465629 H -0.482570 -3.820751 1.472347 C 0.303407 -2.037409 1.380123 H -0.043911 -0.990574 1.456844 H 0.981419 -2.232680 2.249333 H 0.811516 -2.160613 0.392226 Methylamine-30water-NPT-pos-1_01507 FINAL SINGLE POINT ENERGY -95.736708557561 Magnitude (Debye) : 1.31838 N -0.885792 -2.930166 1.333744 H -1.365539 -2.736976 0.475957 H -0.490265 -3.833223 1.463719 C 0.302182 -2.037167 1.377049 H -0.017991 -1.003715 1.442015 H 0.985185 -2.216025 2.239096 H 0.800277 -2.164555 0.382107 Methylamine-30water-NPT-pos-1_01508 FINAL SINGLE POINT ENERGY -95.737412110121 Magnitude (Debye) : 1.34298 N -0.888462 -2.932387 1.340215 H -1.361659 -2.728479 0.483336 H -0.500693 -3.855271 1.450181 C 0.300832 -2.036958 1.373421 H 0.005829 -1.014171 1.427468 H 0.983237 -2.201940 2.221958 H 0.791978 -2.167164 0.380957 Methylamine-30water-NPT-pos-1_01509 FINAL SINGLE POINT ENERGY -95.738256268638 Magnitude (Debye) : 1.38042 N -0.890153 -2.933848 1.347894 H -1.359743 -2.723820 0.487030 H -0.515207 -3.881157 1.431390 C 0.299392 -2.037211 1.369101 H 0.024388 -1.016315 1.413645 H 0.977873 -2.191749 2.200876 H 0.787287 -2.169208 0.387545 Methylamine-30water-NPT-pos-1_01510 FINAL SINGLE POINT ENERGY -95.739230104603 Magnitude (Debye) : 1.42565 N -0.890830 -2.934876 1.356673 H -1.359987 -2.723002 0.488084 H -0.534786 -3.904564 1.407555 C 0.297729 -2.038117 1.364016 H 0.035706 -1.007618 1.400774 H 0.972278 -2.186635 2.180165 H 0.787163 -2.171600 0.398974 Methylamine-30water-NPT-pos-1_01511 FINAL SINGLE POINT ENERGY -95.740275609605 Magnitude (Debye) : 1.47203 N -0.890611 -2.935715 1.366285 H -1.361878 -2.725934 0.488921 H -0.559294 -3.920734 1.379648 C 0.295591 -2.039507 1.358208 H 0.039432 -0.990299 1.388889 H 0.969566 -2.187312 2.164278 H 0.792642 -2.175239 0.411253 Methylamine-30water-NPT-pos-1_01512 FINAL SINGLE POINT ENERGY -95.741270294791 Magnitude (Debye) : 1.51309 N -0.889719 -2.936467 1.376374 H -1.364740 -2.732151 0.492318 H -0.587357 -3.927484 1.349259 C 0.292767 -2.040976 1.351861 H 0.036513 -0.970154 1.377944 H 0.971426 -2.193712 2.156080 H 0.804426 -2.180818 0.420457 Methylamine-30water-NPT-pos-1_01513 FINAL SINGLE POINT ENERGY -95.741978003853 Magnitude (Debye) : 1.54424 N -0.888416 -2.937092 1.386593 H -1.368268 -2.740605 0.500376 H -0.616627 -3.925449 1.318278 C 0.289263 -2.042133 1.345274 H 0.028507 -0.953777 1.367904 H 0.977173 -2.204869 2.155587 H 0.822282 -2.188637 0.424227 Methylamine-30water-NPT-pos-1_01514 FINAL SINGLE POINT ENERGY -95.741989008420 Magnitude (Debye) : 1.56354 N -0.886947 -2.937445 1.396677 H -1.372820 -2.749638 0.513908 H -0.644218 -3.917760 1.288533 C 0.285363 -2.042774 1.338752 H 0.017026 -0.946344 1.358755 H 0.984048 -2.219084 2.160218 H 0.844578 -2.198499 0.422734 Methylamine-30water-NPT-pos-1_01515 FINAL SINGLE POINT ENERGY -95.741257777645 Magnitude (Debye) : 1.57177 N -0.885495 -2.937322 1.406484 H -1.379450 -2.757140 0.532322 H -0.667264 -3.908996 1.261499 C 0.281526 -2.042923 1.332509 H 0.003434 -0.950555 1.350483 H 0.988547 -2.234300 2.166261 H 0.868384 -2.209759 0.418356 Methylamine-30water-NPT-pos-1_01516 FINAL SINGLE POINT ENERGY -95.740357428544 Magnitude (Debye) : 1.57162 N -0.884166 -2.936564 1.415973 H -1.389696 -2.760874 0.553998 H -0.683511 -3.903358 1.238212 C 0.278242 -2.042794 1.326638 H -0.011339 -0.966282 1.343049 H 0.987737 -2.248491 2.170389 H 0.890190 -2.221528 0.414350 Methylamine-30water-NPT-pos-1_01517 FINAL SINGLE POINT ENERGY -95.739908713954 Magnitude (Debye) : 1.56645 N -0.882994 -2.935180 1.425153 H -1.405097 -2.758938 0.577111 H -0.691777 -3.902713 1.219468 C 0.275917 -2.042756 1.321156 H -0.026926 -0.990538 1.336391 H 0.980021 -2.259964 2.170557 H 0.906775 -2.232941 0.413508 Methylamine-30water-NPT-pos-1_01518 FINAL SINGLE POINT ENERGY -95.740005860779 Magnitude (Debye) : 1.55897 N -0.882000 -2.933412 1.433997 H -1.426534 -2.750242 0.600634 H -0.692087 -3.905862 1.206016 C 0.274804 -2.043298 1.316059 H -0.043591 -1.017822 1.330410 H 0.965406 -2.267549 2.166362 H 0.915885 -2.243365 0.417315 Methylamine-30water-NPT-pos-1_01519 FINAL SINGLE POINT ENERGY -95.740436336769 Magnitude (Debye) : 1.55033 N -0.881239 -2.931644 1.442401 H -1.453666 -2.734803 0.624966 H -0.685471 -3.909542 1.198476 C 0.274964 -2.044917 1.311349 H -0.062064 -1.041342 1.324964 H 0.945498 -2.270699 2.159110 H 0.916636 -2.252540 0.425593 Methylamine-30water-NPT-pos-1_01520 FINAL SINGLE POINT ENERGY -95.741032712082 Magnitude (Debye) : 1.53977 N -0.880821 -2.930256 1.450203 H -1.484816 -2.713723 0.651727 H -0.673587 -3.910236 1.197025 C 0.276204 -2.047916 1.307050 H -0.082909 -1.055479 1.319828 H 0.923287 -2.269478 2.151657 H 0.909696 -2.260629 0.436434 Methylamine-30water-NPT-pos-1_01521 FINAL SINGLE POINT ENERGY -95.741491199256 Magnitude (Debye) : 1.52470 N -0.880878 -2.929499 1.457247 H -1.517408 -2.688908 0.682860 H -0.658362 -3.905642 1.201143 C 0.278040 -2.052193 1.303222 H -0.105581 -1.058481 1.314682 H 0.902593 -2.264407 2.147851 H 0.897237 -2.268215 0.446406 Methylamine-30water-NPT-pos-1_01522 FINAL SINGLE POINT ENERGY -95.741547759954 Magnitude (Debye) : 1.50167 N -0.881520 -2.929445 1.463466 H -1.548692 -2.662655 0.719659 H -0.641686 -3.895458 1.209561 C 0.279777 -2.057241 1.300003 H -0.128002 -1.053103 1.309147 H 0.887031 -2.256122 2.151263 H 0.882467 -2.276168 0.451272 Methylamine-30water-NPT-pos-1_01523 FINAL SINGLE POINT ENERGY -95.741361822581 Magnitude (Debye) : 1.46822 N -0.882788 -2.929987 1.468924 H -1.576449 -2.637248 0.762187 H -0.625182 -3.881527 1.220394 C 0.280747 -2.062389 1.297619 H -0.147171 -1.044606 1.302857 H 0.878696 -2.244980 2.163392 H 0.868568 -2.285313 0.447479 Methylamine-30water-NPT-pos-1_01524 FINAL SINGLE POINT ENERGY -95.741098391110 Magnitude (Debye) : 1.42442 N -0.884614 -2.930872 1.473811 H -1.599536 -2.614545 0.809193 H -0.610097 -3.867368 1.231423 C 0.280567 -2.067066 1.296315 H -0.160245 -1.038125 1.295519 H 0.877431 -2.230902 2.182463 H 0.857315 -2.295935 0.434070 Methylamine-30water-NPT-pos-1_01525 FINAL SINGLE POINT ENERGY -95.740577471142 Magnitude (Debye) : 1.37347 N -0.886804 -2.931788 1.478398 H -1.618169 -2.595674 0.858356 H -0.597405 -3.856985 1.240523 C 0.279232 -2.070932 1.296222 H -0.165320 -1.037088 1.286929 H 0.881257 -2.213665 2.203980 H 0.848394 -2.307504 0.413645 Methylamine-30water-NPT-pos-1_01526 FINAL SINGLE POINT ENERGY -95.739757957484 Magnitude (Debye) : 1.32111 N -0.889049 -2.932524 1.482988 H -1.633879 -2.580938 0.906685 H -0.588154 -3.853169 1.246151 C 0.277004 -2.073876 1.297298 H -0.161783 -1.042669 1.276979 H 0.887541 -2.193327 2.222598 H 0.840010 -2.318904 0.391384 Methylamine-30water-NPT-pos-1_01527 FINAL SINGLE POINT ENERGY -95.739022061172 Magnitude (Debye) : 1.27437 N -0.890976 -2.933095 1.487858 H -1.648984 -2.569990 0.951186 H -0.583784 -3.856175 1.247664 C 0.274247 -2.075988 1.299378 H -0.150388 -1.053738 1.265634 H 0.893992 -2.170464 2.233881 H 0.830155 -2.328978 0.372962 Methylamine-30water-NPT-pos-1_01528 FINAL SINGLE POINT ENERGY -95.738808968023 Magnitude (Debye) : 1.23984 N -0.892264 -2.933718 1.493200 H -1.665455 -2.562303 0.989663 H -0.586029 -3.863763 1.245241 C 0.271315 -2.077512 1.302252 H -0.133155 -1.067051 1.252875 H 0.899182 -2.146135 2.235264 H 0.817550 -2.336982 0.362798 Methylamine-30water-NPT-pos-1_01529 FINAL SINGLE POINT ENERGY -95.739316398622 Magnitude (Debye) : 1.22195 N -0.892766 -2.934664 1.499084 H -1.683683 -2.557721 1.021302 H -0.596354 -3.872513 1.239514 C 0.268476 -2.078773 1.305708 H -0.113025 -1.077872 1.238644 H 0.902740 -2.121708 2.226370 H 0.802053 -2.342809 0.363148 Methylamine-30water-NPT-pos-1_01530 FINAL SINGLE POINT ENERGY -95.740356536921 Magnitude (Debye) : 1.22184 N -0.892569 -2.936119 1.505482 H -1.702073 -2.556609 1.046633 H -0.615338 -3.879373 1.231172 C 0.265842 -2.080065 1.309555 H -0.093154 -1.081430 1.222842 H 0.905393 -2.098632 2.209004 H 0.784728 -2.347051 0.373762 Methylamine-30water-NPT-pos-1_01531 FINAL SINGLE POINT ENERGY -95.741372038065 Magnitude (Debye) : 1.23728 N -0.891947 -2.938137 1.512326 H -1.717850 -2.559467 1.066956 H -0.642391 -3.882648 1.220703 C 0.263312 -2.081489 1.313637 H -0.075974 -1.075104 1.205494 H 0.908874 -2.078194 2.186908 H 0.767731 -2.350969 0.391871 Methylamine-30water-NPT-pos-1_01532 FINAL SINGLE POINT ENERGY -95.741722818447 Magnitude (Debye) : 1.26376 N -0.891233 -2.940662 1.519572 H -1.728429 -2.566344 1.083644 H -0.675829 -3.882312 1.208299 C 0.260566 -2.082853 1.317829 H -0.062586 -1.060026 1.186998 H 0.915519 -2.061301 2.165046 H 0.753970 -2.356317 0.412603 Methylamine-30water-NPT-pos-1_01533 FINAL SINGLE POINT ENERGY -95.741393665984 Magnitude (Debye) : 1.29637 N -0.890695 -2.943560 1.527222 H -1.732543 -2.576411 1.097700 H -0.713205 -3.879690 1.193886 C 0.257208 -2.083734 1.322034 H -0.052909 -1.040636 1.168220 H 0.927352 -2.048360 2.148167 H 0.746358 -2.364906 0.430303 Methylamine-30water-NPT-pos-1_01534 FINAL SINGLE POINT ENERGY -95.740927227639 Magnitude (Debye) : 1.33150 N -0.890454 -2.946668 1.535313 H -1.730795 -2.587843 1.109584 H -0.751731 -3.876651 1.177315 C 0.253006 -2.083675 1.326154 H -0.046316 -1.022628 1.150307 H 0.944825 -2.039375 2.139014 H 0.746636 -2.377898 0.440838 Methylamine-30water-NPT-pos-1_01535 FINAL SINGLE POINT ENERGY -95.740418024216 Magnitude (Debye) : 1.36744 N -0.890474 -2.949886 1.543886 H -1.725562 -2.598034 1.119261 H -0.788669 -3.874564 1.158698 C 0.248083 -2.082399 1.330039 H -0.042165 -1.010931 1.134383 H 0.966043 -2.034175 2.137334 H 0.754320 -2.395130 0.443714 Methylamine-30water-NPT-pos-1_01536 FINAL SINGLE POINT ENERGY -95.739501010255 Magnitude (Debye) : 1.40392 N -0.890641 -2.953239 1.552951 H -1.720098 -2.604182 1.126484 H -0.821576 -3.873527 1.138702 C 0.242909 -2.079910 1.333486 H -0.040079 -1.008573 1.121303 H 0.987235 -2.032548 2.140531 H 0.766707 -2.415054 0.442124 Methylamine-30water-NPT-pos-1_01537 FINAL SINGLE POINT ENERGY -95.738269399182 Magnitude (Debye) : 1.44131 N -0.890873 -2.956852 1.562444 H -1.717015 -2.604088 1.131323 H -0.848399 -3.872356 1.118571 C 0.238109 -2.076492 1.336296 H -0.040040 -1.016214 1.111506 H 1.004116 -2.034201 2.145255 H 0.779989 -2.435371 0.440920 Methylamine-30water-NPT-pos-1_01538 FINAL SINGLE POINT ENERGY -95.737274142548 Magnitude (Debye) : 1.47969 N -0.891226 -2.960846 1.572203 H -1.716898 -2.596862 1.134651 H -0.867551 -3.869292 1.099784 C 0.234256 -2.072637 1.338361 H -0.042424 -1.032023 1.104919 H 1.013182 -2.038659 2.148754 H 0.790583 -2.453844 0.444378 Methylamine-30water-NPT-pos-1_01539 FINAL SINGLE POINT ENERGY -95.736897027491 Magnitude (Debye) : 1.51854 N -0.891886 -2.965245 1.581985 H -1.718123 -2.583103 1.138192 H -0.878022 -3.862906 1.083586 C 0.231749 -2.068975 1.339697 H -0.047996 -1.051869 1.100905 H 1.012441 -2.045222 2.149572 H 0.795982 -2.468848 0.454936 Methylamine-30water-NPT-pos-1_01540 FINAL SINGLE POINT ENERGY -95.737170342191 Magnitude (Debye) : 1.55702 N -0.893091 -2.969951 1.591538 H -1.717973 -2.564544 1.144028 H -0.879494 -3.852752 1.070611 C 0.230750 -2.066175 1.340447 H -0.057774 -1.070146 1.098379 H 1.001695 -2.052991 2.147794 H 0.795151 -2.479657 0.472757 Methylamine-30water-NPT-pos-1_01541 FINAL SINGLE POINT ENERGY -95.737866641058 Magnitude (Debye) : 1.59361 N -0.895013 -2.974773 1.600675 H -1.714129 -2.543425 1.153938 H -0.872372 -3.839607 1.060716 C 0.231145 -2.064782 1.340844 H -0.072619 -1.081623 1.096199 H 0.982559 -2.060930 2.145081 H 0.788679 -2.486573 0.495682 Methylamine-30water-NPT-pos-1_01542 FINAL SINGLE POINT ENERGY -95.738359308401 Magnitude (Debye) : 1.62511 N -0.897678 -2.979451 1.609302 H -1.705682 -2.521897 1.168917 H -0.857710 -3.825258 1.053033 C 0.232506 -2.064991 1.341139 H -0.092545 -1.083890 1.093772 H 0.958217 -2.067930 2.144473 H 0.778735 -2.490936 0.519428 Methylamine-30water-NPT-pos-1_01543 FINAL SINGLE POINT ENERGY -95.738045100571 Magnitude (Debye) : 1.64703 N -0.900937 -2.983709 1.617409 H -1.693529 -2.501560 1.188941 H -0.837091 -3.811864 1.046300 C 0.234129 -2.066539 1.341550 H -0.116202 -1.078626 1.091409 H 0.932743 -2.072900 2.149714 H 0.768658 -2.494861 0.538357 Methylamine-30water-NPT-pos-1_01544 FINAL SINGLE POINT ENERGY -95.737228544682 Magnitude (Debye) : 1.65606 N -0.904486 -2.987347 1.625032 H -1.680236 -2.483212 1.212984 H -0.812502 -3.801043 1.039456 C 0.235240 -2.068867 1.342253 H -0.141072 -1.070457 1.090067 H 0.909833 -2.074885 2.163854 H 0.761837 -2.500436 0.547279 Methylamine-30water-NPT-pos-1_01545 FINAL SINGLE POINT ENERGY -95.736553463933 Magnitude (Debye) : 1.65255 N -0.907923 -2.990329 1.632210 H -1.669415 -2.466914 1.239297 H -0.786281 -3.793135 1.032230 C 0.235311 -2.071445 1.343384 H -0.164260 -1.064550 1.090761 H 0.891395 -2.073206 2.187474 H 0.760069 -2.508466 0.544031 Methylamine-30water-NPT-pos-1_01546 FINAL SINGLE POINT ENERGY -95.735872767164 Magnitude (Debye) : 1.64060 N -0.910845 -2.992778 1.638946 H -1.664555 -2.452475 1.265974 H -0.761050 -3.787145 1.025311 C 0.234248 -2.074004 1.345030 H -0.183296 -1.064743 1.094118 H 0.877031 -2.067558 2.217831 H 0.762576 -2.517690 0.530954 Methylamine-30water-NPT-pos-1_01547 FINAL SINGLE POINT ENERGY -95.734770315640 Magnitude (Debye) : 1.62601 N -0.912963 -2.994871 1.645187 H -1.667653 -2.440225 1.291630 H -0.739521 -3.781444 1.019922 C 0.232301 -2.076541 1.347252 H -0.196626 -1.072725 1.100209 H 0.864859 -2.058066 2.249804 H 0.766667 -2.525403 0.513736 Methylamine-30water-NPT-pos-1_01548 FINAL SINGLE POINT ENERGY -95.733499733169 Magnitude (Debye) : 1.61387 N -0.914183 -2.996710 1.650850 H -1.678365 -2.431518 1.315767 H -0.724131 -3.774731 1.017107 C 0.229850 -2.079207 1.350124 H -0.203839 -1.087857 1.108537 H 0.852848 -2.045265 2.277863 H 0.769319 -2.528855 0.498743 Methylamine-30water-NPT-pos-1_01549 FINAL SINGLE POINT ENERGY -95.732739558096 Magnitude (Debye) : 1.60651 N -0.914602 -2.998289 1.655878 H -1.694334 -2.428472 1.338603 H -0.716656 -3.766732 1.017165 C 0.227235 -2.082219 1.353758 H -0.205735 -1.107327 1.118092 H 0.839711 -2.030012 2.297699 H 0.768389 -2.526327 0.490909 Methylamine-30water-NPT-pos-1_01550 FINAL SINGLE POINT ENERGY -95.732951337735 Magnitude (Debye) : 1.60292 N -0.914440 -2.999535 1.660299 H -1.712355 -2.433081 1.360584 H -0.717964 -3.758408 1.019421 C 0.224682 -2.085799 1.358302 H -0.204188 -1.126639 1.127472 H 0.825243 -2.013363 2.307047 H 0.763138 -2.517540 0.492770 Methylamine-30water-NPT-pos-1_01551 FINAL SINGLE POINT ENERGY -95.734130493896 Magnitude (Debye) : 1.59949 N -0.913941 -3.000367 1.664231 H -1.729603 -2.446311 1.381994 H -0.727982 -3.751654 1.022389 C 0.222253 -2.090093 1.363905 H -0.201665 -1.140727 1.135148 H 0.810323 -1.996414 2.305949 H 0.754362 -2.503645 0.504158 Methylamine-30water-NPT-pos-1_01552 FINAL SINGLE POINT ENERGY -95.735773450039 Magnitude (Debye) : 1.59178 N -0.913285 -3.000741 1.667848 H -1.744458 -2.467601 1.402792 H -0.745861 -3.748534 1.024324 C 0.219777 -2.095042 1.370670 H -0.200354 -1.145802 1.139910 H 0.796808 -1.980107 2.296743 H 0.744343 -2.487033 0.522197 Methylamine-30water-NPT-pos-1_01553 FINAL SINGLE POINT ENERGY -95.737136606104 Magnitude (Debye) : 1.57648 N -0.912542 -3.000726 1.671312 H -1.756848 -2.494883 1.422626 H -0.770270 -3.750271 1.024050 C 0.216834 -2.100292 1.378602 H -0.201271 -1.141131 1.141317 H 0.787275 -1.965042 2.283744 H 0.736487 -2.470892 0.541795 Methylamine-30water-NPT-pos-1_01554 FINAL SINGLE POINT ENERGY -95.738017324553 Magnitude (Debye) : 1.55335 N -0.911679 -3.000550 1.674725 H -1.768076 -2.525021 1.441012 H -0.799614 -3.756467 1.021654 C 0.212854 -2.105271 1.387564 H -0.204025 -1.129372 1.139828 H 0.784472 -1.951426 2.272308 H 0.734320 -2.458368 0.557223 Methylamine-30water-NPT-pos-1_01555 FINAL SINGLE POINT ENERGY -95.738881594221 Magnitude (Debye) : 1.52582 N -0.910627 -3.000579 1.678110 H -1.780046 -2.554591 1.457621 H -0.832054 -3.765107 1.018526 C 0.207391 -2.109404 1.397246 H -0.207371 -1.115154 1.136522 H 0.790289 -1.939260 2.267011 H 0.739786 -2.451367 0.564904 Methylamine-30water-NPT-pos-1_01556 FINAL SINGLE POINT ENERGY -95.739716838123 Magnitude (Debye) : 1.50001 N -0.909387 -3.001202 1.681435 H -1.794000 -2.580727 1.472557 H -0.865422 -3.773385 1.016643 C 0.200401 -2.112290 1.407197 H -0.209974 -1.103167 1.132673 H 0.804578 -1.928770 2.269616 H 0.751916 -2.449820 0.565598 Methylamine-30water-NPT-pos-1_01557 FINAL SINGLE POINT ENERGY -95.739832132287 Magnitude (Debye) : 1.48219 N -0.908110 -3.002709 1.684664 H -1.809463 -2.601676 1.486475 H -0.897288 -3.778821 1.017613 C 0.192290 -2.113735 1.416967 H -0.210921 -1.096878 1.129433 H 0.824699 -1.920689 2.278427 H 0.767167 -2.452128 0.563800 Methylamine-30water-NPT-pos-1_01558 FINAL SINGLE POINT ENERGY -95.739064059892 Magnitude (Debye) : 1.47553 N -0.907102 -3.005245 1.687813 H -1.824211 -2.616772 1.500391 H -0.925233 -3.780139 1.021975 C 0.183745 -2.113704 1.426237 H -0.209925 -1.097997 1.127649 H 0.846335 -1.916091 2.289632 H 0.781124 -2.456285 0.565042 Methylamine-30water-NPT-pos-1_01559 FINAL SINGLE POINT ENERGY -95.738130293801 Magnitude (Debye) : 1.47819 N -0.906729 -3.008809 1.690992 H -1.835332 -2.625987 1.515324 H -0.947192 -3.777644 1.028945 C 0.175486 -2.112300 1.434866 H -0.207370 -1.106340 1.127757 H 0.864939 -1.915935 2.299333 H 0.790087 -2.460726 0.573551 Methylamine-30water-NPT-pos-1_01560 FINAL SINGLE POINT ENERGY -95.737825530345 Magnitude (Debye) : 1.48472 N -0.907291 -3.013273 1.694409 H -1.840536 -2.629480 1.531980 H -0.961742 -3.773065 1.036588 C 0.168106 -2.109754 1.442866 H -0.204279 -1.119859 1.129694 H 0.876859 -1.920693 2.304869 H 0.791941 -2.464660 0.591171 Methylamine-30water-NPT-pos-1_01561 FINAL SINGLE POINT ENERGY -95.738305764372 Magnitude (Debye) : 1.48940 N -0.908930 -3.018402 1.698322 H -1.839047 -2.627372 1.550604 H -0.968235 -3.768859 1.042376 C 0.161977 -2.106408 1.450374 H -0.202213 -1.134873 1.132855 H 0.879914 -1.930183 2.305313 H 0.786500 -2.468118 0.617103 Methylamine-30water-NPT-pos-1_01562 FINAL SINGLE POINT ENERGY -95.739127856030 Magnitude (Debye) : 1.48879 N -0.911600 -3.023934 1.702972 H -1.831874 -2.619728 1.570968 H -0.966745 -3.767073 1.044069 C 0.157204 -2.102660 1.457615 H -0.202974 -1.146806 1.136229 H 0.873614 -1.943553 2.301556 H 0.775558 -2.471944 0.648015 Methylamine-30water-NPT-pos-1_01563 FINAL SINGLE POINT ENERGY -95.739727960276 Magnitude (Debye) : 1.48226 N -0.915099 -3.029673 1.708504 H -1.821469 -2.606685 1.592457 H -0.957927 -3.768181 1.040696 C 0.153590 -2.098868 1.464844 H -0.208048 -1.151679 1.138824 H 0.859229 -1.959362 2.296266 H 0.762573 -2.477675 0.678582 Methylamine-30water-NPT-pos-1_01564 FINAL SINGLE POINT ENERGY -95.739882505830 Magnitude (Debye) : 1.47137 N -0.919149 -3.035543 1.714923 H -1.810827 -2.588711 1.614215 H -0.942905 -3.770621 1.033009 C 0.150666 -2.095238 1.472217 H -0.217909 -1.147888 1.140249 H 0.839664 -1.975750 2.293610 H 0.751654 -2.487062 0.702869 Methylamine-30water-NPT-pos-1_01565 FINAL SINGLE POINT ENERGY -95.739772085266 Magnitude (Debye) : 1.45933 N -0.923481 -3.041541 1.722101 H -1.802244 -2.566968 1.635348 H -0.923258 -3.771455 1.023045 C 0.147853 -2.091811 1.479650 H -0.231642 -1.137049 1.141027 H 0.818815 -1.990746 2.298391 H 0.745789 -2.501047 0.716686 Methylamine-30water-NPT-pos-1_01566 FINAL SINGLE POINT ENERGY -95.739467436503 Magnitude (Debye) : 1.45065 N -0.927908 -3.047629 1.729840 H -1.796406 -2.543585 1.655060 H -0.900994 -3.767723 1.013091 C 0.144726 -2.088577 1.486811 H -0.247250 -1.123120 1.142364 H 0.800158 -2.002672 2.314273 H 0.745272 -2.518683 0.719713 Methylamine-30water-NPT-pos-1_01567 FINAL SINGLE POINT ENERGY -95.738610920375 Magnitude (Debye) : 1.45056 N -0.932338 -3.053675 1.737950 H -1.792445 -2.521522 1.672708 H -0.878399 -3.757635 1.004763 C 0.141205 -2.085591 1.493338 H -0.262388 -1.110629 1.145607 H 0.785104 -2.010461 2.341721 H 0.747773 -2.537068 0.715514 Methylamine-30water-NPT-pos-1_01568 FINAL SINGLE POINT ENERGY -95.736927265528 Magnitude (Debye) : 1.46359 N -0.936730 -3.059458 1.746307 H -1.788894 -2.503920 1.687784 H -0.857757 -3.741125 0.998539 C 0.137524 -2.082993 1.499100 H -0.275059 -1.103192 1.151784 H 0.772486 -2.013685 2.377294 H 0.749949 -2.552470 0.709455 Methylamine-30water-NPT-pos-1_01569 FINAL SINGLE POINT ENERGY -95.734829287442 Magnitude (Debye) : 1.49171 N -0.941038 -3.064705 1.754865 H -1.784786 -2.493233 1.699910 H -0.841019 -3.719734 0.993716 C 0.134048 -2.080955 1.504268 H -0.284037 -1.102758 1.161349 H 0.759694 -2.012365 2.415085 H 0.749055 -2.561643 0.706452 Methylamine-30water-NPT-pos-1_01570 FINAL SINGLE POINT ENERGY -95.733196037824 Magnitude (Debye) : 1.53300 N -0.945162 -3.069150 1.763639 H -1.780345 -2.490557 1.708847 H -0.829554 -3.696006 0.988756 C 0.131083 -2.079631 1.509216 H -0.289059 -1.109363 1.174075 H 0.744275 -2.006790 2.448995 H 0.743783 -2.562620 0.709667 Methylamine-30water-NPT-pos-1_01571 FINAL SINGLE POINT ENERGY -95.732563951205 Magnitude (Debye) : 1.58208 N -0.948944 -3.072608 1.772648 H -1.777116 -2.495393 1.714520 H -0.824097 -3.672626 0.982022 C 0.128788 -2.079129 1.514409 H -0.290869 -1.121153 1.189064 H 0.724885 -1.997419 2.474379 H 0.734521 -2.555030 0.720023 Methylamine-30water-NPT-pos-1_01572 FINAL SINGLE POINT ENERGY -95.732766565231 Magnitude (Debye) : 1.63159 N -0.952189 -3.075038 1.781857 H -1.777534 -2.505926 1.717056 H -0.824885 -3.651594 0.972698 C 0.127139 -2.079507 1.520340 H -0.291108 -1.134707 1.204864 H 0.701565 -1.984832 2.488817 H 0.723341 -2.540161 0.736132 Methylamine-30water-NPT-pos-1_01573 FINAL SINGLE POINT ENERGY -95.733299447627 Magnitude (Debye) : 1.67417 N -0.954720 -3.076547 1.791136 H -1.783937 -2.519810 1.716825 H -0.831837 -3.633804 0.961397 C 0.125917 -2.080746 1.527480 H -0.291943 -1.145864 1.219757 H 0.675697 -1.969662 2.492421 H 0.713753 -2.520785 0.754520 Methylamine-30water-NPT-pos-1_01574 FINAL SINGLE POINT ENERGY -95.733942954538 Magnitude (Debye) : 1.70413 N -0.956468 -3.077320 1.800262 H -1.797274 -2.535193 1.714495 H -0.844632 -3.619194 0.950023 C 0.124711 -2.082719 1.536159 H -0.295378 -1.151149 1.232207 H 0.649864 -1.952473 2.487936 H 0.709953 -2.500498 0.770510 Methylamine-30water-NPT-pos-1_01575 FINAL SINGLE POINT ENERGY -95.734799930336 Magnitude (Debye) : 1.71886 N -0.957526 -3.077529 1.808959 H -1.816233 -2.551350 1.711093 H -0.862633 -3.607257 0.941010 C 0.122994 -2.085183 1.546392 H -0.302458 -1.149313 1.241306 H 0.627553 -1.933608 2.480491 H 0.715254 -2.482415 0.780191 Methylamine-30water-NPT-pos-1_01576 FINAL SINGLE POINT ENERGY -95.735805693567 Magnitude (Debye) : 1.71947 N -0.958137 -3.077295 1.816963 H -1.837539 -2.568485 1.707985 H -0.884808 -3.597556 0.936430 C 0.120306 -2.087857 1.557745 H -0.312870 -1.141928 1.246971 H 0.612460 -1.913128 2.476456 H 0.730235 -2.467828 0.782800 Methylamine-30water-NPT-pos-1_01577 FINAL SINGLE POINT ENERGY -95.736689109248 Magnitude (Debye) : 1.71056 N -0.958607 -3.076712 1.824086 H -1.857257 -2.586963 1.706737 H -0.909718 -3.590035 0.937342 C 0.116434 -2.090484 1.569498 H -0.325218 -1.132557 1.249798 H 0.607191 -1.891079 2.480966 H 0.752153 -2.456000 0.781460 Methylamine-30water-NPT-pos-1_01578 FINAL SINGLE POINT ENERGY -95.737180275150 Magnitude (Debye) : 1.69860 N -0.959203 -3.075865 1.830252 H -1.872211 -2.606575 1.708891 H -0.935578 -3.585091 0.943547 C 0.111487 -2.092815 1.581029 H -0.337690 -1.125211 1.250733 H 0.611853 -1.868066 2.495143 H 0.776270 -2.445256 0.781433 Methylamine-30water-NPT-pos-1_01579 FINAL SINGLE POINT ENERGY -95.737127509037 Magnitude (Debye) : 1.68900 N -0.960080 -3.074833 1.835509 H -1.880900 -2.626175 1.715723 H -0.960406 -3.583435 0.953708 C 0.105833 -2.094562 1.592085 H -0.348670 -1.123082 1.250777 H 0.623769 -1.845613 2.515550 H 0.797817 -2.434183 0.787665 Methylamine-30water-NPT-pos-1_01580 FINAL SINGLE POINT ENERGY -95.736822417121 Magnitude (Debye) : 1.68311 N -0.961259 -3.073697 1.839997 H -1.883801 -2.643734 1.728031 H -0.982236 -3.585821 0.965833 C 0.099930 -2.095416 1.602720 H -0.357114 -1.127856 1.250755 H 0.638674 -1.825828 2.536457 H 0.813327 -2.422205 0.803249 Methylamine-30water-NPT-pos-1_01581 FINAL SINGLE POINT ENERGY -95.736882572080 Magnitude (Debye) : 1.67750 N -0.962634 -3.072543 1.843909 H -1.883113 -2.656736 1.746014 H -0.999378 -3.592694 0.978004 C 0.094187 -2.095124 1.613139 H -0.362723 -1.139469 1.251154 H 0.652275 -1.810677 2.552631 H 0.821228 -2.409670 0.828900 Methylamine-30water-NPT-pos-1_01582 FINAL SINGLE POINT ENERGY -95.737626146463 Magnitude (Debye) : 1.66603 N -0.964039 -3.071489 1.847433 H -1.881880 -2.662848 1.769299 H -1.010632 -3.603835 0.989090 C 0.088868 -2.093552 1.623596 H -0.365994 -1.156099 1.252003 H 0.661230 -1.801452 2.560900 H 0.822048 -2.397781 0.862944 Methylamine-30water-NPT-pos-1_01583 FINAL SINGLE POINT ENERGY -95.738705160915 Magnitude (Debye) : 1.64293 N -0.965343 -3.070669 1.850722 H -1.882546 -2.660710 1.797062 H -1.015442 -3.618169 0.999094 C 0.084052 -2.090722 1.634366 H -0.368139 -1.174409 1.252806 H 0.663546 -1.798514 2.560615 H 0.818365 -2.388448 0.901555 Methylamine-30water-NPT-pos-1_01584 FINAL SINGLE POINT ENERGY -95.739526352533 Magnitude (Debye) : 1.60535 N -0.966544 -3.070189 1.853887 H -1.885592 -2.650557 1.828153 H -1.013967 -3.633908 1.008905 C 0.079630 -2.086800 1.645689 H -0.370777 -1.190214 1.252630 H 0.658727 -1.801222 2.553664 H 0.814315 -2.383993 0.939445 Methylamine-30water-NPT-pos-1_01585 FINAL SINGLE POINT ENERGY -95.739873108954 Magnitude (Debye) : 1.55450 N -0.967776 -3.070091 1.857031 H -1.889224 -2.634312 1.861147 H -1.007035 -3.648985 1.019660 C 0.075349 -2.082048 1.657642 H -0.375326 -1.199700 1.250447 H 0.647866 -1.807958 2.544323 H 0.814184 -2.386518 0.971373 Methylamine-30water-NPT-pos-1_01586 FINAL SINGLE POINT ENERGY -95.739926245902 Magnitude (Debye) : 1.49525 N -0.969234 -3.070335 1.860286 H -1.890428 -2.615049 1.894404 H -0.996002 -3.661619 1.032050 C 0.070929 -2.076781 1.669953 H -0.382252 -1.200888 1.245715 H 0.633536 -1.816326 2.538718 H 0.820234 -2.396969 0.994284 Methylamine-30water-NPT-pos-1_01587 FINAL SINGLE POINT ENERGY -95.739835608915 Magnitude (Debye) : 1.43478 N -0.971065 -3.070814 1.863831 H -1.886561 -2.596095 1.926214 H -0.982487 -3.670722 1.045893 C 0.066207 -2.071305 1.681980 H -0.390637 -1.194439 1.238863 H 0.619058 -1.823693 2.543308 H 0.831234 -2.414409 1.008670 Methylamine-30water-NPT-pos-1_01588 FINAL SINGLE POINT ENERGY -95.739704951157 Magnitude (Debye) : 1.38104 N -0.973290 -3.071360 1.867866 H -1.876584 -2.580185 1.955008 H -0.968102 -3.676055 1.060090 C 0.061230 -2.065856 1.692968 H -0.398469 -1.183165 1.231289 H 0.606879 -1.828069 2.562148 H 0.843195 -2.436186 1.017886 Methylamine-30water-NPT-pos-1_01589 FINAL SINGLE POINT ENERGY -95.739361165606 Magnitude (Debye) : 1.34127 N -0.975779 -3.071773 1.872582 H -1.861621 -2.568853 1.979542 H -0.954234 -3.678096 1.072961 C 0.056271 -2.060552 1.702454 H -0.403440 -1.170684 1.224884 H 0.596991 -1.828841 2.594373 H 0.851550 -2.458864 1.026229 Methylamine-30water-NPT-pos-1_01590 FINAL SINGLE POINT ENERGY -95.738508392524 Magnitude (Debye) : 1.32043 N -0.978268 -3.071881 1.878112 H -1.844897 -2.562156 1.999014 H -0.941965 -3.677678 1.082853 C 0.051742 -2.055412 1.710419 H -0.403705 -1.160163 1.221412 H 0.587046 -1.826670 2.634359 H 0.852923 -2.479194 1.037309 Methylamine-30water-NPT-pos-1_01591 FINAL SINGLE POINT ENERGY -95.737450090379 Magnitude (Debye) : 1.31978 N -0.980421 -3.071591 1.884494 H -1.831035 -2.558826 2.013054 H -0.932113 -3.675504 1.088793 C 0.048028 -2.050426 1.717180 H -0.398329 -1.153571 1.222042 H 0.574035 -1.822740 2.674477 H 0.845918 -2.494764 1.053257 Methylamine-30water-NPT-pos-1_01592 FINAL SINGLE POINT ENERGY -95.736976262280 Magnitude (Debye) : 1.33654 N -0.981936 -3.070911 1.891672 H -1.824623 -2.557014 2.021577 H -0.925331 -3.671787 1.090869 C 0.045356 -2.045611 1.723213 H -0.387433 -1.151386 1.227072 H 0.555812 -1.818105 2.707899 H 0.831313 -2.504356 1.074461 Methylamine-30water-NPT-pos-1_01593 FINAL SINGLE POINT ENERGY -95.737433908502 Magnitude (Debye) : 1.36493 N -0.982680 -3.069894 1.899532 H -1.828289 -2.555491 2.024505 H -0.922160 -3.666223 1.090130 C 0.043745 -2.041031 1.729047 H -0.372151 -1.152548 1.235835 H 0.531680 -1.813408 2.730096 H 0.812011 -2.508156 1.099561 Methylamine-30water-NPT-pos-1_01594 FINAL SINGLE POINT ENERGY -95.738271137694 Magnitude (Debye) : 1.39834 N -0.982775 -3.068565 1.907952 H -1.841361 -2.554555 2.021639 H -0.923000 -3.658282 1.088085 C 0.042994 -2.036775 1.735210 H -0.354432 -1.154681 1.246760 H 0.502397 -1.808811 2.739397 H 0.792771 -2.507799 1.125646 Methylamine-30water-NPT-pos-1_01595 FINAL SINGLE POINT ENERGY -95.738859632887 Magnitude (Debye) : 1.43144 N -0.982565 -3.066905 1.916825 H -1.860241 -2.555858 2.012886 H -0.927998 -3.647583 1.086141 C 0.042726 -2.032954 1.742132 H -0.336639 -1.154709 1.257680 H 0.470025 -1.803969 2.737222 H 0.779350 -2.506005 1.148930 Methylamine-30water-NPT-pos-1_01596 FINAL SINGLE POINT ENERGY -95.739239526953 Magnitude (Debye) : 1.46113 N -0.982478 -3.064888 1.926051 H -1.880123 -2.561333 1.998675 H -0.936922 -3.634167 1.085203 C 0.042495 -2.029686 1.749959 H -0.320931 -1.149977 1.266416 H 0.437738 -1.797983 2.728172 H 0.776671 -2.505455 1.166184 Methylamine-30water-NPT-pos-1_01597 FINAL SINGLE POINT ENERGY -95.739714593083 Magnitude (Debye) : 1.48659 N -0.982886 -3.062504 1.935509 H -1.896788 -2.572114 1.980164 H -0.949090 -3.618597 1.085554 C 0.041940 -2.027109 1.758376 H -0.308614 -1.139567 1.271515 H 0.409416 -1.789440 2.719473 H 0.786535 -2.507234 1.176478 Methylamine-30water-NPT-pos-1_01598 FINAL SINGLE POINT ENERGY -95.740396578186 Magnitude (Debye) : 1.50908 N -0.984017 -3.059764 1.945046 H -1.907745 -2.587953 1.959132 H -0.963387 -3.601912 1.086949 C 0.040922 -2.025339 1.766661 H -0.299857 -1.124955 1.272726 H 0.388722 -1.776784 2.718856 H 0.806681 -2.510104 1.181841 Methylamine-30water-NPT-pos-1_01599 FINAL SINGLE POINT ENERGY -95.741148699815 Magnitude (Debye) : 1.53144 N -0.985918 -3.056700 1.954481 H -1.912714 -2.607119 1.937652 H -0.978369 -3.585472 1.088879 C 0.039556 -2.024369 1.774099 H -0.293952 -1.109475 1.270912 H 0.377680 -1.759200 2.730631 H 0.832122 -2.511390 1.186115 Methylamine-30water-NPT-pos-1_01600 FINAL SINGLE POINT ENERGY -95.741308999691 Magnitude (Debye) : 1.55672 N -0.988464 -3.053370 1.963616 H -1.913555 -2.626669 1.917735 H -0.992404 -3.570704 1.090903 C 0.038148 -2.023986 1.780417 H -0.289868 -1.097014 1.267539 H 0.375778 -1.737488 2.752751 H 0.857396 -2.508475 1.193165 Methylamine-30water-NPT-pos-1_01601 FINAL SINGLE POINT ENERGY -95.740519830856 Magnitude (Debye) : 1.58577 N -0.991420 -3.049872 1.972266 H -1.913583 -2.643088 1.901040 H -1.003865 -3.558861 1.092925 C 0.037076 -2.023825 1.785833 H -0.286736 -1.090788 1.264068 H 0.380559 -1.713944 2.778176 H 0.878173 -2.499813 1.205695 Methylamine-30water-NPT-pos-1_01602 FINAL SINGLE POINT ENERGY -95.739530244210 Magnitude (Debye) : 1.61578 N -0.994543 -3.046323 1.980278 H -1.916145 -2.653213 1.888733 H -1.011344 -3.550826 1.095323 C 0.036648 -2.023493 1.790806 H -0.284109 -1.092610 1.261517 H 0.388998 -1.691348 2.798958 H 0.891966 -2.485251 1.224805 Methylamine-30water-NPT-pos-1_01603 FINAL SINGLE POINT ENERGY -95.739335830423 Magnitude (Debye) : 1.64138 N -0.997699 -3.042826 1.987542 H -1.922877 -2.655174 1.881539 H -1.013886 -3.547021 1.098883 C 0.037010 -2.022681 1.795822 H -0.282046 -1.102579 1.260205 H 0.398471 -1.671992 2.809319 H 0.898412 -2.466021 1.249941 Methylamine-30water-NPT-pos-1_01604 FINAL SINGLE POINT ENERGY -95.739948099772 Magnitude (Debye) : 1.65706 N -1.000913 -3.039443 1.993992 H -1.932738 -2.648863 1.879907 H -1.011156 -3.547432 1.104579 C 0.038112 -2.021224 1.801304 H -0.281095 -1.119084 1.259640 H 0.407108 -1.657188 2.806811 H 0.899334 -2.444598 1.279018 Methylamine-30water-NPT-pos-1_01605 FINAL SINGLE POINT ENERGY -95.740566739991 Magnitude (Debye) : 1.65932 N -1.004321 -3.036187 1.999616 H -1.942577 -2.635688 1.884057 H -1.003488 -3.551710 1.113260 C 0.039708 -2.019110 1.807575 H -0.282177 -1.139094 1.258556 H 0.413869 -1.647053 2.792443 H 0.898483 -2.424368 1.308727 Methylamine-30water-NPT-pos-1_01606 FINAL SINGLE POINT ENERGY -95.740649140438 Magnitude (Debye) : 1.64733 N -1.008053 -3.033032 2.004468 H -1.948724 -2.617863 1.893853 H -0.991787 -3.559314 1.125391 C 0.041416 -2.016471 1.814773 H -0.286332 -1.158881 1.255187 H 0.418595 -1.640430 2.770469 H 0.900515 -2.408958 1.335258 Methylamine-30water-NPT-pos-1_01607 FINAL SINGLE POINT ENERGY -95.740409608690 Magnitude (Debye) : 1.62222 N -1.012141 -3.029917 2.008668 H -1.948495 -2.597668 1.908672 H -0.977358 -3.569671 1.140930 C 0.042849 -2.013556 1.822733 H -0.294266 -1.175201 1.247888 H 0.422056 -1.634940 2.747784 H 0.908952 -2.401150 1.355537 Methylamine-30water-NPT-pos-1_01608 FINAL SINGLE POINT ENERGY -95.740332448428 Magnitude (Debye) : 1.58637 N -1.016466 -3.026753 2.012385 H -1.941055 -2.576891 1.927352 H -0.961717 -3.582251 1.159356 C 0.043776 -2.010669 1.830919 H -0.305827 -1.186526 1.235964 H 0.425709 -1.627456 2.732351 H 0.924020 -2.401834 1.368435 Methylamine-30water-NPT-pos-1_01609 FINAL SINGLE POINT ENERGY -95.740550333815 Magnitude (Debye) : 1.54336 N -1.020764 -3.023445 2.015819 H -1.927677 -2.556510 1.948273 H -0.946434 -3.596590 1.179851 C 0.044217 -2.008054 1.838608 H -0.319757 -1.193503 1.220216 H 0.430788 -1.615309 2.730177 H 0.942275 -2.409810 1.375037 Methylamine-30water-NPT-pos-1_01610 FINAL SINGLE POINT ENERGY -95.740548009572 Magnitude (Debye) : 1.49827 N -1.024663 -3.019925 2.019184 H -1.911459 -2.536626 1.969566 H -0.932994 -3.612242 1.201551 C 0.044419 -2.005781 1.845249 H -0.333945 -1.198314 1.202786 H 0.437049 -1.597799 2.742115 H 0.958389 -2.422564 1.377805 Methylamine-30water-NPT-pos-1_01611 FINAL SINGLE POINT ENERGY -95.739700137006 Magnitude (Debye) : 1.45702 N -1.027765 -3.016171 2.022687 H -1.896413 -2.516755 1.989389 H -0.922711 -3.628703 1.223748 C 0.044755 -2.003730 1.850675 H -0.346036 -1.203460 1.186384 H 0.442471 -1.576670 2.763440 H 0.967441 -2.437305 1.379455 Methylamine-30water-NPT-pos-1_01612 FINAL SINGLE POINT ENERGY -95.738345559239 Magnitude (Debye) : 1.42449 N -1.029763 -3.012182 2.026518 H -1.885972 -2.496539 2.006201 H -0.916667 -3.645359 1.245959 C 0.045555 -2.001710 1.855016 H -0.354007 -1.210786 1.173444 H 0.444358 -1.555053 2.786735 H 0.966354 -2.451709 1.382177 Methylamine-30water-NPT-pos-1_01613 FINAL SINGLE POINT ENERGY -95.737457562883 Magnitude (Debye) : 1.40290 N -1.030542 -3.007940 2.030846 H -1.881543 -2.476580 2.018922 H -0.915658 -3.661510 1.267869 C 0.046984 -1.999582 1.858519 H -0.356547 -1.220988 1.165517 H 0.440633 -1.536037 2.805171 H 0.954439 -2.464329 1.387248 Methylamine-30water-NPT-pos-1_01614 FINAL SINGLE POINT ENERGY -95.737529479844 Magnitude (Debye) : 1.39157 N -1.030204 -3.003383 2.035817 H -1.882128 -2.458723 2.026954 H -0.920119 -3.676442 1.289227 C 0.048996 -1.997315 1.861445 H -0.353235 -1.233481 1.162945 H 0.430425 -1.521812 2.814273 H 0.933467 -2.474808 1.394863 Methylamine-30water-NPT-pos-1_01615 FINAL SINGLE POINT ENERGY -95.738221234679 Magnitude (Debye) : 1.38788 N -1.028998 -2.998428 2.041553 H -1.885257 -2.445470 2.030156 H -0.930067 -3.689498 1.309801 C 0.051343 -1.994980 1.864040 H -0.344575 -1.246498 1.164761 H 0.414095 -1.513344 2.812449 H 0.907479 -2.483975 1.404115 Methylamine-30water-NPT-pos-1_01616 FINAL SINGLE POINT ENERGY -95.738880142959 Magnitude (Debye) : 1.38849 N -1.027218 -2.993010 2.048129 H -1.888407 -2.438953 2.028802 H -0.945055 -3.700135 1.329390 C 0.053632 -1.992726 1.866489 H -0.331888 -1.257391 1.168805 H 0.393076 -1.510282 2.801043 H 0.882136 -2.493707 1.413201 Methylamine-30water-NPT-pos-1_01617 FINAL SINGLE POINT ENERGY -95.739227918599 Magnitude (Debye) : 1.39031 N -1.025120 -2.987120 2.055568 H -1.890058 -2.440099 2.023475 H -0.964185 -3.707948 1.347848 C 0.055429 -1.990773 1.868836 H -0.316960 -1.263261 1.172181 H 0.369710 -1.510917 2.784197 H 0.863266 -2.506266 1.420074 Methylamine-30water-NPT-pos-1_01618 FINAL SINGLE POINT ENERGY -95.739511683919 Magnitude (Debye) : 1.39134 N -1.022885 -2.980815 2.063829 H -1.890148 -2.448265 2.014925 H -0.986167 -3.712708 1.365094 C 0.056402 -1.989409 1.870848 H -0.301458 -1.261928 1.172164 H 0.346982 -1.512365 2.768259 H 0.854719 -2.523008 1.423548 Methylamine-30water-NPT-pos-1_01619 FINAL SINGLE POINT ENERGY -95.740122694334 Magnitude (Debye) : 1.39153 N -1.020611 -2.974215 2.072823 H -1.890009 -2.461355 2.003931 H -1.009392 -3.714413 1.381104 C 0.056446 -1.988959 1.872007 H -0.286317 -1.252955 1.167298 H 0.327913 -1.511358 2.760027 H 0.856781 -2.543207 1.424190 Methylamine-30water-NPT-pos-1_01620 FINAL SINGLE POINT ENERGY -95.741059954397 Magnitude (Debye) : 1.39321 N -1.018350 -2.967481 2.082435 H -1.891748 -2.476399 1.991223 H -1.032058 -3.713331 1.395893 C 0.055713 -1.989628 1.871749 H -0.271514 -1.238060 1.158037 H 0.314577 -1.505865 2.763570 H 0.866514 -2.564092 1.424156 Methylamine-30water-NPT-pos-1_01621 FINAL SINGLE POINT ENERGY -95.741660542009 Magnitude (Debye) : 1.40010 N -1.016175 -2.960771 2.092536 H -1.897106 -2.490459 1.977517 H -1.052319 -3.710005 1.409487 C 0.054536 -1.991342 1.869801 H -0.256386 -1.220553 1.146440 H 0.307405 -1.496504 2.777584 H 0.879596 -2.582077 1.426124 Methylamine-30water-NPT-pos-1_01622 FINAL SINGLE POINT ENERGY -95.741320705246 Magnitude (Debye) : 1.41493 N -1.014251 -2.954201 2.102993 H -1.906258 -2.501507 1.963665 H -1.068464 -3.705182 1.421928 C 0.053306 -1.993764 1.866297 H -0.240203 -1.204223 1.135200 H 0.305490 -1.486221 2.796136 H 0.892075 -2.594128 1.432255 Methylamine-30water-NPT-pos-1_01623 FINAL SINGLE POINT ENERGY -95.740390817795 Magnitude (Debye) : 1.43703 N -1.012849 -2.947837 2.113661 H -1.917403 -2.508737 1.950789 H -1.079092 -3.699687 1.433298 C 0.052361 -1.996460 1.861623 H -0.222595 -1.192307 1.126654 H 0.307472 -1.478551 2.811991 H 0.901329 -2.598540 1.443662 Methylamine-30water-NPT-pos-1_01624 FINAL SINGLE POINT ENERGY -95.739831616949 Magnitude (Debye) : 1.46228 N -1.012277 -2.941707 2.124384 H -1.927529 -2.512249 1.940219 H -1.083239 -3.694292 1.443775 C 0.051918 -1.999037 1.856240 H -0.203739 -1.186856 1.122149 H 0.312168 -1.476122 2.819467 H 0.906409 -2.595201 1.460281 Methylamine-30water-NPT-pos-1_01625 FINAL SINGLE POINT ENERGY -95.740186953484 Magnitude (Debye) : 1.48529 N -1.012789 -2.935834 2.134996 H -1.933728 -2.512479 1.933202 H -1.080461 -3.689615 1.453685 C 0.052053 -2.001219 1.850597 H -0.184365 -1.188458 1.121740 H 0.318767 -1.480036 2.815650 H 0.908104 -2.585585 1.480946 Methylamine-30water-NPT-pos-1_01626 FINAL SINGLE POINT ENERGY -95.741115930153 Magnitude (Debye) : 1.50183 N -1.014500 -2.930249 2.145342 H -1.934255 -2.509754 1.930551 H -1.070869 -3.686062 1.463512 C 0.052717 -2.002849 1.845101 H -0.165675 -1.196187 1.124119 H 0.326823 -1.489766 2.800600 H 0.908773 -2.572541 1.503581 Methylamine-30water-NPT-pos-1_01627 FINAL SINGLE POINT ENERGY -95.741759312932 Magnitude (Debye) : 1.50994 N -1.017358 -2.924980 2.155273 H -1.929043 -2.504064 1.932364 H -1.055137 -3.683807 1.473870 C 0.053759 -2.003910 1.840064 H -0.149173 -1.207777 1.126759 H 0.336259 -1.503221 2.777183 H 0.911740 -2.559780 1.525567 Methylamine-30water-NPT-pos-1_01628 FINAL SINGLE POINT ENERGY -95.741609068112 Magnitude (Debye) : 1.50974 N -1.021135 -2.920063 2.164670 H -1.919748 -2.495034 1.937912 H -1.034490 -3.682818 1.485446 C 0.055010 -2.004550 1.835642 H -0.136408 -1.220167 1.126402 H 0.347429 -1.516958 2.750683 H 0.920007 -2.550902 1.544357 Methylamine-30water-NPT-pos-1_01629 FINAL SINGLE POINT ENERGY -95.741007415581 Magnitude (Debye) : 1.50267 N -1.025472 -2.915531 2.173460 H -1.909294 -2.482079 1.945748 H -1.010646 -3.682936 1.498911 C 0.056387 -2.005080 1.831789 H -0.128599 -1.230527 1.120022 H 0.361050 -1.526780 2.727716 H 0.934581 -2.548191 1.558147 Methylamine-30water-NPT-pos-1_01630 FINAL SINGLE POINT ENERGY -95.740734795690 Magnitude (Debye) : 1.49098 N -1.029953 -2.911390 2.181612 H -1.900838 -2.464784 1.954077 H -0.985690 -3.683982 1.514794 C 0.057978 -2.005840 1.828317 H -0.126269 -1.237499 1.106078 H 0.377757 -1.528999 2.713907 H 0.953547 -2.551901 1.566232 Methylamine-30water-NPT-pos-1_01631 FINAL SINGLE POINT ENERGY -95.740882664118 Magnitude (Debye) : 1.47766 N -1.034222 -2.907591 2.189132 H -1.896379 -2.443497 1.961311 H -0.961857 -3.685877 1.533345 C 0.060039 -2.007011 1.825077 H -0.129078 -1.241888 1.085337 H 0.397290 -1.522003 2.711060 H 0.972759 -2.560563 1.568867 Methylamine-30water-NPT-pos-1_01632 FINAL SINGLE POINT ENERGY -95.740655562831 Magnitude (Debye) : 1.46600 N -1.038070 -2.903989 2.196049 H -1.895783 -2.419784 1.966540 H -0.941278 -3.688741 1.554411 C 0.062907 -2.008518 1.822086 H -0.135954 -1.246199 1.060632 H 0.418044 -1.506913 2.716174 H 0.987545 -2.571934 1.566875 Methylamine-30water-NPT-pos-1_01633 FINAL SINGLE POINT ENERGY -95.739639428657 Magnitude (Debye) : 1.45846 N -1.041425 -2.900355 2.202406 H -1.897021 -2.396299 1.969635 H -0.925740 -3.692892 1.577454 C 0.066865 -2.010119 1.819492 H -0.145440 -1.253415 1.035719 H 0.437580 -1.486741 2.723354 H 0.994229 -2.583897 1.561263 Methylamine-30water-NPT-pos-1_01634 FINAL SINGLE POINT ENERGY -95.738536936775 Magnitude (Debye) : 1.45585 N -1.044291 -2.896432 2.208262 H -1.897387 -2.376039 1.970992 H -0.916535 -3.698735 1.601714 C 0.072034 -2.011551 1.817454 H -0.156056 -1.265878 1.014051 H 0.453563 -1.464958 2.726636 H 0.990965 -2.595011 1.552958 Methylamine-30water-NPT-pos-1_01635 FINAL SINGLE POINT ENERGY -95.738355988358 Magnitude (Debye) : 1.45762 N -1.046659 -2.891996 2.213685 H -1.894810 -2.361435 1.971117 H -0.914393 -3.706538 1.626457 C 0.078328 -2.012622 1.816071 H -0.166572 -1.284681 0.997966 H 0.464405 -1.444489 2.721739 H 0.978004 -2.604798 1.542624 Methylamine-30water-NPT-pos-1_01636 FINAL SINGLE POINT ENERGY -95.739384122562 Magnitude (Debye) : 1.46273 N -1.048470 -2.886909 2.218740 H -1.888659 -2.353675 1.970276 H -0.919501 -3.716203 1.651202 C 0.085462 -2.013229 1.815364 H -0.176177 -1.309512 0.988292 H 0.469484 -1.427233 2.706659 H 0.957616 -2.613843 1.530556 Methylamine-30water-NPT-pos-1_01637 FINAL SINGLE POINT ENERGY -95.740883781249 Magnitude (Debye) : 1.47020 N -1.049596 -2.881151 2.223496 H -1.880014 -2.352433 1.968288 H -0.931537 -3.727144 1.675844 C 0.092995 -2.013369 1.815277 H -0.184591 -1.338744 0.984253 H 0.469194 -1.413849 2.681801 H 0.933668 -2.623703 1.516670 Methylamine-30water-NPT-pos-1_01638 FINAL SINGLE POINT ENERGY -95.741731570261 Magnitude (Debye) : 1.47889 N -1.049874 -2.874818 2.228043 H -1.871419 -2.355988 1.964501 H -0.949712 -3.738362 1.700604 C 0.100410 -2.013182 1.815668 H -0.192088 -1.369715 0.983597 H 0.464974 -1.403569 2.649975 H 0.910683 -2.636431 1.500699 Methylamine-30water-NPT-pos-1_01639 FINAL SINGLE POINT ENERGY -95.741397544642 Magnitude (Debye) : 1.48699 N -1.049160 -2.868086 2.232504 H -1.866037 -2.361824 1.958007 H -0.972786 -3.748696 1.725861 C 0.107224 -2.013011 1.816275 H -0.199380 -1.399254 0.983048 H 0.459255 -1.394134 2.616155 H 0.892395 -2.653601 1.482624 Methylamine-30water-NPT-pos-1_01640 FINAL SINGLE POINT ENERGY -95.740364819802 Magnitude (Debye) : 1.49228 N -1.047430 -2.861130 2.237019 H -1.866180 -2.367666 1.948147 H -0.999134 -3.757155 1.751937 C 0.113105 -2.013399 1.816688 H -0.207273 -1.424479 0.979257 H 0.455083 -1.382238 2.586451 H 0.880428 -2.675217 1.463202 Methylamine-30water-NPT-pos-1_01641 FINAL SINGLE POINT ENERGY -95.739512500991 Magnitude (Debye) : 1.49328 N -1.044857 -2.854053 2.241712 H -1.871879 -2.372435 1.935094 H -1.026859 -3.763181 1.778932 C 0.117912 -2.014937 1.816424 H -0.216139 -1.443662 0.970098 H 0.455150 -1.365018 2.565866 H 0.874073 -2.699324 1.444147 Methylamine-30water-NPT-pos-1_01642 FINAL SINGLE POINT ENERGY -95.738932106776 Magnitude (Debye) : 1.49045 N -1.041801 -2.846856 2.246657 H -1.880620 -2.376408 1.920075 H -1.053935 -3.766723 1.806656 C 0.121683 -2.017975 1.815093 H -0.225484 -1.456695 0.955637 H 0.460577 -1.342213 2.555704 H 0.871261 -2.722721 1.427723 Methylamine-30water-NPT-pos-1_01643 FINAL SINGLE POINT ENERGY -95.737951969357 Magnitude (Debye) : 1.48622 N -1.038702 -2.839485 2.251881 H -1.888544 -2.380501 1.905032 H -1.078369 -3.768160 1.834703 C 0.124561 -2.022465 1.812515 H -0.233970 -1.464830 0.938027 H 0.470493 -1.317050 2.552984 H 0.869836 -2.742169 1.416050 Methylamine-30water-NPT-pos-1_01644 FINAL SINGLE POINT ENERGY -95.736517058837 Magnitude (Debye) : 1.48342 N -1.035951 -2.831893 2.257379 H -1.892128 -2.385383 1.891950 H -1.098338 -3.768130 1.862584 C 0.126705 -2.028049 1.808681 H -0.239876 -1.469952 0.920450 H 0.482805 -1.294769 2.552509 H 0.868375 -2.755367 1.410538 Methylamine-30water-NPT-pos-1_01645 FINAL SINGLE POINT ENERGY -95.735503531394 Magnitude (Debye) : 1.48357 N -1.033797 -2.824064 2.263133 H -1.889393 -2.390947 1.882246 H -1.112311 -3.767316 1.889879 C 0.128224 -2.034248 1.803660 H -0.241674 -1.473878 0.905882 H 0.495281 -1.280329 2.549415 H 0.866512 -2.761440 1.411622 Methylamine-30water-NPT-pos-1_01646 FINAL SINGLE POINT ENERGY -95.735727152776 Magnitude (Debye) : 1.48616 N -1.032311 -2.816034 2.269124 H -1.880454 -2.396199 1.876387 H -1.119146 -3.766268 1.916322 C 0.129150 -2.040591 1.797562 H -0.238437 -1.477939 0.896256 H 0.506212 -1.276954 2.540576 H 0.864962 -2.761082 1.418722 Methylamine-30water-NPT-pos-1_01647 FINAL SINGLE POINT ENERGY -95.737154366334 Magnitude (Debye) : 1.48919 N -1.031399 -2.807895 2.275363 H -1.867508 -2.399458 1.873756 H -1.118186 -3.765288 1.941808 C 0.129458 -2.046694 1.790531 H -0.230030 -1.482806 0.892086 H 0.514663 -1.285631 2.524987 H 0.865350 -2.756423 1.430393 Methylamine-30water-NPT-pos-1_01648 FINAL SINGLE POINT ENERGY -95.739069481184 Magnitude (Debye) : 1.49026 N -1.030850 -2.799784 2.281899 H -1.854225 -2.398819 1.872856 H -1.109330 -3.764379 1.966339 C 0.129091 -2.052322 1.782738 H -0.217128 -1.488447 0.892375 H 0.520581 -1.305016 2.503777 H 0.869763 -2.750552 1.444665 Methylamine-30water-NPT-pos-1_01649 FINAL SINGLE POINT ENERGY -95.740659169876 Magnitude (Debye) : 1.48741 N -1.030425 -2.791855 2.288800 H -1.844393 -2.392879 1.871944 H -1.093099 -3.763295 1.989941 C 0.128015 -2.057461 1.774344 H -0.201103 -1.494172 0.894731 H 0.524885 -1.331528 2.480089 H 0.879890 -2.746609 1.459552 Methylamine-30water-NPT-pos-1_01650 FINAL SINGLE POINT ENERGY -95.741461177037 Magnitude (Debye) : 1.47971 N -1.029980 -2.784229 2.296095 H -1.840160 -2.381565 1.869970 H -1.070632 -3.761641 2.012600 C 0.126281 -2.062382 1.765460 H -0.183754 -1.498826 0.895801 H 0.529415 -1.359802 2.458657 H 0.895948 -2.746673 1.473588 Methylamine-30water-NPT-pos-1_01651 FINAL SINGLE POINT ENERGY -95.741587665431 Magnitude (Debye) : 1.46777 N -1.029526 -2.776947 2.303735 H -1.840975 -2.366515 1.867253 H -1.043603 -3.759023 2.034207 C 0.124076 -2.067552 1.756147 H -0.166859 -1.501223 0.892171 H 0.536418 -1.383990 2.444549 H 0.916069 -2.751085 1.486042 Methylamine-30water-NPT-pos-1_01652 FINAL SINGLE POINT ENERGY -95.741485396295 Magnitude (Debye) : 1.45413 N -1.029188 -2.769975 2.311583 H -1.844177 -2.350619 1.865288 H -1.014049 -3.755185 2.054586 C 0.121742 -2.073372 1.746495 H -0.151668 -1.500803 0.881653 H 0.547355 -1.400002 2.440919 H 0.936704 -2.758685 1.496722 Methylamine-30water-NPT-pos-1_01653 FINAL SINGLE POINT ENERGY -95.741111300736 Magnitude (Debye) : 1.44282 N -1.029081 -2.763241 2.319462 H -1.846618 -2.336987 1.865900 H -0.984155 -3.750079 2.073549 C 0.119738 -2.079906 1.736709 H -0.138588 -1.498167 0.864328 H 0.561718 -1.407313 2.447064 H 0.953800 -2.767669 1.505600 Methylamine-30water-NPT-pos-1_01654 FINAL SINGLE POINT ENERGY -95.740068683188 Magnitude (Debye) : 1.43744 N -1.029215 -2.756669 2.327193 H -1.846121 -2.328006 1.870387 H -0.956042 -3.743852 2.090967 C 0.118548 -2.086826 1.727087 H -0.127297 -1.495063 0.842551 H 0.577078 -1.408577 2.458679 H 0.963969 -2.776430 1.512548 Methylamine-30water-NPT-pos-1_01655 FINAL SINGLE POINT ENERGY -95.738480687333 Magnitude (Debye) : 1.43914 N -1.029460 -2.750210 2.334623 H -1.842235 -2.324824 1.879020 H -0.931585 -3.736783 2.106812 C 0.118546 -2.093591 1.717917 H -0.117161 -1.493791 0.819925 H 0.590351 -1.407586 2.470052 H 0.965260 -2.784116 1.517254 Methylamine-30water-NPT-pos-1_01656 FINAL SINGLE POINT ENERGY -95.737032513507 Magnitude (Debye) : 1.44613 N -1.029553 -2.743864 2.341659 H -1.836409 -2.327212 1.890907 H -0.912308 -3.729263 2.121171 C 0.119903 -2.099639 1.709426 H -0.107651 -1.496424 0.799966 H 0.599049 -1.407526 2.476159 H 0.957501 -2.790889 1.519243 Methylamine-30water-NPT-pos-1_01657 FINAL SINGLE POINT ENERGY -95.736353617563 Magnitude (Debye) : 1.45517 N -1.029145 -2.737684 2.348281 H -1.831654 -2.333769 1.904187 H -0.899295 -3.721784 2.134222 C 0.122566 -2.104508 1.701769 H -0.098594 -1.504250 0.785144 H 0.601884 -1.410254 2.473696 H 0.942314 -2.797998 1.517955 Methylamine-30water-NPT-pos-1_01658 FINAL SINGLE POINT ENERGY -95.736764329969 Magnitude (Debye) : 1.46385 N -1.027900 -2.731758 2.354527 H -1.831524 -2.342506 1.916606 H -0.893137 -3.714954 2.146171 C 0.126289 -2.107896 1.695051 H -0.090243 -1.517514 0.776380 H 0.598909 -1.416171 2.461394 H 0.922759 -2.807591 1.512844 Methylamine-30water-NPT-pos-1_01659 FINAL SINGLE POINT ENERGY -95.738126532297 Magnitude (Debye) : 1.47177 N -1.025624 -2.726162 2.360455 H -1.838383 -2.351768 1.926478 H -0.893914 -3.709452 2.157187 C 0.130705 -2.109727 1.689334 H -0.083272 -1.535388 0.772896 H 0.591513 -1.424248 2.440084 H 0.902447 -2.822105 1.503545 Methylamine-30water-NPT-pos-1_01660 FINAL SINGLE POINT ENERGY -95.739656550689 Magnitude (Debye) : 1.48005 N -1.022386 -2.720924 2.366086 H -1.851822 -2.360974 1.933516 H -0.901233 -3.705880 2.167370 C 0.135432 -2.110234 1.684609 H -0.078700 -1.556143 0.772325 H 0.582361 -1.432047 2.412675 H 0.884211 -2.843157 1.490112 Methylamine-30water-NPT-pos-1_01661 FINAL SINGLE POINT ENERGY -95.740411356984 Magnitude (Debye) : 1.48972 N -1.018503 -2.716037 2.371385 H -1.868557 -2.370535 1.938818 H -0.914309 -3.704510 2.176776 C 0.140170 -2.109997 1.680756 H -0.077728 -1.577530 0.771225 H 0.575149 -1.435940 2.383805 H 0.868985 -2.870384 1.473237 Methylamine-30water-NPT-pos-1_01662 FINAL SINGLE POINT ENERGY -95.740425938694 Magnitude (Debye) : 1.50068 N -1.014406 -2.711498 2.376295 H -1.883990 -2.381057 1.944038 H -0.932032 -3.705050 2.185474 C 0.144730 -2.109829 1.677540 H -0.081448 -1.597439 0.766161 H 0.573818 -1.432028 2.358613 H 0.855774 -2.901127 1.454271 Methylamine-30water-NPT-pos-1_01663 FINAL SINGLE POINT ENERGY -95.740584292573 Magnitude (Debye) : 1.51221 N -1.010483 -2.707341 2.380767 H -1.894084 -2.392572 1.950459 H -0.953011 -3.706611 2.193578 C 0.149033 -2.110454 1.674690 H -0.090440 -1.614625 0.755187 H 0.581088 -1.418096 2.340448 H 0.842692 -2.931290 1.434952 Methylamine-30water-NPT-pos-1_01664 FINAL SINGLE POINT ENERGY -95.740990905382 Magnitude (Debye) : 1.52411 N -1.006973 -2.703621 2.384775 H -1.896602 -2.404217 1.958480 H -0.975605 -3.707951 2.201222 C 0.153093 -2.112188 1.671996 H -0.104438 -1.629096 0.738907 H 0.597095 -1.395527 2.328917 H 0.828177 -2.956743 1.416975 Methylamine-30water-NPT-pos-1_01665 FINAL SINGLE POINT ENERGY -95.740816437191 Magnitude (Debye) : 1.53649 N -1.003925 -2.700397 2.388336 H -1.891610 -2.414287 1.967505 H -0.998007 -3.707911 2.208517 C 0.156961 -2.114880 1.669332 H -0.122318 -1.641845 0.720274 H 0.619415 -1.369162 2.320325 H 0.811716 -2.974470 1.401645 Methylamine-30water-NPT-pos-1_01666 FINAL SINGLE POINT ENERGY -95.739683947871 Magnitude (Debye) : 1.54892 N -1.001207 -2.697708 2.391514 H -1.881381 -2.420509 1.976107 H -1.018398 -3.705827 2.215494 C 0.160643 -2.118098 1.666599 H -0.142422 -1.654169 0.703276 H 0.644419 -1.345108 2.310012 H 0.794035 -2.983211 1.389669 Methylamine-30water-NPT-pos-1_01667 FINAL SINGLE POINT ENERGY -95.738237742495 Magnitude (Debye) : 1.56035 N -0.998563 -2.695556 2.394408 H -1.869651 -2.420477 1.982439 H -1.035161 -3.701779 2.222066 C 0.164037 -2.121351 1.663698 H -0.163010 -1.667050 0.691488 H 0.668651 -1.328549 2.294376 H 0.777001 -2.983680 1.381068 Methylamine-30water-NPT-pos-1_01668 FINAL SINGLE POINT ENERGY -95.737510104464 Magnitude (Debye) : 1.56994 N -0.995731 -2.693893 2.397136 H -1.860062 -2.412311 1.984958 H -1.047116 -3.696576 2.227997 C 0.166945 -2.124221 1.660563 H -0.182628 -1.680856 0.687137 H 0.689586 -1.322645 2.271688 H 0.763322 -2.978432 1.375212 Methylamine-30water-NPT-pos-1_01669 FINAL SINGLE POINT ENERGY -95.737971859016 Magnitude (Debye) : 1.57742 N -0.992583 -2.692616 2.399789 H -1.854252 -2.395373 1.983237 H -1.053705 -3.691471 2.232903 C 0.169110 -2.126447 1.657173 H -0.200337 -1.695301 0.690724 H 0.705935 -1.328206 2.242186 H 0.755988 -2.971236 1.370991 Methylamine-30water-NPT-pos-1_01670 FINAL SINGLE POINT ENERGY -95.739077310380 Magnitude (Debye) : 1.58281 N -0.989205 -2.691567 2.402400 H -1.850899 -2.370688 1.978342 H -1.055046 -3.687675 2.236283 C 0.170296 -2.128011 1.653534 H -0.215826 -1.709539 0.700975 H 0.717816 -1.343618 2.207938 H 0.757366 -2.965815 1.367195 Methylamine-30water-NPT-pos-1_01671 FINAL SINGLE POINT ENERGY -95.739662347466 Magnitude (Debye) : 1.58578 N -0.985825 -2.690569 2.404946 H -1.846620 -2.340706 1.972383 H -1.051838 -3.685844 2.237603 C 0.170352 -2.129229 1.649630 H -0.229429 -1.722314 0.715023 H 0.726866 -1.364920 2.172608 H 0.768154 -2.964288 1.363001 Methylamine-30water-NPT-pos-1_01672 FINAL SINGLE POINT ENERGY -95.739094694751 Magnitude (Debye) : 1.58573 N -0.982676 -2.689461 2.407369 H -1.837890 -2.308537 1.967611 H -1.045174 -3.685754 2.236418 C 0.169260 -2.130740 1.645392 H -0.241993 -1.732185 0.728886 H 0.736055 -1.386342 2.140882 H 0.786824 -2.966286 1.358257 Methylamine-30water-NPT-pos-1_01673 FINAL SINGLE POINT ENERGY -95.738030725668 Magnitude (Debye) : 1.58274 N -0.979878 -2.688134 2.409605 H -1.822607 -2.277131 1.965696 H -1.036361 -3.686341 2.232459 C 0.167148 -2.133287 1.640726 H -0.254507 -1.737862 0.738436 H 0.748635 -1.401981 2.117184 H 0.810029 -2.969462 1.353327 Methylamine-30water-NPT-pos-1_01674 FINAL SINGLE POINT ENERGY -95.737527926883 Magnitude (Debye) : 1.57833 N -0.977384 -2.686549 2.411598 H -1.800792 -2.248674 1.967406 H -1.026791 -3.686102 2.225664 C 0.164318 -2.137361 1.635589 H -0.267492 -1.738645 0.740780 H 0.766110 -1.408474 2.103865 H 0.833713 -2.970884 1.348695 Methylamine-30water-NPT-pos-1_01675 FINAL SINGLE POINT ENERGY -95.737385593915 Magnitude (Debye) : 1.57507 N -0.974978 -2.684728 2.413324 H -1.774643 -2.224220 1.972579 H -1.017867 -3.683674 2.216134 C 0.161238 -2.142948 1.630015 H -0.280444 -1.734791 0.735420 H 0.786680 -1.406691 2.100173 H 0.854206 -2.968287 1.344641 Methylamine-30water-NPT-pos-1_01676 FINAL SINGLE POINT ENERGY -95.736693216619 Magnitude (Debye) : 1.57519 N -0.972304 -2.682743 2.414788 H -1.748112 -2.203561 1.980283 H -1.010936 -3.678333 2.204059 C 0.158423 -2.149576 1.624063 H -0.291795 -1.727524 0.724325 H 0.805916 -1.400654 2.103067 H 0.868957 -2.960740 1.341103 Methylamine-30water-NPT-pos-1_01677 FINAL SINGLE POINT ENERGY -95.735377719842 Magnitude (Debye) : 1.57928 N -0.968957 -2.680700 2.416029 H -1.725942 -2.185497 1.989224 H -1.007225 -3.670269 2.189647 C 0.156273 -2.156562 1.617772 H -0.299487 -1.718659 0.710876 H 0.818937 -1.395016 2.108937 H 0.876905 -2.948885 1.337660 Methylamine-30water-NPT-pos-1_01678 FINAL SINGLE POINT ENERGY -95.734343262533 Magnitude (Debye) : 1.58617 N -0.964613 -2.678705 2.417098 H -1.712085 -2.168651 1.998457 H -1.007787 -3.660548 2.173067 C 0.154976 -2.163222 1.611186 H -0.301715 -1.710067 0.698498 H 0.822116 -1.393288 2.114831 H 0.878595 -2.934882 1.333570 Methylamine-30water-NPT-pos-1_01679 FINAL SINGLE POINT ENERGY -95.734403603362 Magnitude (Debye) : 1.59401 N -0.959156 -2.676807 2.418001 H -1.708067 -2.152557 2.008087 H -1.013451 -3.650687 2.154464 C 0.154511 -2.168980 1.604380 H -0.297473 -1.703232 0.689676 H 0.813774 -1.397244 2.118922 H 0.876003 -2.922069 1.327860 Methylamine-30water-NPT-pos-1_01680 FINAL SINGLE POINT ENERGY -95.735644535933 Magnitude (Debye) : 1.60187 N -0.952725 -2.674986 2.418670 H -1.712408 -2.138170 2.019372 H -1.024751 -3.641966 2.134032 C 0.154705 -2.173427 1.597461 H -0.286780 -1.698991 0.685481 H 0.794286 -1.406870 2.120602 H 0.871925 -2.914187 1.319543 Methylamine-30water-NPT-pos-1_01681 FINAL SINGLE POINT ENERGY -95.737498093494 Magnitude (Debye) : 1.61003 N -0.945639 -2.673213 2.418971 H -1.721544 -2.127292 2.034027 H -1.041836 -3.634756 2.112182 C 0.155327 -2.176403 1.590526 H -0.270696 -1.697411 0.685408 H 0.766019 -1.420435 2.120490 H 0.868845 -2.914161 1.307997 Methylamine-30water-NPT-pos-1_01682 FINAL SINGLE POINT ENERGY -95.739075113964 Magnitude (Debye) : 1.61907 N -0.938284 -2.671525 2.418741 H -1.731439 -2.121457 2.053358 H -1.064368 -3.628274 2.089667 C 0.156193 -2.178082 1.583612 H -0.251186 -1.697778 0.687446 H 0.733122 -1.434634 2.120400 H 0.867747 -2.922851 1.293397 Methylamine-30water-NPT-pos-1_01683 FINAL SINGLE POINT ENERGY -95.739777466686 Magnitude (Debye) : 1.62846 N -0.931017 -2.670064 2.417833 H -1.738902 -2.121084 2.077814 H -1.091485 -3.620968 2.067532 C 0.157224 -2.178960 1.576685 H -0.230805 -1.698755 0.688444 H 0.700900 -1.445154 2.123006 H 0.867702 -2.938598 1.276898 Methylamine-30water-NPT-pos-1_01684 FINAL SINGLE POINT ENERGY -95.739923279833 Magnitude (Debye) : 1.63595 N -0.924101 -2.669062 2.416145 H -1.742299 -2.125129 2.106996 H -1.121853 -3.611256 2.046882 C 0.158452 -2.179672 1.569685 H -0.212143 -1.698775 0.684996 H 0.674424 -1.448124 2.130810 H 0.866587 -2.957943 1.260350 Methylamine-30water-NPT-pos-1_01685 FINAL SINGLE POINT ENERGY -95.740123086715 Magnitude (Debye) : 1.63837 N -0.917674 -2.668778 2.413625 H -1.741741 -2.131158 2.139928 H -1.153839 -3.598236 2.028582 C 0.160002 -2.180663 1.562601 H -0.197123 -1.696680 0.674803 H 0.656754 -1.442196 2.144455 H 0.862292 -2.976955 1.245743 Methylamine-30water-NPT-pos-1_01686 FINAL SINGLE POINT ENERGY -95.740241664000 Magnitude (Debye) : 1.63282 N -0.911742 -2.669446 2.410276 H -1.738769 -2.135781 2.175462 H -1.185758 -3.582098 2.013009 C 0.162030 -2.181974 1.555505 H -0.186480 -1.692318 0.657861 H 0.648121 -1.429625 2.161703 H 0.853622 -2.992407 1.234697 Methylamine-30water-NPT-pos-1_01687 FINAL SINGLE POINT ENERGY -95.739878791923 Magnitude (Debye) : 1.61740 N -0.906243 -2.671235 2.406158 H -1.735444 -2.135463 2.212686 H -1.216152 -3.564124 1.999937 C 0.164630 -2.183287 1.548516 H -0.179783 -1.686661 0.636603 H 0.646754 -1.415122 2.178233 H 0.840673 -3.002491 1.228139 Methylamine-30water-NPT-pos-1_01688 FINAL SINGLE POINT ENERGY -95.739241999436 Magnitude (Debye) : 1.59162 N -0.901132 -2.674197 2.401366 H -1.732925 -2.127629 2.251204 H -1.244031 -3.546295 1.988579 C 0.167750 -2.184130 1.541742 H -0.175925 -1.681348 0.614861 H 0.650319 -1.403658 2.189464 H 0.824843 -3.007096 1.226174 Methylamine-30water-NPT-pos-1_01689 FINAL SINGLE POINT ENERGY -95.738931824606 Magnitude (Debye) : 1.55690 N -0.896470 -2.678227 2.396006 H -1.730306 -2.111600 2.291068 H -1.268966 -3.530631 1.977795 C 0.171196 -2.184044 1.535266 H -0.173697 -1.678008 0.596454 H 0.656869 -1.398890 2.191974 H 0.808602 -3.007734 1.228098 Methylamine-30water-NPT-pos-1_01690 FINAL SINGLE POINT ENERGY -95.739414404694 Magnitude (Debye) : 1.51690 N -0.892424 -2.683083 2.390181 H -1.724674 -2.088770 2.332337 H -1.290974 -3.518456 1.966420 C 0.174676 -2.182679 1.529137 H -0.172167 -1.677760 0.584160 H 0.665205 -1.402526 2.184126 H 0.795000 -3.007071 1.232585 Methylamine-30water-NPT-pos-1_01691 FINAL SINGLE POINT ENERGY -95.740777218350 Magnitude (Debye) : 1.47671 N -0.889186 -2.688447 2.383977 H -1.712394 -2.061931 2.374645 H -1.310244 -3.509920 1.953601 C 0.177881 -2.179894 1.523357 H -0.170863 -1.680984 0.579205 H 0.674994 -1.414183 2.166247 H 0.786852 -3.007961 1.238068 Methylamine-30water-NPT-pos-1_01692 FINAL SINGLE POINT ENERGY -95.742562031750 Magnitude (Debye) : 1.44098 N -0.886886 -2.694025 2.377476 H -1.690625 -2.034267 2.417127 H -1.326948 -3.503974 1.938996 C 0.180564 -2.175869 1.517861 H -0.169839 -1.687265 0.581083 H 0.686865 -1.431408 2.140638 H 0.785766 -3.012163 1.243239 Methylamine-30water-NPT-pos-1_01693 FINAL SINGLE POINT ENERGY -95.743879288341 Magnitude (Debye) : 1.41160 N -0.885525 -2.699596 2.370751 H -1.658274 -2.008503 2.458661 H -1.341213 -3.498784 1.922755 C 0.182593 -2.171175 1.512519 H -0.169665 -1.695457 0.587602 H 0.702409 -1.449962 2.111332 H 0.791509 -3.019405 1.247368 Methylamine-30water-NPT-pos-1_01694 FINAL SINGLE POINT ENERGY -95.744248845549 Magnitude (Debye) : 1.38678 N -0.884945 -2.705023 2.363859 H -1.616259 -1.986314 2.498245 H -1.353238 -3.492341 1.905314 C 0.183959 -2.166669 1.507195 H -0.171328 -1.703849 0.595222 H 0.723760 -1.464775 2.083194 H 0.802199 -3.027530 1.250220 Methylamine-30water-NPT-pos-1_01695 FINAL SINGLE POINT ENERGY -95.744064712737 Magnitude (Debye) : 1.36237 N -0.884839 -2.710227 2.356838 H -1.567298 -1.968050 2.535340 H -1.363461 -3.483042 1.887126 C 0.184789 -2.163202 1.501842 H -0.175927 -1.710548 0.599932 H 0.752312 -1.471924 2.060158 H 0.815153 -3.033588 1.251731 Methylamine-30water-NPT-pos-1_01696 FINAL SINGLE POINT ENERGY -95.743688398622 Magnitude (Debye) : 1.33486 N -0.884794 -2.715182 2.349722 H -1.515319 -1.952847 2.570022 H -1.372697 -3.470053 1.868455 C 0.185366 -2.161305 1.496577 H -0.184145 -1.714099 0.598678 H 0.787030 -1.470677 2.043453 H 0.827812 -3.035072 1.251727 Methylamine-30water-NPT-pos-1_01697 FINAL SINGLE POINT ENERGY -95.742824012803 Magnitude (Debye) : 1.30366 N -0.884381 -2.719881 2.342563 H -1.464463 -1.939256 2.602834 H -1.382170 -3.453387 1.849268 C 0.186088 -2.161051 1.491578 H -0.195697 -1.714099 0.590765 H 0.823945 -1.463691 2.031463 H 0.838350 -3.030689 1.249809 Methylamine-30water-NPT-pos-1_01698 FINAL SINGLE POINT ENERGY -95.741233818450 Magnitude (Debye) : 1.27152 N -0.883236 -2.724265 2.335440 H -1.417920 -1.926360 2.634317 H -1.393367 -3.433644 1.829275 C 0.187313 -2.162148 1.486927 H -0.209183 -1.711353 0.578196 H 0.857542 -1.455171 2.021275 H 0.845949 -3.020638 1.245359 Methylamine-30water-NPT-pos-1_01699 FINAL SINGLE POINT ENERGY -95.739313365239 Magnitude (Debye) : 1.24375 N -0.881128 -2.728180 2.328452 H -1.377268 -1.914683 2.664440 H -1.407684 -3.411483 1.808159 C 0.189236 -2.164111 1.482535 H -0.222500 -1.707422 0.564654 H 0.882701 -1.448864 2.010331 H 0.850843 -3.006541 1.237592 Methylamine-30water-NPT-pos-1_01700 FINAL SINGLE POINT ENERGY -95.737846110821 Magnitude (Debye) : 1.22684 N -0.877970 -2.731415 2.321694 H -1.342703 -1.906102 2.692394 H -1.425939 -3.387061 1.785950 C 0.191847 -2.166420 1.478195 H -0.233543 -1.703933 0.553936 H 0.895930 -1.447034 1.997229 H 0.854162 -2.991107 1.225648 Methylamine-30water-NPT-pos-1_01701 FINAL SINGLE POINT ENERGY -95.737540485009 Magnitude (Debye) : 1.22687 N -0.873786 -2.733806 2.315221 H -1.313759 -1.902842 2.716959 H -1.448003 -3.359755 1.763334 C 0.194977 -2.168645 1.473667 H -0.240759 -1.702057 0.548777 H 0.895859 -1.450227 1.981908 H 0.857512 -2.977484 1.208768 Methylamine-30water-NPT-pos-1_01702 FINAL SINGLE POINT ENERGY -95.738510414279 Magnitude (Debye) : 1.24767 N -0.868685 -2.735322 2.309018 H -1.289956 -1.906318 2.737123 H -1.472750 -3.328433 1.741647 C 0.198372 -2.170563 1.468722 H -0.243464 -1.702262 0.550265 H 0.883396 -1.457281 1.965619 H 0.862271 -2.968301 1.186572 Methylamine-30water-NPT-pos-1_01703 FINAL SINGLE POINT ENERGY -95.740071881834 Magnitude (Debye) : 1.28894 N -0.862820 -2.736078 2.303001 H -1.271051 -1.916437 2.752602 H -1.498364 -3.292069 1.722519 C 0.201766 -2.172248 1.463146 H -0.241957 -1.704233 0.557671 H 0.861691 -1.465412 1.950809 H 0.868846 -2.964704 1.159396 Methylamine-30water-NPT-pos-1_01704 FINAL SINGLE POINT ENERGY -95.741301354776 Magnitude (Debye) : 1.34523 N -0.856345 -2.736294 2.297028 H -1.257017 -1.931465 2.764091 H -1.522893 -3.250350 1.707362 C 0.204942 -2.174071 1.456741 H -0.237493 -1.706894 0.568551 H 0.835693 -1.470606 1.940784 H 0.876379 -2.965952 1.128484 Methylamine-30water-NPT-pos-1_01705 FINAL SINGLE POINT ENERGY -95.742030561927 Magnitude (Debye) : 1.40701 N -0.849398 -2.736244 2.290945 H -1.247850 -1.948459 2.773187 H -1.544839 -3.203957 1.696886 C 0.207797 -2.176560 1.449383 H -0.232084 -1.708559 0.579184 H 0.810793 -1.468837 1.938797 H 0.883151 -2.969885 1.095882 Methylamine-30water-NPT-pos-1_01706 FINAL SINGLE POINT ENERGY -95.742721793136 Magnitude (Debye) : 1.46364 N -0.842097 -2.736190 2.284650 H -1.243215 -1.964219 2.781883 H -1.563544 -3.154562 1.690842 C 0.210410 -2.180116 1.441106 H -0.227990 -1.707329 0.585539 H 0.790660 -1.458267 1.946445 H 0.887371 -2.973893 1.064019 Methylamine-30water-NPT-pos-1_01707 FINAL SINGLE POINT ENERGY -95.743290978470 Magnitude (Debye) : 1.50688 N -0.834564 -2.736305 2.278132 H -1.242005 -1.976503 2.791749 H -1.579262 -3.104531 1.688083 C 0.213043 -2.184740 1.432125 H -0.226923 -1.701783 0.584762 H 0.775793 -1.440910 1.962344 H 0.887860 -2.975824 1.035190 Methylamine-30water-NPT-pos-1_01708 FINAL SINGLE POINT ENERGY -95.742992180066 Magnitude (Debye) : 1.53314 N -0.826953 -2.736623 2.271482 H -1.242090 -1.984823 2.803230 H -1.592843 -3.056430 1.686932 C 0.215979 -2.189979 1.422720 H -0.229293 -1.691720 0.576515 H 0.764269 -1.421906 1.982468 H 0.884409 -2.974543 1.011086 Methylamine-30water-NPT-pos-1_01709 FINAL SINGLE POINT ENERGY -95.741482376178 Magnitude (Debye) : 1.54382 N -0.819473 -2.737063 2.264835 H -1.240592 -1.990288 2.815581 H -1.605146 -3.012472 1.685768 C 0.219338 -2.195080 1.413091 H -0.234067 -1.678399 0.563116 H 0.753698 -1.407057 2.001824 H 0.877861 -2.970158 0.992501 Methylamine-30water-NPT-pos-1_01710 FINAL SINGLE POINT ENERGY -95.739321580069 Magnitude (Debye) : 1.54406 N -0.812387 -2.737511 2.258298 H -1.234576 -1.994692 2.827461 H -1.616441 -2.974173 1.683571 C 0.223015 -2.199226 1.403338 H -0.239356 -1.664043 0.548355 H 0.742596 -1.400804 2.016047 H 0.870008 -2.963990 0.979232 Methylamine-30water-NPT-pos-1_01711 FINAL SINGLE POINT ENERGY -95.737580620756 Magnitude (Debye) : 1.54054 N -0.805984 -2.737895 2.251889 H -1.221795 -1.999566 2.837711 H -1.626180 -2.942304 1.680161 C 0.226745 -2.201724 1.393513 H -0.243219 -1.651017 0.535933 H 0.730800 -1.405358 2.022263 H 0.863271 -2.958254 0.970224 Methylamine-30water-NPT-pos-1_01712 FINAL SINGLE POINT ENERGY -95.737078691323 Magnitude (Debye) : 1.53903 N -0.800532 -2.738216 2.245531 H -1.201131 -2.005600 2.845911 H -1.633295 -2.917064 1.676030 C 0.230200 -2.202154 1.383651 H -0.244242 -1.641164 0.528392 H 0.719426 -1.420526 2.019454 H 0.860055 -2.955361 0.964003 Methylamine-30water-NPT-pos-1_01713 FINAL SINGLE POINT ENERGY -95.737758001246 Magnitude (Debye) : 1.54231 N -0.796213 -2.738549 2.239078 H -1.172715 -2.012475 2.852569 H -1.636818 -2.898290 1.671915 C 0.233091 -2.200482 1.373743 H -0.241809 -1.635441 0.526638 H 0.710751 -1.443740 2.008653 H 0.861870 -2.956924 0.959309 Methylamine-30water-NPT-pos-1_01714 FINAL SINGLE POINT ENERGY -95.738746906727 Magnitude (Debye) : 1.54905 N -0.793080 -2.739025 2.232359 H -1.137764 -2.019039 2.858984 H -1.636459 -2.885576 1.668403 C 0.235238 -2.197132 1.363689 H -0.236195 -1.633756 0.529831 H 0.708039 -1.470279 1.992965 H 0.868638 -2.962941 0.955603 Methylamine-30water-NPT-pos-1_01715 FINAL SINGLE POINT ENERGY -95.739377994421 Magnitude (Debye) : 1.55412 N -0.791046 -2.739785 2.225238 H -1.098185 -2.023857 2.866736 H -1.632944 -2.878324 1.665689 C 0.236601 -2.192912 1.353340 H -0.228534 -1.634940 0.535497 H 0.715046 -1.494168 1.976999 H 0.878702 -2.971766 0.953080 Methylamine-30water-NPT-pos-1_01716 FINAL SINGLE POINT ENERGY -95.739952529015 Magnitude (Debye) : 1.55065 N -0.789907 -2.740924 2.217672 H -1.056053 -2.026069 2.876874 H -1.627997 -2.875743 1.663522 C 0.237300 -2.188757 1.342642 H -0.220622 -1.636887 0.539934 H 0.734728 -1.510304 1.965059 H 0.889537 -2.980878 0.952217 Methylamine-30water-NPT-pos-1_01717 FINAL SINGLE POINT ENERGY -95.740782812178 Magnitude (Debye) : 1.53315 N -0.789387 -2.742400 2.209739 H -1.013251 -2.026143 2.889124 H -1.623940 -2.876837 1.661354 C 0.237649 -2.185357 1.331797 H -0.214403 -1.637068 0.539157 H 0.767324 -1.517101 1.958563 H 0.898657 -2.987860 0.953243 Methylamine-30water-NPT-pos-1_01718 FINAL SINGLE POINT ENERGY -95.741310072008 Magnitude (Debye) : 1.50031 N -0.789179 -2.744020 2.201592 H -0.971449 -2.025918 2.901740 H -1.622931 -2.880419 1.658693 C 0.238111 -2.182925 1.321245 H -0.211127 -1.633499 0.530424 H 0.809406 -1.517185 1.955031 H 0.904250 -2.991118 0.955829 Methylamine-30water-NPT-pos-1_01719 FINAL SINGLE POINT ENERGY -95.740946002423 Magnitude (Debye) : 1.45557 N -0.789014 -2.745505 2.193389 H -0.932308 -2.027835 2.912233 H -1.626116 -2.885137 1.655545 C 0.239121 -2.181257 1.311402 H -0.210613 -1.625784 0.513637 H 0.855066 -1.515277 1.949873 H 0.905498 -2.990238 0.959023 Methylamine-30water-NPT-pos-1_01720 FINAL SINGLE POINT ENERGY -95.739810672732 Magnitude (Debye) : 1.40572 N -0.788702 -2.746603 2.185207 H -0.897577 -2.033883 2.918506 H -1.633155 -2.889560 1.652653 C 0.240920 -2.179922 1.302452 H -0.211235 -1.615370 0.491497 H 0.898092 -1.515633 1.938910 H 0.902631 -2.986083 0.961352 Methylamine-30water-NPT-pos-1_01721 FINAL SINGLE POINT ENERGY -95.738581296817 Magnitude (Debye) : 1.35887 N -0.788151 -2.747171 2.177023 H -0.868969 -2.044824 2.919745 H -1.642436 -2.892310 1.651280 C 0.243514 -2.178458 1.294337 H -0.210718 -1.604798 0.468236 H 0.933511 -1.520787 1.919771 H 0.896785 -2.980637 0.961025 Methylamine-30water-NPT-pos-1_01722 FINAL SINGLE POINT ENERGY -95.738000404189 Magnitude (Debye) : 1.32263 N -0.787334 -2.747200 2.168728 H -0.847920 -2.059906 2.916793 H -1.651846 -2.892250 1.652666 C 0.246742 -2.176515 1.286853 H -0.207090 -1.596613 0.447965 H 0.958310 -1.531343 1.892210 H 0.889587 -2.976534 0.956229 Methylamine-30water-NPT-pos-1_01723 FINAL SINGLE POINT ENERGY -95.738369109609 Magnitude (Debye) : 1.30259 N -0.786252 -2.746796 2.160171 H -0.835361 -2.077051 2.911983 H -1.659660 -2.888645 1.657441 C 0.250357 -2.173970 1.279727 H -0.199275 -1.592598 0.433549 H 0.971753 -1.546106 1.857994 H 0.882496 -2.976237 0.945525 Methylamine-30water-NPT-pos-1_01724 FINAL SINGLE POINT ENERGY -95.739260525138 Magnitude (Debye) : 1.30101 N -0.784890 -2.746134 2.151237 H -0.831579 -2.093512 2.908387 H -1.665171 -2.881253 1.665277 C 0.254085 -2.171012 1.272641 H -0.187313 -1.593420 0.426095 H 0.975595 -1.562261 1.820684 H 0.876102 -2.981088 0.928266 Methylamine-30water-NPT-pos-1_01725 FINAL SINGLE POINT ENERGY -95.739896707932 Magnitude (Debye) : 1.31587 N -0.783207 -2.745378 2.141920 H -0.836176 -2.106991 2.908515 H -1.668917 -2.870287 1.674851 C 0.257646 -2.168171 1.265259 H -0.172372 -1.598514 0.424795 H 0.974034 -1.575706 1.785218 H 0.869833 -2.990737 0.904878 Methylamine-30water-NPT-pos-1_01726 FINAL SINGLE POINT ENERGY -95.740031628126 Magnitude (Debye) : 1.34110 N -0.781144 -2.744593 2.132382 H -0.848099 -2.116674 2.912960 H -1.672385 -2.856248 1.684120 C 0.260795 -2.166198 1.257294 H -0.156621 -1.606092 0.427008 H 0.972761 -1.581981 1.756882 H 0.862288 -3.003285 0.876796 Methylamine-30water-NPT-pos-1_01727 FINAL SINGLE POINT ENERGY -95.740240621589 Magnitude (Debye) : 1.36867 N -0.778665 -2.743701 2.122908 H -0.865686 -2.123463 2.919937 H -1.677184 -2.839691 1.690870 C 0.263426 -2.165798 1.248631 H -0.142872 -1.613397 0.428771 H 0.976495 -1.578168 1.739440 H 0.851973 -3.016047 0.846117 Methylamine-30water-NPT-pos-1_01728 FINAL SINGLE POINT ENERGY -95.740853304305 Magnitude (Debye) : 1.39152 N -0.775827 -2.742535 2.113796 H -0.886776 -2.129211 2.926167 H -1.683980 -2.821056 1.693351 C 0.265696 -2.167323 1.239414 H -0.133871 -1.617429 0.426042 H 0.986160 -1.564902 1.733314 H 0.837980 -3.026466 0.815108 Methylamine-30water-NPT-pos-1_01729 FINAL SINGLE POINT ENERGY -95.741398457935 Magnitude (Debye) : 1.40592 N -0.772823 -2.740931 2.105244 H -0.908951 -2.135622 2.928402 H -1.691836 -2.800682 1.690677 C 0.267956 -2.170640 1.229935 H -0.131322 -1.616158 0.416557 H 0.998510 -1.546428 1.735559 H 0.820323 -3.032832 0.785744 Methylamine-30water-NPT-pos-1_01730 FINAL SINGLE POINT ENERGY -95.741346525805 Magnitude (Debye) : 1.41205 N -0.769945 -2.738801 2.097296 H -0.929850 -2.143475 2.924647 H -1.698478 -2.778952 1.682779 C 0.270497 -2.175215 1.220423 H -0.135204 -1.609529 0.401181 H 1.008551 -1.528500 1.741636 H 0.799970 -3.034679 0.759353 Methylamine-30water-NPT-pos-1_01731 FINAL SINGLE POINT ENERGY -95.740674683646 Magnitude (Debye) : 1.41322 N -0.767509 -2.736156 2.089842 H -0.947490 -2.152335 2.914750 H -1.701291 -2.756446 1.670044 C 0.273371 -2.180317 1.210939 H -0.143949 -1.599417 0.383520 H 1.012103 -1.516194 1.747275 H 0.778675 -3.032882 0.736410 Methylamine-30water-NPT-pos-1_01732 FINAL SINGLE POINT ENERGY -95.739836480207 Magnitude (Debye) : 1.41452 N -0.765757 -2.733106 2.082652 H -0.960495 -2.160614 2.900429 H -1.698370 -2.733956 1.652937 C 0.276390 -2.185218 1.201453 H -0.155267 -1.588608 0.368147 H 1.006993 -1.512802 1.749445 H 0.758674 -3.029458 0.716535 Methylamine-30water-NPT-pos-1_01733 FINAL SINGLE POINT ENERGY -95.739411143827 Magnitude (Debye) : 1.42115 N -0.764809 -2.729843 2.075434 H -0.968190 -2.165952 2.884797 H -1.689192 -2.712401 1.631783 C 0.279216 -2.189351 1.191928 H -0.166978 -1.579706 0.358884 H 0.993312 -1.519532 1.746697 H 0.742234 -3.026998 0.698743 Methylamine-30water-NPT-pos-1_01734 FINAL SINGLE POINT ENERGY -95.739621566532 Magnitude (Debye) : 1.43658 N -0.764661 -2.726598 2.067918 H -0.970501 -2.165953 2.871253 H -1.674775 -2.692678 1.606733 C 0.281450 -2.192442 1.182337 H -0.177486 -1.574473 0.357893 H 0.973358 -1.535450 1.739299 H 0.731089 -3.027780 0.681971 Methylamine-30water-NPT-pos-1_01735 FINAL SINGLE POINT ENERGY -95.740013907938 Magnitude (Debye) : 1.46111 N -0.765217 -2.723562 2.059945 H -0.967662 -2.159180 2.861915 H -1.657369 -2.675500 1.577885 C 0.282706 -2.194581 1.172609 H -0.185971 -1.573526 0.365399 H 0.951494 -1.557512 1.729287 H 0.725923 -3.032793 0.665690 Methylamine-30water-NPT-pos-1_01736 FINAL SINGLE POINT ENERGY -95.739868832549 Magnitude (Debye) : 1.49131 N -0.766352 -2.720804 2.051514 H -0.959934 -2.145908 2.856414 H -1.639745 -2.661304 1.545536 C 0.282661 -2.196209 1.162599 H -0.192470 -1.576205 0.379700 H 0.933607 -1.580997 1.720210 H 0.726201 -3.041288 0.650226 Methylamine-30water-NPT-pos-1_01737 FINAL SINGLE POINT ENERGY -95.739166887678 Magnitude (Debye) : 1.52067 N -0.767965 -2.718259 2.042741 H -0.947606 -2.128034 2.852053 H -1.624281 -2.650274 1.510545 C 0.281153 -2.197962 1.152177 H -0.197875 -1.580569 0.397378 H 0.925570 -1.600946 1.715977 H 0.730446 -3.051153 0.636558 Methylamine-30water-NPT-pos-1_01738 FINAL SINGLE POINT ENERGY -95.738487310027 Magnitude (Debye) : 1.54186 N -0.770007 -2.715794 2.033767 H -0.931233 -2.108231 2.845206 H -1.612251 -2.642493 1.474618 C 0.278328 -2.200398 1.141413 H -0.203725 -1.583657 0.413883 H 0.930634 -1.614600 1.718650 H 0.736787 -3.059849 0.625789 Methylamine-30water-NPT-pos-1_01739 FINAL SINGLE POINT ENERGY -95.737934710854 Magnitude (Debye) : 1.54972 N -0.772466 -2.713275 2.024665 H -0.911846 -2.088933 2.832881 H -1.603710 -2.638077 1.440265 C 0.274688 -2.203760 1.130685 H -0.211575 -1.582325 0.424763 H 0.947538 -1.622958 1.726707 H 0.743450 -3.065305 0.618617 Methylamine-30water-NPT-pos-1_01740 FINAL SINGLE POINT ENERGY -95.737271857576 Magnitude (Debye) : 1.54359 N -0.775333 -2.710632 2.015419 H -0.890957 -2.071615 2.813662 H -1.597994 -2.637214 1.410331 C 0.270904 -2.207931 1.120515 H -0.221954 -1.574662 0.427372 H 0.971373 -1.629674 1.735769 H 0.749086 -3.066475 0.615027 Methylamine-30water-NPT-pos-1_01741 FINAL SINGLE POINT ENERGY -95.736463591445 Magnitude (Debye) : 1.52709 N -0.778556 -2.707871 2.005946 H -0.870422 -2.056456 2.787989 H -1.594433 -2.640094 1.387299 C 0.267514 -2.212522 1.111288 H -0.233578 -1.561185 0.421994 H 0.996182 -1.638643 1.740962 H 0.752928 -3.063575 0.614191 Methylamine-30water-NPT-pos-1_01742 FINAL SINGLE POINT ENERGY -95.735674080699 Magnitude (Debye) : 1.50606 N -0.782027 -2.705080 1.996137 H -0.852209 -2.042347 2.757941 H -1.592892 -2.646812 1.372674 C 0.264772 -2.217007 1.103136 H -0.243659 -1.544720 0.411394 H 1.016992 -1.652447 1.738719 H 0.754833 -3.058031 0.614547 Methylamine-30water-NPT-pos-1_01743 FINAL SINGLE POINT ENERGY -95.735283766987 Magnitude (Debye) : 1.48668 N -0.785578 -2.702409 1.985921 H -0.838125 -2.027309 2.726563 H -1.593999 -2.657311 1.366651 C 0.262682 -2.220888 1.095989 H -0.249073 -1.529088 0.399238 H 1.030697 -1.671949 1.727477 H 0.755163 -3.052177 0.614056 Methylamine-30water-NPT-pos-1_01744 FINAL SINGLE POINT ENERGY -95.735714538230 Magnitude (Debye) : 1.47408 N -0.789010 -2.699993 1.975321 H -0.829614 -2.009380 2.696726 H -1.599037 -2.671353 1.368137 C 0.261100 -2.223830 1.089646 H -0.247459 -1.517673 0.388635 H 1.036322 -1.696373 1.707742 H 0.754446 -3.048592 0.610632 Methylamine-30water-NPT-pos-1_01745 FINAL SINGLE POINT ENERGY -95.736894289524 Magnitude (Debye) : 1.47111 N -0.792123 -2.697854 1.964481 H -0.827623 -1.987725 2.669903 H -1.609441 -2.688526 1.375177 C 0.259800 -2.225754 1.083794 H -0.237769 -1.512540 0.381359 H 1.035144 -1.723487 1.681979 H 0.752875 -3.049219 0.602695 Methylamine-30water-NPT-pos-1_01746 FINAL SINGLE POINT ENERGY -95.738096846971 Magnitude (Debye) : 1.47724 N -0.794786 -2.695855 1.953633 H -0.832615 -1.963289 2.645637 H -1.625950 -2.708282 1.385703 C 0.258524 -2.226895 1.078011 H -0.220390 -1.514043 0.377550 H 1.030668 -1.749899 1.654353 H 0.749936 -3.054647 0.589638 Methylamine-30water-NPT-pos-1_01747 FINAL SINGLE POINT ENERGY -95.738694141799 Magnitude (Debye) : 1.48843 N -0.797008 -2.693741 1.943022 H -0.844587 -1.938425 2.622111 H -1.647742 -2.729982 1.398258 C 0.257026 -2.227776 1.071834 H -0.197066 -1.520713 0.375679 H 1.028019 -1.771752 1.630007 H 0.744440 -3.063986 0.571971 Methylamine-30water-NPT-pos-1_01748 FINAL SINGLE POINT ENERGY -95.738936178217 Magnitude (Debye) : 1.49850 N -0.798959 -2.691252 1.932831 H -0.863105 -1.915806 2.597318 H -1.672176 -2.752927 1.412200 C 0.255180 -2.229067 1.064910 H -0.170621 -1.529433 0.372772 H 1.032021 -1.786080 1.613457 H 0.734996 -3.075375 0.551082 Methylamine-30water-NPT-pos-1_01749 FINAL SINGLE POINT ENERGY -95.739419330232 Magnitude (Debye) : 1.50145 N -0.800933 -2.688211 1.923172 H -0.887368 -1.897355 2.570036 H -1.695462 -2.776429 1.427288 C 0.253121 -2.231362 1.057162 H -0.144329 -1.536167 0.365179 H 1.044393 -1.792355 1.606561 H 0.720592 -3.086750 0.528783 Methylamine-30water-NPT-pos-1_01750 FINAL SINGLE POINT ENERGY -95.740205885045 Magnitude (Debye) : 1.49343 N -0.803248 -2.684562 1.914100 H -0.916323 -1.883612 2.540260 H -1.713882 -2.799964 1.443061 C 0.251246 -2.234967 1.048774 H -0.120890 -1.537493 0.350113 H 1.062435 -1.792884 1.607714 H 0.700968 -3.096495 0.506846 Methylamine-30water-NPT-pos-1_01751 FINAL SINGLE POINT ENERGY -95.740896087974 Magnitude (Debye) : 1.47359 N -0.806143 -2.680355 1.905644 H -0.948815 -1.873623 2.509113 H -1.724884 -2.823379 1.458448 C 0.249986 -2.239821 1.039981 H -0.101503 -1.532417 0.327413 H 1.080687 -1.791552 1.613098 H 0.676706 -3.103834 0.486626 Methylamine-30water-NPT-pos-1_01752 FINAL SINGLE POINT ENERGY -95.741128474181 Magnitude (Debye) : 1.44404 N -0.809722 -2.675706 1.897839 H -0.983721 -1.865334 2.478365 H -1.727705 -2.847041 1.471728 C 0.249592 -2.245561 1.030883 H -0.085813 -1.523020 0.300080 H 1.093695 -1.792166 1.618603 H 0.649109 -3.108988 0.468826 Methylamine-30water-NPT-pos-1_01753 FINAL SINGLE POINT ENERGY -95.741006867913 Magnitude (Debye) : 1.40983 N -0.813935 -2.670715 1.890744 H -1.020023 -1.856402 2.449671 H -1.723456 -2.871845 1.480737 C 0.250066 -2.251673 1.021447 H -0.072732 -1.513287 0.272967 H 1.097775 -1.797482 1.621046 H 0.619970 -3.113102 0.453427 Methylamine-30water-NPT-pos-1_01754 FINAL SINGLE POINT ENERGY -95.741076453193 Magnitude (Debye) : 1.37818 N -0.818610 -2.665390 1.884447 H -1.056750 -1.845201 2.423810 H -1.714608 -2.899031 1.483272 C 0.251218 -2.257663 1.011603 H -0.061300 -1.507243 0.250806 H 1.091613 -1.808889 1.618633 H 0.591257 -3.117931 0.439837 Methylamine-30water-NPT-pos-1_01755 FINAL SINGLE POINT ENERGY -95.741732978694 Magnitude (Debye) : 1.35628 N -0.823551 -2.659619 1.879043 H -1.092872 -1.831523 2.400318 H -1.703873 -2.929798 1.477657 C 0.252717 -2.263189 1.001301 H -0.051077 -1.507600 0.236803 H 1.076364 -1.826381 1.611103 H 0.564757 -3.125302 0.427233 Methylamine-30water-NPT-pos-1_01756 FINAL SINGLE POINT ENERGY -95.742644160252 Magnitude (Debye) : 1.34847 N -0.828656 -2.653234 1.874581 H -1.127300 -1.816519 2.377746 H -1.692755 -2.964721 1.463371 C 0.254137 -2.268167 0.990511 H -0.042206 -1.515115 0.231990 H 1.055592 -1.848622 1.599817 H 0.541751 -3.136436 0.415043 Methylamine-30water-NPT-pos-1_01757 FINAL SINGLE POINT ENERGY -95.742937795560 Magnitude (Debye) : 1.35408 N -0.833986 -2.646139 1.871005 H -1.159080 -1.801953 2.354310 H -1.680640 -3.003193 1.441451 C 0.255000 -2.272836 0.979213 H -0.035365 -1.528395 0.235041 H 1.034932 -1.873174 1.587682 H 0.522856 -3.151448 0.403317 Methylamine-30water-NPT-pos-1_01758 FINAL SINGLE POINT ENERGY -95.742246423205 Magnitude (Debye) : 1.36741 N -0.839730 -2.638408 1.868140 H -1.187657 -1.789311 2.328531 H -1.665212 -3.043288 1.414365 C 0.254864 -2.277731 0.967449 H -0.031702 -1.544043 0.242451 H 1.020912 -1.897152 1.578450 H 0.508076 -3.169300 0.392763 Methylamine-30water-NPT-pos-1_01759 FINAL SINGLE POINT ENERGY -95.741354747155 Magnitude (Debye) : 1.38089 N -0.846083 -2.630294 1.865720 H -1.213053 -1.779161 2.299635 H -1.643907 -3.082241 1.385360 C 0.253485 -2.283510 0.955437 H -0.032604 -1.557366 0.249290 H 1.018515 -1.918425 1.574947 H 0.497007 -3.188223 0.384418 Methylamine-30water-NPT-pos-1_01760 FINAL SINGLE POINT ENERGY -95.741134458697 Magnitude (Debye) : 1.38949 N -0.853131 -2.622170 1.863435 H -1.235922 -1.770916 2.267621 H -1.615314 -3.117269 1.357655 C 0.250949 -2.290677 0.943640 H -0.039120 -1.564026 0.250938 H 1.028621 -1.936697 1.577031 H 0.489047 -3.206343 0.379187 Methylamine-30water-NPT-pos-1_01761 FINAL SINGLE POINT ENERGY -95.741365546570 Magnitude (Debye) : 1.39294 N -0.860788 -2.614436 1.860993 H -1.257430 -1.763066 2.233040 H -1.579912 -3.146363 1.333775 C 0.247613 -2.299354 0.932626 H -0.051130 -1.562365 0.245360 H 1.047685 -1.953351 1.581302 H 0.483547 -3.222219 0.377482 Methylamine-30water-NPT-pos-1_01762 FINAL SINGLE POINT ENERGY -95.741060834140 Magnitude (Debye) : 1.39436 N -0.868807 -2.607411 1.858183 H -1.278907 -1.753842 2.196592 H -1.540146 -3.168832 1.315092 C 0.243878 -2.309228 0.922829 H -0.066930 -1.554685 0.234205 H 1.069932 -1.970252 1.582925 H 0.479890 -3.235175 0.379045 Methylamine-30water-NPT-pos-1_01763 FINAL SINGLE POINT ENERGY -95.739744931405 Magnitude (Debye) : 1.39808 N -0.876831 -2.601228 1.854919 H -1.301351 -1.742149 2.158659 H -1.500050 -3.185530 1.301608 C 0.240024 -2.319698 0.914453 H -0.083766 -1.546081 0.221541 H 1.089840 -1.988713 1.577734 H 0.477530 -3.245417 0.382976 Methylamine-30water-NPT-pos-1_01764 FINAL SINGLE POINT ENERGY -95.737965808470 Magnitude (Debye) : 1.40835 N -0.884485 -2.595788 1.851248 H -1.324980 -1.728306 2.119091 H -1.464462 -3.198642 1.292110 C 0.236191 -2.330102 0.907539 H -0.098833 -1.541954 0.211562 H 1.103515 -2.009122 1.563328 H 0.475996 -3.253936 0.387913 Methylamine-30water-NPT-pos-1_01765 FINAL SINGLE POINT ENERGY -95.736703687367 Magnitude (Debye) : 1.42848 N -0.891474 -2.590829 1.847304 H -1.349144 -1.714062 2.077411 H -1.437820 -3.210866 1.284882 C 0.232413 -2.339909 0.902037 H -0.110026 -1.546087 0.206961 H 1.109165 -2.030972 1.539353 H 0.474838 -3.262177 0.392338 Methylamine-30water-NPT-pos-1_01766 FINAL SINGLE POINT ENERGY -95.736406921613 Magnitude (Debye) : 1.45957 N -0.897662 -2.586089 1.843209 H -1.372664 -1.701837 2.033239 H -1.422882 -3.224089 1.278875 C 0.228637 -2.348852 0.897838 H -0.116268 -1.559783 0.208284 H 1.107272 -2.053001 1.507468 H 0.473538 -3.271524 0.394940 Methylamine-30water-NPT-pos-1_01767 FINAL SINGLE POINT ENERGY -95.736480266200 Magnitude (Debye) : 1.49942 N -0.903099 -2.581477 1.838994 H -1.394329 -1.693732 1.986631 H -1.420041 -3.238321 1.274578 C 0.224737 -2.357009 0.894776 H -0.117620 -1.581703 0.213838 H 1.100643 -2.073355 1.471168 H 0.471422 -3.282783 0.394949 Methylamine-30water-NPT-pos-1_01768 FINAL SINGLE POINT ENERGY -95.736067593180 Magnitude (Debye) : 1.54269 N -0.907970 -2.577114 1.834599 H -1.413270 -1.690833 1.938201 H -1.427653 -3.251783 1.273827 C 0.220527 -2.364810 0.892656 H -0.115284 -1.608122 0.219901 H 1.094079 -2.089861 1.435280 H 0.467671 -3.295900 0.392304 Methylamine-30water-NPT-pos-1_01769 FINAL SINGLE POINT ENERGY -95.735504459293 Magnitude (Debye) : 1.58281 N -0.912508 -2.573257 1.829929 H -1.429147 -1.692931 1.889012 H -1.443004 -3.262044 1.278746 C 0.215832 -2.372920 0.891313 H -0.111314 -1.633810 0.221463 H 1.092979 -2.100560 1.404783 H 0.461471 -3.310077 0.387593 Methylamine-30water-NPT-pos-1_01770 FINAL SINGLE POINT ENERGY -95.736124439600 Magnitude (Debye) : 1.61449 N -0.916920 -2.570177 1.824916 H -1.442120 -1.698653 1.840361 H -1.463259 -3.267292 1.290717 C 0.210616 -2.381966 0.890648 H -0.107787 -1.653915 0.213903 H 1.100661 -2.104514 1.383022 H 0.452236 -3.324173 0.381821 Methylamine-30water-NPT-pos-1_01771 FINAL SINGLE POINT ENERGY -95.738117472723 Magnitude (Debye) : 1.63510 N -0.921351 -2.568053 1.819553 H -1.452656 -1.705911 1.793576 H -1.486073 -3.267114 1.309873 C 0.205062 -2.392235 0.890579 H -0.105657 -1.666447 0.195341 H 1.116004 -2.102400 1.370456 H 0.439809 -3.337164 0.376117 Methylamine-30water-NPT-pos-1_01772 FINAL SINGLE POINT ENERGY -95.739943790176 Magnitude (Debye) : 1.64443 N -0.925875 -2.566889 1.813889 H -1.461209 -1.712532 1.749859 H -1.509913 -3.262699 1.335060 C 0.199500 -2.403535 0.890912 H -0.104232 -1.673430 0.167924 H 1.133803 -2.096319 1.365107 H 0.424524 -3.348489 0.371465 Methylamine-30water-NPT-pos-1_01773 FINAL SINGLE POINT ENERGY -95.740343551728 Magnitude (Debye) : 1.64389 N -0.930510 -2.566496 1.808015 H -1.467898 -1.716867 1.710255 H -1.534125 -3.256556 1.364161 C 0.194257 -2.415348 0.891314 H -0.101875 -1.679489 0.136699 H 1.147464 -2.088965 1.364117 H 0.407164 -3.358226 0.368529 Methylamine-30water-NPT-pos-1_01774 FINAL SINGLE POINT ENERGY -95.739665133084 Magnitude (Debye) : 1.63592 N -0.935256 -2.566538 1.802041 H -1.472390 -1.718170 1.675709 H -1.558665 -3.251745 1.394674 C 0.189559 -2.427101 0.891408 H -0.097089 -1.689344 0.107229 H 1.151569 -2.082826 1.365001 H 0.388841 -3.367106 0.367602 Methylamine-30water-NPT-pos-1_01775 FINAL SINGLE POINT ENERGY -95.739071372595 Magnitude (Debye) : 1.62324 N -0.940141 -2.566657 1.796066 H -1.474053 -1.716567 1.647101 H -1.583492 -3.250760 1.424392 C 0.185498 -2.438356 0.890868 H -0.089132 -1.706114 0.083780 H 1.143163 -2.079723 1.366191 H 0.370842 -3.376365 0.368673 Methylamine-30water-NPT-pos-1_01776 FINAL SINGLE POINT ENERGY -95.739199256559 Magnitude (Debye) : 1.60822 N -0.945258 -2.566607 1.790169 H -1.472337 -1.712714 1.625214 H -1.607864 -3.254506 1.451891 C 0.182041 -2.448914 0.889467 H -0.078123 -1.730740 0.068514 H 1.122141 -2.080604 1.367178 H 0.354462 -3.387439 0.371600 Methylamine-30water-NPT-pos-1_01777 FINAL SINGLE POINT ENERGY -95.739605775151 Magnitude (Debye) : 1.59193 N -0.950770 -2.566336 1.784412 H -1.467136 -1.707339 1.610646 H -1.630115 -3.261994 1.476524 C 0.179022 -2.458865 0.887090 H -0.064943 -1.761996 0.061236 H 1.091268 -2.085423 1.368584 H 0.340853 -3.401557 0.376335 Methylamine-30water-NPT-pos-1_01778 FINAL SINGLE POINT ENERGY -95.739382567119 Magnitude (Debye) : 1.57333 N -0.956856 -2.565968 1.778859 H -1.458954 -1.700881 1.603720 H -1.648157 -3.270951 1.498038 C 0.176153 -2.468595 0.883723 H -0.051084 -1.796767 0.059404 H 1.055890 -2.093094 1.372163 H 0.330916 -3.419365 0.383109 Methylamine-30water-NPT-pos-1_01779 FINAL SINGLE POINT ENERGY -95.738425717268 Magnitude (Debye) : 1.54911 N -0.963642 -2.565705 1.773573 H -1.448827 -1.693352 1.604431 H -1.660342 -3.278851 1.516176 C 0.173072 -2.478719 0.879465 H -0.038401 -1.830634 0.058501 H 1.022901 -2.101728 1.380475 H 0.325244 -3.440728 0.392454 Methylamine-30water-NPT-pos-1_01780 FINAL SINGLE POINT ENERGY -95.737941608303 Magnitude (Debye) : 1.51521 N -0.971147 -2.565731 1.768608 H -1.438044 -1.684478 1.612460 H -1.666195 -3.283818 1.530500 C 0.169479 -2.489889 0.874524 H -0.028622 -1.859050 0.053268 H 0.998451 -2.109433 1.395778 H 0.324108 -3.464793 0.405061 Methylamine-30water-NPT-pos-1_01781 FINAL SINGLE POINT ENERGY -95.738901675854 Magnitude (Debye) : 1.46963 N -0.979260 -2.566117 1.763988 H -1.427784 -1.674055 1.627248 H -1.666737 -3.285183 1.540380 C 0.165296 -2.502512 0.869195 H -0.022688 -1.879143 0.040003 H 0.985105 -2.115488 1.418298 H 0.327458 -3.490244 0.421510 Methylamine-30water-NPT-pos-1_01782 FINAL SINGLE POINT ENERGY -95.740446845506 Magnitude (Debye) : 1.41419 N -0.987749 -2.566778 1.759694 H -1.418811 -1.662351 1.648070 H -1.664425 -3.283643 1.545088 C 0.160708 -2.516538 0.863765 H -0.020302 -1.891208 0.018717 H 0.980815 -2.120879 1.445259 H 0.334939 -3.515641 0.442030 Methylamine-30water-NPT-pos-1_01783 FINAL SINGLE POINT ENERGY -95.741079251079 Magnitude (Debye) : 1.35367 N -0.996314 -2.567491 1.755677 H -1.411358 -1.650292 1.674060 H -1.662648 -3.280923 1.543947 C 0.156028 -2.531522 0.858440 H -0.020144 -1.898525 -0.006831 H 0.980767 -2.127593 1.471814 H 0.345916 -3.539733 0.466367 Methylamine-30water-NPT-pos-1_01784 FINAL SINGLE POINT ENERGY -95.740608081043 Magnitude (Debye) : 1.29359 N -1.004656 -2.567997 1.751870 H -1.405233 -1.639297 1.704207 H -1.664733 -3.278831 1.536543 C 0.151539 -2.546850 0.853349 H -0.020544 -1.905640 -0.031262 H 0.980075 -2.137465 1.492942 H 0.359537 -3.561688 0.493794 Methylamine-30water-NPT-pos-1_01785 FINAL SINGLE POINT ENERGY -95.740039080662 Magnitude (Debye) : 1.23862 N -1.012574 -2.568154 1.748204 H -1.400067 -1.630817 1.737362 H -1.672690 -3.277954 1.522992 C 0.147415 -2.561969 0.848599 H -0.020076 -1.916605 -0.049883 H 0.975395 -2.151470 1.504875 H 0.374798 -3.581224 0.523220 Methylamine-30water-NPT-pos-1_01786 FINAL SINGLE POINT ENERGY -95.740148058243 Magnitude (Debye) : 1.19218 N -1.020024 -2.568056 1.744620 H -1.395542 -1.625849 1.772306 H -1.686478 -3.276856 1.504109 C 0.143724 -2.576508 0.844311 H -0.017833 -1.933993 -0.059973 H 0.965423 -2.169513 1.505736 H 0.390613 -3.598574 0.553364 Methylamine-30water-NPT-pos-1_01787 FINAL SINGLE POINT ENERGY -95.740804688553 Magnitude (Debye) : 1.15681 N -1.027092 -2.568014 1.741073 H -1.391486 -1.624658 1.807873 H -1.704350 -3.272541 1.481305 C 0.140427 -2.590329 0.840618 H -0.013512 -1.958575 -0.061222 H 0.950911 -2.190419 1.495729 H 0.405840 -3.614329 0.582916 Methylamine-30water-NPT-pos-1_01788 FINAL SINGLE POINT ENERGY -95.741240948874 Magnitude (Debye) : 1.13410 N -1.033907 -2.568435 1.737535 H -1.387809 -1.626777 1.843075 H -1.723972 -3.261814 1.456220 C 0.137388 -2.603535 0.837658 H -0.007413 -1.989307 -0.055802 H 0.934566 -2.211995 1.477127 H 0.419309 -3.629197 0.610680 Methylamine-30water-NPT-pos-1_01789 FINAL SINGLE POINT ENERGY -95.740839755880 Magnitude (Debye) : 1.12349 N -1.040561 -2.569672 1.734000 H -1.384362 -1.631264 1.877169 H -1.743503 -3.242569 1.430285 C 0.134378 -2.616440 0.835573 H -0.000383 -2.023554 -0.048163 H 0.920737 -2.231233 1.453987 H 0.429864 -3.643800 0.635674 Methylamine-30water-NPT-pos-1_01790 FINAL SINGLE POINT ENERGY -95.740067570059 Magnitude (Debye) : 1.12186 N -1.047059 -2.571926 1.730485 H -1.380790 -1.637080 1.909611 H -1.762242 -3.214435 1.404381 C 0.131133 -2.629477 0.834514 H 0.006371 -2.057735 -0.044203 H 0.914393 -2.244894 1.431190 H 0.436456 -3.658560 0.657199 Methylamine-30water-NPT-pos-1_01791 FINAL SINGLE POINT ENERGY -95.740241536178 Magnitude (Debye) : 1.12503 N -1.053306 -2.575204 1.727043 H -1.376472 -1.643424 1.939953 H -1.780782 -3.178758 1.378664 C 0.127470 -2.642995 0.834640 H 0.011672 -2.088648 -0.049296 H 0.919035 -2.250609 1.412598 H 0.438274 -3.673682 0.674882 Methylamine-30water-NPT-pos-1_01792 FINAL SINGLE POINT ENERGY -95.741728104433 Magnitude (Debye) : 1.13016 N -1.059131 -2.579334 1.723752 H -1.370543 -1.649863 1.967750 H -1.800683 -3.137985 1.352612 C 0.123432 -2.657029 0.836038 H 0.014832 -2.115088 -0.065583 H 0.934411 -2.248061 1.399234 H 0.434881 -3.689201 0.688663 Methylamine-30water-NPT-pos-1_01793 FINAL SINGLE POINT ENERGY -95.743290998849 Magnitude (Debye) : 1.13696 N -1.064356 -2.584062 1.720693 H -1.362035 -1.656235 1.992529 H -1.823559 -3.094586 1.325406 C 0.119304 -2.671221 0.838622 H 0.015827 -2.138435 -0.090571 H 0.956171 -2.239253 1.389197 H 0.426276 -3.705054 0.698746 Methylamine-30water-NPT-pos-1_01794 FINAL SINGLE POINT ENERGY -95.743827902912 Magnitude (Debye) : 1.14754 N -1.068898 -2.589166 1.717908 H -1.350057 -1.662437 2.013859 H -1.849774 -3.049978 1.296639 C 0.115471 -2.684999 0.842114 H 0.015052 -2.161575 -0.118499 H 0.977942 -2.227584 1.379339 H 0.412876 -3.721149 0.705525 Methylamine-30water-NPT-pos-1_01795 FINAL SINGLE POINT ENERGY -95.743489891828 Magnitude (Debye) : 1.16563 N -1.072846 -2.594533 1.715367 H -1.333951 -1.668246 2.031475 H -1.877618 -3.004146 1.266883 C 0.112264 -2.697838 0.846136 H 0.012968 -2.187244 -0.143068 H 0.993832 -2.216610 1.367029 H 0.395439 -3.737405 0.709527 Methylamine-30water-NPT-pos-1_01796 FINAL SINGLE POINT ENERGY -95.743162263631 Magnitude (Debye) : 1.19572 N -1.076441 -2.600143 1.712976 H -1.313358 -1.673296 2.045393 H -1.903744 -2.956250 1.237591 C 0.109871 -2.709431 0.850313 H 0.009882 -2.217022 -0.159468 H 0.999918 -2.209192 1.350964 H 0.374950 -3.753719 0.711379 Methylamine-30water-NPT-pos-1_01797 FINAL SINGLE POINT ENERGY -95.743484723333 Magnitude (Debye) : 1.24159 N -1.079980 -2.605985 1.710610 H -1.288185 -1.677176 2.055929 H -1.924507 -2.905595 1.210457 C 0.108308 -2.719732 0.854336 H 0.005876 -2.251062 -0.165254 H 0.994771 -2.207048 1.331301 H 0.352525 -3.769894 0.711801 Methylamine-30water-NPT-pos-1_01798 FINAL SINGLE POINT ENERGY -95.744207235977 Magnitude (Debye) : 1.30406 N -1.083705 -2.611988 1.708166 H -1.258556 -1.679621 2.063633 H -1.937316 -2.852217 1.186692 C 0.107419 -2.728945 0.857988 H 0.000772 -2.288193 -0.160582 H 0.979597 -2.210511 1.309536 H 0.329340 -3.785586 0.711594 Methylamine-30water-NPT-pos-1_01799 FINAL SINGLE POINT ENERGY -95.744281679780 Magnitude (Debye) : 1.37892 N -1.087735 -2.617990 1.705606 H -1.224760 -1.680719 2.069155 H -1.941437 -2.796942 1.166558 C 0.106876 -2.737499 0.861146 H -0.005881 -2.326139 -0.148195 H 0.958233 -2.218358 1.288349 H 0.306592 -3.800354 0.711610 Methylamine-30water-NPT-pos-1_01800 FINAL SINGLE POINT ENERGY -95.742911809825 Magnitude (Debye) : 1.45690 N -1.092035 -2.623746 1.702975 H -1.187265 -1.681025 2.073123 H -1.938154 -2.741143 1.149245 C 0.106207 -2.745991 0.863785 H -0.014764 -2.361872 -0.133100 H 0.936741 -2.227906 1.271265 H 0.285480 -3.813799 0.712688 Methylamine-30water-NPT-pos-1_01801 FINAL SINGLE POINT ENERGY -95.740835947004 Magnitude (Debye) : 1.52674 N -1.096431 -2.628964 1.700400 H -1.146772 -1.681490 2.076066 H -1.930320 -2.686315 1.133143 C 0.104902 -2.755050 0.865966 H -0.026620 -2.392199 -0.121424 H 0.921897 -2.235784 1.261812 H 0.267165 -3.825732 0.715538 Methylamine-30water-NPT-pos-1_01802 FINAL SINGLE POINT ENERGY -95.739775250123 Magnitude (Debye) : 1.57955 N -1.100679 -2.633353 1.698030 H -1.104271 -1.683203 2.078402 H -1.921261 -2.633638 1.116503 C 0.102625 -2.765105 0.867782 H -0.041851 -2.414658 -0.118114 H 0.918224 -2.239687 1.262047 H 0.252702 -3.836289 0.720607 Methylamine-30water-NPT-pos-1_01803 FINAL SINGLE POINT ENERGY -95.740018184241 Magnitude (Debye) : 1.61188 N -1.104563 -2.636670 1.695972 H -1.061034 -1.687061 2.080504 H -1.913343 -2.583802 1.098353 C 0.099393 -2.776175 0.869265 H -0.060032 -2.428373 -0.124365 H 0.925352 -2.240092 1.271314 H 0.242941 -3.845943 0.727970 Methylamine-30water-NPT-pos-1_01804 FINAL SINGLE POINT ENERGY -95.740111346178 Magnitude (Debye) : 1.62646 N -1.107987 -2.638754 1.694234 H -1.018550 -1.693509 2.082797 H -1.907036 -2.537206 1.079194 C 0.095532 -2.787899 0.870327 H -0.079701 -2.434257 -0.136922 H 0.938429 -2.240108 1.286525 H 0.238421 -3.855410 0.737301 Methylamine-30water-NPT-pos-1_01805 FINAL SINGLE POINT ENERGY -95.739140377424 Magnitude (Debye) : 1.63053 N -1.110987 -2.639536 1.692728 H -0.978357 -1.702434 2.085834 H -1.901123 -2.494224 1.060895 C 0.091456 -2.799772 0.870787 H -0.098685 -2.434400 -0.149990 H 0.951095 -2.243655 1.303689 H 0.239290 -3.865416 0.747957 Methylamine-30water-NPT-pos-1_01806 FINAL SINGLE POINT ENERGY -95.737733964852 Magnitude (Debye) : 1.63271 N -1.113673 -2.639028 1.691310 H -0.941850 -1.713210 2.090300 H -1.893800 -2.455279 1.045844 C 0.087502 -2.811368 0.870481 H -0.114705 -2.431215 -0.157924 H 0.958131 -2.253787 1.319305 H 0.245244 -3.876381 0.759121 Methylamine-30water-NPT-pos-1_01807 FINAL SINGLE POINT ENERGY -95.737025443575 Magnitude (Debye) : 1.63968 N -1.116148 -2.637306 1.689836 H -0.910134 -1.724879 2.096951 H -1.883805 -2.420698 1.035927 C 0.083873 -2.822452 0.869329 H -0.125884 -2.426804 -0.157004 H 0.956619 -2.271963 1.331029 H 0.255501 -3.888169 0.769934 Methylamine-30water-NPT-pos-1_01808 FINAL SINGLE POINT ENERGY -95.737396354875 Magnitude (Debye) : 1.65392 N -1.118456 -2.634497 1.688215 H -0.883964 -1.736431 2.106487 H -1.871092 -2.390519 1.031841 C 0.080641 -2.832995 0.867368 H -0.131045 -2.422618 -0.146141 H 0.946175 -2.297930 1.337875 H 0.268826 -3.900062 0.779573 Methylamine-30water-NPT-pos-1_01809 FINAL SINGLE POINT ENERGY -95.738128689806 Magnitude (Debye) : 1.67304 N -1.120560 -2.630756 1.686434 H -0.863742 -1.747104 2.119388 H -1.857007 -2.364333 1.032850 C 0.077758 -2.843156 0.864754 H -0.129862 -2.419253 -0.127039 H 0.928902 -2.329818 1.340296 H 0.283600 -3.911026 0.787264 Methylamine-30water-NPT-pos-1_01810 FINAL SINGLE POINT ENERGY -95.738083396497 Magnitude (Debye) : 1.69068 N -1.122341 -2.626257 1.684573 H -0.849578 -1.756550 2.135765 H -1.844010 -2.341255 1.036986 C 0.075065 -2.853237 0.861738 H -0.122874 -2.416317 -0.104014 H 0.909178 -2.364363 1.340190 H 0.297975 -3.920137 0.792277 Methylamine-30water-NPT-pos-1_01811 FINAL SINGLE POINT ENERGY -95.737089062265 Magnitude (Debye) : 1.69883 N -1.123634 -2.621163 1.682765 H -0.841336 -1.764839 2.155254 H -1.834925 -2.320103 1.041735 C 0.072322 -2.863585 0.858624 H -0.111283 -2.412482 -0.083218 H 0.892915 -2.397475 1.340595 H 0.310069 -3.926979 0.793933 Methylamine-30water-NPT-pos-1_01812 FINAL SINGLE POINT ENERGY -95.736467472368 Magnitude (Debye) : 1.69087 N -1.124302 -2.615612 1.681134 H -0.838680 -1.772315 2.177055 H -1.831804 -2.299850 1.045110 C 0.069303 -2.874450 0.855709 H -0.096453 -2.406045 -0.070789 H 0.885706 -2.425450 1.344643 H 0.318202 -3.931897 0.791638 Methylamine-30water-NPT-pos-1_01813 FINAL SINGLE POINT ENERGY -95.737300757821 Magnitude (Debye) : 1.66419 N -1.124322 -2.609716 1.679725 H -0.841076 -1.779389 2.200075 H -1.834916 -2.280155 1.046620 C 0.065952 -2.885788 0.853202 H -0.079264 -2.396102 -0.070130 H 0.890145 -2.446529 1.353885 H 0.321096 -3.936006 0.784962 Methylamine-30water-NPT-pos-1_01814 FINAL SINGLE POINT ENERGY -95.738736741271 Magnitude (Debye) : 1.62126 N -1.123809 -2.603561 1.678481 H -0.847794 -1.786362 2.223161 H -1.842580 -2.261565 1.047415 C 0.062466 -2.897167 0.851164 H -0.059824 -2.383586 -0.080083 H 0.904341 -2.461643 1.367216 H 0.317975 -3.940926 0.773714 Methylamine-30water-NPT-pos-1_01815 FINAL SINGLE POINT ENERGY -95.739357570601 Magnitude (Debye) : 1.56907 N -1.122973 -2.597226 1.677273 H -0.857889 -1.793346 2.245304 H -1.851988 -2.245206 1.049481 C 0.059229 -2.907895 0.849517 H -0.037848 -2.371127 -0.095746 H 0.923171 -2.473599 1.381533 H 0.308512 -3.948249 0.757988 Methylamine-30water-NPT-pos-1_01816 FINAL SINGLE POINT ENERGY -95.739107685404 Magnitude (Debye) : 1.51676 N -1.122041 -2.590796 1.675955 H -0.870238 -1.800261 2.265770 H -1.860390 -2.232204 1.054534 C 0.056657 -2.917287 0.848118 H -0.013260 -2.361851 -0.111064 H 0.940906 -2.485624 1.393347 H 0.292650 -3.958876 0.738195 Methylamine-30water-NPT-pos-1_01817 FINAL SINGLE POINT ENERGY -95.738988620982 Magnitude (Debye) : 1.47256 N -1.121191 -2.584374 1.674410 H -0.883591 -1.806895 2.284120 H -1.866005 -2.223209 1.063227 C 0.055081 -2.924880 0.846831 H 0.013504 -2.358211 -0.121076 H 0.953127 -2.500366 1.400020 H 0.270423 -3.972490 0.715084 Methylamine-30water-NPT-pos-1_01818 FINAL SINGLE POINT ENERGY -95.739731447048 Magnitude (Debye) : 1.44119 N -1.120510 -2.578079 1.672582 H -0.896672 -1.812997 2.300149 H -1.868477 -2.218158 1.074862 C 0.054686 -2.930520 0.845562 H 0.041526 -2.361348 -0.123010 H 0.957501 -2.519496 1.400294 H 0.241915 -3.987483 0.689739 Methylamine-30water-NPT-pos-1_01819 FINAL SINGLE POINT ENERGY -95.741078351230 Magnitude (Debye) : 1.42275 N -1.119981 -2.572038 1.670489 H -0.908272 -1.818349 2.313778 H -1.868901 -2.216252 1.087509 C 0.055479 -2.934343 0.844275 H 0.069586 -2.370878 -0.116603 H 0.953998 -2.543638 1.394448 H 0.207370 -4.001397 0.663517 Methylamine-30water-NPT-pos-1_01820 FINAL SINGLE POINT ENERGY -95.742070203204 Magnitude (Debye) : 1.41292 N -1.119487 -2.566360 1.668202 H -0.917354 -1.822791 2.324942 H -1.869402 -2.216176 1.098506 C 0.057253 -2.936707 0.842978 H 0.096389 -2.384873 -0.104073 H 0.944937 -2.572392 1.384345 H 0.167345 -4.011658 0.637908 Methylamine-30water-NPT-pos-1_01821 FINAL SINGLE POINT ENERGY -95.741935150990 Magnitude (Debye) : 1.40471 N -1.118880 -2.561121 1.665813 H -0.923152 -1.826195 2.333514 H -1.872194 -2.216562 1.105337 C 0.059582 -2.938117 0.841715 H 0.120815 -2.400062 -0.089776 H 0.934838 -2.604498 1.373333 H 0.122794 -4.016305 0.614321 Methylamine-30water-NPT-pos-1_01822 FINAL SINGLE POINT ENERGY -95.741045493178 Magnitude (Debye) : 1.39106 N -1.118061 -2.556346 1.663378 H -0.925239 -1.828413 2.339273 H -1.878334 -2.216566 1.106632 C 0.061872 -2.939118 0.840535 H 0.142138 -2.412448 -0.079156 H 0.929609 -2.638271 1.365674 H 0.075022 -4.014503 0.593853 Methylamine-30water-NPT-pos-1_01823 FINAL SINGLE POINT ENERGY -95.740731495357 Magnitude (Debye) : 1.36783 N -1.117051 -2.552012 1.660892 H -0.923542 -1.829230 2.341940 H -1.886931 -2.216212 1.102727 C 0.063542 -2.940134 0.839462 H 0.160115 -2.418495 -0.076698 H 0.934389 -2.672425 1.365108 H 0.025560 -4.006735 0.577087 Methylamine-30water-NPT-pos-1_01824 FINAL SINGLE POINT ENERGY -95.741493897124 Magnitude (Debye) : 1.33564 N -1.115965 -2.548058 1.658295 H -0.918303 -1.828359 2.341232 H -1.895472 -2.216204 1.095342 C 0.064292 -2.941284 0.838466 H 0.174844 -2.416493 -0.083565 H 0.950613 -2.706859 1.372898 H -0.024001 -3.994680 0.563989 Methylamine-30water-NPT-pos-1_01825 FINAL SINGLE POINT ENERGY -95.742206219537 Magnitude (Debye) : 1.29975 N -1.114932 -2.544411 1.655519 H -0.909997 -1.825473 2.336932 H -1.901014 -2.217393 1.086660 C 0.064240 -2.942362 0.837469 H 0.186522 -2.407121 -0.096785 H 0.974723 -2.742568 1.386985 H -0.072151 -3.980789 0.553931 Methylamine-30water-NPT-pos-1_01826 FINAL SINGLE POINT ENERGY -95.741864627864 Magnitude (Debye) : 1.26827 N -1.114021 -2.541007 1.652536 H -0.899242 -1.820269 2.328941 H -1.901400 -2.220288 1.078405 C 0.063783 -2.943011 0.836371 H 0.195333 -2.392745 -0.110809 H 1.000028 -2.780676 1.403150 H -0.117551 -3.967595 0.545878 Methylamine-30water-NPT-pos-1_01827 FINAL SINGLE POINT ENERGY -95.740819648390 Magnitude (Debye) : 1.24922 N -1.113199 -2.537802 1.649387 H -0.886718 -1.812521 2.317285 H -1.895987 -2.224805 1.071287 C 0.063337 -2.942951 0.835076 H 0.201493 -2.376204 -0.119955 H 1.019746 -2.821610 1.416965 H -0.159017 -3.956921 0.538678 Methylamine-30water-NPT-pos-1_01828 FINAL SINGLE POINT ENERGY -95.740082491061 Magnitude (Debye) : 1.24797 N -1.112330 -2.534767 1.646182 H -0.873116 -1.802104 2.302084 H -1.885821 -2.230238 1.064832 C 0.063166 -2.942101 0.833512 H 0.205320 -2.359872 -0.120129 H 1.028999 -2.864921 1.425110 H -0.195442 -3.949298 0.531329 Methylamine-30water-NPT-pos-1_01829 FINAL SINGLE POINT ENERGY -95.740243901200 Magnitude (Debye) : 1.26594 N -1.111196 -2.531873 1.643084 H -0.859106 -1.788994 2.283512 H -1.873292 -2.235427 1.057571 C 0.063318 -2.940588 0.831635 H 0.207284 -2.345164 -0.109543 H 1.025539 -2.909517 1.425908 H -0.225764 -3.943930 0.523101 Methylamine-30water-NPT-pos-1_01830 FINAL SINGLE POINT ENERGY -95.741082758055 Magnitude (Debye) : 1.30052 N -1.109559 -2.529077 1.640264 H -0.845316 -1.773254 2.261773 H -1.861242 -2.239107 1.047660 C 0.063621 -2.938692 0.829437 H 0.208042 -2.332279 -0.088866 H 1.009912 -2.954011 1.419500 H -0.249080 -3.939206 0.513469 Methylamine-30water-NPT-pos-1_01831 FINAL SINGLE POINT ENERGY -95.741747183351 Magnitude (Debye) : 1.34568 N -1.107264 -2.526322 1.637848 H -0.832321 -1.755041 2.237114 H -1.851707 -2.240412 1.033864 C 0.063710 -2.936790 0.826943 H 0.208467 -2.320089 -0.061087 H 0.985470 -2.997094 1.407907 H -0.264870 -3.933471 0.501944 Methylamine-30water-NPT-pos-1_01832 FINAL SINGLE POINT ENERGY -95.741466490569 Magnitude (Debye) : 1.39371 N -1.104316 -2.523537 1.635871 H -0.820620 -1.734623 2.209826 H -1.844929 -2.239274 1.016405 C 0.063071 -2.935290 0.824204 H 0.209645 -2.306243 -0.030989 H 0.958080 -3.037889 1.394876 H -0.273208 -3.925651 0.487909 Methylamine-30water-NPT-pos-1_01833 FINAL SINGLE POINT ENERGY -95.740620024770 Magnitude (Debye) : 1.43758 N -1.100880 -2.520634 1.634270 H -0.810588 -1.712427 2.180241 H -1.839411 -2.236437 0.997063 C 0.061156 -2.934538 0.821261 H 0.212776 -2.287811 -0.003862 H 0.934877 -3.076136 1.385062 H -0.274869 -3.915581 0.470536 Methylamine-30water-NPT-pos-1_01834 FINAL SINGLE POINT ENERGY -95.740544599028 Magnitude (Debye) : 1.47309 N -1.097198 -2.517519 1.632921 H -0.802451 -1.689087 2.148748 H -1.832953 -2.233107 0.978408 C 0.057628 -2.934701 0.818132 H 0.218916 -2.262680 0.016575 H 0.921531 -3.111929 1.382202 H -0.271263 -3.903994 0.448824 Methylamine-30water-NPT-pos-1_01835 FINAL SINGLE POINT ENERGY -95.741556941960 Magnitude (Debye) : 1.49965 N -1.093496 -2.514113 1.631694 H -0.796254 -1.665450 2.115833 H -1.823885 -2.230519 0.962781 C 0.052602 -2.935715 0.814827 H 0.228637 -2.231135 0.029959 H 0.919265 -3.144961 1.387066 H -0.264177 -3.892196 0.421783 Methylamine-30water-NPT-pos-1_01836 FINAL SINGLE POINT ENERGY -95.742458133769 Magnitude (Debye) : 1.51996 N -1.089925 -2.510365 1.630490 H -0.791839 -1.642506 2.082122 H -1.811828 -2.229616 0.951530 C 0.046663 -2.937340 0.811363 H 0.241825 -2.196261 0.039186 H 0.924441 -3.174014 1.397079 H -0.255409 -3.881446 0.388739 Methylamine-30water-NPT-pos-1_01837 FINAL SINGLE POINT ENERGY -95.742367460772 Magnitude (Debye) : 1.53846 N -1.086537 -2.506250 1.629249 H -0.788845 -1.621211 2.048399 H -1.797900 -2.230883 0.944691 C 0.040604 -2.939278 0.807759 H 0.257780 -2.162709 0.048538 H 0.931093 -3.197346 1.407993 H -0.246395 -3.872211 0.349718 Methylamine-30water-NPT-pos-1_01838 FINAL SINGLE POINT ENERGY -95.741594516098 Magnitude (Debye) : 1.55941 N -1.083300 -2.501769 1.627949 H -0.786740 -1.602261 2.015566 H -1.784465 -2.234323 0.941082 C 0.035152 -2.941282 0.804001 H 0.275526 -2.134962 0.061706 H 0.933791 -3.213519 1.415852 H -0.238010 -3.863691 0.305719 Methylamine-30water-NPT-pos-1_01839 FINAL SINGLE POINT ENERGY -95.740962669345 Magnitude (Debye) : 1.58534 N -1.080134 -2.496944 1.626591 H -0.784899 -1.585933 1.984559 H -1.774515 -2.239610 0.938804 C 0.030816 -2.943211 0.800028 H 0.294107 -2.116100 0.080752 H 0.929144 -3.221994 1.418094 H -0.230629 -3.854007 0.258713 Methylamine-30water-NPT-pos-1_01840 FINAL SINGLE POINT ENERGY -95.740906045133 Magnitude (Debye) : 1.61624 N -1.076976 -2.491816 1.625164 H -0.782735 -1.572055 1.956247 H -1.770698 -2.246375 0.936118 C 0.027852 -2.945028 0.795748 H 0.312830 -2.107220 0.105843 H 0.916235 -3.223375 1.413942 H -0.224336 -3.840961 0.211305 Methylamine-30water-NPT-pos-1_01841 FINAL SINGLE POINT ENERGY -95.741030371798 Magnitude (Debye) : 1.64932 N -1.073844 -2.486442 1.623606 H -0.779829 -1.560157 1.931326 H -1.774309 -2.254515 0.932415 C 0.026262 -2.946763 0.791054 H 0.331433 -2.107235 0.135362 H 0.896673 -3.219462 1.404495 H -0.219164 -3.822907 0.166186 Methylamine-30water-NPT-pos-1_01842 FINAL SINGLE POINT ENERGY -95.740427442451 Magnitude (Debye) : 1.67923 N -1.070868 -2.480877 1.621784 H -0.776024 -1.549701 1.910227 H -1.784780 -2.264281 0.928672 C 0.025798 -2.948483 0.785845 H 0.350204 -2.112943 0.166201 H 0.874419 -3.213144 1.392659 H -0.215239 -3.799358 0.125587 Methylamine-30water-NPT-pos-1_01843 FINAL SINGLE POINT ENERGY -95.738831704619 Magnitude (Debye) : 1.69926 N -1.068245 -2.475178 1.619523 H -0.771466 -1.540308 1.893090 H -1.800039 -2.276070 0.927025 C 0.026026 -2.950237 0.780053 H 0.369973 -2.119561 0.194377 H 0.855064 -3.208047 1.382643 H -0.212856 -3.771195 0.090869 Methylamine-30water-NPT-pos-1_01844 FINAL SINGLE POINT ENERGY -95.737334030439 Magnitude (Debye) : 1.70321 N -1.066163 -2.469410 1.616669 H -0.766585 -1.531887 1.879794 H -1.817441 -2.290116 0.929804 C 0.026492 -2.952014 0.773679 H 0.391804 -2.122093 0.216165 H 0.843954 -3.207747 1.378555 H -0.212476 -3.740557 0.062292 Methylamine-30water-NPT-pos-1_01845 FINAL SINGLE POINT ENERGY -95.737104755075 Magnitude (Debye) : 1.68767 N -1.064728 -2.463651 1.613129 H -0.762033 -1.524599 1.870026 H -1.834690 -2.306295 0.938637 C 0.026992 -2.953664 0.766861 H 0.416307 -2.117418 0.229526 H 0.843427 -3.214651 1.382255 H -0.214680 -3.710447 0.039016 Methylamine-30water-NPT-pos-1_01846 FINAL SINGLE POINT ENERGY -95.737756921514 Magnitude (Debye) : 1.65354 N -1.063911 -2.457982 1.608894 H -0.758561 -1.518691 1.863352 H -1.850462 -2.324103 0.953940 C 0.027741 -2.954866 0.759889 H 0.442947 -2.105843 0.234921 H 0.851288 -3.229261 1.392023 H -0.220030 -3.684052 0.019445 Methylamine-30water-NPT-pos-1_01847 FINAL SINGLE POINT ENERGY -95.738181197874 Magnitude (Debye) : 1.60569 N -1.063543 -2.452479 1.604030 H -0.756900 -1.514285 1.859282 H -1.864672 -2.342774 0.974819 C 0.029239 -2.955193 0.753116 H 0.470003 -2.090775 0.234786 H 0.862162 -3.250394 1.403456 H -0.228854 -3.663860 0.001955 Methylamine-30water-NPT-pos-1_01848 FINAL SINGLE POINT ENERGY -95.738150978938 Magnitude (Debye) : 1.55081 N -1.063337 -2.447208 1.598662 H -0.757648 -1.511198 1.857324 H -1.878400 -2.361452 0.999320 C 0.031983 -2.954274 0.746810 H 0.495233 -2.076860 0.232192 H 0.870257 -3.276038 1.411638 H -0.241003 -3.650853 -0.014197 Methylamine-30water-NPT-pos-1_01849 FINAL SINGLE POINT ENERGY -95.738292295922 Magnitude (Debye) : 1.49487 N -1.062960 -2.442234 1.592944 H -0.761209 -1.508892 1.857042 H -1.893356 -2.379412 1.025020 C 0.036243 -2.951928 0.741066 H 0.516659 -2.068161 0.229721 H 0.871293 -3.304120 1.412814 H -0.255729 -3.644254 -0.028365 Methylamine-30water-NPT-pos-1_01850 FINAL SINGLE POINT ENERGY -95.739187417778 Magnitude (Debye) : 1.44161 N -1.062121 -2.437621 1.587017 H -0.767778 -1.506565 1.858077 H -1.910892 -2.396230 1.049850 C 0.041991 -2.948208 0.735806 H 0.533075 -2.067122 0.228930 H 0.863207 -3.332986 1.405102 H -0.271801 -3.641984 -0.038825 Methylamine-30water-NPT-pos-1_01851 FINAL SINGLE POINT ENERGY -95.740699153387 Magnitude (Debye) : 1.39244 N -1.060662 -2.433432 1.580977 H -0.777367 -1.503362 1.860134 H -1.930939 -2.411819 1.072781 C 0.048915 -2.943352 0.730852 H 0.544303 -2.074167 0.230197 H 0.846235 -3.361692 1.388647 H -0.287827 -3.641524 -0.043653 Methylamine-30water-NPT-pos-1_01852 FINAL SINGLE POINT ENERGY -95.741957344547 Magnitude (Debye) : 1.34701 N -1.058589 -2.429715 1.574874 H -0.789872 -1.498661 1.862912 H -1.951621 -2.426323 1.093891 C 0.056474 -2.937716 0.725997 H 0.551310 -2.087608 0.232725 H 0.822778 -3.390196 1.365521 H -0.302635 -3.640696 -0.041639 Methylamine-30water-NPT-pos-1_01853 FINAL SINGLE POINT ENERGY -95.742066778458 Magnitude (Debye) : 1.30404 N -1.056017 -2.426490 1.568765 H -0.805118 -1.492335 1.866028 H -1.969915 -2.440013 1.113839 C 0.063955 -2.931699 0.721072 H 0.556192 -2.103836 0.234662 H 0.796990 -3.419434 1.339359 H -0.315575 -3.638138 -0.032847 Methylamine-30water-NPT-pos-1_01854 FINAL SINGLE POINT ENERGY -95.741130094240 Magnitude (Debye) : 1.26236 N -1.053069 -2.423734 1.562747 H -0.822853 -1.484850 1.868974 H -1.982892 -2.453228 1.133182 C 0.070605 -2.925688 0.716004 H 0.561847 -2.118056 0.233503 H 0.773750 -3.450971 1.314473 H -0.326696 -3.633488 -0.018789 Methylamine-30water-NPT-pos-1_01855 FINAL SINGLE POINT ENERGY -95.740173483171 Magnitude (Debye) : 1.22210 N -1.049796 -2.421365 1.556966 H -0.842681 -1.477117 1.871141 H -1.988787 -2.466385 1.151905 C 0.075831 -2.919980 0.710864 H 0.571074 -2.125914 0.227019 H 0.756921 -3.485894 1.294327 H -0.336749 -3.627321 -0.002246 Methylamine-30water-NPT-pos-1_01856 FINAL SINGLE POINT ENERGY -95.739768990892 Magnitude (Debye) : 1.18518 N -1.046139 -2.419247 1.551588 H -0.863993 -1.470148 1.871912 H -1.987561 -2.479999 1.169283 C 0.079425 -2.914733 0.705848 H 0.585268 -2.125626 0.214508 H 0.747743 -3.523372 1.280086 H -0.346981 -3.620844 0.013254 Methylamine-30water-NPT-pos-1_01857 FINAL SINGLE POINT ENERGY -95.739329179602 Magnitude (Debye) : 1.15433 N -1.041940 -2.417214 1.546770 H -0.885958 -1.464655 1.870794 H -1.980920 -2.494695 1.184006 C 0.081593 -2.909963 0.701181 H 0.603586 -2.119027 0.197472 H 0.744716 -3.560178 1.270482 H -0.358669 -3.615318 0.024297 Methylamine-30water-NPT-pos-1_01858 FINAL SINGLE POINT ENERGY -95.738327045428 Magnitude (Debye) : 1.13133 N -1.036999 -2.415113 1.542633 H -0.907586 -1.460752 1.867539 H -1.971730 -2.511166 1.194516 C 0.082768 -2.905623 0.696988 H 0.623383 -2.110488 0.179002 H 0.744948 -3.591771 1.263013 H -0.372528 -3.611327 0.028549 Methylamine-30water-NPT-pos-1_01859 FINAL SINGLE POINT ENERGY -95.737188030797 Magnitude (Debye) : 1.11602 N -1.031166 -2.412843 1.539233 H -0.927843 -1.457889 1.862173 H -1.962848 -2.530054 1.199544 C 0.083360 -2.901714 0.693244 H 0.641453 -2.104727 0.162446 H 0.745639 -3.613955 1.255312 H -0.388263 -3.608281 0.025412 Methylamine-30water-NPT-pos-1_01860 FINAL SINGLE POINT ENERGY -95.736708494972 Magnitude (Debye) : 1.10690 N -1.024436 -2.410381 1.536562 H -0.945804 -1.455020 1.854915 H -1.955716 -2.551731 1.198651 C 0.083613 -2.898338 0.689791 H 0.655126 -2.105143 0.150339 H 0.744918 -3.624038 1.245887 H -0.404579 -3.604559 0.015966 Methylamine-30water-NPT-pos-1_01861 FINAL SINGLE POINT ENERGY -95.737177021249 Magnitude (Debye) : 1.10288 N -1.016990 -2.407785 1.534551 H -0.960806 -1.450987 1.846001 H -1.949612 -2.576030 1.192493 C 0.083585 -2.895662 0.686408 H 0.662862 -2.113090 0.143913 H 0.742120 -3.621326 1.234356 H -0.419623 -3.598200 0.002336 Methylamine-30water-NPT-pos-1_01862 FINAL SINGLE POINT ENERGY -95.738169473924 Magnitude (Debye) : 1.10470 N -1.009138 -2.405163 1.533114 H -0.972530 -1.444987 1.835474 H -1.942165 -2.602158 1.182646 C 0.083175 -2.893856 0.682868 H 0.664491 -2.127717 0.142949 H 0.737856 -3.607263 1.221454 H -0.431584 -3.587713 -0.013110 Methylamine-30water-NPT-pos-1_01863 FINAL SINGLE POINT ENERGY -95.738872008053 Magnitude (Debye) : 1.11468 N -1.001219 -2.402624 1.532186 H -0.980970 -1.436925 1.823071 H -1.930724 -2.628854 1.171112 C 0.082163 -2.893034 0.678993 H 0.661263 -2.146088 0.145820 H 0.733966 -3.585295 1.208954 H -0.439171 -3.572607 -0.028377 Methylamine-30water-NPT-pos-1_01864 FINAL SINGLE POINT ENERGY -95.738842413755 Magnitude (Debye) : 1.13488 N -0.993493 -2.400229 1.531736 H -0.986344 -1.427456 1.808251 H -1.913663 -2.654729 1.159792 C 0.080253 -2.893213 0.674686 H 0.655639 -2.163618 0.149769 H 0.733220 -3.560303 1.199363 H -0.441893 -3.553597 -0.042223 Methylamine-30water-NPT-pos-1_01865 FINAL SINGLE POINT ENERGY -95.738519706157 Magnitude (Debye) : 1.16503 N -0.986088 -2.397970 1.531756 H -0.988975 -1.417700 1.790384 H -1.891107 -2.678604 1.150102 C 0.077196 -2.894301 0.669954 H 0.650590 -2.175165 0.151657 H 0.738444 -3.537336 1.195147 H -0.440166 -3.532554 -0.054337 Methylamine-30water-NPT-pos-1_01866 FINAL SINGLE POINT ENERGY -95.738610310046 Magnitude (Debye) : 1.20226 N -0.978992 -2.395790 1.532247 H -0.989227 -1.408766 1.768978 H -1.865050 -2.699760 1.142770 C 0.072993 -2.896102 0.664920 H 0.648283 -2.176889 0.149245 H 0.751069 -3.519810 1.197489 H -0.435236 -3.512278 -0.065349 Methylamine-30water-NPT-pos-1_01867 FINAL SINGLE POINT ENERGY -95.738901948247 Magnitude (Debye) : 1.24269 N -0.972083 -2.393615 1.533202 H -0.987476 -1.401315 1.743836 H -1.838932 -2.718027 1.137865 C 0.068062 -2.898327 0.659798 H 0.648798 -2.168016 0.142374 H 0.769955 -3.508297 1.205319 H -0.428856 -3.496002 -0.076554 Methylamine-30water-NPT-pos-1_01868 FINAL SINGLE POINT ENERGY -95.738645785471 Magnitude (Debye) : 1.28321 N -0.965201 -2.391406 1.534603 H -0.984120 -1.395322 1.715108 H -1.816689 -2.733645 1.135087 C 0.063170 -2.900629 0.654814 H 0.650005 -2.151082 0.132979 H 0.791648 -3.500964 1.215578 H -0.422699 -3.486628 -0.089240 Methylamine-30water-NPT-pos-1_01869 FINAL SINGLE POINT ENERGY -95.737825839036 Magnitude (Debye) : 1.32200 N -0.958233 -2.389196 1.536396 H -0.979580 -1.390142 1.683211 H -1.801408 -2.746863 1.134284 C 0.059146 -2.902688 0.650121 H 0.648732 -2.130492 0.123922 H 0.811877 -3.495111 1.224513 H -0.417667 -3.485854 -0.103741 Methylamine-30water-NPT-pos-1_01870 FINAL SINGLE POINT ENERGY -95.737147835380 Magnitude (Debye) : 1.35815 N -0.951196 -2.387090 1.538490 H -0.974290 -1.384870 1.648687 H -1.794200 -2.757474 1.135913 C 0.056617 -2.904312 0.645730 H 0.642168 -2.110711 0.117696 H 0.827039 -3.488498 1.228936 H -0.413512 -3.493660 -0.118790 Methylamine-30water-NPT-pos-1_01871 FINAL SINGLE POINT ENERGY -95.737217214880 Magnitude (Debye) : 1.39137 N -0.944239 -2.385239 1.540768 H -0.968685 -1.378896 1.612053 H -1.794004 -2.764698 1.141075 C 0.055885 -2.905477 0.641522 H 0.628701 -2.095088 0.115699 H 0.835028 -3.479940 1.226920 H -0.409091 -3.508513 -0.131750 Methylamine-30water-NPT-pos-1_01872 FINAL SINGLE POINT ENERGY -95.738119569744 Magnitude (Debye) : 1.42209 N -0.937589 -2.383767 1.543127 H -0.963169 -1.372376 1.573758 H -1.798388 -2.767544 1.151069 C 0.056937 -2.906298 0.637318 H 0.608197 -2.085303 0.118003 H 0.835532 -3.469429 1.218030 H -0.403039 -3.528086 -0.139595 Methylamine-30water-NPT-pos-1_01873 FINAL SINGLE POINT ENERGY -95.739355628577 Magnitude (Debye) : 1.45122 N -0.931454 -2.382694 1.545494 H -0.958075 -1.366318 1.534265 H -1.804684 -2.765342 1.166812 C 0.059494 -2.906954 0.632958 H 0.581977 -2.081148 0.123368 H 0.830101 -3.458039 1.203358 H -0.394432 -3.550024 -0.139984 Methylamine-30water-NPT-pos-1_01874 FINAL SINGLE POINT ENERGY -95.740113769526 Magnitude (Debye) : 1.47924 N -0.925957 -2.381915 1.547819 H -0.953633 -1.362215 1.494192 H -1.810880 -2.758150 1.188465 C 0.063057 -2.907629 0.628349 H 0.552592 -2.080538 0.129379 H 0.822037 -3.447723 1.185417 H -0.383143 -3.572479 -0.131937 Methylamine-30water-NPT-pos-1_01875 FINAL SINGLE POINT ENERGY -95.739960990599 Magnitude (Debye) : 1.50541 N -0.921102 -2.381233 1.550075 H -0.949972 -1.361429 1.454397 H -1.816090 -2.746905 1.215369 C 0.067000 -2.908479 0.623499 H 0.523327 -2.079975 0.132817 H 0.815896 -3.440881 1.167719 H -0.369930 -3.594397 -0.116064 Methylamine-30water-NPT-pos-1_01876 FINAL SINGLE POINT ENERGY -95.739369142555 Magnitude (Debye) : 1.52809 N -0.916779 -2.380420 1.552250 H -0.947131 -1.364615 1.415930 H -1.820597 -2.733320 1.246218 C 0.070730 -2.909609 0.618521 H 0.497310 -2.075823 0.130479 H 0.816218 -3.439456 1.153785 H -0.356294 -3.615625 -0.094411 Methylamine-30water-NPT-pos-1_01877 FINAL SINGLE POINT ENERGY -95.739001681972 Magnitude (Debye) : 1.54564 N -0.912800 -2.379287 1.554339 H -0.945106 -1.371399 1.379893 H -1.825476 -2.719561 1.279401 C 0.073909 -2.911051 0.613635 H 0.476447 -2.066299 0.120360 H 0.825657 -3.443697 1.145723 H -0.344158 -3.636799 -0.069973 Methylamine-30water-NPT-pos-1_01878 FINAL SINGLE POINT ENERGY -95.738670518794 Magnitude (Debye) : 1.55708 N -0.908959 -2.377723 1.556336 H -0.943897 -1.380407 1.347260 H -1.831811 -2.707767 1.313410 C 0.076569 -2.912754 0.609107 H 0.460864 -2.052905 0.102494 H 0.843710 -3.451477 1.143322 H -0.335377 -3.658927 -0.045907 Methylamine-30water-NPT-pos-1_01879 FINAL SINGLE POINT ENERGY -95.737808530504 Magnitude (Debye) : 1.56189 N -0.905106 -2.375717 1.558222 H -0.943555 -1.389612 1.318733 H -1.839777 -2.699584 1.347135 C 0.079009 -2.914636 0.605171 H 0.449306 -2.039964 0.078757 H 0.867183 -3.458963 1.144464 H -0.331182 -3.682667 -0.024614 Methylamine-30water-NPT-pos-1_01880 FINAL SINGLE POINT ENERGY -95.736457134313 Magnitude (Debye) : 1.55982 N -0.901193 -2.373342 1.559975 H -0.944216 -1.396936 1.294724 H -1.848151 -2.695920 1.379926 C 0.081558 -2.916694 0.601952 H 0.440043 -2.032668 0.051845 H 0.891852 -3.462119 1.146371 H -0.331784 -3.707645 -0.007081 Methylamine-30water-NPT-pos-1_01881 FINAL SINGLE POINT ENERGY -95.735327483953 Magnitude (Debye) : 1.55102 N -0.897255 -2.370698 1.561574 H -0.946089 -1.400933 1.275432 H -1.854606 -2.696980 1.411419 C 0.084411 -2.919056 0.599459 H 0.431582 -2.035183 0.024255 H 0.913956 -3.457919 1.146668 H -0.336383 -3.732285 0.007139 Methylamine-30water-NPT-pos-1_01882 FINAL SINGLE POINT ENERGY -95.735162055959 Magnitude (Debye) : 1.53669 N -0.893349 -2.367841 1.562995 H -0.949407 -1.401248 1.260964 H -1.856589 -2.702503 1.441288 C 0.087578 -2.921939 0.597621 H 0.422965 -2.049610 -0.002323 H 0.930998 -3.444857 1.143901 H -0.343546 -3.754313 0.019383 Methylamine-30water-NPT-pos-1_01883 FINAL SINGLE POINT ENERGY -95.736173415660 Magnitude (Debye) : 1.51933 N -0.889485 -2.364743 1.564204 H -0.954364 -1.398632 1.251390 H -1.852235 -2.712046 1.469105 C 0.090894 -2.925564 0.596351 H 0.413829 -2.075670 -0.027303 H 0.942064 -3.422990 1.137708 H -0.351707 -3.771584 0.031192 Methylamine-30water-NPT-pos-1_01884 FINAL SINGLE POINT ENERGY -95.737868303297 Magnitude (Debye) : 1.50217 N -0.885591 -2.361297 1.565156 H -0.961066 -1.394505 1.246706 H -1.840967 -2.725221 1.494353 C 0.094058 -2.930082 0.595582 H 0.404341 -2.110843 -0.051307 H 0.947963 -3.393809 1.128868 H -0.359574 -3.782806 0.043818 Methylamine-30water-NPT-pos-1_01885 FINAL SINGLE POINT ENERGY -95.739416531942 Magnitude (Debye) : 1.48766 N -0.881511 -2.357373 1.565804 H -0.969531 -1.390330 1.246709 H -1.823660 -2.741845 1.516533 C 0.096659 -2.935535 0.595286 H 0.395036 -2.150919 -0.076058 H 0.951215 -3.359985 1.119238 H -0.366370 -3.787983 0.057998 Methylamine-30water-NPT-pos-1_01886 FINAL SINGLE POINT ENERGY -95.740394004319 Magnitude (Debye) : 1.47601 N -0.877039 -2.352877 1.566119 H -0.979717 -1.387085 1.250897 H -1.802335 -2.761952 1.535301 C 0.098257 -2.941826 0.595468 H 0.386502 -2.191108 -0.103824 H 0.955631 -3.324869 1.111425 H -0.371934 -3.788582 0.073896 Methylamine-30water-NPT-pos-1_01887 FINAL SINGLE POINT ENERGY -95.741064078144 Magnitude (Debye) : 1.46511 N -0.871969 -2.347785 1.566087 H -0.991574 -1.384977 1.258428 H -1.779412 -2.785611 1.550576 C 0.098516 -2.948687 0.596127 H 0.378945 -2.227591 -0.136293 H 0.965062 -3.291605 1.107935 H -0.376701 -3.787398 0.091174 Methylamine-30water-NPT-pos-1_01888 FINAL SINGLE POINT ENERGY -95.741677070928 Magnitude (Debye) : 1.45227 N -0.866167 -2.342189 1.565718 H -1.005090 -1.383465 1.268180 H -1.756734 -2.812555 1.562557 C 0.097383 -2.955705 0.597246 H 0.371864 -2.258814 -0.173292 H 0.981442 -3.262185 1.109937 H -0.381507 -3.788080 0.109196 Methylamine-30water-NPT-pos-1_01889 FINAL SINGLE POINT ENERGY -95.741834367318 Magnitude (Debye) : 1.43654 N -0.859622 -2.336305 1.565041 H -1.020303 -1.381597 1.278888 H -1.734851 -2.841795 1.571661 C 0.095158 -2.962433 0.598783 H 0.364141 -2.285588 -0.212386 H 1.003425 -3.237120 1.116483 H -0.387179 -3.794223 0.127415 Methylamine-30water-NPT-pos-1_01890 FINAL SINGLE POINT ENERGY -95.741117989456 Magnitude (Debye) : 1.41941 N -0.852447 -2.330434 1.564110 H -1.037237 -1.378592 1.289331 H -1.713046 -2.871502 1.578460 C 0.092368 -2.968528 0.600663 H 0.354485 -2.310029 -0.249726 H 1.026937 -3.215976 1.124925 H -0.393970 -3.808189 0.145845 Methylamine-30water-NPT-pos-1_01891 FINAL SINGLE POINT ENERGY -95.739748727301 Magnitude (Debye) : 1.40338 N -0.844830 -2.324872 1.562975 H -1.055756 -1.374422 1.298485 H -1.690068 -2.899320 1.583622 C 0.089532 -2.973830 0.602756 H 0.341902 -2.334286 -0.281431 H 1.047106 -3.198133 1.132117 H -0.401152 -3.830165 0.165348 Methylamine-30water-NPT-pos-1_01892 FINAL SINGLE POINT ENERGY -95.738396402040 Magnitude (Debye) : 1.39035 N -0.836960 -2.319804 1.561673 H -1.075424 -1.370059 1.305580 H -1.665039 -2.922958 1.587893 C 0.086998 -2.978369 0.604883 H 0.325941 -2.359735 -0.304659 H 1.060030 -3.183185 1.135456 H -0.407099 -3.858114 0.187423 Methylamine-30water-NPT-pos-1_01893 FINAL SINGLE POINT ENERGY -95.737650814528 Magnitude (Debye) : 1.38124 N -0.828977 -2.315270 1.560219 H -1.095475 -1.367191 1.310034 H -1.638086 -2.940805 1.592098 C 0.084907 -2.982299 0.606866 H 0.306734 -2.386688 -0.318180 H 1.063687 -3.170996 1.133412 H -0.409846 -3.888609 0.213620 Methylamine-30water-NPT-pos-1_01894 FINAL SINGLE POINT ENERGY -95.737609820121 Magnitude (Debye) : 1.37660 N -0.820956 -2.311180 1.558628 H -1.114946 -1.367570 1.311332 H -1.610529 -2.952332 1.597134 C 0.083221 -2.985835 0.608578 H 0.284904 -2.414398 -0.322606 H 1.058261 -3.161632 1.125715 H -0.407755 -3.917997 0.244948 Methylamine-30water-NPT-pos-1_01895 FINAL SINGLE POINT ENERGY -95.737825254959 Magnitude (Debye) : 1.37707 N -0.812908 -2.307384 1.556938 H -1.132884 -1.372311 1.308935 H -1.584679 -2.958189 1.603944 C 0.081764 -2.989210 0.609990 H 0.261397 -2.441219 -0.320415 H 1.046185 -3.155283 1.113373 H -0.399975 -3.943348 0.281568 Methylamine-30water-NPT-pos-1_01896 FINAL SINGLE POINT ENERGY -95.737770556557 Magnitude (Debye) : 1.38302 N -0.804801 -2.303736 1.555211 H -1.148569 -1.381441 1.302236 H -1.563234 -2.959887 1.613458 C 0.080256 -2.992632 0.611165 H 0.237272 -2.464934 -0.315649 H 1.031934 -3.152165 1.098521 H -0.386643 -3.963023 0.322741 Methylamine-30water-NPT-pos-1_01897 FINAL SINGLE POINT ENERGY -95.737468925125 Magnitude (Debye) : 1.39407 N -0.796613 -2.300165 1.553544 H -1.161655 -1.393845 1.290586 H -1.548372 -2.959083 1.626480 C 0.078387 -2.996241 0.612228 H 0.213452 -2.483368 -0.312997 H 1.021224 -3.152345 1.083936 H -0.368879 -3.976952 0.366967 Methylamine-30water-NPT-pos-1_01898 FINAL SINGLE POINT ENERGY -95.737492322684 Magnitude (Debye) : 1.40903 N -0.788386 -2.296723 1.552064 H -1.172150 -1.407663 1.273375 H -1.540850 -2.956734 1.643548 C 0.075959 -3.000081 0.613311 H 0.190508 -2.495280 -0.316150 H 1.019258 -3.155473 1.072047 H -0.348619 -3.986646 0.412230 Methylamine-30water-NPT-pos-1_01899 FINAL SINGLE POINT ENERGY -95.738030130312 Magnitude (Debye) : 1.42658 N -0.780262 -2.293562 1.550917 H -1.180236 -1.421026 1.250205 H -1.539615 -2.952642 1.664786 C 0.073038 -3.004078 0.614498 H 0.168597 -2.501137 -0.326147 H 1.028441 -3.160505 1.063769 H -0.328250 -3.994827 0.456334 Methylamine-30water-NPT-pos-1_01900 FINAL SINGLE POINT ENERGY -95.738493949508 Magnitude (Debye) : 1.44563 N -0.772462 -2.290835 1.550231 H -1.185940 -1.432890 1.221112 H -1.542196 -2.945730 1.689828 C 0.070000 -3.008087 0.615794 H 0.147629 -2.503132 -0.340948 H 1.047188 -3.165684 1.058042 H -0.310044 -4.004499 0.497275 Methylamine-30water-NPT-pos-1_01901 FINAL SINGLE POINT ENERGY -95.738383607197 Magnitude (Debye) : 1.46479 N -0.765231 -2.288577 1.550074 H -1.188895 -1.443492 1.186759 H -1.545608 -2.934766 1.717875 C 0.067374 -3.011977 0.617148 H 0.127501 -2.504363 -0.356596 H 1.070923 -3.168929 1.052516 H -0.295530 -4.017610 0.533516 Methylamine-30water-NPT-pos-1_01902 FINAL SINGLE POINT ENERGY -95.737911943725 Magnitude (Debye) : 1.48183 N -0.758770 -2.286658 1.550428 H -1.188395 -1.454136 1.148484 H -1.547275 -2.919053 1.747885 C 0.065634 -3.015735 0.618478 H 0.108240 -2.507794 -0.368972 H 1.094232 -3.168400 1.044724 H -0.285138 -4.034008 0.564039 Methylamine-30water-NPT-pos-1_01903 FINAL SINGLE POINT ENERGY -95.737694105437 Magnitude (Debye) : 1.49427 N -0.753181 -2.284811 1.551185 H -1.183729 -1.466459 1.108131 H -1.545650 -2.898807 1.778835 C 0.065068 -3.019489 0.619728 H 0.089989 -2.515528 -0.375119 H 1.112608 -3.162882 1.032914 H -0.278306 -4.051475 0.588224 Methylamine-30water-NPT-pos-1_01904 FINAL SINGLE POINT ENERGY -95.738136122404 Magnitude (Debye) : 1.50095 N -0.748439 -2.282715 1.552177 H -1.174588 -1.481637 1.067737 H -1.540491 -2.875228 1.809944 C 0.065765 -3.023464 0.620907 H 0.072919 -2.528492 -0.373913 H 1.123302 -3.151939 1.016386 H -0.273933 -4.066804 0.605722 Methylamine-30water-NPT-pos-1_01905 FINAL SINGLE POINT ENERGY -95.739085350064 Magnitude (Debye) : 1.50312 N -0.744390 -2.280071 1.553205 H -1.161339 -1.499860 1.029203 H -1.532757 -2.850278 1.840819 C 0.067638 -3.027904 0.622110 H 0.057107 -2.546376 -0.366308 H 1.125648 -3.135870 0.995516 H -0.270854 -4.077161 0.616445 Methylamine-30water-NPT-pos-1_01906 FINAL SINGLE POINT ENERGY -95.739891681720 Magnitude (Debye) : 1.50374 N -0.740784 -2.276663 1.554077 H -1.145105 -1.520183 0.993998 H -1.524117 -2.826188 1.871425 C 0.070454 -3.033003 0.623510 H 0.042451 -2.567735 -0.355245 H 1.121162 -3.115590 0.971666 H -0.268169 -4.081094 0.620635 Methylamine-30water-NPT-pos-1_01907 FINAL SINGLE POINT ENERGY -95.739881395597 Magnitude (Debye) : 1.50546 N -0.737348 -2.272413 1.554654 H -1.127653 -1.540730 0.962981 H -1.516136 -2.804799 1.901825 C 0.073863 -3.038868 0.625325 H 0.028622 -2.590328 -0.345083 H 1.113459 -3.092440 0.946978 H -0.265404 -4.079033 0.618917 Methylamine-30water-NPT-pos-1_01908 FINAL SINGLE POINT ENERGY -95.739043642949 Magnitude (Debye) : 1.50853 N -0.733869 -2.267402 1.554882 H -1.111116 -1.559170 0.936422 H -1.509434 -2.786988 1.931781 C 0.077447 -3.045496 0.627742 H 0.015145 -2.611775 -0.340290 H 1.107632 -3.067923 0.923972 H -0.262543 -4.073329 0.612308 Methylamine-30water-NPT-pos-1_01909 FINAL SINGLE POINT ENERGY -95.738009497432 Magnitude (Debye) : 1.51067 N -0.730238 -2.261825 1.554787 H -1.097601 -1.573347 0.914277 H -1.503349 -2.772499 1.960475 C 0.080827 -3.052721 0.630812 H 0.001630 -2.630414 -0.343555 H 1.108636 -3.043410 0.904855 H -0.259922 -4.067747 0.602126 Methylamine-30water-NPT-pos-1_01910 FINAL SINGLE POINT ENERGY -95.737336745715 Magnitude (Debye) : 1.50897 N -0.726434 -2.255906 1.554418 H -1.088760 -1.581892 0.896608 H -1.496344 -2.760288 1.986598 C 0.083803 -3.060214 0.634395 H -0.011913 -2.645870 -0.354370 H 1.118927 -3.020020 0.890770 H -0.257934 -4.066334 0.589836 Methylamine-30water-NPT-pos-1_01911 FINAL SINGLE POINT ENERGY -95.736938808120 Magnitude (Debye) : 1.50235 N -0.722471 -2.249807 1.553775 H -1.085472 -1.584549 0.883902 H -1.486843 -2.749156 2.008772 C 0.086427 -3.067564 0.638205 H -0.024919 -2.658915 -0.369270 H 1.136960 -2.998771 0.881511 H -0.256602 -4.071856 0.576903 Methylamine-30water-NPT-pos-1_01912 FINAL SINGLE POINT ENERGY -95.736481293982 Magnitude (Debye) : 1.49218 N -0.718350 -2.243592 1.552785 H -1.087781 -1.582085 0.877041 H -1.473970 -2.738298 2.026081 C 0.088915 -3.074419 0.641901 H -0.036412 -2.670787 -0.383479 H 1.157997 -2.980784 0.875955 H -0.255244 -4.084517 0.564742 Methylamine-30water-NPT-pos-1_01913 FINAL SINGLE POINT ENERGY -95.736024277452 Magnitude (Debye) : 1.48085 N -0.714027 -2.237253 1.551311 H -1.095054 -1.575842 0.876918 H -1.457924 -2.727591 2.038454 C 0.091490 -3.080574 0.645178 H -0.045327 -2.682545 -0.392706 H 1.176424 -2.967243 0.872779 H -0.252532 -4.101896 0.554718 Methylamine-30water-NPT-pos-1_01914 FINAL SINGLE POINT ENERGY -95.735997842786 Magnitude (Debye) : 1.47008 N -0.709407 -2.230741 1.549201 H -1.106247 -1.567217 0.883940 H -1.439942 -2.717619 2.046757 C 0.094283 -3.085967 0.647819 H -0.050823 -2.694712 -0.394290 H 1.187774 -2.959159 0.870968 H -0.246975 -4.120118 0.548092 Methylamine-30water-NPT-pos-1_01915 FINAL SINGLE POINT ENERGY -95.736750314005 Magnitude (Debye) : 1.46022 N -0.704367 -2.224025 1.546343 H -1.120179 -1.557261 0.897681 H -1.421871 -2.709425 2.052553 C 0.097307 -3.090612 0.649723 H -0.052484 -2.707167 -0.387710 H 1.189749 -2.957143 0.869999 H -0.237470 -4.135395 0.545920 Methylamine-30water-NPT-pos-1_01916 FINAL SINGLE POINT ENERGY -95.738113968187 Magnitude (Debye) : 1.45042 N -0.698806 -2.217135 1.542723 H -1.135744 -1.546525 0.916815 H -1.405426 -2.704051 2.057564 C 0.100478 -3.094563 0.650930 H -0.050392 -2.719170 -0.374697 H 1.182561 -2.961271 0.869882 H -0.223675 -4.145183 0.548940 Methylamine-30water-NPT-pos-1_01917 FINAL SINGLE POINT ENERGY -95.739361170442 Magnitude (Debye) : 1.43924 N -0.692698 -2.210205 1.538463 H -1.152017 -1.535142 0.939343 H -1.391381 -2.701991 2.063005 C 0.103623 -3.097888 0.651613 H -0.045089 -2.729492 -0.359014 H 1.168936 -2.971043 0.871129 H -0.206153 -4.148744 0.557510 Methylamine-30water-NPT-pos-1_01918 FINAL SINGLE POINT ENERGY -95.739824746521 Magnitude (Debye) : 1.42518 N -0.686123 -2.203451 1.533814 H -1.168217 -1.523121 0.963035 H -1.379188 -2.702866 2.069137 C 0.106495 -3.100633 0.652033 H -0.037410 -2.736694 -0.345669 H 1.153746 -2.985412 0.874669 H -0.186331 -4.147214 0.571572 Methylamine-30water-NPT-pos-1_01919 FINAL SINGLE POINT ENERGY -95.739611408520 Magnitude (Debye) : 1.40739 N -0.679241 -2.197109 1.529079 H -1.183521 -1.510704 0.985885 H -1.367292 -2.705536 2.075353 C 0.108825 -3.102751 0.652433 H -0.028155 -2.739646 -0.339354 H 1.142878 -3.002937 0.881596 H -0.166306 -4.143245 0.590653 Methylamine-30water-NPT-pos-1_01920 FINAL SINGLE POINT ENERGY -95.739467071361 Magnitude (Debye) : 1.38637 N -0.672242 -2.191349 1.524538 H -1.196903 -1.498587 1.006417 H -1.353914 -2.708577 2.080699 C 0.110437 -3.104059 0.652914 H -0.017730 -2.738191 -0.342462 H 1.141091 -3.022088 0.892680 H -0.148473 -4.140164 0.613918 Methylamine-30water-NPT-pos-1_01921 FINAL SINGLE POINT ENERGY -95.739710909085 Magnitude (Debye) : 1.36434 N -0.665286 -2.186241 1.520381 H -1.207151 -1.487849 1.023696 H -1.337804 -2.710806 2.084467 C 0.111386 -3.104269 0.653390 H -0.005986 -2.733513 -0.353924 H 1.149666 -3.041534 0.907787 H -0.134989 -4.140633 0.640258 Methylamine-30water-NPT-pos-1_01922 FINAL SINGLE POINT ENERGY -95.739876066810 Magnitude (Debye) : 1.34421 N -0.658458 -2.181750 1.516694 H -1.213105 -1.479588 1.037127 H -1.318657 -2.711632 2.086588 C 0.111992 -3.103133 0.653655 H 0.007560 -2.727811 -0.369863 H 1.165730 -3.060232 0.925664 H -0.127267 -4.145276 0.668370 Methylamine-30water-NPT-pos-1_01923 FINAL SINGLE POINT ENERGY -95.739501527377 Magnitude (Debye) : 1.32778 N -0.651746 -2.177780 1.513477 H -1.214005 -1.474484 1.046239 H -1.297204 -2.711168 2.087756 C 0.112718 -3.100575 0.653511 H 0.023335 -2.723526 -0.385443 H 1.183894 -3.077320 0.944319 H -0.125758 -4.152147 0.696770 Methylamine-30water-NPT-pos-1_01924 FINAL SINGLE POINT ENERGY -95.738808586832 Magnitude (Debye) : 1.31462 N -0.645053 -2.174216 1.510669 H -1.209760 -1.472509 1.050546 H -1.274983 -2.710102 2.089254 C 0.114006 -3.096728 0.652864 H 0.041434 -2.722610 -0.396601 H 1.198673 -3.092039 0.961679 H -0.130111 -4.157540 0.723808 Methylamine-30water-NPT-pos-1_01925 FINAL SINGLE POINT ENERGY -95.738475301195 Magnitude (Debye) : 1.30304 N -0.638232 -2.170971 1.508210 H -1.201033 -1.472917 1.049558 H -1.253826 -2.709314 2.092506 C 0.116178 -3.091875 0.651750 H 0.061554 -2.726142 -0.401024 H 1.206136 -3.103770 0.976104 H -0.139538 -4.157571 0.747787 Methylamine-30water-NPT-pos-1_01926 FINAL SINGLE POINT ENERGY -95.738956363576 Magnitude (Debye) : 1.29192 N -0.631154 -2.168016 1.506079 H -1.189086 -1.474551 1.042916 H -1.235194 -2.709354 2.098445 C 0.119409 -3.086371 0.650343 H 0.083055 -2.734209 -0.398533 H 1.204558 -3.112122 0.986664 H -0.153168 -4.149584 0.767185 Methylamine-30water-NPT-pos-1_01927 FINAL SINGLE POINT ENERGY -95.739972542312 Magnitude (Debye) : 1.28197 N -0.623765 -2.165364 1.504316 H -1.175394 -1.476377 1.030620 H -1.219690 -2.709993 2.106983 C 0.123720 -3.080570 0.648913 H 0.105089 -2.745932 -0.391087 H 1.194539 -3.116999 0.993242 H -0.170301 -4.132924 0.780877 Methylamine-30water-NPT-pos-1_01928 FINAL SINGLE POINT ENERGY -95.740687483208 Magnitude (Debye) : 1.27542 N -0.616111 -2.163011 1.502999 H -1.161177 -1.478008 1.013278 H -1.207023 -2.710199 2.116925 C 0.128988 -3.074750 0.647784 H 0.126744 -2.759633 -0.382410 H 1.178908 -3.118650 0.996573 H -0.190561 -4.109115 0.788284 Methylamine-30water-NPT-pos-1_01929 FINAL SINGLE POINT ENERGY -95.740503075753 Magnitude (Debye) : 1.27457 N -0.608316 -2.160879 1.502189 H -1.147106 -1.479928 0.992231 H -1.196421 -2.708576 2.126410 C 0.134958 -3.069076 0.647237 H 0.147190 -2.773201 -0.377011 H 1.162380 -3.117702 0.998172 H -0.213918 -4.081539 0.789390 Methylamine-30water-NPT-pos-1_01930 FINAL SINGLE POINT ENERGY -95.739693724037 Magnitude (Debye) : 1.28030 N -0.600528 -2.158789 1.501886 H -1.133343 -1.483236 0.969414 H -1.187193 -2.703969 2.133597 C 0.141292 -3.063577 0.647402 H 0.165787 -2.784659 -0.378481 H 1.150655 -3.115147 1.000042 H -0.240545 -4.054562 0.784621 Methylamine-30water-NPT-pos-1_01931 FINAL SINGLE POINT ENERGY -95.739062659711 Magnitude (Debye) : 1.29197 N -0.592857 -2.156476 1.502010 H -1.119855 -1.489044 0.946965 H -1.179116 -2.695925 2.137246 C 0.147678 -3.058194 0.648182 H 0.182122 -2.792684 -0.387723 H 1.148595 -3.112220 1.004009 H -0.270404 -4.032113 0.774581 Methylamine-30water-NPT-pos-1_01932 FINAL SINGLE POINT ENERGY -95.738882762343 Magnitude (Debye) : 1.30870 N -0.585337 -2.153646 1.502416 H -1.106756 -1.497881 0.926725 H -1.172563 -2.684867 2.137042 C 0.153956 -3.052893 0.649302 H 0.195995 -2.796743 -0.402396 H 1.157980 -3.110193 1.010871 H -0.302652 -4.016205 0.759803 Methylamine-30water-NPT-pos-1_01933 FINAL SINGLE POINT ENERGY -95.738559920081 Magnitude (Debye) : 1.33028 N -0.577913 -2.150034 1.502922 H -1.094532 -1.509356 0.909830 H -1.168389 -2.671975 2.133581 C 0.160176 -3.047763 0.650450 H 0.207406 -2.796832 -0.418037 H 1.176461 -3.110167 1.019963 H -0.335262 -4.006286 0.740689 Methylamine-30water-NPT-pos-1_01934 FINAL SINGLE POINT ENERGY -95.737614920344 Magnitude (Debye) : 1.35696 N -0.570463 -2.145471 1.503375 H -1.084081 -1.522177 0.896515 H -1.167599 -2.658816 2.128038 C 0.166506 -3.043027 0.651389 H 0.216558 -2.793097 -0.429922 H 1.198751 -3.112965 1.029571 H -0.365263 -3.999921 0.717665 Methylamine-30water-NPT-pos-1_01935 FINAL SINGLE POINT ENERGY -95.736457904636 Magnitude (Debye) : 1.38857 N -0.562858 -2.139917 1.503699 H -1.076553 -1.534502 0.886199 H -1.170827 -2.646820 2.121576 C 0.173113 -3.038978 0.651990 H 0.223853 -2.785608 -0.434521 H 1.218966 -3.119122 1.037782 H -0.389508 -3.994186 0.691396 Methylamine-30water-NPT-pos-1_01936 FINAL SINGLE POINT ENERGY -95.735963299763 Magnitude (Debye) : 1.42432 N -0.555026 -2.133459 1.503911 H -1.072976 -1.544523 0.877898 H -1.177840 -2.636781 2.114750 C 0.180081 -3.035884 0.652227 H 0.229866 -2.774243 -0.430236 H 1.232451 -3.128913 1.043153 H -0.405476 -3.986835 0.662850 Methylamine-30water-NPT-pos-1_01937 FINAL SINGLE POINT ENERGY -95.736592717512 Magnitude (Debye) : 1.46311 N -0.546998 -2.126252 1.504094 H -1.073772 -1.551100 0.870824 H -1.187372 -2.628686 2.107291 C 0.187388 -3.033916 0.652159 H 0.235311 -2.758645 -0.417601 H 1.236632 -3.142396 1.045017 H -0.411813 -3.976885 0.633219 Methylamine-30water-NPT-pos-1_01938 FINAL SINGLE POINT ENERGY -95.738028408192 Magnitude (Debye) : 1.50360 N -0.538915 -2.118463 1.504334 H -1.078404 -1.554141 0.864859 H -1.197437 -2.621947 2.098414 C 0.194918 -3.033113 0.651914 H 0.241005 -2.738215 -0.399111 H 1.231276 -3.159478 1.043572 H -0.408564 -3.964739 0.603740 Methylamine-30water-NPT-pos-1_01939 FINAL SINGLE POINT ENERGY -95.739475970634 Magnitude (Debye) : 1.54386 N -0.530986 -2.110231 1.504670 H -1.085386 -1.554475 0.860579 H -1.205934 -2.615852 2.087390 C 0.202464 -3.033359 0.651650 H 0.247811 -2.712207 -0.378614 H 1.218502 -3.179981 1.039881 H -0.397190 -3.952046 0.575476 Methylamine-30water-NPT-pos-1_01940 FINAL SINGLE POINT ENERGY -95.740375325174 Magnitude (Debye) : 1.58105 N -0.523418 -2.101655 1.505076 H -1.092682 -1.553329 0.858827 H -1.211221 -2.609935 2.074038 C 0.209744 -3.034364 0.651482 H 0.256572 -2.680004 -0.360110 H 1.202549 -3.203702 1.035782 H -0.380358 -3.941310 0.549095 Methylamine-30water-NPT-pos-1_01941 FINAL SINGLE POINT ENERGY -95.740758927905 Magnitude (Debye) : 1.61171 N -0.516351 -2.092816 1.505485 H -1.098287 -1.551709 0.860135 H -1.212470 -2.604173 2.058956 C 0.216438 -3.035679 0.651387 H 0.268021 -2.641656 -0.346176 H 1.188882 -3.230435 1.033559 H -0.361427 -3.935208 0.524729 Methylamine-30water-NPT-pos-1_01942 FINAL SINGLE POINT ENERGY -95.741048504880 Magnitude (Debye) : 1.63301 N -0.509817 -2.083811 1.505811 H -1.100758 -1.549986 0.864328 H -1.209764 -2.599006 2.043496 C 0.222290 -3.036774 0.651187 H 0.282694 -2.598472 -0.336849 H 1.182302 -3.259820 1.035225 H -0.343616 -3.935592 0.502035 Methylamine-30water-NPT-pos-1_01943 FINAL SINGLE POINT ENERGY -95.741262746735 Magnitude (Debye) : 1.64400 N -0.503745 -2.074783 1.506000 H -1.099517 -1.547764 0.870408 H -1.203932 -2.595197 2.029527 C 0.227235 -3.037204 0.650629 H 0.300862 -2.553191 -0.329859 H 1.184612 -3.290973 1.041619 H -0.329105 -3.942500 0.480468 Methylamine-30water-NPT-pos-1_01944 FINAL SINGLE POINT ENERGY -95.740898817805 Magnitude (Debye) : 1.64567 N -0.497993 -2.065947 1.506049 H -1.094898 -1.544039 0.876737 H -1.196146 -2.593514 2.018980 C 0.231454 -3.036750 0.649520 H 0.322503 -2.509501 -0.321995 H 1.193636 -3.322181 1.051993 H -0.318574 -3.953770 0.459634 Methylamine-30water-NPT-pos-1_01945 FINAL SINGLE POINT ENERGY -95.739757893892 Magnitude (Debye) : 1.63991 N -0.492407 -2.057575 1.506015 H -1.087870 -1.537608 0.881504 H -1.187387 -2.594315 2.013310 C 0.235279 -3.035448 0.647791 H 0.347326 -2.471173 -0.310571 H 1.204547 -3.351085 1.064492 H -0.311458 -3.965648 0.439463 Methylamine-30water-NPT-pos-1_01946 FINAL SINGLE POINT ENERGY -95.738431812460 Magnitude (Debye) : 1.62849 N -0.486890 -2.049952 1.505989 H -1.079504 -1.527654 0.883374 H -1.178024 -2.597195 2.013065 C 0.239055 -3.033486 0.645501 H 0.374857 -2.441262 -0.294303 H 1.212197 -3.375274 1.077066 H -0.306660 -3.974003 0.420141 Methylamine-30water-NPT-pos-1_01947 FINAL SINGLE POINT ENERGY -95.737766134267 Magnitude (Debye) : 1.61285 N -0.481435 -2.043329 1.506051 H -1.070399 -1.514262 0.882081 H -1.167772 -2.600958 2.017792 C 0.243036 -3.031098 0.642812 H 0.404567 -2.421554 -0.273610 H 1.212806 -3.392885 1.088175 H -0.303214 -3.975466 0.401927 Methylamine-30water-NPT-pos-1_01948 FINAL SINGLE POINT ENERGY -95.738098352744 Magnitude (Debye) : 1.59426 N -0.476119 -2.037870 1.506237 H -1.060453 -1.498576 0.878585 H -1.156042 -2.603950 2.026301 C 0.247349 -3.028488 0.639967 H 0.436023 -2.412281 -0.250560 H 1.204674 -3.402972 1.097133 H -0.300681 -3.968107 0.384968 Methylamine-30water-NPT-pos-1_01949 FINAL SINGLE POINT ENERGY -95.739106922582 Magnitude (Debye) : 1.57404 N -0.471033 -2.033620 1.506518 H -1.049107 -1.482441 0.874678 H -1.142419 -2.604556 2.037118 C 0.251974 -3.025765 0.637266 H 0.469017 -2.412060 -0.228569 H 1.188329 -3.405679 1.104244 H -0.299309 -3.951679 0.369189 Methylamine-30water-NPT-pos-1_01950 FINAL SINGLE POINT ENERGY -95.740193591980 Magnitude (Debye) : 1.55308 N -0.466219 -2.030506 1.506814 H -1.035866 -1.467750 0.872275 H -1.127007 -2.601663 2.048939 C 0.256752 -3.022900 0.635006 H 0.503599 -2.418245 -0.211738 H 1.166436 -3.402311 1.110841 H -0.300024 -3.927583 0.354216 Methylamine-30water-NPT-pos-1_01951 FINAL SINGLE POINT ENERGY -95.741038100038 Magnitude (Debye) : 1.53121 N -0.461625 -2.028384 1.507013 H -1.020767 -1.455805 0.872759 H -1.110542 -2.594930 2.060954 C 0.261408 -3.019703 0.633407 H 0.539899 -2.427823 -0.203680 H 1.143398 -3.395293 1.119196 H -0.304286 -3.898589 0.339393 Methylamine-30water-NPT-pos-1_01952 FINAL SINGLE POINT ENERGY -95.741837679548 Magnitude (Debye) : 1.50706 N -0.457095 -2.027086 1.507018 H -1.004604 -1.446935 0.876586 H -1.094295 -2.584850 2.072986 C 0.265647 -3.015856 0.632518 H 0.577701 -2.438653 -0.206035 H 1.124287 -3.387762 1.132018 H -0.313687 -3.868170 0.323919 Methylamine-30water-NPT-pos-1_01953 FINAL SINGLE POINT ENERGY -95.742888562357 Magnitude (Debye) : 1.47899 N -0.452404 -2.026470 1.506767 H -0.988875 -1.440427 0.883217 H -1.079742 -2.572532 2.085353 C 0.269298 -3.011035 0.632208 H 0.616000 -2.450275 -0.217558 H 1.112877 -3.382676 1.151335 H -0.329266 -3.839426 0.307199 Methylamine-30water-NPT-pos-1_01954 FINAL SINGLE POINT ENERGY -95.743895183343 Magnitude (Debye) : 1.44659 N -0.447317 -2.026427 1.506260 H -0.975467 -1.434795 0.891376 H -1.068094 -2.559289 2.098509 C 0.272414 -3.005104 0.632265 H 0.652983 -2.463639 -0.234528 H 1.109646 -3.381763 1.177148 H -0.350738 -3.813989 0.289276 Methylamine-30water-NPT-pos-1_01955 FINAL SINGLE POINT ENERGY -95.744081522999 Magnitude (Debye) : 1.41164 N -0.441657 -2.026874 1.505548 H -0.966092 -1.428420 0.899652 H -1.059854 -2.546171 2.112544 C 0.275237 -2.998232 0.632520 H 0.686497 -2.480081 -0.252207 H 1.111483 -3.385139 1.206972 H -0.376161 -3.791652 0.271079 Methylamine-30water-NPT-pos-1_01956 FINAL SINGLE POINT ENERGY -95.743136723192 Magnitude (Debye) : 1.37761 N -0.435371 -2.027709 1.504716 H -0.961652 -1.420362 0.907228 H -1.054604 -2.533718 2.126841 C 0.278044 -2.990852 0.632895 H 0.714686 -2.500372 -0.266313 H 1.113454 -3.391829 1.236776 H -0.402395 -3.770971 0.254222 Methylamine-30water-NPT-pos-1_01957 FINAL SINGLE POINT ENERGY -95.741540090866 Magnitude (Debye) : 1.34827 N -0.428555 -2.028766 1.503850 H -0.961841 -1.410905 0.914323 H -1.051163 -2.522015 2.140110 C 0.281006 -2.983517 0.633384 H 0.736465 -2.524255 -0.273953 H 1.110972 -3.400590 1.262469 H -0.426052 -3.750316 0.240496 Methylamine-30water-NPT-pos-1_01958 FINAL SINGLE POINT ENERGY -95.740060896471 Magnitude (Debye) : 1.32669 N -0.421409 -2.029786 1.503009 H -0.965270 -1.401432 0.921976 H -1.048028 -2.510982 2.150790 C 0.284140 -2.976753 0.634038 H 0.751774 -2.550364 -0.274044 H 1.101084 -3.410458 1.280971 H -0.444392 -3.728656 0.231362 Methylamine-30water-NPT-pos-1_01959 FINAL SINGLE POINT ENERGY -95.739154536302 Magnitude (Debye) : 1.31519 N -0.414158 -2.030431 1.502225 H -0.970040 -1.393728 0.931356 H -1.043860 -2.500694 2.157595 C 0.287315 -2.970966 0.634947 H 0.761636 -2.576394 -0.267435 H 1.082844 -3.421010 1.290722 H -0.455877 -3.705914 0.227622 Methylamine-30water-NPT-pos-1_01960 FINAL SINGLE POINT ENERGY -95.738733536423 Magnitude (Debye) : 1.31529 N -0.406984 -2.030351 1.501524 H -0.974426 -1.389165 0.943070 H -1.037848 -2.491588 2.159976 C 0.290280 -2.966410 0.636237 H 0.768054 -2.599452 -0.256741 H 1.057307 -3.432516 1.291871 H -0.460425 -3.683032 0.229252 Methylamine-30water-NPT-pos-1_01961 FINAL SINGLE POINT ENERGY -95.738415626196 Magnitude (Debye) : 1.32713 N -0.399972 -2.029259 1.500953 H -0.977389 -1.388157 0.956791 H -1.029868 -2.484504 2.158344 C 0.292713 -2.963190 0.638031 H 0.773623 -2.616614 -0.245697 H 1.027348 -3.446048 1.286301 H -0.459429 -3.661868 0.235356 Methylamine-30water-NPT-pos-1_01962 FINAL SINGLE POINT ENERGY -95.738069625041 Magnitude (Debye) : 1.34845 N -0.393106 -2.026986 1.500590 H -0.978801 -1.389995 0.971239 H -1.020423 -2.480554 2.153985 C 0.294299 -2.961254 0.640372 H 0.780751 -2.625654 -0.237790 H 0.997215 -3.463400 1.277361 H -0.455528 -3.644881 0.244241 Methylamine-30water-NPT-pos-1_01963 FINAL SINGLE POINT ENERGY -95.738086511380 Magnitude (Debye) : 1.37459 N -0.386287 -2.023507 1.500549 H -0.979377 -1.393076 0.984455 H -1.010357 -2.480816 2.148649 C 0.294836 -2.960416 0.643137 H 0.790682 -2.625747 -0.234599 H 0.971518 -3.486560 1.268991 H -0.451998 -3.634546 0.253702 Methylamine-30water-NPT-pos-1_01964 FINAL SINGLE POINT ENERGY -95.738911510579 Magnitude (Debye) : 1.40017 N -0.379393 -2.018929 1.500974 H -0.980259 -1.395511 0.994353 H -1.000400 -2.485904 2.143927 C 0.294327 -2.960468 0.646064 H 0.802940 -2.617782 -0.234932 H 0.953582 -3.516585 1.264176 H -0.451716 -3.632495 0.261562 Methylamine-30water-NPT-pos-1_01965 FINAL SINGLE POINT ENERGY -95.740270355176 Magnitude (Debye) : 1.42139 N -0.372356 -2.013454 1.502012 H -0.982336 -1.395985 0.999432 H -0.990773 -2.495576 2.140669 C 0.292982 -2.961347 0.648876 H 0.815650 -2.604048 -0.235530 H 0.944021 -3.552376 1.263547 H -0.456039 -3.638697 0.266329 Methylamine-30water-NPT-pos-1_01966 FINAL SINGLE POINT ENERGY -95.741264860342 Magnitude (Debye) : 1.43726 N -0.365218 -2.007326 1.503775 H -0.985603 -1.394452 0.999340 H -0.981084 -2.508577 2.138783 C 0.291098 -2.963219 0.651390 H 0.826445 -2.587505 -0.232699 H 0.940763 -3.590486 1.265357 H -0.464277 -3.651174 0.267583 Methylamine-30water-NPT-pos-1_01967 FINAL SINGLE POINT ENERGY -95.741395968460 Magnitude (Debye) : 1.44940 N -0.358125 -2.000775 1.506311 H -0.989009 -1.392175 0.994932 H -0.970596 -2.522841 2.137511 C 0.288921 -2.966382 0.653530 H 0.833344 -2.571018 -0.223735 H 0.940443 -3.626244 1.266810 H -0.474187 -3.666545 0.265858 Methylamine-30water-NPT-pos-1_01968 FINAL SINGLE POINT ENERGY -95.741063044307 Magnitude (Debye) : 1.46119 N -0.351261 -1.993996 1.509573 H -0.990934 -1.391076 0.987826 H -0.958688 -2.535966 2.135981 C 0.286577 -2.971093 0.655306 H 0.835307 -2.556798 -0.207680 H 0.939898 -3.655263 1.265476 H -0.483057 -3.681038 0.262162 Methylamine-30water-NPT-pos-1_01969 FINAL SINGLE POINT ENERGY -95.741005605467 Magnitude (Debye) : 1.47667 N -0.344770 -1.987160 1.513440 H -0.989919 -1.392871 0.979738 H -0.945239 -2.545778 2.133758 C 0.284067 -2.977459 0.656802 H 0.832473 -2.546080 -0.185538 H 0.937022 -3.674484 1.260051 H -0.488706 -3.691449 0.257507 Methylamine-30water-NPT-pos-1_01970 FINAL SINGLE POINT ENERGY -95.741471815189 Magnitude (Debye) : 1.49915 N -0.338705 -1.980448 1.517749 H -0.985255 -1.398430 0.971965 H -0.930818 -2.550788 2.131169 C 0.281292 -2.985427 0.658181 H 0.826190 -2.539011 -0.160137 H 0.931084 -3.682704 1.250602 H -0.490064 -3.695770 0.252595 Methylamine-30water-NPT-pos-1_01971 FINAL SINGLE POINT ENERGY -95.742068333700 Magnitude (Debye) : 1.52943 N -0.333009 -1.974063 1.522337 H -0.977258 -1.407536 0.965092 H -0.916666 -2.550415 2.129362 C 0.278087 -2.994785 0.659657 H 0.818744 -2.534747 -0.135581 H 0.922826 -3.680780 1.238589 H -0.487427 -3.693469 0.247663 Methylamine-30water-NPT-pos-1_01972 FINAL SINGLE POINT ENERGY -95.742207696368 Magnitude (Debye) : 1.56455 N -0.327537 -1.968229 1.527064 H -0.967208 -1.418982 0.958943 H -0.904449 -2.544942 2.130066 C 0.274273 -3.005156 0.661416 H 0.812696 -2.531912 -0.116165 H 0.914433 -3.671600 1.226753 H -0.482463 -3.685541 0.242421 Methylamine-30water-NPT-pos-1_01973 FINAL SINGLE POINT ENERGY -95.741835819852 Magnitude (Debye) : 1.59827 N -0.322099 -1.963172 1.531827 H -0.956988 -1.430962 0.952792 H -0.895821 -2.535170 2.135098 C 0.269737 -3.015969 0.663532 H 0.809861 -2.529459 -0.104872 H 0.909193 -3.659600 1.218707 H -0.477976 -3.674298 0.236107 Methylamine-30water-NPT-pos-1_01974 FINAL SINGLE POINT ENERGY -95.741595166068 Magnitude (Debye) : 1.62353 N -0.316541 -1.959097 1.536556 H -0.948443 -1.441689 0.945859 H -0.891879 -2.521891 2.145707 C 0.264521 -3.026535 0.665930 H 0.810482 -2.527493 -0.102210 H 0.910427 -3.649495 1.217890 H -0.477242 -3.662813 0.227741 Methylamine-30water-NPT-pos-1_01975 FINAL SINGLE POINT ENERGY -95.742059752580 Magnitude (Debye) : 1.63551 N -0.310824 -1.956174 1.541201 H -0.942657 -1.450040 0.937935 H -0.892710 -2.505419 2.161990 C 0.258877 -3.036242 0.668482 H 0.813230 -2.527403 -0.106252 H 0.919658 -3.644343 1.225957 H -0.482864 -3.653924 0.216696 Methylamine-30water-NPT-pos-1_01976 FINAL SINGLE POINT ENERGY -95.742807587904 Magnitude (Debye) : 1.63320 N -0.305051 -1.954498 1.545704 H -0.939525 -1.455878 0.929782 H -0.897286 -2.485488 2.182728 C 0.253202 -3.044770 0.671124 H 0.815970 -2.531181 -0.113753 H 0.935195 -3.644276 1.241649 H -0.495501 -3.649155 0.203404 Methylamine-30water-NPT-pos-1_01977 FINAL SINGLE POINT ENERGY -95.742894245386 Magnitude (Debye) : 1.61908 N -0.299430 -1.954070 1.549969 H -0.937904 -1.459843 0.922968 H -0.903775 -2.461583 2.205723 C 0.247888 -3.052113 0.673876 H 0.816685 -2.540512 -0.121468 H 0.952618 -3.647084 1.261317 H -0.513382 -3.648253 0.189691 Methylamine-30water-NPT-pos-1_01978 FINAL SINGLE POINT ENERGY -95.742158747544 Magnitude (Debye) : 1.59749 N -0.294197 -1.954804 1.553878 H -0.936210 -1.462810 0.919261 H -0.910096 -2.433476 2.228498 C 0.243175 -3.058451 0.676804 H 0.814089 -2.556152 -0.127045 H 0.966732 -3.649950 1.280620 H -0.533044 -3.649714 0.178349 Methylamine-30water-NPT-pos-1_01979 FINAL SINGLE POINT ENERGY -95.741321428709 Magnitude (Debye) : 1.57311 N -0.289535 -1.956563 1.557310 H -0.933084 -1.465366 0.919940 H -0.914455 -2.401643 2.248985 C 0.239104 -3.064029 0.680000 H 0.807915 -2.577701 -0.129448 H 0.973341 -3.650823 1.296005 H -0.550734 -3.651791 0.172269 Methylamine-30water-NPT-pos-1_01980 FINAL SINGLE POINT ENERGY -95.741078015828 Magnitude (Debye) : 1.54994 N -0.285519 -1.959188 1.560176 H -0.927844 -1.467501 0.925346 H -0.915726 -2.367394 2.266024 C 0.235551 -3.069079 0.683593 H 0.798956 -2.603652 -0.129050 H 0.970124 -3.648974 1.305437 H -0.563599 -3.653287 0.173668 Methylamine-30water-NPT-pos-1_01981 FINAL SINGLE POINT ENERGY -95.741418199747 Magnitude (Debye) : 1.53053 N -0.282104 -1.962528 1.562424 H -0.920652 -1.468554 0.934740 H -0.913624 -2.332747 2.279581 C 0.232276 -3.073785 0.687746 H 0.788876 -2.631677 -0.127447 H 0.956898 -3.645091 1.308633 H -0.570360 -3.653924 0.183664 Methylamine-30water-NPT-pos-1_01982 FINAL SINGLE POINT ENERGY -95.741755092780 Magnitude (Debye) : 1.51527 N -0.279139 -1.966440 1.564043 H -0.912407 -1.467372 0.946464 H -0.908645 -2.300128 2.290666 C 0.228984 -3.078241 0.692615 H 0.779753 -2.659138 -0.126900 H 0.935628 -3.641192 1.307085 H -0.571544 -3.654401 0.202119 Methylamine-30water-NPT-pos-1_01983 FINAL SINGLE POINT ENERGY -95.741616144058 Magnitude (Debye) : 1.50207 N -0.276422 -1.970791 1.565054 H -0.904360 -1.462693 0.958427 H -0.901777 -2.271969 2.300903 C 0.225384 -3.082402 0.698268 H 0.773342 -2.683788 -0.129363 H 0.910204 -3.640389 1.303903 H -0.569415 -3.656268 0.227681 Methylamine-30water-NPT-pos-1_01984 FINAL SINGLE POINT ENERGY -95.741261970434 Magnitude (Debye) : 1.48691 N -0.273779 -1.975441 1.565503 H -0.897499 -1.453717 0.968854 H -0.893995 -2.250284 2.311801 C 0.221284 -3.086086 0.704630 H 0.770341 -2.704410 -0.135423 H 0.885648 -3.646234 1.303135 H -0.567492 -3.661605 0.258037 Methylamine-30water-NPT-pos-1_01985 FINAL SINGLE POINT ENERGY -95.741485892537 Magnitude (Debye) : 1.46568 N -0.271137 -1.980220 1.565441 H -0.891974 -1.440632 0.976976 H -0.885753 -2.236346 2.323990 C 0.216666 -3.089066 0.711505 H 0.770083 -2.721033 -0.143809 H 0.866365 -3.661341 1.308250 H -0.569517 -3.672365 0.290515 Methylamine-30water-NPT-pos-1_01986 FINAL SINGLE POINT ENERGY -95.742487813344 Magnitude (Debye) : 1.43634 N -0.268541 -1.984913 1.564927 H -0.886954 -1.424769 0.983234 H -0.876774 -2.230561 2.336842 C 0.211708 -3.091269 0.718700 H 0.770875 -2.734609 -0.151886 H 0.854103 -3.685692 1.320282 H -0.577918 -3.689414 0.322914 Methylamine-30water-NPT-pos-1_01987 FINAL SINGLE POINT ENERGY -95.743431750465 Magnitude (Debye) : 1.39989 N -0.266112 -1.989282 1.564024 H -0.881046 -1.408216 0.988868 H -0.866271 -2.232586 2.348741 C 0.206674 -3.092927 0.726117 H 0.770718 -2.746460 -0.156728 H 0.847339 -3.716062 1.337252 H -0.592567 -3.711754 0.354126 Methylamine-30water-NPT-pos-1_01988 FINAL SINGLE POINT ENERGY -95.743573807604 Magnitude (Debye) : 1.35965 N -0.263962 -1.993124 1.562823 H -0.872990 -1.393130 0.995218 H -0.853457 -2.241572 2.357831 C 0.201758 -3.094557 0.733746 H 0.767977 -2.757781 -0.156144 H 0.842709 -3.747283 1.355452 H -0.610812 -3.736586 0.384043 Methylamine-30water-NPT-pos-1_01989 FINAL SINGLE POINT ENERGY -95.743125898434 Magnitude (Debye) : 1.32004 N -0.262133 -1.996322 1.561440 H -0.862248 -1.381059 1.003130 H -0.838013 -2.256415 2.362793 C 0.197007 -3.096785 0.741633 H 0.761811 -2.769360 -0.149301 H 0.836939 -3.774180 1.371292 H -0.628781 -3.760271 0.412921 Methylamine-30water-NPT-pos-1_01990 FINAL SINGLE POINT ENERGY -95.742772960035 Magnitude (Debye) : 1.28569 N -0.260565 -1.998869 1.560015 H -0.849300 -1.372527 1.012637 H -0.820341 -2.275940 2.363343 C 0.192343 -3.100186 0.749854 H 0.752353 -2.781466 -0.136946 H 0.827979 -3.792912 1.382405 H -0.642946 -3.779489 0.440810 Methylamine-30water-NPT-pos-1_01991 FINAL SINGLE POINT ENERGY -95.742822131595 Magnitude (Debye) : 1.26094 N -0.259100 -2.000860 1.558709 H -0.835630 -1.366957 1.022950 H -0.801558 -2.299020 2.360335 C 0.187628 -3.105177 0.758504 H 0.740678 -2.793877 -0.121299 H 0.815349 -3.801539 1.388018 H -0.651174 -3.792045 0.467314 Methylamine-30water-NPT-pos-1_01992 FINAL SINGLE POINT ENERGY -95.742997385747 Magnitude (Debye) : 1.24948 N -0.257525 -2.002468 1.557699 H -0.823403 -1.362975 1.032728 H -0.783254 -2.324578 2.355443 C 0.182706 -3.111954 0.767655 H 0.728513 -2.806032 -0.105578 H 0.800157 -3.800188 1.388997 H -0.653193 -3.797244 0.491608 Methylamine-30water-NPT-pos-1_01993 FINAL SINGLE POINT ENERGY -95.742777516092 Magnitude (Debye) : 1.25289 N -0.255638 -2.003888 1.557170 H -0.814827 -1.359109 1.040654 H -0.767078 -2.351490 2.350518 C 0.177460 -3.120440 0.777274 H 0.717687 -2.817321 -0.093090 H 0.785008 -3.791053 1.387773 H -0.650669 -3.795985 0.512549 Methylamine-30water-NPT-pos-1_01994 FINAL SINGLE POINT ENERGY -95.741869546088 Magnitude (Debye) : 1.26905 N -0.253323 -2.005265 1.557285 H -0.811368 -1.354690 1.046110 H -0.754292 -2.378384 2.346846 C 0.171859 -3.130250 0.787150 H 0.709413 -2.827438 -0.086057 H 0.773707 -3.778068 1.388047 H -0.646936 -3.790622 0.528833 Methylamine-30water-NPT-pos-1_01995 FINAL SINGLE POINT ENERGY -95.740697465945 Magnitude (Debye) : 1.29238 N -0.250595 -2.006647 1.558155 H -0.813240 -1.350426 1.049566 H -0.745499 -2.403526 2.344719 C 0.166002 -3.140742 0.796880 H 0.703798 -2.836636 -0.084761 H 0.770338 -3.765889 1.393861 H -0.646217 -3.784448 0.539244 Methylamine-30water-NPT-pos-1_01996 FINAL SINGLE POINT ENERGY -95.740189996711 Magnitude (Debye) : 1.31668 N -0.247579 -2.008000 1.559828 H -0.819502 -1.348177 1.052365 H -0.740660 -2.424930 2.343583 C 0.160135 -3.151249 0.806005 H 0.699916 -2.845698 -0.087585 H 0.777480 -3.758004 1.407833 H -0.652154 -3.780664 0.543069 Methylamine-30water-NPT-pos-1_01997 FINAL SINGLE POINT ENERGY -95.740564286324 Magnitude (Debye) : 1.33841 N -0.244452 -2.009271 1.562297 H -0.828637 -1.350074 1.056043 H -0.739325 -2.440716 2.342583 C 0.154608 -3.161371 0.814200 H 0.696361 -2.855647 -0.091873 H 0.794401 -3.755051 1.429440 H -0.666019 -3.781069 0.540596 Methylamine-30water-NPT-pos-1_01998 FINAL SINGLE POINT ENERGY -95.741006272289 Magnitude (Debye) : 1.35768 N -0.241375 -2.010446 1.565519 H -0.839228 -1.357603 1.061641 H -0.740909 -2.449529 2.341167 C 0.149760 -3.171086 0.821358 H 0.691866 -2.867379 -0.094984 H 0.816964 -3.754984 1.455028 H -0.685807 -3.785350 0.533368 Methylamine-30water-NPT-pos-1_01999 FINAL SINGLE POINT ENERGY -95.740900022857 Magnitude (Debye) : 1.37707 N -0.238451 -2.011573 1.569428 H -0.850423 -1.371083 1.069310 H -0.744895 -2.450849 2.339469 C 0.145806 -3.180622 0.827528 H 0.685705 -2.881395 -0.095049 H 0.839492 -3.754870 1.479619 H -0.707093 -3.791599 0.523865 Methylamine-30water-NPT-pos-1_02000 FINAL SINGLE POINT ENERGY -95.740530197637 Magnitude (Debye) : 1.39988 N -0.235713 -2.012752 1.573951 H -0.862096 -1.389616 1.078256 H -0.750914 -2.445079 2.338367 C 0.142805 -3.190247 0.832845 H 0.677872 -2.897673 -0.091342 H 0.856856 -3.752523 1.498837 H -0.724969 -3.797540 0.514830 Methylamine-30water-NPT-pos-1_02001 FINAL SINGLE POINT ENERGY -95.740524603450 Magnitude (Debye) : 1.42883 N -0.233137 -2.014116 1.579010 H -0.874722 -1.411435 1.086977 H -0.758698 -2.433425 2.339258 C 0.140692 -3.200148 0.837487 H 0.669081 -2.915650 -0.084362 H 0.865667 -3.747176 1.509938 H -0.735718 -3.801547 0.508636 Methylamine-30water-NPT-pos-1_02002 FINAL SINGLE POINT ENERGY -95.741123342069 Magnitude (Debye) : 1.46493 N -0.230692 -2.015785 1.584529 H -0.888935 -1.434539 1.093743 H -0.767903 -2.417584 2.343578 C 0.139328 -3.210372 0.841664 H 0.660623 -2.934303 -0.075671 H 0.864696 -3.739539 1.512143 H -0.737701 -3.803120 0.506911 Methylamine-30water-NPT-pos-1_02003 FINAL SINGLE POINT ENERGY -95.741872335586 Magnitude (Debye) : 1.50659 N -0.228398 -2.017822 1.590412 H -0.904891 -1.457415 1.097210 H -0.777842 -2.399326 2.352230 C 0.138527 -3.220786 0.845566 H 0.654062 -2.952310 -0.067463 H 0.854998 -3.731657 1.506708 H -0.731606 -3.802955 0.510347 Methylamine-30water-NPT-pos-1_02004 FINAL SINGLE POINT ENERGY -95.741980055720 Magnitude (Debye) : 1.54925 N -0.226371 -2.020211 1.596537 H -0.921761 -1.479462 1.096896 H -0.787305 -2.380159 2.365132 C 0.138089 -3.231043 0.849300 H 0.650770 -2.968313 -0.061828 H 0.839870 -3.726695 1.496868 H -0.720296 -3.802808 0.518643 Methylamine-30water-NPT-pos-1_02005 FINAL SINGLE POINT ENERGY -95.741233369078 Magnitude (Debye) : 1.58647 N -0.224814 -2.022870 1.602758 H -0.937759 -1.500903 1.093262 H -0.794621 -2.361223 2.381191 C 0.137840 -3.240611 0.852838 H 0.651422 -2.981255 -0.059912 H 0.824364 -3.728480 1.487351 H -0.708237 -3.805148 0.530599 Methylamine-30water-NPT-pos-1_02006 FINAL SINGLE POINT ENERGY -95.740689393729 Magnitude (Debye) : 1.61200 N -0.223955 -2.025701 1.608910 H -0.950711 -1.522291 1.087393 H -0.798020 -2.343398 2.398712 C 0.137693 -3.248912 0.856056 H 0.655705 -2.990656 -0.061371 H 0.813723 -3.740415 1.482927 H -0.700256 -3.812456 0.544509 Methylamine-30water-NPT-pos-1_02007 FINAL SINGLE POINT ENERGY -95.741486958224 Magnitude (Debye) : 1.62207 N -0.223958 -2.028640 1.614829 H -0.958817 -1.543974 1.080531 H -0.796093 -2.327467 2.416009 C 0.137709 -3.255569 0.858877 H 0.662405 -2.996677 -0.064482 H 0.810806 -3.763781 1.486053 H -0.699658 -3.826142 0.558868 Methylamine-30water-NPT-pos-1_02008 FINAL SINGLE POINT ENERGY -95.743103328215 Magnitude (Debye) : 1.61644 N -0.224862 -2.031689 1.620362 H -0.961249 -1.565769 1.073662 H -0.788164 -2.314227 2.431943 C 0.138071 -3.260622 0.861400 H 0.669832 -2.999981 -0.066841 H 0.814433 -3.796569 1.495378 H -0.706591 -3.845573 0.573004 Methylamine-30water-NPT-pos-1_02009 FINAL SINGLE POINT ENERGY -95.744069464342 Magnitude (Debye) : 1.59780 N -0.226561 -2.034916 1.625374 H -0.958447 -1.586907 1.067278 H -0.774442 -2.304492 2.446217 C 0.138954 -3.264518 0.863884 H 0.676333 -3.001461 -0.066214 H 0.820442 -3.834138 1.506750 H -0.718031 -3.868039 0.587084 Methylamine-30water-NPT-pos-1_02010 FINAL SINGLE POINT ENERGY -95.743869797127 Magnitude (Debye) : 1.57080 N -0.228818 -2.038437 1.629754 H -0.952055 -1.606172 1.061336 H -0.755955 -2.299029 2.459380 C 0.140421 -3.267895 0.866640 H 0.680705 -3.001970 -0.061210 H 0.824223 -3.871084 1.515600 H -0.729425 -3.889786 0.601570 Methylamine-30water-NPT-pos-1_02011 FINAL SINGLE POINT ENERGY -95.743202382950 Magnitude (Debye) : 1.54100 N -0.231318 -2.042391 1.633424 H -0.944495 -1.622202 1.055461 H -0.734270 -2.298435 2.472505 C 0.142412 -3.271369 0.869964 H 0.682440 -3.002132 -0.051629 H 0.822524 -3.902813 1.518658 H -0.736645 -3.907307 0.616667 Methylamine-30water-NPT-pos-1_02012 FINAL SINGLE POINT ENERGY -95.742950163779 Magnitude (Debye) : 1.51397 N -0.233748 -2.046897 1.636344 H -0.938229 -1.633914 1.049393 H -0.711059 -2.302961 2.486561 C 0.144782 -3.275380 0.874095 H 0.681786 -3.002235 -0.038516 H 0.814071 -3.926302 1.514563 H -0.737218 -3.918200 0.632077 Methylamine-30water-NPT-pos-1_02013 FINAL SINGLE POINT ENERGY -95.743255230447 Magnitude (Debye) : 1.49380 N -0.235875 -2.052018 1.638506 H -0.934952 -1.640903 1.043522 H -0.687662 -2.312363 2.501722 C 0.147343 -3.280112 0.879190 H 0.679638 -3.002214 -0.023927 H 0.799615 -3.940398 1.503945 H -0.730804 -3.921530 0.646996 Methylamine-30water-NPT-pos-1_02014 FINAL SINGLE POINT ENERGY -95.743383099569 Magnitude (Debye) : 1.48163 N -0.237591 -2.057745 1.639936 H -0.935134 -1.643643 1.039156 H -0.664875 -2.325854 2.517011 C 0.149892 -3.285450 0.885272 H 0.677232 -3.001761 -0.010403 H 0.781852 -3.945986 1.489351 H -0.719244 -3.917931 0.660194 Methylamine-30water-NPT-pos-1_02015 FINAL SINGLE POINT ENERGY -95.742534999051 Magnitude (Debye) : 1.47484 N -0.238891 -2.064014 1.640689 H -0.938174 -1.643321 1.038259 H -0.643050 -2.342224 2.530581 C 0.152247 -3.290986 0.892185 H 0.675708 -3.000554 -0.000187 H 0.765185 -3.946021 1.475018 H -0.706260 -3.909490 0.670150 Methylamine-30water-NPT-pos-1_02016 FINAL SINGLE POINT ENERGY -95.741085748694 Magnitude (Debye) : 1.46799 N -0.239817 -2.070730 1.640854 H -0.943002 -1.641430 1.042774 H -0.622384 -2.360092 2.540480 C 0.154279 -3.296097 0.899582 H 0.675684 -2.998542 0.005558 H 0.754929 -3.944943 1.466094 H -0.696621 -3.899286 0.675289 Methylamine-30water-NPT-pos-1_02017 FINAL SINGLE POINT ENERGY -95.740564580802 Magnitude (Debye) : 1.45572 N -0.240399 -2.077807 1.640550 H -0.948722 -1.639324 1.053953 H -0.603155 -2.378182 2.545474 C 0.155956 -3.300195 0.907019 H 0.677085 -2.996138 0.007129 H 0.755443 -3.946885 1.466867 H -0.694525 -3.890404 0.674406 Methylamine-30water-NPT-pos-1_02018 FINAL SINGLE POINT ENERGY -95.741619001096 Magnitude (Debye) : 1.43566 N -0.240616 -2.085177 1.639917 H -0.955037 -1.637912 1.071952 H -0.585821 -2.395539 2.545550 C 0.157360 -3.303040 0.914124 H 0.679320 -2.994180 0.006050 H 0.767722 -3.953149 1.478523 H -0.701572 -3.884669 0.667221 Methylamine-30water-NPT-pos-1_02019 FINAL SINGLE POINT ENERGY -95.742880560492 Magnitude (Debye) : 1.40963 N -0.240400 -2.092789 1.639101 H -0.962356 -1.637537 1.095792 H -0.570978 -2.411645 2.542008 C 0.158647 -3.304887 0.920691 H 0.681640 -2.993699 0.004407 H 0.788550 -3.961291 1.498424 H -0.715741 -3.881994 0.654704 Methylamine-30water-NPT-pos-1_02020 FINAL SINGLE POINT ENERGY -95.742920194319 Magnitude (Debye) : 1.38266 N -0.239652 -2.100600 1.638256 H -0.971587 -1.638082 1.123673 H -0.559225 -2.426425 2.537135 C 0.159949 -3.306312 0.926624 H 0.683481 -2.995624 0.004133 H 0.812240 -3.966891 1.521719 H -0.732337 -3.880901 0.638873 Methylamine-30water-NPT-pos-1_02021 FINAL SINGLE POINT ENERGY -95.741913501638 Magnitude (Debye) : 1.36095 N -0.238296 -2.108541 1.637529 H -0.983640 -1.639294 1.153510 H -0.550952 -2.440094 2.533481 C 0.161325 -3.307910 0.931845 H 0.684672 -3.000523 0.006493 H 0.833129 -3.965995 1.543586 H -0.746071 -3.879653 0.622175 Methylamine-30water-NPT-pos-1_02022 FINAL SINGLE POINT ENERGY -95.740950629191 Magnitude (Debye) : 1.34988 N -0.236338 -2.116492 1.637072 H -0.998779 -1.641203 1.183511 H -0.546104 -2.452870 2.532922 C 0.162762 -3.310103 0.936263 H 0.685523 -3.008454 0.011826 H 0.847115 -3.956424 1.560552 H -0.752785 -3.877100 0.606890 Methylamine-30water-NPT-pos-1_02023 FINAL SINGLE POINT ENERGY -95.740697482393 Magnitude (Debye) : 1.35257 N -0.233903 -2.124275 1.637048 H -1.016194 -1.644401 1.212482 H -0.544033 -2.464712 2.535957 C 0.164200 -3.313067 0.939774 H 0.686805 -3.018932 0.019511 H 0.852195 -3.938097 1.570951 H -0.750301 -3.873033 0.594733 Methylamine-30water-NPT-pos-1_02024 FINAL SINGLE POINT ENERGY -95.740833717273 Magnitude (Debye) : 1.36913 N -0.231227 -2.131670 1.637634 H -1.034110 -1.649941 1.239731 H -0.543543 -2.475283 2.541663 C 0.165550 -3.316740 0.942271 H 0.689612 -3.031006 0.028149 H 0.848604 -3.912967 1.575055 H -0.738643 -3.868237 0.586656 Methylamine-30water-NPT-pos-1_02025 FINAL SINGLE POINT ENERGY -95.740519198497 Magnitude (Debye) : 1.39649 N -0.228601 -2.138462 1.639008 H -1.050413 -1.658906 1.264720 H -0.543127 -2.484139 2.548323 C 0.166715 -3.320844 0.943631 H 0.695122 -3.043449 0.035968 H 0.838829 -3.884833 1.575111 H -0.719973 -3.864421 0.582740 Methylamine-30water-NPT-pos-1_02026 FINAL SINGLE POINT ENERGY -95.739399718959 Magnitude (Debye) : 1.42880 N -0.226295 -2.144480 1.641314 H -1.063413 -1.671941 1.286785 H -0.541288 -2.491016 2.554305 C 0.167615 -3.324944 0.943700 H 0.704240 -3.055052 0.041422 H 0.827304 -3.858858 1.575095 H -0.698256 -3.864032 0.582184 Methylamine-30water-NPT-pos-1_02027 FINAL SINGLE POINT ENERGY -95.738361895077 Magnitude (Debye) : 1.45872 N -0.224501 -2.149627 1.644631 H -1.072392 -1.688954 1.305042 H -0.536832 -2.496003 2.558746 C 0.168258 -3.328559 0.942329 H 0.717248 -3.064910 0.043775 H 0.819184 -3.840327 1.579579 H -0.678431 -3.869821 0.583518 Methylamine-30water-NPT-pos-1_02028 FINAL SINGLE POINT ENERGY -95.738712181295 Magnitude (Debye) : 1.47978 N -0.223298 -2.153900 1.648942 H -1.077805 -1.709092 1.318474 H -0.529057 -2.499575 2.561846 C 0.168815 -3.331355 0.939475 H 0.733597 -3.072621 0.043410 H 0.817945 -3.832663 1.591423 H -0.664826 -3.883962 0.585185 Methylamine-30water-NPT-pos-1_02029 FINAL SINGLE POINT ENERGY -95.740309618215 Magnitude (Debye) : 1.48846 N -0.222654 -2.157379 1.654138 H -1.081086 -1.730952 1.326139 H -0.517820 -2.502498 2.564788 C 0.169626 -3.333338 0.935320 H 0.751973 -3.078301 0.041666 H 0.823321 -3.835935 1.609673 H -0.659257 -3.906923 0.586350 Methylamine-30water-NPT-pos-1_02030 FINAL SINGLE POINT ENERGY -95.741693591282 Magnitude (Debye) : 1.48499 N -0.222462 -2.160205 1.660016 H -1.084075 -1.752993 1.327479 H -0.503486 -2.505629 2.569284 C 0.171050 -3.334857 0.930232 H 0.770613 -3.082408 0.040294 H 0.831758 -3.847329 1.629868 H -0.660130 -3.936774 0.587324 Methylamine-30water-NPT-pos-1_02031 FINAL SINGLE POINT ENERGY -95.741995178688 Magnitude (Debye) : 1.47291 N -0.222609 -2.162533 1.666311 H -1.088168 -1.774008 1.322639 H -0.486743 -2.509629 2.576834 C 0.173309 -3.336420 0.924636 H 0.787730 -3.085476 0.040818 H 0.838766 -3.862939 1.646402 H -0.663420 -3.969646 0.589162 Methylamine-30water-NPT-pos-1_02032 FINAL SINGLE POINT ENERGY -95.741593629369 Magnitude (Debye) : 1.45791 N -0.223039 -2.164503 1.672740 H -1.093623 -1.793444 1.312698 H -0.468372 -2.514694 2.587942 C 0.176451 -3.338481 0.918929 H 0.801924 -3.087890 0.044039 H 0.840896 -3.879260 1.654700 H -0.664635 -4.001009 0.592875 Methylamine-30water-NPT-pos-1_02033 FINAL SINGLE POINT ENERGY -95.741256306821 Magnitude (Debye) : 1.44645 N -0.223772 -2.166238 1.679037 H -1.099465 -1.811375 1.299628 H -0.449098 -2.520434 2.601704 C 0.180396 -3.341327 0.913456 H 0.812445 -3.089747 0.049783 H 0.836526 -3.893878 1.652241 H -0.660378 -4.026888 0.598871 Methylamine-30water-NPT-pos-1_02034 FINAL SINGLE POINT ENERGY -95.741300053442 Magnitude (Debye) : 1.44396 N -0.224868 -2.167857 1.684987 H -1.104065 -1.828185 1.285921 H -0.429581 -2.526005 2.616086 C 0.184978 -3.345040 0.908499 H 0.819302 -3.090823 0.056906 H 0.825979 -3.905713 1.638828 H -0.649094 -4.044587 0.606780 Methylamine-30water-NPT-pos-1_02035 FINAL SINGLE POINT ENERGY -95.741408758926 Magnitude (Debye) : 1.45290 N -0.226369 -2.169493 1.690429 H -1.106019 -1.844191 1.274043 H -0.410476 -2.530433 2.628727 C 0.189985 -3.349505 0.904257 H 0.823166 -3.090650 0.063541 H 0.811457 -3.915136 1.616606 H -0.631295 -4.053036 0.615500 Methylamine-30water-NPT-pos-1_02036 FINAL SINGLE POINT ENERGY -95.740928544405 Magnitude (Debye) : 1.47110 N -0.228235 -2.171299 1.695244 H -1.104840 -1.859399 1.265925 H -0.392490 -2.532949 2.637815 C 0.195194 -3.354416 0.900812 H 0.825076 -3.088657 0.067600 H 0.796864 -3.923983 1.589856 H -0.609556 -4.052926 0.623310 Methylamine-30water-NPT-pos-1_02037 FINAL SINGLE POINT ENERGY -95.739741833752 Magnitude (Debye) : 1.49186 N -0.230330 -2.173439 1.699339 H -1.101270 -1.873428 1.262626 H -0.376380 -2.533220 2.642690 C 0.200439 -3.359292 0.898116 H 0.825990 -3.084389 0.067442 H 0.787174 -3.935184 1.564208 H -0.588250 -4.046628 0.628044 Methylamine-30water-NPT-pos-1_02038 FINAL SINGLE POINT ENERGY -95.738806609396 Magnitude (Debye) : 1.50651 N -0.232427 -2.176076 1.702639 H -1.097192 -1.885584 1.264229 H -0.362896 -2.531434 2.644040 C 0.205697 -3.363586 0.896060 H 0.826371 -3.077730 0.062494 H 0.786900 -3.951536 1.544811 H -0.572699 -4.037652 0.627447 Methylamine-30water-NPT-pos-1_02039 FINAL SINGLE POINT ENERGY -95.739195602051 Magnitude (Debye) : 1.50839 N -0.234245 -2.179347 1.705071 H -1.095107 -1.895069 1.270016 H -0.352689 -2.528227 2.643680 C 0.211129 -3.366904 0.894600 H 0.826041 -3.069014 0.053481 H 0.797933 -3.973780 1.533918 H -0.567411 -4.029338 0.619802 Methylamine-30water-NPT-pos-1_02040 FINAL SINGLE POINT ENERGY -95.740646369694 Magnitude (Debye) : 1.49547 N -0.235525 -2.183338 1.706555 H -1.097230 -1.901278 1.278927 H -0.346195 -2.524458 2.643907 C 0.216974 -3.369210 0.893790 H 0.824350 -3.058955 0.042153 H 0.818404 -3.999504 1.529827 H -0.573894 -4.023143 0.604694 Methylamine-30water-NPT-pos-1_02041 FINAL SINGLE POINT ENERGY -95.741897629810 Magnitude (Debye) : 1.47047 N -0.236104 -2.188075 1.707024 H -1.104469 -1.904116 1.290122 H -0.343532 -2.520877 2.646547 C 0.223354 -3.370804 0.893692 H 0.820542 -3.048428 0.030679 H 0.843761 -4.024170 1.528323 H -0.589655 -4.017914 0.583351 Methylamine-30water-NPT-pos-1_02042 FINAL SINGLE POINT ENERGY -95.742212278731 Magnitude (Debye) : 1.43918 N -0.235971 -2.193525 1.706465 H -1.115860 -1.904159 1.303302 H -0.344435 -2.517836 2.652078 C 0.230172 -3.372105 0.894265 H 0.814118 -3.038224 0.021022 H 0.868888 -4.043158 1.525033 H -0.609417 -4.010913 0.558241 Methylamine-30water-NPT-pos-1_02043 FINAL SINGLE POINT ENERGY -95.741880902987 Magnitude (Debye) : 1.40840 N -0.235253 -2.199612 1.704954 H -1.128877 -1.902542 1.318547 H -0.348251 -2.515234 2.659360 C 0.237162 -3.373436 0.895350 H 0.805086 -3.028854 0.014499 H 0.889689 -4.053230 1.516941 H -0.627397 -3.999528 0.532257 Methylamine-30water-NPT-pos-1_02044 FINAL SINGLE POINT ENERGY -95.741610935366 Magnitude (Debye) : 1.38418 N -0.234144 -2.206237 1.702674 H -1.140435 -1.900621 1.335839 H -0.353997 -2.512739 2.666193 C 0.243975 -3.374934 0.896712 H 0.794063 -3.020451 0.011557 H 0.903801 -4.053139 1.502908 H -0.639020 -3.982376 0.508032 Methylamine-30water-NPT-pos-1_02045 FINAL SINGLE POINT ENERGY -95.741680404504 Magnitude (Debye) : 1.37044 N -0.232837 -2.213291 1.699883 H -1.147983 -1.899607 1.354670 H -0.360482 -2.510123 2.670325 C 0.250232 -3.376557 0.898078 H 0.782257 -3.012757 0.011760 H 0.910872 -4.043788 1.483721 H -0.641672 -3.959597 0.487571 Methylamine-30water-NPT-pos-1_02046 FINAL SINGLE POINT ENERGY -95.741653918849 Magnitude (Debye) : 1.36794 N -0.231459 -2.220665 1.696864 H -1.150263 -1.900278 1.373868 H -0.366462 -2.507503 2.670360 C 0.255548 -3.378089 0.899140 H 0.771307 -3.005178 0.013963 H 0.912654 -4.028205 1.461971 H -0.634873 -3.932746 0.472056 Methylamine-30water-NPT-pos-1_02047 FINAL SINGLE POINT ENERGY -95.740898597215 Magnitude (Debye) : 1.37391 N -0.230042 -2.228246 1.693880 H -1.147616 -1.902827 1.391676 H -0.370797 -2.505423 2.666267 C 0.259577 -3.379163 0.899568 H 0.763012 -2.996932 0.016691 H 0.912835 -4.011196 1.441689 H -0.620269 -3.904573 0.461701 Methylamine-30water-NPT-pos-1_02048 FINAL SINGLE POINT ENERGY -95.739548936262 Magnitude (Debye) : 1.38269 N -0.228524 -2.235921 1.691133 H -1.141831 -1.906866 1.406007 H -0.372588 -2.504772 2.659419 C 0.262109 -3.379314 0.899063 H 0.758979 -2.987293 0.018643 H 0.916013 -3.998159 1.427301 H -0.601501 -3.878762 0.455627 Methylamine-30water-NPT-pos-1_02049 FINAL SINGLE POINT ENERGY -95.738588638759 Magnitude (Debye) : 1.38740 N -0.226786 -2.243569 1.688745 H -1.135495 -1.911608 1.414859 H -0.371266 -2.506591 2.652184 C 0.263243 -3.378137 0.897465 H 0.760257 -2.975888 0.019193 H 0.925456 -3.992848 1.421734 H -0.583674 -3.859477 0.451919 Methylamine-30water-NPT-pos-1_02050 FINAL SINGLE POINT ENERGY -95.738687554568 Magnitude (Debye) : 1.38258 N -0.224726 -2.251065 1.686772 H -1.130911 -1.916236 1.416802 H -0.366614 -2.511790 2.647080 C 0.263470 -3.375479 0.894836 H 0.767089 -2.962927 0.018618 H 0.940863 -3.995367 1.424742 H -0.571963 -3.850511 0.448172 Methylamine-30water-NPT-pos-1_02051 FINAL SINGLE POINT ENERGY -95.739615651207 Magnitude (Debye) : 1.36597 N -0.222337 -2.258275 1.685237 H -1.128987 -1.920339 1.411418 H -0.358716 -2.520829 2.645700 C 0.263486 -3.371504 0.891368 H 0.778833 -2.949229 0.017955 H 0.958406 -4.002417 1.433131 H -0.569339 -3.854011 0.442627 Methylamine-30water-NPT-pos-1_02052 FINAL SINGLE POINT ENERGY -95.740584797952 Magnitude (Debye) : 1.33873 N -0.219745 -2.265065 1.684170 H -1.128778 -1.924115 1.399460 H -0.347897 -2.533527 2.647931 C 0.263838 -3.366616 0.887190 H 0.794124 -2.936030 0.018536 H 0.973001 -4.009473 1.442624 H -0.574807 -3.869443 0.435212 Methylamine-30water-NPT-pos-1_02053 FINAL SINGLE POINT ENERGY -95.740982703414 Magnitude (Debye) : 1.30448 N -0.217168 -2.271321 1.683618 H -1.128049 -1.928208 1.382666 H -0.334694 -2.549095 2.652015 C 0.264755 -3.361331 0.882287 H 0.811220 -2.924651 0.021441 H 0.980506 -4.012765 1.449579 H -0.583903 -3.893731 0.427457 Methylamine-30water-NPT-pos-1_02054 FINAL SINGLE POINT ENERGY -95.740916431514 Magnitude (Debye) : 1.26857 N -0.214829 -2.276977 1.683632 H -1.124421 -1.933292 1.363308 H -0.319875 -2.566414 2.655400 C 0.266218 -3.356162 0.876574 H 0.828432 -2.916181 0.027088 H 0.978748 -4.010178 1.451780 H -0.591001 -3.922485 0.421439 Methylamine-30water-NPT-pos-1_02055 FINAL SINGLE POINT ENERGY -95.740893163163 Magnitude (Debye) : 1.23743 N -0.212880 -2.282028 1.684229 H -1.116438 -1.939692 1.343684 H -0.304429 -2.584364 2.655842 C 0.268085 -3.351536 0.869986 H 0.844478 -2.911222 0.035025 H 0.967745 -4.001466 1.448644 H -0.591436 -3.951315 0.418771 Methylamine-30water-NPT-pos-1_02056 FINAL SINGLE POINT ENERGY -95.741044980668 Magnitude (Debye) : 1.21750 N -0.211359 -2.286527 1.685367 H -1.104156 -1.947146 1.325701 H -0.289500 -2.602091 2.652219 C 0.270163 -3.347735 0.862505 H 0.858693 -2.909770 0.043948 H 0.949649 -3.988226 1.441233 H -0.582501 -3.976649 0.420141 Methylamine-30water-NPT-pos-1_02057 FINAL SINGLE POINT ENERGY -95.740985950207 Magnitude (Debye) : 1.21340 N -0.210189 -2.290557 1.686929 H -1.089226 -1.954777 1.310622 H -0.276293 -2.619153 2.644875 C 0.272225 -3.344858 0.854156 H 0.871062 -2.911229 0.051905 H 0.928492 -3.973683 1.432145 H -0.563669 -3.996105 0.425214 Methylamine-30water-NPT-pos-1_02058 FINAL SINGLE POINT ENERGY -95.740426095944 Magnitude (Debye) : 1.22566 N -0.209205 -2.294208 1.688732 H -1.074479 -1.961251 1.299014 H -0.265955 -2.635547 2.635498 C 0.274072 -3.342814 0.845000 H 0.882074 -2.914588 0.056715 H 0.909485 -3.962023 1.425009 H -0.536551 -4.008714 0.432663 Methylamine-30water-NPT-pos-1_02059 FINAL SINGLE POINT ENERGY -95.739679033280 Magnitude (Debye) : 1.24968 N -0.208210 -2.297558 1.690546 H -1.063044 -1.965134 1.290961 H -0.259457 -2.651602 2.626549 C 0.275657 -3.341388 0.835173 H 0.892394 -2.918754 0.056550 H 0.897492 -3.956934 1.423211 H -0.504743 -4.015118 0.440249 Methylamine-30water-NPT-pos-1_02060 FINAL SINGLE POINT ENERGY -95.739166105176 Magnitude (Debye) : 1.27723 N -0.207055 -2.300662 1.692139 H -1.057188 -1.965391 1.286490 H -0.257515 -2.667703 2.620288 C 0.277239 -3.340351 0.824975 H 0.902479 -2.922898 0.050515 H 0.895063 -3.959710 1.428052 H -0.473443 -4.017627 0.445056 Methylamine-30water-NPT-pos-1_02061 FINAL SINGLE POINT ENERGY -95.738905026551 Magnitude (Debye) : 1.30020 N -0.205695 -2.303554 1.693317 H -1.057376 -1.961803 1.285971 H -0.260542 -2.683933 2.617734 C 0.279392 -3.339547 0.814878 H 0.912274 -2.926670 0.038962 H 0.901494 -3.968421 1.437742 H -0.448425 -4.019694 0.444040 Methylamine-30water-NPT-pos-1_02062 FINAL SINGLE POINT ENERGY -95.738966559055 Magnitude (Debye) : 1.31382 N -0.204198 -2.306254 1.693964 H -1.062183 -1.955062 1.290147 H -0.268607 -2.699859 2.618154 C 0.282766 -3.338926 0.805393 H 0.921158 -2.930153 0.023346 H 0.913749 -3.979054 1.448271 H -0.434159 -4.024406 0.435004 Methylamine-30water-NPT-pos-1_02063 FINAL SINGLE POINT ENERGY -95.739480562032 Magnitude (Debye) : 1.31715 N -0.202704 -2.308800 1.694052 H -1.069047 -1.946479 1.299729 H -0.281398 -2.714651 2.619449 C 0.287768 -3.338600 0.796869 H 0.928161 -2.933649 0.005729 H 0.928172 -3.987465 1.455233 H -0.431817 -4.032515 0.417634 Methylamine-30water-NPT-pos-1_02064 FINAL SINGLE POINT ENERGY -95.740276242163 Magnitude (Debye) : 1.31202 N -0.201358 -2.311256 1.693625 H -1.075340 -1.937499 1.314884 H -0.298220 -2.727449 2.619135 C 0.294405 -3.338838 0.789412 H 0.932313 -2.937412 -0.011813 H 0.941712 -3.990708 1.455212 H -0.438829 -4.041769 0.393757 Methylamine-30water-NPT-pos-1_02065 FINAL SINGLE POINT ENERGY -95.741143522045 Magnitude (Debye) : 1.30241 N -0.200257 -2.313711 1.692764 H -1.079216 -1.929273 1.334894 H -0.318060 -2.737750 2.615322 C 0.302350 -3.339945 0.782923 H 0.932976 -2.941434 -0.027649 H 0.952488 -3.987534 1.446411 H -0.450447 -4.048269 0.366558 Methylamine-30water-NPT-pos-1_02066 FINAL SINGLE POINT ENERGY -95.741970517618 Magnitude (Debye) : 1.29411 N -0.199417 -2.316258 1.691550 H -1.080028 -1.922367 1.358106 H -0.339709 -2.745647 2.607332 C 0.311095 -3.342100 0.777177 H 0.930053 -2.945328 -0.040879 H 0.960036 -3.978466 1.428864 H -0.461798 -4.048406 0.339452 Methylamine-30water-NPT-pos-1_02067 FINAL SINGLE POINT ENERGY -95.742488841037 Magnitude (Debye) : 1.29323 N -0.198766 -2.318979 1.690032 H -1.078361 -1.916682 1.382115 H -0.361913 -2.751892 2.595873 C 0.320041 -3.345256 0.771883 H 0.924047 -2.948311 -0.051412 H 0.965451 -3.965747 1.404472 H -0.469159 -4.039995 0.315298 Methylamine-30water-NPT-pos-1_02068 FINAL SINGLE POINT ENERGY -95.742376152718 Magnitude (Debye) : 1.30399 N -0.198161 -2.321938 1.688232 H -1.075667 -1.911579 1.404129 H -0.383529 -2.757762 2.582774 C 0.328557 -3.349124 0.766704 H 0.915979 -2.949286 -0.059874 H 0.971367 -3.953111 1.376821 H -0.470424 -4.022592 0.296045 Methylamine-30water-NPT-pos-1_02069 FINAL SINGLE POINT ENERGY -95.741862908373 Magnitude (Debye) : 1.32666 N -0.197436 -2.325169 1.686158 H -1.073523 -1.906247 1.421458 H -0.403606 -2.764723 2.570303 C 0.336056 -3.353238 0.761309 H 0.907186 -2.947024 -0.067300 H 0.981368 -3.945012 1.350388 H -0.465222 -3.997424 0.282584 Methylamine-30water-NPT-pos-1_02070 FINAL SINGLE POINT ENERGY -95.741612696990 Magnitude (Debye) : 1.35684 N -0.196472 -2.328682 1.683838 H -1.072743 -1.900196 1.431988 H -0.421386 -2.773937 2.560234 C 0.342162 -3.357063 0.755485 H 0.899025 -2.940426 -0.074671 H 0.998405 -3.944985 1.328860 H -0.454975 -3.967247 0.274664 Methylamine-30water-NPT-pos-1_02071 FINAL SINGLE POINT ENERGY -95.741602601187 Magnitude (Debye) : 1.38682 N -0.195246 -2.332460 1.681343 H -1.072829 -1.893628 1.434465 H -0.436221 -2.785841 2.553080 C 0.346902 -3.360149 0.749260 H 0.892565 -2.928831 -0.082424 H 1.022741 -3.953770 1.313277 H -0.442876 -3.936134 0.270832 Methylamine-30water-NPT-pos-1_02072 FINAL SINGLE POINT ENERGY -95.741148047593 Magnitude (Debye) : 1.40869 N -0.193826 -2.336486 1.678800 H -1.072131 -1.887448 1.428543 H -0.447546 -2.800021 2.547962 C 0.350765 -3.362204 0.742910 H 0.888348 -2.912274 -0.090167 H 1.051246 -3.968853 1.301668 H -0.433461 -3.908961 0.268619 Methylamine-30water-NPT-pos-1_02073 FINAL SINGLE POINT ENERGY -95.740367912790 Magnitude (Debye) : 1.41732 N -0.192324 -2.340769 1.676364 H -1.068592 -1.882925 1.414638 H -0.454975 -2.815450 2.543147 C 0.354468 -3.363083 0.736794 H 0.886301 -2.891563 -0.096780 H 1.078864 -3.985944 1.290577 H -0.431208 -3.890229 0.265317 Methylamine-30water-NPT-pos-1_02074 FINAL SINGLE POINT ENERGY -95.740191294713 Magnitude (Debye) : 1.41137 N -0.190826 -2.345348 1.674166 H -1.060582 -1.881211 1.393697 H -0.458479 -2.830918 2.536887 C 0.358588 -3.362783 0.731127 H 0.885838 -2.868129 -0.100844 H 1.100751 -4.000888 1.276880 H -0.438212 -3.882409 0.259330 Methylamine-30water-NPT-pos-1_02075 FINAL SINGLE POINT ENERGY -95.740895624369 Magnitude (Debye) : 1.39270 N -0.189342 -2.350279 1.672265 H -1.047473 -1.882953 1.366974 H -0.458522 -2.845435 2.528130 C 0.363293 -3.361439 0.725868 H 0.886095 -2.843714 -0.101183 H 1.113625 -4.010805 1.258751 H -0.452575 -3.884929 0.251132 Methylamine-30water-NPT-pos-1_02076 FINAL SINGLE POINT ENERGY -95.741854142737 Magnitude (Debye) : 1.36591 N -0.187789 -2.355617 1.670625 H -1.029810 -1.888108 1.335842 H -0.456114 -2.858511 2.516892 C 0.368349 -3.359258 0.720774 H 0.886226 -2.819991 -0.097294 H 1.116295 -4.014490 1.235886 H -0.469243 -3.894790 0.242798 Methylamine-30water-NPT-pos-1_02077 FINAL SINGLE POINT ENERGY -95.742394576599 Magnitude (Debye) : 1.33810 N -0.186005 -2.361395 1.669127 H -1.009127 -1.895988 1.301661 H -0.452739 -2.870256 2.504272 C 0.373282 -3.356417 0.715533 H 0.885657 -2.798237 -0.089583 H 1.109793 -4.012518 1.209451 H -0.482437 -3.908119 0.236656 Methylamine-30water-NPT-pos-1_02078 FINAL SINGLE POINT ENERGY -95.742212607916 Magnitude (Debye) : 1.31760 N -0.183794 -2.367611 1.667602 H -0.987449 -1.905506 1.265770 H -0.450175 -2.881266 2.492065 C 0.377546 -3.352988 0.709861 H 0.884249 -2.779114 -0.079373 H 1.097314 -4.007217 1.181904 H -0.487636 -3.921404 0.234273 Methylamine-30water-NPT-pos-1_02079 FINAL SINGLE POINT ENERGY -95.741526704472 Magnitude (Debye) : 1.31146 N -0.180996 -2.374218 1.665871 H -0.966640 -1.915567 1.229602 H -0.450181 -2.892278 2.482032 C 0.380619 -3.348933 0.703553 H 0.882311 -2.762611 -0.068717 H 1.083735 -4.002286 1.156584 H -0.482459 -3.932088 0.236084 Methylamine-30water-NPT-pos-1_02080 FINAL SINGLE POINT ENERGY -95.741035473655 Magnitude (Debye) : 1.32280 N -0.177545 -2.381135 1.663799 H -0.947869 -1.925412 1.194880 H -0.454131 -2.903699 2.475031 C 0.382141 -3.344171 0.696520 H 0.880504 -2.748186 -0.060005 H 1.074285 -4.001623 1.136798 H -0.466856 -3.938801 0.241388 Methylamine-30water-NPT-pos-1_02081 FINAL SINGLE POINT ENERGY -95.741094830977 Magnitude (Debye) : 1.34927 N -0.173499 -2.388271 1.661340 H -0.931476 -1.934716 1.163637 H -0.462730 -2.915280 2.470499 C 0.382094 -3.338712 0.688862 H 0.879605 -2.735130 -0.055402 H 1.072407 -4.007335 1.124457 H -0.443056 -3.941532 0.248445 Methylamine-30water-NPT-pos-1_02082 FINAL SINGLE POINT ENERGY -95.741068151624 Magnitude (Debye) : 1.38368 N -0.169012 -2.395550 1.658538 H -0.917276 -1.943419 1.137980 H -0.475940 -2.926194 2.466613 C 0.380932 -3.332742 0.680882 H 0.880205 -2.723017 -0.056270 H 1.078202 -4.018209 1.119157 H -0.415338 -3.941750 0.254644 Methylamine-30water-NPT-pos-1_02083 FINAL SINGLE POINT ENERGY -95.740316980573 Magnitude (Debye) : 1.41693 N -0.164287 -2.402918 1.655510 H -0.905014 -1.951404 1.119671 H -0.493118 -2.935447 2.461040 C 0.379499 -3.326569 0.673000 H 0.882434 -2.712034 -0.062797 H 1.088923 -4.030222 1.118583 H -0.389317 -3.942200 0.256866 Methylamine-30water-NPT-pos-1_02084 FINAL SINGLE POINT ENERGY -95.739410265272 Magnitude (Debye) : 1.44145 N -0.159522 -2.410322 1.652387 H -0.894694 -1.958250 1.109738 H -0.513277 -2.942376 2.451796 C 0.378727 -3.320492 0.665586 H 0.885858 -2.702966 -0.074048 H 1.100864 -4.038576 1.119766 H -0.370352 -3.945920 0.252291 Methylamine-30water-NPT-pos-1_02085 FINAL SINGLE POINT ENERGY -95.739401505748 Magnitude (Debye) : 1.45289 N -0.154874 -2.417691 1.649275 H -0.886671 -1.963135 1.108273 H -0.535360 -2.946988 2.437868 C 0.379304 -3.314802 0.658812 H 0.889621 -2.696882 -0.088374 H 1.110919 -4.039479 1.120134 H -0.361315 -3.954474 0.239552 Methylamine-30water-NPT-pos-1_02086 FINAL SINGLE POINT ENERGY -95.740394010213 Magnitude (Debye) : 1.45025 N -0.150448 -2.424925 1.646232 H -0.881524 -1.964935 1.114466 H -0.558463 -2.950076 2.419456 C 0.381477 -3.309834 0.652587 H 0.892735 -2.694688 -0.103970 H 1.117280 -4.030979 1.117975 H -0.361288 -3.966639 0.219488 Methylamine-30water-NPT-pos-1_02087 FINAL SINGLE POINT ENERGY -95.741631715100 Magnitude (Debye) : 1.43640 N -0.146313 -2.431898 1.643261 H -0.879715 -1.962471 1.126882 H -0.581930 -2.953116 2.397829 C 0.385078 -3.305943 0.646625 H 0.894390 -2.696774 -0.119341 H 1.119636 -4.013173 1.112602 H -0.366449 -3.978938 0.194756 Methylamine-30water-NPT-pos-1_02088 FINAL SINGLE POINT ENERGY -95.742442987744 Magnitude (Debye) : 1.41835 N -0.142533 -2.438460 1.640325 H -0.881144 -1.954875 1.143876 H -0.605295 -2.957922 2.374827 C 0.389679 -3.303368 0.640550 H 0.894172 -2.702815 -0.133594 H 1.119242 -3.988157 1.104405 H -0.372185 -3.987409 0.168683 Methylamine-30water-NPT-pos-1_02089 FINAL SINGLE POINT ENERGY -95.742617360126 Magnitude (Debye) : 1.40534 N -0.139211 -2.444450 1.637373 H -0.884820 -1.941908 1.163977 H -0.628042 -2.966144 2.352132 C 0.394722 -3.302133 0.633985 H 0.892162 -2.711737 -0.146551 H 1.118859 -3.959784 1.094841 H -0.374708 -3.989085 0.144289 Methylamine-30water-NPT-pos-1_02090 FINAL SINGLE POINT ENERGY -95.742436814520 Magnitude (Debye) : 1.40489 N -0.136507 -2.449737 1.634394 H -0.888858 -1.924125 1.186036 H -0.649320 -2.978770 2.330643 C 0.399618 -3.302052 0.626613 H 0.888921 -2.721866 -0.158684 H 1.122276 -3.932959 1.086143 H -0.371734 -3.982637 0.123791 Methylamine-30water-NPT-pos-1_02091 FINAL SINGLE POINT ENERGY -95.742519423339 Magnitude (Debye) : 1.41916 N -0.134626 -2.454253 1.631443 H -0.890914 -1.902748 1.209131 H -0.667835 -2.995876 2.310250 C 0.403891 -3.302837 0.618239 H 0.885365 -2.731233 -0.170855 H 1.132975 -3.912183 1.080469 H -0.362647 -3.968501 0.108407 Methylamine-30water-NPT-pos-1_02092 FINAL SINGLE POINT ENERGY -95.743064778717 Magnitude (Debye) : 1.44368 N -0.133758 -2.458019 1.628638 H -0.888808 -1.879326 1.232381 H -0.682088 -3.016722 2.290132 C 0.407364 -3.304224 0.608879 H 0.882534 -2.737983 -0.183896 H 1.152172 -3.899731 1.078621 H -0.348530 -3.948823 0.098248 Methylamine-30water-NPT-pos-1_02093 FINAL SINGLE POINT ENERGY -95.743368546678 Magnitude (Debye) : 1.46914 N -0.134010 -2.461134 1.626109 H -0.881101 -1.855322 1.254815 H -0.690833 -3.040081 2.269316 C 0.410283 -3.305996 0.598785 H 0.881299 -2.740795 -0.198135 H 1.177707 -3.894814 1.079314 H -0.332153 -3.927291 0.092220 Methylamine-30water-NPT-pos-1_02094 FINAL SINGLE POINT ENERGY -95.742764616377 Magnitude (Debye) : 1.48500 N -0.135355 -2.463758 1.623956 H -0.867420 -1.831787 1.275357 H -0.693506 -3.064608 2.247202 C 0.413237 -3.307910 0.588373 H 0.882095 -2.739156 -0.213110 H 1.204954 -3.894540 1.079754 H -0.317654 -3.908674 0.088113 Methylamine-30water-NPT-pos-1_02095 FINAL SINGLE POINT ENERGY -95.741716486913 Magnitude (Debye) : 1.48338 N -0.137619 -2.466096 1.622215 H -0.848504 -1.809185 1.292915 H -0.690480 -3.089141 2.223855 C 0.416918 -3.309646 0.578065 H 0.884792 -2.733417 -0.227638 H 1.228876 -3.895630 1.076948 H -0.309427 -3.897707 0.083257 Methylamine-30water-NPT-pos-1_02096 FINAL SINGLE POINT ENERGY -95.741221888552 Magnitude (Debye) : 1.46130 N -0.140504 -2.468374 1.620851 H -0.825963 -1.787428 1.306522 H -0.683066 -3.112879 2.200069 C 0.421811 -3.310889 0.568128 H 0.888753 -2.724593 -0.240204 H 1.245624 -3.895617 1.068719 H -0.310056 -3.897287 0.075861 Methylamine-30water-NPT-pos-1_02097 FINAL SINGLE POINT ENERGY -95.741375235253 Magnitude (Debye) : 1.42096 N -0.143637 -2.470803 1.619753 H -0.801788 -1.766160 1.315497 H -0.673303 -3.135405 2.177178 C 0.427981 -3.311455 0.558578 H 0.893053 -2.714008 -0.249472 H 1.253269 -3.893306 1.054147 H -0.318559 -3.907030 0.066195 Methylamine-30water-NPT-pos-1_02098 FINAL SINGLE POINT ENERGY -95.741363422550 Magnitude (Debye) : 1.36910 N -0.146654 -2.473544 1.618754 H -0.777757 -1.745262 1.319588 H -0.663547 -3.156524 2.156681 C 0.435052 -3.311294 0.549216 H 0.896744 -2.702911 -0.254698 H 1.252028 -3.888860 1.033665 H -0.330712 -3.923564 0.056364 Methylamine-30water-NPT-pos-1_02099 FINAL SINGLE POINT ENERGY -95.740559402471 Magnitude (Debye) : 1.31594 N -0.149257 -2.476691 1.617669 H -0.754979 -1.725321 1.319059 H -0.655953 -3.175941 2.139774 C 0.442373 -3.310406 0.539762 H 0.899109 -2.692153 -0.255960 H 1.244257 -3.883765 1.009016 H -0.341176 -3.942250 0.048934 Methylamine-30water-NPT-pos-1_02100 FINAL SINGLE POINT ENERGY -95.739133381103 Magnitude (Debye) : 1.27274 N -0.151257 -2.480296 1.616341 H -0.733824 -1.707751 1.314629 H -0.652056 -3.192933 2.126985 C 0.449192 -3.308772 0.529981 H 0.899818 -2.682025 -0.254171 H 1.234145 -3.880619 0.983000 H -0.345508 -3.958826 0.045743 Methylamine-30water-NPT-pos-1_02101 FINAL SINGLE POINT ENERGY -95.737952270578 Magnitude (Debye) : 1.24841 N -0.152563 -2.484399 1.614668 H -0.714226 -1.694408 1.307267 H -0.652597 -3.206266 2.118076 C 0.454825 -3.306349 0.519755 H 0.898973 -2.672235 -0.250919 H 1.226679 -3.882415 0.958806 H -0.341151 -3.970268 0.047420 Methylamine-30water-NPT-pos-1_02102 FINAL SINGLE POINT ENERGY -95.737897127758 Magnitude (Debye) : 1.24693 N -0.153138 -2.489044 1.612601 H -0.696108 -1.686919 1.297933 H -0.657642 -3.214474 2.112237 C 0.458835 -3.303133 0.509158 H 0.897041 -2.662070 -0.248124 H 1.225734 -3.891134 0.938852 H -0.327702 -3.975110 0.053361 Methylamine-30water-NPT-pos-1_02103 FINAL SINGLE POINT ENERGY -95.738834982182 Magnitude (Debye) : 1.26634 N -0.152958 -2.494276 1.610128 H -0.679684 -1.686073 1.287356 H -0.666864 -3.216365 2.108434 C 0.461204 -3.299230 0.498492 H 0.894676 -2.650723 -0.247555 H 1.232191 -3.906263 0.923700 H -0.306906 -3.973586 0.061844 Methylamine-30water-NPT-pos-1_02104 FINAL SINGLE POINT ENERGY -95.739686377243 Magnitude (Debye) : 1.29953 N -0.151985 -2.500132 1.607259 H -0.665558 -1.691506 1.275911 H -0.679816 -3.211490 2.105739 C 0.462355 -3.294824 0.488235 H 0.892442 -2.637721 -0.250309 H 1.243762 -3.924581 0.912024 H -0.282518 -3.967702 0.070180 Methylamine-30water-NPT-pos-1_02105 FINAL SINGLE POINT ENERGY -95.739792875793 Magnitude (Debye) : 1.33677 N -0.150161 -2.506623 1.604011 H -0.654610 -1.701770 1.263620 H -0.696097 -3.200373 2.103521 C 0.463003 -3.290057 0.478905 H 0.890554 -2.623248 -0.256481 H 1.256627 -3.941492 0.901603 H -0.259779 -3.960985 0.075032 Methylamine-30water-NPT-pos-1_02106 FINAL SINGLE POINT ENERGY -95.739784834360 Magnitude (Debye) : 1.36899 N -0.147431 -2.513707 1.600394 H -0.647709 -1.714788 1.250273 H -0.715368 -3.184409 2.101452 C 0.463885 -3.284978 0.470907 H 0.888769 -2.608188 -0.265188 H 1.267268 -3.952704 0.890398 H -0.244020 -3.957376 0.073180 Methylamine-30water-NPT-pos-1_02107 FINAL SINGLE POINT ENERGY -95.740658478836 Magnitude (Debye) : 1.39002 N -0.143783 -2.521266 1.596409 H -0.645315 -1.728572 1.235663 H -0.737201 -3.165484 2.099357 C 0.465494 -3.279629 0.464411 H 0.886488 -2.593827 -0.274956 H 1.273455 -3.955286 0.877109 H -0.238410 -3.959157 0.062725 Methylamine-30water-NPT-pos-1_02108 FINAL SINGLE POINT ENERGY -95.742254833323 Magnitude (Debye) : 1.39779 N -0.139299 -2.529103 1.592048 H -0.647133 -1.741908 1.219867 H -0.760843 -3.145495 2.096962 C 0.467896 -3.274197 0.459303 H 0.882991 -2.581418 -0.284233 H 1.274553 -3.948112 0.861311 H -0.242314 -3.965299 0.044016 Methylamine-30water-NPT-pos-1_02109 FINAL SINGLE POINT ENERGY -95.743430905575 Magnitude (Debye) : 1.39527 N -0.134170 -2.536965 1.587324 H -0.652004 -1.754622 1.203396 H -0.784998 -3.125988 2.093723 C 0.470771 -3.269008 0.455235 H 0.877691 -2.571791 -0.291816 H 1.271582 -3.931990 0.843448 H -0.251912 -3.971949 0.019432 Methylamine-30water-NPT-pos-1_02110 FINAL SINGLE POINT ENERGY -95.743386467305 Magnitude (Debye) : 1.39041 N -0.128691 -2.544584 1.582280 H -0.658161 -1.767271 1.187103 H -0.807847 -3.108086 2.088830 C 0.473572 -3.264374 0.451743 H 0.870313 -2.565104 -0.297101 H 1.267206 -3.909610 0.824760 H -0.262350 -3.974551 -0.007751 Methylamine-30water-NPT-pos-1_02111 FINAL SINGLE POINT ENERGY -95.742332756641 Magnitude (Debye) : 1.39327 N -0.123200 -2.551706 1.576992 H -0.663694 -1.780506 1.171927 H -0.827345 -3.092678 2.081442 C 0.475703 -3.260471 0.448350 H 0.860974 -2.560760 -0.300161 H 1.265436 -3.885137 0.807077 H -0.269550 -3.969649 -0.034406 Methylamine-30water-NPT-pos-1_02112 FINAL SINGLE POINT ENERGY -95.741297956124 Magnitude (Debye) : 1.41141 N -0.118011 -2.558117 1.571556 H -0.667019 -1.794495 1.158605 H -0.841720 -3.080684 2.071027 C 0.476658 -3.257334 0.444658 H 0.850195 -2.557489 -0.301670 H 1.270569 -3.863118 0.792270 H -0.271000 -3.955671 -0.058129 Methylamine-30water-NPT-pos-1_02113 FINAL SINGLE POINT ENERGY -95.741132723086 Magnitude (Debye) : 1.44626 N -0.113348 -2.563656 1.566071 H -0.667221 -1.808628 1.147482 H -0.849923 -3.073208 2.057635 C 0.476209 -3.254957 0.440424 H 0.838821 -2.553631 -0.302651 H 1.285216 -3.846728 0.781360 H -0.265958 -3.933073 -0.077512 Methylamine-30water-NPT-pos-1_02114 FINAL SINGLE POINT ENERGY -95.741497522833 Magnitude (Debye) : 1.49229 N -0.109321 -2.568231 1.560632 H -0.664188 -1.821552 1.138472 H -0.851866 -3.071514 2.041972 C 0.474557 -3.253369 0.435616 H 0.827866 -2.547568 -0.304083 H 1.308508 -3.836399 0.773839 H -0.255497 -3.904258 -0.092340 Methylamine-30water-NPT-pos-1_02115 FINAL SINGLE POINT ENERGY -95.741293947247 Magnitude (Debye) : 1.53872 N -0.105922 -2.571811 1.555312 H -0.658538 -1.831462 1.131166 H -0.848348 -3.076806 2.025248 C 0.472337 -3.252580 0.430379 H 0.818284 -2.538216 -0.306468 H 1.336219 -3.830086 0.767873 H -0.242480 -3.873359 -0.103749 Methylamine-30water-NPT-pos-1_02116 FINAL SINGLE POINT ENERGY -95.740179691262 Magnitude (Debye) : 1.57323 N -0.103073 -2.574413 1.550157 H -0.651348 -1.836635 1.125082 H -0.840664 -3.089872 2.008823 C 0.470427 -3.252446 0.424940 H 0.810747 -2.525378 -0.309567 H 1.362716 -3.824821 0.761219 H -0.231179 -3.845628 -0.114128 Methylamine-30water-NPT-pos-1_02117 FINAL SINGLE POINT ENERGY -95.739161992125 Magnitude (Debye) : 1.58654 N -0.100687 -2.576086 1.545192 H -0.643742 -1.836078 1.120011 H -0.830008 -3.110662 1.993762 C 0.469683 -3.252661 0.419490 H 0.805512 -2.509835 -0.312489 H 1.383045 -3.818167 0.752064 H -0.226010 -3.826095 -0.126316 Methylamine-30water-NPT-pos-1_02118 FINAL SINGLE POINT ENERGY -95.739302659461 Magnitude (Debye) : 1.57537 N -0.098732 -2.576918 1.540434 H -0.636525 -1.830025 1.116271 H -0.816967 -3.137971 1.980502 C 0.470655 -3.252895 0.414053 H 0.802432 -2.493130 -0.314068 H 1.394114 -3.808929 0.739423 H -0.229376 -3.817621 -0.141970 Methylamine-30water-NPT-pos-1_02119 FINAL SINGLE POINT ENERGY -95.740262569029 Magnitude (Debye) : 1.54283 N -0.097242 -2.577035 1.535903 H -0.630062 -1.819991 1.114708 H -0.801425 -3.169421 1.968807 C 0.473410 -3.252932 0.408407 H 0.801079 -2.477141 -0.313355 H 1.395147 -3.797328 0.723238 H -0.240072 -3.819617 -0.160199 Methylamine-30water-NPT-pos-1_02120 FINAL SINGLE POINT ENERGY -95.740802551875 Magnitude (Debye) : 1.49718 N -0.096276 -2.576598 1.531618 H -0.624439 -1.808301 1.116379 H -0.782921 -3.201870 1.958063 C 0.477547 -3.252659 0.402150 H 0.800936 -2.463578 -0.309996 H 1.387816 -3.784962 0.704352 H -0.253903 -3.828684 -0.177926 Methylamine-30water-NPT-pos-1_02121 FINAL SINGLE POINT ENERGY -95.740327192395 Magnitude (Debye) : 1.44963 N -0.095855 -2.575794 1.527589 H -0.619770 -1.797362 1.122136 H -0.761221 -3.232108 1.947729 C 0.482371 -3.251977 0.394865 H 0.801595 -2.453547 -0.304445 H 1.376102 -3.774615 0.684409 H -0.265854 -3.840462 -0.191565 Methylamine-30water-NPT-pos-1_02122 FINAL SINGLE POINT ENERGY -95.739421795551 Magnitude (Debye) : 1.41103 N -0.095911 -2.574822 1.523820 H -0.616442 -1.789001 1.132280 H -0.736765 -3.257584 1.937710 C 0.487100 -3.250749 0.386265 H 0.802906 -2.447277 -0.297972 H 1.365487 -3.769718 0.665552 H -0.271918 -3.851146 -0.198457 Methylamine-30water-NPT-pos-1_02123 FINAL SINGLE POINT ENERGY -95.739190019274 Magnitude (Debye) : 1.38867 N -0.096267 -2.573877 1.520298 H -0.615227 -1.784062 1.146412 H -0.710827 -3.276938 1.928530 C 0.491084 -3.248851 0.376282 H 0.805043 -2.444082 -0.292497 H 1.360981 -3.773151 0.649770 H -0.269938 -3.858214 -0.197493 Methylamine-30water-NPT-pos-1_02124 FINAL SINGLE POINT ENERGY -95.739979954455 Magnitude (Debye) : 1.38443 N -0.096652 -2.573121 1.516986 H -0.617205 -1.782343 1.163504 H -0.685380 -3.290192 1.921305 C 0.494048 -3.246266 0.365109 H 0.808468 -2.442610 -0.290227 H 1.364527 -3.785644 0.638074 H -0.259818 -3.860684 -0.189211 Methylamine-30water-NPT-pos-1_02125 FINAL SINGLE POINT ENERGY -95.740894240575 Magnitude (Debye) : 1.39449 N -0.096747 -2.572654 1.513822 H -0.623527 -1.782903 1.182158 H -0.662674 -3.298537 1.917502 C 0.496196 -3.243096 0.353183 H 0.813751 -2.441370 -0.293139 H 1.373884 -3.804989 0.630134 H -0.243544 -3.859226 -0.175723 Methylamine-30water-NPT-pos-1_02126 FINAL SINGLE POINT ENERGY -95.741001643467 Magnitude (Debye) : 1.41063 N -0.096264 -2.572513 1.510724 H -0.635012 -1.784689 1.200965 H -0.644618 -3.303692 1.918491 C 0.498105 -3.239447 0.341083 H 0.821285 -2.439407 -0.302404 H 1.384185 -3.826890 0.624706 H -0.225031 -3.856141 -0.160496 Methylamine-30water-NPT-pos-1_02127 FINAL SINGLE POINT ENERGY -95.740556974968 Magnitude (Debye) : 1.42351 N -0.095019 -2.572683 1.507621 H -0.651718 -1.787263 1.218848 H -0.632127 -3.307010 1.924999 C 0.500473 -3.235308 0.329384 H 0.830998 -2.436814 -0.318000 H 1.390524 -3.846663 0.620378 H -0.209418 -3.854871 -0.147744 Methylamine-30water-NPT-pos-1_02128 FINAL SINGLE POINT ENERGY -95.740631409356 Magnitude (Debye) : 1.42632 N -0.092981 -2.573126 1.504477 H -0.672712 -1.791181 1.235171 H -0.624775 -3.308803 1.936702 C 0.503858 -3.230571 0.318509 H 0.842251 -2.434734 -0.338743 H 1.389649 -3.860563 0.616079 H -0.201322 -3.858545 -0.141139 Methylamine-30water-NPT-pos-1_02129 FINAL SINGLE POINT ENERGY -95.741668596884 Magnitude (Debye) : 1.41669 N -0.090266 -2.573796 1.501304 H -0.696208 -1.797752 1.249619 H -0.620948 -3.308353 1.952225 C 0.508434 -3.225190 0.308616 H 0.853977 -2.434839 -0.362697 H 1.380516 -3.866437 0.611273 H -0.202515 -3.867892 -0.142282 Methylamine-30water-NPT-pos-1_02130 FINAL SINGLE POINT ENERGY -95.742844410403 Magnitude (Debye) : 1.39708 N -0.087066 -2.574642 1.498150 H -0.720028 -1.808353 1.261939 H -0.618422 -3.304594 1.969580 C 0.513898 -3.219297 0.299594 H 0.864981 -2.438608 -0.387757 H 1.364317 -3.863997 0.606015 H -0.210970 -3.880292 -0.150187 Methylamine-30water-NPT-pos-1_02131 FINAL SINGLE POINT ENERGY -95.743139144589 Magnitude (Debye) : 1.37446 N -0.083577 -2.575602 1.495073 H -0.742167 -1.823733 1.271760 H -0.615039 -3.296973 1.986780 C 0.519582 -3.213134 0.291180 H 0.874256 -2.446754 -0.412133 H 1.344307 -3.854886 0.600972 H -0.222273 -3.891049 -0.162286 Methylamine-30water-NPT-pos-1_02132 FINAL SINGLE POINT ENERGY -95.742421704289 Magnitude (Debye) : 1.35840 N -0.079932 -2.576602 1.492108 H -0.761259 -1.843613 1.278506 H -0.609178 -3.286013 2.002357 C 0.524670 -3.206916 0.283095 H 0.881196 -2.458943 -0.434648 H 1.325360 -3.842457 0.597362 H -0.231887 -3.895573 -0.175836 Methylamine-30water-NPT-pos-1_02133 FINAL SINGLE POINT ENERGY -95.741454392392 Magnitude (Debye) : 1.35729 N -0.076179 -2.577544 1.489246 H -0.776822 -1.866646 1.281424 H -0.599963 -3.273412 2.015680 C 0.528406 -3.200774 0.275147 H 0.885703 -2.473805 -0.454843 H 1.312808 -3.830879 0.596620 H -0.236591 -3.890837 -0.188769 Methylamine-30water-NPT-pos-1_02134 FINAL SINGLE POINT ENERGY -95.741100348299 Magnitude (Debye) : 1.37449 N -0.072278 -2.578305 1.486422 H -0.789252 -1.890704 1.279711 H -0.587217 -3.261708 2.026967 C 0.530302 -3.194812 0.267298 H 0.888184 -2.489177 -0.472891 H 1.310399 -3.823414 0.599647 H -0.235004 -3.875913 -0.199970 Methylamine-30water-NPT-pos-1_02135 FINAL SINGLE POINT ENERGY -95.741325674142 Magnitude (Debye) : 1.40660 N -0.068141 -2.578744 1.483527 H -0.799498 -1.913463 1.272712 H -0.571209 -3.253622 2.036992 C 0.530316 -3.189190 0.259714 H 0.889435 -2.502544 -0.489294 H 1.318371 -3.820714 0.605963 H -0.227693 -3.852051 -0.209350 Methylamine-30water-NPT-pos-1_02136 FINAL SINGLE POINT ENERGY -95.741277541004 Magnitude (Debye) : 1.44451 N -0.063696 -2.578724 1.480446 H -0.808513 -1.933129 1.260195 H -0.552281 -3.251244 2.046504 C 0.528878 -3.184103 0.252734 H 0.890407 -2.511613 -0.504418 H 1.333376 -3.820689 0.613558 H -0.217167 -3.822564 -0.217871 Methylamine-30water-NPT-pos-1_02137 FINAL SINGLE POINT ENERGY -95.740475951221 Magnitude (Debye) : 1.47691 N -0.058950 -2.578140 1.477102 H -0.816690 -1.949029 1.242591 H -0.530560 -3.255347 2.055608 C 0.526741 -3.179661 0.246755 H 0.891893 -2.514843 -0.518020 H 1.350324 -3.820035 0.619650 H -0.207568 -3.792355 -0.227442 Methylamine-30water-NPT-pos-1_02138 FINAL SINGLE POINT ENERGY -95.739565361164 Magnitude (Debye) : 1.49458 N -0.054007 -2.576937 1.473470 H -0.823637 -1.961719 1.221089 H -0.505906 -3.265136 2.063468 C 0.524733 -3.175809 0.242092 H 0.894253 -2.511726 -0.529045 H 1.364452 -3.815924 0.621657 H -0.203559 -3.766673 -0.240345 Methylamine-30water-NPT-pos-1_02139 FINAL SINGLE POINT ENERGY -95.739561999617 Magnitude (Debye) : 1.49342 N -0.049036 -2.575117 1.469564 H -0.828463 -1.972566 1.197473 H -0.478155 -3.278605 2.068570 C 0.523486 -3.172418 0.238841 H 0.897322 -2.502737 -0.535852 H 1.372546 -3.806934 0.617819 H -0.208188 -3.749118 -0.257986 Methylamine-30water-NPT-pos-1_02140 FINAL SINGLE POINT ENERGY -95.740534026510 Magnitude (Debye) : 1.47513 N -0.044192 -2.572733 1.465401 H -0.830347 -1.983073 1.173780 H -0.447445 -3.293281 2.069361 C 0.523222 -3.169411 0.236803 H 0.900502 -2.489019 -0.536740 H 1.373417 -3.793320 0.607456 H -0.220945 -3.740043 -0.279615 Methylamine-30water-NPT-pos-1_02141 FINAL SINGLE POINT ENERGY -95.741522270964 Magnitude (Debye) : 1.44644 N -0.039562 -2.569873 1.460982 H -0.829079 -1.994316 1.151894 H -0.414420 -3.306978 2.064919 C 0.523730 -3.166773 0.235528 H 0.902992 -2.471950 -0.530522 H 1.368051 -3.776982 0.591036 H -0.237933 -3.736846 -0.302341 Methylamine-30water-NPT-pos-1_02142 FINAL SINGLE POINT ENERGY -95.741739204978 Magnitude (Debye) : 1.41747 N -0.035134 -2.566646 1.456284 H -0.825353 -2.006637 1.133223 H -0.380214 -3.318318 2.055365 C 0.524519 -3.164456 0.234464 H 0.904053 -2.452759 -0.516910 H 1.359520 -3.761236 0.570086 H -0.253971 -3.735752 -0.322476 Methylamine-30water-NPT-pos-1_02143 FINAL SINGLE POINT ENERGY -95.741313808354 Magnitude (Debye) : 1.39865 N -0.030798 -2.563159 1.451274 H -0.820750 -2.019604 1.118526 H -0.346334 -3.326948 2.041939 C 0.525016 -3.162306 0.233106 H 0.903231 -2.432262 -0.496663 H 1.352354 -3.750202 0.546851 H -0.264670 -3.733439 -0.336957 Methylamine-30water-NPT-pos-1_02144 FINAL SINGLE POINT ENERGY -95.741057685684 Magnitude (Debye) : 1.39709 N -0.026382 -2.559505 1.445926 H -0.817419 -2.032231 1.107955 H -0.314462 -3.333438 2.026740 C 0.524770 -3.160110 0.231112 H 0.900494 -2.410772 -0.471499 H 1.350933 -3.747537 0.523551 H -0.267474 -3.727806 -0.344088 Methylamine-30water-NPT-pos-1_02145 FINAL SINGLE POINT ENERGY -95.741451751447 Magnitude (Debye) : 1.41423 N -0.021711 -2.555763 1.440252 H -0.817451 -2.043436 1.101294 H -0.286200 -3.338861 2.012188 C 0.523656 -3.157717 0.228365 H 0.896263 -2.388219 -0.443797 H 1.357186 -3.754736 0.501494 H -0.261960 -3.718207 -0.343764 Methylamine-30water-NPT-pos-1_02146 FINAL SINGLE POINT ENERGY -95.741869809418 Magnitude (Debye) : 1.44541 N -0.016682 -2.552012 1.434326 H -0.822097 -2.052581 1.098314 H -0.262832 -3.344110 2.000317 C 0.521994 -3.155112 0.224969 H 0.891307 -2.364461 -0.416161 H 1.369302 -3.770172 0.480733 H -0.249863 -3.705481 -0.337483 Methylamine-30water-NPT-pos-1_02147 FINAL SINGLE POINT ENERGY -95.741325081026 Magnitude (Debye) : 1.48157 N -0.011318 -2.548345 1.428296 H -0.831198 -2.059826 1.099029 H -0.245142 -3.349257 1.992223 C 0.520467 -3.152335 0.221170 H 0.886519 -2.339709 -0.390940 H 1.382783 -3.789833 0.460585 H -0.234928 -3.691857 -0.328246 Methylamine-30water-NPT-pos-1_02148 FINAL SINGLE POINT ENERGY -95.739807593492 Magnitude (Debye) : 1.51279 N -0.005767 -2.544874 1.422375 H -0.843189 -2.066051 1.103684 H -0.233336 -3.353370 1.987928 C 0.519897 -3.149357 0.217249 H 0.882645 -2.314873 -0.369891 H 1.392752 -3.809054 0.440407 H -0.222293 -3.680506 -0.320094 Methylamine-30water-NPT-pos-1_02149 FINAL SINGLE POINT ENERGY -95.738529841246 Magnitude (Debye) : 1.53188 N -0.000256 -2.541730 1.416815 H -0.855703 -2.072402 1.112476 H -0.227095 -3.354912 1.986712 C 0.520973 -3.146054 0.213403 H 0.880112 -2.291604 -0.354097 H 1.395703 -3.823963 0.420026 H -0.216864 -3.674373 -0.316912 Methylamine-30water-NPT-pos-1_02150 FINAL SINGLE POINT ENERGY -95.738568955021 Magnitude (Debye) : 1.53597 N 0.004990 -2.539035 1.411862 H -0.866394 -2.079756 1.125223 H -0.225678 -3.352437 1.987642 C 0.523996 -3.142314 0.209639 H 0.879019 -2.271952 -0.344129 H 1.390218 -3.832243 0.399798 H -0.220938 -3.674478 -0.320686 Methylamine-30water-NPT-pos-1_02151 FINAL SINGLE POINT ENERGY -95.739566634590 Magnitude (Debye) : 1.52616 N 0.009799 -2.536885 1.407727 H -0.873625 -2.088340 1.141177 H -0.228041 -3.345224 1.990035 C 0.528741 -3.138135 0.205735 H 0.879255 -2.257817 -0.340267 H 1.377099 -3.833438 0.380510 H -0.232856 -3.678991 -0.330542 Methylamine-30water-NPT-pos-1_02152 FINAL SINGLE POINT ENERGY -95.740368749516 Magnitude (Debye) : 1.50724 N 0.014096 -2.535334 1.404552 H -0.876851 -2.097581 1.159024 H -0.232972 -3.333603 1.993686 C 0.534549 -3.133587 0.201345 H 0.880658 -2.250430 -0.342662 H 1.359246 -3.829035 0.363244 H -0.248116 -3.684133 -0.343571 Methylamine-30water-NPT-pos-1_02153 FINAL SINGLE POINT ENERGY -95.740434682402 Magnitude (Debye) : 1.48686 N 0.017903 -2.534385 1.402395 H -0.876670 -2.106172 1.177045 H -0.239222 -3.318955 1.998871 C 0.540550 -3.128699 0.196159 H 0.883132 -2.250037 -0.351391 H 1.341247 -3.822255 0.349228 H -0.261734 -3.685978 -0.356511 Methylamine-30water-NPT-pos-1_02154 FINAL SINGLE POINT ENERGY -95.740312429919 Magnitude (Debye) : 1.47301 N 0.021327 -2.533993 1.401237 H -0.874510 -2.112376 1.193416 H -0.245622 -3.303394 2.006120 C 0.545886 -3.123432 0.190005 H 0.886724 -2.255848 -0.366430 H 1.328291 -3.817213 0.339602 H -0.269936 -3.681743 -0.366916 Methylamine-30water-NPT-pos-1_02155 FINAL SINGLE POINT ENERGY -95.740972552211 Magnitude (Debye) : 1.47075 N 0.024507 -2.534078 1.401001 H -0.871953 -2.114512 1.206552 H -0.251186 -3.289197 2.015815 C 0.549936 -3.117772 0.182884 H 0.891647 -2.266265 -0.387557 H 1.324214 -3.817188 0.335068 H -0.270791 -3.670264 -0.373536 Methylamine-30water-NPT-pos-1_02156 FINAL SINGLE POINT ENERGY -95.742519700398 Magnitude (Debye) : 1.48009 N 0.027547 -2.534540 1.401588 H -0.869905 -2.111494 1.215415 H -0.255123 -3.278140 2.027749 C 0.552499 -3.111856 0.174964 H 0.898227 -2.279336 -0.414184 H 1.329558 -3.822746 0.335549 H -0.264292 -3.652032 -0.376330 Methylamine-30water-NPT-pos-1_02157 FINAL SINGLE POINT ENERGY -95.743848555632 Magnitude (Debye) : 1.49598 N 0.030472 -2.535268 1.402898 H -0.868040 -2.103201 1.219692 H -0.256815 -3.271032 2.040866 C 0.553830 -3.105958 0.166553 H 0.906771 -2.293318 -0.445148 H 1.341337 -3.831359 0.340103 H -0.252320 -3.629094 -0.376416 Methylamine-30water-NPT-pos-1_02158 FINAL SINGLE POINT ENERGY -95.743903101150 Magnitude (Debye) : 1.51037 N 0.033230 -2.536147 1.404836 H -0.864923 -2.090471 1.219750 H -0.255808 -3.267679 2.053383 C 0.554511 -3.100346 0.158039 H 0.917370 -2.307109 -0.478575 H 1.354745 -3.838917 0.347207 H -0.238544 -3.604821 -0.375982 Methylamine-30water-NPT-pos-1_02159 FINAL SINGLE POINT ENERGY -95.742847906651 Magnitude (Debye) : 1.51531 N 0.035749 -2.537063 1.407296 H -0.858708 -2.074748 1.216448 H -0.251871 -3.267252 2.063256 C 0.555248 -3.095144 0.149829 H 0.929755 -2.320319 -0.511963 H 1.365208 -3.841667 0.355191 H -0.227807 -3.583320 -0.377917 Methylamine-30water-NPT-pos-1_02160 FINAL SINGLE POINT ENERGY -95.741893159766 Magnitude (Debye) : 1.50573 N 0.037990 -2.537900 1.410136 H -0.847967 -2.057596 1.210876 H -0.245064 -3.268801 2.068755 C 0.556635 -3.090340 0.142257 H 0.943282 -2.333007 -0.542554 H 1.369605 -3.837395 0.362587 H -0.224503 -3.568234 -0.384772 Methylamine-30water-NPT-pos-1_02161 FINAL SINGLE POINT ENERGY -95.741836768070 Magnitude (Debye) : 1.48061 N 0.039994 -2.538546 1.413157 H -0.832284 -2.040268 1.204132 H -0.235798 -3.271691 2.068926 C 0.558927 -3.085897 0.135488 H 0.957044 -2.345278 -0.567843 H 1.366727 -3.825843 0.368362 H -0.230304 -3.561258 -0.397312 Methylamine-30water-NPT-pos-1_02162 FINAL SINGLE POINT ENERGY -95.742064805023 Magnitude (Debye) : 1.44320 N 0.041897 -2.538895 1.416111 H -0.812473 -2.023448 1.197178 H -0.224869 -3.275845 2.063790 C 0.561923 -3.081828 0.129476 H 0.970057 -2.356937 -0.586034 H 1.357374 -3.808738 0.372059 H -0.243051 -3.561485 -0.413813 Methylamine-30water-NPT-pos-1_02163 FINAL SINGLE POINT ENERGY -95.741507670751 Magnitude (Debye) : 1.40084 N 0.043919 -2.538861 1.418717 H -0.790433 -2.007177 1.190760 H -0.213428 -3.281750 2.054236 C 0.565056 -3.078157 0.124041 H 0.981471 -2.367294 -0.596319 H 1.344268 -3.789599 0.373886 H -0.257986 -3.566213 -0.430907 Methylamine-30water-NPT-pos-1_02164 FINAL SINGLE POINT ENERGY -95.740050900699 Magnitude (Debye) : 1.36361 N 0.046319 -2.538394 1.420710 H -0.768655 -1.991031 1.185417 H -0.202880 -3.290174 2.041613 C 0.567610 -3.074860 0.118993 H 0.990773 -2.375137 -0.598947 H 1.331558 -3.773164 0.374661 H -0.270040 -3.572342 -0.445106 Methylamine-30water-NPT-pos-1_02165 FINAL SINGLE POINT ENERGY -95.738762481275 Magnitude (Debye) : 1.34133 N 0.049336 -2.537492 1.421888 H -0.749495 -1.974520 1.181582 H -0.194671 -3.301639 2.027121 C 0.568941 -3.071888 0.114228 H 0.997907 -2.378894 -0.595087 H 1.323536 -3.764092 0.375434 H -0.275435 -3.577345 -0.453858 Methylamine-30water-NPT-pos-1_02166 FINAL SINGLE POINT ENERGY -95.738734092012 Magnitude (Debye) : 1.34025 N 0.053124 -2.536217 1.422143 H -0.734439 -1.957600 1.179714 H -0.190012 -3.315852 2.011316 C 0.568695 -3.069269 0.109783 H 1.003251 -2.376990 -0.586459 H 1.322664 -3.765049 0.376799 H -0.272341 -3.579666 -0.455951 Methylamine-30water-NPT-pos-1_02167 FINAL SINGLE POINT ENERGY -95.739815031789 Magnitude (Debye) : 1.36090 N 0.057716 -2.534676 1.421470 H -0.723727 -1.941006 1.180358 H -0.189672 -3.331466 1.994007 C 0.566948 -3.067170 0.105846 H 1.007393 -2.368381 -0.574780 H 1.328201 -3.775343 0.378317 H -0.261040 -3.578860 -0.451608 Methylamine-30water-NPT-pos-1_02168 FINAL SINGLE POINT ENERGY -95.740913430797 Magnitude (Debye) : 1.39772 N 0.063034 -2.533002 1.419937 H -0.716542 -1.926148 1.184016 H -0.193906 -3.346365 1.974622 C 0.564190 -3.065802 0.102704 H 1.010769 -2.353087 -0.561199 H 1.336754 -3.791384 0.378655 H -0.243956 -3.575666 -0.442508 Methylamine-30water-NPT-pos-1_02169 FINAL SINGLE POINT ENERGY -95.741265014812 Magnitude (Debye) : 1.44114 N 0.068934 -2.531321 1.417650 H -0.711586 -1.914657 1.190910 H -0.202515 -3.358302 1.952770 C 0.561177 -3.065250 0.100661 H 1.013350 -2.332463 -0.546037 H 1.344166 -3.808481 0.376284 H -0.225465 -3.571970 -0.431683 Methylamine-30water-NPT-pos-1_02170 FINAL SINGLE POINT ENERGY -95.741182105119 Magnitude (Debye) : 1.48138 N 0.075246 -2.529744 1.414724 H -0.707692 -1.907802 1.200794 H -0.214977 -3.365584 1.928682 C 0.558729 -3.065381 0.099963 H 1.014612 -2.309002 -0.529002 H 1.347164 -3.822520 0.370133 H -0.211081 -3.570376 -0.422990 Methylamine-30water-NPT-pos-1_02171 FINAL SINGLE POINT ENERGY -95.741620785214 Magnitude (Debye) : 1.51152 N 0.081823 -2.528359 1.411268 H -0.704189 -1.906040 1.212895 H -0.230611 -3.367523 1.903363 C 0.557496 -3.065919 0.100726 H 1.013787 -2.285715 -0.509737 H 1.344119 -3.830862 0.359871 H -0.205557 -3.573043 -0.419836 Methylamine-30water-NPT-pos-1_02172 FINAL SINGLE POINT ENERGY -95.742810554738 Magnitude (Debye) : 1.52836 N 0.088553 -2.527243 1.407395 H -0.700996 -1.908824 1.226012 H -0.248727 -3.364580 1.878456 C 0.557714 -3.066608 0.102840 H 1.010234 -2.265361 -0.488352 H 1.335208 -3.832681 0.345933 H -0.210537 -3.580145 -0.423539 Methylamine-30water-NPT-pos-1_02173 FINAL SINGLE POINT ENERGY -95.743699973866 Magnitude (Debye) : 1.53232 N 0.095360 -2.526470 1.403228 H -0.698465 -1.914702 1.238695 H -0.268702 -3.358163 1.855908 C 0.559120 -3.067311 0.105959 H 1.003752 -2.249812 -0.465719 H 1.322327 -3.829027 0.329409 H -0.223710 -3.589322 -0.432686 Methylamine-30water-NPT-pos-1_02174 FINAL SINGLE POINT ENERGY -95.743237731414 Magnitude (Debye) : 1.52778 N 0.102175 -2.526116 1.398928 H -0.697024 -1.921702 1.249470 H -0.289918 -3.350103 1.837526 C 0.561083 -3.067978 0.109605 H 0.994755 -2.239681 -0.443490 H 1.308830 -3.822677 0.311845 H -0.240349 -3.596790 -0.444111 Methylamine-30water-NPT-pos-1_02175 FINAL SINGLE POINT ENERGY -95.741631432715 Magnitude (Debye) : 1.52240 N 0.108900 -2.526265 1.394701 H -0.696728 -1.927867 1.257042 H -0.311560 -3.341966 1.824573 C 0.562848 -3.068568 0.113311 H 0.984284 -2.234288 -0.423899 H 1.298860 -3.817510 0.294931 H -0.255599 -3.599002 -0.454442 Methylamine-30water-NPT-pos-1_02176 FINAL SINGLE POINT ENERGY -95.740093903339 Magnitude (Debye) : 1.52433 N 0.115366 -2.527004 1.390798 H -0.696935 -1.931765 1.260431 H -0.332420 -3.334515 1.817554 C 0.563777 -3.069076 0.116717 H 0.973831 -2.232012 -0.409357 H 1.296011 -3.817132 0.280055 H -0.265901 -3.593681 -0.461100 Methylamine-30water-NPT-pos-1_02177 FINAL SINGLE POINT ENERGY -95.739625503889 Magnitude (Debye) : 1.53843 N 0.121335 -2.528402 1.387491 H -0.696310 -1.932737 1.259042 H -0.350906 -3.327618 1.816239 C 0.563550 -3.069594 0.119603 H 0.964978 -2.231009 -0.401901 H 1.301639 -3.823067 0.267901 H -0.269503 -3.580146 -0.462697 Methylamine-30water-NPT-pos-1_02178 FINAL SINGLE POINT ENERGY -95.740158348315 Magnitude (Debye) : 1.56364 N 0.126543 -2.530484 1.385027 H -0.693176 -1.930819 1.252668 H -0.365316 -3.320606 1.819916 C 0.562272 -3.070312 0.121866 H 0.958966 -2.230089 -0.402581 H 1.314054 -3.833850 0.258380 H -0.266574 -3.559293 -0.459158 Methylamine-30water-NPT-pos-1_02179 FINAL SINGLE POINT ENERGY -95.740882595627 Magnitude (Debye) : 1.59284 N 0.130767 -2.533207 1.383582 H -0.686049 -1.926466 1.241481 H -0.374256 -3.312817 1.827708 C 0.560422 -3.071393 0.123484 H 0.956352 -2.229327 -0.411071 H 1.329368 -3.845899 0.250937 H -0.259244 -3.533465 -0.451796 Methylamine-30water-NPT-pos-1_02180 FINAL SINGLE POINT ENERGY -95.741206721480 Magnitude (Debye) : 1.61534 N 0.133889 -2.536456 1.383234 H -0.674072 -1.920243 1.226009 H -0.376996 -3.304028 1.838835 C 0.558702 -3.072850 0.124497 H 0.956969 -2.229984 -0.425713 H 1.343211 -3.855318 0.244925 H -0.251439 -3.506165 -0.443233 Methylamine-30water-NPT-pos-1_02181 FINAL SINGLE POINT ENERGY -95.741327982829 Magnitude (Debye) : 1.62094 N 0.135928 -2.540056 1.383962 H -0.657228 -1.912602 1.207116 H -0.373657 -3.294651 1.852776 C 0.557845 -3.074538 0.124991 H 0.960155 -2.233806 -0.443994 H 1.352093 -3.859312 0.239826 H -0.248089 -3.481379 -0.436856 Methylamine-30water-NPT-pos-1_02182 FINAL SINGLE POINT ENERGY -95.741919347203 Magnitude (Debye) : 1.60334 N 0.137040 -2.543796 1.385652 H -0.636307 -1.903790 1.185949 H -0.365199 -3.285669 1.869283 C 0.558380 -3.076261 0.125037 H 0.965077 -2.242178 -0.463213 H 1.354080 -3.856855 0.235330 H -0.253275 -3.462425 -0.435514 Methylamine-30water-NPT-pos-1_02183 FINAL SINGLE POINT ENERGY -95.742971182403 Magnitude (Debye) : 1.56187 N 0.137479 -2.547460 1.388120 H -0.612677 -1.893885 1.163877 H -0.353174 -3.278306 1.888262 C 0.560411 -3.077895 0.124605 H 0.970993 -2.255544 -0.481071 H 1.349037 -3.848870 0.231345 H -0.267931 -3.450786 -0.439915 Methylamine-30water-NPT-pos-1_02184 FINAL SINGLE POINT ENERGY -95.743433520940 Magnitude (Debye) : 1.50170 N 0.137541 -2.550856 1.391150 H -0.587949 -1.882946 1.142438 H -0.339299 -3.273534 1.909497 C 0.563539 -3.079416 0.123540 H 0.977405 -2.273185 -0.496046 H 1.338651 -3.838177 0.228004 H -0.289056 -3.445907 -0.448140 Methylamine-30water-NPT-pos-1_02185 FINAL SINGLE POINT ENERGY -95.742464823301 Magnitude (Debye) : 1.43325 N 0.137503 -2.553855 1.394525 H -0.563662 -1.871204 1.123284 H -0.324987 -3.271573 1.932327 C 0.567012 -3.080861 0.121665 H 0.984146 -2.293314 -0.507568 H 1.326173 -3.829136 0.225650 H -0.311288 -3.446065 -0.456786 Methylamine-30water-NPT-pos-1_02186 FINAL SINGLE POINT ENERGY -95.740543751174 Magnitude (Debye) : 1.36965 N 0.137587 -2.556396 1.398060 H -0.541066 -1.859177 1.108095 H -0.311082 -3.271690 1.955468 C 0.569993 -3.082284 0.118897 H 0.991388 -2.313388 -0.515958 H 1.315488 -3.826627 0.224742 H -0.329258 -3.449394 -0.462586 Methylamine-30water-NPT-pos-1_02187 FINAL SINGLE POINT ENERGY -95.738978465467 Magnitude (Debye) : 1.32257 N 0.137950 -2.558470 1.401600 H -0.521100 -1.847627 1.098441 H -0.297916 -3.272446 1.977164 C 0.571830 -3.083805 0.115311 H 0.999538 -2.330684 -0.522111 H 1.309418 -3.834228 0.225633 H -0.339122 -3.454441 -0.463386 Methylamine-30water-NPT-pos-1_02188 FINAL SINGLE POINT ENERGY -95.738592007734 Magnitude (Debye) : 1.29853 N 0.138713 -2.560088 1.405006 H -0.504464 -1.837357 1.095595 H -0.285575 -3.272276 1.995642 C 0.572260 -3.085663 0.111122 H 1.009001 -2.343047 -0.526954 H 1.308100 -3.852395 0.228305 H -0.339152 -3.460327 -0.458449 Methylamine-30water-NPT-pos-1_02189 FINAL SINGLE POINT ENERGY -95.739093401099 Magnitude (Debye) : 1.29689 N 0.139985 -2.561262 1.408140 H -0.491721 -1.828958 1.100344 H -0.274175 -3.270102 2.009627 C 0.571449 -3.088179 0.106634 H 1.019856 -2.349581 -0.530862 H 1.308938 -3.878162 0.232285 H -0.329840 -3.466775 -0.448454 Methylamine-30water-NPT-pos-1_02190 FINAL SINGLE POINT ENERGY -95.739730543453 Magnitude (Debye) : 1.31069 N 0.141881 -2.561997 1.410864 H -0.483351 -1.822629 1.112867 H -0.264022 -3.265732 2.018706 C 0.569879 -3.091626 0.102192 H 1.031628 -2.350923 -0.533373 H 1.308186 -3.906636 0.236841 H -0.313851 -3.474128 -0.435389 Methylamine-30water-NPT-pos-1_02191 FINAL SINGLE POINT ENERGY -95.740078918176 Magnitude (Debye) : 1.32982 N 0.144519 -2.562288 1.413045 H -0.479700 -1.818169 1.132715 H -0.255615 -3.259955 2.023412 C 0.568188 -3.096097 0.098144 H 1.043315 -2.348931 -0.533383 H 1.302712 -3.932935 0.241280 H -0.295738 -3.483323 -0.422321 Methylamine-30water-NPT-pos-1_02192 FINAL SINGLE POINT ENERGY -95.740437785315 Magnitude (Debye) : 1.34514 N 0.148005 -2.562127 1.414567 H -0.480858 -1.815125 1.158902 H -0.249530 -3.254293 2.024976 C 0.566998 -3.101494 0.094826 H 1.053673 -2.345987 -0.529698 H 1.290940 -3.953455 0.245176 H -0.281044 -3.495612 -0.412801 Methylamine-30water-NPT-pos-1_02193 FINAL SINGLE POINT ENERGY -95.741453668256 Magnitude (Debye) : 1.35114 N 0.152403 -2.561509 1.415357 H -0.486486 -1.813100 1.190075 H -0.246155 -3.250439 2.024800 C 0.566710 -3.107595 0.092503 H 1.061596 -2.344254 -0.521608 H 1.273063 -3.966436 0.248463 H -0.274415 -3.511810 -0.409715 Methylamine-30water-NPT-pos-1_02194 FINAL SINGLE POINT ENERGY -95.743046082361 Magnitude (Debye) : 1.34649 N 0.157691 -2.560466 1.415413 H -0.495688 -1.812052 1.224682 H -0.245381 -3.249586 2.023845 C 0.567312 -3.114182 0.091297 H 1.066431 -2.345156 -0.509252 H 1.250913 -3.972156 0.251458 H -0.277405 -3.531319 -0.413988 Methylamine-30water-NPT-pos-1_02195 FINAL SINGLE POINT ENERGY -95.744108343024 Magnitude (Debye) : 1.33378 N 0.163745 -2.559079 1.414829 H -0.507007 -1.812400 1.261059 H -0.246407 -3.251953 2.022220 C 0.568332 -3.121099 0.091157 H 1.068174 -2.349090 -0.493721 H 1.227668 -3.972903 0.254827 H -0.287790 -3.551812 -0.424191 Methylamine-30water-NPT-pos-1_02196 FINAL SINGLE POINT ENERGY -95.743789171682 Magnitude (Debye) : 1.31921 N 0.170353 -2.557477 1.413781 H -0.518637 -1.814844 1.297455 H -0.247813 -3.256815 2.019270 C 0.569002 -3.128212 0.091931 H 1.067505 -2.355417 -0.476926 H 1.207302 -3.972543 0.259477 H -0.301076 -3.570006 -0.437428 Methylamine-30water-NPT-pos-1_02197 FINAL SINGLE POINT ENERGY -95.742573870746 Magnitude (Debye) : 1.31088 N 0.177257 -2.555816 1.412483 H -0.528775 -1.819983 1.332047 H -0.247907 -3.262967 2.014078 C 0.568536 -3.135386 0.093460 H 1.065640 -2.362747 -0.461229 H 1.193585 -3.975344 0.266325 H -0.312670 -3.582852 -0.450612 Methylamine-30water-NPT-pos-1_02198 FINAL SINGLE POINT ENERGY -95.741699327380 Magnitude (Debye) : 1.31556 N 0.184221 -2.554252 1.411136 H -0.536003 -1.827938 1.363014 H -0.245146 -3.269330 2.006062 C 0.566385 -3.142520 0.095634 H 1.063974 -2.369562 -0.448897 H 1.188686 -3.984059 0.275896 H -0.319264 -3.588330 -0.461298 Methylamine-30water-NPT-pos-1_02199 FINAL SINGLE POINT ENERGY -95.741750372975 Magnitude (Debye) : 1.33557 N 0.191076 -2.552927 1.409899 H -0.539594 -1.838141 1.388682 H -0.238469 -3.275396 1.995388 C 0.562406 -3.149619 0.098396 H 1.063599 -2.375002 -0.441479 H 1.192158 -3.998359 0.287970 H -0.319326 -3.585728 -0.467996 Methylamine-30water-NPT-pos-1_02200 FINAL SINGLE POINT ENERGY -95.742241627545 Magnitude (Debye) : 1.36759 N 0.197749 -2.551970 1.408873 H -0.539655 -1.849344 1.407686 H -0.227468 -3.281397 1.983075 C 0.556882 -3.156750 0.101722 H 1.064921 -2.379418 -0.439386 H 1.201172 -4.015025 0.301573 H -0.313202 -3.575654 -0.470280 Methylamine-30water-NPT-pos-1_02201 FINAL SINGLE POINT ENERGY -95.742395576895 Magnitude (Debye) : 1.40381 N 0.204262 -2.551479 1.408105 H -0.537036 -1.859865 1.419113 H -0.212394 -3.288153 1.970828 C 0.550424 -3.163926 0.105601 H 1.067593 -2.384307 -0.441893 H 1.211809 -4.029687 0.315322 H -0.303110 -3.559912 -0.468850 Methylamine-30water-NPT-pos-1_02202 FINAL SINGLE POINT ENERGY -95.741972468768 Magnitude (Debye) : 1.43468 N 0.210698 -2.551517 1.407601 H -0.533004 -1.868040 1.422594 H -0.193966 -3.296648 1.960637 C 0.543813 -3.171022 0.110034 H 1.070797 -2.391671 -0.447547 H 1.220397 -4.038640 0.327859 H -0.292965 -3.541254 -0.465507 Methylamine-30water-NPT-pos-1_02203 FINAL SINGLE POINT ENERGY -95.741481896878 Magnitude (Debye) : 1.45205 N 0.217146 -2.552116 1.407366 H -0.528731 -1.872791 1.418310 H -0.173067 -3.307427 1.954266 C 0.537835 -3.177807 0.115038 H 1.073671 -2.403211 -0.454724 H 1.224321 -4.039891 0.338136 H -0.287626 -3.522858 -0.462762 Methylamine-30water-NPT-pos-1_02204 FINAL SINGLE POINT ENERGY -95.741638958182 Magnitude (Debye) : 1.45149 N 0.223639 -2.553288 1.407423 H -0.524796 -1.874073 1.406954 H -0.150461 -3.320066 1.952782 C 0.533080 -3.184040 0.120586 H 1.075642 -2.419746 -0.462104 H 1.222393 -4.033533 0.345563 H -0.291223 -3.507460 -0.462755 Methylamine-30water-NPT-pos-1_02205 FINAL SINGLE POINT ENERGY -95.742336645180 Magnitude (Debye) : 1.43290 N 0.230134 -2.555022 1.407819 H -0.520974 -1.872952 1.389668 H -0.126688 -3.333000 1.956349 C 0.529740 -3.189539 0.126518 H 1.076562 -2.440973 -0.468945 H 1.214980 -4.021778 0.350091 H -0.305094 -3.496485 -0.465837 Methylamine-30water-NPT-pos-1_02206 FINAL SINGLE POINT ENERGY -95.742595050353 Magnitude (Debye) : 1.40027 N 0.236530 -2.557269 1.408596 H -0.516423 -1.871230 1.367971 H -0.102167 -3.343921 1.964405 C 0.527539 -3.194180 0.132502 H 1.076701 -2.465511 -0.475179 H 1.203960 -4.008745 0.352220 H -0.326999 -3.489852 -0.470015 Methylamine-30water-NPT-pos-1_02207 FINAL SINGLE POINT ENERGY -95.741872475114 Magnitude (Debye) : 1.36103 N 0.242723 -2.559937 1.409765 H -0.510180 -1.870811 1.343674 H -0.077379 -3.350497 1.976056 C 0.525874 -3.197875 0.138131 H 1.076639 -2.491205 -0.481315 H 1.192298 -3.999789 0.352893 H -0.352376 -3.486588 -0.471901 Methylamine-30water-NPT-pos-1_02208 FINAL SINGLE POINT ENERGY -95.740857225196 Magnitude (Debye) : 1.32439 N 0.248660 -2.562903 1.411293 H -0.501668 -1.873082 1.318729 H -0.052987 -3.351096 1.990494 C 0.524093 -3.200598 0.143049 H 1.077066 -2.515625 -0.488171 H 1.182936 -3.999992 0.353129 H -0.376396 -3.485581 -0.468228 Methylamine-30water-NPT-pos-1_02209 FINAL SINGLE POINT ENERGY -95.740572273525 Magnitude (Debye) : 1.29879 N 0.254371 -2.566023 1.413109 H -0.491050 -1.878517 1.295039 H -0.029838 -3.345230 2.007271 C 0.521771 -3.202498 0.147049 H 1.078507 -2.536704 -0.496430 H 1.177181 -4.012041 0.353483 H -0.395377 -3.485994 -0.456854 Methylamine-30water-NPT-pos-1_02210 FINAL SINGLE POINT ENERGY -95.741058297466 Magnitude (Debye) : 1.28924 N 0.259975 -2.569149 1.415121 H -0.479302 -1.886566 1.274255 H -0.008870 -3.333612 2.026374 C 0.518863 -3.203947 0.150088 H 1.081036 -2.553286 -0.506194 H 1.173760 -4.034848 0.353701 H -0.407375 -3.487373 -0.437101 Methylamine-30water-NPT-pos-1_02211 FINAL SINGLE POINT ENERGY -95.741610935441 Magnitude (Debye) : 1.29566 N 0.265655 -2.572134 1.417235 H -0.468010 -1.895843 1.257650 H 0.009037 -3.317851 2.048072 C 0.515660 -3.205460 0.152240 H 1.084131 -2.565324 -0.516752 H 1.169545 -4.064176 0.352931 H -0.412341 -3.489621 -0.409752 Methylamine-30water-NPT-pos-1_02212 FINAL SINGLE POINT ENERGY -95.741720146359 Magnitude (Debye) : 1.31299 N 0.271609 -2.574846 1.419385 H -0.458914 -1.904603 1.246083 H 0.023263 -3.299849 2.072571 C 0.512652 -3.207541 0.153659 H 1.086788 -2.573680 -0.526740 H 1.161231 -4.094644 0.350252 H -0.412137 -3.493002 -0.376934 Methylamine-30water-NPT-pos-1_02213 FINAL SINGLE POINT ENERGY -95.741466701569 Magnitude (Debye) : 1.33347 N 0.277986 -2.577187 1.421559 H -0.453283 -1.911393 1.240085 H 0.033619 -3.281114 2.099534 C 0.510369 -3.210572 0.154555 H 1.087836 -2.579652 -0.534604 H 1.146661 -4.121557 0.345082 H -0.410340 -3.498104 -0.341839 Methylamine-30water-NPT-pos-1_02214 FINAL SINGLE POINT ENERGY -95.741285225725 Magnitude (Debye) : 1.34989 N 0.284839 -2.579086 1.423804 H -0.451380 -1.915597 1.239975 H 0.040423 -3.262342 2.127742 C 0.509252 -3.214765 0.155175 H 1.086281 -2.584492 -0.539109 H 1.125341 -4.141902 0.337348 H -0.411476 -3.505635 -0.308113 Methylamine-30water-NPT-pos-1_02215 FINAL SINGLE POINT ENERGY -95.741525785186 Magnitude (Debye) : 1.35809 N 0.292107 -2.580467 1.426207 H -0.452304 -1.917575 1.245886 H 0.044419 -3.243520 2.155175 C 0.509490 -3.220163 0.155753 H 1.081562 -2.589052 -0.539711 H 1.098468 -4.154745 0.327499 H -0.419389 -3.515935 -0.278853 Methylamine-30water-NPT-pos-1_02216 FINAL SINGLE POINT ENERGY -95.741943193402 Magnitude (Debye) : 1.35758 N 0.299657 -2.581243 1.428861 H -0.454322 -1.918338 1.257680 H 0.046594 -3.224413 2.179531 C 0.510873 -3.226679 0.156450 H 1.073670 -2.593612 -0.536730 H 1.068711 -4.161370 0.316443 H -0.435324 -3.528420 -0.255671 Methylamine-30water-NPT-pos-1_02217 FINAL SINGLE POINT ENERGY -95.741852149253 Magnitude (Debye) : 1.35100 N 0.307336 -2.581333 1.431835 H -0.455494 -1.918977 1.274783 H 0.047990 -3.205124 2.198939 C 0.512771 -3.234127 0.157348 H 1.063141 -2.597886 -0.531301 H 1.039809 -4.165142 0.305427 H -0.457194 -3.541443 -0.238509 Methylamine-30water-NPT-pos-1_02218 FINAL SINGLE POINT ENERGY -95.741035669771 Magnitude (Debye) : 1.34345 N 0.315034 -2.580686 1.435155 H -0.454276 -1.920136 1.296105 H 0.049529 -3.186415 2.212516 C 0.514311 -3.242259 0.158495 H 1.050924 -2.601209 -0.525112 H 1.015847 -4.170730 0.295809 H -0.480700 -3.552813 -0.226275 Methylamine-30water-NPT-pos-1_02219 FINAL SINGLE POINT ENERGY -95.740188572914 Magnitude (Debye) : 1.34123 N 0.322716 -2.579302 1.438801 H -0.449918 -1.921718 1.320081 H 0.051906 -3.169758 2.220563 C 0.514658 -3.250827 0.159953 H 1.038109 -2.602897 -0.519935 H 1.000110 -4.182306 0.288706 H -0.501214 -3.560543 -0.217616 Methylamine-30water-NPT-pos-1_02220 FINAL SINGLE POINT ENERGY -95.740047362813 Magnitude (Debye) : 1.34953 N 0.330430 -2.577223 1.442700 H -0.442586 -1.922865 1.344867 H 0.055532 -3.157079 2.224393 C 0.513257 -3.259687 0.161805 H 1.025601 -2.602716 -0.517060 H 0.993922 -4.201235 0.284661 H -0.515168 -3.563362 -0.211366 Methylamine-30water-NPT-pos-1_02221 FINAL SINGLE POINT ENERGY -95.740586602214 Magnitude (Debye) : 1.37005 N 0.338278 -2.574544 1.446762 H -0.433174 -1.922256 1.368613 H 0.060593 -3.150286 2.225812 C 0.509945 -3.268853 0.164129 H 1.013872 -2.601235 -0.516873 H 0.996274 -4.225039 0.283569 H -0.520707 -3.560927 -0.206708 Methylamine-30water-NPT-pos-1_02222 FINAL SINGLE POINT ENERGY -95.741334975892 Magnitude (Debye) : 1.39988 N 0.346371 -2.571421 1.450911 H -0.422833 -1.918618 1.389755 H 0.067198 -3.150657 2.226351 C 0.504920 -3.278415 0.166976 H 1.002939 -2.599852 -0.518796 H 1.004533 -4.248648 0.284915 H -0.517972 -3.553836 -0.203254 Methylamine-30water-NPT-pos-1_02223 FINAL SINGLE POINT ENERGY -95.741913534303 Magnitude (Debye) : 1.43242 N 0.354769 -2.568061 1.455124 H -0.412376 -1.911299 1.407224 H 0.075507 -3.158286 2.226594 C 0.498638 -3.288393 0.170376 H 0.992561 -2.600408 -0.521616 H 1.015589 -4.266714 0.288091 H -0.509193 -3.543526 -0.201100 Methylamine-30water-NPT-pos-1_02224 FINAL SINGLE POINT ENERGY -95.742193756161 Magnitude (Debye) : 1.45965 N 0.363442 -2.564685 1.459421 H -0.401852 -1.900634 1.420514 H 0.085758 -3.171902 2.226004 C 0.491700 -3.298634 0.174362 H 0.982519 -2.604619 -0.523994 H 1.026713 -4.275364 0.292611 H -0.498506 -3.532041 -0.200824 Methylamine-30water-NPT-pos-1_02225 FINAL SINGLE POINT ENERGY -95.742322207716 Magnitude (Debye) : 1.47497 N 0.372289 -2.561500 1.463831 H -0.390573 -1.887897 1.429631 H 0.098136 -3.189182 2.223389 C 0.484719 -3.308820 0.178982 H 0.972834 -2.613580 -0.524923 H 1.036013 -4.273000 0.298203 H -0.491103 -3.521649 -0.203283 Methylamine-30water-NPT-pos-1_02226 FINAL SINGLE POINT ENERGY -95.742581014324 Magnitude (Debye) : 1.47510 N 0.381175 -2.558692 1.468348 H -0.377542 -1.874849 1.434973 H 0.112606 -3.207414 2.217684 C 0.478155 -3.318527 0.184279 H 0.963837 -2.627505 -0.524017 H 1.042665 -4.260540 0.304849 H -0.491434 -3.514308 -0.209042 Methylamine-30water-NPT-pos-1_02227 FINAL SINGLE POINT ENERGY -95.742847401440 Magnitude (Debye) : 1.46053 N 0.389994 -2.556423 1.472909 H -0.361996 -1.863153 1.437199 H 0.128798 -3.224180 2.208611 C 0.472128 -3.327308 0.190233 H 0.956114 -2.645684 -0.521602 H 1.047023 -4.241332 0.312788 H -0.501100 -3.511211 -0.217612 Methylamine-30water-NPT-pos-1_02228 FINAL SINGLE POINT ENERGY -95.742565283310 Magnitude (Debye) : 1.43522 N 0.398699 -2.554823 1.477382 H -0.343813 -1.853881 1.437111 H 0.145978 -3.237860 2.196995 C 0.466370 -3.334734 0.196725 H 0.950351 -2.666645 -0.518633 H 1.050531 -4.220637 0.322491 H -0.518025 -3.512663 -0.227101 Methylamine-30water-NPT-pos-1_02229 FINAL SINGLE POINT ENERGY -95.741615160173 Magnitude (Debye) : 1.40570 N 0.407316 -2.553979 1.481574 H -0.323652 -1.847261 1.435559 H 0.163104 -3.247857 2.184704 C 0.460383 -3.340445 0.203564 H 0.947144 -2.688486 -0.516414 H 1.055150 -4.204330 0.334518 H -0.537688 -3.518339 -0.234692 Methylamine-30water-NPT-pos-1_02230 FINAL SINGLE POINT ENERGY -95.740666494444 Magnitude (Debye) : 1.37947 N 0.415933 -2.553934 1.485263 H -0.302837 -1.842700 1.433365 H 0.178966 -3.254506 2.174288 C 0.453729 -3.344258 0.210555 H 0.946786 -2.709373 -0.516168 H 1.062151 -4.196787 0.349236 H -0.555239 -3.527624 -0.237564 Methylamine-30water-NPT-pos-1_02231 FINAL SINGLE POINT ENERGY -95.740325223633 Magnitude (Debye) : 1.36279 N 0.424664 -2.554706 1.488252 H -0.283006 -1.839095 1.431281 H 0.192418 -3.258644 2.168342 C 0.446275 -3.346279 0.217544 H 0.949069 -2.728064 -0.518536 H 1.070855 -4.199012 0.366482 H -0.567059 -3.539846 -0.233610 Methylamine-30water-NPT-pos-1_02232 FINAL SINGLE POINT ENERGY -95.740562640766 Magnitude (Debye) : 1.35894 N 0.433594 -2.556296 1.490409 H -0.265571 -1.835368 1.429974 H 0.202618 -3.260908 2.168724 C 0.438267 -3.346870 0.224438 H 0.953170 -2.744191 -0.523249 H 1.078509 -4.208529 0.385448 H -0.571465 -3.554369 -0.221794 Methylamine-30water-NPT-pos-1_02233 FINAL SINGLE POINT ENERGY -95.741055151635 Magnitude (Debye) : 1.36718 N 0.442729 -2.558680 1.491707 H -0.251215 -1.831005 1.430026 H 0.209207 -3.261125 2.175926 C 0.430227 -3.346491 0.231197 H 0.957730 -2.758162 -0.529160 H 1.081502 -4.221068 0.404904 H -0.568902 -3.570649 -0.202238 Methylamine-30water-NPT-pos-1_02234 FINAL SINGLE POINT ENERGY -95.741565331771 Magnitude (Debye) : 1.38300 N 0.451978 -2.561791 1.492226 H -0.239651 -1.826321 1.431907 H 0.212354 -3.258218 2.188967 C 0.422797 -3.345547 0.237830 H 0.961125 -2.770772 -0.534646 H 1.076850 -4.232520 0.423554 H -0.561860 -3.588307 -0.176175 Methylamine-30water-NPT-pos-1_02235 FINAL SINGLE POINT ENERGY -95.742068965173 Magnitude (Debye) : 1.39985 N 0.461176 -2.565511 1.492139 H -0.229817 -1.822273 1.435906 H 0.212657 -3.250726 2.205832 C 0.416599 -3.344331 0.244395 H 0.961825 -2.782777 -0.538162 H 1.063107 -4.240153 0.440337 H -0.554455 -3.607177 -0.145692 Methylamine-30water-NPT-pos-1_02236 FINAL SINGLE POINT ENERGY -95.742733582604 Magnitude (Debye) : 1.41155 N 0.470138 -2.569677 1.491674 H -0.220340 -1.819937 1.442045 H 0.210959 -3.237563 2.224202 C 0.412096 -3.343040 0.250980 H 0.958716 -2.794592 -0.538723 H 1.040654 -4.243100 0.454591 H -0.551377 -3.627187 -0.113201 Methylamine-30water-NPT-pos-1_02237 FINAL SINGLE POINT ENERGY -95.743563650519 Magnitude (Debye) : 1.41414 N 0.478713 -2.574088 1.491082 H -0.210033 -1.819945 1.450014 H 0.208156 -3.218590 2.242101 C 0.409439 -3.341813 0.257652 H 0.951306 -2.806133 -0.536217 H 1.011627 -4.242443 0.466128 H -0.556128 -3.647948 -0.080665 Methylamine-30water-NPT-pos-1_02238 FINAL SINGLE POINT ENERGY -95.744053901912 Magnitude (Debye) : 1.40671 N 0.486818 -2.578510 1.490599 H -0.198236 -1.822116 1.459172 H 0.205020 -3.194816 2.258305 C 0.408352 -3.340771 0.264422 H 0.939799 -2.816794 -0.531512 H 0.979548 -4.240994 0.475213 H -0.569389 -3.668231 -0.049031 Methylamine-30water-NPT-pos-1_02239 FINAL SINGLE POINT ENERGY -95.743600122836 Magnitude (Debye) : 1.39175 N 0.494455 -2.582699 1.490421 H -0.184933 -1.825370 1.468613 H 0.202109 -3.168267 2.272488 C 0.408184 -3.340056 0.271264 H 0.925020 -2.825564 -0.526322 H 0.948610 -4.242617 0.482419 H -0.588810 -3.685867 -0.018314 Methylamine-30water-NPT-pos-1_02240 FINAL SINGLE POINT ENERGY -95.742356722857 Magnitude (Debye) : 1.37492 N 0.501697 -2.586439 1.490709 H -0.170646 -1.827963 1.477282 H 0.199760 -3.141607 2.285098 C 0.408131 -3.339874 0.278157 H 0.908154 -2.831326 -0.522759 H 0.922577 -4.250829 0.488297 H -0.610358 -3.698291 0.011816 Methylamine-30water-NPT-pos-1_02241 FINAL SINGLE POINT ENERGY -95.741105805220 Magnitude (Debye) : 1.36331 N 0.508662 -2.589552 1.491585 H -0.156108 -1.827994 1.484114 H 0.198148 -3.117550 2.296937 C 0.407515 -3.340531 0.285123 H 0.890309 -2.833313 -0.522573 H 0.903652 -4.266996 0.492958 H -0.630026 -3.703303 0.041513 Methylamine-30water-NPT-pos-1_02242 FINAL SINGLE POINT ENERGY -95.740424689793 Magnitude (Debye) : 1.36245 N 0.515462 -2.591901 1.493157 H -0.141811 -1.824059 1.488170 H 0.197376 -3.098231 2.308579 C 0.405947 -3.342395 0.292187 H 0.872068 -2.831553 -0.526331 H 0.892021 -4.289329 0.495889 H -0.644933 -3.699610 0.070571 Methylamine-30water-NPT-pos-1_02243 FINAL SINGLE POINT ENERGY -95.740360992537 Magnitude (Debye) : 1.37366 N 0.522165 -2.593372 1.495528 H -0.127654 -1.815800 1.488761 H 0.197567 -3.084780 2.319913 C 0.403344 -3.345792 0.299332 H 0.853317 -2.827030 -0.533025 H 0.886336 -4.313584 0.496190 H -0.653807 -3.687035 0.098452 Methylamine-30water-NPT-pos-1_02244 FINAL SINGLE POINT ENERGY -95.740713197210 Magnitude (Debye) : 1.39347 N 0.528785 -2.593877 1.498796 H -0.112903 -1.804030 1.485547 H 0.198876 -3.077252 2.330078 C 0.399850 -3.350884 0.306477 H 0.833486 -2.821421 -0.540400 H 0.884629 -4.334865 0.493033 H -0.657126 -3.666519 0.124407 Methylamine-30water-NPT-pos-1_02245 FINAL SINGLE POINT ENERGY -95.741327873903 Magnitude (Debye) : 1.41514 N 0.535313 -2.593370 1.503033 H -0.096519 -1.790396 1.478599 H 0.201426 -3.074877 2.337845 C 0.395749 -3.357611 0.313506 H 0.812011 -2.816574 -0.545808 H 0.885028 -4.349248 0.486007 H -0.657072 -3.639985 0.147606 Methylamine-30water-NPT-pos-1_02246 FINAL SINGLE POINT ENERGY -95.742114778970 Magnitude (Debye) : 1.43158 N 0.541751 -2.591867 1.508249 H -0.077622 -1.776762 1.468391 H 0.205164 -3.076437 2.342182 C 0.391375 -3.365712 0.320318 H 0.788737 -2.813986 -0.547102 H 0.886140 -4.354696 0.475235 H -0.657152 -3.610021 0.167302 Methylamine-30water-NPT-pos-1_02247 FINAL SINGLE POINT ENERGY -95.742940682551 Magnitude (Debye) : 1.43807 N 0.548146 -2.589461 1.514371 H -0.055886 -1.764602 1.455731 H 0.209754 -3.080622 2.342718 C 0.387011 -3.374763 0.326858 H 0.764100 -2.814441 -0.543233 H 0.887242 -4.351393 0.461345 H -0.661225 -3.579387 0.183033 Methylamine-30water-NPT-pos-1_02248 FINAL SINGLE POINT ENERGY -95.743437822524 Magnitude (Debye) : 1.43369 N 0.554597 -2.586318 1.521236 H -0.031719 -1.754597 1.441638 H 0.214542 -3.086256 2.339962 C 0.382757 -3.384238 0.333128 H 0.739094 -2.817841 -0.534514 H 0.888378 -4.341758 0.445365 H -0.671922 -3.550502 0.194826 Methylamine-30water-NPT-pos-1_02249 FINAL SINGLE POINT ENERGY -95.743072163130 Magnitude (Debye) : 1.42131 N 0.561241 -2.582676 1.528612 H -0.006206 -1.746523 1.427195 H 0.218626 -3.092393 2.335215 C 0.378432 -3.393564 0.339186 H 0.715116 -2.823226 -0.522558 H 0.890347 -4.330081 0.428566 H -0.689263 -3.525191 0.203293 Methylamine-30water-NPT-pos-1_02250 FINAL SINGLE POINT ENERGY -95.741731319175 Magnitude (Debye) : 1.40673 N 0.568230 -2.578829 1.536237 H 0.019158 -1.739464 1.413417 H 0.221024 -3.098263 2.330216 C 0.373614 -3.402199 0.345139 H 0.693689 -2.829005 -0.509896 H 0.894359 -4.321466 0.412238 H -0.710546 -3.504788 0.209521 Methylamine-30water-NPT-pos-1_02251 FINAL SINGLE POINT ENERGY -95.740087437019 Magnitude (Debye) : 1.39704 N 0.575687 -2.575087 1.543851 H 0.042882 -1.732296 1.401184 H 0.220868 -3.103084 2.326620 C 0.367840 -3.409715 0.351120 H 0.676131 -2.833443 -0.499225 H 0.901201 -4.319914 0.397458 H -0.731630 -3.490329 0.214804 Methylamine-30water-NPT-pos-1_02252 FINAL SINGLE POINT ENERGY -95.738939445408 Magnitude (Debye) : 1.39848 N 0.583664 -2.571720 1.551226 H 0.063894 -1.724298 1.391249 H 0.217603 -3.105877 2.325503 C 0.360838 -3.415888 0.357231 H 0.663208 -2.835322 -0.492432 H 0.910258 -4.326400 0.384974 H -0.748583 -3.482609 0.220345 Methylamine-30water-NPT-pos-1_02253 FINAL SINGLE POINT ENERGY -95.738498922660 Magnitude (Debye) : 1.41436 N 0.592117 -2.568932 1.558186 H 0.081793 -1.715585 1.384282 H 0.211111 -3.105419 2.327141 C 0.352659 -3.420701 0.363485 H 0.654919 -2.834504 -0.489833 H 0.919253 -4.338486 0.375296 H -0.758809 -3.482111 0.227068 Methylamine-30water-NPT-pos-1_02254 FINAL SINGLE POINT ENERGY -95.738572275292 Magnitude (Debye) : 1.44395 N 0.600916 -2.566850 1.564608 H 0.096825 -1.707093 1.380866 H 0.201728 -3.100421 2.331133 C 0.343645 -3.424253 0.369790 H 0.650516 -2.831996 -0.490101 H 0.925060 -4.351788 0.368844 H -0.761558 -3.488934 0.235529 Methylamine-30water-NPT-pos-1_02255 FINAL SINGLE POINT ENERGY -95.739046802272 Magnitude (Debye) : 1.48285 N 0.609877 -2.565541 1.570420 H 0.109635 -1.700121 1.381391 H 0.190133 -3.089854 2.336742 C 0.334318 -3.426651 0.375996 H 0.648741 -2.829501 -0.490934 H 0.924915 -4.361998 0.366001 H -0.758036 -3.502782 0.245909 Methylamine-30water-NPT-pos-1_02256 FINAL SINGLE POINT ENERGY -95.739950137756 Magnitude (Debye) : 1.52455 N 0.618803 -2.565028 1.575592 H 0.120969 -1.695742 1.385918 H 0.177191 -3.073253 2.343248 C 0.325262 -3.427958 0.381971 H 0.648156 -2.828734 -0.489995 H 0.917283 -4.366255 0.367073 H -0.751202 -3.523001 0.258071 Methylamine-30water-NPT-pos-1_02257 FINAL SINGLE POINT ENERGY -95.741209348879 Magnitude (Debye) : 1.56247 N 0.627519 -2.565307 1.580125 H 0.131446 -1.694330 1.394078 H 0.163764 -3.050906 2.350186 C 0.317012 -3.428184 0.387653 H 0.647426 -2.830874 -0.485680 H 0.902230 -4.363753 0.372237 H -0.745087 -3.548642 0.271676 Methylamine-30water-NPT-pos-1_02258 FINAL SINGLE POINT ENERGY -95.742543370612 Magnitude (Debye) : 1.59137 N 0.635886 -2.566362 1.584053 H 0.141465 -1.695362 1.405055 H 0.150608 -3.023857 2.357424 C 0.309919 -3.427292 0.393077 H 0.645527 -2.836266 -0.477567 H 0.881466 -4.355886 0.381499 H -0.743485 -3.578479 0.286357 Methylamine-30water-NPT-pos-1_02259 FINAL SINGLE POINT ENERGY -95.743436075838 Magnitude (Debye) : 1.60832 N 0.643802 -2.568176 1.587434 H 0.151244 -1.697529 1.417677 H 0.138357 -2.993751 2.365089 C 0.304019 -3.425239 0.398373 H 0.641869 -2.844338 -0.466558 H 0.858083 -4.346018 0.394705 H -0.748299 -3.610908 0.301898 Methylamine-30water-NPT-pos-1_02260 FINAL SINGLE POINT ENERGY -95.743471662965 Magnitude (Debye) : 1.61339 N 0.651183 -2.570705 1.590347 H 0.160975 -1.699140 1.430571 H 0.127552 -2.962558 2.373369 C 0.299005 -3.422025 0.403754 H 0.636346 -2.853720 -0.454764 H 0.835890 -4.338624 0.411573 H -0.758616 -3.643793 0.318274 Methylamine-30water-NPT-pos-1_02261 FINAL SINGLE POINT ENERGY -95.742795203851 Magnitude (Debye) : 1.60994 N 0.657936 -2.573859 1.592878 H 0.171019 -1.698698 1.442376 H 0.118702 -2.932277 2.382300 C 0.294368 -3.417781 0.409481 H 0.629260 -2.862586 -0.445031 H 0.818246 -4.337570 0.431711 H -0.771283 -3.674512 0.335520 Methylamine-30water-NPT-pos-1_02262 FINAL SINGLE POINT ENERGY -95.741940273150 Magnitude (Debye) : 1.60355 N 0.663948 -2.577473 1.595117 H 0.182064 -1.695452 1.451926 H 0.112317 -2.904701 2.391630 C 0.289650 -3.412849 0.415814 H 0.621084 -2.869283 -0.440048 H 0.806825 -4.344094 0.454562 H -0.782480 -3.700323 0.353572 Methylamine-30water-NPT-pos-1_02263 FINAL SINGLE POINT ENERGY -95.741234089937 Magnitude (Debye) : 1.59945 N 0.669091 -2.581319 1.597154 H 0.195098 -1.689626 1.458377 H 0.108872 -2.881297 2.400830 C 0.284628 -3.407763 0.422930 H 0.612095 -2.873051 -0.441225 H 0.801198 -4.355979 0.479275 H -0.789176 -3.718871 0.372209 Methylamine-30water-NPT-pos-1_02264 FINAL SINGLE POINT ENERGY -95.740719909877 Magnitude (Debye) : 1.59976 N 0.673258 -2.585137 1.599074 H 0.211196 -1.682232 1.461254 H 0.108701 -2.863154 2.409246 C 0.279349 -3.403099 0.430866 H 0.602130 -2.874425 -0.447923 H 0.799509 -4.368711 0.504658 H -0.789939 -3.728583 0.391097 Methylamine-30water-NPT-pos-1_02265 FINAL SINGLE POINT ENERGY -95.740439977326 Magnitude (Debye) : 1.60240 N 0.676397 -2.588670 1.600951 H 0.231209 -1.674597 1.460457 H 0.111853 -2.850964 2.416312 C 0.274059 -3.399313 0.439504 H 0.590646 -2.874986 -0.457613 H 0.799570 -4.377557 0.529298 H -0.785228 -3.728883 0.409885 Methylamine-30water-NPT-pos-1_02266 FINAL SINGLE POINT ENERGY -95.740511639710 Magnitude (Debye) : 1.60210 N 0.678542 -2.591703 1.602852 H 0.255502 -1.667857 1.456236 H 0.117959 -2.845001 2.421727 C 0.269111 -3.396663 0.448624 H 0.577069 -2.876653 -0.466871 H 0.799618 -4.379150 0.551786 H -0.777370 -3.720228 0.428287 Methylamine-30water-NPT-pos-1_02267 FINAL SINGLE POINT ENERGY -95.740990794136 Magnitude (Debye) : 1.59277 N 0.679818 -2.594084 1.604832 H 0.283842 -1.662582 1.449136 H 0.126185 -2.845121 2.425544 C 0.264881 -3.395211 0.457980 H 0.561153 -2.880959 -0.472569 H 0.798633 -4.372228 0.570910 H -0.770205 -3.703979 0.446145 Methylamine-30water-NPT-pos-1_02268 FINAL SINGLE POINT ENERGY -95.741783248494 Magnitude (Debye) : 1.57007 N 0.680436 -2.595744 1.606944 H 0.315430 -1.658609 1.439939 H 0.135347 -2.850767 2.428109 C 0.261674 -3.394866 0.467361 H 0.543167 -2.888614 -0.472748 H 0.796415 -4.357821 0.585817 H -0.768170 -3.682047 0.463453 Methylamine-30water-NPT-pos-1_02269 FINAL SINGLE POINT ENERGY -95.742620321470 Magnitude (Debye) : 1.53298 N 0.680655 -2.596697 1.609242 H 0.349045 -1.655134 1.429579 H 0.144150 -2.860969 2.429886 C 0.259590 -3.395432 0.476626 H 0.523902 -2.899340 -0.467063 H 0.793557 -4.339141 0.596123 H -0.774669 -3.656318 0.480339 Methylamine-30water-NPT-pos-1_02270 FINAL SINGLE POINT ENERGY -95.742987314179 Magnitude (Debye) : 1.48430 N 0.680736 -2.597007 1.611773 H 0.383264 -1.651084 1.419068 H 0.151449 -2.874353 2.431214 C 0.258409 -3.396647 0.485725 H 0.504549 -2.911914 -0.456857 H 0.791283 -4.321102 0.601961 H -0.790319 -3.628164 0.496986 Methylamine-30water-NPT-pos-1_02271 FINAL SINGLE POINT ENERGY -95.742528575934 Magnitude (Debye) : 1.43019 N 0.680899 -2.596764 1.614570 H 0.416684 -1.645664 1.409455 H 0.156471 -2.889192 2.432136 C 0.257588 -3.398240 0.494697 H 0.486496 -2.924423 -0.444847 H 0.790970 -4.309183 0.603891 H -0.812397 -3.598439 0.513508 Methylamine-30water-NPT-pos-1_02272 FINAL SINGLE POINT ENERGY -95.741481331025 Magnitude (Debye) : 1.37910 N 0.681302 -2.596058 1.617648 H 0.448103 -1.638836 1.401779 H 0.158897 -2.903549 2.432409 C 0.256469 -3.400012 0.503645 H 0.471068 -2.934767 -0.434333 H 0.793264 -4.307535 0.602659 H -0.836040 -3.567893 0.529868 Methylamine-30water-NPT-pos-1_02273 FINAL SINGLE POINT ENERGY -95.740387150045 Magnitude (Debye) : 1.33967 N 0.682051 -2.594976 1.620994 H 0.476563 -1.631421 1.396999 H 0.158809 -2.915476 2.431700 C 0.254535 -3.401922 0.512660 H 0.459256 -2.941360 -0.427953 H 0.797199 -4.317097 0.598936 H -0.856216 -3.537548 0.545877 Methylamine-30water-NPT-pos-1_02274 FINAL SINGLE POINT ENERGY -95.739489258693 Magnitude (Debye) : 1.31828 N 0.683219 -2.593609 1.624577 H 0.501320 -1.624724 1.395858 H 0.156512 -2.923252 2.429858 C 0.251570 -3.404069 0.521723 H 0.451508 -2.943746 -0.426477 H 0.800144 -4.335199 0.593257 H -0.869201 -3.508733 0.561254 Methylamine-30water-NPT-pos-1_02275 FINAL SINGLE POINT ENERGY -95.738791240808 Magnitude (Debye) : 1.31713 N 0.684868 -2.592062 1.628367 H 0.521799 -1.619919 1.398730 H 0.152281 -2.925584 2.427112 C 0.247639 -3.406596 0.530647 H 0.447722 -2.942736 -0.428425 H 0.798763 -4.356984 0.586169 H -0.873265 -3.482902 0.575708 Methylamine-30water-NPT-pos-1_02276 FINAL SINGLE POINT ENERGY -95.738365364472 Magnitude (Debye) : 1.33426 N 0.687069 -2.590476 1.632350 H 0.537595 -1.617488 1.405495 H 0.146123 -2.921733 2.424104 C 0.242997 -3.409576 0.539121 H 0.447405 -2.939978 -0.430820 H 0.790230 -4.377423 0.578363 H -0.868855 -3.461392 0.589004 Methylamine-30water-NPT-pos-1_02277 FINAL SINGLE POINT ENERGY -95.738351744315 Magnitude (Debye) : 1.36509 N 0.689886 -2.589022 1.636544 H 0.548505 -1.616987 1.415528 H 0.137708 -2.911494 2.421727 C 0.238001 -3.412978 0.546808 H 0.449896 -2.937281 -0.430473 H 0.773000 -4.392781 0.570685 H -0.858537 -3.445217 0.601008 Methylamine-30water-NPT-pos-1_02278 FINAL SINGLE POINT ENERGY -95.738776652334 Magnitude (Debye) : 1.40438 N 0.693363 -2.587903 1.641002 H 0.554578 -1.617216 1.427795 H 0.126544 -2.895081 2.420819 C 0.233050 -3.416650 0.553440 H 0.454538 -2.936061 -0.425057 H 0.747080 -4.401351 0.564055 H -0.846656 -3.434908 0.611695 Methylamine-30water-NPT-pos-1_02279 FINAL SINGLE POINT ENERGY -95.739507959263 Magnitude (Debye) : 1.44730 N 0.697486 -2.587307 1.645803 H 0.556152 -1.616780 1.441027 H 0.112340 -2.872980 2.421821 C 0.228496 -3.420319 0.558884 H 0.460780 -2.937040 -0.413702 H 0.713997 -4.403754 0.559378 H -0.838395 -3.430415 0.621118 Methylamine-30water-NPT-pos-1_02280 FINAL SINGLE POINT ENERGY -95.740265708464 Magnitude (Debye) : 1.48968 N 0.702157 -2.587362 1.651029 H 0.553866 -1.614846 1.453910 H 0.095391 -2.845871 2.424553 C 0.224521 -3.423609 0.563175 H 0.468233 -2.940144 -0.397182 H 0.676553 -4.402918 0.557469 H -0.838065 -3.431107 0.629298 Methylamine-30water-NPT-pos-1_02281 FINAL SINGLE POINT ENERGY -95.740702659845 Magnitude (Debye) : 1.52838 N 0.707189 -2.588094 1.656755 H 0.548645 -1.611686 1.465202 H 0.076771 -2.814663 2.428225 C 0.221013 -3.426096 0.566526 H 0.476712 -2.944559 -0.377802 H 0.638271 -4.403479 0.558998 H -0.847212 -3.435871 0.636082 Methylamine-30water-NPT-pos-1_02282 FINAL SINGLE POINT ENERGY -95.740649480380 Magnitude (Debye) : 1.56236 N 0.712322 -2.589418 1.663027 H 0.541667 -1.608636 1.473761 H 0.058217 -2.780613 2.431725 C 0.217588 -3.427441 0.569294 H 0.486254 -2.948977 -0.358939 H 0.602455 -4.410143 0.564456 H -0.863899 -3.443269 0.641072 Methylamine-30water-NPT-pos-1_02283 FINAL SINGLE POINT ENERGY -95.740293741468 Magnitude (Debye) : 1.59335 N 0.717262 -2.591181 1.669849 H 0.534313 -1.607483 1.478530 H 0.041707 -2.745372 2.434069 C 0.213774 -3.427555 0.571897 H 0.497022 -2.952074 -0.344126 H 0.571138 -4.425208 0.574122 H -0.883777 -3.451676 0.643707 Methylamine-30water-NPT-pos-1_02284 FINAL SINGLE POINT ENERGY -95.739804798532 Magnitude (Debye) : 1.62447 N 0.721726 -2.593212 1.677179 H 0.528071 -1.609674 1.478556 H 0.028912 -2.710906 2.434793 C 0.209223 -3.426680 0.574697 H 0.509074 -2.953164 -0.335789 H 0.544675 -4.446921 0.587994 H -0.901999 -3.459433 0.643453 Methylamine-30water-NPT-pos-1_02285 FINAL SINGLE POINT ENERGY -95.739224997401 Magnitude (Debye) : 1.65766 N 0.725483 -2.595381 1.684921 H 0.524411 -1.615724 1.473078 H 0.020723 -2.679258 2.434158 C 0.203809 -3.425278 0.577895 H 0.522063 -2.952696 -0.334207 H 0.522305 -4.470244 0.605685 H -0.914758 -3.464989 0.639989 Methylamine-30water-NPT-pos-1_02286 FINAL SINGLE POINT ENERGY -95.738706819437 Magnitude (Debye) : 1.69177 N 0.728380 -2.597620 1.692931 H 0.524628 -1.625039 1.461660 H 0.016989 -2.652211 2.433096 C 0.197627 -3.423816 0.581511 H 0.535129 -2.952200 -0.337411 H 0.503034 -4.489274 0.626413 H -0.920077 -3.467018 0.633301 Methylamine-30water-NPT-pos-1_02287 FINAL SINGLE POINT ENERGY -95.738511313956 Magnitude (Debye) : 1.72271 N 0.730348 -2.599915 1.701021 H 0.529733 -1.636165 1.444314 H 0.016572 -2.630962 2.432947 C 0.190937 -3.422611 0.585440 H 0.547106 -2.953687 -0.342110 H 0.486180 -4.499393 0.649131 H -0.918099 -3.464490 0.623699 Methylamine-30water-NPT-pos-1_02288 FINAL SINGLE POINT ENERGY -95.738825954674 Magnitude (Debye) : 1.74505 N 0.731373 -2.602272 1.708967 H 0.540416 -1.647357 1.421632 H 0.017727 -2.615934 2.435046 C 0.184116 -3.421785 0.589543 H 0.556917 -2.958912 -0.344967 H 0.471501 -4.498360 0.672736 H -0.911068 -3.456720 0.611741 Methylamine-30water-NPT-pos-1_02289 FINAL SINGLE POINT ENERGY -95.739525672827 Magnitude (Debye) : 1.75402 N 0.731471 -2.604687 1.716546 H 0.557039 -1.657298 1.394882 H 0.018726 -2.606776 2.440243 C 0.177594 -3.421283 0.593722 H 0.563929 -2.968882 -0.343613 H 0.459135 -4.486666 0.696271 H -0.902928 -3.443372 0.598116 Methylamine-30water-NPT-pos-1_02290 FINAL SINGLE POINT ENERGY -95.740248697369 Magnitude (Debye) : 1.74689 N 0.730656 -2.607114 1.723559 H 0.579632 -1.665625 1.366049 H 0.018489 -2.602547 2.448521 C 0.171755 -3.420915 0.597962 H 0.568173 -2.983655 -0.337192 H 0.449487 -4.467499 0.719113 H -0.898288 -3.424432 0.583500 Methylamine-30water-NPT-pos-1_02291 FINAL SINGLE POINT ENERGY -95.740592631004 Magnitude (Debye) : 1.72331 N 0.728939 -2.609461 1.729853 H 0.607830 -1.672950 1.337698 H 0.016919 -2.601975 2.458913 C 0.166796 -3.420406 0.602347 H 0.570433 -3.002362 -0.326531 H 0.443058 -4.446263 0.741074 H -0.900661 -3.400191 0.568474 Methylamine-30water-NPT-pos-1_02292 FINAL SINGLE POINT ENERGY -95.740409939563 Magnitude (Debye) : 1.68492 N 0.726343 -2.611621 1.735321 H 0.640840 -1.680368 1.312650 H 0.014782 -2.603687 2.469795 C 0.162615 -3.419479 0.607039 H 0.572172 -3.023403 -0.313966 H 0.440141 -4.429297 0.762362 H -0.910726 -3.371304 0.553571 Methylamine-30water-NPT-pos-1_02293 FINAL SINGLE POINT ENERGY -95.739914085489 Magnitude (Debye) : 1.63509 N 0.722924 -2.613519 1.739900 H 0.677499 -1.688772 1.293525 H 0.013207 -2.606350 2.479433 C 0.158842 -3.417976 0.612243 H 0.575260 -3.044839 -0.302712 H 0.440341 -4.421611 0.783285 H -0.925916 -3.338923 0.539386 Methylamine-30water-NPT-pos-1_02294 FINAL SINGLE POINT ENERGY -95.739420075465 Magnitude (Debye) : 1.57884 N 0.718790 -2.615144 1.743564 H 0.716450 -1.698313 1.282293 H 0.013082 -2.608725 2.486520 C 0.155032 -3.415971 0.618141 H 0.581443 -3.064987 -0.295700 H 0.442160 -4.424622 0.803795 H -0.941700 -3.304705 0.526615 Methylamine-30water-NPT-pos-1_02295 FINAL SINGLE POINT ENERGY -95.739026259285 Magnitude (Debye) : 1.52221 N 0.714097 -2.616562 1.746323 H 0.756356 -1.708225 1.279976 H 0.014581 -2.609670 2.490531 C 0.150877 -3.413748 0.624809 H 0.591664 -3.082982 -0.294170 H 0.443090 -4.435671 0.823233 H -0.953485 -3.270582 0.515963 Methylamine-30water-NPT-pos-1_02296 FINAL SINGLE POINT ENERGY -95.738731120088 Magnitude (Debye) : 1.47052 N 0.709042 -2.617895 1.748214 H 0.796096 -1.716985 1.286556 H 0.016982 -2.608159 2.491806 C 0.146302 -3.411643 0.632131 H 0.605611 -3.098953 -0.296903 H 0.440288 -4.449725 0.840544 H -0.957992 -3.238400 0.507989 Methylamine-30water-NPT-pos-1_02297 FINAL SINGLE POINT ENERGY -95.738672658185 Magnitude (Debye) : 1.42686 N 0.703834 -2.619274 1.749299 H 0.834878 -1.722783 1.301148 H 0.018833 -2.603317 2.491379 C 0.141444 -3.409892 0.639820 H 0.621860 -3.113661 -0.300722 H 0.431355 -4.461690 0.854740 H -0.953898 -3.209599 0.502973 Methylamine-30water-NPT-pos-1_02298 FINAL SINGLE POINT ENERGY -95.739119765716 Magnitude (Debye) : 1.39163 N 0.698673 -2.620797 1.749673 H 0.872200 -1.724262 1.322387 H 0.018458 -2.594504 2.490544 C 0.136578 -3.408582 0.647502 H 0.638480 -3.127964 -0.301883 H 0.414801 -4.467974 0.865272 H -0.942016 -3.185027 0.500824 Methylamine-30water-NPT-pos-1_02299 FINAL SINGLE POINT ENERGY -95.740095099939 Magnitude (Debye) : 1.36330 N 0.693729 -2.622489 1.749490 H 0.907648 -1.721249 1.348851 H 0.014662 -2.581430 2.490243 C 0.132044 -3.407682 0.654829 H 0.653715 -3.142445 -0.297412 H 0.390191 -4.467187 0.872209 H -0.925210 -3.164843 0.501029 Methylamine-30water-NPT-pos-1_02300 FINAL SINGLE POINT ENERGY -95.741176206496 Magnitude (Debye) : 1.33967 N 0.689129 -2.624280 1.748983 H 0.940636 -1.715059 1.379256 H 0.007293 -2.564248 2.490536 C 0.128178 -3.407072 0.661548 H 0.666445 -3.157300 -0.285894 H 0.358080 -4.460307 0.876266 H -0.907954 -3.148512 0.502666 Methylamine-30water-NPT-pos-1_02301 FINAL SINGLE POINT ENERGY -95.741868082214 Magnitude (Debye) : 1.31868 N 0.684954 -2.626020 1.748467 H 0.970340 -1.708120 1.412336 H -0.002659 -2.543627 2.490522 C 0.125231 -3.406548 0.667519 H 0.676426 -3.172366 -0.267737 H 0.319824 -4.450507 0.878740 H -0.895285 -3.134966 0.504541 Methylamine-30water-NPT-pos-1_02302 FINAL SINGLE POINT ENERGY -95.742085210307 Magnitude (Debye) : 1.29890 N 0.681242 -2.627526 1.748314 H 0.995893 -1.703131 1.446589 H -0.013512 -2.520713 2.488800 C 0.123259 -3.405843 0.672710 H 0.684336 -3.187218 -0.245103 H 0.277222 -4.442416 0.881315 H -0.891080 -3.123023 0.505479 Methylamine-30water-NPT-pos-1_02303 FINAL SINGLE POINT ENERGY -95.742104419960 Magnitude (Debye) : 1.28014 N 0.677992 -2.628654 1.748901 H 1.016755 -1.702146 1.480113 H -0.023612 -2.496957 2.484156 C 0.122041 -3.404694 0.677184 H 0.691648 -3.201308 -0.221513 H 0.232032 -4.440475 0.885659 H -0.896354 -3.111914 0.504660 Methylamine-30water-NPT-pos-1_02304 FINAL SINGLE POINT ENERGY -95.742086083008 Magnitude (Debye) : 1.26424 N 0.675173 -2.629348 1.750553 H 1.033044 -1.705943 1.510670 H -0.031970 -2.473837 2.476113 C 0.121112 -3.402970 0.681075 H 0.700220 -3.214165 -0.201034 H 0.185627 -4.446655 0.892893 H -0.908812 -3.101541 0.501779 Methylamine-30water-NPT-pos-1_02305 FINAL SINGLE POINT ENERGY -95.741864933408 Magnitude (Debye) : 1.25488 N 0.672735 -2.629663 1.753499 H 1.045661 -1.713802 1.535940 H -0.038612 -2.452562 2.465149 C 0.119918 -3.400767 0.684533 H 0.711562 -3.225649 -0.186988 H 0.139101 -4.459085 0.903202 H -0.924006 -3.092250 0.496944 Methylamine-30water-NPT-pos-1_02306 FINAL SINGLE POINT ENERGY -95.741293163613 Magnitude (Debye) : 1.25547 N 0.670617 -2.629745 1.757841 H 1.056163 -1.723770 1.553853 H -0.044582 -2.433837 2.452581 C 0.117990 -3.398336 0.687629 H 0.725973 -3.236117 -0.180629 H 0.093675 -4.472876 0.915905 H -0.937119 -3.084377 0.490440 Methylamine-30water-NPT-pos-1_02307 FINAL SINGLE POINT ENERGY -95.740632414523 Magnitude (Debye) : 1.26710 N 0.668768 -2.629782 1.763555 H 1.066321 -1.733457 1.562917 H -0.051564 -2.417781 2.440187 C 0.115071 -3.395945 0.690298 H 0.742148 -3.246360 -0.180638 H 0.050906 -4.482425 0.929868 H -0.944349 -3.077908 0.482538 Methylamine-30water-NPT-pos-1_02308 FINAL SINGLE POINT ENERGY -95.740412258566 Magnitude (Debye) : 1.28831 N 0.667157 -2.629936 1.770536 H 1.077455 -1.741177 1.562509 H -0.061177 -2.404046 2.429611 C 0.111139 -3.393788 0.692382 H 0.757636 -3.257328 -0.183866 H 0.012512 -4.483449 0.943956 H -0.943630 -3.072354 0.473385 Methylamine-30water-NPT-pos-1_02309 FINAL SINGLE POINT ENERGY -95.740940000347 Magnitude (Debye) : 1.31633 N 0.665772 -2.630270 1.778634 H 1.089824 -1.746863 1.553035 H -0.074174 -2.392066 2.421735 C 0.106372 -3.391958 0.693722 H 0.769808 -3.269830 -0.186719 H -0.019982 -4.474037 0.957343 H -0.934901 -3.066758 0.462928 Methylamine-30water-NPT-pos-1_02310 FINAL SINGLE POINT ENERGY -95.741906933032 Magnitude (Debye) : 1.34846 N 0.664601 -2.630728 1.787686 H 1.102465 -1.752103 1.535891 H -0.089948 -2.381325 2.416350 C 0.101089 -3.390449 0.694245 H 0.776734 -3.284355 -0.186320 H -0.045590 -4.454965 0.969685 H -0.920068 -3.059741 0.450873 Methylamine-30water-NPT-pos-1_02311 FINAL SINGLE POINT ENERGY -95.742654282423 Magnitude (Debye) : 1.38247 N 0.663611 -2.631178 1.797509 H 1.113623 -1.759258 1.513222 H -0.106667 -2.371474 2.412374 C 0.095695 -3.389152 0.693996 H 0.777701 -3.301047 -0.181159 H -0.064120 -4.429627 0.981226 H -0.902628 -3.049642 0.436693 Methylamine-30water-NPT-pos-1_02312 FINAL SINGLE POINT ENERGY -95.742819836556 Magnitude (Debye) : 1.41628 N 0.662738 -2.631497 1.807892 H 1.121490 -1.770307 1.487545 H -0.121968 -2.362284 2.408457 C 0.090595 -3.387859 0.693141 H 0.773418 -3.319743 -0.171315 H -0.076310 -4.403538 0.992803 H -0.886719 -3.034830 0.419795 Methylamine-30water-NPT-pos-1_02313 FINAL SINGLE POINT ENERGY -95.742651018707 Magnitude (Debye) : 1.44774 N 0.661905 -2.631627 1.818579 H 1.124879 -1.786019 1.461342 H -0.133800 -2.353488 2.403591 C 0.086064 -3.386296 0.691939 H 0.765973 -3.340041 -0.158422 H -0.083736 -4.382989 1.005599 H -0.875588 -3.014249 0.399889 Methylamine-30water-NPT-pos-1_02314 FINAL SINGLE POINT ENERGY -95.742521207424 Magnitude (Debye) : 1.47529 N 0.661035 -2.631612 1.829284 H 1.123590 -1.805661 1.436715 H -0.141083 -2.344645 2.397476 C 0.082113 -3.384227 0.690717 H 0.758509 -3.361413 -0.145301 H -0.088380 -4.372718 1.020504 H -0.870119 -2.988040 0.377442 Methylamine-30water-NPT-pos-1_02315 FINAL SINGLE POINT ENERGY -95.742285457496 Magnitude (Debye) : 1.49905 N 0.660075 -2.631580 1.839707 H 1.118456 -1.827138 1.415132 H -0.144017 -2.335063 2.390580 C 0.078478 -3.381584 0.689835 H 0.754433 -3.383317 -0.135079 H -0.092026 -4.373584 1.037299 H -0.868496 -2.957774 0.353858 Methylamine-30water-NPT-pos-1_02316 FINAL SINGLE POINT ENERGY -95.741507029059 Magnitude (Debye) : 1.52104 N 0.659003 -2.631710 1.849561 H 1.111097 -1.847504 1.397365 H -0.143966 -2.323846 2.383962 C 0.074782 -3.378507 0.689606 H 0.756201 -3.405281 -0.129819 H -0.095900 -4.382200 1.054366 H -0.867258 -2.926037 0.331175 Methylamine-30water-NPT-pos-1_02317 FINAL SINGLE POINT ENERGY -95.740166510726 Magnitude (Debye) : 1.54377 N 0.657833 -2.632191 1.858613 H 1.103462 -1.863760 1.383679 H -0.142901 -2.310103 2.378900 C 0.070763 -3.375276 0.690201 H 0.764244 -3.426844 -0.129320 H -0.100748 -4.392894 1.069254 H -0.862884 -2.895660 0.311482 Methylamine-30water-NPT-pos-1_02318 FINAL SINGLE POINT ENERGY -95.738785939325 Magnitude (Debye) : 1.56859 N 0.656590 -2.633154 1.866708 H 1.097252 -1.873775 1.374246 H -0.142506 -2.293287 2.376367 C 0.066404 -3.372209 0.691602 H 0.776831 -3.447428 -0.131063 H -0.107090 -4.400226 1.079619 H -0.852941 -2.869022 0.296403 Methylamine-30water-NPT-pos-1_02319 FINAL SINGLE POINT ENERGY -95.737964373856 Magnitude (Debye) : 1.59499 N 0.655280 -2.634615 1.873767 H 1.093447 -1.876927 1.369545 H -0.143355 -2.273544 2.376571 C 0.061917 -3.369574 0.693670 H 0.791004 -3.466285 -0.131376 H -0.115426 -4.400563 1.083897 H -0.836642 -2.847592 0.286782 Methylamine-30water-NPT-pos-1_02320 FINAL SINGLE POINT ENERGY -95.737916514294 Magnitude (Debye) : 1.62099 N 0.653874 -2.636448 1.879770 H 1.092196 -1.874171 1.370424 H -0.144655 -2.251874 2.378839 C 0.057668 -3.367543 0.696245 H 0.803820 -3.482617 -0.126891 H -0.126331 -4.392688 1.081621 H -0.814982 -2.831697 0.282524 Methylamine-30water-NPT-pos-1_02321 FINAL SINGLE POINT ENERGY -95.738369737037 Magnitude (Debye) : 1.64379 N 0.652311 -2.638430 1.884740 H 1.093092 -1.867528 1.377776 H -0.144770 -2.229967 2.381968 C 0.054089 -3.366166 0.699224 H 0.813244 -3.495758 -0.115507 H -0.140510 -4.377907 1.073498 H -0.790599 -2.820440 0.282573 Methylamine-30water-NPT-pos-1_02322 FINAL SINGLE POINT ENERGY -95.738927825658 Magnitude (Debye) : 1.66021 N 0.650529 -2.640318 1.888731 H 1.095620 -1.859332 1.392058 H -0.142122 -2.209790 2.384792 C 0.051615 -3.365348 0.702582 H 0.818582 -3.505331 -0.096778 H -0.158827 -4.359821 1.061323 H -0.767294 -2.811834 0.285057 Methylamine-30water-NPT-pos-1_02323 FINAL SINGLE POINT ENERGY -95.739555264431 Magnitude (Debye) : 1.66691 N 0.648490 -2.641913 1.891813 H 1.099523 -1.851599 1.412938 H -0.135971 -2.193119 2.386655 C 0.050585 -3.364847 0.706368 H 0.820606 -3.511341 -0.071950 H -0.182259 -4.343522 1.047625 H -0.749030 -2.803353 0.287740 Methylamine-30water-NPT-pos-1_02324 FINAL SINGLE POINT ENERGY -95.740562604572 Magnitude (Debye) : 1.66100 N 0.646195 -2.643111 1.894082 H 1.104977 -1.845650 1.439221 H -0.126802 -2.181157 2.387644 C 0.051119 -3.364326 0.710688 H 0.821438 -3.514225 -0.043760 H -0.211614 -4.333789 1.034922 H -0.738468 -2.792936 0.288797 Methylamine-30water-NPT-pos-1_02325 FINAL SINGLE POINT ENERGY -95.741942349084 Magnitude (Debye) : 1.64115 N 0.643685 -2.643912 1.895653 H 1.112563 -1.842003 1.469010 H -0.116312 -2.174322 2.388564 C 0.053002 -3.363465 0.715679 H 0.824105 -3.514810 -0.015920 H -0.246915 -4.332634 1.024773 H -0.735757 -2.780003 0.287534 Methylamine-30water-NPT-pos-1_02326 FINAL SINGLE POINT ENERGY -95.743067817198 Magnitude (Debye) : 1.60869 N 0.641039 -2.644408 1.896668 H 1.123074 -1.840537 1.500066 H -0.107020 -2.172254 2.390695 C 0.055708 -3.362096 0.721461 H 0.831572 -3.514165 0.007871 H -0.286763 -4.337922 1.017298 H -0.738467 -2.765701 0.284531 Methylamine-30water-NPT-pos-1_02327 FINAL SINGLE POINT ENERGY -95.743470175271 Magnitude (Debye) : 1.56745 N 0.638354 -2.644742 1.897312 H 1.137171 -1.840881 1.530246 H -0.101515 -2.174122 2.395344 C 0.058600 -3.360238 0.728040 H 0.845356 -3.513300 0.025261 H -0.328302 -4.344488 1.011600 H -0.742743 -2.752189 0.281110 Methylamine-30water-NPT-pos-1_02328 FINAL SINGLE POINT ENERGY -95.743287400547 Magnitude (Debye) : 1.52247 N 0.635711 -2.645038 1.897819 H 1.154992 -1.842868 1.557908 H -0.101494 -2.179110 2.403252 C 0.061186 -3.358023 0.735232 H 0.864479 -3.512878 0.036188 H -0.367937 -4.346691 1.006601 H -0.744752 -2.741575 0.278610 Methylamine-30water-NPT-pos-1_02329 FINAL SINGLE POINT ENERGY -95.742863502266 Magnitude (Debye) : 1.47830 N 0.633150 -2.645340 1.898478 H 1.175870 -1.846825 1.582090 H -0.107033 -2.186840 2.414152 C 0.063255 -3.355612 0.742676 H 0.885671 -3.513140 0.042663 H -0.402280 -4.340486 1.001656 H -0.741700 -2.735150 0.277866 Methylamine-30water-NPT-pos-1_02330 FINAL SINGLE POINT ENERGY -95.742469067461 Magnitude (Debye) : 1.43770 N 0.630669 -2.645613 1.899601 H 1.198342 -1.853507 1.602457 H -0.116550 -2.197420 2.426770 C 0.064859 -3.353126 0.749943 H 0.904724 -3.514083 0.047610 H -0.428894 -4.324370 0.996783 H -0.732320 -2.733033 0.278958 Methylamine-30water-NPT-pos-1_02331 FINAL SINGLE POINT ENERGY -95.742165438928 Magnitude (Debye) : 1.40126 N 0.628234 -2.645786 1.901481 H 1.220486 -1.863690 1.619072 H -0.127502 -2.211096 2.439321 C 0.066227 -3.350605 0.756648 H 0.917975 -3.515684 0.053655 H -0.446747 -4.299587 0.992672 H -0.716977 -2.734106 0.281140 Methylamine-30water-NPT-pos-1_02332 FINAL SINGLE POINT ENERGY -95.741807101335 Magnitude (Debye) : 1.36783 N 0.625818 -2.645820 1.904340 H 1.240438 -1.877685 1.632183 H -0.137351 -2.227792 2.450196 C 0.067703 -3.347978 0.762524 H 0.923262 -3.518046 0.062402 H -0.456462 -4.269964 0.990598 H -0.697511 -2.736158 0.282904 Methylamine-30water-NPT-pos-1_02333 FINAL SINGLE POINT ENERGY -95.741310689904 Magnitude (Debye) : 1.33531 N 0.623407 -2.645745 1.908287 H 1.256859 -1.894986 1.642086 H -0.144351 -2.246820 2.458508 C 0.069667 -3.345061 0.767440 H 0.920331 -3.521469 0.074152 H -0.460272 -4.241292 0.992213 H -0.676744 -2.736310 0.282274 Methylamine-30water-NPT-pos-1_02334 FINAL SINGLE POINT ENERGY -95.741004155356 Magnitude (Debye) : 1.30163 N 0.621021 -2.645677 1.913313 H 1.269238 -1.914173 1.649089 H -0.147994 -2.266819 2.464346 C 0.072418 -3.341595 0.771401 H 0.910897 -3.526470 0.087866 H -0.461384 -4.219804 0.999132 H -0.657570 -2.731839 0.277412 Methylamine-30water-NPT-pos-1_02335 FINAL SINGLE POINT ENERGY -95.741289016878 Magnitude (Debye) : 1.26631 N 0.618717 -2.645797 1.919312 H 1.277901 -1.933117 1.653506 H -0.149071 -2.285894 2.468750 C 0.075983 -3.337368 0.774524 H 0.898406 -3.533789 0.101338 H -0.462581 -4.209678 1.012277 H -0.641825 -2.721273 0.267452 Methylamine-30water-NPT-pos-1_02336 FINAL SINGLE POINT ENERGY -95.741928633667 Magnitude (Debye) : 1.23189 N 0.616597 -2.646320 1.926121 H 1.283689 -1.949423 1.655692 H -0.149349 -2.301946 2.473364 C 0.080007 -3.332354 0.777007 H 0.887279 -3.544304 0.111741 H -0.464748 -4.210845 1.031228 H -0.629561 -2.705148 0.253094 Methylamine-30water-NPT-pos-1_02337 FINAL SINGLE POINT ENERGY -95.742384716202 Magnitude (Debye) : 1.20411 N 0.614797 -2.647421 1.933571 H 1.287381 -1.961016 1.656119 H -0.150778 -2.313115 2.479763 C 0.083869 -3.326738 0.779053 H 0.881459 -3.558736 0.116716 H -0.466670 -4.219076 1.054127 H -0.619247 -2.685819 0.236489 Methylamine-30water-NPT-pos-1_02338 FINAL SINGLE POINT ENERGY -95.742504253351 Magnitude (Debye) : 1.18966 N 0.613451 -2.649168 1.941538 H 1.289138 -1.966658 1.655481 H -0.154439 -2.318266 2.488653 C 0.086998 -3.320850 0.780774 H 0.882701 -3.577172 0.115698 H -0.466211 -4.228316 1.078263 H -0.608692 -2.666481 0.220464 Methylamine-30water-NPT-pos-1_02339 FINAL SINGLE POINT ENERGY -95.742380824152 Magnitude (Debye) : 1.19329 N 0.612651 -2.651491 1.949970 H 1.288308 -1.966177 1.654728 H -0.159853 -2.317278 2.499408 C 0.089131 -3.315076 0.782139 H 0.889812 -3.598692 0.110530 H -0.461673 -4.233175 1.100880 H -0.596010 -2.650079 0.207624 Methylamine-30water-NPT-pos-1_02340 FINAL SINGLE POINT ENERGY -95.742173328322 Magnitude (Debye) : 1.21618 N 0.612431 -2.654204 1.958860 H 1.283730 -1.960308 1.654954 H -0.165199 -2.310966 2.510309 C 0.090350 -3.309788 0.783032 H 0.899518 -3.621468 0.104706 H -0.452534 -4.230303 1.119765 H -0.580229 -2.638570 0.199704 Methylamine-30water-NPT-pos-1_02341 FINAL SINGLE POINT ENERGY -95.742110390206 Magnitude (Debye) : 1.25623 N 0.612777 -2.657067 1.968189 H 1.274323 -1.950270 1.657169 H -0.168251 -2.300729 2.519310 C 0.090983 -3.305279 0.783361 H 0.908170 -3.643285 0.101919 H -0.439650 -4.218845 1.133578 H -0.561557 -2.632564 0.197223 Methylamine-30water-NPT-pos-1_02342 FINAL SINGLE POINT ENERGY -95.742218739776 Magnitude (Debye) : 1.30889 N 0.613656 -2.659852 1.977882 H 1.259620 -1.937323 1.662070 H -0.167394 -2.288118 2.524839 C 0.091494 -3.301708 0.783140 H 0.913062 -3.662118 0.104901 H -0.425199 -4.200444 1.142010 H -0.541405 -2.631203 0.199384 Methylamine-30water-NPT-pos-1_02343 FINAL SINGLE POINT ENERGY -95.742231715563 Magnitude (Debye) : 1.36803 N 0.615031 -2.662377 1.987790 H 1.240044 -1.922447 1.669885 H -0.162280 -2.274512 2.526293 C 0.092396 -3.299072 0.782507 H 0.913059 -3.676528 0.114877 H -0.412464 -4.178952 1.145827 H -0.522153 -2.632292 0.204207 Methylamine-30water-NPT-pos-1_02344 FINAL SINGLE POINT ENERGY -95.742024336089 Magnitude (Debye) : 1.42706 N 0.616879 -2.664532 1.997704 H 1.216897 -1.906223 1.680329 H -0.154026 -2.260947 2.524183 C 0.094161 -3.297220 0.781711 H 0.908764 -3.685901 0.131442 H -0.405300 -4.159581 1.146655 H -0.506584 -2.632828 0.209056 Methylamine-30water-NPT-pos-1_02345 FINAL SINGLE POINT ENERGY -95.741943408654 Magnitude (Debye) : 1.48041 N 0.619196 -2.666277 2.007393 H 1.192097 -1.888895 1.692675 H -0.144984 -2.248092 2.519957 C 0.097067 -3.295920 0.781078 H 0.902434 -3.690587 0.152653 H -0.407105 -4.147142 1.146308 H -0.496916 -2.630088 0.211608 Methylamine-30water-NPT-pos-1_02346 FINAL SINGLE POINT ENERGY -95.742222683886 Magnitude (Debye) : 1.52483 N 0.621983 -2.667607 2.016647 H 1.167732 -1.870611 1.705904 H -0.138056 -2.236404 2.515517 C 0.101039 -3.294947 0.780980 H 0.897631 -3.691881 0.175350 H -0.419447 -4.143728 1.145764 H -0.493762 -2.622898 0.210935 Methylamine-30water-NPT-pos-1_02347 FINAL SINGLE POINT ENERGY -95.742530052769 Magnitude (Debye) : 1.55992 N 0.625214 -2.668491 2.025313 H 1.145582 -1.851747 1.718934 H -0.135669 -2.226468 2.512516 C 0.105604 -3.294160 0.781786 H 0.898359 -3.691695 0.195889 H -0.441186 -4.147519 1.144538 H -0.495699 -2.612225 0.207952 Methylamine-30water-NPT-pos-1_02348 FINAL SINGLE POINT ENERGY -95.742526891086 Magnitude (Debye) : 1.58742 N 0.628797 -2.668826 2.033322 H 1.126809 -1.833166 1.730870 H -0.138811 -2.219345 2.511794 C 0.110100 -3.293530 0.783775 H 0.907538 -3.691798 0.211360 H -0.468884 -4.153894 1.141100 H -0.499822 -2.600594 0.204855 Methylamine-30water-NPT-pos-1_02349 FINAL SINGLE POINT ENERGY -95.742295073908 Magnitude (Debye) : 1.60986 N 0.632562 -2.668434 2.040685 H 1.111909 -1.816204 1.741157 H -0.146716 -2.216610 2.513257 C 0.113996 -3.293136 0.787030 H 0.925361 -3.692901 0.220816 H -0.498117 -4.157751 1.133860 H -0.502842 -2.590843 0.204036 Methylamine-30water-NPT-pos-1_02350 FINAL SINGLE POINT ENERGY -95.742037963475 Magnitude (Debye) : 1.62950 N 0.636283 -2.667116 2.047444 H 1.100871 -1.802347 1.749576 H -0.157365 -2.219921 2.516235 C 0.117101 -3.293123 0.791428 H 0.948850 -3.694315 0.225555 H -0.524772 -4.155318 1.121936 H -0.502049 -2.585044 0.207197 Methylamine-30water-NPT-pos-1_02351 FINAL SINGLE POINT ENERGY -95.741977904407 Magnitude (Debye) : 1.64747 N 0.639725 -2.664736 2.053632 H 1.093416 -1.792742 1.756142 H -0.168384 -2.230413 2.519988 C 0.119561 -3.293634 0.796722 H 0.973124 -3.694512 0.228202 H -0.545872 -4.144947 1.105451 H -0.495871 -2.583917 0.214886 Methylamine-30water-NPT-pos-1_02352 FINAL SINGLE POINT ENERGY -95.742150353510 Magnitude (Debye) : 1.66316 N 0.642686 -2.661278 2.059249 H 1.089195 -1.787779 1.760962 H -0.177856 -2.248257 2.524086 C 0.121738 -3.294725 0.802655 H 0.993308 -3.692014 0.231428 H -0.560024 -4.127293 1.085524 H -0.484070 -2.586624 0.226359 Methylamine-30water-NPT-pos-1_02353 FINAL SINGLE POINT ENERGY -95.742271666198 Magnitude (Debye) : 1.67389 N 0.645026 -2.656886 2.064258 H 1.087890 -1.786895 1.764145 H -0.184800 -2.272534 2.528600 C 0.124111 -3.296323 0.809040 H 1.005933 -3.686017 0.237095 H -0.567626 -4.105200 1.064111 H -0.467680 -2.590863 0.239680 Methylamine-30water-NPT-pos-1_02354 FINAL SINGLE POINT ENERGY -95.741956296065 Magnitude (Debye) : 1.67539 N 0.646686 -2.651844 2.068603 H 1.089207 -1.788664 1.765778 H -0.189300 -2.301386 2.534118 C 0.127179 -3.298225 0.815773 H 1.009593 -3.676631 0.245908 H -0.570813 -4.083245 1.043695 H -0.448645 -2.593341 0.252135 Methylamine-30water-NPT-pos-1_02355 FINAL SINGLE POINT ENERGY -95.741308111000 Magnitude (Debye) : 1.66322 N 0.647684 -2.646520 2.072224 H 1.092768 -1.791170 1.765987 H -0.192264 -2.332392 2.541598 C 0.131344 -3.300112 0.822826 H 1.005156 -3.664907 0.257320 H -0.572834 -4.066660 1.026789 H -0.429110 -2.590772 0.261048 Methylamine-30water-NPT-pos-1_02356 FINAL SINGLE POINT ENERGY -95.740793418062 Magnitude (Debye) : 1.63477 N 0.648094 -2.641277 2.075080 H 1.097935 -1.792598 1.765053 H -0.194821 -2.363053 2.552033 C 0.136722 -3.301611 0.830210 H 0.995681 -3.652732 0.269589 H -0.576605 -4.059459 1.015280 H -0.410505 -2.581260 0.264851 Methylamine-30water-NPT-pos-1_02357 FINAL SINGLE POINT ENERGY -95.740462425898 Magnitude (Debye) : 1.59109 N 0.648008 -2.636391 2.077184 H 1.103670 -1.791782 1.763528 H -0.197542 -2.391245 2.565982 C 0.142998 -3.302392 0.837946 H 0.985887 -3.642553 0.280062 H -0.582981 -4.062582 1.009945 H -0.392983 -2.565322 0.263829 Methylamine-30water-NPT-pos-1_02358 FINAL SINGLE POINT ENERGY -95.740022591317 Magnitude (Debye) : 1.53766 N 0.647502 -2.632008 2.078623 H 1.108558 -1.788468 1.762253 H -0.199922 -2.415443 2.583197 C 0.149509 -3.302258 0.846017 H 0.980787 -3.636798 0.285983 H -0.590142 -4.073482 1.010469 H -0.375641 -2.545742 0.259938 Methylamine-30water-NPT-pos-1_02359 FINAL SINGLE POINT ENERGY -95.739493368620 Magnitude (Debye) : 1.48348 N 0.646628 -2.628144 2.079550 H 1.111053 -1.783134 1.762231 H -0.200531 -2.434679 2.602611 C 0.155574 -3.301172 0.854300 H 0.983543 -3.636994 0.285850 H -0.594677 -4.087560 1.015893 H -0.357286 -2.526390 0.255872 Methylamine-30water-NPT-pos-1_02360 FINAL SINGLE POINT ENERGY -95.739119903679 Magnitude (Debye) : 1.43820 N 0.645428 -2.624736 2.080170 H 1.109857 -1.776541 1.764403 H -0.197729 -2.448391 2.622711 C 0.160826 -3.299262 0.862516 H 0.993831 -3.643092 0.280550 H -0.593278 -4.100137 1.025100 H -0.337134 -2.510877 0.254033 Methylamine-30water-NPT-pos-1_02361 FINAL SINGLE POINT ENERGY -95.739034392259 Magnitude (Debye) : 1.40865 N 0.643967 -2.621694 2.080698 H 1.104238 -1.769259 1.769432 H -0.190481 -2.456300 2.642051 C 0.165303 -3.296765 0.870273 H 1.008231 -3.653577 0.273163 H -0.583909 -4.107791 1.037112 H -0.315176 -2.501632 0.255842 Methylamine-30water-NPT-pos-1_02362 FINAL SINGLE POINT ENERGY -95.739246817540 Magnitude (Debye) : 1.39616 N 0.642345 -2.618937 2.081330 H 1.094176 -1.761374 1.777554 H -0.178870 -2.458367 2.659673 C 0.169332 -3.293960 0.877194 H 1.022232 -3.666225 0.267602 H -0.566301 -4.108950 1.051232 H -0.292281 -2.499452 0.261397 Methylamine-30water-NPT-pos-1_02363 FINAL SINGLE POINT ENERGY -95.739611124471 Magnitude (Debye) : 1.39649 N 0.640709 -2.616417 2.082221 H 1.080315 -1.752449 1.788542 H -0.164174 -2.454814 2.675316 C 0.173367 -3.291096 0.883035 H 1.032123 -3.678903 0.267228 H -0.542023 -4.104057 1.067096 H -0.270137 -2.503410 0.269404 Methylamine-30water-NPT-pos-1_02364 FINAL SINGLE POINT ENERGY -95.739843876800 Magnitude (Debye) : 1.40224 N 0.639237 -2.614101 2.083482 H 1.063754 -1.741735 1.801793 H -0.148558 -2.446155 2.689361 C 0.177889 -3.288345 0.887727 H 1.035947 -3.690035 0.274087 H -0.514289 -4.095445 1.084702 H -0.251040 -2.511096 0.277392 Methylamine-30water-NPT-pos-1_02365 FINAL SINGLE POINT ENERGY -95.739907460855 Magnitude (Debye) : 1.40632 N 0.638121 -2.611948 2.085187 H 1.045734 -1.728600 1.816486 H -0.134433 -2.433243 2.702487 C 0.183308 -3.285782 0.891366 H 1.033751 -3.698820 0.288657 H -0.487377 -4.086792 1.104356 H -0.237453 -2.519345 0.282324 Methylamine-30water-NPT-pos-1_02366 FINAL SINGLE POINT ENERGY -95.740134619648 Magnitude (Debye) : 1.40478 N 0.637515 -2.609867 2.087391 H 1.027354 -1.713004 1.831776 H -0.123684 -2.417316 2.715128 C 0.189829 -3.283382 0.894163 H 1.027523 -3.705335 0.309837 H -0.465489 -4.081867 1.126435 H -0.231323 -2.525515 0.281649 Methylamine-30water-NPT-pos-1_02367 FINAL SINGLE POINT ENERGY -95.740612513790 Magnitude (Debye) : 1.39789 N 0.637498 -2.607685 2.090154 H 1.009425 -1.695774 1.846909 H -0.117112 -2.400007 2.727020 C 0.197302 -3.281050 0.896378 H 1.020913 -3.710538 0.335116 H -0.451241 -4.082735 1.150922 H -0.233355 -2.528853 0.274455 Methylamine-30water-NPT-pos-1_02368 FINAL SINGLE POINT ENERGY -95.740877604459 Magnitude (Debye) : 1.38969 N 0.638055 -2.605153 2.093529 H 0.992510 -1.678471 1.861246 H -0.114412 -2.383218 2.737150 C 0.205185 -3.278675 0.898287 H 1.018519 -3.716060 0.361062 H -0.444673 -4.088565 1.176931 H -0.242648 -2.530965 0.261956 Methylamine-30water-NPT-pos-1_02369 FINAL SINGLE POINT ENERGY -95.740725194100 Magnitude (Debye) : 1.38581 N 0.639100 -2.601989 2.097554 H 0.977100 -1.662889 1.874231 H -0.114656 -2.368868 2.744176 C 0.212725 -3.276202 0.900140 H 1.024428 -3.723556 0.384361 H -0.443588 -4.096127 1.202698 H -0.256990 -2.534977 0.246932 Methylamine-30water-NPT-pos-1_02370 FINAL SINGLE POINT ENERGY -95.740583913499 Magnitude (Debye) : 1.39065 N 0.640506 -2.597953 2.102221 H 0.963767 -1.650441 1.885377 H -0.116911 -2.358574 2.747023 C 0.219281 -3.273687 0.902101 H 1.040288 -3.733680 0.403128 H -0.444808 -4.101485 1.226068 H -0.273555 -2.544070 0.232572 Methylamine-30water-NPT-pos-1_02371 FINAL SINGLE POINT ENERGY -95.740818214149 Magnitude (Debye) : 1.40540 N 0.642155 -2.592908 2.107468 H 0.953223 -1.641705 1.894275 H -0.120679 -2.353398 2.745345 C 0.224574 -3.271332 0.904208 H 1.064194 -3.745363 0.417581 H -0.445393 -4.101563 1.245119 H -0.289629 -2.560311 0.221458 Methylamine-30water-NPT-pos-1_02372 FINAL SINGLE POINT ENERGY -95.741383702478 Magnitude (Debye) : 1.42771 N 0.643951 -2.586851 2.113161 H 0.946266 -1.636265 1.900648 H -0.126038 -2.353715 2.739688 C 0.228710 -3.269432 0.906423 H 1.091517 -3.756157 0.429446 H -0.443360 -4.094960 1.258618 H -0.303151 -2.584083 0.214957 Methylamine-30water-NPT-pos-1_02373 FINAL SINGLE POINT ENERGY -95.742067723893 Magnitude (Debye) : 1.45251 N 0.645827 -2.579900 2.119101 H 0.943626 -1.632878 1.904402 H -0.133517 -2.359230 2.731340 C 0.232060 -3.268274 0.908715 H 1.116921 -3.763320 0.440749 H -0.437999 -4.082189 1.266272 H -0.313042 -2.613986 0.212962 Methylamine-30water-NPT-pos-1_02374 FINAL SINGLE POINT ENERGY -95.742626262398 Magnitude (Debye) : 1.47353 N 0.647734 -2.572253 2.125056 H 0.945748 -1.629963 1.905674 H -0.143730 -2.369112 2.721915 C 0.235124 -3.268053 0.911127 H 1.136106 -3.764800 0.452923 H -0.429950 -4.065621 1.268823 H -0.319338 -2.647091 0.213930 Methylamine-30water-NPT-pos-1_02375 FINAL SINGLE POINT ENERGY -95.742881886761 Magnitude (Debye) : 1.48515 N 0.649608 -2.564127 2.130806 H 0.952564 -1.626243 1.904886 H -0.156850 -2.382198 2.712813 C 0.238436 -3.268830 0.913779 H 1.146708 -3.759736 0.466471 H -0.421058 -4.049163 1.267976 H -0.323048 -2.679534 0.215244 Methylamine-30water-NPT-pos-1_02376 FINAL SINGLE POINT ENERGY -95.742923549172 Magnitude (Debye) : 1.48391 N 0.651355 -2.555698 2.136180 H 0.963346 -1.621263 1.902750 H -0.172156 -2.397163 2.704778 C 0.242447 -3.270515 0.916837 H 1.148631 -3.748600 0.480918 H -0.413845 -4.037430 1.266037 H -0.325625 -2.707449 0.214071 Methylamine-30water-NPT-pos-1_02377 FINAL SINGLE POINT ENERGY -95.742942729399 Magnitude (Debye) : 1.46945 N 0.652844 -2.547078 2.141058 H 0.976726 -1.615480 1.900169 H -0.187962 -2.412586 2.697802 C 0.247354 -3.272875 0.920459 H 1.144111 -3.733148 0.494874 H -0.410437 -4.034266 1.265181 H -0.328095 -2.728093 0.208592 Methylamine-30water-NPT-pos-1_02378 FINAL SINGLE POINT ENERGY -95.742819882344 Magnitude (Debye) : 1.44448 N 0.653925 -2.538322 2.145361 H 0.990925 -1.609896 1.898041 H -0.202060 -2.426963 2.691413 C 0.252947 -3.275605 0.924771 H 1.137472 -3.716191 0.506186 H -0.411282 -4.041111 1.266599 H -0.330327 -2.740616 0.199019 Methylamine-30water-NPT-pos-1_02379 FINAL SINGLE POINT ENERGY -95.742365242539 Magnitude (Debye) : 1.41415 N 0.654468 -2.529478 2.149023 H 1.004103 -1.605452 1.897055 H -0.212464 -2.438759 2.685156 C 0.258632 -3.278431 0.929855 H 1.134167 -3.701000 0.512396 H -0.414606 -4.056360 1.270118 H -0.331014 -2.745991 0.187594 Methylamine-30water-NPT-pos-1_02380 FINAL SINGLE POINT ENERGY -95.741910043408 Magnitude (Debye) : 1.38493 N 0.654395 -2.520624 2.151980 H 1.014706 -1.602526 1.897524 H -0.218072 -2.446530 2.678973 C 0.263717 -3.281195 0.935731 H 1.138691 -3.690211 0.511687 H -0.417142 -4.076274 1.274583 H -0.328377 -2.746230 0.177600 Methylamine-30water-NPT-pos-1_02381 FINAL SINGLE POINT ENERGY -95.741870647504 Magnitude (Debye) : 1.36313 N 0.653693 -2.511884 2.154154 H 1.021722 -1.600680 1.899318 H -0.219021 -2.449084 2.673370 C 0.267786 -3.283894 0.942294 H 1.152153 -3.684647 0.504017 H -0.415498 -4.096615 1.278603 H -0.320983 -2.743488 0.172129 Methylamine-30water-NPT-pos-1_02382 FINAL SINGLE POINT ENERGY -95.742119972462 Magnitude (Debye) : 1.35299 N 0.652419 -2.503413 2.155461 H 1.024765 -1.598739 1.901901 H -0.216650 -2.445606 2.669364 C 0.270883 -3.286640 0.949303 H 1.171582 -3.683088 0.491500 H -0.407245 -4.113946 1.281133 H -0.308262 -2.739443 0.173222 Methylamine-30water-NPT-pos-1_02383 FINAL SINGLE POINT ENERGY -95.742382627330 Magnitude (Debye) : 1.35489 N 0.650680 -2.495374 2.155836 H 1.024003 -1.595166 1.904467 H -0.213042 -2.435755 2.668205 C 0.273420 -3.289577 0.956459 H 1.191728 -3.683208 0.477580 H -0.391444 -4.126310 1.281763 H -0.290700 -2.735004 0.181478 Methylamine-30water-NPT-pos-1_02384 FINAL SINGLE POINT ENERGY -95.742630398306 Magnitude (Debye) : 1.36503 N 0.648598 -2.487907 2.155280 H 1.019925 -1.588646 1.906144 H -0.210194 -2.419697 2.670910 C 0.275976 -3.292792 0.963505 H 1.207568 -3.682741 0.465771 H -0.368779 -4.133511 1.280797 H -0.269825 -2.730232 0.195985 Methylamine-30water-NPT-pos-1_02385 FINAL SINGLE POINT ENERGY -95.742846918295 Magnitude (Debye) : 1.37694 N 0.646261 -2.481081 2.153886 H 1.013056 -1.578691 1.906207 H -0.209091 -2.398124 2.677724 C 0.279152 -3.296278 0.970291 H 1.215835 -3.680127 0.458786 H -0.341439 -4.137118 1.279199 H -0.248019 -2.724447 0.214531 Methylamine-30water-NPT-pos-1_02386 FINAL SINGLE POINT ENERGY -95.742895210205 Magnitude (Debye) : 1.38406 N 0.643695 -2.474859 2.151838 H 1.003754 -1.565977 1.904196 H -0.209235 -2.372216 2.687823 C 0.283459 -3.299905 0.976764 H 1.215543 -3.674683 0.458132 H -0.312732 -4.140124 1.278411 H -0.228108 -2.716550 0.234146 Methylamine-30water-NPT-pos-1_02387 FINAL SINGLE POINT ENERGY -95.742728573510 Magnitude (Debye) : 1.38225 N 0.640871 -2.469084 2.149369 H 0.992221 -1.552176 1.899914 H -0.208995 -2.343573 2.699486 C 0.289203 -3.303417 0.982937 H 1.208041 -3.666573 0.463959 H -0.286304 -4.146004 1.279970 H -0.212726 -2.705666 0.252023 Methylamine-30water-NPT-pos-1_02388 FINAL SINGLE POINT ENERGY -95.742353138962 Magnitude (Debye) : 1.37122 N 0.637754 -2.463534 2.146725 H 0.978667 -1.539351 1.893295 H -0.206505 -2.314068 2.710663 C 0.296343 -3.306497 0.988857 H 1.196912 -3.656752 0.474989 H -0.264991 -4.157168 1.284935 H -0.203611 -2.691926 0.266516 Methylamine-30water-NPT-pos-1_02389 FINAL SINGLE POINT ENERGY -95.741600776198 Magnitude (Debye) : 1.35440 N 0.634342 -2.457985 2.144131 H 0.963529 -1.529259 1.884272 H -0.200592 -2.285633 2.719602 C 0.304419 -3.308864 0.994608 H 1.187547 -3.646837 0.488653 H -0.249818 -4.173511 1.293397 H -0.201202 -2.676942 0.277630 Methylamine-30water-NPT-pos-1_02390 FINAL SINGLE POINT ENERGY -95.740508437545 Magnitude (Debye) : 1.33749 N 0.630706 -2.452276 2.141763 H 0.947566 -1.522814 1.872667 H -0.191341 -2.260007 2.725302 C 0.312659 -3.310348 1.000302 H 1.185918 -3.638674 0.501723 H -0.239868 -4.192239 1.304419 H -0.204731 -2.663532 0.286641 Methylamine-30water-NPT-pos-1_02391 FINAL SINGLE POINT ENERGY -95.739622594760 Magnitude (Debye) : 1.32626 N 0.626983 -2.446322 2.139729 H 0.931811 -1.519878 1.858160 H -0.180209 -2.238502 2.727703 C 0.320283 -3.310926 1.006020 H 1.196240 -3.633502 0.511643 H -0.233034 -4.209157 1.316488 H -0.212690 -2.654883 0.295179 Methylamine-30water-NPT-pos-1_02392 FINAL SINGLE POINT ENERGY -95.739305327149 Magnitude (Debye) : 1.32446 N 0.623365 -2.440114 2.138058 H 0.917390 -1.519424 1.840361 H -0.169754 -2.221881 2.727641 C 0.326830 -3.310723 1.011722 H 1.218612 -3.631143 0.517924 H -0.227004 -4.220368 1.328094 H -0.223363 -2.653674 0.304417 Methylamine-30water-NPT-pos-1_02393 FINAL SINGLE POINT ENERGY -95.739366570311 Magnitude (Debye) : 1.33275 N 0.620058 -2.433687 2.136714 H 0.905254 -1.520018 1.819004 H -0.162962 -2.210357 2.726498 C 0.332277 -3.309991 1.017242 H 1.248773 -3.630018 0.522290 H -0.219946 -4.223459 1.338163 H -0.235251 -2.661508 0.314636 Methylamine-30water-NPT-pos-1_02394 FINAL SINGLE POINT ENERGY -95.739614857774 Magnitude (Debye) : 1.34866 N 0.617229 -2.427072 2.135634 H 0.895917 -1.520466 1.794208 H -0.162244 -2.203761 2.725522 C 0.336923 -3.309028 1.022392 H 1.280279 -3.628008 0.527458 H -0.210876 -4.218024 1.346290 H -0.247356 -2.678664 0.325142 Methylamine-30water-NPT-pos-1_02395 FINAL SINGLE POINT ENERGY -95.740025006858 Magnitude (Debye) : 1.36757 N 0.614956 -2.420241 2.134759 H 0.889284 -1.520312 1.766718 H -0.168467 -2.201779 2.725073 C 0.341196 -3.308080 1.027046 H 1.307053 -3.623345 0.535763 H -0.199790 -4.205757 1.352844 H -0.259319 -2.704102 0.334416 Methylamine-30water-NPT-pos-1_02396 FINAL SINGLE POINT ENERGY -95.740509129550 Magnitude (Debye) : 1.38445 N 0.613199 -2.413083 2.134049 H 0.884682 -1.519901 1.737961 H -0.180593 -2.204070 2.724288 C 0.345526 -3.307266 1.031168 H 1.324870 -3.615036 0.548450 H -0.187629 -4.190199 1.358949 H -0.271368 -2.735719 0.340449 Methylamine-30water-NPT-pos-1_02397 FINAL SINGLE POINT ENERGY -95.740997208646 Magnitude (Debye) : 1.39566 N 0.611829 -2.405453 2.133473 H 0.881107 -1.519978 1.709855 H -0.196186 -2.210179 2.721444 C 0.350253 -3.306574 1.034792 H 1.331929 -3.602954 0.565496 H -0.175959 -4.176033 1.366286 H -0.284021 -2.770872 0.341291 Methylamine-30water-NPT-pos-1_02398 FINAL SINGLE POINT ENERGY -95.741546102393 Magnitude (Debye) : 1.40011 N 0.610683 -2.397237 2.133005 H 0.877545 -1.521094 1.684425 H -0.212449 -2.219380 2.714740 C 0.355508 -3.305908 1.038001 H 1.329072 -3.587835 0.585633 H -0.166275 -4.167716 1.376605 H -0.297557 -2.807098 0.335775 Methylamine-30water-NPT-pos-1_02399 FINAL SINGLE POINT ENERGY -95.741946354730 Magnitude (Debye) : 1.39929 N 0.609604 -2.388401 2.132599 H 0.873265 -1.523130 1.663370 H -0.227190 -2.230595 2.703038 C 0.361086 -3.305183 1.040924 H 1.319853 -3.571221 0.606436 H -0.159066 -4.167728 1.391001 H -0.311486 -2.842698 0.324148 Methylamine-30water-NPT-pos-1_02400 FINAL SINGLE POINT ENERGY -95.741719994448 Magnitude (Debye) : 1.39659 N 0.608478 -2.379007 2.132190 H 0.867946 -1.525105 1.647727 H -0.239423 -2.242460 2.686258 C 0.366416 -3.304410 1.043746 H 1.310179 -3.555273 0.624606 H -0.153270 -4.175505 1.409373 H -0.324390 -2.876864 0.308194 Methylamine-30water-NPT-pos-1_02401 FINAL SINGLE POINT ENERGY -95.740997801305 Magnitude (Debye) : 1.39619 N 0.607242 -2.369198 2.131690 H 0.861678 -1.525297 1.637729 H -0.249531 -2.253486 2.665428 C 0.370737 -3.303722 1.046678 H 1.306762 -3.542268 0.636753 H -0.146621 -4.187949 1.430488 H -0.334317 -2.909352 0.290718 Methylamine-30water-NPT-pos-1_02402 FINAL SINGLE POINT ENERGY -95.740632110764 Magnitude (Debye) : 1.40187 N 0.605884 -2.359171 2.131001 H 0.854806 -1.521676 1.632907 H -0.259004 -2.262260 2.642418 C 0.373477 -3.303357 1.049870 H 1.314047 -3.533755 0.640775 H -0.136596 -4.201032 1.452556 H -0.339442 -2.940055 0.274672 Methylamine-30water-NPT-pos-1_02403 FINAL SINGLE POINT ENERGY -95.740980831675 Magnitude (Debye) : 1.41588 N 0.604418 -2.349128 2.130023 H 0.847700 -1.512569 1.632417 H -0.269735 -2.267624 2.619392 C 0.374591 -3.303628 1.053324 H 1.331424 -3.529887 0.637034 H -0.121272 -4.211296 1.473872 H -0.338649 -2.968717 0.262393 Methylamine-30water-NPT-pos-1_02404 FINAL SINGLE POINT ENERGY -95.741586350113 Magnitude (Debye) : 1.43767 N 0.602845 -2.339221 2.128661 H 0.840514 -1.497343 1.635459 H -0.283028 -2.268786 2.598103 C 0.374578 -3.304828 1.056911 H 1.353594 -3.529580 0.628146 H -0.099777 -4.216699 1.493255 H -0.331875 -2.994851 0.255120 Methylamine-30water-NPT-pos-1_02405 FINAL SINGLE POINT ENERGY -95.742025887113 Magnitude (Debye) : 1.46337 N 0.601096 -2.329506 2.126828 H 0.833065 -1.476790 1.641539 H -0.298773 -2.265344 2.579370 C 0.374229 -3.307114 1.060467 H 1.373680 -3.531275 0.617600 H -0.072402 -4.216908 1.510265 H -0.320201 -3.017770 0.252821 Methylamine-30water-NPT-pos-1_02406 FINAL SINGLE POINT ENERGY -95.742248759965 Magnitude (Debye) : 1.48696 N 0.599025 -2.319950 2.124454 H 0.824920 -1.452956 1.650414 H -0.315369 -2.257259 2.563048 C 0.374364 -3.310439 1.063878 H 1.386095 -3.533586 0.608479 H -0.040516 -4.213292 1.525291 H -0.305747 -3.036703 0.254275 Methylamine-30water-NPT-pos-1_02407 FINAL SINGLE POINT ENERGY -95.742435622248 Magnitude (Debye) : 1.50259 N 0.596450 -2.310469 2.121503 H 0.815653 -1.428510 1.661798 H -0.330446 -2.244825 2.548449 C 0.375678 -3.314564 1.067104 H 1.387864 -3.535561 0.602831 H -0.006303 -4.208618 1.539477 H -0.291313 -3.050981 0.257454 Methylamine-30water-NPT-pos-1_02408 FINAL SINGLE POINT ENERGY -95.742848464453 Magnitude (Debye) : 1.50687 N 0.593206 -2.300984 2.117970 H 0.805124 -1.405951 1.675042 H -0.341887 -2.228644 2.534869 C 0.378628 -3.319111 1.070163 H 1.378927 -3.536718 0.601466 H 0.027707 -4.206265 1.554387 H -0.279757 -3.060264 0.260280 Methylamine-30water-NPT-pos-1_02409 FINAL SINGLE POINT ENERGY -95.743477235110 Magnitude (Debye) : 1.49974 N 0.589195 -2.291454 2.113888 H 0.793657 -1.386971 1.688980 H -0.348636 -2.209587 2.521970 C 0.383334 -3.323669 1.073108 H 1.362061 -3.537017 0.603896 H 0.059243 -4.208905 1.571340 H -0.273217 -3.064785 0.261570 Methylamine-30water-NPT-pos-1_02410 FINAL SINGLE POINT ENERGY -95.743782672906 Magnitude (Debye) : 1.48395 N 0.584418 -2.281901 2.109316 H 0.782068 -1.372112 1.701954 H -0.351060 -2.188713 2.509943 C 0.389516 -3.327900 1.076046 H 1.342588 -3.536848 0.608341 H 0.086824 -4.217173 1.590646 H -0.272521 -3.065475 0.261696 Methylamine-30water-NPT-pos-1_02411 FINAL SINGLE POINT ENERGY -95.743286413522 Magnitude (Debye) : 1.46368 N 0.578977 -2.272421 2.104346 H 0.771543 -1.360795 1.712002 H -0.350858 -2.167159 2.499468 C 0.396550 -3.331611 1.079151 H 1.327464 -3.536934 0.612025 H 0.109905 -4.229258 1.611277 H -0.277109 -3.063870 0.262483 Methylamine-30water-NPT-pos-1_02412 FINAL SINGLE POINT ENERGY -95.742468141399 Magnitude (Debye) : 1.44314 N 0.573056 -2.263173 2.099097 H 0.763418 -1.351737 1.717195 H -0.350508 -2.146025 2.491488 C 0.403704 -3.334754 1.082632 H 1.323152 -3.537992 0.612123 H 0.128659 -4.241769 1.631252 H -0.285445 -3.061805 0.266405 Methylamine-30water-NPT-pos-1_02413 FINAL SINGLE POINT ENERGY -95.742241081710 Magnitude (Debye) : 1.42550 N 0.566864 -2.254329 2.093701 H 0.758868 -1.343695 1.716039 H -0.352304 -2.126290 2.486797 C 0.410464 -3.337389 1.086616 H 1.332551 -3.540133 0.607308 H 0.143627 -4.251157 1.648428 H -0.295611 -3.061041 0.275610 Methylamine-30water-NPT-pos-1_02414 FINAL SINGLE POINT ENERGY -95.742658623573 Magnitude (Debye) : 1.41218 N 0.560568 -2.245994 2.088274 H 0.758593 -1.336253 1.707830 H -0.357358 -2.108777 2.485566 C 0.416744 -3.339619 1.091057 H 1.353267 -3.542489 0.598747 H 0.155461 -4.254854 1.661190 H -0.305852 -3.062965 0.291212 Methylamine-30water-NPT-pos-1_02415 FINAL SINGLE POINT ENERGY -95.743072627856 Magnitude (Debye) : 1.40269 N 0.554260 -2.238169 2.082912 H 0.762603 -1.330184 1.692782 H -0.365112 -2.094142 2.487074 C 0.422808 -3.341519 1.095766 H 1.379087 -3.543542 0.589470 H 0.164741 -4.251879 1.668876 H -0.314985 -3.068424 0.312975 Methylamine-30water-NPT-pos-1_02416 FINAL SINGLE POINT ENERGY -95.743116961221 Magnitude (Debye) : 1.39509 N 0.547975 -2.230770 2.077689 H 0.770214 -1.327159 1.671884 H -0.373720 -2.082828 2.489833 C 0.429048 -3.343082 1.100527 H 1.403091 -3.541810 0.582822 H 0.171873 -4.243052 1.671968 H -0.322644 -3.077676 0.339313 Methylamine-30water-NPT-pos-1_02417 FINAL SINGLE POINT ENERGY -95.742921759600 Magnitude (Debye) : 1.38707 N 0.541741 -2.223681 2.072653 H 0.780225 -1.328977 1.646559 H -0.381004 -2.074988 2.492036 C 0.435808 -3.344196 1.105178 H 1.419944 -3.536314 0.581281 H 0.177049 -4.230852 1.672069 H -0.329311 -3.090430 0.367563 Methylamine-30water-NPT-pos-1_02418 FINAL SINGLE POINT ENERGY -95.742827380081 Magnitude (Debye) : 1.37716 N 0.535624 -2.216804 2.067811 H 0.791200 -1.336767 1.618291 H -0.385423 -2.070399 2.492072 C 0.443293 -3.344667 1.109634 H 1.426850 -3.526721 0.585965 H 0.180316 -4.218857 1.671598 H -0.336078 -3.105988 0.394511 Methylamine-30water-NPT-pos-1_02419 FINAL SINGLE POINT ENERGY -95.742967848348 Magnitude (Debye) : 1.36539 N 0.529740 -2.210109 2.063129 H 0.801777 -1.350479 1.588373 H -0.386680 -2.068446 2.488951 C 0.451496 -3.344293 1.113904 H 1.423812 -3.513329 0.596514 H 0.181793 -4.210656 1.673096 H -0.344074 -3.123491 0.417162 Methylamine-30water-NPT-pos-1_02420 FINAL SINGLE POINT ENERGY -95.742937804373 Magnitude (Debye) : 1.35308 N 0.524265 -2.203652 2.058543 H 0.810910 -1.368777 1.557774 H -0.385892 -2.068172 2.482516 C 0.460117 -3.342972 1.118118 H 1.413680 -3.497034 0.611077 H 0.181997 -4.208453 1.678291 H -0.353741 -3.142207 0.433541 Methylamine-30water-NPT-pos-1_02421 FINAL SINGLE POINT ENERGY -95.742055725715 Magnitude (Debye) : 1.34226 N 0.519414 -2.197576 2.053992 H 0.817988 -1.389319 1.527123 H -0.385287 -2.068402 2.473385 C 0.468521 -3.340785 1.122534 H 1.401907 -3.479227 0.626458 H 0.182092 -4.212119 1.687408 H -0.364326 -3.161694 0.443145 Methylamine-30water-NPT-pos-1_02422 FINAL SINGLE POINT ENERGY -95.740396914281 Magnitude (Debye) : 1.33517 N 0.515400 -2.192064 2.049434 H 0.822761 -1.409342 1.496845 H -0.387406 -2.067922 2.462546 C 0.475839 -3.337983 1.127482 H 1.395356 -3.461519 0.638754 H 0.183783 -4.219397 1.699230 H -0.373954 -3.181728 0.446808 Methylamine-30water-NPT-pos-1_02423 FINAL SINGLE POINT ENERGY -95.739124015670 Magnitude (Debye) : 1.33403 N 0.512365 -2.187264 2.044857 H 0.825110 -1.426376 1.467432 H -0.393937 -2.065699 2.450756 C 0.481279 -3.334919 1.133216 H 1.399489 -3.445240 0.644857 H 0.188901 -4.227070 1.711832 H -0.380261 -3.202111 0.446114 Methylamine-30water-NPT-pos-1_02424 FINAL SINGLE POINT ENERGY -95.738929444714 Magnitude (Debye) : 1.34078 N 0.510324 -2.183226 2.040276 H 0.824839 -1.438820 1.439719 H -0.404776 -2.061065 2.438066 C 0.484498 -3.331969 1.139743 H 1.415081 -3.431020 0.644222 H 0.198914 -4.232242 1.723413 H -0.381159 -3.222511 0.442747 Methylamine-30water-NPT-pos-1_02425 FINAL SINGLE POINT ENERGY -95.739253232796 Magnitude (Debye) : 1.35653 N 0.509162 -2.179892 2.035722 H 0.821605 -1.446123 1.414951 H -0.417970 -2.053799 2.423846 C 0.485730 -3.329471 1.146787 H 1.437586 -3.418833 0.639230 H 0.214609 -4.233182 1.732874 H -0.375411 -3.242451 0.438049 Methylamine-30water-NPT-pos-1_02426 FINAL SINGLE POINT ENERGY -95.739523246694 Magnitude (Debye) : 1.38068 N 0.508681 -2.177108 2.031219 H 0.815031 -1.448568 1.394553 H -0.430620 -2.044063 2.407217 C 0.485591 -3.327659 1.153918 H 1.459940 -3.408397 0.633714 H 0.235963 -4.229668 1.740066 H -0.362924 -3.261365 0.432799 Methylamine-30water-NPT-pos-1_02427 FINAL SINGLE POINT ENERGY -95.739880124487 Magnitude (Debye) : 1.41061 N 0.508662 -2.174659 2.026770 H 0.804924 -1.446850 1.379699 H -0.440093 -2.032268 2.387589 C 0.484805 -3.326619 1.160700 H 1.475849 -3.399491 0.631185 H 0.262192 -4.222970 1.745804 H -0.344777 -3.278706 0.427165 Methylamine-30water-NPT-pos-1_02428 FINAL SINGLE POINT ENERGY -95.740682602685 Magnitude (Debye) : 1.44214 N 0.508914 -2.172311 2.022355 H 0.791482 -1.441683 1.370937 H -0.444947 -2.018928 2.365008 C 0.484036 -3.326296 1.166784 H 1.481525 -3.392028 0.633886 H 0.291945 -4.215501 1.751648 H -0.323040 -3.294044 0.420791 Methylamine-30water-NPT-pos-1_02429 FINAL SINGLE POINT ENERGY -95.741913921872 Magnitude (Debye) : 1.47092 N 0.509299 -2.169859 2.017947 H 0.775433 -1.433568 1.367994 H -0.445346 -2.004565 2.340297 C 0.483791 -3.326557 1.171961 H 1.476165 -3.386034 0.642507 H 0.323589 -4.210075 1.759432 H -0.300387 -3.307180 0.413043 Methylamine-30water-NPT-pos-1_02430 FINAL SINGLE POINT ENERGY -95.743103091681 Magnitude (Debye) : 1.49365 N 0.509739 -2.167165 2.013537 H 0.758043 -1.422750 1.369829 H -0.442985 -1.989666 2.314976 C 0.484352 -3.327288 1.176188 H 1.461950 -3.381623 0.656171 H 0.355500 -4.208796 1.770533 H -0.279524 -3.318202 0.403432 Methylamine-30water-NPT-pos-1_02431 FINAL SINGLE POINT ENERGY -95.743528652237 Magnitude (Debye) : 1.50874 N 0.510200 -2.164163 2.009142 H 0.740968 -1.409354 1.374904 H -0.440489 -1.974692 2.290986 C 0.485715 -3.328478 1.179603 H 1.443826 -3.378972 0.672512 H 0.386225 -4.212043 1.785188 H -0.262580 -3.327479 0.392085 Methylamine-30water-NPT-pos-1_02432 FINAL SINGLE POINT ENERGY -95.742916080988 Magnitude (Debye) : 1.51598 N 0.510652 -2.160829 2.004801 H 0.725968 -1.393657 1.381606 H -0.440362 -1.960164 2.270213 C 0.487602 -3.330214 1.182477 H 1.428749 -3.378273 0.688034 H 0.414464 -4.218240 1.802288 H -0.250663 -3.335555 0.380044 Methylamine-30water-NPT-pos-1_02433 FINAL SINGLE POINT ENERGY -95.741972388277 Magnitude (Debye) : 1.51592 N 0.511016 -2.157135 2.000562 H 0.714599 -1.376368 1.388658 H -0.443834 -1.946786 2.254030 C 0.489613 -3.332621 1.185094 H 1.423678 -3.379660 0.699132 H 0.439013 -4.224601 1.819843 H -0.243774 -3.343014 0.369155 Methylamine-30water-NPT-pos-1_02434 FINAL SINGLE POINT ENERGY -95.741626840760 Magnitude (Debye) : 1.50958 N 0.511147 -2.153033 1.996477 H 0.707981 -1.358770 1.395356 H -0.450291 -1.935501 2.243038 C 0.491497 -3.335791 1.187601 H 1.432381 -3.383096 0.703733 H 0.458801 -4.228301 1.835745 H -0.241043 -3.350376 0.361588 Methylamine-30water-NPT-pos-1_02435 FINAL SINGLE POINT ENERGY -95.741864712347 Magnitude (Debye) : 1.49831 N 0.510862 -2.148469 1.992585 H 0.706692 -1.342568 1.401511 H -0.457661 -1.927355 2.237125 C 0.493368 -3.339731 1.189920 H 1.453193 -3.388296 0.702437 H 0.473011 -4.227414 1.848432 H -0.241151 -3.358039 0.359243 Methylamine-30water-NPT-pos-1_02436 FINAL SINGLE POINT ENERGY -95.742133078989 Magnitude (Debye) : 1.48346 N 0.510001 -2.143405 1.988909 H 0.710778 -1.329481 1.407167 H -0.463450 -1.923209 2.235680 C 0.495648 -3.344327 1.191805 H 1.480051 -3.394774 0.697954 H 0.481176 -4.221384 1.857282 H -0.242789 -3.366254 0.363254 Methylamine-30water-NPT-pos-1_02437 FINAL SINGLE POINT ENERGY -95.742314070826 Magnitude (Debye) : 1.46569 N 0.508484 -2.137859 1.985446 H 0.719832 -1.320775 1.412282 H -0.465785 -1.923466 2.237868 C 0.498840 -3.349333 1.192984 H 1.505674 -3.401989 0.693511 H 0.483204 -4.211143 1.862775 H -0.245043 -3.375129 0.373719 Methylamine-30water-NPT-pos-1_02438 FINAL SINGLE POINT ENERGY -95.742677526426 Magnitude (Debye) : 1.44465 N 0.506342 -2.131927 1.982181 H 0.733122 -1.316931 1.416535 H -0.464075 -1.927918 2.242868 C 0.503347 -3.354404 1.193271 H 1.524135 -3.409497 0.691636 H 0.479359 -4.198903 1.866435 H -0.247627 -3.384653 0.389642 Methylamine-30water-NPT-pos-1_02439 FINAL SINGLE POINT ENERGY -95.743411734677 Magnitude (Debye) : 1.41954 N 0.503721 -2.125806 1.979093 H 0.749725 -1.317533 1.419349 H -0.459203 -1.935747 2.250062 C 0.509393 -3.359172 1.192628 H 1.532000 -3.417030 0.693670 H 0.470200 -4.187554 1.870456 H -0.250908 -3.394736 0.409107 Methylamine-30water-NPT-pos-1_02440 FINAL SINGLE POINT ENERGY -95.744383257706 Magnitude (Debye) : 1.39013 N 0.500863 -2.119773 1.976158 H 0.768633 -1.321437 1.420058 H -0.453215 -1.945679 2.259112 C 0.516986 -3.363330 1.191194 H 1.528644 -3.424528 0.699677 H 0.456510 -4.179636 1.876916 H -0.255681 -3.405225 0.429695 Methylamine-30water-NPT-pos-1_02441 FINAL SINGLE POINT ENERGY -95.745047568647 Magnitude (Debye) : 1.35736 N 0.498051 -2.114136 1.973334 H 0.788773 -1.327177 1.418186 H -0.448537 -1.956235 2.269835 C 0.525869 -3.366716 1.189299 H 1.516342 -3.432135 0.708430 H 0.439288 -4.176215 1.886807 H -0.262685 -3.415907 0.449096 Methylamine-30water-NPT-pos-1_02442 FINAL SINGLE POINT ENERGY -95.744612510625 Magnitude (Debye) : 1.32287 N 0.495539 -2.109174 1.970574 H 0.808952 -1.333457 1.413706 H -0.446878 -1.966024 2.281897 C 0.535460 -3.369330 1.187440 H 1.500204 -3.440201 0.717456 H 0.419809 -4.176392 1.899484 H -0.272021 -3.426489 0.465722 Methylamine-30water-NPT-pos-1_02443 FINAL SINGLE POINT ENERGY -95.742872877029 Magnitude (Debye) : 1.28840 N 0.493495 -2.105088 1.967841 H 0.827816 -1.339513 1.407160 H -0.448349 -1.973970 2.294498 C 0.544880 -3.371293 1.186196 H 1.487405 -3.449264 0.723385 H 0.399658 -4.177834 1.912960 H -0.282772 -3.436596 0.479008 Methylamine-30water-NPT-pos-1_02444 FINAL SINGLE POINT ENERGY -95.740852236723 Magnitude (Debye) : 1.25592 N 0.491987 -2.101997 1.965121 H 0.843908 -1.345139 1.399539 H -0.451421 -1.979395 2.306313 C 0.553173 -3.372773 1.186075 H 1.484778 -3.459892 0.723081 H 0.380626 -4.177908 1.924814 H -0.293104 -3.445772 0.489221 Methylamine-30water-NPT-pos-1_02445 FINAL SINGLE POINT ENERGY -95.739698752279 Magnitude (Debye) : 1.22819 N 0.491023 -2.099947 1.962418 H 0.855861 -1.350428 1.391965 H -0.453748 -1.981961 2.315771 C 0.559682 -3.373915 1.187331 H 1.495069 -3.472315 0.715446 H 0.364479 -4.174683 1.933096 H -0.300790 -3.453526 0.496966 Methylamine-30water-NPT-pos-1_02446 FINAL SINGLE POINT ENERGY -95.739277818008 Magnitude (Debye) : 1.20860 N 0.490603 -2.098930 1.959730 H 0.862642 -1.355417 1.385312 H -0.453310 -1.981575 2.321500 C 0.564302 -3.374823 1.189869 H 1.514971 -3.486088 0.702438 H 0.352687 -4.167488 1.936907 H -0.303870 -3.459382 0.502707 Methylamine-30water-NPT-pos-1_02447 FINAL SINGLE POINT ENERGY -95.738941372522 Magnitude (Debye) : 1.20011 N 0.490767 -2.098915 1.957046 H 0.863745 -1.359822 1.379936 H -0.449261 -1.978309 2.322730 C 0.567368 -3.375541 1.193334 H 1.537273 -3.500146 0.688091 H 0.346198 -4.157078 1.936639 H -0.301170 -3.462969 0.506504 Methylamine-30water-NPT-pos-1_02448 FINAL SINGLE POINT ENERGY -95.738661494239 Magnitude (Debye) : 1.20396 N 0.491602 -2.099860 1.954349 H 0.859278 -1.362990 1.375607 H -0.442269 -1.972356 2.319497 C 0.569384 -3.376050 1.197280 H 1.554687 -3.513205 0.676626 H 0.345302 -4.145523 1.933932 H -0.292556 -3.464097 0.507963 Methylamine-30water-NPT-pos-1_02449 FINAL SINGLE POINT ENERGY -95.738912263077 Magnitude (Debye) : 1.21894 N 0.493237 -2.101726 1.951624 H 0.849895 -1.364056 1.371643 H -0.434295 -1.964009 2.312599 C 0.570824 -3.376280 1.201304 H 1.562246 -3.524130 0.671176 H 0.349628 -4.135763 1.931289 H -0.278938 -3.462804 0.506346 Methylamine-30water-NPT-pos-1_02450 FINAL SINGLE POINT ENERGY -95.740114567312 Magnitude (Debye) : 1.24177 N 0.495802 -2.104446 1.948862 H 0.836598 -1.362288 1.367204 H -0.427843 -1.953683 2.303266 C 0.572039 -3.376142 1.205117 H 1.558054 -3.532125 0.673328 H 0.358324 -4.130756 1.931287 H -0.262016 -3.459363 0.500802 Methylamine-30water-NPT-pos-1_02451 FINAL SINGLE POINT ENERGY -95.742108385897 Magnitude (Debye) : 1.26823 N 0.499364 -2.107898 1.946081 H 0.820468 -1.357514 1.361657 H -0.424829 -1.942011 2.292652 C 0.573181 -3.375599 1.208603 H 1.543346 -3.536830 0.683031 H 0.370345 -4.132348 1.935488 H -0.243841 -3.454245 0.490724 Methylamine-30water-NPT-pos-1_02452 FINAL SINGLE POINT ENERGY -95.743895847294 Magnitude (Debye) : 1.29465 N 0.503874 -2.111872 1.943333 H 0.802472 -1.350434 1.354849 H -0.425604 -1.929955 2.281409 C 0.574152 -3.374723 1.211849 H 1.522388 -3.538399 0.698591 H 0.384698 -4.140411 1.943623 H -0.226278 -3.448045 0.476140 Methylamine-30water-NPT-pos-1_02453 FINAL SINGLE POINT ENERGY -95.744374459487 Magnitude (Debye) : 1.31884 N 0.509149 -2.116080 1.940709 H 0.783458 -1.342598 1.347139 H -0.428766 -1.918851 2.269638 C 0.574593 -3.373705 1.215109 H 1.502067 -3.537530 0.716832 H 0.400463 -4.152870 1.953650 H -0.210553 -3.441399 0.457984 Methylamine-30water-NPT-pos-1_02454 FINAL SINGLE POINT ENERGY -95.743687621796 Magnitude (Debye) : 1.34042 N 0.514917 -2.120186 1.938311 H 0.764272 -1.336013 1.339157 H -0.431921 -1.910229 2.257224 C 0.574003 -3.372789 1.218675 H 1.490391 -3.535280 0.733854 H 0.416668 -4.166610 1.962670 H -0.197063 -3.434890 0.438059 Methylamine-30water-NPT-pos-1_02455 FINAL SINGLE POINT ENERGY -95.743130124687 Magnitude (Debye) : 1.36042 N 0.520886 -2.123867 1.936227 H 0.745893 -1.332541 1.331436 H -0.432822 -1.905500 2.244260 C 0.572019 -3.372216 1.222689 H 1.493288 -3.532528 0.746673 H 0.432222 -4.178615 1.968036 H -0.185493 -3.428999 0.418684 Methylamine-30water-NPT-pos-1_02456 FINAL SINGLE POINT ENERGY -95.743234033840 Magnitude (Debye) : 1.38070 N 0.526809 -2.126862 1.934513 H 0.729447 -1.333366 1.324105 H -0.430279 -1.905638 2.231309 C 0.568725 -3.372200 1.226993 H 1.511196 -3.529377 0.754919 H 0.445967 -4.186808 1.968112 H -0.175134 -3.424090 0.402159 Methylamine-30water-NPT-pos-1_02457 FINAL SINGLE POINT ENERGY -95.743254517615 Magnitude (Debye) : 1.40298 N 0.532526 -2.129025 1.933197 H 0.716109 -1.338694 1.316759 H -0.424553 -1.910977 2.219452 C 0.564689 -3.372901 1.231164 H 1.538822 -3.525184 0.760799 H 0.456788 -4.190483 1.962608 H -0.165267 -3.420434 0.390266 Methylamine-30water-NPT-pos-1_02458 FINAL SINGLE POINT ENERGY -95.742615189314 Magnitude (Debye) : 1.42752 N 0.537974 -2.130335 1.932287 H 0.706928 -1.347752 1.308551 H -0.417229 -1.921155 2.210137 C 0.560719 -3.374368 1.234695 H 1.568321 -3.519191 0.767385 H 0.463721 -4.190427 1.952615 H -0.155495 -3.418220 0.383922 Methylamine-30water-NPT-pos-1_02459 FINAL SINGLE POINT ENERGY -95.741649060733 Magnitude (Debye) : 1.45220 N 0.543156 -2.130880 1.931774 H 0.702629 -1.359099 1.298490 H -0.410600 -1.935219 2.204864 C 0.557592 -3.376509 1.237160 H 1.592618 -3.511075 0.777039 H 0.466006 -4.188720 1.940379 H -0.145953 -3.417540 0.382998 Methylamine-30water-NPT-pos-1_02460 FINAL SINGLE POINT ENERGY -95.741109063053 Magnitude (Debye) : 1.47313 N 0.548092 -2.130805 1.931647 H 0.703441 -1.371168 1.285886 H -0.406644 -1.951867 2.204770 C 0.555920 -3.379114 1.238297 H 1.607024 -3.501110 0.790824 H 0.463138 -4.188162 1.928759 H -0.137346 -3.418366 0.386351 Methylamine-30water-NPT-pos-1_02461 FINAL SINGLE POINT ENERGY -95.741469740994 Magnitude (Debye) : 1.48670 N 0.552753 -2.130252 1.931889 H 0.708993 -1.382862 1.270796 H -0.405997 -1.969724 2.210237 C 0.556089 -3.381955 1.238055 H 1.609629 -3.490112 0.808524 H 0.454900 -4.191235 1.920330 H -0.130816 -3.420546 0.392072 Methylamine-30water-NPT-pos-1_02462 FINAL SINGLE POINT ENERGY -95.742425030274 Magnitude (Debye) : 1.49138 N 0.557037 -2.129332 1.932486 H 0.718337 -1.393884 1.254242 H -0.407522 -1.987510 2.220735 C 0.558222 -3.384894 1.236620 H 1.601343 -3.479315 0.828799 H 0.441430 -4.198901 1.916375 H -0.127607 -3.423815 0.397991 Methylamine-30water-NPT-pos-1_02463 FINAL SINGLE POINT ENERGY -95.742989985548 Magnitude (Debye) : 1.48791 N 0.560792 -2.128123 1.933417 H 0.730119 -1.404592 1.238007 H -0.408815 -2.004055 2.234994 C 0.562121 -3.387936 1.234385 H 1.585923 -3.470241 0.849325 H 0.423304 -4.209985 1.916394 H -0.128580 -3.427817 0.402354 Methylamine-30water-NPT-pos-1_02464 FINAL SINGLE POINT ENERGY -95.742425727613 Magnitude (Debye) : 1.47808 N 0.563884 -2.126704 1.934641 H 0.742822 -1.415508 1.224113 H -0.407305 -2.018265 2.251402 C 0.567230 -3.391184 1.231860 H 1.569776 -3.464528 0.867001 H 0.401574 -4.221638 1.918484 H -0.133724 -3.432111 0.404398 Methylamine-30water-NPT-pos-1_02465 FINAL SINGLE POINT ENERGY -95.741180217440 Magnitude (Debye) : 1.46362 N 0.566260 -2.125179 1.936096 H 0.755016 -1.426798 1.214227 H -0.401299 -2.029125 2.268446 C 0.572719 -3.394749 1.229531 H 1.560670 -3.463679 0.878521 H 0.377690 -4.230543 1.920295 H -0.141955 -3.436201 0.404514 Methylamine-30water-NPT-pos-1_02466 FINAL SINGLE POINT ENERGY -95.740564952064 Magnitude (Debye) : 1.44632 N 0.567986 -2.123703 1.937702 H 0.765562 -1.437957 1.209244 H -0.390584 -2.035783 2.285065 C 0.577785 -3.398682 1.227735 H 1.564546 -3.468750 0.881558 H 0.353317 -4.234082 1.919925 H -0.151334 -3.439579 0.403863 Methylamine-30water-NPT-pos-1_02467 FINAL SINGLE POINT ENERGY -95.740932990793 Magnitude (Debye) : 1.42873 N 0.569250 -2.122478 1.939370 H 0.773738 -1.447757 1.209112 H -0.376515 -2.037624 2.300837 C 0.582018 -3.402944 1.226557 H 1.581808 -3.480063 0.876019 H 0.330092 -4.231048 1.916459 H -0.159591 -3.441781 0.403725 Methylamine-30water-NPT-pos-1_02468 FINAL SINGLE POINT ENERGY -95.741308076151 Magnitude (Debye) : 1.41381 N 0.570323 -2.121739 1.941006 H 0.779282 -1.454467 1.212955 H -0.361606 -2.034355 2.315954 C 0.585522 -3.407409 1.225844 H 1.606814 -3.497122 0.864172 H 0.309362 -4.221908 1.910180 H -0.164711 -3.442430 0.404940 Methylamine-30water-NPT-pos-1_02469 FINAL SINGLE POINT ENERGY -95.741038595858 Magnitude (Debye) : 1.40341 N 0.571500 -2.121712 1.942534 H 0.782322 -1.456289 1.219440 H -0.348634 -2.026063 2.330928 C 0.588694 -3.411868 1.225315 H 1.631241 -3.518794 0.849468 H 0.291951 -4.208727 1.902542 H -0.165363 -3.441266 0.407633 Methylamine-30water-NPT-pos-1_02470 FINAL SINGLE POINT ENERGY -95.740573810307 Magnitude (Debye) : 1.39727 N 0.573008 -2.122560 1.943913 H 0.783210 -1.451969 1.227368 H -0.339458 -2.013280 2.346064 C 0.591958 -3.416059 1.224674 H 1.647761 -3.543617 0.835248 H 0.278041 -4.194719 1.895859 H -0.161117 -3.438162 0.411183 Methylamine-30water-NPT-pos-1_02471 FINAL SINGLE POINT ENERGY -95.740702886333 Magnitude (Debye) : 1.39324 N 0.574955 -2.124331 1.945137 H 0.782317 -1.441371 1.236227 H -0.334149 -1.997038 2.360995 C 0.595614 -3.419724 1.223703 H 1.651842 -3.570076 0.824047 H 0.267293 -4.183346 1.892607 H -0.152469 -3.433138 0.414374 Methylamine-30water-NPT-pos-1_02472 FINAL SINGLE POINT ENERGY -95.741670776916 Magnitude (Debye) : 1.38858 N 0.577326 -2.126937 1.946225 H 0.779937 -1.425705 1.246375 H -0.331036 -1.978869 2.374607 C 0.599769 -3.422686 1.222331 H 1.642186 -3.596812 0.817353 H 0.259224 -4.177101 1.894430 H -0.140683 -3.426363 0.415680 Methylamine-30water-NPT-pos-1_02473 FINAL SINGLE POINT ENERGY -95.742918776713 Magnitude (Debye) : 1.38107 N 0.580046 -2.130171 1.947203 H 0.776340 -1.407250 1.258722 H -0.327656 -1.960652 2.385455 C 0.604275 -3.424897 1.220679 H 1.620732 -3.622807 0.815503 H 0.253641 -4.176533 1.901285 H -0.127472 -3.418155 0.413668 Methylamine-30water-NPT-pos-1_02474 FINAL SINGLE POINT ENERGY -95.743478575138 Magnitude (Debye) : 1.36964 N 0.583044 -2.133771 1.948093 H 0.771918 -1.388687 1.274112 H -0.321932 -1.944357 2.392366 C 0.608701 -3.426419 1.219045 H 1.592582 -3.647601 0.817597 H 0.250762 -4.180192 1.911362 H -0.114545 -3.408948 0.407455 Methylamine-30water-NPT-pos-1_02475 FINAL SINGLE POINT ENERGY -95.742908231324 Magnitude (Debye) : 1.35441 N 0.586307 -2.137495 1.948908 H 0.767306 -1.372364 1.292768 H -0.313019 -1.931749 2.394924 C 0.612368 -3.427343 1.217817 H 1.565436 -3.671446 0.821584 H 0.250943 -4.185486 1.921845 H -0.103151 -3.399264 0.397080 Methylamine-30water-NPT-pos-1_02476 FINAL SINGLE POINT ENERGY -95.741958735962 Magnitude (Debye) : 1.33664 N 0.589890 -2.141177 1.949657 H 0.763418 -1.359740 1.314016 H -0.301618 -1.924145 2.393669 C 0.614528 -3.427716 1.217330 H 1.547641 -3.695118 0.824910 H 0.254267 -4.189812 1.929962 H -0.093796 -3.389668 0.383588 Methylamine-30water-NPT-pos-1_02477 FINAL SINGLE POINT ENERGY -95.741741489326 Magnitude (Debye) : 1.31875 N 0.593907 -2.144758 1.950350 H 0.761383 -1.351135 1.336314 H -0.289802 -1.922269 2.390010 C 0.614691 -3.427554 1.217708 H 1.544558 -3.719041 0.825937 H 0.260295 -4.191393 1.933793 H -0.086243 -3.380730 0.368776 Methylamine-30water-NPT-pos-1_02478 FINAL SINGLE POINT ENERGY -95.742141458577 Magnitude (Debye) : 1.30386 N 0.598496 -2.148279 1.951012 H 0.762409 -1.345815 1.357568 H -0.280357 -1.926276 2.385820 C 0.612904 -3.426912 1.218764 H 1.555574 -3.742204 0.825162 H 0.268020 -4.189707 1.932665 H -0.079758 -3.372982 0.354715 Methylamine-30water-NPT-pos-1_02479 FINAL SINGLE POINT ENERGY -95.742284477764 Magnitude (Debye) : 1.29447 N 0.603751 -2.151843 1.951702 H 0.767562 -1.342467 1.375662 H -0.275679 -1.935923 2.382774 C 0.609702 -3.425898 1.220058 H 1.574930 -3.762099 0.824870 H 0.275963 -4.185566 1.927217 H -0.073480 -3.366860 0.343255 Methylamine-30water-NPT-pos-1_02480 FINAL SINGLE POINT ENERGY -95.742004327086 Magnitude (Debye) : 1.29108 N 0.609656 -2.155544 1.952526 H 0.777513 -1.339955 1.389078 H -0.276604 -1.950792 2.381652 C 0.605826 -3.424615 1.221072 H 1.595275 -3.775798 0.827639 H 0.282353 -4.180886 1.919164 H -0.066775 -3.362646 0.335632 Methylamine-30water-NPT-pos-1_02481 FINAL SINGLE POINT ENERGY -95.741827953414 Magnitude (Debye) : 1.29151 N 0.616062 -2.159405 1.953617 H 0.792329 -1.338026 1.397365 H -0.281860 -1.970351 2.382038 C 0.601972 -3.423117 1.221365 H 1.610560 -3.781042 0.835211 H 0.285425 -4.178073 1.910734 H -0.059489 -3.360413 0.332216 Methylamine-30water-NPT-pos-1_02482 FINAL SINGLE POINT ENERGY -95.742250212688 Magnitude (Debye) : 1.29224 N 0.622726 -2.163371 1.955096 H 0.811408 -1.337525 1.401182 H -0.288596 -1.993809 2.382634 C 0.598674 -3.421431 1.220687 H 1.617191 -3.776756 0.848150 H 0.283829 -4.179062 1.903811 H -0.052060 -3.360001 0.332414 Methylamine-30water-NPT-pos-1_02483 FINAL SINGLE POINT ENERGY -95.743232874835 Magnitude (Debye) : 1.29087 N 0.629395 -2.167349 1.957045 H 0.833611 -1.339958 1.401922 H -0.293607 -2.019906 2.381954 C 0.596250 -3.419624 1.219047 H 1.614267 -3.763187 0.865888 H 0.277010 -4.184374 1.899100 H -0.045482 -3.361039 0.334764 Methylamine-30water-NPT-pos-1_02484 FINAL SINGLE POINT ENERGY -95.744144840897 Magnitude (Debye) : 1.28739 N 0.635876 -2.171273 1.959495 H 0.857521 -1.346722 1.401138 H -0.294522 -2.046862 2.378966 C 0.594766 -3.417819 1.216712 H 1.603608 -3.741894 0.886841 H 0.265357 -4.192767 1.895850 H -0.041057 -3.362999 0.337277 Methylamine-30water-NPT-pos-1_02485 FINAL SINGLE POINT ENERGY -95.744176607022 Magnitude (Debye) : 1.28331 N 0.642066 -2.175139 1.962424 H 0.881735 -1.358423 1.400053 H -0.290530 -2.072480 2.373465 C 0.594017 -3.416155 1.214109 H 1.589703 -3.715642 0.908553 H 0.250039 -4.201765 1.892314 H -0.039962 -3.365264 0.338031 Methylamine-30water-NPT-pos-1_02486 FINAL SINGLE POINT ENERGY -95.743087896368 Magnitude (Debye) : 1.27988 N 0.647952 -2.179016 1.965775 H 0.905139 -1.374542 1.399287 H -0.282584 -2.094394 2.366148 C 0.593550 -3.414721 1.211672 H 1.579100 -3.688025 0.928021 H 0.232641 -4.208668 1.886590 H -0.042706 -3.367200 0.335858 Methylamine-30water-NPT-pos-1_02487 FINAL SINGLE POINT ENERGY -95.741640655629 Magnitude (Debye) : 1.27750 N 0.653598 -2.183037 1.969476 H 0.927081 -1.393500 1.398816 H -0.273107 -2.110360 2.358417 C 0.592826 -3.413556 1.209691 H 1.578356 -3.662632 0.942404 H 0.214794 -4.211486 1.877343 H -0.048775 -3.368211 0.330764 Methylamine-30water-NPT-pos-1_02488 FINAL SINGLE POINT ENERGY -95.740740970471 Magnitude (Debye) : 1.27685 N 0.659096 -2.187361 1.973466 H 0.947399 -1.413066 1.398155 H -0.265167 -2.118542 2.351903 C 0.591510 -3.412694 1.208205 H 1.590561 -3.641951 0.950026 H 0.197875 -4.209505 1.864199 H -0.056655 -3.367765 0.323833 Methylamine-30water-NPT-pos-1_02489 FINAL SINGLE POINT ENERGY -95.740287446956 Magnitude (Debye) : 1.27988 N 0.664498 -2.192133 1.977714 H 0.966268 -1.431017 1.396734 H -0.261161 -2.117729 2.347806 C 0.589703 -3.412177 1.206994 H 1.613018 -3.626844 0.950905 H 0.182781 -4.203480 1.847850 H -0.064276 -3.365389 0.316687 Methylamine-30water-NPT-pos-1_02490 FINAL SINGLE POINT ENERGY -95.739715282785 Magnitude (Debye) : 1.28884 N 0.669762 -2.197411 1.982213 H 0.983912 -1.445843 1.394362 H -0.261564 -2.107479 2.346335 C 0.587864 -3.412010 1.205680 H 1.638693 -3.617021 0.946333 H 0.169805 -4.195489 1.829909 H -0.069601 -3.360665 0.310844 Methylamine-30water-NPT-pos-1_02491 FINAL SINGLE POINT ENERGY -95.739039002004 Magnitude (Debye) : 1.30435 N 0.674744 -2.203139 1.986965 H 1.000341 -1.457189 1.391546 H -0.264599 -2.088201 2.346620 C 0.586545 -3.412120 1.203868 H 1.659819 -3.611828 0.938024 H 0.158678 -4.188443 1.812532 H -0.071139 -3.353238 0.307242 Methylamine-30water-NPT-pos-1_02492 FINAL SINGLE POINT ENERGY -95.738892929641 Magnitude (Debye) : 1.32492 N 0.679262 -2.209141 1.991950 H 1.015296 -1.465791 1.389442 H -0.267084 -2.061155 2.347156 C 0.586173 -3.412388 1.201268 H 1.670555 -3.610691 0.927536 H 0.148884 -4.185196 1.797747 H -0.068241 -3.342843 0.306025 Methylamine-30water-NPT-pos-1_02493 FINAL SINGLE POINT ENERGY -95.739834673909 Magnitude (Debye) : 1.34817 N 0.683178 -2.215172 1.997121 H 1.028436 -1.472970 1.389458 H -0.265840 -2.028296 2.346437 C 0.586948 -3.412729 1.197782 H 1.668003 -3.613230 0.916028 H 0.140150 -4.187491 1.786686 H -0.061176 -3.329340 0.306534 Methylamine-30water-NPT-pos-1_02494 FINAL SINGLE POINT ENERGY -95.741686252842 Magnitude (Debye) : 1.37193 N 0.686446 -2.220977 2.002402 H 1.039639 -1.479991 1.392744 H -0.258827 -1.991994 2.343432 C 0.588790 -3.413138 1.193528 H 1.652394 -3.619275 0.904160 H 0.132833 -4.195231 1.779097 H -0.051044 -3.312720 0.307489 Methylamine-30water-NPT-pos-1_02495 FINAL SINGLE POINT ENERGY -95.743498461831 Magnitude (Debye) : 1.39427 N 0.689121 -2.226352 2.007706 H 1.049253 -1.487581 1.399797 H -0.245719 -1.954688 2.337819 C 0.591347 -3.413685 1.188803 H 1.627054 -3.628901 0.891999 H 0.127846 -4.206611 1.773502 H -0.039511 -3.293116 0.307341 Methylamine-30water-NPT-pos-1_02496 FINAL SINGLE POINT ENERGY -95.744295323817 Magnitude (Debye) : 1.41307 N 0.691355 -2.231187 2.012950 H 1.058225 -1.495730 1.410305 H -0.227979 -1.918570 2.329990 C 0.594022 -3.414443 1.183993 H 1.598116 -3.642474 0.878947 H 0.126186 -4.218962 1.767863 H -0.028394 -3.270834 0.304764 Methylamine-30water-NPT-pos-1_02497 FINAL SINGLE POINT ENERGY -95.744017072594 Magnitude (Debye) : 1.42617 N 0.693365 -2.235485 2.018066 H 1.068052 -1.503778 1.423256 H -0.208510 -1.885353 2.320882 C 0.596088 -3.415422 1.179453 H 1.573317 -3.660559 0.863882 H 0.128380 -4.229765 1.760337 H -0.019151 -3.246398 0.299175 Methylamine-30water-NPT-pos-1_02498 FINAL SINGLE POINT ENERGY -95.743561354713 Magnitude (Debye) : 1.43244 N 0.695386 -2.239334 2.023002 H 1.080525 -1.510779 1.437296 H -0.190846 -1.856226 2.311621 C 0.596920 -3.416551 1.175377 H 1.559202 -3.683427 0.845810 H 0.134148 -4.237389 1.749790 H -0.012488 -3.220608 0.291036 Methylamine-30water-NPT-pos-1_02499 FINAL SINGLE POINT ENERGY -95.743461568511 Magnitude (Debye) : 1.43274 N 0.697613 -2.242845 2.027715 H 1.097275 -1.516052 1.451272 H -0.177993 -1.832055 2.303077 C 0.596283 -3.417711 1.171692 H 1.557766 -3.710198 0.824911 H 0.142334 -4.241466 1.736043 H -0.008251 -3.194552 0.281750 Methylamine-30water-NPT-pos-1_02500 FINAL SINGLE POINT ENERGY -95.743165453443 Magnitude (Debye) : 1.42954 N 0.700160 -2.246081 2.032156 H 1.119238 -1.519697 1.464719 H -0.171405 -1.813717 2.295522 C 0.594422 -3.418787 1.168063 H 1.565572 -3.738416 0.803002 H 0.151069 -4.242923 1.719871 H -0.005677 -3.169508 0.273190 Methylamine-30water-NPT-pos-1_02501 FINAL SINGLE POINT ENERGY -95.742208813621 Magnitude (Debye) : 1.42548 N 0.703057 -2.249019 2.036270 H 1.146297 -1.522740 1.478037 H -0.170663 -1.802252 2.288551 C 0.591876 -3.419667 1.164020 H 1.576294 -3.764661 0.782817 H 0.158098 -4.243665 1.702772 H -0.003823 -3.146760 0.267094 Methylamine-30water-NPT-pos-1_02502 FINAL SINGLE POINT ENERGY -95.741078284610 Magnitude (Debye) : 1.42214 N 0.706278 -2.251585 2.039992 H 1.177294 -1.526788 1.492225 H -0.173986 -1.798631 2.281335 C 0.589209 -3.420232 1.159149 H 1.583927 -3.785651 0.766877 H 0.161268 -4.245833 1.686461 H -0.001983 -3.127380 0.264550 Methylamine-30water-NPT-pos-1_02503 FINAL SINGLE POINT ENERGY -95.740671550357 Magnitude (Debye) : 1.41982 N 0.709782 -2.253725 2.043258 H 1.210391 -1.533380 1.508358 H -0.179155 -1.803317 2.272979 C 0.586848 -3.420393 1.153228 H 1.584518 -3.799011 0.756810 H 0.159107 -4.250772 1.672205 H 0.000045 -3.112031 0.265697 Methylamine-30water-NPT-pos-1_02504 FINAL SINGLE POINT ENERGY -95.741340818970 Magnitude (Debye) : 1.41805 N 0.713535 -2.255459 2.046006 H 1.243589 -1.543397 1.527113 H -0.184334 -1.815901 2.262830 C 0.585010 -3.420137 1.146294 H 1.576612 -3.803599 0.753141 H 0.151230 -4.258188 1.660302 H 0.001856 -3.100850 0.269644 Methylamine-30water-NPT-pos-1_02505 FINAL SINGLE POINT ENERGY -95.742511532727 Magnitude (Debye) : 1.41598 N 0.717502 -2.256922 2.048196 H 1.275240 -1.556744 1.548513 H -0.188554 -1.834986 2.250648 C 0.583699 -3.419537 1.138628 H 1.561265 -3.799609 0.755284 H 0.138368 -4.266120 1.650057 H 0.002508 -3.093433 0.274638 Methylamine-30water-NPT-pos-1_02506 FINAL SINGLE POINT ENERGY -95.743172693182 Magnitude (Debye) : 1.41223 N 0.721636 -2.258362 2.049811 H 1.304397 -1.572340 1.571900 H -0.191816 -1.858330 2.236636 C 0.582705 -3.418687 1.130676 H 1.541993 -3.788582 0.761579 H 0.121989 -4.271737 1.640241 H 0.000788 -3.088962 0.278478 Methylamine-30water-NPT-pos-1_02507 FINAL SINGLE POINT ENERGY -95.742728658016 Magnitude (Debye) : 1.40482 N 0.725858 -2.260101 2.050860 H 1.330910 -1.588381 1.596095 H -0.194836 -1.883202 2.221334 C 0.581630 -3.417614 1.122930 H 1.524464 -3.773262 0.769437 H 0.103789 -4.272428 1.629682 H -0.004327 -3.086455 0.279169 Methylamine-30water-NPT-pos-1_02508 FINAL SINGLE POINT ENERGY -95.741667022531 Magnitude (Debye) : 1.39196 N 0.730040 -2.262467 2.051373 H 1.355213 -1.602834 1.619726 H -0.198474 -1.906855 2.205441 C 0.579974 -3.416237 1.115784 H 1.515224 -3.756994 0.775866 H 0.085271 -4.266636 1.617707 H -0.013137 -3.085078 0.275598 Methylamine-30water-NPT-pos-1_02509 FINAL SINGLE POINT ENERGY -95.740988893377 Magnitude (Debye) : 1.37346 N 0.734003 -2.265718 2.051379 H 1.377792 -1.614069 1.641614 H -0.203051 -1.926958 2.189634 C 0.577352 -3.414408 1.109404 H 1.518910 -3.742558 0.778536 H 0.067486 -4.254276 1.604346 H -0.024876 -3.084351 0.267890 Methylamine-30water-NPT-pos-1_02510 FINAL SINGLE POINT ENERGY -95.740749063617 Magnitude (Debye) : 1.35176 N 0.737553 -2.269981 2.050892 H 1.398554 -1.621390 1.661070 H -0.207948 -1.941853 2.174461 C 0.573753 -3.411998 1.103659 H 1.535246 -3.731039 0.776834 H 0.050902 -4.236793 1.590360 H -0.037804 -3.084137 0.257242 Methylamine-30water-NPT-pos-1_02511 FINAL SINGLE POINT ENERGY -95.740106642558 Magnitude (Debye) : 1.33158 N 0.740524 -2.275241 2.049902 H 1.416526 -1.625193 1.677930 H -0.211748 -1.950553 2.160345 C 0.569594 -3.408935 1.098178 H 1.558803 -3.721849 0.771899 H 0.035392 -4.216891 1.577094 H -0.049690 -3.084446 0.245353 Methylamine-30water-NPT-pos-1_02512 FINAL SINGLE POINT ENERGY -95.738882205235 Magnitude (Debye) : 1.31824 N 0.742805 -2.281370 2.048392 H 1.430120 -1.626656 1.692338 H -0.212802 -1.952612 2.147647 C 0.565499 -3.405175 1.092519 H 1.581884 -3.713756 0.765620 H 0.020443 -4.197861 1.566113 H -0.058425 -3.085212 0.233815 Methylamine-30water-NPT-pos-1_02513 FINAL SINGLE POINT ENERGY -95.737965747037 Magnitude (Debye) : 1.31564 N 0.744342 -2.288171 2.046348 H 1.437807 -1.627165 1.704437 H -0.209878 -1.947983 2.136709 C 0.562033 -3.400709 1.086327 H 1.597689 -3.705833 0.759665 H 0.005621 -4.182560 1.558645 H -0.062502 -3.086157 0.223681 Methylamine-30water-NPT-pos-1_02514 FINAL SINGLE POINT ENERGY -95.738257499856 Magnitude (Debye) : 1.32488 N 0.745121 -2.295430 2.043780 H 1.438819 -1.627781 1.714165 H -0.202589 -1.936941 2.127868 C 0.559531 -3.395607 1.079429 H 1.601954 -3.697815 0.755039 H -0.008856 -4.172424 1.555002 H -0.061280 -3.086763 0.215260 Methylamine-30water-NPT-pos-1_02515 FINAL SINGLE POINT ENERGY -95.739741180991 Magnitude (Debye) : 1.34415 N 0.745141 -2.302945 2.040730 H 1.433579 -1.628948 1.721198 H -0.191487 -1.920067 2.121434 C 0.558043 -3.390051 1.071859 H 1.593427 -3.690114 0.751997 H -0.021879 -4.167078 1.554344 H -0.055053 -3.086314 0.208101 Methylamine-30water-NPT-pos-1_02516 FINAL SINGLE POINT ENERGY -95.741547741870 Magnitude (Debye) : 1.36927 N 0.744393 -2.310540 2.037279 H 1.423743 -1.630460 1.725016 H -0.177836 -1.898291 2.117645 C 0.557344 -3.384296 1.063824 H 1.573929 -3.683760 0.750060 H -0.031762 -4.164796 1.554937 H -0.044947 -3.083982 0.201127 Methylamine-30water-NPT-pos-1_02517 FINAL SINGLE POINT ENERGY -95.742686581232 Magnitude (Debye) : 1.39479 N 0.742860 -2.318049 2.033542 H 1.411808 -1.631714 1.725050 H -0.163173 -1.872976 2.116619 C 0.556983 -3.378592 1.055631 H 1.548231 -3.680339 0.748048 H -0.036929 -4.163426 1.554725 H -0.032656 -3.078956 0.192928 Methylamine-30water-NPT-pos-1_02518 FINAL SINGLE POINT ENERGY -95.742906961675 Magnitude (Debye) : 1.41533 N 0.740533 -2.325290 2.029651 H 1.400396 -1.632181 1.720881 H -0.148831 -1.845951 2.118313 C 0.556354 -3.373113 1.047596 H 1.523365 -3.681822 0.744247 H -0.036550 -4.161235 1.551888 H -0.019992 -3.070606 0.182230 Methylamine-30water-NPT-pos-1_02519 FINAL SINGLE POINT ENERGY -95.742938426909 Magnitude (Debye) : 1.42735 N 0.737447 -2.332025 2.025731 H 1.391452 -1.631921 1.712456 H -0.135657 -1.819464 2.122485 C 0.554869 -3.367931 1.039932 H 1.506545 -3.689989 0.736963 H -0.030888 -4.157445 1.545240 H -0.008382 -3.058683 0.168419 Methylamine-30water-NPT-pos-1_02520 FINAL SINGLE POINT ENERGY -95.743385522242 Magnitude (Debye) : 1.43031 N 0.733719 -2.337960 2.021875 H 1.385744 -1.631836 1.700206 H -0.124046 -1.795948 2.128702 C 0.552219 -3.363071 1.032636 H 1.501784 -3.705376 0.725485 H -0.021361 -4.152455 1.534421 H 0.001518 -3.043469 0.151895 Methylamine-30water-NPT-pos-1_02521 FINAL SINGLE POINT ENERGY -95.743729012354 Magnitude (Debye) : 1.42667 N 0.729553 -2.342790 2.018142 H 1.382905 -1.633415 1.684991 H -0.114203 -1.777647 2.136383 C 0.548554 -3.358572 1.025441 H 1.507640 -3.726401 0.710756 H -0.010346 -4.147774 1.519899 H 0.009868 -3.025795 0.134029 Methylamine-30water-NPT-pos-1_02522 FINAL SINGLE POINT ENERGY -95.743231240851 Magnitude (Debye) : 1.42039 N 0.725217 -2.346260 2.014548 H 1.381901 -1.638130 1.667921 H -0.106460 -1.766205 2.144882 C 0.544372 -3.354501 1.017907 H 1.518508 -3.749670 0.694981 H -0.000717 -4.145588 1.502725 H 0.017348 -3.006867 0.116751 Methylamine-30water-NPT-pos-1_02523 FINAL SINGLE POINT ENERGY -95.742194805204 Magnitude (Debye) : 1.41478 N 0.720995 -2.348241 2.011074 H 1.381598 -1.646836 1.650151 H -0.101461 -1.762368 2.153597 C 0.540242 -3.350930 1.009600 H 1.527936 -3.771238 0.680563 H 0.004838 -4.147928 1.484033 H 0.024723 -2.988001 0.101938 Methylamine-30water-NPT-pos-1_02524 FINAL SINGLE POINT ENERGY -95.741538426489 Magnitude (Debye) : 1.41136 N 0.717141 -2.348763 2.007676 H 1.381195 -1.659406 1.632702 H -0.100151 -1.765914 2.162060 C 0.536571 -3.347949 1.000250 H 1.531050 -3.787749 0.669315 H 0.004573 -4.155622 1.464451 H 0.032474 -2.970336 0.090886 Methylamine-30water-NPT-pos-1_02525 FINAL SINGLE POINT ENERGY -95.741740245161 Magnitude (Debye) : 1.41010 N 0.713838 -2.348019 2.004297 H 1.380436 -1.674658 1.616346 H -0.103534 -1.775835 2.169978 C 0.533525 -3.345692 0.989830 H 1.525418 -3.797026 0.662171 H -0.001882 -4.167628 1.443763 H 0.040591 -2.954614 0.083967 Methylamine-30water-NPT-pos-1_02526 FINAL SINGLE POINT ENERGY -95.742497762433 Magnitude (Debye) : 1.41034 N 0.711171 -2.346325 2.000891 H 1.379588 -1.690533 1.601537 H -0.112245 -1.790739 2.177182 C 0.531037 -3.344326 0.978538 H 1.511154 -3.798288 0.659167 H -0.013654 -4.181249 1.421110 H 0.048543 -2.941054 0.080539 Methylamine-30water-NPT-pos-1_02527 FINAL SINGLE POINT ENERGY -95.743084625135 Magnitude (Debye) : 1.41114 N 0.709110 -2.344054 1.997432 H 1.379187 -1.704510 1.588443 H -0.126070 -1.809307 2.183514 C 0.528851 -3.343978 0.966735 H 1.490856 -3.792246 0.659468 H -0.029195 -4.193107 1.395541 H 0.055394 -2.929348 0.079080 Methylamine-30water-NPT-pos-1_02528 FINAL SINGLE POINT ENERGY -95.742921240463 Magnitude (Debye) : 1.41142 N 0.707530 -2.341567 1.993920 H 1.379598 -1.714195 1.577100 H -0.143686 -1.830567 2.188708 C 0.526564 -3.344647 0.954862 H 1.469465 -3.781079 0.661436 H -0.046893 -4.200233 1.366532 H 0.060057 -2.918800 0.077587 Methylamine-30water-NPT-pos-1_02529 FINAL SINGLE POINT ENERGY -95.742146993511 Magnitude (Debye) : 1.41032 N 0.706257 -2.339162 1.990361 H 1.380543 -1.717911 1.567644 H -0.162840 -1.853841 2.192384 C 0.523688 -3.346156 0.943341 H 1.453519 -3.768084 0.662874 H -0.065500 -4.200854 1.334264 H 0.061675 -2.908626 0.074171 Methylamine-30water-NPT-pos-1_02530 FINAL SINGLE POINT ENERGY -95.741607103258 Magnitude (Debye) : 1.40791 N 0.705140 -2.337065 1.986742 H 1.380876 -1.715034 1.560449 H -0.180966 -1.878488 2.194159 C 0.519806 -3.348183 0.932463 H 1.449046 -3.756608 0.661685 H -0.084351 -4.194747 1.299659 H 0.060016 -2.898309 0.067691 Methylamine-30water-NPT-pos-1_02531 FINAL SINGLE POINT ENERGY -95.741768614570 Magnitude (Debye) : 1.40570 N 0.704087 -2.335434 1.983019 H 1.378784 -1.705925 1.556051 H -0.195939 -1.903650 2.193809 C 0.514811 -3.350354 0.922284 H 1.458358 -3.748531 0.656801 H -0.103420 -4.183258 1.264253 H 0.055703 -2.887851 0.058114 Methylamine-30water-NPT-pos-1_02532 FINAL SINGLE POINT ENERGY -95.741938019732 Magnitude (Debye) : 1.40644 N 0.703074 -2.334390 1.979116 H 1.372338 -1.691577 1.554903 H -0.206641 -1.928158 2.191420 C 0.509056 -3.352333 0.912616 H 1.478243 -3.743536 0.648651 H -0.123238 -4.168990 1.229953 H 0.050102 -2.877771 0.046400 Methylamine-30water-NPT-pos-1_02533 FINAL SINGLE POINT ENERGY -95.741406862076 Magnitude (Debye) : 1.41310 N 0.702120 -2.334037 1.974946 H 1.360107 -1.673191 1.557129 H -0.213184 -1.950634 2.187449 C 0.503205 -3.353836 0.903137 H 1.501625 -3.739930 0.638663 H -0.144571 -4.155079 1.198677 H 0.044929 -2.868864 0.034023 Methylamine-30water-NPT-pos-1_02534 FINAL SINGLE POINT ENERGY -95.740489762201 Magnitude (Debye) : 1.42758 N 0.701251 -2.334475 1.970431 H 1.341560 -1.651838 1.562377 H -0.216748 -1.969740 2.182678 C 0.497942 -3.354632 0.893541 H 1.520919 -3.736015 0.628395 H -0.167809 -4.144105 1.171926 H 0.041777 -2.861873 0.022401 Methylamine-30water-NPT-pos-1_02535 FINAL SINGLE POINT ENERGY -95.740006421921 Magnitude (Debye) : 1.44985 N 0.700467 -2.335788 1.965532 H 1.317164 -1.628288 1.569820 H -0.219065 -1.984479 2.178073 C 0.493730 -3.354592 0.883647 H 1.530426 -3.730871 0.618985 H -0.192293 -4.137092 1.150470 H 0.041740 -2.857210 0.012450 Methylamine-30water-NPT-pos-1_02536 FINAL SINGLE POINT ENERGY -95.740336532254 Magnitude (Debye) : 1.47778 N 0.699720 -2.338021 1.960258 H 1.288160 -1.603043 1.578284 H -0.221692 -1.994497 2.174581 C 0.490733 -3.353712 0.873428 H 1.527274 -3.724529 0.610985 H -0.216101 -4.133236 1.134304 H 0.045224 -2.854795 0.004332 Methylamine-30water-NPT-pos-1_02537 FINAL SINGLE POINT ENERGY -95.741161191142 Magnitude (Debye) : 1.50770 N 0.698906 -2.341147 1.954673 H 1.256124 -1.576569 1.586493 H -0.225353 -2.000252 2.172937 C 0.488829 -3.352080 0.863004 H 1.511645 -3.717925 0.604348 H -0.236548 -4.130519 1.122892 H 0.051906 -2.854030 -0.002588 Methylamine-30water-NPT-pos-1_02538 FINAL SINGLE POINT ENERGY -95.741776629865 Magnitude (Debye) : 1.53536 N 0.697894 -2.345048 1.948882 H 1.222501 -1.549670 1.593346 H -0.229722 -2.002989 2.173572 C 0.487672 -3.349800 0.852601 H 1.486815 -3.712836 0.598432 H -0.251075 -4.126723 1.115477 H 0.060847 -2.853891 -0.009588 Methylamine-30water-NPT-pos-1_02539 FINAL SINGLE POINT ENERGY -95.741692173069 Magnitude (Debye) : 1.55693 N 0.696569 -2.349507 1.943003 H 1.188356 -1.523745 1.598095 H -0.233741 -2.004491 2.176639 C 0.486757 -3.346915 0.842513 H 1.458875 -3.711770 0.592044 H -0.258050 -4.120261 1.111333 H 0.070747 -2.853184 -0.018202 Methylamine-30water-NPT-pos-1_02540 FINAL SINGLE POINT ENERGY -95.741303355161 Magnitude (Debye) : 1.57002 N 0.694865 -2.354238 1.937144 H 1.154412 -1.500708 1.600336 H -0.236262 -2.006714 2.182121 C 0.485531 -3.343372 0.833018 H 1.435441 -3.717527 0.583702 H -0.257223 -4.110622 1.109905 H 0.080336 -2.850922 -0.029656 Methylamine-30water-NPT-pos-1_02541 FINAL SINGLE POINT ENERGY -95.741564820737 Magnitude (Debye) : 1.57453 N 0.692785 -2.358946 1.931383 H 1.121291 -1.482537 1.599868 H -0.236633 -2.011433 2.189950 C 0.483620 -3.339055 0.824280 H 1.422659 -3.732118 0.572321 H -0.249849 -4.098528 1.110887 H 0.088766 -2.846720 -0.044299 Methylamine-30water-NPT-pos-1_02542 FINAL SINGLE POINT ENERGY -95.742538331733 Magnitude (Debye) : 1.57278 N 0.690386 -2.363380 1.925763 H 1.089729 -1.470692 1.596542 H -0.235004 -2.020002 2.200085 C 0.481081 -3.333894 0.816259 H 1.421806 -3.755350 0.558050 H -0.238475 -4.085806 1.114224 H 0.095818 -2.840995 -0.061333 Methylamine-30water-NPT-pos-1_02543 FINAL SINGLE POINT ENERGY -95.743237247608 Magnitude (Debye) : 1.56813 N 0.687766 -2.367381 1.920289 H 1.060655 -1.465662 1.590171 H -0.232283 -2.033239 2.212550 C 0.478414 -3.327951 0.808719 H 1.428739 -3.784358 0.542441 H -0.226348 -4.074909 1.119992 H 0.101815 -2.834846 -0.079038 Methylamine-30water-NPT-pos-1_02544 FINAL SINGLE POINT ENERGY -95.743141656449 Magnitude (Debye) : 1.56250 N 0.685030 -2.370893 1.914938 H 1.035114 -1.466765 1.580528 H -0.229806 -2.051452 2.227402 C 0.476268 -3.321428 0.801359 H 1.436834 -3.814688 0.527702 H -0.216459 -4.068019 1.128109 H 0.107295 -2.829656 -0.095360 Methylamine-30water-NPT-pos-1_02545 FINAL SINGLE POINT ENERGY -95.742677787623 Magnitude (Debye) : 1.55499 N 0.682268 -2.373940 1.909671 H 1.014049 -1.472263 1.567436 H -0.228801 -2.074539 2.244627 C 0.475127 -3.314660 0.793968 H 1.440246 -3.841880 0.515799 H -0.210532 -4.066013 1.137945 H 0.112663 -2.826617 -0.108598 Methylamine-30water-NPT-pos-1_02546 FINAL SINGLE POINT ENERGY -95.742395036739 Magnitude (Debye) : 1.54275 N 0.679538 -2.376592 1.904454 H 0.998013 -1.479813 1.550919 H -0.229813 -2.102109 2.263964 C 0.475168 -3.308101 0.786518 H 1.435476 -3.862489 0.507999 H -0.208585 -4.067956 1.148109 H 0.117948 -2.826363 -0.117916 Methylamine-30water-NPT-pos-1_02547 FINAL SINGLE POINT ENERGY -95.742382846510 Magnitude (Debye) : 1.52325 N 0.676875 -2.378913 1.899275 H 0.986908 -1.487191 1.531417 H -0.232353 -2.133534 2.284744 C 0.476291 -3.302261 0.779168 H 1.421674 -3.874541 0.504770 H -0.209352 -4.071529 1.156642 H 0.122723 -2.828808 -0.123570 Methylamine-30water-NPT-pos-1_02548 FINAL SINGLE POINT ENERGY -95.742327713026 Magnitude (Debye) : 1.49622 N 0.674310 -2.380920 1.894136 H 0.979838 -1.492993 1.509957 H -0.234998 -2.167913 2.305875 C 0.478197 -3.297612 0.772215 H 1.400526 -3.877712 0.505801 H -0.211188 -4.074047 1.161533 H 0.126175 -2.833190 -0.126811 Methylamine-30water-NPT-pos-1_02549 FINAL SINGLE POINT ENERGY -95.741787781371 Magnitude (Debye) : 1.46412 N 0.671897 -2.382576 1.889042 H 0.975217 -1.496930 1.488173 H -0.235915 -2.204018 2.326033 C 0.480460 -3.294469 0.766010 H 1.376117 -3.873453 0.510030 H -0.212845 -4.073420 1.161230 H 0.127326 -2.838344 -0.129430 Methylamine-30water-NPT-pos-1_02550 FINAL SINGLE POINT ENERGY -95.740679729619 Magnitude (Debye) : 1.43106 N 0.669729 -2.383817 1.883987 H 0.971106 -1.499557 1.468057 H -0.233546 -2.240313 2.343995 C 0.482558 -3.292907 0.760866 H 1.354563 -3.864905 0.515735 H -0.213881 -4.068710 1.154977 H 0.125387 -2.843132 -0.133022 Methylamine-30water-NPT-pos-1_02551 FINAL SINGLE POINT ENERGY -95.739616604933 Magnitude (Debye) : 1.40136 N 0.667933 -2.384600 1.878953 H 0.965663 -1.501644 1.451539 H -0.227170 -2.275074 2.358967 C 0.483953 -3.292764 0.756969 H 1.342810 -3.856194 0.520847 H -0.214737 -4.060339 1.142931 H 0.120145 -2.846880 -0.138260 Methylamine-30water-NPT-pos-1_02552 FINAL SINGLE POINT ENERGY -95.739526202873 Magnitude (Debye) : 1.37868 N 0.666653 -2.384934 1.873906 H 0.957526 -1.503575 1.440053 H -0.217159 -2.306609 2.370799 C 0.484275 -3.293756 0.754302 H 1.346010 -3.850694 0.523661 H -0.216584 -4.050009 1.126111 H 0.112199 -2.849597 -0.144595 Methylamine-30water-NPT-pos-1_02553 FINAL SINGLE POINT ENERGY -95.740368101000 Magnitude (Debye) : 1.36589 N 0.666015 -2.384898 1.868811 H 0.946025 -1.504988 1.434239 H -0.204875 -2.333509 2.380015 C 0.483545 -3.295665 0.752622 H 1.364562 -3.849072 0.523622 H -0.220979 -4.040367 1.106178 H 0.102889 -2.851855 -0.150583 Methylamine-30water-NPT-pos-1_02554 FINAL SINGLE POINT ENERGY -95.741113924780 Magnitude (Debye) : 1.36446 N 0.666095 -2.384631 1.863638 H 0.931180 -1.504733 1.433832 H -0.192225 -2.354833 2.387630 C 0.482193 -3.298422 0.751547 H 1.393591 -3.849062 0.521439 H -0.229289 -4.034299 1.085042 H 0.093929 -2.854410 -0.154603 Methylamine-30water-NPT-pos-1_02555 FINAL SINGLE POINT ENERGY -95.741221309266 Magnitude (Debye) : 1.37336 N 0.666894 -2.384299 1.858385 H 0.913514 -1.501184 1.437806 H -0.180996 -2.370178 2.394766 C 0.480817 -3.302058 0.750701 H 1.425513 -3.847238 0.518432 H -0.241953 -4.033964 1.064369 H 0.086936 -2.857817 -0.155553 Methylamine-30water-NPT-pos-1_02556 FINAL SINGLE POINT ENERGY -95.741023070317 Magnitude (Debye) : 1.38878 N 0.668330 -2.384048 1.853086 H 0.893721 -1.492912 1.444744 H -0.172192 -2.379628 2.402203 C 0.479905 -3.306649 0.749836 H 1.453114 -3.840875 0.515820 H -0.257889 -4.039950 1.045224 H 0.083037 -2.862177 -0.153265 Methylamine-30water-NPT-pos-1_02557 FINAL SINGLE POINT ENERGY -95.740993408256 Magnitude (Debye) : 1.40557 N 0.670260 -2.383943 1.847824 H 0.872334 -1.479542 1.453311 H -0.165719 -2.383648 2.410064 C 0.479707 -3.312279 0.748872 H 1.471281 -3.828769 0.514390 H -0.274512 -4.051125 1.028046 H 0.082668 -2.867087 -0.148587 Methylamine-30water-NPT-pos-1_02558 FINAL SINGLE POINT ENERGY -95.741251303055 Magnitude (Debye) : 1.41973 N 0.672515 -2.383934 1.842713 H 0.849583 -1.462332 1.462567 H -0.160578 -2.382983 2.417828 C 0.480237 -3.319004 0.747857 H 1.477577 -3.811294 0.514421 H -0.288474 -4.065266 1.012911 H 0.085572 -2.871739 -0.143148 Methylamine-30water-NPT-pos-1_02559 FINAL SINGLE POINT ENERGY -95.741571756388 Magnitude (Debye) : 1.42989 N 0.674940 -2.383857 1.837884 H 0.825524 -1.443978 1.471929 H -0.155417 -2.378606 2.424660 C 0.481331 -3.326786 0.746907 H 1.472406 -3.790240 0.515684 H -0.296671 -4.079971 0.999846 H 0.090986 -2.875185 -0.138841 Methylamine-30water-NPT-pos-1_02560 FINAL SINGLE POINT ENERGY -95.741561645165 Magnitude (Debye) : 1.43720 N 0.677415 -2.383502 1.833472 H 0.800329 -1.427734 1.480857 H -0.149141 -2.371703 2.429851 C 0.482671 -3.335442 0.746144 H 1.459111 -3.768609 0.517420 H -0.297036 -4.093399 0.989005 H 0.097962 -2.876692 -0.137148 Methylamine-30water-NPT-pos-1_02561 FINAL SINGLE POINT ENERGY -95.740998403174 Magnitude (Debye) : 1.44391 N 0.679858 -2.382684 1.829590 H 0.774485 -1.416340 1.488565 H -0.141304 -2.363637 2.433178 C 0.483814 -3.344608 0.745653 H 1.443777 -3.750263 0.518351 H -0.288963 -4.104686 0.980740 H 0.105694 -2.876088 -0.138561 Methylamine-30water-NPT-pos-1_02562 FINAL SINGLE POINT ENERGY -95.740257125839 Magnitude (Debye) : 1.45199 N 0.682223 -2.381312 1.826319 H 0.748821 -1.411229 1.493891 H -0.132238 -2.355872 2.435043 C 0.484297 -3.353780 0.745455 H 1.433903 -3.739110 0.516933 H -0.273428 -4.114133 0.975594 H 0.113702 -2.873916 -0.142406 Methylamine-30water-NPT-pos-1_02563 FINAL SINGLE POINT ENERGY -95.740076643609 Magnitude (Debye) : 1.46283 N 0.684485 -2.379418 1.823689 H 0.724366 -1.412179 1.495349 H -0.122896 -2.349855 2.436390 C 0.483878 -3.362422 0.745479 H 1.435271 -3.737717 0.512044 H -0.252827 -4.123190 0.974272 H 0.121803 -2.871323 -0.147173 Methylamine-30water-NPT-pos-1_02564 FINAL SINGLE POINT ENERGY -95.740437216689 Magnitude (Debye) : 1.47730 N 0.686632 -2.377149 1.821679 H 0.702119 -1.417441 1.491325 H -0.114454 -2.346862 2.438406 C 0.482795 -3.370117 0.745561 H 1.448529 -3.746070 0.503791 H -0.230446 -4.134115 0.977527 H 0.129940 -2.869725 -0.151145 Methylamine-30water-NPT-pos-1_02565 FINAL SINGLE POINT ENERGY -95.740670869370 Magnitude (Debye) : 1.49500 N 0.688646 -2.374725 1.820232 H 0.682790 -1.424405 1.480410 H -0.107786 -2.347829 2.442072 C 0.481721 -3.376649 0.745492 H 1.468876 -3.761672 0.493636 H -0.209456 -4.149117 0.985922 H 0.137948 -2.870409 -0.153021 Methylamine-30water-NPT-pos-1_02566 FINAL SINGLE POINT ENERGY -95.740560593688 Magnitude (Debye) : 1.51300 N 0.690495 -2.372352 1.819265 H 0.666625 -1.430726 1.461843 H -0.103026 -2.353208 2.447746 C 0.481423 -3.382032 0.745131 H 1.489181 -3.780887 0.483655 H -0.191717 -4.169084 0.999473 H 0.145388 -2.874206 -0.152326 Methylamine-30water-NPT-pos-1_02567 FINAL SINGLE POINT ENERGY -95.740313267183 Magnitude (Debye) : 1.52647 N 0.692138 -2.370150 1.818669 H 0.653395 -1.435486 1.435973 H -0.099465 -2.362870 2.454987 C 0.482446 -3.386508 0.744506 H 1.503222 -3.800245 0.475719 H -0.177117 -4.192677 1.017388 H 0.151468 -2.881330 -0.149565 Methylamine-30water-NPT-pos-1_02568 FINAL SINGLE POINT ENERGY -95.740058654297 Magnitude (Debye) : 1.53125 N 0.693532 -2.368112 1.818293 H 0.642534 -1.439617 1.404458 H -0.095858 -2.376126 2.462724 C 0.485021 -3.390487 0.743818 H 1.507225 -3.817110 0.471066 H -0.164020 -4.216608 1.038128 H 0.155110 -2.891399 -0.146057 Methylamine-30water-NPT-pos-1_02569 FINAL SINGLE POINT ENERGY -95.739883246410 Magnitude (Debye) : 1.52652 N 0.694662 -2.366151 1.817945 H 0.633327 -1.445275 1.370021 H -0.090958 -2.391848 2.469680 C 0.489120 -3.394415 0.743380 H 1.500210 -3.829892 0.470183 H -0.150413 -4.236903 1.059815 H 0.155144 -2.903678 -0.143462 Methylamine-30water-NPT-pos-1_02570 FINAL SINGLE POINT ENERGY -95.739857924219 Magnitude (Debye) : 1.51554 N 0.695556 -2.364171 1.817400 H 0.625056 -1.454632 1.335833 H -0.084005 -2.408696 2.474841 C 0.494523 -3.398634 0.743520 H 1.483970 -3.838151 0.472783 H -0.134913 -4.250269 1.080739 H 0.150598 -2.917473 -0.143061 Methylamine-30water-NPT-pos-1_02571 FINAL SINGLE POINT ENERGY -95.739758381262 Magnitude (Debye) : 1.50408 N 0.696289 -2.362140 1.816433 H 0.617072 -1.468804 1.304788 H -0.075007 -2.425365 2.477788 C 0.500840 -3.403273 0.744494 H 1.462993 -3.842673 0.477784 H -0.117266 -4.254963 1.099754 H 0.141017 -2.932517 -0.145090 Methylamine-30water-NPT-pos-1_02572 FINAL SINGLE POINT ENERGY -95.739210612201 Magnitude (Debye) : 1.49762 N 0.696983 -2.360118 1.814848 H 0.608803 -1.487288 1.278909 H -0.064735 -2.440766 2.478791 C 0.507539 -3.408211 0.746441 H 1.444011 -3.845385 0.483368 H -0.098426 -4.251165 1.116509 H 0.126651 -2.949099 -0.148497 Methylamine-30water-NPT-pos-1_02573 FINAL SINGLE POINT ENERGY -95.738386604410 Magnitude (Debye) : 1.49922 N 0.697778 -2.358258 1.812512 H 0.599715 -1.507894 1.258987 H -0.054464 -2.454126 2.478651 C 0.514060 -3.413129 0.749374 H 1.434441 -3.848757 0.487353 H -0.080356 -4.240968 1.131527 H 0.108430 -2.967855 -0.151326 Methylamine-30water-NPT-pos-1_02574 FINAL SINGLE POINT ENERGY -95.737979882160 Magnitude (Debye) : 1.50908 N 0.698809 -2.356771 1.809377 H 0.589271 -1.527141 1.244558 H -0.045511 -2.464982 2.478335 C 0.520044 -3.417659 0.753178 H 1.439307 -3.854443 0.488030 H -0.065571 -4.227977 1.146087 H 0.087740 -2.989363 -0.151472 Methylamine-30water-NPT-pos-1_02575 FINAL SINGLE POINT ENERGY -95.738241547746 Magnitude (Debye) : 1.52529 N 0.700170 -2.355866 1.805475 H 0.576946 -1.541175 1.234343 H -0.038736 -2.473093 2.478524 C 0.525541 -3.421579 0.757617 H 1.458328 -3.861944 0.485058 H -0.056357 -4.216360 1.161812 H 0.066097 -3.013784 -0.147418 Methylamine-30water-NPT-pos-1_02576 FINAL SINGLE POINT ENERGY -95.738755629973 Magnitude (Debye) : 1.54471 N 0.701894 -2.355662 1.800879 H 0.562353 -1.547103 1.227123 H -0.034223 -2.478350 2.479307 C 0.530937 -3.424918 0.762425 H 1.486068 -3.868737 0.479549 H -0.053761 -4.209413 1.179969 H 0.044813 -3.040681 -0.138672 Methylamine-30water-NPT-pos-1_02577 FINAL SINGLE POINT ENERGY -95.739106436375 Magnitude (Debye) : 1.56357 N 0.703942 -2.356114 1.795654 H 0.545465 -1.544229 1.222646 H -0.031321 -2.480725 2.480167 C 0.536660 -3.427940 0.767427 H 1.514985 -3.871741 0.473304 H -0.056814 -4.208289 1.200762 H 0.024759 -3.069062 -0.125848 Methylamine-30water-NPT-pos-1_02578 FINAL SINGLE POINT ENERGY -95.739185062354 Magnitude (Debye) : 1.57824 N 0.706215 -2.357003 1.789828 H 0.526795 -1.534323 1.221851 H -0.028973 -2.480321 2.480265 C 0.542945 -3.431044 0.772607 H 1.538438 -3.868673 0.468006 H -0.062607 -4.211809 1.223173 H 0.006280 -3.097579 -0.110433 Methylamine-30water-NPT-pos-1_02579 FINAL SINGLE POINT ENERGY -95.739222353856 Magnitude (Debye) : 1.58628 N 0.708592 -2.357998 1.783417 H 0.507360 -1.520736 1.226203 H -0.026131 -2.477453 2.478842 C 0.549785 -3.434624 0.778065 H 1.552193 -3.858591 0.464778 H -0.067255 -4.217480 1.245459 H -0.010693 -3.124814 -0.094309 Methylamine-30water-NPT-pos-1_02580 FINAL SINGLE POINT ENERGY -95.739576168817 Magnitude (Debye) : 1.58719 N 0.710959 -2.358754 1.776471 H 0.488454 -1.507025 1.236698 H -0.022085 -2.472719 2.475582 C 0.556970 -3.438953 0.783926 H 1.554876 -3.841941 0.464012 H -0.067083 -4.222831 1.265915 H -0.026374 -3.149569 -0.079177 Methylamine-30water-NPT-pos-1_02581 FINAL SINGLE POINT ENERGY -95.740217806794 Magnitude (Debye) : 1.58230 N 0.713236 -2.358993 1.769106 H 0.471348 -1.495846 1.253191 H -0.016615 -2.467000 2.470796 C 0.564129 -3.444112 0.790265 H 1.548075 -3.820424 0.465270 H -0.059464 -4.226317 1.283429 H -0.040832 -3.171064 -0.066062 Methylamine-30water-NPT-pos-1_02582 FINAL SINGLE POINT ENERGY -95.740590333482 Magnitude (Debye) : 1.57368 N 0.715387 -2.358545 1.761505 H 0.457015 -1.488343 1.274199 H -0.009962 -2.461389 2.465399 C 0.570751 -3.449973 0.797083 H 1.536255 -3.796772 0.467195 H -0.043211 -4.227714 1.297766 H -0.053818 -3.189000 -0.055117 Methylamine-30water-NPT-pos-1_02583 FINAL SINGLE POINT ENERGY -95.740290075862 Magnitude (Debye) : 1.56293 N 0.717409 -2.357365 1.753905 H 0.445945 -1.483991 1.297106 H -0.002627 -2.457057 2.460680 C 0.576255 -3.456215 0.804307 H 1.526048 -3.774245 0.467622 H -0.018676 -4.228178 1.309636 H -0.064818 -3.203492 -0.045769 Methylamine-30water-NPT-pos-1_02584 FINAL SINGLE POINT ENERGY -95.739753837903 Magnitude (Debye) : 1.55084 N 0.719323 -2.355514 1.746582 H 0.438100 -1.480903 1.318660 H 0.004937 -2.455066 2.457916 C 0.580170 -3.462411 0.811777 H 1.524097 -3.755681 0.464206 H 0.012413 -4.230081 1.320623 H -0.073285 -3.214957 -0.037104 Methylamine-30water-NPT-pos-1_02585 FINAL SINGLE POINT ENERGY -95.739716782441 Magnitude (Debye) : 1.53813 N 0.721147 -2.353116 1.739814 H 0.433044 -1.476650 1.335706 H 0.012623 -2.456164 2.457957 C 0.582401 -3.468135 0.819206 H 1.533662 -3.742364 0.455645 H 0.047436 -4.236518 1.332867 H -0.078892 -3.223996 -0.028254 Methylamine-30water-NPT-pos-1_02586 FINAL SINGLE POINT ENERGY -95.740182264216 Magnitude (Debye) : 1.52567 N 0.722871 -2.350289 1.733850 H 0.430268 -1.469498 1.345955 H 0.020790 -2.460603 2.460942 C 0.583334 -3.473090 0.826193 H 1.552551 -3.733655 0.442611 H 0.083803 -4.250236 1.348349 H -0.081725 -3.231319 -0.018670 Methylamine-30water-NPT-pos-1_02587 FINAL SINGLE POINT ENERGY -95.740616771931 Magnitude (Debye) : 1.51330 N 0.724448 -2.347085 1.728876 H 0.429520 -1.459458 1.348509 H 0.030135 -2.468059 2.466295 C 0.583633 -3.477181 0.832352 H 1.574647 -3.727766 0.427398 H 0.120002 -4.272122 1.367855 H -0.082375 -3.237676 -0.008248 Methylamine-30water-NPT-pos-1_02588 FINAL SINGLE POINT ENERGY -95.740634654271 Magnitude (Debye) : 1.49859 N 0.725811 -2.343476 1.724997 H 0.430893 -1.448424 1.343862 H 0.041383 -2.477675 2.472992 C 0.583929 -3.480529 0.837477 H 1.593238 -3.722835 0.412725 H 0.156014 -4.300171 1.390286 H -0.081920 -3.243785 0.002668 Methylamine-30water-NPT-pos-1_02589 FINAL SINGLE POINT ENERGY -95.740297173615 Magnitude (Debye) : 1.47788 N 0.726908 -2.339413 1.722238 H 0.434621 -1.439290 1.333465 H 0.054946 -2.488231 2.479976 C 0.584664 -3.483422 0.841597 H 1.603359 -3.717506 0.400762 H 0.192672 -4.329960 1.412967 H -0.081803 -3.250289 0.013401 Methylamine-30water-NPT-pos-1_02590 FINAL SINGLE POINT ENERGY -95.740087015169 Magnitude (Debye) : 1.44882 N 0.727738 -2.334892 1.720562 H 0.440771 -1.434702 1.319128 H 0.070700 -2.498364 2.486542 C 0.586097 -3.486185 0.844901 H 1.602634 -3.711057 0.392694 H 0.230618 -4.356317 1.432765 H -0.083564 -3.257735 0.023210 Methylamine-30water-NPT-pos-1_02591 FINAL SINGLE POINT ENERGY -95.740409595852 Magnitude (Debye) : 1.41249 N 0.728361 -2.330003 1.719873 H 0.449023 -1.436104 1.302520 H 0.087930 -2.506779 2.492548 C 0.588314 -3.489056 0.847631 H 1.591363 -3.703331 0.388576 H 0.269653 -4.374974 1.447183 H -0.088503 -3.266596 0.031650 Methylamine-30water-NPT-pos-1_02592 FINAL SINGLE POINT ENERGY -95.741074589650 Magnitude (Debye) : 1.37342 N 0.728889 -2.324933 1.720037 H 0.458622 -1.443294 1.284820 H 0.105463 -2.512387 2.498405 C 0.591221 -3.492102 0.850004 H 1.572427 -3.694643 0.387270 H 0.308653 -4.383569 1.455010 H -0.097351 -3.277305 0.038899 Methylamine-30water-NPT-pos-1_02593 FINAL SINGLE POINT ENERGY -95.741391428420 Magnitude (Debye) : 1.33781 N 0.729467 -2.319949 1.720901 H 0.468452 -1.454487 1.266589 H 0.121929 -2.514362 2.504852 C 0.594533 -3.495182 0.852179 H 1.550981 -3.685649 0.386464 H 0.345801 -4.382076 1.456600 H -0.110115 -3.290238 0.045854 Methylamine-30water-NPT-pos-1_02594 FINAL SINGLE POINT ENERGY -95.740977430297 Magnitude (Debye) : 1.31102 N 0.730239 -2.315350 1.722317 H 0.477243 -1.466862 1.247875 H 0.136072 -2.512128 2.512574 C 0.597829 -3.497954 0.854238 H 1.533489 -3.677120 0.383020 H 0.378939 -4.372907 1.453930 H -0.126144 -3.305643 0.053908 Methylamine-30water-NPT-pos-1_02595 FINAL SINGLE POINT ENERGY -95.740372355361 Magnitude (Debye) : 1.29600 N 0.731313 -2.311404 1.724151 H 0.483888 -1.477576 1.228629 H 0.147015 -2.505312 2.521791 C 0.600717 -3.499940 0.856152 H 1.525558 -3.669557 0.373985 H 0.405980 -4.360577 1.450355 H -0.144368 -3.323534 0.064513 Methylamine-30water-NPT-pos-1_02596 FINAL SINGLE POINT ENERGY -95.740415152183 Magnitude (Debye) : 1.29333 N 0.732744 -2.308268 1.726265 H 0.487770 -1.484897 1.209292 H 0.154367 -2.493721 2.532007 C 0.603045 -3.500663 0.857759 H 1.529155 -3.662803 0.358100 H 0.425410 -4.350545 1.449792 H -0.163596 -3.343616 0.078734 Methylamine-30water-NPT-pos-1_02597 FINAL SINGLE POINT ENERGY -95.741204670282 Magnitude (Debye) : 1.30173 N 0.734521 -2.305946 1.728504 H 0.488946 -1.488790 1.191187 H 0.158163 -2.477372 2.542064 C 0.604977 -3.499833 0.858829 H 1.541444 -3.656056 0.336672 H 0.436779 -4.347004 1.455173 H -0.182806 -3.365275 0.096951 Methylamine-30water-NPT-pos-1_02598 FINAL SINGLE POINT ENERGY -95.742070401039 Magnitude (Debye) : 1.31838 N 0.736592 -2.304320 1.730698 H 0.488056 -1.490549 1.176308 H 0.158711 -2.456588 2.550460 C 0.606852 -3.497502 0.859248 H 1.556486 -3.648329 0.312941 H 0.440926 -4.350682 1.466900 H -0.201349 -3.387632 0.118779 Methylamine-30water-NPT-pos-1_02599 FINAL SINGLE POINT ENERGY -95.742388684344 Magnitude (Debye) : 1.33941 N 0.738887 -2.303217 1.732692 H 0.486053 -1.491822 1.166636 H 0.156420 -2.432085 2.555786 C 0.608976 -3.494059 0.859135 H 1.568053 -3.638927 0.290623 H 0.439744 -4.358575 1.482648 H -0.219030 -3.409665 0.143185 Methylamine-30water-NPT-pos-1_02600 FINAL SINGLE POINT ENERGY -95.742250840533 Magnitude (Debye) : 1.36101 N 0.741346 -2.302477 1.734385 H 0.483911 -1.493709 1.163404 H 0.151675 -2.405002 2.557088 C 0.611511 -3.490054 0.858795 H 1.571548 -3.627636 0.272746 H 0.435603 -4.365876 1.498733 H -0.236006 -3.430324 0.168764 Methylamine-30water-NPT-pos-1_02601 FINAL SINGLE POINT ENERGY -95.742195627801 Magnitude (Debye) : 1.38070 N 0.743930 -2.301980 1.735736 H 0.482413 -1.496267 1.166638 H 0.144768 -2.376831 2.554071 C 0.614435 -3.485991 0.858591 H 1.564754 -3.614684 0.261068 H 0.430837 -4.368263 1.511763 H -0.252541 -3.448613 0.194087 Methylamine-30water-NPT-pos-1_02602 FINAL SINGLE POINT ENERGY -95.742442233197 Magnitude (Debye) : 1.39760 N 0.746625 -2.301653 1.736765 H 0.482059 -1.498443 1.175094 H 0.135879 -2.349286 2.547090 C 0.617536 -3.482207 0.858855 H 1.548000 -3.600642 0.255802 H 0.427427 -4.363230 1.519631 H -0.268724 -3.463632 0.217995 Methylamine-30water-NPT-pos-1_02603 FINAL SINGLE POINT ENERGY -95.742576051549 Magnitude (Debye) : 1.41194 N 0.749433 -2.301451 1.737540 H 0.483120 -1.498423 1.186573 H 0.125098 -2.324136 2.536990 C 0.620405 -3.478822 0.859852 H 1.524140 -3.586334 0.255477 H 0.426848 -4.350508 1.521853 H -0.284301 -3.474590 0.239744 Methylamine-30water-NPT-pos-1_02604 FINAL SINGLE POINT ENERGY -95.742033218090 Magnitude (Debye) : 1.42421 N 0.752353 -2.301324 1.738155 H 0.485832 -1.494355 1.198585 H 0.112494 -2.303034 2.524813 C 0.622478 -3.475742 0.861782 H 1.498266 -3.572724 0.256979 H 0.429963 -4.332052 1.519604 H -0.298699 -3.480831 0.258979 Methylamine-30water-NPT-pos-1_02605 FINAL SINGLE POINT ENERGY -95.740933685766 Magnitude (Debye) : 1.43479 N 0.755360 -2.301171 1.738699 H 0.490659 -1.485269 1.209169 H 0.098216 -2.287342 2.511486 C 0.623142 -3.472691 0.864752 H 1.476600 -3.560737 0.256171 H 0.436962 -4.311755 1.515542 H -0.311216 -3.481887 0.275604 Methylamine-30water-NPT-pos-1_02606 FINAL SINGLE POINT ENERGY -95.740234016760 Magnitude (Debye) : 1.44415 N 0.758391 -2.300812 1.739235 H 0.498439 -1.471722 1.217453 H 0.082601 -2.277991 2.497600 C 0.621951 -3.469282 0.868698 H 1.464113 -3.550993 0.249529 H 0.447431 -4.294695 1.513266 H -0.321254 -3.477555 0.289651 Methylamine-30water-NPT-pos-1_02607 FINAL SINGLE POINT ENERGY -95.740677712900 Magnitude (Debye) : 1.45309 N 0.761352 -2.300013 1.739805 H 0.510262 -1.455688 1.223668 H 0.066209 -2.275400 2.483363 C 0.618837 -3.465162 0.873321 H 1.461860 -3.543621 0.236203 H 0.460660 -4.285584 1.516121 H -0.328508 -3.467973 0.301189 Methylamine-30water-NPT-pos-1_02608 FINAL SINGLE POINT ENERGY -95.741920047470 Magnitude (Debye) : 1.46184 N 0.764144 -2.298557 1.740458 H 0.527122 -1.439797 1.228670 H 0.049787 -2.279432 2.468731 C 0.614131 -3.460187 0.878187 H 1.466459 -3.538332 0.218693 H 0.476047 -4.286635 1.525522 H -0.333072 -3.453669 0.310303 Methylamine-30water-NPT-pos-1_02609 FINAL SINGLE POINT ENERGY -95.742985480417 Magnitude (Debye) : 1.46876 N 0.766690 -2.296315 1.741264 H 0.549560 -1.426391 1.233363 H 0.034141 -2.289386 2.453616 C 0.608381 -3.454524 0.882932 H 1.472277 -3.534675 0.201407 H 0.493233 -4.296243 1.539950 H -0.335465 -3.435537 0.317088 Methylamine-30water-NPT-pos-1_02610 FINAL SINGLE POINT ENERGY -95.743329100436 Magnitude (Debye) : 1.47039 N 0.768952 -2.293283 1.742327 H 0.577468 -1.416824 1.238283 H 0.019985 -2.304015 2.438071 C 0.602151 -3.448573 0.887379 H 1.474072 -3.532222 0.188606 H 0.511788 -4.309772 1.555635 H -0.336558 -3.414733 0.321666 Methylamine-30water-NPT-pos-1_02611 FINAL SINGLE POINT ENERGY -95.743138904859 Magnitude (Debye) : 1.46302 N 0.770931 -2.289588 1.743773 H 0.610082 -1.411140 1.243415 H 0.007801 -2.321590 2.422374 C 0.595911 -3.442775 0.891499 H 1.468469 -3.530632 0.183116 H 0.530870 -4.321737 1.568319 H -0.337392 -3.392520 0.324225 Methylamine-30water-NPT-pos-1_02612 FINAL SINGLE POINT ENERGY -95.742842860892 Magnitude (Debye) : 1.44481 N 0.772661 -2.285452 1.745729 H 0.646158 -1.408141 1.248239 H -0.002239 -2.340013 2.407029 C 0.589984 -3.437456 0.895320 H 1.454407 -3.529639 0.185841 H 0.549179 -4.327719 1.574747 H -0.338912 -3.370120 0.325103 Methylamine-30water-NPT-pos-1_02613 FINAL SINGLE POINT ENERGY -95.742516665250 Magnitude (Debye) : 1.41711 N 0.774195 -2.281152 1.748302 H 0.684247 -1.405890 1.252006 H -0.010280 -2.356974 2.392710 C 0.584501 -3.432747 0.898876 H 1.433178 -3.529065 0.195655 H 0.565157 -4.325365 1.573388 H -0.341719 -3.348629 0.324874 Methylamine-30water-NPT-pos-1_02614 FINAL SINGLE POINT ENERGY -95.741764078145 Magnitude (Debye) : 1.38424 N 0.775591 -2.276945 1.751553 H 0.722975 -1.402583 1.254178 H -0.016714 -2.370145 2.380183 C 0.579382 -3.428567 0.902197 H 1.408290 -3.528839 0.209472 H 0.577238 -4.314762 1.564654 H -0.345957 -3.328974 0.324360 Methylamine-30water-NPT-pos-1_02615 FINAL SINGLE POINT ENERGY -95.740218083194 Magnitude (Debye) : 1.35186 N 0.776915 -2.273005 1.755475 H 0.761187 -1.397459 1.254884 H -0.022065 -2.377373 2.370203 C 0.574359 -3.424629 0.905287 H 1.384932 -3.528998 0.222671 H 0.584063 -4.298489 1.550877 H -0.351372 -3.311880 0.324515 Methylamine-30water-NPT-pos-1_02616 FINAL SINGLE POINT ENERGY -95.738323893067 Magnitude (Debye) : 1.32483 N 0.778237 -2.269392 1.759987 H 0.797910 -1.391185 1.255067 H -0.026844 -2.376887 2.363406 C 0.569091 -3.420484 0.908086 H 1.368527 -3.529607 0.230338 H 0.584658 -4.281307 1.535992 H -0.357513 -3.297837 0.326204 Methylamine-30water-NPT-pos-1_02617 FINAL SINGLE POINT ENERGY -95.737324416958 Magnitude (Debye) : 1.30596 N 0.779637 -2.266079 1.764971 H 0.832294 -1.385438 1.256188 H -0.031388 -2.367453 2.360186 C 0.563366 -3.415646 0.910401 H 1.362359 -3.530577 0.229361 H 0.578553 -4.269001 1.524572 H -0.363973 -3.287066 0.329956 Methylamine-30water-NPT-pos-1_02618 FINAL SINGLE POINT ENERGY -95.738015612283 Magnitude (Debye) : 1.29607 N 0.781185 -2.263024 1.770311 H 0.863634 -1.382004 1.259650 H -0.035714 -2.348483 2.360596 C 0.557266 -3.409805 0.911939 H 1.365710 -3.531506 0.220162 H 0.565783 -4.266014 1.520019 H -0.370575 -3.279504 0.335811 Methylamine-30water-NPT-pos-1_02619 FINAL SINGLE POINT ENERGY -95.739797282094 Magnitude (Debye) : 1.29455 N 0.782926 -2.260216 1.775939 H 0.891475 -1.381937 1.266261 H -0.039445 -2.320066 2.364273 C 0.551137 -3.403022 0.912481 H 1.374319 -3.531755 0.206403 H 0.546826 -4.272935 1.522767 H -0.377457 -3.274819 0.343311 Methylamine-30water-NPT-pos-1_02620 FINAL SINGLE POINT ENERGY -95.741435361528 Magnitude (Debye) : 1.29955 N 0.784859 -2.257703 1.781850 H 0.915735 -1.385099 1.275928 H -0.041869 -2.282951 2.370441 C 0.545397 -3.395719 0.912031 H 1.382678 -3.530706 0.193009 H 0.522599 -4.286071 1.530122 H -0.385019 -3.272446 0.351637 Methylamine-30water-NPT-pos-1_02621 FINAL SINGLE POINT ENERGY -95.742413493716 Magnitude (Debye) : 1.30798 N 0.786932 -2.255570 1.788088 H 0.936792 -1.390154 1.287653 H -0.042119 -2.238488 2.378013 C 0.540340 -3.388458 0.910808 H 1.386148 -3.527952 0.184263 H 0.494473 -4.299593 1.537907 H -0.393712 -3.271639 0.359843 Methylamine-30water-NPT-pos-1_02622 FINAL SINGLE POINT ENERGY -95.743070466311 Magnitude (Debye) : 1.31622 N 0.789059 -2.253905 1.794716 H 0.955461 -1.395026 1.299816 H -0.039424 -2.188553 2.385776 C 0.536037 -3.381709 0.909135 H 1.382033 -3.523366 0.182786 H 0.464188 -4.308122 1.542317 H -0.403750 -3.271536 0.367104 Methylamine-30water-NPT-pos-1_02623 FINAL SINGLE POINT ENERGY -95.743827749552 Magnitude (Debye) : 1.32155 N 0.791159 -2.252746 1.801774 H 0.972831 -1.397784 1.310719 H -0.033349 -2.135414 2.392628 C 0.532312 -3.375729 0.907362 H 1.369942 -3.517118 0.189158 H 0.433640 -4.308198 1.540926 H -0.414873 -3.271212 0.372888 Methylamine-30water-NPT-pos-1_02624 FINAL SINGLE POINT ENERGY -95.744473009413 Magnitude (Debye) : 1.32306 N 0.793184 -2.252020 1.809241 H 0.989980 -1.397630 1.319199 H -0.023950 -2.081548 2.397784 C 0.528756 -3.370542 0.905833 H 1.351858 -3.509673 0.201834 H 0.404618 -4.298747 1.532977 H -0.426316 -3.269710 0.376988 Methylamine-30water-NPT-pos-1_02625 FINAL SINGLE POINT ENERGY -95.744322549926 Magnitude (Debye) : 1.32195 N 0.795157 -2.251533 1.817017 H 1.007719 -1.395417 1.324989 H -0.011800 -2.029407 2.400891 C 0.524786 -3.365953 0.904879 H 1.331957 -3.501785 0.217286 H 0.378556 -4.281107 1.519390 H -0.436988 -3.266075 0.379412 Methylamine-30water-NPT-pos-1_02626 FINAL SINGLE POINT ENERGY -95.743129572046 Magnitude (Debye) : 1.32088 N 0.797164 -2.251016 1.824948 H 1.026514 -1.393316 1.328618 H 0.002069 -1.981207 2.402036 C 0.519765 -3.361592 0.904779 H 1.315746 -3.494382 0.230775 H 0.356296 -4.258923 1.502657 H -0.445792 -3.259397 0.380219 Methylamine-30water-NPT-pos-1_02627 FINAL SINGLE POINT ENERGY -95.741692669837 Magnitude (Debye) : 1.32278 N 0.799341 -2.250212 1.832870 H 1.046585 -1.393865 1.330969 H 0.016314 -1.938750 2.401662 C 0.513211 -3.356987 0.905658 H 1.308024 -3.488271 0.238134 H 0.337962 -4.237698 1.486497 H -0.451925 -3.248893 0.379392 Methylamine-30water-NPT-pos-1_02628 FINAL SINGLE POINT ENERGY -95.741095822759 Magnitude (Debye) : 1.32939 N 0.801835 -2.248963 1.840645 H 1.068077 -1.399011 1.332808 H 0.029506 -1.903305 2.400409 C 0.505019 -3.351692 0.907388 H 1.310268 -3.483756 0.238030 H 0.323093 -4.223512 1.474909 H -0.455045 -3.233999 0.376812 Methylamine-30water-NPT-pos-1_02629 FINAL SINGLE POINT ENERGY -95.741616195078 Magnitude (Debye) : 1.34039 N 0.804763 -2.247241 1.848185 H 1.091183 -1.409510 1.334482 H 0.040366 -1.875565 2.398914 C 0.495512 -3.345458 0.909646 H 1.319631 -3.480533 0.232785 H 0.311114 -4.220630 1.470545 H -0.455311 -3.214461 0.372321 Methylamine-30water-NPT-pos-1_02630 FINAL SINGLE POINT ENERGY -95.742603670005 Magnitude (Debye) : 1.35336 N 0.808184 -2.245137 1.855453 H 1.116182 -1.424776 1.335840 H 0.047962 -1.855680 2.397604 C 0.485239 -3.338365 0.912145 H 1.330647 -3.477959 0.226888 H 0.301871 -4.229184 1.473243 H -0.453285 -3.190384 0.365846 Methylamine-30water-NPT-pos-1_02631 FINAL SINGLE POINT ENERGY -95.743265046059 Magnitude (Debye) : 1.36461 N 0.812083 -2.242830 1.862444 H 1.143390 -1.443137 1.336355 H 0.051839 -1.843323 2.396570 C 0.474738 -3.330780 0.914793 H 1.337842 -3.475402 0.224758 H 0.295658 -4.245033 1.480099 H -0.449758 -3.162238 0.357523 Methylamine-30water-NPT-pos-1_02632 FINAL SINGLE POINT ENERGY -95.743465345055 Magnitude (Debye) : 1.37059 N 0.816381 -2.240524 1.869172 H 1.173008 -1.462456 1.335471 H 0.052074 -1.837771 2.395552 C 0.464417 -3.323163 0.917669 H 1.337438 -3.472426 0.229327 H 0.292739 -4.261973 1.487050 H -0.445502 -3.130799 0.347786 Methylamine-30water-NPT-pos-1_02633 FINAL SINGLE POINT ENERGY -95.743569683626 Magnitude (Debye) : 1.36927 N 0.820969 -2.238395 1.875634 H 1.204863 -1.480919 1.333059 H 0.049242 -1.837968 2.394037 C 0.454518 -3.315873 0.920919 H 1.327999 -3.468847 0.241522 H 0.292887 -4.274235 1.490517 H -0.441053 -3.097061 0.337412 Methylamine-30water-NPT-pos-1_02634 FINAL SINGLE POINT ENERGY -95.743689763347 Magnitude (Debye) : 1.36107 N 0.825752 -2.236546 1.881787 H 1.238151 -1.497640 1.329775 H 0.044275 -1.842578 2.391445 C 0.445109 -3.309076 0.924687 H 1.310575 -3.464752 0.260179 H 0.295238 -4.277932 1.488305 H -0.436609 -3.062153 0.327497 Methylamine-30water-NPT-pos-1_02635 FINAL SINGLE POINT ENERGY -95.743414662429 Magnitude (Debye) : 1.34887 N 0.830677 -2.235013 1.887556 H 1.271403 -1.512716 1.327022 H 0.038272 -1.850042 2.387332 C 0.436094 -3.302736 0.929099 H 1.288599 -3.460535 0.282192 H 0.298357 -4.271629 1.479889 H -0.432103 -3.027263 0.319326 Methylamine-30water-NPT-pos-1_02636 FINAL SINGLE POINT ENERGY -95.742331261886 Magnitude (Debye) : 1.33688 N 0.835742 -2.233809 1.892866 H 1.302773 -1.526743 1.326506 H 0.032296 -1.858684 2.381548 C 0.427264 -3.296639 0.934243 H 1.267328 -3.456860 0.303023 H 0.300377 -4.256535 1.466447 H -0.427405 -2.993545 0.314153 Methylamine-30water-NPT-pos-1_02637 FINAL SINGLE POINT ENERGY -95.740651452620 Magnitude (Debye) : 1.32901 N 0.840970 -2.232967 1.897682 H 1.330529 -1.540186 1.329626 H 0.027236 -1.866831 2.374283 C 0.418419 -3.290426 0.940113 H 1.252284 -3.454467 0.317959 H 0.299200 -4.236476 1.450707 H -0.422536 -2.962007 0.312947 Methylamine-30water-NPT-pos-1_02638 FINAL SINGLE POINT ENERGY -95.739134236141 Magnitude (Debye) : 1.32743 N 0.846374 -2.232558 1.902032 H 1.353504 -1.552916 1.337008 H 0.023742 -1.872946 2.366015 C 0.409565 -3.283662 0.946507 H 1.246729 -3.453780 0.324060 H 0.292779 -4.217312 1.436444 H -0.417817 -2.933371 0.316162 Methylamine-30water-NPT-pos-1_02639 FINAL SINGLE POINT ENERGY -95.738409430246 Magnitude (Debye) : 1.33234 N 0.851925 -2.232688 1.906009 H 1.371383 -1.564070 1.348297 H 0.022228 -1.875743 2.357378 C 0.401030 -3.275981 0.953014 H 1.249763 -3.454592 0.321609 H 0.279527 -4.205137 1.427325 H -0.413923 -2.907976 0.323616 Methylamine-30water-NPT-pos-1_02640 FINAL SINGLE POINT ENERGY -95.738542933118 Magnitude (Debye) : 1.34305 N 0.857537 -2.233470 1.909755 H 1.384739 -1.572213 1.362257 H 0.022908 -1.874277 2.349026 C 0.393373 -3.267290 0.959173 H 1.256887 -3.456194 0.313727 H 0.258772 -4.203294 1.425280 H -0.411857 -2.885751 0.334526 Methylamine-30water-NPT-pos-1_02641 FINAL SINGLE POINT ENERGY -95.739071056641 Magnitude (Debye) : 1.35879 N 0.863077 -2.234991 1.913432 H 1.394762 -1.575795 1.377162 H 0.025867 -1.868020 2.341530 C 0.387143 -3.257893 0.964681 H 1.262409 -3.457780 0.304616 H 0.231066 -4.210182 1.429514 H -0.412772 -2.866304 0.347728 Methylamine-30water-NPT-pos-1_02642 FINAL SINGLE POINT ENERGY -95.739603352740 Magnitude (Debye) : 1.37842 N 0.868397 -2.237258 1.917180 H 1.402708 -1.573831 1.391418 H 0.031119 -1.856909 2.335329 C 0.382677 -3.248372 0.969448 H 1.261618 -3.458772 0.297914 H 0.198114 -4.220134 1.437159 H -0.417639 -2.849103 0.362040 Methylamine-30water-NPT-pos-1_02643 FINAL SINGLE POINT ENERGY -95.740295399372 Magnitude (Debye) : 1.39982 N 0.873388 -2.240156 1.921075 H 1.409295 -1.566535 1.404137 H 0.038655 -1.841356 2.330715 C 0.380017 -3.239323 0.973508 H 1.251875 -3.458940 0.295805 H 0.162328 -4.226401 1.444853 H -0.426822 -2.833701 0.376633 Methylamine-30water-NPT-pos-1_02644 FINAL SINGLE POINT ENERGY -95.741336161369 Magnitude (Debye) : 1.41994 N 0.878009 -2.243444 1.925129 H 1.414458 -1.555515 1.415318 H 0.048465 -1.822242 2.327863 C 0.378901 -3.231157 0.976936 H 1.232967 -3.458440 0.298674 H 0.126283 -4.223670 1.449971 H -0.439790 -2.819888 0.391252 Methylamine-30water-NPT-pos-1_02645 FINAL SINGLE POINT ENERGY -95.742472613622 Magnitude (Debye) : 1.43599 N 0.882294 -2.246804 1.929328 H 1.417617 -1.543333 1.425536 H 0.060517 -1.800860 2.326879 C 0.378808 -3.224042 0.979839 H 1.207140 -3.457873 0.305003 H 0.092255 -4.209206 1.451145 H -0.455144 -2.807694 0.406139 Methylamine-30water-NPT-pos-1_02646 FINAL SINGLE POINT ENERGY -95.743125394220 Magnitude (Debye) : 1.44698 N 0.886314 -2.249909 1.933669 H 1.418255 -1.532693 1.435416 H 0.074682 -1.778789 2.327857 C 0.379036 -3.217907 0.982370 H 1.178801 -3.458298 0.311519 H 0.061875 -4.183140 1.448386 H -0.470962 -2.797211 0.421733 Methylamine-30water-NPT-pos-1_02647 FINAL SINGLE POINT ENERGY -95.743017661949 Magnitude (Debye) : 1.45456 N 0.890157 -2.252493 1.938185 H 1.416413 -1.525676 1.445203 H 0.090617 -1.757710 2.330923 C 0.378850 -3.212472 0.984710 H 1.153504 -3.461073 0.313914 H 0.035849 -4.148446 1.443078 H -0.485289 -2.788361 0.438299 Methylamine-30water-NPT-pos-1_02648 FINAL SINGLE POINT ENERGY -95.742439352248 Magnitude (Debye) : 1.46215 N 0.893896 -2.254385 1.942939 H 1.412929 -1.523255 1.454568 H 0.107657 -1.739180 2.336248 C 0.377709 -3.207304 0.986960 H 1.135855 -3.467314 0.308573 H 0.013770 -4.110678 1.437851 H -0.496590 -2.780715 0.455644 Methylamine-30water-NPT-pos-1_02649 FINAL SINGLE POINT ENERGY -95.741814812272 Magnitude (Debye) : 1.47266 N 0.897585 -2.255523 1.948008 H 1.409380 -1.525157 1.462633 H 0.124792 -1.724428 2.344042 C 0.375471 -3.201938 0.989007 H 1.127142 -3.477134 0.294726 H -0.005743 -4.077001 1.436104 H -0.504056 -2.773438 0.473013 Methylamine-30water-NPT-pos-1_02650 FINAL SINGLE POINT ENERGY -95.741463166467 Magnitude (Debye) : 1.48643 N 0.901249 -2.255947 1.953448 H 1.407763 -1.530108 1.468204 H 0.140786 -1.714229 2.354488 C 0.372397 -3.196055 0.990536 H 1.124751 -3.489321 0.275227 H -0.024244 -4.053938 1.440837 H -0.507715 -2.765394 0.489182 Methylamine-30water-NPT-pos-1_02651 FINAL SINGLE POINT ENERGY -95.741551729293 Magnitude (Debye) : 1.50074 N 0.904897 -2.255748 1.959263 H 1.409927 -1.536446 1.470213 H 0.154414 -1.708875 2.367657 C 0.368886 -3.189661 0.991246 H 1.123978 -3.501829 0.255099 H -0.042092 -4.044332 1.453032 H -0.508355 -2.755378 0.502712 Methylamine-30water-NPT-pos-1_02652 FINAL SINGLE POINT ENERGY -95.741864313732 Magnitude (Debye) : 1.51102 N 0.908538 -2.255021 1.965379 H 1.416919 -1.542917 1.468262 H 0.164769 -1.708260 2.383389 C 0.365205 -3.183112 0.991064 H 1.120390 -3.512591 0.239309 H -0.057683 -4.045969 1.470832 H -0.507216 -2.742430 0.512298 Methylamine-30water-NPT-pos-1_02653 FINAL SINGLE POINT ENERGY -95.742127122381 Magnitude (Debye) : 1.51277 N 0.912200 -2.253816 1.971625 H 1.428525 -1.549238 1.463026 H 0.171525 -1.712019 2.401218 C 0.361405 -3.176926 0.990171 H 1.111214 -3.520070 0.231294 H -0.068237 -4.053293 1.490404 H -0.505524 -2.726123 0.517109 Methylamine-30water-NPT-pos-1_02654 FINAL SINGLE POINT ENERGY -95.742366985749 Magnitude (Debye) : 1.50314 N 0.915928 -2.252153 1.977770 H 1.443334 -1.556029 1.456197 H 0.175040 -1.719649 2.420379 C 0.357383 -3.171542 0.988901 H 1.095797 -3.523515 0.232358 H -0.071307 -4.060351 1.507636 H -0.504017 -2.706738 0.517011 Methylamine-30water-NPT-pos-1_02655 FINAL SINGLE POINT ENERGY -95.742595616323 Magnitude (Debye) : 1.48204 N 0.919761 -2.250061 1.983570 H 1.459274 -1.564199 1.449993 H 0.176253 -1.730560 2.439900 C 0.352933 -3.167167 0.987646 H 1.075617 -3.523060 0.241525 H -0.065801 -4.062770 1.519419 H -0.502701 -2.685273 0.512622 Methylamine-30water-NPT-pos-1_02656 FINAL SINGLE POINT ENERGY -95.742539799493 Magnitude (Debye) : 1.45233 N 0.923712 -2.247624 1.988824 H 1.474320 -1.574232 1.446484 H 0.176415 -1.744045 2.458776 C 0.347800 -3.163741 0.986809 H 1.054104 -3.519722 0.255656 H -0.052302 -4.058528 1.524262 H -0.500956 -2.663256 0.505169 Methylamine-30water-NPT-pos-1_02657 FINAL SINGLE POINT ENERGY -95.741917637200 Magnitude (Debye) : 1.41922 N 0.927751 -2.245009 1.993409 H 1.487086 -1.585730 1.447033 H 0.176773 -1.759236 2.476170 C 0.341739 -3.160954 0.986755 H 1.036041 -3.515188 0.270024 H -0.032989 -4.048141 1.522488 H -0.497932 -2.642415 0.496192 Methylamine-30water-NPT-pos-1_02658 FINAL SINGLE POINT ENERGY -95.740866056182 Magnitude (Debye) : 1.38844 N 0.931807 -2.242456 1.997289 H 1.497150 -1.597312 1.451993 H 0.178275 -1.775085 2.491589 C 0.334643 -3.158320 0.987703 H 1.026134 -3.511154 0.279802 H -0.011319 -4.034604 1.516188 H -0.492994 -2.624319 0.487193 Methylamine-30water-NPT-pos-1_02659 FINAL SINGLE POINT ENERGY -95.739832969939 Magnitude (Debye) : 1.36400 N 0.935771 -2.240254 2.000500 H 1.505073 -1.606813 1.460678 H 0.181402 -1.790411 2.504981 C 0.326695 -3.155299 0.989588 H 1.026875 -3.508306 0.282288 H 0.008589 -4.022870 1.508785 H -0.486049 -2.610069 0.479342 Methylamine-30water-NPT-pos-1_02660 FINAL SINGLE POINT ENERGY -95.739187616316 Magnitude (Debye) : 1.34686 N 0.939524 -2.238693 2.003109 H 1.512051 -1.611796 1.471697 H 0.186168 -1.804004 2.516721 C 0.318413 -3.151471 0.992038 H 1.037116 -3.505743 0.278346 H 0.022980 -4.018281 1.503897 H -0.477712 -2.600105 0.473273 Methylamine-30water-NPT-pos-1_02661 FINAL SINGLE POINT ENERGY -95.739123082158 Magnitude (Debye) : 1.33554 N 0.942967 -2.238004 2.005171 H 1.519209 -1.610328 1.483606 H 0.192272 -1.814773 2.527490 C 0.310505 -3.146724 0.994588 H 1.052727 -3.501501 0.271659 H 0.029648 -4.023860 1.503586 H -0.469307 -2.594152 0.469014 Methylamine-30water-NPT-pos-1_02662 FINAL SINGLE POINT ENERGY -95.739434345169 Magnitude (Debye) : 1.32784 N 0.946060 -2.238297 2.006688 H 1.526802 -1.601790 1.495618 H 0.199358 -1.821923 2.538061 C 0.303630 -3.141336 0.996949 H 1.068633 -3.493666 0.266646 H 0.028517 -4.038216 1.507156 H -0.462678 -2.591335 0.466076 Methylamine-30water-NPT-pos-1_02663 FINAL SINGLE POINT ENERGY -95.739796937318 Magnitude (Debye) : 1.32196 N 0.948829 -2.239538 2.007614 H 1.533835 -1.587231 1.507902 H 0.207297 -1.825125 2.549040 C 0.298265 -3.135859 0.999093 H 1.080574 -3.481144 0.266767 H 0.021157 -4.056202 1.511731 H -0.459765 -2.590480 0.463724 Methylamine-30water-NPT-pos-1_02664 FINAL SINGLE POINT ENERGY -95.740334273569 Magnitude (Debye) : 1.31626 N 0.951337 -2.241564 2.007904 H 1.538433 -1.569004 1.521210 H 0.216331 -1.824623 2.560677 C 0.294646 -3.130861 1.001146 H 1.085998 -3.463893 0.273733 H 0.009771 -4.071606 1.513964 H -0.461981 -2.590570 0.461412 Methylamine-30water-NPT-pos-1_02665 FINAL SINGLE POINT ENERGY -95.741349612585 Magnitude (Debye) : 1.30915 N 0.953633 -2.244151 2.007575 H 1.538667 -1.549906 1.536181 H 0.226984 -1.821204 2.572831 C 0.292755 -3.126711 1.003267 H 1.084397 -3.442862 0.287268 H -0.003562 -4.079499 1.511413 H -0.469635 -2.591142 0.459196 Methylamine-30water-NPT-pos-1_02666 FINAL SINGLE POINT ENERGY -95.742646169865 Magnitude (Debye) : 1.29962 N 0.955726 -2.247073 2.006741 H 1.533323 -1.532329 1.552785 H 0.239778 -1.816065 2.585107 C 0.292317 -3.123488 1.005587 H 1.077396 -3.419844 0.305094 H -0.017274 -4.077330 1.503102 H -0.481754 -2.592389 0.457864 Methylamine-30water-NPT-pos-1_02667 FINAL SINGLE POINT ENERGY -95.743554696163 Magnitude (Debye) : 1.28846 N 0.957583 -2.250153 2.005605 H 1.522320 -1.517684 1.570099 H 0.254890 -1.810584 2.597080 C 0.292848 -3.120993 1.008212 H 1.068569 -3.397234 0.323159 H -0.030466 -4.065218 1.489597 H -0.496406 -2.594891 0.458655 Methylamine-30water-NPT-pos-1_02668 FINAL SINGLE POINT ENERGY -95.743649102189 Magnitude (Debye) : 1.27863 N 0.959144 -2.253281 2.004419 H 1.506738 -1.506162 1.586384 H 0.271897 -1.806100 2.608515 C 0.293778 -3.118805 1.011204 H 1.062565 -3.377561 0.336487 H -0.042994 -4.045909 1.472874 H -0.511326 -2.599142 0.462747 Methylamine-30water-NPT-pos-1_02669 FINAL SINGLE POINT ENERGY -95.743213339413 Magnitude (Debye) : 1.27432 N 0.960343 -2.256408 2.003433 H 1.488504 -1.496879 1.599414 H 0.289724 -1.803720 2.619509 C 0.294659 -3.116378 1.014498 H 1.063156 -3.362768 0.340957 H -0.055427 -4.024410 1.455989 H -0.524524 -2.605155 0.470786 Methylamine-30water-NPT-pos-1_02670 FINAL SINGLE POINT ENERGY -95.742850501495 Magnitude (Debye) : 1.27886 N 0.961140 -2.259515 2.002841 H 1.469790 -1.488429 1.607011 H 0.306808 -1.804220 2.630496 C 0.295359 -3.113209 1.017822 H 1.070955 -3.353548 0.335375 H -0.068721 -4.006850 1.442369 H -0.534710 -2.612274 0.482627 Methylamine-30water-NPT-pos-1_02671 FINAL SINGLE POINT ENERGY -95.742868786787 Magnitude (Debye) : 1.29274 N 0.961551 -2.262565 2.002751 H 1.452258 -1.479768 1.607670 H 0.321450 -1.808044 2.642094 C 0.296073 -3.109034 1.020752 H 1.082796 -3.349327 0.322115 H -0.083398 -3.998238 1.434631 H -0.541505 -2.619229 0.497334 Methylamine-30water-NPT-pos-1_02672 FINAL SINGLE POINT ENERGY -95.743116632164 Magnitude (Debye) : 1.31287 N 0.961662 -2.265457 2.003181 H 1.436517 -1.470984 1.601055 H 0.332265 -1.815399 2.654803 C 0.297103 -3.103987 1.022916 H 1.093480 -3.348860 0.305686 H -0.098580 -3.999994 1.433443 H -0.545436 -2.624379 0.513396 Methylamine-30water-NPT-pos-1_02673 FINAL SINGLE POINT ENERGY -95.743231598818 Magnitude (Debye) : 1.33340 N 0.961605 -2.268021 2.004085 H 1.422118 -1.463407 1.588111 H 0.338545 -1.826357 2.668692 C 0.298630 -3.098584 1.024144 H 1.098153 -3.350865 0.290656 H -0.111783 -4.009370 1.437387 H -0.547673 -2.626078 0.529098 Methylamine-30water-NPT-pos-1_02674 FINAL SINGLE POINT ENERGY -95.743228628483 Magnitude (Debye) : 1.34803 N 0.961508 -2.270071 2.005396 H 1.408063 -1.458950 1.570762 H 0.340377 -1.840916 2.683234 C 0.300635 -3.093506 1.024477 H 1.093773 -3.354349 0.280280 H -0.119853 -4.021294 1.443921 H -0.549524 -2.623093 0.542959 Methylamine-30water-NPT-pos-1_02675 FINAL SINGLE POINT ENERGY -95.743457685596 Magnitude (Debye) : 1.35253 N 0.961464 -2.271473 2.007053 H 1.393434 -1.459162 1.551365 H 0.338502 -1.858955 2.697389 C 0.302925 -3.089365 1.024087 H 1.079624 -3.358708 0.275893 H -0.120227 -4.030808 1.450548 H -0.551851 -2.614941 0.554107 Methylamine-30water-NPT-pos-1_02676 FINAL SINGLE POINT ENERGY -95.743964825595 Magnitude (Debye) : 1.34639 N 0.961504 -2.272200 2.009017 H 1.377829 -1.464491 1.532170 H 0.333982 -1.880123 2.709903 C 0.305155 -3.086547 1.023219 H 1.057353 -3.363763 0.276714 H -0.111718 -4.034556 1.455533 H -0.554658 -2.602062 0.562456 Methylamine-30water-NPT-pos-1_02677 FINAL SINGLE POINT ENERGY -95.744222823228 Magnitude (Debye) : 1.33315 N 0.961618 -2.272345 2.011255 H 1.361516 -1.473958 1.514894 H 0.327831 -1.903739 2.719672 C 0.306882 -3.085146 1.022172 H 1.030709 -3.369766 0.279909 H -0.094752 -4.031346 1.458189 H -0.557112 -2.585714 0.568606 Methylamine-30water-NPT-pos-1_02678 FINAL SINGLE POINT ENERGY -95.743704133463 Magnitude (Debye) : 1.31933 N 0.961766 -2.272094 2.013724 H 1.345327 -1.485257 1.500514 H 0.320739 -1.928752 2.726042 C 0.307645 -3.084964 1.021255 H 1.004790 -3.377289 0.281161 H -0.071283 -4.022263 1.458961 H -0.557958 -2.567661 0.573517 Methylamine-30water-NPT-pos-1_02679 FINAL SINGLE POINT ENERGY -95.742499212937 Magnitude (Debye) : 1.31217 N 0.961909 -2.271682 2.016347 H 1.330367 -1.495275 1.489319 H 0.312957 -1.953818 2.728961 C 0.307123 -3.085573 1.020696 H 0.984455 -3.386806 0.276167 H -0.044481 -4.010535 1.459358 H -0.556087 -2.549790 0.578144 Methylamine-30water-NPT-pos-1_02680 FINAL SINGLE POINT ENERGY -95.741192994364 Magnitude (Debye) : 1.31675 N 0.962038 -2.271327 2.019008 H 1.317573 -1.500968 1.481261 H 0.304349 -1.977476 2.728946 C 0.305297 -3.086473 1.020503 H 0.972271 -3.398014 0.262863 H -0.018135 -4.000913 1.461618 H -0.550997 -2.533772 0.583149 Methylamine-30water-NPT-pos-1_02681 FINAL SINGLE POINT ENERGY -95.740203364263 Magnitude (Debye) : 1.33390 N 0.962188 -2.271169 2.021542 H 1.307302 -1.500331 1.476500 H 0.294610 -1.998362 2.726858 C 0.302483 -3.087292 1.020429 H 0.967442 -3.409454 0.242809 H 0.004309 -3.998090 1.467877 H -0.543047 -2.520829 0.588754 Methylamine-30water-NPT-pos-1_02682 FINAL SINGLE POINT ENERGY -95.739566342454 Magnitude (Debye) : 1.36029 N 0.962424 -2.271229 2.023750 H 1.299156 -1.492990 1.475747 H 0.283583 -2.015421 2.723551 C 0.299191 -3.087959 1.020133 H 0.966730 -3.418960 0.220394 H 0.020730 -4.004376 1.478985 H -0.533505 -2.511594 0.594728 Methylamine-30water-NPT-pos-1_02683 FINAL SINGLE POINT ENERGY -95.739077389428 Magnitude (Debye) : 1.39066 N 0.962799 -2.271423 2.025446 H 1.292174 -1.480106 1.480138 H 0.271555 -2.028048 2.719554 C 0.295923 -3.088752 1.019405 H 0.966359 -3.424553 0.200716 H 0.030717 -4.018244 1.493764 H -0.524380 -2.506095 0.600491 Methylamine-30water-NPT-pos-1_02684 FINAL SINGLE POINT ENERGY -95.738712814711 Magnitude (Debye) : 1.42005 N 0.963324 -2.271620 2.026508 H 1.285260 -1.463714 1.490723 H 0.259367 -2.036130 2.714961 C 0.293072 -3.090164 1.018262 H 0.963449 -3.425066 0.187811 H 0.035097 -4.035170 1.509448 H -0.518021 -2.503908 0.605318 Methylamine-30water-NPT-pos-1_02685 FINAL SINGLE POINT ENERGY -95.738828649322 Magnitude (Debye) : 1.44498 N 0.963949 -2.271695 2.026907 H 1.277598 -1.445934 1.507910 H 0.248253 -2.040004 2.709603 C 0.290875 -3.092667 1.016896 H 0.956673 -3.420325 0.183756 H 0.035146 -4.049901 1.522890 H -0.516499 -2.504487 0.608635 Methylamine-30water-NPT-pos-1_02686 FINAL SINGLE POINT ENERGY -95.739673713417 Magnitude (Debye) : 1.46353 N 0.964574 -2.271563 2.026702 H 1.268888 -1.428365 1.531159 H 0.239468 -2.040344 2.703354 C 0.289386 -3.096513 1.015583 H 0.946433 -3.411097 0.188342 H 0.032052 -4.058346 1.531616 H -0.520935 -2.507574 0.610311 Methylamine-30water-NPT-pos-1_02687 FINAL SINGLE POINT ENERGY -95.740904279667 Magnitude (Debye) : 1.47521 N 0.965078 -2.271187 2.025999 H 1.259373 -1.411810 1.558956 H 0.233908 -2.038028 2.696440 C 0.288451 -3.101632 1.014632 H 0.934837 -3.398936 0.199028 H 0.026688 -4.058471 1.534359 H -0.531110 -2.513434 0.610788 Methylamine-30water-NPT-pos-1_02688 FINAL SINGLE POINT ENERGY -95.741844826285 Magnitude (Debye) : 1.48087 N 0.965339 -2.270566 2.024913 H 1.249719 -1.396306 1.589043 H 0.231839 -2.034008 2.689596 C 0.287740 -3.107635 1.014340 H 0.925349 -3.385936 0.211313 H 0.019534 -4.050559 1.531232 H -0.545566 -2.522743 0.610931 Methylamine-30water-NPT-pos-1_02689 FINAL SINGLE POINT ENERGY -95.742228771790 Magnitude (Debye) : 1.48258 N 0.965269 -2.269721 2.023546 H 1.240783 -1.381455 1.618836 H 0.232832 -2.029219 2.684017 C 0.286864 -3.113901 1.014926 H 0.921805 -3.374254 0.219995 H 0.010660 -4.037199 1.523725 H -0.562149 -2.536210 0.611691 Methylamine-30water-NPT-pos-1_02690 FINAL SINGLE POINT ENERGY -95.742327779852 Magnitude (Debye) : 1.48277 N 0.964823 -2.268676 2.021980 H 1.233345 -1.366954 1.645883 H 0.235924 -2.024517 2.681112 C 0.285563 -3.119732 1.016398 H 0.926639 -3.365390 0.221446 H -0.000230 -4.022950 1.514487 H -0.578654 -2.554147 0.613739 Methylamine-30water-NPT-pos-1_02691 FINAL SINGLE POINT ENERGY -95.742405570361 Magnitude (Debye) : 1.48310 N 0.963989 -2.267428 2.020280 H 1.227881 -1.353081 1.668226 H 0.240006 -2.020668 2.682099 C 0.283855 -3.124519 1.018463 H 0.939273 -3.359706 0.215689 H -0.013535 -4.013276 1.506688 H -0.593367 -2.576202 0.617242 Methylamine-30water-NPT-pos-1_02692 FINAL SINGLE POINT ENERGY -95.742508194602 Magnitude (Debye) : 1.48350 N 0.962765 -2.265941 2.018517 H 1.224472 -1.340843 1.684530 H 0.244284 -2.018365 2.687585 C 0.282014 -3.127908 1.020637 H 0.956178 -3.356644 0.206318 H -0.029182 -4.012496 1.502845 H -0.605388 -2.601297 0.621812 Methylamine-30water-NPT-pos-1_02693 FINAL SINGLE POINT ENERGY -95.742594377198 Magnitude (Debye) : 1.48197 N 0.961128 -2.264160 2.016784 H 1.222848 -1.331681 1.694035 H 0.248594 -2.018233 2.697317 C 0.280377 -3.129926 1.022516 H 0.972605 -3.355401 0.198380 H -0.045946 -4.021607 1.503653 H -0.614744 -2.627775 0.626605 Methylamine-30water-NPT-pos-1_02694 FINAL SINGLE POINT ENERGY -95.742579762678 Magnitude (Debye) : 1.47497 N 0.959028 -2.262061 2.015199 H 1.222543 -1.326929 1.696429 H 0.253388 -2.020767 2.710231 C 0.279181 -3.130963 1.023960 H 0.984440 -3.355418 0.196152 H -0.061330 -4.037811 1.507797 H -0.622244 -2.653699 0.630533 Methylamine-30water-NPT-pos-1_02695 FINAL SINGLE POINT ENERGY -95.742585389862 Magnitude (Debye) : 1.45874 N 0.956401 -2.259671 2.013883 H 1.223035 -1.327304 1.691716 H 0.259423 -2.026206 2.724791 C 0.278500 -3.131570 1.025084 H 0.989278 -3.356505 0.201924 H -0.072283 -4.056200 1.512934 H -0.629064 -2.677216 0.632537 Methylamine-30water-NPT-pos-1_02696 FINAL SINGLE POINT ENERGY -95.742891458006 Magnitude (Debye) : 1.43081 N 0.953190 -2.257084 2.012922 H 1.223862 -1.332636 1.680151 H 0.267337 -2.034406 2.739436 C 0.278247 -3.132239 1.026156 H 0.986809 -3.358784 0.215600 H -0.076193 -4.071950 1.516891 H -0.636161 -2.696913 0.631882 Methylamine-30water-NPT-pos-1_02697 FINAL SINGLE POINT ENERGY -95.743484458509 Magnitude (Debye) : 1.39110 N 0.949372 -2.254439 2.012334 H 1.224665 -1.341918 1.662226 H 0.277313 -2.044779 2.752986 C 0.278184 -3.133251 1.027515 H 0.978843 -3.362638 0.234722 H -0.071551 -4.081704 1.518371 H -0.643761 -2.712042 0.628375 Methylamine-30water-NPT-pos-1_02698 FINAL SINGLE POINT ENERGY -95.744045920332 Magnitude (Debye) : 1.34227 N 0.944982 -2.251902 2.012062 H 1.225153 -1.353653 1.638726 H 0.288925 -2.056315 2.764906 C 0.277949 -3.134657 1.029511 H 0.968976 -3.368651 0.254901 H -0.058210 -4.084105 1.517206 H -0.651182 -2.722553 0.622423 Methylamine-30water-NPT-pos-1_02699 FINAL SINGLE POINT ENERGY -95.744368537747 Magnitude (Debye) : 1.28955 N 0.940126 -2.249626 2.011975 H 1.225017 -1.366383 1.610822 H 0.301174 -2.067693 2.775360 C 0.277148 -3.136304 1.032429 H 0.961602 -3.377416 0.270966 H -0.037383 -4.079952 1.514375 H -0.657098 -2.728943 0.614895 Methylamine-30water-NPT-pos-1_02700 FINAL SINGLE POINT ENERGY -95.744485922122 Magnitude (Debye) : 1.23991 N 0.934973 -2.247715 2.011883 H 1.223829 -1.379149 1.580143 H 0.312730 -2.077458 2.784994 C 0.275531 -3.137914 1.036351 H 0.960110 -3.389053 0.279004 H -0.011441 -4.072111 1.511875 H -0.660050 -2.732026 0.606870 Methylamine-30water-NPT-pos-1_02701 FINAL SINGLE POINT ENERGY -95.744302571991 Magnitude (Debye) : 1.20025 N 0.929727 -2.246203 2.011571 H 1.221031 -1.391623 1.548752 H 0.322338 -2.084251 2.794473 C 0.273143 -3.139186 1.041045 H 0.965098 -3.402684 0.278321 H 0.016542 -4.065001 1.512351 H -0.658957 -2.732712 0.599370 Methylamine-30water-NPT-pos-1_02702 FINAL SINGLE POINT ENERGY -95.743689751376 Magnitude (Debye) : 1.17506 N 0.924590 -2.245072 2.010860 H 1.216070 -1.403830 1.518925 H 0.329254 -2.087032 2.803952 C 0.270319 -3.139937 1.046033 H 0.974159 -3.416439 0.271658 H 0.043518 -4.063202 1.518285 H -0.653502 -2.731850 0.593180 Methylamine-30water-NPT-pos-1_02703 FINAL SINGLE POINT ENERGY -95.742812926503 Magnitude (Debye) : 1.16489 N 0.919722 -2.244287 2.009665 H 1.208569 -1.415696 1.492769 H 0.333460 -2.085223 2.812751 C 0.267514 -3.140236 1.050828 H 0.983416 -3.428092 0.263499 H 0.067228 -4.069286 1.530850 H -0.644324 -2.730124 0.588727 Methylamine-30water-NPT-pos-1_02704 FINAL SINGLE POINT ENERGY -95.741868971131 Magnitude (Debye) : 1.16701 N 0.915228 -2.243811 2.008001 H 1.198468 -1.426689 1.471838 H 0.335532 -2.078731 2.819480 C 0.265140 -3.140458 1.055164 H 0.989317 -3.435806 0.258089 H 0.086522 -4.082267 1.549137 H -0.632997 -2.727989 0.586057 Methylamine-30water-NPT-pos-1_02705 FINAL SINGLE POINT ENERGY -95.740971367603 Magnitude (Debye) : 1.17751 N 0.911162 -2.243615 2.005957 H 1.186064 -1.435721 1.456883 H 0.336246 -2.067878 2.822543 C 0.263486 -3.141170 1.059042 H 0.989683 -3.438535 0.258235 H 0.101055 -4.098115 1.570463 H -0.621747 -2.725674 0.584901 Methylamine-30water-NPT-pos-1_02706 FINAL SINGLE POINT ENERGY -95.740397244541 Magnitude (Debye) : 1.19308 N 0.907548 -2.243658 2.003641 H 1.171937 -1.441327 1.447820 H 0.336150 -2.053268 2.820759 C 0.262687 -3.142913 1.062657 H 0.984075 -3.436124 0.264856 H 0.110795 -4.111824 1.591510 H -0.612926 -2.723286 0.584877 Methylamine-30water-NPT-pos-1_02707 FINAL SINGLE POINT ENERGY -95.740402952838 Magnitude (Debye) : 1.21163 N 0.904410 -2.243881 2.001143 H 1.156802 -1.442080 1.443928 H 0.335269 -2.035668 2.813807 C 0.262698 -3.146024 1.066288 H 0.973825 -3.429295 0.276874 H 0.115742 -4.119315 1.609407 H -0.608345 -2.721022 0.585781 Methylamine-30water-NPT-pos-1_02708 FINAL SINGLE POINT ENERGY -95.740922106529 Magnitude (Debye) : 1.23231 N 0.901787 -2.244189 1.998509 H 1.141330 -1.437131 1.444201 H 0.333046 -2.015908 2.802365 C 0.263269 -3.150557 1.070224 H 0.961863 -3.419542 0.291344 H 0.115868 -4.118436 1.622354 H -0.608741 -2.719361 0.587833 Methylamine-30water-NPT-pos-1_02709 FINAL SINGLE POINT ENERGY -95.741676683719 Magnitude (Debye) : 1.25554 N 0.899740 -2.244432 1.995743 H 1.126006 -1.426649 1.447697 H 0.328519 -1.994833 2.787862 C 0.263985 -3.156281 1.074705 H 0.952113 -3.408871 0.304025 H 0.111148 -4.109275 1.629871 H -0.613632 -2.719096 0.591677 Methylamine-30water-NPT-pos-1_02710 FINAL SINGLE POINT ENERGY -95.742493887895 Magnitude (Debye) : 1.28299 N 0.898330 -2.244406 1.992833 H 1.111116 -1.411953 1.453701 H 0.320711 -1.973347 2.771950 C 0.264394 -3.162745 1.079828 H 0.948201 -3.399263 0.310781 H 0.101579 -4.094178 1.632869 H -0.621619 -2.721154 0.598134 Methylamine-30water-NPT-pos-1_02711 FINAL SINGLE POINT ENERGY -95.743196443313 Magnitude (Debye) : 1.31684 N 0.897594 -2.243873 1.989806 H 1.096866 -1.395208 1.461632 H 0.309096 -1.952529 2.755894 C 0.264200 -3.169389 1.085431 H 0.951681 -3.392063 0.309574 H 0.087207 -4.077475 1.633538 H -0.630936 -2.726312 0.607830 Methylamine-30water-NPT-pos-1_02712 FINAL SINGLE POINT ENERGY -95.743494097735 Magnitude (Debye) : 1.35804 N 0.897513 -2.242615 1.986773 H 1.083522 -1.378836 1.470827 H 0.293902 -1.933726 2.740216 C 0.263390 -3.175680 1.091068 H 0.961016 -3.387725 0.301700 H 0.068199 -4.064566 1.634844 H -0.640001 -2.734934 0.620903 Methylamine-30water-NPT-pos-1_02713 FINAL SINGLE POINT ENERGY -95.743416183631 Magnitude (Debye) : 1.40507 N 0.898003 -2.240468 1.983920 H 1.071511 -1.364887 1.480348 H 0.276103 -1.918477 2.724766 C 0.262188 -3.181254 1.096177 H 0.972317 -3.386124 0.291070 H 0.045093 -4.060001 1.639402 H -0.647823 -2.746814 0.636889 Methylamine-30water-NPT-pos-1_02714 FINAL SINGLE POINT ENERGY -95.743225818977 Magnitude (Debye) : 1.45399 N 0.898922 -2.237355 1.981465 H 1.061398 -1.354588 1.488940 H 0.257112 -1.908245 2.709138 C 0.260892 -3.186032 1.100341 H 0.981161 -3.387034 0.282227 H 0.019224 -4.065211 1.648113 H -0.654207 -2.761163 0.654767 Methylamine-30water-NPT-pos-1_02715 FINAL SINGLE POINT ENERGY -95.742968043102 Magnitude (Debye) : 1.49957 N 0.900095 -2.233295 1.979590 H 1.053800 -1.348176 1.495140 H 0.238348 -1.904078 2.693129 C 0.259720 -3.190236 1.103457 H 0.984109 -3.390375 0.278665 H -0.007053 -4.077724 1.659660 H -0.659726 -2.776725 0.673142 Methylamine-30water-NPT-pos-1_02716 FINAL SINGLE POINT ENERGY -95.742625197968 Magnitude (Debye) : 1.53672 N 0.901343 -2.228402 1.978410 H 1.049243 -1.345023 1.497508 H 0.220871 -1.906330 2.677020 C 0.258754 -3.194239 1.105699 H 0.979446 -3.396253 0.281993 H -0.030733 -4.092657 1.671386 H -0.665432 -2.792028 0.690505 Methylamine-30water-NPT-pos-1_02717 FINAL SINGLE POINT ENERGY -95.742354484337 Magnitude (Debye) : 1.56166 N 0.902510 -2.222867 1.977947 H 1.048011 -1.344036 1.494939 H 0.205198 -1.914555 2.661624 C 0.257941 -3.198380 1.107412 H 0.967412 -3.404950 0.291681 H -0.048918 -4.105031 1.680694 H -0.672366 -2.805701 0.705536 Methylamine-30water-NPT-pos-1_02718 FINAL SINGLE POINT ENERGY -95.742260832398 Magnitude (Debye) : 1.57286 N 0.903484 -2.216918 1.978134 H 1.050011 -1.344214 1.486969 H 0.191310 -1.927543 2.648120 C 0.257089 -3.202823 1.109008 H 0.950120 -3.416917 0.305138 H -0.059478 -4.111344 1.685983 H -0.681002 -2.816770 0.717376 Methylamine-30water-NPT-pos-1_02719 FINAL SINGLE POINT ENERGY -95.742254492131 Magnitude (Debye) : 1.57142 N 0.904197 -2.210775 1.978812 H 1.054709 -1.345127 1.473995 H 0.178868 -1.943525 2.637734 C 0.255902 -3.207513 1.110893 H 0.931127 -3.432715 0.318189 H -0.061419 -4.110213 1.687036 H -0.690906 -2.824820 0.725736 Methylamine-30water-NPT-pos-1_02720 FINAL SINGLE POINT ENERGY -95.742267751027 Magnitude (Debye) : 1.56075 N 0.904613 -2.204630 1.979773 H 1.061174 -1.347056 1.457287 H 0.167567 -1.960482 2.631371 C 0.254071 -3.212202 1.113373 H 0.914372 -3.452813 0.326267 H -0.055007 -4.102526 1.685097 H -0.700810 -2.829986 0.730840 Methylamine-30water-NPT-pos-1_02721 FINAL SINGLE POINT ENERGY -95.742226740663 Magnitude (Debye) : 1.54579 N 0.904719 -2.198653 1.980809 H 1.068244 -1.350715 1.438731 H 0.157502 -1.976481 2.629289 C 0.251438 -3.216532 1.116522 H 0.902525 -3.477123 0.326364 H -0.041718 -4.091348 1.682779 H -0.709050 -2.832809 0.733235 Methylamine-30water-NPT-pos-1_02722 FINAL SINGLE POINT ENERGY -95.741910169197 Magnitude (Debye) : 1.53157 N 0.904499 -2.193010 1.981760 H 1.074754 -1.356720 1.420392 H 0.149324 -1.989895 2.630999 C 0.248120 -3.220134 1.120094 H 0.895687 -3.504501 0.318649 H -0.023911 -4.081338 1.683642 H -0.714113 -2.834032 0.733588 Methylamine-30water-NPT-pos-1_02723 FINAL SINGLE POINT ENERGY -95.741344646269 Magnitude (Debye) : 1.52145 N 0.903934 -2.187874 1.982523 H 1.079743 -1.365115 1.404033 H 0.144074 -1.999482 2.635434 C 0.244472 -3.222748 1.123614 H 0.891615 -3.532718 0.306356 H -0.004146 -4.077231 1.691163 H -0.715097 -2.834415 0.732549 Methylamine-30water-NPT-pos-1_02724 FINAL SINGLE POINT ENERGY -95.740902446284 Magnitude (Debye) : 1.51598 N 0.903005 -2.183422 1.983044 H 1.082602 -1.375130 1.390769 H 0.142773 -2.004365 2.641328 C 0.240911 -3.224345 1.126637 H 0.887205 -3.559036 0.294051 H 0.015670 -4.081471 1.707128 H -0.711979 -2.834588 0.730675 Methylamine-30water-NPT-pos-1_02725 FINAL SINGLE POINT ENERGY -95.740665631517 Magnitude (Debye) : 1.51335 N 0.901712 -2.179826 1.983290 H 1.083112 -1.385242 1.380947 H 0.146003 -2.003996 2.647632 C 0.237779 -3.225200 1.128991 H 0.879951 -3.580937 0.285828 H 0.034691 -4.092588 1.730482 H -0.705697 -2.834958 0.728377 Methylamine-30water-NPT-pos-1_02726 FINAL SINGLE POINT ENERGY -95.740409767529 Magnitude (Debye) : 1.51091 N 0.900090 -2.177244 1.983229 H 1.081396 -1.393520 1.374254 H 0.153639 -1.998134 2.653796 C 0.235296 -3.225797 1.130829 H 0.868693 -3.596649 0.284251 H 0.052755 -4.105941 1.757741 H -0.698009 -2.835688 0.725910 Methylamine-30water-NPT-pos-1_02727 FINAL SINGLE POINT ENERGY -95.740179109812 Magnitude (Debye) : 1.50634 N 0.898213 -2.175782 1.982812 H 1.077779 -1.398183 1.370048 H 0.164841 -1.986833 2.659842 C 0.233576 -3.226621 1.132523 H 0.853831 -3.605393 0.289959 H 0.069727 -4.116113 1.784578 H -0.691111 -2.836753 0.723424 Methylamine-30water-NPT-pos-1_02728 FINAL SINGLE POINT ENERGY -95.740222499200 Magnitude (Debye) : 1.49810 N 0.896187 -2.175462 1.981957 H 1.072626 -1.398190 1.367784 H 0.178301 -1.970441 2.666190 C 0.232605 -3.227969 1.134542 H 0.837257 -3.607470 0.301587 H 0.085162 -4.118941 1.807311 H -0.687029 -2.838104 0.721118 Methylamine-30water-NPT-pos-1_02729 FINAL SINGLE POINT ENERGY -95.740629867173 Magnitude (Debye) : 1.48555 N 0.894130 -2.176200 1.980567 H 1.066238 -1.393623 1.367312 H 0.192679 -1.949657 2.673288 C 0.232220 -3.229879 1.137353 H 0.822092 -3.604206 0.315956 H 0.098295 -4.112474 1.823693 H -0.687010 -2.839873 0.719418 Methylamine-30water-NPT-pos-1_02730 FINAL SINGLE POINT ENERGY -95.741286946140 Magnitude (Debye) : 1.46935 N 0.892143 -2.177809 1.978575 H 1.058858 -1.385654 1.368867 H 0.207066 -1.925614 2.681203 C 0.232118 -3.232149 1.141340 H 0.812057 -3.597630 0.328762 H 0.108188 -4.097211 1.833217 H -0.691165 -2.842493 0.719042 Methylamine-30water-NPT-pos-1_02731 FINAL SINGLE POINT ENERGY -95.742048154428 Magnitude (Debye) : 1.45192 N 0.890297 -2.180035 1.976001 H 1.050746 -1.376124 1.372765 H 0.221215 -1.899948 2.689393 C 0.231953 -3.234422 1.146684 H 0.810297 -3.589740 0.336092 H 0.113881 -4.076042 1.837183 H -0.698547 -2.846637 0.720862 Methylamine-30water-NPT-pos-1_02732 FINAL SINGLE POINT ENERGY -95.742653981298 Magnitude (Debye) : 1.43668 N 0.888625 -2.182580 1.972953 H 1.042268 -1.366949 1.379014 H 0.235393 -1.874724 2.696819 C 0.231484 -3.236276 1.153220 H 0.817927 -3.581603 0.336389 H 0.114544 -4.053889 1.838532 H -0.707586 -2.852987 0.725634 Methylamine-30water-NPT-pos-1_02733 FINAL SINGLE POINT ENERGY -95.742874912363 Magnitude (Debye) : 1.42651 N 0.887142 -2.185146 1.969602 H 1.033929 -1.359606 1.387045 H 0.249968 -1.852187 2.702378 C 0.230668 -3.237329 1.160423 H 0.833330 -3.572991 0.331456 H 0.109642 -4.036700 1.841149 H -0.716646 -2.861961 0.733729 Methylamine-30water-NPT-pos-1_02734 FINAL SINGLE POINT ENERGY -95.742971195099 Magnitude (Debye) : 1.42234 N 0.885865 -2.187476 1.966145 H 1.026356 -1.354835 1.395660 H 0.264979 -1.834394 2.705390 C 0.229632 -3.237345 1.167621 H 0.852848 -3.562930 0.325490 H 0.099177 -4.029443 1.848284 H -0.724520 -2.873530 0.744996 Methylamine-30water-NPT-pos-1_02735 FINAL SINGLE POINT ENERGY -95.743254800436 Magnitude (Debye) : 1.42290 N 0.884826 -2.189389 1.962766 H 1.020225 -1.352614 1.403207 H 0.279912 -1.822846 2.705949 C 0.228561 -3.236362 1.174328 H 0.872266 -3.550570 0.323085 H 0.083967 -4.033744 1.860613 H -0.730732 -2.887171 0.758774 Methylamine-30water-NPT-pos-1_02736 FINAL SINGLE POINT ENERGY -95.743515961401 Magnitude (Debye) : 1.42522 N 0.884079 -2.190794 1.959612 H 1.016139 -1.352379 1.407907 H 0.293702 -1.818241 2.704991 C 0.227594 -3.234718 1.180428 H 0.888051 -3.535728 0.327604 H 0.065751 -4.047096 1.875621 H -0.735590 -2.901950 0.774007 Methylamine-30water-NPT-pos-1_02737 FINAL SINGLE POINT ENERGY -95.743501309773 Magnitude (Debye) : 1.42533 N 0.883690 -2.191660 1.956776 H 1.014494 -1.353432 1.408284 H 0.304946 -1.820408 2.704074 C 0.226778 -3.232898 1.186105 H 0.898035 -3.519002 0.340407 H 0.046900 -4.064447 1.889044 H -0.739996 -2.916689 0.789438 Methylamine-30water-NPT-pos-1_02738 FINAL SINGLE POINT ENERGY -95.743342801513 Magnitude (Debye) : 1.41943 N 0.883719 -2.191986 1.954301 H 1.015370 -1.355372 1.403567 H 0.312285 -1.828459 2.704886 C 0.226054 -3.231350 1.191686 H 0.901693 -3.501699 0.360615 H 0.029874 -4.080583 1.896933 H -0.745032 -2.930181 0.803847 Methylamine-30water-NPT-pos-1_02739 FINAL SINGLE POINT ENERGY -95.743233151930 Magnitude (Debye) : 1.40522 N 0.884200 -2.191769 1.952218 H 1.018473 -1.358349 1.393917 H 0.314907 -1.841126 2.708581 C 0.225248 -3.230375 1.197523 H 0.900198 -3.485685 0.385204 H 0.016747 -4.091718 1.896929 H -0.751470 -2.941402 0.816285 Methylamine-30water-NPT-pos-1_02740 FINAL SINGLE POINT ENERGY -95.743168897041 Magnitude (Debye) : 1.38292 N 0.885119 -2.190998 1.950588 H 1.023175 -1.362977 1.380371 H 0.312944 -1.857116 2.715208 C 0.224078 -3.230100 1.203921 H 0.896162 -3.473126 0.409470 H 0.008908 -4.096119 1.888661 H -0.759378 -2.949650 0.826220 Methylamine-30water-NPT-pos-1_02741 FINAL SINGLE POINT ENERGY -95.743098857981 Magnitude (Debye) : 1.35563 N 0.886404 -2.189670 1.949521 H 1.028629 -1.369946 1.364537 H 0.307548 -1.875272 2.723572 C 0.222224 -3.230482 1.211056 H 0.892763 -3.466029 0.428202 H 0.006901 -4.094260 1.873710 H -0.768016 -2.954569 0.833556 Methylamine-30water-NPT-pos-1_02742 FINAL SINGLE POINT ENERGY -95.742956382843 Magnitude (Debye) : 1.32877 N 0.887941 -2.187815 1.949147 H 1.033936 -1.379571 1.348165 H 0.300536 -1.894480 2.731671 C 0.219477 -3.231324 1.218846 H 0.892199 -3.465593 0.437580 H 0.010370 -4.088778 1.855401 H -0.776071 -2.956093 0.838537 Methylamine-30water-NPT-pos-1_02743 FINAL SINGLE POINT ENERGY -95.742546427920 Magnitude (Debye) : 1.30861 N 0.889600 -2.185522 1.949572 H 1.038312 -1.391488 1.332745 H 0.293800 -1.913498 2.737471 C 0.215878 -3.232319 1.226857 H 0.894273 -3.471713 0.436889 H 0.018156 -4.084114 1.838322 H -0.782085 -2.954371 0.841605 Methylamine-30water-NPT-pos-1_02744 FINAL SINGLE POINT ENERGY -95.741893813505 Magnitude (Debye) : 1.29988 N 0.891271 -2.182957 1.950837 H 1.041199 -1.404613 1.319261 H 0.288745 -1.930864 2.739639 C 0.211724 -3.233136 1.234400 H 0.896385 -3.483027 0.428613 H 0.028671 -4.085295 1.827221 H -0.784889 -2.949721 0.843303 Methylamine-30water-NPT-pos-1_02745 FINAL SINGLE POINT ENERGY -95.741491149684 Magnitude (Debye) : 1.30400 N 0.892888 -2.180341 1.952899 H 1.042313 -1.417363 1.308132 H 0.285933 -1.944944 2.737984 C 0.207424 -3.233579 1.240810 H 0.894956 -3.497462 0.416925 H 0.040527 -4.095559 1.825230 H -0.783922 -2.942603 0.844220 Methylamine-30water-NPT-pos-1_02746 FINAL SINGLE POINT ENERGY -95.741481741889 Magnitude (Debye) : 1.31906 N 0.894440 -2.177920 1.955623 H 1.041609 -1.428045 1.299355 H 0.284979 -1.954087 2.733513 C 0.203340 -3.233741 1.245710 H 0.887008 -3.512867 0.405903 H 0.052991 -4.114083 1.832406 H -0.779411 -2.933569 0.844941 Methylamine-30water-NPT-pos-1_02747 FINAL SINGLE POINT ENERGY -95.741493852386 Magnitude (Debye) : 1.34155 N 0.895969 -2.175913 1.958795 H 1.039204 -1.435305 1.292797 H 0.284765 -1.956868 2.728102 C 0.199726 -3.233989 1.249089 H 0.871053 -3.527453 0.398432 H 0.065828 -4.136079 1.845970 H -0.772399 -2.923192 0.845990 Methylamine-30water-NPT-pos-1_02748 FINAL SINGLE POINT ENERGY -95.741415163469 Magnitude (Debye) : 1.36794 N 0.897544 -2.174490 1.962175 H 1.035296 -1.438474 1.288470 H 0.283970 -1.952359 2.723775 C 0.196739 -3.234782 1.251209 H 0.847357 -3.540048 0.395733 H 0.078804 -4.155224 1.861991 H -0.764587 -2.912001 0.847798 Methylamine-30water-NPT-pos-1_02749 FINAL SINGLE POINT ENERGY -95.741488511384 Magnitude (Debye) : 1.39526 N 0.899220 -2.173747 1.965561 H 1.030119 -1.437679 1.286650 H 0.281797 -1.940408 2.721784 C 0.194433 -3.236482 1.252483 H 0.817869 -3.550231 0.397222 H 0.091383 -4.166175 1.877011 H -0.757970 -2.900467 0.850741 Methylamine-30water-NPT-pos-1_02750 FINAL SINGLE POINT ENERGY -95.741831388564 Magnitude (Debye) : 1.42119 N 0.900999 -2.173696 1.968838 H 1.023940 -1.433689 1.287771 H 0.278497 -1.921807 2.721968 C 0.192739 -3.239239 1.253387 H 0.785904 -3.558351 0.400593 H 0.102730 -4.165880 1.888857 H -0.754316 -2.889057 0.855246 Methylamine-30water-NPT-pos-1_02751 FINAL SINGLE POINT ENERGY -95.742299336310 Magnitude (Debye) : 1.44452 N 0.902815 -2.174263 1.971980 H 1.017092 -1.427617 1.292176 H 0.275338 -1.898270 2.722864 C 0.191465 -3.242936 1.254376 H 0.755511 -3.565337 0.402325 H 0.111852 -4.153944 1.896892 H -0.754654 -2.878327 0.861869 Methylamine-30water-NPT-pos-1_02752 FINAL SINGLE POINT ENERGY -95.742695581167 Magnitude (Debye) : 1.46550 N 0.904568 -2.175310 1.974999 H 1.010027 -1.420599 1.299854 H 0.274003 -1.872163 2.722508 C 0.190353 -3.247206 1.255768 H 0.730391 -3.572240 0.398884 H 0.117753 -4.132629 1.902062 H -0.759024 -2.868979 0.871274 Methylamine-30water-NPT-pos-1_02753 FINAL SINGLE POINT ENERGY -95.742825950720 Magnitude (Debye) : 1.48543 N 0.906163 -2.176675 1.977899 H 1.003340 -1.413573 1.310288 H 0.275842 -1.846089 2.719383 C 0.189176 -3.251496 1.257604 H 0.712660 -3.579553 0.388487 H 0.119574 -4.106610 1.906826 H -0.766569 -2.861815 0.884060 Methylamine-30water-NPT-pos-1_02754 FINAL SINGLE POINT ENERGY -95.742559346295 Magnitude (Debye) : 1.50540 N 0.907550 -2.178202 1.980633 H 0.997767 -1.407172 1.322425 H 0.281345 -1.822445 2.713077 C 0.187831 -3.255192 1.259594 H 0.702192 -3.586787 0.372330 H 0.116731 -4.082116 1.914677 H -0.775931 -2.857585 0.900533 Methylamine-30water-NPT-pos-1_02755 FINAL SINGLE POINT ENERGY -95.742181997713 Magnitude (Debye) : 1.52521 N 0.908735 -2.179771 1.983098 H 0.994118 -1.401736 1.334804 H 0.289935 -1.803067 2.704496 C 0.186327 -3.257782 1.261270 H 0.697075 -3.592675 0.354197 H 0.109061 -4.064954 1.928803 H -0.785743 -2.856792 0.920552 Methylamine-30water-NPT-pos-1_02756 FINAL SINGLE POINT ENERGY -95.742046330719 Magnitude (Debye) : 1.54333 N 0.909783 -2.181321 1.985139 H 0.993199 -1.397428 1.345801 H 0.300088 -1.789020 2.695697 C 0.184726 -3.259047 1.262290 H 0.694718 -3.595830 0.338801 H 0.096992 -4.057872 1.950059 H -0.795037 -2.859556 0.943486 Methylamine-30water-NPT-pos-1_02757 FINAL SINGLE POINT ENERGY -95.741985514132 Magnitude (Debye) : 1.55748 N 0.910797 -2.182846 1.986582 H 0.995697 -1.394405 1.353960 H 0.309758 -1.780623 2.689339 C 0.183071 -3.259142 1.262674 H 0.692840 -3.595326 0.330107 H 0.081635 -4.059344 1.975834 H -0.803472 -2.865572 0.968301 Methylamine-30water-NPT-pos-1_02758 FINAL SINGLE POINT ENERGY -95.741764244135 Magnitude (Debye) : 1.56488 N 0.911885 -2.184381 1.987290 H 1.002067 -1.392970 1.358312 H 0.317080 -1.777735 2.687816 C 0.181359 -3.258475 1.262789 H 0.690020 -3.590983 0.330322 H 0.064664 -4.065043 2.001150 H -0.811328 -2.874167 0.993703 Methylamine-30water-NPT-pos-1_02759 FINAL SINGLE POINT ENERGY -95.741554330298 Magnitude (Debye) : 1.56245 N 0.913113 -2.185958 1.987213 H 1.012423 -1.393619 1.358578 H 0.321131 -1.780181 2.692298 C 0.179528 -3.257483 1.263185 H 0.685905 -3.583416 0.339467 H 0.047978 -4.070366 2.020879 H -0.819292 -2.884416 1.018308 Methylamine-30water-NPT-pos-1_02760 FINAL SINGLE POINT ENERGY -95.741551914893 Magnitude (Debye) : 1.54762 N 0.914475 -2.187581 1.986411 H 1.026484 -1.396931 1.355183 H 0.322341 -1.788008 2.702197 C 0.177451 -3.256474 1.264444 H 0.681208 -3.573947 0.355351 H 0.033354 -4.072094 2.031375 H -0.828093 -2.895295 1.040810 Methylamine-30water-NPT-pos-1_02761 FINAL SINGLE POINT ENERGY -95.741739021892 Magnitude (Debye) : 1.51927 N 0.915898 -2.189230 1.985040 H 1.043594 -1.403362 1.349079 H 0.322279 -1.801351 2.715398 C 0.174942 -3.255565 1.267081 H 0.677504 -3.564389 0.373955 H 0.022202 -4.068964 2.031122 H -0.838123 -2.905834 1.060091 Methylamine-30water-NPT-pos-1_02762 FINAL SINGLE POINT ENERGY -95.742039837429 Magnitude (Debye) : 1.47849 N 0.917281 -2.190896 1.983295 H 1.062823 -1.413022 1.341459 H 0.322964 -1.820030 2.729123 C 0.171789 -3.254684 1.271433 H 0.676675 -3.556611 0.390493 H 0.015405 -4.061729 2.020865 H -0.849199 -2.915214 1.075280 Methylamine-30water-NPT-pos-1_02763 FINAL SINGLE POINT ENERGY -95.742320379143 Magnitude (Debye) : 1.42856 N 0.918535 -2.192612 1.981352 H 1.083114 -1.425535 1.333460 H 0.326129 -1.843186 2.740925 C 0.167837 -3.253617 1.277524 H 0.679950 -3.551890 0.401187 H 0.013212 -4.053084 2.003523 H -0.860561 -2.922805 1.085766 Methylamine-30water-NPT-pos-1_02764 FINAL SINGLE POINT ENERGY -95.742277975472 Magnitude (Debye) : 1.37424 N 0.919616 -2.194472 1.979328 H 1.103449 -1.440038 1.325954 H 0.332708 -1.869173 2.749433 C 0.163089 -3.252072 1.284955 H 0.686966 -3.550353 0.404949 H 0.015221 -4.047361 1.983799 H -0.871090 -2.928168 1.091219 Methylamine-30water-NPT-pos-1_02765 FINAL SINGLE POINT ENERGY -95.741822599008 Magnitude (Debye) : 1.32068 N 0.920537 -2.196625 1.977267 H 1.122984 -1.455308 1.319475 H 0.342645 -1.895701 2.754728 C 0.157721 -3.249778 1.292981 H 0.695626 -3.550978 0.403649 H 0.020557 -4.049478 1.967036 H -0.879624 -2.931066 1.091642 Methylamine-30water-NPT-pos-1_02766 FINAL SINGLE POINT ENERGY -95.741388446257 Magnitude (Debye) : 1.27214 N 0.921371 -2.199262 1.975153 H 1.141136 -1.469986 1.314257 H 0.355014 -1.920171 2.758281 C 0.152003 -3.246637 1.300803 H 0.702946 -3.552163 0.400783 H 0.028289 -4.062735 1.957130 H -0.885250 -2.931480 1.087419 Methylamine-30water-NPT-pos-1_02767 FINAL SINGLE POINT ENERGY -95.741206172151 Magnitude (Debye) : 1.23113 N 0.922225 -2.202573 1.972947 H 1.157580 -1.482857 1.310367 H 0.368465 -1.940111 2.762374 C 0.146185 -3.242881 1.307883 H 0.706173 -3.552413 0.399754 H 0.037797 -4.086459 1.954635 H -0.887519 -2.929611 1.079316 Methylamine-30water-NPT-pos-1_02768 FINAL SINGLE POINT ENERGY -95.740995187447 Magnitude (Debye) : 1.19826 N 0.923208 -2.206710 1.970651 H 1.172165 -1.493065 1.307864 H 0.381928 -1.953657 2.769043 C 0.140452 -3.239061 1.314039 H 0.703548 -3.550775 0.402744 H 0.048685 -4.115785 1.956889 H -0.886571 -2.925810 1.068402 Methylamine-30water-NPT-pos-1_02769 FINAL SINGLE POINT ENERGY -95.740622610345 Magnitude (Debye) : 1.17241 N 0.924383 -2.211736 1.968353 H 1.184790 -1.500245 1.306923 H 0.395257 -1.959885 2.778961 C 0.134926 -3.235845 1.319339 H 0.694620 -3.546987 0.410249 H 0.060405 -4.143930 1.959992 H -0.883140 -2.920475 1.055902 Methylamine-30water-NPT-pos-1_02770 FINAL SINGLE POINT ENERGY -95.740310755009 Magnitude (Debye) : 1.15134 N 0.925757 -2.217610 1.966240 H 1.195305 -1.504520 1.307862 H 0.409355 -1.958898 2.790985 C 0.129671 -3.233779 1.323963 H 0.680271 -3.541466 0.421019 H 0.072064 -4.164808 1.960701 H -0.878424 -2.913950 1.043065 Methylamine-30water-NPT-pos-1_02771 FINAL SINGLE POINT ENERGY -95.740345849795 Magnitude (Debye) : 1.13294 N 0.927307 -2.224194 1.964543 H 1.203485 -1.506410 1.311041 H 0.425651 -1.951629 2.802722 C 0.124681 -3.233162 1.328115 H 0.662530 -3.535193 0.432267 H 0.082500 -4.174506 1.957282 H -0.873816 -2.906497 1.031092 Methylamine-30water-NPT-pos-1_02772 FINAL SINGLE POINT ENERGY -95.740884885086 Magnitude (Debye) : 1.11679 N 0.929020 -2.231285 1.963464 H 1.209092 -1.506668 1.316683 H 0.445334 -1.939516 2.811647 C 0.119880 -3.234008 1.331971 H 0.644116 -3.529453 0.440291 H 0.090464 -4.171818 1.949670 H -0.870572 -2.898327 1.021099 Methylamine-30water-NPT-pos-1_02773 FINAL SINGLE POINT ENERGY -95.741778600857 Magnitude (Debye) : 1.10487 N 0.930920 -2.238656 1.963110 H 1.211986 -1.506094 1.324676 H 0.468785 -1.924167 2.816125 C 0.115156 -3.236060 1.335586 H 0.627636 -3.525404 0.441651 H 0.094786 -4.158413 1.939429 H -0.869511 -2.889666 1.014106 Methylamine-30water-NPT-pos-1_02774 FINAL SINGLE POINT ENERGY -95.742487160672 Magnitude (Debye) : 1.10069 N 0.933078 -2.246097 1.963479 H 1.212244 -1.505367 1.334444 H 0.495365 -1.907105 2.815972 C 0.110420 -3.238842 1.338789 H 0.614641 -3.523607 0.434674 H 0.094520 -4.138818 1.929645 H -0.870870 -2.880811 1.010987 Methylamine-30water-NPT-pos-1_02775 FINAL SINGLE POINT ENERGY -95.742549507908 Magnitude (Debye) : 1.10707 N 0.935605 -2.253459 1.964470 H 1.210222 -1.504927 1.344925 H 0.523545 -1.889591 2.812518 C 0.105654 -3.241749 1.341148 H 0.605081 -3.523810 0.420409 H 0.089034 -4.119790 1.924485 H -0.874367 -2.872122 1.012389 Methylamine-30water-NPT-pos-1_02776 FINAL SINGLE POINT ENERGY -95.742375945313 Magnitude (Debye) : 1.12431 N 0.938631 -2.260663 1.965923 H 1.206533 -1.504963 1.354696 H 0.551294 -1.872590 2.808155 C 0.100908 -3.244205 1.342117 H 0.597583 -3.525187 0.402267 H 0.078056 -4.108246 1.927911 H -0.879417 -2.863962 1.018656 Methylamine-30water-NPT-pos-1_02777 FINAL SINGLE POINT ENERGY -95.742698033097 Magnitude (Debye) : 1.15024 N 0.942270 -2.267688 1.967672 H 1.201933 -1.505534 1.362257 H 0.576610 -1.856923 2.805422 C 0.096261 -3.245922 1.341319 H 0.590244 -3.526827 0.384624 H 0.061695 -4.107802 1.941507 H -0.885413 -2.856609 1.029781 Methylamine-30water-NPT-pos-1_02778 FINAL SINGLE POINT ENERGY -95.743279531798 Magnitude (Debye) : 1.18159 N 0.946598 -2.274524 1.969599 H 1.197149 -1.506765 1.366399 H 0.598028 -1.843555 2.805954 C 0.091771 -3.247048 1.338783 H 0.581393 -3.528113 0.371368 H 0.040511 -4.116575 1.963015 H -0.891921 -2.850186 1.045415 Methylamine-30water-NPT-pos-1_02779 FINAL SINGLE POINT ENERGY -95.743408980107 Magnitude (Debye) : 1.21482 N 0.951636 -2.281138 1.971660 H 1.192737 -1.509031 1.366536 H 0.614855 -1.833761 2.809840 C 0.087441 -3.248028 1.334930 H 0.570039 -3.528887 0.364932 H 0.015585 -4.128707 1.987291 H -0.898736 -2.844626 1.064906 Methylamine-30water-NPT-pos-1_02780 FINAL SINGLE POINT ENERGY -95.743032842579 Magnitude (Debye) : 1.24633 N 0.957348 -2.287460 1.973852 H 1.189034 -1.512976 1.362848 H 0.627054 -1.828995 2.815778 C 0.083200 -3.249306 1.330395 H 0.556045 -3.529455 0.365824 H -0.011576 -4.137822 2.008688 H -0.905796 -2.839667 1.087368 Methylamine-30water-NPT-pos-1_02781 FINAL SINGLE POINT ENERGY -95.742620248445 Magnitude (Debye) : 1.27320 N 0.963660 -2.293410 1.976170 H 1.186206 -1.519343 1.356178 H 0.634914 -1.830456 2.821847 C 0.078912 -3.251134 1.325881 H 0.540137 -3.530536 0.372524 H -0.039289 -4.139371 2.022844 H -0.913036 -2.834907 1.111750 Methylamine-30water-NPT-pos-1_02782 FINAL SINGLE POINT ENERGY -95.742551603499 Magnitude (Debye) : 1.29425 N 0.970464 -2.298941 1.978558 H 1.184356 -1.528686 1.347741 H 0.638739 -1.838647 2.826354 C 0.074392 -3.253509 1.322059 H 0.523745 -3.533150 0.381757 H -0.065942 -4.131410 2.027403 H -0.920242 -2.829863 1.136894 Methylamine-30water-NPT-pos-1_02783 FINAL SINGLE POINT ENERGY -95.742819709123 Magnitude (Debye) : 1.31062 N 0.977631 -2.304084 1.980905 H 1.183619 -1.541085 1.338778 H 0.638660 -1.853143 2.828417 C 0.069448 -3.256203 1.319488 H 0.508598 -3.538386 0.389332 H -0.090223 -4.114660 2.022205 H -0.927000 -2.824033 1.161563 Methylamine-30water-NPT-pos-1_02784 FINAL SINGLE POINT ENERGY -95.743046023991 Magnitude (Debye) : 1.32521 N 0.985024 -2.308967 1.983058 H 1.184218 -1.555980 1.330268 H 0.634595 -1.872629 2.828154 C 0.063957 -3.258829 1.318481 H 0.496022 -3.546974 0.391657 H -0.111322 -4.092434 2.009351 H -0.932763 -2.816923 1.184460 Methylamine-30water-NPT-pos-1_02785 FINAL SINGLE POINT ENERGY -95.742659885400 Magnitude (Debye) : 1.34108 N 0.992505 -2.313810 1.984860 H 1.186450 -1.572187 1.322775 H 0.626347 -1.895169 2.826464 C 0.057950 -3.260900 1.318967 H 0.486227 -3.558812 0.387396 H -0.129118 -4.070404 1.993111 H -0.936993 -2.808068 1.204281 Methylamine-30water-NPT-pos-1_02786 FINAL SINGLE POINT ENERGY -95.741658207100 Magnitude (Debye) : 1.36007 N 0.999927 -2.318878 1.986182 H 1.190616 -1.588103 1.316482 H 0.613834 -1.918640 2.824452 C 0.051631 -3.261918 1.320488 H 0.478108 -3.572780 0.378099 H -0.144192 -4.055598 1.979143 H -0.939309 -2.797064 1.219827 Methylamine-30water-NPT-pos-1_02787 FINAL SINGLE POINT ENERGY -95.741005979371 Magnitude (Debye) : 1.38238 N 1.007135 -2.324424 1.986965 H 1.196914 -1.602082 1.311386 H 0.597396 -1.941196 2.822697 C 0.045310 -3.261541 1.322432 H 0.469778 -3.587092 0.367273 H -0.157387 -4.053910 1.972412 H -0.939557 -2.783669 1.230190 Methylamine-30water-NPT-pos-1_02788 FINAL SINGLE POINT ENERGY -95.741277162188 Magnitude (Debye) : 1.40707 N 1.013958 -2.330645 1.987243 H 1.205333 -1.612875 1.307606 H 0.578031 -1.961552 2.820774 C 0.039253 -3.259793 1.324385 H 0.459401 -3.599896 0.358735 H -0.168992 -4.066804 1.974440 H -0.937796 -2.767939 1.234926 Methylamine-30water-NPT-pos-1_02789 FINAL SINGLE POINT ENERGY -95.741742351762 Magnitude (Debye) : 1.43271 N 1.020216 -2.337644 1.987108 H 1.215590 -1.619957 1.305615 H 0.557366 -1.978964 2.817362 C 0.033596 -3.257105 1.326300 H 0.445795 -3.609763 0.355297 H -0.178371 -4.090144 1.982468 H -0.934229 -2.750273 1.234129 Methylamine-30water-NPT-pos-1_02790 FINAL SINGLE POINT ENERGY -95.741676278434 Magnitude (Debye) : 1.45781 N 1.025735 -2.345423 1.986659 H 1.227153 -1.623619 1.306237 H 0.537331 -1.992990 2.810898 C 0.028360 -3.254085 1.328380 H 0.428699 -3.615922 0.358094 H -0.184498 -4.116564 1.991518 H -0.929155 -2.731354 1.228391 Methylamine-30water-NPT-pos-1_02791 FINAL SINGLE POINT ENERGY -95.741266388242 Magnitude (Debye) : 1.48086 N 1.030374 -2.353906 1.985958 H 1.239354 -1.624784 1.310371 H 0.519716 -2.003264 2.800332 C 0.023506 -3.251245 1.330888 H 0.408786 -3.618341 0.366409 H -0.186720 -4.138768 1.997032 H -0.922923 -2.712009 1.218685 Methylamine-30water-NPT-pos-1_02792 FINAL SINGLE POINT ENERGY -95.741069005631 Magnitude (Debye) : 1.50048 N 1.034046 -2.362981 1.985028 H 1.251552 -1.624666 1.318608 H 0.505784 -2.009370 2.785655 C 0.018963 -3.248877 1.334039 H 0.387526 -3.617697 0.377818 H -0.185094 -4.151486 1.996240 H -0.915910 -2.693075 1.206225 Methylamine-30water-NPT-pos-1_02793 FINAL SINGLE POINT ENERGY -95.741321726688 Magnitude (Debye) : 1.51597 N 1.036731 -2.372533 1.983875 H 1.263297 -1.624399 1.330891 H 0.496066 -2.010855 2.768023 C 0.014656 -3.247041 1.337953 H 0.366890 -3.615208 0.388726 H -0.180394 -4.152167 1.988473 H -0.908508 -2.675314 1.192350 Methylamine-30water-NPT-pos-1_02794 FINAL SINGLE POINT ENERGY -95.741770079679 Magnitude (Debye) : 1.52777 N 1.038475 -2.382468 1.982516 H 1.274435 -1.624778 1.346368 H 0.490388 -2.007321 2.749497 C 0.010531 -3.245596 1.342590 H 0.348869 -3.612219 0.395406 H -0.174009 -4.141192 1.975107 H -0.901118 -2.659345 1.178403 Methylamine-30water-NPT-pos-1_02795 FINAL SINGLE POINT ENERGY -95.741784326081 Magnitude (Debye) : 1.53732 N 1.039364 -2.392702 1.981007 H 1.285127 -1.626166 1.363460 H 0.488151 -1.998607 2.732455 C 0.006595 -3.244233 1.347661 H 0.334910 -3.609642 0.395411 H -0.167834 -4.121990 1.959453 H -0.894154 -2.645612 1.165608 Methylamine-30water-NPT-pos-1_02796 FINAL SINGLE POINT ENERGY -95.740895586331 Magnitude (Debye) : 1.54597 N 1.039503 -2.403137 1.979472 H 1.295768 -1.628617 1.380163 H 0.488776 -1.985040 2.718847 C 0.002941 -3.242520 1.352575 H 0.325530 -3.607572 0.388673 H -0.164096 -4.100808 1.946408 H -0.888051 -2.634362 1.154973 Methylamine-30water-NPT-pos-1_02797 FINAL SINGLE POINT ENERGY -95.739690938949 Magnitude (Debye) : 1.55387 N 1.038991 -2.413640 1.978104 H 1.306826 -1.632164 1.394475 H 0.492099 -1.967662 2.709590 C -0.000287 -3.240018 1.356553 H 0.320336 -3.605380 0.377507 H -0.164978 -4.085191 1.941282 H -0.883284 -2.625637 1.147232 Methylamine-30water-NPT-pos-1_02798 FINAL SINGLE POINT ENERGY -95.739352904881 Magnitude (Debye) : 1.56011 N 1.037912 -2.424006 1.977144 H 1.318653 -1.637158 1.404821 H 0.498459 -1.948229 2.704427 C -0.002966 -3.236514 1.358914 H 0.318391 -3.602187 0.365548 H -0.171919 -4.080462 1.947386 H -0.880378 -2.619280 1.142824 Methylamine-30water-NPT-pos-1_02799 FINAL SINGLE POINT ENERGY -95.739883723926 Magnitude (Debye) : 1.56369 N 1.036352 -2.433959 1.976818 H 1.331338 -1.644436 1.410294 H 0.508402 -1.928926 2.702276 C -0.005082 -3.232235 1.359373 H 0.318643 -3.597348 0.356387 H -0.184962 -4.086275 1.963750 H -0.879872 -2.614957 1.141921 Methylamine-30water-NPT-pos-1_02800 FINAL SINGLE POINT ENERGY -95.740315608581 Magnitude (Debye) : 1.56384 N 1.034412 -2.443188 1.977283 H 1.344706 -1.655199 1.410637 H 0.522245 -1.911906 2.701836 C -0.006754 -3.227762 1.358083 H 0.320212 -3.590702 0.352555 H -0.202766 -4.097034 1.985488 H -0.882201 -2.612237 1.144465 Methylamine-30water-NPT-pos-1_02801 FINAL SINGLE POINT ENERGY -95.740377457254 Magnitude (Debye) : 1.55906 N 1.032222 -2.451413 1.978607 H 1.358425 -1.670659 1.406070 H 0.539749 -1.898817 2.702124 C -0.008199 -3.223722 1.355460 H 0.322547 -3.582626 0.355005 H -0.223286 -4.105636 2.006432 H -0.887513 -2.610701 1.150206 Methylamine-30water-NPT-pos-1_02802 FINAL SINGLE POINT ENERGY -95.740624518847 Magnitude (Debye) : 1.54678 N 1.029940 -2.458448 1.980769 H 1.372180 -1.691639 1.397059 H 0.560016 -1.890463 2.702786 C -0.009689 -3.220548 1.352011 H 0.325480 -3.573978 0.362969 H -0.244466 -4.106610 2.021434 H -0.895509 -2.610043 1.158721 Methylamine-30water-NPT-pos-1_02803 FINAL SINGLE POINT ENERGY -95.741454175225 Magnitude (Debye) : 1.52449 N 1.027741 -2.464244 1.983680 H 1.385808 -1.718283 1.384170 H 0.581601 -1.886648 2.704164 C -0.011511 -3.218407 1.348251 H 0.329207 -3.565978 0.374129 H -0.264642 -4.097285 2.027321 H -0.905419 -2.610084 1.169413 Methylamine-30water-NPT-pos-1_02804 FINAL SINGLE POINT ENERGY -95.742687184861 Magnitude (Debye) : 1.49157 N 1.025793 -2.468884 1.987192 H 1.399343 -1.749983 1.368025 H 0.602765 -1.886224 2.707116 C -0.013937 -3.217219 1.344643 H 0.334171 -3.559981 0.385153 H -0.282743 -4.077871 2.023099 H -0.916110 -2.610700 1.181465 Methylamine-30water-NPT-pos-1_02805 FINAL SINGLE POINT ENERGY -95.743683429841 Magnitude (Debye) : 1.45064 N 1.024237 -2.472551 1.991125 H 1.412965 -1.785513 1.349375 H 0.621857 -1.887437 2.712608 C -0.017159 -3.216700 1.341516 H 0.340785 -3.557114 0.392696 H -0.298451 -4.051322 2.009993 H -0.926337 -2.611687 1.193817 Methylamine-30water-NPT-pos-1_02806 FINAL SINGLE POINT ENERGY -95.743717006043 Magnitude (Debye) : 1.40700 N 1.023162 -2.475480 1.995304 H 1.426898 -1.823327 1.329245 H 0.637720 -1.888503 2.721102 C -0.021229 -3.216428 1.338957 H 0.349016 -3.557848 0.394692 H -0.312347 -4.023169 1.991453 H -0.935010 -2.612645 1.205194 Methylamine-30water-NPT-pos-1_02807 FINAL SINGLE POINT ENERGY -95.742603897508 Magnitude (Debye) : 1.36677 N 1.022596 -2.477892 1.999600 H 1.441259 -1.861879 1.309042 H 0.649971 -1.888210 2.732011 C -0.026012 -3.215909 1.336757 H 0.358080 -3.561734 0.391235 H -0.325889 -4.000817 1.972701 H -0.941401 -2.612952 1.214220 Methylamine-30water-NPT-pos-1_02808 FINAL SINGLE POINT ENERGY -95.741278109819 Magnitude (Debye) : 1.33477 N 1.022501 -2.479956 2.003931 H 1.455998 -1.899823 1.290511 H 0.658982 -1.886180 2.743569 C -0.031236 -3.214716 1.334535 H 0.366503 -3.567518 0.384404 H -0.340815 -3.991420 1.959056 H -0.945236 -2.611835 1.219610 Methylamine-30water-NPT-pos-1_02809 FINAL SINGLE POINT ENERGY -95.740763899465 Magnitude (Debye) : 1.31348 N 1.022784 -2.481787 2.008243 H 1.470941 -1.936038 1.275494 H 0.665577 -1.882686 2.753290 C -0.036630 -3.212697 1.332020 H 0.372547 -3.573607 0.377192 H -0.357866 -3.998401 1.953132 H -0.946640 -2.608566 1.220385 Methylamine-30water-NPT-pos-1_02810 FINAL SINGLE POINT ENERGY -95.740776958500 Magnitude (Debye) : 1.30316 N 1.023320 -2.483481 2.012483 H 1.485931 -1.969565 1.265552 H 0.670626 -1.878199 2.758757 C -0.042060 -3.210100 1.329264 H 0.374740 -3.578557 0.372327 H -0.375854 -4.019279 1.953173 H -0.946003 -2.602667 1.216055 Methylamine-30water-NPT-pos-1_02811 FINAL SINGLE POINT ENERGY -95.740586725285 Magnitude (Debye) : 1.30210 N 1.023972 -2.485151 2.016593 H 1.500989 -1.999534 1.261626 H 0.674719 -1.872946 2.758349 C -0.047527 -3.207435 1.326588 H 0.372238 -3.581396 0.371479 H -0.392245 -4.047279 1.954532 H -0.943820 -2.594044 1.206667 Methylamine-30water-NPT-pos-1_02812 FINAL SINGLE POINT ENERGY -95.740244677773 Magnitude (Debye) : 1.30709 N 1.024609 -2.486957 2.020512 H 1.516392 -2.025137 1.263845 H 0.677998 -1.866646 2.751642 C -0.053083 -3.205201 1.324379 H 0.365005 -3.581749 0.374922 H -0.404574 -4.074789 1.952472 H -0.940538 -2.582986 1.192758 Methylamine-30water-NPT-pos-1_02813 FINAL SINGLE POINT ENERGY -95.740285758200 Magnitude (Debye) : 1.31452 N 1.025116 -2.489086 2.024179 H 1.532634 -2.045706 1.271536 H 0.680162 -1.858472 2.739407 C -0.058779 -3.203711 1.322966 H 0.353838 -3.579840 0.381491 H -0.411356 -4.095726 1.943881 H -0.936441 -2.570096 1.175250 Methylamine-30water-NPT-pos-1_02814 FINAL SINGLE POINT ENERGY -95.741011550804 Magnitude (Debye) : 1.32220 N 1.025398 -2.491728 2.027549 H 1.550270 -2.060843 1.283456 H 0.680604 -1.847276 2.723234 C -0.064640 -3.203034 1.322563 H 0.340237 -3.576391 0.388822 H -0.412325 -4.106408 1.927711 H -0.931603 -2.556189 1.155335 Methylamine-30water-NPT-pos-1_02815 FINAL SINGLE POINT ENERGY -95.742226452709 Magnitude (Debye) : 1.33058 N 1.025389 -2.495035 2.030613 H 1.569661 -2.070600 1.298209 H 0.678705 -1.832100 2.704837 C -0.070651 -3.203024 1.323244 H 0.326103 -3.572387 0.393935 H -0.408383 -4.105834 1.904931 H -0.925926 -2.542206 1.134371 Methylamine-30water-NPT-pos-1_02816 FINAL SINGLE POINT ENERGY -95.743220431804 Magnitude (Debye) : 1.34234 N 1.025055 -2.499068 2.033424 H 1.590700 -2.075621 1.314676 H 0.674179 -1.812807 2.685308 C -0.076717 -3.203345 1.324881 H 0.313257 -3.568672 0.394219 H -0.401515 -4.095871 1.878396 H -0.919270 -2.529075 1.113769 Methylamine-30water-NPT-pos-1_02817 FINAL SINGLE POINT ENERGY -95.743139753525 Magnitude (Debye) : 1.36045 N 1.024388 -2.503751 2.036087 H 1.612649 -2.077163 1.332248 H 0.667278 -1.790506 2.664748 C -0.082620 -3.203498 1.327081 H 0.302930 -3.565545 0.388504 H -0.394648 -4.081328 1.852598 H -0.911610 -2.517553 1.094877 Methylamine-30water-NPT-pos-1_02818 FINAL SINGLE POINT ENERGY -95.741955248476 Magnitude (Debye) : 1.38600 N 1.023395 -2.508880 2.038726 H 1.634238 -2.076939 1.350738 H 0.658731 -1.767418 2.642525 C -0.088016 -3.202882 1.329202 H 0.295485 -3.562618 0.377619 H -0.391226 -4.069187 1.832900 H -0.903179 -2.508076 1.078851 Methylamine-30water-NPT-pos-1_02819 FINAL SINGLE POINT ENERGY -95.740905800747 Magnitude (Debye) : 1.41759 N 1.022086 -2.514176 2.041453 H 1.654007 -2.076838 1.370050 H 0.649447 -1.746239 2.617951 C -0.092523 -3.200996 1.330541 H 0.290524 -3.559083 0.364058 H -0.394161 -4.065918 1.823733 H -0.894558 -2.500655 1.066572 Methylamine-30water-NPT-pos-1_02820 FINAL SINGLE POINT ENERGY -95.740862156773 Magnitude (Debye) : 1.45269 N 1.020471 -2.519363 2.044342 H 1.670757 -2.078605 1.389821 H 0.640194 -1.729342 2.590908 C -0.095866 -3.197745 1.330611 H 0.287245 -3.554171 0.351020 H -0.404430 -4.073442 1.826304 H -0.886692 -2.494865 1.058609 Methylamine-30water-NPT-pos-1_02821 FINAL SINGLE POINT ENERGY -95.741104978638 Magnitude (Debye) : 1.48880 N 1.018550 -2.524249 2.047439 H 1.683919 -2.083576 1.409232 H 0.631369 -1.718135 2.562157 C -0.097964 -3.193560 1.329294 H 0.284817 -3.547505 0.341396 H -0.420556 -4.087552 1.837898 H -0.880768 -2.489947 1.055225 Methylamine-30water-NPT-pos-1_02822 FINAL SINGLE POINT ENERGY -95.740862270845 Magnitude (Debye) : 1.52300 N 1.016315 -2.528758 2.050753 H 1.693710 -2.092518 1.427035 H 0.622908 -1.712712 2.533311 C -0.098895 -3.189137 1.326763 H 0.282647 -3.539221 0.337041 H -0.439588 -4.100751 1.853624 H -0.877918 -2.485021 1.056437 Methylamine-30water-NPT-pos-1_02823 FINAL SINGLE POINT ENERGY -95.740370122465 Magnitude (Debye) : 1.55114 N 1.013755 -2.532928 2.054266 H 1.701033 -2.105609 1.441756 H 0.614358 -1.711837 2.506552 C -0.098832 -3.185088 1.323323 H 0.280519 -3.529944 0.338358 H -0.458475 -4.106159 1.868674 H -0.878834 -2.479402 1.062092 Methylamine-30water-NPT-pos-1_02824 FINAL SINGLE POINT ENERGY -95.740289480887 Magnitude (Debye) : 1.56859 N 1.010871 -2.536883 2.057942 H 1.707127 -2.122570 1.452054 H 0.605101 -1.713354 2.484158 C -0.098012 -3.181772 1.319324 H 0.278642 -3.520714 0.344177 H -0.474876 -4.099556 1.879548 H -0.883442 -2.472884 1.071932 Methylamine-30water-NPT-pos-1_02825 FINAL SINGLE POINT ENERGY -95.740876958322 Magnitude (Debye) : 1.57222 N 1.007685 -2.540772 2.061743 H 1.713046 -2.142881 1.457144 H 0.594758 -1.714989 2.467924 C -0.096721 -3.179258 1.315125 H 0.277583 -3.512833 0.351952 H -0.487444 -4.079821 1.884416 H -0.890803 -2.465837 1.085573 Methylamine-30water-NPT-pos-1_02826 FINAL SINGLE POINT ENERGY -95.741742817873 Magnitude (Debye) : 1.56219 N 1.004238 -2.544677 2.065635 H 1.719170 -2.165983 1.457140 H 0.583619 -1.715309 2.458671 C -0.095251 -3.177361 1.311045 H 0.278076 -3.507605 0.358391 H -0.495935 -4.048822 1.883189 H -0.899323 -2.459020 1.102390 Methylamine-30water-NPT-pos-1_02827 FINAL SINGLE POINT ENERGY -95.742052527671 Magnitude (Debye) : 1.54221 N 1.000588 -2.548573 2.069585 H 1.725025 -2.191353 1.453138 H 0.572840 -1.714278 2.456070 C -0.093828 -3.175685 1.307269 H 0.280655 -3.505952 0.360554 H -0.501305 -4.011233 1.877568 H -0.907158 -2.453223 1.121390 Methylamine-30water-NPT-pos-1_02828 FINAL SINGLE POINT ENERGY -95.741231703625 Magnitude (Debye) : 1.51810 N 0.996796 -2.552337 2.073548 H 1.729527 -2.218430 1.446941 H 0.564200 -1.713037 2.458905 C -0.092533 -3.173702 1.303755 H 0.285238 -3.508040 0.357079 H -0.505713 -3.974073 1.870920 H -0.912671 -2.448901 1.141176 Methylamine-30water-NPT-pos-1_02829 FINAL SINGLE POINT ENERGY -95.739769757487 Magnitude (Debye) : 1.49544 N 0.992929 -2.555828 2.077472 H 1.731540 -2.246477 1.440583 H 0.559543 -1.713120 2.465587 C -0.091292 -3.170898 1.300240 H 0.290937 -3.513141 0.348792 H -0.512005 -3.945237 1.867446 H -0.914801 -2.445948 1.160049 Methylamine-30water-NPT-pos-1_02830 FINAL SINGLE POINT ENERGY -95.738875107520 Magnitude (Debye) : 1.47801 N 0.989058 -2.558963 2.081306 H 1.730438 -2.274513 1.435811 H 0.560219 -1.715606 2.474664 C -0.089986 -3.167001 1.296431 H 0.296284 -3.519890 0.338268 H -0.522303 -3.930549 1.870162 H -0.913262 -2.443698 1.176227 Methylamine-30water-NPT-pos-1_02831 FINAL SINGLE POINT ENERGY -95.738782905841 Magnitude (Debye) : 1.46750 N 0.985255 -2.561767 2.084999 H 1.726460 -2.301331 1.433708 H 0.566741 -1.720594 2.485152 C -0.088617 -3.162168 1.292254 H 0.299731 -3.526735 0.328686 H -0.536377 -3.930854 1.878713 H -0.908550 -2.441098 1.188109 Methylamine-30water-NPT-pos-1_02832 FINAL SINGLE POINT ENERGY -95.738634292708 Magnitude (Debye) : 1.46311 N 0.981581 -2.564368 2.088509 H 1.720773 -2.325622 1.434528 H 0.578700 -1.727066 2.496679 C -0.087361 -3.156923 1.287934 H 0.300127 -3.532341 0.322714 H -0.551542 -3.942059 1.889344 H -0.901752 -2.436997 1.194485 Methylamine-30water-NPT-pos-1_02833 FINAL SINGLE POINT ENERGY -95.738061455064 Magnitude (Debye) : 1.46134 N 0.978094 -2.566979 2.091808 H 1.715247 -2.346154 1.437785 H 0.594953 -1.733176 2.509413 C -0.086483 -3.151894 1.283868 H 0.297022 -3.535849 0.321788 H -0.564268 -3.957956 1.897095 H -0.894208 -2.430465 1.194646 Methylamine-30water-NPT-pos-1_02834 FINAL SINGLE POINT ENERGY -95.737625452416 Magnitude (Debye) : 1.45688 N 0.974855 -2.569843 2.094897 H 1.711940 -2.361978 1.442611 H 0.614013 -1.736945 2.523757 C -0.086247 -3.147579 1.280473 H 0.290770 -3.536999 0.325802 H -0.571775 -3.972868 1.897928 H -0.887093 -2.421079 1.188408 Methylamine-30water-NPT-pos-1_02835 FINAL SINGLE POINT ENERGY -95.737979420952 Magnitude (Debye) : 1.44504 N 0.971935 -2.573137 2.097797 H 1.712404 -2.372580 1.448273 H 0.634545 -1.737206 2.539852 C -0.086879 -3.144233 1.278105 H 0.282485 -3.536116 0.333151 H -0.572718 -3.982838 1.889651 H -0.881052 -2.409098 1.176070 Methylamine-30water-NPT-pos-1_02836 FINAL SINGLE POINT ENERGY -95.739155481651 Magnitude (Debye) : 1.42435 N 0.969421 -2.576906 2.100547 H 1.717092 -2.377967 1.454618 H 0.655666 -1.734317 2.557152 C -0.088557 -3.141848 1.277015 H 0.273845 -3.533960 0.341108 H -0.567261 -3.985939 1.872051 H -0.876060 -2.395471 1.158360 Methylamine-30water-NPT-pos-1_02837 FINAL SINGLE POINT ENERGY -95.740580971169 Magnitude (Debye) : 1.39777 N 0.967427 -2.581044 2.103185 H 1.725187 -2.378645 1.462165 H 0.676885 -1.730130 2.574379 C -0.091367 -3.140173 1.277279 H 0.266729 -3.531379 0.346634 H -0.557006 -3.982372 1.846801 H -0.871551 -2.381626 1.136351 Methylamine-30water-NPT-pos-1_02838 FINAL SINGLE POINT ENERGY -95.741478269587 Magnitude (Debye) : 1.37157 N 0.966080 -2.585351 2.105742 H 1.734966 -2.375509 1.471761 H 0.697787 -1.727189 2.589940 C -0.095247 -3.138771 1.278723 H 0.262727 -3.528852 0.347503 H -0.544875 -3.974600 1.817305 H -0.866740 -2.369121 1.111374 Methylamine-30water-NPT-pos-1_02839 FINAL SINGLE POINT ENERGY -95.741485767882 Magnitude (Debye) : 1.35246 N 0.965503 -2.589627 2.108240 H 1.744493 -2.369672 1.484036 H 0.717726 -1.727702 2.602533 C -0.099937 -3.137095 1.280887 H 0.262717 -3.526148 0.343269 H -0.534826 -3.967196 1.788265 H -0.860972 -2.359277 1.084898 Methylamine-30water-NPT-pos-1_02840 FINAL SINGLE POINT ENERGY -95.741153013136 Magnitude (Debye) : 1.34460 N 0.965782 -2.593738 2.110690 H 1.752273 -2.362281 1.498957 H 0.735704 -1.732755 2.611641 C -0.105022 -3.134617 1.283116 H 0.266726 -3.522391 0.335457 H -0.530981 -3.965615 1.764550 H -0.853994 -2.352880 1.058407 Methylamine-30water-NPT-pos-1_02841 FINAL SINGLE POINT ENERGY -95.741330150405 Magnitude (Debye) : 1.34868 N 0.966936 -2.597656 2.113089 H 1.757657 -2.354335 1.515626 H 0.750433 -1.741987 2.617762 C -0.110064 -3.131036 1.284794 H 0.274094 -3.516497 0.326882 H -0.536041 -3.973374 1.749306 H -0.846096 -2.349998 1.033280 Methylamine-30water-NPT-pos-1_02842 FINAL SINGLE POINT ENERGY -95.741843940557 Magnitude (Debye) : 1.36272 N 0.968911 -2.601467 2.115424 H 1.760938 -2.346557 1.532385 H 0.760517 -1.753731 2.622331 C -0.114752 -3.126486 1.285559 H 0.283811 -3.507703 0.320583 H -0.549904 -3.989319 1.742534 H -0.838130 -2.349956 1.010682 Methylamine-30water-NPT-pos-1_02843 FINAL SINGLE POINT ENERGY -95.741876202359 Magnitude (Debye) : 1.38290 N 0.971584 -2.605335 2.117687 H 1.763110 -2.339334 1.547173 H 0.764718 -1.765662 2.627300 C -0.118932 -3.121493 1.285362 H 0.294840 -3.495890 0.318903 H -0.569898 -4.007925 1.741597 H -0.831376 -2.351464 0.991488 Methylamine-30water-NPT-pos-1_02844 FINAL SINGLE POINT ENERGY -95.741376425413 Magnitude (Debye) : 1.40397 N 0.974789 -2.609424 2.119890 H 1.765307 -2.332760 1.558074 H 0.762283 -1.775852 2.634398 C -0.122543 -3.116702 1.284353 H 0.306361 -3.481655 0.322935 H -0.592318 -4.022306 1.743027 H -0.827214 -2.352912 0.976281 Methylamine-30water-NPT-pos-1_02845 FINAL SINGLE POINT ENERGY -95.741014977977 Magnitude (Debye) : 1.42044 N 0.978346 -2.613795 2.122074 H 1.768117 -2.326767 1.563902 H 0.753242 -1.783796 2.644354 C -0.125563 -3.112612 1.282773 H 0.317911 -3.466204 0.332290 H -0.613816 -4.026938 1.743947 H -0.826687 -2.352820 0.965429 Methylamine-30water-NPT-pos-1_02846 FINAL SINGLE POINT ENERGY -95.741210751168 Magnitude (Debye) : 1.42856 N 0.982087 -2.618368 2.124311 H 1.771140 -2.321286 1.564544 H 0.738523 -1.790726 2.656566 C -0.128004 -3.109452 1.280886 H 0.329424 -3.451150 0.345170 H -0.632064 -4.018838 1.742627 H -0.830064 -2.350277 0.959207 Methylamine-30water-NPT-pos-1_02847 FINAL SINGLE POINT ENERGY -95.741809440076 Magnitude (Debye) : 1.42786 N 0.985863 -2.622956 2.126671 H 1.773058 -2.316300 1.560903 H 0.719796 -1.798944 2.669468 C -0.129910 -3.107150 1.278925 H 0.341133 -3.438239 0.358768 H -0.645968 -3.997786 1.738578 H -0.836633 -2.345172 0.957853 Methylamine-30water-NPT-pos-1_02848 FINAL SINGLE POINT ENERGY -95.742299321713 Magnitude (Debye) : 1.42157 N 0.989542 -2.627356 2.129194 H 1.772193 -2.311780 1.554494 H 0.699086 -1.810678 2.681302 C -0.131322 -3.105376 1.277040 H 0.353301 -3.429000 0.370026 H -0.655788 -3.966272 1.732565 H -0.844815 -2.338067 0.961488 Methylamine-30water-NPT-pos-1_02849 FINAL SINGLE POINT ENERGY -95.742179472611 Magnitude (Debye) : 1.41517 N 0.993002 -2.631428 2.131871 H 1.767186 -2.307543 1.546915 H 0.678351 -1.827151 2.690840 C -0.132197 -3.103612 1.275235 H 0.365801 -3.424403 0.376636 H -0.663215 -3.929305 1.726572 H -0.852555 -2.329819 0.969953 Methylamine-30water-NPT-pos-1_02850 FINAL SINGLE POINT ENERGY -95.741401532260 Magnitude (Debye) : 1.41420 N 0.996123 -2.635139 2.134634 H 1.757506 -2.303134 1.539418 H 0.659107 -1.848134 2.697816 C -0.132362 -3.101258 1.273345 H 0.377761 -3.424632 0.377836 H -0.671166 -3.893660 1.723519 H -0.857812 -2.321139 0.982673 Methylamine-30water-NPT-pos-1_02851 FINAL SINGLE POINT ENERGY -95.740618914910 Magnitude (Debye) : 1.42227 N 0.998798 -2.638586 2.137377 H 1.743640 -2.297795 1.532665 H 0.642205 -1.871980 2.703044 C -0.131552 -3.097835 1.271112 H 0.387543 -3.429143 0.374534 H -0.682755 -3.865931 1.726314 H -0.858990 -2.312311 0.998640 Methylamine-30water-NPT-pos-1_02852 FINAL SINGLE POINT ENERGY -95.740417287281 Magnitude (Debye) : 1.44037 N 1.000949 -2.641970 2.139973 H 1.726976 -2.290525 1.526716 H 0.627800 -1.896061 2.708206 C -0.129588 -3.093211 1.268373 H 0.393156 -3.436939 0.368720 H -0.699366 -3.849627 1.736223 H -0.855220 -2.303113 1.016515 Methylamine-30water-NPT-pos-1_02853 FINAL SINGLE POINT ENERGY -95.740457158607 Magnitude (Debye) : 1.46677 N 1.002536 -2.645531 2.142311 H 1.709361 -2.280255 1.521265 H 0.615585 -1.917595 2.715284 C -0.126526 -3.087704 1.265211 H 0.392835 -3.446902 0.362595 H -0.719299 -3.843538 1.751783 H -0.846441 -2.292911 1.034813 Methylamine-30water-NPT-pos-1_02854 FINAL SINGLE POINT ENERGY -95.740191172302 Magnitude (Debye) : 1.49719 N 1.003555 -2.649453 2.144318 H 1.692494 -2.266122 1.516083 H 0.605259 -1.934702 2.725726 C -0.122642 -3.081919 1.261932 H 0.385529 -3.458028 0.357853 H -0.738546 -3.843111 1.769457 H -0.833288 -2.280855 1.052077 Methylamine-30water-NPT-pos-1_02855 FINAL SINGLE POINT ENERGY -95.739734141532 Magnitude (Debye) : 1.52598 N 1.004037 -2.653774 2.145977 H 1.677357 -2.247768 1.511468 H 0.596981 -1.947156 2.739734 C -0.118305 -3.076470 1.258947 H 0.371140 -3.469572 0.355287 H -0.752838 -3.843171 1.785331 H -0.816816 -2.266162 1.067030 Methylamine-30water-NPT-pos-1_02856 FINAL SINGLE POINT ENERGY -95.739537005912 Magnitude (Debye) : 1.54788 N 1.004039 -2.658372 2.147312 H 1.663995 -2.225545 1.508439 H 0.591443 -1.956357 2.756161 C -0.113875 -3.071796 1.256650 H 0.350523 -3.481105 0.354676 H -0.759162 -3.839737 1.796387 H -0.798122 -2.248434 1.078676 Methylamine-30water-NPT-pos-1_02857 FINAL SINGLE POINT ENERGY -95.739912859948 Magnitude (Debye) : 1.55991 N 1.003659 -2.663012 2.148357 H 1.651756 -2.200489 1.508497 H 0.589499 -1.964557 2.773088 C -0.109671 -3.068070 1.255356 H 0.325315 -3.492500 0.354937 H -0.756321 -3.830625 1.801035 H -0.778018 -2.227921 1.086350 Methylamine-30water-NPT-pos-1_02858 FINAL SINGLE POINT ENERGY -95.740769646898 Magnitude (Debye) : 1.56230 N 1.003026 -2.667430 2.149129 H 1.639810 -2.174037 1.513091 H 0.591641 -1.973921 2.788670 C -0.105937 -3.065208 1.255245 H 0.297603 -3.503804 0.354522 H -0.745033 -3.815543 1.799253 H -0.756895 -2.205616 1.089716 Methylamine-30water-NPT-pos-1_02859 FINAL SINGLE POINT ENERGY -95.741595909839 Magnitude (Debye) : 1.55829 N 1.002299 -2.671411 2.149616 H 1.627643 -2.147645 1.523080 H 0.597640 -1.985858 2.801834 C -0.102800 -3.062896 1.256316 H 0.269525 -3.514983 0.352049 H -0.727916 -3.796088 1.792641 H -0.734828 -2.183081 1.088723 Methylamine-30water-NPT-pos-1_02860 FINAL SINGLE POINT ENERGY -95.741708189713 Magnitude (Debye) : 1.55243 N 1.001660 -2.674838 2.149788 H 1.615361 -2.122472 1.538403 H 0.606444 -2.000759 2.812637 C -0.100217 -3.060677 1.258336 H 0.242924 -3.525675 0.346936 H -0.709351 -3.775677 1.784346 H -0.711835 -2.162103 1.083560 Methylamine-30water-NPT-pos-1_02861 FINAL SINGLE POINT ENERGY -95.741027888378 Magnitude (Debye) : 1.54852 N 1.001300 -2.677716 2.149623 H 1.603741 -2.099170 1.558034 H 0.616307 -2.018061 2.822280 C -0.097991 -3.058056 1.260874 H 0.219187 -3.535099 0.339748 H -0.694837 -3.758935 1.778553 H -0.688131 -2.144276 1.074610 Methylamine-30water-NPT-pos-1_02862 FINAL SINGLE POINT ENERGY -95.740379635506 Magnitude (Debye) : 1.54809 N 1.001396 -2.680147 2.149123 H 1.594031 -2.077843 1.580201 H 0.625128 -2.036631 2.832729 C -0.095881 -3.054671 1.263429 H 0.199274 -3.542247 0.332041 H -0.689328 -3.749918 1.779057 H -0.664304 -2.130658 1.062407 Methylamine-30water-NPT-pos-1_02863 FINAL SINGLE POINT ENERGY -95.740453500574 Magnitude (Debye) : 1.55030 N 1.002094 -2.682269 2.148334 H 1.587551 -2.058195 1.602835 H 0.630983 -2.055416 2.845941 C -0.093790 -3.050482 1.265649 H 0.183841 -3.546254 0.325823 H -0.694931 -3.749604 1.787278 H -0.641354 -2.121557 1.047587 Methylamine-30water-NPT-pos-1_02864 FINAL SINGLE POINT ENERGY -95.740812452163 Magnitude (Debye) : 1.55279 N 1.003485 -2.684176 2.147373 H 1.585185 -2.039881 1.624144 H 0.632678 -2.074125 2.862922 C -0.091861 -3.045823 1.267451 H 0.173349 -3.546746 0.322916 H -0.709882 -3.754857 1.801390 H -0.620610 -2.116482 1.030827 Methylamine-30water-NPT-pos-1_02865 FINAL SINGLE POINT ENERGY -95.740772405817 Magnitude (Debye) : 1.55235 N 1.005596 -2.685854 2.146419 H 1.586964 -2.022901 1.643066 H 0.630084 -2.093513 2.883121 C -0.090381 -3.041223 1.268976 H 0.168143 -3.544016 0.324441 H -0.729881 -3.760146 1.817522 H -0.603505 -2.114308 1.012789 Methylamine-30water-NPT-pos-1_02866 FINAL SINGLE POINT ENERGY -95.740442627027 Magnitude (Debye) : 1.54581 N 1.008405 -2.687187 2.145686 H 1.591982 -2.007778 1.659389 H 0.624057 -2.115009 2.904605 C -0.089634 -3.037151 1.270444 H 0.168482 -3.539023 0.330531 H -0.750276 -3.760150 1.831683 H -0.591266 -2.113649 0.994112 Methylamine-30water-NPT-pos-1_02867 FINAL SINGLE POINT ENERGY -95.740464266906 Magnitude (Debye) : 1.53128 N 1.011848 -2.688020 2.145363 H 1.598680 -1.995368 1.673521 H 0.616048 -2.139972 2.924873 C -0.089808 -3.033852 1.272057 H 0.174535 -3.533251 0.340318 H -0.767471 -3.751305 1.840956 H -0.584588 -2.113344 0.975454 Methylamine-30water-NPT-pos-1_02868 FINAL SINGLE POINT ENERGY -95.741319129992 Magnitude (Debye) : 1.50935 N 1.015819 -2.688230 2.145577 H 1.605360 -1.986416 1.686101 H 0.607632 -2.169048 2.941806 C -0.090973 -3.031309 1.273940 H 0.186310 -3.528414 0.352223 H -0.779444 -3.732253 1.843907 H -0.583425 -2.112846 0.957534 Methylamine-30water-NPT-pos-1_02869 FINAL SINGLE POINT ENERGY -95.742814857386 Magnitude (Debye) : 1.48317 N 1.020179 -2.687790 2.146372 H 1.610677 -1.981132 1.697658 H 0.600122 -2.201897 2.954375 C -0.093063 -3.029277 1.276095 H 0.203532 -3.526077 0.364531 H -0.785919 -3.703842 1.840683 H -0.586963 -2.112323 0.941117 Methylamine-30water-NPT-pos-1_02870 FINAL SINGLE POINT ENERGY -95.744068076927 Magnitude (Debye) : 1.45724 N 1.024766 -2.686795 2.147718 H 1.613963 -1.978943 1.708412 H 0.594327 -2.237223 2.962971 C -0.095850 -3.027371 1.278360 H 0.225459 -3.527246 0.376085 H -0.788481 -3.669040 1.833046 H -0.593790 -2.112429 0.926896 Methylamine-30water-NPT-pos-1_02871 FINAL SINGLE POINT ENERGY -95.744128295037 Magnitude (Debye) : 1.43558 N 1.029406 -2.685454 2.149527 H 1.615295 -1.978484 1.718233 H 0.590451 -2.273051 2.969314 C -0.098917 -3.025148 1.280394 H 0.250736 -3.532122 0.386761 H -0.790540 -3.632644 1.824281 H -0.602193 -2.113869 0.915328 Methylamine-30water-NPT-pos-1_02872 FINAL SINGLE POINT ENERGY -95.743086885357 Magnitude (Debye) : 1.42047 N 1.033926 -2.684041 2.151687 H 1.615315 -1.977865 1.726765 H 0.588222 -2.307170 2.975936 C -0.101701 -3.022224 1.281747 H 0.277392 -3.540141 0.397420 H -0.796611 -3.600317 1.818534 H -0.610470 -2.116998 0.906496 Methylamine-30water-NPT-pos-1_02873 FINAL SINGLE POINT ENERGY -95.742079300651 Magnitude (Debye) : 1.41211 N 1.038160 -2.682817 2.154100 H 1.614812 -1.975177 1.733697 H 0.587275 -2.337657 2.985219 C -0.103667 -3.018407 1.282047 H 0.303065 -3.550300 0.409381 H -0.810294 -3.576620 1.819174 H -0.617220 -2.121574 0.900059 Methylamine-30water-NPT-pos-1_02874 FINAL SINGLE POINT ENERGY -95.741696567847 Magnitude (Debye) : 1.40910 N 1.041953 -2.681952 2.156727 H 1.614201 -1.969130 1.739095 H 0.587628 -2.363288 2.998337 C -0.104545 -3.013832 1.281211 H 0.325386 -3.561559 0.423748 H -0.831732 -3.562925 1.826826 H -0.621524 -2.126731 0.895311 Methylamine-30water-NPT-pos-1_02875 FINAL SINGLE POINT ENERGY -95.741328392890 Magnitude (Debye) : 1.40905 N 1.045167 -2.681481 2.159591 H 1.613189 -1.959506 1.743608 H 0.589920 -2.383637 3.014707 C -0.104417 -3.008911 1.279506 H 0.342378 -3.573162 0.440908 H -0.856995 -3.557164 1.838968 H -0.622990 -2.131172 0.891322 Methylamine-30water-NPT-pos-1_02876 FINAL SINGLE POINT ENERGY -95.740508770410 Magnitude (Debye) : 1.40965 N 1.047696 -2.681308 2.162747 H 1.610837 -1.947159 1.748381 H 0.595176 -2.398846 3.032330 C -0.103576 -3.004140 1.277417 H 0.352770 -3.584787 0.460319 H -0.880202 -3.555569 1.851533 H -0.621640 -2.133488 0.887116 Methylamine-30water-NPT-pos-1_02877 FINAL SINGLE POINT ENERGY -95.739721376007 Magnitude (Debye) : 1.40962 N 1.049471 -2.681262 2.166227 H 1.606002 -1.933565 1.754700 H 0.604290 -2.409308 3.048757 C -0.102348 -2.999894 1.275468 H 0.356139 -3.596574 0.480565 H -0.896096 -3.554524 1.860808 H -0.617661 -2.132571 0.881880 Methylamine-30water-NPT-pos-1_02878 FINAL SINGLE POINT ENERGY -95.739779496462 Magnitude (Debye) : 1.40904 N 1.050465 -2.681164 2.170010 H 1.597855 -1.920206 1.763560 H 0.617546 -2.415448 3.062077 C -0.100997 -2.996344 1.274103 H 0.352889 -3.609030 0.499626 H -0.901418 -3.551466 1.864424 H -0.611141 -2.127985 0.875137 Methylamine-30water-NPT-pos-1_02879 FINAL SINGLE POINT ENERGY -95.740958268226 Magnitude (Debye) : 1.40909 N 1.050689 -2.680886 2.174013 H 1.586254 -1.908055 1.775347 H 0.634384 -2.417643 3.071561 C -0.099686 -2.993462 1.273628 H 0.344035 -3.622794 0.515344 H -0.895289 -3.545117 1.861657 H -0.601909 -2.120161 0.866839 Methylamine-30water-NPT-pos-1_02880 FINAL SINGLE POINT ENERGY -95.742701680649 Magnitude (Debye) : 1.41155 N 1.050188 -2.680385 2.178109 H 1.571859 -1.897323 1.789714 H 0.653401 -2.416226 3.077837 C -0.098444 -2.991081 1.274164 H 0.330875 -3.638248 0.526005 H -0.879246 -3.535545 1.853467 H -0.589568 -2.110288 0.857324 Methylamine-30water-NPT-pos-1_02881 FINAL SINGLE POINT ENERGY -95.743945088788 Magnitude (Debye) : 1.41801 N 1.049038 -2.679702 2.182155 H 1.556015 -1.887459 1.805648 H 0.672579 -2.411529 3.082623 C -0.097126 -2.988964 1.275618 H 0.314639 -3.655112 0.530866 H -0.857198 -3.524200 1.842492 H -0.573701 -2.099963 0.847178 Methylamine-30water-NPT-pos-1_02882 FINAL SINGLE POINT ENERGY -95.744014798797 Magnitude (Debye) : 1.42892 N 1.047333 -2.678925 2.186029 H 1.540423 -1.877461 1.821720 H 0.689700 -2.404005 3.087973 C -0.095401 -2.986867 1.277685 H 0.296322 -3.672256 0.530380 H -0.835050 -3.513751 1.832775 H -0.554125 -2.090741 0.837052 Methylamine-30water-NPT-pos-1_02883 FINAL SINGLE POINT ENERGY -95.743387310765 Magnitude (Debye) : 1.44296 N 1.045178 -2.678122 2.189676 H 1.526649 -1.866436 1.836493 H 0.702858 -2.394369 3.095263 C -0.092854 -2.984602 1.279945 H 0.276716 -3.687914 0.526002 H -0.819372 -3.507296 1.828785 H -0.531093 -2.083745 0.827506 Methylamine-30water-NPT-pos-1_02884 FINAL SINGLE POINT ENERGY -95.743058855353 Magnitude (Debye) : 1.45750 N 1.042686 -2.677282 2.193130 H 1.515654 -1.854223 1.848923 H 0.710824 -2.383694 3.104414 C -0.089205 -2.982142 1.282053 H 0.256576 -3.700207 0.519723 H -0.814787 -3.506627 1.833466 H -0.505392 -2.079413 0.818908 Methylamine-30water-NPT-pos-1_02885 FINAL SINGLE POINT ENERGY -95.743002821301 Magnitude (Debye) : 1.46986 N 1.039976 -2.676276 2.196498 H 1.507589 -1.841693 1.858569 H 0.713120 -2.373326 3.113881 C -0.084512 -2.979704 1.283925 H 0.236738 -3.707689 0.513545 H -0.821595 -3.510613 1.846440 H -0.478309 -2.077417 0.811395 Methylamine-30water-NPT-pos-1_02886 FINAL SINGLE POINT ENERGY -95.742429293315 Magnitude (Debye) : 1.47848 N 1.037172 -2.674901 2.199909 H 1.501944 -1.830504 1.865512 H 0.709823 -2.364618 3.121400 C -0.079164 -2.977679 1.285739 H 0.218183 -3.709732 0.509049 H -0.836010 -3.515467 1.864215 H -0.451460 -2.076779 0.804895 Methylamine-30water-NPT-pos-1_02887 FINAL SINGLE POINT ENERGY -95.741257759354 Magnitude (Debye) : 1.48317 N 1.034388 -2.672945 2.203460 H 1.497936 -1.822436 1.870121 H 0.701305 -2.358618 3.124972 C -0.073691 -2.976436 1.287798 H 0.202011 -3.706695 0.507118 H -0.852654 -3.516670 1.882138 H -0.426508 -2.076204 0.799229 Methylamine-30water-NPT-pos-1_02888 FINAL SINGLE POINT ENERGY -95.740231175902 Magnitude (Debye) : 1.48457 N 1.031721 -2.670270 2.207198 H 1.494906 -1.818707 1.872797 H 0.688015 -2.355837 3.123618 C -0.068584 -2.976169 1.290378 H 0.189381 -3.699894 0.507802 H -0.866828 -3.510696 1.896205 H -0.404849 -2.074565 0.794297 Methylamine-30water-NPT-pos-1_02889 FINAL SINGLE POINT ENERGY -95.740003622715 Magnitude (Debye) : 1.48389 N 1.029245 -2.666864 2.211116 H 1.492587 -1.819542 1.873813 H 0.670360 -2.356148 3.117697 C -0.064218 -2.976849 1.293655 H 0.181390 -3.691388 0.510401 H -0.875550 -3.495738 1.903894 H -0.387388 -2.071359 0.790250 Methylamine-30water-NPT-pos-1_02890 FINAL SINGLE POINT ENERGY -95.740599190259 Magnitude (Debye) : 1.48295 N 1.027005 -2.662852 2.215173 H 1.491185 -1.824068 1.873257 H 0.648663 -2.358819 3.108798 C -0.060818 -2.978247 1.297668 H 0.178910 -3.683534 0.513773 H -0.877822 -3.471788 1.904367 H -0.374450 -2.066908 0.787525 Methylamine-30water-NPT-pos-1_02891 FINAL SINGLE POINT ENERGY -95.741435546900 Magnitude (Debye) : 1.48391 N 1.025018 -2.658456 2.219323 H 1.491271 -1.830540 1.871086 H 0.623260 -2.362685 3.099182 C -0.058429 -2.980008 1.302286 H 0.182404 -3.678377 0.516870 H -0.874714 -3.440519 1.898497 H -0.365844 -2.062197 0.786698 Methylamine-30water-NPT-pos-1_02892 FINAL SINGLE POINT ENERGY -95.741724535697 Magnitude (Debye) : 1.48845 N 1.023264 -2.653928 2.223553 H 1.493484 -1.836891 1.867288 H 0.594753 -2.366435 3.090898 C -0.056885 -2.981737 1.307183 H 0.191755 -3.677072 0.519328 H -0.869387 -3.405094 1.888815 H -0.361004 -2.058460 0.788208 Methylamine-30water-NPT-pos-1_02893 FINAL SINGLE POINT ENERGY -95.741073933615 Magnitude (Debye) : 1.49695 N 1.021694 -2.649468 2.227914 H 1.498113 -1.841458 1.862120 H 0.564342 -2.368938 3.084938 C -0.055812 -2.983080 1.311870 H 0.206187 -3.679621 0.521774 H -0.866743 -3.369687 1.879166 H -0.359155 -2.056721 0.792108 Methylamine-30water-NPT-pos-1_02894 FINAL SINGLE POINT ENERGY -95.739974841461 Magnitude (Debye) : 1.50839 N 1.020230 -2.645161 2.232510 H 1.504759 -1.843566 1.856297 H 0.533984 -2.369401 3.080942 C -0.054744 -2.983798 1.315810 H 0.224331 -3.685071 0.525651 H -0.871963 -3.338470 1.873566 H -0.359466 -2.057444 0.797924 Methylamine-30water-NPT-pos-1_02895 FINAL SINGLE POINT ENERGY -95.739158885485 Magnitude (Debye) : 1.52105 N 1.018781 -2.640971 2.237448 H 1.512294 -1.843628 1.850967 H 0.506163 -2.367334 3.077650 C -0.053359 -2.983839 1.318634 H 0.244439 -3.692038 0.532642 H -0.887767 -3.314206 1.874278 H -0.361193 -2.060392 0.804669 Methylamine-30water-NPT-pos-1_02896 FINAL SINGLE POINT ENERGY -95.738587798480 Magnitude (Debye) : 1.53303 N 1.017256 -2.636783 2.242784 H 1.519191 -1.842720 1.847453 H 0.483330 -2.362392 3.073745 C -0.051673 -2.983332 1.320300 H 0.264682 -3.699255 0.544046 H -0.912275 -3.297496 1.880440 H -0.363770 -2.064714 0.810996 Methylamine-30water-NPT-pos-1_02897 FINAL SINGLE POINT ENERGY -95.737851259238 Magnitude (Debye) : 1.54282 N 1.015573 -2.632478 2.248499 H 1.524032 -1.841929 1.846882 H 0.467295 -2.354248 3.068599 C -0.050008 -2.982501 1.321067 H 0.283448 -3.705964 0.560335 H -0.939809 -3.287346 1.888758 H -0.366825 -2.069233 0.815454 Methylamine-30water-NPT-pos-1_02898 FINAL SINGLE POINT ENERGY -95.737113508114 Magnitude (Debye) : 1.54968 N 1.013672 -2.627991 2.254515 H 1.525959 -1.841837 1.849872 H 0.458806 -2.342523 3.062657 C -0.048777 -2.981548 1.321337 H 0.299571 -3.712088 0.580997 H -0.963756 -3.282294 1.895437 H -0.370098 -2.072880 0.816773 Methylamine-30water-NPT-pos-1_02899 FINAL SINGLE POINT ENERGY -95.736941294311 Magnitude (Debye) : 1.55372 N 1.011517 -2.623343 2.260715 H 1.524928 -1.842263 1.856356 H 0.457430 -2.326810 3.057404 C -0.048319 -2.980581 1.321519 H 0.312439 -3.718202 0.604626 H -0.978899 -3.281097 1.897642 H -0.373306 -2.075105 0.814117 Methylamine-30water-NPT-pos-1_02900 FINAL SINGLE POINT ENERGY -95.737709952445 Magnitude (Debye) : 1.55560 N 1.009080 -2.618625 2.266980 H 1.521707 -1.842295 1.865581 H 0.461775 -2.306760 3.054937 C -0.048828 -2.979600 1.321945 H 0.321977 -3.725310 0.629243 H -0.982400 -3.282928 1.894033 H -0.376043 -2.076113 0.807229 Methylamine-30water-NPT-pos-1_02901 FINAL SINGLE POINT ENERGY -95.739314431192 Magnitude (Debye) : 1.55610 N 1.006329 -2.613952 2.273228 H 1.517615 -1.840618 1.876281 H 0.470050 -2.282297 3.057165 C -0.050321 -2.978520 1.322819 H 0.328500 -3.734424 0.652779 H -0.974026 -3.287392 1.884833 H -0.377776 -2.076810 0.796431 Methylamine-30water-NPT-pos-1_02902 FINAL SINGLE POINT ENERGY -95.741165514840 Magnitude (Debye) : 1.55584 N 1.003218 -2.609392 2.279452 H 1.514049 -1.836104 1.887042 H 0.480757 -2.253907 3.064888 C -0.052619 -2.977229 1.324178 H 0.332483 -3.746057 0.673593 H -0.956178 -3.294556 1.871779 H -0.377947 -2.078505 0.782492 Methylamine-30water-NPT-pos-1_02903 FINAL SINGLE POINT ENERGY -95.742411329633 Magnitude (Debye) : 1.55504 N 0.999697 -2.604897 2.285725 H 1.511930 -1.828474 1.896729 H 0.493125 -2.222852 3.077240 C -0.055327 -2.975627 1.325884 H 0.334348 -3.759835 0.690836 H -0.933736 -3.304990 1.857981 H -0.376143 -2.082486 0.766425 Methylamine-30water-NPT-pos-1_02904 FINAL SINGLE POINT ENERGY -95.742694682880 Magnitude (Debye) : 1.55326 N 0.995742 -2.600274 2.292159 H 1.511380 -1.818655 1.904758 H 0.506985 -2.191084 3.091925 C -0.057886 -2.973657 1.327665 H 0.334381 -3.774460 0.704480 H -0.913242 -3.319666 1.847392 H -0.372251 -2.089655 0.749282 Methylamine-30water-NPT-pos-1_02905 FINAL SINGLE POINT ENERGY -95.742598914255 Magnitude (Debye) : 1.54944 N 0.991381 -2.595231 2.298841 H 1.511816 -1.808556 1.911069 H 0.522272 -2.160831 3.106114 C -0.059755 -2.971337 1.329245 H 0.332800 -3.788073 0.715066 H -0.900759 -3.339370 1.843509 H -0.366556 -2.100279 0.731986 Methylamine-30water-NPT-pos-1_02906 FINAL SINGLE POINT ENERGY -95.742739237101 Magnitude (Debye) : 1.54215 N 0.986692 -2.589473 2.305788 H 1.512381 -1.800378 1.915863 H 0.538536 -2.134083 3.117450 C -0.060657 -2.968816 1.330531 H 0.329879 -3.798830 0.723357 H -0.898946 -3.363598 1.847618 H -0.359765 -2.113897 0.715210 Methylamine-30water-NPT-pos-1_02907 FINAL SINGLE POINT ENERGY -95.742800418952 Magnitude (Debye) : 1.53033 N 0.981782 -2.582802 2.312935 H 1.512421 -1.795869 1.919297 H 0.554718 -2.112156 3.124746 C -0.060701 -2.966417 1.331703 H 0.326064 -3.805414 0.730060 H -0.905769 -3.389867 1.858027 H -0.352929 -2.129385 0.699329 Methylamine-30water-NPT-pos-1_02908 FINAL SINGLE POINT ENERGY -95.742284531694 Magnitude (Debye) : 1.51374 N 0.976768 -2.575183 2.320145 H 1.511811 -1.795825 1.921293 H 0.569177 -2.095434 3.128284 C -0.060255 -2.964560 1.333141 H 0.322022 -3.807347 0.735652 H -0.916232 -3.414343 1.871146 H -0.347263 -2.145215 0.684483 Methylamine-30water-NPT-pos-1_02909 FINAL SINGLE POINT ENERGY -95.741390227294 Magnitude (Debye) : 1.49285 N 0.971750 -2.566754 2.327222 H 1.511047 -1.799933 1.921495 H 0.579912 -2.083308 3.129684 C -0.059732 -2.963618 1.335260 H 0.318634 -3.805054 0.740308 H -0.925156 -3.433218 1.883256 H -0.343899 -2.159850 0.670779 Methylamine-30water-NPT-pos-1_02910 FINAL SINGLE POINT ENERGY -95.740802935064 Magnitude (Debye) : 1.46840 N 0.966797 -2.557779 2.333950 H 1.511105 -1.806950 1.919375 H 0.584957 -2.074415 3.131321 C -0.059455 -2.963799 1.338386 H 0.316916 -3.799718 0.743917 H -0.928901 -3.443745 1.891645 H -0.343659 -2.172189 0.658578 Methylamine-30water-NPT-pos-1_02911 FINAL SINGLE POINT ENERGY -95.741079014267 Magnitude (Debye) : 1.44158 N 0.961937 -2.548562 2.340146 H 1.513085 -1.815165 1.914492 H 0.582907 -2.067202 3.135298 C -0.059615 -2.965114 1.342681 H 0.317865 -3.792931 0.746212 H -0.925910 -3.444673 1.895017 H -0.346898 -2.181833 0.648687 Methylamine-30water-NPT-pos-1_02912 FINAL SINGLE POINT ENERGY -95.742155631789 Magnitude (Debye) : 1.41451 N 0.957165 -2.539350 2.345719 H 1.517700 -1.823036 1.906837 H 0.573431 -2.060593 3.142309 C -0.060250 -2.967394 1.348124 H 0.322250 -3.786217 0.746988 H -0.916773 -3.436360 1.893568 H -0.353483 -2.189060 0.642305 Methylamine-30water-NPT-pos-1_02913 FINAL SINGLE POINT ENERGY -95.743254893456 Magnitude (Debye) : 1.38999 N 0.952459 -2.530260 2.350677 H 1.524830 -1.829706 1.897126 H 0.557492 -2.054363 3.151111 C -0.061222 -2.970343 1.354495 H 0.330382 -3.780559 0.746355 H -0.904194 -3.420759 1.888988 H -0.362875 -2.194540 0.640714 Methylamine-30water-NPT-pos-1_02914 FINAL SINGLE POINT ENERGY -95.743565357642 Magnitude (Debye) : 1.37061 N 0.947803 -2.521278 2.355088 H 1.533401 -1.835113 1.886798 H 0.537064 -2.048930 3.159025 C -0.062207 -2.973591 1.361412 H 0.341952 -3.776136 0.744905 H -0.892769 -3.401241 1.884306 H -0.374280 -2.198957 0.644872 Methylamine-30water-NPT-pos-1_02915 FINAL SINGLE POINT ENERGY -95.743190513015 Magnitude (Debye) : 1.35780 N 0.943198 -2.512332 2.359006 H 1.541724 -1.839663 1.877681 H 0.514521 -2.044806 3.163138 C -0.062762 -2.976771 1.368412 H 0.356031 -3.772420 0.743673 H -0.888006 -3.381922 1.883242 H -0.386826 -2.202693 0.655085 Methylamine-30water-NPT-pos-1_02916 FINAL SINGLE POINT ENERGY -95.743068143192 Magnitude (Debye) : 1.35166 N 0.938657 -2.503374 2.362442 H 1.548074 -1.843714 1.871489 H 0.491994 -2.042078 3.161453 C -0.062513 -2.979617 1.375112 H 0.371243 -3.768559 0.743890 H -0.894032 -3.366350 1.888734 H -0.399733 -2.205662 0.670869 Methylamine-30water-NPT-pos-1_02917 FINAL SINGLE POINT ENERGY -95.743491263687 Magnitude (Debye) : 1.35140 N 0.934196 -2.494449 2.365366 H 1.551262 -1.847180 1.869357 H 0.470903 -2.040149 3.153547 C -0.061390 -2.982066 1.381396 H 0.386047 -3.763852 0.746642 H -0.910910 -3.356150 1.901256 H -0.412454 -2.207349 0.691014 Methylamine-30water-NPT-pos-1_02918 FINAL SINGLE POINT ENERGY -95.743663571322 Magnitude (Debye) : 1.35566 N 0.929819 -2.485708 2.367728 H 1.550979 -1.849370 1.871573 H 0.451724 -2.037721 3.140677 C -0.059698 -2.984229 1.387438 H 0.399050 -3.758071 0.752550 H -0.934123 -3.350881 1.918515 H -0.424706 -2.207013 0.713839 Methylamine-30water-NPT-pos-1_02919 FINAL SINGLE POINT ENERGY -95.743008198614 Magnitude (Debye) : 1.36287 N 0.925513 -2.477384 2.369490 H 1.547851 -1.849055 1.877533 H 0.434042 -2.033020 3.125372 C -0.057946 -2.986266 1.393580 H 0.409250 -3.751581 0.761591 H -0.956903 -3.349111 1.936872 H -0.436388 -2.204015 0.737559 Methylamine-30water-NPT-pos-1_02920 FINAL SINGLE POINT ENERGY -95.741947446772 Magnitude (Debye) : 1.37165 N 0.921251 -2.469730 2.370671 H 1.543174 -1.844769 1.885959 H 0.416968 -2.024277 3.110536 C -0.056643 -2.988263 1.400157 H 0.416154 -3.745275 0.773063 H -0.973058 -3.349523 1.953015 H -0.447421 -2.198173 0.760651 Methylamine-30water-NPT-pos-1_02921 FINAL SINGLE POINT ENERGY -95.741316709314 Magnitude (Debye) : 1.38108 N 0.916989 -2.462934 2.371382 H 1.538327 -1.835308 1.895358 H 0.399873 -2.010378 3.098271 C -0.056181 -2.990183 1.407396 H 0.419765 -3.740345 0.785742 H -0.978516 -3.351375 1.964849 H -0.457600 -2.189987 0.782099 Methylamine-30water-NPT-pos-1_02922 FINAL SINGLE POINT ENERGY -95.741497222793 Magnitude (Debye) : 1.39100 N 0.912686 -2.457030 2.371834 H 1.534043 -1.820332 1.904575 H 0.383032 -1.991383 3.089015 C -0.056789 -2.991876 1.415368 H 0.420433 -3.737943 0.798170 H -0.971783 -3.354575 1.971737 H -0.466560 -2.180625 0.801411 Methylamine-30water-NPT-pos-1_02923 FINAL SINGLE POINT ENERGY -95.742100227444 Magnitude (Debye) : 1.40214 N 0.908331 -2.451864 2.372286 H 1.529956 -1.800749 1.913124 H 0.367699 -1.968566 3.081598 C -0.058508 -2.993127 1.423973 H 0.418615 -3.738752 0.809040 H -0.953965 -3.359634 1.974511 H -0.473869 -2.171648 0.818464 Methylamine-30water-NPT-pos-1_02924 FINAL SINGLE POINT ENERGY -95.742393543056 Magnitude (Debye) : 1.41592 N 0.903974 -2.447134 2.372980 H 1.524763 -1.778595 1.921092 H 0.355541 -1.943944 3.074148 C -0.061157 -2.993709 1.432938 H 0.414662 -3.742660 0.817549 H -0.928672 -3.367667 1.975427 H -0.479216 -2.164631 0.833295 Methylamine-30water-NPT-pos-1_02925 FINAL SINGLE POINT ENERGY -95.742060347633 Magnitude (Debye) : 1.43371 N 0.899730 -2.442489 2.374097 H 1.516914 -1.756421 1.928717 H 0.347869 -1.919621 3.065158 C -0.064352 -2.993439 1.441848 H 0.408731 -3.748692 0.823553 H -0.901553 -3.380332 1.977915 H -0.482599 -2.160798 0.845942 Methylamine-30water-NPT-pos-1_02926 FINAL SINGLE POINT ENERGY -95.741639180855 Magnitude (Debye) : 1.45582 N 0.895752 -2.437635 2.375754 H 1.505385 -1.736573 1.935969 H 0.345092 -1.897248 3.054192 C -0.067614 -2.992239 1.450259 H 0.400869 -3.755288 0.827477 H -0.878828 -3.399405 1.985721 H -0.484460 -2.160785 0.856359 Methylamine-30water-NPT-pos-1_02927 FINAL SINGLE POINT ENERGY -95.741825180664 Magnitude (Debye) : 1.48064 N 0.892196 -2.432402 2.378011 H 1.490169 -1.720625 1.942293 H 0.346520 -1.877694 3.042082 C -0.070593 -2.990205 1.457864 H 0.391175 -3.760753 0.830054 H -0.864635 -3.425690 2.001224 H -0.485729 -2.164546 0.864397 Methylamine-30water-NPT-pos-1_02928 FINAL SINGLE POINT ENERGY -95.742292939940 Magnitude (Debye) : 1.50505 N 0.889180 -2.426767 2.380878 H 1.472403 -1.709085 1.946585 H 0.350486 -1.860958 3.030720 C -0.073264 -2.987670 1.464647 H 0.379956 -3.763706 0.832042 H -0.858860 -3.457799 2.023893 H -0.487749 -2.171392 0.869840 Methylamine-30water-NPT-pos-1_02929 FINAL SINGLE POINT ENERGY -95.742175838464 Magnitude (Debye) : 1.52556 N 0.886755 -2.420825 2.384328 H 1.454122 -1.701414 1.947351 H 0.354780 -1.846399 3.022506 C -0.075889 -2.985143 1.470874 H 0.367812 -3.763368 0.833999 H -0.857728 -3.492100 2.050462 H -0.492068 -2.180201 0.872506 Methylamine-30water-NPT-pos-1_02930 FINAL SINGLE POINT ENERGY -95.741444842120 Magnitude (Debye) : 1.53931 N 0.884892 -2.414718 2.388314 H 1.437697 -1.696407 1.943084 H 0.357359 -1.833236 3.019506 C -0.078830 -2.983154 1.476938 H 0.355643 -3.759679 0.836146 H -0.856431 -3.524045 2.076638 H -0.500118 -2.189789 0.872437 Methylamine-30water-NPT-pos-1_02931 FINAL SINGLE POINT ENERGY -95.740895834521 Magnitude (Debye) : 1.54448 N 0.883494 -2.408543 2.392784 H 1.425043 -1.692896 1.932805 H 0.357096 -1.821172 3.022620 C -0.082392 -2.982084 1.483202 H 0.344595 -3.753246 0.838327 H -0.851279 -3.549652 2.098732 H -0.512866 -2.199359 0.870150 Methylamine-30water-NPT-pos-1_02932 FINAL SINGLE POINT ENERGY -95.741152147068 Magnitude (Debye) : 1.54072 N 0.882429 -2.402278 2.397679 H 1.416912 -1.690488 1.916618 H 0.354182 -1.810713 3.031183 C -0.086765 -2.982090 1.489910 H 0.335914 -3.745114 0.840093 H -0.840507 -3.566344 2.114462 H -0.530565 -2.208793 0.866787 Methylamine-30water-NPT-pos-1_02933 FINAL SINGLE POINT ENERGY -95.742103862759 Magnitude (Debye) : 1.52963 N 0.881576 -2.395777 2.402899 H 1.412691 -1.689821 1.895931 H 0.349911 -1.802927 3.043264 C -0.092015 -2.983108 1.497143 H 0.330743 -3.736409 0.840915 H -0.824312 -3.573259 2.123191 H -0.552708 -2.218608 0.864023 Methylamine-30water-NPT-pos-1_02934 FINAL SINGLE POINT ENERGY -95.743158330253 Magnitude (Debye) : 1.51460 N 0.880850 -2.388853 2.408283 H 1.410829 -1.692127 1.873172 H 0.346029 -1.798818 3.056467 C -0.098060 -2.984907 1.504810 H 0.329870 -3.727935 0.840487 H -0.804719 -3.571377 2.125996 H -0.578199 -2.229608 0.863734 Methylamine-30water-NPT-pos-1_02935 FINAL SINGLE POINT ENERGY -95.743660380977 Magnitude (Debye) : 1.49948 N 0.880212 -2.381384 2.413627 H 1.409572 -1.698446 1.851126 H 0.344050 -1.798744 3.068772 C -0.104646 -2.987171 1.512661 H 0.333521 -3.719909 0.838992 H -0.785420 -3.563584 2.125692 H -0.605654 -2.242440 0.867558 Methylamine-30water-NPT-pos-1_02936 FINAL SINGLE POINT ENERGY -95.743463105905 Magnitude (Debye) : 1.48686 N 0.879658 -2.373391 2.418706 H 1.407614 -1.708984 1.832214 H 0.344786 -1.802116 3.079113 C -0.111357 -2.989556 1.520333 H 0.341259 -3.711961 0.837192 H -0.771264 -3.554380 2.126509 H -0.633720 -2.257237 0.876517 Methylamine-30water-NPT-pos-1_02937 FINAL SINGLE POINT ENERGY -95.743190637121 Magnitude (Debye) : 1.47712 N 0.879191 -2.365056 2.423309 H 1.404479 -1.722813 1.817943 H 0.348171 -1.807411 3.087574 C -0.117717 -2.991789 1.527472 H 0.352059 -3.703392 0.836272 H -0.766846 -3.548689 2.132877 H -0.661337 -2.273455 0.890811 Methylamine-30water-NPT-pos-1_02938 FINAL SINGLE POINT ENERGY -95.743420419460 Magnitude (Debye) : 1.46902 N 0.878802 -2.356695 2.427259 H 1.400627 -1.737926 1.808600 H 0.353401 -1.812474 3.095220 C -0.123389 -2.993788 1.533936 H 0.364518 -3.693558 0.837511 H -0.774172 -3.549714 2.147222 H -0.687913 -2.289901 0.909803 Methylamine-30water-NPT-pos-1_02939 FINAL SINGLE POINT ENERGY -95.743674880899 Magnitude (Debye) : 1.46081 N 0.878436 -2.348683 2.430448 H 1.397276 -1.751574 1.803280 H 0.359348 -1.815069 3.103536 C -0.128325 -2.995732 1.539933 H 0.377162 -3.682210 0.841886 H -0.791081 -3.557367 2.168322 H -0.713349 -2.304957 0.932211 Methylamine-30water-NPT-pos-1_02940 FINAL SINGLE POINT ENERGY -95.743258086701 Magnitude (Debye) : 1.45088 N 0.877981 -2.341366 2.432859 H 1.395942 -1.760909 1.800346 H 0.365177 -1.813567 3.113583 C -0.132737 -2.997950 1.545956 H 0.388734 -3.669667 0.849762 H -0.812229 -3.568911 2.192048 H -0.737865 -2.316976 0.956458 Methylamine-30water-NPT-pos-1_02941 FINAL SINGLE POINT ENERGY -95.742367562214 Magnitude (Debye) : 1.43810 N 0.877296 -2.334961 2.434559 H 1.397693 -1.763819 1.798300 H 0.370835 -1.807449 3.125269 C -0.136934 -3.000714 1.552566 H 0.398403 -3.656802 0.860728 H -0.831604 -3.580938 2.213648 H -0.761639 -2.324764 0.981109 Methylamine-30water-NPT-pos-1_02942 FINAL SINGLE POINT ENERGY -95.741684015047 Magnitude (Debye) : 1.42204 N 0.876258 -2.329503 2.435645 H 1.402454 -1.759669 1.796680 H 0.377052 -1.797347 3.137219 C -0.141208 -3.004102 1.560215 H 0.405819 -3.644872 0.873661 H -0.844424 -3.590832 2.229509 H -0.784426 -2.327958 1.005219 Methylamine-30water-NPT-pos-1_02943 FINAL SINGLE POINT ENERGY -95.741636441856 Magnitude (Debye) : 1.40336 N 0.874818 -2.324856 2.436191 H 1.408832 -1.749459 1.796311 H 0.384874 -1.784616 3.147354 C -0.145782 -3.007973 1.569159 H 0.411001 -3.635215 0.886988 H -0.847899 -3.597305 2.237863 H -0.805382 -2.327126 1.028431 Methylamine-30water-NPT-pos-1_02944 FINAL SINGLE POINT ENERGY -95.742203934275 Magnitude (Debye) : 1.38411 N 0.873011 -2.320799 2.436234 H 1.414651 -1.735312 1.798719 H 0.395054 -1.770762 3.153771 C -0.150765 -3.012036 1.579444 H 0.414091 -3.628885 0.899117 H -0.841385 -3.600488 2.238925 H -0.823229 -2.323533 1.050800 Methylamine-30water-NPT-pos-1_02945 FINAL SINGLE POINT ENERGY -95.742961108809 Magnitude (Debye) : 1.36746 N 0.870934 -2.317121 2.435800 H 1.417802 -1.719652 1.805171 H 0.407636 -1.756999 3.155465 C -0.156096 -3.015922 1.590895 H 0.415058 -3.626305 0.908888 H -0.826401 -3.601962 2.234894 H -0.836670 -2.318713 1.072498 Methylamine-30water-NPT-pos-1_02946 FINAL SINGLE POINT ENERGY -95.743333062751 Magnitude (Debye) : 1.35675 N 0.868709 -2.313684 2.434925 H 1.416953 -1.704490 1.815928 H 0.421826 -1.744013 3.152663 C -0.161504 -3.019247 1.603137 H 0.413532 -3.627109 0.915850 H -0.806486 -3.604712 2.229791 H -0.844828 -2.314050 1.093577 Methylamine-30water-NPT-pos-1_02947 FINAL SINGLE POINT ENERGY -95.743224306856 Magnitude (Debye) : 1.35402 N 0.866457 -2.310456 2.433674 H 1.411893 -1.690984 1.829923 H 0.436121 -1.731935 3.146774 C -0.166544 -3.021657 1.615656 H 0.408869 -3.630248 0.920247 H -0.786486 -3.612648 2.228751 H -0.847561 -2.310495 1.113869 Methylamine-30water-NPT-pos-1_02948 FINAL SINGLE POINT ENERGY -95.743262417084 Magnitude (Debye) : 1.35895 N 0.864271 -2.307491 2.432151 H 1.403547 -1.679290 1.844861 H 0.448645 -1.720539 3.139977 C -0.170760 -3.022926 1.627961 H 0.400409 -3.634341 0.922765 H -0.770747 -3.629106 2.236248 H -0.845593 -2.308437 1.133002 Methylamine-30water-NPT-pos-1_02949 FINAL SINGLE POINT ENERGY -95.743767173903 Magnitude (Debye) : 1.36891 N 0.862202 -2.304890 2.430505 H 1.393646 -1.668729 1.857701 H 0.457639 -1.709621 3.134493 C -0.173904 -3.023099 1.639803 H 0.387771 -3.638071 0.924193 H -0.760800 -3.654621 2.253749 H -0.840483 -2.307707 1.150479 Methylamine-30water-NPT-pos-1_02950 FINAL SINGLE POINT ENERGY -95.744079884027 Magnitude (Debye) : 1.38016 N 0.860274 -2.302730 2.428933 H 1.384050 -1.658347 1.865493 H 0.461949 -1.699459 3.131783 C -0.176025 -3.022548 1.651255 H 0.371057 -3.640494 0.925155 H -0.754686 -3.685886 2.278835 H -0.834396 -2.307712 1.165809 Methylamine-30water-NPT-pos-1_02951 FINAL SINGLE POINT ENERGY -95.743677573868 Magnitude (Debye) : 1.38926 N 0.858514 -2.300984 2.427642 H 1.375911 -1.647717 1.866352 H 0.461301 -1.691017 3.132061 C -0.177367 -3.021821 1.662590 H 0.350916 -3.641176 0.925944 H -0.748677 -3.717208 2.306801 H -0.829674 -2.307713 1.178675 Methylamine-30water-NPT-pos-1_02952 FINAL SINGLE POINT ENERGY -95.742894115485 Magnitude (Debye) : 1.39376 N 0.856987 -2.299500 2.426793 H 1.369138 -1.637528 1.860081 H 0.456246 -1.685733 3.134410 C -0.178226 -3.021414 1.674082 H 0.328477 -3.640182 0.926482 H -0.739448 -3.742926 2.332979 H -0.828291 -2.307224 1.189157 Methylamine-30water-NPT-pos-1_02953 FINAL SINGLE POINT ENERGY -95.742407922279 Magnitude (Debye) : 1.39256 N 0.855797 -2.298041 2.426459 H 1.362550 -1.629454 1.848065 H 0.447848 -1.684973 3.137375 C -0.178879 -3.021630 1.685879 H 0.305178 -3.637943 0.926394 H -0.725155 -3.758991 2.354115 H -0.831381 -2.306370 1.197905 Methylamine-30water-NPT-pos-1_02954 FINAL SINGLE POINT ENERGY -95.742617128284 Magnitude (Debye) : 1.38649 N 0.855050 -2.296380 2.426625 H 1.354577 -1.625394 1.832559 H 0.437308 -1.689496 3.139643 C -0.179553 -3.022547 1.697962 H 0.282513 -3.635037 0.925209 H -0.705613 -3.763554 2.368832 H -0.839082 -2.305972 1.206138 Methylamine-30water-NPT-pos-1_02955 FINAL SINGLE POINT ENERGY -95.743317235807 Magnitude (Debye) : 1.37853 N 0.854818 -2.294381 2.427206 H 1.343990 -1.626625 1.815861 H 0.425655 -1.699129 3.140545 C -0.180392 -3.024052 1.710140 H 0.261779 -3.631925 0.922621 H -0.682180 -3.757144 2.377719 H -0.850721 -2.307276 1.215411 Methylamine-30water-NPT-pos-1_02956 FINAL SINGLE POINT ENERGY -95.743766252420 Magnitude (Debye) : 1.37300 N 0.855119 -2.292036 2.428073 H 1.330366 -1.633265 1.799699 H 0.413585 -1.712720 3.140255 C -0.181419 -3.025889 1.722052 H 0.243876 -3.628758 0.918738 H -0.657588 -3.742724 2.383349 H -0.865209 -2.311492 1.227248 Methylamine-30water-NPT-pos-1_02957 FINAL SINGLE POINT ENERGY -95.743374876504 Magnitude (Debye) : 1.37364 N 0.855913 -2.289468 2.429084 H 1.314225 -1.644115 1.784889 H 0.401467 -1.728382 3.139679 C -0.182516 -3.027699 1.733201 H 0.229240 -3.625337 0.914173 H -0.635604 -3.725445 2.390047 H -0.881438 -2.319359 1.242796 Methylamine-30water-NPT-pos-1_02958 FINAL SINGLE POINT ENERGY -95.742545461538 Magnitude (Debye) : 1.38194 N 0.857110 -2.286887 2.430130 H 1.296878 -1.656832 1.771286 H 0.389511 -1.743945 3.140057 C -0.183483 -3.029127 1.743053 H 0.217898 -3.621267 0.909939 H -0.620109 -3.711438 2.402810 H -0.898582 -2.330889 1.262614 Methylamine-30water-NPT-pos-1_02959 FINAL SINGLE POINT ENERGY -95.742292573217 Magnitude (Debye) : 1.39694 N 0.858585 -2.284529 2.431155 H 1.280010 -1.668448 1.758071 H 0.378065 -1.757510 3.142363 C -0.184169 -3.030004 1.751259 H 0.209591 -3.616202 0.907174 H -0.613424 -3.705244 2.424921 H -0.916260 -2.345316 1.286606 Methylamine-30water-NPT-pos-1_02960 FINAL SINGLE POINT ENERGY -95.742627323673 Magnitude (Debye) : 1.41618 N 0.860203 -2.282575 2.432148 H 1.265061 -1.676212 1.744439 H 0.367910 -1.767876 3.146804 C -0.184605 -3.030511 1.757865 H 0.203929 -3.610073 0.906802 H -0.614870 -3.707385 2.455524 H -0.934557 -2.361251 1.314113 Methylamine-30water-NPT-pos-1_02961 FINAL SINGLE POINT ENERGY -95.742617799295 Magnitude (Debye) : 1.43648 N 0.861854 -2.281092 2.433095 H 1.252649 -1.678453 1.730446 H 0.360306 -1.774648 3.152696 C -0.184992 -3.031112 1.763317 H 0.200527 -3.603187 0.909240 H -0.621096 -3.714642 2.489726 H -0.953854 -2.377007 1.344107 Methylamine-30water-NPT-pos-1_02962 FINAL SINGLE POINT ENERGY -95.741937806787 Magnitude (Debye) : 1.45428 N 0.863477 -2.280018 2.433916 H 1.242402 -1.674996 1.717429 H 0.356730 -1.778022 3.158824 C -0.185597 -3.032305 1.768238 H 0.199070 -3.596194 0.914240 H -0.627849 -3.722614 2.521181 H -0.974480 -2.391030 1.375445 Methylamine-30water-NPT-pos-1_02963 FINAL SINGLE POINT ENERGY -95.741213759342 Magnitude (Debye) : 1.46633 N 0.865049 -2.279202 2.434466 H 1.233295 -1.666890 1.707613 H 0.358438 -1.778443 3.163998 C -0.186659 -3.034418 1.773212 H 0.199315 -3.589933 0.920938 H -0.631510 -3.727909 2.544586 H -0.996297 -2.402313 1.407103 Methylamine-30water-NPT-pos-1_02964 FINAL SINGLE POINT ENERGY -95.741192875408 Magnitude (Debye) : 1.47088 N 0.866565 -2.278474 2.434573 H 1.224237 -1.655726 1.703181 H 0.366079 -1.776320 3.167533 C -0.188352 -3.037548 1.778660 H 0.200999 -3.585203 0.928119 H -0.629773 -3.728979 2.556888 H -1.018442 -2.410616 1.438282 Methylamine-30water-NPT-pos-1_02965 FINAL SINGLE POINT ENERGY -95.742034568214 Magnitude (Debye) : 1.46859 N 0.868016 -2.277698 2.434094 H 1.214548 -1.642971 1.705402 H 0.379511 -1.771903 3.169483 C -0.190766 -3.041578 1.784788 H 0.203731 -3.582492 0.934611 H -0.621796 -3.726214 2.557603 H -1.039400 -2.416387 1.468355 Methylamine-30water-NPT-pos-1_02966 FINAL SINGLE POINT ENERGY -95.743124244402 Magnitude (Debye) : 1.46244 N 0.869370 -2.276798 2.432951 H 1.204175 -1.629535 1.714136 H 0.397844 -1.765312 3.170614 C -0.193869 -3.046216 1.791560 H 0.206890 -3.581776 0.939649 H -0.608214 -3.721884 2.548872 H -1.057404 -2.420464 1.496748 Methylamine-30water-NPT-pos-1_02967 FINAL SINGLE POINT ENERGY -95.743610814838 Magnitude (Debye) : 1.45624 N 0.870578 -2.275772 2.431153 H 1.193664 -1.615592 1.727775 H 0.419689 -1.756711 3.172146 C -0.197481 -3.051043 1.798693 H 0.209641 -3.582462 0.943046 H -0.591037 -3.720016 2.535303 H -1.070943 -2.423730 1.522865 Methylamine-30water-NPT-pos-1_02968 FINAL SINGLE POINT ENERGY -95.743422490749 Magnitude (Debye) : 1.45274 N 0.871579 -2.274663 2.428797 H 1.183946 -1.600680 1.743603 H 0.443543 -1.746550 3.175310 C -0.201291 -3.055568 1.805729 H 0.211047 -3.583539 0.945086 H -0.573170 -3.725772 2.523121 H -1.079162 -2.426861 1.546111 Methylamine-30water-NPT-pos-1_02969 FINAL SINGLE POINT ENERGY -95.743507135157 Magnitude (Debye) : 1.45241 N 0.872321 -2.273514 2.426039 H 1.175937 -1.584139 1.758551 H 0.468141 -1.735786 3.180871 C -0.204957 -3.059373 1.812222 H 0.210262 -3.583871 0.946248 H -0.557205 -3.743597 2.517911 H -1.082070 -2.430227 1.565999 Methylamine-30water-NPT-pos-1_02970 FINAL SINGLE POINT ENERGY -95.744337436507 Magnitude (Debye) : 1.45350 N 0.872785 -2.272309 2.423046 H 1.170082 -1.565815 1.770157 H 0.492641 -1.725914 3.188843 C -0.208244 -3.062325 1.818007 H 0.206717 -3.582496 0.946910 H -0.543929 -3.774450 2.521582 H -1.080574 -2.433876 1.582258 Methylamine-30water-NPT-pos-1_02971 FINAL SINGLE POINT ENERGY -95.744944436805 Magnitude (Debye) : 1.45294 N 0.873008 -2.270935 2.419937 H 1.166083 -1.546640 1.777283 H 0.516584 -1.718757 3.198560 C -0.211066 -3.064671 1.823294 H 0.200223 -3.578838 0.947164 H -0.531988 -3.814518 2.531307 H -1.076354 -2.437576 1.594897 Methylamine-30water-NPT-pos-1_02972 FINAL SINGLE POINT ENERGY -95.744473573474 Magnitude (Debye) : 1.44732 N 0.873089 -2.269210 2.416757 H 1.162993 -1.528620 1.780154 H 0.539710 -1.716061 3.209039 C -0.213412 -3.066894 1.828504 H 0.190999 -3.572750 0.946748 H -0.519135 -3.857032 2.541708 H -1.071557 -2.440910 1.604203 Methylamine-30water-NPT-pos-1_02973 FINAL SINGLE POINT ENERGY -95.743347814836 Magnitude (Debye) : 1.43359 N 0.873163 -2.266960 2.413496 H 1.159629 -1.514180 1.779794 H 0.561778 -1.719076 3.219428 C -0.215266 -3.069473 1.834033 H 0.179603 -3.564446 0.945112 H -0.503604 -3.895181 2.547789 H -1.068303 -2.443482 1.610739 Methylamine-30water-NPT-pos-1_02974 FINAL SINGLE POINT ENERGY -95.742606958388 Magnitude (Debye) : 1.40985 N 0.873355 -2.264089 2.410119 H 1.155014 -1.505294 1.777309 H 0.582451 -1.728265 3.229323 C -0.216597 -3.072722 1.840119 H 0.166809 -3.554326 0.941584 H -0.484670 -3.923951 2.546480 H -1.068100 -2.445228 1.615345 Methylamine-30water-NPT-pos-1_02975 FINAL SINGLE POINT ENERGY -95.742805856089 Magnitude (Debye) : 1.37637 N 0.873744 -2.260621 2.406593 H 1.148678 -1.502823 1.773371 H 0.601266 -1.743224 3.238876 C -0.217385 -3.076723 1.846793 H 0.153429 -3.542781 0.935624 H -0.462616 -3.940786 2.536974 H -1.071424 -2.446648 1.619134 Methylamine-30water-NPT-pos-1_02976 FINAL SINGLE POINT ENERGY -95.743550319463 Magnitude (Debye) : 1.33612 N 0.874341 -2.256713 2.402913 H 1.140744 -1.506222 1.767990 H 0.617690 -1.762803 3.248658 C -0.217623 -3.081322 1.853865 H 0.140163 -3.530028 0.927083 H -0.438536 -3.945817 2.520648 H -1.077712 -2.448793 1.623412 Methylamine-30water-NPT-pos-1_02977 FINAL SINGLE POINT ENERGY -95.743844580649 Magnitude (Debye) : 1.29410 N 0.875091 -2.252625 2.399120 H 1.131836 -1.513599 1.760540 H 0.631249 -1.785394 3.259296 C -0.217298 -3.086140 1.860934 H 0.127501 -3.516056 0.916356 H -0.414124 -3.942027 2.500913 H -1.085747 -2.452967 1.629520 Methylamine-30water-NPT-pos-1_02978 FINAL SINGLE POINT ENERGY -95.743065951762 Magnitude (Debye) : 1.25563 N 0.875893 -2.248661 2.395308 H 1.122820 -1.522214 1.750099 H 0.641671 -1.809295 3.270980 C -0.216368 -3.090609 1.867430 H 0.115718 -3.500710 0.904363 H -0.391396 -3.935150 2.482865 H -1.094215 -2.460311 1.638651 Methylamine-30water-NPT-pos-1_02979 FINAL SINGLE POINT ENERGY -95.741905830049 Magnitude (Debye) : 1.22454 N 0.876626 -2.245090 2.391600 H 1.114425 -1.529382 1.736110 H 0.648995 -1.833001 3.283105 C -0.214768 -3.094093 1.872729 H 0.104933 -3.483877 0.892334 H -0.372192 -3.932404 2.472121 H -1.102195 -2.471465 1.651693 Methylamine-30water-NPT-pos-1_02980 FINAL SINGLE POINT ENERGY -95.741678510555 Magnitude (Debye) : 1.20260 N 0.877185 -2.242069 2.388085 H 1.106904 -1.533470 1.719134 H 0.653573 -1.855297 3.294284 C -0.212457 -3.096150 1.876380 H 0.095193 -3.465677 0.881510 H -0.357459 -3.939299 2.472449 H -1.109446 -2.486391 1.669170 Methylamine-30water-NPT-pos-1_02981 FINAL SINGLE POINT ENERGY -95.742343653731 Magnitude (Debye) : 1.19025 N 0.877499 -2.239615 2.384764 H 1.099944 -1.534368 1.701149 H 0.655946 -1.875171 3.302806 C -0.209449 -3.096807 1.878321 H 0.086539 -3.446574 0.872831 H -0.346775 -3.956172 2.483444 H -1.116453 -2.504396 1.691239 Methylamine-30water-NPT-pos-1_02982 FINAL SINGLE POINT ENERGY -95.742678443355 Magnitude (Debye) : 1.18682 N 0.877531 -2.237654 2.381544 H 1.092899 -1.533103 1.685053 H 0.656669 -1.891686 3.307282 C -0.205815 -3.096556 1.878879 H 0.079035 -3.427365 0.866697 H -0.338620 -3.978126 2.500707 H -1.124216 -2.524329 1.717755 Methylamine-30water-NPT-pos-1_02983 FINAL SINGLE POINT ENERGY -95.742264435945 Magnitude (Debye) : 1.19017 N 0.877274 -2.236084 2.378288 H 1.085177 -1.530965 1.673661 H 0.656146 -1.903900 3.307159 C -0.201658 -3.096056 1.878570 H 0.072763 -3.409040 0.862859 H -0.331130 -3.998387 2.518363 H -1.133774 -2.544907 1.748336 Methylamine-30water-NPT-pos-1_02984 FINAL SINGLE POINT ENERGY -95.741779229816 Magnitude (Debye) : 1.19686 N 0.876736 -2.234829 2.374864 H 1.076528 -1.528729 1.668769 H 0.654530 -1.910899 3.302902 C -0.197109 -3.095852 1.877896 H 0.067755 -3.392587 0.860492 H -0.322655 -4.011445 2.531391 H -1.145599 -2.565084 1.782423 Methylamine-30water-NPT-pos-1_02985 FINAL SINGLE POINT ENERGY -95.741941677474 Magnitude (Debye) : 1.20363 N 0.875935 -2.233865 2.371208 H 1.067147 -1.526228 1.670639 H 0.651741 -1.911922 3.295792 C -0.192347 -3.096260 1.877244 H 0.063926 -3.378802 0.858465 H -0.311979 -4.014362 2.536654 H -1.159129 -2.584300 1.819270 Methylamine-30water-NPT-pos-1_02986 FINAL SINGLE POINT ENERGY -95.742770659162 Magnitude (Debye) : 1.20922 N 0.874903 -2.233203 2.367350 H 1.057600 -1.522305 1.677967 H 0.647592 -1.906559 3.287407 C -0.187595 -3.097366 1.876845 H 0.060997 -3.368147 0.855720 H -0.298347 -4.006975 2.533117 H -1.172732 -2.602459 1.857876 Methylamine-30water-NPT-pos-1_02987 FINAL SINGLE POINT ENERGY -95.743662632246 Magnitude (Debye) : 1.21530 N 0.873683 -2.232860 2.363423 H 1.048606 -1.515187 1.688338 H 0.641966 -1.894977 3.278970 C -0.183087 -3.099042 1.876749 H 0.058482 -3.360669 0.851652 H -0.281441 -3.991842 2.521855 H -1.184162 -2.619703 1.896932 Methylamine-30water-NPT-pos-1_02988 FINAL SINGLE POINT ENERGY -95.743886138160 Magnitude (Debye) : 1.22572 N 0.872340 -2.232793 2.359615 H 1.040727 -1.503283 1.699143 H 0.634975 -1.878052 3.270875 C -0.179017 -3.100981 1.876810 H 0.055723 -3.356014 0.846294 H -0.261336 -3.974120 2.505968 H -1.191271 -2.636124 1.934891 Methylamine-30water-NPT-pos-1_02989 FINAL SINGLE POINT ENERGY -95.743330256520 Magnitude (Debye) : 1.24443 N 0.870969 -2.232841 2.356091 H 1.034091 -1.486228 1.708625 H 0.626990 -1.857323 3.262662 C -0.175501 -3.102742 1.876721 H 0.051996 -3.353525 0.840237 H -0.238362 -3.960914 2.490097 H -1.192659 -2.651602 1.970149 Methylamine-30water-NPT-pos-1_02990 FINAL SINGLE POINT ENERGY -95.742794194561 Magnitude (Debye) : 1.27349 N 0.869689 -2.232696 2.352922 H 1.028329 -1.465483 1.716404 H 0.618539 -1.834765 3.253432 C -0.172581 -3.103902 1.876133 H 0.046647 -3.352394 0.834333 H -0.212854 -3.959201 2.478894 H -1.188060 -2.665791 2.001295 Methylamine-30water-NPT-pos-1_02991 FINAL SINGLE POINT ENERGY -95.742961595054 Magnitude (Debye) : 1.31198 N 0.868626 -2.231970 2.350078 H 1.022785 -1.443985 1.723113 H 0.610125 -1.812438 3.242455 C -0.170224 -3.104315 1.874878 H 0.039223 -3.351856 0.829343 H -0.184967 -3.972366 2.474561 H -1.178455 -2.678222 2.027358 Methylamine-30water-NPT-pos-1_02992 FINAL SINGLE POINT ENERGY -95.743243384313 Magnitude (Debye) : 1.35608 N 0.867880 -2.230295 2.347462 H 1.016840 -1.425064 1.729521 H 0.602074 -1.792149 3.229636 C -0.168322 -3.104282 1.873101 H 0.029552 -3.351312 0.825663 H -0.154859 -3.997953 2.475390 H -1.165940 -2.688418 2.047960 Methylamine-30water-NPT-pos-1_02993 FINAL SINGLE POINT ENERGY -95.742785000195 Magnitude (Debye) : 1.39982 N 0.867501 -2.227416 2.344956 H 1.010177 -1.411316 1.735789 H 0.594446 -1.775210 3.215716 C -0.166674 -3.104409 1.871169 H 0.017763 -3.350375 0.823206 H -0.123138 -4.029183 2.477045 H -1.153333 -2.696006 2.063333 Methylamine-30water-NPT-pos-1_02994 FINAL SINGLE POINT ENERGY -95.741745567768 Magnitude (Debye) : 1.43624 N 0.867480 -2.223244 2.342452 H 1.002879 -1.403897 1.741155 H 0.587053 -1.762330 3.202168 C -0.165023 -3.105315 1.869470 H 0.004245 -3.348834 0.821430 H -0.091002 -4.058488 2.475074 H -1.143499 -2.700846 2.074162 Methylamine-30water-NPT-pos-1_02995 FINAL SINGLE POINT ENERGY -95.740986697181 Magnitude (Debye) : 1.45905 N 0.867758 -2.217867 2.339878 H 0.995396 -1.402296 1.743981 H 0.579561 -1.753647 3.190829 C -0.163137 -3.107420 1.868294 H -0.010438 -3.346559 0.819516 H -0.060011 -4.079972 2.466483 H -1.138458 -2.703213 2.081305 Methylamine-30water-NPT-pos-1_02996 FINAL SINGLE POINT ENERGY -95.741138570226 Magnitude (Debye) : 1.46492 N 0.868239 -2.211513 2.337213 H 0.988387 -1.404575 1.742130 H 0.571689 -1.748907 3.183338 C -0.160889 -3.110879 1.867795 H -0.025648 -3.343410 0.816642 H -0.031740 -4.090302 2.450142 H -1.138660 -2.703933 2.085492 Methylamine-30water-NPT-pos-1_02997 FINAL SINGLE POINT ENERGY -95.742179815219 Magnitude (Debye) : 1.45515 N 0.868808 -2.204480 2.334491 H 0.982500 -1.408144 1.733644 H 0.563422 -1.747694 3.180517 C -0.158296 -3.115581 1.867979 H -0.040752 -3.339164 0.812288 H -0.007474 -4.088905 2.426704 H -1.142878 -2.704342 2.087189 Methylamine-30water-NPT-pos-1_02998 FINAL SINGLE POINT ENERGY -95.743378905860 Magnitude (Debye) : 1.43551 N 0.869346 -2.197038 2.331762 H 0.978128 -1.410932 1.717647 H 0.555139 -1.749587 3.181993 C -0.155493 -3.121169 1.868687 H -0.055173 -3.333483 0.806448 H 0.012050 -4.078079 2.398478 H -1.148775 -2.706005 2.086658 Methylamine-30water-NPT-pos-1_02999 FINAL SINGLE POINT ENERGY -95.743687801500 Magnitude (Debye) : 1.41380 N 0.869743 -2.189359 2.329035 H 0.975265 -1.412383 1.695057 H 0.547568 -1.754142 3.186285 C -0.152686 -3.127053 1.869576 H -0.068383 -3.325969 0.799645 H 0.026886 -4.063084 2.369271 H -1.153826 -2.710339 2.084139 Methylamine-30water-NPT-pos-1_03000 FINAL SINGLE POINT ENERGY -95.742832356282 Magnitude (Debye) : 1.39631 N 0.869910 -2.181515 2.326248 H 0.973533 -1.413548 1.668577 H 0.541573 -1.760750 3.191336 C -0.150095 -3.132476 1.870170 H -0.079881 -3.316301 0.792749 H 0.037947 -4.051585 2.343871 H -1.156129 -2.718299 2.080031 Methylamine-30water-NPT-pos-1_03001 FINAL SINGLE POINT ENERGY -95.741961203966 Magnitude (Debye) : 1.38565 N 0.869777 -2.173546 2.323269 H 0.972366 -1.416202 1.641861 H 0.537874 -1.768498 3.195206 C -0.147883 -3.136710 1.869993 H -0.089164 -3.304392 0.786675 H 0.046627 -4.051241 2.326627 H -1.154926 -2.730195 2.074992 Methylamine-30water-NPT-pos-1_03002 FINAL SINGLE POINT ENERGY -95.742149667140 Magnitude (Debye) : 1.38128 N 0.869294 -2.165530 2.319941 H 0.971214 -1.421723 1.618345 H 0.536831 -1.776123 3.196633 C -0.146059 -3.139397 1.868770 H -0.095728 -3.290506 0.782091 H 0.053863 -4.065489 2.319319 H -1.150793 -2.745662 2.069956 Methylamine-30water-NPT-pos-1_03003 FINAL SINGLE POINT ENERGY -95.742728406630 Magnitude (Debye) : 1.38099 N 0.868423 -2.157630 2.316131 H 0.969685 -1.430332 1.600302 H 0.538359 -1.782106 3.195313 C -0.144427 -3.140753 1.866541 H -0.099096 -3.275280 0.779201 H 0.059435 -4.091013 2.320139 H -1.145507 -2.763759 2.066053 Methylamine-30water-NPT-pos-1_03004 FINAL SINGLE POINT ENERGY -95.742576450442 Magnitude (Debye) : 1.38147 N 0.867143 -2.150094 2.311774 H 0.967622 -1.440821 1.588322 H 0.541981 -1.784864 3.191827 C -0.142658 -3.141380 1.863579 H -0.098883 -3.259618 0.777670 H 0.062351 -4.119955 2.325018 H -1.141525 -2.783213 2.064419 Methylamine-30water-NPT-pos-1_03005 FINAL SINGLE POINT ENERGY -95.741777625696 Magnitude (Debye) : 1.37859 N 0.865440 -2.143230 2.306899 H 0.965092 -1.450706 1.581242 H 0.547001 -1.783023 3.187255 C -0.140443 -3.141904 1.860224 H -0.094890 -3.244518 0.776721 H 0.061755 -4.144176 2.329769 H -1.141059 -2.802773 2.065910 Methylamine-30water-NPT-pos-1_03006 FINAL SINGLE POINT ENERGY -95.741237851255 Magnitude (Debye) : 1.36884 N 0.863314 -2.137349 2.301644 H 0.962307 -1.456839 1.576638 H 0.552726 -1.775689 3.182583 C -0.137626 -3.142749 1.856788 H -0.087175 -3.230906 0.775410 H 0.057468 -4.157904 2.331346 H -1.145053 -2.821549 2.070808 Methylamine-30water-NPT-pos-1_03007 FINAL SINGLE POINT ENERGY -95.741610508104 Magnitude (Debye) : 1.35115 N 0.860784 -2.132684 2.296207 H 0.959453 -1.456504 1.571939 H 0.558639 -1.762643 3.178150 C -0.134259 -3.144072 1.853495 H -0.076097 -3.219515 0.772989 H 0.050093 -4.158502 2.328184 H -1.152623 -2.839128 2.078641 Methylamine-30water-NPT-pos-1_03008 FINAL SINGLE POINT ENERGY -95.742635773633 Magnitude (Debye) : 1.32805 N 0.857902 -2.129294 2.290767 H 0.956509 -1.448666 1.565828 H 0.564438 -1.744373 3.173414 C -0.130577 -3.145775 1.850451 H -0.062307 -3.210829 0.769215 H 0.040935 -4.146505 2.320218 H -1.161381 -2.855393 2.088227 Methylamine-30water-NPT-pos-1_03009 FINAL SINGLE POINT ENERGY -95.743276065697 Magnitude (Debye) : 1.30534 N 0.854768 -2.127024 2.285411 H 0.953187 -1.434611 1.558980 H 0.569930 -1.721964 3.167196 C -0.126914 -3.147531 1.847611 H -0.046686 -3.205095 0.764452 H 0.031875 -4.125579 2.308878 H -1.168413 -2.870223 2.097954 Methylamine-30water-NPT-pos-1_03010 FINAL SINGLE POINT ENERGY -95.742726504674 Magnitude (Debye) : 1.29025 N 0.851524 -2.125547 2.280142 H 0.949072 -1.417423 1.553475 H 0.574869 -1.696886 3.158213 C -0.123601 -3.148819 1.844773 H -0.030249 -3.202371 0.759507 H 0.025190 -4.102282 2.297009 H -1.171316 -2.883281 2.106144 Methylamine-30water-NPT-pos-1_03011 FINAL SINGLE POINT ENERGY -95.741517223455 Magnitude (Debye) : 1.28885 N 0.848333 -2.124472 2.274935 H 0.943856 -1.400719 1.551443 H 0.578826 -1.670750 3.145642 C -0.120892 -3.149028 1.841633 H -0.014020 -3.202594 0.755291 H 0.023183 -4.084784 2.288307 H -1.168875 -2.893984 2.111400 Methylamine-30water-NPT-pos-1_03012 FINAL SINGLE POINT ENERGY -95.741103427837 Magnitude (Debye) : 1.30376 N 0.845360 -2.123441 2.269788 H 0.937497 -1.387443 1.553907 H 0.581150 -1.645092 3.129481 C -0.118889 -3.147715 1.837928 H 0.001096 -3.205650 0.752472 H 0.027580 -4.079640 2.285813 H -1.161329 -2.901623 2.112857 Methylamine-30water-NPT-pos-1_03013 FINAL SINGLE POINT ENERGY -95.741773518755 Magnitude (Debye) : 1.33329 N 0.842749 -2.122192 2.264741 H 0.930252 -1.379145 1.560245 H 0.581022 -1.621196 3.110631 C -0.117500 -3.144901 1.833604 H 0.014411 -3.211420 0.751224 H 0.038847 -4.087902 2.290059 H -1.150320 -2.905523 2.110300 Methylamine-30water-NPT-pos-1_03014 FINAL SINGLE POINT ENERGY -95.742244506234 Magnitude (Debye) : 1.37194 N 0.840609 -2.120595 2.259880 H 0.922625 -1.375728 1.568203 H 0.577577 -1.600014 3.090695 C -0.116448 -3.141118 1.828855 H 0.025503 -3.219788 0.751183 H 0.055972 -4.104419 2.298698 H -1.138555 -2.905200 2.104144 Methylamine-30water-NPT-pos-1_03015 FINAL SINGLE POINT ENERGY -95.741700742654 Magnitude (Debye) : 1.41165 N 0.839013 -2.118647 2.255325 H 0.915253 -1.375654 1.574382 H 0.570058 -1.582196 3.071586 C -0.115361 -3.137123 1.824000 H 0.034201 -3.230607 0.751563 H 0.076889 -4.121193 2.308074 H -1.129150 -2.900480 2.095222 Methylamine-30water-NPT-pos-1_03016 FINAL SINGLE POINT ENERGY -95.740817720522 Magnitude (Debye) : 1.44414 N 0.837991 -2.116418 2.251205 H 0.908730 -1.376683 1.575203 H 0.557979 -1.568205 3.055004 C -0.113898 -3.133583 1.819343 H 0.040528 -3.243643 0.751439 H 0.099138 -4.131101 2.314991 H -1.124630 -2.891599 2.084430 Methylamine-30water-NPT-pos-1_03017 FINAL SINGLE POINT ENERGY -95.740691779411 Magnitude (Debye) : 1.46369 N 0.837536 -2.113952 2.247592 H 0.903443 -1.377082 1.568213 H 0.541255 -1.558450 3.041923 C -0.111863 -3.130920 1.815104 H 0.044608 -3.258522 0.750066 H 0.120385 -4.129680 2.317548 H -1.125898 -2.879299 2.072346 Methylamine-30water-NPT-pos-1_03018 FINAL SINGLE POINT ENERGY -95.741580870219 Magnitude (Debye) : 1.46937 N 0.837601 -2.111178 2.244449 H 0.899462 -1.376679 1.553178 H 0.520268 -1.553333 3.032326 C -0.109265 -3.129275 1.811381 H 0.046604 -3.274690 0.747161 H 0.138755 -4.115527 2.315321 H -1.131793 -2.864811 2.059064 Methylamine-30water-NPT-pos-1_03019 FINAL SINGLE POINT ENERGY -95.742710860525 Magnitude (Debye) : 1.46567 N 0.838102 -2.107902 2.241616 H 0.896593 -1.376931 1.532217 H 0.495834 -1.553144 3.025306 C -0.106280 -3.128521 1.808132 H 0.046698 -3.291428 0.742992 H 0.153059 -4.090271 2.309342 H -1.139586 -2.849682 2.044336 Methylamine-30water-NPT-pos-1_03020 FINAL SINGLE POINT ENERGY -95.743064061455 Magnitude (Debye) : 1.46071 N 0.838930 -2.103893 2.238867 H 0.894537 -1.379939 1.508886 H 0.469076 -1.557857 3.019476 C -0.103183 -3.128303 1.805162 H 0.045118 -3.307907 0.738270 H 0.162991 -4.058501 2.302103 H -1.146070 -2.835471 2.027890 Methylamine-30water-NPT-pos-1_03021 FINAL SINGLE POINT ENERGY -95.742343119466 Magnitude (Debye) : 1.46251 N 0.839967 -2.098993 2.235985 H 0.893068 -1.387226 1.486860 H 0.441220 -1.566941 3.013463 C -0.100271 -3.128086 1.802130 H 0.042196 -3.323315 0.733876 H 0.169185 -4.027321 2.297383 H -1.148605 -2.823443 2.009693 Methylamine-30water-NPT-pos-1_03022 FINAL SINGLE POINT ENERGY -95.741418421827 Magnitude (Debye) : 1.47535 N 0.841103 -2.093191 2.232820 H 0.892134 -1.398964 1.468851 H 0.413412 -1.579286 3.006289 C -0.097790 -3.127302 1.798635 H 0.038416 -3.336999 0.730565 H 0.172869 -4.004641 2.299430 H -1.145814 -2.814352 1.990081 Methylamine-30water-NPT-pos-1_03023 FINAL SINGLE POINT ENERGY -95.741354818687 Magnitude (Debye) : 1.49888 N 0.842240 -2.086653 2.229325 H 0.891898 -1.413751 1.455972 H 0.386604 -1.593300 2.997544 C -0.095836 -3.125618 1.794383 H 0.034440 -3.348613 0.728746 H 0.174870 -3.995734 2.311094 H -1.137897 -2.808335 1.969760 Methylamine-30water-NPT-pos-1_03024 FINAL SINGLE POINT ENERGY -95.741718148100 Magnitude (Debye) : 1.52950 N 0.843296 -2.079705 2.225571 H 0.892705 -1.428839 1.447542 H 0.361521 -1.607125 2.987381 C -0.094263 -3.123179 1.789365 H 0.031088 -3.358205 0.728360 H 0.174622 -4.000123 2.331914 H -1.126662 -2.804921 1.949721 Methylamine-30water-NPT-pos-1_03025 FINAL SINGLE POINT ENERGY -95.741248541128 Magnitude (Debye) : 1.56178 N 0.844198 -2.072774 2.221721 H 0.894985 -1.440740 1.441438 H 0.338722 -1.618903 2.976333 C -0.092726 -3.120549 1.783868 H 0.029276 -3.366193 0.728886 H 0.170339 -4.012142 2.358155 H -1.115166 -2.803145 1.931067 Methylamine-30water-NPT-pos-1_03026 FINAL SINGLE POINT ENERGY -95.739923062815 Magnitude (Debye) : 1.58927 N 0.844883 -2.066278 2.217958 H 0.899079 -1.446251 1.435145 H 0.318680 -1.627026 2.965048 C -0.090834 -3.118396 1.778320 H 0.029896 -3.373244 0.729480 H 0.160200 -4.024485 2.384778 H -1.106846 -2.801820 1.914758 Methylamine-30water-NPT-pos-1_03027 FINAL SINGLE POINT ENERGY -95.738869347487 Magnitude (Debye) : 1.60615 N 0.845299 -2.060509 2.214379 H 0.905057 -1.443659 1.427250 H 0.301873 -1.630317 2.954032 C -0.088326 -3.117221 1.773124 H 0.033683 -3.380089 0.729270 H 0.143270 -4.031183 2.407348 H -1.104209 -2.799944 1.901326 Methylamine-30water-NPT-pos-1_03028 FINAL SINGLE POINT ENERGY -95.738879488356 Magnitude (Debye) : 1.60919 N 0.845402 -2.055551 2.210920 H 0.912590 -1.433445 1.418460 H 0.288789 -1.628118 2.943503 C -0.085174 -3.117235 1.768567 H 0.041100 -3.387347 0.727723 H 0.119760 -4.028774 2.422954 H -1.107667 -2.797065 1.890689 Methylamine-30water-NPT-pos-1_03029 FINAL SINGLE POINT ENERGY -95.739758484811 Magnitude (Debye) : 1.59915 N 0.845164 -2.051301 2.207384 H 0.920986 -1.417960 1.411241 H 0.279900 -1.620322 2.933406 C -0.081593 -3.118363 1.764774 H 0.052260 -3.395395 0.724930 H 0.090888 -4.016458 2.430493 H -1.115326 -2.793370 1.882144 Methylamine-30water-NPT-pos-1_03030 FINAL SINGLE POINT ENERGY -95.740759911148 Magnitude (Debye) : 1.58069 N 0.844567 -2.047562 2.203552 H 0.929395 -1.400345 1.408416 H 0.275574 -1.607345 2.923551 C -0.077948 -3.120292 1.761692 H 0.066928 -3.404330 0.721648 H 0.058635 -3.996016 2.430790 H -1.123898 -2.789420 1.874548 Methylamine-30water-NPT-pos-1_03031 FINAL SINGLE POINT ENERGY -95.741211156915 Magnitude (Debye) : 1.56070 N 0.843611 -2.044132 2.199284 H 0.937066 -1.383448 1.411779 H 0.275983 -1.590069 2.913795 C -0.074636 -3.122526 1.759081 H 0.084578 -3.414015 0.719062 H 0.025420 -3.971645 2.426649 H -1.130037 -2.785761 1.866559 Methylamine-30water-NPT-pos-1_03032 FINAL SINGLE POINT ENERGY -95.740989830607 Magnitude (Debye) : 1.54560 N 0.842320 -2.040880 2.194568 H 0.943551 -1.369129 1.421325 H 0.281015 -1.569737 2.904186 C -0.071979 -3.124452 1.756562 H 0.104511 -3.424189 0.718395 H -0.006315 -3.949339 2.422538 H -1.131380 -2.782627 1.856859 Methylamine-30water-NPT-pos-1_03033 FINAL SINGLE POINT ENERGY -95.740740994310 Magnitude (Debye) : 1.53891 N 0.840740 -2.037771 2.189530 H 0.948809 -1.357947 1.435105 H 0.290244 -1.547819 2.895053 C -0.070155 -3.125495 1.753732 H 0.125991 -3.434608 0.720536 H -0.034586 -3.935118 2.423300 H -1.127060 -2.779830 1.844317 Methylamine-30water-NPT-pos-1_03034 FINAL SINGLE POINT ENERGY -95.741043896158 Magnitude (Debye) : 1.54011 N 0.838944 -2.034877 2.184401 H 0.953191 -1.349226 1.449615 H 0.302960 -1.525867 2.887007 C -0.069171 -3.125344 1.750378 H 0.148375 -3.445165 0.725801 H -0.058148 -3.932183 2.431811 H -1.117799 -2.776812 1.828113 Methylamine-30water-NPT-pos-1_03035 FINAL SINGLE POINT ENERGY -95.741523256315 Magnitude (Debye) : 1.54470 N 0.837022 -2.032328 2.179455 H 0.957306 -1.341580 1.460735 H 0.318251 -1.505376 2.880835 C -0.068893 -3.124098 1.746620 H 0.171199 -3.455948 0.733890 H -0.076380 -3.939003 2.447208 H -1.105712 -2.772784 1.807795 Methylamine-30water-NPT-pos-1_03036 FINAL SINGLE POINT ENERGY -95.741560390081 Magnitude (Debye) : 1.54575 N 0.835082 -2.030237 2.174919 H 0.961747 -1.333933 1.465120 H 0.335120 -1.487665 2.877305 C -0.069102 -3.122171 1.742849 H 0.194197 -3.467210 0.744025 H -0.089029 -3.950375 2.465561 H -1.093821 -2.766918 1.783270 Methylamine-30water-NPT-pos-1_03037 FINAL SINGLE POINT ENERGY -95.741284969360 Magnitude (Debye) : 1.53642 N 0.833242 -2.028606 2.170889 H 0.966770 -1.326557 1.461461 H 0.352590 -1.473803 2.876929 C -0.069560 -3.120040 1.739516 H 0.217244 -3.479250 0.755215 H -0.096154 -3.960200 2.482139 H -1.085202 -2.758598 1.754700 Methylamine-30water-NPT-pos-1_03038 FINAL SINGLE POINT ENERGY -95.741305806249 Magnitude (Debye) : 1.51242 N 0.831620 -2.027293 2.167312 H 0.972125 -1.321313 1.450820 H 0.369794 -1.464551 2.879782 C -0.070084 -3.118055 1.736967 H 0.240247 -3.492272 0.766575 H -0.098192 -3.963597 2.493233 H -1.081864 -2.747740 1.722396 Methylamine-30water-NPT-pos-1_03039 FINAL SINGLE POINT ENERGY -95.742007590322 Magnitude (Debye) : 1.47360 N 0.830318 -2.026086 2.164041 H 0.977162 -1.320811 1.435855 H 0.386006 -1.460341 2.885464 C -0.070601 -3.116367 1.735359 H 0.263010 -3.506238 0.777594 H -0.095987 -3.957773 2.496935 H -1.083832 -2.735041 1.686801 Methylamine-30water-NPT-pos-1_03040 FINAL SINGLE POINT ENERGY -95.743219981926 Magnitude (Debye) : 1.42431 N 0.829406 -2.024790 2.160921 H 0.981104 -1.327159 1.419574 H 0.400654 -1.461233 2.893199 C -0.071159 -3.114924 1.734638 H 0.285156 -3.520807 0.788224 H -0.090738 -3.942234 2.493353 H -1.089092 -2.721958 1.648572 Methylamine-30water-NPT-pos-1_03041 FINAL SINGLE POINT ENERGY -95.744299577821 Magnitude (Debye) : 1.37229 N 0.828918 -2.023311 2.157842 H 0.983335 -1.341033 1.404317 H 0.413301 -1.466892 2.902032 C -0.071854 -3.113500 1.734536 H 0.306151 -3.535358 0.798784 H -0.083898 -3.918836 2.484673 H -1.094446 -2.710337 1.608655 Methylamine-30water-NPT-pos-1_03042 FINAL SINGLE POINT ENERGY -95.744540029520 Magnitude (Debye) : 1.32619 N 0.828845 -2.021690 2.154772 H 0.983610 -1.361323 1.391163 H 0.423627 -1.476589 2.911033 C -0.072762 -3.111739 1.734601 H 0.325416 -3.549131 0.809725 H -0.077056 -3.891658 2.475071 H -1.096710 -2.701904 1.568248 Methylamine-30water-NPT-pos-1_03043 FINAL SINGLE POINT ENERGY -95.743899057490 Magnitude (Debye) : 1.29259 N 0.829150 -2.020104 2.151772 H 0.982147 -1.385283 1.379760 H 0.431423 -1.489236 2.919438 C -0.073885 -3.109235 1.734281 H 0.342484 -3.561433 0.821395 H -0.071786 -3.866258 2.470063 H -1.093654 -2.697850 1.528658 Methylamine-30water-NPT-pos-1_03044 FINAL SINGLE POINT ENERGY -95.743210349143 Magnitude (Debye) : 1.27412 N 0.829778 -2.018823 2.148982 H 0.979564 -1.409154 1.368644 H 0.436570 -1.503468 2.926706 C -0.075138 -3.105700 1.733102 H 0.357130 -3.571836 0.833893 H -0.069504 -3.847699 2.474660 H -1.084531 -2.698588 1.491108 Methylamine-30water-NPT-pos-1_03045 FINAL SINGLE POINT ENERGY -95.743076754248 Magnitude (Debye) : 1.26976 N 0.830672 -2.018127 2.146561 H 0.976649 -1.429227 1.356182 H 0.439029 -1.517762 2.932473 C -0.076349 -3.101172 1.730894 H 0.369439 -3.580330 0.847038 H -0.071392 -3.837880 2.490695 H -1.070263 -2.703675 1.456535 Methylamine-30water-NPT-pos-1_03046 FINAL SINGLE POINT ENERGY -95.742953840600 Magnitude (Debye) : 1.27635 N 0.831791 -2.018206 2.144593 H 0.974020 -1.443039 1.341907 H 0.438845 -1.530600 2.936465 C -0.077272 -3.096066 1.727907 H 0.379818 -3.587357 0.860416 H -0.078342 -3.834445 2.515491 H -1.053339 -2.711862 1.425427 Methylamine-30water-NPT-pos-1_03047 FINAL SINGLE POINT ENERGY -95.742160203345 Magnitude (Debye) : 1.28965 N 0.833107 -2.019093 2.143020 H 0.971900 -1.449994 1.327359 H 0.436177 -1.540649 2.938393 C -0.077624 -3.091005 1.724669 H 0.388911 -3.593725 0.873464 H -0.090844 -3.832490 2.543348 H -1.037320 -2.721333 1.397743 Methylamine-30water-NPT-pos-1_03048 FINAL SINGLE POINT ENERGY -95.741065406630 Magnitude (Debye) : 1.30522 N 0.834608 -2.020684 2.141674 H 0.970159 -1.451025 1.315640 H 0.431322 -1.546937 2.937902 C -0.077166 -3.086573 1.721750 H 0.397453 -3.600421 0.885617 H -0.108895 -3.827183 2.568235 H -1.025811 -2.730152 1.373062 Methylamine-30water-NPT-pos-1_03049 FINAL SINGLE POINT ENERGY -95.740678463643 Magnitude (Debye) : 1.31950 N 0.836274 -2.022802 2.140374 H 0.968536 -1.447670 1.310010 H 0.424732 -1.548976 2.934587 C -0.075800 -3.083174 1.719565 H 0.406048 -3.608373 0.896499 H -0.132024 -3.815298 2.585610 H -1.021069 -2.736836 1.350975 Methylamine-30water-NPT-pos-1_03050 FINAL SINGLE POINT ENERGY -95.741546071651 Magnitude (Debye) : 1.33110 N 0.838070 -2.025267 2.139015 H 0.966864 -1.441235 1.312533 H 0.416990 -1.546800 2.928093 C -0.073628 -3.080980 1.718278 H 0.414975 -3.618205 0.906092 H -0.159423 -3.795645 2.593136 H -1.022962 -2.740752 1.331500 Methylamine-30water-NPT-pos-1_03051 FINAL SINGLE POINT ENERGY -95.743203216424 Magnitude (Debye) : 1.34145 N 0.839941 -2.027933 2.137603 H 0.965211 -1.432332 1.323341 H 0.408730 -1.540899 2.918288 C -0.070923 -3.079949 1.717772 H 0.424083 -3.630102 0.914807 H -0.190135 -3.769010 2.590868 H -1.029037 -2.742066 1.315152 Methylamine-30water-NPT-pos-1_03052 FINAL SINGLE POINT ENERGY -95.744594910784 Magnitude (Debye) : 1.35423 N 0.841823 -2.030707 2.136258 H 0.963923 -1.420811 1.340593 H 0.400526 -1.532103 2.905445 C -0.068030 -3.079874 1.717689 H 0.432851 -3.643834 0.923400 H -0.223269 -3.738004 2.581277 H -1.035628 -2.741359 1.302591 Methylamine-30water-NPT-pos-1_03053 FINAL SINGLE POINT ENERGY -95.744979422414 Magnitude (Debye) : 1.37352 N 0.843656 -2.033554 2.135174 H 0.963577 -1.406047 1.361062 H 0.392783 -1.521442 2.890354 C -0.065245 -3.080435 1.717508 H 0.440561 -3.658920 0.932759 H -0.258229 -3.706686 2.568999 H -1.039190 -2.739189 1.294146 Methylamine-30water-NPT-pos-1_03054 FINAL SINGLE POINT ENERGY -95.744594086407 Magnitude (Debye) : 1.40174 N 0.845407 -2.036455 2.134542 H 0.964823 -1.387610 1.381298 H 0.385680 -1.510021 2.874295 C -0.062757 -3.081285 1.716678 H 0.446528 -3.674849 0.943660 H -0.294788 -3.679607 2.559759 H -1.037242 -2.735821 1.289494 Methylamine-30water-NPT-pos-1_03055 FINAL SINGLE POINT ENERGY -95.744205884814 Magnitude (Debye) : 1.43825 N 0.847077 -2.039342 2.134469 H 0.968162 -1.366123 1.398914 H 0.379203 -1.498933 2.858832 C -0.060652 -3.082166 1.714821 H 0.450295 -3.691285 0.956556 H -0.332724 -3.660099 2.558088 H -1.028816 -2.731124 1.287584 Methylamine-30water-NPT-pos-1_03056 FINAL SINGLE POINT ENERGY -95.743924770775 Magnitude (Debye) : 1.47893 N 0.848697 -2.042056 2.134937 H 0.973790 -1.343728 1.413245 H 0.373245 -1.489235 2.845510 C -0.058981 -3.083015 1.711930 H 0.451760 -3.708171 0.971459 H -0.371049 -3.648706 2.564905 H -1.014527 -2.724605 1.286741 Methylamine-30water-NPT-pos-1_03057 FINAL SINGLE POINT ENERGY -95.743163651845 Magnitude (Debye) : 1.51681 N 0.850320 -2.044371 2.135851 H 0.981588 -1.323678 1.424967 H 0.367731 -1.481936 2.835557 C -0.057802 -3.083957 1.708387 H 0.451194 -3.725746 0.987942 H -0.407592 -3.643199 2.577160 H -0.996365 -2.715523 1.284885 Methylamine-30water-NPT-pos-1_03058 FINAL SINGLE POINT ENERGY -95.741855149980 Magnitude (Debye) : 1.54427 N 0.851999 -2.046070 2.137119 H 0.991244 -1.309281 1.435128 H 0.362699 -1.477973 2.829709 C -0.057178 -3.085191 1.704775 H 0.449147 -3.744421 1.005261 H -0.439528 -3.640110 2.589830 H -0.977144 -2.703102 1.279844 Methylamine-30water-NPT-pos-1_03059 FINAL SINGLE POINT ENERGY -95.740772915532 Magnitude (Debye) : 1.55565 N 0.853768 -2.047024 2.138703 H 1.002397 -1.302877 1.444331 H 0.358296 -1.478108 2.828184 C -0.057146 -3.086860 1.701645 H 0.446272 -3.764535 1.022572 H -0.464355 -3.636286 2.598248 H -0.959572 -2.686855 1.269781 Methylamine-30water-NPT-pos-1_03060 FINAL SINGLE POINT ENERGY -95.740672153724 Magnitude (Debye) : 1.54902 N 0.855634 -2.047235 2.140642 H 1.014756 -1.305224 1.452341 H 0.354721 -1.482786 2.830763 C -0.057730 -3.088987 1.699351 H 0.443101 -3.786077 1.039184 H -0.480598 -3.629645 2.599419 H -0.945167 -2.666996 1.253684 Methylamine-30water-NPT-pos-1_03061 FINAL SINGLE POINT ENERGY -95.741497448607 Magnitude (Debye) : 1.52638 N 0.857571 -2.046858 2.143037 H 1.028176 -1.315375 1.458083 H 0.352163 -1.491983 2.836945 C -0.058959 -3.091454 1.697974 H 0.439905 -3.808490 1.054723 H -0.488135 -3.619382 2.592487 H -0.933604 -2.644738 1.231699 Methylamine-30water-NPT-pos-1_03062 FINAL SINGLE POINT ENERGY -95.742448872879 Magnitude (Debye) : 1.49296 N 0.859526 -2.046177 2.146028 H 1.042673 -1.331011 1.459947 H 0.350763 -1.505132 2.846092 C -0.060834 -3.094022 1.697316 H 0.436685 -3.830674 1.069138 H -0.488303 -3.605991 2.578897 H -0.922987 -2.622216 1.205093 Methylamine-30water-NPT-pos-1_03063 FINAL SINGLE POINT ENERGY -95.742673806353 Magnitude (Debye) : 1.45566 N 0.861438 -2.045548 2.149741 H 1.058330 -1.349271 1.456468 H 0.350610 -1.521133 2.857526 C -0.063270 -3.096365 1.696942 H 0.433303 -3.851193 1.082570 H -0.483856 -3.591211 2.562349 H -0.910829 -2.602012 1.175846 Methylamine-30water-NPT-pos-1_03064 FINAL SINGLE POINT ENERGY -95.742045561705 Magnitude (Debye) : 1.42085 N 0.863262 -2.045304 2.154223 H 1.075066 -1.367886 1.447261 H 0.351749 -1.538462 2.870567 C -0.066062 -3.098116 1.696275 H 0.429669 -3.868613 1.095172 H -0.478626 -3.577700 2.548262 H -0.895080 -2.586520 1.146107 Methylamine-30water-NPT-pos-1_03065 FINAL SINGLE POINT ENERGY -95.741263913677 Magnitude (Debye) : 1.39256 N 0.864997 -2.045667 2.159384 H 1.092397 -1.386006 1.433735 H 0.354194 -1.555365 2.884515 C -0.068919 -3.098947 1.694764 H 0.425893 -3.881838 1.106982 H -0.476597 -3.568120 2.542099 H -0.874781 -2.577422 1.117719 Methylamine-30water-NPT-pos-1_03066 FINAL SINGLE POINT ENERGY -95.740989114763 Magnitude (Debye) : 1.37198 N 0.866686 -2.046743 2.165024 H 1.109432 -1.404122 1.418943 H 0.357956 -1.570098 2.898606 C -0.071575 -3.098694 1.692140 H 0.422364 -3.890376 1.117893 H -0.480445 -3.563691 2.546634 H -0.850328 -2.575373 1.091874 Methylamine-30water-NPT-pos-1_03067 FINAL SINGLE POINT ENERGY -95.740922906505 Magnitude (Debye) : 1.35804 N 0.868397 -2.048567 2.170907 H 1.125144 -1.423202 1.406549 H 0.363077 -1.581154 2.911987 C -0.073871 -3.097442 1.688595 H 0.419738 -3.894448 1.127698 H -0.490508 -3.563265 2.560015 H -0.823462 -2.579870 1.068885 Methylamine-30water-NPT-pos-1_03068 FINAL SINGLE POINT ENERGY -95.740398881774 Magnitude (Debye) : 1.34842 N 0.870186 -2.051164 2.176849 H 1.138758 -1.443757 1.399554 H 0.369638 -1.587448 2.923730 C -0.075738 -3.095481 1.684715 H 0.418866 -3.894916 1.136172 H -0.505151 -3.563937 2.576672 H -0.797028 -2.589310 1.048085 Methylamine-30water-NPT-pos-1_03069 FINAL SINGLE POINT ENERGY -95.739536795184 Magnitude (Debye) : 1.34047 N 0.872068 -2.054579 2.182764 H 1.150051 -1.465315 1.399388 H 0.377739 -1.588402 2.932924 C -0.077127 -3.093167 1.681223 H 0.420635 -3.893035 1.143164 H -0.522018 -3.562564 2.590107 H -0.774392 -2.601334 1.028013 Methylamine-30water-NPT-pos-1_03070 FINAL SINGLE POINT ENERGY -95.739134723184 Magnitude (Debye) : 1.33215 N 0.874005 -2.058882 2.188675 H 1.159479 -1.486369 1.405553 H 0.387425 -1.583915 2.938820 C -0.077988 -3.090799 1.678729 H 0.425762 -3.890077 1.148708 H -0.539091 -3.556901 2.595195 H -0.758470 -2.613521 1.007066 Methylamine-30water-NPT-pos-1_03071 FINAL SINGLE POINT ENERGY -95.739805005461 Magnitude (Debye) : 1.32272 N 0.875910 -2.064161 2.194684 H 1.168116 -1.504703 1.415854 H 0.398609 -1.574286 2.940998 C -0.078301 -3.088545 1.677554 H 0.434554 -3.886959 1.153119 H -0.555188 -3.546032 2.589225 H -0.750628 -2.624239 0.984496 Methylamine-30water-NPT-pos-1_03072 FINAL SINGLE POINT ENERGY -95.741360221603 Magnitude (Debye) : 1.31304 N 0.877675 -2.070479 2.200910 H 1.177352 -1.518088 1.427281 H 0.411009 -1.560106 2.939461 C -0.078106 -3.086424 1.677645 H 0.446754 -3.884003 1.157010 H -0.570167 -3.530410 2.572181 H -0.750082 -2.633114 0.961119 Methylamine-30water-NPT-pos-1_03073 FINAL SINGLE POINT ENERGY -95.742977248632 Magnitude (Debye) : 1.30533 N 0.879211 -2.077811 2.207401 H 1.188351 -1.525238 1.437402 H 0.424137 -1.542180 2.934607 C -0.077462 -3.084325 1.678592 H 0.461539 -3.880954 1.161209 H -0.585011 -3.511757 2.546704 H -0.754287 -2.640776 0.939112 Methylamine-30water-NPT-pos-1_03074 FINAL SINGLE POINT ENERGY -95.743853159730 Magnitude (Debye) : 1.30252 N 0.880492 -2.085987 2.214065 H 1.201538 -1.526594 1.445551 H 0.437355 -1.521502 2.927038 C -0.076380 -3.082052 1.679742 H 0.477686 -3.877235 1.166573 H -0.601788 -3.492810 2.517685 H -0.759952 -2.648144 0.921040 Methylamine-30water-NPT-pos-1_03075 FINAL SINGLE POINT ENERGY -95.743963119122 Magnitude (Debye) : 1.30739 N 0.881569 -2.094689 2.220700 H 1.216468 -1.524338 1.452928 H 0.449988 -1.499287 2.917364 C -0.074801 -3.079400 1.680390 H 0.493835 -3.872323 1.173787 H -0.623147 -3.476712 2.491053 H -0.764048 -2.655794 0.908856 Methylamine-30water-NPT-pos-1_03076 FINAL SINGLE POINT ENERGY -95.743967997248 Magnitude (Debye) : 1.32164 N 0.882546 -2.103507 2.227086 H 1.232186 -1.521589 1.461552 H 0.461432 -1.477015 2.906061 C -0.072676 -3.076248 1.680034 H 0.508772 -3.866097 1.183206 H -0.650989 -3.465878 2.471459 H -0.764420 -2.663655 0.903292 Methylamine-30water-NPT-pos-1_03077 FINAL SINGLE POINT ENERGY -95.744106230783 Magnitude (Debye) : 1.34481 N 0.883549 -2.112029 2.233085 H 1.247767 -1.521336 1.472976 H 0.471205 -1.456353 2.893492 C -0.070095 -3.072651 1.678585 H 0.521622 -3.859035 1.194769 H -0.684784 -3.460877 2.459991 H -0.760063 -2.670969 0.903686 Methylamine-30water-NPT-pos-1_03078 FINAL SINGLE POINT ENERGY -95.743830776759 Magnitude (Debye) : 1.37353 N 0.884694 -2.119907 2.238677 H 1.262744 -1.525662 1.487495 H 0.478918 -1.438937 2.880066 C -0.067328 -3.068830 1.676381 H 0.531960 -3.852205 1.208008 H -0.721087 -3.460327 2.454024 H -0.751160 -2.676402 0.908075 Methylamine-30water-NPT-pos-1_03079 FINAL SINGLE POINT ENERGY -95.742830160233 Magnitude (Debye) : 1.40179 N 0.886066 -2.126918 2.243943 H 1.277323 -1.535387 1.503957 H 0.484211 -1.426060 2.866421 C -0.064723 -3.065087 1.673987 H 0.539760 -3.847060 1.222132 H -0.754892 -3.461874 2.449292 H -0.738923 -2.678259 0.913509 Methylamine-30water-NPT-pos-1_03080 FINAL SINGLE POINT ENERGY -95.741623216028 Magnitude (Debye) : 1.42251 N 0.887708 -2.132989 2.249036 H 1.292381 -1.550099 1.520058 H 0.486716 -1.418409 2.853511 C -0.062568 -3.061717 1.671965 H 0.545222 -3.845064 1.236204 H -0.781541 -3.463274 2.442075 H -0.725146 -2.674833 0.916642 Methylamine-30water-NPT-pos-1_03081 FINAL SINGLE POINT ENERGY -95.741144888896 Magnitude (Debye) : 1.42984 N 0.889621 -2.138184 2.254128 H 1.309234 -1.568537 1.533030 H 0.486068 -1.415933 2.842522 C -0.061029 -3.058951 1.670709 H 0.548500 -3.847239 1.249339 H -0.797943 -3.462954 2.430271 H -0.711416 -2.664897 0.914657 Methylamine-30water-NPT-pos-1_03082 FINAL SINGLE POINT ENERGY -95.741866474574 Magnitude (Debye) : 1.42114 N 0.891774 -2.142656 2.259350 H 1.329127 -1.589283 1.540644 H 0.481993 -1.417914 2.834605 C -0.060169 -3.056913 1.670327 H 0.549479 -3.853799 1.260861 H -0.803072 -3.460170 2.413620 H -0.698258 -2.648233 0.906276 Methylamine-30water-NPT-pos-1_03083 FINAL SINGLE POINT ENERGY -95.743262903967 Magnitude (Debye) : 1.39792 N 0.894133 -2.146563 2.264738 H 1.352580 -1.611534 1.542237 H 0.474449 -1.423237 2.830513 C -0.059957 -3.055590 1.670601 H 0.547729 -3.864037 1.270336 H -0.798121 -3.455040 2.393646 H -0.684786 -2.625906 0.892273 Methylamine-30water-NPT-pos-1_03084 FINAL SINGLE POINT ENERGY -95.744166658711 Magnitude (Debye) : 1.36530 N 0.896687 -2.150020 2.270218 H 1.378959 -1.635444 1.539189 H 0.463788 -1.430768 2.830284 C -0.060240 -3.054830 1.671032 H 0.542682 -3.876536 1.277523 H -0.786489 -3.448544 2.373516 H -0.669182 -2.600074 0.875097 Methylamine-30water-NPT-pos-1_03085 FINAL SINGLE POINT ENERGY -95.743889003938 Magnitude (Debye) : 1.33041 N 0.899435 -2.153094 2.275661 H 1.406601 -1.661745 1.534446 H 0.450832 -1.439661 2.833120 C -0.060728 -3.054369 1.670971 H 0.533914 -3.889594 1.282285 H -0.773371 -3.442386 2.357593 H -0.649638 -2.573428 0.857888 Methylamine-30water-NPT-pos-1_03086 FINAL SINGLE POINT ENERGY -95.743011814465 Magnitude (Debye) : 1.30001 N 0.902366 -2.155849 2.280949 H 1.433431 -1.690991 1.531391 H 0.436808 -1.449430 2.837547 C -0.061056 -3.053916 1.669810 H 0.521391 -3.901696 1.284527 H -0.764415 -3.438387 2.350219 H -0.625155 -2.548569 0.843489 Methylamine-30water-NPT-pos-1_03087 FINAL SINGLE POINT ENERGY -95.742532937434 Magnitude (Debye) : 1.27858 N 0.905423 -2.158383 2.286030 H 1.457678 -1.722965 1.532713 H 0.423136 -1.459784 2.841779 C -0.060958 -3.053259 1.667204 H 0.505573 -3.911850 1.284184 H -0.763390 -3.437347 2.353631 H -0.595912 -2.527510 0.833786 Methylamine-30water-NPT-pos-1_03088 FINAL SINGLE POINT ENERGY -95.742375728990 Magnitude (Debye) : 1.26747 N 0.908493 -2.160842 2.290929 H 1.478429 -1.756503 1.539693 H 0.411129 -1.470336 2.844162 C -0.060412 -3.052354 1.663232 H 0.487372 -3.919755 1.281248 H -0.770342 -3.438166 2.366324 H -0.563293 -2.511350 0.829352 Methylamine-30water-NPT-pos-1_03089 FINAL SINGLE POINT ENERGY -95.741637430633 Magnitude (Debye) : 1.26527 N 0.911415 -2.163434 2.295734 H 1.495931 -1.789638 1.551956 H 0.401731 -1.480376 2.843553 C -0.059609 -3.051322 1.658361 H 0.468014 -3.925767 1.275805 H -0.782070 -3.438227 2.383582 H -0.529701 -2.500085 0.829315 Methylamine-30water-NPT-pos-1_03090 FINAL SINGLE POINT ENERGY -95.739963172972 Magnitude (Debye) : 1.26876 N 0.914002 -2.166408 2.300579 H 1.511561 -1.819996 1.567698 H 0.395342 -1.488777 2.839542 C -0.058787 -3.050367 1.653253 H 0.448846 -3.930688 1.268074 H -0.794289 -3.434678 2.399661 H -0.498191 -2.492613 0.831465 Methylamine-30water-NPT-pos-1_03091 FINAL SINGLE POINT ENERGY -95.738126433525 Magnitude (Debye) : 1.27441 N 0.916084 -2.170024 2.305594 H 1.527353 -1.845355 1.584412 H 0.391798 -1.494085 2.832418 C -0.058107 -3.049696 1.648557 H 0.431107 -3.935403 1.258438 H -0.803492 -3.425472 2.409747 H -0.471909 -2.487050 0.832783 Methylamine-30water-NPT-pos-1_03092 FINAL SINGLE POINT ENERGY -95.737327117381 Magnitude (Debye) : 1.27960 N 0.917557 -2.174494 2.310844 H 1.545055 -1.864251 1.600039 H 0.390540 -1.494804 2.822882 C -0.057624 -3.049442 1.644731 H 0.415726 -3.940491 1.247479 H -0.807789 -3.409756 2.410904 H -0.453353 -2.481460 0.830484 Methylamine-30water-NPT-pos-1_03093 FINAL SINGLE POINT ENERGY -95.738050751908 Magnitude (Debye) : 1.28333 N 0.918424 -2.179930 2.316292 H 1.565119 -1.876386 1.614007 H 0.390948 -1.489866 2.811603 C -0.057314 -3.049612 1.641916 H 0.403199 -3.945961 1.235979 H -0.807127 -3.387902 2.402381 H -0.443695 -2.474796 0.823272 Methylamine-30water-NPT-pos-1_03094 FINAL SINGLE POINT ENERGY -95.739566115946 Magnitude (Debye) : 1.28631 N 0.918795 -2.186313 2.321817 H 1.586353 -1.882609 1.627406 H 0.392718 -1.479128 2.798805 C -0.057094 -3.050052 1.639884 H 0.393591 -3.951239 1.224867 H -0.803335 -3.361405 2.385677 H -0.442522 -2.467443 0.812000 Methylamine-30water-NPT-pos-1_03095 FINAL SINGLE POINT ENERGY -95.740746464799 Magnitude (Debye) : 1.29092 N 0.918820 -2.193491 2.327286 H 1.606506 -1.884532 1.642168 H 0.396035 -1.463641 2.784129 C -0.056808 -3.050474 1.638095 H 0.386665 -3.955407 1.215119 H -0.800014 -3.332673 2.364368 H -0.448142 -2.460933 0.799199 Methylamine-30water-NPT-pos-1_03096 FINAL SINGLE POINT ENERGY -95.741327084104 Magnitude (Debye) : 1.30085 N 0.918629 -2.201220 2.332608 H 1.623333 -1.884022 1.659932 H 0.401416 -1.445481 2.766878 C -0.056239 -3.050536 1.635865 H 0.382049 -3.957581 1.207618 H -0.801887 -3.304565 2.343365 H -0.458210 -2.457091 0.787869 Methylamine-30water-NPT-pos-1_03097 FINAL SINGLE POINT ENERGY -95.742054396658 Magnitude (Debye) : 1.32005 N 0.918286 -2.209219 2.337759 H 1.635476 -1.882811 1.681249 H 0.409304 -1.427170 2.746470 C -0.055219 -3.049940 1.632618 H 0.379384 -3.957289 1.203025 H -0.813080 -3.279597 2.327131 H -0.470328 -2.457244 0.780363 Methylamine-30water-NPT-pos-1_03098 FINAL SINGLE POINT ENERGY -95.743295798664 Magnitude (Debye) : 1.35119 N 0.917782 -2.217230 2.342768 H 1.642919 -1.882260 1.705336 H 0.419674 -1.410953 2.722842 C -0.053792 -3.048522 1.628124 H 0.378417 -3.954716 1.201682 H -0.834707 -3.259163 2.317436 H -0.482455 -2.461787 0.777769 Methylamine-30water-NPT-pos-1_03099 FINAL SINGLE POINT ENERGY -95.744265942305 Magnitude (Debye) : 1.39371 N 0.917046 -2.225060 2.347698 H 1.647014 -1.883284 1.730233 H 0.431826 -1.398213 2.696619 C -0.052295 -3.046264 1.622584 H 0.379036 -3.950738 1.203579 H -0.863741 -3.243423 2.312543 H -0.493156 -2.470084 0.779716 Methylamine-30water-NPT-pos-1_03100 FINAL SINGLE POINT ENERGY -95.744117086568 Magnitude (Debye) : 1.44277 N 0.915974 -2.232594 2.352613 H 1.650084 -1.886435 1.753311 H 0.444405 -1.389186 2.669059 C -0.051230 -3.043261 1.616498 H 0.381225 -3.946705 1.208392 H -0.894453 -3.231887 2.308700 H -0.501707 -2.480558 0.784461 Methylamine-30water-NPT-pos-1_03101 FINAL SINGLE POINT ENERGY -95.743063358593 Magnitude (Debye) : 1.49012 N 0.914474 -2.239778 2.357549 H 1.654600 -1.892149 1.772067 H 0.455651 -1.383051 2.641790 C -0.051045 -3.039676 1.610445 H 0.384950 -3.944010 1.215612 H -0.920938 -3.224001 2.302289 H -0.508048 -2.490973 0.789220 Methylamine-30water-NPT-pos-1_03102 FINAL SINGLE POINT ENERGY -95.742076756817 Magnitude (Debye) : 1.52703 N 0.912517 -2.246576 2.362481 H 1.662131 -1.901080 1.784974 H 0.463857 -1.378408 2.616436 C -0.052012 -3.035731 1.604919 H 0.389992 -3.943572 1.224709 H -0.938851 -3.219400 2.291068 H -0.512537 -2.498913 0.790810 Methylamine-30water-NPT-pos-1_03103 FINAL SINGLE POINT ENERGY -95.741933853889 Magnitude (Debye) : 1.54727 N 0.910162 -2.252917 2.367325 H 1.672616 -1.914232 1.791981 H 0.467912 -1.374019 2.594234 C -0.054195 -3.031678 1.600221 H 0.395824 -3.945469 1.235233 H -0.946100 -3.217911 2.274474 H -0.515471 -2.502457 0.786598 Methylamine-30water-NPT-pos-1_03104 FINAL SINGLE POINT ENERGY -95.742633449176 Magnitude (Debye) : 1.54921 N 0.907518 -2.258676 2.371952 H 1.684448 -1.932727 1.794357 H 0.467675 -1.369454 2.575833 C -0.057493 -3.027744 1.596395 H 0.401632 -3.948893 1.246789 H -0.943023 -3.219505 2.253528 H -0.516573 -2.500818 0.775492 Methylamine-30water-NPT-pos-1_03105 FINAL SINGLE POINT ENERGY -95.743452490766 Magnitude (Debye) : 1.53598 N 0.904690 -2.263688 2.376222 H 1.695254 -1.957335 1.794039 H 0.464008 -1.365256 2.561334 C -0.061666 -3.024069 1.593204 H 0.406498 -3.952466 1.258915 H -0.932379 -3.224285 2.230665 H -0.514808 -2.494580 0.758405 Methylamine-30water-NPT-pos-1_03106 FINAL SINGLE POINT ENERGY -95.743724090701 Magnitude (Debye) : 1.51421 N 0.901727 -2.267808 2.380011 H 1.702860 -1.988071 1.792917 H 0.458454 -1.362530 2.550491 C -0.066351 -3.020685 1.590209 H 0.409658 -3.954752 1.270974 H -0.919086 -3.232500 2.209423 H -0.508733 -2.485385 0.737886 Methylamine-30water-NPT-pos-1_03107 FINAL SINGLE POINT ENERGY -95.743559739455 Magnitude (Debye) : 1.49159 N 0.898607 -2.270968 2.383239 H 1.706013 -2.024071 1.792307 H 0.452769 -1.362265 2.542916 C -0.071112 -3.017538 1.586908 H 0.410722 -3.954744 1.282117 H -0.909172 -3.244451 2.193671 H -0.497128 -2.475289 0.717200 Methylamine-30water-NPT-pos-1_03108 FINAL SINGLE POINT ENERGY -95.743619747647 Magnitude (Debye) : 1.47430 N 0.895240 -2.273212 2.385873 H 1.704734 -2.063706 1.792693 H 0.448492 -1.364742 2.538206 C -0.075587 -3.014550 1.582937 H 0.409770 -3.952157 1.291352 H -0.907573 -3.260097 2.186103 H -0.479520 -2.466149 0.699378 Methylamine-30water-NPT-pos-1_03109 FINAL SINGLE POINT ENERGY -95.743966640163 Magnitude (Debye) : 1.46526 N 0.891485 -2.274694 2.387934 H 1.700276 -2.104855 1.793739 H 0.446666 -1.369233 2.536008 C -0.079668 -3.011694 1.578245 H 0.407309 -3.947480 1.297679 H -0.915697 -3.278456 2.186632 H -0.456421 -2.459203 0.686530 Methylamine-30water-NPT-pos-1_03110 FINAL SINGLE POINT ENERGY -95.743852630738 Magnitude (Debye) : 1.46380 N 0.887197 -2.275654 2.389477 H 1.694664 -2.145273 1.794590 H 0.447745 -1.374035 2.536032 C -0.083534 -3.009045 1.573126 H 0.404111 -3.941777 1.300256 H -0.930925 -3.297393 2.192181 H -0.429290 -2.454833 0.679431 Methylamine-30water-NPT-pos-1_03111 FINAL SINGLE POINT ENERGY -95.742818326835 Magnitude (Debye) : 1.46643 N 0.882280 -2.276376 2.390567 H 1.689900 -2.182942 1.794430 H 0.451689 -1.376889 2.538022 C -0.087496 -3.006779 1.568090 H 0.400990 -3.936325 1.298550 H -0.948514 -3.314168 2.198178 H -0.400317 -2.452491 0.677351 Methylamine-30water-NPT-pos-1_03112 FINAL SINGLE POINT ENERGY -95.741289509335 Magnitude (Debye) : 1.46852 N 0.876737 -2.277133 2.391256 H 1.687101 -2.216264 1.793042 H 0.458249 -1.375740 2.541658 C -0.091816 -3.005126 1.563691 H 0.398565 -3.932161 1.292445 H -0.963934 -3.326280 2.200374 H -0.372085 -2.450814 0.678214 Methylamine-30water-NPT-pos-1_03113 FINAL SINGLE POINT ENERGY -95.740104005167 Magnitude (Debye) : 1.46625 N 0.870673 -2.278127 2.391564 H 1.686078 -2.244036 1.791043 H 0.467306 -1.369601 2.546446 C -0.096611 -3.004320 1.560381 H 0.397083 -3.929705 1.282276 H -0.974218 -3.332029 2.195900 H -0.347121 -2.448010 0.679215 Methylamine-30water-NPT-pos-1_03114 FINAL SINGLE POINT ENERGY -95.739816089894 Magnitude (Debye) : 1.45828 N 0.864254 -2.279447 2.391493 H 1.685614 -2.265334 1.789620 H 0.479049 -1.359084 2.551659 C -0.101848 -3.004519 1.558386 H 0.396363 -3.928607 1.268787 H -0.978411 -3.330748 2.183641 H -0.327430 -2.442559 0.677927 Methylamine-30water-NPT-pos-1_03115 FINAL SINGLE POINT ENERGY -95.740263515625 Magnitude (Debye) : 1.44596 N 0.857659 -2.281078 2.391050 H 1.684220 -2.279497 1.789954 H 0.493822 -1.346231 2.556416 C -0.107360 -3.005728 1.557617 H 0.395888 -3.927918 1.253014 H -0.977681 -3.322857 2.164310 H -0.314186 -2.433958 0.673457 Methylamine-30water-NPT-pos-1_03116 FINAL SINGLE POINT ENERGY -95.740744046012 Magnitude (Debye) : 1.43255 N 0.851041 -2.282938 2.390272 H 1.680881 -2.286207 1.792715 H 0.511750 -1.333739 2.559867 C -0.112853 -3.007758 1.557658 H 0.394982 -3.926463 1.236127 H -0.975319 -3.309841 2.140380 H -0.307721 -2.423021 0.666868 Methylamine-30water-NPT-pos-1_03117 FINAL SINGLE POINT ENERGY -95.740792367975 Magnitude (Debye) : 1.42227 N 0.844509 -2.284931 2.389233 H 1.675487 -2.285609 1.797799 H 0.532397 -1.323996 2.561396 C -0.117930 -3.010248 1.557873 H 0.393018 -3.923280 1.219263 H -0.976332 -3.294017 2.115697 H -0.307768 -2.411502 0.660550 Methylamine-30water-NPT-pos-1_03118 FINAL SINGLE POINT ENERGY -95.740770928682 Magnitude (Debye) : 1.41955 N 0.838134 -2.286981 2.388033 H 1.668900 -2.278372 1.804334 H 0.554596 -1.318363 2.560783 C -0.122198 -3.012764 1.557599 H 0.389567 -3.917954 1.203383 H -0.985984 -3.277909 2.094373 H -0.313736 -2.401332 0.657055 Methylamine-30water-NPT-pos-1_03119 FINAL SINGLE POINT ENERGY -95.741211675639 Magnitude (Debye) : 1.42812 N 0.831959 -2.289061 2.386779 H 1.662643 -2.265660 1.810947 H 0.576499 -1.316832 2.558266 C -0.125481 -3.014918 1.556389 H 0.384490 -3.910809 1.189158 H -1.007084 -3.263303 2.079004 H -0.324901 -2.393947 0.658137 Methylamine-30water-NPT-pos-1_03120 FINAL SINGLE POINT ENERGY -95.741699138539 Magnitude (Debye) : 1.44951 N 0.826040 -2.291201 2.385568 H 1.658267 -2.249014 1.816227 H 0.595803 -1.318107 2.554496 C -0.128000 -3.016462 1.554158 H 0.377961 -3.902916 1.176904 H -1.037749 -3.250690 2.069468 H -0.340506 -2.389915 0.664276 Methylamine-30water-NPT-pos-1_03121 FINAL SINGLE POINT ENERGY -95.741413764383 Magnitude (Debye) : 1.48123 N 0.820485 -2.293462 2.384458 H 1.656572 -2.230177 1.819237 H 0.610127 -1.320140 2.550363 C -0.130317 -3.017281 1.551135 H 0.370397 -3.895862 1.166608 H -1.072041 -3.239657 2.063552 H -0.359809 -2.388850 0.674607 Methylamine-30water-NPT-pos-1_03122 FINAL SINGLE POINT ENERGY -95.740320214869 Magnitude (Debye) : 1.51659 N 0.815460 -2.295890 2.383459 H 1.657123 -2.210891 1.819825 H 0.617435 -1.321050 2.546748 C -0.133083 -3.017361 1.547703 H 0.362295 -3.891283 1.158036 H -1.102825 -3.229704 2.058658 H -0.382107 -2.389529 0.687152 Methylamine-30water-NPT-pos-1_03123 FINAL SINGLE POINT ENERGY -95.739202347818 Magnitude (Debye) : 1.54702 N 0.811162 -2.298448 2.382532 H 1.658388 -2.192721 1.818532 H 0.616397 -1.320094 2.544279 C -0.136810 -3.016750 1.544233 H 0.353989 -3.890269 1.150931 H -1.124306 -3.220730 2.053057 H -0.406728 -2.390237 0.699302 Methylamine-30water-NPT-pos-1_03124 FINAL SINGLE POINT ENERGY -95.738853577910 Magnitude (Debye) : 1.56541 N 0.807753 -2.301002 2.381614 H 1.658402 -2.176897 1.816219 H 0.606561 -1.318107 2.543222 C -0.141768 -3.015539 1.540987 H 0.345456 -3.892897 1.145186 H -1.133219 -3.213092 2.046293 H -0.432941 -2.389292 0.708543 Methylamine-30water-NPT-pos-1_03125 FINAL SINGLE POINT ENERGY -95.739493639710 Magnitude (Debye) : 1.56865 N 0.805295 -2.303353 2.380638 H 1.655544 -2.164199 1.813644 H 0.588335 -1.317137 2.543543 C -0.147970 -3.013831 1.538049 H 0.336292 -3.898150 1.140885 H -1.129142 -3.207503 2.039169 H -0.459798 -2.385664 0.713241 Methylamine-30water-NPT-pos-1_03126 FINAL SINGLE POINT ENERGY -95.740678221010 Magnitude (Debye) : 1.55833 N 0.803727 -2.305305 2.379546 H 1.649097 -2.154897 1.811165 H 0.562810 -1.319565 2.545069 C -0.155196 -3.011687 1.535315 H 0.325912 -3.904263 1.138172 H -1.114495 -3.204918 2.033620 H -0.486032 -2.379361 0.713149 Methylamine-30water-NPT-pos-1_03127 FINAL SINGLE POINT ENERGY -95.741734596402 Magnitude (Debye) : 1.53983 N 0.802855 -2.306732 2.378294 H 1.639487 -2.148744 1.808609 H 0.531518 -1.327209 2.547652 C -0.163043 -3.009094 1.532519 H 0.313839 -3.909320 1.137044 H -1.094262 -3.206432 2.032512 H -0.510152 -2.371380 0.709358 Methylamine-30water-NPT-pos-1_03128 FINAL SINGLE POINT ENERGY -95.742501560765 Magnitude (Debye) : 1.52020 N 0.802391 -2.307607 2.376859 H 1.628176 -2.145011 1.805299 H 0.496191 -1.340744 2.551281 C -0.171003 -3.005975 1.529328 H 0.299958 -3.911825 1.137177 H -1.074909 -3.213086 2.039118 H -0.530753 -2.363275 0.703804 Methylamine-30water-NPT-pos-1_03129 FINAL SINGLE POINT ENERGY -95.743409118942 Magnitude (Debye) : 1.50566 N 0.802006 -2.308014 2.375232 H 1.617178 -2.142598 1.800286 H 0.458570 -1.359505 2.556117 C -0.178654 -3.002248 1.525498 H 0.284637 -3.911104 1.137876 H -1.061995 -3.225456 2.055909 H -0.546871 -2.356601 0.698621 Methylamine-30water-NPT-pos-1_03130 FINAL SINGLE POINT ENERGY -95.744470360453 Magnitude (Debye) : 1.49939 N 0.801408 -2.308124 2.373402 H 1.608268 -2.140223 1.792798 H 0.420285 -1.381652 2.562469 C -0.185874 -2.997910 1.521038 H 0.268679 -3.907438 1.138143 H -1.057317 -3.243041 2.082927 H -0.558248 -2.352442 0.695580 Methylamine-30water-NPT-pos-1_03131 FINAL SINGLE POINT ENERGY -95.744826579575 Magnitude (Debye) : 1.50094 N 0.800406 -2.308141 2.371333 H 1.602157 -2.136640 1.782734 H 0.382803 -1.404708 2.570700 C -0.192883 -2.993100 1.516288 H 0.253157 -3.901885 1.136849 H -1.058143 -3.263961 2.117067 H -0.565413 -2.351097 0.695679 Methylamine-30water-NPT-pos-1_03132 FINAL SINGLE POINT ENERGY -95.743849019593 Magnitude (Debye) : 1.50692 N 0.798928 -2.308237 2.368942 H 1.598119 -2.130810 1.770900 H 0.347515 -1.426327 2.581095 C -0.200046 -2.988087 1.511813 H 0.239168 -3.895822 1.132956 H -1.059408 -3.285412 2.153171 H -0.569629 -2.351916 0.698886 Methylamine-30water-NPT-pos-1_03133 FINAL SINGLE POINT ENERGY -95.741940543190 Magnitude (Debye) : 1.51255 N 0.796990 -2.308501 2.366116 H 1.594348 -2.121977 1.758784 H 0.315908 -1.444987 2.593735 C -0.207638 -2.983231 1.508234 H 0.227567 -3.890347 1.125748 H -1.056511 -3.304531 2.185900 H -0.572703 -2.353379 0.704137 Methylamine-30water-NPT-pos-1_03134 FINAL SINGLE POINT ENERGY -95.740158275193 Magnitude (Debye) : 1.51362 N 0.794623 -2.308931 2.362756 H 1.588779 -2.109656 1.748004 H 0.289641 -1.460243 2.608439 C -0.215725 -2.978922 1.506060 H 0.218761 -3.885786 1.115000 H -1.046796 -3.319081 2.211096 H -0.576677 -2.353466 0.709701 Methylamine-30water-NPT-pos-1_03135 FINAL SINGLE POINT ENERGY -95.739426172792 Magnitude (Debye) : 1.50812 N 0.791835 -2.309464 2.358808 H 1.579887 -2.093596 1.739727 H 0.270364 -1.472493 2.624823 C -0.224177 -2.975513 1.505588 H 0.212654 -3.881538 1.101000 H -1.029877 -3.327800 2.226396 H -0.583377 -2.350345 0.713953 Methylamine-30water-NPT-pos-1_03136 FINAL SINGLE POINT ENERGY -95.739905550194 Magnitude (Debye) : 1.49659 N 0.788595 -2.310013 2.354280 H 1.567155 -2.073732 1.734320 H 0.259343 -1.482477 2.642444 C -0.232722 -2.973217 1.506806 H 0.208745 -3.876327 1.084430 H -1.007529 -3.330574 2.231509 H -0.593944 -2.343138 0.716290 Methylamine-30water-NPT-pos-1_03137 FINAL SINGLE POINT ENERGY -95.740849390477 Magnitude (Debye) : 1.48131 N 0.784859 -2.310504 2.349242 H 1.551152 -2.050143 1.731273 H 0.257076 -1.490786 2.660957 C -0.240999 -2.972030 1.509370 H 0.206341 -3.868693 1.066162 H -0.983543 -3.328549 2.228384 H -0.608580 -2.332335 0.717624 Methylamine-30water-NPT-pos-1_03138 FINAL SINGLE POINT ENERGY -95.741382471610 Magnitude (Debye) : 1.46511 N 0.780602 -2.310896 2.343811 H 1.533254 -2.023059 1.729388 H 0.263065 -1.497593 2.680233 C -0.248584 -2.971712 1.512647 H 0.204759 -3.857497 1.047066 H -0.963405 -3.324130 2.221169 H -0.626667 -2.319549 0.720051 Methylamine-30water-NPT-pos-1_03139 FINAL SINGLE POINT ENERGY -95.741603931937 Magnitude (Debye) : 1.45073 N 0.775861 -2.311183 2.338126 H 1.515067 -1.992927 1.727204 H 0.275842 -1.502646 2.700393 C -0.255060 -2.971863 1.515883 H 0.203494 -3.842292 1.027859 H -0.953227 -3.320546 2.215340 H -0.647168 -2.306807 0.725972 Methylamine-30water-NPT-pos-1_03140 FINAL SINGLE POINT ENERGY -95.742443862212 Magnitude (Debye) : 1.44087 N 0.770761 -2.311355 2.332310 H 1.497709 -1.960564 1.723527 H 0.293264 -1.505525 2.721703 C -0.260175 -2.972061 1.518471 H 0.202298 -3.823477 1.009014 H -0.957398 -3.320656 2.215376 H -0.669032 -2.295819 0.737234 Methylamine-30water-NPT-pos-1_03141 FINAL SINGLE POINT ENERGY -95.743910117312 Magnitude (Debye) : 1.43815 N 0.765518 -2.311358 2.326452 H 1.481316 -1.927271 1.717824 H 0.313011 -1.506111 2.744352 C -0.264037 -2.972017 1.520221 H 0.201194 -3.802253 0.990716 H -0.975924 -3.325499 2.221980 H -0.691483 -2.287528 0.754635 Methylamine-30water-NPT-pos-1_03142 FINAL SINGLE POINT ENERGY -95.744742719875 Magnitude (Debye) : 1.44362 N 0.760392 -2.311055 2.320613 H 1.465076 -1.894792 1.710258 H 0.333060 -1.505036 2.768184 C -0.267124 -2.971631 1.521400 H 0.200399 -3.780371 0.972889 H -1.004045 -3.333998 2.231674 H -0.714140 -2.281955 0.777792 Methylamine-30water-NPT-pos-1_03143 FINAL SINGLE POINT ENERGY -95.744203603447 Magnitude (Debye) : 1.45511 N 0.755644 -2.310241 2.314861 H 1.447736 -1.865040 1.701347 H 0.351919 -1.503800 2.792553 C -0.270075 -2.970937 1.522505 H 0.200168 -3.759673 0.955330 H -1.034691 -3.344093 2.239259 H -0.737020 -2.278268 0.805266 Methylamine-30water-NPT-pos-1_03144 FINAL SINGLE POINT ENERGY -95.742903963002 Magnitude (Debye) : 1.46740 N 0.751480 -2.308695 2.309290 H 1.428246 -1.839682 1.691543 H 0.368564 -1.504405 2.816442 C -0.273447 -2.970031 1.524004 H 0.200568 -3.741534 0.937935 H -1.061246 -3.353996 2.240451 H -0.760437 -2.275041 0.834880 Methylamine-30water-NPT-pos-1_03145 FINAL SINGLE POINT ENERGY -95.741932751103 Magnitude (Debye) : 1.47441 N 0.748035 -2.306247 2.304010 H 1.406216 -1.819774 1.680935 H 0.382236 -1.508715 2.838795 C -0.277599 -2.969028 1.526185 H 0.201281 -3.726439 0.920923 H -1.079019 -3.362773 2.233066 H -0.784765 -2.270692 0.864215 Methylamine-30water-NPT-pos-1_03146 FINAL SINGLE POINT ENERGY -95.741866091107 Magnitude (Debye) : 1.47174 N 0.745357 -2.302839 2.299133 H 1.382088 -1.805543 1.669156 H 0.392278 -1.517839 2.858869 C -0.282674 -2.968019 1.529103 H 0.201577 -3.713899 0.904904 H -1.085695 -3.370463 2.217182 H -0.810085 -2.264014 0.891185 Methylamine-30water-NPT-pos-1_03147 FINAL SINGLE POINT ENERGY -95.742409514659 Magnitude (Debye) : 1.45833 N 0.743421 -2.298553 2.294744 H 1.357023 -1.796354 1.655473 H 0.398067 -1.531769 2.876483 C -0.288630 -2.967014 1.532576 H 0.200492 -3.702754 0.890695 H -1.081447 -3.378074 2.194983 H -0.835866 -2.254642 0.914499 Methylamine-30water-NPT-pos-1_03148 FINAL SINGLE POINT ENERGY -95.742725768182 Magnitude (Debye) : 1.43673 N 0.742148 -2.293597 2.290889 H 1.332542 -1.790889 1.639077 H 0.399043 -1.549342 2.892044 C -0.295257 -2.965900 1.536223 H 0.197148 -3.691661 0.879000 H -1.068956 -3.387574 2.170530 H -0.860895 -2.243184 0.933818 Methylamine-30water-NPT-pos-1_03149 FINAL SINGLE POINT ENERGY -95.742350461737 Magnitude (Debye) : 1.41245 N 0.741446 -2.288257 2.287554 H 1.309991 -1.787536 1.619535 H 0.394806 -1.568547 2.906326 C -0.302216 -2.964429 1.539551 H 0.191053 -3.679555 0.870081 H -1.053052 -3.401744 2.149239 H -0.883548 -2.230985 0.949586 Methylamine-30water-NPT-pos-1_03150 FINAL SINGLE POINT ENERGY -95.741872509197 Magnitude (Debye) : 1.39241 N 0.741232 -2.282807 2.284662 H 1.290033 -1.784875 1.597279 H 0.385306 -1.587156 2.920011 C -0.309125 -2.962278 1.542087 H 0.182278 -3.665950 0.863568 H -1.039247 -3.423481 2.136547 H -0.902277 -2.219675 0.962714 Methylamine-30water-NPT-pos-1_03151 FINAL SINGLE POINT ENERGY -95.742084424691 Magnitude (Debye) : 1.38278 N 0.741442 -2.277436 2.282097 H 1.272459 -1.781982 1.573816 H 0.371056 -1.603456 2.933146 C -0.315766 -2.959201 1.543591 H 0.171470 -3.651061 0.858449 H -1.030959 -3.454222 2.135653 H -0.916073 -2.210717 0.974251 Methylamine-30water-NPT-pos-1_03152 FINAL SINGLE POINT ENERGY -95.742537657407 Magnitude (Debye) : 1.38699 N 0.742004 -2.272229 2.279750 H 1.256426 -1.778415 1.551454 H 0.353261 -1.616687 2.944838 C -0.322227 -2.955193 1.544193 H 0.159677 -3.635697 0.853268 H -1.027359 -3.492336 2.145782 H -0.924782 -2.205037 0.985111 Methylamine-30water-NPT-pos-1_03153 FINAL SINGLE POINT ENERGY -95.742173036500 Magnitude (Debye) : 1.40462 N 0.742813 -2.267192 2.277547 H 1.240969 -1.773943 1.532627 H 0.333710 -1.626961 2.953474 C -0.328798 -2.950537 1.544330 H 0.148049 -3.620939 0.846514 H -1.024253 -3.533225 2.162824 H -0.929238 -2.202742 0.995825 Methylamine-30water-NPT-pos-1_03154 FINAL SINGLE POINT ENERGY -95.740893960198 Magnitude (Debye) : 1.43185 N 0.743724 -2.262312 2.275458 H 1.225467 -1.768258 1.519197 H 0.314423 -1.634767 2.957364 C -0.335718 -2.945699 1.544525 H 0.137476 -3.607651 0.837107 H -1.016934 -3.571160 2.181624 H -0.931197 -2.202999 1.006394 Methylamine-30water-NPT-pos-1_03155 FINAL SINGLE POINT ENERGY -95.739557043323 Magnitude (Debye) : 1.46312 N 0.744564 -2.257606 2.273476 H 1.209909 -1.760815 1.511994 H 0.297188 -1.640435 2.955436 C -0.343001 -2.941203 1.545204 H 0.128312 -3.596073 0.824798 H -1.002219 -3.601135 2.197858 H -0.933057 -2.204179 1.016325 Methylamine-30water-NPT-pos-1_03156 FINAL SINGLE POINT ENERGY -95.739029517500 Magnitude (Debye) : 1.49342 N 0.745152 -2.253144 2.271607 H 1.194908 -1.750830 1.510688 H 0.283180 -1.643807 2.947685 C -0.350429 -2.937521 1.546599 H 0.120314 -3.585695 0.810270 H -0.979051 -3.619879 2.208836 H -0.937320 -2.204366 1.024929 Methylamine-30water-NPT-pos-1_03157 FINAL SINGLE POINT ENERGY -95.739527336691 Magnitude (Debye) : 1.51978 N 0.745341 -2.249042 2.269849 H 1.181499 -1.737433 1.513996 H 0.272734 -1.644166 2.935268 C -0.357642 -2.934967 1.548715 H 0.112827 -3.575499 0.794867 H -0.948405 -3.626270 2.213747 H -0.945858 -2.202151 1.031835 Methylamine-30water-NPT-pos-1_03158 FINAL SINGLE POINT ENERGY -95.740446181450 Magnitude (Debye) : 1.54139 N 0.745039 -2.245424 2.268179 H 1.170781 -1.719969 1.520190 H 0.265375 -1.640424 2.920220 C -0.364225 -2.933578 1.551319 H 0.105092 -3.564372 0.780116 H -0.913084 -3.621568 2.213797 H -0.959284 -2.197356 1.037452 Methylamine-30water-NPT-pos-1_03159 FINAL SINGLE POINT ENERGY -95.740823469682 Magnitude (Debye) : 1.55890 N 0.744226 -2.242360 2.266538 H 1.163506 -1.698406 1.527780 H 0.260152 -1.631577 2.904859 C -0.369777 -2.933046 1.553961 H 0.096532 -3.551518 0.767261 H -0.877465 -3.609540 2.212304 H -0.976803 -2.191184 1.043047 Methylamine-30water-NPT-pos-1_03160 FINAL SINGLE POINT ENERGY -95.740418321699 Magnitude (Debye) : 1.57373 N 0.742938 -2.239802 2.264845 H 1.159789 -1.673660 1.536036 H 0.256194 -1.617323 2.891020 C -0.373940 -2.932772 1.556054 H 0.086934 -3.536726 0.756948 H -0.846858 -3.596020 2.214340 H -0.996652 -2.185674 1.050346 Methylamine-30water-NPT-pos-1_03161 FINAL SINGLE POINT ENERGY -95.740253251372 Magnitude (Debye) : 1.58746 N 0.741241 -2.237551 2.263026 H 1.159101 -1.647597 1.545025 H 0.253195 -1.598553 2.879496 C -0.376474 -2.932078 1.557071 H 0.076498 -3.520486 0.749103 H -0.825944 -3.587015 2.224994 H -1.016819 -2.182852 1.060949 Methylamine-30water-NPT-pos-1_03162 FINAL SINGLE POINT ENERGY -95.741090304509 Magnitude (Debye) : 1.60177 N 0.739189 -2.235279 2.261048 H 1.160538 -1.622639 1.555190 H 0.251503 -1.577367 2.870032 C -0.377387 -2.930521 1.556836 H 0.065785 -3.503961 0.742983 H -0.816601 -3.585477 2.246219 H -1.035689 -2.184029 1.075862 Methylamine-30water-NPT-pos-1_03163 FINAL SINGLE POINT ENERGY -95.742025267104 Magnitude (Debye) : 1.61780 N 0.736823 -2.232615 2.258923 H 1.163211 -1.601171 1.566759 H 0.251765 -1.556518 2.861838 C -0.376960 -2.928093 1.555687 H 0.055566 -3.488768 0.737405 H -0.816990 -3.589551 2.274876 H -1.052428 -2.189451 1.095274 Methylamine-30water-NPT-pos-1_03164 FINAL SINGLE POINT ENERGY -95.742061045707 Magnitude (Debye) : 1.63451 N 0.734175 -2.229237 2.256699 H 1.166576 -1.585016 1.579327 H 0.254423 -1.538617 2.854236 C -0.375602 -2.925102 1.554304 H 0.046593 -3.476576 0.731159 H -0.822992 -3.594434 2.304407 H -1.067097 -2.198247 1.118529 Methylamine-30water-NPT-pos-1_03165 FINAL SINGLE POINT ENERGY -95.741466613093 Magnitude (Debye) : 1.64759 N 0.731283 -2.224953 2.254439 H 1.170606 -1.575092 1.591736 H 0.259356 -1.525467 2.847119 C -0.373662 -2.921957 1.553387 H 0.039313 -3.468587 0.723548 H -0.830306 -3.595482 2.328146 H -1.080533 -2.208659 1.144275 Methylamine-30water-NPT-pos-1_03166 FINAL SINGLE POINT ENERGY -95.741145628611 Magnitude (Debye) : 1.65062 N 0.728208 -2.219734 2.252216 H 1.175789 -1.571334 1.602240 H 0.265766 -1.517671 2.841104 C -0.371345 -2.919030 1.553427 H 0.033670 -3.465134 0.714830 H -0.835651 -3.589939 2.341438 H -1.093959 -2.218513 1.170752 Methylamine-30water-NPT-pos-1_03167 FINAL SINGLE POINT ENERGY -95.741582856455 Magnitude (Debye) : 1.63779 N 0.725041 -2.213702 2.250086 H 1.182922 -1.572874 1.608888 H 0.272319 -1.514586 2.837401 C -0.368741 -2.916576 1.554620 H 0.029113 -3.465585 0.706245 H -0.837132 -3.577308 2.342335 H -1.108357 -2.225890 1.196190 Methylamine-30water-NPT-pos-1_03168 FINAL SINGLE POINT ENERGY -95.742522481960 Magnitude (Debye) : 1.60657 N 0.721908 -2.207077 2.248074 H 1.192737 -1.578472 1.610092 H 0.277500 -1.514620 2.837433 C -0.365884 -2.914671 1.556858 H 0.024839 -3.468617 0.699585 H -0.834333 -3.559254 2.331705 H -1.123790 -2.229740 1.219149 Methylamine-30water-NPT-pos-1_03169 FINAL SINGLE POINT ENERGY -95.743163439387 Magnitude (Debye) : 1.55906 N 0.718963 -2.200084 2.246166 H 1.205423 -1.587039 1.605220 H 0.280122 -1.515887 2.842235 C -0.362802 -2.913153 1.559779 H 0.020130 -3.472667 0.696526 H -0.828383 -3.539447 2.313196 H -1.139086 -2.230126 1.238659 Methylamine-30water-NPT-pos-1_03170 FINAL SINGLE POINT ENERGY -95.742919473252 Magnitude (Debye) : 1.50164 N 0.716369 -2.192877 2.244320 H 1.220303 -1.597985 1.594963 H 0.279833 -1.516993 2.851805 C -0.359510 -2.911635 1.562842 H 0.014630 -3.476373 0.698033 H -0.821871 -3.523174 2.292848 H -1.152151 -2.227970 1.254146 Methylamine-30water-NPT-pos-1_03171 FINAL SINGLE POINT ENERGY -95.742282114886 Magnitude (Debye) : 1.44302 N 0.714274 -2.185502 2.242500 H 1.235880 -1.611180 1.581204 H 0.277334 -1.517520 2.864769 C -0.356018 -2.909614 1.565488 H 0.008500 -3.478891 0.704018 H -0.818107 -3.516097 2.277606 H -1.160712 -2.224513 1.265278 Methylamine-30water-NPT-pos-1_03172 FINAL SINGLE POINT ENERGY -95.742312816831 Magnitude (Debye) : 1.39162 N 0.712783 -2.177943 2.240700 H 1.250293 -1.626565 1.566421 H 0.274156 -1.517891 2.878679 C -0.352412 -2.906702 1.567401 H 0.002413 -3.480062 0.713301 H -0.819328 -3.521764 2.272305 H -1.163093 -2.220845 1.271886 Methylamine-30water-NPT-pos-1_03173 FINAL SINGLE POINT ENERGY -95.742900456542 Magnitude (Debye) : 1.35292 N 0.711949 -2.170194 2.238943 H 1.261926 -1.643743 1.552941 H 0.272095 -1.518766 2.890789 C -0.348948 -2.902844 1.568713 H -0.002572 -3.480399 0.723884 H -0.824901 -3.539254 2.276939 H -1.158717 -2.217616 1.273931 Methylamine-30water-NPT-pos-1_03174 FINAL SINGLE POINT ENERGY -95.743024346104 Magnitude (Debye) : 1.32769 N 0.711778 -2.162334 2.237277 H 1.269909 -1.661752 1.542331 H 0.272624 -1.520391 2.898935 C -0.345993 -2.898341 1.569930 H -0.005274 -3.480817 0.733524 H -0.831550 -3.563491 2.287152 H -1.148294 -2.214908 1.271477 Methylamine-30water-NPT-pos-1_03175 FINAL SINGLE POINT ENERGY -95.742390407573 Magnitude (Debye) : 1.31204 N 0.712244 -2.154545 2.235750 H 1.274376 -1.679086 1.535082 H 0.276488 -1.522210 2.902147 C -0.343850 -2.893681 1.571626 H -0.004710 -3.482139 0.740494 H -0.835359 -3.587898 2.297282 H -1.133695 -2.212232 1.264625 Methylamine-30water-NPT-pos-1_03176 FINAL SINGLE POINT ENERGY -95.741570645522 Magnitude (Debye) : 1.29977 N 0.713302 -2.147101 2.234396 H 1.276411 -1.693894 1.530601 H 0.283559 -1.522791 2.900864 C -0.342630 -2.889369 1.574192 H -0.000377 -3.484572 0.744224 H -0.833454 -3.606780 2.302833 H -1.117503 -2.208713 1.253484 Methylamine-30water-NPT-pos-1_03177 FINAL SINGLE POINT ENERGY -95.741257917274 Magnitude (Debye) : 1.28610 N 0.714907 -2.140316 2.233217 H 1.277681 -1.704327 1.527542 H 0.292952 -1.520087 2.896689 C -0.342245 -2.885817 1.577736 H 0.007639 -3.487488 0.745479 H -0.824633 -3.616424 2.301436 H -1.102283 -2.203511 1.238241 Methylamine-30water-NPT-pos-1_03178 FINAL SINGLE POINT ENERGY -95.741709478413 Magnitude (Debye) : 1.27039 N 0.717033 -2.134467 2.232185 H 1.279786 -1.708963 1.524467 H 0.303458 -1.512054 2.891650 C -0.342487 -2.883246 1.582088 H 0.018765 -3.489650 0.745943 H -0.809419 -3.615453 2.293007 H -1.089770 -2.196380 1.219361 Methylamine-30water-NPT-pos-1_03179 FINAL SINGLE POINT ENERGY -95.742442522392 Magnitude (Debye) : 1.25614 N 0.719677 -2.129702 2.231262 H 1.283561 -1.707214 1.520617 H 0.314145 -1.497516 2.887124 C -0.343084 -2.881596 1.586834 H 0.032182 -3.489697 0.747519 H -0.790000 -3.605016 2.279749 H -1.080386 -2.188046 1.197789 Methylamine-30water-NPT-pos-1_03180 FINAL SINGLE POINT ENERGY -95.742517549203 Magnitude (Debye) : 1.24873 N 0.722851 -2.125981 2.230425 H 1.288709 -1.699487 1.516339 H 0.324820 -1.476865 2.883030 C -0.343723 -2.880484 1.591370 H 0.047065 -3.486643 0.751694 H -0.770075 -3.588873 2.266090 H -1.073366 -2.180101 1.174980 Methylamine-30water-NPT-pos-1_03181 FINAL SINGLE POINT ENERGY -95.741759591311 Magnitude (Debye) : 1.25266 N 0.726575 -2.123087 2.229685 H 1.294035 -1.687046 1.512858 H 0.335988 -1.452087 2.877889 C -0.344056 -2.879275 1.594995 H 0.062758 -3.480200 0.759182 H -0.754310 -3.572819 2.258039 H -1.067387 -2.174461 1.152688 Methylamine-30water-NPT-pos-1_03182 FINAL SINGLE POINT ENERGY -95.741458238400 Magnitude (Debye) : 1.27003 N 0.730858 -2.120706 2.229078 H 1.298078 -1.671631 1.511578 H 0.348346 -1.426053 2.869736 C -0.343767 -2.877310 1.597121 H 0.078862 -3.470930 0.769831 H -0.746876 -3.562465 2.261093 H -1.061276 -2.172713 1.132603 Methylamine-30water-NPT-pos-1_03183 FINAL SINGLE POINT ENERGY -95.742460357748 Magnitude (Debye) : 1.30063 N 0.735691 -2.118522 2.228648 H 1.299767 -1.655048 1.513345 H 0.362224 -1.401545 2.857197 C -0.342710 -2.874244 1.597564 H 0.095248 -3.460236 0.782725 H -0.749358 -3.559761 2.276944 H -1.054503 -2.175626 1.116020 Methylamine-30water-NPT-pos-1_03184 FINAL SINGLE POINT ENERGY -95.743655580012 Magnitude (Debye) : 1.34231 N 0.741045 -2.116296 2.228433 H 1.298836 -1.638846 1.518015 H 0.377256 -1.380493 2.840177 C -0.340958 -2.870210 1.596683 H 0.112003 -3.450157 0.796442 H -0.759868 -3.561505 2.301926 H -1.047372 -2.182939 1.103589 Methylamine-30water-NPT-pos-1_03185 FINAL SINGLE POINT ENERGY -95.743763559521 Magnitude (Debye) : 1.39029 N 0.746866 -2.113901 2.228446 H 1.295915 -1.624127 1.524386 H 0.392342 -1.363576 2.820022 C -0.338694 -2.865643 1.595170 H 0.129271 -3.442944 0.809469 H -0.774407 -3.561754 2.329178 H -1.040942 -2.193393 1.095203 Methylamine-30water-NPT-pos-1_03186 FINAL SINGLE POINT ENERGY -95.742945914590 Magnitude (Debye) : 1.43739 N 0.753088 -2.111325 2.228674 H 1.292347 -1.611501 1.530470 H 0.405841 -1.350229 2.799225 C -0.336045 -2.861025 1.593729 H 0.146979 -3.440469 0.820738 H -0.788875 -3.555177 2.351988 H -1.036716 -2.205013 1.090054 Methylamine-30water-NPT-pos-1_03187 FINAL SINGLE POINT ENERGY -95.742257941185 Magnitude (Debye) : 1.47609 N 0.759637 -2.108624 2.229076 H 1.289757 -1.601224 1.534055 H 0.415958 -1.339098 2.780725 C -0.333019 -2.856742 1.592861 H 0.164540 -3.443697 0.830072 H -0.800243 -3.538737 2.365743 H -1.036111 -2.215639 1.086906 Methylamine-30water-NPT-pos-1_03188 FINAL SINGLE POINT ENERGY -95.742454893137 Magnitude (Debye) : 1.50113 N 0.766443 -2.105849 2.229592 H 1.289482 -1.593477 1.533434 H 0.421280 -1.328887 2.766968 C -0.329523 -2.853020 1.592768 H 0.180756 -3.452463 0.838264 H -0.806963 -3.511979 2.368558 H -1.039787 -2.223576 1.084547 Methylamine-30water-NPT-pos-1_03189 FINAL SINGLE POINT ENERGY -95.743262723059 Magnitude (Debye) : 1.51106 N 0.773441 -2.102965 2.230155 H 1.292107 -1.588628 1.528039 H 0.421289 -1.319251 2.759086 C -0.325415 -2.849879 1.593339 H 0.194024 -3.465655 0.846710 H -0.809134 -3.476893 2.361438 H -1.047112 -2.228091 1.082223 Methylamine-30water-NPT-pos-1_03190 FINAL SINGLE POINT ENERGY -95.743607993359 Magnitude (Debye) : 1.50814 N 0.780569 -2.099824 2.230699 H 1.297338 -1.587279 1.518637 H 0.416564 -1.311130 2.756635 C -0.320536 -2.847112 1.594182 H 0.202769 -3.481669 0.856821 H -0.808611 -3.437668 2.348322 H -1.056111 -2.229472 1.079769 Methylamine-30water-NPT-pos-1_03191 FINAL SINGLE POINT ENERGY -95.742969997571 Magnitude (Debye) : 1.49714 N 0.787761 -2.096222 2.231159 H 1.304276 -1.590037 1.506999 H 0.408559 -1.306274 2.758015 C -0.314716 -2.844325 1.594717 H 0.205880 -3.498916 0.869514 H -0.808856 -3.400065 2.335641 H -1.063977 -2.228638 1.077403 Methylamine-30water-NPT-pos-1_03192 FINAL SINGLE POINT ENERGY -95.742394002618 Magnitude (Debye) : 1.48368 N 0.794947 -2.091999 2.231473 H 1.311889 -1.597166 1.495240 H 0.399108 -1.306320 2.761248 C -0.307822 -2.841095 1.594386 H 0.202999 -3.516247 0.884923 H -0.813856 -3.369738 2.330418 H -1.067872 -2.226611 1.075367 Methylamine-30water-NPT-pos-1_03193 FINAL SINGLE POINT ENERGY -95.743067948472 Magnitude (Debye) : 1.47257 N 0.802050 -2.087117 2.231585 H 1.319460 -1.608305 1.485166 H 0.389909 -1.311993 2.764683 C -0.299895 -2.837190 1.592967 H 0.194622 -3.533219 0.902357 H -0.825780 -3.349575 2.336662 H -1.065636 -2.224116 1.073681 Methylamine-30water-NPT-pos-1_03194 FINAL SINGLE POINT ENERGY -95.744265813673 Magnitude (Debye) : 1.46610 N 0.808991 -2.081700 2.231446 H 1.326852 -1.622387 1.477828 H 0.382158 -1.322706 2.767454 C -0.291267 -2.832702 1.590784 H 0.181996 -3.550138 0.920479 H -0.843047 -3.338154 2.352734 H -1.056206 -2.221397 1.072040 Methylamine-30water-NPT-pos-1_03195 FINAL SINGLE POINT ENERGY -95.744520706791 Magnitude (Debye) : 1.46278 N 0.815697 -2.076016 2.231014 H 1.334564 -1.637740 1.473372 H 0.376362 -1.336571 2.769620 C -0.282456 -2.827947 1.588545 H 0.166829 -3.567815 0.937675 H -0.861134 -3.331144 2.372740 H -1.039746 -2.218167 1.069807 Methylamine-30water-NPT-pos-1_03196 FINAL SINGLE POINT ENERGY -95.743655664691 Magnitude (Debye) : 1.45813 N 0.822113 -2.070428 2.230257 H 1.343571 -1.652370 1.471182 H 0.372391 -1.350823 2.772008 C -0.273941 -2.823291 1.587001 H 0.150865 -3.587015 0.952579 H -0.875100 -3.323911 2.390129 H -1.017517 -2.213669 1.066046 Methylamine-30water-NPT-pos-1_03197 FINAL SINGLE POINT ENERGY -95.742604918391 Magnitude (Debye) : 1.44709 N 0.828212 -2.065307 2.229151 H 1.354956 -1.664360 1.470327 H 0.369805 -1.362594 2.775707 C -0.266006 -2.819056 1.586693 H 0.135481 -3.607814 0.964548 H -0.881422 -3.313057 2.400128 H -0.991494 -2.206876 1.059641 Methylamine-30water-NPT-pos-1_03198 FINAL SINGLE POINT ENERGY -95.742207628378 Magnitude (Debye) : 1.42678 N 0.833991 -2.060925 2.227690 H 1.369428 -1.672266 1.470151 H 0.368389 -1.369870 2.781359 C -0.258726 -2.815488 1.587842 H 0.121512 -3.629201 0.973845 H -0.878652 -3.296837 2.400581 H -0.963760 -2.196881 1.049569 Methylamine-30water-NPT-pos-1_03199 FINAL SINGLE POINT ENERGY -95.742434684064 Magnitude (Debye) : 1.39781 N 0.839465 -2.057394 2.225891 H 1.386943 -1.675402 1.470751 H 0.368582 -1.372162 2.788605 C -0.252023 -2.812710 1.590334 H 0.109368 -3.649232 0.981411 H -0.867573 -3.275165 2.392109 H -0.935829 -2.183405 1.035301 Methylamine-30water-NPT-pos-1_03200 FINAL SINGLE POINT ENERGY -95.742403254928 Magnitude (Debye) : 1.36349 N 0.844675 -2.054669 2.223799 H 1.406635 -1.673871 1.473019 H 0.371473 -1.370467 2.796104 C -0.245711 -2.810659 1.593726 H 0.099301 -3.665643 0.988391 H -0.851248 -3.249565 2.378144 H -0.908239 -2.167187 1.017148 Methylamine-30water-NPT-pos-1_03201 FINAL SINGLE POINT ENERGY -95.741471485071 Magnitude (Debye) : 1.32819 N 0.849693 -2.052620 2.221483 H 1.427102 -1.668381 1.478227 H 0.378319 -1.366602 2.802125 C -0.239521 -2.809053 1.597312 H 0.091632 -3.676583 0.995702 H -0.834836 -3.222952 2.364658 H -0.880674 -2.149961 0.996326 Methylamine-30water-NPT-pos-1_03202 FINAL SINGLE POINT ENERGY -95.740397376763 Magnitude (Debye) : 1.29608 N 0.854630 -2.051108 2.219025 H 1.446891 -1.659953 1.487405 H 0.389960 -1.362363 2.805324 C -0.233140 -2.807460 1.600274 H 0.086837 -3.681173 1.003794 H -0.824505 -3.198779 2.358716 H -0.852512 -2.134007 0.974654 Methylamine-30water-NPT-pos-1_03203 FINAL SINGLE POINT ENERGY -95.740636384893 Magnitude (Debye) : 1.27083 N 0.859618 -2.050050 2.216517 H 1.464953 -1.649653 1.500839 H 0.406416 -1.358907 2.805296 C -0.226371 -2.805468 1.602005 H 0.085516 -3.679780 1.012612 H -0.824790 -3.179249 2.365144 H -0.823429 -2.121512 0.954061 Methylamine-30water-NPT-pos-1_03204 FINAL SINGLE POINT ENERGY -95.741963400365 Magnitude (Debye) : 1.25537 N 0.864796 -2.049434 2.214044 H 1.480937 -1.638401 1.517835 H 0.426794 -1.356469 2.802785 C -0.219312 -2.802847 1.602412 H 0.088304 -3.673991 1.021685 H -0.835793 -3.163760 2.383070 H -0.793759 -2.114017 0.936108 Methylamine-30water-NPT-pos-1_03205 FINAL SINGLE POINT ENERGY -95.742772971184 Magnitude (Debye) : 1.25059 N 0.870284 -2.049314 2.211691 H 1.495239 -1.626891 1.536798 H 0.449467 -1.354447 2.799518 C -0.212341 -2.799566 1.601911 H 0.095747 -3.666273 1.030318 H -0.853228 -3.149448 2.406201 H -0.764550 -2.112096 0.921642 Methylamine-30water-NPT-pos-1_03206 FINAL SINGLE POINT ENERGY -95.742481093442 Magnitude (Debye) : 1.25416 N 0.876178 -2.049763 2.209549 H 1.508777 -1.615634 1.555594 H 0.472524 -1.351864 2.797667 C -0.205886 -2.795686 1.601116 H 0.108154 -3.659312 1.037892 H -0.871229 -3.133180 2.426546 H -0.737397 -2.115265 0.910600 Methylamine-30water-NPT-pos-1_03207 FINAL SINGLE POINT ENERGY -95.741880093733 Magnitude (Debye) : 1.26115 N 0.882539 -2.050802 2.207715 H 1.522534 -1.605114 1.572111 H 0.494360 -1.348117 2.799047 C -0.200218 -2.791314 1.600535 H 0.125385 -3.655126 1.044254 H -0.884894 -3.112959 2.437693 H -0.714161 -2.122126 0.902013 Methylamine-30water-NPT-pos-1_03208 FINAL SINGLE POINT ENERGY -95.741817897909 Magnitude (Debye) : 1.26625 N 0.889395 -2.052334 2.206303 H 1.537036 -1.595984 1.584829 H 0.514148 -1.343643 2.804389 C -0.195389 -2.786598 1.600438 H 0.146675 -3.654378 1.049992 H -0.891403 -3.088283 2.436179 H -0.696590 -2.130736 0.894249 Methylamine-30water-NPT-pos-1_03209 FINAL SINGLE POINT ENERGY -95.742312215499 Magnitude (Debye) : 1.26572 N 0.896762 -2.054140 2.205434 H 1.552037 -1.589178 1.593147 H 0.531917 -1.340004 2.813165 C -0.191232 -2.781718 1.600808 H 0.170597 -3.656268 1.056359 H -0.890309 -3.060032 2.421796 H -0.685877 -2.139184 0.885527 Methylamine-30water-NPT-pos-1_03210 FINAL SINGLE POINT ENERGY -95.742642691499 Magnitude (Debye) : 1.25775 N 0.904654 -2.055944 2.205214 H 1.566610 -1.585787 1.597323 H 0.548244 -1.339254 2.824039 C -0.187408 -2.776811 1.601341 H 0.195266 -3.659074 1.064842 H -0.883649 -3.030244 2.397599 H -0.682225 -2.146217 0.874582 Methylamine-30water-NPT-pos-1_03211 FINAL SINGLE POINT ENERGY -95.742135909315 Magnitude (Debye) : 1.24204 N 0.913078 -2.057504 2.205703 H 1.579582 -1.586753 1.598118 H 0.563813 -1.343052 2.835613 C -0.183451 -2.771899 1.601472 H 0.218682 -3.660966 1.076620 H -0.875880 -3.001778 2.369628 H -0.684633 -2.151596 0.861163 Methylamine-30water-NPT-pos-1_03212 FINAL SINGLE POINT ENERGY -95.741228261664 Magnitude (Debye) : 1.21979 N 0.922018 -2.058685 2.206895 H 1.590047 -1.592539 1.596374 H 0.579106 -1.351980 2.847048 C -0.178848 -2.766883 1.600504 H 0.239095 -3.660708 1.092173 H -0.872995 -2.977672 2.345597 H -0.691064 -2.155980 0.846078 Methylamine-30water-NPT-pos-1_03213 FINAL SINGLE POINT ENERGY -95.741225301995 Magnitude (Debye) : 1.19385 N 0.931413 -2.059491 2.208718 H 1.597740 -1.602932 1.592708 H 0.594274 -1.365304 2.858356 C -0.173243 -2.761611 1.597896 H 0.255282 -3.658071 1.111139 H -0.879907 -2.960093 2.331756 H -0.698942 -2.160440 0.830785 Methylamine-30water-NPT-pos-1_03214 FINAL SINGLE POINT ENERGY -95.742187235872 Magnitude (Debye) : 1.16816 N 0.941154 -2.060051 2.211051 H 1.603158 -1.617030 1.587386 H 0.609191 -1.381208 2.870343 C -0.166683 -2.755985 1.593592 H 0.266691 -3.653967 1.132386 H -0.897037 -2.949391 2.329287 H -0.705732 -2.165937 0.816849 Methylamine-30water-NPT-pos-1_03215 FINAL SINGLE POINT ENERGY -95.742703698142 Magnitude (Debye) : 1.14598 N 0.951088 -2.060561 2.213750 H 1.607400 -1.633434 1.580396 H 0.623653 -1.397412 2.884174 C -0.159654 -2.749996 1.588065 H 0.273436 -3.650265 1.154254 H -0.919643 -2.944196 2.333950 H -0.709366 -2.172967 0.805465 Methylamine-30water-NPT-pos-1_03216 FINAL SINGLE POINT ENERGY -95.742106355618 Magnitude (Debye) : 1.12857 N 0.961035 -2.061206 2.216687 H 1.611772 -1.650570 1.571719 H 0.637667 -1.411989 2.900647 C -0.152812 -2.743688 1.582031 H 0.276118 -3.649251 1.174920 H -0.940772 -2.942382 2.339341 H -0.708496 -2.181388 0.797138 Methylamine-30water-NPT-pos-1_03217 FINAL SINGLE POINT ENERGY -95.741057199189 Magnitude (Debye) : 1.11493 N 0.970809 -2.062087 2.219761 H 1.617285 -1.667051 1.561701 H 0.651667 -1.424024 2.919508 C -0.146680 -2.737159 1.576172 H 0.275469 -3.652778 1.192843 H -0.954461 -2.941926 2.340089 H -0.702590 -2.190392 0.791501 Methylamine-30water-NPT-pos-1_03218 FINAL SINGLE POINT ENERGY -95.740370128632 Magnitude (Debye) : 1.10285 N 0.980257 -2.063202 2.222900 H 1.624294 -1.681936 1.551320 H 0.666476 -1.433725 2.939288 C -0.141511 -2.730596 1.571000 H 0.271986 -3.661408 1.207105 H -0.957206 -2.941287 2.333204 H -0.691914 -2.198602 0.787293 Methylamine-30water-NPT-pos-1_03219 FINAL SINGLE POINT ENERGY -95.740225915071 Magnitude (Debye) : 1.09038 N 0.989277 -2.064491 2.226034 H 1.632486 -1.694761 1.542147 H 0.682998 -1.441976 2.957813 C -0.137256 -2.724293 1.566829 H 0.265779 -3.674024 1.217494 H -0.948269 -2.939518 2.318287 H -0.677353 -2.204306 0.782581 Methylamine-30water-NPT-pos-1_03220 FINAL SINGLE POINT ENERGY -95.740264573066 Magnitude (Debye) : 1.07654 N 0.997831 -2.065902 2.229073 H 1.641199 -1.705382 1.535958 H 0.701834 -1.449680 2.973050 C -0.133618 -2.718589 1.563758 H 0.256746 -3.688189 1.224280 H -0.929673 -2.936302 2.297429 H -0.660044 -2.205859 0.775296 Methylamine-30water-NPT-pos-1_03221 FINAL SINGLE POINT ENERGY -95.739973795870 Magnitude (Debye) : 1.06075 N 1.005922 -2.067436 2.231899 H 1.649867 -1.713763 1.534199 H 0.723027 -1.457259 2.983864 C -0.130121 -2.713756 1.561641 H 0.244917 -3.701004 1.227877 H -0.906117 -2.931962 2.275014 H -0.640873 -2.202194 0.764044 Methylamine-30water-NPT-pos-1_03222 FINAL SINGLE POINT ENERGY -95.739337433138 Magnitude (Debye) : 1.04248 N 1.013579 -2.069171 2.234372 H 1.658378 -1.719814 1.537536 H 0.746009 -1.464458 2.990383 C -0.126213 -2.709897 1.560086 H 0.230711 -3.710003 1.228598 H -0.884364 -2.927330 2.257046 H -0.620111 -2.193239 0.748867 Methylamine-30water-NPT-pos-1_03223 FINAL SINGLE POINT ENERGY -95.739192370275 Magnitude (Debye) : 1.02195 N 1.020825 -2.071247 2.236357 H 1.667215 -1.723348 1.545648 H 0.769732 -1.470456 2.993904 C -0.121426 -2.706929 1.558580 H 0.214993 -3.713744 1.226574 H -0.871260 -2.923249 2.249262 H -0.597463 -2.179977 0.731473 Methylamine-30water-NPT-pos-1_03224 FINAL SINGLE POINT ENERGY -95.740200675072 Magnitude (Debye) : 1.00134 N 1.027674 -2.073819 2.237761 H 1.677336 -1.724138 1.557345 H 0.792931 -1.474259 2.996327 C -0.115608 -2.704667 1.556774 H 0.198960 -3.712065 1.221797 H -0.870381 -2.919686 2.254101 H -0.572494 -2.164081 0.714735 Methylamine-30water-NPT-pos-1_03225 FINAL SINGLE POINT ENERGY -95.741568598683 Magnitude (Debye) : 0.98486 N 1.034125 -2.077001 2.238563 H 1.689794 -1.722067 1.570980 H 0.814425 -1.475274 2.999253 C -0.109040 -2.702915 1.554688 H 0.183942 -3.706036 1.214203 H -0.879927 -2.915255 2.268881 H -0.545115 -2.147333 0.701755 Methylamine-30water-NPT-pos-1_03226 FINAL SINGLE POINT ENERGY -95.742177564003 Magnitude (Debye) : 0.97714 N 1.040197 -2.080802 2.238835 H 1.705173 -1.717334 1.585058 H 0.833319 -1.473786 3.003166 C -0.102278 -2.701479 1.552650 H 0.171201 -3.697644 1.203749 H -0.894239 -2.907853 2.287360 H -0.515817 -2.131113 0.694972 Methylamine-30water-NPT-pos-1_03227 FINAL SINGLE POINT ENERGY -95.741972820558 Magnitude (Debye) : 0.98096 N 1.045962 -2.085112 2.238713 H 1.723118 -1.710623 1.598735 H 0.849023 -1.470995 3.007243 C -0.095865 -2.700162 1.551070 H 0.161738 -3.689229 1.190501 H -0.907071 -2.895738 2.302926 H -0.485665 -2.116091 0.695568 Methylamine-30water-NPT-pos-1_03228 FINAL SINGLE POINT ENERGY -95.741634160609 Magnitude (Debye) : 0.99618 N 1.051574 -2.089736 2.238362 H 1.742248 -1.703093 1.611896 H 0.861121 -1.468577 3.009895 C -0.090152 -2.698797 1.550289 H 0.156127 -3.682705 1.174782 H -0.913761 -2.878143 2.310730 H -0.456148 -2.102123 0.703237 Methylamine-30water-NPT-pos-1_03229 FINAL SINGLE POINT ENERGY -95.741695983381 Magnitude (Debye) : 1.02044 N 1.057246 -2.094475 2.237936 H 1.760578 -1.696141 1.624797 H 0.869245 -1.468024 3.009647 C -0.085251 -2.697309 1.550500 H 0.154412 -3.678864 1.157319 H -0.911980 -2.855351 2.308441 H -0.428962 -2.088321 0.716266 Methylamine-30water-NPT-pos-1_03230 FINAL SINGLE POINT ENERGY -95.742101728150 Magnitude (Debye) : 1.05038 N 1.063204 -2.099188 2.237558 H 1.776191 -1.691020 1.637554 H 0.873037 -1.470137 3.005862 C -0.081038 -2.695727 1.551719 H 0.156111 -3.677116 1.139281 H -0.901883 -2.828549 2.296359 H -0.405738 -2.073323 0.731962 Methylamine-30water-NPT-pos-1_03231 FINAL SINGLE POINT ENERGY -95.742225594287 Magnitude (Debye) : 1.08220 N 1.069625 -2.103836 2.237312 H 1.787846 -1.688501 1.649786 H 0.872184 -1.474797 2.999044 C -0.077183 -2.694134 1.553735 H 0.160348 -3.675832 1.122119 H -0.886155 -2.799603 2.277375 H -0.387713 -2.055800 0.747416 Methylamine-30water-NPT-pos-1_03232 FINAL SINGLE POINT ENERGY -95.741535530131 Magnitude (Debye) : 1.11215 N 1.076600 -2.108478 2.237255 H 1.795323 -1.688678 1.660507 H 0.866492 -1.481056 2.990683 C -0.073196 -2.692567 1.556087 H 0.166051 -3.673074 1.107254 H -0.869854 -2.770736 2.256680 H -0.375421 -2.035123 0.760455 Methylamine-30water-NPT-pos-1_03233 FINAL SINGLE POINT ENERGY -95.740431495136 Magnitude (Debye) : 1.13783 N 1.084120 -2.113244 2.237442 H 1.799401 -1.690954 1.668272 H 0.856006 -1.487522 2.982647 C -0.068538 -2.690954 1.558130 H 0.172156 -3.667324 1.095756 H -0.859334 -2.744092 2.240618 H -0.368563 -2.011839 0.770297 Methylamine-30water-NPT-pos-1_03234 FINAL SINGLE POINT ENERGY -95.740016895002 Magnitude (Debye) : 1.15981 N 1.092087 -2.118264 2.237965 H 1.801463 -1.694217 1.671527 H 0.841186 -1.492970 2.976305 C -0.062844 -2.689111 1.559279 H 0.177770 -3.658003 1.088105 H -0.859484 -2.721276 2.234112 H -0.366147 -1.987644 0.777562 Methylamine-30water-NPT-pos-1_03235 FINAL SINGLE POINT ENERGY -95.740395221009 Magnitude (Debye) : 1.18178 N 1.100360 -2.123600 2.238958 H 1.802779 -1.697211 1.669122 H 0.823083 -1.496868 2.971801 C -0.056176 -2.686768 1.559284 H 0.182281 -3.645703 1.084079 H -0.870524 -2.703230 2.237906 H -0.366815 -1.964832 0.783698 Methylamine-30water-NPT-pos-1_03236 FINAL SINGLE POINT ENERGY -95.740468027682 Magnitude (Debye) : 1.20890 N 1.108804 -2.129199 2.240564 H 1.803770 -1.698987 1.660823 H 0.803383 -1.499494 2.967973 C -0.049032 -2.683611 1.558308 H 0.185407 -3.632135 1.082778 H -0.887624 -2.690470 2.248395 H -0.369160 -1.945591 0.790244 Methylamine-30water-NPT-pos-1_03237 FINAL SINGLE POINT ENERGY -95.739739089910 Magnitude (Debye) : 1.24555 N 1.117340 -2.134916 2.242867 H 1.803704 -1.699198 1.647557 H 0.784186 -1.501559 2.962992 C -0.042092 -2.679350 1.556752 H 0.187160 -3.619720 1.082823 H -0.903820 -2.683314 2.260205 H -0.371945 -1.931433 0.798262 Methylamine-30water-NPT-pos-1_03238 FINAL SINGLE POINT ENERGY -95.738886950612 Magnitude (Debye) : 1.29352 N 1.125946 -2.140566 2.245851 H 1.801054 -1.698086 1.631210 H 0.767607 -1.503645 2.955275 C -0.035940 -2.673820 1.555044 H 0.187713 -3.610804 1.082762 H -0.913085 -2.681888 2.268739 H -0.374238 -1.922871 0.808000 Methylamine-30water-NPT-pos-1_03239 FINAL SINGLE POINT ENERGY -95.738783777193 Magnitude (Debye) : 1.35135 N 1.134631 -2.145995 2.249392 H 1.794290 -1.696183 1.614063 H 0.755356 -1.505773 2.944195 C -0.030929 -2.667075 1.553518 H 0.187205 -3.606698 1.081574 H -0.911759 -2.686080 2.271303 H -0.375506 -1.919290 0.818775 Methylamine-30water-NPT-pos-1_03240 FINAL SINGLE POINT ENERGY -95.739560205747 Magnitude (Debye) : 1.41479 N 1.143387 -2.151123 2.253276 H 1.782601 -1.693962 1.598180 H 0.748461 -1.507251 2.930355 C -0.027141 -2.659424 1.552375 H 0.185618 -3.607022 1.079005 H -0.898859 -2.695541 2.267317 H -0.375662 -1.919024 0.829051 Methylamine-30water-NPT-pos-1_03241 FINAL SINGLE POINT ENERGY -95.740564879508 Magnitude (Debye) : 1.47795 N 1.152167 -2.155955 2.257244 H 1.766295 -1.691597 1.584934 H 0.747201 -1.506824 2.915423 C -0.024396 -2.651383 1.551658 H 0.182835 -3.609825 1.075487 H -0.876049 -2.709739 2.258254 H -0.375010 -1.919681 0.836762 Methylamine-30water-NPT-pos-1_03242 FINAL SINGLE POINT ENERGY -95.741046432513 Magnitude (Debye) : 1.53466 N 1.160865 -2.160554 2.261040 H 1.746845 -1.688873 1.574780 H 0.751285 -1.503102 2.901611 C -0.022297 -2.643536 1.551253 H 0.178831 -3.612389 1.071733 H -0.847500 -2.728073 2.247505 H -0.374042 -1.918803 0.839964 Methylamine-30water-NPT-pos-1_03243 FINAL SINGLE POINT ENERGY -95.740899250373 Magnitude (Debye) : 1.57965 N 1.169324 -2.164989 2.264469 H 1.726593 -1.685263 1.567285 H 0.760223 -1.495197 2.890928 C -0.020320 -2.636372 1.550892 H 0.173854 -3.612193 1.068267 H -0.819268 -2.749993 2.239869 H -0.373125 -1.914708 0.837684 Methylamine-30water-NPT-pos-1_03244 FINAL SINGLE POINT ENERGY -95.740825306126 Magnitude (Debye) : 1.60993 N 1.177353 -2.169275 2.267420 H 1.708201 -1.680163 1.561461 H 0.773707 -1.483325 2.884510 C -0.017993 -2.630158 1.550236 H 0.168492 -3.607632 1.065132 H -0.797505 -2.774988 2.240065 H -0.372250 -1.907128 0.830575 Methylamine-30water-NPT-pos-1_03245 FINAL SINGLE POINT ENERGY -95.741319068447 Magnitude (Debye) : 1.62563 N 1.184765 -2.173319 2.269844 H 1.693983 -1.673273 1.556364 H 0.791745 -1.469015 2.882376 C -0.015119 -2.624937 1.549072 H 0.163613 -3.598352 1.061827 H -0.785626 -2.802221 2.250285 H -0.371047 -1.897187 0.820900 Methylamine-30water-NPT-pos-1_03246 FINAL SINGLE POINT ENERGY -95.741792744839 Magnitude (Debye) : 1.62994 N 1.191436 -2.176932 2.271698 H 1.685390 -1.664963 1.551685 H 0.814464 -1.454737 2.883734 C -0.011892 -2.620615 1.547482 H 0.160233 -3.585251 1.057404 H -0.782557 -2.830007 2.268570 H -0.369033 -1.886742 0.811801 Methylamine-30water-NPT-pos-1_03247 FINAL SINGLE POINT ENERGY -95.741537724072 Magnitude (Debye) : 1.62754 N 1.197332 -2.179880 2.272904 H 1.682880 -1.656364 1.547948 H 0.841752 -1.443154 2.887565 C -0.008758 -2.617060 1.545827 H 0.159343 -3.570198 1.050687 H -0.783945 -2.855853 2.289818 H -0.365891 -1.877561 0.806312 Methylamine-30water-NPT-pos-1_03248 FINAL SINGLE POINT ENERGY -95.740828714597 Magnitude (Debye) : 1.62206 N 1.202512 -2.181974 2.273343 H 1.686167 -1.649096 1.546206 H 0.872995 -1.436366 2.893161 C -0.006163 -2.614152 1.544563 H 0.161759 -3.555444 1.040572 H -0.784863 -2.877154 2.308319 H -0.361653 -1.870708 0.806587 Methylamine-30water-NPT-pos-1_03249 FINAL SINGLE POINT ENERGY -95.740550679752 Magnitude (Debye) : 1.61429 N 1.207097 -2.183125 2.272880 H 1.694609 -1.644764 1.547451 H 0.907017 -1.435417 2.900425 C -0.004381 -2.611823 1.544092 H 0.167976 -3.542805 1.026412 H -0.781686 -2.891929 2.319679 H -0.356771 -1.866248 0.813484 Methylamine-30water-NPT-pos-1_03250 FINAL SINGLE POINT ENERGY -95.741180200169 Magnitude (Debye) : 1.60221 N 1.211225 -2.183381 2.271398 H 1.707548 -1.644498 1.552106 H 0.942208 -1.440156 2.909892 C -0.003456 -2.610084 1.544668 H 0.178057 -3.532927 1.008357 H -0.772753 -2.899228 2.321615 H -0.352109 -1.863221 0.826497 Methylamine-30water-NPT-pos-1_03251 FINAL SINGLE POINT ENERGY -95.742384104537 Magnitude (Debye) : 1.58220 N 1.215023 -2.182909 2.268833 H 1.724498 -1.648687 1.559788 H 0.976785 -1.449487 2.922476 C -0.003198 -2.609026 1.546351 H 0.191584 -3.525027 0.987475 H -0.758475 -2.899302 2.314190 H -0.348829 -1.859860 0.843971 Methylamine-30water-NPT-pos-1_03252 FINAL SINGLE POINT ENERGY -95.743324151977 Magnitude (Debye) : 1.55025 N 1.218579 -2.181942 2.265217 H 1.745196 -1.656950 1.569359 H 1.009114 -1.461972 2.938958 C -0.003209 -2.608747 1.548977 H 0.207707 -3.517302 0.965527 H -0.741335 -2.893650 2.299899 H -0.348149 -1.854080 0.863613 Methylamine-30water-NPT-pos-1_03253 FINAL SINGLE POINT ENERGY -95.743395502590 Magnitude (Debye) : 1.50306 N 1.221933 -2.180704 2.260695 H 1.769488 -1.668347 1.579257 H 1.037993 -1.476569 2.959349 C -0.002931 -2.609240 1.552148 H 0.225282 -3.507693 0.944500 H -0.725723 -2.884923 2.283517 H -0.350980 -1.844229 0.883252 Methylamine-30water-NPT-pos-1_03254 FINAL SINGLE POINT ENERGY -95.742891136309 Magnitude (Debye) : 1.43941 N 1.225097 -2.179344 2.255519 H 1.797070 -1.681764 1.588013 H 1.062755 -1.493081 2.982445 C -0.001766 -2.610307 1.555277 H 0.243044 -3.494620 0.926109 H -0.717026 -2.876430 2.271107 H -0.357585 -1.829843 0.901581 Methylamine-30water-NPT-pos-1_03255 FINAL SINGLE POINT ENERGY -95.742772330951 Magnitude (Debye) : 1.36164 N 1.228082 -2.177921 2.249985 H 1.827144 -1.696349 1.594796 H 1.083190 -1.511998 3.005959 C 0.000713 -2.611577 1.557805 H 0.259791 -3.477453 0.911421 H -0.719325 -2.871062 2.267554 H -0.367461 -1.811982 0.918483 Methylamine-30water-NPT-pos-1_03256 FINAL SINGLE POINT ENERGY -95.743097758675 Magnitude (Debye) : 1.27587 N 1.230937 -2.176434 2.244366 H 1.858221 -1.711751 1.599668 H 1.099375 -1.533901 3.027196 C 0.004526 -2.612625 1.559474 H 0.274540 -3.456727 0.900633 H -0.732587 -2.870115 2.273684 H -0.379518 -1.792907 0.934765 Methylamine-30water-NPT-pos-1_03257 FINAL SINGLE POINT ENERGY -95.742853792864 Magnitude (Debye) : 1.19022 N 1.233750 -2.174883 2.238859 H 1.888260 -1.728027 1.603422 H 1.111511 -1.558826 3.043924 C 0.009255 -2.613057 1.560435 H 0.286645 -3.434116 0.893003 H -0.752131 -2.873101 2.285818 H -0.392422 -1.775312 0.951551 Methylamine-30water-NPT-pos-1_03258 FINAL SINGLE POINT ENERGY -95.741607709747 Magnitude (Debye) : 1.11200 N 1.236626 -2.173313 2.233565 H 1.915148 -1.745321 1.607090 H 1.119853 -1.585914 3.055078 C 0.014265 -2.612538 1.561081 H 0.295847 -3.412112 0.886976 H -0.771110 -2.878648 2.298290 H -0.404927 -1.761527 0.969695 Methylamine-30water-NPT-pos-1_03259 FINAL SINGLE POINT ENERGY -95.740097968894 Magnitude (Debye) : 1.04545 N 1.239651 -2.171832 2.228504 H 1.937290 -1.763531 1.611410 H 1.124676 -1.613420 3.061104 C 0.018969 -2.610817 1.561824 H 0.302173 -3.393388 0.880631 H -0.783378 -2.885463 2.306194 H -0.416118 -1.752955 0.989436 Methylamine-30water-NPT-pos-1_03260 FINAL SINGLE POINT ENERGY -95.739297282095 Magnitude (Debye) : 0.99148 N 1.242856 -2.170614 2.223646 H 1.954066 -1.782115 1.616465 H 1.126285 -1.639031 3.063811 C 0.022979 -2.607791 1.562952 H 0.305701 -3.379922 0.872400 H -0.784959 -2.892794 2.306697 H -0.425559 -1.749788 1.010271 Methylamine-30water-NPT-pos-1_03261 FINAL SINGLE POINT ENERGY -95.739468870446 Magnitude (Debye) : 0.94895 N 1.246204 -2.169858 2.218971 H 1.966009 -1.800067 1.621570 H 1.125061 -1.660447 3.065621 C 0.026163 -2.603556 1.564547 H 0.306324 -3.372239 0.861771 H -0.774424 -2.900560 2.299316 H -0.433356 -1.750967 1.031006 Methylamine-30water-NPT-pos-1_03262 FINAL SINGLE POINT ENERGY -95.740060404567 Magnitude (Debye) : 0.91630 N 1.249591 -2.169739 2.214533 H 1.974612 -1.816062 1.625444 H 1.121533 -1.676041 3.068367 C 0.028648 -2.598392 1.566461 H 0.303709 -3.369231 0.849508 H -0.752904 -2.909382 2.285855 H -0.440124 -1.754378 1.049950 Methylamine-30water-NPT-pos-1_03263 FINAL SINGLE POINT ENERGY -95.740269588829 Magnitude (Debye) : 0.89221 N 1.252886 -2.170351 2.210491 H 1.981730 -1.828760 1.626693 H 1.116446 -1.685301 3.072256 C 0.030781 -2.592667 1.568336 H 0.297507 -3.368670 0.837231 H -0.723975 -2.920606 2.270228 H -0.446801 -1.757354 1.065289 Methylamine-30water-NPT-pos-1_03264 FINAL SINGLE POINT ENERGY -95.739987709561 Magnitude (Debye) : 0.87561 N 1.255986 -2.171691 2.207061 H 1.988679 -1.837186 1.624470 H 1.110742 -1.688733 3.075732 C 0.033028 -2.586696 1.569666 H 0.287642 -3.368040 0.826651 H -0.693064 -2.936156 2.257845 H -0.454306 -1.757485 1.075638 Methylamine-30water-NPT-pos-1_03265 FINAL SINGLE POINT ENERGY -95.740075928475 Magnitude (Debye) : 0.86634 N 1.258879 -2.173669 2.204422 H 1.995520 -1.841008 1.618976 H 1.105403 -1.687324 3.076347 C 0.035790 -2.580658 1.569936 H 0.274510 -3.365272 0.818914 H -0.665751 -2.957894 2.253982 H -0.463121 -1.753509 1.080620 Methylamine-30water-NPT-pos-1_03266 FINAL SINGLE POINT ENERGY -95.741123783663 Magnitude (Debye) : 0.86650 N 1.261653 -2.176162 2.202626 H 2.001023 -1.840532 1.611432 H 1.101241 -1.681932 3.071954 C 0.039160 -2.574627 1.568845 H 0.258989 -3.359196 0.814262 H -0.645103 -2.986289 2.261182 H -0.473038 -1.745791 1.081160 Methylamine-30water-NPT-pos-1_03267 FINAL SINGLE POINT ENERGY -95.742364541134 Magnitude (Debye) : 0.88075 N 1.264461 -2.179050 2.201583 H 2.003356 -1.836438 1.603518 H 1.098704 -1.672894 3.061574 C 0.042822 -2.568679 1.566459 H 0.242330 -3.349700 0.811967 H -0.630155 -3.019264 2.277600 H -0.483231 -1.736053 1.079252 Methylamine-30water-NPT-pos-1_03268 FINAL SINGLE POINT ENERGY -95.742754208521 Magnitude (Debye) : 0.91411 N 1.267451 -2.182252 2.201101 H 2.001000 -1.829436 1.596642 H 1.097803 -1.659905 3.045684 C 0.046207 -2.562934 1.563162 H 0.225969 -3.337670 0.810484 H -0.617255 -3.052610 2.298109 H -0.492605 -1.726548 1.077356 Methylamine-30water-NPT-pos-1_03269 FINAL SINGLE POINT ENERGY -95.742329622467 Magnitude (Debye) : 0.96869 N 1.270730 -2.185739 2.200956 H 1.993409 -1.820019 1.591416 H 1.098143 -1.642178 3.025928 C 0.048768 -2.557537 1.559470 H 0.211333 -3.324684 0.807796 H -0.602652 -3.081626 2.316943 H -0.500190 -1.719202 1.077730 Methylamine-30water-NPT-pos-1_03270 FINAL SINGLE POINT ENERGY -95.741967716474 Magnitude (Debye) : 1.04222 N 1.274331 -2.189509 2.200967 H 1.981220 -1.808363 1.587442 H 1.099087 -1.618886 3.004314 C 0.050140 -2.552627 1.555865 H 0.199642 -3.312451 0.801949 H -0.584080 -3.102556 2.329608 H -0.505444 -1.715042 1.081975 Methylamine-30water-NPT-pos-1_03271 FINAL SINGLE POINT ENERGY -95.742334754752 Magnitude (Debye) : 1.12957 N 1.278219 -2.193535 2.201052 H 1.966013 -1.794398 1.583473 H 1.099990 -1.589838 2.982189 C 0.050201 -2.548355 1.552694 H 0.191747 -3.302112 0.791700 H -0.561131 -3.113279 2.333620 H -0.508399 -1.713971 1.090815 Methylamine-30water-NPT-pos-1_03272 FINAL SINGLE POINT ENERGY -95.743263810238 Magnitude (Debye) : 1.22460 N 1.282316 -2.197700 2.201245 H 1.949705 -1.778055 1.577908 H 1.100415 -1.556066 2.959613 C 0.049062 -2.544902 1.550113 H 0.188056 -3.293716 0.777005 H -0.535140 -3.113549 2.328656 H -0.509685 -1.714786 1.104065 Methylamine-30water-NPT-pos-1_03273 FINAL SINGLE POINT ENERGY -95.743901072207 Magnitude (Debye) : 1.32104 N 1.286553 -2.201770 2.201629 H 1.933799 -1.759673 1.569489 H 1.100194 -1.519914 2.935566 C 0.047040 -2.542446 1.548061 H 0.188518 -3.286192 0.759060 H -0.508993 -3.105094 2.316611 H -0.510387 -1.715443 1.120771 Methylamine-30water-NPT-pos-1_03274 FINAL SINGLE POINT ENERGY -95.743433736801 Magnitude (Debye) : 1.41287 N 1.290907 -2.205407 2.202238 H 1.918867 -1.740356 1.557882 H 1.099339 -1.484500 2.908803 C 0.044610 -2.541088 1.546262 H 0.192694 -3.277833 0.739873 H -0.486865 -3.091591 2.301538 H -0.511720 -1.713579 1.139532 Methylamine-30water-NPT-pos-1_03275 FINAL SINGLE POINT ENERGY -95.742085755200 Magnitude (Debye) : 1.49498 N 1.295401 -2.208235 2.202995 H 1.904626 -1.722008 1.543761 H 1.097891 -1.452872 2.878738 C 0.042311 -2.540766 1.544292 H 0.199849 -3.266963 0.721613 H -0.473572 -3.078123 2.289014 H -0.514540 -1.707309 1.158965 Methylamine-30water-NPT-pos-1_03276 FINAL SINGLE POINT ENERGY -95.741153060846 Magnitude (Debye) : 1.56429 N 1.300053 -2.209912 2.203697 H 1.890482 -1.706960 1.528374 H 1.095800 -1.427206 2.845929 C 0.040592 -2.541269 1.541743 H 0.209062 -3.252503 0.706036 H -0.473069 -3.069566 2.284120 H -0.518887 -1.696008 1.178155 Methylamine-30water-NPT-pos-1_03277 FINAL SINGLE POINT ENERGY -95.741291800322 Magnitude (Debye) : 1.62053 N 1.304834 -2.210207 2.204068 H 1.876136 -1.697395 1.512922 H 1.092868 -1.408320 2.812110 C 0.039623 -2.542360 1.538486 H 0.219358 -3.234301 0.694082 H -0.486412 -3.068258 2.288421 H -0.523850 -1.680681 1.196825 Methylamine-30water-NPT-pos-1_03278 FINAL SINGLE POINT ENERGY -95.741495611540 Magnitude (Debye) : 1.66559 N 1.309645 -2.209058 2.203827 H 1.861944 -1.694832 1.498079 H 1.088776 -1.395548 2.779916 C 0.039229 -2.543886 1.534829 H 0.229838 -3.213238 0.685664 H -0.510833 -3.072984 2.298600 H -0.527868 -1.663649 1.215160 Methylamine-30water-NPT-pos-1_03279 FINAL SINGLE POINT ENERGY -95.740744109154 Magnitude (Debye) : 1.70125 N 1.314328 -2.206570 2.202750 H 1.848967 -1.699817 1.483795 H 1.083188 -1.387026 2.752321 C 0.039025 -2.545747 1.531382 H 0.239799 -3.191088 0.679647 H -0.541056 -3.080380 2.308446 H -0.529269 -1.647736 1.233429 Methylamine-30water-NPT-pos-1_03280 FINAL SINGLE POINT ENERGY -95.739367590783 Magnitude (Debye) : 1.72765 N 1.318680 -2.202969 2.200713 H 1.838753 -1.711858 1.469365 H 1.075970 -1.380452 2.731872 C 0.038610 -2.547818 1.528797 H 0.248784 -3.170097 0.674160 H -0.571466 -3.087068 2.311975 H -0.526792 -1.635392 1.251652 Methylamine-30water-NPT-pos-1_03281 FINAL SINGLE POINT ENERGY -95.738428858759 Magnitude (Debye) : 1.74353 N 1.322471 -2.198512 2.197718 H 1.832947 -1.729621 1.453762 H 1.067467 -1.374109 2.719899 C 0.037708 -2.549953 1.527572 H 0.256507 -3.152335 0.667281 H -0.597560 -3.090842 2.305267 H -0.519929 -1.628046 1.269444 Methylamine-30water-NPT-pos-1_03282 FINAL SINGLE POINT ENERGY -95.738518721018 Magnitude (Debye) : 1.74747 N 1.325476 -2.193404 2.193880 H 1.832783 -1.751358 1.436226 H 1.058696 -1.367639 2.716071 C 0.036230 -2.552049 1.527940 H 0.262682 -3.139033 0.657936 H -0.616528 -3.090990 2.286984 H -0.509072 -1.625768 1.286005 Methylamine-30water-NPT-pos-1_03283 FINAL SINGLE POINT ENERGY -95.739161872966 Magnitude (Debye) : 1.73861 N 1.327521 -2.187773 2.189375 H 1.838600 -1.775422 1.416920 H 1.051270 -1.361990 2.718575 C 0.034299 -2.554085 1.529823 H 0.266883 -3.130230 0.646488 H -0.627479 -3.088290 2.258347 H -0.495473 -1.627238 1.300206 Methylamine-30water-NPT-pos-1_03284 FINAL SINGLE POINT ENERGY -95.739258725279 Magnitude (Debye) : 1.71654 N 1.328524 -2.181706 2.184361 H 1.849615 -1.800577 1.397287 H 1.047017 -1.358631 2.724801 C 0.032237 -2.556090 1.532841 H 0.268573 -3.124948 0.634610 H -0.631586 -3.084969 2.222989 H -0.481017 -1.630055 1.310769 Methylamine-30water-NPT-pos-1_03285 FINAL SINGLE POINT ENERGY -95.738226716377 Magnitude (Debye) : 1.68103 N 1.328508 -2.175304 2.178928 H 1.864114 -1.825955 1.379777 H 1.047495 -1.358601 2.732160 C 0.030528 -2.558046 1.536385 H 0.267307 -3.121729 0.624522 H -0.632080 -3.084526 2.186545 H -0.467785 -1.631471 1.316517 Methylamine-30water-NPT-pos-1_03286 FINAL SINGLE POINT ENERGY -95.736812616373 Magnitude (Debye) : 1.63251 N 1.327578 -2.168731 2.173101 H 1.880007 -1.850803 1.367041 H 1.053622 -1.361898 2.738737 C 0.029689 -2.559796 1.539760 H 0.262960 -3.119221 0.618097 H -0.633475 -3.091000 2.155458 H -0.457508 -1.629486 1.316709 Methylamine-30water-NPT-pos-1_03287 FINAL SINGLE POINT ENERGY -95.736408280534 Magnitude (Debye) : 1.57310 N 1.325882 -2.162239 2.166876 H 1.895472 -1.874286 1.361031 H 1.065542 -1.367313 2.743659 C 0.030063 -2.561094 1.542413 H 0.255861 -3.116590 0.616241 H -0.639433 -3.107233 2.134683 H -0.451141 -1.623841 1.311338 Methylamine-30water-NPT-pos-1_03288 FINAL SINGLE POINT ENERGY -95.737132888236 Magnitude (Debye) : 1.50733 N 1.323570 -2.156147 2.160269 H 1.909462 -1.895458 1.362347 H 1.082695 -1.372705 2.747125 C 0.031592 -2.561744 1.544134 H 0.246788 -3.113709 0.618660 H -0.650174 -3.132802 2.125451 H -0.448790 -1.616245 1.301231 Methylamine-30water-NPT-pos-1_03289 FINAL SINGLE POINT ENERGY -95.737776401926 Magnitude (Debye) : 1.44146 N 1.320750 -2.150781 2.153345 H 1.921977 -1.913343 1.369989 H 1.104062 -1.375672 2.750039 C 0.033825 -2.561694 1.545062 H 0.236852 -3.111130 0.623973 H -0.662068 -3.163680 2.125297 H -0.450003 -1.609652 1.287856 Methylamine-30water-NPT-pos-1_03290 FINAL SINGLE POINT ENERGY -95.737708270718 Magnitude (Debye) : 1.38136 N 1.317466 -2.146386 2.146257 H 1.934016 -1.927089 1.381543 H 1.128486 -1.374512 2.753294 C 0.036146 -2.560994 1.545505 H 0.227320 -3.109863 0.630104 H -0.669897 -3.194120 2.130223 H -0.454166 -1.607106 1.272946 Methylamine-30water-NPT-pos-1_03291 FINAL SINGLE POINT ENERGY -95.737507950427 Magnitude (Debye) : 1.33038 N 1.313719 -2.143059 2.139252 H 1.947119 -1.936148 1.393894 H 1.154904 -1.369058 2.757019 C 0.038022 -2.559729 1.545748 H 0.219398 -3.111002 0.634944 H -0.669290 -3.218861 2.136720 H -0.460824 -1.610778 1.258139 Methylamine-30water-NPT-pos-1_03292 FINAL SINGLE POINT ENERGY -95.737999217006 Magnitude (Debye) : 1.28861 N 1.309545 -2.140734 2.132620 H 1.962468 -1.940470 1.404381 H 1.182327 -1.360826 2.760305 C 0.039115 -2.558026 1.545954 H 0.214036 -3.115276 0.637101 H -0.657833 -3.234320 2.142616 H -0.469855 -1.621456 1.244701 Methylamine-30water-NPT-pos-1_03293 FINAL SINGLE POINT ENERGY -95.739310510722 Magnitude (Debye) : 1.25393 N 1.305099 -2.139222 2.126588 H 1.979909 -1.940625 1.411841 H 1.209677 -1.352315 2.761620 C 0.039319 -2.556072 1.546120 H 0.211799 -3.122685 0.636443 H -0.635244 -3.238958 2.147226 H -0.481532 -1.638425 1.233373 Methylamine-30water-NPT-pos-1_03294 FINAL SINGLE POINT ENERGY -95.740789601629 Magnitude (Debye) : 1.22409 N 1.300687 -2.138281 2.121249 H 1.997632 -1.937726 1.416798 H 1.235664 -1.345929 2.759586 C 0.038740 -2.554084 1.546080 H 0.212839 -3.132449 0.634096 H -0.603258 -3.233366 2.151320 H -0.496477 -1.659663 1.224319 Methylamine-30water-NPT-pos-1_03295 FINAL SINGLE POINT ENERGY -95.741611061133 Magnitude (Debye) : 1.19830 N 1.296704 -2.137681 2.116553 H 2.012833 -1.933157 1.420647 H 1.258828 -1.343102 2.753646 C 0.037674 -2.552247 1.545538 H 0.216947 -3.143276 0.631926 H -0.565455 -3.220271 2.157101 H -0.515477 -1.682347 1.217214 Methylamine-30water-NPT-pos-1_03296 FINAL SINGLE POINT ENERGY -95.741589832770 Magnitude (Debye) : 1.17723 N 1.293530 -2.137259 2.112367 H 2.022893 -1.928241 1.424573 H 1.277701 -1.343853 2.744392 C 0.036540 -2.550627 1.544126 H 0.223635 -3.153804 0.631843 H -0.526786 -3.204227 2.168005 H -0.539119 -1.703663 1.211510 Methylamine-30water-NPT-pos-1_03297 FINAL SINGLE POINT ENERGY -95.741480163623 Magnitude (Debye) : 1.16204 N 1.291442 -2.136943 2.108527 H 2.026346 -1.923981 1.428821 H 1.291011 -1.346810 2.733505 C 0.035737 -2.549173 1.541502 H 0.232230 -3.163011 0.635230 H -0.492348 -3.190374 2.187724 H -0.567310 -1.721728 1.206814 Methylamine-30water-NPT-pos-1_03298 FINAL SINGLE POINT ENERGY -95.742006276659 Magnitude (Debye) : 1.15406 N 1.290554 -2.136727 2.104887 H 2.023351 -1.920883 1.432464 H 1.297840 -1.349691 2.723298 C 0.035455 -2.547820 1.537524 H 0.241956 -3.170466 0.642617 H -0.465437 -3.182077 2.218099 H -0.598904 -1.736179 1.203183 Methylamine-30water-NPT-pos-1_03299 FINAL SINGLE POINT ENERGY -95.742639598418 Magnitude (Debye) : 1.15480 N 1.290811 -2.136621 2.101364 H 2.015627 -1.918880 1.433591 H 1.297708 -1.350259 2.715911 C 0.035565 -2.546627 1.532419 H 0.252034 -3.176453 0.653560 H -0.446275 -3.179057 2.257088 H -0.631728 -1.748061 1.201141 Methylamine-30water-NPT-pos-1_03300 FINAL SINGLE POINT ENERGY -95.742359120760 Magnitude (Debye) : 1.16477 N 1.292030 -2.136591 2.097974 H 2.005858 -1.917386 1.429877 H 1.290593 -1.347419 2.712398 C 0.035713 -2.545776 1.526774 H 0.261779 -3.181941 0.666709 H -0.432795 -3.178068 2.299056 H -0.663024 -1.759142 1.201395 Methylamine-30water-NPT-pos-1_03301 FINAL SINGLE POINT ENERGY -95.741123717154 Magnitude (Debye) : 1.18187 N 1.293985 -2.136523 2.094820 H 1.996601 -1.915520 1.419538 H 1.276963 -1.341829 2.712230 C 0.035519 -2.545462 1.521344 H 0.270647 -3.188381 0.680102 H -0.422473 -3.175256 2.337203 H -0.690096 -1.771077 1.204459 Methylamine-30water-NPT-pos-1_03302 FINAL SINGLE POINT ENERGY -95.739775583973 Magnitude (Debye) : 1.20185 N 1.296503 -2.136228 2.092000 H 1.989081 -1.912459 1.402371 H 1.257802 -1.335546 2.713576 C 0.034720 -2.545838 1.516834 H 0.278189 -3.197257 0.691744 H -0.413527 -3.167923 2.365853 H -0.710882 -1.784786 1.210380 Methylamine-30water-NPT-pos-1_03303 FINAL SINGLE POINT ENERGY -95.739057857051 Magnitude (Debye) : 1.22114 N 1.299503 -2.135502 2.089516 H 1.982665 -1.907690 1.380202 H 1.234556 -1.330967 2.714147 C 0.033231 -2.547036 1.513754 H 0.283926 -3.209506 0.700301 H -0.405205 -3.155089 2.381566 H -0.724334 -1.800137 1.218613 Methylamine-30water-NPT-pos-1_03304 FINAL SINGLE POINT ENERGY -95.739074684136 Magnitude (Debye) : 1.23929 N 1.302965 -2.134183 2.087240 H 1.975452 -1.901008 1.356335 H 1.208960 -1.329779 2.712068 C 0.031167 -2.549200 1.512341 H 0.287235 -3.225054 0.705599 H -0.397707 -3.137465 2.383480 H -0.730578 -1.815882 1.228033 Methylamine-30water-NPT-pos-1_03305 FINAL SINGLE POINT ENERGY -95.739346254244 Magnitude (Debye) : 1.25886 N 1.306862 -2.132219 2.084954 H 1.965447 -1.892343 1.334346 H 1.182780 -1.332334 2.706454 C 0.028821 -2.552480 1.512540 H 0.287371 -3.242774 0.708580 H -0.392091 -3.117317 2.373434 H -0.730819 -1.829843 1.237050 Methylamine-30water-NPT-pos-1_03306 FINAL SINGLE POINT ENERGY -95.739294838149 Magnitude (Debye) : 1.28294 N 1.311107 -2.129681 2.082425 H 1.951544 -1.881569 1.316954 H 1.157548 -1.337540 2.697594 C 0.026623 -2.556975 1.514028 H 0.283636 -3.260887 0.710782 H -0.390231 -3.098302 2.355986 H -0.726922 -1.839401 1.243857 Methylamine-30water-NPT-pos-1_03307 FINAL SINGLE POINT ENERGY -95.738976048140 Magnitude (Debye) : 1.31255 N 1.315530 -2.126755 2.079459 H 1.933958 -1.868386 1.305303 H 1.134384 -1.343210 2.686781 C 0.025045 -2.562644 1.516278 H 0.275621 -3.277566 0.713654 H -0.394631 -3.084964 2.337862 H -0.720651 -1.842295 1.246813 Methylamine-30water-NPT-pos-1_03308 FINAL SINGLE POINT ENERGY -95.739330629517 Magnitude (Debye) : 1.34627 N 1.319874 -2.123687 2.075962 H 1.914198 -1.852272 1.298716 H 1.113970 -1.346823 2.675784 C 0.024458 -2.569286 1.518720 H 0.263369 -3.291464 0.718036 H -0.407678 -3.081396 2.325986 H -0.712831 -1.837546 1.244900 Methylamine-30water-NPT-pos-1_03309 FINAL SINGLE POINT ENERGY -95.740935464036 Magnitude (Debye) : 1.38190 N 1.323822 -2.120716 2.071972 H 1.894636 -1.832531 1.294959 H 1.096716 -1.346541 2.666128 C 0.024968 -2.576643 1.521016 H 0.247430 -3.302053 0.723924 H -0.430137 -3.089161 2.324132 H -0.702952 -1.826040 1.238054 Methylamine-30water-NPT-pos-1_03310 FINAL SINGLE POINT ENERGY -95.742838175680 Magnitude (Debye) : 1.41786 N 1.327051 -2.118012 2.067657 H 1.877699 -1.808524 1.291148 H 1.083029 -1.342016 2.658493 C 0.026337 -2.584524 1.523247 H 0.228801 -3.309737 0.730490 H -0.459946 -3.106053 2.330771 H -0.689536 -1.810344 1.227171 Methylamine-30water-NPT-pos-1_03311 FINAL SINGLE POINT ENERGY -95.743744753991 Magnitude (Debye) : 1.45320 N 1.329318 -2.115632 2.063217 H 1.864811 -1.780129 1.285186 H 1.073433 -1.334507 2.652598 C 0.028092 -2.592811 1.525795 H 0.208775 -3.315693 0.736326 H -0.492751 -3.127174 2.340579 H -0.670993 -1.793869 1.213767 Methylamine-30water-NPT-pos-1_03312 FINAL SINGLE POINT ENERGY -95.743452247159 Magnitude (Debye) : 1.48685 N 1.330537 -2.113518 2.058768 H 1.855690 -1.748242 1.276938 H 1.068456 -1.326252 2.647624 C 0.029738 -2.601403 1.529072 H 0.188749 -3.321438 0.739898 H -0.523652 -3.147189 2.347758 H -0.646418 -1.779866 1.199514 Methylamine-30water-NPT-pos-1_03313 FINAL SINGLE POINT ENERGY -95.742655990334 Magnitude (Debye) : 1.51760 N 1.330784 -2.111540 2.054290 H 1.848561 -1.714882 1.268194 H 1.068355 -1.319548 2.642832 C 0.030911 -2.610194 1.533315 H 0.170029 -3.328219 0.740157 H -0.548647 -3.161895 2.348238 H -0.616027 -1.770679 1.185838 Methylamine-30water-NPT-pos-1_03314 FINAL SINGLE POINT ENERGY -95.742028274522 Magnitude (Debye) : 1.54464 N 1.330252 -2.109574 2.049676 H 1.841118 -1.682740 1.261483 H 1.072904 -1.316003 2.638055 C 0.031448 -2.619107 1.538516 H 0.153715 -3.336506 0.737053 H -0.565282 -3.168813 2.340356 H -0.581231 -1.767343 1.173665 Methylamine-30water-NPT-pos-1_03315 FINAL SINGLE POINT ENERGY -95.741611571172 Magnitude (Debye) : 1.56755 N 1.329175 -2.107567 2.044810 H 1.831499 -1.654458 1.258719 H 1.081329 -1.316165 2.633918 C 0.031393 -2.628111 1.544418 H 0.140682 -3.345864 0.731670 H -0.572899 -3.167299 2.324888 H -0.544483 -1.769494 1.163288 Methylamine-30water-NPT-pos-1_03316 FINAL SINGLE POINT ENERGY -95.740787547955 Magnitude (Debye) : 1.58549 N 1.327774 -2.105574 2.039623 H 1.818851 -1.631991 1.260383 H 1.092423 -1.319549 2.631773 C 0.030987 -2.637176 1.550555 H 0.131619 -3.355261 0.725875 H -0.572802 -3.158574 2.304978 H -0.508923 -1.775544 1.154360 Methylamine-30water-NPT-pos-1_03317 FINAL SINGLE POINT ENERGY -95.738961116806 Magnitude (Debye) : 1.59621 N 1.326213 -2.103741 2.034130 H 1.803494 -1.616187 1.265272 H 1.104794 -1.325071 2.633353 C 0.030647 -2.646192 1.556297 H 0.127054 -3.363608 0.721711 H -0.568339 -3.145651 2.285981 H -0.477869 -1.783183 1.146057 Methylamine-30water-NPT-pos-1_03318 FINAL SINGLE POINT ENERGY -95.736628255305 Magnitude (Debye) : 1.59632 N 1.324576 -2.102266 2.028460 H 1.786807 -1.606618 1.270696 H 1.117198 -1.331777 2.640179 C 0.030883 -2.654914 1.560947 H 0.127344 -3.370241 0.720839 H -0.564437 -3.132783 2.274668 H -0.454211 -1.790198 1.137441 Methylamine-30water-NPT-pos-1_03319 FINAL SINGLE POINT ENERGY -95.735461225172 Magnitude (Debye) : 1.58284 N 1.322872 -2.101340 2.022858 H 1.770801 -1.601745 1.273124 H 1.128837 -1.339555 2.652889 C 0.032125 -2.663023 1.563922 H 0.132633 -3.375199 0.724195 H -0.565760 -3.123823 2.276907 H -0.439886 -1.795372 1.127938 Methylamine-30water-NPT-pos-1_03320 FINAL SINGLE POINT ENERGY -95.736277063930 Magnitude (Debye) : 1.55520 N 1.321071 -2.101083 2.017623 H 1.757377 -1.599573 1.269399 H 1.139462 -1.349365 2.670836 C 0.034470 -2.670268 1.565032 H 0.142821 -3.379294 0.731853 H -0.573801 -3.119985 2.294284 H -0.435634 -1.799020 1.117673 Methylamine-30water-NPT-pos-1_03321 FINAL SINGLE POINT ENERGY -95.737814016253 Magnitude (Debye) : 1.51592 N 1.319173 -2.101498 2.012996 H 1.747450 -1.598642 1.258246 H 1.149262 -1.362788 2.692219 C 0.037589 -2.676542 1.564583 H 0.157570 -3.383994 0.743056 H -0.585631 -3.119216 2.322756 H -0.441076 -1.802832 1.107451 Methylamine-30water-NPT-pos-1_03322 FINAL SINGLE POINT ENERGY -95.738684928073 Magnitude (Debye) : 1.46966 N 1.317246 -2.102480 2.009040 H 1.740517 -1.598722 1.241148 H 1.158629 -1.381193 2.714683 C 0.040915 -2.681818 1.563193 H 0.176331 -3.391111 0.756447 H -0.595868 -3.118000 2.355031 H -0.454976 -1.809202 1.098404 Methylamine-30water-NPT-pos-1_03323 FINAL SINGLE POINT ENERGY -95.738932849239 Magnitude (Debye) : 1.42133 N 1.315420 -2.103880 2.005635 H 1.735069 -1.600604 1.221805 H 1.167940 -1.405029 2.736083 C 0.043900 -2.686077 1.561498 H 0.198369 -3.402289 0.770568 H -0.599485 -3.113459 2.383982 H -0.475582 -1.820421 1.091541 Methylamine-30water-NPT-pos-1_03324 FINAL SINGLE POINT ENERGY -95.739470953874 Magnitude (Debye) : 1.37443 N 1.313827 -2.105590 2.002544 H 1.729491 -1.605254 1.204588 H 1.177460 -1.433532 2.755087 C 0.046165 -2.689340 1.559964 H 0.222718 -3.418384 0.784514 H -0.593300 -3.104252 2.404586 H -0.500943 -1.838054 1.087409 Methylamine-30water-NPT-pos-1_03325 FINAL SINGLE POINT ENERGY -95.740775682560 Magnitude (Debye) : 1.33057 N 1.312548 -2.107587 1.999498 H 1.722827 -1.613024 1.193019 H 1.187317 -1.464860 2.771442 C 0.047555 -2.691721 1.558816 H 0.248121 -3.439015 0.798378 H -0.576325 -3.090610 2.414536 H -0.529189 -1.862579 1.085912 Methylamine-30water-NPT-pos-1_03326 FINAL SINGLE POINT ENERGY -95.742297913773 Magnitude (Debye) : 1.28975 N 1.311585 -2.109930 1.996273 H 1.715161 -1.623239 1.188804 H 1.197552 -1.496583 2.785837 C 0.048147 -2.693429 1.558029 H 0.273031 -3.462587 0.813145 H -0.549735 -3.074148 2.414425 H -0.558767 -1.893288 1.086283 Methylamine-30water-NPT-pos-1_03327 FINAL SINGLE POINT ENERGY -95.742837570660 Magnitude (Debye) : 1.25106 N 1.310857 -2.112722 1.992755 H 1.707684 -1.634127 1.191440 H 1.208190 -1.526370 2.799346 C 0.048235 -2.694730 1.557360 H 0.295748 -3.486810 0.830109 H -0.516782 -3.057682 2.407877 H -0.588584 -1.928425 1.087189 Methylamine-30water-NPT-pos-1_03328 FINAL SINGLE POINT ENERGY -95.741804765934 Magnitude (Debye) : 1.21305 N 1.310227 -2.116061 1.988998 H 1.702471 -1.643035 1.198388 H 1.219290 -1.552635 2.812654 C 0.048273 -2.695871 1.556404 H 0.314677 -3.509429 0.850185 H -0.482419 -3.044909 2.401308 H -0.618008 -1.965597 1.086994 Methylamine-30water-NPT-pos-1_03329 FINAL SINGLE POINT ENERGY -95.740305468823 Magnitude (Debye) : 1.17440 N 1.309545 -2.119996 1.985201 H 1.701901 -1.647051 1.206035 H 1.230912 -1.574841 2.825486 C 0.048736 -2.697051 1.554730 H 0.328577 -3.528852 0.873463 H -0.452044 -3.039561 2.402298 H -0.646667 -2.002381 1.084190 Methylamine-30water-NPT-pos-1_03330 FINAL SINGLE POINT ENERGY -95.740020422474 Magnitude (Debye) : 1.13493 N 1.308721 -2.124474 1.981583 H 1.707660 -1.644075 1.211519 H 1.243032 -1.593308 2.836637 C 0.049887 -2.698448 1.552146 H 0.336749 -3.544544 0.899056 H -0.429196 -3.043813 2.415861 H -0.674090 -2.036949 1.077894 Methylamine-30water-NPT-pos-1_03331 FINAL SINGLE POINT ENERGY -95.740640220965 Magnitude (Debye) : 1.09678 N 1.307796 -2.129309 1.978222 H 1.719755 -1.633918 1.214515 H 1.255453 -1.608711 2.844549 C 0.051614 -2.700276 1.548942 H 0.339115 -3.557159 0.925221 H -0.413843 -3.056942 2.440920 H -0.699375 -2.068412 1.068191 Methylamine-30water-NPT-pos-1_03332 FINAL SINGLE POINT ENERGY -95.740481664078 Magnitude (Debye) : 1.06389 N 1.306948 -2.134208 1.974990 H 1.736318 -1.618518 1.217381 H 1.267779 -1.621603 2.848064 C 0.053506 -2.702772 1.545812 H 0.336185 -3.568383 0.949661 H -0.403220 -3.075707 2.470944 H -0.721134 -2.096717 1.056095 Methylamine-30water-NPT-pos-1_03333 FINAL SINGLE POINT ENERGY -95.739134155065 Magnitude (Debye) : 1.03976 N 1.306433 -2.138860 1.971640 H 1.754397 -1.601050 1.223503 H 1.279446 -1.632186 2.846948 C 0.055088 -2.706126 1.543513 H 0.328890 -3.580405 0.970013 H -0.394089 -3.096034 2.497898 H -0.737764 -2.122215 1.043168 Methylamine-30water-NPT-pos-1_03334 FINAL SINGLE POINT ENERGY -95.737739083071 Magnitude (Debye) : 1.02573 N 1.306489 -2.143022 1.967921 H 1.771073 -1.584669 1.235357 H 1.289787 -1.640306 2.842024 C 0.055994 -2.710477 1.542596 H 0.318306 -3.595049 0.984451 H -0.384198 -3.114389 2.515449 H -0.747901 -2.145196 1.031018 Methylamine-30water-NPT-pos-1_03335 FINAL SINGLE POINT ENERGY -95.737424965818 Magnitude (Debye) : 1.02157 N 1.307274 -2.146563 1.963666 H 1.784272 -1.571591 1.253432 H 1.298089 -1.645639 2.834927 C 0.056059 -2.715947 1.543306 H 0.305384 -3.612893 0.992173 H -0.372641 -3.128371 2.520171 H -0.750825 -2.165600 1.020897 Methylamine-30water-NPT-pos-1_03336 FINAL SINGLE POINT ENERGY -95.738191402126 Magnitude (Debye) : 1.02696 N 1.308833 -2.149474 1.958843 H 1.793181 -1.562612 1.275986 H 1.303636 -1.647975 2.827557 C 0.055329 -2.722679 1.545574 H 0.290846 -3.632877 0.993541 H -0.359795 -3.136877 2.511754 H -0.746691 -2.182918 1.013467 Methylamine-30water-NPT-pos-1_03337 FINAL SINGLE POINT ENERGY -95.738991653557 Magnitude (Debye) : 1.04140 N 1.311091 -2.151855 1.953589 H 1.798346 -1.556962 1.299352 H 1.305760 -1.647527 2.821404 C 0.054044 -2.730795 1.549060 H 0.275277 -3.652693 0.989788 H -0.347237 -3.140205 2.493031 H -0.736537 -2.196244 1.008731 Methylamine-30water-NPT-pos-1_03338 FINAL SINGLE POINT ENERGY -95.738785437001 Magnitude (Debye) : 1.06294 N 1.313883 -2.153887 1.948196 H 1.801368 -1.552584 1.318752 H 1.303906 -1.645082 2.817036 C 0.052595 -2.740327 1.553177 H 0.259285 -3.669667 0.982518 H -0.337652 -3.140119 2.469966 H -0.722074 -2.204438 1.006133 Methylamine-30water-NPT-pos-1_03339 FINAL SINGLE POINT ENERGY -95.737860915085 Magnitude (Debye) : 1.08768 N 1.317008 -2.155763 1.943021 H 1.804024 -1.547087 1.329712 H 1.297732 -1.641860 2.813994 C 0.051459 -2.751141 1.557166 H 0.243578 -3.681622 0.973259 H -0.334489 -3.139604 2.450920 H -0.705277 -2.206405 1.004832 Methylamine-30water-NPT-pos-1_03340 FINAL SINGLE POINT ENERGY -95.737904312039 Magnitude (Debye) : 1.11157 N 1.320324 -2.157602 1.938347 H 1.806986 -1.539244 1.329767 H 1.287218 -1.639131 2.811125 C 0.051064 -2.762965 1.560282 H 0.228943 -3.687442 0.963192 H -0.340863 -3.141728 2.443971 H -0.687860 -2.201460 1.004131 Methylamine-30water-NPT-pos-1_03341 FINAL SINGLE POINT ENERGY -95.739665319605 Magnitude (Debye) : 1.13311 N 1.323799 -2.159402 1.934275 H 1.809061 -1.530018 1.319400 H 1.272733 -1.637785 2.807120 C 0.051610 -2.775507 1.562150 H 0.216162 -3.687306 0.953024 H -0.357690 -3.147720 2.452427 H -0.670838 -2.189704 1.003919 Methylamine-30water-NPT-pos-1_03342 FINAL SINGLE POINT ENERGY -95.741581899287 Magnitude (Debye) : 1.15431 N 1.327477 -2.161089 1.930735 H 1.807697 -1.522108 1.301447 H 1.255004 -1.638059 2.801032 C 0.052964 -2.788533 1.562948 H 0.205922 -3.682658 0.942919 H -0.382532 -3.156014 2.472379 H -0.654379 -2.172234 1.004837 Methylamine-30water-NPT-pos-1_03343 FINAL SINGLE POINT ENERGY -95.742076271810 Magnitude (Debye) : 1.17931 N 1.331402 -2.162610 1.927551 H 1.800281 -1.518495 1.279578 H 1.234996 -1.639469 2.792574 C 0.054754 -2.801789 1.563221 H 0.198748 -3.675925 0.932489 H -0.410608 -3.163530 2.495338 H -0.637995 -2.151042 1.008066 Methylamine-30water-NPT-pos-1_03344 FINAL SINGLE POINT ENERGY -95.741399806591 Magnitude (Debye) : 1.21211 N 1.335547 -2.164002 1.924532 H 1.785207 -1.521159 1.256943 H 1.213761 -1.640950 2.782151 C 0.056576 -2.814923 1.563532 H 0.194938 -3.669922 0.920972 H -0.436840 -3.167576 2.512755 H -0.620976 -2.128656 1.014845 Methylamine-30water-NPT-pos-1_03345 FINAL SINGLE POINT ENERGY -95.740731240011 Magnitude (Debye) : 1.25525 N 1.339795 -2.165417 1.921535 H 1.762318 -1.530448 1.235382 H 1.192304 -1.641164 2.770584 C 0.058140 -2.827523 1.564261 H 0.194497 -3.666985 0.907672 H -0.457264 -3.166784 2.518704 H -0.602820 -2.107641 1.025987 Methylamine-30water-NPT-pos-1_03346 FINAL SINGLE POINT ENERGY -95.740686470689 Magnitude (Debye) : 1.30953 N 1.343958 -2.167093 1.918523 H 1.732860 -1.544989 1.215116 H 1.171545 -1.638879 2.758646 C 0.059331 -2.839226 1.565523 H 0.197087 -3.668134 0.892549 H -0.469620 -3.161231 2.510713 H -0.583522 -2.090138 1.041562 Methylamine-30water-NPT-pos-1_03347 FINAL SINGLE POINT ENERGY -95.740773984438 Magnitude (Debye) : 1.37361 N 1.347807 -2.169312 1.915590 H 1.699061 -1.562052 1.194853 H 1.152346 -1.633314 2.746615 C 0.060233 -2.849789 1.567154 H 0.202055 -3.672739 0.876560 H -0.473619 -3.152331 2.489958 H -0.563676 -2.077506 1.060778 Methylamine-30water-NPT-pos-1_03348 FINAL SINGLE POINT ENERGY -95.739934903633 Magnitude (Debye) : 1.44352 N 1.351129 -2.172322 1.912917 H 1.663411 -1.578439 1.172559 H 1.135540 -1.624292 2.734096 C 0.061129 -2.859089 1.568716 H 0.208544 -3.678929 0.861455 H -0.471132 -3.142716 2.461346 H -0.544435 -2.070110 1.082027 Methylamine-30water-NPT-pos-1_03349 FINAL SINGLE POINT ENERGY -95.737817078800 Magnitude (Debye) : 1.51316 N 1.353786 -2.176252 1.910646 H 1.627838 -1.591800 1.146914 H 1.121907 -1.612155 2.720216 C 0.062476 -2.867072 1.569559 H 0.215672 -3.684455 0.849159 H -0.466138 -3.135993 2.433128 H -0.527371 -2.067298 1.103092 Methylamine-30water-NPT-pos-1_03350 FINAL SINGLE POINT ENERGY -95.735695452515 Magnitude (Debye) : 1.57611 N 1.355752 -2.181057 1.908761 H 1.593341 -1.601686 1.118716 H 1.112075 -1.597537 2.704071 C 0.064797 -2.873725 1.569014 H 0.222705 -3.687552 0.841108 H -0.463645 -3.135994 2.414822 H -0.514244 -2.067645 1.121521 Methylamine-30water-NPT-pos-1_03351 FINAL SINGLE POINT ENERGY -95.735277384024 Magnitude (Debye) : 1.62746 N 1.357079 -2.186548 1.907053 H 1.560354 -1.609472 1.090977 H 1.106410 -1.581142 2.685131 C 0.068428 -2.879115 1.566762 H 0.229173 -3.687488 0.837804 H -0.466938 -3.145284 2.412569 H -0.506667 -2.069516 1.135173 Methylamine-30water-NPT-pos-1_03352 FINAL SINGLE POINT ENERGY -95.736153919264 Magnitude (Debye) : 1.66455 N 1.357847 -2.192473 1.905202 H 1.529421 -1.617304 1.067553 H 1.104968 -1.563603 2.663467 C 0.073266 -2.883401 1.563138 H 0.234922 -3.684783 0.838662 H -0.474917 -3.163795 2.424952 H -0.505699 -2.071808 1.142769 Methylamine-30water-NPT-pos-1_03353 FINAL SINGLE POINT ENERGY -95.736678233426 Magnitude (Debye) : 1.68726 N 1.358111 -2.198594 1.902894 H 1.501578 -1.626984 1.051453 H 1.107491 -1.545441 2.639751 C 0.078808 -2.886761 1.558986 H 0.240108 -3.681065 0.842092 H -0.482799 -3.189057 2.444278 H -0.511489 -2.074523 1.144184 Methylamine-30water-NPT-pos-1_03354 FINAL SINGLE POINT ENERGY -95.736477728735 Magnitude (Debye) : 1.69744 N 1.357895 -2.204729 1.899909 H 1.478331 -1.639307 1.043714 H 1.113472 -1.527123 2.615082 C 0.084412 -2.889305 1.555214 H 0.245108 -3.678577 0.845885 H -0.485217 -3.217655 2.461544 H -0.523184 -2.078799 1.140343 Methylamine-30water-NPT-pos-1_03355 FINAL SINGLE POINT ENERGY -95.736352623957 Magnitude (Debye) : 1.69756 N 1.357198 -2.210763 1.896181 H 1.461406 -1.653863 1.042997 H 1.122254 -1.509181 2.590732 C 0.089509 -2.891077 1.552479 H 0.250371 -3.679338 0.847917 H -0.478425 -3.246461 2.469997 H -0.539170 -2.086390 1.132808 Methylamine-30water-NPT-pos-1_03356 FINAL SINGLE POINT ENERGY -95.736993581726 Magnitude (Debye) : 1.68958 N 1.356011 -2.216635 1.891807 H 1.452469 -1.669169 1.045794 H 1.133129 -1.492322 2.567871 C 0.093702 -2.892154 1.551068 H 0.256225 -3.684206 0.846956 H -0.460922 -3.273220 2.466279 H -0.557505 -2.098944 1.123317 Methylamine-30water-NPT-pos-1_03357 FINAL SINGLE POINT ENERGY -95.738342546872 Magnitude (Debye) : 1.67483 N 1.354336 -2.222307 1.886996 H 1.452871 -1.683189 1.047366 H 1.145391 -1.477434 2.547383 C 0.096804 -2.892708 1.550880 H 0.262768 -3.692369 0.843104 H -0.433416 -3.296828 2.450543 H -0.576366 -2.117429 1.113437 Methylamine-30water-NPT-pos-1_03358 FINAL SINGLE POINT ENERGY -95.739733369703 Magnitude (Debye) : 1.65407 N 1.352215 -2.227709 1.881959 H 1.463425 -1.694339 1.043542 H 1.158350 -1.465463 2.529787 C 0.098847 -2.892986 1.551470 H 0.269905 -3.701641 0.837540 H -0.398660 -3.317571 2.426390 H -0.594373 -2.141853 1.104369 Methylamine-30water-NPT-pos-1_03359 FINAL SINGLE POINT ENERGY -95.740367952184 Magnitude (Debye) : 1.62727 N 1.349747 -2.232683 1.876774 H 1.484188 -1.702606 1.032761 H 1.171343 -1.457186 2.515245 C 0.100067 -2.893230 1.552128 H 0.277476 -3.709358 0.831802 H -0.361121 -3.337342 2.400563 H -0.610797 -2.171224 1.096879 Methylamine-30water-NPT-pos-1_03360 FINAL SINGLE POINT ENERGY -95.740338763939 Magnitude (Debye) : 1.59340 N 1.347106 -2.236980 1.871328 H 1.514266 -1.709908 1.016901 H 1.183743 -1.452988 2.503667 C 0.100832 -2.893620 1.552045 H 0.285374 -3.713301 0.827086 H -0.326008 -3.359339 2.381571 H -0.625663 -2.203689 1.091306 Methylamine-30water-NPT-pos-1_03361 FINAL SINGLE POINT ENERGY -95.740780787489 Magnitude (Debye) : 1.55103 N 1.344526 -2.240331 1.865390 H 1.551832 -1.719261 1.000137 H 1.194975 -1.452731 2.494838 C 0.101483 -2.894318 1.550616 H 0.293593 -3.712290 0.823872 H -0.297299 -3.386463 2.376232 H -0.639708 -2.236814 1.087663 Methylamine-30water-NPT-pos-1_03362 FINAL SINGLE POINT ENERGY -95.742023027424 Magnitude (Debye) : 1.49972 N 1.342253 -2.242535 1.858744 H 1.594438 -1.733490 0.986886 H 1.204553 -1.455757 2.488523 C 0.102159 -2.895616 1.547761 H 0.302224 -3.706396 0.821842 H -0.275803 -3.418821 2.385569 H -0.654162 -2.268012 1.085818 Methylamine-30water-NPT-pos-1_03363 FINAL SINGLE POINT ENERGY -95.743031173658 Magnitude (Debye) : 1.44050 N 1.340491 -2.243513 1.851283 H 1.639493 -1.754329 0.980217 H 1.212110 -1.461034 2.484483 C 0.102790 -2.897942 1.543941 H 0.311415 -3.696879 0.819964 H -0.259382 -3.452951 2.404295 H -0.670271 -2.295072 1.085754 Methylamine-30water-NPT-pos-1_03364 FINAL SINGLE POINT ENERGY -95.743214019563 Magnitude (Debye) : 1.37439 N 1.339361 -2.243319 1.843060 H 1.684750 -1.782088 0.981081 H 1.217441 -1.467399 2.482400 C 0.103214 -2.901681 1.539831 H 0.321320 -3.685858 0.816671 H -0.244986 -3.483799 2.424473 H -0.688668 -2.316645 1.087793 Methylamine-30water-NPT-pos-1_03365 FINAL SINGLE POINT ENERGY -95.742970335982 Magnitude (Debye) : 1.30102 N 1.338863 -2.242113 1.834295 H 1.728751 -1.815689 0.988144 H 1.220537 -1.473831 2.481758 C 0.103279 -2.907001 1.535989 H 0.331994 -3.675718 0.810233 H -0.230265 -3.507066 2.439187 H -0.708912 -2.332480 1.092658 Methylamine-30water-NPT-pos-1_03366 FINAL SINGLE POINT ENERGY -95.742839533909 Magnitude (Debye) : 1.21971 N 1.338873 -2.240126 1.825341 H 1.771093 -1.853006 0.998159 H 1.221602 -1.479620 2.481757 C 0.102888 -2.913844 1.532706 H 0.343236 -3.668328 0.799317 H -0.214047 -3.520316 2.444144 H -0.729498 -2.343283 1.101286 Methylamine-30water-NPT-pos-1_03367 FINAL SINGLE POINT ENERGY -95.743008288904 Magnitude (Debye) : 1.13203 N 1.339162 -2.237611 1.816611 H 1.812334 -1.891525 1.007015 H 1.221041 -1.484375 2.481352 C 0.102039 -2.922002 1.529980 H 0.354428 -3.664368 0.783579 H -0.196288 -3.523230 2.438012 H -0.748312 -2.350313 1.114468 Methylamine-30water-NPT-pos-1_03368 FINAL SINGLE POINT ENERGY -95.743125719811 Magnitude (Debye) : 1.04313 N 1.339485 -2.234790 1.808448 H 1.853232 -1.929256 1.011489 H 1.219408 -1.487851 2.479427 C 0.100849 -2.931191 1.527525 H 0.364500 -3.663160 0.763921 H -0.177914 -3.517635 2.422461 H -0.763272 -2.354913 1.132512 Methylamine-30water-NPT-pos-1_03369 FINAL SINGLE POINT ENERGY -95.742402352617 Magnitude (Debye) : 0.96028 N 1.339690 -2.231833 1.801000 H 1.893553 -1.965403 1.010951 H 1.217316 -1.489725 2.475030 C 0.099565 -2.941058 1.524815 H 0.372092 -3.663107 0.742212 H -0.160648 -3.507477 2.402170 H -0.772879 -2.358131 1.155060 Methylamine-30water-NPT-pos-1_03370 FINAL SINGLE POINT ENERGY -95.740548832362 Magnitude (Debye) : 0.89010 N 1.339779 -2.228872 1.794187 H 1.931470 -2.000213 1.007611 H 1.215341 -1.489453 2.467567 C 0.098525 -2.951180 1.521175 H 0.375853 -3.662422 0.720647 H -0.146682 -3.498386 2.384254 H -0.776560 -2.360490 1.181092 Methylamine-30water-NPT-pos-1_03371 FINAL SINGLE POINT ENERGY -95.738762788404 Magnitude (Debye) : 0.83655 N 1.339859 -2.226048 1.787806 H 1.964209 -2.034250 1.005035 H 1.213941 -1.486308 2.456859 C 0.098083 -2.961129 1.515996 H 0.374742 -3.659785 0.701082 H -0.137940 -3.496132 2.376035 H -0.774800 -2.361906 1.209095 Methylamine-30water-NPT-pos-1_03372 FINAL SINGLE POINT ENERGY -95.738328966311 Magnitude (Debye) : 0.80092 N 1.340048 -2.223535 1.781662 H 1.989333 -2.067778 1.006249 H 1.213408 -1.479601 2.443006 C 0.098496 -2.970639 1.509077 H 0.368249 -3.654741 0.684540 H -0.135003 -3.503978 2.380966 H -0.769026 -2.361796 1.237357 Methylamine-30water-NPT-pos-1_03373 FINAL SINGLE POINT ENERGY -95.738657586950 Magnitude (Debye) : 0.78249 N 1.340384 -2.221526 1.775674 H 2.005786 -2.100582 1.012521 H 1.213864 -1.468972 2.426145 C 0.099845 -2.979703 1.500851 H 0.356482 -3.647831 0.670935 H -0.136585 -3.521045 2.395952 H -0.761211 -2.359360 1.264303 Methylamine-30water-NPT-pos-1_03374 FINAL SINGLE POINT ENERGY -95.738364096453 Magnitude (Debye) : 0.77832 N 1.340784 -2.220200 1.769907 H 2.014407 -2.132089 1.022948 H 1.215259 -1.454606 2.406224 C 0.102047 -2.988442 1.492192 H 0.340137 -3.640472 0.659027 H -0.140232 -3.543556 2.413326 H -0.753239 -2.354003 1.288756 Methylamine-30water-NPT-pos-1_03375 FINAL SINGLE POINT ENERGY -95.737196521703 Magnitude (Debye) : 0.78339 N 1.341044 -2.219689 1.764557 H 2.017899 -2.161618 1.034670 H 1.217379 -1.437253 2.382926 C 0.104908 -2.996896 1.484041 H 0.320312 -3.634530 0.646743 H -0.143484 -3.567298 2.425046 H -0.746272 -2.345761 1.310049 Methylamine-30water-NPT-pos-1_03376 FINAL SINGLE POINT ENERGY -95.736068224170 Magnitude (Debye) : 0.79251 N 1.340899 -2.220061 1.759877 H 2.020088 -2.188647 1.043782 H 1.219866 -1.418023 2.355800 C 0.108180 -3.004954 1.477119 H 0.298189 -3.631621 0.631955 H -0.144547 -3.589133 2.425373 H -0.740440 -2.335505 1.327941 Methylamine-30water-NPT-pos-1_03377 FINAL SINGLE POINT ENERGY -95.735993112716 Magnitude (Debye) : 0.80321 N 1.340141 -2.221335 1.756049 H 2.024323 -2.212985 1.047052 H 1.222238 -1.398040 2.324463 C 0.111611 -3.012427 1.471799 H 0.274739 -3.632311 0.613519 H -0.142466 -3.607429 2.411654 H -0.735049 -2.324787 1.342445 Methylamine-30water-NPT-pos-1_03378 FINAL SINGLE POINT ENERGY -95.736950939736 Magnitude (Debye) : 0.81730 N 1.338762 -2.223510 1.753065 H 2.031671 -2.234715 1.043708 H 1.223938 -1.378117 2.288736 C 0.114994 -3.019131 1.468053 H 0.250625 -3.635681 0.591995 H -0.137108 -3.622101 2.384327 H -0.729119 -2.315399 1.353678 Methylamine-30water-NPT-pos-1_03379 FINAL SINGLE POINT ENERGY -95.737834339399 Magnitude (Debye) : 0.84020 N 1.336990 -2.226597 1.750717 H 2.040401 -2.253976 1.035824 H 1.224365 -1.358656 2.248659 C 0.118188 -3.024922 1.465475 H 0.226367 -3.639584 0.569459 H -0.129134 -3.634662 2.346803 H -0.721920 -2.308883 1.361797 Methylamine-30water-NPT-pos-1_03380 FINAL SINGLE POINT ENERGY -95.737773684934 Magnitude (Debye) : 0.87817 N 1.335185 -2.230618 1.748721 H 2.047276 -2.270835 1.026932 H 1.222912 -1.339766 2.204369 C 0.121132 -3.029645 1.463365 H 0.202585 -3.641424 0.548552 H -0.119945 -3.648247 2.305161 H -0.713319 -2.306172 1.367025 Methylamine-30water-NPT-pos-1_03381 FINAL SINGLE POINT ENERGY -95.737256729203 Magnitude (Debye) : 0.93536 N 1.333690 -2.235575 1.746856 H 2.049412 -2.285382 1.020173 H 1.218996 -1.321559 2.155978 C 0.123825 -3.033114 1.460904 H 0.180120 -3.638977 0.531425 H -0.111395 -3.667113 2.266963 H -0.703899 -2.307418 1.369712 Methylamine-30water-NPT-pos-1_03382 FINAL SINGLE POINT ENERGY -95.737639871833 Magnitude (Debye) : 1.01249 N 1.332723 -2.241416 1.745058 H 2.045527 -2.297907 1.017115 H 1.212105 -1.304466 2.103530 C 0.126283 -3.035210 1.457441 H 0.159991 -3.630928 0.519054 H -0.105047 -3.694864 2.238489 H -0.694895 -2.312025 1.370406 Methylamine-30water-NPT-pos-1_03383 FINAL SINGLE POINT ENERGY -95.739096725068 Magnitude (Debye) : 1.10732 N 1.332333 -2.248007 1.743414 H 2.036363 -2.309017 1.017360 H 1.201860 -1.289379 2.047074 C 0.128465 -3.036058 1.452777 H 0.143271 -3.617099 0.511006 H -0.101235 -3.731773 2.221498 H -0.687993 -2.318812 1.369879 Methylamine-30water-NPT-pos-1_03384 FINAL SINGLE POINT ENERGY -95.740255416086 Magnitude (Debye) : 1.21443 N 1.332394 -2.255130 1.742124 H 2.024469 -2.319631 1.018734 H 1.188087 -1.277538 1.986857 C 0.130254 -3.036082 1.447219 H 0.130931 -3.598419 0.505512 H -0.098890 -3.773750 2.212677 H -0.684956 -2.326337 1.369100 Methylamine-30water-NPT-pos-1_03385 FINAL SINGLE POINT ENERGY -95.740276805822 Magnitude (Debye) : 1.32453 N 1.332679 -2.262508 1.741406 H 2.013336 -2.330857 1.018095 H 1.170905 -1.270226 1.923472 C 0.131497 -3.035828 1.441339 H 0.123697 -3.576661 0.499808 H -0.096350 -3.814302 2.206386 H -0.687108 -2.333345 1.369153 Methylamine-30water-NPT-pos-1_03386 FINAL SINGLE POINT ENERGY -95.739840330636 Magnitude (Debye) : 1.42611 N 1.332960 -2.269850 1.741393 H 2.005920 -2.343780 1.012827 H 1.150758 -1.268386 1.857882 C 0.132044 -3.035747 1.435690 H 0.121946 -3.553941 0.490813 H -0.092233 -3.847313 2.197588 H -0.694809 -2.339228 1.371101 Methylamine-30water-NPT-pos-1_03387 FINAL SINGLE POINT ENERGY -95.739900979353 Magnitude (Debye) : 1.50952 N 1.333133 -2.276899 1.742023 H 2.003167 -2.359210 1.002435 H 1.128411 -1.272379 1.791317 C 0.131752 -3.036123 1.430636 H 0.125658 -3.532019 0.476167 H -0.085810 -3.868673 2.183147 H -0.707203 -2.344243 1.375838 Methylamine-30water-NPT-pos-1_03388 FINAL SINGLE POINT ENERGY -95.740527277278 Magnitude (Debye) : 1.57077 N 1.333242 -2.283457 1.743023 H 2.003674 -2.377548 0.989056 H 1.104915 -1.281923 1.725172 C 0.130501 -3.037090 1.426259 H 0.134407 -3.511674 0.455289 H -0.077018 -3.876828 2.162026 H -0.722413 -2.349356 1.383925 Methylamine-30water-NPT-pos-1_03389 FINAL SINGLE POINT ENERGY -95.740971112142 Magnitude (Debye) : 1.61256 N 1.333403 -2.289382 1.744005 H 2.004774 -2.398806 0.976424 H 1.081522 -1.296212 1.660855 C 0.128226 -3.038661 1.422335 H 0.147372 -3.492559 0.429796 H -0.066394 -3.872973 2.135224 H -0.738101 -2.355782 1.395489 Methylamine-30water-NPT-pos-1_03390 FINAL SINGLE POINT ENERGY -95.740357842597 Magnitude (Debye) : 1.64214 N 1.333699 -2.294578 1.744590 H 2.004056 -2.422767 0.968257 H 1.059601 -1.314121 1.599687 C 0.124956 -3.040708 1.418389 H 0.163353 -3.473616 0.402938 H -0.055009 -3.861218 2.105761 H -0.752098 -2.364479 1.410214 Methylamine-30water-NPT-pos-1_03391 FINAL SINGLE POINT ENERGY -95.738474030039 Magnitude (Debye) : 1.66736 N 1.334116 -2.298980 1.744509 H 2.000362 -2.449183 0.967049 H 1.040530 -1.334350 1.542843 C 0.120840 -3.042935 1.413798 H 0.180845 -3.453730 0.378422 H -0.044340 -3.848422 2.078468 H -0.762912 -2.375795 1.427429 Methylamine-30water-NPT-pos-1_03392 FINAL SINGLE POINT ENERGY -95.736362771306 Magnitude (Debye) : 1.69327 N 1.334529 -2.302549 1.743645 H 1.994130 -2.477912 0.973532 H 1.025605 -1.355480 1.491315 C 0.116123 -3.044951 1.407967 H 0.198182 -3.432233 0.359302 H -0.035882 -3.842707 2.058798 H -0.770018 -2.389316 1.446263 Methylamine-30water-NPT-pos-1_03393 FINAL SINGLE POINT ENERGY -95.735408728994 Magnitude (Debye) : 1.72085 N 1.334711 -2.305262 1.742031 H 1.987284 -2.509029 0.986646 H 1.015934 -1.375976 1.445820 C 0.111077 -3.046504 1.400589 H 0.213731 -3.409135 0.347252 H -0.030466 -3.849920 2.050122 H -0.773914 -2.403930 1.465828 Methylamine-30water-NPT-pos-1_03394 FINAL SINGLE POINT ENERGY -95.735372106533 Magnitude (Debye) : 1.74753 N 1.334381 -2.307117 1.739825 H 1.982730 -2.542832 1.004016 H 1.012360 -1.394221 1.406726 C 0.105932 -3.047735 1.391876 H 0.226068 -3.385164 0.342182 H -0.027782 -3.870103 2.051149 H -0.775930 -2.418094 1.485378 Methylamine-30water-NPT-pos-1_03395 FINAL SINGLE POINT ENERGY -95.735043755429 Magnitude (Debye) : 1.76814 N 1.333274 -2.308155 1.737234 H 1.983364 -2.579645 1.023020 H 1.015422 -1.408634 1.373996 C 0.100853 -3.049119 1.382514 H 0.234137 -3.361664 0.342138 H -0.026698 -3.897805 2.056472 H -0.777762 -2.430251 1.504386 Methylamine-30water-NPT-pos-1_03396 FINAL SINGLE POINT ENERGY -95.734232811690 Magnitude (Debye) : 1.77626 N 1.331246 -2.308484 1.734403 H 1.990715 -2.619333 1.042243 H 1.025380 -1.417914 1.347176 C 0.095943 -3.051159 1.373391 H 0.237316 -3.340344 0.343554 H -0.026004 -3.925750 2.059641 H -0.780817 -2.439285 1.522483 Methylamine-30water-NPT-pos-1_03397 FINAL SINGLE POINT ENERGY -95.733763093961 Magnitude (Debye) : 1.76662 N 1.328324 -2.308299 1.731349 H 2.004003 -2.660765 1.062319 H 1.042279 -1.421332 1.325502 C 0.091239 -3.054139 1.365331 H 0.235365 -3.322875 0.342125 H -0.024849 -3.947946 2.055652 H -0.785635 -2.444871 1.539316 Methylamine-30water-NPT-pos-1_03398 FINAL SINGLE POINT ENERGY -95.734455927377 Magnitude (Debye) : 1.73738 N 1.324685 -2.307860 1.727978 H 2.020433 -2.701767 1.085405 H 1.065993 -1.418996 1.308108 C 0.086719 -3.058076 1.358900 H 0.228219 -3.310384 0.334368 H -0.022799 -3.960922 2.041843 H -0.791709 -2.447526 1.554405 Methylamine-30water-NPT-pos-1_03399 FINAL SINGLE POINT ENERGY -95.736387804517 Magnitude (Debye) : 1.69050 N 1.320553 -2.307434 1.724168 H 2.036474 -2.739698 1.113784 H 1.096201 -1.411985 1.294244 C 0.082348 -3.062758 1.354262 H 0.215748 -3.303067 0.319288 H -0.019753 -3.963989 2.017975 H -0.797797 -2.448353 1.567137 Methylamine-30water-NPT-pos-1_03400 FINAL SINGLE POINT ENERGY -95.738676686499 Magnitude (Debye) : 1.63058 N 1.316123 -2.307231 1.719854 H 2.049211 -2.772278 1.148703 H 1.132315 -1.402249 1.283418 C 0.078115 -3.067788 1.351130 H 0.197724 -3.300170 0.298941 H -0.015884 -3.959332 1.986161 H -0.802496 -2.448627 1.576888 Methylamine-30water-NPT-pos-1_03401 FINAL SINGLE POINT ENERGY -95.740156023996 Magnitude (Debye) : 1.56322 N 1.311512 -2.307366 1.715064 H 2.057172 -2.798244 1.189918 H 1.173385 -1.392256 1.275384 C 0.074051 -3.072584 1.348843 H 0.174056 -3.300354 0.277412 H -0.011586 -3.952031 1.950722 H -0.804777 -2.449412 1.583220 Methylamine-30water-NPT-pos-1_03402 FINAL SINGLE POINT ENERGY -95.740636965372 Magnitude (Debye) : 1.49426 N 1.306746 -2.307863 1.709918 H 2.060668 -2.817687 1.235770 H 1.218059 -1.384445 1.270008 C 0.070220 -3.076432 1.346561 H 0.145070 -3.302140 0.259064 H -0.007395 -3.949338 1.917465 H -0.804327 -2.451325 1.586047 Methylamine-30water-NPT-pos-1_03403 FINAL SINGLE POINT ENERGY -95.741235591560 Magnitude (Debye) : 1.42945 N 1.301777 -2.308667 1.704607 H 2.061683 -2.832100 1.283638 H 1.264617 -1.380673 1.267082 C 0.066686 -3.078677 1.343534 H 0.111628 -3.304243 0.247135 H -0.003752 -3.958010 1.891712 H -0.801673 -2.454436 1.585747 Methylamine-30water-NPT-pos-1_03404 FINAL SINGLE POINT ENERGY -95.742612305535 Magnitude (Debye) : 1.37385 N 1.296516 -2.309700 1.699351 H 2.063220 -2.843966 1.330692 H 1.311111 -1.381796 1.266154 C 0.063491 -3.079082 1.339382 H 0.075055 -3.305759 0.243053 H -0.000736 -3.980053 1.875597 H -0.798120 -2.458313 1.583195 Methylamine-30water-NPT-pos-1_03405 FINAL SINGLE POINT ENERGY -95.743758937894 Magnitude (Debye) : 1.32997 N 1.290913 -2.310928 1.694339 H 2.067928 -2.855806 1.374781 H 1.355585 -1.387533 1.266437 C 0.060641 -3.077980 1.334195 H 0.036971 -3.306248 0.246260 H 0.001937 -4.010755 1.867197 H -0.795475 -2.462182 1.579683 Methylamine-30water-NPT-pos-1_03406 FINAL SINGLE POINT ENERGY -95.743600109866 Magnitude (Debye) : 1.29616 N 1.285044 -2.312433 1.689691 H 2.076527 -2.868995 1.415054 H 1.396311 -1.396659 1.266839 C 0.058110 -3.076033 1.328375 H -0.000941 -3.305728 0.254361 H 0.004604 -4.041532 1.862508 H -0.795536 -2.465209 1.576718 Methylamine-30water-NPT-pos-1_03407 FINAL SINGLE POINT ENERGY -95.742301628481 Magnitude (Debye) : 1.26749 N 1.279142 -2.314409 1.685451 H 2.087197 -2.883200 1.451789 H 1.431936 -1.407505 1.266115 C 0.055837 -3.073861 1.322418 H -0.037153 -3.304570 0.263617 H 0.007425 -4.064214 1.857867 H -0.799437 -2.466875 1.575709 Methylamine-30water-NPT-pos-1_03408 FINAL SINGLE POINT ENERGY -95.740914460285 Magnitude (Debye) : 1.23857 N 1.273523 -2.317079 1.681625 H 2.096486 -2.896929 1.485692 H 1.461488 -1.418599 1.263135 C 0.053701 -3.071841 1.316771 H -0.070448 -3.303274 0.269927 H 0.010371 -4.073426 1.851045 H -0.807144 -2.467278 1.577654 Methylamine-30water-NPT-pos-1_03409 FINAL SINGLE POINT ENERGY -95.740431627870 Magnitude (Debye) : 1.20629 N 1.268480 -2.320594 1.678202 H 2.100965 -2.908611 1.517256 H 1.484276 -1.429191 1.257129 C 0.051518 -3.070074 1.311724 H -0.099915 -3.302154 0.270198 H 0.013317 -4.067224 1.841387 H -0.817397 -2.467162 1.582952 Methylamine-30water-NPT-pos-1_03410 FINAL SINGLE POINT ENERGY -95.740914923683 Magnitude (Debye) : 1.17104 N 1.264208 -2.324965 1.675172 H 2.098533 -2.917461 1.546493 H 1.499796 -1.439392 1.247799 C 0.049055 -3.068432 1.307326 H -0.124789 -3.301049 0.263529 H 0.016112 -4.047137 1.829710 H -0.828155 -2.467615 1.591389 Methylamine-30water-NPT-pos-1_03411 FINAL SINGLE POINT ENERGY -95.741511192792 Magnitude (Debye) : 1.13624 N 1.260752 -2.330057 1.672518 H 2.089067 -2.923879 1.572964 H 1.507734 -1.449899 1.235261 C 0.046077 -3.066583 1.303357 H -0.144307 -3.299291 0.251444 H 0.018601 -4.018104 1.818239 H -0.837282 -2.469618 1.602261 Methylamine-30water-NPT-pos-1_03412 FINAL SINGLE POINT ENERGY -95.741443982966 Magnitude (Debye) : 1.10704 N 1.258003 -2.335613 1.670221 H 2.074498 -2.929482 1.595925 H 1.508089 -1.461515 1.219882 C 0.042395 -3.064024 1.299394 H -0.157742 -3.295947 0.237058 H 0.020618 -3.988014 1.810401 H -0.843175 -2.473650 1.614592 Methylamine-30water-NPT-pos-1_03413 FINAL SINGLE POINT ENERGY -95.741267323113 Magnitude (Debye) : 1.08882 N 1.255716 -2.341323 1.668261 H 2.058327 -2.936761 1.614510 H 1.501313 -1.474718 1.202097 C 0.037910 -3.060230 1.294971 H -0.164582 -3.290183 0.223811 H 0.022003 -3.965742 1.809906 H -0.845172 -2.479481 1.627372 Methylamine-30water-NPT-pos-1_03414 FINAL SINGLE POINT ENERGY -95.742124703313 Magnitude (Debye) : 1.08607 N 1.253598 -2.346904 1.666626 H 2.044395 -2.948226 1.627900 H 1.488388 -1.489457 1.182270 C 0.032627 -3.054963 1.289815 H -0.164713 -3.281551 0.214418 H 0.022621 -3.957180 1.818706 H -0.843701 -2.486176 1.639781 Methylamine-30water-NPT-pos-1_03415 FINAL SINGLE POINT ENERGY -95.743653592270 Magnitude (Debye) : 1.10131 N 1.251435 -2.352203 1.665318 H 2.035122 -2.965119 1.635413 H 1.470787 -1.505206 1.160641 C 0.026665 -3.048525 1.284044 H -0.158520 -3.270129 0.210231 H 0.022327 -3.961831 1.835080 H -0.840169 -2.492288 1.651328 Methylamine-30water-NPT-pos-1_03416 FINAL SINGLE POINT ENERGY -95.744279547815 Magnitude (Debye) : 1.13398 N 1.249181 -2.357241 1.664349 H 2.030288 -2.986475 1.636530 H 1.450304 -1.521252 1.137381 C 0.020228 -3.041649 1.278149 H -0.146907 -3.256497 0.210927 H 0.020862 -3.973786 1.854110 H -0.836564 -2.496175 1.661835 Methylamine-30water-NPT-pos-1_03417 FINAL SINGLE POINT ENERGY -95.743390322720 Magnitude (Debye) : 1.18011 N 1.246946 -2.362162 1.663725 H 2.027426 -3.009397 1.630921 H 1.428797 -1.537091 1.112771 C 0.013561 -3.035132 1.272799 H -0.131226 -3.241624 0.214532 H 0.017828 -3.985762 1.870081 H -0.834844 -2.496415 1.671250 Methylamine-30water-NPT-pos-1_03418 FINAL SINGLE POINT ENERGY -95.741854316600 Magnitude (Debye) : 1.23374 N 1.244890 -2.367120 1.663424 H 2.023411 -3.030363 1.618553 H 1.407956 -1.552713 1.087407 C 0.006873 -3.029564 1.268666 H -0.113095 -3.226649 0.217916 H 0.012774 -3.992162 1.878462 H -0.836252 -2.492187 1.679336 Methylamine-30water-NPT-pos-1_03419 FINAL SINGLE POINT ENERGY -95.740940220692 Magnitude (Debye) : 1.28949 N 1.243135 -2.372187 1.663385 H 2.015940 -3.046573 1.599766 H 1.389149 -1.568601 1.062275 C 0.000280 -3.025246 1.266287 H -0.094137 -3.212589 0.217896 H 0.005302 -3.990109 1.876678 H -0.840898 -2.483480 1.685438 Methylamine-30water-NPT-pos-1_03420 FINAL SINGLE POINT ENERGY -95.741160374098 Magnitude (Debye) : 1.34434 N 1.241700 -2.377317 1.663508 H 2.004278 -3.056753 1.575252 H 1.373365 -1.585413 1.038620 C -0.006211 -3.022202 1.265938 H -0.075754 -3.200019 0.212703 H -0.004866 -3.979521 1.864232 H -0.847814 -2.471018 1.688478 Methylamine-30water-NPT-pos-1_03421 FINAL SINGLE POINT ENERGY -95.741845848767 Magnitude (Debye) : 1.39735 N 1.240502 -2.382374 1.663685 H 1.989369 -3.061391 1.545919 H 1.361211 -1.603519 1.017666 C -0.012668 -3.020208 1.267518 H -0.059053 -3.188915 0.202988 H -0.017873 -3.963067 1.842690 H -0.855417 -2.455947 1.687226 Methylamine-30water-NPT-pos-1_03422 FINAL SINGLE POINT ENERGY -95.741871723250 Magnitude (Debye) : 1.44859 N 1.239372 -2.387186 1.663826 H 1.973472 -3.062495 1.512720 H 1.352927 -1.622603 1.000305 C -0.019175 -3.018815 1.270556 H -0.044918 -3.178785 0.191564 H -0.033765 -3.946088 1.815580 H -0.862108 -2.439480 1.680678 Methylamine-30water-NPT-pos-1_03423 FINAL SINGLE POINT ENERGY -95.741064806214 Magnitude (Debye) : 1.49838 N 1.238118 -2.391621 1.663894 H 1.959302 -3.062830 1.476575 H 1.348411 -1.641516 0.986905 C -0.025776 -3.017407 1.274335 H -0.034099 -3.168985 0.182092 H -0.052577 -3.935875 1.787821 H -0.866745 -2.422620 1.668386 Methylamine-30water-NPT-pos-1_03424 FINAL SINGLE POINT ENERGY -95.740606172623 Magnitude (Debye) : 1.54744 N 1.236617 -2.395671 1.663897 H 1.948795 -3.064706 1.438530 H 1.347272 -1.658454 0.977318 C -0.032451 -3.015406 1.278138 H -0.027203 -3.159022 0.177636 H -0.074391 -3.939153 1.764092 H -0.868919 -2.406019 1.650646 Methylamine-30water-NPT-pos-1_03425 FINAL SINGLE POINT ENERGY -95.741160423034 Magnitude (Debye) : 1.59672 N 1.234879 -2.399483 1.663852 H 1.942083 -3.068916 1.400065 H 1.348884 -1.671428 0.971112 C -0.039123 -3.012602 1.281513 H -0.024632 -3.148726 0.179743 H -0.099214 -3.958028 1.746587 H -0.869034 -2.389932 1.628512 Methylamine-30water-NPT-pos-1_03426 FINAL SINGLE POINT ENERGY -95.741582321551 Magnitude (Debye) : 1.64610 N 1.233046 -2.403310 1.663729 H 1.937479 -3.074587 1.363264 H 1.352438 -1.678861 0.967979 C -0.045702 -3.009315 1.284373 H -0.026508 -3.138298 0.188080 H -0.126670 -3.987910 1.734241 H -0.868188 -2.374249 1.603660 Methylamine-30water-NPT-pos-1_03427 FINAL SINGLE POINT ENERGY -95.740755637307 Magnitude (Debye) : 1.69280 N 1.231320 -2.407404 1.663442 H 1.932481 -3.080014 1.330534 H 1.356984 -1.680075 0.968104 C -0.052123 -3.006180 1.286890 H -0.032642 -3.128260 0.200496 H -0.155858 -4.020043 1.724342 H -0.867837 -2.358628 1.578108 Methylamine-30water-NPT-pos-1_03428 FINAL SINGLE POINT ENERGY -95.739090281984 Magnitude (Debye) : 1.73128 N 1.229873 -2.411919 1.662871 H 1.925011 -3.083756 1.304011 H 1.361500 -1.675429 0.972237 C -0.058379 -3.003795 1.289320 H -0.042553 -3.119339 0.213464 H -0.185530 -4.045734 1.714528 H -0.869271 -2.342775 1.553877 Methylamine-30water-NPT-pos-1_03429 FINAL SINGLE POINT ENERGY -95.737811316291 Magnitude (Debye) : 1.75481 N 1.228781 -2.416880 1.661917 H 1.914233 -3.085342 1.285008 H 1.364995 -1.666063 0.981427 C -0.064529 -3.002498 1.291889 H -0.055555 -3.112276 0.223040 H -0.214387 -4.058860 1.703640 H -0.873072 -2.326776 1.532674 Methylamine-30water-NPT-pos-1_03430 FINAL SINGLE POINT ENERGY -95.737731435570 Magnitude (Debye) : 1.75769 N 1.227992 -2.422196 1.660545 H 1.900831 -3.085503 1.273679 H 1.366645 -1.653445 0.996575 C -0.070690 -3.002313 1.294688 H -0.070876 -3.107613 0.226269 H -0.241307 -4.056598 1.691762 H -0.878859 -2.311287 1.515729 Methylamine-30water-NPT-pos-1_03431 FINAL SINGLE POINT ENERGY -95.738597401304 Magnitude (Debye) : 1.73694 N 1.227322 -2.427700 1.658815 H 1.886869 -3.086022 1.268981 H 1.365927 -1.638940 1.018057 C -0.077004 -3.002972 1.297584 H -0.087759 -3.105523 0.222451 H -0.265530 -4.039509 1.680040 H -0.885452 -2.297412 1.503765 Methylamine-30water-NPT-pos-1_03432 FINAL SINGLE POINT ENERGY -95.739396084438 Magnitude (Debye) : 1.69353 N 1.226497 -2.433214 1.656879 H 1.875191 -3.089181 1.269003 H 1.362707 -1.623537 1.045550 C -0.083577 -3.003953 1.300208 H -0.105498 -3.105806 0.213429 H -0.286858 -4.011583 1.670576 H -0.891363 -2.286312 1.497088 Methylamine-30water-NPT-pos-1_03433 FINAL SINGLE POINT ENERGY -95.739402707381 Magnitude (Debye) : 1.63271 N 1.225240 -2.438630 1.654941 H 1.868328 -3.096750 1.271678 H 1.357257 -1.607758 1.078074 C -0.090427 -3.004547 1.302034 H -0.123449 -3.108032 0.202690 H -0.305812 -3.980070 1.666306 H -0.895328 -2.278760 1.495691 Methylamine-30water-NPT-pos-1_03434 FINAL SINGLE POINT ENERGY -95.739126483236 Magnitude (Debye) : 1.56296 N 1.223364 -2.443977 1.653192 H 1.867290 -3.108829 1.275616 H 1.350197 -1.591771 1.114204 C -0.097463 -3.003986 1.302517 H -0.141051 -3.111738 0.193964 H -0.323540 -3.954072 1.670527 H -0.896714 -2.274810 1.499362 Methylamine-30water-NPT-pos-1_03435 FINAL SINGLE POINT ENERGY -95.739827554160 Magnitude (Debye) : 1.49322 N 1.220821 -2.449433 1.651756 H 1.871044 -3.123392 1.280490 H 1.342371 -1.575661 1.152410 C -0.104528 -3.001743 1.301282 H -0.157875 -3.116576 0.190095 H -0.341085 -3.940847 1.685637 H -0.895683 -2.273691 1.507783 Methylamine-30water-NPT-pos-1_03436 FINAL SINGLE POINT ENERGY -95.741486076726 Magnitude (Debye) : 1.42988 N 1.217673 -2.455235 1.650688 H 1.877153 -3.137038 1.286693 H 1.334671 -1.559787 1.191368 C -0.111506 -2.997867 1.298296 H -0.173665 -3.122395 0.192412 H -0.358256 -3.941453 1.711435 H -0.893136 -2.273969 1.520598 Methylamine-30water-NPT-pos-1_03437 FINAL SINGLE POINT ENERGY -95.742673494226 Magnitude (Debye) : 1.37516 N 1.214010 -2.461561 1.649998 H 1.883045 -3.146429 1.294658 H 1.327881 -1.545012 1.230160 C -0.118370 -2.992975 1.293932 H -0.188373 -3.129247 0.200471 H -0.373336 -3.950331 1.744665 H -0.890378 -2.273926 1.537410 Methylamine-30water-NPT-pos-1_03438 FINAL SINGLE POINT ENERGY -95.742624683166 Magnitude (Debye) : 1.32706 N 1.209885 -2.468445 1.649691 H 1.887053 -3.149473 1.304338 H 1.322589 -1.532654 1.268262 C -0.125147 -2.987873 1.288854 H -0.202185 -3.137354 0.212078 H -0.384063 -3.959325 1.780413 H -0.888590 -2.272106 1.557673 Methylamine-30water-NPT-pos-1_03439 FINAL SINGLE POINT ENERGY -95.741875860269 Magnitude (Debye) : 1.28082 N 1.205275 -2.475766 1.649783 H 1.888919 -3.145883 1.315041 H 1.319160 -1.524094 1.305381 C -0.131866 -2.983188 1.283852 H -0.215510 -3.147020 0.223731 H -0.388713 -3.961615 1.813887 H -0.888287 -2.267806 1.580499 Methylamine-30water-NPT-pos-1_03440 FINAL SINGLE POINT ENERGY -95.741356701084 Magnitude (Debye) : 1.23132 N 1.200075 -2.483289 1.650313 H 1.889811 -3.137150 1.325514 H 1.317767 -1.520250 1.341267 C -0.138554 -2.979233 1.279684 H -0.228900 -3.158492 0.231683 H -0.386554 -3.953298 1.841435 H -0.889080 -2.261278 1.604513 Methylamine-30water-NPT-pos-1_03441 FINAL SINGLE POINT ENERGY -95.741602955043 Magnitude (Debye) : 1.17588 N 1.194137 -2.490739 1.651344 H 1.891840 -3.125987 1.334245 H 1.318421 -1.521150 1.375588 C -0.145227 -2.976046 1.276912 H -0.242882 -3.171722 0.233490 H -0.377881 -3.933523 1.860921 H -0.889911 -2.253503 1.627901 Methylamine-30water-NPT-pos-1_03442 FINAL SINGLE POINT ENERGY -95.742401357806 Magnitude (Debye) : 1.11597 N 1.187344 -2.497898 1.652934 H 1.897033 -3.115234 1.339937 H 1.321017 -1.525785 1.407891 C -0.151879 -2.973472 1.275768 H -0.257746 -3.186130 0.229268 H -0.363925 -3.904314 1.871914 H -0.889575 -2.245694 1.648664 Methylamine-30water-NPT-pos-1_03443 FINAL SINGLE POINT ENERGY -95.742808798560 Magnitude (Debye) : 1.05726 N 1.179717 -2.504688 1.655111 H 1.905994 -3.106604 1.342041 H 1.325363 -1.532317 1.437664 C -0.158462 -2.971239 1.276107 H -0.273432 -3.200569 0.221697 H -0.346748 -3.870434 1.875870 H -0.887247 -2.238796 1.664993 Methylamine-30water-NPT-pos-1_03444 FINAL SINGLE POINT ENERGY -95.741986179049 Magnitude (Debye) : 1.00761 N 1.171474 -2.511169 1.657842 H 1.917149 -3.100087 1.340990 H 1.331167 -1.538678 1.464452 C -0.164881 -2.968979 1.277481 H -0.289561 -3.213573 0.214732 H -0.329042 -3.839033 1.876155 H -0.882798 -2.233176 1.675600 Methylamine-30water-NPT-pos-1_03445 FINAL SINGLE POINT ENERGY -95.740413531521 Magnitude (Debye) : 0.97430 N 1.162993 -2.517446 1.661048 H 1.927292 -3.094483 1.337906 H 1.337973 -1.543376 1.487992 C -0.171008 -2.966307 1.279307 H -0.305569 -3.223752 0.212002 H -0.313679 -3.818237 1.877302 H -0.876894 -2.228547 1.679944 Methylamine-30water-NPT-pos-1_03446 FINAL SINGLE POINT ENERGY -95.739531739397 Magnitude (Debye) : 0.96208 N 1.154703 -2.523550 1.664635 H 1.933009 -3.088533 1.333995 H 1.345067 -1.546107 1.508270 C -0.176723 -2.963022 1.281121 H -0.320863 -3.230143 0.215698 H -0.302995 -3.813985 1.882902 H -0.870893 -2.224086 1.678303 Methylamine-30water-NPT-pos-1_03447 FINAL SINGLE POINT ENERGY -95.739677907538 Magnitude (Debye) : 0.97235 N 1.146973 -2.529385 1.668520 H 1.931999 -3.081776 1.330036 H 1.351466 -1.547744 1.525472 C -0.181951 -2.959321 1.282827 H -0.334932 -3.232404 0.226064 H -0.298259 -3.826622 1.893165 H -0.866573 -2.218718 1.671689 Methylamine-30water-NPT-pos-1_03448 FINAL SINGLE POINT ENERGY -95.739756372620 Magnitude (Debye) : 1.00217 N 1.140030 -2.534754 1.672666 H 1.923785 -3.074880 1.326109 H 1.356059 -1.549741 1.539877 C -0.186669 -2.955767 1.284732 H -0.347445 -3.230860 0.241335 H -0.299750 -3.850728 1.904750 H -0.865679 -2.211514 1.661582 Methylamine-30water-NPT-pos-1_03449 FINAL SINGLE POINT ENERGY -95.739112753568 Magnitude (Debye) : 1.04382 N 1.133926 -2.539423 1.677082 H 1.909772 -3.069520 1.321570 H 1.357842 -1.553324 1.551765 C -0.190903 -2.952979 1.287362 H -0.358270 -3.226396 0.258072 H -0.307196 -3.878379 1.913077 H -0.869364 -2.202141 1.649522 Methylamine-30water-NPT-pos-1_03450 FINAL SINGLE POINT ENERGY -95.738326974967 Magnitude (Debye) : 1.08664 N 1.128559 -2.543204 1.681823 H 1.892694 -3.067895 1.315262 H 1.356164 -1.558882 1.561351 C -0.194738 -2.951375 1.291243 H -0.367423 -3.220186 0.272023 H -0.320075 -3.902398 1.914534 H -0.877750 -2.191202 1.636757 Methylamine-30water-NPT-pos-1_03451 FINAL SINGLE POINT ENERGY -95.738422531679 Magnitude (Debye) : 1.12089 N 1.123750 -2.546029 1.686963 H 1.875420 -3.071902 1.306028 H 1.350885 -1.565735 1.568742 C -0.198340 -2.951097 1.296723 H -0.374871 -3.213249 0.279567 H -0.337728 -3.917852 1.907340 H -0.889845 -2.180240 1.624109 Methylamine-30water-NPT-pos-1_03452 FINAL SINGLE POINT ENERGY -95.739804293461 Magnitude (Debye) : 1.14149 N 1.119363 -2.548009 1.692554 H 1.859519 -3.082154 1.293400 H 1.342394 -1.572310 1.573896 C -0.201948 -2.952080 1.303847 H -0.380291 -3.206005 0.279244 H -0.359423 -3.922389 1.891555 H -0.903905 -2.171324 1.612084 Methylamine-30water-NPT-pos-1_03453 FINAL SINGLE POINT ENERGY -95.741760255725 Magnitude (Debye) : 1.14984 N 1.115373 -2.549425 1.698589 H 1.844515 -3.097430 1.278072 H 1.331469 -1.576733 1.576632 C -0.205836 -2.954114 1.312303 H -0.382970 -3.198123 0.272405 H -0.384442 -3.916283 1.868889 H -0.918004 -2.166413 1.601076 Methylamine-30water-NPT-pos-1_03454 FINAL SINGLE POINT ENERGY -95.743077180301 Magnitude (Debye) : 1.15316 N 1.111847 -2.550638 1.705009 H 1.828490 -3.115041 1.261718 H 1.319000 -1.577703 1.576686 C -0.210237 -2.956860 1.321483 H -0.381978 -3.188803 0.262463 H -0.412241 -3.902521 1.842515 H -0.930577 -2.166771 1.591521 Methylamine-30water-NPT-pos-1_03455 FINAL SINGLE POINT ENERGY -95.743092196273 Magnitude (Debye) : 1.16177 N 1.108860 -2.551953 1.711735 H 1.809460 -3.131868 1.246293 H 1.305713 -1.575260 1.573834 C -0.215273 -2.959837 1.330631 H -0.376505 -3.177245 0.253400 H -0.442644 -3.886700 1.816761 H -0.940793 -2.172577 1.583959 Methylamine-30water-NPT-pos-1_03456 FINAL SINGLE POINT ENERGY -95.742331731755 Magnitude (Debye) : 1.18521 N 1.106422 -2.553527 1.718701 H 1.786520 -3.145387 1.233289 H 1.292051 -1.570956 1.568011 C -0.220909 -2.962497 1.339013 H -0.366139 -3.163008 0.248469 H -0.475855 -3.875901 1.796235 H -0.948737 -2.182794 1.579033 Methylamine-30water-NPT-pos-1_03457 FINAL SINGLE POINT ENERGY -95.741937525399 Magnitude (Debye) : 1.22885 N 1.104438 -2.555368 1.725888 H 1.760320 -3.154289 1.223279 H 1.278235 -1.567269 1.559370 C -0.226996 -2.964436 1.346112 H -0.351015 -3.146167 0.249482 H -0.511910 -3.875765 1.784213 H -0.955365 -2.195319 1.577460 Methylamine-30water-NPT-pos-1_03458 FINAL SINGLE POINT ENERGY -95.742077055115 Magnitude (Debye) : 1.29195 N 1.102707 -2.557376 1.733335 H 1.732934 -3.158663 1.215789 H 1.264428 -1.566608 1.548251 C -0.233384 -2.965644 1.351775 H -0.331821 -3.127309 0.256561 H -0.549668 -3.887141 1.781106 H -0.962208 -2.207467 1.579948 Methylamine-30water-NPT-pos-1_03459 FINAL SINGLE POINT ENERGY -95.741838450053 Magnitude (Debye) : 1.36744 N 1.100956 -2.559422 1.741128 H 1.707309 -3.159778 1.209503 H 1.250862 -1.570440 1.535101 C -0.240017 -2.966493 1.356218 H -0.309732 -3.107424 0.268153 H -0.586397 -3.905650 1.784549 H -0.970755 -2.216759 1.587033 Methylamine-30water-NPT-pos-1_03460 FINAL SINGLE POINT ENERGY -95.740779699349 Magnitude (Debye) : 1.44440 N 1.098901 -2.561421 1.749375 H 1.686364 -3.159420 1.202856 H 1.237888 -1.578816 1.520358 C -0.246948 -2.967459 1.359896 H -0.286261 -3.087706 0.281318 H -0.618578 -3.924606 1.790972 H -0.981696 -2.221777 1.598857 Methylamine-30water-NPT-pos-1_03461 FINAL SINGLE POINT ENERGY -95.739428772627 Magnitude (Debye) : 1.51243 N 1.096329 -2.563406 1.758150 H 1.671974 -3.158950 1.194896 H 1.225938 -1.590393 1.504363 C -0.254295 -2.968862 1.363347 H -0.263070 -3.069283 0.292467 H -0.643080 -3.938140 1.797099 H -0.994436 -2.222635 1.614970 Methylamine-30water-NPT-pos-1_03462 FINAL SINGLE POINT ENERGY -95.738517213221 Magnitude (Debye) : 1.56531 N 1.093149 -2.565545 1.767435 H 1.664318 -3.158581 1.186009 H 1.215430 -1.602962 1.487346 C -0.262180 -2.970780 1.367038 H -0.241793 -3.052965 0.298633 H -0.657867 -3.942713 1.800668 H -1.007239 -2.220766 1.634325 Methylamine-30water-NPT-pos-1_03463 FINAL SINGLE POINT ENERGY -95.738296381191 Magnitude (Debye) : 1.60208 N 1.089392 -2.568070 1.777110 H 1.662034 -3.157437 1.177913 H 1.206638 -1.614370 1.469580 C -0.270657 -2.973083 1.371228 H -0.223951 -3.039108 0.298806 H -0.662258 -3.937520 1.800634 H -1.017907 -2.218188 1.655470 Methylamine-30water-NPT-pos-1_03464 FINAL SINGLE POINT ENERGY -95.738372849414 Magnitude (Debye) : 1.62592 N 1.085160 -2.571147 1.786967 H 1.663026 -3.154314 1.172949 H 1.199595 -1.623471 1.451642 C -0.279641 -2.975480 1.375891 H -0.210958 -3.027676 0.294451 H -0.656994 -3.924564 1.797242 H -1.024568 -2.216705 1.676869 Methylamine-30water-NPT-pos-1_03465 FINAL SINGLE POINT ENERGY -95.738104213999 Magnitude (Debye) : 1.64202 N 1.080565 -2.574793 1.796770 H 1.665346 -3.148510 1.173160 H 1.194071 -1.630549 1.434641 C -0.288871 -2.977540 1.380759 H -0.204073 -3.018413 0.288755 H -0.644206 -3.908637 1.792043 H -1.026230 -2.217374 1.697214 Methylamine-30water-NPT-pos-1_03466 FINAL SINGLE POINT ENERGY -95.737385291226 Magnitude (Debye) : 1.65532 N 1.075691 -2.578863 1.806291 H 1.667782 -3.140310 1.179650 H 1.189656 -1.636933 1.420161 C -0.297929 -2.978747 1.385429 H -0.204266 -3.011003 0.285193 H -0.627083 -3.896736 1.787645 H -1.023031 -2.220292 1.715673 Methylamine-30water-NPT-pos-1_03467 FINAL SINGLE POINT ENERGY -95.737120591476 Magnitude (Debye) : 1.66872 N 1.070561 -2.583111 1.815363 H 1.670086 -3.131046 1.192327 H 1.185910 -1.644100 1.409936 C -0.306343 -2.978655 1.389527 H -0.212048 -3.005140 0.286283 H -0.608929 -3.895959 1.786800 H -1.016233 -2.224645 1.732037 Methylamine-30water-NPT-pos-1_03468 FINAL SINGLE POINT ENERGY -95.738024252834 Magnitude (Debye) : 1.68220 N 1.065138 -2.587272 1.823896 H 1.672886 -3.122842 1.210011 H 1.182487 -1.652844 1.405414 C -0.313725 -2.977173 1.392886 H -0.227374 -3.000558 0.292878 H -0.591810 -3.909778 1.790807 H -1.007981 -2.228976 1.746755 Methylamine-30water-NPT-pos-1_03469 FINAL SINGLE POINT ENERGY -95.739375012923 Magnitude (Debye) : 1.69301 N 1.059345 -2.591128 1.831880 H 1.677290 -3.118075 1.230896 H 1.179236 -1.662837 1.407402 C -0.319864 -2.974728 1.395659 H -0.249655 -2.997031 0.303966 H -0.575956 -3.935486 1.798485 H -1.000798 -2.231674 1.760786 Methylamine-30water-NPT-pos-1_03470 FINAL SINGLE POINT ENERGY -95.740142856738 Magnitude (Debye) : 1.69629 N 1.053113 -2.594575 1.839347 H 1.684206 -3.118649 1.253301 H 1.176244 -1.672624 1.415906 C -0.324707 -2.972094 1.398266 H -0.277869 -2.994367 0.316909 H -0.560591 -3.965757 1.806929 H -0.996849 -2.231649 1.775246 Methylamine-30water-NPT-pos-1_03471 FINAL SINGLE POINT ENERGY -95.740368201528 Magnitude (Debye) : 1.68628 N 1.046435 -2.597646 1.846325 H 1.693592 -3.125295 1.276383 H 1.173839 -1.680029 1.430196 C -0.328307 -2.970018 1.401239 H -0.310751 -2.992370 0.328216 H -0.545097 -3.992524 1.813155 H -0.997205 -2.228953 1.790918 Methylamine-30water-NPT-pos-1_03472 FINAL SINGLE POINT ENERGY -95.740782648843 Magnitude (Debye) : 1.65820 N 1.039402 -2.600479 1.852805 H 1.704126 -3.137285 1.300349 H 1.172508 -1.682918 1.449115 C -0.330799 -2.968973 1.405044 H -0.346972 -2.990779 0.334895 H -0.529498 -4.009747 1.815164 H -1.001513 -2.224985 1.807914 Methylamine-30water-NPT-pos-1_03473 FINAL SINGLE POINT ENERGY -95.741815894769 Magnitude (Debye) : 1.60992 N 1.032181 -2.603228 1.858738 H 1.713586 -3.152735 1.326019 H 1.172741 -1.680151 1.471548 C -0.332372 -2.969107 1.409935 H -0.385177 -2.989222 0.335918 H -0.514415 -4.014424 1.812240 H -1.008297 -2.222055 1.825696 Methylamine-30water-NPT-pos-1_03474 FINAL SINGLE POINT ENERGY -95.743165860323 Magnitude (Debye) : 1.54295 N 1.024973 -2.605964 1.864070 H 1.719689 -3.169321 1.354098 H 1.174855 -1.672291 1.496776 C -0.333249 -2.970292 1.415865 H -0.423856 -2.987209 0.332846 H -0.500884 -4.006777 1.804901 H -1.015657 -2.222578 1.843401 Methylamine-30water-NPT-pos-1_03475 FINAL SINGLE POINT ENERGY -95.744058936098 Magnitude (Debye) : 1.46260 N 1.017959 -2.608628 1.868771 H 1.720913 -3.185009 1.384623 H 1.178881 -1.661576 1.524514 C -0.333646 -2.972177 1.422529 H -0.461235 -2.984194 0.329071 H -0.490196 -3.990253 1.794792 H -1.021945 -2.228334 1.860236 Methylamine-30water-NPT-pos-1_03476 FINAL SINGLE POINT ENERGY -95.743979462699 Magnitude (Debye) : 1.37704 N 1.011266 -2.611053 1.872878 H 1.716988 -3.198561 1.416767 H 1.184585 -1.651141 1.554633 C -0.333747 -2.974233 1.429467 H -0.495346 -2.979669 0.328301 H -0.483744 -3.971289 1.784498 H -1.026222 -2.240007 1.875786 Methylamine-30water-NPT-pos-1_03477 FINAL SINGLE POINT ENERGY -95.743382207533 Magnitude (Debye) : 1.29527 N 1.004947 -2.613033 1.876505 H 1.708986 -3.209771 1.448945 H 1.191590 -1.643899 1.586816 C -0.333684 -2.975861 1.436201 H -0.524287 -2.973248 0.333245 H -0.482778 -3.958068 1.777008 H -1.028469 -2.257041 1.890190 Methylamine-30water-NPT-pos-1_03478 FINAL SINGLE POINT ENERGY -95.743367251373 Magnitude (Debye) : 1.22475 N 0.998984 -2.614392 1.879834 H 1.699046 -3.219384 1.479156 H 1.199507 -1.641599 1.620385 C -0.333538 -2.976624 1.442375 H -0.546513 -2.964717 0.344920 H -0.487958 -3.957402 1.774585 H -1.029581 -2.277754 1.904183 Methylamine-30water-NPT-pos-1_03479 FINAL SINGLE POINT ENERGY -95.744142720709 Magnitude (Debye) : 1.16949 N 0.993321 -2.615054 1.883083 H 1.689690 -3.228634 1.505491 H 1.208058 -1.644306 1.654299 C -0.333384 -2.976541 1.447889 H -0.561081 -2.954068 0.362464 H -0.498822 -3.970867 1.777521 H -1.031132 -2.299734 1.918987 Methylamine-30water-NPT-pos-1_03480 FINAL SINGLE POINT ENERGY -95.744626064610 Magnitude (Debye) : 1.12902 N 0.987925 -2.615107 1.886460 H 1.682854 -3.238478 1.526675 H 1.217154 -1.650357 1.687299 C -0.333323 -2.976116 1.452934 H -0.567807 -2.941466 0.383260 H -0.513660 -3.993866 1.783967 H -1.034820 -2.320514 1.935939 Methylamine-30water-NPT-pos-1_03481 FINAL SINGLE POINT ENERGY -95.744061444404 Magnitude (Debye) : 1.09884 N 0.982844 -2.614810 1.890130 H 1.679097 -3.248862 1.542388 H 1.226867 -1.656895 1.718122 C -0.333504 -2.976032 1.457917 H -0.567292 -2.927161 0.403375 H -0.530013 -4.018684 1.791057 H -1.041698 -2.338343 1.955910 Methylamine-30water-NPT-pos-1_03482 FINAL SINGLE POINT ENERGY -95.742924298984 Magnitude (Debye) : 1.07278 N 0.978212 -2.614519 1.894197 H 1.677519 -3.258581 1.553157 H 1.237248 -1.661003 1.745746 C -0.334120 -2.976815 1.463327 H -0.560738 -2.911375 0.418539 H -0.545400 -4.038187 1.796142 H -1.051544 -2.352688 1.978757 Methylamine-30water-NPT-pos-1_03483 FINAL SINGLE POINT ENERGY -95.742167736696 Magnitude (Debye) : 1.04625 N 0.974223 -2.614540 1.898719 H 1.676457 -3.265831 1.559921 H 1.248015 -1.661103 1.769568 C -0.335399 -2.978690 1.469578 H -0.549546 -2.894265 0.425678 H -0.557808 -4.047752 1.797392 H -1.062848 -2.364151 2.003178 Methylamine-30water-NPT-pos-1_03484 FINAL SINGLE POINT ENERGY -95.742194636459 Magnitude (Debye) : 1.01835 N 0.971075 -2.615013 1.903730 H 1.674409 -3.269029 1.563551 H 1.258312 -1.657757 1.789402 C -0.337566 -2.981579 1.476843 H -0.534911 -2.876018 0.424402 H -0.565931 -4.045772 1.793931 H -1.073411 -2.373883 2.027089 Methylamine-30water-NPT-pos-1_03485 FINAL SINGLE POINT ENERGY -95.742536511742 Magnitude (Debye) : 0.99234 N 0.968922 -2.615892 1.909271 H 1.670697 -3.267440 1.564528 H 1.266798 -1.653248 1.805318 C -0.340771 -2.985149 1.484984 H -0.517695 -2.857005 0.417360 H -0.569286 -4.033707 1.785829 H -1.081169 -2.382918 2.048281 Methylamine-30water-NPT-pos-1_03486 FINAL SINGLE POINT ENERGY -95.742371529865 Magnitude (Debye) : 0.97472 N 0.967824 -2.617019 1.915399 H 1.665694 -3.261413 1.562818 H 1.272031 -1.650269 1.817480 C -0.345016 -2.988847 1.493598 H -0.498645 -2.837847 0.409098 H -0.568278 -4.016056 1.774068 H -1.084827 -2.391738 2.065032 Methylamine-30water-NPT-pos-1_03487 FINAL SINGLE POINT ENERGY -95.741435789022 Magnitude (Debye) : 0.97337 N 0.967729 -2.618226 1.922194 H 1.660646 -3.252244 1.557939 H 1.272910 -1.650619 1.826051 C -0.350108 -2.991962 1.502149 H -0.478653 -2.819309 0.404293 H -0.564140 -3.999963 1.760377 H -1.084186 -2.400121 2.076521 Methylamine-30water-NPT-pos-1_03488 FINAL SINGLE POINT ENERGY -95.740536635616 Magnitude (Debye) : 0.99518 N 0.968497 -2.619417 1.929742 H 1.657125 -3.241664 1.549203 H 1.268967 -1.654450 1.831167 C -0.355682 -2.993775 1.510112 H -0.458844 -2.802128 0.406376 H -0.558532 -3.993473 1.746711 H -1.080196 -2.407202 2.083005 Methylamine-30water-NPT-pos-1_03489 FINAL SINGLE POINT ENERGY -95.740711561682 Magnitude (Debye) : 1.04357 N 0.969957 -2.620632 1.938112 H 1.656249 -3.231100 1.536131 H 1.260437 -1.660163 1.832921 C -0.361297 -2.993870 1.517110 H -0.440489 -2.786856 0.416821 H -0.552727 -4.001862 1.734352 H -1.074781 -2.411700 2.085762 Methylamine-30water-NPT-pos-1_03490 FINAL SINGLE POINT ENERGY -95.741640626785 Magnitude (Debye) : 1.11651 N 0.971967 -2.622051 1.947325 H 1.658013 -3.221023 1.518862 H 1.248086 -1.664970 1.831376 C -0.366548 -2.992398 1.523019 H -0.424843 -2.773733 0.434894 H -0.546951 -4.024104 1.723286 H -1.070363 -2.412314 2.086757 Methylamine-30water-NPT-pos-1_03491 FINAL SINGLE POINT ENERGY -95.742059706926 Magnitude (Debye) : 1.20626 N 0.974456 -2.623919 1.957335 H 1.661182 -3.210819 1.498328 H 1.232835 -1.666110 1.826632 C -0.371121 -2.990011 1.527977 H -0.412979 -2.762589 0.457702 H -0.540633 -4.053268 1.712610 H -1.069105 -2.408250 2.088008 Methylamine-30water-NPT-pos-1_03492 FINAL SINGLE POINT ENERGY -95.741547684257 Magnitude (Debye) : 1.30174 N 0.977418 -2.626404 1.968022 H 1.663818 -3.199253 1.476052 H 1.215347 -1.662323 1.818989 C -0.374820 -2.987496 1.532343 H -0.405640 -2.752799 0.480616 H -0.533187 -4.080432 1.701457 H -1.072061 -2.399755 2.090839 Methylamine-30water-NPT-pos-1_03493 FINAL SINGLE POINT ENERGY -95.740757531676 Magnitude (Debye) : 1.39235 N 0.980866 -2.629485 1.979208 H 1.664078 -3.185164 1.453690 H 1.195862 -1.654706 1.809138 C -0.377566 -2.985450 1.536598 H -0.403165 -2.743413 0.498407 H -0.524509 -4.098225 1.689519 H -1.078704 -2.388327 2.095414 Methylamine-30water-NPT-pos-1_03494 FINAL SINGLE POINT ENERGY -95.740551234049 Magnitude (Debye) : 1.47094 N 0.984770 -2.632946 1.990669 H 1.660847 -3.168008 1.432581 H 1.174419 -1.646237 1.798240 C -0.379381 -2.984139 1.541174 H -0.405464 -2.733528 0.507179 H -0.515043 -4.102403 1.677059 H -1.087202 -2.376386 2.100869 Methylamine-30water-NPT-pos-1_03495 FINAL SINGLE POINT ENERGY -95.741093821561 Magnitude (Debye) : 1.53460 N 0.989023 -2.636463 2.002167 H 1.654016 -3.148083 1.413460 H 1.151232 -1.640364 1.787804 C -0.380331 -2.983495 1.546259 H -0.412055 -2.722779 0.506269 H -0.505661 -4.092232 1.664754 H -1.095202 -2.366553 2.105905 Methylamine-30water-NPT-pos-1_03496 FINAL SINGLE POINT ENERGY -95.741613922490 Magnitude (Debye) : 1.58412 N 0.993428 -2.639708 2.013484 H 1.644443 -3.126473 1.396393 H 1.126914 -1.639585 1.779444 C -0.380472 -2.983154 1.551725 H -0.422105 -2.711538 0.498623 H -0.497547 -4.070551 1.653518 H -1.100651 -2.360922 2.109426 Methylamine-30water-NPT-pos-1_03497 FINAL SINGLE POINT ENERGY -95.741184338905 Magnitude (Debye) : 1.62311 N 0.997732 -2.642433 2.024440 H 1.633627 -3.104760 1.380942 H 1.102477 -1.644601 1.774606 C -0.379820 -2.982514 1.557217 H -0.434483 -2.700669 0.489273 H -0.492068 -4.043677 1.644361 H -1.102343 -2.360588 2.110976 Methylamine-30water-NPT-pos-1_03498 FINAL SINGLE POINT ENERGY -95.739857040432 Magnitude (Debye) : 1.65650 N 1.001678 -2.644524 2.034894 H 1.623205 -3.084582 1.366553 H 1.079186 -1.654059 1.774355 C -0.378341 -2.980867 1.562318 H -0.447877 -2.691078 0.483215 H -0.490585 -4.020441 1.638211 H -1.100184 -2.365440 2.110940 Methylamine-30water-NPT-pos-1_03499 FINAL SINGLE POINT ENERGY -95.738845605550 Magnitude (Debye) : 1.68837 N 1.005058 -2.646028 2.044732 H 1.614410 -3.067194 1.353051 H 1.058344 -1.664831 1.779242 C -0.375966 -2.977661 1.566684 H -0.460946 -2.683386 0.483943 H -0.494115 -4.009216 1.635672 H -1.095229 -2.374199 2.110562 Methylamine-30water-NPT-pos-1_03500 FINAL SINGLE POINT ENERGY -95.738982006717 Magnitude (Debye) : 1.72002 N 1.007751 -2.647121 2.053838 H 1.607765 -3.053178 1.340962 H 1.041105 -1.672878 1.789342 C -0.372637 -2.972860 1.570124 H -0.472481 -2.677783 0.492803 H -0.502850 -4.013365 1.636796 H -1.089465 -2.384725 2.111754 Methylamine-30water-NPT-pos-1_03501 FINAL SINGLE POINT ENERGY -95.739613887264 Magnitude (Debye) : 1.74914 N 1.009723 -2.648012 2.062087 H 1.603146 -3.042435 1.331454 H 1.028353 -1.674693 1.804508 C -0.368359 -2.967065 1.572648 H -0.481551 -2.673982 0.508860 H -0.515855 -4.029042 1.641102 H -1.085195 -2.394653 2.116616 Methylamine-30water-NPT-pos-1_03502 FINAL SINGLE POINT ENERGY -95.739831162220 Magnitude (Debye) : 1.77027 N 1.011001 -2.648822 2.069346 H 1.600140 -3.034403 1.325885 H 1.020694 -1.668863 1.824691 C -0.363254 -2.961211 1.574499 H -0.487632 -2.671214 0.529033 H -0.531305 -4.047951 1.647803 H -1.084045 -2.402231 2.126650 Methylamine-30water-NPT-pos-1_03503 FINAL SINGLE POINT ENERGY -95.739612694191 Magnitude (Debye) : 1.77659 N 1.011637 -2.649508 2.075505 H 1.598436 -3.028338 1.325243 H 1.018489 -1.656784 1.850079 C -0.357575 -2.956135 1.576147 H -0.490678 -2.668304 0.548654 H -0.547053 -4.061807 1.656056 H -1.086054 -2.406971 2.142007 Methylamine-30water-NPT-pos-1_03504 FINAL SINGLE POINT ENERGY -95.739575420537 Magnitude (Debye) : 1.76240 N 1.011685 -2.649891 2.080522 H 1.598091 -3.023571 1.329757 H 1.021871 -1.642014 1.880880 C -0.351678 -2.952336 1.578188 H -0.491064 -2.663939 0.562743 H -0.561131 -4.064963 1.665092 H -1.089522 -2.409612 2.161280 Methylamine-30water-NPT-pos-1_03505 FINAL SINGLE POINT ENERGY -95.740360622876 Magnitude (Debye) : 1.72496 N 1.011192 -2.649749 2.084454 H 1.599613 -3.019656 1.338802 H 1.030712 -1.628758 1.916985 C -0.345952 -2.949933 1.581135 H -0.489321 -2.657178 0.567983 H -0.572038 -4.055164 1.674263 H -1.091779 -2.411455 2.182011 Methylamine-30water-NPT-pos-1_03506 FINAL SINGLE POINT ENERGY -95.741885924805 Magnitude (Debye) : 1.66519 N 1.010203 -2.648908 2.087456 H 1.603837 -3.016396 1.351113 H 1.044590 -1.620421 1.957771 C -0.340739 -2.948686 1.585199 H -0.485823 -2.647945 0.564410 H -0.578926 -4.033584 1.683065 H -1.090273 -2.413574 2.201531 Methylamine-30water-NPT-pos-1_03507 FINAL SINGLE POINT ENERGY -95.743216814944 Magnitude (Debye) : 1.58769 N 1.008782 -2.647316 2.089756 H 1.611616 -3.013746 1.365242 H 1.062803 -1.618710 2.002128 C -0.336260 -2.948043 1.590233 H -0.480687 -2.637106 0.555403 H -0.581741 -4.004747 1.691200 H -1.083399 -2.416318 2.217702 Methylamine-30water-NPT-pos-1_03508 FINAL SINGLE POINT ENERGY -95.743506243579 Magnitude (Debye) : 1.50041 N 1.007038 -2.645074 2.091596 H 1.623410 -3.011629 1.380096 H 1.084446 -1.623287 2.048663 C -0.332568 -2.947228 1.595839 H -0.473942 -2.626074 0.545968 H -0.581297 -3.976126 1.698632 H -1.070908 -2.419172 2.229375 Methylamine-30water-NPT-pos-1_03509 FINAL SINGLE POINT ENERGY -95.743046332097 Magnitude (Debye) : 1.41330 N 1.005140 -2.642435 2.093189 H 1.638944 -3.009776 1.395300 H 1.108528 -1.631952 2.095975 C -0.329540 -2.945419 1.601527 H -0.465757 -2.616273 0.540718 H -0.579014 -3.956500 1.705545 H -1.053982 -2.420866 2.236595 Methylamine-30water-NPT-pos-1_03510 FINAL SINGLE POINT ENERGY -95.742975056651 Magnitude (Debye) : 1.33573 N 1.003316 -2.639743 2.094687 H 1.657154 -3.007694 1.411175 H 1.134070 -1.641498 2.142914 C -0.326956 -2.942060 1.606857 H -0.456553 -2.608768 0.542593 H -0.576104 -3.952339 1.712090 H -1.035037 -2.419658 2.240545 Methylamine-30water-NPT-pos-1_03511 FINAL SINGLE POINT ENERGY -95.743546519817 Magnitude (Debye) : 1.27388 N 1.001837 -2.637316 2.096192 H 1.676459 -3.004816 1.428333 H 1.160075 -1.649136 2.188680 C -0.324616 -2.937162 1.611540 H -0.446991 -2.604088 0.552329 H -0.572621 -3.963946 1.718071 H -1.017183 -2.413798 2.243167 Methylamine-30water-NPT-pos-1_03512 FINAL SINGLE POINT ENERGY -95.743790102878 Magnitude (Debye) : 1.22871 N 1.000987 -2.635323 2.097797 H 1.695240 -3.000726 1.447159 H 1.185377 -1.653890 2.232651 C -0.322415 -2.931277 1.615507 H -0.437907 -2.602142 0.568378 H -0.567444 -3.985231 1.722961 H -1.003330 -2.402144 2.246426 Methylamine-30water-NPT-pos-1_03513 FINAL SINGLE POINT ENERGY -95.743023487446 Magnitude (Debye) : 1.19552 N 1.001031 -2.633741 2.099620 H 1.712280 -2.995357 1.467437 H 1.208525 -1.656947 2.274113 C -0.320341 -2.925149 1.618942 H -0.430225 -2.602198 0.587129 H -0.559235 -4.007393 1.726265 H -0.995155 -2.384774 2.251397 Methylamine-30water-NPT-pos-1_03514 FINAL SINGLE POINT ENERGY -95.741611213901 Magnitude (Debye) : 1.16629 N 1.002166 -2.632411 2.101824 H 1.727048 -2.989085 1.488258 H 1.227927 -1.660700 2.312174 C -0.318455 -2.919376 1.622245 H -0.424841 -2.603035 0.603639 H -0.547282 -4.022701 1.727812 H -0.992533 -2.363232 2.257722 Methylamine-30water-NPT-pos-1_03515 FINAL SINGLE POINT ENERGY -95.740553324871 Magnitude (Debye) : 1.13356 N 1.004494 -2.631148 2.104597 H 1.739710 -2.982658 1.508187 H 1.242200 -1.667250 2.345955 C -0.316845 -2.914262 1.625890 H -0.422445 -2.603340 0.613157 H -0.531766 -4.026294 1.727792 H -0.993818 -2.340158 2.263831 Methylamine-30water-NPT-pos-1_03516 FINAL SINGLE POINT ENERGY -95.740534327907 Magnitude (Debye) : 1.09376 N 1.007998 -2.629829 2.108106 H 1.750893 -2.976996 1.525629 H 1.250529 -1.677258 2.374877 C -0.315582 -2.909786 1.630194 H -0.423303 -2.602305 0.613181 H -0.513670 -4.016629 1.726657 H -0.996716 -2.318489 2.267730 Methylamine-30water-NPT-pos-1_03517 FINAL SINGLE POINT ENERGY -95.741166007999 Magnitude (Debye) : 1.04853 N 1.012568 -2.628454 2.112456 H 1.761230 -2.972891 1.539283 H 1.252891 -1.689472 2.398899 C -0.314675 -2.905640 1.635149 H -0.427111 -2.600005 0.604771 H -0.494606 -3.995495 1.725033 H -0.999156 -2.300690 2.267804 Methylamine-30water-NPT-pos-1_03518 FINAL SINGLE POINT ENERGY -95.741381579044 Magnitude (Debye) : 1.00437 N 1.018042 -2.627154 2.117661 H 1.770907 -2.970710 1.548524 H 1.250058 -1.700949 2.418584 C -0.314050 -2.901286 1.640435 H -0.433035 -2.597239 0.591980 H -0.476635 -3.967916 1.723650 H -0.999832 -2.288259 2.263322 Methylamine-30water-NPT-pos-1_03519 FINAL SINGLE POINT ENERGY -95.740764883276 Magnitude (Debye) : 0.97078 N 1.024248 -2.626149 2.123646 H 1.779457 -2.970246 1.553515 H 1.243340 -1.708013 2.434871 C -0.313542 -2.896066 1.645562 H -0.439933 -2.594996 0.579903 H -0.461991 -3.941519 1.723283 H -0.998474 -2.281494 2.254657 Methylamine-30water-NPT-pos-1_03520 FINAL SINGLE POINT ENERGY -95.740205962198 Magnitude (Debye) : 0.95725 N 1.031034 -2.625630 2.130290 H 1.785954 -2.970768 1.554992 H 1.234116 -1.707873 2.448524 C -0.312906 -2.889413 1.650037 H -0.446593 -2.594006 0.572835 H -0.452630 -3.924371 1.724600 H -0.995910 -2.279457 2.243299 Methylamine-30water-NPT-pos-1_03521 FINAL SINGLE POINT ENERGY -95.740647909657 Magnitude (Debye) : 0.97022 N 1.038270 -2.625639 2.137482 H 1.789468 -2.971240 1.553861 H 1.223402 -1.700172 2.459515 C -0.311870 -2.881161 1.653473 H -0.451924 -2.594543 0.573258 H -0.449663 -3.921130 1.727943 H -0.993924 -2.280172 2.231653 Methylamine-30water-NPT-pos-1_03522 FINAL SINGLE POINT ENERGY -95.741648238558 Magnitude (Debye) : 1.01093 N 1.045824 -2.626033 2.145161 H 1.789517 -2.970613 1.550801 H 1.211786 -1.687302 2.466880 C -0.310190 -2.871734 1.655678 H -0.455073 -2.596389 0.581470 H -0.453029 -3.930154 1.733199 H -0.994749 -2.281171 2.222521 Methylamine-30water-NPT-pos-1_03523 FINAL SINGLE POINT ENERGY -95.742165383763 Magnitude (Debye) : 1.07432 N 1.053529 -2.626554 2.153308 H 1.786294 -2.968063 1.546054 H 1.199725 -1.673175 2.469217 C -0.307711 -2.861974 1.656715 H -0.455510 -2.598872 0.595578 H -0.461694 -3.944719 1.739894 H -1.000097 -2.280392 2.218228 Methylamine-30water-NPT-pos-1_03524 FINAL SINGLE POINT ENERGY -95.741948678256 Magnitude (Debye) : 1.15018 N 1.061169 -2.626951 2.161915 H 1.780600 -2.963112 1.539440 H 1.187850 -1.661413 2.465407 C -0.304423 -2.852744 1.656941 H -0.453079 -2.600924 0.611764 H -0.474148 -3.956892 1.747411 H -1.010082 -2.277063 2.219690 Methylamine-30water-NPT-pos-1_03525 FINAL SINGLE POINT ENERGY -95.741487784847 Magnitude (Debye) : 1.22709 N 1.068503 -2.627079 2.170953 H 1.773530 -2.955599 1.530588 H 1.177063 -1.654023 2.455109 C -0.300473 -2.844650 1.656956 H -0.447965 -2.601243 0.625099 H -0.488817 -3.960514 1.755143 H -1.022796 -2.271923 2.226039 Methylamine-30water-NPT-pos-1_03526 FINAL SINGLE POINT ENERGY -95.741481667143 Magnitude (Debye) : 1.29678 N 1.075309 -2.626940 2.180342 H 1.766054 -2.945552 1.519303 H 1.168437 -1.650853 2.438893 C -0.296122 -2.837966 1.657418 H -0.440499 -2.598635 0.631149 H -0.504300 -3.952324 1.762548 H -1.034961 -2.266584 2.235096 Methylamine-30water-NPT-pos-1_03527 FINAL SINGLE POINT ENERGY -95.742221287654 Magnitude (Debye) : 1.35609 N 1.081424 -2.626684 2.189937 H 1.758676 -2.933089 1.505902 H 1.163011 -1.649784 2.418100 C -0.291665 -2.832671 1.658791 H -0.430861 -2.592454 0.628021 H -0.519519 -3.932102 1.769186 H -1.043135 -2.262574 2.244296 Methylamine-30water-NPT-pos-1_03528 FINAL SINGLE POINT ENERGY -95.743217028846 Magnitude (Debye) : 1.40638 N 1.086769 -2.626536 2.199533 H 1.751363 -2.918415 1.491347 H 1.161563 -1.647662 2.394460 C -0.287354 -2.828481 1.661185 H -0.418905 -2.582873 0.617476 H -0.533852 -3.902584 1.774767 H -1.044730 -2.260648 2.251490 Methylamine-30water-NPT-pos-1_03529 FINAL SINGLE POINT ENERGY -95.743645352546 Magnitude (Debye) : 1.45180 N 1.091337 -2.626676 2.208897 H 1.743754 -2.901928 1.477056 H 1.164423 -1.641873 2.369612 C -0.283321 -2.824902 1.664378 H -0.404295 -2.570769 0.604099 H -0.547283 -3.869264 1.779210 H -1.038582 -2.260503 2.255445 Methylamine-30water-NPT-pos-1_03530 FINAL SINGLE POINT ENERGY -95.743181913274 Magnitude (Debye) : 1.49740 N 1.095175 -2.627110 2.217802 H 1.735511 -2.884319 1.464523 H 1.171390 -1.631888 2.344795 C -0.279529 -2.821322 1.667967 H -0.386804 -2.557325 0.593240 H -0.560430 -3.839578 1.782646 H -1.025148 -2.260764 2.256068 Methylamine-30water-NPT-pos-1_03531 FINAL SINGLE POINT ENERGY -95.742363864429 Magnitude (Debye) : 1.54719 N 1.098358 -2.627637 2.226050 H 1.726610 -2.866619 1.454893 H 1.181765 -1.619662 2.320906 C -0.275785 -2.817205 1.671528 H -0.366529 -2.543673 0.589184 H -0.574178 -3.820719 1.785270 H -1.006431 -2.259194 2.254418 Methylamine-30water-NPT-pos-1_03532 FINAL SINGLE POINT ENERGY -95.741906725180 Magnitude (Debye) : 1.60223 N 1.100970 -2.627934 2.233478 H 1.717490 -2.850150 1.448703 H 1.194516 -1.608556 2.298786 C -0.271837 -2.812352 1.674749 H -0.343921 -2.530659 0.594160 H -0.588818 -3.816314 1.787052 H -0.985557 -2.253145 2.252427 Methylamine-30water-NPT-pos-1_03533 FINAL SINGLE POINT ENERGY -95.741717266299 Magnitude (Debye) : 1.65962 N 1.103096 -2.627690 2.239963 H 1.709027 -2.836396 1.445832 H 1.208475 -1.601670 2.279399 C -0.267511 -2.807031 1.677528 H -0.319732 -2.518721 0.607975 H -0.603327 -3.824378 1.787587 H -0.965883 -2.240340 2.252236 Methylamine-30water-NPT-pos-1_03534 FINAL SINGLE POINT ENERGY -95.741212336000 Magnitude (Debye) : 1.71271 N 1.104815 -2.626710 2.245433 H 1.702343 -2.826841 1.445668 H 1.222530 -1.600608 2.263817 C -0.262800 -2.801794 1.680028 H -0.294893 -2.507789 0.628022 H -0.615633 -3.838690 1.786314 H -0.949761 -2.219845 2.255209 Methylamine-30water-NPT-pos-1_03535 FINAL SINGLE POINT ENERGY -95.740139475958 Magnitude (Debye) : 1.75309 N 1.106211 -2.624956 2.249858 H 1.698500 -2.822768 1.447462 H 1.235797 -1.604975 2.253057 C -0.257870 -2.797153 1.682671 H -0.270387 -2.497258 0.649713 H -0.623573 -3.852039 1.782882 H -0.937646 -2.192738 2.261163 Methylamine-30water-NPT-pos-1_03536 FINAL SINGLE POINT ENERGY -95.738879081771 Magnitude (Debye) : 1.77337 N 1.107369 -2.622562 2.253241 H 1.698194 -2.825079 1.450723 H 1.247742 -1.612503 2.247916 C -0.252992 -2.793372 1.686018 H -0.247120 -2.486170 0.667637 H -0.625666 -3.858703 1.777341 H -0.928214 -2.161942 2.268437 Methylamine-30water-NPT-pos-1_03537 FINAL SINGLE POINT ENERGY -95.738222360662 Magnitude (Debye) : 1.76948 N 1.108399 -2.619793 2.255611 H 1.701533 -2.834122 1.455504 H 1.258231 -1.619750 2.248829 C -0.248440 -2.790424 1.690533 H -0.225839 -2.473718 0.677570 H -0.621414 -3.855491 1.770118 H -0.919358 -2.131272 2.274707 Methylamine-30water-NPT-pos-1_03538 FINAL SINGLE POINT ENERGY -95.738551315868 Magnitude (Debye) : 1.74124 N 1.109429 -2.616963 2.257018 H 1.708012 -2.849588 1.462419 H 1.267463 -1.623336 2.255799 C -0.244394 -2.788005 1.696346 H -0.207186 -2.459860 0.678477 H -0.611347 -3.842031 1.761904 H -0.909236 -2.104328 2.277930 Methylamine-30water-NPT-pos-1_03539 FINAL SINGLE POINT ENERGY -95.739296982163 Magnitude (Debye) : 1.69213 N 1.110617 -2.614324 2.257533 H 1.716686 -2.870508 1.472367 H 1.275758 -1.621447 2.268410 C -0.240875 -2.785569 1.703185 H -0.191776 -2.445545 0.672930 H -0.597003 -3.820833 1.753537 H -0.896915 -2.083714 2.276948 Methylamine-30water-NPT-pos-1_03540 FINAL SINGLE POINT ENERGY -95.739539575816 Magnitude (Debye) : 1.62882 N 1.112132 -2.611974 2.257267 H 1.726494 -2.895388 1.486108 H 1.283358 -1.614809 2.285879 C -0.237728 -2.782418 1.710499 H -0.180194 -2.432315 0.665547 H -0.580823 -3.797126 1.745887 H -0.882600 -2.070619 2.271745 Methylamine-30water-NPT-pos-1_03541 FINAL SINGLE POINT ENERGY -95.739113244301 Magnitude (Debye) : 1.56008 N 1.114139 -2.609866 2.256383 H 1.736570 -2.922458 1.503880 H 1.290373 -1.606366 2.307106 C -0.234655 -2.777860 1.717659 H -0.172888 -2.421666 0.660863 H -0.565738 -3.777844 1.739710 H -0.867665 -2.064656 2.263506 Methylamine-30water-NPT-pos-1_03542 FINAL SINGLE POINT ENERGY -95.738804044287 Magnitude (Debye) : 1.49450 N 1.116765 -2.607883 2.255101 H 1.746470 -2.949954 1.525208 H 1.296907 -1.599887 2.330759 C -0.231313 -2.771468 1.724100 H -0.170048 -2.414580 0.661891 H -0.554234 -3.769046 1.735523 H -0.854499 -2.063923 2.254495 Methylamine-30water-NPT-pos-1_03543 FINAL SINGLE POINT ENERGY -95.739199040565 Magnitude (Debye) : 1.43793 N 1.120080 -2.605926 2.253682 H 1.756216 -2.976365 1.548957 H 1.303224 -1.598415 2.355434 C -0.227434 -2.763334 1.729401 H -0.171576 -2.411331 0.669534 H -0.547264 -3.772573 1.733605 H -0.846088 -2.065454 2.247684 Methylamine-30water-NPT-pos-1_03544 FINAL SINGLE POINT ENERGY -95.739968232044 Magnitude (Debye) : 1.39145 N 1.124076 -2.603976 2.252387 H 1.766171 -3.000544 1.573588 H 1.309835 -1.603247 2.379858 C -0.222918 -2.754082 1.733349 H -0.177106 -2.411444 0.682513 H -0.543945 -3.784853 1.734136 H -0.845111 -2.066272 2.245955 Methylamine-30water-NPT-pos-1_03545 FINAL SINGLE POINT ENERGY -95.740521085391 Magnitude (Debye) : 1.35123 N 1.128685 -2.602116 2.251439 H 1.776806 -3.021695 1.597536 H 1.317508 -1.613578 2.403101 C -0.217868 -2.744547 1.736001 H -0.186099 -2.413759 0.697620 H -0.542372 -3.799160 1.737287 H -0.852670 -2.064844 2.251008 Methylamine-30water-NPT-pos-1_03546 FINAL SINGLE POINT ENERGY -95.740649200878 Magnitude (Debye) : 1.31072 N 1.133789 -2.600522 2.250986 H 1.788430 -3.039302 1.619554 H 1.327188 -1.626737 2.424701 C -0.212565 -2.735414 1.737701 H -0.197956 -2.416625 0.710409 H -0.540648 -3.808899 1.743177 H -0.867404 -2.061950 2.262599 Methylamine-30water-NPT-pos-1_03547 FINAL SINGLE POINT ENERGY -95.740692559789 Magnitude (Debye) : 1.26429 N 1.139254 -2.599402 2.251083 H 1.801012 -3.053021 1.638899 H 1.339818 -1.639078 2.444629 C -0.207390 -2.727056 1.738955 H -0.212135 -2.418331 0.716594 H -0.537454 -3.809572 1.751787 H -0.885810 -2.060134 2.278751 Methylamine-30water-NPT-pos-1_03548 FINAL SINGLE POINT ENERGY -95.741234471681 Magnitude (Debye) : 1.20997 N 1.144952 -2.598898 2.251709 H 1.814172 -3.062638 1.655272 H 1.356061 -1.647471 2.463034 C -0.202702 -2.719545 1.740196 H -0.228180 -2.417673 0.713927 H -0.532194 -3.799390 1.762897 H -0.903547 -2.062227 2.296699 Methylamine-30water-NPT-pos-1_03549 FINAL SINGLE POINT ENERGY -95.742305926332 Magnitude (Debye) : 1.15021 N 1.150788 -2.598983 2.252803 H 1.827326 -3.068089 1.668628 H 1.375982 -1.650813 2.479841 C -0.198744 -2.712715 1.741600 H -0.245591 -2.414364 0.703484 H -0.524999 -3.779304 1.776075 H -0.916760 -2.070090 2.313876 Methylamine-30water-NPT-pos-1_03550 FINAL SINGLE POINT ENERGY -95.743212858033 Magnitude (Debye) : 1.09158 N 1.156713 -2.599444 2.254324 H 1.839879 -3.069509 1.678948 H 1.398882 -1.650515 2.494526 C -0.195603 -2.706232 1.743069 H -0.263681 -2.408934 0.689237 H -0.516686 -3.752898 1.790723 H -0.922889 -2.084050 2.328526 Methylamine-30water-NPT-pos-1_03551 FINAL SINGLE POINT ENERGY -95.743349720393 Magnitude (Debye) : 1.04343 N 1.162722 -2.599970 2.256259 H 1.851379 -3.067249 1.686098 H 1.423460 -1.649536 2.506264 C -0.193193 -2.699677 1.744347 H -0.281534 -2.402292 0.676266 H -0.508640 -3.725955 1.806159 H -0.921023 -2.102834 2.340015 Methylamine-30water-NPT-pos-1_03552 FINAL SINGLE POINT ENERGY -95.742942449932 Magnitude (Debye) : 1.01510 N 1.168829 -2.600275 2.258612 H 1.861544 -3.061858 1.689823 H 1.448196 -1.650769 2.514337 C -0.191288 -2.692671 1.745148 H -0.298131 -2.395282 0.668970 H -0.502437 -3.705153 1.821683 H -0.911978 -2.123767 2.348957 Methylamine-30water-NPT-pos-1_03553 FINAL SINGLE POINT ENERGY -95.742698552762 Magnitude (Debye) : 1.01253 N 1.175045 -2.600194 2.261375 H 1.870199 -3.054008 1.689862 H 1.471736 -1.655782 2.518498 C -0.189576 -2.685070 1.745250 H -0.312502 -2.388432 0.669986 H -0.499129 -3.695574 1.836552 H -0.898136 -2.143218 2.357155 Methylamine-30water-NPT-pos-1_03554 FINAL SINGLE POINT ENERGY -95.742843760887 Magnitude (Debye) : 1.03585 N 1.181358 -2.599723 2.264497 H 1.877165 -3.044418 1.686113 H 1.493161 -1.664290 2.519142 C -0.187764 -2.677116 1.744574 H -0.323888 -2.381836 0.679748 H -0.498569 -3.698159 1.849851 H -0.882829 -2.157354 2.367179 Methylamine-30water-NPT-pos-1_03555 FINAL SINGLE POINT ENERGY -95.742924043763 Magnitude (Debye) : 1.07898 N 1.187723 -2.599004 2.267885 H 1.882187 -3.033783 1.678754 H 1.512104 -1.674272 2.517258 C -0.185663 -2.669389 1.743275 H -0.331868 -2.375084 0.696378 H -0.499409 -3.709309 1.860452 H -0.869137 -2.163254 2.381381 Methylamine-30water-NPT-pos-1_03556 FINAL SINGLE POINT ENERGY -95.742506170318 Magnitude (Debye) : 1.13155 N 1.194068 -2.598269 2.271399 H 1.884925 -3.022739 1.668261 H 1.528663 -1.682665 2.514172 C -0.183238 -2.662549 1.741814 H -0.336452 -2.367233 0.715892 H -0.499841 -3.722974 1.867216 H -0.858476 -2.159941 2.400580 Methylamine-30water-NPT-pos-1_03557 FINAL SINGLE POINT ENERGY -95.741733103039 Magnitude (Debye) : 1.18274 N 1.200305 -2.597731 2.274875 H 1.885044 -3.011816 1.655312 H 1.543081 -1.686576 2.511136 C -0.180590 -2.657075 1.740909 H -0.338060 -2.356929 0.733041 H -0.498370 -3.733232 1.869286 H -0.850030 -2.148670 2.423350 Methylamine-30water-NPT-pos-1_03558 FINAL SINGLE POINT ENERGY -95.741310377587 Magnitude (Debye) : 1.22482 N 1.206362 -2.597487 2.278155 H 1.882342 -3.001405 1.640651 H 1.555297 -1.684612 2.508895 C -0.177885 -2.653157 1.741324 H -0.337272 -2.342850 0.743119 H -0.494222 -3.735892 1.866264 H -0.841525 -2.132224 2.446554 Methylamine-30water-NPT-pos-1_03559 FINAL SINGLE POINT ENERGY -95.741752476340 Magnitude (Debye) : 1.25465 N 1.212209 -2.597473 2.281108 H 1.876868 -2.991741 1.624961 H 1.564692 -1.677562 2.507490 C -0.175263 -2.650682 1.743561 H -0.334425 -2.324408 0.744270 H -0.487430 -3.729153 1.858252 H -0.830594 -2.113805 2.466665 Methylamine-30water-NPT-pos-1_03560 FINAL SINGLE POINT ENERGY -95.742695136554 Magnitude (Debye) : 1.27328 N 1.217847 -2.597501 2.283638 H 1.868958 -2.982898 1.608792 H 1.570249 -1.667922 2.506404 C -0.172785 -2.649260 1.747686 H -0.329352 -2.302238 0.738601 H -0.478806 -3.713830 1.845809 H -0.815760 -2.096178 2.480911 Methylamine-30water-NPT-pos-1_03561 FINAL SINGLE POINT ENERGY -95.743335049194 Magnitude (Debye) : 1.28513 N 1.223285 -2.597352 2.285665 H 1.859195 -2.974810 1.592555 H 1.571024 -1.658666 2.504912 C -0.170395 -2.648277 1.753376 H -0.321546 -2.278024 0.731028 H -0.469870 -3.693353 1.829849 H -0.796827 -2.081219 2.487905 Methylamine-30water-NPT-pos-1_03562 FINAL SINGLE POINT ENERGY -95.743341189645 Magnitude (Debye) : 1.29688 N 1.228513 -2.596864 2.287111 H 1.848315 -2.967297 1.576564 H 1.566584 -1.652038 2.502424 C -0.167904 -2.647008 1.760114 H -0.310523 -2.253821 0.726926 H -0.462662 -3.673272 1.811460 H -0.774895 -2.069734 2.487871 Methylamine-30water-NPT-pos-1_03563 FINAL SINGLE POINT ENERGY -95.743134408391 Magnitude (Debye) : 1.31543 N 1.233490 -2.595985 2.287902 H 1.837106 -2.960116 1.561093 H 1.557239 -1.648824 2.498704 C -0.165022 -2.644806 1.767359 H -0.296089 -2.231417 0.730300 H -0.459255 -3.659679 1.791659 H -0.752207 -2.061419 2.482627 Methylamine-30water-NPT-pos-1_03564 FINAL SINGLE POINT ENERGY -95.743242198270 Magnitude (Debye) : 1.34543 N 1.238146 -2.594805 2.287975 H 1.826333 -2.953022 1.546436 H 1.544038 -1.648170 2.493964 C -0.161445 -2.641360 1.774647 H -0.278401 -2.211947 0.742952 H -0.460952 -3.656415 1.771227 H -0.731843 -2.054991 2.475348 Methylamine-30water-NPT-pos-1_03565 FINAL SINGLE POINT ENERGY -95.743502095326 Magnitude (Debye) : 1.38696 N 1.242395 -2.593517 2.287293 H 1.816693 -2.945814 1.532899 H 1.528556 -1.647916 2.488790 C -0.156962 -2.636864 1.781641 H -0.257934 -2.195700 0.764290 H -0.467601 -3.662727 1.750818 H -0.717115 -2.048659 2.469878 Methylamine-30water-NPT-pos-1_03566 FINAL SINGLE POINT ENERGY -95.743383112889 Magnitude (Debye) : 1.43465 N 1.246155 -2.592343 2.285857 H 1.808801 -2.938369 1.520762 H 1.512513 -1.645499 2.483925 C -0.151536 -2.631896 1.788189 H -0.235425 -2.182025 0.791440 H -0.477664 -3.673656 1.731234 H -0.710581 -2.041058 2.469507 Methylamine-30water-NPT-pos-1_03567 FINAL SINGLE POINT ENERGY -95.742703651809 Magnitude (Debye) : 1.47924 N 1.249368 -2.591426 2.283726 H 1.803185 -2.930663 1.510238 H 1.497342 -1.639249 2.479951 C -0.145326 -2.627103 1.794387 H -0.211813 -2.169363 0.819699 H -0.488959 -3.682747 1.713495 H -0.712981 -2.032309 2.475623 Methylamine-30water-NPT-pos-1_03568 FINAL SINGLE POINT ENERGY -95.741728835994 Magnitude (Debye) : 1.51119 N 1.252026 -2.590754 2.281030 H 1.800265 -2.922766 1.501455 H 1.483931 -1.629404 2.477043 C -0.138666 -2.622937 1.800551 H -0.188150 -2.155597 0.843645 H -0.499424 -3.684640 1.698645 H -0.722849 -2.024324 2.487211 Methylamine-30water-NPT-pos-1_03569 FINAL SINGLE POINT ENERGY -95.740961680992 Magnitude (Debye) : 1.52419 N 1.254174 -2.590164 2.277956 H 1.800309 -2.914802 1.494481 H 1.472673 -1.618111 2.474952 C -0.131981 -2.619551 1.807032 H -0.165490 -2.138895 0.859070 H -0.507552 -3.676369 1.687480 H -0.737134 -2.019998 2.501605 Methylamine-30water-NPT-pos-1_03570 FINAL SINGLE POINT ENERGY -95.740668422935 Magnitude (Debye) : 1.51673 N 1.255904 -2.589426 2.274718 H 1.803364 -2.906883 1.489363 H 1.463719 -1.608379 2.473207 C -0.125678 -2.616794 1.813978 H -0.144824 -2.118725 0.864947 H -0.512597 -3.657721 1.680340 H -0.752313 -2.021940 2.515794 Methylamine-30water-NPT-pos-1_03571 FINAL SINGLE POINT ENERGY -95.740516593255 Magnitude (Debye) : 1.49210 N 1.257339 -2.588337 2.271509 H 1.809199 -2.899060 1.486156 H 1.457226 -1.602742 2.471378 C -0.120054 -2.614250 1.821231 H -0.127124 -2.096268 0.863855 H -0.514670 -3.631239 1.676980 H -0.765319 -2.031585 2.527431 Methylamine-30water-NPT-pos-1_03572 FINAL SINGLE POINT ENERGY -95.739997689600 Magnitude (Debye) : 1.45769 N 1.258623 -2.586799 2.268478 H 1.817315 -2.891319 1.484907 H 1.453478 -1.602317 2.469291 C -0.115241 -2.611331 1.828426 H -0.113381 -2.073812 0.860462 H -0.514774 -3.601958 1.676513 H -0.774081 -2.048847 2.535376 Methylamine-30water-NPT-pos-1_03573 FINAL SINGLE POINT ENERGY -95.739118385949 Magnitude (Debye) : 1.42327 N 1.259903 -2.584845 2.265730 H 1.827009 -2.883643 1.485586 H 1.452897 -1.606436 2.467136 C -0.111198 -2.607443 1.835143 H -0.104546 -2.053718 0.859426 H -0.514568 -3.576520 1.677515 H -0.777802 -2.072157 2.539915 Methylamine-30water-NPT-pos-1_03574 FINAL SINGLE POINT ENERGY -95.738484335673 Magnitude (Debye) : 1.39806 N 1.261319 -2.582627 2.263328 H 1.837505 -2.876099 1.488000 H 1.455982 -1.612849 2.465462 C -0.107772 -2.602193 1.840997 H -0.101411 -2.037665 0.863989 H -0.515620 -3.561121 1.678388 H -0.777066 -2.098728 2.542774 Methylamine-30water-NPT-pos-1_03575 FINAL SINGLE POINT ENERGY -95.738612260552 Magnitude (Debye) : 1.38745 N 1.262977 -2.580344 2.261303 H 1.848097 -2.868922 1.491742 H 1.463167 -1.618505 2.465029 C -0.104799 -2.595590 1.845655 H -0.104480 -2.026297 0.875422 H -0.518294 -3.558727 1.677958 H -0.773685 -2.125099 2.546836 Methylamine-30water-NPT-pos-1_03576 FINAL SINGLE POINT ENERGY -95.739334133203 Magnitude (Debye) : 1.39088 N 1.264956 -2.578147 2.259678 H 1.858261 -2.862512 1.496196 H 1.474607 -1.620845 2.466528 C -0.102214 -2.588099 1.848869 H -0.113905 -2.019133 0.892935 H -0.521163 -3.567578 1.675910 H -0.770048 -2.147986 2.555369 Methylamine-30water-NPT-pos-1_03577 FINAL SINGLE POINT ENERGY -95.740164529981 Magnitude (Debye) : 1.40204 N 1.267318 -2.576058 2.258487 H 1.867676 -2.857365 1.500647 H 1.489946 -1.619072 2.470259 C -0.100090 -2.580458 1.850591 H -0.129488 -2.014594 0.913840 H -0.521645 -3.582420 1.672714 H -0.767953 -2.165262 2.570732 Methylamine-30water-NPT-pos-1_03578 FINAL SINGLE POINT ENERGY -95.740800730401 Magnitude (Debye) : 1.41152 N 1.270121 -2.573946 2.257781 H 1.876157 -2.853955 1.504448 H 1.508237 -1.614550 2.475973 C -0.098611 -2.573402 1.851081 H -0.150761 -2.010216 0.934059 H -0.517238 -3.597148 1.669202 H -0.767493 -2.176568 2.593147 Methylamine-30water-NPT-pos-1_03579 FINAL SINGLE POINT ENERGY -95.741410419319 Magnitude (Debye) : 1.41091 N 1.273425 -2.571596 2.257606 H 1.883539 -2.852636 1.507214 H 1.528107 -1.610000 2.482983 C -0.098006 -2.567473 1.850875 H -0.177089 -2.003275 0.949278 H -0.506381 -3.606830 1.666167 H -0.766930 -2.183091 2.620451 Methylamine-30water-NPT-pos-1_03580 FINAL SINGLE POINT ENERGY -95.742457050457 Magnitude (Debye) : 1.39580 N 1.277272 -2.568803 2.257972 H 1.889582 -2.853577 1.508923 H 1.548103 -1.608122 2.490456 C -0.098445 -2.562925 1.850576 H -0.207671 -1.991890 0.956764 H -0.488738 -3.608639 1.664116 H -0.763662 -2.186743 2.649020 Methylamine-30water-NPT-pos-1_03581 FINAL SINGLE POINT ENERGY -95.743983110201 Magnitude (Debye) : 1.36650 N 1.281667 -2.565450 2.258827 H 1.893963 -2.856731 1.509885 H 1.567030 -1.610464 2.497692 C -0.099964 -2.559680 1.850610 H -0.241355 -1.976068 0.956878 H -0.465159 -3.602163 1.663152 H -0.755435 -2.189362 2.675110 Methylamine-30water-NPT-pos-1_03582 FINAL SINGLE POINT ENERGY -95.745305079106 Magnitude (Debye) : 1.32744 N 1.286566 -2.561554 2.260057 H 1.896345 -2.861854 1.510572 H 1.584195 -1.616896 2.504320 C -0.102448 -2.557353 1.851142 H -0.276472 -1.957805 0.952963 H -0.437527 -3.589461 1.662911 H -0.741121 -2.192273 2.695886 Methylamine-30water-NPT-pos-1_03583 FINAL SINGLE POINT ENERGY -95.745694497206 Magnitude (Debye) : 1.28600 N 1.291868 -2.557264 2.261504 H 1.896519 -2.868565 1.511403 H 1.599506 -1.625650 2.510374 C -0.105634 -2.555351 1.852150 H -0.310944 -1.940129 0.949648 H -0.408480 -3.574842 1.662588 H -0.721005 -2.196134 2.709998 Methylamine-30water-NPT-pos-1_03584 FINAL SINGLE POINT ENERGY -95.745147380541 Magnitude (Debye) : 1.25051 N 1.297411 -2.552810 2.262982 H 1.894524 -2.876422 1.512557 H 1.613378 -1.633873 2.516209 C -0.109145 -2.553039 1.853523 H -0.342645 -1.925911 0.950974 H -0.380899 -3.563912 1.661106 H -0.696760 -2.200940 2.717835 Methylamine-30water-NPT-pos-1_03585 FINAL SINGLE POINT ENERGY -95.744359442937 Magnitude (Debye) : 1.22763 N 1.302999 -2.548427 2.264310 H 1.890725 -2.884982 1.513900 H 1.626433 -1.638684 2.522236 C -0.112542 -2.549951 1.855109 H -0.369770 -1.917080 0.959312 H -0.357163 -3.561475 1.657537 H -0.671222 -2.206112 2.721511 Methylamine-30water-NPT-pos-1_03586 FINAL SINGLE POINT ENERGY -95.743809565098 Magnitude (Debye) : 1.21994 N 1.308439 -2.544261 2.265349 H 1.885779 -2.893830 1.515037 H 1.639052 -1.638446 2.528550 C -0.115404 -2.546020 1.856731 H -0.391107 -1.914255 0.974982 H -0.338508 -3.568985 1.651646 H -0.647902 -2.210726 2.724477 Methylamine-30water-NPT-pos-1_03587 FINAL SINGLE POINT ENERGY -95.743242128060 Magnitude (Debye) : 1.22510 N 1.313588 -2.540325 2.266034 H 1.880511 -2.902567 1.515479 H 1.651041 -1.633557 2.534654 C -0.117389 -2.541634 1.858263 H -0.406208 -1.916614 0.996248 H -0.324995 -3.583581 1.644181 H -0.630141 -2.213950 2.730452 Methylamine-30water-NPT-pos-1_03588 FINAL SINGLE POINT ENERGY -95.742271412544 Magnitude (Debye) : 1.23686 N 1.318370 -2.536530 2.266376 H 1.875714 -2.910757 1.514866 H 1.661672 -1.626157 2.539519 C -0.118264 -2.537463 1.859770 H -0.415479 -1.921904 1.019547 H -0.316036 -3.599700 1.636583 H -0.620058 -2.215577 2.741797 Methylamine-30water-NPT-pos-1_03589 FINAL SINGLE POINT ENERGY -95.741047369489 Magnitude (Debye) : 1.24792 N 1.322764 -2.532770 2.266431 H 1.871960 -2.917882 1.513146 H 1.670071 -1.618959 2.541939 C -0.117915 -2.534189 1.861606 H -0.420073 -1.926804 1.040132 H -0.310936 -3.611679 1.630421 H -0.617851 -2.216323 2.758179 Methylamine-30water-NPT-pos-1_03590 FINAL SINGLE POINT ENERGY -95.740305869582 Magnitude (Debye) : 1.25284 N 1.326765 -2.529004 2.266263 H 1.869517 -2.923355 1.510645 H 1.675661 -1.614013 2.540972 C -0.116349 -2.532295 1.864329 H -0.421437 -1.927909 1.053487 H -0.309137 -3.615549 1.626920 H -0.621963 -2.217573 2.776668 Methylamine-30water-NPT-pos-1_03591 FINAL SINGLE POINT ENERGY -95.740696274519 Magnitude (Debye) : 1.24937 N 1.330362 -2.525310 2.265927 H 1.868387 -2.926612 1.507969 H 1.678439 -1.611956 2.536255 C -0.113681 -2.531943 1.868431 H -0.420515 -1.923257 1.057325 H -0.310267 -3.609757 1.626712 H -0.629920 -2.220742 2.793147 Methylamine-30water-NPT-pos-1_03592 FINAL SINGLE POINT ENERGY -95.741968724325 Magnitude (Debye) : 1.23823 N 1.333522 -2.521876 2.265464 H 1.868442 -2.927248 1.505762 H 1.678998 -1.611876 2.528089 C -0.110115 -2.532924 1.874107 H -0.417153 -1.913410 1.052887 H -0.314145 -3.595292 1.629737 H -0.639216 -2.226708 2.803925 Methylamine-30water-NPT-pos-1_03593 FINAL SINGLE POINT ENERGY -95.743225847227 Magnitude (Debye) : 1.22292 N 1.336187 -2.518953 2.264906 H 1.869561 -2.925123 1.504422 H 1.678329 -1.611736 2.517299 C -0.105881 -2.534717 1.881212 H -0.410284 -1.901082 1.044275 H -0.320791 -3.575508 1.635235 H -0.647898 -2.235537 2.806794 Methylamine-30water-NPT-pos-1_03594 FINAL SINGLE POINT ENERGY -95.743956052436 Magnitude (Debye) : 1.20956 N 1.338287 -2.516769 2.264292 H 1.871711 -2.920408 1.503911 H 1.677413 -1.609293 2.504893 C -0.101153 -2.536641 1.889380 H -0.398705 -1.889704 1.036443 H -0.330412 -3.555556 1.641854 H -0.654892 -2.246441 2.801515 Methylamine-30water-NPT-pos-1_03595 FINAL SINGLE POINT ENERGY -95.744359307226 Magnitude (Debye) : 1.20565 N 1.339785 -2.515448 2.263685 H 1.874946 -2.913546 1.503738 H 1.676769 -1.603254 2.491654 C -0.095994 -2.538075 1.898137 H -0.381748 -1.882108 1.033400 H -0.343236 -3.541014 1.647982 H -0.660166 -2.257893 2.789907 Methylamine-30water-NPT-pos-1_03596 FINAL SINGLE POINT ENERGY -95.744803210008 Magnitude (Debye) : 1.21743 N 1.340710 -2.514967 2.263177 H 1.879299 -2.905135 1.503156 H 1.676184 -1.594033 2.477908 C -0.090375 -2.538679 1.906964 H -0.359568 -1.879857 1.037316 H -0.359100 -3.535692 1.652353 H -0.664712 -2.267873 2.775563 Methylamine-30water-NPT-pos-1_03597 FINAL SINGLE POINT ENERGY -95.745198284385 Magnitude (Debye) : 1.24704 N 1.341173 -2.515180 2.262875 H 1.884626 -2.895759 1.501486 H 1.674829 -1.583577 2.463590 C -0.084248 -2.538542 1.915355 H -0.333147 -1.883047 1.048251 H -0.376984 -3.539787 1.654640 H -0.670168 -2.274279 2.762976 Methylamine-30water-NPT-pos-1_03598 FINAL SINGLE POINT ENERGY -95.745144705114 Magnitude (Debye) : 1.29112 N 1.341357 -2.515893 2.262866 H 1.890468 -2.885873 1.498423 H 1.671681 -1.574372 2.448538 C -0.077634 -2.538130 1.922935 H -0.304157 -1.890337 1.064215 H -0.394956 -3.549986 1.655560 H -0.677912 -2.275498 2.755986 Methylamine-30water-NPT-pos-1_03599 FINAL SINGLE POINT ENERGY -95.744406398421 Magnitude (Debye) : 1.34188 N 1.341486 -2.516953 2.263202 H 1.896036 -2.875783 1.494162 H 1.665996 -1.568306 2.432783 C -0.070698 -2.538071 1.929611 H -0.274723 -1.899165 1.081502 H -0.410678 -3.561383 1.656441 H -0.687930 -2.270919 2.756137 Methylamine-30water-NPT-pos-1_03600 FINAL SINGLE POINT ENERGY -95.743182045146 Magnitude (Debye) : 1.39013 N 1.341789 -2.518308 2.263913 H 1.900374 -2.865731 1.489271 H 1.657607 -1.565946 2.416724 C -0.063754 -2.538932 1.935604 H -0.247082 -1.906351 1.095538 H -0.422070 -3.569525 1.658654 H -0.698320 -2.261058 2.762123 Methylamine-30water-NPT-pos-1_03601 FINAL SINGLE POINT ENERGY -95.742081381915 Magnitude (Debye) : 1.42839 N 1.342470 -2.520016 2.265019 H 1.902624 -2.856015 1.484396 H 1.646990 -1.566384 2.401119 C -0.057206 -2.541063 1.941277 H -0.223111 -1.909233 1.102447 H -0.427756 -3.571562 1.663224 H -0.705934 -2.247213 2.770744 Methylamine-30water-NPT-pos-1_03602 FINAL SINGLE POINT ENERGY -95.741626313312 Magnitude (Debye) : 1.45271 N 1.343673 -2.522208 2.266547 H 1.902285 -2.847052 1.479956 H 1.635103 -1.567652 2.386955 C -0.051454 -2.544483 1.946875 H -0.203940 -1.906995 1.100842 H -0.427261 -3.566645 1.670635 H -0.707621 -2.230904 2.778491 Methylamine-30water-NPT-pos-1_03603 FINAL SINGLE POINT ENERGY -95.741665182287 Magnitude (Debye) : 1.46336 N 1.345473 -2.525007 2.268522 H 1.899355 -2.839379 1.475965 H 1.623052 -1.567629 2.375221 C -0.046790 -2.548859 1.952370 H -0.189863 -1.901197 1.092501 H -0.421093 -3.556017 1.680747 H -0.701252 -2.213449 2.782768 Methylamine-30water-NPT-pos-1_03604 FINAL SINGLE POINT ENERGY -95.741621694220 Magnitude (Debye) : 1.46507 N 1.347886 -2.528452 2.270969 H 1.894320 -2.833579 1.472074 H 1.611732 -1.565117 2.366716 C -0.043325 -2.553587 1.957515 H -0.180599 -1.894995 1.081301 H -0.410753 -3.542975 1.692800 H -0.686249 -2.195719 2.782497 Methylamine-30water-NPT-pos-1_03605 FINAL SINGLE POINT ENERGY -95.741181216946 Magnitude (Debye) : 1.46587 N 1.350894 -2.532464 2.273900 H 1.887980 -2.830148 1.467795 H 1.601653 -1.560532 2.361917 C -0.040954 -2.557966 1.961984 H -0.175616 -1.891783 1.071384 H -0.398565 -3.532450 1.705571 H -0.663697 -2.178051 2.778300 Methylamine-30water-NPT-pos-1_03606 FINAL SINGLE POINT ENERGY -95.740650227734 Magnitude (Debye) : 1.47404 N 1.354475 -2.536861 2.277293 H 1.881184 -2.829332 1.462827 H 1.593017 -1.555719 2.360975 C -0.039399 -2.561398 1.965473 H -0.174345 -1.894157 1.065790 H -0.387126 -3.529665 1.717811 H -0.636148 -2.160240 2.772348 Methylamine-30water-NPT-pos-1_03607 FINAL SINGLE POINT ENERGY -95.740608119772 Magnitude (Debye) : 1.49427 N 1.358603 -2.541434 2.281075 H 1.874588 -2.831019 1.457334 H 1.585948 -1.553039 2.363753 C -0.038319 -2.563603 1.967736 H -0.176280 -1.903425 1.065831 H -0.378394 -3.537842 1.728920 H -0.607061 -2.141704 2.767805 Methylamine-30water-NPT-pos-1_03608 FINAL SINGLE POINT ENERGY -95.741107140326 Magnitude (Debye) : 1.52525 N 1.363249 -2.546023 2.285117 H 1.868568 -2.834736 1.452025 H 1.580699 -1.554313 2.369921 C -0.037445 -2.564749 1.968640 H -0.181029 -1.919464 1.070946 H -0.372972 -3.556255 1.739435 H -0.579861 -2.121941 2.767750 Methylamine-30water-NPT-pos-1_03609 FINAL SINGLE POINT ENERGY -95.741531556674 Magnitude (Debye) : 1.56001 N 1.368364 -2.550567 2.289253 H 1.863307 -2.839784 1.447952 H 1.577740 -1.560099 2.379056 C -0.036657 -2.565374 1.968281 H -0.188359 -1.940759 1.078787 H -0.370196 -3.580466 1.750844 H -0.556866 -2.101193 2.773790 Methylamine-30water-NPT-pos-1_03610 FINAL SINGLE POINT ENERGY -95.741323540721 Magnitude (Debye) : 1.58879 N 1.373858 -2.555118 2.293313 H 1.859000 -2.845446 1.446139 H 1.577726 -1.569511 2.390769 C -0.035964 -2.566142 1.967073 H -0.198218 -1.964662 1.085596 H -0.368864 -3.604508 1.764868 H -0.538725 -2.080887 2.785175 Methylamine-30water-NPT-pos-1_03611 FINAL SINGLE POINT ENERGY -95.740703808404 Magnitude (Debye) : 1.60276 N 1.379592 -2.559808 2.297157 H 1.856042 -2.851178 1.447177 H 1.581362 -1.580588 2.404786 C -0.035433 -2.567612 1.965679 H -0.210674 -1.988077 1.087148 H -0.367904 -3.623122 1.782808 H -0.524732 -2.063366 2.799101 Methylamine-30water-NPT-pos-1_03612 FINAL SINGLE POINT ENERGY -95.740535229891 Magnitude (Debye) : 1.59679 N 1.385377 -2.564773 2.300685 H 1.855117 -2.856714 1.450977 H 1.589198 -1.591145 2.420943 C -0.035114 -2.570087 1.964771 H -0.225671 -2.008601 1.080406 H -0.366695 -3.632995 1.805238 H -0.513664 -2.051063 2.811933 Methylamine-30water-NPT-pos-1_03613 FINAL SINGLE POINT ENERGY -95.741291686225 Magnitude (Debye) : 1.57035 N 1.390996 -2.570080 2.303850 H 1.857131 -2.862073 1.456787 H 1.601409 -1.599820 2.439087 C -0.035013 -2.573547 1.964771 H -0.242662 -2.025607 1.065201 H -0.365157 -3.633186 1.831971 H -0.504505 -2.045670 2.820474 Methylamine-30water-NPT-pos-1_03614 FINAL SINGLE POINT ENERGY -95.742490061456 Magnitude (Debye) : 1.52722 N 1.396246 -2.575687 2.306662 H 1.863007 -2.867492 1.463524 H 1.617645 -1.606795 2.458948 C -0.035086 -2.577686 1.965749 H -0.260438 -2.040367 1.044567 H -0.363760 -3.625222 1.862175 H -0.496815 -2.047652 2.822817 Methylamine-30water-NPT-pos-1_03615 FINAL SINGLE POINT ENERGY -95.743300535158 Magnitude (Debye) : 1.47486 N 1.400977 -2.581467 2.309165 H 1.873376 -2.873258 1.470300 H 1.637045 -1.613683 2.480062 C -0.035216 -2.582036 1.967495 H -0.277357 -2.055130 1.023355 H -0.363472 -3.612930 1.894583 H -0.490841 -2.056081 2.818765 Methylamine-30water-NPT-pos-1_03616 FINAL SINGLE POINT ENERGY -95.743415732534 Magnitude (Debye) : 1.42237 N 1.405110 -2.587270 2.311398 H 1.888271 -2.879514 1.476895 H 1.658413 -1.622671 2.501777 C -0.035211 -2.586122 1.969651 H -0.291790 -2.071996 1.006315 H -0.365557 -3.601705 1.927768 H -0.487478 -2.068693 2.809909 Methylamine-30water-NPT-pos-1_03617 FINAL SINGLE POINT ENERGY -95.743301796646 Magnitude (Debye) : 1.37751 N 1.408643 -2.593000 2.313371 H 1.906972 -2.886151 1.483907 H 1.680458 -1.635478 2.523386 C -0.034820 -2.589635 1.971827 H -0.302493 -2.092254 0.996773 H -0.371091 -3.596831 1.960441 H -0.488070 -2.082232 2.799296 Methylamine-30water-NPT-pos-1_03618 FINAL SINGLE POINT ENERGY -95.743586298772 Magnitude (Debye) : 1.34401 N 1.411634 -2.598654 2.315066 H 1.928121 -2.892854 1.492453 H 1.702052 -1.652635 2.544298 C -0.033824 -2.592592 1.973721 H -0.308796 -2.116177 0.996026 H -0.380264 -3.601169 1.991605 H -0.493960 -2.093200 2.790489 Methylamine-30water-NPT-pos-1_03619 FINAL SINGLE POINT ENERGY -95.744205837212 Magnitude (Debye) : 1.32073 N 1.414167 -2.604329 2.316462 H 1.950044 -2.899267 1.503590 H 1.722390 -1.673276 2.564224 C -0.032126 -2.595354 1.975267 H -0.310684 -2.143029 1.003147 H -0.391943 -3.613748 2.020478 H -0.505727 -2.098960 2.786037 Methylamine-30water-NPT-pos-1_03620 FINAL SINGLE POINT ENERGY -95.744386581625 Magnitude (Debye) : 1.30268 N 1.416315 -2.610178 2.317558 H 1.971160 -2.905194 1.517744 H 1.741013 -1.695421 2.583252 C -0.029789 -2.598473 1.976754 H -0.308817 -2.171172 1.015017 H -0.403951 -3.630531 2.046348 H -0.522469 -2.098664 2.786124 Methylamine-30water-NPT-pos-1_03621 FINAL SINGLE POINT ENERGY -95.743636087784 Magnitude (Debye) : 1.28327 N 1.418116 -2.616335 2.318393 H 1.990334 -2.910722 1.534390 H 1.757663 -1.716676 2.601766 C -0.026991 -2.602466 1.978785 H -0.304420 -2.198339 1.026794 H -0.413849 -3.646541 2.068539 H -0.541727 -2.093310 2.788502 Methylamine-30water-NPT-pos-1_03622 FINAL SINGLE POINT ENERGY -95.742507457367 Magnitude (Debye) : 1.25684 N 1.419570 -2.622856 2.319054 H 2.007078 -2.916271 1.552077 H 1.772044 -1.735138 2.620200 C -0.023946 -2.607670 1.982051 H -0.298920 -2.222247 1.033229 H -0.419643 -3.657718 2.086530 H -0.560216 -2.084954 2.789741 Methylamine-30water-NPT-pos-1_03623 FINAL SINGLE POINT ENERGY -95.742031846385 Magnitude (Debye) : 1.22048 N 1.420670 -2.629683 2.319691 H 2.021487 -2.922488 1.568801 H 1.783596 -1.750090 2.638732 C -0.020853 -2.614179 1.987024 H -0.293298 -2.241497 1.030872 H -0.420191 -3.661880 2.100071 H -0.574820 -2.075731 2.786757 Methylamine-30water-NPT-pos-1_03624 FINAL SINGLE POINT ENERGY -95.742441388128 Magnitude (Debye) : 1.17482 N 1.421432 -2.636679 2.320498 H 2.033919 -2.930020 1.582641 H 1.791488 -1.762075 2.657116 C -0.017876 -2.621828 1.993729 H -0.287540 -2.256208 1.019941 H -0.415366 -3.659052 2.109245 H -0.583331 -2.067193 2.777773 Methylamine-30water-NPT-pos-1_03625 FINAL SINGLE POINT ENERGY -95.743001803281 Magnitude (Debye) : 1.12456 N 1.421926 -2.643685 2.321667 H 2.044523 -2.939231 1.592429 H 1.794871 -1.772354 2.674740 C -0.015110 -2.630241 2.001729 H -0.280708 -2.267828 1.004191 H -0.406090 -3.651487 2.114500 H -0.584815 -2.060001 2.762677 Methylamine-30water-NPT-pos-1_03626 FINAL SINGLE POINT ENERGY -95.742941877993 Magnitude (Debye) : 1.07806 N 1.422277 -2.650594 2.323354 H 2.052910 -2.950026 1.598133 H 1.793237 -1.782148 2.690886 C -0.012530 -2.638940 2.010307 H -0.271550 -2.278310 0.988943 H -0.394231 -3.643410 2.116620 H -0.579717 -2.053830 2.743017 Methylamine-30water-NPT-pos-1_03627 FINAL SINGLE POINT ENERGY -95.742258440506 Magnitude (Debye) : 1.04500 N 1.422641 -2.657395 2.325652 H 2.058214 -2.961867 1.600728 H 1.786695 -1.792050 2.705005 C -0.009973 -2.647479 2.018681 H -0.259085 -2.289370 0.978972 H -0.382227 -3.640099 2.116633 H -0.569743 -2.047463 2.721713 Methylamine-30water-NPT-pos-1_03628 FINAL SINGLE POINT ENERGY -95.741705430328 Magnitude (Debye) : 1.03302 N 1.423170 -2.664179 2.328612 H 2.059480 -2.973948 1.601658 H 1.776022 -1.801795 2.716905 C -0.007206 -2.655600 2.026175 H -0.242886 -2.302109 0.977284 H -0.372328 -3.645998 2.115606 H -0.557432 -2.039180 2.702409 Methylamine-30water-NPT-pos-1_03629 FINAL SINGLE POINT ENERGY -95.741869558003 Magnitude (Debye) : 1.04486 N 1.423967 -2.671098 2.332255 H 2.056151 -2.985425 1.602199 H 1.762515 -1.810402 2.726762 C -0.004051 -2.663343 2.032360 H -0.223135 -2.316898 0.984646 H -0.365710 -3.662418 2.114431 H -0.545326 -2.027570 2.688402 Methylamine-30water-NPT-pos-1_03630 FINAL SINGLE POINT ENERGY -95.742363880415 Magnitude (Debye) : 1.07729 N 1.425063 -2.678306 2.336604 H 2.048406 -2.995599 1.602966 H 1.747683 -1.816649 2.734966 C -0.000487 -2.671020 2.037143 H -0.200592 -2.333359 0.999456 H -0.362117 -3.686601 2.113748 H -0.534980 -2.012581 2.681459 Methylamine-30water-NPT-pos-1_03631 FINAL SINGLE POINT ENERGY -95.742240512291 Magnitude (Debye) : 1.12187 N 1.426420 -2.685892 2.341696 H 2.037254 -3.004038 1.603707 H 1.732899 -1.819726 2.741833 C 0.003346 -2.679030 2.040796 H -0.176511 -2.350386 1.017864 H -0.360333 -3.713084 2.114014 H -0.526430 -1.996114 2.681250 Methylamine-30water-NPT-pos-1_03632 FINAL SINGLE POINT ENERGY -95.741178742499 Magnitude (Debye) : 1.16793 N 1.427962 -2.693847 2.347594 H 2.024348 -3.010575 1.603445 H 1.719162 -1.819757 2.747349 C 0.007230 -2.687683 2.043859 H -0.152460 -2.366335 1.034401 H -0.358973 -3.736111 2.115578 H -0.518555 -1.981561 2.685806 Methylamine-30water-NPT-pos-1_03633 FINAL SINGLE POINT ENERGY -95.739965924916 Magnitude (Debye) : 1.20673 N 1.429614 -2.702071 2.354350 H 2.011505 -3.015169 1.600967 H 1.707067 -1.817869 2.751133 C 0.010966 -2.697119 2.046927 H -0.129981 -2.379519 1.043572 H -0.357053 -3.751443 2.118692 H -0.509951 -1.972595 2.692553 Methylamine-30water-NPT-pos-1_03634 FINAL SINGLE POINT ENERGY -95.739618856935 Magnitude (Debye) : 1.23424 N 1.431333 -2.710422 2.361953 H 2.000118 -3.017672 1.595539 H 1.696944 -1.815749 2.752631 C 0.014426 -2.707289 2.050393 H -0.110188 -2.388957 1.042297 H -0.354244 -3.757187 2.123485 H -0.499685 -1.972020 2.699241 Methylamine-30water-NPT-pos-1_03635 FINAL SINGLE POINT ENERGY -95.740119383306 Magnitude (Debye) : 1.25178 N 1.433131 -2.718774 2.370270 H 1.990741 -3.017675 1.587471 H 1.689042 -1.814960 2.751432 C 0.017573 -2.717954 2.054263 H -0.093583 -2.394938 1.031673 H -0.350942 -3.754034 2.129961 H -0.487669 -1.981069 2.704490 Methylamine-30water-NPT-pos-1_03636 FINAL SINGLE POINT ENERGY -95.740551760904 Magnitude (Debye) : 1.26504 N 1.435066 -2.727063 2.379043 H 1.983111 -3.014575 1.578179 H 1.683641 -1.816376 2.747520 C 0.020486 -2.728745 2.058192 H -0.080234 -2.398864 1.016420 H -0.348239 -3.745186 2.138037 H -0.474743 -1.999131 2.708057 Methylamine-30water-NPT-pos-1_03637 FINAL SINGLE POINT ENERGY -95.740312934135 Magnitude (Debye) : 1.28205 N 1.437219 -2.735287 2.387937 H 1.976543 -3.007853 1.569662 H 1.681049 -1.819932 2.741368 C 0.023362 -2.739263 2.061671 H -0.070059 -2.402552 1.002537 H -0.347733 -3.735803 2.147575 H -0.462575 -2.023812 2.710896 Methylamine-30water-NPT-pos-1_03638 FINAL SINGLE POINT ENERGY -95.739862287070 Magnitude (Debye) : 1.30993 N 1.439657 -2.743478 2.396605 H 1.970455 -2.997374 1.563713 H 1.681507 -1.824743 2.733865 C 0.026465 -2.749207 2.064224 H -0.062989 -2.407564 0.995092 H -0.351016 -3.731566 2.158377 H -0.453356 -2.051397 2.714928 Methylamine-30water-NPT-pos-1_03639 FINAL SINGLE POINT ENERGY -95.740159862067 Magnitude (Debye) : 1.35164 N 1.442410 -2.751650 2.404748 H 1.964741 -2.983575 1.561243 H 1.685045 -1.829553 2.726118 C 0.030013 -2.758491 2.065548 H -0.058995 -2.414836 0.997015 H -0.358825 -3.736324 2.170072 H -0.449199 -2.077893 2.722330 Methylamine-30water-NPT-pos-1_03640 FINAL SINGLE POINT ENERGY -95.741368230435 Magnitude (Debye) : 1.40454 N 1.445458 -2.759738 2.412146 H 1.959908 -2.967456 1.561967 H 1.691348 -1.833354 2.719197 C 0.034046 -2.767285 2.065642 H -0.058071 -2.424516 1.008653 H -0.370292 -3.750148 2.181985 H -0.451279 -2.100483 2.734365 Methylamine-30water-NPT-pos-1_03641 FINAL SINGLE POINT ENERGY -95.742464130572 Magnitude (Debye) : 1.46100 N 1.448750 -2.767579 2.418666 H 1.956964 -2.950417 1.564531 H 1.699692 -1.835894 2.713957 C 0.038373 -2.775916 2.064887 H -0.060236 -2.435910 1.027664 H -0.382992 -3.769490 2.193135 H -0.459134 -2.118591 2.750400 Methylamine-30water-NPT-pos-1_03642 FINAL SINGLE POINT ENERGY -95.742464326909 Magnitude (Debye) : 1.51095 N 1.452218 -2.774922 2.424232 H 1.957057 -2.933990 1.567096 H 1.709018 -1.837780 2.710985 C 0.042645 -2.784725 2.064010 H -0.065571 -2.447530 1.049288 H -0.393792 -3.789257 2.202440 H -0.470730 -2.133705 2.767927 Methylamine-30water-NPT-pos-1_03643 FINAL SINGLE POINT ENERGY -95.741662386187 Magnitude (Debye) : 1.54534 N 1.455815 -2.781477 2.428764 H 1.960976 -2.919556 1.568206 H 1.718124 -1.840133 2.710666 C 0.046498 -2.793964 2.063892 H -0.074214 -2.457394 1.067398 H -0.399852 -3.805013 2.208978 H -0.483244 -2.148181 2.783634 Methylamine-30water-NPT-pos-1_03644 FINAL SINGLE POINT ENERGY -95.741321309620 Magnitude (Debye) : 1.55865 N 1.459528 -2.786975 2.432137 H 1.968759 -2.908160 1.567523 H 1.725910 -1.844035 2.713272 C 0.049665 -2.803758 2.065267 H -0.086214 -2.463755 1.076780 H -0.399285 -3.814269 2.212159 H -0.494017 -2.164027 2.794663 Methylamine-30water-NPT-pos-1_03645 FINAL SINGLE POINT ENERGY -95.742071532964 Magnitude (Debye) : 1.54960 N 1.463381 -2.791226 2.434178 H 1.979631 -2.900464 1.565979 H 1.731582 -1.850033 2.719018 C 0.052016 -2.814047 2.068434 H -0.101194 -2.466056 1.075872 H -0.391475 -3.816995 2.211812 H -0.501201 -2.182214 2.799432 Methylamine-30water-NPT-pos-1_03646 FINAL SINGLE POINT ENERGY -95.743150700141 Magnitude (Debye) : 1.52085 N 1.467407 -2.794143 2.434714 H 1.992309 -2.896789 1.565250 H 1.734751 -1.857894 2.728062 C 0.053566 -2.824570 2.073144 H -0.118112 -2.465332 1.067688 H -0.377158 -3.815698 2.208178 H -0.504090 -2.202486 2.797966 Methylamine-30water-NPT-pos-1_03647 FINAL SINGLE POINT ENERGY -95.743527362834 Magnitude (Debye) : 1.47852 N 1.471620 -2.795749 2.433648 H 2.005478 -2.897173 1.566938 H 1.735425 -1.866653 2.740459 C 0.054472 -2.834921 2.078764 H -0.135410 -2.463652 1.057960 H -0.358237 -3.815036 2.201844 H -0.503207 -2.223443 2.791907 Methylamine-30water-NPT-pos-1_03648 FINAL SINGLE POINT ENERGY -95.743222768456 Magnitude (Debye) : 1.43078 N 1.475991 -2.796148 2.431006 H 2.018219 -2.901402 1.571873 H 1.733894 -1.874961 2.756048 C 0.055019 -2.844687 2.084524 H -0.151454 -2.463173 1.052348 H -0.337193 -3.820617 2.193558 H -0.500180 -2.242846 2.784238 Methylamine-30water-NPT-pos-1_03649 FINAL SINGLE POINT ENERGY -95.743135610439 Magnitude (Debye) : 1.38527 N 1.480433 -2.795474 2.426965 H 2.030265 -2.909057 1.579762 H 1.730545 -1.881642 2.774312 C 0.055528 -2.853611 2.089736 H -0.164929 -2.465455 1.054618 H -0.316068 -3.836698 2.183964 H -0.497271 -2.258265 2.778590 Methylamine-30water-NPT-pos-1_03650 FINAL SINGLE POINT ENERGY -95.743754383558 Magnitude (Debye) : 1.34663 N 1.484806 -2.793844 2.421839 H 2.042023 -2.919569 1.589246 H 1.725721 -1.886223 2.794248 C 0.056236 -2.861734 2.093952 H -0.175055 -2.471189 1.065997 H -0.295547 -3.863725 2.173443 H -0.496477 -2.268078 2.778089 Methylamine-30water-NPT-pos-1_03651 FINAL SINGLE POINT ENERGY -95.744419968674 Magnitude (Debye) : 1.31488 N 1.488944 -2.791331 2.416032 H 2.054332 -2.932278 1.598386 H 1.719689 -1.889125 2.814372 C 0.057211 -2.869368 2.097064 H -0.181694 -2.480107 1.085133 H -0.274943 -3.897769 2.162218 H -0.498523 -2.272467 2.784132 Methylamine-30water-NPT-pos-1_03652 FINAL SINGLE POINT ENERGY -95.744129793494 Magnitude (Debye) : 1.28553 N 1.492694 -2.787977 2.409954 H 2.067927 -2.946426 1.605496 H 1.712729 -1.891366 2.832891 C 0.058397 -2.876925 2.099313 H -0.185404 -2.491009 1.108334 H -0.253066 -3.932458 2.150606 H -0.502441 -2.273660 2.795905 Methylamine-30water-NPT-pos-1_03653 FINAL SINGLE POINT ENERGY -95.742719340660 Magnitude (Debye) : 1.25177 N 1.495956 -2.783828 2.403921 H 2.082857 -2.961097 1.609974 H 1.705251 -1.893960 2.848068 C 0.059709 -2.884760 2.101191 H -0.187371 -2.501936 1.130212 H -0.229119 -3.961655 2.139121 H -0.506096 -2.275137 2.811013 Methylamine-30water-NPT-pos-1_03654 FINAL SINGLE POINT ENERGY -95.741070295016 Magnitude (Debye) : 1.20804 N 1.498710 -2.778987 2.398111 H 2.098206 -2.975181 1.612590 H 1.697869 -1.897321 2.858609 C 0.061125 -2.893102 2.103245 H -0.189117 -2.510684 1.145132 H -0.203125 -3.981258 2.128407 H -0.507201 -2.280388 2.826658 Methylamine-30water-NPT-pos-1_03655 FINAL SINGLE POINT ENERGY -95.740222415495 Magnitude (Debye) : 1.15261 N 1.501002 -2.773633 2.392577 H 2.112383 -2.987472 1.615009 H 1.691379 -1.900930 2.863922 C 0.062691 -2.902002 2.105834 H -0.191891 -2.515703 1.149499 H -0.175926 -3.989928 2.119077 H -0.504141 -2.291955 2.840599 Methylamine-30water-NPT-pos-1_03656 FINAL SINGLE POINT ENERGY -95.740210371609 Magnitude (Debye) : 1.08828 N 1.502901 -2.768004 2.387307 H 2.123781 -2.996890 1.618877 H 1.686639 -1.903369 2.864162 C 0.064493 -2.911291 2.108939 H -0.196097 -2.516887 1.143646 H -0.148999 -3.989203 2.111573 H -0.496396 -2.310972 2.851672 Methylamine-30water-NPT-pos-1_03657 FINAL SINGLE POINT ENERGY -95.740160987145 Magnitude (Debye) : 1.02198 N 1.504455 -2.762346 2.382294 H 2.131435 -3.002754 1.624994 H 1.684379 -1.902750 2.860005 C 0.066649 -2.920591 2.112174 H -0.201234 -2.515580 1.131638 H -0.124155 -3.983250 2.106049 H -0.484661 -2.337054 2.860001 Methylamine-30water-NPT-pos-1_03658 FINAL SINGLE POINT ENERGY -95.739542030347 Magnitude (Debye) : 0.96363 N 1.505671 -2.756837 2.377592 H 2.135434 -3.004974 1.632849 H 1.685000 -1.897450 2.852212 C 0.069319 -2.929416 2.114946 H -0.206384 -2.513798 1.119158 H -0.103172 -3.978045 2.102323 H -0.470758 -2.368431 2.867018 Methylamine-30water-NPT-pos-1_03659 FINAL SINGLE POINT ENERGY -95.738862591369 Magnitude (Debye) : 0.92351 N 1.506514 -2.751541 2.373346 H 2.136939 -3.004082 1.640647 H 1.688416 -1.886855 2.841155 C 0.072692 -2.937346 2.116657 H -0.210744 -2.513374 1.111309 H -0.087336 -3.979525 2.099922 H -0.457292 -2.402375 2.875181 Methylamine-30water-NPT-pos-1_03660 FINAL SINGLE POINT ENERGY -95.739089626771 Magnitude (Debye) : 0.90893 N 1.506948 -2.746394 2.369768 H 2.137735 -3.001040 1.645893 H 1.694018 -1.871677 2.826630 C 0.076925 -2.944220 2.116860 H -0.213921 -2.515468 1.111378 H -0.077026 -3.990946 2.098233 H -0.446939 -2.436045 2.887151 Methylamine-30water-NPT-pos-1_03661 FINAL SINGLE POINT ENERGY -95.740431795965 Magnitude (Debye) : 0.92167 N 1.506987 -2.741266 2.367055 H 2.139333 -2.996813 1.646460 H 1.700799 -1.853635 2.808047 C 0.082054 -2.950209 2.115385 H -0.216021 -2.520372 1.120416 H -0.071579 -4.011137 2.096689 H -0.441426 -2.467553 2.904455 Methylamine-30water-NPT-pos-1_03662 FINAL SINGLE POINT ENERGY -95.742005664860 Magnitude (Debye) : 0.95736 N 1.506752 -2.736044 2.365291 H 2.142053 -2.991941 1.641659 H 1.707579 -1.834708 2.784860 C 0.087950 -2.955717 2.112436 H -0.217672 -2.527457 1.137178 H -0.069541 -4.035285 2.094855 H -0.440746 -2.496644 2.926319 Methylamine-30water-NPT-pos-1_03663 FINAL SINGLE POINT ENERGY -95.742776768687 Magnitude (Debye) : 1.00698 N 1.506480 -2.730692 2.364406 H 2.144722 -2.986391 1.632591 H 1.713243 -1.816407 2.756947 C 0.094362 -2.961207 2.108585 H -0.220020 -2.535178 1.158274 H -0.069127 -4.057455 2.092398 H -0.443244 -2.524385 2.949723 Methylamine-30water-NPT-pos-1_03664 FINAL SINGLE POINT ENERGY -95.742654141091 Magnitude (Debye) : 1.06036 N 1.506471 -2.725268 2.364216 H 2.145299 -2.979791 1.621511 H 1.716879 -1.799350 2.724757 C 0.101007 -2.967089 2.104621 H -0.224617 -2.541291 1.178790 H -0.068623 -4.072854 2.089018 H -0.446492 -2.552224 2.970658 Methylamine-30water-NPT-pos-1_03665 FINAL SINGLE POINT ENERGY -95.742582484051 Magnitude (Debye) : 1.10970 N 1.506999 -2.719891 2.364501 H 2.141900 -2.971852 1.610725 H 1.717825 -1.783222 2.689236 C 0.107644 -2.973650 2.101317 H -0.233003 -2.543466 1.193785 H -0.066634 -4.078985 2.084390 H -0.448278 -2.581153 2.985618 Methylamine-30water-NPT-pos-1_03666 FINAL SINGLE POINT ENERGY -95.743360884509 Magnitude (Debye) : 1.15120 N 1.508247 -2.714692 2.365078 H 2.133625 -2.962679 1.601671 H 1.715624 -1.767091 2.651608 C 0.114071 -2.980964 2.099169 H -0.245916 -2.540309 1.200506 H -0.062220 -4.076007 2.078123 H -0.447247 -2.611351 2.992554 Methylamine-30water-NPT-pos-1_03667 FINAL SINGLE POINT ENERGY -95.744543588333 Magnitude (Debye) : 1.18497 N 1.510278 -2.709758 2.365846 H 2.120905 -2.952892 1.594463 H 1.709941 -1.749982 2.613085 C 0.120110 -2.988820 2.098232 H -0.262608 -2.532174 1.199879 H -0.054954 -4.066712 2.069718 H -0.443170 -2.642172 2.991277 Methylamine-30water-NPT-pos-1_03668 FINAL SINGLE POINT ENERGY -95.744999927663 Magnitude (Debye) : 1.21485 N 1.513039 -2.705081 2.366780 H 2.105375 -2.943534 1.587923 H 1.700494 -1.731502 2.574656 C 0.125615 -2.996748 2.098173 H -0.280915 -2.521010 1.195824 H -0.044906 -4.056113 2.058550 H -0.436995 -2.672309 2.983498 Methylamine-30water-NPT-pos-1_03669 FINAL SINGLE POINT ENERGY -95.744438344596 Magnitude (Debye) : 1.24755 N 1.516401 -2.700549 2.367910 H 2.089330 -2.935805 1.580156 H 1.687069 -1.712207 2.537052 C 0.130515 -3.004166 2.098456 H -0.298069 -2.509417 1.193104 H -0.032473 -4.050253 2.043906 H -0.430683 -2.700084 2.972575 Methylamine-30water-NPT-pos-1_03670 FINAL SINGLE POINT ENERGY -95.743805913378 Magnitude (Debye) : 1.29020 N 1.520216 -2.695990 2.369246 H 2.074863 -2.930665 1.569569 H 1.669634 -1.693485 2.500823 C 0.134826 -3.010618 2.098541 H -0.311556 -2.499708 1.195491 H -0.018042 -4.053916 2.025150 H -0.426732 -2.723907 2.962775 Methylamine-30water-NPT-pos-1_03671 FINAL SINGLE POINT ENERGY -95.744005423773 Magnitude (Debye) : 1.34702 N 1.524365 -2.691234 2.370706 H 2.063072 -2.928475 1.555961 H 1.648471 -1.677042 2.466445 C 0.138589 -3.015985 2.098033 H -0.319631 -2.493374 1.204919 H -0.001671 -4.068109 2.002048 H -0.427284 -2.742873 2.957898 Methylamine-30water-NPT-pos-1_03672 FINAL SINGLE POINT ENERGY -95.744735917157 Magnitude (Debye) : 1.41685 N 1.528774 -2.686167 2.372096 H 2.053839 -2.928873 1.540932 H 1.624247 -1.664285 2.434391 C 0.141803 -3.020517 2.096804 H -0.321542 -2.490857 1.221321 H 0.016885 -4.089347 1.975095 H -0.433062 -2.757250 2.959690 Methylamine-30water-NPT-pos-1_03673 FINAL SINGLE POINT ENERGY -95.744985709407 Magnitude (Debye) : 1.49294 N 1.533388 -2.680762 2.373154 H 2.046306 -2.930982 1.527271 H 1.597985 -1.655828 2.405127 C 0.144419 -3.024698 2.095041 H -0.317637 -2.491447 1.242707 H 0.037800 -4.111491 1.945551 H -0.442869 -2.768502 2.967118 Methylamine-30water-NPT-pos-1_03674 FINAL SINGLE POINT ENERGY -95.744194185427 Magnitude (Debye) : 1.56523 N 1.538131 -2.675074 2.373647 H 2.039621 -2.933773 1.517781 H 1.570925 -1.651279 2.379067 C 0.146407 -3.029058 2.093195 H -0.309362 -2.493296 1.265420 H 0.060845 -4.128447 1.915134 H -0.454078 -2.778781 2.977111 Methylamine-30water-NPT-pos-1_03675 FINAL SINGLE POINT ENERGY -95.742797513107 Magnitude (Debye) : 1.62389 N 1.542881 -2.669213 2.373439 H 2.033506 -2.936418 1.514225 H 1.544369 -1.649352 2.356523 C 0.147821 -3.034052 2.091835 H -0.299016 -2.493699 1.284784 H 0.085332 -4.136008 1.885589 H -0.463721 -2.790239 2.986082 Methylamine-30water-NPT-pos-1_03676 FINAL SINGLE POINT ENERGY -95.741767947240 Magnitude (Debye) : 1.66223 N 1.547461 -2.663300 2.372534 H 2.028500 -2.938527 1.516740 H 1.519541 -1.648266 2.337678 C 0.148806 -3.039957 2.091455 H -0.289018 -2.489931 1.296513 H 0.110240 -4.132617 1.858307 H -0.469447 -2.804535 2.991206 Methylamine-30water-NPT-pos-1_03677 FINAL SINGLE POINT ENERGY -95.741521237031 Magnitude (Debye) : 1.67766 N 1.551648 -2.657417 2.371067 H 2.025903 -2.940218 1.523794 H 1.497510 -1.646337 2.322589 C 0.149536 -3.046755 2.092277 H -0.280838 -2.480555 1.298613 H 0.134418 -4.119534 1.834033 H -0.470061 -2.822613 2.991089 Methylamine-30water-NPT-pos-1_03678 FINAL SINGLE POINT ENERGY -95.741376243219 Magnitude (Debye) : 1.67155 N 1.555196 -2.651573 2.369260 H 2.027437 -2.942003 1.532713 H 1.479182 -1.642549 2.311197 C 0.150154 -3.054067 2.094149 H -0.274378 -2.466375 1.292514 H 0.156786 -4.100668 1.812654 H -0.465722 -2.844650 2.986016 Methylamine-30water-NPT-pos-1_03679 FINAL SINGLE POINT ENERGY -95.740510993473 Magnitude (Debye) : 1.64908 N 1.557882 -2.645716 2.367350 H 2.034612 -2.944441 1.540797 H 1.465328 -1.636823 2.303356 C 0.150794 -3.061226 2.096609 H -0.268404 -2.450114 1.282331 H 0.176537 -4.081910 1.793169 H -0.457930 -2.870121 2.977962 Methylamine-30water-NPT-pos-1_03680 FINAL SINGLE POINT ENERGY -95.739148939614 Magnitude (Debye) : 1.61825 N 1.559564 -2.639778 2.365495 H 2.047973 -2.947658 1.546653 H 1.456584 -1.629863 2.298833 C 0.151634 -3.067504 2.099042 H -0.261551 -2.435163 1.272960 H 0.193246 -4.069477 1.774030 H -0.449246 -2.898002 2.970290 Methylamine-30water-NPT-pos-1_03681 FINAL SINGLE POINT ENERGY -95.738333205885 Magnitude (Debye) : 1.58745 N 1.560223 -2.633740 2.363726 H 2.066649 -2.951042 1.550944 H 1.453378 -1.622689 2.297307 C 0.152903 -3.072395 2.100824 H -0.253066 -2.424397 1.268464 H 0.206797 -4.067331 1.754000 H -0.442593 -2.927120 2.966848 Methylamine-30water-NPT-pos-1_03682 FINAL SINGLE POINT ENERGY -95.738655572056 Magnitude (Debye) : 1.56241 N 1.559959 -2.627657 2.361975 H 2.088558 -2.953387 1.555917 H 1.455843 -1.616128 2.298374 C 0.154818 -3.075806 2.101451 H -0.243059 -2.419523 1.271263 H 0.217163 -4.075179 1.733091 H -0.440070 -2.956596 2.970376 Methylamine-30water-NPT-pos-1_03683 FINAL SINGLE POINT ENERGY -95.739688729594 Magnitude (Debye) : 1.54434 N 1.558951 -2.621649 2.360166 H 2.111152 -2.953393 1.564136 H 1.463744 -1.610473 2.301589 C 0.157502 -3.078022 2.100683 H -0.232488 -2.420805 1.281850 H 0.224281 -4.088862 1.712739 H -0.441828 -2.986069 2.980935 Methylamine-30water-NPT-pos-1_03684 FINAL SINGLE POINT ENERGY -95.740572677340 Magnitude (Debye) : 1.53002 N 1.557394 -2.615858 2.358282 H 2.132239 -2.950209 1.577274 H 1.476471 -1.605449 2.306523 C 0.160951 -3.079550 2.098638 H -0.223086 -2.426958 1.298739 H 0.228149 -4.102702 1.695079 H -0.445899 -3.015516 2.995669 Methylamine-30water-NPT-pos-1_03685 FINAL SINGLE POINT ENERGY -95.740864588541 Magnitude (Debye) : 1.51357 N 1.555460 -2.610407 2.356403 H 2.150587 -2.943778 1.595468 H 1.493098 -1.600437 2.312827 C 0.165088 -3.080950 2.095749 H -0.217229 -2.435217 1.318635 H 0.228991 -4.111821 1.681986 H -0.449170 -3.044858 3.010173 Methylamine-30water-NPT-pos-1_03686 FINAL SINGLE POINT ENERGY -95.740888562859 Magnitude (Debye) : 1.48892 N 1.553260 -2.605352 2.354697 H 2.166192 -2.934925 1.617236 H 1.512462 -1.594881 2.320272 C 0.169840 -3.082723 2.092604 H -0.217604 -2.441856 1.337154 H 0.227349 -4.113403 1.674443 H -0.448674 -3.073725 3.020322 Methylamine-30water-NPT-pos-1_03687 FINAL SINGLE POINT ENERGY -95.741377310685 Magnitude (Debye) : 1.45178 N 1.550840 -2.600667 2.353383 H 2.180179 -2.925190 1.639897 H 1.533247 -1.588655 2.328752 C 0.175146 -3.085160 2.089735 H -0.226462 -2.443475 1.350426 H 0.224066 -4.107113 1.672254 H -0.442468 -3.101455 3.023513 Methylamine-30water-NPT-pos-1_03688 FINAL SINGLE POINT ENERGY -95.742426868795 Magnitude (Debye) : 1.40073 N 1.548212 -2.596253 2.352667 H 2.194223 -2.916363 1.660479 H 1.554066 -1.582211 2.338239 C 0.180914 -3.088197 2.087416 H -0.244562 -2.438740 1.357076 H 0.220203 -4.095081 1.673975 H -0.430014 -3.127221 3.019180 Methylamine-30water-NPT-pos-1_03689 FINAL SINGLE POINT ENERGY -95.743194724233 Magnitude (Debye) : 1.33798 N 1.545424 -2.591994 2.352665 H 2.209508 -2.909846 1.676890 H 1.573543 -1.576399 2.348711 C 0.186980 -3.091366 2.085580 H -0.270527 -2.429226 1.359000 H 0.216910 -4.081506 1.677049 H -0.412237 -3.150203 3.008886 Methylamine-30water-NPT-pos-1_03690 FINAL SINGLE POINT ENERGY -95.742948266987 Magnitude (Debye) : 1.27009 N 1.542624 -2.587821 2.353355 H 2.225780 -2.906129 1.688759 H 1.590419 -1.572075 2.360094 C 0.193139 -3.093956 2.083900 H -0.301269 -2.418496 1.360095 H 0.215271 -4.071534 1.678321 H -0.391362 -3.169772 2.996086 Methylamine-30water-NPT-pos-1_03691 FINAL SINGLE POINT ENERGY -95.742098003666 Magnitude (Debye) : 1.20695 N 1.540063 -2.583744 2.354593 H 2.241234 -2.904740 1.697331 H 1.603669 -1.569696 2.372232 C 0.199208 -3.095313 2.081938 H -0.333071 -2.410364 1.364254 H 0.216143 -4.069211 1.675021 H -0.370418 -3.185669 2.985424 Methylamine-30water-NPT-pos-1_03692 FINAL SINGLE POINT ENERGY -95.741639815928 Magnitude (Debye) : 1.15853 N 1.538032 -2.579842 2.356181 H 2.253356 -2.904637 1.704542 H 1.612578 -1.569083 2.384901 C 0.205037 -3.095127 2.079272 H -0.362553 -2.407621 1.374069 H 0.220051 -4.075276 1.665898 H -0.352296 -3.198075 2.981305 Methylamine-30water-NPT-pos-1_03693 FINAL SINGLE POINT ENERGY -95.741993936822 Magnitude (Debye) : 1.13131 N 1.536770 -2.576226 2.357947 H 2.260081 -2.904741 1.711984 H 1.616782 -1.569438 2.397844 C 0.210464 -3.093531 2.075649 H -0.387236 -2.411526 1.390432 H 0.227157 -4.086588 1.651670 H -0.338580 -3.207500 2.986024 Methylamine-30water-NPT-pos-1_03694 FINAL SINGLE POINT ENERGY -95.742673129386 Magnitude (Debye) : 1.12618 N 1.536402 -2.573000 2.359786 H 2.260621 -2.904321 1.720239 H 1.616254 -1.569616 2.410796 C 0.215292 -3.090992 2.071121 H -0.405840 -2.421695 1.412595 H 0.237282 -4.097766 1.634460 H -0.328897 -3.214546 2.998616 Methylamine-30water-NPT-pos-1_03695 FINAL SINGLE POINT ENERGY -95.742900730691 Magnitude (Debye) : 1.13848 N 1.536909 -2.570210 2.361679 H 2.255794 -2.903174 1.728655 H 1.611235 -1.568588 2.423497 C 0.219342 -3.088116 2.066061 H -0.418484 -2.436161 1.438349 H 0.249968 -4.103564 1.616754 H -0.321350 -3.219768 3.015404 Methylamine-30water-NPT-pos-1_03696 FINAL SINGLE POINT ENERGY -95.742327806059 Magnitude (Debye) : 1.15973 N 1.538144 -2.567820 2.363688 H 2.247863 -2.901598 1.735484 H 1.602175 -1.565901 2.435671 C 0.222547 -3.085495 2.061057 H -0.426749 -2.451572 1.464335 H 0.264581 -4.100499 1.600580 H -0.313625 -3.223703 3.031745 Methylamine-30water-NPT-pos-1_03697 FINAL SINGLE POINT ENERGY -95.741347358204 Magnitude (Debye) : 1.18078 N 1.539878 -2.565710 2.365917 H 2.239831 -2.900108 1.738445 H 1.589695 -1.561897 2.446997 C 0.224995 -3.083583 2.056755 H -0.433351 -2.463757 1.486655 H 0.280430 -4.087550 1.587028 H -0.303940 -3.226944 3.043641 Methylamine-30water-NPT-pos-1_03698 FINAL SINGLE POINT ENERGY -95.740735021833 Magnitude (Debye) : 1.19499 N 1.541891 -2.563726 2.368447 H 2.234237 -2.898925 1.735686 H 1.574595 -1.557556 2.457101 C 0.226872 -3.082594 2.053707 H -0.441068 -2.468889 1.501981 H 0.296877 -4.066273 1.576021 H -0.291486 -3.230157 3.048612 Methylamine-30water-NPT-pos-1_03699 FINAL SINGLE POINT ENERGY -95.740756069827 Magnitude (Debye) : 1.20010 N 1.544057 -2.561755 2.371271 H 2.231974 -2.897450 1.726783 H 1.557847 -1.554039 2.465594 C 0.228322 -3.082392 2.052239 H -0.451133 -2.464989 1.508850 H 0.313424 -4.040540 1.566262 H -0.276517 -3.234065 3.045977 Methylamine-30water-NPT-pos-1_03700 FINAL SINGLE POINT ENERGY -95.740833161763 Magnitude (Debye) : 1.19880 N 1.546383 -2.559768 2.374271 H 2.231960 -2.894185 1.713070 H 1.540538 -1.552171 2.472146 C 0.229353 -3.082502 2.052388 H -0.462252 -2.452761 1.508242 H 0.329748 -4.015681 1.555469 H -0.260278 -3.239418 3.036869 Methylamine-30water-NPT-pos-1_03701 FINAL SINGLE POINT ENERGY -95.740542104329 Magnitude (Debye) : 1.19804 N 1.548950 -2.557824 2.377255 H 2.231932 -2.887217 1.697006 H 1.523761 -1.552102 2.476563 C 0.229890 -3.082290 2.053900 H -0.471229 -2.435027 1.502909 H 0.345615 -3.996739 1.541160 H -0.244843 -3.246991 3.024087 Methylamine-30water-NPT-pos-1_03702 FINAL SINGLE POINT ENERGY -95.740190934185 Magnitude (Debye) : 1.20661 N 1.551841 -2.556029 2.380040 H 2.229666 -2.874940 1.681092 H 1.508467 -1.553258 2.478849 C 0.229897 -3.081260 2.056274 H -0.474546 -2.415344 1.496129 H 0.360631 -3.986192 1.521939 H -0.232788 -3.257589 3.011613 Methylamine-30water-NPT-pos-1_03703 FINAL SINGLE POINT ENERGY -95.740272980148 Magnitude (Debye) : 1.23161 N 1.555069 -2.554489 2.382505 H 2.223878 -2.856588 1.666986 H 1.495359 -1.554591 2.479233 C 0.229461 -3.079258 2.058862 H -0.469644 -2.396832 1.490742 H 0.374002 -3.982737 1.498472 H -0.226545 -3.271940 3.003476 Methylamine-30water-NPT-pos-1_03704 FINAL SINGLE POINT ENERGY -95.740948651964 Magnitude (Debye) : 1.27579 N 1.558560 -2.553268 2.384635 H 2.214605 -2.832431 1.655024 H 1.484844 -1.555023 2.478145 C 0.228758 -3.076462 2.061066 H -0.455505 -2.381539 1.488699 H 0.384578 -3.982278 1.473276 H -0.227499 -3.290403 3.001981 Methylamine-30water-NPT-pos-1_03705 FINAL SINGLE POINT ENERGY -95.741895405258 Magnitude (Debye) : 1.33659 N 1.562156 -2.552358 2.386519 H 2.203120 -2.803659 1.644161 H 1.477052 -1.553913 2.476174 C 0.227975 -3.073248 2.062565 H -0.432766 -2.370163 1.490895 H 0.391196 -3.980150 1.449542 H -0.235297 -3.312583 3.006360 Methylamine-30water-NPT-pos-1_03706 FINAL SINGLE POINT ENERGY -95.742528730905 Magnitude (Debye) : 1.40704 N 1.565650 -2.551681 2.388319 H 2.191427 -2.772027 1.632386 H 1.471888 -1.551310 2.474016 C 0.227277 -3.070060 2.063392 H -0.403648 -2.361923 1.497090 H 0.393052 -3.972886 1.429960 H -0.247961 -3.337189 3.013054 Methylamine-30water-NPT-pos-1_03707 FINAL SINGLE POINT ENERGY -95.742537994982 Magnitude (Debye) : 1.47773 N 1.568860 -2.551116 2.390186 H 2.181342 -2.739339 1.617710 H 1.469096 -1.547894 2.472444 C 0.226824 -3.067326 2.063838 H -0.371698 -2.354576 1.505942 H 0.389914 -3.959018 1.416027 H -0.262710 -3.362297 3.017440 Methylamine-30water-NPT-pos-1_03708 FINAL SINGLE POINT ENERGY -95.742082983741 Magnitude (Debye) : 1.53968 N 1.571705 -2.550553 2.392185 H 2.173524 -2.707026 1.599393 H 1.468302 -1.544648 2.472278 C 0.226778 -3.065373 2.064313 H -0.341183 -2.344836 1.515353 H 0.382177 -3.939221 1.407737 H -0.276865 -3.385831 3.015621 Methylamine-30water-NPT-pos-1_03709 FINAL SINGLE POINT ENERGY -95.741545741568 Magnitude (Debye) : 1.58646 N 1.574237 -2.549931 2.394238 H 2.167111 -2.676060 1.578623 H 1.469048 -1.542459 2.474364 C 0.227264 -3.064327 2.065197 H -0.315984 -2.329511 1.523329 H 0.370801 -3.916126 1.403513 H -0.288445 -3.405989 3.005457 Methylamine-30water-NPT-pos-1_03710 FINAL SINGLE POINT ENERGY -95.741121215054 Magnitude (Debye) : 1.61502 N 1.576606 -2.549239 2.396162 H 2.160256 -2.647135 1.558056 H 1.470814 -1.541820 2.479534 C 0.228297 -3.063999 2.066711 H -0.298318 -2.307165 1.529142 H 0.357128 -3.893740 1.400405 H -0.296464 -3.421543 2.986927 Methylamine-30water-NPT-pos-1_03711 FINAL SINGLE POINT ENERGY -95.740702040078 Magnitude (Debye) : 1.62590 N 1.578973 -2.548516 2.397750 H 2.151119 -2.620874 1.540626 H 1.473056 -1.542719 2.488568 C 0.229776 -3.063878 2.068810 H -0.288164 -2.279198 1.533902 H 0.342585 -3.876267 1.394838 H -0.301079 -3.432058 2.962168 Methylamine-30water-NPT-pos-1_03712 FINAL SINGLE POINT ENERGY -95.740157643757 Magnitude (Debye) : 1.62315 N 1.581455 -2.547840 2.398852 H 2.138667 -2.597880 1.528401 H 1.475254 -1.544744 2.502148 C 0.231570 -3.063312 2.071150 H -0.283868 -2.249335 1.539949 H 0.328333 -3.866369 1.384006 H -0.303607 -3.438044 2.935248 Methylamine-30water-NPT-pos-1_03713 FINAL SINGLE POINT ENERGY -95.739535223917 Magnitude (Debye) : 1.61333 N 1.584081 -2.547307 2.399428 H 2.123033 -2.578634 1.521918 H 1.476982 -1.547367 2.520793 C 0.233616 -3.061772 2.073128 H -0.283264 -2.222004 1.549644 H 0.315056 -3.863757 1.367300 H -0.306234 -3.440893 2.911441 Methylamine-30water-NPT-pos-1_03714 FINAL SINGLE POINT ENERGY -95.739117752906 Magnitude (Debye) : 1.60340 N 1.586786 -2.547013 2.399562 H 2.105516 -2.563365 1.519979 H 1.477976 -1.550287 2.544773 C 0.235909 -3.059009 2.074058 H -0.284529 -2.200859 1.564478 H 0.303040 -3.865295 1.346630 H -0.311168 -3.442377 2.895704 Methylamine-30water-NPT-pos-1_03715 FINAL SINGLE POINT ENERGY -95.739185445464 Magnitude (Debye) : 1.59842 N 1.589426 -2.547021 2.399448 H 2.088274 -2.551923 1.519945 H 1.478190 -1.553714 2.573999 C 0.238413 -3.055065 2.073435 H -0.286565 -2.187936 1.584750 H 0.292390 -3.866571 1.325378 H -0.319345 -3.443742 2.890675 Methylamine-30water-NPT-pos-1_03716 FINAL SINGLE POINT ENERGY -95.739637994931 Magnitude (Debye) : 1.59976 N 1.591821 -2.547356 2.399326 H 2.073716 -2.543744 1.518619 H 1.477817 -1.558410 2.607937 C 0.240981 -3.050215 2.071146 H -0.289118 -2.183355 1.609611 H 0.283190 -3.863632 1.306963 H -0.329546 -3.445031 2.895511 Methylamine-30water-NPT-pos-1_03717 FINAL SINGLE POINT ENERGY -95.740082882296 Magnitude (Debye) : 1.60435 N 1.593823 -2.548019 2.399396 H 2.063661 -2.537896 1.513692 H 1.477252 -1.565466 2.645611 C 0.243380 -3.044867 2.067471 H -0.292793 -2.185300 1.637252 H 0.275558 -3.854037 1.293810 H -0.338796 -3.445278 2.906604 Methylamine-30water-NPT-pos-1_03718 FINAL SINGLE POINT ENERGY -95.740222396668 Magnitude (Debye) : 1.60568 N 1.595371 -2.549006 2.399718 H 2.058657 -2.533215 1.505061 H 1.477026 -1.575895 2.685721 C 0.245398 -3.039448 2.062951 H -0.298944 -2.190330 1.665235 H 0.269632 -3.837248 1.286826 H -0.343665 -3.443300 2.919447 Methylamine-30water-NPT-pos-1_03719 FINAL SINGLE POINT ENERGY -95.740058972356 Magnitude (Debye) : 1.59623 N 1.596501 -2.550337 2.400190 H 2.057945 -2.528480 1.495026 H 1.477711 -1.590220 2.726855 C 0.246911 -3.034279 2.058223 H -0.309262 -2.194196 1.691026 H 0.265534 -3.814662 1.285189 H -0.341442 -3.438387 2.930207 Methylamine-30water-NPT-pos-1_03720 FINAL SINGLE POINT ENERGY -95.739887483994 Magnitude (Debye) : 1.57033 N 1.597303 -2.552061 2.400618 H 2.060078 -2.522568 1.487149 H 1.479820 -1.608254 2.767729 C 0.247869 -3.029442 2.053902 H -0.324949 -2.193301 1.712691 H 0.263328 -3.789378 1.286369 H -0.330729 -3.430593 2.936512 Methylamine-30water-NPT-pos-1_03721 FINAL SINGLE POINT ENERGY -95.740003600580 Magnitude (Debye) : 1.52625 N 1.597870 -2.554253 2.400820 H 2.063704 -2.514559 1.484668 H 1.483750 -1.629132 2.807370 C 0.248236 -3.024711 2.050475 H -0.345760 -2.186234 1.729445 H 0.262971 -3.765547 1.286596 H -0.311613 -3.420768 2.937695 Methylamine-30water-NPT-pos-1_03722 FINAL SINGLE POINT ENERGY -95.740491489311 Magnitude (Debye) : 1.46756 N 1.598262 -2.556997 2.400709 H 2.068104 -2.503790 1.489345 H 1.489753 -1.651589 2.845188 C 0.247961 -3.019618 2.048201 H -0.369655 -2.174262 1.741647 H 0.264279 -3.747047 1.282076 H -0.285619 -3.410473 2.934811 Methylamine-30water-NPT-pos-1_03723 FINAL SINGLE POINT ENERGY -95.741146968665 Magnitude (Debye) : 1.40302 N 1.598487 -2.560353 2.400329 H 2.073426 -2.489867 1.500946 H 1.497938 -1.674351 2.880885 C 0.247012 -3.013683 2.047008 H -0.393417 -2.160409 1.750305 H 0.266914 -3.735769 1.270793 H -0.255493 -3.401836 2.930462 Methylamine-30water-NPT-pos-1_03724 FINAL SINGLE POINT ENERGY -95.741605065854 Magnitude (Debye) : 1.34426 N 1.598500 -2.564330 2.399856 H 2.080638 -2.472605 1.517350 H 1.508277 -1.696510 2.914280 C 0.245423 -3.006627 2.046479 H -0.413745 -2.147979 1.756554 H 0.270386 -3.730643 1.253744 H -0.224705 -3.397251 2.928197 Methylamine-30water-NPT-pos-1_03725 FINAL SINGLE POINT ENERGY -95.741877407821 Magnitude (Debye) : 1.30146 N 1.598229 -2.568872 2.399544 H 2.091161 -2.451972 1.535297 H 1.520594 -1.717695 2.945170 C 0.243288 -2.998442 2.046018 H -0.428122 -2.139459 1.761357 H 0.274085 -3.728349 1.234439 H -0.196558 -3.398779 2.931191 Methylamine-30water-NPT-pos-1_03726 FINAL SINGLE POINT ENERGY -95.742344321253 Magnitude (Debye) : 1.27918 N 1.597631 -2.573865 2.399635 H 2.106110 -2.428118 1.551805 H 1.534553 -1.737995 2.973285 C 0.240715 -2.989362 2.045142 H -0.435275 -2.135978 1.765417 H 0.277360 -3.725030 1.217185 H -0.173196 -3.407332 2.940474 Methylamine-30water-NPT-pos-1_03727 FINAL SINGLE POINT ENERGY -95.742991350443 Magnitude (Debye) : 1.27501 N 1.596750 -2.579150 2.400240 H 2.125374 -2.401550 1.565686 H 1.549648 -1.757694 2.998371 C 0.237797 -2.979804 2.043701 H -0.435345 -2.137115 1.769140 H 0.279615 -3.717716 1.205481 H -0.155187 -3.422113 2.953934 Methylamine-30water-NPT-pos-1_03728 FINAL SINGLE POINT ENERGY -95.743255095962 Magnitude (Debye) : 1.28147 N 1.595758 -2.584535 2.401299 H 2.147170 -2.373342 1.578032 H 1.565212 -1.776998 3.020331 C 0.234645 -2.970291 2.041885 H -0.429901 -2.140872 1.772596 H 0.280401 -3.704983 1.201153 H -0.142004 -3.440841 2.967117 Methylamine-30water-NPT-pos-1_03729 FINAL SINGLE POINT ENERGY -95.742806577972 Magnitude (Debye) : 1.28973 N 1.594909 -2.589813 2.402640 H 2.168532 -2.345089 1.591251 H 1.580454 -1.795882 3.039338 C 0.231442 -2.961358 2.040093 H -0.421701 -2.143924 1.775549 H 0.279474 -3.687106 1.204046 H -0.132854 -3.460568 2.975145 Methylamine-30water-NPT-pos-1_03730 FINAL SINGLE POINT ENERGY -95.742018780854 Magnitude (Debye) : 1.29304 N 1.594465 -2.594796 2.404089 H 2.186374 -2.318572 1.607513 H 1.594530 -1.814099 3.055867 C 0.228427 -2.953428 2.038787 H -0.414025 -2.142377 1.777624 H 0.276815 -3.665947 1.212018 H -0.127219 -3.478523 2.974343 Methylamine-30water-NPT-pos-1_03731 FINAL SINGLE POINT ENERGY -95.741602816509 Magnitude (Debye) : 1.28832 N 1.594623 -2.599344 2.405559 H 2.198457 -2.295312 1.627623 H 1.606614 -1.831297 3.070645 C 0.225816 -2.946683 2.038385 H -0.409486 -2.133184 1.778671 H 0.272611 -3.644582 1.221242 H -0.125026 -3.492665 2.963058 Methylamine-30water-NPT-pos-1_03732 FINAL SINGLE POINT ENERGY -95.741900299737 Magnitude (Debye) : 1.27627 N 1.595466 -2.603381 2.407085 H 2.203954 -2.276211 1.650603 H 1.615972 -1.847168 3.084505 C 0.223712 -2.940987 2.039142 H -0.408841 -2.115642 1.779133 H 0.267180 -3.626468 1.227070 H -0.126632 -3.501990 2.941884 Methylamine-30water-NPT-pos-1_03733 FINAL SINGLE POINT ENERGY -95.742542304838 Magnitude (Debye) : 1.26067 N 1.596937 -2.606900 2.408829 H 2.203616 -2.261340 1.673796 H 1.622023 -1.861568 3.098192 C 0.222088 -2.935941 2.041020 H -0.410702 -2.091853 1.780073 H 0.260845 -3.614045 1.225623 H -0.132778 -3.506710 2.913579 Methylamine-30water-NPT-pos-1_03734 FINAL SINGLE POINT ENERGY -95.742881164841 Magnitude (Debye) : 1.24735 N 1.598857 -2.609954 2.411044 H 2.199510 -2.249928 1.693452 H 1.624390 -1.874560 3.112176 C 0.220864 -2.931068 2.043613 H -0.412398 -2.065728 1.782784 H 0.253841 -3.607404 1.215518 H -0.144520 -3.508275 2.882656 Methylamine-30water-NPT-pos-1_03735 FINAL SINGLE POINT ENERGY -95.742794622357 Magnitude (Debye) : 1.24237 N 1.600977 -2.612637 2.414008 H 2.194207 -2.240717 1.705858 H 1.622954 -1.886366 3.126542 C 0.219982 -2.926002 2.046222 H -0.411209 -2.041391 1.788309 H 0.246330 -3.604091 1.198463 H -0.162991 -3.508991 2.854382 Methylamine-30water-NPT-pos-1_03736 FINAL SINGLE POINT ENERGY -95.742873251096 Magnitude (Debye) : 1.24994 N 1.603074 -2.615032 2.417916 H 2.189482 -2.232674 1.708866 H 1.617896 -1.897233 3.140972 C 0.219413 -2.920578 2.048102 H -0.405224 -2.021954 1.797160 H 0.238484 -3.600297 1.178205 H -0.188808 -3.510984 2.833024 Methylamine-30water-NPT-pos-1_03737 FINAL SINGLE POINT ENERGY -95.743478097008 Magnitude (Debye) : 1.27135 N 1.605032 -2.617174 2.422787 H 2.185312 -2.225677 1.703020 H 1.609696 -1.907273 3.154851 C 0.219108 -2.914864 2.048756 H -0.393717 -2.008882 1.809254 H 0.230540 -3.592408 1.158849 H -0.221245 -3.514841 2.820045 Methylamine-30water-NPT-pos-1_03738 FINAL SINGLE POINT ENERGY -95.744110190289 Magnitude (Debye) : 1.30498 N 1.606840 -2.619041 2.428461 H 2.180018 -2.220561 1.691377 H 1.599080 -1.916350 3.167456 C 0.218954 -2.909144 2.048074 H -0.377219 -2.001769 1.823978 H 0.222806 -3.578025 1.143587 H -0.257815 -3.519078 2.813699 Methylamine-30water-NPT-pos-1_03739 FINAL SINGLE POINT ENERGY -95.744193968425 Magnitude (Debye) : 1.34674 N 1.608523 -2.620605 2.434676 H 2.171409 -2.218503 1.678135 H 1.586924 -1.924076 3.178157 C 0.218813 -2.903826 2.046265 H -0.357421 -1.998375 1.840303 H 0.215624 -3.556345 1.134042 H -0.294807 -3.520982 2.810379 Methylamine-30water-NPT-pos-1_03740 FINAL SINGLE POINT ENERGY -95.743730580269 Magnitude (Debye) : 1.39095 N 1.610074 -2.621877 2.441171 H 2.157968 -2.220289 1.667070 H 1.574150 -1.929890 3.186547 C 0.218583 -2.899296 2.043731 H -0.336839 -1.995018 1.856982 H 0.209332 -3.528190 1.129989 H -0.328362 -3.517985 2.806444 Methylamine-30water-NPT-pos-1_03741 FINAL SINGLE POINT ENERGY -95.743123153112 Magnitude (Debye) : 1.43174 N 1.611420 -2.622933 2.447762 H 2.139505 -2.225908 1.660497 H 1.561639 -1.933220 3.192481 C 0.218222 -2.895790 2.040956 H -0.318130 -1.987591 1.872837 H 0.204214 -3.495844 1.129299 H -0.355399 -3.508599 2.799369 Methylamine-30water-NPT-pos-1_03742 FINAL SINGLE POINT ENERGY -95.742679509282 Magnitude (Debye) : 1.46451 N 1.612412 -2.623907 2.454367 H 2.117276 -2.234439 1.658794 H 1.550168 -1.933638 3.196010 C 0.217716 -2.893261 2.038429 H -0.303109 -1.973191 1.887064 H 0.200457 -3.462608 1.128224 H -0.374121 -3.492743 2.788154 Methylamine-30water-NPT-pos-1_03743 FINAL SINGLE POINT ENERGY -95.742332490387 Magnitude (Debye) : 1.48736 N 1.612842 -2.624966 2.461014 H 2.093748 -2.244188 1.660428 H 1.540379 -1.930985 3.197287 C 0.217035 -2.891326 2.036534 H -0.291998 -1.951610 1.899356 H 0.198130 -3.431930 1.122421 H -0.384252 -3.471741 2.773370 Methylamine-30water-NPT-pos-1_03744 FINAL SINGLE POINT ENERGY -95.741812813297 Magnitude (Debye) : 1.50203 N 1.612486 -2.626277 2.467805 H 2.072000 -2.253086 1.662584 H 1.532753 -1.925403 3.196487 C 0.216150 -2.889362 2.035417 H -0.283538 -1.925510 1.909751 H 0.197205 -3.406175 1.108831 H -0.387127 -3.448210 2.757077 Methylamine-30water-NPT-pos-1_03745 FINAL SINGLE POINT ENERGY -95.740926690607 Magnitude (Debye) : 1.51353 N 1.611170 -2.627960 2.474819 H 2.054787 -2.259377 1.662537 H 1.527601 -1.917292 3.193793 C 0.215091 -2.886707 2.034860 H -0.275843 -1.899152 1.918350 H 0.197606 -3.385709 1.087545 H -0.385562 -3.425764 2.742552 Methylamine-30water-NPT-pos-1_03746 FINAL SINGLE POINT ENERGY -95.739832644187 Magnitude (Debye) : 1.52805 N 1.608832 -2.630035 2.482005 H 2.043591 -2.262337 1.659318 H 1.525050 -1.907210 3.189397 C 0.213965 -2.882830 2.034332 H -0.267293 -1.876737 1.925157 H 0.199217 -3.369097 1.062067 H -0.383204 -3.408307 2.733480 Methylamine-30water-NPT-pos-1_03747 FINAL SINGLE POINT ENERGY -95.739073685648 Magnitude (Debye) : 1.55016 N 1.605542 -2.632407 2.489123 H 2.038293 -2.262565 1.654473 H 1.525040 -1.895801 3.183524 C 0.212891 -2.877429 2.033239 H -0.257056 -1.861223 1.930077 H 0.201858 -3.354221 1.037685 H -0.383126 -3.398789 2.732430 Methylamine-30water-NPT-pos-1_03748 FINAL SINGLE POINT ENERGY -95.738983118477 Magnitude (Debye) : 1.58063 N 1.601465 -2.634892 2.495818 H 2.037668 -2.261585 1.651212 H 1.527338 -1.883767 3.176446 C 0.211884 -2.870495 2.031224 H -0.245239 -1.853763 1.932991 H 0.205278 -3.339358 1.019378 H -0.386282 -3.397931 2.739230 Methylamine-30water-NPT-pos-1_03749 FINAL SINGLE POINT ENERGY -95.739299467597 Magnitude (Debye) : 1.61588 N 1.596796 -2.637281 2.501745 H 2.040243 -2.261144 1.652729 H 1.531562 -1.871861 3.168507 C 0.210830 -2.862309 2.028303 H -0.232872 -1.853490 1.933813 H 0.209198 -3.323722 1.010398 H -0.391134 -3.403960 2.750695 Methylamine-30water-NPT-pos-1_03750 FINAL SINGLE POINT ENERGY -95.739558279965 Magnitude (Debye) : 1.64903 N 1.591714 -2.639388 2.506674 H 2.044957 -2.262644 1.660871 H 1.537198 -1.860873 3.160161 C 0.209571 -2.853363 2.024807 H -0.221771 -1.857583 1.932522 H 0.213359 -3.307578 1.011650 H -0.394834 -3.413621 2.762084 Methylamine-30water-NPT-pos-1_03751 FINAL SINGLE POINT ENERGY -95.739603291460 Magnitude (Debye) : 1.67198 N 1.586359 -2.641079 2.510535 H 2.051501 -2.266862 1.675540 H 1.543639 -1.851550 3.152003 C 0.208015 -2.844217 2.021235 H -0.214252 -1.861767 1.929170 H 0.217579 -3.292167 1.021538 H -0.394761 -3.423516 2.768969 Methylamine-30water-NPT-pos-1_03752 FINAL SINGLE POINT ENERGY -95.739669336051 Magnitude (Debye) : 1.67767 N 1.580814 -2.642283 2.513411 H 2.060377 -2.273896 1.694728 H 1.550229 -1.844493 3.144769 C 0.206160 -2.835342 2.018139 H -0.212549 -1.861581 1.923892 H 0.221771 -3.279492 1.036194 H -0.389448 -3.430993 2.768420 Methylamine-30water-NPT-pos-1_03753 FINAL SINGLE POINT ENERGY -95.740198841133 Magnitude (Debye) : 1.66199 N 1.575115 -2.642982 2.515498 H 2.072722 -2.283299 1.715104 H 1.556333 -1.840042 3.139290 C 0.204057 -2.826966 2.016007 H -0.218004 -1.854292 1.916953 H 0.225943 -3.271881 1.050333 H -0.378869 -3.434555 2.759453 Methylamine-30water-NPT-pos-1_03754 FINAL SINGLE POINT ENERGY -95.741368153862 Magnitude (Debye) : 1.62514 N 1.569279 -2.643190 2.517027 H 2.089774 -2.294460 1.733151 H 1.561406 -1.838221 3.136375 C 0.201756 -2.818993 2.015102 H -0.230432 -1.840378 1.908772 H 0.230156 -3.271151 1.059024 H -0.364441 -3.434045 2.743103 Methylamine-30water-NPT-pos-1_03755 FINAL SINGLE POINT ENERGY -95.742675547343 Magnitude (Debye) : 1.57204 N 1.563356 -2.642908 2.518169 H 2.112011 -2.307102 1.746617 H 1.565049 -1.838762 3.136655 C 0.199312 -2.811092 2.015292 H -0.248172 -1.823321 1.899864 H 0.234435 -3.277601 1.059886 H -0.348883 -3.430719 2.722297 Methylamine-30water-NPT-pos-1_03756 FINAL SINGLE POINT ENERGY -95.743265669571 Magnitude (Debye) : 1.51101 N 1.557470 -2.642091 2.518959 H 2.138405 -2.321563 1.755492 H 1.567046 -1.841212 3.140407 C 0.196809 -2.802874 2.016003 H -0.268765 -1.807883 1.890728 H 0.238678 -3.289519 1.054182 H -0.335833 -3.427080 2.701364 Methylamine-30water-NPT-pos-1_03757 FINAL SINGLE POINT ENERGY -95.743023920617 Magnitude (Debye) : 1.45081 N 1.551824 -2.640659 2.519326 H 2.166400 -2.338601 1.761764 H 1.567377 -1.845084 3.147446 C 0.194362 -2.794068 2.016412 H -0.289753 -1.798232 1.881756 H 0.242638 -3.303730 1.045804 H -0.328945 -3.426066 2.684857 Methylamine-30water-NPT-pos-1_03758 FINAL SINGLE POINT ENERGY -95.742737875456 Magnitude (Debye) : 1.39770 N 1.546639 -2.638530 2.519182 H 2.192723 -2.358853 1.768186 H 1.566194 -1.849991 3.157127 C 0.192035 -2.784652 2.015791 H -0.309228 -1.796793 1.873194 H 0.245992 -3.316744 1.039178 H -0.330491 -3.429494 2.675737 Methylamine-30water-NPT-pos-1_03759 FINAL SINGLE POINT ENERGY -95.742889037727 Magnitude (Debye) : 1.35400 N 1.542093 -2.635668 2.518514 H 2.214461 -2.382405 1.776977 H 1.563801 -1.855682 3.168452 C 0.189773 -2.774938 2.013775 H -0.326123 -1.803817 1.865133 H 0.248432 -3.325748 1.037627 H -0.340243 -3.436649 2.674007 Methylamine-30water-NPT-pos-1_03760 FINAL SINGLE POINT ENERGY -95.743133212649 Magnitude (Debye) : 1.31810 N 1.538258 -2.632101 2.517432 H 2.229899 -2.408678 1.789028 H 1.560611 -1.861984 3.180251 C 0.187424 -2.765522 2.010403 H -0.340356 -1.817377 1.857489 H 0.249751 -3.329134 1.042617 H -0.355698 -3.444422 2.677062 Methylamine-30water-NPT-pos-1_03761 FINAL SINGLE POINT ENERGY -95.742925488764 Magnitude (Debye) : 1.28523 N 1.535079 -2.627914 2.516164 H 2.238970 -2.436538 1.803627 H 1.557111 -1.868670 3.191394 C 0.184845 -2.757117 2.006007 H -0.352803 -1.833702 1.849990 H 0.249894 -3.326694 1.053562 H -0.373377 -3.448859 2.681331 Methylamine-30water-NPT-pos-1_03762 FINAL SINGLE POINT ENERGY -95.742148211533 Magnitude (Debye) : 1.24934 N 1.532370 -2.623244 2.515022 H 2.243289 -2.464555 1.818622 H 1.553820 -1.875320 3.200973 C 0.181968 -2.750341 2.001071 H -0.364986 -1.848027 1.842219 H 0.248992 -3.319648 1.067897 H -0.390099 -3.446722 2.683785 Methylamine-30water-NPT-pos-1_03763 FINAL SINGLE POINT ENERGY -95.741284252087 Magnitude (Debye) : 1.20573 N 1.529857 -2.618253 2.514340 H 2.245638 -2.491346 1.831066 H 1.551243 -1.881216 3.208439 C 0.178790 -2.745543 1.996130 H -0.378309 -1.856069 1.833775 H 0.247353 -3.310451 1.081436 H -0.403672 -3.436278 2.682648 Methylamine-30water-NPT-pos-1_03764 FINAL SINGLE POINT ENERGY -95.741013397639 Magnitude (Debye) : 1.15358 N 1.527264 -2.613100 2.514378 H 2.248760 -2.515879 1.838389 H 1.549821 -1.885336 3.213622 C 0.175308 -2.742684 1.991651 H -0.393039 -1.855689 1.824478 H 0.245396 -3.302185 1.089322 H -0.413138 -3.417483 2.677559 Methylamine-30water-NPT-pos-1_03765 FINAL SINGLE POINT ENERGY -95.741492875534 Magnitude (Debye) : 1.09732 N 1.524426 -2.607928 2.515220 H 2.253839 -2.537590 1.839717 H 1.549889 -1.886469 3.216615 C 0.171488 -2.741360 1.987878 H -0.407765 -1.847673 1.814459 H 0.243492 -3.297413 1.087767 H -0.418841 -3.391912 2.669539 Methylamine-30water-NPT-pos-1_03766 FINAL SINGLE POINT ENERGY -95.742010532713 Magnitude (Debye) : 1.04607 N 1.521336 -2.602848 2.516755 H 2.259763 -2.556232 1.836383 H 1.551642 -1.883481 3.217545 C 0.167313 -2.740974 1.984694 H -0.419838 -1.835013 1.804044 H 0.241783 -3.296972 1.075960 H -0.422413 -3.362571 2.660862 Methylamine-30water-NPT-pos-1_03767 FINAL SINGLE POINT ENERGY -95.741849358106 Magnitude (Debye) : 1.01080 N 1.518106 -2.597953 2.518748 H 2.263858 -2.571609 1.831164 H 1.555095 -1.875641 3.216297 C 0.162857 -2.740933 1.981624 H -0.426425 -1.821390 1.793537 H 0.240106 -3.299648 1.056684 H -0.426513 -3.333422 2.654689 Methylamine-30water-NPT-pos-1_03768 FINAL SINGLE POINT ENERGY -95.741283808265 Magnitude (Debye) : 1.00034 N 1.514864 -2.593312 2.520973 H 2.263404 -2.583482 1.826883 H 1.560069 -1.862875 3.212351 C 0.158286 -2.740789 1.978036 H -0.425425 -1.809871 1.783102 H 0.238086 -3.303063 1.035027 H -0.434009 -3.308369 2.654121 Methylamine-30water-NPT-pos-1_03769 FINAL SINGLE POINT ENERGY -95.741204190254 Magnitude (Debye) : 1.01841 N 1.511674 -2.588971 2.523301 H 2.256873 -2.591648 1.825288 H 1.566173 -1.845814 3.204832 C 0.153773 -2.740312 1.973445 H -0.415946 -1.802223 1.772733 H 0.235320 -3.304947 1.016308 H -0.446613 -3.289832 2.660701 Methylamine-30water-NPT-pos-1_03770 FINAL SINGLE POINT ENERGY -95.741800568637 Magnitude (Debye) : 1.06288 N 1.508496 -2.584946 2.525723 H 2.244497 -2.596084 1.826511 H 1.572828 -1.825573 3.192781 C 0.149394 -2.739527 1.967728 H -0.398436 -1.798656 1.762268 H 0.231528 -3.303967 1.004525 H -0.463779 -3.277799 2.673237 Methylamine-30water-NPT-pos-1_03771 FINAL SINGLE POINT ENERGY -95.742387184394 Magnitude (Debye) : 1.12667 N 1.505190 -2.581244 2.528335 H 2.228242 -2.597049 1.829057 H 1.579323 -1.803385 3.175520 C 0.145134 -2.738651 1.961152 H -0.374579 -1.797819 1.751392 H 0.226643 -3.300045 1.001591 H -0.482931 -3.270219 2.688123 Methylamine-30water-NPT-pos-1_03772 FINAL SINGLE POINT ENERGY -95.742372555972 Magnitude (Debye) : 1.19995 N 1.501555 -2.577878 2.531281 H 2.211212 -2.595097 1.830300 H 1.584887 -1.780239 3.152936 C 0.140955 -2.737970 1.954255 H -0.346988 -1.797078 1.739658 H 0.220858 -3.294369 1.007087 H -0.500781 -3.264268 2.700893 Methylamine-30water-NPT-pos-1_03773 FINAL SINGLE POINT ENERGY -95.741916383514 Magnitude (Debye) : 1.27295 N 1.497416 -2.574875 2.534670 H 2.196426 -2.590980 1.827596 H 1.588767 -1.756641 3.125553 C 0.136854 -2.737691 1.947694 H -0.318609 -1.793267 1.726562 H 0.214605 -3.289257 1.018344 H -0.514615 -3.257441 2.707762 Methylamine-30water-NPT-pos-1_03774 FINAL SINGLE POINT ENERGY -95.741605676584 Magnitude (Debye) : 1.33846 N 1.492713 -2.572281 2.538481 H 2.185376 -2.585501 1.819701 H 1.590299 -1.732631 3.094395 C 0.132859 -2.737819 1.942105 H -0.291925 -1.784002 1.711730 H 0.208495 -3.287764 1.031005 H -0.522985 -3.248084 2.706499 Methylamine-30water-NPT-pos-1_03775 FINAL SINGLE POINT ENERGY -95.741785662451 Magnitude (Debye) : 1.39328 N 1.487553 -2.570137 2.542523 H 2.177321 -2.579410 1.807592 H 1.588944 -1.708034 3.060673 C 0.129010 -2.738104 1.937931 H -0.268314 -1.769038 1.695137 H 0.203165 -3.292841 1.040406 H -0.525958 -3.235575 2.696775 Methylamine-30water-NPT-pos-1_03776 FINAL SINGLE POINT ENERGY -95.742170273185 Magnitude (Debye) : 1.43842 N 1.482154 -2.568448 2.546493 H 2.169936 -2.573394 1.793987 H 1.584289 -1.682878 3.025476 C 0.125383 -2.738115 1.935249 H -0.247987 -1.750684 1.677171 H 0.199087 -3.306073 1.043643 H -0.525182 -3.220388 2.680268 Methylamine-30water-NPT-pos-1_03777 FINAL SINGLE POINT ENERGY -95.742058225522 Magnitude (Debye) : 1.47791 N 1.476753 -2.567160 2.550082 H 2.160684 -2.568113 1.782010 H 1.576037 -1.657759 2.989612 C 0.122141 -2.737413 1.933671 H -0.230482 -1.732888 1.658482 H 0.196429 -3.326718 1.041116 H -0.523797 -3.204053 2.660525 Methylamine-30water-NPT-pos-1_03778 FINAL SINGLE POINT ENERGY -95.741209987315 Magnitude (Debye) : 1.51647 N 1.471520 -2.566151 2.553066 H 2.147970 -2.564228 1.773973 H 1.564029 -1.633904 2.953682 C 0.119539 -2.735701 1.932458 H -0.215260 -1.719698 1.639726 H 0.195071 -3.351905 1.036165 H -0.525913 -3.188803 2.642284 Methylamine-30water-NPT-pos-1_03779 FINAL SINGLE POINT ENERGY -95.740341651917 Magnitude (Debye) : 1.55730 N 1.466513 -2.565258 2.555339 H 2.131675 -2.562397 1.770708 H 1.548322 -1.612873 2.918293 C 0.117839 -2.732906 1.930833 H -0.202060 -1.713989 1.621348 H 0.194733 -3.377856 1.033196 H -0.535273 -3.176641 2.629897 Methylamine-30water-NPT-pos-1_03780 FINAL SINGLE POINT ENERGY -95.740130708843 Magnitude (Debye) : 1.60093 N 1.461670 -2.564316 2.556913 H 2.113207 -2.563255 1.771399 H 1.529274 -1.596053 2.884246 C 0.117145 -2.729231 1.928309 H -0.191026 -1.716786 1.603458 H 0.195118 -3.401178 1.035881 H -0.553357 -3.168094 2.625267 Methylamine-30water-NPT-pos-1_03781 FINAL SINGLE POINT ENERGY -95.740233309363 Magnitude (Debye) : 1.64519 N 1.456831 -2.563196 2.557904 H 2.095158 -2.567370 1.773883 H 1.507573 -1.584175 2.852577 C 0.117309 -2.725148 1.924851 H -0.182694 -1.727067 1.585753 H 0.195983 -3.419646 1.046236 H -0.578337 -3.161661 2.626919 Methylamine-30water-NPT-pos-1_03782 FINAL SINGLE POINT ENERGY -95.739980943315 Magnitude (Debye) : 1.68529 N 1.451790 -2.561835 2.558471 H 2.080523 -2.575177 1.775468 H 1.484222 -1.577031 2.824468 C 0.117991 -2.721279 1.920797 H -0.177876 -1.741986 1.567497 H 0.197193 -3.432533 1.064355 H -0.605984 -3.154579 2.631149 Methylamine-30water-NPT-pos-1_03783 FINAL SINGLE POINT ENERGY -95.739340997787 Magnitude (Debye) : 1.71481 N 1.446379 -2.560232 2.558734 H 2.071573 -2.586883 1.774244 H 1.460475 -1.573495 2.801069 C 0.118800 -2.718210 1.916666 H -0.177444 -1.757601 1.547645 H 0.198728 -3.440716 1.088465 H -0.631593 -3.144128 2.634050 Methylamine-30water-NPT-pos-1_03784 FINAL SINGLE POINT ENERGY -95.738748894527 Magnitude (Debye) : 1.72736 N 1.440544 -2.558442 2.558695 H 2.068863 -2.602326 1.770268 H 1.437741 -1.571827 2.783285 C 0.119386 -2.716307 1.912992 H -0.181958 -1.770211 1.525201 H 0.200679 -3.446595 1.115211 H -0.651457 -3.128476 2.632883 Methylamine-30water-NPT-pos-1_03785 FINAL SINGLE POINT ENERGY -95.738559267441 Magnitude (Debye) : 1.71866 N 1.434357 -2.556548 2.558237 H 2.071073 -2.620863 1.765711 H 1.417448 -1.570247 2.771603 C 0.119471 -2.715592 1.910188 H -0.191213 -1.777909 1.499763 H 0.203198 -3.453634 1.140315 H -0.663551 -3.106960 2.626588 Methylamine-30water-NPT-pos-1_03786 FINAL SINGLE POINT ENERGY -95.738860088383 Magnitude (Debye) : 1.68831 N 1.427971 -2.554625 2.557206 H 2.075802 -2.641390 1.763806 H 1.400925 -1.567578 2.766019 C 0.118858 -2.715777 1.908413 H -0.203993 -1.781399 1.471899 H 0.206376 -3.465257 1.159855 H -0.667740 -3.080062 2.615834 Methylamine-30water-NPT-pos-1_03787 FINAL SINGLE POINT ENERGY -95.739406133804 Magnitude (Debye) : 1.64070 N 1.421548 -2.552712 2.555507 H 2.080674 -2.662530 1.767416 H 1.389297 -1.563686 2.766049 C 0.117468 -2.716443 1.907477 H -0.218258 -1.783402 1.443018 H 0.210070 -3.483266 1.171836 H -0.665825 -3.049285 2.602918 Methylamine-30water-NPT-pos-1_03788 FINAL SINGLE POINT ENERGY -95.739725170613 Magnitude (Debye) : 1.58413 N 1.415200 -2.550796 2.553164 H 2.084172 -2.682921 1.778019 H 1.383394 -1.559448 2.770832 C 0.115383 -2.717262 1.906838 H -0.231664 -1.787226 1.414836 H 0.213767 -3.506802 1.177071 H -0.661349 -3.016908 2.591475 Methylamine-30water-NPT-pos-1_03789 FINAL SINGLE POINT ENERGY -95.739757752614 Magnitude (Debye) : 1.52827 N 1.408963 -2.548829 2.550335 H 2.086056 -2.701514 1.795302 H 1.383670 -1.556305 2.779285 C 0.112830 -2.718105 1.905771 H -0.242122 -1.795468 1.388812 H 0.216617 -3.532771 1.178597 H -0.658799 -2.985485 2.585700 Methylamine-30water-NPT-pos-1_03790 FINAL SINGLE POINT ENERGY -95.740062595028 Magnitude (Debye) : 1.48069 N 1.402800 -2.546760 2.547290 H 2.087411 -2.717799 1.817257 H 1.390145 -1.555622 2.790284 C 0.110051 -2.719038 1.903640 H -0.248188 -1.809326 1.365801 H 0.217636 -3.557347 1.180188 H -0.661875 -2.957072 2.588822 Methylamine-30water-NPT-pos-1_03791 FINAL SINGLE POINT ENERGY -95.741020967199 Magnitude (Debye) : 1.44446 N 1.396616 -2.544556 2.544356 H 2.090278 -2.731870 1.840768 H 1.402394 -1.558140 2.802812 C 0.107138 -2.720268 1.900159 H -0.249264 -1.828406 1.345895 H 0.215947 -3.577400 1.185055 H -0.671468 -2.932574 2.601368 Methylamine-30water-NPT-pos-1_03792 FINAL SINGLE POINT ENERGY -95.742232886259 Magnitude (Debye) : 1.41754 N 1.390325 -2.542234 2.541829 H 2.096757 -2.744234 1.862692 H 1.419584 -1.563669 2.816071 C 0.103968 -2.722059 1.895488 H -0.245653 -1.850830 1.328401 H 0.210955 -3.591297 1.195149 H -0.685102 -2.911758 2.620641 Methylamine-30water-NPT-pos-1_03793 FINAL SINGLE POINT ENERGY -95.743092494645 Magnitude (Debye) : 1.39421 N 1.383925 -2.539881 2.539881 H 2.107749 -2.755400 1.881127 H 1.440563 -1.571126 2.829512 C 0.100318 -2.724634 1.890132 H -0.238444 -1.873584 1.311938 H 0.202455 -3.599218 1.210915 H -0.698427 -2.893832 2.641980 Methylamine-30water-NPT-pos-1_03794 FINAL SINGLE POINT ENERGY -95.743332023619 Magnitude (Debye) : 1.36766 N 1.377562 -2.537651 2.538524 H 2.122115 -2.765491 1.896066 H 1.463964 -1.578924 2.842764 C 0.096001 -2.728077 1.884763 H -0.229194 -1.893218 1.294780 H 0.190647 -3.603192 1.231296 H -0.707307 -2.877992 2.660624 Methylamine-30water-NPT-pos-1_03795 FINAL SINGLE POINT ENERGY -95.743163325635 Magnitude (Debye) : 1.33284 N 1.371507 -2.535726 2.537657 H 2.136974 -2.774200 1.908908 H 1.488283 -1.585633 2.855469 C 0.090936 -2.732252 1.880041 H -0.219401 -1.906963 1.275516 H 0.176083 -3.606828 1.253973 H -0.709119 -2.863633 2.672992 Methylamine-30water-NPT-pos-1_03796 FINAL SINGLE POINT ENERGY -95.743072703503 Magnitude (Debye) : 1.28887 N 1.366074 -2.534257 2.537169 H 2.148939 -2.781078 1.921312 H 1.511897 -1.590570 2.867109 C 0.085146 -2.736794 1.876457 H -0.209988 -1.913880 1.253826 H 0.159522 -3.614472 1.276010 H -0.703212 -2.850353 2.677273 Methylamine-30water-NPT-pos-1_03797 FINAL SINGLE POINT ENERGY -95.743314453888 Magnitude (Debye) : 1.24010 N 1.361525 -2.533316 2.537001 H 2.155406 -2.785898 1.934234 H 1.533094 -1.593971 2.876949 C 0.078762 -2.741209 1.874194 H -0.201130 -1.915317 1.230841 H 0.141723 -3.629598 1.294967 H -0.690971 -2.837905 2.673662 Methylamine-30water-NPT-pos-1_03798 FINAL SINGLE POINT ENERGY -95.743500721728 Magnitude (Debye) : 1.19486 N 1.358008 -2.532902 2.537174 H 2.155358 -2.788905 1.947486 H 1.550172 -1.596655 2.884157 C 0.072051 -2.745088 1.873050 H -0.192502 -1.914283 1.208748 H 0.123287 -3.653000 1.310033 H -0.675723 -2.826162 2.664442 Methylamine-30water-NPT-pos-1_03799 FINAL SINGLE POINT ENERGY -95.742985079987 Magnitude (Debye) : 1.16224 N 1.355520 -2.532977 2.537769 H 2.149629 -2.790881 1.959723 H 1.561641 -1.599419 2.888041 C 0.065418 -2.748267 1.872503 H -0.183701 -1.914217 1.189930 H 0.104655 -3.682143 1.322308 H -0.662345 -2.815070 2.653746 Methylamine-30water-NPT-pos-1_03800 FINAL SINGLE POINT ENERGY -95.741944696675 Magnitude (Debye) : 1.14859 N 1.353912 -2.533498 2.538894 H 2.140631 -2.793031 1.968753 H 1.566454 -1.602490 2.888251 C 0.059330 -2.750837 1.871924 H -0.174545 -1.917869 1.176163 H 0.086210 -3.712310 1.333994 H -0.656146 -2.804545 2.646495 Methylamine-30water-NPT-pos-1_03801 FINAL SINGLE POINT ENERGY -95.741408651321 Magnitude (Debye) : 1.15569 N 1.352928 -2.534456 2.540634 H 2.131452 -2.796624 1.972213 H 1.564175 -1.605278 2.884839 C 0.054155 -2.753046 1.870870 H -0.165189 -1.926630 1.168123 H 0.068350 -3.738542 1.347271 H -0.660803 -2.794338 2.646245 Methylamine-30water-NPT-pos-1_03802 FINAL SINGLE POINT ENERGY -95.741826277037 Magnitude (Debye) : 1.18126 N 1.352312 -2.535903 2.542994 H 2.124420 -2.802445 1.968575 H 1.555024 -1.606489 2.878182 C 0.049996 -2.755208 1.869336 H -0.156120 -1.940264 1.165181 H 0.051481 -3.757133 1.363557 H -0.676407 -2.783994 2.653060 Methylamine-30water-NPT-pos-1_03803 FINAL SINGLE POINT ENERGY -95.742471906698 Magnitude (Debye) : 1.22041 N 1.351903 -2.537956 2.545859 H 2.119861 -2.810298 1.958022 H 1.539773 -1.604617 2.868750 C 0.046685 -2.757622 1.867775 H -0.148068 -1.956969 1.165448 H 0.035974 -3.766377 1.383250 H -0.699404 -2.773003 2.663452 Methylamine-30water-NPT-pos-1_03804 FINAL SINGLE POINT ENERGY -95.742576793832 Magnitude (Debye) : 1.26695 N 1.351670 -2.540750 2.549019 H 2.116043 -2.818950 1.942517 H 1.519512 -1.598696 2.856824 C 0.043922 -2.760508 1.866902 H -0.141849 -1.973829 1.166138 H 0.022125 -3.766841 1.405708 H -0.724510 -2.760994 2.672470 Methylamine-30water-NPT-pos-1_03805 FINAL SINGLE POINT ENERGY -95.742198027421 Magnitude (Debye) : 1.31474 N 1.351653 -2.544360 2.552240 H 2.110333 -2.826591 1.924967 H 1.495420 -1.588998 2.842314 C 0.041426 -2.763921 1.867443 H -0.138100 -1.987791 1.164389 H 0.010105 -3.761342 1.429352 H -0.746786 -2.747817 2.675905 Methylamine-30water-NPT-pos-1_03806 FINAL SINGLE POINT ENERGY -95.741923451478 Magnitude (Debye) : 1.35928 N 1.351872 -2.548736 2.555333 H 2.100595 -2.831479 1.908101 H 1.468672 -1.577227 2.824820 C 0.038999 -2.767679 1.869925 H -0.136980 -1.996983 1.158412 H -0.000076 -3.754520 1.451926 H -0.762815 -2.733501 2.671412 Methylamine-30water-NPT-pos-1_03807 FINAL SINGLE POINT ENERGY -95.742178654651 Magnitude (Debye) : 1.39907 N 1.352269 -2.553700 2.558191 H 2.086065 -2.832453 1.893642 H 1.440486 -1.566022 2.803947 C 0.036534 -2.771384 1.874550 H -0.137999 -2.001675 1.148339 H -0.008564 -3.751647 1.471043 H -0.771124 -2.718177 2.658793 Methylamine-30water-NPT-pos-1_03808 FINAL SINGLE POINT ENERGY -95.742805343910 Magnitude (Debye) : 1.43611 N 1.352687 -2.559003 2.560784 H 2.067603 -2.829185 1.881926 H 1.412173 -1.558037 2.779673 C 0.034026 -2.774615 1.881134 H -0.140096 -2.004112 1.136098 H -0.015589 -3.756568 1.485037 H -0.772309 -2.702005 2.639935 Methylamine-30water-NPT-pos-1_03809 FINAL SINGLE POINT ENERGY -95.743063853118 Magnitude (Debye) : 1.47486 N 1.352882 -2.564383 2.563143 H 2.047465 -2.822188 1.871919 H 1.385117 -1.555055 2.752559 C 0.031581 -2.777175 1.889146 H -0.141950 -2.007393 1.124411 H -0.021347 -3.769748 1.493721 H -0.769022 -2.685092 2.618600 Methylamine-30water-NPT-pos-1_03810 FINAL SINGLE POINT ENERGY -95.742353273274 Magnitude (Debye) : 1.51962 N 1.352583 -2.569629 2.565326 H 2.028634 -2.812577 1.861686 H 1.360670 -1.557431 2.723775 C 0.029413 -2.779212 1.897830 H -0.142298 -2.014247 1.115687 H -0.025975 -3.788063 1.498475 H -0.765565 -2.667434 2.599840 Methylamine-30water-NPT-pos-1_03811 FINAL SINGLE POINT ENERGY -95.741112794799 Magnitude (Debye) : 1.57196 N 1.351568 -2.574628 2.567366 H 2.013762 -2.801646 1.849361 H 1.340014 -1.563939 2.694949 C 0.027767 -2.781128 1.906427 H -0.140181 -2.026251 1.111308 H -0.029629 -3.806531 1.501589 H -0.766575 -2.648958 2.588666 Methylamine-30water-NPT-pos-1_03812 FINAL SINGLE POINT ENERGY -95.740264393965 Magnitude (Debye) : 1.62958 N 1.349752 -2.579383 2.569203 H 2.004076 -2.790417 1.834332 H 1.324037 -1.572086 2.667915 C 0.026755 -2.783395 1.914428 H -0.135083 -2.043542 1.111353 H -0.032587 -3.820495 1.505426 H -0.774743 -2.629786 2.588029 Methylamine-30water-NPT-pos-1_03813 FINAL SINGLE POINT ENERGY -95.739890043527 Magnitude (Debye) : 1.68683 N 1.347220 -2.583976 2.570672 H 1.998946 -2.779464 1.817858 H 1.313264 -1.578939 2.644415 C 0.026225 -2.786398 1.921747 H -0.127000 -2.064853 1.114611 H -0.035274 -3.827042 1.511852 H -0.789019 -2.610592 2.597414 Methylamine-30water-NPT-pos-1_03814 FINAL SINGLE POINT ENERGY -95.739431879622 Magnitude (Debye) : 1.73614 N 1.344177 -2.588474 2.571547 H 1.996443 -2.769087 1.802571 H 1.307879 -1.582303 2.625886 C 0.025799 -2.790354 1.928670 H -0.116416 -2.087819 1.118852 H -0.038224 -3.825579 1.521943 H -0.805111 -2.592647 2.613403 Methylamine-30water-NPT-pos-1_03815 FINAL SINGLE POINT ENERGY -95.738723265536 Magnitude (Debye) : 1.77007 N 1.340868 -2.592843 2.571626 H 1.994410 -2.759606 1.791285 H 1.307785 -1.581700 2.613370 C 0.025054 -2.795278 1.935671 H -0.104173 -2.109592 1.121413 H -0.042018 -3.817936 1.535868 H -0.817760 -2.577421 2.631568 Methylamine-30water-NPT-pos-1_03816 FINAL SINGLE POINT ENERGY -95.738151242328 Magnitude (Debye) : 1.78321 N 1.337511 -2.596926 2.570802 H 1.991350 -2.751550 1.785917 H 1.312630 -1.578532 2.607539 C 0.023663 -2.800957 1.943196 H -0.091243 -2.127764 1.120162 H -0.047233 -3.808106 1.552906 H -0.822773 -2.566097 2.648120 Methylamine-30water-NPT-pos-1_03817 FINAL SINGLE POINT ENERGY -95.738189264314 Magnitude (Debye) : 1.77342 N 1.334261 -2.600500 2.569098 H 1.986887 -2.745685 1.786890 H 1.321784 -1.575323 2.608720 C 0.021463 -2.806972 1.951506 H -0.078528 -2.141301 1.114500 H -0.054384 -3.801425 1.571679 H -0.818008 -2.559270 2.660710 Methylamine-30water-NPT-pos-1_03818 FINAL SINGLE POINT ENERGY -95.738967362834 Magnitude (Debye) : 1.74240 N 1.331203 -2.603361 2.566672 H 1.981852 -2.742932 1.793013 H 1.334340 -1.574605 2.616911 C 0.018459 -2.812814 1.960578 H -0.066798 -2.150909 1.105756 H -0.063818 -3.802894 1.590724 H -0.803659 -2.556800 2.668718 Methylamine-30water-NPT-pos-1_03819 FINAL SINGLE POINT ENERGY -95.740053452741 Magnitude (Debye) : 1.69549 N 1.328358 -2.605394 2.563790 H 1.978025 -2.744220 1.801814 H 1.349182 -1.578003 2.631775 C 0.014828 -2.818113 1.970075 H -0.056771 -2.158586 1.096609 H -0.075545 -3.814957 1.609284 H -0.782256 -2.557769 2.673367 Methylamine-30water-NPT-pos-1_03820 FINAL SINGLE POINT ENERGY -95.740701572282 Magnitude (Debye) : 1.64008 N 1.325721 -2.606624 2.560761 H 1.977476 -2.750266 1.810369 H 1.365123 -1.585775 2.652675 C 0.010892 -2.822822 1.979409 H -0.049201 -2.166720 1.089973 H -0.089116 -3.836176 1.627767 H -0.758407 -2.560516 2.677649 Methylamine-30water-NPT-pos-1_03821 FINAL SINGLE POINT ENERGY -95.740734869254 Magnitude (Debye) : 1.58276 N 1.323315 -2.607220 2.557844 H 1.981569 -2.761307 1.816547 H 1.381079 -1.596815 2.678745 C 0.007057 -2.827206 1.987900 H -0.044892 -2.177265 1.087983 H -0.103666 -3.862003 1.647427 H -0.737857 -2.562917 2.685691 Methylamine-30water-NPT-pos-1_03822 FINAL SINGLE POINT ENERGY -95.740831371055 Magnitude (Debye) : 1.52685 N 1.321247 -2.607480 2.555174 H 1.990076 -2.776859 1.820028 H 1.396214 -1.609127 2.708980 C 0.003661 -2.831666 1.995027 H -0.044648 -2.191242 1.091418 H -0.118144 -3.886936 1.669628 H -0.725454 -2.563070 2.701068 Methylamine-30water-NPT-pos-1_03823 FINAL SINGLE POINT ENERGY -95.741401069279 Magnitude (Debye) : 1.47204 N 1.319707 -2.607755 2.552756 H 2.001098 -2.795689 1.822344 H 1.409989 -1.620687 2.742274 C 0.000795 -2.836528 2.000679 H -0.049208 -2.208535 1.099495 H -0.131566 -3.906431 1.695257 H -0.722750 -2.560194 2.724543 Methylamine-30water-NPT-pos-1_03824 FINAL SINGLE POINT ENERGY -95.741945716143 Magnitude (Debye) : 1.41580 N 1.318905 -2.608349 2.550524 H 2.011903 -2.816048 1.825889 H 1.422073 -1.630424 2.777366 C -0.001739 -2.841928 2.005236 H -0.059185 -2.227941 1.109997 H -0.143182 -3.917898 1.724507 H -0.727313 -2.554989 2.753192 Methylamine-30water-NPT-pos-1_03825 FINAL SINGLE POINT ENERGY -95.742005203350 Magnitude (Debye) : 1.35537 N 1.318994 -2.609443 2.548437 H 2.020086 -2.836105 1.832694 H 1.432221 -1.638735 2.812751 C -0.004284 -2.847824 2.009408 H -0.075007 -2.247515 1.119785 H -0.152564 -3.921026 1.756885 H -0.734490 -2.549068 2.781903 Methylamine-30water-NPT-pos-1_03826 FINAL SINGLE POINT ENERGY -95.741817909981 Magnitude (Debye) : 1.28909 N 1.320019 -2.611084 2.546536 H 2.024426 -2.854380 1.843590 H 1.440218 -1.647197 2.846710 C -0.007136 -2.854013 2.013958 H -0.096832 -2.265275 1.125795 H -0.159643 -3.917777 1.791330 H -0.739775 -2.544077 2.805696 Methylamine-30water-NPT-pos-1_03827 FINAL SINGLE POINT ENERGY -95.741862054758 Magnitude (Debye) : 1.21715 N 1.321883 -2.613227 2.544946 H 2.025286 -2.870052 1.857882 H 1.445925 -1.657663 2.877549 C -0.010443 -2.860144 2.019469 H -0.124422 -2.280108 1.126320 H -0.164703 -3.912065 1.826389 H -0.740165 -2.541116 2.821210 Methylamine-30water-NPT-pos-1_03828 FINAL SINGLE POINT ENERGY -95.742265342432 Magnitude (Debye) : 1.14226 N 1.324358 -2.615800 2.543849 H 2.024536 -2.883067 1.873487 H 1.449383 -1.671295 2.903940 C -0.014205 -2.865746 2.026192 H -0.156968 -2.292387 1.121894 H -0.168275 -3.908870 1.860490 H -0.734575 -2.540502 2.827241 Methylamine-30water-NPT-pos-1_03829 FINAL SINGLE POINT ENERGY -95.742838067972 Magnitude (Debye) : 1.07020 N 1.327118 -2.618754 2.543422 H 2.024943 -2.893989 1.887542 H 1.450872 -1.687920 2.925228 C -0.018307 -2.870381 2.034026 H -0.193014 -2.303819 1.115050 H -0.170881 -3.912522 1.892287 H -0.723840 -2.541721 2.824844 Methylamine-30water-NPT-pos-1_03830 FINAL SINGLE POINT ENERGY -95.743158719141 Magnitude (Debye) : 1.00906 N 1.329838 -2.622123 2.543754 H 2.028995 -2.903528 1.897505 H 1.450909 -1.705870 2.941559 C -0.022544 -2.873862 2.042579 H -0.230575 -2.316656 1.109153 H -0.172726 -3.924675 1.920951 H -0.710583 -2.543449 2.817252 Methylamine-30water-NPT-pos-1_03831 FINAL SINGLE POINT ENERGY -95.742831970606 Magnitude (Debye) : 0.96655 N 1.332295 -2.626042 2.544788 H 2.037551 -2.911936 1.902333 H 1.450166 -1.722379 2.953760 C -0.026652 -2.876389 2.051297 H -0.267430 -2.332838 1.107119 H -0.173607 -3.943415 1.946231 H -0.698803 -2.543742 2.809452 Methylamine-30water-NPT-pos-1_03832 FINAL SINGLE POINT ENERGY -95.742099582098 Magnitude (Debye) : 0.94702 N 1.334435 -2.630704 2.546323 H 2.049265 -2.918669 1.902918 H 1.449324 -1.734553 2.962880 C -0.030355 -2.878454 2.059643 H -0.301464 -2.353436 1.110600 H -0.173133 -3.964280 1.968301 H -0.692751 -2.540574 2.806897 Methylamine-30water-NPT-pos-1_03833 FINAL SINGLE POINT ENERGY -95.741720821822 Magnitude (Debye) : 0.95000 N 1.336333 -2.636248 2.548116 H 2.061279 -2.922645 1.901388 H 1.448882 -1.740678 2.969535 C -0.033487 -2.880618 2.067316 H -0.330971 -2.378426 1.119683 H -0.171056 -3.982275 1.987568 H -0.694987 -2.532814 2.813243 Methylamine-30water-NPT-pos-1_03834 FINAL SINGLE POINT ENERGY -95.741830666978 Magnitude (Debye) : 0.97091 N 1.338109 -2.642646 2.549999 H 2.070585 -2.922824 1.899890 H 1.449024 -1.741118 2.973441 C -0.036092 -2.883298 2.074422 H -0.354883 -2.406700 1.132927 H -0.167473 -3.993531 2.004559 H -0.704754 -2.521091 2.828421 Methylamine-30water-NPT-pos-1_03835 FINAL SINGLE POINT ENERGY -95.741847514720 Magnitude (Debye) : 1.00328 N 1.339854 -2.649695 2.551941 H 2.075175 -2.918723 1.899627 H 1.449635 -1.738102 2.973534 C -0.038396 -2.886691 2.081438 H -0.372868 -2.436271 1.147641 H -0.162845 -3.996199 2.019861 H -0.718311 -2.507686 2.848906 Methylamine-30water-NPT-pos-1_03836 FINAL SINGLE POINT ENERGY -95.741458491968 Magnitude (Debye) : 1.04115 N 1.341577 -2.657080 2.554031 H 2.074591 -2.910641 1.900438 H 1.450428 -1.734569 2.968589 C -0.040654 -2.890798 2.089000 H -0.385250 -2.464686 1.160473 H -0.157923 -3.990816 2.034059 H -0.730894 -2.495495 2.869824 Methylamine-30water-NPT-pos-1_03837 FINAL SINGLE POINT ENERGY -95.741004230582 Magnitude (Debye) : 1.08058 N 1.343199 -2.664483 2.556424 H 2.069908 -2.899615 1.900839 H 1.451088 -1.732880 2.957878 C -0.043036 -2.895450 2.097663 H -0.392660 -2.489621 1.168390 H -0.153648 -3.980302 2.047679 H -0.738540 -2.486980 2.886948 Methylamine-30water-NPT-pos-1_03838 FINAL SINGLE POINT ENERGY -95.740995429254 Magnitude (Debye) : 1.12003 N 1.344580 -2.671656 2.559274 H 2.063177 -2.887135 1.898505 H 1.451361 -1.733969 2.941556 C -0.045604 -2.900327 2.107725 H -0.395535 -2.509526 1.169858 H -0.151007 -3.969479 2.061116 H -0.738975 -2.483586 2.897690 Methylamine-30water-NPT-pos-1_03839 FINAL SINGLE POINT ENERGY -95.741673449453 Magnitude (Debye) : 1.16014 N 1.345587 -2.678478 2.562658 H 2.056359 -2.874705 1.891209 H 1.451093 -1.737074 2.920678 C -0.048323 -2.905047 2.119144 H -0.393779 -2.523995 1.165576 H -0.150860 -3.963773 2.074595 H -0.731851 -2.485531 2.901422 Methylamine-30water-NPT-pos-1_03840 FINAL SINGLE POINT ENERGY -95.742733396693 Magnitude (Debye) : 1.20330 N 1.346177 -2.684973 2.566528 H 2.050156 -2.863446 1.877937 H 1.450238 -1.740052 2.896923 C -0.051073 -2.909349 2.131549 H -0.386847 -2.533677 1.158236 H -0.153735 -3.967100 2.088193 H -0.718782 -2.491762 2.899573 Methylamine-30water-NPT-pos-1_03841 FINAL SINGLE POINT ENERGY -95.743383682110 Magnitude (Debye) : 1.25241 N 1.346439 -2.691250 2.570693 H 2.043517 -2.853958 1.859509 H 1.448798 -1.740321 2.872082 C -0.053629 -2.913287 2.144328 H -0.374169 -2.539831 1.151458 H -0.159670 -3.979911 2.101912 H -0.703229 -2.500016 2.895578 Methylamine-30water-NPT-pos-1_03842 FINAL SINGLE POINT ENERGY -95.743216036462 Magnitude (Debye) : 1.30900 N 1.346556 -2.697389 2.574886 H 2.034219 -2.846484 1.838233 H 1.446733 -1.736215 2.847520 C -0.055679 -2.917262 2.156766 H -0.355581 -2.543817 1.148603 H -0.168215 -3.998956 2.115746 H -0.689931 -2.507190 2.894284 Methylamine-30water-NPT-pos-1_03843 FINAL SINGLE POINT ENERGY -95.742893615492 Magnitude (Debye) : 1.37165 N 1.346729 -2.703346 2.578851 H 2.020057 -2.841180 1.816887 H 1.443885 -1.728059 2.823896 C -0.056914 -2.921833 2.168255 H -0.331564 -2.546712 1.151935 H -0.178613 -4.018969 2.129696 H -0.683381 -2.510329 2.900251 Methylamine-30water-NPT-pos-1_03844 FINAL SINGLE POINT ENERGY -95.743177858005 Magnitude (Debye) : 1.43616 N 1.347108 -2.708939 2.582415 H 1.999816 -2.838301 1.797711 H 1.440019 -1.718155 2.801329 C -0.057195 -2.927449 2.178545 H -0.303284 -2.549084 1.162174 H -0.190028 -4.034857 2.143755 H -0.685598 -2.508087 2.915223 Methylamine-30water-NPT-pos-1_03845 FINAL SINGLE POINT ENERGY -95.743676366298 Magnitude (Debye) : 1.49723 N 1.347751 -2.713926 2.585508 H 1.973713 -2.838260 1.781765 H 1.434954 -1.709694 2.779794 C -0.056648 -2.934274 2.187874 H -0.272501 -2.550906 1.178368 H -0.201727 -4.043190 2.157878 H -0.694954 -2.501534 2.936776 Methylamine-30water-NPT-pos-1_03846 FINAL SINGLE POINT ENERGY -95.743535430744 Magnitude (Debye) : 1.55031 N 1.348620 -2.718102 2.588160 H 1.943330 -2.841579 1.768732 H 1.428688 -1.705391 2.759429 C -0.055574 -2.942182 2.196845 H -0.241349 -2.551609 1.198062 H -0.213170 -4.042891 2.171958 H -0.707308 -2.493426 2.959697 Methylamine-30water-NPT-pos-1_03847 FINAL SINGLE POINT ENERGY -95.742526273851 Magnitude (Debye) : 1.59233 N 1.349603 -2.721369 2.590464 H 1.911188 -2.848796 1.757171 H 1.421448 -1.706493 2.740622 C -0.054286 -2.950837 2.206150 H -0.212045 -2.550312 1.217905 H -0.224077 -4.035417 2.185798 H -0.718202 -2.486732 2.978592 Methylamine-30water-NPT-pos-1_03848 FINAL SINGLE POINT ENERGY -95.741095883441 Magnitude (Debye) : 1.62179 N 1.350569 -2.723779 2.592531 H 1.880025 -2.860309 1.745263 H 1.413683 -1.712366 2.723932 C -0.053009 -2.959755 2.216332 H -0.186551 -2.546267 1.234774 H -0.234456 -4.024551 2.199108 H -0.724346 -2.483595 2.989677 Methylamine-30water-NPT-pos-1_03849 FINAL SINGLE POINT ENERGY -95.739766663440 Magnitude (Debye) : 1.63851 N 1.351424 -2.725535 2.594426 H 1.852001 -2.876183 1.731913 H 1.406012 -1.720621 2.709916 C -0.051848 -2.968363 2.227632 H -0.166355 -2.539421 1.247033 H -0.244579 -4.015584 2.211512 H -0.724187 -2.484924 2.991431 Methylamine-30water-NPT-pos-1_03850 FINAL SINGLE POINT ENERGY -95.738758731375 Magnitude (Debye) : 1.64380 N 1.352153 -2.726954 2.596110 H 1.828202 -2.895948 1.717622 H 1.399144 -1.727866 2.698938 C -0.050804 -2.976128 2.239928 H -0.152413 -2.530743 1.255144 H -0.254769 -4.013592 2.222582 H -0.718031 -2.490321 2.984693 Methylamine-30water-NPT-pos-1_03851 FINAL SINGLE POINT ENERGY -95.737855001842 Magnitude (Debye) : 1.64053 N 1.352806 -2.728361 2.597450 H 1.808754 -2.918537 1.704497 H 1.393761 -1.731065 2.690981 C -0.049788 -2.982754 2.252781 H -0.145239 -2.522068 1.261200 H -0.264992 -4.021137 2.231900 H -0.708033 -2.498104 2.972553 Methylamine-30water-NPT-pos-1_03852 FINAL SINGLE POINT ENERGY -95.736665328070 Magnitude (Debye) : 1.63252 N 1.353465 -2.729979 2.598289 H 1.793362 -2.942454 1.695326 H 1.390423 -1.729043 2.685587 C -0.048654 -2.988336 2.265551 H -0.144990 -2.515551 1.267775 H -0.274542 -4.036889 2.239184 H -0.697967 -2.505528 2.959967 Methylamine-30water-NPT-pos-1_03853 FINAL SINGLE POINT ENERGY -95.735413654519 Magnitude (Debye) : 1.62319 N 1.354207 -2.731853 2.598538 H 1.781858 -2.966123 1.692360 H 1.389526 -1.723166 2.681934 C -0.047253 -2.993299 2.277578 H -0.151516 -2.513067 1.276894 H -0.282170 -4.056403 2.244428 H -0.692296 -2.509488 2.952612 Methylamine-30water-NPT-pos-1_03854 FINAL SINGLE POINT ENERGY -95.735008973703 Magnitude (Debye) : 1.61458 N 1.355070 -2.733884 2.598227 H 1.774484 -2.988261 1.696434 H 1.391301 -1.716613 2.679059 C -0.045543 -2.998138 2.288404 H -0.164395 -2.515788 1.289464 H -0.286572 -4.074330 2.247964 H -0.694213 -2.507954 2.954741 Methylamine-30water-NPT-pos-1_03855 FINAL SINGLE POINT ENERGY -95.735770072724 Magnitude (Debye) : 1.60680 N 1.356046 -2.735902 2.597502 H 1.771920 -3.008156 1.706650 H 1.395840 -1.712831 2.676075 C -0.043703 -3.003144 2.297950 H -0.182996 -2.523990 1.305154 H -0.286841 -4.086388 2.250425 H -0.703627 -2.501422 2.967120 Methylamine-30water-NPT-pos-1_03856 FINAL SINGLE POINT ENERGY -95.737039225739 Magnitude (Debye) : 1.59817 N 1.357077 -2.737754 2.596589 H 1.775111 -3.025761 1.720672 H 1.403098 -1.714124 2.672333 C -0.042119 -3.008296 2.306502 H -0.206571 -2.537050 1.322547 H -0.282700 -4.090442 2.252625 H -0.717037 -2.492921 2.987006 Methylamine-30water-NPT-pos-1_03857 FINAL SINGLE POINT ENERGY -95.738201493270 Magnitude (Debye) : 1.58570 N 1.358079 -2.739367 2.595726 H 1.784916 -3.041557 1.735576 H 1.412919 -1.720855 2.667490 C -0.041207 -3.013348 2.314525 H -0.234324 -2.553623 1.339529 H -0.274524 -4.086860 2.255432 H -0.729464 -2.486485 3.010092 Methylamine-30water-NPT-pos-1_03858 FINAL SINGLE POINT ENERGY -95.739213472958 Magnitude (Debye) : 1.56599 N 1.358981 -2.740791 2.595081 H 1.801594 -3.056178 1.749082 H 1.425084 -1.731292 2.661510 C -0.041258 -3.017941 2.322460 H -0.265436 -2.571994 1.353910 H -0.263268 -4.078437 2.259646 H -0.736508 -2.485555 3.032497 Methylamine-30water-NPT-pos-1_03859 FINAL SINGLE POINT ENERGY -95.740306290915 Magnitude (Debye) : 1.53627 N 1.359759 -2.742206 2.594686 H 1.824322 -3.069957 1.760561 H 1.439364 -1.742118 2.654584 C -0.042372 -3.021685 2.330593 H -0.298991 -2.590549 1.364179 H -0.250274 -4.069812 2.265916 H -0.735412 -2.492161 3.051750 Methylamine-30water-NPT-pos-1_03860 FINAL SINGLE POINT ENERGY -95.741719968428 Magnitude (Debye) : 1.49591 N 1.360453 -2.743848 2.594441 H 1.851089 -3.082721 1.771139 H 1.455511 -1.749688 2.646985 C -0.044485 -3.024243 2.338982 H -0.333859 -2.608177 1.370133 H -0.236916 -4.066096 2.274685 H -0.725368 -2.506723 3.067087 Methylamine-30water-NPT-pos-1_03861 FINAL SINGLE POINT ENERGY -95.743361918528 Magnitude (Debye) : 1.44759 N 1.361156 -2.745878 2.594180 H 1.879119 -3.093980 1.782842 H 1.473150 -1.751781 2.638933 C -0.047412 -3.025497 2.347438 H -0.368628 -2.624442 1.372992 H -0.224165 -4.070780 2.286219 H -0.707556 -2.528074 3.079545 Methylamine-30water-NPT-pos-1_03862 FINAL SINGLE POINT ENERGY -95.744537994389 Magnitude (Debye) : 1.39724 N 1.361984 -2.748273 2.593772 H 1.905600 -3.103338 1.797430 H 1.491610 -1.748856 2.630551 C -0.050875 -3.025688 2.355568 H -0.401722 -2.639438 1.374962 H -0.212326 -4.083965 2.300644 H -0.685023 -2.553614 3.091960 Methylamine-30water-NPT-pos-1_03863 FINAL SINGLE POINT ENERGY -95.744670866388 Magnitude (Debye) : 1.35183 N 1.363038 -2.750821 2.593167 H 1.928357 -3.110855 1.815555 H 1.509875 -1.743762 2.621920 C -0.054528 -3.025407 2.362863 H -0.431641 -2.653475 1.378487 H -0.201180 -4.102335 2.317931 H -0.662151 -2.579785 3.108580 Methylamine-30water-NPT-pos-1_03864 FINAL SINGLE POINT ENERGY -95.744300037526 Magnitude (Debye) : 1.31615 N 1.364365 -2.753215 2.592413 H 1.946279 -3.117233 1.836447 H 1.526740 -1.740180 2.613169 C -0.058017 -3.025381 2.368882 H -0.457233 -2.666767 1.385567 H -0.190379 -4.120873 2.337795 H -0.643234 -2.603164 3.133620 Methylamine-30water-NPT-pos-1_03865 FINAL SINGLE POINT ENERGY -95.744313731629 Magnitude (Debye) : 1.29101 N 1.365930 -2.755152 2.591632 H 1.959418 -3.123790 1.858074 H 1.541088 -1.740940 2.604496 C -0.061111 -3.026185 2.373487 H -0.477904 -2.679211 1.397279 H -0.179756 -4.134911 2.359662 H -0.630422 -2.621929 3.168746 Methylamine-30water-NPT-pos-1_03866 FINAL SINGLE POINT ENERGY -95.744570144215 Magnitude (Debye) : 1.27400 N 1.367613 -2.756428 2.590973 H 1.968716 -3.132198 1.877724 H 1.552130 -1.746988 2.596133 C -0.063779 -3.028081 2.377007 H -0.493728 -2.690301 1.413514 H -0.169428 -4.141443 2.382710 H -0.622673 -2.636517 3.211314 Methylamine-30water-NPT-pos-1_03867 FINAL SINGLE POINT ENERGY -95.744351780514 Magnitude (Debye) : 1.26154 N 1.369252 -2.756990 2.590564 H 1.975341 -3.144000 1.892937 H 1.559584 -1.757082 2.588272 C -0.066095 -3.031053 2.380150 H -0.505461 -2.699153 1.432925 H -0.159757 -4.139696 2.405984 H -0.616862 -2.648750 3.255352 Methylamine-30water-NPT-pos-1_03868 FINAL SINGLE POINT ENERGY -95.743471133517 Magnitude (Debye) : 1.25038 N 1.370714 -2.756977 2.590451 H 1.979840 -3.159987 1.902471 H 1.563712 -1.768107 2.580973 C -0.068104 -3.034909 2.383761 H -0.514395 -2.704652 1.453194 H -0.151267 -4.131234 2.428518 H -0.609772 -2.660450 3.294271 Methylamine-30water-NPT-pos-1_03869 FINAL SINGLE POINT ENERGY -95.742409879425 Magnitude (Debye) : 1.23804 N 1.371936 -2.756681 2.590578 H 1.981640 -3.179759 1.906758 H 1.565206 -1.776087 2.574095 C -0.069756 -3.039350 2.388577 H -0.522017 -2.705731 1.471702 H -0.144543 -4.119700 2.449441 H -0.599341 -2.672633 3.323017 Methylamine-30water-NPT-pos-1_03870 FINAL SINGLE POINT ENERGY -95.741869747805 Magnitude (Debye) : 1.22324 N 1.372937 -2.756428 2.590813 H 1.979338 -3.201786 1.907507 H 1.564860 -1.777888 2.567279 C -0.070935 -3.044005 2.395062 H -0.529465 -2.701772 1.486541 H -0.140126 -4.110050 2.468033 H -0.584996 -2.685345 3.339026 Methylamine-30water-NPT-pos-1_03871 FINAL SINGLE POINT ENERGY -95.742166762337 Magnitude (Debye) : 1.20668 N 1.373783 -2.756431 2.591016 H 1.971523 -3.223938 1.906784 H 1.563187 -1.772925 2.560039 C -0.071515 -3.048520 2.403317 H -0.537045 -2.692986 1.497389 H -0.138391 -4.107029 2.483684 H -0.567608 -2.697756 3.342501 Methylamine-30water-NPT-pos-1_03872 FINAL SINGLE POINT ENERGY -95.742782540240 Magnitude (Debye) : 1.19165 N 1.374547 -2.756709 2.591097 H 1.957576 -3.244168 1.906113 H 1.560259 -1.763601 2.551900 C -0.071387 -3.052698 2.413078 H -0.544101 -2.680526 1.505636 H -0.139451 -4.113193 2.495787 H -0.549351 -2.708288 3.336462 Methylamine-30water-NPT-pos-1_03873 FINAL SINGLE POINT ENERGY -95.742879781101 Magnitude (Debye) : 1.18328 N 1.375255 -2.757133 2.591039 H 1.938074 -3.261070 1.905960 H 1.555880 -1.754071 2.542512 C -0.070450 -3.056608 2.423791 H -0.549361 -2.666227 1.513660 H -0.143111 -4.127620 2.503697 H -0.533459 -2.714803 3.326495 Methylamine-30water-NPT-pos-1_03874 FINAL SINGLE POINT ENERGY -95.742435872872 Magnitude (Debye) : 1.18649 N 1.375860 -2.757529 2.590900 H 1.914754 -3.274159 1.905635 H 1.549889 -1.748318 2.531673 C -0.068612 -3.060547 2.434766 H -0.551490 -2.652100 1.523795 H -0.148916 -4.146349 2.506881 H -0.523578 -2.715043 3.319580 Methylamine-30water-NPT-pos-1_03875 FINAL SINGLE POINT ENERGY -95.742397057594 Magnitude (Debye) : 1.20439 N 1.376251 -2.757767 2.590789 H 1.890096 -3.283818 1.903580 H 1.542359 -1.748668 2.519290 C -0.065847 -3.064848 2.445436 H -0.549553 -2.639834 1.537548 H -0.156275 -4.164177 2.505192 H -0.522406 -2.707578 3.321412 Methylamine-30water-NPT-pos-1_03876 FINAL SINGLE POINT ENERGY -95.743170199306 Magnitude (Debye) : 1.23801 N 1.376290 -2.757836 2.590827 H 1.866637 -3.290879 1.898051 H 1.533657 -1.755098 2.505324 C -0.062292 -3.069670 2.455621 H -0.543286 -2.630470 1.555234 H -0.164588 -4.176522 2.499037 H -0.530138 -2.692953 3.333316 Methylamine-30water-NPT-pos-1_03877 FINAL SINGLE POINT ENERGY -95.743918137366 Magnitude (Debye) : 1.28598 N 1.375877 -2.757895 2.591101 H 1.846230 -3.295959 1.888009 H 1.524385 -1.765256 2.489723 C -0.058264 -3.074902 2.465588 H -0.533163 -2.624252 1.575949 H -0.173340 -4.180624 2.489361 H -0.544135 -2.673971 3.351691 Methylamine-30water-NPT-pos-1_03878 FINAL SINGLE POINT ENERGY -95.743817174360 Magnitude (Debye) : 1.34373 N 1.374997 -2.758255 2.591621 H 1.829599 -3.298928 1.873773 H 1.515224 -1.775221 2.472386 C -0.054151 -3.080215 2.475836 H -0.520316 -2.620647 1.597753 H -0.182163 -4.176102 2.477474 H -0.560230 -2.654654 3.370610 Methylamine-30water-NPT-pos-1_03879 FINAL SINGLE POINT ENERGY -95.743007980892 Magnitude (Debye) : 1.40367 N 1.373730 -2.759261 2.592313 H 1.816446 -3.298921 1.856986 H 1.506686 -1.781138 2.453244 C -0.050294 -3.085159 2.486829 H -0.506307 -2.618523 1.618082 H -0.190884 -4.165031 2.464822 H -0.574387 -2.638845 3.384809 Methylamine-30water-NPT-pos-1_03880 FINAL SINGLE POINT ENERGY -95.742171662170 Magnitude (Debye) : 1.45743 N 1.372239 -2.761122 2.593058 H 1.805952 -3.294888 1.839916 H 1.498867 -1.781236 2.432518 C -0.046933 -3.089248 2.498857 H -0.492752 -2.616543 1.634420 H -0.199548 -4.151526 2.452754 H -0.583678 -2.629340 3.391191 Methylamine-30water-NPT-pos-1_03881 FINAL SINGLE POINT ENERGY -95.741789685150 Magnitude (Debye) : 1.49913 N 1.370729 -2.763792 2.593737 H 1.797318 -3.286246 1.824594 H 1.491387 -1.776845 2.411000 C -0.044215 -3.092045 2.511955 H -0.480879 -2.613682 1.645125 H -0.208352 -4.140583 2.442324 H -0.586644 -2.627532 3.389166 Methylamine-30water-NPT-pos-1_03882 FINAL SINGLE POINT ENERGY -95.741787338263 Magnitude (Debye) : 1.52724 N 1.369403 -2.767003 2.594257 H 1.790082 -3.273294 1.812188 H 1.483596 -1.771529 2.390076 C -0.042212 -3.093289 2.525867 H -0.471231 -2.609681 1.650044 H -0.217424 -4.136174 2.434250 H -0.583438 -2.633274 3.380615 Methylamine-30water-NPT-pos-1_03883 FINAL SINGLE POINT ENERGY -95.741486977018 Magnitude (Debye) : 1.54429 N 1.368410 -2.770393 2.594582 H 1.784223 -3.257282 1.802764 H 1.474888 -1.769108 2.371437 C -0.040926 -3.093028 2.540027 H -0.463681 -2.605137 1.650571 H -0.226533 -4.139406 2.429046 H -0.575901 -2.644812 3.369798 Methylamine-30water-NPT-pos-1_03884 FINAL SINGLE POINT ENERGY -95.740335122956 Magnitude (Debye) : 1.55507 N 1.367829 -2.773625 2.594731 H 1.780057 -3.240179 1.795414 H 1.464928 -1.772011 2.356675 C -0.040274 -3.091648 2.553603 H -0.457748 -2.601185 1.649119 H -0.234967 -4.148114 2.427213 H -0.567418 -2.658946 3.362949 Methylamine-30water-NPT-pos-1_03885 FINAL SINGLE POINT ENERGY -95.738952382992 Magnitude (Debye) : 1.56444 N 1.367669 -2.776476 2.594768 H 1.778006 -3.224210 1.788754 H 1.453739 -1.780459 2.346956 C -0.040104 -3.089734 2.565688 H -0.452987 -2.599000 1.648360 H -0.241741 -4.158210 2.429278 H -0.561985 -2.671889 3.366784 Methylamine-30water-NPT-pos-1_03886 FINAL SINGLE POINT ENERGY -95.738598867579 Magnitude (Debye) : 1.57551 N 1.367900 -2.778891 2.594770 H 1.778255 -3.211292 1.781661 H 1.441682 -1.792378 2.342819 C -0.040313 -3.087812 2.575629 H -0.449263 -2.599365 1.650566 H -0.245958 -4.165600 2.435687 H -0.562149 -2.680993 3.385451 Methylamine-30water-NPT-pos-1_03887 FINAL SINGLE POINT ENERGY -95.739270058788 Magnitude (Debye) : 1.58873 N 1.368481 -2.780978 2.594792 H 1.780473 -3.202557 1.773921 H 1.429383 -1.803927 2.344130 C -0.040980 -3.086136 2.583309 H -0.446875 -2.602425 1.657164 H -0.247089 -4.167553 2.446654 H -0.567099 -2.686205 3.417701 Methylamine-30water-NPT-pos-1_03888 FINAL SINGLE POINT ENERGY -95.739906834730 Magnitude (Debye) : 1.60180 N 1.369382 -2.782940 2.594835 H 1.783770 -3.198164 1.766408 H 1.417601 -1.810752 2.350275 C -0.042325 -3.084683 2.589153 H -0.446548 -2.607619 1.668471 H -0.245094 -4.163314 2.462065 H -0.573047 -2.689631 3.457375 Methylamine-30water-NPT-pos-1_03889 FINAL SINGLE POINT ENERGY -95.740041799081 Magnitude (Debye) : 1.61034 N 1.370579 -2.784941 2.594856 H 1.786962 -3.197468 1.760645 H 1.407098 -1.809884 2.360575 C -0.044538 -3.083288 2.593871 H -0.449356 -2.613762 1.683611 H -0.240411 -4.154205 2.481448 H -0.575485 -2.693812 3.496715 Methylamine-30water-NPT-pos-1_03890 FINAL SINGLE POINT ENERGY -95.740006699056 Magnitude (Debye) : 1.60921 N 1.372039 -2.786982 2.594793 H 1.788986 -3.199395 1.758058 H 1.398571 -1.801357 2.374668 C -0.047650 -3.081764 2.598217 H -0.456564 -2.619279 1.700711 H -0.233859 -4.143319 2.504011 H -0.571031 -2.700457 3.529270 Methylamine-30water-NPT-pos-1_03891 FINAL SINGLE POINT ENERGY -95.740281999567 Magnitude (Debye) : 1.59458 N 1.373696 -2.788877 2.594617 H 1.789246 -3.202842 1.759295 H 1.392667 -1.788291 2.392508 C -0.051515 -3.079963 2.602830 H -0.469358 -2.622600 1.717480 H -0.226446 -4.134675 2.528753 H -0.558104 -2.710069 3.551154 Methylamine-30water-NPT-pos-1_03892 FINAL SINGLE POINT ENERGY -95.741142869059 Magnitude (Debye) : 1.56543 N 1.375428 -2.790333 2.594359 H 1.787773 -3.206965 1.763896 H 1.389997 -1.775322 2.414020 C -0.055869 -3.077826 2.608109 H -0.488432 -2.622690 1.732105 H -0.219094 -4.131771 2.554578 H -0.536943 -2.721998 3.561357 Methylamine-30water-NPT-pos-1_03893 FINAL SINGLE POINT ENERGY -95.742281949207 Magnitude (Debye) : 1.52403 N 1.377060 -2.791067 2.594118 H 1.785174 -3.211286 1.770372 H 1.391089 -1.766630 2.438772 C -0.060400 -3.075435 2.614110 H -0.513588 -2.619502 1.744089 H -0.212391 -4.136000 2.580376 H -0.509450 -2.734563 3.561820 Methylamine-30water-NPT-pos-1_03894 FINAL SINGLE POINT ENERGY -95.742833862612 Magnitude (Debye) : 1.47496 N 1.378383 -2.790905 2.594028 H 1.782392 -3.215606 1.776688 H 1.396318 -1.764572 2.465888 C -0.064790 -3.073044 2.620507 H -0.543565 -2.614056 1.754486 H -0.206532 -4.145930 2.605030 H -0.478949 -2.745207 3.557421 Methylamine-30water-NPT-pos-1_03895 FINAL SINGLE POINT ENERGY -95.742437015972 Magnitude (Debye) : 1.42343 N 1.379206 -2.789853 2.594209 H 1.780331 -3.219748 1.781024 H 1.405847 -1.769069 2.494180 C -0.068744 -3.071032 2.626702 H -0.576276 -2.608067 1.765372 H -0.201478 -4.158025 2.627454 H -0.449586 -2.750894 3.555295 Methylamine-30water-NPT-pos-1_03896 FINAL SINGLE POINT ENERGY -95.741954365066 Magnitude (Debye) : 1.37391 N 1.379386 -2.788127 2.594714 H 1.779484 -3.223232 1.782504 H 1.419626 -1.777619 2.522367 C -0.072042 -3.069757 2.632088 H -0.609304 -2.603327 1.778930 H -0.197176 -4.168175 2.646703 H -0.425065 -2.749016 3.562410 Methylamine-30water-NPT-pos-1_03897 FINAL SINGLE POINT ENERGY -95.742272103839 Magnitude (Debye) : 1.32999 N 1.378848 -2.786101 2.595494 H 1.779765 -3.225143 1.781468 H 1.437438 -1.786025 2.549319 C -0.074617 -3.069380 2.636417 H -0.640426 -2.601178 1.796702 H -0.193698 -4.173096 2.662133 H -0.407097 -2.738706 3.581676 Methylamine-30water-NPT-pos-1_03898 FINAL SINGLE POINT ENERGY -95.743010960006 Magnitude (Debye) : 1.29444 N 1.377576 -2.784184 2.596426 H 1.780644 -3.224309 1.779122 H 1.458903 -1.790081 2.574268 C -0.076562 -3.069777 2.640001 H -0.667995 -2.602221 1.819180 H -0.191262 -4.171173 2.673508 H -0.394946 -2.721531 3.609853 Methylamine-30water-NPT-pos-1_03899 FINAL SINGLE POINT ENERGY -95.743326710167 Magnitude (Debye) : 1.26817 N 1.375607 -2.782638 2.597375 H 1.781478 -3.219707 1.776798 H 1.483378 -1.787802 2.596855 C -0.078028 -3.070592 2.643544 H -0.691158 -2.606245 1.845691 H -0.190188 -4.162840 2.681026 H -0.386548 -2.700777 3.639742 Methylamine-30water-NPT-pos-1_03900 FINAL SINGLE POINT ENERGY -95.742911171467 Magnitude (Debye) : 1.24914 N 1.373024 -2.781462 2.598260 H 1.781823 -3.210833 1.775281 H 1.509755 -1.780685 2.616987 C -0.079109 -3.071363 2.647820 H -0.709924 -2.612297 1.874482 H -0.190836 -4.150543 2.685262 H -0.379894 -2.680079 3.664069 Methylamine-30water-NPT-pos-1_03901 FINAL SINGLE POINT ENERGY -95.742114341795 Magnitude (Debye) : 1.23328 N 1.369957 -2.780438 2.599077 H 1.781577 -3.197877 1.774475 H 1.536389 -1.772804 2.634644 C -0.079805 -3.071618 2.653455 H -0.725053 -2.618870 1.903010 H -0.193525 -4.138185 2.687041 H -0.373680 -2.662448 3.677877 Methylamine-30water-NPT-pos-1_03902 FINAL SINGLE POINT ENERGY -95.741708737059 Magnitude (Debye) : 1.21680 N 1.366556 -2.779271 2.599882 H 1.780919 -3.181653 1.773473 H 1.561315 -1.768579 2.649842 C -0.080054 -3.070970 2.660819 H -0.737700 -2.624258 1.928455 H -0.198436 -4.129891 2.687261 H -0.367396 -2.649834 3.679240 Methylamine-30water-NPT-pos-1_03903 FINAL SINGLE POINT ENERGY -95.742196427304 Magnitude (Debye) : 1.19821 N 1.362968 -2.777733 2.600746 H 1.780109 -3.163324 1.770985 H 1.582644 -1.770862 2.662718 C -0.079791 -3.069218 2.669971 H -0.748829 -2.627048 1.948412 H -0.205477 -4.128288 2.686714 H -0.361254 -2.642937 3.669292 Methylamine-30water-NPT-pos-1_03904 FINAL SINGLE POINT ENERGY -95.743053654317 Magnitude (Debye) : 1.17873 N 1.359327 -2.775761 2.601701 H 1.779196 -3.144064 1.765970 H 1.598951 -1.779991 2.673650 C -0.079007 -3.066434 2.680623 H -0.758605 -2.626589 1.961550 H -0.214184 -4.133199 2.685996 H -0.356147 -2.641085 3.652177 Methylamine-30water-NPT-pos-1_03905 FINAL SINGLE POINT ENERGY -95.743143932152 Magnitude (Debye) : 1.16121 N 1.355750 -2.773489 2.602715 H 1.777794 -3.124764 1.758176 H 1.609559 -1.793646 2.683316 C -0.077763 -3.062957 2.692139 H -0.766145 -2.623155 1.967910 H -0.223746 -4.141746 2.685544 H -0.353603 -2.642205 3.634755 Methylamine-30water-NPT-pos-1_03906 FINAL SINGLE POINT ENERGY -95.742323436694 Magnitude (Debye) : 1.14877 N 1.352329 -2.771219 2.603683 H 1.775059 -3.105929 1.748283 H 1.614619 -1.807361 2.692657 C -0.076171 -3.059265 2.703651 H -0.769821 -2.617703 1.968707 H -0.233184 -4.149757 2.685718 H -0.355504 -2.643269 3.625276 Methylamine-30water-NPT-pos-1_03907 FINAL SINGLE POINT ENERGY -95.741960907807 Magnitude (Debye) : 1.14414 N 1.349128 -2.769315 2.604475 H 1.769919 -3.087754 1.737575 H 1.614886 -1.815939 2.702703 C -0.074384 -3.055765 2.714362 H -0.767898 -2.611410 1.965853 H -0.241583 -4.153449 2.686864 H -0.363262 -2.641650 3.630211 Methylamine-30water-NPT-pos-1_03908 FINAL SINGLE POINT ENERGY -95.742919697163 Magnitude (Debye) : 1.14932 N 1.346207 -2.768035 2.605009 H 1.761448 -3.070292 1.727346 H 1.611105 -1.815732 2.714261 C -0.072624 -3.052612 2.723913 H -0.759171 -2.605254 1.961428 H -0.248279 -4.150564 2.689327 H -0.376678 -2.636863 3.650483 Methylamine-30water-NPT-pos-1_03909 FINAL SINGLE POINT ENERGY -95.744234445072 Magnitude (Debye) : 1.16495 N 1.343653 -2.767383 2.605314 H 1.749163 -3.053579 1.718350 H 1.603396 -1.806664 2.727561 C -0.071180 -3.049660 2.732486 H -0.743345 -2.599758 1.957240 H -0.252965 -4.140850 2.693408 H -0.393596 -2.630900 3.680812 Methylamine-30water-NPT-pos-1_03910 FINAL SINGLE POINT ENERGY -95.744651506698 Magnitude (Debye) : 1.18996 N 1.341572 -2.767100 2.605548 H 1.733157 -3.037682 1.710517 H 1.591222 -1.792272 2.742104 C -0.070315 -3.046588 2.740565 H -0.721179 -2.594894 1.954474 H -0.255724 -4.126057 2.699294 H -0.410824 -2.626757 3.713003 Methylamine-30water-NPT-pos-1_03911 FINAL SINGLE POINT ENERGY -95.744128826459 Magnitude (Debye) : 1.22208 N 1.340051 -2.766795 2.605959 H 1.714011 -3.022675 1.703008 H 1.573987 -1.777710 2.756859 C -0.070177 -3.043045 2.748651 H -0.694416 -2.590107 1.953488 H -0.257004 -4.109544 2.706991 H -0.425364 -2.626817 3.739616 Methylamine-30water-NPT-pos-1_03912 FINAL SINGLE POINT ENERGY -95.743501908203 Magnitude (Debye) : 1.25883 N 1.339118 -2.766110 2.606812 H 1.692541 -3.008544 1.694637 H 1.551650 -1.767443 2.770633 C -0.070767 -3.038755 2.757106 H -0.665527 -2.584454 1.953808 H -0.257482 -4.095392 2.716287 H -0.435112 -2.632134 3.755805 Methylamine-30water-NPT-pos-1_03913 FINAL SINGLE POINT ENERGY -95.743460687009 Magnitude (Debye) : 1.29834 N 1.338747 -2.764839 2.608314 H 1.669505 -2.995099 1.684539 H 1.525000 -1.763809 2.782430 C -0.071970 -3.033618 2.766100 H -0.637291 -2.576886 1.954402 H -0.257828 -4.087036 2.726767 H -0.439106 -2.642345 3.759827 Methylamine-30water-NPT-pos-1_03914 FINAL SINGLE POINT ENERGY -95.743689056202 Magnitude (Debye) : 1.33954 N 1.338876 -2.762974 2.610561 H 1.645399 -2.981927 1.672768 H 1.495581 -1.766475 2.791695 C -0.073611 -3.027788 2.775562 H -0.612246 -2.566642 1.954234 H -0.258449 -4.085844 2.737856 H -0.437618 -2.655787 3.753152 Methylamine-30water-NPT-pos-1_03915 FINAL SINGLE POINT ENERGY -95.743019488510 Magnitude (Debye) : 1.38177 N 1.339415 -2.760700 2.613518 H 1.620478 -2.968449 1.660461 H 1.465434 -1.772561 2.798419 C -0.075491 -3.021681 2.785133 H -0.592196 -2.553610 1.952899 H -0.259375 -4.090529 2.748870 H -0.432207 -2.669645 3.740486 Methylamine-30water-NPT-pos-1_03916 FINAL SINGLE POINT ENERGY -95.740892797952 Magnitude (Debye) : 1.42426 N 1.340260 -2.758323 2.617049 H 1.594951 -2.954078 1.649437 H 1.436702 -1.777498 2.803054 C -0.077410 -3.015874 2.794164 H -0.577991 -2.538475 1.951014 H -0.260378 -4.097835 2.759089 H -0.425557 -2.680314 3.729285 Methylamine-30water-NPT-pos-1_03917 FINAL SINGLE POINT ENERGY -95.738627405577 Magnitude (Debye) : 1.46606 N 1.341301 -2.756133 2.620995 H 1.569218 -2.938412 1.641462 H 1.411212 -1.776855 2.806204 C -0.079187 -3.010930 2.801899 H -0.569662 -2.522531 1.950107 H -0.261207 -4.103967 2.767871 H -0.420709 -2.684299 3.727668 Methylamine-30water-NPT-pos-1_03918 FINAL SINGLE POINT ENERGY -95.737930045662 Magnitude (Debye) : 1.50649 N 1.342429 -2.754241 2.625255 H 1.543989 -2.921373 1.637562 H 1.390211 -1.768620 2.808195 C -0.080743 -3.007204 2.807856 H -0.566771 -2.507266 1.952080 H -0.261768 -4.105858 2.774767 H -0.419500 -2.679728 3.740289 Methylamine-30water-NPT-pos-1_03919 FINAL SINGLE POINT ENERGY -95.738455363013 Magnitude (Debye) : 1.54554 N 1.343530 -2.752496 2.629834 H 1.520255 -2.903247 1.637626 H 1.374407 -1.754371 2.808888 C -0.082164 -3.004720 2.812143 H -0.568745 -2.493932 1.958572 H -0.262203 -4.101913 2.779590 H -0.421357 -2.667428 3.765071 Methylamine-30water-NPT-pos-1_03920 FINAL SINGLE POINT ENERGY -95.738728820529 Magnitude (Debye) : 1.58343 N 1.344478 -2.750553 2.634803 H 1.499169 -2.884634 1.640460 H 1.364174 -1.738263 2.807902 C -0.083638 -3.003203 2.815362 H -0.575078 -2.483271 1.970479 H -0.262879 -4.092301 2.782391 H -0.423859 -2.650393 3.794618 Methylamine-30water-NPT-pos-1_03921 FINAL SINGLE POINT ENERGY -95.738408265020 Magnitude (Debye) : 1.61962 N 1.345141 -2.748034 2.640238 H 1.481859 -2.866336 1.644278 H 1.359669 -1.724842 2.805048 C -0.085323 -3.002202 2.818268 H -0.585402 -2.475405 1.987720 H -0.264330 -4.078934 2.783393 H -0.424320 -2.632246 3.820558 Methylamine-30water-NPT-pos-1_03922 FINAL SINGLE POINT ENERGY -95.738283466688 Magnitude (Debye) : 1.65193 N 1.345401 -2.744665 2.646137 H 1.469248 -2.849214 1.647501 H 1.360844 -1.717250 2.800612 C -0.087275 -3.001215 2.821505 H -0.599495 -2.469878 2.009261 H -0.267155 -4.065068 2.782903 H -0.420873 -2.616083 3.836706 Methylamine-30water-NPT-pos-1_03923 FINAL SINGLE POINT ENERGY -95.739046166868 Magnitude (Debye) : 1.67677 N 1.345168 -2.740359 2.652388 H 1.461934 -2.834088 1.649492 H 1.367427 -1.716341 2.795421 C -0.089445 -2.999803 2.825507 H -0.617210 -2.465827 2.033357 H -0.271864 -4.054387 2.781261 H -0.412785 -2.603994 3.840151 Methylamine-30water-NPT-pos-1_03924 FINAL SINGLE POINT ENERGY -95.740577080394 Magnitude (Debye) : 1.69027 N 1.344391 -2.735230 2.658763 H 1.460148 -2.821681 1.650816 H 1.378926 -1.720517 2.790734 C -0.091724 -2.997694 2.830463 H -0.638326 -2.462270 2.057967 H -0.278659 -4.049600 2.778816 H -0.400432 -2.596908 3.831371 Methylamine-30water-NPT-pos-1_03925 FINAL SINGLE POINT ENERGY -95.741946999196 Magnitude (Debye) : 1.68941 N 1.343053 -2.729563 2.664964 H 1.463789 -2.812601 1.652890 H 1.394690 -1.726184 2.788037 C -0.093983 -2.994870 2.836269 H -0.662334 -2.458459 2.081263 H -0.287249 -4.051184 2.775941 H -0.385230 -2.594499 3.814181 Methylamine-30water-NPT-pos-1_03926 FINAL SINGLE POINT ENERGY -95.742250075368 Magnitude (Debye) : 1.67264 N 1.341160 -2.723721 2.670702 H 1.472490 -2.807307 1.657267 H 1.413973 -1.729013 2.788732 C -0.096104 -2.991570 2.842503 H -0.688248 -2.454165 2.102052 H -0.296832 -4.057144 2.773063 H -0.369487 -2.595143 3.795502 Methylamine-30water-NPT-pos-1_03927 FINAL SINGLE POINT ENERGY -95.741778360881 Magnitude (Debye) : 1.64023 N 1.338740 -2.718002 2.675775 H 1.485705 -2.806067 1.664947 H 1.435933 -1.725944 2.793800 C -0.098003 -2.988186 2.848507 H -0.714579 -2.449711 2.119954 H -0.306291 -4.063995 2.770663 H -0.355989 -2.596263 3.784189 Methylamine-30water-NPT-pos-1_03928 FINAL SINGLE POINT ENERGY -95.741860877515 Magnitude (Debye) : 1.59442 N 1.335848 -2.712502 2.680114 H 1.502800 -2.808931 1.675981 H 1.459484 -1.716962 2.803529 C -0.099664 -2.985068 2.853648 H -0.739523 -2.445762 2.135300 H -0.314479 -4.068210 2.769225 H -0.347044 -2.595553 3.787827 Methylamine-30water-NPT-pos-1_03929 FINAL SINGLE POINT ENERGY -95.742910746229 Magnitude (Debye) : 1.53904 N 1.332568 -2.707100 2.683797 H 1.523131 -2.815728 1.689466 H 1.483187 -1.705173 2.817456 C -0.101178 -2.982317 2.857702 H -0.761310 -2.442974 2.148842 H -0.320473 -4.067359 2.769171 H -0.343340 -2.592705 3.808417 Methylamine-30water-NPT-pos-1_03930 FINAL SINGLE POINT ENERGY -95.743843051743 Magnitude (Debye) : 1.47823 N 1.328998 -2.701559 2.686993 H 1.546065 -2.826099 1.703935 H 1.505362 -1.695102 2.834556 C -0.102726 -2.979716 2.860981 H -0.778542 -2.441688 2.161399 H -0.323716 -4.060679 2.770781 H -0.343714 -2.589888 3.841018 Methylamine-30water-NPT-pos-1_03931 FINAL SINGLE POINT ENERGY -95.743936208697 Magnitude (Debye) : 1.41494 N 1.325233 -2.695674 2.689896 H 1.570930 -2.839518 1.718036 H 1.524413 -1.690641 2.853552 C -0.104480 -2.976864 2.864103 H -0.790445 -2.441768 2.173536 H -0.324068 -4.049189 2.774117 H -0.346079 -2.590288 3.876982 Methylamine-30water-NPT-pos-1_03932 FINAL SINGLE POINT ENERGY -95.743609949388 Magnitude (Debye) : 1.34997 N 1.321365 -2.689373 2.692653 H 1.596895 -2.855291 1.731223 H 1.539192 -1.693710 2.873256 C -0.106515 -2.973355 2.867686 H -0.796989 -2.442581 2.185372 H -0.321781 -4.035449 2.778992 H -0.348470 -2.596427 3.908114 Methylamine-30water-NPT-pos-1_03933 FINAL SINGLE POINT ENERGY -95.743546755059 Magnitude (Debye) : 1.28236 N 1.317476 -2.682766 2.695330 H 1.622857 -2.872552 1.744032 H 1.549258 -1.703711 2.892843 C -0.108788 -2.968891 2.872183 H -0.798874 -2.443098 2.196533 H -0.317394 -4.022893 2.784988 H -0.349560 -2.609423 3.928845 Methylamine-30water-NPT-pos-1_03934 FINAL SINGLE POINT ENERGY -95.743941346977 Magnitude (Debye) : 1.21100 N 1.313628 -2.676140 2.697910 H 1.647481 -2.890298 1.757759 H 1.555017 -1.717563 2.912032 C -0.111171 -2.963356 2.877832 H -0.797357 -2.442104 2.206276 H -0.311526 -4.014696 2.791513 H -0.348781 -2.628952 3.936823 Methylamine-30water-NPT-pos-1_03935 FINAL SINGLE POINT ENERGY -95.744440651880 Magnitude (Debye) : 1.13642 N 1.309855 -2.669898 2.700339 H 1.669415 -2.907502 1.773722 H 1.557626 -1.730446 2.931097 C -0.113492 -2.956878 2.884623 H -0.793929 -2.438505 2.213755 H -0.304656 -4.012510 2.797881 H -0.346341 -2.653425 3.932986 Methylamine-30water-NPT-pos-1_03936 FINAL SINGLE POINT ENERGY -95.744432545625 Magnitude (Debye) : 1.06151 N 1.306167 -2.664418 2.702596 H 1.687584 -2.923269 1.792531 H 1.558562 -1.737527 2.950562 C -0.115574 -2.949834 2.892255 H -0.789899 -2.431651 2.218401 H -0.297017 -4.015738 2.803378 H -0.343209 -2.680216 3.921608 Methylamine-30water-NPT-pos-1_03937 FINAL SINGLE POINT ENERGY -95.743471786242 Magnitude (Debye) : 0.99077 N 1.302576 -2.659884 2.704768 H 1.701473 -2.937017 1.813621 H 1.558882 -1.736340 2.970558 C -0.117265 -2.942766 2.900129 H -0.786029 -2.421571 2.220255 H -0.288676 -4.021858 2.807308 H -0.341033 -2.706044 3.909970 Methylamine-30water-NPT-pos-1_03938 FINAL SINGLE POINT ENERGY -95.741952851416 Magnitude (Debye) : 0.92865 N 1.299122 -2.656168 2.707094 H 1.711244 -2.948579 1.835208 H 1.558703 -1.728178 2.990251 C -0.118451 -2.936228 2.907471 H -0.782415 -2.408970 2.220108 H -0.279721 -4.027528 2.809048 H -0.341727 -2.727713 3.906602 Methylamine-30water-NPT-pos-1_03939 FINAL SINGLE POINT ENERGY -95.740934468536 Magnitude (Debye) : 0.87860 N 1.295857 -2.652899 2.709915 H 1.717621 -2.958155 1.854733 H 1.557360 -1.717158 3.007925 C -0.119096 -2.930604 2.913656 H -0.778657 -2.394977 2.219344 H -0.270396 -4.029742 2.808116 H -0.346595 -2.743143 3.917336 Methylamine-30water-NPT-pos-1_03940 FINAL SINGLE POINT ENERGY -95.740721914676 Magnitude (Debye) : 0.84352 N 1.292833 -2.649651 2.713563 H 1.721480 -2.966085 1.869773 H 1.554043 -1.707843 3.021645 C -0.119280 -2.926029 2.918552 H -0.774210 -2.380787 2.219570 H -0.261159 -4.026606 2.804245 H -0.355418 -2.751990 3.941433 Methylamine-30water-NPT-pos-1_03941 FINAL SINGLE POINT ENERGY -95.740676838613 Magnitude (Debye) : 0.82628 N 1.290103 -2.646123 2.718253 H 1.723295 -2.972487 1.879072 H 1.548351 -1.703245 3.029973 C -0.119179 -2.922426 2.922545 H -0.768704 -2.367353 2.222203 H -0.252659 -4.017727 2.797399 H -0.366482 -2.755269 3.972011 Methylamine-30water-NPT-pos-1_03942 FINAL SINGLE POINT ENERGY -95.740406985492 Magnitude (Debye) : 0.82841 N 1.287744 -2.642243 2.724009 H 1.722794 -2.977000 1.883098 H 1.540542 -1.703848 3.032374 C -0.118980 -2.919591 2.926228 H -0.762140 -2.355206 2.228139 H -0.245682 -4.004292 2.787719 H -0.377492 -2.754492 4.000225 Methylamine-30water-NPT-pos-1_03943 FINAL SINGLE POINT ENERGY -95.740097069890 Magnitude (Debye) : 0.84863 N 1.285839 -2.638172 2.730689 H 1.719090 -2.978843 1.883706 H 1.531521 -1.707446 3.029313 C -0.118820 -2.917264 2.930135 H -0.754929 -2.344379 2.237581 H -0.241056 -3.988830 2.775427 H -0.386451 -2.751094 4.018927 Methylamine-30water-NPT-pos-1_03944 FINAL SINGLE POINT ENERGY -95.740200145500 Magnitude (Debye) : 0.88345 N 1.284455 -2.634239 2.738052 H 1.711192 -2.977165 1.883160 H 1.522610 -1.709730 3.022035 C -0.118763 -2.915174 2.934609 H -0.747826 -2.334444 2.250033 H -0.239526 -3.974565 2.760764 H -0.392093 -2.746234 4.024158 Methylamine-30water-NPT-pos-1_03945 FINAL SINGLE POINT ENERGY -95.741098900433 Magnitude (Debye) : 0.92977 N 1.283627 -2.630796 2.745869 H 1.698538 -2.971437 1.883128 H 1.515059 -1.705910 3.011987 C -0.118810 -2.913116 2.939768 H -0.741761 -2.324648 2.264447 H -0.241604 -3.964326 2.744025 H -0.394029 -2.740744 4.015448 Methylamine-30water-NPT-pos-1_03946 FINAL SINGLE POINT ENERGY -95.742509064060 Magnitude (Debye) : 0.98627 N 1.283375 -2.628030 2.754023 H 1.681308 -2.961691 1.884046 H 1.509380 -1.693220 3.000036 C -0.118917 -2.911019 2.945467 H -0.737592 -2.314161 2.279487 H -0.247421 -3.959395 2.725704 H -0.392809 -2.735083 3.995842 Methylamine-30water-NPT-pos-1_03947 FINAL SINGLE POINT ENERGY -95.743293842669 Magnitude (Debye) : 1.05230 N 1.283725 -2.625826 2.762542 H 1.660424 -2.948533 1.885004 H 1.504951 -1.672746 2.986069 C -0.119011 -2.908978 2.951260 H -0.735823 -2.302372 2.293862 H -0.256665 -3.958924 2.706644 H -0.389951 -2.729273 3.971822 Methylamine-30water-NPT-pos-1_03948 FINAL SINGLE POINT ENERGY -95.742864907074 Magnitude (Debye) : 1.12612 N 1.284703 -2.623816 2.771535 H 1.637260 -2.932950 1.884203 H 1.500292 -1.648880 2.969398 C -0.119015 -2.907197 2.956443 H -0.736380 -2.289128 2.306644 H -0.268631 -3.960373 2.688033 H -0.387732 -2.722927 3.952384 Methylamine-30water-NPT-pos-1_03949 FINAL SINGLE POINT ENERGY -95.742381008718 Magnitude (Debye) : 1.20510 N 1.286315 -2.621562 2.781067 H 1.613178 -2.915963 1.879950 H 1.493781 -1.626955 2.949544 C -0.118895 -2.905858 2.960286 H -0.738570 -2.274813 2.317465 H -0.282380 -3.960645 2.671214 H -0.388415 -2.715617 3.946083 Methylamine-30water-NPT-pos-1_03950 FINAL SINGLE POINT ENERGY -95.742995432509 Magnitude (Debye) : 1.28719 N 1.288537 -2.618743 2.791056 H 1.589112 -2.898309 1.871810 H 1.484256 -1.611043 2.926746 C -0.118734 -2.904999 2.962444 H -0.741258 -2.260217 2.326536 H -0.296936 -3.957241 2.657421 H -0.392978 -2.707641 3.956400 Methylamine-30water-NPT-pos-1_03951 FINAL SINGLE POINT ENERGY -95.743969999784 Magnitude (Debye) : 1.37112 N 1.291316 -2.615240 2.801248 H 1.565483 -2.880361 1.861191 H 1.471271 -1.602804 2.902022 C -0.118753 -2.904453 2.963193 H -0.743162 -2.246288 2.334477 H -0.311454 -3.949000 2.647530 H -0.400415 -2.700481 3.979452 Methylamine-30water-NPT-pos-1_03952 FINAL SINGLE POINT ENERGY -95.744002702143 Magnitude (Debye) : 1.45497 N 1.294553 -2.611146 2.811266 H 1.542481 -2.862346 1.850888 H 1.455087 -1.601219 2.876959 C -0.119226 -2.903901 2.963232 H -0.743172 -2.233843 2.342020 H -0.325329 -3.936367 2.641876 H -0.408469 -2.696255 4.006780 Methylamine-30water-NPT-pos-1_03953 FINAL SINGLE POINT ENERGY -95.742972209339 Magnitude (Debye) : 1.53506 N 1.298094 -2.606704 2.820707 H 1.520437 -2.844650 1.843918 H 1.436499 -1.602942 2.853382 C -0.120357 -2.902974 2.963334 H -0.740598 -2.223330 2.349712 H -0.338247 -3.921283 2.640179 H -0.414886 -2.696769 4.029889 Methylamine-30water-NPT-pos-1_03954 FINAL SINGLE POINT ENERGY -95.741731610431 Magnitude (Debye) : 1.60653 N 1.301739 -2.602209 2.829245 H 1.500035 -2.827982 1.842392 H 1.416538 -1.603407 2.833010 C -0.122214 -2.901338 2.964127 H -0.735318 -2.214690 2.357712 H -0.350161 -3.906692 2.641608 H -0.418174 -2.702978 4.042896 Methylamine-30water-NPT-pos-1_03955 FINAL SINGLE POINT ENERGY -95.741170300467 Magnitude (Debye) : 1.66485 N 1.305265 -2.597877 2.836686 H 1.482305 -2.813346 1.846825 H 1.396134 -1.598724 2.817216 C -0.124729 -2.898777 2.966014 H -0.727806 -2.207352 2.365723 H -0.361152 -3.895661 2.645021 H -0.417820 -2.714884 4.043299 Methylamine-30water-NPT-pos-1_03956 FINAL SINGLE POINT ENERGY -95.741299207232 Magnitude (Debye) : 1.70712 N 1.308458 -2.593709 2.842987 H 1.468477 -2.801893 1.855977 H 1.375917 -1.587637 2.806975 C -0.127729 -2.895260 2.969125 H -0.719016 -2.200381 2.373072 H -0.371197 -3.890254 2.649303 H -0.414293 -2.731615 4.032070 Methylamine-30water-NPT-pos-1_03957 FINAL SINGLE POINT ENERGY -95.741182883697 Magnitude (Debye) : 1.73243 N 1.311117 -2.589469 2.848228 H 1.459785 -2.794680 1.867200 H 1.356304 -1.572111 2.802905 C -0.130975 -2.890970 2.973265 H -0.710138 -2.192764 2.378927 H -0.379955 -3.890653 2.653646 H -0.409005 -2.751574 4.013661 Methylamine-30water-NPT-pos-1_03958 FINAL SINGLE POINT ENERGY -95.740150027796 Magnitude (Debye) : 1.74131 N 1.313058 -2.584792 2.852553 H 1.457231 -2.792412 1.877354 H 1.337753 -1.556098 2.805247 C -0.134200 -2.886266 2.977899 H -0.702282 -2.183784 2.382628 H -0.386749 -3.895103 2.657616 H -0.404156 -2.772698 3.995635 Methylamine-30water-NPT-pos-1_03959 FINAL SINGLE POINT ENERGY -95.738944868335 Magnitude (Debye) : 1.73493 N 1.314124 -2.579353 2.856107 H 1.461374 -2.795193 1.884144 H 1.320906 -1.543578 2.813781 C -0.137151 -2.881554 2.982295 H -0.696197 -2.173343 2.384028 H -0.390773 -3.900707 2.661024 H -0.402212 -2.792921 3.986866 Methylamine-30water-NPT-pos-1_03960 FINAL SINGLE POINT ENERGY -95.738949069800 Magnitude (Debye) : 1.71497 N 1.314207 -2.573007 2.858970 H 1.472164 -2.802358 1.887277 H 1.306566 -1.537059 2.827797 C -0.139667 -2.877162 2.985866 H -0.692167 -2.162062 2.383684 H -0.391376 -3.904539 2.663762 H -0.404826 -2.810750 3.993474 Methylamine-30water-NPT-pos-1_03961 FINAL SINGLE POINT ENERGY -95.739949950538 Magnitude (Debye) : 1.68397 N 1.313257 -2.565835 2.861140 H 1.488888 -2.812486 1.888646 H 1.295571 -1.536828 2.846184 C -0.141739 -2.873263 2.988532 H -0.690103 -2.151085 2.382758 H -0.388270 -3.904487 2.665701 H -0.411795 -2.825464 4.014779 Methylamine-30water-NPT-pos-1_03962 FINAL SINGLE POINT ENERGY -95.740503351627 Magnitude (Debye) : 1.64481 N 1.311287 -2.558136 2.862578 H 1.510286 -2.823655 1.891374 H 1.288647 -1.540819 2.867606 C -0.143483 -2.869887 2.990706 H -0.689749 -2.141709 2.382685 H -0.381611 -3.899710 2.666624 H -0.421174 -2.836790 4.043688 Methylamine-30water-NPT-pos-1_03963 FINAL SINGLE POINT ENERGY -95.740085830063 Magnitude (Debye) : 1.59934 N 1.308361 -2.550345 2.863271 H 1.534790 -2.833850 1.898397 H 1.286319 -1.545152 2.890744 C -0.145034 -2.866953 2.992983 H -0.690889 -2.135009 2.384754 H -0.371970 -3.890760 2.666184 H -0.430421 -2.844542 4.071041 Methylamine-30water-NPT-pos-1_03964 FINAL SINGLE POINT ENERGY -95.739549990145 Magnitude (Debye) : 1.54764 N 1.304573 -2.542902 2.863283 H 1.560833 -2.841382 1.911341 H 1.288880 -1.545571 2.914498 C -0.146471 -2.864312 2.995848 H -0.693489 -2.131561 2.389795 H -0.360232 -3.879422 2.663884 H -0.437403 -2.848576 4.089414 Methylamine-30water-NPT-pos-1_03965 FINAL SINGLE POINT ENERGY -95.739843143598 Magnitude (Debye) : 1.48905 N 1.300023 -2.536074 2.862786 H 1.587119 -2.845204 1.929954 H 1.296427 -1.539570 2.938005 C -0.147786 -2.861776 2.999563 H -0.697764 -2.131320 2.398021 H -0.347430 -3.868220 2.659158 H -0.440826 -2.848877 4.094673 Methylamine-30water-NPT-pos-1_03966 FINAL SINGLE POINT ENERGY -95.740924706822 Magnitude (Debye) : 1.42404 N 1.294802 -2.529829 2.862065 H 1.612842 -2.845080 1.952105 H 1.308819 -1.527961 2.960476 C -0.148901 -2.859183 3.004134 H -0.704157 -2.133653 2.409004 H -0.334529 -3.859585 2.651565 H -0.440331 -2.845644 4.086272 Methylamine-30water-NPT-pos-1_03967 FINAL SINGLE POINT ENERGY -95.741879027336 Magnitude (Debye) : 1.35508 N 1.288992 -2.523874 2.861481 H 1.637753 -2.841517 1.974338 H 1.325568 -1.514477 2.981056 C -0.149688 -2.856456 3.009278 H -0.713225 -2.137518 2.421797 H -0.322239 -3.854901 2.641071 H -0.436516 -2.839315 4.067294 Methylamine-30water-NPT-pos-1_03968 FINAL SINGLE POINT ENERGY -95.741892899630 Magnitude (Debye) : 1.28582 N 1.282690 -2.517826 2.861394 H 1.661928 -2.835422 1.993065 H 1.345764 -1.503753 2.998931 C -0.149989 -2.853643 3.014412 H -0.725448 -2.141780 2.435172 H -0.310940 -3.853937 2.628284 H -0.430925 -2.830551 4.044356 Methylamine-30water-NPT-pos-1_03969 FINAL SINGLE POINT ENERGY -95.741221675834 Magnitude (Debye) : 1.21973 N 1.276053 -2.511413 2.862041 H 1.685202 -2.827565 2.006069 H 1.368164 -1.499257 3.013594 C -0.149655 -2.850892 3.018720 H -0.740985 -2.145556 2.447949 H -0.300760 -3.855043 2.614451 H -0.425805 -2.820151 4.026587 Methylamine-30water-NPT-pos-1_03970 FINAL SINGLE POINT ENERGY -95.741083741187 Magnitude (Debye) : 1.16008 N 1.269314 -2.504585 2.863462 H 1.706620 -2.818178 2.013442 H 1.391416 -1.502080 3.025077 C -0.148612 -2.848371 3.021423 H -0.759472 -2.148484 2.459335 H -0.291721 -3.855955 2.601208 H -0.423251 -2.808981 4.022395 Methylamine-30water-NPT-pos-1_03971 FINAL SINGLE POINT ENERGY -95.741890700571 Magnitude (Debye) : 1.11046 N 1.262767 -2.497526 2.865509 H 1.724400 -2.807024 2.017209 H 1.414322 -1.510623 3.034046 C -0.146965 -2.846176 3.022179 H -0.779953 -2.150776 2.469116 H -0.283857 -3.854724 2.590193 H -0.423925 -2.797991 4.034649 Methylamine-30water-NPT-pos-1_03972 FINAL SINGLE POINT ENERGY -95.742480420116 Magnitude (Debye) : 1.07414 N 1.256693 -2.490577 2.867943 H 1.736515 -2.793837 2.019989 H 1.436039 -1.521060 3.041740 C -0.145015 -2.844269 3.021272 H -0.800990 -2.153060 2.477622 H -0.277263 -3.850360 2.582681 H -0.426514 -2.788281 4.058669 Methylamine-30water-NPT-pos-1_03973 FINAL SINGLE POINT ENERGY -95.742077039223 Magnitude (Debye) : 1.05178 N 1.251307 -2.484111 2.870538 H 1.741447 -2.778716 2.023653 H 1.456088 -1.528702 3.049708 C -0.143168 -2.842491 3.019379 H -0.820934 -2.156071 2.485465 H -0.272083 -3.843095 2.579330 H -0.428654 -2.780984 4.085492 Methylamine-30water-NPT-pos-1_03974 FINAL SINGLE POINT ENERGY -95.741283117353 Magnitude (Debye) : 1.04019 N 1.246740 -2.478368 2.873172 H 1.738714 -2.762276 2.028554 H 1.474039 -1.530119 3.059325 C -0.141792 -2.840606 3.017210 H -0.838265 -2.160316 2.493202 H -0.268480 -3.834307 2.580094 H -0.428212 -2.777010 4.106512 Methylamine-30water-NPT-pos-1_03975 FINAL SINGLE POINT ENERGY -95.740960189590 Magnitude (Debye) : 1.03417 N 1.243053 -2.473329 2.875862 H 1.729038 -2.745539 2.033354 H 1.489023 -1.524919 3.071298 C -0.141144 -2.838363 3.015321 H -0.851898 -2.165839 2.501067 H -0.266589 -3.826140 2.584307 H -0.423959 -2.776864 4.115991 Methylamine-30water-NPT-pos-1_03976 FINAL SINGLE POINT ENERGY -95.741368678276 Magnitude (Debye) : 1.03001 N 1.240266 -2.468736 2.878749 H 1.714104 -2.729647 2.035454 H 1.499598 -1.515752 3.085479 C -0.141345 -2.835562 3.014038 H -0.861388 -2.172120 2.508822 H -0.266456 -3.820846 2.590940 H -0.415712 -2.780618 4.111701 Methylamine-30water-NPT-pos-1_03977 FINAL SINGLE POINT ENERGY -95.742278927473 Magnitude (Debye) : 1.02797 N 1.238375 -2.464250 2.882009 H 1.695927 -2.715440 2.032045 H 1.504172 -1.506570 3.101104 C -0.142381 -2.832123 3.013446 H -0.867000 -2.178139 2.515761 H -0.267972 -3.819972 2.598955 H -0.404290 -2.787942 4.094976 Methylamine-30water-NPT-pos-1_03978 FINAL SINGLE POINT ENERGY -95.743074803280 Magnitude (Debye) : 1.03156 N 1.237373 -2.459634 2.885739 H 1.676005 -2.703029 2.021599 H 1.501637 -1.500624 3.117211 C -0.144115 -2.828148 3.013363 H -0.869587 -2.182586 2.520858 H -0.270827 -3.823716 2.607592 H -0.391438 -2.798187 4.070711 Methylamine-30water-NPT-pos-1_03979 FINAL SINGLE POINT ENERGY -95.743126051988 Magnitude (Debye) : 1.04461 N 1.237258 -2.454863 2.889863 H 1.654792 -2.691592 2.004980 H 1.491786 -1.499221 3.133011 C -0.146324 -2.823900 3.013350 H -0.870300 -2.184184 2.523041 H -0.274544 -3.830803 2.616438 H -0.379629 -2.810503 4.046942 Methylamine-30water-NPT-pos-1_03980 FINAL SINGLE POINT ENERGY -95.742714218767 Magnitude (Debye) : 1.06889 N 1.238004 -2.450131 2.894134 H 1.631941 -2.679610 1.985275 H 1.475390 -1.501350 3.148107 C -0.148757 -2.819719 3.012845 H -0.870145 -2.182064 2.521565 H -0.278576 -3.838972 2.625273 H -0.371522 -2.824006 4.032884 Methylamine-30water-NPT-pos-1_03981 FINAL SINGLE POINT ENERGY -95.742808017410 Magnitude (Debye) : 1.10403 N 1.239518 -2.445779 2.898219 H 1.607031 -2.665393 1.966459 H 1.453967 -1.504071 3.162557 C -0.151235 -2.815915 3.011475 H -0.869595 -2.176061 2.516358 H -0.282430 -3.845764 2.633870 H -0.368976 -2.837887 4.034697 Methylamine-30water-NPT-pos-1_03982 FINAL SINGLE POINT ENERGY -95.743470541938 Magnitude (Debye) : 1.14889 N 1.241623 -2.442164 2.901829 H 1.580187 -2.647577 1.951843 H 1.429299 -1.503718 3.176679 C -0.153721 -2.812698 3.009369 H -0.868425 -2.166789 2.508156 H -0.285772 -3.849223 2.641874 H -0.372223 -2.851275 4.051496 Methylamine-30water-NPT-pos-1_03983 FINAL SINGLE POINT ENERGY -95.743819151806 Magnitude (Debye) : 1.20204 N 1.244087 -2.439505 2.904822 H 1.552288 -2.625407 1.943025 H 1.402856 -1.497801 3.190591 C -0.156302 -2.810167 3.007112 H -0.865862 -2.155451 2.498322 H -0.288474 -3.848330 2.648753 H -0.380043 -2.863057 4.075987 Methylamine-30water-NPT-pos-1_03984 FINAL SINGLE POINT ENERGY -95.743429903833 Magnitude (Debye) : 1.26138 N 1.246661 -2.437759 2.907259 H 1.524831 -2.598764 1.939461 H 1.375516 -1.486563 3.203763 C -0.159095 -2.808310 3.005402 H -0.860945 -2.143475 2.488448 H -0.290615 -3.843171 2.653800 H -0.390672 -2.871977 4.098923 Methylamine-30water-NPT-pos-1_03985 FINAL SINGLE POINT ENERGY -95.742664674320 Magnitude (Debye) : 1.32433 N 1.249103 -2.436637 2.909385 H 1.499597 -2.568036 1.938702 H 1.347755 -1.472922 3.215018 C -0.162168 -2.807016 3.004769 H -0.852914 -2.132132 2.479934 H -0.292453 -3.834890 2.656158 H -0.402530 -2.876936 4.112856 Methylamine-30water-NPT-pos-1_03986 FINAL SINGLE POINT ENERGY -95.742285480756 Magnitude (Debye) : 1.38876 N 1.251186 -2.435740 2.911527 H 1.478223 -2.533880 1.937378 H 1.320057 -1.460867 3.223059 C -0.165511 -2.806108 3.005487 H -0.841514 -2.122248 2.473682 H -0.294359 -3.825395 2.654929 H -0.414522 -2.877242 4.113627 Methylamine-30water-NPT-pos-1_03987 FINAL SINGLE POINT ENERGY -95.742742917153 Magnitude (Debye) : 1.45335 N 1.252732 -2.434726 2.913946 H 1.461764 -2.497013 1.932882 H 1.293145 -1.453615 3.227108 C -0.169028 -2.805419 3.007575 H -0.827125 -2.114069 2.469951 H -0.296725 -3.816784 2.649362 H -0.426124 -2.872740 4.100655 Methylamine-30water-NPT-pos-1_03988 FINAL SINGLE POINT ENERGY -95.743511072391 Magnitude (Debye) : 1.51681 N 1.253633 -2.433406 2.916707 H 1.450443 -2.458174 1.924935 H 1.267945 -1.452475 3.227304 C -0.172543 -2.804860 3.010787 H -0.810745 -2.107250 2.468344 H -0.299862 -3.810588 2.639109 H -0.437465 -2.863845 4.076958 Methylamine-30water-NPT-pos-1_03989 FINAL SINGLE POINT ENERGY -95.743383778981 Magnitude (Debye) : 1.57697 N 1.253854 -2.431761 2.919659 H 1.443742 -2.418318 1.915845 H 1.245419 -1.456503 3.224782 C -0.175820 -2.804462 3.014597 H -0.793792 -2.101001 2.467918 H -0.303912 -3.807148 2.624460 H -0.449417 -2.851495 4.049037 Methylamine-30water-NPT-pos-1_03990 FINAL SINGLE POINT ENERGY -95.741967705231 Magnitude (Debye) : 1.63041 N 1.253417 -2.429898 2.922516 H 1.440731 -2.378790 1.909250 H 1.226376 -1.462818 3.221496 C -0.178582 -2.804354 3.018231 H -0.777786 -2.094369 2.467467 H -0.308836 -3.805508 2.606441 H -0.463529 -2.836971 4.025882 Methylamine-30water-NPT-pos-1_03991 FINAL SINGLE POINT ENERGY -95.740533352094 Magnitude (Debye) : 1.67351 N 1.252369 -2.427982 2.925007 H 1.440424 -2.341262 1.908359 H 1.211341 -1.467602 3.219799 C -0.180593 -2.804704 3.020893 H -0.763988 -2.086624 2.465919 H -0.314462 -3.803899 2.586677 H -0.481386 -2.821588 4.015872 Methylamine-30water-NPT-pos-1_03992 FINAL SINGLE POINT ENERGY -95.740268911904 Magnitude (Debye) : 1.70392 N 1.250763 -2.426127 2.926987 H 1.442015 -2.307448 1.914684 H 1.200557 -1.467745 3.221822 C -0.181772 -2.805623 3.022138 H -0.753111 -2.077611 2.462756 H -0.320574 -3.800518 2.567071 H -0.503283 -2.806449 4.022038 Methylamine-30water-NPT-pos-1_03993 FINAL SINGLE POINT ENERGY -95.740453473818 Magnitude (Debye) : 1.72105 N 1.248632 -2.424306 2.928513 H 1.445000 -2.278771 1.927527 H 1.194082 -1.462473 3.228856 C -0.182272 -2.807083 3.022064 H -0.745233 -2.067904 2.458212 H -0.326977 -3.794214 2.549400 H -0.527348 -2.792491 4.039933 Methylamine-30water-NPT-pos-1_03994 FINAL SINGLE POINT ENERGY -95.739867837865 Magnitude (Debye) : 1.72545 N 1.245987 -2.422326 2.929840 H 1.449238 -2.256087 1.944104 H 1.191881 -1.453805 3.241080 C -0.182400 -2.808874 3.021098 H -0.739939 -2.058650 2.453142 H -0.333530 -3.784872 2.534948 H -0.550231 -2.780651 4.060727 Methylamine-30water-NPT-pos-1_03995 FINAL SINGLE POINT ENERGY -95.738613527367 Magnitude (Debye) : 1.71810 N 1.242823 -2.419924 2.931351 H 1.454895 -2.239591 1.960281 H 1.193812 -1.445468 3.257748 C -0.182485 -2.810648 3.019675 H -0.736597 -2.051188 2.448646 H -0.340152 -3.773478 2.524287 H -0.568567 -2.771842 4.075881 Methylamine-30water-NPT-pos-1_03996 FINAL SINGLE POINT ENERGY -95.737828599128 Magnitude (Debye) : 1.70015 N 1.239146 -2.416881 2.933446 H 1.462252 -2.228967 1.971996 H 1.199564 -1.441161 3.277647 C -0.182775 -2.812000 3.018082 H -0.734666 -2.046614 2.445663 H -0.346813 -3.761913 2.517266 H -0.579954 -2.766816 4.079747 Methylamine-30water-NPT-pos-1_03997 FINAL SINGLE POINT ENERGY -95.738378213888 Magnitude (Debye) : 1.67287 N 1.235017 -2.413110 2.936392 H 1.471344 -2.223751 1.977026 H 1.208630 -1.443203 3.299558 C -0.183399 -2.812580 3.016446 H -0.733902 -2.045456 2.444681 H -0.353471 -3.752472 2.513198 H -0.583324 -2.766048 4.070281 Methylamine-30water-NPT-pos-1_03998 FINAL SINGLE POINT ENERGY -95.739903854433 Magnitude (Debye) : 1.63738 N 1.230564 -2.408673 2.940230 H 1.481652 -2.223637 1.976121 H 1.220358 -1.451885 3.322573 C -0.184367 -2.812170 3.014713 H -0.734455 -2.047528 2.445602 H -0.359977 -3.747171 2.511208 H -0.579053 -2.769676 4.049097 Methylamine-30water-NPT-pos-1_03999 FINAL SINGLE POINT ENERGY -95.741116043536 Magnitude (Debye) : 1.59446 N 1.225974 -2.403785 2.944778 H 1.492122 -2.228452 1.972581 H 1.234048 -1.465436 3.346295 C -0.185564 -2.810743 3.012620 H -0.736839 -2.051961 2.447758 H -0.365959 -3.747041 2.510610 H -0.569013 -2.777493 4.021426 Methylamine-30water-NPT-pos-1_04000 FINAL SINGLE POINT ENERGY -95.741218374613 Magnitude (Debye) : 1.54442 N 1.221447 -2.398778 2.949736 H 1.501541 -2.237860 1.970626 H 1.249078 -1.480557 3.370853 C -0.186777 -2.808460 3.009685 H -0.741800 -2.057431 2.450100 H -0.370772 -3.751754 2.511120 H -0.556401 -2.789025 3.995619 Methylamine-30water-NPT-pos-1_04001 FINAL SINGLE POINT ENERGY -95.741128413247 Magnitude (Debye) : 1.48754 N 1.217149 -2.394034 2.954819 H 1.509001 -2.251119 1.973679 H 1.264969 -1.493614 3.396620 C -0.187766 -2.805602 3.005349 H -0.750076 -2.062528 2.451544 H -0.373574 -3.759794 2.512812 H -0.544903 -2.803720 3.980971 Methylamine-30water-NPT-pos-1_04002 FINAL SINGLE POINT ENERGY -95.742231761283 Magnitude (Debye) : 1.42489 N 1.213181 -2.389854 2.959865 H 1.514239 -2.267032 1.983244 H 1.281343 -1.502211 3.423592 C -0.188399 -2.802455 2.999310 H -0.762091 -2.066202 2.451386 H -0.373507 -3.769032 2.515871 H -0.536990 -2.821093 3.983181 Methylamine-30water-NPT-pos-1_04003 FINAL SINGLE POINT ENERGY -95.743890883197 Magnitude (Debye) : 1.35926 N 1.209566 -2.386366 2.964909 H 1.517788 -2.284069 1.998468 H 1.297756 -1.506279 3.450781 C -0.188771 -2.799232 2.991822 H -0.777683 -2.068105 2.449618 H -0.369893 -3.777383 2.520332 H -0.532575 -2.840556 4.000421 Methylamine-30water-NPT-pos-1_04004 FINAL SINGLE POINT ENERGY -95.744361567798 Magnitude (Debye) : 1.29509 N 1.206264 -2.383521 2.970170 H 1.520945 -2.300605 2.016341 H 1.313566 -1.507833 3.476189 C -0.189149 -2.796050 2.983600 H -0.795981 -2.068672 2.446943 H -0.362364 -3.783290 2.525891 H -0.529622 -2.861109 4.024578 Methylamine-30water-NPT-pos-1_04005 FINAL SINGLE POINT ENERGY -95.743420735434 Magnitude (Debye) : 1.23701 N 1.203203 -2.381183 2.975957 H 1.525448 -2.315201 2.032727 H 1.327980 -1.509628 3.497488 C -0.189820 -2.792945 2.975462 H -0.815528 -2.068897 2.444505 H -0.350927 -3.786019 2.531839 H -0.525887 -2.881353 4.046120 Methylamine-30water-NPT-pos-1_04006 FINAL SINGLE POINT ENERGY -95.742325558874 Magnitude (Debye) : 1.18826 N 1.200328 -2.379235 2.982507 H 1.532820 -2.326847 2.044224 H 1.340232 -1.513702 3.512892 C -0.190987 -2.789911 2.968076 H -0.834595 -2.069918 2.443474 H -0.335938 -3.785724 2.537103 H -0.520013 -2.899818 4.057737 Methylamine-30water-NPT-pos-1_04007 FINAL SINGLE POINT ENERGY -95.742117914764 Magnitude (Debye) : 1.15033 N 1.197653 -2.377650 2.989821 H 1.543612 -2.335037 2.050072 H 1.349793 -1.520495 3.521783 C -0.192737 -2.786925 2.961894 H -0.851580 -2.072592 2.444676 H -0.318027 -3.783315 2.540369 H -0.511751 -2.915285 4.055575 Methylamine-30water-NPT-pos-1_04008 FINAL SINGLE POINT ENERGY -95.742699223075 Magnitude (Debye) : 1.12396 N 1.195274 -2.376509 2.997618 H 1.557087 -2.339677 2.052585 H 1.356511 -1.528617 3.524920 C -0.195032 -2.783992 2.957141 H -0.865339 -2.077190 2.448356 H -0.297993 -3.780077 2.540284 H -0.501840 -2.927002 4.039317 Methylamine-30water-NPT-pos-1_04009 FINAL SINGLE POINT ENERGY -95.743247201502 Magnitude (Debye) : 1.11024 N 1.193333 -2.375986 3.005451 H 1.571633 -2.340926 2.055729 H 1.360608 -1.535233 3.524222 C -0.197715 -2.781169 2.953800 H -0.875388 -2.083263 2.454081 H -0.276684 -3.777134 2.535699 H -0.491869 -2.934851 4.012091 Methylamine-30water-NPT-pos-1_04010 FINAL SINGLE POINT ENERGY -95.743091616635 Magnitude (Debye) : 1.11030 N 1.191973 -2.376268 3.012886 H 1.585508 -2.339099 2.063065 H 1.362496 -1.537136 3.522075 C -0.200515 -2.778584 2.951581 H -0.881940 -2.089684 2.460785 H -0.254939 -3.774942 2.525920 H -0.484159 -2.939483 3.980334 Methylamine-30water-NPT-pos-1_04011 FINAL SINGLE POINT ENERGY -95.742393393397 Magnitude (Debye) : 1.12383 N 1.191301 -2.377439 3.019673 H 1.597468 -2.334610 2.076319 H 1.362422 -1.532311 3.520289 C -0.203077 -2.776404 2.949938 H -0.885742 -2.094863 2.466969 H -0.233585 -3.773033 2.510878 H -0.481500 -2.942327 3.952966 Methylamine-30water-NPT-pos-1_04012 FINAL SINGLE POINT ENERGY -95.742174025289 Magnitude (Debye) : 1.14846 N 1.191369 -2.379386 3.025825 H 1.607099 -2.327929 2.094817 H 1.360172 -1.521182 3.519304 C -0.205034 -2.774803 2.948233 H -0.887719 -2.097137 2.471074 H -0.213484 -3.770191 2.491157 H -0.486405 -2.945194 3.938635 Methylamine-30water-NPT-pos-1_04013 FINAL SINGLE POINT ENERGY -95.742978672270 Magnitude (Debye) : 1.18109 N 1.192152 -2.381804 3.031599 H 1.614888 -2.319530 2.115662 H 1.355099 -1.506509 3.518272 C -0.206139 -2.773925 2.946081 H -0.888494 -2.095278 2.471977 H -0.195544 -3.764946 2.467876 H -0.499883 -2.949413 3.941133 Methylamine-30water-NPT-pos-1_04014 FINAL SINGLE POINT ENERGY -95.743892451936 Magnitude (Debye) : 1.21924 N 1.193549 -2.384314 3.037382 H 1.621955 -2.309863 2.134644 H 1.346480 -1.492043 3.515891 C -0.206368 -2.773877 2.943575 H -0.887994 -2.088930 2.469398 H -0.180685 -3.756155 2.442434 H -0.520623 -2.955159 3.956729 Methylamine-30water-NPT-pos-1_04015 FINAL SINGLE POINT ENERGY -95.744007317400 Magnitude (Debye) : 1.26078 N 1.195415 -2.386587 3.043534 H 1.629399 -2.299405 2.147907 H 1.333890 -1.480954 3.511277 C -0.205895 -2.774684 2.941131 H -0.885360 -2.078739 2.463986 H -0.169738 -3.743440 2.416204 H -0.545547 -2.961700 3.976677 Methylamine-30water-NPT-pos-1_04016 FINAL SINGLE POINT ENERGY -95.743534851055 Magnitude (Debye) : 1.30332 N 1.197632 -2.388425 3.050221 H 1.637444 -2.288759 2.153803 H 1.317398 -1.474817 3.504420 C -0.204983 -2.776256 2.939171 H -0.879258 -2.066071 2.457036 H -0.163347 -3.727347 2.390267 H -0.571134 -2.968138 3.991921 Methylamine-30water-NPT-pos-1_04017 FINAL SINGLE POINT ENERGY -95.743117578370 Magnitude (Debye) : 1.34465 N 1.200145 -2.389781 3.057357 H 1.645043 -2.278736 2.153686 H 1.297562 -1.473249 3.496227 C -0.203880 -2.778405 2.937946 H -0.868403 -2.052505 2.450042 H -0.161885 -3.709236 2.365266 H -0.594403 -2.973891 3.995986 Methylamine-30water-NPT-pos-1_04018 FINAL SINGLE POINT ENERGY -95.743158066471 Magnitude (Debye) : 1.38409 N 1.202954 -2.390750 3.064670 H 1.650334 -2.270265 2.150995 H 1.275290 -1.474147 3.488293 C -0.202753 -2.780902 2.937505 H -0.852030 -2.039329 2.444280 H -0.165414 -3.690948 2.341428 H -0.613357 -2.978839 3.985802 Methylamine-30water-NPT-pos-1_04019 FINAL SINGLE POINT ENERGY -95.743704110995 Magnitude (Debye) : 1.42292 N 1.206063 -2.391520 3.071851 H 1.651552 -2.264171 2.149478 H 1.251626 -1.474521 3.482431 C -0.201661 -2.783536 2.937710 H -0.830155 -2.027216 2.440541 H -0.173685 -3.674318 2.318723 H -0.627168 -2.983326 3.961695 Methylamine-30water-NPT-pos-1_04020 FINAL SINGLE POINT ENERGY -95.744281823094 Magnitude (Debye) : 1.46302 N 1.209445 -2.392287 3.078694 H 1.647760 -2.260948 2.151736 H 1.227551 -1.471888 3.480016 C -0.200534 -2.786145 2.938218 H -0.803612 -2.016099 2.439016 H -0.186152 -3.660672 2.297117 H -0.636362 -2.988166 3.927304 Methylamine-30water-NPT-pos-1_04021 FINAL SINGLE POINT ENERGY -95.744033472849 Magnitude (Debye) : 1.50460 N 1.213013 -2.393149 3.085170 H 1.639167 -2.260631 2.158462 H 1.203912 -1.465634 3.481396 C -0.199162 -2.788626 2.938462 H -0.773907 -2.005244 2.439332 H -0.202000 -3.650494 2.276778 H -0.642962 -2.994648 3.889393 Methylamine-30water-NPT-pos-1_04022 FINAL SINGLE POINT ENERGY -95.742723938171 Magnitude (Debye) : 1.54523 N 1.216612 -2.394070 3.091437 H 1.627107 -2.262781 2.168297 H 1.181515 -1.457408 3.485791 C -0.197234 -2.790903 2.937701 H -0.742944 -1.993518 2.440747 H -0.220179 -3.643402 2.258121 H -0.650260 -3.004395 3.856763 Methylamine-30water-NPT-pos-1_04023 FINAL SINGLE POINT ENERGY -95.741397076723 Magnitude (Debye) : 1.58099 N 1.220029 -2.394938 3.097781 H 1.613732 -2.266588 2.178254 H 1.161224 -1.450202 3.491750 C -0.194462 -2.792932 2.935266 H -0.712687 -1.979841 2.442500 H -0.239462 -3.638451 2.241703 H -0.661506 -3.018785 3.837141 Methylamine-30water-NPT-pos-1_04024 FINAL SINGLE POINT ENERGY -95.740868742846 Magnitude (Debye) : 1.60880 N 1.223044 -2.395656 3.104507 H 1.601400 -2.271102 2.184887 H 1.143938 -1.446862 3.497831 C -0.190784 -2.794727 2.930925 H -0.684831 -1.963703 2.444184 H -0.258549 -3.634557 2.228018 H -0.677672 -3.037921 3.832888 Methylamine-30water-NPT-pos-1_04025 FINAL SINGLE POINT ENERGY -95.740435002905 Magnitude (Debye) : 1.62788 N 1.225499 -2.396211 3.111789 H 1.591878 -2.275527 2.186052 H 1.130445 -1.448909 3.503116 C -0.186463 -2.796371 2.925002 H -0.660599 -1.945530 2.445968 H -0.276177 -3.630861 2.217310 H -0.696380 -3.060096 3.839640 Methylamine-30water-NPT-pos-1_04026 FINAL SINGLE POINT ENERGY -95.739185208187 Magnitude (Debye) : 1.63940 N 1.227347 -2.396696 3.119557 H 1.585801 -2.279421 2.182311 H 1.121263 -1.455975 3.507459 C -0.181957 -2.797947 2.918133 H -0.640693 -1.926699 2.448517 H -0.291224 -3.626922 2.209435 H -0.713341 -3.082459 3.849594 Methylamine-30water-NPT-pos-1_04027 FINAL SINGLE POINT ENERGY -95.737262433423 Magnitude (Debye) : 1.64509 N 1.228652 -2.397311 3.127507 H 1.582777 -2.282696 2.176809 H 1.116528 -1.465854 3.511505 C -0.177723 -2.799482 2.910961 H -0.625415 -1.909193 2.452690 H -0.302772 -3.622773 2.203805 H -0.724537 -3.102183 3.855576 Methylamine-30water-NPT-pos-1_04028 FINAL SINGLE POINT ENERGY -95.735641600243 Magnitude (Debye) : 1.64625 N 1.229542 -2.398324 3.135230 H 1.582016 -2.285432 2.173712 H 1.115999 -1.475176 3.516453 C -0.174098 -2.800927 2.903990 H -0.614832 -1.895040 2.459180 H -0.310130 -3.618836 2.199434 H -0.727394 -3.117189 3.853001 Methylamine-30water-NPT-pos-1_04029 FINAL SINGLE POINT ENERGY -95.735296645441 Magnitude (Debye) : 1.64364 N 1.230148 -2.399986 3.142362 H 1.582940 -2.287705 2.176427 H 1.119209 -1.480741 3.523528 C -0.171258 -2.802186 2.897557 H -0.608941 -1.885777 2.468240 H -0.312820 -3.615718 2.195088 H -0.721049 -3.126416 3.840205 Methylamine-30water-NPT-pos-1_04030 FINAL SINGLE POINT ENERGY -95.736342266580 Magnitude (Debye) : 1.63799 N 1.230556 -2.402414 3.148711 H 1.585524 -2.289497 2.186473 H 1.125666 -1.481110 3.533322 C -0.169215 -2.803153 2.891806 H -0.607754 -1.882073 2.479550 H -0.310533 -3.613919 2.189537 H -0.706329 -3.129914 3.818340 Methylamine-30water-NPT-pos-1_04031 FINAL SINGLE POINT ENERGY -95.737756414560 Magnitude (Debye) : 1.62993 N 1.230790 -2.405522 3.154293 H 1.590399 -2.290677 2.203072 H 1.134984 -1.477455 3.545415 C -0.167810 -2.803724 2.886649 H -0.611327 -1.883578 2.492227 H -0.303094 -3.613539 2.181849 H -0.685746 -3.128930 3.791319 Methylamine-30water-NPT-pos-1_04032 FINAL SINGLE POINT ENERGY -95.738422419454 Magnitude (Debye) : 1.61931 N 1.230815 -2.409060 3.159318 H 1.598768 -2.291044 2.223392 H 1.146807 -1.472932 3.558604 C -0.166728 -2.803813 2.881750 H -0.619748 -1.889004 2.504955 H -0.290461 -3.614110 2.171638 H -0.663351 -3.125934 3.765598 Methylamine-30water-NPT-pos-1_04033 FINAL SINGLE POINT ENERGY -95.738629156494 Magnitude (Debye) : 1.60482 N 1.230575 -2.412728 3.164086 H 1.612096 -2.290421 2.243494 H 1.160666 -1.471116 3.571533 C -0.165564 -2.803360 2.876611 H -0.633040 -1.896476 2.516255 H -0.272793 -3.614673 2.159157 H -0.643943 -3.124222 3.748875 Methylamine-30water-NPT-pos-1_04034 FINAL SINGLE POINT ENERGY -95.739816677419 Magnitude (Debye) : 1.58499 N 1.230034 -2.416279 3.168850 H 1.631490 -2.288823 2.260027 H 1.175907 -1.474538 3.583290 C -0.163985 -2.802381 2.870830 H -0.651010 -1.904118 2.524846 H -0.250532 -3.614062 2.145212 H -0.631185 -3.126702 3.746812 Methylamine-30water-NPT-pos-1_04035 FINAL SINGLE POINT ENERGY -95.742064995152 Magnitude (Debye) : 1.55961 N 1.229232 -2.419570 3.173673 H 1.656937 -2.286638 2.271969 H 1.191737 -1.483882 3.593736 C -0.161901 -2.801013 2.864408 H -0.673018 -1.910723 2.529998 H -0.224462 -3.611275 2.130905 H -0.625618 -3.134370 3.759299 Methylamine-30water-NPT-pos-1_04036 FINAL SINGLE POINT ENERGY -95.743708400099 Magnitude (Debye) : 1.52992 N 1.228299 -2.422576 3.178390 H 1.686922 -2.284675 2.281129 H 1.207336 -1.497847 3.603581 C -0.159490 -2.799475 2.857787 H -0.697797 -1.916183 2.531702 H -0.195680 -3.605782 2.117305 H -0.624694 -3.146009 3.780192 Methylamine-30water-NPT-pos-1_04037 FINAL SINGLE POINT ENERGY -95.743724691160 Magnitude (Debye) : 1.49704 N 1.227427 -2.425374 3.182700 H 1.718804 -2.283970 2.290956 H 1.221981 -1.513584 3.614228 C -0.157046 -2.797963 2.851585 H -0.723456 -1.921412 2.530564 H -0.165484 -3.597654 2.105145 H -0.624755 -3.159348 3.800932 Methylamine-30water-NPT-pos-1_04038 FINAL SINGLE POINT ENERGY -95.742831674543 Magnitude (Debye) : 1.46084 N 1.226807 -2.428082 3.186314 H 1.749682 -2.285468 2.304705 H 1.235142 -1.527753 3.627320 C -0.154825 -2.796579 2.846322 H -0.747747 -1.927798 2.527505 H -0.135230 -3.587521 2.094664 H -0.622809 -3.172295 3.814129 Methylamine-30water-NPT-pos-1_04039 FINAL SINGLE POINT ENERGY -95.742341349897 Magnitude (Debye) : 1.42048 N 1.226571 -2.430765 3.189088 H 1.777227 -2.289753 2.324106 H 1.246490 -1.538028 3.644012 C -0.152981 -2.795346 2.842309 H -0.768494 -1.936519 2.523422 H -0.106205 -3.576367 2.085627 H -0.617199 -3.183512 3.815135 Methylamine-30water-NPT-pos-1_04040 FINAL SINGLE POINT ENERGY -95.742781806068 Magnitude (Debye) : 1.37583 N 1.226767 -2.433352 3.191090 H 1.800241 -2.296920 2.348820 H 1.255813 -1.544282 3.664301 C -0.151536 -2.794244 2.839617 H -0.784018 -1.948005 2.518957 H -0.079530 -3.565247 2.077497 H -0.607649 -3.192566 3.802338 Methylamine-30water-NPT-pos-1_04041 FINAL SINGLE POINT ENERGY -95.743509599800 Magnitude (Debye) : 1.32839 N 1.227339 -2.435641 3.192611 H 1.818943 -2.306577 2.376484 H 1.262951 -1.548561 3.686914 C -0.150371 -2.793250 2.838079 H -0.793430 -1.961692 2.514371 H -0.056109 -3.555010 2.069684 H -0.595197 -3.200013 3.777155 Methylamine-30water-NPT-pos-1_04042 FINAL SINGLE POINT ENERGY -95.743465932072 Magnitude (Debye) : 1.28086 N 1.228145 -2.437389 3.194091 H 1.834882 -2.317957 2.403278 H 1.267805 -1.553864 3.709843 C -0.149216 -2.792344 2.837277 H -0.796758 -1.976025 2.509527 H -0.036611 -3.546106 2.061740 H -0.582162 -3.207510 3.744006 Methylamine-30water-NPT-pos-1_04043 FINAL SINGLE POINT ENERGY -95.742415826885 Magnitude (Debye) : 1.23566 N 1.228998 -2.438416 3.195983 H 1.850258 -2.330150 2.425141 H 1.270402 -1.562677 3.731142 C -0.147676 -2.791505 2.836581 H -0.794865 -1.988718 2.503991 H -0.021471 -3.538565 2.053444 H -0.571944 -3.217800 3.709888 Methylamine-30water-NPT-pos-1_04044 FINAL SINGLE POINT ENERGY -95.741501318665 Magnitude (Debye) : 1.19389 N 1.229751 -2.438677 3.198602 H 1.866629 -2.342377 2.439466 H 1.270966 -1.575994 3.749583 C -0.145308 -2.790709 2.835305 H -0.789145 -1.997270 2.497253 H -0.010885 -3.532125 2.044759 H -0.568224 -3.234066 3.682550 Methylamine-30water-NPT-pos-1_04045 FINAL SINGLE POINT ENERGY -95.741853835676 Magnitude (Debye) : 1.15601 N 1.230385 -2.438279 3.202006 H 1.883709 -2.354154 2.446380 H 1.269932 -1.592956 3.765031 C -0.141804 -2.790009 2.832993 H -0.781020 -1.999692 2.489073 H -0.004809 -3.526435 2.035725 H -0.573269 -3.258209 3.666897 Methylamine-30water-NPT-pos-1_04046 FINAL SINGLE POINT ENERGY -95.742795201202 Magnitude (Debye) : 1.12337 N 1.231010 -2.437480 3.206004 H 1.899318 -2.365196 2.448514 H 1.267905 -1.611045 3.778506 C -0.137157 -2.789600 2.829659 H -0.771389 -1.995195 2.479794 H -0.002960 -3.521213 2.026370 H -0.586387 -3.289001 3.662023 Methylamine-30water-NPT-pos-1_04047 FINAL SINGLE POINT ENERGY -95.742943774309 Magnitude (Debye) : 1.09776 N 1.231783 -2.436626 3.210271 H 1.910558 -2.375198 2.449457 H 1.265550 -1.626870 3.791792 C -0.131662 -2.789778 2.825683 H -0.760339 -1.984510 2.470434 H -0.004830 -3.516302 2.016662 H -0.604239 -3.322199 3.662279 Methylamine-30water-NPT-pos-1_04048 FINAL SINGLE POINT ENERGY -95.742224280223 Magnitude (Debye) : 1.07939 N 1.232822 -2.436047 3.214508 H 1.915221 -2.383681 2.452129 H 1.263442 -1.637535 3.806522 C -0.125762 -2.790777 2.821515 H -0.747269 -1.969625 2.462454 H -0.009713 -3.511619 2.006503 H -0.622635 -3.352532 3.661004 Methylamine-30water-NPT-pos-1_04049 FINAL SINGLE POINT ENERGY -95.741527350587 Magnitude (Debye) : 1.06653 N 1.234149 -2.435937 3.218579 H 1.912679 -2.389984 2.457789 H 1.261930 -1.642083 3.823065 C -0.119882 -2.792679 2.817465 H -0.731358 -1.953113 2.457343 H -0.016737 -3.507079 1.995756 H -0.638036 -3.375541 3.653233 Methylamine-30water-NPT-pos-1_04050 FINAL SINGLE POINT ENERGY -95.741396410410 Magnitude (Debye) : 1.05783 N 1.235682 -2.436310 3.222567 H 1.904158 -2.393331 2.465712 H 1.261093 -1.641956 3.840071 C -0.114348 -2.795417 2.813663 H -0.712065 -1.937402 2.456226 H -0.024922 -3.502529 1.984303 H -0.648193 -3.388419 3.636551 Methylamine-30water-NPT-pos-1_04051 FINAL SINGLE POINT ENERGY -95.741746729938 Magnitude (Debye) : 1.05493 N 1.237256 -2.437067 3.226734 H 1.892463 -2.392919 2.473412 H 1.260793 -1.640077 3.855091 C -0.109338 -2.798813 2.810076 H -0.689459 -1.924221 2.459608 H -0.033236 -3.497711 1.972088 H -0.652310 -3.390250 3.611063 Methylamine-30water-NPT-pos-1_04052 FINAL SINGLE POINT ENERGY -95.742162790666 Magnitude (Debye) : 1.06247 N 1.238690 -2.438101 3.231377 H 1.881064 -2.387995 2.477577 H 1.260770 -1.639309 3.865768 C -0.104862 -2.802612 2.806526 H -0.664326 -1.914286 2.467277 H -0.040664 -3.492283 1.959142 H -0.651160 -3.382115 3.579275 Methylamine-30water-NPT-pos-1_04053 FINAL SINGLE POINT ENERGY -95.742106361023 Magnitude (Debye) : 1.08495 N 1.239891 -2.439387 3.236670 H 1.872566 -2.377966 2.475744 H 1.260723 -1.641276 3.870822 C -0.100748 -2.806496 2.802705 H -0.638097 -1.907225 2.478357 H -0.046277 -3.485895 1.945578 H -0.647218 -3.367170 3.545994 Methylamine-30water-NPT-pos-1_04054 FINAL SINGLE POINT ENERGY -95.741269159066 Magnitude (Debye) : 1.12348 N 1.240947 -2.441022 3.242530 H 1.867372 -2.362562 2.467934 H 1.260353 -1.645827 3.870514 C -0.096659 -2.810100 2.798208 H -0.612625 -1.901729 2.491471 H -0.049308 -3.478284 1.931587 H -0.644498 -3.350332 3.517798 Methylamine-30water-NPT-pos-1_04055 FINAL SINGLE POINT ENERGY -95.740306228072 Magnitude (Debye) : 1.17536 N 1.242117 -2.443201 3.248615 H 1.863652 -2.341985 2.456874 H 1.259369 -1.651134 3.866577 C -0.092205 -2.813094 2.792671 H -0.589837 -1.895989 2.505027 H -0.049226 -3.469368 1.917421 H -0.647368 -3.336888 3.501200 Methylamine-30water-NPT-pos-1_04056 FINAL SINGLE POINT ENERGY -95.740221524498 Magnitude (Debye) : 1.23612 N 1.243721 -2.446146 3.254453 H 1.858642 -2.316937 2.446581 H 1.257462 -1.654419 3.861611 C -0.087164 -2.815314 2.785998 H -0.571324 -1.888402 2.517576 H -0.045791 -3.459300 1.903385 H -0.658059 -3.329947 3.499369 Methylamine-30water-NPT-pos-1_04057 FINAL SINGLE POINT ENERGY -95.740743832716 Magnitude (Debye) : 1.30155 N 1.246013 -2.450003 3.259621 H 1.850106 -2.288481 2.440566 H 1.254255 -1.653311 3.857993 C -0.081661 -2.816821 2.778512 H -0.557967 -1.878328 2.528106 H -0.039062 -3.448472 1.889787 H -0.674753 -3.328793 3.509915 Methylamine-30water-NPT-pos-1_04058 FINAL SINGLE POINT ENERGY -95.740855680532 Magnitude (Debye) : 1.36800 N 1.249118 -2.454731 3.263894 H 1.837170 -2.257790 2.440682 H 1.249309 -1.647309 3.856788 C -0.076106 -2.817765 2.770815 H -0.549753 -1.866501 2.536137 H -0.029361 -3.437442 1.876882 H -0.692557 -3.330040 3.526369 Methylamine-30water-NPT-pos-1_04059 FINAL SINGLE POINT ENERGY -95.740226926968 Magnitude (Debye) : 1.43210 N 1.253008 -2.460083 3.267289 H 1.820506 -2.225903 2.446739 H 1.242195 -1.638325 3.857433 C -0.070966 -2.818221 2.763523 H -0.545884 -1.854807 2.541588 H -0.017200 -3.426818 1.864839 H -0.706168 -3.330067 3.541597 Methylamine-30water-NPT-pos-1_04060 FINAL SINGLE POINT ENERGY -95.739369264955 Magnitude (Debye) : 1.49122 N 1.257523 -2.465683 3.270009 H 1.802095 -2.193521 2.456690 H 1.232625 -1.629820 3.858460 C -0.066598 -2.818141 2.757084 H -0.545112 -1.845563 2.544550 H -0.003194 -3.417123 1.853791 H -0.711721 -3.326474 3.550105 Methylamine-30water-NPT-pos-1_04061 FINAL SINGLE POINT ENERGY -95.739063722155 Magnitude (Debye) : 1.54420 N 1.262416 -2.471150 3.272320 H 1.784610 -2.160973 2.467384 H 1.220545 -1.625301 3.858575 C -0.063176 -2.817419 2.751729 H -0.546110 -1.840684 2.545099 H 0.011988 -3.408689 1.843927 H -0.707389 -3.318437 3.548815 Methylamine-30water-NPT-pos-1_04062 FINAL SINGLE POINT ENERGY -95.739649658920 Magnitude (Debye) : 1.59129 N 1.267433 -2.476179 3.274426 H 1.770508 -2.128456 2.475861 H 1.206155 -1.627109 3.857422 C -0.060673 -2.815953 2.747465 H -0.547781 -1.841095 2.543213 H 0.027666 -3.401633 1.835562 H -0.693441 -3.306675 3.537223 Methylamine-30water-NPT-pos-1_04063 FINAL SINGLE POINT ENERGY -95.740521038036 Magnitude (Debye) : 1.63287 N 1.272390 -2.480574 3.276370 H 1.761152 -2.096543 2.480759 H 1.189850 -1.635845 3.855839 C -0.058853 -2.813681 2.744090 H -0.549438 -1.846461 2.538755 H 0.043182 -3.395908 1.829104 H -0.672252 -3.293412 3.517492 Methylamine-30water-NPT-pos-1_04064 FINAL SINGLE POINT ENERGY -95.740575572595 Magnitude (Debye) : 1.66803 N 1.277214 -2.484230 3.278012 H 1.756520 -2.066520 2.482905 H 1.172128 -1.650349 3.855712 C -0.057275 -2.810578 2.741199 H -0.550879 -1.855224 2.531518 H 0.057939 -3.391400 1.824921 H -0.648220 -3.282300 3.494447 Methylamine-30water-NPT-pos-1_04065 FINAL SINGLE POINT ENERGY -95.739770169684 Magnitude (Debye) : 1.69410 N 1.281903 -2.487112 3.279099 H 1.755636 -2.040194 2.484661 H 1.153513 -1.668190 3.859508 C -0.055360 -2.806639 2.738250 H -0.552347 -1.864951 2.521300 H 0.071443 -3.388037 1.823160 H -0.627086 -3.277894 3.474791 Methylamine-30water-NPT-pos-1_04066 FINAL SINGLE POINT ENERGY -95.739614575697 Magnitude (Debye) : 1.70762 N 1.286470 -2.489214 3.279383 H 1.757319 -2.019246 2.488637 H 1.134570 -1.686679 3.869498 C -0.052575 -2.801922 2.734763 H -0.554339 -1.873006 2.508045 H 0.083342 -3.385884 1.823596 H -0.613890 -3.284025 3.464524 Methylamine-30water-NPT-pos-1_04067 FINAL SINGLE POINT ENERGY -95.740939922778 Magnitude (Debye) : 1.70617 N 1.290875 -2.490513 3.278745 H 1.760760 -2.004587 2.496608 H 1.116059 -1.704137 3.886809 C -0.048688 -2.796649 2.730604 H -0.557292 -1.877398 2.492029 H 0.093435 -3.385175 1.825607 H -0.610179 -3.301378 3.465268 Methylamine-30water-NPT-pos-1_04068 FINAL SINGLE POINT ENERGY -95.742423798913 Magnitude (Debye) : 1.68947 N 1.294997 -2.490939 3.277276 H 1.765812 -1.995974 2.508946 H 1.099104 -1.720709 3.910768 C -0.043866 -2.791220 2.726059 H -0.561221 -1.877502 2.473995 H 0.101668 -3.386245 1.828299 H -0.613212 -3.326508 3.473114 Methylamine-30water-NPT-pos-1_04069 FINAL SINGLE POINT ENERGY -95.742699216797 Magnitude (Debye) : 1.65900 N 1.298628 -2.490409 3.275268 H 1.773052 -1.991956 2.524536 H 1.085188 -1.738059 3.939026 C -0.038503 -2.786069 2.721584 H -0.565536 -1.874227 2.455128 H 0.108104 -3.389355 1.830744 H -0.618156 -3.353578 3.481471 Methylamine-30water-NPT-pos-1_04070 FINAL SINGLE POINT ENERGY -95.742005510983 Magnitude (Debye) : 1.61690 N 1.301521 -2.488892 3.273129 H 1.783595 -1.990147 2.541150 H 1.075871 -1.758216 3.968407 C -0.033007 -2.781510 2.717522 H -0.569149 -1.869539 2.436839 H 0.112901 -3.394484 1.832253 H -0.620640 -3.376853 3.484496 Methylamine-30water-NPT-pos-1_04071 FINAL SINGLE POINT ENERGY -95.741558274139 Magnitude (Debye) : 1.56562 N 1.303464 -2.486456 3.271248 H 1.798589 -1.987903 2.556360 H 1.072395 -1.782471 3.995968 C -0.027674 -2.777714 2.713991 H -0.570833 -1.865656 2.420485 H 0.116279 -3.401201 1.832556 H -0.617928 -3.392128 3.478690 Methylamine-30water-NPT-pos-1_04072 FINAL SINGLE POINT ENERGY -95.742216581010 Magnitude (Debye) : 1.50833 N 1.304375 -2.483253 3.269873 H 1.818426 -1.983292 2.568790 H 1.075361 -1.810776 4.019851 C -0.022653 -2.774748 2.710910 H -0.569627 -1.864302 2.407097 H 0.118527 -3.408702 1.831810 H -0.609103 -3.397209 3.463141 Methylamine-30water-NPT-pos-1_04073 FINAL SINGLE POINT ENERGY -95.743602602797 Magnitude (Debye) : 1.44890 N 1.304365 -2.479481 3.269023 H 1.842060 -1.975836 2.578966 H 1.084584 -1.841678 4.039760 C -0.017932 -2.772609 2.708043 H -0.565113 -1.866244 2.397208 H 0.120019 -3.415965 1.830416 H -0.595012 -3.392048 3.439404 Methylamine-30water-NPT-pos-1_04074 FINAL SINGLE POINT ENERGY -95.744441318299 Magnitude (Debye) : 1.39122 N 1.303732 -2.475354 3.268500 H 1.867044 -1.966441 2.589018 H 1.099123 -1.872654 4.057010 C -0.013329 -2.771205 2.705039 H -0.557545 -1.871098 2.390758 H 0.121231 -3.421980 1.828766 H -0.578272 -3.378837 3.411409 Methylamine-30water-NPT-pos-1_04075 FINAL SINGLE POINT ENERGY -95.743960478814 Magnitude (Debye) : 1.33803 N 1.302875 -2.471088 3.267993 H 1.890322 -1.956632 2.601458 H 1.117541 -1.900850 4.073969 C -0.008506 -2.770329 2.701449 H -0.547814 -1.877398 2.387101 H 0.122726 -3.425952 1.827033 H -0.563137 -3.361895 3.385170 Methylamine-30water-NPT-pos-1_04076 FINAL SINGLE POINT ENERGY -95.743066343481 Magnitude (Debye) : 1.29039 N 1.302176 -2.466867 3.267244 H 1.909252 -1.947685 2.617946 H 1.138290 -1.924108 4.092822 C -0.003040 -2.769689 2.696819 H -0.537256 -1.882931 2.385151 H 0.125103 -3.427466 1.825078 H -0.554638 -3.346666 3.367549 Methylamine-30water-NPT-pos-1_04077 FINAL SINGLE POINT ENERGY -95.743330657583 Magnitude (Debye) : 1.24842 N 1.301910 -2.462815 3.266192 H 1.922368 -1.940055 2.638629 H 1.160056 -1.941873 4.114110 C 0.003381 -2.769055 2.690889 H -0.527324 -1.885377 2.383680 H 0.128897 -3.426573 1.822510 H -0.556365 -3.337245 3.363419 Methylamine-30water-NPT-pos-1_04078 FINAL SINGLE POINT ENERGY -95.744493317179 Magnitude (Debye) : 1.21263 N 1.302205 -2.458992 3.265030 H 1.929740 -1.933168 2.662024 H 1.181790 -1.955288 4.136120 C 0.010732 -2.768405 2.683804 H -0.519128 -1.883158 2.381696 H 0.134486 -3.423766 1.818817 H -0.567989 -3.333795 3.372643 Methylamine-30water-NPT-pos-1_04079 FINAL SINGLE POINT ENERGY -95.744835620101 Magnitude (Debye) : 1.18418 N 1.303055 -2.455438 3.264124 H 1.932893 -1.925516 2.685361 H 1.202495 -1.966400 4.155705 C 0.018620 -2.767868 2.676071 H -0.513025 -1.876135 2.378722 H 0.142034 -3.419838 1.813531 H -0.585224 -3.332751 3.390119 Methylamine-30water-NPT-pos-1_04080 FINAL SINGLE POINT ENERGY -95.743828767359 Magnitude (Debye) : 1.16413 N 1.304384 -2.452214 3.263848 H 1.934170 -1.915153 2.705380 H 1.221060 -1.977120 4.169846 C 0.026487 -2.767524 2.668291 H -0.508487 -1.865735 2.374809 H 0.151485 -3.415636 1.806380 H -0.602316 -3.329527 3.408850 Methylamine-30water-NPT-pos-1_04081 FINAL SINGLE POINT ENERGY -95.742488089988 Magnitude (Debye) : 1.15303 N 1.306136 -2.449398 3.264432 H 1.935544 -1.900603 2.719507 H 1.236285 -1.988530 4.176977 C 0.033818 -2.767307 2.660946 H -0.504350 -1.854403 2.370299 H 0.162593 -3.411808 1.797466 H -0.614376 -3.320750 3.422762 Methylamine-30water-NPT-pos-1_04082 FINAL SINGLE POINT ENERGY -95.741875755557 Magnitude (Debye) : 1.15122 N 1.308367 -2.447046 3.265854 H 1.937420 -1.881815 2.726898 H 1.247041 -2.000616 4.177646 C 0.040255 -2.767050 2.654325 H -0.499284 -1.844719 2.365527 H 0.174962 -3.408626 1.787370 H -0.618361 -3.304974 3.427913 Methylamine-30water-NPT-pos-1_04083 FINAL SINGLE POINT ENERGY -95.742137708559 Magnitude (Debye) : 1.15965 N 1.311250 -2.445168 3.267837 H 1.938370 -1.860413 2.728608 H 1.252409 -2.012333 4.174485 C 0.045643 -2.766568 2.648521 H -0.492217 -1.838609 2.360593 H 0.188091 -3.405965 1.777123 H -0.613263 -3.282612 3.422731 Methylamine-30water-NPT-pos-1_04084 FINAL SINGLE POINT ENERGY -95.742758871059 Magnitude (Debye) : 1.17996 N 1.315002 -2.443742 3.269944 H 1.936048 -1.838982 2.726836 H 1.251781 -2.021996 4.171419 C 0.050046 -2.765683 2.643441 H -0.482592 -1.836861 2.355257 H 0.201440 -3.403430 1.767984 H -0.600149 -3.255738 3.408070 Methylamine-30water-NPT-pos-1_04085 FINAL SINGLE POINT ENERGY -95.743075712191 Magnitude (Debye) : 1.21311 N 1.319782 -2.442727 3.271754 H 1.928463 -1.819952 2.723884 H 1.244905 -2.028010 4.172036 C 0.053755 -2.764225 2.638809 H -0.470466 -1.838948 2.348934 H 0.214497 -3.400585 1.761107 H -0.582234 -3.227919 3.387299 Methylamine-30water-NPT-pos-1_04086 FINAL SINGLE POINT ENERGY -95.742743696334 Magnitude (Debye) : 1.25743 N 1.325625 -2.442067 3.273050 H 1.914862 -1.804738 2.721412 H 1.231959 -2.029729 4.177641 C 0.057271 -2.762021 2.634203 H -0.456478 -1.843151 2.340783 H 0.226857 -3.397191 1.757214 H -0.564717 -3.203870 3.366117 Methylamine-30water-NPT-pos-1_04087 FINAL SINGLE POINT ENERGY -95.742316755007 Magnitude (Debye) : 1.30848 N 1.332408 -2.441689 3.273910 H 1.896022 -1.793324 2.720049 H 1.213644 -2.027830 4.186378 C 0.061188 -2.758927 2.629164 H -0.441682 -1.846987 2.329889 H 0.238268 -3.393393 1.756380 H -0.553574 -3.188406 3.351148 Methylamine-30water-NPT-pos-1_04088 FINAL SINGLE POINT ENERGY -95.742721362118 Magnitude (Debye) : 1.36088 N 1.339852 -2.441535 3.274633 H 1.874059 -1.784259 2.719341 H 1.191214 -2.023888 4.194242 C 0.065946 -2.754919 2.623451 H -0.427242 -1.847970 2.315563 H 0.248646 -3.389785 1.757982 H -0.552798 -3.184410 3.346676 Methylamine-30water-NPT-pos-1_04089 FINAL SINGLE POINT ENERGY -95.743603786219 Magnitude (Debye) : 1.41048 N 1.347577 -2.441593 3.275576 H 1.851823 -1.775135 2.718070 H 1.166338 -2.019546 4.197102 C 0.071589 -2.750169 2.617246 H -0.414028 -1.844537 2.297667 H 0.258037 -3.387328 1.760854 H -0.561814 -3.191086 3.351632 Methylamine-30water-NPT-pos-1_04090 FINAL SINGLE POINT ENERGY -95.743836505208 Magnitude (Debye) : 1.45551 N 1.355194 -2.441877 3.276989 H 1.831951 -1.763608 2.715038 H 1.140807 -2.015857 4.192353 C 0.077790 -2.744977 2.611058 H -0.402275 -1.836724 2.276818 H 0.266558 -3.387080 1.763643 H -0.576018 -3.204446 3.360348 Methylamine-30water-NPT-pos-1_04091 FINAL SINGLE POINT ENERGY -95.743154072340 Magnitude (Debye) : 1.49642 N 1.362412 -2.442368 3.278911 H 1.815950 -1.748674 2.710036 H 1.116210 -2.012987 4.179711 C 0.084088 -2.739642 2.605401 H -0.391527 -1.826173 2.254321 H 0.274299 -3.389789 1.765290 H -0.589716 -3.219465 3.366131 Methylamine-30water-NPT-pos-1_04092 FINAL SINGLE POINT ENERGY -95.742029800552 Magnitude (Debye) : 1.53482 N 1.369089 -2.442977 3.281138 H 1.803908 -1.731331 2.704308 H 1.093634 -2.010182 4.161260 C 0.090098 -2.734407 2.600568 H -0.380886 -1.815467 2.231843 H 0.281263 -3.395522 1.765435 H -0.598402 -3.231827 3.363976 Methylamine-30water-NPT-pos-1_04093 FINAL SINGLE POINT ENERGY -95.741061472195 Magnitude (Debye) : 1.57239 N 1.375208 -2.443561 3.283293 H 1.795010 -1.714100 2.700065 H 1.073522 -2.005977 4.140855 C 0.095598 -2.729478 2.596578 H -0.369425 -1.807201 2.211001 H 0.287359 -3.403542 1.764519 H -0.599561 -3.238631 3.351421 Methylamine-30water-NPT-pos-1_04094 FINAL SINGLE POINT ENERGY -95.740690410341 Magnitude (Debye) : 1.61007 N 1.380808 -2.443970 3.284976 H 1.788363 -1.699807 2.699446 H 1.055802 -1.998739 4.122846 C 0.100552 -2.725042 2.593222 H -0.356528 -1.803199 2.193004 H 0.292488 -3.412499 1.763494 H -0.592756 -3.238562 3.328522 Methylamine-30water-NPT-pos-1_04095 FINAL SINGLE POINT ENERGY -95.740827485867 Magnitude (Debye) : 1.64739 N 1.385906 -2.444070 3.285941 H 1.783593 -1.690478 2.703641 H 1.040398 -1.987496 4.110363 C 0.105113 -2.721251 2.590134 H -0.342079 -1.804062 2.178429 H 0.296671 -3.420849 1.763336 H -0.579636 -3.231963 3.297717 Methylamine-30water-NPT-pos-1_04096 FINAL SINGLE POINT ENERGY -95.740661653145 Magnitude (Debye) : 1.68183 N 1.390433 -2.443742 3.286203 H 1.781077 -1.686715 2.712469 H 1.027799 -1.972644 4.104054 C 0.109617 -2.718181 2.586850 H -0.326512 -1.809025 2.167120 H 0.300150 -3.427294 1.764597 H -0.563976 -3.220917 3.263693 Methylamine-30water-NPT-pos-1_04097 FINAL SINGLE POINT ENERGY -95.739633155721 Magnitude (Debye) : 1.70901 N 1.394229 -2.442898 3.286029 H 1.781911 -1.687569 2.724384 H 1.019160 -1.955947 4.102224 C 0.114557 -2.715804 2.582869 H -0.310725 -1.816093 2.158229 H 0.303404 -3.431109 1.767153 H -0.551328 -3.209017 3.232853 Methylamine-30water-NPT-pos-1_04098 FINAL SINGLE POINT ENERGY -95.738662940107 Magnitude (Debye) : 1.72408 N 1.397090 -2.441511 3.285804 H 1.787644 -1.690907 2.736868 H 1.015816 -1.939812 4.102141 C 0.120448 -2.714028 2.577790 H -0.295888 -1.822519 2.150440 H 0.307096 -3.432311 1.770202 H -0.547465 -3.200193 3.211587 Methylamine-30water-NPT-pos-1_04099 FINAL SINGLE POINT ENERGY -95.739145013415 Magnitude (Debye) : 1.72378 N 1.398850 -2.439616 3.285891 H 1.799775 -1.694349 2.747231 H 1.018643 -1.926383 4.101432 C 0.127565 -2.712823 2.571509 H -0.283124 -1.825653 2.142407 H 0.311938 -3.431639 1.772477 H -0.555346 -3.196457 3.203288 Methylamine-30water-NPT-pos-1_04100 FINAL SINGLE POINT ENERGY -95.740774639646 Magnitude (Debye) : 1.70771 N 1.399457 -2.437263 3.286492 H 1.819038 -1.696593 2.753658 H 1.027649 -1.916892 4.098941 C 0.135743 -2.712283 2.564322 H -0.273109 -1.823986 2.133290 H 0.318531 -3.430336 1.772611 H -0.572885 -3.196390 3.206400 Methylamine-30water-NPT-pos-1_04101 FINAL SINGLE POINT ENERGY -95.742110064070 Magnitude (Debye) : 1.67814 N 1.399028 -2.434466 3.287592 H 1.844818 -1.698356 2.755933 H 1.041866 -1.911368 4.095019 C 0.144461 -2.712530 2.556748 H -0.265771 -1.817861 2.123085 H 0.327235 -3.429729 1.769563 H -0.594161 -3.196248 3.215762 Methylamine-30water-NPT-pos-1_04102 FINAL SINGLE POINT ENERGY -95.742449426888 Magnitude (Debye) : 1.63870 N 1.397844 -2.431208 3.288971 H 1.875140 -1.702130 2.755305 H 1.059497 -1.908650 4.091405 C 0.153106 -2.713563 2.549264 H -0.260303 -1.809367 2.112527 H 0.338095 -3.430744 1.763021 H -0.612571 -3.192306 3.225566 Methylamine-30water-NPT-pos-1_04103 FINAL SINGLE POINT ENERGY -95.742317257282 Magnitude (Debye) : 1.59305 N 1.396271 -2.427496 3.290300 H 1.907282 -1.710921 2.753661 H 1.078315 -1.906775 4.090626 C 0.161178 -2.715252 2.542154 H -0.255486 -1.801465 2.102626 H 0.350839 -3.433548 1.753603 H -0.623051 -3.182275 3.231294 Methylamine-30water-NPT-pos-1_04104 FINAL SINGLE POINT ENERGY -95.742653466071 Magnitude (Debye) : 1.54424 N 1.394665 -2.423382 3.291288 H 1.938635 -1.726951 2.752629 H 1.096270 -1.903769 4.094840 C 0.168380 -2.717402 2.535503 H -0.250134 -1.796917 2.094156 H 0.364949 -3.437548 1.742765 H -0.622835 -3.165584 3.230334 Methylamine-30water-NPT-pos-1_04105 FINAL SINGLE POINT ENERGY -95.743759721963 Magnitude (Debye) : 1.49452 N 1.393276 -2.418951 3.291812 H 1.967406 -1.750900 2.753020 H 1.112086 -1.898604 4.104461 C 0.174639 -2.719806 2.529245 H -0.243423 -1.797483 2.087312 H 0.379783 -3.441698 1.732398 H -0.611599 -3.143238 3.222066 Methylamine-30water-NPT-pos-1_04106 FINAL SINGLE POINT ENERGY -95.744831748019 Magnitude (Debye) : 1.44507 N 1.392208 -2.414290 3.291982 H 1.993022 -1.781749 2.754634 H 1.125455 -1.891651 4.117524 C 0.180115 -2.722262 2.523205 H -0.235066 -1.803490 2.081575 H 0.394718 -3.444963 1.724303 H -0.591509 -3.117625 3.207914 Methylamine-30water-NPT-pos-1_04107 FINAL SINGLE POINT ENERGY -95.744689444437 Magnitude (Debye) : 1.39581 N 1.391431 -2.409507 3.292084 H 2.016235 -1.817088 2.756356 H 1.136728 -1.884270 4.130386 C 0.185195 -2.724564 2.517129 H -0.225331 -1.813763 2.075745 H 0.409266 -3.446734 1.719743 H -0.567227 -3.092302 3.191409 Methylamine-30water-NPT-pos-1_04108 FINAL SINGLE POINT ENERGY -95.743273396255 Magnitude (Debye) : 1.34558 N 1.390845 -2.404743 3.292457 H 2.038785 -1.853861 2.756580 H 1.146423 -1.877897 4.139266 C 0.190436 -2.726511 2.510729 H -0.214953 -1.825901 2.068139 H 0.423167 -3.447091 1.719169 H -0.545317 -3.071475 3.177756 Methylamine-30water-NPT-pos-1_04109 FINAL SINGLE POINT ENERGY -95.742113541050 Magnitude (Debye) : 1.29325 N 1.390361 -2.400163 3.293343 H 2.062477 -1.889430 2.753985 H 1.154877 -1.873260 4.141605 C 0.196382 -2.727942 2.503802 H -0.204907 -1.836975 2.056993 H 0.436415 -3.446891 1.722148 H -0.532159 -3.058824 3.172047 Methylamine-30water-NPT-pos-1_04110 FINAL SINGLE POINT ENERGY -95.742302554989 Magnitude (Debye) : 1.23906 N 1.389987 -2.395918 3.294766 H 2.087975 -1.922493 2.748415 H 1.162093 -1.869961 4.136839 C 0.203273 -2.728786 2.496428 H -0.196064 -1.844591 2.041022 H 0.449228 -3.447648 1.727506 H -0.530601 -3.055898 3.176221 Methylamine-30water-NPT-pos-1_04111 FINAL SINGLE POINT ENERGY -95.742852991625 Magnitude (Debye) : 1.18573 N 1.389866 -2.392136 3.296499 H 2.114148 -1.953204 2.741216 H 1.167720 -1.866391 4.126558 C 0.210886 -2.729072 2.489037 H -0.188816 -1.847915 2.019956 H 0.461933 -3.451169 1.733718 H -0.538237 -3.061448 3.187407 Methylamine-30water-NPT-pos-1_04112 FINAL SINGLE POINT ENERGY -95.742535456868 Magnitude (Debye) : 1.13772 N 1.390230 -2.388943 3.298141 H 2.138558 -1.982461 2.734686 H 1.171164 -1.860032 4.113951 C 0.218699 -2.728856 2.482193 H -0.182879 -1.848045 1.994711 H 0.474797 -3.458928 1.739490 H -0.549340 -3.072396 3.199662 Methylamine-30water-NPT-pos-1_04113 FINAL SINGLE POINT ENERGY -95.741666938068 Magnitude (Debye) : 1.09908 N 1.391289 -2.386459 3.299278 H 2.158677 -2.011004 2.731050 H 1.171880 -1.848272 4.102405 C 0.226180 -2.728198 2.476315 H -0.177411 -1.847485 1.967087 H 0.487837 -3.471400 1.744343 H -0.558088 -3.085338 3.207042 Methylamine-30water-NPT-pos-1_04114 FINAL SINGLE POINT ENERGY -95.741336894411 Magnitude (Debye) : 1.07205 N 1.393127 -2.384746 3.299684 H 2.173013 -2.038879 2.731616 H 1.169797 -1.829628 4.093573 C 0.232964 -2.727194 2.471549 H -0.171369 -1.849095 1.939180 H 0.500744 -3.487728 1.748841 H -0.560437 -3.097454 3.205424 Methylamine-30water-NPT-pos-1_04115 FINAL SINGLE POINT ENERGY -95.741938181802 Magnitude (Debye) : 1.05742 N 1.395646 -2.383757 3.299429 H 2.181734 -2.065341 2.736339 H 1.165611 -1.804633 4.086239 C 0.238909 -2.726004 2.467792 H -0.163869 -1.855116 1.912819 H 0.512980 -3.505957 1.754275 H -0.554631 -3.106832 3.193017 Methylamine-30water-NPT-pos-1_04116 FINAL SINGLE POINT ENERGY -95.742982749674 Magnitude (Debye) : 1.05575 N 1.398581 -2.383347 3.298842 H 2.186746 -2.089048 2.743815 H 1.160635 -1.775596 4.077045 C 0.244085 -2.724845 2.464784 H -0.154414 -1.866582 1.889188 H 0.524010 -3.523704 1.762027 H -0.541217 -3.112580 3.170349 Methylamine-30water-NPT-pos-1_04117 FINAL SINGLE POINT ENERGY -95.743732685342 Magnitude (Debye) : 1.06747 N 1.401584 -2.383348 3.298353 H 2.191153 -2.108459 2.751715 H 1.156317 -1.745463 4.062385 C 0.248766 -2.723940 2.462175 H -0.142976 -1.883098 1.868635 H 0.533549 -3.538900 1.772948 H -0.523021 -3.114937 3.140212 Methylamine-30water-NPT-pos-1_04118 FINAL SINGLE POINT ENERGY -95.743793826464 Magnitude (Debye) : 1.09207 N 1.404348 -2.383613 3.298322 H 2.197998 -2.122363 2.757681 H 1.153775 -1.716627 4.039979 C 0.253403 -2.723464 2.459584 H -0.129972 -1.902924 1.850637 H 0.541712 -3.550333 1.787010 H -0.505018 -3.115308 3.107462 Methylamine-30water-NPT-pos-1_04119 FINAL SINGLE POINT ENERGY -95.743474413437 Magnitude (Debye) : 1.12759 N 1.406739 -2.384031 3.298905 H 2.208648 -2.130384 2.760402 H 1.153513 -1.690169 4.009549 C 0.258552 -2.723510 2.456654 H -0.116136 -1.923352 1.833947 H 0.549047 -3.557926 1.803240 H -0.493501 -3.115938 3.078148 Methylamine-30water-NPT-pos-1_04120 FINAL SINGLE POINT ENERGY -95.743558803847 Magnitude (Debye) : 1.17133 N 1.408848 -2.384533 3.300014 H 2.221953 -2.133171 2.760147 H 1.155346 -1.665598 3.972755 C 0.264680 -2.724124 2.453180 H -0.102296 -1.941397 1.817010 H 0.556428 -3.562750 1.819912 H -0.493797 -3.118777 3.057438 Methylamine-30water-NPT-pos-1_04121 FINAL SINGLE POINT ENERGY -95.744220235183 Magnitude (Debye) : 1.22093 N 1.410933 -2.385087 3.301391 H 2.234908 -2.132150 2.758316 H 1.158510 -1.641060 3.932592 C 0.271906 -2.725384 2.449240 H -0.089058 -1.954730 1.798632 H 0.564834 -3.566734 1.834953 H -0.507198 -3.123878 3.047073 Methylamine-30water-NPT-pos-1_04122 FINAL SINGLE POINT ENERGY -95.744740458808 Magnitude (Debye) : 1.27436 N 1.413270 -2.385668 3.302737 H 2.244243 -2.129041 2.756454 H 1.161981 -1.614191 3.892299 C 0.279909 -2.727420 2.445149 H -0.076513 -1.962484 1.778637 H 0.575041 -3.572029 1.846508 H -0.529896 -3.128937 3.044728 Methylamine-30water-NPT-pos-1_04123 FINAL SINGLE POINT ENERGY -95.744657700749 Magnitude (Debye) : 1.32926 N 1.416022 -2.386182 3.303853 H 2.247812 -2.125433 2.755447 H 1.164956 -1.583556 3.854088 C 0.288117 -2.730344 2.441236 H -0.064129 -1.965494 1.758082 H 0.587318 -3.580163 1.853505 H -0.555191 -3.130592 3.045931 Methylamine-30water-NPT-pos-1_04124 FINAL SINGLE POINT ENERGY -95.744148710584 Magnitude (Debye) : 1.38293 N 1.419168 -2.386407 3.304712 H 2.245267 -2.122517 2.755166 H 1.167229 -1.549905 3.818461 C 0.295982 -2.734213 2.437664 H -0.050947 -1.965808 1.738860 H 0.601260 -3.591372 1.855996 H -0.576507 -3.126056 3.046373 Methylamine-30water-NPT-pos-1_04125 FINAL SINGLE POINT ENERGY -95.743625688171 Magnitude (Debye) : 1.43330 N 1.422518 -2.386017 3.305435 H 2.238110 -2.120977 2.754490 H 1.169158 -1.516163 3.784644 C 0.303135 -2.739040 2.434410 H -0.035928 -1.965825 1.722966 H 0.615853 -3.604512 1.855089 H -0.589128 -3.113902 3.043087 Methylamine-30water-NPT-pos-1_04126 FINAL SINGLE POINT ENERGY -95.743488579322 Magnitude (Debye) : 1.47983 N 1.425786 -2.384684 3.306208 H 2.229220 -2.121025 2.751634 H 1.171305 -1.486147 3.751660 C 0.309437 -2.744818 2.431334 H -0.018274 -1.967526 1.711829 H 0.629750 -3.617623 1.852501 H -0.590775 -3.094160 3.034749 Methylamine-30water-NPT-pos-1_04127 FINAL SINGLE POINT ENERGY -95.743911535735 Magnitude (Debye) : 1.52343 N 1.428704 -2.382179 3.307176 H 2.221853 -2.122621 2.744774 H 1.174060 -1.463014 3.719124 C 0.314971 -2.751496 2.428261 H 0.002398 -1.971978 1.705907 H 0.641622 -3.628750 1.849989 H -0.581756 -3.068149 3.021696 Methylamine-30water-NPT-pos-1_04128 FINAL SINGLE POINT ENERGY -95.744461175986 Magnitude (Debye) : 1.56501 N 1.431125 -2.378414 3.308362 H 2.218311 -2.125805 2.732907 H 1.177429 -1.448222 3.687507 C 0.320034 -2.758956 2.425015 H 0.026013 -1.979135 1.704540 H 0.650460 -3.636653 1.848884 H -0.565069 -3.038255 3.005930 Methylamine-30water-NPT-pos-1_04129 FINAL SINGLE POINT ENERGY -95.744295858317 Magnitude (Debye) : 1.60389 N 1.433099 -2.373457 3.309616 H 2.218959 -2.130950 2.716549 H 1.180982 -1.441080 3.658039 C 0.325105 -2.766994 2.421437 H 0.052089 -1.987885 1.706037 H 0.655763 -3.641241 1.849827 H -0.546257 -3.007556 2.990985 Methylamine-30water-NPT-pos-1_04130 FINAL SINGLE POINT ENERGY -95.743208858012 Magnitude (Debye) : 1.63724 N 1.434860 -2.367530 3.310641 H 2.222282 -2.138665 2.697759 H 1.183912 -1.438805 3.632435 C 0.330742 -2.775348 2.417424 H 0.079853 -1.996369 1.707997 H 0.657619 -3.643712 1.852690 H -0.532262 -2.979148 2.981164 Methylamine-30water-NPT-pos-1_04131 FINAL SINGLE POINT ENERGY -95.742076594645 Magnitude (Debye) : 1.66086 N 1.436724 -2.360987 3.311069 H 2.225899 -2.149416 2.679427 H 1.185227 -1.437247 3.612452 C 0.337345 -2.783727 2.413028 H 0.108402 -2.002616 1.707915 H 0.656647 -3.646385 1.856677 H -0.528584 -2.955171 2.979681 Methylamine-30water-NPT-pos-1_04132 FINAL SINGLE POINT ENERGY -95.741574505968 Magnitude (Debye) : 1.67096 N 1.438963 -2.354215 3.310571 H 2.227750 -2.163163 2.664319 H 1.184127 -1.432448 3.599303 C 0.344891 -2.791838 2.408525 H 0.136876 -2.005381 1.703959 H 0.653759 -3.652143 1.860645 H -0.536033 -2.936211 2.986544 Methylamine-30water-NPT-pos-1_04133 FINAL SINGLE POINT ENERGY -95.741300932563 Magnitude (Debye) : 1.66593 N 1.441695 -2.347500 3.308950 H 2.226911 -2.179229 2.654315 H 1.180493 -1.422607 3.593093 C 0.352927 -2.799371 2.404344 H 0.164581 -2.004843 1.695566 H 0.649792 -3.663429 1.863665 H -0.550301 -2.921670 2.998295 Methylamine-30water-NPT-pos-1_04134 FINAL SINGLE POINT ENERGY -95.740630420802 Magnitude (Debye) : 1.64692 N 1.444847 -2.340951 3.306196 H 2.223950 -2.196369 2.650001 H 1.175142 -1.409091 3.592649 C 0.360836 -2.806030 2.400854 H 0.190995 -2.002706 1.683496 H 0.645125 -3.681115 1.865633 H -0.564804 -2.910610 3.009939 Methylamine-30water-NPT-pos-1_04135 FINAL SINGLE POINT ENERGY -95.739491266075 Magnitude (Debye) : 1.61727 N 1.448180 -2.334547 3.302488 H 2.220894 -2.212997 2.650597 H 1.169586 -1.395537 3.595923 C 0.368108 -2.811612 2.398215 H 0.215694 -2.001617 1.669328 H 0.639558 -3.703893 1.867548 H -0.573742 -2.902267 3.017057 Methylamine-30water-NPT-pos-1_04136 FINAL SINGLE POINT ENERGY -95.738481093917 Magnitude (Debye) : 1.58142 N 1.451379 -2.328257 3.298128 H 2.220742 -2.227478 2.654291 H 1.165463 -1.385884 3.600664 C 0.374453 -2.816050 2.396375 H 0.238249 -2.004263 1.654757 H 0.632528 -3.728702 1.871194 H -0.573593 -2.896129 3.016870 Methylamine-30water-NPT-pos-1_04137 FINAL SINGLE POINT ENERGY -95.738352430683 Magnitude (Debye) : 1.54386 N 1.454155 -2.322121 3.293426 H 2.226422 -2.238437 2.659059 H 1.163997 -1.382683 3.605010 C 0.379810 -2.819389 2.395145 H 0.258196 -2.012602 1.641012 H 0.623537 -3.751902 1.878419 H -0.563494 -2.891839 3.008515 Methylamine-30water-NPT-pos-1_04138 FINAL SINGLE POINT ENERGY -95.739175898413 Magnitude (Debye) : 1.50811 N 1.456371 -2.316279 3.288591 H 2.239405 -2.244981 2.663772 H 1.165672 -1.386255 3.607865 C 0.384316 -2.821732 2.394276 H 0.275061 -2.027416 1.628535 H 0.612509 -3.770509 1.890499 H -0.545271 -2.889100 2.993066 Methylamine-30water-NPT-pos-1_04139 FINAL SINGLE POINT ENERGY -95.740056655365 Magnitude (Debye) : 1.47577 N 1.458110 -2.310979 3.283656 H 2.258793 -2.246762 2.668876 H 1.170130 -1.394535 3.609081 C 0.388296 -2.823188 2.393499 H 0.288414 -2.048195 1.616873 H 0.599976 -3.783032 1.907778 H -0.523370 -2.887606 2.973471 Methylamine-30water-NPT-pos-1_04140 FINAL SINGLE POINT ENERGY -95.740170337238 Magnitude (Debye) : 1.44610 N 1.459643 -2.306535 3.278503 H 2.281624 -2.243893 2.676029 H 1.176279 -1.403600 3.609408 C 0.392216 -2.823837 2.392556 H 0.297933 -2.073286 1.604758 H 0.587070 -3.789846 1.929611 H -0.504311 -2.886982 2.954155 Methylamine-30water-NPT-pos-1_04141 FINAL SINGLE POINT ENERGY -95.740066973548 Magnitude (Debye) : 1.41675 N 1.461298 -2.303241 3.272962 H 2.304153 -2.236826 2.687001 H 1.182706 -1.409017 3.610072 C 0.396541 -2.823705 2.391266 H 0.303442 -2.100309 1.590407 H 0.575348 -3.793109 1.954540 H -0.494857 -2.886686 2.939783 Methylamine-30water-NPT-pos-1_04142 FINAL SINGLE POINT ENERGY -95.740920145497 Magnitude (Debye) : 1.38566 N 1.463319 -2.301227 3.266930 H 2.323256 -2.226235 2.702677 H 1.188329 -1.407941 3.612003 C 0.401488 -2.822764 2.389617 H 0.304942 -2.126838 1.572122 H 0.566439 -3.796156 1.980709 H -0.498776 -2.885882 2.933169 Methylamine-30water-NPT-pos-1_04143 FINAL SINGLE POINT ENERGY -95.742572971270 Magnitude (Debye) : 1.35280 N 1.465767 -2.300363 3.260463 H 2.337327 -2.212921 2.722592 H 1.192908 -1.400733 3.615131 C 0.406853 -2.820976 2.387785 H 0.302651 -2.151183 1.549072 H 0.561612 -3.802288 2.006486 H -0.514404 -2.883438 2.933796 Methylamine-30water-NPT-pos-1_04144 FINAL SINGLE POINT ENERGY -95.743771978384 Magnitude (Debye) : 1.32036 N 1.468519 -2.300294 3.253789 H 2.346612 -2.197695 2.744978 H 1.196977 -1.390727 3.618387 C 0.412107 -2.818367 2.386000 H 0.297072 -2.172913 1.521918 H 0.561400 -3.813261 2.031038 H -0.535639 -2.878176 2.938497 Methylamine-30water-NPT-pos-1_04145 FINAL SINGLE POINT ENERGY -95.743851598257 Magnitude (Debye) : 1.29141 N 1.471339 -2.300592 3.247238 H 2.352986 -2.181286 2.767153 H 1.201281 -1.382338 3.620375 C 0.416664 -2.815081 2.384364 H 0.289045 -2.192776 1.492831 H 0.565486 -3.828329 2.054501 H -0.555198 -2.869223 2.943440 Methylamine-30water-NPT-pos-1_04146 FINAL SINGLE POINT ENERGY -95.743290072194 Magnitude (Debye) : 1.26854 N 1.473977 -2.300890 3.241129 H 2.359111 -2.164308 2.786195 H 1.206232 -1.379087 3.620114 C 0.420079 -2.811385 2.382810 H 0.279694 -2.212099 1.464851 H 0.572868 -3.844573 2.077626 H -0.567222 -2.856179 2.945615 Methylamine-30water-NPT-pos-1_04147 FINAL SINGLE POINT ENERGY -95.743003671254 Magnitude (Debye) : 1.25325 N 1.476286 -2.300956 3.235669 H 2.367061 -2.147362 2.799739 H 1.211645 -1.382451 3.617471 C 0.422119 -2.807594 2.381167 H 0.270284 -2.232073 1.440944 H 0.582191 -3.858251 2.101197 H -0.568364 -2.839091 2.943393 Methylamine-30water-NPT-pos-1_04148 FINAL SINGLE POINT ENERGY -95.743359038256 Magnitude (Debye) : 1.24600 N 1.478312 -2.300704 3.230902 H 2.377082 -2.131204 2.806566 H 1.216728 -1.391536 3.613275 C 0.422775 -2.804003 2.379251 H 0.262051 -2.253266 1.423214 H 0.592076 -3.866259 2.125598 H -0.558036 -2.818329 2.936622 Methylamine-30water-NPT-pos-1_04149 FINAL SINGLE POINT ENERGY -95.743834671571 Magnitude (Debye) : 1.24649 N 1.480290 -2.300173 3.226716 H 2.387369 -2.116798 2.806654 H 1.220252 -1.403359 3.609176 C 0.422255 -2.800834 2.376919 H 0.256055 -2.275426 1.412407 H 0.601355 -3.867102 2.150664 H -0.538441 -2.794453 2.926610 Methylamine-30water-NPT-pos-1_04150 FINAL SINGLE POINT ENERGY -95.743681960942 Magnitude (Debye) : 1.25388 N 1.482552 -2.299464 3.222898 H 2.395033 -2.105129 2.800743 H 1.220892 -1.413844 3.607199 C 0.420975 -2.798201 2.374080 H 0.253085 -2.297496 1.407711 H 0.609192 -3.861278 2.175731 H -0.514439 -2.768050 2.916055 Methylamine-30water-NPT-pos-1_04151 FINAL SINGLE POINT ENERGY -95.742871142066 Magnitude (Debye) : 1.26653 N 1.485379 -2.298639 3.219227 H 2.397468 -2.096890 2.789791 H 1.217756 -1.419574 3.608955 C 0.419494 -2.796115 2.370708 H 0.253604 -2.317780 1.406846 H 0.615103 -3.851213 2.199816 H -0.492783 -2.739567 2.908625 Methylamine-30water-NPT-pos-1_04152 FINAL SINGLE POINT ENERGY -95.742189849183 Magnitude (Debye) : 1.28184 N 1.488896 -2.297631 3.215575 H 2.393360 -2.092241 2.774596 H 1.210937 -1.419600 3.614811 C 0.418351 -2.794497 2.366901 H 0.257745 -2.334288 1.406545 H 0.618864 -3.840726 2.221878 H -0.479965 -2.709267 2.907752 Methylamine-30water-NPT-pos-1_04153 FINAL SINGLE POINT ENERGY -95.742203201018 Magnitude (Debye) : 1.29692 N 1.493023 -2.296228 3.211960 H 2.383122 -2.090722 2.755586 H 1.201687 -1.415910 3.623614 C 0.417807 -2.793214 2.362944 H 0.265388 -2.345264 1.403535 H 0.620312 -3.833969 2.241095 H -0.479038 -2.677483 2.914733 Methylamine-30water-NPT-pos-1_04154 FINAL SINGLE POINT ENERGY -95.742483325197 Magnitude (Debye) : 1.30975 N 1.497508 -2.294182 3.208513 H 2.368770 -2.091332 2.732787 H 1.192034 -1.412127 3.633225 C 0.417722 -2.792105 2.359286 H 0.276296 -2.349785 1.395836 H 0.619099 -3.833938 2.257055 H -0.487916 -2.645078 2.927593 Methylamine-30water-NPT-pos-1_04155 FINAL SINGLE POINT ENERGY -95.742381682461 Magnitude (Debye) : 1.31995 N 1.502013 -2.291320 3.205395 H 2.353218 -2.092765 2.706007 H 1.184094 -1.411576 3.641425 C 0.417691 -2.791032 2.356377 H 0.290252 -2.348166 1.383715 H 0.614550 -3.841188 2.269757 H -0.501011 -2.613571 2.942003 Methylamine-30water-NPT-pos-1_04156 FINAL SINGLE POINT ENERGY -95.741854071173 Magnitude (Debye) : 1.32863 N 1.506239 -2.287612 3.202694 H 2.339081 -2.093756 2.675292 H 1.179465 -1.415925 3.646627 C 0.417298 -2.789918 2.354493 H 0.307067 -2.341883 1.369629 H 0.605776 -3.853594 2.279454 H -0.512341 -2.584755 2.953275 Methylamine-30water-NPT-pos-1_04157 FINAL SINGLE POINT ENERGY -95.741269565322 Magnitude (Debye) : 1.33786 N 1.510034 -2.283175 3.200349 H 2.327480 -2.093429 2.641556 H 1.178863 -1.424622 3.648292 C 0.416273 -2.788749 2.353710 H 0.326458 -2.333062 1.357167 H 0.592003 -3.867354 2.286469 H -0.517604 -2.560180 2.957830 Methylamine-30water-NPT-pos-1_04158 FINAL SINGLE POINT ENERGY -95.740915897341 Magnitude (Debye) : 1.35014 N 1.513437 -2.278261 3.198125 H 2.317696 -2.091424 2.606888 H 1.181993 -1.434948 3.647044 C 0.414526 -2.787542 2.353960 H 0.347937 -2.323845 1.349716 H 0.572916 -3.878495 2.291096 H -0.514894 -2.540798 2.953795 Methylamine-30water-NPT-pos-1_04159 FINAL SINGLE POINT ENERGY -95.740867435324 Magnitude (Debye) : 1.36783 N 1.516621 -2.273204 3.195655 H 2.307902 -2.087762 2.574155 H 1.187705 -1.442694 3.644445 C 0.412143 -2.786305 2.355096 H 0.370789 -2.315901 1.349471 H 0.548836 -3.884080 2.293580 H -0.504804 -2.526757 2.941142 Methylamine-30water-NPT-pos-1_04160 FINAL SINGLE POINT ENERGY -95.741024245611 Magnitude (Debye) : 1.39224 N 1.519772 -2.268325 3.192557 H 2.296381 -2.082572 2.546123 H 1.194545 -1.443662 3.642255 C 0.409374 -2.785013 2.356920 H 0.394154 -2.310167 1.356923 H 0.520713 -3.882870 2.294128 H -0.490383 -2.517265 2.921677 Methylamine-30water-NPT-pos-1_04161 FINAL SINGLE POINT ENERGY -95.741019135477 Magnitude (Debye) : 1.42245 N 1.522973 -2.263811 3.188595 H 2.282475 -2.075888 2.524586 H 1.201578 -1.435722 3.641336 C 0.406609 -2.783626 2.359214 H 0.417145 -2.306750 1.370728 H 0.489994 -3.875531 2.292941 H -0.476897 -2.510564 2.898864 Methylamine-30water-NPT-pos-1_04162 FINAL SINGLE POINT ENERGY -95.740521515077 Magnitude (Debye) : 1.45497 N 1.526146 -2.259642 3.183793 H 2.266971 -2.067555 2.509834 H 1.208912 -1.420085 3.640954 C 0.404312 -2.782096 2.361798 H 0.438969 -2.304984 1.387889 H 0.458405 -3.864472 2.290248 H -0.470795 -2.504201 2.877096 Methylamine-30water-NPT-pos-1_04163 FINAL SINGLE POINT ENERGY -95.739837522150 Magnitude (Debye) : 1.48485 N 1.529079 -2.255643 3.178425 H 2.251993 -2.057251 2.500587 H 1.217422 -1.400647 3.639171 C 0.402833 -2.780346 2.364623 H 0.458986 -2.303644 1.404364 H 0.427674 -3.853227 2.286342 H -0.477237 -2.495855 2.860088 Methylamine-30water-NPT-pos-1_04164 FINAL SINGLE POINT ENERGY -95.739479983565 Magnitude (Debye) : 1.50779 N 1.531518 -2.251614 3.172896 H 2.240394 -2.044630 2.494466 H 1.227991 -1.382011 3.633972 C 0.402185 -2.778228 2.367829 H 0.476671 -2.301419 1.416166 H 0.399275 -3.845299 2.281619 H -0.497027 -2.484465 2.849066 Methylamine-30water-NPT-pos-1_04165 FINAL SINGLE POINT ENERGY -95.739405719673 Magnitude (Debye) : 1.52206 N 1.533276 -2.247424 3.167571 H 2.234655 -2.029610 2.489016 H 1.240890 -1.367702 3.624224 C 0.401987 -2.775540 2.371644 H 0.491488 -2.297569 1.420775 H 0.374310 -3.842742 2.276630 H -0.525737 -2.470695 2.842472 Methylamine-30water-NPT-pos-1_04166 FINAL SINGLE POINT ENERGY -95.739206081586 Magnitude (Debye) : 1.52900 N 1.534331 -2.243041 3.162640 H 2.235692 -2.012713 2.482919 H 1.255561 -1.359212 3.610134 C 0.401668 -2.772101 2.376174 H 0.502776 -2.292428 1.418128 H 0.353586 -3.845237 2.272087 H -0.556064 -2.456274 2.837461 Methylamine-30water-NPT-pos-1_04167 FINAL SINGLE POINT ENERGY -95.738574513277 Magnitude (Debye) : 1.53169 N 1.534862 -2.238532 3.158055 H 2.242345 -1.995222 2.476577 H 1.270700 -1.355740 3.593279 C 0.400702 -2.767831 2.381286 H 0.509763 -2.287341 1.410494 H 0.337762 -3.850311 2.268824 H -0.580967 -2.442995 2.831577 Methylamine-30water-NPT-pos-1_04168 FINAL SINGLE POINT ENERGY -95.737719747604 Magnitude (Debye) : 1.53319 N 1.535192 -2.234037 3.153573 H 2.251956 -1.978954 2.471577 H 1.284539 -1.354532 3.576295 C 0.398744 -2.762746 2.386647 H 0.511737 -2.284071 1.401342 H 0.327393 -3.854524 2.267676 H -0.595526 -2.432095 2.823538 Methylamine-30water-NPT-pos-1_04169 FINAL SINGLE POINT ENERGY -95.737371301877 Magnitude (Debye) : 1.53532 N 1.535670 -2.229721 3.148871 H 2.261567 -1.965722 2.469540 H 1.295314 -1.351960 3.562181 C 0.395664 -2.756928 2.391836 H 0.508261 -2.284095 1.393983 H 0.322860 -3.854789 2.269342 H -0.597593 -2.424010 2.813350 Methylamine-30water-NPT-pos-1_04170 FINAL SINGLE POINT ENERGY -95.738036612825 Magnitude (Debye) : 1.53819 N 1.536556 -2.225677 3.143696 H 2.268959 -1.956804 2.471184 H 1.301853 -1.345360 3.553296 C 0.391557 -2.750491 2.396447 H 0.499324 -2.288155 1.390595 H 0.324263 -3.849308 2.274280 H -0.587966 -2.418316 2.802229 Methylamine-30water-NPT-pos-1_04171 FINAL SINGLE POINT ENERGY -95.739202388147 Magnitude (Debye) : 1.54021 N 1.537957 -2.221850 3.137984 H 2.273234 -1.952630 2.475908 H 1.304024 -1.334730 3.550485 C 0.386747 -2.743578 2.400158 H 0.485379 -2.296113 1.391738 H 0.331347 -3.838013 2.282664 H -0.570420 -2.413731 2.792506 Methylamine-30water-NPT-pos-1_04172 FINAL SINGLE POINT ENERGY -95.739813457872 Magnitude (Debye) : 1.53850 N 1.539816 -2.218049 3.131889 H 2.274972 -1.952704 2.481845 H 1.302737 -1.322886 3.552958 C 0.381764 -2.736358 2.402771 H 0.467286 -2.306998 1.396251 H 0.343492 -3.822596 2.294393 H -0.551309 -2.408239 2.787411 Methylamine-30water-NPT-pos-1_04173 FINAL SINGLE POINT ENERGY -95.739810239585 Magnitude (Debye) : 1.52995 N 1.541956 -2.214047 3.125720 H 2.275965 -1.955782 2.486300 H 1.299506 -1.313918 3.558923 C 0.377221 -2.728992 2.404238 H 0.446151 -2.319192 1.401509 H 0.359744 -3.806134 2.309154 H -0.537949 -2.399633 2.790405 Methylamine-30water-NPT-pos-1_04174 FINAL SINGLE POINT ENERGY -95.740277314723 Magnitude (Debye) : 1.51212 N 1.544159 -2.209686 3.119812 H 2.278423 -1.960307 2.486591 H 1.295917 -1.311278 3.566435 C 0.373558 -2.721577 2.404704 H 0.423088 -2.330792 1.404160 H 0.378891 -3.792223 2.326529 H -0.535328 -2.386634 2.803831 Methylamine-30water-NPT-pos-1_04175 FINAL SINGLE POINT ENERGY -95.741617270077 Magnitude (Debye) : 1.48416 N 1.546264 -2.204910 3.114393 H 2.283746 -1.964955 2.481150 H 1.293230 -1.316512 3.574037 C 0.370798 -2.714097 2.404506 H 0.398977 -2.340134 1.401362 H 0.399536 -3.783680 2.346089 H -0.543067 -2.370004 2.827508 Methylamine-30water-NPT-pos-1_04176 FINAL SINGLE POINT ENERGY -95.742815607721 Magnitude (Debye) : 1.44766 N 1.548247 -2.199765 3.109487 H 2.291538 -1.969035 2.470332 H 1.292157 -1.328771 3.581131 C 0.368588 -2.706482 2.404054 H 0.374357 -2.346328 1.392163 H 0.420151 -3.781306 2.367390 H -0.555809 -2.352415 2.858626 Methylamine-30water-NPT-pos-1_04177 FINAL SINGLE POINT ENERGY -95.742763997447 Magnitude (Debye) : 1.40651 N 1.550220 -2.194391 3.104899 H 2.299659 -1.972447 2.456274 H 1.292789 -1.344931 3.588138 C 0.366463 -2.698709 2.403675 H 0.349547 -2.349478 1.378163 H 0.439126 -3.783483 2.389850 H -0.566571 -2.337154 2.893037 Methylamine-30water-NPT-pos-1_04178 FINAL SINGLE POINT ENERGY -95.741529288899 Magnitude (Debye) : 1.36544 N 1.552351 -2.188990 3.100291 H 2.305311 -1.975310 2.441894 H 1.294715 -1.360408 3.596329 C 0.364069 -2.690855 2.403533 H 0.324861 -2.350409 1.362942 H 0.454863 -3.786925 2.412614 H -0.569728 -2.326878 2.926708 Methylamine-30water-NPT-pos-1_04179 FINAL SINGLE POINT ENERGY -95.740254967920 Magnitude (Debye) : 1.32840 N 1.554772 -2.183762 3.095319 H 2.306333 -1.977579 2.429698 H 1.297423 -1.370810 3.607107 C 0.361230 -2.683068 2.403677 H 0.300745 -2.350152 1.350653 H 0.465940 -3.788050 2.434559 H -0.562258 -2.323053 2.956570 Methylamine-30water-NPT-pos-1_04180 FINAL SINGLE POINT ENERGY -95.739896857672 Magnitude (Debye) : 1.29800 N 1.557495 -2.178803 3.089804 H 2.302085 -1.978840 2.420936 H 1.300880 -1.373955 3.620874 C 0.357947 -2.675520 2.404109 H 0.277776 -2.349494 1.344688 H 0.471319 -3.784191 2.454424 H -0.543924 -2.325855 2.980913 Methylamine-30water-NPT-pos-1_04181 FINAL SINGLE POINT ENERGY -95.740191131084 Magnitude (Debye) : 1.27562 N 1.560384 -2.174067 3.083835 H 2.293756 -1.978297 2.415246 H 1.305823 -1.370839 3.636285 C 0.354378 -2.668384 2.404831 H 0.256557 -2.348747 1.346837 H 0.470499 -3.774302 2.471003 H -0.517135 -2.334240 2.999615 Methylamine-30water-NPT-pos-1_04182 FINAL SINGLE POINT ENERGY -95.740141750666 Magnitude (Debye) : 1.26144 N 1.563202 -2.169431 3.077744 H 2.284091 -1.974928 2.410817 H 1.313439 -1.364717 3.650660 C 0.350824 -2.661813 2.405849 H 0.237581 -2.347670 1.356938 H 0.463611 -3.759207 2.483291 H -0.486699 -2.346059 3.014311 Methylamine-30water-NPT-pos-1_04183 FINAL SINGLE POINT ENERGY -95.739360200882 Magnitude (Debye) : 1.25418 N 1.565702 -2.164808 3.071961 H 2.276452 -1.967801 2.405179 H 1.324713 -1.359178 3.661205 C 0.347689 -2.655920 2.407176 H 0.221095 -2.345477 1.372883 H 0.451406 -3.741507 2.490601 H -0.459116 -2.358384 3.028238 Methylamine-30water-NPT-pos-1_04184 FINAL SINGLE POINT ENERGY -95.738679948495 Magnitude (Debye) : 1.25133 N 1.567753 -2.160206 3.066829 H 2.273296 -1.956501 2.396548 H 1.339955 -1.356623 3.666116 C 0.345365 -2.650740 2.408884 H 0.206994 -2.340934 1.391003 H 0.435129 -3.725076 2.492602 H -0.440801 -2.368248 3.045184 Methylamine-30water-NPT-pos-1_04185 FINAL SINGLE POINT ENERGY -95.739052599461 Magnitude (Debye) : 1.25040 N 1.569418 -2.155731 3.062453 H 2.274859 -1.941492 2.385037 H 1.358639 -1.357563 3.665158 C 0.344033 -2.646202 2.411189 H 0.194834 -2.332602 1.407044 H 0.416261 -3.713998 2.489296 H -0.435365 -2.373734 3.067374 Methylamine-30water-NPT-pos-1_04186 FINAL SINGLE POINT ENERGY -95.740229151503 Magnitude (Debye) : 1.25026 N 1.570942 -2.151561 3.058665 H 2.279115 -1.924112 2.372673 H 1.379507 -1.360565 3.659751 C 0.343535 -2.642147 2.414469 H 0.184022 -2.319296 1.417723 H 0.396215 -3.711008 2.480893 H -0.441826 -2.374655 3.093716 Methylamine-30water-NPT-pos-1_04187 FINAL SINGLE POINT ENERGY -95.741244067204 Magnitude (Debye) : 1.25139 N 1.572631 -2.147916 3.055112 H 2.283012 -1.906171 2.362212 H 1.400859 -1.362789 3.652579 C 0.343439 -2.638412 2.419082 H 0.174151 -2.300630 1.422283 H 0.376159 -3.716120 2.467702 H -0.455555 -2.372212 3.120267 Methylamine-30water-NPT-pos-1_04188 FINAL SINGLE POINT ENERGY -95.741654653703 Magnitude (Debye) : 1.25508 N 1.574738 -2.145001 3.051427 H 2.283944 -1.889391 2.355711 H 1.420992 -1.361223 3.646619 C 0.343223 -2.634905 2.425160 H 0.165242 -2.277319 1.422912 H 0.357046 -3.726452 2.450125 H -0.470867 -2.368084 3.142355 Methylamine-30water-NPT-pos-1_04189 FINAL SINGLE POINT ENERGY -95.741746195275 Magnitude (Debye) : 1.26249 N 1.577382 -2.142922 3.047407 H 2.280683 -1.874978 2.353660 H 1.438647 -1.354398 3.643801 C 0.342430 -2.631608 2.432544 H 0.157696 -2.250973 1.423628 H 0.339721 -3.737421 2.428767 H -0.483038 -2.363759 3.156394 Methylamine-30water-NPT-pos-1_04190 FINAL SINGLE POINT ENERGY -95.741888548995 Magnitude (Debye) : 1.27433 N 1.580541 -2.141638 3.043123 H 2.273676 -1.863397 2.354755 H 1.453196 -1.343508 3.644099 C 0.340756 -2.628533 2.440886 H 0.152021 -2.223562 1.428520 H 0.324974 -3.744445 2.404506 H -0.489198 -2.360245 3.160694 Methylamine-30water-NPT-pos-1_04191 FINAL SINGLE POINT ENERGY -95.742190393946 Magnitude (Debye) : 1.29104 N 1.584083 -2.141001 3.038885 H 2.264803 -1.854351 2.356197 H 1.464513 -1.331948 3.645834 C 0.338087 -2.625683 2.449757 H 0.148570 -2.196883 1.440388 H 0.313489 -3.744243 2.378443 H -0.488584 -2.357988 3.155650 Methylamine-30water-NPT-pos-1_04192 FINAL SINGLE POINT ENERGY -95.742539134607 Magnitude (Debye) : 1.31301 N 1.587836 -2.140853 3.035112 H 2.256580 -1.847022 2.354544 H 1.472707 -1.323659 3.646842 C 0.334530 -2.623042 2.458720 H 0.147387 -2.172184 1.460105 H 0.305772 -3.735495 2.351761 H -0.482616 -2.356836 3.143725 Methylamine-30water-NPT-pos-1_04193 FINAL SINGLE POINT ENERGY -95.742660371885 Magnitude (Debye) : 1.34025 N 1.591688 -2.141103 3.032154 H 2.250883 -1.840605 2.347059 H 1.477945 -1.321551 3.645579 C 0.330414 -2.620573 2.467374 H 0.148156 -2.149940 1.486479 H 0.302093 -3.719021 2.325545 H -0.474801 -2.356058 3.129276 Methylamine-30water-NPT-pos-1_04194 FINAL SINGLE POINT ENERGY -95.742289716435 Magnitude (Debye) : 1.37146 N 1.595659 -2.141735 3.030150 H 2.247769 -1.834892 2.333023 H 1.480389 -1.326601 3.641708 C 0.326241 -2.618222 2.475403 H 0.150218 -2.129748 1.516485 H 0.302456 -3.697627 2.300610 H -0.470056 -2.354543 3.117846 Methylamine-30water-NPT-pos-1_04195 FINAL SINGLE POINT ENERGY -95.741573786397 Magnitude (Debye) : 1.40356 N 1.599900 -2.142800 3.028988 H 2.245321 -1.830452 2.314068 H 1.480175 -1.337588 3.636240 C 0.322521 -2.615887 2.482659 H 0.152652 -2.110412 1.545893 H 0.306596 -3.675553 2.277398 H -0.472875 -2.351381 3.114519 Methylamine-30water-NPT-pos-1_04196 FINAL SINGLE POINT ENERGY -95.740962620878 Magnitude (Debye) : 1.43249 N 1.604597 -2.144410 3.028352 H 2.240675 -1.828244 2.293272 H 1.477421 -1.351413 3.631292 C 0.319549 -2.613386 2.489232 H 0.154435 -2.090381 1.570423 H 0.314009 -3.657363 2.256005 H -0.484766 -2.346688 3.121736 Methylamine-30water-NPT-pos-1_04197 FINAL SINGLE POINT ENERGY -95.740635405366 Magnitude (Debye) : 1.45506 N 1.609867 -2.146697 3.027859 H 2.231405 -1.829009 2.273756 H 1.472291 -1.364135 3.629359 C 0.317270 -2.610473 2.495385 H 0.154667 -2.068572 1.587252 H 0.323999 -3.646344 2.236429 H -0.503021 -2.341961 3.138247 Methylamine-30water-NPT-pos-1_04198 FINAL SINGLE POINT ENERGY -95.740422259544 Magnitude (Debye) : 1.47052 N 1.615677 -2.149735 3.027227 H 2.216465 -1.832838 2.257578 H 1.465192 -1.372706 3.632097 C 0.315383 -2.606943 2.501346 H 0.152796 -2.045182 1.596129 H 0.335729 -3.643117 2.218933 H -0.522163 -2.339493 3.160229 Methylamine-30water-NPT-pos-1_04199 FINAL SINGLE POINT ENERGY -95.739941006061 Magnitude (Debye) : 1.48090 N 1.621834 -2.153470 3.026403 H 2.196534 -1.839019 2.245164 H 1.457018 -1.376517 3.639230 C 0.313539 -2.602720 2.507156 H 0.148683 -2.021884 1.599291 H 0.348265 -3.645448 2.204247 H -0.536532 -2.341410 3.183309 Methylamine-30water-NPT-pos-1_04200 FINAL SINGLE POINT ENERGY -95.739023310481 Magnitude (Debye) : 1.49000 N 1.628003 -2.157718 3.025591 H 2.173828 -1.846146 2.235270 H 1.449198 -1.377497 3.648515 C 0.311498 -2.597885 2.512679 H 0.142500 -2.001200 1.600274 H 0.360621 -3.649426 2.193397 H -0.542043 -2.349042 3.203999 Methylamine-30water-NPT-pos-1_04201 FINAL SINGLE POINT ENERGY -95.738142438875 Magnitude (Debye) : 1.50152 N 1.633794 -2.162255 3.025140 H 2.151417 -1.852494 2.225577 H 1.443411 -1.378710 3.656881 C 0.309178 -2.592633 2.517704 H 0.134560 -1.985564 1.602516 H 0.371850 -3.651120 2.187320 H -0.536847 -2.362750 3.220326 Methylamine-30water-NPT-pos-1_04202 FINAL SINGLE POINT ENERGY -95.737994149242 Magnitude (Debye) : 1.51733 N 1.638873 -2.166892 3.025369 H 2.132181 -1.856634 2.213976 H 1.441148 -1.382685 3.661796 C 0.306674 -2.587231 2.522040 H 0.125169 -1.976571 1.608406 H 0.381161 -3.647815 2.186504 H -0.521447 -2.381974 3.232070 Methylamine-30water-NPT-pos-1_04203 FINAL SINGLE POINT ENERGY -95.738561127823 Magnitude (Debye) : 1.53653 N 1.643055 -2.171497 3.026397 H 2.117810 -1.858094 2.200075 H 1.443346 -1.390368 3.662143 C 0.304239 -2.581979 2.525559 H 0.114508 -1.974567 1.618835 H 0.388023 -3.638632 2.190791 H -0.498596 -2.405393 3.240855 Methylamine-30water-NPT-pos-1_04204 FINAL SINGLE POINT ENERGY -95.739016258056 Magnitude (Debye) : 1.55561 N 1.646326 -2.175985 3.028068 H 2.108531 -1.857602 2.185792 H 1.450223 -1.400786 3.658511 C 0.302257 -2.577177 2.528213 H 0.102556 -1.978516 1.633078 H 0.392239 -3.624688 2.199306 H -0.472880 -2.431181 3.249978 Methylamine-30water-NPT-pos-1_04205 FINAL SINGLE POINT ENERGY -95.738832961523 Magnitude (Debye) : 1.56928 N 1.648776 -2.180313 3.029999 H 2.103662 -1.856728 2.174465 H 1.461295 -1.411276 3.652993 C 0.301149 -2.573061 2.530067 H 0.089023 -1.986107 1.648927 H 0.393975 -3.608928 2.210507 H -0.449555 -2.457407 3.263541 Methylamine-30water-NPT-pos-1_04206 FINAL SINGLE POINT ENERGY -95.738573302809 Magnitude (Debye) : 1.57207 N 1.650512 -2.184458 3.031718 H 2.102436 -1.857202 2.169224 H 1.475618 -1.418359 3.648461 C 0.301206 -2.569757 2.531368 H 0.073369 -1.994209 1.663229 H 0.393707 -3.595509 2.222408 H -0.432514 -2.482496 3.284575 Methylamine-30water-NPT-pos-1_04207 FINAL SINGLE POINT ENERGY -95.739091564394 Magnitude (Debye) : 1.56041 N 1.651582 -2.188366 3.032841 H 2.104557 -1.860333 2.171704 H 1.492215 -1.419275 3.647318 C 0.302447 -2.567282 2.532580 H 0.054985 -1.999771 1.673017 H 0.392049 -3.588577 2.233017 H -0.422467 -2.505436 3.313031 Methylamine-30water-NPT-pos-1_04208 FINAL SINGLE POINT ENERGY -95.740366911563 Magnitude (Debye) : 1.53415 N 1.651942 -2.191890 3.033215 H 2.110409 -1.866682 2.181486 H 1.510464 -1.413602 3.650229 C 0.304604 -2.565614 2.534245 H 0.033607 -2.000985 1.676992 H 0.389536 -3.590554 2.240899 H -0.416990 -2.525602 3.345437 Methylamine-30water-NPT-pos-1_04209 FINAL SINGLE POINT ENERGY -95.741524225288 Magnitude (Debye) : 1.49621 N 1.651484 -2.194793 3.032963 H 2.120990 -1.876007 2.196209 H 1.530126 -1.403697 3.655816 C 0.307259 -2.564766 2.536745 H 0.009747 -1.998028 1.676444 H 0.386468 -3.600880 2.245565 H -0.412336 -2.542482 3.376588 Methylamine-30water-NPT-pos-1_04210 FINAL SINGLE POINT ENERGY -95.741968965761 Magnitude (Debye) : 1.45071 N 1.650092 -2.196828 3.032379 H 2.137570 -1.887514 2.212342 H 1.551022 -1.393558 3.661586 C 0.309980 -2.564819 2.540181 H -0.015229 -1.992786 1.674755 H 0.382950 -3.616192 2.247418 H -0.405277 -2.555615 3.401666 Methylamine-30water-NPT-pos-1_04211 FINAL SINGLE POINT ENERGY -95.742133001650 Magnitude (Debye) : 1.40116 N 1.647734 -2.197835 3.031764 H 2.160972 -1.900380 2.226591 H 1.572723 -1.387043 3.665257 C 0.312420 -2.565891 2.544423 H -0.039465 -1.987819 1.675904 H 0.379031 -3.631847 2.247367 H -0.394034 -2.564658 3.417568 Methylamine-30water-NPT-pos-1_04212 FINAL SINGLE POINT ENERGY -95.742689922171 Magnitude (Debye) : 1.34978 N 1.644537 -2.197785 3.031263 H 2.190664 -1.914346 2.237472 H 1.594458 -1.386554 3.665667 C 0.314369 -2.568085 2.549232 H -0.061169 -1.985329 1.683033 H 0.374831 -3.643618 2.246408 H -0.378525 -2.569485 3.423446 Methylamine-30water-NPT-pos-1_04213 FINAL SINGLE POINT ENERGY -95.743571947395 Magnitude (Debye) : 1.29748 N 1.640813 -2.196782 3.030789 H 2.224252 -1.929909 2.245911 H 1.615212 -1.392414 3.663124 C 0.315780 -2.571451 2.554324 H -0.079040 -1.986527 1.697629 H 0.370565 -3.648809 2.245330 H -0.360330 -2.570221 3.420853 Methylamine-30water-NPT-pos-1_04214 FINAL SINGLE POINT ENERGY -95.744044881011 Magnitude (Debye) : 1.24426 N 1.636995 -2.195064 3.030074 H 2.257955 -1.947930 2.254365 H 1.633912 -1.402839 3.659354 C 0.316775 -2.575955 2.559409 H -0.092532 -1.991382 1.719251 H 0.366522 -3.646700 2.244573 H -0.342482 -2.567235 3.413589 Methylamine-30water-NPT-pos-1_04215 FINAL SINGLE POINT ENERGY -95.743671473650 Magnitude (Debye) : 1.18969 N 1.633525 -2.192957 3.028783 H 2.287803 -1.969037 2.265229 H 1.649641 -1.414515 3.657047 C 0.317607 -2.581475 2.564230 H -0.101958 -1.998587 1.745584 H 0.363021 -3.638604 2.244161 H -0.328869 -2.561076 3.406974 Methylamine-30water-NPT-pos-1_04216 FINAL SINGLE POINT ENERGY -95.742943522423 Magnitude (Debye) : 1.13318 N 1.630740 -2.190805 3.026661 H 2.310869 -1.993226 2.279604 H 1.661781 -1.423911 3.658877 C 0.318559 -2.587804 2.568668 H -0.108447 -2.005776 1.772840 H 0.360349 -3.627639 2.243727 H -0.322952 -2.552412 3.406132 Methylamine-30water-NPT-pos-1_04217 FINAL SINGLE POINT ENERGY -95.742529806142 Magnitude (Debye) : 1.07414 N 1.628812 -2.188848 3.023671 H 2.326081 -2.019755 2.296754 H 1.670017 -1.429022 3.666162 C 0.319784 -2.594654 2.572860 H -0.113611 -2.010123 1.796684 H 0.358698 -3.618091 2.242634 H -0.326066 -2.542041 3.413625 Methylamine-30water-NPT-pos-1_04218 FINAL SINGLE POINT ENERGY -95.742344304032 Magnitude (Debye) : 1.01263 N 1.627734 -2.187160 3.020063 H 2.334531 -2.047263 2.314147 H 1.674239 -1.430437 3.677952 C 0.321195 -2.601676 2.577174 H -0.118859 -2.009410 1.813676 H 0.358105 -3.614191 2.240278 H -0.336536 -2.530994 3.428119 Methylamine-30water-NPT-pos-1_04219 FINAL SINGLE POINT ENERGY -95.741913735728 Magnitude (Debye) : 0.95031 N 1.627346 -2.185691 3.016317 H 2.339147 -2.074083 2.328055 H 1.674518 -1.430775 3.691405 C 0.322475 -2.608507 2.581994 H -0.124583 -2.003173 1.822654 H 0.358414 -3.618452 2.236523 H -0.350514 -2.520551 3.445371 Methylamine-30water-NPT-pos-1_04220 FINAL SINGLE POINT ENERGY -95.741176153908 Magnitude (Debye) : 0.89096 N 1.627422 -2.184365 3.012970 H 2.343440 -2.098649 2.334852 H 1.671179 -1.433048 3.703133 C 0.323204 -2.614869 2.587497 H -0.129870 -1.993107 1.825036 H 0.359303 -3.630458 2.232055 H -0.363719 -2.512057 3.460490 Methylamine-30water-NPT-pos-1_04221 FINAL SINGLE POINT ENERGY -95.740471217941 Magnitude (Debye) : 0.83940 N 1.627807 -2.183167 3.010394 H 2.349535 -2.119807 2.332734 H 1.664864 -1.439163 3.710549 C 0.323007 -2.620633 2.593595 H -0.132990 -1.982347 1.823843 H 0.360363 -3.647063 2.228339 H -0.372799 -2.506667 3.469726 Methylamine-30water-NPT-pos-1_04222 FINAL SINGLE POINT ENERGY -95.739986483897 Magnitude (Debye) : 0.79984 N 1.628520 -2.182185 3.008666 H 2.356786 -2.136845 2.322776 H 1.656477 -1.449161 3.712654 C 0.321665 -2.625817 2.600024 H -0.132230 -1.974234 1.822273 H 0.361191 -3.663865 2.227159 H -0.375969 -2.505148 3.471294 Methylamine-30water-NPT-pos-1_04223 FINAL SINGLE POINT ENERGY -95.739637345790 Magnitude (Debye) : 0.77555 N 1.629716 -2.181609 3.007578 H 2.362270 -2.149289 2.308313 H 1.647046 -1.461108 3.710245 C 0.319171 -2.630523 2.606441 H -0.126529 -1.971311 1.822672 H 0.361466 -3.676861 2.230045 H -0.373206 -2.507766 3.465598 Methylamine-30water-NPT-pos-1_04224 FINAL SINGLE POINT ENERGY -95.739316760578 Magnitude (Debye) : 0.76995 N 1.631559 -2.181699 3.006775 H 2.362618 -2.156758 2.293211 H 1.637545 -1.471595 3.705538 C 0.315738 -2.634870 2.612481 H -0.115756 -1.974792 1.826043 H 0.360991 -3.683542 2.237862 H -0.366249 -2.514238 3.455196 Methylamine-30water-NPT-pos-1_04225 FINAL SINGLE POINT ENERGY -95.739047589746 Magnitude (Debye) : 0.78619 N 1.634117 -2.182698 3.005928 H 2.355673 -2.158943 2.280301 H 1.628745 -1.476926 3.701086 C 0.311781 -2.638967 2.617805 H -0.100762 -1.984392 1.831905 H 0.359718 -3.683385 2.250609 H -0.358354 -2.523750 3.444445 Methylamine-30water-NPT-pos-1_04226 FINAL SINGLE POINT ENERGY -95.738919388074 Magnitude (Debye) : 0.82455 N 1.637315 -2.184730 3.004917 H 2.341270 -2.155616 2.270552 H 1.621162 -1.474752 3.698224 C 0.307831 -2.642878 2.622179 H -0.083273 -1.998394 1.838368 H 0.357762 -3.677964 2.267402 H -0.353497 -2.535108 3.438473 Methylamine-30water-NPT-pos-1_04227 FINAL SINGLE POINT ENERGY -95.738915918907 Magnitude (Debye) : 0.88086 N 1.640928 -2.187736 3.003921 H 2.321284 -2.146632 2.262866 H 1.615130 -1.465242 3.696020 C 0.304382 -2.646595 2.625603 H -0.065616 -2.014005 1.842529 H 0.355392 -3.670743 2.286620 H -0.354799 -2.547043 3.441186 Methylamine-30water-NPT-pos-1_04228 FINAL SINGLE POINT ENERGY -95.739015818521 Magnitude (Debye) : 0.94837 N 1.644631 -2.191500 3.003363 H 2.299006 -2.131900 2.254500 H 1.610879 -1.450810 3.691740 C 0.301718 -2.650022 2.628396 H -0.050207 -2.028158 1.841365 H 0.352967 -3.666314 2.306280 H -0.362854 -2.558518 3.453147 Methylamine-30water-NPT-pos-1_04229 FINAL SINGLE POINT ENERGY -95.739489445497 Magnitude (Debye) : 1.02119 N 1.648094 -2.195767 3.003708 H 2.277772 -2.111405 2.242358 H 1.608531 -1.434730 3.682408 C 0.299842 -2.653007 2.631093 H -0.038852 -2.038704 1.833098 H 0.350816 -3.668853 2.324644 H -0.375397 -2.568812 3.471138 Methylamine-30water-NPT-pos-1_04230 FINAL SINGLE POINT ENERGY -95.740556478997 Magnitude (Debye) : 1.09635 N 1.651117 -2.200320 3.005214 H 2.259209 -2.085403 2.224963 H 1.608017 -1.419712 3.666225 C 0.298555 -2.655443 2.634159 H -0.032205 -2.045387 1.818348 H 0.349106 -3.680166 2.340826 H -0.388645 -2.577398 3.489887 Methylamine-30water-NPT-pos-1_04231 FINAL SINGLE POINT ENERGY -95.741685969078 Magnitude (Debye) : 1.17340 N 1.653700 -2.205014 3.007778 H 2.242356 -2.054779 2.203808 H 1.609006 -1.407075 3.643233 C 0.297603 -2.657365 2.637791 H -0.029766 -2.049835 1.800152 H 0.347777 -3.698626 2.355004 H -0.399013 -2.583816 3.504347 Methylamine-30water-NPT-pos-1_04232 FINAL SINGLE POINT ENERGY -95.742198263162 Magnitude (Debye) : 1.25283 N 1.655984 -2.209757 3.010970 H 2.224514 -2.021264 2.182756 H 1.610893 -1.396518 3.615266 C 0.296794 -2.658959 2.641912 H -0.030361 -2.054586 1.782775 H 0.346622 -3.719940 2.368063 H -0.404156 -2.587648 3.511153 Methylamine-30water-NPT-pos-1_04233 FINAL SINGLE POINT ENERGY -95.742167628816 Magnitude (Debye) : 1.33476 N 1.658126 -2.214480 3.014203 H 2.202973 -1.987217 2.166020 H 1.612857 -1.386464 3.585398 C 0.296054 -2.660490 2.646276 H -0.032703 -2.061929 1.770205 H 0.345411 -3.739064 2.380996 H -0.403355 -2.588515 3.509186 Methylamine-30water-NPT-pos-1_04234 FINAL SINGLE POINT ENERGY -95.742142317172 Magnitude (Debye) : 1.41801 N 1.660211 -2.219097 3.016938 H 2.176307 -1.955136 2.156355 H 1.613993 -1.374987 3.557001 C 0.295439 -2.662212 2.650577 H -0.035754 -2.073189 1.765098 H 0.343987 -3.751906 2.394479 H -0.397564 -2.586075 3.499657 Methylamine-30water-NPT-pos-1_04235 FINAL SINGLE POINT ENERGY -95.742284955814 Magnitude (Debye) : 1.49975 N 1.662224 -2.223458 3.018828 H 2.144848 -1.927112 2.154156 H 1.613471 -1.361143 3.532752 C 0.295125 -2.664319 2.654511 H -0.038890 -2.088452 1.768259 H 0.342307 -3.756264 2.408711 H -0.389273 -2.580003 3.485898 Methylamine-30water-NPT-pos-1_04236 FINAL SINGLE POINT ENERGY -95.742172561178 Magnitude (Debye) : 1.57566 N 1.664055 -2.227325 3.019792 H 2.110589 -1.904418 2.157337 H 1.610705 -1.345921 3.514076 C 0.295370 -2.666931 2.657851 H -0.041966 -2.106570 1.778489 H 0.340430 -3.752198 2.423438 H -0.382006 -2.569984 3.472687 Methylamine-30water-NPT-pos-1_04237 FINAL SINGLE POINT ENERGY -95.741449268490 Magnitude (Debye) : 1.64061 N 1.665537 -2.230418 3.019983 H 2.076694 -1.887315 2.161849 H 1.605456 -1.332060 3.501312 C 0.296427 -2.670075 2.660552 H -0.045332 -2.125325 1.792736 H 0.338484 -3.742075 2.438053 H -0.379183 -2.555806 3.464776 Methylamine-30water-NPT-pos-1_04238 FINAL SINGLE POINT ENERGY -95.740402103310 Magnitude (Debye) : 1.68956 N 1.666502 -2.232498 3.019678 H 2.046627 -1.875208 2.162941 H 1.597875 -1.322868 3.494279 C 0.298413 -2.673663 2.662867 H -0.049727 -2.141860 1.806736 H 0.336594 -3.730270 2.451771 H -0.382487 -2.537598 3.464862 Methylamine-30water-NPT-pos-1_04239 FINAL SINGLE POINT ENERGY -95.739719268326 Magnitude (Debye) : 1.71850 N 1.666835 -2.233425 3.019104 H 2.023093 -1.867266 2.157134 H 1.588452 -1.320914 3.492735 C 0.301211 -2.677477 2.665319 H -0.055924 -2.153499 1.816355 H 0.334808 -3.722209 2.463860 H -0.390829 -2.516128 3.472305 Methylamine-30water-NPT-pos-1_04240 FINAL SINGLE POINT ENERGY -95.739816029600 Magnitude (Debye) : 1.72563 N 1.666528 -2.233155 3.018295 H 2.007295 -1.863183 2.144018 H 1.577906 -1.327173 3.496577 C 0.304486 -2.681215 2.668474 H -0.064128 -2.158841 1.819346 H 0.333017 -3.722493 2.473944 H -0.400900 -2.492865 3.483771 Methylamine-30water-NPT-pos-1_04241 FINAL SINGLE POINT ENERGY -95.740313274640 Magnitude (Debye) : 1.71219 N 1.665662 -2.231739 3.017067 H 1.998938 -1.863374 2.126505 H 1.567033 -1.340736 3.505887 C 0.307782 -2.684618 2.672662 H -0.073504 -2.158439 1.816407 H 0.330950 -3.732707 2.482247 H -0.408782 -2.469696 3.495109 Methylamine-30water-NPT-pos-1_04242 FINAL SINGLE POINT ENERGY -95.740520694817 Magnitude (Debye) : 1.68222 N 1.664369 -2.229334 3.015109 H 1.996867 -1.868444 2.109323 H 1.556567 -1.359059 3.520871 C 0.310650 -2.687592 2.677868 H -0.082321 -2.154500 1.810637 H 0.328255 -3.750488 2.489577 H -0.411346 -2.448489 3.502978 Methylamine-30water-NPT-pos-1_04243 FINAL SINGLE POINT ENERGY -95.740291299295 Magnitude (Debye) : 1.64114 N 1.662774 -2.226188 3.012140 H 1.999749 -1.878477 2.096990 H 1.547136 -1.378798 3.541614 C 0.312739 -2.690202 2.683815 H -0.088607 -2.149876 1.805889 H 0.324640 -3.770729 2.497013 H -0.406944 -2.430737 3.505644 Methylamine-30water-NPT-pos-1_04244 FINAL SINGLE POINT ENERGY -95.740070102638 Magnitude (Debye) : 1.59385 N 1.660968 -2.222577 3.008049 H 2.006539 -1.892644 2.092335 H 1.539337 -1.397117 3.567576 C 0.313860 -2.692594 2.690104 H -0.090824 -2.147099 1.805251 H 0.319968 -3.787861 2.505497 H -0.395603 -2.417327 3.503212 Methylamine-30water-NPT-pos-1_04245 FINAL SINGLE POINT ENERGY -95.740053131747 Magnitude (Debye) : 1.54347 N 1.658982 -2.218723 3.002988 H 2.016752 -1.909156 2.095776 H 1.533886 -1.412841 3.597018 C 0.314014 -2.694906 2.696318 H -0.088282 -2.147822 1.810229 H 0.314269 -3.797677 2.515592 H -0.378993 -2.408419 3.497593 Methylamine-30water-NPT-pos-1_04246 FINAL SINGLE POINT ENERGY -95.739841426334 Magnitude (Debye) : 1.49087 N 1.656786 -2.214776 2.997394 H 2.030599 -1.925504 2.105227 H 1.531652 -1.426623 3.626941 C 0.313387 -2.697239 2.702091 H -0.081291 -2.152596 1.820501 H 0.307713 -3.798263 2.527413 H -0.360182 -2.403404 3.492239 Methylamine-30water-NPT-pos-1_04247 FINAL SINGLE POINT ENERGY -95.739177678114 Magnitude (Debye) : 1.43516 N 1.654313 -2.210843 2.991889 H 2.048891 -1.938955 2.116812 H 1.533516 -1.440030 3.653789 C 0.312307 -2.699628 2.707167 H -0.071159 -2.160826 1.834014 H 0.300573 -3.790308 2.540670 H -0.342972 -2.401066 3.491405 Methylamine-30water-NPT-pos-1_04248 FINAL SINGLE POINT ENERGY -95.738453569996 Magnitude (Debye) : 1.37473 N 1.651515 -2.207037 2.987084 H 2.072473 -1.947314 2.126603 H 1.540115 -1.454333 3.674539 C 0.311130 -2.702010 2.711489 H -0.060026 -2.170891 1.847395 H 0.293179 -3.777032 2.554756 H -0.330656 -2.400063 3.498694 Methylamine-30water-NPT-pos-1_04249 FINAL SINGLE POINT ENERGY -95.738165911428 Magnitude (Debye) : 1.30907 N 1.648447 -2.203485 2.983347 H 2.101194 -1.949688 2.132882 H 1.551644 -1.469690 3.687627 C 0.310105 -2.704171 2.715270 H -0.050462 -2.180574 1.856806 H 0.285864 -3.763617 2.568879 H -0.324605 -2.399602 3.515289 Methylamine-30water-NPT-pos-1_04250 FINAL SINGLE POINT ENERGY -95.738268455573 Magnitude (Debye) : 1.24035 N 1.645316 -2.200326 2.980684 H 2.133143 -1.946739 2.137186 H 1.567773 -1.484855 3.693415 C 0.309276 -2.705754 2.718920 H -0.044801 -2.187878 1.859312 H 0.278921 -3.755766 2.582266 H -0.323732 -2.399791 3.539136 Methylamine-30water-NPT-pos-1_04251 FINAL SINGLE POINT ENERGY -95.738520107374 Magnitude (Debye) : 1.17391 N 1.642438 -2.197714 2.978815 H 2.164968 -1.940244 2.143044 H 1.587721 -1.497418 3.694096 C 0.308507 -2.706387 2.722835 H -0.044420 -2.191969 1.854279 H 0.272619 -3.757354 2.594397 H -0.325327 -2.401365 3.565849 Methylamine-30water-NPT-pos-1_04252 FINAL SINGLE POINT ENERGY -95.738777062730 Magnitude (Debye) : 1.11679 N 1.640133 -2.195804 2.977374 H 2.193070 -1.932313 2.153695 H 1.610447 -1.504612 3.692887 C 0.307557 -2.705867 2.727186 H -0.049392 -2.193563 1.843855 H 0.267268 -3.768360 2.605159 H -0.326448 -2.405091 3.590533 Methylamine-30water-NPT-pos-1_04253 FINAL SINGLE POINT ENERGY -95.738977293107 Magnitude (Debye) : 1.07520 N 1.638633 -2.194689 2.976120 H 2.214768 -1.924755 2.170447 H 1.634831 -1.504622 3.692551 C 0.306185 -2.704241 2.731890 H -0.058724 -2.194446 1.832083 H 0.263258 -3.784842 2.614748 H -0.324925 -2.411342 3.609284 Methylamine-30water-NPT-pos-1_04254 FINAL SINGLE POINT ENERGY -95.739056146118 Magnitude (Debye) : 1.05171 N 1.638039 -2.194334 2.975078 H 2.228994 -1.918693 2.192091 H 1.659704 -1.497760 3.693979 C 0.304231 -2.701748 2.736701 H -0.070924 -2.196549 1.823314 H 0.261013 -3.800976 2.623436 H -0.319811 -2.419932 3.619979 Methylamine-30water-NPT-pos-1_04255 FINAL SINGLE POINT ENERGY -95.738915755529 Magnitude (Debye) : 1.04410 N 1.638330 -2.194581 2.974555 H 2.236520 -1.914410 2.215082 H 1.683737 -1.486541 3.695969 C 0.301672 -2.698697 2.741329 H -0.084533 -2.201197 1.820892 H 0.260883 -3.811431 2.631374 H -0.311485 -2.430114 3.622578 Methylamine-30water-NPT-pos-1_04256 FINAL SINGLE POINT ENERGY -95.738634520714 Magnitude (Debye) : 1.04744 N 1.639384 -2.195225 2.975009 H 2.239626 -1.911442 2.234351 H 1.705437 -1.474535 3.696343 C 0.298642 -2.695387 2.745502 H -0.098477 -2.208756 1.826448 H 0.263074 -3.812835 2.638532 H -0.301599 -2.440650 3.619139 Methylamine-30water-NPT-pos-1_04257 FINAL SINGLE POINT ENERGY -95.738593908536 Magnitude (Debye) : 1.05768 N 1.641050 -2.196087 2.976845 H 2.240981 -1.909034 2.244930 H 1.723331 -1.464887 3.693346 C 0.295429 -2.692061 2.749012 H -0.112264 -2.218540 1.839645 H 0.267617 -3.804333 2.644711 H -0.292787 -2.449981 3.613488 Methylamine-30water-NPT-pos-1_04258 FINAL SINGLE POINT ENERGY -95.739102288214 Magnitude (Debye) : 1.07322 N 1.643247 -2.197039 2.980216 H 2.241952 -1.906884 2.244049 H 1.736255 -1.459299 3.686491 C 0.292408 -2.688865 2.751779 H -0.126068 -2.228893 1.858239 H 0.274375 -3.787670 2.649591 H -0.287962 -2.456553 3.610234 Methylamine-30water-NPT-pos-1_04259 FINAL SINGLE POINT ENERGY -95.739892383628 Magnitude (Debye) : 1.09397 N 1.646023 -2.198009 2.984927 H 2.241531 -1.905650 2.232444 H 1.743582 -1.457608 3.676766 C 0.289944 -2.685801 2.753940 H -0.140656 -2.237441 1.878519 H 0.283059 -3.766927 2.652775 H -0.289154 -2.459310 3.613025 Methylamine-30water-NPT-pos-1_04260 FINAL SINGLE POINT ENERGY -95.740515910994 Magnitude (Debye) : 1.11987 N 1.649501 -2.198990 2.990490 H 2.236962 -1.906674 2.213759 H 1.745322 -1.457857 3.666372 C 0.288259 -2.682699 2.755884 H -0.157029 -2.241628 1.896339 H 0.293252 -3.747705 2.653849 H -0.296425 -2.458133 3.622807 Methylamine-30water-NPT-pos-1_04261 FINAL SINGLE POINT ENERGY -95.741072874860 Magnitude (Debye) : 1.15026 N 1.653767 -2.200057 2.996304 H 2.225429 -1.911213 2.192679 H 1.742045 -1.456942 3.658031 C 0.287369 -2.679267 2.758139 H -0.175714 -2.239557 1.908698 H 0.304424 -3.735438 2.652477 H -0.307725 -2.453889 3.637462 Methylamine-30water-NPT-pos-1_04262 FINAL SINGLE POINT ENERGY -95.741962132410 Magnitude (Debye) : 1.18425 N 1.658794 -2.201319 3.001855 H 2.205423 -1.919807 2.173202 H 1.734640 -1.451926 3.653824 C 0.287095 -2.675245 2.761135 H -0.196011 -2.230760 1.915096 H 0.315921 -3.733047 2.648533 H -0.319832 -2.448065 3.653100 Methylamine-30water-NPT-pos-1_04263 FINAL SINGLE POINT ENERGY -95.742941175586 Magnitude (Debye) : 1.22151 N 1.664425 -2.202832 3.006877 H 2.177281 -1.932041 2.157621 H 1.724052 -1.441600 3.653967 C 0.287153 -2.670564 2.765045 H -0.215815 -2.216348 1.917614 H 0.326920 -3.739387 2.642219 H -0.329576 -2.442266 3.665839 Methylamine-30water-NPT-pos-1_04264 FINAL SINGLE POINT ENERGY -95.743242659318 Magnitude (Debye) : 1.26254 N 1.670400 -2.204539 3.011411 H 2.143092 -1.946607 2.146127 H 1.711203 -1.427208 3.656455 C 0.287263 -2.665380 2.769805 H -0.232242 -2.198414 1.919656 H 0.336465 -3.749889 2.634059 H -0.334681 -2.437845 3.673050 Methylamine-30water-NPT-pos-1_04265 FINAL SINGLE POINT ENERGY -95.742617745652 Magnitude (Debye) : 1.30822 N 1.676382 -2.206316 3.015736 H 2.106184 -1.961575 2.136959 H 1.697088 -1.411692 3.657973 C 0.287242 -2.659983 2.775208 H -0.242576 -2.179185 1.924398 H 0.343588 -3.758804 2.624744 H -0.334161 -2.435690 3.673913 Methylamine-30water-NPT-pos-1_04266 FINAL SINGLE POINT ENERGY -95.741651051023 Magnitude (Debye) : 1.35902 N 1.682021 -2.208035 3.020204 H 2.070222 -1.974875 2.127327 H 1.682829 -1.398129 3.655349 C 0.287052 -2.654678 2.780995 H -0.244984 -2.160389 1.933801 H 0.347490 -3.761335 2.614949 H -0.328452 -2.436137 3.669578 Methylamine-30water-NPT-pos-1_04267 FINAL SINGLE POINT ENERGY -95.741043872251 Magnitude (Debye) : 1.41431 N 1.687030 -2.209622 3.025040 H 2.038168 -1.984901 2.115117 H 1.669576 -1.388431 3.646663 C 0.286814 -2.649722 2.786900 H -0.238860 -2.142921 1.948232 H 0.347660 -3.754811 2.605172 H -0.319335 -2.438968 3.663035 Methylamine-30water-NPT-pos-1_04268 FINAL SINGLE POINT ENERGY -95.740832222953 Magnitude (Debye) : 1.47205 N 1.691250 -2.211065 3.030201 H 2.011611 -1.990977 2.100523 H 1.658338 -1.382692 3.631711 C 0.286777 -2.645279 2.792698 H -0.224880 -2.126704 1.966497 H 0.343937 -3.739083 2.595631 H -0.309569 -2.443521 3.658574 Methylamine-30water-NPT-pos-1_04269 FINAL SINGLE POINT ENERGY -95.740576536111 Magnitude (Debye) : 1.52857 N 1.694641 -2.212425 3.035367 H 1.990922 -1.993388 2.086226 H 1.649828 -1.379131 3.611964 C 0.287240 -2.641390 2.798276 H -0.204856 -2.110709 1.986139 H 0.336513 -3.716535 2.586178 H -0.302034 -2.448972 3.660534 Methylamine-30water-NPT-pos-1_04270 FINAL SINGLE POINT ENERGY -95.740114747386 Magnitude (Debye) : 1.57870 N 1.697247 -2.213822 3.040078 H 1.975921 -1.993037 2.075958 H 1.644401 -1.374622 3.590066 C 0.288430 -2.637932 2.803725 H -0.181370 -2.093195 2.004063 H 0.325872 -3.691727 2.576255 H -0.298511 -2.454740 3.671490 Methylamine-30water-NPT-pos-1_04271 FINAL SINGLE POINT ENERGY -95.739811560139 Magnitude (Debye) : 1.61715 N 1.699139 -2.215392 3.043937 H 1.966440 -1.991044 2.072668 H 1.642105 -1.365967 3.568853 C 0.290401 -2.634626 2.809362 H -0.157127 -2.072315 2.017558 H 0.312652 -3.670365 2.564984 H -0.298803 -2.460739 3.690870 Methylamine-30water-NPT-pos-1_04272 FINAL SINGLE POINT ENERGY -95.740072333766 Magnitude (Debye) : 1.64056 N 1.700390 -2.217182 3.046774 H 1.962573 -1.988463 2.077355 H 1.642836 -1.351648 3.550219 C 0.293006 -2.631121 2.815581 H -0.134219 -2.047032 2.025479 H 0.297478 -3.657297 2.551509 H -0.300935 -2.467282 3.715191 Methylamine-30water-NPT-pos-1_04273 FINAL SINGLE POINT ENERGY -95.740614770832 Magnitude (Debye) : 1.64894 N 1.701056 -2.219096 3.048710 H 1.964714 -1.986113 2.088718 H 1.646482 -1.332977 3.534528 C 0.295961 -2.627167 2.822628 H -0.113692 -2.017868 2.028900 H 0.280902 -3.654149 2.535580 H -0.302237 -2.474748 3.739686 Methylamine-30water-NPT-pos-1_04274 FINAL SINGLE POINT ENERGY -95.740629857972 Magnitude (Debye) : 1.64515 N 1.701185 -2.220921 3.050099 H 1.973460 -1.984531 2.103521 H 1.652909 -1.313620 3.521050 C 0.298946 -2.622728 2.830466 H -0.095724 -1.986894 2.030695 H 0.263513 -3.658375 2.517963 H -0.300415 -2.483297 3.760065 Methylamine-30water-NPT-pos-1_04275 FINAL SINGLE POINT ENERGY -95.739932437004 Magnitude (Debye) : 1.63327 N 1.700836 -2.222432 3.051382 H 1.989357 -1.984080 2.117655 H 1.661859 -1.297881 3.508895 C 0.301684 -2.617942 2.838795 H -0.080173 -1.956964 2.034345 H 0.246094 -3.664674 2.500282 H -0.294181 -2.492770 3.773626 Methylamine-30water-NPT-pos-1_04276 FINAL SINGLE POINT ENERGY -95.739187725002 Magnitude (Debye) : 1.61686 N 1.700115 -2.223471 3.052909 H 2.012458 -1.985236 2.127825 H 1.672871 -1.289001 3.497714 C 0.304005 -2.613012 2.847171 H -0.067062 -1.930758 2.042763 H 0.229611 -3.667457 2.484422 H -0.283473 -2.502703 3.779735 Methylamine-30water-NPT-pos-1_04277 FINAL SINGLE POINT ENERGY -95.738982119876 Magnitude (Debye) : 1.59801 N 1.699204 -2.223981 3.054801 H 2.041802 -1.988887 2.133123 H 1.685302 -1.288174 3.487938 C 0.305870 -2.608106 2.855099 H -0.056794 -1.910076 2.057604 H 0.215065 -3.662683 2.471938 H -0.269446 -2.512414 3.779921 Methylamine-30water-NPT-pos-1_04278 FINAL SINGLE POINT ENERGY -95.739201399334 Magnitude (Debye) : 1.57696 N 1.698373 -2.224012 3.056935 H 2.075207 -1.996320 2.135328 H 1.698426 -1.294274 3.480707 C 0.307371 -2.603323 2.862111 H -0.050164 -1.895465 2.079017 H 0.203319 -3.648651 2.463682 H -0.254255 -2.521133 3.777604 Methylamine-30water-NPT-pos-1_04279 FINAL SINGLE POINT ENERGY -95.739487476726 Magnitude (Debye) : 1.55249 N 1.697938 -2.223734 3.059035 H 2.109649 -2.008809 2.137724 H 1.711581 -1.304188 3.477628 C 0.308691 -2.598676 2.867858 H -0.048283 -1.886083 2.105682 H 0.194949 -3.626180 2.459603 H -0.240508 -2.528166 3.777268 Methylamine-30water-NPT-pos-1_04280 FINAL SINGLE POINT ENERGY -95.739828005784 Magnitude (Debye) : 1.52251 N 1.698193 -2.223392 3.060825 H 2.142027 -2.027117 2.143416 H 1.724317 -1.313858 3.480310 C 0.310032 -2.594084 2.872223 H -0.052445 -1.879796 2.135074 H 0.190127 -3.598505 2.458670 H -0.230314 -2.533082 3.782887 Methylamine-30water-NPT-pos-1_04281 FINAL SINGLE POINT ENERGY -95.740459544270 Magnitude (Debye) : 1.48459 N 1.699345 -2.223219 3.062154 H 2.169950 -2.051205 2.154141 H 1.736446 -1.320027 3.489661 C 0.311522 -2.589353 2.875429 H -0.063905 -1.873639 2.164061 H 0.188564 -3.570815 2.458962 H -0.224275 -2.535834 3.796112 Methylamine-30water-NPT-pos-1_04282 FINAL SINGLE POINT ENERGY -95.741475514486 Magnitude (Debye) : 1.43662 N 1.701477 -2.223324 3.063090 H 2.192272 -2.080201 2.169737 H 1.747996 -1.321915 3.505194 C 0.313163 -2.584206 2.877993 H -0.083470 -1.864783 2.189897 H 0.189590 -3.549050 2.458105 H -0.221165 -2.536768 3.815472 Methylamine-30water-NPT-pos-1_04283 FINAL SINGLE POINT ENERGY -95.742693598712 Magnitude (Debye) : 1.37798 N 1.704529 -2.223661 3.063924 H 2.209346 -2.112592 2.188109 H 1.759108 -1.321546 3.524889 C 0.314830 -2.578370 2.880497 H -0.110918 -1.851803 2.211302 H 0.192423 -3.537683 2.454191 H -0.218605 -2.536494 3.837248 Methylamine-30water-NPT-pos-1_04284 FINAL SINGLE POINT ENERGY -95.743644467550 Magnitude (Debye) : 1.31077 N 1.708312 -2.224104 3.065095 H 2.222876 -2.146558 2.205722 H 1.770002 -1.322410 3.545824 C 0.316293 -2.571714 2.883316 H -0.144584 -1.835452 2.228915 H 0.196520 -3.537428 2.446805 H -0.214143 -2.535734 3.857217 Methylamine-30water-NPT-pos-1_04285 FINAL SINGLE POINT ENERGY -95.743949863033 Magnitude (Debye) : 1.24002 N 1.712560 -2.224541 3.067034 H 2.235178 -2.180391 2.218820 H 1.780994 -1.327596 3.565147 C 0.317281 -2.564321 2.886515 H -0.181481 -1.818280 2.244732 H 0.201704 -3.544783 2.437314 H -0.206055 -2.535180 3.872086 Methylamine-30water-NPT-pos-1_04286 FINAL SINGLE POINT ENERGY -95.743704909458 Magnitude (Debye) : 1.17236 N 1.717023 -2.224937 3.069979 H 2.247934 -2.212780 2.225229 H 1.792509 -1.338477 3.580863 C 0.317568 -2.556434 2.889922 H -0.217982 -1.803424 2.260997 H 0.207975 -3.553907 2.428106 H -0.193692 -2.535410 3.880256 Methylamine-30water-NPT-pos-1_04287 FINAL SINGLE POINT ENERGY -95.743208593102 Magnitude (Debye) : 1.11388 N 1.721552 -2.225378 3.073849 H 2.261147 -2.242766 2.225658 H 1.805065 -1.354172 3.592268 C 0.317049 -2.548338 2.893261 H -0.250639 -1.793429 2.279307 H 0.215250 -3.559110 2.421506 H -0.177527 -2.536854 3.882080 Methylamine-30water-NPT-pos-1_04288 FINAL SINGLE POINT ENERGY -95.742583633151 Magnitude (Debye) : 1.06892 N 1.726105 -2.226072 3.078286 H 2.273222 -2.269514 2.223313 H 1.819246 -1.371695 3.600024 C 0.315775 -2.540286 2.896249 H -0.276810 -1.789552 2.300200 H 0.223231 -3.556450 2.419041 H -0.159019 -2.539812 3.879785 Methylamine-30water-NPT-pos-1_04289 FINAL SINGLE POINT ENERGY -95.742033944694 Magnitude (Debye) : 1.03997 N 1.730680 -2.227305 3.082805 H 2.282048 -2.292199 2.222121 H 1.835649 -1.386831 3.605780 C 0.313949 -2.532463 2.898668 H -0.295049 -1.791506 2.323095 H 0.231407 -3.544378 2.421127 H -0.140301 -2.544491 3.877013 Methylamine-30water-NPT-pos-1_04290 FINAL SINGLE POINT ENERGY -95.741850535117 Magnitude (Debye) : 1.02744 N 1.735256 -2.229320 3.087000 H 2.286163 -2.310121 2.224946 H 1.854717 -1.395818 3.611210 C 0.311890 -2.524976 2.900443 H -0.305301 -1.797439 2.346414 H 0.239111 -3.523889 2.426994 H -0.123608 -2.551024 3.877764 Methylamine-30water-NPT-pos-1_04291 FINAL SINGLE POINT ENERGY -95.741877551632 Magnitude (Debye) : 1.02920 N 1.739769 -2.232187 3.090715 H 2.285417 -2.322889 2.232575 H 1.876459 -1.397258 3.616810 C 0.309961 -2.517845 2.901759 H -0.308915 -1.804134 2.367845 H 0.245605 -3.498439 2.434734 H -0.110567 -2.559436 3.884819 Methylamine-30water-NPT-pos-1_04292 FINAL SINGLE POINT ENERGY -95.741532089918 Magnitude (Debye) : 1.04104 N 1.744122 -2.235746 3.094108 H 2.281120 -2.330541 2.243450 H 1.900212 -1.392851 3.621387 C 0.308509 -2.511021 2.903116 H -0.308301 -1.807555 2.384824 H 0.250169 -3.473420 2.441569 H -0.101680 -2.569535 3.898370 Methylamine-30water-NPT-pos-1_04293 FINAL SINGLE POINT ENERGY -95.740904767344 Magnitude (Debye) : 1.05838 N 1.748207 -2.239701 3.097578 H 2.275706 -2.333557 2.254098 H 1.924699 -1.386284 3.622761 C 0.307784 -2.504413 2.905218 H -0.306035 -1.803959 2.395316 H 0.252209 -3.454697 2.444536 H -0.096387 -2.580815 3.915884 Methylamine-30water-NPT-pos-1_04294 FINAL SINGLE POINT ENERGY -95.740952994715 Magnitude (Debye) : 1.07808 N 1.751929 -2.243755 3.101576 H 2.271841 -2.332706 2.260421 H 1.948354 -1.381275 3.618999 C 0.307885 -2.497968 2.908689 H -0.303573 -1.791381 2.398706 H 0.251368 -3.446108 2.441638 H -0.093608 -2.592462 3.933298 Methylamine-30water-NPT-pos-1_04295 FINAL SINGLE POINT ENERGY -95.742006757748 Magnitude (Debye) : 1.09925 N 1.755267 -2.247732 3.106375 H 2.271098 -2.328779 2.259739 H 1.969706 -1.380084 3.609299 C 0.308727 -2.491741 2.913804 H -0.300415 -1.770588 2.396258 H 0.247610 -3.447310 2.432861 H -0.092331 -2.603493 3.946616 Methylamine-30water-NPT-pos-1_04296 FINAL SINGLE POINT ENERGY -95.743116087307 Magnitude (Debye) : 1.12302 N 1.758309 -2.251616 3.111923 H 2.272986 -2.322393 2.252413 H 1.987681 -1.382856 3.594278 C 0.310096 -2.485896 2.920411 H -0.294462 -1.744707 2.390682 H 0.241236 -3.453945 2.420165 H -0.091948 -2.612947 3.953097 Methylamine-30water-NPT-pos-1_04297 FINAL SINGLE POINT ENERGY -95.743374077622 Magnitude (Debye) : 1.15186 N 1.761226 -2.255540 3.117863 H 2.275217 -2.314074 2.241621 H 2.001770 -1.387656 3.575818 C 0.311760 -2.480618 2.928057 H -0.283219 -1.717828 2.385132 H 0.232802 -3.459969 2.406461 H -0.092397 -2.620068 3.951868 Methylamine-30water-NPT-pos-1_04298 FINAL SINGLE POINT ENERGY -95.742992716851 Magnitude (Debye) : 1.18870 N 1.764186 -2.259724 3.123708 H 2.274955 -2.304450 2.231532 H 2.012002 -1.391154 3.556553 C 0.313565 -2.476027 2.936145 H -0.264889 -1.693624 2.382289 H 0.222994 -3.460076 2.394464 H -0.094184 -2.624425 3.944101 Methylamine-30water-NPT-pos-1_04299 FINAL SINGLE POINT ENERGY -95.742891889377 Magnitude (Debye) : 1.23591 N 1.767301 -2.264369 3.129032 H 2.270042 -2.294342 2.225431 H 2.018646 -1.390033 3.539032 C 0.315477 -2.472143 2.944066 H -0.238910 -1.674502 2.383836 H 0.212499 -3.451012 2.386008 H -0.098318 -2.625963 3.932802 Methylamine-30water-NPT-pos-1_04300 FINAL SINGLE POINT ENERGY -95.743592730288 Magnitude (Debye) : 1.29396 N 1.770619 -2.269541 3.133631 H 2.259644 -2.284690 2.224671 H 2.021730 -1.382751 3.524847 C 0.317580 -2.468902 2.951310 H -0.206058 -1.661225 2.390278 H 0.201897 -3.431998 2.381759 H -0.106071 -2.624943 3.922070 Methylamine-30water-NPT-pos-1_04301 FINAL SINGLE POINT ENERGY -95.744607071894 Magnitude (Debye) : 1.36051 N 1.774146 -2.275120 3.137573 H 2.244402 -2.276414 2.228377 H 2.020787 -1.370567 3.514270 C 0.320036 -2.466189 2.957603 H -0.168300 -1.652782 2.400926 H 0.191559 -3.404759 2.381123 H -0.118480 -2.621734 3.915748 Methylamine-30water-NPT-pos-1_04302 FINAL SINGLE POINT ENERGY -95.744899012690 Magnitude (Debye) : 1.43043 N 1.777850 -2.280852 3.141170 H 2.226204 -2.270273 2.233699 H 2.015080 -1.356962 3.506644 C 0.323009 -2.463875 2.963036 H -0.128486 -1.646495 2.414056 H 0.181549 -3.373302 2.382269 H -0.135669 -2.616548 3.915806 Methylamine-30water-NPT-pos-1_04303 FINAL SINGLE POINT ENERGY -95.744060808733 Magnitude (Debye) : 1.49666 N 1.781664 -2.286477 3.144850 H 2.207598 -2.266764 2.236733 H 2.004138 -1.345991 3.501099 C 0.326599 -2.461834 2.968074 H -0.089807 -1.638589 2.427334 H 0.171581 -3.343233 2.382408 H -0.156419 -2.609297 3.921485 Methylamine-30water-NPT-pos-1_04304 FINAL SINGLE POINT ENERGY -95.742942846988 Magnitude (Debye) : 1.55205 N 1.785507 -2.291829 3.148990 H 2.190841 -2.266102 2.234223 H 1.988153 -1.340727 3.497079 C 0.330786 -2.459947 2.973359 H -0.055008 -1.625505 2.438625 H 0.161126 -3.320156 2.378631 H -0.178377 -2.599715 3.929863 Methylamine-30water-NPT-pos-1_04305 FINAL SINGLE POINT ENERGY -95.742459183536 Magnitude (Debye) : 1.59164 N 1.789328 -2.296887 3.153736 H 2.177018 -2.268281 2.225453 H 1.968107 -1.342357 3.494543 C 0.335400 -2.458109 2.979367 H -0.025624 -1.605663 2.446950 H 0.149790 -3.307332 2.369339 H -0.198772 -2.587620 3.937338 Methylamine-30water-NPT-pos-1_04306 FINAL SINGLE POINT ENERGY -95.742149460506 Magnitude (Debye) : 1.61441 N 1.793103 -2.301772 3.158944 H 2.165879 -2.273167 2.212891 H 1.945662 -1.349921 3.493976 C 0.340135 -2.456261 2.986151 H -0.001759 -1.580534 2.452940 H 0.137753 -3.304066 2.355406 H -0.215176 -2.573116 3.941004 Methylamine-30water-NPT-pos-1_04307 FINAL SINGLE POINT ENERGY -95.741014535964 Magnitude (Debye) : 1.62368 N 1.796811 -2.306720 3.164272 H 2.156476 -2.280513 2.200974 H 1.922898 -1.360629 3.496253 C 0.344619 -2.454379 2.993338 H 0.017435 -1.554047 2.458348 H 0.125861 -3.306344 2.339948 H -0.226012 -2.556655 3.939449 Methylamine-30water-NPT-pos-1_04308 FINAL SINGLE POINT ENERGY -95.739088368410 Magnitude (Debye) : 1.62582 N 1.800401 -2.312015 3.169351 H 2.148000 -2.289930 2.194075 H 1.901964 -1.370883 3.502328 C 0.348535 -2.452452 3.000326 H 0.033039 -1.530872 2.465065 H 0.115278 -3.309071 2.326880 H -0.230815 -2.538989 3.933049 Methylamine-30water-NPT-pos-1_04309 FINAL SINGLE POINT ENERGY -95.737342000923 Magnitude (Debye) : 1.62781 N 1.803793 -2.317874 3.173950 H 2.140300 -2.300872 2.194940 H 1.884728 -1.377920 3.512735 C 0.351696 -2.450459 3.006487 H 0.045876 -1.514808 2.474330 H 0.107032 -3.308061 2.319497 H -0.230281 -2.521073 3.923901 Methylamine-30water-NPT-pos-1_04310 FINAL SINGLE POINT ENERGY -95.736468575800 Magnitude (Debye) : 1.63445 N 1.806882 -2.324349 3.178073 H 2.134034 -2.312672 2.203914 H 1.872591 -1.381303 3.527124 C 0.354075 -2.448381 3.011318 H 0.056331 -1.507841 2.486384 H 0.101717 -3.301027 2.319699 H -0.226075 -2.503940 3.915421 Methylamine-30water-NPT-pos-1_04311 FINAL SINGLE POINT ENERGY -95.736346454199 Magnitude (Debye) : 1.64627 N 1.809550 -2.331309 3.181981 H 2.130602 -2.324625 2.218820 H 1.866494 -1.383095 3.544201 C 0.355783 -2.446220 3.014547 H 0.064329 -1.509760 2.500416 H 0.099350 -3.287885 2.327714 H -0.220279 -2.488559 3.911440 Methylamine-30water-NPT-pos-1_04312 FINAL SINGLE POINT ENERGY -95.736463353501 Magnitude (Debye) : 1.65903 N 1.811675 -2.338529 3.186123 H 2.131869 -2.336092 2.235527 H 1.866994 -1.386618 3.562179 C 0.356998 -2.444000 3.016245 H 0.069376 -1.518147 2.514682 H 0.099311 -3.270779 2.342060 H -0.214516 -2.475708 3.914850 Methylamine-30water-NPT-pos-1_04313 FINAL SINGLE POINT ENERGY -95.736609208030 Magnitude (Debye) : 1.66524 N 1.813153 -2.345802 3.190965 H 2.139617 -2.346592 2.249498 H 1.874294 -1.394777 3.579418 C 0.357902 -2.441750 3.016875 H 0.070662 -1.528794 2.526805 H 0.100368 -3.253857 2.359707 H -0.209168 -2.465897 3.926341 Methylamine-30water-NPT-pos-1_04314 FINAL SINGLE POINT ENERGY -95.737150291882 Magnitude (Debye) : 1.65738 N 1.813945 -2.353011 3.196775 H 2.154725 -2.355847 2.258110 H 1.888255 -1.408911 3.594920 C 0.358630 -2.439456 3.017193 H 0.067306 -1.536847 2.534361 H 0.100881 -3.242457 2.376712 H -0.203262 -2.459362 3.944083 Methylamine-30water-NPT-pos-1_04315 FINAL SINGLE POINT ENERGY -95.738623571002 Magnitude (Debye) : 1.63130 N 1.814100 -2.360154 3.203465 H 2.176532 -2.363781 2.262280 H 1.908436 -1.428367 3.608577 C 0.359251 -2.437045 3.017964 H 0.058815 -1.538690 2.535758 H 0.099343 -3.241263 2.389614 H -0.195137 -2.456072 3.964571 Methylamine-30water-NPT-pos-1_04316 FINAL SINGLE POINT ENERGY -95.740848756291 Magnitude (Debye) : 1.58789 N 1.813745 -2.367334 3.210638 H 2.202920 -2.370511 2.265868 H 1.934195 -1.450753 3.621160 C 0.359731 -2.434435 3.019631 H 0.045580 -1.533721 2.531012 H 0.095149 -3.251898 2.397200 H -0.183330 -2.455754 3.983978 Methylamine-30water-NPT-pos-1_04317 FINAL SINGLE POINT ENERGY -95.742865151940 Magnitude (Debye) : 1.53268 N 1.813036 -2.374701 3.217776 H 2.231100 -2.376351 2.273440 H 1.964750 -1.472861 3.633997 C 0.359933 -2.431608 3.022168 H 0.029012 -1.524612 2.521804 H 0.088972 -3.271795 2.401175 H -0.167195 -2.457939 3.999284 Methylamine-30water-NPT-pos-1_04318 FINAL SINGLE POINT ENERGY -95.744048260192 Magnitude (Debye) : 1.47385 N 1.812120 -2.382353 3.224460 H 2.258501 -2.381800 2.288225 H 1.999111 -1.492135 3.648325 C 0.359684 -2.428637 3.025205 H 0.011173 -1.515809 2.510750 H 0.082376 -3.295525 2.405018 H -0.147126 -2.462026 4.008929 Methylamine-30water-NPT-pos-1_04319 FINAL SINGLE POINT ENERGY -95.744519989866 Magnitude (Debye) : 1.41937 N 1.811132 -2.390253 3.230512 H 2.283397 -2.387511 2.311093 H 2.035834 -1.508011 3.664594 C 0.358882 -2.425652 3.028248 H -0.005820 -1.511586 2.500465 H 0.077047 -3.317251 2.412160 H -0.124531 -2.467362 4.013087 Methylamine-30water-NPT-pos-1_04320 FINAL SINGLE POINT ENERGY -95.744569016241 Magnitude (Debye) : 1.37405 N 1.810202 -2.398212 3.236036 H 2.305249 -2.394218 2.340356 H 2.072836 -1.522143 3.682248 C 0.357544 -2.422810 3.030857 H -0.020253 -1.514728 2.492910 H 0.074242 -3.332537 2.424832 H -0.101603 -2.473312 4.013599 Methylamine-30water-NPT-pos-1_04321 FINAL SINGLE POINT ENERGY -95.744348176546 Magnitude (Debye) : 1.33823 N 1.809442 -2.405974 3.241371 H 2.324771 -2.402674 2.372151 H 2.107558 -1.537304 3.700148 C 0.355821 -2.420280 3.032743 H -0.031085 -1.525981 2.489063 H 0.074556 -3.339153 2.443696 H -0.080902 -2.479304 4.013459 Methylamine-30water-NPT-pos-1_04322 FINAL SINGLE POINT ENERGY -95.743958744917 Magnitude (Debye) : 1.30882 N 1.808936 -2.413326 3.246955 H 2.343542 -2.413565 2.401501 H 2.137460 -1.555881 3.717248 C 0.353960 -2.418233 3.033860 H -0.038088 -1.543945 2.488788 H 0.077858 -3.337317 2.467865 H -0.064759 -2.484796 4.015777 Methylamine-30water-NPT-pos-1_04323 FINAL SINGLE POINT ENERGY -95.743393134948 Magnitude (Debye) : 1.28138 N 1.808752 -2.420162 3.253136 H 2.363002 -2.427419 2.424133 H 2.160567 -1.578821 3.733096 C 0.352262 -2.416815 3.034468 H -0.041889 -1.565248 2.490813 H 0.083310 -3.329706 2.495058 H -0.054650 -2.489200 4.022436 Methylamine-30water-NPT-pos-1_04324 FINAL SINGLE POINT ENERGY -95.742446792031 Magnitude (Debye) : 1.25190 N 1.808976 -2.426504 3.259997 H 2.383175 -2.444480 2.438363 H 2.175867 -1.605245 3.748034 C 0.351038 -2.416113 3.035129 H -0.043829 -1.585144 2.492954 H 0.089460 -3.321126 2.521932 H -0.050866 -2.491809 4.033181 Methylamine-30water-NPT-pos-1_04325 FINAL SINGLE POINT ENERGY -95.741304802645 Magnitude (Debye) : 1.21793 N 1.809717 -2.432497 3.267310 H 2.402132 -2.464568 2.445661 H 2.183499 -1.632606 3.763155 C 0.350556 -2.416120 3.036561 H -0.045462 -1.598840 2.492790 H 0.094553 -3.317376 2.544824 H -0.052663 -2.491841 4.045794 Methylamine-30water-NPT-pos-1_04326 FINAL SINGLE POINT ENERGY -95.740827061500 Magnitude (Debye) : 1.17910 N 1.811060 -2.438376 3.274641 H 2.416788 -2.487003 2.449432 H 2.184644 -1.657351 3.780018 C 0.350967 -2.416759 3.039351 H -0.047714 -1.603417 2.488771 H 0.097158 -3.322940 2.561006 H -0.058736 -2.488597 4.057158 Methylamine-30water-NPT-pos-1_04327 FINAL SINGLE POINT ENERGY -95.741447008555 Magnitude (Debye) : 1.13738 N 1.812997 -2.444382 3.281546 H 2.424314 -2.510672 2.453175 H 2.181009 -1.676153 3.800012 C 0.352229 -2.417959 3.043701 H -0.050198 -1.599269 2.481130 H 0.096836 -3.338472 2.569886 H -0.067712 -2.481641 4.064460 Methylamine-30water-NPT-pos-1_04328 FINAL SINGLE POINT ENERGY -95.742499486108 Magnitude (Debye) : 1.09684 N 1.815424 -2.450652 3.287741 H 2.423237 -2.534230 2.459163 H 2.174029 -1.687402 3.823425 C 0.354126 -2.419728 3.049380 H -0.051303 -1.589814 2.471775 H 0.094278 -3.360268 2.573114 H -0.078475 -2.470905 4.066017 Methylamine-30water-NPT-pos-1_04329 FINAL SINGLE POINT ENERGY -95.743067743619 Magnitude (Debye) : 1.06267 N 1.818155 -2.457151 3.293215 H 2.413931 -2.556363 2.467812 H 2.164350 -1.692076 3.848828 C 0.356386 -2.422138 3.055884 H -0.048977 -1.579753 2.463287 H 0.090803 -3.382295 2.573513 H -0.090338 -2.456696 4.061650 Methylamine-30water-NPT-pos-1_04330 FINAL SINGLE POINT ENERGY -95.742880160440 Magnitude (Debye) : 1.03987 N 1.820933 -2.463698 3.298240 H 2.398629 -2.576048 2.477559 H 2.152020 -1.693186 3.873374 C 0.358797 -2.425268 3.062650 H -0.041521 -1.573286 2.457856 H 0.087701 -3.398844 2.573844 H -0.103083 -2.439626 4.052689 Methylamine-30water-NPT-pos-1_04331 FINAL SINGLE POINT ENERGY -95.742415417860 Magnitude (Debye) : 1.03225 N 1.823443 -2.470076 3.303272 H 2.380900 -2.592682 2.485286 H 2.137122 -1.694245 3.893876 C 0.361259 -2.429170 3.069194 H -0.028008 -1.573081 2.456668 H 0.085840 -3.406159 2.576096 H -0.116878 -2.420492 4.041609 Methylamine-30water-NPT-pos-1_04332 FINAL SINGLE POINT ENERGY -95.742416910407 Magnitude (Debye) : 1.04197 N 1.825358 -2.476133 3.308774 H 2.364492 -2.605998 2.487594 H 2.120275 -1.697792 3.907920 C 0.363776 -2.433849 3.075201 H -0.008384 -1.579884 2.459685 H 0.085511 -3.403026 2.581216 H -0.132022 -2.400140 4.031281 Methylamine-30water-NPT-pos-1_04333 FINAL SINGLE POINT ENERGY -95.742948575889 Magnitude (Debye) : 1.06913 N 1.826435 -2.481861 3.315002 H 2.351770 -2.615731 2.482801 H 2.102779 -1.704531 3.914552 C 0.366410 -2.439241 3.080582 H 0.016584 -1.592479 2.465635 H 0.086379 -3.390863 2.589038 H -0.148528 -2.379388 4.023974 Methylamine-30water-NPT-pos-1_04334 FINAL SINGLE POINT ENERGY -95.743061439135 Magnitude (Debye) : 1.11118 N 1.826584 -2.487422 3.321863 H 2.342794 -2.621332 2.472349 H 2.086476 -1.713070 3.914500 C 0.369241 -2.445191 3.085505 H 0.045455 -1.607905 2.472174 H 0.087469 -3.373579 2.598270 H -0.165750 -2.359019 4.020531 Methylamine-30water-NPT-pos-1_04335 FINAL SINGLE POINT ENERGY -95.742055948140 Magnitude (Debye) : 1.16234 N 1.825843 -2.493120 3.328976 H 2.335837 -2.622068 2.460240 H 2.073442 -1.720287 3.909910 C 0.372328 -2.451435 3.090364 H 0.076405 -1.622113 2.476339 H 0.087260 -3.356993 2.606699 H -0.182303 -2.339826 4.020223 Methylamine-30water-NPT-pos-1_04336 FINAL SINGLE POINT ENERGY -95.740844033033 Magnitude (Debye) : 1.21476 N 1.824309 -2.499284 3.335881 H 2.328752 -2.617436 2.451007 H 2.065490 -1.722534 3.903430 C 0.375675 -2.457634 3.095609 H 0.107694 -1.631277 2.475432 H 0.084072 -3.347273 2.611862 H -0.196397 -2.322595 4.021298 Methylamine-30water-NPT-pos-1_04337 FINAL SINGLE POINT ENERGY -95.740892181890 Magnitude (Debye) : 1.26198 N 1.822095 -2.506108 3.342266 H 2.320086 -2.607499 2.447877 H 2.063556 -1.717557 3.896809 C 0.379185 -2.463459 3.101499 H 0.138145 -1.633489 2.468165 H 0.076840 -3.348331 2.612302 H -0.206368 -2.308013 4.021841 Methylamine-30water-NPT-pos-1_04338 FINAL SINGLE POINT ENERGY -95.741962900516 Magnitude (Debye) : 1.30198 N 1.819321 -2.513528 3.348106 H 2.309577 -2.592988 2.451840 H 2.067300 -1.706059 3.889922 C 0.382631 -2.468710 3.107910 H 0.167255 -1.629768 2.455370 H 0.065864 -3.359732 2.608668 H -0.211163 -2.296546 4.020515 Methylamine-30water-NPT-pos-1_04339 FINAL SINGLE POINT ENERGY -95.742450874033 Magnitude (Debye) : 1.33709 N 1.816110 -2.521242 3.353651 H 2.298180 -2.575214 2.461498 H 2.075228 -1.691498 3.881186 C 0.385721 -2.473347 3.114363 H 0.194874 -1.623509 2.439654 H 0.052819 -3.377109 2.603567 H -0.210617 -2.288347 4.017012 Methylamine-30water-NPT-pos-1_04340 FINAL SINGLE POINT ENERGY -95.741588225741 Magnitude (Debye) : 1.37150 N 1.812584 -2.528858 3.359302 H 2.287737 -2.555842 2.473554 H 2.085251 -1.678347 3.868929 C 0.388199 -2.477443 3.120220 H 0.220760 -1.618869 2.424288 H 0.040005 -3.394654 2.600298 H -0.205524 -2.283201 4.012184 Methylamine-30water-NPT-pos-1_04341 FINAL SINGLE POINT ENERGY -95.740155275814 Magnitude (Debye) : 1.40881 N 1.808869 -2.536042 3.365435 H 2.280273 -2.536614 2.484005 H 2.095287 -1.670225 3.852551 C 0.389929 -2.481105 3.124889 H 0.244357 -1.619269 2.412124 H 0.029504 -3.407461 2.601592 H -0.197478 -2.280546 4.007854 Methylamine-30water-NPT-pos-1_04342 FINAL SINGLE POINT ENERGY -95.739303648762 Magnitude (Debye) : 1.45056 N 1.805125 -2.542597 3.372224 H 2.276994 -2.519153 2.489928 H 2.103685 -1.668784 3.832924 C 0.390893 -2.484420 3.127946 H 0.264811 -1.626567 2.404930 H 0.022679 -3.412696 2.608968 H -0.188454 -2.279582 4.006243 Methylamine-30water-NPT-pos-1_04343 FINAL SINGLE POINT ENERGY -95.739273580583 Magnitude (Debye) : 1.49561 N 1.801566 -2.548479 3.379531 H 2.277547 -2.504949 2.490908 H 2.109462 -1.673338 3.812240 C 0.391155 -2.487424 3.129219 H 0.281091 -1.640768 2.403106 H 0.019962 -3.409949 2.622552 H -0.180181 -2.279482 4.009109 Methylamine-30water-NPT-pos-1_04344 FINAL SINGLE POINT ENERGY -95.739300209576 Magnitude (Debye) : 1.54005 N 1.798436 -2.553772 3.386945 H 2.280153 -2.495405 2.488970 H 2.112397 -1.681110 3.793529 C 0.390805 -2.490073 3.128855 H 0.292138 -1.660028 2.405605 H 0.020776 -3.401273 2.641111 H -0.173538 -2.279631 4.016891 Methylamine-30water-NPT-pos-1_04345 FINAL SINGLE POINT ENERGY -95.738674899462 Magnitude (Debye) : 1.57791 N 1.795945 -2.558637 3.393938 H 2.282505 -2.491759 2.487185 H 2.112900 -1.688138 3.779939 C 0.389941 -2.492250 3.127336 H 0.297013 -1.680898 2.410044 H 0.023570 -3.390982 2.662236 H -0.168348 -2.279746 4.028387 Methylamine-30water-NPT-pos-1_04346 FINAL SINGLE POINT ENERGY -95.737822007620 Magnitude (Debye) : 1.60291 N 1.794224 -2.563207 3.400051 H 2.282759 -2.494874 2.488175 H 2.111571 -1.690898 3.773840 C 0.388669 -2.493791 3.125381 H 0.295032 -1.698999 2.413163 H 0.026117 -3.384824 2.682854 H -0.163696 -2.279822 4.041183 Methylamine-30water-NPT-pos-1_04347 FINAL SINGLE POINT ENERGY -95.738047948767 Magnitude (Debye) : 1.61023 N 1.793323 -2.567484 3.405022 H 2.280132 -2.505064 2.493250 H 2.108617 -1.688094 3.776054 C 0.387085 -2.494567 3.123711 H 0.285900 -1.710365 2.411870 H 0.026308 -3.388007 2.700242 H -0.158527 -2.279958 4.052557 Methylamine-30water-NPT-pos-1_04348 FINAL SINGLE POINT ENERGY -95.739833612530 Magnitude (Debye) : 1.59803 N 1.793221 -2.571303 3.408841 H 2.275106 -2.522039 2.502115 H 2.103636 -1.681368 3.785643 C 0.385226 -2.494591 3.122786 H 0.269861 -1.713176 2.404680 H 0.023233 -3.402495 2.713236 H -0.152174 -2.280206 4.060360 Methylamine-30water-NPT-pos-1_04349 FINAL SINGLE POINT ENERGY -95.741985330603 Magnitude (Debye) : 1.56800 N 1.793821 -2.574406 3.411724 H 2.269313 -2.544969 2.512966 H 2.095985 -1.674363 3.800411 C 0.383032 -2.494059 3.122645 H 0.247812 -1.708752 2.392627 H 0.017717 -3.425649 2.722639 H -0.144627 -2.280483 4.063586 Methylamine-30water-NPT-pos-1_04350 FINAL SINGLE POINT ENERGY -95.743139879779 Magnitude (Debye) : 1.52476 N 1.794944 -2.576555 3.414009 H 2.265096 -2.572652 2.523021 H 2.085375 -1.670928 3.817726 C 0.380392 -2.493281 3.122990 H 0.221289 -1.700881 2.378802 H 0.011736 -3.451610 2.730422 H -0.136575 -2.280537 4.062572 Methylamine-30water-NPT-pos-1_04351 FINAL SINGLE POINT ENERGY -95.743260869202 Magnitude (Debye) : 1.47434 N 1.796353 -2.577622 3.416011 H 2.264692 -2.603695 2.529656 H 2.072241 -1.673624 3.835220 C 0.377219 -2.492575 3.123376 H 0.192246 -1.694068 2.366923 H 0.007356 -3.474034 2.738537 H -0.129248 -2.279957 4.058866 Methylamine-30water-NPT-pos-1_04352 FINAL SINGLE POINT ENERGY -95.743163526762 Magnitude (Debye) : 1.42257 N 1.797818 -2.577628 3.417867 H 2.269264 -2.636579 2.531891 H 2.057797 -1.682923 3.851253 C 0.373505 -2.492185 3.123376 H 0.162720 -1.691992 2.360010 H 0.005983 -3.488141 2.748223 H -0.124095 -2.278261 4.054731 Methylamine-30water-NPT-pos-1_04353 FINAL SINGLE POINT ENERGY -95.743312906968 Magnitude (Debye) : 1.37415 N 1.799162 -2.576770 3.419464 H 2.278366 -2.669572 2.531195 H 2.043881 -1.697012 3.865172 C 0.369318 -2.492249 3.122713 H 0.134519 -1.696702 2.359663 H 0.008088 -3.491634 2.759811 H -0.122317 -2.275052 4.052356 Methylamine-30water-NPT-pos-1_04354 FINAL SINGLE POINT ENERGY -95.743485271554 Magnitude (Debye) : 1.33241 N 1.800261 -2.575400 3.420499 H 2.290273 -2.700696 2.530807 H 2.032650 -1.712216 3.877322 C 0.364781 -2.492778 3.121345 H 0.108990 -1.708363 2.365828 H 0.013170 -3.484994 2.772767 H -0.124408 -2.270215 4.052983 Methylamine-30water-NPT-pos-1_04355 FINAL SINGLE POINT ENERGY -95.743238150422 Magnitude (Debye) : 1.29853 N 1.801013 -2.573931 3.420634 H 2.302869 -2.727917 2.534112 H 2.026138 -1.724224 3.888612 C 0.360063 -2.493651 3.119512 H 0.086853 -1.725270 2.376793 H 0.019816 -3.471503 2.785797 H -0.129917 -2.264036 4.056408 Methylamine-30water-NPT-pos-1_04356 FINAL SINGLE POINT ENERGY -95.742443476050 Magnitude (Debye) : 1.27081 N 1.801317 -2.572669 3.419661 H 2.314497 -2.749520 2.543203 H 2.025706 -1.729994 3.899614 C 0.355381 -2.494631 3.117705 H 0.068124 -1.744088 2.389392 H 0.025894 -3.456853 2.797051 H -0.137605 -2.257180 4.061175 Methylamine-30water-NPT-pos-1_04357 FINAL SINGLE POINT ENERGY -95.741582973330 Magnitude (Debye) : 1.24550 N 1.801075 -2.571685 3.417637 H 2.324466 -2.764459 2.558138 H 2.031619 -1.729351 3.909677 C 0.350989 -2.495453 3.116543 H 0.052190 -1.760528 2.399602 H 0.029059 -3.447748 2.804599 H -0.145895 -2.250522 4.065311 Methylamine-30water-NPT-pos-1_04358 FINAL SINGLE POINT ENERGY -95.741500915087 Magnitude (Debye) : 1.21932 N 1.800194 -2.570818 3.414898 H 2.333246 -2.772597 2.576841 H 2.043034 -1.724902 3.916907 C 0.347107 -2.495971 3.116559 H 0.038226 -1.770704 2.403746 H 0.027673 -3.449154 2.807241 H -0.153355 -2.244930 4.067144 Methylamine-30water-NPT-pos-1_04359 FINAL SINGLE POINT ENERGY -95.742367469254 Magnitude (Debye) : 1.19166 N 1.798590 -2.569801 3.411962 H 2.342288 -2.774689 2.595571 H 2.058376 -1.720395 3.919074 C 0.343827 -2.496259 3.117968 H 0.025862 -1.772827 2.400044 H 0.021671 -3.461506 2.805229 H -0.159058 -2.241063 4.065851 Methylamine-30water-NPT-pos-1_04360 FINAL SINGLE POINT ENERGY -95.743408307428 Magnitude (Debye) : 1.16486 N 1.796201 -2.568401 3.409341 H 2.353322 -2.772045 2.610128 H 2.075814 -1.718857 3.914672 C 0.341069 -2.496561 3.120558 H 0.015663 -1.768079 2.389489 H 0.012578 -3.480447 2.800206 H -0.162733 -2.239226 4.061661 Methylamine-30water-NPT-pos-1_04361 FINAL SINGLE POINT ENERGY -95.743897885048 Magnitude (Debye) : 1.14299 N 1.793049 -2.566527 3.407352 H 2.367134 -2.765953 2.617619 H 2.093670 -1.721473 3.903509 C 0.338663 -2.497126 3.123783 H 0.008946 -1.759875 2.375278 H 0.002670 -3.499352 2.794388 H -0.164765 -2.239303 4.055784 Methylamine-30water-NPT-pos-1_04362 FINAL SINGLE POINT ENERGY -95.743715996541 Magnitude (Debye) : 1.13045 N 1.789291 -2.564274 3.406006 H 2.382543 -2.757206 2.617805 H 2.110703 -1.727251 3.886793 C 0.336454 -2.498103 3.126974 H 0.007137 -1.752210 2.361330 H -0.005945 -3.512207 2.789713 H -0.166028 -2.240810 4.050096 Methylamine-30water-NPT-pos-1_04363 FINAL SINGLE POINT ENERGY -95.743231439940 Magnitude (Debye) : 1.13083 N 1.785209 -2.561895 3.405046 H 2.396505 -2.746142 2.612839 H 2.126236 -1.733369 3.866820 C 0.334354 -2.499513 3.129527 H 0.011188 -1.748275 2.350983 H -0.011829 -3.515231 2.787407 H -0.167561 -2.243055 4.046572 Methylamine-30water-NPT-pos-1_04364 FINAL SINGLE POINT ENERGY -95.743024597967 Magnitude (Debye) : 1.14646 N 1.781115 -2.559695 3.404113 H 2.405340 -2.733044 2.605732 H 2.140023 -1.736188 3.846288 C 0.332353 -2.501246 3.131043 H 0.021298 -1.749778 2.346291 H -0.014401 -3.507444 2.787836 H -0.170136 -2.245380 4.046556 Methylamine-30water-NPT-pos-1_04365 FINAL SINGLE POINT ENERGY -95.743316471636 Magnitude (Debye) : 1.17789 N 1.777285 -2.557899 3.402918 H 2.406093 -2.718479 2.598842 H 2.151764 -1.732825 3.827383 C 0.330494 -2.503070 3.131422 H 0.036853 -1.756720 2.347749 H -0.013993 -3.490782 2.790489 H -0.173900 -2.247375 4.050175 Methylamine-30water-NPT-pos-1_04366 FINAL SINGLE POINT ENERGY -95.743563268534 Magnitude (Debye) : 1.22294 N 1.773939 -2.556557 3.401369 H 2.397367 -2.703374 2.593076 H 2.160544 -1.722595 3.811083 C 0.328880 -2.504650 3.130893 H 0.056474 -1.767397 2.354217 H -0.011856 -3.469942 2.794018 H -0.178305 -2.248965 4.056256 Methylamine-30water-NPT-pos-1_04367 FINAL SINGLE POINT ENERGY -95.743119339030 Magnitude (Debye) : 1.27606 N 1.771230 -2.555537 3.399596 H 2.379592 -2.688907 2.587685 H 2.164734 -1.707280 3.797142 C 0.327666 -2.505624 3.129972 H 0.078183 -1.778606 2.363042 H -0.009945 -3.451583 2.796475 H -0.182370 -2.250327 4.062824 Methylamine-30water-NPT-pos-1_04368 FINAL SINGLE POINT ENERGY -95.742403939936 Magnitude (Debye) : 1.32961 N 1.769222 -2.554618 3.397896 H 2.354810 -2.676300 2.580499 H 2.162519 -1.690102 3.784681 C 0.327024 -2.505739 3.129305 H 0.099708 -1.786278 2.370587 H -0.010254 -3.442224 2.795945 H -0.185118 -2.251724 4.067847 Methylamine-30water-NPT-pos-1_04369 FINAL SINGLE POINT ENERGY -95.742509521692 Magnitude (Debye) : 1.37672 N 1.767880 -2.553598 3.396602 H 2.325986 -2.666551 2.568680 H 2.152643 -1.674241 3.772845 C 0.327048 -2.505007 3.129420 H 0.118986 -1.786800 2.373448 H -0.013751 -3.445094 2.791524 H -0.185952 -2.253339 4.069892 Methylamine-30water-NPT-pos-1_04370 FINAL SINGLE POINT ENERGY -95.743567827985 Magnitude (Debye) : 1.41365 N 1.767102 -2.552367 3.395942 H 2.295869 -2.660162 2.550106 H 2.134913 -1.661730 3.761163 C 0.327674 -2.503714 3.130475 H 0.134670 -1.778695 2.370098 H -0.019707 -3.458199 2.783908 H -0.184873 -2.255165 4.068491 Methylamine-30water-NPT-pos-1_04371 FINAL SINGLE POINT ENERGY -95.744388733353 Magnitude (Debye) : 1.44034 N 1.766782 -2.550941 3.395906 H 2.265951 -2.656976 2.524931 H 2.110349 -1.652911 3.749635 C 0.328710 -2.502246 3.132202 H 0.146319 -1.763501 2.361818 H -0.026129 -3.475586 2.774964 H -0.182510 -2.256956 4.064225 Methylamine-30water-NPT-pos-1_04372 FINAL SINGLE POINT ENERGY -95.743886112100 Magnitude (Debye) : 1.45977 N 1.766835 -2.549462 3.396211 H 2.236318 -2.656215 2.496129 H 2.081020 -1.646410 3.738661 C 0.329927 -2.500885 3.134040 H 0.154165 -1.745013 2.352021 H -0.030823 -3.490421 2.766734 H -0.179984 -2.258255 4.058543 Methylamine-30water-NPT-pos-1_04373 FINAL SINGLE POINT ENERGY -95.742290512681 Magnitude (Debye) : 1.47701 N 1.767173 -2.548141 3.396406 H 2.206491 -2.656739 2.468408 H 2.049605 -1.639691 3.728831 C 0.331131 -2.499753 3.135380 H 0.158719 -1.727581 2.344616 H -0.032200 -3.497394 2.760707 H -0.178595 -2.258520 4.053285 Methylamine-30water-NPT-pos-1_04374 FINAL SINGLE POINT ENERGY -95.740760188962 Magnitude (Debye) : 1.49787 N 1.767684 -2.547161 3.396049 H 2.176417 -2.657393 2.446357 H 2.018766 -1.630269 3.720580 C 0.332179 -2.498834 3.135758 H 0.160510 -1.714690 2.342650 H -0.029603 -3.493791 2.757538 H -0.179395 -2.257326 4.050011 Methylamine-30water-NPT-pos-1_04375 FINAL SINGLE POINT ENERGY -95.740058169624 Magnitude (Debye) : 1.52691 N 1.768242 -2.546581 3.394868 H 2.146981 -2.657283 2.432944 H 1.990609 -1.617198 3.713817 C 0.332962 -2.498002 3.135000 H 0.159955 -1.708253 2.347649 H -0.023381 -3.479815 2.756990 H -0.182777 -2.254572 4.049360 Methylamine-30water-NPT-pos-1_04376 FINAL SINGLE POINT ENERGY -95.739747540151 Magnitude (Debye) : 1.56514 N 1.768725 -2.546281 3.392849 H 2.120010 -2.655928 2.428708 H 1.966517 -1.601849 3.707836 C 0.333404 -2.497046 3.133277 H 0.157312 -1.708379 2.359436 H -0.014875 -3.458608 2.757940 H -0.188310 -2.250592 4.050817 Methylamine-30water-NPT-pos-1_04377 FINAL SINGLE POINT ENERGY -95.738859459448 Magnitude (Debye) : 1.60870 N 1.769008 -2.546011 3.390232 H 2.097997 -2.653313 2.431566 H 1.947360 -1.587284 3.701625 C 0.333482 -2.495697 3.131072 H 0.152636 -1.713357 2.376154 H -0.006293 -3.435893 2.758477 H -0.194921 -2.246098 4.053026 Methylamine-30water-NPT-pos-1_04378 FINAL SINGLE POINT ENERGY -95.737387180204 Magnitude (Debye) : 1.64965 N 1.768967 -2.545495 3.387426 H 2.083640 -2.649817 2.437299 H 1.933761 -1.576760 3.694343 C 0.333227 -2.493721 3.129057 H 0.145749 -1.719876 2.394504 H -0.000231 -3.418640 2.756315 H -0.201310 -2.242003 4.054457 Methylamine-30water-NPT-pos-1_04379 FINAL SINGLE POINT ENERGY -95.736670093721 Magnitude (Debye) : 1.67881 N 1.768489 -2.544530 3.384859 H 2.079195 -2.646027 2.441031 H 1.926232 -1.572332 3.685675 C 0.332688 -2.491067 3.127877 H 0.136301 -1.723746 2.410408 H 0.001296 -3.412303 2.749750 H -0.206385 -2.239214 4.054036 Methylamine-30water-NPT-pos-1_04380 FINAL SINGLE POINT ENERGY -95.737704482182 Magnitude (Debye) : 1.68938 N 1.767506 -2.543049 3.382770 H 2.085696 -2.642442 2.439596 H 1.925171 -1.574102 3.675972 C 0.331861 -2.487988 3.127889 H 0.124002 -1.721371 2.420319 H -0.002100 -3.417834 2.738747 H -0.209553 -2.238449 4.051524 Methylamine-30water-NPT-pos-1_04381 FINAL SINGLE POINT ENERGY -95.739668638145 Magnitude (Debye) : 1.67919 N 1.766025 -2.541136 3.381073 H 2.102388 -2.639267 2.433414 H 1.930828 -1.580151 3.666189 C 0.330654 -2.484935 3.128996 H 0.109007 -1.711505 2.422773 H -0.009033 -3.431165 2.725129 H -0.210833 -2.240104 4.047606 Methylamine-30water-NPT-pos-1_04382 FINAL SINGLE POINT ENERGY -95.741060576817 Magnitude (Debye) : 1.65077 N 1.764127 -2.538987 3.379391 H 2.126827 -2.636438 2.426163 H 1.943244 -1.587197 3.657650 C 0.328933 -2.482282 3.130680 H 0.092184 -1.695980 2.419069 H -0.017219 -3.445695 2.711608 H -0.210787 -2.244196 4.043704 Methylamine-30water-NPT-pos-1_04383 FINAL SINGLE POINT ENERGY -95.741545650672 Magnitude (Debye) : 1.61012 N 1.761943 -2.536805 3.377253 H 2.155620 -2.633851 2.422566 H 1.962119 -1.591967 3.651652 C 0.326589 -2.480177 3.132219 H 0.074949 -1.678724 2.412447 H -0.024497 -3.455281 2.700646 H -0.210291 -2.250423 4.041573 Methylamine-30water-NPT-pos-1_04384 FINAL SINGLE POINT ENERGY -95.741957466909 Magnitude (Debye) : 1.56486 N 1.759635 -2.534690 3.374312 H 2.185334 -2.631558 2.426192 H 1.986562 -1.592893 3.648999 C 0.323578 -2.478557 3.132948 H 0.058816 -1.663955 2.406564 H -0.029392 -3.455948 2.693810 H -0.210170 -2.258332 4.042719 Methylamine-30water-NPT-pos-1_04385 FINAL SINGLE POINT ENERGY -95.742941086152 Magnitude (Debye) : 1.52212 N 1.757387 -2.532584 3.370468 H 2.213210 -2.629862 2.438308 H 2.014871 -1.591022 3.649759 C 0.319927 -2.477228 3.132452 H 0.044990 -1.654832 2.404339 H -0.031293 -3.446471 2.691579 H -0.210806 -2.267519 4.047815 Methylamine-30water-NPT-pos-1_04386 FINAL SINGLE POINT ENERGY -95.744194212874 Magnitude (Debye) : 1.48644 N 1.755388 -2.530308 3.365885 H 2.237604 -2.629320 2.457612 H 2.044581 -1.589389 3.653422 C 0.315734 -2.475913 3.130669 H 0.034145 -1.652816 2.407403 H -0.030500 -3.428475 2.693296 H -0.211924 -2.277748 4.056369 Methylamine-30water-NPT-pos-1_04387 FINAL SINGLE POINT ENERGY -95.744819753529 Magnitude (Debye) : 1.45848 N 1.753784 -2.527673 3.360942 H 2.258175 -2.630692 2.480509 H 2.072875 -1.591363 3.659279 C 0.311165 -2.474287 3.127877 H 0.026332 -1.657483 2.415924 H -0.028197 -3.406276 2.697189 H -0.212687 -2.288933 4.066870 Methylamine-30water-NPT-pos-1_04388 FINAL SINGLE POINT ENERGY -95.744381265745 Magnitude (Debye) : 1.43474 N 1.752634 -2.524562 3.356119 H 2.275736 -2.634835 2.501971 H 2.097169 -1.599135 3.666769 C 0.306472 -2.472027 3.124621 H 0.020949 -1.666539 2.428579 H -0.026241 -3.386181 2.700614 H -0.212054 -2.301018 4.077330 Methylamine-30water-NPT-pos-1_04389 FINAL SINGLE POINT ENERGY -95.743566650517 Magnitude (Debye) : 1.40899 N 1.751917 -2.520985 3.351848 H 2.291548 -2.642481 2.517147 H 2.115617 -1.612918 3.675668 C 0.301962 -2.468933 3.121550 H 0.016784 -1.676085 2.442702 H -0.026548 -3.374615 2.700823 H -0.209189 -2.313868 4.085923 Methylamine-30water-NPT-pos-1_04390 FINAL SINGLE POINT ENERGY -95.743370588406 Magnitude (Debye) : 1.37516 N 1.751571 -2.517092 3.348338 H 2.306119 -2.653906 2.523344 H 2.127471 -1.630808 3.686154 C 0.297924 -2.465104 3.119205 H 0.012238 -1.681423 2.454850 H -0.030074 -3.375143 2.696233 H -0.203760 -2.327210 4.091489 Methylamine-30water-NPT-pos-1_04391 FINAL SINGLE POINT ENERGY -95.743773543352 Magnitude (Debye) : 1.33041 N 1.751541 -2.513161 3.345480 H 2.318348 -2.668608 2.521145 H 2.133168 -1.649220 3.698757 C 0.294536 -2.460969 3.117805 H 0.005844 -1.678645 2.462023 H -0.036142 -3.386353 2.687315 H -0.196068 -2.340629 4.093780 Methylamine-30water-NPT-pos-1_04392 FINAL SINGLE POINT ENERGY -95.744019305165 Magnitude (Debye) : 1.27617 N 1.751786 -2.509536 3.342921 H 2.325864 -2.685243 2.513719 H 2.134052 -1.663948 3.714127 C 0.291844 -2.457067 3.117169 H -0.003043 -1.666508 2.463183 H -0.042810 -3.402738 2.676167 H -0.187002 -2.353603 4.093483 Methylamine-30water-NPT-pos-1_04393 FINAL SINGLE POINT ENERGY -95.743753242918 Magnitude (Debye) : 1.21742 N 1.752259 -2.506520 3.340261 H 2.326278 -2.701913 2.504994 H 2.131634 -1.671840 3.732500 C 0.289794 -2.453770 3.116808 H -0.013880 -1.647186 2.459901 H -0.047900 -3.417603 2.665271 H -0.177860 -2.365557 4.092009 Methylamine-30water-NPT-pos-1_04394 FINAL SINGLE POINT ENERGY -95.743256923795 Magnitude (Debye) : 1.16115 N 1.752908 -2.504247 3.337240 H 2.318321 -2.716616 2.498021 H 2.126760 -1.672335 3.753047 C 0.288303 -2.451177 3.116144 H -0.025240 -1.625149 2.455485 H -0.049777 -3.425500 2.656529 H -0.170042 -2.375952 4.091031 Methylamine-30water-NPT-pos-1_04395 FINAL SINGLE POINT ENERGY -95.742960253560 Magnitude (Debye) : 1.11516 N 1.753674 -2.502656 3.333854 H 2.302398 -2.727690 2.494040 H 2.119348 -1.667707 3.773661 C 0.287295 -2.449199 3.114739 H -0.035462 -1.605194 2.453442 H -0.047663 -3.423376 2.650873 H -0.164668 -2.384386 4.091831 Methylamine-30water-NPT-pos-1_04396 FINAL SINGLE POINT ENERGY -95.742997251831 Magnitude (Debye) : 1.08692 N 1.754452 -2.501559 3.330341 H 2.280613 -2.734140 2.492175 H 2.108897 -1.661733 3.791524 C 0.286724 -2.447647 3.112447 H -0.043170 -1.590977 2.456354 H -0.041686 -3.410886 2.648180 H -0.162259 -2.390657 4.094731 Methylamine-30water-NPT-pos-1_04397 FINAL SINGLE POINT ENERGY -95.743106065173 Magnitude (Debye) : 1.08207 N 1.755065 -2.500749 3.327096 H 2.256348 -2.735753 2.489684 H 2.095197 -1.657867 3.804044 C 0.286574 -2.446275 3.109446 H -0.047537 -1.584314 2.465401 H -0.032853 -3.390396 2.647255 H -0.162649 -2.394777 4.098908 Methylamine-30water-NPT-pos-1_04398 FINAL SINGLE POINT ENERGY -95.742951012179 Magnitude (Debye) : 1.10248 N 1.755285 -2.500090 3.324521 H 2.233346 -2.732866 2.482991 H 2.078768 -1.657914 3.809612 C 0.286876 -2.444794 3.106185 H -0.048384 -1.584954 2.480251 H -0.022956 -3.366716 2.645895 H -0.165149 -2.396954 4.102740 Methylamine-30water-NPT-pos-1_04399 FINAL SINGLE POINT ENERGY -95.742518927039 Magnitude (Debye) : 1.14482 N 1.754901 -2.499581 3.322835 H 2.214407 -2.725785 2.469574 H 2.060932 -1.661410 3.807985 C 0.287706 -2.442931 3.103262 H -0.046225 -1.590569 2.499104 H -0.014245 -3.346108 2.641258 H -0.168870 -2.397563 4.104454 Methylamine-30water-NPT-pos-1_04400 FINAL SINGLE POINT ENERGY -95.742097142117 Magnitude (Debye) : 1.20126 N 1.753791 -2.499381 3.321929 H 2.200384 -2.714246 2.449749 H 2.043643 -1.665669 3.800311 C 0.289154 -2.440567 3.101246 H -0.042212 -1.597049 2.518919 H -0.008718 -3.334095 2.630849 H -0.173039 -2.397121 4.102766 Methylamine-30water-NPT-pos-1_04401 FINAL SINGLE POINT ENERGY -95.742001066944 Magnitude (Debye) : 1.26226 N 1.751937 -2.499761 3.321387 H 2.190305 -2.697471 2.426806 H 2.029059 -1.666624 3.788691 C 0.291250 -2.437905 3.100488 H -0.037868 -1.599443 2.536054 H -0.007216 -3.332668 2.613899 H -0.177219 -2.396256 4.097288 Methylamine-30water-NPT-pos-1_04402 FINAL SINGLE POINT ENERGY -95.742420272566 Magnitude (Debye) : 1.31995 N 1.749419 -2.500955 3.320699 H 2.182384 -2.674756 2.405335 H 2.018864 -1.660651 3.775200 C 0.293905 -2.435432 3.100975 H -0.034454 -1.593790 2.547482 H -0.009064 -3.339167 2.592025 H -0.181409 -2.395632 4.088669 Methylamine-30water-NPT-pos-1_04403 FINAL SINGLE POINT ENERGY -95.743182333435 Magnitude (Debye) : 1.37023 N 1.746394 -2.502984 3.319498 H 2.175025 -2.646039 2.389214 H 2.013570 -1.646752 3.760770 C 0.296897 -2.433634 3.102327 H -0.032234 -1.579154 2.552119 H -0.012614 -3.347992 2.568456 H -0.186013 -2.395866 4.078439 Methylamine-30water-NPT-pos-1_04404 FINAL SINGLE POINT ENERGY -95.743692485301 Magnitude (Debye) : 1.41281 N 1.743087 -2.505597 3.317688 H 2.167357 -2.612119 2.380388 H 2.012325 -1.627460 3.744940 C 0.299912 -2.432733 3.103933 H -0.030242 -1.558250 2.551240 H -0.016098 -3.353387 2.546618 H -0.191673 -2.397434 4.068582 Methylamine-30water-NPT-pos-1_04405 FINAL SINGLE POINT ENERGY -95.743620112652 Magnitude (Debye) : 1.45052 N 1.739749 -2.508361 3.315407 H 2.159348 -2.574583 2.378508 H 2.013396 -1.607581 3.726756 C 0.302619 -2.432664 3.105178 H -0.026847 -1.536030 2.547609 H -0.018202 -3.351287 2.529110 H -0.198971 -2.400645 4.060903 Methylamine-30water-NPT-pos-1_04406 FINAL SINGLE POINT ENERGY -95.743254981701 Magnitude (Debye) : 1.48816 N 1.736605 -2.510835 3.312930 H 2.151681 -2.535551 2.381203 H 2.014897 -1.591954 3.705925 C 0.304728 -2.433190 3.105627 H -0.020553 -1.517538 2.544197 H -0.018286 -3.339998 2.517262 H -0.208077 -2.405648 4.056382 Methylamine-30water-NPT-pos-1_04407 FINAL SINGLE POINT ENERGY -95.742985962667 Magnitude (Debye) : 1.53043 N 1.733825 -2.512694 3.310548 H 2.145399 -2.497335 2.384886 H 2.015338 -1.583752 3.683376 C 0.306016 -2.434003 3.105129 H -0.010521 -1.506404 2.543295 H -0.016455 -3.320285 2.510963 H -0.218531 -2.412456 4.054828 Methylamine-30water-NPT-pos-1_04408 FINAL SINGLE POINT ENERGY -95.742712591058 Magnitude (Debye) : 1.57927 N 1.731525 -2.513781 3.308452 H 2.141359 -2.462147 2.386085 H 2.013912 -1.583680 3.661232 C 0.306355 -2.434765 3.103810 H 0.003261 -1.504156 2.546128 H -0.013575 -3.295235 2.508608 H -0.229293 -2.420954 4.055029 Methylamine-30water-NPT-pos-1_04409 FINAL SINGLE POINT ENERGY -95.741960324950 Magnitude (Debye) : 1.63179 N 1.729779 -2.514108 3.306634 H 2.139673 -2.431961 2.382855 H 2.010597 -1.589874 3.642431 C 0.305730 -2.435136 3.102006 H 0.019984 -1.510004 2.552728 H -0.011181 -3.269833 2.507234 H -0.239050 -2.430900 4.055295 Methylamine-30water-NPT-pos-1_04410 FINAL SINGLE POINT ENERGY -95.740630271985 Magnitude (Debye) : 1.68035 N 1.728635 -2.513826 3.304866 H 2.139532 -2.408470 2.375471 H 2.006097 -1.598452 3.630186 C 0.304245 -2.434868 3.100162 H 0.038115 -1.520874 2.561916 H -0.011110 -3.249827 2.503185 H -0.246617 -2.441959 4.054112 Methylamine-30water-NPT-pos-1_04411 FINAL SINGLE POINT ENERGY -95.739454041471 Magnitude (Debye) : 1.71531 N 1.728120 -2.513152 3.302803 H 2.139563 -2.392961 2.365956 H 2.001500 -1.604900 3.627273 C 0.302076 -2.433958 3.098682 H 0.055589 -1.531835 2.571467 H -0.014722 -3.239619 2.493570 H -0.251265 -2.453760 4.050625 Methylamine-30water-NPT-pos-1_04412 FINAL SINGLE POINT ENERGY -95.739288240544 Magnitude (Debye) : 1.72884 N 1.728245 -2.512251 3.300139 H 2.138457 -2.386078 2.356941 H 1.997670 -1.606226 3.635193 C 0.299393 -2.432740 3.097753 H 0.070210 -1.537322 2.578692 H -0.022053 -3.240088 2.477882 H -0.252905 -2.465964 4.044883 Methylamine-30water-NPT-pos-1_04413 FINAL SINGLE POINT ENERGY -95.740089068160 Magnitude (Debye) : 1.71761 N 1.729009 -2.511142 3.296736 H 2.135491 -2.387636 2.350589 H 1.994719 -1.602742 3.653530 C 0.296302 -2.431753 3.097238 H 0.080240 -1.533329 2.581590 H -0.031669 -3.248230 2.458359 H -0.252097 -2.478292 4.037825 Methylamine-30water-NPT-pos-1_04414 FINAL SINGLE POINT ENERGY -95.740968902059 Magnitude (Debye) : 1.68324 N 1.730388 -2.509699 3.292689 H 2.130793 -2.396606 2.347879 H 1.992029 -1.597958 3.679968 C 0.292851 -2.431425 3.096713 H 0.084902 -1.519551 2.580048 H -0.041377 -3.258968 2.438711 H -0.249909 -2.490527 4.031049 Methylamine-30water-NPT-pos-1_04415 FINAL SINGLE POINT ENERGY -95.741216582846 Magnitude (Debye) : 1.63115 N 1.732293 -2.507772 3.288298 H 2.125365 -2.411290 2.348294 H 1.988781 -1.596670 3.710999 C 0.289072 -2.431874 3.095622 H 0.084383 -1.499646 2.576017 H -0.049114 -3.267393 2.422479 H -0.247581 -2.502490 4.026328 Methylamine-30water-NPT-pos-1_04416 FINAL SINGLE POINT ENERGY -95.740990113710 Magnitude (Debye) : 1.56915 N 1.734550 -2.505301 3.283986 H 2.120880 -2.429621 2.349988 H 1.984509 -1.602821 3.742899 C 0.285013 -2.432953 3.093490 H 0.079420 -1.479326 2.572469 H -0.053485 -3.270109 2.412039 H -0.246088 -2.514008 4.024948 Methylamine-30water-NPT-pos-1_04417 FINAL SINGLE POINT ENERGY -95.740991270211 Magnitude (Debye) : 1.50588 N 1.736911 -2.502366 3.280167 H 2.119217 -2.449511 2.350564 H 1.979364 -1.618200 3.772554 C 0.280748 -2.434390 3.090087 H 0.070847 -1.463973 2.572122 H -0.053944 -3.265730 2.408225 H -0.245760 -2.524872 4.027108 Methylamine-30water-NPT-pos-1_04418 FINAL SINGLE POINT ENERGY -95.741480016178 Magnitude (Debye) : 1.44879 N 1.739088 -2.499177 3.277087 H 2.121813 -2.469112 2.348392 H 1.974168 -1.641979 3.798038 C 0.276371 -2.435883 3.085481 H 0.059359 -1.457147 2.576674 H -0.050825 -3.254962 2.410243 H -0.246172 -2.534819 4.031742 Methylamine-30water-NPT-pos-1_04419 FINAL SINGLE POINT ENERGY -95.741880524988 Magnitude (Debye) : 1.40222 N 1.740805 -2.496052 3.274704 H 2.129121 -2.486921 2.343748 H 1.970323 -1.670819 3.819003 C 0.272017 -2.437132 3.080011 H 0.045414 -1.459980 2.586549 H -0.045295 -3.240538 2.415699 H -0.246384 -2.543577 4.036896 Methylamine-30water-NPT-pos-1_04420 FINAL SINGLE POINT ENERGY -95.741517356730 Magnitude (Debye) : 1.36597 N 1.741824 -2.493377 3.272693 H 2.140538 -2.501742 2.338895 H 1.969589 -1.699612 3.836706 C 0.267879 -2.437882 3.074212 H 0.029181 -1.471043 2.600899 H -0.039160 -3.226830 2.420915 H -0.245363 -2.550970 4.040466 Methylamine-30water-NPT-pos-1_04421 FINAL SINGLE POINT ENERGY -95.740751154148 Magnitude (Debye) : 1.33561 N 1.741970 -2.491521 3.270605 H 2.154837 -2.512639 2.336941 H 1.973632 -1.723142 3.853278 C 0.264199 -2.438011 3.068698 H 0.010487 -1.486538 2.617740 H -0.034380 -3.218734 2.421878 H -0.242378 -2.557041 4.040898 Methylamine-30water-NPT-pos-1_04422 FINAL SINGLE POINT ENERGY -95.740685123282 Magnitude (Debye) : 1.30518 N 1.741155 -2.490697 3.268112 H 2.170754 -2.518970 2.340355 H 1.983339 -1.738376 3.870109 C 0.261224 -2.437648 3.063974 H -0.011151 -1.501042 2.634315 H -0.032269 -3.219614 2.415896 H -0.237230 -2.562137 4.037641 Methylamine-30water-NPT-pos-1_04423 FINAL SINGLE POINT ENERGY -95.741616325153 Magnitude (Debye) : 1.27090 N 1.739388 -2.490858 3.265191 H 2.187438 -2.520452 2.349937 H 1.998244 -1.745901 3.886402 C 0.259132 -2.437195 3.060244 H -0.036255 -1.509237 2.647874 H -0.032824 -3.229416 2.403098 H -0.230326 -2.566905 4.031292 Methylamine-30water-NPT-pos-1_04424 FINAL SINGLE POINT ENERGY -95.742763322778 Magnitude (Debye) : 1.23276 N 1.736765 -2.491754 3.262133 H 2.204642 -2.517209 2.364514 H 2.016569 -1.749128 3.899385 C 0.257977 -2.437136 3.057339 H -0.064754 -1.508362 2.656749 H -0.034825 -3.244665 2.386342 H -0.222592 -2.572197 4.023447 Methylamine-30water-NPT-pos-1_04425 FINAL SINGLE POINT ENERGY -95.743332747958 Magnitude (Debye) : 1.19380 N 1.733420 -2.493083 3.259386 H 2.222639 -2.509749 2.381370 H 2.035846 -1.752088 3.905962 C 0.257679 -2.437760 3.054817 H -0.095365 -1.499772 2.661027 H -0.036569 -3.260338 2.369660 H -0.215234 -2.578897 4.016237 Methylamine-30water-NPT-pos-1_04426 FINAL SINGLE POINT ENERGY -95.743329397724 Magnitude (Debye) : 1.15896 N 1.729500 -2.494610 3.257355 H 2.241783 -2.498864 2.397293 H 2.053652 -1.757614 3.904281 C 0.258052 -2.439065 3.052174 H -0.125644 -1.488077 2.662203 H -0.036595 -3.271902 2.356620 H -0.209371 -2.587717 4.011585 Methylamine-30water-NPT-pos-1_04427 FINAL SINGLE POINT ENERGY -95.743272188540 Magnitude (Debye) : 1.13415 N 1.725164 -2.496217 3.256225 H 2.261823 -2.485516 2.409928 H 2.068146 -1.766508 3.894497 C 0.258854 -2.440860 3.049040 H -0.152717 -1.478718 2.662227 H -0.034037 -3.276461 2.349426 H -0.205636 -2.599020 4.010401 Methylamine-30water-NPT-pos-1_04428 FINAL SINGLE POINT ENERGY -95.743369706944 Magnitude (Debye) : 1.12460 N 1.720589 -2.497899 3.255883 H 2.281347 -2.470766 2.418644 H 2.078389 -1.777444 3.878847 C 0.259844 -2.442896 3.045289 H -0.174091 -1.475927 2.662715 H -0.028727 -3.273142 2.348619 H -0.203963 -2.612732 4.012144 Methylamine-30water-NPT-pos-1_04429 FINAL SINGLE POINT ENERGY -95.743327473097 Magnitude (Debye) : 1.13285 N 1.715955 -2.499737 3.255952 H 2.297886 -2.455761 2.424343 H 2.084432 -1.787358 3.861206 C 0.260828 -2.444928 3.041048 H -0.188150 -1.481755 2.664608 H -0.021190 -3.263149 2.353029 H -0.203674 -2.628377 4.015034 Methylamine-30water-NPT-pos-1_04430 FINAL SINGLE POINT ENERGY -95.742892574366 Magnitude (Debye) : 1.15760 N 1.711428 -2.501846 3.255966 H 2.308704 -2.441680 2.428453 H 2.087009 -1.792492 3.846052 C 0.261701 -2.446754 3.036660 H -0.194370 -1.495825 2.668083 H -0.012569 -3.249651 2.359892 H -0.203820 -2.645223 4.016786 Methylamine-30water-NPT-pos-1_04431 FINAL SINGLE POINT ENERGY -95.742287542418 Magnitude (Debye) : 1.19373 N 1.707171 -2.504288 3.255592 H 2.311732 -2.429590 2.431921 H 2.086740 -1.790111 3.836836 C 0.262469 -2.448267 3.032612 H -0.193408 -1.515391 2.672569 H -0.004429 -3.237265 2.365299 H -0.203570 -2.662484 4.015435 Methylamine-30water-NPT-pos-1_04432 FINAL SINGLE POINT ENERGY -95.741903398993 Magnitude (Debye) : 1.23362 N 1.703369 -2.506989 3.254780 H 2.306200 -2.420254 2.434672 H 2.083274 -1.780117 3.834543 C 0.263241 -2.449531 3.029408 H -0.187049 -1.535676 2.676802 H 0.001721 -3.230702 2.365311 H -0.202499 -2.679492 4.009892 Methylamine-30water-NPT-pos-1_04433 FINAL SINGLE POINT ENERGY -95.742001638085 Magnitude (Debye) : 1.26955 N 1.700213 -2.509732 3.253775 H 2.292818 -2.413986 2.435554 H 2.075234 -1.765203 3.837559 C 0.264159 -2.450875 3.027391 H -0.177848 -1.550821 2.679080 H 0.005094 -3.232690 2.357643 H -0.200725 -2.695808 4.000186 Methylamine-30water-NPT-pos-1_04434 FINAL SINGLE POINT ENERGY -95.742635445611 Magnitude (Debye) : 1.29642 N 1.697839 -2.512258 3.252994 H 2.273523 -2.410609 2.432676 H 2.061072 -1.749437 3.842874 C 0.265305 -2.452841 3.026585 H -0.168240 -1.555845 2.677884 H 0.006039 -3.242471 2.342866 H -0.198923 -2.711258 3.987431 Methylamine-30water-NPT-pos-1_04435 FINAL SINGLE POINT ENERGY -95.743590722082 Magnitude (Debye) : 1.31283 N 1.696286 -2.514365 3.252848 H 2.250795 -2.409560 2.424181 H 2.040023 -1.736537 3.847518 C 0.266629 -2.455938 3.026660 H -0.159378 -1.549080 2.672762 H 0.005799 -3.256287 2.324000 H -0.198212 -2.725904 3.973573 Methylamine-30water-NPT-pos-1_04436 FINAL SINGLE POINT ENERGY -95.744371177834 Magnitude (Debye) : 1.32076 N 1.695512 -2.515964 3.253580 H 2.226735 -2.410090 2.409343 H 2.012578 -1.728725 3.849485 C 0.267947 -2.460388 3.027049 H -0.150652 -1.533242 2.664795 H 0.005851 -3.269332 2.304931 H -0.199904 -2.739919 3.960893 Methylamine-30water-NPT-pos-1_04437 FINAL SINGLE POINT ENERGY -95.744564815740 Magnitude (Debye) : 1.32484 N 1.695422 -2.517083 3.255167 H 2.202377 -2.411482 2.389441 H 1.980464 -1.726219 3.848152 C 0.269019 -2.466098 3.027152 H -0.140407 -1.514031 2.656147 H 0.007355 -3.277538 2.288967 H -0.205113 -2.753408 3.951296 Methylamine-30water-NPT-pos-1_04438 FINAL SINGLE POINT ENERGY -95.744137613103 Magnitude (Debye) : 1.33181 N 1.695880 -2.517861 3.257303 H 2.177760 -2.413137 2.367672 H 1.946336 -1.727178 3.844335 C 0.269627 -2.472801 3.026520 H -0.127107 -1.497596 2.649138 H 0.010912 -3.278498 2.278094 H -0.214326 -2.766208 3.945581 Methylamine-30water-NPT-pos-1_04439 FINAL SINGLE POINT ENERGY -95.743364034034 Magnitude (Debye) : 1.34915 N 1.696706 -2.518519 3.259520 H 2.152614 -2.414525 2.348052 H 1.913248 -1.728189 3.839959 C 0.269615 -2.480192 3.024964 H -0.110051 -1.488638 2.645533 H 0.016505 -3.271755 2.272718 H -0.227151 -2.777804 3.943121 Methylamine-30water-NPT-pos-1_04440 FINAL SINGLE POINT ENERGY -95.742606350090 Magnitude (Debye) : 1.38203 N 1.697692 -2.519299 3.261376 H 2.127095 -2.415116 2.333978 H 1.883981 -1.725575 3.837164 C 0.268905 -2.488003 3.022594 H -0.089550 -1.489557 2.646239 H 0.023521 -3.258835 2.271606 H -0.242417 -2.787457 3.942154 Methylamine-30water-NPT-pos-1_04441 FINAL SINGLE POINT ENERGY -95.741876812882 Magnitude (Debye) : 1.43017 N 1.698647 -2.520355 3.262654 H 2.102158 -2.414347 2.327159 H 1.860420 -1.717291 3.836997 C 0.267511 -2.496030 3.019783 H -0.066836 -1.500189 2.651228 H 0.030839 -3.243093 2.271982 H -0.258549 -2.794482 3.940521 Methylamine-30water-NPT-pos-1_04442 FINAL SINGLE POINT ENERGY -95.740795787008 Magnitude (Debye) : 1.48722 N 1.699421 -2.521679 3.263467 H 2.079551 -2.411632 2.327133 H 1.843359 -1.704196 3.838603 C 0.265546 -2.504156 3.017074 H -0.043879 -1.517801 2.659551 H 0.037046 -3.229106 2.269999 H -0.274029 -2.798537 3.936427 Methylamine-30water-NPT-pos-1_04443 FINAL SINGLE POINT ENERGY -95.739374418666 Magnitude (Debye) : 1.54327 N 1.699907 -2.523129 3.264195 H 2.061492 -2.406416 2.331459 H 1.832752 -1.689542 3.839707 C 0.263199 -2.512414 3.015019 H -0.023125 -1.537427 2.669430 H 0.040886 -3.221284 2.261994 H -0.287769 -2.799807 3.928952 Methylamine-30water-NPT-pos-1_04444 FINAL SINGLE POINT ENERGY -95.738402075679 Magnitude (Debye) : 1.58873 N 1.700025 -2.524538 3.265304 H 2.050121 -2.398295 2.336675 H 1.828103 -1.677209 3.837950 C 0.260681 -2.521032 3.013960 H -0.007052 -1.553046 2.678628 H 0.041807 -3.221970 2.246353 H -0.299328 -2.799049 3.918289 Methylamine-30water-NPT-pos-1_04445 FINAL SINGLE POINT ENERGY -95.738554505637 Magnitude (Debye) : 1.61739 N 1.699742 -2.525797 3.267134 H 2.046819 -2.387213 2.339957 H 1.828707 -1.670077 3.832009 C 0.258164 -2.530338 3.013849 H 0.002494 -1.559900 2.685193 H 0.040244 -3.230340 2.224704 H -0.308982 -2.797511 3.905738 Methylamine-30water-NPT-pos-1_04446 FINAL SINGLE POINT ENERGY -95.739451423732 Magnitude (Debye) : 1.62761 N 1.699078 -2.526893 3.269741 H 2.051664 -2.373676 2.340689 H 1.833789 -1.669144 3.822090 C 0.255752 -2.540502 3.014252 H 0.004878 -1.557051 2.688305 H 0.037341 -3.243124 2.201250 H -0.317612 -2.796717 3.893425 Methylamine-30water-NPT-pos-1_04447 FINAL SINGLE POINT ENERGY -95.740075795665 Magnitude (Debye) : 1.62219 N 1.698099 -2.527891 3.272869 H 2.063351 -2.358831 2.340750 H 1.842578 -1.673317 3.809914 C 0.253487 -2.551360 3.014522 H 0.000712 -1.547992 2.688518 H 0.034406 -3.256392 2.180870 H -0.326336 -2.798143 3.883680 Methylamine-30water-NPT-pos-1_04448 FINAL SINGLE POINT ENERGY -95.740067002956 Magnitude (Debye) : 1.60729 N 1.696882 -2.528917 3.276059 H 2.079673 -2.344274 2.343265 H 1.854348 -1.679808 3.798303 C 0.251373 -2.562490 3.014056 H -0.008675 -1.538689 2.687184 H 0.032501 -3.267018 2.167465 H -0.335926 -2.802881 3.878172 Methylamine-30water-NPT-pos-1_04449 FINAL SINGLE POINT ENERGY -95.740022119952 Magnitude (Debye) : 1.59043 N 1.695486 -2.530105 3.278847 H 2.098224 -2.331695 2.350902 H 1.868362 -1.685236 3.790386 C 0.249375 -2.573396 3.012496 H -0.021836 -1.534914 2.685692 H 0.032260 -3.273378 2.163128 H -0.346257 -2.811421 3.877177 Methylamine-30water-NPT-pos-1_04450 FINAL SINGLE POINT ENERGY -95.740559637149 Magnitude (Debye) : 1.57756 N 1.693951 -2.531523 3.280941 H 2.117025 -2.322527 2.364690 H 1.883669 -1.687324 3.788521 C 0.247433 -2.583657 3.009827 H -0.037551 -1.540547 2.685012 H 0.033853 -3.275572 2.167856 H -0.356159 -2.823647 3.879464 Methylamine-30water-NPT-pos-1_04451 FINAL SINGLE POINT ENERGY -95.741451542821 Magnitude (Debye) : 1.57050 N 1.692318 -2.533109 3.282337 H 2.134921 -2.317695 2.383631 H 1.898857 -1.686256 3.793449 C 0.245487 -2.592975 3.006363 H -0.054962 -1.556943 2.685543 H 0.036992 -3.275445 2.179530 H -0.363791 -2.839037 3.882891 Methylamine-30water-NPT-pos-1_04452 FINAL SINGLE POINT ENERGY -95.741975282283 Magnitude (Debye) : 1.56604 N 1.690629 -2.534687 3.283305 H 2.151720 -2.317505 2.404945 H 1.912041 -1.684578 3.804249 C 0.243527 -2.601183 3.002650 H -0.073640 -1.582861 2.687099 H 0.041010 -3.276359 2.194193 H -0.367296 -2.856916 3.885283 Methylamine-30water-NPT-pos-1_04453 FINAL SINGLE POINT ENERGY -95.741969158836 Magnitude (Debye) : 1.55725 N 1.688917 -2.536056 3.284268 H 2.168022 -2.321703 2.424885 H 1.921226 -1.685736 3.819061 C 0.241628 -2.608267 2.999321 H -0.093650 -1.614682 2.688917 H 0.045084 -3.282439 2.206994 H -0.365365 -2.876666 3.885158 Methylamine-30water-NPT-pos-1_04454 FINAL SINGLE POINT ENERGY -95.742153701899 Magnitude (Debye) : 1.53634 N 1.687198 -2.537077 3.285635 H 2.184670 -2.329728 2.440055 H 1.924819 -1.692460 3.835941 C 0.239938 -2.614428 2.996883 H -0.115563 -1.647062 2.689758 H 0.048666 -3.297023 2.214022 H -0.357559 -2.897862 3.882099 Methylamine-30water-NPT-pos-1_04455 FINAL SINGLE POINT ENERGY -95.743121224010 Magnitude (Debye) : 1.49801 N 1.685497 -2.537710 3.287651 H 2.201947 -2.341046 2.448847 H 1.922007 -1.705809 3.853476 C 0.238637 -2.620108 2.995530 H -0.140207 -1.674380 2.688229 H 0.051912 -3.320871 2.214252 H -0.344385 -2.920327 3.876829 Methylamine-30water-NPT-pos-1_04456 FINAL SINGLE POINT ENERGY -95.744464417305 Magnitude (Debye) : 1.44147 N 1.683853 -2.538017 3.290303 H 2.219024 -2.355312 2.452146 H 1.912928 -1.724868 3.871114 C 0.237866 -2.625856 2.995057 H -0.168002 -1.692932 2.683395 H 0.055706 -3.351548 2.209946 H -0.327175 -2.944091 3.870992 Methylamine-30water-NPT-pos-1_04457 FINAL SINGLE POINT ENERGY -95.745242217294 Magnitude (Debye) : 1.37064 N 1.682301 -2.538147 3.293342 H 2.234133 -2.372213 2.452768 H 1.898614 -1.746973 3.889265 C 0.237676 -2.632084 2.994969 H -0.198161 -1.702697 2.675403 H 0.061202 -3.384582 2.205112 H -0.307768 -2.969246 3.866698 Methylamine-30water-NPT-pos-1_04458 FINAL SINGLE POINT ENERGY -95.745016413667 Magnitude (Debye) : 1.29275 N 1.680829 -2.538308 3.296392 H 2.245354 -2.391194 2.454068 H 1.880712 -1.768467 3.909052 C 0.238009 -2.638941 2.994692 H -0.228502 -1.707123 2.665571 H 0.069324 -3.415274 2.203527 H -0.288033 -2.995708 3.865809 Methylamine-30water-NPT-pos-1_04459 FINAL SINGLE POINT ENERGY -95.744269522644 Magnitude (Debye) : 1.21648 N 1.679359 -2.538691 3.299118 H 2.251470 -2.411292 2.458596 H 1.861008 -1.786047 3.931542 C 0.238722 -2.646396 2.993787 H -0.256105 -1.711150 2.655851 H 0.080504 -3.440029 2.207545 H -0.269372 -3.022957 3.869200 Methylamine-30water-NPT-pos-1_04460 FINAL SINGLE POINT ENERGY -95.743631151354 Magnitude (Debye) : 1.14989 N 1.677763 -2.539390 3.301393 H 2.252522 -2.431194 2.467254 H 1.840941 -1.798236 3.956636 C 0.239651 -2.654377 2.992096 H -0.278256 -1.719139 2.648138 H 0.094651 -3.456984 2.217721 H -0.252448 -3.049896 3.876345 Methylamine-30water-NPT-pos-1_04461 FINAL SINGLE POINT ENERGY -95.743089485319 Magnitude (Debye) : 1.09873 N 1.675881 -2.540362 3.303382 H 2.249976 -2.449420 2.479030 H 1.821427 -1.805943 3.982452 C 0.240659 -2.662847 2.989767 H -0.293103 -1.733723 2.643800 H 0.111210 -3.466252 2.232806 H -0.237299 -3.074964 3.885508 Methylamine-30water-NPT-pos-1_04462 FINAL SINGLE POINT ENERGY -95.742263813890 Magnitude (Debye) : 1.06527 N 1.673543 -2.541472 3.305484 H 2.246400 -2.464549 2.491377 H 1.803031 -1.811594 4.005849 C 0.241686 -2.671798 2.987204 H -0.299979 -1.755414 2.643439 H 0.129273 -3.469943 2.249913 H -0.223702 -3.096496 3.894414 Methylamine-30water-NPT-pos-1_04463 FINAL SINGLE POINT ENERGY -95.741149445435 Magnitude (Debye) : 1.04821 N 1.670612 -2.542591 3.308160 H 2.244601 -2.475444 2.501321 H 1.786240 -1.817603 4.023707 C 0.242771 -2.681232 2.984958 H -0.299530 -1.782569 2.646792 H 0.147746 -3.471847 2.264957 H -0.211537 -3.113158 3.901020 Methylamine-30water-NPT-pos-1_04464 FINAL SINGLE POINT ENERGY -95.740241865435 Magnitude (Debye) : 1.04333 N 1.667058 -2.543667 3.311731 H 2.246382 -2.481407 2.507111 H 1.771575 -1.825175 4.034100 C 0.244053 -2.691202 2.983595 H -0.293703 -1.811568 2.652714 H 0.165575 -3.476422 2.273648 H -0.200995 -3.124299 3.904063 Methylamine-30water-NPT-pos-1_04465 FINAL SINGLE POINT ENERGY -95.739989010909 Magnitude (Debye) : 1.04549 N 1.663012 -2.544754 3.316235 H 2.251618 -2.482226 2.509383 H 1.759580 -1.833797 4.036924 C 0.245742 -2.701883 2.983520 H -0.285433 -1.837444 2.659339 H 0.181990 -3.486959 2.273115 H -0.192629 -3.130117 3.903334 Methylamine-30water-NPT-pos-1_04466 FINAL SINGLE POINT ENERGY -95.740388431086 Magnitude (Debye) : 1.05072 N 1.658732 -2.546009 3.321426 H 2.258416 -2.478112 2.510838 H 1.750712 -1.841324 4.033947 C 0.248046 -2.713586 2.984805 H -0.277768 -1.855334 2.664578 H 0.196585 -3.503835 2.263344 H -0.187323 -3.131654 3.899708 Methylamine-30water-NPT-pos-1_04467 FINAL SINGLE POINT ENERGY -95.741149786286 Magnitude (Debye) : 1.05739 N 1.654516 -2.547631 3.326903 H 2.264194 -2.469594 2.514710 H 1.745225 -1.844629 4.028214 C 0.251078 -2.726589 2.987128 H -0.272524 -1.862647 2.666930 H 0.209201 -3.524363 2.247232 H -0.186175 -3.130594 3.894936 Methylamine-30water-NPT-pos-1_04468 FINAL SINGLE POINT ENERGY -95.742005281314 Magnitude (Debye) : 1.06600 N 1.650612 -2.549783 3.332307 H 2.266863 -2.457407 2.523202 H 1.743017 -1.840890 4.022744 C 0.254782 -2.740916 2.989889 H -0.269363 -1.860568 2.666139 H 0.219759 -3.544353 2.229178 H -0.190276 -3.128877 3.891140 Methylamine-30water-NPT-pos-1_04469 FINAL SINGLE POINT ENERGY -95.742738396019 Magnitude (Debye) : 1.07877 N 1.647181 -2.552494 3.337510 H 2.265547 -2.442356 2.536617 H 1.743468 -1.829149 4.018978 C 0.258945 -2.756287 2.992442 H -0.266201 -1.853474 2.663106 H 0.228206 -3.559969 2.213439 H -0.200314 -3.128180 3.889973 Methylamine-30water-NPT-pos-1_04470 FINAL SINGLE POINT ENERGY -95.743161608439 Magnitude (Debye) : 1.09920 N 1.644299 -2.555627 3.342681 H 2.260778 -2.425204 2.553219 H 1.745399 -1.811100 4.016135 C 0.263271 -2.772251 2.994329 H -0.260525 -1.846835 2.659210 H 0.234533 -3.568871 2.203056 H -0.216128 -3.129481 3.891748 Methylamine-30water-NPT-pos-1_04471 FINAL SINGLE POINT ENERGY -95.743201646553 Magnitude (Debye) : 1.13121 N 1.641971 -2.558934 3.348202 H 2.254191 -2.406596 2.569756 H 1.747225 -1.790366 4.012065 C 0.267445 -2.788330 2.995401 H -0.250507 -1.845291 2.655668 H 0.238813 -3.570630 2.199377 H -0.236475 -3.132929 3.895121 Methylamine-30water-NPT-pos-1_04472 FINAL SINGLE POINT ENERGY -95.743039785430 Magnitude (Debye) : 1.17776 N 1.640183 -2.562173 3.354485 H 2.247710 -2.387123 2.582629 H 1.747287 -1.770889 4.004748 C 0.271182 -2.804085 2.995815 H -0.235481 -1.851667 2.653198 H 0.241215 -3.566780 2.201882 H -0.259224 -3.138101 3.897606 Methylamine-30water-NPT-pos-1_04473 FINAL SINGLE POINT ENERGY -95.742849465458 Magnitude (Debye) : 1.23903 N 1.638964 -2.565182 3.361793 H 2.242422 -2.367537 2.589457 H 1.744156 -1.755515 3.993342 C 0.274268 -2.819128 2.995951 H -0.215985 -1.866659 2.651910 H 0.242002 -3.560613 2.208233 H -0.281900 -3.144415 3.896598 Methylamine-30water-NPT-pos-1_04474 FINAL SINGLE POINT ENERGY -95.742550979457 Magnitude (Debye) : 1.31108 N 1.638431 -2.567906 3.370141 H 2.237843 -2.349017 2.590145 H 1.736841 -1.745245 3.978491 C 0.276596 -2.833156 2.996291 H -0.193625 -1.888801 2.651283 H 0.241528 -3.556590 2.214753 H -0.302285 -3.151457 3.890283 Methylamine-30water-NPT-pos-1_04475 FINAL SINGLE POINT ENERGY -95.742081524134 Magnitude (Debye) : 1.38638 N 1.638753 -2.570388 3.379308 H 2.232214 -2.333175 2.586707 H 1.724863 -1.739073 3.962127 C 0.278189 -2.846021 2.997265 H -0.170854 -1.914620 2.650167 H 0.240261 -3.559062 2.217656 H -0.318866 -3.159134 3.878160 Methylamine-30water-NPT-pos-1_04476 FINAL SINGLE POINT ENERGY -95.741623878308 Magnitude (Debye) : 1.45609 N 1.640059 -2.572752 3.388940 H 2.223565 -2.321716 2.582090 H 1.708214 -1.734402 3.946934 C 0.279197 -2.857826 2.999075 H -0.150565 -1.939257 2.646911 H 0.238814 -3.570510 2.214881 H -0.331113 -3.167699 3.861189 Methylamine-30water-NPT-pos-1_04477 FINAL SINGLE POINT ENERGY -95.741420976279 Magnitude (Debye) : 1.51285 N 1.642363 -2.575153 3.398685 H 2.210735 -2.315970 2.578892 H 1.687217 -1.728128 3.935496 C 0.279852 -2.868901 3.001571 H -0.135369 -1.957905 2.639795 H 0.237965 -3.590371 2.207335 H -0.339567 -3.177700 3.841667 Methylamine-30water-NPT-pos-1_04478 FINAL SINGLE POINT ENERGY -95.741535545952 Magnitude (Debye) : 1.55274 N 1.645533 -2.577690 3.408319 H 2.193873 -2.316520 2.578534 H 1.662380 -1.718267 3.929273 C 0.280393 -2.879612 3.004270 H -0.126677 -1.967914 2.627811 H 0.238560 -3.615496 2.198371 H -0.345689 -3.189830 3.822796 Methylamine-30water-NPT-pos-1_04479 FINAL SINGLE POINT ENERGY -95.741600345768 Magnitude (Debye) : 1.57612 N 1.649298 -2.580336 3.417817 H 2.174441 -2.323028 2.580918 H 1.634410 -1.705249 3.927960 C 0.280993 -2.890137 3.006536 H -0.124163 -1.970252 2.611367 H 0.241367 -3.641747 2.192042 H -0.351353 -3.204652 3.807852 Methylamine-30water-NPT-pos-1_04480 FINAL SINGLE POINT ENERGY -95.741217876360 Magnitude (Debye) : 1.58739 N 1.653274 -2.582946 3.427330 H 2.154864 -2.334305 2.584538 H 1.604369 -1.691827 3.929763 C 0.281709 -2.900425 3.007794 H -0.126103 -1.968973 2.592276 H 0.246947 -3.665506 2.191535 H -0.357993 -3.222217 3.799080 Methylamine-30water-NPT-pos-1_04481 FINAL SINGLE POINT ENERGY -95.740504074827 Magnitude (Debye) : 1.59356 N 1.657015 -2.585339 3.437087 H 2.137881 -2.348619 2.587145 H 1.573754 -1.681657 3.932356 C 0.282486 -2.910311 3.007734 H -0.130278 -1.969203 2.573037 H 0.255617 -3.684518 2.198414 H -0.365819 -3.241761 3.796811 Methylamine-30water-NPT-pos-1_04482 FINAL SINGLE POINT ENERGY -95.739929732119 Magnitude (Debye) : 1.60176 N 1.660105 -2.587384 3.447245 H 2.125702 -2.364220 2.586995 H 1.544344 -1.677652 3.933825 C 0.283190 -2.919651 3.006384 H -0.134763 -1.975254 2.555997 H 0.267461 -3.698206 2.212428 H -0.373654 -3.261733 3.799458 Methylamine-30water-NPT-pos-1_04483 FINAL SINGLE POINT ENERGY -95.739720897595 Magnitude (Debye) : 1.61643 N 1.662237 -2.589046 3.457779 H 2.119298 -2.379828 2.584149 H 1.517891 -1.680913 3.933241 C 0.283678 -2.928368 3.004071 H -0.138326 -1.989615 2.542792 H 0.282378 -3.707717 2.231617 H -0.379536 -3.280189 3.804367 Methylamine-30water-NPT-pos-1_04484 FINAL SINGLE POINT ENERGY -95.739614190907 Magnitude (Debye) : 1.63751 N 1.663256 -2.590399 3.468435 H 2.118298 -2.394765 2.580840 H 1.495789 -1.690303 3.930851 C 0.283869 -2.936442 3.001314 H -0.140557 -2.012601 2.534055 H 0.300157 -3.715694 2.252661 H -0.381591 -3.295331 3.808895 Methylamine-30water-NPT-pos-1_04485 FINAL SINGLE POINT ENERGY -95.739330153837 Magnitude (Debye) : 1.66031 N 1.663128 -2.591632 3.478803 H 2.121526 -2.408742 2.580527 H 1.478832 -1.702591 3.928004 C 0.283790 -2.943920 2.998685 H -0.141896 -2.042335 2.529271 H 0.320546 -3.725597 2.271658 H -0.378688 -3.305928 3.811201 Methylamine-30water-NPT-pos-1_04486 FINAL SINGLE POINT ENERGY -95.739035901685 Magnitude (Debye) : 1.67729 N 1.661895 -2.593011 3.488435 H 2.127735 -2.421547 2.586368 H 1.467165 -1.713271 3.926753 C 0.283601 -2.950969 2.996665 H -0.143580 -2.074989 2.526758 H 0.343273 -3.740380 2.285418 H -0.370754 -3.311558 3.810639 Methylamine-30water-NPT-pos-1_04487 FINAL SINGLE POINT ENERGY -95.739176406237 Magnitude (Debye) : 1.68109 N 1.659614 -2.594782 3.496990 H 2.136138 -2.432858 2.600024 H 1.460543 -1.718213 3.929061 C 0.283597 -2.957934 2.995506 H -0.147380 -2.105546 2.523932 H 0.367923 -3.760962 2.292792 H -0.358838 -3.312688 3.807862 Methylamine-30water-NPT-pos-1_04488 FINAL SINGLE POINT ENERGY -95.739955412462 Magnitude (Debye) : 1.66727 N 1.656307 -2.597049 3.504348 H 2.146662 -2.442200 2.621111 H 1.458795 -1.715683 3.935829 C 0.284159 -2.965266 2.995164 H -0.154919 -2.129409 2.518115 H 0.393743 -3.785595 2.295053 H -0.344975 -3.310591 3.804708 Methylamine-30water-NPT-pos-1_04489 FINAL SINGLE POINT ENERGY -95.741055256106 Magnitude (Debye) : 1.63536 N 1.651942 -2.599698 3.510645 H 2.159945 -2.448999 2.647307 H 1.462059 -1.707315 3.946415 C 0.285650 -2.973310 2.995312 H -0.166670 -2.144470 2.507765 H 0.419589 -3.810704 2.295013 H -0.331794 -3.307038 3.803721 Methylamine-30water-NPT-pos-1_04490 FINAL SINGLE POINT ENERGY -95.742044423849 Magnitude (Debye) : 1.58844 N 1.646466 -2.602456 3.516197 H 2.177018 -2.452730 2.675148 H 1.470536 -1.697171 3.959043 C 0.288280 -2.982120 2.995472 H -0.181321 -2.152192 2.493335 H 0.444105 -3.832469 2.295653 H -0.321779 -3.303763 3.807209 Methylamine-30water-NPT-pos-1_04491 FINAL SINGLE POINT ENERGY -95.742874580017 Magnitude (Debye) : 1.53247 N 1.639890 -2.605010 3.521334 H 2.198604 -2.453171 2.701453 H 1.484005 -1.689715 3.971724 C 0.292039 -2.991492 2.995210 H -0.196188 -2.156640 2.476971 H 0.466009 -3.848100 2.299146 H -0.316353 -3.301871 3.816051 Methylamine-30water-NPT-pos-1_04492 FINAL SINGLE POINT ENERGY -95.743648125989 Magnitude (Debye) : 1.47531 N 1.632368 -2.607109 3.526253 H 2.224210 -2.450668 2.724777 H 1.501524 -1.688131 3.983036 C 0.296710 -3.001101 2.994330 H -0.208298 -2.162410 2.461396 H 0.484346 -3.856500 2.306408 H -0.315315 -3.301550 3.828964 Methylamine-30water-NPT-pos-1_04493 FINAL SINGLE POINT ENERGY -95.744183905849 Magnitude (Debye) : 1.42445 N 1.624224 -2.608609 3.530955 H 2.251706 -2.446238 2.745837 H 1.521444 -1.693481 3.992534 C 0.301951 -3.010610 2.992922 H -0.215342 -2.173003 2.448878 H 0.498652 -3.858465 2.316992 H -0.317074 -3.302280 3.842870 Methylamine-30water-NPT-pos-1_04494 FINAL SINGLE POINT ENERGY -95.744170151460 Magnitude (Debye) : 1.38406 N 1.615895 -2.609490 3.535292 H 2.277840 -2.441376 2.766590 H 1.541643 -1.704557 4.000864 C 0.307393 -3.019689 2.991298 H -0.216150 -2.190085 2.440662 H 0.509038 -3.856590 2.329178 H -0.319492 -3.303324 3.854096 Methylamine-30water-NPT-pos-1_04495 FINAL SINGLE POINT ENERGY -95.743623634556 Magnitude (Debye) : 1.35355 N 1.607838 -2.609853 3.539069 H 2.299343 -2.437685 2.788800 H 1.559863 -1.718306 4.009623 C 0.312719 -3.028046 2.989872 H -0.210830 -2.213315 2.436753 H 0.516150 -3.854788 2.340339 H -0.320727 -3.304158 3.859615 Methylamine-30water-NPT-pos-1_04496 FINAL SINGLE POINT ENERGY -95.743010110370 Magnitude (Debye) : 1.32850 N 1.600437 -2.609872 3.542143 H 2.313944 -2.436485 2.813023 H 1.574057 -1.730913 4.020856 C 0.317738 -3.035484 2.989037 H -0.200739 -2.240440 2.435876 H 0.520950 -3.857201 2.347758 H -0.319772 -3.304691 3.857825 Methylamine-30water-NPT-pos-1_04497 FINAL SINGLE POINT ENERGY -95.742745833681 Magnitude (Debye) : 1.30301 N 1.593959 -2.609699 3.544512 H 2.320982 -2.438509 2.838252 H 1.582626 -1.739462 4.036176 C 0.322418 -3.042019 2.989037 H -0.188261 -2.267655 2.435617 H 0.524319 -3.866578 2.349823 H -0.316691 -3.305312 3.848859 Methylamine-30water-NPT-pos-1_04498 FINAL SINGLE POINT ENERGY -95.742724905228 Magnitude (Debye) : 1.27211 N 1.588538 -2.609377 3.546377 H 2.321582 -2.443717 2.862043 H 1.584498 -1.743397 4.055848 C 0.326889 -3.047929 2.989876 H -0.176258 -2.290476 2.432925 H 0.526704 -3.882960 2.346931 H -0.312650 -3.306826 3.834544 Methylamine-30water-NPT-pos-1_04499 FINAL SINGLE POINT ENERGY -95.742653205959 Magnitude (Debye) : 1.23359 N 1.584184 -2.608834 3.548125 H 2.318388 -2.451298 2.881042 H 1.579134 -1.744698 4.078495 C 0.331361 -3.053640 2.991276 H -0.167058 -2.305285 2.425168 H 0.528098 -3.903714 2.341331 H -0.309714 -3.310274 3.818005 Methylamine-30water-NPT-pos-1_04500 FINAL SINGLE POINT ENERGY -95.742636796435 Magnitude (Debye) : 1.18863 N 1.580827 -2.607953 3.550217 H 2.314628 -2.459912 2.891996 H 1.566577 -1.746628 4.101670 C 0.335975 -3.059491 2.992736 H -0.161379 -2.310992 2.411454 H 0.528322 -3.924870 2.336026 H -0.310296 -3.316617 3.802790 Methylamine-30water-NPT-pos-1_04501 FINAL SINGLE POINT ENERGY -95.742967177220 Magnitude (Debye) : 1.14151 N 1.578391 -2.606662 3.553007 H 2.312573 -2.468127 2.893149 H 1.547484 -1.752092 4.122826 C 0.340692 -3.065601 2.993682 H -0.158020 -2.309548 2.393219 H 0.527327 -3.942681 2.333615 H -0.316201 -3.326300 3.791578 Methylamine-30water-NPT-pos-1_04502 FINAL SINGLE POINT ENERGY -95.743507719797 Magnitude (Debye) : 1.09877 N 1.576866 -2.604983 3.556611 H 2.312240 -2.474802 2.885324 H 1.523049 -1.762505 4.140134 C 0.345274 -3.071890 2.993672 H -0.154665 -2.304825 2.373534 H 0.525357 -3.954667 2.335606 H -0.327648 -3.338896 3.785035 Methylamine-30water-NPT-pos-1_04503 FINAL SINGLE POINT ENERGY -95.743722763162 Magnitude (Debye) : 1.06804 N 1.576306 -2.603059 3.560874 H 2.311473 -2.479177 2.871776 H 1.494786 -1.777345 4.152945 C 0.349346 -3.078185 2.992531 H -0.149036 -2.300885 2.355775 H 0.522967 -3.960085 2.342176 H -0.342970 -3.353078 3.781645 Methylamine-30water-NPT-pos-1_04504 FINAL SINGLE POINT ENERGY -95.743301422648 Magnitude (Debye) : 1.05649 N 1.576740 -2.601145 3.565461 H 2.307371 -2.480710 2.856878 H 1.464254 -1.794294 4.161879 C 0.352517 -3.084277 2.990355 H -0.139671 -2.300765 2.342558 H 0.520986 -3.960045 2.352177 H -0.359285 -3.366998 3.778668 Methylamine-30water-NPT-pos-1_04505 FINAL SINGLE POINT ENERGY -95.742477617556 Magnitude (Debye) : 1.06882 N 1.578103 -2.599563 3.569991 H 2.297820 -2.478897 2.844561 H 1.432804 -1.809963 4.168450 C 0.354490 -3.089941 2.987433 H -0.126198 -2.305937 2.335213 H 0.520431 -3.957316 2.363338 H -0.373587 -3.378824 3.773429 Methylamine-30water-NPT-pos-1_04506 FINAL SINGLE POINT ENERGY -95.741805881263 Magnitude (Debye) : 1.10532 N 1.580194 -2.598608 3.574181 H 2.282357 -2.473166 2.837221 H 1.401522 -1.821194 4.174189 C 0.355135 -3.094970 2.984144 H -0.109337 -2.316175 2.333590 H 0.522360 -3.955656 2.372784 H -0.383648 -3.387180 3.764244 Methylamine-30water-NPT-pos-1_04507 FINAL SINGLE POINT ENERGY -95.741522999901 Magnitude (Debye) : 1.16156 N 1.582677 -2.598455 3.577967 H 2.262362 -2.462833 2.835185 H 1.371424 -1.826440 4.179620 C 0.354527 -3.099275 2.980854 H -0.090764 -2.329617 2.336051 H 0.527629 -3.958527 2.377975 H -0.388511 -3.391403 3.750828 Methylamine-30water-NPT-pos-1_04508 FINAL SINGLE POINT ENERGY -95.741311408716 Magnitude (Debye) : 1.22977 N 1.585102 -2.599116 3.581537 H 2.240744 -2.447111 2.836716 H 1.343719 -1.826332 4.183828 C 0.352964 -3.102985 2.977817 H -0.072829 -2.343058 2.339667 H 0.536589 -3.967495 2.377780 H -0.388664 -3.391642 3.734361 Methylamine-30water-NPT-pos-1_04509 FINAL SINGLE POINT ENERGY -95.740916289545 Magnitude (Debye) : 1.30093 N 1.586976 -2.600489 3.585233 H 2.221060 -2.425208 2.838772 H 1.319777 -1.823003 4.185042 C 0.350925 -3.106454 2.975086 H -0.058001 -2.352746 2.340864 H 0.548863 -3.981391 2.372984 H -0.385963 -3.388811 3.717285 Methylamine-30water-NPT-pos-1_04510 FINAL SINGLE POINT ENERGY -95.740783925792 Magnitude (Debye) : 1.36679 N 1.587896 -2.602430 3.589349 H 2.206018 -2.396661 2.838662 H 1.300788 -1.818822 4.181708 C 0.348975 -3.110101 2.972494 H -0.048053 -2.355815 2.336676 H 0.563400 -3.996921 2.365797 H -0.383221 -3.384349 3.702798 Methylamine-30water-NPT-pos-1_04511 FINAL SINGLE POINT ENERGY -95.741369793978 Magnitude (Debye) : 1.42207 N 1.587668 -2.604786 3.593934 H 2.196060 -2.361899 2.835921 H 1.287377 -1.815374 4.173318 C 0.347598 -3.114182 2.969692 H -0.043319 -2.351806 2.326133 H 0.578768 -4.010188 2.358805 H -0.383306 -3.379758 3.693870 Methylamine-30water-NPT-pos-1_04512 FINAL SINGLE POINT ENERGY -95.742303228421 Magnitude (Debye) : 1.46572 N 1.586330 -2.607403 3.598729 H 2.189232 -2.322689 2.832808 H 1.279366 -1.813020 4.160727 C 0.347055 -3.118686 2.966285 H -0.042629 -2.343063 2.310732 H 0.593520 -4.018081 2.354082 H -0.387866 -3.376030 3.691967 Methylamine-30water-NPT-pos-1_04513 FINAL SINGLE POINT ENERGY -95.742876620676 Magnitude (Debye) : 1.50052 N 1.584060 -2.610126 3.603288 H 2.182531 -2.281991 2.832924 H 1.275771 -1.810971 4.146002 C 0.347332 -3.123392 2.962016 H -0.044000 -2.333587 2.293567 H 0.606489 -4.019078 2.352715 H -0.396405 -3.373313 3.696214 Methylamine-30water-NPT-pos-1_04514 FINAL SINGLE POINT ENERGY -95.742839281677 Magnitude (Debye) : 1.53113 N 1.581057 -2.612809 3.607159 H 2.173494 -2.243267 2.839268 H 1.275029 -1.807813 4.131909 C 0.348198 -3.127984 2.956871 H -0.045470 -2.327370 2.277935 H 0.616997 -4.013551 2.354636 H -0.406487 -3.371076 3.703696 Methylamine-30water-NPT-pos-1_04515 FINAL SINGLE POINT ENERGY -95.742465309179 Magnitude (Debye) : 1.56160 N 1.577454 -2.615308 3.610033 H 2.161111 -2.209646 2.852983 H 1.275411 -1.802386 4.121137 C 0.349327 -3.132103 2.951064 H -0.045632 -2.327227 2.266314 H 0.624965 -4.003740 2.358636 H -0.414898 -3.368586 3.710684 Methylamine-30water-NPT-pos-1_04516 FINAL SINGLE POINT ENERGY -95.742098696325 Magnitude (Debye) : 1.59327 N 1.573283 -2.617460 3.611834 H 2.146059 -2.183245 2.872959 H 1.275467 -1.794718 4.115564 C 0.350415 -3.135401 2.944952 H -0.043839 -2.334290 2.259879 H 0.630909 -3.993361 2.362617 H -0.418894 -3.365357 3.713929 Methylamine-30water-NPT-pos-1_04517 FINAL SINGLE POINT ENERGY -95.741852127771 Magnitude (Debye) : 1.62374 N 1.568475 -2.619093 3.612739 H 2.130537 -2.164740 2.896035 H 1.274273 -1.786424 4.115897 C 0.351266 -3.137616 2.938942 H -0.040249 -2.347892 2.258333 H 0.635720 -3.986635 2.364209 H -0.416997 -3.361372 3.711480 Methylamine-30water-NPT-pos-1_04518 FINAL SINGLE POINT ENERGY -95.741698946966 Magnitude (Debye) : 1.64752 N 1.562892 -2.620059 3.613115 H 2.117773 -2.153326 2.917699 H 1.271394 -1.780223 4.121825 C 0.351855 -3.138687 2.933375 H -0.035799 -2.365658 2.259904 H 0.640198 -3.986739 2.361764 H -0.409329 -3.357135 3.703044 Methylamine-30water-NPT-pos-1_04519 FINAL SINGLE POINT ENERGY -95.741638239224 Magnitude (Debye) : 1.65775 N 1.556406 -2.620270 3.613378 H 2.111034 -2.147280 2.933451 H 1.266688 -1.778921 4.132435 C 0.352367 -3.138835 2.928423 H -0.032046 -2.383868 2.261570 H 0.644565 -3.994367 2.355245 H -0.397645 -3.353612 3.690039 Methylamine-30water-NPT-pos-1_04520 FINAL SINGLE POINT ENERGY -95.741830365396 Magnitude (Debye) : 1.64843 N 1.548987 -2.619681 3.613821 H 2.112219 -2.145137 2.940637 H 1.260146 -1.784450 4.146623 C 0.353162 -3.138515 2.924033 H -0.030764 -2.398369 2.259781 H 0.648335 -4.007454 2.346296 H -0.385060 -3.352081 3.675322 Methylamine-30water-NPT-pos-1_04521 FINAL SINGLE POINT ENERGY -95.742456916643 Magnitude (Debye) : 1.61597 N 1.540777 -2.618254 3.614488 H 2.120759 -2.146737 2.939767 H 1.251821 -1.797313 4.163396 C 0.354633 -3.138207 2.919944 H -0.033221 -2.406102 2.251809 H 0.650656 -4.022283 2.337422 H -0.375315 -3.353844 3.662406 Methylamine-30water-NPT-pos-1_04522 FINAL SINGLE POINT ENERGY -95.743437320710 Magnitude (Debye) : 1.56005 N 1.532081 -2.615978 3.615195 H 2.133802 -2.153137 2.934177 H 1.241777 -1.816461 4.182104 C 0.357005 -3.138213 2.915772 H -0.039451 -2.406545 2.237157 H 0.650802 -4.035046 2.330933 H -0.371459 -3.359780 3.654080 Methylamine-30water-NPT-pos-1_04523 FINAL SINGLE POINT ENERGY -95.744311627752 Magnitude (Debye) : 1.48399 N 1.523270 -2.612931 3.615649 H 2.147565 -2.165534 2.928335 H 1.230076 -1.839571 4.202554 C 0.360188 -3.138593 2.911167 H -0.048125 -2.401900 2.217906 H 0.648509 -4.042985 2.328259 H -0.374466 -3.369886 3.650987 Methylamine-30water-NPT-pos-1_04524 FINAL SINGLE POINT ENERGY -95.744621034089 Magnitude (Debye) : 1.39476 N 1.514680 -2.609297 3.615590 H 2.158804 -2.184216 2.926099 H 1.216850 -1.863744 4.224846 C 0.363780 -3.139237 2.905955 H -0.057144 -2.395834 2.197671 H 0.644098 -4.044959 2.329682 H -0.382775 -3.383141 3.651228 Methylamine-30water-NPT-pos-1_04525 FINAL SINGLE POINT ENERGY -95.744269429051 Magnitude (Debye) : 1.30179 N 1.506528 -2.605327 3.614894 H 2.165768 -2.208099 2.929663 H 1.202482 -1.886472 4.248882 C 0.367202 -3.139958 2.900178 H -0.064444 -2.391899 2.180117 H 0.638462 -4.041604 2.334318 H -0.393181 -3.397814 3.651378 Methylamine-30water-NPT-pos-1_04526 FINAL SINGLE POINT ENERGY -95.743417670867 Magnitude (Debye) : 1.21454 N 1.498877 -2.601277 3.613655 H 2.168617 -2.234765 2.939121 H 1.187798 -1.906439 4.273795 C 0.369874 -3.140548 2.894037 H -0.068559 -2.392526 2.167913 H 0.632963 -4.035199 2.340299 H -0.402289 -3.412026 3.648031 Methylamine-30water-NPT-pos-1_04527 FINAL SINGLE POINT ENERGY -95.742336101261 Magnitude (Debye) : 1.14016 N 1.491626 -2.597374 3.612186 H 2.169426 -2.260848 2.952544 H 1.174059 -1.923649 4.297779 C 0.371347 -3.140817 2.887814 H -0.068877 -2.398627 2.162251 H 0.629213 -4.029097 2.345182 H -0.407631 -3.424225 3.638918 Methylamine-30water-NPT-pos-1_04528 FINAL SINGLE POINT ENERGY -95.741458854933 Magnitude (Debye) : 1.08228 N 1.484559 -2.593805 3.610932 H 2.171560 -2.282727 2.966694 H 1.162666 -1.938823 4.318535 C 0.371383 -3.140663 2.881783 H -0.065724 -2.409522 2.162674 H 0.628718 -4.026583 2.346670 H -0.408217 -3.433473 3.623394 Methylamine-30water-NPT-pos-1_04529 FINAL SINGLE POINT ENERGY -95.741150009993 Magnitude (Debye) : 1.04085 N 1.477470 -2.590710 3.610274 H 2.178122 -2.297519 2.978586 H 1.154712 -1.952574 4.334113 C 0.370015 -3.140159 2.876120 H -0.060350 -2.423021 2.167080 H 0.632449 -4.029404 2.343485 H -0.404688 -3.439589 3.602520 Methylamine-30water-NPT-pos-1_04530 FINAL SINGLE POINT ENERGY -95.741124385739 Magnitude (Debye) : 1.01278 N 1.470314 -2.588163 3.610349 H 2.189930 -2.303947 2.987280 H 1.150645 -1.964809 4.343648 C 0.367558 -3.139587 2.870849 H -0.054729 -2.435744 2.171994 H 0.640525 -4.036836 2.335879 H -0.399233 -3.443192 3.578895 Methylamine-30water-NPT-pos-1_04531 FINAL SINGLE POINT ENERGY -95.740850636100 Magnitude (Debye) : 0.99350 N 1.463276 -2.586183 3.610991 H 2.204660 -2.302497 2.994398 H 1.150126 -1.974550 4.347700 C 0.364541 -3.139356 2.865846 H -0.051056 -2.443964 2.173386 H 0.652232 -4.046037 2.325392 H -0.395164 -3.445580 3.556172 Methylamine-30water-NPT-pos-1_04532 FINAL SINGLE POINT ENERGY -95.740612493864 Magnitude (Debye) : 0.97914 N 1.456685 -2.584775 3.611848 H 2.218065 -2.294767 3.002837 H 1.152137 -1.980152 4.348057 C 0.361531 -3.139816 2.860872 H -0.050892 -2.445030 2.168179 H 0.666313 -4.053358 2.314089 H -0.395934 -3.448316 3.538032 Methylamine-30water-NPT-pos-1_04533 FINAL SINGLE POINT ENERGY -95.741139775004 Magnitude (Debye) : 0.96836 N 1.450850 -2.583947 3.612574 H 2.226060 -2.282603 3.014956 H 1.155307 -1.979928 4.346975 C 0.358918 -3.141107 2.855639 H -0.054381 -2.438742 2.155754 H 0.681352 -4.055673 2.303806 H -0.403630 -3.452525 3.526737 Methylamine-30water-NPT-pos-1_04534 FINAL SINGLE POINT ENERGY -95.742377359605 Magnitude (Debye) : 0.96309 N 1.445941 -2.583687 3.612991 H 2.226248 -2.267474 3.031461 H 1.158351 -1.972989 4.346028 C 0.356765 -3.143118 2.849916 H -0.060189 -2.427520 2.138263 H 0.696092 -4.051196 2.295701 H -0.417732 -3.458294 3.522038 Methylamine-30water-NPT-pos-1_04535 FINAL SINGLE POINT ENERGY -95.743412693011 Magnitude (Debye) : 0.96801 N 1.441928 -2.583931 3.613168 H 2.218548 -2.250125 3.051104 H 1.160394 -1.959892 4.345240 C 0.354850 -3.145569 2.843610 H -0.066225 -2.415191 2.119466 H 0.709659 -4.039825 2.290048 H -0.435198 -3.464674 3.521360 Methylamine-30water-NPT-pos-1_04536 FINAL SINGLE POINT ENERGY -95.743541454433 Magnitude (Debye) : 0.98876 N 1.438605 -2.584571 3.613403 H 2.205116 -2.230471 3.070957 H 1.160965 -1.942609 4.343152 C 0.352824 -3.148092 2.836798 H -0.070508 -2.405437 2.103171 H 0.721726 -4.023166 2.286207 H -0.451840 -3.470279 3.521119 Methylamine-30water-NPT-pos-1_04537 FINAL SINGLE POINT ENERGY -95.743013984816 Magnitude (Debye) : 1.02988 N 1.435673 -2.585487 3.614107 H 2.189516 -2.207791 3.087205 H 1.159742 -1.923812 4.337773 C 0.350367 -3.150293 2.829681 H -0.071696 -2.400790 2.092172 H 0.732565 -4.004258 2.282729 H -0.463892 -3.473946 3.518110 Methylamine-30water-NPT-pos-1_04538 FINAL SINGLE POINT ENERGY -95.742774675679 Magnitude (Debye) : 1.09282 N 1.432876 -2.586568 3.615622 H 2.175005 -2.181423 3.096478 H 1.156281 -1.905955 4.327649 C 0.347298 -3.151805 2.822515 H -0.069296 -2.402205 2.087783 H 0.742895 -3.986859 2.277741 H -0.469024 -3.475132 3.510354 Methylamine-30water-NPT-pos-1_04539 FINAL SINGLE POINT ENERGY -95.743279746350 Magnitude (Debye) : 1.17455 N 1.430136 -2.587678 3.618069 H 2.162627 -2.151781 3.097267 H 1.149916 -1.890607 4.312499 C 0.343644 -3.152376 2.815530 H -0.063705 -2.408956 2.089686 H 0.753460 -3.974254 2.269640 H -0.466785 -3.474059 3.497447 Methylamine-30water-NPT-pos-1_04540 FINAL SINGLE POINT ENERGY -95.743862230057 Magnitude (Debye) : 1.26753 N 1.427579 -2.588647 3.621300 H 2.150670 -2.120938 3.090425 H 1.139799 -1.878186 4.293310 C 0.339694 -3.151971 2.808863 H -0.056162 -2.418686 2.095932 H 0.764441 -3.968010 2.257884 H -0.458697 -3.471740 3.480624 Methylamine-30water-NPT-pos-1_04541 FINAL SINGLE POINT ENERGY -95.743578020317 Magnitude (Debye) : 1.36153 N 1.425426 -2.589294 3.624979 H 2.136021 -2.092112 3.078399 H 1.125046 -1.868097 4.272009 C 0.335994 -3.150803 2.802533 H -0.048563 -2.427701 2.103200 H 0.775110 -3.967441 2.243350 H -0.448031 -3.469884 3.462575 Methylamine-30water-NPT-pos-1_04542 FINAL SINGLE POINT ENERGY -95.742653818193 Magnitude (Debye) : 1.44657 N 1.423843 -2.589485 3.628715 H 2.116069 -2.068496 3.063973 H 1.104968 -1.859226 4.250835 C 0.333239 -3.149252 2.796467 H -0.043004 -2.431815 2.107608 H 0.784029 -3.970177 2.227940 H -0.439034 -3.470567 3.446779 Methylamine-30water-NPT-pos-1_04543 FINAL SINGLE POINT ENERGY -95.742341687935 Magnitude (Debye) : 1.51545 N 1.422845 -2.589137 3.632186 H 2.089864 -2.052246 3.049327 H 1.079375 -1.850711 4.231586 C 0.332032 -3.147698 2.790558 H -0.041009 -2.427901 2.106239 H 0.789632 -3.973334 2.213769 H -0.435394 -3.475546 3.436187 Methylamine-30water-NPT-pos-1_04544 FINAL SINGLE POINT ENERGY -95.743110370283 Magnitude (Debye) : 1.56525 N 1.422254 -2.588207 3.635218 H 2.058415 -2.043926 3.035547 H 1.048870 -1.842615 4.215048 C 0.332631 -3.146374 2.784717 H -0.042794 -2.415497 2.098705 H 0.790794 -3.974541 2.202430 H -0.438437 -3.485400 3.431671 Methylamine-30water-NPT-pos-1_04545 FINAL SINGLE POINT ENERGY -95.743856994881 Magnitude (Debye) : 1.59755 N 1.421723 -2.586681 3.637795 H 2.024453 -2.042359 3.022478 H 1.014960 -1.836070 4.200936 C 0.334845 -3.145314 2.778915 H -0.047159 -2.397134 2.087434 H 0.787167 -3.972517 2.194603 H -0.446430 -3.499122 3.431446 Methylamine-30water-NPT-pos-1_04546 FINAL SINGLE POINT ENERGY -95.743429368284 Magnitude (Debye) : 1.61753 N 1.420798 -2.584587 3.640017 H 1.991800 -2.044934 3.008927 H 0.979854 -1.832765 4.188363 C 0.338164 -3.144403 2.773212 H -0.052130 -2.377056 2.076377 H 0.779299 -3.967288 2.189922 H -0.455638 -3.514540 3.432044 Methylamine-30water-NPT-pos-1_04547 FINAL SINGLE POINT ENERGY -95.742021883516 Magnitude (Debye) : 1.63200 N 1.419042 -2.581997 3.642014 H 1.964299 -2.048486 2.993415 H 0.945977 -1.834120 4.176464 C 0.341972 -3.143456 2.767748 H -0.055784 -2.359476 2.069328 H 0.768574 -3.960134 2.187063 H -0.462143 -3.529204 3.429937 Methylamine-30water-NPT-pos-1_04548 FINAL SINGLE POINT ENERGY -95.740681142311 Magnitude (Debye) : 1.64682 N 1.416159 -2.578995 3.643823 H 1.944523 -2.050597 2.975453 H 0.915418 -1.840605 4.164871 C 0.345724 -3.142276 2.762702 H -0.056788 -2.347412 2.068844 H 0.756965 -3.953217 2.184033 H -0.463201 -3.541108 3.422710 Methylamine-30water-NPT-pos-1_04549 FINAL SINGLE POINT ENERGY -95.740048118871 Magnitude (Debye) : 1.66478 N 1.412075 -2.575636 3.645303 H 1.932969 -2.050543 2.956572 H 0.889501 -1.851399 4.153939 C 0.349051 -3.140717 2.758232 H -0.054635 -2.342200 2.075833 H 0.746577 -3.948823 2.178749 H -0.457826 -3.549102 3.409567 Methylamine-30water-NPT-pos-1_04550 FINAL SINGLE POINT ENERGY -95.739850746095 Magnitude (Debye) : 1.68468 N 1.406934 -2.571970 3.646153 H 1.928349 -2.049139 2.940109 H 0.868560 -1.864434 4.144723 C 0.351828 -3.138766 2.754418 H -0.049709 -2.343358 2.089479 H 0.739084 -3.948326 2.169809 H -0.446931 -3.553085 3.391417 Methylamine-30water-NPT-pos-1_04551 FINAL SINGLE POINT ENERGY -95.739398806500 Magnitude (Debye) : 1.70160 N 1.401010 -2.568081 3.646034 H 1.928610 -2.047741 2.929863 H 0.852022 -1.876833 4.138725 C 0.354204 -3.136602 2.751223 H -0.043262 -2.348615 2.107317 H 0.735306 -3.951397 2.157096 H -0.433182 -3.554068 3.370718 Methylamine-30water-NPT-pos-1_04552 FINAL SINGLE POINT ENERGY -95.738472164374 Magnitude (Debye) : 1.70849 N 1.394607 -2.564103 3.644704 H 1.931897 -2.047282 2.928672 H 0.838875 -1.885746 4.137380 C 0.356555 -3.134579 2.748509 H -0.037261 -2.354227 2.125574 H 0.735194 -3.956037 2.141809 H -0.420497 -3.554014 3.351005 Methylamine-30water-NPT-pos-1_04553 FINAL SINGLE POINT ENERGY -95.737831958679 Magnitude (Debye) : 1.69871 N 1.387956 -2.560183 3.642127 H 1.937136 -2.047776 2.937580 H 0.828423 -1.889370 4.141390 C 0.359334 -3.133119 2.746096 H -0.033929 -2.355938 2.140055 H 0.738151 -3.959428 2.125917 H -0.412916 -3.555268 3.335906 Methylamine-30water-NPT-pos-1_04554 FINAL SINGLE POINT ENERGY -95.738402747460 Magnitude (Debye) : 1.66850 N 1.381148 -2.556431 3.638513 H 1.944269 -2.048254 2.955619 H 0.820871 -1.887639 4.150242 C 0.362835 -3.132556 2.743820 H -0.034931 -2.350764 2.147642 H 0.743437 -3.958971 2.111422 H -0.412878 -3.559538 3.327725 Methylamine-30water-NPT-pos-1_04555 FINAL SINGLE POINT ENERGY -95.739924576444 Magnitude (Debye) : 1.61851 N 1.374127 -2.552907 3.634271 H 1.954182 -2.047027 2.980142 H 0.817257 -1.882094 4.162280 C 0.366994 -3.132987 2.741543 H -0.040547 -2.338726 2.147662 H 0.750463 -3.953030 2.099789 H -0.419869 -3.566995 3.326365 Methylamine-30water-NPT-pos-1_04556 FINAL SINGLE POINT ENERGY -95.741281869714 Magnitude (Debye) : 1.55399 N 1.366780 -2.549623 3.629887 H 1.968188 -2.042320 3.007758 H 0.818778 -1.875068 4.175312 C 0.371385 -3.134230 2.739158 H -0.049556 -2.323008 2.141954 H 0.758955 -3.941269 2.091632 H -0.430602 -3.576259 3.329508 Methylamine-30water-NPT-pos-1_04557 FINAL SINGLE POINT ENERGY -95.741884635433 Magnitude (Debye) : 1.48373 N 1.359061 -2.546548 3.625778 H 1.986986 -2.033237 3.035680 H 0.826017 -1.868741 4.187376 C 0.375403 -3.135891 2.736600 H -0.059934 -2.308349 2.133620 H 0.769033 -3.924709 2.086609 H -0.440606 -3.585255 3.333859 Methylamine-30water-NPT-pos-1_04558 FINAL SINGLE POINT ENERGY -95.741934774916 Magnitude (Debye) : 1.41769 N 1.351111 -2.543593 3.622184 H 2.009604 -2.020583 3.062721 H 0.838490 -1.864464 4.197306 C 0.378473 -3.137483 2.733854 H -0.069721 -2.299119 2.125622 H 0.781197 -3.905492 2.083513 H -0.445909 -3.592174 3.336426 Methylamine-30water-NPT-pos-1_04559 FINAL SINGLE POINT ENERGY -95.741883584994 Magnitude (Debye) : 1.36383 N 1.343277 -2.540626 3.619164 H 2.033251 -2.006814 3.089129 H 0.854585 -1.862477 4.205019 C 0.380188 -3.138535 2.730941 H -0.077564 -2.298166 2.119975 H 0.796163 -3.886349 2.080652 H -0.444066 -3.596055 3.335273 Methylamine-30water-NPT-pos-1_04560 FINAL SINGLE POINT ENERGY -95.742068121699 Magnitude (Debye) : 1.32594 N 1.336028 -2.537535 3.616676 H 2.054320 -1.995065 3.115519 H 0.871840 -1.861986 4.211474 C 0.380385 -3.138690 2.727870 H -0.082934 -2.306427 2.117477 H 0.814510 -3.869741 2.076519 H -0.434544 -3.597020 3.329806 Methylamine-30water-NPT-pos-1_04561 FINAL SINGLE POINT ENERGY -95.742476553427 Magnitude (Debye) : 1.30305 N 1.329810 -2.534273 3.614676 H 2.069775 -1.987991 3.141892 H 0.887485 -1.861625 4.218258 C 0.379197 -3.137793 2.724588 H -0.086185 -2.322875 2.117656 H 0.836213 -3.856998 2.070559 H -0.418775 -3.596328 3.320825 Methylamine-30water-NPT-pos-1_04562 FINAL SINGLE POINT ENERGY -95.742685720082 Magnitude (Debye) : 1.29018 N 1.324925 -2.530853 3.613190 H 2.078151 -1.986966 3.167256 H 0.899128 -1.860235 4.226844 C 0.377055 -3.135920 2.720973 H -0.088552 -2.344649 2.118809 H 0.860344 -3.847940 2.063529 H -0.399914 -3.596273 3.310393 Methylamine-30water-NPT-pos-1_04563 FINAL SINGLE POINT ENERGY -95.742366306005 Magnitude (Debye) : 1.27991 N 1.321441 -2.527322 3.612357 H 2.080005 -1.991741 3.189702 H 0.905365 -1.857641 4.237771 C 0.374625 -3.133342 2.716887 H -0.092020 -2.367458 2.118236 H 0.885188 -3.841241 2.057174 H -0.382087 -3.599778 3.301336 Methylamine-30water-NPT-pos-1_04564 FINAL SINGLE POINT ENERGY -95.741957598907 Magnitude (Debye) : 1.26520 N 1.319168 -2.523733 3.612412 H 2.077857 -2.000499 3.206749 H 0.905992 -1.854892 4.250269 C 0.372608 -3.130435 2.712269 H -0.098855 -2.386608 2.112946 H 0.908721 -3.835201 2.053435 H -0.368946 -3.609481 3.296170 Methylamine-30water-NPT-pos-1_04565 FINAL SINGLE POINT ENERGY -95.742266960556 Magnitude (Debye) : 1.24227 N 1.317711 -2.520139 3.613602 H 2.075447 -2.010400 3.215901 H 0.901778 -1.853751 4.262581 C 0.371489 -3.127549 2.707187 H -0.110669 -2.398698 2.100959 H 0.929153 -3.828432 2.053690 H -0.361971 -3.626498 3.295725 Methylamine-30water-NPT-pos-1_04566 FINAL SINGLE POINT ENERGY -95.743382529573 Magnitude (Debye) : 1.21195 N 1.316631 -2.516581 3.616073 H 2.076111 -2.018703 3.215492 H 0.893997 -1.855809 4.272741 C 0.371357 -3.124903 2.701806 H -0.127404 -2.403174 2.082628 H 0.945333 -3.820248 2.058317 H -0.359773 -3.649686 3.298494 Methylamine-30water-NPT-pos-1_04567 FINAL SINGLE POINT ENERGY -95.744421352321 Magnitude (Debye) : 1.17910 N 1.315630 -2.513063 3.619774 H 2.080801 -2.024048 3.205572 H 0.883965 -1.861736 4.279343 C 0.371936 -3.122534 2.696317 H -0.147100 -2.402365 2.060810 H 0.956978 -3.810800 2.066573 H -0.359077 -3.676076 3.301352 Methylamine-30water-NPT-pos-1_04568 FINAL SINGLE POINT ENERGY -95.744504398567 Magnitude (Debye) : 1.15069 N 1.314660 -2.509555 3.624424 H 2.087302 -2.026891 3.188202 H 0.872680 -1.870940 4.282027 C 0.372780 -3.120345 2.690907 H -0.166685 -2.399981 2.039671 H 0.964711 -3.801029 2.076720 H -0.356424 -3.702066 3.300988 Methylamine-30water-NPT-pos-1_04569 FINAL SINGLE POINT ENERGY -95.743678347285 Magnitude (Debye) : 1.13374 N 1.313868 -2.506047 3.629570 H 2.091474 -2.028706 3.166825 H 0.860620 -1.881639 4.281579 C 0.373463 -3.118182 2.685755 H -0.183101 -2.399421 2.023165 H 0.969905 -3.792415 2.086377 H -0.349414 -3.724526 3.295026 Methylamine-30water-NPT-pos-1_04570 FINAL SINGLE POINT ENERGY -95.742818919803 Magnitude (Debye) : 1.13359 N 1.313453 -2.502605 3.634705 H 2.089362 -2.030786 3.145124 H 0.847770 -1.891345 4.279613 C 0.373713 -3.115923 2.681030 H -0.194089 -2.402793 2.014050 H 0.974255 -3.786465 2.093095 H -0.337224 -3.741450 3.282528 Methylamine-30water-NPT-pos-1_04571 FINAL SINGLE POINT ENERGY -95.742661031201 Magnitude (Debye) : 1.15287 N 1.313532 -2.499368 3.639396 H 2.078726 -2.033472 3.126045 H 0.833965 -1.897687 4.277817 C 0.373486 -3.113531 2.676857 H -0.198575 -2.410588 2.013460 H 0.979145 -3.784030 2.095053 H -0.320672 -3.752275 3.264094 Methylamine-30water-NPT-pos-1_04572 FINAL SINGLE POINT ENERGY -95.742944795902 Magnitude (Debye) : 1.19070 N 1.314057 -2.496496 3.643398 H 2.059670 -2.035914 3.111198 H 0.819429 -1.899293 4.277058 C 0.373015 -3.111098 2.673293 H -0.196846 -2.421637 2.020774 H 0.985093 -3.784759 2.091592 H -0.302081 -3.757998 3.241753 Methylamine-30water-NPT-pos-1_04573 FINAL SINGLE POINT ENERGY -95.742667606947 Magnitude (Debye) : 1.24244 N 1.314782 -2.494133 3.646701 H 2.034598 -2.036153 3.100591 H 0.805111 -1.896255 4.276894 C 0.372793 -3.108841 2.670333 H -0.190595 -2.433193 2.033652 H 0.991622 -3.787080 2.083285 H -0.284889 -3.761054 3.218643 Methylamine-30water-NPT-pos-1_04574 FINAL SINGLE POINT ENERGY -95.741529811762 Magnitude (Debye) : 1.30049 N 1.315309 -2.492381 3.649477 H 2.007555 -2.031495 3.092767 H 0.792493 -1.889862 4.275864 C 0.373458 -3.107054 2.667963 H -0.182700 -2.441279 2.048391 H 0.997620 -3.788722 2.071523 H -0.272848 -3.764664 3.198286 Methylamine-30water-NPT-pos-1_04575 FINAL SINGLE POINT ENERGY -95.740745434443 Magnitude (Debye) : 1.35659 N 1.315222 -2.491295 3.651951 H 1.982808 -2.019317 3.085615 H 0.782969 -1.881847 4.272315 C 0.375588 -3.106054 2.666203 H -0.176419 -2.441731 2.060980 H 1.001904 -3.787465 2.057938 H -0.268717 -3.771518 3.183419 Methylamine-30water-NPT-pos-1_04576 FINAL SINGLE POINT ENERGY -95.741551833362 Magnitude (Debye) : 1.40465 N 1.314270 -2.490850 3.654241 H 1.962934 -1.998324 3.077850 H 0.777225 -1.873662 4.265229 C 0.379437 -3.106100 2.665094 H -0.173939 -2.431991 2.068852 H 1.003675 -3.781747 2.043913 H -0.272983 -3.782287 3.174891 Methylamine-30water-NPT-pos-1_04577 FINAL SINGLE POINT ENERGY -95.743255221227 Magnitude (Debye) : 1.44219 N 1.312482 -2.490916 3.656252 H 1.947662 -1.969533 3.070181 H 0.774913 -1.866060 4.254666 C 0.384801 -3.107293 2.664638 H -0.175114 -2.412681 2.072256 H 1.002778 -3.770993 2.030287 H -0.283578 -3.795146 3.171461 Methylamine-30water-NPT-pos-1_04578 FINAL SINGLE POINT ENERGY -95.744170751663 Magnitude (Debye) : 1.47025 N 1.310124 -2.491276 3.657717 H 1.934550 -1.936124 3.064999 H 0.774693 -1.859048 4.241772 C 0.391102 -3.109504 2.664766 H -0.177610 -2.387449 2.073932 H 0.999778 -3.755697 2.017215 H -0.296845 -3.806761 3.170669 Methylamine-30water-NPT-pos-1_04579 FINAL SINGLE POINT ENERGY -95.743758547164 Magnitude (Debye) : 1.49247 N 1.307560 -2.491697 3.658331 H 1.920765 -1.902248 3.064931 H 0.774593 -1.852171 4.228409 C 0.397624 -3.112418 2.665385 H -0.178304 -2.361243 2.077428 H 0.995879 -3.737281 2.004174 H -0.308940 -3.813821 3.169999 Methylamine-30water-NPT-pos-1_04580 FINAL SINGLE POINT ENERGY -95.742884749051 Magnitude (Debye) : 1.51394 N 1.305109 -2.491980 3.657900 H 1.904508 -1.871695 3.071547 H 0.772613 -1.845077 4.216536 C 0.403729 -3.115632 2.666420 H -0.174649 -2.338530 2.085570 H 0.992641 -3.717723 1.990201 H -0.316870 -3.814143 3.167650 Methylamine-30water-NPT-pos-1_04581 FINAL SINGLE POINT ENERGY -95.742530899427 Magnitude (Debye) : 1.53944 N 1.302969 -2.491980 3.656437 H 1.885599 -1.846997 3.084797 H 0.767344 -1.838133 4.207563 C 0.408989 -3.118758 2.667813 H -0.165364 -2.322312 2.099768 H 0.991502 -3.698983 1.974394 H -0.319024 -3.807163 3.162849 Methylamine-30water-NPT-pos-1_04582 FINAL SINGLE POINT ENERGY -95.742671717872 Magnitude (Debye) : 1.57125 N 1.301179 -2.491608 3.654181 H 1.865483 -1.828949 3.103001 H 0.758325 -1.832715 4.201999 C 0.413263 -3.121496 2.669472 H -0.150609 -2.313772 2.119888 H 0.993228 -3.682404 1.956561 H -0.315398 -3.794053 3.155927 Methylamine-30water-NPT-pos-1_04583 FINAL SINGLE POINT ENERGY -95.742409692036 Magnitude (Debye) : 1.60729 N 1.299641 -2.490843 3.651547 H 1.846888 -1.816487 3.123159 H 0.745955 -1.830925 4.199549 C 0.416717 -3.123657 2.671223 H -0.131937 -2.312173 2.144333 H 0.997609 -3.668403 1.937638 H -0.307620 -3.777616 3.148258 Methylamine-30water-NPT-pos-1_04584 FINAL SINGLE POINT ENERGY -95.741076238380 Magnitude (Debye) : 1.64083 N 1.298174 -2.489737 3.649021 H 1.833122 -1.807107 3.141630 H 0.731116 -1.834875 4.199507 C 0.419787 -3.125168 2.672813 H -0.112137 -2.314905 2.170236 H 1.003584 -3.656621 1.919559 H -0.298652 -3.761868 3.142016 Methylamine-30water-NPT-pos-1_04585 FINAL SINGLE POINT ENERGY -95.739253870245 Magnitude (Debye) : 1.66267 N 1.296615 -2.488379 3.647031 H 1.826908 -1.798044 3.155275 H 0.714780 -1.845977 4.201184 C 0.423038 -3.126065 2.673983 H -0.094828 -2.317924 2.193914 H 1.009739 -3.646398 1.904622 H -0.291882 -3.751067 3.139558 Methylamine-30water-NPT-pos-1_04586 FINAL SINGLE POINT ENERGY -95.738274372062 Magnitude (Debye) : 1.66472 N 1.294924 -2.486817 3.645841 H 1.829083 -1.787937 3.162695 H 0.697759 -1.864496 4.204189 C 0.426937 -3.126488 2.674562 H -0.083610 -2.316983 2.211766 H 1.014839 -3.637235 1.894735 H -0.289537 -3.748186 3.142389 Methylamine-30water-NPT-pos-1_04587 FINAL SINGLE POINT ENERGY -95.738523157202 Magnitude (Debye) : 1.64327 N 1.293224 -2.485009 3.645500 H 1.838021 -1.777743 3.164737 H 0.680598 -1.889457 4.208560 C 0.431616 -3.126608 2.674505 H -0.080803 -2.309656 2.221530 H 1.018221 -3.629058 1.890846 H -0.291314 -3.753601 3.150251 Methylamine-30water-NPT-pos-1_04588 FINAL SINGLE POINT ENERGY -95.739017433563 Magnitude (Debye) : 1.60015 N 1.291757 -2.482868 3.645894 H 1.850340 -1.770023 3.163841 H 0.663593 -1.918896 4.214734 C 0.436790 -3.126495 2.673866 H -0.086468 -2.296908 2.223123 H 1.019958 -3.622287 1.892671 H -0.294430 -3.765076 3.161120 Methylamine-30water-NPT-pos-1_04589 FINAL SINGLE POINT ENERGY -95.738835970649 Magnitude (Debye) : 1.54218 N 1.290772 -2.480346 3.646840 H 1.862300 -1.767328 3.162829 H 0.646957 -1.950353 4.223330 C 0.441898 -3.126057 2.672756 H -0.098539 -2.282713 2.218364 H 1.020851 -3.617755 1.898744 H -0.295083 -3.779039 3.172142 Methylamine-30water-NPT-pos-1_04590 FINAL SINGLE POINT ENERGY -95.738172809366 Magnitude (Debye) : 1.47924 N 1.290423 -2.477488 3.648189 H 1.871022 -1.770894 3.163932 H 0.631133 -1.981486 4.234784 C 0.446333 -3.125108 2.671321 H -0.113889 -2.272099 2.209900 H 1.022194 -3.616494 1.906806 H -0.290039 -3.792041 3.180706 Methylamine-30water-NPT-pos-1_04591 FINAL SINGLE POINT ENERGY -95.737844120264 Magnitude (Debye) : 1.42178 N 1.290710 -2.474436 3.649896 H 1.875193 -1.780056 3.168254 H 0.617094 -2.010550 4.249004 C 0.449634 -3.123477 2.669703 H -0.129433 -2.269268 2.200233 H 1.025328 -3.619353 1.914533 H -0.277547 -3.801686 3.185102 Methylamine-30water-NPT-pos-1_04592 FINAL SINGLE POINT ENERGY -95.738272682403 Magnitude (Debye) : 1.37804 N 1.291462 -2.471425 3.652038 H 1.875313 -1.792208 3.175584 H 0.606355 -2.036501 4.265264 C 0.451602 -3.121095 2.667983 H -0.142797 -2.276637 2.191196 H 1.031077 -3.626518 1.920390 H -0.257626 -3.807040 3.184791 Methylamine-30water-NPT-pos-1_04593 FINAL SINGLE POINT ENERGY -95.739163839445 Magnitude (Debye) : 1.35198 N 1.292384 -2.468755 3.654778 H 1.873482 -1.803270 3.184536 H 0.600592 -2.058782 4.282446 C 0.452345 -3.118016 2.666130 H -0.152650 -2.294554 2.183744 H 1.039347 -3.637184 1.924179 H -0.232011 -3.808740 3.180459 Methylamine-30water-NPT-pos-1_04594 FINAL SINGLE POINT ENERGY -95.740011242750 Magnitude (Debye) : 1.34196 N 1.293151 -2.466721 3.658270 H 1.872487 -1.808825 3.193201 H 0.601055 -2.077004 4.299486 C 0.452259 -3.114403 2.664011 H -0.158900 -2.321298 2.177826 H 1.049181 -3.649600 1.926915 H -0.203869 -3.808912 3.173911 Methylamine-30water-NPT-pos-1_04595 FINAL SINGLE POINT ENERGY -95.740612905929 Magnitude (Debye) : 1.34142 N 1.293554 -2.465512 3.662545 H 1.874222 -1.805910 3.200322 H 0.608060 -2.090712 4.315803 C 0.451949 -3.110509 2.661476 H -0.162809 -2.353245 2.172336 H 1.059214 -3.661536 1.930158 H -0.177126 -3.810692 3.167693 Methylamine-30water-NPT-pos-1_04596 FINAL SINGLE POINT ENERGY -95.741055297336 Magnitude (Debye) : 1.34200 N 1.293610 -2.465116 3.667437 H 1.878340 -1.794481 3.206288 H 0.620800 -2.099328 4.331511 C 0.452075 -3.106679 2.658487 H -0.166848 -2.385395 2.165265 H 1.068242 -3.670884 1.935246 H -0.155327 -3.817122 3.164261 Methylamine-30water-NPT-pos-1_04597 FINAL SINGLE POINT ENERGY -95.741659281669 Magnitude (Debye) : 1.33754 N 1.293538 -2.465336 3.672608 H 1.882367 -1.777287 3.212972 H 0.637543 -2.102277 4.347328 C 0.453158 -3.103336 2.655204 H -0.173942 -2.412629 2.154364 H 1.075635 -3.676142 1.942781 H -0.140336 -3.829611 3.164882 Methylamine-30water-NPT-pos-1_04598 FINAL SINGLE POINT ENERGY -95.742669600267 Magnitude (Debye) : 1.32627 N 1.293615 -2.465883 3.677679 H 1.883172 -1.758284 3.222565 H 0.656191 -2.099253 4.364113 C 0.455390 -3.100886 2.651950 H -0.185957 -2.431596 2.138396 H 1.081517 -3.676678 1.952429 H -0.131774 -3.846966 3.168975 Methylamine-30water-NPT-pos-1_04599 FINAL SINGLE POINT ENERGY -95.743766466376 Magnitude (Debye) : 1.31041 N 1.294029 -2.466483 3.682365 H 1.878457 -1.740949 3.236439 H 0.674994 -2.090576 4.382202 C 0.458564 -3.099560 2.649081 H -0.202262 -2.442073 2.118280 H 1.086766 -3.672781 1.962955 H -0.127625 -3.865874 3.174479 Methylamine-30water-NPT-pos-1_04600 FINAL SINGLE POINT ENERGY -95.744316270504 Magnitude (Debye) : 1.29473 N 1.294805 -2.466924 3.686573 H 1.867547 -1.727260 3.254589 H 0.693006 -2.077434 4.400916 C 0.462176 -3.099349 2.646879 H -0.219741 -2.446540 2.096999 H 1.092824 -3.665505 1.972492 H -0.125418 -3.882386 3.178854 Methylamine-30water-NPT-pos-1_04601 FINAL SINGLE POINT ENERGY -95.744146216359 Magnitude (Debye) : 1.28492 N 1.295805 -2.467085 3.690408 H 1.851542 -1.717309 3.275579 H 0.709982 -2.061806 4.418629 C 0.465654 -3.100074 2.645529 H -0.234253 -2.448443 2.078349 H 1.101300 -3.656275 1.979032 H -0.123133 -3.893285 3.179992 Methylamine-30water-NPT-pos-1_04602 FINAL SINGLE POINT ENERGY -95.743708236041 Magnitude (Debye) : 1.28610 N 1.296797 -2.466949 3.694116 H 1.833025 -1.709392 3.296822 H 0.725866 -2.046071 4.433405 C 0.468566 -3.101505 2.645119 H -0.242204 -2.450659 2.065599 H 1.113361 -3.646314 1.981112 H -0.119622 -3.896860 3.176695 Methylamine-30water-NPT-pos-1_04603 FINAL SINGLE POINT ENERGY -95.743567510034 Magnitude (Debye) : 1.30142 N 1.297536 -2.466575 3.697969 H 1.815292 -1.700722 3.315201 H 0.740278 -2.032457 4.443751 C 0.470752 -3.103425 2.645616 H -0.241437 -2.454755 2.060734 H 1.129137 -3.636107 1.978424 H -0.114735 -3.893189 3.168853 Methylamine-30water-NPT-pos-1_04604 FINAL SINGLE POINT ENERGY -95.743850400755 Magnitude (Debye) : 1.33082 N 1.297865 -2.466018 3.702148 H 1.801122 -1.688915 3.328024 H 0.752261 -2.022571 4.449152 C 0.472366 -3.105653 2.646863 H -0.231545 -2.460795 2.064177 H 1.147501 -3.625281 1.972000 H -0.109320 -3.884150 3.157449 Methylamine-30water-NPT-pos-1_04605 FINAL SINGLE POINT ENERGY -95.744055213127 Magnitude (Debye) : 1.37042 N 1.297792 -2.465242 3.706673 H 1.791605 -1.673665 3.333959 H 0.760341 -2.017134 4.450226 C 0.473848 -3.108042 2.648636 H -0.213913 -2.467334 2.074761 H 1.166415 -3.612971 1.963828 H -0.105094 -3.873177 3.144417 Methylamine-30water-NPT-pos-1_04606 FINAL SINGLE POINT ENERGY -95.743644570829 Magnitude (Debye) : 1.41296 N 1.297485 -2.464093 3.711400 H 1.785870 -1.657285 3.333348 H 0.762808 -2.015973 4.448515 C 0.475826 -3.110481 2.650741 H -0.191575 -2.471557 2.089881 H 1.183621 -3.598415 1.956141 H -0.104213 -3.864532 3.132195 Methylamine-30water-NPT-pos-1_04607 FINAL SINGLE POINT ENERGY -95.742984621680 Magnitude (Debye) : 1.45014 N 1.297182 -2.462377 3.716096 H 1.781876 -1.643551 3.327742 H 0.758167 -2.018274 4.445921 C 0.478935 -3.112939 2.653106 H -0.168643 -2.469794 2.106027 H 1.197308 -3.581415 1.950748 H -0.108388 -3.861902 3.122852 Methylamine-30water-NPT-pos-1_04608 FINAL SINGLE POINT ENERGY -95.743025605897 Magnitude (Debye) : 1.47536 N 1.297070 -2.459954 3.720545 H 1.777526 -1.635909 3.319121 H 0.745680 -2.023059 4.443927 C 0.483591 -3.115473 2.655808 H -0.149031 -2.458775 2.119945 H 1.206568 -3.562517 1.948591 H -0.117803 -3.866761 3.117099 Methylamine-30water-NPT-pos-1_04609 FINAL SINGLE POINT ENERGY -95.743885897721 Magnitude (Debye) : 1.48560 N 1.297198 -2.456794 3.724638 H 1.771447 -1.636163 3.309258 H 0.725837 -2.029657 4.442896 C 0.489785 -3.118145 2.659002 H -0.134773 -2.437420 2.130135 H 1.211586 -3.542965 1.949543 H -0.130654 -3.877659 3.113945 Methylamine-30water-NPT-pos-1_04610 FINAL SINGLE POINT ENERGY -95.744429645751 Magnitude (Debye) : 1.48194 N 1.297452 -2.452998 3.728415 H 1.763349 -1.643917 3.299315 H 0.700468 -2.037884 4.441910 C 0.497073 -3.120884 2.662807 H -0.125173 -2.407926 2.137532 H 1.213590 -3.524477 1.952433 H -0.143784 -3.891081 3.111317 Methylamine-30water-NPT-pos-1_04611 FINAL SINGLE POINT ENERGY -95.743641841111 Magnitude (Debye) : 1.46941 N 1.297583 -2.448801 3.732052 H 1.754065 -1.656600 3.289634 H 0.672360 -2.047820 4.439270 C 0.504773 -3.123453 2.667269 H -0.117641 -2.375036 2.144667 H 1.214511 -3.508908 1.955360 H -0.153890 -3.903073 3.107098 Methylamine-30water-NPT-pos-1_04612 FINAL SINGLE POINT ENERGY -95.741818426304 Magnitude (Debye) : 1.45613 N 1.297281 -2.444546 3.735786 H 1.745283 -1.670084 3.279790 H 0.644531 -2.059382 4.433339 C 0.512228 -3.125525 2.672358 H -0.109298 -2.344168 2.154160 H 1.216323 -3.497792 1.956359 H -0.158494 -3.910552 3.099877 Methylamine-30water-NPT-pos-1_04613 FINAL SINGLE POINT ENERGY -95.740102795392 Magnitude (Debye) : 1.45104 N 1.296281 -2.440601 3.739819 H 1.738834 -1.680025 3.269084 H 0.619478 -2.071995 4.423275 C 0.519010 -3.126791 2.677944 H -0.098105 -2.319840 2.167681 H 1.220229 -3.491894 1.954254 H -0.156447 -3.911967 3.089255 Methylamine-30water-NPT-pos-1_04614 FINAL SINGLE POINT ENERGY -95.739167246906 Magnitude (Debye) : 1.46060 N 1.294475 -2.437239 3.744213 H 1.735702 -1.683671 3.257489 H 0.598623 -2.084476 4.409448 C 0.525011 -3.127021 2.683764 H -0.083270 -2.304868 2.185611 H 1.226124 -3.490971 1.949277 H -0.148108 -3.907543 3.075888 Methylamine-30water-NPT-pos-1_04615 FINAL SINGLE POINT ENERGY -95.738541452257 Magnitude (Debye) : 1.48595 N 1.291977 -2.434559 3.748851 H 1.735392 -1.681036 3.246408 H 0.582071 -2.095133 4.393488 C 0.530436 -3.126089 2.689451 H -0.065304 -2.300062 2.207056 H 1.232744 -3.493920 1.943011 H -0.135324 -3.899280 3.061382 Methylamine-30water-NPT-pos-1_04616 FINAL SINGLE POINT ENERGY -95.737458106321 Magnitude (Debye) : 1.52212 N 1.289095 -2.432510 3.753479 H 1.736209 -1.674447 3.238476 H 0.568757 -2.102067 4.377933 C 0.535718 -3.123983 2.694623 H -0.045979 -2.304114 2.229971 H 1.238363 -3.499192 1.937703 H -0.121106 -3.890611 3.048017 Methylamine-30water-NPT-pos-1_04617 FINAL SINGLE POINT ENERGY -95.736017649513 Magnitude (Debye) : 1.55981 N 1.286199 -2.430976 3.757829 H 1.736217 -1.666961 3.236518 H 0.557105 -2.103624 4.365466 C 0.541376 -3.120838 2.698989 H -0.028214 -2.313661 2.251347 H 1.241577 -3.505248 1.935416 H -0.108797 -3.885435 3.038193 Methylamine-30water-NPT-pos-1_04618 FINAL SINGLE POINT ENERGY -95.735197827845 Magnitude (Debye) : 1.58891 N 1.283572 -2.429839 3.761743 H 1.734110 -1.660892 3.242488 H 0.546080 -2.098914 4.357943 C 0.547839 -3.116981 2.702448 H -0.015677 -2.323893 2.267650 H 1.241818 -3.510902 1.937399 H -0.100730 -3.886490 3.033652 Methylamine-30water-NPT-pos-1_04619 FINAL SINGLE POINT ENERGY -95.735745556477 Magnitude (Debye) : 1.60200 N 1.281307 -2.429006 3.765257 H 1.729685 -1.657030 3.256884 H 0.536006 -2.088178 4.355723 C 0.555247 -3.112898 2.705095 H -0.011742 -2.330161 2.275760 H 1.239551 -3.515511 1.943782 H -0.097083 -3.893884 3.034865 Methylamine-30water-NPT-pos-1_04620 FINAL SINGLE POINT ENERGY -95.737294711307 Magnitude (Debye) : 1.59624 N 1.279289 -2.428426 3.768589 H 1.723924 -1.654479 3.278646 H 0.528522 -2.072774 4.357753 C 0.563347 -3.109041 2.707138 H -0.017906 -2.330318 2.274227 H 1.236212 -3.519029 1.953537 H -0.095922 -3.904993 3.041028 Methylamine-30water-NPT-pos-1_04621 FINAL SINGLE POINT ENERGY -95.738744819039 Magnitude (Debye) : 1.57351 N 1.277275 -2.428091 3.772059 H 1.718763 -1.651008 3.305474 H 0.525689 -2.054779 4.362313 C 0.571530 -3.105614 2.708770 H -0.032748 -2.326014 2.263969 H 1.233920 -3.521921 1.964706 H -0.094346 -3.915803 3.050615 Methylamine-30water-NPT-pos-1_04622 FINAL SINGLE POINT ENERGY -95.739564682508 Magnitude (Debye) : 1.53982 N 1.275009 -2.427997 3.775956 H 1.716475 -1.644030 3.334577 H 0.528917 -2.036426 4.367843 C 0.579031 -3.102535 2.710107 H -0.052484 -2.321562 2.247710 H 1.234933 -3.524875 1.974973 H -0.089756 -3.922534 3.062005 Methylamine-30water-NPT-pos-1_04623 FINAL SINGLE POINT ENERGY -95.740211945975 Magnitude (Debye) : 1.50368 N 1.272338 -2.428069 3.780420 H 1.718750 -1.632114 3.363669 H 0.538260 -2.019606 4.373518 C 0.585182 -3.099575 2.711167 H -0.072578 -2.321579 2.228724 H 1.240899 -3.528362 1.982520 H -0.080596 -3.922710 3.073894 Methylamine-30water-NPT-pos-1_04624 FINAL SINGLE POINT ENERGY -95.741133221576 Magnitude (Debye) : 1.47326 N 1.269299 -2.428106 3.785404 H 1.725937 -1.616233 3.391682 H 0.552260 -2.005550 4.379478 C 0.589605 -3.096512 2.711875 H -0.089101 -2.329292 2.209857 H 1.252194 -3.532215 1.986832 H -0.066612 -3.915633 3.085502 Methylamine-30water-NPT-pos-1_04625 FINAL SINGLE POINT ENERGY -95.742140945900 Magnitude (Debye) : 1.45341 N 1.266112 -2.427810 3.790711 H 1.737010 -1.599642 3.418629 H 0.568251 -1.994717 4.386745 C 0.592271 -3.093197 2.712072 H -0.099422 -2.345946 2.193077 H 1.267753 -3.535525 1.988919 H -0.048844 -3.902492 3.096671 Methylamine-30water-NPT-pos-1_04626 FINAL SINGLE POINT ENERGY -95.742875598477 Magnitude (Debye) : 1.44405 N 1.263099 -2.426873 3.796097 H 1.750239 -1.586438 3.444902 H 0.583073 -1.986965 4.396802 C 0.593470 -3.089555 2.711573 H -0.102457 -2.370805 2.179316 H 1.285514 -3.536956 1.990809 H -0.029448 -3.886186 3.107862 Methylamine-30water-NPT-pos-1_04627 FINAL SINGLE POINT ENERGY -95.743285080333 Magnitude (Debye) : 1.44021 N 1.260553 -2.425064 3.801369 H 1.763986 -1.579925 3.470657 H 0.594057 -1.981988 4.410860 C 0.593707 -3.085574 2.710247 H -0.098788 -2.401330 2.168376 H 1.303188 -3.535284 1.994681 H -0.011223 -3.870734 3.119995 Methylamine-30water-NPT-pos-1_04628 FINAL SINGLE POINT ENERGY -95.743502297149 Magnitude (Debye) : 1.43370 N 1.258632 -2.422259 3.806456 H 1.777265 -1.581589 3.495567 H 0.599921 -1.979842 4.429099 C 0.593580 -3.081344 2.708119 H -0.090691 -2.433468 2.158887 H 1.318960 -3.529857 2.002130 H 0.003246 -3.860087 3.133983 Methylamine-30water-NPT-pos-1_04629 FINAL SINGLE POINT ENERGY -95.743587450026 Magnitude (Debye) : 1.41606 N 1.257309 -2.418465 3.811437 H 1.790001 -1.590749 3.518851 H 0.601071 -1.981157 4.450332 C 0.593637 -3.077112 2.705456 H -0.081841 -2.462256 2.148490 H 1.331930 -3.520827 2.013769 H 0.012637 -3.856595 3.150000 Methylamine-30water-NPT-pos-1_04630 FINAL SINGLE POINT ENERGY -95.743568542616 Magnitude (Debye) : 1.38179 N 1.256390 -2.413821 3.816501 H 1.803060 -1.604734 3.539421 H 0.599149 -1.986835 4.472353 C 0.594234 -3.073254 2.702752 H -0.076253 -2.483044 2.134627 H 1.342281 -3.509149 2.029096 H 0.017440 -3.860014 3.166928 Methylamine-30water-NPT-pos-1_04631 FINAL SINGLE POINT ENERGY -95.743554431508 Magnitude (Debye) : 1.32989 N 1.255586 -2.408588 3.821844 H 1.817935 -1.619629 3.556136 H 0.596170 -1.997470 4.492722 C 0.595417 -3.070103 2.700570 H -0.076424 -2.493168 2.116010 H 1.351193 -3.496381 2.046596 H 0.019524 -3.867833 3.182483 Methylamine-30water-NPT-pos-1_04632 FINAL SINGLE POINT ENERGY -95.743522745160 Magnitude (Debye) : 1.26378 N 1.254615 -2.403058 3.827569 H 1.835930 -1.631687 3.568213 H 0.593744 -2.012875 4.509547 C 0.596917 -3.067758 2.699330 H -0.081853 -2.493001 2.093844 H 1.360461 -3.484313 2.064095 H 0.021116 -3.876587 3.193979 Methylamine-30water-NPT-pos-1_04633 FINAL SINGLE POINT ENERGY -95.743307512727 Magnitude (Debye) : 1.19044 N 1.253326 -2.397464 3.833618 H 1.857037 -1.638955 3.575677 H 0.592573 -2.031921 4.522032 C 0.598301 -3.066066 2.699201 H -0.089376 -2.485381 2.071538 H 1.371794 -3.474481 2.079399 H 0.023941 -3.883182 3.199169 Methylamine-30water-NPT-pos-1_04634 FINAL SINGLE POINT ENERGY -95.742813449599 Magnitude (Debye) : 1.11911 N 1.251766 -2.391916 3.839769 H 1.879303 -1.641984 3.579523 H 0.592286 -2.052661 4.530695 C 0.599217 -3.064745 2.700136 H -0.094916 -2.474001 2.053181 H 1.385954 -3.467696 2.091056 H 0.028796 -3.885730 3.196806 Methylamine-30water-NPT-pos-1_04635 FINAL SINGLE POINT ENERGY -95.742158428438 Magnitude (Debye) : 1.05921 N 1.250145 -2.386451 3.845693 H 1.899362 -1.643021 3.581402 H 0.591632 -2.072711 4.537177 C 0.599575 -3.063500 2.701939 H -0.095079 -2.462062 2.042091 H 1.402207 -3.463804 2.098848 H 0.035430 -3.883908 3.186870 Methylamine-30water-NPT-pos-1_04636 FINAL SINGLE POINT ENERGY -95.741647971075 Magnitude (Debye) : 1.01808 N 1.248710 -2.381096 3.851053 H 1.913754 -1.644444 3.583033 H 0.589101 -2.089796 4.543535 C 0.599582 -3.062069 2.704325 H -0.087914 -2.451644 2.040116 H 1.418492 -3.461856 2.103670 H 0.042609 -3.879013 3.170559 Methylamine-30water-NPT-pos-1_04637 FINAL SINGLE POINT ENERGY -95.741544605497 Magnitude (Debye) : 0.99917 N 1.247607 -2.375920 3.855621 H 1.920132 -1.647521 3.585674 H 0.583833 -2.102297 4.551197 C 0.599665 -3.060217 2.707000 H -0.073106 -2.443498 2.047460 H 1.432239 -3.460560 2.106961 H 0.048334 -3.873695 3.150052 Methylamine-30water-NPT-pos-1_04638 FINAL SINGLE POINT ENERGY -95.741824727419 Magnitude (Debye) : 1.00135 N 1.246794 -2.371061 3.859378 H 1.917951 -1.651841 3.589817 H 0.576302 -2.109551 4.560144 C 0.600344 -3.057779 2.709752 H -0.051956 -2.437007 2.062712 H 1.441296 -3.458762 2.110068 H 0.050366 -3.871184 3.127973 Methylamine-30water-NPT-pos-1_04639 FINAL SINGLE POINT ENERGY -95.742126039915 Magnitude (Debye) : 1.01944 N 1.246045 -2.366734 3.862514 H 1.908599 -1.655295 3.595096 H 0.568208 -2.111742 4.568956 C 0.602095 -3.054738 2.712545 H -0.027253 -2.430205 2.082983 H 1.444564 -3.455755 2.113810 H 0.047088 -3.873933 3.106574 Methylamine-30water-NPT-pos-1_04640 FINAL SINGLE POINT ENERGY -95.742212754029 Magnitude (Debye) : 1.04642 N 1.245043 -2.363212 3.865348 H 1.894933 -1.654589 3.600429 H 0.561631 -2.109527 4.575629 C 0.605226 -3.051302 2.715543 H -0.002846 -2.420086 2.104337 H 1.442247 -3.451398 2.118279 H 0.038362 -3.882205 3.087036 Methylamine-30water-NPT-pos-1_04641 FINAL SINGLE POINT ENERGY -95.742355715425 Magnitude (Debye) : 1.07618 N 1.243521 -2.360755 3.868200 H 1.880055 -1.646486 3.604480 H 0.558052 -2.103649 4.578564 C 0.609774 -3.047839 2.719033 H 0.017396 -2.403562 2.122834 H 1.435808 -3.446091 2.122808 H 0.025731 -3.893674 3.069380 Methylamine-30water-NPT-pos-1_04642 FINAL SINGLE POINT ENERGY -95.742880712023 Magnitude (Debye) : 1.10522 N 1.241424 -2.359493 3.871280 H 1.865650 -1.629585 3.606351 H 0.557722 -2.094705 4.577231 C 0.615459 -3.044677 2.723239 H 0.031166 -2.379115 2.136103 H 1.427667 -3.440636 2.126107 H 0.011756 -3.904412 3.053014 Methylamine-30water-NPT-pos-1_04643 FINAL SINGLE POINT ENERGY -95.743368417981 Magnitude (Debye) : 1.13285 N 1.238970 -2.359343 3.874650 H 1.851081 -1.605487 3.606066 H 0.559534 -2.083054 4.572351 C 0.621734 -3.041903 2.728176 H 0.038785 -2.348118 2.144367 H 1.420588 -3.435962 2.126638 H -0.000965 -3.910446 3.037401 Methylamine-30water-NPT-pos-1_04644 FINAL SINGLE POINT ENERGY -95.743223305656 Magnitude (Debye) : 1.16107 N 1.236565 -2.360049 3.878252 H 1.834108 -1.578256 3.604410 H 0.561381 -2.068886 4.565586 C 0.627968 -3.039338 2.733634 H 0.042741 -2.314516 2.149894 H 1.416793 -3.432731 2.123235 H -0.010525 -3.908963 3.022428 Methylamine-30water-NPT-pos-1_04645 FINAL SINGLE POINT ENERGY -95.742581930398 Magnitude (Debye) : 1.19452 N 1.234630 -2.361279 3.881999 H 1.812500 -1.552636 3.602347 H 0.560935 -2.052452 4.558785 C 0.633662 -3.036666 2.739250 H 0.046204 -2.283155 2.155475 H 1.417126 -3.430954 2.115776 H -0.016077 -3.898909 3.008482 Methylamine-30water-NPT-pos-1_04646 FINAL SINGLE POINT ENERGY -95.741987701756 Magnitude (Debye) : 1.23911 N 1.233436 -2.362715 3.885860 H 1.785247 -1.532382 3.600513 H 0.556602 -2.034418 4.553069 C 0.638592 -3.033556 2.744588 H 0.051764 -2.258167 2.163207 H 1.420804 -3.429899 2.105470 H -0.017960 -3.881153 2.996377 Methylamine-30water-NPT-pos-1_04647 FINAL SINGLE POINT ENERGY -95.741642530827 Magnitude (Debye) : 1.29898 N 1.233034 -2.364097 3.889923 H 1.752986 -1.519314 3.598974 H 0.548141 -2.016137 4.548283 C 0.642808 -3.029725 2.749216 H 0.060864 -2.242085 2.173997 H 1.425927 -3.428373 2.094531 H -0.017675 -3.858345 2.987213 Methylamine-30water-NPT-pos-1_04648 FINAL SINGLE POINT ENERGY -95.741381614436 Magnitude (Debye) : 1.37357 N 1.233274 -2.365260 3.894380 H 1.717886 -1.513003 3.597190 H 0.536567 -1.999586 4.543231 C 0.646555 -3.024970 2.752790 H 0.073671 -2.235522 2.187507 H 1.430376 -3.425215 2.085452 H -0.017591 -3.834404 2.982180 Methylamine-30water-NPT-pos-1_04649 FINAL SINGLE POINT ENERGY -95.741071359573 Magnitude (Debye) : 1.45677 N 1.233880 -2.366144 3.899462 H 1.683188 -1.510965 3.594142 H 0.523465 -1.986934 4.536483 C 0.650149 -3.019223 2.755127 H 0.089096 -2.237083 2.202230 H 1.432581 -3.419713 2.080286 H -0.020192 -3.813429 2.982263 Methylamine-30water-NPT-pos-1_04650 FINAL SINGLE POINT ENERGY -95.740762361390 Magnitude (Debye) : 1.53845 N 1.234556 -2.366778 3.905346 H 1.652404 -1.509563 3.588665 H 0.510228 -1.979973 4.527165 C 0.653847 -3.012637 2.756252 H 0.104900 -2.243473 2.215649 H 1.431954 -3.411838 2.080162 H -0.026922 -3.798208 2.987872 Methylamine-30water-NPT-pos-1_04651 FINAL SINGLE POINT ENERGY -95.740537522140 Magnitude (Debye) : 1.60757 N 1.235085 -2.367192 3.912082 H 1.628298 -1.505674 3.580073 H 0.497569 -1.979668 4.515385 C 0.657742 -3.005621 2.756419 H 0.118038 -2.250045 2.224645 H 1.429047 -3.402310 2.085051 H -0.037267 -3.789113 2.998558 Methylamine-30water-NPT-pos-1_04652 FINAL SINGLE POINT ENERGY -95.740430605178 Magnitude (Debye) : 1.65550 N 1.235397 -2.367326 3.919545 H 1.612081 -1.498423 3.568848 H 0.485362 -1.985940 4.502264 C 0.661717 -2.998723 2.756048 H 0.125549 -2.252178 2.226402 H 1.425476 -3.392524 2.093775 H -0.048860 -3.784251 3.013022 Methylamine-30water-NPT-pos-1_04653 FINAL SINGLE POINT ENERGY -95.740384707209 Magnitude (Debye) : 1.67828 N 1.235563 -2.367001 3.927454 H 1.603355 -1.489596 3.556869 H 0.472797 -1.997738 4.489661 C 0.665454 -2.992386 2.755581 H 0.125919 -2.247311 2.219716 H 1.423555 -3.384288 2.104299 H -0.058539 -3.780657 3.029446 Methylamine-30water-NPT-pos-1_04654 FINAL SINGLE POINT ENERGY -95.740313572908 Magnitude (Debye) : 1.67731 N 1.235717 -2.365994 3.935434 H 1.600753 -1.482399 3.546923 H 0.458825 -2.013376 4.479644 C 0.668511 -2.986762 2.755319 H 0.120053 -2.236270 2.205832 H 1.425547 -3.379335 2.114385 H -0.063539 -3.775594 3.045922 Methylamine-30water-NPT-pos-1_04655 FINAL SINGLE POINT ENERGY -95.740249415778 Magnitude (Debye) : 1.65865 N 1.235953 -2.364126 3.943126 H 1.602698 -1.479682 3.541825 H 0.442881 -2.031056 4.473840 C 0.670484 -2.981733 2.755344 H 0.110893 -2.222634 2.187971 H 1.432666 -3.378723 2.122511 H -0.062249 -3.767379 3.060818 Methylamine-30water-NPT-pos-1_04656 FINAL SINGLE POINT ENERGY -95.740306004373 Magnitude (Debye) : 1.63105 N 1.236249 -2.361320 3.950276 H 1.607927 -1.482716 3.543650 H 0.425565 -2.049326 4.472908 C 0.671197 -2.977068 2.755539 H 0.102064 -2.210800 2.169946 H 1.444346 -3.382392 2.128548 H -0.054515 -3.755735 3.073026 Methylamine-30water-NPT-pos-1_04657 FINAL SINGLE POINT ENERGY -95.740429183064 Magnitude (Debye) : 1.60311 N 1.236452 -2.357637 3.956780 H 1.615754 -1.490701 3.553275 H 0.408800 -2.067227 4.476457 C 0.670777 -2.972545 2.755673 H 0.096652 -2.204334 2.154960 H 1.458345 -3.389202 2.133722 H -0.041671 -3.741858 3.082117 Methylamine-30water-NPT-pos-1_04658 FINAL SINGLE POINT ENERGY -95.740471996345 Magnitude (Debye) : 1.58013 N 1.236309 -2.353292 3.962671 H 1.626180 -1.500839 3.570249 H 0.395257 -2.084117 4.483437 C 0.669619 -2.967987 2.755497 H 0.096575 -2.205176 2.144988 H 1.471640 -3.397407 2.139878 H -0.026332 -3.728220 3.088387 Methylamine-30water-NPT-pos-1_04659 FINAL SINGLE POINT ENERGY -95.740570125931 Magnitude (Debye) : 1.56231 N 1.235551 -2.348627 3.968056 H 1.639773 -1.509008 3.593025 H 0.387385 -2.099390 4.492716 C 0.668258 -2.963268 2.754841 H 0.102349 -2.213398 2.140547 H 1.481506 -3.405251 2.148621 H -0.011826 -3.717999 3.092709 Methylamine-30water-NPT-pos-1_04660 FINAL SINGLE POINT ENERGY -95.741094403312 Magnitude (Debye) : 1.54507 N 1.233975 -2.344012 3.973027 H 1.657171 -1.511243 3.619659 H 0.386555 -2.112308 4.503578 C 0.667228 -2.958361 2.753697 H 0.113033 -2.227198 2.140620 H 1.486298 -3.411439 2.160745 H -0.001186 -3.713998 3.096109 Methylamine-30water-NPT-pos-1_04661 FINAL SINGLE POINT ENERGY -95.741990105019 Magnitude (Debye) : 1.52171 N 1.231547 -2.339705 3.977591 H 1.678213 -1.505722 3.648741 H 0.392586 -2.122002 4.515994 C 0.666937 -2.953419 2.752292 H 0.126288 -2.243079 2.142718 H 1.485821 -3.415418 2.176022 H 0.004016 -3.717351 3.099179 Methylamine-30water-NPT-pos-1_04662 FINAL SINGLE POINT ENERGY -95.742624314286 Magnitude (Debye) : 1.48682 N 1.228449 -2.335765 3.981646 H 1.701264 -1.493953 3.679850 H 0.403772 -2.127587 4.530645 C 0.667575 -2.948795 2.751092 H 0.138780 -2.256475 2.143320 H 1.481387 -3.417495 2.193260 H 0.004232 -3.726802 3.101696 Methylamine-30water-NPT-pos-1_04663 FINAL SINGLE POINT ENERGY -95.742780078739 Magnitude (Debye) : 1.43845 N 1.225028 -2.332077 3.985045 H 1.723474 -1.480009 3.713106 H 0.417455 -2.128379 4.548619 C 0.669094 -2.944901 2.750677 H 0.147255 -2.263182 2.139024 H 1.475547 -3.418731 2.210541 H 0.001439 -3.739180 3.102778 Methylamine-30water-NPT-pos-1_04664 FINAL SINGLE POINT ENERGY -95.743006119722 Magnitude (Debye) : 1.37815 N 1.221654 -2.328468 3.987694 H 1.741835 -1.468504 3.748359 H 0.431097 -2.124168 4.570748 C 0.671211 -2.941977 2.751514 H 0.150094 -2.261328 2.128284 H 1.471443 -3.420573 2.225684 H -0.001946 -3.750666 3.101392 Methylamine-30water-NPT-pos-1_04665 FINAL SINGLE POINT ENERGY -95.743577193319 Magnitude (Debye) : 1.31039 N 1.218562 -2.324807 3.989640 H 1.754242 -1.462816 3.784706 H 0.443402 -2.115456 4.596798 C 0.673498 -2.939959 2.753758 H 0.148246 -2.252441 2.112469 H 1.471735 -3.424187 2.236916 H -0.003996 -3.757995 3.096840 Methylamine-30water-NPT-pos-1_04666 FINAL SINGLE POINT ENERGY -95.744097033879 Magnitude (Debye) : 1.24216 N 1.215782 -2.321050 3.991095 H 1.760125 -1.464153 3.820473 H 0.454718 -2.103521 4.625071 C 0.675558 -2.938556 2.757232 H 0.144600 -2.240486 2.095149 H 1.477489 -3.429762 2.243571 H -0.003750 -3.759187 3.089015 Methylamine-30water-NPT-pos-1_04667 FINAL SINGLE POINT ENERGY -95.744038998385 Magnitude (Debye) : 1.18173 N 1.213163 -2.317279 3.992393 H 1.760664 -1.471306 3.853465 H 0.466391 -2.090203 4.652783 C 0.677207 -2.937426 2.761534 H 0.142493 -2.229856 2.080357 H 1.487709 -3.436230 2.246366 H -0.001354 -3.753860 3.078463 Methylamine-30water-NPT-pos-1_04668 FINAL SINGLE POINT ENERGY -95.743300747445 Magnitude (Debye) : 1.13598 N 1.210459 -2.313693 3.993890 H 1.758615 -1.480960 3.881332 H 0.479630 -2.077488 4.677002 C 0.678519 -2.936263 2.766184 H 0.144558 -2.223847 2.071206 H 1.499883 -3.441642 2.247046 H 0.001966 -3.743251 3.066324 Methylamine-30water-NPT-pos-1_04669 FINAL SINGLE POINT ENERGY -95.742436058973 Magnitude (Debye) : 1.10797 N 1.207434 -2.310560 3.995865 H 1.757554 -1.488800 3.901980 H 0.494653 -2.067065 4.695589 C 0.679760 -2.934812 2.770740 H 0.152211 -2.224003 2.069268 H 1.511103 -3.443944 2.247659 H 0.004132 -3.729935 3.054144 Methylamine-30water-NPT-pos-1_04670 FINAL SINGLE POINT ENERGY -95.742189199028 Magnitude (Debye) : 1.09632 N 1.203984 -2.308090 3.998456 H 1.760434 -1.491521 3.913940 H 0.510360 -2.059970 4.707783 C 0.681274 -2.932885 2.774901 H 0.165518 -2.229974 2.074406 H 1.519066 -3.441688 2.249923 H 0.002776 -3.717126 3.043559 Methylamine-30water-NPT-pos-1_04671 FINAL SINGLE POINT ENERGY -95.742622688361 Magnitude (Debye) : 1.09651 N 1.200232 -2.306322 4.001648 H 1.768074 -1.488791 3.916571 H 0.524489 -2.056414 4.714362 C 0.683360 -2.930429 2.778581 H 0.183191 -2.239582 2.084788 H 1.522664 -3.434465 2.254851 H -0.003834 -3.707521 3.035870 Methylamine-30water-NPT-pos-1_04672 FINAL SINGLE POINT ENERGY -95.742973608136 Magnitude (Debye) : 1.10282 N 1.196526 -2.305104 4.005306 H 1.778772 -1.483488 3.910086 H 0.534147 -2.055802 4.717349 C 0.686165 -2.927599 2.781952 H 0.202744 -2.249095 2.097087 H 1.522214 -3.423052 2.262603 H -0.015847 -3.702152 3.031655 Methylamine-30water-NPT-pos-1_04673 FINAL SINGLE POINT ENERGY -95.742812835895 Magnitude (Debye) : 1.10982 N 1.193294 -2.304196 4.009241 H 1.789383 -1.479947 3.895468 H 0.536704 -2.057027 4.719145 C 0.689620 -2.924738 2.785396 H 0.221003 -2.254003 2.107170 H 1.519419 -3.409299 2.272489 H -0.031539 -3.700023 3.030678 Methylamine-30water-NPT-pos-1_04674 FINAL SINGLE POINT ENERGY -95.742644150641 Magnitude (Debye) : 1.11350 N 1.190871 -2.303394 4.013297 H 1.796827 -1.481807 3.874308 H 0.530866 -2.058938 4.721291 C 0.693436 -2.922206 2.789347 H 0.235209 -2.250565 2.111569 H 1.517005 -3.395752 2.283131 H -0.047961 -3.698778 3.032113 Methylamine-30water-NPT-pos-1_04675 FINAL SINGLE POINT ENERGY -95.742981274682 Magnitude (Debye) : 1.11226 N 1.189367 -2.302587 4.017417 H 1.799157 -1.490690 3.848547 H 0.517415 -2.060750 4.723523 C 0.697150 -2.920181 2.794070 H 0.244307 -2.237652 2.109257 H 1.517889 -3.384988 2.292889 H -0.062022 -3.695825 3.034902 Methylamine-30water-NPT-pos-1_04676 FINAL SINGLE POINT ENERGY -95.743435954558 Magnitude (Debye) : 1.10797 N 1.188654 -2.301789 4.021651 H 1.796053 -1.505778 3.820163 H 0.499014 -2.062091 4.723918 C 0.700267 -2.918582 2.799520 H 0.249414 -2.217440 2.102268 H 1.523951 -3.378794 2.300545 H -0.071392 -3.689251 3.038066 Methylamine-30water-NPT-pos-1_04677 FINAL SINGLE POINT ENERGY -95.743291788514 Magnitude (Debye) : 1.10662 N 1.188437 -2.301149 4.026096 H 1.788845 -1.524032 3.790856 H 0.479164 -2.062751 4.720012 C 0.702456 -2.917172 2.805373 H 0.253010 -2.194260 2.094506 H 1.535004 -3.377547 2.305931 H -0.075014 -3.678324 3.040897 Methylamine-30water-NPT-pos-1_04678 FINAL SINGLE POINT ENERGY -95.742360176099 Magnitude (Debye) : 1.11667 N 1.188375 -2.300906 4.030818 H 1.780010 -1.541074 3.761851 H 0.460961 -2.062376 4.710042 C 0.703672 -2.915692 2.811156 H 0.257701 -2.172717 2.089916 H 1.548736 -3.380236 2.310005 H -0.073304 -3.663679 3.043065 Methylamine-30water-NPT-pos-1_04679 FINAL SINGLE POINT ENERGY -95.741120828021 Magnitude (Debye) : 1.14555 N 1.188221 -2.301297 4.035800 H 1.772045 -1.552760 3.734056 H 0.446202 -2.060308 4.693690 C 0.704141 -2.913927 2.816389 H 0.265399 -2.156362 2.091290 H 1.561696 -3.385079 2.314340 H -0.068125 -3.647257 3.044643 Methylamine-30water-NPT-pos-1_04680 FINAL SINGLE POINT ENERGY -95.740148130008 Magnitude (Debye) : 1.19632 N 1.187948 -2.302441 4.040909 H 1.766132 -1.556956 3.708602 H 0.434992 -2.055565 4.672243 C 0.704254 -2.911732 2.820705 H 0.276994 -2.147094 2.099812 H 1.570602 -3.390311 2.320413 H -0.062419 -3.631932 3.046055 Methylamine-30water-NPT-pos-1_04681 FINAL SINGLE POINT ENERGY -95.739658965383 Magnitude (Debye) : 1.26615 N 1.187771 -2.304284 4.045912 H 1.761572 -1.554284 3.687281 H 0.425878 -2.046958 4.648214 C 0.704428 -2.909076 2.823928 H 0.292281 -2.144962 2.114967 H 1.573304 -3.394750 2.329100 H -0.059363 -3.620692 3.047869 Methylamine-30water-NPT-pos-1_04682 FINAL SINGLE POINT ENERGY -95.739560464086 Magnitude (Debye) : 1.34664 N 1.188038 -2.306646 4.050551 H 1.756494 -1.547298 3.672313 H 0.416665 -2.033380 4.624459 C 0.704965 -2.906109 2.826126 H 0.309976 -2.148104 2.134554 H 1.569248 -3.398067 2.340437 H -0.061143 -3.615475 3.050471 Methylamine-30water-NPT-pos-1_04683 FINAL SINGLE POINT ENERGY -95.739577383117 Magnitude (Debye) : 1.42628 N 1.189024 -2.309294 4.054662 H 1.749121 -1.538918 3.665599 H 0.405781 -2.014292 4.603022 C 0.705962 -2.903207 2.827621 H 0.327846 -2.152892 2.154857 H 1.559563 -3.400843 2.353576 H -0.067969 -3.616240 3.053775 Methylamine-30water-NPT-pos-1_04684 FINAL SINGLE POINT ENERGY -95.739513840715 Magnitude (Debye) : 1.49457 N 1.190780 -2.311988 4.058253 H 1.738694 -1.531253 3.668048 H 0.393510 -1.990226 4.584357 C 0.707286 -2.900900 2.828917 H 0.343161 -2.154680 2.171336 H 1.546831 -3.404448 2.366916 H -0.078085 -3.620967 3.057200 Methylamine-30water-NPT-pos-1_04685 FINAL SINGLE POINT ENERGY -95.739648402437 Magnitude (Debye) : 1.54533 N 1.193092 -2.314514 4.061485 H 1.725812 -1.525062 3.679287 H 0.382040 -1.962935 4.567537 C 0.708633 -2.899665 2.830520 H 0.353646 -2.149567 2.180179 H 1.534446 -3.410667 2.378432 H -0.088754 -3.626571 3.059928 Methylamine-30water-NPT-pos-1_04686 FINAL SINGLE POINT ENERGY -95.740275896119 Magnitude (Debye) : 1.57732 N 1.195583 -2.316714 4.064584 H 1.712350 -1.519756 3.697728 H 0.374305 -1.935020 4.551237 C 0.709630 -2.899695 2.832709 H 0.358593 -2.136625 2.180171 H 1.525483 -3.421010 2.386274 H -0.097439 -3.630026 3.061242 Methylamine-30water-NPT-pos-1_04687 FINAL SINGLE POINT ENERGY -95.741098672620 Magnitude (Debye) : 1.59339 N 1.197851 -2.318509 4.067739 H 1.701015 -1.513826 3.720945 H 0.372504 -1.909243 4.534688 C 0.709971 -2.900836 2.835407 H 0.359213 -2.118707 2.173284 H 1.521428 -3.435882 2.389453 H -0.102586 -3.629186 3.060760 Methylamine-30water-NPT-pos-1_04688 FINAL SINGLE POINT ENERGY -95.741598348775 Magnitude (Debye) : 1.59921 N 1.199605 -2.319880 4.071033 H 1.694573 -1.505762 3.746308 H 0.377142 -1.887860 4.518157 C 0.709567 -2.902723 2.838260 H 0.357876 -2.100935 2.163379 H 1.521520 -3.454136 2.388260 H -0.103963 -3.623187 3.058543 Methylamine-30water-NPT-pos-1_04689 FINAL SINGLE POINT ENERGY -95.741580611121 Magnitude (Debye) : 1.60134 N 1.200764 -2.320824 4.074427 H 1.694941 -1.495227 3.771661 H 0.386726 -1.872159 4.502970 C 0.708585 -2.904966 2.840809 H 0.357015 -2.088385 2.154350 H 1.523266 -3.473398 2.384091 H -0.102690 -3.612559 3.055111 Methylamine-30water-NPT-pos-1_04690 FINAL SINGLE POINT ENERGY -95.741243005299 Magnitude (Debye) : 1.60453 N 1.201482 -2.321313 4.077784 H 1.702590 -1.483766 3.795698 H 0.398102 -1.862274 4.491206 C 0.707390 -2.907238 2.842654 H 0.358435 -2.084545 2.148967 H 1.523671 -3.490955 2.378843 H -0.101036 -3.599070 3.051378 Methylamine-30water-NPT-pos-1_04691 FINAL SINGLE POINT ENERGY -95.741105901179 Magnitude (Debye) : 1.60985 N 1.202087 -2.321295 4.080932 H 1.716594 -1.474410 3.817839 H 0.407391 -1.857378 4.485136 C 0.706416 -2.909306 2.843553 H 0.363052 -2.090730 2.148449 H 1.520376 -3.504622 2.374286 H -0.101870 -3.585224 3.048474 Methylamine-30water-NPT-pos-1_04692 FINAL SINGLE POINT ENERGY -95.741685789954 Magnitude (Debye) : 1.61457 N 1.202928 -2.320725 4.083745 H 1.735167 -1.470436 3.837856 H 0.411447 -1.856332 4.486437 C 0.706031 -2.911068 2.843474 H 0.370835 -2.105953 2.152353 H 1.512293 -3.513283 2.371652 H -0.107687 -3.573368 3.047460 Methylamine-30water-NPT-pos-1_04693 FINAL SINGLE POINT ENERGY -95.742827559058 Magnitude (Debye) : 1.61336 N 1.204219 -2.319573 4.086193 H 1.756308 -1.474141 3.855557 H 0.409321 -1.858502 4.495450 C 0.706418 -2.912591 2.842623 H 0.380826 -2.127008 2.158569 H 1.499829 -3.517125 2.371418 H -0.119452 -3.564711 3.049003 Methylamine-30water-NPT-pos-1_04694 FINAL SINGLE POINT ENERGY -95.743658805407 Magnitude (Debye) : 1.60012 N 1.205949 -2.317841 4.088351 H 1.778329 -1.486118 3.870646 H 0.402781 -1.864127 4.510915 C 0.707512 -2.914116 2.841436 H 0.391269 -2.148886 2.163547 H 1.484840 -3.517644 2.373255 H -0.135989 -3.558830 3.053171 Methylamine-30water-NPT-pos-1_04695 FINAL SINGLE POINT ENERGY -95.743733249941 Magnitude (Debye) : 1.56991 N 1.207916 -2.315604 4.090357 H 1.800233 -1.505094 3.882719 H 0.395431 -1.873910 4.530424 C 0.709028 -2.915938 2.840483 H 0.400076 -2.165972 2.163192 H 1.470289 -3.517394 2.376143 H -0.154415 -3.554060 3.059473 Methylamine-30water-NPT-pos-1_04696 FINAL SINGLE POINT ENERGY -95.743620579302 Magnitude (Debye) : 1.52049 N 1.209822 -2.313048 4.092340 H 1.821895 -1.528236 3.891331 H 0.391121 -1.888249 4.551266 C 0.710549 -2.918215 2.840279 H 0.405725 -2.174211 2.154638 H 1.459474 -3.519339 2.378747 H -0.171292 -3.548383 3.067093 Methylamine-30water-NPT-pos-1_04697 FINAL SINGLE POINT ENERGY -95.743891360937 Magnitude (Debye) : 1.45347 N 1.211388 -2.310451 4.094358 H 1.843856 -1.551943 3.896147 H 0.392578 -1.906673 4.571226 C 0.711652 -2.920825 2.841053 H 0.408124 -2.173134 2.138036 H 1.454804 -3.525778 2.380073 H -0.183754 -3.540219 3.075150 Methylamine-30water-NPT-pos-1_04698 FINAL SINGLE POINT ENERGY -95.744263003836 Magnitude (Debye) : 1.37506 N 1.212469 -2.308125 4.096357 H 1.866655 -1.573023 3.897159 H 0.400642 -1.927696 4.589133 C 0.712058 -2.923425 2.842676 H 0.408659 -2.165892 2.116692 H 1.456645 -3.537323 2.380165 H -0.190204 -3.528885 3.082910 Methylamine-30water-NPT-pos-1_04699 FINAL SINGLE POINT ENERGY -95.744031016184 Magnitude (Debye) : 1.29546 N 1.213146 -2.306333 4.098177 H 1.889939 -1.589793 3.894883 H 0.414061 -1.948987 4.605127 C 0.711749 -2.925644 2.844777 H 0.409392 -2.157292 2.095388 H 1.463097 -3.552629 2.380279 H -0.190616 -3.514741 3.089948 Methylamine-30water-NPT-pos-1_04700 FINAL SINGLE POINT ENERGY -95.742966576820 Magnitude (Debye) : 1.22605 N 1.213741 -2.305247 4.099581 H 1.912058 -1.602384 3.890377 H 0.429900 -1.967784 4.620547 C 0.710958 -2.927209 2.846936 H 0.412193 -2.151710 2.078519 H 1.470904 -3.569134 2.382379 H -0.186535 -3.499147 3.096221 Methylamine-30water-NPT-pos-1_04701 FINAL SINGLE POINT ENERGY -95.741730472513 Magnitude (Debye) : 1.17562 N 1.214700 -2.304950 4.100327 H 1.930541 -1.612053 3.885007 H 0.444710 -1.981536 4.637235 C 0.710070 -2.927962 2.848824 H 0.418279 -2.151974 2.069049 H 1.476781 -3.584161 2.388327 H -0.180767 -3.484182 3.102052 Methylamine-30water-NPT-pos-1_04702 FINAL SINGLE POINT ENERGY -95.741303523641 Magnitude (Debye) : 1.14791 N 1.216395 -2.305446 4.100277 H 1.943108 -1.620102 3.880049 H 0.456293 -1.988658 4.656302 C 0.709487 -2.927850 2.850271 H 0.428092 -2.159010 2.068155 H 1.478399 -3.595774 2.399292 H -0.176621 -3.472104 3.107965 Methylamine-30water-NPT-pos-1_04703 FINAL SINGLE POINT ENERGY -95.741926805228 Magnitude (Debye) : 1.14124 N 1.218954 -2.306684 4.099482 H 1.948555 -1.627076 3.876355 H 0.464967 -1.989001 4.677032 C 0.709487 -2.926940 2.851311 H 0.441290 -2.171809 2.075123 H 1.474856 -3.603217 2.415470 H -0.176708 -3.464575 3.114360 Methylamine-30water-NPT-pos-1_04704 FINAL SINGLE POINT ENERGY -95.742745639415 Magnitude (Debye) : 1.15001 N 1.222246 -2.308585 4.098178 H 1.947185 -1.632470 3.874186 H 0.473200 -1.983674 4.696904 C 0.710123 -2.925445 2.852202 H 0.456792 -2.187495 2.087327 H 1.466777 -3.607062 2.436057 H -0.181817 -3.461964 3.121188 Methylamine-30water-NPT-pos-1_04705 FINAL SINGLE POINT ENERGY -95.742842111562 Magnitude (Debye) : 1.16736 N 1.225994 -2.311085 4.096699 H 1.940721 -1.634878 3.873222 H 0.483946 -1.974380 4.712742 C 0.711205 -2.923715 2.853414 H 0.472935 -2.201669 2.100475 H 1.456166 -3.609128 2.459400 H -0.190628 -3.463189 3.127835 Methylamine-30water-NPT-pos-1_04706 FINAL SINGLE POINT ENERGY -95.742424504769 Magnitude (Debye) : 1.18781 N 1.229921 -2.314151 4.095357 H 1.931715 -1.632566 3.872747 H 0.499063 -1.962750 4.722053 C 0.712377 -2.922141 2.855506 H 0.487883 -2.209474 2.109606 H 1.445905 -3.612079 2.483316 H -0.200487 -3.466199 3.133329 Methylamine-30water-NPT-pos-1_04707 FINAL SINGLE POINT ENERGY -95.742540562693 Magnitude (Debye) : 1.20855 N 1.233881 -2.317745 4.094359 H 1.922541 -1.624375 3.871986 H 0.518531 -1.949919 4.723881 C 0.713243 -2.921002 2.858905 H 0.500351 -2.207610 2.111137 H 1.438830 -3.618569 2.505614 H -0.208628 -3.468731 3.136704 Methylamine-30water-NPT-pos-1_04708 FINAL SINGLE POINT ENERGY -95.743398296119 Magnitude (Debye) : 1.22946 N 1.237929 -2.321786 4.093767 H 1.914441 -1.610638 3.870450 H 0.540379 -1.936342 4.719080 C 0.713499 -2.920357 2.863682 H 0.510202 -2.196273 2.104885 H 1.436534 -3.630063 2.524693 H -0.213142 -3.468951 3.137315 Methylamine-30water-NPT-pos-1_04709 FINAL SINGLE POINT ENERGY -95.743949181043 Magnitude (Debye) : 1.25243 N 1.242311 -2.326129 4.093512 H 1.907281 -1.593463 3.868072 H 0.561227 -1.921834 4.710023 C 0.713044 -2.920086 2.869511 H 0.518367 -2.179191 2.094163 H 1.438581 -3.645995 2.539908 H -0.213471 -3.465831 3.135017 Methylamine-30water-NPT-pos-1_04710 FINAL SINGLE POINT ENERGY -95.743452575738 Magnitude (Debye) : 1.28036 N 1.247340 -2.330581 4.093464 H 1.900155 -1.576115 3.865081 H 0.577406 -1.905947 4.699687 C 0.712022 -2.920026 2.875835 H 0.526168 -2.161662 2.083837 H 1.442747 -3.663927 2.551475 H -0.210529 -3.459295 3.130194 Methylamine-30water-NPT-pos-1_04711 FINAL SINGLE POINT ENERGY -95.742319177081 Magnitude (Debye) : 1.31546 N 1.253232 -2.334914 4.093535 H 1.892286 -1.561905 3.861732 H 0.586443 -1.888720 4.690295 C 0.710768 -2.920052 2.882078 H 0.534709 -2.148447 2.078236 H 1.446072 -3.680608 2.560040 H -0.206517 -3.450165 3.123696 Methylamine-30water-NPT-pos-1_04712 FINAL SINGLE POINT ENERGY -95.741444298712 Magnitude (Debye) : 1.35769 N 1.259975 -2.338876 4.093757 H 1.883659 -1.553213 3.858111 H 0.588144 -1.871362 4.682317 C 0.709692 -2.920090 2.887772 H 0.544609 -2.142612 2.080034 H 1.445968 -3.693143 2.566260 H -0.204403 -3.439851 3.116651 Methylamine-30water-NPT-pos-1_04713 FINAL SINGLE POINT ENERGY -95.741347054025 Magnitude (Debye) : 1.40470 N 1.267323 -2.342224 4.094264 H 1.875217 -1.550942 3.854049 H 0.584467 -1.856226 4.674614 C 0.709142 -2.920122 2.892628 H 0.555973 -2.145151 2.089910 H 1.440888 -3.699784 2.570551 H -0.206970 -3.429788 3.110194 Methylamine-30water-NPT-pos-1_04714 FINAL SINGLE POINT ENERGY -95.741890191935 Magnitude (Debye) : 1.45255 N 1.274885 -2.344788 4.095220 H 1.868741 -1.554418 3.849140 H 0.578372 -1.845992 4.665513 C 0.709294 -2.920217 2.896576 H 0.568439 -2.154919 2.106509 H 1.430588 -3.700288 2.572989 H -0.215663 -3.420782 3.105177 Methylamine-30water-NPT-pos-1_04715 FINAL SINGLE POINT ENERGY -95.742397845783 Magnitude (Debye) : 1.49629 N 1.282242 -2.346521 4.096735 H 1.866472 -1.561716 3.842854 H 0.572555 -1.842675 4.653887 C 0.710077 -2.920553 2.899778 H 0.581243 -2.168702 2.126524 H 1.416138 -3.696009 2.573307 H -0.229844 -3.412613 3.102010 Methylamine-30water-NPT-pos-1_04716 FINAL SINGLE POINT ENERGY -95.742343756370 Magnitude (Debye) : 1.53024 N 1.289048 -2.347486 4.098814 H 1.870462 -1.570472 3.834772 H 0.568619 -1.846965 4.639724 C 0.711211 -2.921389 2.902598 H 0.593333 -2.181649 2.145133 H 1.399715 -3.689712 2.570935 H -0.247003 -3.404217 3.100707 Methylamine-30water-NPT-pos-1_04717 FINAL SINGLE POINT ENERGY -95.742059562356 Magnitude (Debye) : 1.54908 N 1.295124 -2.347804 4.101331 H 1.881772 -1.578983 3.824922 H 0.566727 -1.857983 4.624242 C 0.712302 -2.922960 2.905480 H 0.603642 -2.188577 2.157311 H 1.384100 -3.684998 2.565164 H -0.263787 -3.394265 3.101074 Methylamine-30water-NPT-pos-1_04718 FINAL SINGLE POINT ENERGY -95.742231003352 Magnitude (Debye) : 1.54945 N 1.300496 -2.347596 4.104032 H 1.899881 -1.587035 3.814059 H 0.565639 -1.873420 4.609664 C 0.712990 -2.925342 2.908729 H 0.611467 -2.186238 2.160044 H 1.371757 -3.685182 2.555488 H -0.277160 -3.381746 3.102889 Methylamine-30water-NPT-pos-1_04719 FINAL SINGLE POINT ENERGY -95.742731668276 Magnitude (Debye) : 1.53133 N 1.305358 -2.346946 4.106574 H 1.922725 -1.595811 3.803635 H 0.563278 -1.890099 4.598643 C 0.713079 -2.928379 2.912321 H 0.616732 -2.175164 2.154067 H 1.363761 -3.691916 2.542074 H -0.285221 -3.366306 3.106020 Methylamine-30water-NPT-pos-1_04720 FINAL SINGLE POINT ENERGY -95.742781215059 Magnitude (Debye) : 1.49865 N 1.309944 -2.345894 4.108608 H 1.947412 -1.606991 3.795407 H 0.557931 -1.904971 4.593314 C 0.712612 -2.931761 2.915897 H 0.619892 -2.159294 2.143361 H 1.359269 -3.704408 2.526097 H -0.287609 -3.348357 3.110470 Methylamine-30water-NPT-pos-1_04721 FINAL SINGLE POINT ENERGY -95.741995497217 Magnitude (Debye) : 1.45846 N 1.314362 -2.344445 4.109883 H 1.971167 -1.621683 3.790898 H 0.549680 -1.916136 4.594344 C 0.711860 -2.935156 2.918941 H 0.621600 -2.143812 2.132940 H 1.356008 -3.719902 2.509587 H -0.285551 -3.329009 3.116399 Methylamine-30water-NPT-pos-1_04722 FINAL SINGLE POINT ENERGY -95.740688868944 Magnitude (Debye) : 1.41852 N 1.318509 -2.342584 4.110307 H 1.992108 -1.639766 3.790964 H 0.540929 -1.923218 4.600635 C 0.711215 -2.938293 2.920978 H 0.622456 -2.133163 2.126918 H 1.351364 -3.734975 2.494869 H -0.281550 -3.309852 3.124098 Methylamine-30water-NPT-pos-1_04723 FINAL SINGLE POINT ENERGY -95.739609641207 Magnitude (Debye) : 1.38459 N 1.322121 -2.340335 4.109928 H 2.009664 -1.659743 3.795602 H 0.535443 -1.926872 4.609964 C 0.711058 -2.940968 2.921693 H 0.622884 -2.130083 2.127632 H 1.343357 -3.746785 2.483952 H -0.278611 -3.292576 3.133895 Methylamine-30water-NPT-pos-1_04724 FINAL SINGLE POINT ENERGY -95.739399272921 Magnitude (Debye) : 1.35880 N 1.324889 -2.337792 4.108869 H 2.024586 -1.679045 3.803999 H 0.536679 -1.927961 4.620021 C 0.711616 -2.943057 2.920995 H 0.623102 -2.135321 2.135444 H 1.331146 -3.753806 2.478108 H -0.279056 -3.278504 3.145961 Methylamine-30water-NPT-pos-1_04725 FINAL SINGLE POINT ENERGY -95.739986262733 Magnitude (Debye) : 1.33950 N 1.326590 -2.335114 4.107257 H 2.038463 -1.694751 3.814839 H 0.546469 -1.926965 4.629235 C 0.712866 -2.944528 2.919045 H 0.623088 -2.147603 2.148764 H 1.315178 -3.756143 2.477683 H -0.283434 -3.268223 3.160095 Methylamine-30water-NPT-pos-1_04726 FINAL SINGLE POINT ENERGY -95.740561392308 Magnitude (Debye) : 1.32242 N 1.327190 -2.332475 4.105160 H 2.052749 -1.704598 3.826772 H 0.564428 -1.923705 4.637220 C 0.714529 -2.945446 2.916267 H 0.622562 -2.163704 2.164158 H 1.297123 -3.755560 2.482066 H -0.290256 -3.261550 3.175612 Methylamine-30water-NPT-pos-1_04727 FINAL SINGLE POINT ENERGY -95.740413770595 Magnitude (Debye) : 1.30261 N 1.326914 -2.329998 4.102558 H 2.067712 -1.707873 3.838849 H 0.588048 -1.917350 4.644827 C 0.716155 -2.945942 2.913300 H 0.621004 -2.178914 2.176813 H 1.279561 -3.755158 2.489855 H -0.296765 -3.257800 3.191464 Methylamine-30water-NPT-pos-1_04728 FINAL SINGLE POINT ENERGY -95.739957767399 Magnitude (Debye) : 1.27653 N 1.326207 -2.327728 4.099360 H 2.082058 -1.705582 3.850591 H 0.613524 -1.906717 4.653736 C 0.717276 -2.946154 2.910835 H 0.617808 -2.188381 2.181798 H 1.265327 -3.758478 2.499290 H -0.300163 -3.256156 3.206491 Methylamine-30water-NPT-pos-1_04729 FINAL SINGLE POINT ENERGY -95.740272411881 Magnitude (Debye) : 1.24371 N 1.325577 -2.325625 4.095482 H 2.093557 -1.699803 3.861708 H 0.637285 -1.890973 4.665463 C 0.717543 -2.946127 2.909366 H 0.612598 -2.189369 2.176170 H 1.256521 -3.767993 2.508944 H -0.298625 -3.255937 3.219687 Methylamine-30water-NPT-pos-1_04730 FINAL SINGLE POINT ENERGY -95.741335679115 Magnitude (Debye) : 1.20735 N 1.325391 -2.323561 4.090943 H 2.100148 -1.692702 3.871753 H 0.657596 -1.870546 4.680099 C 0.716818 -2.945773 2.908973 H 0.605539 -2.182952 2.160601 H 1.253641 -3.783658 2.518328 H -0.291822 -3.256749 3.230393 Methylamine-30water-NPT-pos-1_04731 FINAL SINGLE POINT ENERGY -95.741915079388 Magnitude (Debye) : 1.17360 N 1.325782 -2.321341 4.085923 H 2.100836 -1.685795 3.879947 H 0.675001 -1.847527 4.695769 C 0.715187 -2.944933 2.909341 H 0.597342 -2.173435 2.138968 H 1.255496 -3.802649 2.527936 H -0.281018 -3.258546 3.238411 Methylamine-30water-NPT-pos-1_04732 FINAL SINGLE POINT ENERGY -95.741328764857 Magnitude (Debye) : 1.14893 N 1.326689 -2.318767 4.080707 H 2.096083 -1.679607 3.885200 H 0.691257 -1.825116 4.709374 C 0.712908 -2.943480 2.909964 H 0.588954 -2.166074 2.116345 H 1.259946 -3.820547 2.538704 H -0.268795 -3.261615 3.244016 Methylamine-30water-NPT-pos-1_04733 FINAL SINGLE POINT ENERGY -95.740249732212 Magnitude (Debye) : 1.13743 N 1.327966 -2.315710 4.075586 H 2.087716 -1.673686 3.886251 H 0.707840 -1.806500 4.717997 C 0.710306 -2.941355 2.910359 H 0.581230 -2.165089 2.097170 H 1.264853 -3.833013 2.551364 H -0.258381 -3.266435 3.247836 Methylamine-30water-NPT-pos-1_04734 FINAL SINGLE POINT ENERGY -95.739864945757 Magnitude (Debye) : 1.13974 N 1.329479 -2.312151 4.070768 H 2.078379 -1.666942 3.881877 H 0.725012 -1.793886 4.720016 C 0.707652 -2.938575 2.910202 H 0.574744 -2.172765 2.084319 H 1.268727 -3.837030 2.566059 H -0.252601 -3.273401 3.250560 Methylamine-30water-NPT-pos-1_04735 FINAL SINGLE POINT ENERGY -95.740646372757 Magnitude (Debye) : 1.15387 N 1.331181 -2.308169 4.066328 H 2.070618 -1.658302 3.871162 H 0.741576 -1.787973 4.715605 C 0.705068 -2.935232 2.909398 H 0.569704 -2.189252 2.078783 H 1.271016 -3.831514 2.582257 H -0.252782 -3.282469 3.252591 Methylamine-30water-NPT-pos-1_04736 FINAL SINGLE POINT ENERGY -95.741894035479 Magnitude (Debye) : 1.17628 N 1.333163 -2.303900 4.062199 H 2.065862 -1.647462 3.853774 H 0.755104 -1.787818 4.706713 C 0.702477 -2.931504 2.908110 H 0.565922 -2.212613 2.079537 H 1.272180 -3.817496 2.598822 H -0.258228 -3.292963 3.253849 Methylamine-30water-NPT-pos-1_04737 FINAL SINGLE POINT ENERGY -95.742464665687 Magnitude (Debye) : 1.20247 N 1.335654 -2.299475 4.058195 H 2.063859 -1.635299 3.830168 H 0.762574 -1.791179 4.696495 C 0.699649 -2.927639 2.906748 H 0.562797 -2.239011 2.083531 H 1.273627 -3.797967 2.614180 H -0.266621 -3.303682 3.253885 Methylamine-30water-NPT-pos-1_04738 FINAL SINGLE POINT ENERGY -95.742155152745 Magnitude (Debye) : 1.22759 N 1.338914 -2.294967 4.054090 H 2.062957 -1.623597 3.801587 H 0.761486 -1.795452 4.688059 C 0.696303 -2.923926 2.905884 H 0.559399 -2.263297 2.086125 H 1.277405 -3.777251 2.626586 H -0.275047 -3.313275 3.252197 Methylamine-30water-NPT-pos-1_04739 FINAL SINGLE POINT ENERGY -95.741986679588 Magnitude (Debye) : 1.24764 N 1.343084 -2.290346 4.049738 H 2.060986 -1.614250 3.769828 H 0.751235 -1.798961 4.682839 C 0.692219 -2.920628 2.906064 H 0.554743 -2.280440 2.082570 H 1.285481 -3.759689 2.634511 H -0.281028 -3.320647 3.248531 Methylamine-30water-NPT-pos-1_04740 FINAL SINGLE POINT ENERGY -95.742696354305 Magnitude (Debye) : 1.26096 N 1.348067 -2.285488 4.045148 H 2.056206 -1.608476 3.736863 H 0.733851 -1.801675 4.679735 C 0.687339 -2.917917 2.907546 H 0.548262 -2.287605 2.070512 H 1.298696 -3.747934 2.637072 H -0.283193 -3.325250 3.243055 Methylamine-30water-NPT-pos-1_04741 FINAL SINGLE POINT ENERGY -95.743516778549 Magnitude (Debye) : 1.26889 N 1.353542 -2.280246 4.040458 H 2.047909 -1.606347 3.704447 H 0.713339 -1.804703 4.675862 C 0.681826 -2.915836 2.910130 H 0.540139 -2.285412 2.051759 H 1.315975 -3.741846 2.634278 H -0.281573 -3.327217 3.236399 Methylamine-30water-NPT-pos-1_04742 FINAL SINGLE POINT ENERGY -95.743270878304 Magnitude (Debye) : 1.27535 N 1.359064 -2.274550 4.035839 H 2.036600 -1.606704 3.673807 H 0.694126 -1.809139 4.668184 C 0.676055 -2.914325 2.913236 H 0.531156 -2.277119 2.031455 H 1.334498 -3.738900 2.626927 H -0.277567 -3.327348 3.229595 Methylamine-30water-NPT-pos-1_04743 FINAL SINGLE POINT ENERGY -95.741921868634 Magnitude (Debye) : 1.28543 N 1.364191 -2.268454 4.031407 H 2.023764 -1.607428 3.645495 H 0.679614 -1.815208 4.654846 C 0.670529 -2.913273 2.916158 H 0.522224 -2.266669 2.015535 H 1.350724 -3.735696 2.616227 H -0.273532 -3.326938 3.223922 Methylamine-30water-NPT-pos-1_04744 FINAL SINGLE POINT ENERGY -95.740478813571 Magnitude (Debye) : 1.30361 N 1.368592 -2.262121 4.027185 H 2.011272 -1.606051 3.619517 H 0.671329 -1.821959 4.635763 C 0.665749 -2.912562 2.918293 H 0.514009 -2.257215 2.008634 H 1.361526 -3.729422 2.603417 H -0.271960 -3.327399 3.220632 Methylamine-30water-NPT-pos-1_04745 FINAL SINGLE POINT ENERGY -95.739846403116 Magnitude (Debye) : 1.33267 N 1.372133 -2.255771 4.023082 H 2.000567 -1.600625 3.595735 H 0.668606 -1.827338 4.612663 C 0.662065 -2.912098 2.919267 H 0.506768 -2.250514 2.013183 H 1.364933 -3.718668 2.589495 H -0.274365 -3.329735 3.220613 Methylamine-30water-NPT-pos-1_04746 FINAL SINGLE POINT ENERGY -95.740057169641 Magnitude (Debye) : 1.37321 N 1.374913 -2.249606 4.018894 H 1.992038 -1.590452 3.574334 H 0.668839 -1.828542 4.588653 C 0.659579 -2.911841 2.918992 H 0.500302 -2.246798 2.029206 H 1.360477 -3.703684 2.575061 H -0.280440 -3.334131 3.224140 Methylamine-30water-NPT-pos-1_04747 FINAL SINGLE POINT ENERGY -95.740509475976 Magnitude (Debye) : 1.42271 N 1.377200 -2.243758 4.014373 H 1.984961 -1.576249 3.556007 H 0.668554 -1.822735 4.567205 C 0.658131 -2.911806 2.917668 H 0.493945 -2.244759 2.054383 H 1.349277 -3.686329 2.560199 H -0.288076 -3.339924 3.230865 Methylamine-30water-NPT-pos-1_04748 FINAL SINGLE POINT ENERGY -95.740684690782 Magnitude (Debye) : 1.47507 N 1.379262 -2.238249 4.009344 H 1.978057 -1.559665 3.541720 H 0.665319 -1.808179 4.550612 C 0.657382 -2.912045 2.915746 H 0.486578 -2.241654 2.084352 H 1.333878 -3.669746 2.544443 H -0.294254 -3.345982 3.240049 Methylamine-30water-NPT-pos-1_04749 FINAL SINGLE POINT ENERGY -95.740573756598 Magnitude (Debye) : 1.52224 N 1.381197 -2.232980 4.003824 H 1.970221 -1.542541 3.532236 H 0.659411 -1.785216 4.538813 C 0.656940 -2.912608 2.913824 H 0.476767 -2.233857 2.113584 H 1.317667 -3.657616 2.526901 H -0.296189 -3.351215 3.250884 Methylamine-30water-NPT-pos-1_04750 FINAL SINGLE POINT ENERGY -95.740731855700 Magnitude (Debye) : 1.55737 N 1.382903 -2.227766 3.998022 H 1.961047 -1.526305 3.527712 H 0.653689 -1.756296 4.529667 C 0.656496 -2.913506 2.912441 H 0.463158 -2.218253 2.137198 H 1.303764 -3.652866 2.506695 H -0.292188 -3.354962 3.262744 Methylamine-30water-NPT-pos-1_04751 FINAL SINGLE POINT ENERGY -95.741445203609 Magnitude (Debye) : 1.57719 N 1.384184 -2.222420 3.992230 H 1.951021 -1.511682 3.527530 H 0.651805 -1.724988 4.520379 C 0.655907 -2.914643 2.911826 H 0.445084 -2.194196 2.153103 H 1.293737 -3.656222 2.483642 H -0.282046 -3.357177 3.275340 Methylamine-30water-NPT-pos-1_04752 FINAL SINGLE POINT ENERGY -95.742007953425 Magnitude (Debye) : 1.58265 N 1.384877 -2.216821 3.986710 H 1.941412 -1.498699 3.530367 H 0.656341 -1.694785 4.508872 C 0.655225 -2.915790 2.911788 H 0.422975 -2.164508 2.162728 H 1.287055 -3.665623 2.458723 H -0.267051 -3.358453 3.288773 Methylamine-30water-NPT-pos-1_04753 FINAL SINGLE POINT ENERGY -95.741605872644 Magnitude (Debye) : 1.57815 N 1.384937 -2.210942 3.981630 H 1.933955 -1.486946 3.534462 H 0.667846 -1.668246 4.494464 C 0.654628 -2.916627 2.911855 H 0.398177 -2.134406 2.169606 H 1.281733 -3.677057 2.433898 H -0.249640 -3.359891 3.303498 Methylamine-30water-NPT-pos-1_04754 FINAL SINGLE POINT ENERGY -95.740354407671 Magnitude (Debye) : 1.56977 N 1.384479 -2.204846 3.977029 H 1.930355 -1.476036 3.538033 H 0.684655 -1.646536 4.478013 C 0.654316 -2.916829 2.911515 H 0.372369 -2.109413 2.177305 H 1.275555 -3.686152 2.411427 H -0.232669 -3.362796 3.320128 Methylamine-30water-NPT-pos-1_04755 FINAL SINGLE POINT ENERGY -95.739093272899 Magnitude (Debye) : 1.56308 N 1.383781 -2.198652 3.972819 H 1.931792 -1.466105 3.539697 H 0.703274 -1.629283 4.461679 C 0.654398 -2.916143 2.910418 H 0.347027 -2.093770 2.188179 H 1.267022 -3.689484 2.393166 H -0.218388 -3.368198 3.339064 Methylamine-30water-NPT-pos-1_04756 FINAL SINGLE POINT ENERGY -95.738587365824 Magnitude (Debye) : 1.56137 N 1.383238 -2.192498 3.968810 H 1.938589 -1.458052 3.538742 H 0.719310 -1.614893 4.448296 C 0.654803 -2.914436 2.908473 H 0.323100 -2.089725 2.202993 H 1.255788 -3.685268 2.380114 H -0.207534 -3.376397 3.360081 Methylamine-30water-NPT-pos-1_04757 FINAL SINGLE POINT ENERGY -95.739009967252 Magnitude (Debye) : 1.56454 N 1.383251 -2.186481 3.964794 H 1.950182 -1.453337 3.535150 H 0.729024 -1.601538 4.440280 C 0.655285 -2.911705 2.905880 H 0.300817 -2.097308 2.220960 H 1.242756 -3.673592 2.372202 H -0.199129 -3.386814 3.382147 Methylamine-30water-NPT-pos-1_04758 FINAL SINGLE POINT ENERGY -95.739782239661 Magnitude (Debye) : 1.56898 N 1.384083 -2.180600 3.960649 H 1.965378 -1.453431 3.529406 H 0.730990 -1.588510 4.438431 C 0.655488 -2.908068 2.903110 H 0.279545 -2.114302 2.239852 H 1.229977 -3.656349 2.368253 H -0.191093 -3.398267 3.403652 Methylamine-30water-NPT-pos-1_04759 FINAL SINGLE POINT ENERGY -95.740139221016 Magnitude (Debye) : 1.56857 N 1.385786 -2.174743 3.956395 H 1.982754 -1.459238 3.522209 H 0.726721 -1.576889 4.441457 C 0.655071 -2.903738 2.900822 H 0.257737 -2.136466 2.256261 H 1.220327 -3.636822 2.366184 H -0.181228 -3.409486 3.422894 Methylamine-30water-NPT-pos-1_04760 FINAL SINGLE POINT ENERGY -95.740214251038 Magnitude (Debye) : 1.55685 N 1.388229 -2.168764 3.952152 H 2.001033 -1.470723 3.514209 H 0.719729 -1.568839 4.446652 C 0.653813 -2.898982 2.899717 H 0.233189 -2.158434 2.266281 H 1.216787 -3.618683 2.363598 H -0.168004 -3.419567 3.438556 Methylamine-30water-NPT-pos-1_04761 FINAL SINGLE POINT ENERGY -95.741025250398 Magnitude (Debye) : 1.52933 N 1.391187 -2.162568 3.948055 H 2.019376 -1.486846 3.505815 H 0.713867 -1.566243 4.451140 C 0.651672 -2.894061 2.900297 H 0.203958 -2.175613 2.266931 H 1.221327 -3.604469 2.358778 H -0.150969 -3.428232 3.450004 Methylamine-30water-NPT-pos-1_04762 FINAL SINGLE POINT ENERGY -95.742784574007 Magnitude (Debye) : 1.48498 N 1.394432 -2.156180 3.944180 H 2.037486 -1.505780 3.497142 H 0.712011 -1.569702 4.452884 C 0.648764 -2.889137 2.902638 H 0.169733 -2.186343 2.257854 H 1.233910 -3.594310 2.351589 H -0.130832 -3.435923 3.457414 Methylamine-30water-NPT-pos-1_04763 FINAL SINGLE POINT ENERGY -95.744277802056 Magnitude (Debye) : 1.42721 N 1.397794 -2.149745 3.940507 H 2.055477 -1.525368 3.488116 H 0.715381 -1.578142 4.451235 C 0.645300 -2.884228 2.906343 H 0.132560 -2.192433 2.241860 H 1.252393 -3.585965 2.343538 H -0.109314 -3.443732 3.461717 Methylamine-30water-NPT-pos-1_04764 FINAL SINGLE POINT ENERGY -95.744382702010 Magnitude (Debye) : 1.36377 N 1.401209 -2.143495 3.936912 H 2.073533 -1.543656 3.478685 H 0.723338 -1.588891 4.447088 C 0.641531 -2.879263 2.910728 H 0.096094 -2.197540 2.223672 H 1.273419 -3.576118 2.336950 H -0.088729 -3.453159 3.464370 Methylamine-30water-NPT-pos-1_04765 FINAL SINGLE POINT ENERGY -95.743352492271 Magnitude (Debye) : 1.30496 N 1.404746 -2.137703 3.933185 H 2.091527 -1.559319 3.469036 H 0.733694 -1.598144 4.442641 C 0.637710 -2.874163 2.915099 H 0.064148 -2.205082 2.208080 H 1.293597 -3.561853 2.333937 H -0.071268 -3.465649 3.466879 Methylamine-30water-NPT-pos-1_04766 FINAL SINGLE POINT ENERGY -95.742422314447 Magnitude (Debye) : 1.26040 N 1.408548 -2.132606 3.929093 H 2.108817 -1.571791 3.459666 H 0.743709 -1.601947 4.440578 C 0.634030 -2.868917 2.918958 H 0.039589 -2.217096 2.198719 H 1.310351 -3.541552 2.335711 H -0.058180 -3.481939 3.470195 Methylamine-30water-NPT-pos-1_04767 FINAL SINGLE POINT ENERGY -95.742482575320 Magnitude (Debye) : 1.23587 N 1.412722 -2.128328 3.924501 H 2.124392 -1.581085 3.451256 H 0.751761 -1.597615 4.442701 C 0.630575 -2.863625 2.922100 H 0.023820 -2.233948 2.197582 H 1.322372 -3.515207 2.342289 H -0.049263 -3.501572 3.474299 Methylamine-30water-NPT-pos-1_04768 FINAL SINGLE POINT ENERGY -95.743156207424 Magnitude (Debye) : 1.23157 N 1.417215 -2.124824 3.919470 H 2.137234 -1.587467 3.444399 H 0.758648 -1.584835 4.448753 C 0.627327 -2.858488 2.924632 H 0.016585 -2.254389 2.204873 H 1.329805 -3.484387 2.352456 H -0.043030 -3.522909 3.478280 Methylamine-30water-NPT-pos-1_04769 FINAL SINGLE POINT ENERGY -95.743307915102 Magnitude (Debye) : 1.24235 N 1.421812 -2.121902 3.914258 H 2.146698 -1.591195 3.439340 H 0.767266 -1.565550 4.456483 C 0.624228 -2.853767 2.926918 H 0.015889 -2.275682 2.218934 H 1.334212 -3.451965 2.363901 H -0.037412 -3.543680 3.480841 Methylamine-30water-NPT-pos-1_04770 FINAL SINGLE POINT ENERGY -95.742483294026 Magnitude (Debye) : 1.25978 N 1.426238 -2.119313 3.909219 H 2.152712 -1.592411 3.435853 H 0.780928 -1.542776 4.462863 C 0.621262 -2.849739 2.929488 H 0.018125 -2.293867 2.236361 H 1.338169 -3.421525 2.373637 H -0.030532 -3.561725 3.480894 Methylamine-30water-NPT-pos-1_04771 FINAL SINGLE POINT ENERGY -95.741578021280 Magnitude (Debye) : 1.27527 N 1.430267 -2.116828 3.904690 H 2.155759 -1.591195 3.433266 H 0.801770 -1.519353 4.465407 C 0.618524 -2.846661 2.932882 H 0.018773 -2.304506 2.252712 H 1.344292 -3.396363 2.378798 H -0.021223 -3.575589 3.477965 Methylamine-30water-NPT-pos-1_04772 FINAL SINGLE POINT ENERGY -95.741866218022 Magnitude (Debye) : 1.28304 N 1.433790 -2.114294 3.900901 H 2.156680 -1.587713 3.430624 H 0.829981 -1.497158 4.462965 C 0.616226 -2.844707 2.937428 H 0.014033 -2.304173 2.264241 H 1.353866 -3.378339 2.377661 H -0.009274 -3.584850 3.472351 Methylamine-30water-NPT-pos-1_04773 FINAL SINGLE POINT ENERGY -95.743183667247 Magnitude (Debye) : 1.28161 N 1.436845 -2.111645 3.897935 H 2.156377 -1.582400 3.426907 H 0.863731 -1.476737 4.455994 C 0.614610 -2.843869 2.943018 H 0.002827 -2.292175 2.269999 H 1.365908 -3.367262 2.370299 H 0.004528 -3.590201 3.465099 Methylamine-30water-NPT-pos-1_04774 FINAL SINGLE POINT ENERGY -95.743973777669 Magnitude (Debye) : 1.27366 N 1.439606 -2.108898 3.895717 H 2.155560 -1.576085 3.421243 H 0.899600 -1.457283 4.446421 C 0.613858 -2.843896 2.949105 H -0.012605 -2.271054 2.272423 H 1.377504 -3.361271 2.358386 H 0.018551 -3.593310 3.457827 Methylamine-30water-NPT-pos-1_04775 FINAL SINGLE POINT ENERGY -95.743384465074 Magnitude (Debye) : 1.26496 N 1.442337 -2.106135 3.894073 H 2.154610 -1.569968 3.413060 H 0.933481 -1.437108 4.436999 C 0.614075 -2.844365 2.954943 H -0.028162 -2.245329 2.275731 H 1.385108 -3.357860 2.344359 H 0.030725 -3.596363 3.452369 Methylamine-30water-NPT-pos-1_04776 FINAL SINGLE POINT ENERGY -95.742226902214 Magnitude (Debye) : 1.26245 N 1.445313 -2.103431 3.892826 H 2.153623 -1.565432 3.402144 H 0.961876 -1.414776 4.430128 C 0.615279 -2.844832 2.959879 H -0.039876 -2.219719 2.283865 H 1.385853 -3.354812 2.330545 H 0.039238 -3.601256 3.450227 Methylamine-30water-NPT-pos-1_04777 FINAL SINGLE POINT ENERGY -95.741671383542 Magnitude (Debye) : 1.27188 N 1.448728 -2.100780 3.891905 H 2.152544 -1.563747 3.388609 H 0.983009 -1.390492 4.426647 C 0.617377 -2.844975 2.963539 H -0.045100 -2.197964 2.299333 H 1.378295 -3.350720 2.318578 H 0.043273 -3.608654 3.452014 Methylamine-30water-NPT-pos-1_04778 FINAL SINGLE POINT ENERGY -95.741970472543 Magnitude (Debye) : 1.29602 N 1.452667 -2.098060 3.891365 H 2.151322 -1.565789 3.372827 H 0.997043 -1.366592 4.425493 C 0.620140 -2.844661 2.965879 H -0.042900 -2.182312 2.322925 H 1.362673 -3.345169 2.309084 H 0.043362 -3.617535 3.457215 Methylamine-30water-NPT-pos-1_04779 FINAL SINGLE POINT ENERGY -95.742538146003 Magnitude (Debye) : 1.33338 N 1.457145 -2.095106 3.891330 H 2.150032 -1.571877 3.355348 H 1.005330 -1.346610 4.424490 C 0.623241 -2.843928 2.967160 H -0.034111 -2.173284 2.353743 H 1.340842 -3.338739 2.301544 H 0.041099 -3.625600 3.464486 Methylamine-30water-NPT-pos-1_04780 FINAL SINGLE POINT ENERGY -95.742680494349 Magnitude (Debye) : 1.37801 N 1.462157 -2.091802 3.891899 H 2.148928 -1.581742 3.336818 H 1.009442 -1.333704 4.421531 C 0.626345 -2.842927 2.967883 H -0.021303 -2.169540 2.389311 H 1.315938 -3.332846 2.294376 H 0.038441 -3.630253 3.472244 Methylamine-30water-NPT-pos-1_04781 FINAL SINGLE POINT ENERGY -95.742185593966 Magnitude (Debye) : 1.42110 N 1.467712 -2.088158 3.893074 H 2.148415 -1.594617 3.317944 H 1.010516 -1.329461 4.415400 C 0.629214 -2.841874 2.968676 H -0.008570 -2.167937 2.425854 H 1.291661 -3.329311 2.285381 H 0.037056 -3.629534 3.479233 Methylamine-30water-NPT-pos-1_04782 FINAL SINGLE POINT ENERGY -95.741520486615 Magnitude (Debye) : 1.45415 N 1.473846 -2.084320 3.894739 H 2.148950 -1.609402 3.299489 H 1.008959 -1.333390 4.406093 C 0.631790 -2.841009 2.970138 H -0.000744 -2.164215 2.459050 H 1.271135 -3.329613 2.272679 H 0.037895 -3.622694 3.484860 Methylamine-30water-NPT-pos-1_04783 FINAL SINGLE POINT ENERGY -95.741335193377 Magnitude (Debye) : 1.47193 N 1.480629 -2.080563 3.896661 H 2.150920 -1.624841 3.282304 H 1.004405 -1.343000 4.394765 C 0.634171 -2.840505 2.972615 H -0.001669 -2.154772 2.485453 H 1.255780 -3.334046 2.255839 H 0.041007 -3.610389 3.489328 Methylamine-30water-NPT-pos-1_04784 FINAL SINGLE POINT ENERGY -95.741447494102 Magnitude (Debye) : 1.47373 N 1.488140 -2.077227 3.898538 H 2.154553 -1.639674 3.267321 H 0.995974 -1.354524 4.383292 C 0.636484 -2.840336 2.976047 H -0.012191 -2.138864 2.503934 H 1.244944 -3.341374 2.236410 H 0.045523 -3.594576 3.493614 Methylamine-30water-NPT-pos-1_04785 FINAL SINGLE POINT ENERGY -95.741070729895 Magnitude (Debye) : 1.46348 N 1.496427 -2.074631 3.900084 H 2.159916 -1.652716 3.255468 H 0.982975 -1.364307 4.373412 C 0.638776 -2.840215 2.980015 H -0.029616 -2.119292 2.515858 H 1.236593 -3.349307 2.217393 H 0.049873 -3.578103 3.499242 Methylamine-30water-NPT-pos-1_04786 FINAL SINGLE POINT ENERGY -95.740036232326 Magnitude (Debye) : 1.44903 N 1.505428 -2.072958 3.901124 H 2.166980 -1.662880 3.247522 H 0.965904 -1.370414 4.365738 C 0.640999 -2.839720 2.983972 H -0.049243 -2.100822 2.523849 H 1.228440 -3.355438 2.202074 H 0.052317 -3.563915 3.507807 Methylamine-30water-NPT-pos-1_04787 FINAL SINGLE POINT ENERGY -95.738932635926 Magnitude (Debye) : 1.43993 N 1.514939 -2.072210 3.901638 H 2.175698 -1.669221 3.243957 H 0.947015 -1.373328 4.359394 C 0.643035 -2.838488 2.987486 H -0.066419 -2.087984 2.530443 H 1.218814 -3.358016 2.192979 H 0.051751 -3.554019 3.520284 Methylamine-30water-NPT-pos-1_04788 FINAL SINGLE POINT ENERGY -95.738422483894 Magnitude (Debye) : 1.44397 N 1.524649 -2.072264 3.901720 H 2.186025 -1.671033 3.244875 H 0.929822 -1.375151 4.352659 C 0.644703 -2.836347 2.990379 H -0.077794 -2.083739 2.537394 H 1.207083 -3.356374 2.191241 H 0.048380 -3.548713 3.536456 Methylamine-30water-NPT-pos-1_04789 FINAL SINGLE POINT ENERGY -95.738715965852 Magnitude (Debye) : 1.46399 N 1.534230 -2.072963 3.901496 H 2.197871 -1.667986 3.250064 H 0.917880 -1.378091 4.344025 C 0.645779 -2.833330 2.992756 H -0.081791 -2.089033 2.545496 H 1.193747 -3.351045 2.196353 H 0.043752 -3.546622 3.554888 Methylamine-30water-NPT-pos-1_04790 FINAL SINGLE POINT ENERGY -95.739491690170 Magnitude (Debye) : 1.49651 N 1.543420 -2.074185 3.901047 H 2.211006 -1.660248 3.259123 H 0.913663 -1.383324 4.332955 C 0.646059 -2.829615 2.994946 H -0.078731 -2.102708 2.554568 H 1.180337 -3.343679 2.206234 H 0.040125 -3.545503 3.573477 Methylamine-30water-NPT-pos-1_04791 FINAL SINGLE POINT ENERGY -95.740168267769 Magnitude (Debye) : 1.53280 N 1.552080 -2.075866 3.900386 H 2.225003 -1.648541 3.271561 H 0.917933 -1.390507 4.320139 C 0.645460 -2.825468 2.997410 H -0.070864 -2.121586 2.563451 H 1.169077 -3.336716 2.217685 H 0.039625 -3.543220 3.590206 Methylamine-30water-NPT-pos-1_04792 FINAL SINGLE POINT ENERGY -95.740424633239 Magnitude (Debye) : 1.56196 N 1.560203 -2.078005 3.899460 H 2.239257 -1.634081 3.286817 H 0.929597 -1.397803 4.307388 C 0.644102 -2.821212 3.000619 H -0.062137 -2.140824 2.570114 H 1.162208 -3.332710 2.227391 H 0.043624 -3.538434 3.603717 Methylamine-30water-NPT-pos-1_04793 FINAL SINGLE POINT ENERGY -95.740670077131 Magnitude (Debye) : 1.57491 N 1.567897 -2.080643 3.898175 H 2.253106 -1.618421 3.304191 H 0.946091 -1.402362 4.297243 C 0.642331 -2.817205 3.004897 H -0.057238 -2.155009 2.572121 H 1.161070 -3.333370 2.233274 H 0.052421 -3.530914 3.613621 Methylamine-30water-NPT-pos-1_04794 FINAL SINGLE POINT ENERGY -95.741564899370 Magnitude (Debye) : 1.56740 N 1.575305 -2.083806 3.896460 H 2.265997 -1.603214 3.322749 H 0.964405 -1.401391 4.292241 C 0.640610 -2.813727 3.010253 H -0.059586 -2.160195 2.567730 H 1.165411 -3.338799 2.235447 H 0.065170 -3.521560 3.620555 Methylamine-30water-NPT-pos-1_04795 FINAL SINGLE POINT ENERGY -95.742842435726 Magnitude (Debye) : 1.54099 N 1.582502 -2.087430 3.894328 H 2.277632 -1.589982 3.341275 H 0.982517 -1.393654 4.293972 C 0.639325 -2.810831 3.016322 H -0.069260 -2.155874 2.557148 H 1.173456 -3.347521 2.236005 H 0.080008 -3.512189 3.626045 Methylamine-30water-NPT-pos-1_04796 FINAL SINGLE POINT ENERGY -95.743436083466 Magnitude (Debye) : 1.50207 N 1.589428 -2.091299 3.891912 H 2.288023 -1.579932 3.358338 H 1.000334 -1.380516 4.302433 C 0.638666 -2.808308 3.022467 H -0.082858 -2.145049 2.542774 H 1.182690 -3.357236 2.237859 H 0.094464 -3.505046 3.632085 Methylamine-30water-NPT-pos-1_04797 FINAL SINGLE POINT ENERGY -95.742999875054 Magnitude (Debye) : 1.45955 N 1.595921 -2.095087 3.889453 H 2.297449 -1.573894 3.372444 H 1.019315 -1.365570 4.316179 C 0.638657 -2.805827 3.028030 H -0.095448 -2.132358 2.528127 H 1.190754 -3.365734 2.243496 H 0.106177 -3.501987 3.640418 Methylamine-30water-NPT-pos-1_04798 FINAL SINGLE POINT ENERGY -95.742313483232 Magnitude (Debye) : 1.42181 N 1.601811 -2.098456 3.887223 H 2.306318 -1.572359 3.382234 H 1.041221 -1.353115 4.333108 C 0.639204 -2.803132 3.032558 H -0.102676 -2.122046 2.516511 H 1.196049 -3.371518 2.254234 H 0.113719 -3.503562 3.651711 Methylamine-30water-NPT-pos-1_04799 FINAL SINGLE POINT ENERGY -95.742273553217 Magnitude (Debye) : 1.39411 N 1.607005 -2.101148 3.885456 H 2.314989 -1.575571 3.386657 H 1.067033 -1.346598 4.351274 C 0.640130 -2.800134 3.035914 H -0.101858 -2.116889 2.510222 H 1.198002 -3.374092 2.269945 H 0.117022 -3.508552 3.665118 Methylamine-30water-NPT-pos-1_04800 FINAL SINGLE POINT ENERGY -95.743027267985 Magnitude (Debye) : 1.37719 N 1.611530 -2.103038 3.884296 H 2.323625 -1.583614 3.385110 H 1.096502 -1.347683 4.369419 C 0.641216 -2.796908 3.038271 H -0.092270 -2.117858 2.510244 H 1.197109 -3.374021 2.289108 H 0.117116 -3.514386 3.678619 Methylamine-30water-NPT-pos-1_04801 FINAL SINGLE POINT ENERGY -95.743997469621 Magnitude (Debye) : 1.36716 N 1.615545 -2.104156 3.883777 H 2.332105 -1.596459 3.377520 H 1.128184 -1.355915 4.387248 C 0.642269 -2.793633 3.040038 H -0.075165 -2.124069 2.516141 H 1.194795 -3.372813 2.309109 H 0.115441 -3.518147 3.689871 Methylamine-30water-NPT-pos-1_04802 FINAL SINGLE POINT ENERGY -95.744409093578 Magnitude (Debye) : 1.35700 N 1.619313 -2.104679 3.883827 H 2.340023 -1.613929 3.364361 H 1.159759 -1.368883 4.405477 C 0.643216 -2.790550 3.041756 H -0.053695 -2.132835 2.526027 H 1.193020 -3.372536 2.326857 H 0.113205 -3.517522 3.697041 Methylamine-30water-NPT-pos-1_04803 FINAL SINGLE POINT ENERGY -95.744104553242 Magnitude (Debye) : 1.33940 N 1.623159 -2.104888 3.884285 H 2.346768 -1.635599 3.346614 H 1.188639 -1.382948 4.425524 C 0.644155 -2.787951 3.043982 H -0.032513 -2.139987 2.536729 H 1.193580 -3.375083 2.339726 H 0.110999 -3.511385 3.699297 Methylamine-30water-NPT-pos-1_04804 FINAL SINGLE POINT ENERGY -95.743785844364 Magnitude (Debye) : 1.30983 N 1.627382 -2.105075 3.884964 H 2.351675 -1.660662 3.325644 H 1.212848 -1.394660 4.448651 C 0.645352 -2.786142 3.047125 H -0.016581 -2.140948 2.544561 H 1.197292 -3.381305 2.346524 H 0.108650 -3.499990 3.696991 Methylamine-30water-NPT-pos-1_04805 FINAL SINGLE POINT ENERGY -95.743997945530 Magnitude (Debye) : 1.26807 N 1.632170 -2.105439 3.885745 H 2.354218 -1.687848 3.303027 H 1.231865 -1.402374 4.474757 C 0.647098 -2.785314 3.051284 H -0.009018 -2.132765 2.546882 H 1.203552 -3.390529 2.347914 H 0.105214 -3.484893 3.691591 Methylamine-30water-NPT-pos-1_04806 FINAL SINGLE POINT ENERGY -95.744080640182 Magnitude (Debye) : 1.21796 N 1.637561 -2.106036 3.886626 H 2.354209 -1.715469 3.280339 H 1.246767 -1.406869 4.501754 C 0.649535 -2.785385 3.056175 H -0.009308 -2.115952 2.543547 H 1.210602 -3.400837 2.345984 H 0.099148 -3.468578 3.685370 Methylamine-30water-NPT-pos-1_04807 FINAL SINGLE POINT ENERGY -95.743161030816 Magnitude (Debye) : 1.16662 N 1.643477 -2.106834 3.887698 H 2.351891 -1.741606 3.258964 H 1.259514 -1.410440 4.526191 C 0.652592 -2.786008 3.061262 H -0.013703 -2.094298 2.536823 H 1.216278 -3.409902 2.343320 H 0.088770 -3.453733 3.680769 Methylamine-30water-NPT-pos-1_04808 FINAL SINGLE POINT ENERGY -95.741537266579 Magnitude (Debye) : 1.12352 N 1.649784 -2.107802 3.889050 H 2.347897 -1.764343 3.239992 H 1.271975 -1.415341 4.544624 C 0.656051 -2.786744 3.066008 H -0.017376 -2.072828 2.529914 H 1.218733 -3.415804 2.342154 H 0.073035 -3.442235 3.679488 Methylamine-30water-NPT-pos-1_04809 FINAL SINGLE POINT ENERGY -95.740207694032 Magnitude (Debye) : 1.09870 N 1.656358 -2.108979 3.890700 H 2.343108 -1.781990 3.224194 H 1.285257 -1.422637 4.554828 C 0.659599 -2.787259 3.070091 H -0.016334 -2.055857 2.525579 H 1.216903 -3.417559 2.343845 H 0.052304 -3.434341 3.681752 Methylamine-30water-NPT-pos-1_04810 FINAL SINGLE POINT ENERGY -95.739703523518 Magnitude (Debye) : 1.09983 N 1.663122 -2.110497 3.892569 H 2.338471 -1.793259 3.212051 H 1.299439 -1.431722 4.556443 C 0.662867 -2.787387 3.073478 H -0.008250 -2.046036 2.525499 H 1.210694 -3.415340 2.348649 H 0.028534 -3.428688 3.686289 Methylamine-30water-NPT-pos-1_04811 FINAL SINGLE POINT ENERGY -95.739828076985 Magnitude (Debye) : 1.12944 N 1.670075 -2.112577 3.894486 H 2.334819 -1.797376 3.203809 H 1.313583 -1.440360 4.551088 C 0.665488 -2.787101 3.076383 H 0.007393 -2.044090 2.530126 H 1.200992 -3.410479 2.355707 H 0.004681 -3.423089 3.691067 Methylamine-30water-NPT-pos-1_04812 FINAL SINGLE POINT ENERGY -95.740187553396 Magnitude (Debye) : 1.18339 N 1.677285 -2.115488 3.896230 H 2.332747 -1.794121 3.199533 H 1.326029 -1.445276 4.541827 C 0.667185 -2.786457 3.079176 H 0.029361 -2.048771 2.538659 H 1.189468 -3.405233 2.363267 H -0.016240 -3.415515 3.694216 Methylamine-30water-NPT-pos-1_04813 FINAL SINGLE POINT ENERGY -95.740655900589 Magnitude (Debye) : 1.25190 N 1.684844 -2.119456 3.897618 H 2.332531 -1.783821 3.199137 H 1.335057 -1.443416 4.531870 C 0.667854 -2.785576 3.082282 H 0.054820 -2.056904 2.549052 H 1.178130 -3.402256 2.369226 H -0.031939 -3.404747 3.694663 Methylamine-30water-NPT-pos-1_04814 FINAL SINGLE POINT ENERGY -95.741337735931 Magnitude (Debye) : 1.32285 N 1.692807 -2.124548 3.898613 H 2.334102 -1.767307 3.202423 H 1.339766 -1.433658 4.522879 C 0.667634 -2.784658 3.086072 H 0.079753 -2.063759 2.558212 H 1.168645 -3.403764 2.372001 H -0.041313 -3.390638 3.692405 Methylamine-30water-NPT-pos-1_04815 FINAL SINGLE POINT ENERGY -95.742246373114 Magnitude (Debye) : 1.38586 N 1.701145 -2.130601 3.899362 H 2.337058 -1.745882 3.209123 H 1.340571 -1.417801 4.514157 C 0.666879 -2.783949 3.090733 H 0.100057 -2.064274 2.562774 H 1.161674 -3.410690 2.371348 H -0.044652 -3.374103 3.688536 Methylamine-30water-NPT-pos-1_04816 FINAL SINGLE POINT ENERGY -95.743213881340 Magnitude (Debye) : 1.43498 N 1.709757 -2.137267 3.900119 H 2.340730 -1.721288 3.218916 H 1.338861 -1.399898 4.503509 C 0.666044 -2.783599 3.096137 H 0.113275 -2.055259 2.560601 H 1.156663 -3.422336 2.368595 H -0.043618 -3.356931 3.685089 Methylamine-30water-NPT-pos-1_04817 FINAL SINGLE POINT ENERGY -95.743748296053 Magnitude (Debye) : 1.46942 N 1.718509 -2.144130 3.901109 H 2.344346 -1.695591 3.231387 H 1.336202 -1.384509 4.488888 C 0.665511 -2.783502 3.101807 H 0.119852 -2.037291 2.552127 H 1.152208 -3.436765 2.366067 H -0.040905 -3.341347 3.684638 Methylamine-30water-NPT-pos-1_04818 FINAL SINGLE POINT ENERGY -95.743557991700 Magnitude (Debye) : 1.49319 N 1.727264 -2.150814 3.902441 H 2.347272 -1.670976 3.245904 H 1.333684 -1.375179 4.469563 C 0.665509 -2.783314 3.107062 H 0.122612 -2.014442 2.540219 H 1.146717 -3.451627 2.366165 H -0.039381 -3.329295 3.689553 Methylamine-30water-NPT-pos-1_04819 FINAL SINGLE POINT ENERGY -95.742953420172 Magnitude (Debye) : 1.51320 N 1.735896 -2.157061 3.904103 H 2.349261 -1.649488 3.261505 H 1.331614 -1.373608 4.446492 C 0.666097 -2.782652 3.111295 H 0.125030 -1.992137 2.528694 H 1.138966 -3.464938 2.370607 H -0.040857 -3.321555 3.701050 Methylamine-30water-NPT-pos-1_04820 FINAL SINGLE POINT ENERGY -95.742343613785 Magnitude (Debye) : 1.53621 N 1.744310 -2.162766 3.905989 H 2.350597 -1.632776 3.276866 H 1.329457 -1.379408 4.422172 C 0.667178 -2.781282 3.114188 H 0.129829 -1.975107 2.520888 H 1.128410 -3.475587 2.380032 H -0.045180 -3.317232 3.718531 Methylamine-30water-NPT-pos-1_04821 FINAL SINGLE POINT ENERGY -95.741849242058 Magnitude (Debye) : 1.56592 N 1.752436 -2.167983 3.907943 H 2.352062 -1.621913 3.290410 H 1.325981 -1.390322 4.400147 C 0.668532 -2.779163 3.115766 H 0.138443 -1.966333 2.518912 H 1.115271 -3.483559 2.393888 H -0.050401 -3.314068 3.739761 Methylamine-30water-NPT-pos-1_04822 FINAL SINGLE POINT ENERGY -95.741537642443 Magnitude (Debye) : 1.60130 N 1.760232 -2.172874 3.909801 H 2.354719 -1.617324 3.300573 H 1.319709 -1.403053 4.384165 C 0.669913 -2.776400 3.116335 H 0.150964 -1.966693 2.523409 H 1.100468 -3.489917 2.410547 H -0.053848 -3.309360 3.761765 Methylamine-30water-NPT-pos-1_04823 FINAL SINGLE POINT ENERGY -95.741517944873 Magnitude (Debye) : 1.63669 N 1.767649 -2.177601 3.911447 H 2.359554 -1.618861 3.306155 H 1.309755 -1.414753 4.377050 C 0.671149 -2.773192 3.116371 H 0.166215 -1.974864 2.533464 H 1.085393 -3.496539 2.427672 H -0.053267 -3.300862 3.781801 Methylamine-30water-NPT-pos-1_04824 FINAL SINGLE POINT ENERGY -95.741599318935 Magnitude (Debye) : 1.66378 N 1.774596 -2.182220 3.912858 H 2.367105 -1.626002 3.306664 H 1.296734 -1.424496 4.379736 C 0.672219 -2.769831 3.116425 H 0.181860 -1.987353 2.546595 H 1.071518 -3.505508 2.442875 H -0.047505 -3.287319 3.798031 Methylamine-30water-NPT-pos-1_04825 FINAL SINGLE POINT ENERGY -95.741471077923 Magnitude (Debye) : 1.67476 N 1.780941 -2.186643 3.914093 H 2.377217 -1.638078 3.302492 H 1.283026 -1.433593 4.391082 C 0.673296 -2.766717 3.117002 H 0.194736 -1.998970 2.559035 H 1.059891 -3.518226 2.454518 H -0.036775 -3.268654 3.809843 Methylamine-30water-NPT-pos-1_04826 FINAL SINGLE POINT ENERGY -95.741285288751 Magnitude (Debye) : 1.66496 N 1.786540 -2.190710 3.915236 H 2.389070 -1.654399 3.294837 H 1.272062 -1.444470 4.408586 C 0.674701 -2.764283 3.118423 H 0.201764 -2.004313 2.566739 H 1.050775 -3.534631 2.462291 H -0.022669 -3.245940 3.817951 Methylamine-30water-NPT-pos-1_04827 FINAL SINGLE POINT ENERGY -95.741407374466 Magnitude (Debye) : 1.63349 N 1.791298 -2.194288 3.916328 H 2.401442 -1.674245 3.285406 H 1.267170 -1.459156 4.429407 C 0.676771 -2.762806 3.120682 H 0.201443 -2.000306 2.567183 H 1.043650 -3.553067 2.467165 H -0.007969 -3.221177 3.824265 Methylamine-30water-NPT-pos-1_04828 FINAL SINGLE POINT ENERGY -95.741655694254 Magnitude (Debye) : 1.58256 N 1.795197 -2.197351 3.917349 H 2.413113 -1.696755 3.276011 H 1.270645 -1.478314 4.451189 C 0.679702 -2.762243 3.123419 H 0.194920 -1.988089 2.560769 H 1.037568 -3.570899 2.470818 H 0.003886 -3.196817 3.831405 Methylamine-30water-NPT-pos-1_04829 FINAL SINGLE POINT ENERGY -95.741629355485 Magnitude (Debye) : 1.51737 N 1.798306 -2.200013 3.918218 H 2.423234 -1.720823 3.268189 H 1.283271 -1.500931 4.472559 C 0.683469 -2.762274 3.126106 H 0.185467 -1.972287 2.550403 H 1.031591 -3.585478 2.474933 H 0.009809 -3.175017 3.841688 Methylamine-30water-NPT-pos-1_04830 FINAL SINGLE POINT ENERGY -95.741342207265 Magnitude (Debye) : 1.44635 N 1.800766 -2.202518 3.918812 H 2.431569 -1.745074 3.262923 H 1.304247 -1.524487 4.493359 C 0.687842 -2.762512 3.128333 H 0.176889 -1.958468 2.539778 H 1.025114 -3.594936 2.480687 H 0.008307 -3.156871 3.855857 Methylamine-30water-NPT-pos-1_04831 FINAL SINGLE POINT ENERGY -95.741042939628 Magnitude (Debye) : 1.37983 N 1.802754 -2.205196 3.918980 H 2.438543 -1.767959 3.260512 H 1.331510 -1.545506 4.514541 C 0.692417 -2.762657 3.129997 H 0.172241 -1.951060 2.531923 H 1.018014 -3.598651 2.488489 H 0.000147 -3.142147 3.872408 Methylamine-30water-NPT-pos-1_04832 FINAL SINGLE POINT ENERGY -95.741021664458 Magnitude (Debye) : 1.32688 N 1.804446 -2.208374 3.918590 H 2.445087 -1.787951 3.260631 H 1.362540 -1.560613 4.537498 C 0.696708 -2.762513 3.131301 H 0.173288 -1.952444 2.528565 H 1.010670 -3.597391 2.497915 H -0.012121 -3.129748 3.888171 Methylamine-30water-NPT-pos-1_04833 FINAL SINGLE POINT ENERGY -95.741466830678 Magnitude (Debye) : 1.29201 N 1.805960 -2.212265 3.917619 H 2.452307 -1.803805 3.262597 H 1.395389 -1.567926 4.562802 C 0.700255 -2.761967 3.132651 H 0.180410 -1.962773 2.529975 H 1.003888 -3.593169 2.507831 H -0.025348 -3.118455 3.899666 Methylamine-30water-NPT-pos-1_04834 FINAL SINGLE POINT ENERGY -95.742158226808 Magnitude (Debye) : 1.27383 N 1.807354 -2.216883 3.916212 H 2.461036 -1.814814 3.265757 H 1.429274 -1.567973 4.589060 C 0.702733 -2.760991 3.134515 H 0.192646 -1.980014 2.534946 H 0.998701 -3.588734 2.516750 H -0.036845 -3.107462 3.904285 Methylamine-30water-NPT-pos-1_04835 FINAL SINGLE POINT ENERGY -95.742632944330 Magnitude (Debye) : 1.26654 N 1.808677 -2.222051 3.914654 H 2.471436 -1.820999 3.269829 H 1.464201 -1.563328 4.612993 C 0.704019 -2.759679 3.137313 H 0.207808 -2.000145 2.540848 H 0.996058 -3.586697 2.523419 H -0.045004 -3.096573 3.900928 Methylamine-30water-NPT-pos-1_04836 FINAL SINGLE POINT ENERGY -95.742786713118 Magnitude (Debye) : 1.26301 N 1.810031 -2.227490 3.913261 H 2.482883 -1.823131 3.275000 H 1.500069 -1.557232 4.630739 C 0.704215 -2.758278 3.141315 H 0.222895 -2.017812 2.543989 H 0.996479 -3.588539 2.527442 H -0.049570 -3.086198 3.890188 Methylamine-30water-NPT-pos-1_04837 FINAL SINGLE POINT ENERGY -95.743055245718 Magnitude (Debye) : 1.25765 N 1.811590 -2.232922 3.912290 H 2.494219 -1.822567 3.281700 H 1.536068 -1.552267 4.639349 C 0.703604 -2.757120 3.146542 H 0.235075 -2.027914 2.540701 H 0.999855 -3.594039 2.529564 H -0.051702 -3.077255 3.874262 Methylamine-30water-NPT-pos-1_04838 FINAL SINGLE POINT ENERGY -95.743696894845 Magnitude (Debye) : 1.24792 N 1.813562 -2.238151 3.911886 H 2.504247 -1.820969 3.290178 H 1.570596 -1.549567 4.637732 C 0.702523 -2.756434 3.152684 H 0.243077 -2.027876 2.529137 H 1.005500 -3.601493 2.531384 H -0.053815 -3.070961 3.856576 Methylamine-30water-NPT-pos-1_04839 FINAL SINGLE POINT ENERGY -95.744216109277 Magnitude (Debye) : 1.23485 N 1.816127 -2.243098 3.912077 H 2.512214 -1.819967 3.300122 H 1.601487 -1.548557 4.626994 C 0.701246 -2.756191 3.159124 H 0.247895 -2.018998 2.510557 H 1.012404 -3.608534 2.534701 H -0.058951 -3.068482 3.840959 Methylamine-30water-NPT-pos-1_04840 FINAL SINGLE POINT ENERGY -95.744075573995 Magnitude (Debye) : 1.22293 N 1.819385 -2.247819 3.912780 H 2.518100 -1.820891 3.310468 H 1.626381 -1.547092 4.610201 C 0.699913 -2.756145 3.165136 H 0.252031 -2.005514 2.488792 H 1.019527 -3.613036 2.540892 H -0.069538 -3.070406 3.830379 Methylamine-30water-NPT-pos-1_04841 FINAL SINGLE POINT ENERGY -95.743440534744 Magnitude (Debye) : 1.21877 N 1.823332 -2.252455 3.913846 H 2.522619 -1.824601 3.319499 H 1.643150 -1.542174 4.591456 C 0.698511 -2.755999 3.170154 H 0.258039 -1.992375 2.468455 H 1.026027 -3.613761 2.550548 H -0.085987 -3.076255 3.825759 Methylamine-30water-NPT-pos-1_04842 FINAL SINGLE POINT ENERGY -95.742901764057 Magnitude (Debye) : 1.22852 N 1.827858 -2.257146 3.915159 H 2.526918 -1.831497 3.325225 H 1.650388 -1.531373 4.574273 C 0.696891 -2.755532 3.173932 H 0.267579 -1.983537 2.453401 H 1.031398 -3.610677 2.563354 H -0.106204 -3.084424 3.825769 Methylamine-30water-NPT-pos-1_04843 FINAL SINGLE POINT ENERGY -95.742822578038 Magnitude (Debye) : 1.25530 N 1.832774 -2.261904 3.916726 H 2.532042 -1.841671 3.325970 H 1.647825 -1.514465 4.559907 C 0.694838 -2.754627 3.176527 H 0.281159 -1.981234 2.445985 H 1.035525 -3.604982 2.578167 H -0.126486 -3.092661 3.827783 Methylamine-30water-NPT-pos-1_04844 FINAL SINGLE POINT ENERGY -95.743078213770 Magnitude (Debye) : 1.29796 N 1.837859 -2.266556 3.918675 H 2.538360 -1.855143 3.320950 H 1.636468 -1.493965 4.546968 C 0.692189 -2.753259 3.178190 H 0.298226 -1.985808 2.446827 H 1.038641 -3.598827 2.593258 H -0.143021 -3.098758 3.829160 Methylamine-30water-NPT-pos-1_04845 FINAL SINGLE POINT ENERGY -95.743344827106 Magnitude (Debye) : 1.35135 N 1.842893 -2.270800 3.921152 H 2.545299 -1.872014 3.310571 H 1.618370 -1.473982 4.532625 C 0.688912 -2.751500 3.179264 H 0.317328 -1.995715 2.454765 H 1.041150 -3.594725 2.606752 H -0.153058 -3.101073 3.828131 Methylamine-30water-NPT-pos-1_04846 FINAL SINGLE POINT ENERGY -95.743364049857 Magnitude (Debye) : 1.40778 N 1.847691 -2.274343 3.924221 H 2.551555 -1.892419 3.296304 H 1.596159 -1.458397 4.514245 C 0.685167 -2.749562 3.180115 H 0.336309 -2.007632 2.466879 H 1.043336 -3.594694 2.617189 H -0.155472 -3.098785 3.824173 Methylamine-30water-NPT-pos-1_04847 FINAL SINGLE POINT ENERGY -95.743046393814 Magnitude (Debye) : 1.45936 N 1.852094 -2.277003 3.927829 H 2.555670 -1.916350 3.280227 H 1.572509 -1.449491 4.490443 C 0.681314 -2.747824 3.181062 H 0.352650 -2.016924 2.478856 H 1.045049 -3.599462 2.623987 H -0.150945 -3.091966 3.818076 Methylamine-30water-NPT-pos-1_04848 FINAL SINGLE POINT ENERGY -95.742585184739 Magnitude (Debye) : 1.50020 N 1.855957 -2.278772 3.931813 H 2.556644 -1.943475 3.264467 H 1.549686 -1.447330 4.461432 C 0.677862 -2.746742 3.182286 H 0.364143 -2.018974 2.486205 H 1.045603 -3.608182 2.627522 H -0.141894 -3.081516 3.811827 Methylamine-30water-NPT-pos-1_04849 FINAL SINGLE POINT ENERGY -95.742134788568 Magnitude (Debye) : 1.52733 N 1.859141 -2.279820 3.935933 H 2.554345 -1.973074 3.250719 H 1.529215 -1.449708 4.428907 C 0.675345 -2.746646 3.183712 H 0.369780 -2.011356 2.486329 H 1.043951 -3.618830 2.628798 H -0.132067 -3.068916 3.808242 Methylamine-30water-NPT-pos-1_04850 FINAL SINGLE POINT ENERGY -95.741524141357 Magnitude (Debye) : 1.54078 N 1.861511 -2.280459 3.939909 H 2.549618 -2.004095 3.239955 H 1.511742 -1.452616 4.395560 C 0.674163 -2.747567 3.184975 H 0.370229 -1.995383 2.480044 H 1.039037 -3.629007 2.628947 H -0.125523 -3.055725 3.810145 Methylamine-30water-NPT-pos-1_04851 FINAL SINGLE POINT ENERGY -95.740712374117 Magnitude (Debye) : 1.54386 N 1.862931 -2.281050 3.943485 H 2.544110 -2.035288 3.232368 H 1.497281 -1.451455 4.364213 C 0.674451 -2.749279 3.185605 H 0.367380 -1.975464 2.470989 H 1.030130 -3.636744 2.628840 H -0.125008 -3.042916 3.819137 Methylamine-30water-NPT-pos-1_04852 FINAL SINGLE POINT ENERGY -95.739974070092 Magnitude (Debye) : 1.54278 N 1.863259 -2.281871 3.946499 H 2.539853 -2.065406 3.227562 H 1.485915 -1.442926 4.336741 C 0.676024 -2.751461 3.185303 H 0.363402 -1.956928 2.463581 H 1.017037 -3.641056 2.628878 H -0.130562 -3.030441 3.834566 Methylamine-30water-NPT-pos-1_04853 FINAL SINGLE POINT ENERGY -95.739452746719 Magnitude (Debye) : 1.54453 N 1.862337 -2.282989 3.948903 H 2.538684 -2.093392 3.224989 H 1.478510 -1.426651 4.313389 C 0.678433 -2.753819 3.184078 H 0.360058 -1.944148 2.461311 H 1.000156 -3.642173 2.628925 H -0.139573 -3.017449 3.853599 Methylamine-30water-NPT-pos-1_04854 FINAL SINGLE POINT ENERGY -95.739155279731 Magnitude (Debye) : 1.55397 N 1.860030 -2.284256 3.950723 H 2.541696 -2.118532 3.224451 H 1.476754 -1.405224 4.293041 C 0.681113 -2.756099 3.182207 H 0.358427 -1.939670 2.465988 H 0.980405 -3.641471 2.628374 H -0.148204 -3.002959 3.872394 Methylamine-30water-NPT-pos-1_04855 FINAL SINGLE POINT ENERGY -95.739229664778 Magnitude (Debye) : 1.57156 N 1.856311 -2.285415 3.951984 H 2.548935 -2.140513 3.226392 H 1.482419 -1.382701 4.274107 C 0.683547 -2.758103 3.180114 H 0.358838 -1.943950 2.477565 H 0.959014 -3.641055 2.626382 H -0.153016 -2.986446 3.887452 Methylamine-30water-NPT-pos-1_04856 FINAL SINGLE POINT ENERGY -95.739793729577 Magnitude (Debye) : 1.59307 N 1.851302 -2.286229 3.952670 H 2.559506 -2.159382 3.231775 H 1.496520 -1.362812 4.255309 C 0.685376 -2.759738 3.178259 H 0.360852 -1.955312 2.494152 H 0.937238 -3.643004 2.622278 H -0.151956 -2.968075 3.896499 Methylamine-30water-NPT-pos-1_04857 FINAL SINGLE POINT ENERGY -95.740576266537 Magnitude (Debye) : 1.61125 N 1.845275 -2.286563 3.952735 H 2.571996 -2.175476 3.241613 H 1.518864 -1.347787 4.236053 C 0.686453 -2.761082 3.177047 H 0.363299 -1.970093 2.512164 H 0.916085 -3.648500 2.616031 H -0.144733 -2.948674 3.898866 Methylamine-30water-NPT-pos-1_04858 FINAL SINGLE POINT ENERGY -95.741114540361 Magnitude (Debye) : 1.61846 N 1.838598 -2.286419 3.952125 H 2.585024 -2.189373 3.256442 H 1.548026 -1.337878 4.216481 C 0.686848 -2.762389 3.176746 H 0.364494 -1.983286 2.526891 H 0.896206 -3.657282 2.608500 H -0.132868 -2.929564 3.895566 Methylamine-30water-NPT-pos-1_04859 FINAL SINGLE POINT ENERGY -95.741271191862 Magnitude (Debye) : 1.60911 N 1.831673 -2.285915 3.950806 H 2.597670 -2.201868 3.275972 H 1.581610 -1.331436 4.197338 C 0.686777 -2.763965 3.177394 H 0.362847 -1.990165 2.533843 H 0.877976 -3.667765 2.601252 H -0.119511 -2.912326 3.889134 Methylamine-30water-NPT-pos-1_04860 FINAL SINGLE POINT ENERGY -95.741230287488 Magnitude (Debye) : 1.58116 N 1.824867 -2.285239 3.948788 H 2.609670 -2.213942 3.299024 H 1.616755 -1.325570 4.179656 C 0.686478 -2.765951 3.178727 H 0.357748 -1.988564 2.530679 H 0.861670 -3.677736 2.596052 H -0.108853 -2.898466 3.883064 Methylamine-30water-NPT-pos-1_04861 FINAL SINGLE POINT ENERGY -95.741080108874 Magnitude (Debye) : 1.53730 N 1.818473 -2.284558 3.946145 H 2.621371 -2.226713 3.323743 H 1.650739 -1.317481 4.164319 C 0.686075 -2.768185 3.180236 H 0.350057 -1.980158 2.518342 H 0.847600 -3.685195 2.594330 H -0.104889 -2.889048 3.880669 Methylamine-30water-NPT-pos-1_04862 FINAL SINGLE POINT ENERGY -95.740781911515 Magnitude (Debye) : 1.48516 N 1.812689 -2.283914 3.943022 H 2.633388 -2.241313 3.348036 H 1.681418 -1.306022 4.151649 C 0.685475 -2.770274 3.181388 H 0.341656 -1.969411 2.500342 H 0.836164 -3.688993 2.596830 H -0.109739 -2.884394 3.883568 Methylamine-30water-NPT-pos-1_04863 FINAL SINGLE POINT ENERGY -95.740254706981 Magnitude (Debye) : 1.43522 N 1.807653 -2.283181 3.939606 H 2.646086 -2.258751 3.370100 H 1.707342 -1.292426 4.141258 C 0.684368 -2.771759 3.181866 H 0.334538 -1.961338 2.480998 H 0.827826 -3.689157 2.603484 H -0.122574 -2.884054 3.890808 Methylamine-30water-NPT-pos-1_04864 FINAL SINGLE POINT ENERGY -95.739625821272 Magnitude (Debye) : 1.39644 N 1.803490 -2.282132 3.936097 H 2.659103 -2.279749 3.388813 H 1.727613 -1.279589 4.132274 C 0.682321 -2.772252 3.181644 H 0.330164 -1.959815 2.464023 H 0.823058 -3.686898 2.613491 H -0.140102 -2.887039 3.899399 Methylamine-30water-NPT-pos-1_04865 FINAL SINGLE POINT ENERGY -95.739422417649 Magnitude (Debye) : 1.37256 N 1.800328 -2.280550 3.932657 H 2.671230 -2.304600 3.403827 H 1.741757 -1.270560 4.123726 C 0.678936 -2.771494 3.180902 H 0.329214 -1.966861 2.451827 H 0.822273 -3.684275 2.625551 H -0.158136 -2.892161 3.905780 Methylamine-30water-NPT-pos-1_04866 FINAL SINGLE POINT ENERGY -95.740180042730 Magnitude (Debye) : 1.36132 N 1.798280 -2.278334 3.929392 H 2.680730 -2.333075 3.415340 H 1.749701 -1.267211 4.114864 C 0.673970 -2.769397 3.179909 H 0.331558 -1.982465 2.445210 H 0.825732 -3.683510 2.638301 H -0.173070 -2.898285 3.907108 Methylamine-30water-NPT-pos-1_04867 FINAL SINGLE POINT ENERGY -95.741787907730 Magnitude (Debye) : 1.35671 N 1.797398 -2.275543 3.926352 H 2.685923 -2.364434 3.423746 H 1.751786 -1.269522 4.105342 C 0.667409 -2.766104 3.178939 H 0.336277 -2.004609 2.443189 H 0.833429 -3.686105 2.650810 H -0.182709 -2.904480 3.901937 Methylamine-30water-NPT-pos-1_04868 FINAL SINGLE POINT ENERGY -95.743373950955 Magnitude (Debye) : 1.35214 N 1.797630 -2.272401 3.923534 H 2.685748 -2.397530 3.429339 H 1.748739 -1.275464 4.095242 C 0.659493 -2.762013 3.178225 H 0.341750 -2.029446 2.442953 H 0.844977 -3.692141 2.662906 H -0.186592 -2.910096 3.890418 Methylamine-30water-NPT-pos-1_04869 FINAL SINGLE POINT ENERGY -95.744073181203 Magnitude (Debye) : 1.34297 N 1.798802 -2.269240 3.920896 H 2.680098 -2.430979 3.432123 H 1.741595 -1.281523 4.084964 C 0.650695 -2.757721 3.177934 H 0.345935 -2.051975 2.440254 H 0.859553 -3.700194 2.675109 H -0.186055 -2.914810 3.874281 Methylamine-30water-NPT-pos-1_04870 FINAL SINGLE POINT ENERGY -95.743934049869 Magnitude (Debye) : 1.32773 N 1.800625 -2.266402 3.918384 H 2.669887 -2.463365 3.431784 H 1.731601 -1.283988 4.074975 C 0.641649 -2.753844 3.178103 H 0.347021 -2.067571 2.430796 H 0.875957 -3.707936 2.688202 H -0.184071 -2.918633 3.856610 Methylamine-30water-NPT-pos-1_04871 FINAL SINGLE POINT ENERGY -95.743545932965 Magnitude (Debye) : 1.30797 N 1.802723 -2.264101 3.915954 H 2.656826 -2.493384 3.427776 H 1.720163 -1.280732 4.065476 C 0.633006 -2.750777 3.178549 H 0.344275 -2.074092 2.412500 H 0.892784 -3.713017 2.702746 H -0.184619 -2.921807 3.841211 Methylamine-30water-NPT-pos-1_04872 FINAL SINGLE POINT ENERGY -95.743054536398 Magnitude (Debye) : 1.28761 N 1.804684 -2.262338 3.913592 H 2.642907 -2.519870 3.419555 H 1.708839 -1.272410 4.056227 C 0.625265 -2.748560 3.178867 H 0.338433 -2.072971 2.387050 H 0.908637 -3.713835 2.718770 H -0.191315 -2.924540 3.831400 Methylamine-30water-NPT-pos-1_04873 FINAL SINGLE POINT ENERGY -95.742206348150 Magnitude (Debye) : 1.27255 N 1.806127 -2.260939 3.911294 H 2.629750 -2.541733 3.406903 H 1.699268 -1.262040 4.046664 C 0.618641 -2.746966 3.178623 H 0.331196 -2.068155 2.359126 H 0.922315 -3.710006 2.735702 H -0.205627 -2.926642 3.828560 Methylamine-30water-NPT-pos-1_04874 FINAL SINGLE POINT ENERGY -95.740922479536 Magnitude (Debye) : 1.26951 N 1.806763 -2.259689 3.909036 H 2.618092 -2.557853 3.390185 H 1.692959 -1.253326 4.036212 C 0.613036 -2.745673 3.177585 H 0.324367 -2.064013 2.334173 H 0.932952 -3.702509 2.752454 H -0.225908 -2.927362 3.831473 Methylamine-30water-NPT-pos-1_04875 FINAL SINGLE POINT ENERGY -95.739572617767 Magnitude (Debye) : 1.28366 N 1.806436 -2.258449 3.906757 H 2.607721 -2.567096 3.370397 H 1.691024 -1.248976 4.024567 C 0.608134 -2.744381 3.175792 H 0.319286 -2.063826 2.316550 H 0.940081 -3.693510 2.767615 H -0.248151 -2.925622 3.837060 Methylamine-30water-NPT-pos-1_04876 FINAL SINGLE POINT ENERGY -95.738815716838 Magnitude (Debye) : 1.31622 N 1.805107 -2.257218 3.904362 H 2.597856 -2.568515 3.348934 H 1.693978 -1.249748 4.011826 C 0.603563 -2.742864 3.173479 H 0.316646 -2.069193 2.308663 H 0.943580 -3.685832 2.779733 H -0.267781 -2.920462 3.841858 Methylamine-30water-NPT-pos-1_04877 FINAL SINGLE POINT ENERGY -95.739085352066 Magnitude (Debye) : 1.36375 N 1.802822 -2.256124 3.901742 H 2.587703 -2.561651 3.327216 H 1.701653 -1.254259 3.998492 C 0.599035 -2.741013 3.170960 H 0.316493 -2.079921 2.310675 H 0.943482 -3.682077 2.787685 H -0.281165 -2.911371 3.843210 Methylamine-30water-NPT-pos-1_04878 FINAL SINGLE POINT ENERGY -95.740148894772 Magnitude (Debye) : 1.41923 N 1.799662 -2.255374 3.898791 H 2.576908 -2.546778 3.306337 H 1.713239 -1.259469 3.985365 C 0.594437 -2.738888 3.168555 H 0.318241 -2.094081 2.320441 H 0.939700 -3.683678 2.791021 H -0.286410 -2.898401 3.839863 Methylamine-30water-NPT-pos-1_04879 FINAL SINGLE POINT ENERGY -95.741279863266 Magnitude (Debye) : 1.47411 N 1.795716 -2.255164 3.895439 H 2.565754 -2.524979 3.286833 H 1.727459 -1.261905 3.973370 C 0.589864 -2.736745 3.166549 H 0.320750 -2.108215 2.333658 H 0.931864 -3.690343 2.790117 H -0.283658 -2.882145 3.832173 Methylamine-30water-NPT-pos-1_04880 FINAL SINGLE POINT ENERGY -95.741948412890 Magnitude (Debye) : 1.52039 N 1.791067 -2.255566 3.891659 H 2.555077 -2.498013 3.268654 H 1.742777 -1.259361 3.963353 C 0.585608 -2.734976 3.165152 H 0.322555 -2.118001 2.344635 H 0.919423 -3.700260 2.786016 H -0.275101 -2.863626 3.822093 Methylamine-30water-NPT-pos-1_04881 FINAL SINGLE POINT ENERGY -95.742278496352 Magnitude (Debye) : 1.55206 N 1.785808 -2.256457 3.887466 H 2.545916 -2.468013 3.251378 H 1.757536 -1.252188 3.955963 C 0.582060 -2.733948 3.164398 H 0.322429 -2.119713 2.348201 H 0.901930 -3.710883 2.780060 H -0.264677 -2.844093 3.812867 Methylamine-30water-NPT-pos-1_04882 FINAL SINGLE POINT ENERGY -95.742642235268 Magnitude (Debye) : 1.56606 N 1.780077 -2.257555 3.882886 H 2.539006 -2.437118 3.234614 H 1.769979 -1.243115 3.951640 C 0.579557 -2.733812 3.164052 H 0.320065 -2.112085 2.342242 H 0.879321 -3.719835 2.773514 H -0.257086 -2.824725 3.808185 Methylamine-30water-NPT-pos-1_04883 FINAL SINGLE POINT ENERGY -95.743040120461 Magnitude (Debye) : 1.56324 N 1.774084 -2.258533 3.877925 H 2.534372 -2.407194 3.218390 H 1.778321 -1.235788 3.950683 C 0.578201 -2.734412 3.163646 H 0.316304 -2.097110 2.328852 H 0.852051 -3.725571 2.767305 H -0.255953 -2.806294 3.810699 Methylamine-30water-NPT-pos-1_04884 FINAL SINGLE POINT ENERGY -95.743143516476 Magnitude (Debye) : 1.54847 N 1.768092 -2.259138 3.872544 H 2.531277 -2.379718 3.203273 H 1.780918 -1.233137 3.953294 C 0.577755 -2.735364 3.162731 H 0.312595 -2.078917 2.312894 H 0.821070 -3.727705 2.761911 H -0.261969 -2.789035 3.820566 Methylamine-30water-NPT-pos-1_04885 FINAL SINGLE POINT ENERGY -95.742723173793 Magnitude (Debye) : 1.52896 N 1.762377 -2.259258 3.866680 H 2.528550 -2.355784 3.190138 H 1.776481 -1.236362 3.959630 C 0.577689 -2.736200 3.161087 H 0.310255 -2.061884 2.299522 H 0.787687 -3.727025 2.757370 H -0.272551 -2.772842 3.835233 Methylamine-30water-NPT-pos-1_04886 FINAL SINGLE POINT ENERGY -95.742035765588 Magnitude (Debye) : 1.51107 N 1.757173 -2.258941 3.860272 H 2.525098 -2.336115 3.179767 H 1.764226 -1.244646 3.969825 C 0.577362 -2.736477 3.158750 H 0.310052 -2.049325 2.292500 H 0.753374 -3.725185 2.753392 H -0.283374 -2.757578 3.850692 Methylamine-30water-NPT-pos-1_04887 FINAL SINGLE POINT ENERGY -95.741708556285 Magnitude (Debye) : 1.49791 N 1.752640 -2.258372 3.853295 H 2.520335 -2.321030 3.172485 H 1.743921 -1.255482 3.984018 C 0.576208 -2.735858 3.155898 H 0.312123 -2.042980 2.293593 H 0.719555 -3.724095 2.749580 H -0.290346 -2.743235 3.863107 Methylamine-30water-NPT-pos-1_04888 FINAL SINGLE POINT ENERGY -95.742148766330 Magnitude (Debye) : 1.48890 N 1.748844 -2.257805 3.845787 H 2.514420 -2.310386 3.167971 H 1.715847 -1.265669 4.002289 C 0.573845 -2.734186 3.152747 H 0.316031 -2.042913 2.302487 H 0.687451 -3.725153 2.745709 H -0.290860 -2.729930 3.869884 Methylamine-30water-NPT-pos-1_04889 FINAL SINGLE POINT ENERGY -95.743057532742 Magnitude (Debye) : 1.48083 N 1.745766 -2.257449 3.837864 H 2.508239 -2.303552 3.165258 H 1.680773 -1.272886 4.024474 C 0.570117 -2.731545 3.149490 H 0.320830 -2.047553 2.316865 H 0.658025 -3.728659 2.741932 H -0.284270 -2.717819 3.870128 Methylamine-30water-NPT-pos-1_04890 FINAL SINGLE POINT ENERGY -95.743474530293 Magnitude (Debye) : 1.46934 N 1.743314 -2.257371 3.829739 H 2.503144 -2.299440 3.162963 H 1.640029 -1.277140 4.049862 C 0.565096 -2.728262 3.146287 H 0.325160 -2.053853 2.332609 H 0.632022 -3.733734 2.738783 H -0.271974 -2.707030 3.864756 Methylamine-30water-NPT-pos-1_04891 FINAL SINGLE POINT ENERGY -95.742673067281 Magnitude (Debye) : 1.45033 N 1.741346 -2.257474 3.821692 H 2.500459 -2.296612 3.159722 H 1.595651 -1.280931 4.077031 C 0.559056 -2.724839 3.143249 H 0.327458 -2.057877 2.344506 H 0.610022 -3.738770 2.736951 H -0.257239 -2.697615 3.856399 Methylamine-30water-NPT-pos-1_04892 FINAL SINGLE POINT ENERGY -95.741079896734 Magnitude (Debye) : 1.42105 N 1.739700 -2.257588 3.814013 H 2.500849 -2.293446 3.154716 H 1.550349 -1.287907 4.104047 C 0.552410 -2.721776 3.140373 H 0.326397 -2.056129 2.347864 H 0.592441 -3.742120 2.736966 H -0.244618 -2.689511 3.848895 Methylamine-30water-NPT-pos-1_04893 FINAL SINGLE POINT ENERGY -95.739777188937 Magnitude (Debye) : 1.38124 N 1.738231 -2.257573 3.806910 H 2.503890 -2.288330 3.148016 H 1.507161 -1.301071 4.128966 C 0.545564 -2.719369 3.137475 H 0.321415 -2.047334 2.340698 H 0.579498 -3.742677 2.738966 H -0.238633 -2.682548 3.846104 Methylamine-30water-NPT-pos-1_04894 FINAL SINGLE POINT ENERGY -95.739184424748 Magnitude (Debye) : 1.33437 N 1.736835 -2.257401 3.800464 H 2.508105 -2.279847 3.140517 H 1.468957 -1.321544 4.150382 C 0.538755 -2.717590 3.134246 H 0.312924 -2.033303 2.324817 H 0.571169 -3.740221 2.742610 H -0.241842 -2.676536 3.850122 Methylamine-30water-NPT-pos-1_04895 FINAL SINGLE POINT ENERGY -95.738764349173 Magnitude (Debye) : 1.28796 N 1.735435 -2.257169 3.794629 H 2.511486 -2.266939 3.133496 H 1.437939 -1.348123 4.167841 C 0.531962 -2.716140 3.130436 H 0.301971 -2.017977 2.304734 H 0.567182 -3.735492 2.747135 H -0.253496 -2.671402 3.859999 Methylamine-30water-NPT-pos-1_04896 FINAL SINGLE POINT ENERGY -95.737969503183 Magnitude (Debye) : 1.25175 N 1.733975 -2.257085 3.789260 H 2.512200 -2.249004 3.128018 H 1.415277 -1.377455 4.182034 C 0.524975 -2.714612 3.125981 H 0.289711 -2.005599 2.285511 H 0.567051 -3.729979 2.751515 H -0.270004 -2.667273 3.872153 Methylamine-30water-NPT-pos-1_04897 FINAL SINGLE POINT ENERGY -95.737125060476 Magnitude (Debye) : 1.23415 N 1.732397 -2.257424 3.784174 H 2.509161 -2.225924 3.124470 H 1.400999 -1.404778 4.194702 C 0.517545 -2.712640 3.120975 H 0.277079 -1.999371 2.271144 H 0.570147 -3.725437 2.754706 H -0.286774 -2.664430 3.882108 Methylamine-30water-NPT-pos-1_04898 FINAL SINGLE POINT ENERGY -95.737157694352 Magnitude (Debye) : 1.23925 N 1.730626 -2.258436 3.779206 H 2.502302 -2.197988 3.122339 H 1.394276 -1.425351 4.208089 C 0.509520 -2.710007 3.115574 H 0.264675 -2.000895 2.263855 H 0.575769 -3.723203 2.755913 H -0.299931 -2.663187 3.886158 Methylamine-30water-NPT-pos-1_04899 FINAL SINGLE POINT ENERGY -95.738594655520 Magnitude (Debye) : 1.26588 N 1.728544 -2.260238 3.774291 H 2.492479 -2.165748 3.120307 H 1.394146 -1.436345 4.223935 C 0.500899 -2.706712 3.109931 H 0.252731 -2.010037 2.263894 H 0.583180 -3.723607 2.754805 H -0.307243 -2.663797 3.882275 Methylamine-30water-NPT-pos-1_04900 FINAL SINGLE POINT ENERGY -95.740784564774 Magnitude (Debye) : 1.30806 N 1.725999 -2.262736 3.769511 H 2.480966 -2.129898 3.116717 H 1.400175 -1.438175 4.242521 C 0.491854 -2.702992 3.104189 H 0.241090 -2.024958 2.269493 H 0.591626 -3.725805 2.751560 H -0.308451 -2.666398 3.870447 Methylamine-30water-NPT-pos-1_04901 FINAL SINGLE POINT ENERGY -95.742425913373 Magnitude (Debye) : 1.35642 N 1.722857 -2.265648 3.765053 H 2.468670 -2.091285 3.110299 H 1.412426 -1.434189 4.262540 C 0.482736 -2.699280 3.098492 H 0.229183 -2.042277 2.277000 H 0.600352 -3.728147 2.746707 H -0.305292 -2.671021 3.852699 Methylamine-30water-NPT-pos-1_04902 FINAL SINGLE POINT ENERGY -95.742855586060 Magnitude (Debye) : 1.40078 N 1.719097 -2.268607 3.761094 H 2.455485 -2.051077 3.100809 H 1.430828 -1.428974 4.281876 C 0.474042 -2.696095 3.092961 H 0.216132 -2.057666 2.281533 H 0.608654 -3.728850 2.740864 H -0.301254 -2.677628 3.832810 Methylamine-30water-NPT-pos-1_04903 FINAL SINGLE POINT ENERGY -95.742780008483 Magnitude (Debye) : 1.43322 N 1.714833 -2.271259 3.757710 H 2.440270 -2.010934 3.089137 H 1.454604 -1.426588 4.298635 C 0.466317 -2.693880 3.087649 H 0.201137 -2.067171 2.278611 H 0.615950 -3.726638 2.734486 H -0.300748 -2.686162 3.815436 Methylamine-30water-NPT-pos-1_04904 FINAL SINGLE POINT ENERGY -95.743293422315 Magnitude (Debye) : 1.45000 N 1.710266 -2.273329 3.754834 H 2.421501 -1.972942 3.076804 H 1.482104 -1.429509 4.311855 C 0.459961 -2.692809 3.082482 H 0.184079 -2.068933 2.266421 H 0.621850 -3.721146 2.727702 H -0.307435 -2.696571 3.804395 Methylamine-30water-NPT-pos-1_04905 FINAL SINGLE POINT ENERGY -95.744280805711 Magnitude (Debye) : 1.45198 N 1.705601 -2.274658 3.752287 H 2.398109 -1.939266 3.065210 H 1.510981 -1.438268 4.321823 C 0.455038 -2.692718 3.077313 H 0.165883 -2.064014 2.247026 H 0.626196 -3.713029 2.720272 H -0.322284 -2.708760 3.800759 Methylamine-30water-NPT-pos-1_04906 FINAL SINGLE POINT ENERGY -95.744605507127 Magnitude (Debye) : 1.44376 N 1.700984 -2.275235 3.749823 H 2.370058 -1.911682 3.055013 H 1.538532 -1.451556 4.330068 C 0.451243 -2.693200 3.072054 H 0.148230 -2.055520 2.225280 H 0.629057 -3.703799 2.711648 H -0.342899 -2.722481 3.802301 Methylamine-30water-NPT-pos-1_04907 FINAL SINGLE POINT ENERGY -95.743761605836 Magnitude (Debye) : 1.43165 N 1.696469 -2.275180 3.747182 H 2.338527 -1.891162 3.045843 H 1.562118 -1.466793 4.339006 C 0.448063 -2.693787 3.066733 H 0.132905 -2.046927 2.206556 H 0.630673 -3.695378 2.701148 H -0.364788 -2.737297 3.804849 Methylamine-30water-NPT-pos-1_04908 FINAL SINGLE POINT ENERGY -95.742480407609 Magnitude (Debye) : 1.42131 N 1.692009 -2.274698 3.744159 H 2.305721 -1.877629 3.036386 H 1.579593 -1.481222 4.351130 C 0.444989 -2.694116 3.061468 H 0.121272 -2.040876 2.195021 H 0.631351 -3.689439 2.688210 H -0.383379 -2.752645 3.804269 Methylamine-30water-NPT-pos-1_04909 FINAL SINGLE POINT ENERGY -95.741818184473 Magnitude (Debye) : 1.41615 N 1.687492 -2.273982 3.740679 H 2.274390 -1.870016 3.024875 H 1.589611 -1.493258 4.367866 C 0.441653 -2.694023 3.056401 H 0.114041 -2.038670 2.192895 H 0.631355 -3.686737 2.672655 H -0.395420 -2.767961 3.797790 Methylamine-30water-NPT-pos-1_04910 FINAL SINGLE POINT ENERGY -95.742049890961 Magnitude (Debye) : 1.41677 N 1.682793 -2.273130 3.736813 H 2.247083 -1.866683 3.009933 H 1.591709 -1.503294 4.388691 C 0.437895 -2.693581 3.051657 H 0.111199 -2.040156 2.200284 H 0.630829 -3.686792 2.654828 H -0.399591 -2.782805 3.784529 Methylamine-30water-NPT-pos-1_04911 FINAL SINGLE POINT ENERGY -95.742458156630 Magnitude (Debye) : 1.42102 N 1.677837 -2.272133 3.732722 H 2.225393 -1.866069 2.991500 H 1.586162 -1.513299 4.411187 C 0.433774 -2.693067 3.047327 H 0.111998 -2.043747 2.215225 H 0.629807 -3.688096 2.635535 H -0.396653 -2.796969 3.765574 Methylamine-30water-NPT-pos-1_04912 FINAL SINGLE POINT ENERGY -95.742101550116 Magnitude (Debye) : 1.42446 N 1.672629 -2.270921 3.728550 H 2.209594 -1.867179 2.971303 H 1.573763 -1.525564 4.432009 C 0.429560 -2.692890 3.043462 H 0.115011 -2.046553 2.233935 H 0.628289 -3.688728 2.615787 H -0.389362 -2.810569 3.743836 Methylamine-30water-NPT-pos-1_04913 FINAL SINGLE POINT ENERGY -95.740927404140 Magnitude (Debye) : 1.42157 N 1.667232 -2.269441 3.724352 H 2.198902 -1.869616 2.952432 H 1.555608 -1.541536 4.448101 C 0.425677 -2.693473 3.040064 H 0.118366 -2.044910 2.251568 H 0.626329 -3.687010 2.596488 H -0.381985 -2.824056 3.723538 Methylamine-30water-NPT-pos-1_04914 FINAL SINGLE POINT ENERGY -95.740015540545 Magnitude (Debye) : 1.40767 N 1.661721 -2.267723 3.720092 H 2.192125 -1.873214 2.938256 H 1.532907 -1.561236 4.457604 C 0.422561 -2.695124 3.037060 H 0.120290 -2.035585 2.263833 H 0.624077 -3.681983 2.578179 H -0.379057 -2.838058 3.709047 Methylamine-30water-NPT-pos-1_04915 FINAL SINGLE POINT ENERGY -95.740296089780 Magnitude (Debye) : 1.38089 N 1.656139 -2.265910 3.715683 H 2.188289 -1.877637 2.931306 H 1.506814 -1.583200 4.460314 C 0.420447 -2.697902 3.034295 H 0.119792 -2.017440 2.268996 H 0.621787 -3.673613 2.560914 H -0.383391 -2.852995 3.703096 Methylamine-30water-NPT-pos-1_04916 FINAL SINGLE POINT ENERGY -95.741132093521 Magnitude (Debye) : 1.34359 N 1.650480 -2.264247 3.711025 H 2.187007 -1.882126 2.932558 H 1.478292 -1.604808 4.457673 C 0.419210 -2.701580 3.031583 H 0.116972 -1.992340 2.268735 H 0.619776 -3.662780 2.544245 H -0.394463 -2.868678 3.705416 Methylamine-30water-NPT-pos-1_04917 FINAL SINGLE POINT ENERGY -95.741291767954 Magnitude (Debye) : 1.30240 N 1.644682 -2.263040 3.706068 H 2.188602 -1.885466 2.941234 H 1.448071 -1.622964 4.452214 C 0.418423 -2.705731 3.028782 H 0.112648 -1.964413 2.266972 H 0.618363 -3.651062 2.527341 H -0.408656 -2.884273 3.713011 Methylamine-30water-NPT-pos-1_04918 FINAL SINGLE POINT ENERGY -95.740602896160 Magnitude (Debye) : 1.26655 N 1.638644 -2.262573 3.700873 H 2.193970 -1.886142 2.955141 H 1.416765 -1.635116 4.446438 C 0.417563 -2.709883 3.025823 H 0.107728 -1.938358 2.267850 H 0.617790 -3.640272 2.509239 H -0.421123 -2.898694 3.721776 Methylamine-30water-NPT-pos-1_04919 FINAL SINGLE POINT ENERGY -95.739961927387 Magnitude (Debye) : 1.24475 N 1.632249 -2.263018 3.695652 H 2.204080 -1.882737 2.971570 H 1.385175 -1.640228 4.441527 C 0.416206 -2.713657 3.022679 H 0.102778 -1.918053 2.274312 H 0.618141 -3.631843 2.489207 H -0.427686 -2.911064 3.728119 Methylamine-30water-NPT-pos-1_04920 FINAL SINGLE POINT ENERGY -95.740141639313 Magnitude (Debye) : 1.24213 N 1.625417 -2.264381 3.690720 H 2.219140 -1.874521 2.988557 H 1.354523 -1.639081 4.436815 C 0.414123 -2.716845 3.019308 H 0.097871 -1.905853 2.287593 H 0.619269 -3.626260 2.467092 H -0.425898 -2.921013 3.729853 Methylamine-30water-NPT-pos-1_04921 FINAL SINGLE POINT ENERGY -95.741006281367 Magnitude (Debye) : 1.25863 N 1.618171 -2.266504 3.686379 H 2.237842 -1.861946 3.005768 H 1.326343 -1.633682 4.430408 C 0.411311 -2.719440 3.015614 H 0.092584 -1.902322 2.307196 H 0.620796 -3.622882 2.443493 H -0.415415 -2.928786 3.726528 Methylamine-30water-NPT-pos-1_04922 FINAL SINGLE POINT ENERGY -95.741731074329 Magnitude (Debye) : 1.28914 N 1.610667 -2.269135 3.682835 H 2.257361 -1.846651 3.024281 H 1.302074 -1.626292 4.420393 C 0.407975 -2.721602 3.011442 H 0.086020 -1.906156 2.331030 H 0.622199 -3.620247 2.419601 H -0.398004 -2.935275 3.719474 Methylamine-30water-NPT-pos-1_04923 FINAL SINGLE POINT ENERGY -95.741660111209 Magnitude (Debye) : 1.32536 N 1.603159 -2.272008 3.680188 H 2.274241 -1.830921 3.045486 H 1.282625 -1.618638 4.405817 C 0.404495 -2.723604 3.006606 H 0.076860 -1.914256 2.355690 H 0.622965 -3.616693 2.396810 H -0.377254 -2.941958 3.711622 Methylamine-30water-NPT-pos-1_04924 FINAL SINGLE POINT ENERGY -95.741046046402 Magnitude (Debye) : 1.35852 N 1.595917 -2.274925 3.678464 H 2.285589 -1.816960 3.069969 H 1.268113 -1.611531 4.387116 C 0.401338 -2.725758 3.000936 H 0.063516 -1.922268 2.377080 H 0.622725 -3.610949 2.376279 H -0.357720 -2.950679 3.706815 Methylamine-30water-NPT-pos-1_04925 FINAL SINGLE POINT ENERGY -95.740886701802 Magnitude (Debye) : 1.38199 N 1.589155 -2.277791 3.677640 H 2.289979 -1.806308 3.096938 H 1.257805 -1.604808 4.366068 C 0.398899 -2.728307 2.994341 H 0.044572 -1.925941 2.391623 H 0.621356 -3.602533 2.358587 H -0.343314 -2.963141 3.708341 Methylamine-30water-NPT-pos-1_04926 FINAL SINGLE POINT ENERGY -95.741584352035 Magnitude (Debye) : 1.39300 N 1.582975 -2.280615 3.677676 H 2.287869 -1.799519 3.124189 H 1.250285 -1.597576 4.345335 C 0.397298 -2.731311 2.986864 H 0.019510 -1.923091 2.397766 H 0.619014 -3.591908 2.343553 H -0.335492 -2.980222 3.717108 Methylamine-30water-NPT-pos-1_04927 FINAL SINGLE POINT ENERGY -95.742231925221 Magnitude (Debye) : 1.39309 N 1.577337 -2.283483 3.678544 H 2.281488 -1.796110 3.148493 H 1.243848 -1.588787 4.327666 C 0.396293 -2.734589 2.978697 H -0.010698 -1.914828 2.396706 H 0.616124 -3.580406 2.330234 H -0.332674 -3.001569 3.730826 Methylamine-30water-NPT-pos-1_04928 FINAL SINGLE POINT ENERGY -95.741960924026 Magnitude (Debye) : 1.38727 N 1.572075 -2.286476 3.680262 H 2.274098 -1.794893 3.166363 H 1.237051 -1.578021 4.314969 C 0.395394 -2.737791 2.970149 H -0.043727 -1.904860 2.391624 H 0.613299 -3.569888 2.317170 H -0.331457 -3.025853 3.745035 Methylamine-30water-NPT-pos-1_04929 FINAL SINGLE POINT ENERGY -95.741124347391 Magnitude (Debye) : 1.38190 N 1.566974 -2.289586 3.682870 H 2.268615 -1.794736 3.175162 H 1.229179 -1.566054 4.307673 C 0.394085 -2.740555 2.961563 H -0.076654 -1.897596 2.386148 H 0.611204 -3.562120 2.302856 H -0.328438 -3.051400 3.754986 Methylamine-30water-NPT-pos-1_04930 FINAL SINGLE POINT ENERGY -95.740693357660 Magnitude (Debye) : 1.38222 N 1.561873 -2.292659 3.686366 H 2.266146 -1.795446 3.174112 H 1.220360 -1.554768 4.304804 C 0.391987 -2.742652 2.953232 H -0.106768 -1.896537 2.383176 H 0.610374 -3.558028 2.286366 H -0.321407 -3.076763 3.757089 Methylamine-30water-NPT-pos-1_04931 FINAL SINGLE POINT ENERGY -95.741147624403 Magnitude (Debye) : 1.39079 N 1.556742 -2.295434 3.690650 H 2.265473 -1.798063 3.164598 H 1.211301 -1.546421 4.304654 C 0.388935 -2.744066 2.945326 H -0.132084 -1.903505 2.384388 H 0.611085 -3.557209 2.267789 H -0.309767 -3.101052 3.749588 Methylamine-30water-NPT-pos-1_04932 FINAL SINGLE POINT ENERGY -95.742221910158 Magnitude (Debye) : 1.40716 N 1.551657 -2.297640 3.695510 H 2.263905 -1.804252 3.149527 H 1.202860 -1.542773 4.305579 C 0.384989 -2.744977 2.937876 H -0.151603 -1.918417 2.390148 H 0.613368 -3.558030 2.248206 H -0.294520 -3.124110 3.732739 Methylamine-30water-NPT-pos-1_04933 FINAL SINGLE POINT ENERGY -95.743242317748 Magnitude (Debye) : 1.42819 N 1.546727 -2.299113 3.700661 H 2.258721 -1.815354 3.132257 H 1.195665 -1.544467 4.306577 C 0.380421 -2.745710 2.930801 H -0.165483 -1.939265 2.399545 H 0.617127 -3.558243 2.229200 H -0.278073 -3.146615 3.708732 Methylamine-30water-NPT-pos-1_04934 FINAL SINGLE POINT ENERGY -95.743592864871 Magnitude (Debye) : 1.44860 N 1.542026 -2.299850 3.705794 H 2.248299 -1.831705 3.115653 H 1.189898 -1.550806 4.307545 C 0.375677 -2.746654 2.923983 H -0.175126 -1.962257 2.410518 H 0.622298 -3.555742 2.212227 H -0.263813 -3.170035 3.681286 Methylamine-30water-NPT-pos-1_04935 FINAL SINGLE POINT ENERGY -95.743271592299 Magnitude (Debye) : 1.46250 N 1.537549 -2.300021 3.710616 H 2.232656 -1.852421 3.101479 H 1.185251 -1.559900 4.309237 C 0.371292 -2.748195 2.917351 H -0.183001 -1.982368 2.420238 H 0.628967 -3.549130 2.198119 H -0.255271 -3.196254 3.654660 Methylamine-30water-NPT-pos-1_04936 FINAL SINGLE POINT ENERGY -95.742995355931 Magnitude (Debye) : 1.46552 N 1.533185 -2.299927 3.714907 H 2.213510 -1.875505 3.090121 H 1.181090 -1.569193 4.312912 C 0.367723 -2.750655 2.910967 H -0.191882 -1.994707 2.426000 H 0.637411 -3.537999 2.186840 H -0.254857 -3.226706 3.632073 Methylamine-30water-NPT-pos-1_04937 FINAL SINGLE POINT ENERGY -95.743229594799 Magnitude (Debye) : 1.45641 N 1.528715 -2.299914 3.718558 H 2.193893 -1.898229 3.080677 H 1.176816 -1.576336 4.319668 C 0.365147 -2.754205 2.905041 H -0.203454 -1.996541 2.426502 H 0.648087 -3.522938 2.177468 H -0.262726 -3.261334 3.614264 Methylamine-30water-NPT-pos-1_04938 FINAL SINGLE POINT ENERGY -95.743525766313 Magnitude (Debye) : 1.43719 N 1.523843 -2.300267 3.721589 H 2.177226 -1.917761 3.071598 H 1.172279 -1.580107 4.329692 C 0.363359 -2.758795 2.899856 H -0.217208 -1.988719 2.422635 H 0.661545 -3.505307 2.168402 H -0.276693 -3.298228 3.599403 Methylamine-30water-NPT-pos-1_04939 FINAL SINGLE POINT ENERGY -95.743278291594 Magnitude (Debye) : 1.41238 N 1.518286 -2.301121 3.724090 H 2.165957 -1.931986 3.061877 H 1.167970 -1.580818 4.341899 C 0.361894 -2.764178 2.895666 H -0.230699 -1.975139 2.416993 H 0.678278 -3.486763 2.157807 H -0.293253 -3.334314 3.584385 Methylamine-30water-NPT-pos-1_04940 FINAL SINGLE POINT ENERGY -95.742611042977 Magnitude (Debye) : 1.38772 N 1.511884 -2.302454 3.726136 H 2.160466 -1.940108 3.052160 H 1.164787 -1.579942 4.354265 C 0.360256 -2.770045 2.892614 H -0.240884 -1.960809 2.412571 H 0.698475 -3.468630 2.144281 H -0.308870 -3.366507 3.566354 Methylamine-30water-NPT-pos-1_04941 FINAL SINGLE POINT ENERGY -95.742154249222 Magnitude (Debye) : 1.36885 N 1.504643 -2.304149 3.727729 H 2.159061 -1.942630 3.044810 H 1.163562 -1.579266 4.364618 C 0.358110 -2.776138 2.890693 H -0.245351 -1.950088 2.411709 H 0.721758 -3.451347 2.127502 H -0.320839 -3.392584 3.543616 Methylamine-30water-NPT-pos-1_04942 FINAL SINGLE POINT ENERGY -95.742408077959 Magnitude (Debye) : 1.36007 N 1.496699 -2.306078 3.728826 H 2.159030 -1.940804 3.042805 H 1.164629 -1.580126 4.371404 C 0.355370 -2.782310 2.889725 H -0.242920 -1.945761 2.415653 H 0.747052 -3.434352 2.108506 H -0.327711 -3.411646 3.515942 Methylamine-30water-NPT-pos-1_04943 FINAL SINGLE POINT ENERGY -95.743269612736 Magnitude (Debye) : 1.36326 N 1.488249 -2.308176 3.729389 H 2.157929 -1.935992 3.048363 H 1.167606 -1.582973 4.374130 C 0.352208 -2.788486 2.889381 H -0.233791 -1.948702 2.424489 H 0.772704 -3.416505 2.089354 H -0.329464 -3.424302 3.484548 Methylamine-30water-NPT-pos-1_04944 FINAL SINGLE POINT ENERGY -95.744014731082 Magnitude (Debye) : 1.37699 N 1.479485 -2.310458 3.729433 H 2.154445 -1.929230 3.062047 H 1.171396 -1.587291 4.373468 C 0.349022 -2.794621 2.889248 H -0.219534 -1.957782 2.437198 H 0.796842 -3.396747 2.072393 H -0.327529 -3.432684 3.451902 Methylamine-30water-NPT-pos-1_04945 FINAL SINGLE POINT ENERGY -95.743870884875 Magnitude (Debye) : 1.39640 N 1.470551 -2.313021 3.729056 H 2.148748 -1.921022 3.082521 H 1.174376 -1.591850 4.371020 C 0.346367 -2.800665 2.888925 H -0.202963 -1.969954 2.451796 H 0.817798 -3.374640 2.059503 H -0.324521 -3.440168 3.421293 Methylamine-30water-NPT-pos-1_04946 FINAL SINGLE POINT ENERGY -95.742892282610 Magnitude (Debye) : 1.41463 N 1.461526 -2.315996 3.728447 H 2.142349 -1.911339 3.106886 H 1.174740 -1.595271 4.368758 C 0.344831 -2.806580 2.888115 H -0.187765 -1.980767 2.465683 H 0.834455 -3.350607 2.051560 H -0.323397 -3.450504 3.395984 Methylamine-30water-NPT-pos-1_04947 FINAL SINGLE POINT ENERGY -95.742027355594 Magnitude (Debye) : 1.42539 N 1.452432 -2.319484 3.727877 H 2.137424 -1.899859 3.131564 H 1.170923 -1.596773 4.368255 C 0.344835 -2.812364 2.886700 H -0.177627 -1.985728 2.476390 H 0.846460 -3.325916 2.048179 H -0.326012 -3.466302 3.378033 Methylamine-30water-NPT-pos-1_04948 FINAL SINGLE POINT ENERGY -95.741848686397 Magnitude (Debye) : 1.42519 N 1.443290 -2.323479 3.727651 H 2.135624 -1.886508 3.153555 H 1.161949 -1.596735 4.370043 C 0.346422 -2.818005 2.884739 H -0.174958 -1.982400 2.482611 H 0.854270 -3.302488 2.047706 H -0.331886 -3.487667 3.367449 Methylamine-30water-NPT-pos-1_04949 FINAL SINGLE POINT ENERGY -95.741774189781 Magnitude (Debye) : 1.41437 N 1.434186 -2.327826 3.728039 H 2.136945 -1.872042 3.171487 H 1.147567 -1.596692 4.373503 C 0.349214 -2.823407 2.882397 H -0.179962 -1.971940 2.484818 H 0.859006 -3.282548 2.047519 H -0.338296 -3.512153 3.362415 Methylamine-30water-NPT-pos-1_04950 FINAL SINGLE POINT ENERGY -95.741128548091 Magnitude (Debye) : 1.39658 N 1.425297 -2.332264 3.729230 H 2.139520 -1.858162 3.185737 H 1.128138 -1.598727 4.377325 C 0.352574 -2.828358 2.879841 H -0.190863 -1.958590 2.484850 H 0.862059 -3.268122 2.044730 H -0.341618 -3.536081 3.360350 Methylamine-30water-NPT-pos-1_04951 FINAL SINGLE POINT ENERGY -95.740294391303 Magnitude (Debye) : 1.37755 N 1.416839 -2.336513 3.731325 H 2.140543 -1.846969 3.197646 H 1.104388 -1.604680 4.380191 C 0.355876 -2.832626 2.877164 H -0.204989 -1.947657 2.484884 H 0.864484 -3.260464 2.037244 H -0.338782 -3.556073 3.358935 Methylamine-30water-NPT-pos-1_04952 FINAL SINGLE POINT ENERGY -95.740192034762 Magnitude (Debye) : 1.36322 N 1.408991 -2.340371 3.734355 H 2.137554 -1.840147 3.208562 H 1.077142 -1.615528 4.381334 C 0.358690 -2.836062 2.874325 H -0.219792 -1.943622 2.486608 H 0.866462 -3.259651 2.024702 H -0.328118 -3.570018 3.356660 Methylamine-30water-NPT-pos-1_04953 FINAL SINGLE POINT ENERGY -95.741183734570 Magnitude (Debye) : 1.35818 N 1.401844 -2.343767 3.738290 H 2.129369 -1.838359 3.219216 H 1.047134 -1.631111 4.380795 C 0.360862 -2.838635 2.871134 H -0.233413 -1.949161 2.490895 H 0.867236 -3.264591 2.008690 H -0.309652 -3.577471 3.352997 Methylamine-30water-NPT-pos-1_04954 FINAL SINGLE POINT ENERGY -95.742708863358 Magnitude (Debye) : 1.36448 N 1.395380 -2.346765 3.743057 H 2.116459 -1.840978 3.229502 H 1.014904 -1.650197 4.379398 C 0.362485 -2.840414 2.867312 H -0.244938 -1.964839 2.497762 H 0.865580 -3.273438 1.992018 H -0.285077 -3.579731 3.348413 Methylamine-30water-NPT-pos-1_04955 FINAL SINGLE POINT ENERGY -95.743817075852 Magnitude (Debye) : 1.38087 N 1.389474 -2.349538 3.748569 H 2.100836 -1.846156 3.238572 H 0.980859 -1.670871 4.378432 C 0.363828 -2.841542 2.862577 H -0.254536 -1.989092 2.506450 H 0.860464 -3.284157 1.977600 H -0.257450 -3.579655 3.344253 Methylamine-30water-NPT-pos-1_04956 FINAL SINGLE POINT ENERGY -95.743999123439 Magnitude (Debye) : 1.40281 N 1.383930 -2.352297 3.754742 H 2.085432 -1.851270 3.245236 H 0.945503 -1.691186 4.379101 C 0.365258 -2.842235 2.856750 H -0.263553 -2.018399 2.515531 H 0.851538 -3.294983 1.967523 H -0.230493 -3.581014 3.342386 Methylamine-30water-NPT-pos-1_04957 FINAL SINGLE POINT ENERGY -95.743539587580 Magnitude (Debye) : 1.42385 N 1.378531 -2.355201 3.761498 H 2.072919 -1.853751 3.248690 H 0.909746 -1.709828 4.381958 C 0.367123 -2.842818 2.849844 H -0.274377 -2.047872 2.523166 H 0.839337 -3.304727 1.962527 H -0.207439 -3.587205 3.344431 Methylamine-30water-NPT-pos-1_04958 FINAL SINGLE POINT ENERGY -95.742993420564 Magnitude (Debye) : 1.43828 N 1.373123 -2.358284 3.768735 H 2.064414 -1.852052 3.249335 H 0.875081 -1.726422 4.386662 C 0.369612 -2.843727 2.842119 H -0.289696 -2.072598 2.527640 H 0.825245 -3.312928 1.961850 H -0.189872 -3.599702 3.350794 Methylamine-30water-NPT-pos-1_04959 FINAL SINGLE POINT ENERGY -95.742413470377 Magnitude (Debye) : 1.44330 N 1.367651 -2.361447 3.776289 H 2.058949 -1.846135 3.249054 H 0.843414 -1.741336 4.392227 C 0.372629 -2.845399 2.834052 H -0.311059 -2.089591 2.528097 H 0.811295 -3.319867 1.963377 H -0.177375 -3.617319 3.360175 Methylamine-30water-NPT-pos-1_04960 FINAL SINGLE POINT ENERGY -95.741436096887 Magnitude (Debye) : 1.43945 N 1.362143 -2.364518 3.783929 H 2.054150 -1.837139 3.250631 H 0.816607 -1.755178 4.397571 C 0.375777 -2.848101 2.826211 H -0.337532 -2.099126 2.524993 H 0.799781 -3.326358 1.964167 H -0.168249 -3.636948 3.370011 Methylamine-30water-NPT-pos-1_04961 FINAL SINGLE POINT ENERGY -95.740089183460 Magnitude (Debye) : 1.42983 N 1.356654 -2.367337 3.791392 H 2.047517 -1.826570 3.256698 H 0.795948 -1.768344 4.402045 C 0.378489 -2.851873 2.819107 H -0.365743 -2.104228 2.519801 H 0.792710 -3.333272 1.961413 H -0.160585 -3.655052 3.377443 Methylamine-30water-NPT-pos-1_04962 FINAL SINGLE POINT ENERGY -95.739035361017 Magnitude (Debye) : 1.41908 N 1.351220 -2.369820 3.798417 H 2.037470 -1.815599 3.268879 H 0.781777 -1.780765 4.405723 C 0.380244 -2.856625 2.813073 H -0.391281 -2.108859 2.514241 H 0.791219 -3.340893 1.953637 H -0.152995 -3.668888 3.380146 Methylamine-30water-NPT-pos-1_04963 FINAL SINGLE POINT ENERGY -95.738843415117 Magnitude (Debye) : 1.41230 N 1.345836 -2.371977 3.804783 H 2.023858 -1.804658 3.287370 H 0.773384 -1.791918 4.409423 C 0.380732 -2.862245 2.808197 H -0.410235 -2.116287 2.509658 H 0.795279 -3.348489 1.941442 H -0.144903 -3.677134 3.376773 Methylamine-30water-NPT-pos-1_04964 FINAL SINGLE POINT ENERGY -95.739491421104 Magnitude (Debye) : 1.41373 N 1.340447 -2.373910 3.810343 H 2.007986 -1.793322 3.310949 H 0.769211 -1.801042 4.414454 C 0.379918 -2.868647 2.804343 H -0.420098 -2.128292 2.506763 H 0.803868 -3.354462 1.927276 H -0.136589 -3.680096 3.367149 Methylamine-30water-NPT-pos-1_04965 FINAL SINGLE POINT ENERGY -95.740527250603 Magnitude (Debye) : 1.42510 N 1.334950 -2.375775 3.815036 H 1.992206 -1.780478 3.337346 H 0.767339 -1.807545 4.422145 C 0.378014 -2.875735 2.801230 H -0.420142 -2.144943 2.505598 H 0.815491 -3.356955 1.914373 H -0.129132 -3.679709 3.352296 Methylamine-30water-NPT-pos-1_04966 FINAL SINGLE POINT ENERGY -95.741473537192 Magnitude (Debye) : 1.44437 N 1.329209 -2.377712 3.818897 H 1.979036 -1.764909 3.363988 H 0.766104 -1.811461 4.433266 C 0.375440 -2.883381 2.798546 H -0.411528 -2.164622 2.505559 H 0.828729 -3.354529 1.905601 H -0.124226 -3.679283 3.334289 Methylamine-30water-NPT-pos-1_04967 FINAL SINGLE POINT ENERGY -95.742108692532 Magnitude (Debye) : 1.46583 N 1.323120 -2.379772 3.822028 H 1.970000 -1.746209 3.388891 H 0.764564 -1.813719 4.447613 C 0.372751 -2.891447 2.796059 H -0.397234 -2.184205 2.505480 H 0.842617 -3.346590 1.902690 H -0.123740 -3.682772 3.315749 Methylamine-30water-NPT-pos-1_04968 FINAL SINGLE POINT ENERGY -95.742505062857 Magnitude (Debye) : 1.48223 N 1.316658 -2.381875 3.824567 H 1.964818 -1.725513 3.411208 H 0.762547 -1.816005 4.464032 C 0.370515 -2.899849 2.793709 H -0.381564 -2.199622 2.503827 H 0.856840 -3.333548 1.905887 H -0.128945 -3.693400 3.298918 Methylamine-30water-NPT-pos-1_04969 FINAL SINGLE POINT ENERGY -95.742908232984 Magnitude (Debye) : 1.48749 N 1.309891 -2.383843 3.826655 H 1.961584 -1.705375 3.431051 H 0.760304 -1.820263 4.480848 C 0.369143 -2.908597 2.791662 H -0.368882 -2.207089 2.499185 H 0.871780 -3.316746 1.913941 H -0.139682 -3.712110 3.284675 Methylamine-30water-NPT-pos-1_04970 FINAL SINGLE POINT ENERGY -95.743370474255 Magnitude (Debye) : 1.47852 N 1.302936 -2.385486 3.828424 H 1.957749 -1.688823 3.448820 H 0.758053 -1.828125 4.496466 C 0.368707 -2.917713 2.790235 H -0.361758 -2.204878 2.490940 H 0.888388 -3.298179 1.924410 H -0.154100 -3.736964 3.272240 Methylamine-30water-NPT-pos-1_04971 FINAL SINGLE POINT ENERGY -95.743631217334 Magnitude (Debye) : 1.45542 N 1.295907 -2.386693 3.829984 H 1.951206 -1.678255 3.464612 H 0.755640 -1.840507 4.509859 C 0.368928 -2.927097 2.789745 H -0.359781 -2.194476 2.479731 H 0.907811 -3.280009 1.934375 H -0.169259 -3.764049 3.259824 Methylamine-30water-NPT-pos-1_04972 FINAL SINGLE POINT ENERGY -95.743521050964 Magnitude (Debye) : 1.42137 N 1.288866 -2.387480 3.831411 H 1.940963 -1.674686 3.477970 H 0.752419 -1.857444 4.520837 C 0.369343 -2.936496 2.790348 H -0.360155 -2.180014 2.467196 H 0.930748 -3.263972 1.941549 H -0.182120 -3.789093 3.245614 Methylamine-30water-NPT-pos-1_04973 FINAL SINGLE POINT ENERGY -95.743187618881 Magnitude (Debye) : 1.38213 N 1.281812 -2.388008 3.832754 H 1.927404 -1.677456 3.487911 H 0.747334 -1.878171 4.530045 C 0.369572 -2.945582 2.791961 H -0.359421 -2.166482 2.455250 H 0.956779 -3.250964 1.945304 H -0.190340 -3.808791 3.228470 Methylamine-30water-NPT-pos-1_04974 FINAL SINGLE POINT ENERGY -95.742871671715 Magnitude (Debye) : 1.34484 N 1.274676 -2.388562 3.834049 H 1.912141 -1.684348 3.493132 H 0.739216 -1.901397 4.538653 C 0.369482 -2.954043 2.794268 H -0.354882 -2.158115 2.445459 H 0.984165 -3.241046 1.946905 H -0.192714 -3.821512 3.208204 Methylamine-30water-NPT-pos-1_04975 FINAL SINGLE POINT ENERGY -95.742736231036 Magnitude (Debye) : 1.31613 N 1.267348 -2.389475 3.835343 H 1.897432 -1.692211 3.492388 H 0.727229 -1.925717 4.547780 C 0.369207 -2.961610 2.796820 H -0.345237 -2.157539 2.438740 H 1.010324 -3.233815 1.948744 H -0.189344 -3.827561 3.185598 Methylamine-30water-NPT-pos-1_04976 FINAL SINGLE POINT ENERGY -95.742793938920 Magnitude (Debye) : 1.29985 N 1.259723 -2.391030 3.836720 H 1.885104 -1.698124 3.485053 H 0.711327 -1.950002 4.557857 C 0.369082 -2.968054 2.799148 H -0.330710 -2.165482 2.435259 H 1.032687 -3.228831 1.953180 H -0.181614 -3.829160 3.162275 Methylamine-30water-NPT-pos-1_04977 FINAL SINGLE POINT ENERGY -95.742779018597 Magnitude (Debye) : 1.29573 N 1.251783 -2.393361 3.838293 H 1.875429 -1.700687 3.471692 H 0.692454 -1.973569 4.568299 C 0.369557 -2.973217 2.800877 H -0.313008 -2.180709 2.434408 H 1.049461 -3.225881 1.961629 H -0.171885 -3.830033 3.140403 Methylamine-30water-NPT-pos-1_04978 FINAL SINGLE POINT ENERGY -95.742366030524 Magnitude (Debye) : 1.29975 N 1.243629 -2.396422 3.840166 H 1.866772 -1.700511 3.454250 H 0.672299 -1.996044 4.577729 C 0.371093 -2.977079 2.801815 H -0.295184 -2.200136 2.434825 H 1.060074 -3.225067 1.974129 H -0.162766 -3.834315 3.122161 Methylamine-30water-NPT-pos-1_04979 FINAL SINGLE POINT ENERGY -95.741647579669 Magnitude (Debye) : 1.30629 N 1.235448 -2.400051 3.842398 H 1.856395 -1.699500 3.435591 H 0.652740 -2.017086 4.584601 C 0.374028 -2.979849 2.801996 H -0.281205 -2.219374 2.434582 H 1.065317 -3.226785 1.989276 H -0.156030 -3.844812 3.109054 Methylamine-30water-NPT-pos-1_04980 FINAL SINGLE POINT ENERGY -95.741113247686 Magnitude (Debye) : 1.31053 N 1.227443 -2.404064 3.844985 H 1.841755 -1.699587 3.418670 H 0.635263 -2.036179 4.587861 C 0.378446 -2.981964 2.801657 H -0.274887 -2.234057 2.431735 H 1.067181 -3.231626 2.004473 H -0.151783 -3.861512 3.101441 Methylamine-30water-NPT-pos-1_04981 FINAL SINGLE POINT ENERGY -95.741140965760 Magnitude (Debye) : 1.31007 N 1.219770 -2.408326 3.847858 H 1.821482 -1.701748 3.405790 H 0.620567 -2.052589 4.587352 C 0.384091 -2.983929 2.801108 H -0.278267 -2.241821 2.425228 H 1.068334 -3.240184 2.016535 H -0.148587 -3.881593 3.098629 Methylamine-30water-NPT-pos-1_04982 FINAL SINGLE POINT ENERGY -95.741541911266 Magnitude (Debye) : 1.30546 N 1.212510 -2.412786 3.850905 H 1.795790 -1.705560 3.398168 H 0.608463 -2.065451 4.583870 C 0.390430 -2.986102 2.800563 H -0.290402 -2.243589 2.415535 H 1.071200 -3.252754 2.022702 H -0.144391 -3.900880 3.099387 Methylamine-30water-NPT-pos-1_04983 FINAL SINGLE POINT ENERGY -95.741811698719 Magnitude (Debye) : 1.30028 N 1.205656 -2.417475 3.854002 H 1.766414 -1.709193 3.395796 H 0.598025 -2.073964 4.578894 C 0.396840 -2.988643 2.800030 H -0.307752 -2.242932 2.404409 H 1.076934 -3.268987 2.021771 H -0.137485 -3.915548 3.102479 Methylamine-30water-NPT-pos-1_04984 FINAL SINGLE POINT ENERGY -95.741778088276 Magnitude (Debye) : 1.30027 N 1.199131 -2.422474 3.857048 H 1.736133 -1.709829 3.397650 H 0.588000 -2.077639 4.574023 C 0.402832 -2.991593 2.799311 H -0.325774 -2.244139 2.393975 H 1.084914 -3.287700 2.014685 H -0.127036 -3.923203 3.106967 Methylamine-30water-NPT-pos-1_04985 FINAL SINGLE POINT ENERGY -95.741740453506 Magnitude (Debye) : 1.31131 N 1.192816 -2.427837 3.859988 H 1.707846 -1.704628 3.402298 H 0.577345 -2.076548 4.570317 C 0.408148 -2.994962 2.798093 H -0.340438 -2.250596 2.385943 H 1.093182 -3.307068 2.004085 H -0.113243 -3.923323 3.112346 Methylamine-30water-NPT-pos-1_04986 FINAL SINGLE POINT ENERGY -95.742049664046 Magnitude (Debye) : 1.33686 N 1.186625 -2.433491 3.862798 H 1.683460 -1.692088 3.408817 H 0.565642 -2.071469 4.567860 C 0.412746 -2.998747 2.796064 H -0.349047 -2.264071 2.381248 H 1.099444 -3.325093 1.993189 H -0.097289 -3.917293 3.118577 Methylamine-30water-NPT-pos-1_04987 FINAL SINGLE POINT ENERGY -95.742619839802 Magnitude (Debye) : 1.37628 N 1.180547 -2.439171 3.865460 H 1.663231 -1.673072 3.417403 H 0.553160 -2.063824 4.565795 C 0.416739 -3.002931 2.792999 H -0.350528 -2.284578 2.379979 H 1.101999 -3.340104 1.984714 H -0.081138 -3.908140 3.126061 Methylamine-30water-NPT-pos-1_04988 FINAL SINGLE POINT ENERGY -95.743045773851 Magnitude (Debye) : 1.42486 N 1.174651 -2.444451 3.867944 H 1.646086 -1.650616 3.429141 H 0.540545 -2.055433 4.562809 C 0.420330 -3.007489 2.788821 H -0.345538 -2.310451 2.381388 H 1.100245 -3.351091 1.980218 H -0.067099 -3.899831 3.135470 Methylamine-30water-NPT-pos-1_04989 FINAL SINGLE POINT ENERGY -95.743072511222 Magnitude (Debye) : 1.47526 N 1.169044 -2.448848 3.870217 H 1.630569 -1.628665 3.445139 H 0.528371 -2.048156 4.557777 C 0.423754 -3.012458 2.783639 H -0.336456 -2.338538 2.383960 H 1.094833 -3.357880 1.979837 H -0.057141 -3.896026 3.147377 Methylamine-30water-NPT-pos-1_04990 FINAL SINGLE POINT ENERGY -95.742737952126 Magnitude (Debye) : 1.51953 N 1.163823 -2.451955 3.872248 H 1.615672 -1.610663 3.465768 H 0.516779 -2.043580 4.550256 C 0.427208 -3.018000 2.777781 H -0.327082 -2.364657 2.385608 H 1.087601 -3.361156 1.982288 H -0.052135 -3.898647 3.161707 Methylamine-30water-NPT-pos-1_04991 FINAL SINGLE POINT ENERGY -95.742332030264 Magnitude (Debye) : 1.55093 N 1.159040 -2.453526 3.874015 H 1.601250 -1.598599 3.490329 H 0.505315 -2.042811 4.540683 C 0.430772 -3.024384 2.771762 H -0.321616 -2.384646 2.384223 H 1.081258 -3.362322 1.985141 H -0.051514 -3.907117 3.177376 Methylamine-30water-NPT-pos-1_04992 FINAL SINGLE POINT ENERGY -95.742218549559 Magnitude (Debye) : 1.56496 N 1.154688 -2.453516 3.875494 H 1.588074 -1.592584 3.517133 H 0.493002 -2.046405 4.530257 C 0.434340 -3.031843 2.766149 H -0.322841 -2.395959 2.378548 H 1.078735 -3.363107 1.985531 H -0.053606 -3.918869 3.192422 Methylamine-30water-NPT-pos-1_04993 FINAL SINGLE POINT ENERGY -95.742446147624 Magnitude (Debye) : 1.56008 N 1.150686 -2.452077 3.876669 H 1.577645 -1.590871 3.543804 H 0.478608 -2.054440 4.520537 C 0.437623 -3.040417 2.761355 H -0.330520 -2.398906 2.368875 H 1.082154 -3.364937 1.981316 H -0.056378 -3.930646 3.204572 Methylamine-30water-NPT-pos-1_04994 FINAL SINGLE POINT ENERGY -95.742738630936 Magnitude (Debye) : 1.53834 N 1.146883 -2.449503 3.877532 H 1.571759 -1.590424 3.567803 H 0.461132 -2.066692 4.512866 C 0.440284 -3.049922 2.757501 H -0.341504 -2.396414 2.356880 H 1.091860 -3.368361 1.972248 H -0.058098 -3.939714 3.211871 Methylamine-30water-NPT-pos-1_04995 FINAL SINGLE POINT ENERGY -95.742898093176 Magnitude (Debye) : 1.50555 N 1.143075 -2.446134 3.878092 H 1.571795 -1.588164 3.587096 H 0.440337 -2.082820 4.507832 C 0.442120 -3.060040 2.754424 H -0.351407 -2.392547 2.344758 H 1.106197 -3.372940 1.960287 H -0.057731 -3.944595 3.213120 Methylamine-30water-NPT-pos-1_04996 FINAL SINGLE POINT ENERGY -95.742946374411 Magnitude (Debye) : 1.46973 N 1.139060 -2.442228 3.878372 H 1.577905 -1.582546 3.600740 H 0.417092 -2.102417 4.505026 C 0.443147 -3.070392 2.751787 H -0.356375 -2.391003 2.334368 H 1.122254 -3.377663 1.948761 H -0.055121 -3.945390 3.208118 Methylamine-30water-NPT-pos-1_04997 FINAL SINGLE POINT ENERGY -95.742865550199 Magnitude (Debye) : 1.43840 N 1.134684 -2.437903 3.878381 H 1.588590 -1.574439 3.609038 H 0.393235 -2.124881 4.503263 C 0.443582 -3.080570 2.749220 H -0.354046 -2.394269 2.326807 H 1.137028 -3.381530 1.941024 H -0.051005 -3.943792 3.197720 Methylamine-30water-NPT-pos-1_04998 FINAL SINGLE POINT ENERGY -95.742611243623 Magnitude (Debye) : 1.41599 N 1.129870 -2.433173 3.878108 H 1.601063 -1.566552 3.613152 H 0.371008 -2.149248 4.501146 C 0.443778 -3.090152 2.746413 H -0.343854 -2.403313 2.322268 H 1.148343 -3.383938 1.939409 H -0.046857 -3.942773 3.183679 Methylamine-30water-NPT-pos-1_04999 FINAL SINGLE POINT ENERGY -95.742285320878 Magnitude (Debye) : 1.40269 N 1.124608 -2.428053 3.877528 H 1.612180 -1.561917 3.614481 H 0.352344 -2.174117 4.497667 C 0.444140 -3.098775 2.743197 H -0.327038 -2.417504 2.320043 H 1.155361 -3.384838 1.944696 H -0.044422 -3.945766 3.168196 Methylamine-30water-NPT-pos-1_05000 FINAL SINGLE POINT ENERGY -95.741916142112 Magnitude (Debye) : 1.39488 N 1.118926 -2.422646 3.876606 H 1.619382 -1.562522 3.614164 H 0.338313 -2.197748 4.492606 C 0.445044 -3.106243 2.739614 H -0.306522 -2.434677 2.318577 H 1.158769 -3.384746 1.955967 H -0.044965 -3.955310 3.153179 Methylamine-30water-NPT-pos-1_05001 FINAL SINGLE POINT ENERGY -95.741300496987 Magnitude (Debye) : 1.38685 N 1.112869 -2.417182 3.875310 H 1.621322 -1.568572 3.612814 H 0.328874 -2.218256 4.486624 C 0.446743 -3.112623 2.735954 H -0.286507 -2.451474 2.315660 H 1.160701 -3.384661 1.970773 H -0.048530 -3.971736 3.139548 Methylamine-30water-NPT-pos-1_05002 FINAL SINGLE POINT ENERGY -95.740412539091 Magnitude (Debye) : 1.37314 N 1.106462 -2.412009 3.873620 H 1.618133 -1.578329 3.610443 H 0.322944 -2.233864 4.481071 C 0.449310 -3.118215 2.732688 H -0.271434 -2.464279 2.308962 H 1.164288 -3.385863 1.985687 H -0.053803 -3.992831 3.127091 Methylamine-30water-NPT-pos-1_05003 FINAL SINGLE POINT ENERGY -95.739776089697 Magnitude (Debye) : 1.35064 N 1.099691 -2.407552 3.871538 H 1.611299 -1.588481 3.606529 H 0.318836 -2.243128 4.477542 C 0.452616 -3.123371 2.730268 H -0.264253 -2.470792 2.296945 H 1.172654 -3.389509 1.997371 H -0.058685 -4.014798 3.114931 Methylamine-30water-NPT-pos-1_05004 FINAL SINGLE POINT ENERGY -95.739938583407 Magnitude (Debye) : 1.31996 N 1.092491 -2.404224 3.869089 H 1.602984 -1.595176 3.600299 H 0.314959 -2.245116 4.477265 C 0.456387 -3.128299 2.728900 H -0.264930 -2.471349 2.279710 H 1.187508 -3.396106 2.003951 H -0.061137 -4.033727 3.102186 Methylamine-30water-NPT-pos-1_05005 FINAL SINGLE POINT ENERGY -95.740760514067 Magnitude (Debye) : 1.28564 N 1.084783 -2.402295 3.866324 H 1.594888 -1.595679 3.591226 H 0.310529 -2.239505 4.480531 C 0.460337 -3.133006 2.728434 H -0.270528 -2.468797 2.259002 H 1.208180 -3.405171 2.005883 H -0.059793 -4.046751 3.088419 Methylamine-30water-NPT-pos-1_05006 FINAL SINGLE POINT ENERGY -95.741642362618 Magnitude (Debye) : 1.25507 N 1.076539 -2.401789 3.863295 H 1.587191 -1.589853 3.579521 H 0.305866 -2.226596 4.486458 C 0.464295 -3.137356 2.728444 H -0.276786 -2.467010 2.237361 H 1.231884 -3.415371 2.005583 H -0.054246 -4.052666 3.073804 Methylamine-30water-NPT-pos-1_05007 FINAL SINGLE POINT ENERGY -95.742198227611 Magnitude (Debye) : 1.23588 N 1.067809 -2.402472 3.860043 H 1.578475 -1.580219 3.566181 H 0.302103 -2.207274 4.493235 C 0.468237 -3.141142 2.728408 H -0.279799 -2.469337 2.217142 H 1.255005 -3.425031 2.006170 H -0.045114 -4.052120 3.059127 Methylamine-30water-NPT-pos-1_05008 FINAL SINGLE POINT ENERGY -95.742587720021 Magnitude (Debye) : 1.23335 N 1.058705 -2.403960 3.856607 H 1.566690 -1.570565 3.552539 H 0.300512 -2.182905 4.498706 C 0.472256 -3.144134 2.727863 H -0.276983 -2.477758 2.199925 H 1.274443 -3.432659 2.010247 H -0.033918 -4.047489 3.045665 Methylamine-30water-NPT-pos-1_05009 FINAL SINGLE POINT ENERGY -95.743254835066 Magnitude (Debye) : 1.24880 N 1.049370 -2.405854 3.853041 H 1.550322 -1.564248 3.539675 H 0.301831 -2.155178 4.501017 C 0.476490 -3.146135 2.726499 H -0.267388 -2.492653 2.186280 H 1.288430 -3.437285 2.019220 H -0.022735 -4.042319 3.034940 Methylamine-30water-NPT-pos-1_05010 FINAL SINGLE POINT ENERGY -95.744311756856 Magnitude (Debye) : 1.27958 N 1.039946 -2.407833 3.849426 H 1.529122 -1.563090 3.528042 H 0.305856 -2.125904 4.499091 C 0.481056 -3.147064 2.724214 H -0.251749 -2.512844 2.175706 H 1.296870 -3.438620 2.033078 H -0.013555 -4.040201 3.028316 Methylamine-30water-NPT-pos-1_05011 FINAL SINGLE POINT ENERGY -95.745175644355 Magnitude (Debye) : 1.31979 N 1.030565 -2.409706 3.845871 H 1.504307 -1.566963 3.517336 H 0.311351 -2.096808 4.492845 C 0.485982 -3.147061 2.721145 H -0.232391 -2.535782 2.166655 H 1.301360 -3.437115 2.050448 H -0.007485 -4.043298 3.026497 Methylamine-30water-NPT-pos-1_05012 FINAL SINGLE POINT ENERGY -95.745006994686 Magnitude (Debye) : 1.36168 N 1.021338 -2.411413 3.842496 H 1.478346 -1.573905 3.506568 H 0.316262 -2.069354 4.483125 C 0.491173 -3.146524 2.717654 H -0.212885 -2.557971 2.156736 H 1.304925 -3.433893 2.068887 H -0.004270 -4.051353 3.029199 Methylamine-30water-NPT-pos-1_05013 FINAL SINGLE POINT ENERGY -95.743849893227 Magnitude (Debye) : 1.39741 N 1.012358 -2.412987 3.839424 H 1.454364 -1.580825 3.494369 H 0.318198 -2.044682 4.471357 C 0.496412 -3.146018 2.714222 H -0.197118 -2.575844 2.143342 H 1.311289 -3.430484 2.085494 H -0.002503 -4.061957 3.035215 Methylamine-30water-NPT-pos-1_05014 FINAL SINGLE POINT ENERGY -95.742781421906 Magnitude (Debye) : 1.42102 N 1.003708 -2.414455 3.836750 H 1.435187 -1.584851 3.479589 H 0.315115 -2.023697 4.458974 C 0.501414 -3.146085 2.711251 H -0.187736 -2.587056 2.124798 H 1.323561 -3.428319 2.097904 H -0.000368 -4.071789 3.042819 Methylamine-30water-NPT-pos-1_05015 FINAL SINGLE POINT ENERGY -95.742496261088 Magnitude (Debye) : 1.43007 N 0.995480 -2.415722 3.834511 H 1.422362 -1.584848 3.462030 H 0.305947 -2.007231 4.446845 C 0.505895 -3.147082 2.708852 H -0.184766 -2.591509 2.101465 H 1.342736 -3.428126 2.105302 H 0.003628 -4.077946 3.050236 Methylamine-30water-NPT-pos-1_05016 FINAL SINGLE POINT ENERGY -95.742504932320 Magnitude (Debye) : 1.42634 N 0.987776 -2.416524 3.832672 H 1.415713 -1.582060 3.442817 H 0.290885 -1.996148 4.434999 C 0.509672 -3.149134 2.706795 H -0.185641 -2.591217 2.075816 H 1.367036 -3.429680 2.108740 H 0.010214 -4.078807 3.056017 Methylamine-30water-NPT-pos-1_05017 FINAL SINGLE POINT ENERGY -95.742143148700 Magnitude (Debye) : 1.41537 N 0.980694 -2.416497 3.831136 H 1.413753 -1.579276 3.424086 H 0.271170 -1.991245 4.422794 C 0.512722 -3.152172 2.704641 H -0.186585 -2.589157 2.051365 H 1.392694 -3.432079 2.110480 H 0.019192 -4.074411 3.059275 Methylamine-30water-NPT-pos-1_05018 FINAL SINGLE POINT ENERGY -95.741539515557 Magnitude (Debye) : 1.40437 N 0.974301 -2.415320 3.829784 H 1.414516 -1.579292 3.408233 H 0.248563 -1.993022 4.409359 C 0.515190 -3.155998 2.701936 H -0.184184 -2.588072 2.031364 H 1.415515 -3.434306 2.112915 H 0.029467 -4.066487 3.059808 Methylamine-30water-NPT-pos-1_05019 FINAL SINGLE POINT ENERGY -95.741312900218 Magnitude (Debye) : 1.39949 N 0.968617 -2.412829 3.828513 H 1.416286 -1.583688 3.397198 H 0.224769 -2.001445 4.394061 C 0.517330 -3.160333 2.698355 H -0.176305 -2.589792 2.017945 H 1.432214 -3.435665 2.117746 H 0.039246 -4.058124 3.058078 Methylamine-30water-NPT-pos-1_05020 FINAL SINGLE POINT ENERGY -95.741832762853 Magnitude (Debye) : 1.40362 N 0.963614 -2.409071 3.827245 H 1.418043 -1.592262 3.392013 H 0.201013 -2.015819 4.376801 C 0.519442 -3.164891 2.693770 H -0.162432 -2.594986 2.011755 H 1.441160 -3.435999 2.125600 H 0.046486 -4.052937 3.054984 Methylamine-30water-NPT-pos-1_05021 FINAL SINGLE POINT ENERGY -95.742764906689 Magnitude (Debye) : 1.41537 N 0.959211 -2.404304 3.825944 H 1.419648 -1.603003 3.392624 H 0.177859 -2.034834 4.358094 C 0.521789 -3.169476 2.688292 H -0.143703 -2.603105 2.011853 H 1.442649 -3.435733 2.135960 H 0.049581 -4.053767 3.051396 Methylamine-30water-NPT-pos-1_05022 FINAL SINGLE POINT ENERGY -95.743256257050 Magnitude (Debye) : 1.42979 N 0.955283 -2.398946 3.824613 H 1.421772 -1.612499 3.397979 H 0.155294 -2.056761 4.338949 C 0.524535 -3.174076 2.682282 H -0.122767 -2.612434 2.015786 H 1.438884 -3.435836 2.147264 H 0.048036 -4.061394 3.047649 Methylamine-30water-NPT-pos-1_05023 FINAL SINGLE POINT ENERGY -95.742789163818 Magnitude (Debye) : 1.44030 N 0.951677 -2.393490 3.823272 H 1.425447 -1.616889 3.406463 H 0.133078 -2.079759 4.320552 C 0.527710 -3.178870 2.676301 H -0.103324 -2.620388 2.019999 H 1.433596 -3.437665 2.157197 H 0.042673 -4.074149 3.043328 Methylamine-30water-NPT-pos-1_05024 FINAL SINGLE POINT ENERGY -95.741949531906 Magnitude (Debye) : 1.44124 N 0.948260 -2.388359 3.821923 H 1.431218 -1.613329 3.416670 H 0.111234 -2.102172 4.303909 C 0.531235 -3.184114 2.670956 H -0.089056 -2.624307 2.020840 H 1.431048 -3.442640 2.163285 H 0.035219 -4.088717 3.037540 Methylamine-30water-NPT-pos-1_05025 FINAL SINGLE POINT ENERGY -95.741678431558 Magnitude (Debye) : 1.43009 N 0.944959 -2.383799 3.820506 H 1.438291 -1.601340 3.428097 H 0.090402 -2.122693 4.289593 C 0.534973 -3.189967 2.666664 H -0.082070 -2.622743 2.016081 H 1.434405 -3.451726 2.163771 H 0.027594 -4.101498 3.029412 Methylamine-30water-NPT-pos-1_05026 FINAL SINGLE POINT ENERGY -95.741962897531 Magnitude (Debye) : 1.40828 N 0.941781 -2.379851 3.818901 H 1.444409 -1.583021 3.441190 H 0.071829 -2.140396 4.277746 C 0.538813 -3.196372 2.663470 H -0.081774 -2.616449 2.006029 H 1.444182 -3.464943 2.158425 H 0.021322 -4.109739 3.018497 Methylamine-30water-NPT-pos-1_05027 FINAL SINGLE POINT ENERGY -95.742048124007 Magnitude (Debye) : 1.38103 N 0.938783 -2.376440 3.816980 H 1.446664 -1.561962 3.456721 H 0.056978 -2.154698 4.268272 C 0.542737 -3.203064 2.661064 H -0.085227 -2.608135 1.993199 H 1.457984 -3.481269 2.148679 H 0.017195 -4.112166 3.004980 Methylamine-30water-NPT-pos-1_05028 FINAL SINGLE POINT ENERGY -95.741644959213 Magnitude (Debye) : 1.35586 N 0.936025 -2.373483 3.814662 H 1.442610 -1.541742 3.475059 H 0.046992 -2.165303 4.261071 C 0.546843 -3.209652 2.658958 H -0.088607 -2.601198 1.980900 H 1.471791 -3.499027 2.136978 H 0.015152 -4.109171 2.989706 Methylamine-30water-NPT-pos-1_05029 FINAL SINGLE POINT ENERGY -95.741196401417 Magnitude (Debye) : 1.34014 N 0.933537 -2.370962 3.811936 H 1.431042 -1.524843 3.495781 H 0.042266 -2.172170 4.256189 C 0.551309 -3.215711 2.656671 H -0.088608 -2.598480 1.971868 H 1.481706 -3.516451 2.125877 H 0.014322 -4.102656 2.974068 Methylamine-30water-NPT-pos-1_05030 FINAL SINGLE POINT ENERGY -95.741242821394 Magnitude (Debye) : 1.33856 N 0.931303 -2.368956 3.808864 H 1.412293 -1.512093 3.517632 H 0.042264 -2.175519 4.253881 C 0.556324 -3.220850 2.653860 H -0.083204 -2.601583 1.967551 H 1.485192 -3.532124 2.117357 H 0.013283 -4.095480 2.959768 Methylamine-30water-NPT-pos-1_05031 FINAL SINGLE POINT ENERGY -95.741849228540 Magnitude (Debye) : 1.35149 N 0.929269 -2.367629 3.805560 H 1.388124 -1.502563 3.538710 H 0.045629 -2.175859 4.254569 C 0.562023 -3.224789 2.650379 H -0.071922 -2.610633 1.967857 H 1.481615 -3.545231 2.112481 H 0.010614 -4.090470 2.948425 Methylamine-30water-NPT-pos-1_05032 FINAL SINGLE POINT ENERGY -95.742536730407 Magnitude (Debye) : 1.37483 N 0.927355 -2.367192 3.802163 H 1.361239 -1.493949 3.556805 H 0.050592 -2.174020 4.258685 C 0.568417 -3.227435 2.646314 H -0.055869 -2.624266 1.971163 H 1.472352 -3.555676 2.111268 H 0.005602 -4.089254 2.941150 Methylamine-30water-NPT-pos-1_05033 FINAL SINGLE POINT ENERGY -95.742670034037 Magnitude (Debye) : 1.40126 N 0.925489 -2.367816 3.798813 H 1.334423 -1.483635 3.569858 H 0.055574 -2.171148 4.266432 C 0.575353 -3.228920 2.641979 H -0.037577 -2.639806 1.974509 H 1.460598 -3.564107 2.112736 H -0.001269 -4.091539 2.938255 Methylamine-30water-NPT-pos-1_05034 FINAL SINGLE POINT ENERGY -95.742158207907 Magnitude (Debye) : 1.42264 N 0.923639 -2.369521 3.795619 H 1.309568 -1.470242 3.576427 H 0.059719 -2.168637 4.277529 C 0.582538 -3.229535 2.637843 H -0.020444 -2.653802 1.974191 H 1.450765 -3.571775 2.115174 H -0.008432 -4.095347 2.939279 Methylamine-30water-NPT-pos-1_05035 FINAL SINGLE POINT ENERGY -95.741661111083 Magnitude (Debye) : 1.43289 N 0.921837 -2.372113 3.792650 H 1.287161 -1.454721 3.575950 H 0.063114 -2.167992 4.291130 C 0.589599 -3.229596 2.634372 H -0.007565 -2.663150 1.966971 H 1.447246 -3.580103 2.116796 H -0.013880 -4.098006 2.943254 Methylamine-30water-NPT-pos-1_05036 FINAL SINGLE POINT ENERGY -95.741859762813 Magnitude (Debye) : 1.43003 N 0.920167 -2.375233 3.789946 H 1.266591 -1.440058 3.568694 H 0.066554 -2.170630 4.305986 C 0.596180 -3.229323 2.631813 H -0.000229 -2.666463 1.951624 H 1.452702 -3.589981 2.116671 H -0.015883 -4.097208 2.949039 Methylamine-30water-NPT-pos-1_05037 FINAL SINGLE POINT ENERGY -95.742621389799 Magnitude (Debye) : 1.41653 N 0.918738 -2.378487 3.787525 H 1.246900 -1.429839 3.555501 H 0.071020 -2.177668 4.320781 C 0.602032 -3.228799 2.630077 H 0.002819 -2.664717 1.929750 H 1.466823 -3.601164 2.115406 H -0.013495 -4.091718 2.955593 Methylamine-30water-NPT-pos-1_05038 FINAL SINGLE POINT ENERGY -95.743319025093 Magnitude (Debye) : 1.39822 N 0.917657 -2.381564 3.785390 H 1.227402 -1.426774 3.537504 H 0.077165 -2.189759 4.334462 C 0.607080 -3.228008 2.628788 H 0.004661 -2.660550 1.905076 H 1.486580 -3.612290 2.114942 H -0.006785 -4.081682 2.962150 Methylamine-30water-NPT-pos-1_05039 FINAL SINGLE POINT ENERGY -95.743658086673 Magnitude (Debye) : 1.38199 N 0.917020 -2.384301 3.783521 H 1.207940 -1.431780 3.515904 H 0.084988 -2.207006 4.346461 C 0.611418 -3.226891 2.627484 H 0.008719 -2.656921 1.881883 H 1.507736 -3.621506 2.117645 H 0.003157 -4.068628 2.968316 Methylamine-30water-NPT-pos-1_05040 FINAL SINGLE POINT ENERGY -95.743784932212 Magnitude (Debye) : 1.37317 N 0.916900 -2.386695 3.781890 H 1.188875 -1.443679 3.491793 H 0.093799 -2.228973 4.356746 C 0.615262 -3.225390 2.625774 H 0.017564 -2.656075 1.863653 H 1.526442 -3.627202 2.125370 H 0.014424 -4.055166 2.974065 Methylamine-30water-NPT-pos-1_05041 FINAL SINGLE POINT ENERGY -95.743894795627 Magnitude (Debye) : 1.37380 N 0.917346 -2.388878 3.780457 H 1.170899 -1.459405 3.466045 H 0.102457 -2.254772 4.365691 C 0.618869 -3.223481 2.623445 H 0.032364 -2.659067 1.852335 H 1.540221 -3.628474 2.138941 H 0.024777 -4.044311 2.979564 Methylamine-30water-NPT-pos-1_05042 FINAL SINGLE POINT ENERGY -95.743950897018 Magnitude (Debye) : 1.38250 N 0.918374 -2.391041 3.779182 H 1.154718 -1.474832 3.439351 H 0.109810 -2.283213 4.373767 C 0.622457 -3.221229 2.620499 H 0.052726 -2.665621 1.848038 H 1.548364 -3.625317 2.158010 H 0.032353 -4.038482 2.984839 Methylamine-30water-NPT-pos-1_05043 FINAL SINGLE POINT ENERGY -95.743558539458 Magnitude (Debye) : 1.39542 N 0.919971 -2.393335 3.778020 H 1.140669 -1.486214 3.412509 H 0.115187 -2.312932 4.381191 C 0.626140 -3.218833 2.617171 H 0.076759 -2.674148 1.848957 H 1.551980 -3.618652 2.181143 H 0.036338 -4.038563 2.989421 Methylamine-30water-NPT-pos-1_05044 FINAL SINGLE POINT ENERGY -95.742258704272 Magnitude (Debye) : 1.40792 N 0.922106 -2.395777 3.776921 H 1.128435 -1.491675 3.386880 H 0.118669 -2.342498 4.387692 C 0.629913 -3.216643 2.613909 H 0.101382 -2.681976 1.851625 H 1.553775 -3.610207 2.206077 H 0.037169 -4.043616 2.992223 Methylamine-30water-NPT-pos-1_05045 FINAL SINGLE POINT ENERGY -95.740261177050 Magnitude (Debye) : 1.41634 N 0.924738 -2.398235 3.775829 H 1.117125 -1.491776 3.364615 H 0.120992 -2.370478 4.392580 C 0.633676 -3.215082 2.611265 H 0.123089 -2.686007 1.851787 H 1.557378 -3.602195 2.230172 H 0.036163 -4.051423 2.991816 Methylamine-30water-NPT-pos-1_05046 FINAL SINGLE POINT ENERGY -95.738639718863 Magnitude (Debye) : 1.41939 N 0.927825 -2.400510 3.774701 H 1.105675 -1.488739 3.348299 H 0.123157 -2.395523 4.395065 C 0.637298 -3.214524 2.609689 H 0.139275 -2.683949 1.846146 H 1.566050 -3.596697 2.251048 H 0.034844 -4.059444 2.986881 Methylamine-30water-NPT-pos-1_05047 FINAL SINGLE POINT ENERGY -95.738200828825 Magnitude (Debye) : 1.41848 N 0.931314 -2.402429 3.773522 H 1.093306 -1.485064 3.340232 H 0.125973 -2.416493 4.394645 C 0.640684 -3.215175 2.609308 H 0.149494 -2.675581 1.834200 H 1.581105 -3.594921 2.267187 H 0.034386 -4.065661 2.976618 Methylamine-30water-NPT-pos-1_05048 FINAL SINGLE POINT ENERGY -95.738636444303 Magnitude (Debye) : 1.41728 N 0.935147 -2.403924 3.772322 H 1.079775 -1.482394 3.341767 H 0.129738 -2.432595 4.391381 C 0.643857 -3.217032 2.609862 H 0.155592 -2.662995 1.818636 H 1.601056 -3.596823 2.278190 H 0.035287 -4.069063 2.960958 Methylamine-30water-NPT-pos-1_05049 FINAL SINGLE POINT ENERGY -95.739194523858 Magnitude (Debye) : 1.42028 N 0.939259 -2.405046 3.771172 H 1.065377 -1.480940 3.352946 H 0.134133 -2.443477 4.385968 C 0.646999 -3.219927 2.610851 H 0.160593 -2.649544 1.803838 H 1.622241 -3.601363 2.284517 H 0.037276 -4.069818 2.940593 Methylamine-30water-NPT-pos-1_05050 FINAL SINGLE POINT ENERGY -95.739600748397 Magnitude (Debye) : 1.43078 N 0.943582 -2.405956 3.770176 H 1.050802 -1.479426 3.372486 H 0.138342 -2.449278 4.379592 C 0.650411 -3.223588 2.611729 H 0.167347 -2.638459 1.793924 H 1.640384 -3.607153 2.287009 H 0.039392 -4.069155 2.916861 Methylamine-30water-NPT-pos-1_05051 FINAL SINGLE POINT ENERGY -95.740103959212 Magnitude (Debye) : 1.44940 N 0.948035 -2.406871 3.769450 H 1.036913 -1.475581 3.398121 H 0.141380 -2.450598 4.373601 C 0.654430 -3.227690 2.612055 H 0.177728 -2.631925 1.791475 H 1.652041 -3.613015 2.286493 H 0.040266 -4.068922 2.891468 Methylamine-30water-NPT-pos-1_05052 FINAL SINGLE POINT ENERGY -95.740992073560 Magnitude (Debye) : 1.47400 N 0.952522 -2.407976 3.769096 H 1.024504 -1.467259 3.427239 H 0.142524 -2.448396 4.369089 C 0.659323 -3.231917 2.611560 H 0.192339 -2.630695 1.797034 H 1.655421 -3.618289 2.283572 H 0.038634 -4.070833 2.866137 Methylamine-30water-NPT-pos-1_05053 FINAL SINGLE POINT ENERGY -95.742014541548 Magnitude (Debye) : 1.50077 N 0.956921 -2.409334 3.769184 H 1.014150 -1.453871 3.457573 H 0.141682 -2.443867 4.366550 C 0.665217 -3.236048 2.610190 H 0.210490 -2.633983 1.809055 H 1.650704 -3.622959 2.278546 H 0.033923 -4.075639 2.842281 Methylamine-30water-NPT-pos-1_05054 FINAL SINGLE POINT ENERGY -95.742354141474 Magnitude (Debye) : 1.52529 N 0.961104 -2.410851 3.769769 H 1.006206 -1.437194 3.487544 H 0.139486 -2.438313 4.365797 C 0.672055 -3.240019 2.608117 H 0.230323 -2.639552 1.824111 H 1.640031 -3.627685 2.271407 H 0.026624 -4.082672 2.820868 Methylamine-30water-NPT-pos-1_05055 FINAL SINGLE POINT ENERGY -95.741517869028 Magnitude (Debye) : 1.54356 N 0.964947 -2.412329 3.770921 H 1.000922 -1.420815 3.516070 H 0.137062 -2.433032 4.366146 C 0.679610 -3.243918 2.605697 H 0.249188 -2.644133 1.837559 H 1.627155 -3.633720 2.261886 H 0.018166 -4.090072 2.802487 Methylamine-30water-NPT-pos-1_05056 FINAL SINGLE POINT ENERGY -95.740187624470 Magnitude (Debye) : 1.55287 N 0.968367 -2.413578 3.772724 H 0.998555 -1.408628 3.542202 H 0.135580 -2.429230 4.366777 C 0.687545 -3.247877 2.603343 H 0.264464 -2.644441 1.844933 H 1.616533 -3.642580 2.249629 H 0.010383 -4.095533 2.787497 Methylamine-30water-NPT-pos-1_05057 FINAL SINGLE POINT ENERGY -95.739538281647 Magnitude (Debye) : 1.55248 N 0.971334 -2.414513 3.775261 H 0.999391 -1.403390 3.564915 H 0.135807 -2.427938 4.367082 C 0.695503 -3.251937 2.601326 H 0.274709 -2.638708 1.843857 H 1.611809 -3.655418 2.234560 H 0.004896 -4.097090 2.776144 Methylamine-30water-NPT-pos-1_05058 FINAL SINGLE POINT ENERGY -95.739813139095 Magnitude (Debye) : 1.54377 N 0.973883 -2.415204 3.778586 H 1.003711 -1.405883 3.583114 H 0.137843 -2.429939 4.366889 C 0.703219 -3.255973 2.599633 H 0.280402 -2.627743 1.835227 H 1.614269 -3.672322 2.217353 H 0.002671 -4.093671 2.768618 Methylamine-30water-NPT-pos-1_05059 FINAL SINGLE POINT ENERGY -95.740237502408 Magnitude (Debye) : 1.52989 N 0.976107 -2.415872 3.782694 H 1.011714 -1.414690 3.595747 H 0.141096 -2.435700 4.366493 C 0.710611 -3.259722 2.597990 H 0.283623 -2.614531 1.822577 H 1.622376 -3.692035 2.199619 H 0.003789 -4.085337 2.765077 Methylamine-30water-NPT-pos-1_05060 FINAL SINGLE POINT ENERGY -95.740215367301 Magnitude (Debye) : 1.51484 N 0.978128 -2.416849 3.787514 H 1.023443 -1.426575 3.601941 H 0.144514 -2.445306 4.366473 C 0.717778 -3.262870 2.596010 H 0.286992 -2.602762 1.810242 H 1.632756 -3.712352 2.183576 H 0.007431 -4.073266 2.765643 Methylamine-30water-NPT-pos-1_05061 FINAL SINGLE POINT ENERGY -95.740022192799 Magnitude (Debye) : 1.50222 N 0.980068 -2.418485 3.792901 H 1.038708 -1.437576 3.601188 H 0.147012 -2.458412 4.367360 C 0.724933 -3.265106 2.593363 H 0.292719 -2.595466 1.801759 H 1.641798 -3.730876 2.171401 H 0.012077 -4.059453 2.770365 Methylamine-30water-NPT-pos-1_05062 FINAL SINGLE POINT ENERGY -95.740294131517 Magnitude (Debye) : 1.49415 N 0.982022 -2.421023 3.798654 H 1.056996 -1.444776 3.593607 H 0.147937 -2.474215 4.369313 C 0.732291 -3.266189 2.589877 H 0.302096 -2.594289 1.799059 H 1.646884 -3.745687 2.164692 H 0.015978 -4.046138 2.779153 Methylamine-30water-NPT-pos-1_05063 FINAL SINGLE POINT ENERGY -95.741091209962 Magnitude (Debye) : 1.49094 N 0.984055 -2.424501 3.804534 H 1.077369 -1.447878 3.580216 H 0.147343 -2.491508 4.371953 C 0.739976 -3.266013 2.585603 H 0.315307 -2.599245 1.802207 H 1.647008 -3.755759 2.164191 H 0.017841 -4.035049 2.791642 Methylamine-30water-NPT-pos-1_05064 FINAL SINGLE POINT ENERGY -95.741641413769 Magnitude (Debye) : 1.49127 N 0.986220 -2.428758 3.810295 H 1.098451 -1.449319 3.562972 H 0.145921 -2.508801 4.374474 C 0.747965 -3.264668 2.580845 H 0.331397 -2.608703 1.809400 H 1.642953 -3.761176 2.169724 H 0.017439 -4.026785 2.807061 Methylamine-30water-NPT-pos-1_05065 FINAL SINGLE POINT ENERGY -95.741142731677 Magnitude (Debye) : 1.49275 N 0.988574 -2.433542 3.815709 H 1.118636 -1.452763 3.544444 H 0.144633 -2.524525 4.375938 C 0.756078 -3.262440 2.576148 H 0.348397 -2.619598 1.817214 H 1.637175 -3.763150 2.180265 H 0.015744 -4.020714 2.824156 Methylamine-30water-NPT-pos-1_05066 FINAL SINGLE POINT ENERGY -95.739766254817 Magnitude (Debye) : 1.49287 N 0.991189 -2.438633 3.820584 H 1.136436 -1.461229 3.527254 H 0.144255 -2.537254 4.375604 C 0.764025 -3.259729 2.572209 H 0.363793 -2.628105 1.821372 H 1.633305 -3.763776 2.194170 H 0.014485 -4.015460 2.841300 Methylamine-30water-NPT-pos-1_05067 FINAL SINGLE POINT ENERGY -95.738664516400 Magnitude (Debye) : 1.49017 N 0.994149 -2.443916 3.824783 H 1.150817 -1.475844 3.513547 H 0.145053 -2.545882 4.373156 C 0.771485 -3.256910 2.569676 H 0.375474 -2.631027 1.818331 H 1.635078 -3.765374 2.209622 H 0.015400 -4.009614 2.856746 Methylamine-30water-NPT-pos-1_05068 FINAL SINGLE POINT ENERGY -95.738614296958 Magnitude (Debye) : 1.48498 N 0.997532 -2.449407 3.828234 H 1.161432 -1.495391 3.504621 H 0.146668 -2.549741 4.368763 C 0.778199 -3.254210 2.568916 H 0.382851 -2.627400 1.807154 H 1.644781 -3.769492 2.225244 H 0.019611 -4.002330 2.868928 Methylamine-30water-NPT-pos-1_05069 FINAL SINGLE POINT ENERGY -95.739101026995 Magnitude (Debye) : 1.47961 N 1.001391 -2.455225 3.830927 H 1.168688 -1.516469 3.500745 H 0.148237 -2.548623 4.362966 C 0.784064 -3.251685 2.569882 H 0.387251 -2.619041 1.790208 H 1.662032 -3.776063 2.240510 H 0.027268 -3.993630 2.876705 Methylamine-30water-NPT-pos-1_05070 FINAL SINGLE POINT ENERGY -95.739255759441 Magnitude (Debye) : 1.47764 N 1.005729 -2.461541 3.832898 H 1.173608 -1.534333 3.501271 H 0.148719 -2.542707 4.356439 C 0.789191 -3.249280 2.572202 H 0.391205 -2.609451 1.771959 H 1.683853 -3.783393 2.255649 H 0.037481 -3.984450 2.879504 Methylamine-30water-NPT-pos-1_05071 FINAL SINGLE POINT ENERGY -95.739113137979 Magnitude (Debye) : 1.48232 N 1.010492 -2.468466 3.834202 H 1.177461 -1.544572 3.505155 H 0.147326 -2.532455 4.349695 C 0.793865 -3.246894 2.575368 H 0.397301 -2.602140 1.757014 H 1.706014 -3.788990 2.271149 H 0.048504 -3.976471 2.877331 Methylamine-30water-NPT-pos-1_05072 FINAL SINGLE POINT ENERGY -95.739344128365 Magnitude (Debye) : 1.49486 N 1.015577 -2.475934 3.834887 H 1.181270 -1.545218 3.511739 H 0.143910 -2.518504 4.342856 C 0.798442 -3.244439 2.578919 H 0.407372 -2.599496 1.748698 H 1.724614 -3.790592 2.287295 H 0.058191 -3.971693 2.870646 Methylamine-30water-NPT-pos-1_05073 FINAL SINGLE POINT ENERGY -95.740256721798 Magnitude (Debye) : 1.51391 N 1.020850 -2.483641 3.834995 H 1.185538 -1.537895 3.521182 H 0.139106 -2.501640 4.335624 C 0.803231 -3.241890 2.582543 H 0.422160 -2.602337 1.748427 H 1.737146 -3.786886 2.303961 H 0.064727 -3.971771 2.860100 Methylamine-30water-NPT-pos-1_05074 FINAL SINGLE POINT ENERGY -95.741427251799 Magnitude (Debye) : 1.53617 N 1.026157 -2.491122 3.834593 H 1.190385 -1.526941 3.534122 H 0.134137 -2.482806 4.327453 C 0.808404 -3.239336 2.586133 H 0.441248 -2.609847 1.755533 H 1.742965 -3.777824 2.320600 H 0.067368 -3.977293 2.846258 Methylamine-30water-NPT-pos-1_05075 FINAL SINGLE POINT ENERGY -95.742117936262 Magnitude (Debye) : 1.55744 N 1.031331 -2.497902 3.833814 H 1.195924 -1.517331 3.550959 H 0.130361 -2.463132 4.317848 C 0.813952 -3.237010 2.589786 H 0.463158 -2.619691 1.767347 H 1.743377 -3.764665 2.336319 H 0.066798 -3.987410 2.829493 Methylamine-30water-NPT-pos-1_05076 FINAL SINGLE POINT ENERGY -95.741935788610 Magnitude (Debye) : 1.57366 N 1.036213 -2.503619 3.832876 H 1.202533 -1.512866 3.571354 H 0.128766 -2.443867 4.306651 C 0.819707 -3.235250 2.593748 H 0.485657 -2.628399 1.779659 H 1.741393 -3.749770 2.349993 H 0.064841 -4.000081 2.810106 Methylamine-30water-NPT-pos-1_05077 FINAL SINGLE POINT ENERGY -95.741301978472 Magnitude (Debye) : 1.58146 N 1.040672 -2.508084 3.832060 H 1.210962 -1.515230 3.594147 H 0.129588 -2.426262 4.294194 C 0.825413 -3.234402 2.598286 H 0.506386 -2.632290 1.787915 H 1.741022 -3.736083 2.360450 H 0.063716 -4.012777 2.788551 Methylamine-30water-NPT-pos-1_05078 FINAL SINGLE POINT ENERGY -95.741040934570 Magnitude (Debye) : 1.57841 N 1.044612 -2.511295 3.831661 H 1.222296 -1.523738 3.617536 H 0.132194 -2.411389 4.281286 C 0.830817 -3.234679 2.603494 H 0.523757 -2.628944 1.789148 H 1.745930 -3.726243 2.366745 H 0.065291 -4.023221 2.765563 Methylamine-30water-NPT-pos-1_05079 FINAL SINGLE POINT ENERGY -95.741319037756 Magnitude (Debye) : 1.56368 N 1.047966 -2.513416 3.831935 H 1.237835 -1.535639 3.639405 H 0.135244 -2.399979 4.269042 C 0.835788 -3.236083 2.609135 H 0.537603 -2.618431 1.783581 H 1.757797 -3.721581 2.368494 H 0.070594 -4.029909 2.742144 Methylamine-30water-NPT-pos-1_05080 FINAL SINGLE POINT ENERGY -95.741563379424 Magnitude (Debye) : 1.53900 N 1.050685 -2.514714 3.833060 H 1.258846 -1.547073 3.657740 H 0.137148 -2.392305 4.258587 C 0.840411 -3.238412 2.614659 H 0.549021 -2.603226 1.774461 H 1.775420 -3.721637 2.366086 H 0.079604 -4.032382 2.719452 Methylamine-30water-NPT-pos-1_05081 FINAL SINGLE POINT ENERGY -95.741426187055 Magnitude (Debye) : 1.50858 N 1.052730 -2.515460 3.835124 H 1.286144 -1.554781 3.671087 H 0.136684 -2.388144 4.250731 C 0.844991 -3.241345 2.619389 H 0.559592 -2.586923 1.766277 H 1.795330 -3.724575 2.360587 H 0.091253 -4.031294 2.698663 Methylamine-30water-NPT-pos-1_05082 FINAL SINGLE POINT ENERGY -95.741112693340 Magnitude (Debye) : 1.47766 N 1.054082 -2.515804 3.838130 H 1.319563 -1.557929 3.678889 H 0.133541 -2.386837 4.245736 C 0.849957 -3.244513 2.622734 H 0.570646 -2.572857 1.762920 H 1.813400 -3.728153 2.353412 H 0.103651 -4.028259 2.680837 Methylamine-30water-NPT-pos-1_05083 FINAL SINGLE POINT ENERGY -95.740981130380 Magnitude (Debye) : 1.45061 N 1.054761 -2.515741 3.842021 H 1.357640 -1.558712 3.681527 H 0.128484 -2.387398 4.243286 C 0.855729 -3.247561 2.624322 H 0.582895 -2.563293 1.766668 H 1.826322 -3.730558 2.345962 H 0.114550 -4.025386 2.666798 Methylamine-30water-NPT-pos-1_05084 FINAL SINGLE POINT ENERGY -95.741253103476 Magnitude (Debye) : 1.43004 N 1.054838 -2.515183 3.846695 H 1.397828 -1.561137 3.680056 H 0.123019 -2.388645 4.242663 C 0.862591 -3.250217 2.624049 H 0.596351 -2.559102 1.777872 H 1.832421 -3.730849 2.339368 H 0.122076 -4.024527 2.657074 Methylamine-30water-NPT-pos-1_05085 FINAL SINGLE POINT ENERGY -95.741858743680 Magnitude (Debye) : 1.41662 N 1.054428 -2.514078 3.852029 H 1.437176 -1.569037 3.675845 H 0.118776 -2.389334 4.243040 C 0.870610 -3.252369 2.622084 H 0.610368 -2.559675 1.794980 H 1.831918 -3.729074 2.334342 H 0.125465 -4.026472 2.651894 Methylamine-30water-NPT-pos-1_05086 FINAL SINGLE POINT ENERGY -95.742325472311 Magnitude (Debye) : 1.40900 N 1.053680 -2.512494 3.857887 H 1.473087 -1.584563 3.670266 H 0.116896 -2.388260 4.243733 C 0.879606 -3.254092 2.618835 H 0.623756 -2.562970 1.814760 H 1.826871 -3.726212 2.331091 H 0.125396 -4.030593 2.651220 Methylamine-30water-NPT-pos-1_05087 FINAL SINGLE POINT ENERGY -95.742168033536 Magnitude (Debye) : 1.40402 N 1.052759 -2.510639 3.864128 H 1.503926 -1.607530 3.664466 H 0.117652 -2.384335 4.244340 C 0.889195 -3.255604 2.614891 H 0.634990 -2.565866 1.832854 H 1.820803 -3.723953 2.329326 H 0.123689 -4.035158 2.654758 Methylamine-30water-NPT-pos-1_05088 FINAL SINGLE POINT ENERGY -95.741500896942 Magnitude (Debye) : 1.39807 N 1.051819 -2.508845 3.870595 H 1.529388 -1.635397 3.659202 H 0.120390 -2.376643 4.244748 C 0.898882 -3.257139 2.610887 H 0.642626 -2.565111 1.844957 H 1.817867 -3.724229 2.328405 H 0.122556 -4.038079 2.661960 Methylamine-30water-NPT-pos-1_05089 FINAL SINGLE POINT ENERGY -95.740949552943 Magnitude (Debye) : 1.38909 N 1.050978 -2.507515 3.877119 H 1.550535 -1.663828 3.654767 H 0.123796 -2.364491 4.245010 C 0.908192 -3.258814 2.607327 H 0.645916 -2.558842 1.848508 H 1.821442 -3.728470 2.327678 H 0.123870 -4.037669 2.672040 Methylamine-30water-NPT-pos-1_05090 FINAL SINGLE POINT ENERGY -95.740825466504 Magnitude (Debye) : 1.37806 N 1.050310 -2.507042 3.883528 H 1.569317 -1.687938 3.651123 H 0.126450 -2.347466 4.245137 C 0.916795 -3.260547 2.604432 H 0.645288 -2.547779 1.843879 H 1.832638 -3.736823 2.326934 H 0.128665 -4.033138 2.684058 Methylamine-30water-NPT-pos-1_05091 FINAL SINGLE POINT ENERGY -95.740843517188 Magnitude (Debye) : 1.36887 N 1.049876 -2.507686 3.889659 H 1.587471 -1.704135 3.648289 H 0.127488 -2.325503 4.244859 C 0.924587 -3.262100 2.602151 H 0.642262 -2.534994 1.834012 H 1.849726 -3.747879 2.326603 H 0.136914 -4.024815 2.697026 Methylamine-30water-NPT-pos-1_05092 FINAL SINGLE POINT ENERGY -95.740590410482 Magnitude (Debye) : 1.36675 N 1.049758 -2.509475 3.895351 H 1.605353 -1.711639 3.646789 H 0.127073 -2.298954 4.243476 C 0.931672 -3.263175 2.600297 H 0.638858 -2.524458 1.822859 H 1.869005 -3.759189 2.327575 H 0.147543 -4.014128 2.710031 Methylamine-30water-NPT-pos-1_05093 FINAL SINGLE POINT ENERGY -95.740066420455 Magnitude (Debye) : 1.37616 N 1.050073 -2.512202 3.900452 H 1.621670 -1.712496 3.647705 H 0.126396 -2.268636 4.239915 C 0.938275 -3.263493 2.598692 H 0.636939 -2.519544 1.813865 H 1.886399 -3.768172 2.330776 H 0.158693 -4.003304 2.722328 Methylamine-30water-NPT-pos-1_05094 FINAL SINGLE POINT ENERGY -95.739814044264 Magnitude (Debye) : 1.39910 N 1.050932 -2.515530 3.904844 H 1.634379 -1.710182 3.652263 H 0.127177 -2.235805 4.232985 C 0.944622 -3.262861 2.597264 H 0.637810 -2.522173 1.809144 H 1.898783 -3.772856 2.336821 H 0.168299 -3.994776 2.733361 Methylamine-30water-NPT-pos-1_05095 FINAL SINGLE POINT ENERGY -95.740362518517 Magnitude (Debye) : 1.43439 N 1.052394 -2.519111 3.908465 H 1.641911 -1.707995 3.661307 H 0.130954 -2.202014 4.221726 C 0.950847 -3.261230 2.596084 H 0.642029 -2.532513 1.809178 H 1.904686 -3.772276 2.345854 H 0.174869 -3.990394 2.742708 Methylamine-30water-NPT-pos-1_05096 FINAL SINGLE POINT ENERGY -95.741545141542 Magnitude (Debye) : 1.47783 N 1.054452 -2.522669 3.911311 H 1.643992 -1.708046 3.674988 H 0.138483 -2.168902 4.205673 C 0.956926 -3.258729 2.595372 H 0.649348 -2.548959 1.812779 H 1.904519 -3.766607 2.357508 H 0.178150 -3.990766 2.749963 Methylamine-30water-NPT-pos-1_05097 FINAL SINGLE POINT ENERGY -95.742533539726 Magnitude (Debye) : 1.52309 N 1.057032 -2.526037 3.913412 H 1.641918 -1.710878 3.692697 H 0.149424 -2.137951 4.184987 C 0.962671 -3.255643 2.595480 H 0.658746 -2.568342 1.817245 H 1.900512 -3.757122 2.370967 H 0.179230 -3.995110 2.754689 Methylamine-30water-NPT-pos-1_05098 FINAL SINGLE POINT ENERGY -95.742740244698 Magnitude (Debye) : 1.56295 N 1.060006 -2.529159 3.914819 H 1.638388 -1.715539 3.713199 H 0.162353 -2.110308 4.160416 C 0.967784 -3.252330 2.596813 H 0.668672 -2.586568 1.818934 H 1.896294 -3.745942 2.385092 H 0.180025 -4.001696 2.756472 Methylamine-30water-NPT-pos-1_05099 FINAL SINGLE POINT ENERGY -95.742570502918 Magnitude (Debye) : 1.59086 N 1.063219 -2.532058 3.915579 H 1.636909 -1.720109 3.734924 H 0.175123 -2.086708 4.133150 C 0.971958 -3.249098 2.599704 H 0.677596 -2.599863 1.814537 H 1.895908 -3.735463 2.398674 H 0.182508 -4.008549 2.755057 Methylamine-30water-NPT-pos-1_05100 FINAL SINGLE POINT ENERGY -95.742895171969 Magnitude (Debye) : 1.60242 N 1.066522 -2.534773 3.915732 H 1.640776 -1.722755 3.756371 H 0.185513 -2.067518 4.104570 C 0.974994 -3.246115 2.604236 H 0.684752 -2.606301 1.802798 H 1.902254 -3.727475 2.410756 H 0.188066 -4.014070 2.750456 Methylamine-30water-NPT-pos-1_05101 FINAL SINGLE POINT ENERGY -95.743742689793 Magnitude (Debye) : 1.59683 N 1.069808 -2.537256 3.915311 H 1.651899 -1.722997 3.776459 H 0.191976 -2.052907 4.076030 C 0.976908 -3.243390 2.610148 H 0.690533 -2.606531 1.785494 H 1.915653 -3.722386 2.420889 H 0.197152 -4.017422 2.742994 Methylamine-30water-NPT-pos-1_05102 FINAL SINGLE POINT ENERGY -95.744274619885 Magnitude (Debye) : 1.57735 N 1.073024 -2.539325 3.914345 H 1.670118 -1.722326 3.794614 H 0.194172 -2.043004 4.048727 C 0.977985 -3.240835 2.616907 H 0.696168 -2.603062 1.766737 H 1.933648 -3.719156 2.429152 H 0.209207 -4.018681 2.733282 Methylamine-30water-NPT-pos-1_05103 FINAL SINGLE POINT ENERGY -95.743959299107 Magnitude (Debye) : 1.55021 N 1.076154 -2.540701 3.912888 H 1.693461 -1.723633 3.810580 H 0.192987 -2.037914 4.023687 C 0.978708 -3.238343 2.623880 H 0.703022 -2.598836 1.751221 H 1.952210 -3.715985 2.435937 H 0.222801 -4.018780 2.722146 Methylamine-30water-NPT-pos-1_05104 FINAL SINGLE POINT ENERGY -95.743185167102 Magnitude (Debye) : 1.52224 N 1.079180 -2.541117 3.911029 H 1.719088 -1.729897 3.824185 H 0.190085 -2.037542 4.001808 C 0.979632 -3.235837 2.630494 H 0.712052 -2.596116 1.742705 H 1.967393 -3.711193 2.441678 H 0.236024 -4.019189 2.710507 Methylamine-30water-NPT-pos-1_05105 FINAL SINGLE POINT ENERGY -95.742755401605 Magnitude (Debye) : 1.49842 N 1.082056 -2.540408 3.908888 H 1.744298 -1.743017 3.835232 H 0.187248 -2.041375 3.983894 C 0.981242 -3.233298 2.636334 H 0.723566 -2.595988 1.743219 H 1.976517 -3.703806 2.446682 H 0.247071 -4.021340 2.699250 Methylamine-30water-NPT-pos-1_05106 FINAL SINGLE POINT ENERGY -95.743006876120 Magnitude (Debye) : 1.48065 N 1.084707 -2.538569 3.906601 H 1.767256 -1.763204 3.843511 H 0.185797 -2.048332 3.970647 C 0.983851 -3.230800 2.641170 H 0.737194 -2.598244 1.752802 H 1.978715 -3.693778 2.451046 H 0.254874 -4.025954 2.689126 Methylamine-30water-NPT-pos-1_05107 FINAL SINGLE POINT ENERGY -95.743440452421 Magnitude (Debye) : 1.46747 N 1.087033 -2.535758 3.904297 H 1.787393 -1.788856 3.848862 H 0.186267 -2.056777 3.962633 C 0.987538 -3.228525 2.644964 H 0.751933 -2.601438 1.769507 H 1.975051 -3.681992 2.454642 H 0.259459 -4.032611 2.680709 Methylamine-30water-NPT-pos-1_05108 FINAL SINGLE POINT ENERGY -95.743256576912 Magnitude (Debye) : 1.45469 N 1.088927 -2.532266 3.902087 H 1.805463 -1.816852 3.851228 H 0.188361 -2.064708 3.960242 C 0.992158 -3.226734 2.647843 H 0.766287 -2.603095 1.789683 H 1.968333 -3.670116 2.457141 H 0.261815 -4.039855 2.674391 Methylamine-30water-NPT-pos-1_05109 FINAL SINGLE POINT ENERGY -95.742368326901 Magnitude (Debye) : 1.43703 N 1.090307 -2.528458 3.900066 H 1.823124 -1.843300 3.850682 H 0.191220 -2.070073 3.963654 C 0.997404 -3.225699 2.650046 H 0.778546 -2.600272 1.808763 H 1.962528 -3.660271 2.458082 H 0.263391 -4.045755 2.670390 Methylamine-30water-NPT-pos-1_05110 FINAL SINGLE POINT ENERGY -95.741644103592 Magnitude (Debye) : 1.41052 N 1.091159 -2.524665 3.898308 H 1.841904 -1.864732 3.847422 H 0.193951 -2.071169 3.972791 C 1.002911 -3.225607 2.651802 H 0.787262 -2.590621 1.822741 H 1.961575 -3.654425 2.457039 H 0.265517 -4.048575 2.668739 Methylamine-30water-NPT-pos-1_05111 FINAL SINGLE POINT ENERGY -95.741773922802 Magnitude (Debye) : 1.37472 N 1.091591 -2.521090 3.896870 H 1.861923 -1.879255 3.841777 H 0.196220 -2.067016 3.987252 C 1.008380 -3.226469 2.653185 H 0.791789 -2.573683 1.829857 H 1.967797 -3.653638 2.453862 H 0.268979 -4.047296 2.669281 Methylamine-30water-NPT-pos-1_05112 FINAL SINGLE POINT ENERGY -95.742283620352 Magnitude (Debye) : 1.33362 N 1.091834 -2.517772 3.895799 H 1.881325 -1.886926 3.834220 H 0.198622 -2.057569 4.006265 C 1.013688 -3.228100 2.654055 H 0.792525 -2.551489 1.831255 H 1.980757 -3.657546 2.448875 H 0.273809 -4.041883 2.671695 Methylamine-30water-NPT-pos-1_05113 FINAL SINGLE POINT ENERGY -95.742275690563 Magnitude (Debye) : 1.29471 N 1.092179 -2.514630 3.895136 H 1.896987 -1.889125 3.825366 H 0.202567 -2.043674 4.028654 C 1.018899 -3.230167 2.654138 H 0.790672 -2.527889 1.830026 H 1.997470 -3.664511 2.442869 H 0.279268 -4.033322 2.675546 Methylamine-30water-NPT-pos-1_05114 FINAL SINGLE POINT ENERGY -95.741623610741 Magnitude (Debye) : 1.26666 N 1.092889 -2.511545 3.894920 H 1.905933 -1.887535 3.815915 H 0.209725 -2.026793 4.052904 C 1.024187 -3.232279 2.653171 H 0.787727 -2.507154 1.829531 H 2.013790 -3.672316 2.436855 H 0.284046 -4.023379 2.680349 Methylamine-30water-NPT-pos-1_05115 FINAL SINGLE POINT ENERGY -95.741009569382 Magnitude (Debye) : 1.25645 N 1.094146 -2.508423 3.895180 H 1.906518 -1.883389 3.806559 H 0.221320 -2.008597 4.077315 C 1.029719 -3.234063 2.651014 H 0.785039 -2.492776 1.832172 H 2.025968 -3.678924 2.431769 H 0.286687 -4.014093 2.685630 Methylamine-30water-NPT-pos-1_05116 FINAL SINGLE POINT ENERGY -95.741054015213 Magnitude (Debye) : 1.26719 N 1.096041 -2.505234 3.895928 H 1.898992 -1.877092 3.797863 H 0.237548 -1.990591 4.100233 C 1.035547 -3.235242 2.647684 H 0.783546 -2.486800 1.838865 H 2.031656 -3.682965 2.428246 H 0.286197 -4.007069 2.690956 Methylamine-30water-NPT-pos-1_05117 FINAL SINGLE POINT ENERGY -95.741628169207 Magnitude (Debye) : 1.29734 N 1.098583 -2.502022 3.897144 H 1.885500 -1.868168 3.790145 H 0.257321 -1.973844 4.120280 C 1.041545 -3.235675 2.643358 H 0.783645 -2.489554 1.848945 H 2.030357 -3.683960 2.426513 H 0.282570 -4.002895 2.695947 Methylamine-30water-NPT-pos-1_05118 FINAL SINGLE POINT ENERGY -95.741994378503 Magnitude (Debye) : 1.34107 N 1.101746 -2.498892 3.898778 H 1.869513 -1.855499 3.783421 H 0.278350 -1.958923 4.136545 C 1.047403 -3.235386 2.638367 H 0.785132 -2.499587 1.860259 H 2.023498 -3.682379 2.426374 H 0.276920 -4.001012 2.700271 Methylamine-30water-NPT-pos-1_05119 FINAL SINGLE POINT ENERGY -95.741590277711 Magnitude (Debye) : 1.38973 N 1.105520 -2.495969 3.900756 H 1.854689 -1.837974 3.777451 H 0.297628 -1.945999 4.148629 C 1.052685 -3.234528 2.633175 H 0.787222 -2.513838 1.869432 H 2.014192 -3.679548 2.427272 H 0.271101 -4.000121 2.703660 Methylamine-30water-NPT-pos-1_05120 FINAL SINGLE POINT ENERGY -95.740742931934 Magnitude (Debye) : 1.43413 N 1.109964 -2.493317 3.902987 H 1.843481 -1.815436 3.771933 H 0.312241 -1.935165 4.156527 C 1.056945 -3.233322 2.628319 H 0.788745 -2.528274 1.872530 H 2.006491 -3.677315 2.428440 H 0.267048 -3.998821 2.705942 Methylamine-30water-NPT-pos-1_05121 FINAL SINGLE POINT ENERGY -95.740368734823 Magnitude (Debye) : 1.46716 N 1.115198 -2.490871 3.905370 H 1.836279 -1.789348 3.766726 H 0.320263 -1.926840 4.160385 C 1.059846 -3.231960 2.624282 H 0.788634 -2.539205 1.866357 H 2.004015 -3.677374 2.429167 H 0.266173 -3.996153 2.707077 Methylamine-30water-NPT-pos-1_05122 FINAL SINGLE POINT ENERGY -95.740936246515 Magnitude (Debye) : 1.48572 N 1.121347 -2.488425 3.907796 H 1.831728 -1.762588 3.761951 H 0.321311 -1.922014 4.160302 C 1.061274 -3.230512 2.621332 H 0.786580 -2.544889 1.850054 H 2.008342 -3.680445 2.429080 H 0.268990 -3.991902 2.707169 Methylamine-30water-NPT-pos-1_05123 FINAL SINGLE POINT ENERGY -95.741925929556 Magnitude (Debye) : 1.49118 N 1.128447 -2.485709 3.910149 H 1.827831 -1.738482 3.757912 H 0.316466 -1.922120 4.156309 C 1.061384 -3.228894 2.619441 H 0.783359 -2.546240 1.825868 H 2.018192 -3.685839 2.428272 H 0.275013 -3.986655 2.706466 Methylamine-30water-NPT-pos-1_05124 FINAL SINGLE POINT ENERGY -95.742626687583 Magnitude (Debye) : 1.48839 N 1.136410 -2.482478 3.912299 H 1.823013 -1.719691 3.754928 H 0.307680 -1.928571 4.148505 C 1.060544 -3.226920 2.618345 H 0.780494 -2.545999 1.798320 H 2.030108 -3.691777 2.427168 H 0.282887 -3.981649 2.705336 Methylamine-30water-NPT-pos-1_05125 FINAL SINGLE POINT ENERGY -95.743002898857 Magnitude (Debye) : 1.48357 N 1.145026 -2.478597 3.914102 H 1.816705 -1.707470 3.753179 H 0.297037 -1.942245 4.137233 C 1.059231 -3.224382 2.617703 H 0.779555 -2.547173 1.772461 H 2.040041 -3.696194 2.426265 H 0.290790 -3.978405 2.704217 Methylamine-30water-NPT-pos-1_05126 FINAL SINGLE POINT ENERGY -95.743464745635 Magnitude (Debye) : 1.48191 N 1.153990 -2.474081 3.915402 H 1.809512 -1.701316 3.752587 H 0.286197 -1.963142 4.123166 C 1.057890 -3.221134 2.617225 H 0.781610 -2.551884 1.752437 H 2.044772 -3.697466 2.425899 H 0.297045 -3.978161 2.703545 Methylamine-30water-NPT-pos-1_05127 FINAL SINGLE POINT ENERGY -95.744189055125 Magnitude (Debye) : 1.48588 N 1.162951 -2.469110 3.916044 H 1.803060 -1.699009 3.752769 H 0.276103 -1.990299 4.107312 C 1.056833 -3.217147 2.616739 H 0.786988 -2.560874 1.740729 H 2.042719 -3.694840 2.426146 H 0.300753 -3.981284 2.703689 Methylamine-30water-NPT-pos-1_05128 FINAL SINGLE POINT ENERGY -95.744839997949 Magnitude (Debye) : 1.49470 N 1.171556 -2.463984 3.915897 H 1.799475 -1.697172 3.753124 H 0.266986 -2.021944 4.090937 C 1.056195 -3.212533 2.616226 H 0.795239 -2.573436 1.737875 H 2.034230 -3.688589 2.426799 H 0.302107 -3.986977 2.704902 Methylamine-30water-NPT-pos-1_05129 FINAL SINGLE POINT ENERGY -95.744867112361 Magnitude (Debye) : 1.50476 N 1.179520 -2.459038 3.914868 H 1.800438 -1.692488 3.753077 H 0.258605 -2.055815 4.075455 C 1.055940 -3.207542 2.615828 H 0.805188 -2.587503 1.742429 H 2.021529 -3.679999 2.427401 H 0.302204 -3.993485 2.707329 Methylamine-30water-NPT-pos-1_05130 FINAL SINGLE POINT ENERGY -95.743963824793 Magnitude (Debye) : 1.51089 N 1.186694 -2.454517 3.912909 H 1.806076 -1.683217 3.752375 H 0.250674 -2.089536 4.062279 C 1.055934 -3.202513 2.615831 H 0.815088 -2.599924 1.751158 H 2.008292 -3.671151 2.427323 H 0.302491 -3.998697 2.711033 Methylamine-30water-NPT-pos-1_05131 FINAL SINGLE POINT ENERGY -95.742451109179 Magnitude (Debye) : 1.50811 N 1.193079 -2.450491 3.910005 H 1.814498 -1.669998 3.751223 H 0.243281 -2.120946 4.052675 C 1.056037 -3.197800 2.616591 H 0.822948 -2.607079 1.759781 H 1.998667 -3.664389 2.425902 H 0.304168 -4.000787 2.716036 Methylamine-30water-NPT-pos-1_05132 FINAL SINGLE POINT ENERGY -95.741223540543 Magnitude (Debye) : 1.49334 N 1.198763 -2.446878 3.906182 H 1.822464 -1.655271 3.750116 H 0.237091 -2.148311 4.047648 C 1.056200 -3.193689 2.618386 H 0.827087 -2.606028 1.764512 H 1.995752 -3.661489 2.422651 H 0.307789 -3.998694 2.722324 Methylamine-30water-NPT-pos-1_05133 FINAL SINGLE POINT ENERGY -95.740903681489 Magnitude (Debye) : 1.46646 N 1.203846 -2.443528 3.901505 H 1.826686 -1.641857 3.749529 H 0.233205 -2.170384 4.047877 C 1.056535 -3.190318 2.621239 H 0.826740 -2.595828 1.763940 H 2.000198 -3.662888 2.417472 H 0.313096 -3.992336 2.729857 Methylamine-30water-NPT-pos-1_05134 FINAL SINGLE POINT ENERGY -95.741207336982 Magnitude (Debye) : 1.43061 N 1.208380 -2.440316 3.896076 H 1.824951 -1.631691 3.749671 H 0.232765 -2.186395 4.053705 C 1.057312 -3.187633 2.624854 H 0.822298 -2.578087 1.759810 H 2.009929 -3.667496 2.410725 H 0.319052 -3.982617 2.738568 Methylamine-30water-NPT-pos-1_05135 FINAL SINGLE POINT ENERGY -95.741527300502 Magnitude (Debye) : 1.39149 N 1.212362 -2.437186 3.890037 H 1.816680 -1.625120 3.750387 H 0.236517 -2.196011 4.065148 C 1.058864 -3.185424 2.628719 H 0.814995 -2.556240 1.755950 H 2.021204 -3.673248 2.403085 H 0.324087 -3.971181 2.748353 Methylamine-30water-NPT-pos-1_05136 FINAL SINGLE POINT ENERGY -95.741741994040 Magnitude (Debye) : 1.35577 N 1.215747 -2.434178 3.883562 H 1.803009 -1.620738 3.751155 H 0.244519 -2.199311 4.081919 C 1.061471 -3.183408 2.632287 H 0.806336 -2.534182 1.756342 H 2.030167 -3.677945 2.395309 H 0.326554 -3.959918 2.759050 Methylamine-30water-NPT-pos-1_05137 FINAL SINGLE POINT ENERGY -95.742144813452 Magnitude (Debye) : 1.32902 N 1.218482 -2.431413 3.876861 H 1.786412 -1.615749 3.751195 H 0.256095 -2.196772 4.103469 C 1.065252 -3.181336 2.635129 H 0.797642 -2.515193 1.763709 H 2.034035 -3.679917 2.388024 H 0.325351 -3.950295 2.770386 Methylamine-30water-NPT-pos-1_05138 FINAL SINGLE POINT ENERGY -95.742949997795 Magnitude (Debye) : 1.31427 N 1.220547 -2.429028 3.870178 H 1.769822 -1.607035 3.749666 H 0.270050 -2.189258 4.129026 C 1.070098 -3.179069 2.637002 H 0.789800 -2.501369 1.778921 H 2.031690 -3.678391 2.381594 H 0.320459 -3.942809 2.781924 Methylamine-30water-NPT-pos-1_05139 FINAL SINGLE POINT ENERGY -95.743867617924 Magnitude (Debye) : 1.31148 N 1.222017 -2.427067 3.863785 H 1.755405 -1.592793 3.745935 H 0.285088 -2.178003 4.157596 C 1.075669 -3.176606 2.637873 H 0.783146 -2.493410 1.800916 H 2.023870 -3.673620 2.376043 H 0.313055 -3.936896 2.793065 Methylamine-30water-NPT-pos-1_05140 FINAL SINGLE POINT ENERGY -95.744089318755 Magnitude (Debye) : 1.31757 N 1.223077 -2.425385 3.857966 H 1.743705 -1.573815 3.739740 H 0.300256 -2.164567 4.187913 C 1.081446 -3.174056 2.637911 H 0.777418 -2.490566 1.826864 H 2.013047 -3.666832 2.371020 H 0.305121 -3.931368 2.803120 Methylamine-30water-NPT-pos-1_05141 FINAL SINGLE POINT ENERGY -95.743060782610 Magnitude (Debye) : 1.32717 N 1.223985 -2.423652 3.852997 H 1.733819 -1.553288 3.731173 H 0.315167 -2.150748 4.218429 C 1.086837 -3.171584 2.637431 H 0.771794 -2.490770 1.852559 H 2.002904 -3.659946 2.365858 H 0.298771 -3.925056 2.811435 Methylamine-30water-NPT-pos-1_05142 FINAL SINGLE POINT ENERGY -95.741304533805 Magnitude (Debye) : 1.33459 N 1.224998 -2.421459 3.849128 H 1.724352 -1.535249 3.720519 H 0.329885 -2.138424 4.247423 C 1.091312 -3.169362 2.636809 H 0.765118 -2.491165 1.873252 H 1.997246 -3.654959 2.359809 H 0.295636 -3.917346 2.817520 Methylamine-30water-NPT-pos-1_05143 FINAL SINGLE POINT ENERGY -95.740043967534 Magnitude (Debye) : 1.33589 N 1.226329 -2.418456 3.846550 H 1.714326 -1.522886 3.708101 H 0.344549 -2.129311 4.273272 C 1.094531 -3.167520 2.636345 H 0.756419 -2.489187 1.885001 H 1.998465 -3.653080 2.352432 H 0.296478 -3.908449 2.821126 Methylamine-30water-NPT-pos-1_05144 FINAL SINGLE POINT ENERGY -95.739882893005 Magnitude (Debye) : 1.32995 N 1.228126 -2.414442 3.845361 H 1.703660 -1.517494 3.694183 H 0.358951 -2.124719 4.294776 C 1.096407 -3.166083 2.636125 H 0.745582 -2.483858 1.886130 H 2.006375 -3.654063 2.343945 H 0.301041 -3.899418 2.822280 Methylamine-30water-NPT-pos-1_05145 FINAL SINGLE POINT ENERGY -95.740292161239 Magnitude (Debye) : 1.31834 N 1.230479 -2.409415 3.845544 H 1.693232 -1.518134 3.678922 H 0.372296 -2.125354 4.311404 C 1.097078 -3.164936 2.635990 H 0.733669 -2.476366 1.877814 H 2.018312 -3.656274 2.335232 H 0.308140 -3.891969 2.821264 Methylamine-30water-NPT-pos-1_05146 FINAL SINGLE POINT ENERGY -95.740551424198 Magnitude (Debye) : 1.30460 N 1.233426 -2.403567 3.846970 H 1.684654 -1.521900 3.662345 H 0.383232 -2.131240 4.323361 C 1.096804 -3.163843 2.635621 H 0.722576 -2.469399 1.863335 H 2.030419 -3.657440 2.327502 H 0.316008 -3.888090 2.818544 Methylamine-30water-NPT-pos-1_05147 FINAL SINGLE POINT ENERGY -95.740702247974 Magnitude (Debye) : 1.29343 N 1.236967 -2.397230 3.849428 H 1.679705 -1.524876 3.644429 H 0.390199 -2.141782 4.331394 C 1.095852 -3.162543 2.634704 H 0.714286 -2.465867 1.846654 H 2.039147 -3.655533 2.321855 H 0.322911 -3.889464 2.814653 Methylamine-30water-NPT-pos-1_05148 FINAL SINGLE POINT ENERGY -95.741282010794 Magnitude (Debye) : 1.28935 N 1.241086 -2.390750 3.852668 H 1.679477 -1.523785 3.625367 H 0.392029 -2.155959 4.336397 C 1.094415 -3.160848 2.633053 H 0.710240 -2.467887 1.831232 H 2.042257 -3.649352 2.318992 H 0.327867 -3.896823 2.810049 Methylamine-30water-NPT-pos-1_05149 FINAL SINGLE POINT ENERGY -95.742388566305 Magnitude (Debye) : 1.29532 N 1.245761 -2.384358 3.856423 H 1.683607 -1.517592 3.605935 H 0.388585 -2.172558 4.338939 C 1.092550 -3.158709 2.630658 H 0.711003 -2.476290 1.819361 H 2.039270 -3.638756 2.319069 H 0.331080 -3.909536 2.805021 Methylamine-30water-NPT-pos-1_05150 FINAL SINGLE POINT ENERGY -95.743362810598 Magnitude (Debye) : 1.31185 N 1.250947 -2.378113 3.860420 H 1.690192 -1.507861 3.587626 H 0.381074 -2.190339 4.339011 C 1.090190 -3.156205 2.627694 H 0.716167 -2.490488 1.811872 H 2.031530 -3.624660 2.321677 H 0.333808 -3.925720 2.799702 Methylamine-30water-NPT-pos-1_05151 FINAL SINGLE POINT ENERGY -95.743496245016 Magnitude (Debye) : 1.33670 N 1.256545 -2.371968 3.864386 H 1.696533 -1.497563 3.572330 H 0.371778 -2.208074 4.336145 C 1.087198 -3.153510 2.624487 H 0.724397 -2.508527 1.808038 H 2.021964 -3.608846 2.325920 H 0.337748 -3.942820 2.794173 Methylamine-30water-NPT-pos-1_05152 FINAL SINGLE POINT ENERGY -95.742782431309 Magnitude (Debye) : 1.36545 N 1.262394 -2.365882 3.868077 H 1.700149 -1.489402 3.561751 H 0.363315 -2.224530 4.329854 C 1.083461 -3.150845 2.621471 H 0.733621 -2.527344 1.805718 H 2.014377 -3.593547 2.330648 H 0.344333 -3.958351 2.788581 Methylamine-30water-NPT-pos-1_05153 FINAL SINGLE POINT ENERGY -95.741920584806 Magnitude (Debye) : 1.39302 N 1.268296 -2.359901 3.871288 H 1.699514 -1.484647 3.556897 H 0.357809 -2.238497 4.320075 C 1.078999 -3.148438 2.619094 H 0.741456 -2.543383 1.801945 H 2.012182 -3.580763 2.334826 H 0.354262 -3.970490 2.783219 Methylamine-30water-NPT-pos-1_05154 FINAL SINGLE POINT ENERGY -95.741583173363 Magnitude (Debye) : 1.41548 N 1.274047 -2.354183 3.873854 H 1.694376 -1.482676 3.557808 H 0.356294 -2.248870 4.307432 C 1.074033 -3.146466 2.617683 H 0.745886 -2.553652 1.794148 H 2.016916 -3.571521 2.337920 H 0.367281 -3.978422 2.778534 Methylamine-30water-NPT-pos-1_05155 FINAL SINGLE POINT ENERGY -95.741674676634 Magnitude (Debye) : 1.43114 N 1.279471 -2.348989 3.875648 H 1.685717 -1.481108 3.563550 H 0.358469 -2.254764 4.293265 C 1.068992 -3.144975 2.617306 H 0.745956 -2.556854 1.781639 H 2.027456 -3.565528 2.340031 H 0.382209 -3.982453 2.775102 Methylamine-30water-NPT-pos-1_05156 FINAL SINGLE POINT ENERGY -95.741595466673 Magnitude (Debye) : 1.44056 N 1.284448 -2.344626 3.876582 H 1.675353 -1.476569 3.572507 H 0.362840 -2.255624 4.279435 C 1.064415 -3.143826 2.617745 H 0.742007 -2.553832 1.766315 H 2.040579 -3.561494 2.341675 H 0.397130 -3.983892 2.773562 Methylamine-30water-NPT-pos-1_05157 FINAL SINGLE POINT ENERGY -95.741222760966 Magnitude (Debye) : 1.44581 N 1.288934 -2.341357 3.876604 H 1.665152 -1.466163 3.582979 H 0.367304 -2.251292 4.267949 C 1.060835 -3.142745 2.618612 H 0.735273 -2.546950 1.751899 H 2.052386 -3.557829 2.343412 H 0.409838 -3.984628 2.774528 Methylamine-30water-NPT-pos-1_05158 FINAL SINGLE POINT ENERGY -95.741045325021 Magnitude (Debye) : 1.44966 N 1.292953 -2.339274 3.875688 H 1.656192 -1.449199 3.593828 H 0.370092 -2.242035 4.260453 C 1.058655 -3.141433 2.619518 H 0.727218 -2.538978 1.742389 H 2.059640 -3.553261 2.345560 H 0.418467 -3.986374 2.778447 Methylamine-30water-NPT-pos-1_05159 FINAL SINGLE POINT ENERGY -95.741402842331 Magnitude (Debye) : 1.45472 N 1.296541 -2.338228 3.873839 H 1.648435 -1.427949 3.604704 H 0.370702 -2.228541 4.257751 C 1.058072 -3.139678 2.620199 H 0.719010 -2.532181 1.740763 H 2.060571 -3.547164 2.348058 H 0.422147 -3.989804 2.785453 Methylamine-30water-NPT-pos-1_05160 FINAL SINGLE POINT ENERGY -95.742109625881 Magnitude (Debye) : 1.46266 N 1.299680 -2.337880 3.871109 H 1.641161 -1.406714 3.615680 H 0.370232 -2.211915 4.259618 C 1.059032 -3.137423 2.620574 H 0.711257 -2.527840 1.748309 H 2.055193 -3.539664 2.350439 H 0.421294 -3.994104 2.795289 Methylamine-30water-NPT-pos-1_05161 FINAL SINGLE POINT ENERGY -95.742729688349 Magnitude (Debye) : 1.47358 N 1.302278 -2.337829 3.867626 H 1.633704 -1.389976 3.626705 H 0.370832 -2.193632 4.265012 C 1.061261 -3.134750 2.620754 H 0.703918 -2.526077 1.764431 H 2.045304 -3.531613 2.351874 H 0.417373 -3.997290 2.807348 Methylamine-30water-NPT-pos-1_05162 FINAL SINGLE POINT ENERGY -95.743008551654 Magnitude (Debye) : 1.48556 N 1.304211 -2.337729 3.863581 H 1.625970 -1.380838 3.637277 H 0.374665 -2.175391 4.272520 C 1.064341 -3.131829 2.621017 H 0.696301 -2.525869 1.786747 H 2.034139 -3.524424 2.351279 H 0.412286 -3.997058 2.820836 Methylamine-30water-NPT-pos-1_05163 FINAL SINGLE POINT ENERGY -95.743019756101 Magnitude (Debye) : 1.49484 N 1.305382 -2.337367 3.859198 H 1.618622 -1.380189 3.646387 H 0.382960 -2.158899 4.280830 C 1.067832 -3.128859 2.621739 H 0.687193 -2.525270 1.811512 H 2.025493 -3.519697 2.347529 H 0.407760 -3.991661 2.834954 Methylamine-30water-NPT-pos-1_05164 FINAL SINGLE POINT ENERGY -95.743086500062 Magnitude (Debye) : 1.49675 N 1.305766 -2.336694 3.854698 H 1.613056 -1.386492 3.652654 H 0.395511 -2.145636 4.289072 C 1.071388 -3.126012 2.623276 H 0.675221 -2.522002 1.834531 H 2.022304 -3.518625 2.339818 H 0.404921 -3.980469 2.849040 Methylamine-30water-NPT-pos-1_05165 FINAL SINGLE POINT ENERGY -95.743371606056 Magnitude (Debye) : 1.48726 N 1.305436 -2.335817 3.850268 H 1.611167 -1.396194 3.654570 H 0.410646 -2.136650 4.297008 C 1.074852 -3.123390 2.625822 H 0.659514 -2.514454 1.852544 H 2.025261 -3.521386 2.328029 H 0.404085 -3.964194 2.862669 Methylamine-30water-NPT-pos-1_05166 FINAL SINGLE POINT ENERGY -95.743651253284 Magnitude (Debye) : 1.46444 N 1.304572 -2.334931 3.846056 H 1.614850 -1.404947 3.650877 H 0.425666 -2.132435 4.305000 C 1.078239 -3.120978 2.629293 H 0.640392 -2.502648 1.864445 H 2.032414 -3.526953 2.312908 H 0.404726 -3.944807 2.875686 Methylamine-30water-NPT-pos-1_05167 FINAL SINGLE POINT ENERGY -95.743600598671 Magnitude (Debye) : 1.42943 N 1.303458 -2.334190 3.842168 H 1.625238 -1.409597 3.641039 H 0.437701 -2.132921 4.313701 C 1.081642 -3.118641 2.633351 H 0.619542 -2.488412 1.871431 H 2.040125 -3.533490 2.295873 H 0.405645 -3.925166 2.888162 Methylamine-30water-NPT-pos-1_05168 FINAL SINGLE POINT ENERGY -95.743112144170 Magnitude (Debye) : 1.38654 N 1.302437 -2.333565 3.838675 H 1.641991 -1.409892 3.625604 H 0.444799 -2.137603 4.323512 C 1.085119 -3.116177 2.637520 H 0.599479 -2.474602 1.876011 H 2.044604 -3.539014 2.278596 H 0.405410 -3.908308 2.900252 Methylamine-30water-NPT-pos-1_05169 FINAL SINGLE POINT ENERGY -95.742311695204 Magnitude (Debye) : 1.34221 N 1.301846 -2.332824 3.835635 H 1.663191 -1.408478 3.606222 H 0.446759 -2.145757 4.334063 C 1.088614 -3.113426 2.641349 H 0.582705 -2.464003 1.880733 H 2.043124 -3.541969 2.262594 H 0.403017 -3.896551 2.911963 Methylamine-30water-NPT-pos-1_05170 FINAL SINGLE POINT ENERGY -95.741465721045 Magnitude (Debye) : 1.30321 N 1.301948 -2.331649 3.833116 H 1.685978 -1.409169 3.585226 H 0.445159 -2.156579 4.344113 C 1.091916 -3.110361 2.644522 H 0.571039 -2.458563 1.887341 H 2.034660 -3.541553 2.248921 H 0.398485 -3.890776 2.922960 Methylamine-30water-NPT-pos-1_05171 FINAL SINGLE POINT ENERGY -95.740792806773 Magnitude (Debye) : 1.27489 N 1.302907 -2.329787 3.831211 H 1.707486 -1.414955 3.565036 H 0.442561 -2.169181 4.351957 C 1.094671 -3.107111 2.646917 H 0.565275 -2.459034 1.896430 H 2.020081 -3.537868 2.237993 H 0.392985 -3.890305 2.932541 Methylamine-30water-NPT-pos-1_05172 FINAL SINGLE POINT ENERGY -95.740282704087 Magnitude (Debye) : 1.25979 N 1.304801 -2.327140 3.830014 H 1.725591 -1.426819 3.547641 H 0.441402 -2.182509 4.356066 C 1.096449 -3.103912 2.648608 H 0.565056 -2.464887 1.907382 H 2.002013 -3.531896 2.229502 H 0.388400 -3.893406 2.939834 Methylamine-30water-NPT-pos-1_05173 FINAL SINGLE POINT ENERGY -95.739769282102 Magnitude (Debye) : 1.25709 N 1.307640 -2.323800 3.829586 H 1.739334 -1.443375 3.534263 H 0.443123 -2.195311 4.355631 C 1.096840 -3.101037 2.649820 H 0.568908 -2.474371 1.918445 H 1.984322 -3.525284 2.222523 H 0.386599 -3.898081 2.944089 Methylamine-30water-NPT-pos-1_05174 FINAL SINGLE POINT ENERGY -95.739197569122 Magnitude (Debye) : 1.26321 N 1.311389 -2.320037 3.829941 H 1.749054 -1.461087 3.525188 H 0.447739 -2.206192 4.350824 C 1.095577 -3.098751 2.650859 H 0.574468 -2.484798 1.927021 H 1.971072 -3.519855 2.215903 H 0.388835 -3.902734 2.944918 Methylamine-30water-NPT-pos-1_05175 FINAL SINGLE POINT ENERGY -95.738885219490 Magnitude (Debye) : 1.27363 N 1.315989 -2.316245 3.831054 H 1.756160 -1.475077 3.519853 H 0.453872 -2.213741 4.342777 C 1.092642 -3.097282 2.652007 H 0.579061 -2.493187 1.930328 H 1.965066 -3.516878 2.208912 H 0.395404 -3.906582 2.942422 Methylamine-30water-NPT-pos-1_05176 FINAL SINGLE POINT ENERGY -95.739292971726 Magnitude (Debye) : 1.28490 N 1.321382 -2.312831 3.832849 H 1.762389 -1.480735 3.517280 H 0.459255 -2.216694 4.333243 C 1.088295 -3.096786 2.653396 H 0.580616 -2.497290 1.926484 H 1.966683 -3.516480 2.201808 H 0.405555 -3.909813 2.937206 Methylamine-30water-NPT-pos-1_05177 FINAL SINGLE POINT ENERGY -95.740399378523 Magnitude (Debye) : 1.29576 N 1.327527 -2.310057 3.835184 H 1.768658 -1.475771 3.516807 H 0.461700 -2.214081 4.323950 C 1.082993 -3.097259 2.654919 H 0.578507 -2.496555 1.915573 H 1.973840 -3.517613 2.195846 H 0.417628 -3.913497 2.930284 Methylamine-30water-NPT-pos-1_05178 FINAL SINGLE POINT ENERGY -95.741554773026 Magnitude (Debye) : 1.30728 N 1.334377 -2.307938 3.837858 H 1.774331 -1.461431 3.518582 H 0.460247 -2.205351 4.315891 C 1.077248 -3.098501 2.656263 H 0.573682 -2.492322 1.899881 H 1.983087 -3.518617 2.192704 H 0.429432 -3.919226 2.922876 Methylamine-30water-NPT-pos-1_05179 FINAL SINGLE POINT ENERGY -95.742247120548 Magnitude (Debye) : 1.32218 N 1.341807 -2.306277 3.840662 H 1.777606 -1.441785 3.523352 H 0.455828 -2.190482 4.308981 C 1.071509 -3.100186 2.657051 H 0.567990 -2.487092 1.883043 H 1.990991 -3.517929 2.193793 H 0.438871 -3.928443 2.916131 Methylamine-30water-NPT-pos-1_05180 FINAL SINGLE POINT ENERGY -95.742634405400 Magnitude (Debye) : 1.34384 N 1.349579 -2.304797 3.843446 H 1.776635 -1.421778 3.531774 H 0.450941 -2.170046 4.302323 C 1.066089 -3.101995 2.657003 H 0.563277 -2.483480 1.868784 H 1.995123 -3.514572 2.199803 H 0.444650 -3.941615 2.910844 Methylamine-30water-NPT-pos-1_05181 FINAL SINGLE POINT ENERGY -95.743158504231 Magnitude (Debye) : 1.37501 N 1.357361 -2.303251 3.846130 H 1.770499 -1.405446 3.543854 H 0.448537 -2.145154 4.294859 C 1.061129 -3.103726 2.656024 H 0.560786 -2.483427 1.859949 H 1.994545 -3.508359 2.210521 H 0.446689 -3.957687 2.907299 Methylamine-30water-NPT-pos-1_05182 FINAL SINGLE POINT ENERGY -95.743859479167 Magnitude (Debye) : 1.41650 N 1.364782 -2.301491 3.848677 H 1.759639 -1.394908 3.558734 H 0.450844 -2.117299 4.285967 C 1.056614 -3.105306 2.654220 H 0.560907 -2.487801 1.858009 H 1.989927 -3.499908 2.224845 H 0.445971 -3.974248 2.905331 Methylamine-30water-NPT-pos-1_05183 FINAL SINGLE POINT ENERGY -95.744253318921 Magnitude (Debye) : 1.46611 N 1.371497 -2.299496 3.851078 H 1.745878 -1.390029 3.574746 H 0.458600 -2.088144 4.275789 C 1.052426 -3.106764 2.651875 H 0.563118 -2.496240 1.862849 H 1.983399 -3.490516 2.240953 H 0.443974 -3.988328 2.904558 Methylamine-30water-NPT-pos-1_05184 FINAL SINGLE POINT ENERGY -95.743796481882 Magnitude (Debye) : 1.51833 N 1.377235 -2.297381 3.853338 H 1.732139 -1.388634 3.589644 H 0.470800 -2.059288 4.265277 C 1.048437 -3.108184 2.649416 H 0.566039 -2.507160 1.872750 H 1.978011 -3.481891 2.256644 H 0.442050 -3.997361 2.904634 Methylamine-30water-NPT-pos-1_05185 FINAL SINGLE POINT ENERGY -95.742552093437 Magnitude (Debye) : 1.56549 N 1.381829 -2.295350 3.855466 H 1.721824 -1.387432 3.601043 H 0.484955 -2.032069 4.256004 C 1.044608 -3.109679 2.647346 H 0.567632 -2.517972 1.884631 H 1.976698 -3.475671 2.269871 H 0.441015 -3.999887 2.905425 Methylamine-30water-NPT-pos-1_05186 FINAL SINGLE POINT ENERGY -95.741354102887 Magnitude (Debye) : 1.60000 N 1.385229 -2.293587 3.857442 H 1.717897 -1.383704 3.607026 H 0.497881 -2.007465 4.249729 C 1.041073 -3.111360 2.646133 H 0.565710 -2.525700 1.894809 H 1.980950 -3.472859 2.279297 H 0.440954 -3.995889 2.907090 Methylamine-30water-NPT-pos-1_05187 FINAL SINGLE POINT ENERGY -95.740927251228 Magnitude (Debye) : 1.61668 N 1.387470 -2.292117 3.859196 H 1.721995 -1.377079 3.606672 H 0.506915 -1.986149 4.247803 C 1.038130 -3.113249 2.646066 H 0.558801 -2.528070 1.900375 H 1.989953 -3.473468 2.284577 H 0.441203 -3.986788 2.910066 Methylamine-30water-NPT-pos-1_05188 FINAL SINGLE POINT ENERGY -95.741164076502 Magnitude (Debye) : 1.61388 N 1.388616 -2.290757 3.860625 H 1.734060 -1.370020 3.600244 H 0.511030 -1.968701 4.250665 C 1.036133 -3.115210 2.647163 H 0.547004 -2.524629 1.900592 H 2.000869 -3.476641 2.286219 H 0.440499 -3.975123 2.914989 Methylamine-30water-NPT-pos-1_05189 FINAL SINGLE POINT ENERGY -95.741505179533 Magnitude (Debye) : 1.59342 N 1.388718 -2.289204 3.861631 H 1.752674 -1.366588 3.588922 H 0.511173 -1.955743 4.257710 C 1.035349 -3.116947 2.649201 H 0.532138 -2.517011 1.897214 H 2.010036 -3.481130 2.285162 H 0.437370 -3.963843 2.922504 Methylamine-30water-NPT-pos-1_05190 FINAL SINGLE POINT ENERGY -95.741827559270 Magnitude (Debye) : 1.55984 N 1.387812 -2.287176 3.862150 H 1.775731 -1.370565 3.574306 H 0.509619 -1.947830 4.267569 C 1.035862 -3.118123 2.651854 H 0.517003 -2.508114 1.893450 H 2.014270 -3.485786 2.282372 H 0.430770 -3.955277 2.932966 Methylamine-30water-NPT-pos-1_05191 FINAL SINGLE POINT ENERGY -95.742444443191 Magnitude (Debye) : 1.51919 N 1.385950 -2.284520 3.862142 H 1.801085 -1.384076 3.557978 H 0.508856 -1.945156 4.278608 C 1.037530 -3.118502 2.654855 H 0.504352 -2.500884 1.892479 H 2.011712 -3.489874 2.278583 H 0.420705 -3.950200 2.946155 Methylamine-30water-NPT-pos-1_05192 FINAL SINGLE POINT ENERGY -95.743389233893 Magnitude (Debye) : 1.47730 N 1.383221 -2.281265 3.861581 H 1.827027 -1.406987 3.541199 H 0.510610 -1.947282 4.289401 C 1.039997 -3.118019 2.658077 H 0.496148 -2.497448 1.896444 H 2.002204 -3.493219 2.274151 H 0.408435 -3.947615 2.961193 Methylamine-30water-NPT-pos-1_05193 FINAL SINGLE POINT ENERGY -95.744173689692 Magnitude (Debye) : 1.43809 N 1.379772 -2.277622 3.860457 H 1.852616 -1.436914 3.524754 H 0.515311 -1.953044 4.299053 C 1.042764 -3.116770 2.661560 H 0.493229 -2.498718 1.906026 H 1.987283 -3.496225 2.269022 H 0.396067 -3.945427 2.976764 Methylamine-30water-NPT-pos-1_05194 FINAL SINGLE POINT ENERGY -95.744199014456 Magnitude (Debye) : 1.40261 N 1.375800 -2.273951 3.858777 H 1.877778 -1.469804 3.508944 H 0.522016 -1.960635 4.307346 C 1.045294 -3.114948 2.665478 H 0.495213 -2.504287 1.920373 H 1.969831 -3.499782 2.262796 H 0.385805 -3.941482 2.991505 Methylamine-30water-NPT-pos-1_05195 FINAL SINGLE POINT ENERGY -95.743311766130 Magnitude (Debye) : 1.36924 N 1.371552 -2.270652 3.856566 H 1.902990 -1.501095 3.493832 H 0.528781 -1.967870 4.314646 C 1.047138 -3.112801 2.670088 H 0.500556 -2.512501 1.937210 H 1.953273 -3.504987 2.254975 H 0.379285 -3.934407 3.004363 Methylamine-30water-NPT-pos-1_05196 FINAL SINGLE POINT ENERGY -95.741934763751 Magnitude (Debye) : 1.33508 N 1.367311 -2.268037 3.853848 H 1.928511 -1.527203 3.479712 H 0.533472 -1.972600 4.321529 C 1.048045 -3.110597 2.675631 H 0.506821 -2.520763 1.953204 H 1.940395 -3.512661 2.245377 H 0.377163 -3.924026 3.014807 Methylamine-30water-NPT-pos-1_05197 FINAL SINGLE POINT ENERGY -95.740614625745 Magnitude (Debye) : 1.29756 N 1.363378 -2.266226 3.850648 H 1.953571 -1.546588 3.467541 H 0.534809 -1.973167 4.328230 C 1.048018 -3.108592 2.682232 H 0.511337 -2.526243 1.964779 H 1.932289 -3.522864 2.234579 H 0.378970 -3.911442 3.022913 Methylamine-30water-NPT-pos-1_05198 FINAL SINGLE POINT ENERGY -95.739620648832 Magnitude (Debye) : 1.25583 N 1.360026 -2.265149 3.847044 H 1.976240 -1.559662 3.458901 H 0.533087 -1.968743 4.334215 C 1.047258 -3.106974 2.689795 H 0.512208 -2.526987 1.969411 H 1.928101 -3.534714 2.224042 H 0.383178 -3.898852 3.029321 Methylamine-30water-NPT-pos-1_05199 FINAL SINGLE POINT ENERGY -95.738938010774 Magnitude (Debye) : 1.21162 N 1.357452 -2.264618 3.843196 H 1.994139 -1.567806 3.455433 H 0.530057 -1.959373 4.338198 C 1.046020 -3.105797 2.697960 H 0.509180 -2.522881 1.966797 H 1.925711 -3.546657 2.215766 H 0.387546 -3.889041 3.035032 Methylamine-30water-NPT-pos-1_05200 FINAL SINGLE POINT ENERGY -95.738622326467 Magnitude (Debye) : 1.16962 N 1.355749 -2.264419 3.839338 H 2.005408 -1.572320 3.458181 H 0.528060 -1.945742 4.338611 C 1.044461 -3.104979 2.706171 H 0.503662 -2.515710 1.958977 H 1.922823 -3.556999 2.211697 H 0.389792 -3.884524 3.041039 Methylamine-30water-NPT-pos-1_05201 FINAL SINGLE POINT ENERGY -95.738901067756 Magnitude (Debye) : 1.13695 N 1.354922 -2.264368 3.835733 H 2.009396 -1.573804 3.467193 H 0.528993 -1.928828 4.334226 C 1.042576 -3.104392 2.713830 H 0.497885 -2.508283 1.949322 H 1.917820 -3.564394 2.213205 H 0.388458 -3.886529 3.047886 Methylamine-30water-NPT-pos-1_05202 FINAL SINGLE POINT ENERGY -95.739824526199 Magnitude (Debye) : 1.12120 N 1.354908 -2.264351 3.832633 H 2.006904 -1.571974 3.481446 H 0.533609 -1.909608 4.324602 C 1.040194 -3.103978 2.720458 H 0.493920 -2.503334 1.941212 H 1.910225 -3.568184 2.220789 H 0.383510 -3.894365 3.055416 Methylamine-30water-NPT-pos-1_05203 FINAL SINGLE POINT ENERGY -95.741102747645 Magnitude (Debye) : 1.12775 N 1.355615 -2.264338 3.830262 H 1.999984 -1.565869 3.499056 H 0.541275 -1.888878 4.310260 C 1.037031 -3.103784 2.725789 H 0.493064 -2.502801 1.937120 H 1.900822 -3.568546 2.233984 H 0.376243 -3.905639 3.062885 Methylamine-30water-NPT-pos-1_05204 FINAL SINGLE POINT ENERGY -95.742349801144 Magnitude (Debye) : 1.15746 N 1.356962 -2.264354 3.828793 H 1.991261 -1.554434 3.517708 H 0.550163 -1.867187 4.292552 C 1.032785 -3.103922 2.729778 H 0.495626 -2.507506 1.938176 H 1.891516 -3.566468 2.251460 H 0.368586 -3.917189 3.069352 Methylamine-30water-NPT-pos-1_05205 FINAL SINGLE POINT ENERGY -95.743349816791 Magnitude (Debye) : 1.20602 N 1.358908 -2.264401 3.828325 H 1.982927 -1.537430 3.535216 H 0.557848 -1.844931 4.273256 C 1.027232 -3.104510 2.732560 H 0.500911 -2.517059 1.944001 H 1.884863 -3.563508 2.271319 H 0.362298 -3.926128 3.074080 Methylamine-30water-NPT-pos-1_05206 FINAL SINGLE POINT ENERGY -95.743998475113 Magnitude (Debye) : 1.26505 N 1.361455 -2.264383 3.828892 H 1.975915 -1.516215 3.549962 H 0.562220 -1.822620 4.254013 C 1.020335 -3.105648 2.734395 H 0.507325 -2.529905 1.952710 H 1.883231 -3.561310 2.291620 H 0.358427 -3.930583 3.076794 Methylamine-30water-NPT-pos-1_05207 FINAL SINGLE POINT ENERGY -95.744166755303 Magnitude (Debye) : 1.32479 N 1.364592 -2.264087 3.830489 H 1.969861 -1.493728 3.560984 H 0.562343 -1.801226 4.235881 C 1.012324 -3.107435 2.735610 H 0.512643 -2.543563 1.961165 H 1.887737 -3.560999 2.310963 H 0.357060 -3.930069 3.077777 Methylamine-30water-NPT-pos-1_05208 FINAL SINGLE POINT ENERGY -95.743868518151 Magnitude (Debye) : 1.37726 N 1.368234 -2.263228 3.833096 H 1.963792 -1.473595 3.567768 H 0.558754 -1.782302 4.219255 C 1.003701 -3.109955 2.736515 H 0.514566 -2.555214 1.965732 H 1.897531 -3.562763 2.328803 H 0.357302 -3.925538 3.077851 Methylamine-30water-NPT-pos-1_05209 FINAL SINGLE POINT ENERGY -95.743398545420 Magnitude (Debye) : 1.41808 N 1.372189 -2.261541 3.836656 H 1.956954 -1.458944 3.569981 H 0.553040 -1.767692 4.204145 C 0.995134 -3.113201 2.737315 H 0.511590 -2.562703 1.963644 H 1.909947 -3.565919 2.345268 H 0.357446 -3.919130 3.078237 Methylamine-30water-NPT-pos-1_05210 FINAL SINGLE POINT ENERGY -95.743089868188 Magnitude (Debye) : 1.44648 N 1.376179 -2.258864 3.841042 H 1.949312 -1.451534 3.567313 H 0.547027 -1.759006 4.190595 C 0.987261 -3.116991 2.738032 H 0.503784 -2.565521 1.954410 H 1.921456 -3.569370 2.360680 H 0.355396 -3.913534 3.080267 Methylamine-30water-NPT-pos-1_05211 FINAL SINGLE POINT ENERGY -95.743043828278 Magnitude (Debye) : 1.46436 N 1.379891 -2.255195 3.846053 H 1.941670 -1.451391 3.559419 H 0.542054 -1.757125 4.178968 C 0.980522 -3.120992 2.738535 H 0.492850 -2.565020 1.940199 H 1.928795 -3.572156 2.375155 H 0.349388 -3.911002 3.084968 Methylamine-30water-NPT-pos-1_05212 FINAL SINGLE POINT ENERGY -95.743163265213 Magnitude (Debye) : 1.47545 N 1.383039 -2.250704 3.851440 H 1.935453 -1.456946 3.545951 H 0.538570 -1.761926 4.170025 C 0.975080 -3.124862 2.738666 H 0.481365 -2.563646 1.924824 H 1.929808 -3.573816 2.388424 H 0.338786 -3.912321 3.092632 Methylamine-30water-NPT-pos-1_05213 FINAL SINGLE POINT ENERGY -95.743281778588 Magnitude (Debye) : 1.48430 N 1.385422 -2.245696 3.856929 H 1.932199 -1.465681 3.526686 H 0.536069 -1.772261 4.164820 C 0.970829 -3.128375 2.738378 H 0.471806 -2.563856 1.912230 H 1.923885 -3.574554 2.399835 H 0.324474 -3.916389 3.102636 Methylamine-30water-NPT-pos-1_05214 FINAL SINGLE POINT ENERGY -95.743287911800 Magnitude (Debye) : 1.49482 N 1.386966 -2.240514 3.862235 H 1.932812 -1.475203 3.501824 H 0.533364 -1.786197 4.164459 C 0.967456 -3.131450 2.737786 H 0.465902 -2.567338 1.905364 H 1.912068 -3.575238 2.408447 H 0.308503 -3.920751 3.113667 Methylamine-30water-NPT-pos-1_05215 FINAL SINGLE POINT ENERGY -95.743112020020 Magnitude (Debye) : 1.50878 N 1.387742 -2.235436 3.867055 H 1.936886 -1.484262 3.472383 H 0.529196 -1.801487 4.169788 C 0.964547 -3.134094 2.737150 H 0.464355 -2.574654 1.905623 H 1.896828 -3.577263 2.413185 H 0.293289 -3.922675 3.124209 Methylamine-30water-NPT-pos-1_05216 FINAL SINGLE POINT ENERGY -95.742697595258 Magnitude (Debye) : 1.52511 N 1.387914 -2.230621 3.871096 H 1.942595 -1.493048 3.440408 H 0.523045 -1.816164 4.181089 C 0.961716 -3.136366 2.736831 H 0.466774 -2.585146 1.912665 H 1.881397 -3.582235 2.413102 H 0.280823 -3.920137 3.133032 Methylamine-30water-NPT-pos-1_05217 FINAL SINGLE POINT ENERGY -95.742015722052 Magnitude (Debye) : 1.54026 N 1.387661 -2.226126 3.874108 H 1.947332 -1.502534 3.408692 H 0.515704 -1.828977 4.197887 C 0.958731 -3.138364 2.737243 H 0.471741 -2.597002 1.924424 H 1.868639 -3.591440 2.407739 H 0.272187 -3.912375 3.139498 Methylamine-30water-NPT-pos-1_05218 FINAL SINGLE POINT ENERGY -95.741062423266 Magnitude (Debye) : 1.54970 N 1.387095 -2.221976 3.875917 H 1.948662 -1.513481 3.380107 H 0.509212 -1.839460 4.218967 C 0.955620 -3.140230 2.738770 H 0.477060 -2.607528 1.937446 H 1.859830 -3.605245 2.397469 H 0.267337 -3.900044 3.143699 Methylamine-30water-NPT-pos-1_05219 FINAL SINGLE POINT ENERGY -95.740017975527 Magnitude (Debye) : 1.54931 N 1.386246 -2.218212 3.876443 H 1.945101 -1.525716 3.356913 H 0.506108 -1.847662 4.242645 C 0.952664 -3.142112 2.741671 H 0.480359 -2.613814 1.947812 H 1.854143 -3.622783 2.383618 H 0.265097 -3.885089 3.146432 Methylamine-30water-NPT-pos-1_05220 FINAL SINGLE POINT ENERGY -95.739216256489 Magnitude (Debye) : 1.53638 N 1.385088 -2.214939 3.875698 H 1.936479 -1.537895 3.340291 H 0.508459 -1.853781 4.267152 C 0.950258 -3.144077 2.745977 H 0.480013 -2.613825 1.952692 H 1.849218 -3.642191 2.368202 H 0.263391 -3.870339 3.149024 Methylamine-30water-NPT-pos-1_05221 FINAL SINGLE POINT ENERGY -95.738840418060 Magnitude (Debye) : 1.51014 N 1.383587 -2.212333 3.873784 H 1.923947 -1.547631 3.330163 H 0.517155 -1.857910 4.291013 C 0.948710 -3.146055 2.751451 H 0.475939 -2.607391 1.951785 H 1.842350 -3.661233 2.353447 H 0.259823 -3.858751 3.152934 Methylamine-30water-NPT-pos-1_05222 FINAL SINGLE POINT ENERGY -95.738856765000 Magnitude (Debye) : 1.47262 N 1.381734 -2.210624 3.870868 H 1.909610 -1.551958 3.325366 H 0.531626 -1.859937 4.313300 C 0.948087 -3.147863 2.757665 H 0.469583 -2.596329 1.947438 H 1.831535 -3.677931 2.341311 H 0.252597 -3.852372 3.159180 Methylamine-30water-NPT-pos-1_05223 FINAL SINGLE POINT ENERGY -95.739203768957 Magnitude (Debye) : 1.42913 N 1.379591 -2.210027 3.867132 H 1.895764 -1.548193 3.324259 H 0.549985 -1.859586 4.333709 C 0.948172 -3.149318 2.764177 H 0.463098 -2.583574 1.943359 H 1.816044 -3.691000 2.333161 H 0.241401 -3.851474 3.167845 Methylamine-30water-NPT-pos-1_05224 FINAL SINGLE POINT ENERGY -95.739826043039 Magnitude (Debye) : 1.38740 N 1.377320 -2.210657 3.862711 H 1.883906 -1.535073 3.325659 H 0.569567 -1.856571 4.352427 C 0.948508 -3.150313 2.770674 H 0.458412 -2.572077 1.943029 H 1.796600 -3.700068 2.329606 H 0.227617 -3.854476 3.178035 Methylamine-30water-NPT-pos-1_05225 FINAL SINGLE POINT ENERGY -95.740519069501 Magnitude (Debye) : 1.35504 N 1.375172 -2.212445 3.857679 H 1.874075 -1.513603 3.329523 H 0.587770 -1.850877 4.369767 C 0.948518 -3.150819 2.777022 H 0.456667 -2.564049 1.948687 H 1.775266 -3.705740 2.330453 H 0.213672 -3.858733 3.188335 Methylamine-30water-NPT-pos-1_05226 FINAL SINGLE POINT ENERGY -95.741078466799 Magnitude (Debye) : 1.33670 N 1.373423 -2.215126 3.852108 H 1.865039 -1.486935 3.336779 H 0.602908 -1.843065 4.385689 C 0.947633 -3.150849 2.783246 H 0.458032 -2.560613 1.960923 H 1.755065 -3.709442 2.334821 H 0.202048 -3.861594 3.197420 Methylamine-30water-NPT-pos-1_05227 FINAL SINGLE POINT ENERGY -95.741453340590 Magnitude (Debye) : 1.33262 N 1.372280 -2.218296 3.846144 H 1.855150 -1.459305 3.348455 H 0.614602 -1.834424 4.399486 C 0.945419 -3.150441 2.789456 H 0.461716 -2.561696 1.978607 H 1.739222 -3.712977 2.341478 H 0.194488 -3.861188 3.204495 Methylamine-30water-NPT-pos-1_05228 FINAL SINGLE POINT ENERGY -95.741723210280 Magnitude (Debye) : 1.33913 N 1.371843 -2.221508 3.840049 H 1.843228 -1.434705 3.364815 H 0.623460 -1.826800 4.409930 C 0.941684 -3.149676 2.795779 H 0.466086 -2.566061 1.999007 H 1.730132 -3.717796 2.349381 H 0.191595 -3.856807 3.209484 Methylamine-30water-NPT-pos-1_05229 FINAL SINGLE POINT ENERGY -95.741884655237 Magnitude (Debye) : 1.35049 N 1.372109 -2.224372 3.834176 H 1.829080 -1.415864 3.384957 H 0.630337 -1.822162 4.415810 C 0.936546 -3.148710 2.802287 H 0.468958 -2.571569 2.018210 H 1.728425 -3.724296 2.358177 H 0.192717 -3.849007 3.213062 Methylamine-30water-NPT-pos-1_05230 FINAL SINGLE POINT ENERGY -95.741883288247 Magnitude (Debye) : 1.36086 N 1.373015 -2.226635 3.828916 H 1.813628 -1.403689 3.406871 H 0.635671 -1.822117 4.416522 C 0.930404 -3.147747 2.808947 H 0.468161 -2.575830 2.032042 H 1.732734 -3.731612 2.368296 H 0.196057 -3.839494 3.216548 Methylamine-30water-NPT-pos-1_05231 FINAL SINGLE POINT ENERGY -95.741779715395 Magnitude (Debye) : 1.36583 N 1.374458 -2.228227 3.824637 H 1.798744 -1.397160 3.427766 H 0.639139 -1.827562 4.412421 C 0.923799 -3.146948 2.815577 H 0.462352 -2.577240 2.037524 H 1.740307 -3.738047 2.380553 H 0.199064 -3.830723 3.221643 Methylamine-30water-NPT-pos-1_05232 FINAL SINGLE POINT ENERGY -95.741754460280 Magnitude (Debye) : 1.36319 N 1.376326 -2.229241 3.821622 H 1.786794 -1.393782 3.444619 H 0.639691 -1.838519 4.404825 C 0.917215 -3.146348 2.821841 H 0.451676 -2.575882 2.034176 H 1.748012 -3.741833 2.395584 H 0.199192 -3.825113 3.229939 Methylamine-30water-NPT-pos-1_05233 FINAL SINGLE POINT ENERGY -95.741969098644 Magnitude (Debye) : 1.35362 N 1.378518 -2.229857 3.820028 H 1.779871 -1.390732 3.454918 H 0.635917 -1.854192 4.395678 C 0.910928 -3.145872 2.827329 H 0.437728 -2.573554 2.024182 H 1.753214 -3.741768 2.413446 H 0.194916 -3.824028 3.242305 Methylamine-30water-NPT-pos-1_05234 FINAL SINGLE POINT ENERGY -95.742400301321 Magnitude (Debye) : 1.34073 N 1.380959 -2.230216 3.819883 H 1.778952 -1.386406 3.457398 H 0.626719 -1.873239 4.386923 C 0.904955 -3.145441 2.831701 H 0.422838 -2.572881 2.011300 H 1.754330 -3.737597 2.433486 H 0.186481 -3.827080 3.258448 Methylamine-30water-NPT-pos-1_05235 FINAL SINGLE POINT ENERGY -95.742721880208 Magnitude (Debye) : 1.33014 N 1.383585 -2.230326 3.821119 H 1.783434 -1.381405 3.452415 H 0.612111 -1.894156 4.379805 C 0.899106 -3.145039 2.834799 H 0.409215 -2.576240 1.999420 H 1.751081 -3.730132 2.454392 H 0.175777 -3.832274 3.276975 Methylamine-30water-NPT-pos-1_05236 FINAL SINGLE POINT ENERGY -95.742600253585 Magnitude (Debye) : 1.32752 N 1.386298 -2.230068 3.823613 H 1.791405 -1.378115 3.441668 H 0.593681 -1.915555 4.374482 C 0.893095 -3.144700 2.836674 H 0.398408 -2.585056 1.991518 H 1.744488 -3.721145 2.474354 H 0.165456 -3.836905 3.295907 Methylamine-30water-NPT-pos-1_05237 FINAL SINGLE POINT ENERGY -95.742079246359 Magnitude (Debye) : 1.33647 N 1.388931 -2.229287 3.827220 H 1.800452 -1.379294 3.427511 H 0.574333 -1.936185 4.370219 C 0.886649 -3.144473 2.837542 H 0.391066 -2.599528 1.989131 H 1.736545 -3.713015 2.491366 H 0.157921 -3.838574 3.313302 Methylamine-30water-NPT-pos-1_05238 FINAL SINGLE POINT ENERGY -95.741529223759 Magnitude (Debye) : 1.35709 N 1.391269 -2.227908 3.831779 H 1.808473 -1.386710 3.412227 H 0.557394 -1.954785 4.366004 C 0.879630 -3.144411 2.837731 H 0.386869 -2.618593 1.992140 H 1.729490 -3.708127 2.503646 H 0.154641 -3.835859 3.327732 Methylamine-30water-NPT-pos-1_05239 FINAL SINGLE POINT ENERGY -95.741145238751 Magnitude (Debye) : 1.38574 N 1.393091 -2.225992 3.837105 H 1.814201 -1.400439 3.397542 H 0.545582 -1.969974 4.361183 C 0.872121 -3.144603 2.837626 H 0.384569 -2.640061 1.998756 H 1.724804 -3.708123 2.510102 H 0.155860 -3.828629 3.338562 Methylamine-30water-NPT-pos-1_05240 FINAL SINGLE POINT ENERGY -95.740721577054 Magnitude (Debye) : 1.41632 N 1.394223 -2.223754 3.842996 H 1.817403 -1.418788 3.384365 H 0.540264 -1.980264 4.355837 C 0.864478 -3.145188 2.837608 H 0.382196 -2.660934 2.005821 H 1.722434 -3.713340 2.510614 H 0.160551 -3.818076 3.346067 Methylamine-30water-NPT-pos-1_05241 FINAL SINGLE POINT ENERGY -95.740082235796 Magnitude (Debye) : 1.44238 N 1.394566 -2.221521 3.849223 H 1.818794 -1.438729 3.372766 H 0.541118 -1.984171 4.350839 C 0.857264 -3.146315 2.837988 H 0.377591 -2.678075 2.009712 H 1.720787 -3.722787 2.505978 H 0.166586 -3.806517 3.351388 Methylamine-30water-NPT-pos-1_05242 FINAL SINGLE POINT ENERGY -95.739538556221 Magnitude (Debye) : 1.45895 N 1.394118 -2.219658 3.855532 H 1.819670 -1.456771 3.362242 H 0.546275 -1.980380 4.347658 C 0.851068 -3.148057 2.838913 H 0.369275 -2.689174 2.007899 H 1.717484 -3.734634 2.497561 H 0.171197 -3.796871 3.356228 Methylamine-30water-NPT-pos-1_05243 FINAL SINGLE POINT ENERGY -95.739640901288 Magnitude (Debye) : 1.46387 N 1.392967 -2.218476 3.861646 H 1.821289 -1.470141 3.352309 H 0.553004 -1.967944 4.347886 C 0.846296 -3.150354 2.840324 H 0.357233 -2.693574 2.000431 H 1.710338 -3.746888 2.486895 H 0.171807 -3.791779 3.362209 Methylamine-30water-NPT-pos-1_05244 FINAL SINGLE POINT ENERGY -95.740512549483 Magnitude (Debye) : 1.45844 N 1.391250 -2.218143 3.867285 H 1.824255 -1.477792 3.343160 H 0.558933 -1.946564 4.352519 C 0.843024 -3.153061 2.842029 H 0.342955 -2.692322 1.990107 H 1.698081 -3.757944 2.475357 H 0.167058 -3.792568 3.370054 Methylamine-30water-NPT-pos-1_05245 FINAL SINGLE POINT ENERGY -95.741657266854 Magnitude (Debye) : 1.44717 N 1.389072 -2.218640 3.872203 H 1.828298 -1.480602 3.335889 H 0.563311 -1.916918 4.361270 C 0.840976 -3.156024 2.843853 H 0.328697 -2.687428 1.981169 H 1.680701 -3.766901 2.463963 H 0.157431 -3.798676 3.379088 Methylamine-30water-NPT-pos-1_05246 FINAL SINGLE POINT ENERGY -95.742435207256 Magnitude (Debye) : 1.43627 N 1.386448 -2.219792 3.876234 H 1.832586 -1.480688 3.332079 H 0.567392 -1.880854 4.372384 C 0.839631 -3.159113 2.845748 H 0.316569 -2.680980 1.977625 H 1.659478 -3.773686 2.453262 H 0.144969 -3.807979 3.387492 Methylamine-30water-NPT-pos-1_05247 FINAL SINGLE POINT ENERGY -95.742706869831 Magnitude (Debye) : 1.43139 N 1.383325 -2.221341 3.879315 H 1.836305 -1.480379 3.333080 H 0.573578 -1.841225 4.383192 C 0.838369 -3.162212 2.847805 H 0.307961 -2.674543 1.982151 H 1.636745 -3.778986 2.443330 H 0.132338 -3.817763 3.393130 Methylamine-30water-NPT-pos-1_05248 FINAL SINGLE POINT ENERGY -95.742851989715 Magnitude (Debye) : 1.43538 N 1.379642 -2.223034 3.881478 H 1.839130 -1.481417 3.339431 H 0.584023 -1.801360 4.391047 C 0.836622 -3.165201 2.850206 H 0.303314 -2.668899 1.995633 H 1.615360 -3.783954 2.433900 H 0.121878 -3.825682 3.394358 Methylamine-30water-NPT-pos-1_05249 FINAL SINGLE POINT ENERGY -95.743223184004 Magnitude (Debye) : 1.44723 N 1.375387 -2.224691 3.882820 H 1.841458 -1.484564 3.350597 H 0.599574 -1.764400 4.394101 C 0.833995 -3.167972 2.853169 H 0.302084 -2.663955 2.017100 H 1.597920 -3.789667 2.424673 H 0.115001 -3.830340 3.390506 Methylamine-30water-NPT-pos-1_05250 FINAL SINGLE POINT ENERGY -95.743636742168 Magnitude (Debye) : 1.46244 N 1.370630 -2.226246 3.883470 H 1.844415 -1.489586 3.365017 H 0.619335 -1.732721 4.391717 C 0.830360 -3.170472 2.856880 H 0.302827 -2.658760 2.043872 H 1.585957 -3.796496 2.415702 H 0.111928 -3.831533 3.382039 Methylamine-30water-NPT-pos-1_05251 FINAL SINGLE POINT ENERGY -95.743555733144 Magnitude (Debye) : 1.47448 N 1.365521 -2.227741 3.883553 H 1.849630 -1.495579 3.380454 H 0.640729 -1.707534 4.384569 C 0.825872 -3.172706 2.861446 H 0.303445 -2.651697 2.072008 H 1.579515 -3.803743 2.407620 H 0.111663 -3.830268 3.370498 Methylamine-30water-NPT-pos-1_05252 FINAL SINGLE POINT ENERGY -95.742788606496 Magnitude (Debye) : 1.47694 N 1.360295 -2.229301 3.883159 H 1.858766 -1.501605 3.394594 H 0.659936 -1.688753 4.374453 C 0.820901 -3.174712 2.866851 H 0.301741 -2.641001 2.097253 H 1.577360 -3.809824 2.401536 H 0.112178 -3.828555 3.358244 Methylamine-30water-NPT-pos-1_05253 FINAL SINGLE POINT ENERGY -95.741886053874 Magnitude (Debye) : 1.46562 N 1.355247 -2.231065 3.882344 H 1.872867 -1.507441 3.405746 H 0.672805 -1.675259 4.363699 C 0.815867 -3.176481 2.872935 H 0.296251 -2.625657 2.116427 H 1.577633 -3.812848 2.398637 H 0.110944 -3.828867 3.347927 Methylamine-30water-NPT-pos-1_05254 FINAL SINGLE POINT ENERGY -95.741545996449 Magnitude (Debye) : 1.44001 N 1.350675 -2.233094 3.881144 H 1.891805 -1.513993 3.413296 H 0.676163 -1.665686 4.354220 C 0.811051 -3.177912 2.879393 H 0.286947 -2.606258 2.128599 H 1.578546 -3.811264 2.399771 H 0.105883 -3.833195 3.341705 Methylamine-30water-NPT-pos-1_05255 FINAL SINGLE POINT ENERGY -95.741789187737 Magnitude (Debye) : 1.40378 N 1.346791 -2.235318 3.879632 H 1.914184 -1.523025 3.417668 H 0.669061 -1.659416 4.346584 C 0.806463 -3.178835 2.885861 H 0.275231 -2.585135 2.135134 H 1.578876 -3.804302 2.405160 H 0.096389 -3.842047 3.340501 Methylamine-30water-NPT-pos-1_05256 FINAL SINGLE POINT ENERGY -95.742052224987 Magnitude (Debye) : 1.36390 N 1.343659 -2.237546 3.877952 H 1.937772 -1.536348 3.419873 H 0.653138 -1.657019 4.339796 C 0.801849 -3.179098 2.892035 H 0.263206 -2.565598 2.138669 H 1.578221 -3.792179 2.414303 H 0.083754 -3.854059 3.343789 Methylamine-30water-NPT-pos-1_05257 FINAL SINGLE POINT ENERGY -95.741965034446 Magnitude (Debye) : 1.32830 N 1.341207 -2.239565 3.876311 H 1.960207 -1.554995 3.420974 H 0.631849 -1.659730 4.331956 C 0.796803 -3.178615 2.897744 H 0.252817 -2.550852 2.141847 H 1.577033 -3.776077 2.426031 H 0.070614 -3.866568 3.350059 Methylamine-30water-NPT-pos-1_05258 FINAL SINGLE POINT ENERGY -95.741741398185 Magnitude (Debye) : 1.30338 N 1.339270 -2.241237 3.874932 H 1.979646 -1.578737 3.421673 H 0.609155 -1.668459 4.321278 C 0.790924 -3.177372 2.902939 H 0.245303 -2.543198 2.146508 H 1.576420 -3.757899 2.438706 H 0.059858 -3.876677 3.357563 Methylamine-30water-NPT-pos-1_05259 FINAL SINGLE POINT ENERGY -95.741753330869 Magnitude (Debye) : 1.29227 N 1.337641 -2.242558 3.874012 H 1.995197 -1.606048 3.422110 H 0.588375 -1.683036 4.306822 C 0.783945 -3.175416 2.907655 H 0.240969 -2.543619 2.153332 H 1.577655 -3.739789 2.450588 H 0.053697 -3.882189 3.364912 Methylamine-30water-NPT-pos-1_05260 FINAL SINGLE POINT ENERGY -95.741957336987 Magnitude (Debye) : 1.29449 N 1.336121 -2.243653 3.873688 H 2.007020 -1.634392 3.421867 H 0.571472 -1.701918 4.288805 C 0.775832 -3.172874 2.911949 H 0.239151 -2.551648 2.161755 H 1.581487 -3.723550 2.460305 H 0.053147 -3.882126 3.371394 Methylamine-30water-NPT-pos-1_05261 FINAL SINGLE POINT ENERGY -95.741813976314 Magnitude (Debye) : 1.30665 N 1.334562 -2.244748 3.874025 H 2.016064 -1.660809 3.420193 H 0.558735 -1.722296 4.268562 C 0.766846 -3.169959 2.915867 H 0.238290 -2.565437 2.170034 H 1.587549 -3.710194 2.467228 H 0.057849 -3.876938 3.377102 Methylamine-30water-NPT-pos-1_05262 FINAL SINGLE POINT ENERGY -95.740863721037 Magnitude (Debye) : 1.32375 N 1.332919 -2.246095 3.875018 H 2.023415 -1.682678 3.416415 H 0.548919 -1.740534 4.248224 C 0.757511 -3.166955 2.919437 H 0.236193 -2.582099 2.175556 H 1.594270 -3.699883 2.471521 H 0.066141 -3.868459 3.382917 Methylamine-30water-NPT-pos-1_05263 FINAL SINGLE POINT ENERGY -95.739446677347 Magnitude (Debye) : 1.34075 N 1.331255 -2.247891 3.876593 H 2.029518 -1.698397 3.410397 H 0.540000 -1.752966 4.230100 C 0.748503 -3.164139 2.922644 H 0.230596 -2.598461 2.175603 H 1.599364 -3.692235 2.473859 H 0.075398 -3.859553 3.390309 Methylamine-30water-NPT-pos-1_05264 FINAL SINGLE POINT ENERGY -95.738516992013 Magnitude (Debye) : 1.35413 N 1.329677 -2.250192 3.878643 H 2.033754 -1.707618 3.402755 H 0.530550 -1.756916 4.215885 C 0.740437 -3.161702 2.925412 H 0.220018 -2.612152 2.168595 H 1.600602 -3.686752 2.475024 H 0.082767 -3.853320 3.400842 Methylamine-30water-NPT-pos-1_05265 FINAL SINGLE POINT ENERGY -95.738638247728 Magnitude (Debye) : 1.36318 N 1.328229 -2.252886 3.881060 H 2.034704 -1.710983 3.394682 H 0.520975 -1.751529 4.206108 C 0.733667 -3.159727 2.927598 H 0.204487 -2.622453 2.155193 H 1.596462 -3.683137 2.475573 H 0.086216 -3.851903 3.415411 Methylamine-30water-NPT-pos-1_05266 FINAL SINGLE POINT ENERGY -95.739458969829 Magnitude (Debye) : 1.37033 N 1.326831 -2.255728 3.883768 H 2.030870 -1.709594 3.387502 H 0.513599 -1.737876 4.200200 C 0.728174 -3.158242 2.929053 H 0.185549 -2.630278 2.138361 H 1.586512 -3.681459 2.475666 H 0.085390 -3.855507 3.433554 Methylamine-30water-NPT-pos-1_05267 FINAL SINGLE POINT ENERGY -95.740358719208 Magnitude (Debye) : 1.38032 N 1.325315 -2.258421 3.886704 H 2.021392 -1.704560 3.382228 H 0.511491 -1.718322 4.197059 C 0.723615 -3.157286 2.929710 H 0.165565 -2.637326 2.122263 H 1.571478 -3.682167 2.475042 H 0.081611 -3.862346 3.453390 Methylamine-30water-NPT-pos-1_05268 FINAL SINGLE POINT ENERGY -95.741177949136 Magnitude (Debye) : 1.39786 N 1.323494 -2.260689 3.889803 H 2.006440 -1.696741 3.379279 H 0.517006 -1.695658 4.195654 C 0.719478 -3.156910 2.929630 H 0.146841 -2.645147 2.110848 H 1.553061 -3.685985 2.473108 H 0.077051 -3.869571 3.472263 Methylamine-30water-NPT-pos-1_05269 FINAL SINGLE POINT ENERGY -95.742157193452 Magnitude (Debye) : 1.42525 N 1.321234 -2.262329 3.892978 H 1.987255 -1.686683 3.378400 H 0.530813 -1.672381 4.195395 C 0.715255 -3.157151 2.928981 H 0.131031 -2.654583 2.106878 H 1.533460 -3.693661 2.469169 H 0.073737 -3.874459 3.487634 Methylamine-30water-NPT-pos-1_05270 FINAL SINGLE POINT ENERGY -95.743387425352 Magnitude (Debye) : 1.46112 N 1.318493 -2.263242 3.896119 H 1.965880 -1.674718 3.378773 H 0.551579 -1.650251 4.196280 C 0.710580 -3.158021 2.927990 H 0.118852 -2.665575 2.111469 H 1.514701 -3.705605 2.462767 H 0.072885 -3.875240 3.497755 Methylamine-30water-NPT-pos-1_05271 FINAL SINGLE POINT ENERGY -95.744513034650 Magnitude (Debye) : 1.50083 N 1.315351 -2.263429 3.899099 H 1.944695 -1.661204 3.379293 H 0.576172 -1.630093 4.198887 C 0.705321 -3.159533 2.926900 H 0.109979 -2.677170 2.123973 H 1.497983 -3.721505 2.454023 H 0.074632 -3.871491 3.502039 Methylamine-30water-NPT-pos-1_05272 FINAL SINGLE POINT ENERGY -95.744915584689 Magnitude (Debye) : 1.53785 N 1.311997 -2.262962 3.901779 H 1.925834 -1.646814 3.378943 H 0.600375 -1.611924 4.204194 C 0.699609 -3.161712 2.925944 H 0.103070 -2.687633 2.142068 H 1.483388 -3.740153 2.443760 H 0.078015 -3.864209 3.501174 Methylamine-30water-NPT-pos-1_05273 FINAL SINGLE POINT ENERGY -95.744354167727 Magnitude (Debye) : 1.56555 N 1.308679 -2.261917 3.904013 H 1.910700 -1.632719 3.377121 H 0.620038 -1.595517 4.213172 C 0.693793 -3.164583 2.925322 H 0.096007 -2.694708 2.162172 H 1.470119 -3.759621 2.433318 H 0.081126 -3.855629 3.497020 Methylamine-30water-NPT-pos-1_05274 FINAL SINGLE POINT ENERGY -95.743335562994 Magnitude (Debye) : 1.57878 N 1.305624 -2.260320 3.905674 H 1.899767 -1.620501 3.373779 H 0.632349 -1.581245 4.226281 C 0.688311 -3.168124 2.925175 H 0.086522 -2.696174 2.180397 H 1.457062 -3.777721 2.424138 H 0.081516 -3.848713 3.492207 Methylamine-30water-NPT-pos-1_05275 FINAL SINGLE POINT ENERGY -95.742701575149 Magnitude (Debye) : 1.57523 N 1.302963 -2.258119 3.906692 H 1.892700 -1.611781 3.369332 H 0.636544 -1.570604 4.243098 C 0.683501 -3.172232 2.925564 H 0.073226 -2.690707 2.193972 H 1.443345 -3.792527 2.417348 H 0.076950 -3.846195 3.489332 Methylamine-30water-NPT-pos-1_05276 FINAL SINGLE POINT ENERGY -95.742792462538 Magnitude (Debye) : 1.55595 N 1.300719 -2.255236 3.907055 H 1.888685 -1.607751 3.364400 H 0.633693 -1.565915 4.262353 C 0.679423 -3.176725 2.926470 H 0.056507 -2.678646 2.202413 H 1.428700 -3.802764 2.413478 H 0.066356 -3.849419 3.489929 Methylamine-30water-NPT-pos-1_05277 FINAL SINGLE POINT ENERGY -95.743162392539 Magnitude (Debye) : 1.52514 N 1.298828 -2.251638 3.906795 H 1.886788 -1.608795 3.359523 H 0.625851 -1.569408 4.282309 C 0.675796 -3.181367 2.927853 H 0.038548 -2.662047 2.207472 H 1.413597 -3.808034 2.412356 H 0.050451 -3.857632 3.493834 Methylamine-30water-NPT-pos-1_05278 FINAL SINGLE POINT ENERGY -95.743234636087 Magnitude (Debye) : 1.48903 N 1.297182 -2.247407 3.905956 H 1.886239 -1.614329 3.354936 H 0.615172 -1.582321 4.301258 C 0.672096 -3.185900 2.929714 H 0.022392 -2.643947 2.211971 H 1.399196 -3.808825 2.413151 H 0.031519 -3.868328 3.499422 Methylamine-30water-NPT-pos-1_05279 FINAL SINGLE POINT ENERGY -95.742940648948 Magnitude (Debye) : 1.45409 N 1.295665 -2.242763 3.904588 H 1.886581 -1.622885 3.350493 H 0.603292 -1.604415 4.317935 C 0.667749 -3.190071 2.932123 H 0.010804 -2.627379 2.218478 H 1.387076 -3.806322 2.414603 H 0.012511 -3.878358 3.504516 Methylamine-30water-NPT-pos-1_05280 FINAL SINGLE POINT ENERGY -95.742591379220 Magnitude (Debye) : 1.42555 N 1.294195 -2.238054 3.902736 H 1.887623 -1.632416 3.345748 H 0.591009 -1.633937 4.331798 C 0.662308 -3.193660 2.935185 H 0.005517 -2.614654 2.228511 H 1.378761 -3.801973 2.415411 H -0.003899 -3.885039 3.507294 Methylamine-30water-NPT-pos-1_05281 FINAL SINGLE POINT ENERGY -95.742406955365 Magnitude (Debye) : 1.40637 N 1.292744 -2.233696 3.900437 H 1.889218 -1.640774 3.340210 H 0.578259 -1.667975 4.343092 C 0.655584 -3.196517 2.938990 H 0.006896 -2.606967 2.242227 H 1.375101 -3.796916 2.414733 H -0.015941 -3.886819 3.506832 Methylamine-30water-NPT-pos-1_05282 FINAL SINGLE POINT ENERGY -95.742197551433 Magnitude (Debye) : 1.39683 N 1.291351 -2.230090 3.897710 H 1.890934 -1.646213 3.333662 H 0.564457 -1.703127 4.352640 C 0.647702 -3.198602 2.943561 H 0.013886 -2.604221 2.258392 H 1.375810 -3.791549 2.412557 H -0.023047 -3.883541 3.503309 Methylamine-30water-NPT-pos-1_05283 FINAL SINGLE POINT ENERGY -95.741486482428 Magnitude (Debye) : 1.39462 N 1.290082 -2.227542 3.894578 H 1.891834 -1.647725 3.326390 H 0.549209 -1.736324 4.361351 C 0.639101 -3.199971 2.948842 H 0.024136 -2.605042 2.274512 H 1.379455 -3.785516 2.409729 H -0.025938 -3.876468 3.498009 Methylamine-30water-NPT-pos-1_05284 FINAL SINGLE POINT ENERGY -95.740060396655 Magnitude (Debye) : 1.39565 N 1.288978 -2.226214 3.891104 H 1.890534 -1.645070 3.319153 H 0.533075 -1.765459 4.369651 C 0.630441 -3.200738 2.954711 H 0.034427 -2.607076 2.287264 H 1.383942 -3.778114 2.407595 H -0.026495 -3.868061 3.493129 Methylamine-30water-NPT-pos-1_05285 FINAL SINGLE POINT ENERGY -95.738461360670 Magnitude (Debye) : 1.39557 N 1.288006 -2.226134 3.887409 H 1.885534 -1.638553 3.312911 H 0.517809 -1.789521 4.377239 C 0.622434 -3.200991 2.960991 H 0.041527 -2.607791 2.293418 H 1.387197 -3.768811 2.407485 H -0.027275 -3.861392 3.491273 Methylamine-30water-NPT-pos-1_05286 FINAL SINGLE POINT ENERGY -95.737651111359 Magnitude (Debye) : 1.39145 N 1.287066 -2.227240 3.883665 H 1.875632 -1.628715 3.308461 H 0.505844 -1.808233 4.383337 C 0.615618 -3.200738 2.967447 H 0.043354 -2.605690 2.291173 H 1.387743 -3.757621 2.410258 H -0.030566 -3.859062 3.494582 Methylamine-30water-NPT-pos-1_05287 FINAL SINGLE POINT ENERGY -95.737998634864 Magnitude (Debye) : 1.38309 N 1.286022 -2.229428 3.880040 H 1.860237 -1.616097 3.306166 H 0.499365 -1.821589 4.387231 C 0.610169 -3.199900 2.973800 H 0.039749 -2.601220 2.281168 H 1.385019 -3.745241 2.416053 H -0.037261 -3.861988 3.503758 Methylamine-30water-NPT-pos-1_05288 FINAL SINGLE POINT ENERGY -95.738929202728 Magnitude (Debye) : 1.37350 N 1.284759 -2.232581 3.876673 H 1.839480 -1.601137 3.305855 H 0.499521 -1.829558 4.388756 C 0.605869 -3.198373 2.979791 H 0.032263 -2.596567 2.266306 H 1.379464 -3.733013 2.424240 H -0.046341 -3.868870 3.517665 Methylamine-30water-NPT-pos-1_05289 FINAL SINGLE POINT ENERGY -95.739761701902 Magnitude (Debye) : 1.36821 N 1.283221 -2.236578 3.873656 H 1.814138 -1.584209 3.306896 H 0.506044 -1.832009 4.388565 C 0.602241 -3.196103 2.985236 H 0.023173 -2.594545 2.250534 H 1.372343 -3.722724 2.433581 H -0.055402 -3.876825 3.533847 Methylamine-30water-NPT-pos-1_05290 FINAL SINGLE POINT ENERGY -95.740431646338 Magnitude (Debye) : 1.37310 N 1.281433 -2.241291 3.871034 H 1.785404 -1.565789 3.308414 H 0.517335 -1.828800 4.388091 C 0.598757 -3.193119 2.990043 H 0.014539 -2.597456 2.237518 H 1.365306 -3.716237 2.442590 H -0.061795 -3.882651 3.549549 Methylamine-30water-NPT-pos-1_05291 FINAL SINGLE POINT ENERGY -95.741291699297 Magnitude (Debye) : 1.39169 N 1.279491 -2.246546 3.868813 H 1.754619 -1.546653 3.309550 H 0.531020 -1.820009 4.389182 C 0.595006 -3.189537 2.994173 H 0.007669 -2.606463 2.229787 H 1.359730 -3.714993 2.450050 H -0.063585 -3.883902 3.562580 Methylamine-30water-NPT-pos-1_05292 FINAL SINGLE POINT ENERGY -95.742474291799 Magnitude (Debye) : 1.42326 N 1.277513 -2.252104 3.866992 H 1.723077 -1.528005 3.309697 H 0.544885 -1.806298 4.393470 C 0.590805 -3.185564 2.997597 H 0.002923 -2.621413 2.228362 H 1.356087 -3.719546 2.455496 H -0.060054 -3.879474 3.571789 Methylamine-30water-NPT-pos-1_05293 FINAL SINGLE POINT ENERGY -95.743536201531 Magnitude (Debye) : 1.46265 N 1.275582 -2.257637 3.865601 H 1.691956 -1.511403 3.308577 H 0.557755 -1.789271 4.401724 C 0.586229 -3.181492 3.000283 H -0.000324 -2.640896 2.232636 H 1.353717 -3.729369 2.459377 H -0.051847 -3.869807 3.577260 Methylamine-30water-NPT-pos-1_05294 FINAL SINGLE POINT ENERGY -95.743754368420 Magnitude (Debye) : 1.50178 N 1.273720 -2.262749 3.864715 H 1.662370 -1.498476 3.306184 H 0.569753 -1.771504 4.413585 C 0.581578 -3.177657 3.002219 H -0.003597 -2.662453 2.240466 H 1.351148 -3.743044 2.462797 H -0.040883 -3.856820 3.580283 Methylamine-30water-NPT-pos-1_05295 FINAL SINGLE POINT ENERGY -95.742983006298 Magnitude (Debye) : 1.53203 N 1.271904 -2.267040 3.864431 H 1.635439 -1.490507 3.302633 H 0.581795 -1.756099 4.427878 C 0.577280 -3.174384 3.003427 H -0.009027 -2.683010 2.248601 H 1.346738 -3.758717 2.467000 H -0.030009 -3.843535 3.583096 Methylamine-30water-NPT-pos-1_05296 FINAL SINGLE POINT ENERGY -95.742024534314 Magnitude (Debye) : 1.54668 N 1.270108 -2.270176 3.864819 H 1.612305 -1.488083 3.298010 H 0.594788 -1.745921 4.443206 C 0.573739 -3.171927 3.003970 H -0.018661 -2.699646 2.253677 H 1.339277 -3.774582 2.472881 H -0.022274 -3.833217 3.588208 Methylamine-30water-NPT-pos-1_05297 FINAL SINGLE POINT ENERGY -95.741865365890 Magnitude (Debye) : 1.54252 N 1.268327 -2.271954 3.865878 H 1.594091 -1.490927 3.292288 H 0.609026 -1.742931 4.458513 C 0.571146 -3.170453 3.003928 H -0.033447 -2.710540 2.253670 H 1.328335 -3.789257 2.480702 H -0.019884 -3.828122 3.597336 Methylamine-30water-NPT-pos-1_05298 FINAL SINGLE POINT ENERGY -95.742524976385 Magnitude (Debye) : 1.52031 N 1.266602 -2.272346 3.867527 H 1.581787 -1.497969 3.285355 H 0.623948 -1.747792 4.473427 C 0.569355 -3.170052 3.003408 H -0.052463 -2.715584 2.248944 H 1.314371 -3.802012 2.490018 H -0.023332 -3.828460 3.610466 Methylamine-30water-NPT-pos-1_05299 FINAL SINGLE POINT ENERGY -95.743169778133 Magnitude (Debye) : 1.48443 N 1.265023 -2.271488 3.869602 H 1.576095 -1.507641 3.277168 H 0.638192 -1.759791 4.488356 C 0.567902 -3.170762 3.002555 H -0.073067 -2.716163 2.242028 H 1.298648 -3.812857 2.499769 H -0.031356 -3.832368 3.625738 Methylamine-30water-NPT-pos-1_05300 FINAL SINGLE POINT ENERGY -95.743225625425 Magnitude (Debye) : 1.44159 N 1.263716 -2.269643 3.871871 H 1.577262 -1.518311 3.267992 H 0.649916 -1.777093 4.504313 C 0.566176 -3.172561 3.001575 H -0.091881 -2.714336 2.236316 H 1.282975 -3.822449 2.508507 H -0.041716 -3.836908 3.640291 Methylamine-30water-NPT-pos-1_05301 FINAL SINGLE POINT ENERGY -95.742954749659 Magnitude (Debye) : 1.39890 N 1.262824 -2.267129 3.874069 H 1.584964 -1.528720 3.258621 H 0.657398 -1.797340 4.522372 C 0.563620 -3.175367 3.000719 H -0.105885 -2.712031 2.234729 H 1.269255 -3.831773 2.514765 H -0.052162 -3.839288 3.651376 Methylamine-30water-NPT-pos-1_05302 FINAL SINGLE POINT ENERGY -95.742930517692 Magnitude (Debye) : 1.36193 N 1.262446 -2.264244 3.875969 H 1.598284 -1.538181 3.250426 H 0.659833 -1.818447 4.542837 C 0.559888 -3.179068 3.000234 H -0.113140 -2.710546 2.238910 H 1.258907 -3.841629 2.517495 H -0.061097 -3.837691 3.657157 Methylamine-30water-NPT-pos-1_05303 FINAL SINGLE POINT ENERGY -95.743245062695 Magnitude (Debye) : 1.33354 N 1.262603 -2.261224 3.877452 H 1.615840 -1.546483 3.245118 H 0.657876 -1.839153 4.564559 C 0.554926 -3.183551 3.000324 H -0.113126 -2.710325 2.248904 H 1.252379 -3.852129 2.516436 H -0.067895 -3.831629 3.657104 Methylamine-30water-NPT-pos-1_05304 FINAL SINGLE POINT ENERGY -95.743389555100 Magnitude (Debye) : 1.31340 N 1.263224 -2.258252 3.878523 H 1.636022 -1.553602 3.244307 H 0.653494 -1.858982 4.585027 C 0.548989 -3.188720 3.001112 H -0.106819 -2.710858 2.263123 H 1.249012 -3.862522 2.512206 H -0.072996 -3.821997 3.652097 Methylamine-30water-NPT-pos-1_05305 FINAL SINGLE POINT ENERGY -95.742851126567 Magnitude (Debye) : 1.29824 N 1.264187 -2.255500 3.879274 H 1.657264 -1.559407 3.249057 H 0.649155 -1.877737 4.601263 C 0.542598 -3.194476 3.002643 H -0.096526 -2.710741 2.278557 H 1.247359 -3.871474 2.506068 H -0.077852 -3.810907 3.644311 Methylamine-30water-NPT-pos-1_05306 FINAL SINGLE POINT ENERGY -95.741810871311 Magnitude (Debye) : 1.28322 N 1.265362 -2.253164 3.879818 H 1.678285 -1.563511 3.259598 H 0.646887 -1.895020 4.610944 C 0.536414 -3.200681 3.004887 H -0.085324 -2.708008 2.291421 H 1.245748 -3.877610 2.499518 H -0.084608 -3.801206 3.636773 Methylamine-30water-NPT-pos-1_05307 FINAL SINGLE POINT ENERGY -95.741099662491 Magnitude (Debye) : 1.26425 N 1.266651 -2.251480 3.880236 H 1.698228 -1.565306 3.275293 H 0.647628 -1.909994 4.613216 C 0.531053 -3.207139 3.007755 H -0.075998 -2.700923 2.298399 H 1.242807 -3.880028 2.493877 H -0.095369 -3.795585 3.632436 Methylamine-30water-NPT-pos-1_05308 FINAL SINGLE POINT ENERGY -95.741202353375 Magnitude (Debye) : 1.24008 N 1.268021 -2.250705 3.880551 H 1.716660 -1.564168 3.294846 H 0.650940 -1.921400 4.609012 C 0.526868 -3.213588 3.011109 H -0.069854 -2.689017 2.298112 H 1.237812 -3.878612 2.490016 H -0.111116 -3.795428 3.632961 Methylamine-30water-NPT-pos-1_05309 FINAL SINGLE POINT ENERGY -95.741603637425 Magnitude (Debye) : 1.21332 N 1.269509 -2.251090 3.880725 H 1.733421 -1.559765 3.316664 H 0.655126 -1.927735 4.600823 C 0.523828 -3.219725 3.014799 H -0.066251 -2.673679 2.291806 H 1.230839 -3.874127 2.488209 H -0.130915 -3.800094 3.637908 Methylamine-30water-NPT-pos-1_05310 FINAL SINGLE POINT ENERGY -95.741545413041 Magnitude (Debye) : 1.18983 N 1.271207 -2.252832 3.880695 H 1.748385 -1.552361 3.339235 H 0.657850 -1.927609 4.591825 C 0.521586 -3.225233 3.018707 H -0.063253 -2.657722 2.282643 H 1.222735 -3.868123 2.488133 H -0.152102 -3.807248 3.645052 Methylamine-30water-NPT-pos-1_05311 FINAL SINGLE POINT ENERGY -95.741006074281 Magnitude (Debye) : 1.17668 N 1.273202 -2.256015 3.880458 H 1.761252 -1.542949 3.361366 H 0.657261 -1.920274 4.584450 C 0.519668 -3.229819 3.022764 H -0.058785 -2.644304 2.274244 H 1.214883 -3.862626 2.489029 H -0.171329 -3.813949 3.651538 Methylamine-30water-NPT-pos-1_05312 FINAL SINGLE POINT ENERGY -95.740503977190 Magnitude (Debye) : 1.17962 N 1.275505 -2.260579 3.880147 H 1.771511 -1.533132 3.382175 H 0.653071 -1.906132 4.579106 C 0.517676 -3.233240 3.026933 H -0.051492 -2.635937 2.269468 H 1.208736 -3.859643 2.490059 H -0.185702 -3.817714 3.655019 Methylamine-30water-NPT-pos-1_05313 FINAL SINGLE POINT ENERGY -95.740390662650 Magnitude (Debye) : 1.20118 N 1.278028 -2.266322 3.880041 H 1.778587 -1.524781 3.400923 H 0.646739 -1.886839 4.574055 C 0.515409 -3.235353 3.031159 H -0.041091 -2.633926 2.269769 H 1.205232 -3.860561 2.490769 H -0.193518 -3.817136 3.654316 Methylamine-30water-NPT-pos-1_05314 FINAL SINGLE POINT ENERGY -95.740586518536 Magnitude (Debye) : 1.23974 N 1.280615 -2.272962 3.880479 H 1.782106 -1.519610 3.416804 H 0.640599 -1.864866 4.566567 C 0.512937 -3.236133 3.035340 H -0.028401 -2.638147 2.274977 H 1.204365 -3.865728 2.491434 H -0.194601 -3.812112 3.649657 Methylamine-30water-NPT-pos-1_05315 FINAL SINGLE POINT ENERGY -95.740728369005 Magnitude (Debye) : 1.28997 N 1.283114 -2.280197 3.881756 H 1.782146 -1.518811 3.428823 H 0.636691 -1.842797 4.554364 C 0.510587 -3.235671 3.039327 H -0.015201 -2.647057 2.283318 H 1.205191 -3.874433 2.493044 H -0.190347 -3.803835 3.642645 Methylamine-30water-NPT-pos-1_05316 FINAL SINGLE POINT ENERGY -95.740591690262 Magnitude (Debye) : 1.34424 N 1.285414 -2.287779 3.884059 H 1.779362 -1.522881 3.435813 H 0.635961 -1.822704 4.536533 C 0.508873 -3.234147 3.042962 H -0.003912 -2.657977 2.291716 H 1.206260 -3.885285 2.496928 H -0.183480 -3.794546 3.635975 Methylamine-30water-NPT-pos-1_05317 FINAL SINGLE POINT ENERGY -95.740531767783 Magnitude (Debye) : 1.39467 N 1.287473 -2.295540 3.887447 H 1.774950 -1.531661 3.436566 H 0.637985 -1.805754 4.513791 C 0.508350 -3.231786 3.046123 H 0.003004 -2.667780 2.296608 H 1.206175 -3.896742 2.504248 H -0.177326 -3.786900 3.632722 Methylamine-30water-NPT-pos-1_05318 FINAL SINGLE POINT ENERGY -95.741204107019 Magnitude (Debye) : 1.43520 N 1.289322 -2.303394 3.891857 H 1.770424 -1.544606 3.430102 H 0.641093 -1.792035 4.488251 C 0.509401 -3.228828 3.048751 H 0.003932 -2.674019 2.295336 H 1.204032 -3.907561 2.515603 H -0.174564 -3.782897 3.635200 Methylamine-30water-NPT-pos-1_05319 FINAL SINGLE POINT ENERGY -95.742661003393 Magnitude (Debye) : 1.46314 N 1.291060 -2.311309 3.897127 H 1.767253 -1.561212 3.416014 H 0.642885 -1.780676 4.462769 C 0.512056 -3.225497 3.050842 H -0.001071 -2.675981 2.287537 H 1.199644 -3.917070 2.530835 H -0.175993 -3.782835 3.643841 Methylamine-30water-NPT-pos-1_05320 FINAL SINGLE POINT ENERGY -95.744109210766 Magnitude (Debye) : 1.47992 N 1.292813 -2.319237 3.903035 H 1.766471 -1.581395 3.394819 H 0.641143 -1.770358 4.439965 C 0.515950 -3.222000 3.052440 H -0.010140 -2.674858 2.275464 H 1.193572 -3.925287 2.549030 H -0.180259 -3.785094 3.656942 Methylamine-30water-NPT-pos-1_05321 FINAL SINGLE POINT ENERGY -95.744765482699 Magnitude (Debye) : 1.49023 N 1.294677 -2.327053 3.909360 H 1.768455 -1.605567 3.368141 H 0.634907 -1.760132 4.421260 C 0.520465 -3.218516 3.053638 H -0.020312 -2.672909 2.262908 H 1.186999 -3.932865 2.568680 H -0.184780 -3.786976 3.671506 Methylamine-30water-NPT-pos-1_05322 FINAL SINGLE POINT ENERGY -95.744527592196 Magnitude (Debye) : 1.49999 N 1.296670 -2.334535 3.915911 H 1.772977 -1.634336 3.338578 H 0.625077 -1.750035 4.406480 C 0.524944 -3.215206 3.054571 H -0.028544 -2.672350 2.253648 H 1.181406 -3.940833 2.588008 H -0.187056 -3.785872 3.684457 Methylamine-30water-NPT-pos-1_05323 FINAL SINGLE POINT ENERGY -95.743804098788 Magnitude (Debye) : 1.51382 N 1.298732 -2.341405 3.922532 H 1.779510 -1.668002 3.309245 H 0.614090 -1.741015 4.394284 C 0.528861 -3.212237 3.055391 H -0.032489 -2.674596 2.250311 H 1.178107 -3.950124 2.605395 H -0.185572 -3.780096 3.693537 Methylamine-30water-NPT-pos-1_05324 FINAL SINGLE POINT ENERGY -95.743031810956 Magnitude (Debye) : 1.53351 N 1.300768 -2.347418 3.929081 H 1.787588 -1.706117 3.283176 H 0.604916 -1.734270 4.383017 C 0.531934 -3.209801 3.056240 H -0.030913 -2.679940 2.253833 H 1.177773 -3.961041 2.619778 H -0.180184 -3.769253 3.697739 Methylamine-30water-NPT-pos-1_05325 FINAL SINGLE POINT ENERGY -95.742220100882 Magnitude (Debye) : 1.55749 N 1.302700 -2.352432 3.935415 H 1.797100 -1.747320 3.262790 H 0.600008 -1.730512 4.371431 C 0.534158 -3.208136 3.057230 H -0.023849 -2.687492 2.263284 H 1.180186 -3.972954 2.630831 H -0.172172 -3.754290 3.697433 Methylamine-30water-NPT-pos-1_05326 FINAL SINGLE POINT ENERGY -95.741038797233 Magnitude (Debye) : 1.58130 N 1.304502 -2.356448 3.941399 H 1.808435 -1.789438 3.249531 H 0.600637 -1.729509 4.359050 C 0.535792 -3.207509 3.058458 H -0.012568 -2.695286 2.275974 H 1.184374 -3.984449 2.638869 H -0.164058 -3.737332 3.694261 Methylamine-30water-NPT-pos-1_05327 FINAL SINGLE POINT ENERGY -95.739449877511 Magnitude (Debye) : 1.59877 N 1.306212 -2.359617 3.946924 H 1.822465 -1.829817 3.243774 H 0.606610 -1.729934 4.346241 C 0.537265 -3.208170 3.060019 H 0.000744 -2.700639 2.287948 H 1.189017 -3.993853 2.644564 H -0.159108 -3.721228 3.690721 Methylamine-30water-NPT-pos-1_05328 FINAL SINGLE POINT ENERGY -95.738192393845 Magnitude (Debye) : 1.60409 N 1.307930 -2.362207 3.951917 H 1.840342 -1.865793 3.244999 H 0.616402 -1.729517 4.334043 C 0.539022 -3.210306 3.062011 H 0.013743 -2.700915 2.295157 H 1.192906 -3.999831 2.648643 H -0.160379 -3.708713 3.689295 Methylamine-30water-NPT-pos-1_05329 FINAL SINGLE POINT ENERGY -95.738182648572 Magnitude (Debye) : 1.59398 N 1.309792 -2.364534 3.956335 H 1.863115 -1.895232 3.252246 H 0.627741 -1.725584 4.323755 C 0.541306 -3.213980 3.064510 H 0.025023 -2.694655 2.295168 H 1.195277 -4.001825 2.651654 H -0.169452 -3.701382 3.691257 Methylamine-30water-NPT-pos-1_05330 FINAL SINGLE POINT ENERGY -95.739408934986 Magnitude (Debye) : 1.56918 N 1.311918 -2.366873 3.960170 H 1.891229 -1.916969 3.264692 H 0.638664 -1.716012 4.316314 C 0.544021 -3.219082 3.067530 H 0.034867 -2.682431 2.288434 H 1.195999 -4.000250 2.653836 H -0.185561 -3.699062 3.695913 Methylamine-30water-NPT-pos-1_05331 FINAL SINGLE POINT ENERGY -95.740925791166 Magnitude (Debye) : 1.53443 N 1.314364 -2.369356 3.963451 H 1.924112 -1.931011 3.282056 H 0.648577 -1.700273 4.311759 C 0.546778 -3.225322 3.071027 H 0.044965 -2.666721 2.278017 H 1.195592 -3.996453 2.655093 H -0.205826 -3.700099 3.700914 Methylamine-30water-NPT-pos-1_05332 FINAL SINGLE POINT ENERGY -95.741912980338 Magnitude (Debye) : 1.49693 N 1.317104 -2.371941 3.966254 H 1.960118 -1.938421 3.304593 H 0.658559 -1.679857 4.309136 C 0.549080 -3.232281 3.074921 H 0.057367 -2.650879 2.268027 H 1.195054 -3.992398 2.655094 H -0.226404 -3.702254 3.703407 Methylamine-30water-NPT-pos-1_05333 FINAL SINGLE POINT ENERGY -95.742396767729 Magnitude (Debye) : 1.46398 N 1.320073 -2.374462 3.968692 H 1.996884 -1.940973 3.332682 H 0.670613 -1.657702 4.306961 C 0.550528 -3.239487 3.079106 H 0.073542 -2.638003 2.262030 H 1.195479 -3.990117 2.653508 H -0.243768 -3.703577 3.701155 Methylamine-30water-NPT-pos-1_05334 FINAL SINGLE POINT ENERGY -95.742880513796 Magnitude (Debye) : 1.44067 N 1.323213 -2.376716 3.970903 H 2.031955 -1.940724 3.366305 H 0.686505 -1.637039 4.303870 C 0.550959 -3.246513 3.083449 H 0.093925 -2.630209 2.262126 H 1.197557 -3.991042 2.650340 H -0.255576 -3.702908 3.693187 Methylamine-30water-NPT-pos-1_05335 FINAL SINGLE POINT ENERGY -95.743524354043 Magnitude (Debye) : 1.42856 N 1.326504 -2.378556 3.973038 H 2.063396 -1.939640 3.404659 H 0.706896 -1.620360 4.299103 C 0.550504 -3.253039 3.087780 H 0.117865 -2.628289 2.268606 H 1.201186 -3.995533 2.646190 H -0.261146 -3.700079 3.680004 Methylamine-30water-NPT-pos-1_05336 FINAL SINGLE POINT ENERGY -95.743793268281 Magnitude (Debye) : 1.42521 N 1.329965 -2.379951 3.975258 H 2.090254 -1.939322 3.446045 H 0.730997 -1.608779 4.292710 C 0.549586 -3.258888 3.091904 H 0.143765 -2.631620 2.279930 H 1.205467 -4.002885 2.642254 H -0.261621 -3.695922 3.663520 Methylamine-30water-NPT-pos-1_05337 FINAL SINGLE POINT ENERGY -95.743025957406 Magnitude (Debye) : 1.42501 N 1.333641 -2.381007 3.977725 H 2.112767 -1.940839 3.488028 H 0.756641 -1.601801 4.285533 C 0.548844 -3.264004 3.095652 H 0.169349 -2.638256 2.292935 H 1.209087 -4.011780 2.640043 H -0.259767 -3.692085 3.646737 Methylamine-30water-NPT-pos-1_05338 FINAL SINGLE POINT ENERGY -95.741381975515 Magnitude (Debye) : 1.42110 N 1.337580 -2.381948 3.980586 H 2.132222 -1.944731 3.527797 H 0.780719 -1.597539 4.278970 C 0.548985 -3.268416 3.098925 H 0.192091 -2.645366 2.303466 H 1.210843 -4.020888 2.640964 H -0.259159 -3.690508 3.633016 Methylamine-30water-NPT-pos-1_05339 FINAL SINGLE POINT ENERGY -95.740029148787 Magnitude (Debye) : 1.40809 N 1.341810 -2.383046 3.983952 H 2.150423 -1.951156 3.562673 H 0.800032 -1.593511 4.274514 C 0.550574 -3.272184 3.101721 H 0.209843 -2.650189 2.307637 H 1.210065 -4.029339 2.645955 H -0.262639 -3.692551 3.624943 Methylamine-30water-NPT-pos-1_05340 FINAL SINGLE POINT ENERGY -95.739893151318 Magnitude (Debye) : 1.38420 N 1.346312 -2.384506 3.987907 H 2.168864 -1.960144 3.590617 H 0.812415 -1.587964 4.273157 C 0.553823 -3.275342 3.104112 H 0.221500 -2.651322 2.303473 H 1.206831 -4.036960 2.655285 H -0.270713 -3.698130 3.623276 Methylamine-30water-NPT-pos-1_05341 FINAL SINGLE POINT ENERGY -95.740593901438 Magnitude (Debye) : 1.35181 N 1.351019 -2.386370 3.992501 H 2.187960 -1.971797 3.610553 H 0.817582 -1.581036 4.274975 C 0.558538 -3.277846 3.106176 H 0.227327 -2.649506 2.291913 H 1.201966 -4.044291 2.668526 H -0.281153 -3.705562 3.626782 Methylamine-30water-NPT-pos-1_05342 FINAL SINGLE POINT ENERGY -95.741178191930 Magnitude (Debye) : 1.31651 N 1.355834 -2.388510 3.997744 H 2.206767 -1.986306 3.622377 H 0.817110 -1.574781 4.279182 C 0.564245 -3.279559 3.107961 H 0.228719 -2.647209 2.276315 H 1.196844 -4.052388 2.684696 H -0.290184 -3.712257 3.633088 Methylamine-30water-NPT-pos-1_05343 FINAL SINGLE POINT ENERGY -95.741447567484 Magnitude (Debye) : 1.28524 N 1.360660 -2.390721 4.003590 H 2.223382 -2.003755 3.626701 H 0.813611 -1.572031 4.284618 C 0.570410 -3.280311 3.109484 H 0.227598 -2.647396 2.260905 H 1.193002 -4.062424 2.702563 H -0.294191 -3.715701 3.639789 Methylamine-30water-NPT-pos-1_05344 FINAL SINGLE POINT ENERGY -95.741947357328 Magnitude (Debye) : 1.26413 N 1.365427 -2.392833 4.009925 H 2.235732 -2.023855 3.624494 H 0.809699 -1.575011 4.290281 C 0.576619 -3.279984 3.110754 H 0.225866 -2.652406 2.249318 H 1.191640 -4.075116 2.721034 H -0.290945 -3.714172 3.645215 Methylamine-30water-NPT-pos-1_05345 FINAL SINGLE POINT ENERGY -95.743035956709 Magnitude (Debye) : 1.25709 N 1.370094 -2.394798 4.016577 H 2.242357 -2.045781 3.616776 H 0.807234 -1.584420 4.295677 C 0.582676 -3.278585 3.111783 H 0.225041 -2.663349 2.243739 H 1.193196 -4.090223 2.739460 H -0.280131 -3.707068 3.648750 Methylamine-30water-NPT-pos-1_05346 FINAL SINGLE POINT ENERGY -95.744281873285 Magnitude (Debye) : 1.26496 N 1.374654 -2.396715 4.023334 H 2.242858 -2.068158 3.604408 H 0.806924 -1.599118 4.300941 C 0.588633 -3.276270 3.112605 H 0.226064 -2.679915 2.244556 H 1.197252 -4.106410 2.757694 H -0.263421 -3.694979 3.650902 Methylamine-30water-NPT-pos-1_05347 FINAL SINGLE POINT ENERGY -95.744795252185 Magnitude (Debye) : 1.28530 N 1.379134 -2.398802 4.029962 H 2.237964 -2.089206 3.588009 H 0.808276 -1.616340 4.306784 C 0.594748 -3.273320 3.113293 H 0.229192 -2.700420 2.250280 H 1.202797 -4.121608 2.775897 H -0.244178 -3.679527 3.653170 Methylamine-30water-NPT-pos-1_05348 FINAL SINGLE POINT ENERGY -95.744210705836 Magnitude (Debye) : 1.31279 N 1.383595 -2.401338 4.036229 H 2.229205 -2.106982 3.568022 H 0.809960 -1.632444 4.314259 C 0.601389 -3.270093 3.114001 H 0.233990 -2.722057 2.257751 H 1.208686 -4.133690 2.794252 H -0.226689 -3.662946 3.657619 Methylamine-30water-NPT-pos-1_05349 FINAL SINGLE POINT ENERGY -95.743174265053 Magnitude (Debye) : 1.34080 N 1.388110 -2.404543 4.041929 H 2.218296 -2.119687 3.544949 H 0.810660 -1.644221 4.324317 C 0.608876 -3.266974 3.114986 H 0.239527 -2.741490 2.262863 H 1.214047 -4.141121 2.812764 H -0.214794 -3.647357 3.666039 Methylamine-30water-NPT-pos-1_05350 FINAL SINGLE POINT ENERGY -95.742568570548 Magnitude (Debye) : 1.36371 N 1.392728 -2.408476 4.046911 H 2.206466 -2.125933 3.519677 H 0.810098 -1.650295 4.337289 C 0.617302 -3.264321 3.116585 H 0.244892 -2.755864 2.262016 H 1.218536 -4.143391 2.831171 H -0.210349 -3.633971 3.678894 Methylamine-30water-NPT-pos-1_05351 FINAL SINGLE POINT ENERGY -95.742434669769 Magnitude (Debye) : 1.37862 N 1.397454 -2.412974 4.051067 H 2.194080 -2.124938 3.493694 H 0.809499 -1.651694 4.352633 C 0.626420 -3.262374 3.119110 H 0.249894 -2.763870 2.253882 H 1.222414 -4.141169 2.848945 H -0.212487 -3.622748 3.694762 Methylamine-30water-NPT-pos-1_05352 FINAL SINGLE POINT ENERGY -95.742119497721 Magnitude (Debye) : 1.38586 N 1.402269 -2.417703 4.054313 H 2.180762 -2.116567 3.469019 H 0.811037 -1.651117 4.369175 C 0.635684 -3.261191 3.122724 H 0.255435 -2.766130 2.240235 H 1.226475 -4.136178 2.865354 H -0.218304 -3.612763 3.710785 Methylamine-30water-NPT-pos-1_05353 FINAL SINGLE POINT ENERGY -95.741395138093 Magnitude (Debye) : 1.38846 N 1.407160 -2.422265 4.056573 H 2.165901 -2.101255 3.447830 H 0.816760 -1.651560 4.385645 C 0.644421 -3.260659 3.127408 H 0.263179 -2.764609 2.225083 H 1.231797 -4.130774 2.879594 H -0.224315 -3.602920 3.723771 Methylamine-30water-NPT-pos-1_05354 FINAL SINGLE POINT ENERGY -95.740796909069 Magnitude (Debye) : 1.39104 N 1.412151 -2.426300 4.057781 H 2.149199 -2.079853 3.431971 H 0.827699 -1.655179 4.401196 C 0.652045 -3.260602 3.133013 H 0.274822 -2.761583 2.212890 H 1.239314 -4.127231 2.890995 H -0.227715 -3.592509 3.731194 Methylamine-30water-NPT-pos-1_05355 FINAL SINGLE POINT ENERGY -95.740924006148 Magnitude (Debye) : 1.39811 N 1.417308 -2.429555 4.057907 H 2.131024 -2.053435 3.422516 H 0.843454 -1.662726 4.415714 C 0.658206 -3.260885 3.139318 H 0.291497 -2.758864 2.207106 H 1.249319 -4.126926 2.899242 H -0.227078 -3.581451 3.731778 Methylamine-30water-NPT-pos-1_05356 FINAL SINGLE POINT ENERGY -95.741679058150 Magnitude (Debye) : 1.41231 N 1.422742 -2.431906 4.056962 H 2.112460 -2.023125 3.419540 H 0.862200 -1.673469 4.429924 C 0.662861 -3.261478 3.146061 H 0.313498 -2.757433 2.209417 H 1.261159 -4.129831 2.904502 H -0.222626 -3.570323 3.725685 Methylamine-30water-NPT-pos-1_05357 FINAL SINGLE POINT ENERGY -95.742386103583 Magnitude (Debye) : 1.43282 N 1.428588 -2.433351 4.055010 H 2.095090 -1.989973 3.422166 H 0.881093 -1.685577 4.445259 C 0.666272 -3.262455 3.152969 H 0.340246 -2.757325 2.219515 H 1.273352 -4.134662 2.907385 H -0.216217 -3.560248 3.714461 Methylamine-30water-NPT-pos-1_05358 FINAL SINGLE POINT ENERGY -95.742519353140 Magnitude (Debye) : 1.45488 N 1.434981 -2.433948 4.052182 H 2.080561 -1.954937 3.428879 H 0.897089 -1.697022 4.463413 C 0.668931 -3.263948 3.159799 H 0.370389 -2.757670 2.235151 H 1.284064 -4.139580 2.908765 H -0.210988 -3.552666 3.700711 Methylamine-30water-NPT-pos-1_05359 FINAL SINGLE POINT ENERGY -95.742165165583 Magnitude (Debye) : 1.47112 N 1.442002 -2.433729 4.048688 H 2.070065 -1.918990 3.438049 H 0.908015 -1.706808 4.485588 C 0.671419 -3.266100 3.166394 H 0.402027 -2.756892 2.252529 H 1.291672 -4.143002 2.909561 H -0.210413 -3.548935 3.687377 Methylamine-30water-NPT-pos-1_05360 FINAL SINGLE POINT ENERGY -95.741771396989 Magnitude (Debye) : 1.47444 N 1.449648 -2.432619 4.044816 H 2.063944 -1.883302 3.448427 H 0.913358 -1.715799 4.511763 C 0.674219 -3.269022 3.172716 H 0.433079 -2.753185 2.267248 H 1.295198 -4.144170 2.910544 H -0.216777 -3.549774 3.676700 Methylamine-30water-NPT-pos-1_05361 FINAL SINGLE POINT ENERGY -95.741523093966 Magnitude (Debye) : 1.46105 N 1.457822 -2.430446 4.040906 H 2.061623 -1.849313 3.459366 H 0.914239 -1.726423 4.540535 C 0.677535 -3.272738 3.178802 H 0.461752 -2.745340 2.275851 H 1.294512 -4.143386 2.912199 H -0.229787 -3.554801 3.669371 Methylamine-30water-NPT-pos-1_05362 FINAL SINGLE POINT ENERGY -95.741147081632 Magnitude (Debye) : 1.43178 N 1.466368 -2.427021 4.037287 H 2.061903 -1.818575 3.470679 H 0.912674 -1.741458 4.569642 C 0.681253 -3.277118 3.184653 H 0.486883 -2.733593 2.277327 H 1.290340 -4.141950 2.914651 H -0.246446 -3.562548 3.664531 Methylamine-30water-NPT-pos-1_05363 FINAL SINGLE POINT ENERGY -95.740390094859 Magnitude (Debye) : 1.39172 N 1.475103 -2.422250 4.034241 H 2.063450 -1.792387 3.482288 H 0.910695 -1.762832 4.596784 C 0.685058 -3.281846 3.190147 H 0.507953 -2.719859 2.273437 H 1.284065 -4.141839 2.917685 H -0.262347 -3.570956 3.660576 Methylamine-30water-NPT-pos-1_05364 FINAL SINGLE POINT ENERGY -95.739458754072 Magnitude (Debye) : 1.34847 N 1.483851 -2.416207 4.031971 H 2.065248 -1.771408 3.493909 H 0.909702 -1.790968 4.620339 C 0.688618 -3.286493 3.195062 H 0.524840 -2.707099 2.267604 H 1.277320 -4.145117 2.920884 H -0.273358 -3.578008 3.656086 Methylamine-30water-NPT-pos-1_05365 FINAL SINGLE POINT ENERGY -95.738781335508 Magnitude (Debye) : 1.30992 N 1.492460 -2.409155 4.030597 H 2.066854 -1.755417 3.504880 H 0.910119 -1.824666 4.639801 C 0.691746 -3.290631 3.199141 H 0.537579 -2.698304 2.263318 H 1.271438 -4.153150 2.923878 H -0.276804 -3.582183 3.650380 Methylamine-30water-NPT-pos-1_05366 FINAL SINGLE POINT ENERGY -95.738509725273 Magnitude (Debye) : 1.28215 N 1.500824 -2.401522 4.030153 H 2.068380 -1.743325 3.514214 H 0.911329 -1.861367 4.655914 C 0.694477 -3.293946 3.202146 H 0.546245 -2.695703 2.263000 H 1.266993 -4.165951 2.926583 H -0.272018 -3.582684 3.643710 Methylamine-30water-NPT-pos-1_05367 FINAL SINGLE POINT ENERGY -95.738386095366 Magnitude (Debye) : 1.26782 N 1.508889 -2.393832 4.030592 H 2.070247 -1.733475 3.520850 H 0.911948 -1.897771 4.670395 C 0.697086 -3.296299 3.203899 H 0.550931 -2.700332 2.267476 H 1.263700 -4.182032 2.929292 H -0.260435 -3.579501 3.637243 Methylamine-30water-NPT-pos-1_05368 FINAL SINGLE POINT ENERGY -95.738125164068 Magnitude (Debye) : 1.26573 N 1.516633 -2.386590 4.031830 H 2.072745 -1.724194 3.524058 H 0.910542 -1.930748 4.685145 C 0.700025 -3.297716 3.204318 H 0.551745 -2.711873 2.275832 H 1.260733 -4.198909 2.932558 H -0.245309 -3.573341 3.632896 Methylamine-30water-NPT-pos-1_05369 FINAL SINGLE POINT ENERGY -95.737703279455 Magnitude (Debye) : 1.27155 N 1.524029 -2.380170 4.033785 H 2.075605 -1.714385 3.523822 H 0.906595 -1.958174 4.701120 C 0.703810 -3.298343 3.203464 H 0.548790 -2.728684 2.285490 H 1.257223 -4.213940 2.936959 H -0.230837 -3.565363 3.632928 Methylamine-30water-NPT-pos-1_05370 FINAL SINGLE POINT ENERGY -95.737382690413 Magnitude (Debye) : 1.27971 N 1.531008 -2.374757 4.036409 H 2.077857 -1.703833 3.520971 H 0.901084 -1.979249 4.717612 C 0.708854 -3.298398 3.201581 H 0.542138 -2.748091 2.292642 H 1.252665 -4.225076 2.942893 H -0.220609 -3.556690 3.639227 Methylamine-30water-NPT-pos-1_05371 FINAL SINGLE POINT ENERGY -95.737495894476 Magnitude (Debye) : 1.28566 N 1.537458 -2.370373 4.039660 H 2.078080 -1.693072 3.516944 H 0.896134 -1.994126 4.732539 C 0.715305 -3.298101 3.199072 H 0.531872 -2.767110 2.293325 H 1.247129 -4.231328 2.950454 H -0.215905 -3.547880 3.652447 Methylamine-30water-NPT-pos-1_05372 FINAL SINGLE POINT ENERGY -95.738154052804 Magnitude (Debye) : 1.28763 N 1.543256 -2.366951 4.043460 H 2.074924 -1.682924 3.513309 H 0.894016 -2.003291 4.743508 C 0.722974 -3.297576 3.196388 H 0.518287 -2.783541 2.285141 H 1.241304 -4.232952 2.959402 H -0.215052 -3.538744 3.671554 Methylamine-30water-NPT-pos-1_05373 FINAL SINGLE POINT ENERGY -95.739046978660 Magnitude (Debye) : 1.28735 N 1.548314 -2.364409 4.047668 H 2.067608 -1.674003 3.511275 H 0.896168 -2.007101 4.748886 C 0.731396 -3.296767 3.193876 H 0.502202 -2.796829 2.268726 H 1.236388 -4.231340 2.969192 H -0.214405 -3.528646 3.694146 Methylamine-30water-NPT-pos-1_05374 FINAL SINGLE POINT ENERGY -95.739735201194 Magnitude (Debye) : 1.28936 N 1.552602 -2.362694 4.052086 H 2.056205 -1.666399 3.511372 H 0.902636 -2.005600 4.748413 C 0.739987 -3.295446 3.191697 H 0.485109 -2.807968 2.247711 H 1.233838 -4.228612 2.979074 H -0.210101 -3.516994 3.717288 Methylamine-30water-NPT-pos-1_05375 FINAL SINGLE POINT ENERGY -95.740101407539 Magnitude (Debye) : 1.29935 N 1.556165 -2.361795 4.056471 H 2.041648 -1.659621 3.513348 H 0.911983 -1.998507 4.743302 C 0.748207 -3.293324 3.189860 H 0.468943 -2.818582 2.227147 H 1.234962 -4.226861 2.988270 H -0.199436 -3.503596 3.738325 Methylamine-30water-NPT-pos-1_05376 FINAL SINGLE POINT ENERGY -95.740399405723 Magnitude (Debye) : 1.32180 N 1.559111 -2.361726 4.060582 H 2.025488 -1.652781 3.516323 H 0.921704 -1.985397 4.735807 C 0.755691 -3.290196 3.188306 H 0.455635 -2.829985 2.211666 H 1.240466 -4.227250 2.996188 H -0.181531 -3.488801 3.755431 Methylamine-30water-NPT-pos-1_05377 FINAL SINGLE POINT ENERGY -95.740842057370 Magnitude (Debye) : 1.35790 N 1.561579 -2.362471 4.064230 H 2.009491 -1.645011 3.519168 H 0.929150 -1.966105 4.728267 C 0.762321 -3.286044 3.186976 H 0.446714 -2.842674 2.204302 H 1.250177 -4.229420 3.002557 H -0.157491 -3.473494 3.767905 Methylamine-30water-NPT-pos-1_05378 FINAL SINGLE POINT ENERGY -95.741230929206 Magnitude (Debye) : 1.40460 N 1.563683 -2.363917 4.067336 H 1.995192 -1.635969 3.520992 H 0.932707 -1.941302 4.721916 C 0.768228 -3.281048 3.185843 H 0.443052 -2.856194 2.205980 H 1.263129 -4.231615 3.007422 H -0.130240 -3.459020 3.776277 Methylamine-30water-NPT-pos-1_05379 FINAL SINGLE POINT ENERGY -95.741055420279 Magnitude (Debye) : 1.45532 N 1.565471 -2.365791 4.069944 H 1.983613 -1.626199 3.521499 H 0.932494 -1.912886 4.716249 C 0.773738 -3.275521 3.184942 H 0.444712 -2.869175 2.215381 H 1.277944 -4.231453 3.011006 H -0.104001 -3.447003 3.782133 Methylamine-30water-NPT-pos-1_05380 FINAL SINGLE POINT ENERGY -95.740127371241 Magnitude (Debye) : 1.50192 N 1.566930 -2.367677 4.072165 H 1.975267 -1.617096 3.521007 H 0.930048 -1.883775 4.709489 C 0.779261 -3.269827 3.184408 H 0.450912 -2.879484 2.229087 H 1.293309 -4.226856 3.013564 H -0.083234 -3.439071 3.787527 Methylamine-30water-NPT-pos-1_05381 FINAL SINGLE POINT ENERGY -95.739020778236 Magnitude (Debye) : 1.53737 N 1.568023 -2.369097 4.074098 H 1.970389 -1.610450 3.520155 H 0.927323 -1.857155 4.699711 C 0.785130 -3.264301 3.184506 H 0.460161 -2.884567 2.242239 H 1.308329 -4.216756 3.015264 H -0.071119 -3.436470 3.793935 Methylamine-30water-NPT-pos-1_05382 FINAL SINGLE POINT ENERGY -95.738605059361 Magnitude (Debye) : 1.55758 N 1.568732 -2.369632 4.075798 H 1.969209 -1.607843 3.519494 H 0.925741 -1.835621 4.685823 C 0.791457 -3.259194 3.185598 H 0.470727 -2.882108 2.250056 H 1.322729 -4.201420 3.016115 H -0.068264 -3.439728 3.801281 Methylamine-30water-NPT-pos-1_05383 FINAL SINGLE POINT ENERGY -95.739185849912 Magnitude (Debye) : 1.56174 N 1.569073 -2.369005 4.077266 H 1.972122 -1.610167 3.519184 H 0.925660 -1.820578 4.668017 C 0.798065 -3.254605 3.187983 H 0.481385 -2.870909 2.250002 H 1.336885 -4.182411 3.015905 H -0.072582 -3.448521 3.807765 Methylamine-30water-NPT-pos-1_05384 FINAL SINGLE POINT ENERGY -95.740222492220 Magnitude (Debye) : 1.55159 N 1.569116 -2.367129 4.078470 H 1.979698 -1.617419 3.518891 H 0.926243 -1.811937 4.647778 C 0.804549 -3.250449 3.191710 H 0.491950 -2.851502 2.243225 H 1.351679 -4.162197 3.014185 H -0.080399 -3.461835 3.810685 Methylamine-30water-NPT-pos-1_05385 FINAL SINGLE POINT ENERGY -95.741043400795 Magnitude (Debye) : 1.53063 N 1.568981 -2.364104 4.079364 H 1.992552 -1.628792 3.517918 H 0.925646 -1.808148 4.627564 C 0.810437 -3.246511 3.196542 H 0.503115 -2.825985 2.233937 H 1.368136 -4.143404 3.010353 H -0.087901 -3.478296 3.807571 Methylamine-30water-NPT-pos-1_05386 FINAL SINGLE POINT ENERGY -95.741598915319 Magnitude (Debye) : 1.50372 N 1.568824 -2.360166 4.079926 H 2.011089 -1.643037 3.515539 H 0.921634 -1.806665 4.610130 C 0.815377 -3.242575 3.202058 H 0.515791 -2.797224 2.227313 H 1.386906 -4.127867 3.003863 H -0.092180 -3.496512 3.796993 Methylamine-30water-NPT-pos-1_05387 FINAL SINGLE POINT ENERGY -95.742228278389 Magnitude (Debye) : 1.47637 N 1.568788 -2.355578 4.080192 H 2.035172 -1.658964 3.511432 H 0.912658 -1.804908 4.597534 C 0.819252 -3.238534 3.207775 H 0.530528 -2.768023 2.227573 H 1.407787 -4.115900 2.994472 H -0.091772 -3.515358 3.778896 Methylamine-30water-NPT-pos-1_05388 FINAL SINGLE POINT ENERGY -95.742853017996 Magnitude (Debye) : 1.45340 N 1.568936 -2.350520 4.080286 H 2.063841 -1.675860 3.506006 H 0.898981 -1.801333 4.590215 C 0.822225 -3.234420 3.213220 H 0.547261 -2.740564 2.236979 H 1.429639 -4.106253 2.982391 H -0.086839 -3.534170 3.754588 Methylamine-30water-NPT-pos-1_05389 FINAL SINGLE POINT ENERGY -95.742883163263 Magnitude (Debye) : 1.43718 N 1.569233 -2.345039 4.080401 H 2.095268 -1.693570 3.500419 H 0.883013 -1.795849 4.586827 C 0.824686 -3.230344 3.217970 H 0.565285 -2.716110 2.255539 H 1.450743 -4.096780 2.968243 H -0.079072 -3.552841 3.726486 Methylamine-30water-NPT-pos-1_05390 FINAL SINGLE POINT ENERGY -95.741924287694 Magnitude (Debye) : 1.42668 N 1.569577 -2.339102 4.080753 H 2.127062 -1.712224 3.496228 H 0.868432 -1.789287 4.585008 C 0.827150 -3.226433 3.221704 H 0.583338 -2.694846 2.281059 H 1.469404 -4.085371 2.952865 H -0.071205 -3.571768 3.697624 Methylamine-30water-NPT-pos-1_05391 FINAL SINGLE POINT ENERGY -95.740264973364 Magnitude (Debye) : 1.41805 N 1.569869 -2.332686 4.081531 H 2.156822 -1.731814 3.494866 H 0.858768 -1.782496 4.582461 C 0.830117 -3.222792 3.224261 H 0.599733 -2.675868 2.309478 H 1.484468 -4.070669 2.937086 H -0.066003 -3.591541 3.670925 Methylamine-30water-NPT-pos-1_05392 FINAL SINGLE POINT ENERGY -95.738603058722 Magnitude (Debye) : 1.40663 N 1.570066 -2.325855 4.082882 H 2.182685 -1.751875 3.497182 H 0.856265 -1.775678 4.577754 C 0.833919 -3.219509 3.225671 H 0.612577 -2.657427 2.335655 H 1.495624 -4.052418 2.921519 H -0.064940 -3.612398 3.648429 Methylamine-30water-NPT-pos-1_05393 FINAL SINGLE POINT ENERGY -95.737461869013 Magnitude (Debye) : 1.38925 N 1.570191 -2.318793 4.084896 H 2.203727 -1.771379 3.503200 H 0.861296 -1.768086 4.570660 C 0.838612 -3.216643 3.226103 H 0.620126 -2.637657 2.354823 H 1.503486 -4.031486 2.906427 H -0.067340 -3.633740 3.630889 Methylamine-30water-NPT-pos-1_05394 FINAL SINGLE POINT ENERGY -95.736858588236 Magnitude (Debye) : 1.36574 N 1.570337 -2.311802 4.087612 H 2.220113 -1.788851 3.512109 H 0.872311 -1.758043 4.562140 C 0.843979 -3.214158 3.225725 H 0.621221 -2.615697 2.364370 H 1.509471 -4.009640 2.891674 H -0.070646 -3.654109 3.617967 Methylamine-30water-NPT-pos-1_05395 FINAL SINGLE POINT ENERGY -95.736567469195 Magnitude (Debye) : 1.33915 N 1.570637 -2.305255 4.091021 H 2.232915 -1.802648 3.522508 H 0.886328 -1.743281 4.553953 C 0.849629 -3.211853 3.224581 H 0.615620 -2.592509 2.364854 H 1.515462 -3.989067 2.876789 H -0.071589 -3.671660 3.608807 Methylamine-30water-NPT-pos-1_05396 FINAL SINGLE POINT ENERGY -95.736629343436 Magnitude (Debye) : 1.31518 N 1.571215 -2.299511 4.095087 H 2.243618 -1.811367 3.532853 H 0.900112 -1.721774 4.547820 C 0.855147 -3.209393 3.222584 H 0.604005 -2.570656 2.359411 H 1.523252 -3.971678 2.861217 H -0.067410 -3.684803 3.602583 Methylamine-30water-NPT-pos-1_05397 FINAL SINGLE POINT ENERGY -95.737309425194 Magnitude (Debye) : 1.30073 N 1.572121 -2.294791 4.099779 H 2.253408 -1.814270 3.542011 H 0.911740 -1.692933 4.544372 C 0.860235 -3.206414 3.219583 H 0.587698 -2.553224 2.352137 H 1.533886 -3.958387 2.844671 H -0.056628 -3.692676 3.598826 Methylamine-30water-NPT-pos-1_05398 FINAL SINGLE POINT ENERGY -95.738513695235 Magnitude (Debye) : 1.30186 N 1.573305 -2.291079 4.105077 H 2.262597 -1.811548 3.549661 H 0.921476 -1.658418 4.542589 C 0.864794 -3.202626 3.215423 H 0.568295 -2.542731 2.346626 H 1.547244 -3.948704 2.827424 H -0.039331 -3.695392 3.597555 Methylamine-30water-NPT-pos-1_05399 FINAL SINGLE POINT ENERGY -95.739817067954 Magnitude (Debye) : 1.32150 N 1.574666 -2.288140 4.110939 H 2.270542 -1.804284 3.556307 H 0.931172 -1.621806 4.540296 C 0.868940 -3.197849 3.209988 H 0.547347 -2.540485 2.345190 H 1.562124 -3.940949 2.810311 H -0.017114 -3.694059 3.599292 Methylamine-30water-NPT-pos-1_05400 FINAL SINGLE POINT ENERGY -95.740980144669 Magnitude (Debye) : 1.35835 N 1.576127 -2.285623 4.117262 H 2.276118 -1.794126 3.562903 H 0.942815 -1.587308 4.535267 C 0.872936 -3.192011 3.203243 H 0.526103 -2.546349 2.348581 H 1.576780 -3.932932 2.794452 H 0.007342 -3.690590 3.604940 Methylamine-30water-NPT-pos-1_05401 FINAL SINGLE POINT ENERGY -95.742095138575 Magnitude (Debye) : 1.40708 N 1.577670 -2.283188 4.123874 H 2.278420 -1.782819 3.570335 H 0.957346 -1.558453 4.526133 C 0.877095 -3.185133 3.195283 H 0.505288 -2.558730 2.355956 H 1.589583 -3.922702 2.780862 H 0.031119 -3.687220 3.615477 Methylamine-30water-NPT-pos-1_05402 FINAL SINGLE POINT ENERGY -95.743154801436 Magnitude (Debye) : 1.45984 N 1.579334 -2.280593 4.130550 H 2.277333 -1.771819 3.579016 H 0.974164 -1.537248 4.512777 C 0.881657 -3.177348 3.186394 H 0.484917 -2.574754 2.365024 H 1.599514 -3.909088 2.770144 H 0.052222 -3.685771 3.631417 Methylamine-30water-NPT-pos-1_05403 FINAL SINGLE POINT ENERGY -95.743821773253 Magnitude (Debye) : 1.50840 N 1.581203 -2.277751 4.137043 H 2.273766 -1.762062 3.588723 H 0.991150 -1.523797 4.496317 C 0.886701 -3.168901 3.177075 H 0.464279 -2.590748 2.372546 H 1.606440 -3.891946 2.762319 H 0.070465 -3.686990 3.652245 Methylamine-30water-NPT-pos-1_05404 FINAL SINGLE POINT ENERGY -95.743806639839 Magnitude (Debye) : 1.54615 N 1.583383 -2.274729 4.143113 H 2.269517 -1.753901 3.598682 H 1.005055 -1.516374 4.478807 C 0.892121 -3.160094 3.167972 H 0.442286 -2.603155 2.375401 H 1.611162 -3.872168 2.756780 H 0.087439 -3.690385 3.676211 Methylamine-30water-NPT-pos-1_05405 FINAL SINGLE POINT ENERGY -95.743305527552 Magnitude (Debye) : 1.56921 N 1.585974 -2.271701 4.148555 H 2.266807 -1.747222 3.607860 H 1.012288 -1.512115 4.462645 C 0.897654 -3.151160 3.159712 H 0.418293 -2.609695 2.372066 H 1.615245 -3.851434 2.752369 H 0.105567 -3.694649 3.700668 Methylamine-30water-NPT-pos-1_05406 FINAL SINGLE POINT ENERGY -95.742828640600 Magnitude (Debye) : 1.57677 N 1.589027 -2.268821 4.153213 H 2.267589 -1.741681 3.615407 H 1.010154 -1.508447 4.449756 C 0.902939 -3.142180 3.152731 H 0.392915 -2.610086 2.363598 H 1.620571 -3.831701 2.747612 H 0.126959 -3.698348 3.722752 Methylamine-30water-NPT-pos-1_05407 FINAL SINGLE POINT ENERGY -95.742612884892 Magnitude (Debye) : 1.57109 N 1.592490 -2.266086 4.156989 H 2.272876 -1.737017 3.621083 H 0.998104 -1.504645 4.440895 C 0.907621 -3.133102 3.147201 H 0.368145 -2.605733 2.353224 H 1.628642 -3.814474 2.741127 H 0.152652 -3.700478 3.740050 Methylamine-30water-NPT-pos-1_05408 FINAL SINGLE POINT ENERGY -95.742494791084 Magnitude (Debye) : 1.55708 N 1.596204 -2.263295 4.159831 H 2.282409 -1.733229 3.625434 H 0.978149 -1.502279 4.435551 C 0.911492 -3.123847 3.143067 H 0.346647 -2.598719 2.344904 H 1.639883 -3.800137 2.732061 H 0.182327 -3.700809 3.751065 Methylamine-30water-NPT-pos-1_05409 FINAL SINGLE POINT ENERGY -95.742249586093 Magnitude (Debye) : 1.54079 N 1.599950 -2.260135 4.161711 H 2.294834 -1.730529 3.629604 H 0.954055 -1.504122 4.432490 C 0.914583 -3.114388 3.140128 H 0.330829 -2.590865 2.341929 H 1.653370 -3.787738 2.720323 H 0.214361 -3.700020 3.755478 Methylamine-30water-NPT-pos-1_05410 FINAL SINGLE POINT ENERGY -95.741913463381 Magnitude (Debye) : 1.52726 N 1.603516 -2.256324 4.162613 H 2.308273 -1.729087 3.634873 H 0.929953 -1.512529 4.430440 C 0.917163 -3.104768 3.138106 H 0.322184 -2.583196 2.346154 H 1.667195 -3.775404 2.706467 H 0.246115 -3.699644 3.754156 Methylamine-30water-NPT-pos-1_05411 FINAL SINGLE POINT ENERGY -95.741730801248 Magnitude (Debye) : 1.51859 N 1.606736 -2.251713 4.162540 H 2.320952 -1.728757 3.642193 H 0.909166 -1.528348 4.428573 C 0.919666 -3.095069 3.136727 H 0.320942 -2.575756 2.357736 H 1.679217 -3.761087 2.691338 H 0.274494 -3.701760 3.748845 Methylamine-30water-NPT-pos-1_05412 FINAL SINGLE POINT ENERGY -95.741808517868 Magnitude (Debye) : 1.51336 N 1.609514 -2.246342 4.161529 H 2.331684 -1.728933 3.651894 H 0.893510 -1.550532 4.426731 C 0.922566 -3.085418 3.135814 H 0.325956 -2.567592 2.375174 H 1.687773 -3.743246 2.675713 H 0.296793 -3.708337 3.741487 Methylamine-30water-NPT-pos-1_05413 FINAL SINGLE POINT ENERGY -95.741941392518 Magnitude (Debye) : 1.50766 N 1.611837 -2.240441 4.159671 H 2.340080 -1.728541 3.663622 H 0.882998 -1.576262 4.425494 C 0.926268 -3.076018 3.135365 H 0.334803 -2.556908 2.395601 H 1.692120 -3.721243 2.660058 H 0.311601 -3.720348 3.733317 Methylamine-30water-NPT-pos-1_05414 FINAL SINGLE POINT ENERGY -95.741849317062 Magnitude (Debye) : 1.49719 N 1.613770 -2.234384 4.157102 H 2.346484 -1.726196 3.676469 H 0.875972 -1.601472 4.426072 C 0.931005 -3.067154 3.135558 H 0.344276 -2.541488 2.415493 H 1.692588 -3.695443 2.644390 H 0.319287 -3.737120 3.724290 Methylamine-30water-NPT-pos-1_05415 FINAL SINGLE POINT ENERGY -95.741653508054 Magnitude (Debye) : 1.47890 N 1.615422 -2.228588 4.153993 H 2.351637 -1.720488 3.689269 H 0.869887 -1.621888 4.429943 C 0.936780 -3.059112 3.136630 H 0.351396 -2.519544 2.431896 H 1.690502 -3.667087 2.628242 H 0.321706 -3.756412 3.713269 Methylamine-30water-NPT-pos-1_05416 FINAL SINGLE POINT ENERGY -95.741698731537 Magnitude (Debye) : 1.45193 N 1.616876 -2.223381 4.150547 H 2.356140 -1.710361 3.700968 H 0.862832 -1.634445 4.438213 C 0.943349 -3.052042 3.138689 H 0.354626 -2.490771 2.443768 H 1.687857 -3.637940 2.610756 H 0.321387 -3.775193 3.698792 Methylamine-30water-NPT-pos-1_05417 FINAL SINGLE POINT ENERGY -95.741913859858 Magnitude (Debye) : 1.41810 N 1.618129 -2.218887 4.147000 H 2.359939 -1.695473 3.710943 H 0.854975 -1.638396 4.450976 C 0.950281 -3.045884 3.141605 H 0.354452 -2.456897 2.452396 H 1.686730 -3.609768 2.590983 H 0.320711 -3.790593 3.679842 Methylamine-30water-NPT-pos-1_05418 FINAL SINGLE POINT ENERGY -95.741895250002 Magnitude (Debye) : 1.38237 N 1.619098 -2.215014 4.143627 H 2.362129 -1.676362 3.719090 H 0.848700 -1.635293 4.467144 C 0.957107 -3.040398 3.145009 H 0.352828 -2.421203 2.460507 H 1.688534 -3.583730 2.568394 H 0.321395 -3.800621 3.656284 Methylamine-30water-NPT-pos-1_05419 FINAL SINGLE POINT ENERGY -95.741517633352 Magnitude (Debye) : 1.35225 N 1.619701 -2.211535 4.140711 H 2.361241 -1.654325 3.725654 H 0.847264 -1.627917 4.484889 C 0.963479 -3.035270 3.148376 H 0.352038 -2.387402 2.470827 H 1.693457 -3.559990 2.543379 H 0.324240 -3.804545 3.628961 Methylamine-30water-NPT-pos-1_05420 FINAL SINGLE POINT ENERGY -95.741002862885 Magnitude (Debye) : 1.33560 N 1.619929 -2.208195 4.138510 H 2.355850 -1.631059 3.730915 H 0.853145 -1.619069 4.502348 C 0.969251 -3.030185 3.151110 H 0.353794 -2.358617 2.485079 H 1.700448 -3.537790 2.517386 H 0.329089 -3.803008 3.599563 Methylamine-30water-NPT-pos-1_05421 FINAL SINGLE POINT ENERGY -95.740610950168 Magnitude (Debye) : 1.33778 N 1.619879 -2.204795 4.137243 H 2.345190 -1.608217 3.734920 H 0.867012 -1.610773 4.518214 C 0.974465 -3.024861 3.152640 H 0.358784 -2.336786 2.503606 H 1.707770 -3.515934 2.492575 H 0.334936 -3.797892 3.570356 Methylamine-30water-NPT-pos-1_05422 FINAL SINGLE POINT ENERGY -95.740377046696 Magnitude (Debye) : 1.35953 N 1.619743 -2.201254 4.137079 H 2.329526 -1.587048 3.737348 H 0.887410 -1.603909 4.532084 C 0.979284 -3.019071 3.152528 H 0.366550 -2.322401 2.525383 H 1.713751 -3.493368 2.471171 H 0.340286 -3.791863 3.543762 Methylamine-30water-NPT-pos-1_05423 FINAL SINGLE POINT ENERGY -95.740132821222 Magnitude (Debye) : 1.39657 N 1.619778 -2.197625 4.138127 H 2.310186 -1.568172 3.737525 H 0.911003 -1.598163 4.544579 C 0.983899 -3.012694 3.150553 H 0.375509 -2.314441 2.548206 H 1.717370 -3.469564 2.454854 H 0.343796 -3.787532 3.521842 Methylamine-30water-NPT-pos-1_05424 FINAL SINGLE POINT ENERGY -95.739758939880 Magnitude (Debye) : 1.44096 N 1.620259 -2.194067 4.140418 H 2.289256 -1.551593 3.734574 H 0.933386 -1.592365 4.557119 C 0.988437 -3.005755 3.146767 H 0.383151 -2.310539 2.569040 H 1.718568 -3.444675 2.444334 H 0.345018 -3.786462 3.505813 Methylamine-30water-NPT-pos-1_05425 FINAL SINGLE POINT ENERGY -95.739418871888 Magnitude (Debye) : 1.48367 N 1.621408 -2.190759 4.143913 H 2.268989 -1.536945 3.727705 H 0.950437 -1.585326 4.571243 C 0.992891 -2.998423 3.141476 H 0.386537 -2.307554 2.584646 H 1.718315 -3.419512 2.439162 H 0.344799 -3.788559 3.495826 Methylamine-30water-NPT-pos-1_05426 FINAL SINGLE POINT ENERGY -95.739434164954 Magnitude (Debye) : 1.51716 N 1.623319 -2.187788 4.148531 H 2.251104 -1.523910 3.716624 H 0.959843 -1.576944 4.587664 C 0.997087 -2.990914 3.135149 H 0.383251 -2.302697 2.592537 H 1.718452 -3.395377 2.437788 H 0.345014 -3.792276 3.491118 Methylamine-30water-NPT-pos-1_05427 FINAL SINGLE POINT ENERGY -95.739860056334 Magnitude (Debye) : 1.53747 N 1.625942 -2.185080 4.154167 H 2.236306 -1.512620 3.701870 H 0.961834 -1.568767 4.605683 C 1.000695 -2.983350 3.128276 H 0.372525 -2.294820 2.591919 H 1.721237 -3.373738 2.437962 H 0.347831 -3.795411 3.490396 Methylamine-30water-NPT-pos-1_05428 FINAL SINGLE POINT ENERGY -95.740432012263 Magnitude (Debye) : 1.54514 N 1.629118 -2.182433 4.160674 H 2.224293 -1.503731 3.684895 H 0.958600 -1.563429 4.623474 C 1.003313 -2.975684 3.121242 H 0.355807 -2.284967 2.583992 H 1.728557 -3.355763 2.437508 H 0.354966 -3.795985 3.492235 Methylamine-30water-NPT-pos-1_05429 FINAL SINGLE POINT ENERGY -95.740984669933 Magnitude (Debye) : 1.54475 N 1.632645 -2.179612 4.167830 H 2.214221 -1.498096 3.667803 H 0.952973 -1.563465 4.638955 C 1.004611 -2.967752 3.114258 H 0.336236 -2.275691 2.571315 H 1.741013 -3.341847 2.435245 H 0.367228 -3.792845 3.495385 Methylamine-30water-NPT-pos-1_05430 FINAL SINGLE POINT ENERGY -95.741511258790 Magnitude (Debye) : 1.54304 N 1.636334 -2.176461 4.175339 H 2.205289 -1.496269 3.652876 H 0.947270 -1.570323 4.650619 C 1.004481 -2.959384 3.107371 H 0.317466 -2.269762 2.556799 H 1.757423 -3.331431 2.431502 H 0.384364 -3.785957 3.498974 Methylamine-30water-NPT-pos-1_05431 FINAL SINGLE POINT ENERGY -95.741957244980 Magnitude (Debye) : 1.54608 N 1.640034 -2.172964 4.182864 H 2.197180 -1.498089 3.642082 H 0.942637 -1.583938 4.658012 C 1.003082 -2.950477 3.100530 H 0.302600 -2.269129 2.542901 H 1.775162 -3.323244 2.427823 H 0.405117 -3.776432 3.502608 Methylamine-30water-NPT-pos-1_05432 FINAL SINGLE POINT ENERGY -95.742174457178 Magnitude (Debye) : 1.55668 N 1.643641 -2.169256 4.190064 H 2.190244 -1.502493 3.636712 H 0.938829 -1.602736 4.661862 C 1.000783 -2.941011 3.093678 H 0.293545 -2.274429 2.531206 H 1.791099 -3.315806 2.426104 H 0.427491 -3.766287 3.506360 Methylamine-30water-NPT-pos-1_05433 FINAL SINGLE POINT ENERGY -95.742035575966 Magnitude (Debye) : 1.57312 N 1.647096 -2.165600 4.196625 H 2.185443 -1.507574 3.637210 H 0.934408 -1.624023 4.663869 C 0.998063 -2.931055 3.086834 H 0.290706 -2.284864 2.522238 H 1.802602 -3.307891 2.427751 H 0.449220 -3.757884 3.510574 Methylamine-30water-NPT-pos-1_05434 FINAL SINGLE POINT ENERGY -95.741582928133 Magnitude (Debye) : 1.58990 N 1.650346 -2.162310 4.202295 H 2.184081 -1.510904 3.643251 H 0.927448 -1.644742 4.666143 C 0.995407 -2.920788 3.080150 H 0.292900 -2.298293 2.515423 H 1.808199 -3.298803 2.433189 H 0.468376 -3.753100 3.515511 Methylamine-30water-NPT-pos-1_05435 FINAL SINGLE POINT ENERGY -95.740982061827 Magnitude (Debye) : 1.60026 N 1.653295 -2.159648 4.206914 H 2.187331 -1.510110 3.654115 H 0.916740 -1.662491 4.670323 C 0.993231 -2.910515 3.073946 H 0.297536 -2.311551 2.509212 H 1.807900 -3.288498 2.441702 H 0.483856 -3.752539 3.520959 Methylamine-30water-NPT-pos-1_05436 FINAL SINGLE POINT ENERGY -95.740386696272 Magnitude (Debye) : 1.59887 N 1.655764 -2.157730 4.210432 H 2.195673 -1.503631 3.669245 H 0.902895 -1.676273 4.676846 C 0.991810 -2.900624 3.068680 H 0.301272 -2.321156 2.501572 H 1.803206 -3.277578 2.451537 H 0.495486 -3.755263 3.526081 Methylamine-30water-NPT-pos-1_05437 FINAL SINGLE POINT ENERGY -95.740008783206 Magnitude (Debye) : 1.58345 N 1.657520 -2.156493 4.212877 H 2.208458 -1.491316 3.688674 H 0.888437 -1.686470 4.684872 C 0.991236 -2.891468 3.064831 H 0.301290 -2.324410 2.490939 H 1.796782 -3.267144 2.460216 H 0.503711 -3.759202 3.529618 Methylamine-30water-NPT-pos-1_05438 FINAL SINGLE POINT ENERGY -95.740086492855 Magnitude (Debye) : 1.55456 N 1.658354 -2.155744 4.214307 H 2.223921 -1.474546 3.712980 H 0.876742 -1.694163 4.692928 C 0.991387 -2.883230 3.062732 H 0.296699 -2.320473 2.477282 H 1.791665 -3.258440 2.465150 H 0.509141 -3.761963 3.530308 Methylamine-30water-NPT-pos-1_05439 FINAL SINGLE POINT ENERGY -95.740692417001 Magnitude (Debye) : 1.51509 N 1.658154 -2.155239 4.214782 H 2.239665 -1.455757 3.742795 H 0.870654 -1.700389 4.699721 C 0.992014 -2.875894 3.062441 H 0.289024 -2.310588 2.462453 H 1.790089 -3.252328 2.464490 H 0.512224 -3.761590 3.527288 Methylamine-30water-NPT-pos-1_05440 FINAL SINGLE POINT ENERGY -95.741698925063 Magnitude (Debye) : 1.46993 N 1.656928 -2.154774 4.214378 H 2.253392 -1.437654 3.778226 H 0.871502 -1.705710 4.704715 C 0.992895 -2.869317 3.063723 H 0.281352 -2.297270 2.449447 H 1.792450 -3.248820 2.457898 H 0.513085 -3.757052 3.520334 Methylamine-30water-NPT-pos-1_05441 FINAL SINGLE POINT ENERGY -95.742801974701 Magnitude (Debye) : 1.42517 N 1.654803 -2.154234 4.213189 H 2.263528 -1.422472 3.818497 H 0.878716 -1.710072 4.708360 C 0.993967 -2.863318 3.066127 H 0.276927 -2.283142 2.441227 H 1.797139 -3.247006 2.446711 H 0.511508 -3.748438 3.509917 Methylamine-30water-NPT-pos-1_05442 FINAL SINGLE POINT ENERGY -95.743693240312 Magnitude (Debye) : 1.38643 N 1.651979 -2.153616 4.211332 H 2.269585 -1.411483 3.861887 H 0.889968 -1.712889 4.712021 C 0.995327 -2.857728 3.069113 H 0.278101 -2.270102 2.439845 H 1.801393 -3.245459 2.433378 H 0.506991 -3.736884 3.497114 Methylamine-30water-NPT-pos-1_05443 FINAL SINGLE POINT ENERGY -95.744255755644 Magnitude (Debye) : 1.35691 N 1.648683 -2.153011 4.208960 H 2.272241 -1.404791 3.905903 H 0.901872 -1.713359 4.717576 C 0.997162 -2.852397 3.072172 H 0.285831 -2.258944 2.446028 H 1.802514 -3.242817 2.420561 H 0.498908 -3.724235 3.483376 Methylamine-30water-NPT-pos-1_05444 FINAL SINGLE POINT ENERGY -95.744550968024 Magnitude (Debye) : 1.33648 N 1.645095 -2.152553 4.206287 H 2.273117 -1.401468 3.947654 H 0.911215 -1.711029 4.726654 C 0.999656 -2.847230 3.074936 H 0.299548 -2.249256 2.459078 H 1.798783 -3.238218 2.410391 H 0.486794 -3.712422 3.470180 Methylamine-30water-NPT-pos-1_05445 FINAL SINGLE POINT ENERGY -95.744532336329 Magnitude (Debye) : 1.32198 N 1.641293 -2.152342 4.203618 H 2.274205 -1.400050 3.984341 H 0.916291 -1.706396 4.739722 C 1.002927 -2.842223 3.077238 H 0.317242 -2.239496 2.476972 H 1.789911 -3.231517 2.404016 H 0.470700 -3.702713 3.458657 Methylamine-30water-NPT-pos-1_05446 FINAL SINGLE POINT ENERGY -95.744001841071 Magnitude (Debye) : 1.30875 N 1.637265 -2.152367 4.201347 H 2.277070 -1.399328 4.013711 H 0.917443 -1.701084 4.755653 C 1.006960 -2.837487 3.079124 H 0.335843 -2.227293 2.496724 H 1.777119 -3.223326 2.401402 H 0.451459 -3.695192 3.449336 Methylamine-30water-NPT-pos-1_05447 FINAL SINGLE POINT ENERGY -95.742981522447 Magnitude (Debye) : 1.29229 N 1.632998 -2.152499 4.199896 H 2.282187 -1.399029 4.034281 H 0.916458 -1.697347 4.772129 C 1.011571 -2.833190 3.080797 H 0.352049 -2.210165 2.515134 H 1.762922 -3.214912 2.401354 H 0.430647 -3.688772 3.442155 Methylamine-30water-NPT-pos-1_05448 FINAL SINGLE POINT ENERGY -95.741935576361 Magnitude (Debye) : 1.26981 N 1.628559 -2.152540 4.199639 H 2.288814 -1.399921 4.045336 H 0.915369 -1.697236 4.786616 C 1.016378 -2.829449 3.082493 H 0.363570 -2.186643 2.529850 H 1.750569 -3.207926 2.401846 H 0.410226 -3.681725 3.436667 Methylamine-30water-NPT-pos-1_05449 FINAL SINGLE POINT ENERGY -95.741413750541 Magnitude (Debye) : 1.24111 N 1.624122 -2.152308 4.200838 H 2.295436 -1.403304 4.046813 H 0.915484 -1.701927 4.797272 C 1.020858 -2.826231 3.084346 H 0.370144 -2.157294 2.540165 H 1.743061 -3.203904 2.400785 H 0.392057 -3.672382 3.432320 Methylamine-30water-NPT-pos-1_05450 FINAL SINGLE POINT ENERGY -95.741505312381 Magnitude (Debye) : 1.20917 N 1.619940 -2.151719 4.203588 H 2.300453 -1.410244 4.039186 H 0.916896 -1.711386 4.803504 C 1.024480 -2.823341 3.086300 H 0.373528 -2.124803 2.546914 H 1.741988 -3.203652 2.397063 H 0.377471 -3.659694 3.428660 Methylamine-30water-NPT-pos-1_05451 FINAL SINGLE POINT ENERGY -95.741811966077 Magnitude (Debye) : 1.18002 N 1.616296 -2.150824 4.207801 H 2.302737 -1.420989 4.023385 H 0.918414 -1.724359 4.806130 C 1.026883 -2.820512 3.088116 H 0.376491 -2.093003 2.551625 H 1.746842 -3.206867 2.391307 H 0.367003 -3.643559 3.425455 Methylamine-30water-NPT-pos-1_05452 FINAL SINGLE POINT ENERGY -95.741859517044 Magnitude (Debye) : 1.16152 N 1.613464 -2.149809 4.213241 H 2.301905 -1.434740 4.000700 H 0.917899 -1.738648 4.807117 C 1.027958 -2.817483 3.089462 H 0.381652 -2.065615 2.555646 H 1.755330 -3.212294 2.385693 H 0.360277 -3.624919 3.422755 Methylamine-30water-NPT-pos-1_05453 FINAL SINGLE POINT ENERGY -95.741596130855 Magnitude (Debye) : 1.16102 N 1.611650 -2.148944 4.219589 H 2.298271 -1.449786 3.972682 H 0.913135 -1.751749 4.808783 C 1.027823 -2.814051 3.090032 H 0.390754 -2.045334 2.559684 H 1.764448 -3.218291 2.382986 H 0.356072 -3.605623 3.420862 Methylamine-30water-NPT-pos-1_05454 FINAL SINGLE POINT ENERGY -95.741296450994 Magnitude (Debye) : 1.18263 N 1.610933 -2.148490 4.226555 H 2.292497 -1.463944 3.941060 H 0.903108 -1.761704 4.812593 C 1.026732 -2.810086 3.089655 H 0.404367 -2.033371 2.563667 H 1.771576 -3.223433 2.385497 H 0.352614 -3.588014 3.420224 Methylamine-30water-NPT-pos-1_05455 FINAL SINGLE POINT ENERGY -95.741043978519 Magnitude (Debye) : 1.22517 N 1.611229 -2.148610 4.233945 H 2.285097 -1.475199 3.907733 H 0.888955 -1.767704 4.818262 C 1.024971 -2.805576 3.088349 H 0.421849 -2.029285 2.566770 H 1.775179 -3.226897 2.394416 H 0.348143 -3.574231 3.421205 Methylamine-30water-NPT-pos-1_05456 FINAL SINGLE POINT ENERGY -95.740584317737 Magnitude (Debye) : 1.28230 N 1.612343 -2.149329 4.241642 H 2.276021 -1.482269 3.874832 H 0.873725 -1.770017 4.823946 C 1.022775 -2.800663 3.086347 H 0.441438 -2.031006 2.567501 H 1.775091 -3.228646 2.409574 H 0.341566 -3.565447 3.423811 Methylamine-30water-NPT-pos-1_05457 FINAL SINGLE POINT ENERGY -95.739711936028 Magnitude (Debye) : 1.34491 N 1.614051 -2.150570 4.249534 H 2.264642 -1.484826 3.844736 H 0.861082 -1.769424 4.827339 C 1.020275 -2.795650 3.084089 H 0.460549 -2.035175 2.563912 H 1.772517 -3.229452 2.429504 H 0.332870 -3.561414 3.427519 Methylamine-30water-NPT-pos-1_05458 FINAL SINGLE POINT ENERGY -95.738758448768 Magnitude (Debye) : 1.40435 N 1.616176 -2.152207 4.257446 H 2.250169 -1.483279 3.819884 H 0.853908 -1.766642 4.826792 C 1.017473 -2.790930 3.082136 H 0.476456 -2.038024 2.554104 H 1.769728 -3.230751 2.451785 H 0.323006 -3.560605 3.431345 Methylamine-30water-NPT-pos-1_05459 FINAL SINGLE POINT ENERGY -95.738436324535 Magnitude (Debye) : 1.45490 N 1.618595 -2.154114 4.265116 H 2.232203 -1.478340 3.802399 H 0.853448 -1.762022 4.821938 C 1.014263 -2.786831 3.081016 H 0.487333 -2.036828 2.537074 H 1.769341 -3.234222 2.473698 H 0.313341 -3.560848 3.434125 Methylamine-30water-NPT-pos-1_05460 FINAL SINGLE POINT ENERGY -95.739056407851 Magnitude (Debye) : 1.49454 N 1.621233 -2.156207 4.272220 H 2.211141 -1.470603 3.793671 H 0.859062 -1.755451 4.813807 C 1.010491 -2.783500 3.081037 H 0.493145 -2.031223 2.513548 H 1.773228 -3.241122 2.493120 H 0.305048 -3.560061 3.434855 Methylamine-30water-NPT-pos-1_05461 FINAL SINGLE POINT ENERGY -95.740118187744 Magnitude (Debye) : 1.52465 N 1.624036 -2.158459 4.278422 H 2.188300 -1.460295 3.794070 H 0.868488 -1.746450 4.804561 C 1.006072 -2.780896 3.082201 H 0.495638 -2.023301 2.486084 H 1.781499 -3.251644 2.509266 H 0.298675 -3.556828 3.432957 Methylamine-30water-NPT-pos-1_05462 FINAL SINGLE POINT ENERGY -95.740954956136 Magnitude (Debye) : 1.54879 N 1.626943 -2.160887 4.283446 H 2.165759 -1.447245 3.802892 H 0.878654 -1.734505 4.796850 C 1.001095 -2.778885 3.084247 H 0.497427 -2.016406 2.458274 H 1.792298 -3.264753 2.522758 H 0.293961 -3.550701 3.428424 Methylamine-30water-NPT-pos-1_05463 FINAL SINGLE POINT ENERGY -95.741389681368 Magnitude (Debye) : 1.57080 N 1.629830 -2.163502 4.287138 H 2.145931 -1.431108 3.818596 H 0.886945 -1.719649 4.792892 C 0.995835 -2.777319 3.086797 H 0.500941 -2.013648 2.433641 H 1.802574 -3.278639 2.535013 H 0.289859 -3.542238 3.421828 Methylamine-30water-NPT-pos-1_05464 FINAL SINGLE POINT ENERGY -95.741671122172 Magnitude (Debye) : 1.59276 N 1.632480 -2.166227 4.289493 H 2.130945 -1.411868 3.839289 H 0.892357 -1.703034 4.793648 C 0.990687 -2.776072 3.089492 H 0.507783 -2.016931 2.414823 H 1.809269 -3.291440 2.547424 H 0.284761 -3.532775 3.414195 Methylamine-30water-NPT-pos-1_05465 FINAL SINGLE POINT ENERGY -95.742006231605 Magnitude (Debye) : 1.61383 N 1.634617 -2.168854 4.290629 H 2.122085 -1.390438 3.863259 H 0.895709 -1.687011 4.798644 C 0.986057 -2.775059 3.092084 H 0.518482 -2.026563 2.403137 H 1.810238 -3.301845 2.560823 H 0.276951 -3.523923 3.406765 Methylamine-30water-NPT-pos-1_05466 FINAL SINGLE POINT ENERGY -95.742366259916 Magnitude (Debye) : 1.63064 N 1.635990 -2.171057 4.290731 H 2.119547 -1.368935 3.889239 H 0.898793 -1.674547 4.806510 C 0.982269 -2.774275 3.094494 H 0.532486 -2.041190 2.398392 H 1.804729 -3.309430 2.575260 H 0.265220 -3.516888 3.400679 Methylamine-30water-NPT-pos-1_05467 FINAL SINGLE POINT ENERGY -95.742526710901 Magnitude (Debye) : 1.63851 N 1.636447 -2.172484 4.290002 H 2.122639 -1.350325 3.916259 H 0.903222 -1.668351 4.815753 C 0.979496 -2.773828 3.096834 H 0.548262 -2.057936 2.398878 H 1.793507 -3.314784 2.590014 H 0.249425 -3.511870 3.396709 Methylamine-30water-NPT-pos-1_05468 FINAL SINGLE POINT ENERGY -95.742375209401 Magnitude (Debye) : 1.63261 N 1.635963 -2.172863 4.288637 H 2.130233 -1.337582 3.943331 H 0.909640 -1.670165 4.825343 C 0.977727 -2.773918 3.099376 H 0.563596 -2.072855 2.401653 H 1.778678 -3.319437 2.603731 H 0.230638 -3.507918 3.395161 Methylamine-30water-NPT-pos-1_05469 FINAL SINGLE POINT ENERGY -95.742233351798 Magnitude (Debye) : 1.60890 N 1.634624 -2.172084 4.286804 H 2.141223 -1.332799 3.969252 H 0.917454 -1.680418 4.835008 C 0.976788 -2.774756 3.102457 H 0.576203 -2.081937 2.403405 H 1.763200 -3.325547 2.614722 H 0.210784 -3.503320 3.395973 Methylamine-30water-NPT-pos-1_05470 FINAL SINGLE POINT ENERGY -95.742640819963 Magnitude (Debye) : 1.56500 N 1.632599 -2.170240 4.284639 H 2.154823 -1.336616 3.992622 H 0.924974 -1.698215 4.845291 C 0.976403 -2.776437 3.106315 H 0.584615 -2.082612 2.401883 H 1.749966 -3.335259 2.621462 H 0.191988 -3.496276 3.398918 Methylamine-30water-NPT-pos-1_05471 FINAL SINGLE POINT ENERGY -95.743632324460 Magnitude (Debye) : 1.50129 N 1.630095 -2.167622 4.282256 H 2.170718 -1.348061 4.012004 H 0.929927 -1.721655 4.857318 C 0.976283 -2.778880 3.110935 H 0.588860 -2.074964 2.397108 H 1.740679 -3.349834 2.623218 H 0.175959 -3.485487 3.403785 Methylamine-30water-NPT-pos-1_05472 FINAL SINGLE POINT ENERGY -95.744612397233 Magnitude (Debye) : 1.42197 N 1.627295 -2.164640 4.279769 H 2.189011 -1.364823 4.026162 H 0.930361 -1.748470 4.872185 C 0.976231 -2.781860 3.116024 H 0.590354 -2.061653 2.391309 H 1.735104 -3.368992 2.620489 H 0.163594 -3.470498 3.410489 Methylamine-30water-NPT-pos-1_05473 FINAL SINGLE POINT ENERGY -95.744981854830 Magnitude (Debye) : 1.33510 N 1.624295 -2.161719 4.277325 H 2.209917 -1.383996 4.034329 H 0.925693 -1.776750 4.890098 C 0.976204 -2.785103 3.121111 H 0.591133 -2.046625 2.387649 H 1.731290 -3.390957 2.614912 H 0.154813 -3.451790 3.419105 Methylamine-30water-NPT-pos-1_05474 FINAL SINGLE POINT ENERGY -95.744574626594 Magnitude (Debye) : 1.25031 N 1.621101 -2.159182 4.275126 H 2.233213 -1.403124 4.036435 H 0.917265 -1.805287 4.909778 C 0.976287 -2.788357 3.125709 H 0.593050 -2.033653 2.388834 H 1.726571 -3.413176 2.608688 H 0.148622 -3.430657 3.429855 Methylamine-30water-NPT-pos-1_05475 FINAL SINGLE POINT ENERGY -95.743629431573 Magnitude (Debye) : 1.17556 N 1.617698 -2.157205 4.273408 H 2.257696 -1.421067 4.033210 H 0.907871 -1.833328 4.928723 C 0.976616 -2.791427 3.129441 H 0.597295 -2.025400 2.396296 H 1.718641 -3.433218 2.603898 H 0.143412 -3.408882 3.443020 Methylamine-30water-NPT-pos-1_05476 FINAL SINGLE POINT ENERGY -95.742539259517 Magnitude (Debye) : 1.11508 N 1.614135 -2.155845 4.272381 H 2.281112 -1.438079 4.026070 H 0.900548 -1.860082 4.944177 C 0.977296 -2.794193 3.132118 H 0.604232 -2.023000 2.409921 H 1.706232 -3.449431 2.602008 H 0.137520 -3.388248 3.458769 Methylamine-30water-NPT-pos-1_05477 FINAL SINGLE POINT ENERGY -95.741512355472 Magnitude (Debye) : 1.06960 N 1.610561 -2.155109 4.272170 H 2.300733 -1.455123 4.016777 H 0.897405 -1.884392 4.954176 C 0.978323 -2.796635 3.133771 H 0.613369 -2.025919 2.428051 H 1.689370 -3.461299 2.603617 H 0.129906 -3.370016 3.476931 Methylamine-30water-NPT-pos-1_05478 FINAL SINGLE POINT ENERGY -95.740379437812 Magnitude (Debye) : 1.03785 N 1.607202 -2.155030 4.272783 H 2.314264 -1.472942 4.007046 H 0.898946 -1.904697 4.958204 C 0.979550 -2.798833 3.134664 H 0.623442 -2.032029 2.447674 H 1.669359 -3.469549 2.608386 H 0.120624 -3.354620 3.496809 Methylamine-30water-NPT-pos-1_05479 FINAL SINGLE POINT ENERGY -95.738899241302 Magnitude (Debye) : 1.01793 N 1.604317 -2.155705 4.274124 H 2.320613 -1.491404 3.998216 H 0.903934 -1.919179 4.957385 C 0.980696 -2.800937 3.135248 H 0.632656 -2.038046 2.464932 H 1.648544 -3.476051 2.615134 H 0.110765 -3.341757 3.517186 Methylamine-30water-NPT-pos-1_05480 FINAL SINGLE POINT ENERGY -95.737335883615 Magnitude (Debye) : 1.00829 N 1.602141 -2.157311 4.276029 H 2.320269 -1.509267 3.991047 H 0.909785 -1.926023 4.954155 C 0.981409 -2.803093 3.136063 H 0.639213 -2.040585 2.476114 H 1.629782 -3.483356 2.622169 H 0.101929 -3.330756 3.536536 Methylamine-30water-NPT-pos-1_05481 FINAL SINGLE POINT ENERGY -95.736481517605 Magnitude (Debye) : 1.00850 N 1.600818 -2.160064 4.278337 H 2.315203 -1.524362 3.985642 H 0.913577 -1.923763 4.951265 C 0.981336 -2.805347 3.137547 H 0.642049 -2.037728 2.479006 H 1.615566 -3.493809 2.627905 H 0.095529 -3.320996 3.553344 Methylamine-30water-NPT-pos-1_05482 FINAL SINGLE POINT ENERGY -95.736794767639 Magnitude (Debye) : 1.01980 N 1.600338 -2.164155 4.280959 H 2.308201 -1.534165 3.981583 H 0.913490 -1.911709 4.950321 C 0.980212 -2.807612 3.139876 H 0.641356 -2.030186 2.473811 H 1.607068 -3.508425 2.631595 H 0.092270 -3.312186 3.566400 Methylamine-30water-NPT-pos-1_05483 FINAL SINGLE POINT ENERGY -95.737866005860 Magnitude (Debye) : 1.04468 N 1.600539 -2.169647 4.283925 H 2.301686 -1.536767 3.978314 H 0.909870 -1.890285 4.950713 C 0.977928 -2.809717 3.142918 H 0.638449 -2.021028 2.462902 H 1.603680 -3.526243 2.633735 H 0.091904 -3.304476 3.575000 Methylamine-30water-NPT-pos-1_05484 FINAL SINGLE POINT ENERGY -95.738994611297 Magnitude (Debye) : 1.08537 N 1.601209 -2.176403 4.287340 H 2.296534 -1.531888 3.975627 H 0.905009 -1.861069 4.949871 C 0.974554 -2.811506 3.146336 H 0.635098 -2.014220 2.449647 H 1.603417 -3.544682 2.635807 H 0.093246 -3.298438 3.579046 Methylamine-30water-NPT-pos-1_05485 FINAL SINGLE POINT ENERGY -95.739924235894 Magnitude (Debye) : 1.14249 N 1.602198 -2.184090 4.291297 H 2.291764 -1.521270 3.973861 H 0.901843 -1.826449 4.944621 C 0.970299 -2.812886 3.149744 H 0.632877 -2.013124 2.437218 H 1.603857 -3.560612 2.639578 H 0.094432 -3.294930 3.579011 Methylamine-30water-NPT-pos-1_05486 FINAL SINGLE POINT ENERGY -95.740971023543 Magnitude (Debye) : 1.21459 N 1.603451 -2.192255 4.295812 H 2.285395 -1.508100 3.973636 H 0.902617 -1.789100 4.932567 C 0.965434 -2.813839 3.152829 H 0.632787 -2.019623 2.427880 H 1.602994 -3.571434 2.646435 H 0.093407 -3.294824 3.575746 Methylamine-30water-NPT-pos-1_05487 FINAL SINGLE POINT ENERGY -95.742429227920 Magnitude (Debye) : 1.29827 N 1.604962 -2.200435 4.300815 H 2.275771 -1.495903 3.975362 H 0.908129 -1.751483 4.912849 C 0.960203 -2.814418 3.155424 H 0.635131 -2.033800 2.422657 H 1.599729 -3.575749 2.656999 H 0.088590 -3.298657 3.570163 Methylamine-30water-NPT-pos-1_05488 FINAL SINGLE POINT ENERGY -95.743989331158 Magnitude (Debye) : 1.38801 N 1.606723 -2.208261 4.306175 H 2.262530 -1.487546 3.978871 H 0.917590 -1.715496 4.886296 C 0.954761 -2.814762 3.157558 H 0.639505 -2.053930 2.421214 H 1.594056 -3.573651 2.671003 H 0.079481 -3.306320 3.562931 Methylamine-30water-NPT-pos-1_05489 FINAL SINGLE POINT ENERGY -95.744787022109 Magnitude (Debye) : 1.47645 N 1.608680 -2.215512 4.311740 H 2.246973 -1.484657 3.983308 H 0.928902 -1.682288 4.855163 C 0.949151 -2.815097 3.159469 H 0.644872 -2.076705 2.421892 H 1.587059 -3.566755 2.687341 H 0.066882 -3.316948 3.554352 Methylamine-30water-NPT-pos-1_05490 FINAL SINGLE POINT ENERGY -95.744262828076 Magnitude (Debye) : 1.55543 N 1.610712 -2.222129 4.317377 H 2.231906 -1.487462 3.987227 H 0.939280 -1.652346 4.822533 C 0.943321 -2.815702 3.161560 H 0.649791 -2.097831 2.422060 H 1.580696 -3.557911 2.704268 H 0.052586 -3.329109 3.544471 Methylamine-30water-NPT-pos-1_05491 FINAL SINGLE POINT ENERGY -95.742938572631 Magnitude (Debye) : 1.61757 N 1.612615 -2.228159 4.322990 H 2.221026 -1.495037 3.988880 H 0.946154 -1.625877 4.791514 C 0.937179 -2.816835 3.164266 H 0.652875 -2.113187 2.419057 H 1.577276 -3.550486 2.719792 H 0.038722 -3.341175 3.533314 Methylamine-30water-NPT-pos-1_05492 FINAL SINGLE POINT ENERGY -95.741983403503 Magnitude (Debye) : 1.65797 N 1.614108 -2.233656 4.328513 H 2.217903 -1.506067 3.986701 H 0.948091 -1.603322 4.764500 C 0.930654 -2.818653 3.167852 H 0.653393 -2.120334 2.411597 H 1.578552 -3.547208 2.732269 H 0.027094 -3.351709 3.521082 Methylamine-30water-NPT-pos-1_05493 FINAL SINGLE POINT ENERGY -95.741906801389 Magnitude (Debye) : 1.67547 N 1.614893 -2.238575 4.333879 H 2.224766 -1.519886 3.979912 H 0.945256 -1.585642 4.742847 C 0.923770 -2.821190 3.172276 H 0.651644 -2.119490 2.400783 H 1.584805 -3.549041 2.740982 H 0.018728 -3.359767 3.508266 Methylamine-30water-NPT-pos-1_05494 FINAL SINGLE POINT ENERGY -95.742201439615 Magnitude (Debye) : 1.67277 N 1.614742 -2.242746 4.338984 H 2.241657 -1.537180 3.968954 H 0.939199 -1.574081 4.727013 C 0.916701 -2.824393 3.177197 H 0.648757 -2.113161 2.389789 H 1.594504 -3.554844 2.746305 H 0.013652 -3.365068 3.495658 Methylamine-30water-NPT-pos-1_05495 FINAL SINGLE POINT ENERGY -95.742235653702 Magnitude (Debye) : 1.65529 N 1.613556 -2.245939 4.343665 H 2.266430 -1.559719 3.955444 H 0.932134 -1.569540 4.716931 C 0.909761 -2.828171 3.182129 H 0.646116 -2.104802 2.382463 H 1.604882 -3.562082 2.749353 H 0.010903 -3.368014 3.484280 Methylamine-30water-NPT-pos-1_05496 FINAL SINGLE POINT ENERGY -95.742009170954 Magnitude (Debye) : 1.62895 N 1.611368 -2.247985 4.347716 H 2.295543 -1.589324 3.941671 H 0.926126 -1.571983 4.712362 C 0.903336 -2.832408 3.186608 H 0.644833 -2.097516 2.381948 H 1.612949 -3.568005 2.751389 H 0.008784 -3.369555 3.475245 Methylamine-30water-NPT-pos-1_05497 FINAL SINGLE POINT ENERGY -95.741937190790 Magnitude (Debye) : 1.59831 N 1.608319 -2.248884 4.350936 H 2.325132 -1.626819 3.929947 H 0.922495 -1.580137 4.713113 C 0.897786 -2.836978 3.190320 H 0.645473 -2.093296 2.389892 H 1.616385 -3.570599 2.753374 H 0.005399 -3.370851 3.469561 Methylamine-30water-NPT-pos-1_05498 FINAL SINGLE POINT ENERGY -95.742208986245 Magnitude (Debye) : 1.56531 N 1.604613 -2.248841 4.353175 H 2.351964 -1.671518 3.922078 H 0.921571 -1.591573 4.719136 C 0.893349 -2.841779 3.193165 H 0.647970 -2.092715 2.406173 H 1.614043 -3.569083 2.755724 H -0.000610 -3.372829 3.467911 Methylamine-30water-NPT-pos-1_05499 FINAL SINGLE POINT ENERGY -95.742423228530 Magnitude (Debye) : 1.52906 N 1.600459 -2.248242 4.354372 H 2.374088 -1.721235 3.919060 H 0.922860 -1.603180 4.730483 C 0.890071 -2.846766 3.195290 H 0.651640 -2.094875 2.428931 H 1.606155 -3.564066 2.758240 H -0.009442 -3.375793 3.470492 Methylamine-30water-NPT-pos-1_05500 FINAL SINGLE POINT ENERGY -95.741980441145 Magnitude (Debye) : 1.48648 N 1.596004 -2.247567 4.354576 H 2.391182 -1.772670 3.920971 H 0.925626 -1.611988 4.747069 C 0.887787 -2.851954 3.197061 H 0.655278 -2.097572 2.454847 H 1.594290 -3.557442 2.760126 H -0.019996 -3.379332 3.476984 Methylamine-30water-NPT-pos-1_05501 FINAL SINGLE POINT ENERGY -95.740745490783 Magnitude (Debye) : 1.43398 N 1.591274 -2.247268 4.353941 H 2.404506 -1.822044 3.927067 H 0.929679 -1.616094 4.768292 C 0.886169 -2.857378 3.198974 H 0.657384 -2.097863 2.479845 H 1.581032 -3.551991 2.760132 H -0.030312 -3.382569 3.486665 Methylamine-30water-NPT-pos-1_05502 FINAL SINGLE POINT ENERGY -95.739369211024 Magnitude (Debye) : 1.36982 N 1.586175 -2.247675 4.352716 H 2.416286 -1.865830 3.936146 H 0.935827 -1.615219 4.792744 C 0.884814 -2.863019 3.201501 H 0.656577 -2.093239 2.500297 H 1.569228 -3.550578 2.756926 H -0.038319 -3.384574 3.498620 Methylamine-30water-NPT-pos-1_05503 FINAL SINGLE POINT ENERGY -95.738640466056 Magnitude (Debye) : 1.29602 N 1.580596 -2.248953 4.351190 H 2.428566 -1.901448 3.947126 H 0.945588 -1.610516 4.818285 C 0.883365 -2.868750 3.204916 H 0.652080 -2.083052 2.514337 H 1.560880 -3.555013 2.749705 H -0.042509 -3.384741 3.511950 Methylamine-30water-NPT-pos-1_05504 FINAL SINGLE POINT ENERGY -95.738604934308 Magnitude (Debye) : 1.21871 N 1.574550 -2.251119 4.349617 H 2.441957 -1.927665 3.959549 H 0.960375 -1.603825 4.842503 C 0.881606 -2.874340 3.209186 H 0.643987 -2.069219 2.522382 H 1.556226 -3.565122 2.738782 H -0.042357 -3.383010 3.525937 Methylamine-30water-NPT-pos-1_05505 FINAL SINGLE POINT ENERGY -95.738687512219 Magnitude (Debye) : 1.14687 N 1.568249 -2.254095 4.348168 H 2.455187 -1.944523 3.973615 H 0.980699 -1.596856 4.863297 C 0.879498 -2.879511 3.214003 H 0.633100 -2.055520 2.526458 H 1.553709 -3.578731 2.725687 H -0.038458 -3.379923 3.540148 Methylamine-30water-NPT-pos-1_05506 FINAL SINGLE POINT ENERGY -95.738573844857 Magnitude (Debye) : 1.09011 N 1.562079 -2.257780 4.346940 H 2.465781 -1.952909 3.989726 H 1.005789 -1.590635 4.879328 C 0.877138 -2.884007 3.218929 H 0.620512 -2.046087 2.529001 H 1.550857 -3.592613 2.712678 H -0.032386 -3.376539 3.554468 Methylamine-30water-NPT-pos-1_05507 FINAL SINGLE POINT ENERGY -95.738516949167 Magnitude (Debye) : 1.05591 N 1.556501 -2.262094 4.345994 H 2.471332 -1.954083 4.007931 H 1.033663 -1.585306 4.890225 C 0.874670 -2.887639 3.223547 H 0.607223 -2.044098 2.531933 H 1.545388 -3.603693 2.702019 H -0.026261 -3.374200 3.569030 Methylamine-30water-NPT-pos-1_05508 FINAL SINGLE POINT ENERGY -95.738919663940 Magnitude (Debye) : 1.04768 N 1.551941 -2.267001 4.345399 H 2.470573 -1.949338 4.027594 H 1.061515 -1.580265 4.896516 C 0.872197 -2.890314 3.227572 H 0.593900 -2.051095 2.536223 H 1.535942 -3.609908 2.695399 H -0.022062 -3.374158 3.584037 Methylamine-30water-NPT-pos-1_05509 FINAL SINGLE POINT ENERGY -95.739791212930 Magnitude (Debye) : 1.06413 N 1.548704 -2.272492 4.345257 H 2.463906 -1.939790 4.047379 H 1.086293 -1.574626 4.899267 C 0.869708 -2.892063 3.230915 H 0.580747 -2.066754 2.541763 H 1.522405 -3.610619 2.693606 H -0.020883 -3.377170 3.599508 Methylamine-30water-NPT-pos-1_05510 FINAL SINGLE POINT ENERGY -95.740632419151 Magnitude (Debye) : 1.09990 N 1.546922 -2.278538 4.345709 H 2.453318 -1.926278 4.065447 H 1.105321 -1.567892 4.899496 C 0.867052 -2.893028 3.233705 H 0.567444 -2.088950 2.547400 H 1.505927 -3.606697 2.696394 H -0.022538 -3.383251 3.615091 Methylamine-30water-NPT-pos-1_05511 FINAL SINGLE POINT ENERGY -95.740959631203 Magnitude (Debye) : 1.14700 N 1.546557 -2.285048 4.346919 H 2.441696 -1.909405 4.079814 H 1.116755 -1.560510 4.897687 C 0.863969 -2.893435 3.236262 H 0.553187 -2.114112 2.551148 H 1.488746 -3.600378 2.702520 H -0.025721 -3.391726 3.630082 Methylamine-30water-NPT-pos-1_05512 FINAL SINGLE POINT ENERGY -95.740911507799 Magnitude (Debye) : 1.19668 N 1.547472 -2.291847 4.349042 H 2.431650 -1.889775 4.088812 H 1.119743 -1.553954 4.893690 C 0.860163 -2.893529 3.239016 H 0.536915 -2.138058 2.550748 H 1.473727 -3.594757 2.710031 H -0.028633 -3.401534 3.643631 Methylamine-30water-NPT-pos-1_05513 FINAL SINGLE POINT ENERGY -95.741230206991 Magnitude (Debye) : 1.24174 N 1.549521 -2.298676 4.352149 H 2.424329 -1.868341 4.091496 H 1.114309 -1.550267 4.887033 C 0.855393 -2.893504 3.242348 H 0.517828 -2.157328 2.544660 H 1.463519 -3.592814 2.716896 H -0.029685 -3.411596 3.655017 Methylamine-30water-NPT-pos-1_05514 FINAL SINGLE POINT ENERGY -95.742333653107 Magnitude (Debye) : 1.27852 N 1.552600 -2.305230 4.356183 H 2.418979 -1.846599 4.087806 H 1.101117 -1.551367 4.877391 C 0.849547 -2.893474 3.246410 H 0.496001 -2.170468 2.533110 H 1.459506 -3.596141 2.721856 H -0.028003 -3.421110 3.663856 Methylamine-30water-NPT-pos-1_05515 FINAL SINGLE POINT ENERGY -95.743768259164 Magnitude (Debye) : 1.30776 N 1.556637 -2.311212 4.360950 H 2.413532 -1.826387 4.078457 H 1.081239 -1.558470 4.864942 C 0.842690 -2.893497 3.251046 H 0.472666 -2.178349 2.518406 H 1.461148 -3.604140 2.724971 H -0.023656 -3.429726 3.670215 Methylamine-30water-NPT-pos-1_05516 FINAL SINGLE POINT ENERGY -95.744767501125 Magnitude (Debye) : 1.33369 N 1.561536 -2.316399 4.366158 H 2.405726 -1.809380 4.064644 H 1.055974 -1.571814 4.850509 C 0.835062 -2.893631 3.255869 H 0.449873 -2.183305 2.504187 H 1.466236 -3.614337 2.727428 H -0.017626 -3.437609 3.674624 Methylamine-30water-NPT-pos-1_05517 FINAL SINGLE POINT ENERGY -95.745075047765 Magnitude (Debye) : 1.36164 N 1.567139 -2.320680 4.371480 H 2.394051 -1.796581 4.047721 H 1.026738 -1.590726 4.835469 C 0.827026 -2.893966 3.260440 H 0.429809 -2.187846 2.494170 H 1.471855 -3.623534 2.730784 H -0.011559 -3.445353 3.677978 Methylamine-30water-NPT-pos-1_05518 FINAL SINGLE POINT ENERGY -95.744934352781 Magnitude (Debye) : 1.39545 N 1.573201 -2.324063 4.376609 H 2.378237 -1.788013 4.028916 H 0.995067 -1.613950 4.821510 C 0.818986 -2.894619 3.264416 H 0.414187 -2.193726 2.491147 H 1.475365 -3.628990 2.736226 H -0.007278 -3.453739 3.681318 Methylamine-30water-NPT-pos-1_05519 FINAL SINGLE POINT ENERGY -95.744611522032 Magnitude (Debye) : 1.43595 N 1.579390 -2.326648 4.381302 H 2.359297 -1.782661 4.009132 H 0.962719 -1.640096 4.810297 C 0.811302 -2.895747 3.267652 H 0.403878 -2.201484 2.496433 H 1.475031 -3.629135 2.744159 H -0.006174 -3.463351 3.685530 Methylamine-30water-NPT-pos-1_05520 FINAL SINGLE POINT ENERGY -95.744046002576 Magnitude (Debye) : 1.48061 N 1.585304 -2.328585 4.385400 H 2.339159 -1.778695 3.988889 H 0.931761 -1.667990 4.803202 C 0.804223 -2.897542 3.270233 H 0.398744 -2.210307 2.509661 H 1.470312 -3.623856 2.754075 H -0.008687 -3.474205 3.691051 Methylamine-30water-NPT-pos-1_05521 FINAL SINGLE POINT ENERGY -95.742947076170 Magnitude (Debye) : 1.52426 N 1.590533 -2.330041 4.388817 H 2.319954 -1.773986 3.968464 H 0.904477 -1.696751 4.801181 C 0.797868 -2.900227 3.272474 H 0.397633 -2.218093 2.528833 H 1.461930 -3.614511 2.764582 H -0.014167 -3.485620 3.697760 Methylamine-30water-NPT-pos-1_05522 FINAL SINGLE POINT ENERGY -95.741320389919 Magnitude (Debye) : 1.56045 N 1.594740 -2.331156 4.391497 H 2.303129 -1.766827 3.948261 H 0.883052 -1.725618 4.804807 C 0.792233 -2.904011 3.274865 H 0.398602 -2.221820 2.550744 H 1.451740 -3.603699 2.773578 H -0.021184 -3.496411 3.705095 Methylamine-30water-NPT-pos-1_05523 FINAL SINGLE POINT ENERGY -95.739775564907 Magnitude (Debye) : 1.58327 N 1.597736 -2.332027 4.393369 H 2.288830 -1.756522 3.929184 H 0.869126 -1.753703 4.814376 C 0.787229 -2.909012 3.277936 H 0.399490 -2.218434 2.571969 H 1.442265 -3.594655 2.778625 H -0.028105 -3.505300 3.712312 Methylamine-30water-NPT-pos-1_05524 FINAL SINGLE POINT ENERGY -95.739146403115 Magnitude (Debye) : 1.58904 N 1.599498 -2.332705 4.394321 H 2.275969 -1.743498 3.912703 H 0.863437 -1.779887 4.830016 C 0.782733 -2.915189 3.282064 H 0.398779 -2.206266 2.590305 H 1.435781 -3.590201 2.777624 H -0.033642 -3.511336 3.718768 Methylamine-30water-NPT-pos-1_05525 FINAL SINGLE POINT ENERGY -95.739600917410 Magnitude (Debye) : 1.57748 N 1.600135 -2.333234 4.394234 H 2.262898 -1.728880 3.900496 H 0.865720 -1.802917 4.851726 C 0.778653 -2.922321 3.287316 H 0.396260 -2.186238 2.605795 H 1.433203 -3.591548 2.769654 H -0.037209 -3.514183 3.724131 Methylamine-30water-NPT-pos-1_05526 FINAL SINGLE POINT ENERGY -95.740475015043 Magnitude (Debye) : 1.55215 N 1.599816 -2.333672 4.393029 H 2.248207 -1.713861 3.893894 H 0.874949 -1.821676 4.879306 C 0.775000 -2.930057 3.293435 H 0.392933 -2.161824 2.620419 H 1.433501 -3.597719 2.755484 H -0.039047 -3.514241 3.728477 Methylamine-30water-NPT-pos-1_05527 FINAL SINGLE POINT ENERGY -95.741086897244 Magnitude (Debye) : 1.51959 N 1.598700 -2.334105 4.390722 H 2.231296 -1.699188 3.893432 H 0.889829 -1.835575 4.912159 C 0.771901 -2.937998 3.299971 H 0.390253 -2.137770 2.636743 H 1.434160 -3.606092 2.737361 H -0.040131 -3.512557 3.732271 Methylamine-30water-NPT-pos-1_05528 FINAL SINGLE POINT ENERGY -95.741313391340 Magnitude (Debye) : 1.48708 N 1.596890 -2.334630 4.387460 H 2.212565 -1.684889 3.898645 H 0.909298 -1.844871 4.949037 C 0.769537 -2.945760 3.306456 H 0.389357 -2.118533 2.656643 H 1.432318 -3.613601 2.718211 H -0.041827 -3.510552 3.736207 Methylamine-30water-NPT-pos-1_05529 FINAL SINGLE POINT ENERGY -95.741392921528 Magnitude (Debye) : 1.46010 N 1.594424 -2.335336 4.383523 H 2.193267 -1.670302 3.908148 H 0.932747 -1.850734 4.987923 C 0.768045 -2.953023 3.312539 H 0.390633 -2.107214 2.680662 H 1.425788 -3.617790 2.700806 H -0.045345 -3.509580 3.740941 Methylamine-30water-NPT-pos-1_05530 FINAL SINGLE POINT ENERGY -95.741453324553 Magnitude (Debye) : 1.44068 N 1.591330 -2.336289 4.379293 H 2.175033 -1.654420 3.920013 H 0.959769 -1.854983 5.026230 C 0.767438 -2.959573 3.318060 H 0.393596 -2.105037 2.707906 H 1.413618 -3.617400 2.687165 H -0.051149 -3.510489 3.746791 Methylamine-30water-NPT-pos-1_05531 FINAL SINGLE POINT ENERGY -95.741303756205 Magnitude (Debye) : 1.42733 N 1.587699 -2.337508 4.375176 H 2.159204 -1.636558 3.932348 H 0.989695 -1.859604 5.061320 C 0.767564 -2.965325 3.323071 H 0.396926 -2.111169 2.736191 H 1.396263 -3.612554 2.678221 H -0.058630 -3.513389 3.753586 Methylamine-30water-NPT-pos-1_05532 FINAL SINGLE POINT ENERGY -95.740536830079 Magnitude (Debye) : 1.41613 N 1.583746 -2.338939 4.371512 H 2.146219 -1.617034 3.943802 H 1.021224 -1.866260 5.091112 C 0.768130 -2.970317 3.327815 H 0.398613 -2.122850 2.762369 H 1.375514 -3.604722 2.673671 H -0.066280 -3.517753 3.760747 Methylamine-30water-NPT-pos-1_05533 FINAL SINGLE POINT ENERGY -95.739093361857 Magnitude (Debye) : 1.40239 N 1.579808 -2.340457 4.368523 H 2.135491 -1.597416 3.953734 H 1.052307 -1.875943 5.114551 C 0.768754 -2.974647 3.332652 H 0.396291 -2.136035 2.782928 H 1.354201 -3.596449 2.672037 H -0.072247 -3.522769 3.767562 Methylamine-30water-NPT-pos-1_05534 FINAL SINGLE POINT ENERGY -95.737658390975 Magnitude (Debye) : 1.38252 N 1.576293 -2.341910 4.366299 H 2.125815 -1.580050 3.961982 H 1.080317 -1.888840 5.131828 C 0.769043 -2.978391 3.337945 H 0.387880 -2.146801 2.794951 H 1.335578 -3.590737 2.671120 H -0.074990 -3.527733 3.773497 Methylamine-30water-NPT-pos-1_05535 FINAL SINGLE POINT ENERGY -95.737158279903 Magnitude (Debye) : 1.35546 N 1.573592 -2.343179 4.364825 H 2.116027 -1.567175 3.968504 H 1.102436 -1.904431 5.144300 C 0.768657 -2.981516 3.343889 H 0.372444 -2.153160 2.797216 H 1.322348 -3.590013 2.668948 H -0.073742 -3.532330 3.778403 Methylamine-30water-NPT-pos-1_05536 FINAL SINGLE POINT ENERGY -95.737799347959 Magnitude (Debye) : 1.32357 N 1.571998 -2.344217 4.364022 H 2.105514 -1.560125 3.973111 H 1.116190 -1.921791 5.153977 C 0.767370 -2.983877 3.350378 H 0.350746 -2.156072 2.790768 H 1.315694 -3.595051 2.664900 H -0.068708 -3.536748 3.782587 Methylamine-30water-NPT-pos-1_05537 FINAL SINGLE POINT ENERGY -95.738984388346 Magnitude (Debye) : 1.29237 N 1.571646 -2.345054 4.363810 H 2.094438 -1.558875 3.975386 H 1.120005 -1.940021 5.162637 C 0.765110 -2.985302 3.357000 H 0.325054 -2.158738 2.778459 H 1.314949 -3.604584 2.660218 H -0.060979 -3.541647 3.786752 Methylamine-30water-NPT-pos-1_05538 FINAL SINGLE POINT ENERGY -95.740120733729 Magnitude (Debye) : 1.26873 N 1.572491 -2.345777 4.364169 H 2.083677 -1.561988 3.974749 H 1.113638 -1.958616 5.170910 C 0.761949 -2.985696 3.363184 H 0.298319 -2.164876 2.763873 H 1.318151 -3.615944 2.657439 H -0.052190 -3.547967 3.791826 Methylamine-30water-NPT-pos-1_05539 FINAL SINGLE POINT ENERGY -95.741130993203 Magnitude (Debye) : 1.25809 N 1.574327 -2.346504 4.365171 H 2.074499 -1.567021 3.970647 H 1.098291 -1.977516 5.177903 C 0.758040 -2.985086 3.368393 H 0.273332 -2.177242 2.750311 H 1.322993 -3.626197 2.659236 H -0.043956 -3.556589 3.798677 Methylamine-30water-NPT-pos-1_05540 FINAL SINGLE POINT ENERGY -95.742252821323 Magnitude (Debye) : 1.26263 N 1.576858 -2.347348 4.366930 H 2.068005 -1.571387 3.962867 H 1.076310 -1.996800 5.181662 C 0.753544 -2.983636 3.372272 H 0.252137 -2.196918 2.740169 H 1.327570 -3.633066 2.667452 H -0.037256 -3.567904 3.807791 Methylamine-30water-NPT-pos-1_05541 FINAL SINGLE POINT ENERGY -95.743485462695 Magnitude (Debye) : 1.28124 N 1.579784 -2.348371 4.369508 H 2.064518 -1.573407 3.951912 H 1.050582 -2.016266 5.180143 C 0.748588 -2.981637 3.374721 H 0.235718 -2.223123 2.734599 H 1.330783 -3.635413 2.682612 H -0.032059 -3.581509 3.819041 Methylamine-30water-NPT-pos-1_05542 FINAL SINGLE POINT ENERGY -95.744303920641 Magnitude (Debye) : 1.31054 N 1.582871 -2.349556 4.372842 H 2.063303 -1.572966 3.939187 H 1.023876 -2.035177 5.172145 C 0.743268 -2.979478 3.375906 H 0.223830 -2.253309 2.733336 H 1.332484 -3.633404 2.703802 H -0.027438 -3.596209 3.831701 Methylamine-30water-NPT-pos-1_05543 FINAL SINGLE POINT ENERGY -95.744046822735 Magnitude (Debye) : 1.34590 N 1.585976 -2.350828 4.376727 H 2.062837 -1.571293 3.926788 H 0.998324 -2.052255 5.157852 C 0.737691 -2.977601 3.376237 H 0.214996 -2.283484 2.734696 H 1.333473 -3.628453 2.728798 H -0.022083 -3.610368 3.844683 Methylamine-30water-NPT-pos-1_05544 FINAL SINGLE POINT ENERGY -95.742696392714 Magnitude (Debye) : 1.38221 N 1.589028 -2.352111 4.380868 H 2.061475 -1.570096 3.916926 H 0.975153 -2.065865 5.138885 C 0.732002 -2.976431 3.376276 H 0.206856 -2.308960 2.735981 H 1.335305 -3.622919 2.754437 H -0.014915 -3.622395 3.856886 Methylamine-30water-NPT-pos-1_05545 FINAL SINGLE POINT ENERGY -95.741136552627 Magnitude (Debye) : 1.41521 N 1.591989 -2.353375 4.384944 H 2.058081 -1.570658 3.911306 H 0.954708 -2.074312 5.117913 C 0.726382 -2.976280 3.376579 H 0.197100 -2.325684 2.734534 H 1.339764 -3.619435 2.777310 H -0.005549 -3.631176 3.867487 Methylamine-30water-NPT-pos-1_05546 FINAL SINGLE POINT ENERGY -95.740311883495 Magnitude (Debye) : 1.44270 N 1.594805 -2.354655 4.388686 H 2.052398 -1.573266 3.910678 H 0.936810 -2.076205 5.097886 C 0.721018 -2.977274 3.377483 H 0.184780 -2.331811 2.729227 H 1.348007 -3.619898 2.794696 H 0.005512 -3.636349 3.876136 Methylamine-30water-NPT-pos-1_05547 FINAL SINGLE POINT ENERGY -95.740179971195 Magnitude (Debye) : 1.46497 N 1.597360 -2.356039 4.391939 H 2.045117 -1.577036 3.914677 H 0.921380 -2.070789 5.081138 C 0.716094 -2.979337 3.378964 H 0.171072 -2.328448 2.721330 H 1.359733 -3.624592 2.805345 H 0.016902 -3.638388 3.883008 Methylamine-30water-NPT-pos-1_05548 FINAL SINGLE POINT ENERGY -95.740087555773 Magnitude (Debye) : 1.48437 N 1.599452 -2.357641 4.394688 H 2.037673 -1.580151 3.921965 H 0.908974 -2.058181 5.068783 C 0.711823 -2.982269 3.380699 H 0.158761 -2.318899 2.713912 H 1.373015 -3.632081 2.809620 H 0.026662 -3.638488 3.888712 Methylamine-30water-NPT-pos-1_05549 FINAL SINGLE POINT ENERGY -95.739862738270 Magnitude (Debye) : 1.50377 N 1.600827 -2.359550 4.397026 H 2.031769 -1.580541 3.930694 H 0.900832 -2.039366 5.060690 C 0.708455 -2.985835 3.382247 H 0.150926 -2.307107 2.710381 H 1.384962 -3.639949 2.808959 H 0.032738 -3.638169 3.894010 Methylamine-30water-NPT-pos-1_05550 FINAL SINGLE POINT ENERGY -95.740001884333 Magnitude (Debye) : 1.52510 N 1.601251 -2.361769 4.399070 H 2.028733 -1.576926 3.939195 H 0.898397 -2.015981 5.055964 C 0.706228 -2.989830 3.383253 H 0.149835 -2.296359 2.713255 H 1.392720 -3.645815 2.805114 H 0.033628 -3.638666 3.899384 Methylamine-30water-NPT-pos-1_05551 FINAL SINGLE POINT ENERGY -95.740891375351 Magnitude (Debye) : 1.54863 N 1.600596 -2.364172 4.400880 H 2.028988 -1.569712 3.946564 H 0.902642 -1.989954 5.053544 C 0.705297 -2.994123 3.383565 H 0.156387 -2.288591 2.723547 H 1.394280 -3.648079 2.799565 H 0.028941 -3.640365 3.904640 Methylamine-30water-NPT-pos-1_05552 FINAL SINGLE POINT ENERGY -95.742215111687 Magnitude (Debye) : 1.57280 N 1.598879 -2.366518 4.402434 H 2.032002 -1.561085 3.952734 H 0.913594 -1.963164 5.052639 C 0.705698 -2.998666 3.383279 H 0.169966 -2.284106 2.740595 H 1.388906 -3.646270 2.793193 H 0.019547 -3.642629 3.908814 Methylamine-30water-NPT-pos-1_05553 FINAL SINGLE POINT ENERGY -95.743209150051 Magnitude (Debye) : 1.59443 N 1.596253 -2.368531 4.403660 H 2.036710 -1.554176 3.958050 H 0.930195 -1.937193 5.052927 C 0.707350 -3.003481 3.382713 H 0.188529 -2.281543 2.762166 H 1.377282 -3.641135 2.786135 H 0.007209 -3.644149 3.910499 Methylamine-30water-NPT-pos-1_05554 FINAL SINGLE POINT ENERGY -95.743378995814 Magnitude (Debye) : 1.60929 N 1.592952 -2.369994 4.404487 H 2.042102 -1.551912 3.962715 H 0.950466 -1.913218 5.054537 C 0.710092 -3.008604 3.382338 H 0.208983 -2.278166 2.784873 H 1.361403 -3.634494 2.777777 H -0.006053 -3.643571 3.908389 Methylamine-30water-NPT-pos-1_05555 FINAL SINGLE POINT ENERGY -95.742960098313 Magnitude (Debye) : 1.61304 N 1.589246 -2.370814 4.404891 H 2.047659 -1.556128 3.966450 H 0.971925 -1.892033 5.057858 C 0.713702 -3.014018 3.382641 H 0.227997 -2.270779 2.805087 H 1.344149 -3.628835 2.766963 H -0.018580 -3.640037 3.901756 Methylamine-30water-NPT-pos-1_05556 FINAL SINGLE POINT ENERGY -95.742562427228 Magnitude (Debye) : 1.60246 N 1.585383 -2.371039 4.404917 H 2.053543 -1.567156 3.968432 H 0.992124 -1.874197 5.063211 C 0.717916 -3.019571 3.383958 H 0.243171 -2.257312 2.820235 H 1.328463 -3.626529 2.752538 H -0.029471 -3.633480 3.890689 Methylamine-30water-NPT-pos-1_05557 FINAL SINGLE POINT ENERGY -95.742335315376 Magnitude (Debye) : 1.57683 N 1.581562 -2.370837 4.404689 H 2.060572 -1.583858 3.967443 H 1.009145 -1.860206 5.070507 C 0.722456 -3.024932 3.386319 H 0.253929 -2.238272 2.829747 H 1.316323 -3.628859 2.734206 H -0.038742 -3.624654 3.876088 Methylamine-30water-NPT-pos-1_05558 FINAL SINGLE POINT ENERGY -95.741832855916 Magnitude (Debye) : 1.53916 N 1.577918 -2.370449 4.404393 H 2.069951 -1.604072 3.962208 H 1.021876 -1.850573 5.079057 C 0.727102 -3.029669 3.389411 H 0.261425 -2.216808 2.834893 H 1.308097 -3.635383 2.713213 H -0.047214 -3.614937 3.859454 Methylamine-30water-NPT-pos-1_05559 FINAL SINGLE POINT ENERGY -95.740783389202 Magnitude (Debye) : 1.49607 N 1.574554 -2.370119 4.404233 H 2.082742 -1.625466 3.951902 H 1.029991 -1.845734 5.087639 C 0.731722 -3.033375 3.392704 H 0.267604 -2.197312 2.837728 H 1.302770 -3.644164 2.692279 H -0.056110 -3.605931 3.842510 Methylamine-30water-NPT-pos-1_05560 FINAL SINGLE POINT ENERGY -95.739517402615 Magnitude (Debye) : 1.45578 N 1.571588 -2.370029 4.404362 H 2.099207 -1.646535 3.936697 H 1.033715 -1.845816 5.094801 C 0.736234 -3.035778 3.395632 H 0.274243 -2.183741 2.840038 H 1.298783 -3.652673 2.674748 H -0.066409 -3.598930 3.826754 Methylamine-30water-NPT-pos-1_05561 FINAL SINGLE POINT ENERGY -95.738522434453 Magnitude (Debye) : 1.42521 N 1.569195 -2.370263 4.404833 H 2.118387 -1.667123 3.918065 H 1.033523 -1.850414 5.099254 C 0.740538 -3.036787 3.397754 H 0.282398 -2.178547 2.842777 H 1.294868 -3.658741 2.663557 H -0.078197 -3.594470 3.813114 Methylamine-30water-NPT-pos-1_05562 FINAL SINGLE POINT ENERGY -95.737954082992 Magnitude (Debye) : 1.40767 N 1.567595 -2.370844 4.405587 H 2.138291 -1.688086 3.898536 H 1.029881 -1.858494 5.100193 C 0.744470 -3.036490 3.398841 H 0.292217 -2.182232 2.845885 H 1.290519 -3.661163 2.660517 H -0.090413 -3.592201 3.801884 Methylamine-30water-NPT-pos-1_05563 FINAL SINGLE POINT ENERGY -95.737645142786 Magnitude (Debye) : 1.40224 N 1.567011 -2.371783 4.406500 H 2.156609 -1.710402 3.880995 H 1.023116 -1.868480 5.097441 C 0.747825 -3.035119 3.398900 H 0.302941 -2.193298 2.848300 H 1.286154 -3.659957 2.665961 H -0.101178 -3.591152 3.792954 Methylamine-30water-NPT-pos-1_05564 FINAL SINGLE POINT ENERGY -95.737364677918 Magnitude (Debye) : 1.40467 N 1.567605 -2.373138 4.407447 H 2.171531 -1.734353 3.867899 H 1.013459 -1.878508 5.091343 C 0.750410 -3.033000 3.398155 H 0.313046 -2.208498 2.848119 H 1.283076 -3.656397 2.678700 H -0.108490 -3.590203 3.786129 Methylamine-30water-NPT-pos-1_05565 FINAL SINGLE POINT ENERGY -95.737148839683 Magnitude (Debye) : 1.40924 N 1.569413 -2.375010 4.408357 H 2.182317 -1.759130 3.860692 H 1.001230 -1.886784 5.082454 C 0.752093 -3.030466 3.396978 H 0.320616 -2.223567 2.843007 H 1.283244 -3.652777 2.696277 H -0.110918 -3.588511 3.781373 Methylamine-30water-NPT-pos-1_05566 FINAL SINGLE POINT ENERGY -95.737384582185 Magnitude (Debye) : 1.41125 N 1.572310 -2.377525 4.409241 H 2.189540 -1.782836 3.859520 H 0.987092 -1.891929 5.071160 C 0.752824 -3.027766 3.395762 H 0.324051 -2.234621 2.831005 H 1.288770 -3.651819 2.715632 H -0.108041 -3.585757 3.778905 Methylamine-30water-NPT-pos-1_05567 FINAL SINGLE POINT ENERGY -95.738348375764 Magnitude (Debye) : 1.40905 N 1.576004 -2.380798 4.410198 H 2.194955 -1.802820 3.863306 H 0.972201 -1.893180 5.057480 C 0.752646 -3.024996 3.394742 H 0.322911 -2.239835 2.811583 H 1.301095 -3.655658 2.734175 H -0.100583 -3.582209 3.779169 Methylamine-30water-NPT-pos-1_05568 FINAL SINGLE POINT ENERGY -95.739764620655 Magnitude (Debye) : 1.40499 N 1.580094 -2.384897 4.411361 H 2.200913 -1.816354 3.870242 H 0.958115 -1.890364 5.041166 C 0.751708 -3.022114 3.393866 H 0.318329 -2.240252 2.786244 H 1.320108 -3.664806 2.750813 H -0.090235 -3.578615 3.782727 Methylamine-30water-NPT-pos-1_05569 FINAL SINGLE POINT ENERGY -95.741044713254 Magnitude (Debye) : 1.40453 N 1.584174 -2.389794 4.412819 H 2.209320 -1.821601 3.878702 H 0.946470 -1.883684 5.022036 C 0.750288 -3.019039 3.392817 H 0.312573 -2.239047 2.758119 H 1.343837 -3.677827 2.766166 H -0.079178 -3.575941 3.790069 Methylamine-30water-NPT-pos-1_05570 FINAL SINGLE POINT ENERGY -95.741880379239 Magnitude (Debye) : 1.41374 N 1.587951 -2.395323 4.414535 H 2.220591 -1.818504 3.888120 H 0.938582 -1.873480 5.000300 C 0.748747 -3.015759 3.391176 H 0.308127 -2.239900 2.730861 H 1.368990 -3.692008 2.781811 H -0.069377 -3.574951 3.801349 Methylamine-30water-NPT-pos-1_05571 FINAL SINGLE POINT ENERGY -95.742356193876 Magnitude (Debye) : 1.43615 N 1.591302 -2.401184 4.416337 H 2.233385 -1.808971 3.899161 H 0.935163 -1.860070 4.976688 C 0.747442 -3.012376 3.388614 H 0.306911 -2.245623 2.707575 H 1.391981 -3.704500 2.799220 H -0.061880 -3.575763 3.816124 Methylamine-30water-NPT-pos-1_05572 FINAL SINGLE POINT ENERGY -95.742653283198 Magnitude (Debye) : 1.47077 N 1.594241 -2.407001 4.417992 H 2.245399 -1.796191 3.913036 H 0.936255 -1.843735 4.952393 C 0.746646 -3.009118 3.385017 H 0.309866 -2.257442 2.690134 H 1.409833 -3.713234 2.819049 H -0.056512 -3.577643 3.833227 Methylamine-30water-NPT-pos-1_05573 FINAL SINGLE POINT ENERGY -95.742836310949 Magnitude (Debye) : 1.51233 N 1.596839 -2.412396 4.419302 H 2.254559 -1.783567 3.930577 H 0.941370 -1.824854 4.928864 C 0.746530 -3.006314 3.380531 H 0.316832 -2.274756 2.678837 H 1.420744 -3.717400 2.840914 H -0.052156 -3.579191 3.850925 Methylamine-30water-NPT-pos-1_05574 FINAL SINGLE POINT ENERGY -95.742703508559 Magnitude (Debye) : 1.55324 N 1.599150 -2.417049 4.420162 H 2.259908 -1.773836 3.951653 H 0.949739 -1.804080 4.907554 C 0.747183 -3.004332 3.375540 H 0.326591 -2.295201 2.672316 H 1.424338 -3.717603 2.863444 H -0.047434 -3.578829 3.867293 Methylamine-30water-NPT-pos-1_05575 FINAL SINGLE POINT ENERGY -95.742021254029 Magnitude (Debye) : 1.58603 N 1.601167 -2.420721 4.420580 H 2.261983 -1.768563 3.975035 H 0.960537 -1.782467 4.889692 C 0.748650 -3.003505 3.370600 H 0.337113 -2.315071 2.667786 H 1.421720 -3.715808 2.884486 H -0.041380 -3.575307 3.880649 Methylamine-30water-NPT-pos-1_05576 FINAL SINGLE POINT ENERGY -95.740980178879 Magnitude (Debye) : 1.60504 N 1.602803 -2.423270 4.420649 H 2.262756 -1.767987 3.998587 H 0.972990 -1.761448 4.876166 C 0.750930 -3.004030 3.366315 H 0.346144 -2.330325 2.661904 H 1.415256 -3.715039 2.901446 H -0.033882 -3.568067 3.889913 Methylamine-30water-NPT-pos-1_05577 FINAL SINGLE POINT ENERGY -95.740270330943 Magnitude (Debye) : 1.60710 N 1.603920 -2.424656 4.420513 H 2.265192 -1.771232 4.019695 H 0.986348 -1.742625 4.867486 C 0.753976 -3.005879 3.363155 H 0.352137 -2.338145 2.652282 H 1.407917 -3.718642 2.911843 H -0.025828 -3.557378 3.894803 Methylamine-30water-NPT-pos-1_05578 FINAL SINGLE POINT ENERGY -95.740450437298 Magnitude (Debye) : 1.59183 N 1.604379 -2.424915 4.420306 H 2.272346 -1.776959 4.035893 H 0.999830 -1.727445 4.863798 C 0.757712 -3.008783 3.361277 H 0.355057 -2.338280 2.638888 H 1.402143 -3.729061 2.914060 H -0.018986 -3.544280 3.895844 Methylamine-30water-NPT-pos-1_05579 FINAL SINGLE POINT ENERGY -95.741395088793 Magnitude (Debye) : 1.56188 N 1.604118 -2.424107 4.420100 H 2.286160 -1.784337 4.045569 H 1.012611 -1.716879 4.864900 C 0.762095 -3.012345 3.360473 H 0.356391 -2.333065 2.624124 H 1.398726 -3.746607 2.908033 H -0.015604 -3.530307 3.894152 Methylamine-30water-NPT-pos-1_05580 FINAL SINGLE POINT ENERGY -95.742537114218 Magnitude (Debye) : 1.52253 N 1.603216 -2.422274 4.419862 H 2.306491 -1.793768 4.048427 H 1.023874 -1.711210 4.870268 C 0.767152 -3.016214 3.360293 H 0.358343 -2.326114 2.611503 H 1.396541 -3.769129 2.895409 H -0.017705 -3.517002 3.890975 Methylamine-30water-NPT-pos-1_05581 FINAL SINGLE POINT ENERGY -95.743454442298 Magnitude (Debye) : 1.48000 N 1.601888 -2.419441 4.419479 H 2.331053 -1.806750 4.045436 H 1.032903 -1.710006 4.879106 C 0.772919 -3.020196 3.360264 H 0.362920 -2.320807 2.604087 H 1.393378 -3.792914 2.879006 H -0.026247 -3.505378 3.887116 Methylamine-30water-NPT-pos-1_05582 FINAL SINGLE POINT ENERGY -95.744118744830 Magnitude (Debye) : 1.43932 N 1.600424 -2.415671 4.418804 H 2.356310 -1.824974 4.038334 H 1.039192 -1.712276 4.890428 C 0.779344 -3.024260 3.360069 H 0.371376 -2.319322 2.603537 H 1.387123 -3.814111 2.861961 H -0.040532 -3.495579 3.882574 Methylamine-30water-NPT-pos-1_05583 FINAL SINGLE POINT ENERGY -95.744625126736 Magnitude (Debye) : 1.40285 N 1.599102 -2.411104 4.417719 H 2.378742 -1.849367 4.029022 H 1.042561 -1.716759 4.903111 C 0.786242 -3.028495 3.359623 H 0.384015 -2.322246 2.609771 H 1.376582 -3.829847 2.847008 H -0.058300 -3.486997 3.876639 Methylamine-30water-NPT-pos-1_05584 FINAL SINGLE POINT ENERGY -95.744884513490 Magnitude (Debye) : 1.37001 N 1.598114 -2.405968 4.416159 H 2.395865 -1.879565 4.019094 H 1.043251 -1.722249 4.915908 C 0.793326 -3.033033 3.359058 H 0.400207 -2.328529 2.621009 H 1.361802 -3.838802 2.836034 H -0.076466 -3.478723 3.868374 Methylamine-30water-NPT-pos-1_05585 FINAL SINGLE POINT ENERGY -95.744595106558 Magnitude (Debye) : 1.33815 N 1.597519 -2.400558 4.414143 H 2.406863 -1.913861 4.009535 H 1.041933 -1.727821 4.927477 C 0.800272 -3.037982 3.358658 H 0.418567 -2.335720 2.634085 H 1.344086 -3.841416 2.829849 H -0.092064 -3.470023 3.857157 Methylamine-30water-NPT-pos-1_05586 FINAL SINGLE POINT ENERGY -95.743520425516 Magnitude (Debye) : 1.30405 N 1.597245 -2.395219 4.411773 H 2.412794 -1.949487 4.000582 H 1.039586 -1.732858 4.936481 C 0.806758 -3.043359 3.358781 H 0.437338 -2.340616 2.645174 H 1.325826 -3.839833 2.828100 H -0.103001 -3.460623 3.843005 Methylamine-30water-NPT-pos-1_05587 FINAL SINGLE POINT ENERGY -95.741900994564 Magnitude (Debye) : 1.26580 N 1.597114 -2.390315 4.409207 H 2.416262 -1.983159 3.991811 H 1.037259 -1.736889 4.941770 C 0.812488 -3.049016 3.359742 H 0.455039 -2.340458 2.650978 H 1.310135 -3.837512 2.829399 H -0.108480 -3.450773 3.826657 Methylamine-30water-NPT-pos-1_05588 FINAL SINGLE POINT ENERGY -95.740352162857 Magnitude (Debye) : 1.22432 N 1.596927 -2.386183 4.406612 H 2.420374 -2.011848 3.982530 H 1.035789 -1.739365 4.942576 C 0.817206 -3.054603 3.361672 H 0.471100 -2.334291 2.649995 H 1.300154 -3.838264 2.831835 H -0.109133 -3.441181 3.809473 Methylamine-30water-NPT-pos-1_05589 FINAL SINGLE POINT ENERGY -95.739337085928 Magnitude (Debye) : 1.18411 N 1.596578 -2.383087 4.404082 H 2.427178 -2.033548 3.972449 H 1.035596 -1.739504 4.938643 C 0.820761 -3.059645 3.364414 H 0.486048 -2.323618 2.643025 H 1.298079 -3.844734 2.833929 H -0.106868 -3.432862 3.793215 Methylamine-30water-NPT-pos-1_05590 FINAL SINGLE POINT ENERGY -95.738788596151 Magnitude (Debye) : 1.15273 N 1.596131 -2.381182 4.401609 H 2.436498 -2.047616 3.962198 H 1.036638 -1.736304 4.930194 C 0.823175 -3.063720 3.367537 H 0.501048 -2.311773 2.632509 H 1.304347 -3.857072 2.835585 H -0.104375 -3.426929 3.779716 Methylamine-30water-NPT-pos-1_05591 FINAL SINGLE POINT ENERGY -95.738482680451 Magnitude (Debye) : 1.13857 N 1.595797 -2.380522 4.399111 H 2.446097 -2.054525 3.953207 H 1.038582 -1.728768 4.917731 C 0.824643 -3.066620 3.370469 H 0.517196 -2.302569 2.621312 H 1.317547 -3.872835 2.838259 H -0.104223 -3.424300 3.770451 Methylamine-30water-NPT-pos-1_05592 FINAL SINGLE POINT ENERGY -95.738568493196 Magnitude (Debye) : 1.14773 N 1.595827 -2.381070 4.396511 H 2.452994 -2.055295 3.947024 H 1.041112 -1.716284 4.901705 C 0.825426 -3.068371 3.372690 H 0.535034 -2.299113 2.611724 H 1.335123 -3.888242 2.844191 H -0.107792 -3.425350 3.766125 Methylamine-30water-NPT-pos-1_05593 FINAL SINGLE POINT ENERGY -95.739354630461 Magnitude (Debye) : 1.18142 N 1.596387 -2.382708 4.393813 H 2.454900 -2.051003 3.944583 H 1.044227 -1.698998 4.882254 C 0.825731 -3.069189 3.373869 H 0.554391 -2.303124 2.604934 H 1.354288 -3.899737 2.855390 H -0.114581 -3.429697 3.766470 Methylamine-30water-NPT-pos-1_05594 FINAL SINGLE POINT ENERGY -95.740768618561 Magnitude (Debye) : 1.23536 N 1.597492 -2.385244 4.391121 H 2.451078 -2.042534 3.945803 H 1.048303 -1.677954 4.859182 C 0.825662 -3.069396 3.373929 H 0.574429 -2.314676 2.600827 H 1.372709 -3.905036 2.872957 H -0.122418 -3.436276 3.770403 Methylamine-30water-NPT-pos-1_05595 FINAL SINGLE POINT ENERGY -95.742289154905 Magnitude (Debye) : 1.30133 N 1.599011 -2.388436 4.388622 H 2.442562 -2.030508 3.949549 H 1.053871 -1.654910 4.832230 C 0.825249 -3.069361 3.373026 H 0.593811 -2.332212 2.597976 H 1.388897 -3.903574 2.896846 H -0.128402 -3.443677 3.776448 Methylamine-30water-NPT-pos-1_05596 FINAL SINGLE POINT ENERGY -95.743322826985 Magnitude (Debye) : 1.36986 N 1.600716 -2.392022 4.386535 H 2.431775 -2.015367 3.953924 H 1.061264 -1.631892 4.801477 C 0.824507 -3.069433 3.371503 H 0.610938 -2.352859 2.593873 H 1.402380 -3.896572 2.925876 H -0.129995 -3.450540 3.783178 Methylamine-30water-NPT-pos-1_05597 FINAL SINGLE POINT ENERGY -95.743656052229 Magnitude (Debye) : 1.43264 N 1.602368 -2.395738 4.385032 H 2.421602 -1.997634 3.956837 H 1.070327 -1.610709 4.767624 C 0.823460 -3.069860 3.369787 H 0.624294 -2.373205 2.585597 H 1.413731 -3.886825 2.957923 H -0.125802 -3.455864 3.789536 Methylamine-30water-NPT-pos-1_05598 FINAL SINGLE POINT ENERGY -95.743494189258 Magnitude (Debye) : 1.48417 N 1.603812 -2.399312 4.384177 H 2.414188 -1.978348 3.956701 H 1.080316 -1.592581 4.732060 C 0.822161 -3.070716 3.368250 H 0.632838 -2.390534 2.571017 H 1.424323 -3.878131 2.990290 H -0.115946 -3.459178 3.795009 Methylamine-30water-NPT-pos-1_05599 FINAL SINGLE POINT ENERGY -95.743006152035 Magnitude (Debye) : 1.52244 N 1.605029 -2.402457 4.383892 H 2.410112 -1.959390 3.952946 H 1.090018 -1.578002 4.696710 C 0.820717 -3.071884 3.367056 H 0.636319 -2.403979 2.550051 H 1.435698 -3.874224 3.020292 H -0.102115 -3.460623 3.799703 Methylamine-30water-NPT-pos-1_05600 FINAL SINGLE POINT ENERGY -95.742157602424 Magnitude (Debye) : 1.54883 N 1.606125 -2.404879 4.383992 H 2.408494 -1.943355 3.946041 H 1.098013 -1.566845 4.663758 C 0.819340 -3.073159 3.366105 H 0.635284 -2.414755 2.525035 H 1.448599 -3.877405 3.045906 H -0.087255 -3.460917 3.804289 Methylamine-30water-NPT-pos-1_05601 FINAL SINGLE POINT ENERGY -95.741041392884 Magnitude (Debye) : 1.56693 N 1.607253 -2.406311 4.384241 H 2.407845 -1.932941 3.937069 H 1.103033 -1.558640 4.635286 C 0.818367 -3.074408 3.365108 H 0.630810 -2.425267 2.499830 H 1.462236 -3.887617 3.066140 H -0.074831 -3.461128 3.809751 Methylamine-30water-NPT-pos-1_05602 FINAL SINGLE POINT ENERGY -95.740119918884 Magnitude (Debye) : 1.58039 N 1.608528 -2.406545 4.384411 H 2.406952 -1.930200 3.927205 H 1.104268 -1.552911 4.612968 C 0.818175 -3.075681 3.363749 H 0.624141 -2.437889 2.478389 H 1.474400 -3.902645 3.080914 H -0.067652 -3.462217 3.816890 Methylamine-30water-NPT-pos-1_05603 FINAL SINGLE POINT ENERGY -95.739927470622 Magnitude (Debye) : 1.59102 N 1.609978 -2.405450 4.384316 H 2.405407 -1.936012 3.917308 H 1.101553 -1.549415 4.597881 C 0.819035 -3.077208 3.361856 H 0.616397 -2.454085 2.463601 H 1.482357 -3.919256 3.090654 H -0.066721 -3.464531 3.825763 Methylamine-30water-NPT-pos-1_05604 FINAL SINGLE POINT ENERGY -95.740570980967 Magnitude (Debye) : 1.59814 N 1.611532 -2.402992 4.383829 H 2.403743 -1.949895 3.907713 H 1.095387 -1.548199 4.590442 C 0.820999 -3.079329 3.359484 H 0.608403 -2.474044 2.456689 H 1.483862 -3.934424 3.095942 H -0.070831 -3.467588 3.835467 Methylamine-30water-NPT-pos-1_05605 FINAL SINGLE POINT ENERGY -95.741664142552 Magnitude (Debye) : 1.59915 N 1.613029 -2.399234 4.382886 H 2.403284 -1.970131 3.898218 H 1.086796 -1.549452 4.590432 C 0.823914 -3.082407 3.356908 H 0.600595 -2.496651 2.457020 H 1.477821 -3.946157 3.097319 H -0.077237 -3.470334 3.844444 Methylamine-30water-NPT-pos-1_05606 FINAL SINGLE POINT ENERGY -95.742697517166 Magnitude (Debye) : 1.59062 N 1.614273 -2.394327 4.381456 H 2.405687 -1.994189 3.888296 H 1.077112 -1.553268 4.597095 C 0.827492 -3.086725 3.354553 H 0.592987 -2.519690 2.462250 H 1.464556 -3.953890 3.095193 H -0.082857 -3.471647 3.851103 Methylamine-30water-NPT-pos-1_05607 FINAL SINGLE POINT ENERGY -95.743342197488 Magnitude (Debye) : 1.56947 N 1.615101 -2.388485 4.379513 H 2.412180 -2.019357 3.877536 H 1.067701 -1.559415 4.609279 C 0.831399 -3.092408 3.352892 H 0.585249 -2.540297 2.468907 H 1.445798 -3.958585 3.089799 H -0.085320 -3.470776 3.854366 Methylamine-30water-NPT-pos-1_05608 FINAL SINGLE POINT ENERGY -95.743549786095 Magnitude (Debye) : 1.53395 N 1.615462 -2.381955 4.376997 H 2.422741 -2.043320 3.866167 H 1.059713 -1.567217 4.625613 C 0.835303 -3.099368 3.352328 H 0.576964 -2.555757 2.473550 H 1.424408 -3.962543 3.081176 H -0.083556 -3.467575 3.853984 Methylamine-30water-NPT-pos-1_05609 FINAL SINGLE POINT ENERGY -95.743394823538 Magnitude (Debye) : 1.48438 N 1.615463 -2.374999 4.373813 H 2.435802 -2.064401 3.855273 H 1.053925 -1.575610 4.644695 C 0.838918 -3.107294 3.353074 H 0.568052 -2.564447 2.474220 H 1.403769 -3.968731 3.069256 H -0.077990 -3.462545 3.850613 Methylamine-30water-NPT-pos-1_05610 FINAL SINGLE POINT ENERGY -95.742915475119 Magnitude (Debye) : 1.42384 N 1.615329 -2.367885 4.369856 H 2.448756 -2.081416 3.846474 H 1.050708 -1.583365 4.665210 C 0.842054 -3.115731 3.355067 H 0.559100 -2.566443 2.471331 H 1.386819 -3.979531 3.054112 H -0.070432 -3.456754 3.845707 Methylamine-30water-NPT-pos-1_05611 FINAL SINGLE POINT ENERGY -95.742170470063 Magnitude (Debye) : 1.35842 N 1.615319 -2.360877 4.365052 H 2.458979 -2.093412 3.841255 H 1.050132 -1.589420 4.685975 C 0.844663 -3.124224 3.357985 H 0.551305 -2.563348 2.467309 H 1.375114 -3.995374 3.036356 H -0.063613 -3.451617 3.841221 Methylamine-30water-NPT-pos-1_05612 FINAL SINGLE POINT ENERGY -95.741328801631 Magnitude (Debye) : 1.29634 N 1.615632 -2.354206 4.359401 H 2.464769 -2.099508 3.840374 H 1.052138 -1.593196 4.705911 C 0.846834 -3.132459 3.361364 H 0.546051 -2.557546 2.465310 H 1.368514 -4.014225 3.017377 H -0.060308 -3.448551 3.839091 Methylamine-30water-NPT-pos-1_05613 FINAL SINGLE POINT ENERGY -95.740661366410 Magnitude (Debye) : 1.24577 N 1.616353 -2.348062 4.352992 H 2.465872 -2.098867 3.843545 H 1.056646 -1.594744 4.724006 C 0.848695 -3.140293 3.364760 H 0.544421 -2.551386 2.467959 H 1.365706 -4.032416 2.999184 H -0.062166 -3.448552 3.840608 Methylamine-30water-NPT-pos-1_05614 FINAL SINGLE POINT ENERGY -95.740344643440 Magnitude (Debye) : 1.21213 N 1.617438 -2.342587 4.346004 H 2.463540 -2.090757 3.849444 H 1.063532 -1.594651 4.739334 C 0.850297 -3.147707 3.367879 H 0.546862 -2.546625 2.476603 H 1.365079 -4.046147 2.983910 H -0.068821 -3.451890 3.845964 Methylamine-30water-NPT-pos-1_05615 FINAL SINGLE POINT ENERGY -95.740358123960 Magnitude (Debye) : 1.19647 N 1.618754 -2.337879 4.338653 H 2.460067 -2.074663 3.856030 H 1.072468 -1.593752 4.751155 C 0.851566 -3.154721 3.370631 H 0.553050 -2.544138 2.491020 H 1.365410 -4.052716 2.973293 H -0.077932 -3.458117 3.854284 Methylamine-30water-NPT-pos-1_05616 FINAL SINGLE POINT ENERGY -95.740557273098 Magnitude (Debye) : 1.19570 N 1.620163 -2.333996 4.331145 H 2.457733 -2.050502 3.861189 H 1.082772 -1.592789 4.759047 C 0.852354 -3.161327 3.373114 H 0.561908 -2.543816 2.509448 H 1.366226 -4.051158 2.968330 H -0.086126 -3.466350 3.864101 Methylamine-30water-NPT-pos-1_05617 FINAL SINGLE POINT ENERGY -95.740710922141 Magnitude (Debye) : 1.20427 N 1.621633 -2.330950 4.323616 H 2.457488 -2.018943 3.863484 H 1.093331 -1.592178 4.763006 C 0.852511 -3.167455 3.375568 H 0.571754 -2.544649 2.528881 H 1.367932 -4.042424 2.969104 H -0.090215 -3.475653 3.873966 Methylamine-30water-NPT-pos-1_05618 FINAL SINGLE POINT ENERGY -95.740603886384 Magnitude (Debye) : 1.21634 N 1.623302 -2.328692 4.316135 H 2.458205 -1.981643 3.862562 H 1.102703 -1.591968 4.763460 C 0.851946 -3.172958 3.378300 H 0.580601 -2.545101 2.545743 H 1.371758 -4.029197 2.974787 H -0.088095 -3.485308 3.882890 Methylamine-30water-NPT-pos-1_05619 FINAL SINGLE POINT ENERGY -95.740282149695 Magnitude (Debye) : 1.22777 N 1.625438 -2.327107 4.308734 H 2.457159 -1.941136 3.858902 H 1.109369 -1.592021 4.761159 C 0.850645 -3.177611 3.381585 H 0.586594 -2.543813 2.556928 H 1.379476 -4.015249 2.983832 H -0.079188 -3.494980 3.890580 Methylamine-30water-NPT-pos-1_05620 FINAL SINGLE POINT ENERGY -95.740118027181 Magnitude (Debye) : 1.23738 N 1.628328 -2.326024 4.301461 H 2.451358 -1.900352 3.853197 H 1.112079 -1.592338 4.756955 C 0.848699 -3.181135 3.385533 H 0.588462 -2.540461 2.560924 H 1.392752 -4.004210 2.994471 H -0.064541 -3.504771 3.897504 Methylamine-30water-NPT-pos-1_05621 FINAL SINGLE POINT ENERGY -95.740315194004 Magnitude (Debye) : 1.24717 N 1.632158 -2.325236 4.294414 H 2.438788 -1.861984 3.845823 H 1.110152 -1.593337 4.751606 C 0.846340 -3.183278 3.389996 H 0.585750 -2.536188 2.558342 H 1.412220 -3.998065 3.005386 H -0.046603 -3.515212 3.904801 Methylamine-30water-NPT-pos-1_05622 FINAL SINGLE POINT ENERGY -95.740674297473 Magnitude (Debye) : 1.26101 N 1.636952 -2.324541 4.287739 H 2.419078 -1.827971 3.836606 H 1.103613 -1.595924 4.745694 C 0.843959 -3.183913 3.394592 H 0.578726 -2.533273 2.551518 H 1.436788 -3.996269 3.016157 H -0.028598 -3.527126 3.914010 Methylamine-30water-NPT-pos-1_05623 FINAL SINGLE POINT ENERGY -95.740983324606 Magnitude (Debye) : 1.28251 N 1.642555 -2.323773 4.281610 H 2.393582 -1.799195 3.824832 H 1.093127 -1.601284 4.739685 C 0.842023 -3.183091 3.398844 H 0.568078 -2.534241 2.543496 H 1.463770 -3.996225 3.027123 H -0.013425 -3.541291 3.926498 Methylamine-30water-NPT-pos-1_05624 FINAL SINGLE POINT ENERGY -95.741300756713 Magnitude (Debye) : 1.31288 N 1.648665 -2.322829 4.276182 H 2.364976 -1.775439 3.809403 H 1.079788 -1.610500 4.734052 C 0.840921 -3.181024 3.402363 H 0.554597 -2.541014 2.537031 H 1.489783 -3.994692 3.038811 H -0.002413 -3.557938 3.942745 Methylamine-30water-NPT-pos-1_05625 FINAL SINGLE POINT ENERGY -95.741754740619 Magnitude (Debye) : 1.34999 N 1.654906 -2.321667 4.271556 H 2.336405 -1.755674 3.789204 H 1.064863 -1.624170 4.729360 C 0.840838 -3.178039 3.404978 H 0.538953 -2.554396 2.533923 H 1.511762 -3.989112 3.051416 H 0.005289 -3.576382 3.961911 Methylamine-30water-NPT-pos-1_05626 FINAL SINGLE POINT ENERGY -95.742316021142 Magnitude (Debye) : 1.38916 N 1.660926 -2.320272 4.267741 H 2.310380 -1.738741 3.763684 H 1.049580 -1.642171 4.726288 C 0.841751 -3.174529 3.406765 H 0.521555 -2.573918 2.534706 H 1.527684 -3.978358 3.064546 H 0.012181 -3.595113 3.982062 Methylamine-30water-NPT-pos-1_05627 FINAL SINGLE POINT ENERGY -95.742734996386 Magnitude (Debye) : 1.42478 N 1.666488 -2.318607 4.264639 H 2.287883 -1.724128 3.733469 H 1.034980 -1.663615 4.725591 C 0.843502 -3.170903 3.408008 H 0.502470 -2.597957 2.538629 H 1.536923 -3.962987 3.077201 H 0.021174 -3.612293 4.000912 Methylamine-30water-NPT-pos-1_05628 FINAL SINGLE POINT ENERGY -95.742688810741 Magnitude (Debye) : 1.45205 N 1.671498 -2.316586 4.262055 H 2.268267 -1.712276 3.700573 H 1.021872 -1.687006 4.727994 C 0.845888 -3.167518 3.409113 H 0.481435 -2.624077 2.543931 H 1.540340 -3.945145 3.087876 H 0.034470 -3.626337 4.016583 Methylamine-30water-NPT-pos-1_05629 FINAL SINGLE POINT ENERGY -95.742138591428 Magnitude (Debye) : 1.46794 N 1.675961 -2.314093 4.259737 H 2.249970 -1.704151 3.667968 H 1.010883 -1.710547 4.734049 C 0.848706 -3.164622 3.410498 H 0.458027 -2.649605 2.548503 H 1.540086 -3.928140 3.094745 H 0.052954 -3.636334 4.028092 Methylamine-30water-NPT-pos-1_05630 FINAL SINGLE POINT ENERGY -95.741469174888 Magnitude (Debye) : 1.47139 N 1.679898 -2.311024 4.257439 H 2.231487 -1.700440 3.638719 H 1.002586 -1.732517 4.743989 C 0.851789 -3.162324 3.412462 H 0.432045 -2.672332 2.550841 H 1.538975 -3.915573 3.095992 H 0.076017 -3.642269 4.035569 Methylamine-30water-NPT-pos-1_05631 FINAL SINGLE POINT ENERGY -95.741054957152 Magnitude (Debye) : 1.46326 N 1.683294 -2.307331 4.254977 H 2.212097 -1.700922 3.615164 H 0.997643 -1.751598 4.757634 C 0.855046 -3.160627 3.415080 H 0.403958 -2.691039 2.550872 H 1.539408 -3.910049 3.090290 H 0.101687 -3.645086 4.040272 Methylamine-30water-NPT-pos-1_05632 FINAL SINGLE POINT ENERGY -95.740827402701 Magnitude (Debye) : 1.44619 N 1.686069 -2.303043 4.252268 H 2.192196 -1.704190 3.598361 H 0.996834 -1.767018 4.774377 C 0.858502 -3.159512 3.418155 H 0.375110 -2.705554 2.550103 H 1.542257 -3.911969 3.077308 H 0.127035 -3.646555 4.044349 Methylamine-30water-NPT-pos-1_05633 FINAL SINGLE POINT ENERGY -95.740520275808 Magnitude (Debye) : 1.42402 N 1.688088 -2.298281 4.249331 H 2.173263 -1.707746 3.587860 H 1.000908 -1.778517 4.793282 C 0.862286 -3.159004 3.421289 H 0.347477 -2.716352 2.550976 H 1.546538 -3.919249 3.057938 H 0.148950 -3.648836 4.050262 Methylamine-30water-NPT-pos-1_05634 FINAL SINGLE POINT ENERGY -95.740228901836 Magnitude (Debye) : 1.40048 N 1.689199 -2.293232 4.246264 H 2.157465 -1.708471 3.581975 H 1.010301 -1.786156 4.813273 C 0.866522 -3.159199 3.424045 H 0.323133 -2.724050 2.555929 H 1.550103 -3.928221 3.034060 H 0.165233 -3.653723 4.059843 Methylamine-30water-NPT-pos-1_05635 FINAL SINGLE POINT ENERGY -95.740405460199 Magnitude (Debye) : 1.37784 N 1.689303 -2.288106 4.243184 H 2.146910 -1.703545 3.578662 H 1.024883 -1.790124 4.833360 C 0.871210 -3.160246 3.426118 H 0.303709 -2.729045 2.566659 H 1.550772 -3.935029 3.008023 H 0.175533 -3.661901 4.073403 Methylamine-30water-NPT-pos-1_05636 FINAL SINGLE POINT ENERGY -95.741248908050 Magnitude (Debye) : 1.35653 N 1.688427 -2.283064 4.240161 H 2.142748 -1.691585 3.576794 H 1.043849 -1.790605 4.852813 C 0.876185 -3.162320 3.427448 H 0.290006 -2.731361 2.583731 H 1.547188 -3.936745 2.982098 H 0.181479 -3.672710 4.089515 Methylamine-30water-NPT-pos-1_05637 FINAL SINGLE POINT ENERGY -95.742426908960 Magnitude (Debye) : 1.33551 N 1.686752 -2.278163 4.237171 H 2.144631 -1.673321 3.576940 H 1.065821 -1.787758 4.871220 C 0.881174 -3.165557 3.428210 H 0.281797 -2.730617 2.606471 H 1.539208 -3.931953 2.958056 H 0.185868 -3.684613 4.105650 Methylamine-30water-NPT-pos-1_05638 FINAL SINGLE POINT ENERGY -95.743382664924 Magnitude (Debye) : 1.31290 N 1.684583 -2.273358 4.234124 H 2.150916 -1.651279 3.580969 H 1.089133 -1.781832 4.888366 C 0.885887 -3.169986 3.428747 H 0.277815 -2.726087 2.633090 H 1.527966 -3.920915 2.936863 H 0.191547 -3.695954 4.119191 Methylamine-30water-NPT-pos-1_05639 FINAL SINGLE POINT ENERGY -95.743823142917 Magnitude (Debye) : 1.28656 N 1.682272 -2.268549 4.230948 H 2.159417 -1.628698 3.590815 H 1.112176 -1.773349 4.904025 C 0.890076 -3.175472 3.429477 H 0.275991 -2.716873 2.661072 H 1.515733 -3.905454 2.918483 H 0.200577 -3.705572 4.128226 Methylamine-30water-NPT-pos-1_05640 FINAL SINGLE POINT ENERGY -95.743816378383 Magnitude (Debye) : 1.25486 N 1.680138 -2.263630 4.227669 H 2.168191 -1.608419 3.607354 H 1.133656 -1.763252 4.917793 C 0.893553 -3.181707 3.430789 H 0.274019 -2.702273 2.687871 H 1.505523 -3.888479 2.901899 H 0.213827 -3.713120 4.131989 Methylamine-30water-NPT-pos-1_05641 FINAL SINGLE POINT ENERGY -95.743569812895 Magnitude (Debye) : 1.21752 N 1.678423 -2.258538 4.224428 H 2.176064 -1.592135 3.629855 H 1.152632 -1.752872 4.929089 C 0.896198 -3.188225 3.432925 H 0.270154 -2.682321 2.711758 H 1.500348 -3.873061 2.885514 H 0.230863 -3.719175 4.131010 Methylamine-30water-NPT-pos-1_05642 FINAL SINGLE POINT ENERGY -95.743045518976 Magnitude (Debye) : 1.17625 N 1.677260 -2.253278 4.221448 H 2.182883 -1.580082 3.655982 H 1.168398 -1.743720 4.937358 C 0.897991 -3.194473 3.435863 H 0.263843 -2.658242 2.732349 H 1.502162 -3.861156 2.868018 H 0.250054 -3.725189 4.127055 Methylamine-30water-NPT-pos-1_05643 FINAL SINGLE POINT ENERGY -95.741971258932 Magnitude (Debye) : 1.13477 N 1.676676 -2.247929 4.218973 H 2.189478 -1.571133 3.682254 H 1.180315 -1.737154 4.942347 C 0.899049 -3.199898 3.439272 H 0.255774 -2.632477 2.750468 H 1.511005 -3.852678 2.849299 H 0.268949 -3.733223 4.122759 Methylamine-30water-NPT-pos-1_05644 FINAL SINGLE POINT ENERGY -95.740424942303 Magnitude (Debye) : 1.09790 N 1.676623 -2.242637 4.217207 H 2.197218 -1.563420 3.704912 H 1.187698 -1.734070 4.944314 C 0.899615 -3.204036 3.442630 H 0.247321 -2.608178 2.767482 H 1.524994 -3.845646 2.830712 H 0.285065 -3.745346 4.120834 Methylamine-30water-NPT-pos-1_05645 FINAL SINGLE POINT ENERGY -95.739020868396 Magnitude (Debye) : 1.07017 N 1.677052 -2.237554 4.216271 H 2.207161 -1.555417 3.721014 H 1.189840 -1.734713 4.944040 C 0.899962 -3.206592 3.445441 H 0.239833 -2.588448 2.784603 H 1.541179 -3.837301 2.814474 H 0.296971 -3.762722 4.122909 Methylamine-30water-NPT-pos-1_05646 FINAL SINGLE POINT ENERGY -95.738285020384 Magnitude (Debye) : 1.05456 N 1.677981 -2.232775 4.216176 H 2.219155 -1.546964 3.729301 H 1.186173 -1.738679 4.942595 C 0.900280 -3.207475 3.447435 H 0.234103 -2.575680 2.802449 H 1.556612 -3.825296 2.802716 H 0.305061 -3.784821 4.128640 Methylamine-30water-NPT-pos-1_05647 FINAL SINGLE POINT ENERGY -95.738183202256 Magnitude (Debye) : 1.05205 N 1.679502 -2.228300 4.216854 H 2.231583 -1.539425 3.730303 H 1.176513 -1.745132 4.940908 C 0.900641 -3.206786 3.448635 H 0.230124 -2.571130 2.820882 H 1.569127 -3.808409 2.796751 H 0.311367 -3.809397 4.135845 Methylamine-30water-NPT-pos-1_05648 FINAL SINGLE POINT ENERGY -95.738459453229 Magnitude (Debye) : 1.06183 N 1.681727 -2.224060 4.218217 H 2.241966 -1.534843 3.725688 H 1.161327 -1.753125 4.939341 C 0.901055 -3.204755 3.449292 H 0.227016 -2.574719 2.839006 H 1.577724 -3.786744 2.796696 H 0.318557 -3.833311 4.141568 Methylamine-30water-NPT-pos-1_05649 FINAL SINGLE POINT ENERGY -95.738918122915 Magnitude (Debye) : 1.08168 N 1.684702 -2.219980 4.220220 H 2.247937 -1.534794 3.717376 H 1.141852 -1.761856 4.937481 C 0.901532 -3.201651 3.449797 H 0.223117 -2.585066 2.855299 H 1.582715 -3.761657 2.801380 H 0.328892 -3.853581 4.143276 Methylamine-30water-NPT-pos-1_05650 FINAL SINGLE POINT ENERGY -95.739450576026 Magnitude (Debye) : 1.10863 N 1.688346 -2.216023 4.222877 H 2.248013 -1.539620 3.706847 H 1.119981 -1.770707 4.934310 C 0.902118 -3.197707 3.450572 H 0.216290 -2.599817 2.867927 H 1.585626 -3.735451 2.808471 H 0.343625 -3.868173 4.139618 Methylamine-30water-NPT-pos-1_05651 FINAL SINGLE POINT ENERGY -95.740036953670 Magnitude (Debye) : 1.13953 N 1.692441 -2.212228 4.226240 H 2.241953 -1.548208 3.694784 H 1.097899 -1.779085 4.928673 C 0.902888 -3.193053 3.451968 H 0.204585 -2.616337 2.875296 H 1.588767 -3.710830 2.814939 H 0.362792 -3.876434 4.130738 Methylamine-30water-NPT-pos-1_05652 FINAL SINGLE POINT ENERGY -95.740684618719 Magnitude (Debye) : 1.17179 N 1.696667 -2.208704 4.230348 H 2.230690 -1.558242 3.681025 H 1.077606 -1.786218 4.919794 C 0.903936 -3.187686 3.454129 H 0.187159 -2.632598 2.876750 H 1.594357 -3.690082 2.817898 H 0.385242 -3.879273 4.118281 Methylamine-30water-NPT-pos-1_05653 FINAL SINGLE POINT ENERGY -95.741230359390 Magnitude (Debye) : 1.20429 N 1.700673 -2.205603 4.235180 H 2.215842 -1.566886 3.664904 H 1.060486 -1.791047 4.907640 C 0.905382 -3.181488 3.456886 H 0.164976 -2.647769 2.873040 H 1.603411 -3.674249 2.815653 H 0.408865 -3.879064 4.105146 Methylamine-30water-NPT-pos-1_05654 FINAL SINGLE POINT ENERGY -95.741498890456 Magnitude (Debye) : 1.23799 N 1.704173 -2.203054 4.240619 H 2.198927 -1.571796 3.645985 H 1.047058 -1.792250 4.893015 C 0.907378 -3.174317 3.459786 H 0.140719 -2.662100 2.866200 H 1.615114 -3.662797 2.808326 H 0.431121 -3.879085 4.094799 Methylamine-30water-NPT-pos-1_05655 FINAL SINGLE POINT ENERGY -95.741598691208 Magnitude (Debye) : 1.27560 N 1.707019 -2.201098 4.246427 H 2.180662 -1.572026 3.624888 H 1.036994 -1.788412 4.877365 C 0.910073 -3.166144 3.462273 H 0.117905 -2.676270 2.858874 H 1.627165 -3.654023 2.797616 H 0.449927 -3.882282 4.090075 Methylamine-30water-NPT-pos-1_05656 FINAL SINGLE POINT ENERGY -95.741762413556 Magnitude (Debye) : 1.32000 N 1.709198 -2.199651 4.252268 H 2.160888 -1.568239 3.603593 H 1.029453 -1.778335 4.862320 C 0.913527 -3.157159 3.463923 H 0.099818 -2.690727 2.853571 H 1.636823 -3.645874 2.785939 H 0.464568 -3.889739 4.091880 Methylamine-30water-NPT-pos-1_05657 FINAL SINGLE POINT ENERGY -95.742041536696 Magnitude (Debye) : 1.37230 N 1.710760 -2.198523 4.257800 H 2.139158 -1.562097 3.584888 H 1.023683 -1.761456 4.849120 C 0.917667 -3.147801 3.464588 H 0.088718 -2.705334 2.852129 H 1.641908 -3.636664 2.775533 H 0.475929 -3.899994 4.098753 Methylamine-30water-NPT-pos-1_05658 FINAL SINGLE POINT ENERGY -95.742392804397 Magnitude (Debye) : 1.43068 N 1.711733 -2.197451 4.262773 H 2.115475 -1.555351 3.571380 H 1.019568 -1.738213 4.838193 C 0.922322 -3.138652 3.464392 H 0.085437 -2.719268 2.855436 H 1.641400 -3.625448 2.767876 H 0.485851 -3.909834 4.107689 Methylamine-30water-NPT-pos-1_05659 FINAL SINGLE POINT ENERGY -95.742718134416 Magnitude (Debye) : 1.49047 N 1.712073 -2.196147 4.267083 H 2.090722 -1.549150 3.564642 H 1.017767 -1.710159 4.829172 C 0.927298 -3.130286 3.463634 H 0.089225 -2.731081 2.863324 H 1.635661 -3.612153 2.763380 H 0.496175 -3.915844 4.115485 Methylamine-30water-NPT-pos-1_05660 FINAL SINGLE POINT ENERGY -95.742838003557 Magnitude (Debye) : 1.54520 N 1.711685 -2.194342 4.270767 H 2.066711 -1.543734 3.564799 H 1.019314 -1.679696 4.821324 C 0.932434 -3.123139 3.462704 H 0.097828 -2.738844 2.874599 H 1.626383 -3.597527 2.761306 H 0.508113 -3.915665 4.119770 Methylamine-30water-NPT-pos-1_05661 FINAL SINGLE POINT ENERGY -95.742639874868 Magnitude (Debye) : 1.58812 N 1.710468 -2.191830 4.273945 H 2.045931 -1.538453 3.570551 H 1.024978 -1.649536 4.814108 C 0.937619 -3.117439 3.462003 H 0.107902 -2.740435 2.887306 H 1.616292 -3.582947 2.759907 H 0.521983 -3.908635 4.119509 Methylamine-30water-NPT-pos-1_05662 FINAL SINGLE POINT ENERGY -95.742286009582 Magnitude (Debye) : 1.61370 N 1.708370 -2.188498 4.276763 H 2.031110 -1.532092 3.579610 H 1.034727 -1.622114 4.807556 C 0.942786 -3.113178 3.461847 H 0.115937 -2.734009 2.899319 H 1.608498 -3.569996 2.756910 H 0.537173 -3.895967 4.115156 Methylamine-30water-NPT-pos-1_05663 FINAL SINGLE POINT ENERGY -95.742121700765 Magnitude (Debye) : 1.61877 N 1.705431 -2.184325 4.279326 H 2.024645 -1.523525 3.589542 H 1.047511 -1.599121 4.802380 C 0.947884 -3.110128 3.462346 H 0.119609 -2.718637 2.909191 H 1.605512 -3.559830 2.750399 H 0.552218 -3.880618 4.108562 Methylamine-30water-NPT-pos-1_05664 FINAL SINGLE POINT ENERGY -95.742223692148 Magnitude (Debye) : 1.60319 N 1.701811 -2.179349 4.281654 H 2.028031 -1.512487 3.598751 H 1.061371 -1.581264 4.799818 C 0.952857 -3.107891 3.463312 H 0.118839 -2.694840 2.916797 H 1.608291 -3.552602 2.739783 H 0.565071 -3.866711 4.102544 Methylamine-30water-NPT-pos-1_05665 FINAL SINGLE POINT ENERGY -95.742394541550 Magnitude (Debye) : 1.57008 N 1.697785 -2.173626 4.283665 H 2.041475 -1.500044 3.607107 H 1.073858 -1.568316 4.801260 C 0.957638 -3.106005 3.464308 H 0.115748 -2.664663 2.923263 H 1.615914 -3.547319 2.726227 H 0.573687 -3.858305 4.099890 Methylamine-30water-NPT-pos-1_05666 FINAL SINGLE POINT ENERGY -95.742492452965 Magnitude (Debye) : 1.52505 N 1.693694 -2.167204 4.285227 H 2.063842 -1.488365 3.615802 H 1.082682 -1.559525 4.807731 C 0.962129 -3.104089 3.464861 H 0.113517 -2.631198 2.930250 H 1.626122 -3.542309 2.712197 H 0.576882 -3.857674 4.101969 Methylamine-30water-NPT-pos-1_05667 FINAL SINGLE POINT ENERGY -95.742457226730 Magnitude (Debye) : 1.47459 N 1.689880 -2.160127 4.286251 H 2.092968 -1.479915 3.626611 H 1.086398 -1.554217 4.819347 C 0.966186 -3.101949 3.464680 H 0.115028 -2.597835 2.939147 H 1.636295 -3.535915 2.700477 H 0.574939 -3.864122 4.107781 Methylamine-30water-NPT-pos-1_05668 FINAL SINGLE POINT ENERGY -95.742243729031 Magnitude (Debye) : 1.42401 N 1.686610 -2.152434 4.286765 H 2.126175 -1.476565 3.641035 H 1.084827 -1.552287 4.834997 C 0.969635 -3.099564 3.463737 H 0.121982 -2.567593 2.950560 H 1.644301 -3.527024 2.693258 H 0.569458 -3.874379 4.114346 Methylamine-30water-NPT-pos-1_05669 FINAL SINGLE POINT ENERGY -95.741921680880 Magnitude (Debye) : 1.37589 N 1.684042 -2.144186 4.286937 H 2.160860 -1.478999 3.659719 H 1.078969 -1.554184 4.852482 C 0.972323 -3.096980 3.462205 H 0.134538 -2.542653 2.964146 H 1.648986 -3.515302 2.691575 H 0.562588 -3.884221 4.118106 Methylamine-30water-NPT-pos-1_05670 FINAL SINGLE POINT ENERGY -95.741568414800 Magnitude (Debye) : 1.33001 N 1.682215 -2.135499 4.287038 H 2.194994 -1.486512 3.682213 H 1.070494 -1.560446 4.869097 C 0.974166 -3.094215 3.460360 H 0.151317 -2.524073 2.978642 H 1.650363 -3.501214 2.695092 H 0.556264 -3.890058 4.116255 Methylamine-30water-NPT-pos-1_05671 FINAL SINGLE POINT ENERGY -95.741089747691 Magnitude (Debye) : 1.28462 N 1.681074 -2.126575 4.287378 H 2.227462 -1.497179 3.707078 H 1.061096 -1.571120 4.882393 C 0.975181 -3.091210 3.458516 H 0.169604 -2.511673 2.992043 H 1.649585 -3.485909 2.702155 H 0.551750 -3.889846 4.107468 Methylamine-30water-NPT-pos-1_05672 FINAL SINGLE POINT ENERGY -95.740335577845 Magnitude (Debye) : 1.23826 N 1.680505 -2.117705 4.288247 H 2.258096 -1.508374 3.732319 H 1.051977 -1.585381 4.890836 C 0.975486 -3.087838 3.456966 H 0.185832 -2.504148 3.001919 H 1.648659 -3.470971 2.710167 H 0.549452 -3.883438 4.092139 Methylamine-30water-NPT-pos-1_05673 FINAL SINGLE POINT ENERGY -95.739376010679 Magnitude (Debye) : 1.19090 N 1.680398 -2.109236 4.289846 H 2.287266 -1.517557 3.756066 H 1.043536 -1.601454 4.894152 C 0.975302 -3.083900 3.455904 H 0.196433 -2.499548 3.005917 H 1.649809 -3.457989 2.716323 H 0.548865 -3.872589 4.072305 Methylamine-30water-NPT-pos-1_05674 FINAL SINGLE POINT ENERGY -95.738520697004 Magnitude (Debye) : 1.14413 N 1.680707 -2.101512 4.292252 H 2.315100 -1.523083 3.777230 H 1.035316 -1.616821 4.893310 C 0.974914 -3.079128 3.455323 H 0.199024 -2.496143 3.002428 H 1.654574 -3.448030 2.718613 H 0.548673 -3.860625 4.051275 Methylamine-30water-NPT-pos-1_05675 FINAL SINGLE POINT ENERGY -95.738047960867 Magnitude (Debye) : 1.10117 N 1.681483 -2.094817 4.295415 H 2.340827 -1.524599 3.795796 H 1.026305 -1.628713 4.890047 C 0.974618 -3.073207 3.454971 H 0.193438 -2.493268 2.991189 H 1.663040 -3.441247 2.716636 H 0.547147 -3.851542 4.032794 Methylamine-30water-NPT-pos-1_05676 FINAL SINGLE POINT ENERGY -95.738106686135 Magnitude (Debye) : 1.06694 N 1.682824 -2.089330 4.299237 H 2.362787 -1.522795 3.812540 H 1.015620 -1.634786 4.886042 C 0.974638 -3.065884 3.454433 H 0.181864 -2.491555 2.973455 H 1.673762 -3.436903 2.711678 H 0.542960 -3.848393 4.019746 Methylamine-30water-NPT-pos-1_05677 FINAL SINGLE POINT ENERGY -95.738565485347 Magnitude (Debye) : 1.04769 N 1.684777 -2.085120 4.303663 H 2.379065 -1.518744 3.828376 H 1.003320 -1.633779 4.882062 C 0.975048 -3.057114 3.453319 H 0.167984 -2.492356 2.951599 H 1.684418 -3.433769 2.706032 H 0.536076 -3.851637 4.012940 Methylamine-30water-NPT-pos-1_05678 FINAL SINGLE POINT ENERGY -95.739117894218 Magnitude (Debye) : 1.04912 N 1.687259 -2.082145 4.308719 H 2.388274 -1.513273 3.843767 H 0.990763 -1.625762 4.877643 C 0.975771 -3.047120 3.451393 H 0.155704 -2.496878 2.928405 H 1.692736 -3.430599 2.702046 H 0.527984 -3.858745 4.010945 Methylamine-30water-NPT-pos-1_05679 FINAL SINGLE POINT ENERGY -95.739695661689 Magnitude (Debye) : 1.07400 N 1.690049 -2.080291 4.314491 H 2.390062 -1.506626 3.858441 H 0.980180 -1.611881 4.871540 C 0.976639 -3.036301 3.448596 H 0.148151 -2.505551 2.906405 H 1.697202 -3.426478 2.701388 H 0.521015 -3.865468 4.011102 Methylamine-30water-NPT-pos-1_05680 FINAL SINGLE POINT ENERGY -95.740554749515 Magnitude (Debye) : 1.12089 N 1.692856 -2.079404 4.321059 H 2.385198 -1.498443 3.871434 H 0.973774 -1.593808 4.862549 C 0.977487 -3.025097 3.445000 H 0.147092 -2.517779 2.887430 H 1.697437 -3.421010 2.704660 H 0.517366 -3.867650 4.010788 Methylamine-30water-NPT-pos-1_05681 FINAL SINGLE POINT ENERGY -95.741838851196 Magnitude (Debye) : 1.18465 N 1.695404 -2.079326 4.328440 H 2.375265 -1.488034 3.881397 H 0.972908 -1.573218 4.850182 C 0.978214 -3.013886 3.440784 H 0.152684 -2.531945 2.872338 H 1.694292 -3.414385 2.711317 H 0.518433 -3.862490 4.008248 Methylamine-30water-NPT-pos-1_05682 FINAL SINGLE POINT ENERGY -95.743254327784 Magnitude (Debye) : 1.25805 N 1.697513 -2.079901 4.336557 H 2.362052 -1.474881 3.887082 H 0.977671 -1.551419 4.834966 C 0.978826 -3.002940 3.436212 H 0.163467 -2.545587 2.860895 H 1.689703 -3.407334 2.719811 H 0.524531 -3.849109 4.002915 Methylamine-30water-NPT-pos-1_05683 FINAL SINGLE POINT ENERGY -95.744196218415 Magnitude (Debye) : 1.33325 N 1.699148 -2.080959 4.345217 H 2.346911 -1.459209 3.887835 H 0.986842 -1.529186 4.818371 C 0.979451 -2.992404 3.431600 H 0.176643 -2.555715 2.851851 H 1.686266 -3.400926 2.728006 H 0.534834 -3.828682 3.995461 Methylamine-30water-NPT-pos-1_05684 FINAL SINGLE POINT ENERGY -95.744318970977 Magnitude (Debye) : 1.40324 N 1.700415 -2.082298 4.354130 H 2.330456 -1.442287 3.883879 H 0.998259 -1.506823 4.802449 C 0.980336 -2.982298 3.427234 H 0.188809 -2.559337 2.843339 H 1.686495 -3.396176 2.733855 H 0.547459 -3.804296 3.987674 Methylamine-30water-NPT-pos-1_05685 FINAL SINGLE POINT ENERGY -95.743892849674 Magnitude (Debye) : 1.46308 N 1.701493 -2.083686 4.362951 H 2.312778 -1.426228 3.876239 H 1.009512 -1.484512 4.789280 C 0.981791 -2.972530 3.423259 H 0.197201 -2.554203 2.833701 H 1.691914 -3.393554 2.736194 H 0.559754 -3.780369 3.982059 Methylamine-30water-NPT-pos-1_05686 FINAL SINGLE POINT ENERGY -95.743478975081 Magnitude (Debye) : 1.51054 N 1.702531 -2.084863 4.371352 H 2.293950 -1.413368 3.866361 H 1.018751 -1.462832 4.780400 C 0.984084 -2.962960 3.419628 H 0.200957 -2.539516 2.822445 H 1.702436 -3.392659 2.735224 H 0.568958 -3.761367 3.980972 Methylamine-30water-NPT-pos-1_05687 FINAL SINGLE POINT ENERGY -95.743276488967 Magnitude (Debye) : 1.54606 N 1.703579 -2.085560 4.379066 H 2.274456 -1.405553 3.855661 H 1.025194 -1.443115 4.776461 C 0.987322 -2.953500 3.416158 H 0.201545 -2.516189 2.810670 H 1.716441 -3.392295 2.732350 H 0.573133 -3.749982 3.985370 Methylamine-30water-NPT-pos-1_05688 FINAL SINGLE POINT ENERGY -95.742970828636 Magnitude (Debye) : 1.57181 N 1.704565 -2.085538 4.385899 H 2.255342 -1.403635 3.845161 H 1.029050 -1.427316 4.777279 C 0.991399 -2.944202 3.412684 H 0.201981 -2.486463 2.800587 H 1.731465 -3.390902 2.729517 H 0.571870 -3.745836 3.993929 Methylamine-30water-NPT-pos-1_05689 FINAL SINGLE POINT ENERGY -95.742289718120 Magnitude (Debye) : 1.59027 N 1.705335 -2.084628 4.391724 H 2.238134 -1.407262 3.835335 H 1.031026 -1.417447 4.782141 C 0.996049 -2.935247 3.409172 H 0.205507 -2.453144 2.794549 H 1.745070 -3.387081 2.728463 H 0.566181 -3.745872 4.003373 Methylamine-30water-NPT-pos-1_05690 FINAL SINGLE POINT ENERGY -95.741515234538 Magnitude (Debye) : 1.60295 N 1.705715 -2.082772 4.396472 H 2.224598 -1.414986 3.826153 H 1.031767 -1.414908 4.790166 C 1.000952 -2.926845 3.405728 H 0.214532 -2.418904 2.794224 H 1.755506 -3.379966 2.730207 H 0.557754 -3.746030 4.009774 Methylamine-30water-NPT-pos-1_05691 FINAL SINGLE POINT ENERGY -95.741176383941 Magnitude (Debye) : 1.61000 N 1.705570 -2.080031 4.400117 H 2.216381 -1.424682 3.817363 H 1.031510 -1.420030 4.800589 C 1.005812 -2.919146 3.402553 H 0.230112 -2.385797 2.800174 H 1.762081 -3.369417 2.734820 H 0.548195 -3.742854 4.009842 Methylamine-30water-NPT-pos-1_05692 FINAL SINGLE POINT ENERGY -95.741445518039 Magnitude (Debye) : 1.61062 N 1.704858 -2.076562 4.402660 H 2.214572 -1.434180 3.808925 H 1.029971 -1.431945 4.812919 C 1.010412 -2.912195 3.399902 H 0.251822 -2.354983 2.811742 H 1.765264 -3.356048 2.741411 H 0.538588 -3.734368 4.001664 Methylamine-30water-NPT-pos-1_05693 FINAL SINGLE POINT ENERGY -95.741915493436 Magnitude (Debye) : 1.60363 N 1.703658 -2.072573 4.404104 H 2.219329 -1.441887 3.801460 H 1.026485 -1.448797 4.826957 C 1.014626 -2.905937 3.398030 H 0.277867 -2.326596 2.827137 H 1.766549 -3.341092 2.748309 H 0.529291 -3.720358 3.984947 Methylamine-30water-NPT-pos-1_05694 FINAL SINGLE POINT ENERGY -95.741992556314 Magnitude (Debye) : 1.58771 N 1.702149 -2.068281 4.404459 H 2.229757 -1.447096 3.796411 H 1.020371 -1.468266 4.842634 C 1.018445 -2.900228 3.397133 H 0.305437 -2.299797 2.843695 H 1.768012 -3.326103 2.753471 H 0.519855 -3.702359 3.960990 Methylamine-30water-NPT-pos-1_05695 FINAL SINGLE POINT ENERGY -95.741424525557 Magnitude (Debye) : 1.56150 N 1.700550 -2.063875 4.403778 H 2.244161 -1.449843 3.795735 H 1.011463 -1.488260 4.859716 C 1.021982 -2.894853 3.397273 H 0.331376 -2.273156 2.858391 H 1.771563 -3.312504 2.755121 H 0.509030 -3.683406 3.932425 Methylamine-30water-NPT-pos-1_05696 FINAL SINGLE POINT ENERGY -95.740521812900 Magnitude (Debye) : 1.52410 N 1.699035 -2.059510 4.402195 H 2.260555 -1.450477 3.801274 H 1.000538 -1.507457 4.877488 C 1.025441 -2.889541 3.398304 H 0.353149 -2.245422 2.868589 H 1.778110 -3.301113 2.752425 H 0.495046 -3.667347 3.902601 Methylamine-30water-NPT-pos-1_05697 FINAL SINGLE POINT ENERGY -95.739774754816 Magnitude (Debye) : 1.47617 N 1.697675 -2.055308 4.399945 H 2.277191 -1.449229 3.814135 H 0.989312 -1.525379 4.894686 C 1.029023 -2.884005 3.399864 H 0.369705 -2.216446 2.872778 H 1.787100 -3.291934 2.745852 H 0.476358 -3.657489 3.874528 Methylamine-30water-NPT-pos-1_05698 FINAL SINGLE POINT ENERGY -95.739290754640 Magnitude (Debye) : 1.42099 N 1.696442 -2.051387 4.397334 H 2.292918 -1.445964 3.834349 H 0.979918 -1.542025 4.909773 C 1.032797 -2.878026 3.401466 H 0.381682 -2.187630 2.870867 H 1.796759 -3.284320 2.736964 H 0.452759 -3.654951 3.849783 Methylamine-30water-NPT-pos-1_05699 FINAL SINGLE POINT ENERGY -95.738750490928 Magnitude (Debye) : 1.36441 N 1.695252 -2.047876 4.394694 H 2.307302 -1.440155 3.860904 H 0.974158 -1.557385 4.921453 C 1.036631 -2.871530 3.402626 H 0.390812 -2.161528 2.863870 H 1.804844 -3.277400 2.727811 H 0.426077 -3.657902 3.828196 Methylamine-30water-NPT-pos-1_05700 FINAL SINGLE POINT ENERGY -95.738022047711 Magnitude (Debye) : 1.31332 N 1.694026 -2.044913 4.392329 H 2.320461 -1.431095 3.892081 H 0.972885 -1.571098 4.929145 C 1.040239 -2.864579 3.402933 H 0.399028 -2.140908 2.853272 H 1.809459 -3.270474 2.720259 H 0.399712 -3.662450 3.808566 Methylamine-30water-NPT-pos-1_05701 FINAL SINGLE POINT ENERGY -95.737442480547 Magnitude (Debye) : 1.27354 N 1.692759 -2.042625 4.390465 H 2.332653 -1.418307 3.925978 H 0.975713 -1.582364 4.933239 C 1.043296 -2.857304 3.402078 H 0.407777 -2.127869 2.840464 H 1.809607 -3.263270 2.715524 H 0.377403 -3.664385 3.789690 Methylamine-30water-NPT-pos-1_05702 FINAL SINGLE POINT ENERGY -95.737447352560 Magnitude (Debye) : 1.24810 N 1.691548 -2.041080 4.389222 H 2.343779 -1.401997 3.960967 H 0.981098 -1.590088 4.935030 C 1.045543 -2.849827 3.399859 H 0.417682 -2.123294 2.826384 H 1.805434 -3.256039 2.713925 H 0.362102 -3.660558 3.771002 Methylamine-30water-NPT-pos-1_05703 FINAL SINGLE POINT ENERGY -95.738130852699 Magnitude (Debye) : 1.23670 N 1.690576 -2.040263 4.388624 H 2.353120 -1.383280 3.995850 H 0.986860 -1.593217 4.936287 C 1.046834 -2.842228 3.396196 H 0.428474 -2.126652 2.811346 H 1.798226 -3.249539 2.714873 H 0.355339 -3.649546 3.752743 Methylamine-30water-NPT-pos-1_05704 FINAL SINGLE POINT ENERGY -95.739178001239 Magnitude (Debye) : 1.23645 N 1.690036 -2.040057 4.388664 H 2.359502 -1.363968 4.029674 H 0.991063 -1.591253 4.938518 C 1.047177 -2.834528 3.391125 H 0.439100 -2.136065 2.795008 H 1.790153 -3.244905 2.717059 H 0.356973 -3.631846 3.735919 Methylamine-30water-NPT-pos-1_05705 FINAL SINGLE POINT ENERGY -95.740129126378 Magnitude (Debye) : 1.24327 N 1.690028 -2.040261 4.389366 H 2.361801 -1.346038 4.061442 H 0.992862 -1.584695 4.942237 C 1.046744 -2.826684 3.384766 H 0.447993 -2.148650 2.776493 H 1.783739 -3.243360 2.718901 H 0.365157 -3.609816 3.722168 Methylamine-30water-NPT-pos-1_05706 FINAL SINGLE POINT ENERGY -95.740773744592 Magnitude (Debye) : 1.25332 N 1.690496 -2.040626 4.390795 H 2.359474 -1.331021 4.089935 H 0.992750 -1.575119 4.946739 C 1.045872 -2.818585 3.377243 H 0.453565 -2.161181 2.754752 H 1.781091 -3.245798 2.719171 H 0.376602 -3.587296 3.713515 Methylamine-30water-NPT-pos-1_05707 FINAL SINGLE POINT ENERGY -95.741407059360 Magnitude (Debye) : 1.26415 N 1.691251 -2.040915 4.393013 H 2.352882 -1.319587 4.113724 H 0.992012 -1.564751 4.950555 C 1.044993 -2.810078 3.368616 H 0.454842 -2.170995 2.729176 H 1.783151 -3.252366 2.717563 H 0.387381 -3.568629 3.711908 Methylamine-30water-NPT-pos-1_05708 FINAL SINGLE POINT ENERGY -95.742447381394 Magnitude (Debye) : 1.27531 N 1.692028 -2.040954 4.396018 H 2.343302 -1.311398 4.131341 H 0.991859 -1.555787 4.952260 C 1.044491 -2.801063 3.358866 H 0.451996 -2.176775 2.700236 H 1.789368 -3.262292 2.714864 H 0.394406 -3.556942 3.718442 Methylamine-30water-NPT-pos-1_05709 FINAL SINGLE POINT ENERGY -95.743686477005 Magnitude (Debye) : 1.28803 N 1.692577 -2.040666 4.399699 H 2.332621 -1.305336 4.141517 H 0.992768 -1.549802 4.951146 C 1.044548 -2.791614 3.347969 H 0.446408 -2.178744 2.669703 H 1.798012 -3.274074 2.712595 H 0.396881 -3.552477 3.732548 Methylamine-30water-NPT-pos-1_05710 FINAL SINGLE POINT ENERGY -95.744447232565 Magnitude (Debye) : 1.30403 N 1.692735 -2.040057 4.403835 H 2.322751 -1.300057 4.143465 H 0.994229 -1.547403 4.947519 C 1.045107 -2.782009 3.335997 H 0.440202 -2.178177 2.640236 H 1.806878 -3.285908 2.712375 H 0.396473 -3.552401 3.751794 Methylamine-30water-NPT-pos-1_05711 FINAL SINGLE POINT ENERGY -95.744424899175 Magnitude (Debye) : 1.32410 N 1.692469 -2.039167 4.408102 H 2.314944 -1.294708 4.137138 H 0.994870 -1.548199 4.942592 C 1.045973 -2.772645 3.323168 H 0.435551 -2.176607 2.614580 H 1.814013 -3.296142 2.715346 H 0.396053 -3.552333 3.772546 Methylamine-30water-NPT-pos-1_05712 FINAL SINGLE POINT ENERGY -95.743974602638 Magnitude (Debye) : 1.34755 N 1.691876 -2.038014 4.412112 H 2.309358 -1.289426 4.123397 H 0.992946 -1.551064 4.938026 C 1.046940 -2.763907 3.309834 H 0.434093 -2.175164 2.594813 H 1.818228 -3.303617 2.721841 H 0.398176 -3.548232 3.791010 Methylamine-30water-NPT-pos-1_05713 FINAL SINGLE POINT ENERGY -95.743609784313 Magnitude (Debye) : 1.37259 N 1.691117 -2.036563 4.415483 H 2.305132 -1.285266 4.103979 H 0.987111 -1.554703 4.935229 C 1.047872 -2.756092 3.296456 H 0.436584 -2.174203 2.581880 H 1.819352 -3.307876 2.731291 H 0.404209 -3.537545 3.804057 Methylamine-30water-NPT-pos-1_05714 FINAL SINGLE POINT ENERGY -95.743449595098 Magnitude (Debye) : 1.39713 N 1.690323 -2.034727 4.417911 H 2.300914 -1.283603 4.081220 H 0.977193 -1.558259 4.934672 C 1.048726 -2.749375 3.283562 H 0.442786 -2.173177 2.575390 H 1.818266 -3.309217 2.742326 H 0.414068 -3.519621 3.809694 Methylamine-30water-NPT-pos-1_05715 FINAL SINGLE POINT ENERGY -95.743153346324 Magnitude (Debye) : 1.41942 N 1.689517 -2.032399 4.419204 H 2.295500 -1.285387 4.057610 H 0.964478 -1.561594 4.935625 C 1.049563 -2.743792 3.271680 H 0.451559 -2.170708 2.573697 H 1.816699 -3.308575 2.753013 H 0.426223 -3.495726 3.807295 Methylamine-30water-NPT-pos-1_05716 FINAL SINGLE POINT ENERGY -95.742367671154 Magnitude (Debye) : 1.43818 N 1.688601 -2.029505 4.419279 H 2.288307 -1.290617 4.035328 H 0.951249 -1.565074 4.936500 C 1.050545 -2.739242 3.261249 H 0.461210 -2.164894 2.574279 H 1.816737 -3.307183 2.761271 H 0.437826 -3.468900 3.797701 Methylamine-30water-NPT-pos-1_05717 FINAL SINGLE POINT ENERGY -95.741258332032 Magnitude (Debye) : 1.45231 N 1.687404 -2.026051 4.418123 H 2.279596 -1.298163 4.015895 H 0.939868 -1.569070 4.935549 C 1.051920 -2.735490 3.252516 H 0.470149 -2.153916 2.574517 H 1.820090 -3.306058 2.765389 H 0.445039 -3.443538 3.783079 Methylamine-30water-NPT-pos-1_05718 FINAL SINGLE POINT ENERGY -95.740508463878 Magnitude (Debye) : 1.46081 N 1.685740 -2.022159 4.415756 H 2.270424 -1.305936 4.000024 H 0.931923 -1.573536 4.931554 C 1.053968 -2.732227 3.245485 H 0.477666 -2.136849 2.572658 H 1.827364 -3.305515 2.764496 H 0.443854 -3.424374 3.766257 Methylamine-30water-NPT-pos-1_05719 FINAL SINGLE POINT ENERGY -95.740708142026 Magnitude (Debye) : 1.46327 N 1.683474 -2.018052 4.412205 H 2.262337 -1.311402 3.987735 H 0.927731 -1.577825 4.924223 C 1.056874 -2.729180 3.239973 H 0.484375 -2.114263 2.568475 H 1.837735 -3.305006 2.758757 H 0.431600 -3.414721 3.749383 Methylamine-30water-NPT-pos-1_05720 FINAL SINGLE POINT ENERGY -95.741599106763 Magnitude (Debye) : 1.46078 N 1.680569 -2.014005 4.407481 H 2.256805 -1.312380 3.978727 H 0.926272 -1.580745 4.914263 C 1.060607 -2.726231 3.235746 H 0.491967 -2.088180 2.563152 H 1.849250 -3.303384 2.749196 H 0.408497 -3.414785 3.732622 Methylamine-30water-NPT-pos-1_05721 FINAL SINGLE POINT ENERGY -95.742383073571 Magnitude (Debye) : 1.45600 N 1.677104 -2.010271 4.401562 H 2.254591 -1.307855 3.972866 H 0.925575 -1.580836 4.903084 C 1.064896 -2.723443 3.232616 H 0.502454 -2.061401 2.558526 H 1.859550 -3.299424 2.737284 H 0.377941 -3.421562 3.714161 Methylamine-30water-NPT-pos-1_05722 FINAL SINGLE POINT ENERGY -95.742715432216 Magnitude (Debye) : 1.45217 N 1.673257 -2.007012 4.394441 H 2.255397 -1.298387 3.970478 H 0.923569 -1.576858 4.892190 C 1.069334 -2.720970 3.230437 H 0.517412 -2.036651 2.556233 H 1.866638 -3.292296 2.724505 H 0.345157 -3.430442 3.691549 Methylamine-30water-NPT-pos-1_05723 FINAL SINGLE POINT ENERGY -95.742887075098 Magnitude (Debye) : 1.45158 N 1.669218 -2.004270 4.386184 H 2.258031 -1.285864 3.972207 H 0.919123 -1.568363 4.882448 C 1.073519 -2.718949 3.229055 H 0.537521 -2.015911 2.557130 H 1.869398 -3.281847 2.712024 H 0.315389 -3.437063 3.663068 Methylamine-30water-NPT-pos-1_05724 FINAL SINGLE POINT ENERGY -95.743187474363 Magnitude (Debye) : 1.45481 N 1.665109 -2.001974 4.376991 H 2.260950 -1.272746 3.978561 H 0.912658 -1.556032 4.873643 C 1.077135 -2.717438 3.228288 H 0.562404 -2.000039 2.561029 H 1.867838 -3.268682 2.700510 H 0.292668 -3.438388 3.628329 Methylamine-30water-NPT-pos-1_05725 FINAL SINGLE POINT ENERGY -95.743505953240 Magnitude (Debye) : 1.46065 N 1.660958 -1.999986 4.367196 H 2.262879 -1.261272 3.989466 H 0.905843 -1.541522 4.864669 C 1.079986 -2.716399 3.227925 H 0.590704 -1.988645 2.566671 H 1.863065 -3.254080 2.690075 H 0.279228 -3.433070 3.588277 Methylamine-30water-NPT-pos-1_05726 FINAL SINGLE POINT ENERGY -95.743416535929 Magnitude (Debye) : 1.46663 N 1.656731 -1.998173 4.357212 H 2.263219 -1.252895 4.004054 H 0.900631 -1.526892 4.854181 C 1.082024 -2.715705 3.227724 H 0.620336 -1.980218 2.571916 H 1.857019 -3.239772 2.680374 H 0.275239 -3.421528 3.544960 Methylamine-30water-NPT-pos-1_05727 FINAL SINGLE POINT ENERGY -95.742475497743 Magnitude (Debye) : 1.46950 N 1.652384 -1.996456 4.347475 H 2.262232 -1.248057 4.020733 H 0.898281 -1.513960 4.841269 C 1.083366 -2.715138 3.227398 H 0.648940 -1.972586 2.574192 H 1.851969 -3.227564 2.670865 H 0.278664 -3.405934 3.501225 Methylamine-30water-NPT-pos-1_05728 FINAL SINGLE POINT ENERGY -95.740635735458 Magnitude (Debye) : 1.46620 N 1.647907 -1.994844 4.338392 H 2.260970 -1.246270 4.037455 H 0.898796 -1.503828 4.825877 C 1.084308 -2.714388 3.226592 H 0.674471 -1.963739 2.571218 H 1.849849 -3.218899 2.661206 H 0.285388 -3.389990 3.460311 Methylamine-30water-NPT-pos-1_05729 FINAL SINGLE POINT ENERGY -95.738503128020 Magnitude (Debye) : 1.45513 N 1.643342 -1.993423 4.330283 H 2.260933 -1.246502 4.052118 H 0.900833 -1.496662 4.808872 C 1.085265 -2.713076 3.224862 H 0.695707 -1.952753 2.561782 H 1.851648 -3.214491 2.651621 H 0.290116 -3.378104 3.425234 Methylamine-30water-NPT-pos-1_05730 FINAL SINGLE POINT ENERGY -95.737061334645 Magnitude (Debye) : 1.43735 N 1.638789 -1.992311 4.323363 H 2.263506 -1.247789 4.062993 H 0.902067 -1.491760 4.791799 C 1.086619 -2.710865 3.221720 H 0.712409 -1.940311 2.546168 H 1.857166 -3.214232 2.643016 H 0.288446 -3.373666 3.398049 Methylamine-30water-NPT-pos-1_05731 FINAL SINGLE POINT ENERGY -95.736730356571 Magnitude (Debye) : 1.41666 N 1.634394 -1.991600 4.317734 H 2.269340 -1.249826 4.069058 H 0.900004 -1.487946 4.776342 C 1.088522 -2.707617 3.216719 H 0.725073 -1.928429 2.525957 H 1.865237 -3.217399 2.636753 H 0.279274 -3.377151 3.379411 Methylamine-30water-NPT-pos-1_05732 FINAL SINGLE POINT ENERGY -95.737121713384 Magnitude (Debye) : 1.39822 N 1.630295 -1.991298 4.313431 H 2.278023 -1.253183 4.070113 H 0.893058 -1.484222 4.763635 C 1.090832 -2.703467 3.209543 H 0.734520 -1.919633 2.503387 H 1.874246 -3.223002 2.634226 H 0.265424 -3.385747 3.368744 Methylamine-30water-NPT-pos-1_05733 FINAL SINGLE POINT ENERGY -95.737842081083 Magnitude (Debye) : 1.38640 N 1.626554 -1.991322 4.310449 H 2.288227 -1.258980 4.066672 H 0.881388 -1.480348 4.753756 C 1.093240 -2.698729 3.200053 H 0.741565 -1.916080 2.480648 H 1.882676 -3.230101 2.636425 H 0.251854 -3.394907 3.364786 Methylamine-30water-NPT-pos-1_05734 FINAL SINGLE POINT ENERGY -95.738955210819 Magnitude (Debye) : 1.38325 N 1.623126 -1.991531 4.308747 H 2.298228 -1.268264 4.059701 H 0.866898 -1.476918 4.745777 C 1.095438 -2.693753 3.188297 H 0.746834 -1.918957 2.459366 H 1.889510 -3.238008 2.643666 H 0.243302 -3.400318 3.366044 Methylamine-30water-NPT-pos-1_05735 FINAL SINGLE POINT ENERGY -95.740661753656 Magnitude (Debye) : 1.38822 N 1.619875 -1.991799 4.308228 H 2.306524 -1.281445 4.050359 H 0.852394 -1.474902 4.738318 C 1.097217 -2.688837 3.174519 H 0.750677 -1.928195 2.440278 H 1.894427 -3.246394 2.655502 H 0.242857 -3.399064 3.371053 Methylamine-30water-NPT-pos-1_05736 FINAL SINGLE POINT ENERGY -95.742752403323 Magnitude (Debye) : 1.39896 N 1.616629 -1.992081 4.308724 H 2.312301 -1.298020 4.039787 H 0.840474 -1.475008 4.730229 C 1.098507 -2.684209 3.159138 H 0.753140 -1.942433 2.423087 H 1.897811 -3.255288 2.670811 H 0.251471 -3.390029 3.378509 Methylamine-30water-NPT-pos-1_05737 FINAL SINGLE POINT ENERGY -95.744546689874 Magnitude (Debye) : 1.41213 N 1.613232 -1.992440 4.309999 H 2.315634 -1.316608 4.029001 H 0.832668 -1.477235 4.721027 C 1.099397 -2.680022 3.142717 H 0.754005 -1.959213 2.406503 H 1.900565 -3.264974 2.688031 H 0.267897 -3.373949 3.387412 Methylamine-30water-NPT-pos-1_05738 FINAL SINGLE POINT ENERGY -95.745263775353 Magnitude (Debye) : 1.42431 N 1.609593 -1.993035 4.311766 H 2.317367 -1.335267 4.018850 H 0.829037 -1.480706 4.711024 C 1.100128 -2.676356 3.125881 H 0.752935 -1.975505 2.388593 H 1.903753 -3.275766 2.705469 H 0.288831 -3.353308 3.397198 Methylamine-30water-NPT-pos-1_05739 FINAL SINGLE POINT ENERGY -95.744696463463 Magnitude (Debye) : 1.43277 N 1.605710 -1.994064 4.313703 H 2.318702 -1.351990 4.010079 H 0.828225 -1.483797 4.701166 C 1.101070 -2.673194 3.109211 H 0.749783 -1.988556 2.367536 H 1.908155 -3.287721 2.721603 H 0.309396 -3.331926 3.407800 Methylamine-30water-NPT-pos-1_05740 FINAL SINGLE POINT ENERGY -95.743465317028 Magnitude (Debye) : 1.43626 N 1.601671 -1.995701 4.315479 H 2.320614 -1.365255 4.003438 H 0.828035 -1.484561 4.692648 C 1.102613 -2.670442 3.093137 H 0.744946 -1.996854 2.342594 H 1.913914 -3.300426 2.735274 H 0.324358 -3.313944 3.419430 Methylamine-30water-NPT-pos-1_05741 FINAL SINGLE POINT ENERGY -95.742379086143 Magnitude (Debye) : 1.43552 N 1.597611 -1.998026 4.316791 H 2.323388 -1.374384 3.999772 H 0.826473 -1.481419 4.686357 C 1.105004 -2.668007 3.077935 H 0.739558 -2.000631 2.314729 H 1.920451 -3.313003 2.745723 H 0.330077 -3.302217 3.431913 Methylamine-30water-NPT-pos-1_05742 FINAL SINGLE POINT ENERGY -95.741570199626 Magnitude (Debye) : 1.43305 N 1.593636 -2.000979 4.317402 H 2.326525 -1.379556 3.999957 H 0.822842 -1.473888 4.682369 C 1.108214 -2.665894 3.063800 H 0.735293 -2.001538 2.286383 H 1.926692 -3.324317 2.752520 H 0.326121 -3.297022 3.443912 Methylamine-30water-NPT-pos-1_05743 FINAL SINGLE POINT ENERGY -95.740678467588 Magnitude (Debye) : 1.43210 N 1.589759 -2.004372 4.317160 H 2.329053 -1.381527 4.004695 H 0.818119 -1.462880 4.679821 C 1.111954 -2.664228 3.050922 H 0.733911 -2.001750 2.260581 H 1.931457 -3.333301 2.755445 H 0.315175 -3.296236 3.452836 Methylamine-30water-NPT-pos-1_05744 FINAL SINGLE POINT ENERGY -95.739744303518 Magnitude (Debye) : 1.43500 N 1.585909 -2.007947 4.315987 H 2.330022 -1.381252 4.014275 H 0.814324 -1.450343 4.677281 C 1.115821 -2.663175 3.039504 H 0.736804 -2.003069 2.239947 H 1.933870 -3.339233 2.754404 H 0.301396 -3.296747 3.455638 Methylamine-30water-NPT-pos-1_05745 FINAL SINGLE POINT ENERGY -95.739321722153 Magnitude (Debye) : 1.44225 N 1.581981 -2.011462 4.313868 H 2.328941 -1.379603 4.028444 H 0.813373 -1.438504 4.673347 C 1.119445 -2.662863 3.029741 H 0.744717 -2.006363 2.226036 H 1.933638 -3.341926 2.749389 H 0.288696 -3.295838 3.449812 Methylamine-30water-NPT-pos-1_05746 FINAL SINGLE POINT ENERGY -95.739838191709 Magnitude (Debye) : 1.45247 N 1.577894 -2.014756 4.310833 H 2.326007 -1.377221 4.046410 H 0.816134 -1.429147 4.667135 C 1.122575 -2.663360 3.021797 H 0.757650 -2.011332 2.219021 H 1.931149 -3.341779 2.740479 H 0.279758 -3.291892 3.434003 Methylamine-30water-NPT-pos-1_05747 FINAL SINGLE POINT ENERGY -95.741103760542 Magnitude (Debye) : 1.46320 N 1.573625 -2.017785 4.306949 H 2.322065 -1.374532 4.066976 H 0.821993 -1.423173 4.658500 C 1.125113 -2.664664 3.015797 H 0.774910 -2.016523 2.217679 H 1.927390 -3.339683 2.727869 H 0.275649 -3.284594 3.408212 Methylamine-30water-NPT-pos-1_05748 FINAL SINGLE POINT ENERGY -95.742499352053 Magnitude (Debye) : 1.47155 N 1.569230 -2.020611 4.302302 H 2.318340 -1.371870 4.088724 H 0.828921 -1.420465 4.648017 C 1.127131 -2.666714 3.011796 H 0.795320 -2.019603 2.219680 H 1.923664 -3.336773 2.711918 H 0.275691 -3.274920 3.373752 Methylamine-30water-NPT-pos-1_05749 FINAL SINGLE POINT ENERGY -95.743489837020 Magnitude (Debye) : 1.47454 N 1.564835 -2.023367 4.296997 H 2.316008 -1.369673 4.110213 H 0.833994 -1.420096 4.636755 C 1.128869 -2.669379 3.009741 H 0.817594 -2.017962 2.222304 H 1.921198 -3.334098 2.693220 H 0.277500 -3.264992 3.333020 Methylamine-30water-NPT-pos-1_05750 FINAL SINGLE POINT ENERGY -95.744075599305 Magnitude (Debye) : 1.46956 N 1.560591 -2.026193 4.291162 H 2.315775 -1.368617 4.130120 H 0.834350 -1.420906 4.625849 C 1.130692 -2.672444 3.009416 H 0.840794 -2.009645 2.223488 H 1.920735 -3.332285 2.672671 H 0.277452 -3.257651 3.289019 Methylamine-30water-NPT-pos-1_05751 FINAL SINGLE POINT ENERGY -95.744580235371 Magnitude (Debye) : 1.45541 N 1.556608 -2.029169 4.284958 H 2.317636 -1.369603 4.147297 H 0.828315 -1.422278 4.615987 C 1.132973 -2.675625 3.010419 H 0.864603 -1.994230 2.222763 H 1.922312 -3.331383 2.651480 H 0.271957 -3.255485 3.244575 Methylamine-30water-NPT-pos-1_05752 FINAL SINGLE POINT ENERGY -95.744996845095 Magnitude (Debye) : 1.43341 N 1.552892 -2.032277 4.278581 H 2.320938 -1.373553 4.160777 H 0.816140 -1.424664 4.607099 C 1.135935 -2.678654 3.012218 H 0.889203 -1.973119 2.221407 H 1.925322 -3.330947 2.631093 H 0.259410 -3.259487 3.201607 Methylamine-30water-NPT-pos-1_05753 FINAL SINGLE POINT ENERGY -95.744824011233 Magnitude (Debye) : 1.40743 N 1.549337 -2.035430 4.272251 H 2.324692 -1.381116 4.169777 H 0.799834 -1.429395 4.598485 C 1.139535 -2.681362 3.014235 H 0.914866 -1.949027 2.221686 H 1.928814 -3.330316 2.613024 H 0.241481 -3.268288 3.160992 Methylamine-30water-NPT-pos-1_05754 FINAL SINGLE POINT ENERGY -95.743766249392 Magnitude (Debye) : 1.38239 N 1.545769 -2.038543 4.266186 H 2.327988 -1.392396 4.173745 H 0.782239 -1.437949 4.589277 C 1.143522 -2.683706 3.015923 H 0.941583 -1.925062 2.225766 H 1.931901 -3.328944 2.598638 H 0.222465 -3.278720 3.123086 Methylamine-30water-NPT-pos-1_05755 FINAL SINGLE POINT ENERGY -95.742230380742 Magnitude (Debye) : 1.36246 N 1.542014 -2.041599 4.260590 H 2.330330 -1.406838 4.172419 H 0.765960 -1.451163 4.578935 C 1.147573 -2.685717 3.016819 H 0.968917 -1.903903 2.234896 H 1.934093 -3.326646 2.588947 H 0.207304 -3.287212 3.088285 Methylamine-30water-NPT-pos-1_05756 FINAL SINGLE POINT ENERGY -95.740871782396 Magnitude (Debye) : 1.35016 N 1.537957 -2.044687 4.255636 H 2.331752 -1.423300 4.165856 H 0.752589 -1.468774 4.567541 C 1.151423 -2.687445 3.016587 H 0.996068 -1.887287 2.249043 H 1.935489 -3.323718 2.584469 H 0.199839 -3.290957 3.057202 Methylamine-30water-NPT-pos-1_05757 FINAL SINGLE POINT ENERGY -95.739995022001 Magnitude (Debye) : 1.34629 N 1.533577 -2.047993 4.251465 H 2.332661 -1.440290 4.154430 H 0.742331 -1.489344 4.555870 C 1.154918 -2.688932 3.015036 H 1.022030 -1.875778 2.266869 H 1.936792 -3.320905 2.585175 H 0.201906 -3.288472 3.030555 Methylamine-30water-NPT-pos-1_05758 FINAL SINGLE POINT ENERGY -95.739386079040 Magnitude (Debye) : 1.35020 N 1.528973 -2.051758 4.248175 H 2.333461 -1.456328 4.138812 H 0.734076 -1.510512 4.545243 C 1.158047 -2.690203 3.012123 H 1.045785 -1.868749 2.285933 H 1.939145 -3.319252 2.590558 H 0.213033 -3.279784 3.008997 Methylamine-30water-NPT-pos-1_05759 FINAL SINGLE POINT ENERGY -95.738635034873 Magnitude (Debye) : 1.35998 N 1.524340 -2.056217 4.245832 H 2.334122 -1.470298 4.119951 H 0.725984 -1.529582 4.537179 C 1.160953 -2.691259 3.007935 H 1.066491 -1.864606 2.303090 H 1.943794 -3.319816 2.599802 H 0.230391 -3.266447 2.992952 Methylamine-30water-NPT-pos-1_05760 FINAL SINGLE POINT ENERGY -95.737633574255 Magnitude (Debye) : 1.37282 N 1.519898 -2.061528 4.244465 H 2.333948 -1.481622 4.099061 H 0.716563 -1.544358 4.532893 C 1.163946 -2.692059 3.002637 H 1.083643 -1.861309 2.315108 H 1.951635 -3.323315 2.612010 H 0.249062 -3.251386 2.982494 Methylamine-30water-NPT-pos-1_05761 FINAL SINGLE POINT ENERGY -95.736819907430 Magnitude (Debye) : 1.38595 N 1.515796 -2.067710 4.244069 H 2.331737 -1.490177 4.077564 H 0.705751 -1.553894 4.532822 C 1.167448 -2.692515 2.996405 H 1.097145 -1.857187 2.319440 H 1.962790 -3.329829 2.626400 H 0.263029 -3.238278 2.977299 Methylamine-30water-NPT-pos-1_05762 FINAL SINGLE POINT ENERGY -95.736864564818 Magnitude (Debye) : 1.39782 N 1.512048 -2.074651 4.244604 H 2.326230 -1.496054 4.056995 H 0.695212 -1.558688 4.536507 C 1.171834 -2.692531 2.989377 H 1.107269 -1.851758 2.314929 H 1.976436 -3.338727 2.642368 H 0.267335 -3.230241 2.976716 Methylamine-30water-NPT-pos-1_05763 FINAL SINGLE POINT ENERGY -95.737803400980 Magnitude (Debye) : 1.40883 N 1.508559 -2.082160 4.245990 H 2.316626 -1.499315 4.038846 H 0.687560 -1.560235 4.542882 C 1.177219 -2.692096 2.981631 H 1.114532 -1.846068 2.302075 H 1.990973 -3.348855 2.659410 H 0.260684 -3.228290 2.979882 Methylamine-30water-NPT-pos-1_05764 FINAL SINGLE POINT ENERGY -95.738889249039 Magnitude (Debye) : 1.42113 N 1.505192 -2.090031 4.248099 H 2.302918 -1.499860 4.024415 H 0.685126 -1.560280 4.550752 C 1.183362 -2.691337 2.973227 H 1.119559 -1.842283 2.282737 H 2.004480 -3.358905 2.676988 H 0.246329 -3.230877 2.985770 Methylamine-30water-NPT-pos-1_05765 FINAL SINGLE POINT ENERGY -95.739516157994 Magnitude (Debye) : 1.43728 N 1.501842 -2.098092 4.250763 H 2.285949 -1.497433 4.014685 H 0.688961 -1.560218 4.559198 C 1.189780 -2.690467 2.964262 H 1.122996 -1.842822 2.259471 H 2.015236 -3.367765 2.694417 H 0.230261 -3.234991 2.993172 Methylamine-30water-NPT-pos-1_05766 FINAL SINGLE POINT ENERGY -95.739791131636 Magnitude (Debye) : 1.45866 N 1.498485 -2.106222 4.253780 H 2.267199 -1.491768 4.010275 H 0.698394 -1.560756 4.567797 C 1.195953 -2.689710 2.954901 H 1.125466 -1.849509 2.234840 H 2.022133 -3.374788 2.710843 H 0.218481 -3.237705 3.000762 Methylamine-30water-NPT-pos-1_05767 FINAL SINGLE POINT ENERGY -95.740127500542 Magnitude (Debye) : 1.48435 N 1.495199 -2.114349 4.256934 H 2.248391 -1.482819 4.011468 H 0.711107 -1.561867 4.576680 C 1.201452 -2.689249 2.945389 H 1.127539 -1.863043 2.210905 H 2.024895 -3.379915 2.725300 H 0.215206 -3.237118 3.007252 Methylamine-30water-NPT-pos-1_05768 FINAL SINGLE POINT ENERGY -95.740706321574 Magnitude (Debye) : 1.51126 N 1.492152 -2.122419 4.260015 H 2.231042 -1.471018 4.018287 H 0.723743 -1.563053 4.586381 C 1.206005 -2.689213 2.936027 H 1.129705 -1.882795 2.188904 H 2.024093 -3.383673 2.736805 H 0.222157 -3.232661 3.011566 Methylamine-30water-NPT-pos-1_05769 FINAL SINGLE POINT ENERGY -95.741340727213 Magnitude (Debye) : 1.53505 N 1.489538 -2.130344 4.262836 H 2.216131 -1.457406 4.030544 H 0.732992 -1.563921 4.597464 C 1.209519 -2.689669 2.927142 H 1.132348 -1.906869 2.169117 H 2.020969 -3.387017 2.744483 H 0.238418 -3.225108 3.012970 Methylamine-30water-NPT-pos-1_05770 FINAL SINGLE POINT ENERGY -95.741575553202 Magnitude (Debye) : 1.55141 N 1.487499 -2.137961 4.265259 H 2.204021 -1.443556 4.047845 H 0.736758 -1.564879 4.610055 C 1.212106 -2.690614 2.919052 H 1.135744 -1.932411 2.150938 H 2.017095 -3.391044 2.747681 H 0.260494 -3.216497 3.011160 Methylamine-30water-NPT-pos-1_05771 FINAL SINGLE POINT ENERGY -95.741185682645 Magnitude (Debye) : 1.55694 N 1.486067 -2.145031 4.267214 H 2.194611 -1.431278 4.069574 H 0.734775 -1.567460 4.623573 C 1.214084 -2.691980 2.912026 H 1.140076 -1.956209 2.133258 H 2.013918 -3.396617 2.746079 H 0.282754 -3.209897 3.006297 Methylamine-30water-NPT-pos-1_05772 FINAL SINGLE POINT ENERGY -95.740673426137 Magnitude (Debye) : 1.54976 N 1.485173 -2.151294 4.268708 H 2.187608 -1.422213 4.094868 H 0.728271 -1.573968 4.636867 C 1.215907 -2.693653 2.906240 H 1.145463 -1.975509 2.115161 H 2.012336 -3.404047 2.739756 H 0.298774 -3.208690 2.998894 Methylamine-30water-NPT-pos-1_05773 FINAL SINGLE POINT ENERGY -95.740915241979 Magnitude (Debye) : 1.52974 N 1.484693 -2.156559 4.269785 H 2.182772 -1.417456 4.122633 H 0.719077 -1.586661 4.648641 C 1.217978 -2.695547 2.901758 H 1.151948 -1.988769 2.096671 H 2.012464 -3.412946 2.729190 H 0.303880 -3.215194 2.989511 Methylamine-30water-NPT-pos-1_05774 FINAL SINGLE POINT ENERGY -95.741973738506 Magnitude (Debye) : 1.49841 N 1.484498 -2.160760 4.270491 H 2.180054 -1.417318 4.151598 H 0.708766 -1.607001 4.657887 C 1.220431 -2.697685 2.898524 H 1.159461 -1.995945 2.079109 H 2.013694 -3.422349 2.715201 H 0.297661 -3.229241 2.978446 Methylamine-30water-NPT-pos-1_05775 FINAL SINGLE POINT ENERGY -95.742997625854 Magnitude (Debye) : 1.45832 N 1.484491 -2.163987 4.270847 H 2.179591 -1.421286 4.180423 H 0.698136 -1.635259 4.664169 C 1.223098 -2.700212 2.896392 H 1.167777 -1.998166 2.064782 H 2.015012 -3.431020 2.698845 H 0.284150 -3.248041 2.965739 Methylamine-30water-NPT-pos-1_05776 FINAL SINGLE POINT ENERGY -95.743376133081 Magnitude (Debye) : 1.41230 N 1.484625 -2.166462 4.270836 H 2.181559 -1.428195 4.207831 H 0.687060 -1.670481 4.667717 C 1.225654 -2.703327 2.895167 H 1.176522 -1.997043 2.056208 H 2.015421 -3.437811 2.681284 H 0.269483 -3.267503 2.951462 Methylamine-30water-NPT-pos-1_05777 FINAL SINGLE POINT ENERGY -95.743309642606 Magnitude (Debye) : 1.36314 N 1.484916 -2.168496 4.270417 H 2.185917 -1.436574 4.232735 H 0.674671 -1.710798 4.669347 C 1.227806 -2.707184 2.894655 H 1.185219 -1.994012 2.055327 H 2.014308 -3.441962 2.663650 H 0.259261 -3.283798 2.935951 Methylamine-30water-NPT-pos-1_05778 FINAL SINGLE POINT ENERGY -95.743305586629 Magnitude (Debye) : 1.31376 N 1.485417 -2.170407 4.269532 H 2.192135 -1.445055 4.254302 H 0.659934 -1.753973 4.670136 C 1.229378 -2.711844 2.894698 H 1.193351 -1.989916 2.062976 H 2.011658 -3.443274 2.646909 H 0.257095 -3.294267 2.919826 Methylamine-30water-NPT-pos-1_05779 FINAL SINGLE POINT ENERGY -95.743529227077 Magnitude (Debye) : 1.26728 N 1.486159 -2.172453 4.268139 H 2.199058 -1.452672 4.271941 H 0.642503 -1.798012 4.670954 C 1.230335 -2.717251 2.895199 H 1.200426 -1.984836 2.078684 H 2.008102 -3.442127 2.631764 H 0.264127 -3.297752 2.903896 Methylamine-30water-NPT-pos-1_05780 FINAL SINGLE POINT ENERGY -95.743587146105 Magnitude (Debye) : 1.22667 N 1.487105 -2.174803 4.266247 H 2.205048 -1.458914 4.285271 H 0.623417 -1.841536 4.672085 C 1.230790 -2.723242 2.896127 H 1.206044 -1.978134 2.100784 H 2.004798 -3.439363 2.618613 H 0.278954 -3.294692 2.889031 Methylamine-30water-NPT-pos-1_05781 FINAL SINGLE POINT ENERGY -95.742877810527 Magnitude (Debye) : 1.19383 N 1.488133 -2.177570 4.263940 H 2.208363 -1.463552 4.294089 H 0.605061 -1.883716 4.673210 C 1.231022 -2.729559 2.897508 H 1.209950 -1.968728 2.126806 H 2.003162 -3.436032 2.607588 H 0.297725 -3.287112 2.876036 Methylamine-30water-NPT-pos-1_05782 FINAL SINGLE POINT ENERGY -95.741344419695 Magnitude (Debye) : 1.16909 N 1.489078 -2.180855 4.261362 H 2.207597 -1.466368 4.298359 H 0.590347 -1.923895 4.673757 C 1.231457 -2.735866 2.899387 H 1.212059 -1.955599 2.154107 H 2.004460 -3.433051 2.598646 H 0.314661 -3.278340 2.865509 Methylamine-30water-NPT-pos-1_05783 FINAL SINGLE POINT ENERGY -95.739783720892 Magnitude (Debye) : 1.15187 N 1.489794 -2.184785 4.258682 H 2.201988 -1.466961 4.298187 H 0.581603 -1.961303 4.673340 C 1.232579 -2.741800 2.901767 H 1.212428 -1.938434 2.180559 H 2.009386 -3.430894 2.591694 H 0.323593 -3.272093 2.857759 Methylamine-30water-NPT-pos-1_05784 FINAL SINGLE POINT ENERGY -95.739060484186 Magnitude (Debye) : 1.14206 N 1.490204 -2.189513 4.256063 H 2.191483 -1.464717 4.293805 H 0.579696 -1.994996 4.672079 C 1.234730 -2.747066 2.904571 H 1.211188 -1.918122 2.204993 H 2.017788 -3.429451 2.586698 H 0.320685 -3.270870 2.852852 Methylamine-30water-NPT-pos-1_05785 FINAL SINGLE POINT ENERGY -95.738981844926 Magnitude (Debye) : 1.14117 N 1.490345 -2.195200 4.253647 H 2.176564 -1.458959 4.285555 H 0.583669 -2.023922 4.670713 C 1.237913 -2.751546 2.907624 H 1.208494 -1.896772 2.227166 H 2.028695 -3.428138 2.583703 H 0.306762 -3.274630 2.850795 Methylamine-30water-NPT-pos-1_05786 FINAL SINGLE POINT ENERGY -95.738671898376 Magnitude (Debye) : 1.15195 N 1.490368 -2.201978 4.251553 H 2.157893 -1.449262 4.273859 H 0.590925 -2.047078 4.670487 C 1.241793 -2.755290 2.910696 H 1.204509 -1.877192 2.247348 H 2.040633 -3.426171 2.582770 H 0.286969 -3.281065 2.851635 Methylamine-30water-NPT-pos-1_05787 FINAL SINGLE POINT ENERGY -95.737943032922 Magnitude (Debye) : 1.17704 N 1.490498 -2.209898 4.249882 H 2.135959 -1.435787 4.259214 H 0.598056 -2.063684 4.672762 C 1.245883 -2.758424 2.913560 H 1.199423 -1.862114 2.265819 H 2.052070 -3.422873 2.583869 H 0.268096 -3.287132 2.855372 Methylamine-30water-NPT-pos-1_05788 FINAL SINGLE POINT ENERGY -95.737409663546 Magnitude (Debye) : 1.21736 N 1.490942 -2.218891 4.248739 H 2.110900 -1.419484 4.242199 H 0.602230 -2.073398 4.678392 C 1.249718 -2.761064 2.916039 H 1.193464 -1.853507 2.282513 H 2.061827 -3.417907 2.586783 H 0.255975 -3.290430 2.861837 Methylamine-30water-NPT-pos-1_05789 FINAL SINGLE POINT ENERGY -95.737600426098 Magnitude (Debye) : 1.27137 N 1.491782 -2.228758 4.248252 H 2.082631 -1.402016 4.223508 H 0.602530 -2.076491 4.687126 C 1.252954 -2.763299 2.918043 H 1.186882 -1.852144 2.296874 H 2.069335 -3.411402 2.591065 H 0.254158 -3.289831 2.870646 Methylamine-30water-NPT-pos-1_05790 FINAL SINGLE POINT ENERGY -95.738362947620 Magnitude (Debye) : 1.33525 N 1.492937 -2.239188 4.248583 H 2.051178 -1.385406 4.203979 H 0.600267 -2.073931 4.697519 C 1.255401 -2.765199 2.919581 H 1.179922 -1.857459 2.307881 H 2.074711 -3.403949 2.596075 H 0.263497 -3.285624 2.881224 Methylamine-30water-NPT-pos-1_05791 FINAL SINGLE POINT ENERGY -95.739074944711 Magnitude (Debye) : 1.40362 N 1.494209 -2.249808 4.249886 H 2.017030 -1.371568 4.184574 H 0.598032 -2.067289 4.707473 C 1.257049 -2.766820 2.920751 H 1.172795 -1.867674 2.314207 H 2.078644 -3.396466 2.601064 H 0.282084 -3.279497 2.892866 Methylamine-30water-NPT-pos-1_05792 FINAL SINGLE POINT ENERGY -95.739200350479 Magnitude (Debye) : 1.47038 N 1.495375 -2.260228 4.252252 H 1.981320 -1.361851 4.166297 H 0.598278 -2.058519 4.715054 C 1.258086 -2.768198 2.921701 H 1.165654 -1.880256 2.314520 H 2.082123 -3.389951 2.605303 H 0.305409 -3.274419 2.904811 Methylamine-30water-NPT-pos-1_05793 FINAL SINGLE POINT ENERGY -95.738837467962 Magnitude (Debye) : 1.52967 N 1.496257 -2.270093 4.255664 H 1.945818 -1.356739 4.150084 H 0.602274 -2.049677 4.719131 C 1.258865 -2.769329 2.922580 H 1.158606 -1.892687 2.307923 H 2.086057 -3.385205 2.608233 H 0.327167 -3.274205 2.916341 Methylamine-30water-NPT-pos-1_05794 FINAL SINGLE POINT ENERGY -95.738689506548 Magnitude (Debye) : 1.57690 N 1.496769 -2.279125 4.259993 H 1.912748 -1.355759 4.136691 H 0.609649 -2.042641 4.719680 C 1.259775 -2.770196 2.923477 H 1.151723 -1.903363 2.294461 H 2.090932 -3.382602 2.609574 H 0.341306 -3.282422 2.926870 Methylamine-30water-NPT-pos-1_05795 FINAL SINGLE POINT ENERGY -95.739143957357 Magnitude (Debye) : 1.60961 N 1.496925 -2.287141 4.265007 H 1.884476 -1.357642 4.126626 H 0.618439 -2.038865 4.717758 C 1.261006 -2.770846 2.924385 H 1.145053 -1.912151 2.275408 H 2.096626 -3.382021 2.609365 H 0.345001 -3.300718 2.935954 Methylamine-30water-NPT-pos-1_05796 FINAL SINGLE POINT ENERGY -95.739644320659 Magnitude (Debye) : 1.62775 N 1.496825 -2.294047 4.270397 H 1.863105 -1.360750 4.120142 H 0.625604 -2.039231 4.715161 C 1.262411 -2.771462 2.925213 H 1.138621 -1.920250 2.253133 H 2.102474 -3.382921 2.607918 H 0.340316 -3.327725 2.943215 Methylamine-30water-NPT-pos-1_05797 FINAL SINGLE POINT ENERGY -95.739661977844 Magnitude (Debye) : 1.63318 N 1.496599 -2.299792 4.275814 H 1.850070 -1.363658 4.117337 H 0.628038 -2.044088 4.713796 C 1.263603 -2.772343 2.925821 H 1.132407 -1.929480 2.230547 H 2.107535 -3.384535 2.605705 H 0.332769 -3.359665 2.948311 Methylamine-30water-NPT-pos-1_05798 FINAL SINGLE POINT ENERGY -95.739499677416 Magnitude (Debye) : 1.62863 N 1.496332 -2.304326 4.280934 H 1.845855 -1.365676 4.118295 H 0.623888 -2.053488 4.714919 C 1.264175 -2.773816 2.926086 H 1.126330 -1.941435 2.210417 H 2.110952 -3.386093 2.603242 H 0.328353 -3.392022 2.951009 Methylamine-30water-NPT-pos-1_05799 FINAL SINGLE POINT ENERGY -95.739796693327 Magnitude (Debye) : 1.61642 N 1.495996 -2.307569 4.285510 H 1.849930 -1.367046 4.123185 H 0.613531 -2.067415 4.718606 C 1.263850 -2.776164 2.925943 H 1.120228 -1.956892 2.194799 H 2.112261 -3.387025 2.600983 H 0.331433 -3.420958 2.951275 Methylamine-30water-NPT-pos-1_05800 FINAL SINGLE POINT ENERGY -95.740777284927 Magnitude (Debye) : 1.59785 N 1.495450 -2.309436 4.289391 H 1.860922 -1.368707 4.132229 H 0.599508 -2.085770 4.723804 C 1.262531 -2.779587 2.925412 H 1.113842 -1.975544 2.184709 H 2.111591 -3.387072 2.599237 H 0.343967 -3.444012 2.949313 Methylamine-30water-NPT-pos-1_05801 FINAL SINGLE POINT ENERGY -95.742123352630 Magnitude (Debye) : 1.57304 N 1.494496 -2.309883 4.292497 H 1.876953 -1.371780 4.145562 H 0.585435 -2.108147 4.728909 C 1.260297 -2.784188 2.924604 H 1.106808 -1.995998 2.180002 H 2.109682 -3.386299 2.598138 H 0.365420 -3.460397 2.945562 Methylamine-30water-NPT-pos-1_05802 FINAL SINGLE POINT ENERGY -95.743220135535 Magnitude (Debye) : 1.54112 N 1.492960 -2.308961 4.294795 H 1.896010 -1.377057 4.163089 H 0.574640 -2.133631 4.732482 C 1.257405 -2.789949 2.923706 H 1.098690 -2.016029 2.179505 H 2.107766 -3.384997 2.597648 H 0.392875 -3.471147 2.940675 Methylamine-30water-NPT-pos-1_05803 FINAL SINGLE POINT ENERGY -95.743536808288 Magnitude (Debye) : 1.50052 N 1.490748 -2.306837 4.296278 H 1.916256 -1.384669 4.184403 H 0.569132 -2.160791 4.733758 C 1.254280 -2.796713 2.922945 H 1.089055 -2.033072 2.181411 H 2.107279 -3.383513 2.597617 H 0.421328 -3.479131 2.935462 Methylamine-30water-NPT-pos-1_05804 FINAL SINGLE POINT ENERGY -95.743159959994 Magnitude (Debye) : 1.44974 N 1.487874 -2.303782 4.296950 H 1.936233 -1.394018 4.208785 H 0.569084 -2.187832 4.732876 C 1.251461 -2.804182 2.922527 H 1.077583 -2.044976 2.183955 H 2.109472 -3.382044 2.597855 H 0.444601 -3.488540 2.930795 Methylamine-30water-NPT-pos-1_05805 FINAL SINGLE POINT ENERGY -95.742805673766 Magnitude (Debye) : 1.38888 N 1.484454 -2.300123 4.296809 H 1.954916 -1.403954 4.235269 H 0.572776 -2.212820 4.730845 C 1.249447 -2.811991 2.922570 H 1.064190 -2.050767 2.186136 H 2.115015 -3.380486 2.598226 H 0.457358 -3.503321 2.927470 Methylamine-30water-NPT-pos-1_05806 FINAL SINGLE POINT ENERGY -95.742850849093 Magnitude (Debye) : 1.32095 N 1.480666 -2.296189 4.295846 H 1.971623 -1.413141 4.262725 H 0.577099 -2.233941 4.729227 C 1.248487 -2.819857 2.923072 H 1.049091 -2.051072 2.188119 H 2.123764 -3.378427 2.598691 H 0.457684 -3.524908 2.926093 Methylamine-30water-NPT-pos-1_05807 FINAL SINGLE POINT ENERGY -95.742794475524 Magnitude (Debye) : 1.25197 N 1.476687 -2.292253 4.294072 H 1.985832 -1.420510 4.289959 H 0.578699 -2.249706 4.729530 C 1.248484 -2.827687 2.923926 H 1.032782 -2.047903 2.191041 H 2.134796 -3.375283 2.599313 H 0.448149 -3.551067 2.927054 Methylamine-30water-NPT-pos-1_05808 FINAL SINGLE POINT ENERGY -95.742121329659 Magnitude (Debye) : 1.18947 N 1.472605 -2.288508 4.291571 H 1.997010 -1.425581 4.315768 H 0.575499 -2.259046 4.732449 C 1.249107 -2.835535 2.924985 H 1.015939 -2.043940 2.196378 H 2.146719 -3.370506 2.600203 H 0.434213 -3.577155 2.930542 Methylamine-30water-NPT-pos-1_05809 FINAL SINGLE POINT ENERGY -95.740982045398 Magnitude (Debye) : 1.14010 N 1.468365 -2.285068 4.288535 H 2.004562 -1.428522 4.338967 H 0.567700 -2.261301 4.737374 C 1.249977 -2.843472 2.926131 H 0.999272 -2.041720 2.205259 H 2.158095 -3.363782 2.601445 H 0.421638 -3.598416 2.936568 Methylamine-30water-NPT-pos-1_05810 FINAL SINGLE POINT ENERGY -95.739969237654 Magnitude (Debye) : 1.10804 N 1.463797 -2.281995 4.285246 H 2.007948 -1.429935 4.358411 H 0.557489 -2.256177 4.742569 C 1.250786 -2.851500 2.927319 H 0.983374 -2.043026 2.218008 H 2.167818 -3.355140 2.603022 H 0.414768 -3.611562 2.944988 Methylamine-30water-NPT-pos-1_05811 FINAL SINGLE POINT ENERGY -95.739554944713 Magnitude (Debye) : 1.09465 N 1.458707 -2.279327 4.282024 H 2.006899 -1.430508 4.373041 H 0.547747 -2.243773 4.745887 C 1.251348 -2.859534 2.928590 H 0.968610 -2.048559 2.233956 H 2.175353 -3.344981 2.604793 H 0.415871 -3.615377 2.955553 Methylamine-30water-NPT-pos-1_05812 FINAL SINGLE POINT ENERGY -95.739728293430 Magnitude (Debye) : 1.09906 N 1.452961 -2.277103 4.279164 H 2.001618 -1.430679 4.381963 H 0.540711 -2.224607 4.745546 C 1.251610 -2.867403 2.930063 H 0.955037 -2.057873 2.251498 H 2.180788 -3.334020 2.606498 H 0.424973 -3.610838 2.967969 Methylamine-30water-NPT-pos-1_05813 FINAL SINGLE POINT ENERGY -95.739953485250 Magnitude (Debye) : 1.11880 N 1.446539 -2.275374 4.276895 H 1.992864 -1.430439 4.384500 H 0.537150 -2.199579 4.740617 C 1.251670 -2.874859 2.931912 H 0.942413 -2.069544 2.268342 H 2.184723 -3.323142 2.607824 H 0.439846 -3.601058 2.981979 Methylamine-30water-NPT-pos-1_05814 FINAL SINGLE POINT ENERGY -95.739728241805 Magnitude (Debye) : 1.15036 N 1.439539 -2.274196 4.275348 H 1.981868 -1.429343 4.380211 H 0.536125 -2.169822 4.731166 C 1.251766 -2.881567 2.934310 H 0.930291 -2.081617 2.281971 H 2.188002 -3.313234 2.608488 H 0.456275 -3.590957 2.997426 Methylamine-30water-NPT-pos-1_05815 FINAL SINGLE POINT ENERGY -95.739339521995 Magnitude (Debye) : 1.18997 N 1.432161 -2.273607 4.274548 H 1.970096 -1.426760 4.368868 H 0.535285 -2.136498 4.718062 C 1.252207 -2.887148 2.937371 H 0.918219 -2.092311 2.290250 H 2.191385 -3.304999 2.608332 H 0.469106 -3.586213 3.014253 Methylamine-30water-NPT-pos-1_05816 FINAL SINGLE POINT ENERGY -95.739672648446 Magnitude (Debye) : 1.23438 N 1.424647 -2.273595 4.274442 H 1.958901 -1.422280 4.350446 H 0.531751 -2.100650 4.702480 C 1.253191 -2.891293 2.941113 H 0.905979 -2.100772 2.292042 H 2.195255 -3.298863 2.607407 H 0.474461 -3.591183 3.032332 Methylamine-30water-NPT-pos-1_05817 FINAL SINGLE POINT ENERGY -95.740871214083 Magnitude (Debye) : 1.28149 N 1.417209 -2.274071 4.274952 H 1.949195 -1.416127 4.325156 H 0.523452 -2.063243 4.685249 C 1.254621 -2.893919 2.945467 H 0.893752 -2.107474 2.287546 H 2.199476 -3.294949 2.606016 H 0.472078 -3.606721 3.051137 Methylamine-30water-NPT-pos-1_05818 FINAL SINGLE POINT ENERGY -95.741987204142 Magnitude (Debye) : 1.33037 N 1.409948 -2.274842 4.276020 H 1.941273 -1.409340 4.293554 H 0.510252 -2.025390 4.666384 C 1.256090 -2.895222 2.950310 H 0.882095 -2.114000 2.278162 H 2.203447 -3.293124 2.604692 H 0.465543 -3.629845 3.069575 Methylamine-30water-NPT-pos-1_05819 FINAL SINGLE POINT ENERGY -95.742268706819 Magnitude (Debye) : 1.38079 N 1.402849 -2.275619 4.277605 H 1.934897 -1.403585 4.256644 H 0.494071 -1.988531 4.645197 C 1.257065 -2.895571 2.955490 H 0.871751 -2.122347 2.266004 H 2.206308 -3.293050 2.604109 H 0.460137 -3.655565 3.086202 Methylamine-30water-NPT-pos-1_05820 FINAL SINGLE POINT ENERGY -95.741968378055 Magnitude (Debye) : 1.43236 N 1.395826 -2.276056 4.279641 H 1.929562 -1.400684 4.215926 H 0.477923 -1.954347 4.620901 C 1.257088 -2.895385 2.960844 H 0.863398 -2.134185 2.253295 H 2.207241 -3.294268 2.604965 H 0.460440 -3.679068 3.099640 Methylamine-30water-NPT-pos-1_05821 FINAL SINGLE POINT ENERGY -95.741825533206 Magnitude (Debye) : 1.48409 N 1.388795 -2.275821 4.282012 H 1.924823 -1.402074 4.173319 H 0.464630 -1.924435 4.593232 C 1.255876 -2.895062 2.966216 H 0.857433 -2.150344 2.241874 H 2.205752 -3.296292 2.607854 H 0.469100 -3.696986 3.108895 Methylamine-30water-NPT-pos-1_05822 FINAL SINGLE POINT ENERGY -95.742208576567 Magnitude (Debye) : 1.53429 N 1.381725 -2.274654 4.284545 H 1.920536 -1.408395 4.130999 H 0.455884 -1.899943 4.562770 C 1.253344 -2.894949 2.971484 H 0.853834 -2.170598 2.232873 H 2.201878 -3.298684 2.613170 H 0.486534 -3.707882 3.113523 Methylamine-30water-NPT-pos-1_05823 FINAL SINGLE POINT ENERGY -95.742733094128 Magnitude (Debye) : 1.58076 N 1.374655 -2.272414 4.287028 H 1.916975 -1.419284 4.091157 H 0.451800 -1.881268 4.530912 C 1.249600 -2.895313 2.976565 H 0.852121 -2.193688 2.226543 H 2.196263 -3.301101 2.621044 H 0.510998 -3.712409 3.113679 Methylamine-30water-NPT-pos-1_05824 FINAL SINGLE POINT ENERGY -95.742581418060 Magnitude (Debye) : 1.62087 N 1.367696 -2.269084 4.289236 H 1.914797 -1.433421 4.055736 H 0.450891 -1.867910 4.499602 C 1.244923 -2.896304 2.981422 H 0.851416 -2.217535 2.222269 H 2.190084 -3.303295 2.631336 H 0.538799 -3.713341 3.110113 Methylamine-30water-NPT-pos-1_05825 FINAL SINGLE POINT ENERGY -95.741388082195 Magnitude (Debye) : 1.65145 N 1.361002 -2.264758 4.290967 H 1.914889 -1.448801 4.026253 H 0.450458 -1.858531 4.470945 C 1.239726 -2.897936 2.986044 H 0.850628 -2.239668 2.218804 H 2.184821 -3.305074 2.643683 H 0.564834 -3.715232 3.104048 Methylamine-30water-NPT-pos-1_05826 FINAL SINGLE POINT ENERGY -95.739933049424 Magnitude (Debye) : 1.66932 N 1.354727 -2.259606 4.292070 H 1.918112 -1.463190 4.003734 H 0.447494 -1.851316 4.446768 C 1.234455 -2.900129 2.990438 H 0.848743 -2.257842 2.214799 H 2.181900 -3.306259 2.657603 H 0.583876 -3.723140 3.096892 Methylamine-30water-NPT-pos-1_05827 FINAL SINGLE POINT ENERGY -95.739373194971 Magnitude (Debye) : 1.67254 N 1.348947 -2.253799 4.292461 H 1.924958 -1.474666 3.988784 H 0.439996 -1.844591 4.428290 C 1.229426 -2.902848 2.994602 H 0.845150 -2.270697 2.209461 H 2.182275 -3.306639 2.672605 H 0.592588 -3.740210 3.089795 Methylamine-30water-NPT-pos-1_05828 FINAL SINGLE POINT ENERGY -95.739782615442 Magnitude (Debye) : 1.66154 N 1.343607 -2.247452 4.292104 H 1.935264 -1.482057 3.981706 H 0.428053 -1.837399 4.415973 C 1.224704 -2.906226 2.998503 H 0.839843 -2.278160 2.203027 H 2.186090 -3.305959 2.688278 H 0.591029 -3.765517 3.083368 Methylamine-30water-NPT-pos-1_05829 FINAL SINGLE POINT ENERGY -95.740258975448 Magnitude (Debye) : 1.63901 N 1.338525 -2.240599 4.290988 H 1.948104 -1.485128 3.982575 H 0.413908 -1.829641 4.409618 C 1.220138 -2.910537 3.002060 H 0.833406 -2.281363 2.196741 H 2.192605 -3.303952 2.704306 H 0.582224 -3.794324 3.077787 Methylamine-30water-NPT-pos-1_05830 FINAL SINGLE POINT ENERGY -95.740339154940 Magnitude (Debye) : 1.60842 N 1.333470 -2.233230 4.289124 H 1.961950 -1.484461 3.991212 H 0.400910 -1.821730 4.408600 C 1.215514 -2.916044 3.005165 H 0.826773 -2.282154 2.192352 H 2.200406 -3.300421 2.720422 H 0.570305 -3.820490 3.073108 Methylamine-30water-NPT-pos-1_05831 FINAL SINGLE POINT ENERGY -95.740417763541 Magnitude (Debye) : 1.57278 N 1.328250 -2.225348 4.286551 H 1.975034 -1.481112 4.007081 H 0.392127 -1.814107 4.412116 C 1.210682 -2.922857 3.007729 H 0.820918 -2.282479 2.191444 H 2.207827 -3.295344 2.736336 H 0.558877 -3.838839 3.069485 Methylamine-30water-NPT-pos-1_05832 FINAL SINGLE POINT ENERGY -95.741053925739 Magnitude (Debye) : 1.53431 N 1.322773 -2.217010 4.283349 H 1.985763 -1.476224 4.029200 H 0.389292 -1.806868 4.419370 C 1.205601 -2.930887 3.009718 H 0.816580 -2.283887 2.194901 H 2.213378 -3.288961 2.751671 H 0.550242 -3.846385 3.067217 Methylamine-30water-NPT-pos-1_05833 FINAL SINGLE POINT ENERGY -95.742216522405 Magnitude (Debye) : 1.49470 N 1.317062 -2.208350 4.279638 H 1.993048 -1.470696 4.056112 H 0.392302 -1.799623 4.429692 C 1.200344 -2.939857 3.011177 H 0.814101 -2.287225 2.202632 H 2.216084 -3.281810 2.765948 H 0.545158 -3.842711 3.066729 Methylamine-30water-NPT-pos-1_05834 FINAL SINGLE POINT ENERGY -95.743198245898 Magnitude (Debye) : 1.45515 N 1.311246 -2.199566 4.275568 H 1.996507 -1.464997 4.085969 H 0.399246 -1.791548 4.442619 C 1.195084 -2.949315 3.012226 H 0.813364 -2.292524 2.213513 H 2.215666 -3.274709 2.778612 H 0.542779 -3.830000 3.068544 Methylamine-30water-NPT-pos-1_05835 FINAL SINGLE POINT ENERGY -95.743214458145 Magnitude (Debye) : 1.41619 N 1.305519 -2.190904 4.271316 H 1.996510 -1.459136 4.116694 H 0.407005 -1.781638 4.457887 C 1.190088 -2.958674 3.013050 H 0.813843 -2.299066 2.225559 H 2.212554 -3.268691 2.789091 H 0.540691 -3.812795 3.073254 Methylamine-30water-NPT-pos-1_05836 FINAL SINGLE POINT ENERGY -95.742304352123 Magnitude (Debye) : 1.37759 N 1.300061 -2.182605 4.267074 H 1.994020 -1.452787 4.146206 H 0.412463 -1.769200 4.475279 C 1.185669 -2.967279 3.013869 H 0.814745 -2.305657 2.236301 H 2.207731 -3.264895 2.796891 H 0.535381 -3.797112 3.081472 Methylamine-30water-NPT-pos-1_05837 FINAL SINGLE POINT ENERGY -95.741385647136 Magnitude (Debye) : 1.33888 N 1.294958 -2.174839 4.263040 H 1.990257 -1.445558 4.172615 H 0.413918 -1.754399 4.494311 C 1.182084 -2.974541 3.014891 H 0.815243 -2.311110 2.243365 H 2.202417 -3.264423 2.801677 H 0.523584 -3.788390 3.093681 Methylamine-30water-NPT-pos-1_05838 FINAL SINGLE POINT ENERGY -95.741085325030 Magnitude (Debye) : 1.30019 N 1.290162 -2.167663 4.259400 H 1.986273 -1.437305 4.194373 H 0.411826 -1.738517 4.513950 C 1.179363 -2.980120 3.016274 H 0.814738 -2.314830 2.245139 H 2.197646 -3.268183 2.803351 H 0.504291 -3.788826 3.109952 Methylamine-30water-NPT-pos-1_05839 FINAL SINGLE POINT ENERGY -95.740993313397 Magnitude (Debye) : 1.26277 N 1.285543 -2.161019 4.256315 H 1.982646 -1.428360 4.210336 H 0.408277 -1.723616 4.532646 C 1.177247 -2.983987 3.018098 H 0.813066 -2.317200 2.241242 H 2.193862 -3.276735 2.802118 H 0.479811 -3.796246 3.129694 Methylamine-30water-NPT-pos-1_05840 FINAL SINGLE POINT ENERGY -95.740577775607 Magnitude (Debye) : 1.22876 N 1.280982 -2.154792 4.253897 H 1.979421 -1.419519 4.219762 H 0.405685 -1.711822 4.548697 C 1.175295 -2.986328 3.020371 H 0.810526 -2.319540 2.232561 H 2.190692 -3.290174 2.798503 H 0.454710 -3.805660 3.151683 Methylamine-30water-NPT-pos-1_05841 FINAL SINGLE POINT ENERGY -95.740059212484 Magnitude (Debye) : 1.20027 N 1.276444 -2.148875 4.252190 H 1.976305 -1.411787 4.222285 H 0.405593 -1.704648 4.560715 C 1.173079 -2.987374 3.023046 H 0.807722 -2.323625 2.220853 H 2.187005 -3.308074 2.793322 H 0.433712 -3.811872 3.174385 Methylamine-30water-NPT-pos-1_05842 FINAL SINGLE POINT ENERGY -95.740065637802 Magnitude (Debye) : 1.17881 N 1.272000 -2.143221 4.251158 H 1.972946 -1.406000 4.217888 H 0.408032 -1.702609 4.567972 C 1.170311 -2.987317 3.026047 H 0.805320 -2.331067 2.208143 H 2.181270 -3.329556 2.787586 H 0.420196 -3.811198 3.196334 Methylamine-30water-NPT-pos-1_05843 FINAL SINGLE POINT ENERGY -95.740890733994 Magnitude (Debye) : 1.16533 N 1.267830 -2.137865 4.250685 H 1.969159 -1.402523 4.206870 H 0.411416 -1.705121 4.570570 C 1.166866 -2.986292 3.029295 H 0.803821 -2.342819 2.196191 H 2.172053 -3.353438 2.782361 H 0.415583 -3.802078 3.216415 Methylamine-30water-NPT-pos-1_05844 FINAL SINGLE POINT ENERGY -95.742234532226 Magnitude (Debye) : 1.16059 N 1.264183 -2.132919 4.250603 H 1.965013 -1.401102 4.189822 H 0.412960 -1.710710 4.569361 C 1.162784 -2.984382 3.032734 H 0.803425 -2.358929 2.186142 H 2.158495 -3.378436 2.778632 H 0.419191 -3.785183 3.234045 Methylamine-30water-NPT-pos-1_05845 FINAL SINGLE POINT ENERGY -95.743443284899 Magnitude (Debye) : 1.16509 N 1.261324 -2.128537 4.250737 H 1.960752 -1.400928 4.167580 H 0.409705 -1.717564 4.565568 C 1.158238 -2.981618 3.036335 H 0.803990 -2.378513 2.178348 H 2.140607 -3.403353 2.777183 H 0.428256 -3.763322 3.249305 Methylamine-30water-NPT-pos-1_05846 FINAL SINGLE POINT ENERGY -95.743980826288 Magnitude (Debye) : 1.17845 N 1.259431 -2.124835 4.250946 H 1.956585 -1.400880 4.141171 H 0.400001 -1.724282 4.560164 C 1.153502 -2.977969 3.040086 H 0.805059 -2.399907 2.172375 H 2.119358 -3.427228 2.778513 H 0.438227 -3.741063 3.262948 Methylamine-30water-NPT-pos-1_05847 FINAL SINGLE POINT ENERGY -95.743872956223 Magnitude (Debye) : 1.19901 N 1.258525 -2.121829 4.251146 H 1.952443 -1.399873 4.111780 H 0.384647 -1.730422 4.553387 C 1.148872 -2.973388 3.043981 H 0.805967 -2.420978 2.167186 H 2.096521 -3.449411 2.782805 H 0.443744 -3.723633 3.276163 Methylamine-30water-NPT-pos-1_05848 FINAL SINGLE POINT ENERGY -95.743625390945 Magnitude (Debye) : 1.22430 N 1.258475 -2.119419 4.251298 H 1.947831 -1.397188 4.080734 H 0.366737 -1.736401 4.544788 C 1.144522 -2.967921 3.048031 H 0.806013 -2.439576 2.161572 H 2.074295 -3.469582 2.789971 H 0.440592 -3.714843 3.289944 Methylamine-30water-NPT-pos-1_05849 FINAL SINGLE POINT ENERGY -95.743491656650 Magnitude (Debye) : 1.25219 N 1.259084 -2.117438 4.251374 H 1.941873 -1.392622 4.049493 H 0.350300 -1.742898 4.533746 C 1.140372 -2.961854 3.052282 H 0.804675 -2.454020 2.154724 H 2.054768 -3.487649 2.799747 H 0.427715 -3.715026 3.304323 Methylamine-30water-NPT-pos-1_05850 FINAL SINGLE POINT ENERGY -95.743182543306 Magnitude (Debye) : 1.28161 N 1.260176 -2.115704 4.251326 H 1.933564 -1.386398 4.019553 H 0.338729 -1.750265 4.519993 C 1.136098 -2.955706 3.056792 H 0.801813 -2.463436 2.146738 H 2.039362 -3.503543 2.811812 H 0.407522 -3.720853 3.318167 Methylamine-30water-NPT-pos-1_05851 FINAL SINGLE POINT ENERGY -95.742556881713 Magnitude (Debye) : 1.31232 N 1.261649 -2.114066 4.251076 H 1.922105 -1.378900 3.992288 H 0.333747 -1.758232 4.503893 C 1.131301 -2.950088 3.061574 H 0.797742 -2.467794 2.138731 H 2.028494 -3.517004 2.825856 H 0.384247 -3.727245 3.329748 Methylamine-30water-NPT-pos-1_05852 FINAL SINGLE POINT ENERGY -95.741885555829 Magnitude (Debye) : 1.34426 N 1.263482 -2.112427 4.250527 H 1.907198 -1.370387 3.968765 H 0.335022 -1.765883 4.486479 C 1.125670 -2.945540 3.066559 H 0.793152 -2.467675 2.132502 H 2.021583 -3.527499 2.841557 H 0.361995 -3.729545 3.337519 Methylamine-30water-NPT-pos-1_05853 FINAL SINGLE POINT ENERGY -95.741560574241 Magnitude (Debye) : 1.37734 N 1.265725 -2.110751 4.249586 H 1.889214 -1.360825 3.949609 H 0.340310 -1.771837 4.469313 C 1.119066 -2.942455 3.071617 H 0.788902 -2.463917 2.129918 H 2.017390 -3.534362 2.858516 H 0.343635 -3.724745 3.340585 Methylamine-30water-NPT-pos-1_05854 FINAL SINGLE POINT ENERGY -95.741804508734 Magnitude (Debye) : 1.41154 N 1.268456 -2.109046 4.248200 H 1.869165 -1.349889 3.934958 H 0.346223 -1.774616 4.454206 C 1.111528 -2.941044 3.076609 H 0.785807 -2.457321 2.132336 H 2.014490 -3.537059 2.876185 H 0.330396 -3.711877 3.338865 Methylamine-30water-NPT-pos-1_05855 FINAL SINGLE POINT ENERGY -95.742508856281 Magnitude (Debye) : 1.44673 N 1.271705 -2.107327 4.246386 H 1.848504 -1.337118 3.924499 H 0.349641 -1.773170 4.442816 C 1.103253 -2.941320 3.081404 H 0.784477 -2.448451 2.140230 H 2.011681 -3.535446 2.893839 H 0.321762 -3.692032 3.333084 Methylamine-30water-NPT-pos-1_05856 FINAL SINGLE POINT ENERGY -95.743154973999 Magnitude (Debye) : 1.48188 N 1.275366 -2.105561 4.244229 H 1.828771 -1.322224 3.917609 H 0.349274 -1.767378 4.436238 C 1.094570 -2.943086 3.085893 H 0.785241 -2.437547 2.153059 H 2.008237 -3.529919 2.910597 H 0.315454 -3.668209 3.324675 Methylamine-30water-NPT-pos-1_05857 FINAL SINGLE POINT ENERGY -95.743161289164 Magnitude (Debye) : 1.51449 N 1.279180 -2.103627 4.241869 H 1.811220 -1.305447 3.913563 H 0.346312 -1.758214 4.434852 C 1.085902 -2.945948 3.089986 H 0.788122 -2.424538 2.169370 H 2.003993 -3.521441 2.925504 H 0.307709 -3.644847 3.315560 Methylamine-30water-NPT-pos-1_05858 FINAL SINGLE POINT ENERGY -95.742602191166 Magnitude (Debye) : 1.54113 N 1.282815 -2.101333 4.239479 H 1.796603 -1.287766 3.911716 H 0.343635 -1.747407 4.438451 C 1.077681 -2.949412 3.093629 H 0.792875 -2.409188 2.187109 H 1.999275 -3.511465 2.937632 H 0.294321 -3.626652 3.307692 Methylamine-30water-NPT-pos-1_05859 FINAL SINGLE POINT ENERGY -95.742106131678 Magnitude (Debye) : 1.55867 N 1.285974 -2.098473 4.237241 H 1.785191 -1.270792 3.911563 H 0.344286 -1.736835 4.446537 C 1.070190 -2.953042 3.096826 H 0.799069 -2.391357 2.204127 H 1.994688 -3.501733 2.946200 H 0.272631 -3.616709 3.302398 Methylamine-30water-NPT-pos-1_05860 FINAL SINGLE POINT ENERGY -95.741890323271 Magnitude (Debye) : 1.56527 N 1.288472 -2.094891 4.235317 H 1.776989 -1.256338 3.912641 H 0.350201 -1.727992 4.458574 C 1.063424 -2.956586 3.099638 H 0.806186 -2.371328 2.218735 H 1.990792 -3.493992 2.950675 H 0.243408 -3.614949 3.299889 Methylamine-30water-NPT-pos-1_05861 FINAL SINGLE POINT ENERGY -95.741548193574 Magnitude (Debye) : 1.56055 N 1.290266 -2.090528 4.233837 H 1.771976 -1.245884 3.914408 H 0.361575 -1.721673 4.474162 C 1.057108 -2.959972 3.102148 H 0.813731 -2.350046 2.230104 H 1.987748 -3.489651 2.950839 H 0.210798 -3.618420 3.299376 Methylamine-30water-NPT-pos-1_05862 FINAL SINGLE POINT ENERGY -95.740819262504 Magnitude (Debye) : 1.54535 N 1.291453 -2.085457 4.232883 H 1.770251 -1.240159 3.916178 H 0.376828 -1.717883 4.493155 C 1.050876 -2.963189 3.104403 H 0.821289 -2.329138 2.238320 H 1.985070 -3.489513 2.946833 H 0.180357 -3.623047 3.299669 Methylamine-30water-NPT-pos-1_05863 FINAL SINGLE POINT ENERGY -95.739972370945 Magnitude (Debye) : 1.52150 N 1.292229 -2.079872 4.232489 H 1.772070 -1.238992 3.917156 H 0.393075 -1.715965 4.515673 C 1.044453 -2.966193 3.106407 H 0.828506 -2.310637 2.244107 H 1.981624 -3.493677 2.939155 H 0.156929 -3.625310 3.299725 Methylamine-30water-NPT-pos-1_05864 FINAL SINGLE POINT ENERGY -95.739535976001 Magnitude (Debye) : 1.49160 N 1.292826 -2.074052 4.232648 H 1.777744 -1.241456 3.916562 H 0.407170 -1.714956 4.541942 C 1.037732 -2.968878 3.108132 H 0.835037 -2.296554 2.248367 H 1.975907 -3.501638 2.928612 H 0.143453 -3.623081 3.298928 Methylamine-30water-NPT-pos-1_05865 FINAL SINGLE POINT ENERGY -95.739778958327 Magnitude (Debye) : 1.45859 N 1.293420 -2.068283 4.233325 H 1.787418 -1.246255 3.913824 H 0.417101 -1.714107 4.571864 C 1.030776 -2.971069 3.109536 H 0.840492 -2.288429 2.251783 H 1.966501 -3.512517 2.916221 H 0.140518 -3.615860 3.297165 Methylamine-30water-NPT-pos-1_05866 FINAL SINGLE POINT ENERGY -95.740376486085 Magnitude (Debye) : 1.42501 N 1.294071 -2.062781 4.234482 H 1.800803 -1.252236 3.908765 H 0.423040 -1.713261 4.604536 C 1.023795 -2.972528 3.110578 H 0.844421 -2.287008 2.254558 H 1.952505 -3.525323 2.903080 H 0.146270 -3.604771 3.294838 Methylamine-30water-NPT-pos-1_05867 FINAL SINGLE POINT ENERGY -95.740636492131 Magnitude (Debye) : 1.39232 N 1.294747 -2.057664 4.236085 H 1.817001 -1.258797 3.901743 H 0.427209 -1.712820 4.638115 C 1.017115 -2.972973 3.111233 H 0.846322 -2.292094 2.256323 H 1.933847 -3.539184 2.890248 H 0.156559 -3.592416 3.292840 Methylamine-30water-NPT-pos-1_05868 FINAL SINGLE POINT ENERGY -95.740332352266 Magnitude (Debye) : 1.36051 N 1.295402 -2.052977 4.238102 H 1.834558 -1.265961 3.893626 H 0.432656 -1.713340 4.670227 C 1.011107 -2.972120 3.111518 H 0.845685 -2.302573 2.256184 H 1.911379 -3.553512 2.878641 H 0.165679 -3.582352 3.292421 Methylamine-30water-NPT-pos-1_05869 FINAL SINGLE POINT ENERGY -95.740054130809 Magnitude (Debye) : 1.32853 N 1.296053 -2.048742 4.240469 H 1.851750 -1.274098 3.885612 H 0.441839 -1.715081 4.698644 C 1.006058 -2.969770 3.111510 H 0.842037 -2.316648 2.252935 H 1.886750 -3.568060 2.868976 H 0.168183 -3.577835 3.294825 Methylamine-30water-NPT-pos-1_05870 FINAL SINGLE POINT ENERGY -95.740363736195 Magnitude (Debye) : 1.29521 N 1.296809 -2.045009 4.243070 H 1.866999 -1.283466 3.878929 H 0.455692 -1.717769 4.721899 C 1.001991 -2.965931 3.111369 H 0.835005 -2.332274 2.245457 H 1.862046 -3.582863 2.861755 H 0.161391 -3.580064 3.300729 Methylamine-30water-NPT-pos-1_05871 FINAL SINGLE POINT ENERGY -95.740908828346 Magnitude (Debye) : 1.26059 N 1.297856 -2.041885 4.245725 H 1.879258 -1.293834 3.874543 H 0.473320 -1.720558 4.739644 C 0.998587 -2.960859 3.111302 H 0.824413 -2.347718 2.233269 H 1.839264 -3.598014 2.857320 H 0.146739 -3.587249 3.309880 Methylamine-30water-NPT-pos-1_05872 FINAL SINGLE POINT ENERGY -95.741006945057 Magnitude (Debye) : 1.22658 N 1.299418 -2.039533 4.248204 H 1.888252 -1.304320 3.872961 H 0.492219 -1.722180 4.752687 C 0.995319 -2.954975 3.111499 H 0.810407 -2.362002 2.217019 H 1.819796 -3.613353 2.855929 H 0.128618 -3.595486 3.321270 Methylamine-30water-NPT-pos-1_05873 FINAL SINGLE POINT ENERGY -95.740603504602 Magnitude (Debye) : 1.19659 N 1.301698 -2.038150 4.250261 H 1.894505 -1.313478 3.874171 H 0.509091 -1.721252 4.762606 C 0.991669 -2.948719 3.112060 H 0.793533 -2.374996 2.198588 H 1.804128 -3.628211 2.857800 H 0.111977 -3.600562 3.333654 Methylamine-30water-NPT-pos-1_05874 FINAL SINGLE POINT ENERGY -95.740288062029 Magnitude (Debye) : 1.17443 N 1.304804 -2.037903 4.251699 H 1.899110 -1.319623 3.877731 H 0.521175 -1.716758 4.770883 C 0.987271 -2.942454 3.112976 H 0.774709 -2.387118 2.180681 H 1.791891 -3.641386 2.863084 H 0.100549 -3.599303 3.345986 Methylamine-30water-NPT-pos-1_05875 FINAL SINGLE POINT ENERGY -95.740598066039 Magnitude (Debye) : 1.16330 N 1.308690 -2.038856 4.252427 H 1.903242 -1.321352 3.883006 H 0.527573 -1.708515 4.777903 C 0.981950 -2.936433 3.114157 H 0.755070 -2.398866 2.166100 H 1.782193 -3.651387 2.871766 H 0.096126 -3.590139 3.357653 Methylamine-30water-NPT-pos-1_05876 FINAL SINGLE POINT ENERGY -95.741515220282 Magnitude (Debye) : 1.16502 N 1.313183 -2.040922 4.252478 H 1.907604 -1.318118 3.889467 H 0.529608 -1.697318 4.782588 C 0.975716 -2.930786 3.115478 H 0.735771 -2.410423 2.157028 H 1.774050 -3.656840 2.883558 H 0.098397 -3.573234 3.368581 Methylamine-30water-NPT-pos-1_05877 FINAL SINGLE POINT ENERGY -95.742549024467 Magnitude (Debye) : 1.17957 N 1.318073 -2.043864 4.251974 H 1.912093 -1.310577 3.896881 H 0.529923 -1.684603 4.782980 C 0.968749 -2.925520 3.116836 H 0.717806 -2.421452 2.154563 H 1.766735 -3.656876 2.897846 H 0.105002 -3.550439 3.379295 Methylamine-30water-NPT-pos-1_05878 FINAL SINGLE POINT ENERGY -95.743216464291 Magnitude (Debye) : 1.20529 N 1.323205 -2.047348 4.251071 H 1.915938 -1.300463 3.905246 H 0.531094 -1.671895 4.777280 C 0.961371 -2.920533 3.118172 H 0.701873 -2.431058 2.158496 H 1.759968 -3.651397 2.913708 H 0.111830 -3.525058 3.390901 Methylamine-30water-NPT-pos-1_05879 FINAL SINGLE POINT ENERGY -95.743496957257 Magnitude (Debye) : 1.23941 N 1.328523 -2.051025 4.249924 H 1.918198 -1.290024 3.914543 H 0.534598 -1.660347 4.764654 C 0.953980 -2.915670 3.119498 H 0.688276 -2.437884 2.167351 H 1.753938 -3.641166 2.929977 H 0.113936 -3.501124 3.404856 Methylamine-30water-NPT-pos-1_05880 FINAL SINGLE POINT ENERGY -95.743769460517 Magnitude (Debye) : 1.27854 N 1.334047 -2.054604 4.248664 H 1.918339 -1.281332 3.924460 H 0.540400 -1.650484 4.745572 C 0.946915 -2.910815 3.120923 H 0.676907 -2.440331 2.178698 H 1.749165 -3.627715 2.945361 H 0.107378 -3.482046 3.422363 Methylamine-30water-NPT-pos-1_05881 FINAL SINGLE POINT ENERGY -95.744113189488 Magnitude (Debye) : 1.31918 N 1.339838 -2.057893 4.247398 H 1.916595 -1.275720 3.934267 H 0.547035 -1.642147 4.721724 C 0.940292 -2.905999 3.122663 H 0.667323 -2.436934 2.189792 H 1.746240 -3.613063 2.958562 H 0.091321 -3.469131 3.443546 Methylamine-30water-NPT-pos-1_05882 FINAL SINGLE POINT ENERGY -95.744113428765 Magnitude (Debye) : 1.35809 N 1.345947 -2.060814 4.246216 H 1.914051 -1.273519 3.942836 H 0.552157 -1.634649 4.695554 C 0.933958 -2.901411 3.124984 H 0.658978 -2.426813 2.198501 H 1.745460 -3.599254 2.968404 H 0.068671 -3.461203 3.467024 Methylamine-30water-NPT-pos-1_05883 FINAL SINGLE POINT ENERGY -95.743518345173 Magnitude (Debye) : 1.39261 N 1.352357 -2.063370 4.245200 H 1.912423 -1.274126 3.948810 H 0.553533 -1.627161 4.669531 C 0.927616 -2.897296 3.128088 H 0.651516 -2.410081 2.204147 H 1.746495 -3.587868 2.973923 H 0.044573 -3.455647 3.490344 Methylamine-30water-NPT-pos-1_05884 FINAL SINGLE POINT ENERGY -95.742577360555 Magnitude (Debye) : 1.42101 N 1.358939 -2.065577 4.244449 H 1.913586 -1.276427 3.950887 H 0.550221 -1.619256 4.645407 C 0.921001 -2.893842 3.132009 H 0.644944 -2.387952 2.207771 H 1.748227 -3.579678 2.974440 H 0.024191 -3.449827 3.510851 Methylamine-30water-NPT-pos-1_05885 FINAL SINGLE POINT ENERGY -95.741713181133 Magnitude (Debye) : 1.44298 N 1.365456 -2.067397 4.244070 H 1.918949 -1.279469 3.948143 H 0.543250 -1.611219 4.623902 C 0.913987 -2.891120 3.136596 H 0.639558 -2.362459 2.211628 H 1.748898 -3.574615 2.969604 H 0.011185 -3.441977 3.526416 Methylamine-30water-NPT-pos-1_05886 FINAL SINGLE POINT ENERGY -95.741229011211 Magnitude (Debye) : 1.45997 N 1.371637 -2.068717 4.244154 H 1.928954 -1.283095 3.940311 H 0.535278 -1.603877 4.604974 C 0.906625 -2.889086 3.141573 H 0.635711 -2.335933 2.218244 H 1.746530 -3.572030 2.959410 H 0.007076 -3.431523 3.535840 Methylamine-30water-NPT-pos-1_05887 FINAL SINGLE POINT ENERGY -95.741134711525 Magnitude (Debye) : 1.47483 N 1.377281 -2.069386 4.244749 H 1.942942 -1.288133 3.927863 H 0.529493 -1.598069 4.588390 C 0.899129 -2.887604 3.146611 H 0.633568 -2.310469 2.229566 H 1.739435 -3.571064 2.944183 H 0.011055 -3.419139 3.539045 Methylamine-30water-NPT-pos-1_05888 FINAL SINGLE POINT ENERGY -95.741191309116 Magnitude (Debye) : 1.49047 N 1.382317 -2.069279 4.245838 H 1.959458 -1.296029 3.911887 H 0.528465 -1.594147 4.574188 C 0.891856 -2.886462 3.151385 H 0.632964 -2.287538 2.246447 H 1.726629 -3.570979 2.924518 H 0.020031 -3.406686 3.537131 Methylamine-30water-NPT-pos-1_05889 FINAL SINGLE POINT ENERGY -95.741165634565 Magnitude (Debye) : 1.50835 N 1.386821 -2.068373 4.247353 H 1.976801 -1.308155 3.893795 H 0.533396 -1.591709 4.562861 C 0.885247 -2.885402 3.155620 H 0.633355 -2.267769 2.268441 H 1.708075 -3.571369 2.901195 H 0.029080 -3.396942 3.532213 Methylamine-30water-NPT-pos-1_05890 FINAL SINGLE POINT ENERGY -95.741145812544 Magnitude (Debye) : 1.52748 N 1.390984 -2.066785 4.249189 H 1.993558 -1.325190 3.875005 H 0.543860 -1.589563 4.555314 C 0.879723 -2.884175 3.159147 H 0.633828 -2.250876 2.293855 H 1.684703 -3.572246 2.875076 H 0.032764 -3.392841 3.526830 Methylamine-30water-NPT-pos-1_05891 FINAL SINGLE POINT ENERGY -95.741369881427 Magnitude (Debye) : 1.54467 N 1.395059 -2.064775 4.251231 H 2.008962 -1.346801 3.856660 H 0.558023 -1.585917 4.552645 C 0.875499 -2.882651 3.161972 H 0.633177 -2.235772 2.320036 H 1.658220 -3.573987 2.847025 H 0.027436 -3.396144 3.522899 Methylamine-30water-NPT-pos-1_05892 FINAL SINGLE POINT ENERGY -95.741657550691 Magnitude (Debye) : 1.55593 N 1.399285 -2.062701 4.253367 H 2.023019 -1.371653 3.839471 H 0.573408 -1.578830 4.555790 C 0.872441 -2.880887 3.164288 H 0.630060 -2.220927 2.343965 H 1.630704 -3.577117 2.817873 H 0.013256 -3.406260 3.520811 Methylamine-30water-NPT-pos-1_05893 FINAL SINGLE POINT ENERGY -95.741564200490 Magnitude (Debye) : 1.55813 N 1.403797 -2.060929 4.255511 H 2.036401 -1.397706 3.823699 H 0.588106 -1.566917 4.565064 C 0.870099 -2.879089 3.166380 H 0.623289 -2.205024 2.363128 H 1.604090 -3.581947 2.788460 H -0.005971 -3.420336 3.519517 Methylamine-30water-NPT-pos-1_05894 FINAL SINGLE POINT ENERGY -95.740956387403 Magnitude (Debye) : 1.55031 N 1.408570 -2.059738 4.257608 H 2.050087 -1.422732 3.809344 H 0.601862 -1.550013 4.579781 C 0.867892 -2.877471 3.168457 H 0.612158 -2.187704 2.376369 H 1.579722 -3.588203 2.759732 H -0.024931 -3.434556 3.517453 Methylamine-30water-NPT-pos-1_05895 FINAL SINGLE POINT ENERGY -95.740052818585 Magnitude (Debye) : 1.53389 N 1.413451 -2.059265 4.259630 H 2.064838 -1.444945 3.796479 H 0.616216 -1.529357 4.598234 C 0.865298 -2.876139 3.170548 H 0.596673 -2.169944 2.384228 H 1.558187 -3.594869 2.732814 H -0.038990 -3.445523 3.513432 Methylamine-30water-NPT-pos-1_05896 FINAL SINGLE POINT ENERGY -95.739207069336 Magnitude (Debye) : 1.51230 N 1.418268 -2.059514 4.261551 H 2.080745 -1.463460 3.785574 H 0.633565 -1.507120 4.618121 C 0.861946 -2.875057 3.172509 H 0.577530 -2.153767 2.388527 H 1.539493 -3.600361 2.708958 H -0.045354 -3.451035 3.507073 Methylamine-30water-NPT-pos-1_05897 FINAL SINGLE POINT ENERGY -95.738763286786 Magnitude (Debye) : 1.49003 N 1.422934 -2.060410 4.263325 H 2.097134 -1.478372 3.777569 H 0.655899 -1.485630 4.637175 C 0.857642 -2.874070 3.174109 H 0.555870 -2.141469 2.391525 H 1.523431 -3.602957 2.689349 H -0.043438 -3.450375 3.498887 Methylamine-30water-NPT-pos-1_05898 FINAL SINGLE POINT ENERGY -95.738839593616 Magnitude (Debye) : 1.47150 N 1.427486 -2.061881 4.264877 H 2.112898 -1.490437 3.773614 H 0.683920 -1.466699 4.653714 C 0.852375 -2.872945 3.175112 H 0.532979 -2.134844 2.395147 H 1.509928 -3.601271 2.674866 H -0.034879 -3.444375 3.490228 Methylamine-30water-NPT-pos-1_05899 FINAL SINGLE POINT ENERGY -95.739251186716 Magnitude (Debye) : 1.45982 N 1.432064 -2.063911 4.266120 H 2.127059 -1.500614 3.774639 H 0.716743 -1.451225 4.666977 C 0.846309 -2.871392 3.175347 H 0.510009 -2.134685 2.400515 H 1.499248 -3.594601 2.665886 H -0.023316 -3.435338 3.483155 Methylamine-30water-NPT-pos-1_05900 FINAL SINGLE POINT ENERGY -95.739797717099 Magnitude (Debye) : 1.45573 N 1.436857 -2.066578 4.266984 H 2.139277 -1.509675 3.780965 H 0.752041 -1.439071 4.677230 C 0.839739 -2.869109 3.174749 H 0.487781 -2.140571 2.407753 H 1.492023 -3.583102 2.662194 H -0.013655 -3.426627 3.480131 Methylamine-30water-NPT-pos-1_05901 FINAL SINGLE POINT ENERGY -95.740602673972 Magnitude (Debye) : 1.45729 N 1.442039 -2.070036 4.267425 H 2.150108 -1.518007 3.792119 H 0.786595 -1.429281 4.685550 C 0.832980 -2.865861 3.173394 H 0.466629 -2.150903 2.415989 H 1.489111 -3.567738 2.663025 H -0.010443 -3.421638 3.483403 Methylamine-30water-NPT-pos-1_05902 FINAL SINGLE POINT ENERGY -95.741794912478 Magnitude (Debye) : 1.46043 N 1.447699 -2.074450 4.267442 H 2.160903 -1.525611 3.806893 H 0.817198 -1.420675 4.693276 C 0.826208 -2.861584 3.171527 H 0.446341 -2.163157 2.423535 H 1.491317 -3.550027 2.667249 H -0.015619 -3.422306 3.494124 Methylamine-30water-NPT-pos-1_05903 FINAL SINGLE POINT ENERGY -95.743071382742 Magnitude (Debye) : 1.46042 N 1.453790 -2.079906 4.267072 H 2.173355 -1.532298 3.823660 H 0.841659 -1.412694 4.701275 C 0.819370 -2.856441 3.169530 H 0.426264 -2.174423 2.428329 H 1.499008 -3.531594 2.673655 H -0.027274 -3.428136 3.511746 Methylamine-30water-NPT-pos-1_05904 FINAL SINGLE POINT ENERGY -95.743954804764 Magnitude (Debye) : 1.45342 N 1.460146 -2.086331 4.266394 H 2.188779 -1.538050 3.840872 H 0.859384 -1.405978 4.709441 C 0.812269 -2.850757 3.167820 H 0.405661 -2.182216 2.428681 H 1.511733 -3.513675 2.681261 H -0.040649 -3.436676 3.534198 Methylamine-30water-NPT-pos-1_05905 FINAL SINGLE POINT ENERGY -95.744300770503 Magnitude (Debye) : 1.43753 N 1.466552 -2.093486 4.265502 H 2.207441 -1.543374 3.857494 H 0.871194 -1.402213 4.716765 C 0.804728 -2.844877 3.166709 H 0.384229 -2.185289 2.424081 H 1.528023 -3.496779 2.689483 H -0.050441 -3.444865 3.558694 Methylamine-30water-NPT-pos-1_05906 FINAL SINGLE POINT ENERGY -95.744265111158 Magnitude (Debye) : 1.41297 N 1.472826 -2.101028 4.264474 H 2.228329 -1.549376 3.873136 H 0.878604 -1.403321 4.721905 C 0.796694 -2.839053 3.166324 H 0.362454 -2.183985 2.415616 H 1.545517 -3.480708 2.698069 H -0.052627 -3.450177 3.582540 Methylamine-30water-NPT-pos-1_05907 FINAL SINGLE POINT ENERGY -95.744087078813 Magnitude (Debye) : 1.38208 N 1.478856 -2.108610 4.263358 H 2.249529 -1.557461 3.887839 H 0.883088 -1.410577 4.723856 C 0.788265 -2.833408 3.166613 H 0.341544 -2.179879 2.405658 H 1.561415 -3.464904 2.706852 H -0.045276 -3.451205 3.603672 Methylamine-30water-NPT-pos-1_05908 FINAL SINGLE POINT ENERGY -95.743896123392 Magnitude (Debye) : 1.34878 N 1.484599 -2.115969 4.262183 H 2.268986 -1.568826 3.901717 H 0.885597 -1.424064 4.722398 C 0.779687 -2.827958 3.167416 H 0.322988 -2.174981 2.397057 H 1.573086 -3.448894 2.715489 H -0.028730 -3.447876 3.620956 Methylamine-30water-NPT-pos-1_05909 FINAL SINGLE POINT ENERGY -95.743555681350 Magnitude (Debye) : 1.31770 N 1.490051 -2.122982 4.260978 H 2.285237 -1.584018 3.914676 H 0.886371 -1.442531 4.718254 C 0.771333 -2.822637 3.168541 H 0.308048 -2.170976 2.392321 H 1.578607 -3.432638 2.723292 H -0.005493 -3.441532 3.634368 Methylamine-30water-NPT-pos-1_05910 FINAL SINGLE POINT ENERGY -95.742803464717 Magnitude (Debye) : 1.29269 N 1.495216 -2.129668 4.259793 H 2.297878 -1.602701 3.926307 H 0.885018 -1.463638 4.712928 C 0.763663 -2.817329 3.169803 H 0.297396 -2.168749 2.393072 H 1.577114 -3.416680 2.729197 H 0.020141 -3.434811 3.645028 Methylamine-30water-NPT-pos-1_05911 FINAL SINGLE POINT ENERGY -95.741689468252 Magnitude (Debye) : 1.27562 N 1.500062 -2.136141 4.258702 H 2.307680 -1.623669 3.935910 H 0.880901 -1.484582 4.708242 C 0.757149 -2.811903 3.171063 H 0.290926 -2.168182 2.399773 H 1.568927 -3.402116 2.731819 H 0.042996 -3.431103 3.654845 Methylamine-30water-NPT-pos-1_05912 FINAL SINGLE POINT ENERGY -95.740699320771 Magnitude (Debye) : 1.26592 N 1.504488 -2.142517 4.257801 H 2.316260 -1.645112 3.942657 H 0.873805 -1.502963 4.705665 C 0.752147 -2.806293 3.172280 H 0.287711 -2.168142 2.411678 H 1.555411 -3.390417 2.729620 H 0.058649 -3.433298 3.665585 Methylamine-30water-NPT-pos-1_05913 FINAL SINGLE POINT ENERGY -95.740193066971 Magnitude (Debye) : 1.26137 N 1.508323 -2.148844 4.257198 H 2.325333 -1.665119 3.945865 H 0.864560 -1.517534 4.705747 C 0.748781 -2.800612 3.173581 H 0.286099 -2.166678 2.427000 H 1.538547 -3.383105 2.721183 H 0.065166 -3.442234 3.677626 Methylamine-30water-NPT-pos-1_05914 FINAL SINGLE POINT ENERGY -95.740033323360 Magnitude (Debye) : 1.25923 N 1.511382 -2.155061 4.256990 H 2.335739 -1.682291 3.945313 H 0.855151 -1.528334 4.708017 C 0.746928 -2.795204 3.175251 H 0.284046 -2.161481 2.443416 H 1.520235 -3.381268 2.705606 H 0.063645 -3.456047 3.689421 Methylamine-30water-NPT-pos-1_05915 FINAL SINGLE POINT ENERGY -95.740070271123 Magnitude (Debye) : 1.25719 N 1.513565 -2.161024 4.257224 H 2.346817 -1.696144 3.941438 H 0.848144 -1.536207 4.711381 C 0.746333 -2.790543 3.177583 H 0.279731 -2.150668 2.458926 H 1.501564 -3.385046 2.682914 H 0.057106 -3.471071 3.698229 Methylamine-30water-NPT-pos-1_05916 FINAL SINGLE POINT ENERGY -95.740382279648 Magnitude (Debye) : 1.25367 N 1.514899 -2.166582 4.257878 H 2.356584 -1.707034 3.935227 H 0.845818 -1.542104 4.714716 C 0.746713 -2.787072 3.180698 H 0.272265 -2.133656 2.472775 H 1.482466 -3.393329 2.654294 H 0.048856 -3.483424 3.701400 Methylamine-30water-NPT-pos-1_05917 FINAL SINGLE POINT ENERGY -95.741028838435 Magnitude (Debye) : 1.24825 N 1.515537 -2.171641 4.258863 H 2.362645 -1.715708 3.927869 H 0.849467 -1.546561 4.717346 C 0.747803 -2.785068 3.184443 H 0.262085 -2.111601 2.485808 H 1.462000 -3.403925 2.621977 H 0.041385 -3.490193 3.697291 Methylamine-30water-NPT-pos-1_05918 FINAL SINGLE POINT ENERGY -95.741876763322 Magnitude (Debye) : 1.24220 N 1.515698 -2.176212 4.260060 H 2.363239 -1.722818 3.920371 H 0.859060 -1.549466 4.719258 C 0.749353 -2.784596 3.188453 H 0.250726 -2.087039 2.499958 H 1.439055 -3.414150 2.588777 H 0.035923 -3.489989 3.685629 Methylamine-30water-NPT-pos-1_05919 FINAL SINGLE POINT ENERGY -95.742705507905 Magnitude (Debye) : 1.23895 N 1.515626 -2.180422 4.261364 H 2.357965 -1.728600 3.913280 H 0.873303 -1.550098 4.721072 C 0.751139 -2.785529 3.192275 H 0.240175 -2.062994 2.517262 H 1.413045 -3.421516 2.557488 H 0.032323 -3.483097 3.667522 Methylamine-30water-NPT-pos-1_05920 FINAL SINGLE POINT ENERGY -95.743253080108 Magnitude (Debye) : 1.24356 N 1.515524 -2.184479 4.262715 H 2.348006 -1.732775 3.906560 H 0.890054 -1.547439 4.723732 C 0.752983 -2.787580 3.195480 H 0.232236 -2.042088 2.539038 H 1.384296 -3.424263 2.530335 H 0.029108 -3.471386 3.645268 Methylamine-30water-NPT-pos-1_05921 FINAL SINGLE POINT ENERGY -95.743364655472 Magnitude (Debye) : 1.26119 N 1.515516 -2.188603 4.264113 H 2.335814 -1.734664 3.899642 H 0.907060 -1.540741 4.727976 C 0.754753 -2.790345 3.197732 H 0.228110 -2.025957 2.565483 H 1.354136 -3.421665 2.508565 H 0.023762 -3.457917 3.621951 Methylamine-30water-NPT-pos-1_05922 FINAL SINGLE POINT ENERGY -95.743114675742 Magnitude (Debye) : 1.29467 N 1.515631 -2.192943 4.265625 H 2.324261 -1.733539 3.891730 H 0.922730 -1.530163 4.733777 C 0.756332 -2.793376 3.198856 H 0.228186 -2.014974 2.595617 H 1.324766 -3.414138 2.492235 H 0.013524 -3.446084 3.600742 Methylamine-30water-NPT-pos-1_05923 FINAL SINGLE POINT ENERGY -95.742577862629 Magnitude (Debye) : 1.34272 N 1.515851 -2.197524 4.267360 H 2.315483 -1.729163 3.882295 H 0.936506 -1.517065 4.740128 C 0.757544 -2.796294 3.198894 H 0.231975 -2.008205 2.627445 H 1.298959 -3.403175 2.480227 H -0.003273 -3.438354 3.584015 Methylamine-30water-NPT-pos-1_05924 FINAL SINGLE POINT ENERGY -95.741633731503 Magnitude (Debye) : 1.39963 N 1.516184 -2.202234 4.269421 H 2.310013 -1.722243 3.871517 H 0.948621 -1.503696 4.745366 C 0.758096 -2.798899 3.198123 H 0.238170 -2.003574 2.658275 H 1.279574 -3.391000 2.470601 H -0.025970 -3.435250 3.572682 Methylamine-30water-NPT-pos-1_05925 FINAL SINGLE POINT ENERGY -95.740290812489 Magnitude (Debye) : 1.45685 N 1.516697 -2.206890 4.271848 H 2.306798 -1.714435 3.860347 H 0.959527 -1.492466 4.747830 C 0.757617 -2.801196 3.196963 H 0.244945 -1.998367 2.685194 H 1.268892 -3.379895 2.461351 H -0.051495 -3.435403 3.566227 Methylamine-30water-NPT-pos-1_05926 FINAL SINGLE POINT ENERGY -95.739056965550 Magnitude (Debye) : 1.50593 N 1.517502 -2.211314 4.274592 H 2.304032 -1.707856 3.850127 H 0.969390 -1.485220 4.746486 C 0.755767 -2.803323 3.195810 H 0.250518 -1.990117 2.705696 H 1.267918 -3.371343 2.451422 H -0.075543 -3.436549 3.563303 Methylamine-30water-NPT-pos-1_05927 FINAL SINGLE POINT ENERGY -95.738508112451 Magnitude (Debye) : 1.54121 N 1.518711 -2.215419 4.277530 H 2.300170 -1.704406 3.842055 H 0.977836 -1.482780 4.741283 C 0.752350 -2.805432 3.194882 H 0.253863 -1.977697 2.718306 H 1.276004 -3.365462 2.441403 H -0.094095 -3.436627 3.562419 Methylamine-30water-NPT-pos-1_05928 FINAL SINGLE POINT ENERGY -95.738705928383 Magnitude (Debye) : 1.56127 N 1.520395 -2.219249 4.280502 H 2.294619 -1.705252 3.836765 H 0.983939 -1.484806 4.733194 C 0.747350 -2.807584 3.194177 H 0.255113 -1.961995 2.722893 H 1.291031 -3.361151 2.433384 H -0.104471 -3.434440 3.562391 Methylamine-30water-NPT-pos-1_05929 FINAL SINGLE POINT ENERGY -95.739285681902 Magnitude (Debye) : 1.56872 N 1.522557 -2.222971 4.283345 H 2.287975 -1.710563 3.834146 H 0.986445 -1.490001 4.723949 C 0.740933 -2.809685 3.193538 H 0.255369 -1.945657 2.720473 H 1.310070 -3.356799 2.430037 H -0.105837 -3.429899 3.562577 Methylamine-30water-NPT-pos-1_05930 FINAL SINGLE POINT ENERGY -95.739875816035 Magnitude (Debye) : 1.56892 N 1.525104 -2.226820 4.285915 H 2.281865 -1.719510 3.833376 H 0.984214 -1.496673 4.715494 C 0.733435 -2.811496 3.192746 H 0.256066 -1.932056 2.712683 H 1.330147 -3.351041 2.433575 H -0.099348 -3.424052 3.562969 Methylamine-30water-NPT-pos-1_05931 FINAL SINGLE POINT ENERGY -95.740312289138 Magnitude (Debye) : 1.56766 N 1.527830 -2.231002 4.288104 H 2.278441 -1.730534 3.833210 H 0.976832 -1.503552 4.709338 C 0.725338 -2.812678 3.191598 H 0.258350 -1.924183 2.701235 H 1.348838 -3.343247 2.445049 H -0.087977 -3.418959 3.564183 Methylamine-30water-NPT-pos-1_05932 FINAL SINGLE POINT ENERGY -95.740657724418 Magnitude (Debye) : 1.56873 N 1.530451 -2.235611 4.289836 H 2.279540 -1.741904 3.832502 H 0.965095 -1.510421 4.706098 C 0.717203 -2.812867 3.189958 H 0.262694 -1.923863 2.687552 H 1.364649 -3.333711 2.464064 H -0.075850 -3.417268 3.567281 Methylamine-30water-NPT-pos-1_05933 FINAL SINGLE POINT ENERGY -95.741027421093 Magnitude (Debye) : 1.57238 N 1.532663 -2.240583 4.291051 H 2.285774 -1.752377 3.830807 H 0.951002 -1.518102 4.705513 C 0.709548 -2.811786 3.187817 H 0.268771 -1.931383 2.672556 H 1.377199 -3.323659 2.488827 H -0.066898 -3.421306 3.573256 Methylamine-30water-NPT-pos-1_05934 FINAL SINGLE POINT ENERGY -95.741272587154 Magnitude (Debye) : 1.57555 N 1.534233 -2.245733 4.291668 H 2.296072 -1.761609 3.828678 H 0.937207 -1.527826 4.706873 C 0.702705 -2.809371 3.185345 H 0.275478 -1.945421 2.656556 H 1.387172 -3.315072 2.516460 H -0.063187 -3.431874 3.582297 Methylamine-30water-NPT-pos-1_05935 FINAL SINGLE POINT ENERGY -95.741036696588 Magnitude (Debye) : 1.57344 N 1.535036 -2.250832 4.291580 H 2.308043 -1.770042 3.827444 H 0.926237 -1.540446 4.709557 C 0.696761 -2.805852 3.182892 H 0.281122 -1.963276 2.639230 H 1.395948 -3.310299 2.543615 H -0.064074 -3.447527 3.593315 Methylamine-30water-NPT-pos-1_05936 FINAL SINGLE POINT ENERGY -95.740331093673 Magnitude (Debye) : 1.56152 N 1.535048 -2.255695 4.290685 H 2.318930 -1.778409 3.828620 H 0.919833 -1.555929 4.713426 C 0.691653 -2.801717 3.180895 H 0.283796 -1.981521 2.619813 H 1.404841 -3.311400 2.567342 H -0.066939 -3.465056 3.604219 Methylamine-30water-NPT-pos-1_05937 FINAL SINGLE POINT ENERGY -95.739722784387 Magnitude (Debye) : 1.53704 N 1.534318 -2.260243 4.288922 H 2.326589 -1.787216 3.833300 H 0.918601 -1.573225 4.718970 C 0.687321 -2.797577 3.179719 H 0.281981 -1.997129 2.597628 H 1.414180 -3.319412 2.585913 H -0.068761 -3.480758 3.612739 Methylamine-30water-NPT-pos-1_05938 FINAL SINGLE POINT ENERGY -95.739691085873 Magnitude (Debye) : 1.49961 N 1.532925 -2.264515 4.286301 H 2.330124 -1.796419 3.841775 H 0.922004 -1.590482 4.727209 C 0.683799 -2.793995 3.179508 H 0.275188 -2.008674 2.572845 H 1.422824 -3.333906 2.599114 H -0.067387 -3.491591 3.617164 Methylamine-30water-NPT-pos-1_05939 FINAL SINGLE POINT ENERGY -95.740190228873 Magnitude (Debye) : 1.45115 N 1.530940 -2.268627 4.282900 H 2.330088 -1.805313 3.853414 H 0.928729 -1.605579 4.739346 C 0.681194 -2.791344 3.180133 H 0.264250 -2.016824 2.546960 H 1.428528 -3.353156 2.607853 H -0.062110 -3.495818 3.616742 Methylamine-30water-NPT-pos-1_05940 FINAL SINGLE POINT ENERGY -95.740905349227 Magnitude (Debye) : 1.39569 N 1.528381 -2.272704 4.278866 H 2.328255 -1.812638 3.866816 H 0.937367 -1.616890 4.756190 C 0.679635 -2.789769 3.181245 H 0.251046 -2.023719 2.522548 H 1.428877 -3.374752 2.613446 H -0.053795 -3.493238 3.611795 Methylamine-30water-NPT-pos-1_05941 FINAL SINGLE POINT ENERGY -95.741617825736 Magnitude (Debye) : 1.33889 N 1.525211 -2.276795 4.274415 H 2.326921 -1.816939 3.880229 H 0.947104 -1.624008 4.777546 C 0.679239 -2.789215 3.182388 H 0.237851 -2.031760 2.502434 H 1.422177 -3.396307 2.617021 H -0.044747 -3.485181 3.603670 Methylamine-30water-NPT-pos-1_05942 FINAL SINGLE POINT ENERGY -95.742310643634 Magnitude (Debye) : 1.28695 N 1.521393 -2.280821 4.269804 H 2.327802 -1.817157 3.892145 H 0.957959 -1.627960 4.801934 C 0.680083 -2.789499 3.183120 H 0.226709 -2.042586 2.488846 H 1.407966 -3.415995 2.619203 H -0.038325 -3.474190 3.594512 Methylamine-30water-NPT-pos-1_05943 FINAL SINGLE POINT ENERGY -95.743071646167 Magnitude (Debye) : 1.24528 N 1.516986 -2.284579 4.265286 H 2.331041 -1.813204 3.901783 H 0.970396 -1.630727 4.826891 C 0.682170 -2.790395 3.183113 H 0.219015 -2.056560 2.482868 H 1.387141 -3.432872 2.620015 H -0.038086 -3.463228 3.586749 Methylamine-30water-NPT-pos-1_05944 FINAL SINGLE POINT ENERGY -95.743874310373 Magnitude (Debye) : 1.21721 N 1.512198 -2.287801 4.261061 H 2.335012 -1.806112 3.909136 H 0.984676 -1.634421 4.849698 C 0.685351 -2.791751 3.182239 H 0.215291 -2.072658 2.484217 H 1.361789 -3.447025 2.618935 H -0.046453 -3.454428 3.582309 Methylamine-30water-NPT-pos-1_05945 FINAL SINGLE POINT ENERGY -95.744422854340 Magnitude (Debye) : 1.20309 N 1.507358 -2.290246 4.257258 H 2.337147 -1.797629 3.914601 H 1.000337 -1.640557 4.868182 C 0.689281 -2.793581 3.180620 H 0.215127 -2.088619 2.491273 H 1.334774 -3.459481 2.615083 H -0.063473 -3.448038 3.581919 Methylamine-30water-NPT-pos-1_05946 FINAL SINGLE POINT ENERGY -95.744392456973 Magnitude (Debye) : 1.19981 N 1.502844 -2.291792 4.253947 H 2.335148 -1.789537 3.918515 H 1.016026 -1.649640 4.881297 C 0.693451 -2.796082 3.178601 H 0.217317 -2.101346 2.501384 H 1.309093 -3.471817 2.607605 H -0.086632 -3.442438 3.584999 Methylamine-30water-NPT-pos-1_05947 FINAL SINGLE POINT ENERGY -95.743911153664 Magnitude (Debye) : 1.20175 N 1.499006 -2.292480 4.251142 H 2.327925 -1.783067 3.920852 H 1.029600 -1.661060 4.889363 C 0.697320 -2.799544 3.176611 H 0.220305 -2.107658 2.511541 H 1.287103 -3.485436 2.596179 H -0.111883 -3.435197 3.590160 Methylamine-30water-NPT-pos-1_05948 FINAL SINGLE POINT ENERGY -95.743471968221 Magnitude (Debye) : 1.20297 N 1.496101 -2.292501 4.248801 H 2.315998 -1.778534 3.921124 H 1.038499 -1.673323 4.893877 C 0.700419 -2.804221 3.174979 H 0.222932 -2.105369 2.519367 H 1.269916 -3.500788 2.581463 H -0.135085 -3.424249 3.595860 Methylamine-30water-NPT-pos-1_05949 FINAL SINGLE POINT ENERGY -95.743381331440 Magnitude (Debye) : 1.19993 N 1.494253 -2.292145 4.246848 H 2.301361 -1.775240 3.918457 H 1.040340 -1.684653 4.896822 C 0.702399 -2.810213 3.173798 H 0.225159 -2.094269 2.524016 H 1.257302 -3.517020 2.565172 H -0.153050 -3.408543 3.600841 Methylamine-30water-NPT-pos-1_05950 FINAL SINGLE POINT ENERGY -95.743570636293 Magnitude (Debye) : 1.19323 N 1.493436 -2.291707 4.245223 H 2.286845 -1.771686 3.911858 H 1.033664 -1.693855 4.899606 C 0.703023 -2.817396 3.172915 H 0.228196 -2.076356 2.526308 H 1.248117 -3.532321 2.549669 H -0.164115 -3.388218 3.604362 Methylamine-30water-NPT-pos-1_05951 FINAL SINGLE POINT ENERGY -95.743760316545 Magnitude (Debye) : 1.18762 N 1.493519 -2.291394 4.243921 H 2.274976 -1.766178 3.900652 H 1.018540 -1.700970 4.902163 C 0.702190 -2.825432 3.172034 H 0.233936 -2.055114 2.528032 H 1.240961 -3.544690 2.537293 H -0.168378 -3.364540 3.606322 Methylamine-30water-NPT-pos-1_05952 FINAL SINGLE POINT ENERGY -95.743660524237 Magnitude (Debye) : 1.19023 N 1.494341 -2.291277 4.242978 H 2.266752 -1.757658 3.884982 H 0.996618 -1.707205 4.902908 C 0.699962 -2.833826 3.170838 H 0.244123 -2.034370 2.530982 H 1.234702 -3.552686 2.529758 H -0.167754 -3.339741 3.607319 Methylamine-30water-NPT-pos-1_05953 FINAL SINGLE POINT ENERGY -95.743095566273 Magnitude (Debye) : 1.20794 N 1.495793 -2.291311 4.242406 H 2.261103 -1.746263 3.866063 H 0.970584 -1.714196 4.899590 C 0.696570 -2.841999 3.169090 H 0.259759 -2.017353 2.536293 H 1.228790 -3.555910 2.527779 H -0.165688 -3.316674 3.608584 Methylamine-30water-NPT-pos-1_05954 FINAL SINGLE POINT ENERGY -95.742233810708 Magnitude (Debye) : 1.24470 N 1.497832 -2.291402 4.242150 H 2.255490 -1.733186 3.845946 H 0.943340 -1.723166 4.890393 C 0.692356 -2.849391 3.166699 H 0.280852 -2.006131 2.544154 H 1.223369 -3.555201 2.530952 H -0.166265 -3.298196 3.611618 Methylamine-30water-NPT-pos-1_05955 FINAL SINGLE POINT ENERGY -95.741473034627 Magnitude (Debye) : 1.29956 N 1.500443 -2.291500 4.242097 H 2.247180 -1.720005 3.826923 H 0.917284 -1.734420 4.874684 C 0.687646 -2.855570 3.163783 H 0.306407 -2.001335 2.553772 H 1.219214 -3.552548 2.537880 H -0.172610 -3.286300 3.617472 Methylamine-30water-NPT-pos-1_05956 FINAL SINGLE POINT ENERGY -95.740872145522 Magnitude (Debye) : 1.36656 N 1.503593 -2.291647 4.242108 H 2.234362 -1.707964 3.810874 H 0.893863 -1.747216 4.853249 C 0.682632 -2.860345 3.160688 H 0.334561 -2.002079 2.563454 H 1.217455 -3.550662 2.546589 H -0.185327 -3.281419 3.625952 Methylamine-30water-NPT-pos-1_05957 FINAL SINGLE POINT ENERGY -95.740094564726 Magnitude (Debye) : 1.43688 N 1.507203 -2.291984 4.242047 H 2.216701 -1.697489 3.798806 H 0.873424 -1.759941 4.828089 C 0.677357 -2.863806 3.157924 H 0.362867 -2.006100 2.570809 H 1.219043 -3.552156 2.555246 H -0.202187 -3.282407 3.635426 Methylamine-30water-NPT-pos-1_05958 FINAL SINGLE POINT ENERGY -95.739002993782 Magnitude (Debye) : 1.50221 N 1.511119 -2.292718 4.241802 H 2.195399 -1.688001 3.790651 H 0.855439 -1.770539 4.801874 C 0.671829 -2.866284 3.155988 H 0.388757 -2.010364 2.573189 H 1.224099 -3.558570 2.562928 H -0.219350 -3.287198 3.643430 Methylamine-30water-NPT-pos-1_05959 FINAL SINGLE POINT ENERGY -95.737915082809 Magnitude (Debye) : 1.55712 N 1.515105 -2.294054 4.241311 H 2.172814 -1.678053 3.785369 H 0.839111 -1.777163 4.777193 C 0.666132 -2.868228 3.155197 H 0.410132 -2.012265 2.568482 H 1.231536 -3.569758 2.569993 H -0.233057 -3.293597 3.647592 Methylamine-30water-NPT-pos-1_05960 FINAL SINGLE POINT ENERGY -95.737261463269 Magnitude (Debye) : 1.59956 N 1.518849 -2.296123 4.240572 H 2.151664 -1.665887 3.781411 H 0.824152 -1.778823 4.755858 C 0.660458 -2.870014 3.155583 H 0.425846 -2.011000 2.556003 H 1.239286 -3.584077 2.577761 H -0.240818 -3.299827 3.646336 Methylamine-30water-NPT-pos-1_05961 FINAL SINGLE POINT ENERGY -95.737092668557 Magnitude (Debye) : 1.63006 N 1.522012 -2.298895 4.239615 H 2.133967 -1.650380 3.777482 H 0.811278 -1.775703 4.738623 C 0.655087 -2.871817 3.156904 H 0.435780 -2.008158 2.536930 H 1.245002 -3.599199 2.587745 H -0.241963 -3.304823 3.639226 Methylamine-30water-NPT-pos-1_05962 FINAL SINGLE POINT ENERGY -95.737079900762 Magnitude (Debye) : 1.65085 N 1.524314 -2.302151 4.238446 H 2.120260 -1.631946 3.773238 H 0.802029 -1.768972 4.725431 C 0.650351 -2.873592 3.158746 H 0.440533 -2.006967 2.513883 H 1.246807 -3.613009 2.600958 H -0.237758 -3.308347 3.627053 Methylamine-30water-NPT-pos-1_05963 FINAL SINGLE POINT ENERGY -95.736979275751 Magnitude (Debye) : 1.66501 N 1.525589 -2.305519 4.237031 H 2.109671 -1.612691 3.769370 H 0.798071 -1.760271 4.715921 C 0.646608 -2.875150 3.160648 H 0.441015 -2.010834 2.489996 H 1.243792 -3.624246 2.617535 H -0.231182 -3.310972 3.611713 Methylamine-30water-NPT-pos-1_05964 FINAL SINGLE POINT ENERGY -95.736977919175 Magnitude (Debye) : 1.67542 N 1.525790 -2.308575 4.235318 H 2.100753 -1.595652 3.767057 H 0.800459 -1.751178 4.709882 C 0.644182 -2.876274 3.162225 H 0.438173 -2.022150 2.468031 H 1.236236 -3.632819 2.636667 H -0.226231 -3.313823 3.595794 Methylamine-30water-NPT-pos-1_05965 FINAL SINGLE POINT ENERGY -95.737541779169 Magnitude (Debye) : 1.68360 N 1.524963 -2.310960 4.233284 H 2.092401 -1.583677 3.767209 H 0.809187 -1.742829 4.707464 C 0.643264 -2.876806 3.163269 H 0.432842 -2.041687 2.449816 H 1.225530 -3.639836 2.656762 H -0.226564 -3.317974 3.581824 Methylamine-30water-NPT-pos-1_05966 FINAL SINGLE POINT ENERGY -95.738786547675 Magnitude (Debye) : 1.68901 N 1.523206 -2.312451 4.230952 H 2.084402 -1.578523 3.769957 H 0.823088 -1.735738 4.709174 C 0.643808 -2.876737 3.163802 H 0.425667 -2.068454 2.435924 H 1.213835 -3.647309 2.675824 H -0.233862 -3.323659 3.571425 Methylamine-30water-NPT-pos-1_05967 FINAL SINGLE POINT ENERGY -95.740233245942 Magnitude (Debye) : 1.68896 N 1.520625 -2.312988 4.228380 H 2.077567 -1.580402 3.774482 H 0.840101 -1.729816 4.715698 C 0.645509 -2.876262 3.164054 H 0.417032 -2.099858 2.425558 H 1.203424 -3.657456 2.692024 H -0.246959 -3.329861 3.564895 Methylamine-30water-NPT-pos-1_05968 FINAL SINGLE POINT ENERGY -95.741306923954 Magnitude (Debye) : 1.67947 N 1.517301 -2.312657 4.225653 H 2.073558 -1.587986 3.779158 H 0.857829 -1.724641 4.727579 C 0.647923 -2.875765 3.164367 H 0.407065 -2.132190 2.416706 H 1.195898 -3.671708 2.704335 H -0.262468 -3.334677 3.561524 Methylamine-30water-NPT-pos-1_05969 FINAL SINGLE POINT ENERGY -95.741991140450 Magnitude (Debye) : 1.65673 N 1.513261 -2.311622 4.222869 H 2.074417 -1.598894 3.782005 H 0.874282 -1.719894 4.744797 C 0.650629 -2.875748 3.165050 H 0.395764 -2.161542 2.406768 H 1.191648 -3.689890 2.712909 H -0.276349 -3.336134 3.560278 Methylamine-30water-NPT-pos-1_05970 FINAL SINGLE POINT ENERGY -95.742677186749 Magnitude (Debye) : 1.61850 N 1.508497 -2.310035 4.220121 H 2.081773 -1.610712 3.781408 H 0.888449 -1.715744 4.766394 C 0.653320 -2.876679 3.166257 H 0.383324 -2.185025 2.393698 H 1.189905 -3.710149 2.718928 H -0.285307 -3.332881 3.560350 Methylamine-30water-NPT-pos-1_05971 FINAL SINGLE POINT ENERGY -95.743523479731 Magnitude (Debye) : 1.56482 N 1.503024 -2.307941 4.217467 H 2.095926 -1.622164 3.776886 H 0.900403 -1.712912 4.790407 C 0.655799 -2.878840 3.167918 H 0.370503 -2.201733 2.377145 H 1.189313 -3.729684 2.724040 H -0.287582 -3.324510 3.561421 Methylamine-30water-NPT-pos-1_05972 FINAL SINGLE POINT ENERGY -95.744176276089 Magnitude (Debye) : 1.49820 N 1.496958 -2.305264 4.214917 H 2.115383 -1.633669 3.769425 H 0.910879 -1.712321 4.814217 C 0.657947 -2.882261 3.169773 H 0.358722 -2.212751 2.358759 H 1.188580 -3.745779 2.729756 H -0.283236 -3.311590 3.563728 Methylamine-30water-NPT-pos-1_05973 FINAL SINGLE POINT ENERGY -95.744293677248 Magnitude (Debye) : 1.42351 N 1.490535 -2.301875 4.212448 H 2.137263 -1.646821 3.761096 H 0.920635 -1.714572 4.835185 C 0.659719 -2.886754 3.171472 H 0.349749 -2.220285 2.341424 H 1.186928 -3.756637 2.737046 H -0.274130 -3.295562 3.568026 Methylamine-30water-NPT-pos-1_05974 FINAL SINGLE POINT ENERGY -95.743982153151 Magnitude (Debye) : 1.34742 N 1.484076 -2.297697 4.210031 H 2.158332 -1.663272 3.754224 H 0.929930 -1.719526 4.851280 C 0.661146 -2.891993 3.172706 H 0.345201 -2.226615 2.328077 H 1.184284 -3.761833 2.746186 H -0.263547 -3.278454 3.575434 Methylamine-30water-NPT-pos-1_05975 FINAL SINGLE POINT ENERGY -95.743681444986 Magnitude (Debye) : 1.27710 N 1.477923 -2.292777 4.207646 H 2.176056 -1.683803 3.750618 H 0.938291 -1.726129 4.861511 C 0.662294 -2.897598 3.173290 H 0.346138 -2.233395 2.320824 H 1.181277 -3.762435 2.756762 H -0.255292 -3.262420 3.587074 Methylamine-30water-NPT-pos-1_05976 FINAL SINGLE POINT ENERGY -95.743661895155 Magnitude (Debye) : 1.21859 N 1.472365 -2.287299 4.205281 H 2.189293 -1.707895 3.751094 H 0.944560 -1.732530 4.866049 C 0.663180 -2.903205 3.173225 H 0.352844 -2.241356 2.320480 H 1.179079 -3.760797 2.767830 H -0.252265 -3.249113 3.603483 Methylamine-30water-NPT-pos-1_05977 FINAL SINGLE POINT ENERGY -95.743741506790 Magnitude (Debye) : 1.17516 N 1.467586 -2.281565 4.202941 H 2.198596 -1.733729 3.755312 H 0.947236 -1.736452 4.865985 C 0.663695 -2.908543 3.172721 H 0.364784 -2.250235 2.326414 H 1.179053 -3.759960 2.778242 H -0.255141 -3.239234 3.624017 Methylamine-30water-NPT-pos-1_05978 FINAL SINGLE POINT ENERGY -95.743519733454 Magnitude (Debye) : 1.14660 N 1.463622 -2.275932 4.200663 H 2.206065 -1.758551 3.761914 H 0.945026 -1.735813 4.862669 C 0.663631 -2.913494 3.172164 H 0.380662 -2.258849 2.336580 H 1.182215 -3.762641 2.787106 H -0.262113 -3.232535 3.646700 Methylamine-30water-NPT-pos-1_05979 FINAL SINGLE POINT ENERGY -95.742894136945 Magnitude (Debye) : 1.12984 N 1.460357 -2.270722 4.198535 H 2.214582 -1.779395 3.769034 H 0.937485 -1.729381 4.856862 C 0.662800 -2.918124 3.172017 H 0.398644 -2.265357 2.347811 H 1.188655 -3.770129 2.794220 H -0.269925 -3.228254 3.668699 Methylamine-30water-NPT-pos-1_05980 FINAL SINGLE POINT ENERGY -95.742191161323 Magnitude (Debye) : 1.12089 N 1.457604 -2.266125 4.196674 H 2.226368 -1.794092 3.775155 H 0.925361 -1.717140 4.848193 C 0.661146 -2.922638 3.172685 H 0.416743 -2.267847 2.356586 H 1.197301 -3.781719 2.800189 H -0.275341 -3.225598 3.687131 Methylamine-30water-NPT-pos-1_05981 FINAL SINGLE POINT ENERGY -95.741752162018 Magnitude (Debye) : 1.11672 N 1.455218 -2.262156 4.195174 H 2.241529 -1.802072 3.779860 H 0.910426 -1.700116 4.835336 C 0.658781 -2.927265 3.174395 H 0.433313 -2.265258 2.360242 H 1.206222 -3.795125 2.806118 H -0.276254 -3.224045 3.699766 Methylamine-30water-NPT-pos-1_05982 FINAL SINGLE POINT ENERGY -95.741562198695 Magnitude (Debye) : 1.11627 N 1.453173 -2.258692 4.194084 H 2.257740 -1.804374 3.783892 H 0.894854 -1.679817 4.816749 C 0.655941 -2.932114 3.177127 H 0.447401 -2.258205 2.358118 H 1.213307 -3.807507 2.813110 H -0.272225 -3.223456 3.705478 Methylamine-30water-NPT-pos-1_05983 FINAL SINGLE POINT ENERGY -95.741419927956 Magnitude (Debye) : 1.12078 N 1.451542 -2.255568 4.193418 H 2.271404 -1.802881 3.788450 H 0.880541 -1.657625 4.791425 C 0.652949 -2.937105 3.180624 H 0.458744 -2.249047 2.351751 H 1.216909 -3.816506 2.821858 H -0.264609 -3.224078 3.704430 Methylamine-30water-NPT-pos-1_05984 FINAL SINGLE POINT ENERGY -95.741276662046 Magnitude (Debye) : 1.13373 N 1.450419 -2.252656 4.193185 H 2.279314 -1.799417 3.794347 H 0.868650 -1.634411 4.759298 C 0.650178 -2.941988 3.184485 H 0.467470 -2.241061 2.344000 H 1.216255 -3.820902 2.832454 H -0.256343 -3.226470 3.698015 Methylamine-30water-NPT-pos-1_05985 FINAL SINGLE POINT ENERGY -95.741315960464 Magnitude (Debye) : 1.15986 N 1.449847 -2.249909 4.193404 H 2.279849 -1.795173 3.801502 H 0.859454 -1.610404 4.721260 C 0.648000 -2.946420 3.188291 H 0.473793 -2.237320 2.337800 H 1.211616 -3.820900 2.844361 H -0.251256 -3.231320 3.688451 Methylamine-30water-NPT-pos-1_05986 FINAL SINGLE POINT ENERGY -95.741739593929 Magnitude (Debye) : 1.20331 N 1.449770 -2.247351 4.194107 H 2.273470 -1.790499 3.808814 H 0.852473 -1.585333 4.678884 C 0.646685 -2.950054 3.191728 H 0.477855 -2.239879 2.335253 H 1.204261 -3.818116 2.856515 H -0.252754 -3.239087 3.678010 Methylamine-30water-NPT-pos-1_05987 FINAL SINGLE POINT ENERGY -95.742471818919 Magnitude (Debye) : 1.26534 N 1.450009 -2.245049 4.195348 H 2.262593 -1.784973 3.814350 H 0.846855 -1.558803 4.633988 C 0.646287 -2.952632 3.194678 H 0.479687 -2.249391 2.337178 H 1.196170 -3.815215 2.867561 H -0.262225 -3.249582 3.668095 Methylamine-30water-NPT-pos-1_05988 FINAL SINGLE POINT ENERGY -95.743148271672 Magnitude (Debye) : 1.34273 N 1.450284 -2.243046 4.197188 H 2.250784 -1.777773 3.815814 H 0.841900 -1.530787 4.588209 C 0.646618 -2.954067 3.197235 H 0.479207 -2.265030 2.342947 H 1.189463 -3.815091 2.876227 H -0.278180 -3.261754 3.658809 Methylamine-30water-NPT-pos-1_05989 FINAL SINGLE POINT ENERGY -95.743445601583 Magnitude (Debye) : 1.42799 N 1.450287 -2.241289 4.199655 H 2.241292 -1.768397 3.811296 H 0.837455 -1.502018 4.542758 C 0.647350 -2.954510 3.199644 H 0.476251 -2.284626 2.350534 H 1.185631 -3.819704 2.881781 H -0.296863 -3.273943 3.649338 Methylamine-30water-NPT-pos-1_05990 FINAL SINGLE POINT ENERGY -95.743214714963 Magnitude (Debye) : 1.51138 N 1.449788 -2.239583 4.202699 H 2.235523 -1.757472 3.800070 H 0.833982 -1.474003 4.498508 C 0.648188 -2.954356 3.202183 H 0.470628 -2.305089 2.356874 H 1.184968 -3.829116 2.884335 H -0.313840 -3.284413 3.638762 Methylamine-30water-NPT-pos-1_05991 FINAL SINGLE POINT ENERGY -95.742540980484 Magnitude (Debye) : 1.58395 N 1.448708 -2.237607 4.206162 H 2.232543 -1.747018 3.782946 H 0.832254 -1.448615 4.456259 C 0.648975 -2.954154 3.205071 H 0.462275 -2.323224 2.358749 H 1.186582 -3.841419 2.884781 H -0.325466 -3.291846 3.626694 Methylamine-30water-NPT-pos-1_05992 FINAL SINGLE POINT ENERGY -95.741783265124 Magnitude (Debye) : 1.63968 N 1.447101 -2.235011 4.209801 H 2.230000 -1.739872 3.761929 H 0.832895 -1.427508 4.416972 C 0.649697 -2.954429 3.208367 H 0.451504 -2.336831 2.354150 H 1.188980 -3.853598 2.884404 H -0.329743 -3.295604 3.613539 Methylamine-30water-NPT-pos-1_05993 FINAL SINGLE POINT ENERGY -95.741222034224 Magnitude (Debye) : 1.67632 N 1.445087 -2.231520 4.213333 H 2.225590 -1.738686 3.739459 H 0.836009 -1.411591 4.381831 C 0.650425 -2.955511 3.211925 H 0.439222 -2.345492 2.343400 H 1.190773 -3.862692 2.884418 H -0.326645 -3.295805 3.600462 Methylamine-30water-NPT-pos-1_05994 FINAL SINGLE POINT ENERGY -95.740841520558 Magnitude (Debye) : 1.69524 N 1.442789 -2.227016 4.216483 H 2.218103 -1.745131 3.717709 H 0.841018 -1.400729 4.352148 C 0.651271 -2.957462 3.215408 H 0.426900 -2.350452 2.329144 H 1.191166 -3.866688 2.885653 H -0.318079 -3.293264 3.589211 Methylamine-30water-NPT-pos-1_05995 FINAL SINGLE POINT ENERGY -95.740483567594 Magnitude (Debye) : 1.70097 N 1.440301 -2.221553 4.219012 H 2.207832 -1.759531 3.698111 H 0.846725 -1.393708 4.329159 C 0.652361 -2.960107 3.218406 H 0.416238 -2.353739 2.315189 H 1.190176 -3.864982 2.888409 H -0.307486 -3.289320 3.581821 Methylamine-30water-NPT-pos-1_05996 FINAL SINGLE POINT ENERGY -95.740184518991 Magnitude (Debye) : 1.69970 N 1.437665 -2.215347 4.220751 H 2.196529 -1.780845 3.681148 H 0.851596 -1.388525 4.313818 C 0.653785 -2.963121 3.220571 H 0.408739 -2.357228 2.305118 H 1.188648 -3.858516 2.892451 H -0.298880 -3.285495 3.580177 Methylamine-30water-NPT-pos-1_05997 FINAL SINGLE POINT ENERGY -95.740190281101 Magnitude (Debye) : 1.69701 N 1.434853 -2.208714 4.221610 H 2.186982 -1.806940 3.666420 H 0.854252 -1.383006 4.306601 C 0.655516 -2.966123 3.221728 H 0.405382 -2.362095 2.301360 H 1.188094 -3.849583 2.897109 H -0.295334 -3.283000 3.585440 Methylamine-30water-NPT-pos-1_05998 FINAL SINGLE POINT ENERGY -95.740627041393 Magnitude (Debye) : 1.69540 N 1.431780 -2.201970 4.221571 H 2.182182 -1.835135 3.653068 H 0.854036 -1.375594 4.307345 C 0.657337 -2.968778 3.221924 H 0.406458 -2.368624 2.304769 H 1.190312 -3.841254 2.901517 H -0.297542 -3.282296 3.597528 Methylamine-30water-NPT-pos-1_05999 FINAL SINGLE POINT ENERGY -95.741276053882 Magnitude (Debye) : 1.69325 N 1.428346 -2.195336 4.220644 H 2.184131 -1.862922 3.640579 H 0.851399 -1.365974 4.315174 C 0.658882 -2.970895 3.221422 H 0.411526 -2.376188 2.314507 H 1.196769 -3.836348 2.904988 H -0.303487 -3.283052 3.615008 Methylamine-30water-NPT-pos-1_06000 FINAL SINGLE POINT ENERGY -95.741620494400 Magnitude (Debye) : 1.68574 N 1.424515 -2.188898 4.218826 H 2.192839 -1.888499 3.629548 H 0.847823 -1.355112 4.328559 C 0.659781 -2.972491 3.220638 H 0.419484 -2.383349 2.328110 H 1.207919 -3.836266 2.907403 H -0.309517 -3.284511 3.635515 Methylamine-30water-NPT-pos-1_06001 FINAL SINGLE POINT ENERGY -95.741303778531 Magnitude (Debye) : 1.66713 N 1.420360 -2.182650 4.216100 H 2.206243 -1.910809 3.621791 H 0.845284 -1.344687 4.345524 C 0.659826 -2.973805 3.220047 H 0.428749 -2.388124 2.341900 H 1.222842 -3.840350 2.909358 H -0.311941 -3.285958 3.656424 Methylamine-30water-NPT-pos-1_06002 FINAL SINGLE POINT ENERGY -95.740612249992 Magnitude (Debye) : 1.63326 N 1.416053 -2.176576 4.212464 H 2.221152 -1.929211 3.619626 H 0.845543 -1.336303 4.363959 C 0.659022 -2.975189 3.220076 H 0.437611 -2.388590 2.351927 H 1.239501 -3.846256 2.911923 H -0.308258 -3.287011 3.675453 Methylamine-30water-NPT-pos-1_06003 FINAL SINGLE POINT ENERGY -95.740248958348 Magnitude (Debye) : 1.58316 N 1.411805 -2.170711 4.207965 H 2.234522 -1.943158 3.624887 H 0.849607 -1.330851 4.381966 C 0.657552 -2.976934 3.220980 H 0.444690 -2.383802 2.355451 H 1.255453 -3.851027 2.916167 H -0.297768 -3.287725 3.691064 Methylamine-30water-NPT-pos-1_06004 FINAL SINGLE POINT ENERGY -95.740495800123 Magnitude (Debye) : 1.51917 N 1.407809 -2.165170 4.202720 H 2.244444 -1.952079 3.638230 H 0.857468 -1.328202 4.398123 C 0.655693 -2.979107 3.222740 H 0.449265 -2.374563 2.352176 H 1.268584 -3.852162 2.922754 H -0.281731 -3.288593 3.702673 Methylamine-30water-NPT-pos-1_06005 FINAL SINGLE POINT ENERGY -95.740940816451 Magnitude (Debye) : 1.44665 N 1.404191 -2.160130 4.196903 H 2.250655 -1.955421 3.658873 H 0.868132 -1.327232 4.411632 C 0.653769 -2.981498 3.225069 H 0.451248 -2.363379 2.344277 H 1.277614 -3.848310 2.931744 H -0.263187 -3.290477 3.710709 Methylamine-30water-NPT-pos-1_06006 FINAL SINGLE POINT ENERGY -95.741112214595 Magnitude (Debye) : 1.37336 N 1.400979 -2.155793 4.190737 H 2.254607 -1.952751 3.684729 H 0.879900 -1.326182 4.422296 C 0.652099 -2.983683 3.227524 H 0.450882 -2.353561 2.335192 H 1.282355 -3.839578 2.942566 H -0.246332 -3.294455 3.716429 Methylamine-30water-NPT-pos-1_06007 FINAL SINGLE POINT ENERGY -95.741147457645 Magnitude (Debye) : 1.30816 N 1.398099 -2.152325 4.184470 H 2.258964 -1.943892 3.712920 H 0.890866 -1.323319 4.430304 C 0.650929 -2.985155 3.229676 H 0.448419 -2.348131 2.328179 H 1.283747 -3.827539 2.954120 H -0.235264 -3.301471 3.721358 Methylamine-30water-NPT-pos-1_06008 FINAL SINGLE POINT ENERGY -95.741541530469 Magnitude (Debye) : 1.25857 N 1.395430 -2.149777 4.178349 H 2.266359 -1.929104 3.740636 H 0.899502 -1.317732 4.435879 C 0.650318 -2.985458 3.231250 H 0.443965 -2.349089 2.325375 H 1.283638 -3.814925 2.964978 H -0.232336 -3.311847 3.726439 Methylamine-30water-NPT-pos-1_06009 FINAL SINGLE POINT ENERGY -95.742402738961 Magnitude (Debye) : 1.22852 N 1.392901 -2.148041 4.172592 H 2.277743 -1.909319 3.766023 H 0.905044 -1.309839 4.438977 C 0.650105 -2.984324 3.232203 H 0.437429 -2.357105 2.327401 H 1.284223 -3.804893 2.973708 H -0.237042 -3.324933 3.731406 Methylamine-30water-NPT-pos-1_06010 FINAL SINGLE POINT ENERGY -95.743242300367 Magnitude (Debye) : 1.21708 N 1.390568 -2.146847 4.167371 H 2.291456 -1.886277 3.788468 H 0.907473 -1.301250 4.439227 C 0.649996 -2.981768 3.232693 H 0.428543 -2.371459 2.333289 H 1.287156 -3.799888 2.979282 H -0.246330 -3.339213 3.734936 Methylamine-30water-NPT-pos-1_06011 FINAL SINGLE POINT ENERGY -95.743556922806 Magnitude (Debye) : 1.21918 N 1.388599 -2.145841 4.162832 H 2.303941 -1.862330 3.808110 H 0.907161 -1.294064 4.436139 C 0.649745 -2.978122 3.232986 H 0.416902 -2.390193 2.340614 H 1.292735 -3.800569 2.981392 H -0.256058 -3.352827 3.735432 Methylamine-30water-NPT-pos-1_06012 FINAL SINGLE POINT ENERGY -95.743398874606 Magnitude (Debye) : 1.22781 N 1.387180 -2.144680 4.159101 H 2.311483 -1.839932 3.825108 H 0.904449 -1.290027 4.429429 C 0.649280 -2.973960 3.233355 H 0.402059 -2.410511 2.345985 H 1.299725 -3.805536 2.980454 H -0.262528 -3.364151 3.731824 Methylamine-30water-NPT-pos-1_06013 FINAL SINGLE POINT ENERGY -95.743291908840 Magnitude (Debye) : 1.23642 N 1.386424 -2.143123 4.156275 H 2.311757 -1.821063 3.839189 H 0.899361 -1.289930 4.419262 C 0.648701 -2.969929 3.233978 H 0.383752 -2.429554 2.346079 H 1.305983 -3.812042 2.977317 H -0.263450 -3.372166 3.724004 Methylamine-30water-NPT-pos-1_06014 FINAL SINGLE POINT ENERGY -95.743596401242 Magnitude (Debye) : 1.24065 N 1.386314 -2.141068 4.154412 H 2.304627 -1.806826 3.849551 H 0.891541 -1.293404 4.406315 C 0.648210 -2.966541 3.234835 H 0.362282 -2.445348 2.339121 H 1.309384 -3.817138 2.972865 H -0.258355 -3.376630 3.712915 Methylamine-30water-NPT-pos-1_06015 FINAL SINGLE POINT ENERGY -95.744004103235 Magnitude (Debye) : 1.23933 N 1.386682 -2.138563 4.153518 H 2.292254 -1.797243 3.854954 H 0.880387 -1.299112 4.391654 C 0.648012 -2.964041 3.235659 H 0.338825 -2.457364 2.325912 H 1.308553 -3.818599 2.967731 H -0.248621 -3.378094 3.700431 Methylamine-30water-NPT-pos-1_06016 FINAL SINGLE POINT ENERGY -95.744002457517 Magnitude (Debye) : 1.23530 N 1.387226 -2.135755 4.153563 H 2.278536 -1.791307 3.853939 H 0.865388 -1.305324 4.376466 C 0.648275 -2.962396 3.235992 H 0.315356 -2.466265 2.309560 H 1.303228 -3.815447 2.962171 H -0.237134 -3.377779 3.689047 Methylamine-30water-NPT-pos-1_06017 FINAL SINGLE POINT ENERGY -95.743660443376 Magnitude (Debye) : 1.23501 N 1.387585 -2.132814 4.154488 H 2.267731 -1.787403 3.845228 H 0.846594 -1.310658 4.361759 C 0.649084 -2.961380 3.235344 H 0.294165 -2.473134 2.294130 H 1.294335 -3.808146 2.956037 H -0.227464 -3.377227 3.681357 Methylamine-30water-NPT-pos-1_06018 FINAL SINGLE POINT ENERGY -95.743507625672 Magnitude (Debye) : 1.24622 N 1.387469 -2.129841 4.156198 H 2.262383 -1.784092 3.828317 H 0.824996 -1.314637 4.348147 C 0.650395 -2.960697 3.233369 H 0.277272 -2.478809 2.283246 H 1.283837 -3.798530 2.948840 H -0.222490 -3.377716 3.679322 Methylamine-30water-NPT-pos-1_06019 FINAL SINGLE POINT ENERGY -95.743699679413 Magnitude (Debye) : 1.27469 N 1.386776 -2.126820 4.158535 H 2.261770 -1.780819 3.804028 H 0.802512 -1.317713 4.335843 C 0.651987 -2.960093 3.229984 H 0.266017 -2.483568 2.279263 H 1.274315 -3.789378 2.939911 H -0.223033 -3.379654 3.683568 Methylamine-30water-NPT-pos-1_06020 FINAL SINGLE POINT ENERGY -95.743918610365 Magnitude (Debye) : 1.32139 N 1.385604 -2.123654 4.161273 H 2.262273 -1.777937 3.774534 H 0.781527 -1.320761 4.324823 C 0.653499 -2.959451 3.225381 H 0.260866 -2.487062 2.282911 H 1.268236 -3.783538 2.928684 H -0.227424 -3.382424 3.693147 Methylamine-30water-NPT-pos-1_06021 FINAL SINGLE POINT ENERGY -95.743921523124 Magnitude (Debye) : 1.38165 N 1.384155 -2.120260 4.164138 H 2.259363 -1.776108 3.742778 H 0.764215 -1.324446 4.315045 C 0.654574 -2.958841 3.219969 H 0.261369 -2.488336 2.293211 H 1.267072 -3.782758 2.915077 H -0.232362 -3.384811 3.705937 Methylamine-30water-NPT-pos-1_06022 FINAL SINGLE POINT ENERGY -95.743698325958 Magnitude (Debye) : 1.44686 N 1.382632 -2.116638 4.166850 H 2.249592 -1.775683 3.711655 H 0.751961 -1.328778 4.306580 C 0.655022 -2.958520 3.214265 H 0.266231 -2.485916 2.307571 H 1.270715 -3.786823 2.899743 H -0.234379 -3.385654 3.719381 Methylamine-30water-NPT-pos-1_06023 FINAL SINGLE POINT ENERGY -95.743336647970 Magnitude (Debye) : 1.50767 N 1.381175 -2.112897 4.169161 H 2.231679 -1.776393 3.683364 H 0.745067 -1.332984 4.299674 C 0.654883 -2.958858 3.208796 H 0.273561 -2.478036 2.322248 H 1.277608 -3.793631 2.883960 H -0.231014 -3.384320 3.731159 Methylamine-30water-NPT-pos-1_06024 FINAL SINGLE POINT ENERGY -95.743000815234 Magnitude (Debye) : 1.55709 N 1.379832 -2.109242 4.170876 H 2.206777 -1.777299 3.658980 H 0.742789 -1.335709 4.294702 C 0.654372 -2.960195 3.203996 H 0.281389 -2.463156 2.333442 H 1.285488 -3.800141 2.869222 H -0.221455 -3.380911 3.739634 Methylamine-30water-NPT-pos-1_06025 FINAL SINGLE POINT ENERGY -95.742743351289 Magnitude (Debye) : 1.59176 N 1.378553 -2.105927 4.171884 H 2.178178 -1.776908 3.638287 H 0.743695 -1.335479 4.292078 C 0.653768 -2.962680 3.200083 H 0.288384 -2.440791 2.338885 H 1.292246 -3.803485 2.856770 H -0.206729 -3.376270 3.744118 Methylamine-30water-NPT-pos-1_06026 FINAL SINGLE POINT ENERGY -95.742336452322 Magnitude (Debye) : 1.61170 N 1.377203 -2.103187 4.172161 H 2.150452 -1.773457 3.619989 H 0.746260 -1.331330 4.292131 C 0.653327 -2.966165 3.196988 H 0.294325 -2.412221 2.338986 H 1.296528 -3.801782 2.847291 H -0.189582 -3.371894 3.744962 Methylamine-30water-NPT-pos-1_06027 FINAL SINGLE POINT ENERGY -95.741570883774 Magnitude (Debye) : 1.61961 N 1.375629 -2.101170 4.171739 H 2.127924 -1.765436 3.602499 H 0.749450 -1.323366 4.294987 C 0.653235 -2.970204 3.194416 H 0.299926 -2.380463 2.336517 H 1.298048 -3.794544 2.840796 H -0.173939 -3.369677 3.743405 Methylamine-30water-NPT-pos-1_06028 FINAL SINGLE POINT ENERGY -95.740587975124 Magnitude (Debye) : 1.62019 N 1.373757 -2.099883 4.170642 H 2.112938 -1.752260 3.585138 H 0.752990 -1.312903 4.300502 C 0.653588 -2.974166 3.192016 H 0.306167 -2.349419 2.335111 H 1.297655 -3.782780 2.836633 H -0.163810 -3.371430 3.741004 Methylamine-30water-NPT-pos-1_06029 FINAL SINGLE POINT ENERGY -95.739686324013 Magnitude (Debye) : 1.61893 N 1.371668 -2.099186 4.168833 H 2.105012 -1.734693 3.568929 H 0.757174 -1.302103 4.308298 C 0.654329 -2.977404 3.189575 H 0.313690 -2.322803 2.337776 H 1.297175 -3.768790 2.833619 H -0.161753 -3.378203 3.738717 Methylamine-30water-NPT-pos-1_06030 FINAL SINGLE POINT ENERGY -95.739071417043 Magnitude (Debye) : 1.62024 N 1.369570 -2.098863 4.166237 H 2.101582 -1.714628 3.556215 H 0.762383 -1.293289 4.317886 C 0.655229 -2.979416 3.187116 H 0.322518 -2.303359 2.346055 H 1.298909 -3.755547 2.830331 H -0.167699 -3.389782 3.736152 Methylamine-30water-NPT-pos-1_06031 FINAL SINGLE POINT ENERGY -95.738906588883 Magnitude (Debye) : 1.62568 N 1.367715 -2.098705 4.162807 H 2.099577 -1.694399 3.549462 H 0.768632 -1.288279 4.328808 C 0.655954 -2.979952 3.184861 H 0.332021 -2.292423 2.359751 H 1.304771 -3.745639 2.825599 H -0.179022 -3.404748 3.731648 Methylamine-30water-NPT-pos-1_06032 FINAL SINGLE POINT ENERGY -95.739205552823 Magnitude (Debye) : 1.63325 N 1.366321 -2.098581 4.158568 H 2.096715 -1.676068 3.550183 H 0.775322 -1.287979 4.340772 C 0.656242 -2.979078 3.183105 H 0.340998 -2.289718 2.376928 H 1.315347 -3.740124 2.819020 H -0.191787 -3.421062 3.723132 Methylamine-30water-NPT-pos-1_06033 FINAL SINGLE POINT ENERGY -95.739677114427 Magnitude (Debye) : 1.63803 N 1.365529 -2.098469 4.153643 H 2.092157 -1.660944 3.558399 H 0.781257 -1.292292 4.353721 C 0.656032 -2.977145 3.182102 H 0.347819 -2.293356 2.394115 H 1.329475 -3.738070 2.811169 H -0.202223 -3.436761 3.709087 Methylamine-30water-NPT-pos-1_06034 FINAL SINGLE POINT ENERGY -95.740045635259 Magnitude (Debye) : 1.63391 N 1.365370 -2.098454 4.148242 H 2.086641 -1.649332 3.572584 H 0.784893 -1.300335 4.367846 C 0.655492 -2.974682 3.182000 H 0.350685 -2.300236 2.406880 H 1.344721 -3.737124 2.803309 H -0.207734 -3.450452 3.689129 Methylamine-30water-NPT-pos-1_06035 FINAL SINGLE POINT ENERGY -95.740456945686 Magnitude (Debye) : 1.61551 N 1.365758 -2.098691 4.142647 H 2.082231 -1.640504 3.589978 H 0.784775 -1.310933 4.383471 C 0.654933 -2.972195 3.182803 H 0.348098 -2.307075 2.411055 H 1.358368 -3.734636 2.796809 H -0.207395 -3.461564 3.664176 Methylamine-30water-NPT-pos-1_06036 FINAL SINGLE POINT ENERGY -95.741211339397 Magnitude (Debye) : 1.57963 N 1.366507 -2.099346 4.137173 H 2.081569 -1.633007 3.607304 H 0.780064 -1.323235 4.400839 C 0.654701 -2.969970 3.184294 H 0.339502 -2.311909 2.404441 H 1.368308 -3.728617 2.792642 H -0.202047 -3.470434 3.636323 Methylamine-30water-NPT-pos-1_06037 FINAL SINGLE POINT ENERGY -95.742140294425 Magnitude (Debye) : 1.52643 N 1.367391 -2.100511 4.132107 H 2.086597 -1.625391 3.621855 H 0.770929 -1.337126 4.419860 C 0.655078 -2.967966 3.186017 H 0.325702 -2.315052 2.387968 H 1.373564 -3.718259 2.791104 H -0.194055 -3.478211 3.608473 Methylamine-30water-NPT-pos-1_06038 FINAL SINGLE POINT ENERGY -95.742700869730 Magnitude (Debye) : 1.46054 N 1.368248 -2.102152 4.127649 H 2.097224 -1.617083 3.632474 H 0.758568 -1.353177 4.440009 C 0.656220 -2.965881 3.187372 H 0.308662 -2.318630 2.365273 H 1.374478 -3.704088 2.791730 H -0.186547 -3.486464 3.583742 Methylamine-30water-NPT-pos-1_06039 FINAL SINGLE POINT ENERGY -95.742605798946 Magnitude (Debye) : 1.39100 N 1.369037 -2.104118 4.123899 H 2.110964 -1.608752 3.639755 H 0.744840 -1.372174 4.460462 C 0.658108 -2.963332 3.187801 H 0.290822 -2.325176 2.341098 H 1.372644 -3.687877 2.793368 H -0.182146 -3.496477 3.564708 Methylamine-30water-NPT-pos-1_06040 FINAL SINGLE POINT ENERGY -95.742126602068 Magnitude (Debye) : 1.32887 N 1.369814 -2.106220 4.120882 H 2.123940 -1.601809 3.645302 H 0.731681 -1.394546 4.480389 C 0.660517 -2.960044 3.186939 H 0.274418 -2.336458 2.319755 H 1.370535 -3.672275 2.794409 H -0.181649 -3.508460 3.552788 Methylamine-30water-NPT-pos-1_06041 FINAL SINGLE POINT ENERGY -95.741806537833 Magnitude (Debye) : 1.28334 N 1.370666 -2.108320 4.118590 H 2.132453 -1.597525 3.650725 H 0.720578 -1.419971 4.499247 C 0.663059 -2.955957 3.184642 H 0.261070 -2.352972 2.304265 H 1.370759 -3.660080 2.793221 H -0.183581 -3.521262 3.548094 Methylamine-30water-NPT-pos-1_06042 FINAL SINGLE POINT ENERGY -95.742048112657 Magnitude (Debye) : 1.25842 N 1.371650 -2.110382 4.117002 H 2.134201 -1.596336 3.656942 H 0.712257 -1.447287 4.516957 C 0.665333 -2.951259 3.180934 H 0.251611 -2.373906 2.296020 H 1.375040 -3.653234 2.788737 H -0.184942 -3.532840 3.549776 Methylamine-30water-NPT-pos-1_06043 FINAL SINGLE POINT ENERGY -95.742696670858 Magnitude (Debye) : 1.25209 N 1.372756 -2.112493 4.116098 H 2.128857 -1.597520 3.663898 H 0.706642 -1.474735 4.533928 C 0.667107 -2.946353 3.175928 H 0.246018 -2.397286 2.294676 H 1.383420 -3.652015 2.780905 H -0.182523 -3.541106 3.556553 Methylamine-30water-NPT-pos-1_06044 FINAL SINGLE POINT ENERGY -95.743162913047 Magnitude (Debye) : 1.25788 N 1.373895 -2.114833 4.115865 H 2.118087 -1.599181 3.670583 H 0.703084 -1.500408 4.550887 C 0.668400 -2.941785 3.169808 H 0.243402 -2.420210 2.298177 H 1.394241 -3.654992 2.770689 H -0.173996 -3.544638 3.567140 Methylamine-30water-NPT-pos-1_06045 FINAL SINGLE POINT ENERGY -95.743136034773 Magnitude (Debye) : 1.26776 N 1.374909 -2.117629 4.116309 H 2.104966 -1.598597 3.675359 H 0.700809 -1.522782 4.568546 C 0.669468 -2.938121 3.162835 H 0.242114 -2.439233 2.303045 H 1.404943 -3.659750 2.759597 H -0.158489 -3.543041 3.580508 Methylamine-30water-NPT-pos-1_06046 FINAL SINGLE POINT ENERGY -95.743036282233 Magnitude (Debye) : 1.27493 N 1.375632 -2.121072 4.117438 H 2.092661 -1.593062 3.676661 H 0.699382 -1.541113 4.587228 C 0.670701 -2.935819 3.155333 H 0.240132 -2.451041 2.305277 H 1.413056 -3.663845 2.749076 H -0.136759 -3.537034 3.596009 Methylamine-30water-NPT-pos-1_06047 FINAL SINGLE POINT ENERGY -95.743471351582 Magnitude (Debye) : 1.27565 N 1.375991 -2.125223 4.119227 H 2.082723 -1.581071 3.673947 H 0.698925 -1.555543 4.606644 C 0.672498 -2.935107 3.147592 H 0.235836 -2.453421 2.301970 H 1.416923 -3.665492 2.740074 H -0.111043 -3.528310 3.613397 Methylamine-30water-NPT-pos-1_06048 FINAL SINGLE POINT ENERGY -95.744269277248 Magnitude (Debye) : 1.27013 N 1.376085 -2.129974 4.121572 H 2.074149 -1.563144 3.668261 H 0.699975 -1.566899 4.625942 C 0.675130 -2.935923 3.139760 H 0.228827 -2.446124 2.292925 H 1.416044 -3.663911 2.732829 H -0.084557 -3.519152 3.632688 Methylamine-30water-NPT-pos-1_06049 FINAL SINGLE POINT ENERGY -95.744674002431 Magnitude (Debye) : 1.26248 N 1.376151 -2.135080 4.124306 H 2.064113 -1.541540 3.661856 H 0.703085 -1.576328 4.644008 C 0.678648 -2.937941 3.131835 H 0.220142 -2.430981 2.280918 H 1.411157 -3.659439 2.726826 H -0.060629 -3.511790 3.653794 Methylamine-30water-NPT-pos-1_06050 FINAL SINGLE POINT ENERGY -95.744294602242 Magnitude (Debye) : 1.25943 N 1.376469 -2.140263 4.127230 H 2.049655 -1.519161 3.657187 H 0.708411 -1.584955 4.659833 C 0.682853 -2.940693 3.123796 H 0.211671 -2.411127 2.270333 H 1.404123 -3.653458 2.720884 H -0.041632 -3.507659 3.675984 Methylamine-30water-NPT-pos-1_06051 FINAL SINGLE POINT ENERGY -95.743390842037 Magnitude (Debye) : 1.26793 N 1.377275 -2.145295 4.130159 H 2.029031 -1.498446 3.656001 H 0.715463 -1.593664 4.672832 C 0.687346 -2.943713 3.115743 H 0.205324 -2.389941 2.265370 H 1.397531 -3.648072 2.713405 H -0.028297 -3.506953 3.697464 Methylamine-30water-NPT-pos-1_06052 FINAL SINGLE POINT ENERGY -95.742512589481 Magnitude (Debye) : 1.29232 N 1.378715 -2.150055 4.132934 H 2.002283 -1.480676 3.658855 H 0.723088 -1.603020 4.682998 C 0.691652 -2.946632 3.107928 H 0.202456 -2.370231 2.268855 H 1.393940 -3.645418 2.702829 H -0.019829 -3.508818 3.715509 Methylamine-30water-NPT-pos-1_06053 FINAL SINGLE POINT ENERGY -95.742028303226 Magnitude (Debye) : 1.33268 N 1.380838 -2.154542 4.135448 H 1.971162 -1.465691 3.665009 H 0.729662 -1.613346 4.690889 C 0.695389 -2.949250 3.100688 H 0.203609 -2.353786 2.281768 H 1.394876 -3.646686 2.688242 H -0.014650 -3.511985 3.727133 Methylamine-30water-NPT-pos-1_06054 FINAL SINGLE POINT ENERGY -95.741863061505 Magnitude (Debye) : 1.38486 N 1.383603 -2.158863 4.137660 H 1.938624 -1.451984 3.672660 H 0.733455 -1.624895 4.697402 C 0.698410 -2.951571 3.094343 H 0.208417 -2.341147 2.303159 H 1.400118 -3.651391 2.669840 H -0.011218 -3.515420 3.729917 Methylamine-30water-NPT-pos-1_06055 FINAL SINGLE POINT ENERGY -95.741694877972 Magnitude (Debye) : 1.44192 N 1.386916 -2.163177 4.139595 H 1.907914 -1.437337 3.679543 H 0.733103 -1.638086 4.703420 C 0.700845 -2.953783 3.089156 H 0.215602 -2.331505 2.330288 H 1.407815 -3.657470 2.648923 H -0.008574 -3.518718 3.722610 Methylamine-30water-NPT-pos-1_06056 FINAL SINGLE POINT ENERGY -95.741402681272 Magnitude (Debye) : 1.49616 N 1.390681 -2.167607 4.141326 H 1.881413 -1.420043 3.683867 H 0.728028 -1.653637 4.709463 C 0.703043 -2.956185 3.085323 H 0.223115 -2.322811 2.359035 H 1.415371 -3.662143 2.627392 H -0.006589 -3.522254 3.705417 Methylamine-30water-NPT-pos-1_06057 FINAL SINGLE POINT ENERGY -95.741169640600 Magnitude (Debye) : 1.54112 N 1.394838 -2.172157 4.142927 H 1.859784 -1.400152 3.685164 H 0.718620 -1.672497 4.715509 C 0.705456 -2.959061 3.082962 H 0.228641 -2.312366 2.384855 H 1.420462 -3.662929 2.607114 H -0.005981 -3.527129 3.679962 Methylamine-30water-NPT-pos-1_06058 FINAL SINGLE POINT ENERGY -95.741273389547 Magnitude (Debye) : 1.57292 N 1.399364 -2.176700 4.144447 H 1.842038 -1.379761 3.684412 H 0.706092 -1.695579 4.721082 C 0.708483 -2.962541 3.082058 H 0.230510 -2.298062 2.404286 H 1.421730 -3.658313 2.589418 H -0.008088 -3.534919 3.648919 Methylamine-30water-NPT-pos-1_06059 FINAL SINGLE POINT ENERGY -95.741720815603 Magnitude (Debye) : 1.59069 N 1.404223 -2.181059 4.145907 H 1.826400 -1.362059 3.683376 H 0.692100 -1.723424 4.725540 C 0.712326 -2.966490 3.082419 H 0.228594 -2.279748 2.416284 H 1.419088 -3.648030 2.574805 H -0.014289 -3.547124 3.615281 Methylamine-30water-NPT-pos-1_06060 FINAL SINGLE POINT ENERGY -95.742129268599 Magnitude (Debye) : 1.59675 N 1.409334 -2.185106 4.147315 H 1.811246 -1.349919 3.683740 H 0.678295 -1.755971 4.728429 C 0.716892 -2.970538 3.083738 H 0.224423 -2.259603 2.422330 H 1.413751 -3.633075 2.562838 H -0.025127 -3.564412 3.581460 Methylamine-30water-NPT-pos-1_06061 FINAL SINGLE POINT ENERGY -95.742043981536 Magnitude (Debye) : 1.59624 N 1.414561 -2.188832 4.148674 H 1.795659 -1.344839 3.686492 H 0.665977 -1.792501 4.729747 C 0.721807 -2.974218 3.085720 H 0.220376 -2.241131 2.425259 H 1.408009 -3.615487 2.552224 H -0.039558 -3.586026 3.548731 Methylamine-30water-NPT-pos-1_06062 FINAL SINGLE POINT ENERGY -95.741336723958 Magnitude (Debye) : 1.59573 N 1.419723 -2.192367 4.149992 H 1.779598 -1.346431 3.691666 H 0.655916 -1.831742 4.730049 C 0.726541 -2.977145 3.088155 H 0.218676 -2.227709 2.427883 H 1.404659 -3.597814 2.541193 H -0.054945 -3.609830 3.517372 Methylamine-30water-NPT-pos-1_06063 FINAL SINGLE POINT ENERGY -95.740274133387 Magnitude (Debye) : 1.60095 N 1.424623 -2.195976 4.151298 H 1.763804 -1.352404 3.698354 H 0.648349 -1.872077 4.730381 C 0.730592 -2.979120 3.090885 H 0.220740 -2.221552 2.432150 H 1.406060 -3.582251 2.528242 H -0.067864 -3.633022 3.487299 Methylamine-30water-NPT-pos-1_06064 FINAL SINGLE POINT ENERGY -95.739251621749 Magnitude (Debye) : 1.61456 N 1.429070 -2.200014 4.152661 H 1.749500 -1.359098 3.705037 H 0.643160 -1.911784 4.732046 C 0.733671 -2.980179 3.093726 H 0.226936 -2.223276 2.438822 H 1.413155 -3.569785 2.513010 H -0.075181 -3.653049 3.458665 Methylamine-30water-NPT-pos-1_06065 FINAL SINGLE POINT ENERGY -95.738471631782 Magnitude (Debye) : 1.63498 N 1.432916 -2.204836 4.154181 H 1.737839 -1.362751 3.710269 H 0.640137 -1.949287 4.736291 C 0.735802 -2.980584 3.096434 H 0.236563 -2.231811 2.447425 H 1.425078 -3.559919 2.496716 H -0.074852 -3.668284 3.432137 Methylamine-30water-NPT-pos-1_06066 FINAL SINGLE POINT ENERGY -95.737840921474 Magnitude (Debye) : 1.65659 N 1.436079 -2.210678 4.155957 H 1.729306 -1.361234 3.713566 H 0.639251 -1.983303 4.744007 C 0.737305 -2.980743 3.098755 H 0.247945 -2.244547 2.456336 H 1.439678 -3.551203 2.481763 H -0.066332 -3.678383 3.408906 Methylamine-30water-NPT-pos-1_06067 FINAL SINGLE POINT ENERGY -95.737187043910 Magnitude (Debye) : 1.67160 N 1.438551 -2.217564 4.158046 H 1.723415 -1.355184 3.715918 H 0.640790 -2.012883 4.755535 C 0.738699 -2.981084 3.100494 H 0.258728 -2.257794 2.463097 H 1.454511 -3.542099 2.470809 H -0.050676 -3.684362 3.390537 Methylamine-30water-NPT-pos-1_06068 FINAL SINGLE POINT ENERGY -95.736680974041 Magnitude (Debye) : 1.67294 N 1.440363 -2.225336 4.160465 H 1.719015 -1.347559 3.719419 H 0.645279 -2.037402 4.770642 C 0.740565 -2.981919 3.101534 H 0.266474 -2.267770 2.465171 H 1.467694 -3.531621 2.465885 H -0.030354 -3.688423 3.378734 Methylamine-30water-NPT-pos-1_06069 FINAL SINGLE POINT ENERGY -95.736886857569 Magnitude (Debye) : 1.65678 N 1.441554 -2.233744 4.163209 H 1.714900 -1.342027 3.726307 H 0.653259 -2.056552 4.788648 C 0.743387 -2.983320 3.101798 H 0.269539 -2.272032 2.461110 H 1.478375 -3.519611 2.467850 H -0.008672 -3.693414 3.375013 Methylamine-30water-NPT-pos-1_06070 FINAL SINGLE POINT ENERGY -95.738116980201 Magnitude (Debye) : 1.62397 N 1.442141 -2.242549 4.166272 H 1.710316 -1.341400 3.738102 H 0.665018 -2.070345 4.808637 C 0.747390 -2.985094 3.101210 H 0.267745 -2.270592 2.451505 H 1.486893 -3.506760 2.476182 H 0.011282 -3.701830 3.380280 Methylamine-30water-NPT-pos-1_06071 FINAL SINGLE POINT ENERGY -95.739934967838 Magnitude (Debye) : 1.58005 N 1.442123 -2.251575 4.169653 H 1.705188 -1.346719 3.755152 H 0.680389 -2.079129 4.829680 C 0.752451 -2.986896 3.099717 H 0.262330 -2.265820 2.438902 H 1.494696 -3.494482 2.489062 H 0.027865 -3.714628 3.394405 Methylamine-30water-NPT-pos-1_06072 FINAL SINGLE POINT ENERGY -95.741501366252 Magnitude (Debye) : 1.53367 N 1.441483 -2.260729 4.173348 H 1.700151 -1.356966 3.776557 H 0.698672 -2.083581 4.851019 C 0.758135 -2.988407 3.097368 H 0.255243 -2.261220 2.426709 H 1.503989 -3.484633 2.503776 H 0.041510 -3.730600 3.415999 Methylamine-30water-NPT-pos-1_06073 FINAL SINGLE POINT ENERGY -95.742353101597 Magnitude (Debye) : 1.49353 N 1.440202 -2.270002 4.177365 H 1.696437 -1.369313 3.800402 H 0.718697 -2.084680 4.872164 C 0.763862 -2.989467 3.094349 H 0.248371 -2.260070 2.417985 H 1.516972 -3.478989 2.517486 H 0.054242 -3.746880 3.442597 Methylamine-30water-NPT-pos-1_06074 FINAL SINGLE POINT ENERGY -95.742709955532 Magnitude (Debye) : 1.46514 N 1.438284 -2.279428 4.181716 H 1.695597 -1.380047 3.824318 H 0.738995 -2.083635 4.892852 C 0.769147 -2.990119 3.090937 H 0.243054 -2.264557 2.414680 H 1.534765 -3.478548 2.528221 H 0.068502 -3.760197 3.471182 Methylamine-30water-NPT-pos-1_06075 FINAL SINGLE POINT ENERGY -95.742980937590 Magnitude (Debye) : 1.44879 N 1.435775 -2.289000 4.186416 H 1.699002 -1.386229 3.846306 H 0.758040 -2.081759 4.912897 C 0.773772 -2.990601 3.087427 H 0.239842 -2.275416 2.417334 H 1.556571 -3.483007 2.535551 H 0.086107 -3.768049 3.498801 Methylamine-30water-NPT-pos-1_06076 FINAL SINGLE POINT ENERGY -95.743082362839 Magnitude (Debye) : 1.43996 N 1.432788 -2.298572 4.191454 H 1.707308 -1.387387 3.865445 H 0.774485 -2.080318 4.931983 C 0.777841 -2.991289 3.084098 H 0.238386 -2.291844 2.425036 H 1.579769 -3.490826 2.540447 H 0.107684 -3.769376 3.523052 Methylamine-30water-NPT-pos-1_06077 FINAL SINGLE POINT ENERGY -95.742574938152 Magnitude (Debye) : 1.43153 N 1.429501 -2.307833 4.196799 H 1.720224 -1.385928 3.882001 H 0.787321 -2.080408 4.949522 C 0.781706 -2.992611 3.081221 H 0.237436 -2.311615 2.435575 H 1.600911 -3.499850 2.544500 H 0.132511 -3.764777 3.542415 Methylamine-30water-NPT-pos-1_06078 FINAL SINGLE POINT ENERGY -95.741420337309 Magnitude (Debye) : 1.41674 N 1.426120 -2.316404 4.202408 H 1.736767 -1.385873 3.896906 H 0.795918 -2.082868 4.964675 C 0.785850 -2.994933 3.079061 H 0.235082 -2.331538 2.445888 H 1.616920 -3.508022 2.549080 H 0.158611 -3.756450 3.556423 Methylamine-30water-NPT-pos-1_06079 FINAL SINGLE POINT ENERGY -95.740277761301 Magnitude (Debye) : 1.39137 N 1.422843 -2.323957 4.208243 H 1.755764 -1.391004 3.911120 H 0.799952 -2.088227 4.976541 C 0.790735 -2.998449 3.077827 H 0.229424 -2.348433 2.452997 H 1.625936 -3.513894 2.554832 H 0.183054 -3.747855 3.565653 Methylamine-30water-NPT-pos-1_06080 FINAL SINGLE POINT ENERGY -95.739936826236 Magnitude (Debye) : 1.35428 N 1.419820 -2.330306 4.214251 H 1.776284 -1.403524 3.925219 H 0.799291 -2.096675 4.984416 C 0.796641 -3.003094 3.077601 H 0.219602 -2.360433 2.455254 H 1.627717 -3.516880 2.561481 H 0.202576 -3.742959 3.571408 Methylamine-30water-NPT-pos-1_06081 FINAL SINGLE POINT ENERGY -95.740502964627 Magnitude (Debye) : 1.30710 N 1.417127 -2.335441 4.220353 H 1.797902 -1.423473 3.939251 H 0.793901 -2.108026 4.987991 C 0.803525 -3.008559 3.078333 H 0.206543 -2.367805 2.453131 H 1.623720 -3.517352 2.567850 H 0.214538 -3.745016 3.575001 Methylamine-30water-NPT-pos-1_06082 FINAL SINGLE POINT ENERGY -95.741341576861 Magnitude (Debye) : 1.25410 N 1.414755 -2.339528 4.226442 H 1.820821 -1.448739 3.952759 H 0.783821 -2.121727 4.987404 C 0.810983 -3.014434 3.079936 H 0.192745 -2.372590 2.448890 H 1.616869 -3.516569 2.572060 H 0.217952 -3.755281 3.576899 Methylamine-30water-NPT-pos-1_06083 FINAL SINGLE POINT ENERGY -95.741871597278 Magnitude (Debye) : 1.20151 N 1.412605 -2.342867 4.232406 H 1.845802 -1.475667 3.964978 H 0.769235 -2.136895 4.983130 C 0.818359 -3.020388 3.082392 H 0.181268 -2.377418 2.445432 H 1.610845 -3.516323 2.571999 H 0.213934 -3.772501 3.576352 Methylamine-30water-NPT-pos-1_06084 FINAL SINGLE POINT ENERGY -95.742180347590 Magnitude (Debye) : 1.15604 N 1.410525 -2.345817 4.238144 H 1.873742 -1.500354 3.975201 H 0.750584 -2.152398 4.975767 C 0.824978 -3.026288 3.085752 H 0.174704 -2.384412 2.445205 H 1.608809 -3.518203 2.566137 H 0.205222 -3.793610 3.571863 Methylamine-30water-NPT-pos-1_06085 FINAL SINGLE POINT ENERGY -95.742609291925 Magnitude (Debye) : 1.12295 N 1.408372 -2.348660 4.243578 H 1.904828 -1.520363 3.983246 H 0.728675 -2.166948 4.965807 C 0.830395 -3.032226 3.090044 H 0.174549 -2.394587 2.449588 H 1.612014 -3.522737 2.554435 H 0.195153 -3.815055 3.562061 Methylamine-30water-NPT-pos-1_06086 FINAL SINGLE POINT ENERGY -95.742970744247 Magnitude (Debye) : 1.10437 N 1.406070 -2.351515 4.248638 H 1.937774 -1.535827 3.989718 H 0.704690 -2.179185 4.953530 C 0.834524 -3.038475 3.095191 H 0.180961 -2.407656 2.458654 H 1.619294 -3.529040 2.538734 H 0.186715 -3.833918 3.546373 Methylamine-30water-NPT-pos-1_06087 FINAL SINGLE POINT ENERGY -95.742771342680 Magnitude (Debye) : 1.09855 N 1.403623 -2.354347 4.253266 H 1.969849 -1.548998 3.995783 H 0.680055 -2.187780 4.939032 C 0.837606 -3.045389 3.101012 H 0.192752 -2.422071 2.471178 H 1.627889 -3.535299 2.522214 H 0.181951 -3.848534 3.525280 Methylamine-30water-NPT-pos-1_06088 FINAL SINGLE POINT ENERGY -95.741941566126 Magnitude (Debye) : 1.10074 N 1.401070 -2.357065 4.257428 H 1.997794 -1.562702 4.002606 H 0.656217 -2.191529 4.922378 C 0.840088 -3.053284 3.107281 H 0.207628 -2.435275 2.484868 H 1.634881 -3.539648 2.508328 H 0.181667 -3.858727 3.500273 Methylamine-30water-NPT-pos-1_06089 FINAL SINGLE POINT ENERGY -95.740970675197 Magnitude (Debye) : 1.10535 N 1.398418 -2.359609 4.261127 H 2.018952 -1.578892 4.010853 H 0.634384 -2.189432 4.903749 C 0.842480 -3.062331 3.113767 H 0.222781 -2.444304 2.496938 H 1.638301 -3.540837 2.499832 H 0.185342 -3.865782 3.473633 Methylamine-30water-NPT-pos-1_06090 FINAL SINGLE POINT ENERGY -95.740411605032 Magnitude (Debye) : 1.10838 N 1.395608 -2.361994 4.264394 H 2.032055 -1.597907 4.020446 H 0.615345 -2.180749 4.883535 C 0.845214 -3.072468 3.120231 H 0.235881 -2.446800 2.505111 H 1.637667 -3.538504 2.498205 H 0.191276 -3.872160 3.448065 Methylamine-30water-NPT-pos-1_06091 FINAL SINGLE POINT ENERGY -95.740318407788 Magnitude (Debye) : 1.10899 N 1.392487 -2.364316 4.267283 H 2.037585 -1.618340 4.030539 H 0.599394 -2.165024 4.862309 C 0.848516 -3.083367 3.126408 H 0.246048 -2.442112 2.508642 H 1.634100 -3.533212 2.503402 H 0.197074 -3.880798 3.426199 Methylamine-30water-NPT-pos-1_06092 FINAL SINGLE POINT ENERGY -95.740269907565 Magnitude (Debye) : 1.11022 N 1.388826 -2.366737 4.269874 H 2.037693 -1.637378 4.039677 H 0.586390 -2.142119 4.840731 C 0.852320 -3.094505 3.132047 H 0.254101 -2.431753 2.508670 H 1.630205 -3.526349 2.513871 H 0.200546 -3.893982 3.410023 Methylamine-30water-NPT-pos-1_06093 FINAL SINGLE POINT ENERGY -95.740045029595 Magnitude (Debye) : 1.11829 N 1.384369 -2.369429 4.272275 H 2.035497 -1.651721 4.046148 H 0.575949 -2.112249 4.819370 C 0.856283 -3.105347 3.136992 H 0.261885 -2.418853 2.507556 H 1.629594 -3.519891 2.526941 H 0.200728 -3.912214 3.400477 Methylamine-30water-NPT-pos-1_06094 FINAL SINGLE POINT ENERGY -95.739927561344 Magnitude (Debye) : 1.14011 N 1.378921 -2.372480 4.274617 H 2.033718 -1.659061 4.048484 H 0.567703 -2.076052 4.798546 C 0.859911 -3.115524 3.141216 H 0.271272 -2.407039 2.507784 H 1.635851 -3.515870 2.539711 H 0.198359 -3.933826 3.397400 Methylamine-30water-NPT-pos-1_06095 FINAL SINGLE POINT ENERGY -95.740231289382 Magnitude (Debye) : 1.17977 N 1.372440 -2.375801 4.277021 H 2.033274 -1.659456 4.045945 H 0.561546 -2.034664 4.778231 C 0.862779 -3.124914 3.144761 H 0.283459 -2.399439 2.511084 H 1.651005 -3.515622 2.550343 H 0.195450 -3.955687 3.399848 Methylamine-30water-NPT-pos-1_06096 FINAL SINGLE POINT ENERGY -95.740692565710 Magnitude (Debye) : 1.23610 N 1.365056 -2.379102 4.279575 H 2.032981 -1.655502 4.038649 H 0.557724 -1.989757 4.758066 C 0.864721 -3.133622 3.147642 H 0.298667 -2.398063 2.517982 H 1.674321 -3.519220 2.558995 H 0.194342 -3.974462 3.406514 Methylamine-30water-NPT-pos-1_06097 FINAL SINGLE POINT ENERGY -95.740844171111 Magnitude (Debye) : 1.30300 N 1.356999 -2.381987 4.282337 H 2.030591 -1.651114 4.027290 H 0.556698 -1.943481 4.737519 C 0.865897 -3.141895 3.149839 H 0.316104 -2.403512 2.527671 H 1.702442 -3.525589 2.567605 H 0.196849 -3.987662 3.416083 Methylamine-30water-NPT-pos-1_06098 FINAL SINGLE POINT ENERGY -95.740553523566 Magnitude (Debye) : 1.37200 N 1.348519 -2.384077 4.285330 H 2.024198 -1.649939 4.012730 H 0.558805 -1.898260 4.716151 C 0.866704 -3.150021 3.151364 H 0.334058 -2.414905 2.538088 H 1.730798 -3.533175 2.578723 H 0.203749 -3.994225 3.427466 Methylamine-30water-NPT-pos-1_06099 FINAL SINGLE POINT ENERGY -95.740066248061 Magnitude (Debye) : 1.43529 N 1.339829 -2.385099 4.288547 H 2.013137 -1.654304 3.995689 H 0.563878 -1.856427 4.693850 C 0.867651 -3.158240 3.152326 H 0.350167 -2.430089 2.546221 H 1.755183 -3.540610 2.594356 H 0.214599 -3.994703 3.439934 Methylamine-30water-NPT-pos-1_06100 FINAL SINGLE POINT ENERGY -95.739699717272 Magnitude (Debye) : 1.48748 N 1.331092 -2.384932 4.291935 H 1.998273 -1.664788 3.976587 H 0.570979 -1.819815 4.670952 C 0.869220 -3.166673 3.152922 H 0.361969 -2.446314 2.548787 H 1.772792 -3.547090 2.615357 H 0.227796 -3.991154 3.453185 Methylamine-30water-NPT-pos-1_06101 FINAL SINGLE POINT ENERGY -95.739607751387 Magnitude (Debye) : 1.52595 N 1.322416 -2.383619 4.295401 H 1.981862 -1.680269 3.955498 H 0.578395 -1.789447 4.648222 C 0.871747 -3.175256 3.153379 H 0.367751 -2.461419 2.543306 H 1.782699 -3.552510 2.641278 H 0.240896 -3.986688 3.467300 Methylamine-30water-NPT-pos-1_06102 FINAL SINGLE POINT ENERGY -95.739654590147 Magnitude (Debye) : 1.55042 N 1.313873 -2.381340 4.298827 H 1.967010 -1.698397 3.932247 H 0.583893 -1.765435 4.626697 C 0.875294 -3.183725 3.153895 H 0.367321 -2.475015 2.529158 H 1.786004 -3.557490 2.670475 H 0.251266 -3.984591 3.482531 Methylamine-30water-NPT-pos-1_06103 FINAL SINGLE POINT ENERGY -95.739573135446 Magnitude (Debye) : 1.56270 N 1.305524 -2.378343 4.302089 H 1.956707 -1.716512 3.906767 H 0.585233 -1.747157 4.607400 C 0.879581 -3.191714 3.154631 H 0.362165 -2.488750 2.507908 H 1.785687 -3.563315 2.700395 H 0.257011 -3.987115 3.498887 Methylamine-30water-NPT-pos-1_06104 FINAL SINGLE POINT ENERGY -95.739278309232 Magnitude (Debye) : 1.56641 N 1.297464 -2.374839 4.305039 H 1.952620 -1.732750 3.879668 H 0.580843 -1.733705 4.591025 C 0.884033 -3.198916 3.155749 H 0.354838 -2.505400 2.482617 H 1.785917 -3.571688 2.728115 H 0.257741 -3.994557 3.515740 Methylamine-30water-NPT-pos-1_06105 FINAL SINGLE POINT ENERGY -95.738968663814 Magnitude (Debye) : 1.56597 N 1.289832 -2.370918 4.307490 H 1.954335 -1.746658 3.852694 H 0.570354 -1.724420 4.577711 C 0.887970 -3.205223 3.157422 H 0.348072 -2.527568 2.456723 H 1.790550 -3.584152 2.751194 H 0.254640 -4.005271 3.531763 Methylamine-30water-NPT-pos-1_06106 FINAL SINGLE POINT ENERGY -95.738891803673 Magnitude (Debye) : 1.56493 N 1.282782 -2.366551 4.309217 H 1.959619 -1.758856 3.828568 H 0.554737 -1.719185 4.567045 C 0.890879 -3.210761 3.159776 H 0.344081 -2.556786 2.433111 H 1.801191 -3.601312 2.768554 H 0.249816 -4.016602 3.545312 Methylamine-30water-NPT-pos-1_06107 FINAL SINGLE POINT ENERGY -95.739078524719 Magnitude (Debye) : 1.56468 N 1.276437 -2.361668 4.309993 H 1.965511 -1.770127 3.810232 H 0.535933 -1.718323 4.558295 C 0.892595 -3.215852 3.162847 H 0.344193 -2.593148 2.413570 H 1.816201 -3.622361 2.780790 H 0.245427 -4.026016 3.554982 Methylamine-30water-NPT-pos-1_06108 FINAL SINGLE POINT ENERGY -95.739459967693 Magnitude (Debye) : 1.56414 N 1.270851 -2.356245 4.309633 H 1.969477 -1.780644 3.799974 H 0.516169 -1.722195 4.550725 C 0.893299 -3.220924 3.166598 H 0.348699 -2.635321 2.398548 H 1.831575 -3.645363 2.789648 H 0.243025 -4.031884 3.560041 Methylamine-30water-NPT-pos-1_06109 FINAL SINGLE POINT ENERGY -95.739981452462 Magnitude (Debye) : 1.56019 N 1.266004 -2.350357 4.308030 H 1.970159 -1.789639 3.798817 H 0.497273 -1.730777 4.543843 C 0.893383 -3.226401 3.170976 H 0.356877 -2.680765 2.387111 H 1.842888 -3.668027 2.797149 H 0.243226 -4.033827 3.560642 Methylamine-30water-NPT-pos-1_06110 FINAL SINGLE POINT ENERGY -95.740573653621 Magnitude (Debye) : 1.54881 N 1.261811 -2.344204 4.305169 H 1.967700 -1.795412 3.806291 H 0.480236 -1.743415 4.537529 C 0.893305 -3.232605 3.175950 H 0.367208 -2.726181 2.377181 H 1.846905 -3.688441 2.804959 H 0.245597 -4.032761 3.557852 Methylamine-30water-NPT-pos-1_06111 FINAL SINGLE POINT ENERGY -95.741184041226 Magnitude (Debye) : 1.52631 N 1.258132 -2.338096 4.301144 H 1.963668 -1.795584 3.820572 H 0.465102 -1.758851 4.532026 C 0.893491 -3.239695 3.181496 H 0.377876 -2.768198 2.366232 H 1.842366 -3.705509 2.814100 H 0.248753 -4.030686 3.553515 Methylamine-30water-NPT-pos-1_06112 FINAL SINGLE POINT ENERGY -95.741895894364 Magnitude (Debye) : 1.49074 N 1.254807 -2.332408 4.296134 H 1.960448 -1.787661 3.839041 H 0.451193 -1.775479 4.527838 C 0.894225 -3.247638 3.187562 H 0.387480 -2.804204 2.352419 H 1.830197 -3.719151 2.824867 H 0.250698 -4.030147 3.549906 Methylamine-30water-NPT-pos-1_06113 FINAL SINGLE POINT ENERGY -95.742797797087 Magnitude (Debye) : 1.44308 N 1.251708 -2.327482 4.290358 H 1.959957 -1.769997 3.859250 H 0.437609 -1.791761 4.525525 C 0.895558 -3.256232 3.194019 H 0.395610 -2.832929 2.335661 H 1.813374 -3.730344 2.836841 H 0.249490 -4.033320 3.549181 Methylamine-30water-NPT-pos-1_06114 FINAL SINGLE POINT ENERGY -95.743631949707 Magnitude (Debye) : 1.38781 N 1.248804 -2.323509 4.284000 H 1.962186 -1.742841 3.879847 H 0.423842 -1.806638 4.525462 C 0.897265 -3.265189 3.200672 H 0.402879 -2.854469 2.317870 H 1.796432 -3.740984 2.848997 H 0.244075 -4.040986 3.552776 Methylamine-30water-NPT-pos-1_06115 FINAL SINGLE POINT ENERGY -95.743998133765 Magnitude (Debye) : 1.33213 N 1.246158 -2.320469 4.277194 H 1.964734 -1.708745 3.900717 H 0.410204 -1.819766 4.527660 C 0.898923 -3.274245 3.207309 H 0.410421 -2.869820 2.302157 H 1.784347 -3.753392 2.860052 H 0.234826 -4.052003 3.561050 Methylamine-30water-NPT-pos-1_06116 FINAL SINGLE POINT ENERGY -95.743918695743 Magnitude (Debye) : 1.28372 N 1.243865 -2.318173 4.270055 H 1.963863 -1.671833 3.922238 H 0.397792 -1.831472 4.531750 C 0.900107 -3.283248 3.213731 H 0.419295 -2.880323 2.291618 H 1.780756 -3.769414 2.869107 H 0.223408 -4.063720 3.573399 Methylamine-30water-NPT-pos-1_06117 FINAL SINGLE POINT ENERGY -95.743757072523 Magnitude (Debye) : 1.24820 N 1.241975 -2.316366 4.262730 H 1.956192 -1.636455 3.944410 H 0.387993 -1.842469 4.537120 C 0.900606 -3.292191 3.219750 H 0.430096 -2.887253 2.288377 H 1.786289 -3.789456 2.876268 H 0.212069 -4.073016 3.588660 Methylamine-30water-NPT-pos-1_06118 FINAL SINGLE POINT ENERGY -95.743680127738 Magnitude (Debye) : 1.22747 N 1.240459 -2.314826 4.255394 H 1.939917 -1.606008 3.966429 H 0.381837 -1.853515 4.543146 C 0.900519 -3.301177 3.225186 H 0.442805 -2.891607 2.293080 H 1.798323 -3.812232 2.882729 H 0.202860 -4.077311 3.605569 Methylamine-30water-NPT-pos-1_06119 FINAL SINGLE POINT ENERGY -95.743552915032 Magnitude (Debye) : 1.21966 N 1.239213 -2.313432 4.248242 H 1.915318 -1.582206 3.986689 H 0.379480 -1.865149 4.549411 C 0.900186 -3.310333 3.229921 H 0.456784 -2.893984 2.304736 H 1.812393 -3.835430 2.890198 H 0.197069 -4.075194 3.623081 Methylamine-30water-NPT-pos-1_06120 FINAL SINGLE POINT ENERGY -95.743092489239 Magnitude (Debye) : 1.22018 N 1.238086 -2.312205 4.241477 H 1.884731 -1.564722 4.003004 H 0.380011 -1.877598 4.555855 C 0.900050 -3.319732 3.233942 H 0.470867 -2.894567 2.320857 H 1.824043 -3.856715 2.900185 H 0.194931 -4.066663 3.640572 Methylamine-30water-NPT-pos-1_06121 FINAL SINGLE POINT ENERGY -95.742171738302 Magnitude (Debye) : 1.22371 N 1.236909 -2.311313 4.235313 H 1.852053 -1.551279 4.012927 H 0.381635 -1.890832 4.562790 C 0.900552 -3.329352 3.237357 H 0.483566 -2.893209 2.337932 H 1.830084 -3.874438 2.913560 H 0.195573 -4.053069 3.657934 Methylamine-30water-NPT-pos-1_06122 FINAL SINGLE POINT ENERGY -95.741161470663 Magnitude (Debye) : 1.22596 N 1.235539 -2.311007 4.229961 H 1.821615 -1.538482 4.014191 H 0.382236 -1.904741 4.570740 C 0.902037 -3.339056 3.240344 H 0.493458 -2.889726 2.352326 H 1.829133 -3.887948 2.930411 H 0.197186 -4.036791 3.675522 Methylamine-30water-NPT-pos-1_06123 FINAL SINGLE POINT ENERGY -95.740655140493 Magnitude (Debye) : 1.22502 N 1.233920 -2.311476 4.225605 H 1.796456 -1.523629 4.005252 H 0.380170 -1.919326 4.580123 C 0.904669 -3.348590 3.243064 H 0.499662 -2.884360 2.361445 H 1.821757 -3.897686 2.950063 H 0.197516 -4.020586 3.693909 Methylamine-30water-NPT-pos-1_06124 FINAL SINGLE POINT ENERGY -95.740623479081 Magnitude (Debye) : 1.22202 N 1.232126 -2.312699 4.222367 H 1.776917 -1.506619 3.985775 H 0.374959 -1.934803 4.590927 C 0.908332 -3.357601 3.245604 H 0.502194 -2.878187 2.364618 H 1.810403 -3.905161 2.971168 H 0.194652 -4.006733 3.713411 Methylamine-30water-NPT-pos-1_06125 FINAL SINGLE POINT ENERGY -95.740426990914 Magnitude (Debye) : 1.22095 N 1.230327 -2.314417 4.220286 H 1.760741 -1.490267 3.956775 H 0.367464 -1.951523 4.602576 C 0.912601 -3.365693 3.248003 H 0.501958 -2.873116 2.363097 H 1.799006 -3.912754 2.991938 H 0.187849 -3.996305 3.733591 Methylamine-30water-NPT-pos-1_06126 FINAL SINGLE POINT ENERGY -95.739902585100 Magnitude (Debye) : 1.22719 N 1.228711 -2.316264 4.219315 H 1.744531 -1.478696 3.920304 H 0.359429 -1.969747 4.614094 C 0.916842 -3.372530 3.250303 H 0.500390 -2.871415 2.359222 H 1.791911 -3.923128 3.010560 H 0.177881 -3.989037 3.753058 Methylamine-30water-NPT-pos-1_06127 FINAL SINGLE POINT ENERGY -95.739659801054 Magnitude (Debye) : 1.24539 N 1.227420 -2.317924 4.219322 H 1.725284 -1.475332 3.878916 H 0.352685 -1.989401 4.624448 C 0.920428 -3.377925 3.252563 H 0.498996 -2.875054 2.355364 H 1.792066 -3.938114 3.025770 H 0.166666 -3.983829 3.769780 Methylamine-30water-NPT-pos-1_06128 FINAL SINGLE POINT ENERGY -95.740125499576 Magnitude (Debye) : 1.27793 N 1.226540 -2.319220 4.220103 H 1.701212 -1.481685 3.835126 H 0.348450 -2.009974 4.632908 C 0.922988 -3.381921 3.254845 H 0.498984 -2.885209 2.353146 H 1.799396 -3.957634 3.037277 H 0.156466 -3.979501 3.781695 Methylamine-30water-NPT-pos-1_06129 FINAL SINGLE POINT ENERGY -95.740942452557 Magnitude (Debye) : 1.32425 N 1.226115 -2.320155 4.221418 H 1.671957 -1.496961 3.790978 H 0.346951 -2.030552 4.639279 C 0.924491 -3.384793 3.257206 H 0.501051 -2.902014 2.353067 H 1.810777 -3.979562 3.045701 H 0.149122 -3.975356 3.787302 Methylamine-30water-NPT-pos-1_06130 FINAL SINGLE POINT ENERGY -95.741426732157 Magnitude (Debye) : 1.38092 N 1.226162 -2.320890 4.223035 H 1.638432 -1.518226 3.747733 H 0.347430 -2.049983 4.643921 C 0.925166 -3.386962 3.259725 H 0.505301 -2.924546 2.354411 H 1.821679 -4.000705 3.052115 H 0.145557 -3.971442 3.786030 Methylamine-30water-NPT-pos-1_06131 FINAL SINGLE POINT ENERGY -95.741278736202 Magnitude (Debye) : 1.44230 N 1.226682 -2.321691 4.224774 H 1.602355 -1.541102 3.705793 H 0.348506 -2.067113 4.647593 C 0.925366 -3.388891 3.262513 H 0.511283 -2.951006 2.355434 H 1.828049 -4.018051 3.057590 H 0.145569 -3.968579 3.778374 Methylamine-30water-NPT-pos-1_06132 FINAL SINGLE POINT ENERGY -95.740776003798 Magnitude (Debye) : 1.50172 N 1.227663 -2.322821 4.226504 H 1.565522 -1.561064 3.665112 H 0.348796 -2.081029 4.651124 C 0.925454 -3.390987 3.265688 H 0.518204 -2.979097 2.353865 H 1.827436 -4.029585 3.062948 H 0.147870 -3.968206 3.765805 Methylamine-30water-NPT-pos-1_06133 FINAL SINGLE POINT ENERGY -95.740362466848 Magnitude (Debye) : 1.55304 N 1.229081 -2.324418 4.228102 H 1.529080 -1.575020 3.626127 H 0.347577 -2.091242 4.655061 C 0.925704 -3.393529 3.269313 H 0.525294 -3.006556 2.347773 H 1.819409 -4.034643 3.068663 H 0.150408 -3.972035 3.750448 Methylamine-30water-NPT-pos-1_06134 FINAL SINGLE POINT ENERGY -95.740075277796 Magnitude (Debye) : 1.59221 N 1.230884 -2.326427 4.229399 H 1.493284 -1.582277 3.590564 H 0.345157 -2.097744 4.659467 C 0.926215 -3.396639 3.273346 H 0.532188 -3.031673 2.336543 H 1.805600 -4.034013 3.074840 H 0.151033 -3.981496 3.734529 Methylamine-30water-NPT-pos-1_06135 FINAL SINGLE POINT ENERGY -95.739571896968 Magnitude (Debye) : 1.61848 N 1.232971 -2.328635 4.230178 H 1.457942 -1.584160 3.561308 H 0.342744 -2.100961 4.663991 C 0.926832 -3.400294 3.277637 H 0.539082 -3.053524 2.321402 H 1.789516 -4.029865 3.081210 H 0.148374 -3.997074 3.719744 Methylamine-30water-NPT-pos-1_06136 FINAL SINGLE POINT ENERGY -95.738730430763 Magnitude (Debye) : 1.63455 N 1.235177 -2.330773 4.230212 H 1.423034 -1.582779 3.541346 H 0.341904 -2.101616 4.668157 C 0.927153 -3.404387 3.281969 H 0.546560 -3.071840 2.305074 H 1.775934 -4.025369 3.087216 H 0.142490 -4.017848 3.706855 Methylamine-30water-NPT-pos-1_06137 FINAL SINGLE POINT ENERGY -95.738023224414 Magnitude (Debye) : 1.64545 N 1.237299 -2.332619 4.229324 H 1.389066 -1.579865 3.532637 H 0.343924 -2.100584 4.671715 C 0.926676 -3.408819 3.286118 H 0.555236 -3.086692 2.290816 H 1.769538 -4.023751 3.092265 H 0.134857 -4.041598 3.695778 Methylamine-30water-NPT-pos-1_06138 FINAL SINGLE POINT ENERGY -95.738034076399 Magnitude (Debye) : 1.65640 N 1.239144 -2.334051 4.227430 H 1.357075 -1.576121 3.535435 H 0.349326 -2.098774 4.674887 C 0.925030 -3.413598 3.289881 H 0.565462 -3.098231 2.281414 H 1.772983 -4.026909 3.096143 H 0.127704 -4.065454 3.686027 Methylamine-30water-NPT-pos-1_06139 FINAL SINGLE POINT ENERGY -95.738639919481 Magnitude (Debye) : 1.67034 N 1.240567 -2.335082 4.224564 H 1.328425 -1.571010 3.548115 H 0.357692 -2.097059 4.678447 C 0.922178 -3.418882 3.293087 H 0.577204 -3.106555 2.278507 H 1.785521 -4.034434 3.099303 H 0.123159 -4.086702 3.677179 Methylamine-30water-NPT-pos-1_06140 FINAL SINGLE POINT ENERGY -95.739231518880 Magnitude (Debye) : 1.68626 N 1.241484 -2.335846 4.220870 H 1.304506 -1.562932 3.567471 H 0.367816 -2.096262 4.683606 C 0.918432 -3.424917 3.295616 H 0.590017 -3.111657 2.282261 H 1.803422 -4.043963 3.102733 H 0.122590 -4.103403 3.669168 Methylamine-30water-NPT-pos-1_06141 FINAL SINGLE POINT ENERGY -95.739504837225 Magnitude (Debye) : 1.69916 N 1.241868 -2.336543 4.216560 H 1.286417 -1.549915 3.589568 H 0.378154 -2.097151 4.691711 C 0.914327 -3.431905 3.297434 H 0.603083 -3.113420 2.291332 H 1.821772 -4.052498 3.107506 H 0.126231 -4.114734 3.662374 Methylamine-30water-NPT-pos-1_06142 FINAL SINGLE POINT ENERGY -95.739645819707 Magnitude (Debye) : 1.70179 N 1.241723 -2.337336 4.211853 H 1.274724 -1.530853 3.611042 H 0.387458 -2.100466 4.703801 C 0.910471 -3.439895 3.298598 H 0.615317 -3.111655 2.303116 H 1.836212 -4.057613 3.114381 H 0.133085 -4.121071 3.657596 Methylamine-30water-NPT-pos-1_06143 FINAL SINGLE POINT ENERGY -95.739852220081 Magnitude (Debye) : 1.68768 N 1.241051 -2.338255 4.206917 H 1.269356 -1.506727 3.630205 H 0.395325 -2.106902 4.720182 C 0.907430 -3.448744 3.299222 H 0.625549 -3.106233 2.314403 H 1.843912 -4.058054 3.123611 H 0.141070 -4.123843 3.655925 Methylamine-30water-NPT-pos-1_06144 FINAL SINGLE POINT ENERGY -95.740095850139 Magnitude (Debye) : 1.65395 N 1.239835 -2.339171 4.201867 H 1.269652 -1.480797 3.647163 H 0.402359 -2.117034 4.740209 C 0.905628 -3.458120 3.299407 H 0.632785 -3.097332 2.322395 H 1.843953 -4.053892 3.134919 H 0.147514 -4.125053 3.658481 Methylamine-30water-NPT-pos-1_06145 FINAL SINGLE POINT ENERGY -95.740246387448 Magnitude (Debye) : 1.60260 N 1.238053 -2.339866 4.196797 H 1.274501 -1.457472 3.662953 H 0.409845 -2.131171 4.762433 C 0.905242 -3.467556 3.299184 H 0.636452 -3.085745 2.325748 H 1.837421 -4.046476 3.147543 H 0.150021 -4.126469 3.666017 Methylamine-30water-NPT-pos-1_06146 FINAL SINGLE POINT ENERGY -95.740166508600 Magnitude (Debye) : 1.53976 N 1.235699 -2.340155 4.191817 H 1.282521 -1.440701 3.678508 H 0.419148 -2.149229 4.785029 C 0.906122 -3.476516 3.298511 H 0.636504 -3.073031 2.325008 H 1.827318 -4.038296 3.160334 H 0.147457 -4.128763 3.678474 Methylamine-30water-NPT-pos-1_06147 FINAL SINGLE POINT ENERGY -95.739775904501 Magnitude (Debye) : 1.47325 N 1.232814 -2.339982 4.187062 H 1.292276 -1.432759 3.694037 H 0.431138 -2.170684 4.806328 C 0.907799 -3.484488 3.297333 H 0.633336 -3.061335 2.322148 H 1.818041 -4.032603 3.171950 H 0.140499 -4.131150 3.694778 Methylamine-30water-NPT-pos-1_06148 FINAL SINGLE POINT ENERGY -95.739304993883 Magnitude (Debye) : 1.41013 N 1.229497 -2.339472 4.182683 H 1.302464 -1.433633 3.708809 H 0.445860 -2.194626 4.825253 C 0.909646 -3.491072 3.295645 H 0.627606 -3.052924 2.319563 H 1.814032 -4.032565 3.181149 H 0.131321 -4.131823 3.713048 Methylamine-30water-NPT-pos-1_06149 FINAL SINGLE POINT ENERGY -95.739083808807 Magnitude (Debye) : 1.35538 N 1.225898 -2.338927 4.178825 H 1.312077 -1.440938 3.721224 H 0.462487 -2.219888 4.841546 C 0.911145 -3.496049 3.293510 H 0.620036 -3.049691 2.319129 H 1.817692 -4.039995 3.187117 H 0.122692 -4.128862 3.731113 Methylamine-30water-NPT-pos-1_06150 FINAL SINGLE POINT ENERGY -95.739082172061 Magnitude (Debye) : 1.31183 N 1.222199 -2.338771 4.175599 H 1.320452 -1.450483 3.729176 H 0.479531 -2.245205 4.855740 C 0.912108 -3.499430 3.291046 H 0.611262 -3.052781 2.321639 H 1.827877 -4.054435 3.189639 H 0.117031 -4.121024 3.747061 Methylamine-30water-NPT-pos-1_06151 FINAL SINGLE POINT ENERGY -95.739112423858 Magnitude (Debye) : 1.28034 N 1.218595 -2.339432 4.173054 H 1.327153 -1.457759 3.730789 H 0.495295 -2.269358 4.868833 C 0.912691 -3.501411 3.288415 H 0.601714 -3.062417 2.326597 H 1.840414 -4.073389 3.188983 H 0.115768 -4.108171 3.759629 Methylamine-30water-NPT-pos-1_06152 FINAL SINGLE POINT ENERGY -95.739151747058 Magnitude (Debye) : 1.25980 N 1.215273 -2.341172 4.171155 H 1.331665 -1.460109 3.725429 H 0.508415 -2.291261 4.881720 C 0.913249 -3.502276 3.285812 H 0.591541 -3.077898 2.332325 H 1.850177 -4.093507 3.185664 H 0.119045 -4.091349 3.768414 Methylamine-30water-NPT-pos-1_06153 FINAL SINGLE POINT ENERGY -95.739169313544 Magnitude (Debye) : 1.24754 N 1.212405 -2.343977 4.169769 H 1.333124 -1.458156 3.714329 H 0.518305 -2.310003 4.894634 C 0.914176 -3.502301 3.283437 H 0.580633 -3.097793 2.336361 H 1.853011 -4.111730 3.180240 H 0.125691 -4.072637 3.773909 Methylamine-30water-NPT-pos-1_06154 FINAL SINGLE POINT ENERGY -95.739171605801 Magnitude (Debye) : 1.24040 N 1.210127 -2.347602 4.168713 H 1.330395 -1.455156 3.700204 H 0.525241 -2.324862 4.906890 C 0.915781 -3.501675 3.281435 H 0.568768 -3.120328 2.336229 H 1.846724 -4.125953 3.173214 H 0.133494 -4.054768 3.777348 Methylamine-30water-NPT-pos-1_06155 FINAL SINGLE POINT ENERGY -95.739389323303 Magnitude (Debye) : 1.23630 N 1.208530 -2.351711 4.167799 H 1.322452 -1.454945 3.686138 H 0.530062 -2.335332 4.917106 C 0.918192 -3.500481 3.279837 H 0.555895 -3.143858 2.330436 H 1.831353 -4.135293 3.164981 H 0.139852 -4.040517 3.780270 Methylamine-30water-NPT-pos-1_06156 FINAL SINGLE POINT ENERGY -95.739945891258 Magnitude (Debye) : 1.23535 N 1.207665 -2.356014 4.166890 H 1.308764 -1.460118 3.674541 H 0.533657 -2.341188 4.923769 C 0.921266 -3.498721 3.278557 H 0.542389 -3.167202 2.319259 H 1.809107 -4.140214 3.155797 H 0.142733 -4.031941 3.783882 Methylamine-30water-NPT-pos-1_06157 FINAL SINGLE POINT ENERGY -95.740464351660 Magnitude (Debye) : 1.24015 N 1.207559 -2.360344 4.165910 H 1.289459 -1.471133 3.666546 H 0.536531 -2.342541 4.925833 C 0.924546 -3.496370 3.277447 H 0.529100 -3.189640 2.304779 H 1.784071 -4.142504 3.145759 H 0.141554 -4.029771 3.788461 Methylamine-30water-NPT-pos-1_06158 FINAL SINGLE POINT ENERGY -95.740471605629 Magnitude (Debye) : 1.25504 N 1.208234 -2.364671 4.164847 H 1.265255 -1.486198 3.661817 H 0.538579 -2.339865 4.923117 C 0.927339 -3.493442 3.276371 H 0.517121 -3.210637 2.290108 H 1.761407 -4.144904 3.134818 H 0.137411 -4.033312 3.793214 Methylamine-30water-NPT-pos-1_06159 FINAL SINGLE POINT ENERGY -95.740035684560 Magnitude (Debye) : 1.28455 N 1.209716 -2.369074 4.163734 H 1.237239 -1.501782 3.658726 H 0.539128 -2.333971 4.916368 C 0.928922 -3.490049 3.275249 H 0.507459 -3.229573 2.278331 H 1.745827 -4.150088 3.122930 H 0.132505 -4.040908 3.796696 Methylamine-30water-NPT-pos-1_06160 FINAL SINGLE POINT ENERGY -95.739689998355 Magnitude (Debye) : 1.33141 N 1.212032 -2.373651 4.162610 H 1.206575 -1.513883 3.655054 H 0.537213 -2.325926 4.906998 C 0.928805 -3.486470 3.274040 H 0.500763 -3.245623 2.271662 H 1.739713 -4.159177 3.110338 H 0.129214 -4.050633 3.797465 Methylamine-30water-NPT-pos-1_06161 FINAL SINGLE POINT ENERGY -95.739631947366 Magnitude (Debye) : 1.39452 N 1.215195 -2.378402 4.161490 H 1.174324 -1.519919 3.649132 H 0.532038 -2.316941 4.896542 C 0.926877 -3.483171 3.272720 H 0.497196 -3.257796 2.270977 H 1.742197 -4.170853 3.097781 H 0.129330 -4.060865 3.794600 Methylamine-30water-NPT-pos-1_06162 FINAL SINGLE POINT ENERGY -95.739515594170 Magnitude (Debye) : 1.46810 N 1.219154 -2.383127 4.160331 H 1.141552 -1.520181 3.640836 H 0.523482 -2.308268 4.886048 C 0.923382 -3.480719 3.271279 H 0.496383 -3.265036 2.275677 H 1.749993 -4.181936 3.086371 H 0.133629 -4.070621 3.787955 Methylamine-30water-NPT-pos-1_06163 FINAL SINGLE POINT ENERGY -95.738989937932 Magnitude (Debye) : 1.54278 N 1.223756 -2.387457 4.159050 H 1.109575 -1.517611 3.631573 H 0.512379 -2.301120 4.875757 C 0.918780 -3.479617 3.269736 H 0.497457 -3.266339 2.283806 H 1.759148 -4.188845 3.077207 H 0.141729 -4.079689 3.778199 Methylamine-30water-NPT-pos-1_06164 FINAL SINGLE POINT ENERGY -95.738244883372 Magnitude (Debye) : 1.60869 N 1.228741 -2.390979 4.157565 H 1.080021 -1.516116 3.623361 H 0.500374 -2.296595 4.865256 C 0.913610 -3.480181 3.268138 H 0.499205 -3.260870 2.292493 H 1.766419 -4.188837 3.071004 H 0.152157 -4.088603 3.766691 Methylamine-30water-NPT-pos-1_06165 FINAL SINGLE POINT ENERGY -95.737863584586 Magnitude (Debye) : 1.65868 N 1.233797 -2.393375 4.155831 H 1.054621 -1.518811 3.617808 H 0.489412 -2.295578 4.854004 C 0.908386 -3.482488 3.266523 H 0.500385 -3.248150 2.298824 H 1.769930 -4.180608 3.067912 H 0.162653 -4.098451 3.755214 Methylamine-30water-NPT-pos-1_06166 FINAL SINGLE POINT ENERGY -95.738261179168 Magnitude (Debye) : 1.68996 N 1.238621 -2.394510 4.153855 H 1.034884 -1.527017 3.615521 H 0.481159 -2.298635 4.841866 C 0.903499 -3.486382 3.264881 H 0.500137 -3.228292 2.300984 H 1.769383 -4.164448 3.067474 H 0.170766 -4.110437 3.745532 Methylamine-30water-NPT-pos-1_06167 FINAL SINGLE POINT ENERGY -95.739125204938 Magnitude (Debye) : 1.70396 N 1.242981 -2.394457 4.151686 H 1.021787 -1.539944 3.615901 H 0.476571 -2.305935 4.829414 C 0.899120 -3.491524 3.263129 H 0.498302 -3.202247 2.299139 H 1.766077 -4.142196 3.068662 H 0.174663 -4.125251 3.738834 Methylamine-30water-NPT-pos-1_06168 FINAL SINGLE POINT ENERGY -95.739590600727 Magnitude (Debye) : 1.70495 N 1.246741 -2.393490 4.149417 H 1.015553 -1.554830 3.617222 H 0.475745 -2.317214 4.817934 C 0.895152 -3.497455 3.261143 H 0.495397 -3.171875 2.295391 H 1.762747 -4.116995 3.069990 H 0.173829 -4.142503 3.735308 Methylamine-30water-NPT-pos-1_06169 FINAL SINGLE POINT ENERGY -95.739169899980 Magnitude (Debye) : 1.69822 N 1.249871 -2.392022 4.147164 H 1.015617 -1.567600 3.617045 H 0.478025 -2.331804 4.809163 C 0.891287 -3.503685 3.258825 H 0.492280 -3.139723 2.292825 H 1.762935 -4.092670 3.069752 H 0.169237 -4.160637 3.734116 Methylamine-30water-NPT-pos-1_06170 FINAL SINGLE POINT ENERGY -95.738363907221 Magnitude (Debye) : 1.68831 N 1.252407 -2.390497 4.145047 H 1.020883 -1.574260 3.613102 H 0.482384 -2.348695 4.804814 C 0.887183 -3.509787 3.256140 H 0.489727 -3.108589 2.294293 H 1.769610 -4.072612 3.066428 H 0.162885 -4.177424 3.733799 Methylamine-30water-NPT-pos-1_06171 FINAL SINGLE POINT ENERGY -95.737859125038 Magnitude (Debye) : 1.67807 N 1.254386 -2.389252 4.143134 H 1.030230 -1.572772 3.604534 H 0.487944 -2.366614 4.806002 C 0.882692 -3.515488 3.253109 H 0.488146 -3.081038 2.301505 H 1.783417 -4.058576 3.059152 H 0.157020 -4.190725 3.732852 Methylamine-30water-NPT-pos-1_06172 FINAL SINGLE POINT ENERGY -95.737513001682 Magnitude (Debye) : 1.66844 N 1.255799 -2.388413 4.141406 H 1.042898 -1.564228 3.592661 H 0.494424 -2.384118 4.812807 C 0.877978 -3.520676 3.249782 H 0.487435 -3.059006 2.314601 H 1.801867 -4.050259 3.047933 H 0.153435 -4.199123 3.730193 Methylamine-30water-NPT-pos-1_06173 FINAL SINGLE POINT ENERGY -95.736777779076 Magnitude (Debye) : 1.65838 N 1.256584 -2.387928 4.139773 H 1.058400 -1.552255 3.580556 H 0.502237 -2.399701 4.824203 C 0.873475 -3.525327 3.246228 H 0.486935 -3.043506 2.332073 H 1.820292 -4.045983 3.033494 H 0.153026 -4.202264 3.725430 Methylamine-30water-NPT-pos-1_06174 FINAL SINGLE POINT ENERGY -95.735663772991 Magnitude (Debye) : 1.64528 N 1.256677 -2.387678 4.138137 H 1.076156 -1.541178 3.571722 H 0.512193 -2.411949 4.838397 C 0.869732 -3.529421 3.242543 H 0.485487 -3.034486 2.350977 H 1.833758 -4.043787 3.016883 H 0.155610 -4.200933 3.718953 Methylamine-30water-NPT-pos-1_06175 FINAL SINGLE POINT ENERGY -95.734825903773 Magnitude (Debye) : 1.62594 N 1.256068 -2.387593 4.136446 H 1.095282 -1.534328 3.568834 H 0.524994 -2.419715 4.853410 C 0.867267 -3.532890 3.238846 H 0.481597 -3.030929 2.367479 H 1.838602 -4.042179 2.999135 H 0.160014 -4.196887 3.711872 Methylamine-30water-NPT-pos-1_06176 FINAL SINGLE POINT ENERGY -95.734995707722 Magnitude (Debye) : 1.59793 N 1.254826 -2.387708 4.134709 H 1.114628 -1.533095 3.573009 H 0.540814 -2.422285 4.867632 C 0.866449 -3.535603 3.235253 H 0.473794 -3.031296 2.377847 H 1.833205 -4.040449 2.981045 H 0.164458 -4.192420 3.705735 Methylamine-30water-NPT-pos-1_06177 FINAL SINGLE POINT ENERGY -95.736305415801 Magnitude (Debye) : 1.56059 N 1.253105 -2.388180 4.132989 H 1.132937 -1.536596 3.583574 H 0.559094 -2.419476 4.880202 C 0.867386 -3.537363 3.231832 H 0.461143 -3.034285 2.379720 H 1.818226 -4.038748 2.963033 H 0.167247 -4.189635 3.702036 Methylamine-30water-NPT-pos-1_06178 FINAL SINGLE POINT ENERGY -95.738081665353 Magnitude (Debye) : 1.51547 N 1.251121 -2.389273 4.131387 H 1.149037 -1.541843 3.598227 H 0.578582 -2.411654 4.891140 C 0.869829 -3.537930 3.228582 H 0.443707 -3.039484 2.373093 H 1.796538 -4.038067 2.945041 H 0.167567 -4.189659 3.701624 Methylamine-30water-NPT-pos-1_06179 FINAL SINGLE POINT ENERGY -95.739460602396 Magnitude (Debye) : 1.46651 N 1.249112 -2.391297 4.130007 H 1.162037 -1.544625 3.613715 H 0.597604 -2.399671 4.901183 C 0.873174 -3.537070 3.225470 H 0.422636 -3.047440 2.360301 H 1.772758 -4.040086 2.926530 H 0.165948 -4.192222 3.704373 Methylamine-30water-NPT-pos-1_06180 FINAL SINGLE POINT ENERGY -95.740357069120 Magnitude (Debye) : 1.41972 N 1.247299 -2.394484 4.128912 H 1.171496 -1.541380 3.627120 H 0.614486 -2.384733 4.911302 C 0.876611 -3.534632 3.222478 H 0.399816 -3.059098 2.345019 H 1.752043 -4.046655 2.906717 H 0.164061 -4.195913 3.709322 Methylamine-30water-NPT-pos-1_06181 FINAL SINGLE POINT ENERGY -95.741156533054 Magnitude (Debye) : 1.38228 N 1.245830 -2.398833 4.128070 H 1.177482 -1.531367 3.637209 H 0.628055 -2.368239 4.922035 C 0.879394 -3.530629 3.219600 H 0.377306 -3.075104 2.330992 H 1.738123 -4.058799 2.885170 H 0.164008 -4.198899 3.715161 Methylamine-30water-NPT-pos-1_06182 FINAL SINGLE POINT ENERGY -95.741751219294 Magnitude (Debye) : 1.36036 N 1.244771 -2.404055 4.127370 H 1.180452 -1.517384 3.644749 H 0.637967 -2.351671 4.932954 C 0.881084 -3.525289 3.216798 H 0.356853 -3.095378 2.321087 H 1.731639 -4.075703 2.862495 H 0.167571 -4.199672 3.720752 Methylamine-30water-NPT-pos-1_06183 FINAL SINGLE POINT ENERGY -95.741720006062 Magnitude (Debye) : 1.35641 N 1.244115 -2.409676 4.126689 H 1.181074 -1.504244 3.651535 H 0.644647 -2.336547 4.942657 C 0.881608 -3.519028 3.213976 H 0.339574 -3.118990 2.316815 H 1.730223 -4.094592 2.840468 H 0.175711 -4.197514 3.725467 Methylamine-30water-NPT-pos-1_06184 FINAL SINGLE POINT ENERGY -95.741101042908 Magnitude (Debye) : 1.36750 N 1.243822 -2.415201 4.125955 H 1.180091 -1.496454 3.659101 H 0.648884 -2.324367 4.949309 C 0.881153 -3.512350 3.211019 H 0.325782 -3.144259 2.318194 H 1.730191 -4.111693 2.821436 H 0.188385 -4.192663 3.729338 Methylamine-30water-NPT-pos-1_06185 FINAL SINGLE POINT ENERGY -95.740382912484 Magnitude (Debye) : 1.38641 N 1.243857 -2.420249 4.125160 H 1.178257 -1.496601 3.667966 H 0.651326 -2.316512 4.951418 C 0.880027 -3.505730 3.207857 H 0.314929 -3.168958 2.323833 H 1.728330 -4.123479 2.807493 H 0.204585 -4.186272 3.733043 Methylamine-30water-NPT-pos-1_06186 FINAL SINGLE POINT ENERGY -95.739946027993 Magnitude (Debye) : 1.40470 N 1.244219 -2.424616 4.124341 H 1.176273 -1.504665 3.677445 H 0.652126 -2.314086 4.948431 C 0.878558 -3.499555 3.204501 H 0.305702 -3.190632 2.331276 H 1.722851 -4.127498 2.799924 H 0.222611 -4.180135 3.737729 Methylamine-30water-NPT-pos-1_06187 FINAL SINGLE POINT ENERGY -95.739871609693 Magnitude (Debye) : 1.41603 N 1.244950 -2.428305 4.123561 H 1.174717 -1.518020 3.685794 H 0.650821 -2.317772 4.940962 C 0.877009 -3.494086 3.201056 H 0.296353 -3.206998 2.337666 H 1.713668 -4.122730 2.798957 H 0.240529 -4.176201 3.744630 Methylamine-30water-NPT-pos-1_06188 FINAL SINGLE POINT ENERGY -95.740077545767 Magnitude (Debye) : 1.41829 N 1.246123 -2.431495 4.122898 H 1.173978 -1.532113 3.690669 H 0.646462 -2.327730 4.930598 C 0.875491 -3.489475 3.197688 H 0.285307 -3.216396 2.340756 H 1.702366 -4.109711 2.803699 H 0.256762 -4.175915 3.754544 Methylamine-30water-NPT-pos-1_06189 FINAL SINGLE POINT ENERGY -95.740494855089 Magnitude (Debye) : 1.41379 N 1.247806 -2.434435 4.122429 H 1.174252 -1.542111 3.689976 H 0.638001 -2.343573 4.919305 C 0.873883 -3.485769 3.194596 H 0.271844 -3.218140 2.339865 H 1.692034 -4.090480 2.812180 H 0.270550 -4.179677 3.767349 Methylamine-30water-NPT-pos-1_06190 FINAL SINGLE POINT ENERGY -95.740965059144 Magnitude (Debye) : 1.40774 N 1.250017 -2.437281 4.122194 H 1.175601 -1.545259 3.682991 H 0.624859 -2.364391 4.908581 C 0.871836 -3.482932 3.191974 H 0.256464 -3.212595 2.336200 H 1.686740 -4.068206 2.821619 H 0.282051 -4.186711 3.781855 Methylamine-30water-NPT-pos-1_06191 FINAL SINGLE POINT ENERGY -95.741253961243 Magnitude (Debye) : 1.40586 N 1.252670 -2.439978 4.122184 H 1.178034 -1.542408 3.671047 H 0.607447 -2.388817 4.898766 C 0.868915 -3.480892 3.189967 H 0.240684 -3.200972 2.332288 H 1.690308 -4.046233 2.829052 H 0.292053 -4.195448 3.796083 Methylamine-30water-NPT-pos-1_06192 FINAL SINGLE POINT ENERGY -95.741215264796 Magnitude (Debye) : 1.41244 N 1.255573 -2.442302 4.122355 H 1.181507 -1.537285 3.657098 H 0.587304 -2.415090 4.888957 C 0.864835 -3.479610 3.188627 H 0.226429 -3.184953 2.330928 H 1.704434 -4.026673 2.832289 H 0.301510 -4.204166 3.807819 Methylamine-30water-NPT-pos-1_06193 FINAL SINGLE POINT ENERGY -95.740796592952 Magnitude (Debye) : 1.42932 N 1.258463 -2.444010 4.122661 H 1.185873 -1.534247 3.644481 H 0.566703 -2.441172 4.877621 C 0.859656 -3.479135 3.187876 H 0.215397 -3.166308 2.334273 H 1.727263 -4.009495 2.830593 H 0.311156 -4.211574 3.815169 Methylamine-30water-NPT-pos-1_06194 FINAL SINGLE POINT ENERGY -95.740034341391 Magnitude (Debye) : 1.45558 N 1.261074 -2.444971 4.123074 H 1.190879 -1.536346 3.635774 H 0.547951 -2.464928 4.863480 C 0.853799 -3.479559 3.187534 H 0.208604 -3.146591 2.343318 H 1.753844 -3.992990 2.824560 H 0.321261 -4.217165 3.816971 Methylamine-30water-NPT-pos-1_06195 FINAL SINGLE POINT ENERGY -95.739103956589 Magnitude (Debye) : 1.48770 N 1.263195 -2.445231 4.123599 H 1.196217 -1.544370 3.632153 H 0.532709 -2.484370 4.846202 C 0.847899 -3.480922 3.187386 H 0.206135 -3.126933 2.357740 H 1.778122 -3.975117 2.815382 H 0.331526 -4.221373 3.813028 Methylamine-30water-NPT-pos-1_06196 FINAL SINGLE POINT ENERGY -95.738153008884 Magnitude (Debye) : 1.52044 N 1.264708 -2.445009 4.124276 H 1.201584 -1.556663 3.633192 H 0.521559 -2.497892 4.826688 C 0.842640 -3.483153 3.187239 H 0.207090 -3.107926 2.375999 H 1.794892 -3.954553 2.804184 H 0.341130 -4.225507 3.804138 Methylamine-30water-NPT-pos-1_06197 FINAL SINGLE POINT ENERGY -95.737296542224 Magnitude (Debye) : 1.54856 N 1.265602 -2.444675 4.125181 H 1.206745 -1.569513 3.637015 H 0.513864 -2.504450 4.806981 C 0.838626 -3.486072 3.186964 H 0.209728 -3.089629 2.395665 H 1.800909 -3.931070 2.791678 H 0.348935 -4.231460 3.791872 Methylamine-30water-NPT-pos-1_06198 FINAL SINGLE POINT ENERGY -95.736853618223 Magnitude (Debye) : 1.56843 N 1.265962 -2.444656 4.126414 H 1.211596 -1.578335 3.640943 H 0.507974 -2.503626 4.789836 C 0.836279 -3.489431 3.186517 H 0.211859 -3.071741 2.414031 H 1.795320 -3.905514 2.778025 H 0.353860 -4.241114 3.778064 Methylamine-30water-NPT-pos-1_06199 FINAL SINGLE POINT ENERGY -95.737207789616 Magnitude (Debye) : 1.57882 N 1.265907 -2.445298 4.128051 H 1.216238 -1.579746 3.642698 H 0.501862 -2.495535 4.777941 C 0.835730 -3.492964 3.185938 H 0.211466 -3.053994 2.428951 H 1.779781 -3.879623 2.762751 H 0.355368 -4.255552 3.764127 Methylamine-30water-NPT-pos-1_06200 FINAL SINGLE POINT ENERGY -95.738103921124 Magnitude (Debye) : 1.58060 N 1.265522 -2.446711 4.130102 H 1.220980 -1.573589 3.641619 H 0.494103 -2.480654 4.772944 C 0.836739 -3.496404 3.185343 H 0.207341 -3.036600 2.439588 H 1.758326 -3.855779 2.744688 H 0.353818 -4.274424 3.750530 Methylamine-30water-NPT-pos-1_06201 FINAL SINGLE POINT ENERGY -95.738792544860 Magnitude (Debye) : 1.57607 N 1.264788 -2.448754 4.132519 H 1.226258 -1.563173 3.638871 H 0.484739 -2.459712 4.774736 C 0.838733 -3.499493 3.184887 H 0.199400 -3.020492 2.446625 H 1.736618 -3.836551 2.722107 H 0.350457 -4.295911 3.736793 Methylamine-30water-NPT-pos-1_06202 FINAL SINGLE POINT ENERGY -95.739113925253 Magnitude (Debye) : 1.56850 N 1.263586 -2.451139 4.135245 H 1.232521 -1.553465 3.636489 H 0.475389 -2.433759 4.781481 C 0.840998 -3.502002 3.184696 H 0.188497 -3.007149 2.451791 H 1.720114 -3.823929 2.693396 H 0.347059 -4.317355 3.721956 Methylamine-30water-NPT-pos-1_06203 FINAL SINGLE POINT ENERGY -95.739544062842 Magnitude (Debye) : 1.56161 N 1.261762 -2.453582 4.138254 H 1.240169 -1.548858 3.636184 H 0.468474 -2.404268 4.790389 C 0.842977 -3.503778 3.184770 H 0.175940 -2.998135 2.457069 H 1.711545 -3.818451 2.658325 H 0.345403 -4.336147 3.705202 Methylamine-30water-NPT-pos-1_06204 FINAL SINGLE POINT ENERGY -95.740191529116 Magnitude (Debye) : 1.55830 N 1.259208 -2.455898 4.141542 H 1.249579 -1.551790 3.638633 H 0.466122 -2.373121 4.798736 C 0.844465 -3.504777 3.184913 H 0.162998 -2.994626 2.464023 H 1.709594 -3.818848 2.619021 H 0.346854 -4.350466 3.686287 Methylamine-30water-NPT-pos-1_06205 FINAL SINGLE POINT ENERGY -95.740693939733 Magnitude (Debye) : 1.55891 N 1.255916 -2.458049 4.145122 H 1.261164 -1.562239 3.643260 H 0.469320 -2.342400 4.804662 C 0.845562 -3.505031 3.184779 H 0.150568 -2.997108 2.473443 H 1.710148 -3.822603 2.579574 H 0.352095 -4.359697 3.665736 Methylamine-30water-NPT-pos-1_06206 FINAL SINGLE POINT ENERGY -95.740770992044 Magnitude (Debye) : 1.56049 N 1.251996 -2.460162 4.149005 H 1.275441 -1.577820 3.648351 H 0.477517 -2.314075 4.807595 C 0.846505 -3.504596 3.183995 H 0.138965 -3.005251 2.485240 H 1.708762 -3.826909 2.544583 H 0.361055 -4.364552 3.644823 Methylamine-30water-NPT-pos-1_06207 FINAL SINGLE POINT ENERGY -95.740509463489 Magnitude (Debye) : 1.55807 N 1.247671 -2.462499 4.153192 H 1.293069 -1.594518 3.651491 H 0.488626 -2.289675 4.808312 C 0.847532 -3.503519 3.182287 H 0.127844 -3.017950 2.498520 H 1.702402 -3.829379 2.517804 H 0.373001 -4.366900 3.625388 Methylamine-30water-NPT-pos-1_06208 FINAL SINGLE POINT ENERGY -95.740375440533 Magnitude (Debye) : 1.54698 N 1.243234 -2.465361 4.157639 H 1.314770 -1.608263 3.650484 H 0.499468 -2.270056 4.808580 C 0.848804 -3.501839 3.179560 H 0.116250 -3.033518 2.511804 H 1.690079 -3.828372 2.501407 H 0.386833 -4.369247 3.609483 Methylamine-30water-NPT-pos-1_06209 FINAL SINGLE POINT ENERGY -95.740749742264 Magnitude (Debye) : 1.52475 N 1.238995 -2.468935 4.162213 H 1.341032 -1.617010 3.644597 H 0.506672 -2.255374 4.810337 C 0.850351 -3.499613 3.175920 H 0.102882 -3.050039 2.523419 H 1.672911 -3.823110 2.495654 H 0.401532 -4.373860 3.598876 Methylamine-30water-NPT-pos-1_06210 FINAL SINGLE POINT ENERGY -95.741342119428 Magnitude (Debye) : 1.49178 N 1.235206 -2.473182 4.166696 H 1.371687 -1.621892 3.635326 H 0.507896 -2.245354 4.814571 C 0.851994 -3.496927 3.171675 H 0.086602 -3.065836 2.532035 H 1.654002 -3.813717 2.498770 H 0.416600 -4.381808 3.594553 Methylamine-30water-NPT-pos-1_06211 FINAL SINGLE POINT ENERGY -95.741445599363 Magnitude (Debye) : 1.45091 N 1.232002 -2.477864 4.170857 H 1.405696 -1.626347 3.625918 H 0.502749 -2.239686 4.820520 C 0.853315 -3.493888 3.167287 H 0.067048 -3.079893 2.537152 H 1.638111 -3.801172 2.507067 H 0.432222 -4.392458 3.596444 Methylamine-30water-NPT-pos-1_06212 FINAL SINGLE POINT ENERGY -95.741051644122 Magnitude (Debye) : 1.40640 N 1.229390 -2.482679 4.174540 H 1.441374 -1.634071 3.620042 H 0.492748 -2.238240 4.825830 C 0.853723 -3.490601 3.163279 H 0.045017 -3.092016 2.539277 H 1.630678 -3.786985 2.515705 H 0.449057 -4.403773 3.603520 Methylamine-30water-NPT-pos-1_06213 FINAL SINGLE POINT ENERGY -95.741093973392 Magnitude (Debye) : 1.36288 N 1.227285 -2.487393 4.177682 H 1.476904 -1.647364 3.620566 H 0.480382 -2.240937 4.827564 C 0.852666 -3.487184 3.160075 H 0.022376 -3.102645 2.539660 H 1.635780 -3.772415 2.520489 H 0.467823 -4.413194 3.614147 Methylamine-30water-NPT-pos-1_06214 FINAL SINGLE POINT ENERGY -95.742056178291 Magnitude (Debye) : 1.32447 N 1.225566 -2.491923 4.180297 H 1.510857 -1.666401 3.628871 H 0.467972 -2.247457 4.823377 C 0.849908 -3.483795 3.157825 H 0.001529 -3.112484 2.539790 H 1.653720 -3.757595 2.519982 H 0.488942 -4.418555 3.626517 Methylamine-30water-NPT-pos-1_06215 FINAL SINGLE POINT ENERGY -95.743165833877 Magnitude (Debye) : 1.29403 N 1.224121 -2.496363 4.182457 H 1.542609 -1.689145 3.644630 H 0.456855 -2.257021 4.812265 C 0.845658 -3.480630 3.156370 H -0.015259 -3.122130 2.540911 H 1.680361 -3.741433 2.516038 H 0.512348 -4.418725 3.639008 Methylamine-30water-NPT-pos-1_06216 FINAL SINGLE POINT ENERGY -95.743460780949 Magnitude (Debye) : 1.27276 N 1.222862 -2.500973 4.184280 H 1.572554 -1.711759 3.665978 H 0.447018 -2.268344 4.794828 C 0.840459 -3.477861 3.155387 H -0.026456 -3.131853 2.543732 H 1.709055 -3.722474 2.512205 H 0.537444 -4.413913 3.650455 Methylamine-30water-NPT-pos-1_06217 FINAL SINGLE POINT ENERGY -95.742874876527 Magnitude (Debye) : 1.26008 N 1.221745 -2.506097 4.185911 H 1.601906 -1.729663 3.690202 H 0.437158 -2.279739 4.773045 C 0.834996 -3.475571 3.154565 H -0.031659 -3.141509 2.548289 H 1.733283 -3.699798 2.511714 H 0.563192 -4.405656 3.660278 Methylamine-30water-NPT-pos-1_06218 FINAL SINGLE POINT ENERGY -95.742101418359 Magnitude (Debye) : 1.25414 N 1.220781 -2.512013 4.187474 H 1.631867 -1.739386 3.714986 H 0.425251 -2.289365 4.749592 C 0.829950 -3.473753 3.153708 H -0.031754 -3.150553 2.553929 H 1.748326 -3.673385 2.516373 H 0.588299 -4.396511 3.668459 Methylamine-30water-NPT-pos-1_06219 FINAL SINGLE POINT ENERGY -95.741650275605 Magnitude (Debye) : 1.25275 N 1.220033 -2.518768 4.189035 H 1.662421 -1.740414 3.739564 H 0.409670 -2.295590 4.726820 C 0.825905 -3.472329 3.152755 H -0.028791 -3.158144 2.559443 H 1.751901 -3.644053 2.526279 H 0.611461 -4.389391 3.675287 Methylamine-30water-NPT-pos-1_06220 FINAL SINGLE POINT ENERGY -95.741278638432 Magnitude (Debye) : 1.25434 N 1.219557 -2.526120 4.190639 H 1.691771 -1.735504 3.764743 H 0.390408 -2.297371 4.705852 C 0.823267 -3.471212 3.151790 H -0.025477 -3.163352 2.563408 H 1.744360 -3.613269 2.539852 H 0.631608 -4.386684 3.680940 Methylamine-30water-NPT-pos-1_06221 FINAL SINGLE POINT ENERGY -95.740457912586 Magnitude (Debye) : 1.25825 N 1.219320 -2.533645 4.192384 H 1.717033 -1.729128 3.791806 H 0.369534 -2.294446 4.686420 C 0.822167 -3.470349 3.151018 H -0.024327 -3.165472 2.564753 H 1.728737 -3.582901 2.553944 H 0.648043 -4.389455 3.685068 Methylamine-30water-NPT-pos-1_06222 FINAL SINGLE POINT ENERGY -95.739128993360 Magnitude (Debye) : 1.26447 N 1.219166 -2.540895 4.194438 H 1.735503 -1.725459 3.821390 H 0.350424 -2.287241 4.667520 C 0.822395 -3.469727 3.150720 H -0.026723 -3.164318 2.563337 H 1.710447 -3.554923 2.564142 H 0.660460 -4.397171 3.686655 Methylamine-30water-NPT-pos-1_06223 FINAL SINGLE POINT ENERGY -95.738066631218 Magnitude (Debye) : 1.27324 N 1.218856 -2.547530 4.197004 H 1.745685 -1.727056 3.852988 H 0.336363 -2.276575 4.648299 C 0.823474 -3.469362 3.151147 H -0.032423 -3.160339 2.560173 H 1.695959 -3.531023 2.565671 H 0.668875 -4.408091 3.684267 Methylamine-30water-NPT-pos-1_06224 FINAL SINGLE POINT ENERGY -95.738184830685 Magnitude (Debye) : 1.28518 N 1.218133 -2.553392 4.200269 H 1.747832 -1.734299 3.884975 H 0.329342 -2.263369 4.628621 C 0.824907 -3.469267 3.152384 H -0.039811 -3.154459 2.557103 H 1.690050 -3.512250 2.555216 H 0.673539 -4.420035 3.676525 Methylamine-30water-NPT-pos-1_06225 FINAL SINGLE POINT ENERGY -95.739233355119 Magnitude (Debye) : 1.30124 N 1.216771 -2.558536 4.204377 H 1.744069 -1.745327 3.914900 H 0.329420 -2.248416 4.609238 C 0.826480 -3.469435 3.154229 H -0.046671 -3.147761 2.556147 H 1.693039 -3.498931 2.532835 H 0.674880 -4.431147 3.662555 Methylamine-30water-NPT-pos-1_06226 FINAL SINGLE POINT ENERGY -95.740045441013 Magnitude (Debye) : 1.32229 N 1.214626 -2.563211 4.209417 H 1.738026 -1.756564 3.939969 H 0.334633 -2.232199 4.591628 C 0.828332 -3.469825 3.156216 H -0.051005 -3.141159 2.558910 H 1.700770 -3.490890 2.502205 H 0.673444 -4.440392 3.642264 Methylamine-30water-NPT-pos-1_06227 FINAL SINGLE POINT ENERGY -95.740256550833 Magnitude (Debye) : 1.34864 N 1.211675 -2.567750 4.215414 H 1.733726 -1.764174 3.957728 H 0.341528 -2.214834 4.577596 C 0.830782 -3.470350 3.157779 H -0.051597 -3.135192 2.566230 H 1.707341 -3.487659 2.468883 H 0.669827 -4.447727 3.616390 Methylamine-30water-NPT-pos-1_06228 FINAL SINGLE POINT ENERGY -95.740505872435 Magnitude (Debye) : 1.37978 N 1.208048 -2.572388 4.222319 H 1.733890 -1.766272 3.966824 H 0.346390 -2.196253 4.568657 C 0.834127 -3.470891 3.158428 H -0.048309 -3.129914 2.578040 H 1.707842 -3.488565 2.438255 H 0.664621 -4.453970 3.586366 Methylamine-30water-NPT-pos-1_06229 FINAL SINGLE POINT ENERGY -95.741211462990 Magnitude (Debye) : 1.41441 N 1.203988 -2.577109 4.230026 H 1.738723 -1.764389 3.967446 H 0.346874 -2.176683 4.565410 C 0.838543 -3.471334 3.157853 H -0.042118 -3.124896 2.593421 H 1.699626 -3.492740 2.414309 H 0.658391 -4.460392 3.554027 Methylamine-30water-NPT-pos-1_06230 FINAL SINGLE POINT ENERGY -95.742029893070 Magnitude (Debye) : 1.45059 N 1.199744 -2.581665 4.238408 H 1.746233 -1.762704 3.961126 H 0.343076 -2.157126 4.567253 C 0.844053 -3.471612 3.155972 H -0.034912 -3.119326 2.610809 H 1.682554 -3.499169 2.399130 H 0.651683 -4.468114 3.521259 Methylamine-30water-NPT-pos-1_06231 FINAL SINGLE POINT ENERGY -95.742422749923 Magnitude (Debye) : 1.48577 N 1.195487 -2.585724 4.247342 H 1.753638 -1.765824 3.950121 H 0.337205 -2.139363 4.572676 C 0.850494 -3.471735 3.152936 H -0.029008 -3.112239 2.628374 H 1.658904 -3.506755 2.392649 H 0.645049 -4.477514 3.489703 Methylamine-30water-NPT-pos-1_06232 FINAL SINGLE POINT ENERGY -95.742032848709 Magnitude (Debye) : 1.51681 N 1.191300 -2.589035 4.256692 H 1.758666 -1.776921 3.936789 H 0.332187 -2.125406 4.579904 C 0.857475 -3.471775 3.149105 H -0.026391 -3.102860 2.644511 H 1.633180 -3.514409 2.392498 H 0.639052 -4.487939 3.460609 Methylamine-30water-NPT-pos-1_06233 FINAL SINGLE POINT ENERGY -95.740907970219 Magnitude (Debye) : 1.54042 N 1.187222 -2.591530 4.266291 H 1.760259 -1.796878 3.923140 H 0.330275 -2.116796 4.587485 C 0.864367 -3.471814 3.144987 H -0.027910 -3.090956 2.658265 H 1.611547 -3.521155 2.394240 H 0.634220 -4.497920 3.434860 Methylamine-30water-NPT-pos-1_06234 FINAL SINGLE POINT ENERGY -95.739645659316 Magnitude (Debye) : 1.55439 N 1.183283 -2.593368 4.275961 H 1.758837 -1.824150 3.910530 H 0.332217 -2.114112 4.594623 C 0.870414 -3.471899 3.141118 H -0.032863 -3.077032 2.669442 H 1.600297 -3.526175 2.392672 H 0.630988 -4.505743 3.413081 Methylamine-30water-NPT-pos-1_06235 FINAL SINGLE POINT ENERGY -95.738814351203 Magnitude (Debye) : 1.55894 N 1.179530 -2.594925 4.285524 H 1.756229 -1.855105 3.899478 H 0.337033 -2.116782 4.601270 C 0.874983 -3.472019 3.137858 H -0.039239 -3.062208 2.678356 H 1.603192 -3.528732 2.384497 H 0.629653 -4.510073 3.395712 Methylamine-30water-NPT-pos-1_06236 FINAL SINGLE POINT ENERGY -95.738116716065 Magnitude (Debye) : 1.55686 N 1.176035 -2.596717 4.294818 H 1.755163 -1.884934 3.889766 H 0.342282 -2.123192 4.607987 C 0.877812 -3.472113 3.135219 H -0.044488 -3.047873 2.685403 H 1.619352 -3.528048 2.370678 H 0.630354 -4.510391 3.383032 Methylamine-30water-NPT-pos-1_06237 FINAL SINGLE POINT ENERGY -95.737054123402 Magnitude (Debye) : 1.55248 N 1.172911 -2.599248 4.303676 H 1.758129 -1.909216 3.881017 H 0.344899 -2.131149 4.615599 C 0.879036 -3.472074 3.132914 H -0.046357 -3.035295 2.690752 H 1.643857 -3.523394 2.355957 H 0.633044 -4.507150 3.375162 Methylamine-30water-NPT-pos-1_06238 FINAL SINGLE POINT ENERGY -95.735867663733 Magnitude (Debye) : 1.54978 N 1.170308 -2.602831 4.311905 H 1.765968 -1.925595 3.873637 H 0.342568 -2.138678 4.624647 C 0.879019 -3.471750 3.130582 H -0.043508 -3.025354 2.694215 H 1.670401 -3.514366 2.346126 H 0.637484 -4.501673 3.372070 Methylamine-30water-NPT-pos-1_06239 FINAL SINGLE POINT ENERGY -95.735096494400 Magnitude (Debye) : 1.55081 N 1.168364 -2.607499 4.319295 H 1.777207 -1.934395 3.869341 H 0.335039 -2.144836 4.634915 C 0.878193 -3.470974 3.127989 H -0.035814 -3.018395 2.695262 H 1.693577 -3.501071 2.345696 H 0.643284 -4.495780 3.373566 Methylamine-30water-NPT-pos-1_06240 FINAL SINGLE POINT ENERGY -95.735062226220 Magnitude (Debye) : 1.55516 N 1.167136 -2.613050 4.325674 H 1.788802 -1.937751 3.870657 H 0.324437 -2.149980 4.645367 C 0.876961 -3.469614 3.125094 H -0.024374 -3.014202 2.693100 H 1.709928 -3.484115 2.356949 H 0.650006 -4.491176 3.379244 Methylamine-30water-NPT-pos-1_06241 FINAL SINGLE POINT ENERGY -95.735847416969 Magnitude (Debye) : 1.56043 N 1.166567 -2.619188 4.330940 H 1.797567 -1.938145 3.879870 H 0.314236 -2.155305 4.654590 C 0.875646 -3.467621 3.122055 H -0.011267 -3.012080 2.686816 H 1.718263 -3.464463 2.379794 H 0.657276 -4.488796 3.388397 Methylamine-30water-NPT-pos-1_06242 FINAL SINGLE POINT ENERGY -95.737236332579 Magnitude (Debye) : 1.56322 N 1.166517 -2.625650 4.335066 H 1.801343 -1.937353 3.898169 H 0.307721 -2.162101 4.661431 C 0.874430 -3.465038 3.119198 H 0.000986 -3.011079 2.675603 H 1.719780 -3.443261 2.411879 H 0.664846 -4.488423 3.399965 Methylamine-30water-NPT-pos-1_06243 FINAL SINGLE POINT ENERGY -95.738667602152 Magnitude (Debye) : 1.56005 N 1.166806 -2.632282 4.338103 H 1.799582 -1.935969 3.925299 H 0.306817 -2.171187 4.665473 C 0.873297 -3.461984 3.116969 H 0.010231 -3.010379 2.659101 H 1.718072 -3.421652 2.448837 H 0.672575 -4.488843 3.412593 Methylamine-30water-NPT-pos-1_06244 FINAL SINGLE POINT ENERGY -95.739671900675 Magnitude (Debye) : 1.54831 N 1.167255 -2.639073 4.340169 H 1.793431 -1.933329 3.959610 H 0.311527 -2.182652 4.667235 C 0.872012 -3.458595 3.115850 H 0.015496 -3.009670 2.637730 H 1.718580 -3.400612 2.485006 H 0.680338 -4.488424 3.424816 Methylamine-30water-NPT-pos-1_06245 FINAL SINGLE POINT ENERGY -95.740402385154 Magnitude (Debye) : 1.52723 N 1.167718 -2.646129 4.341426 H 1.785326 -1.927817 3.998472 H 0.319893 -2.195843 4.668109 C 0.870252 -3.454960 3.116192 H 0.017364 -3.009293 2.612831 H 1.726732 -3.380898 2.515054 H 0.687958 -4.485814 3.435285 Methylamine-30water-NPT-pos-1_06246 FINAL SINGLE POINT ENERGY -95.741159698981 Magnitude (Debye) : 1.49851 N 1.168116 -2.653586 4.342034 H 1.777993 -1.917744 4.039001 H 0.328505 -2.209593 4.670042 C 0.867864 -3.451072 3.118029 H 0.017664 -3.010028 2.586448 H 1.744932 -3.363247 2.536125 H 0.695166 -4.480455 3.442960 Methylamine-30water-NPT-pos-1_06247 FINAL SINGLE POINT ENERGY -95.741624675972 Magnitude (Debye) : 1.46601 N 1.168453 -2.661474 4.342127 H 1.773092 -1.902682 4.078860 H 0.333703 -2.222745 4.674966 C 0.865069 -3.446821 3.121029 H 0.018694 -3.012684 2.560886 H 1.770715 -3.348642 2.548808 H 0.701615 -4.472808 3.447230 Methylamine-30water-NPT-pos-1_06248 FINAL SINGLE POINT ENERGY -95.741270171017 Magnitude (Debye) : 1.43438 N 1.168776 -2.669608 4.341850 H 1.770340 -1.884424 4.116593 H 0.333218 -2.234881 4.684093 C 0.862392 -3.442045 3.124644 H 0.022402 -3.017721 2.538227 H 1.798120 -3.338281 2.555941 H 0.706905 -4.464246 3.447933 Methylamine-30water-NPT-pos-1_06249 FINAL SINGLE POINT ENERGY -95.740196632101 Magnitude (Debye) : 1.40716 N 1.169079 -2.677587 4.341413 H 1.767872 -1.866607 4.151322 H 0.327291 -2.246776 4.697400 C 0.860442 -3.436619 3.128318 H 0.029830 -3.025042 2.519967 H 1.820734 -3.333222 2.560665 H 0.710638 -4.456628 3.445267 Methylamine-30water-NPT-pos-1_06250 FINAL SINGLE POINT ENERGY -95.739149188617 Magnitude (Debye) : 1.38547 N 1.169247 -2.684923 4.341109 H 1.763432 -1.853244 4.182254 H 0.318374 -2.260144 4.713707 C 0.859733 -3.430528 3.131620 H 0.040870 -3.033920 2.506777 H 1.833884 -3.334062 2.565234 H 0.712502 -4.451634 3.439618 Methylamine-30water-NPT-pos-1_06251 FINAL SINGLE POINT ENERGY -95.738924341103 Magnitude (Debye) : 1.36824 N 1.169079 -2.691196 4.341264 H 1.755485 -1.847217 4.208476 H 0.309722 -2.276857 4.731252 C 0.860601 -3.423909 3.134291 H 0.054283 -3.043057 2.498437 H 1.835492 -3.340798 2.570657 H 0.712334 -4.450088 3.431380 Methylamine-30water-NPT-pos-1_06252 FINAL SINGLE POINT ENERGY -95.739684826686 Magnitude (Debye) : 1.35307 N 1.168349 -2.696178 4.342179 H 1.743815 -1.849367 4.229022 H 0.303947 -2.298213 4.748385 C 0.863176 -3.417058 3.136256 H 0.067962 -3.050772 2.493969 H 1.826229 -3.352842 2.576688 H 0.710154 -4.451617 3.420889 Methylamine-30water-NPT-pos-1_06253 FINAL SINGLE POINT ENERGY -95.740815285496 Magnitude (Debye) : 1.33695 N 1.166867 -2.699898 4.344084 H 1.729678 -1.858148 4.243041 H 0.302157 -2.324555 4.764068 C 0.867354 -3.410388 3.137598 H 0.079464 -3.055299 2.492015 H 1.809438 -3.369129 2.581890 H 0.706124 -4.454822 3.408480 Methylamine-30water-NPT-pos-1_06254 FINAL SINGLE POINT ENERGY -95.741563811819 Magnitude (Debye) : 1.31687 N 1.164512 -2.702631 4.347105 H 1.715570 -1.869827 4.249963 H 0.303663 -2.355202 4.778118 C 0.872779 -3.404332 3.138508 H 0.086766 -3.055174 2.491407 H 1.790712 -3.388302 2.583805 H 0.700468 -4.457832 3.394601 Methylamine-30water-NPT-pos-1_06255 FINAL SINGLE POINT ENERGY -95.741941623183 Magnitude (Debye) : 1.29112 N 1.161280 -2.704812 4.351238 H 1.704433 -1.879514 4.249626 H 0.306164 -2.388615 4.791210 C 0.878896 -3.399243 3.139182 H 0.089016 -3.049566 2.491717 H 1.776584 -3.408952 2.579574 H 0.693386 -4.458944 3.379876 Methylamine-30water-NPT-pos-1_06256 FINAL SINGLE POINT ENERGY -95.742659416769 Magnitude (Debye) : 1.26083 N 1.157328 -2.706860 4.356358 H 1.698227 -1.883238 4.242416 H 0.306462 -2.422764 4.804573 C 0.885133 -3.395324 3.139697 H 0.086890 -3.038417 2.493435 H 1.772018 -3.429789 2.567290 H 0.685012 -4.457088 3.365087 Methylamine-30water-NPT-pos-1_06257 FINAL SINGLE POINT ENERGY -95.743693974327 Magnitude (Debye) : 1.23054 N 1.152979 -2.708987 4.362265 H 1.696520 -1.880105 4.229449 H 0.301790 -2.455687 4.819306 C 0.891134 -3.392631 3.139913 H 0.082353 -3.022356 2.497677 H 1.777902 -3.449598 2.547529 H 0.675418 -4.452049 3.351087 Methylamine-30water-NPT-pos-1_06258 FINAL SINGLE POINT ENERGY -95.744008398292 Magnitude (Debye) : 1.20693 N 1.148622 -2.711141 4.368753 H 1.696395 -1.872637 4.212643 H 0.291299 -2.485994 4.835532 C 0.896838 -3.391115 3.139502 H 0.077972 -3.002437 2.505611 H 1.790842 -3.467079 2.523618 H 0.664638 -4.444470 3.338696 Methylamine-30water-NPT-pos-1_06259 FINAL SINGLE POINT ENERGY -95.743045310523 Magnitude (Debye) : 1.19650 N 1.144549 -2.713121 4.375660 H 1.693858 -1.864953 4.194462 H 0.276667 -2.512998 4.851961 C 0.902363 -3.390659 3.138102 H 0.076161 -2.979852 2.517941 H 1.805415 -3.480911 2.500257 H 0.652689 -4.435649 3.328593 Methylamine-30water-NPT-pos-1_06260 FINAL SINGLE POINT ENERGY -95.741482711787 Magnitude (Debye) : 1.20343 N 1.140885 -2.714744 4.382864 H 1.685525 -1.860545 4.177425 H 0.261258 -2.536467 4.866322 C 0.907846 -3.391088 3.135468 H 0.078625 -2.955695 2.534613 H 1.816680 -3.489995 2.481789 H 0.639606 -4.427170 3.321216 Methylamine-30water-NPT-pos-1_06261 FINAL SINGLE POINT ENERGY -95.740397286495 Magnitude (Debye) : 1.22870 N 1.137625 -2.715958 4.390263 H 1.669612 -1.860971 4.163609 H 0.248514 -2.556308 4.876313 C 0.913359 -3.392209 3.131562 H 0.086054 -2.930797 2.554744 H 1.821532 -3.493691 2.471150 H 0.625508 -4.420407 3.316714 Methylamine-30water-NPT-pos-1_06262 FINAL SINGLE POINT ENERGY -95.740162619374 Magnitude (Debye) : 1.27032 N 1.134703 -2.716888 4.397751 H 1.646231 -1.865417 4.154283 H 0.240602 -2.572418 4.880447 C 0.918875 -3.393852 3.126572 H 0.098060 -2.905654 2.576734 H 1.819151 -3.491923 2.469478 H 0.610692 -4.416065 3.314908 Methylamine-30water-NPT-pos-1_06263 FINAL SINGLE POINT ENERGY -95.740124084398 Magnitude (Debye) : 1.32410 N 1.132058 -2.717830 4.405214 H 1.617231 -1.870815 4.149708 H 0.237726 -2.584683 4.878474 C 0.924252 -3.395901 3.120904 H 0.113324 -2.880436 2.598508 H 1.811096 -3.485186 2.476008 H 0.595693 -4.413928 3.315307 Methylamine-30water-NPT-pos-1_06264 FINAL SINGLE POINT ENERGY -95.739394028529 Magnitude (Debye) : 1.38444 N 1.129673 -2.719178 4.412522 H 1.585594 -1.872588 4.149180 H 0.238006 -2.593043 4.871427 C 0.929205 -3.398273 3.115130 H 0.129981 -2.855110 2.617863 H 1.801240 -3.474465 2.488129 H 0.581258 -4.412984 3.317146 Methylamine-30water-NPT-pos-1_06265 FINAL SINGLE POINT ENERGY -95.738079229584 Magnitude (Debye) : 1.44526 N 1.127624 -2.721298 4.419510 H 1.554279 -1.866400 4.151513 H 0.237946 -2.597573 4.861304 C 0.933316 -3.400879 3.109907 H 0.146197 -2.829709 2.632882 H 1.795185 -3.461059 2.501857 H 0.568224 -4.411853 3.319494 Methylamine-30water-NPT-pos-1_06266 FINAL SINGLE POINT ENERGY -95.737280815198 Magnitude (Debye) : 1.50128 N 1.126080 -2.724346 4.425988 H 1.524896 -1.850596 4.155883 H 0.233694 -2.598580 4.850339 C 0.936154 -3.403587 3.105828 H 0.160774 -2.804654 2.642289 H 1.798500 -3.446298 2.513172 H 0.557343 -4.409347 3.321400 Methylamine-30water-NPT-pos-1_06267 FINAL SINGLE POINT ENERGY -95.737543485387 Magnitude (Debye) : 1.54941 N 1.125205 -2.728169 4.431777 H 1.497253 -1.827572 4.162375 H 0.222958 -2.596746 4.840028 C 0.937493 -3.406193 3.103238 H 0.173477 -2.780955 2.645595 H 1.813844 -3.431279 2.520045 H 0.549120 -4.404935 3.322033 Methylamine-30water-NPT-pos-1_06268 FINAL SINGLE POINT ENERGY -95.737951456621 Magnitude (Debye) : 1.58950 N 1.124996 -2.732371 4.436769 H 1.470200 -1.802678 4.171701 H 0.206449 -2.593238 4.830538 C 0.937497 -3.408411 3.102126 H 0.184934 -2.760126 2.643011 H 1.839043 -3.416868 2.523613 H 0.543707 -4.398981 3.320797 Methylamine-30water-NPT-pos-1_06269 FINAL SINGLE POINT ENERGY -95.737545495097 Magnitude (Debye) : 1.62344 N 1.125223 -2.736482 4.440948 H 1.442858 -1.781718 4.184465 H 0.187575 -2.589656 4.821018 C 0.936657 -3.409882 3.102215 H 0.196204 -2.743837 2.635230 H 1.868196 -3.403887 2.527210 H 0.540877 -4.392707 3.317400 Methylamine-30water-NPT-pos-1_06270 FINAL SINGLE POINT ENERGY -95.736691383307 Magnitude (Debye) : 1.65323 N 1.125509 -2.740125 4.444364 H 1.415299 -1.768901 4.200656 H 0.170671 -2.587757 4.810506 C 0.935583 -3.410227 3.103145 H 0.208259 -2.733473 2.623178 H 1.894635 -3.393197 2.534344 H 0.540135 -4.387824 3.311839 Methylamine-30water-NPT-pos-1_06271 FINAL SINGLE POINT ENERGY -95.736490317290 Magnitude (Debye) : 1.67919 N 1.125463 -2.743106 4.447093 H 1.388631 -1.765807 4.219509 H 0.159174 -2.589133 4.798657 C 0.934817 -3.409153 3.104618 H 0.221601 -2.729779 2.607801 H 1.913239 -3.385599 2.547329 H 0.540942 -4.385902 3.304318 Methylamine-30water-NPT-pos-1_06272 FINAL SINGLE POINT ENERGY -95.737432191230 Magnitude (Debye) : 1.69950 N 1.124771 -2.745459 4.449220 H 1.364758 -1.771082 4.239620 H 0.154567 -2.594970 4.786015 C 0.934740 -3.406537 3.106464 H 0.236069 -2.732660 2.589900 H 1.921454 -3.381699 2.566852 H 0.542994 -4.387648 3.295115 Methylamine-30water-NPT-pos-1_06273 FINAL SINGLE POINT ENERGY -95.738960406033 Magnitude (Debye) : 1.71066 N 1.123246 -2.747426 4.450813 H 1.346010 -1.780714 4.259187 H 0.156048 -2.605892 4.773941 C 0.935531 -3.402471 3.108644 H 0.250857 -2.741185 2.570029 H 1.919566 -3.381805 2.591988 H 0.546359 -4.392498 3.284492 Methylamine-30water-NPT-pos-1_06274 FINAL SINGLE POINT ENERGY -95.740213757643 Magnitude (Debye) : 1.70866 N 1.120849 -2.749380 4.451917 H 1.334604 -1.789210 4.276416 H 0.160734 -2.621901 4.764366 C 0.937144 -3.397237 3.111239 H 0.264724 -2.753787 2.548504 H 1.910718 -3.385898 2.620369 H 0.551379 -4.398759 3.272727 Methylamine-30water-NPT-pos-1_06275 FINAL SINGLE POINT ENERGY -95.740963417450 Magnitude (Debye) : 1.69037 N 1.117688 -2.751663 4.452545 H 1.331937 -1.791962 4.290076 H 0.164512 -2.642400 4.759404 C 0.939321 -3.391224 3.114406 H 0.276383 -2.768660 2.525556 H 1.900588 -3.393678 2.648517 H 0.558402 -4.404254 3.260203 Methylamine-30water-NPT-pos-1_06276 FINAL SINGLE POINT ENERGY -95.741699813174 Magnitude (Debye) : 1.65483 N 1.113952 -2.754392 4.452704 H 1.337935 -1.787863 4.299926 H 0.163655 -2.666334 4.760775 C 0.941676 -3.384832 3.118295 H 0.284981 -2.784203 2.501594 H 1.896064 -3.404666 2.672613 H 0.567500 -4.407100 3.247495 Methylamine-30water-NPT-pos-1_06277 FINAL SINGLE POINT ENERGY -95.742789904690 Magnitude (Debye) : 1.60399 N 1.109792 -2.757397 4.452421 H 1.350892 -1.779994 4.306680 H 0.156771 -2.692384 4.769156 C 0.943896 -3.378379 3.122917 H 0.290484 -2.799346 2.477457 H 1.902444 -3.418262 2.689856 H 0.578333 -4.406292 3.235355 Methylamine-30water-NPT-pos-1_06278 FINAL SINGLE POINT ENERGY -95.743716597540 Magnitude (Debye) : 1.54260 N 1.105229 -2.760349 4.451787 H 1.367978 -1.773653 4.311555 H 0.145719 -2.719092 4.783834 C 0.945974 -3.372070 3.128039 H 0.293754 -2.813583 2.454464 H 1.920425 -3.433639 2.699732 H 0.590160 -4.401952 3.224626 Methylamine-30water-NPT-pos-1_06279 FINAL SINGLE POINT ENERGY -95.743650118654 Magnitude (Debye) : 1.47690 N 1.100164 -2.762944 4.450955 H 1.386090 -1.773623 4.315775 H 0.134641 -2.744895 4.802952 C 0.948245 -3.366031 3.133204 H 0.296259 -2.826745 2.434225 H 1.945688 -3.449576 2.704034 H 0.601975 -4.395246 3.216133 Methylamine-30water-NPT-pos-1_06280 FINAL SINGLE POINT ENERGY -95.742694697272 Magnitude (Debye) : 1.41246 N 1.094480 -2.765031 4.450121 H 1.402605 -1.782408 4.320304 H 0.127921 -2.768197 4.824168 C 0.951199 -3.360353 3.137881 H 0.299576 -2.838689 2.418276 H 1.971534 -3.464519 2.705623 H 0.612704 -4.388000 3.210566 Methylamine-30water-NPT-pos-1_06281 FINAL SINGLE POINT ENERGY -95.741761665212 Magnitude (Debye) : 1.35235 N 1.088123 -2.766648 4.449481 H 1.415891 -1.799555 4.325756 H 0.128482 -2.787560 4.845355 C 0.955258 -3.355146 3.141613 H 0.304913 -2.849066 2.407709 H 1.991885 -3.476882 2.707150 H 0.621406 -4.382087 3.208395 Methylamine-30water-NPT-pos-1_06282 FINAL SINGLE POINT ENERGY -95.741493240071 Magnitude (Debye) : 1.29711 N 1.081134 -2.768010 4.449202 H 1.425595 -1.821699 4.332383 H 0.136946 -2.801900 4.865077 C 0.960658 -3.350570 3.144102 H 0.312803 -2.857238 2.402897 H 2.002883 -3.485345 2.710409 H 0.627465 -4.378755 3.209802 Methylamine-30water-NPT-pos-1_06283 FINAL SINGLE POINT ENERGY -95.741817067918 Magnitude (Debye) : 1.24651 N 1.073666 -2.769444 4.449390 H 1.432627 -1.843298 4.340137 H 0.151427 -2.810650 4.882893 C 0.967426 -3.346846 3.145241 H 0.322989 -2.862320 2.403393 H 2.003353 -3.489052 2.716168 H 0.630689 -4.378178 3.214649 Methylamine-30water-NPT-pos-1_06284 FINAL SINGLE POINT ENERGY -95.742315670475 Magnitude (Debye) : 1.20164 N 1.065995 -2.771284 4.450079 H 1.438621 -1.858448 4.348836 H 0.167815 -2.813813 4.899448 C 0.975372 -3.344242 3.145123 H 0.334509 -2.863332 2.408021 H 1.994865 -3.487728 2.724144 H 0.631306 -4.379447 3.222471 Methylamine-30water-NPT-pos-1_06285 FINAL SINGLE POINT ENERGY -95.742594858919 Magnitude (Debye) : 1.16515 N 1.058528 -2.773688 4.451242 H 1.444785 -1.863591 4.358411 H 0.180808 -2.811860 4.916149 C 0.984092 -3.343010 3.144025 H 0.345965 -2.859409 2.415183 H 1.981676 -3.481749 2.733029 H 0.629857 -4.380987 3.232502 Methylamine-30water-NPT-pos-1_06286 FINAL SINGLE POINT ENERGY -95.742469445372 Magnitude (Debye) : 1.13927 N 1.051730 -2.776532 4.452836 H 1.450827 -1.859443 4.369018 H 0.185935 -2.805470 4.934187 C 0.992977 -3.343305 3.142356 H 0.355977 -2.850077 2.423327 H 1.970260 -3.472092 2.740642 H 0.627046 -4.381159 3.243714 Methylamine-30water-NPT-pos-1_06287 FINAL SINGLE POINT ENERGY -95.742183630290 Magnitude (Debye) : 1.12449 N 1.045951 -2.779464 4.454895 H 1.455000 -1.850284 4.380877 H 0.181806 -2.795294 4.953210 C 1.001323 -3.345124 3.140544 H 0.363712 -2.835515 2.431427 H 1.967667 -3.460049 2.744554 H 0.623587 -4.378805 3.254905 Methylamine-30water-NPT-pos-1_06288 FINAL SINGLE POINT ENERGY -95.742187368823 Magnitude (Debye) : 1.12083 N 1.041296 -2.782084 4.457574 H 1.455154 -1.841395 4.393997 H 0.170718 -2.781963 4.970808 C 1.008569 -3.348300 3.138891 H 0.369235 -2.816702 2.439255 H 1.978372 -3.446735 2.743320 H 0.620093 -4.373625 3.264815 Methylamine-30water-NPT-pos-1_06289 FINAL SINGLE POINT ENERGY -95.742362927897 Magnitude (Debye) : 1.12938 N 1.037664 -2.784092 4.461094 H 1.449821 -1.836791 4.408041 H 0.156995 -2.766269 4.983423 C 1.014552 -3.352524 3.137478 H 0.373497 -2.795340 2.447269 H 2.001447 -3.432769 2.737594 H 0.616973 -4.366317 3.272277 Methylamine-30water-NPT-pos-1_06290 FINAL SINGLE POINT ENERGY -95.742158944385 Magnitude (Debye) : 1.15165 N 1.034856 -2.785358 4.465637 H 1.438804 -1.838111 4.422358 H 0.144672 -2.749253 4.987838 C 1.019526 -3.357371 3.136197 H 0.377942 -2.773534 2.456228 H 2.030949 -3.418469 2.729940 H 0.614372 -4.358478 3.276351 Methylamine-30water-NPT-pos-1_06291 FINAL SINGLE POINT ENERGY -95.741473957770 Magnitude (Debye) : 1.18802 N 1.032674 -2.785949 4.471268 H 1.423317 -1.844326 4.436091 H 0.136015 -2.732142 4.982216 C 1.023935 -3.362340 3.134887 H 0.383961 -2.753370 2.466749 H 2.059158 -3.404242 2.723518 H 0.612192 -4.352213 3.276403 Methylamine-30water-NPT-pos-1_06292 FINAL SINGLE POINT ENERGY -95.740704682506 Magnitude (Debye) : 1.23718 N 1.030957 -2.786113 4.477907 H 1.405794 -1.852046 4.448299 H 0.130969 -2.716172 4.966470 C 1.028204 -3.366930 3.133462 H 0.392441 -2.736514 2.478984 H 2.079598 -3.390739 2.720889 H 0.610246 -4.349476 3.272105 Methylamine-30water-NPT-pos-1_06293 FINAL SINGLE POINT ENERGY -95.740359686427 Magnitude (Debye) : 1.29663 N 1.029636 -2.786224 4.485350 H 1.389289 -1.856624 4.458108 H 0.127211 -2.702392 4.942164 C 1.032618 -3.370756 3.131972 H 0.403515 -2.723930 2.492479 H 2.088483 -3.378758 2.723492 H 0.608520 -4.351333 3.263375 Methylamine-30water-NPT-pos-1_06294 FINAL SINGLE POINT ENERGY -95.740727884993 Magnitude (Debye) : 1.36285 N 1.028762 -2.786634 4.493330 H 1.376437 -1.854305 4.464840 H 0.120834 -2.691481 4.911962 C 1.037282 -3.373625 3.130611 H 0.416498 -2.715744 2.506201 H 2.085114 -3.369096 2.731536 H 0.607370 -4.357480 3.250330 Methylamine-30water-NPT-pos-1_06295 FINAL SINGLE POINT ENERGY -95.741485330219 Magnitude (Debye) : 1.43116 N 1.028473 -2.787513 4.501587 H 1.368406 -1.844520 4.468125 H 0.107970 -2.683684 4.878629 C 1.042109 -3.375546 3.129697 H 0.430014 -2.711263 2.518699 H 2.071964 -3.362406 2.744011 H 0.607516 -4.366314 3.233290 Methylamine-30water-NPT-pos-1_06296 FINAL SINGLE POINT ENERGY -95.741741225562 Magnitude (Debye) : 1.49636 N 1.028853 -2.788775 4.509934 H 1.364617 -1.830464 4.467974 H 0.087107 -2.678951 4.843960 C 1.046805 -3.376675 3.129617 H 0.442310 -2.709201 2.528399 H 2.054572 -3.359091 2.758771 H 0.609803 -4.375523 3.212821 Methylamine-30water-NPT-pos-1_06297 FINAL SINGLE POINT ENERGY -95.741030331997 Magnitude (Debye) : 1.55403 N 1.029777 -2.790176 4.518261 H 1.363436 -1.817324 4.464779 H 0.060535 -2.677181 4.808504 C 1.050921 -3.377210 3.130752 H 0.451760 -2.708128 2.534017 H 2.040702 -3.359242 2.772870 H 0.614867 -4.382878 3.189767 Methylamine-30water-NPT-pos-1_06298 FINAL SINGLE POINT ENERGY -95.740164328338 Magnitude (Debye) : 1.60169 N 1.030907 -2.791473 4.526480 H 1.363132 -1.809843 4.459241 H 0.033471 -2.678290 4.772326 C 1.054022 -3.377295 3.133368 H 0.457439 -2.707018 2.534991 H 2.037836 -3.362664 2.783493 H 0.622895 -4.386893 3.165219 Methylamine-30water-NPT-pos-1_06299 FINAL SINGLE POINT ENERGY -95.740091172935 Magnitude (Debye) : 1.63895 N 1.031821 -2.792542 4.534455 H 1.362536 -1.810727 4.452222 H 0.011663 -2.682101 4.735945 C 1.055973 -3.376953 3.137492 H 0.459509 -2.705629 2.531722 H 2.049287 -3.368971 2.789318 H 0.633531 -4.387179 3.140417 Methylamine-30water-NPT-pos-1_06300 FINAL SINGLE POINT ENERGY -95.740384737830 Magnitude (Debye) : 1.66696 N 1.032144 -2.793427 4.541979 H 1.361334 -1.820046 4.444581 H -0.000713 -2.688228 4.700695 C 1.057114 -3.376084 3.142869 H 0.459179 -2.704478 2.525486 H 2.072049 -3.377613 2.791214 H 0.645940 -4.384460 3.116614 Methylamine-30water-NPT-pos-1_06301 FINAL SINGLE POINT ENERGY -95.739994937778 Magnitude (Debye) : 1.68746 N 1.031624 -2.794337 4.548802 H 1.360110 -1.835275 4.437021 H -0.002165 -2.696042 4.668544 C 1.058101 -3.374527 3.149066 H 0.458255 -2.704466 2.518056 H 2.098825 -3.387824 2.791517 H 0.658981 -4.380265 3.094964 Methylamine-30water-NPT-pos-1_06302 FINAL SINGLE POINT ENERGY -95.738708930973 Magnitude (Debye) : 1.70176 N 1.030181 -2.795614 4.554681 H 1.360158 -1.851950 4.430011 H 0.005747 -2.704684 4.641728 C 1.059610 -3.372158 3.155630 H 0.458546 -2.706392 2.511223 H 2.121926 -3.398626 2.792722 H 0.671455 -4.376367 3.076465 Methylamine-30water-NPT-pos-1_06303 FINAL SINGLE POINT ENERGY -95.737226968770 Magnitude (Debye) : 1.71023 N 1.027947 -2.797637 4.559435 H 1.362976 -1.865153 4.423860 H 0.018536 -2.713118 4.622370 C 1.062143 -3.368979 3.162199 H 0.461386 -2.710586 2.506380 H 2.135843 -3.408958 2.796668 H 0.682373 -4.374120 3.061971 Methylamine-30water-NPT-pos-1_06304 FINAL SINGLE POINT ENERGY -95.736479522103 Magnitude (Debye) : 1.71258 N 1.025262 -2.800661 4.562954 H 1.369439 -1.871708 4.418975 H 0.029711 -2.720214 4.612137 C 1.065959 -3.365151 3.168536 H 0.467384 -2.716743 2.504264 H 2.138099 -3.417814 2.804272 H 0.691131 -4.373947 3.052234 Methylamine-30water-NPT-pos-1_06305 FINAL SINGLE POINT ENERGY -95.736900574446 Magnitude (Debye) : 1.70825 N 1.022572 -2.804692 4.565188 H 1.379080 -1.871793 4.416126 H 0.033070 -2.724920 4.611991 C 1.071059 -3.360976 3.174533 H 0.476353 -2.723933 2.504847 H 2.129329 -3.424388 2.815497 H 0.697525 -4.375246 3.047911 Methylamine-30water-NPT-pos-1_06306 FINAL SINGLE POINT ENERGY -95.737978110718 Magnitude (Debye) : 1.69639 N 1.020193 -2.809490 4.566142 H 1.390105 -1.868577 4.416419 H 0.025974 -2.726525 4.622066 C 1.077194 -3.356823 3.180204 H 0.487411 -2.730759 2.507405 H 2.113204 -3.428190 2.829371 H 0.701637 -4.376724 3.049498 Methylamine-30water-NPT-pos-1_06307 FINAL SINGLE POINT ENERGY -95.738699972828 Magnitude (Debye) : 1.67575 N 1.018132 -2.814696 4.565894 H 1.400146 -1.866263 4.420962 H 0.011129 -2.724886 4.641633 C 1.083870 -3.353045 3.185671 H 0.499235 -2.735646 2.510760 H 2.096107 -3.429156 2.844074 H 0.703673 -4.376942 3.057206 Methylamine-30water-NPT-pos-1_06308 FINAL SINGLE POINT ENERGY -95.738940814359 Magnitude (Debye) : 1.64522 N 1.016141 -2.819962 4.564615 H 1.407185 -1.868166 4.430510 H -0.005039 -2.720462 4.669113 C 1.090434 -3.349901 3.191106 H 0.510465 -2.737234 2.513673 H 2.085889 -3.427643 2.857315 H 0.703859 -4.374793 3.070854 Methylamine-30water-NPT-pos-1_06309 FINAL SINGLE POINT ENERGY -95.739762608284 Magnitude (Debye) : 1.60476 N 1.013906 -2.825038 4.562563 H 1.410174 -1.875680 4.445280 H -0.015743 -2.714166 4.702252 C 1.096284 -3.347516 3.196627 H 0.520168 -2.734774 2.515292 H 2.088959 -3.424223 2.867254 H 0.702398 -4.369802 3.089799 Methylamine-30water-NPT-pos-1_06310 FINAL SINGLE POINT ENERGY -95.741613799291 Magnitude (Debye) : 1.55615 N 1.011199 -2.829799 4.560053 H 1.409292 -1.888011 4.464939 H -0.016313 -2.707159 4.738472 C 1.101148 -3.345879 3.202177 H 0.528173 -2.728378 2.515447 H 2.106730 -3.419361 2.873619 H 0.699470 -4.362242 3.112947 Methylamine-30water-NPT-pos-1_06311 FINAL SINGLE POINT ENERGY -95.743389098005 Magnitude (Debye) : 1.50275 N 1.007953 -2.834252 4.557430 H 1.405909 -1.902449 4.488738 H -0.005231 -2.700667 4.775309 C 1.105181 -3.344869 3.207513 H 0.535079 -2.718998 2.514668 H 2.134626 -3.413306 2.877968 H 0.695224 -4.353101 3.138834 Methylamine-30water-NPT-pos-1_06312 FINAL SINGLE POINT ENERGY -95.743863380832 Magnitude (Debye) : 1.44833 N 1.004293 -2.838497 4.555038 H 1.402216 -1.915225 4.515711 H 0.015661 -2.695805 4.810853 C 1.108781 -3.344295 3.212317 H 0.541949 -2.708150 2.513918 H 2.164812 -3.406304 2.882750 H 0.689769 -4.343868 3.165772 Methylamine-30water-NPT-pos-1_06313 FINAL SINGLE POINT ENERGY -95.742952118175 Magnitude (Debye) : 1.39570 N 1.000553 -2.842642 4.553178 H 1.400462 -1.923068 4.544863 H 0.041438 -2.693397 4.844132 C 1.112334 -3.343944 3.216316 H 0.549867 -2.697498 2.514187 H 2.189760 -3.398816 2.890148 H 0.683229 -4.336092 3.192017 Methylamine-30water-NPT-pos-1_06314 FINAL SINGLE POINT ENERGY -95.741460098892 Magnitude (Debye) : 1.34631 N 0.997260 -2.846688 4.552080 H 1.402017 -1.924921 4.575204 H 0.065177 -2.693864 4.875201 C 1.116073 -3.343643 3.219360 H 0.559563 -2.688454 2.516130 H 2.204314 -3.391532 2.901458 H 0.675862 -4.330836 3.215913 Methylamine-30water-NPT-pos-1_06315 FINAL SINGLE POINT ENERGY -95.740354342997 Magnitude (Debye) : 1.30084 N 0.994978 -2.850464 4.551931 H 1.406841 -1.922608 4.605629 H 0.080376 -2.697343 4.904603 C 1.120029 -3.343310 3.221434 H 0.571207 -2.681897 2.519843 H 2.206349 -3.385296 2.916949 H 0.668168 -4.328274 3.235990 Methylamine-30water-NPT-pos-1_06316 FINAL SINGLE POINT ENERGY -95.739913444297 Magnitude (Debye) : 1.25979 N 0.994067 -2.853676 4.552942 H 1.413734 -1.919800 4.634854 H 0.084053 -2.704045 4.932190 C 1.124030 -3.342957 3.222665 H 0.584348 -2.678029 2.524801 H 2.196910 -3.380992 2.935908 H 0.660887 -4.327666 3.251022 Methylamine-30water-NPT-pos-1_06317 FINAL SINGLE POINT ENERGY -95.739560358441 Magnitude (Debye) : 1.22375 N 0.994525 -2.856024 4.555387 H 1.421082 -1.920169 4.661539 H 0.078116 -2.714446 4.956246 C 1.127709 -3.342669 3.223305 H 0.597996 -2.676367 2.529956 H 2.180200 -3.379466 2.956747 H 0.654826 -4.327711 3.260079 Methylamine-30water-NPT-pos-1_06318 FINAL SINGLE POINT ENERGY -95.738950829081 Magnitude (Debye) : 1.19323 N 0.996057 -2.857313 4.559531 H 1.427572 -1.925944 4.684545 H 0.067668 -2.728991 4.973955 C 1.130538 -3.342545 3.223689 H 0.610850 -2.675892 2.533975 H 2.163134 -3.381450 2.977224 H 0.650616 -4.327091 3.262599 Methylamine-30water-NPT-pos-1_06319 FINAL SINGLE POINT ENERGY -95.738872959752 Magnitude (Debye) : 1.16854 N 0.998257 -2.857541 4.565512 H 1.432636 -1.937203 4.703165 H 0.058089 -2.747661 4.982719 C 1.131963 -3.342634 3.224170 H 0.621661 -2.675366 2.535611 H 2.153602 -3.387493 2.994974 H 0.648490 -4.324953 3.258438 Methylamine-30water-NPT-pos-1_06320 FINAL SINGLE POINT ENERGY -95.740259403642 Magnitude (Debye) : 1.15004 N 1.000747 -2.856922 4.573261 H 1.436635 -1.951773 4.717272 H 0.053036 -2.769822 4.981211 C 1.131671 -3.342900 3.225022 H 0.629661 -2.673746 2.534132 H 2.156957 -3.397842 3.008360 H 0.648178 -4.321218 3.247898 Methylamine-30water-NPT-pos-1_06321 FINAL SINGLE POINT ENERGY -95.742506712754 Magnitude (Debye) : 1.13882 N 1.003269 -2.855859 4.582504 H 1.440735 -1.965708 4.727322 H 0.053592 -2.794319 4.969834 C 1.129837 -3.343227 3.226368 H 0.634864 -2.670548 2.529657 H 2.172704 -3.412279 3.017102 H 0.648950 -4.316624 3.231693 Methylamine-30water-NPT-pos-1_06322 FINAL SINGLE POINT ENERGY -95.743987296028 Magnitude (Debye) : 1.13662 N 1.005749 -2.854850 4.592823 H 1.446334 -1.974571 4.734135 H 0.058080 -2.819685 4.950676 C 1.127083 -3.343450 3.228198 H 0.638075 -2.665966 2.523228 H 2.194820 -3.430022 3.022065 H 0.649784 -4.312453 3.210871 Methylamine-30water-NPT-pos-1_06323 FINAL SINGLE POINT ENERGY -95.743969331888 Magnitude (Debye) : 1.14488 N 1.008341 -2.854324 4.603732 H 1.454053 -1.975429 4.738466 H 0.062510 -2.844352 4.927045 C 1.124174 -3.343414 3.230421 H 0.640589 -2.660686 2.516553 H 2.215310 -3.449846 3.024484 H 0.649654 -4.309949 3.186701 Methylamine-30water-NPT-pos-1_06324 FINAL SINGLE POINT ENERGY -95.743022852470 Magnitude (Debye) : 1.16420 N 1.011372 -2.854490 4.614784 H 1.462876 -1.968452 4.740659 H 0.062144 -2.866844 4.902511 C 1.121747 -3.343028 3.232925 H 0.643761 -2.655524 2.511544 H 2.227512 -3.470337 3.025395 H 0.647837 -4.309646 3.160590 Methylamine-30water-NPT-pos-1_06325 FINAL SINGLE POINT ENERGY -95.742030654271 Magnitude (Debye) : 1.19461 N 1.015142 -2.855342 4.625652 H 1.470281 -1.956700 4.740672 H 0.054219 -2.885834 4.879745 C 1.120189 -3.342315 3.235606 H 0.648637 -2.651049 2.509845 H 2.227581 -3.490144 3.025434 H 0.644090 -4.310963 3.134051 Methylamine-30water-NPT-pos-1_06326 FINAL SINGLE POINT ENERGY -95.741304081646 Magnitude (Debye) : 1.23596 N 1.019688 -2.856769 4.636141 H 1.473307 -1.944334 4.738372 H 0.040090 -2.900077 4.859948 C 1.119622 -3.341400 3.238389 H 0.655726 -2.647331 2.512476 H 2.214803 -3.508173 3.024836 H 0.638598 -4.312331 3.108675 Methylamine-30water-NPT-pos-1_06327 FINAL SINGLE POINT ENERGY -95.740644062471 Magnitude (Debye) : 1.28770 N 1.024751 -2.858673 4.646126 H 1.469701 -1.934765 4.733777 H 0.024643 -2.908416 4.843294 C 1.119926 -3.340462 3.241243 H 0.664928 -2.643819 2.519646 H 2.191558 -3.523755 3.023430 H 0.631706 -4.311761 3.086047 Methylamine-30water-NPT-pos-1_06328 FINAL SINGLE POINT ENERGY -95.739876896471 Magnitude (Debye) : 1.34815 N 1.029918 -2.861021 4.655473 H 1.458559 -1.929629 4.727127 H 0.013587 -2.910008 4.829745 C 1.120767 -3.339656 3.244195 H 0.675586 -2.639374 2.530757 H 2.163143 -3.536808 3.020631 H 0.623629 -4.307537 3.067598 Methylamine-30water-NPT-pos-1_06329 FINAL SINGLE POINT ENERGY -95.739224632494 Magnitude (Debye) : 1.41396 N 1.034791 -2.863840 4.664019 H 1.440471 -1.928530 4.718846 H 0.010987 -2.904602 4.819502 C 1.121655 -3.339059 3.247343 H 0.686686 -2.632483 2.544608 H 2.137041 -3.547918 3.015491 H 0.614256 -4.298736 3.054450 Methylamine-30water-NPT-pos-1_06330 FINAL SINGLE POINT ENERGY -95.739290900763 Magnitude (Debye) : 1.48048 N 1.039107 -2.867216 4.671593 H 1.417296 -1.929308 4.709460 H 0.018027 -2.892692 4.813087 C 1.122096 -3.338656 3.250824 H 0.697177 -2.621644 2.559793 H 2.120835 -3.558094 3.007021 H 0.603116 -4.285478 3.047290 Methylamine-30water-NPT-pos-1_06331 FINAL SINGLE POINT ENERGY -95.740329973916 Magnitude (Debye) : 1.54317 N 1.042803 -2.871251 4.678059 H 1.391668 -1.928879 4.699493 H 0.032655 -2.875503 4.811247 C 1.121845 -3.338369 3.254749 H 0.706360 -2.605895 2.575204 H 2.118783 -3.568086 2.994894 H 0.589486 -4.268884 3.046303 Methylamine-30water-NPT-pos-1_06332 FINAL SINGLE POINT ENERGY -95.741510718465 Magnitude (Debye) : 1.59865 N 1.046054 -2.875982 4.683327 H 1.366288 -1.924665 4.689381 H 0.049973 -2.854798 4.814803 C 1.121063 -3.338100 3.259107 H 0.714157 -2.585279 2.590412 H 2.129379 -3.577726 2.980078 H 0.572588 -4.250764 3.051173 Methylamine-30water-NPT-pos-1_06333 FINAL SINGLE POINT ENERGY -95.741847539636 Magnitude (Debye) : 1.64459 N 1.049204 -2.881290 4.687362 H 1.343289 -1.916091 4.679457 H 0.063798 -2.832559 4.824427 C 1.120204 -3.337730 3.263752 H 0.721112 -2.561010 2.605733 H 2.146444 -3.586013 2.964711 H 0.551860 -4.233066 3.061169 Methylamine-30water-NPT-pos-1_06334 FINAL SINGLE POINT ENERGY -95.741292652285 Magnitude (Debye) : 1.67916 N 1.052570 -2.886883 4.690192 H 1.324031 -1.905074 4.670043 H 0.069615 -2.810753 4.840314 C 1.119731 -3.337131 3.268464 H 0.728115 -2.535219 2.621931 H 2.162503 -3.591817 2.951299 H 0.527254 -4.217217 3.075310 Methylamine-30water-NPT-pos-1_06335 FINAL SINGLE POINT ENERGY -95.740285608045 Magnitude (Debye) : 1.70120 N 1.056223 -2.892346 4.691917 H 1.309321 -1.895087 4.661521 H 0.067308 -2.791349 4.861815 C 1.119905 -3.336192 3.273020 H 0.736016 -2.510387 2.639740 H 2.171500 -3.594466 2.941953 H 0.499490 -4.203589 3.092542 Methylamine-30water-NPT-pos-1_06336 FINAL SINGLE POINT ENERGY -95.739182281166 Magnitude (Debye) : 1.71073 N 1.059954 -2.897240 4.692707 H 1.299721 -1.889564 4.654335 H 0.061109 -2.776399 4.887344 C 1.120708 -3.334856 3.277244 H 0.745321 -2.488719 2.659445 H 2.169964 -3.593958 2.937986 H 0.470105 -4.191401 3.111828 Methylamine-30water-NPT-pos-1_06337 FINAL SINGLE POINT ENERGY -95.738265181345 Magnitude (Debye) : 1.70900 N 1.063437 -2.901200 4.692770 H 1.295723 -1.890635 4.648913 H 0.056876 -2.767834 4.914720 C 1.121870 -3.333112 3.281038 H 0.756043 -2.471647 2.680643 H 2.157320 -3.590982 2.939750 H 0.441192 -4.179129 3.132135 Methylamine-30water-NPT-pos-1_06338 FINAL SINGLE POINT ENERGY -95.737642266409 Magnitude (Debye) : 1.69764 N 1.066411 -2.904009 4.692323 H 1.297807 -1.898487 4.645609 H 0.059335 -2.767066 4.941716 C 1.122909 -3.330976 3.284407 H 0.767688 -2.459549 2.702210 H 2.135958 -3.586905 2.946567 H 0.414905 -4.165205 3.152385 Methylamine-30water-NPT-pos-1_06339 FINAL SINGLE POINT ENERGY -95.737065631273 Magnitude (Debye) : 1.67730 N 1.068771 -2.905646 4.691583 H 1.306412 -1.911301 4.644682 H 0.070659 -2.774700 4.966561 C 1.123201 -3.328466 3.287489 H 0.779354 -2.451702 2.722428 H 2.111109 -3.583746 2.956745 H 0.392939 -4.148648 3.171452 Methylamine-30water-NPT-pos-1_06340 FINAL SINGLE POINT ENERGY -95.736438860881 Magnitude (Debye) : 1.64698 N 1.070610 -2.906279 4.690760 H 1.321871 -1.925723 4.646326 H 0.090063 -2.790422 4.988319 C 1.122082 -3.325585 3.290533 H 0.789942 -2.446495 2.739258 H 2.089933 -3.583970 2.967857 H 0.376126 -4.129459 3.188217 Methylamine-30water-NPT-pos-1_06341 FINAL SINGLE POINT ENERGY -95.736291856987 Magnitude (Debye) : 1.60492 N 1.072226 -2.906193 4.690032 H 1.344199 -1.937999 4.650731 H 0.113920 -2.813051 5.007140 C 1.119057 -3.322326 3.293808 H 0.798452 -2.441943 2.750732 H 2.079014 -3.589822 2.977574 H 0.364223 -4.108735 3.201652 Methylamine-30water-NPT-pos-1_06342 FINAL SINGLE POINT ENERGY -95.736965745751 Magnitude (Debye) : 1.55047 N 1.074092 -2.905653 4.689503 H 1.372725 -1.945614 4.658140 H 0.136568 -2.840781 5.024277 C 1.114069 -3.318685 3.297461 H 0.804332 -2.436430 2.755411 H 2.080758 -3.602286 2.984828 H 0.355927 -4.088515 3.210902 Methylamine-30water-NPT-pos-1_06343 FINAL SINGLE POINT ENERGY -95.737945693646 Magnitude (Debye) : 1.48581 N 1.076736 -2.904779 4.689213 H 1.405719 -1.948569 4.668854 H 0.152371 -2.871592 5.041532 C 1.107588 -3.314665 3.301430 H 0.807687 -2.429408 2.752795 H 2.091748 -3.620440 2.990293 H 0.349202 -4.071343 3.215359 Methylamine-30water-NPT-pos-1_06344 FINAL SINGLE POINT ENERGY -95.738552904175 Magnitude (Debye) : 1.41572 N 1.080515 -2.903528 4.689200 H 1.440411 -1.949218 4.683105 H 0.158812 -2.903587 5.060047 C 1.100368 -3.310271 3.305481 H 0.809240 -2.421649 2.743490 H 2.104915 -3.641890 2.995620 H 0.341953 -4.059497 3.214742 Methylamine-30water-NPT-pos-1_06345 FINAL SINGLE POINT ENERGY -95.738582034769 Magnitude (Debye) : 1.34552 N 1.085442 -2.901790 4.689566 H 1.473562 -1.950792 4.700891 H 0.158288 -2.934969 5.079299 C 1.093095 -3.305507 3.309300 H 0.810043 -2.414904 2.729042 H 2.113124 -3.663795 3.002312 H 0.332904 -4.054072 3.209177 Methylamine-30water-NPT-pos-1_06346 FINAL SINGLE POINT ENERGY -95.738404355385 Magnitude (Debye) : 1.27887 N 1.091240 -2.899509 4.690452 H 1.502278 -1.955779 4.721870 H 0.156596 -2.963864 5.097386 C 1.086173 -3.300420 3.312565 H 0.811123 -2.411161 2.711514 H 2.111383 -3.683674 3.011117 H 0.322190 -4.054398 3.199265 Methylamine-30water-NPT-pos-1_06347 FINAL SINGLE POINT ENERGY -95.738705195385 Magnitude (Debye) : 1.21760 N 1.097521 -2.896742 4.691971 H 1.524654 -1.964973 4.745414 H 0.159669 -2.988403 5.112256 C 1.079708 -3.295122 3.314995 H 0.813222 -2.411925 2.693015 H 2.097537 -3.699826 3.021934 H 0.311216 -4.058219 3.186086 Methylamine-30water-NPT-pos-1_06348 FINAL SINGLE POINT ENERGY -95.739760643154 Magnitude (Debye) : 1.16333 N 1.103948 -2.893669 4.694155 H 1.540102 -1.977219 4.770750 H 0.171191 -3.007068 5.122763 C 1.073574 -3.289775 3.316399 H 0.816676 -2.417754 2.675316 H 2.072312 -3.711552 3.033911 H 0.301867 -4.062535 3.171094 Methylamine-30water-NPT-pos-1_06349 FINAL SINGLE POINT ENERGY -95.740991181978 Magnitude (Debye) : 1.11886 N 1.110312 -2.890564 4.696947 H 1.549351 -1.989695 4.797134 H 0.191624 -3.019035 5.129174 C 1.067506 -3.284549 3.316726 H 0.821414 -2.428057 2.659583 H 2.039207 -3.719323 3.045575 H 0.295614 -4.064577 3.155938 Methylamine-30water-NPT-pos-1_06350 FINAL SINGLE POINT ENERGY -95.741412842670 Magnitude (Debye) : 1.08788 N 1.116587 -2.887731 4.700213 H 1.554050 -1.998740 4.823918 H 0.218015 -3.024381 5.133297 C 1.061160 -3.279559 3.316088 H 0.827015 -2.441128 2.646241 H 2.004165 -3.724844 3.054982 H 0.292915 -4.062506 3.142235 Methylamine-30water-NPT-pos-1_06351 FINAL SINGLE POINT ENERGY -95.740830492336 Magnitude (Debye) : 1.07323 N 1.122959 -2.885394 4.703745 H 1.555975 -2.001244 4.850440 H 0.244505 -3.024078 5.138240 C 1.054209 -3.274845 3.314735 H 0.832824 -2.454386 2.634971 H 1.974413 -3.730696 3.060053 H 0.292994 -4.055742 3.131363 Methylamine-30water-NPT-pos-1_06352 FINAL SINGLE POINT ENERGY -95.740337171963 Magnitude (Debye) : 1.07571 N 1.129757 -2.883610 4.707324 H 1.556146 -1.996109 4.875780 H 0.264233 -3.019618 5.147485 C 1.046503 -3.270389 3.312976 H 0.838138 -2.464873 2.624949 H 1.955970 -3.739232 3.059221 H 0.293953 -4.045000 3.124298 Methylamine-30water-NPT-pos-1_06353 FINAL SINGLE POINT ENERGY -95.740779167540 Magnitude (Debye) : 1.09438 N 1.137235 -2.882270 4.710833 H 1.554439 -1.984774 4.898575 H 0.272912 -3.012257 5.163055 C 1.038250 -3.266188 3.311073 H 0.842428 -2.470000 2.615324 H 1.950711 -3.751028 3.052165 H 0.293151 -4.032047 3.121526 Methylamine-30water-NPT-pos-1_06354 FINAL SINGLE POINT ENERGY -95.741344018226 Magnitude (Debye) : 1.12691 N 1.145328 -2.881186 4.714341 H 1.549995 -1.970368 4.917140 H 0.271722 -3.002437 5.183910 C 1.030011 -3.262271 3.309151 H 0.845494 -2.468333 2.605844 H 1.955494 -3.764271 3.040006 H 0.287855 -4.019143 3.123063 Methylamine-30water-NPT-pos-1_06355 FINAL SINGLE POINT ENERGY -95.741041771209 Magnitude (Debye) : 1.16900 N 1.153662 -2.880163 4.718037 H 1.541995 -1.956224 4.929810 H 0.266320 -2.990029 5.206321 C 1.022459 -3.258652 3.307187 H 0.847456 -2.460019 2.597246 H 1.964235 -3.775753 3.024730 H 0.276085 -4.008165 3.128617 Methylamine-30water-NPT-pos-1_06356 FINAL SINGLE POINT ENERGY -95.740263135811 Magnitude (Debye) : 1.21526 N 1.161765 -2.879039 4.722084 H 1.530272 -1.944677 4.935301 H 0.263186 -2.975008 5.225863 C 1.016102 -3.255299 3.305062 H 0.848581 -2.446614 2.591149 H 1.970741 -3.782394 3.008417 H 0.257399 -3.999737 3.137798 Methylamine-30water-NPT-pos-1_06357 FINAL SINGLE POINT ENERGY -95.740026692092 Magnitude (Debye) : 1.26160 N 1.169246 -2.877712 4.726519 H 1.515543 -1.936471 4.932956 H 0.266780 -2.957866 5.239153 C 1.011148 -3.252173 3.302645 H 0.849078 -2.430399 2.589496 H 1.970443 -3.782221 2.992759 H 0.233193 -3.992892 3.150242 Methylamine-30water-NPT-pos-1_06358 FINAL SINGLE POINT ENERGY -95.740733135587 Magnitude (Debye) : 1.30713 N 1.175890 -2.876160 4.731235 H 1.499331 -1.930681 4.922802 H 0.278438 -2.939639 5.244683 C 1.007515 -3.249255 3.299882 H 0.848972 -2.413605 2.593912 H 1.961039 -3.774697 2.978846 H 0.206275 -3.985527 3.165563 Methylamine-30water-NPT-pos-1_06359 FINAL SINGLE POINT ENERGY -95.741817028727 Magnitude (Debye) : 1.35371 N 1.181694 -2.874438 4.736011 H 1.483663 -1.925126 4.905449 H 0.296226 -2.921725 5.243046 C 1.004899 -3.246533 3.296862 H 0.848069 -2.397809 2.605247 H 1.942682 -3.760769 2.967055 H 0.179956 -3.975320 3.183218 Methylamine-30water-NPT-pos-1_06360 FINAL SINGLE POINT ENERGY -95.742291224249 Magnitude (Debye) : 1.40377 N 1.186879 -2.872632 4.740540 H 1.470571 -1.917334 4.881854 H 0.315291 -2.905605 5.236793 C 1.002844 -3.243954 3.293838 H 0.845987 -2.383608 2.623378 H 1.918040 -3.742824 2.956922 H 0.157138 -3.960562 3.202430 Methylamine-30water-NPT-pos-1_06361 FINAL SINGLE POINT ENERGY -95.741775968767 Magnitude (Debye) : 1.45766 N 1.191842 -2.870778 4.744489 H 1.461536 -1.905879 4.853075 H 0.329125 -2.892489 5.229686 C 1.000800 -3.241393 3.291211 H 0.842232 -2.370556 2.647234 H 1.892089 -3.724479 2.947080 H 0.139665 -3.940645 3.222208 Methylamine-30water-NPT-pos-1_06362 FINAL SINGLE POINT ENERGY -95.741003279169 Magnitude (Debye) : 1.51238 N 1.196977 -2.868804 4.747590 H 1.457098 -1.891396 4.820230 H 0.332378 -2.883001 5.225009 C 0.998226 -3.238649 3.289463 H 0.836300 -2.357372 2.675026 H 1.871020 -3.709869 2.935506 H 0.127988 -3.916223 3.241446 Methylamine-30water-NPT-pos-1_06363 FINAL SINGLE POINT ENERGY -95.740707011101 Magnitude (Debye) : 1.56293 N 1.202428 -2.866530 4.749737 H 1.456882 -1.876473 4.784649 H 0.324200 -2.877065 5.223634 C 0.994786 -3.235511 3.289024 H 0.827850 -2.342450 2.704636 H 1.859737 -3.702197 2.920399 H 0.121059 -3.889156 3.259045 Methylamine-30water-NPT-pos-1_06364 FINAL SINGLE POINT ENERGY -95.740366087398 Magnitude (Debye) : 1.60486 N 1.207995 -2.863729 4.750977 H 1.459972 -1.864475 4.748023 H 0.309013 -2.874048 5.223651 C 0.990556 -3.231837 3.290114 H 0.816871 -2.324601 2.734103 H 1.858973 -3.702119 2.901417 H 0.116510 -3.862239 3.274027 Methylamine-30water-NPT-pos-1_06365 FINAL SINGLE POINT ENERGY -95.739124906451 Magnitude (Debye) : 1.63560 N 1.213289 -2.860209 4.751392 H 1.465369 -1.858107 4.712328 H 0.293770 -2.873000 5.221949 C 0.986020 -3.227564 3.292664 H 0.803788 -2.303745 2.762000 H 1.864739 -3.707446 2.880158 H 0.111273 -3.838634 3.285625 Methylamine-30water-NPT-pos-1_06366 FINAL SINGLE POINT ENERGY -95.737248501858 Magnitude (Debye) : 1.65432 N 1.217942 -2.855887 4.751009 H 1.472346 -1.858439 4.679599 H 0.284614 -2.872862 5.216032 C 0.981783 -3.222670 3.296396 H 0.789409 -2.281180 2.787557 H 1.870748 -3.714479 2.859386 H 0.102727 -3.820956 3.293331 Methylamine-30water-NPT-pos-1_06367 FINAL SINGLE POINT ENERGY -95.735676133542 Magnitude (Debye) : 1.66150 N 1.221739 -2.850830 4.749796 H 1.480638 -1.864521 4.651663 H 0.284995 -2.872622 5.204941 C 0.978249 -3.217169 3.300961 H 0.774737 -2.259226 2.810461 H 1.871315 -3.719651 2.841830 H 0.090026 -3.810353 3.296916 Methylamine-30water-NPT-pos-1_06368 FINAL SINGLE POINT ENERGY -95.734839825073 Magnitude (Debye) : 1.65856 N 1.224663 -2.845253 4.747689 H 1.490485 -1.873552 4.629910 H 0.295016 -2.871419 5.189488 C 0.975468 -3.211140 3.306046 H 0.760735 -2.240479 2.830543 H 1.862934 -3.720462 2.829419 H 0.074684 -3.806144 3.296432 Methylamine-30water-NPT-pos-1_06369 FINAL SINGLE POINT ENERGY -95.734414062707 Magnitude (Debye) : 1.64779 N 1.226920 -2.839472 4.744611 H 1.502514 -1.881618 4.615167 H 0.311362 -2.868622 5.172172 C 0.973176 -3.204722 3.311428 H 0.748134 -2.227032 2.847521 H 1.844705 -3.715805 2.822953 H 0.059895 -3.806306 3.292247 Methylamine-30water-NPT-pos-1_06370 FINAL SINGLE POINT ENERGY -95.734048048876 Magnitude (Debye) : 1.63220 N 1.228915 -2.833803 4.740489 H 1.517403 -1.885041 4.607762 H 0.327911 -2.863839 5.156761 C 0.970914 -3.198060 3.316973 H 0.737310 -2.219931 2.860886 H 1.818317 -3.706022 2.821971 H 0.049125 -3.808399 3.285075 Methylamine-30water-NPT-pos-1_06371 FINAL SINGLE POINT ENERGY -95.733965702569 Magnitude (Debye) : 1.61457 N 1.231136 -2.828439 4.735285 H 1.535382 -1.881978 4.607728 H 0.337867 -2.856816 5.147197 C 0.968150 -3.191250 3.322640 H 0.728238 -2.218930 2.869898 H 1.787868 -3.692866 2.824700 H 0.044879 -3.810355 3.275929 Methylamine-30water-NPT-pos-1_06372 FINAL SINGLE POINT ENERGY -95.734484080546 Magnitude (Debye) : 1.59628 N 1.233910 -2.823388 4.729086 H 1.555828 -1.873292 4.614948 H 0.337544 -2.847244 5.145774 C 0.964364 -3.184300 3.328450 H 0.720520 -2.222542 2.873670 H 1.759277 -3.679222 2.828238 H 0.048044 -3.810938 3.266027 Methylamine-30water-NPT-pos-1_06373 FINAL SINGLE POINT ENERGY -95.735409489260 Magnitude (Debye) : 1.57710 N 1.237196 -2.818498 4.722175 H 1.577315 -1.862040 4.629046 H 0.329068 -2.834699 5.151841 C 0.959182 -3.177149 3.334422 H 0.713492 -2.228399 2.871319 H 1.738742 -3.668202 2.829369 H 0.057718 -3.809928 3.256634 Methylamine-30water-NPT-pos-1_06374 FINAL SINGLE POINT ENERGY -95.736466748640 Magnitude (Debye) : 1.55602 N 1.240655 -2.813534 4.714986 H 1.598105 -1.852006 4.649166 H 0.318910 -2.818877 5.162395 C 0.952548 -3.169741 3.340436 H 0.706438 -2.233947 2.862216 H 1.730239 -3.661601 2.826112 H 0.071410 -3.808147 3.248907 Methylamine-30water-NPT-pos-1_06375 FINAL SINGLE POINT ENERGY -95.737517213195 Magnitude (Debye) : 1.53239 N 1.243885 -2.808264 4.707988 H 1.616749 -1.846291 4.673855 H 0.314009 -2.799876 5.173871 C 0.944821 -3.162086 3.346145 H 0.698849 -2.237333 2.846322 H 1.733594 -3.658711 2.819020 H 0.085588 -3.807263 3.243750 Methylamine-30water-NPT-pos-1_06376 FINAL SINGLE POINT ENERGY -95.738505386408 Magnitude (Debye) : 1.50621 N 1.246597 -2.802529 4.701598 H 1.632527 -1.846439 4.701189 H 0.318963 -2.778279 5.183556 C 0.936653 -3.154242 3.351009 H 0.690581 -2.238090 2.824502 H 1.744975 -3.656736 2.810896 H 0.096632 -3.809262 3.241774 Methylamine-30water-NPT-pos-1_06377 FINAL SINGLE POINT ENERGY -95.739509237308 Magnitude (Debye) : 1.47759 N 1.248669 -2.796285 4.696137 H 1.645696 -1.852122 4.729023 H 0.335002 -2.755038 5.190237 C 0.928709 -3.146269 3.354444 H 0.681822 -2.237212 2.798588 H 1.759157 -3.652378 2.805228 H 0.102069 -3.815568 3.243362 Methylamine-30water-NPT-pos-1_06378 FINAL SINGLE POINT ENERGY -95.740412261439 Magnitude (Debye) : 1.44619 N 1.250159 -2.789615 4.691791 H 1.657488 -1.861281 4.755280 H 0.359871 -2.731254 5.194412 C 0.921433 -3.138245 3.355959 H 0.672881 -2.236562 2.771073 H 1.771517 -3.643145 2.804792 H 0.101526 -3.826176 3.248798 Methylamine-30water-NPT-pos-1_06379 FINAL SINGLE POINT ENERGY -95.740914605733 Magnitude (Debye) : 1.41196 N 1.251294 -2.782699 4.688589 H 1.669856 -1.870767 4.778161 H 0.388204 -2.707916 5.198256 C 0.914987 -3.130293 3.355243 H 0.663952 -2.238013 2.744581 H 1.778988 -3.627893 2.811004 H 0.096762 -3.839431 3.258287 Methylamine-30water-NPT-pos-1_06380 FINAL SINGLE POINT ENERGY -95.741186836766 Magnitude (Debye) : 1.37661 N 1.252414 -2.775744 4.686417 H 1.684882 -1.877483 4.796238 H 0.412871 -2.685661 5.205030 C 0.909301 -3.122573 3.352221 H 0.654954 -2.242737 2.721327 H 1.780378 -3.606875 2.823787 H 0.090759 -3.852630 3.271832 Methylamine-30water-NPT-pos-1_06381 FINAL SINGLE POINT ENERGY -95.741836930404 Magnitude (Debye) : 1.34359 N 1.253818 -2.768879 4.685114 H 1.703947 -1.879729 4.808399 H 0.427871 -2.664751 5.217469 C 0.904162 -3.115227 3.347072 H 0.645471 -2.250816 2.702723 H 1.776469 -3.581619 2.841620 H 0.086533 -3.862980 3.289074 Methylamine-30water-NPT-pos-1_06382 FINAL SINGLE POINT ENERGY -95.742706161852 Magnitude (Debye) : 1.31615 N 1.255573 -2.762066 4.684610 H 1.727061 -1.877952 4.813746 H 0.431668 -2.645356 5.235649 C 0.899275 -3.108319 3.340214 H 0.634777 -2.261154 2.689187 H 1.770002 -3.554727 2.861703 H 0.086264 -3.868419 3.309239 Methylamine-30water-NPT-pos-1_06383 FINAL SINGLE POINT ENERGY -95.742908951345 Magnitude (Debye) : 1.29585 N 1.257465 -2.755100 4.684968 H 1.752834 -1.874353 4.811634 H 0.427839 -2.627792 5.256374 C 0.894321 -3.101818 3.332250 H 0.621933 -2.271670 2.680148 H 1.765228 -3.529422 2.880416 H 0.090856 -3.868080 3.331203 Methylamine-30water-NPT-pos-1_06384 FINAL SINGLE POINT ENERGY -95.742432919284 Magnitude (Debye) : 1.28231 N 1.259162 -2.747714 4.686275 H 1.779088 -1.871693 4.801843 H 0.422357 -2.612403 5.274866 C 0.889076 -3.095628 3.323854 H 0.605984 -2.279778 2.674325 H 1.766524 -3.508671 2.894242 H 0.099821 -3.862509 3.353672 Methylamine-30water-NPT-pos-1_06385 FINAL SINGLE POINT ENERGY -95.742121719264 Magnitude (Debye) : 1.27391 N 1.260397 -2.739699 4.688519 H 1.803653 -1.872101 4.784742 H 0.420460 -2.599267 5.286981 C 0.883567 -3.089649 3.315622 H 0.586243 -2.283159 2.670275 H 1.776130 -3.494022 2.900982 H 0.111399 -3.853627 3.375371 Methylamine-30water-NPT-pos-1_06386 FINAL SINGLE POINT ENERGY -95.742272974771 Magnitude (Debye) : 1.26872 N 1.261054 -2.730986 4.691530 H 1.825000 -1.876373 4.761326 H 0.424974 -2.588024 5.290521 C 0.878156 -3.083808 3.307964 H 0.562613 -2.280601 2.667082 H 1.792496 -3.484930 2.900432 H 0.122953 -3.844396 3.395223 Methylamine-30water-NPT-pos-1_06387 FINAL SINGLE POINT ENERGY -95.742297364724 Magnitude (Debye) : 1.26533 N 1.261190 -2.721667 4.694975 H 1.842553 -1.883808 4.733093 H 0.435776 -2.577834 5.285698 C 0.873413 -3.078044 3.301077 H 0.535771 -2.272534 2.664836 H 1.810889 -3.479216 2.893960 H 0.131755 -3.837995 3.412410 Methylamine-30water-NPT-pos-1_06388 FINAL SINGLE POINT ENERGY -95.741564395736 Magnitude (Debye) : 1.26338 N 1.261040 -2.711975 4.698388 H 1.856694 -1.892466 4.701826 H 0.449782 -2.567391 5.275125 C 0.869837 -3.072316 3.295030 H 0.507082 -2.260881 2.664595 H 1.825642 -3.474197 2.883497 H 0.136047 -3.836653 3.426289 Methylamine-30water-NPT-pos-1_06389 FINAL SINGLE POINT ENERGY -95.740168079552 Magnitude (Debye) : 1.26410 N 1.260980 -2.702233 4.701209 H 1.868436 -1.899795 4.669336 H 0.461569 -2.555021 5.263241 C 0.867650 -3.066647 3.289855 H 0.478276 -2.248346 2.667866 H 1.832184 -3.467616 2.870764 H 0.135847 -3.840686 3.436219 Methylamine-30water-NPT-pos-1_06390 FINAL SINGLE POINT ENERGY -95.739110292619 Magnitude (Debye) : 1.27025 N 1.261419 -2.692757 4.702906 H 1.878788 -1.903500 4.637286 H 0.465458 -2.539000 5.254632 C 0.866742 -3.061142 3.285612 H 0.451037 -2.237521 2.675962 H 1.828054 -3.458066 2.856902 H 0.132895 -3.848442 3.441492 Methylamine-30water-NPT-pos-1_06391 FINAL SINGLE POINT ENERGY -95.739166523171 Magnitude (Debye) : 1.28490 N 1.262578 -2.683750 4.703133 H 1.888086 -1.902319 4.607150 H 0.458997 -2.518161 5.251419 C 0.866741 -3.055946 3.282407 H 0.426654 -2.230203 2.689527 H 1.813232 -3.445099 2.842321 H 0.129784 -3.857167 3.441467 Methylamine-30water-NPT-pos-1_06392 FINAL SINGLE POINT ENERGY -95.739739224866 Magnitude (Debye) : 1.30974 N 1.264345 -2.675237 4.701821 H 1.895709 -1.896294 4.580231 H 0.445059 -2.492426 5.251790 C 0.867124 -3.051167 3.280388 H 0.405782 -2.227017 2.708322 H 1.790133 -3.429212 2.826617 H 0.128911 -3.864151 3.435821 Methylamine-30water-NPT-pos-1_06393 FINAL SINGLE POINT ENERGY -95.739942635240 Magnitude (Debye) : 1.34430 N 1.266384 -2.667092 4.699094 H 1.900378 -1.886471 4.557649 H 0.430035 -2.462714 5.251384 C 0.867314 -3.046836 3.279739 H 0.388322 -2.227317 2.731235 H 1.763280 -3.411700 2.808570 H 0.131769 -3.867572 3.424735 Methylamine-30water-NPT-pos-1_06394 FINAL SINGLE POINT ENERGY -95.739995057871 Magnitude (Debye) : 1.38596 N 1.268353 -2.659135 4.695125 H 1.900804 -1.874285 4.540224 H 0.420220 -2.430421 5.245882 C 0.866806 -3.042917 3.280658 H 0.373442 -2.229335 2.756470 H 1.738296 -3.394244 2.786456 H 0.138633 -3.866947 3.408967 Methylamine-30water-NPT-pos-1_06395 FINAL SINGLE POINT ENERGY -95.740732864110 Magnitude (Debye) : 1.43078 N 1.270035 -2.651219 4.690063 H 1.896312 -1.860979 4.528335 H 0.419459 -2.396929 5.232664 C 0.865319 -3.039346 3.283281 H 0.359794 -2.230631 2.781899 H 1.719932 -3.378113 2.758933 H 0.148555 -3.863248 3.389793 Methylamine-30water-NPT-pos-1_06396 FINAL SINGLE POINT ENERGY -95.742234314229 Magnitude (Debye) : 1.47476 N 1.271379 -2.643287 4.684018 H 1.887206 -1.847239 4.521815 H 0.428356 -2.363280 5.211364 C 0.862925 -3.036073 3.287562 H 0.345970 -2.228865 2.805560 H 1.709918 -3.363338 2.726288 H 0.159613 -3.858708 3.368832 Methylamine-30water-NPT-pos-1_06397 FINAL SINGLE POINT ENERGY -95.743435896406 Magnitude (Debye) : 1.51454 N 1.272502 -2.635392 4.677063 H 1.874829 -1.833091 4.519926 H 0.444265 -2.329949 5.183852 C 0.860009 -3.033046 3.293193 H 0.331074 -2.222732 2.826173 H 1.706387 -3.348604 2.691063 H 0.169467 -3.856212 3.347785 Methylamine-30water-NPT-pos-1_06398 FINAL SINGLE POINT ENERGY -95.743349308689 Magnitude (Debye) : 1.54800 N 1.273669 -2.627684 4.669244 H 1.861323 -1.818062 4.521433 H 0.461838 -2.296713 5.153792 C 0.857036 -3.030172 3.299648 H 0.315106 -2.212597 2.843431 H 1.705378 -3.332002 2.657337 H 0.176217 -3.858239 3.328181 Methylamine-30water-NPT-pos-1_06399 FINAL SINGLE POINT ENERGY -95.742200416458 Magnitude (Debye) : 1.57466 N 1.275202 -2.620349 4.660616 H 1.849103 -1.801616 4.524791 H 0.474684 -2.262904 5.125488 C 0.854306 -3.027339 3.306294 H 0.298880 -2.200413 2.857878 H 1.702926 -3.311947 2.629324 H 0.179251 -3.865721 3.311256 Methylamine-30water-NPT-pos-1_06400 FINAL SINGLE POINT ENERGY -95.740929114250 Magnitude (Debye) : 1.59580 N 1.277316 -2.613477 4.651328 H 1.840181 -1.783741 4.528399 H 0.478337 -2.228346 5.102028 C 0.851854 -3.024459 3.312513 H 0.283549 -2.188966 2.870472 H 1.696365 -3.287667 2.610230 H 0.179552 -3.877536 3.297982 Methylamine-30water-NPT-pos-1_06401 FINAL SINGLE POINT ENERGY -95.739865192592 Magnitude (Debye) : 1.61353 N 1.279967 -2.606944 4.641681 H 1.835619 -1.765386 4.530842 H 0.472780 -2.194462 5.083871 C 0.849486 -3.021494 3.317772 H 0.270038 -2.180920 2.882105 H 1.684804 -3.259288 2.601630 H 0.179205 -3.891031 3.289150 Methylamine-30water-NPT-pos-1_06402 FINAL SINGLE POINT ENERGY -95.738706826352 Magnitude (Debye) : 1.62942 N 1.282884 -2.600405 4.632089 H 1.835423 -1.748406 4.531012 H 0.462045 -2.164258 5.069265 C 0.846888 -3.018431 3.321694 H 0.258639 -2.178090 2.893279 H 1.669218 -3.227739 2.603194 H 0.180499 -3.903146 3.285370 Methylamine-30water-NPT-pos-1_06403 FINAL SINGLE POINT ENERGY -95.737460520816 Magnitude (Debye) : 1.64354 N 1.285737 -2.593444 4.622971 H 1.838900 -1.734978 4.528113 H 0.451508 -2.141041 5.055906 C 0.843706 -3.015265 3.324116 H 0.248828 -2.181046 2.903973 H 1.652369 -3.194574 2.612617 H 0.185171 -3.911474 3.287010 Methylamine-30water-NPT-pos-1_06404 FINAL SINGLE POINT ENERGY -95.736554396716 Magnitude (Debye) : 1.65403 N 1.288269 -2.585727 4.614681 H 1.845175 -1.726834 4.521641 H 0.445484 -2.127122 5.042271 C 0.839628 -3.011993 3.325112 H 0.239264 -2.189037 2.913646 H 1.638451 -3.161706 2.625893 H 0.194023 -3.914911 3.294134 Methylamine-30water-NPT-pos-1_06405 FINAL SINGLE POINT ENERGY -95.736521814902 Magnitude (Debye) : 1.65744 N 1.290354 -2.577109 4.607473 H 1.853615 -1.724684 4.511364 H 0.446107 -2.123157 5.028141 C 0.834463 -3.008623 3.324939 H 0.227994 -2.200213 2.921364 H 1.632034 -3.131008 2.638303 H 0.206829 -3.913920 3.306481 Methylamine-30water-NPT-pos-1_06406 FINAL SINGLE POINT ENERGY -95.737476119805 Magnitude (Debye) : 1.64973 N 1.292004 -2.567663 4.601481 H 1.864022 -1.727986 4.497326 H 0.453004 -2.128004 5.014672 C 0.828267 -3.005170 3.323894 H 0.212892 -2.212198 2.926042 H 1.636122 -3.103857 2.646195 H 0.222464 -3.910492 3.323485 Methylamine-30water-NPT-pos-1_06407 FINAL SINGLE POINT ENERGY -95.738724956651 Magnitude (Debye) : 1.62803 N 1.293372 -2.557654 4.596696 H 1.876592 -1.735105 4.479846 H 0.463359 -2.138863 5.004238 C 0.821407 -3.001620 3.322141 H 0.192336 -2.222957 2.926807 H 1.650250 -3.080924 2.648645 H 0.239226 -3.907731 3.344345 Methylamine-30water-NPT-pos-1_06408 FINAL SINGLE POINT ENERGY -95.739443977049 Magnitude (Debye) : 1.59234 N 1.294729 -2.547468 4.592965 H 1.891629 -1.743824 4.459519 H 0.472599 -2.151812 4.999976 C 0.814466 -2.997897 3.319661 H 0.165893 -2.231672 2.923392 H 1.670330 -3.062344 2.647483 H 0.255402 -3.908916 3.368112 Methylamine-30water-NPT-pos-1_06409 FINAL SINGLE POINT ENERGY -95.739691160476 Magnitude (Debye) : 1.54620 N 1.296359 -2.537467 4.590042 H 1.909067 -1.752064 4.437238 H 0.476303 -2.162958 5.004729 C 0.807990 -2.993898 3.316338 H 0.134648 -2.239108 2.916336 H 1.690484 -3.048017 2.645733 H 0.269992 -3.916144 3.393727 Methylamine-30water-NPT-pos-1_06410 FINAL SINGLE POINT ENERGY -95.739839977581 Magnitude (Debye) : 1.49564 N 1.298383 -2.527840 4.587689 H 1.928033 -1.758511 4.414202 H 0.473058 -2.169898 5.019500 C 0.802280 -2.989584 3.312089 H 0.100920 -2.247205 2.906859 H 1.705223 -3.037766 2.645979 H 0.283174 -3.929195 3.419956 Methylamine-30water-NPT-pos-1_06411 FINAL SINGLE POINT ENERGY -95.739694190342 Magnitude (Debye) : 1.44720 N 1.300663 -2.518545 4.585756 H 1.946783 -1.762800 4.391874 H 0.465918 -2.172326 5.042530 C 0.797347 -2.985042 3.306948 H 0.067556 -2.258178 2.896468 H 1.710797 -3.031350 2.649518 H 0.296125 -3.945499 3.445330 Methylamine-30water-NPT-pos-1_06412 FINAL SINGLE POINT ENERGY -95.739113448487 Magnitude (Debye) : 1.40593 N 1.302892 -2.509402 4.584184 H 1.963124 -1.765206 4.371816 H 0.460717 -2.171260 5.069976 C 0.792995 -2.980476 3.301108 H 0.037170 -2.273690 2.886563 H 1.705753 -3.028453 2.656153 H 0.310311 -3.961256 3.468226 Methylamine-30water-NPT-pos-1_06413 FINAL SINGLE POINT ENERGY -95.738569937434 Magnitude (Debye) : 1.37425 N 1.304778 -2.500228 4.582946 H 1.975084 -1.766126 4.355440 H 0.462996 -2.167865 5.097550 C 0.788917 -2.976143 3.294918 H 0.011580 -2.294356 2.878153 H 1.691084 -3.028685 2.664255 H 0.326773 -3.972895 3.487125 Methylamine-30water-NPT-pos-1_06414 FINAL SINGLE POINT ENERGY -95.738577476272 Magnitude (Debye) : 1.35176 N 1.306147 -2.490927 4.582005 H 1.981477 -1.765638 4.343769 H 0.475967 -2.162810 5.121855 C 0.784772 -2.972299 3.288873 H -0.008526 -2.319599 2.871713 H 1.670124 -3.031614 2.670960 H 0.345752 -3.978155 3.500905 Methylamine-30water-NPT-pos-1_06415 FINAL SINGLE POINT ENERGY -95.739190885463 Magnitude (Debye) : 1.33603 N 1.306981 -2.481527 4.581291 H 1.982222 -1.763293 4.337262 H 0.499799 -2.156105 5.141116 C 0.780255 -2.969151 3.283557 H -0.023718 -2.347742 2.867145 H 1.647931 -3.036800 2.672654 H 0.366629 -3.976621 3.509078 Methylamine-30water-NPT-pos-1_06416 FINAL SINGLE POINT ENERGY -95.740082242142 Magnitude (Debye) : 1.32392 N 1.307410 -2.472172 4.580668 H 1.978346 -1.758143 4.335754 H 0.531637 -2.147140 5.155510 C 0.775207 -2.966820 3.279536 H -0.035722 -2.376281 2.863825 H 1.629697 -3.043746 2.666058 H 0.388042 -3.969886 3.511903 Methylamine-30water-NPT-pos-1_06417 FINAL SINGLE POINT ENERGY -95.740816861986 Magnitude (Debye) : 1.31306 N 1.307691 -2.463094 4.579914 H 1.971684 -1.748999 4.338498 H 0.566110 -2.134808 5.167144 C 0.769757 -2.965317 3.277194 H -0.046964 -2.402389 2.860800 H 1.618399 -3.051755 2.649791 H 0.408135 -3.961336 3.510371 Methylamine-30water-NPT-pos-1_06418 FINAL SINGLE POINT ENERGY -95.741221790524 Magnitude (Debye) : 1.30262 N 1.308141 -2.454535 4.578736 H 1.964277 -1.734905 4.344334 H 0.596775 -2.117888 5.179263 C 0.764334 -2.964533 3.276612 H -0.059716 -2.423615 2.857176 H 1.613300 -3.059784 2.625437 H 0.424949 -3.955414 3.505985 Methylamine-30water-NPT-pos-1_06419 FINAL SINGLE POINT ENERGY -95.741591580567 Magnitude (Debye) : 1.29332 N 1.308997 -2.446633 4.576880 H 1.957614 -1.715701 4.351949 H 0.618707 -2.095921 5.194282 C 0.759478 -2.964280 3.277571 H -0.075070 -2.438599 2.852623 H 1.610732 -3.066513 2.597040 H 0.436953 -3.956158 3.500316 Methylamine-30water-NPT-pos-1_06420 FINAL SINGLE POINT ENERGY -95.741899813558 Magnitude (Debye) : 1.28713 N 1.310293 -2.439314 4.574279 H 1.952079 -1.692424 4.360117 H 0.630773 -2.070189 5.211613 C 0.755558 -2.964387 3.279686 H -0.092354 -2.447408 2.847712 H 1.606303 -3.070640 2.569488 H 0.443554 -3.965369 3.494498 Methylamine-30water-NPT-pos-1_06421 FINAL SINGLE POINT ENERGY -95.741665777421 Magnitude (Debye) : 1.28651 N 1.311876 -2.432298 4.571082 H 1.946962 -1.667225 4.367789 H 0.635390 -2.043729 5.227514 C 0.752637 -2.964793 3.282556 H -0.109429 -2.451280 2.843812 H 1.596686 -3.071175 2.547023 H 0.445272 -3.981578 3.488976 Methylamine-30water-NPT-pos-1_06422 FINAL SINGLE POINT ENERGY -95.740949452852 Magnitude (Debye) : 1.29339 N 1.313542 -2.425224 4.567543 H 1.941029 -1.642788 4.374026 H 0.636191 -2.020202 5.237179 C 0.750523 -2.965565 3.285858 H -0.123634 -2.451960 2.842635 H 1.580392 -3.067590 2.532424 H 0.443432 -4.000696 3.483701 Methylamine-30water-NPT-pos-1_06423 FINAL SINGLE POINT ENERGY -95.740542194989 Magnitude (Debye) : 1.30843 N 1.315140 -2.417804 4.563905 H 1.933260 -1.621530 4.377911 H 0.635960 -2.002652 5.236951 C 0.748881 -2.966828 3.289405 H -0.132777 -2.451067 2.845729 H 1.557922 -3.059850 2.526636 H 0.439620 -4.017816 3.478535 Methylamine-30water-NPT-pos-1_06424 FINAL SINGLE POINT ENERGY -95.740997492884 Magnitude (Debye) : 1.33086 N 1.316601 -2.409913 4.560334 H 1.923371 -1.604951 4.378519 H 0.635767 -1.992822 5.225458 C 0.747340 -2.968686 3.293176 H -0.135785 -2.449673 2.854123 H 1.531671 -3.048376 2.528639 H 0.435239 -4.028902 3.473556 Methylamine-30water-NPT-pos-1_06425 FINAL SINGLE POINT ENERGY -95.741996639435 Magnitude (Debye) : 1.35888 N 1.317938 -2.401637 4.556900 H 1.912006 -1.593294 4.374968 H 0.634792 -1.990911 5.203896 C 0.745558 -2.971175 3.297325 H -0.132990 -2.448120 2.868154 H 1.505645 -3.033955 2.535510 H 0.431267 -4.031761 3.469160 Methylamine-30water-NPT-pos-1_06426 FINAL SINGLE POINT ENERGY -95.742833944398 Magnitude (Debye) : 1.39008 N 1.319244 -2.393254 4.553560 H 1.900578 -1.585556 4.366502 H 0.630488 -1.995574 5.175786 C 0.743285 -2.974243 3.302131 H -0.126114 -2.445982 2.887405 H 1.484692 -3.017558 2.543034 H 0.428173 -4.026411 3.466023 Methylamine-30water-NPT-pos-1_06427 FINAL SINGLE POINT ENERGY -95.743301759136 Magnitude (Debye) : 1.42152 N 1.320668 -2.385166 4.550180 H 1.890790 -1.579877 4.352614 H 0.619239 -2.004302 5.146064 C 0.740462 -2.977740 3.307862 H -0.117961 -2.442194 2.910776 H 1.472941 -3.000126 2.547203 H 0.425894 -4.015073 3.465005 Methylamine-30water-NPT-pos-1_06428 FINAL SINGLE POINT ENERGY -95.743691169662 Magnitude (Debye) : 1.44983 N 1.322339 -2.377753 4.546628 H 1.883906 -1.574302 4.333208 H 0.598082 -2.014424 5.119217 C 0.737313 -2.981407 3.314586 H -0.111736 -2.435399 2.936716 H 1.471880 -2.982451 2.546223 H 0.423890 -4.001830 3.466998 Methylamine-30water-NPT-pos-1_06429 FINAL SINGLE POINT ENERGY -95.743803994198 Magnitude (Debye) : 1.47209 N 1.324238 -2.371208 4.542880 H 1.880040 -1.567652 4.308773 H 0.567161 -2.024363 5.097122 C 0.734304 -2.984872 3.322062 H -0.110018 -2.424585 2.963631 H 1.479504 -2.965277 2.541488 H 0.421342 -3.991674 3.472729 Methylamine-30water-NPT-pos-1_06430 FINAL SINGLE POINT ENERGY -95.742910307372 Magnitude (Debye) : 1.48711 N 1.326134 -2.365480 4.539065 H 1.877923 -1.560017 4.280451 H 0.530803 -2.034009 5.078519 C 0.731934 -2.987724 3.329819 H -0.113764 -2.409802 2.990321 H 1.491388 -2.949468 2.536553 H 0.417571 -3.988775 3.482524 Methylamine-30water-NPT-pos-1_06431 FINAL SINGLE POINT ENERGY -95.740809824325 Magnitude (Debye) : 1.49616 N 1.327690 -2.360359 4.535366 H 1.875338 -1.552540 4.249912 H 0.495808 -2.043842 5.060672 C 0.730501 -2.989658 3.337341 H -0.121966 -2.392539 3.016164 H 1.502655 -2.936012 2.535157 H 0.412567 -3.994515 3.496095 Methylamine-30water-NPT-pos-1_06432 FINAL SINGLE POINT ENERGY -95.738081057735 Magnitude (Debye) : 1.50272 N 1.328610 -2.355619 4.531927 H 1.869959 -1.546678 4.219050 H 0.468621 -2.053955 5.041427 C 0.730013 -2.990596 3.344230 H -0.132208 -2.375417 3.040927 H 1.509459 -2.925873 2.539791 H 0.407211 -4.006713 3.512509 Methylamine-30water-NPT-pos-1_06433 FINAL SINGLE POINT ENERGY -95.735584996352 Magnitude (Debye) : 1.51119 N 1.328743 -2.351113 4.528823 H 1.860129 -1.543449 4.189640 H 0.453381 -2.063710 5.020257 C 0.730243 -2.990691 3.350280 H -0.141718 -2.361399 3.064431 H 1.509684 -2.919834 2.551097 H 0.402961 -4.020767 3.530417 Methylamine-30water-NPT-pos-1_06434 FINAL SINGLE POINT ENERGY -95.733826157953 Magnitude (Debye) : 1.52512 N 1.328111 -2.346814 4.526077 H 1.845304 -1.542953 4.163049 H 0.451096 -2.071816 4.998450 C 0.730838 -2.990234 3.355492 H -0.148292 -2.352986 3.086320 H 1.503175 -2.918373 2.567765 H 0.401263 -4.031739 3.548419 Methylamine-30water-NPT-pos-1_06435 FINAL SINGLE POINT ENERGY -95.732624884387 Magnitude (Debye) : 1.54580 N 1.326923 -2.342815 4.523667 H 1.826157 -1.544221 4.140047 H 0.459427 -2.076508 4.978914 C 0.731404 -2.989565 3.360048 H -0.150833 -2.351677 3.105986 H 1.491730 -2.921607 2.586673 H 0.403084 -4.036005 3.565385 Methylamine-30water-NPT-pos-1_06436 FINAL SINGLE POINT ENERGY -95.731665851180 Magnitude (Debye) : 1.57152 N 1.325552 -2.339300 4.521535 H 1.804380 -1.545390 4.120751 H 0.473075 -2.075789 4.965695 C 0.731567 -2.988998 3.364263 H -0.149564 -2.357723 3.122598 H 1.478762 -2.929291 2.603353 H 0.408691 -4.032083 3.580644 Methylamine-30water-NPT-pos-1_06437 FINAL SINGLE POINT ENERGY -95.731403238435 Magnitude (Debye) : 1.59801 N 1.324441 -2.336465 4.519600 H 1.782201 -1.544207 4.104768 H 0.485493 -2.067909 4.962903 C 0.731058 -2.988770 3.368486 H -0.146009 -2.370097 3.135165 H 1.468296 -2.940927 2.613108 H 0.417612 -4.020887 3.594080 Methylamine-30water-NPT-pos-1_06438 FINAL SINGLE POINT ENERGY -95.732559491927 Magnitude (Debye) : 1.61980 N 1.323883 -2.334400 4.517824 H 1.761694 -1.538825 4.091576 H 0.492300 -2.052244 4.972854 C 0.729837 -2.988985 3.372942 H -0.142735 -2.386694 3.142608 H 1.463191 -2.955918 2.612854 H 0.428695 -4.005638 3.606136 Methylamine-30water-NPT-pos-1_06439 FINAL SINGLE POINT ENERGY -95.734571703431 Magnitude (Debye) : 1.63212 N 1.323849 -2.332957 4.516273 H 1.744141 -1.528645 4.081008 H 0.494209 -2.030143 4.994448 C 0.728164 -2.989590 3.377597 H -0.142733 -2.404856 3.143910 H 1.463555 -2.973657 2.602769 H 0.440317 -3.991322 3.617723 Methylamine-30water-NPT-pos-1_06440 FINAL SINGLE POINT ENERGY -95.736258466229 Magnitude (Debye) : 1.63243 N 1.324049 -2.331754 4.515094 H 1.729819 -1.514700 4.073506 H 0.496170 -2.004783 5.023436 C 0.726488 -2.990428 3.382164 H -0.148355 -2.422226 3.138393 H 1.466763 -2.993446 2.586294 H 0.450799 -3.983319 3.629920 Methylamine-30water-NPT-pos-1_06441 FINAL SINGLE POINT ENERGY -95.737480761085 Magnitude (Debye) : 1.62097 N 1.324160 -2.330286 4.514417 H 1.718322 -1.499274 4.069915 H 0.503801 -1.980062 5.054378 C 0.725183 -2.991361 3.386256 H -0.160180 -2.437636 3.126080 H 1.469044 -3.014424 2.568469 H 0.458994 -3.985209 3.643460 Methylamine-30water-NPT-pos-1_06442 FINAL SINGLE POINT ENERGY -95.738753531842 Magnitude (Debye) : 1.60021 N 1.323988 -2.328091 4.514299 H 1.709111 -1.485001 4.070978 H 0.520645 -1.959484 5.082554 C 0.724342 -2.992411 3.389560 H -0.176521 -2.451454 3.107929 H 1.467180 -3.035609 2.554037 H 0.464709 -3.996905 3.658241 Methylamine-30water-NPT-pos-1_06443 FINAL SINGLE POINT ENERGY -95.740235411370 Magnitude (Debye) : 1.57341 N 1.323503 -2.324873 4.514714 H 1.701973 -1.473944 4.076872 H 0.547237 -1.945506 5.105063 C 0.723770 -2.993792 3.391935 H -0.194035 -2.465124 3.085753 H 1.459429 -3.056044 2.546284 H 0.468595 -4.014692 3.673285 Methylamine-30water-NPT-pos-1_06444 FINAL SINGLE POINT ENERGY -95.741613341769 Magnitude (Debye) : 1.54306 N 1.322826 -2.320565 4.515552 H 1.697224 -1.467009 4.086959 H 0.581149 -1.939192 5.121361 C 0.723106 -2.995820 3.393422 H -0.208987 -2.480291 3.061845 H 1.445796 -3.074924 2.546556 H 0.471629 -4.033144 3.687215 Methylamine-30water-NPT-pos-1_06445 FINAL SINGLE POINT ENERGY -95.742371339041 Magnitude (Debye) : 1.51026 N 1.322215 -2.315345 4.516609 H 1.695693 -1.463735 4.099802 H 0.617337 -1.940007 5.133484 C 0.721955 -2.998783 3.394226 H -0.218390 -2.498083 3.038521 H 1.428018 -3.091699 2.554121 H 0.474620 -4.047288 3.698830 Methylamine-30water-NPT-pos-1_06446 FINAL SINGLE POINT ENERGY -95.742400341647 Magnitude (Debye) : 1.47531 N 1.322016 -2.309597 4.517583 H 1.698497 -1.462506 4.113429 H 0.649029 -1.945948 5.145672 C 0.719974 -3.002852 3.394684 H -0.220682 -2.518750 3.017732 H 1.409375 -3.106149 2.566273 H 0.477974 -4.053922 3.707479 Methylamine-30water-NPT-pos-1_06447 FINAL SINGLE POINT ENERGY -95.742543096339 Magnitude (Debye) : 1.43857 N 1.322539 -2.303778 4.518146 H 1.706597 -1.461204 4.125836 H 0.669872 -1.954474 5.162623 C 0.716934 -3.008033 3.395206 H -0.216006 -2.541580 3.000778 H 1.394153 -3.118381 2.578893 H 0.481638 -4.052147 3.713215 Methylamine-30water-NPT-pos-1_06448 FINAL SINGLE POINT ENERGY -95.743507733029 Magnitude (Debye) : 1.40079 N 1.323874 -2.298214 4.518126 H 1.720236 -1.458204 4.135617 H 0.677091 -1.964170 5.186246 C 0.712801 -3.014167 3.396172 H -0.206216 -2.564969 2.988112 H 1.386495 -3.128695 2.587804 H 0.485149 -4.043474 3.716809 Methylamine-30water-NPT-pos-1_06449 FINAL SINGLE POINT ENERGY -95.744468965085 Magnitude (Debye) : 1.36292 N 1.325810 -2.292981 4.517619 H 1.738494 -1.453240 4.142406 H 0.673074 -1.975549 5.213524 C 0.707845 -3.020952 3.397779 H -0.194603 -2.586627 2.979258 H 1.388742 -3.137331 2.590730 H 0.487723 -4.031634 3.719679 Methylamine-30water-NPT-pos-1_06450 FINAL SINGLE POINT ENERGY -95.744280727640 Magnitude (Debye) : 1.32546 N 1.327975 -2.287971 4.516898 H 1.759315 -1.447545 4.146829 H 0.663443 -1.989977 5.238099 C 0.702652 -3.027999 3.399958 H -0.185159 -2.604002 2.972988 H 1.400287 -3.144270 2.588566 H 0.488445 -4.021850 3.723637 Methylamine-30water-NPT-pos-1_06451 FINAL SINGLE POINT ENERGY -95.743344283811 Magnitude (Debye) : 1.28839 N 1.330034 -2.283063 4.516212 H 1.780028 -1.443159 4.150025 H 0.653849 -2.008169 5.253742 C 0.697970 -3.034919 3.402438 H -0.181306 -2.614985 2.967882 H 1.417918 -3.149331 2.584784 H 0.486582 -4.019200 3.730352 Methylamine-30water-NPT-pos-1_06452 FINAL SINGLE POINT ENERGY -95.742865056660 Magnitude (Debye) : 1.25191 N 1.331778 -2.278245 4.515683 H 1.798079 -1.441926 4.153077 H 0.648011 -2.029601 5.256747 C 0.694435 -3.041444 3.404905 H -0.184432 -2.618689 2.963158 H 1.437301 -3.152430 2.583574 H 0.481970 -4.026296 3.740593 Methylamine-30water-NPT-pos-1_06453 FINAL SINGLE POINT ENERGY -95.743030379870 Magnitude (Debye) : 1.21743 N 1.333137 -2.273654 4.515275 H 1.811644 -1.444689 4.156619 H 0.647019 -2.052625 5.246812 C 0.692363 -3.047509 3.407140 H -0.193197 -2.615849 2.959201 H 1.454445 -3.153759 2.588196 H 0.475216 -4.041791 3.753709 Methylamine-30water-NPT-pos-1_06454 FINAL SINGLE POINT ENERGY -95.742842572172 Magnitude (Debye) : 1.18811 N 1.334169 -2.269580 4.514796 H 1.819992 -1.450902 4.160649 H 0.649145 -2.074782 5.227142 C 0.691745 -3.053218 3.409068 H -0.204187 -2.608500 2.957372 H 1.466583 -3.153803 2.600162 H 0.467507 -4.061082 3.767858 Methylamine-30water-NPT-pos-1_06455 FINAL SINGLE POINT ENERGY -95.741617235247 Magnitude (Debye) : 1.16842 N 1.335046 -2.266416 4.513932 H 1.823541 -1.458649 4.164515 H 0.650104 -2.093204 5.203835 C 0.692357 -3.058721 3.410754 H -0.213384 -2.599191 2.959288 H 1.472582 -3.153266 2.618998 H 0.460172 -4.078543 3.780802 Methylamine-30water-NPT-pos-1_06456 FINAL SINGLE POINT ENERGY -95.740127743077 Magnitude (Debye) : 1.16293 N 1.335980 -2.264584 4.512360 H 1.823562 -1.465077 4.167082 H 0.644532 -2.105207 5.183876 C 0.693874 -3.064109 3.412375 H -0.217484 -2.590224 2.966125 H 1.473112 -3.152987 2.642305 H 0.454298 -4.089559 3.790667 Methylamine-30water-NPT-pos-1_06457 FINAL SINGLE POINT ENERGY -95.739626711964 Magnitude (Debye) : 1.17466 N 1.337046 -2.264405 4.509961 H 1.821486 -1.467331 4.167144 H 0.629225 -2.109046 5.171555 C 0.695946 -3.069361 3.414184 H -0.214640 -2.583190 2.978230 H 1.470569 -3.153848 2.666070 H 0.450518 -4.091614 3.796389 Methylamine-30water-NPT-pos-1_06458 FINAL SINGLE POINT ENERGY -95.740027475703 Magnitude (Debye) : 1.20385 N 1.338049 -2.265983 4.506964 H 1.818010 -1.463824 4.163982 H 0.605963 -2.104358 5.165871 C 0.698271 -3.074340 3.416458 H -0.204740 -2.578733 2.994998 H 1.468499 -3.156656 2.685446 H 0.448923 -4.084680 3.797897 Methylamine-30water-NPT-pos-1_06459 FINAL SINGLE POINT ENERGY -95.740384178933 Magnitude (Debye) : 1.24755 N 1.338638 -2.269166 4.503819 H 1.812578 -1.455174 4.157740 H 0.580563 -2.091958 5.161897 C 0.700706 -3.078819 3.419396 H -0.189412 -2.576479 3.014896 H 1.470234 -3.161989 2.696200 H 0.449042 -4.071258 3.796147 Methylamine-30water-NPT-pos-1_06460 FINAL SINGLE POINT ENERGY -95.740288291810 Magnitude (Debye) : 1.30049 N 1.338537 -2.273602 4.500973 H 1.803702 -1.444047 4.149324 H 0.559382 -2.073324 5.154324 C 0.703403 -3.082532 3.423001 H -0.171780 -2.575109 3.035644 H 1.477126 -3.170033 2.696428 H 0.449899 -4.056047 3.792984 Methylamine-30water-NPT-pos-1_06461 FINAL SINGLE POINT ENERGY -95.740107792090 Magnitude (Debye) : 1.35695 N 1.337656 -2.278866 4.498737 H 1.789891 -1.434001 4.139905 H 0.546733 -2.050206 5.139820 C 0.706808 -3.085252 3.427051 H -0.155792 -2.572710 3.054589 H 1.487657 -3.180514 2.687367 H 0.450240 -4.044866 3.790687 Methylamine-30water-NPT-pos-1_06462 FINAL SINGLE POINT ENERGY -95.740536163184 Magnitude (Debye) : 1.41237 N 1.336087 -2.284566 4.497272 H 1.770533 -1.428136 4.130387 H 0.543986 -2.024357 5.117699 C 0.711456 -3.086898 3.431185 H -0.144972 -2.567550 3.069353 H 1.498287 -3.192785 2.672609 H 0.449026 -4.042513 3.791099 Methylamine-30water-NPT-pos-1_06463 FINAL SINGLE POINT ENERGY -95.741566445408 Magnitude (Debye) : 1.46377 N 1.334058 -2.290424 4.496595 H 1.746336 -1.428168 4.121060 H 0.549515 -1.997242 5.089791 C 0.717658 -3.087625 3.435048 H -0.140920 -2.559079 3.078562 H 1.505201 -3.206011 2.656467 H 0.446014 -4.050350 3.794689 Methylamine-30water-NPT-pos-1_06464 FINAL SINGLE POINT ENERGY -95.742103860164 Magnitude (Debye) : 1.50963 N 1.331889 -2.296310 4.496599 H 1.719339 -1.434027 4.111447 H 0.559113 -1.969765 5.059916 C 0.725310 -3.087804 3.438377 H -0.142545 -2.548477 3.082193 H 1.505669 -3.219336 2.642631 H 0.441973 -4.065542 3.800303 Methylamine-30water-NPT-pos-1_06465 FINAL SINGLE POINT ENERGY -95.741339169800 Magnitude (Debye) : 1.54969 N 1.329919 -2.302222 4.497112 H 1.692572 -1.443959 4.100376 H 0.567168 -1.942223 5.032770 C 0.733930 -3.087893 3.441004 H -0.146698 -2.538254 3.081304 H 1.498657 -3.232008 2.633438 H 0.438277 -4.082710 3.805855 Methylamine-30water-NPT-pos-1_06466 FINAL SINGLE POINT ENERGY -95.739837330316 Magnitude (Debye) : 1.58465 N 1.328387 -2.308198 4.497991 H 1.669402 -1.455221 4.086356 H 0.568931 -1.914892 5.012129 C 0.742834 -3.088295 3.442847 H -0.149655 -2.531223 3.077392 H 1.484956 -3.243467 2.629574 H 0.436271 -4.096430 3.809300 Methylamine-30water-NPT-pos-1_06467 FINAL SINGLE POINT ENERGY -95.738500002283 Magnitude (Debye) : 1.61564 N 1.327320 -2.314153 4.499197 H 1.652644 -1.465370 4.068301 H 0.562963 -1.889047 4.999181 C 0.751298 -3.089284 3.443909 H -0.148436 -2.529577 3.071847 H 1.467061 -3.253422 2.629994 H 0.436805 -4.102940 3.809291 Methylamine-30water-NPT-pos-1_06468 FINAL SINGLE POINT ENERGY -95.737520056618 Magnitude (Debye) : 1.64354 N 1.326546 -2.319782 4.500770 H 1.643831 -1.473587 4.046347 H 0.551619 -1.867319 4.992392 C 0.758677 -3.090990 3.444281 H -0.141507 -2.534393 3.065644 H 1.448799 -3.261898 2.632135 H 0.440044 -4.100849 3.805428 Methylamine-30water-NPT-pos-1_06469 FINAL SINGLE POINT ENERGY -95.736753142704 Magnitude (Debye) : 1.66853 N 1.325846 -2.324615 4.502734 H 1.643046 -1.481062 4.022199 H 0.539208 -1.852819 4.988931 C 0.764504 -3.093424 3.444112 H -0.129016 -2.545472 3.059219 H 1.434562 -3.269160 2.632642 H 0.445435 -4.091286 3.798308 Methylamine-30water-NPT-pos-1_06470 FINAL SINGLE POINT ENERGY -95.736291062241 Magnitude (Debye) : 1.68967 N 1.325081 -2.328201 4.505036 H 1.649339 -1.490116 3.998718 H 0.529740 -1.847861 4.986224 C 0.768602 -3.096508 3.443523 H -0.112754 -2.561373 3.052415 H 1.428046 -3.275481 2.628762 H 0.451787 -4.077740 3.789421 Methylamine-30water-NPT-pos-1_06471 FINAL SINGLE POINT ENERGY -95.736295888075 Magnitude (Debye) : 1.70421 N 1.324242 -2.330259 4.507544 H 1.661326 -1.502858 3.979055 H 0.525589 -1.853217 4.982795 C 0.771160 -3.100127 3.442513 H -0.095881 -2.579630 3.044493 H 1.430965 -3.280843 2.619904 H 0.457494 -4.065460 3.780864 Methylamine-30water-NPT-pos-1_06472 FINAL SINGLE POINT ENERGY -95.736831805317 Magnitude (Debye) : 1.70769 N 1.323443 -2.330772 4.510069 H 1.677667 -1.520196 3.965811 H 0.526966 -1.867882 4.978551 C 0.772680 -3.104194 3.440935 H -0.082216 -2.597262 3.034309 H 1.442561 -3.284843 2.608193 H 0.461000 -4.060021 3.774760 Methylamine-30water-NPT-pos-1_06473 FINAL SINGLE POINT ENERGY -95.737870731372 Magnitude (Debye) : 1.69551 N 1.322891 -2.330001 4.512381 H 1.697358 -1.541437 3.960483 H 0.531842 -1.889181 4.974767 C 0.773764 -3.108716 3.438583 H -0.074993 -2.611657 3.020817 H 1.460261 -3.286926 2.597508 H 0.461483 -4.065057 3.772425 Methylamine-30water-NPT-pos-1_06474 FINAL SINGLE POINT ENERGY -95.739053518350 Magnitude (Debye) : 1.66537 N 1.322837 -2.328435 4.514234 H 1.719876 -1.564321 3.963217 H 0.536409 -1.913241 4.973745 C 0.774843 -3.113823 3.435306 H -0.075416 -2.621546 3.003774 H 1.480855 -3.286704 2.591842 H 0.459361 -4.080354 3.773715 Methylamine-30water-NPT-pos-1_06475 FINAL SINGLE POINT ENERGY -95.739964431407 Magnitude (Debye) : 1.61881 N 1.323468 -2.326674 4.515421 H 1.745179 -1.585433 3.972899 H 0.536562 -1.936036 4.977862 C 0.776045 -3.119699 3.431045 H -0.081985 -2.627434 2.984155 H 1.501478 -3.284148 2.594020 H 0.456141 -4.101985 3.777116 Methylamine-30water-NPT-pos-1_06476 FINAL SINGLE POINT ENERGY -95.740566814330 Magnitude (Debye) : 1.56110 N 1.324761 -2.325262 4.515851 H 1.773446 -1.601081 3.987682 H 0.530350 -1.954782 4.988072 C 0.777246 -3.126450 3.425838 H -0.091191 -2.631148 2.963896 H 1.520198 -3.279620 2.605081 H 0.453709 -4.124345 3.780498 Methylamine-30water-NPT-pos-1_06477 FINAL SINGLE POINT ENERGY -95.740918943518 Magnitude (Debye) : 1.49962 N 1.326415 -2.324537 4.515577 H 1.804467 -1.608579 4.005905 H 0.519644 -1.968697 5.002877 C 0.778216 -3.134027 3.419823 H -0.099003 -2.634912 2.945154 H 1.536316 -3.273829 2.624140 H 0.453636 -4.142350 3.781936 Methylamine-30water-NPT-pos-1_06478 FINAL SINGLE POINT ENERGY -95.741035985076 Magnitude (Debye) : 1.44170 N 1.327996 -2.324587 4.514736 H 1.836923 -1.607445 4.026925 H 0.509193 -1.978447 5.018876 C 0.778740 -3.142225 3.413250 H -0.102157 -2.640562 2.929633 H 1.550472 -3.267738 2.648582 H 0.456804 -4.152741 3.780218 Methylamine-30water-NPT-pos-1_06479 FINAL SINGLE POINT ENERGY -95.741049737265 Magnitude (Debye) : 1.39280 N 1.329151 -2.325316 4.513456 H 1.868183 -1.599650 4.051190 H 0.504029 -1.985071 5.032377 C 0.778693 -3.150726 3.406458 H -0.098840 -2.649123 2.918199 H 1.564458 -3.262430 2.674593 H 0.463312 -4.154580 3.775072 Methylamine-30water-NPT-pos-1_06480 FINAL SINGLE POINT ENERGY -95.741155771849 Magnitude (Debye) : 1.35552 N 1.329732 -2.326554 4.511829 H 1.894936 -1.588675 4.079453 H 0.507371 -1.989296 5.040776 C 0.778103 -3.159148 3.399807 H -0.088943 -2.660629 2.910739 H 1.580541 -3.258907 2.698130 H 0.472499 -4.149336 3.767217 Methylamine-30water-NPT-pos-1_06481 FINAL SINGLE POINT ENERGY -95.741287334318 Magnitude (Debye) : 1.32937 N 1.329787 -2.328161 4.509922 H 1.914293 -1.578120 4.111872 H 0.519691 -1.991316 5.043253 C 0.777239 -3.167081 3.393579 H -0.074048 -2.674096 2.906133 H 1.600273 -3.257894 2.716163 H 0.483066 -4.140685 3.758277 Methylamine-30water-NPT-pos-1_06482 FINAL SINGLE POINT ENERGY -95.741036779640 Magnitude (Debye) : 1.31155 N 1.329507 -2.330102 4.507773 H 1.924706 -1.570607 4.147522 H 0.538558 -1.990753 5.040948 C 0.776649 -3.174138 3.387914 H -0.057185 -2.687644 2.902382 H 1.623361 -3.259743 2.727580 H 0.493334 -4.133781 3.750463 Methylamine-30water-NPT-pos-1_06483 FINAL SINGLE POINT ENERGY -95.740318164957 Magnitude (Debye) : 1.29847 N 1.329154 -2.332472 4.505392 H 1.926456 -1.567157 4.184339 H 0.559123 -1.986740 5.036671 C 0.777073 -3.180035 3.382833 H -0.042127 -2.698926 2.897000 H 1.647501 -3.264472 2.733144 H 0.501754 -4.133559 3.745877 Methylamine-30water-NPT-pos-1_06484 FINAL SINGLE POINT ENERGY -95.739708256947 Magnitude (Debye) : 1.28743 N 1.328940 -2.335475 4.502777 H 1.921701 -1.566973 4.219393 H 0.575612 -1.978345 5.033870 C 0.779201 -3.184689 3.378313 H -0.032077 -2.705966 2.887822 H 1.669300 -3.271884 2.734628 H 0.507516 -4.142401 3.745569 Methylamine-30water-NPT-pos-1_06485 FINAL SINGLE POINT ENERGY -95.739645768821 Magnitude (Debye) : 1.27720 N 1.328881 -2.339332 4.499996 H 1.913976 -1.567751 4.249394 H 0.583876 -1.965482 5.034798 C 0.783407 -3.188234 3.374335 H -0.028154 -2.708128 2.873986 H 1.685586 -3.281658 2.733854 H 0.510840 -4.158703 3.748957 Methylamine-30water-NPT-pos-1_06486 FINAL SINGLE POINT ENERGY -95.739768644758 Magnitude (Debye) : 1.26802 N 1.328720 -2.344139 4.497241 H 1.907015 -1.566774 4.271413 H 0.583491 -1.949785 5.038940 C 0.789643 -3.190919 3.370860 H -0.028743 -2.706512 2.856428 H 1.694355 -3.293403 2.732084 H 0.512685 -4.177718 3.754148 Methylamine-30water-NPT-pos-1_06487 FINAL SINGLE POINT ENERGY -95.739638214329 Magnitude (Debye) : 1.26127 N 1.328077 -2.349767 4.494791 H 1.903197 -1.562649 4.283585 H 0.577407 -1.934445 5.043268 C 0.797516 -3.192979 3.367833 H -0.030341 -2.703416 2.837440 H 1.695228 -3.306706 2.729778 H 0.514154 -4.193849 3.758866 Methylamine-30water-NPT-pos-1_06488 FINAL SINGLE POINT ENERGY -95.739495107758 Magnitude (Debye) : 1.25913 N 1.326684 -2.355872 4.492897 H 1.902607 -1.556518 4.285412 H 0.569679 -1.923012 5.044032 C 0.806469 -3.194581 3.365207 H -0.029153 -2.701307 2.819699 H 1.689521 -3.321202 2.726581 H 0.516056 -4.202636 3.761276 Methylamine-30water-NPT-pos-1_06489 FINAL SINGLE POINT ENERGY -95.739950047723 Magnitude (Debye) : 1.26404 N 1.324503 -2.362016 4.491691 H 1.903457 -1.551622 4.277550 H 0.563424 -1.918183 5.038421 C 0.815922 -3.195819 3.362974 H -0.022367 -2.702007 2.805413 H 1.679970 -3.336611 2.721477 H 0.518700 -4.201757 3.760407 Methylamine-30water-NPT-pos-1_06490 FINAL SINGLE POINT ENERGY -95.741342000225 Magnitude (Debye) : 1.27820 N 1.321698 -2.367819 4.491160 H 1.903366 -1.551655 4.261377 H 0.559819 -1.921147 5.025388 C 0.825394 -3.196725 3.361159 H -0.008773 -2.706286 2.795856 H 1.670065 -3.352739 2.713188 H 0.521847 -4.191319 3.756267 Methylamine-30water-NPT-pos-1_06491 FINAL SINGLE POINT ENERGY -95.743239928827 Magnitude (Debye) : 1.30307 N 1.318573 -2.373081 4.491154 H 1.900493 -1.559211 4.238617 H 0.557815 -1.931353 5.005831 C 0.834605 -3.197280 3.359771 H 0.011090 -2.713752 2.791164 H 1.663009 -3.369385 2.700848 H 0.524702 -4.173823 3.749811 Methylamine-30water-NPT-pos-1_06492 FINAL SINGLE POINT ENERGY -95.744577825759 Magnitude (Debye) : 1.33822 N 1.315512 -2.377825 4.491412 H 1.894125 -1.574936 4.211053 H 0.554303 -1.946615 4.982335 C 0.843554 -3.197444 3.358752 H 0.035033 -2.722890 2.790299 H 1.660664 -3.386180 2.684737 H 0.525992 -4.153789 3.742756 Methylamine-30water-NPT-pos-1_06493 FINAL SINGLE POINT ENERGY -95.744713276416 Magnitude (Debye) : 1.38036 N 1.312896 -2.382264 4.491633 H 1.884805 -1.597318 4.180295 H 0.545019 -1.963706 4.958316 C 0.852501 -3.197213 3.357957 H 0.059593 -2.731292 2.791191 H 1.663096 -3.402491 2.666619 H 0.524214 -4.136749 3.737140 Methylamine-30water-NPT-pos-1_06494 FINAL SINGLE POINT ENERGY -95.744127031131 Magnitude (Debye) : 1.42381 N 1.310960 -2.386688 4.491574 H 1.874116 -1.622979 4.147594 H 0.526653 -1.979651 4.936471 C 0.861828 -3.196703 3.357193 H 0.080877 -2.736204 2.791242 H 1.668997 -3.417480 2.649335 H 0.518186 -4.127362 3.734542 Methylamine-30water-NPT-pos-1_06495 FINAL SINGLE POINT ENERGY -95.743424626758 Magnitude (Debye) : 1.46274 N 1.309657 -2.391308 4.491157 H 1.864079 -1.647557 4.113877 H 0.499360 -1.993124 4.917301 C 0.871789 -3.196220 3.356276 H 0.095918 -2.735433 2.788290 H 1.676577 -3.430314 2.635936 H 0.507734 -4.127321 3.735237 Methylamine-30water-NPT-pos-1_06496 FINAL SINGLE POINT ENERGY -95.742375650147 Magnitude (Debye) : 1.49334 N 1.308671 -2.396157 4.490456 H 1.856190 -1.667165 4.080123 H 0.467377 -2.004697 4.899121 C 0.882319 -3.196219 3.355053 H 0.104055 -2.728284 2.781669 H 1.684370 -3.440382 2.628834 H 0.494014 -4.134636 3.737940 Methylamine-30water-NPT-pos-1_06497 FINAL SINGLE POINT ENERGY -95.740569626242 Magnitude (Debye) : 1.51487 N 1.307635 -2.401090 4.489568 H 1.850566 -1.679815 4.047961 H 0.436942 -2.015792 4.879574 C 0.893006 -3.197165 3.353393 H 0.107274 -2.715860 2.772531 H 1.691719 -3.447452 2.629265 H 0.479137 -4.144948 3.740407 Methylamine-30water-NPT-pos-1_06498 FINAL SINGLE POINT ENERGY -95.738283446399 Magnitude (Debye) : 1.52962 N 1.306323 -2.405853 4.488501 H 1.845857 -1.685833 4.019912 H 0.413531 -2.027534 4.857126 C 0.903235 -3.199399 3.351199 H 0.109217 -2.700505 2.763144 H 1.698964 -3.451739 2.637065 H 0.465406 -4.153638 3.740370 Methylamine-30water-NPT-pos-1_06499 FINAL SINGLE POINT ENERGY -95.736392425021 Magnitude (Debye) : 1.54194 N 1.304710 -2.410186 4.487161 H 1.840053 -1.687019 3.998906 H 0.400182 -2.040200 4.831709 C 0.912375 -3.203082 3.348447 H 0.113668 -2.684885 2.755785 H 1.707417 -3.453897 2.650750 H 0.454680 -4.157339 3.736195 Methylamine-30water-NPT-pos-1_06500 FINAL SINGLE POINT ENERGY -95.735592958402 Magnitude (Debye) : 1.55667 N 1.302938 -2.413919 4.485405 H 1.831520 -1.685381 3.987378 H 0.396891 -2.053118 4.804698 C 0.919924 -3.208191 3.345191 H 0.123462 -2.671274 2.751932 H 1.719066 -3.454907 2.667893 H 0.448007 -4.154611 3.727180 Methylamine-30water-NPT-pos-1_06501 FINAL SINGLE POINT ENERGY -95.735896926665 Magnitude (Debye) : 1.57711 N 1.301261 -2.417031 4.483103 H 1.819692 -1.682199 3.986525 H 0.400666 -2.064774 4.778587 C 0.925617 -3.214551 3.341527 H 0.139984 -2.661150 2.751905 H 1.735896 -3.455832 2.685877 H 0.445456 -4.146117 3.713611 Methylamine-30water-NPT-pos-1_06502 FINAL SINGLE POINT ENERGY -95.736695120796 Magnitude (Debye) : 1.60312 N 1.299978 -2.419652 4.480194 H 1.805310 -1.677566 3.995955 H 0.406284 -2.073160 4.756413 C 0.929520 -3.221869 3.337518 H 0.163049 -2.655007 2.754788 H 1.758912 -3.457488 2.702830 H 0.446045 -4.134560 3.696714 Methylamine-30water-NPT-pos-1_06503 FINAL SINGLE POINT ENERGY -95.737366620922 Magnitude (Debye) : 1.63049 N 1.299301 -2.422015 4.476712 H 1.790267 -1.670362 4.013751 H 0.408231 -2.076530 4.740889 C 0.932073 -3.229773 3.333147 H 0.190979 -2.652280 2.758491 H 1.787331 -3.460214 2.718245 H 0.447850 -4.124299 3.678457 Methylamine-30water-NPT-pos-1_06504 FINAL SINGLE POINT ENERGY -95.737761686154 Magnitude (Debye) : 1.65218 N 1.299193 -2.424341 4.472807 H 1.777044 -1.658745 4.037013 H 0.403542 -2.074433 4.733463 C 0.934014 -3.237879 3.328346 H 0.220903 -2.651429 2.759994 H 1.818572 -3.463916 2.732861 H 0.448484 -4.120291 3.661086 Methylamine-30water-NPT-pos-1_06505 FINAL SINGLE POINT ENERGY -95.738120433398 Magnitude (Debye) : 1.66109 N 1.299314 -2.426721 4.468703 H 1.767731 -1.641343 4.062846 H 0.393529 -2.068283 4.733876 C 0.936168 -3.245901 3.323083 H 0.249439 -2.650403 2.755938 H 1.849106 -3.468343 2.747921 H 0.446086 -4.126162 3.646340 Methylamine-30water-NPT-pos-1_06506 FINAL SINGLE POINT ENERGY -95.738602244245 Magnitude (Debye) : 1.65296 N 1.299188 -2.429054 4.464625 H 1.763047 -1.618736 4.089323 H 0.382651 -2.060862 4.740566 C 0.939164 -3.253736 3.317423 H 0.273831 -2.647597 2.743631 H 1.875598 -3.473357 2.764410 H 0.440401 -4.142219 3.634731 Methylamine-30water-NPT-pos-1_06507 FINAL SINGLE POINT ENERGY -95.738963663937 Magnitude (Debye) : 1.62753 N 1.298424 -2.431079 4.460731 H 1.762109 -1.594036 4.115683 H 0.375789 -2.055209 4.751512 C 0.943248 -3.261430 3.311494 H 0.293088 -2.642941 2.722141 H 1.895782 -3.479073 2.782599 H 0.433003 -4.165060 3.625451 Methylamine-30water-NPT-pos-1_06508 FINAL SINGLE POINT ENERGY -95.738962542165 Magnitude (Debye) : 1.58768 N 1.296825 -2.432492 4.457115 H 1.763139 -1.571890 4.141724 H 0.376155 -2.053731 4.764925 C 0.948277 -3.269024 3.305407 H 0.308292 -2.638297 2.692759 H 1.908917 -3.485852 2.801939 H 0.426444 -4.189208 3.617019 Methylamine-30water-NPT-pos-1_06509 FINAL SINGLE POINT ENERGY -95.738820411324 Magnitude (Debye) : 1.53789 N 1.294387 -2.433092 4.453822 H 1.764472 -1.556705 4.167081 H 0.384406 -2.057762 4.779662 C 0.953871 -3.276455 3.299221 H 0.321807 -2.636738 2.658451 H 1.915909 -3.494252 2.821166 H 0.423105 -4.209303 3.608056 Methylamine-30water-NPT-pos-1_06510 FINAL SINGLE POINT ENERGY -95.738974997737 Magnitude (Debye) : 1.48295 N 1.291261 -2.432878 4.450861 H 1.765248 -1.551214 4.190917 H 0.398538 -2.067425 4.795447 C 0.959584 -3.283556 3.292978 H 0.336106 -2.641310 2.622769 H 1.919108 -3.504947 2.838563 H 0.424452 -4.221573 3.597760 Methylamine-30water-NPT-pos-1_06511 FINAL SINGLE POINT ENERGY -95.739662766708 Magnitude (Debye) : 1.42719 N 1.287704 -2.432086 4.448204 H 1.765676 -1.555759 4.211959 H 0.414315 -2.081729 4.812906 C 0.965044 -3.290106 3.286729 H 0.352931 -2.654060 2.588884 H 1.921696 -3.518580 2.852380 H 0.430744 -4.224441 3.586061 Methylamine-30water-NPT-pos-1_06512 FINAL SINGLE POINT ENERGY -95.740800254697 Magnitude (Debye) : 1.37373 N 1.283992 -2.431148 4.445777 H 1.767001 -1.568166 4.228705 H 0.426473 -2.098997 4.833255 C 0.970070 -3.295860 3.280530 H 0.372951 -2.675580 2.558967 H 1.926620 -3.535536 2.861364 H 0.440982 -4.218667 3.573617 Methylamine-30water-NPT-pos-1_06513 FINAL SINGLE POINT ENERGY -95.742088737263 Magnitude (Debye) : 1.32403 N 1.280278 -2.430585 4.443495 H 1.771156 -1.584251 4.239712 H 0.430930 -2.117683 4.857414 C 0.974759 -3.300577 3.274411 H 0.395704 -2.704892 2.533842 H 1.935414 -3.555677 2.865248 H 0.453013 -4.207238 3.561731 Methylamine-30water-NPT-pos-1_06514 FINAL SINGLE POINT ENERGY -95.743043098186 Magnitude (Debye) : 1.27747 N 1.276492 -2.430847 4.441317 H 1.779973 -1.599247 4.244021 H 0.427062 -2.137136 4.884829 C 0.979502 -3.304068 3.268392 H 0.419688 -2.739564 2.512826 H 1.947597 -3.578218 2.864892 H 0.463873 -4.194829 3.552151 Methylamine-30water-NPT-pos-1_06515 FINAL SINGLE POINT ENERGY -95.743325533253 Magnitude (Debye) : 1.23175 N 1.272397 -2.432159 4.439274 H 1.793965 -1.610007 4.241606 H 0.418056 -2.157597 4.913004 C 0.984867 -3.306281 3.262533 H 0.442599 -2.776088 2.493839 H 1.961085 -3.601853 2.861996 H 0.470595 -4.186451 3.546638 Methylamine-30water-NPT-pos-1_06516 FINAL SINGLE POINT ENERGY -95.743085263900 Magnitude (Debye) : 1.18414 N 1.267799 -2.434469 4.437403 H 1.811429 -1.616599 4.233588 H 0.408911 -2.179468 4.938326 C 0.991373 -3.307391 3.256982 H 0.461865 -2.810634 2.474044 H 1.973251 -3.625088 2.858541 H 0.471415 -4.185314 3.546268 Methylamine-30water-NPT-pos-1_06517 FINAL SINGLE POINT ENERGY -95.742689604615 Magnitude (Debye) : 1.13328 N 1.262696 -2.437536 4.435676 H 1.828791 -1.621803 4.221981 H 0.403926 -2.202673 4.957461 C 0.999260 -3.307819 3.251948 H 0.475524 -2.840148 2.451207 H 1.981937 -3.646568 2.856281 H 0.466691 -4.191162 3.550852 Methylamine-30water-NPT-pos-1_06518 FINAL SINGLE POINT ENERGY -95.742294864712 Magnitude (Debye) : 1.08022 N 1.257282 -2.441103 4.433973 H 1.842044 -1.629069 4.209095 H 0.405164 -2.226480 4.968441 C 1.008385 -3.308113 3.247598 H 0.483104 -2.863269 2.425227 H 1.986086 -3.665315 2.856419 H 0.458703 -4.200586 3.558954 Methylamine-30water-NPT-pos-1_06519 FINAL SINGLE POINT ENERGY -95.741761806353 Magnitude (Debye) : 1.02850 N 1.251892 -2.445025 4.432095 H 1.848182 -1.640659 4.196964 H 0.411936 -2.249621 4.971197 C 1.018282 -3.308766 3.243976 H 0.485831 -2.880382 2.398647 H 1.985978 -3.680854 2.859452 H 0.450517 -4.208972 3.568507 Methylamine-30water-NPT-pos-1_06520 FINAL SINGLE POINT ENERGY -95.740940956008 Magnitude (Debye) : 0.98358 N 1.246926 -2.449326 4.429803 H 1.846024 -1.656713 4.186956 H 0.420954 -2.270529 4.967599 C 1.028320 -3.310120 3.241027 H 0.485979 -2.892836 2.375613 H 1.983216 -3.693264 2.865157 H 0.444851 -4.212422 3.577498 Methylamine-30water-NPT-pos-1_06521 FINAL SINGLE POINT ENERGY -95.740019127197 Magnitude (Debye) : 0.95185 N 1.242770 -2.454185 4.426864 H 1.836478 -1.675021 4.179558 H 0.427242 -2.287655 4.960860 C 1.037853 -3.312345 3.238675 H 0.485929 -2.902042 2.360189 H 1.980418 -3.703129 2.872698 H 0.443436 -4.208771 3.584415 Methylamine-30water-NPT-pos-1_06522 FINAL SINGLE POINT ENERGY -95.739575501744 Magnitude (Debye) : 0.93963 N 1.239663 -2.459879 4.423145 H 1.822297 -1.691327 4.174334 H 0.426161 -2.299885 4.954109 C 1.046353 -3.315465 3.236866 H 0.487509 -2.908924 2.355081 H 1.980578 -3.711314 2.880903 H 0.446780 -4.197910 3.588447 Methylamine-30water-NPT-pos-1_06523 FINAL SINGLE POINT ENERGY -95.740034414635 Magnitude (Debye) : 0.95137 N 1.237576 -2.466667 4.418718 H 1.807092 -1.700477 4.170211 H 0.415987 -2.306944 4.948561 C 1.053522 -3.319389 3.235570 H 0.491689 -2.913721 2.361025 H 1.986073 -3.718579 2.888675 H 0.454121 -4.181787 3.589574 Methylamine-30water-NPT-pos-1_06524 FINAL SINGLE POINT ENERGY -95.741019818732 Magnitude (Debye) : 0.98703 N 1.236259 -2.474631 4.413870 H 1.793514 -1.698686 4.166197 H 0.398999 -2.309467 4.942777 C 1.059379 -3.323964 3.234761 H 0.498468 -2.915971 2.376630 H 1.997680 -3.725161 2.895393 H 0.463511 -4.164209 3.588569 Methylamine-30water-NPT-pos-1_06525 FINAL SINGLE POINT ENERGY -95.741594448056 Magnitude (Debye) : 1.04075 N 1.235463 -2.483546 4.408972 H 1.781572 -1.685914 4.162144 H 0.379948 -2.308669 4.933771 C 1.064275 -3.329032 3.234420 H 0.506876 -2.914589 2.398558 H 2.014183 -3.730615 2.901051 H 0.472165 -4.150225 3.586821 Methylamine-30water-NPT-pos-1_06526 FINAL SINGLE POINT ENERGY -95.741442207952 Magnitude (Debye) : 1.10327 N 1.235098 -2.492895 4.404346 H 1.768784 -1.666196 4.158791 H 0.363507 -2.305914 4.918775 C 1.068766 -3.334488 3.234553 H 0.515171 -2.908116 2.422141 H 2.032852 -3.734046 2.906067 H 0.477325 -4.144768 3.585811 Methylamine-30water-NPT-pos-1_06527 FINAL SINGLE POINT ENERGY -95.741334830721 Magnitude (Debye) : 1.16603 N 1.235213 -2.502056 4.400225 H 1.752032 -1.645545 4.157080 H 0.352563 -2.302428 4.896380 C 1.073375 -3.340363 3.235211 H 0.521448 -2.895297 2.442680 H 2.050495 -3.734573 2.910915 H 0.477555 -4.150705 3.586277 Methylamine-30water-NPT-pos-1_06528 FINAL SINGLE POINT ENERGY -95.741898784111 Magnitude (Debye) : 1.22394 N 1.235911 -2.510505 4.396771 H 1.729353 -1.629416 4.157460 H 0.347566 -2.299135 4.866872 C 1.078351 -3.346823 3.236440 H 0.524624 -2.875965 2.457177 H 2.064461 -3.731718 2.915819 H 0.473656 -4.167454 3.587616 Methylamine-30water-NPT-pos-1_06529 FINAL SINGLE POINT ENERGY -95.742626016923 Magnitude (Debye) : 1.27568 N 1.237287 -2.517932 4.394088 H 1.700718 -1.621129 4.159586 H 0.346550 -2.296574 4.832079 C 1.083576 -3.354071 3.238202 H 0.525200 -2.851752 2.465484 H 2.073308 -3.725601 2.920589 H 0.468340 -4.191379 3.588098 Methylamine-30water-NPT-pos-1_06530 FINAL SINGLE POINT ENERGY -95.742515806674 Magnitude (Debye) : 1.32255 N 1.239388 -2.524281 4.392235 H 1.668047 -1.621169 4.162303 H 0.345724 -2.294923 4.794867 C 1.088663 -3.362193 3.240343 H 0.525078 -2.825962 2.469894 H 2.077086 -3.716951 2.924594 H 0.464934 -4.217559 3.585704 Methylamine-30water-NPT-pos-1_06531 FINAL SINGLE POINT ENERGY -95.741291064492 Magnitude (Debye) : 1.36737 N 1.242158 -2.529732 4.391263 H 1.634807 -1.627064 4.163782 H 0.340842 -2.294217 4.758288 C 1.093135 -3.371111 3.242649 H 0.526587 -2.802612 2.473599 H 2.077270 -3.706972 2.926855 H 0.466179 -4.241530 3.578906 Methylamine-30water-NPT-pos-1_06532 FINAL SINGLE POINT ENERGY -95.739680882043 Magnitude (Debye) : 1.41370 N 1.245358 -2.534623 4.391258 H 1.605189 -1.634062 4.161847 H 0.329251 -2.294722 4.724614 C 1.096593 -3.380605 3.244912 H 0.531534 -2.785333 2.479262 H 2.076323 -3.697086 2.926246 H 0.473587 -4.260316 3.567052 Methylamine-30water-NPT-pos-1_06533 FINAL SINGLE POINT ENERGY -95.738718133794 Magnitude (Debye) : 1.46465 N 1.248567 -2.539285 4.392350 H 1.582815 -1.637176 4.154595 H 0.311498 -2.297187 4.694853 C 1.098836 -3.390383 3.246962 H 0.540699 -2.776616 2.488271 H 2.076840 -3.688583 2.921812 H 0.487227 -4.272880 3.550464 Methylamine-30water-NPT-pos-1_06534 FINAL SINGLE POINT ENERGY -95.738604403299 Magnitude (Debye) : 1.52104 N 1.251293 -2.543843 4.394628 H 1.569423 -1.634235 4.141221 H 0.291112 -2.302606 4.669069 C 1.099962 -3.400130 3.248662 H 0.553708 -2.777442 2.500507 H 2.080484 -3.682259 2.913142 H 0.505737 -4.280278 3.530369 Methylamine-30water-NPT-pos-1_06535 FINAL SINGLE POINT ENERGY -95.738473269705 Magnitude (Debye) : 1.58004 N 1.253142 -2.548136 4.398057 H 1.564464 -1.627568 4.122544 H 0.272812 -2.311681 4.647098 C 1.100401 -3.409550 3.249907 H 0.569047 -2.787122 2.514345 H 2.087271 -3.678254 2.900642 H 0.526513 -4.285576 3.508718 Methylamine-30water-NPT-pos-1_06536 FINAL SINGLE POINT ENERGY -95.737694712160 Magnitude (Debye) : 1.63544 N 1.253893 -2.551846 4.402456 H 1.565918 -1.622548 4.100752 H 0.260570 -2.324432 4.629045 C 1.100849 -3.418407 3.250651 H 0.584200 -2.803358 2.526833 H 2.095666 -3.676172 2.885510 H 0.546258 -4.293210 3.487834 Methylamine-30water-NPT-pos-1_06537 FINAL SINGLE POINT ENERGY -95.736920034256 Magnitude (Debye) : 1.67959 N 1.253505 -2.554723 4.407546 H 1.571456 -1.624573 4.078575 H 0.256394 -2.340112 4.615415 C 1.102076 -3.426607 3.250957 H 0.596025 -2.822715 2.534230 H 2.103412 -3.675385 2.869434 H 0.562084 -4.307395 3.469814 Methylamine-30water-NPT-pos-1_06538 FINAL SINGLE POINT ENERGY -95.737193125371 Magnitude (Debye) : 1.70596 N 1.252093 -2.556726 4.413006 H 1.579215 -1.636858 4.058472 H 0.259819 -2.357332 4.607030 C 1.104653 -3.434259 3.250978 H 0.601597 -2.841762 2.533227 H 2.108501 -3.675313 2.854162 H 0.572817 -4.329905 3.455922 Methylamine-30water-NPT-pos-1_06539 FINAL SINGLE POINT ENERGY -95.738406912249 Magnitude (Debye) : 1.71095 N 1.249902 -2.558053 4.418512 H 1.588118 -1.659536 4.042052 H 0.267936 -2.374259 4.604853 C 1.108750 -3.441640 3.250853 H 0.599369 -2.858618 2.522629 H 2.109857 -3.675567 2.841128 H 0.579530 -4.358818 3.446357 Methylamine-30water-NPT-pos-1_06540 FINAL SINGLE POINT ENERGY -95.739323508595 Magnitude (Debye) : 1.69484 N 1.247249 -2.559116 4.423776 H 1.597989 -1.689617 4.029759 H 0.276121 -2.388893 4.609767 C 1.114099 -3.449027 3.250601 H 0.589925 -2.873821 2.504379 H 2.107642 -3.675977 2.831202 H 0.584782 -4.389445 3.440587 Methylamine-30water-NPT-pos-1_06541 FINAL SINGLE POINT ENERGY -95.739172171281 Magnitude (Debye) : 1.66204 N 1.244408 -2.560467 4.428581 H 1.609498 -1.721625 4.020835 H 0.279783 -2.399471 4.622251 C 1.120129 -3.456577 3.250119 H 0.575633 -2.889674 2.482870 H 2.103250 -3.676559 2.824592 H 0.591317 -4.416526 3.437863 Methylamine-30water-NPT-pos-1_06542 FINAL SINGLE POINT ENERGY -95.738517134598 Magnitude (Debye) : 1.62019 N 1.241473 -2.562662 4.432809 H 1.623756 -1.749206 4.013813 H 0.276787 -2.404872 4.641964 C 1.126163 -3.464312 3.249290 H 0.559549 -2.908766 2.463141 H 2.099019 -3.677445 2.820906 H 0.601132 -4.436035 3.437590 Methylamine-30water-NPT-pos-1_06543 FINAL SINGLE POINT ENERGY -95.738332298475 Magnitude (Debye) : 1.57793 N 1.238331 -2.566071 4.436396 H 1.641324 -1.767718 4.007670 H 0.268838 -2.404807 4.667448 C 1.131590 -3.472151 3.248062 H 0.544423 -2.932833 2.449292 H 2.097616 -3.678760 2.819387 H 0.615117 -4.446060 3.439478 Methylamine-30water-NPT-pos-1_06544 FINAL SINGLE POINT ENERGY -95.738822809806 Magnitude (Debye) : 1.54197 N 1.234805 -2.570731 4.439256 H 1.661159 -1.776402 4.003018 H 0.260479 -2.399698 4.696276 C 1.135997 -3.479940 3.246464 H 0.532149 -2.962311 2.443679 H 2.101142 -3.680457 2.819309 H 0.633010 -4.447085 3.443615 Methylamine-30water-NPT-pos-1_06545 FINAL SINGLE POINT ENERGY -95.739460642859 Magnitude (Debye) : 1.51483 N 1.230826 -2.576389 4.441259 H 1.680562 -1.778193 4.002128 H 0.256656 -2.390410 4.725619 C 1.139262 -3.487476 3.244588 H 0.523518 -2.996321 2.446669 H 2.110280 -3.682200 2.820376 H 0.653506 -4.441948 3.450493 Methylamine-30water-NPT-pos-1_06546 FINAL SINGLE POINT ENERGY -95.739824658388 Magnitude (Debye) : 1.49433 N 1.226488 -2.582677 4.442289 H 1.696319 -1.777501 4.007694 H 0.260713 -2.378032 4.752908 C 1.141587 -3.494539 3.242579 H 0.518089 -3.032838 2.456651 H 2.123952 -3.683369 2.822880 H 0.674545 -4.435418 3.460986 Methylamine-30water-NPT-pos-1_06547 FINAL SINGLE POINT ENERGY -95.740060526128 Magnitude (Debye) : 1.47488 N 1.222010 -2.589275 4.442296 H 1.706016 -1.778029 4.021544 H 0.273452 -2.363680 4.776344 C 1.143414 -3.500952 3.240652 H 0.514161 -3.068999 2.470260 H 2.139731 -3.683226 2.827497 H 0.693924 -4.433003 3.476128 Methylamine-30water-NPT-pos-1_06548 FINAL SINGLE POINT ENERGY -95.740597958939 Magnitude (Debye) : 1.45029 N 1.217679 -2.595995 4.441310 H 1.708818 -1.781616 4.043979 H 0.293017 -2.348332 4.795180 C 1.145250 -3.506684 3.239113 H 0.509071 -3.101679 2.483050 H 2.154722 -3.681138 2.834871 H 0.710252 -4.438824 3.496602 Methylamine-30water-NPT-pos-1_06549 FINAL SINGLE POINT ENERGY -95.741470786056 Magnitude (Debye) : 1.41674 N 1.213785 -2.602812 4.439414 H 1.705747 -1.787875 4.073677 H 0.315351 -2.332706 4.809765 C 1.147447 -3.511914 3.238320 H 0.500141 -3.128390 2.490894 H 2.166471 -3.676742 2.845249 H 0.723719 -4.453536 3.522067 Methylamine-30water-NPT-pos-1_06550 FINAL SINGLE POINT ENERGY -95.742144534842 Magnitude (Debye) : 1.37422 N 1.210548 -2.609846 4.436741 H 1.699537 -1.794370 4.108001 H 0.335331 -2.317318 4.821222 C 1.150039 -3.516969 3.238578 H 0.486154 -3.148229 2.491796 H 2.173580 -3.670019 2.858272 H 0.735952 -4.474036 3.550857 Methylamine-30water-NPT-pos-1_06551 FINAL SINGLE POINT ENERGY -95.742091685188 Magnitude (Debye) : 1.32587 N 1.208042 -2.617284 4.433482 H 1.693933 -1.797535 4.143715 H 0.348594 -2.302826 4.830703 C 1.152719 -3.522158 3.240035 H 0.468327 -3.162168 2.486865 H 2.176011 -3.661269 2.872951 H 0.749041 -4.495212 3.580359 Methylamine-30water-NPT-pos-1_06552 FINAL SINGLE POINT ENERGY -95.741415678838 Magnitude (Debye) : 1.27632 N 1.206173 -2.625210 4.429877 H 1.692251 -1.794617 4.178017 H 0.353284 -2.290488 4.838461 C 1.154964 -3.527649 3.242666 H 0.449825 -3.172403 2.479526 H 2.175030 -3.651036 2.887771 H 0.764583 -4.512167 3.607773 Methylamine-30water-NPT-pos-1_06553 FINAL SINGLE POINT ENERGY -95.740500473306 Magnitude (Debye) : 1.23020 N 1.204763 -2.633432 4.426187 H 1.695806 -1.785870 4.209313 H 0.350491 -2.282274 4.843489 C 1.156238 -3.533447 3.246347 H 0.434294 -3.181324 2.473749 H 2.172794 -3.639984 2.900944 H 0.783232 -4.521664 3.630780 Methylamine-30water-NPT-pos-1_06554 FINAL SINGLE POINT ENERGY -95.739693970794 Magnitude (Debye) : 1.19143 N 1.203658 -2.641491 4.422671 H 1.703511 -1.775017 4.237096 H 0.343102 -2.280382 4.844037 C 1.156166 -3.539432 3.250907 H 0.424564 -3.190794 2.472631 H 2.171536 -3.628755 2.910772 H 0.804658 -4.522749 3.647967 Methylamine-30water-NPT-pos-1_06555 FINAL SINGLE POINT ENERGY -95.739365433546 Magnitude (Debye) : 1.16318 N 1.202778 -2.648842 4.419572 H 1.712932 -1.767357 4.261243 H 0.334146 -2.286504 4.838524 C 1.154669 -3.545394 3.256157 H 0.421978 -3.201846 2.477722 H 2.172593 -3.617861 2.916046 H 0.827669 -4.516935 3.659054 Methylamine-30water-NPT-pos-1_06556 FINAL SINGLE POINT ENERGY -95.739653558959 Magnitude (Debye) : 1.14737 N 1.202095 -2.655069 4.417098 H 1.721684 -1.767329 4.281509 H 0.325623 -2.301287 4.826232 C 1.152017 -3.551049 3.261885 H 0.426186 -3.214625 2.488842 H 2.175751 -3.607663 2.916311 H 0.850437 -4.508066 3.664948 Methylamine-30water-NPT-pos-1_06557 FINAL SINGLE POINT ENERGY -95.740284302837 Magnitude (Debye) : 1.14340 N 1.201614 -2.659995 4.415391 H 1.728311 -1.777029 4.297439 H 0.317984 -2.324125 4.807592 C 1.148776 -3.556075 3.267880 H 0.435150 -3.228423 2.504122 H 2.179357 -3.598431 2.911867 H 0.870854 -4.501646 3.667506 Methylamine-30water-NPT-pos-1_06558 FINAL SINGLE POINT ENERGY -95.740940207233 Magnitude (Debye) : 1.14759 N 1.201345 -2.663721 4.414507 H 1.732668 -1.795664 4.308479 H 0.310113 -2.353247 4.784118 C 1.145672 -3.560210 3.273984 H 0.445393 -3.241840 2.520278 H 2.181108 -3.590429 2.903540 H 0.887109 -4.503151 3.668831 Methylamine-30water-NPT-pos-1_06559 FINAL SINGLE POINT ENERGY -95.741494268156 Magnitude (Debye) : 1.15485 N 1.201265 -2.666606 4.414436 H 1.736002 -1.819602 4.314128 H 0.299877 -2.386078 4.758031 C 1.143397 -3.563416 3.280160 H 0.452718 -3.253166 2.533398 H 2.178985 -3.583962 2.892369 H 0.898335 -4.515537 3.670177 Methylamine-30water-NPT-pos-1_06560 FINAL SINGLE POINT ENERGY -95.741924619699 Magnitude (Debye) : 1.16135 N 1.201267 -2.669187 4.415146 H 1.740620 -1.843129 4.314056 H 0.285331 -2.419823 4.731605 C 1.142403 -3.565964 3.286450 H 0.453583 -3.261063 2.540429 H 2.171927 -3.579353 2.879332 H 0.904847 -4.537497 3.671221 Methylamine-30water-NPT-pos-1_06561 FINAL SINGLE POINT ENERGY -95.742147641571 Magnitude (Debye) : 1.16571 N 1.201130 -2.672003 4.416623 H 1.748769 -1.860405 4.308219 H 0.266261 -2.452023 4.706488 C 1.142782 -3.568322 3.292832 H 0.446655 -3.265231 2.540802 H 2.160102 -3.576872 2.865142 H 0.907767 -4.564126 3.670398 Methylamine-30water-NPT-pos-1_06562 FINAL SINGLE POINT ENERGY -95.741853787253 Magnitude (Debye) : 1.16880 N 1.200609 -2.675371 4.418865 H 1.760809 -1.868343 4.297028 H 0.244906 -2.480766 4.683448 C 1.144260 -3.570944 3.299089 H 0.433353 -3.266547 2.536900 H 2.144850 -3.576662 2.850135 H 0.908394 -4.589320 3.665940 Methylamine-30water-NPT-pos-1_06563 FINAL SINGLE POINT ENERGY -95.740728104771 Magnitude (Debye) : 1.17349 N 1.199574 -2.679284 4.421850 H 1.774136 -1.868250 4.281505 H 0.225140 -2.504548 4.662686 C 1.146345 -3.574141 3.304851 H 0.416907 -3.266537 2.532859 H 2.128352 -3.578701 2.834303 H 0.907787 -4.607998 3.656754 Methylamine-30water-NPT-pos-1_06564 FINAL SINGLE POINT ENERGY -95.739143190553 Magnitude (Debye) : 1.18461 N 1.198059 -2.683512 4.425509 H 1.784175 -1.864507 4.263199 H 0.210757 -2.522114 4.644321 C 1.148507 -3.578054 3.309710 H 0.400843 -3.266677 2.532775 H 2.113051 -3.582797 2.817463 H 0.906623 -4.617289 3.642778 Methylamine-30water-NPT-pos-1_06565 FINAL SINGLE POINT ENERGY -95.738118067984 Magnitude (Debye) : 1.20839 N 1.196221 -2.687799 4.429728 H 1.786531 -1.861818 4.243834 H 0.204020 -2.532449 4.628666 C 1.150333 -3.582661 3.313316 H 0.387897 -3.267936 2.539468 H 2.100940 -3.588597 2.799570 H 0.905159 -4.616957 3.624983 Methylamine-30water-NPT-pos-1_06566 FINAL SINGLE POINT ENERGY -95.738212591534 Magnitude (Debye) : 1.25039 N 1.194269 -2.691987 4.434360 H 1.778547 -1.863264 4.224903 H 0.204971 -2.534855 4.616252 C 1.151619 -3.587778 3.315403 H 0.379526 -3.270611 2.553989 H 2.092954 -3.595619 2.781028 H 0.903231 -4.609428 3.605198 Methylamine-30water-NPT-pos-1_06567 FINAL SINGLE POINT ENERGY -95.739016878897 Magnitude (Debye) : 1.31232 N 1.192419 -2.696063 4.439243 H 1.759924 -1.869537 4.207368 H 0.211445 -2.529014 4.607727 C 1.152387 -3.593081 3.315803 H 0.375751 -3.274297 2.575541 H 2.088792 -3.603289 2.762827 H 0.900293 -4.599426 3.585831 Methylamine-30water-NPT-pos-1_06568 FINAL SINGLE POINT ENERGY -95.739749776718 Magnitude (Debye) : 1.38976 N 1.190844 -2.700161 4.444242 H 1.732712 -1.878830 4.191434 H 0.219762 -2.515071 4.603695 C 1.152845 -3.598186 3.314483 H 0.375150 -3.277944 2.601637 H 2.087239 -3.611009 2.746391 H 0.895617 -4.592848 3.569401 Methylamine-30water-NPT-pos-1_06569 FINAL SINGLE POINT ENERGY -95.740143654564 Magnitude (Debye) : 1.47292 N 1.189608 -2.704540 4.449277 H 1.700847 -1.887253 4.176482 H 0.226177 -2.493781 4.604499 C 1.153287 -3.602820 3.311595 H 0.375052 -3.280024 2.628494 H 2.086777 -3.618230 2.733209 H 0.888740 -4.594557 3.557867 Methylamine-30water-NPT-pos-1_06570 FINAL SINGLE POINT ENERGY -95.740449997916 Magnitude (Debye) : 1.55004 N 1.188618 -2.709469 4.454336 H 1.668978 -1.890185 4.161336 H 0.228664 -2.466738 4.610005 C 1.153946 -3.606981 3.307482 H 0.372196 -3.278909 2.651870 H 2.086161 -3.624518 2.724438 H 0.879992 -4.605934 3.551981 Methylamine-30water-NPT-pos-1_06571 FINAL SINGLE POINT ENERGY -95.740713178509 Magnitude (Debye) : 1.61153 N 1.187669 -2.715037 4.459408 H 1.640697 -1.884756 4.145095 H 0.227883 -2.436519 4.619512 C 1.154852 -3.610937 3.302588 H 0.364050 -3.273507 2.668372 H 2.084790 -3.629566 2.720599 H 0.870627 -4.624139 3.551118 Methylamine-30water-NPT-pos-1_06572 FINAL SINGLE POINT ENERGY -95.740342906883 Magnitude (Debye) : 1.65255 N 1.186573 -2.721001 4.464407 H 1.617282 -1.872031 4.128095 H 0.226525 -2.406491 4.631910 C 1.155743 -3.615037 3.297322 H 0.350290 -3.263903 2.676670 H 2.082844 -3.633185 2.721459 H 0.862350 -4.643771 3.553709 Methylamine-30water-NPT-pos-1_06573 FINAL SINGLE POINT ENERGY -95.738879419063 Magnitude (Debye) : 1.67334 N 1.185237 -2.726853 4.469157 H 1.598121 -1.856684 4.112051 H 0.227621 -2.380239 4.646007 C 1.156106 -3.619507 3.291980 H 0.333279 -3.251533 2.677724 H 2.081197 -3.635287 2.726104 H 0.856666 -4.659356 3.557902 Methylamine-30water-NPT-pos-1_06574 FINAL SINGLE POINT ENERGY -95.736897071008 Magnitude (Debye) : 1.67810 N 1.183662 -2.732040 4.473435 H 1.582131 -1.844495 4.099228 H 0.233075 -2.360891 4.660814 C 1.155340 -3.624366 3.286755 H 0.317034 -3.238675 2.673862 H 2.081088 -3.635851 2.733216 H 0.854459 -4.667070 3.562080 Methylamine-30water-NPT-pos-1_06575 FINAL SINGLE POINT ENERGY -95.735605636685 Magnitude (Debye) : 1.67324 N 1.181917 -2.736165 4.477029 H 1.568778 -1.839942 4.091483 H 0.242925 -2.350596 4.675735 C 1.152949 -3.629442 3.281777 H 0.305602 -3.227667 2.667574 H 2.083570 -3.634902 2.741501 H 0.855852 -4.665482 3.565162 Methylamine-30water-NPT-pos-1_06576 FINAL SINGLE POINT ENERGY -95.735631873209 Magnitude (Debye) : 1.66490 N 1.180123 -2.739089 4.479773 H 1.558360 -1.844999 4.089683 H 0.255233 -2.350228 4.690643 C 1.148702 -3.634404 3.277124 H 0.301840 -3.220290 2.660705 H 2.088916 -3.632503 2.750111 H 0.860203 -4.655749 3.566759 Methylamine-30water-NPT-pos-1_06577 FINAL SINGLE POINT ENERGY -95.736534337318 Magnitude (Debye) : 1.65637 N 1.178441 -2.740947 4.481564 H 1.551920 -1.858783 4.093506 H 0.266471 -2.359358 4.705868 C 1.142690 -3.638809 3.272819 H 0.306843 -3.217451 2.654114 H 2.096304 -3.628776 2.758856 H 0.866186 -4.641492 3.567233 Methylamine-30water-NPT-pos-1_06578 FINAL SINGLE POINT ENERGY -95.737511063004 Magnitude (Debye) : 1.64665 N 1.177022 -2.742133 4.482397 H 1.551047 -1.877674 4.101499 H 0.272511 -2.376570 4.722039 C 1.135312 -3.642168 3.268875 H 0.319789 -3.219066 2.647583 H 2.104014 -3.623954 2.768084 H 0.872020 -4.628166 3.567605 Methylamine-30water-NPT-pos-1_06579 FINAL SINGLE POINT ENERGY -95.738421606667 Magnitude (Debye) : 1.63110 N 1.175922 -2.743201 4.482374 H 1.557475 -1.896085 4.111449 H 0.270319 -2.400115 4.739656 C 1.127173 -3.644083 3.265348 H 0.338032 -3.224066 2.639822 H 2.110033 -3.618421 2.778346 H 0.875945 -4.621429 3.569122 Methylamine-30water-NPT-pos-1_06580 FINAL SINGLE POINT ENERGY -95.739695096330 Magnitude (Debye) : 1.60418 N 1.175033 -2.744674 4.481668 H 1.572286 -1.908408 4.121261 H 0.259739 -2.428568 4.758525 C 1.118932 -3.644415 3.262407 H 0.357539 -3.230591 2.628673 H 2.112736 -3.612703 2.790020 H 0.876853 -4.624619 3.572460 Methylamine-30water-NPT-pos-1_06581 FINAL SINGLE POINT ENERGY -95.741200761218 Magnitude (Debye) : 1.56247 N 1.174119 -2.746827 4.480434 H 1.594739 -1.911874 4.130144 H 0.243961 -2.460957 4.777483 C 1.111132 -3.643385 3.260341 H 0.373936 -3.236541 2.611778 H 2.111388 -3.607426 2.803077 H 0.874662 -4.636878 3.577085 Methylamine-30water-NPT-pos-1_06582 FINAL SINGLE POINT ENERGY -95.742108377824 Magnitude (Debye) : 1.50597 N 1.172973 -2.749609 4.478747 H 1.621640 -1.908116 4.139115 H 0.228112 -2.496319 4.794759 C 1.104066 -3.641451 3.259448 H 0.384139 -3.240461 2.587839 H 2.106353 -3.603236 2.816990 H 0.870072 -4.653688 3.581367 Methylamine-30water-NPT-pos-1_06583 FINAL SINGLE POINT ENERGY -95.741966179873 Magnitude (Debye) : 1.43741 N 1.171511 -2.752774 4.476612 H 1.648130 -1.901801 4.150184 H 0.217066 -2.533277 4.808701 C 1.097720 -3.639067 3.259871 H 0.387698 -3.242262 2.557879 H 2.098995 -3.600715 2.830795 H 0.863975 -4.669231 3.583367 Methylamine-30water-NPT-pos-1_06584 FINAL SINGLE POINT ENERGY -95.741231012340 Magnitude (Debye) : 1.36125 N 1.169778 -2.756076 4.474010 H 1.669352 -1.897844 4.165059 H 0.213826 -2.569990 4.818398 C 1.091840 -3.636514 3.261502 H 0.386693 -3.243109 2.525363 H 2.091291 -3.600312 2.843275 H 0.857020 -4.678617 3.581601 Methylamine-30water-NPT-pos-1_06585 FINAL SINGLE POINT ENERGY -95.740762755959 Magnitude (Debye) : 1.28362 N 1.167915 -2.759395 4.470937 H 1.681810 -1.899435 4.184405 H 0.218780 -2.604380 4.824025 C 1.086115 -3.633885 3.264029 H 0.384321 -3.244570 2.494986 H 2.085191 -3.602317 2.853252 H 0.849449 -4.679064 3.575443 Methylamine-30water-NPT-pos-1_06586 FINAL SINGLE POINT ENERGY -95.740965925599 Magnitude (Debye) : 1.21218 N 1.166119 -2.762770 4.467411 H 1.684045 -1.907232 4.207690 H 0.229633 -2.634434 4.826903 C 1.080347 -3.631130 3.267035 H 0.383437 -3.247778 2.471116 H 2.081917 -3.606868 2.859919 H 0.841088 -4.670283 3.565230 Methylamine-30water-NPT-pos-1_06587 FINAL SINGLE POINT ENERGY -95.741445269392 Magnitude (Debye) : 1.15519 N 1.164604 -2.766400 4.463499 H 1.676862 -1.919137 4.233339 H 0.242025 -2.658550 4.829296 C 1.074557 -3.628109 3.270080 H 0.385755 -3.253018 2.456756 H 2.081501 -3.613971 2.863071 H 0.831379 -4.654487 3.552207 Methylamine-30water-NPT-pos-1_06588 FINAL SINGLE POINT ENERGY -95.741657763989 Magnitude (Debye) : 1.11953 N 1.163507 -2.770620 4.459349 H 1.663163 -1.930474 4.259037 H 0.251073 -2.675831 4.833772 C 1.068980 -3.624633 3.272767 H 0.391625 -3.259651 2.453067 H 2.082825 -3.623510 2.863129 H 0.819456 -4.636006 3.538313 Methylamine-30water-NPT-pos-1_06589 FINAL SINGLE POINT ENERGY -95.741786744029 Magnitude (Debye) : 1.10813 N 1.162792 -2.775792 4.455210 H 1.647013 -1.935176 4.282275 H 0.253705 -2.686242 4.842133 C 1.064000 -3.620537 3.274792 H 0.400031 -3.266189 2.459201 H 2.084124 -3.635253 2.860941 H 0.804344 -4.620188 3.525763 Methylamine-30water-NPT-pos-1_06590 FINAL SINGLE POINT ENERGY -95.742352045206 Magnitude (Debye) : 1.11800 N 1.162261 -2.782107 4.451415 H 1.631644 -1.928688 4.301119 H 0.250379 -2.690553 4.854497 C 1.060038 -3.615801 3.276013 H 0.408706 -3.270457 2.472345 H 2.083653 -3.648870 2.857492 H 0.785383 -4.611406 3.516428 Methylamine-30water-NPT-pos-1_06591 FINAL SINGLE POINT ENERGY -95.743018400036 Magnitude (Debye) : 1.14128 N 1.161715 -2.789364 4.448332 H 1.617532 -1.911259 4.314719 H 0.244625 -2.690103 4.869290 C 1.057431 -3.610688 3.276478 H 0.414483 -3.269920 2.488169 H 2.080235 -3.663983 2.853644 H 0.762739 -4.610945 3.511253 Methylamine-30water-NPT-pos-1_06592 FINAL SINGLE POINT ENERGY -95.743060797745 Magnitude (Debye) : 1.16879 N 1.161084 -2.796982 4.446304 H 1.602585 -1.888221 4.323065 H 0.240896 -2.686527 4.884109 C 1.056316 -3.605730 3.276371 H 0.414187 -3.262287 2.502034 H 2.073564 -3.680194 2.849942 H 0.737604 -4.616384 3.510087 Methylamine-30water-NPT-pos-1_06593 FINAL SINGLE POINT ENERGY -95.742700460485 Magnitude (Debye) : 1.19342 N 1.160421 -2.804242 4.445596 H 1.584172 -1.866869 4.326395 H 0.242495 -2.681533 4.896746 C 1.056545 -3.601531 3.275859 H 0.406073 -3.246342 2.510864 H 2.064261 -3.697106 2.846523 H 0.711840 -4.623024 3.511981 Methylamine-30water-NPT-pos-1_06594 FINAL SINGLE POINT ENERGY -95.742577300637 Magnitude (Debye) : 1.21184 N 1.159844 -2.810540 4.446353 H 1.560826 -1.853194 4.324891 H 0.250471 -2.676727 4.905890 C 1.057657 -3.598535 3.274957 H 0.391033 -3.222589 2.514560 H 2.053712 -3.714324 2.843108 H 0.687354 -4.626033 3.515651 Methylamine-30water-NPT-pos-1_06595 FINAL SINGLE POINT ENERGY -95.742789833861 Magnitude (Debye) : 1.22524 N 1.159513 -2.815518 4.448561 H 1.532786 -1.850247 4.318633 H 0.263354 -2.673477 4.911463 C 1.058973 -3.596897 3.273537 H 0.372440 -3.193171 2.515668 H 2.043707 -3.731448 2.839133 H 0.665590 -4.621961 3.519850 Methylamine-30water-NPT-pos-1_06596 FINAL SINGLE POINT ENERGY -95.742965671888 Magnitude (Debye) : 1.23885 N 1.159626 -2.819105 4.452061 H 1.501854 -1.857625 4.307622 H 0.277496 -2.672823 4.914657 C 1.059795 -3.596516 3.271446 H 0.354766 -3.161105 2.517662 H 2.035902 -3.748063 2.834016 H 0.647276 -4.609434 3.523596 Methylamine-30water-NPT-pos-1_06597 FINAL SINGLE POINT ENERGY -95.742746341796 Magnitude (Debye) : 1.26028 N 1.160386 -2.821526 4.456615 H 1.470952 -1.871513 4.291748 H 0.288133 -2.675487 4.917527 C 1.059596 -3.597110 3.268611 H 0.342093 -3.129418 2.523375 H 2.031233 -3.763703 2.827486 H 0.632300 -4.589348 3.526322 Methylamine-30water-NPT-pos-1_06598 FINAL SINGLE POINT ENERGY -95.742273385555 Magnitude (Debye) : 1.29628 N 1.161924 -2.823215 4.461989 H 1.443377 -1.885525 4.270770 H 0.291284 -2.681990 4.922020 C 1.058132 -3.598289 3.265047 H 0.337260 -3.100547 2.534268 H 2.029548 -3.777808 2.819811 H 0.619673 -4.564774 3.527940 Methylamine-30water-NPT-pos-1_06599 FINAL SINGLE POINT ENERGY -95.742028860108 Magnitude (Debye) : 1.34893 N 1.164229 -2.824619 4.468030 H 1.421648 -1.893165 4.244562 H 0.285833 -2.692770 4.928790 C 1.055457 -3.599607 3.260837 H 0.341517 -3.076006 2.550303 H 2.029662 -3.789763 2.811786 H 0.607634 -4.540453 3.528813 Methylamine-30water-NPT-pos-1_06600 FINAL SINGLE POINT ENERGY -95.742049176852 Magnitude (Debye) : 1.41361 N 1.167166 -2.825932 4.474646 H 1.406395 -1.891514 4.213850 H 0.274245 -2.708085 4.936744 C 1.051858 -3.600655 3.256129 H 0.354410 -3.056193 2.570012 H 2.029843 -3.799014 2.804511 H 0.594084 -4.521620 3.529545 Methylamine-30water-NPT-pos-1_06601 FINAL SINGLE POINT ENERGY -95.741621628986 Magnitude (Debye) : 1.48086 N 1.170568 -2.826992 4.481715 H 1.396254 -1.883109 4.180950 H 0.261210 -2.727743 4.943733 C 1.047743 -3.601208 3.251185 H 0.373772 -3.040255 2.590625 H 2.028452 -3.805249 2.799071 H 0.577459 -4.512091 3.530502 Methylamine-30water-NPT-pos-1_06602 FINAL SINGLE POINT ENERGY -95.740221118432 Magnitude (Debye) : 1.54061 N 1.174303 -2.827447 4.489012 H 1.388926 -1.873889 4.149524 H 0.251455 -2.750946 4.947727 C 1.043506 -3.601355 3.246424 H 0.395932 -3.026110 2.608342 H 2.024486 -3.808518 2.796256 H 0.557625 -4.512521 3.531300 Methylamine-30water-NPT-pos-1_06603 FINAL SINGLE POINT ENERGY -95.738359961708 Magnitude (Debye) : 1.58596 N 1.178291 -2.827003 4.496224 H 1.382355 -1.869610 4.123488 H 0.248125 -2.776387 4.947651 C 1.039421 -3.601469 3.242382 H 0.416521 -3.010953 2.619097 H 2.017894 -3.809267 2.796384 H 0.536072 -4.520201 3.530711 Methylamine-30water-NPT-pos-1_06604 FINAL SINGLE POINT ENERGY -95.737120662535 Magnitude (Debye) : 1.61441 N 1.182511 -2.825570 4.502995 H 1.375288 -1.873568 4.105934 H 0.252072 -2.802492 4.943700 C 1.035562 -3.601974 3.239558 H 0.432038 -2.992549 2.619993 H 2.009627 -3.808266 2.799238 H 0.515181 -4.530561 3.527127 Methylamine-30water-NPT-pos-1_06605 FINAL SINGLE POINT ENERGY -95.736835365148 Magnitude (Debye) : 1.62678 N 1.186999 -2.823294 4.508993 H 1.367362 -1.885837 4.098478 H 0.261815 -2.827706 4.937288 C 1.031778 -3.603090 3.238237 H 0.441436 -2.970817 2.610797 H 2.001400 -3.806473 2.804147 H 0.497227 -4.539076 3.519214 Methylamine-30water-NPT-pos-1_06606 FINAL SINGLE POINT ENERGY -95.736728937035 Magnitude (Debye) : 1.62619 N 1.191836 -2.820556 4.513974 H 1.359023 -1.903153 4.100916 H 0.274069 -2.850737 4.930739 C 1.027766 -3.604712 3.238427 H 0.446337 -2.948305 2.594169 H 1.995161 -3.804859 2.810217 H 0.483695 -4.542561 3.506349 Methylamine-30water-NPT-pos-1_06607 FINAL SINGLE POINT ENERGY -95.736131682811 Magnitude (Debye) : 1.61788 N 1.197084 -2.817944 4.517840 H 1.351351 -1.919223 4.111160 H 0.284934 -2.870707 4.926665 C 1.023265 -3.606491 3.239913 H 0.449706 -2.928994 2.574361 H 1.992355 -3.804199 2.816666 H 0.474977 -4.539752 3.488778 Methylamine-30water-NPT-pos-1_06608 FINAL SINGLE POINT ENERGY -95.735523853711 Magnitude (Debye) : 1.60824 N 1.202702 -2.816140 4.520646 H 1.345661 -1.926202 4.125849 H 0.291642 -2.887090 4.927099 C 1.018230 -3.607952 3.242366 H 0.454319 -2.916587 2.555567 H 1.993293 -3.804933 2.823124 H 0.470296 -4.531442 3.467571 Methylamine-30water-NPT-pos-1_06609 FINAL SINGLE POINT ENERGY -95.735928683629 Magnitude (Debye) : 1.60237 N 1.208504 -2.815675 4.522512 H 1.342791 -1.918298 4.142077 H 0.293965 -2.899478 4.932792 C 1.012891 -3.608599 3.245418 H 0.461935 -2.913410 2.540887 H 1.996992 -3.807145 2.829730 H 0.467818 -4.520312 3.444431 Methylamine-30water-NPT-pos-1_06610 FINAL SINGLE POINT ENERGY -95.737226174427 Magnitude (Debye) : 1.60211 N 1.214213 -2.816638 4.523502 H 1.342501 -1.895901 4.159277 H 0.294223 -2.907389 4.943135 C 1.007695 -3.607991 3.248740 H 0.473075 -2.919993 2.531905 H 2.001586 -3.810678 2.836973 H 0.465055 -4.510265 3.421387 Methylamine-30water-NPT-pos-1_06611 FINAL SINGLE POINT ENERGY -95.738397601790 Magnitude (Debye) : 1.60570 N 1.219554 -2.818649 4.523603 H 1.343662 -1.865842 4.179069 H 0.295927 -2.910367 4.956706 C 1.003170 -3.605859 3.252104 H 0.487045 -2.934989 2.528538 H 2.005062 -3.815310 2.845408 H 0.459708 -4.505024 3.400371 Methylamine-30water-NPT-pos-1_06612 FINAL SINGLE POINT ENERGY -95.739020100679 Magnitude (Debye) : 1.60831 N 1.224313 -2.821120 4.522811 H 1.345048 -1.837329 4.203328 H 0.302170 -2.908241 4.971984 C 0.999768 -3.602244 3.255445 H 0.502031 -2.955285 2.528982 H 2.005918 -3.820895 2.855396 H 0.450754 -4.506339 3.382859 Methylamine-30water-NPT-pos-1_06613 FINAL SINGLE POINT ENERGY -95.739346438461 Magnitude (Debye) : 1.60360 N 1.228371 -2.823521 4.521204 H 1.345935 -1.817920 4.232683 H 0.314554 -2.901342 4.987884 C 0.997755 -3.597547 3.258866 H 0.515364 -2.976414 2.529922 H 2.003563 -3.827436 2.866942 H 0.439017 -4.512976 3.369784 Methylamine-30water-NPT-pos-1_06614 FINAL SINGLE POINT ENERGY -95.739855754275 Magnitude (Debye) : 1.58608 N 1.231718 -2.825511 4.518944 H 1.346303 -1.811666 4.266220 H 0.332769 -2.890578 5.004041 C 0.997189 -3.592404 3.262573 H 0.524190 -2.993601 2.527410 H 1.998428 -3.835095 2.879650 H 0.426718 -4.521384 3.361703 Methylamine-30water-NPT-pos-1_06615 FINAL SINGLE POINT ENERGY -95.740788026274 Magnitude (Debye) : 1.55288 N 1.234448 -2.826982 4.516264 H 1.346825 -1.818602 4.301769 H 0.354743 -2.877367 5.020864 C 0.997928 -3.587423 3.266725 H 0.526664 -3.003450 2.518673 H 1.991830 -3.844142 2.892761 H 0.416392 -4.527387 3.358994 Methylamine-30water-NPT-pos-1_06616 FINAL SINGLE POINT ENERGY -95.741575932704 Magnitude (Debye) : 1.50453 N 1.236710 -2.828092 4.513441 H 1.348796 -1.834661 4.336351 H 0.377318 -2.863454 5.039295 C 0.999643 -3.582959 3.271284 H 0.523028 -3.005334 2.503903 H 1.985592 -3.854837 2.905278 H 0.409961 -4.527647 3.361904 Methylamine-30water-NPT-pos-1_06617 FINAL SINGLE POINT ENERGY -95.741495313547 Magnitude (Debye) : 1.44548 N 1.238631 -2.829230 4.510778 H 1.353970 -1.852232 4.366727 H 0.397430 -2.850635 5.060191 C 1.001908 -3.579060 3.275987 H 0.515600 -3.001278 2.486378 H 1.981454 -3.867275 2.916185 H 0.408259 -4.520432 3.370535 Methylamine-30water-NPT-pos-1_06618 FINAL SINGLE POINT ENERGY -95.741022613833 Magnitude (Debye) : 1.38366 N 1.240256 -2.830872 4.508585 H 1.364166 -1.862566 4.390158 H 0.413377 -2.840446 5.083516 C 1.004346 -3.575561 3.280454 H 0.507643 -2.994509 2.470755 H 1.980445 -3.881224 2.924712 H 0.410901 -4.505876 3.384818 Methylamine-30water-NPT-pos-1_06619 FINAL SINGLE POINT ENERGY -95.741118204274 Magnitude (Debye) : 1.32797 N 1.241551 -2.833254 4.507144 H 1.380535 -1.860521 4.405174 H 0.425409 -2.833912 5.107850 C 1.006763 -3.572206 3.284327 H 0.502143 -2.988026 2.461156 H 1.982471 -3.896041 2.930539 H 0.416348 -4.485954 3.404528 Methylamine-30water-NPT-pos-1_06620 FINAL SINGLE POINT ENERGY -95.741561301850 Magnitude (Debye) : 1.28466 N 1.242495 -2.836115 4.506682 H 1.402837 -1.848226 4.411768 H 0.435204 -2.831424 5.130661 C 1.009182 -3.568732 3.287346 H 0.501098 -2.983847 2.460101 H 1.986358 -3.910735 2.933833 H 0.422182 -4.464115 3.429307 Methylamine-30water-NPT-pos-1_06621 FINAL SINGLE POINT ENERGY -95.741724777031 Magnitude (Debye) : 1.25501 N 1.243163 -2.838825 4.507347 H 1.429414 -1.833354 4.410961 H 0.444714 -2.832774 5.149215 C 1.011780 -3.564944 3.289388 H 0.505266 -2.982768 2.468172 H 1.990327 -3.924182 2.935118 H 0.425719 -4.444371 3.458661 Methylamine-30water-NPT-pos-1_06622 FINAL SINGLE POINT ENERGY -95.741808666356 Magnitude (Debye) : 1.23588 N 1.243736 -2.840722 4.509177 H 1.457891 -1.824214 4.404271 H 0.455096 -2.837292 5.161532 C 1.014771 -3.560817 3.290505 H 0.514108 -2.984318 2.484001 H 1.992624 -3.935396 2.935060 H 0.425009 -4.429813 3.491791 Methylamine-30water-NPT-pos-1_06623 FINAL SINGLE POINT ENERGY -95.742063027267 Magnitude (Debye) : 1.22190 N 1.244489 -2.841359 4.512095 H 1.485967 -1.826350 4.393405 H 0.466139 -2.844005 5.167015 C 1.018296 -3.556594 3.290961 H 0.525811 -2.986790 2.504394 H 1.992054 -3.943771 2.934274 H 0.419766 -4.421238 3.527316 Methylamine-30water-NPT-pos-1_06624 FINAL SINGLE POINT ENERGY -95.742149627978 Magnitude (Debye) : 1.20802 N 1.245750 -2.840598 4.515929 H 1.511981 -1.841390 4.380070 H 0.476194 -2.851783 5.166616 C 1.022373 -3.552778 3.291247 H 0.537524 -2.987477 2.524783 H 1.988304 -3.949213 2.933186 H 0.411523 -4.416964 3.563087 Methylamine-30water-NPT-pos-1_06625 FINAL SINGLE POINT ENERGY -95.741728042471 Magnitude (Debye) : 1.19128 N 1.247841 -2.838617 4.520461 H 1.535288 -1.866910 4.365783 H 0.482671 -2.859443 5.162456 C 1.026903 -3.549969 3.291979 H 0.546088 -2.983452 2.540403 H 1.982051 -3.952142 2.931944 H 0.402853 -4.413971 3.596397 Methylamine-30water-NPT-pos-1_06626 FINAL SINGLE POINT ENERGY -95.740848234660 Magnitude (Debye) : 1.17151 N 1.250982 -2.835896 4.525495 H 1.556524 -1.896712 4.351599 H 0.483095 -2.865807 5.156861 C 1.031659 -3.548619 3.293684 H 0.549343 -2.972979 2.548259 H 1.974818 -3.953369 2.930385 H 0.396277 -4.409375 3.624486 Methylamine-30water-NPT-pos-1_06627 FINAL SINGLE POINT ENERGY -95.739800107451 Magnitude (Debye) : 1.15134 N 1.255196 -2.833116 4.530936 H 1.577496 -1.922113 4.337938 H 0.476452 -2.869683 5.151162 C 1.036278 -3.548841 3.296604 H 0.547282 -2.956779 2.548723 H 1.968588 -3.953861 2.928099 H 0.393486 -4.401428 3.645082 Methylamine-30water-NPT-pos-1_06628 FINAL SINGLE POINT ENERGY -95.739103231957 Magnitude (Debye) : 1.13609 N 1.260325 -2.830919 4.536793 H 1.600149 -1.935349 4.324904 H 0.463967 -2.869832 5.145045 C 1.040349 -3.550391 3.300662 H 0.541983 -2.937932 2.545197 H 1.965184 -3.954436 2.924636 H 0.394974 -4.389931 3.656799 Methylamine-30water-NPT-pos-1_06629 FINAL SINGLE POINT ENERGY -95.738902481478 Magnitude (Debye) : 1.13271 N 1.266185 -2.829580 4.543081 H 1.624754 -1.934076 4.313198 H 0.448667 -2.865015 5.136988 C 1.043580 -3.552794 3.305569 H 0.536421 -2.920451 2.542181 H 1.965579 -3.955467 2.919794 H 0.399934 -4.376310 3.659368 Methylamine-30water-NPT-pos-1_06630 FINAL SINGLE POINT ENERGY -95.738699346062 Magnitude (Debye) : 1.14784 N 1.272702 -2.828900 4.549710 H 1.649076 -1.922593 4.304622 H 0.434095 -2.854186 5.125319 C 1.045929 -3.555493 3.310950 H 0.533245 -2.907802 2.543436 H 1.969484 -3.956725 2.913863 H 0.406348 -4.363449 3.653684 Methylamine-30water-NPT-pos-1_06631 FINAL SINGLE POINT ENERGY -95.738563107292 Magnitude (Debye) : 1.18541 N 1.279913 -2.828440 4.556484 H 1.669623 -1.908368 4.301350 H 0.423070 -2.836717 5.109104 C 1.047623 -3.557954 3.316435 H 0.534134 -2.902072 2.551094 H 1.975480 -3.957501 2.907646 H 0.411401 -4.355143 3.641596 Methylamine-30water-NPT-pos-1_06632 FINAL SINGLE POINT ENERGY -95.739351203060 Magnitude (Debye) : 1.24469 N 1.287877 -2.827806 4.563170 H 1.683508 -1.897957 4.304843 H 0.416966 -2.812514 5.088540 C 1.049053 -3.559782 3.321743 H 0.539582 -2.903681 2.565431 H 1.981617 -3.956927 2.902248 H 0.412426 -4.354941 3.625336 Methylamine-30water-NPT-pos-1_06633 FINAL SINGLE POINT ENERGY -95.741369075447 Magnitude (Debye) : 1.31979 N 1.296620 -2.826798 4.569575 H 1.689523 -1.895040 4.315282 H 0.415535 -2.782028 5.064926 C 1.050606 -3.560855 3.326779 H 0.548843 -2.911334 2.584908 H 1.986148 -3.954354 2.898758 H 0.408246 -4.364525 3.606778 Methylamine-30water-NPT-pos-1_06634 FINAL SINGLE POINT ENERGY -95.743512251158 Magnitude (Debye) : 1.40114 N 1.306101 -2.825452 4.575594 H 1.688499 -1.899912 4.331489 H 0.417226 -2.746165 5.040279 C 1.052536 -3.561404 3.331684 H 0.559983 -2.922133 2.606350 H 1.988080 -3.949581 2.897963 H 0.400063 -4.382605 3.587003 Methylamine-30water-NPT-pos-1_06635 FINAL SINGLE POINT ENERGY -95.744269747942 Magnitude (Debye) : 1.47802 N 1.316166 -2.824037 4.581228 H 1.683266 -1.909501 4.351087 H 0.420007 -2.706183 5.016712 C 1.054942 -3.561931 3.336773 H 0.570185 -2.932055 2.625486 H 1.987450 -3.942923 2.900155 H 0.391027 -4.405356 3.566532 Methylamine-30water-NPT-pos-1_06636 FINAL SINGLE POINT ENERGY -95.743444242396 Magnitude (Debye) : 1.54109 N 1.326509 -2.822993 4.586598 H 1.678201 -1.918033 4.370885 H 0.422459 -2.663653 4.995778 C 1.057792 -3.562984 3.342384 H 0.576609 -2.937130 2.638229 H 1.985331 -3.935112 2.905046 H 0.384846 -4.428011 3.545855 Methylamine-30water-NPT-pos-1_06637 FINAL SINGLE POINT ENERGY -95.742312607769 Magnitude (Debye) : 1.58427 N 1.336706 -2.822754 4.591883 H 1.678012 -1.919299 4.387684 H 0.424562 -2.620450 4.978136 C 1.060933 -3.564895 3.348690 H 0.577724 -2.935184 2.642559 H 1.983569 -3.927099 2.911825 H 0.384486 -4.446421 3.525754 Methylamine-30water-NPT-pos-1_06638 FINAL SINGLE POINT ENERGY -95.741750924809 Magnitude (Debye) : 1.60613 N 1.346355 -2.823467 4.597229 H 1.685914 -1.910595 4.399342 H 0.427635 -2.578670 4.963669 C 1.064109 -3.567630 3.355580 H 0.574218 -2.926989 2.639707 H 1.984246 -3.919769 2.919371 H 0.391488 -4.457934 3.507340 Methylamine-30water-NPT-pos-1_06639 FINAL SINGLE POINT ENERGY -95.741175625440 Magnitude (Debye) : 1.61038 N 1.355206 -2.824820 4.602668 H 1.702506 -1.895210 4.405326 H 0.433529 -2.540384 4.951914 C 1.067071 -3.570832 3.362696 H 0.568582 -2.915695 2.633450 H 1.988956 -3.913643 2.926618 H 0.405762 -4.461780 3.491932 Methylamine-30water-NPT-pos-1_06640 FINAL SINGLE POINT ENERGY -95.739968781084 Magnitude (Debye) : 1.60473 N 1.363189 -2.826205 4.608127 H 1.726346 -1.880534 4.406284 H 0.443640 -2.507329 4.942481 C 1.069733 -3.573975 3.369581 H 0.563839 -2.905164 2.628223 H 1.998147 -3.908682 2.932935 H 0.425639 -4.459201 3.480916 Methylamine-30water-NPT-pos-1_06641 FINAL SINGLE POINT ENERGY -95.738591554188 Magnitude (Debye) : 1.59775 N 1.370367 -2.827029 4.613473 H 1.755319 -1.874047 4.403274 H 0.458222 -2.480586 4.935314 C 1.072260 -3.576500 3.375811 H 0.562442 -2.898565 2.627557 H 2.010905 -3.904320 2.938310 H 0.448113 -4.453348 3.475595 Methylamine-30water-NPT-pos-1_06642 FINAL SINGLE POINT ENERGY -95.738077850106 Magnitude (Debye) : 1.59532 N 1.376898 -2.826926 4.618573 H 1.787588 -1.880728 4.397307 H 0.476131 -2.460360 4.930763 C 1.075036 -3.577919 3.381096 H 0.565740 -2.897714 2.633367 H 2.025319 -3.899723 2.943250 H 0.469459 -4.448664 3.477032 Methylamine-30water-NPT-pos-1_06643 FINAL SINGLE POINT ENERGY -95.739117804949 Magnitude (Debye) : 1.59810 N 1.382995 -2.825822 4.623311 H 1.822024 -1.902231 4.389180 H 0.495039 -2.445930 4.929490 C 1.078520 -3.577938 3.385335 H 0.573796 -2.902872 2.645767 H 2.039186 -3.894142 2.948471 H 0.486407 -4.449383 3.485876 Methylamine-30water-NPT-pos-1_06644 FINAL SINGLE POINT ENERGY -95.741261016502 Magnitude (Debye) : 1.60143 N 1.388864 -2.823920 4.627609 H 1.858421 -1.936869 4.379396 H 0.512122 -2.435819 4.932214 C 1.083071 -3.576597 3.388650 H 0.585346 -2.912734 2.663067 H 2.050706 -3.887181 2.954576 H 0.497553 -4.457438 3.502162 Methylamine-30water-NPT-pos-1_06645 FINAL SINGLE POINT ENERGY -95.743003672169 Magnitude (Debye) : 1.59742 N 1.394622 -2.821638 4.631447 H 1.897614 -1.980014 4.368113 H 0.525194 -2.428225 4.939306 C 1.088839 -3.574345 3.391391 H 0.597878 -2.924558 2.681946 H 2.058951 -3.878923 2.961837 H 0.504020 -4.471264 3.525159 Methylamine-30water-NPT-pos-1_06646 FINAL SINGLE POINT ENERGY -95.743326307373 Magnitude (Debye) : 1.57865 N 1.400230 -2.819482 4.634878 H 1.941252 -2.025271 4.355248 H 0.533821 -2.421567 4.950391 C 1.095777 -3.571907 3.394085 H 0.608034 -2.934713 2.698062 H 2.064080 -3.869909 2.970085 H 0.508691 -4.486647 3.553380 Methylamine-30water-NPT-pos-1_06647 FINAL SINGLE POINT ENERGY -95.742774643754 Magnitude (Debye) : 1.54138 N 1.405545 -2.817849 4.637993 H 1.990664 -2.066928 4.341008 H 0.539682 -2.414814 4.964194 C 1.103683 -3.570005 3.397284 H 0.612654 -2.939979 2.707502 H 2.067276 -3.861002 2.978699 H 0.514746 -4.498766 3.584813 Methylamine-30water-NPT-pos-1_06648 FINAL SINGLE POINT ENERGY -95.742111553913 Magnitude (Debye) : 1.48666 N 1.410500 -2.816842 4.640834 H 2.044993 -2.102587 4.326721 H 0.545790 -2.407402 4.978815 C 1.112204 -3.569066 3.401359 H 0.610235 -2.939277 2.708712 H 2.070406 -3.853176 2.986711 H 0.524531 -4.503908 3.617283 Methylamine-30water-NPT-pos-1_06649 FINAL SINGLE POINT ENERGY -95.741136671619 Magnitude (Debye) : 1.41940 N 1.415250 -2.816281 4.643337 H 2.100333 -2.133517 4.315126 H 0.555127 -2.398933 4.992283 C 1.120868 -3.569102 3.406378 H 0.601773 -2.934482 2.703436 H 2.075383 -3.847269 2.993054 H 0.539080 -4.500298 3.648796 Methylamine-30water-NPT-pos-1_06650 FINAL SINGLE POINT ENERGY -95.739635942378 Magnitude (Debye) : 1.34753 N 1.420154 -2.815886 4.645378 H 2.151152 -2.162471 4.309532 H 0.569528 -2.388906 5.003091 C 1.129215 -3.569808 3.412147 H 0.590169 -2.929410 2.695687 H 2.083396 -3.843745 2.996927 H 0.558018 -4.488376 3.677828 Methylamine-30water-NPT-pos-1_06651 FINAL SINGLE POINT ENERGY -95.738112928705 Magnitude (Debye) : 1.28100 N 1.425640 -2.815459 4.646849 H 2.192598 -2.191441 4.312622 H 0.589187 -2.376592 5.010500 C 1.136973 -3.570738 3.418348 H 0.578826 -2.927997 2.689793 H 2.094320 -3.842577 2.998123 H 0.579654 -4.470788 3.703547 Methylamine-30water-NPT-pos-1_06652 FINAL SINGLE POINT ENERGY -95.737266101652 Magnitude (Debye) : 1.22941 N 1.432082 -2.814950 4.647724 H 2.222100 -2.220708 4.325714 H 0.612797 -2.361062 5.014549 C 1.144132 -3.571445 3.424642 H 0.570521 -2.933019 2.688989 H 2.106702 -3.843281 2.997115 H 0.601245 -4.452058 3.725924 Methylamine-30water-NPT-pos-1_06653 FINAL SINGLE POINT ENERGY -95.737445700132 Magnitude (Debye) : 1.19895 N 1.439684 -2.814447 4.648079 H 2.240150 -2.248779 4.348484 H 0.638189 -2.341389 5.015775 C 1.150899 -3.571572 3.430733 H 0.566843 -2.945611 2.694835 H 2.118331 -3.845131 2.994859 H 0.619627 -4.437622 3.745586 Methylamine-30water-NPT-pos-1_06654 FINAL SINGLE POINT ENERGY -95.738479971060 Magnitude (Debye) : 1.19041 N 1.448388 -2.814132 4.648109 H 2.250589 -2.272634 4.379044 H 0.663277 -2.317062 5.014745 C 1.157556 -3.570967 3.436454 H 0.567971 -2.965203 2.707082 H 2.127065 -3.847419 2.992450 H 0.632349 -4.432011 3.763294 Methylamine-30water-NPT-pos-1_06655 FINAL SINGLE POINT ENERGY -95.739788367285 Magnitude (Debye) : 1.19964 N 1.457842 -2.814209 4.648108 H 2.260035 -2.288388 4.414428 H 0.686909 -2.288421 5.011568 C 1.164325 -3.569803 3.441841 H 0.572590 -2.989634 2.723707 H 2.131511 -3.849667 2.990782 H 0.638855 -4.436852 3.779201 Methylamine-30water-NPT-pos-1_06656 FINAL SINGLE POINT ENERGY -95.740940289510 Magnitude (Debye) : 1.21950 N 1.467548 -2.814781 4.648392 H 2.275385 -2.292874 4.451646 H 0.709129 -2.256809 5.005715 C 1.171299 -3.568572 3.447156 H 0.577989 -3.015447 2.741158 H 2.131405 -3.851731 2.990321 H 0.640790 -4.450204 3.792526 Methylamine-30water-NPT-pos-1_06657 FINAL SINGLE POINT ENERGY -95.741770686661 Magnitude (Debye) : 1.24223 N 1.477186 -2.815702 4.649193 H 2.299630 -2.285984 4.488784 H 0.730752 -2.224272 4.996217 C 1.178468 -3.567916 3.452788 H 0.580658 -3.038632 2.755166 H 2.127669 -3.853806 2.990976 H 0.641121 -4.467799 3.801979 Methylamine-30water-NPT-pos-1_06658 FINAL SINGLE POINT ENERGY -95.742032481602 Magnitude (Debye) : 1.26110 N 1.486824 -2.816542 4.650633 H 2.329730 -2.271621 4.525016 H 0.752636 -2.192972 4.982119 C 1.185723 -3.568361 3.459067 H 0.577680 -3.055970 2.762388 H 2.122196 -3.856325 2.992118 H 0.642859 -4.484991 3.806498 Methylamine-30water-NPT-pos-1_06659 FINAL SINGLE POINT ENERGY -95.741780032127 Magnitude (Debye) : 1.27172 N 1.496783 -2.816762 4.652784 H 2.359200 -2.255862 4.559612 H 0.775095 -2.164662 4.962889 C 1.192823 -3.570140 3.466071 H 0.568425 -3.066359 2.762243 H 2.117354 -3.859781 2.992753 H 0.648197 -4.498148 3.805739 Methylamine-30water-NPT-pos-1_06660 FINAL SINGLE POINT ENERGY -95.741424385286 Magnitude (Debye) : 1.27365 N 1.507390 -2.815926 4.655710 H 2.382174 -2.244300 4.591354 H 0.797645 -2.140349 4.938649 C 1.199433 -3.573175 3.473581 H 0.555116 -3.071032 2.757345 H 2.115248 -3.864476 2.991868 H 0.658147 -4.505294 3.800225 Methylamine-30water-NPT-pos-1_06661 FINAL SINGLE POINT ENERGY -95.741361717627 Magnitude (Debye) : 1.27113 N 1.518822 -2.813820 4.659466 H 2.395629 -2.240564 4.618685 H 0.819073 -2.120187 4.910167 C 1.205279 -3.577183 3.481178 H 0.541691 -3.072463 2.752070 H 2.116971 -3.870291 2.988873 H 0.672482 -4.506339 3.791283 Methylamine-30water-NPT-pos-1_06662 FINAL SINGLE POINT ENERGY -95.741551970085 Magnitude (Debye) : 1.27153 N 1.531049 -2.810465 4.664071 H 2.399986 -2.245868 4.640086 H 0.837770 -2.103609 4.878656 C 1.210308 -3.581789 3.488389 H 0.532097 -3.073079 2.750648 H 2.122220 -3.876591 2.983895 H 0.689805 -4.503105 3.780900 Methylamine-30water-NPT-pos-1_06663 FINAL SINGLE POINT ENERGY -95.741531660464 Magnitude (Debye) : 1.28246 N 1.543795 -2.806102 4.669492 H 2.399089 -2.258949 4.654388 H 0.852292 -2.089718 4.845479 C 1.214733 -3.586593 3.494807 H 0.529140 -3.074523 2.755967 H 2.129528 -3.882357 2.977751 H 0.707797 -4.499071 3.771472 Methylamine-30water-NPT-pos-1_06664 FINAL SINGLE POINT ENERGY -95.741046718586 Magnitude (Debye) : 1.30891 N 1.556525 -2.801128 4.675645 H 2.399748 -2.276287 4.660936 H 0.862009 -2.077796 4.811894 C 1.218963 -3.591224 3.500165 H 0.534001 -3.077423 2.769144 H 2.136945 -3.886499 2.971634 H 0.723802 -4.498502 3.765395 Methylamine-30water-NPT-pos-1_06665 FINAL SINGLE POINT ENERGY -95.740786250219 Magnitude (Debye) : 1.35122 N 1.568538 -2.795980 4.682389 H 2.409876 -2.293239 4.659588 H 0.867557 -2.067631 4.778941 C 1.223460 -3.595441 3.504403 H 0.546082 -3.081363 2.789452 H 2.142765 -3.888173 2.966698 H 0.735795 -4.504771 3.764487 Methylamine-30water-NPT-pos-1_06666 FINAL SINGLE POINT ENERGY -95.741348498270 Magnitude (Debye) : 1.40450 N 1.579267 -2.790949 4.689528 H 2.434330 -2.306565 4.650586 H 0.870788 -2.059439 4.747496 C 1.228609 -3.599258 3.507709 H 0.563012 -3.084916 2.814401 H 2.146034 -3.886997 2.963727 H 0.743333 -4.518536 3.769441 Methylamine-30water-NPT-pos-1_06667 FINAL SINGLE POINT ENERGY -95.741661864421 Magnitude (Debye) : 1.46089 N 1.588610 -2.786042 4.696820 H 2.470926 -2.316601 4.634585 H 0.874194 -2.053434 4.718377 C 1.234657 -3.602962 3.510501 H 0.580926 -3.085843 2.840119 H 2.146796 -3.883136 2.962949 H 0.747725 -4.537214 3.779698 Methylamine-30water-NPT-pos-1_06668 FINAL SINGLE POINT ENERGY -95.740598278859 Magnitude (Debye) : 1.51283 N 1.596936 -2.781089 4.703980 H 2.511385 -2.326424 4.612869 H 0.880098 -2.049390 4.692384 C 1.241692 -3.606987 3.513334 H 0.595413 -3.081737 2.862365 H 2.146107 -3.877251 2.963980 H 0.751270 -4.556235 3.793795 Methylamine-30water-NPT-pos-1_06669 FINAL SINGLE POINT ENERGY -95.738882654181 Magnitude (Debye) : 1.55499 N 1.604794 -2.775956 4.710715 H 2.546200 -2.339184 4.587351 H 0.889985 -2.046434 4.670271 C 1.249615 -3.611678 3.516723 H 0.603248 -3.071273 2.878245 H 2.145795 -3.870335 2.965920 H 0.756224 -4.570957 3.809935 Methylamine-30water-NPT-pos-1_06670 FINAL SINGLE POINT ENERGY -95.737808520033 Magnitude (Debye) : 1.58510 N 1.612670 -2.770669 4.716758 H 2.568473 -2.356473 4.560235 H 0.904223 -2.043107 4.652668 C 1.258104 -3.617103 3.520964 H 0.604018 -3.055447 2.887658 H 2.147922 -3.863445 2.967612 H 0.764116 -4.578066 3.826460 Methylamine-30water-NPT-pos-1_06671 FINAL SINGLE POINT ENERGY -95.737655341804 Magnitude (Debye) : 1.60428 N 1.620867 -2.765412 4.721900 H 2.575402 -2.378049 4.533578 H 0.922176 -2.037646 4.640016 C 1.266703 -3.623016 3.526089 H 0.600167 -3.037605 2.893100 H 2.154020 -3.857414 2.968100 H 0.775473 -4.576244 3.842162 Methylamine-30water-NPT-pos-1_06672 FINAL SINGLE POINT ENERGY -95.737704659880 Magnitude (Debye) : 1.61662 N 1.629449 -2.760477 4.726019 H 2.568650 -2.402045 4.508876 H 0.942626 -2.028431 4.632546 C 1.275013 -3.628956 3.531939 H 0.595463 -3.022129 2.898059 H 2.164387 -3.852646 2.967101 H 0.789770 -4.566406 3.856491 Methylamine-30water-NPT-pos-1_06673 FINAL SINGLE POINT ENERGY -95.736973384852 Magnitude (Debye) : 1.62750 N 1.638188 -2.756199 4.729102 H 2.554310 -2.425268 4.486644 H 0.964359 -2.014509 4.630325 C 1.282857 -3.634378 3.538259 H 0.593325 -3.012905 2.905444 H 2.177867 -3.849117 2.965233 H 0.805498 -4.551651 3.869662 Methylamine-30water-NPT-pos-1_06674 FINAL SINGLE POINT ENERGY -95.735446093829 Magnitude (Debye) : 1.64098 N 1.646593 -2.752879 4.731239 H 2.541851 -2.443788 4.466203 H 0.986663 -1.995997 4.633277 C 1.290296 -3.638739 3.544771 H 0.595876 -3.012397 2.916806 H 2.192274 -3.846553 2.963806 H 0.820430 -4.536756 3.882596 Methylamine-30water-NPT-pos-1_06675 FINAL SINGLE POINT ENERGY -95.734665009464 Magnitude (Debye) : 1.65783 N 1.654132 -2.750669 4.732565 H 2.540514 -2.454244 4.446299 H 1.009492 -1.974124 4.641151 C 1.297544 -3.641602 3.551246 H 0.603585 -3.021283 2.932129 H 2.205209 -3.844661 2.964319 H 0.832274 -4.526857 3.896542 Methylamine-30water-NPT-pos-1_06676 FINAL SINGLE POINT ENERGY -95.735499614487 Magnitude (Debye) : 1.67552 N 1.660633 -2.749482 4.733132 H 2.553700 -2.455573 4.426819 H 1.033254 -1.950872 4.653426 C 1.304834 -3.642786 3.557601 H 0.615166 -3.038381 2.949835 H 2.214831 -3.843332 2.967952 H 0.839712 -4.525389 3.912330 Methylamine-30water-NPT-pos-1_06677 FINAL SINGLE POINT ENERGY -95.736500244612 Magnitude (Debye) : 1.68972 N 1.666471 -2.748999 4.732841 H 2.576767 -2.449520 4.409915 H 1.058382 -1.928453 4.669270 C 1.312311 -3.642490 3.563976 H 0.627644 -3.060825 2.966954 H 2.220349 -3.842725 2.975233 H 0.843230 -4.532410 3.929685 Methylamine-30water-NPT-pos-1_06678 FINAL SINGLE POINT ENERGY -95.736431480564 Magnitude (Debye) : 1.69558 N 1.672304 -2.748815 4.731540 H 2.601064 -2.439306 4.398947 H 1.084928 -1.908838 4.687608 C 1.320006 -3.641251 3.570731 H 0.636867 -3.084685 2.979658 H 2.222213 -3.843260 2.985904 H 0.844954 -4.544766 3.947214 Methylamine-30water-NPT-pos-1_06679 FINAL SINGLE POINT ENERGY -95.736124057076 Magnitude (Debye) : 1.68847 N 1.678741 -2.748591 4.729159 H 2.619042 -2.428059 4.396660 H 1.112319 -1.893441 4.707290 C 1.327818 -3.639705 3.578291 H 0.638919 -3.106300 2.984503 H 2.221996 -3.845520 2.998972 H 0.847612 -4.557886 3.963103 Methylamine-30water-NPT-pos-1_06680 FINAL SINGLE POINT ENERGY -95.736862467880 Magnitude (Debye) : 1.66473 N 1.686167 -2.748106 4.725764 H 2.626730 -2.418023 4.404200 H 1.139313 -1.882939 4.727271 C 1.335466 -3.638308 3.586925 H 0.632200 -3.123931 2.980159 H 2.221941 -3.850071 3.012937 H 0.853476 -4.567646 3.975878 Methylamine-30water-NPT-pos-1_06681 FINAL SINGLE POINT ENERGY -95.738475019929 Magnitude (Debye) : 1.62265 N 1.694703 -2.747280 4.721563 H 2.624326 -2.410258 4.420892 H 1.164128 -1.877249 4.746751 C 1.342503 -3.637218 3.596592 H 0.618642 -3.138403 2.968367 H 2.224201 -3.857252 3.026239 H 0.863782 -4.571453 3.984857 Methylamine-30water-NPT-pos-1_06682 FINAL SINGLE POINT ENERGY -95.739633874533 Magnitude (Debye) : 1.56391 N 1.704189 -2.746162 4.716884 H 2.616173 -2.404478 4.444387 H 1.184699 -1.875680 4.765238 C 1.348472 -3.636358 3.606948 H 0.602771 -3.152059 2.953110 H 2.229975 -3.866973 3.037809 H 0.878566 -4.568661 3.990304 Methylamine-30water-NPT-pos-1_06683 FINAL SINGLE POINT ENERGY -95.739575140857 Magnitude (Debye) : 1.49437 N 1.714210 -2.744898 4.712131 H 2.610021 -2.399049 4.471140 H 1.199065 -1.877268 4.782488 C 1.353118 -3.635551 3.617454 H 0.589603 -3.167153 2.938839 H 2.238965 -3.878617 3.047457 H 0.896714 -4.560622 3.993410 Methylamine-30water-NPT-pos-1_06684 FINAL SINGLE POINT ENERGY -95.739090607953 Magnitude (Debye) : 1.42315 N 1.724236 -2.743643 4.707693 H 2.614324 -2.391696 4.497482 H 1.205841 -1.881215 4.798369 C 1.356488 -3.634594 3.627495 H 0.583030 -3.184897 2.929094 H 2.249525 -3.891112 3.055824 H 0.916167 -4.550477 3.996134 Methylamine-30water-NPT-pos-1_06685 FINAL SINGLE POINT ENERGY -95.739382868195 Magnitude (Debye) : 1.35966 N 1.733942 -2.742413 4.703837 H 2.633194 -2.381224 4.521044 H 1.204654 -1.887240 4.812692 C 1.358882 -3.633301 3.636490 H 0.585107 -3.205249 2.925877 H 2.259386 -3.903200 3.063952 H 0.934381 -4.542411 4.000826 Methylamine-30water-NPT-pos-1_06686 FINAL SINGLE POINT ENERGY -95.740229351221 Magnitude (Debye) : 1.31022 N 1.743442 -2.740990 4.700677 H 2.662977 -2.368895 4.541259 H 1.196310 -1.895663 4.825125 C 1.360729 -3.631591 3.644020 H 0.595862 -3.227049 2.929454 H 2.266505 -3.913767 3.072778 H 0.949113 -4.540165 4.009562 Methylamine-30water-NPT-pos-1_06687 FINAL SINGLE POINT ENERGY -95.740719663348 Magnitude (Debye) : 1.27628 N 1.753136 -2.739022 4.698249 H 2.694712 -2.357634 4.558445 H 1.182567 -1.907151 4.835267 C 1.362467 -3.629614 3.649950 H 0.613284 -3.248240 2.938314 H 2.269690 -3.922117 3.082790 H 0.959266 -4.545168 4.023346 Methylamine-30water-NPT-pos-1_06688 FINAL SINGLE POINT ENERGY -95.740571431928 Magnitude (Debye) : 1.25456 N 1.763377 -2.736206 4.696574 H 2.719405 -2.350116 4.572804 H 1.165636 -1.922281 4.842817 C 1.364479 -3.627794 3.654493 H 0.633490 -3.266152 2.949305 H 2.268893 -3.928126 3.093881 H 0.965203 -4.555617 4.041670 Methylamine-30water-NPT-pos-1_06689 FINAL SINGLE POINT ENERGY -95.740236098562 Magnitude (Debye) : 1.23837 N 1.774284 -2.732404 4.695671 H 2.731469 -2.347559 4.584149 H 1.147667 -1.941148 4.847734 C 1.367072 -3.626718 3.658152 H 0.651441 -3.277956 2.958240 H 2.265228 -3.932238 3.105348 H 0.968239 -4.567332 4.062757 Methylamine-30water-NPT-pos-1_06690 FINAL SINGLE POINT ENERGY -95.740327732293 Magnitude (Debye) : 1.22010 N 1.785684 -2.727688 4.695533 H 2.730014 -2.349337 4.591972 H 1.130377 -1.963138 4.850335 C 1.370424 -3.626911 3.661527 H 0.662606 -3.281474 2.961427 H 2.260712 -3.935354 3.116007 H 0.969812 -4.575608 4.084278 Methylamine-30water-NPT-pos-1_06691 FINAL SINGLE POINT ENERGY -95.740617491251 Magnitude (Debye) : 1.19467 N 1.797112 -2.722341 4.696136 H 2.719192 -2.352916 4.595527 H 1.114856 -1.986948 4.851290 C 1.374495 -3.628652 3.665063 H 0.665169 -3.276128 2.957722 H 2.257734 -3.938581 3.124454 H 0.970897 -4.576774 4.104050 Methylamine-30water-NPT-pos-1_06692 FINAL SINGLE POINT ENERGY -95.740290721421 Magnitude (Debye) : 1.16255 N 1.807859 -2.716820 4.697435 H 2.707559 -2.354079 4.593846 H 1.101534 -2.010770 4.851512 C 1.379015 -3.631889 3.668879 H 0.661016 -3.263310 2.949427 H 2.258250 -3.942897 3.129489 H 0.971792 -4.569014 4.120532 Methylamine-30water-NPT-pos-1_06693 FINAL SINGLE POINT ENERGY -95.739744743966 Magnitude (Debye) : 1.13039 N 1.817186 -2.711643 4.699375 H 2.704807 -2.348130 4.585881 H 1.090326 -2.032584 4.851953 C 1.383652 -3.636284 3.672785 H 0.654487 -3.245772 2.940998 H 2.262992 -3.948830 3.130590 H 0.972084 -4.552696 4.133119 Methylamine-30water-NPT-pos-1_06694 FINAL SINGLE POINT ENERGY -95.739806987990 Magnitude (Debye) : 1.10836 N 1.824759 -2.707179 4.701863 H 2.715274 -2.332422 4.571083 H 1.080921 -2.050504 4.853385 C 1.388210 -3.641302 3.676406 H 0.650226 -3.226579 2.936884 H 2.271105 -3.956322 3.128197 H 0.970688 -4.530377 4.142294 Methylamine-30water-NPT-pos-1_06695 FINAL SINGLE POINT ENERGY -95.739736260925 Magnitude (Debye) : 1.10607 N 1.830910 -2.703497 4.704740 H 2.733924 -2.308160 4.550111 H 1.073155 -2.063138 4.856234 C 1.392715 -3.646308 3.679315 H 0.651718 -3.208305 2.940087 H 2.280479 -3.964874 3.123606 H 0.965954 -4.506396 4.149559 Methylamine-30water-NPT-pos-1_06696 FINAL SINGLE POINT ENERGY -95.739124976394 Magnitude (Debye) : 1.12940 N 1.836342 -2.700433 4.707810 H 2.750340 -2.279195 4.524810 H 1.067324 -2.069923 4.860535 C 1.397360 -3.650689 3.681160 H 0.660727 -3.192633 2.951672 H 2.288577 -3.973860 3.118548 H 0.956079 -4.485700 4.156926 Methylamine-30water-NPT-pos-1_06697 FINAL SINGLE POINT ENERGY -95.739033461981 Magnitude (Debye) : 1.17876 N 1.841657 -2.697757 4.710892 H 2.755272 -2.249593 4.497483 H 1.064229 -2.071252 4.865997 C 1.402381 -3.654029 3.681812 H 0.677182 -3.180170 2.970739 H 2.293295 -3.982831 3.114689 H 0.939973 -4.471869 4.165886 Methylamine-30water-NPT-pos-1_06698 FINAL SINGLE POINT ENERGY -95.740021115797 Magnitude (Debye) : 1.24902 N 1.847155 -2.695284 4.713860 H 2.743841 -2.222213 4.470156 H 1.064889 -2.068284 4.872147 C 1.407925 -3.656247 3.681471 H 0.699191 -3.170330 2.994542 H 2.293558 -3.991702 3.113231 H 0.918195 -4.465379 4.176341 Methylamine-30water-NPT-pos-1_06699 FINAL SINGLE POINT ENERGY -95.741190332509 Magnitude (Debye) : 1.33062 N 1.852834 -2.692923 4.716658 H 2.716017 -2.198211 4.444066 H 1.070023 -2.062550 4.878510 C 1.414002 -3.657591 3.680673 H 0.723226 -3.161339 3.018786 H 2.289593 -4.000800 3.114683 H 0.893129 -4.463612 4.186465 Methylamine-30water-NPT-pos-1_06700 FINAL SINGLE POINT ENERGY -95.741373160118 Magnitude (Debye) : 1.41195 N 1.858450 -2.690721 4.719308 H 2.676248 -2.176788 4.419243 H 1.079535 -2.055569 4.884786 C 1.420500 -3.658472 3.680149 H 0.744867 -3.150636 3.038432 H 2.282890 -4.010827 3.118803 H 0.868125 -4.462557 4.193632 Methylamine-30water-NPT-pos-1_06701 FINAL SINGLE POINT ENERGY -95.740604706017 Magnitude (Debye) : 1.48230 N 1.863610 -2.688873 4.721915 H 2.632427 -2.155194 4.394281 H 1.092226 -2.048572 4.890972 C 1.427180 -3.659235 3.680577 H 0.760426 -3.135966 3.049271 H 2.275836 -4.022692 3.124725 H 0.846330 -4.458647 4.195568 Methylamine-30water-NPT-pos-1_06702 FINAL SINGLE POINT ENERGY -95.740041804048 Magnitude (Debye) : 1.53413 N 1.867940 -2.687645 4.724610 H 2.593180 -2.129777 4.366814 H 1.105856 -2.042381 4.897383 C 1.433647 -3.659963 3.682344 H 0.768887 -3.116879 3.049690 H 2.270979 -4.037214 3.131329 H 0.829862 -4.449771 4.191041 Methylamine-30water-NPT-pos-1_06703 FINAL SINGLE POINT ENERGY -95.740274491477 Magnitude (Debye) : 1.56498 N 1.871345 -2.687170 4.727431 H 2.563532 -2.098703 4.335301 H 1.117648 -2.037480 4.904548 C 1.439414 -3.660425 3.685416 H 0.772496 -3.095370 3.041190 H 2.270085 -4.054710 3.137802 H 0.819412 -4.435600 4.180124 Methylamine-30water-NPT-pos-1_06704 FINAL SINGLE POINT ENERGY -95.740244113194 Magnitude (Debye) : 1.57855 N 1.874119 -2.687258 4.730196 H 2.542489 -2.064360 4.300943 H 1.125116 -2.034299 4.913013 C 1.444099 -3.660188 3.689409 H 0.775403 -3.074957 3.027193 H 2.273407 -4.074664 3.144140 H 0.814100 -4.417596 4.164205 Methylamine-30water-NPT-pos-1_06705 FINAL SINGLE POINT ENERGY -95.739058858387 Magnitude (Debye) : 1.58361 N 1.876728 -2.687454 4.732573 H 2.525334 -2.032308 4.267435 H 1.126851 -2.033585 4.923137 C 1.447597 -3.658786 3.693739 H 0.781735 -3.059129 3.011355 H 2.279663 -4.095690 3.151249 H 0.811542 -4.398792 4.145805 Methylamine-30water-NPT-pos-1_06706 FINAL SINGLE POINT ENERGY -95.737567356793 Magnitude (Debye) : 1.59007 N 1.879522 -2.687255 4.734242 H 2.507493 -2.008121 4.239002 H 1.122855 -2.036560 4.934988 C 1.450084 -3.655857 3.697808 H 0.794406 -3.050287 2.996508 H 2.286712 -4.115886 3.160564 H 0.808348 -4.383095 4.128047 Methylamine-30water-NPT-pos-1_06707 FINAL SINGLE POINT ENERGY -95.737400786747 Magnitude (Debye) : 1.60409 N 1.882613 -2.686286 4.735023 H 2.486549 -1.995231 4.218791 H 1.114274 -2.044683 4.948388 C 1.451874 -3.651256 3.701157 H 0.814717 -3.049333 2.984221 H 2.292460 -4.133375 3.173478 H 0.801335 -4.373850 4.113692 Methylamine-30water-NPT-pos-1_06708 FINAL SINGLE POINT ENERGY -95.739052990838 Magnitude (Debye) : 1.62515 N 1.885890 -2.684383 4.734909 H 2.462595 -1.994154 4.208093 H 1.102819 -2.059178 4.963044 C 1.453232 -3.645153 3.703597 H 0.842312 -3.055612 2.974638 H 2.295555 -4.146795 3.190890 H 0.789115 -4.372109 4.104094 Methylamine-30water-NPT-pos-1_06709 FINAL SINGLE POINT ENERGY -95.741086261159 Magnitude (Debye) : 1.64625 N 1.889071 -2.681642 4.734079 H 2.438081 -2.002272 4.205968 H 1.090174 -2.080583 4.978709 C 1.454271 -3.638058 3.705256 H 0.875275 -3.067013 2.966393 H 2.295735 -4.155614 3.212997 H 0.772879 -4.375883 4.098848 Methylamine-30water-NPT-pos-1_06710 FINAL SINGLE POINT ENERGY -95.741706827599 Magnitude (Debye) : 1.65702 N 1.891756 -2.678429 4.732885 H 2.417401 -2.013939 4.209158 H 1.077609 -2.108502 4.995266 C 1.454980 -3.630696 3.706517 H 0.910434 -3.080250 2.956705 H 2.293893 -4.160251 3.239281 H 0.755612 -4.381108 4.096396 Methylamine-30water-NPT-pos-1_06711 FINAL SINGLE POINT ENERGY -95.741106437750 Magnitude (Debye) : 1.64810 N 1.893508 -2.675295 4.731780 H 2.405753 -2.021637 4.212872 H 1.065832 -2.141573 5.012738 C 1.455304 -3.623788 3.707869 H 0.944143 -3.091606 2.942033 H 2.291886 -4.161983 3.268630 H 0.740530 -4.383394 4.094966 Methylamine-30water-NPT-pos-1_06712 FINAL SINGLE POINT ENERGY -95.741246536168 Magnitude (Debye) : 1.61490 N 1.894030 -2.672734 4.731124 H 2.406546 -2.019246 4.213301 H 1.055027 -2.177633 5.031217 C 1.455168 -3.617839 3.709693 H 0.973623 -3.098243 2.919678 H 2.292055 -4.162631 3.299591 H 0.729884 -4.379377 4.093218 Methylamine-30water-NPT-pos-1_06713 FINAL SINGLE POINT ENERGY -95.742470229740 Magnitude (Debye) : 1.55928 N 1.893352 -2.670888 4.730965 H 2.418555 -2.005905 4.210653 H 1.045048 -2.214041 5.050775 C 1.454489 -3.613016 3.712060 H 0.998163 -3.099493 2.889704 H 2.296428 -4.164001 3.330734 H 0.724409 -4.367364 4.090521 Methylamine-30water-NPT-pos-1_06714 FINAL SINGLE POINT ENERGY -95.742994368141 Magnitude (Debye) : 1.48923 N 1.891809 -2.669516 4.731052 H 2.436075 -1.986141 4.209137 H 1.035757 -2.248156 5.071374 C 1.453255 -3.609171 3.714665 H 1.019129 -3.097013 2.855503 H 2.305834 -4.167253 3.361013 H 0.723197 -4.347560 4.087025 Methylamine-30water-NPT-pos-1_06715 FINAL SINGLE POINT ENERGY -95.741934122247 Magnitude (Debye) : 1.41682 N 1.889804 -2.668235 4.731078 H 2.452100 -1.966202 4.213863 H 1.027402 -2.277836 5.092806 C 1.451652 -3.605980 3.716954 H 1.038810 -3.093668 2.822366 H 2.319386 -4.172524 3.389937 H 0.723762 -4.322054 4.083641 Methylamine-30water-NPT-pos-1_06716 FINAL SINGLE POINT ENERGY -95.740266659964 Magnitude (Debye) : 1.35431 N 1.887611 -2.666739 4.730884 H 2.461172 -1.950846 4.228241 H 1.020813 -2.301721 5.114643 C 1.450108 -3.603085 3.718337 H 1.059230 -3.092181 2.795385 H 2.334696 -4.179067 3.417451 H 0.722435 -4.294397 4.081848 Methylamine-30water-NPT-pos-1_06717 FINAL SINGLE POINT ENERGY -95.739511035556 Magnitude (Debye) : 1.30980 N 1.885309 -2.664884 4.730511 H 2.460607 -1.942086 4.253123 H 1.017226 -2.319220 5.136280 C 1.449180 -3.600196 3.718366 H 1.081557 -3.094332 2.778020 H 2.348687 -4.185775 3.443644 H 0.715376 -4.268516 4.083187 Methylamine-30water-NPT-pos-1_06718 FINAL SINGLE POINT ENERGY -95.740202864171 Magnitude (Debye) : 1.28453 N 1.882799 -2.662724 4.730189 H 2.450808 -1.938904 4.286826 H 1.017792 -2.330339 5.157103 C 1.449340 -3.597209 3.716875 H 1.105975 -3.100649 2.771450 H 2.358518 -4.191758 3.468522 H 0.700267 -4.247037 4.088432 Methylamine-30water-NPT-pos-1_06719 FINAL SINGLE POINT ENERGY -95.741226858129 Magnitude (Debye) : 1.27348 N 1.879849 -2.660518 4.730291 H 2.435206 -1.937252 4.325480 H 1.022993 -2.335489 5.176698 C 1.450789 -3.594273 3.714054 H 1.131743 -3.110345 2.774330 H 2.362278 -4.196723 3.491915 H 0.677766 -4.230036 4.096899 Methylamine-30water-NPT-pos-1_06720 FINAL SINGLE POINT ENERGY -95.741329707333 Magnitude (Debye) : 1.26844 N 1.876169 -2.658690 4.731242 H 2.419413 -1.930841 4.363960 H 1.032237 -2.335322 5.195000 C 1.453422 -3.591734 3.710438 H 1.157327 -3.121363 2.782797 H 2.359357 -4.201111 3.513485 H 0.651384 -4.215355 4.106511 Methylamine-30water-NPT-pos-1_06721 FINAL SINGLE POINT ENERGY -95.740911112286 Magnitude (Debye) : 1.26207 N 1.871592 -2.657618 4.733364 H 2.408669 -1.914028 4.397852 H 1.043782 -2.330593 5.212325 C 1.456929 -3.589978 3.706778 H 1.180717 -3.130699 2.791024 H 2.350541 -4.206081 3.532788 H 0.625841 -4.200109 4.114617 Methylamine-30water-NPT-pos-1_06722 FINAL SINGLE POINT ENERGY -95.740856483920 Magnitude (Debye) : 1.25055 N 1.866283 -2.657327 4.736726 H 2.404406 -1.886214 4.425525 H 1.055133 -2.322090 5.229185 C 1.460910 -3.589247 3.703827 H 1.200055 -3.135295 2.792936 H 2.337828 -4.213323 3.549344 H 0.605292 -4.182056 4.118870 Methylamine-30water-NPT-pos-1_06723 FINAL SINGLE POINT ENERGY -95.741066405324 Magnitude (Debye) : 1.23393 N 1.860725 -2.657393 4.741170 H 2.403537 -1.853079 4.448050 H 1.063864 -2.310707 5.245910 C 1.464939 -3.589513 3.702064 H 1.214497 -3.133462 2.785058 H 2.323897 -4.224669 3.562719 H 0.592242 -4.160231 4.117753 Methylamine-30water-NPT-pos-1_06724 FINAL SINGLE POINT ENERGY -95.741129339377 Magnitude (Debye) : 1.21562 N 1.855458 -2.657202 4.746495 H 2.401311 -1.822883 4.467269 H 1.068489 -2.297649 5.262238 C 1.468640 -3.590452 3.701512 H 1.224721 -3.125922 2.768607 H 2.311220 -4.241449 3.572647 H 0.587127 -4.135055 4.110796 Methylamine-30water-NPT-pos-1_06725 FINAL SINGLE POINT ENERGY -95.740929111753 Magnitude (Debye) : 1.20161 N 1.850843 -2.656239 4.752581 H 2.394184 -1.802351 4.484350 H 1.068840 -2.284555 5.277165 C 1.471812 -3.591564 3.701811 H 1.232568 -3.115394 2.748693 H 2.301106 -4.263779 3.579133 H 0.588213 -4.108224 4.098614 Methylamine-30water-NPT-pos-1_06726 FINAL SINGLE POINT ENERGY -95.740620077103 Magnitude (Debye) : 1.19841 N 1.847007 -2.654228 4.759401 H 2.380910 -1.794842 4.499450 H 1.065733 -2.273334 5.289228 C 1.474537 -3.592356 3.702442 H 1.240187 -3.105185 2.731524 H 2.293221 -4.290169 3.582516 H 0.591811 -4.082431 4.082793 Methylamine-30water-NPT-pos-1_06727 FINAL SINGLE POINT ENERGY -95.740462805068 Magnitude (Debye) : 1.21031 N 1.843877 -2.651190 4.766986 H 2.362628 -1.799943 4.511816 H 1.060245 -2.265775 5.297065 C 1.477138 -3.592468 3.702949 H 1.249369 -3.097951 2.722016 H 2.285956 -4.317818 3.583438 H 0.593057 -4.060790 4.065493 Methylamine-30water-NPT-pos-1_06728 FINAL SINGLE POINT ENERGY -95.740578575334 Magnitude (Debye) : 1.23785 N 1.841232 -2.647456 4.775390 H 2.342664 -1.813471 4.519916 H 1.053074 -2.263124 5.299905 C 1.480001 -3.591747 3.703087 H 1.261256 -3.095075 2.722671 H 2.277337 -4.343450 3.582725 H 0.587629 -4.045841 4.048689 Methylamine-30water-NPT-pos-1_06729 FINAL SINGLE POINT ENERGY -95.740904573672 Magnitude (Debye) : 1.27784 N 1.838756 -2.643636 4.784657 H 2.325912 -1.828148 4.521646 H 1.044216 -2.265790 5.297779 C 1.483322 -3.590266 3.702902 H 1.276247 -3.096442 2.733243 H 2.265902 -4.364226 3.581251 H 0.573913 -4.038471 4.033319 Methylamine-30water-NPT-pos-1_06730 FINAL SINGLE POINT ENERGY -95.741462457966 Magnitude (Debye) : 1.32430 N 1.836160 -2.640415 4.794771 H 2.317064 -1.836254 4.515048 H 1.033002 -2.273234 5.291417 C 1.486980 -3.588300 3.702738 H 1.294016 -3.100412 2.750744 H 2.251214 -4.378394 3.579830 H 0.554012 -4.037533 4.019029 Methylamine-30water-NPT-pos-1_06731 FINAL SINGLE POINT ENERGY -95.741954284821 Magnitude (Debye) : 1.37053 N 1.833363 -2.638208 4.805570 H 2.317724 -1.834323 4.499784 H 1.018440 -2.284085 5.281920 C 1.490603 -3.586230 3.703150 H 1.313614 -3.104010 2.769844 H 2.234055 -4.385628 3.579125 H 0.532595 -4.040501 4.004716 Methylamine-30water-NPT-pos-1_06732 FINAL SINGLE POINT ENERGY -95.741617810476 Magnitude (Debye) : 1.41169 N 1.830563 -2.636943 4.816707 H 2.324928 -1.825652 4.478275 H 0.999812 -2.296499 5.270291 C 1.493727 -3.584391 3.704746 H 1.333795 -3.103633 2.784200 H 2.216360 -4.387067 3.579595 H 0.514701 -4.044556 3.989312 Methylamine-30water-NPT-pos-1_06733 FINAL SINGLE POINT ENERGY -95.740674427065 Magnitude (Debye) : 1.44585 N 1.828064 -2.636258 4.827746 H 2.333079 -1.817314 4.454971 H 0.977347 -2.308689 5.257063 C 1.495918 -3.582940 3.707951 H 1.353575 -3.096496 2.789109 H 2.200896 -4.385027 3.581457 H 0.504059 -4.047376 3.972257 Methylamine-30water-NPT-pos-1_06734 FINAL SINGLE POINT ENERGY -95.740108188617 Magnitude (Debye) : 1.47376 N 1.826049 -2.635797 4.838318 H 2.336990 -1.815584 4.434540 H 0.952613 -2.319348 5.242205 C 1.496852 -3.581775 3.712794 H 1.372682 -3.082187 2.784237 H 2.190614 -4.382279 3.584705 H 0.502329 -4.047516 3.953623 Methylamine-30water-NPT-pos-1_06735 FINAL SINGLE POINT ENERGY -95.740247754022 Magnitude (Debye) : 1.49853 N 1.824469 -2.635374 4.848192 H 2.333597 -1.823649 4.420486 H 0.928276 -2.327753 5.225411 C 1.496424 -3.580593 3.718889 H 1.391452 -3.062981 2.773901 H 2.187702 -4.380913 3.589225 H 0.508892 -4.044565 3.934076 Methylamine-30water-NPT-pos-1_06736 FINAL SINGLE POINT ENERGY -95.740545408676 Magnitude (Debye) : 1.52479 N 1.823078 -2.635012 4.857288 H 2.322438 -1.841198 4.414498 H 0.907309 -2.333583 5.206579 C 1.494846 -3.579070 3.725631 H 1.410329 -3.042591 2.764567 H 2.192732 -4.381329 3.594970 H 0.520922 -4.039211 3.914758 Methylamine-30water-NPT-pos-1_06737 FINAL SINGLE POINT ENERGY -95.740209551993 Magnitude (Debye) : 1.55677 N 1.821491 -2.634950 4.865660 H 2.305675 -1.864540 4.416128 H 0.892022 -2.336673 5.186176 C 1.492663 -3.577003 3.732435 H 1.429477 -3.024588 2.761992 H 2.204430 -4.382045 3.602078 H 0.533792 -4.033153 3.897084 Methylamine-30water-NPT-pos-1_06738 FINAL SINGLE POINT ENERGY -95.739055537470 Magnitude (Debye) : 1.59564 N 1.819260 -2.635624 4.873488 H 2.287804 -1.887056 4.422752 H 0.883341 -2.336815 5.165331 C 1.490614 -3.574345 3.738875 H 1.448708 -3.011381 2.769624 H 2.220242 -4.380507 3.610827 H 0.542216 -4.028646 3.882409 Methylamine-30water-NPT-pos-1_06739 FINAL SINGLE POINT ENERGY -95.738223276591 Magnitude (Debye) : 1.63838 N 1.815976 -2.637550 4.881007 H 2.274438 -1.900909 4.430420 H 0.880483 -2.333656 5.145682 C 1.489367 -3.571197 3.744757 H 1.467559 -3.003775 2.788059 H 2.237260 -4.374278 3.621492 H 0.542278 -4.027548 3.871637 Methylamine-30water-NPT-pos-1_06740 FINAL SINGLE POINT ENERGY -95.738723467353 Magnitude (Debye) : 1.67881 N 1.811450 -2.641035 4.888345 H 2.269652 -1.900965 4.436273 H 0.881137 -2.326674 5.129055 C 1.489265 -3.567813 3.750142 H 1.485406 -3.000820 2.814962 H 2.253041 -4.361960 3.634203 H 0.533484 -4.030279 3.864983 Methylamine-30water-NPT-pos-1_06741 FINAL SINGLE POINT ENERGY -95.739426135908 Magnitude (Debye) : 1.70979 N 1.805833 -2.645912 4.895372 H 2.273469 -1.888532 4.440993 H 0.882257 -2.315294 5.117065 C 1.490245 -3.564567 3.755325 H 1.501568 -2.999890 2.845309 H 2.266128 -4.343634 3.648877 H 0.519101 -4.035571 3.862059 Methylamine-30water-NPT-pos-1_06742 FINAL SINGLE POINT ENERGY -95.738864821481 Magnitude (Debye) : 1.72511 N 1.799497 -2.651594 4.901787 H 2.282369 -1.870415 4.448247 H 0.881402 -2.299254 5.110736 C 1.491949 -3.561870 3.760765 H 1.515410 -2.997251 2.872363 H 2.276316 -4.320906 3.665208 H 0.504436 -4.041217 3.862184 Methylamine-30water-NPT-pos-1_06743 FINAL SINGLE POINT ENERGY -95.737763454899 Magnitude (Debye) : 1.72126 N 1.792768 -2.657363 4.907345 H 2.292008 -1.854536 4.461917 H 0.877965 -2.279074 5.110285 C 1.493917 -3.560001 3.766891 H 1.526389 -2.989490 2.889970 H 2.284646 -4.296614 3.682676 H 0.494588 -4.045123 3.864652 Methylamine-30water-NPT-pos-1_06744 FINAL SINGLE POINT ENERGY -95.737611932201 Magnitude (Debye) : 1.69821 N 1.785769 -2.662594 4.911995 H 2.299239 -1.846742 4.484190 H 0.873388 -2.256288 5.115169 C 1.495736 -3.558954 3.773864 H 1.534002 -2.975511 2.895567 H 2.293040 -4.274172 3.700593 H 0.492971 -4.045991 3.868880 Methylamine-30water-NPT-pos-1_06745 FINAL SINGLE POINT ENERGY -95.738601502242 Magnitude (Debye) : 1.65880 N 1.778439 -2.666851 4.915888 H 2.302832 -1.849773 4.515123 H 0.870187 -2.233191 5.124352 C 1.497169 -3.558409 3.781461 H 1.537739 -2.957537 2.891494 H 2.303483 -4.256591 3.718176 H 0.500700 -4.043617 3.874463 Methylamine-30water-NPT-pos-1_06746 FINAL SINGLE POINT ENERGY -95.739803572502 Magnitude (Debye) : 1.60809 N 1.770617 -2.669937 4.919330 H 2.303619 -1.863151 4.552870 H 0.870560 -2.212236 5.136625 C 1.498246 -3.557891 3.789210 H 1.537194 -2.939992 2.883217 H 2.316963 -4.245462 3.734667 H 0.516446 -4.038975 3.881217 Methylamine-30water-NPT-pos-1_06747 FINAL SINGLE POINT ENERGY -95.740236308847 Magnitude (Debye) : 1.55277 N 1.762105 -2.671927 4.922719 H 2.304482 -1.883308 4.594141 H 0.875371 -2.195400 5.150856 C 1.499286 -3.556973 3.796616 H 1.532246 -2.927436 2.876394 H 2.332783 -4.240448 3.749433 H 0.536615 -4.034154 3.889185 Methylamine-30water-NPT-pos-1_06748 FINAL SINGLE POINT ENERGY -95.739914635634 Magnitude (Debye) : 1.49930 N 1.752719 -2.673135 4.926461 H 2.309944 -1.904339 4.634963 H 0.883753 -2.183711 5.166154 C 1.500818 -3.555383 3.803303 H 1.523147 -2.923076 2.874959 H 2.348779 -4.239640 3.762003 H 0.556091 -4.032006 3.898593 Methylamine-30water-NPT-pos-1_06749 FINAL SINGLE POINT ENERGY -95.740116876331 Magnitude (Debye) : 1.45143 N 1.742382 -2.673948 4.930853 H 2.324531 -1.920406 4.671973 H 0.893222 -2.176987 5.181944 C 1.503353 -3.553023 3.809063 H 1.510466 -2.928156 2.880423 H 2.362271 -4.240469 3.772058 H 0.569952 -4.035302 3.909720 Methylamine-30water-NPT-pos-1_06750 FINAL SINGLE POINT ENERGY -95.741506088788 Magnitude (Debye) : 1.40888 N 1.731298 -2.674558 4.935993 H 2.349843 -1.929399 4.703756 H 0.900298 -2.173904 5.197959 C 1.507126 -3.550010 3.813875 H 1.494956 -2.941856 2.891792 H 2.371087 -4.240626 3.779426 H 0.575809 -4.045513 3.922683 Methylamine-30water-NPT-pos-1_06751 FINAL SINGLE POINT ENERGY -95.742739465608 Magnitude (Debye) : 1.36799 N 1.720008 -2.674838 4.941798 H 2.382709 -1.934421 4.730982 H 0.901628 -2.172504 5.214089 C 1.511949 -3.546697 3.817929 H 1.477363 -2.961472 2.905754 H 2.374226 -4.238643 3.784093 H 0.575158 -4.062004 3.937259 Methylamine-30water-NPT-pos-1_06752 FINAL SINGLE POINT ENERGY -95.742607901929 Magnitude (Debye) : 1.32424 N 1.709192 -2.674476 4.948141 H 2.416677 -1.941112 4.755187 H 0.895392 -2.171127 5.230049 C 1.517300 -3.543602 3.821611 H 1.458229 -2.982974 2.917314 H 2.372137 -4.234138 3.786200 H 0.572406 -4.082377 3.952897 Methylamine-30water-NPT-pos-1_06753 FINAL SINGLE POINT ENERGY -95.741787287641 Magnitude (Debye) : 1.27463 N 1.699387 -2.673192 4.954950 H 2.445088 -1.954063 4.777658 H 0.882260 -2.169246 5.245066 C 1.522524 -3.541232 3.825382 H 1.437781 -3.002190 2.921372 H 2.366686 -4.227787 3.786006 H 0.572569 -4.103626 3.968897 Methylamine-30water-NPT-pos-1_06754 FINAL SINGLE POINT ENERGY -95.741663443820 Magnitude (Debye) : 1.21847 N 1.690842 -2.670847 4.962230 H 2.463242 -1.975142 4.799072 H 0.865116 -2.167558 5.257898 C 1.527001 -3.539885 3.829572 H 1.416105 -3.016459 2.915227 H 2.360818 -4.221028 3.783812 H 0.579421 -4.123180 3.984615 Methylamine-30water-NPT-pos-1_06755 FINAL SINGLE POINT ENERGY -95.742550621312 Magnitude (Debye) : 1.15769 N 1.683534 -2.667499 4.970012 H 2.469381 -2.003298 4.819549 H 0.847741 -2.167318 5.267220 C 1.530240 -3.539556 3.834212 H 1.393560 -3.025673 2.900418 H 2.357828 -4.215465 3.779888 H 0.594676 -4.139472 3.999595 Methylamine-30water-NPT-pos-1_06756 FINAL SINGLE POINT ENERGY -95.743459257786 Magnitude (Debye) : 1.09799 N 1.677222 -2.663433 4.978311 H 2.465153 -2.034805 4.838751 H 0.833324 -2.169502 5.272106 C 1.531957 -3.540018 3.839055 H 1.371020 -3.031738 2.882060 H 2.360304 -4.212022 3.774456 H 0.617822 -4.152185 4.013650 Methylamine-30water-NPT-pos-1_06757 FINAL SINGLE POINT ENERGY -95.743290273183 Magnitude (Debye) : 1.04907 N 1.671500 -2.659155 4.987084 H 2.455673 -2.063724 4.855966 H 0.823461 -2.174249 5.272289 C 1.532154 -3.540985 3.843740 H 1.349687 -3.037110 2.866344 H 2.369165 -4.210233 3.767750 H 0.646266 -4.162329 4.026918 Methylamine-30water-NPT-pos-1_06758 FINAL SINGLE POINT ENERGY -95.742177035222 Magnitude (Debye) : 1.02171 N 1.665898 -2.655291 4.996208 H 2.448263 -2.083230 4.870306 H 0.817728 -2.180658 5.268197 C 1.531141 -3.542198 3.847941 H 1.330690 -3.043638 2.858301 H 2.383392 -4.208180 3.760102 H 0.675788 -4.172140 4.039874 Methylamine-30water-NPT-pos-1_06759 FINAL SINGLE POINT ENERGY -95.741530532993 Magnitude (Debye) : 1.02297 N 1.660139 -2.652374 5.005460 H 2.448665 -2.088468 4.881191 H 0.813823 -2.186866 5.260787 C 1.529433 -3.543455 3.851446 H 1.314742 -3.052079 2.860708 H 2.400615 -4.203201 3.751960 H 0.701573 -4.184550 4.053225 Methylamine-30water-NPT-pos-1_06760 FINAL SINGLE POINT ENERGY -95.741919108997 Magnitude (Debye) : 1.05317 N 1.654392 -2.650607 5.014531 H 2.456630 -2.079405 4.888872 H 0.808424 -2.190496 5.251189 C 1.527555 -3.544644 3.854222 H 1.301940 -3.062038 2.873770 H 2.418119 -4.192871 3.743840 H 0.719922 -4.202038 4.067598 Methylamine-30water-NPT-pos-1_06761 FINAL SINGLE POINT ENERGY -95.742518847607 Magnitude (Debye) : 1.10589 N 1.649175 -2.649838 5.023102 H 2.465983 -2.060466 4.894323 H 0.798845 -2.189563 5.240190 C 1.525850 -3.545817 3.856476 H 1.291642 -3.072039 2.895137 H 2.433688 -4.175748 3.736250 H 0.729948 -4.225222 4.083097 Methylamine-30water-NPT-pos-1_06762 FINAL SINGLE POINT ENERGY -95.742602953436 Magnitude (Debye) : 1.17062 N 1.644930 -2.649720 5.030950 H 2.469072 -2.037465 4.898591 H 0.784787 -2.183494 5.227833 C 1.524408 -3.547218 3.858669 H 1.282453 -3.079713 2.920232 H 2.446122 -4.151680 3.729602 H 0.733904 -4.252301 4.099059 Methylamine-30water-NPT-pos-1_06763 FINAL SINGLE POINT ENERGY -95.742367394675 Magnitude (Debye) : 1.23697 N 1.641747 -2.649873 5.037994 H 2.460527 -2.015131 4.902317 H 0.768735 -2.173482 5.213554 C 1.523137 -3.549191 3.861426 H 1.272435 -3.082278 2.943279 H 2.455451 -4.121758 3.724133 H 0.735844 -4.279884 4.114271 Methylamine-30water-NPT-pos-1_06764 FINAL SINGLE POINT ENERGY -95.742670145454 Magnitude (Debye) : 1.29773 N 1.639377 -2.649994 5.044266 H 2.438571 -1.996187 4.905597 H 0.754592 -2.161889 5.196769 C 1.521863 -3.552006 3.865323 H 1.259685 -3.077539 2.959420 H 2.462881 -4.088023 3.719826 H 0.739811 -4.304430 4.127428 Methylamine-30water-NPT-pos-1_06765 FINAL SINGLE POINT ENERGY -95.743781938846 Magnitude (Debye) : 1.34944 N 1.637371 -2.649927 5.049851 H 2.405033 -1.981138 4.908005 H 0.745722 -2.151273 5.177406 C 1.520377 -3.555686 3.870635 H 1.243190 -3.065150 2.967209 H 2.470404 -4.052948 3.716369 H 0.748628 -4.323360 4.137533 Methylamine-30water-NPT-pos-1_06766 FINAL SINGLE POINT ENERGY -95.744761058894 Magnitude (Debye) : 1.39207 N 1.635199 -2.649710 5.054842 H 2.364880 -1.968263 4.908640 H 0.743583 -2.143631 5.156087 C 1.518491 -3.559954 3.877225 H 1.223318 -3.047130 2.969395 H 2.480033 -4.018812 3.713213 H 0.763398 -4.335623 4.144127 Methylamine-30water-NPT-pos-1_06767 FINAL SINGLE POINT ENERGY -95.744632371481 Magnitude (Debye) : 1.42869 N 1.632364 -2.649557 5.059317 H 2.325060 -1.954098 4.906260 H 0.747178 -2.139985 5.134017 C 1.516140 -3.564306 3.884655 H 1.201519 -3.027063 2.971173 H 2.492818 -3.987127 3.709760 H 0.783410 -4.341942 4.147404 Methylamine-30water-NPT-pos-1_06768 FINAL SINGLE POINT ENERGY -95.743492728254 Magnitude (Debye) : 1.46414 N 1.628554 -2.649732 5.063315 H 2.292092 -1.935184 4.899656 H 0.753192 -2.140240 5.112708 C 1.513496 -3.568142 3.892375 H 1.179578 -3.008711 2.977611 H 2.508156 -3.958430 3.705583 H 0.806277 -4.344828 4.148226 Methylamine-30water-NPT-pos-1_06769 FINAL SINGLE POINT ENERGY -95.742028840628 Magnitude (Debye) : 1.50246 N 1.623805 -2.650339 5.066817 H 2.269104 -1.910880 4.888316 H 0.756869 -2.143343 5.093655 C 1.510960 -3.570869 3.899868 H 1.158985 -2.994993 2.992021 H 2.523901 -3.932520 3.700550 H 0.828464 -4.348205 4.147981 Methylamine-30water-NPT-pos-1_06770 FINAL SINGLE POINT ENERGY -95.740818963329 Magnitude (Debye) : 1.54467 N 1.618463 -2.651184 5.069753 H 2.254803 -1.884693 4.872858 H 0.753695 -2.147937 5.078074 C 1.509033 -3.572017 3.906755 H 1.140585 -2.987504 3.015385 H 2.537218 -3.908944 3.694784 H 0.846474 -4.356233 4.148180 Methylamine-30water-NPT-pos-1_06771 FINAL SINGLE POINT ENERGY -95.740242250120 Magnitude (Debye) : 1.58819 N 1.612923 -2.651846 5.072038 H 2.245336 -1.862431 4.854783 H 0.741424 -2.153328 5.066803 C 1.508098 -3.571394 3.912881 H 1.124400 -2.986358 3.046315 H 2.545643 -3.887395 3.688528 H 0.858508 -4.371376 4.149839 Methylamine-30water-NPT-pos-1_06772 FINAL SINGLE POINT ENERGY -95.740070110147 Magnitude (Debye) : 1.62783 N 1.607385 -2.651860 5.073634 H 2.236762 -1.849258 4.835826 H 0.721167 -2.160056 5.060377 C 1.508281 -3.569216 3.918366 H 1.109516 -2.990187 3.081231 H 2.547854 -3.867889 3.681996 H 0.865517 -4.392887 4.153062 Methylamine-30water-NPT-pos-1_06773 FINAL SINGLE POINT ENERGY -95.739741743552 Magnitude (Debye) : 1.65736 N 1.601809 -2.650870 5.074579 H 2.226433 -1.847931 4.817452 H 0.696703 -2.169529 5.059116 C 1.509461 -3.566057 3.923565 H 1.094121 -2.996381 3.114884 H 2.544031 -3.850745 3.675261 H 0.870607 -4.417136 4.157198 Methylamine-30water-NPT-pos-1_06774 FINAL SINGLE POINT ENERGY -95.739331648529 Magnitude (Debye) : 1.67101 N 1.596004 -2.648736 5.074978 H 2.213453 -1.858247 4.800566 H 0.672668 -2.183092 5.063126 C 1.511370 -3.562633 3.928923 H 1.075931 -3.001866 3.141614 H 2.535836 -3.836457 3.668171 H 0.877378 -4.439440 4.161373 Methylamine-30water-NPT-pos-1_06775 FINAL SINGLE POINT ENERGY -95.739315093392 Magnitude (Debye) : 1.66447 N 1.589731 -2.645574 5.074993 H 2.198784 -1.877051 4.785331 H 0.652880 -2.201266 5.072275 C 1.513642 -3.559527 3.934754 H 1.053248 -3.004542 3.157446 H 2.526014 -3.825488 3.660330 H 0.888531 -4.455863 4.164941 Methylamine-30water-NPT-pos-1_06776 FINAL SINGLE POINT ENERGY -95.739586223020 Magnitude (Debye) : 1.63593 N 1.582774 -2.641741 5.074808 H 2.185066 -1.898686 4.771101 H 0.639318 -2.223455 5.086197 C 1.515833 -3.557000 3.941058 H 1.026187 -3.004573 3.161916 H 2.517619 -3.818029 3.651201 H 0.905242 -4.464205 4.167686 Methylamine-30water-NPT-pos-1_06777 FINAL SINGLE POINT ENERGY -95.739609145806 Magnitude (Debye) : 1.58787 N 1.575027 -2.637734 5.074595 H 2.175712 -1.916391 4.756690 H 0.631674 -2.247984 5.104362 C 1.517488 -3.554971 3.947494 H 0.996966 -3.004294 3.157997 H 2.512960 -3.813762 3.640355 H 0.927065 -4.464377 4.169868 Methylamine-30water-NPT-pos-1_06778 FINAL SINGLE POINT ENERGY -95.739147101021 Magnitude (Debye) : 1.52828 N 1.566632 -2.633993 5.074449 H 2.172921 -1.924948 4.741302 H 0.627430 -2.272369 5.126202 C 1.518297 -3.553136 3.953517 H 0.968946 -3.006808 3.150255 H 2.512705 -3.811733 3.627797 H 0.952081 -4.458472 4.172227 Methylamine-30water-NPT-pos-1_06779 FINAL SINGLE POINT ENERGY -95.738141125289 Magnitude (Debye) : 1.46890 N 1.558062 -2.630709 5.074326 H 2.175649 -1.923142 4.725670 H 0.622697 -2.293869 5.151231 C 1.518204 -3.551110 3.958536 H 0.945336 -3.014602 3.142942 H 2.515702 -3.810462 3.614152 H 0.977275 -4.450512 4.175909 Methylamine-30water-NPT-pos-1_06780 FINAL SINGLE POINT ENERGY -95.736997611760 Magnitude (Debye) : 1.42096 N 1.549991 -2.627790 5.074067 H 2.179697 -1.913623 4.712179 H 0.614085 -2.310301 5.179043 C 1.517374 -3.548541 3.962046 H 0.928355 -3.028907 3.138961 H 2.519644 -3.808272 3.600559 H 0.999303 -4.445490 4.182249 Methylamine-30water-NPT-pos-1_06781 FINAL SINGLE POINT ENERGY -95.736701235947 Magnitude (Debye) : 1.39080 N 1.542970 -2.624986 5.073510 H 2.179930 -1.900491 4.703727 H 0.600913 -2.320822 5.209083 C 1.516045 -3.545261 3.963737 H 0.918853 -3.049615 3.139527 H 2.522099 -3.803701 3.588361 H 1.015721 -4.447440 4.192314 Methylamine-30water-NPT-pos-1_06782 FINAL SINGLE POINT ENERGY -95.737659432331 Magnitude (Debye) : 1.37804 N 1.537215 -2.622040 5.072609 H 2.172468 -1.887058 4.702478 H 0.585981 -2.326082 5.240331 C 1.514382 -3.541429 3.963576 H 0.916176 -3.075402 3.144077 H 2.521377 -3.795809 3.578752 H 1.026102 -4.457317 4.206367 Methylamine-30water-NPT-pos-1_06783 FINAL SINGLE POINT ENERGY -95.739201027207 Magnitude (Debye) : 1.37643 N 1.532628 -2.618786 5.071459 H 2.155708 -1.874839 4.709224 H 0.574063 -2.327644 5.271266 C 1.512432 -3.537533 3.961834 H 0.918134 -3.103936 3.150302 H 2.517003 -3.784317 3.572530 H 1.032117 -4.472402 4.223619 Methylamine-30water-NPT-pos-1_06784 FINAL SINGLE POINT ENERGY -95.740544350232 Magnitude (Debye) : 1.37670 N 1.528939 -2.615203 5.070249 H 2.130496 -1.863300 4.723238 H 0.569499 -2.327223 5.300218 C 1.510180 -3.534221 3.959040 H 0.921235 -3.132227 3.154459 H 2.509839 -3.769578 3.569934 H 1.036489 -4.487826 4.242501 Methylamine-30water-NPT-pos-1_06785 FINAL SINGLE POINT ENERGY -95.741638131287 Magnitude (Debye) : 1.37016 N 1.525833 -2.611420 5.069183 H 2.099795 -1.850008 4.742445 H 0.574430 -2.326191 5.325839 C 1.507591 -3.532049 3.955829 H 0.921514 -3.157323 3.152397 H 2.501901 -3.752416 3.570616 H 1.041761 -4.498766 4.261197 Methylamine-30water-NPT-pos-1_06786 FINAL SINGLE POINT ENERGY -95.742947552459 Magnitude (Debye) : 1.35154 N 1.523060 -2.607666 5.068383 H 2.067771 -1.831403 4.763939 H 0.587978 -2.325368 5.347520 C 1.504582 -3.531279 3.952725 H 0.916053 -3.177275 3.141453 H 2.495815 -3.733874 3.573727 H 1.049572 -4.501932 4.278110 Methylamine-30water-NPT-pos-1_06787 FINAL SINGLE POINT ENERGY -95.744448677199 Magnitude (Debye) : 1.32047 N 1.520560 -2.604144 5.067817 H 2.038158 -1.804664 4.784924 H 0.606181 -2.324961 5.365684 C 1.500999 -3.531802 3.949945 H 0.904405 -3.191815 3.122194 H 2.493939 -3.714933 3.578189 H 1.060429 -4.496235 4.292183 Methylamine-30water-NPT-pos-1_06788 FINAL SINGLE POINT ENERGY -95.745283614052 Magnitude (Debye) : 1.28191 N 1.518548 -2.600878 5.067276 H 2.012584 -1.770069 4.803656 H 0.622890 -2.324691 5.381760 C 1.496692 -3.533185 3.947362 H 0.888672 -3.202132 3.098412 H 2.497352 -3.696290 3.583061 H 1.073721 -4.482990 4.303130 Methylamine-30water-NPT-pos-1_06789 FINAL SINGLE POINT ENERGY -95.744748078249 Magnitude (Debye) : 1.24493 N 1.517395 -2.597639 5.066464 H 1.990274 -1.731717 4.819577 H 0.632131 -2.324269 5.397539 C 1.491662 -3.534787 3.944621 H 0.872212 -3.209986 3.075336 H 2.505252 -3.678316 3.587819 H 1.087862 -4.465832 4.311558 Methylamine-30water-NPT-pos-1_06790 FINAL SINGLE POINT ENERGY -95.743211229781 Magnitude (Debye) : 1.21921 N 1.517342 -2.594027 5.065165 H 1.969326 -1.695692 4.832676 H 0.631278 -2.324155 5.413986 C 1.486128 -3.535892 3.941316 H 0.858188 -3.216929 3.057696 H 2.515189 -3.661192 3.592363 H 1.100655 -4.450085 4.318881 Methylamine-30water-NPT-pos-1_06791 FINAL SINGLE POINT ENERGY -95.741801281243 Magnitude (Debye) : 1.21079 N 1.518303 -2.589634 5.063362 H 1.948157 -1.667444 4.842871 H 0.622587 -2.325901 5.430462 C 1.480455 -3.535885 3.937148 H 0.848714 -3.223922 3.048613 H 2.524000 -3.645124 3.596793 H 1.110028 -4.441112 4.326763 Methylamine-30water-NPT-pos-1_06792 FINAL SINGLE POINT ENERGY -95.741463816433 Magnitude (Debye) : 1.21982 N 1.519928 -2.584202 5.061215 H 1.926218 -1.650098 4.849761 H 0.611516 -2.331544 5.445178 C 1.475009 -3.534443 3.932062 H 0.844510 -3.231234 3.049196 H 2.528880 -3.630463 3.601128 H 1.115005 -4.441841 4.336116 Methylamine-30water-NPT-pos-1_06793 FINAL SINGLE POINT ENERGY -95.742072524477 Magnitude (Debye) : 1.24134 N 1.521794 -2.577716 5.058942 H 1.904113 -1.643775 4.852605 H 0.603689 -2.342678 5.456335 C 1.470051 -3.531652 3.926331 H 0.844771 -3.238421 3.058413 H 2.528152 -3.617712 3.605122 H 1.116238 -4.451095 4.346265 Methylamine-30water-NPT-pos-1_06794 FINAL SINGLE POINT ENERGY -95.742537291639 Magnitude (Debye) : 1.26742 N 1.523541 -2.570430 5.056712 H 1.883427 -1.645514 4.850341 H 0.602740 -2.359902 5.462975 C 1.465736 -3.527922 3.920515 H 0.847159 -3.244359 3.073116 H 2.521625 -3.607438 3.608190 H 1.115540 -4.464330 4.355139 Methylamine-30water-NPT-pos-1_06795 FINAL SINGLE POINT ENERGY -95.742191294992 Magnitude (Debye) : 1.28943 N 1.524943 -2.562811 5.054579 H 1.866316 -1.649845 4.841682 H 0.609386 -2.382735 5.465340 C 1.462163 -3.523764 3.915329 H 0.848079 -3.247401 3.088486 H 2.510611 -3.600162 3.609427 H 1.114888 -4.476005 4.360277 Methylamine-30water-NPT-pos-1_06796 FINAL SINGLE POINT ENERGY -95.741676862656 Magnitude (Debye) : 1.30040 N 1.525965 -2.555399 5.052453 H 1.854687 -1.650629 4.825446 H 0.621294 -2.409755 5.464932 C 1.459376 -3.519590 3.911438 H 0.843668 -3.245841 3.099394 H 2.497617 -3.596262 3.607692 H 1.115675 -4.481670 4.359796 Methylamine-30water-NPT-pos-1_06797 FINAL SINGLE POINT ENERGY -95.742043446990 Magnitude (Debye) : 1.29694 N 1.526812 -2.548566 5.050087 H 1.849047 -1.644164 4.801241 H 0.633733 -2.438907 5.464261 C 1.457305 -3.515584 3.909227 H 0.831549 -3.238682 3.102698 H 2.485651 -3.595895 3.601791 H 1.118408 -4.479047 4.352927 Methylamine-30water-NPT-pos-1_06798 FINAL SINGLE POINT ENERGY -95.743089978347 Magnitude (Debye) : 1.28016 N 1.527869 -2.542340 5.047126 H 1.847789 -1.631473 4.770168 H 0.641493 -2.467987 5.466020 C 1.455738 -3.511653 3.908639 H 0.812315 -3.226252 3.098993 H 2.477185 -3.598919 3.590758 H 1.122681 -4.468412 4.340198 Methylamine-30water-NPT-pos-1_06799 FINAL SINGLE POINT ENERGY -95.743580703932 Magnitude (Debye) : 1.25582 N 1.529480 -2.536464 5.043229 H 1.847751 -1.617324 4.734815 H 0.641920 -2.495113 5.471708 C 1.454425 -3.507463 3.909215 H 0.789302 -3.210096 3.092100 H 2.473111 -3.604837 3.574205 H 1.127248 -4.452604 4.323394 Methylamine-30water-NPT-pos-1_06800 FINAL SINGLE POINT ENERGY -95.742784122241 Magnitude (Debye) : 1.23317 N 1.531735 -2.530629 5.038236 H 1.845590 -1.607116 4.698462 H 0.636899 -2.518818 5.480650 C 1.453236 -3.502552 3.910299 H 0.766911 -3.192262 3.086854 H 2.472313 -3.612805 3.552576 H 1.130250 -4.436535 4.305267 Methylamine-30water-NPT-pos-1_06801 FINAL SINGLE POINT ENERGY -95.741390141487 Magnitude (Debye) : 1.22186 N 1.534479 -2.524668 5.032198 H 1.838895 -1.604368 4.664125 H 0.631666 -2.537861 5.490468 C 1.452216 -3.496503 3.911246 H 0.748964 -3.174596 3.087179 H 2.472182 -3.621733 3.527139 H 1.129735 -4.425727 4.288782 Methylamine-30water-NPT-pos-1_06802 FINAL SINGLE POINT ENERGY -95.740790277751 Magnitude (Debye) : 1.22829 N 1.537486 -2.518625 5.025306 H 1.826664 -1.609699 4.633873 H 0.631693 -2.551168 5.498525 C 1.451484 -3.489149 3.911581 H 0.737836 -3.158346 3.095215 H 2.469706 -3.630457 3.499693 H 1.124501 -4.423784 4.276009 Methylamine-30water-NPT-pos-1_06803 FINAL SINGLE POINT ENERGY -95.741293138303 Magnitude (Debye) : 1.25340 N 1.540598 -2.512725 5.017799 H 1.809332 -1.620737 4.608452 H 0.640257 -2.558003 5.503129 C 1.451106 -3.480716 3.911077 H 0.734160 -3.144011 3.111128 H 2.462509 -3.637917 3.472165 H 1.114835 -4.430247 4.267306 Methylamine-30water-NPT-pos-1_06804 FINAL SINGLE POINT ENERGY -95.741813707198 Magnitude (Debye) : 1.29243 N 1.543787 -2.507308 5.009897 H 1.788489 -1.632585 4.587167 H 0.657459 -2.558143 5.504084 C 1.451047 -3.471783 3.909743 H 0.736760 -3.131288 3.133149 H 2.449480 -3.643287 3.446222 H 1.102428 -4.440804 4.261531 Methylamine-30water-NPT-pos-1_06805 FINAL SINGLE POINT ENERGY -95.741407389216 Magnitude (Debye) : 1.33682 N 1.547182 -2.502721 5.001749 H 1.766288 -1.639189 4.568262 H 0.680229 -2.551941 5.502778 C 1.451212 -3.463061 3.907750 H 0.742714 -3.119095 3.157748 H 2.431034 -3.646062 3.422983 H 1.089577 -4.449634 4.256989 Methylamine-30water-NPT-pos-1_06806 FINAL SINGLE POINT ENERGY -95.740412413860 Magnitude (Debye) : 1.37715 N 1.551065 -2.499145 4.993385 H 1.744570 -1.635876 4.550054 H 0.703178 -2.540229 5.501846 C 1.451496 -3.455187 3.905356 H 0.747793 -3.105763 3.180200 H 2.409079 -3.646099 3.402827 H 1.078332 -4.451803 4.252288 Methylamine-30water-NPT-pos-1_06807 FINAL SINGLE POINT ENERGY -95.739943371699 Magnitude (Debye) : 1.40575 N 1.555792 -2.496451 4.984701 H 1.724200 -1.621977 4.532339 H 0.720663 -2.524058 5.504097 C 1.451755 -3.448581 3.902809 H 0.747669 -3.089616 3.195896 H 2.386702 -3.643618 3.385340 H 1.070010 -4.444570 4.246733 Methylamine-30water-NPT-pos-1_06808 FINAL SINGLE POINT ENERGY -95.740422128313 Magnitude (Debye) : 1.41869 N 1.561576 -2.494208 4.975578 H 1.705179 -1.601173 4.516732 H 0.729767 -2.504446 5.510750 C 1.451741 -3.443357 3.900214 H 0.739827 -3.069904 3.202219 H 2.367486 -3.639087 3.369497 H 1.064992 -4.427821 4.240422 Methylamine-30water-NPT-pos-1_06809 FINAL SINGLE POINT ENERGY -95.740907000948 Magnitude (Debye) : 1.41731 N 1.568331 -2.491858 4.966058 H 1.687339 -1.579259 4.505588 H 0.732063 -2.482393 5.520261 C 1.451089 -3.439291 3.897429 H 0.724928 -3.047544 3.199713 H 2.354462 -3.633022 3.354138 H 1.062667 -4.404087 4.234225 Methylamine-30water-NPT-pos-1_06810 FINAL SINGLE POINT ENERGY -95.740419322019 Magnitude (Debye) : 1.40809 N 1.575725 -2.488900 4.956389 H 1.670866 -1.561461 4.500656 H 0.732316 -2.459120 5.529066 C 1.449457 -3.435885 3.894094 H 0.706326 -3.024938 3.191444 H 2.349026 -3.625759 3.338643 H 1.061506 -4.378208 4.229653 Methylamine-30water-NPT-pos-1_06811 FINAL SINGLE POINT ENERGY -95.739348983855 Magnitude (Debye) : 1.40029 N 1.583374 -2.484992 4.946914 H 1.656430 -1.550806 4.502325 H 0.735562 -2.436161 5.533523 C 1.446681 -3.432518 3.889746 H 0.688271 -3.005030 3.181246 H 2.350402 -3.617380 3.323387 H 1.059449 -4.356252 4.228510 Methylamine-30water-NPT-pos-1_06812 FINAL SINGLE POINT ENERGY -95.738912283307 Magnitude (Debye) : 1.40210 N 1.590975 -2.480003 4.937939 H 1.645090 -1.547476 4.509437 H 0.744961 -2.415204 5.531416 C 1.442809 -3.428655 3.883970 H 0.674319 -2.990375 3.172318 H 2.356042 -3.607848 3.309647 H 1.054775 -4.343333 4.232154 Methylamine-30water-NPT-pos-1_06813 FINAL SINGLE POINT ENERGY -95.739542620954 Magnitude (Debye) : 1.41719 N 1.598362 -2.474026 4.929655 H 1.638125 -1.548758 4.519436 H 0.760927 -2.397821 5.522577 C 1.437973 -3.424056 3.876533 H 0.666569 -2.982597 3.166594 H 2.362652 -3.597220 3.299024 H 1.047174 -4.341068 4.240605 Methylamine-30water-NPT-pos-1_06814 FINAL SINGLE POINT ENERGY -95.740474552139 Magnitude (Debye) : 1.44332 N 1.605517 -2.467354 4.922095 H 1.636855 -1.549704 4.528857 H 0.781057 -2.385183 5.508893 C 1.432292 -3.418839 3.867461 H 0.665426 -2.982163 3.164572 H 2.367245 -3.585791 3.292793 H 1.038119 -4.346707 4.252172 Methylamine-30water-NPT-pos-1_06815 FINAL SINGLE POINT ENERGY -95.741060257359 Magnitude (Debye) : 1.47318 N 1.612555 -2.460363 4.915118 H 1.642429 -1.545000 4.534355 H 0.800677 -2.377813 5.493866 C 1.425879 -3.413364 3.857022 H 0.669553 -2.988315 3.165272 H 2.367866 -3.574108 3.291453 H 1.030104 -4.354834 4.264067 Methylamine-30water-NPT-pos-1_06816 FINAL SINGLE POINT ENERGY -95.741517323979 Magnitude (Debye) : 1.49705 N 1.619646 -2.453326 4.908435 H 1.655586 -1.531854 4.534085 H 0.814366 -2.375481 5.481454 C 1.418912 -3.408042 3.845679 H 0.675914 -2.999114 3.166272 H 2.363951 -3.562924 3.294552 H 1.025508 -4.359961 4.273459 Methylamine-30water-NPT-pos-1_06817 FINAL SINGLE POINT ENERGY -95.742189137034 Magnitude (Debye) : 1.50615 N 1.626865 -2.446267 4.901720 H 1.676414 -1.511925 4.528511 H 0.818564 -2.377353 5.474185 C 1.411659 -3.403217 3.834026 H 0.680175 -3.011753 3.164055 H 2.356385 -3.553113 3.300701 H 1.025842 -4.358289 4.278287 Methylamine-30water-NPT-pos-1_06818 FINAL SINGLE POINT ENERGY -95.742971524695 Magnitude (Debye) : 1.49550 N 1.634064 -2.439009 4.894775 H 1.704210 -1.490361 4.519917 H 0.813803 -2.382251 5.471640 C 1.404420 -3.399074 3.822678 H 0.677938 -3.023343 3.155096 H 2.347257 -3.545569 3.307791 H 1.031486 -4.348416 4.277671 Methylamine-30water-NPT-pos-1_06819 FINAL SINGLE POINT ENERGY -95.743565011608 Magnitude (Debye) : 1.46498 N 1.640894 -2.431362 4.887597 H 1.737574 -1.472974 4.511106 H 0.804440 -2.388777 5.470818 C 1.397408 -3.395565 3.812089 H 0.666771 -3.032055 3.137659 H 2.339239 -3.541041 3.313385 H 1.041660 -4.331501 4.272049 Methylamine-30water-NPT-pos-1_06820 FINAL SINGLE POINT ENERGY -95.743633637044 Magnitude (Debye) : 1.41850 N 1.646964 -2.423266 4.880292 H 1.774717 -1.463926 4.504308 H 0.796182 -2.395336 5.468022 C 1.390680 -3.392352 3.802374 H 0.647718 -3.037853 3.113128 H 2.334578 -3.539945 3.315279 H 1.054524 -4.311104 4.263163 Methylamine-30water-NPT-pos-1_06821 FINAL SINGLE POINT ENERGY -95.743062786850 Magnitude (Debye) : 1.36270 N 1.651988 -2.414840 4.872953 H 1.813827 -1.464668 4.500636 H 0.793648 -2.400241 5.460553 C 1.384220 -3.388880 3.793291 H 0.624754 -3.042110 3.085522 H 2.334057 -3.542199 3.312078 H 1.067486 -4.292553 4.253754 Methylamine-30water-NPT-pos-1_06822 FINAL SINGLE POINT ENERGY -95.742294844827 Magnitude (Debye) : 1.30557 N 1.655837 -2.406371 4.865585 H 1.853430 -1.473743 4.499937 H 0.799056 -2.401899 5.447491 C 1.378072 -3.384566 3.784398 H 0.602756 -3.046559 3.059657 H 2.336530 -3.547200 3.303483 H 1.077908 -4.281314 4.246740 Methylamine-30water-NPT-pos-1_06823 FINAL SINGLE POINT ENERGY -95.741776322631 Magnitude (Debye) : 1.25415 N 1.658548 -2.398267 4.858070 H 1.892709 -1.487171 4.500907 H 0.811739 -2.398977 5.429889 C 1.372358 -3.379061 3.775288 H 0.585703 -3.052458 3.039503 H 2.339370 -3.553950 3.290160 H 1.084093 -4.280426 4.243855 Methylamine-30water-NPT-pos-1_06824 FINAL SINGLE POINT ENERGY -95.741344866602 Magnitude (Debye) : 1.21283 N 1.660311 -2.390972 4.850158 H 1.931618 -1.499645 4.501569 H 0.828153 -2.390506 5.410658 C 1.367212 -3.372422 3.765776 H 0.575825 -3.060252 3.027396 H 2.339519 -3.561289 3.273304 H 1.085902 -4.288601 4.244610 Methylamine-30water-NPT-pos-1_06825 FINAL SINGLE POINT ENERGY -95.740846669201 Magnitude (Debye) : 1.18290 N 1.661460 -2.384829 4.841494 H 1.970499 -1.506730 4.500164 H 0.842674 -2.375881 5.393956 C 1.362739 -3.365068 3.755940 H 0.573360 -3.069527 3.023809 H 2.334502 -3.568115 3.254201 H 1.084466 -4.300902 4.246630 Methylamine-30water-NPT-pos-1_06826 FINAL SINGLE POINT ENERGY -95.740681206468 Magnitude (Debye) : 1.16271 N 1.662386 -2.379946 4.831712 H 2.009185 -1.507141 4.496073 H 0.849901 -2.354761 5.383581 C 1.359047 -3.357581 3.746067 H 0.576553 -3.079088 3.027349 H 2.323096 -3.573539 3.233897 H 1.081358 -4.311323 4.246998 Methylamine-30water-NPT-pos-1_06827 FINAL SINGLE POINT ENERGY -95.740922812240 Magnitude (Debye) : 1.14781 N 1.663367 -2.376175 4.820627 H 2.046355 -1.503213 4.490025 H 0.848003 -2.327070 5.380680 C 1.356261 -3.350515 3.736573 H 0.581818 -3.087120 3.034962 H 2.305607 -3.576991 3.213017 H 1.077942 -4.315072 4.243471 Methylamine-30water-NPT-pos-1_06828 FINAL SINGLE POINT ENERGY -95.741103374391 Magnitude (Debye) : 1.13252 N 1.664440 -2.373222 4.808363 H 2.079841 -1.499170 4.483398 H 0.840248 -2.293278 5.382691 C 1.354507 -3.344292 3.727923 H 0.584407 -3.091518 3.042595 H 2.283824 -3.578256 3.191656 H 1.075089 -4.309675 4.235056 Methylamine-30water-NPT-pos-1_06829 FINAL SINGLE POINT ENERGY -95.741269311101 Magnitude (Debye) : 1.11257 N 1.665471 -2.370768 4.795293 H 2.107568 -1.498867 4.477325 H 0.832851 -2.254697 5.384782 C 1.353814 -3.339123 3.720489 H 0.579970 -3.090464 3.046617 H 2.260648 -3.577426 3.169393 H 1.073082 -4.295244 4.222123 Methylamine-30water-NPT-pos-1_06830 FINAL SINGLE POINT ENERGY -95.741854852607 Magnitude (Debye) : 1.08681 N 1.666313 -2.368549 4.781862 H 2.128397 -1.504409 4.472152 H 0.831555 -2.213371 5.382225 C 1.354002 -3.334943 3.714366 H 0.566650 -3.083102 3.045593 H 2.239351 -3.574752 3.145471 H 1.071576 -4.274380 4.206299 Methylamine-30water-NPT-pos-1_06831 FINAL SINGLE POINT ENERGY -95.742664056851 Magnitude (Debye) : 1.05810 N 1.666887 -2.366404 4.768440 H 2.142575 -1.515670 4.467297 H 0.839559 -2.171637 5.371919 C 1.354671 -3.331407 3.709274 H 0.546160 -3.069864 3.041007 H 2.222553 -3.570397 3.119248 H 1.069617 -4.251795 4.190195 Methylamine-30water-NPT-pos-1_06832 FINAL SINGLE POINT ENERGY -95.743114052307 Magnitude (Debye) : 1.03340 N 1.667201 -2.364294 4.755255 H 2.151845 -1.530391 4.461339 H 0.856858 -2.131595 5.352947 C 1.355349 -3.327992 3.704628 H 0.522772 -3.052197 3.036203 H 2.211308 -3.564243 3.090784 H 1.065879 -4.233286 4.176797 Methylamine-30water-NPT-pos-1_06833 FINAL SINGLE POINT ENERGY -95.742993937143 Magnitude (Debye) : 1.02190 N 1.667370 -2.362301 4.742373 H 2.159151 -1.544855 4.452309 H 0.880253 -2.094584 5.326655 C 1.355635 -3.324214 3.699756 H 0.501258 -3.031970 3.034613 H 2.204825 -3.555889 3.061196 H 1.059279 -4.223724 4.168377 Methylamine-30water-NPT-pos-1_06834 FINAL SINGLE POINT ENERGY -95.742483676479 Magnitude (Debye) : 1.03138 N 1.667646 -2.360570 4.729704 H 2.167764 -1.555356 4.438258 H 0.903839 -2.060770 5.296385 C 1.355239 -3.319854 3.694123 H 0.485332 -3.010989 3.038570 H 2.201007 -3.544876 3.032472 H 1.049784 -4.224695 4.165314 Methylamine-30water-NPT-pos-1_06835 FINAL SINGLE POINT ENERGY -95.741965810113 Magnitude (Debye) : 1.06459 N 1.668423 -2.359194 4.717066 H 2.179899 -1.560150 4.418046 H 0.920557 -2.029161 5.266406 C 1.353945 -3.315059 3.687468 H 0.476948 -2.990708 3.048891 H 2.197413 -3.530974 3.006868 H 1.038755 -4.233695 4.165768 Methylamine-30water-NPT-pos-1_06836 FINAL SINGLE POINT ENERGY -95.741791854614 Magnitude (Debye) : 1.11735 N 1.670110 -2.358081 4.704333 H 2.195663 -1.560574 4.391932 H 0.925230 -1.998557 5.239711 C 1.351606 -3.310220 3.679810 H 0.476100 -2.972068 3.064865 H 2.192107 -3.514368 2.986228 H 1.028439 -4.245708 4.166621 Methylamine-30water-NPT-pos-1_06837 FINAL SINGLE POINT ENERGY -95.741680264342 Magnitude (Debye) : 1.17974 N 1.672921 -2.356913 4.691597 H 2.213223 -1.560233 4.361501 H 0.917482 -1.969076 5.215960 C 1.348189 -3.305797 3.671379 H 0.480817 -2.955370 3.084389 H 2.184156 -3.495682 2.971490 H 1.021077 -4.255627 4.164809 Methylamine-30water-NPT-pos-1_06838 FINAL SINGLE POINT ENERGY -95.741097608356 Magnitude (Debye) : 1.24031 N 1.676788 -2.355249 4.679165 H 2.229970 -1.563038 4.329022 H 0.901621 -1.942620 5.191831 C 1.343795 -3.302179 3.662538 H 0.487368 -2.940200 3.104258 H 2.173783 -3.475896 2.962446 H 1.018259 -4.259865 4.158199 Methylamine-30water-NPT-pos-1_06839 FINAL SINGLE POINT ENERGY -95.740337791474 Magnitude (Debye) : 1.29078 N 1.681460 -2.352707 4.667395 H 2.243725 -1.571570 4.296712 H 0.883751 -1.921714 5.163354 C 1.338628 -3.299608 3.653694 H 0.490990 -2.925568 3.120791 H 2.162256 -3.456184 2.957731 H 1.020638 -4.256972 4.145912 Methylamine-30water-NPT-pos-1_06840 FINAL SINGLE POINT ENERGY -95.740218535997 Magnitude (Debye) : 1.32842 N 1.686623 -2.349106 4.656546 H 2.253506 -1.586353 4.266176 H 0.869026 -1.908093 5.127873 C 1.332907 -3.298111 3.645178 H 0.487457 -2.910448 3.130903 H 2.151512 -3.437705 2.955076 H 1.027860 -4.247756 4.128373 Methylamine-30water-NPT-pos-1_06841 FINAL SINGLE POINT ENERGY -95.740780949882 Magnitude (Debye) : 1.35540 N 1.691961 -2.344514 4.646715 H 2.259827 -1.605805 4.238073 H 0.860332 -1.901945 5.084751 C 1.326753 -3.297431 3.637104 H 0.475019 -2.894636 3.133271 H 2.143490 -3.421389 2.951873 H 1.038613 -4.235215 4.107230 Methylamine-30water-NPT-pos-1_06842 FINAL SINGLE POINT ENERGY -95.741034763048 Magnitude (Debye) : 1.37695 N 1.697194 -2.339230 4.637842 H 2.264571 -1.626684 4.212045 H 0.857854 -1.901713 5.035316 C 1.320165 -3.297023 3.629294 H 0.455325 -2.879274 3.128752 H 2.139306 -3.407768 2.945948 H 1.050843 -4.224142 4.085100 Methylamine-30water-NPT-pos-1_06843 FINAL SINGLE POINT ENERGY -95.740302321602 Magnitude (Debye) : 1.39958 N 1.702136 -2.333711 4.629739 H 2.270377 -1.645076 4.187025 H 0.859080 -1.904231 4.982453 C 1.313110 -3.296207 3.621349 H 0.432428 -2.866525 3.119702 H 2.138624 -3.396973 2.936239 H 1.062284 -4.219892 4.064893 Methylamine-30water-NPT-pos-1_06844 FINAL SINGLE POINT ENERGY -95.739152198419 Magnitude (Debye) : 1.42926 N 1.706765 -2.328441 4.622135 H 2.279451 -1.657899 4.162028 H 0.859514 -1.905292 4.929807 C 1.305623 -3.294450 3.612841 H 0.410862 -2.858697 3.108842 H 2.139655 -3.388866 2.922992 H 1.071281 -4.226055 4.048638 Methylamine-30water-NPT-pos-1_06845 FINAL SINGLE POINT ENERGY -95.738451431589 Magnitude (Debye) : 1.46920 N 1.711184 -2.323756 4.614732 H 2.292329 -1.664250 4.137112 H 0.854784 -1.900890 4.880562 C 1.297816 -3.291630 3.603513 H 0.394132 -2.857501 3.098426 H 2.139795 -3.383228 2.907381 H 1.077393 -4.242199 4.036465 Methylamine-30water-NPT-pos-1_06846 FINAL SINGLE POINT ENERGY -95.738138763973 Magnitude (Debye) : 1.51844 N 1.715446 -2.319725 4.607275 H 2.307546 -1.665556 4.113697 H 0.843689 -1.888845 4.836319 C 1.289870 -3.288073 3.593366 H 0.383991 -2.863661 3.089838 H 2.136515 -3.379870 2.890875 H 1.081269 -4.263832 4.026712 Methylamine-30water-NPT-pos-1_06847 FINAL SINGLE POINT ENERGY -95.737596460289 Magnitude (Debye) : 1.57209 N 1.719401 -2.316171 4.599589 H 2.322519 -1.664490 4.093934 H 0.829571 -1.869573 4.797105 C 1.282035 -3.284366 3.582607 H 0.380211 -2.876791 3.083446 H 2.128087 -3.378643 2.874665 H 1.083964 -4.284681 4.017059 Methylamine-30water-NPT-pos-1_06848 FINAL SINGLE POINT ENERGY -95.736816289342 Magnitude (Debye) : 1.62290 N 1.722725 -2.312800 4.591561 H 2.334862 -1.663641 4.079697 H 0.818410 -1.845331 4.762329 C 1.274624 -3.281118 3.571563 H 0.380599 -2.895424 3.078596 H 2.113971 -3.379397 2.859309 H 1.086364 -4.299206 4.005647 Methylamine-30water-NPT-pos-1_06849 FINAL SINGLE POINT ENERGY -95.736457357771 Magnitude (Debye) : 1.66355 N 1.725059 -2.309357 4.583104 H 2.343337 -1.664679 4.071876 H 0.815702 -1.818830 4.731579 C 1.267982 -3.278813 3.560607 H 0.381342 -2.917236 3.073790 H 2.094917 -3.381931 2.844595 H 1.088963 -4.304006 3.991626 Methylamine-30water-NPT-pos-1_06850 FINAL SINGLE POINT ENERGY -95.737111898665 Magnitude (Debye) : 1.68841 N 1.726112 -2.305705 4.574150 H 2.348259 -1.668051 4.070127 H 0.824486 -1.792266 4.704849 C 1.262410 -3.277704 3.550077 H 0.377984 -2.939558 3.067211 H 2.072791 -3.385958 2.829575 H 1.091863 -4.298285 3.975284 Methylamine-30water-NPT-pos-1_06851 FINAL SINGLE POINT ENERGY -95.738605013731 Magnitude (Debye) : 1.69432 N 1.725703 -2.301861 4.564645 H 2.351474 -1.673040 4.072952 H 0.844672 -1.766807 4.682421 C 1.258043 -3.277745 3.540180 H 0.367183 -2.960145 3.057632 H 2.050124 -3.391068 2.812814 H 1.094818 -4.283912 3.957999 Methylamine-30water-NPT-pos-1_06852 FINAL SINGLE POINT ENERGY -95.739972714760 Magnitude (Debye) : 1.68111 N 1.723798 -2.297987 4.554550 H 2.355937 -1.678192 4.078111 H 0.873077 -1.742309 4.664713 C 1.254768 -3.278566 3.530890 H 0.348444 -2.977823 3.045279 H 2.029398 -3.396720 2.792906 H 1.097295 -4.265218 3.942096 Methylamine-30water-NPT-pos-1_06853 FINAL SINGLE POINT ENERGY -95.740452482697 Magnitude (Debye) : 1.65217 N 1.720550 -2.294353 4.543840 H 2.364770 -1.682130 4.083375 H 0.904062 -1.717262 4.652144 C 1.252267 -3.279563 3.521946 H 0.324429 -2.992534 3.031926 H 2.012242 -3.402253 2.769157 H 1.098607 -4.248211 3.930463 Methylamine-30water-NPT-pos-1_06854 FINAL SINGLE POINT ENERGY -95.740538101697 Magnitude (Debye) : 1.61411 N 1.716286 -2.291230 4.532488 H 2.379953 -1.684573 4.087404 H 0.931203 -1.689402 4.644947 C 1.250157 -3.280125 3.512961 H 0.299594 -3.004847 3.020099 H 1.998936 -3.406958 2.742144 H 1.098212 -4.238662 3.925701 Methylamine-30water-NPT-pos-1_06855 FINAL SINGLE POINT ENERGY -95.741087428353 Magnitude (Debye) : 1.57465 N 1.711390 -2.288738 4.520474 H 2.401301 -1.686875 4.090216 H 0.950053 -1.657339 4.642869 C 1.248114 -3.279922 3.503614 H 0.278341 -3.015435 3.012102 H 1.988524 -3.410203 2.713742 H 1.096134 -4.239356 3.928911 Methylamine-30water-NPT-pos-1_06856 FINAL SINGLE POINT ENERGY -95.741752709726 Magnitude (Debye) : 1.53964 N 1.706144 -2.286733 4.507824 H 2.426511 -1.691564 4.092858 H 0.960322 -1.622368 4.644858 C 1.245910 -3.279048 3.493790 H 0.263783 -3.024773 3.009402 H 1.979426 -3.411567 2.686581 H 1.093177 -4.248494 3.938922 Methylamine-30water-NPT-pos-1_06857 FINAL SINGLE POINT ENERGY -95.741668846207 Magnitude (Debye) : 1.51059 N 1.700667 -2.284864 4.494631 H 2.452194 -1.701220 4.096604 H 0.965317 -1.588549 4.649070 C 1.243410 -3.277912 3.483602 H 0.257170 -3.033016 3.012392 H 1.970166 -3.410898 2.663236 H 1.090679 -4.260908 3.952738 Methylamine-30water-NPT-pos-1_06858 FINAL SINGLE POINT ENERGY -95.740983477356 Magnitude (Debye) : 1.48415 N 1.694992 -2.282748 4.481048 H 2.475165 -1.717497 4.102270 H 0.969392 -1.560836 4.653276 C 1.240587 -3.276996 3.473328 H 0.257719 -3.039967 3.020369 H 1.959895 -3.408304 2.645521 H 1.089985 -4.270796 3.966759 Methylamine-30water-NPT-pos-1_06859 FINAL SINGLE POINT ENERGY -95.740524936139 Magnitude (Debye) : 1.45393 N 1.689132 -2.280135 4.467251 H 2.493406 -1.740659 4.109927 H 0.975768 -1.543043 4.655415 C 1.237522 -3.276670 3.463334 H 0.262670 -3.045084 3.031648 H 1.948633 -3.404096 2.634072 H 1.092075 -4.273820 3.977852 Methylamine-30water-NPT-pos-1_06860 FINAL SINGLE POINT ENERGY -95.740728339934 Magnitude (Debye) : 1.41370 N 1.683105 -2.276993 4.453392 H 2.506590 -1.769547 4.118912 H 0.985586 -1.536670 4.654013 C 1.234375 -3.277115 3.454004 H 0.267749 -3.047572 3.043851 H 1.937264 -3.398708 2.628209 H 1.097398 -4.267946 3.983909 Methylamine-30water-NPT-pos-1_06861 FINAL SINGLE POINT ENERGY -95.741252636719 Magnitude (Debye) : 1.36034 N 1.676946 -2.273522 4.439586 H 2.516174 -1.801868 4.128025 H 0.997695 -1.540434 4.648471 C 1.231312 -3.278302 3.445666 H 0.268340 -3.046635 3.054477 H 1.927318 -3.392607 2.626098 H 1.105868 -4.253596 3.984084 Methylamine-30water-NPT-pos-1_06862 FINAL SINGLE POINT ENERGY -95.741368289274 Magnitude (Debye) : 1.29563 N 1.670751 -2.270139 4.425909 H 2.524895 -1.834768 4.135888 H 1.008791 -1.550268 4.639204 C 1.228393 -3.279998 3.438507 H 0.261355 -3.041906 3.061699 H 1.920530 -3.386200 2.625233 H 1.116901 -4.233588 3.978915 Methylamine-30water-NPT-pos-1_06863 FINAL SINGLE POINT ENERGY -95.740703307492 Magnitude (Debye) : 1.22589 N 1.664721 -2.267387 4.412410 H 2.535526 -1.865626 4.141428 H 1.014205 -1.560129 4.627505 C 1.225501 -3.281787 3.432490 H 0.246835 -3.033860 3.064949 H 1.918195 -3.379746 2.623227 H 1.129498 -4.212865 3.970299 Methylamine-30water-NPT-pos-1_06864 FINAL SINGLE POINT ENERGY -95.739769796946 Magnitude (Debye) : 1.15982 N 1.659146 -2.265738 4.399144 H 2.549230 -1.892750 4.144294 H 1.009951 -1.564306 4.614841 C 1.222391 -3.283149 3.427339 H 0.227948 -3.023879 3.064852 H 1.920531 -3.373322 2.618676 H 1.142441 -4.197631 3.961089 Methylamine-30water-NPT-pos-1_06865 FINAL SINGLE POINT ENERGY -95.739211589327 Magnitude (Debye) : 1.10581 N 1.654253 -2.265358 4.386232 H 2.564637 -1.915534 4.144910 H 0.995541 -1.560623 4.601762 C 1.218825 -3.283633 3.422646 H 0.209383 -3.013890 3.062627 H 1.926411 -3.366885 2.611621 H 1.154582 -4.193378 3.953960 Methylamine-30water-NPT-pos-1_06866 FINAL SINGLE POINT ENERGY -95.738802976044 Magnitude (Debye) : 1.07050 N 1.650076 -2.266030 4.373871 H 2.578488 -1.934029 4.144093 H 0.974951 -1.551626 4.587457 C 1.214676 -3.283082 3.418058 H 0.195455 -3.005834 3.059453 H 1.933672 -3.360397 2.603337 H 1.165127 -4.202252 3.949848 Methylamine-30water-NPT-pos-1_06867 FINAL SINGLE POINT ENERGY -95.738138671378 Magnitude (Debye) : 1.05769 N 1.646469 -2.267336 4.362285 H 2.587288 -1.948416 4.142560 H 0.954449 -1.542373 4.570459 C 1.209962 -3.281723 3.413406 H 0.188882 -3.001249 3.056101 H 1.939807 -3.353927 2.595619 H 1.173649 -4.221786 3.947237 Methylamine-30water-NPT-pos-1_06868 FINAL SINGLE POINT ENERGY -95.737472221087 Magnitude (Debye) : 1.06692 N 1.643203 -2.268883 4.351641 H 2.588809 -1.958697 4.140620 H 0.939601 -1.537403 4.549632 C 1.204842 -3.280052 3.408696 H 0.190268 -3.001004 3.052783 H 1.942681 -3.347670 2.590014 H 1.179917 -4.246299 3.943081 Methylamine-30water-NPT-pos-1_06869 FINAL SINGLE POINT ENERGY -95.737385485010 Magnitude (Debye) : 1.09310 N 1.640031 -2.270431 4.342016 H 2.582872 -1.964603 4.138085 H 0.933549 -1.539040 4.524658 C 1.199585 -3.278617 3.404016 H 0.198021 -3.005173 3.049106 H 1.941028 -3.341894 2.587289 H 1.183749 -4.269536 3.934413 Methylamine-30water-NPT-pos-1_06870 FINAL SINGLE POINT ENERGY -95.737896793256 Magnitude (Debye) : 1.12879 N 1.636741 -2.271932 4.333399 H 2.571430 -1.965639 4.134324 H 0.936416 -1.546858 4.496113 C 1.194526 -3.277869 3.399468 H 0.208608 -3.013037 3.044132 H 1.934687 -3.336880 2.587175 H 1.185004 -4.286596 3.919397 Methylamine-30water-NPT-pos-1_06871 FINAL SINGLE POINT ENERGY -95.738510327076 Magnitude (Debye) : 1.16768 N 1.633222 -2.273551 4.325738 H 2.557941 -1.961241 4.128408 H 0.945278 -1.557665 4.465329 C 1.190007 -3.278109 3.395141 H 0.217337 -3.023287 3.036602 H 1.924622 -3.332863 2.588374 H 1.183630 -4.294769 3.897679 Methylamine-30water-NPT-pos-1_06872 FINAL SINGLE POINT ENERGY -95.739044903994 Magnitude (Debye) : 1.20666 N 1.629544 -2.275619 4.318989 H 2.545990 -1.951105 4.119362 H 0.954802 -1.566109 4.434054 C 1.186264 -3.279475 3.391077 H 0.219893 -3.034459 3.025426 H 1.912699 -3.329997 2.588792 H 1.179691 -4.293806 3.870356 Methylamine-30water-NPT-pos-1_06873 FINAL SINGLE POINT ENERGY -95.739844437786 Magnitude (Debye) : 1.24537 N 1.625946 -2.278477 4.313156 H 2.537574 -1.935609 4.106496 H 0.959279 -1.566680 4.403844 C 1.183321 -3.281905 3.387210 H 0.214241 -3.045458 3.010333 H 1.901169 -3.328314 2.586061 H 1.173376 -4.285978 3.839834 Methylamine-30water-NPT-pos-1_06874 FINAL SINGLE POINT ENERGY -95.740739485268 Magnitude (Debye) : 1.28465 N 1.622669 -2.282221 4.308307 H 2.532108 -1.916098 4.089662 H 0.955906 -1.557070 4.375500 C 1.180960 -3.285124 3.383297 H 0.201644 -3.055843 2.992251 H 1.891918 -3.327706 2.578332 H 1.164972 -4.275906 3.809536 Methylamine-30water-NPT-pos-1_06875 FINAL SINGLE POINT ENERGY -95.740790660520 Magnitude (Debye) : 1.32603 N 1.619782 -2.286557 4.304528 H 2.526942 -1.894765 4.069288 H 0.946596 -1.540183 4.349129 C 1.178843 -3.288699 3.378922 H 0.185913 -3.065673 2.973053 H 1.885763 -3.327959 2.565071 H 1.154829 -4.269640 3.783268 Methylamine-30water-NPT-pos-1_06876 FINAL SINGLE POINT ENERGY -95.739997332944 Magnitude (Debye) : 1.37173 N 1.617183 -2.290943 4.301847 H 2.518904 -1.874184 4.046205 H 0.936159 -1.522364 4.324751 C 1.176671 -3.292218 3.373604 H 0.171582 -3.075146 2.954885 H 1.882212 -3.328845 2.547407 H 1.143360 -4.272464 3.764119 Methylamine-30water-NPT-pos-1_06877 FINAL SINGLE POINT ENERGY -95.739424731853 Magnitude (Debye) : 1.42397 N 1.614702 -2.294851 4.300188 H 2.505756 -1.856750 4.021398 H 0.929122 -1.509950 4.302694 C 1.174278 -3.295513 3.366972 H 0.162314 -3.084330 2.939541 H 1.879843 -3.330234 2.527781 H 1.131104 -4.286041 3.753280 Methylamine-30water-NPT-pos-1_06878 FINAL SINGLE POINT ENERGY -95.739628433884 Magnitude (Debye) : 1.48330 N 1.612176 -2.297944 4.299363 H 2.486973 -1.844213 3.995767 H 0.927864 -1.507029 4.283549 C 1.171624 -3.298762 3.358875 H 0.160046 -3.093056 2.928099 H 1.877023 -3.332134 2.509099 H 1.118805 -4.307246 3.749697 Methylamine-30water-NPT-pos-1_06879 FINAL SINGLE POINT ENERGY -95.740238014631 Magnitude (Debye) : 1.54701 N 1.609474 -2.300134 4.299104 H 2.463873 -1.837392 3.969929 H 0.932123 -1.514680 4.267979 C 1.168767 -3.302345 3.349393 H 0.164694 -3.100893 2.920773 H 1.872562 -3.334671 2.493858 H 1.107368 -4.329932 3.750856 Methylamine-30water-NPT-pos-1_06880 FINAL SINGLE POINT ENERGY -95.740532719561 Magnitude (Debye) : 1.60899 N 1.606533 -2.301606 4.299123 H 2.439276 -1.836094 3.944107 H 0.939093 -1.530892 4.256556 C 1.165843 -3.306647 3.338799 H 0.174192 -3.107181 2.916889 H 1.866123 -3.338025 2.483529 H 1.097674 -4.347827 3.753942 Methylamine-30water-NPT-pos-1_06881 FINAL SINGLE POINT ENERGY -95.740117459852 Magnitude (Debye) : 1.66159 N 1.603406 -2.302798 4.299173 H 2.416751 -1.839293 3.918200 H 0.943900 -1.550966 4.249655 C 1.163042 -3.311928 3.327523 H 0.184846 -3.111094 2.915010 H 1.858359 -3.342384 2.478258 H 1.090401 -4.356506 3.756640 Methylamine-30water-NPT-pos-1_06882 FINAL SINGLE POINT ENERGY -95.739571880829 Magnitude (Debye) : 1.69818 N 1.600266 -2.304281 4.299077 H 2.399424 -1.845597 3.892093 H 0.940927 -1.568925 4.247412 C 1.160563 -3.318290 3.316091 H 0.192265 -3.111813 2.913300 H 1.850834 -3.347901 2.476867 H 1.085907 -4.354157 3.757511 Methylamine-30water-NPT-pos-1_06883 FINAL SINGLE POINT ENERGY -95.739836536007 Magnitude (Debye) : 1.71514 N 1.597306 -2.306518 4.298704 H 2.388745 -1.853816 3.866157 H 0.926456 -1.580399 4.249829 C 1.158509 -3.325650 3.305028 H 0.192946 -3.108810 2.910152 H 1.845673 -3.354654 2.477172 H 1.084171 -4.341721 3.756160 Methylamine-30water-NPT-pos-1_06884 FINAL SINGLE POINT ENERGY -95.740443757892 Magnitude (Debye) : 1.71271 N 1.594580 -2.309631 4.297926 H 2.383937 -1.863300 3.841604 H 0.901284 -1.585376 4.256912 C 1.156803 -3.333704 3.294714 H 0.185956 -3.102200 2.904829 H 1.844923 -3.362608 2.476707 H 1.084767 -4.322819 3.753317 Methylamine-30water-NPT-pos-1_06885 FINAL SINGLE POINT ENERGY -95.739969157941 Magnitude (Debye) : 1.69484 N 1.591947 -2.313416 4.296597 H 2.382546 -1.873807 3.820347 H 0.870635 -1.587907 4.268563 C 1.155207 -3.341922 3.285278 H 0.173486 -3.092928 2.897664 H 1.849741 -3.371600 2.473704 H 1.086900 -4.303316 3.750779 Methylamine-30water-NPT-pos-1_06886 FINAL SINGLE POINT ENERGY -95.738303571432 Magnitude (Debye) : 1.66751 N 1.589176 -2.317567 4.294586 H 2.381664 -1.885115 3.804397 H 0.841355 -1.593153 4.284337 C 1.153452 -3.349646 3.276585 H 0.159771 -3.082590 2.889655 H 1.859777 -3.381373 2.467901 H 1.089555 -4.290013 3.750914 Methylamine-30water-NPT-pos-1_06887 FINAL SINGLE POINT ENERGY -95.736887010018 Magnitude (Debye) : 1.63656 N 1.586048 -2.321865 4.291791 H 2.379049 -1.896656 3.795189 H 0.819137 -1.604822 4.303357 C 1.151358 -3.356307 3.268377 H 0.149266 -3.073005 2.881851 H 1.873182 -3.391636 2.460621 H 1.091761 -4.288060 3.755462 Methylamine-30water-NPT-pos-1_06888 FINAL SINGLE POINT ENERGY -95.736701473521 Magnitude (Debye) : 1.60641 N 1.582411 -2.326257 4.288152 H 2.373754 -1.907345 3.793154 H 0.807109 -1.624180 4.324457 C 1.148888 -3.361671 3.260471 H 0.145207 -3.065769 2.874903 H 1.887265 -3.402120 2.454086 H 1.092847 -4.298265 3.764116 Methylamine-30water-NPT-pos-1_06889 FINAL SINGLE POINT ENERGY -95.737236238334 Magnitude (Debye) : 1.57918 N 1.578209 -2.330877 4.283645 H 2.366299 -1.915624 3.797622 H 0.805354 -1.649955 4.346479 C 1.146128 -3.365891 3.252890 H 0.148881 -3.061948 2.868875 H 1.899377 -3.412602 2.450484 H 1.092490 -4.316764 3.774223 Methylamine-30water-NPT-pos-1_06890 FINAL SINGLE POINT ENERGY -95.737441171028 Magnitude (Debye) : 1.55400 N 1.573517 -2.336038 4.278299 H 2.358428 -1.919702 3.807072 H 0.810833 -1.678553 4.368633 C 1.143273 -3.369364 3.245848 H 0.159419 -3.061901 2.863192 H 1.907631 -3.422905 2.451235 H 1.090576 -4.337388 3.782018 Methylamine-30water-NPT-pos-1_06891 FINAL SINGLE POINT ENERGY -95.737128643297 Magnitude (Debye) : 1.52737 N 1.568572 -2.342186 4.272180 H 2.352364 -1.917999 3.819679 H 0.817928 -1.704726 4.390791 C 1.140597 -3.372533 3.239667 H 0.173962 -3.065244 2.856691 H 1.911318 -3.432900 2.456619 H 1.087061 -4.354428 3.784187 Methylamine-30water-NPT-pos-1_06892 FINAL SINGLE POINT ENERGY -95.737290290438 Magnitude (Debye) : 1.49501 N 1.563714 -2.349740 4.265374 H 2.349653 -1.909716 3.834022 H 0.820443 -1.723311 4.413440 C 1.138401 -3.375771 3.234693 H 0.188296 -3.070976 2.847805 H 1.911044 -3.442510 2.465692 H 1.081902 -4.364183 3.778788 Methylamine-30water-NPT-pos-1_06893 FINAL SINGLE POINT ENERGY -95.738737966894 Magnitude (Debye) : 1.45427 N 1.559200 -2.358852 4.257992 H 2.350131 -1.895318 3.849576 H 0.815112 -1.732031 4.436976 C 1.136908 -3.379304 3.231209 H 0.198160 -3.077846 2.834984 H 1.908580 -3.451709 2.476460 H 1.075026 -4.365442 3.765531 Methylamine-30water-NPT-pos-1_06894 FINAL SINGLE POINT ENERGY -95.740616192230 Magnitude (Debye) : 1.40533 N 1.555050 -2.369261 4.250218 H 2.351774 -1.876607 3.866632 H 0.803812 -1.733159 4.460754 C 1.136156 -3.383143 3.229328 H 0.201023 -3.084895 2.817349 H 1.906394 -3.460491 2.486329 H 1.066300 -4.359539 3.745763 Methylamine-30water-NPT-pos-1_06895 FINAL SINGLE POINT ENERGY -95.741501292835 Magnitude (Debye) : 1.35127 N 1.551100 -2.380409 4.242325 H 2.351594 -1.856296 3.885716 H 0.791838 -1.732034 4.482983 C 1.135951 -3.387058 3.228889 H 0.197331 -3.091859 2.795235 H 1.906823 -3.468821 2.492887 H 1.055498 -4.350206 3.722285 Methylamine-30water-NPT-pos-1_06896 FINAL SINGLE POINT ENERGY -95.741201346108 Magnitude (Debye) : 1.29754 N 1.547160 -2.391680 4.234624 H 2.346927 -1.837273 3.906937 H 0.784378 -1.734157 4.501536 C 1.135974 -3.390623 3.229423 H 0.190196 -3.099075 2.770172 H 1.911127 -3.476574 2.494799 H 1.042290 -4.342944 3.698858 Methylamine-30water-NPT-pos-1_06897 FINAL SINGLE POINT ENERGY -95.740785929927 Magnitude (Debye) : 1.25107 N 1.543102 -2.402572 4.227397 H 2.336414 -1.821902 3.929631 H 0.784299 -1.743284 4.514819 C 1.135942 -3.393378 3.230244 H 0.183813 -3.107025 2.744309 H 1.918924 -3.483541 2.492353 H 1.026351 -4.343312 3.679141 Methylamine-30water-NPT-pos-1_06898 FINAL SINGLE POINT ENERGY -95.741075222479 Magnitude (Debye) : 1.21874 N 1.538876 -2.412780 4.220847 H 2.320456 -1.811523 3.952348 H 0.791476 -1.760766 4.522297 C 1.135705 -3.395085 3.230656 H 0.181830 -3.115915 2.719725 H 1.928427 -3.489510 2.487282 H 1.007665 -4.354200 3.665261 Methylamine-30water-NPT-pos-1_06899 FINAL SINGLE POINT ENERGY -95.741461336042 Magnitude (Debye) : 1.20465 N 1.534518 -2.422246 4.215093 H 2.301206 -1.806228 3.973087 H 0.802801 -1.785430 4.524769 C 1.135224 -3.395914 3.230145 H 0.186404 -3.125510 2.697964 H 1.937287 -3.494395 2.482009 H 0.986880 -4.373918 3.657020 Methylamine-30water-NPT-pos-1_06900 FINAL SINGLE POINT ENERGY -95.740857403533 Magnitude (Debye) : 1.20773 N 1.530162 -2.431168 4.210181 H 2.282113 -1.804954 3.989681 H 0.812582 -1.813766 4.524416 C 1.134535 -3.396392 3.228447 H 0.197883 -3.135141 2.679795 H 1.943505 -3.498318 2.478786 H 0.965351 -4.397085 3.652487 Methylamine-30water-NPT-pos-1_06901 FINAL SINGLE POINT ENERGY -95.739577531858 Magnitude (Debye) : 1.22161 N 1.526028 -2.439910 4.206117 H 2.266881 -1.805987 4.000268 H 0.813932 -1.840931 4.524292 C 1.133720 -3.397187 3.225516 H 0.214862 -3.143794 2.665107 H 1.946054 -3.501619 2.479076 H 0.944780 -4.417388 3.649308 Methylamine-30water-NPT-pos-1_06902 FINAL SINGLE POINT ENERGY -95.739069794277 Magnitude (Debye) : 1.23710 N 1.522304 -2.448766 4.202937 H 2.257977 -1.807877 4.003729 H 0.801847 -1.863144 4.526876 C 1.132894 -3.398898 3.221465 H 0.234462 -3.150212 2.652911 H 1.945161 -3.504819 2.483239 H 0.926731 -4.429863 3.645637 Methylamine-30water-NPT-pos-1_06903 FINAL SINGLE POINT ENERGY -95.739674865194 Magnitude (Debye) : 1.24575 N 1.518981 -2.457711 4.200785 H 2.255440 -1.810279 3.999964 H 0.776574 -1.880192 4.532384 C 1.132176 -3.401941 3.216510 H 0.252960 -3.153057 2.641542 H 1.942282 -3.508553 2.490484 H 0.912293 -4.431892 3.640466 Methylamine-30water-NPT-pos-1_06904 FINAL SINGLE POINT ENERGY -95.740414954535 Magnitude (Debye) : 1.24338 N 1.515842 -2.466408 4.199895 H 2.256870 -1.814051 3.989814 H 0.743770 -1.895211 4.538628 C 1.131636 -3.406488 3.210908 H 0.266843 -3.151181 2.629213 H 1.939812 -3.513484 2.499078 H 0.901881 -4.423406 3.633669 Methylamine-30water-NPT-pos-1_06905 FINAL SINGLE POINT ENERGY -95.740786896622 Magnitude (Debye) : 1.23227 N 1.512603 -2.474444 4.200464 H 2.258619 -1.820533 3.974712 H 0.711170 -1.912026 4.542585 C 1.131245 -3.412429 3.204854 H 0.274123 -3.143981 2.614820 H 1.940430 -3.520189 2.506866 H 0.895113 -4.406862 3.625965 Methylamine-30water-NPT-pos-1_06906 FINAL SINGLE POINT ENERGY -95.741029841290 Magnitude (Debye) : 1.21992 N 1.509049 -2.481546 4.202539 H 2.257240 -1.830620 3.956243 H 0.685257 -1.933006 4.541932 C 1.130897 -3.419355 3.198382 H 0.275188 -3.131712 2.598560 H 1.946156 -3.529008 2.512055 H 0.890763 -4.387042 3.618856 Methylamine-30water-NPT-pos-1_06907 FINAL SINGLE POINT ENERGY -95.741417882552 Magnitude (Debye) : 1.21533 N 1.505074 -2.487669 4.205976 H 2.250496 -1.844169 3.935811 H 0.669616 -1.958422 4.535723 C 1.130483 -3.426614 3.191321 H 0.272551 -3.115520 2.581867 H 1.957454 -3.539935 2.513965 H 0.886911 -4.370295 3.614356 Methylamine-30water-NPT-pos-1_06908 FINAL SINGLE POINT ENERGY -95.741985107532 Magnitude (Debye) : 1.22589 N 1.500704 -2.493005 4.210470 H 2.237801 -1.859842 3.914427 H 0.664367 -1.986548 4.524529 C 1.129976 -3.433515 3.183403 H 0.269696 -3.097190 2.566750 H 1.972936 -3.552628 2.513294 H 0.881479 -4.362610 3.614244 Methylamine-30water-NPT-pos-1_06909 FINAL SINGLE POINT ENERGY -95.742293157386 Magnitude (Debye) : 1.25587 N 1.496114 -2.497965 4.215619 H 2.220176 -1.875313 3.892633 H 0.666008 -2.013932 4.510333 C 1.129425 -3.439617 3.174460 H 0.269824 -3.078721 2.555024 H 1.989895 -3.566543 2.511726 H 0.873110 -4.366807 3.618877 Methylamine-30water-NPT-pos-1_06910 FINAL SINGLE POINT ENERGY -95.741799216963 Magnitude (Debye) : 1.30566 N 1.491636 -2.503109 4.221009 H 2.199737 -1.887796 3.870572 H 0.668008 -2.035992 4.496085 C 1.128893 -3.444913 3.164590 H 0.275027 -3.061924 2.547769 H 2.005305 -3.581098 2.511172 H 0.861792 -4.380937 3.626430 Methylamine-30water-NPT-pos-1_06911 FINAL SINGLE POINT ENERGY -95.740984801558 Magnitude (Debye) : 1.37113 N 1.487643 -2.508978 4.226287 H 2.178732 -1.894832 3.848290 H 0.663299 -2.048479 4.484583 C 1.128423 -3.449740 3.154163 H 0.285922 -3.048087 2.545069 H 2.016752 -3.595788 2.513095 H 0.848650 -4.399587 3.633473 Methylamine-30water-NPT-pos-1_06912 FINAL SINGLE POINT ENERGY -95.740672575782 Magnitude (Debye) : 1.44413 N 1.484302 -2.515850 4.231245 H 2.158442 -1.895140 3.826219 H 0.648696 -2.049797 4.476937 C 1.128056 -3.454557 3.143719 H 0.301577 -3.037724 2.545916 H 2.023018 -3.610240 2.518110 H 0.835188 -4.416708 3.636361 Methylamine-30water-NPT-pos-1_06913 FINAL SINGLE POINT ENERGY -95.740465049167 Magnitude (Debye) : 1.51505 N 1.481422 -2.523618 4.235805 H 2.138657 -1.889096 3.805551 H 0.627416 -2.042205 4.472076 C 1.127846 -3.459756 3.133855 H 0.319663 -3.030471 2.548300 H 2.024319 -3.624251 2.525871 H 0.822649 -4.427701 3.632354 Methylamine-30water-NPT-pos-1_06914 FINAL SINGLE POINT ENERGY -95.739809558064 Magnitude (Debye) : 1.57618 N 1.478608 -2.531889 4.239937 H 2.118116 -1.878541 3.788161 H 0.606543 -2.030436 4.467912 C 1.127849 -3.465583 3.125145 H 0.336964 -3.025192 2.549564 H 2.022255 -3.637803 2.535159 H 0.811683 -4.430270 3.620134 Methylamine-30water-NPT-pos-1_06915 FINAL SINGLE POINT ENERGY -95.739173997940 Magnitude (Debye) : 1.62367 N 1.475495 -2.540198 4.243562 H 2.095503 -1.866045 3.776060 H 0.592686 -2.019401 4.462770 C 1.128090 -3.472073 3.118045 H 0.350367 -3.020429 2.547104 H 2.019404 -3.651009 2.544187 H 0.802199 -4.424622 3.599938 Methylamine-30water-NPT-pos-1_06916 FINAL SINGLE POINT ENERGY -95.739189144423 Magnitude (Debye) : 1.65708 N 1.471859 -2.548155 4.246536 H 2.070299 -1.854053 3.770729 H 0.589512 -2.012809 4.456005 C 1.128528 -3.478994 3.112768 H 0.358150 -3.015137 2.539288 H 2.018546 -3.663976 2.551106 H 0.793284 -4.413453 3.573527 Methylamine-30water-NPT-pos-1_06917 FINAL SINGLE POINT ENERGY -95.739686134638 Magnitude (Debye) : 1.67774 N 1.467638 -2.555530 4.248684 H 2.043198 -1.844248 3.772643 H 0.597121 -2.012663 4.448030 C 1.129076 -3.485832 3.109214 H 0.360809 -3.009291 2.526107 H 2.021616 -3.676610 2.554671 H 0.783213 -4.401696 3.543965 Methylamine-30water-NPT-pos-1_06918 FINAL SINGLE POINT ENERGY -95.739980419900 Magnitude (Debye) : 1.68756 N 1.462927 -2.562304 4.249850 H 2.016135 -1.837222 3.781097 H 0.612117 -2.019104 4.440181 C 1.129683 -3.491908 3.107005 H 0.360764 -3.003894 2.509065 H 2.028878 -3.688510 2.554751 H 0.769774 -4.395445 3.514940 Methylamine-30water-NPT-pos-1_06919 FINAL SINGLE POINT ENERGY -95.739834047012 Magnitude (Debye) : 1.68883 N 1.457975 -2.568689 4.249934 H 1.991978 -1.832444 3.794352 H 0.628058 -2.030406 4.434505 C 1.130361 -3.496648 3.105670 H 0.361180 -3.000426 2.490449 H 2.038847 -3.699033 2.552403 H 0.751211 -4.399513 3.489469 Methylamine-30water-NPT-pos-1_06920 FINAL SINGLE POINT ENERGY -95.739670198379 Magnitude (Debye) : 1.68405 N 1.453122 -2.575062 4.248906 H 1.973850 -1.828627 3.810127 H 0.636920 -2.043556 4.433346 C 1.131129 -3.499867 3.104846 H 0.364788 -3.000178 2.472512 H 2.049005 -3.707526 2.549425 H 0.727500 -4.414537 3.468624 Methylamine-30water-NPT-pos-1_06921 FINAL SINGLE POINT ENERGY -95.740083945667 Magnitude (Debye) : 1.67513 N 1.448637 -2.581772 4.246809 H 1.964137 -1.824530 3.826369 H 0.632348 -2.055990 4.438509 C 1.131922 -3.501843 3.104359 H 0.373196 -3.003818 2.456921 H 2.056828 -3.713562 2.547719 H 0.700845 -4.436331 3.451497 Methylamine-30water-NPT-pos-1_06922 FINAL SINGLE POINT ENERGY -95.740975888114 Magnitude (Debye) : 1.66214 N 1.444515 -2.588890 4.243768 H 1.963539 -1.819899 3.841986 H 0.613432 -2.067738 4.450301 C 1.132615 -3.503114 3.104167 H 0.386659 -3.011195 2.444466 H 2.060618 -3.717071 2.548739 H 0.674777 -4.458254 3.436394 Methylamine-30water-NPT-pos-1_06923 FINAL SINGLE POINT ENERGY -95.741488596531 Magnitude (Debye) : 1.64266 N 1.440458 -2.596161 4.239987 H 1.970745 -1.815921 3.857041 H 0.585346 -2.081599 4.467241 C 1.133081 -3.504233 3.104290 H 0.404127 -3.021320 2.434948 H 2.059965 -3.718391 2.553180 H 0.652782 -4.474179 3.421995 Methylamine-30water-NPT-pos-1_06924 FINAL SINGLE POINT ENERGY -95.741362462458 Magnitude (Debye) : 1.61260 N 1.436076 -2.603176 4.235718 H 1.982972 -1.814748 3.872313 H 0.556091 -2.101027 4.486771 C 1.133238 -3.505624 3.104779 H 0.423478 -3.032491 2.427229 H 2.055867 -3.718237 2.560882 H 0.637368 -4.480156 3.407827 Methylamine-30water-NPT-pos-1_06925 FINAL SINGLE POINT ENERGY -95.741251536137 Magnitude (Debye) : 1.56807 N 1.431078 -2.609580 4.231219 H 1.996947 -1.818481 3.888592 H 0.532854 -2.128139 4.506262 C 1.133059 -3.507512 3.105691 H 0.441998 -3.042585 2.419519 H 2.050522 -3.717593 2.570919 H 0.629664 -4.474915 3.394259 Methylamine-30water-NPT-pos-1_06926 FINAL SINGLE POINT ENERGY -95.741792831099 Magnitude (Debye) : 1.50691 N 1.425347 -2.615195 4.226725 H 2.009820 -1.828256 3.906178 H 0.520069 -2.163035 4.523725 C 1.132565 -3.509895 3.107038 H 0.457167 -3.049593 2.410011 H 2.046768 -3.717526 2.581902 H 0.629264 -4.459929 3.382377 Methylamine-30water-NPT-pos-1_06927 FINAL SINGLE POINT ENERGY -95.742693303268 Magnitude (Debye) : 1.42964 N 1.418945 -2.620062 4.222432 H 2.019768 -1.843744 3.924724 H 0.518744 -2.203940 4.538247 C 1.131834 -3.512518 3.108709 H 0.467541 -3.052252 2.397726 H 2.047171 -3.718920 2.592476 H 0.634170 -4.439345 3.373842 Methylamine-30water-NPT-pos-1_06928 FINAL SINGLE POINT ENERGY -95.742932520732 Magnitude (Debye) : 1.34023 N 1.412109 -2.624439 4.218478 H 2.026289 -1.863081 3.943346 H 0.526243 -2.247535 4.550316 C 1.131036 -3.514910 3.110419 H 0.473254 -3.050504 2.383118 H 2.053030 -3.722243 2.601861 H 0.640983 -4.419527 3.370664 Methylamine-30water-NPT-pos-1_06929 FINAL SINGLE POINT ENERGY -95.742103923650 Magnitude (Debye) : 1.24659 N 1.405241 -2.628754 4.214917 H 2.030155 -1.883197 3.960880 H 0.536541 -2.289466 4.561955 C 1.130424 -3.516530 3.111748 H 0.475784 -3.045459 2.367974 H 2.063804 -3.727461 2.610136 H 0.645782 -4.407418 3.374689 Methylamine-30water-NPT-pos-1_06930 FINAL SINGLE POINT ENERGY -95.741272077326 Magnitude (Debye) : 1.15963 N 1.398810 -2.633477 4.211720 H 2.032911 -1.900598 3.976238 H 0.541935 -2.325371 4.576225 C 1.130226 -3.517034 3.112272 H 0.477179 -3.038949 2.354704 H 2.077363 -3.734152 2.618082 H 0.645873 -4.407430 3.386715 Methylamine-30water-NPT-pos-1_06931 FINAL SINGLE POINT ENERGY -95.741410393821 Magnitude (Debye) : 1.09018 N 1.393136 -2.638920 4.208862 H 2.035895 -1.912483 3.988766 H 0.537113 -2.352480 4.595508 C 1.130504 -3.516510 3.111719 H 0.479269 -3.032944 2.345490 H 2.090838 -3.741738 2.626718 H 0.641348 -4.418739 3.405694 Methylamine-30water-NPT-pos-1_06932 FINAL SINGLE POINT ENERGY -95.741682334541 Magnitude (Debye) : 1.04460 N 1.388183 -2.645087 4.206451 H 2.039213 -1.917764 3.998450 H 0.523085 -2.370673 4.619447 C 1.131133 -3.515443 3.110046 H 0.483166 -3.029059 2.341644 H 2.101591 -3.749690 2.636831 H 0.634814 -4.435866 3.428826 Methylamine-30water-NPT-pos-1_06933 FINAL SINGLE POINT ENERGY -95.740957242225 Magnitude (Debye) : 1.02203 N 1.383650 -2.651701 4.204746 H 2.041404 -1.917333 4.005827 H 0.506358 -2.381786 4.644801 C 1.131906 -3.514461 3.107406 H 0.489053 -3.028228 2.343271 H 2.107902 -3.757646 2.648666 H 0.629652 -4.451887 3.452542 Methylamine-30water-NPT-pos-1_06934 FINAL SINGLE POINT ENERGY -95.739666054416 Magnitude (Debye) : 1.01597 N 1.379240 -2.658356 4.204047 H 2.040071 -1.913396 4.011645 H 0.494422 -2.388104 4.667345 C 1.132634 -3.514109 3.104086 H 0.496163 -3.030527 2.349184 H 2.109311 -3.765459 2.661824 H 0.628508 -4.461213 3.473522 Methylamine-30water-NPT-pos-1_06935 FINAL SINGLE POINT ENERGY -95.739082878871 Magnitude (Debye) : 1.01903 N 1.374828 -2.664667 4.204571 H 2.032996 -1.908362 4.016509 H 0.492264 -2.391427 4.683730 C 1.133192 -3.514755 3.100445 H 0.502922 -3.035176 2.357084 H 2.106660 -3.773189 2.675313 H 0.632668 -4.460744 3.489278 Methylamine-30water-NPT-pos-1_06936 FINAL SINGLE POINT ENERGY -95.739808707881 Magnitude (Debye) : 1.02677 N 1.370478 -2.670369 4.206409 H 2.019042 -1.903919 4.020690 H 0.501139 -2.392818 4.692427 C 1.133516 -3.516561 3.096866 H 0.507332 -3.040782 2.364061 H 2.101872 -3.781045 2.687727 H 0.641964 -4.450092 3.498436 Methylamine-30water-NPT-pos-1_06937 FINAL SINGLE POINT ENERGY -95.741143009408 Magnitude (Debye) : 1.03859 N 1.366415 -2.675370 4.209506 H 1.998598 -1.900538 4.024082 H 0.518444 -2.392566 4.694075 C 1.133603 -3.519473 3.093673 H 0.507656 -3.045855 2.367470 H 2.097416 -3.789252 2.697550 H 0.654818 -4.431573 3.500905 Methylamine-30water-NPT-pos-1_06938 FINAL SINGLE POINT ENERGY -95.741707271021 Magnitude (Debye) : 1.05638 N 1.362996 -2.679773 4.213667 H 1.973541 -1.897412 4.026235 H 0.538104 -2.390164 4.691440 C 1.133509 -3.523191 3.091032 H 0.503225 -3.049463 2.365916 H 2.095497 -3.797852 2.703518 H 0.668325 -4.410114 3.497985 Methylamine-30water-NPT-pos-1_06939 FINAL SINGLE POINT ENERGY -95.741178830287 Magnitude (Debye) : 1.08243 N 1.360623 -2.683827 4.218587 H 1.946750 -1.892797 4.026459 H 0.552071 -2.384545 4.688616 C 1.133357 -3.527184 3.088880 H 0.494891 -3.051648 2.359809 H 2.097208 -3.806509 2.704973 H 0.678615 -4.392648 3.492197 Methylamine-30water-NPT-pos-1_06940 FINAL SINGLE POINT ENERGY -95.741057563502 Magnitude (Debye) : 1.11808 N 1.359555 -2.687781 4.223967 H 1.921162 -1.884855 4.024052 H 0.553794 -2.375001 4.688939 C 1.133308 -3.530843 3.086982 H 0.484744 -3.053302 2.351082 H 2.102077 -3.814476 2.702023 H 0.681916 -4.386157 3.486411 Methylamine-30water-NPT-pos-1_06941 FINAL SINGLE POINT ENERGY -95.742245783030 Magnitude (Debye) : 1.16348 N 1.359698 -2.691695 4.229660 H 1.898672 -1.872802 4.018618 H 0.542189 -2.362511 4.692617 C 1.133453 -3.533774 3.085120 H 0.475296 -3.055658 2.342310 H 2.108305 -3.820774 2.695476 H 0.676359 -4.394306 3.482241 Methylamine-30water-NPT-pos-1_06942 FINAL SINGLE POINT ENERGY -95.743446483778 Magnitude (Debye) : 1.21788 N 1.360624 -2.695360 4.235665 H 1.879539 -1.857725 4.010326 H 0.522027 -2.349957 4.696607 C 1.133722 -3.536016 3.083262 H 0.468653 -3.059745 2.335818 H 2.113515 -3.824503 2.686545 H 0.663245 -4.415091 3.478935 Methylamine-30water-NPT-pos-1_06943 FINAL SINGLE POINT ENERGY -95.743429391786 Magnitude (Debye) : 1.27940 N 1.361803 -2.698401 4.241983 H 1.862711 -1.842335 3.999903 H 0.500373 -2.340800 4.696872 C 1.133908 -3.537958 3.081567 H 0.466013 -3.066014 2.333097 H 2.115600 -3.825087 2.676508 H 0.646371 -4.442109 3.474057 Methylamine-30water-NPT-pos-1_06944 FINAL SINGLE POINT ENERGY -95.742767534134 Magnitude (Debye) : 1.34472 N 1.362799 -2.700446 4.248502 H 1.846743 -1.829832 3.988367 H 0.483079 -2.337693 4.690473 C 1.133782 -3.540070 3.080279 H 0.467478 -3.074158 2.334545 H 2.113348 -3.822384 2.666409 H 0.630159 -4.467979 3.465128 Methylamine-30water-NPT-pos-1_06945 FINAL SINGLE POINT ENERGY -95.742706071013 Magnitude (Debye) : 1.40935 N 1.363334 -2.701263 4.254984 H 1.830611 -1.822688 3.976701 H 0.473216 -2.341870 4.676378 C 1.133187 -3.542715 3.079644 H 0.472077 -3.083099 2.339461 H 2.106749 -3.816688 2.656893 H 0.618210 -4.486902 3.450718 Methylamine-30water-NPT-pos-1_06946 FINAL SINGLE POINT ENERGY -95.743616630516 Magnitude (Debye) : 1.46862 N 1.363296 -2.700832 4.261123 H 1.814156 -1.821878 3.965618 H 0.470690 -2.353077 4.655512 C 1.132067 -3.546096 3.079886 H 0.477989 -3.091132 2.346268 H 2.097008 -3.808659 2.648143 H 0.612710 -4.495669 3.430741 Methylamine-30water-NPT-pos-1_06947 FINAL SINGLE POINT ENERGY -95.744706246720 Magnitude (Debye) : 1.51869 N 1.362737 -2.699364 4.266595 H 1.798142 -1.826626 3.955440 H 0.472269 -2.369664 4.630509 C 1.130470 -3.550238 3.081176 H 0.483029 -3.096271 2.353017 H 2.086250 -3.799175 2.639938 H 0.614256 -4.493907 3.406387 Methylamine-30water-NPT-pos-1_06948 FINAL SINGLE POINT ENERGY -95.744919171143 Magnitude (Debye) : 1.55689 N 1.361843 -2.697265 4.271105 H 1.784063 -1.834576 3.946067 H 0.472193 -2.388915 4.605123 C 1.128537 -3.554961 3.083567 H 0.485364 -3.096777 2.358131 H 2.076923 -3.789108 2.631830 H 0.621788 -4.484150 3.379943 Methylamine-30water-NPT-pos-1_06949 FINAL SINGLE POINT ENERGY -95.744061175897 Magnitude (Debye) : 1.58170 N 1.360818 -2.695021 4.274438 H 1.773661 -1.842445 3.937100 H 0.464231 -2.407876 4.583050 C 1.126502 -3.559833 3.086925 H 0.484236 -3.091735 2.361154 H 2.071003 -3.779093 2.623432 H 0.632609 -4.471761 3.354512 Methylamine-30water-NPT-pos-1_06950 FINAL SINGLE POINT ENERGY -95.742843628610 Magnitude (Debye) : 1.59323 N 1.359677 -2.693018 4.276509 H 1.768224 -1.847186 3.928180 H 0.445331 -2.424556 4.566440 C 1.124674 -3.564206 3.090907 H 0.480226 -3.081405 2.363018 H 2.069301 -3.769387 2.614722 H 0.642852 -4.464063 3.333460 Methylamine-30water-NPT-pos-1_06951 FINAL SINGLE POINT ENERGY -95.741981769556 Magnitude (Debye) : 1.59382 N 1.358116 -2.691402 4.277362 H 1.767909 -1.847284 3.919423 H 0.418150 -2.438503 4.555221 C 1.123361 -3.567414 3.095071 H 0.474886 -3.067143 2.365635 H 2.071239 -3.759929 2.606198 H 0.648927 -4.467718 3.319436 Methylamine-30water-NPT-pos-1_06952 FINAL SINGLE POINT ENERGY -95.741427496586 Magnitude (Debye) : 1.58762 N 1.355659 -2.690090 4.277096 H 1.771504 -1.843383 3.911642 H 0.389529 -2.450166 4.547884 C 1.122718 -3.569109 3.099020 H 0.469999 -3.050987 2.371079 H 2.075205 -3.750552 2.598765 H 0.649608 -4.484835 3.313379 Methylamine-30water-NPT-pos-1_06953 FINAL SINGLE POINT ENERGY -95.740578605176 Magnitude (Debye) : 1.57895 N 1.351901 -2.688879 4.275800 H 1.776838 -1.837770 3.906087 H 0.366712 -2.459943 4.542724 C 1.122669 -3.569430 3.102510 H 0.466925 -3.035119 2.380821 H 2.079229 -3.741174 2.593440 H 0.646850 -4.511271 3.314361 Methylamine-30water-NPT-pos-1_06954 FINAL SINGLE POINT ENERGY -95.739396001781 Magnitude (Debye) : 1.57032 N 1.346662 -2.687563 4.273545 H 1.781541 -1.833132 3.903901 H 0.354603 -2.467752 4.538555 C 1.123000 -3.568823 3.105434 H 0.466212 -3.021391 2.395248 H 2.081664 -3.731881 2.591014 H 0.644356 -4.539159 3.320434 Methylamine-30water-NPT-pos-1_06955 FINAL SINGLE POINT ENERGY -95.738573332483 Magnitude (Debye) : 1.56156 N 1.340006 -2.686017 4.270412 H 1.783745 -1.831443 3.905661 H 0.354711 -2.473033 4.534955 C 1.123499 -3.567773 3.107799 H 0.467483 -3.011015 2.413514 H 2.081647 -3.722913 2.591812 H 0.645585 -4.560802 3.329591 Methylamine-30water-NPT-pos-1_06956 FINAL SINGLE POINT ENERGY -95.738495718045 Magnitude (Debye) : 1.55021 N 1.332225 -2.684238 4.266506 H 1.782533 -1.833325 3.911181 H 0.364905 -2.474864 4.532340 C 1.124026 -3.566648 3.109698 H 0.469499 -3.004436 2.433649 H 2.079304 -3.714618 2.595598 H 0.652679 -4.570959 3.340279 Methylamine-30water-NPT-pos-1_06957 FINAL SINGLE POINT ENERGY -95.738783209475 Magnitude (Debye) : 1.53295 N 1.323801 -2.682358 4.261968 H 1.778130 -1.837877 3.919541 H 0.379650 -2.472078 4.531974 C 1.124526 -3.565667 3.111288 H 0.470420 -3.001405 2.452916 H 2.075688 -3.707361 2.601598 H 0.666224 -4.567553 3.351579 Methylamine-30water-NPT-pos-1_06958 FINAL SINGLE POINT ENERGY -95.739034253484 Magnitude (Debye) : 1.50746 N 1.315313 -2.680605 4.256965 H 1.771825 -1.842886 3.929277 H 0.391335 -2.463480 4.535672 C 1.125008 -3.564863 3.112738 H 0.468290 -3.001292 2.468399 H 2.072474 -3.701429 2.608657 H 0.685299 -4.551781 3.363274 Methylamine-30water-NPT-pos-1_06959 FINAL SINGLE POINT ENERGY -95.739300402895 Magnitude (Debye) : 1.47360 N 1.307224 -2.679206 4.251717 H 1.765535 -1.845509 3.938753 H 0.393565 -2.448411 4.544888 C 1.125531 -3.564044 3.114138 H 0.461707 -3.003585 2.477740 H 2.071418 -3.696915 2.615521 H 0.707571 -4.528087 3.375895 Methylamine-30water-NPT-pos-1_06960 FINAL SINGLE POINT ENERGY -95.739454161724 Magnitude (Debye) : 1.43371 N 1.299653 -2.678234 4.246527 H 1.760983 -1.843453 3.946666 H 0.385123 -2.427568 4.559398 C 1.126183 -3.562766 3.115430 H 0.450419 -3.008376 2.479772 H 2.073703 -3.693655 2.621180 H 0.729597 -4.503733 3.390700 Methylamine-30water-NPT-pos-1_06961 FINAL SINGLE POINT ENERGY -95.739326517151 Magnitude (Debye) : 1.39218 N 1.292373 -2.677502 4.241763 H 1.758859 -1.836216 3.952494 H 0.370620 -2.403264 4.576832 C 1.127048 -3.560464 3.116397 H 0.435503 -3.016494 2.474751 H 2.079441 -3.691243 2.625148 H 0.747706 -4.486987 3.409284 Methylamine-30water-NPT-pos-1_06962 FINAL SINGLE POINT ENERGY -95.739392013486 Magnitude (Debye) : 1.35457 N 1.285075 -2.676582 4.237767 H 1.758541 -1.825503 3.956550 H 0.357017 -2.378681 4.593699 C 1.128118 -3.556759 3.116762 H 0.418993 -3.029192 2.464087 H 2.087574 -3.689152 2.627549 H 0.759604 -4.483387 3.432525 Methylamine-30water-NPT-pos-1_06963 FINAL SINGLE POINT ENERGY -95.739847009815 Magnitude (Debye) : 1.32642 N 1.277581 -2.674949 4.234769 H 1.758574 -1.814398 3.959609 H 0.349904 -2.356811 4.606802 C 1.129224 -3.551763 3.116352 H 0.403213 -3.047601 2.449798 H 2.096243 -3.686876 2.628966 H 0.765655 -4.492363 3.459368 Methylamine-30water-NPT-pos-1_06964 FINAL SINGLE POINT ENERGY -95.740364722462 Magnitude (Debye) : 1.31106 N 1.269898 -2.672140 4.232859 H 1.757499 -1.805947 3.962408 H 0.351798 -2.339774 4.614114 C 1.130081 -3.546046 3.115171 H 0.390165 -3.072254 2.433954 H 2.103419 -3.684026 2.630154 H 0.768427 -4.507897 3.486786 Methylamine-30water-NPT-pos-1_06965 FINAL SINGLE POINT ENERGY -95.740888395527 Magnitude (Debye) : 1.30738 N 1.262199 -2.667878 4.232003 H 1.754486 -1.802025 3.965328 H 0.361830 -2.328477 4.615139 C 1.130416 -3.540347 3.113367 H 0.381122 -3.102857 2.418256 H 2.107517 -3.680373 2.631752 H 0.771047 -4.522396 3.511052 Methylamine-30water-NPT-pos-1_06966 FINAL SINGLE POINT ENERGY -95.741478329469 Magnitude (Debye) : 1.31000 N 1.254791 -2.662134 4.232060 H 1.749651 -1.802789 3.968269 H 0.375894 -2.322458 4.611019 C 1.130054 -3.535319 3.111177 H 0.376424 -3.138268 2.403775 H 2.107819 -3.675840 2.634083 H 0.775960 -4.529888 3.529059 Methylamine-30water-NPT-pos-1_06967 FINAL SINGLE POINT ENERGY -95.742039465990 Magnitude (Debye) : 1.31233 N 1.248075 -2.655128 4.232798 H 1.744045 -1.806653 3.970688 H 0.387277 -2.319945 4.604334 C 1.128939 -3.531419 3.108883 H 0.375455 -3.176649 2.390837 H 2.104651 -3.670477 2.637060 H 0.784509 -4.527267 3.538982 Methylamine-30water-NPT-pos-1_06968 FINAL SINGLE POINT ENERGY -95.742767731875 Magnitude (Debye) : 1.31014 N 1.242428 -2.647254 4.233953 H 1.739351 -1.810719 3.971741 H 0.388607 -2.318491 4.598203 C 1.127120 -3.528875 3.106777 H 0.376799 -3.215716 2.379075 H 2.099288 -3.664418 2.640211 H 0.796923 -4.514489 3.540504 Methylamine-30water-NPT-pos-1_06969 FINAL SINGLE POINT ENERGY -95.743782995455 Magnitude (Debye) : 1.30296 N 1.237989 -2.638899 4.235323 H 1.737218 -1.811736 3.970570 H 0.375590 -2.316366 4.594533 C 1.124735 -3.527655 3.105100 H 0.378626 -3.253060 2.367694 H 2.093612 -3.657789 2.642809 H 0.812386 -4.494527 3.534889 Methylamine-30water-NPT-pos-1_06970 FINAL SINGLE POINT ENERGY -95.744219002418 Magnitude (Debye) : 1.29347 N 1.234504 -2.630262 4.236840 H 1.738361 -1.807448 3.966700 H 0.350084 -2.313676 4.592637 C 1.121986 -3.527449 3.103961 H 0.379250 -3.286477 2.355933 H 2.089528 -3.650624 2.644102 H 0.829156 -4.473185 3.524947 Methylamine-30water-NPT-pos-1_06971 FINAL SINGLE POINT ENERGY -95.743364086810 Magnitude (Debye) : 1.28571 N 1.231453 -2.621311 4.238508 H 1.741944 -1.797676 3.960337 H 0.318999 -2.311877 4.589840 C 1.119122 -3.527708 3.103290 H 0.377685 -3.314236 2.343603 H 2.088299 -3.642805 2.643589 H 0.844920 -4.458208 3.514623 Methylamine-30water-NPT-pos-1_06972 FINAL SINGLE POINT ENERGY -95.742192651221 Magnitude (Debye) : 1.28383 N 1.228331 -2.611893 4.240295 H 1.745751 -1.784284 3.952328 H 0.290298 -2.312369 4.583283 C 1.116385 -3.527846 3.102891 H 0.373913 -3.335225 2.331417 H 2.090084 -3.634101 2.641223 H 0.857639 -4.456685 3.507735 Methylamine-30water-NPT-pos-1_06973 FINAL SINGLE POINT ENERGY -95.742016219024 Magnitude (Debye) : 1.29141 N 1.224815 -2.601867 4.242078 H 1.747064 -1.770107 3.943778 H 0.269874 -2.315644 4.571203 C 1.113929 -3.527549 3.102592 H 0.368730 -3.348964 2.320907 H 2.093892 -3.624279 2.637443 H 0.866643 -4.471115 3.506111 Methylamine-30water-NPT-pos-1_06974 FINAL SINGLE POINT ENERGY -95.742605411748 Magnitude (Debye) : 1.31070 N 1.220788 -2.591208 4.243666 H 1.743652 -1.757663 3.935630 H 0.260285 -2.321163 4.553328 C 1.111801 -3.526963 3.102371 H 0.363307 -3.355502 2.313981 H 2.097996 -3.613231 2.633021 H 0.872971 -4.497453 3.508695 Methylamine-30water-NPT-pos-1_06975 FINAL SINGLE POINT ENERGY -95.742947637430 Magnitude (Debye) : 1.34129 N 1.216319 -2.580052 4.244853 H 1.734423 -1.748293 3.928379 H 0.260466 -2.327519 4.530816 C 1.109995 -3.526527 3.102342 H 0.358694 -3.355253 2.312337 H 2.100556 -3.601028 2.628791 H 0.878523 -4.527482 3.512635 Methylamine-30water-NPT-pos-1_06976 FINAL SINGLE POINT ENERGY -95.742595459343 Magnitude (Debye) : 1.37981 N 1.211642 -2.568704 4.245454 H 1.719666 -1.741812 3.921947 H 0.265858 -2.332682 4.505987 C 1.108521 -3.526692 3.102678 H 0.355450 -3.348839 2.316974 H 2.100195 -3.587907 2.625384 H 0.884990 -4.552837 3.515027 Methylamine-30water-NPT-pos-1_06977 FINAL SINGLE POINT ENERGY -95.741959124135 Magnitude (Debye) : 1.42145 N 1.207100 -2.557597 4.245341 H 1.700966 -1.736562 3.915670 H 0.269379 -2.334386 4.481765 C 1.107432 -3.527736 3.103559 H 0.353463 -3.336970 2.327932 H 2.096382 -3.574209 2.623052 H 0.893336 -4.567521 3.513945 Methylamine-30water-NPT-pos-1_06978 FINAL SINGLE POINT ENERGY -95.741990797787 Magnitude (Debye) : 1.46209 N 1.202978 -2.547202 4.244488 H 1.680723 -1.729922 3.908428 H 0.264218 -2.330847 4.460673 C 1.106798 -3.529705 3.105157 H 0.351957 -3.320383 2.344288 H 2.089558 -3.560308 2.621583 H 0.903733 -4.568745 3.508745 Methylamine-30water-NPT-pos-1_06979 FINAL SINGLE POINT ENERGY -95.742846322421 Magnitude (Debye) : 1.49915 N 1.199273 -2.537872 4.242981 H 1.661277 -1.719373 3.899018 H 0.247909 -2.321594 4.443777 C 1.106686 -3.532390 3.107592 H 0.349732 -3.299827 2.364414 H 2.081016 -3.546529 2.620341 H 0.915632 -4.557102 3.500074 Methylamine-30water-NPT-pos-1_06980 FINAL SINGLE POINT ENERGY -95.743197586581 Magnitude (Debye) : 1.53122 N 1.195641 -2.529719 4.240976 H 1.643921 -1.703906 3.886725 H 0.224109 -2.307706 4.430492 C 1.107135 -3.535304 3.110883 H 0.345593 -3.276121 2.386443 H 2.072535 -3.533087 2.618422 H 0.927843 -4.536642 3.489855 Methylamine-30water-NPT-pos-1_06981 FINAL SINGLE POINT ENERGY -95.741862904581 Magnitude (Debye) : 1.55746 N 1.191615 -2.522585 4.238615 H 1.628456 -1.684885 3.871744 H 0.199991 -2.291176 4.419409 C 1.108152 -3.537690 3.114894 H 0.338871 -3.250299 2.408808 H 2.065805 -3.520080 2.614929 H 0.938672 -4.514644 3.481125 Methylamine-30water-NPT-pos-1_06982 FINAL SINGLE POINT ENERGY -95.739648539163 Magnitude (Debye) : 1.57782 N 1.186855 -2.516136 4.235961 H 1.613644 -1.665561 3.855091 H 0.182271 -2.274070 4.409219 C 1.109712 -3.538639 3.119340 H 0.329755 -3.223752 2.430567 H 2.061838 -3.507552 2.609301 H 0.946287 -4.499995 3.477366 Methylamine-30water-NPT-pos-1_06983 FINAL SINGLE POINT ENERGY -95.738539161562 Magnitude (Debye) : 1.59350 N 1.181244 -2.510002 4.233011 H 1.598141 -1.649654 3.838113 H 0.174903 -2.258037 4.399176 C 1.111732 -3.537414 3.123902 H 0.319251 -3.198262 2.451395 H 2.060591 -3.495601 2.601568 H 0.949435 -4.499189 3.480962 Methylamine-30water-NPT-pos-1_06984 FINAL SINGLE POINT ENERGY -95.738875354216 Magnitude (Debye) : 1.60683 N 1.174876 -2.503892 4.229738 H 1.581261 -1.639977 3.821972 H 0.178365 -2.244111 4.389217 C 1.114057 -3.533826 3.128396 H 0.308777 -3.175838 2.471267 H 2.061038 -3.484472 2.592398 H 0.948170 -4.511987 3.491611 Methylamine-30water-NPT-pos-1_06985 FINAL SINGLE POINT ENERGY -95.739075700334 Magnitude (Debye) : 1.61998 N 1.168037 -2.497680 4.226134 H 1.563338 -1.637623 3.807305 H 0.189651 -2.232603 4.379953 C 1.116475 -3.528274 3.132821 H 0.299661 -3.158401 2.490098 H 2.061598 -3.474542 2.582918 H 0.943812 -4.531476 3.506422 Methylamine-30water-NPT-pos-1_06986 FINAL SINGLE POINT ENERGY -95.738122620380 Magnitude (Debye) : 1.63321 N 1.161161 -2.491428 4.222243 H 1.545721 -1.641691 3.794071 H 0.202757 -2.223072 4.372536 C 1.118772 -3.521428 3.137277 H 0.292756 -3.147451 2.507498 H 2.060721 -3.466201 2.574390 H 0.938210 -4.548483 3.521631 Methylamine-30water-NPT-pos-1_06987 FINAL SINGLE POINT ENERGY -95.736754166415 Magnitude (Debye) : 1.64444 N 1.154739 -2.485359 4.218180 H 1.530504 -1.649478 3.781554 H 0.210286 -2.214549 4.368334 C 1.120770 -3.513928 3.141871 H 0.288244 -3.143843 2.522703 H 2.057375 -3.459725 2.567895 H 0.933037 -4.555594 3.534155 Methylamine-30water-NPT-pos-1_06988 FINAL SINGLE POINT ENERGY -95.736419755016 Magnitude (Debye) : 1.65036 N 1.149111 -2.479736 4.214133 H 1.519939 -1.657234 3.768650 H 0.206707 -2.206253 4.368311 C 1.122334 -3.506255 3.146672 H 0.285630 -3.147693 2.534638 H 2.051333 -3.455192 2.564094 H 0.929476 -4.548789 3.542253 Methylamine-30water-NPT-pos-1_06989 FINAL SINGLE POINT ENERGY -95.737424949106 Magnitude (Debye) : 1.64808 N 1.144284 -2.474690 4.210337 H 1.515589 -1.661557 3.754507 H 0.191713 -2.198431 4.372378 C 1.123358 -3.498684 3.151685 H 0.283922 -3.158427 2.542103 H 2.043246 -3.452458 2.563110 H 0.928116 -4.527731 3.545672 Methylamine-30water-NPT-pos-1_06990 FINAL SINGLE POINT ENERGY -95.738479237990 Magnitude (Debye) : 1.63616 N 1.139964 -2.470113 4.207008 H 1.517565 -1.660914 3.739327 H 0.170366 -2.192365 4.379296 C 1.123757 -3.491260 3.156832 H 0.281975 -3.174950 2.544033 H 2.034504 -3.451187 2.564541 H 0.928917 -4.495765 3.545672 Methylamine-30water-NPT-pos-1_06991 FINAL SINGLE POINT ENERGY -95.738294617289 Magnitude (Debye) : 1.61481 N 1.135797 -2.465678 4.204270 H 1.524352 -1.656206 3.724681 H 0.149880 -2.189521 4.387220 C 1.123468 -3.483774 3.161922 H 0.278948 -3.195871 2.539818 H 2.026889 -3.450912 2.567623 H 0.931168 -4.459770 3.544982 Methylamine-30water-NPT-pos-1_06992 FINAL SINGLE POINT ENERGY -95.737264820349 Magnitude (Debye) : 1.58567 N 1.131562 -2.460969 4.202130 H 1.533391 -1.649906 3.712995 H 0.136276 -2.190735 4.394420 C 1.122451 -3.475814 3.166638 H 0.274688 -3.219741 2.529579 H 2.022070 -3.451113 2.571521 H 0.933631 -4.429066 3.547373 Methylamine-30water-NPT-pos-1_06993 FINAL SINGLE POINT ENERGY -95.737251651872 Magnitude (Debye) : 1.55168 N 1.127227 -2.455625 4.200507 H 1.541982 -1.644565 3.706601 H 0.132689 -2.195926 4.399761 C 1.120675 -3.467000 3.170614 H 0.269866 -3.245218 2.514292 H 2.021080 -3.451328 2.575698 H 0.935120 -4.412132 3.556345 Methylamine-30water-NPT-pos-1_06994 FINAL SINGLE POINT ENERGY -95.738987896337 Magnitude (Debye) : 1.51706 N 1.122930 -2.449443 4.199286 H 1.548059 -1.641678 3.706982 H 0.138864 -2.204124 4.402956 C 1.118087 -3.457370 3.173590 H 0.265770 -3.271132 2.495686 H 2.023983 -3.451247 2.580180 H 0.935408 -4.411804 3.573121 Methylamine-30water-NPT-pos-1_06995 FINAL SINGLE POINT ENERGY -95.740797835680 Magnitude (Debye) : 1.48651 N 1.118947 -2.442429 4.198354 H 1.550634 -1.641153 3.714396 H 0.151186 -2.213611 4.404664 C 1.114629 -3.447523 3.175522 H 0.263865 -3.296461 2.475935 H 2.029871 -3.450748 2.585580 H 0.935523 -4.423437 3.595728 Methylamine-30water-NPT-pos-1_06996 FINAL SINGLE POINT ENERGY -95.741111727956 Magnitude (Debye) : 1.46266 N 1.115646 -2.434797 4.197637 H 1.549967 -1.641233 3.727821 H 0.163355 -2.222209 4.406380 C 1.110301 -3.438356 3.176530 H 0.265329 -3.320257 2.457233 H 2.037201 -3.449829 2.592857 H 0.936993 -4.438278 3.620243 Methylamine-30water-NPT-pos-1_06997 FINAL SINGLE POINT ENERGY -95.740505430805 Magnitude (Debye) : 1.44431 N 1.113342 -2.426906 4.197124 H 1.547412 -1.638822 3.745176 H 0.168508 -2.227849 4.409902 C 1.105225 -3.430684 3.176794 H 0.270683 -3.341585 2.441358 H 2.044290 -3.448525 2.602924 H 0.940942 -4.448036 3.642708 Methylamine-30water-NPT-pos-1_06998 FINAL SINGLE POINT ENERGY -95.740533250644 Magnitude (Debye) : 1.42758 N 1.112091 -2.419125 4.196882 H 1.544817 -1.630396 3.763904 H 0.162847 -2.229343 4.416367 C 1.099628 -3.425033 3.176499 H 0.279599 -3.359519 2.429350 H 2.049798 -3.446843 2.616295 H 0.947736 -4.447247 3.660242 Methylamine-30water-NPT-pos-1_06999 FINAL SINGLE POINT ENERGY -95.741615514954 Magnitude (Debye) : 1.40903 N 1.111584 -2.411681 4.197042 H 1.543499 -1.613610 3.781938 H 0.148233 -2.226761 4.425486 C 1.093810 -3.421597 3.175831 H 0.290876 -3.373198 2.421318 H 2.053058 -3.444764 2.632870 H 0.957011 -4.433853 3.671434 Methylamine-30water-NPT-pos-1_07000 FINAL SINGLE POINT ENERGY -95.742758875777 Magnitude (Debye) : 1.38802 N 1.111314 -2.404574 4.197722 H 1.543321 -1.588881 3.798516 H 0.130856 -2.221043 4.435750 C 1.088097 -3.420231 3.174968 H 0.302595 -3.381900 2.416442 H 2.054220 -3.442245 2.651880 H 0.967814 -4.409216 3.676473 Methylamine-30water-NPT-pos-1_07001 FINAL SINGLE POINT ENERGY -95.742848643861 Magnitude (Debye) : 1.36696 N 1.110842 -2.397601 4.198963 H 1.542697 -1.559592 3.814161 H 0.117550 -2.213316 4.445347 C 1.082813 -3.420469 3.174048 H 0.312487 -3.385115 2.413216 H 2.054169 -3.439233 2.671989 H 0.978732 -4.378070 3.677258 Methylamine-30water-NPT-pos-1_07002 FINAL SINGLE POINT ENERGY -95.741810681418 Magnitude (Debye) : 1.34935 N 1.109928 -2.390484 4.200722 H 1.539529 -1.530648 3.829859 H 0.113007 -2.204495 4.452949 C 1.078232 -3.421555 3.173114 H 0.318510 -3.382599 2.409986 H 2.054240 -3.435667 2.691528 H 0.988054 -4.348088 3.677318 Methylamine-30water-NPT-pos-1_07003 FINAL SINGLE POINT ENERGY -95.740967032021 Magnitude (Debye) : 1.33745 N 1.108532 -2.383009 4.202904 H 1.532285 -1.506557 3.846225 H 0.118683 -2.195171 4.458095 C 1.074541 -3.422600 3.172098 H 0.319513 -3.374440 2.405665 H 2.055741 -3.431518 2.708830 H 0.994071 -4.328035 3.680956 Methylamine-30water-NPT-pos-1_07004 FINAL SINGLE POINT ENERGY -95.741584496147 Magnitude (Debye) : 1.33178 N 1.106782 -2.375128 4.205387 H 1.520629 -1.490115 3.863082 H 0.132627 -2.185587 4.461298 C 1.071812 -3.422898 3.170936 H 0.315664 -3.361118 2.400290 H 2.059429 -3.426873 2.722607 H 0.995510 -4.323841 3.691114 Methylamine-30water-NPT-pos-1_07005 FINAL SINGLE POINT ENERGY -95.742862787732 Magnitude (Debye) : 1.33217 N 1.104938 -2.366996 4.208044 H 1.505601 -1.481762 3.879384 H 0.149812 -2.175640 4.463973 C 1.070012 -3.422240 3.169738 H 0.308376 -3.343531 2.395057 H 2.065139 -3.421998 2.732198 H 0.991868 -4.334852 3.707106 Methylamine-30water-NPT-pos-1_07006 FINAL SINGLE POINT ENERGY -95.743034154740 Magnitude (Debye) : 1.33785 N 1.103316 -2.358968 4.210761 H 1.489469 -1.479422 3.893339 H 0.163394 -2.165003 4.468074 C 1.069045 -3.420879 3.168805 H 0.299778 -3.322892 2.391819 H 2.071779 -3.417325 2.737607 H 0.983396 -4.354394 3.724759 Methylamine-30water-NPT-pos-1_07007 FINAL SINGLE POINT ENERGY -95.742087959618 Magnitude (Debye) : 1.34703 N 1.102125 -2.351516 4.213478 H 1.475232 -1.479009 3.902715 H 0.167521 -2.153520 4.475257 C 1.068797 -3.419207 3.168490 H 0.292052 -3.300533 2.392366 H 2.077682 -3.413358 2.739331 H 0.970833 -4.373917 3.738815 Methylamine-30water-NPT-pos-1_07008 FINAL SINGLE POINT ENERGY -95.741371879655 Magnitude (Debye) : 1.35736 N 1.101304 -2.345065 4.216223 H 1.465640 -1.476039 3.905474 H 0.160683 -2.141718 4.485847 C 1.069148 -3.417502 3.169066 H 0.286876 -3.277701 2.397842 H 2.081158 -3.410551 2.738101 H 0.955139 -4.386480 3.745098 Methylamine-30water-NPT-pos-1_07009 FINAL SINGLE POINT ENERGY -95.741630507417 Magnitude (Debye) : 1.36745 N 1.100540 -2.339806 4.219090 H 1.461983 -1.468127 3.900668 H 0.146631 -2.130898 4.498462 C 1.069981 -3.415850 3.170688 H 0.285103 -3.255381 2.408425 H 2.081004 -3.409232 2.734656 H 0.937310 -4.388126 3.741406 Methylamine-30water-NPT-pos-1_07010 FINAL SINGLE POINT ENERGY -95.742455976145 Magnitude (Debye) : 1.37771 N 1.099497 -2.335611 4.222153 H 1.463466 -1.456661 3.889033 H 0.131823 -2.122576 4.510725 C 1.071177 -3.414143 3.173395 H 0.286627 -3.234180 2.423250 H 2.076820 -3.409566 2.729592 H 0.918226 -4.378134 3.727661 Methylamine-30water-NPT-pos-1_07011 FINAL SINGLE POINT ENERGY -95.743016562861 Magnitude (Debye) : 1.38985 N 1.098005 -2.332145 4.225410 H 1.467765 -1.445936 3.872755 H 0.122105 -2.117847 4.520340 C 1.072633 -3.412100 3.177113 H 0.290458 -3.214253 2.440526 H 2.069102 -3.411551 2.723291 H 0.898471 -4.359017 3.705863 Methylamine-30water-NPT-pos-1_07012 FINAL SINGLE POINT ENERGY -95.742815267807 Magnitude (Debye) : 1.40514 N 1.096101 -2.329061 4.228796 H 1.472233 -1.440688 3.854609 H 0.120770 -2.117088 4.525825 C 1.074270 -3.409272 3.181658 H 0.294987 -3.195310 2.457860 H 2.059116 -3.415049 2.715933 H 0.878122 -4.336379 3.679887 Methylamine-30water-NPT-pos-1_07013 FINAL SINGLE POINT ENERGY -95.742182453343 Magnitude (Debye) : 1.42298 N 1.094005 -2.326152 4.232208 H 1.474861 -1.444055 3.837135 H 0.127908 -2.119912 4.526839 C 1.076043 -3.405107 3.186766 H 0.298483 -3.176759 2.472777 H 2.048576 -3.419833 2.707590 H 0.856643 -4.317967 3.654760 Methylamine-30water-NPT-pos-1_07014 FINAL SINGLE POINT ENERGY -95.742037331698 Magnitude (Debye) : 1.44117 N 1.092076 -2.323418 4.235538 H 1.474743 -1.456641 3.822086 H 0.140411 -2.125242 4.524226 C 1.077898 -3.399150 3.192171 H 0.299715 -3.157983 2.483377 H 2.039181 -3.425664 2.698398 H 0.833269 -4.310883 3.634964 Methylamine-30water-NPT-pos-1_07015 FINAL SINGLE POINT ENERGY -95.742457922509 Magnitude (Debye) : 1.45750 N 1.090754 -2.321062 4.238690 H 1.472192 -1.476323 3.810093 H 0.152635 -2.131489 4.519786 C 1.079686 -3.391342 3.197724 H 0.298464 -3.138660 2.488866 H 2.032127 -3.432331 2.688753 H 0.808024 -4.317502 3.622318 Methylamine-30water-NPT-pos-1_07016 FINAL SINGLE POINT ENERGY -95.742404478366 Magnitude (Debye) : 1.47100 N 1.090433 -2.319432 4.241623 H 1.468632 -1.498544 3.800526 H 0.158329 -2.136986 4.515593 C 1.081117 -3.382137 3.203394 H 0.295646 -3.118950 2.489698 H 2.027767 -3.439646 2.679452 H 0.782488 -4.333770 3.615434 Methylamine-30water-NPT-pos-1_07017 FINAL SINGLE POINT ENERGY -95.741416437028 Magnitude (Debye) : 1.48202 N 1.091267 -2.318905 4.244405 H 1.466105 -1.517380 3.791793 H 0.153898 -2.140623 4.512924 C 1.081824 -3.372277 3.209152 H 0.292958 -3.099432 2.487253 H 2.025578 -3.447374 2.671673 H 0.759306 -4.351924 3.611326 Methylamine-30water-NPT-pos-1_07018 FINAL SINGLE POINT ENERGY -95.740095730280 Magnitude (Debye) : 1.49163 N 1.093062 -2.319706 4.247203 H 1.466256 -1.527709 3.782378 H 0.140864 -2.142253 4.511503 C 1.081493 -3.362487 3.214874 H 0.292260 -3.080863 2.483244 H 2.024459 -3.455171 2.666793 H 0.741029 -4.364452 3.607283 Methylamine-30water-NPT-pos-1_07019 FINAL SINGLE POINT ENERGY -95.739166129748 Magnitude (Debye) : 1.50089 N 1.095429 -2.321761 4.250172 H 1.469194 -1.527693 3.772277 H 0.124901 -2.142444 4.509864 C 1.079934 -3.353316 3.220338 H 0.295009 -3.063905 2.479176 H 2.023218 -3.462587 2.666083 H 0.729307 -4.366324 3.601722 Methylamine-30water-NPT-pos-1_07020 FINAL SINGLE POINT ENERGY -95.738919811676 Magnitude (Debye) : 1.51051 N 1.098030 -2.324694 4.253355 H 1.473273 -1.519530 3.763561 H 0.112527 -2.141920 4.506414 C 1.077111 -3.345093 3.225281 H 0.301886 -3.048935 2.475980 H 2.021024 -3.469121 2.670424 H 0.724597 -4.355618 3.594315 Methylamine-30water-NPT-pos-1_07021 FINAL SINGLE POINT ENERGY -95.739300407819 Magnitude (Debye) : 1.52114 N 1.100695 -2.327975 4.256691 H 1.476091 -1.507764 3.759427 H 0.108383 -2.141161 4.500271 C 1.073130 -3.337920 3.229434 H 0.312675 -3.035935 2.473846 H 2.017709 -3.474298 2.680101 H 0.726094 -4.333590 3.585880 Methylamine-30water-NPT-pos-1_07022 FINAL SINGLE POINT ENERGY -95.739873142610 Magnitude (Debye) : 1.53320 N 1.103418 -2.331120 4.260098 H 1.475757 -1.496901 3.762726 H 0.114030 -2.140272 4.491590 C 1.068238 -3.331666 3.232561 H 0.326306 -3.024498 2.472218 H 2.013859 -3.477753 2.694742 H 0.731727 -4.304653 3.578276 Methylamine-30water-NPT-pos-1_07023 FINAL SINGLE POINT ENERGY -95.740093847705 Magnitude (Debye) : 1.54599 N 1.106315 -2.333800 4.263533 H 1.471620 -1.489875 3.775001 H 0.127736 -2.138961 4.481557 C 1.062796 -3.325985 3.234472 H 0.341083 -3.013916 2.469947 H 2.010709 -3.479293 2.713387 H 0.738337 -4.275981 3.574173 Methylamine-30water-NPT-pos-1_07024 FINAL SINGLE POINT ENERGY -95.740108418089 Magnitude (Debye) : 1.55720 N 1.109590 -2.335897 4.267007 H 1.464454 -1.487403 3.796121 H 0.144881 -2.136591 4.472154 C 1.057218 -3.320420 3.235043 H 0.355072 -3.003394 2.465626 H 2.009818 -3.478952 2.734694 H 0.742344 -4.255760 3.576387 Methylamine-30water-NPT-pos-1_07025 FINAL SINGLE POINT ENERGY -95.740685301997 Magnitude (Debye) : 1.56387 N 1.113448 -2.337503 4.270596 H 1.456330 -1.487849 3.824283 H 0.159310 -2.132386 4.465694 C 1.051851 -3.314666 3.234266 H 0.366608 -2.992338 2.458095 H 2.012555 -3.477002 2.757238 H 0.741099 -4.249468 3.586540 Methylamine-30water-NPT-pos-1_07026 FINAL SINGLE POINT ENERGY -95.741764490506 Magnitude (Debye) : 1.56400 N 1.117947 -2.338870 4.274444 H 1.450200 -1.487607 3.856390 H 0.165981 -2.125903 4.464101 C 1.046872 -3.308826 3.232289 H 0.374781 -2.980627 2.446955 H 2.019524 -3.473913 2.779824 H 0.734115 -4.256367 3.603726 Methylamine-30water-NPT-pos-1_07027 FINAL SINGLE POINT ENERGY -95.742401990904 Magnitude (Debye) : 1.55716 N 1.122861 -2.340273 4.278737 H 1.449049 -1.482486 3.888997 H 0.163819 -2.117559 4.468232 C 1.042302 -3.303354 3.229378 H 0.379684 -2.968706 2.432855 H 2.030177 -3.470247 2.801652 H 0.722924 -4.270044 3.624595 Methylamine-30water-NPT-pos-1_07028 FINAL SINGLE POINT ENERGY -95.742086770773 Magnitude (Debye) : 1.54372 N 1.127726 -2.341829 4.283621 H 1.454737 -1.470153 3.919633 H 0.156282 -2.108705 4.477711 C 1.038112 -3.298747 3.225806 H 0.382290 -2.957452 2.417344 H 2.042842 -3.466540 2.822276 H 0.709817 -4.282373 3.644838 Methylamine-30water-NPT-pos-1_07029 FINAL SINGLE POINT ENERGY -95.741137163844 Magnitude (Debye) : 1.52417 N 1.132070 -2.343385 4.289127 H 1.467192 -1.452135 3.947607 H 0.149095 -2.101076 4.491380 C 1.034308 -3.295318 3.221792 H 0.384042 -2.947866 2.402403 H 2.055180 -3.463250 2.841419 H 0.696780 -4.286859 3.660639 Methylamine-30water-NPT-pos-1_07030 FINAL SINGLE POINT ENERGY -95.740353097966 Magnitude (Debye) : 1.49948 N 1.135589 -2.344587 4.295173 H 1.484670 -1.433333 3.973571 H 0.147393 -2.096123 4.507918 C 1.030948 -3.293132 3.217503 H 0.386351 -2.940756 2.389859 H 2.064840 -3.460751 2.858770 H 0.685043 -4.279950 3.669409 Methylamine-30water-NPT-pos-1_07031 FINAL SINGLE POINT ENERGY -95.740485807180 Magnitude (Debye) : 1.47148 N 1.138212 -2.345074 4.301632 H 1.504781 -1.419525 3.998476 H 0.153991 -2.094610 4.526283 C 1.028131 -3.292039 3.213077 H 0.390217 -2.936491 2.380930 H 2.070074 -3.459371 2.873878 H 0.674969 -4.261209 3.670025 Methylamine-30water-NPT-pos-1_07032 FINAL SINGLE POINT ENERGY -95.741506563231 Magnitude (Debye) : 1.44247 N 1.140071 -2.344650 4.308372 H 1.525430 -1.415077 4.022854 H 0.168767 -2.096471 4.545957 C 1.025984 -3.291697 3.208633 H 0.396009 -2.934863 2.375950 H 2.070153 -3.459412 2.886140 H 0.665983 -4.233219 3.662931 Methylamine-30water-NPT-pos-1_07033 FINAL SINGLE POINT ENERGY -95.742451100390 Magnitude (Debye) : 1.41377 N 1.141468 -2.343355 4.315263 H 1.545349 -1.421764 4.046608 H 0.188689 -2.100813 4.567044 C 1.024647 -3.291595 3.204266 H 0.403420 -2.935056 2.374288 H 2.065543 -3.461175 2.894852 H 0.656504 -4.201408 3.650168 Methylamine-30water-NPT-pos-1_07034 FINAL SINGLE POINT ENERGY -95.742528206586 Magnitude (Debye) : 1.38488 N 1.142803 -2.341478 4.322184 H 1.564358 -1.438421 4.069043 H 0.208554 -2.106128 4.590216 C 1.024270 -3.291099 3.200047 H 0.411567 -2.935723 2.374483 H 2.057836 -3.464973 2.899312 H 0.644063 -4.173293 3.635092 Methylamine-30water-NPT-pos-1_07035 FINAL SINGLE POINT ENERGY -95.742322301586 Magnitude (Debye) : 1.35418 N 1.144433 -2.339517 4.329039 H 1.583437 -1.461091 4.088987 H 0.222860 -2.110781 4.616309 C 1.024952 -3.289614 3.196070 H 0.419252 -2.935226 2.374607 H 2.049376 -3.471136 2.898971 H 0.626066 -4.156225 3.621273 Methylamine-30water-NPT-pos-1_07036 FINAL SINGLE POINT ENERGY -95.742868492322 Magnitude (Debye) : 1.32068 N 1.146488 -2.338067 4.335787 H 1.604466 -1.483914 4.105030 H 0.228641 -2.113710 4.645472 C 1.026633 -3.286850 3.192531 H 0.425373 -2.931999 2.372890 H 2.042568 -3.479960 2.893602 H 0.601385 -4.153728 3.610617 Methylamine-30water-NPT-pos-1_07037 FINAL SINGLE POINT ENERGY -95.743814031318 Magnitude (Debye) : 1.28527 N 1.148800 -2.337626 4.342457 H 1.629248 -1.501291 4.116049 H 0.227326 -2.114837 4.676390 C 1.029027 -3.282968 3.189733 H 0.429399 -2.924958 2.368419 H 2.039006 -3.491587 2.883482 H 0.571649 -4.163314 3.602242 Methylamine-30water-NPT-pos-1_07038 FINAL SINGLE POINT ENERGY -95.744014846232 Magnitude (Debye) : 1.25055 N 1.151078 -2.338408 4.349093 H 1.657930 -1.510738 4.121865 H 0.223719 -2.114824 4.706416 C 1.031696 -3.278429 3.187955 H 0.431682 -2.913758 2.361575 H 2.038784 -3.505823 2.869497 H 0.540718 -4.178291 3.593441 Methylamine-30water-NPT-pos-1_07039 FINAL SINGLE POINT ENERGY -95.743044130953 Magnitude (Debye) : 1.21970 N 1.153180 -2.340287 4.355672 H 1.688089 -1.514149 4.123527 H 0.223152 -2.114477 4.732544 C 1.034222 -3.273722 3.187300 H 0.433394 -2.898751 2.353917 H 2.040426 -3.522011 2.853101 H 0.512934 -4.191413 3.581503 Methylamine-30water-NPT-pos-1_07040 FINAL SINGLE POINT ENERGY -95.741638953923 Magnitude (Debye) : 1.19538 N 1.155202 -2.342944 4.362082 H 1.715595 -1.516105 4.122851 H 0.229175 -2.114326 4.752436 C 1.036308 -3.269202 3.187680 H 0.436113 -2.880720 2.347584 H 2.041516 -3.539065 2.836101 H 0.491711 -4.197273 3.564813 Methylamine-30water-NPT-pos-1_07041 FINAL SINGLE POINT ENERGY -95.740984133433 Magnitude (Debye) : 1.17972 N 1.157427 -2.346077 4.368146 H 1.736433 -1.521083 4.121661 H 0.242528 -2.114437 4.765007 C 1.037802 -3.265054 3.188875 H 0.441299 -2.860520 2.344563 H 2.039652 -3.555671 2.820336 H 0.478913 -4.193084 3.543073 Methylamine-30water-NPT-pos-1_07042 FINAL SINGLE POINT ENERGY -95.741527770987 Magnitude (Debye) : 1.17499 N 1.160226 -2.349529 4.373651 H 1.748101 -1.531638 4.121242 H 0.261007 -2.114370 4.770616 C 1.038676 -3.261295 3.190615 H 0.449903 -2.838793 2.346139 H 2.033260 -3.570536 2.807362 H 0.474641 -4.178759 3.517192 Methylamine-30water-NPT-pos-1_07043 FINAL SINGLE POINT ENERGY -95.742543840938 Magnitude (Debye) : 1.18367 N 1.163978 -2.353336 4.378397 H 1.750276 -1.547735 4.122069 H 0.279989 -2.113243 4.770893 C 1.039014 -3.257770 3.192628 H 0.462176 -2.815799 2.352631 H 2.022074 -3.582625 2.798211 H 0.477123 -4.156902 3.489100 Methylamine-30water-NPT-pos-1_07044 FINAL SINGLE POINT ENERGY -95.742904885102 Magnitude (Debye) : 1.20713 N 1.168958 -2.357721 4.382264 H 1.744974 -1.566661 4.123691 H 0.293952 -2.110040 4.768061 C 1.039003 -3.254153 3.194678 H 0.477659 -2.791367 2.363355 H 2.007282 -3.591323 2.793267 H 0.482720 -4.132672 3.461497 Methylamine-30water-NPT-pos-1_07045 FINAL SINGLE POINT ENERGY -95.742426476235 Magnitude (Debye) : 1.24417 N 1.175176 -2.363032 4.385301 H 1.736200 -1.583469 4.124784 H 0.299064 -2.104232 4.763747 C 1.038896 -3.249994 3.196591 H 0.495306 -2.764972 2.376799 H 1.991367 -3.596526 2.792235 H 0.486442 -4.112899 3.437336 Methylamine-30water-NPT-pos-1_07046 FINAL SINGLE POINT ENERGY -95.742229493733 Magnitude (Debye) : 1.29064 N 1.182308 -2.369592 4.387746 H 1.728651 -1.592523 4.123636 H 0.295435 -2.096368 4.758008 C 1.038900 -3.244889 3.198287 H 0.513724 -2.735952 2.390995 H 1.977605 -3.598630 2.794279 H 0.483581 -4.103592 3.418901 Methylamine-30water-NPT-pos-1_07047 FINAL SINGLE POINT ENERGY -95.743081370414 Magnitude (Debye) : 1.34101 N 1.189867 -2.377494 4.389917 H 1.725415 -1.590482 4.119184 H 0.286945 -2.088049 4.749565 C 1.039025 -3.238740 3.199789 H 0.531525 -2.703872 2.404053 H 1.969186 -3.598380 2.798328 H 0.472089 -4.106470 3.406859 Methylamine-30water-NPT-pos-1_07048 FINAL SINGLE POINT ENERGY -95.743943824036 Magnitude (Debye) : 1.39051 N 1.197478 -2.386455 4.392045 H 1.726241 -1.578842 4.111955 H 0.278891 -2.081256 4.736974 C 1.039055 -3.231859 3.201161 H 0.547699 -2.668926 2.414731 H 1.968122 -3.596548 2.803501 H 0.453689 -4.117618 3.400144 Methylamine-30water-NPT-pos-1_07049 FINAL SINGLE POINT ENERGY -95.743576583445 Magnitude (Debye) : 1.43608 N 1.204994 -2.395911 4.394192 H 1.728311 -1.563276 4.103897 H 0.275612 -2.077644 4.719642 C 1.038712 -3.224787 3.202398 H 0.561882 -2.632185 2.422769 H 1.974427 -3.593563 2.809441 H 0.432514 -4.129893 3.396772 Methylamine-30water-NPT-pos-1_07050 FINAL SINGLE POINT ENERGY -95.742209234785 Magnitude (Debye) : 1.47630 N 1.212419 -2.405257 4.396297 H 1.728517 -1.550488 4.097310 H 0.279209 -2.078115 4.698196 C 1.037839 -3.218033 3.203369 H 0.574355 -2.595531 2.428816 H 1.986079 -3.589367 2.816323 H 0.412904 -4.136406 3.394756 Methylamine-30water-NPT-pos-1_07051 FINAL SINGLE POINT ENERGY -95.740912575225 Magnitude (Debye) : 1.51117 N 1.219823 -2.414032 4.398239 H 1.725070 -1.545557 4.093906 H 0.289185 -2.082657 4.674368 C 1.036464 -3.211933 3.203847 H 0.585785 -2.561273 2.433992 H 1.999805 -3.583587 2.824547 H 0.398026 -4.132512 3.392560 Methylamine-30water-NPT-pos-1_07052 FINAL SINGLE POINT ENERGY -95.740328709025 Magnitude (Debye) : 1.54169 N 1.227306 -2.422007 4.399895 H 1.717982 -1.550755 4.094396 H 0.302662 -2.090353 4.650661 C 1.034770 -3.206611 3.203588 H 0.596873 -2.531604 2.439341 H 2.012179 -3.575888 2.834338 H 0.389371 -4.116399 3.389228 Methylamine-30water-NPT-pos-1_07053 FINAL SINGLE POINT ENERGY -95.740165350365 Magnitude (Debye) : 1.56912 N 1.234951 -2.429191 4.401202 H 1.708997 -1.565212 4.098404 H 0.315235 -2.099647 4.629866 C 1.033051 -3.201993 3.202390 H 0.608082 -2.508125 2.445410 H 2.020561 -3.566284 2.845470 H 0.386585 -4.089146 3.384400 Methylamine-30water-NPT-pos-1_07054 FINAL SINGLE POINT ENERGY -95.739570782541 Magnitude (Debye) : 1.59399 N 1.242734 -2.435806 4.402193 H 1.701305 -1.584981 4.104537 H 0.322707 -2.108936 4.614444 C 1.031679 -3.197821 3.200137 H 0.619498 -2.491512 2.452033 H 2.023640 -3.555303 2.857181 H 0.387378 -4.054663 3.378312 Methylamine-30water-NPT-pos-1_07055 FINAL SINGLE POINT ENERGY -95.738125543927 Magnitude (Debye) : 1.61526 N 1.250424 -2.442185 4.403012 H 1.698903 -1.603833 4.110720 H 0.323246 -2.117303 4.605948 C 1.031071 -3.193679 3.196802 H 0.630809 -2.481371 2.458285 H 2.021642 -3.544007 2.868227 H 0.387661 -4.019288 3.371736 Methylamine-30water-NPT-pos-1_07056 FINAL SINGLE POINT ENERGY -95.736759038382 Magnitude (Debye) : 1.63025 N 1.257595 -2.448604 4.403854 H 1.705219 -1.615607 4.115050 H 0.318500 -2.124838 4.604813 C 1.031609 -3.189104 3.192451 H 0.641369 -2.476297 2.462623 H 2.016226 -3.533915 2.877041 H 0.382509 -3.990277 3.365712 Methylamine-30water-NPT-pos-1_07057 FINAL SINGLE POINT ENERGY -95.736716285358 Magnitude (Debye) : 1.63579 N 1.263833 -2.455064 4.404842 H 1.721249 -1.617737 4.116995 H 0.312656 -2.132256 4.610584 C 1.033473 -3.183808 3.187251 H 0.650342 -2.474194 2.463208 H 2.010034 -3.526807 2.881983 H 0.368451 -3.972776 3.360935 Methylamine-30water-NPT-pos-1_07058 FINAL SINGLE POINT ENERGY -95.737630542304 Magnitude (Debye) : 1.62974 N 1.268934 -2.461231 4.405958 H 1.744745 -1.612990 4.117909 H 0.310316 -2.140245 4.622328 C 1.036483 -3.177883 3.181452 H 0.656962 -2.472877 2.458439 H 2.005832 -3.524398 2.881681 H 0.345936 -3.966992 3.357126 Methylamine-30water-NPT-pos-1_07059 FINAL SINGLE POINT ENERGY -95.738383115905 Magnitude (Debye) : 1.61151 N 1.272955 -2.466624 4.407068 H 1.771438 -1.607388 4.120209 H 0.314700 -2.149026 4.638991 C 1.040163 -3.171743 3.175320 H 0.660867 -2.470801 2.447595 H 2.005370 -3.527867 2.875402 H 0.319395 -3.968508 3.353068 Methylamine-30water-NPT-pos-1_07060 FINAL SINGLE POINT ENERGY -95.738851554808 Magnitude (Debye) : 1.58177 N 1.276124 -2.470857 4.407993 H 1.797046 -1.606771 4.126123 H 0.326755 -2.158228 4.659621 C 1.043986 -3.165880 3.169010 H 0.662375 -2.467559 2.431278 H 2.008485 -3.537405 2.863318 H 0.294829 -3.971293 3.347270 Methylamine-30water-NPT-pos-1_07061 FINAL SINGLE POINT ENERGY -95.739623123714 Magnitude (Debye) : 1.54188 N 1.278767 -2.473776 4.408559 H 1.818592 -1.614699 4.136979 H 0.345027 -2.166951 4.683529 C 1.047581 -3.160664 3.162521 H 0.662503 -2.463841 2.411366 H 2.013072 -3.552069 2.846509 H 0.277367 -3.970337 3.338594 Methylamine-30water-NPT-pos-1_07062 FINAL SINGLE POINT ENERGY -95.741023766841 Magnitude (Debye) : 1.49363 N 1.281224 -2.475481 4.408624 H 1.834962 -1.631779 4.153021 H 0.366176 -2.173961 4.710334 C 1.050771 -3.156293 3.155726 H 0.662685 -2.460904 2.390461 H 2.016006 -3.570055 2.826683 H 0.270085 -3.962755 3.326521 Methylamine-30water-NPT-pos-1_07063 FINAL SINGLE POINT ENERGY -95.742781819251 Magnitude (Debye) : 1.43959 N 1.283757 -2.476292 4.408110 H 1.847090 -1.655613 4.173452 H 0.386191 -2.178047 4.739805 C 1.053543 -3.152802 3.148461 H 0.664368 -2.459886 2.371138 H 2.014394 -3.589218 2.805752 H 0.273669 -3.947986 3.311192 Methylamine-30water-NPT-pos-1_07064 FINAL SINGLE POINT ENERGY -95.744141969843 Magnitude (Debye) : 1.38353 N 1.286427 -2.476689 4.407034 H 1.857914 -1.681093 4.196592 H 0.402151 -2.178541 4.771368 C 1.056001 -3.150069 3.140592 H 0.668659 -2.461303 2.355309 H 2.006521 -3.607575 2.785445 H 0.286326 -3.927762 3.293349 Methylamine-30water-NPT-pos-1_07065 FINAL SINGLE POINT ENERGY -95.744507523476 Magnitude (Debye) : 1.32984 N 1.289041 -2.477198 4.405530 H 1.871642 -1.701669 4.220341 H 0.413601 -2.175695 4.803545 C 1.058357 -3.147816 3.132063 H 0.676123 -2.464796 2.343852 H 1.992334 -3.623668 2.767030 H 0.303842 -3.905984 3.274260 Methylamine-30water-NPT-pos-1_07066 FINAL SINGLE POINT ENERGY -95.744131388258 Magnitude (Debye) : 1.28204 N 1.291307 -2.478187 4.403788 H 1.891669 -1.712284 4.242999 H 0.422448 -2.170611 4.833840 C 1.060890 -3.145630 3.122923 H 0.686692 -2.469117 2.336478 H 1.973520 -3.636789 2.751162 H 0.320132 -3.888112 3.255530 Methylamine-30water-NPT-pos-1_07067 FINAL SINGLE POINT ENERGY -95.743650127499 Magnitude (Debye) : 1.24200 N 1.293112 -2.479675 4.401962 H 1.917953 -1.712623 4.263912 H 0.431525 -2.164729 4.859316 C 1.063834 -3.143088 3.113346 H 0.699687 -2.472322 2.331839 H 1.953241 -3.647081 2.737861 H 0.329019 -3.879406 3.238698 Methylamine-30water-NPT-pos-1_07068 FINAL SINGLE POINT ENERGY -95.743229568109 Magnitude (Debye) : 1.21018 N 1.294658 -2.481360 4.400114 H 1.946560 -1.707261 4.283175 H 0.443010 -2.159281 4.877465 C 1.067181 -3.139972 3.103631 H 0.713974 -2.472185 2.327918 H 1.935483 -3.655426 2.726658 H 0.327135 -3.882134 3.224681 Methylamine-30water-NPT-pos-1_07069 FINAL SINGLE POINT ENERGY -95.742675229421 Magnitude (Debye) : 1.18629 N 1.296344 -2.482860 4.398218 H 1.972020 -1.702506 4.300853 H 0.457505 -2.154947 4.886873 C 1.070594 -3.136390 3.094145 H 0.728290 -2.466833 2.322709 H 1.923970 -3.663027 2.716933 H 0.315765 -3.893859 3.213455 Methylamine-30water-NPT-pos-1_07070 FINAL SINGLE POINT ENERGY -95.742064727628 Magnitude (Debye) : 1.16980 N 1.298597 -2.483931 4.396164 H 1.989941 -1.703342 4.316587 H 0.473773 -2.151716 4.887530 C 1.073569 -3.132684 3.085197 H 0.741680 -2.455437 2.315039 H 1.920916 -3.670690 2.708378 H 0.299679 -3.908771 3.204266 Methylamine-30water-NPT-pos-1_07071 FINAL SINGLE POINT ENERGY -95.741742016321 Magnitude (Debye) : 1.16013 N 1.301764 -2.484557 4.393784 H 1.998328 -1.712047 4.329658 H 0.488991 -2.148907 4.880759 C 1.075698 -3.129219 3.076929 H 0.753849 -2.438640 2.305126 H 1.926224 -3.678211 2.701302 H 0.284383 -3.920566 3.196114 Methylamine-30water-NPT-pos-1_07072 FINAL SINGLE POINT ENERGY -95.741840891468 Magnitude (Debye) : 1.15710 N 1.306033 -2.484950 4.390903 H 1.997988 -1.727862 4.339193 H 0.499575 -2.145427 4.868683 C 1.076814 -3.126243 3.069298 H 0.765174 -2.418426 2.294505 H 1.937677 -3.684309 2.696551 H 0.274156 -3.924458 3.188104 Methylamine-30water-NPT-pos-1_07073 FINAL SINGLE POINT ENERGY -95.742170166516 Magnitude (Debye) : 1.16178 N 1.311337 -2.485509 4.387407 H 1.992523 -1.747024 4.344334 H 0.502656 -2.140306 4.853254 C 1.076986 -3.123838 3.062145 H 0.776413 -2.397457 2.285362 H 1.951943 -3.687174 2.695091 H 0.271293 -3.917919 3.179599 Methylamine-30water-NPT-pos-1_07074 FINAL SINGLE POINT ENERGY -95.742587583445 Magnitude (Debye) : 1.17677 N 1.317288 -2.486726 4.383312 H 1.987689 -1.763433 4.344399 H 0.497657 -2.133317 4.835303 C 1.076469 -3.121922 3.055291 H 0.788321 -2.378273 2.279715 H 1.965733 -3.685196 2.697558 H 0.275905 -3.900828 3.170281 Methylamine-30water-NPT-pos-1_07075 FINAL SINGLE POINT ENERGY -95.743247649433 Magnitude (Debye) : 1.20465 N 1.323302 -2.489020 4.378762 H 1.989233 -1.770895 4.339018 H 0.486831 -2.125166 4.814356 C 1.075661 -3.120247 3.048606 H 0.801389 -2.362657 2.278801 H 1.976635 -3.677513 2.703988 H 0.285823 -3.875480 3.160181 Methylamine-30water-NPT-pos-1_07076 FINAL SINGLE POINT ENERGY -95.743921668303 Magnitude (Debye) : 1.24591 N 1.328912 -2.492505 4.373960 H 1.999387 -1.766823 4.328244 H 0.474233 -2.117077 4.789377 C 1.075078 -3.118419 3.042046 H 0.815712 -2.351274 2.282759 H 1.983548 -3.664288 2.713735 H 0.296646 -3.846456 3.149674 Methylamine-30water-NPT-pos-1_07077 FINAL SINGLE POINT ENERGY -95.743818567522 Magnitude (Debye) : 1.29850 N 1.334017 -2.496886 4.369078 H 2.015105 -1.754204 4.312604 H 0.464011 -2.110141 4.759727 C 1.075284 -3.115963 3.035663 H 0.830973 -2.343546 2.290570 H 1.986814 -3.646775 2.725529 H 0.302457 -3.819817 3.139380 Methylamine-30water-NPT-pos-1_07078 FINAL SINGLE POINT ENERGY -95.743071571418 Magnitude (Debye) : 1.35850 N 1.338809 -2.501639 4.364210 H 2.030302 -1.739416 4.293033 H 0.459048 -2.104863 4.725701 C 1.076716 -3.112495 3.029611 H 0.846486 -2.337755 2.300207 H 1.988090 -3.627208 2.737627 H 0.298004 -3.800972 3.129835 Methylamine-30water-NPT-pos-1_07079 FINAL SINGLE POINT ENERGY -95.742492470638 Magnitude (Debye) : 1.42100 N 1.343564 -2.506280 4.359361 H 2.039378 -1.728625 4.270681 H 0.460293 -2.100997 4.688604 C 1.079446 -3.107950 3.024129 H 0.861332 -2.331449 2.309057 H 1.989872 -3.608461 2.748068 H 0.281855 -3.791846 3.121069 Methylamine-30water-NPT-pos-1_07080 FINAL SINGLE POINT ENERGY -95.742149048530 Magnitude (Debye) : 1.48116 N 1.348515 -2.510507 4.354472 H 2.039169 -1.725701 4.246683 H 0.466694 -2.097566 4.650504 C 1.083114 -3.102633 3.019468 H 0.874587 -2.322241 2.314655 H 1.994590 -3.593416 2.755032 H 0.257727 -3.789933 3.112477 Methylamine-30water-NPT-pos-1_07081 FINAL SINGLE POINT ENERGY -95.741702794944 Magnitude (Debye) : 1.53505 N 1.353788 -2.514232 4.349451 H 2.029457 -1.731581 4.221975 H 0.475655 -2.093104 4.613808 C 1.087173 -3.097031 3.015763 H 0.885654 -2.308821 2.315571 H 2.003411 -3.584146 2.757225 H 0.232391 -3.790297 3.103158 Methylamine-30water-NPT-pos-1_07082 FINAL SINGLE POINT ENERGY -95.740914000167 Magnitude (Debye) : 1.58017 N 1.359350 -2.517564 4.344226 H 2.012918 -1.744181 4.197107 H 0.484079 -2.086154 4.580732 C 1.091191 -3.091579 3.012937 H 0.894487 -2.291673 2.311981 H 2.015410 -3.581303 2.754132 H 0.212479 -3.788246 3.092359 Methylamine-30water-NPT-pos-1_07083 FINAL SINGLE POINT ENERGY -95.739684853409 Magnitude (Debye) : 1.61574 N 1.364953 -2.520755 4.338782 H 1.994724 -1.758666 4.172107 H 0.489785 -2.075948 4.552863 C 1.094989 -3.086551 3.010707 H 0.901580 -2.272934 2.305517 H 2.027766 -3.584107 2.746014 H 0.202568 -3.780757 3.079685 Methylamine-30water-NPT-pos-1_07084 FINAL SINGLE POINT ENERGY -95.738512206853 Magnitude (Debye) : 1.64298 N 1.370156 -2.524086 4.333195 H 1.981206 -1.768757 4.146549 H 0.492558 -2.062895 4.530969 C 1.098616 -3.082059 3.008670 H 0.907737 -2.255512 2.298502 H 2.036891 -3.590873 2.733678 H 0.204538 -3.766830 3.065127 Methylamine-30water-NPT-pos-1_07085 FINAL SINGLE POINT ENERGY -95.738173437660 Magnitude (Debye) : 1.66450 N 1.374530 -2.527668 4.327590 H 1.977149 -1.769793 4.120162 H 0.494079 -2.048488 4.515119 C 1.102274 -3.078090 3.006415 H 0.913794 -2.242035 2.293087 H 2.039717 -3.599687 2.718186 H 0.217452 -3.747461 3.048999 Methylamine-30water-NPT-pos-1_07086 FINAL SINGLE POINT ENERGY -95.738303808269 Magnitude (Debye) : 1.68313 N 1.377916 -2.531260 4.322061 H 1.983149 -1.761973 4.093778 H 0.496856 -2.034663 4.504943 C 1.106270 -3.074523 3.003589 H 0.920427 -2.234119 2.290657 H 2.034573 -3.608924 2.700604 H 0.237582 -3.725528 3.031861 Methylamine-30water-NPT-pos-1_07087 FINAL SINGLE POINT ENERGY -95.737875902029 Magnitude (Debye) : 1.70039 N 1.380484 -2.534326 4.316637 H 1.995805 -1.750266 4.069582 H 0.502996 -2.023094 4.499862 C 1.110964 -3.071148 2.999950 H 0.928043 -2.232024 2.291556 H 2.021567 -3.617555 2.681827 H 0.258803 -3.705438 3.014396 Methylamine-30water-NPT-pos-1_07088 FINAL SINGLE POINT ENERGY -95.737058325815 Magnitude (Debye) : 1.71558 N 1.382592 -2.536304 4.311315 H 2.010394 -1.741126 4.050276 H 0.513393 -2.014719 4.499240 C 1.116661 -3.067750 2.995393 H 0.936727 -2.234601 2.295023 H 2.002589 -3.625334 2.662452 H 0.274079 -3.691999 2.997274 Methylamine-30water-NPT-pos-1_07089 FINAL SINGLE POINT ENERGY -95.736953678765 Magnitude (Debye) : 1.72565 N 1.384634 -2.536837 4.306107 H 2.023184 -1.739510 4.038064 H 0.527437 -2.009562 4.502487 C 1.123406 -3.064251 2.989960 H 0.946225 -2.239488 2.299310 H 1.980976 -3.632827 2.642731 H 0.278407 -3.688259 2.981067 Methylamine-30water-NPT-pos-1_07090 FINAL SINGLE POINT ENERGY -95.737741251761 Magnitude (Debye) : 1.72641 N 1.386951 -2.535857 4.301049 H 2.032403 -1.747629 4.034091 H 0.543172 -2.006799 4.509100 C 1.130813 -3.060844 2.983802 H 0.955988 -2.243622 2.302052 H 1.960766 -3.641205 2.622652 H 0.271560 -3.693574 2.966273 Methylamine-30water-NPT-pos-1_07091 FINAL SINGLE POINT ENERGY -95.738637137239 Magnitude (Debye) : 1.71420 N 1.389771 -2.533578 4.296192 H 2.038462 -1.764726 4.038272 H 0.557898 -2.005098 4.518654 C 1.138172 -3.057928 2.977099 H 0.965340 -2.244132 2.300948 H 1.945572 -3.651672 2.602221 H 0.257865 -3.703891 2.953386 Methylamine-30water-NPT-pos-1_07092 FINAL SINGLE POINT ENERGY -95.739077286769 Magnitude (Debye) : 1.68725 N 1.393142 -2.530445 4.291608 H 2.043969 -1.787236 4.049343 H 0.569170 -2.003216 4.530676 C 1.144761 -3.055913 2.969962 H 0.973788 -2.239465 2.294647 H 1.937432 -3.664657 2.581882 H 0.243399 -3.713960 2.942843 Methylamine-30water-NPT-pos-1_07093 FINAL SINGLE POINT ENERGY -95.739159376102 Magnitude (Debye) : 1.64648 N 1.396881 -2.527035 4.287392 H 2.053330 -1.809476 4.065168 H 0.575874 -2.000629 4.544430 C 1.150087 -3.055046 2.962373 H 0.981261 -2.230130 2.283358 H 1.936288 -3.679274 2.562775 H 0.233374 -3.719345 2.934928 Methylamine-30water-NPT-pos-1_07094 FINAL SINGLE POINT ENERGY -95.739581891647 Magnitude (Debye) : 1.59587 N 1.400643 -2.523891 4.283627 H 2.071199 -1.825595 4.083486 H 0.578735 -1.997775 4.558754 C 1.153961 -3.055344 2.954210 H 0.988131 -2.218514 2.268718 H 1.940409 -3.693491 2.546580 H 0.230943 -3.717351 2.929710 Methylamine-30water-NPT-pos-1_07095 FINAL SINGLE POINT ENERGY -95.740816461671 Magnitude (Debye) : 1.54176 N 1.404158 -2.521305 4.280316 H 2.099493 -1.832781 4.102945 H 0.579908 -1.995703 4.572157 C 1.156460 -3.056615 2.945344 H 0.994991 -2.207871 2.253034 H 1.947386 -3.704879 2.535022 H 0.236870 -3.707241 2.927049 Methylamine-30water-NPT-pos-1_07096 FINAL SINGLE POINT ENERGY -95.742125235512 Magnitude (Debye) : 1.49104 N 1.407451 -2.519222 4.277363 H 2.135235 -1.833118 4.123468 H 0.581930 -1.995405 4.583149 C 1.157877 -3.058499 2.935734 H 1.002408 -2.201181 2.238435 H 1.955060 -3.711436 2.529376 H 0.249478 -3.690234 2.926635 Methylamine-30water-NPT-pos-1_07097 FINAL SINGLE POINT ENERGY -95.742526849365 Magnitude (Debye) : 1.44938 N 1.410830 -2.517388 4.274625 H 2.171869 -1.831852 4.145497 H 0.586685 -1.997287 4.590621 C 1.158680 -3.060516 2.925473 H 1.010761 -2.200357 2.226313 H 1.962063 -3.712134 2.530158 H 0.264715 -3.669383 2.928054 Methylamine-30water-NPT-pos-1_07098 FINAL SINGLE POINT ENERGY -95.742199215212 Magnitude (Debye) : 1.41983 N 1.414690 -2.515593 4.271982 H 2.202592 -1.834128 4.169095 H 0.594769 -2.000947 4.594106 C 1.159442 -3.062132 2.914789 H 1.020169 -2.205863 2.217080 H 1.968032 -3.707160 2.537043 H 0.276743 -3.649078 2.930884 Methylamine-30water-NPT-pos-1_07099 FINAL SINGLE POINT ENERGY -95.742214377929 Magnitude (Debye) : 1.40208 N 1.419357 -2.513797 4.269340 H 2.222800 -1.843015 4.193639 H 0.605353 -2.005247 4.593848 C 1.160687 -3.062872 2.904021 H 1.030479 -2.216617 2.210094 H 1.973580 -3.697906 2.548939 H 0.279772 -3.633702 2.934774 Methylamine-30water-NPT-pos-1_07100 FINAL SINGLE POINT ENERGY -95.743026666039 Magnitude (Debye) : 1.39280 N 1.424986 -2.512146 4.266628 H 2.231142 -1.858947 4.217978 H 0.616518 -2.008628 4.590679 C 1.162653 -3.062497 2.893591 H 1.041268 -2.230144 2.203747 H 1.980055 -3.686726 2.564209 H 0.271057 -3.625633 2.939389 Methylamine-30water-NPT-pos-1_07101 FINAL SINGLE POINT ENERGY -95.743647985156 Magnitude (Debye) : 1.38720 N 1.431487 -2.510942 4.263792 H 2.229882 -1.879730 4.240733 H 0.626064 -2.009646 4.585674 C 1.165163 -3.061099 2.883972 H 1.051927 -2.243085 2.195789 H 1.989013 -3.676407 2.581027 H 0.252884 -3.624047 2.944214 Methylamine-30water-NPT-pos-1_07102 FINAL SINGLE POINT ENERGY -95.742981711680 Magnitude (Debye) : 1.38091 N 1.438468 -2.510578 4.260798 H 2.224764 -1.900827 4.260635 H 0.632532 -2.007552 4.579698 C 1.167780 -3.059014 2.875622 H 1.061841 -2.252189 2.184049 H 2.001417 -3.669355 2.597791 H 0.231363 -3.625792 2.948456 Methylamine-30water-NPT-pos-1_07103 FINAL SINGLE POINT ENERGY -95.741610312624 Magnitude (Debye) : 1.37158 N 1.445285 -2.511432 4.257637 H 2.223544 -1.916502 4.276820 H 0.635944 -2.002614 4.573072 C 1.170107 -3.056616 2.868859 H 1.070631 -2.255606 2.167448 H 2.016852 -3.666811 2.613415 H 0.213339 -3.627293 2.951197 Methylamine-30water-NPT-pos-1_07104 FINAL SINGLE POINT ENERGY -95.741029331251 Magnitude (Debye) : 1.35932 N 1.451317 -2.513686 4.254311 H 2.232211 -1.922552 4.288875 H 0.637758 -1.995925 4.565585 C 1.171982 -3.054153 2.863786 H 1.078304 -2.253726 2.146760 H 2.033305 -3.668549 2.627330 H 0.204022 -3.625896 2.951644 Methylamine-30water-NPT-pos-1_07105 FINAL SINGLE POINT ENERGY -95.741401501705 Magnitude (Debye) : 1.34655 N 1.456321 -2.517157 4.250838 H 2.250772 -1.919243 4.296499 H 0.640103 -1.988827 4.556809 C 1.173510 -3.051697 2.860293 H 1.085215 -2.248905 2.124482 H 2.047776 -3.673252 2.639255 H 0.205997 -3.620353 2.949308 Methylamine-30water-NPT-pos-1_07106 FINAL SINGLE POINT ENERGY -95.741659456743 Magnitude (Debye) : 1.33716 N 1.460499 -2.521361 4.247257 H 2.273350 -1.911114 4.299209 H 0.644841 -1.982360 4.546466 C 1.175005 -3.049172 2.858149 H 1.091883 -2.244278 2.103908 H 2.057300 -3.679234 2.648953 H 0.218992 -3.610910 2.944084 Methylamine-30water-NPT-pos-1_07107 FINAL SINGLE POINT ENERGY -95.741490640062 Magnitude (Debye) : 1.33543 N 1.464254 -2.525762 4.243606 H 2.292413 -1.903899 4.296496 H 0.652883 -1.976963 4.534651 C 1.176914 -3.046412 2.857092 H 1.098827 -2.242518 2.088058 H 2.059861 -3.685086 2.656104 H 0.239926 -3.599260 2.936264 Methylamine-30water-NPT-pos-1_07108 FINAL SINGLE POINT ENERGY -95.741443406526 Magnitude (Debye) : 1.34464 N 1.467955 -2.529968 4.239906 H 2.302459 -1.901914 4.288134 H 0.663929 -1.972428 4.521881 C 1.179747 -3.043206 2.856885 H 1.106460 -2.245064 2.078941 H 2.054898 -3.690057 2.660291 H 0.263277 -3.588332 2.926459 Methylamine-30water-NPT-pos-1_07109 FINAL SINGLE POINT ENERGY -95.742130767249 Magnitude (Debye) : 1.36578 N 1.471823 -2.533792 4.236154 H 2.301472 -1.907050 4.274302 H 0.676613 -1.968047 4.508979 C 1.183957 -3.039364 2.857358 H 1.115037 -2.251820 2.077188 H 2.043441 -3.694223 2.661037 H 0.282349 -3.581579 2.915435 Methylamine-30water-NPT-pos-1_07110 FINAL SINGLE POINT ENERGY -95.743504372688 Magnitude (Debye) : 1.39686 N 1.475887 -2.537250 4.232347 H 2.291180 -1.918565 4.255566 H 0.689019 -1.962938 4.496867 C 1.189750 -3.034833 2.858436 H 1.124625 -2.261158 2.081932 H 2.027920 -3.698476 2.657884 H 0.291840 -3.581499 2.903857 Methylamine-30water-NPT-pos-1_07111 FINAL SINGLE POINT ENERGY -95.744508535256 Magnitude (Debye) : 1.43320 N 1.479946 -2.540531 4.228513 H 2.276837 -1.933173 4.232762 H 0.699425 -1.956498 4.486319 C 1.196903 -3.029841 2.860145 H 1.135084 -2.270171 2.090940 H 2.011598 -3.704281 2.650494 H 0.290556 -3.588032 2.892133 Methylamine-30water-NPT-pos-1_07112 FINAL SINGLE POINT ENERGY -95.744338912002 Magnitude (Debye) : 1.46864 N 1.483600 -2.543920 4.224726 H 2.266052 -1.945784 4.206818 H 0.706994 -1.948789 4.477764 C 1.204816 -3.024904 2.862568 H 1.146104 -2.275294 2.101120 H 1.997633 -3.713072 2.638815 H 0.281822 -3.598308 2.880497 Methylamine-30water-NPT-pos-1_07113 FINAL SINGLE POINT ENERGY -95.743805345593 Magnitude (Debye) : 1.49733 N 1.486445 -2.547637 4.221109 H 2.265598 -1.951751 4.178594 H 0.712054 -1.940611 4.471229 C 1.212778 -3.020681 2.865727 H 1.157320 -2.273400 2.109548 H 1.988025 -3.725417 2.623271 H 0.271191 -3.608078 2.869186 Methylamine-30water-NPT-pos-1_07114 FINAL SINGLE POINT ENERGY -95.743682249863 Magnitude (Debye) : 1.51545 N 1.488394 -2.551630 4.217788 H 2.277121 -1.950028 4.149050 H 0.715838 -1.933178 4.466425 C 1.220235 -3.017758 2.869465 H 1.168478 -2.263130 2.114769 H 1.983034 -3.740391 2.604897 H 0.263788 -3.613426 2.858521 Methylamine-30water-NPT-pos-1_07115 FINAL SINGLE POINT ENERGY -95.743325974379 Magnitude (Debye) : 1.52186 N 1.489784 -2.555543 4.214840 H 2.295997 -1.944029 4.119689 H 0.719856 -1.927645 4.462931 C 1.226881 -3.016495 2.873391 H 1.179526 -2.245622 2.117505 H 1.981459 -3.755698 2.585267 H 0.262869 -3.611751 2.848852 Methylamine-30water-NPT-pos-1_07116 FINAL SINGLE POINT ENERGY -95.742290816570 Magnitude (Debye) : 1.51849 N 1.491174 -2.558927 4.212273 H 2.314784 -1.939082 4.092606 H 0.725258 -1.924722 4.460375 C 1.232635 -3.016974 2.876968 H 1.190579 -2.224052 2.120143 H 1.981517 -3.768459 2.566213 H 0.269385 -3.602090 2.840476 Methylamine-30water-NPT-pos-1_07117 FINAL SINGLE POINT ENERGY -95.741150699352 Magnitude (Debye) : 1.51014 N 1.493083 -2.561460 4.210048 H 2.327219 -1.939534 4.070014 H 0.732425 -1.924492 4.458552 C 1.237582 -3.019025 2.879653 H 1.201798 -2.202345 2.125449 H 1.981694 -3.776163 2.549452 H 0.281956 -3.585136 2.833549 Methylamine-30water-NPT-pos-1_07118 FINAL SINGLE POINT ENERGY -95.740524534779 Magnitude (Debye) : 1.50287 N 1.495860 -2.563037 4.208116 H 2.330138 -1.947423 4.053722 H 0.740883 -1.926424 4.457478 C 1.241937 -3.022283 2.881028 H 1.213302 -2.183947 2.135431 H 1.981251 -3.777351 2.536256 H 0.296998 -3.563123 2.828019 Methylamine-30water-NPT-pos-1_07119 FINAL SINGLE POINT ENERGY -95.740349543095 Magnitude (Debye) : 1.50177 N 1.499637 -2.563780 4.206458 H 2.324000 -1.962202 4.044766 H 0.749503 -1.929578 4.457370 C 1.246003 -3.026262 2.880880 H 1.225126 -2.171101 2.150783 H 1.980392 -3.771973 2.527250 H 0.309218 -3.539451 2.823599 Methylamine-30water-NPT-pos-1_07120 FINAL SINGLE POINT ENERGY -95.740144072735 Magnitude (Debye) : 1.50892 N 1.504283 -2.564015 4.205110 H 2.312917 -1.980776 4.043206 H 0.756938 -1.932972 4.458539 C 1.250064 -3.030444 2.879210 H 1.237216 -2.164539 2.170770 H 1.980202 -3.761440 2.522336 H 0.313041 -3.517777 2.819849 Methylamine-30water-NPT-pos-1_07121 FINAL SINGLE POINT ENERGY -95.739682283279 Magnitude (Debye) : 1.52251 N 1.509407 -2.564222 4.204172 H 2.304085 -1.997960 4.048119 H 0.762183 -1.935975 4.461222 C 1.254214 -3.034421 2.876218 H 1.249428 -2.163433 2.193358 H 1.982401 -3.748407 2.520749 H 0.305116 -3.500629 2.816369 Methylamine-30water-NPT-pos-1_07122 FINAL SINGLE POINT ENERGY -95.739412300005 Magnitude (Debye) : 1.53745 N 1.514476 -2.564894 4.203776 H 2.305382 -2.008184 4.058084 H 0.765017 -1.938545 4.465439 C 1.258219 -3.037998 2.872237 H 1.261536 -2.165569 2.215511 H 1.988838 -3.736179 2.521318 H 0.286483 -3.488410 2.812985 Methylamine-30water-NPT-pos-1_07123 FINAL SINGLE POINT ENERGY -95.739717812655 Magnitude (Debye) : 1.54723 N 1.519137 -2.566309 4.204005 H 2.320697 -2.008710 4.072137 H 0.766103 -1.941156 4.470939 C 1.261614 -3.041202 2.867663 H 1.273271 -2.167867 2.233732 H 2.000694 -3.727730 2.522922 H 0.262289 -3.479736 2.809751 Methylamine-30water-NPT-pos-1_07124 FINAL SINGLE POINT ENERGY -95.739947708199 Magnitude (Debye) : 1.54652 N 1.523475 -2.568388 4.204847 H 2.346681 -2.001759 4.090272 H 0.766697 -1.944481 4.477281 C 1.263966 -3.044186 2.862857 H 1.284378 -2.167421 2.244912 H 2.017633 -3.724647 2.524971 H 0.239301 -3.472679 2.806803 Methylamine-30water-NPT-pos-1_07125 FINAL SINGLE POINT ENERGY -95.739561482644 Magnitude (Debye) : 1.53305 N 1.527886 -2.570824 4.206232 H 2.375092 -1.992816 4.112795 H 0.768138 -1.949067 4.483984 C 1.265103 -3.047091 2.858063 H 1.294665 -2.162819 2.247287 H 2.037474 -3.726647 2.527597 H 0.223382 -3.465755 2.804225 Methylamine-30water-NPT-pos-1_07126 FINAL SINGLE POINT ENERGY -95.739104117803 Magnitude (Debye) : 1.50815 N 1.532766 -2.573313 4.208074 H 2.397727 -1.987303 4.139482 H 0.771375 -1.955124 4.490670 C 1.265163 -3.049919 2.853371 H 1.303992 -2.154977 2.240994 H 2.056757 -3.732003 2.531388 H 0.218119 -3.458316 2.802001 Methylamine-30water-NPT-pos-1_07127 FINAL SINGLE POINT ENERGY -95.739331387830 Magnitude (Debye) : 1.47579 N 1.538333 -2.575684 4.210283 H 2.409410 -1.988658 4.169358 H 0.776689 -1.962455 4.497166 C 1.264529 -3.052487 2.848765 H 1.312241 -2.146765 2.227820 H 2.071842 -3.738488 2.536928 H 0.224346 -3.450588 2.800026 Methylamine-30water-NPT-pos-1_07128 FINAL SINGLE POINT ENERGY -95.740261983445 Magnitude (Debye) : 1.44110 N 1.544570 -2.577931 4.212759 H 2.408883 -1.997846 4.200932 H 0.783654 -1.970520 4.503540 C 1.263745 -3.054474 2.844209 H 1.319312 -2.141733 2.210384 H 2.079933 -3.744256 2.544440 H 0.240054 -3.443618 2.798129 Methylamine-30water-NPT-pos-1_07129 FINAL SINGLE POINT ENERGY -95.741102190473 Magnitude (Debye) : 1.40899 N 1.551220 -2.580213 4.215399 H 2.398920 -2.013357 4.232560 H 0.791315 -1.978615 4.510053 C 1.263445 -3.055509 2.839715 H 1.325162 -2.142818 2.191306 H 2.079703 -3.748366 2.553652 H 0.260614 -3.439176 2.796123 Methylamine-30water-NPT-pos-1_07130 FINAL SINGLE POINT ENERGY -95.741161708134 Magnitude (Debye) : 1.38298 N 1.557787 -2.582836 4.218097 H 2.386026 -2.031394 4.262849 H 0.798529 -1.986108 4.517021 C 1.264241 -3.055243 2.835374 H 1.329830 -2.151568 2.172656 H 2.071554 -3.751002 2.563817 H 0.279712 -3.439407 2.793868 Methylamine-30water-NPT-pos-1_07131 FINAL SINGLE POINT ENERGY -95.741075324749 Magnitude (Debye) : 1.36408 N 1.563623 -2.586170 4.220747 H 2.378844 -2.046829 4.290983 H 0.804382 -1.992618 4.524645 C 1.266546 -3.053433 2.831352 H 1.333459 -2.167851 2.155643 H 2.057559 -3.753480 2.573823 H 0.291537 -3.446051 2.791366 Methylamine-30water-NPT-pos-1_07132 FINAL SINGLE POINT ENERGY -95.742021694576 Magnitude (Debye) : 1.35058 N 1.568192 -2.590474 4.223261 H 2.384105 -2.055724 4.316632 H 0.808536 -1.998075 4.532878 C 1.270367 -3.050047 2.827872 H 1.336273 -2.189865 2.140468 H 2.041012 -3.757994 2.582390 H 0.293645 -3.459353 2.788852 Methylamine-30water-NPT-pos-1_07133 FINAL SINGLE POINT ENERGY -95.743355505047 Magnitude (Debye) : 1.33943 N 1.571393 -2.595690 4.225624 H 2.402031 -2.058173 4.339290 H 0.811341 -2.002644 4.541393 C 1.275274 -3.045344 2.825190 H 1.338566 -2.214407 2.126301 H 2.025488 -3.766931 2.588390 H 0.288240 -3.477495 2.786780 Methylamine-30water-NPT-pos-1_07134 FINAL SINGLE POINT ENERGY -95.743506802852 Magnitude (Debye) : 1.32782 N 1.573577 -2.601470 4.227910 H 2.426345 -2.058164 4.357833 H 0.813672 -2.006588 4.549675 C 1.280644 -3.039860 2.823555 H 1.340669 -2.237508 2.111561 H 2.013552 -3.781737 2.591213 H 0.280559 -3.497161 2.785680 Methylamine-30water-NPT-pos-1_07135 FINAL SINGLE POINT ENERGY -95.742527708574 Magnitude (Debye) : 1.31410 N 1.575244 -2.607383 4.230217 H 2.448805 -2.060637 4.370892 H 0.816563 -2.010136 4.557154 C 1.285967 -3.034299 2.823147 H 1.342914 -2.255559 2.094662 H 2.005812 -3.801875 2.591012 H 0.276078 -3.514737 2.785983 Methylamine-30water-NPT-pos-1_07136 FINAL SINGLE POINT ENERGY -95.741736341629 Magnitude (Debye) : 1.29796 N 1.576792 -2.613097 4.232597 H 2.463135 -2.069086 4.377485 H 0.820841 -2.013374 4.563344 C 1.290996 -3.029341 2.823988 H 1.345581 -2.266591 2.075130 H 2.001049 -3.824694 2.588615 H 0.278610 -3.527259 2.787927 Methylamine-30water-NPT-pos-1_07137 FINAL SINGLE POINT ENERGY -95.741941767047 Magnitude (Debye) : 1.28036 N 1.578421 -2.618445 4.235018 H 2.466539 -2.084768 4.377327 H 0.826875 -2.016163 4.567956 C 1.295723 -3.025473 2.825909 H 1.348865 -2.270928 2.054375 H 1.997261 -3.846380 2.585188 H 0.289592 -3.532897 2.791526 Methylamine-30water-NPT-pos-1_07138 FINAL SINGLE POINT ENERGY -95.742755350235 Magnitude (Debye) : 1.26334 N 1.580122 -2.623433 4.237367 H 2.460020 -2.106692 4.370931 H 0.834505 -2.018136 4.570941 C 1.300298 -3.022911 2.828603 H 1.352903 -2.270670 2.035438 H 1.992770 -3.863258 2.581851 H 0.307988 -3.531154 2.796592 Methylamine-30water-NPT-pos-1_07139 FINAL SINGLE POINT ENERGY -95.743131557811 Magnitude (Debye) : 1.25009 N 1.581672 -2.628234 4.239484 H 2.448345 -2.131792 4.359576 H 0.843149 -2.018755 4.572466 C 1.304965 -3.021626 2.831733 H 1.357820 -2.268471 2.021890 H 1.986862 -3.872773 2.579439 H 0.330417 -3.522921 2.802753 Methylamine-30water-NPT-pos-1_07140 FINAL SINGLE POINT ENERGY -95.742660181390 Magnitude (Debye) : 1.24471 N 1.582672 -2.633143 4.241204 H 2.439266 -2.155493 4.345085 H 0.852043 -2.017431 4.572802 C 1.310013 -3.021414 2.835032 H 1.363754 -2.266467 2.016679 H 1.979955 -3.873996 2.578377 H 0.351563 -3.510341 2.809490 Methylamine-30water-NPT-pos-1_07141 FINAL SINGLE POINT ENERGY -95.742444556168 Magnitude (Debye) : 1.25104 N 1.582728 -2.638446 4.242427 H 2.440597 -2.173363 4.329266 H 0.860570 -2.013660 4.572169 C 1.315695 -3.021968 2.838355 H 1.370853 -2.265681 2.021397 H 1.973488 -3.867776 2.578626 H 0.365352 -3.496240 2.816192 Methylamine-30water-NPT-pos-1_07142 FINAL SINGLE POINT ENERGY -95.743389452326 Magnitude (Debye) : 1.27149 N 1.581773 -2.644228 4.243171 H 2.455284 -2.183664 4.313264 H 0.868549 -2.007148 4.570607 C 1.322072 -3.022995 2.841682 H 1.379238 -2.265844 2.036000 H 1.969635 -3.856609 2.579704 H 0.367170 -3.483009 2.822237 Methylamine-30water-NPT-pos-1_07143 FINAL SINGLE POINT ENERGY -95.744412566942 Magnitude (Debye) : 1.30553 N 1.580227 -2.650291 4.243576 H 2.478959 -2.188415 4.297527 H 0.876355 -1.997932 4.567925 C 1.328868 -3.024333 2.845115 H 1.388986 -2.265448 2.058827 H 1.970792 -3.844123 2.580805 H 0.356284 -3.471472 2.827060 Methylamine-30water-NPT-pos-1_07144 FINAL SINGLE POINT ENERGY -95.744253539258 Magnitude (Debye) : 1.34882 N 1.578761 -2.656288 4.243841 H 2.503167 -2.191571 4.282363 H 0.884781 -1.986456 4.563755 C 1.335492 -3.026019 2.848825 H 1.400124 -2.262046 2.086939 H 1.978809 -3.834013 2.581078 H 0.336425 -3.460763 2.830155 Methylamine-30water-NPT-pos-1_07145 FINAL SINGLE POINT ENERGY -95.743298530054 Magnitude (Debye) : 1.39431 N 1.577969 -2.661895 4.244162 H 2.520201 -2.196648 4.268301 H 0.894742 -1.973513 4.557680 C 1.341271 -3.028260 2.852975 H 1.412654 -2.252951 2.116870 H 1.994089 -3.828631 2.580029 H 0.313925 -3.449289 2.831074 Methylamine-30water-NPT-pos-1_07146 FINAL SINGLE POINT ENERGY -95.742721960088 Magnitude (Debye) : 1.43504 N 1.578199 -2.666901 4.244700 H 2.525662 -2.205623 4.256037 H 0.906917 -1.960050 4.549398 C 1.345716 -3.031319 2.857610 H 1.426539 -2.236378 2.145771 H 2.015058 -3.828021 2.577806 H 0.295130 -3.435804 2.829446 Methylamine-30water-NPT-pos-1_07147 FINAL SINGLE POINT ENERGY -95.742895304031 Magnitude (Debye) : 1.46643 N 1.579530 -2.671239 4.245570 H 2.519104 -2.218764 4.246255 H 0.921485 -1.946904 4.538838 C 1.348647 -3.035362 2.862582 H 1.441639 -2.212622 2.172417 H 2.038495 -3.830150 2.575145 H 0.284671 -3.419914 2.825010 Methylamine-30water-NPT-pos-1_07148 FINAL SINGLE POINT ENERGY -95.743045330374 Magnitude (Debye) : 1.48719 N 1.581779 -2.674987 4.246852 H 2.504053 -2.234707 4.239470 H 0.937995 -1.934574 4.526210 C 1.350177 -3.040333 2.867579 H 1.457624 -2.184396 2.197339 H 2.060571 -3.832096 2.573013 H 0.284710 -3.402136 2.817637 Methylamine-30water-NPT-pos-1_07149 FINAL SINGLE POINT ENERGY -95.742210104142 Magnitude (Debye) : 1.49978 N 1.584519 -2.678365 4.248596 H 2.487622 -2.250685 4.235941 H 0.955424 -1.923132 4.511976 C 1.350651 -3.045933 2.872243 H 1.473975 -2.155991 2.221952 H 2.077943 -3.831319 2.572222 H 0.294697 -3.383788 2.807308 Methylamine-30water-NPT-pos-1_07150 FINAL SINGLE POINT ENERGY -95.740546507247 Magnitude (Debye) : 1.50992 N 1.587190 -2.681672 4.250837 H 2.478740 -2.263322 4.235662 H 0.972418 -1.912287 4.496757 C 1.350580 -3.051694 2.876290 H 1.490073 -2.131858 2.247473 H 2.088487 -3.826450 2.573169 H 0.311367 -3.366815 2.794069 Methylamine-30water-NPT-pos-1_07151 FINAL SINGLE POINT ENERGY -95.739193496893 Magnitude (Debye) : 1.52426 N 1.589367 -2.685136 4.253604 H 2.483955 -2.270447 4.238448 H 0.987700 -1.901607 4.481209 C 1.350563 -3.057072 2.879581 H 1.505331 -2.115452 2.274256 H 2.091658 -3.817610 2.575717 H 0.329206 -3.353506 2.777969 Methylamine-30water-NPT-pos-1_07152 FINAL SINGLE POINT ENERGY -95.738516943859 Magnitude (Debye) : 1.54736 N 1.591051 -2.688766 4.256928 H 2.503028 -2.272876 4.244031 H 1.000491 -1.890832 4.465908 C 1.351154 -3.061548 2.882133 H 1.519291 -2.108601 2.301646 H 2.088567 -3.806446 2.579173 H 0.341941 -3.345969 2.759082 Methylamine-30water-NPT-pos-1_07153 FINAL SINGLE POINT ENERGY -95.737924435837 Magnitude (Debye) : 1.57957 N 1.592635 -2.692343 4.260851 H 2.529221 -2.274019 4.252042 H 1.010759 -1.880149 4.451297 C 1.352632 -3.064730 2.884077 H 1.531703 -2.111249 2.328081 H 2.081773 -3.795897 2.582376 H 0.345234 -3.345373 2.737715 Methylamine-30water-NPT-pos-1_07154 FINAL SINGLE POINT ENERGY -95.737086008098 Magnitude (Debye) : 1.61679 N 1.594595 -2.695565 4.265414 H 2.553898 -2.277687 4.261922 H 1.019131 -1.870256 4.437734 C 1.354843 -3.066461 2.885598 H 1.542569 -2.121417 2.351284 H 2.074620 -3.789546 2.583969 H 0.339097 -3.351392 2.714776 Methylamine-30water-NPT-pos-1_07155 FINAL SINGLE POINT ENERGY -95.736288066898 Magnitude (Debye) : 1.65208 N 1.597242 -2.698174 4.270643 H 2.570432 -2.286444 4.272939 H 1.026563 -1.862127 4.425591 C 1.357285 -3.066895 2.886866 H 1.552186 -2.135430 2.368509 H 2.070016 -3.790422 2.582900 H 0.327777 -3.362324 2.691916 Methylamine-30water-NPT-pos-1_07156 FINAL SINGLE POINT ENERGY -95.736110504716 Magnitude (Debye) : 1.67815 N 1.600653 -2.700025 4.276513 H 2.575733 -2.301149 4.284292 H 1.033940 -1.856612 4.415327 C 1.359431 -3.066488 2.888001 H 1.561094 -2.148692 2.376992 H 2.069086 -3.799620 2.578989 H 0.317257 -3.375814 2.671205 Methylamine-30water-NPT-pos-1_07157 FINAL SINGLE POINT ENERGY -95.736814401524 Magnitude (Debye) : 1.68956 N 1.604669 -2.701109 4.282928 H 2.570526 -2.321065 4.295257 H 1.041771 -1.854046 4.407482 C 1.360993 -3.065862 2.889031 H 1.569839 -2.157266 2.374734 H 2.070696 -3.815653 2.573157 H 0.312688 -3.389576 2.654612 Methylamine-30water-NPT-pos-1_07158 FINAL SINGLE POINT ENERGY -95.737900132905 Magnitude (Debye) : 1.68404 N 1.608910 -2.701574 4.289707 H 2.559262 -2.344093 4.305320 H 1.050062 -1.854036 4.402609 C 1.361996 -3.065549 2.889879 H 1.578598 -2.159714 2.361423 H 2.072266 -3.835121 2.567096 H 0.317023 -3.401825 2.643613 Methylamine-30water-NPT-pos-1_07159 FINAL SINGLE POINT ENERGY -95.738653039262 Magnitude (Debye) : 1.66317 N 1.612808 -2.701696 4.296596 H 2.549435 -2.367223 4.314305 H 1.058371 -1.855485 4.401179 C 1.362719 -3.065797 2.890387 H 1.586941 -2.157854 2.338865 H 2.071167 -3.854113 2.562638 H 0.330597 -3.411485 2.638987 Methylamine-30water-NPT-pos-1_07160 FINAL SINGLE POINT ENERGY -95.739182885213 Magnitude (Debye) : 1.63216 N 1.615767 -2.701800 4.303292 H 2.549096 -2.387527 4.322385 H 1.066056 -1.856871 4.403499 C 1.363600 -3.066546 2.890393 H 1.593985 -2.155680 2.310463 H 2.065767 -3.869435 2.561240 H 0.351113 -3.418299 2.640740 Methylamine-30water-NPT-pos-1_07161 FINAL SINGLE POINT ENERGY -95.739953041787 Magnitude (Debye) : 1.59848 N 1.617478 -2.702108 4.309494 H 2.562268 -2.403642 4.329934 H 1.072633 -1.856708 4.409655 C 1.365139 -3.067529 2.889814 H 1.598801 -2.157436 2.280152 H 2.055869 -3.879300 2.563710 H 0.373906 -3.422859 2.648125 Methylamine-30water-NPT-pos-1_07162 FINAL SINGLE POINT ENERGY -95.740651677471 Magnitude (Debye) : 1.56971 N 1.618127 -2.702648 4.314951 H 2.585806 -2.416416 4.337262 H 1.078128 -1.854080 4.419480 C 1.367799 -3.068391 2.888697 H 1.600757 -2.166159 2.251463 H 2.042727 -3.883615 2.570128 H 0.392789 -3.426428 2.659850 Methylamine-30water-NPT-pos-1_07163 FINAL SINGLE POINT ENERGY -95.741026418969 Magnitude (Debye) : 1.55115 N 1.618251 -2.703285 4.319491 H 2.611564 -2.427826 4.344449 H 1.083201 -1.849015 4.432542 C 1.371851 -3.068798 2.887195 H 1.599672 -2.183027 2.226955 H 2.028787 -3.883967 2.579888 H 0.401972 -3.430350 2.674578 Methylamine-30water-NPT-pos-1_07164 FINAL SINGLE POINT ENERGY -95.741527694149 Magnitude (Debye) : 1.54403 N 1.618403 -2.703817 4.323026 H 2.631234 -2.439467 4.351320 H 1.088968 -1.842489 4.448180 C 1.377189 -3.068547 2.885525 H 1.595841 -2.207220 2.207902 H 2.017155 -3.883280 2.591886 H 0.398706 -3.435145 2.691511 Methylamine-30water-NPT-pos-1_07165 FINAL SINGLE POINT ENERGY -95.742327271967 Magnitude (Debye) : 1.54532 N 1.618963 -2.704052 4.325531 H 2.639509 -2.451889 4.357512 H 1.096580 -1.836042 4.465587 C 1.383280 -3.067676 2.883929 H 1.589999 -2.236021 2.194097 H 2.010746 -3.884970 2.604873 H 0.384830 -3.439985 2.710575 Methylamine-30water-NPT-pos-1_07166 FINAL SINGLE POINT ENERGY -95.743043716654 Magnitude (Debye) : 1.54906 N 1.620087 -2.703859 4.327018 H 2.635096 -2.464650 4.362625 H 1.106789 -1.831182 4.483924 C 1.389352 -3.066505 2.882687 H 1.583249 -2.265179 2.183833 H 2.011225 -3.891571 2.617940 H 0.365726 -3.443117 2.731982 Methylamine-30water-NPT-pos-1_07167 FINAL SINGLE POINT ENERGY -95.743250313066 Magnitude (Debye) : 1.54864 N 1.621712 -2.703207 4.327515 H 2.620777 -2.476586 4.366405 H 1.119633 -1.828844 4.502415 C 1.394694 -3.065589 2.882108 H 1.576877 -2.289784 2.174323 H 2.018242 -3.903477 2.630861 H 0.347728 -3.442819 2.755652 Methylamine-30water-NPT-pos-1_07168 FINAL SINGLE POINT ENERGY -95.742886975938 Magnitude (Debye) : 1.53896 N 1.623563 -2.702177 4.327043 H 2.603003 -2.486123 4.368908 H 1.134335 -1.829052 4.520386 C 1.398864 -3.065542 2.882469 H 1.572016 -2.305835 2.162889 H 2.029558 -3.918707 2.644011 H 0.335980 -3.438090 2.780965 Methylamine-30water-NPT-pos-1_07169 FINAL SINGLE POINT ENERGY -95.742481709980 Magnitude (Debye) : 1.51771 N 1.625240 -2.700942 4.325609 H 2.590341 -2.491721 4.370567 H 1.149421 -1.830889 4.537271 C 1.401728 -3.066792 2.883903 H 1.569278 -2.311924 2.148581 H 2.041995 -3.933893 2.657944 H 0.333386 -3.428878 2.806824 Methylamine-30water-NPT-pos-1_07170 FINAL SINGLE POINT ENERGY -95.742674499638 Magnitude (Debye) : 1.48574 N 1.626442 -2.699687 4.323229 H 2.589784 -2.492572 4.372034 H 1.163085 -1.832810 4.552581 C 1.403416 -3.069412 2.886349 H 1.568637 -2.309817 2.133012 H 2.052542 -3.945684 2.672979 H 0.340250 -3.416051 2.831841 Methylamine-30water-NPT-pos-1_07171 FINAL SINGLE POINT ENERGY -95.743142868163 Magnitude (Debye) : 1.44699 N 1.627248 -2.698506 4.319958 H 2.602384 -2.489265 4.373827 H 1.173725 -1.833287 4.565829 C 1.404246 -3.073138 2.889604 H 1.569646 -2.303361 2.119596 H 2.059104 -3.951807 2.688991 H 0.354232 -3.401276 2.854530 Methylamine-30water-NPT-pos-1_07172 FINAL SINGLE POINT ENERGY -95.742850951941 Magnitude (Debye) : 1.40801 N 1.628141 -2.697348 4.315930 H 2.622608 -2.483631 4.376059 H 1.180449 -1.831563 4.576409 C 1.404655 -3.077502 2.893439 H 1.571767 -2.296729 2.111964 H 2.060843 -3.951589 2.705413 H 0.370596 -3.386823 2.873517 Methylamine-30water-NPT-pos-1_07173 FINAL SINGLE POINT ENERGY -95.741790598075 Magnitude (Debye) : 1.37627 N 1.629736 -2.696048 4.311369 H 2.642231 -2.477772 4.378438 H 1.183263 -1.828079 4.583528 C 1.405097 -3.081962 2.897678 H 1.574582 -2.293129 2.112712 H 2.058239 -3.946102 2.721318 H 0.383188 -3.375158 2.887721 Methylamine-30water-NPT-pos-1_07174 FINAL SINGLE POINT ENERGY -95.741149149449 Magnitude (Debye) : 1.35770 N 1.632489 -2.694396 4.306553 H 2.654474 -2.473193 4.380426 H 1.182867 -1.824259 4.586281 C 1.405866 -3.086023 2.902222 H 1.577864 -2.294216 2.122828 H 2.052950 -3.938008 2.735553 H 0.386583 -3.368262 2.896466 Methylamine-30water-NPT-pos-1_07175 FINAL SINGLE POINT ENERGY -95.741715710054 Magnitude (Debye) : 1.35434 N 1.636584 -2.692209 4.301761 H 2.655992 -2.470466 4.381417 H 1.180218 -1.821828 4.583881 C 1.406914 -3.089337 2.907054 H 1.581586 -2.299927 2.141527 H 2.047379 -3.931008 2.746916 H 0.378783 -3.366916 2.899494 Methylamine-30water-NPT-pos-1_07176 FINAL SINGLE POINT ENERGY -95.742936942237 Magnitude (Debye) : 1.36325 N 1.641926 -2.689394 4.297240 H 2.647369 -2.469251 4.380935 H 1.176103 -1.822064 4.575941 C 1.407820 -3.091813 2.912234 H 1.585929 -2.308522 2.166308 H 2.043847 -3.928756 2.754406 H 0.362388 -3.370493 2.896945 Methylamine-30water-NPT-pos-1_07177 FINAL SINGLE POINT ENERGY -95.743594970107 Magnitude (Debye) : 1.37730 N 1.648165 -2.685991 4.293175 H 2.633006 -2.468423 4.378817 H 1.170869 -1.825296 4.562652 C 1.408013 -3.093679 2.917873 H 1.591291 -2.316869 2.193248 H 2.043526 -3.933384 2.757518 H 0.343087 -3.377446 2.889371 Methylamine-30water-NPT-pos-1_07178 FINAL SINGLE POINT ENERGY -95.743240626839 Magnitude (Debye) : 1.38829 N 1.654745 -2.682175 4.289681 H 2.620293 -2.466288 4.375306 H 1.164362 -1.830734 4.544777 C 1.407058 -3.095442 2.924068 H 1.598189 -2.321261 2.217800 H 2.045780 -3.944467 2.756404 H 0.326974 -3.385995 2.877711 Methylamine-30water-NPT-pos-1_07179 FINAL SINGLE POINT ENERGY -95.742790988511 Magnitude (Debye) : 1.39046 N 1.661068 -2.678201 4.286810 H 2.617039 -2.461091 4.370904 H 1.156094 -1.836676 4.523483 C 1.404808 -3.097692 2.930794 H 1.606978 -2.318946 2.236228 H 2.048492 -3.959272 2.751804 H 0.318596 -3.394594 2.863198 Methylamine-30water-NPT-pos-1_07180 FINAL SINGLE POINT ENERGY -95.743125167800 Magnitude (Debye) : 1.38224 N 1.666779 -2.674295 4.284591 H 2.627084 -2.451877 4.365960 H 1.145637 -1.841087 4.500068 C 1.401419 -3.100838 2.937814 H 1.617447 -2.309747 2.247085 H 2.049107 -3.974063 2.744774 H 0.320112 -3.402144 2.847202 Methylamine-30water-NPT-pos-1_07181 FINAL SINGLE POINT ENERGY -95.743470204011 Magnitude (Debye) : 1.36638 N 1.671940 -2.670548 4.283071 H 2.647430 -2.439078 4.360347 H 1.133142 -1.842427 4.475688 C 1.397288 -3.104963 2.944691 H 1.628635 -2.296454 2.251559 H 2.045662 -3.985482 2.736415 H 0.331068 -3.408081 2.831056 Methylamine-30water-NPT-pos-1_07182 FINAL SINGLE POINT ENERGY -95.742648859118 Magnitude (Debye) : 1.34958 N 1.676884 -2.666902 4.282324 H 2.670270 -2.424128 4.353600 H 1.119695 -1.840323 4.451215 C 1.392978 -3.109853 2.950923 H 1.639080 -2.283546 2.252402 H 2.037354 -3.991441 2.727671 H 0.348459 -3.412435 2.815884 Methylamine-30water-NPT-pos-1_07183 FINAL SINGLE POINT ENERGY -95.740784390235 Magnitude (Debye) : 1.34125 N 1.681910 -2.663201 4.282412 H 2.687550 -2.408546 4.345269 H 1.107232 -1.835672 4.427284 C 1.389121 -3.115125 2.956082 H 1.647278 -2.275377 2.252475 H 2.024717 -3.991497 2.719214 H 0.367116 -3.415801 2.802450 Methylamine-30water-NPT-pos-1_07184 FINAL SINGLE POINT ENERGY -95.739046029475 Magnitude (Debye) : 1.35069 N 1.687112 -2.659271 4.283344 H 2.694039 -2.393306 4.335103 H 1.098004 -1.830099 4.404458 C 1.386281 -3.120331 2.959905 H 1.652067 -2.274946 2.253818 H 2.009536 -3.986921 2.711355 H 0.380864 -3.419097 2.791151 Methylamine-30water-NPT-pos-1_07185 FINAL SINGLE POINT ENERGY -95.738467162980 Magnitude (Debye) : 1.38338 N 1.692363 -2.654996 4.285059 H 2.688422 -2.378617 4.323081 H 1.093861 -1.825162 4.383399 C 1.384782 -3.125060 2.962295 H 1.652818 -2.283385 2.257287 H 1.994527 -3.980470 2.704036 H 0.384674 -3.423033 2.782258 Methylamine-30water-NPT-pos-1_07186 FINAL SINGLE POINT ENERGY -95.738906355170 Magnitude (Debye) : 1.43824 N 1.697350 -2.650373 4.287434 H 2.673402 -2.363899 4.309393 H 1.095659 -1.821710 4.364925 C 1.384557 -3.129057 2.963305 H 1.649521 -2.299865 2.262464 H 1.982706 -3.975748 2.696961 H 0.377006 -3.427542 2.776345 Methylamine-30water-NPT-pos-1_07187 FINAL SINGLE POINT ENERGY -95.739314725250 Magnitude (Debye) : 1.50721 N 1.701641 -2.645550 4.290303 H 2.655160 -2.347858 4.294367 H 1.102936 -1.819530 4.349925 C 1.385171 -3.132327 2.963096 H 1.642794 -2.321684 2.267651 H 1.976429 -3.976007 2.689917 H 0.360510 -3.431678 2.774456 Methylamine-30water-NPT-pos-1_07188 FINAL SINGLE POINT ENERGY -95.739227717679 Magnitude (Debye) : 1.57787 N 1.704799 -2.640790 4.293475 H 2.641466 -2.328849 4.278327 H 1.113935 -1.817332 4.339190 C 1.386037 -3.135170 2.961921 H 1.633801 -2.344653 2.270038 H 1.976447 -3.982772 2.683176 H 0.340487 -3.434136 2.777792 Methylamine-30water-NPT-pos-1_07189 FINAL SINGLE POINT ENERGY -95.739301134609 Magnitude (Debye) : 1.63778 N 1.706614 -2.636367 4.296753 H 2.637919 -2.305873 4.261497 H 1.126038 -1.813133 4.333235 C 1.386657 -3.138099 2.960083 H 1.623969 -2.364086 2.266362 H 1.981591 -3.995130 2.677668 H 0.322543 -3.433895 2.787220 Methylamine-30water-NPT-pos-1_07190 FINAL SINGLE POINT ENERGY -95.740050040959 Magnitude (Debye) : 1.67841 N 1.707290 -2.632409 4.299927 H 2.644400 -2.279729 4.244156 H 1.136626 -1.805124 4.332197 C 1.386763 -3.141620 2.957864 H 1.614469 -2.376523 2.254273 H 1.989343 -4.010260 2.674732 H 0.310930 -3.430576 2.802971 Methylamine-30water-NPT-pos-1_07191 FINAL SINGLE POINT ENERGY -95.741049793418 Magnitude (Debye) : 1.69686 N 1.707346 -2.628815 4.302772 H 2.655488 -2.253059 4.226895 H 1.144027 -1.792785 4.335827 C 1.386338 -3.145989 2.955428 H 1.605720 -2.381379 2.233829 H 1.996862 -4.024700 2.675624 H 0.307773 -3.424500 2.824579 Methylamine-30water-NPT-pos-1_07192 FINAL SINGLE POINT ENERGY -95.741650023843 Magnitude (Debye) : 1.69577 N 1.707324 -2.625298 4.305058 H 2.664227 -2.229110 4.210613 H 1.147990 -1.777532 4.343561 C 1.385564 -3.151104 2.952805 H 1.597342 -2.381152 2.207853 H 2.001853 -4.035539 2.681119 H 0.312835 -3.416605 2.850981 Methylamine-30water-NPT-pos-1_07193 FINAL SINGLE POINT ENERGY -95.741687650111 Magnitude (Debye) : 1.68199 N 1.707575 -2.621501 4.306576 H 2.665442 -2.210466 4.196246 H 1.149372 -1.762333 4.354617 C 1.384743 -3.156579 2.949963 H 1.588569 -2.379966 2.180750 H 2.003043 -4.041150 2.691335 H 0.323565 -3.408329 2.880686 Methylamine-30water-NPT-pos-1_07194 FINAL SINGLE POINT ENERGY -95.741457453774 Magnitude (Debye) : 1.66399 N 1.708220 -2.617123 4.307155 H 2.657135 -2.198391 4.184493 H 1.149345 -1.750565 4.368098 C 1.384205 -3.161884 2.946908 H 1.578722 -2.381764 2.156852 H 2.000378 -4.041528 2.705733 H 0.335573 -3.401407 2.912025 Methylamine-30water-NPT-pos-1_07195 FINAL SINGLE POINT ENERGY -95.741306530602 Magnitude (Debye) : 1.64872 N 1.709173 -2.612014 4.306685 H 2.640795 -2.192601 4.175636 H 1.148671 -1.744857 4.383107 C 1.384191 -3.166469 2.943738 H 1.567454 -2.389214 2.139306 H 1.994999 -4.038320 2.723235 H 0.343869 -3.397539 2.943428 Methylamine-30water-NPT-pos-1_07196 FINAL SINGLE POINT ENERGY -95.741261368508 Magnitude (Debye) : 1.63890 N 1.710188 -2.606239 4.305125 H 2.621184 -2.191246 4.169442 H 1.147308 -1.746360 4.398865 C 1.384710 -3.169877 2.940652 H 1.554797 -2.403301 2.129577 H 1.988983 -4.034505 2.742450 H 0.344894 -3.397949 2.973601 Methylamine-30water-NPT-pos-1_07197 FINAL SINGLE POINT ENERGY -95.741201558093 Magnitude (Debye) : 1.63201 N 1.710916 -2.600064 4.302501 H 2.605345 -2.191225 4.165203 H 1.144341 -1.754499 4.414796 C 1.385466 -3.171851 2.937951 H 1.541133 -2.423264 2.127279 H 1.984698 -4.033519 2.761995 H 0.338297 -3.403042 3.001456 Methylamine-30water-NPT-pos-1_07198 FINAL SINGLE POINT ENERGY -95.741258303007 Magnitude (Debye) : 1.62161 N 1.711066 -2.593872 4.298874 H 2.599948 -2.189260 4.162052 H 1.138209 -1.767168 4.430570 C 1.385940 -3.172442 2.936033 H 1.527124 -2.446684 2.130127 H 1.983824 -4.037855 2.780841 H 0.327017 -3.412397 3.025932 Methylamine-30water-NPT-pos-1_07199 FINAL SINGLE POINT ENERGY -95.741499442710 Magnitude (Debye) : 1.60061 N 1.710632 -2.587990 4.294293 H 2.607388 -2.183579 4.159539 H 1.127255 -1.781434 4.446050 C 1.385619 -3.172055 2.935364 H 1.513622 -2.469818 2.134177 H 1.986510 -4.047766 2.798478 H 0.315618 -3.425083 3.045966 Methylamine-30water-NPT-pos-1_07200 FINAL SINGLE POINT ENERGY -95.741656454350 Magnitude (Debye) : 1.56454 N 1.709962 -2.582543 4.288780 H 2.623836 -2.174769 4.157917 H 1.110551 -1.794719 4.461122 C 1.384184 -3.171349 2.936400 H 1.501475 -2.488548 2.134761 H 1.991323 -4.061041 2.814781 H 0.308312 -3.440017 3.060668 Methylamine-30water-NPT-pos-1_07201 FINAL SINGLE POINT ENERGY -95.741835945707 Magnitude (Debye) : 1.51306 N 1.709545 -2.577443 4.282373 H 2.641578 -2.164843 4.157768 H 1.088676 -1.805964 4.475432 C 1.381567 -3.170990 2.939441 H 1.491244 -2.500032 2.128380 H 1.996045 -4.074055 2.829719 H 0.307710 -3.456224 3.069518 Methylamine-30water-NPT-pos-1_07202 FINAL SINGLE POINT ENERGY -95.742392396130 Magnitude (Debye) : 1.44920 N 1.709710 -2.572478 4.275169 H 2.653064 -2.155690 4.159427 H 1.063874 -1.815957 4.488240 C 1.377923 -3.171381 2.944466 H 1.482991 -2.504218 2.114685 H 1.998682 -4.083239 2.843139 H 0.314326 -3.472984 3.072483 Methylamine-30water-NPT-pos-1_07203 FINAL SINGLE POINT ENERGY -95.743205794273 Magnitude (Debye) : 1.37810 N 1.710501 -2.567420 4.267331 H 2.653575 -2.148175 4.162719 H 1.039380 -1.826581 4.498535 C 1.373563 -3.172558 2.951100 H 1.476305 -2.503817 2.096797 H 1.998147 -4.086158 2.854716 H 0.326537 -3.489940 3.070033 Methylamine-30water-NPT-pos-1_07204 FINAL SINGLE POINT ENERGY -95.743838579559 Magnitude (Debye) : 1.30683 N 1.711687 -2.562136 4.259067 H 2.642279 -2.141848 4.166976 H 1.018315 -1.839629 4.505399 C 1.368879 -3.174284 2.958753 H 1.470565 -2.502731 2.079621 H 1.994542 -4.082031 2.864001 H 0.340893 -3.507148 3.063088 Methylamine-30water-NPT-pos-1_07205 FINAL SINGLE POINT ENERGY -95.743932043151 Magnitude (Debye) : 1.24410 N 1.712833 -2.556655 4.250608 H 2.622406 -2.134888 4.171163 H 1.002706 -1.855924 4.508377 C 1.364261 -3.176195 2.966808 H 1.465174 -2.504360 2.067764 H 1.989160 -4.071856 2.870504 H 0.352925 -3.524994 3.052880 Methylamine-30water-NPT-pos-1_07206 FINAL SINGLE POINT ENERGY -95.743544623139 Magnitude (Debye) : 1.19871 N 1.713388 -2.551188 4.242186 H 2.600551 -2.124278 4.174044 H 0.992900 -1.874904 4.507714 C 1.359976 -3.177933 2.974742 H 1.459679 -2.510703 2.064260 H 1.984252 -4.058172 2.873764 H 0.358622 -3.543854 3.040735 Methylamine-30water-NPT-pos-1_07207 FINAL SINGLE POINT ENERGY -95.743365583361 Magnitude (Debye) : 1.17698 N 1.712875 -2.546071 4.234012 H 2.584191 -2.106709 4.174418 H 0.987376 -1.894606 4.504405 C 1.356071 -3.179261 2.982172 H 1.453789 -2.522119 2.070091 H 1.982495 -4.044412 2.873443 H 0.356151 -3.563583 3.027911 Methylamine-30water-NPT-pos-1_07208 FINAL SINGLE POINT ENERGY -95.743743138474 Magnitude (Debye) : 1.18065 N 1.711167 -2.541600 4.226267 H 2.577326 -2.080471 4.171376 H 0.983090 -1.912031 4.500027 C 1.352363 -3.180177 2.988865 H 1.447373 -2.537375 2.084088 H 1.986108 -4.033764 2.869443 H 0.346722 -3.583196 3.015564 Methylamine-30water-NPT-pos-1_07209 FINAL SINGLE POINT ENERGY -95.743834931918 Magnitude (Debye) : 1.20580 N 1.708631 -2.537858 4.219120 H 2.577555 -2.047031 4.164418 H 0.976590 -1.924097 4.496252 C 1.348575 -3.180976 2.994720 H 1.440448 -2.553815 2.103012 H 1.995897 -4.027898 2.862070 H 0.333881 -3.601099 3.004807 Methylamine-30water-NPT-pos-1_07210 FINAL SINGLE POINT ENERGY -95.742868536119 Magnitude (Debye) : 1.24382 N 1.705869 -2.534670 4.212766 H 2.578063 -2.010409 4.153369 H 0.965749 -1.929029 4.494135 C 1.344504 -3.182210 2.999747 H 1.433161 -2.567772 2.121995 H 2.010780 -4.026330 2.852115 H 0.321855 -3.615681 2.996715 Methylamine-30water-NPT-pos-1_07211 FINAL SINGLE POINT ENERGY -95.741421874086 Magnitude (Debye) : 1.28463 N 1.703320 -2.531686 4.207445 H 2.572014 -1.975089 4.138270 H 0.951061 -1.927359 4.493572 C 1.340108 -3.184511 3.003999 H 1.425683 -2.575491 2.135789 H 2.028187 -4.026888 2.840755 H 0.314088 -3.625859 2.992212 Methylamine-30water-NPT-pos-1_07212 FINAL SINGLE POINT ENERGY -95.740698214444 Magnitude (Debye) : 1.32047 N 1.701090 -2.528518 4.203396 H 2.555369 -1.944391 4.119313 H 0.935298 -1.921631 4.493441 C 1.335510 -3.188336 3.007457 H 1.418027 -2.574593 2.140850 H 2.045015 -4.026836 2.829287 H 0.312410 -3.631358 2.991938 Methylamine-30water-NPT-pos-1_07213 FINAL SINGLE POINT ENERGY -95.741083280223 Magnitude (Debye) : 1.34791 N 1.699002 -2.524880 4.200787 H 2.527672 -1.919747 4.096776 H 0.921874 -1.915114 4.492307 C 1.330953 -3.193771 3.009923 H 1.409897 -2.565318 2.137137 H 2.058555 -4.023896 2.818827 H 0.316734 -3.632770 2.996157 Methylamine-30water-NPT-pos-1_07214 FINAL SINGLE POINT ENERGY -95.741801127897 Magnitude (Debye) : 1.36863 N 1.696727 -2.520687 4.199673 H 2.491832 -1.900476 4.070893 H 0.913230 -1.910551 4.489129 C 1.326762 -3.200504 3.011062 H 1.400735 -2.550453 2.127990 H 2.067080 -4.016849 2.810105 H 0.325075 -3.631508 3.004739 Methylamine-30water-NPT-pos-1_07215 FINAL SINGLE POINT ENERGY -95.741990769698 Magnitude (Debye) : 1.38893 N 1.693901 -2.516097 4.199988 H 2.453285 -1.883942 4.041692 H 0.909927 -1.909457 4.483658 C 1.323269 -3.207938 3.010558 H 1.389927 -2.534033 2.118240 H 2.070133 -4.005790 2.803375 H 0.333927 -3.629607 3.017230 Methylamine-30water-NPT-pos-1_07216 FINAL SINGLE POINT ENERGY -95.741712199047 Magnitude (Debye) : 1.41700 N 1.690263 -2.511452 4.201576 H 2.418205 -1.866566 4.008991 H 0.910410 -1.911863 4.476521 C 1.320716 -3.215368 3.008257 H 1.376996 -2.519912 2.112245 H 2.068630 -3.992170 2.798408 H 0.339264 -3.629285 3.032980 Methylamine-30water-NPT-pos-1_07217 FINAL SINGLE POINT ENERGY -95.741596385314 Magnitude (Debye) : 1.45860 N 1.685837 -2.507118 4.204200 H 2.390756 -1.845996 3.972880 H 0.911321 -1.916405 4.469058 C 1.319127 -3.222139 3.004220 H 1.361681 -2.510903 2.112824 H 2.064741 -3.978622 2.794563 H 0.338198 -3.632257 3.051256 Methylamine-30water-NPT-pos-1_07218 FINAL SINGLE POINT ENERGY -95.741720095816 Magnitude (Debye) : 1.51374 N 1.681003 -2.503296 4.207531 H 2.371031 -1.823124 3.934559 H 0.908504 -1.920888 4.462879 C 1.318217 -3.227773 2.998722 H 1.343939 -2.508417 2.120895 H 2.061396 -3.968416 2.790959 H 0.330538 -3.639111 3.071232 Methylamine-30water-NPT-pos-1_07219 FINAL SINGLE POINT ENERGY -95.741667603610 Magnitude (Debye) : 1.57629 N 1.676320 -2.499959 4.211178 H 2.355748 -1.801797 3.896668 H 0.898750 -1.923451 4.459194 C 1.317464 -3.232070 2.992222 H 1.323911 -2.512298 2.135409 H 2.061269 -3.964408 2.786796 H 0.319029 -3.649252 3.091885 Methylamine-30water-NPT-pos-1_07220 FINAL SINGLE POINT ENERGY -95.741137125339 Magnitude (Debye) : 1.63658 N 1.672202 -2.496914 4.214774 H 2.340843 -1.786498 3.862602 H 0.881555 -1.923827 4.458229 C 1.316330 -3.235170 2.985321 H 1.301870 -2.520756 2.153388 H 2.065514 -3.967762 2.781721 H 0.308024 -3.661427 3.111978 Methylamine-30water-NPT-pos-1_07221 FINAL SINGLE POINT ENERGY -95.740043749338 Magnitude (Debye) : 1.68546 N 1.668742 -2.493923 4.218030 H 2.323539 -1.780192 3.835422 H 0.859517 -1.923640 4.459175 C 1.314470 -3.237524 2.978691 H 1.278134 -2.530524 2.170252 H 2.073074 -3.977251 2.775970 H 0.301699 -3.674386 3.130210 Methylamine-30water-NPT-pos-1_07222 FINAL SINGLE POINT ENERGY -95.738780978872 Magnitude (Debye) : 1.71729 N 1.665730 -2.490830 4.220758 H 2.303194 -1.783284 3.817000 H 0.836989 -1.925453 4.460731 C 1.311806 -3.239750 2.972982 H 1.252980 -2.537680 2.180871 H 2.081214 -3.989735 2.770165 H 0.302803 -3.687306 3.145454 Methylamine-30water-NPT-pos-1_07223 FINAL SINGLE POINT ENERGY -95.738054317120 Magnitude (Debye) : 1.73024 N 1.662790 -2.487671 4.222862 H 2.281421 -1.793396 3.807555 H 0.818174 -1.931481 4.461753 C 1.308469 -3.242377 2.968667 H 1.226672 -2.539351 2.181565 H 2.086819 -4.001420 2.764929 H 0.312101 -3.699971 3.156959 Methylamine-30water-NPT-pos-1_07224 FINAL SINGLE POINT ENERGY -95.737945540509 Magnitude (Debye) : 1.72501 N 1.659492 -2.484714 4.224326 H 2.261811 -1.805732 3.805557 H 0.805740 -1.942761 4.461662 C 1.304693 -3.245594 2.965886 H 1.199675 -2.535479 2.172060 H 2.087574 -4.009037 2.760598 H 0.328257 -3.712810 3.164487 Methylamine-30water-NPT-pos-1_07225 FINAL SINGLE POINT ENERGY -95.738018203643 Magnitude (Debye) : 1.70404 N 1.655475 -2.482410 4.225192 H 2.248939 -1.814332 3.808282 H 0.800134 -1.958848 4.460582 C 1.300742 -3.249188 2.964448 H 1.172827 -2.528994 2.155673 H 2.082624 -4.010575 2.757117 H 0.348040 -3.726871 3.168368 Methylamine-30water-NPT-pos-1_07226 FINAL SINGLE POINT ENERGY -95.738243917028 Magnitude (Debye) : 1.67167 N 1.650617 -2.481230 4.225468 H 2.246249 -1.814601 3.813310 H 0.799419 -1.977825 4.459317 C 1.296845 -3.252677 2.963986 H 1.147245 -2.524188 2.137511 H 2.072810 -4.005607 2.754057 H 0.366985 -3.743618 3.169425 Methylamine-30water-NPT-pos-1_07227 FINAL SINGLE POINT ENERGY -95.738738229582 Magnitude (Debye) : 1.63405 N 1.645169 -2.481460 4.225036 H 2.253704 -1.805987 3.820273 H 0.799714 -1.996656 4.459156 C 1.293125 -3.255510 2.964150 H 1.123997 -2.524831 2.122400 H 2.060595 -3.995322 2.750671 H 0.380723 -3.764414 3.168710 Methylamine-30water-NPT-pos-1_07228 FINAL SINGLE POINT ENERGY -95.739507140009 Magnitude (Debye) : 1.59781 N 1.639677 -2.483120 4.223669 H 2.267478 -1.792230 3.830983 H 0.796631 -2.012060 4.461444 C 1.289503 -3.257243 2.964730 H 1.103820 -2.533128 2.113670 H 2.049624 -3.982213 2.746015 H 0.386746 -3.789692 3.167088 Methylamine-30water-NPT-pos-1_07229 FINAL SINGLE POINT ENERGY -95.740727196375 Magnitude (Debye) : 1.56777 N 1.634662 -2.486026 4.221187 H 2.282093 -1.778875 3.847790 H 0.787629 -2.021887 4.466920 C 1.285690 -3.257684 2.965690 H 1.086956 -2.549384 2.112690 H 2.043760 -3.969251 2.739198 H 0.385537 -3.818335 3.164936 Methylamine-30water-NPT-pos-1_07230 FINAL SINGLE POINT ENERGY -95.742287020401 Magnitude (Debye) : 1.54530 N 1.630317 -2.489888 4.217589 H 2.292855 -1.770570 3.871971 H 0.773815 -2.026125 4.475188 C 1.281332 -3.256980 2.967123 H 1.073079 -2.572000 2.118728 H 2.045641 -3.958591 2.729763 H 0.380152 -3.847832 3.162199 Methylamine-30water-NPT-pos-1_07231 FINAL SINGLE POINT ENERGY -95.743483564417 Magnitude (Debye) : 1.52772 N 1.626455 -2.494416 4.213070 H 2.297181 -1.769694 3.903151 H 0.759399 -2.026656 4.484832 C 1.276232 -3.255612 2.969187 H 1.061273 -2.597636 2.128960 H 2.055461 -3.950488 2.718051 H 0.374672 -3.875155 3.158721 Methylamine-30water-NPT-pos-1_07232 FINAL SINGLE POINT ENERGY -95.743789226009 Magnitude (Debye) : 1.50929 N 1.622656 -2.499418 4.207962 H 2.295037 -1.776029 3.939466 H 0.749326 -2.026061 4.494092 C 1.270469 -3.254283 2.972041 H 1.050137 -2.621727 2.138899 H 2.070897 -3.943279 2.705221 H 0.372670 -3.897714 3.154549 Methylamine-30water-NPT-pos-1_07233 FINAL SINGLE POINT ENERGY -95.743573626331 Magnitude (Debye) : 1.48321 N 1.618435 -2.504871 4.202644 H 2.288862 -1.787006 3.978069 H 0.747073 -2.026524 4.501564 C 1.264350 -3.253687 2.975760 H 1.038126 -2.639664 2.143715 H 2.088233 -3.934412 2.692866 H 0.376314 -3.913974 3.150056 Methylamine-30water-NPT-pos-1_07234 FINAL SINGLE POINT ENERGY -95.743645459225 Magnitude (Debye) : 1.44401 N 1.613378 -2.510905 4.197474 H 2.282869 -1.798595 4.015867 H 0.753497 -2.029224 4.506642 C 1.258275 -3.254255 2.980212 H 1.024179 -2.648540 2.140498 H 2.103776 -3.921636 2.682486 H 0.385994 -3.923741 3.145931 Methylamine-30water-NPT-pos-1_07235 FINAL SINGLE POINT ENERGY -95.744106891239 Magnitude (Debye) : 1.38993 N 1.607293 -2.517706 4.192731 H 2.281331 -1.807171 4.050333 H 0.766561 -2.034075 4.509697 C 1.252620 -3.256004 2.984968 H 1.008245 -2.648388 2.130073 H 2.114843 -3.903734 2.675095 H 0.400269 -3.928241 3.143076 Methylamine-30water-NPT-pos-1_07236 FINAL SINGLE POINT ENERGY -95.744127008554 Magnitude (Debye) : 1.32503 N 1.600343 -2.525361 4.188592 H 2.286275 -1.811795 4.080006 H 0.781734 -2.039702 4.512024 C 1.247689 -3.258569 2.989379 H 0.991213 -2.641776 2.116585 H 2.120241 -3.880770 2.671024 H 0.416091 -3.930001 3.142472 Methylamine-30water-NPT-pos-1_07237 FINAL SINGLE POINT ENERGY -95.743191114940 Magnitude (Debye) : 1.25932 N 1.593031 -2.533770 4.185161 H 2.296392 -1.815013 4.104297 H 0.793325 -2.043886 4.515429 C 1.243689 -3.261374 2.992787 H 0.974316 -2.632243 2.105324 H 2.120442 -3.854087 2.669862 H 0.429524 -3.932335 3.144989 Methylamine-30water-NPT-pos-1_07238 FINAL SINGLE POINT ENERGY -95.742019871513 Magnitude (Debye) : 1.20544 N 1.585944 -2.542672 4.182561 H 2.308204 -1.821230 4.122953 H 0.796865 -2.044717 4.521329 C 1.240664 -3.263832 2.994717 H 0.958563 -2.622936 2.100704 H 2.117511 -3.826113 2.670488 H 0.437128 -3.938271 3.151134 Methylamine-30water-NPT-pos-1_07239 FINAL SINGLE POINT ENERGY -95.741566320108 Magnitude (Debye) : 1.17350 N 1.579429 -2.551715 4.180992 H 2.318134 -1.834298 4.135764 H 0.791466 -2.042011 4.529706 C 1.238399 -3.265529 2.994958 H 0.944457 -2.615944 2.105281 H 2.114689 -3.799943 2.671261 H 0.437615 -3.949189 3.160768 Methylamine-30water-NPT-pos-1_07240 FINAL SINGLE POINT ENERGY -95.741895149672 Magnitude (Debye) : 1.16718 N 1.573466 -2.560528 4.180721 H 2.323985 -1.856001 4.142588 H 0.780108 -2.037667 4.538880 C 1.236450 -3.266327 2.993554 H 0.931937 -2.612110 2.119527 H 2.115383 -3.778585 2.670432 H 0.432584 -3.964138 3.172973 Methylamine-30water-NPT-pos-1_07241 FINAL SINGLE POINT ENERGY -95.742515943653 Magnitude (Debye) : 1.18282 N 1.567770 -2.568844 4.182000 H 2.325588 -1.885619 4.143485 H 0.767624 -2.034566 4.546378 C 1.234327 -3.266393 2.990744 H 0.920410 -2.611002 2.141900 H 2.121666 -3.764001 2.666756 H 0.425684 -3.980466 3.186206 Methylamine-30water-NPT-pos-1_07242 FINAL SINGLE POINT ENERGY -95.742902376356 Magnitude (Debye) : 1.21113 N 1.561959 -2.576599 4.184976 H 2.324901 -1.920156 4.138786 H 0.758313 -2.035097 4.550074 C 1.231740 -3.266134 2.986884 H 0.908798 -2.610955 2.169057 H 2.133046 -3.756410 2.659968 H 0.420932 -3.995166 3.198655 Methylamine-30water-NPT-pos-1_07243 FINAL SINGLE POINT ENERGY -95.742869439648 Magnitude (Debye) : 1.24108 N 1.555693 -2.583939 4.189656 H 2.325418 -1.955208 4.129083 H 0.754519 -2.040245 4.548915 C 1.228703 -3.266089 2.982391 H 0.895664 -2.609301 2.196367 H 2.146526 -3.754365 2.650757 H 0.421358 -4.005981 3.208635 Methylamine-30water-NPT-pos-1_07244 FINAL SINGLE POINT ENERGY -95.742793538679 Magnitude (Debye) : 1.26442 N 1.548831 -2.591151 4.195903 H 2.330560 -1.986588 4.115187 H 0.756101 -2.049223 4.543173 C 1.225466 -3.266778 2.977683 H 0.879574 -2.603139 2.219085 H 2.157940 -3.755513 2.640277 H 0.428334 -4.011970 3.214865 Methylamine-30water-NPT-pos-1_07245 FINAL SINGLE POINT ENERGY -95.742949963221 Magnitude (Debye) : 1.27837 N 1.541585 -2.598528 4.203465 H 2.341387 -2.012173 4.098201 H 0.760465 -2.059481 4.534360 C 1.222352 -3.268511 2.973069 H 0.859784 -2.590729 2.234129 H 2.163541 -3.757448 2.629592 H 0.441385 -4.013672 3.216647 Methylamine-30water-NPT-pos-1_07246 FINAL SINGLE POINT ENERGY -95.742829655995 Magnitude (Debye) : 1.28582 N 1.534537 -2.606294 4.211988 H 2.355421 -2.032568 4.079704 H 0.763330 -2.067191 4.524729 C 1.219607 -3.271237 2.968660 H 0.836911 -2.572772 2.241429 H 2.161074 -3.758292 2.619320 H 0.458275 -4.013064 3.213937 Methylamine-30water-NPT-pos-1_07247 FINAL SINGLE POINT ENERGY -95.742069915232 Magnitude (Debye) : 1.29369 N 1.528403 -2.614573 4.221092 H 2.367915 -2.049948 4.061721 H 0.760689 -2.068621 4.516274 C 1.217337 -3.274540 2.964389 H 0.812936 -2.552381 2.243614 H 2.150294 -3.756987 2.609484 H 0.475393 -4.013246 3.207310 Methylamine-30water-NPT-pos-1_07248 FINAL SINGLE POINT ENERGY -95.741072226593 Magnitude (Debye) : 1.31025 N 1.523647 -2.623362 4.230460 H 2.374302 -2.066348 4.046376 H 0.751493 -2.062136 4.509579 C 1.215472 -3.277794 2.960151 H 0.790446 -2.533709 2.244372 H 2.133063 -3.753409 2.599483 H 0.488653 -4.017639 3.197718 Methylamine-30water-NPT-pos-1_07249 FINAL SINGLE POINT ENERGY -95.740297147944 Magnitude (Debye) : 1.34225 N 1.520270 -2.632512 4.239886 H 2.372012 -2.082665 4.035418 H 0.738780 -2.049254 4.503575 C 1.213745 -3.280395 2.955929 H 0.771750 -2.520425 2.246902 H 2.113069 -3.748316 2.588161 H 0.494951 -4.028604 3.186049 Methylamine-30water-NPT-pos-1_07250 FINAL SINGLE POINT ENERGY -95.739962536953 Magnitude (Debye) : 1.39262 N 1.517884 -2.641815 4.249237 H 2.361192 -2.098432 4.029871 H 0.727907 -2.033683 4.496489 C 1.211692 -3.281969 2.951856 H 0.758328 -2.514802 2.253149 H 2.094970 -3.743047 2.574088 H 0.493528 -4.046124 3.172715 Methylamine-30water-NPT-pos-1_07251 FINAL SINGLE POINT ENERGY -95.740145126918 Magnitude (Debye) : 1.45910 N 1.515927 -2.651121 4.258408 H 2.344647 -2.112008 4.029859 H 0.723736 -2.019435 4.486994 C 1.208790 -3.282486 2.948174 H 0.750597 -2.517351 2.263596 H 2.082819 -3.738851 2.556141 H 0.486201 -4.067597 3.157625 Methylamine-30water-NPT-pos-1_07252 FINAL SINGLE POINT ENERGY -95.740691373913 Magnitude (Debye) : 1.53461 N 1.513853 -2.660406 4.267296 H 2.327074 -2.121084 4.034657 H 0.728834 -2.009417 4.474759 C 1.204694 -3.282267 2.945144 H 0.747838 -2.526701 2.277262 H 2.078311 -3.736044 2.534265 H 0.476303 -4.088974 3.140565 Methylamine-30water-NPT-pos-1_07253 FINAL SINGLE POINT ENERGY -95.741162266790 Magnitude (Debye) : 1.60922 N 1.511299 -2.669753 4.275791 H 2.313419 -2.123644 4.043089 H 0.742875 -2.004764 4.460475 C 1.199428 -3.281890 2.942976 H 0.748236 -2.539649 2.291801 H 2.080068 -3.733643 2.509876 H 0.467253 -4.106317 3.121609 Methylamine-30water-NPT-pos-1_07254 FINAL SINGLE POINT ENERGY -95.741119544634 Magnitude (Debye) : 1.67317 N 1.508236 -2.679282 4.283762 H 2.306708 -2.119300 4.054184 H 0.762739 -2.004591 4.445639 C 1.193359 -3.282045 2.941825 H 0.749155 -2.551612 2.303890 H 2.084588 -3.729841 2.485505 H 0.461558 -4.116898 3.101310 Methylamine-30water-NPT-pos-1_07255 FINAL SINGLE POINT ENERGY -95.740639140216 Magnitude (Debye) : 1.71935 N 1.505014 -2.689081 4.291045 H 2.306719 -2.110111 4.067648 H 0.783236 -2.006180 4.432168 C 1.187034 -3.283312 2.941781 H 0.747916 -2.557890 2.310281 H 2.087993 -3.722866 2.463946 H 0.460335 -4.119712 3.080658 Methylamine-30water-NPT-pos-1_07256 FINAL SINGLE POINT ENERGY -95.740302252865 Magnitude (Debye) : 1.74449 N 1.502188 -2.699161 4.297475 H 2.310668 -2.100040 4.083695 H 0.798727 -2.006042 4.421862 C 1.180964 -3.285920 2.942801 H 0.742987 -2.555664 2.309431 H 2.087392 -3.711623 2.447478 H 0.463131 -4.115622 3.060932 Methylamine-30water-NPT-pos-1_07257 FINAL SINGLE POINT ENERGY -95.740324295794 Magnitude (Debye) : 1.74936 N 1.500198 -2.709412 4.302939 H 2.315097 -2.093447 4.102529 H 0.805550 -2.001987 4.415869 C 1.175493 -3.289599 2.944654 H 0.734796 -2.545433 2.302634 H 2.081551 -3.695945 2.437396 H 0.467971 -4.107251 3.043495 Methylamine-30water-NPT-pos-1_07258 FINAL SINGLE POINT ENERGY -95.740187246689 Magnitude (Debye) : 1.73855 N 1.499140 -2.719558 4.307399 H 2.317436 -2.093743 4.123956 H 0.803746 -1.994920 4.414460 C 1.170769 -3.293652 2.946992 H 0.725319 -2.530527 2.293479 H 2.071073 -3.676603 2.433812 H 0.471721 -4.098488 3.029575 Methylamine-30water-NPT-pos-1_07259 FINAL SINGLE POINT ENERGY -95.739589690638 Magnitude (Debye) : 1.71926 N 1.498748 -2.729230 4.310884 H 2.316752 -2.102677 4.147302 H 0.796513 -1.988544 4.417267 C 1.166764 -3.297204 2.949495 H 0.716899 -2.515261 2.286176 H 2.058293 -3.655197 2.435648 H 0.471056 -4.093361 3.020059 Methylamine-30water-NPT-pos-1_07260 FINAL SINGLE POINT ENERGY -95.739047786021 Magnitude (Debye) : 1.69862 N 1.498555 -2.738124 4.313467 H 2.313933 -2.120120 4.171493 H 0.788087 -1.987289 4.423699 C 1.163271 -3.299514 2.951992 H 0.711288 -2.503302 2.284133 H 2.046830 -3.633918 2.440849 H 0.463955 -4.094352 3.015350 Methylamine-30water-NPT-pos-1_07261 FINAL SINGLE POINT ENERGY -95.739189157973 Magnitude (Debye) : 1.68081 N 1.498047 -2.746136 4.315255 H 2.311533 -2.144208 4.195213 H 0.781904 -1.994385 4.433234 C 1.159913 -3.300197 2.954469 H 0.709266 -2.496873 2.289310 H 2.040571 -3.615100 2.446980 H 0.450914 -4.101143 3.015353 Methylamine-30water-NPT-pos-1_07262 FINAL SINGLE POINT ENERGY -95.740161871518 Magnitude (Debye) : 1.66555 N 1.496788 -2.753384 4.316381 H 2.313113 -2.171898 4.217115 H 0.779693 -2.010888 4.445550 C 1.156293 -3.299278 2.957003 H 0.710617 -2.496516 2.302074 H 2.042090 -3.600597 2.452175 H 0.434805 -4.110892 3.019579 Methylamine-30water-NPT-pos-1_07263 FINAL SINGLE POINT ENERGY -95.741479086932 Magnitude (Debye) : 1.64854 N 1.494556 -2.760155 4.316988 H 2.321782 -2.200115 4.236090 H 0.781174 -2.035398 4.460602 C 1.152214 -3.297126 2.959686 H 0.714215 -2.501042 2.321203 H 2.051251 -3.591269 2.455993 H 0.419536 -4.119784 3.027296 Methylamine-30water-NPT-pos-1_07264 FINAL SINGLE POINT ENERGY -95.742208055312 Magnitude (Debye) : 1.62359 N 1.491479 -2.766795 4.317211 H 2.338292 -2.227090 4.251471 H 0.784129 -2.064233 4.478680 C 1.147800 -3.294318 2.962608 H 0.718152 -2.507608 2.344002 H 2.065070 -3.586912 2.459481 H 0.408580 -4.124610 3.037661 Methylamine-30water-NPT-pos-1_07265 FINAL SINGLE POINT ENERGY -95.741874005682 Magnitude (Debye) : 1.58563 N 1.488046 -2.773617 4.317175 H 2.360050 -2.252903 4.263043 H 0.785081 -2.092266 4.500379 C 1.143439 -3.291496 2.965882 H 0.720026 -2.512161 2.366698 H 2.079027 -3.586623 2.464413 H 0.404068 -4.123633 3.049816 Methylamine-30water-NPT-pos-1_07266 FINAL SINGLE POINT ENERGY -95.741271311557 Magnitude (Debye) : 1.53307 N 1.484903 -2.780824 4.316996 H 2.382112 -2.278706 4.270910 H 0.781003 -2.114792 4.526261 C 1.139603 -3.289185 2.969628 H 0.717620 -2.510653 2.385456 H 2.088767 -3.589259 2.472328 H 0.406436 -4.116854 3.062948 Methylamine-30water-NPT-pos-1_07267 FINAL SINGLE POINT ENERGY -95.741351448556 Magnitude (Debye) : 1.46850 N 1.482523 -2.788431 4.316818 H 2.399343 -2.305486 4.275391 H 0.771575 -2.129844 4.556153 C 1.136666 -3.287593 2.973890 H 0.709905 -2.500982 2.397881 H 2.091301 -3.593763 2.483926 H 0.414377 -4.105945 3.076338 Methylamine-30water-NPT-pos-1_07268 FINAL SINGLE POINT ENERGY -95.741704944879 Magnitude (Debye) : 1.39782 N 1.481000 -2.796262 4.316831 H 2.408261 -2.333310 4.276990 H 0.760014 -2.139014 4.588614 C 1.134778 -3.286492 2.978567 H 0.697735 -2.484377 2.404022 H 2.085601 -3.599364 2.498838 H 0.425063 -4.093933 3.089401 Methylamine-30water-NPT-pos-1_07269 FINAL SINGLE POINT ENERGY -95.741433662082 Magnitude (Debye) : 1.32922 N 1.480101 -2.804065 4.317252 H 2.408012 -2.361146 4.276364 H 0.751420 -2.145937 4.621209 C 1.133832 -3.285319 2.983453 H 0.683507 -2.464878 2.405949 H 2.072772 -3.605704 2.515646 H 0.434758 -4.084493 3.101679 Methylamine-30water-NPT-pos-1_07270 FINAL SINGLE POINT ENERGY -95.740531780786 Magnitude (Debye) : 1.27197 N 1.479433 -2.811663 4.318286 H 2.400627 -2.386998 4.274241 H 0.750278 -2.154100 4.651374 C 1.133482 -3.283442 2.988356 H 0.670109 -2.447411 2.406411 H 2.055891 -3.612926 2.532071 H 0.439976 -4.080702 3.112774 Methylamine-30water-NPT-pos-1_07271 FINAL SINGLE POINT ENERGY -95.739768175759 Magnitude (Debye) : 1.23463 N 1.478601 -2.819032 4.320097 H 2.390562 -2.408251 4.271282 H 0.758843 -2.165471 4.677227 C 1.133183 -3.280446 2.993187 H 0.659970 -2.436049 2.407724 H 2.039292 -3.621607 2.545415 H 0.438848 -4.083630 3.122191 Methylamine-30water-NPT-pos-1_07272 FINAL SINGLE POINT ENERGY -95.739830399655 Magnitude (Debye) : 1.22251 N 1.477355 -2.826292 4.322792 H 2.383144 -2.422376 4.267934 H 0.776545 -2.179953 4.698033 C 1.132305 -3.276290 2.997953 H 0.654589 -2.433131 2.411268 H 2.027084 -3.632389 2.553330 H 0.431804 -4.091735 3.129256 Methylamine-30water-NPT-pos-1_07273 FINAL SINGLE POINT ENERGY -95.740603296010 Magnitude (Debye) : 1.23552 N 1.475766 -2.833639 4.326405 H 2.381993 -2.427951 4.264412 H 0.800040 -2.195274 4.714429 C 1.130352 -3.271307 3.002680 H 0.654386 -2.438972 2.417337 H 2.021268 -3.645334 2.554751 H 0.421055 -4.101613 3.133244 Methylamine-30water-NPT-pos-1_07274 FINAL SINGLE POINT ENERGY -95.741148004218 Magnitude (Debye) : 1.26786 N 1.474316 -2.841263 4.330884 H 2.386933 -2.425439 4.260838 H 0.823954 -2.207390 4.728312 C 1.127157 -3.266125 3.007360 H 0.658662 -2.451808 2.425093 H 2.020749 -3.659428 2.550402 H 0.409396 -4.109467 3.133621 Methylamine-30water-NPT-pos-1_07275 FINAL SINGLE POINT ENERGY -95.740969784385 Magnitude (Debye) : 1.31026 N 1.473732 -2.849269 4.336129 H 2.394339 -2.416993 4.257387 H 0.842757 -2.211965 4.741980 C 1.122898 -3.261522 3.011965 H 0.665673 -2.467931 2.432583 H 2.022104 -3.672753 2.542435 H 0.399168 -4.112321 3.130238 Methylamine-30water-NPT-pos-1_07276 FINAL SINGLE POINT ENERGY -95.740665810796 Magnitude (Debye) : 1.35377 N 1.474611 -2.857573 4.342089 H 2.399479 -2.405452 4.254326 H 0.853482 -2.206904 4.756474 C 1.117966 -3.258260 3.016492 H 0.672966 -2.482296 2.437058 H 2.021399 -3.683176 2.533499 H 0.391694 -4.108630 3.123381 Methylamine-30water-NPT-pos-1_07277 FINAL SINGLE POINT ENERGY -95.740949314626 Magnitude (Debye) : 1.39251 N 1.477142 -2.865853 4.348814 H 2.398725 -2.393373 4.251947 H 0.857190 -2.194084 4.770445 C 1.112785 -3.256875 3.020955 H 0.678203 -2.489986 2.435922 H 2.015706 -3.689049 2.525882 H 0.387048 -4.098465 3.113719 Methylamine-30water-NPT-pos-1_07278 FINAL SINGLE POINT ENERGY -95.741875564608 Magnitude (Debye) : 1.42427 N 1.481115 -2.873655 4.356394 H 2.390659 -2.382487 4.250483 H 0.857617 -2.178367 4.780947 C 1.107658 -3.257476 3.025311 H 0.680318 -2.488284 2.428230 H 2.003849 -3.689614 2.521003 H 0.384008 -4.083445 3.102196 Methylamine-30water-NPT-pos-1_07279 FINAL SINGLE POINT ENERGY -95.742833625996 Magnitude (Debye) : 1.45011 N 1.486088 -2.880593 4.364845 H 2.376326 -2.373482 4.250018 H 0.858638 -2.165070 4.785241 C 1.102698 -3.259672 3.029408 H 0.680110 -2.477926 2.415664 H 1.986574 -3.685144 2.519193 H 0.380207 -4.066445 3.089905 Methylamine-30water-NPT-pos-1_07280 FINAL SINGLE POINT ENERGY -95.743137388992 Magnitude (Debye) : 1.47389 N 1.491540 -2.886474 4.374065 H 2.358972 -2.365977 4.250403 H 0.862622 -2.158088 4.782007 C 1.097852 -3.262713 3.033053 H 0.679648 -2.462349 2.401983 H 1.966394 -3.676923 2.519677 H 0.372657 -4.050912 3.077919 Methylamine-30water-NPT-pos-1_07281 FINAL SINGLE POINT ENERGY -95.742791614673 Magnitude (Debye) : 1.50111 N 1.496984 -2.891331 4.383851 H 2.343207 -2.358759 4.251209 H 0.869901 -2.159080 4.771657 C 1.092947 -3.265787 3.036135 H 0.681114 -2.445791 2.391472 H 1.947082 -3.667048 2.520769 H 0.358815 -4.039685 3.067151 Methylamine-30water-NPT-pos-1_07282 FINAL SINGLE POINT ENERGY -95.742333964390 Magnitude (Debye) : 1.53670 N 1.502091 -2.895375 4.393919 H 2.333419 -2.350475 4.251829 H 0.878775 -2.167219 4.756186 C 1.087735 -3.268283 3.038672 H 0.685986 -2.431753 2.387651 H 1.932637 -3.657958 2.520423 H 0.337884 -4.033739 3.058261 Methylamine-30water-NPT-pos-1_07283 FINAL SINGLE POINT ENERGY -95.742078806372 Magnitude (Debye) : 1.58241 N 1.506817 -2.898909 4.403924 H 2.331869 -2.340676 4.251778 H 0.885865 -2.179344 4.738766 C 1.081972 -3.269955 3.040770 H 0.694777 -2.422293 2.392661 H 1.925727 -3.651700 2.517156 H 0.311461 -4.031748 3.051682 Methylamine-30water-NPT-pos-1_07284 FINAL SINGLE POINT ENERGY -95.741859500246 Magnitude (Debye) : 1.63528 N 1.511410 -2.902213 4.413495 H 2.337690 -2.330454 4.251035 H 0.887097 -2.190938 4.723004 C 1.075567 -3.270919 3.042542 H 0.707074 -2.417801 2.407071 H 1.926343 -3.649266 2.510933 H 0.282966 -4.030879 3.047677 Methylamine-30water-NPT-pos-1_07285 FINAL SINGLE POINT ENERGY -95.741478995747 Magnitude (Debye) : 1.68816 N 1.516230 -2.905432 4.422305 H 2.347603 -2.322025 4.250104 H 0.879606 -2.198265 4.711790 C 1.068672 -3.271548 3.044091 H 0.721673 -2.416938 2.429842 H 1.931724 -3.650474 2.503301 H 0.256316 -4.028132 3.046381 Methylamine-30water-NPT-pos-1_07286 FINAL SINGLE POINT ENERGY -95.740741765681 Magnitude (Debye) : 1.73230 N 1.521463 -2.908493 4.430132 H 2.357624 -2.317654 4.249770 H 0.863763 -2.200705 4.706315 C 1.061655 -3.272328 3.045550 H 0.736744 -2.416702 2.458427 H 1.937628 -3.654414 2.496635 H 0.234712 -4.021364 3.047799 Methylamine-30water-NPT-pos-1_07287 FINAL SINGLE POINT ENERGY -95.739636591180 Magnitude (Debye) : 1.76058 N 1.526983 -2.911145 4.436862 H 2.364580 -2.318724 4.250759 H 0.843454 -2.201036 4.706088 C 1.054983 -3.273709 3.047123 H 0.750169 -2.412939 2.489222 H 1.939959 -3.660033 2.493128 H 0.219911 -4.009757 3.051819 Methylamine-30water-NPT-pos-1_07288 FINAL SINGLE POINT ENERGY -95.738769817094 Magnitude (Debye) : 1.76946 N 1.532416 -2.913129 4.442439 H 2.366972 -2.325310 4.253470 H 0.824187 -2.203421 4.709831 C 1.049110 -3.275952 3.049045 H 0.760143 -2.401730 2.518631 H 1.935896 -3.666535 2.494105 H 0.211909 -3.993910 3.058239 Methylamine-30water-NPT-pos-1_07289 FINAL SINGLE POINT ENERGY -95.738619043192 Magnitude (Debye) : 1.75870 N 1.537286 -2.914349 4.446842 H 2.365281 -2.336132 4.257861 H 0.810845 -2.211195 4.716340 C 1.044380 -3.278966 3.051509 H 0.765862 -2.381515 2.544431 H 1.924402 -3.673568 2.499734 H 0.208911 -3.975697 3.066823 Methylamine-30water-NPT-pos-1_07290 FINAL SINGLE POINT ENERGY -95.738760266650 Magnitude (Debye) : 1.73035 N 1.541139 -2.914938 4.450078 H 2.361829 -2.348787 4.263459 H 0.806304 -2.225753 4.724934 C 1.040974 -3.282244 3.054619 H 0.767808 -2.354433 2.566411 H 1.906375 -3.681306 2.508985 H 0.207651 -3.957874 3.077357 Methylamine-30water-NPT-pos-1_07291 FINAL SINGLE POINT ENERGY -95.738538915101 Magnitude (Debye) : 1.68869 N 1.543658 -2.915231 4.452172 H 2.360033 -2.360335 4.269520 H 0.810868 -2.246270 4.735644 C 1.038883 -3.285003 3.058445 H 0.767332 -2.325550 2.585706 H 1.884503 -3.690470 2.519763 H 0.204293 -3.943285 3.089693 Methylamine-30water-NPT-pos-1_07292 FINAL SINGLE POINT ENERGY -95.738002639187 Magnitude (Debye) : 1.64036 N 1.544792 -2.915684 4.453141 H 2.362883 -2.368317 4.275342 H 0.822143 -2.269803 4.749291 C 1.037882 -3.286472 3.063091 H 0.765961 -2.300667 2.603606 H 1.862668 -3.702214 2.529302 H 0.195947 -3.933738 3.103725 Methylamine-30water-NPT-pos-1_07293 FINAL SINGLE POINT ENERGY -95.737745074669 Magnitude (Debye) : 1.59329 N 1.544851 -2.916738 4.452962 H 2.371204 -2.371800 4.280596 H 0.835550 -2.291849 4.767403 C 1.037559 -3.286154 3.068691 H 0.764903 -2.284437 2.620797 H 1.844662 -3.717686 2.534976 H 0.182091 -3.929112 3.119297 Methylamine-30water-NPT-pos-1_07294 FINAL SINGLE POINT ENERGY -95.738333978546 Magnitude (Debye) : 1.55406 N 1.544429 -2.918692 4.451596 H 2.382982 -2.371667 4.285430 H 0.846063 -2.307877 4.791667 C 1.037444 -3.283954 3.075330 H 0.764855 -2.279401 2.637149 H 1.832473 -3.737255 2.535429 H 0.164815 -3.927439 3.136105 Methylamine-30water-NPT-pos-1_07295 FINAL SINGLE POINT ENERGY -95.739670913143 Magnitude (Debye) : 1.52558 N 1.544118 -2.921584 4.449095 H 2.394428 -2.369887 4.290250 H 0.851091 -2.315755 4.822692 C 1.037200 -3.280181 3.082980 H 0.765948 -2.285643 2.651744 H 1.825263 -3.759871 2.531344 H 0.147708 -3.925910 3.153690 Methylamine-30water-NPT-pos-1_07296 FINAL SINGLE POINT ENERGY -95.740722092534 Magnitude (Debye) : 1.50619 N 1.544229 -2.925158 4.445702 H 2.401800 -2.368424 4.295395 H 0.852262 -2.317206 4.858786 C 1.036692 -3.275443 3.091497 H 0.767735 -2.300729 2.662940 H 1.819984 -3.783160 2.525153 H 0.134310 -3.922010 3.171528 Methylamine-30water-NPT-pos-1_07297 FINAL SINGLE POINT ENERGY -95.740846004121 Magnitude (Debye) : 1.49067 N 1.544768 -2.928992 4.441831 H 2.402789 -2.368506 4.300923 H 0.854035 -2.316616 4.896147 C 1.035945 -3.270495 3.100686 H 0.769238 -2.319980 2.668484 H 1.813053 -3.804253 2.519950 H 0.127001 -3.914225 3.189149 Methylamine-30water-NPT-pos-1_07298 FINAL SINGLE POINT ENERGY -95.740740543429 Magnitude (Debye) : 1.47252 N 1.545580 -2.932694 4.437960 H 2.397140 -2.370341 4.306561 H 0.860754 -2.318521 4.930365 C 1.035054 -3.266064 3.110359 H 0.769204 -2.337544 2.665900 H 1.801819 -3.820722 2.518403 H 0.126459 -3.902300 3.206230 Methylamine-30water-NPT-pos-1_07299 FINAL SINGLE POINT ENERGY -95.741489785099 Magnitude (Debye) : 1.44610 N 1.546484 -2.936025 4.434523 H 2.386688 -2.373124 4.311751 H 0.874722 -2.325930 4.957906 C 1.034105 -3.262629 3.120329 H 0.766675 -2.348568 2.653398 H 1.785274 -3.831203 2.522099 H 0.131516 -3.887220 3.222654 Methylamine-30water-NPT-pos-1_07300 FINAL SINGLE POINT ENERGY -95.742978479076 Magnitude (Debye) : 1.40819 N 1.547349 -2.938937 4.431834 H 2.374904 -2.375278 4.315774 H 0.895625 -2.339756 4.976994 C 1.033104 -3.260226 3.130349 H 0.761651 -2.351578 2.631056 H 1.764197 -3.835673 2.531264 H 0.139301 -3.870988 3.238514 Methylamine-30water-NPT-pos-1_07301 FINAL SINGLE POINT ENERGY -95.743873154002 Magnitude (Debye) : 1.35994 N 1.548167 -2.941539 4.430047 H 2.365813 -2.375050 4.317912 H 0.920613 -2.358757 4.988075 C 1.031944 -3.258442 3.140099 H 0.755252 -2.349025 2.601358 H 1.740993 -3.835512 2.544715 H 0.145799 -3.856158 3.254067 Methylamine-30water-NPT-pos-1_07302 FINAL SINGLE POINT ENERGY -95.743226551138 Magnitude (Debye) : 1.30858 N 1.549149 -2.944035 4.429133 H 2.362369 -2.371409 4.317652 H 0.944726 -2.379700 4.993938 C 1.030400 -3.256645 3.149244 H 0.749174 -2.345458 2.568491 H 1.719242 -3.833322 2.560059 H 0.147029 -3.845037 3.269603 Methylamine-30water-NPT-pos-1_07303 FINAL SINGLE POINT ENERGY -95.741741360809 Magnitude (Debye) : 1.26607 N 1.550744 -2.946612 4.428920 H 2.365065 -2.364758 4.314850 H 0.962030 -2.398096 4.999050 C 1.028139 -3.254285 3.157511 H 0.744981 -2.345211 2.537037 H 1.702788 -3.832325 2.574342 H 0.140612 -3.838754 3.285233 Methylamine-30water-NPT-pos-1_07304 FINAL SINGLE POINT ENERGY -95.741025271036 Magnitude (Debye) : 1.24405 N 1.553474 -2.949310 4.429239 H 2.371834 -2.356806 4.309777 H 0.967947 -2.410086 5.007435 C 1.024778 -3.251130 3.164682 H 0.743704 -2.351094 2.510957 H 1.694332 -3.835254 2.585222 H 0.126883 -3.836725 3.300708 Methylamine-30water-NPT-pos-1_07305 FINAL SINGLE POINT ENERGY -95.741531951771 Magnitude (Debye) : 1.24841 N 1.557651 -2.951917 4.430110 H 2.379286 -2.349669 4.303034 H 0.961898 -2.414773 5.019878 C 1.020016 -3.247340 3.170541 H 0.745752 -2.364056 2.493046 H 1.694130 -3.843137 2.592151 H 0.108650 -3.836979 3.315406 Methylamine-30water-NPT-pos-1_07306 FINAL SINGLE POINT ENERGY -95.742176503661 Magnitude (Debye) : 1.27687 N 1.563222 -2.954022 4.431772 H 2.384288 -2.344905 4.295389 H 0.947707 -2.414596 5.033267 C 1.013756 -3.243403 3.174866 H 0.750934 -2.383204 2.484628 H 1.699794 -3.854921 2.596609 H 0.089848 -3.837074 3.328523 Methylamine-30water-NPT-pos-1_07307 FINAL SINGLE POINT ENERGY -95.742199382854 Magnitude (Debye) : 1.32074 N 1.569852 -2.955204 4.434510 H 2.385048 -2.342987 4.287576 H 0.931276 -2.413336 5.042885 C 1.006146 -3.239985 3.177525 H 0.758495 -2.405849 2.485294 H 1.707396 -3.868237 2.601170 H 0.074072 -3.834977 3.339326 Methylamine-30water-NPT-pos-1_07308 FINAL SINGLE POINT ENERGY -95.741828626288 Magnitude (Debye) : 1.36897 N 1.577068 -2.955210 4.438469 H 2.381543 -2.343195 4.280120 H 0.917952 -2.414029 5.045011 C 0.997528 -3.237792 3.178595 H 0.767161 -2.427594 2.492730 H 1.712958 -3.880578 2.608228 H 0.063613 -3.829561 3.347356 Methylamine-30water-NPT-pos-1_07309 FINAL SINGLE POINT ENERGY -95.741680029588 Magnitude (Debye) : 1.41195 N 1.584372 -2.954022 4.443596 H 2.375400 -2.343796 4.273219 H 0.911119 -2.418046 5.038126 C 0.988379 -3.237447 3.178406 H 0.775345 -2.442845 2.503002 H 1.713480 -3.890149 2.619180 H 0.059016 -3.820786 3.352543 Methylamine-30water-NPT-pos-1_07310 FINAL SINGLE POINT ENERGY -95.742220417648 Magnitude (Debye) : 1.44409 N 1.591334 -2.951834 4.449647 H 2.369264 -2.342528 4.266731 H 0.911665 -2.424912 5.023126 C 0.979237 -3.239354 3.177441 H 0.781616 -2.446314 2.511830 H 1.707418 -3.896251 2.634130 H 0.058950 -3.809662 3.355247 Methylamine-30water-NPT-pos-1_07311 FINAL SINGLE POINT ENERGY -95.743167094144 Magnitude (Debye) : 1.46428 N 1.597699 -2.948992 4.456219 H 2.365651 -2.337440 4.260322 H 0.917797 -2.432342 5.003150 C 0.970605 -3.243499 3.176138 H 0.785325 -2.435506 2.516787 H 1.694850 -3.899380 2.651883 H 0.060401 -3.798033 3.356237 Methylamine-30water-NPT-pos-1_07312 FINAL SINGLE POINT ENERGY -95.743381705094 Magnitude (Debye) : 1.47531 N 1.603474 -2.945896 4.462785 H 2.365693 -2.327831 4.253777 H 0.925317 -2.436553 4.983022 C 0.962863 -3.249350 3.174746 H 0.786874 -2.412504 2.518781 H 1.677471 -3.901207 2.670093 H 0.059332 -3.788093 3.356555 Methylamine-30water-NPT-pos-1_07313 FINAL SINGLE POINT ENERGY -95.742497357444 Magnitude (Debye) : 1.48293 N 1.608876 -2.942885 4.468793 H 2.368552 -2.314682 4.247266 H 0.929108 -2.433360 4.967793 C 0.956190 -3.256004 3.173379 H 0.787315 -2.383160 2.521211 H 1.658322 -3.904364 2.685609 H 0.052059 -3.781585 3.357237 Methylamine-30water-NPT-pos-1_07314 FINAL SINGLE POINT ENERGY -95.741483486723 Magnitude (Debye) : 1.49423 N 1.614099 -2.940101 4.473843 H 2.371983 -2.300168 4.241316 H 0.926158 -2.420325 4.960344 C 0.950531 -3.262532 3.172152 H 0.787733 -2.354497 2.527795 H 1.640948 -3.911779 2.695193 H 0.036982 -3.778932 3.358934 Methylamine-30water-NPT-pos-1_07315 FINAL SINGLE POINT ENERGY -95.740916139062 Magnitude (Debye) : 1.51513 N 1.619061 -2.937414 4.477816 H 2.373543 -2.286669 4.236533 H 0.917975 -2.398530 4.959794 C 0.945645 -3.268278 3.171223 H 0.788881 -2.332493 2.541029 H 1.627905 -3.925423 2.696615 H 0.015572 -3.778933 3.361681 Methylamine-30water-NPT-pos-1_07316 FINAL SINGLE POINT ENERGY -95.740516332818 Magnitude (Debye) : 1.54824 N 1.623405 -2.934508 4.480814 H 2.371655 -2.275930 4.233272 H 0.909558 -2.371966 4.962514 C 0.941276 -3.273008 3.170729 H 0.791120 -2.320988 2.561678 H 1.619369 -3.945026 2.689639 H -0.008264 -3.779346 3.365003 Methylamine-30water-NPT-pos-1_07317 FINAL SINGLE POINT ENERGY -95.740040694080 Magnitude (Debye) : 1.59181 N 1.626692 -2.931064 4.483019 H 2.366162 -2.268685 4.231454 H 0.906219 -2.345335 4.964475 C 0.937293 -3.276881 3.170747 H 0.794440 -2.321270 2.588801 H 1.613073 -3.967879 2.676134 H -0.029872 -3.777896 3.368266 Methylamine-30water-NPT-pos-1_07318 FINAL SINGLE POINT ENERGY -95.739539768936 Magnitude (Debye) : 1.64020 N 1.628562 -2.926900 4.484600 H 2.358369 -2.264647 4.230522 H 0.911292 -2.322316 4.962833 C 0.933714 -3.280337 3.171336 H 0.798493 -2.331858 2.619873 H 1.605649 -3.989981 2.659223 H -0.045416 -3.773056 3.371027 Methylamine-30water-NPT-pos-1_07319 FINAL SINGLE POINT ENERGY -95.738981049338 Magnitude (Debye) : 1.68554 N 1.628809 -2.922018 4.485687 H 2.350675 -2.262790 4.229532 H 0.925373 -2.304800 4.956440 C 0.930660 -3.283957 3.172613 H 0.802615 -2.348429 2.650960 H 1.594193 -4.007563 2.642171 H -0.052810 -3.764383 3.373235 Methylamine-30water-NPT-pos-1_07320 FINAL SINGLE POINT ENERGY -95.738317089458 Magnitude (Debye) : 1.72006 N 1.627429 -2.916592 4.486347 H 2.345806 -2.261916 4.227375 H 0.946303 -2.292589 4.945871 C 0.928308 -3.288336 3.174780 H 0.805925 -2.364402 2.677224 H 1.577192 -4.018138 2.627590 H -0.052096 -3.752559 3.375302 Methylamine-30water-NPT-pos-1_07321 FINAL SINGLE POINT ENERGY -95.737780667068 Magnitude (Debye) : 1.73777 N 1.624666 -2.910925 4.486555 H 2.345820 -2.261412 4.223127 H 0.969504 -2.283289 4.933274 C 0.926850 -3.293878 3.178054 H 0.807582 -2.373046 2.694172 H 1.554827 -4.020971 2.617003 H -0.045477 -3.739237 3.378073 Methylamine-30water-NPT-pos-1_07322 FINAL SINGLE POINT ENERGY -95.737589922258 Magnitude (Debye) : 1.73520 N 1.620992 -2.905379 4.486190 H 2.351272 -2.261804 4.216390 H 0.988976 -2.272787 4.921838 C 0.926436 -3.300513 3.182547 H 0.807175 -2.371011 2.699474 H 1.528940 -4.017209 2.610605 H -0.036943 -3.726700 3.382698 Methylamine-30water-NPT-pos-1_07323 FINAL SINGLE POINT ENERGY -95.737613217368 Magnitude (Debye) : 1.71234 N 1.616951 -2.900246 4.485093 H 2.361045 -2.264656 4.207440 H 0.999479 -2.256989 4.914431 C 0.927095 -3.307571 3.188207 H 0.804910 -2.360532 2.693968 H 1.502782 -4.009747 2.607211 H -0.031205 -3.717237 3.390351 Methylamine-30water-NPT-pos-1_07324 FINAL SINGLE POINT ENERGY -95.737617077770 Magnitude (Debye) : 1.67412 N 1.612917 -2.895603 4.483190 H 2.372930 -2.271832 4.197092 H 0.999287 -2.234543 4.911742 C 0.928647 -3.314013 3.194884 H 0.801375 -2.347863 2.680806 H 1.480368 -4.002650 2.604565 H -0.031838 -3.712350 3.401803 Methylamine-30water-NPT-pos-1_07325 FINAL SINGLE POINT ENERGY -95.737495080859 Magnitude (Debye) : 1.63011 N 1.608947 -2.891253 4.480556 H 2.384569 -2.284640 4.186384 H 0.991082 -2.208106 4.911625 C 0.930689 -3.318881 3.202412 H 0.797157 -2.339792 2.663742 H 1.465280 -3.999864 2.600360 H -0.039473 -3.712153 3.417011 Methylamine-30water-NPT-pos-1_07326 FINAL SINGLE POINT ENERGY -95.737456452639 Magnitude (Debye) : 1.59121 N 1.604864 -2.886870 4.477355 H 2.394305 -2.303302 4.176249 H 0.979987 -2.182632 4.910447 C 0.932696 -3.321631 3.210575 H 0.792640 -2.341253 2.645959 H 1.459229 -4.003469 2.593786 H -0.051442 -3.715470 3.435027 Methylamine-30water-NPT-pos-1_07327 FINAL SINGLE POINT ENERGY -95.737805252731 Magnitude (Debye) : 1.56518 N 1.600429 -2.882186 4.473769 H 2.401692 -2.326851 4.167278 H 0.970926 -2.162691 4.904948 C 0.934212 -3.322251 3.219038 H 0.787986 -2.354564 2.629647 H 1.461394 -4.012711 2.586539 H -0.063216 -3.720543 3.454324 Methylamine-30water-NPT-pos-1_07328 FINAL SINGLE POINT ENERGY -95.738666801375 Magnitude (Debye) : 1.55359 N 1.595454 -2.877083 4.469968 H 2.407547 -2.353370 4.159618 H 0.967121 -2.150836 4.893274 C 0.934949 -3.321154 3.227377 H 0.783154 -2.379451 2.615893 H 1.469135 -4.024720 2.582245 H -0.070378 -3.725787 3.473292 Methylamine-30water-NPT-pos-1_07329 FINAL SINGLE POINT ENERGY -95.739882587696 Magnitude (Debye) : 1.55166 N 1.589880 -2.871610 4.466090 H 2.413539 -2.380497 4.153060 H 0.969568 -2.147003 4.875297 C 0.934801 -3.319004 3.235193 H 0.777902 -2.413267 2.604610 H 1.479374 -4.036174 2.584859 H -0.070011 -3.730244 3.490631 Methylamine-30water-NPT-pos-1_07330 FINAL SINGLE POINT ENERGY -95.740849427047 Magnitude (Debye) : 1.55084 N 1.583845 -2.865955 4.462231 H 2.421344 -2.406106 4.147315 H 0.976911 -2.148347 4.852644 C 0.933806 -3.316570 3.242229 H 0.771772 -2.451364 2.594463 H 1.489639 -4.044611 2.597316 H -0.061317 -3.733754 3.505567 Methylamine-30water-NPT-pos-1_07331 FINAL SINGLE POINT ENERGY -95.741023696687 Magnitude (Debye) : 1.54259 N 1.577729 -2.860421 4.458416 H 2.431671 -2.428870 4.142356 H 0.985661 -2.149464 4.828481 C 0.932129 -3.314598 3.248412 H 0.764139 -2.487893 2.583057 H 1.498532 -4.049019 2.620876 H -0.045739 -3.736972 3.517949 Methylamine-30water-NPT-pos-1_07332 FINAL SINGLE POINT ENERGY -95.740876670355 Magnitude (Debye) : 1.52160 N 1.572077 -2.855337 4.454608 H 2.443743 -2.448391 4.138591 H 0.991363 -2.143739 4.806611 C 0.930017 -3.313647 3.253796 H 0.754408 -2.517410 2.567787 H 1.505864 -4.049928 2.654976 H -0.026730 -3.741273 3.528225 Methylamine-30water-NPT-pos-1_07333 FINAL SINGLE POINT ENERGY -95.741348796291 Magnitude (Debye) : 1.48727 N 1.567360 -2.850866 4.450800 H 2.455635 -2.464858 4.136701 H 0.991198 -2.126489 4.789689 C 0.927721 -3.313921 3.258442 H 0.742383 -2.536948 2.547370 H 1.512628 -4.049265 2.697344 H -0.009028 -3.748442 3.537279 Methylamine-30water-NPT-pos-1_07334 FINAL SINGLE POINT ENERGY -95.742117708885 Magnitude (Debye) : 1.44433 N 1.563709 -2.846821 4.447111 H 2.465196 -2.478576 4.137313 H 0.986384 -2.098174 4.777718 C 0.925373 -3.315210 3.262311 H 0.728566 -2.547162 2.523016 H 1.520761 -4.049970 2.744389 H 0.002768 -3.760058 3.546027 Methylamine-30water-NPT-pos-1_07335 FINAL SINGLE POINT ENERGY -95.742210185621 Magnitude (Debye) : 1.40204 N 1.560879 -2.842703 4.443757 H 2.470960 -2.489682 4.140695 H 0.981535 -2.064107 4.768497 C 0.922904 -3.317072 3.265284 H 0.714093 -2.551541 2.498049 H 1.532501 -4.055172 2.792021 H 0.006038 -3.776677 3.554870 Methylamine-30water-NPT-pos-1_07336 FINAL SINGLE POINT ENERGY -95.741649353179 Magnitude (Debye) : 1.37073 N 1.558435 -2.837949 4.440946 H 2.472690 -2.498102 4.146625 H 0.981716 -2.031060 4.759394 C 0.920074 -3.319141 3.267233 H 0.700365 -2.554523 2.476387 H 1.549213 -4.066853 2.836807 H 0.001310 -3.797300 3.563327 Methylamine-30water-NPT-pos-1_07337 FINAL SINGLE POINT ENERGY -95.741102539558 Magnitude (Debye) : 1.35720 N 1.555930 -2.832143 4.438810 H 2.471448 -2.503664 4.154417 H 0.990187 -2.004292 4.748627 C 0.916648 -3.321361 3.268075 H 0.688676 -2.559942 2.461163 H 1.570232 -4.084599 2.876833 H -0.008214 -3.819628 3.570188 Methylamine-30water-NPT-pos-1_07338 FINAL SINGLE POINT ENERGY -95.740934927194 Magnitude (Debye) : 1.36194 N 1.553025 -2.825095 4.437396 H 2.469200 -2.506260 4.163056 H 1.007649 -1.986256 4.735661 C 0.912548 -3.324002 3.267809 H 0.679981 -2.570239 2.454043 H 1.592719 -4.105548 2.911600 H -0.018292 -3.840902 3.574068 Methylamine-30water-NPT-pos-1_07339 FINAL SINGLE POINT ENERGY -95.741023443286 Magnitude (Debye) : 1.37983 N 1.549570 -2.816869 4.436671 H 2.468044 -2.506046 4.171401 H 1.032233 -1.976165 4.721183 C 0.907893 -3.327518 3.266556 H 0.674775 -2.586195 2.455010 H 1.612758 -4.125674 2.941226 H -0.025251 -3.858757 3.573950 Methylamine-30water-NPT-pos-1_07340 FINAL SINGLE POINT ENERGY -95.740943911865 Magnitude (Debye) : 1.40304 N 1.545659 -2.807767 4.436515 H 2.469285 -2.503604 4.178424 H 1.059826 -1.969946 4.706925 C 0.902951 -3.332374 3.264578 H 0.673031 -2.606859 2.462320 H 1.626766 -4.141342 2.965778 H -0.026929 -3.871745 3.569501 Methylamine-30water-NPT-pos-1_07341 FINAL SINGLE POINT ENERGY -95.740564797257 Magnitude (Debye) : 1.42430 N 1.541609 -2.798279 4.436746 H 2.472867 -2.499955 4.183411 H 1.084977 -1.961073 4.695230 C 0.898078 -3.338938 3.262273 H 0.674197 -2.629655 2.472594 H 1.632474 -4.150293 2.985029 H -0.023070 -3.879559 3.561176 Methylamine-30water-NPT-pos-1_07342 FINAL SINGLE POINT ENERGY -95.740541373597 Magnitude (Debye) : 1.43894 N 1.537808 -2.788905 4.437181 H 2.477478 -2.496342 4.186035 H 1.102851 -1.943399 4.688041 C 0.893668 -3.347399 3.260120 H 0.677318 -2.650850 2.481311 H 1.629369 -4.152044 2.998512 H -0.015390 -3.883077 3.550192 Methylamine-30water-NPT-pos-1_07343 FINAL SINGLE POINT ENERGY -95.741244241047 Magnitude (Debye) : 1.44512 N 1.534484 -2.779858 4.437716 H 2.481224 -2.493872 4.186294 H 1.111534 -1.915417 4.685593 C 0.890084 -3.357659 3.258569 H 0.681370 -2.666735 2.484079 H 1.618856 -4.147988 3.005603 H -0.007328 -3.884182 3.538354 Methylamine-30water-NPT-pos-1_07344 FINAL SINGLE POINT ENERGY -95.741916057942 Magnitude (Debye) : 1.44308 N 1.531588 -2.770957 4.438343 H 2.482439 -2.493240 4.184370 H 1.112536 -1.881887 4.686058 C 0.887555 -3.369234 3.257885 H 0.685729 -2.675338 2.478542 H 1.604181 -4.141287 3.005600 H -0.003240 -3.885248 3.527684 Methylamine-30water-NPT-pos-1_07345 FINAL SINGLE POINT ENERGY -95.742009415425 Magnitude (Debye) : 1.43472 N 1.528880 -2.761836 4.439078 H 2.480299 -2.494626 4.180504 H 1.108987 -1.850724 4.686609 C 0.886072 -3.381285 3.258081 H 0.690405 -2.677540 2.465606 H 1.589901 -4.136353 2.997843 H -0.006822 -3.888219 3.519831 Methylamine-30water-NPT-pos-1_07346 FINAL SINGLE POINT ENERGY -95.742037349689 Magnitude (Debye) : 1.42362 N 1.526050 -2.752224 4.439886 H 2.475091 -2.497741 4.174918 H 1.103674 -1.828834 4.684690 C 0.885369 -3.392876 3.258990 H 0.695802 -2.676540 2.448838 H 1.580491 -4.137498 2.982037 H -0.019232 -3.893639 3.515474 Methylamine-30water-NPT-pos-1_07347 FINAL SINGLE POINT ENERGY -95.742534641352 Magnitude (Debye) : 1.41477 N 1.522815 -2.742096 4.440659 H 2.468078 -2.501954 4.167790 H 1.098133 -1.819872 4.678694 C 0.885065 -3.403331 3.260390 H 0.702289 -2.676216 2.432655 H 1.578284 -4.146879 2.958868 H -0.038240 -3.900387 3.514158 Methylamine-30water-NPT-pos-1_07348 FINAL SINGLE POINT ENERGY -95.743002329896 Magnitude (Debye) : 1.41322 N 1.518996 -2.731706 4.441230 H 2.460995 -2.506458 4.159312 H 1.092406 -1.823564 4.668192 C 0.884878 -3.412435 3.262051 H 0.709938 -2.679730 2.420785 H 1.582172 -4.163186 2.930540 H -0.059193 -3.906388 3.514688 Methylamine-30water-NPT-pos-1_07349 FINAL SINGLE POINT ENERGY -95.742508152250 Magnitude (Debye) : 1.42207 N 1.514586 -2.721576 4.441389 H 2.455286 -2.510422 4.149785 H 1.084993 -1.835688 4.653940 C 0.884717 -3.420354 3.263751 H 0.718490 -2.688843 2.415525 H 1.588426 -4.182435 2.900593 H -0.076975 -3.909663 3.515753 Methylamine-30water-NPT-pos-1_07350 FINAL SINGLE POINT ENERGY -95.741081881016 Magnitude (Debye) : 1.44129 N 1.509786 -2.712429 4.440903 H 2.451435 -2.513077 4.139715 H 1.073059 -1.848846 4.637623 C 0.884645 -3.427424 3.265311 H 0.727404 -2.703734 2.417514 H 1.592773 -4.200070 2.873027 H -0.087645 -3.909025 3.516398 Methylamine-30water-NPT-pos-1_07351 FINAL SINGLE POINT ENERGY -95.739984832621 Magnitude (Debye) : 1.46770 N 1.504932 -2.704994 4.439571 H 2.448778 -2.513697 4.129820 H 1.053537 -1.855162 4.621092 C 0.884800 -3.433983 3.266638 H 0.735931 -2.723018 2.425694 H 1.592037 -4.212641 2.851376 H -0.089325 -3.904347 3.516244 Methylamine-30water-NPT-pos-1_07352 FINAL SINGLE POINT ENERGY -95.740038150334 Magnitude (Debye) : 1.49603 N 1.500286 -2.699679 4.437301 H 2.445928 -2.511533 4.120907 H 1.025395 -1.850941 4.605227 C 0.885368 -3.440291 3.267760 H 0.743178 -2.743901 2.437386 H 1.584825 -4.218521 2.838140 H -0.082522 -3.896555 3.515555 Methylamine-30water-NPT-pos-1_07353 FINAL SINGLE POINT ENERGY -95.740284953157 Magnitude (Debye) : 1.52048 N 1.495853 -2.696367 4.434141 H 2.441472 -2.505816 4.113638 H 0.991273 -1.839338 4.589462 C 0.886555 -3.446472 3.268813 H 0.748209 -2.762632 2.448696 H 1.571646 -4.218041 2.834494 H -0.070069 -3.887493 3.515193 Methylamine-30water-NPT-pos-1_07354 FINAL SINGLE POINT ENERGY -95.739773673005 Magnitude (Debye) : 1.53601 N 1.491398 -2.694588 4.430207 H 2.434562 -2.495853 4.108349 H 0.956346 -1.827707 4.572551 C 0.888543 -3.452461 3.269983 H 0.750223 -2.775504 2.455587 H 1.554834 -4.213432 2.840151 H -0.056575 -3.879566 3.516446 Methylamine-30water-NPT-pos-1_07355 FINAL SINGLE POINT ENERGY -95.739085272405 Magnitude (Debye) : 1.53949 N 1.486611 -2.693828 4.425612 H 2.425144 -2.481184 4.105006 H 0.925754 -1.822980 4.553579 C 0.891390 -3.457947 3.271412 H 0.748802 -2.780328 2.455508 H 1.538300 -4.208617 2.853353 H -0.047067 -3.875087 3.520644 Methylamine-30water-NPT-pos-1_07356 FINAL SINGLE POINT ENERGY -95.739325231560 Magnitude (Debye) : 1.53105 N 1.481240 -2.693721 4.420440 H 2.413823 -2.461699 4.103291 H 0.902850 -1.829064 4.532419 C 0.894905 -3.462427 3.273137 H 0.744120 -2.777558 2.448626 H 1.526800 -4.208501 2.871258 H -0.044899 -3.875377 3.528566 Methylamine-30water-NPT-pos-1_07357 FINAL SINGLE POINT ENERGY -95.740760537397 Magnitude (Debye) : 1.51487 N 1.475176 -2.694106 4.414749 H 2.401487 -2.437729 4.102769 H 0.888496 -1.846155 4.509770 C 0.898653 -3.465425 3.275080 H 0.736951 -2.770129 2.437593 H 1.524345 -4.217276 2.890960 H -0.050040 -3.880162 3.539949 Methylamine-30water-NPT-pos-1_07358 FINAL SINGLE POINT ENERGY -95.742322999060 Magnitude (Debye) : 1.49780 N 1.468520 -2.695038 4.408580 H 2.388826 -2.410075 4.103045 H 0.880802 -1.870782 4.487022 C 0.902142 -3.466773 3.277050 H 0.728466 -2.762172 2.426097 H 1.532160 -4.236080 2.910838 H -0.059178 -3.887791 3.553489 Methylamine-30water-NPT-pos-1_07359 FINAL SINGLE POINT ENERGY -95.742556879736 Magnitude (Debye) : 1.48633 N 1.461599 -2.696760 4.401970 H 2.376015 -2.379974 4.103850 H 0.875267 -1.896366 4.466007 C 0.905063 -3.466751 3.278776 H 0.719953 -2.757610 2.417397 H 1.547856 -4.261904 2.931044 H -0.067519 -3.896085 3.567360 Methylamine-30water-NPT-pos-1_07360 FINAL SINGLE POINT ENERGY -95.741596513055 Magnitude (Debye) : 1.48414 N 1.454885 -2.699565 4.394982 H 2.362705 -2.348958 4.104994 H 0.866052 -1.915197 4.448597 C 0.907351 -3.465957 3.279981 H 0.712561 -2.759265 2.413506 H 1.566767 -4.289033 2.952640 H -0.070794 -3.903162 3.579819 Methylamine-30water-NPT-pos-1_07361 FINAL SINGLE POINT ENERGY -95.740978231626 Magnitude (Debye) : 1.49120 N 1.448767 -2.703535 4.387740 H 2.348294 -2.318608 4.106266 H 0.848996 -1.922407 4.436260 C 0.909103 -3.465082 3.280465 H 0.707137 -2.768461 2.414879 H 1.584104 -4.311596 2.976410 H -0.066490 -3.907903 3.589625 Methylamine-30water-NPT-pos-1_07362 FINAL SINGLE POINT ENERGY -95.741053499982 Magnitude (Debye) : 1.50372 N 1.443318 -2.708310 4.380435 H 2.332285 -2.290312 4.107340 H 0.824484 -1.919387 4.429809 C 0.910501 -3.464744 3.280144 H 0.704117 -2.784917 2.420336 H 1.596377 -4.325329 3.002291 H -0.054329 -3.910123 3.596232 Methylamine-30water-NPT-pos-1_07363 FINAL SINGLE POINT ENERGY -95.740891217185 Magnitude (Debye) : 1.51529 N 1.438306 -2.713179 4.373306 H 2.314579 -2.265107 4.107744 H 0.796930 -1.912612 4.429457 C 0.911778 -3.465409 3.279059 H 0.703479 -2.806811 2.427117 H 1.601934 -4.328253 3.029356 H -0.036292 -3.910587 3.599850 Methylamine-30water-NPT-pos-1_07364 FINAL SINGLE POINT ENERGY -95.740094787762 Magnitude (Debye) : 1.51976 N 1.433394 -2.717386 4.366604 H 2.295618 -2.243601 4.106882 H 0.771680 -1.909409 4.434986 C 0.913182 -3.467356 3.277352 H 0.704763 -2.831115 2.431221 H 1.601073 -4.320833 3.056003 H -0.016273 -3.910884 3.601371 Methylamine-30water-NPT-pos-1_07365 FINAL SINGLE POINT ENERGY -95.739215590356 Magnitude (Debye) : 1.51332 N 1.428300 -2.720357 4.360563 H 2.276356 -2.225966 4.104111 H 0.752621 -1.914914 4.445921 C 0.914910 -3.470637 3.275222 H 0.707250 -2.854411 2.428377 H 1.596050 -4.305994 3.080195 H 0.000800 -3.913053 3.602106 Methylamine-30water-NPT-pos-1_07366 FINAL SINGLE POINT ENERGY -95.739060814070 Magnitude (Debye) : 1.49448 N 1.422873 -2.721788 4.355375 H 2.258051 -2.212000 4.098861 H 0.741270 -1.931075 4.461699 C 0.916979 -3.475051 3.272851 H 0.710312 -2.874174 2.415694 H 1.590908 -4.288894 3.099729 H 0.010556 -3.918874 3.603218 Methylamine-30water-NPT-pos-1_07367 FINAL SINGLE POINT ENERGY -95.739865137137 Magnitude (Debye) : 1.46362 N 1.417124 -2.721665 4.351155 H 2.241902 -2.201273 4.090762 H 0.736551 -1.956586 4.481892 C 0.919120 -3.480193 3.270314 H 0.713762 -2.889853 2.393201 H 1.590655 -4.275900 3.112618 H 0.011027 -3.929011 3.605019 Methylamine-30water-NPT-pos-1_07368 FINAL SINGLE POINT ENERGY -95.741136670107 Magnitude (Debye) : 1.42334 N 1.411259 -2.720257 4.347911 H 2.228636 -2.193311 4.079756 H 0.734837 -1.987154 4.506462 C 0.920861 -3.485655 3.267567 H 0.717913 -2.902888 2.364037 H 1.599337 -4.272236 3.117616 H 0.003557 -3.942655 3.606624 Methylamine-30water-NPT-pos-1_07369 FINAL SINGLE POINT ENERGY -95.742203638339 Magnitude (Debye) : 1.37898 N 1.405661 -2.718047 4.345529 H 2.218213 -2.187690 4.066149 H 0.730667 -2.016544 4.535924 C 0.921805 -3.491297 3.264478 H 0.723321 -2.915695 2.333112 H 1.617637 -4.279208 3.114683 H -0.007994 -3.957973 3.606302 Methylamine-30water-NPT-pos-1_07370 FINAL SINGLE POINT ENERGY -95.742873969432 Magnitude (Debye) : 1.33736 N 1.400742 -2.715549 4.343809 H 2.209782 -2.183996 4.050574 H 0.719030 -2.039172 4.570979 C 0.921843 -3.497316 3.260883 H 0.730460 -2.930500 2.305391 H 1.642204 -4.293530 3.105009 H -0.019025 -3.972973 3.602227 Methylamine-30water-NPT-pos-1_07371 FINAL SINGLE POINT ENERGY -95.743247956832 Magnitude (Debye) : 1.30421 N 1.396687 -2.713049 4.342566 H 2.201964 -2.181670 4.033865 H 0.698773 -2.053455 4.611353 C 0.921133 -3.504067 3.256645 H 0.739521 -2.948631 2.284702 H 1.667499 -4.309548 3.090562 H -0.025769 -3.986179 3.593103 Methylamine-30water-NPT-pos-1_07372 FINAL SINGLE POINT ENERGY -95.743093478766 Magnitude (Debye) : 1.28198 N 1.393325 -2.710530 4.341720 H 2.193317 -2.179895 4.016893 H 0.673901 -2.062617 4.654778 C 0.919971 -3.511839 3.251683 H 0.750334 -2.970253 2.273147 H 1.688243 -4.321975 3.073532 H -0.026176 -3.996962 3.578484 Methylamine-30water-NPT-pos-1_07373 FINAL SINGLE POINT ENERGY -95.742496088892 Magnitude (Debye) : 1.26980 N 1.390267 -2.707844 4.341284 H 2.182766 -2.177595 4.000419 H 0.650993 -2.071918 4.697449 C 0.918704 -3.520747 3.246008 H 0.762369 -2.994316 2.270812 H 1.700852 -4.327375 3.055951 H -0.020255 -4.005642 3.558855 Methylamine-30water-NPT-pos-1_07374 FINAL SINGLE POINT ENERGY -95.741894086276 Magnitude (Debye) : 1.26484 N 1.387131 -2.704917 4.341289 H 2.169807 -2.173562 3.985014 H 0.635779 -2.085581 4.735413 C 0.917693 -3.530727 3.239751 H 0.774772 -3.018619 2.275660 H 1.703914 -4.324566 3.039500 H -0.010047 -4.013465 3.535556 Methylamine-30water-NPT-pos-1_07375 FINAL SINGLE POINT ENERGY -95.741472674856 Magnitude (Debye) : 1.26365 N 1.383673 -2.701835 4.341710 H 2.154435 -2.166641 3.971059 H 0.631294 -2.105492 4.765712 C 0.917283 -3.541556 3.233187 H 0.786450 -3.040028 2.283734 H 1.698292 -4.314629 3.025366 H 0.000795 -4.022394 3.510552 Methylamine-30water-NPT-pos-1_07376 FINAL SINGLE POINT ENERGY -95.741040551574 Magnitude (Debye) : 1.26285 N 1.379843 -2.698842 4.342429 H 2.136918 -2.155948 3.958813 H 0.637334 -2.131071 4.787078 C 0.917697 -3.552875 3.226711 H 0.796228 -3.055032 2.290057 H 1.687121 -4.300791 3.014115 H 0.008078 -4.034561 3.485965 Methylamine-30water-NPT-pos-1_07377 FINAL SINGLE POINT ENERGY -95.740314192944 Magnitude (Debye) : 1.25994 N 1.375816 -2.696316 4.343198 H 2.117531 -2.141065 3.948484 H 0.650333 -2.159470 4.800418 C 0.918904 -3.564213 3.220748 H 0.803107 -3.060812 2.290479 H 1.675535 -4.288045 3.005577 H 0.008779 -4.051364 3.463453 Methylamine-30water-NPT-pos-1_07378 FINAL SINGLE POINT ENERGY -95.739316285317 Magnitude (Debye) : 1.25425 N 1.371985 -2.694734 4.343643 H 2.096399 -2.122127 3.940273 H 0.663701 -2.186059 4.808954 C 0.920552 -3.575044 3.215599 H 0.806553 -3.056497 2.283800 H 1.669539 -4.281998 2.998949 H 0.002598 -4.072652 3.443738 Methylamine-30water-NPT-pos-1_07379 FINAL SINGLE POINT ENERGY -95.738874808839 Magnitude (Debye) : 1.24795 N 1.368846 -2.694571 4.343334 H 2.073484 -2.099743 3.934321 H 0.669639 -2.205852 4.817264 C 0.922133 -3.584924 3.211327 H 0.806655 -3.043741 2.272473 H 1.673608 -4.286583 2.993341 H -0.007840 -4.096655 3.426656 Methylamine-30water-NPT-pos-1_07380 FINAL SINGLE POINT ENERGY -95.739467836995 Magnitude (Debye) : 1.24668 N 1.366711 -2.696101 4.341983 H 2.048655 -2.074781 3.930616 H 0.663143 -2.216233 4.828501 C 0.923299 -3.593664 3.207750 H 0.804042 -3.026082 2.261212 H 1.688108 -4.301738 2.988511 H -0.018295 -4.120728 3.411610 Methylamine-30water-NPT-pos-1_07381 FINAL SINGLE POINT ENERGY -95.739825786526 Magnitude (Debye) : 1.25784 N 1.365458 -2.699246 4.339634 H 2.021744 -2.048178 3.928920 H 0.645433 -2.218994 4.841710 C 0.924030 -3.601350 3.204537 H 0.799641 -3.007648 2.254814 H 1.709057 -4.323307 2.985055 H -0.024646 -4.142291 3.398055 Methylamine-30water-NPT-pos-1_07382 FINAL SINGLE POINT ENERGY -95.738936463819 Magnitude (Debye) : 1.28586 N 1.364627 -2.703649 4.336602 H 1.992604 -2.020906 3.928814 H 0.622561 -2.219059 4.852566 C 0.924554 -3.608196 3.201355 H 0.794409 -2.992027 2.256615 H 1.730494 -4.345323 2.983856 H -0.024125 -4.159485 3.385761 Methylamine-30water-NPT-pos-1_07383 FINAL SINGLE POINT ENERGY -95.737758917422 Magnitude (Debye) : 1.32954 N 1.363719 -2.708884 4.333257 H 1.961187 -1.994053 3.929787 H 0.601177 -2.221554 4.856447 C 0.925202 -3.614391 3.197981 H 0.789153 -2.981619 2.267853 H 1.747089 -4.362434 2.985475 H -0.015882 -4.171506 3.374902 Methylamine-30water-NPT-pos-1_07384 FINAL SINGLE POINT ENERGY -95.737671493294 Magnitude (Debye) : 1.38357 N 1.362392 -2.714593 4.329884 H 1.927652 -1.968826 3.931303 H 0.585742 -2.230049 4.850551 C 0.926319 -3.620037 3.194360 H 0.784413 -2.977324 2.287513 H 1.755488 -4.371133 2.989899 H -0.001122 -4.178721 3.366046 Methylamine-30water-NPT-pos-1_07385 FINAL SINGLE POINT ENERGY -95.738723533205 Magnitude (Debye) : 1.44127 N 1.360508 -2.720532 4.326631 H 1.892474 -1.946438 3.932807 H 0.577681 -2.246127 4.834504 C 0.928232 -3.625154 3.190623 H 0.780376 -2.978402 2.312409 H 1.754716 -4.370111 2.996537 H 0.017119 -4.182621 3.360081 Methylamine-30water-NPT-pos-1_07386 FINAL SINGLE POINT ENERGY -95.739673537839 Magnitude (Debye) : 1.49624 N 1.358133 -2.726590 4.323514 H 1.856503 -1.927910 3.933707 H 0.575287 -2.269414 4.810308 C 0.931195 -3.629705 3.187077 H 0.776818 -2.982537 2.337526 H 1.746251 -4.360317 3.004280 H 0.034640 -4.185467 3.358069 Methylamine-30water-NPT-pos-1_07387 FINAL SINGLE POINT ENERGY -95.739370021469 Magnitude (Debye) : 1.54302 N 1.355526 -2.732796 4.320427 H 1.820939 -1.913908 3.933380 H 0.573862 -2.297749 4.782050 C 0.935283 -3.633613 3.184152 H 0.773134 -2.986402 2.356979 H 1.733998 -4.344962 3.011576 H 0.047383 -4.189535 3.360961 Methylamine-30water-NPT-pos-1_07388 FINAL SINGLE POINT ENERGY -95.738273263052 Magnitude (Debye) : 1.57743 N 1.353077 -2.739289 4.317185 H 1.787173 -1.904629 3.931238 H 0.566680 -2.327821 4.755046 C 0.940268 -3.636754 3.182270 H 0.768566 -2.987017 2.365864 H 1.723866 -4.329172 3.016562 H 0.053096 -4.196087 3.369208 Methylamine-30water-NPT-pos-1_07389 FINAL SINGLE POINT ENERGY -95.738193424084 Magnitude (Debye) : 1.59727 N 1.351119 -2.746202 4.313627 H 1.756513 -1.899769 3.926843 H 0.547900 -2.356735 4.733882 C 0.945617 -3.638953 3.181662 H 0.762654 -2.983495 2.362374 H 1.722225 -4.318646 3.017393 H 0.052394 -4.204731 3.382436 Methylamine-30water-NPT-pos-1_07390 FINAL SINGLE POINT ENERGY -95.739614178003 Magnitude (Debye) : 1.60362 N 1.349648 -2.753504 4.309755 H 1.729923 -1.898615 3.920034 H 0.516724 -2.383849 4.720128 C 0.950732 -3.640086 3.182246 H 0.755580 -2.977761 2.348572 H 1.732914 -4.317017 3.012835 H 0.048380 -4.213716 3.399427 Methylamine-30water-NPT-pos-1_07391 FINAL SINGLE POINT ENERGY -95.740653108547 Magnitude (Debye) : 1.60132 N 1.348247 -2.760970 4.305744 H 1.707864 -1.900247 3.911011 H 0.478706 -2.410810 4.711988 C 0.955287 -3.640257 3.183654 H 0.748105 -2.973503 2.329106 H 1.754671 -4.323612 3.002827 H 0.045181 -4.220881 3.418420 Methylamine-30water-NPT-pos-1_07392 FINAL SINGLE POINT ENERGY -95.739913170289 Magnitude (Debye) : 1.59709 N 1.346325 -2.768297 4.301808 H 1.690303 -1.903779 3.900346 H 0.442471 -2.439681 4.706235 C 0.959325 -3.639819 3.185364 H 0.741193 -2.974394 2.309149 H 1.781805 -4.334041 2.988492 H 0.046434 -4.224572 3.437544 Methylamine-30water-NPT-pos-1_07393 FINAL SINGLE POINT ENERGY -95.738307404623 Magnitude (Debye) : 1.59606 N 1.343409 -2.775203 4.298104 H 1.676851 -1.908541 3.888920 H 0.415637 -2.471383 4.700164 C 0.963111 -3.639226 3.186853 H 0.735638 -2.982879 2.292921 H 1.807365 -4.342912 2.971590 H 0.054323 -4.224158 3.455188 Methylamine-30water-NPT-pos-1_07394 FINAL SINGLE POINT ENERGY -95.737545509794 Magnitude (Debye) : 1.59924 N 1.339288 -2.781473 4.294699 H 1.666934 -1.914130 3.877829 H 0.402659 -2.505369 4.692443 C 0.966969 -3.638895 3.187693 H 0.731864 -2.999732 2.283017 H 1.825792 -4.346023 2.953945 H 0.069168 -4.220218 3.470257 Methylamine-30water-NPT-pos-1_07395 FINAL SINGLE POINT ENERGY -95.738122481228 Magnitude (Debye) : 1.60351 N 1.334052 -2.786965 4.291590 H 1.659936 -1.920311 3.868236 H 0.404090 -2.539912 4.683315 C 0.971207 -3.639153 3.187597 H 0.729813 -3.024044 2.280156 H 1.834008 -4.341211 2.937105 H 0.089405 -4.214518 3.482315 Methylamine-30water-NPT-pos-1_07396 FINAL SINGLE POINT ENERGY -95.738894181570 Magnitude (Debye) : 1.60380 N 1.328094 -2.791630 4.288700 H 1.655293 -1.926862 3.861206 H 0.416285 -2.572457 4.674660 C 0.976088 -3.640226 3.186449 H 0.728877 -3.053378 2.283094 H 1.831629 -4.328464 2.922165 H 0.111928 -4.209790 3.491619 Methylamine-30water-NPT-pos-1_07397 FINAL SINGLE POINT ENERGY -95.738439822059 Magnitude (Debye) : 1.59555 N 1.322083 -2.795514 4.285878 H 1.652553 -1.933410 3.857555 H 0.431645 -2.600021 4.669879 C 0.981765 -3.642243 3.184329 H 0.727851 -3.084057 2.288728 H 1.820976 -4.309865 2.909615 H 0.132906 -4.209189 3.498936 Methylamine-30water-NPT-pos-1_07398 FINAL SINGLE POINT ENERGY -95.737104154407 Magnitude (Debye) : 1.57590 N 1.316796 -2.798742 4.282941 H 1.651401 -1.939321 3.857721 H 0.440830 -2.619877 4.672984 C 0.988166 -3.645238 3.181517 H 0.725028 -3.111795 2.292723 H 1.806997 -4.289452 2.899185 H 0.149133 -4.215384 3.505092 Methylamine-30water-NPT-pos-1_07399 FINAL SINGLE POINT ENERGY -95.736686717099 Magnitude (Debye) : 1.54384 N 1.312742 -2.801439 4.279788 H 1.651638 -1.943677 3.861717 H 0.438006 -2.630570 4.686320 C 0.994893 -3.649138 3.178415 H 0.718624 -3.132825 2.291033 H 1.796631 -4.272613 2.889812 H 0.159415 -4.229567 3.510375 Methylamine-30water-NPT-pos-1_07400 FINAL SINGLE POINT ENERGY -95.737810795914 Magnitude (Debye) : 1.50123 N 1.309829 -2.803658 4.276531 H 1.653127 -1.945433 3.869174 H 0.425426 -2.632530 4.708301 C 1.001289 -3.653784 3.175361 H 0.707534 -3.145252 2.281974 H 1.796760 -4.264408 2.880074 H 0.165070 -4.251015 3.514222 Methylamine-30water-NPT-pos-1_07401 FINAL SINGLE POINT ENERGY -95.739535001938 Magnitude (Debye) : 1.45368 N 1.307508 -2.805382 4.273436 H 1.655718 -1.943803 3.879492 H 0.411451 -2.627538 4.733987 C 1.006728 -3.659044 3.172420 H 0.692000 -3.149722 2.267350 H 1.810820 -4.266945 2.869258 H 0.169156 -4.277510 3.515452 Methylamine-30water-NPT-pos-1_07402 FINAL SINGLE POINT ENERGY -95.740765316814 Magnitude (Debye) : 1.40899 N 1.305197 -2.806551 4.270753 H 1.659184 -1.938736 3.892044 H 0.404664 -2.617741 4.757789 C 1.010927 -3.664930 3.169347 H 0.673609 -3.148832 2.251521 H 1.836644 -4.277882 2.858205 H 0.175098 -4.306240 3.512845 Methylamine-30water-NPT-pos-1_07403 FINAL SINGLE POINT ENERGY -95.741269772838 Magnitude (Debye) : 1.37323 N 1.302547 -2.807086 4.268610 H 1.663202 -1.931156 3.906280 H 0.410144 -2.605077 4.775559 C 1.013971 -3.671560 3.165760 H 0.654654 -3.145852 2.239356 H 1.867969 -4.291825 2.848887 H 0.185541 -4.334627 3.505634 Methylamine-30water-NPT-pos-1_07404 FINAL SINGLE POINT ENERGY -95.741635427129 Magnitude (Debye) : 1.34795 N 1.299509 -2.806916 4.267000 H 1.667437 -1.922775 3.921674 H 0.428464 -2.591051 4.785439 C 1.016151 -3.679023 3.161339 H 0.637401 -3.143662 2.234593 H 1.897816 -4.303050 2.843259 H 0.201745 -4.360871 3.493771 Methylamine-30water-NPT-pos-1_07405 FINAL SINGLE POINT ENERGY -95.742157274702 Magnitude (Debye) : 1.33077 N 1.296317 -2.806028 4.265796 H 1.671741 -1.915564 3.937560 H 0.455816 -2.576537 4.788135 C 1.017823 -3.687288 3.155945 H 0.623590 -3.144208 2.239107 H 1.920850 -4.307283 2.842490 H 0.223407 -4.384260 3.477987 Methylamine-30water-NPT-pos-1_07406 FINAL SINGLE POINT ENERGY -95.742453647471 Magnitude (Debye) : 1.31875 N 1.293435 -2.804520 4.264776 H 1.676328 -1.911145 3.953001 H 0.484665 -2.561535 4.786867 C 1.019344 -3.696191 3.149645 H 0.614154 -3.148305 2.252707 H 1.934255 -4.302270 2.846759 H 0.248770 -4.405301 3.459725 Methylamine-30water-NPT-pos-1_07407 FINAL SINGLE POINT ENERGY -95.742366129659 Magnitude (Debye) : 1.31057 N 1.291421 -2.802626 4.263666 H 1.681837 -1.910351 3.966756 H 0.505746 -2.545226 4.786392 C 1.021035 -3.705453 3.142710 H 0.609047 -3.155536 2.273127 H 1.937948 -4.287793 2.855289 H 0.275004 -4.425581 3.440945 Methylamine-30water-NPT-pos-1_07408 FINAL SINGLE POINT ENERGY -95.742148894341 Magnitude (Debye) : 1.30539 N 1.290635 -2.800638 4.262299 H 1.689200 -1.913050 3.977403 H 0.512301 -2.526888 4.790316 C 1.023101 -3.714724 3.135608 H 0.607148 -3.164262 2.296196 H 1.934663 -4.265577 2.866417 H 0.298959 -4.447204 3.423750 Methylamine-30water-NPT-pos-1_07409 FINAL SINGLE POINT ENERGY -95.741285236489 Magnitude (Debye) : 1.30133 N 1.290960 -2.798781 4.260781 H 1.699370 -1.918316 3.983574 H 0.504272 -2.507279 4.798096 C 1.025529 -3.723641 3.128961 H 0.606389 -3.171896 2.316479 H 1.929879 -4.239056 2.877742 H 0.318244 -4.471782 3.409870 Methylamine-30water-NPT-pos-1_07410 FINAL SINGLE POINT ENERGY -95.739560380235 Magnitude (Debye) : 1.29598 N 1.291857 -2.797135 4.259435 H 1.712981 -1.924947 3.984232 H 0.487722 -2.488742 4.805224 C 1.028028 -3.731879 3.123423 H 0.604394 -3.175787 2.328764 H 1.930896 -4.212641 2.886498 H 0.332171 -4.499400 3.400182 Methylamine-30water-NPT-pos-1_07411 FINAL SINGLE POINT ENERGY -95.738421834506 Magnitude (Debye) : 1.28802 N 1.292703 -2.795692 4.258566 H 1.730061 -1.932165 3.978914 H 0.470387 -2.473844 4.806292 C 1.030148 -3.739202 3.119466 H 0.599612 -3.174653 2.330139 H 1.944098 -4.190063 2.890359 H 0.341949 -4.528279 3.394564 Methylamine-30water-NPT-pos-1_07412 FINAL SINGLE POINT ENERGY -95.738801188269 Magnitude (Debye) : 1.27860 N 1.293050 -2.794405 4.258285 H 1.749898 -1.940107 3.967873 H 0.458129 -2.464178 4.797470 C 1.031596 -3.745494 3.117196 H 0.592233 -3.169605 2.321306 H 1.971051 -4.172468 2.888381 H 0.349992 -4.555433 3.392157 Methylamine-30water-NPT-pos-1_07413 FINAL SINGLE POINT ENERGY -95.739660678465 Magnitude (Debye) : 1.27160 N 1.292725 -2.793243 4.258489 H 1.771136 -1.949801 3.952052 H 0.453579 -2.459937 4.777360 C 1.032464 -3.750749 3.116362 H 0.584031 -3.163741 2.305975 H 2.006979 -4.158146 2.881278 H 0.358870 -4.577804 3.391844 Methylamine-30water-NPT-pos-1_07414 FINAL SINGLE POINT ENERGY -95.739721252818 Magnitude (Debye) : 1.27210 N 1.291840 -2.792232 4.258897 H 1.792112 -1.962636 3.932903 H 0.455794 -2.459844 4.747041 C 1.033159 -3.754986 3.116545 H 0.577343 -3.160707 2.289002 H 2.043527 -4.144239 2.870763 H 0.370464 -4.593240 3.392671 Methylamine-30water-NPT-pos-1_07415 FINAL SINGLE POINT ENERGY -95.738888392642 Magnitude (Debye) : 1.28431 N 1.290759 -2.791512 4.259119 H 1.811301 -1.979669 3.912093 H 0.460290 -2.461182 4.709789 C 1.034183 -3.758184 3.117326 H 0.574094 -3.163402 2.274753 H 2.072694 -4.128494 2.858699 H 0.385530 -4.601060 3.394125 Methylamine-30water-NPT-pos-1_07416 FINAL SINGLE POINT ENERGY -95.738240356131 Magnitude (Debye) : 1.31049 N 1.290014 -2.791344 4.258749 H 1.827722 -2.001057 3.891197 H 0.460033 -2.460180 4.670157 C 1.036001 -3.760280 3.118384 H 0.575289 -3.173337 2.266228 H 2.089076 -4.109938 2.846619 H 0.403599 -4.602244 3.396248 Methylamine-30water-NPT-pos-1_07417 FINAL SINGLE POINT ENERGY -95.739126964065 Magnitude (Debye) : 1.35044 N 1.290046 -2.792029 4.257523 H 1.841178 -2.025777 3.871432 H 0.448745 -2.453291 4.631907 C 1.038971 -3.761188 3.119522 H 0.580838 -3.190463 2.264705 H 2.090533 -4.088848 2.835544 H 0.423168 -4.599254 3.399606 Methylamine-30water-NPT-pos-1_07418 FINAL SINGLE POINT ENERGY -95.741133783322 Magnitude (Debye) : 1.40109 N 1.290870 -2.793752 4.255460 H 1.852281 -2.051687 3.853496 H 0.425673 -2.439130 4.595822 C 1.043295 -3.760843 3.120686 H 0.589497 -3.213203 2.269567 H 2.078292 -4.066546 2.825876 H 0.442176 -4.595421 3.405086 Methylamine-30water-NPT-pos-1_07419 FINAL SINGLE POINT ENERGY -95.742060949547 Magnitude (Debye) : 1.45671 N 1.291986 -2.796483 4.252798 H 1.862194 -2.075999 3.837594 H 0.396917 -2.419184 4.559900 C 1.048944 -3.759255 3.121994 H 0.598886 -3.238618 2.278299 H 2.056978 -4.045224 2.817253 H 0.458776 -4.593849 3.413517 Methylamine-30water-NPT-pos-1_07420 FINAL SINGLE POINT ENERGY -95.740887014517 Magnitude (Debye) : 1.50981 N 1.292695 -2.800015 4.249798 H 1.872121 -2.096128 3.823748 H 0.371480 -2.396521 4.521685 C 1.055585 -3.756573 3.123743 H 0.605744 -3.262906 2.286916 H 2.034320 -4.027710 2.808452 H 0.472138 -4.596209 3.425218 Methylamine-30water-NPT-pos-1_07421 FINAL SINGLE POINT ENERGY -95.739281054734 Magnitude (Debye) : 1.55294 N 1.292460 -2.804039 4.246594 H 1.882705 -2.110591 3.812241 H 0.356788 -2.374162 4.479994 C 1.062636 -3.753091 3.126325 H 0.606708 -3.282427 2.291244 H 2.019509 -4.016934 2.797622 H 0.482812 -4.602124 3.439722 Methylamine-30water-NPT-pos-1_07422 FINAL SINGLE POINT ENERGY -95.739567400903 Magnitude (Debye) : 1.58117 N 1.291075 -2.808190 4.243167 H 1.893707 -2.119440 3.803892 H 0.356648 -2.354223 4.435204 C 1.069505 -3.749194 3.129982 H 0.599640 -3.295055 2.288980 H 2.019356 -4.014841 2.783304 H 0.492382 -4.609603 3.455852 Methylamine-30water-NPT-pos-1_07423 FINAL SINGLE POINT ENERGY -95.741433310578 Magnitude (Debye) : 1.59389 N 1.288676 -2.812117 4.239397 H 1.904233 -2.123998 3.799912 H 0.370847 -2.337514 4.388874 C 1.075912 -3.745299 3.134551 H 0.584767 -3.300999 2.281207 H 2.034186 -4.021265 2.765835 H 0.502701 -4.616127 3.472106 Methylamine-30water-NPT-pos-1_07424 FINAL SINGLE POINT ENERGY -95.742320422866 Magnitude (Debye) : 1.59439 N 1.285684 -2.815555 4.235140 H 1.913365 -2.126160 3.801451 H 0.395292 -2.323268 4.343270 C 1.081957 -3.741816 3.139451 H 0.564615 -3.302352 2.271876 H 2.057847 -4.033890 2.747638 H 0.515201 -4.619676 3.487088 Methylamine-30water-NPT-pos-1_07425 FINAL SINGLE POINT ENERGY -95.740952716509 Magnitude (Debye) : 1.58804 N 1.282717 -2.818392 4.230317 H 1.920786 -2.127684 3.809152 H 0.422673 -2.309061 4.300800 C 1.087914 -3.739105 3.143928 H 0.542845 -3.301855 2.265789 H 2.081788 -4.049367 2.731983 H 0.530500 -4.619333 3.499828 Methylamine-30water-NPT-pos-1_07426 FINAL SINGLE POINT ENERGY -95.738716841242 Magnitude (Debye) : 1.58037 N 1.280416 -2.820647 4.224967 H 1.927114 -2.129696 3.822900 H 0.444541 -2.291563 4.263404 C 1.094034 -3.737435 3.147308 H 0.523005 -3.301896 2.266770 H 2.098847 -4.064502 2.721598 H 0.548294 -4.615505 3.509946 Methylamine-30water-NPT-pos-1_07427 FINAL SINGLE POINT ENERGY -95.737738943385 Magnitude (Debye) : 1.57549 N 1.279169 -2.822340 4.219266 H 1.933838 -2.132477 3.841823 H 0.455200 -2.268644 4.232139 C 1.100471 -3.736959 3.149111 H 0.507757 -3.304043 2.276799 H 2.104822 -4.076874 2.718004 H 0.567458 -4.609825 3.517673 Methylamine-30water-NPT-pos-1_07428 FINAL SINGLE POINT ENERGY -95.738312897847 Magnitude (Debye) : 1.57467 N 1.278914 -2.823320 4.213474 H 1.942892 -2.135562 3.864512 H 0.454885 -2.241552 4.207327 C 1.107260 -3.737700 3.149088 H 0.498522 -3.308937 2.295783 H 2.098719 -4.085062 2.721349 H 0.586320 -4.604735 3.523736 Methylamine-30water-NPT-pos-1_07429 FINAL SINGLE POINT ENERGY -95.739097009095 Magnitude (Debye) : 1.57591 N 1.279248 -2.823259 4.207852 H 1.955979 -2.138193 3.889385 H 0.448767 -2.214634 4.188998 C 1.114307 -3.739582 3.147254 H 0.495286 -3.316293 2.321601 H 2.082730 -4.088777 2.730376 H 0.603121 -4.602749 3.529092 Methylamine-30water-NPT-pos-1_07430 FINAL SINGLE POINT ENERGY -95.738885146768 Magnitude (Debye) : 1.57463 N 1.279741 -2.821801 4.202613 H 1.973858 -2.139962 3.915063 H 0.443204 -2.192906 4.177076 C 1.121352 -3.742486 3.143925 H 0.496493 -3.324951 2.350265 H 2.062224 -4.089001 2.742423 H 0.616567 -4.605535 3.534547 Methylamine-30water-NPT-pos-1_07431 FINAL SINGLE POINT ENERGY -95.737668865469 Magnitude (Debye) : 1.56487 N 1.280164 -2.818688 4.197911 H 1.995916 -2.141296 3.940558 H 0.442924 -2.179962 4.171318 C 1.127974 -3.746302 3.139722 H 0.499200 -3.333062 2.376432 H 2.045270 -4.087943 2.753668 H 0.626268 -4.613224 3.540397 Methylamine-30water-NPT-pos-1_07432 FINAL SINGLE POINT ENERGY -95.737003319282 Magnitude (Debye) : 1.54119 N 1.280546 -2.813837 4.193850 H 2.020281 -2.143408 3.965199 H 0.449922 -2.177070 4.171228 C 1.133696 -3.750962 3.135430 H 0.499882 -3.338620 2.394579 H 2.040516 -4.088325 2.760081 H 0.632809 -4.624384 3.546302 Methylamine-30water-NPT-pos-1_07433 FINAL SINGLE POINT ENERGY -95.738306123957 Magnitude (Debye) : 1.50084 N 1.281151 -2.807385 4.190486 H 2.044443 -2.147761 3.988433 H 0.463171 -2.182924 4.176048 C 1.138227 -3.756448 3.131686 H 0.496092 -3.340443 2.400907 H 2.052867 -4.091746 2.759244 H 0.637436 -4.636660 3.551444 Methylamine-30water-NPT-pos-1_07434 FINAL SINGLE POINT ENERGY -95.740371502585 Magnitude (Debye) : 1.44510 N 1.282408 -2.799723 4.187829 H 2.066065 -2.155400 4.009665 H 0.478656 -2.193729 4.184839 C 1.141661 -3.762769 3.128699 H 0.488063 -3.339075 2.394952 H 2.079992 -4.097343 2.751718 H 0.641574 -4.647663 3.554871 Methylamine-30water-NPT-pos-1_07435 FINAL SINGLE POINT ENERGY -95.741082173508 Magnitude (Debye) : 1.37952 N 1.284809 -2.791461 4.185835 H 2.083687 -2.166466 4.028223 H 0.490198 -2.203929 4.196645 C 1.144376 -3.769867 3.126260 H 0.478787 -3.336742 2.379539 H 2.113785 -4.102388 2.740390 H 0.646382 -4.655686 3.555847 Methylamine-30water-NPT-pos-1_07436 FINAL SINGLE POINT ENERGY -95.740543913869 Magnitude (Debye) : 1.31300 N 1.288695 -2.783272 4.184411 H 2.097153 -2.179972 4.043394 H 0.492074 -2.208319 4.210660 C 1.146802 -3.777532 3.123988 H 0.472460 -3.336356 2.359161 H 2.144995 -4.104044 2.728656 H 0.652459 -4.660126 3.554112 Methylamine-30water-NPT-pos-1_07437 FINAL SINGLE POINT ENERGY -95.740002513632 Magnitude (Debye) : 1.25579 N 1.293984 -2.775660 4.183432 H 2.107670 -2.193868 4.054463 H 0.482991 -2.205009 4.226166 C 1.149286 -3.785401 3.121526 H 0.472736 -3.340406 2.338207 H 2.166551 -4.100503 2.719186 H 0.659738 -4.661575 3.549988 Methylamine-30water-NPT-pos-1_07438 FINAL SINGLE POINT ENERGY -95.739799273511 Magnitude (Debye) : 1.21667 N 1.300101 -2.768843 4.182773 H 2.117356 -2.205465 4.060768 H 0.467613 -2.196383 4.242266 C 1.152072 -3.793002 3.118632 H 0.481766 -3.350335 2.319946 H 2.174684 -4.091242 2.713536 H 0.667555 -4.661628 3.544332 Methylamine-30water-NPT-pos-1_07439 FINAL SINGLE POINT ENERGY -95.739948310116 Magnitude (Debye) : 1.20031 N 1.306273 -2.762837 4.182331 H 2.128199 -2.212276 4.061808 H 0.453612 -2.186902 4.257800 C 1.155285 -3.799837 3.115215 H 0.499885 -3.366350 2.306125 H 2.169057 -4.076914 2.712128 H 0.674920 -4.662364 3.538316 Methylamine-30water-NPT-pos-1_07440 FINAL SINGLE POINT ENERGY -95.740372480963 Magnitude (Debye) : 1.20614 N 1.311917 -2.757592 4.182025 H 2.140743 -2.213002 4.057390 H 0.447655 -2.180405 4.271582 C 1.158908 -3.805480 3.111376 H 0.525609 -3.387428 2.296840 H 2.152801 -4.059223 2.714259 H 0.680942 -4.665579 3.533068 Methylamine-30water-NPT-pos-1_07441 FINAL SINGLE POINT ENERGY -95.740406152693 Magnitude (Debye) : 1.22868 N 1.316845 -2.753054 4.181787 H 2.153437 -2.208009 4.047736 H 0.453242 -2.178809 4.282706 C 1.162734 -3.809663 3.107460 H 0.555749 -3.411438 2.290484 H 2.132483 -4.040760 2.718122 H 0.685278 -4.672013 3.529270 Methylamine-30water-NPT-pos-1_07442 FINAL SINGLE POINT ENERGY -95.739573930048 Magnitude (Debye) : 1.25939 N 1.321247 -2.749221 4.181544 H 2.163274 -2.198965 4.033480 H 0.470112 -2.181830 4.290761 C 1.166396 -3.812321 3.104050 H 0.585813 -3.435440 2.283946 H 2.117230 -4.024621 2.721104 H 0.688355 -4.680991 3.526952 Methylamine-30water-NPT-pos-1_07443 FINAL SINGLE POINT ENERGY -95.738772326603 Magnitude (Debye) : 1.28955 N 1.325585 -2.746204 4.181197 H 2.167229 -2.187972 4.015537 H 0.494309 -2.187074 4.295949 C 1.169536 -3.813575 3.101800 H 0.611033 -3.456358 2.273492 H 2.115691 -4.013551 2.720858 H 0.691208 -4.690743 3.525584 Methylamine-30water-NPT-pos-1_07444 FINAL SINGLE POINT ENERGY -95.739105972501 Magnitude (Debye) : 1.31307 N 1.330441 -2.744242 4.180616 H 2.163531 -2.176750 3.994865 H 0.518940 -2.190513 4.299066 C 1.172104 -3.813657 3.101117 H 0.628033 -3.472009 2.256625 H 2.131241 -4.008862 2.716974 H 0.695065 -4.699159 3.524411 Methylamine-30water-NPT-pos-1_07445 FINAL SINGLE POINT ENERGY -95.740256127730 Magnitude (Debye) : 1.32834 N 1.336309 -2.743633 4.179661 H 2.152306 -2.166121 3.972217 H 0.536554 -2.187984 4.301182 C 1.174453 -3.812804 3.101908 H 0.636226 -3.481891 2.233971 H 2.159722 -4.010036 2.711644 H 0.700899 -4.704544 3.522803 Methylamine-30water-NPT-pos-1_07446 FINAL SINGLE POINT ENERGY -95.741135290806 Magnitude (Debye) : 1.33845 N 1.343306 -2.744538 4.178235 H 2.135553 -2.155811 3.947927 H 0.543170 -2.177844 4.302979 C 1.177123 -3.811163 3.103648 H 0.637709 -3.487030 2.209419 H 2.192432 -4.015383 2.708328 H 0.709123 -4.706078 3.520485 Methylamine-30water-NPT-pos-1_07447 FINAL SINGLE POINT ENERGY -95.740958679719 Magnitude (Debye) : 1.34922 N 1.351044 -2.746833 4.176317 H 2.116458 -2.144648 3.921874 H 0.540729 -2.162689 4.304251 C 1.180574 -3.808767 3.105656 H 0.635837 -3.489081 2.188291 H 2.220715 -4.022943 2.709962 H 0.719483 -4.703938 3.517603 Methylamine-30water-NPT-pos-1_07448 FINAL SINGLE POINT ENERGY -95.740193969020 Magnitude (Debye) : 1.36579 N 1.358859 -2.750148 4.173927 H 2.098170 -2.131275 3.893734 H 0.535084 -2.147996 4.304156 C 1.185090 -3.805574 3.107334 H 0.633788 -3.489492 2.175251 H 2.238518 -4.031016 2.718113 H 0.731132 -4.699166 3.514674 Methylamine-30water-NPT-pos-1_07449 FINAL SINGLE POINT ENERGY -95.740155443992 Magnitude (Debye) : 1.39084 N 1.366187 -2.754004 4.171071 H 2.082472 -2.115205 3.863502 H 0.532079 -2.139276 4.301890 C 1.190777 -3.801532 3.108289 H 0.633777 -3.489116 2.173107 H 2.243063 -4.038394 2.732901 H 0.742850 -4.693290 3.512429 Methylamine-30water-NPT-pos-1_07450 FINAL SINGLE POINT ENERGY -95.741425372334 Magnitude (Debye) : 1.42437 N 1.372784 -2.757906 4.167708 H 2.069224 -2.097503 3.831947 H 0.535187 -2.140212 4.297134 C 1.197566 -3.796649 3.108391 H 0.636802 -3.488132 2.182427 H 2.234895 -4.044505 2.753140 H 0.753361 -4.687782 3.511595 Methylamine-30water-NPT-pos-1_07451 FINAL SINGLE POINT ENERGY -95.743029516366 Magnitude (Debye) : 1.46363 N 1.378727 -2.761424 4.163766 H 2.056964 -2.080511 3.800621 H 0.544828 -2.152030 4.290207 C 1.205204 -3.791040 3.107791 H 0.642567 -3.486071 2.201512 H 2.217894 -4.049560 2.776487 H 0.761646 -4.683470 3.512655 Methylamine-30water-NPT-pos-1_07452 FINAL SINGLE POINT ENERGY -95.743315697750 Magnitude (Debye) : 1.50300 N 1.384338 -2.764281 4.159171 H 2.044088 -2.066837 3.771423 H 0.558384 -2.173439 4.282063 C 1.213248 -3.784941 3.106917 H 0.649519 -3.481889 2.226558 H 2.199077 -4.054671 2.799633 H 0.767150 -4.680216 3.515684 Methylamine-30water-NPT-pos-1_07453 FINAL SINGLE POINT ENERGY -95.741980790260 Magnitude (Debye) : 1.53484 N 1.390085 -2.766408 4.153890 H 2.029765 -2.058319 3.746062 H 0.570579 -2.200931 4.274194 C 1.221158 -3.778680 3.106385 H 0.655109 -3.474137 2.252198 H 2.187258 -4.061682 2.818861 H 0.769802 -4.677033 3.520351 Methylamine-30water-NPT-pos-1_07454 FINAL SINGLE POINT ENERGY -95.740904063464 Magnitude (Debye) : 1.55180 N 1.396460 -2.767930 4.147962 H 2.014301 -2.055352 3.725637 H 0.574833 -2.229854 4.268356 C 1.228521 -3.772660 3.106792 H 0.656646 -3.461414 2.272857 H 2.189518 -4.072291 2.831181 H 0.769893 -4.672561 3.526053 Methylamine-30water-NPT-pos-1_07455 FINAL SINGLE POINT ENERGY -95.741594291011 Magnitude (Debye) : 1.54989 N 1.403759 -2.769020 4.141536 H 1.999067 -2.056617 3.710384 H 0.566375 -2.256619 4.265980 C 1.235300 -3.767332 3.108423 H 0.652750 -3.443120 2.284845 H 2.206901 -4.086645 2.835514 H 0.767900 -4.665616 3.532094 Methylamine-30water-NPT-pos-1_07456 FINAL SINGLE POINT ENERGY -95.742651103128 Magnitude (Debye) : 1.53020 N 1.411840 -2.769737 4.134867 H 1.986142 -2.059216 3.699624 H 0.545751 -2.280771 4.267517 C 1.241798 -3.763114 3.111089 H 0.644540 -3.420105 2.287971 H 2.233682 -4.102785 2.832791 H 0.764305 -4.655575 3.537825 Methylamine-30water-NPT-pos-1_07457 FINAL SINGLE POINT ENERGY -95.741969349751 Magnitude (Debye) : 1.49794 N 1.420148 -2.769986 4.128286 H 1.977664 -2.059391 3.692040 H 0.519078 -2.304591 4.272261 C 1.248377 -3.760265 3.114215 H 0.635392 -3.394623 2.285182 H 2.261098 -4.117628 2.824968 H 0.759435 -4.642563 3.542758 Methylamine-30water-NPT-pos-1_07458 FINAL SINGLE POINT ENERGY -95.739814227263 Magnitude (Debye) : 1.46023 N 1.428020 -2.769613 4.122103 H 1.974902 -2.053885 3.686369 H 0.494616 -2.330754 4.278841 C 1.255262 -3.758828 3.117093 H 0.629421 -3.369587 2.280626 H 2.281392 -4.128368 2.814049 H 0.753379 -4.627445 3.546651 Methylamine-30water-NPT-pos-1_07459 FINAL SINGLE POINT ENERGY -95.738078150568 Magnitude (Debye) : 1.42444 N 1.435007 -2.768447 4.116532 H 1.977399 -2.041441 3.682201 H 0.479201 -2.360580 4.285869 C 1.262528 -3.758672 3.119097 H 0.630010 -3.347746 2.277834 H 2.289705 -4.133278 2.801621 H 0.746017 -4.611638 3.549526 Methylamine-30water-NPT-pos-1_07460 FINAL SINGLE POINT ENERGY -95.737974124372 Magnitude (Debye) : 1.39713 N 1.441010 -2.766312 4.111650 H 1.982888 -2.023368 3.680245 H 0.476472 -2.393619 4.292383 C 1.270128 -3.759560 3.119794 H 0.639037 -3.331155 2.278839 H 2.284480 -4.131975 2.788698 H 0.737169 -4.596728 3.551583 Methylamine-30water-NPT-pos-1_07461 FINAL SINGLE POINT ENERGY -95.739040731687 Magnitude (Debye) : 1.38292 N 1.446257 -2.763081 4.107429 H 1.988172 -2.002710 3.681783 H 0.486292 -2.427894 4.298113 C 1.277894 -3.761218 3.119000 H 0.656669 -3.320920 2.283970 H 2.267460 -4.125465 2.775613 H 0.726842 -4.583993 3.553023 Methylamine-30water-NPT-pos-1_07462 FINAL SINGLE POINT ENERGY -95.739652469714 Magnitude (Debye) : 1.38283 N 1.451228 -2.758758 4.103788 H 1.990343 -1.982752 3.687847 H 0.504652 -2.460316 4.303664 C 1.285518 -3.763380 3.116806 H 0.681385 -3.317058 2.291916 H 2.243657 -4.116131 2.761888 H 0.715475 -4.574037 3.553873 Methylamine-30water-NPT-pos-1_07463 FINAL SINGLE POINT ENERGY -95.738724831027 Magnitude (Debye) : 1.39304 N 1.456556 -2.753518 4.100640 H 1.987686 -1.965782 3.698642 H 0.524280 -2.487330 4.310544 C 1.292568 -3.765821 3.113579 H 0.710140 -3.318442 2.299893 H 2.220846 -4.107493 2.746229 H 0.704018 -4.566711 3.553915 Methylamine-30water-NPT-pos-1_07464 FINAL SINGLE POINT ENERGY -95.737429671261 Magnitude (Debye) : 1.40593 N 1.462825 -2.747674 4.097936 H 1.980070 -1.952360 3.713326 H 0.537118 -2.505971 4.320670 C 1.298618 -3.768389 3.109886 H 0.738793 -3.322924 2.304048 H 2.207542 -4.103359 2.727057 H 0.693789 -4.561367 3.552744 Methylamine-30water-NPT-pos-1_07465 FINAL SINGLE POINT ENERGY -95.737670347609 Magnitude (Debye) : 1.41387 N 1.470247 -2.741580 4.095709 H 1.968906 -1.941073 3.730046 H 0.538883 -2.515087 4.335192 C 1.303511 -3.771015 3.106251 H 0.763105 -3.327914 2.300451 H 2.209031 -4.106222 2.703894 H 0.686148 -4.557254 3.549932 Methylamine-30water-NPT-pos-1_07466 FINAL SINGLE POINT ENERGY -95.738943299954 Magnitude (Debye) : 1.41276 N 1.478465 -2.735552 4.094095 H 1.956663 -1.928907 3.746279 H 0.532153 -2.515742 4.353425 C 1.307511 -3.773682 3.102879 H 0.780197 -3.331452 2.286791 H 2.224180 -4.115942 2.678699 H 0.682134 -4.553876 3.545194 Methylamine-30water-NPT-pos-1_07467 FINAL SINGLE POINT ENERGY -95.739508728864 Magnitude (Debye) : 1.40271 N 1.486777 -2.729833 4.093260 H 1.945880 -1.912604 3.759540 H 0.524229 -2.510331 4.373135 C 1.311148 -3.776311 3.099533 H 0.789666 -3.333187 2.263900 H 2.246584 -4.130071 2.655465 H 0.682195 -4.551190 3.538524 Methylamine-30water-NPT-pos-1_07468 FINAL SINGLE POINT ENERGY -95.739057445744 Magnitude (Debye) : 1.38684 N 1.494554 -2.724530 4.093278 H 1.937964 -1.890742 3.768275 H 0.522490 -2.501399 4.391769 C 1.314919 -3.778687 3.095693 H 0.793382 -3.334375 2.235689 H 2.268550 -4.145345 2.638444 H 0.686114 -4.549599 3.530251 Methylamine-30water-NPT-pos-1_07469 FINAL SINGLE POINT ENERGY -95.738548265595 Magnitude (Debye) : 1.36999 N 1.501496 -2.719566 4.094056 H 1.932603 -1.865123 3.772306 H 0.531429 -2.490987 4.407474 C 1.319142 -3.780497 3.090813 H 0.794237 -3.336952 2.207465 H 2.284090 -4.158884 2.630729 H 0.693142 -4.549770 3.520979 Methylamine-30water-NPT-pos-1_07470 FINAL SINGLE POINT ENERGY -95.738868741256 Magnitude (Debye) : 1.35756 N 1.507652 -2.714740 4.095350 H 1.928366 -1.840094 3.772465 H 0.551770 -2.480428 4.419569 C 1.323945 -3.781425 3.084526 H 0.794931 -3.342560 2.184053 H 2.290030 -4.168746 2.633745 H 0.702306 -4.552311 3.511430 Methylamine-30water-NPT-pos-1_07471 FINAL SINGLE POINT ENERGY -95.740068748474 Magnitude (Debye) : 1.35415 N 1.513337 -2.709866 4.096814 H 1.923833 -1.820482 3.769827 H 0.580469 -2.470278 4.428710 C 1.329271 -3.781225 3.076747 H 0.797314 -3.352014 2.168666 H 2.286217 -4.174114 2.647225 H 0.712762 -4.557403 3.502233 Methylamine-30water-NPT-pos-1_07472 FINAL SINGLE POINT ENERGY -95.741317892693 Magnitude (Debye) : 1.36214 N 1.519037 -2.704901 4.098066 H 1.918390 -1.809731 3.765104 H 0.611267 -2.460301 4.436845 C 1.334878 -3.779759 3.067717 H 0.802178 -3.365162 2.162463 H 2.275564 -4.175425 2.669301 H 0.724032 -4.564564 3.493783 Methylamine-30water-NPT-pos-1_07473 FINAL SINGLE POINT ENERGY -95.741858677698 Magnitude (Debye) : 1.38001 N 1.525261 -2.699985 4.098754 H 1.912481 -1.808903 3.758368 H 0.636461 -2.449735 4.446669 C 1.340347 -3.776989 3.057987 H 0.809208 -3.380889 2.164420 H 2.263908 -4.174400 2.696732 H 0.736012 -4.572683 3.486222 Methylamine-30water-NPT-pos-1_07474 FINAL SINGLE POINT ENERGY -95.741878957806 Magnitude (Debye) : 1.40177 N 1.532293 -2.695377 4.098644 H 1.907479 -1.816399 3.748965 H 0.650479 -2.438077 4.460256 C 1.345180 -3.772953 3.048333 H 0.817026 -3.397213 2.171386 H 2.258922 -4.173650 2.725572 H 0.748787 -4.580298 3.479517 Methylamine-30water-NPT-pos-1_07475 FINAL SINGLE POINT ENERGY -95.741931293378 Magnitude (Debye) : 1.41925 N 1.539969 -2.691355 4.097702 H 1.905315 -1.828325 3.735647 H 0.653336 -2.425982 4.477471 C 1.349037 -3.767783 3.039581 H 0.823445 -3.411557 2.178501 H 2.267096 -4.175405 2.752460 H 0.762395 -4.586003 3.473586 Methylamine-30water-NPT-pos-1_07476 FINAL SINGLE POINT ENERGY -95.742107826231 Magnitude (Debye) : 1.42626 N 1.547743 -2.688119 4.096076 H 1.907828 -1.839807 3.717028 H 0.650355 -2.415217 4.495777 C 1.352011 -3.761754 3.032387 H 0.826193 -3.421372 2.180459 H 2.289783 -4.179770 2.775821 H 0.776669 -4.588798 3.468391 Methylamine-30water-NPT-pos-1_07477 FINAL SINGLE POINT ENERGY -95.742187066204 Magnitude (Debye) : 1.42115 N 1.555022 -2.685725 4.093947 H 1.915909 -1.847240 3.692475 H 0.648525 -2.407648 4.511654 C 1.354633 -3.755242 3.027079 H 0.824168 -3.425050 2.173692 H 2.322090 -4.184217 2.795712 H 0.791166 -4.588295 3.463991 Methylamine-30water-NPT-pos-1_07478 FINAL SINGLE POINT ENERGY -95.741986319389 Magnitude (Debye) : 1.40602 N 1.561453 -2.684032 4.091371 H 1.928840 -1.850223 3.663013 H 0.653189 -2.404349 4.522138 C 1.357534 -3.748566 3.023608 H 0.818481 -3.422600 2.158315 H 2.355947 -4.185027 2.812626 H 0.805179 -4.584731 3.460538 Methylamine-30water-NPT-pos-1_07479 FINAL SINGLE POINT ENERGY -95.741420833907 Magnitude (Debye) : 1.38443 N 1.567019 -2.682738 4.088231 H 1.944486 -1.851438 3.631411 H 0.666590 -2.405302 4.525671 C 1.361148 -3.741878 3.021634 H 0.812232 -3.415454 2.138056 H 2.383902 -4.179056 2.826665 H 0.817821 -4.578841 3.458225 Methylamine-30water-NPT-pos-1_07480 FINAL SINGLE POINT ENERGY -95.740754902821 Magnitude (Debye) : 1.36027 N 1.571985 -2.681529 4.084279 H 1.960244 -1.854650 3.601252 H 0.687521 -2.409417 4.522429 C 1.365655 -3.735190 3.020706 H 0.809136 -3.405618 2.118259 H 2.401094 -4.164642 2.837424 H 0.828199 -4.571614 3.457213 Methylamine-30water-NPT-pos-1_07481 FINAL SINGLE POINT ENERGY -95.740418672769 Magnitude (Debye) : 1.33807 N 1.576818 -2.680217 4.079239 H 1.974026 -1.862659 3.575758 H 0.711535 -2.414678 4.514337 C 1.371031 -3.728464 3.020440 H 0.812170 -3.394879 2.103751 H 2.405788 -4.141798 2.844167 H 0.835628 -4.563974 3.457532 Methylamine-30water-NPT-pos-1_07482 FINAL SINGLE POINT ENERGY -95.740661253235 Magnitude (Debye) : 1.32286 N 1.582062 -2.678789 4.072895 H 1.984820 -1.876212 3.556945 H 0.731991 -2.418493 4.504596 C 1.377090 -3.721667 3.020608 H 0.822859 -3.384405 2.097637 H 2.399442 -4.112149 2.845978 H 0.839851 -4.556494 3.458983 Methylamine-30water-NPT-pos-1_07483 FINAL SINGLE POINT ENERGY -95.741375072575 Magnitude (Debye) : 1.31848 N 1.588133 -2.677364 4.065207 H 1.992892 -1.893682 3.545173 H 0.742761 -2.418514 4.496264 C 1.383476 -3.714792 3.021152 H 0.841079 -3.374590 2.100851 H 2.386645 -4.078738 2.841825 H 0.841150 -4.549242 3.461093 Methylamine-30water-NPT-pos-1_07484 FINAL SINGLE POINT ENERGY -95.741805362759 Magnitude (Debye) : 1.32559 N 1.595048 -2.676095 4.056424 H 1.999726 -1.911249 3.539044 H 0.741915 -2.413742 4.490265 C 1.389693 -3.707850 3.022165 H 0.865063 -3.365012 2.112040 H 2.374554 -4.045584 2.830646 H 0.840312 -4.541870 3.463154 Methylamine-30water-NPT-pos-1_07485 FINAL SINGLE POINT ENERGY -95.741381054506 Magnitude (Debye) : 1.34123 N 1.602372 -2.675082 4.047091 H 2.007627 -1.923743 3.535826 H 0.733074 -2.404933 4.484662 C 1.395271 -3.700897 3.023842 H 0.891582 -3.354461 2.127670 H 2.370814 -4.016719 2.811613 H 0.838450 -4.533885 3.464375 Methylamine-30water-NPT-pos-1_07486 FINAL SINGLE POINT ENERGY -95.740765747782 Magnitude (Debye) : 1.36009 N 1.609480 -2.674314 4.037853 H 2.018752 -1.926573 3.532727 H 0.722815 -2.393855 4.476074 C 1.400053 -3.694092 3.026380 H 0.916486 -3.341173 2.142649 H 2.379754 -3.994783 2.784789 H 0.836739 -4.525010 3.464089 Methylamine-30water-NPT-pos-1_07487 FINAL SINGLE POINT ENERGY -95.740644773308 Magnitude (Debye) : 1.37658 N 1.615914 -2.673589 4.029202 H 2.033793 -1.918239 3.528590 H 0.717061 -2.382238 4.461618 C 1.404383 -3.687699 3.029794 H 0.935803 -3.323465 2.151912 H 2.399522 -3.980175 2.751824 H 0.836128 -4.515427 3.461919 Methylamine-30water-NPT-pos-1_07488 FINAL SINGLE POINT ENERGY -95.740591381150 Magnitude (Debye) : 1.38644 N 1.621575 -2.672498 4.021355 H 2.051384 -1.901420 3.524593 H 0.719062 -2.371183 4.439957 C 1.408901 -3.681952 3.033747 H 0.947168 -3.300726 2.152786 H 2.423368 -3.971572 2.715876 H 0.837125 -4.505840 3.457861 Methylamine-30water-NPT-pos-1_07489 FINAL SINGLE POINT ENERGY -95.739877791109 Magnitude (Debye) : 1.38754 N 1.626687 -2.670545 4.014310 H 2.068953 -1.881476 3.523188 H 0.728821 -2.360937 4.411532 C 1.414180 -3.676913 3.037524 H 0.950591 -3.274125 2.146496 H 2.443546 -3.967101 2.680674 H 0.839737 -4.497308 3.452233 Methylamine-30water-NPT-pos-1_07490 FINAL SINGLE POINT ENERGY -95.738528594181 Magnitude (Debye) : 1.38065 N 1.631686 -2.667343 4.007978 H 2.084154 -1.863895 3.526488 H 0.743209 -2.350836 4.378368 C 1.420526 -3.672475 3.040218 H 0.947927 -3.246337 2.137302 H 2.454173 -3.965137 2.649548 H 0.843619 -4.490920 3.445538 Methylamine-30water-NPT-pos-1_07491 FINAL SINGLE POINT ENERGY -95.737423497111 Magnitude (Debye) : 1.37021 N 1.637093 -2.662738 4.002286 H 2.095852 -1.852465 3.535318 H 0.756727 -2.339451 4.343540 C 1.427983 -3.668457 3.040997 H 0.941659 -3.220523 2.130212 H 2.452253 -3.964580 2.624863 H 0.848369 -4.487399 3.438286 Methylamine-30water-NPT-pos-1_07492 FINAL SINGLE POINT ENERGY -95.737564464711 Magnitude (Debye) : 1.36419 N 1.643339 -2.656815 3.997242 H 2.104479 -1.848443 3.548977 H 0.763509 -2.325181 4.310103 C 1.436366 -3.664695 3.039298 H 0.933972 -3.199396 2.129137 H 2.437818 -3.964928 2.607730 H 0.853815 -4.486763 3.430829 Methylamine-30water-NPT-pos-1_07493 FINAL SINGLE POINT ENERGY -95.738804241454 Magnitude (Debye) : 1.37118 N 1.650537 -2.649826 3.992987 H 2.111997 -1.850332 3.565347 H 0.760517 -2.307367 4.279791 C 1.445273 -3.661060 3.034906 H 0.926338 -3.184723 2.136090 H 2.413949 -3.966336 2.597777 H 0.860130 -4.488235 3.423320 Methylamine-30water-NPT-pos-1_07494 FINAL SINGLE POINT ENERGY -95.739618548664 Magnitude (Debye) : 1.39564 N 1.658352 -2.642101 3.989784 H 2.121550 -1.854236 3.581302 H 0.749660 -2.287089 4.252487 C 1.454095 -3.657433 3.027970 H 0.919397 -3.177161 2.151039 H 2.386751 -3.969717 2.592972 H 0.867728 -4.490485 3.415792 Methylamine-30water-NPT-pos-1_07495 FINAL SINGLE POINT ENERGY -95.739263550822 Magnitude (Debye) : 1.43470 N 1.666155 -2.633973 3.987899 H 2.136539 -1.855292 3.593587 H 0.736593 -2.266700 4.227000 C 1.462104 -3.653684 3.018972 H 0.912911 -3.176215 2.171989 H 2.364634 -3.976685 2.589824 H 0.877012 -4.492079 3.408335 Methylamine-30water-NPT-pos-1_07496 FINAL SINGLE POINT ENERGY -95.739027291702 Magnitude (Debye) : 1.47877 N 1.673362 -2.625666 3.987437 H 2.159026 -1.850338 3.600154 H 0.727560 -2.248561 4.202185 C 1.468688 -3.649706 3.008608 H 0.905762 -3.180293 2.195181 H 2.355741 -3.988868 2.584537 H 0.888168 -4.491948 3.401241 Methylamine-30water-NPT-pos-1_07497 FINAL SINGLE POINT ENERGY -95.739872941025 Magnitude (Debye) : 1.51629 N 1.679706 -2.617196 3.988243 H 2.188319 -1.840165 3.601152 H 0.726937 -2.234065 4.177519 C 1.473707 -3.645510 2.997566 H 0.896124 -3.186932 2.215619 H 2.363672 -4.006402 2.575110 H 0.901062 -4.489688 3.395058 Methylamine-30water-NPT-pos-1_07498 FINAL SINGLE POINT ENERGY -95.740795932697 Magnitude (Debye) : 1.53950 N 1.685300 -2.608417 3.989925 H 2.221143 -1.829034 3.598585 H 0.736149 -2.223257 4.153174 C 1.477644 -3.641276 2.986332 H 0.882096 -3.193446 2.228252 H 2.385099 -4.026793 2.562533 H 0.915283 -4.485605 3.390515 Methylamine-30water-NPT-pos-1_07499 FINAL SINGLE POINT ENERGY -95.740756871820 Magnitude (Debye) : 1.54682 N 1.690534 -2.599214 3.991982 H 2.253314 -1.822023 3.595040 H 0.753402 -2.214809 4.129881 C 1.481295 -3.637241 2.975143 H 0.862899 -3.198006 2.229828 H 2.412179 -4.045669 2.549647 H 0.930250 -4.480522 3.388365 Methylamine-30water-NPT-pos-1_07500 FINAL SINGLE POINT ENERGY -95.739918863307 Magnitude (Debye) : 1.54171 N 1.695941 -2.589650 3.993918 H 2.281388 -1.822739 3.592618 H 0.774039 -2.206224 4.108712 C 1.485313 -3.633521 2.964028 H 0.840001 -3.200497 2.220368 H 2.436835 -4.058591 2.539194 H 0.945357 -4.475398 3.389166 Methylamine-30water-NPT-pos-1_07501 FINAL SINGLE POINT ENERGY -95.739138324494 Magnitude (Debye) : 1.53043 N 1.702029 -2.579990 3.995321 H 2.303600 -1.832316 3.592426 H 0.791937 -2.194451 4.090737 C 1.489973 -3.630060 2.952907 H 0.817023 -3.202356 2.202944 H 2.453317 -4.062335 2.532777 H 0.960149 -4.470916 3.393058 Methylamine-30water-NPT-pos-1_07502 FINAL SINGLE POINT ENERGY -95.739173931627 Magnitude (Debye) : 1.52019 N 1.709057 -2.570620 3.995908 H 2.320255 -1.849238 3.594388 H 0.802373 -2.177087 4.076602 C 1.495200 -3.626693 2.941719 H 0.798400 -3.205548 2.182012 H 2.458950 -4.055338 2.530687 H 0.974445 -4.467187 3.399629 Methylamine-30water-NPT-pos-1_07503 FINAL SINGLE POINT ENERGY -95.739698435050 Magnitude (Debye) : 1.51701 N 1.716825 -2.561937 3.995559 H 2.333764 -1.869609 3.597242 H 0.804989 -2.153672 4.066303 C 1.500678 -3.623220 2.930527 H 0.787887 -3.211606 2.161741 H 2.454218 -4.037769 2.531982 H 0.988352 -4.463734 3.407933 Methylamine-30water-NPT-pos-1_07504 FINAL SINGLE POINT ENERGY -95.739691085920 Magnitude (Debye) : 1.52367 N 1.724695 -2.554261 3.994301 H 2.348111 -1.888079 3.598874 H 0.804027 -2.125897 4.059327 C 1.505925 -3.619432 2.919574 H 0.787678 -3.221152 2.145063 H 2.442792 -4.011485 2.534592 H 1.002165 -4.459747 3.416665 Methylamine-30water-NPT-pos-1_07505 FINAL SINGLE POINT ENERGY -95.739052642063 Magnitude (Debye) : 1.53858 N 1.731902 -2.547781 3.992219 H 2.367194 -1.899853 3.597320 H 0.805575 -2.096514 4.054946 C 1.510366 -3.615119 2.909271 H 0.798037 -3.233780 2.133288 H 2.431296 -3.979785 2.535510 H 1.016210 -4.454462 3.424432 Methylamine-30water-NPT-pos-1_07506 FINAL SINGLE POINT ENERGY -95.738781222075 Magnitude (Debye) : 1.55660 N 1.737946 -2.542457 3.989338 H 2.392386 -1.903176 3.592184 H 0.814551 -2.068018 4.052413 C 1.513481 -3.610097 2.900150 H 0.817197 -3.248078 2.125929 H 2.427820 -3.946597 2.531470 H 1.030718 -4.447529 3.430020 Methylamine-30water-NPT-pos-1_07507 FINAL SINGLE POINT ENERGY -95.739453830879 Magnitude (Debye) : 1.57125 N 1.742782 -2.538019 3.985554 H 2.421347 -1.900178 3.585199 H 0.833124 -2.041867 4.051036 C 1.515103 -3.604301 2.892728 H 0.841482 -3.261769 2.120645 H 2.438270 -3.914906 2.520395 H 1.045747 -4.439233 3.432604 Methylamine-30water-NPT-pos-1_07508 FINAL SINGLE POINT ENERGY -95.740265867127 Magnitude (Debye) : 1.57708 N 1.746756 -2.534112 3.980696 H 2.449463 -1.895178 3.579221 H 0.860362 -2.018198 4.050242 C 1.515704 -3.597853 2.887352 H 0.865922 -3.272084 2.113627 H 2.462433 -3.885477 2.502880 H 1.061164 -4.430569 3.431867 Methylamine-30water-NPT-pos-1_07509 FINAL SINGLE POINT ENERGY -95.740341741108 Magnitude (Debye) : 1.57114 N 1.750408 -2.530476 3.974620 H 2.472315 -1.892305 3.576725 H 0.892585 -1.995838 4.049667 C 1.516265 -3.590962 2.884103 H 0.885735 -3.276547 2.100978 H 2.494009 -3.857298 2.482055 H 1.076638 -4.423096 3.427985 Methylamine-30water-NPT-pos-1_07510 FINAL SINGLE POINT ENERGY -95.740048197396 Magnitude (Debye) : 1.55310 N 1.754288 -2.527022 3.967266 H 2.487337 -1.894107 3.578929 H 0.924437 -1.972679 4.049183 C 1.517771 -3.583741 2.882745 H 0.898313 -3.273984 2.081030 H 2.524552 -3.829080 2.461923 H 1.091703 -4.418574 3.421454 Methylamine-30water-NPT-pos-1_07511 FINAL SINGLE POINT ENERGY -95.740084095987 Magnitude (Debye) : 1.52486 N 1.758751 -2.523794 3.958675 H 2.494489 -1.901084 3.585557 H 0.950904 -1.946736 4.048798 C 1.520808 -3.576124 2.882745 H 0.904256 -3.265026 2.055907 H 2.547070 -3.800202 2.445834 H 1.105907 -4.418398 3.412766 Methylamine-30water-NPT-pos-1_07512 FINAL SINGLE POINT ENERGY -95.740400298392 Magnitude (Debye) : 1.49046 N 1.763783 -2.520865 3.949011 H 2.496396 -1.911652 3.594938 H 0.969632 -1.917678 4.048403 C 1.525497 -3.567939 2.883415 H 0.906400 -3.251620 2.030665 H 2.557505 -3.770847 2.435846 H 1.119027 -4.423031 3.402088 Methylamine-30water-NPT-pos-1_07513 FINAL SINGLE POINT ENERGY -95.740492422513 Magnitude (Debye) : 1.45592 N 1.768965 -2.518245 3.938565 H 2.497924 -1.922487 3.604394 H 0.981792 -1.887641 4.047541 C 1.531626 -3.559046 2.884128 H 0.907948 -3.236044 2.010926 H 2.554974 -3.741826 2.432582 H 1.131210 -4.431676 3.389136 Methylamine-30water-NPT-pos-1_07514 FINAL SINGLE POINT ENERGY -95.740359602443 Magnitude (Debye) : 1.42778 N 1.773675 -2.515862 3.927716 H 2.504676 -1.929686 3.611095 H 0.990718 -1.860385 4.045443 C 1.538763 -3.549411 2.884467 H 0.911191 -3.220171 2.000990 H 2.541736 -3.714401 2.435198 H 1.142919 -4.442421 3.373355 Methylamine-30water-NPT-pos-1_07515 FINAL SINGLE POINT ENERGY -95.740308512618 Magnitude (Debye) : 1.41069 N 1.777437 -2.513517 3.916830 H 2.520187 -1.930910 3.613311 H 0.999765 -1.839579 4.041262 C 1.546322 -3.539112 2.884263 H 0.917076 -3.205148 2.003015 H 2.523123 -3.690134 2.441362 H 1.154725 -4.452785 3.354293 Methylamine-30water-NPT-pos-1_07516 FINAL SINGLE POINT ENERGY -95.740216789700 Magnitude (Debye) : 1.40508 N 1.780203 -2.510857 3.906184 H 2.543548 -1.927093 3.611250 H 1.010873 -1.827453 4.034336 C 1.553628 -3.528307 2.883563 H 0.925187 -3.191317 2.016829 H 2.506961 -3.670694 2.447455 H 1.167053 -4.460429 3.331975 Methylamine-30water-NPT-pos-1_07517 FINAL SINGLE POINT ENERGY -95.740014482879 Magnitude (Debye) : 1.40666 N 1.782355 -2.507469 3.895974 H 2.569942 -1.921815 3.606602 H 1.024019 -1.824170 4.024373 C 1.560107 -3.517217 2.882559 H 0.933840 -3.178211 2.039967 H 2.501413 -3.657484 2.449525 H 1.180028 -4.463771 3.307097 Methylamine-30water-NPT-pos-1_07518 FINAL SINGLE POINT ENERGY -95.739945220292 Magnitude (Debye) : 1.40849 N 1.784515 -2.503060 3.886369 H 2.593487 -1.919037 3.601367 H 1.037199 -1.827745 4.011559 C 1.565596 -3.506127 2.881435 H 0.940301 -3.164644 2.067912 H 2.511013 -3.651067 2.445094 H 1.193433 -4.462345 3.281022 Methylamine-30water-NPT-pos-1_07519 FINAL SINGLE POINT ENERGY -95.739735137993 Magnitude (Debye) : 1.40417 N 1.787332 -2.497561 3.877534 H 2.609712 -1.921292 3.597004 H 1.046912 -1.834473 3.996523 C 1.570535 -3.495376 2.880220 H 0.941330 -3.148979 2.094888 H 2.533696 -3.650724 2.434544 H 1.206752 -4.456866 3.255593 Methylamine-30water-NPT-pos-1_07520 FINAL SINGLE POINT ENERGY -95.739241909058 Magnitude (Debye) : 1.39081 N 1.791298 -2.491108 3.869638 H 2.616763 -1.928968 3.594125 H 1.049416 -1.840159 3.980110 C 1.575741 -3.485279 2.878735 H 0.934365 -3.129812 2.115595 H 2.562205 -3.654610 2.420510 H 1.219253 -4.448971 3.232829 Methylamine-30water-NPT-pos-1_07521 FINAL SINGLE POINT ENERGY -95.738741154066 Magnitude (Debye) : 1.37009 N 1.796562 -2.483921 3.862850 H 2.615811 -1.940209 3.592436 H 1.042787 -1.842042 3.963005 C 1.581926 -3.476024 2.876596 H 0.919114 -3.106949 2.127401 H 2.588198 -3.660390 2.406087 H 1.230116 -4.440658 3.214562 Methylamine-30water-NPT-pos-1_07522 FINAL SINGLE POINT ENERGY -95.737952511482 Magnitude (Debye) : 1.34753 N 1.802802 -2.476199 3.857348 H 2.610988 -1.951144 3.590780 H 1.028553 -1.840189 3.945500 C 1.589378 -3.467624 2.873288 H 0.898294 -3.081932 2.131260 H 2.605256 -3.665842 2.393578 H 1.238629 -4.433534 3.202097 Methylamine-30water-NPT-pos-1_07523 FINAL SINGLE POINT ENERGY -95.736766991584 Magnitude (Debye) : 1.33089 N 1.809321 -2.468100 3.853271 H 2.608330 -1.956747 3.587443 H 1.011284 -1.836982 3.927634 C 1.597947 -3.459981 2.868326 H 0.876647 -3.057551 2.130467 H 2.609949 -3.669231 2.384081 H 1.244399 -4.428134 3.195994 Methylamine-30water-NPT-pos-1_07524 FINAL SINGLE POINT ENERGY -95.736153293689 Magnitude (Debye) : 1.32802 N 1.815394 -2.459736 3.850653 H 2.612931 -1.952782 3.581000 H 0.996458 -1.835264 3.909509 C 1.607191 -3.452979 2.861431 H 0.859088 -3.036781 2.128611 H 2.601961 -3.669523 2.377461 H 1.247482 -4.423686 3.196048 Methylamine-30water-NPT-pos-1_07525 FINAL SINGLE POINT ENERGY -95.736618653147 Magnitude (Debye) : 1.34403 N 1.820675 -2.451114 3.849346 H 2.625387 -1.938096 3.571421 H 0.988335 -1.836772 3.891449 C 1.616498 -3.446526 2.852630 H 0.849334 -3.021946 2.128259 H 2.584052 -3.666525 2.372331 H 1.248361 -4.418440 3.201440 Methylamine-30water-NPT-pos-1_07526 FINAL SINGLE POINT ENERGY -95.737269476040 Magnitude (Debye) : 1.37877 N 1.825341 -2.442140 3.849024 H 2.641117 -1.915130 3.560367 H 0.988757 -1.841475 3.873985 C 1.625168 -3.440543 2.842262 H 0.849294 -3.014308 2.130529 H 2.561916 -3.660978 2.366085 H 1.247813 -4.410366 3.210966 Methylamine-30water-NPT-pos-1_07527 FINAL SINGLE POINT ENERGY -95.737490776545 Magnitude (Debye) : 1.42697 N 1.829907 -2.432746 3.849289 H 2.653464 -1.888114 3.550280 H 0.996750 -1.847586 3.857772 C 1.632508 -3.434944 2.830936 H 0.858857 -3.013902 2.135061 H 2.543351 -3.654435 2.355257 H 1.246733 -4.397856 3.223263 Methylamine-30water-NPT-pos-1_07528 FINAL SINGLE POINT ENERGY -95.737934392189 Magnitude (Debye) : 1.48043 N 1.834968 -2.422994 3.849760 H 2.657165 -1.860993 3.543283 H 1.008809 -1.852003 3.843458 C 1.638055 -3.429655 2.819392 H 0.875812 -3.019454 2.140030 H 2.535692 -3.648656 2.336787 H 1.245986 -4.380205 3.236992 Methylamine-30water-NPT-pos-1_07529 FINAL SINGLE POINT ENERGY -95.739129034965 Magnitude (Debye) : 1.53050 N 1.840990 -2.413085 3.850132 H 2.650034 -1.836301 3.540594 H 1.020102 -1.851276 3.831597 C 1.641890 -3.424678 2.808299 H 0.895957 -3.028438 2.142213 H 2.541945 -3.644600 2.310033 H 1.246282 -4.357833 3.250987 Methylamine-30water-NPT-pos-1_07530 FINAL SINGLE POINT ENERGY -95.740364365673 Magnitude (Debye) : 1.57001 N 1.848120 -2.403274 3.850185 H 2.633303 -1.814738 3.542316 H 1.026709 -1.843132 3.822636 C 1.644735 -3.420088 2.798098 H 0.913850 -3.037532 2.137520 H 2.558953 -3.641856 2.277838 H 1.248052 -4.332289 3.264395 Methylamine-30water-NPT-pos-1_07531 FINAL SINGLE POINT ENERGY -95.740761097130 Magnitude (Debye) : 1.59486 N 1.856055 -2.393779 3.849781 H 2.611340 -1.795014 3.547386 H 1.027802 -1.827836 3.817003 C 1.647598 -3.415924 2.788952 H 0.924724 -3.043714 2.122533 H 2.579772 -3.639141 2.245279 H 1.251349 -4.306024 3.276749 Methylamine-30water-NPT-pos-1_07532 FINAL SINGLE POINT ENERGY -95.740208884659 Magnitude (Debye) : 1.60414 N 1.864088 -2.384750 3.848846 H 2.590637 -1.774121 3.553779 H 1.025849 -1.808188 3.815125 C 1.651255 -3.412039 2.780745 H 0.926962 -3.045648 2.096709 H 2.597450 -3.635159 2.217474 H 1.255847 -4.281885 3.287893 Methylamine-30water-NPT-pos-1_07533 FINAL SINGLE POINT ENERGY -95.739346355167 Magnitude (Debye) : 1.59931 N 1.871421 -2.376265 3.847319 H 2.577509 -1.748729 3.559265 H 1.024744 -1.788132 3.817305 C 1.655973 -3.408081 2.773121 H 0.922979 -3.044168 2.063348 H 2.607242 -3.629093 2.198174 H 1.261021 -4.262387 3.297724 Methylamine-30water-NPT-pos-1_07534 FINAL SINGLE POINT ENERGY -95.738933308390 Magnitude (Debye) : 1.58387 N 1.877540 -2.368252 3.845093 H 2.574975 -1.717720 3.562599 H 1.027694 -1.771195 3.823560 C 1.661578 -3.403629 2.765670 H 0.917486 -3.041357 2.028157 H 2.607256 -3.620741 2.189268 H 1.266452 -4.248984 3.305842 Methylamine-30water-NPT-pos-1_07535 FINAL SINGLE POINT ENERGY -95.738872549424 Magnitude (Debye) : 1.56294 N 1.882413 -2.360445 3.841986 H 2.581318 -1.683814 3.564119 H 1.036067 -1.759563 3.833578 C 1.667638 -3.398344 2.758144 H 0.915043 -3.039277 1.996911 H 2.598529 -3.610518 2.190677 H 1.272085 -4.241685 3.311336 Methylamine-30water-NPT-pos-1_07536 FINAL SINGLE POINT ENERGY -95.738571773462 Magnitude (Debye) : 1.54147 N 1.886395 -2.352506 3.837816 H 2.591867 -1.652338 3.565083 H 1.049065 -1.753744 3.846816 C 1.673588 -3.392034 2.750588 H 0.918653 -3.039251 1.973910 H 2.585020 -3.599449 2.200343 H 1.278235 -4.239226 3.312904 Methylamine-30water-NPT-pos-1_07537 FINAL SINGLE POINT ENERGY -95.737997165406 Magnitude (Debye) : 1.52229 N 1.890006 -2.344211 3.832470 H 2.601884 -1.628550 3.566595 H 1.063900 -1.752601 3.862656 C 1.678800 -3.384629 2.743328 H 0.929393 -3.041657 1.961390 H 2.573282 -3.589076 2.214465 H 1.285376 -4.239676 3.309257 Methylamine-30water-NPT-pos-1_07538 FINAL SINGLE POINT ENERGY -95.738090813367 Magnitude (Debye) : 1.50459 N 1.893751 -2.335555 3.825935 H 2.608315 -1.615785 3.569050 H 1.076504 -1.753794 3.880588 C 1.682728 -3.376153 2.736867 H 0.946457 -3.045936 1.959353 H 2.570921 -3.581095 2.228514 H 1.293871 -4.241134 3.299581 Methylamine-30water-NPT-pos-1_07539 FINAL SINGLE POINT ENERGY -95.739691008795 Magnitude (Debye) : 1.48361 N 1.897969 -2.326722 3.818296 H 2.610391 -1.614713 3.572039 H 1.083015 -1.754811 3.900289 C 1.685191 -3.366728 2.731687 H 0.967276 -3.050637 1.965483 H 2.583201 -3.576576 2.239293 H 1.303791 -4.242258 3.283852 Methylamine-30water-NPT-pos-1_07540 FINAL SINGLE POINT ENERGY -95.741714520416 Magnitude (Debye) : 1.45273 N 1.902685 -2.317996 3.809734 H 2.609710 -1.623171 3.574432 H 1.081762 -1.754354 3.921474 C 1.686627 -3.356602 2.728083 H 0.987775 -3.053546 1.975253 H 2.609611 -3.575157 2.246728 H 1.314861 -4.242537 3.262927 Methylamine-30water-NPT-pos-1_07541 FINAL SINGLE POINT ENERGY -95.742304165437 Magnitude (Debye) : 1.40752 N 1.907543 -2.309685 3.800530 H 2.610004 -1.636435 3.574535 H 1.074418 -1.753085 3.943557 C 1.688010 -3.346108 2.726139 H 1.003199 -3.052091 1.982754 H 2.644037 -3.575053 2.253394 H 1.326485 -4.242273 3.238421 Methylamine-30water-NPT-pos-1_07542 FINAL SINGLE POINT ENERGY -95.741703729111 Magnitude (Debye) : 1.34801 N 1.911945 -2.302077 3.791042 H 2.616051 -1.648453 3.570497 H 1.065211 -1.752999 3.965460 C 1.690387 -3.335550 2.725762 H 1.009972 -3.044223 1.982866 H 2.678326 -3.573912 2.262365 H 1.337838 -4.242307 3.212398 Methylamine-30water-NPT-pos-1_07543 FINAL SINGLE POINT ENERGY -95.741563841546 Magnitude (Debye) : 1.27787 N 1.915379 -2.295337 3.781629 H 2.631088 -1.654484 3.561095 H 1.058853 -1.756044 3.985788 C 1.694412 -3.325086 2.726625 H 1.007917 -3.029454 1.973989 H 2.705598 -3.569667 2.275606 H 1.348003 -4.243524 3.186936 Methylamine-30water-NPT-pos-1_07544 FINAL SINGLE POINT ENERGY -95.742051840321 Magnitude (Debye) : 1.20333 N 1.917747 -2.289394 3.772554 H 2.654008 -1.653727 3.546526 H 1.058706 -1.763076 4.003213 C 1.700173 -3.314733 2.728173 H 1.000696 -3.009141 1.958873 H 2.721725 -3.560986 2.293515 H 1.356172 -4.246261 3.163697 Methylamine-30water-NPT-pos-1_07545 FINAL SINGLE POINT ENERGY -95.742052249025 Magnitude (Debye) : 1.13329 N 1.919430 -2.283977 3.763967 H 2.679347 -1.649160 3.528384 H 1.065782 -1.773467 4.016876 C 1.707326 -3.304461 2.729802 H 0.993848 -2.985722 1.942663 H 2.725690 -3.547435 2.315049 H 1.361834 -4.249906 3.143696 Methylamine-30water-NPT-pos-1_07546 FINAL SINGLE POINT ENERGY -95.741069727699 Magnitude (Debye) : 1.07800 N 1.921091 -2.278804 3.755942 H 2.700263 -1.644893 3.508807 H 1.078512 -1.785189 4.026671 C 1.715283 -3.294283 2.731066 H 0.992390 -2.961706 1.930293 H 2.719616 -3.529542 2.337937 H 1.364849 -4.252923 3.127334 Methylamine-30water-NPT-pos-1_07547 FINAL SINGLE POINT ENERGY -95.739514459803 Magnitude (Debye) : 1.04560 N 1.923424 -2.273726 3.748531 H 2.711474 -1.643853 3.489658 H 1.093186 -1.795234 4.033304 C 1.723332 -3.284261 2.731757 H 0.999536 -2.939052 1.925011 H 2.708662 -3.508780 2.358933 H 1.365397 -4.253306 3.114607 Methylamine-30water-NPT-pos-1_07548 FINAL SINGLE POINT ENERGY -95.738380266439 Magnitude (Debye) : 1.03915 N 1.926959 -2.268733 3.741797 H 2.710678 -1.646837 3.472068 H 1.105296 -1.800461 4.037969 C 1.730731 -3.274476 2.731892 H 1.016350 -2.918926 1.927921 H 2.700238 -3.487343 2.374306 H 1.363857 -4.249225 3.105347 Methylamine-30water-NPT-pos-1_07549 FINAL SINGLE POINT ENERGY -95.738502306724 Magnitude (Debye) : 1.05708 N 1.931878 -2.263896 3.735872 H 2.698956 -1.652311 3.456206 H 1.111702 -1.798843 4.041562 C 1.736906 -3.265027 2.731627 H 1.041764 -2.901580 1.937893 H 2.701575 -3.467532 2.380888 H 1.360689 -4.239569 3.099374 Methylamine-30water-NPT-pos-1_07550 FINAL SINGLE POINT ENERGY -95.739250713034 Magnitude (Debye) : 1.09505 N 1.937901 -2.259297 3.731002 H 2.680626 -1.656513 3.441144 H 1.112404 -1.790436 4.043885 C 1.741761 -3.256061 2.731136 H 1.072693 -2.886269 1.951582 H 2.715890 -3.450864 2.377514 H 1.356343 -4.224268 3.096577 Methylamine-30water-NPT-pos-1_07551 FINAL SINGLE POINT ENERGY -95.739121455028 Magnitude (Debye) : 1.14652 N 1.944381 -2.255001 3.727523 H 2.662130 -1.654195 3.425025 H 1.110314 -1.777233 4.043621 C 1.745828 -3.247786 2.730543 H 1.104429 -2.871287 1.963753 H 2.740226 -3.437646 2.365734 H 1.351158 -4.204372 3.096930 Methylamine-30water-NPT-pos-1_07552 FINAL SINGLE POINT ENERGY -95.738347703754 Magnitude (Debye) : 1.20300 N 1.950659 -2.250997 3.725732 H 2.649151 -1.640793 3.405968 H 1.109273 -1.762022 4.039094 C 1.750026 -3.240395 2.729907 H 1.131779 -2.854443 1.968517 H 2.767454 -3.427414 2.348996 H 1.345264 -4.181855 3.100454 Methylamine-30water-NPT-pos-1_07553 FINAL SINGLE POINT ENERGY -95.738309460762 Magnitude (Debye) : 1.25633 N 1.956452 -2.247069 3.725719 H 2.642999 -1.615505 3.383651 H 1.112073 -1.747216 4.029115 C 1.755192 -3.233945 2.729164 H 1.151131 -2.834229 1.961860 H 2.790092 -3.419631 2.331148 H 1.338560 -4.159134 3.107106 Methylamine-30water-NPT-pos-1_07554 FINAL SINGLE POINT ENERGY -95.738931255769 Magnitude (Debye) : 1.30176 N 1.961972 -2.242784 3.727300 H 2.640037 -1.582298 3.360033 H 1.119461 -1.734205 4.013446 C 1.761735 -3.228283 2.728043 H 1.162218 -2.811095 1.944076 H 2.802787 -3.414054 2.315379 H 1.330843 -4.138351 3.116584 Methylamine-30water-NPT-pos-1_07555 FINAL SINGLE POINT ENERGY -95.739331121286 Magnitude (Debye) : 1.33988 N 1.967707 -2.237668 3.730101 H 2.634921 -1.547542 3.338320 H 1.130039 -1.723194 3.992861 C 1.769588 -3.223099 2.726129 H 1.167792 -2.787506 1.919704 H 2.803138 -3.410785 2.303750 H 1.322072 -4.120676 3.128127 Methylamine-30water-NPT-pos-1_07556 FINAL SINGLE POINT ENERGY -95.739365748646 Magnitude (Debye) : 1.37642 N 1.974145 -2.231396 3.733699 H 2.623869 -1.517009 3.321440 H 1.140794 -1.713446 3.968927 C 1.778339 -3.218071 2.723081 H 1.171659 -2.766678 1.895067 H 2.791818 -3.410248 2.297016 H 1.312620 -4.105957 3.140452 Methylamine-30water-NPT-pos-1_07557 FINAL SINGLE POINT ENERGY -95.739381069458 Magnitude (Debye) : 1.41938 N 1.981611 -2.223855 3.737713 H 2.605924 -1.494243 3.311157 H 1.148207 -1.703891 3.943588 C 1.787362 -3.212960 2.718805 H 1.176990 -2.751260 1.875824 H 2.772564 -3.413189 2.294523 H 1.303295 -4.092954 3.151921 Methylamine-30water-NPT-pos-1_07558 FINAL SINGLE POINT ENERGY -95.739504019947 Magnitude (Debye) : 1.47429 N 1.990159 -2.215106 3.741873 H 2.582916 -1.480040 3.307749 H 1.149785 -1.694025 3.918668 C 1.795910 -3.207618 2.713508 H 1.185648 -2.742693 1.865725 H 2.751886 -3.420701 2.294279 H 1.295116 -4.080000 3.160892 Methylamine-30water-NPT-pos-1_07559 FINAL SINGLE POINT ENERGY -95.739749363248 Magnitude (Debye) : 1.54038 N 1.999519 -2.205341 3.746034 H 2.558993 -1.472347 3.309926 H 1.145297 -1.684607 3.895574 C 1.803253 -3.201952 2.707632 H 1.198087 -2.741067 1.866192 H 2.737671 -3.434078 2.293526 H 1.288962 -4.065712 3.166102 Methylamine-30water-NPT-pos-1_07560 FINAL SINGLE POINT ENERGY -95.740271553233 Magnitude (Debye) : 1.60986 N 2.009143 -2.194868 3.750167 H 2.539784 -1.466610 3.314995 H 1.136806 -1.677519 3.875317 C 1.808963 -3.195935 2.701709 H 1.213374 -2.745129 1.876150 H 2.735985 -3.454210 2.290175 H 1.285291 -4.049504 3.166965 Methylamine-30water-NPT-pos-1_07561 FINAL SINGLE POINT ENERGY -95.740882188675 Magnitude (Debye) : 1.67060 N 2.018396 -2.184067 3.754286 H 2.530839 -1.457282 3.319705 H 1.127565 -1.674877 3.858672 C 1.813216 -3.189662 2.696217 H 1.229213 -2.752327 1.891954 H 2.747530 -3.480598 2.284380 H 1.283986 -4.031800 3.163703 Methylamine-30water-NPT-pos-1_07562 FINAL SINGLE POINT ENERGY -95.741046717111 Magnitude (Debye) : 1.71091 N 2.026804 -2.173240 3.758325 H 2.535301 -1.440816 3.321988 H 1.120638 -1.678050 3.846236 C 1.816806 -3.183376 2.691534 H 1.242150 -2.759051 1.907711 H 2.767300 -3.510896 2.278621 H 1.284354 -4.013958 3.157321 Methylamine-30water-NPT-pos-1_07563 FINAL SINGLE POINT ENERGY -95.740685235009 Magnitude (Debye) : 1.72386 N 2.034239 -2.162461 3.762046 H 2.552248 -1.418226 3.322408 H 1.117951 -1.687099 3.838412 C 1.820786 -3.177376 2.687969 H 1.248533 -2.761484 1.916794 H 2.787833 -3.541580 2.276130 H 1.285258 -3.997923 3.149388 Methylamine-30water-NPT-pos-1_07564 FINAL SINGLE POINT ENERGY -95.740409713818 Magnitude (Debye) : 1.70844 N 2.040912 -2.151626 3.765080 H 2.577371 -1.394400 3.323674 H 1.119811 -1.700681 3.835384 C 1.825999 -3.171848 2.685663 H 1.246492 -2.757233 1.914854 H 2.802627 -3.569090 2.279353 H 1.285421 -3.985584 3.141623 Methylamine-30water-NPT-pos-1_07565 FINAL SINGLE POINT ENERGY -95.740510537817 Magnitude (Debye) : 1.66814 N 2.047215 -2.140640 3.767060 H 2.605233 -1.375045 3.328787 H 1.124870 -1.716308 3.837140 C 1.832762 -3.166758 2.684481 H 1.237675 -2.746695 1.902417 H 2.807775 -3.590626 2.289306 H 1.283857 -3.977985 3.135363 Methylamine-30water-NPT-pos-1_07566 FINAL SINGLE POINT ENERGY -95.740640094917 Magnitude (Debye) : 1.60993 N 2.053568 -2.129548 3.767723 H 2.631199 -1.364197 3.339635 H 1.130615 -1.730914 3.843525 C 1.840836 -3.161902 2.684093 H 1.226726 -2.732667 1.884287 H 2.802378 -3.604573 2.305552 H 1.280267 -3.974744 3.131181 Methylamine-30water-NPT-pos-1_07567 FINAL SINGLE POINT ENERGY -95.740501235229 Magnitude (Debye) : 1.54357 N 2.060277 -2.118558 3.766961 H 2.652454 -1.363180 3.356527 H 1.134549 -1.741649 3.854279 C 1.849602 -3.157028 2.684212 H 1.219008 -2.718675 1.866551 H 2.788578 -3.610760 2.326369 H 1.275158 -3.974065 3.128868 Methylamine-30water-NPT-pos-1_07568 FINAL SINGLE POINT ENERGY -95.739854874291 Magnitude (Debye) : 1.47933 N 2.067398 -2.108003 3.764835 H 2.668478 -1.370399 3.378215 H 1.135689 -1.746653 3.869004 C 1.858242 -3.151896 2.684749 H 1.218744 -2.707598 1.854138 H 2.771443 -3.610630 2.348990 H 1.269577 -3.973352 3.127760 Methylamine-30water-NPT-pos-1_07569 FINAL SINGLE POINT ENERGY -95.738708912147 Magnitude (Debye) : 1.42455 N 2.074661 -2.098312 3.761579 H 2.681244 -1.381518 3.402120 H 1.135420 -1.745386 3.887043 C 1.865888 -3.146269 2.685812 H 1.228295 -2.701117 1.849844 H 2.758233 -3.607080 2.370077 H 1.264682 -3.970056 3.127151 Methylamine-30water-NPT-pos-1_07570 FINAL SINGLE POINT ENERGY -95.738123306170 Magnitude (Debye) : 1.38153 N 2.081544 -2.089959 3.757556 H 2.694775 -1.390383 3.424928 H 1.136885 -1.738344 3.907409 C 1.871844 -3.139946 2.687612 H 1.248068 -2.699596 1.854133 H 2.756165 -3.603443 2.386680 H 1.261363 -3.962368 3.126593 Methylamine-30water-NPT-pos-1_07571 FINAL SINGLE POINT ENERGY -95.739334968269 Magnitude (Debye) : 1.34778 N 2.087517 -2.083329 3.753155 H 2.713244 -1.391461 3.443856 H 1.143398 -1.726472 3.928866 C 1.875894 -3.132896 2.690341 H 1.276553 -2.702060 1.865060 H 2.768764 -3.601581 2.397537 H 1.260032 -3.949601 3.126043 Methylamine-30water-NPT-pos-1_07572 FINAL SINGLE POINT ENERGY -95.741340687628 Magnitude (Debye) : 1.31813 N 2.092361 -2.078510 3.748660 H 2.737911 -1.383181 3.458084 H 1.156985 -1.710635 3.950144 C 1.878502 -3.125353 2.694133 H 1.310413 -2.706221 1.878220 H 2.793594 -3.600610 2.403683 H 1.260540 -3.932314 3.125887 Methylamine-30water-NPT-pos-1_07573 FINAL SINGLE POINT ENERGY -95.742014364465 Magnitude (Debye) : 1.28724 N 2.096317 -2.075218 3.744215 H 2.765730 -1.369060 3.468869 H 1.177695 -1.691359 3.970181 C 1.880629 -3.117729 2.699103 H 1.344971 -2.708788 1.887207 H 2.823912 -3.597741 2.407667 H 1.262160 -3.912193 3.126866 Methylamine-30water-NPT-pos-1_07574 FINAL SINGLE POINT ENERGY -95.741482295604 Magnitude (Debye) : 1.25095 N 2.099939 -2.072967 3.739890 H 2.791365 -1.355204 3.478174 H 1.203701 -1.668790 3.988305 C 1.883310 -3.110403 2.705320 H 1.375659 -2.706534 1.885554 H 2.852309 -3.590178 2.412234 H 1.263701 -3.891670 3.129877 Methylamine-30water-NPT-pos-1_07575 FINAL SINGLE POINT ENERGY -95.741557082014 Magnitude (Debye) : 1.20711 N 2.103814 -2.071283 3.735762 H 2.810194 -1.347070 3.487352 H 1.232027 -1.642882 4.004249 C 1.887237 -3.103523 2.712630 H 1.400196 -2.698085 1.870262 H 2.873216 -3.576333 2.419468 H 1.263830 -3.873244 3.135616 Methylamine-30water-NPT-pos-1_07576 FINAL SINGLE POINT ENERGY -95.742634480675 Magnitude (Debye) : 1.15682 N 2.108366 -2.069798 3.731956 H 2.820035 -1.347716 3.496685 H 1.259674 -1.613782 4.017920 C 1.892568 -3.096963 2.720529 H 1.419554 -2.684951 1.844149 H 2.883808 -3.556132 2.430498 H 1.261602 -3.858658 3.144170 Methylamine-30water-NPT-pos-1_07577 FINAL SINGLE POINT ENERGY -95.743497901352 Magnitude (Debye) : 1.10619 N 2.113729 -2.068264 3.728663 H 2.821695 -1.357302 3.505436 H 1.284701 -1.582317 4.029047 C 1.898996 -3.090461 2.728334 H 1.436519 -2.670571 1.814246 H 2.884171 -3.530955 2.445457 H 1.256979 -3.848296 3.154755 Methylamine-30water-NPT-pos-1_07578 FINAL SINGLE POINT ENERGY -95.742832759592 Magnitude (Debye) : 1.06569 N 2.119717 -2.066549 3.726144 H 2.818972 -1.373094 3.512051 H 1.306670 -1.550218 4.036957 C 1.905918 -3.083780 2.735477 H 1.453624 -2.658496 1.788164 H 2.877284 -3.503474 2.463525 H 1.250961 -3.841168 3.165820 Methylamine-30water-NPT-pos-1_07579 FINAL SINGLE POINT ENERGY -95.740574940557 Magnitude (Debye) : 1.04576 N 2.125889 -2.064629 3.724708 H 2.818032 -1.390033 3.514478 H 1.326197 -1.519816 4.040695 C 1.912570 -3.076771 2.741656 H 1.472181 -2.651239 1.771622 H 2.868727 -3.477394 2.483074 H 1.245223 -3.835485 3.175466 Methylamine-30water-NPT-pos-1_07580 FINAL SINGLE POINT ENERGY -95.738613452236 Magnitude (Debye) : 1.05224 N 2.131762 -2.062519 3.724646 H 2.825379 -1.402638 3.510803 H 1.344075 -1.493329 4.039374 C 1.918186 -3.069374 2.746816 H 1.492274 -2.649954 1.767631 H 2.865411 -3.456779 2.502105 H 1.241489 -3.829455 3.181985 Methylamine-30water-NPT-pos-1_07581 FINAL SINGLE POINT ENERGY -95.738909057721 Magnitude (Debye) : 1.08441 N 2.137109 -2.060110 3.726151 H 2.844283 -1.408243 3.500253 H 1.360582 -1.472106 4.032501 C 1.922257 -3.061660 2.751037 H 1.513042 -2.654456 1.776407 H 2.872705 -3.444796 2.519093 H 1.240990 -3.821916 3.184285 Methylamine-30water-NPT-pos-1_07582 FINAL SINGLE POINT ENERGY -95.740579297253 Magnitude (Debye) : 1.13557 N 2.142161 -2.057077 3.729250 H 2.872405 -1.408879 3.483897 H 1.375191 -1.456198 4.020115 C 1.924808 -3.053880 2.754455 H 1.532909 -2.663265 1.795348 H 2.891200 -3.442391 2.533768 H 1.244143 -3.812662 3.182128 Methylamine-30water-NPT-pos-1_07583 FINAL SINGLE POINT ENERGY -95.741086883406 Magnitude (Debye) : 1.19539 N 2.147476 -2.053019 3.733816 H 2.903405 -1.409422 3.464280 H 1.386676 -1.444385 4.002757 C 1.926436 -3.046455 2.757280 H 1.549703 -2.673680 1.819030 H 2.916191 -3.448085 2.547034 H 1.250433 -3.802509 3.176168 Methylamine-30water-NPT-pos-1_07584 FINAL SINGLE POINT ENERGY -95.739889024975 Magnitude (Debye) : 1.25328 N 2.153653 -2.047670 3.739632 H 2.930562 -1.414307 3.444395 H 1.393592 -1.434677 3.981291 C 1.928055 -3.039865 2.759860 H 1.560906 -2.682119 1.839831 H 2.940463 -3.459021 2.560105 H 1.258505 -3.793105 3.167823 Methylamine-30water-NPT-pos-1_07585 FINAL SINGLE POINT ENERGY -95.739081480573 Magnitude (Debye) : 1.30125 N 2.161096 -2.040975 3.746462 H 2.949231 -1.425718 3.426828 H 1.395071 -1.425167 3.956604 C 1.930544 -3.034496 2.762606 H 1.564431 -2.685157 1.850282 H 2.957498 -3.472198 2.573746 H 1.266477 -3.786468 3.158928 Methylamine-30water-NPT-pos-1_07586 FINAL SINGLE POINT ENERGY -95.740357148273 Magnitude (Debye) : 1.33570 N 2.169883 -2.033051 3.754089 H 2.957783 -1.443260 3.413260 H 1.391641 -1.414900 3.929370 C 1.934456 -3.030526 2.765735 H 1.559938 -2.681119 1.847082 H 2.963162 -3.485187 2.588022 H 1.272502 -3.784245 3.151213 Methylamine-30water-NPT-pos-1_07587 FINAL SINGLE POINT ENERGY -95.742587771945 Magnitude (Debye) : 1.35843 N 2.179725 -2.024138 3.762347 H 2.957824 -1.464191 3.404121 H 1.385480 -1.404210 3.900059 C 1.939856 -3.027899 2.769103 H 1.549557 -2.670969 1.833404 H 2.956205 -3.496451 2.602365 H 1.275422 -3.786912 3.145786 Methylamine-30water-NPT-pos-1_07588 FINAL SINGLE POINT ENERGY -95.743457077418 Magnitude (Debye) : 1.37699 N 2.190020 -2.014583 3.771125 H 2.954028 -1.483891 3.398378 H 1.379803 -1.394298 3.869165 C 1.946351 -3.026420 2.772364 H 1.537021 -2.657506 1.816753 H 2.938321 -3.505544 2.615730 H 1.275174 -3.793346 3.142897 Methylamine-30water-NPT-pos-1_07589 FINAL SINGLE POINT ENERGY -95.742325464696 Magnitude (Debye) : 1.40223 N 2.200014 -2.004809 3.780345 H 2.952942 -1.496941 3.393783 H 1.377737 -1.386397 3.837410 C 1.953234 -3.025840 2.775251 H 1.526088 -2.643842 1.804900 H 2.914051 -3.513288 2.626750 H 1.272660 -3.801116 3.142122 Methylamine-30water-NPT-pos-1_07590 FINAL SINGLE POINT ENERGY -95.740694004386 Magnitude (Debye) : 1.44270 N 2.209093 -1.995206 3.789885 H 2.960003 -1.499238 3.388161 H 1.381310 -1.381041 3.805767 C 1.959657 -3.025884 2.777711 H 1.519542 -2.632405 1.803349 H 2.890199 -3.521748 2.633928 H 1.269217 -3.807306 3.142789 Methylamine-30water-NPT-pos-1_07591 FINAL SINGLE POINT ENERGY -95.740126049782 Magnitude (Debye) : 1.49990 N 2.217085 -1.985985 3.799475 H 2.976002 -1.490223 3.381304 H 1.390872 -1.377699 3.775313 C 1.964852 -3.026263 2.779892 H 1.518875 -2.624550 1.814567 H 2.874042 -3.533550 2.635961 H 1.266052 -3.809397 3.144377 Methylamine-30water-NPT-pos-1_07592 FINAL SINGLE POINT ENERGY -95.740617209477 Magnitude (Debye) : 1.56789 N 2.224303 -1.977161 3.808674 H 2.996648 -1.472993 3.375495 H 1.405062 -1.374821 3.747020 C 1.968416 -3.026773 2.782074 H 1.524243 -2.620424 1.837915 H 2.870176 -3.550290 2.632227 H 1.263889 -3.805862 3.146739 Methylamine-30water-NPT-pos-1_07593 FINAL SINGLE POINT ENERGY -95.740913225363 Magnitude (Debye) : 1.63658 N 2.231291 -1.968674 3.817016 H 3.015740 -1.452221 3.374025 H 1.421304 -1.370278 3.721620 C 1.970533 -3.027417 2.784619 H 1.534432 -2.618860 1.869669 H 2.877994 -3.570990 2.623194 H 1.262846 -3.796416 3.150166 Methylamine-30water-NPT-pos-1_07594 FINAL SINGLE POINT ENERGY -95.739975460150 Magnitude (Debye) : 1.69552 N 2.238531 -1.960487 3.824145 H 3.028409 -1.432094 3.379482 H 1.436838 -1.362152 3.699624 C 1.971909 -3.028409 2.787970 H 1.546878 -2.617354 1.903232 H 2.892385 -3.592256 2.610366 H 1.262430 -3.782012 3.155351 Methylamine-30water-NPT-pos-1_07595 FINAL SINGLE POINT ENERGY -95.738427740910 Magnitude (Debye) : 1.73676 N 2.246261 -1.952607 3.829886 H 3.032586 -1.415337 3.392942 H 1.449906 -1.349612 3.681512 C 1.973478 -3.030036 2.792611 H 1.558134 -2.612523 1.930383 H 2.906814 -3.609983 2.595786 H 1.261625 -3.764588 3.163254 Methylamine-30water-NPT-pos-1_07596 FINAL SINGLE POINT ENERGY -95.737918222696 Magnitude (Debye) : 1.75592 N 2.254403 -1.945078 3.834233 H 3.029291 -1.402901 3.413807 H 1.460404 -1.333395 3.667950 C 1.976049 -3.032449 2.798882 H 1.565288 -2.601572 1.944488 H 2.915937 -3.620924 2.581503 H 1.259158 -3.746544 3.174838 Methylamine-30water-NPT-pos-1_07597 FINAL SINGLE POINT ENERGY -95.738671206718 Magnitude (Debye) : 1.75190 N 2.262592 -1.937996 3.837324 H 3.022466 -1.393870 3.439909 H 1.469559 -1.315521 3.659799 C 1.980017 -3.035503 2.806715 H 1.567720 -2.584335 1.944400 H 2.916731 -3.623406 2.569215 H 1.253988 -3.729970 3.190687 Methylamine-30water-NPT-pos-1_07598 FINAL SINGLE POINT ENERGY -95.739243429257 Magnitude (Debye) : 1.72697 N 2.270287 -1.931538 3.839394 H 3.018202 -1.385696 3.467930 H 1.478981 -1.298461 3.657858 C 1.985269 -3.038736 2.815628 H 1.567349 -2.563858 1.935095 H 2.908750 -3.617496 2.560054 H 1.245918 -3.715931 3.210631 Methylamine-30water-NPT-pos-1_07599 FINAL SINGLE POINT ENERGY -95.738958765349 Magnitude (Debye) : 1.68731 N 2.276980 -1.925917 3.840706 H 3.022716 -1.375390 3.494477 H 1.489762 -1.284268 3.662542 C 1.991290 -3.041534 2.825025 H 1.567035 -2.544764 1.924264 H 2.894132 -3.604997 2.554436 H 1.235960 -3.704207 3.233629 Methylamine-30water-NPT-pos-1_07600 FINAL SINGLE POINT ENERGY -95.738242595827 Magnitude (Debye) : 1.64196 N 2.282456 -1.921255 3.841454 H 3.039076 -1.361732 3.517602 H 1.502009 -1.273973 3.673660 C 1.997323 -3.043280 2.834487 H 1.569004 -2.531228 1.918663 H 2.877426 -3.589317 2.551955 H 1.226148 -3.693649 3.257991 Methylamine-30water-NPT-pos-1_07601 FINAL SINGLE POINT ENERGY -95.737489283195 Magnitude (Debye) : 1.59967 N 2.286950 -1.917475 3.841711 H 3.065094 -1.346770 3.537457 H 1.514775 -1.267360 3.690385 C 2.002544 -3.043430 2.843852 H 1.574241 -2.525907 1.922436 H 2.864744 -3.574888 2.551491 H 1.218869 -3.682892 3.281846 Methylamine-30water-NPT-pos-1_07602 FINAL SINGLE POINT ENERGY -95.737264788474 Magnitude (Debye) : 1.56533 N 2.291022 -1.914360 3.841482 H 3.094730 -1.334779 3.555349 H 1.526344 -1.263121 3.711419 C 2.006299 -3.041602 2.853147 H 1.582499 -2.529662 1.936766 H 2.861634 -3.565775 2.551851 H 1.216117 -3.671016 3.303619 Methylamine-30water-NPT-pos-1_07603 FINAL SINGLE POINT ENERGY -95.738028238682 Magnitude (Debye) : 1.53793 N 2.295289 -1.911687 3.840797 H 3.121384 -1.329863 3.572397 H 1.534877 -1.259446 3.735306 C 2.008388 -3.037709 2.862483 H 1.592437 -2.541568 1.959899 H 2.870154 -3.563832 2.552839 H 1.218960 -3.657942 3.322401 Methylamine-30water-NPT-pos-1_07604 FINAL SINGLE POINT ENERGY -95.739096265230 Magnitude (Debye) : 1.51110 N 2.300197 -1.909296 3.839754 H 3.140311 -1.334360 3.588927 H 1.539312 -1.254928 3.760782 C 2.009195 -3.032031 2.872005 H 1.601731 -2.559009 1.987216 H 2.887564 -3.567857 2.555828 H 1.227295 -3.644552 3.338144 Methylamine-30water-NPT-pos-1_07605 FINAL SINGLE POINT ENERGY -95.739562011522 Magnitude (Debye) : 1.47645 N 2.305894 -1.907095 3.838528 H 3.149701 -1.348317 3.604462 H 1.540114 -1.249343 3.786963 C 2.009523 -3.025118 2.881916 H 1.607316 -2.578081 2.011745 H 2.908076 -3.574618 2.563116 H 1.239871 -3.632567 3.351656 Methylamine-30water-NPT-pos-1_07606 FINAL SINGLE POINT ENERGY -95.739705590024 Magnitude (Debye) : 1.42769 N 2.312200 -1.905065 3.837351 H 3.151085 -1.369463 3.617874 H 1.539265 -1.243760 3.813292 C 2.010264 -3.017571 2.892445 H 1.606170 -2.594759 2.026073 H 2.925753 -3.580557 2.576747 H 1.254604 -3.624150 3.364343 Methylamine-30water-NPT-pos-1_07607 FINAL SINGLE POINT ENERGY -95.740395557265 Magnitude (Debye) : 1.36287 N 2.318647 -1.903289 3.836500 H 3.149304 -1.393480 3.627542 H 1.539461 -1.239861 3.839365 C 2.012045 -3.009825 2.903633 H 1.596854 -2.606818 2.026021 H 2.936366 -3.582908 2.597736 H 1.269227 -3.621250 3.377680 Methylamine-30water-NPT-pos-1_07608 FINAL SINGLE POINT ENERGY -95.741725186968 Magnitude (Debye) : 1.28500 N 2.324633 -1.901950 3.836251 H 3.151335 -1.414982 3.631686 H 1.543012 -1.239011 3.864849 C 2.015007 -3.002058 2.915163 H 1.580722 -2.614992 2.013512 H 2.938048 -3.580144 2.625862 H 1.282116 -3.624806 3.392549 Methylamine-30water-NPT-pos-1_07609 FINAL SINGLE POINT ENERGY -95.743222589377 Magnitude (Debye) : 1.20295 N 2.329715 -1.901214 3.836835 H 3.162845 -1.429678 3.629095 H 1.551021 -1.241534 3.889470 C 2.018790 -2.994308 2.926480 H 1.561376 -2.621991 1.995365 H 2.931416 -3.572150 2.659751 H 1.292890 -3.634210 3.408813 Methylamine-30water-NPT-pos-1_07610 FINAL SINGLE POINT ENERGY -95.743902094194 Magnitude (Debye) : 1.13058 N 2.333933 -1.901076 3.838353 H 3.183918 -1.436687 3.619979 H 1.563021 -1.246389 3.913046 C 2.022696 -2.986606 2.937076 H 1.542938 -2.630576 1.979463 H 2.919514 -3.560313 2.697084 H 1.302345 -3.647369 3.425407 Methylamine-30water-NPT-pos-1_07611 FINAL SINGLE POINT ENERGY -95.742923907794 Magnitude (Debye) : 1.08093 N 2.337829 -1.901339 3.840766 H 3.208565 -1.438471 3.606056 H 1.577128 -1.251334 3.935513 C 2.025879 -2.979017 2.946652 H 1.528736 -2.642426 1.971902 H 2.907426 -3.547391 2.734922 H 1.311801 -3.661372 3.440852 Methylamine-30water-NPT-pos-1_07612 FINAL SINGLE POINT ENERGY -95.741224036956 Magnitude (Debye) : 1.05997 N 2.342122 -1.901737 3.843956 H 3.228707 -1.438535 3.589696 H 1.590798 -1.253637 3.956916 C 2.027565 -2.971647 2.955122 H 1.520801 -2.657944 1.975956 H 2.901014 -3.536807 2.770285 H 1.322361 -3.673370 3.453875 Methylamine-30water-NPT-pos-1_07613 FINAL SINGLE POINT ENERGY -95.740665755100 Magnitude (Debye) : 1.06593 N 2.347363 -1.902012 3.847815 H 3.238167 -1.439437 3.573002 H 1.602071 -1.251235 3.977274 C 2.027301 -2.964704 2.962563 H 1.519771 -2.676409 1.991925 H 2.904526 -3.531136 2.800880 H 1.334449 -3.681291 3.463833 Methylamine-30water-NPT-pos-1_07614 FINAL SINGLE POINT ENERGY -95.741422011468 Magnitude (Debye) : 1.09278 N 2.353746 -1.901917 3.852310 H 3.234424 -1.442054 3.557273 H 1.610638 -1.243776 3.996369 C 2.025176 -2.958574 2.969193 H 1.524833 -2.696170 2.017113 H 2.918235 -3.530565 2.825555 H 1.347689 -3.684241 3.470891 Methylamine-30water-NPT-pos-1_07615 FINAL SINGLE POINT ENERGY -95.741651224871 Magnitude (Debye) : 1.13280 N 2.361089 -1.901237 3.857497 H 3.218934 -1.445513 3.542722 H 1.617912 -1.232803 4.013667 C 2.021822 -2.953788 2.975394 H 1.533649 -2.714825 2.045844 H 2.938320 -3.532821 2.844132 H 1.360970 -3.682611 3.476015 Methylamine-30water-NPT-pos-1_07616 FINAL SINGLE POINT ENERGY -95.740191822478 Magnitude (Debye) : 1.17780 N 2.368910 -1.899850 3.863507 H 3.196784 -1.447329 3.528288 H 1.626031 -1.220930 4.028494 C 2.018190 -2.950855 2.981709 H 1.542611 -2.729561 2.070135 H 2.959044 -3.534611 2.856907 H 1.372635 -3.677911 3.480780 Methylamine-30water-NPT-pos-1_07617 FINAL SINGLE POINT ENERGY -95.738594164285 Magnitude (Debye) : 1.22043 N 2.376594 -1.897784 3.870503 H 3.175333 -1.444001 3.511782 H 1.636602 -1.210674 4.040335 C 2.015218 -2.950090 2.988680 H 1.548021 -2.737886 2.082170 H 2.975133 -3.533153 2.864288 H 1.380786 -3.672318 3.486995 Methylamine-30water-NPT-pos-1_07618 FINAL SINGLE POINT ENERGY -95.739223051615 Magnitude (Debye) : 1.25553 N 2.383664 -1.895171 3.878587 H 3.160982 -1.432601 3.490953 H 1.649903 -1.203558 4.049074 C 2.013511 -2.951518 2.996527 H 1.548162 -2.738634 2.078562 H 2.983064 -3.526935 2.866673 H 1.383765 -3.667928 3.496126 Methylamine-30water-NPT-pos-1_07619 FINAL SINGLE POINT ENERGY -95.741588110365 Magnitude (Debye) : 1.28165 N 2.390053 -1.892111 3.887661 H 3.155320 -1.412970 3.465394 H 1.664683 -1.199714 4.055066 C 2.013161 -2.954885 3.004971 H 1.544424 -2.732468 2.062869 H 2.981476 -3.515896 2.864427 H 1.380729 -3.665922 3.508720 Methylamine-30water-NPT-pos-1_07620 FINAL SINGLE POINT ENERGY -95.743091880816 Magnitude (Debye) : 1.30235 N 2.396126 -1.888605 3.897365 H 3.154521 -1.388351 3.437521 H 1.678490 -1.198003 4.059078 C 2.013811 -2.959753 3.013439 H 1.540047 -2.721342 2.043322 H 2.971271 -3.501382 2.857865 H 1.372067 -3.666068 3.524109 Methylamine-30water-NPT-pos-1_07621 FINAL SINGLE POINT ENERGY -95.742646298596 Magnitude (Debye) : 1.32524 N 2.402410 -1.884618 3.907191 H 3.152716 -1.363607 3.411393 H 1.688453 -1.196684 4.062082 C 2.014834 -2.965606 3.021416 H 1.538051 -2.707531 2.028518 H 2.955582 -3.486019 2.847215 H 1.359369 -3.666906 3.540635 Methylamine-30water-NPT-pos-1_07622 FINAL SINGLE POINT ENERGY -95.741408009809 Magnitude (Debye) : 1.35865 N 2.409299 -1.880142 3.916662 H 3.145389 -1.343017 3.390799 H 1.692394 -1.194479 4.064960 C 2.015519 -2.971903 3.028650 H 1.540152 -2.692961 2.024741 H 2.939328 -3.473338 2.832593 H 1.344931 -3.666485 3.556238 Methylamine-30water-NPT-pos-1_07623 FINAL SINGLE POINT ENERGY -95.741112478784 Magnitude (Debye) : 1.40786 N 2.416912 -1.875193 3.925453 H 3.130708 -1.329106 3.378055 H 1.689795 -1.191523 4.068238 C 2.015254 -2.978141 3.035155 H 1.546605 -2.678911 2.035154 H 2.927768 -3.466871 2.814130 H 1.331087 -3.663184 3.569101 Methylamine-30water-NPT-pos-1_07624 FINAL SINGLE POINT ENERGY -95.742217855660 Magnitude (Debye) : 1.47238 N 2.425082 -1.869813 3.933424 H 3.109587 -1.322272 3.373506 H 1.681982 -1.189499 4.072040 C 2.013767 -2.983941 3.041139 H 1.556363 -2.665872 2.059743 H 2.924070 -3.468800 2.792412 H 1.319638 -3.656271 3.578118 Methylamine-30water-NPT-pos-1_07625 FINAL SINGLE POINT ENERGY -95.743234100908 Magnitude (Debye) : 1.54506 N 2.433410 -1.864117 3.940620 H 3.085400 -1.320717 3.375305 H 1.671410 -1.190862 4.076248 C 2.011289 -2.989119 3.046914 H 1.567218 -2.653422 2.095351 H 2.927445 -3.478968 2.768993 H 1.311482 -3.646132 3.583142 Methylamine-30water-NPT-pos-1_07626 FINAL SINGLE POINT ENERGY -95.742367946815 Magnitude (Debye) : 1.61401 N 2.441366 -1.858350 3.947237 H 3.063376 -1.320685 3.379541 H 1.660604 -1.197747 4.080729 C 2.008504 -2.993674 3.052855 H 1.575966 -2.640109 2.135871 H 2.933681 -3.495169 2.746376 H 1.306459 -3.634223 3.585041 Methylamine-30water-NPT-pos-1_07627 FINAL SINGLE POINT ENERGY -95.740131205999 Magnitude (Debye) : 1.66671 N 2.448440 -1.852865 3.953541 H 3.049093 -1.317580 3.381340 H 1.651339 -1.211176 4.085492 C 2.006305 -2.997697 3.059363 H 1.578897 -2.623641 2.173322 H 2.937471 -3.514340 2.727332 H 1.303425 -3.622767 3.585534 Methylamine-30water-NPT-pos-1_07628 FINAL SINGLE POINT ENERGY -95.738945080897 Magnitude (Debye) : 1.69438 N 2.454358 -1.848001 3.959695 H 3.045766 -1.308316 3.377389 H 1.644209 -1.230723 4.090741 C 2.005478 -3.001246 3.066722 H 1.573025 -2.601880 2.200712 H 2.934485 -3.533628 2.714107 H 1.300659 -3.614161 3.586737 Methylamine-30water-NPT-pos-1_07629 FINAL SINGLE POINT ENERGY -95.739503773559 Magnitude (Debye) : 1.69434 N 2.459234 -1.843921 3.965591 H 3.052112 -1.293416 3.368280 H 1.638574 -1.254597 4.096823 C 2.006412 -3.004216 3.074872 H 1.557770 -2.574593 2.215773 H 2.922364 -3.550933 2.707930 H 1.296605 -3.610138 3.590429 Methylamine-30water-NPT-pos-1_07630 FINAL SINGLE POINT ENERGY -95.739997625019 Magnitude (Debye) : 1.67066 N 2.463489 -1.840621 3.970881 H 3.063222 -1.276507 3.358068 H 1.632886 -1.280102 4.104157 C 2.008953 -3.006299 3.083402 H 1.535556 -2.544410 2.222015 H 2.901025 -3.565164 2.708841 H 1.290708 -3.611011 3.597365 Methylamine-30water-NPT-pos-1_07631 FINAL SINGLE POINT ENERGY -95.739124659096 Magnitude (Debye) : 1.63321 N 2.467610 -1.838048 3.975192 H 3.073461 -1.261883 3.351620 H 1.625495 -1.304462 4.113138 C 2.012483 -3.007096 3.091838 H 1.510545 -2.515761 2.225838 H 2.872732 -3.576445 2.715686 H 1.283811 -3.615472 3.607092 Methylamine-30water-NPT-pos-1_07632 FINAL SINGLE POINT ENERGY -95.737370674332 Magnitude (Debye) : 1.59457 N 2.471930 -1.836171 3.978301 H 3.078670 -1.252565 3.352415 H 1.615754 -1.325712 4.124004 C 2.016128 -3.006249 3.099912 H 1.486883 -2.493021 2.233052 H 2.841883 -3.586230 2.726239 H 1.277789 -3.621109 3.618379 Methylamine-30water-NPT-pos-1_07633 FINAL SINGLE POINT ENERGY -95.736009694656 Magnitude (Debye) : 1.56551 N 2.476519 -1.834995 3.980211 H 3.077027 -1.249528 3.361621 H 1.604765 -1.343179 4.136709 C 2.018991 -3.003495 3.107620 H 1.467680 -2.479322 2.247206 H 2.814135 -3.597008 2.737606 H 1.274709 -3.625291 3.629925 Methylamine-30water-NPT-pos-1_07634 FINAL SINGLE POINT ENERGY -95.735950798639 Magnitude (Debye) : 1.55153 N 2.481174 -1.834575 3.981145 H 3.069218 -1.251508 3.377886 H 1.595138 -1.357252 4.150912 C 2.020395 -2.998728 3.115112 H 1.454667 -2.476142 2.269294 H 2.794498 -3.611155 2.747125 H 1.276056 -3.625946 3.640938 Methylamine-30water-NPT-pos-1_07635 FINAL SINGLE POINT ENERGY -95.736867789031 Magnitude (Debye) : 1.55148 N 2.485501 -1.835049 3.981509 H 3.058307 -1.255079 3.397479 H 1.589879 -1.368710 4.166121 C 2.020113 -2.992104 3.122555 H 1.448056 -2.483213 2.297849 H 2.785043 -3.629183 2.753503 H 1.282307 -3.622021 3.651415 Methylamine-30water-NPT-pos-1_07636 FINAL SINGLE POINT ENERGY -95.737602561314 Magnitude (Debye) : 1.55845 N 2.489049 -1.836633 3.981800 H 3.048959 -1.255347 3.415147 H 1.591153 -1.378110 4.181921 C 2.018445 -2.984095 3.130072 H 1.446402 -2.498504 2.329037 H 2.784090 -3.648806 2.757308 H 1.292844 -3.613644 3.662194 Methylamine-30water-NPT-pos-1_07637 FINAL SINGLE POINT ENERGY -95.737770612193 Magnitude (Debye) : 1.56239 N 2.491526 -1.839505 3.982444 H 3.045326 -1.248026 3.426299 H 1.599476 -1.385446 4.198187 C 2.016088 -2.975402 3.137798 H 1.446550 -2.518386 2.356903 H 2.787662 -3.665872 2.760324 H 1.306114 -3.602030 3.674810 Methylamine-30water-NPT-pos-1_07638 FINAL SINGLE POINT ENERGY -95.737983391093 Magnitude (Debye) : 1.55395 N 2.493008 -1.843610 3.983583 H 3.048267 -1.232338 3.429754 H 1.613504 -1.390073 4.215162 C 2.013868 -2.966755 3.145894 H 1.444228 -2.538426 2.374500 H 2.791642 -3.676186 2.764479 H 1.320010 -3.589078 3.691117 Methylamine-30water-NPT-pos-1_07639 FINAL SINGLE POINT ENERGY -95.738967913356 Magnitude (Debye) : 1.52751 N 2.493950 -1.848592 3.985033 H 3.054705 -1.211919 3.428302 H 1.630466 -1.390904 4.233415 C 2.012413 -2.958698 3.154428 H 1.435915 -2.555141 2.376650 H 2.793134 -3.676822 2.771134 H 1.332485 -3.576700 3.712653 Methylamine-30water-NPT-pos-1_07640 FINAL SINGLE POINT ENERGY -95.740729032944 Magnitude (Debye) : 1.48216 N 2.494950 -1.853925 3.986472 H 3.059965 -1.192534 3.426417 H 1.647271 -1.386922 4.253627 C 2.011872 -2.951466 3.163206 H 1.421205 -2.567732 2.363221 H 2.790930 -3.666669 2.780825 H 1.342230 -3.566053 3.739908 Methylamine-30water-NPT-pos-1_07641 FINAL SINGLE POINT ENERGY -95.742351659558 Magnitude (Debye) : 1.42267 N 2.496468 -1.859083 3.987666 H 3.060373 -1.179212 3.427765 H 1.661954 -1.377896 4.276215 C 2.011853 -2.945046 3.171787 H 1.403189 -2.577928 2.339583 H 2.785574 -3.646557 2.793220 H 1.349095 -3.557114 3.771860 Methylamine-30water-NPT-pos-1_07642 FINAL SINGLE POINT ENERGY -95.742967300378 Magnitude (Debye) : 1.35981 N 2.498684 -1.863610 3.988583 H 3.054440 -1.174733 3.434064 H 1.674589 -1.364917 4.300960 C 2.011631 -2.939315 3.179742 H 1.386374 -2.588190 2.313635 H 2.779291 -3.619204 2.807152 H 1.353975 -3.548875 3.806110 Methylamine-30water-NPT-pos-1_07643 FINAL SINGLE POINT ENERGY -95.742460923425 Magnitude (Debye) : 1.30733 N 2.501494 -1.867158 3.989405 H 3.043041 -1.179148 3.444823 H 1.686970 -1.350275 4.326947 C 2.010402 -2.934132 3.186844 H 1.374523 -2.600259 2.292573 H 2.775667 -3.588863 2.820781 H 1.358253 -3.540012 3.839532 Methylamine-30water-NPT-pos-1_07644 FINAL SINGLE POINT ENERGY -95.741443958140 Magnitude (Debye) : 1.27609 N 2.504595 -1.869543 3.990471 H 3.029216 -1.189726 3.457405 H 1.701355 -1.336719 4.352887 C 2.007494 -2.929376 3.193079 H 1.369752 -2.614750 2.281328 H 2.778671 -3.560315 2.832070 H 1.363156 -3.529590 3.869075 Methylamine-30water-NPT-pos-1_07645 FINAL SINGLE POINT ENERGY -95.740902040754 Magnitude (Debye) : 1.26983 N 2.507609 -1.870784 3.992203 H 3.017588 -1.201437 3.467489 H 1.719228 -1.326578 4.377603 C 2.002565 -2.925018 3.198549 H 1.372452 -2.631271 2.282184 H 2.790821 -3.537177 2.839683 H 1.369319 -3.517511 3.892429 Methylamine-30water-NPT-pos-1_07646 FINAL SINGLE POINT ENERGY -95.741394155723 Magnitude (Debye) : 1.28452 N 2.510228 -1.871037 3.994968 H 3.012833 -1.208736 3.470505 H 1.740644 -1.321102 4.400443 C 1.995758 -2.921194 3.203370 H 1.381409 -2.648630 2.294752 H 2.811406 -3.520476 2.843794 H 1.376590 -3.504668 3.908451 Methylamine-30water-NPT-pos-1_07647 FINAL SINGLE POINT ENERGY -95.742126974132 Magnitude (Debye) : 1.30982 N 2.512398 -1.870400 3.998885 H 3.017176 -1.208748 3.464132 H 1.764123 -1.320145 4.421481 C 1.987708 -2.918160 3.207660 H 1.393857 -2.664964 2.315893 H 2.836388 -3.508790 2.845995 H 1.384030 -3.492831 3.917347 Methylamine-30water-NPT-pos-1_07648 FINAL SINGLE POINT ENERGY -95.741450695776 Magnitude (Debye) : 1.33224 N 2.514403 -1.868787 4.003701 H 3.028828 -1.203303 3.450020 H 1.786995 -1.322201 4.441503 C 1.979372 -2.916173 3.211618 H 1.405577 -2.677878 2.339781 H 2.860154 -3.499700 2.848388 H 1.390098 -3.484326 3.920579 Methylamine-30water-NPT-pos-1_07649 FINAL SINGLE POINT ENERGY -95.739407622317 Magnitude (Debye) : 1.34022 N 2.516729 -1.866014 4.008919 H 3.043205 -1.197337 3.432775 H 1.806165 -1.324929 4.461710 C 1.971780 -2.915387 3.215560 H 1.411570 -2.684808 2.358903 H 2.877534 -3.491150 2.852663 H 1.393047 -3.481516 3.920395 Methylamine-30water-NPT-pos-1_07650 FINAL SINGLE POINT ENERGY -95.738420294347 Magnitude (Debye) : 1.32809 N 2.519809 -1.861977 4.014037 H 3.055519 -1.195662 3.417431 H 1.819314 -1.326138 4.483046 C 1.965740 -2.915820 3.219799 H 1.407865 -2.683816 2.366985 H 2.884975 -3.482035 2.859646 H 1.391505 -3.486083 3.918973 Methylamine-30water-NPT-pos-1_07651 FINAL SINGLE POINT ENERGY -95.739904278637 Magnitude (Debye) : 1.29682 N 2.523819 -1.856714 4.018747 H 3.062519 -1.200986 3.407633 H 1.826031 -1.324845 4.505400 C 1.961558 -2.917330 3.224411 H 1.393855 -2.674572 2.362823 H 2.880998 -3.472284 2.869198 H 1.385072 -3.498319 3.917464 Methylamine-30water-NPT-pos-1_07652 FINAL SINGLE POINT ENERGY -95.742239809567 Magnitude (Debye) : 1.25319 N 2.528623 -1.850400 4.023006 H 3.063138 -1.213359 3.404829 H 1.828066 -1.321631 4.527282 C 1.958946 -2.919640 3.229196 H 1.372812 -2.658630 2.351177 H 2.866385 -3.462834 2.880247 H 1.374570 -3.516813 3.915540 Methylamine-30water-NPT-pos-1_07653 FINAL SINGLE POINT ENERGY -95.743081084386 Magnitude (Debye) : 1.20868 N 2.533819 -1.843354 4.027004 H 3.058594 -1.230239 3.407957 H 1.828410 -1.318028 4.546333 C 1.957190 -2.922373 3.233884 H 1.349914 -2.638655 2.339606 H 2.844253 -3.455606 2.890870 H 1.361773 -3.538793 3.911790 Methylamine-30water-NPT-pos-1_07654 FINAL SINGLE POINT ENERGY -95.741875881282 Magnitude (Debye) : 1.17677 N 2.538865 -1.836058 4.031083 H 3.052164 -1.246904 3.413494 H 1.829922 -1.315506 4.560289 C 1.955418 -2.925105 3.238345 H 1.329963 -2.617410 2.334844 H 2.819719 -3.453325 2.898515 H 1.348756 -3.560951 3.904632 Methylamine-30water-NPT-pos-1_07655 FINAL SINGLE POINT ENERGY -95.740410824528 Magnitude (Debye) : 1.16855 N 2.543228 -1.829103 4.035618 H 3.048174 -1.257717 3.416443 H 1.834239 -1.314713 4.567782 C 1.952844 -2.927417 3.242609 H 1.316265 -2.597126 2.341116 H 2.798540 -3.458778 2.900577 H 1.337245 -3.580314 3.893142 Methylamine-30water-NPT-pos-1_07656 FINAL SINGLE POINT ENERGY -95.740853033474 Magnitude (Debye) : 1.18908 N 2.546597 -1.823012 4.040791 H 3.049723 -1.258685 3.412907 H 1.841232 -1.315123 4.568755 C 1.949024 -2.928989 3.246757 H 1.310391 -2.579228 2.359853 H 2.784587 -3.473371 2.895405 H 1.328206 -3.594850 3.877485 Methylamine-30water-NPT-pos-1_07657 FINAL SINGLE POINT ENERGY -95.742599298040 Magnitude (Debye) : 1.23588 N 2.549045 -1.818066 4.046396 H 3.056379 -1.249933 3.402974 H 1.848970 -1.315054 4.564472 C 1.944041 -2.929703 3.250811 H 1.312171 -2.564183 2.389801 H 2.777711 -3.495787 2.883224 H 1.321699 -3.603767 3.858995 Methylamine-30water-NPT-pos-1_07658 FINAL SINGLE POINT ENERGY -95.743066415152 Magnitude (Debye) : 1.29978 N 2.550994 -1.814292 4.051893 H 3.064417 -1.235409 3.390724 H 1.854315 -1.312124 4.557072 C 1.938472 -2.929666 3.254752 H 1.319640 -2.551326 2.427095 H 2.774146 -3.522130 2.866107 H 1.316919 -3.607553 3.840013 Methylamine-30water-NPT-pos-1_07659 FINAL SINGLE POINT ENERGY -95.741316759357 Magnitude (Debye) : 1.36794 N 2.552943 -1.811598 4.056717 H 3.069315 -1.220236 3.381404 H 1.854292 -1.304255 4.548536 C 1.933170 -2.929131 3.258618 H 1.329033 -2.538746 2.465474 H 2.768953 -3.547486 2.847004 H 1.312437 -3.607724 3.823501 Methylamine-30water-NPT-pos-1_07660 FINAL SINGLE POINT ENERGY -95.739055857069 Magnitude (Debye) : 1.42857 N 2.555198 -1.809848 4.060554 H 3.067927 -1.208458 3.378842 H 1.847769 -1.290904 4.539501 C 1.929001 -2.928402 3.262560 H 1.335381 -2.523556 2.497355 H 2.758207 -3.567512 2.828704 H 1.306648 -3.606218 3.812393 Methylamine-30water-NPT-pos-1_07661 FINAL SINGLE POINT ENERGY -95.738552059792 Magnitude (Debye) : 1.47445 N 2.557740 -1.808886 4.063437 H 3.059329 -1.202117 3.384381 H 1.836226 -1.273635 4.528879 C 1.926554 -2.927727 3.266725 H 1.334402 -2.503170 2.516586 H 2.739935 -3.579299 2.813234 H 1.298419 -3.604490 3.808786 Methylamine-30water-NPT-pos-1_07662 FINAL SINGLE POINT ENERGY -95.739882435332 Magnitude (Debye) : 1.50353 N 2.560266 -1.808585 4.065660 H 3.044897 -1.201061 3.396706 H 1.822885 -1.255493 4.514712 C 1.925873 -2.927158 3.271059 H 1.325035 -2.477270 2.521795 H 2.714274 -3.581681 2.801578 H 1.287661 -3.602724 3.813286 Methylamine-30water-NPT-pos-1_07663 FINAL SINGLE POINT ENERGY -95.740878657777 Magnitude (Debye) : 1.51863 N 2.562319 -1.808922 4.067653 H 3.028016 -1.203051 3.412088 H 1.811059 -1.239743 4.495458 C 1.926407 -2.926485 3.275283 H 1.310072 -2.448584 2.516990 H 2.683388 -3.575372 2.793539 H 1.275458 -3.599690 3.824927 Methylamine-30water-NPT-pos-1_07664 FINAL SINGLE POINT ENERGY -95.740143117333 Magnitude (Debye) : 1.52711 N 2.563439 -1.809998 4.069857 H 3.013277 -1.204418 3.425264 H 1.802874 -1.228826 4.470775 C 1.927242 -2.925298 3.279107 H 1.294114 -2.421475 2.508692 H 2.651266 -3.562993 2.787660 H 1.263668 -3.593369 3.841673 Methylamine-30water-NPT-pos-1_07665 FINAL SINGLE POINT ENERGY -95.738629277878 Magnitude (Debye) : 1.53873 N 2.563325 -1.811948 4.072558 H 3.004821 -1.201857 3.431495 H 1.798681 -1.223768 4.441660 C 1.927399 -2.923102 3.282421 H 1.281219 -2.399971 2.502801 H 2.623115 -3.548719 2.781406 H 1.254255 -3.581865 3.861150 Methylamine-30water-NPT-pos-1_07666 FINAL SINGLE POINT ENERGY -95.738056605907 Magnitude (Debye) : 1.56193 N 2.561981 -1.814766 4.075717 H 3.004380 -1.194850 3.429202 H 1.796989 -1.223972 4.410153 C 1.926091 -2.919453 3.285276 H 1.273839 -2.386694 2.503163 H 2.603888 -3.537035 2.772030 H 1.248715 -3.564137 3.881248 Methylamine-30water-NPT-pos-1_07667 FINAL SINGLE POINT ENERGY -95.738762966428 Magnitude (Debye) : 1.60002 N 2.559734 -1.818240 4.078961 H 3.010690 -1.186475 3.420837 H 1.794916 -1.227418 4.378814 C 1.922941 -2.914126 3.287740 H 1.272664 -2.382580 2.511324 H 2.596108 -3.530698 2.758222 H 1.247725 -3.540366 3.900511 Methylamine-30water-NPT-pos-1_07668 FINAL SINGLE POINT ENERGY -95.739704093965 Magnitude (Debye) : 1.64931 N 2.557077 -1.822040 4.081790 H 3.020804 -1.181548 3.411064 H 1.789245 -1.231389 4.350048 C 1.918104 -2.907249 3.289766 H 1.276703 -2.386880 2.526594 H 2.598515 -3.529338 2.741409 H 1.251010 -3.512026 3.918344 Methylamine-30water-NPT-pos-1_07669 FINAL SINGLE POINT ENERGY -95.739733496065 Magnitude (Debye) : 1.69991 N 2.554439 -1.825819 4.083812 H 3.031815 -1.184173 3.404322 H 1.778016 -1.233696 4.325458 C 1.912188 -2.899267 3.291236 H 1.283320 -2.397203 2.546071 H 2.606954 -3.530123 2.725290 H 1.257389 -3.481699 3.935046 Methylamine-30water-NPT-pos-1_07670 FINAL SINGLE POINT ENERGY -95.738582103326 Magnitude (Debye) : 1.73908 N 2.552016 -1.829252 4.084870 H 3.041862 -1.196404 3.403454 H 1.761808 -1.233709 4.305562 C 1.906042 -2.890802 3.292116 H 1.288336 -2.409701 2.564808 H 2.616549 -3.529675 2.714070 H 1.265054 -3.452606 3.951592 Methylamine-30water-NPT-pos-1_07671 FINAL SINGLE POINT ENERGY -95.737235303919 Magnitude (Debye) : 1.75580 N 2.549730 -1.832066 4.085025 H 3.050517 -1.217921 3.409232 H 1.743684 -1.232387 4.290054 C 1.900499 -2.882493 3.292534 H 1.286810 -2.419873 2.576823 H 2.623369 -3.525500 2.710965 H 1.272119 -3.427875 3.969056 Methylamine-30water-NPT-pos-1_07672 FINAL SINGLE POINT ENERGY -95.737022658137 Magnitude (Debye) : 1.74411 N 2.547301 -1.834109 4.084509 H 3.058924 -1.246165 3.420278 H 1.727827 -1.231330 4.278337 C 1.896105 -2.874845 3.292688 H 1.275048 -2.424331 2.577609 H 2.625117 -3.516529 2.717514 H 1.277283 -3.409727 3.987800 Methylamine-30water-NPT-pos-1_07673 FINAL SINGLE POINT ENERGY -95.737880038627 Magnitude (Debye) : 1.70400 N 2.544358 -1.835405 4.083667 H 3.069694 -1.276822 3.433326 H 1.717946 -1.231699 4.269898 C 1.892868 -2.868092 3.292676 H 1.253005 -2.422627 2.566993 H 2.621305 -3.503193 2.733427 H 1.280246 -3.398953 4.006876 Methylamine-30water-NPT-pos-1_07674 FINAL SINGLE POINT ENERGY -95.738496775873 Magnitude (Debye) : 1.64152 N 2.540561 -1.836115 4.082858 H 3.086141 -1.305006 3.444284 H 1.716188 -1.233530 4.264448 C 1.890250 -2.862167 3.292461 H 1.224597 -2.417242 2.549367 H 2.613288 -3.487407 2.756623 H 1.281598 -3.394977 4.024104 Methylamine-30water-NPT-pos-1_07675 FINAL SINGLE POINT ENERGY -95.738248272888 Magnitude (Debye) : 1.56834 N 2.535767 -1.836414 4.082303 H 3.110469 -1.327286 3.450400 H 1.722618 -1.235464 4.261905 C 1.887398 -2.856815 3.292013 H 1.195527 -2.411779 2.530978 H 2.604161 -3.472437 2.783489 H 1.282308 -3.396364 4.036801 Methylamine-30water-NPT-pos-1_07676 FINAL SINGLE POINT ENERGY -95.737501394358 Magnitude (Debye) : 1.49868 N 2.530186 -1.836377 4.081954 H 3.141771 -1.343307 3.452261 H 1.735183 -1.234816 4.262359 C 1.883445 -2.851724 3.291403 H 1.170944 -2.409289 2.517204 H 2.598104 -3.462301 2.809605 H 1.283172 -3.401460 4.042687 Methylamine-30water-NPT-pos-1_07677 FINAL SINGLE POINT ENERGY -95.737224004979 Magnitude (Debye) : 1.44386 N 2.524365 -1.835984 4.081537 H 3.175868 -1.355341 3.453453 H 1.750339 -1.228088 4.265971 C 1.877778 -2.846675 3.290748 H 1.154330 -2.411593 2.511343 H 2.598686 -3.460274 2.831173 H 1.284468 -3.408869 4.040545 Methylamine-30water-NPT-pos-1_07678 FINAL SINGLE POINT ENERGY -95.738292068552 Magnitude (Debye) : 1.40843 N 2.518939 -1.835184 4.080753 H 3.207312 -1.366350 3.458231 H 1.764615 -1.212185 4.272719 C 1.870252 -2.841688 3.290086 H 1.147232 -2.419206 2.514413 H 2.606686 -3.467002 2.846528 H 1.285854 -3.417746 4.030510 Methylamine-30water-NPT-pos-1_07679 FINAL SINGLE POINT ENERGY -95.740315448146 Magnitude (Debye) : 1.39008 N 2.514339 -1.833895 4.079459 H 3.231619 -1.378471 3.469485 H 1.776613 -1.186101 4.281985 C 1.861247 -2.837062 3.289359 H 1.149201 -2.431379 2.525174 H 2.619329 -3.479870 2.856441 H 1.286442 -3.427893 4.014029 Methylamine-30water-NPT-pos-1_07680 FINAL SINGLE POINT ENERGY -95.741796292583 Magnitude (Debye) : 1.38158 N 2.510621 -1.831972 4.077735 H 3.246574 -1.392493 3.487916 H 1.787835 -1.151888 4.292310 C 1.851529 -2.833261 3.288530 H 1.157695 -2.446119 2.540102 H 2.631829 -3.494349 2.862959 H 1.285004 -3.439664 3.993545 Methylamine-30water-NPT-pos-1_07681 FINAL SINGLE POINT ENERGY -95.741740278693 Magnitude (Debye) : 1.37381 N 2.507508 -1.829251 4.075855 H 3.252771 -1.407858 3.511965 H 1.801448 -1.113928 4.301646 C 1.842017 -2.830754 3.287709 H 1.168174 -2.460322 2.553555 H 2.639616 -3.505960 2.868061 H 1.280310 -3.453639 3.971928 Methylamine-30water-NPT-pos-1_07682 FINAL SINGLE POINT ENERGY -95.740910542707 Magnitude (Debye) : 1.35945 N 2.504504 -1.825659 4.074217 H 3.253718 -1.422877 3.538123 H 1.820236 -1.077156 4.307979 C 1.833557 -2.829906 3.287172 H 1.175105 -2.470430 2.558935 H 2.639710 -3.511515 2.872984 H 1.271540 -3.470097 3.951726 Methylamine-30water-NPT-pos-1_07683 FINAL SINGLE POINT ENERGY -95.741121229216 Magnitude (Debye) : 1.33572 N 2.501047 -1.821270 4.073231 H 3.255125 -1.435269 3.561763 H 1.845253 -1.045472 4.309842 C 1.826649 -2.830867 3.287191 H 1.174453 -2.473874 2.551507 H 2.631172 -3.509571 2.878075 H 1.258615 -3.488477 3.934510 Methylamine-30water-NPT-pos-1_07684 FINAL SINGLE POINT ENERGY -95.742795454703 Magnitude (Debye) : 1.30477 N 2.496693 -1.816274 4.073178 H 3.262607 -1.443342 3.578837 H 1.875411 -1.020807 4.306573 C 1.821215 -2.833478 3.287793 H 1.166267 -2.470529 2.531453 H 2.615165 -3.500532 2.882811 H 1.242269 -3.507159 3.920621 Methylamine-30water-NPT-pos-1_07685 FINAL SINGLE POINT ENERGY -95.744071208416 Magnitude (Debye) : 1.27304 N 2.491380 -1.810896 4.074067 H 3.278282 -1.447449 3.587942 H 1.907653 -1.002671 4.298358 C 1.816643 -2.837276 3.288746 H 1.154500 -2.462670 2.503909 H 2.594859 -3.486628 2.885855 H 1.223831 -3.523767 3.909448 Methylamine-30water-NPT-pos-1_07686 FINAL SINGLE POINT ENERGY -95.743143340454 Magnitude (Debye) : 1.24906 N 2.485512 -1.805366 4.075624 H 3.299246 -1.450243 3.590874 H 1.937542 -0.988198 4.286072 C 1.812076 -2.841617 3.289758 H 1.144290 -2.453490 2.475933 H 2.575042 -3.471616 2.885230 H 1.204843 -3.535831 3.900009 Methylamine-30water-NPT-pos-1_07687 FINAL SINGLE POINT ENERGY -95.740813302054 Magnitude (Debye) : 1.24027 N 2.479748 -1.799939 4.077451 H 3.319683 -1.455249 3.591052 H 1.960384 -0.973124 4.270851 C 1.806735 -2.845838 3.290635 H 1.139636 -2.445743 2.453633 H 2.560914 -3.459774 2.878879 H 1.186690 -3.541468 3.891479 Methylamine-30water-NPT-pos-1_07688 FINAL SINGLE POINT ENERGY -95.739587143787 Magnitude (Debye) : 1.25120 N 2.474667 -1.794851 4.079219 H 3.334116 -1.465237 3.591601 H 1.972853 -0.954031 4.253425 C 1.800182 -2.849433 3.291266 H 1.142598 -2.441159 2.440934 H 2.555899 -3.454082 2.865791 H 1.170335 -3.539847 3.883523 Methylamine-30water-NPT-pos-1_07689 FINAL SINGLE POINT ENERGY -95.740346670335 Magnitude (Debye) : 1.28282 N 2.470526 -1.790182 4.080777 H 3.339363 -1.481462 3.594355 H 1.974333 -0.930783 4.233631 C 1.792480 -2.852173 3.291522 H 1.153328 -2.440325 2.439336 H 2.559706 -3.454685 2.847089 H 1.156142 -3.531367 3.876420 Methylamine-30water-NPT-pos-1_07690 FINAL SINGLE POINT ENERGY -95.741538416022 Magnitude (Debye) : 1.33179 N 2.467202 -1.785830 4.082140 H 3.335208 -1.503601 3.599614 H 1.966866 -0.906928 4.210606 C 1.784156 -2.854083 3.291246 H 1.170229 -2.442653 2.447909 H 2.568535 -3.459134 2.825983 H 1.143822 -3.517591 3.871046 Methylamine-30water-NPT-pos-1_07691 FINAL SINGLE POINT ENERGY -95.741358060654 Magnitude (Debye) : 1.39053 N 2.464258 -1.781634 4.083426 H 3.324481 -1.529997 3.606170 H 1.953856 -0.887652 4.183483 C 1.776004 -2.855318 3.290354 H 1.190055 -2.446347 2.463238 H 2.577210 -3.464113 2.806554 H 1.132532 -3.500891 3.868679 Methylamine-30water-NPT-pos-1_07692 FINAL SINGLE POINT ENERGY -95.739666301674 Magnitude (Debye) : 1.44937 N 2.461077 -1.777516 4.084797 H 3.312546 -1.558117 3.611601 H 1.938687 -0.877331 4.151921 C 1.768857 -2.856077 3.288961 H 1.208158 -2.448494 2.479636 H 2.581268 -3.466975 2.792425 H 1.121230 -3.483826 3.870585 Methylamine-30water-NPT-pos-1_07693 FINAL SINGLE POINT ENERGY -95.738303924339 Magnitude (Debye) : 1.50007 N 2.457044 -1.773534 4.086379 H 3.305532 -1.585318 3.613196 H 1.923895 -0.878090 4.116214 C 1.763388 -2.856562 3.287396 H 1.219439 -2.445708 2.490429 H 2.577986 -3.466405 2.786026 H 1.109228 -3.468358 3.877427 Methylamine-30water-NPT-pos-1_07694 FINAL SINGLE POINT ENERGY -95.739019770169 Magnitude (Debye) : 1.53810 N 2.451813 -1.769852 4.088170 H 3.307127 -1.609731 3.609621 H 1.910776 -0.889306 4.077123 C 1.759893 -2.856901 3.286033 H 1.220334 -2.435644 2.490898 H 2.566669 -3.462515 2.788295 H 1.096660 -3.455265 3.888754 Methylamine-30water-NPT-pos-1_07695 FINAL SINGLE POINT ENERGY -95.740656725338 Magnitude (Debye) : 1.56305 N 2.445500 -1.766715 4.089971 H 3.316128 -1.630609 3.602189 H 1.899229 -0.907684 4.035564 C 1.758137 -2.857030 3.285070 H 1.210764 -2.418671 2.481248 H 2.548679 -3.456794 2.798577 H 1.084516 -3.444096 3.902939 Methylamine-30water-NPT-pos-1_07696 FINAL SINGLE POINT ENERGY -95.740616013498 Magnitude (Debye) : 1.57786 N 2.438606 -1.764430 4.091464 H 3.327395 -1.647854 3.594284 H 1.887969 -0.927999 3.992313 C 1.757409 -2.856654 3.284509 H 1.194050 -2.397953 2.466413 H 2.527360 -3.452028 2.814638 H 1.074219 -3.433658 3.917657 Methylamine-30water-NPT-pos-1_07697 FINAL SINGLE POINT ENERGY -95.738590806274 Magnitude (Debye) : 1.58769 N 2.431727 -1.763285 4.092350 H 3.335103 -1.661426 3.589549 H 1.875409 -0.944833 3.947898 C 1.756777 -2.855354 3.284330 H 1.174939 -2.377843 2.452898 H 2.507534 -3.451963 2.833034 H 1.067027 -3.422703 3.930618 Methylamine-30water-NPT-pos-1_07698 FINAL SINGLE POINT ENERGY -95.736727956090 Magnitude (Debye) : 1.59796 N 2.425259 -1.763401 4.092437 H 3.335327 -1.671172 3.590455 H 1.861111 -0.954937 3.902933 C 1.755404 -2.852764 3.284574 H 1.157754 -2.362245 2.445956 H 2.493981 -3.460212 2.850165 H 1.063560 -3.410458 3.940195 Methylamine-30water-NPT-pos-1_07699 FINAL SINGLE POINT ENERGY -95.736552839905 Magnitude (Debye) : 1.61214 N 2.419246 -1.764623 4.091626 H 3.327114 -1.676897 3.597751 H 1.846766 -0.958610 3.858721 C 1.752831 -2.848748 3.285255 H 1.145532 -2.353803 2.448458 H 2.489002 -3.478331 2.863877 H 1.063557 -3.396903 3.945777 Methylamine-30water-NPT-pos-1_07700 FINAL SINGLE POINT ENERGY -95.737315041795 Magnitude (Debye) : 1.63031 N 2.413398 -1.766587 4.089886 H 3.312631 -1.678459 3.610430 H 1.835590 -0.958766 3.817454 C 1.749110 -2.843518 3.286268 H 1.139754 -2.353649 2.460756 H 2.490893 -3.504418 2.874373 H 1.065864 -3.382804 3.947841 Methylamine-30water-NPT-pos-1_07701 FINAL SINGLE POINT ENERGY -95.737459881364 Magnitude (Debye) : 1.64941 N 2.407223 -1.768877 4.087258 H 3.296752 -1.675825 3.626051 H 1.830730 -0.958769 3.781709 C 1.744706 -2.837585 3.287444 H 1.140204 -2.361321 2.480755 H 2.495060 -3.533778 2.883527 H 1.068654 -3.369548 3.947784 Methylamine-30water-NPT-pos-1_07702 FINAL SINGLE POINT ENERGY -95.736589738639 Magnitude (Debye) : 1.66462 N 2.400220 -1.771150 4.083859 H 3.285663 -1.669144 3.641569 H 1.833956 -0.960746 3.753653 C 1.740270 -2.831612 3.288715 H 1.144827 -2.374720 2.503974 H 2.496532 -3.561017 2.893443 H 1.069867 -3.358775 3.947523 Methylamine-30water-NPT-pos-1_07703 FINAL SINGLE POINT ENERGY -95.735611664743 Magnitude (Debye) : 1.67124 N 2.392127 -1.773186 4.079836 H 3.284110 -1.658946 3.654786 H 1.845100 -0.964845 3.734432 C 1.736450 -2.826311 3.290236 H 1.149841 -2.390335 2.523906 H 2.491761 -3.581773 2.905533 H 1.067837 -3.351822 3.948835 Methylamine-30water-NPT-pos-1_07704 FINAL SINGLE POINT ENERGY -95.735628654376 Magnitude (Debye) : 1.66620 N 2.383123 -1.774888 4.075299 H 3.292525 -1.646434 3.665610 H 1.862071 -0.969129 3.723872 C 1.733713 -2.822337 3.292350 H 1.150740 -2.404214 2.533540 H 2.479263 -3.593532 2.920255 H 1.061867 -3.349161 3.952676 Methylamine-30water-NPT-pos-1_07705 FINAL SINGLE POINT ENERGY -95.736845529495 Magnitude (Debye) : 1.64823 N 2.373823 -1.776255 4.070334 H 3.306751 -1.633558 3.675852 H 1.881328 -0.969990 3.720536 C 1.732146 -2.820129 3.295365 H 1.144618 -2.413834 2.528494 H 2.459680 -3.595884 2.937143 H 1.052417 -3.350129 3.958815 Methylamine-30water-NPT-pos-1_07706 FINAL SINGLE POINT ENERGY -95.738181828847 Magnitude (Debye) : 1.61729 N 2.365009 -1.777329 4.065050 H 3.320661 -1.622624 3.687775 H 1.898927 -0.963384 3.722297 C 1.731303 -2.819758 3.299314 H 1.132308 -2.419556 2.509798 H 2.435699 -3.590627 2.954864 H 1.040802 -3.353126 3.966029 Methylamine-30water-NPT-pos-1_07707 FINAL SINGLE POINT ENERGY -95.738483070193 Magnitude (Debye) : 1.57512 N 2.357318 -1.778080 4.059589 H 3.329061 -1.615722 3.702839 H 1.912018 -0.947019 3.727393 C 1.730317 -2.820924 3.303955 H 1.117891 -2.424018 2.483205 H 2.411825 -3.581708 2.971333 H 1.028616 -3.356169 3.972695 Methylamine-30water-NPT-pos-1_07708 FINAL SINGLE POINT ENERGY -95.737922307631 Magnitude (Debye) : 1.52575 N 2.351046 -1.778299 4.054086 H 3.329247 -1.614300 3.721245 H 1.919910 -0.922294 3.735281 C 1.728209 -2.823109 3.308962 H 1.106196 -2.430261 2.455866 H 2.393593 -3.574522 2.984082 H 1.017213 -3.357490 3.977403 Methylamine-30water-NPT-pos-1_07709 FINAL SINGLE POINT ENERGY -95.737780182777 Magnitude (Debye) : 1.47418 N 2.346119 -1.777624 4.048647 H 3.321489 -1.618945 3.742013 H 1.923794 -0.894121 3.746455 C 1.724215 -2.825796 3.314030 H 1.100872 -2.440421 2.433641 H 2.385716 -3.573917 2.991156 H 1.007373 -3.355970 3.979347 Methylamine-30water-NPT-pos-1_07710 FINAL SINGLE POINT ENERGY -95.738804325944 Magnitude (Debye) : 1.42476 N 2.342169 -1.775701 4.043387 H 3.309003 -1.629343 3.763254 H 1.925533 -0.868660 3.761499 C 1.718038 -2.828704 3.318837 H 1.103770 -2.455381 2.420091 H 2.389705 -3.581470 2.992265 H 0.999180 -3.351364 3.978490 Methylamine-30water-NPT-pos-1_07711 FINAL SINGLE POINT ENERGY -95.740404189061 Magnitude (Debye) : 1.38070 N 2.338659 -1.772344 4.038455 H 3.297331 -1.644434 3.782629 H 1.926637 -0.850920 3.780332 C 1.709928 -2.831870 3.323025 H 1.114988 -2.474864 2.416357 H 2.402970 -3.594484 2.989229 H 0.992017 -3.344348 3.975597 Methylamine-30water-NPT-pos-1_07712 FINAL SINGLE POINT ENERGY -95.741735161636 Magnitude (Debye) : 1.34405 N 2.335060 -1.767606 4.034023 H 3.292438 -1.662836 3.798044 H 1.927782 -0.843310 3.801981 C 1.700541 -2.835522 3.326292 H 1.133009 -2.497578 2.421183 H 2.420390 -3.607872 2.985167 H 0.984696 -3.336362 3.972127 Methylamine-30water-NPT-pos-1_07713 FINAL SINGLE POINT ENERGY -95.742290438322 Magnitude (Debye) : 1.31448 N 2.331110 -1.761774 4.030241 H 3.297458 -1.683349 3.808445 H 1.928649 -0.845048 3.824696 C 1.690719 -2.839899 3.328538 H 1.154818 -2.521353 2.430891 H 2.436672 -3.616834 2.983279 H 0.975793 -3.329214 3.969891 Methylamine-30water-NPT-pos-1_07714 FINAL SINGLE POINT ENERGY -95.741646639975 Magnitude (Debye) : 1.28907 N 2.326988 -1.755350 4.027199 H 3.310308 -1.705087 3.814157 H 1.927935 -0.852166 3.846235 C 1.681303 -2.845171 3.329961 H 1.176206 -2.543389 2.439638 H 2.447822 -3.618371 2.986071 H 0.964205 -3.324494 3.970450 Methylamine-30water-NPT-pos-1_07715 FINAL SINGLE POINT ENERGY -95.740376812501 Magnitude (Debye) : 1.26447 N 2.323219 -1.748998 4.024938 H 3.324825 -1.727099 3.816375 H 1.923674 -0.858503 3.864293 C 1.672952 -2.851414 3.331019 H 1.192730 -2.560889 2.440834 H 2.451701 -3.611654 2.995057 H 0.949744 -3.322983 3.974428 Methylamine-30water-NPT-pos-1_07716 FINAL SINGLE POINT ENERGY -95.740020844379 Magnitude (Debye) : 1.23880 N 2.320346 -1.743370 4.023459 H 3.334253 -1.748067 3.816354 H 1.914221 -0.858351 3.877092 C 1.665970 -2.858547 3.332209 H 1.201435 -2.572127 2.430199 H 2.448170 -3.597939 3.010651 H 0.933382 -3.324402 3.981161 Methylamine-30water-NPT-pos-1_07717 FINAL SINGLE POINT ENERGY -95.740605954017 Magnitude (Debye) : 1.21208 N 2.318622 -1.738848 4.022723 H 3.334084 -1.766382 3.814869 H 1.899672 -0.849949 3.883870 C 1.660190 -2.866252 3.333792 H 1.202253 -2.577311 2.408653 H 2.439164 -3.580407 3.032103 H 0.916928 -3.327610 3.988922 Methylamine-30water-NPT-pos-1_07718 FINAL SINGLE POINT ENERGY -95.740341402467 Magnitude (Debye) : 1.18691 N 2.317867 -1.735426 4.022655 H 3.323326 -1.780471 3.812018 H 1.882429 -0.836723 3.884884 C 1.655055 -2.873957 3.335735 H 1.197631 -2.578367 2.381938 H 2.428597 -3.563867 3.057570 H 0.902354 -3.331113 3.995593 Methylamine-30water-NPT-pos-1_07719 FINAL SINGLE POINT ENERGY -95.738582420722 Magnitude (Debye) : 1.16926 N 2.317524 -1.732855 4.023165 H 3.304726 -1.789119 3.807194 H 1.866131 -0.824857 3.880959 C 1.649850 -2.880952 3.337852 H 1.190906 -2.577873 2.357397 H 2.421573 -3.553870 3.084536 H 0.891143 -3.333567 3.999380 Methylamine-30water-NPT-pos-1_07720 FINAL SINGLE POINT ENERGY -95.736906326886 Magnitude (Debye) : 1.16716 N 2.316823 -1.730873 4.024186 H 3.284185 -1.791683 3.799170 H 1.854015 -0.819859 3.873020 C 1.644021 -2.886605 3.339928 H 1.185015 -2.578138 2.341103 H 2.422286 -3.554782 3.110745 H 0.883869 -3.334141 3.999343 Methylamine-30water-NPT-pos-1_07721 FINAL SINGLE POINT ENERGY -95.737018094229 Magnitude (Debye) : 1.18722 N 2.315022 -1.729349 4.025692 H 3.268755 -1.788088 3.786441 H 1.847825 -0.824513 3.861804 C 1.637461 -2.890596 3.341740 H 1.181976 -2.580765 2.336637 H 2.431302 -3.567519 3.135133 H 0.880044 -3.332700 3.995647 Methylamine-30water-NPT-pos-1_07722 FINAL SINGLE POINT ENERGY -95.738703174029 Magnitude (Debye) : 1.23131 N 2.311716 -1.728353 4.027665 H 3.262997 -1.778577 3.768004 H 1.847363 -0.838174 3.847656 C 1.630586 -2.892986 3.343099 H 1.182771 -2.586497 2.344830 H 2.444807 -3.589033 3.157861 H 0.878207 -3.329797 3.989549 Methylamine-30water-NPT-pos-1_07723 FINAL SINGLE POINT ENERGY -95.740126248852 Magnitude (Debye) : 1.29549 N 2.307070 -1.728154 4.030062 H 3.265888 -1.763505 3.744240 H 1.850476 -0.856884 3.830366 C 1.624136 -2.894107 3.343958 H 1.187269 -2.595142 2.363694 H 2.456752 -3.614155 3.179532 H 0.876279 -3.326451 3.983094 Methylamine-30water-NPT-pos-1_07724 FINAL SINGLE POINT ENERGY -95.740007673945 Magnitude (Debye) : 1.37123 N 2.301728 -1.729124 4.032795 H 3.271571 -1.743485 3.717053 H 1.853610 -0.874491 3.809177 C 1.618904 -2.894407 3.344535 H 1.194133 -2.605518 2.388367 H 2.461623 -3.637888 3.200512 H 0.872230 -3.323719 3.978489 Methylamine-30water-NPT-pos-1_07725 FINAL SINGLE POINT ENERGY -95.739175801405 Magnitude (Debye) : 1.44822 N 2.296443 -1.731529 4.035760 H 3.273107 -1.719658 3.689069 H 1.853251 -0.885390 3.783290 C 1.615524 -2.894368 3.345358 H 1.200917 -2.615591 2.411492 H 2.455973 -3.656688 3.220747 H 0.864889 -3.322159 3.977302 Methylamine-30water-NPT-pos-1_07726 FINAL SINGLE POINT ENERGY -95.739364301994 Magnitude (Debye) : 1.51755 N 2.291713 -1.735284 4.038820 H 3.265604 -1.693702 3.662699 H 1.847785 -0.888033 3.752925 C 1.614336 -2.894451 3.347147 H 1.204760 -2.623059 2.425061 H 2.438839 -3.668876 3.239851 H 0.854465 -3.321458 3.979869 Methylamine-30water-NPT-pos-1_07727 FINAL SINGLE POINT ENERGY -95.740889771940 Magnitude (Debye) : 1.57345 N 2.287630 -1.739903 4.041772 H 3.247449 -1.667586 3.639554 H 1.838107 -0.885994 3.720129 C 1.615259 -2.894956 3.350479 H 1.203929 -2.626495 2.424123 H 2.411726 -3.674754 3.257213 H 0.842407 -3.320458 3.985253 Methylamine-30water-NPT-pos-1_07728 FINAL SINGLE POINT ENERGY -95.742055030927 Magnitude (Debye) : 1.61324 N 2.283958 -1.744713 4.044369 H 3.220334 -1.643208 3.620173 H 1.826371 -0.885377 3.688381 C 1.617730 -2.895890 3.355454 H 1.199175 -2.626252 2.409943 H 2.378453 -3.676679 3.272073 H 0.830710 -3.317565 3.991748 Methylamine-30water-NPT-pos-1_07729 FINAL SINGLE POINT ENERGY -95.741242568862 Magnitude (Debye) : 1.63701 N 2.280273 -1.749121 4.046397 H 3.188735 -1.622041 3.603958 H 1.814356 -0.891436 3.661438 C 1.620835 -2.896952 3.361693 H 1.193352 -2.624155 2.389056 H 2.344705 -3.678931 3.283627 H 0.821113 -3.311276 3.997585 Methylamine-30water-NPT-pos-1_07730 FINAL SINGLE POINT ENERGY -95.739169013934 Magnitude (Debye) : 1.64789 N 2.276122 -1.752763 4.047750 H 3.158812 -1.604918 3.589399 H 1.802643 -0.906757 3.642308 C 1.623609 -2.897689 3.368626 H 1.189768 -2.622357 2.369382 H 2.316716 -3.686713 3.291210 H 0.814560 -3.300617 4.001520 Methylamine-30water-NPT-pos-1_07731 FINAL SINGLE POINT ENERGY -95.738002782273 Magnitude (Debye) : 1.65157 N 2.271186 -1.755540 4.048437 H 3.136418 -1.592083 3.574822 H 1.790472 -0.930816 3.632653 C 1.625375 -2.897774 3.375717 H 1.190923 -2.622502 2.357190 H 2.298864 -3.703731 3.294583 H 0.810967 -3.285411 4.003162 Methylamine-30water-NPT-pos-1_07732 FINAL SINGLE POINT ENERGY -95.738400413350 Magnitude (Debye) : 1.65455 N 2.265464 -1.757569 4.048540 H 3.124630 -1.583558 3.559570 H 1.775881 -0.960176 3.632484 C 1.625959 -2.897246 3.382534 H 1.198096 -2.625444 2.355989 H 2.291539 -3.729559 3.294211 H 0.809251 -3.266344 4.003027 Methylamine-30water-NPT-pos-1_07733 FINAL SINGLE POINT ENERGY -95.739013842655 Magnitude (Debye) : 1.66126 N 2.259341 -1.759109 4.048155 H 3.122419 -1.579448 3.544733 H 1.756063 -0.989195 3.640202 C 1.625656 -2.896532 3.388775 H 1.211345 -2.631240 2.366410 H 2.291442 -3.759530 3.291304 H 0.807586 -3.244843 4.002380 Methylamine-30water-NPT-pos-1_07734 FINAL SINGLE POINT ENERGY -95.738858613881 Magnitude (Debye) : 1.67156 N 2.253451 -1.760457 4.047382 H 3.125608 -1.579821 3.532662 H 1.728242 -1.011693 3.653306 C 1.624991 -2.896251 3.394313 H 1.229575 -2.639202 2.386246 H 2.293906 -3.787301 3.287556 H 0.803913 -3.222741 4.002817 Methylamine-30water-NPT-pos-1_07735 FINAL SINGLE POINT ENERGY -95.738250924499 Magnitude (Debye) : 1.68008 N 2.248383 -1.761782 4.046307 H 3.129132 -1.584300 3.525699 H 1.691357 -1.023744 3.669873 C 1.624489 -2.897011 3.399272 H 1.250596 -2.647970 2.410518 H 2.294958 -3.807494 3.284780 H 0.796711 -3.201816 4.005649 Methylamine-30water-NPT-pos-1_07736 FINAL SINGLE POINT ENERGY -95.737635090100 Magnitude (Debye) : 1.67822 N 2.244406 -1.763002 4.044976 H 3.128995 -1.591827 3.525132 H 1.647689 -1.025903 3.689766 C 1.624519 -2.899296 3.404046 H 1.271390 -2.655692 2.432031 H 2.292214 -3.816954 3.284617 H 0.785732 -3.183359 4.011247 Methylamine-30water-NPT-pos-1_07737 FINAL SINGLE POINT ENERGY -95.737332342243 Magnitude (Debye) : 1.65802 N 2.241381 -1.763834 4.043421 H 3.123378 -1.600706 3.530715 H 1.602653 -1.022539 3.714207 C 1.625197 -2.903374 3.409158 H 1.288867 -2.660549 2.443350 H 2.285046 -3.815030 3.288326 H 0.772246 -3.168016 4.018773 Methylamine-30water-NPT-pos-1_07738 FINAL SINGLE POINT ENERGY -95.737517507201 Magnitude (Debye) : 1.61498 N 2.238862 -1.763999 4.041749 H 3.113055 -1.608801 3.540649 H 1.562677 -1.019034 3.744336 C 1.626323 -2.909196 3.414944 H 1.301110 -2.661646 2.440338 H 2.274569 -3.803571 3.296625 H 0.758557 -3.155928 4.026455 Methylamine-30water-NPT-pos-1_07739 FINAL SINGLE POINT ENERGY -95.737560842750 Magnitude (Debye) : 1.54932 N 2.236275 -1.763377 4.040179 H 3.101161 -1.613815 3.551940 H 1.533005 -1.019448 3.780290 C 1.627402 -2.916324 3.421319 H 1.308187 -2.659702 2.424757 H 2.263595 -3.786854 3.309583 H 0.747102 -3.147015 4.032266 Methylamine-30water-NPT-pos-1_07740 FINAL SINGLE POINT ENERGY -95.737014398498 Magnitude (Debye) : 1.46746 N 2.233100 -1.762055 4.039014 H 3.091982 -1.613657 3.561221 H 1.516439 -1.025498 3.821081 C 1.627794 -2.923997 3.427835 H 1.311680 -2.656809 2.403058 H 2.256336 -3.771124 3.326646 H 0.739618 -3.141211 4.034632 Methylamine-30water-NPT-pos-1_07741 FINAL SINGLE POINT ENERGY -95.736731761224 Magnitude (Debye) : 1.38236 N 2.229090 -1.760300 4.038549 H 3.088653 -1.606905 3.566052 H 1.512765 -1.036267 3.864861 C 1.626948 -2.931351 3.433946 H 1.313560 -2.655519 2.382801 H 2.257237 -3.762913 3.346905 H 0.736621 -3.138598 4.032918 Methylamine-30water-NPT-pos-1_07742 FINAL SINGLE POINT ENERGY -95.737386717321 Magnitude (Debye) : 1.30984 N 2.224457 -1.758519 4.038962 H 3.090921 -1.593205 3.566051 H 1.518548 -1.048165 3.909283 C 1.624662 -2.937744 3.439160 H 1.315458 -2.658072 2.369956 H 2.268716 -3.765938 3.369578 H 0.737232 -3.139445 4.027625 Methylamine-30water-NPT-pos-1_07743 FINAL SINGLE POINT ENERGY -95.738345716867 Magnitude (Debye) : 1.26237 N 2.219846 -1.757190 4.040285 H 3.095039 -1.573331 3.562854 H 1.527634 -1.055483 3.952049 C 1.621238 -2.943001 3.443113 H 1.318443 -2.666004 2.367918 H 2.289269 -3.778749 3.394257 H 0.739385 -3.144180 4.020291 Methylamine-30water-NPT-pos-1_07744 FINAL SINGLE POINT ENERGY -95.739347699005 Magnitude (Debye) : 1.24470 N 2.216031 -1.756731 4.042450 H 3.095931 -1.548833 3.558908 H 1.533386 -1.052548 3.991583 C 1.617367 -2.947355 3.445624 H 1.323009 -2.679998 2.377353 H 2.314050 -3.795779 3.420671 H 0.740471 -3.153270 4.013058 Methylamine-30water-NPT-pos-1_07745 FINAL SINGLE POINT ENERGY -95.740722396590 Magnitude (Debye) : 1.25277 N 2.213464 -1.757259 4.045361 H 3.089594 -1.521521 3.556171 H 1.532490 -1.037488 4.027330 C 1.613831 -2.951209 3.446785 H 1.329050 -2.699794 2.396156 H 2.337313 -3.810584 3.448325 H 0.738430 -3.166972 4.007913 Methylamine-30water-NPT-pos-1_07746 FINAL SINGLE POINT ENERGY -95.741798907930 Magnitude (Debye) : 1.27557 N 2.212041 -1.758477 4.048968 H 3.074396 -1.493029 3.555408 H 1.526881 -1.014284 4.059264 C 1.611241 -2.954955 3.447022 H 1.335795 -2.724184 2.419389 H 2.354430 -3.818254 3.476409 H 0.732852 -3.185034 4.005905 Methylamine-30water-NPT-pos-1_07747 FINAL SINGLE POINT ENERGY -95.741901999188 Magnitude (Debye) : 1.29994 N 2.211246 -1.759861 4.053304 H 3.051333 -1.464528 3.556053 H 1.521387 -0.990436 4.087268 C 1.609920 -2.958901 3.447068 H 1.341841 -2.751188 2.439689 H 2.362734 -3.816255 3.503932 H 0.725341 -3.206510 4.006797 Methylamine-30water-NPT-pos-1_07748 FINAL SINGLE POINT ENERGY -95.741859592273 Magnitude (Debye) : 1.31641 N 2.210442 -1.760958 4.058461 H 3.023590 -1.436613 3.556448 H 1.520189 -0.973086 4.111106 C 1.609918 -2.963224 3.447772 H 1.345569 -2.778638 2.449170 H 2.361734 -3.804491 3.529898 H 0.718789 -3.229855 4.009387 Methylamine-30water-NPT-pos-1_07749 FINAL SINGLE POINT ENERGY -95.742809467802 Magnitude (Debye) : 1.32132 N 2.209091 -1.761536 4.064540 H 2.995416 -1.409430 3.554425 H 1.525032 -0.966780 4.130729 C 1.611037 -2.967893 3.449737 H 1.346082 -2.805035 2.443217 H 2.353176 -3.785238 3.553492 H 0.716102 -3.253244 4.012194 Methylamine-30water-NPT-pos-1_07750 FINAL SINGLE POINT ENERGY -95.744050633341 Magnitude (Debye) : 1.31582 N 2.206910 -1.761596 4.071565 H 2.970423 -1.383191 3.548266 H 1.534870 -0.972743 4.146506 C 1.612853 -2.972616 3.453008 H 1.344000 -2.830007 2.423596 H 2.341046 -3.763028 3.574228 H 0.719102 -3.274939 4.014061 Methylamine-30water-NPT-pos-1_07751 FINAL SINGLE POINT ENERGY -95.743834333831 Magnitude (Debye) : 1.30501 N 2.203972 -1.761316 4.079412 H 2.950036 -1.358841 3.537687 H 1.545981 -0.988732 4.159295 C 1.614817 -2.976898 3.457114 H 1.341219 -2.853854 2.397422 H 2.331117 -3.744070 3.592036 H 0.727975 -3.293603 4.014538 Methylamine-30water-NPT-pos-1_07752 FINAL SINGLE POINT ENERGY -95.742058730696 Magnitude (Debye) : 1.29701 N 2.200694 -1.761005 4.087796 H 2.933261 -1.338255 3.524138 H 1.552429 -1.009350 4.170367 C 1.616469 -2.980232 3.461394 H 1.339924 -2.876816 2.373193 H 2.329290 -3.734441 3.607116 H 0.741220 -3.308514 4.014019 Methylamine-30water-NPT-pos-1_07753 FINAL SINGLE POINT ENERGY -95.740621535992 Magnitude (Debye) : 1.30050 N 2.197658 -1.761018 4.096356 H 2.917801 -1.323622 3.510152 H 1.547607 -1.027764 4.181113 C 1.617706 -2.982365 3.465302 H 1.341820 -2.898736 2.357699 H 2.338727 -3.737134 3.619462 H 0.756064 -3.319684 4.013669 Methylamine-30water-NPT-pos-1_07754 FINAL SINGLE POINT ENERGY -95.740914640505 Magnitude (Debye) : 1.32149 N 2.195278 -1.761569 4.104776 H 2.901467 -1.316499 3.498271 H 1.527474 -1.039463 4.192482 C 1.618892 -2.983455 3.468543 H 1.347871 -2.919059 2.354872 H 2.357916 -3.750216 3.628460 H 0.769292 -3.327753 4.015066 Methylamine-30water-NPT-pos-1_07755 FINAL SINGLE POINT ENERGY -95.742047193033 Magnitude (Debye) : 1.36020 N 2.193514 -1.762539 4.112882 H 2.883102 -1.317154 3.490173 H 1.493618 -1.045530 4.204456 C 1.620660 -2.983971 3.471109 H 1.358251 -2.936935 2.365622 H 2.381787 -3.768202 3.633117 H 0.778366 -3.333633 4.019569 Methylamine-30water-NPT-pos-1_07756 FINAL SINGLE POINT ENERGY -95.742348842449 Magnitude (Debye) : 1.41007 N 2.191885 -1.763584 4.120662 H 2.862968 -1.324374 3.486186 H 1.452632 -1.051449 4.216180 C 1.623598 -2.984472 3.473260 H 1.372333 -2.951335 2.387832 H 2.404537 -3.785050 3.632666 H 0.782446 -3.338013 4.027653 Methylamine-30water-NPT-pos-1_07757 FINAL SINGLE POINT ENERGY -95.741363836565 Magnitude (Debye) : 1.46034 N 2.189729 -1.764416 4.128232 H 2.842707 -1.335679 3.485216 H 1.412535 -1.063051 4.226587 C 1.628059 -2.985461 3.475522 H 1.388676 -2.961178 2.416335 H 2.421653 -3.796196 3.626969 H 0.782697 -3.341063 4.038597 Methylamine-30water-NPT-pos-1_07758 FINAL SINGLE POINT ENERGY -95.740006975006 Magnitude (Debye) : 1.50055 N 2.186458 -1.764959 4.135770 H 2.824815 -1.347889 3.485196 H 1.379781 -1.083828 4.234910 C 1.634153 -2.987317 3.478638 H 1.405130 -2.965471 2.443364 H 2.430692 -3.799238 3.616574 H 0.781670 -3.342542 4.050760 Methylamine-30water-NPT-pos-1_07759 FINAL SINGLE POINT ENERGY -95.739881448878 Magnitude (Debye) : 1.52399 N 2.181730 -1.765333 4.143433 H 2.811542 -1.358026 3.484129 H 1.357891 -1.114263 4.240880 C 1.641796 -2.990250 3.483368 H 1.419284 -2.963410 2.460550 H 2.431420 -3.793983 3.602606 H 0.782168 -3.342154 4.062215 Methylamine-30water-NPT-pos-1_07760 FINAL SINGLE POINT ENERGY -95.741379930997 Magnitude (Debye) : 1.52845 N 2.175568 -1.765771 4.151250 H 2.803615 -1.364242 3.481393 H 1.346912 -1.151956 4.244721 C 1.650726 -2.994256 3.490118 H 1.429353 -2.954474 2.462885 H 2.425824 -3.782397 3.586556 H 0.786248 -3.339893 4.071355 Methylamine-30water-NPT-pos-1_07761 FINAL SINGLE POINT ENERGY -95.742387783686 Magnitude (Debye) : 1.51545 N 2.168411 -1.766564 4.159071 H 2.799700 -1.366199 3.478379 H 1.343125 -1.191926 4.247100 C 1.660493 -2.999081 3.498663 H 1.434935 -2.938617 2.452004 H 2.418027 -3.768495 3.570032 H 0.794633 -3.336224 4.077293 Methylamine-30water-NPT-pos-1_07762 FINAL SINGLE POINT ENERGY -95.741014425450 Magnitude (Debye) : 1.49012 N 2.161034 -1.768046 4.166637 H 2.797110 -1.364643 3.477832 H 1.339462 -1.227401 4.249006 C 1.670533 -3.004241 3.508249 H 1.436906 -2.916524 2.435122 H 2.413703 -3.757771 3.554424 H 0.806571 -3.332121 4.080054 Methylamine-30water-NPT-pos-1_07763 FINAL SINGLE POINT ENERGY -95.738878164799 Magnitude (Debye) : 1.46143 N 2.154267 -1.770507 4.173718 H 2.793123 -1.360598 3.482443 H 1.328156 -1.251989 4.251403 C 1.680361 -3.009161 3.517973 H 1.436695 -2.889660 2.420898 H 2.418307 -3.755439 3.540583 H 0.820069 -3.329011 4.080548 Methylamine-30water-NPT-pos-1_07764 FINAL SINGLE POINT ENERGY -95.738391068186 Magnitude (Debye) : 1.44060 N 2.148556 -1.774010 4.180239 H 2.786045 -1.354705 3.493651 H 1.305938 -1.263014 4.254679 C 1.689785 -3.013434 3.527064 H 1.435692 -2.860016 2.416213 H 2.434299 -3.763667 3.528721 H 0.832524 -3.328575 4.080257 Methylamine-30water-NPT-pos-1_07765 FINAL SINGLE POINT ENERGY -95.738968359874 Magnitude (Debye) : 1.43704 N 2.143707 -1.778308 4.186323 H 2.775691 -1.346921 3.511121 H 1.277053 -1.262992 4.258461 C 1.698969 -3.017006 3.534987 H 1.434994 -2.829764 2.425018 H 2.459537 -3.780037 3.518703 H 0.841712 -3.332414 4.080648 Methylamine-30water-NPT-pos-1_07766 FINAL SINGLE POINT ENERGY -95.739068747997 Magnitude (Debye) : 1.45347 N 2.139129 -1.783005 4.192249 H 2.763341 -1.336560 3.532904 H 1.250054 -1.257358 4.262090 C 1.708242 -3.020118 3.541467 H 1.435289 -2.800934 2.448210 H 2.488679 -3.799001 3.510420 H 0.846847 -3.341610 4.082514 Methylamine-30water-NPT-pos-1_07767 FINAL SINGLE POINT ENERGY -95.738685437950 Magnitude (Debye) : 1.48433 N 2.134236 -1.787751 4.198362 H 2.751181 -1.322654 3.556185 H 1.232635 -1.251368 4.265153 C 1.717846 -3.023141 3.546522 H 1.436726 -2.775141 2.483673 H 2.515978 -3.814695 3.503880 H 0.849108 -3.356414 4.085640 Methylamine-30water-NPT-pos-1_07768 FINAL SINGLE POINT ENERGY -95.738414802413 Magnitude (Debye) : 1.51857 N 2.128701 -1.792301 4.204973 H 2.741273 -1.304656 3.578448 H 1.228937 -1.248556 4.267672 C 1.727836 -3.026441 3.550460 H 1.438750 -2.753300 2.526281 H 2.537186 -3.822775 3.499121 H 0.851222 -3.376251 4.089033 Methylamine-30water-NPT-pos-1_07769 FINAL SINGLE POINT ENERGY -95.738328949652 Magnitude (Debye) : 1.54460 N 2.122554 -1.796490 4.212261 H 2.734508 -1.283212 3.598543 H 1.238905 -1.250297 4.270038 C 1.738132 -3.030321 3.553825 H 1.439980 -2.735386 2.568243 H 2.550239 -3.821017 3.496098 H 0.856372 -3.399997 4.091509 Methylamine-30water-NPT-pos-1_07770 FINAL SINGLE POINT ENERGY -95.738088176283 Magnitude (Debye) : 1.55444 N 2.116200 -1.800221 4.220260 H 2.730270 -1.260473 3.616955 H 1.258305 -1.255661 4.272912 C 1.748588 -3.034962 3.557249 H 1.438444 -2.720559 2.600689 H 2.555402 -3.809381 3.494615 H 0.867086 -3.426370 4.092248 Methylamine-30water-NPT-pos-1_07771 FINAL SINGLE POINT ENERGY -95.737558013728 Magnitude (Debye) : 1.54533 N 2.110332 -1.803511 4.228895 H 2.727070 -1.239561 3.635113 H 1.279208 -1.261450 4.277120 C 1.758970 -3.040319 3.561180 H 1.432503 -2.708045 2.617068 H 2.555330 -3.790000 3.494252 H 0.884548 -3.454251 4.091081 Methylamine-30water-NPT-pos-1_07772 FINAL SINGLE POINT ENERGY -95.736977875630 Magnitude (Debye) : 1.51901 N 2.105722 -1.806507 4.238063 H 2.723550 -1.223546 3.654353 H 1.292090 -1.263218 4.283480 C 1.768882 -3.046015 3.565625 H 1.422083 -2.698390 2.616543 H 2.554996 -3.767035 3.494285 H 0.908362 -3.482905 4.088542 Methylamine-30water-NPT-pos-1_07773 FINAL SINGLE POINT ENERGY -95.736967711089 Magnitude (Debye) : 1.48130 N 2.102839 -1.809347 4.247690 H 2.719159 -1.214495 3.675195 H 1.290498 -1.258101 4.292488 C 1.777789 -3.051369 3.570162 H 1.409010 -2.693708 2.603981 H 2.560895 -3.745840 3.493676 H 0.936710 -3.512087 4.085757 Methylamine-30water-NPT-pos-1_07774 FINAL SINGLE POINT ENERGY -95.737745238037 Magnitude (Debye) : 1.44177 N 2.101536 -1.811987 4.257762 H 2.714369 -1.212935 3.697073 H 1.275383 -1.247680 4.304062 C 1.785231 -3.055677 3.574193 H 1.396064 -2.696553 2.586697 H 2.578710 -3.730806 3.491294 H 0.966878 -3.542023 4.084191 Methylamine-30water-NPT-pos-1_07775 FINAL SINGLE POINT ENERGY -95.738809598453 Magnitude (Debye) : 1.41149 N 2.101149 -1.814246 4.268320 H 2.710558 -1.217770 3.718453 H 1.253925 -1.237253 4.317639 C 1.791111 -3.058564 3.577182 H 1.385848 -2.708676 2.571350 H 2.610021 -3.722691 3.486363 H 0.996151 -3.573175 4.085229 Methylamine-30water-NPT-pos-1_07776 FINAL SINGLE POINT ENERGY -95.739767985659 Magnitude (Debye) : 1.39895 N 2.100887 -1.816004 4.279419 H 2.709634 -1.226697 3.737267 H 1.234554 -1.232424 4.332523 C 1.795770 -3.060139 3.578773 H 1.380160 -2.730499 2.562539 H 2.651055 -3.718087 3.478817 H 1.022823 -3.605773 4.089673 Methylamine-30water-NPT-pos-1_07777 FINAL SINGLE POINT ENERGY -95.740890832346 Magnitude (Debye) : 1.40612 N 2.100141 -1.817308 4.291075 H 2.713286 -1.237132 3.751690 H 1.223365 -1.236706 4.348135 C 1.799773 -3.060850 3.578859 H 1.379766 -2.761101 2.562468 H 2.694908 -3.711758 3.469234 H 1.046828 -3.639311 4.097376 Methylamine-30water-NPT-pos-1_07778 FINAL SINGLE POINT ENERGY -95.742443870725 Magnitude (Debye) : 1.42744 N 2.098636 -1.818319 4.303193 H 2.721979 -1.247355 3.761029 H 1.222866 -1.250830 4.364077 C 1.803664 -3.061271 3.577613 H 1.384295 -2.798413 2.570871 H 2.734748 -3.699255 3.458512 H 1.069571 -3.672390 4.107279 Methylamine-30water-NPT-pos-1_07779 FINAL SINGLE POINT ENERGY -95.743731820315 Magnitude (Debye) : 1.45250 N 2.096487 -1.819259 4.315533 H 2.734338 -1.257135 3.766190 H 1.231683 -1.272772 4.380136 C 1.807878 -3.061944 3.575470 H 1.392160 -2.839486 2.584931 H 2.765689 -3.678085 3.447586 H 1.093113 -3.703068 4.117850 Methylamine-30water-NPT-pos-1_07780 FINAL SINGLE POINT ENERGY -95.743662021490 Magnitude (Debye) : 1.47087 N 2.094175 -1.820416 4.327743 H 2.747501 -1.267368 3.769336 H 1.244579 -1.297991 4.396321 C 1.812766 -3.063295 3.573086 H 1.400625 -2.880891 2.599526 H 2.785416 -3.647828 3.437259 H 1.119275 -3.729494 4.127651 Methylamine-30water-NPT-pos-1_07781 FINAL SINGLE POINT ENERGY -95.742555515909 Magnitude (Debye) : 1.47571 N 2.092404 -1.822159 4.339440 H 2.758234 -1.279091 3.772945 H 1.253489 -1.320314 4.412868 C 1.818580 -3.065560 3.571196 H 1.406314 -2.919344 2.608497 H 2.794343 -3.609921 3.428065 H 1.149061 -3.750477 4.135770 Methylamine-30water-NPT-pos-1_07782 FINAL SINGLE POINT ENERGY -95.742162154843 Magnitude (Debye) : 1.46456 N 2.091765 -1.824839 4.350296 H 2.764071 -1.292617 3.778881 H 1.251129 -1.334328 4.430006 C 1.825376 -3.068717 3.570364 H 1.406409 -2.952387 2.607389 H 2.795681 -3.567374 3.420093 H 1.182429 -3.765826 4.142023 Methylamine-30water-NPT-pos-1_07783 FINAL SINGLE POINT ENERGY -95.742535299699 Magnitude (Debye) : 1.43913 N 2.092320 -1.828600 4.360124 H 2.764028 -1.307108 3.787785 H 1.236324 -1.338542 4.447475 C 1.832903 -3.072489 3.570741 H 1.399985 -2.978718 2.596268 H 2.795253 -3.524340 3.412800 H 1.218327 -3.776458 4.146956 Methylamine-30water-NPT-pos-1_07784 FINAL SINGLE POINT ENERGY -95.741889593160 Magnitude (Debye) : 1.40586 N 2.093497 -1.833336 4.368906 H 2.758839 -1.320591 3.798886 H 1.215326 -1.335988 4.464325 C 1.840647 -3.076435 3.572042 H 1.388323 -2.997953 2.579878 H 2.800332 -3.485218 3.404995 H 1.254938 -3.784288 4.151701 Methylamine-30water-NPT-pos-1_07785 FINAL SINGLE POINT ENERGY -95.740240168988 Magnitude (Debye) : 1.37499 N 2.094444 -1.838856 4.376757 H 2.750646 -1.330369 3.810270 H 1.197252 -1.331557 4.479351 C 1.848103 -3.080130 3.573759 H 1.373984 -3.010196 2.565009 H 2.816755 -3.453216 3.395276 H 1.290167 -3.791845 4.157668 Methylamine-30water-NPT-pos-1_07786 FINAL SINGLE POINT ENERGY -95.739247965480 Magnitude (Debye) : 1.35693 N 2.094453 -1.845006 4.383826 H 2.742062 -1.333854 3.819698 H 1.189222 -1.329348 4.491654 C 1.855120 -3.083344 3.575385 H 1.359657 -3.015798 2.557718 H 2.845414 -3.429151 3.382840 H 1.322337 -3.801567 4.166029 Methylamine-30water-NPT-pos-1_07787 FINAL SINGLE POINT ENERGY -95.739671770768 Magnitude (Debye) : 1.35807 N 2.093184 -1.851667 4.390189 H 2.734775 -1.329660 3.825774 H 1.194297 -1.331593 4.500880 C 1.861971 -3.086083 3.576550 H 1.347421 -3.015255 2.561910 H 2.881464 -3.411679 3.367964 H 1.350826 -3.814914 4.177092 Methylamine-30water-NPT-pos-1_07788 FINAL SINGLE POINT ENERGY -95.740759497159 Magnitude (Debye) : 1.37816 N 2.090750 -1.858706 4.395778 H 2.728574 -1.318402 3.828795 H 1.211124 -1.338421 4.507242 C 1.869132 -3.088523 3.577114 H 1.338387 -3.009156 2.578939 H 2.917170 -3.398651 3.351730 H 1.376267 -3.831774 4.189923 Methylamine-30water-NPT-pos-1_07789 FINAL SINGLE POINT ENERGY -95.741237872515 Magnitude (Debye) : 1.41071 N 2.087672 -1.865998 4.400403 H 2.721646 -1.302545 3.830538 H 1.234135 -1.347831 4.511482 C 1.877044 -3.090907 3.577202 H 1.332482 -2.998136 2.607570 H 2.945374 -3.388241 3.335404 H 1.400161 -3.850601 4.202568 Methylamine-30water-NPT-pos-1_07790 FINAL SINGLE POINT ENERGY -95.740745691995 Magnitude (Debye) : 1.44577 N 2.084733 -1.873490 4.403853 H 2.711850 -1.285403 3.833214 H 1.254573 -1.356093 4.514785 C 1.886029 -3.093472 3.577182 H 1.328285 -2.982807 2.644069 H 2.961362 -3.379327 3.319986 H 1.424200 -3.869181 4.212740 Methylamine-30water-NPT-pos-1_07791 FINAL SINGLE POINT ENERGY -95.740495697607 Magnitude (Debye) : 1.47388 N 2.082679 -1.881179 4.406003 H 2.697891 -1.269999 3.838411 H 1.263643 -1.359416 4.518391 C 1.896287 -3.096401 3.577580 H 1.323089 -2.963690 2.682707 H 2.963428 -3.371472 3.305948 H 1.449661 -3.885508 4.218564 Methylamine-30water-NPT-pos-1_07792 FINAL SINGLE POINT ENERGY -95.741489867303 Magnitude (Debye) : 1.48883 N 2.081833 -1.888952 4.406899 H 2.679863 -1.258261 3.846532 H 1.257563 -1.356981 4.522899 C 1.907849 -3.099777 3.578915 H 1.313601 -2.941253 2.717258 H 2.952976 -3.364817 3.293057 H 1.477078 -3.898404 4.219073 Methylamine-30water-NPT-pos-1_07793 FINAL SINGLE POINT ENERGY -95.742511259536 Magnitude (Debye) : 1.48835 N 2.081926 -1.896503 4.406780 H 2.659227 -1.250648 3.856689 H 1.239916 -1.352446 4.527873 C 1.920442 -3.103544 3.581473 H 1.297557 -2.916232 2.743563 H 2.934521 -3.360006 3.280195 H 1.506134 -3.907817 4.214409 Methylamine-30water-NPT-pos-1_07794 FINAL SINGLE POINT ENERGY -95.741824552812 Magnitude (Debye) : 1.47362 N 2.082352 -1.903474 4.406016 H 2.638450 -1.246183 3.866955 H 1.218408 -1.351800 4.532284 C 1.933386 -3.107462 3.585165 H 1.275408 -2.890156 2.761500 H 2.915256 -3.358070 3.265287 H 1.535732 -3.914870 4.205813 Methylamine-30water-NPT-pos-1_07795 FINAL SINGLE POINT ENERGY -95.739745861671 Magnitude (Debye) : 1.44941 N 2.082536 -1.909638 4.405014 H 2.620349 -1.242928 3.874947 H 1.200234 -1.360213 4.535225 C 1.945729 -3.111141 3.589588 H 1.250396 -2.865504 2.774355 H 2.903270 -3.360059 3.245681 H 1.564256 -3.921639 4.195394 Methylamine-30water-NPT-pos-1_07796 FINAL SINGLE POINT ENERGY -95.738278682204 Magnitude (Debye) : 1.42377 N 2.082155 -1.914931 4.404119 H 2.607146 -1.238976 3.878682 H 1.189684 -1.380435 4.536281 C 1.956660 -3.114184 3.594193 H 1.226950 -2.845193 2.786363 H 2.903887 -3.366252 3.219379 H 1.590042 -3.930579 4.185589 Methylamine-30water-NPT-pos-1_07797 FINAL SINGLE POINT ENERGY -95.738220320460 Magnitude (Debye) : 1.40580 N 2.081218 -1.919371 4.403520 H 2.599580 -1.233595 3.877422 H 1.187480 -1.412467 4.535575 C 1.965890 -3.116375 3.598383 H 1.208964 -2.831833 2.800731 H 2.916376 -3.375426 3.186611 H 1.611973 -3.943551 4.178364 Methylamine-30water-NPT-pos-1_07798 FINAL SINGLE POINT ENERGY -95.738315953664 Magnitude (Debye) : 1.40236 N 2.080085 -1.923011 4.403235 H 2.596616 -1.227718 3.871983 H 1.190660 -1.453679 4.533757 C 1.973644 -3.117789 3.601609 H 1.198855 -2.827229 2.818921 H 2.934645 -3.385092 3.150192 H 1.629958 -3.960835 4.174486 Methylamine-30water-NPT-pos-1_07799 FINAL SINGLE POINT ENERGY -95.737469641322 Magnitude (Debye) : 1.41564 N 2.079398 -1.925955 4.403150 H 2.595982 -1.223365 3.864267 H 1.192948 -1.499331 4.531941 C 1.980370 -3.118765 3.603501 H 1.197240 -2.832160 2.840642 H 2.951087 -3.392546 3.114244 H 1.644953 -3.980791 4.173383 Methylamine-30water-NPT-pos-1_07800 FINAL SINGLE POINT ENERGY -95.736413098756 Magnitude (Debye) : 1.44270 N 2.079884 -1.928353 4.403115 H 2.595111 -1.222476 3.856362 H 1.186790 -1.544048 4.531426 C 1.986533 -3.119796 3.603947 H 1.202837 -2.846323 2.864005 H 2.959758 -3.395741 3.082662 H 1.658546 -4.000488 4.173658 Methylamine-30water-NPT-pos-1_07801 FINAL SINGLE POINT ENERGY -95.736439329643 Magnitude (Debye) : 1.47663 N 2.081975 -1.930318 4.403045 H 2.591942 -1.225919 3.849756 H 1.168001 -1.584240 4.533012 C 1.992543 -3.121402 3.603089 H 1.212488 -2.868390 2.885726 H 2.957593 -3.393612 3.058213 H 1.672397 -4.016838 4.173870 Methylamine-30water-NPT-pos-1_07802 FINAL SINGLE POINT ENERGY -95.737228847540 Magnitude (Debye) : 1.50896 N 2.085491 -1.931882 4.402970 H 2.585392 -1.233026 3.844839 H 1.139760 -1.619450 4.536432 C 1.998742 -3.124009 3.601270 H 1.221570 -2.896263 2.901644 H 2.944561 -3.386076 3.042145 H 1.687830 -4.027587 4.173114 Methylamine-30water-NPT-pos-1_07803 FINAL SINGLE POINT ENERGY -95.737733074328 Magnitude (Debye) : 1.53241 N 2.089745 -1.933089 4.403011 H 2.575504 -1.241636 3.840789 H 1.110898 -1.651014 4.540636 C 2.005310 -3.127850 3.598916 H 1.225295 -2.927650 2.907969 H 2.923589 -3.373961 3.033946 H 1.705627 -4.031852 4.171285 Methylamine-30water-NPT-pos-1_07804 FINAL SINGLE POINT ENERGY -95.737732505110 Magnitude (Debye) : 1.54236 N 2.093947 -1.934108 4.403302 H 2.563207 -1.248662 3.835878 H 1.090580 -1.680046 4.544601 C 2.012101 -3.132890 3.596411 H 1.220854 -2.960777 2.903129 H 2.900422 -3.358898 3.031168 H 1.725966 -4.030309 4.169127 Methylamine-30water-NPT-pos-1_07805 FINAL SINGLE POINT ENERGY -95.737589751385 Magnitude (Debye) : 1.53779 N 2.097507 -1.935198 4.403913 H 2.549641 -1.251180 3.828272 H 1.084591 -1.706668 4.547862 C 2.018566 -3.138834 3.593978 H 1.208998 -2.994705 2.888942 H 2.882879 -3.343028 3.029637 H 1.748473 -4.025067 4.168100 Methylamine-30water-NPT-pos-1_07806 FINAL SINGLE POINT ENERGY -95.738006098934 Magnitude (Debye) : 1.52262 N 2.100187 -1.936591 4.404764 H 2.535304 -1.247737 3.817092 H 1.094059 -1.730115 4.550652 C 2.023964 -3.145243 3.591634 H 1.193506 -3.029003 2.869865 H 2.878511 -3.328333 3.024784 H 1.772404 -4.019228 4.170061 Methylamine-30water-NPT-pos-1_07807 FINAL SINGLE POINT ENERGY -95.739094515861 Magnitude (Debye) : 1.50563 N 2.102154 -1.938408 4.405590 H 2.519655 -1.239096 3.803088 H 1.115230 -1.748987 4.553909 C 2.027804 -3.151716 3.589161 H 1.179174 -3.063261 2.851054 H 2.890741 -3.315779 3.014242 H 1.796995 -4.016010 4.176695 Methylamine-30water-NPT-pos-1_07808 FINAL SINGLE POINT ENERGY -95.739757613900 Magnitude (Debye) : 1.49693 N 2.103936 -1.940658 4.405977 H 2.501523 -1.227794 3.788341 H 1.139910 -1.761552 4.559240 C 2.030142 -3.158035 3.586145 H 1.170096 -3.096887 2.836806 H 2.916541 -3.305108 2.999626 H 1.821853 -4.017573 4.188757 Methylamine-30water-NPT-pos-1_07809 FINAL SINGLE POINT ENERGY -95.739785277467 Magnitude (Debye) : 1.50299 N 2.106223 -1.943290 4.405473 H 2.479914 -1.216893 3.775238 H 1.157742 -1.766233 4.568647 C 2.031467 -3.164200 3.582177 H 1.168826 -3.129145 2.829864 H 2.948403 -3.295544 2.985361 H 1.847141 -4.024055 4.205459 Methylamine-30water-NPT-pos-1_07810 FINAL SINGLE POINT ENERGY -95.740470503023 Magnitude (Debye) : 1.52373 N 2.109457 -1.946210 4.403734 H 2.454567 -1.208757 3.765430 H 1.161570 -1.762513 4.583686 C 2.032409 -3.170368 3.577100 H 1.176073 -3.159271 2.831211 H 2.978301 -3.286538 2.976049 H 1.873379 -4.033558 4.224482 Methylamine-30water-NPT-pos-1_07811 FINAL SINGLE POINT ENERGY -95.741803376257 Magnitude (Debye) : 1.55257 N 2.113452 -1.949281 4.400647 H 2.426069 -1.204374 3.759270 H 1.152637 -1.751785 4.604366 C 2.033570 -3.176755 3.571095 H 1.190566 -3.186597 2.839988 H 3.000242 -3.277986 2.974777 H 1.901049 -4.043108 4.242678 Methylamine-30water-NPT-pos-1_07812 FINAL SINGLE POINT ENERGY -95.742471014615 Magnitude (Debye) : 1.57898 N 2.117499 -1.952341 4.396346 H 2.395714 -1.203227 3.755744 H 1.139303 -1.737149 4.628992 C 2.035497 -3.183532 3.564642 H 1.208977 -3.210676 2.853476 H 3.011094 -3.270121 2.982636 H 1.930277 -4.049890 4.257030 Methylamine-30water-NPT-pos-1_07813 FINAL SINGLE POINT ENERGY -95.742127155523 Magnitude (Debye) : 1.59321 N 2.120811 -1.955273 4.391129 H 2.365180 -1.203629 3.752819 H 1.131081 -1.722284 4.655142 C 2.038665 -3.190764 3.558428 H 1.226217 -3.231390 2.867401 H 3.010695 -3.263353 2.998742 H 1.960726 -4.052141 4.265433 Methylamine-30water-NPT-pos-1_07814 FINAL SINGLE POINT ENERGY -95.741653701141 Magnitude (Debye) : 1.58972 N 2.122844 -1.958029 4.385331 H 2.336111 -1.203485 3.748134 H 1.134456 -1.710435 4.680685 C 2.043372 -3.198381 3.553206 H 1.236685 -3.248978 2.877064 H 3.001878 -3.258141 3.020326 H 1.991637 -4.049572 4.267142 Methylamine-30water-NPT-pos-1_07815 FINAL SINGLE POINT ENERGY -95.741699300359 Magnitude (Debye) : 1.56702 N 2.123393 -1.960586 4.379204 H 2.309712 -1.201347 3.739923 H 1.151702 -1.703925 4.704331 C 2.049530 -3.206175 3.549583 H 1.236716 -3.263881 2.879402 H 2.990379 -3.254875 3.042902 H 2.021930 -4.043468 4.262937 Methylamine-30water-NPT-pos-1_07816 FINAL SINGLE POINT ENERGY -95.741859035551 Magnitude (Debye) : 1.52658 N 2.122599 -1.962903 4.372823 H 2.286546 -1.197269 3.727750 H 1.180943 -1.703916 4.725939 C 2.056539 -3.213835 3.547824 H 1.226811 -3.276482 2.874725 H 2.983867 -3.253751 3.060907 H 2.050359 -4.036536 4.255044 Methylamine-30water-NPT-pos-1_07817 FINAL SINGLE POINT ENERGY -95.741579220137 Magnitude (Debye) : 1.47284 N 2.120913 -1.964931 4.366052 H 2.266582 -1.192848 3.712603 H 1.216492 -1.710272 4.746796 C 2.063521 -3.220995 3.547785 H 1.211422 -3.287001 2.866348 H 2.989064 -3.254672 3.069388 H 2.075740 -4.032393 4.246680 Methylamine-30water-NPT-pos-1_07818 FINAL SINGLE POINT ENERGY -95.741049050889 Magnitude (Debye) : 1.41342 N 2.119018 -1.966662 4.358576 H 2.249360 -1.190410 3.696297 H 1.249880 -1.721658 4.769647 C 2.069849 -3.227323 3.548990 H 1.196552 -3.295593 2.858569 H 3.007632 -3.257255 3.066286 H 2.097186 -4.034483 4.241037 Methylamine-30water-NPT-pos-1_07819 FINAL SINGLE POINT ENERGY -95.740961126420 Magnitude (Debye) : 1.35765 N 2.117606 -1.968145 4.350043 H 2.234146 -1.191924 3.680646 H 1.272870 -1.736303 4.797766 C 2.075462 -3.232631 3.550822 H 1.187407 -3.302463 2.854898 H 3.034709 -3.260999 3.053324 H 2.114235 -4.044584 4.239922 Methylamine-30water-NPT-pos-1_07820 FINAL SINGLE POINT ENERGY -95.741576008239 Magnitude (Debye) : 1.31391 N 2.117032 -1.969432 4.340297 H 2.220023 -1.198194 3.666795 H 1.282265 -1.753378 4.832492 C 2.080716 -3.236954 3.552776 H 1.187219 -3.307905 2.857316 H 3.061982 -3.265496 3.034584 H 2.126781 -4.061783 4.242876 Methylamine-30water-NPT-pos-1_07821 FINAL SINGLE POINT ENERGY -95.741983199012 Magnitude (Debye) : 1.28649 N 2.117148 -1.970550 4.329570 H 2.205998 -1.208497 3.654847 H 1.282137 -1.773572 4.871159 C 2.086089 -3.240533 3.554609 H 1.196900 -3.312291 2.866140 H 3.081752 -3.270497 3.014451 H 2.134948 -4.082791 4.247545 Methylamine-30water-NPT-pos-1_07822 FINAL SINGLE POINT ENERGY -95.741581385124 Magnitude (Debye) : 1.27410 N 2.117526 -1.971568 4.318424 H 2.191113 -1.220694 3.643804 H 1.280482 -1.798050 4.908097 C 2.092026 -3.243713 3.556324 H 1.215015 -3.316061 2.880073 H 3.089067 -3.275891 2.996399 H 2.139050 -4.103358 4.250981 Methylamine-30water-NPT-pos-1_07823 FINAL SINGLE POINT ENERGY -95.741032600001 Magnitude (Debye) : 1.27162 N 2.117797 -1.972633 4.307521 H 2.174499 -1.231883 3.631979 H 1.284464 -1.827242 4.937459 C 2.098889 -3.246823 3.558094 H 1.237899 -3.319719 2.896331 H 3.082204 -3.281650 2.982546 H 2.139612 -4.119732 4.250893 Methylamine-30water-NPT-pos-1_07824 FINAL SINGLE POINT ENERGY -95.741264125858 Magnitude (Debye) : 1.27319 N 2.117796 -1.973918 4.297400 H 2.155358 -1.239547 3.617899 H 1.298069 -1.860530 4.955258 C 2.106922 -3.250100 3.560184 H 1.260184 -3.323802 2.911065 H 3.062603 -3.287807 2.973474 H 2.137361 -4.129553 4.246320 Methylamine-30water-NPT-pos-1_07825 FINAL SINGLE POINT ENERGY -95.742246393072 Magnitude (Debye) : 1.27412 N 2.117590 -1.975525 4.288315 H 2.132935 -1.242785 3.601350 H 1.321644 -1.896469 4.960247 C 2.116140 -3.253641 3.562849 H 1.276218 -3.328774 2.920453 H 3.034754 -3.294446 2.968034 H 2.133173 -4.132229 4.237820 Methylamine-30water-NPT-pos-1_07826 FINAL SINGLE POINT ENERGY -95.742726036550 Magnitude (Debye) : 1.27153 N 2.117454 -1.977432 4.280160 H 2.106629 -1.242761 3.583822 H 1.351976 -1.933151 4.954344 C 2.126174 -3.257399 3.566217 H 1.282360 -3.334846 2.922389 H 3.005811 -3.301728 2.963255 H 2.127960 -4.128994 4.227370 Methylamine-30water-NPT-pos-1_07827 FINAL SINGLE POINT ENERGY -95.741576018812 Magnitude (Debye) : 1.26542 N 2.117842 -1.979521 4.272492 H 2.076166 -1.242029 3.567919 H 1.382611 -1.968637 4.942786 C 2.136254 -3.261205 3.570180 H 1.278722 -3.341864 2.917672 H 2.984124 -3.309908 2.954922 H 2.122556 -4.122668 4.218039 Methylamine-30water-NPT-pos-1_07828 FINAL SINGLE POINT ENERGY -95.739808269896 Magnitude (Debye) : 1.26058 N 2.119291 -1.981641 4.264693 H 2.041657 -1.243254 3.556177 H 1.405390 -2.001469 4.933046 C 2.145515 -3.264834 3.574340 H 1.268785 -3.349392 2.909515 H 2.976032 -3.319248 2.939567 H 2.117653 -4.116917 4.213285 Methylamine-30water-NPT-pos-1_07829 FINAL SINGLE POINT ENERGY -95.739362328115 Magnitude (Debye) : 1.26668 N 2.122171 -1.983662 4.256310 H 2.003494 -1.248153 3.550058 H 1.414349 -2.030954 4.931228 C 2.153432 -3.268116 3.578027 H 1.257421 -3.356931 2.901900 H 2.982502 -3.329843 2.917145 H 2.113833 -4.114902 4.215842 Methylamine-30water-NPT-pos-1_07830 FINAL SINGLE POINT ENERGY -95.739789963589 Magnitude (Debye) : 1.29386 N 2.126410 -1.985538 4.247397 H 1.962143 -1.256999 3.549480 H 1.409942 -2.056737 4.937720 C 2.159969 -3.271069 3.580468 H 1.249053 -3.364100 2.898169 H 2.999031 -3.341506 2.891663 H 2.111689 -4.117728 4.226528 Methylamine-30water-NPT-pos-1_07831 FINAL SINGLE POINT ENERGY -95.739390003218 Magnitude (Debye) : 1.34589 N 2.131537 -1.987329 4.238504 H 1.917981 -1.268729 3.552951 H 1.398558 -2.078234 4.947318 C 2.165378 -3.273942 3.581062 H 1.246704 -3.370715 2.900383 H 3.018858 -3.353851 2.868985 H 2.111896 -4.123816 4.243804 Methylamine-30water-NPT-pos-1_07832 FINAL SINGLE POINT ENERGY -95.738322139999 Magnitude (Debye) : 1.41760 N 2.137000 -1.989155 4.230322 H 1.871303 -1.281606 3.558245 H 1.388025 -2.094741 4.953540 C 2.169988 -3.277127 3.579554 H 1.251646 -3.376806 2.909163 H 3.036077 -3.366449 2.854257 H 2.115142 -4.129769 4.264451 Methylamine-30water-NPT-pos-1_07833 FINAL SINGLE POINT ENERGY -95.738053784059 Magnitude (Debye) : 1.49830 N 2.142365 -1.991086 4.223361 H 1.822589 -1.294231 3.563383 H 1.384205 -2.105887 4.952016 C 2.174113 -3.281007 3.576033 H 1.263248 -3.382617 2.923659 H 3.046980 -3.378926 2.850603 H 2.121970 -4.131972 4.284824 Methylamine-30water-NPT-pos-1_07834 FINAL SINGLE POINT ENERGY -95.739121214922 Magnitude (Debye) : 1.57635 N 2.147354 -1.993071 4.217792 H 1.772940 -1.306358 3.567468 H 1.389917 -2.111889 4.941553 C 2.178055 -3.285827 3.570863 H 1.278912 -3.388606 2.941573 H 3.050314 -3.391012 2.858808 H 2.132629 -4.127875 4.301911 Methylamine-30water-NPT-pos-1_07835 FINAL SINGLE POINT ENERGY -95.740472160691 Magnitude (Debye) : 1.64202 N 2.151822 -1.994935 4.213436 H 1.724371 -1.318954 3.570779 H 1.404873 -2.113629 4.924151 C 2.182089 -3.291634 3.564616 H 1.294262 -3.395433 2.959395 H 3.047263 -3.402597 2.877315 H 2.147005 -4.116592 4.313943 Methylamine-30water-NPT-pos-1_07836 FINAL SINGLE POINT ENERGY -95.740513746581 Magnitude (Debye) : 1.68917 N 2.155768 -1.996442 4.209826 H 1.679591 -1.333472 3.574145 H 1.425847 -2.112622 4.904789 C 2.186392 -3.298274 3.557987 H 1.304111 -3.403871 2.973153 H 3.041430 -3.413786 2.902309 H 2.164626 -4.099029 4.320679 Methylamine-30water-NPT-pos-1_07837 FINAL SINGLE POINT ENERGY -95.739029354694 Magnitude (Debye) : 1.71571 N 2.159349 -1.997384 4.206314 H 1.641363 -1.350926 3.578159 H 1.447344 -2.110832 4.890687 C 2.190901 -3.305427 3.551650 H 1.304521 -3.414581 2.979826 H 3.038464 -3.424918 2.928151 H 2.184703 -4.077727 4.323450 Methylamine-30water-NPT-pos-1_07838 FINAL SINGLE POINT ENERGY -95.737718028641 Magnitude (Debye) : 1.72303 N 2.162786 -1.997659 4.202293 H 1.611760 -1.371314 3.582739 H 1.463803 -2.110191 4.889034 C 2.195248 -3.312688 3.546059 H 1.295094 -3.427850 2.978758 H 3.044482 -3.436411 2.948754 H 2.206244 -4.056431 4.324916 Methylamine-30water-NPT-pos-1_07839 FINAL SINGLE POINT ENERGY -95.737964024642 Magnitude (Debye) : 1.71534 N 2.166149 -1.997327 4.197472 H 1.591595 -1.393487 3.587069 H 1.473263 -2.111857 4.903157 C 2.198959 -3.319690 3.541284 H 1.279492 -3.443491 2.971824 H 3.062915 -3.448376 2.960027 H 2.228211 -4.039209 4.328263 Methylamine-30water-NPT-pos-1_07840 FINAL SINGLE POINT ENERGY -95.738601538714 Magnitude (Debye) : 1.69876 N 2.169236 -1.996623 4.192040 H 1.580193 -1.415336 3.589768 H 1.479150 -2.115769 4.930197 C 2.201811 -3.326212 3.537051 H 1.263594 -3.460970 2.962223 H 3.091800 -3.460240 2.961752 H 2.249680 -4.029147 4.335795 Methylamine-30water-NPT-pos-1_07841 FINAL SINGLE POINT ENERGY -95.737979847827 Magnitude (Debye) : 1.67919 N 2.171735 -1.995891 4.186499 H 1.575559 -1.434217 3.589217 H 1.487736 -2.120944 4.963049 C 2.203967 -3.332249 3.533001 H 1.253054 -3.479620 2.953066 H 3.124563 -3.470870 2.956937 H 2.269864 -4.027196 4.347568 Methylamine-30water-NPT-pos-1_07842 FINAL SINGLE POINT ENERGY -95.736508235195 Magnitude (Debye) : 1.65996 N 2.173436 -1.995491 4.181379 H 1.575047 -1.447632 3.584101 H 1.504383 -2.126084 4.994087 C 2.205826 -3.337970 3.528959 H 1.251763 -3.498807 2.946563 H 3.153440 -3.479085 2.949560 H 2.288034 -4.032023 4.361125 Methylamine-30water-NPT-pos-1_07843 FINAL SINGLE POINT ENERGY -95.735885952965 Magnitude (Debye) : 1.64084 N 2.174279 -1.995700 4.177016 H 1.576402 -1.454067 3.574121 H 1.531727 -2.130027 5.017554 C 2.207834 -3.343595 3.524991 H 1.261267 -3.518024 2.943715 H 3.172294 -3.484040 2.942852 H 2.303483 -4.040954 4.372603 Methylamine-30water-NPT-pos-1_07844 FINAL SINGLE POINT ENERGY -95.737072146403 Magnitude (Debye) : 1.61900 N 2.174313 -1.996646 4.173444 H 1.578644 -1.453599 3.560552 H 1.569475 -2.131959 5.030508 C 2.210393 -3.349285 3.521330 H 1.280661 -3.536969 2.944242 H 3.177776 -3.485349 2.938669 H 2.315624 -4.051213 4.378328 Methylamine-30water-NPT-pos-1_07845 FINAL SINGLE POINT ENERGY -95.739299366655 Magnitude (Debye) : 1.59094 N 2.173666 -1.998314 4.170374 H 1.582158 -1.447830 3.546103 H 1.614745 -2.131553 5.033293 C 2.213815 -3.355072 3.518286 H 1.306709 -3.555623 2.946609 H 3.169564 -3.483063 2.937388 H 2.324133 -4.060777 4.375981 Methylamine-30water-NPT-pos-1_07846 FINAL SINGLE POINT ENERGY -95.740800300659 Magnitude (Debye) : 1.55410 N 2.172580 -2.000589 4.167244 H 1.587997 -1.439148 3.534062 H 1.662554 -2.129036 5.029887 C 2.218284 -3.360849 3.516204 H 1.334315 -3.574271 2.948272 H 3.150395 -3.477625 2.937888 H 2.329058 -4.068787 4.365151 Methylamine-30water-NPT-pos-1_07847 FINAL SINGLE POINT ENERGY -95.740701889448 Magnitude (Debye) : 1.50720 N 2.171418 -2.003339 4.163346 H 1.596986 -1.429819 3.527216 H 1.706785 -2.125127 5.027441 C 2.223770 -3.366393 3.515410 H 1.357756 -3.593352 2.946391 H 3.125936 -3.469810 2.937550 H 2.330880 -4.075663 4.347440 Methylamine-30water-NPT-pos-1_07848 FINAL SINGLE POINT ENERGY -95.740241156213 Magnitude (Debye) : 1.45013 N 2.170565 -2.006492 4.158085 H 1.609094 -1.421291 3.527038 H 1.742226 -2.120618 5.033448 C 2.229927 -3.371427 3.516111 H 1.372756 -3.613028 2.939082 H 3.103899 -3.460575 2.932591 H 2.330478 -4.083016 4.326178 Methylamine-30water-NPT-pos-1_07849 FINAL SINGLE POINT ENERGY -95.740839046708 Magnitude (Debye) : 1.38557 N 2.170262 -2.010106 4.151361 H 1.623156 -1.413798 3.533283 H 1.766996 -2.115719 5.050587 C 2.236148 -3.375701 3.518236 H 1.378339 -3.632692 2.926565 H 3.091528 -3.450772 2.919404 H 2.329012 -4.093221 4.305638 Methylamine-30water-NPT-pos-1_07850 FINAL SINGLE POINT ENERGY -95.741795081947 Magnitude (Debye) : 1.32068 N 2.170560 -2.014366 4.143723 H 1.636983 -1.406331 3.544068 H 1.782944 -2.109930 5.074158 C 2.241864 -3.379082 3.521336 H 1.376917 -3.650895 2.911208 H 3.091959 -3.440886 2.896899 H 2.327714 -4.108471 4.289684 Methylamine-30water-NPT-pos-1_07851 FINAL SINGLE POINT ENERGY -95.741679942447 Magnitude (Debye) : 1.26548 N 2.171425 -2.019501 4.136074 H 1.647963 -1.397150 3.556562 H 1.793471 -2.102677 5.095485 C 2.246838 -3.381612 3.524679 H 1.372632 -3.665808 2.896425 H 3.102567 -3.431093 2.867950 H 2.327656 -4.129474 4.280240 Methylamine-30water-NPT-pos-1_07852 FINAL SINGLE POINT ENERGY -95.740498055326 Magnitude (Debye) : 1.22807 N 2.172811 -2.025651 4.129215 H 1.654126 -1.384953 3.568200 H 1.801414 -2.093900 5.106891 C 2.251148 -3.383510 3.527521 H 1.369481 -3.675828 2.885402 H 3.117187 -3.421574 2.838160 H 2.329589 -4.154598 4.276547 Methylamine-30water-NPT-pos-1_07853 FINAL SINGLE POINT ENERGY -95.739362368719 Magnitude (Debye) : 1.21085 N 2.174640 -2.032748 4.123582 H 1.655160 -1.370187 3.577831 H 1.808308 -2.084160 5.104293 C 2.254997 -3.385100 3.529322 H 1.370200 -3.679954 2.880327 H 3.129603 -3.412693 2.813307 H 2.333902 -4.180261 4.275831 Methylamine-30water-NPT-pos-1_07854 FINAL SINGLE POINT ENERGY -95.739067044730 Magnitude (Debye) : 1.21012 N 2.176792 -2.040501 4.119190 H 1.652577 -1.355421 3.585843 H 1.814376 -2.074468 5.087865 C 2.258576 -3.386701 3.529792 H 1.375846 -3.677930 2.882075 H 3.135544 -3.404953 2.797612 H 2.340700 -4.202277 4.274801 Methylamine-30water-NPT-pos-1_07855 FINAL SINGLE POINT ENERGY -95.739448626428 Magnitude (Debye) : 1.21918 N 2.179163 -2.048485 4.115705 H 1.648877 -1.344354 3.593218 H 1.818616 -2.066063 5.062052 C 2.262033 -3.388543 3.528864 H 1.385710 -3.670280 2.890151 H 3.133218 -3.398871 2.793115 H 2.349900 -4.217191 4.270913 Methylamine-30water-NPT-pos-1_07856 FINAL SINGLE POINT ENERGY -95.739859442176 Magnitude (Debye) : 1.23238 N 2.181758 -2.056275 4.112591 H 1.646430 -1.340281 3.600457 H 1.818922 -2.060185 5.034971 C 2.265481 -3.390729 3.526661 H 1.397377 -3.658262 2.902736 H 3.123291 -3.394886 2.799555 H 2.361308 -4.223083 4.263021 Methylamine-30water-NPT-pos-1_07857 FINAL SINGLE POINT ENERGY -95.740129548470 Magnitude (Debye) : 1.24686 N 2.184697 -2.063559 4.109326 H 1.646678 -1.344948 3.607025 H 1.812722 -2.057876 5.015990 C 2.268983 -3.393234 3.523491 H 1.407030 -3.643732 2.916951 H 3.108818 -3.393286 2.814335 H 2.374675 -4.219893 4.251566 Methylamine-30water-NPT-pos-1_07858 FINAL SINGLE POINT ENERGY -95.740380006138 Magnitude (Debye) : 1.26147 N 2.188125 -2.070178 4.105748 H 1.649762 -1.358072 3.611353 H 1.798605 -2.059916 5.010776 C 2.272488 -3.395920 3.519787 H 1.410363 -3.628797 2.929523 H 3.095020 -3.394163 2.832627 H 2.389724 -4.209435 4.238506 Methylamine-30water-NPT-pos-1_07859 FINAL SINGLE POINT ENERGY -95.740300706338 Magnitude (Debye) : 1.27555 N 2.192078 -2.076123 4.102277 H 1.654497 -1.377432 3.611170 H 1.777872 -2.066883 5.017410 C 2.275755 -3.398570 3.515973 H 1.404265 -3.615285 2.937925 H 3.088306 -3.397383 2.848162 H 2.406157 -4.195110 4.226980 Methylamine-30water-NPT-pos-1_07860 FINAL SINGLE POINT ENERGY -95.740062584928 Magnitude (Debye) : 1.28953 N 2.196480 -2.081492 4.099709 H 1.658820 -1.399592 3.604107 H 1.754079 -2.079076 5.028237 C 2.278404 -3.400955 3.512257 H 1.388596 -3.604306 2.941473 H 3.093787 -3.402657 2.855362 H 2.423661 -4.181106 4.220541 Methylamine-30water-NPT-pos-1_07861 FINAL SINGLE POINT ENERGY -95.740340809921 Magnitude (Debye) : 1.30605 N 2.201197 -2.086416 4.098779 H 1.660793 -1.421310 3.588601 H 1.731122 -2.096313 5.034900 C 2.280159 -3.402923 3.508498 H 1.366599 -3.596228 2.941453 H 3.112078 -3.409644 2.852103 H 2.441817 -4.170976 4.221840 Methylamine-30water-NPT-pos-1_07862 FINAL SINGLE POINT ENERGY -95.740925314810 Magnitude (Debye) : 1.32915 N 2.206052 -2.090956 4.099845 H 1.659848 -1.441082 3.564910 H 1.711795 -2.117884 5.031652 C 2.281049 -3.404487 3.504317 H 1.343504 -3.590995 2.940205 H 3.138370 -3.417988 2.840581 H 2.459919 -4.166108 4.231200 Methylamine-30water-NPT-pos-1_07863 FINAL SINGLE POINT ENERGY -95.740987861667 Magnitude (Debye) : 1.36152 N 2.210820 -2.095048 4.102792 H 1.657352 -1.459644 3.535529 H 1.697236 -2.142692 5.016358 C 2.281378 -3.405839 3.499383 H 1.324548 -3.588454 2.939998 H 3.165017 -3.427293 2.825370 H 2.476841 -4.165269 4.246158 Methylamine-30water-NPT-pos-1_07864 FINAL SINGLE POINT ENERGY -95.740243711548 Magnitude (Debye) : 1.40292 N 2.215293 -2.098564 4.107095 H 1.655956 -1.478946 3.504512 H 1.686731 -2.169498 4.990556 C 2.281556 -3.407271 3.493586 H 1.313564 -3.588494 2.942351 H 3.184871 -3.437112 2.810928 H 2.491179 -4.165627 4.262460 Methylamine-30water-NPT-pos-1_07865 FINAL SINGLE POINT ENERGY -95.739146122238 Magnitude (Debye) : 1.45146 N 2.219386 -2.101398 4.111968 H 1.658350 -1.500608 3.476138 H 1.677635 -2.197227 4.959163 C 2.281983 -3.409067 3.487043 H 1.312351 -3.591084 2.947786 H 3.193119 -3.446987 2.800294 H 2.501621 -4.164326 4.275689 Methylamine-30water-NPT-pos-1_07866 FINAL SINGLE POINT ENERGY -95.738518688198 Magnitude (Debye) : 1.50526 N 2.223199 -2.103534 4.116563 H 1.666277 -1.524927 3.453710 H 1.665772 -2.225216 4.929310 C 2.283011 -3.411432 3.480035 H 1.320459 -3.596293 2.955810 H 3.187816 -3.456491 2.794737 H 2.507297 -4.159586 4.282552 Methylamine-30water-NPT-pos-1_07867 FINAL SINGLE POINT ENERGY -95.738889314240 Magnitude (Debye) : 1.56174 N 2.226940 -2.105065 4.120254 H 1.680049 -1.550586 3.438824 H 1.647070 -2.253141 4.907383 C 2.284911 -3.414464 3.472963 H 1.335214 -3.604294 2.964984 H 3.169966 -3.465281 2.793689 H 2.507986 -4.151148 4.281523 Methylamine-30water-NPT-pos-1_07868 FINAL SINGLE POINT ENERGY -95.739318130710 Magnitude (Debye) : 1.61629 N 2.230731 -2.106225 4.122907 H 1.698417 -1.574787 3.431024 H 1.620278 -2.280379 4.895210 C 2.287821 -3.418121 3.466299 H 1.352083 -3.615333 2.973149 H 3.143523 -3.473122 2.794664 H 2.504197 -4.140317 4.273056 Methylamine-30water-NPT-pos-1_07869 FINAL SINGLE POINT ENERGY -95.738159808952 Magnitude (Debye) : 1.66255 N 2.234498 -2.107393 4.124924 H 1.718829 -1.593715 3.427906 H 1.588249 -2.305396 4.889166 C 2.291654 -3.422221 3.460529 H 1.365755 -3.629584 2.977979 H 3.115113 -3.479933 2.793317 H 2.497140 -4.129813 4.259526 Methylamine-30water-NPT-pos-1_07870 FINAL SINGLE POINT ENERGY -95.735975733287 Magnitude (Debye) : 1.69430 N 2.238039 -2.109025 4.126950 H 1.738261 -1.603463 3.425995 H 1.556191 -2.326019 4.883263 C 2.296063 -3.426479 3.456032 H 1.372067 -3.646865 2.977885 H 3.092587 -3.485780 2.784351 H 2.488576 -4.123339 4.244779 Methylamine-30water-NPT-pos-1_07871 FINAL SINGLE POINT ENERGY -95.735313199460 Magnitude (Debye) : 1.70811 N 2.241118 -2.111496 4.129490 H 1.754621 -1.601421 3.422551 H 1.529007 -2.340250 4.872576 C 2.300566 -3.430609 3.452891 H 1.369899 -3.666296 2.972827 H 3.081753 -3.490719 2.763957 H 2.480458 -4.124635 4.232980 Methylamine-30water-NPT-pos-1_07872 FINAL SINGLE POINT ENERGY -95.736882262789 Magnitude (Debye) : 1.70565 N 2.243487 -2.114972 4.132659 H 1.767969 -1.587530 3.417355 H 1.509715 -2.346862 4.854745 C 2.304816 -3.434454 3.450779 H 1.361555 -3.686252 2.964357 H 3.083039 -3.494586 2.732731 H 2.474425 -4.135972 4.226794 Methylamine-30water-NPT-pos-1_07873 FINAL SINGLE POINT ENERGY -95.738702304515 Magnitude (Debye) : 1.69307 N 2.244936 -2.119378 4.136156 H 1.780470 -1.564399 3.412866 H 1.498867 -2.345663 4.830175 C 2.308736 -3.438062 3.449101 H 1.351348 -3.704719 2.954873 H 3.091683 -3.497001 2.695969 H 2.471411 -4.156844 4.225904 Methylamine-30water-NPT-pos-1_07874 FINAL SINGLE POINT ENERGY -95.739029110828 Magnitude (Debye) : 1.67740 N 2.245399 -2.124473 4.139422 H 1.795143 -1.536179 3.412583 H 1.494370 -2.337551 4.801835 C 2.312409 -3.441666 3.447306 H 1.343692 -3.719813 2.946712 H 3.101154 -3.497590 2.660906 H 2.471617 -4.183959 4.227182 Methylamine-30water-NPT-pos-1_07875 FINAL SINGLE POINT ENERGY -95.738204348280 Magnitude (Debye) : 1.66309 N 2.245053 -2.129961 4.141845 H 1.814575 -1.507110 3.419188 H 1.491656 -2.324368 4.774749 C 2.315938 -3.445562 3.445057 H 1.341781 -3.730175 2.941572 H 3.106176 -3.496158 2.633834 H 2.474801 -4.212617 4.226396 Methylamine-30water-NPT-pos-1_07876 FINAL SINGLE POINT ENERGY -95.738077259237 Magnitude (Debye) : 1.65066 N 2.244279 -2.135595 4.142955 H 1.840262 -1.480475 3.433528 H 1.484919 -2.308384 4.754601 C 2.319391 -3.450002 3.442241 H 1.347010 -3.735160 2.940249 H 3.103894 -3.492708 2.618731 H 2.480606 -4.238335 4.219996 Methylamine-30water-NPT-pos-1_07877 FINAL SINGLE POINT ENERGY -95.739908413270 Magnitude (Debye) : 1.63724 N 2.243450 -2.141270 4.142613 H 1.872425 -1.458018 3.454386 H 1.470071 -2.291395 4.745101 C 2.322793 -3.455095 3.438921 H 1.358781 -3.734889 2.942554 H 3.093991 -3.487371 2.616875 H 2.488743 -4.257904 4.206094 Methylamine-30water-NPT-pos-1_07878 FINAL SINGLE POINT ENERGY -95.742459477693 Magnitude (Debye) : 1.61790 N 2.242688 -2.147059 4.141143 H 1.910116 -1.439693 3.478721 H 1.447780 -2.274114 4.745658 C 2.326116 -3.460773 3.435311 H 1.374541 -3.730219 2.947310 H 3.078587 -3.480325 2.626721 H 2.499072 -4.269871 4.184751 Methylamine-30water-NPT-pos-1_07879 FINAL SINGLE POINT ENERGY -95.743236596138 Magnitude (Debye) : 1.58744 N 2.241848 -2.153179 4.139233 H 1.951596 -1.423826 3.502327 H 1.423199 -2.256520 4.751877 C 2.329260 -3.466778 3.431761 H 1.390129 -3.722630 2.952510 H 3.062129 -3.471704 2.643873 H 2.511623 -4.274727 4.157927 Methylamine-30water-NPT-pos-1_07880 FINAL SINGLE POINT ENERGY -95.741780714301 Magnitude (Debye) : 1.54232 N 2.240689 -2.159866 4.137655 H 1.995037 -1.408047 3.521034 H 1.402700 -2.238585 4.758246 C 2.332020 -3.472702 3.428702 H 1.400749 -3.713932 2.955760 H 3.050826 -3.461501 2.661587 H 2.526591 -4.274865 4.129227 Methylamine-30water-NPT-pos-1_07881 FINAL SINGLE POINT ENERGY -95.740374505530 Magnitude (Debye) : 1.48222 N 2.239021 -2.167231 4.136971 H 2.039283 -1.391042 3.532263 H 1.390997 -2.220607 4.760374 C 2.334099 -3.478055 3.426456 H 1.402717 -3.705776 2.955068 H 3.050755 -3.449490 2.672757 H 2.544272 -4.274117 4.103222 Methylamine-30water-NPT-pos-1_07882 FINAL SINGLE POINT ENERGY -95.740982438245 Magnitude (Debye) : 1.41108 N 2.236768 -2.175150 4.137373 H 2.084110 -1.374056 3.536051 H 1.389934 -2.203142 4.755946 C 2.335237 -3.482378 3.424975 H 1.395303 -3.699204 2.949688 H 3.064571 -3.435388 2.673462 H 2.564851 -4.276483 4.084125 Methylamine-30water-NPT-pos-1_07883 FINAL SINGLE POINT ENERGY -95.742569625735 Magnitude (Debye) : 1.33684 N 2.234029 -2.183299 4.138689 H 2.129745 -1.360699 3.534628 H 1.398198 -2.186823 4.745003 C 2.335390 -3.485387 3.423777 H 1.381271 -3.694560 2.940402 H 3.089360 -3.419268 2.665281 H 2.587977 -4.284199 4.074071 Methylamine-30water-NPT-pos-1_07884 FINAL SINGLE POINT ENERGY -95.742804159194 Magnitude (Debye) : 1.26890 N 2.231136 -2.191308 4.140502 H 2.176205 -1.355189 3.531034 H 1.411346 -2.172135 4.729976 C 2.334752 -3.487061 3.422237 H 1.365586 -3.691773 2.929030 H 3.118237 -3.401822 2.653691 H 2.612352 -4.296379 4.072123 Methylamine-30water-NPT-pos-1_07885 FINAL SINGLE POINT ENERGY -95.741241814435 Magnitude (Debye) : 1.21474 N 2.228636 -2.198918 4.142304 H 2.223033 -1.360534 3.527828 H 1.422446 -2.159209 4.715217 C 2.333651 -3.487623 3.419917 H 1.353410 -3.690689 2.917614 H 3.143843 -3.384180 2.644626 H 2.635775 -4.309533 4.074943 Methylamine-30water-NPT-pos-1_07886 FINAL SINGLE POINT ENERGY -95.739817053470 Magnitude (Debye) : 1.17781 N 2.227124 -2.206055 4.143682 H 2.269391 -1.377451 3.526369 H 1.424369 -2.147732 4.705235 C 2.332433 -3.487410 3.416667 H 1.348604 -3.691243 2.907770 H 3.160681 -3.367534 2.642270 H 2.655722 -4.319451 4.078499 Methylamine-30water-NPT-pos-1_07887 FINAL SINGLE POINT ENERGY -95.740152951814 Magnitude (Debye) : 1.15740 N 2.226916 -2.212819 4.144539 H 2.314298 -1.403997 3.526512 H 1.413800 -2.137219 4.701732 C 2.331390 -3.486739 3.412565 H 1.352998 -3.693492 2.900328 H 3.165890 -3.352837 2.648413 H 2.670011 -4.322885 4.079486 Methylamine-30water-NPT-pos-1_07888 FINAL SINGLE POINT ENERGY -95.741389916354 Magnitude (Debye) : 1.15051 N 2.227859 -2.219427 4.145195 H 2.356921 -1.435780 3.526642 H 1.393599 -2.127496 4.702030 C 2.330716 -3.485843 3.407851 H 1.366190 -3.697622 2.895202 H 3.159353 -3.340625 2.662440 H 2.677256 -4.318408 4.076036 Methylamine-30water-NPT-pos-1_07889 FINAL SINGLE POINT ENERGY -95.741713097861 Magnitude (Debye) : 1.15400 N 2.229470 -2.226130 4.146226 H 2.396796 -1.467047 3.524275 H 1.370604 -2.118811 4.700868 C 2.330485 -3.484851 3.402902 H 1.385630 -3.703956 2.891386 H 3.143749 -3.330905 2.681416 H 2.677100 -4.306665 4.067944 Methylamine-30water-NPT-pos-1_07890 FINAL SINGLE POINT ENERGY -95.740506754271 Magnitude (Debye) : 1.16545 N 2.231236 -2.233083 4.148133 H 2.433685 -1.492794 3.517472 H 1.351559 -2.111534 4.693377 C 2.330604 -3.483791 3.398179 H 1.407053 -3.712901 2.887110 H 3.124461 -3.323074 2.700272 H 2.670280 -4.290323 4.056663 Methylamine-30water-NPT-pos-1_07891 FINAL SINGLE POINT ENERGY -95.738641459027 Magnitude (Debye) : 1.18281 N 2.232833 -2.240224 4.151093 H 2.467013 -1.510968 3.506486 H 1.340633 -2.105841 4.676732 C 2.330798 -3.482586 3.394135 H 1.425511 -3.724789 2.880277 H 3.108696 -3.316031 2.712656 H 2.658544 -4.273752 4.045063 Methylamine-30water-NPT-pos-1_07892 FINAL SINGLE POINT ENERGY -95.737745880538 Magnitude (Debye) : 1.20442 N 2.234218 -2.247269 4.154892 H 2.495456 -1.522846 3.494160 H 1.338606 -2.101545 4.650541 C 2.330711 -3.481090 3.391012 H 1.437056 -3.739546 2.869265 H 3.102887 -3.308726 2.713203 H 2.644272 -4.262141 4.036718 Methylamine-30water-NPT-pos-1_07893 FINAL SINGLE POINT ENERGY -95.738371368187 Magnitude (Debye) : 1.23008 N 2.235627 -2.253865 4.159043 H 2.517300 -1.531353 3.484559 H 1.342763 -2.098024 4.616690 C 2.330136 -3.479183 3.388662 H 1.440389 -3.756323 2.853795 H 3.109112 -3.301063 2.700614 H 2.629732 -4.259800 4.034482 Methylamine-30water-NPT-pos-1_07894 FINAL SINGLE POINT ENERGY -95.739180538607 Magnitude (Debye) : 1.26167 N 2.237504 -2.259765 4.162986 H 2.531235 -1.539076 3.481129 H 1.347320 -2.094240 4.578811 C 2.329160 -3.476924 3.386598 H 1.437257 -3.773403 2.835245 H 3.123896 -3.294311 2.678703 H 2.616232 -4.268171 4.038844 Methylamine-30water-NPT-pos-1_07895 FINAL SINGLE POINT ENERGY -95.739130912981 Magnitude (Debye) : 1.30193 N 2.240336 -2.264898 4.166283 H 2.536983 -1.547129 3.485499 H 1.345263 -2.089018 4.541012 C 2.328079 -3.474643 3.384289 H 1.431286 -3.788541 2.816123 H 3.140816 -3.290462 2.654094 H 2.603807 -4.285049 4.047386 Methylamine-30water-NPT-pos-1_07896 FINAL SINGLE POINT ENERGY -95.738654922567 Magnitude (Debye) : 1.35170 N 2.244344 -2.269334 4.168773 H 2.535529 -1.554791 3.497038 H 1.332174 -2.081769 4.505955 C 2.327204 -3.472855 3.381379 H 1.426274 -3.799525 2.799120 H 3.153860 -3.291270 2.633153 H 2.591706 -4.305807 4.055940 Methylamine-30water-NPT-pos-1_07897 FINAL SINGLE POINT ENERGY -95.738286326281 Magnitude (Debye) : 1.40828 N 2.249243 -2.273204 4.170627 H 2.529000 -1.559648 3.512994 H 1.309587 -2.073234 4.473813 C 2.326750 -3.472074 3.377718 H 1.424963 -3.804621 2.786329 H 3.159156 -3.297720 2.620292 H 2.579115 -4.325461 4.060398 Methylamine-30water-NPT-pos-1_07898 FINAL SINGLE POINT ENERGY -95.738297444360 Magnitude (Debye) : 1.46656 N 2.254334 -2.276651 4.172213 H 2.520176 -1.558387 3.529381 H 1.284038 -2.065360 4.443301 C 2.326812 -3.472678 3.373324 H 1.428479 -3.802827 2.778830 H 3.155392 -3.309946 2.617493 H 2.565602 -4.340179 4.057950 Methylamine-30water-NPT-pos-1_07899 FINAL SINGLE POINT ENERGY -95.739077887021 Magnitude (Debye) : 1.52152 N 2.258858 -2.279762 4.173843 H 2.511637 -1.548480 3.542683 H 1.263020 -2.060391 4.413373 C 2.327366 -3.474832 3.368354 H 1.436187 -3.793950 2.776530 H 3.143818 -3.327315 2.624259 H 2.551225 -4.347960 4.047560 Methylamine-30water-NPT-pos-1_07900 FINAL SINGLE POINT ENERGY -95.740263267557 Magnitude (Debye) : 1.56946 N 2.262279 -2.282483 4.175587 H 2.504934 -1.530142 3.551636 H 1.251842 -2.060057 4.383971 C 2.328274 -3.478468 3.363089 H 1.445769 -3.778555 2.778155 H 3.128192 -3.348548 2.637632 H 2.536466 -4.348842 4.030034 Methylamine-30water-NPT-pos-1_07901 FINAL SINGLE POINT ENERGY -95.740719550014 Magnitude (Debye) : 1.60737 N 2.264381 -2.284597 4.177242 H 2.500436 -1.506878 3.557607 H 1.252442 -2.065203 4.355961 C 2.329279 -3.483288 3.357903 H 1.453584 -3.757794 2.781435 H 3.114463 -3.371914 2.652487 H 2.522089 -4.344926 4.007929 Methylamine-30water-NPT-pos-1_07902 FINAL SINGLE POINT ENERGY -95.740217013080 Magnitude (Debye) : 1.63246 N 2.265267 -2.285841 4.178457 H 2.497855 -1.483974 3.563275 H 1.263176 -2.075692 4.330858 C 2.330069 -3.488805 3.353164 H 1.455596 -3.733077 2.783619 H 3.109405 -3.395603 2.662775 H 2.508968 -4.340159 3.985247 Methylamine-30water-NPT-pos-1_07903 FINAL SINGLE POINT ENERGY -95.739902554202 Magnitude (Debye) : 1.64254 N 2.265320 -2.286064 4.178894 H 2.496847 -1.466334 3.571001 H 1.278974 -2.090456 4.310550 C 2.330420 -3.494434 3.349031 H 1.448958 -3.705635 2.782422 H 3.117636 -3.418273 2.664183 H 2.497823 -4.339465 3.966606 Methylamine-30water-NPT-pos-1_07904 FINAL SINGLE POINT ENERGY -95.740489144646 Magnitude (Debye) : 1.63715 N 2.265123 -2.285320 4.178318 H 2.497275 -1.457027 3.581905 H 1.292259 -2.107751 4.296959 C 2.330348 -3.499663 3.345299 H 1.433643 -3.676252 2.777008 H 3.138628 -3.439362 2.656729 H 2.488871 -4.346834 3.955667 Methylamine-30water-NPT-pos-1_07905 FINAL SINGLE POINT ENERGY -95.741399760631 Magnitude (Debye) : 1.61860 N 2.265255 -2.283852 4.176647 H 2.499232 -1.456667 3.595584 H 1.295679 -2.125763 4.291586 C 2.330080 -3.504235 3.341522 H 1.412845 -3.645437 2.768291 H 3.166822 -3.458860 2.644546 H 2.481528 -4.363061 3.953427 Methylamine-30water-NPT-pos-1_07906 FINAL SINGLE POINT ENERGY -95.741528229712 Magnitude (Debye) : 1.59173 N 2.265965 -2.282028 4.173966 H 2.502992 -1.463289 3.610128 H 1.286407 -2.143371 4.294969 C 2.329884 -3.508196 3.337301 H 1.391721 -3.613834 2.758280 H 3.194769 -3.476858 2.633170 H 2.474482 -4.385031 3.957800 Methylamine-30water-NPT-pos-1_07907 FINAL SINGLE POINT ENERGY -95.740128497043 Magnitude (Debye) : 1.56213 N 2.267006 -2.280294 4.170527 H 2.508932 -1.472718 3.622432 H 1.268397 -2.160290 4.306417 C 2.329935 -3.511763 3.332455 H 1.375483 -3.582476 2.749045 H 3.216106 -3.493304 2.627132 H 2.466170 -4.407332 3.964920 Methylamine-30water-NPT-pos-1_07908 FINAL SINGLE POINT ENERGY -95.738027583211 Magnitude (Debye) : 1.53420 N 2.267829 -2.279119 4.166674 H 2.517322 -1.479843 3.629054 H 1.249836 -2.176467 4.324236 C 2.330282 -3.515145 3.327006 H 1.367971 -3.552725 2.741968 H 3.226927 -3.507995 2.628973 H 2.455283 -4.424623 3.970912 Methylamine-30water-NPT-pos-1_07909 FINAL SINGLE POINT ENERGY -95.737033016848 Magnitude (Debye) : 1.51027 N 2.267932 -2.278854 4.162695 H 2.527816 -1.481000 3.627724 H 1.238701 -2.191556 4.346255 C 2.330854 -3.518429 3.321121 H 1.370946 -3.526040 2.737399 H 3.226144 -3.520645 2.639085 H 2.441009 -4.433185 3.973006 Methylamine-30water-NPT-pos-1_07910 FINAL SINGLE POINT ENERGY -95.737644297523 Magnitude (Debye) : 1.49050 N 2.267100 -2.279572 4.158690 H 2.538919 -1.476171 3.618698 H 1.239976 -2.204866 4.370362 C 2.331478 -3.521554 3.315073 H 1.383863 -3.503729 2.734562 H 3.215582 -3.530969 2.655769 H 2.423049 -4.431510 3.969971 Methylamine-30water-NPT-pos-1_07911 FINAL SINGLE POINT ENERGY -95.738438114290 Magnitude (Debye) : 1.47324 N 2.265474 -2.281070 4.154557 H 2.548081 -1.468853 3.604635 H 1.254727 -2.215562 4.394957 C 2.331886 -3.524330 3.309242 H 1.403912 -3.486739 2.731590 H 3.200010 -3.538763 2.675372 H 2.401541 -4.420421 3.962205 Methylamine-30water-NPT-pos-1_07912 FINAL SINGLE POINT ENERGY -95.738019557383 Magnitude (Debye) : 1.45543 N 2.263508 -2.283036 4.150088 H 2.552532 -1.463773 3.589131 H 1.280014 -2.222855 4.419381 C 2.331754 -3.526470 3.304075 H 1.426435 -3.475519 2.725699 H 3.186610 -3.543996 2.692843 H 2.376945 -4.402996 3.951703 Methylamine-30water-NPT-pos-1_07913 FINAL SINGLE POINT ENERGY -95.737006589168 Magnitude (Debye) : 1.43332 N 2.261879 -2.285214 4.145053 H 2.550169 -1.464589 3.575218 H 1.309400 -2.226144 4.444265 C 2.330809 -3.527623 3.299965 H 1.446047 -3.469991 2.713730 H 3.182861 -3.546849 2.703346 H 2.349911 -4.384159 3.941778 Methylamine-30water-NPT-pos-1_07914 FINAL SINGLE POINT ENERGY -95.737480392158 Magnitude (Debye) : 1.40396 N 2.261312 -2.287490 4.139260 H 2.540041 -1.472650 3.564481 H 1.334817 -2.225132 4.471402 C 2.328987 -3.527441 3.297008 H 1.458610 -3.469693 2.693227 H 3.192749 -3.547679 2.704852 H 2.321134 -4.369505 3.936170 Methylamine-30water-NPT-pos-1_07915 FINAL SINGLE POINT ENERGY -95.740009723793 Magnitude (Debye) : 1.36749 N 2.262272 -2.289903 4.132635 H 2.522441 -1.486588 3.556656 H 1.350498 -2.219993 4.502595 C 2.326479 -3.525712 3.294899 H 1.463195 -3.474026 2.663739 H 3.214176 -3.546949 2.699627 H 2.291254 -4.363150 3.937408 Methylamine-30water-NPT-pos-1_07916 FINAL SINGLE POINT ENERGY -95.742403010136 Magnitude (Debye) : 1.32848 N 2.264697 -2.292616 4.125344 H 2.498719 -1.502453 3.549581 H 1.356807 -2.211580 4.537780 C 2.323557 -3.522500 3.293111 H 1.462442 -3.482382 2.627399 H 3.240513 -3.545188 2.692835 H 2.260954 -4.365667 3.945235 Methylamine-30water-NPT-pos-1_07917 FINAL SINGLE POINT ENERGY -95.742592741294 Magnitude (Debye) : 1.29391 N 2.268062 -2.295842 4.117807 H 2.470743 -1.514723 3.539801 H 1.359707 -2.201432 4.574348 C 2.320375 -3.518175 3.291182 H 1.460964 -3.494059 2.588191 H 3.264356 -3.542959 2.689816 H 2.231144 -4.373898 3.956526 Methylamine-30water-NPT-pos-1_07918 FINAL SINGLE POINT ENERGY -95.741362822093 Magnitude (Debye) : 1.26930 N 2.271743 -2.299679 4.110490 H 2.440020 -1.518728 3.524246 H 1.366501 -2.191440 4.608457 C 2.316928 -3.513276 3.288829 H 1.463235 -3.508109 2.550550 H 3.280142 -3.540811 2.694342 H 2.202977 -4.382848 3.966847 Methylamine-30water-NPT-pos-1_07919 FINAL SINGLE POINT ENERGY -95.740740334571 Magnitude (Debye) : 1.25669 N 2.275309 -2.303930 4.103638 H 2.407040 -1.513588 3.502429 H 1.382307 -2.183394 4.636800 C 2.313113 -3.508341 3.285920 H 1.472245 -3.523325 2.518196 H 3.285093 -3.539253 2.708102 H 2.177626 -4.387892 3.972249 Methylamine-30water-NPT-pos-1_07920 FINAL SINGLE POINT ENERGY -95.741364739340 Magnitude (Debye) : 1.25508 N 2.278592 -2.308070 4.097158 H 2.371579 -1.502952 3.477139 H 1.408804 -2.178671 4.657675 C 2.308781 -3.503806 3.282440 H 1.489036 -3.538331 2.493488 H 3.279383 -3.538783 2.730738 H 2.156016 -4.386070 3.970294 Methylamine-30water-NPT-pos-1_07921 FINAL SINGLE POINT ENERGY -95.742281440637 Magnitude (Debye) : 1.26213 N 2.281641 -2.311441 4.090727 H 2.333598 -1.492654 3.452856 H 1.444240 -2.178066 4.671520 C 2.303766 -3.499966 3.278491 H 1.512686 -3.551737 2.477110 H 3.266168 -3.539941 2.760028 H 2.138621 -4.376568 3.960419 Methylamine-30water-NPT-pos-1_07922 FINAL SINGLE POINT ENERGY -95.742139808918 Magnitude (Debye) : 1.27552 N 2.284669 -2.313479 4.083937 H 2.293729 -1.487819 3.433642 H 1.483895 -2.181732 4.681129 C 2.297914 -3.496972 3.274300 H 1.540474 -3.562287 2.467885 H 3.251360 -3.543366 2.792241 H 2.125333 -4.360823 3.943994 Methylamine-30water-NPT-pos-1_07923 FINAL SINGLE POINT ENERGY -95.740709422543 Magnitude (Debye) : 1.29268 N 2.287991 -2.313840 4.076407 H 2.253128 -1.491245 3.421900 H 1.521229 -2.189294 4.691294 C 2.291155 -3.494808 3.270173 H 1.568229 -3.568989 2.462763 H 3.242428 -3.549771 2.822978 H 2.115375 -4.342423 3.924218 Methylamine-30water-NPT-pos-1_07924 FINAL SINGLE POINT ENERGY -95.739490154379 Magnitude (Debye) : 1.31045 N 2.291878 -2.312411 4.067899 H 2.213020 -1.502879 3.417918 H 1.550412 -2.200271 4.707049 C 2.283653 -3.493302 3.266360 H 1.591124 -3.571180 2.457285 H 3.245420 -3.559794 2.848724 H 2.107343 -4.326564 3.905643 Methylamine-30water-NPT-pos-1_07925 FINAL SINGLE POINT ENERGY -95.739650565605 Magnitude (Debye) : 1.32671 N 2.296345 -2.309282 4.058516 H 2.174207 -1.519802 3.419811 H 1.569679 -2.214638 4.730651 C 2.275935 -3.492224 3.262921 H 1.605117 -3.568505 2.446984 H 3.261393 -3.573715 2.868287 H 2.099522 -4.318581 3.892930 Methylamine-30water-NPT-pos-1_07926 FINAL SINGLE POINT ENERGY -95.740272531747 Magnitude (Debye) : 1.34148 N 2.301104 -2.304730 4.048779 H 2.136655 -1.536704 3.423827 H 1.582421 -2.232823 4.759767 C 2.268754 -3.491473 3.259714 H 1.608645 -3.560817 2.429564 H 3.285560 -3.591243 2.882722 H 2.090465 -4.321509 3.888863 Methylamine-30water-NPT-pos-1_07927 FINAL SINGLE POINT ENERGY -95.740031587867 Magnitude (Debye) : 1.35512 N 2.305746 -2.299163 4.039436 H 2.099418 -1.547452 3.425536 H 1.594619 -2.255026 4.788965 C 2.262745 -3.491216 3.256510 H 1.603375 -3.548129 2.406369 H 3.310116 -3.611574 2.893920 H 2.079478 -4.334162 3.892846 Methylamine-30water-NPT-pos-1_07928 FINAL SINGLE POINT ENERGY -95.739021318719 Magnitude (Debye) : 1.36649 N 2.309926 -2.292948 4.031083 H 2.061267 -1.548032 3.422120 H 1.611529 -2.280688 4.812668 C 2.258222 -3.491810 3.253097 H 1.593249 -3.530716 2.381748 H 3.327707 -3.633635 2.903378 H 2.066613 -4.351650 3.901359 Methylamine-30water-NPT-pos-1_07929 FINAL SINGLE POINT ENERGY -95.738126398743 Magnitude (Debye) : 1.37403 N 2.313403 -2.286222 4.023897 H 2.021904 -1.539064 3.414371 H 1.636005 -2.308524 4.827159 C 2.255202 -3.493597 3.249328 H 1.582676 -3.509249 2.360930 H 3.333363 -3.656348 2.911784 H 2.052259 -4.367826 3.909885 Methylamine-30water-NPT-pos-1_07930 FINAL SINGLE POINT ENERGY -95.737965980978 Magnitude (Debye) : 1.37848 N 2.316031 -2.278897 4.017627 H 1.982560 -1.525251 3.406225 H 1.668218 -2.336878 4.831433 C 2.253515 -3.496738 3.245139 H 1.575164 -3.484783 2.348153 H 3.325123 -3.678841 2.919047 H 2.036759 -4.377536 3.914646 Methylamine-30water-NPT-pos-1_07931 FINAL SINGLE POINT ENERGY -95.738572894127 Magnitude (Debye) : 1.38433 N 2.317800 -2.270841 4.011781 H 1.945365 -1.512421 3.402356 H 1.705911 -2.364162 4.827500 C 2.252869 -3.501170 3.240572 H 1.572694 -3.458639 2.345691 H 3.304211 -3.700624 2.924412 H 2.020193 -4.377735 3.913438 Methylamine-30water-NPT-pos-1_07932 FINAL SINGLE POINT ENERGY -95.739273772810 Magnitude (Debye) : 1.39810 N 2.318883 -2.262023 4.005796 H 1.912278 -1.505022 3.406156 H 1.745011 -2.389260 4.820219 C 2.252881 -3.506615 3.235784 H 1.575552 -3.432201 2.353533 H 3.275071 -3.721762 2.926530 H 2.002293 -4.367798 3.905880 Methylamine-30water-NPT-pos-1_07933 FINAL SINGLE POINT ENERGY -95.739311814799 Magnitude (Debye) : 1.42387 N 2.319602 -2.252558 3.999176 H 1.884294 -1.505005 3.418841 H 1.780895 -2.411746 4.816041 C 2.253095 -3.512594 3.231031 H 1.582332 -3.406681 2.369348 H 3.244961 -3.742961 2.923573 H 1.982383 -4.349480 3.893404 Methylamine-30water-NPT-pos-1_07934 FINAL SINGLE POINT ENERGY -95.738666525069 Magnitude (Debye) : 1.46003 N 2.320303 -2.242733 3.991695 H 1.860945 -1.511513 3.439242 H 1.810475 -2.431569 4.820083 C 2.253096 -3.518467 3.226610 H 1.590112 -3.382874 2.388730 H 3.222193 -3.765379 2.913673 H 1.959388 -4.326621 3.879072 Methylamine-30water-NPT-pos-1_07935 FINAL SINGLE POINT ENERGY -95.737691558617 Magnitude (Debye) : 1.50020 N 2.321246 -2.233050 3.983593 H 1.840013 -1.520989 3.463998 H 1.833889 -2.448251 4.832973 C 2.252741 -3.523562 3.222752 H 1.595096 -3.361025 2.406029 H 3.212519 -3.789901 2.895929 H 1.932017 -4.304320 3.866938 Methylamine-30water-NPT-pos-1_07936 FINAL SINGLE POINT ENERGY -95.736742955122 Magnitude (Debye) : 1.53625 N 2.322613 -2.224176 3.975518 H 1.817798 -1.528103 3.488426 H 1.854001 -2.460465 4.850634 C 2.252281 -3.527361 3.219505 H 1.593965 -3.341010 2.416082 H 3.215711 -3.816188 2.871477 H 1.899319 -4.287222 3.860629 Methylamine-30water-NPT-pos-1_07937 FINAL SINGLE POINT ENERGY -95.736268214661 Magnitude (Debye) : 1.56150 N 2.324530 -2.216723 3.968168 H 1.790680 -1.528245 3.508497 H 1.874281 -2.466553 4.867181 C 2.252132 -3.529655 3.216703 H 1.585568 -3.322875 2.416369 H 3.225907 -3.842465 2.843504 H 1.861565 -4.277370 3.861472 Methylamine-30water-NPT-pos-1_07938 FINAL SINGLE POINT ENERGY -95.735961043276 Magnitude (Debye) : 1.57323 N 2.326996 -2.210949 3.961920 H 1.757752 -1.520774 3.523046 H 1.897139 -2.465356 4.877894 C 2.252467 -3.530523 3.214062 H 1.571698 -3.307311 2.408044 H 3.235291 -3.866308 2.816066 H 1.820850 -4.273257 3.867596 Methylamine-30water-NPT-pos-1_07939 FINAL SINGLE POINT ENERGY -95.734982008248 Magnitude (Debye) : 1.57354 N 2.329827 -2.206671 3.956721 H 1.722041 -1.509746 3.533971 H 1.923394 -2.456698 4.880692 C 2.253060 -3.530180 3.211297 H 1.556190 -3.295537 2.394888 H 3.237444 -3.885567 2.792821 H 1.780693 -4.271061 3.874976 Methylamine-30water-NPT-pos-1_07940 FINAL SINGLE POINT ENERGY -95.733578604359 Magnitude (Debye) : 1.56770 N 2.332775 -2.203465 3.952223 H 1.688790 -1.501144 3.544226 H 1.952417 -2.441526 4.876535 C 2.253428 -3.528838 3.208204 H 1.543195 -3.288728 2.381278 H 3.228827 -3.898904 2.776338 H 1.744910 -4.266789 3.879402 Methylamine-30water-NPT-pos-1_07941 FINAL SINGLE POINT ENERGY -95.732944747745 Magnitude (Debye) : 1.56219 N 2.335693 -2.200905 3.947951 H 1.662853 -1.499785 3.555944 H 1.982523 -2.421786 4.869261 C 2.253016 -3.526629 3.204708 H 1.535852 -3.287511 2.370648 H 3.209082 -3.906010 2.767831 H 1.716591 -4.257729 3.877901 Methylamine-30water-NPT-pos-1_07942 FINAL SINGLE POINT ENERGY -95.733764472694 Magnitude (Debye) : 1.56248 N 2.338597 -2.198694 3.943421 H 1.647077 -1.507864 3.569727 H 2.011619 -2.400013 4.864576 C 2.251297 -3.523581 3.200882 H 1.535683 -3.291722 2.364776 H 3.180990 -3.907717 2.767054 H 1.697524 -4.242960 3.869291 Methylamine-30water-NPT-pos-1_07943 FINAL SINGLE POINT ENERGY -95.735467377959 Magnitude (Debye) : 1.57079 N 2.341623 -2.196726 3.938294 H 1.641634 -1.524685 3.584651 H 2.038167 -2.378585 4.867660 C 2.247812 -3.519593 3.196932 H 1.542414 -3.300367 2.363558 H 3.150233 -3.906026 2.772282 H 1.687923 -4.223395 3.854287 Methylamine-30water-NPT-pos-1_07944 FINAL SINGLE POINT ENERGY -95.736651889515 Magnitude (Debye) : 1.58473 N 2.344974 -2.195121 3.932577 H 1.643787 -1.546801 3.598504 H 2.062078 -2.359027 4.880058 C 2.242251 -3.514450 3.193159 H 1.554037 -3.311707 2.364999 H 3.124474 -3.903845 2.780686 H 1.686297 -4.201683 3.835440 Methylamine-30water-NPT-pos-1_07945 FINAL SINGLE POINT ENERGY -95.736617927483 Magnitude (Debye) : 1.59794 N 2.348898 -2.194178 3.926673 H 1.648225 -1.568615 3.608274 H 2.084690 -2.341899 4.898460 C 2.234606 -3.507896 3.189852 H 1.567157 -3.323494 2.365482 H 3.110889 -3.904005 2.789466 H 1.689550 -4.181953 3.816881 Methylamine-30water-NPT-pos-1_07946 FINAL SINGLE POINT ENERGY -95.736609110220 Magnitude (Debye) : 1.60304 N 2.353638 -2.194221 3.921169 H 1.648830 -1.584151 3.611176 H 2.107756 -2.327262 4.916698 C 2.225349 -3.499781 3.187137 H 1.577887 -3.333408 2.360663 H 3.112540 -3.907672 2.797477 H 1.693645 -4.168993 3.803450 Methylamine-30water-NPT-pos-1_07947 FINAL SINGLE POINT ENERGY -95.738114146415 Magnitude (Debye) : 1.59527 N 2.359264 -2.195350 3.916504 H 1.642203 -1.590102 3.606199 H 2.132428 -2.315145 4.928827 C 2.215321 -3.490224 3.184924 H 1.583353 -3.339663 2.347261 H 3.126533 -3.913477 2.805848 H 1.695132 -4.166465 3.798871 Methylamine-30water-NPT-pos-1_07948 FINAL SINGLE POINT ENERGY -95.740327132235 Magnitude (Debye) : 1.57397 N 2.365523 -2.197299 3.912766 H 1.630265 -1.587767 3.595019 H 2.158873 -2.305713 4.931169 C 2.205308 -3.479662 3.183002 H 1.583095 -3.341465 2.325032 H 3.145974 -3.918390 2.816821 H 1.692851 -4.174765 3.803682 Methylamine-30water-NPT-pos-1_07949 FINAL SINGLE POINT ENERGY -95.741209953735 Magnitude (Debye) : 1.54123 N 2.371942 -2.199556 3.909699 H 1.618840 -1.581561 3.581154 H 2.186362 -2.299261 4.923156 C 2.195721 -3.468776 3.181173 H 1.579172 -3.338976 2.297311 H 3.163477 -3.919340 2.832177 H 1.688206 -4.190430 3.814808 Methylamine-30water-NPT-pos-1_07950 FINAL SINGLE POINT ENERGY -95.740271602475 Magnitude (Debye) : 1.50053 N 2.378082 -2.201596 3.906840 H 1.614030 -1.575955 3.568308 H 2.213560 -2.296170 4.907534 C 2.186641 -3.458313 3.179299 H 1.574874 -3.332893 2.269516 H 3.173470 -3.914287 2.852480 H 1.683749 -4.207848 3.827309 Methylamine-30water-NPT-pos-1_07951 FINAL SINGLE POINT ENERGY -95.738823484351 Magnitude (Debye) : 1.45671 N 2.383695 -2.203030 3.903637 H 1.619761 -1.573600 3.559236 H 2.238871 -2.296849 4.889912 C 2.178012 -3.448912 3.177319 H 1.573195 -3.324023 2.246965 H 3.173045 -3.902603 2.877046 H 1.681581 -4.221570 3.836543 Methylamine-30water-NPT-pos-1_07952 FINAL SINGLE POINT ENERGY -95.738374839251 Magnitude (Debye) : 1.41608 N 2.388738 -2.203646 3.899601 H 1.636944 -1.574771 3.555295 H 2.260868 -2.301619 4.877032 C 2.169748 -3.440999 3.175246 H 1.575944 -3.313054 2.233350 H 3.162146 -3.885103 2.904156 H 1.682589 -4.227696 3.839378 Methylamine-30water-NPT-pos-1_07953 FINAL SINGLE POINT ENERGY -95.739013802140 Magnitude (Debye) : 1.38528 N 2.393348 -2.203421 3.894531 H 1.663351 -1.577335 3.556304 H 2.278738 -2.310486 4.873498 C 2.161755 -3.434744 3.173166 H 1.583456 -3.300473 2.230048 H 3.143577 -3.863993 2.931309 H 1.686338 -4.224377 3.834545 Methylamine-30water-NPT-pos-1_07954 FINAL SINGLE POINT ENERGY -95.739120138386 Magnitude (Debye) : 1.36882 N 2.397812 -2.202537 3.888712 H 1.693892 -1.576936 3.560617 H 2.292462 -2.322873 4.878865 C 2.153923 -3.430065 3.171232 H 1.594604 -3.286523 2.235923 H 3.122755 -3.842652 2.955545 H 1.691173 -4.211930 3.822659 Methylamine-30water-NPT-pos-1_07955 FINAL SINGLE POINT ENERGY -95.737681754878 Magnitude (Debye) : 1.36631 N 2.402502 -2.201329 3.882841 H 1.721931 -1.567979 3.565695 H 2.302555 -2.337534 4.888048 C 2.146183 -3.426653 3.169625 H 1.606982 -3.271168 2.247419 H 3.106569 -3.825019 2.973935 H 1.694373 -4.192847 3.806158 Methylamine-30water-NPT-pos-1_07956 FINAL SINGLE POINT ENERGY -95.735991758196 Magnitude (Debye) : 1.37204 N 2.407695 -2.200093 3.877666 H 1.742419 -1.546319 3.569551 H 2.309624 -2.352808 4.894599 C 2.138653 -3.424063 3.168476 H 1.617387 -3.254101 2.259164 H 3.100722 -3.814396 2.984295 H 1.692444 -4.171553 3.789038 Methylamine-30water-NPT-pos-1_07957 FINAL SINGLE POINT ENERGY -95.735604842477 Magnitude (Debye) : 1.37855 N 2.413357 -2.198841 3.873644 H 1.755204 -1.512588 3.572274 H 2.314116 -2.367003 4.893759 C 2.131759 -3.421846 3.167772 H 1.622786 -3.234933 2.265539 H 3.106517 -3.812151 2.985806 H 1.681814 -4.153403 3.775940 Methylamine-30water-NPT-pos-1_07958 FINAL SINGLE POINT ENERGY -95.736475833487 Magnitude (Debye) : 1.38067 N 2.419160 -2.197265 3.870833 H 1.764758 -1.472522 3.575832 H 2.316278 -2.378735 4.883872 C 2.126106 -3.419706 3.167309 H 1.621624 -3.213637 2.263117 H 3.119901 -3.817432 2.979118 H 1.660143 -4.142482 3.770268 Methylamine-30water-NPT-pos-1_07959 FINAL SINGLE POINT ENERGY -95.737513531664 Magnitude (Debye) : 1.37635 N 2.424731 -2.194956 3.869003 H 1.776665 -1.433743 3.582395 H 2.316198 -2.387199 4.866680 C 2.122118 -3.417597 3.166769 H 1.614622 -3.191017 2.252476 H 3.133801 -3.828068 2.965904 H 1.627768 -4.139223 3.772192 Methylamine-30water-NPT-pos-1_07960 FINAL SINGLE POINT ENERGY -95.737697051080 Magnitude (Debye) : 1.36586 N 2.429848 -2.191613 3.867768 H 1.794783 -1.402511 3.593053 H 2.313835 -2.392318 4.846931 C 2.119807 -3.415685 3.165839 H 1.604314 -3.168714 2.237678 H 3.141302 -3.841699 2.948273 H 1.587990 -4.140120 3.778474 Methylamine-30water-NPT-pos-1_07961 FINAL SINGLE POINT ENERGY -95.737280319706 Magnitude (Debye) : 1.35154 N 2.434491 -2.187144 3.866699 H 1.820309 -1.382180 3.607469 H 2.309052 -2.394663 4.831028 C 2.118835 -3.414174 3.164277 H 1.593772 -3.148669 2.223994 H 3.137611 -3.856425 2.928317 H 1.545784 -4.139909 3.784368 Methylamine-30water-NPT-pos-1_07962 FINAL SINGLE POINT ENERGY -95.737358184127 Magnitude (Debye) : 1.33801 N 2.438823 -2.181706 3.865511 H 1.851787 -1.372694 3.623980 H 2.301798 -2.395003 4.824370 C 2.118682 -3.413159 3.161926 H 1.585502 -3.132500 2.215779 H 3.120741 -3.871079 2.907820 H 1.506100 -4.133967 3.785696 Methylamine-30water-NPT-pos-1_07963 FINAL SINGLE POINT ENERGY -95.738080359976 Magnitude (Debye) : 1.33169 N 2.443140 -2.175750 3.864251 H 1.885368 -1.370428 3.639846 H 2.292445 -2.393626 4.828371 C 2.118774 -3.412568 3.158733 H 1.580914 -3.121107 2.215413 H 3.091623 -3.885370 2.888069 H 1.472770 -4.119501 3.779895 Methylamine-30water-NPT-pos-1_07964 FINAL SINGLE POINT ENERGY -95.738601065078 Magnitude (Debye) : 1.33866 N 2.447815 -2.169982 3.863326 H 1.915545 -1.368763 3.651719 H 2.281948 -2.390051 4.839704 C 2.118544 -3.412165 3.154765 H 1.580161 -3.114494 2.222989 H 3.053969 -3.900015 2.869692 H 1.447995 -4.095803 3.766268 Methylamine-30water-NPT-pos-1_07965 FINAL SINGLE POINT ENERGY -95.738708727950 Magnitude (Debye) : 1.36117 N 2.453175 -2.165145 3.863282 H 1.937112 -1.360710 3.656576 H 2.271578 -2.383405 4.852539 C 2.117496 -3.411566 3.150205 H 1.582168 -3.111721 2.236336 H 3.013744 -3.916734 2.852597 H 1.432068 -4.064183 3.745993 Methylamine-30water-NPT-pos-1_07966 FINAL SINGLE POINT ENERGY -95.738621833573 Magnitude (Debye) : 1.39576 N 2.459327 -2.161629 3.864501 H 1.948099 -1.343578 3.652959 H 2.262427 -2.373027 4.861508 C 2.115331 -3.410292 3.145310 H 1.584804 -3.110954 2.251288 H 2.977701 -3.937765 2.836192 H 1.423145 -4.027842 3.722087 Methylamine-30water-NPT-pos-1_07967 FINAL SINGLE POINT ENERGY -95.737992505218 Magnitude (Debye) : 1.43512 N 2.466087 -2.159272 3.867035 H 1.950999 -1.321426 3.641519 H 2.255049 -2.358844 4.863506 C 2.112116 -3.407865 3.140294 H 1.585393 -3.109759 2.262479 H 2.950851 -3.964608 2.820083 H 1.417242 -3.991558 3.699187 Methylamine-30water-NPT-pos-1_07968 FINAL SINGLE POINT ENERGY -95.737079956970 Magnitude (Debye) : 1.47142 N 2.473129 -2.157568 3.870618 H 1.950729 -1.302064 3.624309 H 2.249326 -2.341479 4.858320 C 2.108337 -3.403964 3.135204 H 1.581719 -3.105777 2.265016 H 2.934211 -3.996561 2.804888 H 1.409063 -3.960700 3.682626 Methylamine-30water-NPT-pos-1_07969 FINAL SINGLE POINT ENERGY -95.736918887272 Magnitude (Debye) : 1.49870 N 2.480184 -2.156006 3.874762 H 1.951902 -1.292484 3.603688 H 2.244462 -2.322184 4.848570 C 2.104619 -3.398547 3.129900 H 1.573240 -3.097643 2.256690 H 2.924872 -4.030424 2.792346 H 1.394320 -3.939228 3.676417 Methylamine-30water-NPT-pos-1_07970 FINAL SINGLE POINT ENERGY -95.737628616805 Magnitude (Debye) : 1.51420 N 2.487113 -2.154266 3.878866 H 1.957456 -1.296471 3.581600 H 2.239125 -2.302570 4.838933 C 2.101267 -3.391871 3.124199 H 1.561625 -3.085505 2.239165 H 2.918171 -4.061714 2.784566 H 1.372533 -3.927647 3.681015 Methylamine-30water-NPT-pos-1_07971 FINAL SINGLE POINT ENERGY -95.738266473479 Magnitude (Debye) : 1.51883 N 2.493903 -2.152270 3.882363 H 1.968341 -1.314074 3.559212 H 2.231825 -2.284186 4.834317 C 2.098101 -3.384381 3.118025 H 1.550018 -3.070729 2.217052 H 2.909891 -4.086239 2.783175 H 1.347503 -3.922952 3.693064 Methylamine-30water-NPT-pos-1_07972 FINAL SINGLE POINT ENERGY -95.738218543580 Magnitude (Debye) : 1.51725 N 2.500620 -2.150200 3.884935 H 1.983495 -1.341709 3.536651 H 2.221593 -2.268059 4.837219 C 2.094665 -3.376536 3.111456 H 1.541699 -3.055098 2.195743 H 2.897418 -4.101099 2.788879 H 1.324874 -3.920651 3.707404 Methylamine-30water-NPT-pos-1_07973 FINAL SINGLE POINT ENERGY -95.737506846162 Magnitude (Debye) : 1.51685 N 2.507379 -2.148474 3.886654 H 2.000028 -1.372675 3.512854 H 2.208533 -2.254502 4.846060 C 2.090500 -3.368668 3.104683 H 1.539057 -3.040143 2.179614 H 2.880093 -4.105142 2.801374 H 1.309438 -3.916725 3.719235 Methylamine-30water-NPT-pos-1_07974 FINAL SINGLE POINT ENERGY -95.736779139872 Magnitude (Debye) : 1.52526 N 2.514287 -2.147603 3.887902 H 2.014136 -1.398850 3.485941 H 2.193726 -2.243282 4.856093 C 2.085275 -3.360939 3.097985 H 1.543146 -3.026803 2.171131 H 2.859243 -4.099147 2.819421 H 1.303844 -3.908531 3.725239 Methylamine-30water-NPT-pos-1_07975 FINAL SINGLE POINT ENERGY -95.736770718076 Magnitude (Debye) : 1.54702 N 2.521352 -2.147930 3.889093 H 2.023253 -1.414167 3.454704 H 2.178549 -2.233938 4.861976 C 2.078818 -3.353327 3.091711 H 1.553621 -3.015296 2.170535 H 2.838057 -4.085830 2.841006 H 1.308308 -3.894980 3.723911 Methylamine-30water-NPT-pos-1_07976 FINAL SINGLE POINT ENERGY -95.736892987796 Magnitude (Debye) : 1.58126 N 2.528372 -2.149387 3.890370 H 2.028224 -1.417831 3.420599 H 2.164013 -2.225984 4.859926 C 2.071138 -3.345657 3.086233 H 1.568835 -3.005090 2.175788 H 2.821083 -4.069432 2.863642 H 1.320666 -3.876538 3.715650 Methylamine-30water-NPT-pos-1_07977 FINAL SINGLE POINT ENERGY -95.735930129583 Magnitude (Debye) : 1.62144 N 2.534985 -2.151539 3.891525 H 2.032965 -1.413748 3.387900 H 2.150375 -2.219029 4.848752 C 2.062493 -3.337676 3.081886 H 1.586133 -2.994958 2.182799 H 2.812930 -4.054476 2.884921 H 1.336491 -3.855231 3.702814 Methylamine-30water-NPT-pos-1_07978 FINAL SINGLE POINT ENERGY -95.734025701917 Magnitude (Debye) : 1.65774 N 2.540855 -2.153856 3.892137 H 2.042039 -1.407067 3.361675 H 2.137038 -2.212811 4.830031 C 2.053488 -3.329209 3.078868 H 1.602496 -2.983293 2.186299 H 2.816190 -4.043804 2.903139 H 1.349551 -3.834503 3.689510 Methylamine-30water-NPT-pos-1_07979 FINAL SINGLE POINT ENERGY -95.732769479831 Magnitude (Debye) : 1.68111 N 2.545802 -2.155914 3.891749 H 2.058710 -1.401520 3.345709 H 2.122642 -2.207194 4.807642 C 2.045005 -3.320260 3.077158 H 1.615578 -2.968822 2.181754 H 2.829813 -4.037192 2.917583 H 1.353235 -3.818386 3.680503 Methylamine-30water-NPT-pos-1_07980 FINAL SINGLE POINT ENERGY -95.733470544222 Magnitude (Debye) : 1.68668 N 2.549807 -2.157482 3.890010 H 2.084254 -1.398464 3.341507 H 2.105492 -2.202093 4.786464 C 2.037866 -3.311031 3.076537 H 1.624685 -2.951494 2.167709 H 2.849451 -4.031913 2.928278 H 1.343291 -3.809629 3.678821 Methylamine-30water-NPT-pos-1_07981 FINAL SINGLE POINT ENERGY -95.735316206036 Magnitude (Debye) : 1.67444 N 2.552953 -2.158539 3.886836 H 2.117957 -1.396725 3.348007 H 2.084438 -2.197371 4.770302 C 2.032451 -3.301868 3.076732 H 1.630862 -2.932815 2.146742 H 2.869411 -4.024607 2.935557 H 1.320308 -3.807878 3.683554 Methylamine-30water-NPT-pos-1_07982 FINAL SINGLE POINT ENERGY -95.736267339974 Magnitude (Debye) : 1.64804 N 2.555333 -2.159274 3.882531 H 2.157403 -1.392680 3.361707 H 2.059840 -2.192761 4.760012 C 2.028638 -3.293168 3.077517 H 1.636006 -2.915227 2.124075 H 2.884592 -4.012849 2.939780 H 1.289363 -3.809867 3.690276 Methylamine-30water-NPT-pos-1_07983 FINAL SINGLE POINT ENERGY -95.735858423380 Magnitude (Debye) : 1.61338 N 2.557004 -2.160026 3.877744 H 2.199279 -1.381027 3.377481 H 2.033767 -2.187874 4.753389 C 2.026032 -3.285247 3.078700 H 1.641830 -2.901098 2.105185 H 2.891601 -3.995811 2.941233 H 1.257216 -3.811402 3.693667 Methylamine-30water-NPT-pos-1_07984 FINAL SINGLE POINT ENERGY -95.735654305103 Magnitude (Debye) : 1.57727 N 2.557942 -2.161096 3.873213 H 2.240913 -1.357273 3.390623 H 2.009155 -2.182258 4.746837 C 2.024175 -3.278255 3.080095 H 1.649298 -2.892018 2.094080 H 2.889228 -3.974371 2.940098 H 1.229775 -3.809078 3.689695 Methylamine-30water-NPT-pos-1_07985 FINAL SINGLE POINT ENERGY -95.736645440289 Magnitude (Debye) : 1.54580 N 2.558027 -2.162467 3.869449 H 2.281746 -1.321461 3.399323 H 1.988619 -2.175440 4.737293 C 2.022641 -3.272152 3.081507 H 1.658497 -2.888517 2.092534 H 2.878559 -3.950992 2.936432 H 1.210926 -3.800977 3.676428 Methylamine-30water-NPT-pos-1_07986 FINAL SINGLE POINT ENERGY -95.737822665858 Magnitude (Debye) : 1.52270 N 2.557114 -2.163698 3.866610 H 2.323043 -1.279505 3.405086 H 1.973621 -2.166978 4.723393 C 2.021071 -3.266733 3.082761 H 1.668699 -2.890008 2.099886 H 2.862821 -3.929436 2.930155 H 1.202179 -3.786767 3.654072 Methylamine-30water-NPT-pos-1_07987 FINAL SINGLE POINT ENERGY -95.737894019460 Magnitude (Debye) : 1.50792 N 2.555189 -2.164146 3.864625 H 2.366186 -1.240225 3.410703 H 1.964107 -2.156505 4.705857 C 2.019244 -3.261686 3.083721 H 1.678495 -2.894842 2.113087 H 2.846660 -3.914103 2.921111 H 1.202488 -3.767712 3.624865 Methylamine-30water-NPT-pos-1_07988 FINAL SINGLE POINT ENERGY -95.736764592772 Magnitude (Debye) : 1.49748 N 2.552437 -2.163261 3.863339 H 2.411512 -1.211463 3.418218 H 1.958522 -2.143755 4.687335 C 2.017214 -3.256687 3.084285 H 1.686044 -2.900524 2.127085 H 2.834529 -3.908734 2.909277 H 1.208115 -3.746664 3.592914 Methylamine-30water-NPT-pos-1_07989 FINAL SINGLE POINT ENERGY -95.735555509180 Magnitude (Debye) : 1.48495 N 2.549200 -2.160746 3.862588 H 2.458283 -1.197965 3.428154 H 1.954239 -2.128557 4.671665 C 2.015421 -3.251496 3.084325 H 1.689539 -2.904242 2.135988 H 2.828586 -3.914786 2.895108 H 1.212998 -3.727766 3.563652 Methylamine-30water-NPT-pos-1_07990 FINAL SINGLE POINT ENERGY -95.735904549793 Magnitude (Debye) : 1.46384 N 2.545857 -2.156613 3.862282 H 2.505154 -1.200651 3.439470 H 1.948568 -2.110829 4.662427 C 2.014566 -3.246035 3.083622 H 1.687903 -2.903780 2.135255 H 2.827643 -3.930606 2.879754 H 1.210662 -3.715257 3.542363 Methylamine-30water-NPT-pos-1_07991 FINAL SINGLE POINT ENERGY -95.737919554502 Magnitude (Debye) : 1.42977 N 2.542676 -2.151186 3.862504 H 2.550702 -1.216358 3.449669 H 1.940089 -2.090631 4.661142 C 2.015176 -3.240427 3.081883 H 1.681391 -2.898411 2.123970 H 2.828142 -3.952186 2.864878 H 1.197901 -3.711296 3.531867 Methylamine-30water-NPT-pos-1_07992 FINAL SINGLE POINT ENERGY -95.739387486921 Magnitude (Debye) : 1.38201 N 2.539721 -2.145079 3.863562 H 2.593955 -1.237988 3.455013 H 1.929422 -2.068225 4.666307 C 2.017224 -3.234973 3.078857 H 1.671588 -2.889054 2.105338 H 2.826130 -3.974771 2.852178 H 1.177376 -3.714494 3.531190 Methylamine-30water-NPT-pos-1_07993 FINAL SINGLE POINT ENERGY -95.739108746142 Magnitude (Debye) : 1.32463 N 2.536862 -2.139060 3.865895 H 2.634793 -1.256255 3.451291 H 1.918716 -2.044045 4.674155 C 2.020191 -3.230032 3.074406 H 1.660760 -2.877588 2.084901 H 2.818756 -3.994203 2.842959 H 1.155995 -3.720916 3.536704 Methylamine-30water-NPT-pos-1_07994 FINAL SINGLE POINT ENERGY -95.738657852683 Magnitude (Debye) : 1.26606 N 2.533902 -2.133711 3.869821 H 2.673676 -1.264354 3.435793 H 1.910337 -2.018539 4.680441 C 2.023388 -3.225861 3.068524 H 1.651086 -2.865973 2.068143 H 2.804904 -4.007638 2.837907 H 1.141029 -3.726300 3.544311 Methylamine-30water-NPT-pos-1_07995 FINAL SINGLE POINT ENERGY -95.739153872397 Magnitude (Debye) : 1.21655 N 2.530752 -2.129085 3.875273 H 2.710451 -1.262837 3.409635 H 1.905699 -1.991993 4.682009 C 2.026192 -3.222523 3.061333 H 1.644158 -2.855683 2.058954 H 2.785314 -4.013872 2.837006 H 1.137494 -3.727499 3.550824 Methylamine-30water-NPT-pos-1_07996 FINAL SINGLE POINT ENERGY -95.739857450452 Magnitude (Debye) : 1.18545 N 2.527544 -2.124777 3.881767 H 2.743534 -1.258676 3.377728 H 1.904695 -1.964459 4.677631 C 2.028138 -3.219876 3.053089 H 1.640775 -2.847474 2.059034 H 2.762488 -4.013478 2.839566 H 1.147324 -3.722940 3.554432 Methylamine-30water-NPT-pos-1_07997 FINAL SINGLE POINT ENERGY -95.739942569639 Magnitude (Debye) : 1.17882 N 2.524597 -2.120319 3.888594 H 2.770589 -1.259788 3.346243 H 1.905642 -1.935737 4.668165 C 2.028955 -3.217598 3.044175 H 1.640872 -2.841311 2.067761 H 2.740417 -4.008746 2.844323 H 1.169315 -3.712666 3.554804 Methylamine-30water-NPT-pos-1_07998 FINAL SINGLE POINT ENERGY -95.739172871472 Magnitude (Debye) : 1.19667 N 2.522306 -2.115457 3.895027 H 2.789717 -1.271183 3.320279 H 1.905703 -1.905417 4.656048 C 2.028616 -3.215250 3.035075 H 1.643510 -2.836326 2.082233 H 2.723896 -4.003109 2.849677 H 1.199266 -3.698327 3.553174 Methylamine-30water-NPT-pos-1_07999 FINAL SINGLE POINT ENERGY -95.737892140820 Magnitude (Debye) : 1.23187 N 2.521011 -2.110201 3.900498 H 2.800166 -1.293969 3.302743 H 1.901899 -1.873094 4.644050 C 2.027408 -3.212398 3.026308 H 1.646968 -2.830898 2.097583 H 2.717178 -3.999782 2.854104 H 1.230459 -3.683075 3.552306 Methylamine-30water-NPT-pos-1_08000 FINAL SINGLE POINT ENERGY -95.736850011800 Magnitude (Debye) : 1.27359 N 2.520866 -2.104782 3.904745 H 2.802641 -1.325458 3.293853 H 1.892486 -1.838835 4.633598 C 2.025922 -3.208774 3.018344 H 1.649117 -2.823024 2.108028 H 2.722288 -3.999954 2.856599 H 1.255162 -3.670905 3.555853 Methylamine-30water-NPT-pos-1_08001 FINAL SINGLE POINT ENERGY -95.736387190615 Magnitude (Debye) : 1.31299 N 2.521742 -2.099594 3.907896 H 2.799418 -1.359438 3.290775 H 1.877907 -1.803628 4.623772 C 2.024825 -3.204403 3.011551 H 1.648215 -2.811187 2.108997 H 2.738091 -4.001887 2.856853 H 1.267617 -3.665072 3.566538 Methylamine-30water-NPT-pos-1_08002 FINAL SINGLE POINT ENERGY -95.735961960202 Magnitude (Debye) : 1.34640 N 2.523260 -2.095129 3.910414 H 2.794095 -1.387151 3.287874 H 1.860475 -1.769344 4.611903 C 2.024484 -3.199572 3.006189 H 1.643822 -2.795400 2.099511 H 2.760927 -4.001802 2.855067 H 1.267041 -3.666284 3.583918 Methylamine-30water-NPT-pos-1_08003 FINAL SINGLE POINT ENERGY -95.735467307294 Magnitude (Debye) : 1.37474 N 2.524956 -2.091803 3.912815 H 2.790346 -1.400404 3.279022 H 1.843081 -1.738146 4.595165 C 2.024816 -3.194665 3.002404 H 1.637062 -2.777523 2.082812 H 2.786198 -3.995688 2.851628 H 1.257663 -3.672466 3.604017 Methylamine-30water-NPT-pos-1_08004 FINAL SINGLE POINT ENERGY -95.735307961908 Magnitude (Debye) : 1.40151 N 2.526521 -2.089651 3.915258 H 2.789862 -1.396464 3.262109 H 1.827920 -1.711763 4.571881 C 2.025465 -3.189962 3.000211 H 1.629963 -2.760471 2.064579 H 2.809786 -3.980694 2.846881 H 1.245836 -3.680310 3.621362 Methylamine-30water-NPT-pos-1_08005 FINAL SINGLE POINT ENERGY -95.735249842603 Magnitude (Debye) : 1.43082 N 2.527908 -2.088248 3.917362 H 2.791590 -1.379828 3.241205 H 1.815792 -1.691030 4.542071 C 2.026050 -3.185563 2.999521 H 1.624496 -2.747039 2.050433 H 2.828889 -3.955759 2.841023 H 1.237217 -3.686894 3.631268 Methylamine-30water-NPT-pos-1_08006 FINAL SINGLE POINT ENERGY -95.735443658809 Magnitude (Debye) : 1.46567 N 2.529248 -2.086984 3.918467 H 2.793292 -1.358478 3.223345 H 1.805968 -1.675789 4.507415 C 2.026294 -3.181396 3.000194 H 1.621957 -2.739112 2.044350 H 2.842401 -3.921732 2.834063 H 1.235457 -3.690457 3.630977 Methylamine-30water-NPT-pos-1_08007 FINAL SINGLE POINT ENERGY -95.736565625708 Magnitude (Debye) : 1.50706 N 2.530713 -2.085365 3.917977 H 2.793274 -1.339525 3.214327 H 1.796497 -1.665075 4.470782 C 2.026062 -3.177260 3.002070 H 1.622729 -2.737343 2.048060 H 2.851048 -3.881224 2.825802 H 1.241884 -3.690609 3.619953 Methylamine-30water-NPT-pos-1_08008 FINAL SINGLE POINT ENERGY -95.738520521920 Magnitude (Debye) : 1.55324 N 2.532425 -2.083110 3.915553 H 2.791014 -1.327358 3.216909 H 1.785021 -1.657597 4.435435 C 2.025377 -3.172869 3.004993 H 1.626230 -2.741073 2.060917 H 2.857243 -3.838208 2.815830 H 1.255456 -3.688407 3.599874 Methylamine-30water-NPT-pos-1_08009 FINAL SINGLE POINT ENERGY -95.740180483111 Magnitude (Debye) : 1.59929 N 2.534371 -2.080120 3.911185 H 2.787130 -1.323315 3.230589 H 1.769981 -1.652430 4.404066 C 2.024465 -3.167905 3.008804 H 1.630935 -2.748368 2.079942 H 2.864414 -3.797191 2.803613 H 1.272815 -3.686420 3.574520 Methylamine-30water-NPT-pos-1_08010 FINAL SINGLE POINT ENERGY -95.740417911055 Magnitude (Debye) : 1.63781 N 2.536343 -2.076440 3.905201 H 2.783224 -1.325599 3.251793 H 1.751642 -1.649551 4.378138 C 2.023803 -3.162106 3.013335 H 1.634524 -2.756255 2.100161 H 2.875602 -3.761961 2.788744 H 1.288827 -3.688521 3.549233 Methylamine-30water-NPT-pos-1_08011 FINAL SINGLE POINT ENERGY -95.739572022637 Magnitude (Debye) : 1.66082 N 2.537947 -2.072268 3.898219 H 2.781672 -1.329353 3.274319 H 1.732168 -1.649757 4.357928 C 2.024059 -3.155376 3.018411 H 1.634361 -2.761408 2.115778 H 2.891817 -3.734435 2.771322 H 1.298408 -3.698792 3.529396 Methylamine-30water-NPT-pos-1_08012 FINAL SINGLE POINT ENERGY -95.739289333556 Magnitude (Debye) : 1.66239 N 2.538713 -2.067920 3.890993 H 2.785068 -1.327862 3.290809 H 1.714680 -1.654008 4.343051 C 2.025817 -3.147887 3.023851 H 1.628404 -2.761328 2.122451 H 2.911342 -3.714393 2.752156 H 1.299551 -3.719281 3.518073 Methylamine-30water-NPT-pos-1_08013 FINAL SINGLE POINT ENERGY -95.740211459788 Magnitude (Debye) : 1.64081 N 2.538270 -2.063633 3.884121 H 2.794954 -1.316100 3.295969 H 1.702002 -1.662655 4.332996 C 2.029255 -3.140061 3.029393 H 1.616201 -2.755463 2.119640 H 2.930568 -3.700165 2.732578 H 1.295156 -3.748179 3.514697 Methylamine-30water-NPT-pos-1_08014 FINAL SINGLE POINT ENERGY -95.740761027637 Magnitude (Debye) : 1.59920 N 2.536515 -2.059300 3.877796 H 2.810423 -1.294818 3.289716 H 1.695731 -1.675023 4.327465 C 2.034116 -3.132423 3.034609 H 1.599133 -2.745316 2.110936 H 2.945583 -3.689636 2.714011 H 1.291378 -3.780490 3.516256 Methylamine-30water-NPT-pos-1_08015 FINAL SINGLE POINT ENERGY -95.739531195028 Magnitude (Debye) : 1.54400 N 2.533660 -2.054493 3.871833 H 2.828181 -1.270300 3.276640 H 1.695786 -1.689426 4.326560 C 2.039931 -3.125440 3.038952 H 1.579683 -2.733480 2.101992 H 2.953470 -3.680961 2.697580 H 1.294377 -3.810412 3.519474 Methylamine-30water-NPT-pos-1_08016 FINAL SINGLE POINT ENERGY -95.737550449307 Magnitude (Debye) : 1.48289 N 2.530118 -2.048756 3.865927 H 2.844141 -1.250090 3.262533 H 1.700498 -1.703512 4.330829 C 2.046220 -3.119435 3.041897 H 1.560406 -2.722537 2.098052 H 2.952993 -3.672927 2.683874 H 1.308228 -3.833257 3.522108 Methylamine-30water-NPT-pos-1_08017 FINAL SINGLE POINT ENERGY -95.736892982547 Magnitude (Debye) : 1.42356 N 2.526356 -2.041817 3.859848 H 2.854901 -1.239562 3.251813 H 1.707320 -1.714860 4.341046 C 2.052585 -3.114566 3.043069 H 1.543240 -2.714427 2.102547 H 2.944835 -3.665094 2.672816 H 1.334355 -3.846294 3.523283 Methylamine-30water-NPT-pos-1_08018 FINAL SINGLE POINT ENERGY -95.738357673566 Magnitude (Debye) : 1.37286 N 2.522753 -2.033629 3.853526 H 2.858412 -1.240737 3.246643 H 1.714096 -1.721678 4.357648 C 2.058732 -3.110808 3.042294 H 1.529193 -2.710232 2.116681 H 2.931545 -3.657788 2.663603 H 1.371616 -3.849028 3.523477 Methylamine-30water-NPT-pos-1_08019 FINAL SINGLE POINT ENERGY -95.740618297182 Magnitude (Debye) : 1.33532 N 2.519483 -2.024342 3.847096 H 2.854220 -1.252091 3.246734 H 1.720293 -1.723326 4.380025 C 2.064493 -3.107945 3.039596 H 1.518198 -2.710139 2.139454 H 2.917168 -3.651938 2.654762 H 1.416549 -3.843334 3.524486 Methylamine-30water-NPT-pos-1_08020 FINAL SINGLE POINT ENERGY -95.741390377559 Magnitude (Debye) : 1.31149 N 2.516491 -2.014295 3.840912 H 2.843601 -1.268498 3.249207 H 1.727265 -1.720379 4.406236 C 2.069870 -3.105606 3.035163 H 1.509023 -2.713455 2.167837 H 2.906353 -3.648647 2.644451 H 1.463873 -3.833391 3.529350 Methylamine-30water-NPT-pos-1_08021 FINAL SINGLE POINT ENERGY -95.740167072352 Magnitude (Debye) : 1.29700 N 2.513565 -2.004007 3.835506 H 2.829383 -1.281766 3.248841 H 1.737299 -1.714187 4.433454 C 2.075073 -3.103391 3.029312 H 1.499282 -2.718738 2.197162 H 2.902891 -3.648462 2.631070 H 1.507691 -3.824807 3.541802 Methylamine-30water-NPT-pos-1_08022 FINAL SINGLE POINT ENERGY -95.739331881020 Magnitude (Debye) : 1.28443 N 2.510511 -1.994031 3.831385 H 2.814764 -1.283261 3.239927 H 1.752224 -1.706256 4.458868 C 2.080436 -3.101087 3.022465 H 1.485828 -2.724190 2.222093 H 2.908213 -3.650653 2.613974 H 1.543688 -3.822272 3.564684 Methylamine-30water-NPT-pos-1_08023 FINAL SINGLE POINT ENERGY -95.740431443678 Magnitude (Debye) : 1.26793 N 2.507356 -1.984625 3.828692 H 2.801005 -1.268980 3.220283 H 1.772418 -1.697739 4.480509 C 2.086214 -3.098835 3.015127 H 1.465866 -2.728477 2.238426 H 2.920880 -3.653077 2.593779 H 1.571139 -3.826762 3.597797 Methylamine-30water-NPT-pos-1_08024 FINAL SINGLE POINT ENERGY -95.741319266651 Magnitude (Debye) : 1.24644 N 2.504437 -1.975574 3.826997 H 2.786353 -1.242422 3.193788 H 1.796500 -1.689197 4.497749 C 2.092410 -3.097028 3.007802 H 1.438578 -2.731643 2.245043 H 2.937437 -3.652851 2.572035 H 1.592703 -3.835096 3.637208 Methylamine-30water-NPT-pos-1_08025 FINAL SINGLE POINT ENERGY -95.739928794263 Magnitude (Debye) : 1.22276 N 2.502245 -1.966420 3.825505 H 2.767798 -1.211376 3.167850 H 1.821675 -1.680652 4.511371 C 2.098760 -3.096028 3.000860 H 1.406020 -2.735301 2.244407 H 2.953920 -3.647313 2.550552 H 1.612266 -3.842327 3.676899 Methylamine-30water-NPT-pos-1_08026 FINAL SINGLE POINT ENERGY -95.737271413986 Magnitude (Debye) : 1.20162 N 2.501204 -1.956785 3.823409 H 2.743234 -1.183115 3.149233 H 1.844605 -1.671899 4.523086 C 2.104867 -3.095983 2.994524 H 1.372345 -2.741814 2.241034 H 2.967101 -3.634727 2.530827 H 1.633073 -3.844315 3.711035 Methylamine-30water-NPT-pos-1_08027 FINAL SINGLE POINT ENERGY -95.735763901411 Magnitude (Debye) : 1.18894 N 2.501544 -1.946482 3.820132 H 2.712162 -1.162094 3.141914 H 1.862598 -1.662995 4.534502 C 2.110331 -3.096816 2.988943 H 1.342119 -2.753219 2.239414 H 2.975178 -3.614586 2.513702 H 1.657034 -3.838877 3.735351 Methylamine-30water-NPT-pos-1_08028 FINAL SINGLE POINT ENERGY -95.736599039277 Magnitude (Debye) : 1.19105 N 2.503244 -1.935503 3.815442 H 2.675472 -1.149482 3.146608 H 1.874577 -1.654679 4.546003 C 2.114831 -3.098264 2.984243 H 1.318948 -2.770589 2.242728 H 2.978023 -3.587598 2.499200 H 1.684714 -3.825959 3.747681 Methylamine-30water-NPT-pos-1_08029 FINAL SINGLE POINT ENERGY -95.738703363448 Magnitude (Debye) : 1.21292 N 2.506065 -1.924006 3.809479 H 2.634998 -1.143104 3.160761 H 1.881225 -1.648429 4.556413 C 2.118172 -3.099929 2.980533 H 1.304784 -2.793877 2.252424 H 2.977150 -3.555488 2.486495 H 1.715492 -3.807545 3.748193 Methylamine-30water-NPT-pos-1_08030 FINAL SINGLE POINT ENERGY -95.739967220582 Magnitude (Debye) : 1.25558 N 2.509649 -1.912344 3.802706 H 2.592985 -1.137537 3.178822 H 1.884276 -1.646053 4.563699 C 2.120327 -3.101309 2.977874 H 1.299614 -2.821987 2.268192 H 2.975329 -3.520614 2.474073 H 1.747727 -3.787585 3.739603 Methylamine-30water-NPT-pos-1_08031 FINAL SINGLE POINT ENERGY -95.739703649636 Magnitude (Debye) : 1.31392 N 2.513651 -1.901015 3.795730 H 2.551308 -1.125442 3.193625 H 1.885537 -1.649109 4.566113 C 2.121507 -3.101854 2.976236 H 1.301319 -2.852946 2.288032 H 2.975687 -3.485374 2.460203 H 1.779059 -3.771736 3.727140 Methylamine-30water-NPT-pos-1_08032 FINAL SINGLE POINT ENERGY -95.739433600690 Magnitude (Debye) : 1.37735 N 2.517831 -1.890422 3.788991 H 2.510796 -1.101487 3.199798 H 1.886176 -1.658438 4.563013 C 2.122194 -3.101060 2.975498 H 1.305747 -2.884188 2.308471 H 2.980378 -3.451562 2.443681 H 1.807138 -3.766291 3.717445 Methylamine-30water-NPT-pos-1_08033 FINAL SINGLE POINT ENERGY -95.740266646338 Magnitude (Debye) : 1.43407 N 2.522061 -1.880567 3.782489 H 2.471494 -1.066862 3.197171 H 1.886424 -1.673974 4.555138 C 2.123057 -3.098641 2.975569 H 1.307484 -2.913089 2.325307 H 2.989486 -3.420032 2.424507 H 1.830872 -3.775698 3.715698 Methylamine-30water-NPT-pos-1_08034 FINAL SINGLE POINT ENERGY -95.741371900834 Magnitude (Debye) : 1.47622 N 2.526237 -1.871077 3.775841 H 2.433690 -1.028897 3.190145 H 1.885681 -1.694840 4.544381 C 2.124713 -3.094680 2.976514 H 1.301805 -2.937701 2.335228 H 3.000953 -3.390884 2.403957 H 1.851365 -3.799782 3.722401 Methylamine-30water-NPT-pos-1_08035 FINAL SINGLE POINT ENERGY -95.741573095327 Magnitude (Debye) : 1.50175 N 2.530236 -1.861521 3.768596 H 2.398322 -0.996309 3.184017 H 1.882984 -1.719659 4.533157 C 2.127475 -3.089588 2.978474 H 1.287194 -2.957274 2.337690 H 3.011555 -3.363919 2.384014 H 1.871332 -3.833468 3.733233 Methylamine-30water-NPT-pos-1_08036 FINAL SINGLE POINT ENERGY -95.740752110371 Magnitude (Debye) : 1.51316 N 2.533889 -1.851636 3.760477 H 2.366584 -0.975455 3.182414 H 1.877757 -1.746926 4.523476 C 2.131291 -3.083885 2.981442 H 1.266329 -2.972074 2.335424 H 3.018157 -3.338999 2.366565 H 1.893552 -3.869391 3.742098 Methylamine-30water-NPT-pos-1_08037 FINAL SINGLE POINT ENERGY -95.739734164269 Magnitude (Debye) : 1.51555 N 2.536979 -1.841385 3.751484 H 2.339392 -0.969074 3.186581 H 1.870493 -1.775226 4.516110 C 2.135869 -3.078018 2.985193 H 1.244461 -2.982728 2.332953 H 3.018645 -3.316202 2.352804 H 1.919828 -3.900676 3.744021 Methylamine-30water-NPT-pos-1_08038 FINAL SINGLE POINT ENERGY -95.739224655225 Magnitude (Debye) : 1.51526 N 2.539266 -1.830968 3.741894 H 2.316988 -0.976096 3.195409 H 1.862890 -1.803189 4.510446 C 2.140866 -3.072296 2.989384 H 1.226878 -2.989744 2.334613 H 3.012391 -3.295817 2.342913 H 1.950804 -3.922388 3.736325 Methylamine-30water-NPT-pos-1_08039 FINAL SINGLE POINT ENERGY -95.739066897080 Magnitude (Debye) : 1.51881 N 2.540557 -1.820826 3.732218 H 2.298581 -0.991630 3.205527 H 1.857308 -1.829384 4.505093 C 2.145996 -3.066877 2.993670 H 1.217263 -2.993386 2.343387 H 3.000357 -3.278269 2.335958 H 1.986163 -3.932018 3.718762 Methylamine-30water-NPT-pos-1_08040 FINAL SINGLE POINT ENERGY -95.738745967997 Magnitude (Debye) : 1.53092 N 2.540797 -1.811612 3.723101 H 2.282149 -1.007510 3.211721 H 1.855882 -1.852301 4.498812 C 2.151081 -3.061762 2.997749 H 1.217055 -2.993745 2.360557 H 2.984885 -3.263993 2.329979 H 2.024878 -3.929689 3.693397 Methylamine-30water-NPT-pos-1_08041 FINAL SINGLE POINT ENERGY -95.738491667868 Magnitude (Debye) : 1.55176 N 2.540085 -1.803993 3.715139 H 2.264980 -1.014971 3.208592 H 1.859748 -1.870482 4.491221 C 2.156079 -3.056776 3.001350 H 1.225308 -2.990835 2.385699 H 2.969111 -3.253249 2.322340 H 2.065477 -3.918342 3.664476 Methylamine-30water-NPT-pos-1_08042 FINAL SINGLE POINT ENERGY -95.738486832600 Magnitude (Debye) : 1.57594 N 2.538580 -1.798265 3.708608 H 2.245395 -1.009860 3.193801 H 1.868634 -1.882692 4.483133 C 2.161128 -3.051574 3.004198 H 1.238691 -2.984677 2.416784 H 2.955983 -3.245922 2.310452 H 2.106391 -3.903623 3.638035 Methylamine-30water-NPT-pos-1_08043 FINAL SINGLE POINT ENERGY -95.738020365819 Magnitude (Debye) : 1.59507 N 2.536398 -1.794119 3.703311 H 2.224282 -0.995801 3.170145 H 1.880854 -1.888092 4.476493 C 2.166573 -3.045751 3.006033 H 1.251774 -2.975383 2.450478 H 2.947153 -3.241369 2.292732 H 2.146414 -3.892562 3.620614 Methylamine-30water-NPT-pos-1_08044 FINAL SINGLE POINT ENERGY -95.737378141468 Magnitude (Debye) : 1.60131 N 2.533626 -1.790879 3.698747 H 2.204418 -0.980981 3.143668 H 1.893817 -1.886339 4.473871 C 2.172909 -3.039095 3.006699 H 1.258148 -2.963283 2.482971 H 2.942336 -3.238440 2.269332 H 2.185006 -3.890326 3.616701 Methylamine-30water-NPT-pos-1_08045 FINAL SINGLE POINT ENERGY -95.737660391381 Magnitude (Debye) : 1.59019 N 2.530371 -1.787880 3.694414 H 2.188639 -0.972919 3.120275 H 1.905011 -1.877564 4.477421 C 2.180582 -3.031825 3.006233 H 1.252852 -2.949118 2.511501 H 2.939578 -3.235686 2.242118 H 2.222031 -3.896828 3.626315 Methylamine-30water-NPT-pos-1_08046 FINAL SINGLE POINT ENERGY -95.738794951637 Magnitude (Debye) : 1.56181 N 2.526747 -1.784662 3.690023 H 2.178736 -0.975839 3.103843 H 1.913139 -1.862241 4.487592 C 2.189723 -3.024524 3.004781 H 1.235194 -2.934220 2.535736 H 2.936193 -3.231658 2.213933 H 2.257160 -3.906872 3.645216 Methylamine-30water-NPT-pos-1_08047 FINAL SINGLE POINT ENERGY -95.739682626578 Magnitude (Debye) : 1.52020 N 2.522837 -1.781010 3.685574 H 2.175128 -0.990177 3.095657 H 1.918646 -1.841124 4.502450 C 2.200037 -3.017828 3.002471 H 1.209421 -2.920430 2.557643 H 2.929786 -3.225173 2.187635 H 2.289692 -3.913580 3.667421 Methylamine-30water-NPT-pos-1_08048 FINAL SINGLE POINT ENERGY -95.739506417117 Magnitude (Debye) : 1.47220 N 2.518740 -1.776947 3.681349 H 2.176764 -1.012650 3.094266 H 1.923236 -1.815303 4.518265 C 2.210922 -3.012203 2.999423 H 1.182455 -2.909742 2.579917 H 2.918966 -3.215488 2.165316 H 2.318835 -3.911493 3.687507 Methylamine-30water-NPT-pos-1_08049 FINAL SINGLE POINT ENERGY -95.738352567672 Magnitude (Debye) : 1.42663 N 2.514647 -1.772713 3.677829 H 2.181135 -1.036551 3.095479 H 1.928818 -1.786260 4.530977 C 2.221694 -3.007883 2.995824 H 1.160952 -2.903881 2.604548 H 2.903660 -3.202371 2.147821 H 2.344027 -3.897824 3.701675 Methylamine-30water-NPT-pos-1_08050 FINAL SINGLE POINT ENERGY -95.737428905089 Magnitude (Debye) : 1.39286 N 2.510862 -1.768677 3.675541 H 2.184802 -1.053206 3.093256 H 1.936578 -1.755773 4.537611 C 2.231718 -3.004882 2.991951 H 1.149553 -2.904065 2.632305 H 2.885113 -3.186083 2.134539 H 2.365139 -3.872608 3.708060 Methylamine-30water-NPT-pos-1_08051 FINAL SINGLE POINT ENERGY -95.738023790325 Magnitude (Debye) : 1.37789 N 2.507707 -1.765065 3.674785 H 2.185084 -1.055896 3.082698 H 1.946459 -1.725656 4.537136 C 2.240473 -3.003004 2.988127 H 1.150274 -2.910923 2.662811 H 2.865588 -3.167256 2.123509 H 2.382609 -3.838592 3.706871 Methylamine-30water-NPT-pos-1_08052 FINAL SINGLE POINT ENERGY -95.739093026918 Magnitude (Debye) : 1.38322 N 2.505380 -1.761672 3.675336 H 2.182064 -1.044410 3.063905 H 1.957025 -1.697465 4.530766 C 2.247603 -3.001859 2.984630 H 1.162361 -2.924503 2.694787 H 2.847759 -3.146701 2.112015 H 2.397565 -3.801060 3.700528 Methylamine-30water-NPT-pos-1_08053 FINAL SINGLE POINT ENERGY -95.738438386065 Magnitude (Debye) : 1.40372 N 2.503940 -1.757899 3.676472 H 2.178462 -1.024840 3.042161 H 1.965736 -1.672282 4.521660 C 2.252999 -3.000921 2.981589 H 1.182242 -2.944320 2.726296 H 2.833842 -3.125166 2.097711 H 2.411897 -3.767250 3.693468 Methylamine-30water-NPT-pos-1_08054 FINAL SINGLE POINT ENERGY -95.736513511571 Magnitude (Debye) : 1.42940 N 2.503398 -1.753111 3.677325 H 2.177530 -1.004932 3.024169 H 1.969734 -1.650686 4.513788 C 2.256875 -2.999667 2.978969 H 1.203733 -2.969490 2.755030 H 2.824790 -3.103183 2.079886 H 2.428024 -3.744579 3.690827 Methylamine-30water-NPT-pos-1_08055 FINAL SINGLE POINT ENERGY -95.735855102781 Magnitude (Debye) : 1.44977 N 2.503731 -1.746886 3.677244 H 2.181468 -0.990420 3.014820 H 1.967059 -1.632973 4.510007 C 2.259745 -2.997783 2.976709 H 1.219221 -2.998990 2.778789 H 2.820042 -3.081118 2.059993 H 2.448147 -3.737506 3.695595 Methylamine-30water-NPT-pos-1_08056 FINAL SINGLE POINT ENERGY -95.737552870268 Magnitude (Debye) : 1.45811 N 2.504828 -1.739080 3.675977 H 2.191008 -0.983809 3.016017 H 1.957713 -1.619492 4.510391 C 2.262223 -2.995309 2.974903 H 1.222546 -3.031938 2.796168 H 2.817966 -3.059325 2.041028 H 2.473261 -3.745121 3.706201 Methylamine-30water-NPT-pos-1_08057 FINAL SINGLE POINT ENERGY -95.740067660255 Magnitude (Debye) : 1.45285 N 2.506491 -1.729833 3.673697 H 2.205456 -0.984250 3.026526 H 1.943722 -1.610745 4.512252 C 2.264691 -2.992560 2.973797 H 1.212540 -3.067549 2.807110 H 2.816627 -3.038259 2.026254 H 2.502798 -3.762032 3.717279 Methylamine-30water-NPT-pos-1_08058 FINAL SINGLE POINT ENERGY -95.741178201573 Magnitude (Debye) : 1.43634 N 2.508519 -1.719573 3.670893 H 2.222833 -0.987585 3.042084 H 1.928169 -1.607158 4.511788 C 2.267135 -2.989940 2.973648 H 1.193944 -3.104697 2.812787 H 2.814435 -3.018473 2.018077 H 2.535124 -3.781430 3.722711 Methylamine-30water-NPT-pos-1_08059 FINAL SINGLE POINT ENERGY -95.740661249987 Magnitude (Debye) : 1.41372 N 2.510785 -1.708980 3.668207 H 2.240216 -0.987000 3.056099 H 1.913963 -1.608741 4.505951 C 2.269276 -2.987794 2.974629 H 1.174584 -3.141660 2.814947 H 2.810517 -3.000525 2.017404 H 2.568273 -3.797489 3.718004 Methylamine-30water-NPT-pos-1_08060 FINAL SINGLE POINT ENERGY -95.740580913157 Magnitude (Debye) : 1.39223 N 2.513229 -1.698788 3.666180 H 2.254795 -0.975650 3.062033 H 1.902935 -1.614907 4.493544 C 2.270804 -2.986333 2.976806 H 1.161779 -3.176363 2.815312 H 2.804830 -2.984884 2.023439 H 2.600485 -3.806348 3.701114 Methylamine-30water-NPT-pos-1_08061 FINAL SINGLE POINT ENERGY -95.742178866576 Magnitude (Debye) : 1.37920 N 2.515775 -1.689431 3.664946 H 2.265495 -0.951337 3.057378 H 1.895359 -1.624471 4.475551 C 2.271500 -2.985593 2.980148 H 1.160331 -3.206822 2.815293 H 2.798090 -2.971830 2.033813 H 2.630564 -3.806367 3.672489 Methylamine-30water-NPT-pos-1_08062 FINAL SINGLE POINT ENERGY -95.743790716159 Magnitude (Debye) : 1.37951 N 2.518308 -1.680864 3.664123 H 2.273501 -0.918796 3.045438 H 1.889888 -1.635810 4.454923 C 2.271284 -2.985430 2.984514 H 1.171934 -3.231519 2.815927 H 2.791493 -2.961396 2.045096 H 2.658193 -3.798251 3.634905 Methylamine-30water-NPT-pos-1_08063 FINAL SINGLE POINT ENERGY -95.743529333573 Magnitude (Debye) : 1.39353 N 2.520736 -1.672769 3.663083 H 2.280933 -0.886453 3.032495 H 1.884061 -1.647158 4.435711 C 2.270236 -2.985507 2.989630 H 1.195104 -3.249669 2.817850 H 2.786243 -2.953345 2.053704 H 2.684231 -3.785107 3.593182 Methylamine-30water-NPT-pos-1_08064 FINAL SINGLE POINT ENERGY -95.741521632940 Magnitude (Debye) : 1.41637 N 2.523009 -1.664856 3.661309 H 2.289411 -0.861848 3.024024 H 1.875515 -1.656896 4.421477 C 2.268627 -2.985315 2.995067 H 1.225206 -3.261422 2.821247 H 2.782969 -2.947222 2.057036 H 2.710752 -3.771996 3.553422 Methylamine-30water-NPT-pos-1_08065 FINAL SINGLE POINT ENERGY -95.739260736709 Magnitude (Debye) : 1.43962 N 2.525035 -1.657011 3.658614 H 2.299549 -0.849353 3.022914 H 1.863495 -1.663715 4.413576 C 2.266971 -2.984268 3.000315 H 1.254792 -3.267985 2.825819 H 2.781330 -2.942471 2.054332 H 2.740318 -3.764228 3.521355 Methylamine-30water-NPT-pos-1_08066 FINAL SINGLE POINT ENERGY -95.738016116213 Magnitude (Debye) : 1.45560 N 2.526642 -1.649340 3.655192 H 2.311005 -0.849624 3.029127 H 1.849537 -1.666602 4.410613 C 2.266036 -2.981941 3.004954 H 1.275121 -3.271414 2.830961 H 2.780083 -2.938588 2.046731 H 2.774220 -3.764480 3.500185 Methylamine-30water-NPT-pos-1_08067 FINAL SINGLE POINT ENERGY -95.737786991146 Magnitude (Debye) : 1.46040 N 2.527633 -1.642178 3.651534 H 2.322626 -0.859541 3.039748 H 1.836691 -1.664819 4.409544 C 2.266659 -2.978293 3.008765 H 1.279626 -3.273722 2.836318 H 2.777547 -2.935212 2.036584 H 2.810882 -3.770987 3.489599 Methylamine-30water-NPT-pos-1_08068 FINAL SINGLE POINT ENERGY -95.737608654778 Magnitude (Debye) : 1.45354 N 2.527883 -1.636070 3.648285 H 2.332638 -0.872546 3.049313 H 1.828025 -1.657967 4.407396 C 2.269346 -2.973670 3.011665 H 1.267800 -3.275604 2.842434 H 2.772156 -2.932125 2.026476 H 2.846190 -3.778791 3.486911 Methylamine-30water-NPT-pos-1_08069 FINAL SINGLE POINT ENERGY -95.737410573407 Magnitude (Debye) : 1.43647 N 2.527391 -1.631615 3.646044 H 2.339150 -0.880537 3.051279 H 1.825397 -1.646050 4.402502 C 2.274049 -2.968604 3.013607 H 1.245608 -3.276059 2.850722 H 2.762869 -2.929199 2.018427 H 2.875368 -3.782545 3.488940 Methylamine-30water-NPT-pos-1_08070 FINAL SINGLE POINT ENERGY -95.738247800277 Magnitude (Debye) : 1.41294 N 2.526245 -1.629145 3.645083 H 2.341180 -0.878333 3.041476 H 1.828821 -1.629454 4.395015 C 2.280306 -2.963583 3.014583 H 1.221885 -3.273324 2.862708 H 2.749394 -2.926340 2.013389 H 2.894666 -3.778473 3.493181 Methylamine-30water-NPT-pos-1_08071 FINAL SINGLE POINT ENERGY -95.739909954119 Magnitude (Debye) : 1.38901 N 2.524575 -1.628449 3.645135 H 2.339474 -0.867629 3.021290 H 1.836392 -1.608840 4.386889 C 2.287492 -2.958913 3.014665 H 1.204499 -3.265991 2.879353 H 2.732250 -2.923472 2.011059 H 2.902233 -3.765095 3.498226 Methylamine-30water-NPT-pos-1_08072 FINAL SINGLE POINT ENERGY -95.741237577834 Magnitude (Debye) : 1.37144 N 2.522551 -1.628902 3.645528 H 2.336009 -0.855415 2.996633 H 1.844867 -1.584996 4.381259 C 2.294969 -2.954672 3.014021 H 1.198514 -3.253528 2.900846 H 2.712667 -2.920544 2.009957 H 2.898419 -3.743362 3.503849 Methylamine-30water-NPT-pos-1_08073 FINAL SINGLE POINT ENERGY -95.742005240920 Magnitude (Debye) : 1.36560 N 2.520364 -1.629817 3.645558 H 2.332808 -0.849057 2.974098 H 1.851033 -1.558743 4.381053 C 2.302135 -2.950715 3.012863 H 1.205736 -3.236329 2.926689 H 2.692313 -2.917559 2.007878 H 2.885789 -3.716590 3.511032 Methylamine-30water-NPT-pos-1_08074 FINAL SINGLE POINT ENERGY -95.742515278976 Magnitude (Debye) : 1.37340 N 2.518144 -1.630659 3.644792 H 2.331237 -0.853153 2.958308 H 1.853397 -1.531048 4.387199 C 2.308486 -2.946698 3.011370 H 1.224688 -3.215608 2.955845 H 2.672894 -2.914611 2.002719 H 2.868747 -3.690030 3.521815 Methylamine-30water-NPT-pos-1_08075 FINAL SINGLE POINT ENERGY -95.742708564028 Magnitude (Debye) : 1.39140 N 2.515914 -1.631079 3.643193 H 2.331849 -0.868728 2.951056 H 1.852993 -1.503260 4.397765 C 2.313734 -2.942194 3.009629 H 1.250663 -3.193284 2.986925 H 2.655746 -2.911932 1.993480 H 2.852414 -3.669520 3.538606 Methylamine-30water-NPT-pos-1_08076 FINAL SINGLE POINT ENERGY -95.742145747755 Magnitude (Debye) : 1.41152 N 2.513648 -1.630921 3.641072 H 2.334408 -0.893270 2.951142 H 1.852526 -1.477159 4.408897 C 2.317958 -2.936909 3.007694 H 1.276200 -3.171787 3.018449 H 2.641615 -2.909899 1.980903 H 2.840651 -3.659024 3.562604 Methylamine-30water-NPT-pos-1_08077 FINAL SINGLE POINT ENERGY -95.740439520835 Magnitude (Debye) : 1.42481 N 2.511380 -1.630236 3.638964 H 2.337950 -0.921007 2.954388 H 1.854736 -1.454657 4.416702 C 2.321603 -2.930881 3.005707 H 1.292886 -3.153632 3.049122 H 2.630689 -2.908980 1.967288 H 2.834388 -3.658506 3.592174 Methylamine-30water-NPT-pos-1_08078 FINAL SINGLE POINT ENERGY -95.738135027804 Magnitude (Debye) : 1.42510 N 2.509259 -1.629256 3.637459 H 2.341024 -0.944028 2.954423 H 1.861165 -1.437348 4.418738 C 2.325161 -2.924500 3.003954 H 1.294961 -3.140642 3.077905 H 2.622784 -2.909606 1.955609 H 2.831854 -3.664286 3.622910 Methylamine-30water-NPT-pos-1_08079 FINAL SINGLE POINT ENERGY -95.736477811344 Magnitude (Debye) : 1.41022 N 2.507525 -1.628214 3.636943 H 2.342360 -0.955446 2.945522 H 1.871609 -1.426126 4.414726 C 2.328733 -2.918339 3.002808 H 1.282646 -3.133300 3.103688 H 2.617538 -2.912060 1.948479 H 2.830265 -3.671393 3.649463 Methylamine-30water-NPT-pos-1_08080 FINAL SINGLE POINT ENERGY -95.735474890091 Magnitude (Debye) : 1.38208 N 2.506437 -1.627080 3.637298 H 2.341795 -0.953564 2.926848 H 1.884048 -1.420947 4.406683 C 2.331952 -2.912965 3.002666 H 1.261743 -3.130835 3.125004 H 2.614592 -2.916424 1.947415 H 2.827302 -3.675669 3.667421 Methylamine-30water-NPT-pos-1_08081 FINAL SINGLE POINT ENERGY -95.734233836026 Magnitude (Debye) : 1.34666 N 2.506229 -1.625522 3.637870 H 2.340388 -0.942630 2.903574 H 1.895054 -1.420844 4.398454 C 2.334223 -2.908796 3.003876 H 1.240034 -3.131900 3.140244 H 2.613733 -2.922600 1.952517 H 2.821776 -3.674720 3.674282 Methylamine-30water-NPT-pos-1_08082 FINAL SINGLE POINT ENERGY -95.733233391813 Magnitude (Debye) : 1.31343 N 2.507095 -1.623133 3.637825 H 2.339553 -0.929223 2.883319 H 1.900945 -1.424347 4.394311 C 2.334985 -2.906038 3.006674 H 1.224069 -3.135146 3.148126 H 2.614951 -2.930342 1.962522 H 2.813783 -3.668168 3.669755 Methylamine-30water-NPT-pos-1_08083 FINAL SINGLE POINT ENERGY -95.733765350490 Magnitude (Debye) : 1.29300 N 2.509109 -1.619622 3.636592 H 2.340268 -0.918676 2.872222 H 1.899626 -1.430219 4.396660 C 2.333817 -2.904666 3.011119 H 1.217802 -3.139460 3.147996 H 2.618409 -2.939274 1.975204 H 2.804681 -3.657675 3.655788 Methylamine-30water-NPT-pos-1_08084 FINAL SINGLE POINT ENERGY -95.735905845567 Magnitude (Debye) : 1.29303 N 2.512150 -1.614863 3.634097 H 2.342814 -0.913665 2.873237 H 1.891957 -1.437983 4.404350 C 2.330465 -2.904433 3.017035 H 1.222343 -3.144043 3.139923 H 2.624309 -2.948895 1.988067 H 2.796976 -3.646827 3.636403 Methylamine-30water-NPT-pos-1_08085 FINAL SINGLE POINT ENERGY -95.738528979808 Magnitude (Debye) : 1.31439 N 2.515944 -1.608935 3.630743 H 2.346786 -0.913980 2.885821 H 1.881312 -1.447701 4.413312 C 2.324891 -2.904927 3.024011 H 1.235994 -3.148480 3.124677 H 2.632730 -2.958581 1.999186 H 2.793872 -3.640449 3.616973 Methylamine-30water-NPT-pos-1_08086 FINAL SINGLE POINT ENERGY -95.740563999254 Magnitude (Debye) : 1.35016 N 2.520190 -1.602156 3.627233 H 2.351153 -0.916563 2.906044 H 1.871781 -1.459349 4.418896 C 2.317367 -2.905707 3.031502 H 1.254318 -3.152854 3.103634 H 2.643477 -2.967629 2.007855 H 2.798091 -3.642772 3.602496 Methylamine-30water-NPT-pos-1_08087 FINAL SINGLE POINT ENERGY -95.741539810089 Magnitude (Debye) : 1.38868 N 2.524672 -1.595088 3.624367 H 2.354375 -0.915985 2.927257 H 1.866545 -1.472429 4.417922 C 2.308587 -2.906508 3.039025 H 1.270583 -3.157817 3.078552 H 2.656043 -2.975334 2.014699 H 2.810133 -3.654854 3.595415 Methylamine-30water-NPT-pos-1_08088 FINAL SINGLE POINT ENERGY -95.741998970805 Magnitude (Debye) : 1.41898 N 2.529275 -1.588391 3.622802 H 2.354856 -0.906433 2.942368 H 1.867005 -1.485925 4.409651 C 2.299589 -2.907334 3.046288 H 1.277442 -3.164373 3.051205 H 2.669676 -2.981090 2.021227 H 2.827345 -3.673494 3.594865 Methylamine-30water-NPT-pos-1_08089 FINAL SINGLE POINT ENERGY -95.742661689676 Magnitude (Debye) : 1.43487 N 2.533948 -1.582518 3.622737 H 2.351818 -0.885545 2.947833 H 1.872459 -1.498448 4.395989 C 2.291374 -2.908383 3.053155 H 1.270258 -3.173139 3.023051 H 2.683502 -2.984476 2.029112 H 2.844911 -3.692957 3.598089 Methylamine-30water-NPT-pos-1_08090 FINAL SINGLE POINT ENERGY -95.742651230493 Magnitude (Debye) : 1.43556 N 2.538653 -1.577516 3.623782 H 2.345938 -0.856877 2.945909 H 1.880231 -1.508457 4.381118 C 2.284487 -2.909914 3.059548 H 1.250087 -3.183509 2.995309 H 2.696680 -2.985325 2.039542 H 2.857769 -3.707680 3.602376 Methylamine-30water-NPT-pos-1_08091 FINAL SINGLE POINT ENERGY -95.741181347482 Magnitude (Debye) : 1.42431 N 2.543354 -1.573140 3.625209 H 2.338892 -0.827763 2.942322 H 1.886535 -1.514533 4.370336 C 2.278925 -2.912128 3.065373 H 1.223143 -3.193637 2.969281 H 2.708567 -2.983736 2.052828 H 2.862064 -3.713953 3.606122 Methylamine-30water-NPT-pos-1_08092 FINAL SINGLE POINT ENERGY -95.739405313752 Magnitude (Debye) : 1.40795 N 2.547976 -1.569116 3.626378 H 2.332388 -0.805288 2.942422 H 1.888315 -1.515668 4.367861 C 2.274355 -2.915077 3.070516 H 1.197320 -3.201271 2.946395 H 2.718854 -2.980051 2.068288 H 2.855813 -3.710474 3.609090 Methylamine-30water-NPT-pos-1_08093 FINAL SINGLE POINT ENERGY -95.738729373411 Magnitude (Debye) : 1.39578 N 2.552320 -1.565287 3.627042 H 2.327570 -0.793921 2.949178 H 1.885264 -1.511458 4.374588 C 2.270345 -2.918604 3.074862 H 1.179110 -3.204561 2.927937 H 2.727642 -2.974796 2.084392 H 2.839112 -3.698415 3.612408 Methylamine-30water-NPT-pos-1_08094 FINAL SINGLE POINT ENERGY -95.739060874199 Magnitude (Debye) : 1.39638 N 2.556057 -1.561662 3.627396 H 2.324823 -0.794827 2.962751 H 1.880181 -1.502118 4.387746 C 2.266471 -2.922322 3.078292 H 1.172271 -3.202392 2.914779 H 2.735398 -2.968618 2.099172 H 2.814087 -3.681293 3.618497 Methylamine-30water-NPT-pos-1_08095 FINAL SINGLE POINT ENERGY -95.739543807381 Magnitude (Debye) : 1.41341 N 2.558863 -1.558427 3.627938 H 2.323710 -0.805790 2.980565 H 1.877301 -1.488392 4.402782 C 2.262385 -2.925669 3.080670 H 1.177526 -3.194415 2.907223 H 2.742792 -2.962246 2.110847 H 2.784465 -3.664425 3.630769 Methylamine-30water-NPT-pos-1_08096 FINAL SINGLE POINT ENERGY -95.739901532877 Magnitude (Debye) : 1.44338 N 2.560552 -1.555940 3.629286 H 2.322992 -0.821494 2.997631 H 1.880248 -1.471389 4.415615 C 2.257944 -2.928031 3.081877 H 1.192528 -3.181017 2.904903 H 2.750446 -2.956488 2.118478 H 2.754345 -3.653340 3.652624 Methylamine-30water-NPT-pos-1_08097 FINAL SINGLE POINT ENERGY -95.740571373008 Magnitude (Debye) : 1.47685 N 2.561139 -1.554645 3.631998 H 2.320951 -0.834924 3.007746 H 1.890853 -1.452393 4.423973 C 2.253380 -2.928969 3.081939 H 1.211878 -3.163285 2.906734 H 2.758718 -2.952219 2.122370 H 2.726267 -3.651131 3.685512 Methylamine-30water-NPT-pos-1_08098 FINAL SINGLE POINT ENERGY -95.741687339073 Magnitude (Debye) : 1.50257 N 2.560780 -1.554849 3.636332 H 2.316371 -0.840758 3.006363 H 1.908775 -1.432640 4.427857 C 2.249352 -2.928372 3.081156 H 1.227730 -3.142874 2.911001 H 2.767613 -2.950339 2.123958 H 2.700010 -3.656599 3.727256 Methylamine-30water-NPT-pos-1_08099 FINAL SINGLE POINT ENERGY -95.742565283662 Magnitude (Debye) : 1.51180 N 2.559675 -1.556481 3.642019 H 2.309695 -0.838954 2.993742 H 1.931603 -1.413067 4.429504 C 2.246689 -2.926423 3.080074 H 1.232022 -3.121498 2.915754 H 2.776841 -2.951665 2.125261 H 2.673432 -3.665253 3.772513 Methylamine-30water-NPT-pos-1_08100 FINAL SINGLE POINT ENERGY -95.742592012120 Magnitude (Debye) : 1.49986 N 2.558029 -1.559126 3.648313 H 2.302965 -0.834453 2.974941 H 1.955473 -1.394153 4.432817 C 2.245892 -2.923451 3.079290 H 1.220545 -3.100142 2.919520 H 2.785965 -2.956808 2.128198 H 2.644277 -3.671987 3.814982 Methylamine-30water-NPT-pos-1_08101 FINAL SINGLE POINT ENERGY -95.741919291271 Magnitude (Debye) : 1.46618 N 2.556040 -1.562289 3.654326 H 2.298559 -0.833403 2.956643 H 1.976410 -1.376013 4.441863 C 2.246788 -2.919813 3.079290 H 1.195872 -3.078664 2.921767 H 2.794577 -2.966082 2.134076 H 2.611291 -3.673028 3.849380 Methylamine-30water-NPT-pos-1_08102 FINAL SINGLE POINT ENERGY -95.741185637559 Magnitude (Debye) : 1.41510 N 2.553858 -1.565582 3.659414 H 2.298115 -0.840059 2.944260 H 1.992142 -1.358894 4.458558 C 2.248641 -2.915798 3.080413 H 1.165781 -3.056322 2.922619 H 2.802449 -2.979479 2.143347 H 2.574437 -3.666619 3.872408 Methylamine-30water-NPT-pos-1_08103 FINAL SINGLE POINT ENERGY -95.740802224084 Magnitude (Debye) : 1.35619 N 2.551534 -1.568750 3.663379 H 2.302158 -0.855687 2.940640 H 2.003096 -1.343726 4.481104 C 2.250516 -2.911569 3.082852 H 1.138989 -3.032536 2.922264 H 2.809621 -2.996686 2.155652 H 2.534724 -3.653067 3.883093 Methylamine-30water-NPT-pos-1_08104 FINAL SINGLE POINT ENERGY -95.740487418044 Magnitude (Debye) : 1.30199 N 2.549081 -1.571680 3.666456 H 2.310085 -0.878466 2.945654 H 2.011619 -1.332115 4.504790 C 2.251562 -2.907135 3.086642 H 1.122103 -3.007197 2.920614 H 2.816359 -3.017145 2.170101 H 2.493933 -3.634685 3.882940 Methylamine-30water-NPT-pos-1_08105 FINAL SINGLE POINT ENERGY -95.739641586202 Magnitude (Debye) : 1.26393 N 2.546574 -1.574429 3.669159 H 2.320295 -0.903675 2.956093 H 2.020289 -1.325753 4.524405 C 2.251146 -2.902371 3.091622 H 1.118574 -2.980607 2.917271 H 2.823018 -3.040102 2.185698 H 2.454307 -3.615675 3.875964 Methylamine-30water-NPT-pos-1_08106 FINAL SINGLE POINT ENERGY -95.738483083108 Magnitude (Debye) : 1.24819 N 2.544218 -1.577223 3.672107 H 2.330526 -0.924494 2.966243 H 2.030697 -1.325793 4.536311 C 2.248913 -2.897069 3.097438 H 1.128625 -2.953331 2.911564 H 2.829853 -3.064643 2.201762 H 2.418105 -3.601569 3.868143 Methylamine-30water-NPT-pos-1_08107 FINAL SINGLE POINT ENERGY -95.738416780062 Magnitude (Debye) : 1.25290 N 2.542298 -1.580327 3.675786 H 2.338681 -0.934366 2.970247 H 2.042944 -1.332469 4.539508 C 2.244840 -2.891059 3.103662 H 1.149367 -2.926065 2.902570 H 2.836905 -3.089730 2.218180 H 2.386965 -3.597593 3.865584 Methylamine-30water-NPT-pos-1_08108 FINAL SINGLE POINT ENERGY -95.739670235416 Magnitude (Debye) : 1.26887 N 2.541096 -1.583798 3.680231 H 2.343951 -0.930706 2.966115 H 2.055550 -1.344934 4.535963 C 2.239262 -2.884399 3.110019 H 1.175001 -2.899556 2.889108 H 2.844022 -3.114265 2.235386 H 2.361331 -3.606031 3.871561 Methylamine-30water-NPT-pos-1_08109 FINAL SINGLE POINT ENERGY -95.740243246120 Magnitude (Debye) : 1.28421 N 2.540835 -1.587382 3.684912 H 2.347159 -0.916596 2.957636 H 2.065695 -1.361354 4.530311 C 2.232810 -2.877491 3.116554 H 1.197642 -2.874516 2.869802 H 2.850984 -3.137184 2.254108 H 2.340393 -3.624591 3.884770 Methylamine-30water-NPT-pos-1_08110 FINAL SINGLE POINT ENERGY -95.739507293441 Magnitude (Debye) : 1.28955 N 2.541685 -1.590658 3.689036 H 2.349858 -0.898310 2.951623 H 2.070077 -1.379406 4.528355 C 2.226175 -2.870981 3.123531 H 1.209719 -2.851537 2.843435 H 2.857643 -3.157550 2.275011 H 2.322565 -3.647582 3.900664 Methylamine-30water-NPT-pos-1_08111 FINAL SINGLE POINT ENERGY -95.739136836637 Magnitude (Debye) : 1.28078 N 2.543721 -1.593239 3.692034 H 2.353297 -0.881751 2.953952 H 2.066562 -1.397216 4.534049 C 2.219751 -2.865524 3.131176 H 1.207740 -2.831088 2.809820 H 2.863998 -3.174630 2.298375 H 2.306051 -3.668612 3.914267 Methylamine-30water-NPT-pos-1_08112 FINAL SINGLE POINT ENERGY -95.739762732734 Magnitude (Debye) : 1.25933 N 2.546838 -1.594856 3.693878 H 2.357994 -0.870528 2.967537 H 2.055710 -1.414054 4.546724 C 2.213431 -2.861602 3.139473 H 1.194455 -2.813632 2.770664 H 2.870206 -3.187958 2.323923 H 2.289194 -3.682596 3.922058 Methylamine-30water-NPT-pos-1_08113 FINAL SINGLE POINT ENERGY -95.740382225138 Magnitude (Debye) : 1.23231 N 2.550765 -1.595410 3.695065 H 2.363699 -0.865396 2.991939 H 2.040635 -1.430110 4.561486 C 2.206754 -2.859447 3.148136 H 1.176893 -2.799654 2.729410 H 2.876562 -3.197367 2.350827 H 2.270654 -3.686584 3.922613 Methylamine-30water-NPT-pos-1_08114 FINAL SINGLE POINT ENERGY -95.740254683646 Magnitude (Debye) : 1.21181 N 2.555185 -1.595041 3.696377 H 2.369499 -0.864176 3.023590 H 2.025372 -1.445695 4.572372 C 2.199227 -2.859035 3.156704 H 1.162535 -2.789539 2.690105 H 2.883459 -3.203000 2.377872 H 2.249470 -3.680040 3.916694 Methylamine-30water-NPT-pos-1_08115 FINAL SINGLE POINT ENERGY -95.739537010395 Magnitude (Debye) : 1.21101 N 2.559842 -1.594130 3.698630 H 2.373997 -0.862150 3.056553 H 2.013296 -1.460732 4.575191 C 2.190534 -2.860107 3.164621 H 1.156859 -2.783415 2.656288 H 2.891295 -3.205276 2.403750 H 2.225053 -3.664943 3.907191 Methylamine-30water-NPT-pos-1_08116 FINAL SINGLE POINT ENERGY -95.739126740045 Magnitude (Debye) : 1.23793 N 2.564579 -1.593175 3.702445 H 2.375775 -0.853819 3.084443 H 2.006248 -1.474682 4.568793 C 2.180601 -2.862188 3.171278 H 1.162617 -2.781081 2.630376 H 2.900310 -3.204834 2.427403 H 2.197122 -3.645668 3.898903 Methylamine-30water-NPT-pos-1_08117 FINAL SINGLE POINT ENERGY -95.739783211926 Magnitude (Debye) : 1.29119 N 2.569300 -1.592517 3.708005 H 2.374229 -0.836375 3.103528 H 2.004168 -1.486654 4.555281 C 2.169607 -2.864671 3.176072 H 1.179803 -2.781982 2.613351 H 2.910408 -3.202469 2.448334 H 2.165596 -3.628050 3.897628 Methylamine-30water-NPT-pos-1_08118 FINAL SINGLE POINT ENERGY -95.740925574891 Magnitude (Debye) : 1.36059 N 2.573936 -1.592137 3.714946 H 2.370189 -0.812322 3.114623 H 2.005039 -1.495574 4.539627 C 2.157982 -2.867027 3.178605 H 1.205661 -2.785217 2.604505 H 2.921085 -3.199118 2.466754 H 2.130522 -3.617014 3.907987 Methylamine-30water-NPT-pos-1_08119 FINAL SINGLE POINT ENERGY -95.741105787024 Magnitude (Debye) : 1.43104 N 2.578437 -1.591744 3.722550 H 2.365554 -0.788051 3.121619 H 2.005471 -1.500395 4.528396 C 2.146397 -2.869052 3.178951 H 1.234629 -2.789563 2.601176 H 2.931502 -3.195847 2.483494 H 2.092184 -3.613659 3.930642 Methylamine-30water-NPT-pos-1_08120 FINAL SINGLE POINT ENERGY -95.739886243853 Magnitude (Debye) : 1.48808 N 2.582737 -1.591018 3.730132 H 2.362325 -0.770141 3.128576 H 2.002330 -1.500416 4.527117 C 2.135686 -2.870921 3.177767 H 1.258780 -2.793564 2.598797 H 2.940710 -3.193800 2.499677 H 2.051360 -3.614639 3.961464 Methylamine-30water-NPT-pos-1_08121 FINAL SINGLE POINT ENERGY -95.738672424694 Magnitude (Debye) : 1.52297 N 2.586654 -1.589770 3.737365 H 2.361914 -0.762821 3.137976 H 1.994907 -1.495586 4.537239 C 2.126630 -2.872964 3.176039 H 1.269950 -2.795784 2.592094 H 2.947885 -3.194105 2.516314 H 2.009371 -3.614597 3.993679 Methylamine-30water-NPT-pos-1_08122 FINAL SINGLE POINT ENERGY -95.738819316152 Magnitude (Debye) : 1.53412 N 2.589853 -1.587991 3.744366 H 2.364887 -0.767118 3.150229 H 1.985636 -1.486581 4.555375 C 2.119615 -2.875411 3.174640 H 1.263928 -2.795211 2.577904 H 2.952498 -3.197760 2.533981 H 1.967778 -3.608928 4.020742 Methylamine-30water-NPT-pos-1_08123 FINAL SINGLE POINT ENERGY -95.739654170420 Magnitude (Debye) : 1.52503 N 2.591974 -1.585871 3.751537 H 2.370944 -0.780815 3.163683 H 1.978531 -1.474564 4.575639 C 2.114392 -2.878271 3.173992 H 1.243510 -2.791575 2.557527 H 2.954402 -3.205565 2.552678 H 1.928020 -3.595090 4.038021 Methylamine-30water-NPT-pos-1_08124 FINAL SINGLE POINT ENERGY -95.739855793422 Magnitude (Debye) : 1.50283 N 2.592778 -1.583788 3.759356 H 2.379032 -0.798852 3.174863 H 1.977064 -1.460829 4.592614 C 2.110260 -2.881349 3.174094 H 1.216667 -2.785250 2.535723 H 2.953838 -3.218077 2.571907 H 1.891159 -3.572793 4.043387 Methylamine-30water-NPT-pos-1_08125 FINAL SINGLE POINT ENERGY -95.739561028453 Magnitude (Debye) : 1.47708 N 2.592207 -1.582223 3.768194 H 2.387752 -0.814737 3.179373 H 1.982909 -1.446500 4.603075 C 2.106447 -2.884294 3.174727 H 1.192116 -2.776871 2.517686 H 2.951311 -3.235557 2.590899 H 1.857672 -3.543837 4.037371 Methylamine-30water-NPT-pos-1_08126 FINAL SINGLE POINT ENERGY -95.739614071827 Magnitude (Debye) : 1.45704 N 2.590345 -1.581557 3.778122 H 2.396140 -0.823512 3.173995 H 1.995525 -1.432327 4.606592 C 2.102387 -2.886648 3.175570 H 1.176452 -2.767022 2.507022 H 2.947343 -3.257898 2.608923 H 1.827240 -3.511886 4.023218 Methylamine-30water-NPT-pos-1_08127 FINAL SINGLE POINT ENERGY -95.739781393498 Magnitude (Debye) : 1.44849 N 2.587378 -1.581865 3.788755 H 2.404389 -0.824772 3.159104 H 2.012171 -1.418500 4.605618 C 2.097821 -2.887907 3.176244 H 1.173352 -2.756069 2.505196 H 2.942192 -3.284555 2.625569 H 1.798604 -3.482027 4.006593 Methylamine-30water-NPT-pos-1_08128 FINAL SINGLE POINT ENERGY -95.739489955210 Magnitude (Debye) : 1.45174 N 2.583578 -1.582935 3.799282 H 2.413663 -0.822595 3.138956 H 2.028395 -1.404576 4.604970 C 2.092803 -2.887639 3.176415 H 1.183586 -2.744088 2.511584 H 2.935712 -3.314531 2.640900 H 1.769829 -3.459639 3.994226 Methylamine-30water-NPT-pos-1_08129 FINAL SINGLE POINT ENERGY -95.739259178346 Magnitude (Debye) : 1.46099 N 2.579282 -1.584477 3.808778 H 2.425178 -0.822477 3.119428 H 2.039445 -1.389710 4.609999 C 2.087609 -2.885647 3.176019 H 1.205043 -2.730786 2.523555 H 2.927416 -3.346451 2.655424 H 1.739302 -3.448371 3.991019 Methylamine-30water-NPT-pos-1_08130 FINAL SINGLE POINT ENERGY -95.739313734096 Magnitude (Debye) : 1.46639 N 2.574766 -1.586269 3.816605 H 2.439520 -0.828500 3.105523 H 2.042535 -1.373391 4.623330 C 2.082613 -2.882108 3.175491 H 1.232696 -2.715427 2.536514 H 2.916732 -3.378707 2.669915 H 1.707009 -3.448332 3.997238 Methylamine-30water-NPT-pos-1_08131 FINAL SINGLE POINT ENERGY -95.738820003181 Magnitude (Debye) : 1.45921 N 2.570140 -1.588186 3.822670 H 2.456520 -0.842136 3.100006 H 2.038310 -1.356217 4.642557 C 2.078196 -2.877519 3.175721 H 1.259162 -2.696855 2.544353 H 2.903297 -3.409649 2.685147 H 1.674773 -3.456283 4.008606 Methylamine-30water-NPT-pos-1_08132 FINAL SINGLE POINT ENERGY -95.737953629735 Magnitude (Debye) : 1.43607 N 2.565390 -1.590211 3.827370 H 2.475444 -0.862088 3.102928 H 2.029933 -1.339858 4.661554 C 2.074624 -2.872497 3.177689 H 1.277079 -2.673885 2.541195 H 2.887195 -3.437780 2.701637 H 1.645144 -3.467554 4.019108 Methylamine-30water-NPT-pos-1_08133 FINAL SINGLE POINT ENERGY -95.737738913474 Magnitude (Debye) : 1.39864 N 2.560504 -1.592479 3.831355 H 2.495307 -0.884544 3.111606 H 2.020922 -1.326237 4.673935 C 2.071814 -2.867548 3.182014 H 1.283255 -2.646276 2.524562 H 2.869071 -3.461921 2.719468 H 1.620160 -3.477824 4.023639 Methylamine-30water-NPT-pos-1_08134 FINAL SINGLE POINT ENERGY -95.738051721786 Magnitude (Debye) : 1.35159 N 2.555540 -1.595269 3.835298 H 2.515235 -0.903989 3.121234 H 2.013621 -1.316745 4.675602 C 2.069209 -2.862913 3.188686 H 1.280834 -2.615549 2.497322 H 2.850095 -3.481315 2.738227 H 1.600743 -3.483977 4.019226 Methylamine-30water-NPT-pos-1_08135 FINAL SINGLE POINT ENERGY -95.738448618947 Magnitude (Debye) : 1.30271 N 2.550626 -1.598894 3.839672 H 2.534800 -0.915161 3.126775 H 2.008572 -1.311797 4.665761 C 2.066025 -2.858567 3.197188 H 1.276671 -2.584621 2.465942 H 2.831812 -3.495626 2.757090 H 1.586533 -3.484406 4.005328 Methylamine-30water-NPT-pos-1_08136 FINAL SINGLE POINT ENERGY -95.738679735456 Magnitude (Debye) : 1.26252 N 2.545964 -1.603506 3.844529 H 2.554081 -0.915901 3.125941 H 2.004346 -1.310621 4.647070 C 2.061616 -2.854321 3.206756 H 1.277248 -2.556646 2.437166 H 2.815899 -3.504848 2.775040 H 1.575890 -3.479157 3.983816 Methylamine-30water-NPT-pos-1_08137 FINAL SINGLE POINT ENERGY -95.738180766965 Magnitude (Debye) : 1.24127 N 2.541858 -1.609005 3.849444 H 2.573307 -0.908579 3.120810 H 1.997729 -1.311271 4.625111 C 2.055679 -2.849913 3.216559 H 1.286639 -2.534142 2.415997 H 2.803853 -3.509142 2.791153 H 1.565932 -3.470023 3.958775 Methylamine-30water-NPT-pos-1_08138 FINAL SINGLE POINT ENERGY -95.737360971179 Magnitude (Debye) : 1.24494 N 2.538683 -1.615112 3.853768 H 2.592445 -0.898476 3.116219 H 1.984744 -1.311162 4.606531 C 2.048279 -2.845089 3.225792 H 1.306246 -2.518627 2.405107 H 2.796670 -3.508669 2.804888 H 1.552847 -3.460277 3.935821 Methylamine-30water-NPT-pos-1_08139 FINAL SINGLE POINT ENERGY -95.737788851064 Magnitude (Debye) : 1.27257 N 2.536725 -1.621484 3.857071 H 2.611112 -0.890926 3.116810 H 1.962935 -1.308367 4.595599 C 2.039758 -2.839698 3.233798 H 1.335070 -2.510479 2.404725 H 2.794602 -3.503522 2.816282 H 1.532899 -3.453552 3.920428 Methylamine-30water-NPT-pos-1_08140 FINAL SINGLE POINT ENERGY -95.739562691241 Magnitude (Debye) : 1.31624 N 2.535988 -1.627742 3.859440 H 2.628767 -0.889458 3.125185 H 1.933580 -1.302909 4.591496 C 2.030562 -2.833841 3.240261 H 1.369877 -2.508836 2.412484 H 2.797102 -3.493808 2.825998 H 1.504183 -3.451801 3.915482 Methylamine-30water-NPT-pos-1_08141 FINAL SINGLE POINT ENERGY -95.740552438730 Magnitude (Debye) : 1.36388 N 2.536196 -1.633543 3.861426 H 2.644964 -0.895133 3.141361 H 1.901386 -1.296614 4.589425 C 2.021111 -2.827967 3.245374 H 1.405356 -2.511547 2.423226 H 2.802995 -3.479868 2.835170 H 1.467972 -3.453847 3.919827 Methylamine-30water-NPT-pos-1_08142 FINAL SINGLE POINT ENERGY -95.739511881795 Magnitude (Debye) : 1.40366 N 2.536947 -1.638686 3.863786 H 2.659617 -0.906469 3.162840 H 1.872033 -1.291751 4.584125 C 2.011768 -2.822775 3.249770 H 1.434851 -2.515453 2.429495 H 2.810811 -3.462484 2.845102 H 1.428217 -3.456090 3.929284 Methylamine-30water-NPT-pos-1_08143 FINAL SINGLE POINT ENERGY -95.738020011364 Magnitude (Debye) : 1.42768 N 2.537843 -1.643186 3.867249 H 2.673172 -0.919770 3.185094 H 1.849945 -1.289859 4.572351 C 2.002798 -2.818931 3.254170 H 1.452475 -2.517456 2.424029 H 2.819109 -3.442956 2.856893 H 1.389697 -3.454556 3.938990 Methylamine-30water-NPT-pos-1_08144 FINAL SINGLE POINT ENERGY -95.738048248726 Magnitude (Debye) : 1.43344 N 2.538554 -1.647224 3.872339 H 2.686537 -0.930305 3.202792 H 1.837198 -1.291243 4.553632 C 1.994235 -2.816784 3.258902 H 1.456126 -2.516209 2.404191 H 2.826667 -3.423012 2.871141 H 1.356396 -3.446429 3.945106 Methylamine-30water-NPT-pos-1_08145 FINAL SINGLE POINT ENERGY -95.739141550727 Magnitude (Debye) : 1.42383 N 2.538873 -1.650996 3.879209 H 2.700639 -0.934677 3.212067 H 1.833110 -1.294824 4.530212 C 1.985846 -2.816264 3.263678 H 1.448501 -2.512834 2.374221 H 2.832553 -3.404634 2.887819 H 1.330714 -3.430614 3.945505 Methylamine-30water-NPT-pos-1_08146 FINAL SINGLE POINT ENERGY -95.739425401520 Magnitude (Debye) : 1.40682 N 2.538808 -1.654563 3.887538 H 2.715777 -0.933145 3.212646 H 1.834205 -1.298178 4.506646 C 1.977342 -2.817003 3.267831 H 1.434858 -2.509778 2.342386 H 2.836142 -3.389856 2.906350 H 1.313192 -3.407798 3.939952 Methylamine-30water-NPT-pos-1_08147 FINAL SINGLE POINT ENERGY -95.738204279222 Magnitude (Debye) : 1.39313 N 2.538582 -1.657839 3.896638 H 2.731367 -0.929503 3.207795 H 1.835012 -1.297963 4.488722 C 1.968605 -2.818502 3.270668 H 1.420292 -2.509291 2.316632 H 2.837078 -3.380553 2.925829 H 1.302422 -3.380350 3.930132 Methylamine-30water-NPT-pos-1_08148 FINAL SINGLE POINT ENERGY -95.736817546030 Magnitude (Debye) : 1.39193 N 2.538462 -1.660681 3.905772 H 2.746287 -0.928649 3.202186 H 1.830531 -1.291192 4.481144 C 1.959765 -2.820232 3.271641 H 1.408500 -2.512693 2.302328 H 2.835157 -3.378192 2.945264 H 1.295140 -3.352022 3.919464 Methylamine-30water-NPT-pos-1_08149 FINAL SINGLE POINT ENERGY -95.736914949520 Magnitude (Debye) : 1.40726 N 2.538491 -1.662913 3.914476 H 2.759399 -0.934223 3.199740 H 1.819648 -1.277035 4.484861 C 1.951142 -2.821703 3.270406 H 1.401586 -2.520260 2.301801 H 2.830189 -3.383629 2.963797 H 1.286926 -3.327166 3.912346 Methylamine-30water-NPT-pos-1_08150 FINAL SINGLE POINT ENERGY -95.738705237876 Magnitude (Debye) : 1.43645 N 2.538389 -1.664354 3.922671 H 2.769931 -0.947514 3.202507 H 1.806143 -1.257515 4.496656 C 1.943091 -2.822590 3.266922 H 1.400115 -2.531273 2.314406 H 2.821896 -3.397001 2.980842 H 1.273966 -3.309269 3.912471 Methylamine-30water-NPT-pos-1_08151 FINAL SINGLE POINT ENERGY -95.740865745948 Magnitude (Debye) : 1.47087 N 2.537731 -1.664914 3.930529 H 2.777706 -0.967297 3.210316 H 1.796053 -1.236265 4.511545 C 1.935841 -2.822862 3.261627 H 1.403014 -2.544078 2.336482 H 2.809914 -3.417749 2.996141 H 1.255249 -3.299425 3.920782 Methylamine-30water-NPT-pos-1_08152 FINAL SINGLE POINT ENERGY -95.741582563213 Magnitude (Debye) : 1.49869 N 2.536157 -1.664689 3.938297 H 2.783231 -0.990141 3.220830 H 1.794475 -1.216807 4.525308 C 1.929460 -2.822808 3.255494 H 1.407420 -2.556140 2.361307 H 2.793857 -3.444693 3.009709 H 1.233224 -3.296081 3.934819 Methylamine-30water-NPT-pos-1_08153 FINAL SINGLE POINT ENERGY -95.740709656564 Magnitude (Debye) : 1.50986 N 2.533463 -1.663957 3.946166 H 2.787578 -1.011261 3.230166 H 1.803935 -1.201524 4.535657 C 1.923957 -2.822888 3.249835 H 1.408991 -2.564386 2.379922 H 2.773443 -3.476152 3.021698 H 1.212176 -3.296271 3.950136 Methylamine-30water-NPT-pos-1_08154 FINAL SINGLE POINT ENERGY -95.740318186671 Magnitude (Debye) : 1.50000 N 2.529649 -1.663084 3.954154 H 2.791886 -1.026159 3.234453 H 1.823968 -1.191235 4.542504 C 1.919309 -2.823530 3.245875 H 1.403644 -2.566198 2.384298 H 2.748646 -3.510120 3.032224 H 1.196025 -3.297059 3.962327 Methylamine-30water-NPT-pos-1_08155 FINAL SINGLE POINT ENERGY -95.741266747156 Magnitude (Debye) : 1.47025 N 2.524964 -1.662396 3.961978 H 2.796579 -1.032656 3.232046 H 1.851206 -1.185008 4.547946 C 1.915323 -2.824939 3.244253 H 1.390475 -2.560873 2.372195 H 2.719862 -3.544503 3.041248 H 1.187047 -3.296313 3.968287 Methylamine-30water-NPT-pos-1_08156 FINAL SINGLE POINT ENERGY -95.741599297997 Magnitude (Debye) : 1.42544 N 2.519917 -1.662111 3.969023 H 2.800888 -1.031801 3.224732 H 1.880026 -1.180297 4.555923 C 1.911567 -2.827037 3.244851 H 1.372881 -2.550144 2.348836 H 2.688008 -3.577374 3.048528 H 1.185498 -3.292934 3.966721 Methylamine-30water-NPT-pos-1_08157 FINAL SINGLE POINT ENERGY -95.740136041769 Magnitude (Debye) : 1.37366 N 2.515123 -1.662346 3.974534 H 2.803203 -1.026790 3.216667 H 1.904395 -1.173960 4.570881 C 1.907559 -2.829543 3.247083 H 1.356354 -2.537070 2.323156 H 2.654525 -3.607174 3.053672 H 1.189623 -3.286907 3.958285 Methylamine-30water-NPT-pos-1_08158 FINAL SINGLE POINT ENERGY -95.737902326854 Magnitude (Debye) : 1.32552 N 2.511029 -1.663081 3.977956 H 2.801888 -1.021038 3.212175 H 1.920874 -1.164478 4.595077 C 1.902981 -2.832080 3.250240 H 1.345700 -2.524602 2.303252 H 2.621237 -3.632789 3.056238 H 1.195823 -3.279267 3.945537 Methylamine-30water-NPT-pos-1_08159 FINAL SINGLE POINT ENERGY -95.735959192964 Magnitude (Debye) : 1.29085 N 2.507724 -1.664119 3.979194 H 2.795913 -1.016852 3.214108 H 1.930394 -1.153721 4.626458 C 1.897760 -2.834246 3.253668 H 1.343819 -2.514852 2.294360 H 2.590126 -3.653532 3.055862 H 1.199169 -3.271893 3.932518 Methylamine-30water-NPT-pos-1_08160 FINAL SINGLE POINT ENERGY -95.734975654488 Magnitude (Debye) : 1.27469 N 2.505022 -1.665185 3.978598 H 2.785132 -1.014879 3.223136 H 1.936756 -1.146088 4.659621 C 1.892011 -2.835703 3.256879 H 1.351580 -2.508899 2.298573 H 2.563032 -3.669080 3.052422 H 1.194666 -3.266872 3.923593 Methylamine-30water-NPT-pos-1_08161 FINAL SINGLE POINT ENERGY -95.735363914784 Magnitude (Debye) : 1.27566 N 2.502650 -1.666109 3.976767 H 2.770298 -1.014011 3.237631 H 1.943784 -1.146083 4.688716 C 1.885893 -2.836289 3.259702 H 1.367960 -2.506732 2.314955 H 2.541372 -3.679355 3.046190 H 1.179306 -3.265385 3.921529 Methylamine-30water-NPT-pos-1_08162 FINAL SINGLE POINT ENERGY -95.736395998719 Magnitude (Debye) : 1.28725 N 2.500367 -1.666923 3.974339 H 2.752849 -1.011608 3.254016 H 1.953714 -1.156643 4.709620 C 1.879490 -2.836099 3.262394 H 1.390098 -2.507154 2.339484 H 2.525938 -3.684409 3.037914 H 1.153736 -3.266822 3.925977 Methylamine-30water-NPT-pos-1_08163 FINAL SINGLE POINT ENERGY -95.736833727078 Magnitude (Debye) : 1.30085 N 2.498028 -1.667837 3.971844 H 2.734410 -1.004366 3.267896 H 1.966834 -1.178586 4.720878 C 1.872822 -2.835470 3.265621 H 1.413440 -2.507751 2.365061 H 2.516874 -3.684373 3.028764 H 1.121953 -3.269040 3.933823 Methylamine-30water-NPT-pos-1_08164 FINAL SINGLE POINT ENERGY -95.736757124866 Magnitude (Debye) : 1.30916 N 2.495646 -1.669124 3.969532 H 2.716051 -0.990022 3.276061 H 1.981564 -1.210570 4.724059 C 1.865940 -2.834852 3.270233 H 1.432555 -2.505313 2.382697 H 2.513773 -3.679480 3.020150 H 1.089354 -3.269501 3.941004 Methylamine-30water-NPT-pos-1_08165 FINAL SINGLE POINT ENERGY -95.737292137183 Magnitude (Debye) : 1.30850 N 2.493441 -1.670982 3.967257 H 2.697732 -0.969070 3.278315 H 1.994680 -1.249290 4.723793 C 1.858902 -2.834622 3.276854 H 1.443212 -2.497278 2.385251 H 2.515838 -3.670108 3.013452 H 1.060780 -3.266271 3.944173 Methylamine-30water-NPT-pos-1_08166 FINAL SINGLE POINT ENERGY -95.738521325222 Magnitude (Debye) : 1.29931 N 2.491774 -1.673465 3.964540 H 2.678494 -0.944889 3.277465 H 2.002074 -1.290307 4.726816 C 1.851657 -2.834878 3.285444 H 1.444630 -2.483633 2.372194 H 2.521989 -3.656795 3.009752 H 1.039429 -3.258439 3.941513 Methylamine-30water-NPT-pos-1_08167 FINAL SINGLE POINT ENERGY -95.739526914824 Magnitude (Debye) : 1.28648 N 2.490951 -1.676461 3.960897 H 2.657161 -0.922053 3.277532 H 2.000711 -1.329905 4.738859 C 1.844066 -2.835407 3.295238 H 1.439403 -2.467224 2.350078 H 2.530971 -3.640248 3.009687 H 1.026396 -3.246207 3.932959 Methylamine-30water-NPT-pos-1_08168 FINAL SINGLE POINT ENERGY -95.739433885874 Magnitude (Debye) : 1.27859 N 2.490998 -1.679697 3.956258 H 2.632913 -0.904362 3.281844 H 1.991005 -1.366897 4.760511 C 1.836077 -2.835806 3.305122 H 1.431258 -2.452043 2.328067 H 2.541464 -3.621367 3.013439 H 1.020513 -3.230854 3.920198 Methylamine-30water-NPT-pos-1_08169 FINAL SINGLE POINT ENERGY -95.737812927590 Magnitude (Debye) : 1.28390 N 2.491640 -1.682861 3.951091 H 2.605494 -0.893690 3.291999 H 1.977042 -1.402277 4.786485 C 1.827855 -2.835649 3.313999 H 1.423250 -2.441506 2.313753 H 2.552215 -3.601294 3.020827 H 1.018431 -3.214623 3.906493 Methylamine-30water-NPT-pos-1_08170 FINAL SINGLE POINT ENERGY -95.735546525870 Magnitude (Debye) : 1.30639 N 2.492478 -1.685772 3.946161 H 2.575146 -0.889585 3.307571 H 1.964239 -1.437274 4.809271 C 1.819771 -2.834572 3.320979 H 1.417221 -2.437721 2.311597 H 2.562134 -3.581425 3.031428 H 1.015343 -3.200325 3.896046 Methylamine-30water-NPT-pos-1_08171 FINAL SINGLE POINT ENERGY -95.734425144951 Magnitude (Debye) : 1.34499 N 2.493157 -1.688461 3.942232 H 2.542402 -0.889385 3.326322 H 1.957041 -1.472165 4.822977 C 1.812231 -2.832359 3.325496 H 1.413830 -2.441365 2.322810 H 2.570338 -3.563352 3.044684 H 1.006850 -3.190452 3.892617 Methylamine-30water-NPT-pos-1_08172 FINAL SINGLE POINT ENERGY -95.735174965161 Magnitude (Debye) : 1.39392 N 2.493458 -1.691127 3.939872 H 2.507797 -0.888996 3.344956 H 1.957899 -1.506224 4.825048 C 1.805464 -2.829027 3.327442 H 1.412604 -2.451710 2.345442 H 2.576144 -3.548744 3.059993 H 0.991512 -3.186076 3.897772 Methylamine-30water-NPT-pos-1_08173 FINAL SINGLE POINT ENERGY -95.736433211706 Magnitude (Debye) : 1.44361 N 2.493326 -1.693989 3.939324 H 2.471667 -0.884622 3.360523 H 1.967019 -1.538067 4.816695 C 1.799435 -2.824878 3.327241 H 1.411877 -2.466638 2.374309 H 2.579012 -3.539160 3.076788 H 0.971998 -3.186398 3.910139 Methylamine-30water-NPT-pos-1_08174 FINAL SINGLE POINT ENERGY -95.736251199192 Magnitude (Debye) : 1.48428 N 2.492876 -1.697122 3.940396 H 2.434214 -0.874934 3.371969 H 1.982332 -1.566022 4.802968 C 1.793988 -2.820448 3.325782 H 1.408776 -2.482819 2.401161 H 2.578458 -3.535795 3.094554 H 0.953558 -3.189398 3.926400 Methylamine-30water-NPT-pos-1_08175 FINAL SINGLE POINT ENERGY -95.734797325902 Magnitude (Debye) : 1.51071 N 2.492344 -1.700378 3.942453 H 2.395846 -0.861956 3.380637 H 1.999815 -1.588488 4.792201 C 1.789023 -2.816363 3.324152 H 1.399831 -2.496507 2.416435 H 2.573974 -3.539242 3.112785 H 0.941395 -3.192870 3.942948 Methylamine-30water-NPT-pos-1_08176 FINAL SINGLE POINT ENERGY -95.734745989482 Magnitude (Debye) : 1.52414 N 2.491965 -1.703457 3.944653 H 2.357408 -0.849761 3.389261 H 2.014980 -1.604399 4.793442 C 1.784488 -2.813120 3.323181 H 1.382791 -2.505257 2.413743 H 2.565022 -3.549341 3.130883 H 0.938903 -3.195079 3.956988 Methylamine-30water-NPT-pos-1_08177 FINAL SINGLE POINT ENERGY -95.737067972597 Magnitude (Debye) : 1.53043 N 2.491773 -1.706028 3.946406 H 2.320029 -0.842249 3.400450 H 2.025727 -1.613748 4.811303 C 1.780240 -2.810920 3.323021 H 1.358665 -2.509396 2.394395 H 2.551150 -3.565203 3.148077 H 0.947033 -3.195010 3.966976 Methylamine-30water-NPT-pos-1_08178 FINAL SINGLE POINT ENERGY -95.739232424235 Magnitude (Debye) : 1.53654 N 2.491519 -1.707836 3.947711 H 2.284799 -0.841605 3.415725 H 2.034033 -1.617708 4.842397 C 1.776047 -2.809701 3.323206 H 1.331528 -2.511424 2.366500 H 2.532198 -3.585400 3.163452 H 0.964268 -3.192441 3.972794 Methylamine-30water-NPT-pos-1_08179 FINAL SINGLE POINT ENERGY -95.739193701149 Magnitude (Debye) : 1.54691 N 2.490835 -1.708784 3.949021 H 2.252460 -0.847732 3.435136 H 2.044160 -1.618151 4.877886 C 1.771744 -2.809279 3.323051 H 1.306288 -2.514132 2.339846 H 2.508492 -3.608230 3.176067 H 0.986858 -3.187962 3.975832 Methylamine-30water-NPT-pos-1_08180 FINAL SINGLE POINT ENERGY -95.737648321233 Magnitude (Debye) : 1.56141 N 2.489461 -1.708959 3.950885 H 2.223211 -0.858301 3.457307 H 2.059778 -1.617065 4.908767 C 1.767335 -2.809455 3.321958 H 1.286848 -2.519388 2.322068 H 2.480932 -3.631971 3.185078 H 1.009404 -3.182846 3.978820 Methylamine-30water-NPT-pos-1_08181 FINAL SINGLE POINT ENERGY -95.736633240905 Magnitude (Debye) : 1.57604 N 2.487337 -1.708611 3.953704 H 2.196641 -0.869329 3.479826 H 2.082632 -1.616230 4.929036 C 1.762949 -2.810059 3.319546 H 1.275452 -2.527870 2.317471 H 2.450930 -3.655088 3.189849 H 1.026153 -3.178590 3.985020 Methylamine-30water-NPT-pos-1_08182 FINAL SINGLE POINT ENERGY -95.737436283002 Magnitude (Debye) : 1.58476 N 2.484581 -1.708064 3.957627 H 2.171983 -0.876476 3.500061 H 2.112468 -1.617075 4.936599 C 1.758700 -2.811018 3.315772 H 1.272596 -2.539156 2.326984 H 2.420227 -3.676373 3.190056 H 1.033008 -3.176087 3.996637 Methylamine-30water-NPT-pos-1_08183 FINAL SINGLE POINT ENERGY -95.739106296857 Magnitude (Debye) : 1.58199 N 2.481418 -1.707586 3.962482 H 2.148745 -0.876941 3.516268 H 2.147322 -1.620584 4.933442 C 1.754588 -2.812406 3.311052 H 1.276977 -2.551813 2.348154 H 2.390651 -3.695003 3.185779 H 1.029186 -3.174941 4.013272 Methylamine-30water-NPT-pos-1_08184 FINAL SINGLE POINT ENERGY -95.739043154509 Magnitude (Debye) : 1.56556 N 2.478099 -1.707282 3.967732 H 2.127327 -0.870906 3.528397 H 2.183913 -1.627208 4.925588 C 1.750537 -2.814446 3.306284 H 1.285382 -2.563440 2.374964 H 2.363895 -3.710529 3.177527 H 1.017117 -3.173626 4.031839 Methylamine-30water-NPT-pos-1_08185 FINAL SINGLE POINT ENERGY -95.736557396712 Magnitude (Debye) : 1.53831 N 2.474839 -1.707110 3.972560 H 2.109021 -0.861278 3.537947 H 2.218377 -1.636896 4.921990 C 1.746525 -2.817415 3.302688 H 1.292915 -2.570859 2.398272 H 2.341364 -3.722810 3.166161 H 1.000780 -3.170363 4.048013 Methylamine-30water-NPT-pos-1_08186 FINAL SINGLE POINT ENERGY -95.734756848654 Magnitude (Debye) : 1.50680 N 2.471757 -1.706958 3.976193 H 2.095324 -0.851965 3.547090 H 2.247663 -1.649397 4.930689 C 1.742605 -2.821524 3.301430 H 1.294475 -2.570922 2.408619 H 2.324085 -3.731913 3.152723 H 0.983979 -3.163937 4.057911 Methylamine-30water-NPT-pos-1_08187 FINAL SINGLE POINT ENERGY -95.736007396794 Magnitude (Debye) : 1.47814 N 2.468848 -1.706735 3.978355 H 2.087145 -0.846091 3.557756 H 2.270811 -1.664632 4.953188 C 1.738735 -2.826767 3.303079 H 1.287690 -2.562113 2.401830 H 2.312641 -3.737979 3.138226 H 0.969337 -3.154024 4.059092 Methylamine-30water-NPT-pos-1_08188 FINAL SINGLE POINT ENERGY -95.738031738119 Magnitude (Debye) : 1.45735 N 2.466032 -1.706444 3.979407 H 2.084352 -0.844939 3.571037 H 2.288709 -1.682619 4.982940 C 1.734666 -2.832837 3.307302 H 1.274692 -2.545672 2.382352 H 2.307126 -3.741089 3.123528 H 0.957900 -3.141207 4.050949 Methylamine-30water-NPT-pos-1_08189 FINAL SINGLE POINT ENERGY -95.738205562528 Magnitude (Debye) : 1.44587 N 2.463262 -1.706234 3.980032 H 2.085691 -0.847633 3.586933 H 2.302716 -1.703072 5.010014 C 1.730097 -2.839212 3.313147 H 1.260365 -2.524869 2.359802 H 2.307143 -3.741176 3.109326 H 0.949015 -3.126857 4.034800 Methylamine-30water-NPT-pos-1_08190 FINAL SINGLE POINT ENERGY -95.736865852233 Magnitude (Debye) : 1.44173 N 2.460566 -1.706397 3.980857 H 2.089012 -0.851427 3.604444 H 2.313800 -1.725280 5.026230 C 1.724910 -2.845298 3.319513 H 1.249455 -2.503352 2.343340 H 2.311855 -3.738039 3.096242 H 0.940392 -3.112959 4.013734 Methylamine-30water-NPT-pos-1_08191 FINAL SINGLE POINT ENERGY -95.735985669333 Magnitude (Debye) : 1.44119 N 2.458020 -1.707288 3.982277 H 2.091839 -0.852719 3.622059 H 2.322417 -1.748307 5.027417 C 1.719245 -2.850546 3.325437 H 1.245148 -2.484082 2.338900 H 2.320107 -3.731465 3.084896 H 0.928615 -3.101792 3.991992 Methylamine-30water-NPT-pos-1_08192 FINAL SINGLE POINT ENERGY -95.736948683017 Magnitude (Debye) : 1.44096 N 2.455691 -1.709191 3.984381 H 2.092226 -0.848834 3.638572 H 2.328620 -1.771230 5.013928 C 1.713397 -2.854531 3.330241 H 1.248851 -2.468949 2.348806 H 2.330593 -3.721423 3.075928 H 0.910489 -3.095388 3.973644 Methylamine-30water-NPT-pos-1_08193 FINAL SINGLE POINT ENERGY -95.739054051679 Magnitude (Debye) : 1.43950 N 2.453595 -1.712175 3.986911 H 2.089499 -0.839726 3.653775 H 2.332122 -1.793393 4.990752 C 1.707632 -2.857002 3.333661 H 1.260289 -2.458626 2.372005 H 2.342039 -3.708253 3.069964 H 0.885029 -3.094913 3.960929 Methylamine-30water-NPT-pos-1_08194 FINAL SINGLE POINT ENERGY -95.740027035269 Magnitude (Debye) : 1.43685 N 2.451699 -1.716061 3.989292 H 2.084313 -0.828195 3.668472 H 2.332344 -1.814635 4.967099 C 1.702060 -2.857926 3.335914 H 1.277524 -2.452402 2.404121 H 2.353379 -3.692763 3.067534 H 0.854657 -3.100348 3.953454 Methylamine-30water-NPT-pos-1_08195 FINAL SINGLE POINT ENERGY -95.738942500595 Magnitude (Debye) : 1.43379 N 2.449951 -1.720511 3.990847 H 2.077962 -0.818386 3.683848 H 2.328650 -1.835291 4.953817 C 1.696686 -2.857476 3.337635 H 1.296987 -2.447996 2.437479 H 2.363857 -3.676195 3.068980 H 0.824377 -3.110698 3.948977 Methylamine-30water-NPT-pos-1_08196 FINAL SINGLE POINT ENERGY -95.737460648809 Magnitude (Debye) : 1.43203 N 2.448298 -1.725207 3.991232 H 2.071553 -0.813832 3.700809 H 2.320948 -1.855617 4.957511 C 1.691533 -2.855989 3.339687 H 1.314013 -2.441834 2.462111 H 2.373040 -3.660057 3.074371 H 0.799668 -3.124480 3.944903 Methylamine-30water-NPT-pos-1_08197 FINAL SINGLE POINT ENERGY -95.737385891801 Magnitude (Debye) : 1.43470 N 2.446659 -1.729991 3.990788 H 2.065491 -0.816195 3.719624 H 2.310297 -1.874967 4.975683 C 1.686650 -2.853810 3.342785 H 1.324543 -2.430617 2.469339 H 2.380710 -3.645853 3.083445 H 0.784694 -3.140136 3.939334 Methylamine-30water-NPT-pos-1_08198 FINAL SINGLE POINT ENERGY -95.738448113662 Magnitude (Debye) : 1.44465 N 2.444936 -1.734897 3.990342 H 2.059358 -0.824867 3.739864 H 2.298715 -1.891820 4.999111 C 1.682009 -2.851068 3.347045 H 1.327405 -2.413940 2.457057 H 2.386697 -3.634788 3.095578 H 0.781400 -3.156283 3.931477 Methylamine-30water-NPT-pos-1_08199 FINAL SINGLE POINT ENERGY -95.739038833150 Magnitude (Debye) : 1.46218 N 2.443045 -1.740078 3.990733 H 2.052076 -0.837268 3.760526 H 2.288380 -1.904652 5.018131 C 1.677507 -2.847603 3.351849 H 1.324738 -2.395189 2.431212 H 2.390743 -3.627548 3.109850 H 0.789239 -3.171916 3.921742 Methylamine-30water-NPT-pos-1_08200 FINAL SINGLE POINT ENERGY -95.738643639725 Magnitude (Debye) : 1.48473 N 2.440936 -1.745698 3.992532 H 2.042318 -0.849795 3.780357 H 2.281010 -1.912622 5.026454 C 1.673128 -2.843132 3.356215 H 1.320048 -2.379420 2.401525 H 2.392464 -3.624218 3.125191 H 0.805241 -3.186605 3.911739 Methylamine-30water-NPT-pos-1_08201 FINAL SINGLE POINT ENERGY -95.738195567357 Magnitude (Debye) : 1.50765 N 2.438582 -1.751827 3.995966 H 2.029132 -0.859346 3.798262 H 2.277612 -1.915811 5.022148 C 1.669053 -2.837462 3.359209 H 1.316332 -2.370896 2.376735 H 2.391432 -3.624363 3.140531 H 0.824539 -3.200587 3.904051 Methylamine-30water-NPT-pos-1_08202 FINAL SINGLE POINT ENERGY -95.738559207292 Magnitude (Debye) : 1.52523 N 2.435945 -1.758336 4.000908 H 2.012585 -0.864798 3.813640 H 2.278395 -1.915230 5.007692 C 1.665596 -2.830575 3.360164 H 1.315400 -2.372044 2.362587 H 2.387323 -3.627194 3.154900 H 0.841670 -3.214522 3.901528 Methylamine-30water-NPT-pos-1_08203 FINAL SINGLE POINT ENERGY -95.739595156997 Magnitude (Debye) : 1.53221 N 2.432975 -1.764878 4.006894 H 1.993963 -0.867410 3.826434 H 2.282767 -1.912729 4.989817 C 1.663021 -2.822678 3.358803 H 1.317846 -2.383361 2.361509 H 2.380055 -3.631789 3.167477 H 0.852656 -3.228743 3.906054 Methylamine-30water-NPT-pos-1_08204 FINAL SINGLE POINT ENERGY -95.740563086822 Magnitude (Debye) : 1.52577 N 2.429625 -1.770977 4.013205 H 1.975335 -0.869837 3.836956 H 2.289536 -1.910678 4.978301 C 1.661389 -2.814234 3.355316 H 1.323085 -2.403501 2.372551 H 2.369860 -3.637283 3.177641 H 0.856713 -3.242399 3.917443 Methylamine-30water-NPT-pos-1_08205 FINAL SINGLE POINT ENERGY -95.740992989871 Magnitude (Debye) : 1.50705 N 2.425862 -1.776189 4.019159 H 1.958778 -0.874601 3.845674 H 2.297514 -1.911222 4.981965 C 1.660582 -2.805933 3.350381 H 1.329286 -2.429332 2.391126 H 2.357297 -3.643012 3.184999 H 0.856114 -3.253330 3.933396 Methylamine-30water-NPT-pos-1_08206 FINAL SINGLE POINT ENERGY -95.740384008976 Magnitude (Debye) : 1.48101 N 2.421664 -1.780246 4.024537 H 1.945735 -0.882946 3.853096 H 2.306295 -1.915337 5.002683 C 1.660449 -2.798591 3.345072 H 1.333391 -2.456201 2.409006 H 2.343211 -3.648589 3.189392 H 0.854442 -3.258882 3.950569 Methylamine-30water-NPT-pos-1_08207 FINAL SINGLE POINT ENERGY -95.738897003604 Magnitude (Debye) : 1.45463 N 2.417030 -1.783111 4.029703 H 1.936673 -0.894358 3.859680 H 2.316242 -1.922597 5.033601 C 1.660910 -2.792965 3.340595 H 1.331757 -2.478983 2.416186 H 2.328665 -3.653916 3.190848 H 0.854798 -3.256905 3.965789 Methylamine-30water-NPT-pos-1_08208 FINAL SINGLE POINT ENERGY -95.738137264364 Magnitude (Debye) : 1.43413 N 2.412044 -1.784929 4.035262 H 1.931072 -0.906652 3.865759 H 2.327703 -1.931833 5.064050 C 1.661886 -2.789523 3.337788 H 1.322025 -2.494190 2.406149 H 2.314825 -3.659110 3.189491 H 0.858843 -3.246364 3.976808 Methylamine-30water-NPT-pos-1_08209 FINAL SINGLE POINT ENERGY -95.738457294791 Magnitude (Debye) : 1.42239 N 2.406883 -1.785932 4.041684 H 1.927711 -0.916601 3.871509 H 2.340485 -1.941866 5.085059 C 1.663168 -2.788319 3.336656 H 1.305105 -2.501559 2.381092 H 2.302794 -3.664352 3.185469 H 0.866513 -3.227521 3.982625 Methylamine-30water-NPT-pos-1_08210 FINAL SINGLE POINT ENERGY -95.738732649409 Magnitude (Debye) : 1.41792 N 2.401779 -1.786357 4.049145 H 1.925278 -0.921111 3.877052 H 2.353869 -1.951854 5.091781 C 1.664460 -2.789072 3.336487 H 1.284850 -2.503230 2.350454 H 2.293434 -3.669727 3.178965 H 0.876063 -3.201922 3.983604 Methylamine-30water-NPT-pos-1_08211 FINAL SINGLE POINT ENERGY -95.738505226328 Magnitude (Debye) : 1.41553 N 2.396946 -1.786340 4.057508 H 1.923107 -0.918633 3.882644 H 2.366844 -1.961440 5.083980 C 1.665558 -2.791362 3.336366 H 1.265876 -2.501807 2.324802 H 2.287224 -3.675109 3.170283 H 0.884349 -3.172202 3.981404 Methylamine-30water-NPT-pos-1_08212 FINAL SINGLE POINT ENERGY -95.737944623560 Magnitude (Debye) : 1.40890 N 2.392524 -1.785863 4.066319 H 1.921589 -0.909974 3.888812 H 2.378352 -1.970884 5.066049 C 1.666434 -2.794759 3.335546 H 1.251913 -2.499252 2.311759 H 2.284186 -3.680136 3.159944 H 0.887528 -3.141627 3.978528 Methylamine-30water-NPT-pos-1_08213 FINAL SINGLE POINT ENERGY -95.737377793095 Magnitude (Debye) : 1.39424 N 2.388562 -1.784767 4.074838 H 1.921909 -0.897878 3.896282 H 2.387536 -1.981184 5.046608 C 1.667181 -2.798886 3.333600 H 1.245234 -2.496629 2.314958 H 2.283923 -3.684295 3.148713 H 0.882432 -3.113322 3.977283 Methylamine-30water-NPT-pos-1_08214 FINAL SINGLE POINT ENERGY -95.737574822720 Magnitude (Debye) : 1.37190 N 2.385042 -1.782859 4.082209 H 1.925301 -0.885691 3.905748 H 2.393913 -1.993841 5.036173 C 1.667868 -2.803471 3.330528 H 1.246518 -2.494070 2.334105 H 2.285745 -3.687101 3.137543 H 0.868236 -3.089495 3.978453 Methylamine-30water-NPT-pos-1_08215 FINAL SINGLE POINT ENERGY -95.738610487298 Magnitude (Debye) : 1.34533 N 2.381921 -1.780069 4.087870 H 1.932326 -0.875982 3.917649 H 2.397346 -2.009810 5.041539 C 1.668477 -2.808351 3.326790 H 1.254739 -2.490681 2.365022 H 2.288869 -3.688287 3.127444 H 0.847233 -3.071217 3.980719 Methylamine-30water-NPT-pos-1_08216 FINAL SINGLE POINT ENERGY -95.738617683084 Magnitude (Debye) : 1.31972 N 2.379179 -1.776594 4.091919 H 1.942504 -0.869700 3.932034 H 2.397784 -2.028140 5.060654 C 1.668961 -2.813448 3.323254 H 1.267090 -2.484397 2.399674 H 2.292619 -3.687916 3.119319 H 0.823911 -3.058817 3.981406 Methylamine-30water-NPT-pos-1_08217 FINAL SINGLE POINT ENERGY -95.736729344972 Magnitude (Debye) : 1.30097 N 2.376833 -1.772888 4.094988 H 1.954351 -0.866005 3.948532 H 2.395143 -2.046035 5.084482 C 1.669338 -2.818731 3.320994 H 1.279444 -2.472165 2.427361 H 2.296560 -3.686382 3.113819 H 0.803126 -3.052371 3.977846 Methylamine-30water-NPT-pos-1_08218 FINAL SINGLE POINT ENERGY -95.735419498810 Magnitude (Debye) : 1.29387 N 2.374931 -1.769520 4.097803 H 1.965798 -0.862761 3.966431 H 2.389454 -2.060314 5.103283 C 1.669663 -2.824129 3.320876 H 1.288186 -2.451268 2.438854 H 2.300536 -3.684289 3.111220 H 0.788598 -3.051913 3.968363 Methylamine-30water-NPT-pos-1_08219 FINAL SINGLE POINT ENERGY -95.736511514496 Magnitude (Debye) : 1.29995 N 2.373510 -1.766986 4.100884 H 1.974869 -0.857688 3.984872 H 2.380974 -2.068666 5.110697 C 1.669869 -2.829361 3.323066 H 1.292804 -2.421783 2.432217 H 2.304617 -3.682245 3.111368 H 0.782128 -3.057437 3.952649 Methylamine-30water-NPT-pos-1_08220 FINAL SINGLE POINT ENERGY -95.738523195778 Magnitude (Debye) : 1.31705 N 2.372567 -1.765569 4.104455 H 1.980384 -0.849764 4.003040 H 2.370164 -2.070180 5.104882 C 1.669775 -2.833887 3.326926 H 1.296269 -2.387652 2.413926 H 2.309000 -3.680665 3.113744 H 0.783314 -3.068867 3.931792 Methylamine-30water-NPT-pos-1_08221 FINAL SINGLE POINT ENERGY -95.739415164615 Magnitude (Debye) : 1.34046 N 2.372045 -1.765265 4.108444 H 1.982301 -0.840036 4.020216 H 2.357615 -2.065519 5.088589 C 1.669295 -2.837080 3.331450 H 1.302632 -2.354779 2.393781 H 2.313887 -3.679609 3.117651 H 0.789602 -3.086102 3.908152 Methylamine-30water-NPT-pos-1_08222 FINAL SINGLE POINT ENERGY -95.738744366446 Magnitude (Debye) : 1.36448 N 2.371852 -1.765814 4.112499 H 1.981475 -0.831159 4.035697 H 2.343926 -2.056922 5.068927 C 1.668583 -2.838440 3.335685 H 1.314826 -2.328527 2.379964 H 2.319375 -3.678724 3.122430 H 0.796867 -3.109048 3.884944 Methylamine-30water-NPT-pos-1_08223 FINAL SINGLE POINT ENERGY -95.737973808752 Magnitude (Debye) : 1.38377 N 2.371897 -1.766828 4.116080 H 1.979061 -0.826040 4.048719 H 2.329558 -2.047728 5.055917 C 1.667976 -2.837694 3.338944 H 1.333989 -2.312456 2.377224 H 2.325408 -3.677318 3.127577 H 0.800855 -3.137462 3.865297 Methylamine-30water-NPT-pos-1_08224 FINAL SINGLE POINT ENERGY -95.739125227324 Magnitude (Debye) : 1.39465 N 2.372113 -1.767976 4.118749 H 1.975912 -0.826557 4.058490 H 2.314786 -2.040940 5.058099 C 1.667799 -2.834835 3.340917 H 1.359550 -2.307980 2.386701 H 2.331806 -3.674555 3.132788 H 0.799308 -3.170471 3.851006 Methylamine-30water-NPT-pos-1_08225 FINAL SINGLE POINT ENERGY -95.741501800350 Magnitude (Debye) : 1.39597 N 2.372437 -1.769166 4.120560 H 1.972241 -0.832879 4.064326 H 2.299978 -2.037384 5.076638 C 1.668210 -2.830146 3.341727 H 1.389451 -2.314241 2.405949 H 2.338366 -3.669719 3.137935 H 0.793318 -3.206051 3.841823 Methylamine-30water-NPT-pos-1_08226 FINAL SINGLE POINT ENERGY -95.742013453713 Magnitude (Debye) : 1.38985 N 2.372791 -1.770557 4.122122 H 1.967573 -0.843464 4.065782 H 2.285897 -2.035522 5.104376 C 1.669226 -2.824199 3.341921 H 1.420393 -2.327979 2.428783 H 2.344993 -3.662441 3.143029 H 0.786618 -3.241068 3.835950 Methylamine-30water-NPT-pos-1_08227 FINAL SINGLE POINT ENERGY -95.739849452754 Magnitude (Debye) : 1.38111 N 2.373092 -1.772411 4.124223 H 1.960977 -0.855644 4.062695 H 2.273538 -2.033081 5.131131 C 1.670837 -2.817773 3.342365 H 1.448323 -2.343828 2.445703 H 2.351823 -3.652844 3.148163 H 0.783514 -3.271984 3.831208 Methylamine-30water-NPT-pos-1_08228 FINAL SINGLE POINT ENERGY -95.738097920874 Magnitude (Debye) : 1.37502 N 2.373254 -1.774923 4.127476 H 1.951551 -0.866686 4.055199 H 2.263714 -2.028442 5.148790 C 1.673066 -2.811653 3.343945 H 1.469572 -2.356066 2.446804 H 2.359264 -3.641552 3.153417 H 0.787089 -3.295712 3.825946 Methylamine-30water-NPT-pos-1_08229 FINAL SINGLE POINT ENERGY -95.739383605809 Magnitude (Debye) : 1.37535 N 2.373186 -1.778108 4.132178 H 1.939021 -0.875013 4.043731 H 2.256782 -2.021076 5.153293 C 1.675917 -2.806323 3.347053 H 1.482438 -2.361928 2.427883 H 2.367924 -3.629534 3.158750 H 0.798354 -3.310214 3.819428 Methylamine-30water-NPT-pos-1_08230 FINAL SINGLE POINT ENERGY -95.741909181233 Magnitude (Debye) : 1.38332 N 2.372778 -1.781751 4.138275 H 1.924130 -0.880894 4.029068 H 2.252548 -2.011519 5.144981 C 1.679360 -2.801809 3.351251 H 1.487782 -2.363311 2.394286 H 2.378402 -3.617820 3.163937 H 0.816078 -3.314829 3.811911 Methylamine-30water-NPT-pos-1_08231 FINAL SINGLE POINT ENERGY -95.742457186053 Magnitude (Debye) : 1.39699 N 2.371923 -1.785443 4.145371 H 1.908549 -0.886098 4.012322 H 2.250225 -2.001267 5.128654 C 1.683430 -2.797868 3.355572 H 1.487917 -2.364543 2.357196 H 2.391030 -3.607215 3.168645 H 0.836984 -3.310427 3.804629 Methylamine-30water-NPT-pos-1_08232 FINAL SINGLE POINT ENERGY -95.740487164785 Magnitude (Debye) : 1.41172 N 2.370570 -1.788678 4.152761 H 1.894320 -0.892776 3.994859 H 2.248461 -1.992558 5.113121 C 1.688313 -2.794247 3.359020 H 1.485269 -2.369338 2.327375 H 2.405654 -3.598134 3.172570 H 0.856324 -3.299295 3.799602 Methylamine-30water-NPT-pos-1_08233 FINAL SINGLE POINT ENERGY -95.738545877514 Magnitude (Debye) : 1.42238 N 2.368747 -1.790988 4.159635 H 1.883164 -0.902320 3.978134 H 2.245606 -1.987719 5.108553 C 1.694293 -2.790810 3.360857 H 1.481742 -2.379571 2.311994 H 2.421556 -3.590602 3.175566 H 0.869110 -3.284483 3.799084 Methylamine-30water-NPT-pos-1_08234 FINAL SINGLE POINT ENERGY -95.739127174100 Magnitude (Debye) : 1.42572 N 2.366540 -1.792080 4.165488 H 1.875932 -0.914637 3.963485 H 2.240413 -1.987945 5.120608 C 1.701591 -2.787599 3.360714 H 1.478552 -2.395252 2.314033 H 2.437563 -3.584416 3.177698 H 0.872093 -3.268570 3.804563 Methylamine-30water-NPT-pos-1_08235 FINAL SINGLE POINT ENERGY -95.741017407855 Magnitude (Debye) : 1.42116 N 2.364051 -1.791931 4.170462 H 1.872356 -0.927988 3.951945 H 2.232687 -1.992455 5.145811 C 1.710194 -2.784871 3.358676 H 1.476141 -2.414749 2.332340 H 2.452328 -3.579398 3.179225 H 0.865543 -3.252559 3.815820 Methylamine-30water-NPT-pos-1_08236 FINAL SINGLE POINT ENERGY -95.741109600989 Magnitude (Debye) : 1.41092 N 2.361389 -1.790735 4.175167 H 1.871190 -0.939382 3.944120 H 2.223103 -1.999098 5.174238 C 1.719845 -2.783057 3.355312 H 1.474037 -2.434961 2.361534 H 2.464681 -3.575597 3.180527 H 0.853276 -3.235898 3.830856 Methylamine-30water-NPT-pos-1_08237 FINAL SINGLE POINT ENERGY -95.738656850743 Magnitude (Debye) : 1.39959 N 2.358688 -1.788766 4.180245 H 1.870740 -0.945555 3.940225 H 2.212545 -2.005625 5.195866 C 1.730188 -2.782649 3.351626 H 1.470722 -2.451594 2.392161 H 2.473937 -3.573398 3.182003 H 0.840797 -3.217559 3.846768 Methylamine-30water-NPT-pos-1_08238 FINAL SINGLE POINT ENERGY -95.736315134439 Magnitude (Debye) : 1.39305 N 2.356074 -1.786251 4.186091 H 1.869685 -0.944355 3.940329 H 2.201665 -2.010439 5.204341 C 1.740914 -2.784045 3.348805 H 1.463954 -2.460079 2.412801 H 2.480030 -3.573460 3.183948 H 0.833146 -3.197066 3.860815 Methylamine-30water-NPT-pos-1_08239 FINAL SINGLE POINT ENERGY -95.736948083613 Magnitude (Debye) : 1.39672 N 2.353637 -1.783272 4.192767 H 1.867752 -0.935828 3.944627 H 2.190706 -2.012836 5.197964 C 1.751750 -2.787365 3.347710 H 1.452251 -2.457578 2.415752 H 2.483452 -3.576534 3.186430 H 0.833566 -3.174901 3.871054 Methylamine-30water-NPT-pos-1_08240 FINAL SINGLE POINT ENERGY -95.739265531290 Magnitude (Debye) : 1.41320 N 2.351426 -1.779746 4.199988 H 1.865767 -0.922247 3.953459 H 2.179390 -2.013115 5.179757 C 1.762352 -2.792317 3.348386 H 1.436860 -2.444922 2.402571 H 2.485046 -3.583212 3.189243 H 0.843020 -3.152427 3.876577 Methylamine-30water-NPT-pos-1_08241 FINAL SINGLE POINT ENERGY -95.739783659082 Magnitude (Debye) : 1.44075 N 2.349500 -1.775491 4.207166 H 1.865067 -0.907029 3.967013 H 2.166804 -2.012649 5.157244 C 1.772333 -2.798275 3.350175 H 1.421717 -2.426152 2.382402 H 2.485719 -3.593669 3.191986 H 0.860141 -3.131676 3.877610 Methylamine-30water-NPT-pos-1_08242 FINAL SINGLE POINT ENERGY -95.737985162954 Magnitude (Debye) : 1.47424 N 2.347967 -1.770319 4.213554 H 1.866713 -0.893315 3.984980 H 2.151467 -2.013657 5.140788 C 1.781446 -2.804519 3.352227 H 1.411363 -2.406227 2.365490 H 2.486155 -3.607459 3.194241 H 0.881442 -3.115089 3.875508 Methylamine-30water-NPT-pos-1_08243 FINAL SINGLE POINT ENERGY -95.736382992125 Magnitude (Debye) : 1.50755 N 2.346964 -1.764181 4.218595 H 1.870943 -0.882916 4.006391 H 2.132070 -2.018080 5.138722 C 1.789690 -2.810404 3.353834 H 1.409220 -2.389280 2.359035 H 2.486641 -3.623428 3.195730 H 0.901977 -3.105149 3.872498 Methylamine-30water-NPT-pos-1_08244 FINAL SINGLE POINT ENERGY -95.736388803522 Magnitude (Debye) : 1.53559 N 2.346558 -1.757295 4.222323 H 1.876974 -0.875867 4.029711 H 2.108814 -2.025913 5.151420 C 1.797245 -2.815456 3.354548 H 1.416995 -2.377965 2.366293 H 2.487088 -3.639848 3.196386 H 0.916786 -3.103853 3.870943 Methylamine-30water-NPT-pos-1_08245 FINAL SINGLE POINT ENERGY -95.737015636948 Magnitude (Debye) : 1.55520 N 2.346709 -1.750157 4.225357 H 1.883202 -0.870616 4.053104 H 2.083874 -2.034884 5.171266 C 1.804291 -2.819413 3.354269 H 1.434626 -2.373297 2.386785 H 2.487244 -3.654780 3.196359 H 0.922974 -3.112074 3.872185 Methylamine-30water-NPT-pos-1_08246 FINAL SINGLE POINT ENERGY -95.736936446817 Magnitude (Debye) : 1.56534 N 2.347318 -1.743373 4.228470 H 1.887774 -0.864865 4.074756 H 2.060349 -2.041931 5.188529 C 1.810876 -2.822259 3.353321 H 1.460310 -2.374505 2.416414 H 2.486978 -3.666501 3.195979 H 0.921171 -3.129164 3.875698 Methylamine-30water-NPT-pos-1_08247 FINAL SINGLE POINT ENERGY -95.735612225274 Magnitude (Debye) : 1.56715 N 2.348277 -1.737462 4.232244 H 1.889379 -0.856888 4.093192 H 2.041012 -2.044650 5.196164 C 1.816944 -2.824233 3.352448 H 1.490571 -2.378860 2.447460 H 2.486513 -3.673859 3.195696 H 0.915051 -3.153084 3.879327 Methylamine-30water-NPT-pos-1_08248 FINAL SINGLE POINT ENERGY -95.733950705817 Magnitude (Debye) : 1.56368 N 2.349478 -1.732718 4.236952 H 1.887879 -0.846677 4.107421 H 2.027639 -2.041906 5.191366 C 1.822433 -2.825753 3.352669 H 1.520799 -2.381969 2.469517 H 2.486552 -3.676464 3.195986 H 0.909385 -3.180990 3.880378 Methylamine-30water-NPT-pos-1_08249 FINAL SINGLE POINT ENERGY -95.733983710027 Magnitude (Debye) : 1.55916 N 2.350819 -1.729180 4.242542 H 1.884371 -0.836078 4.116904 H 2.020675 -2.033991 5.175664 C 1.827300 -2.827220 3.354884 H 1.546857 -2.379618 2.473335 H 2.488258 -3.674677 3.197231 H 0.908164 -3.209898 3.876663 Methylamine-30water-NPT-pos-1_08250 FINAL SINGLE POINT ENERGY -95.735726425529 Magnitude (Debye) : 1.55729 N 2.352250 -1.726686 4.248651 H 1.880621 -0.827868 4.121398 H 2.018979 -2.022665 5.154781 C 1.831434 -2.828732 3.359338 H 1.567205 -2.370956 2.456905 H 2.493082 -3.669405 3.199596 H 0.913598 -3.237186 3.867059 Methylamine-30water-NPT-pos-1_08251 FINAL SINGLE POINT ENERGY -95.736877484466 Magnitude (Debye) : 1.55975 N 2.353810 -1.724965 4.254646 H 1.878297 -0.824468 4.120838 H 2.019827 -2.010919 5.137868 C 1.834679 -2.829990 3.365455 H 1.583127 -2.359534 2.427293 H 2.502422 -3.661694 3.203011 H 0.925795 -3.260951 3.851691 Methylamine-30water-NPT-pos-1_08252 FINAL SINGLE POINT ENERGY -95.737082899867 Magnitude (Debye) : 1.56562 N 2.355591 -1.723772 4.259841 H 1.878358 -0.827017 4.115291 H 2.019842 -2.001914 5.134451 C 1.837016 -2.830530 3.372239 H 1.596849 -2.350691 2.395575 H 2.517183 -3.652253 3.207289 H 0.942808 -3.280293 3.831896 Methylamine-30water-NPT-pos-1_08253 FINAL SINGLE POINT ENERGY -95.737718249632 Magnitude (Debye) : 1.57162 N 2.357599 -1.723044 4.263896 H 1.880757 -0.835013 4.104984 H 2.017140 -1.997044 5.148679 C 1.838685 -2.829966 3.378730 H 1.610002 -2.348703 2.371354 H 2.537404 -3.641125 3.212288 H 0.960966 -3.295464 3.809993 Methylamine-30water-NPT-pos-1_08254 FINAL SINGLE POINT ENERGY -95.738796145929 Magnitude (Debye) : 1.57352 N 2.359656 -1.722968 4.267070 H 1.884493 -0.846457 4.090313 H 2.012733 -1.994902 5.175918 C 1.840156 -2.828088 3.384208 H 1.623294 -2.355718 2.360575 H 2.562122 -3.627718 3.218031 H 0.975713 -3.307723 3.788783 Methylamine-30water-NPT-pos-1_08255 FINAL SINGLE POINT ENERGY -95.739880678655 Magnitude (Debye) : 1.56826 N 2.361482 -1.723860 4.269990 H 1.888027 -0.858505 4.071862 H 2.009337 -1.992556 5.206247 C 1.841981 -2.824892 3.388286 H 1.636672 -2.371749 2.365282 H 2.589567 -3.611213 3.224724 H 0.983136 -3.318676 3.770779 Methylamine-30water-NPT-pos-1_08256 FINAL SINGLE POINT ENERGY -95.741050726669 Magnitude (Debye) : 1.55506 N 2.362825 -1.725958 4.273248 H 1.890020 -0.868577 4.050455 H 2.009337 -1.987414 5.230234 C 1.844594 -2.820626 3.390979 H 1.649490 -2.394829 2.383651 H 2.617577 -3.591092 3.232688 H 0.981777 -3.329239 3.757432 Methylamine-30water-NPT-pos-1_08257 FINAL SINGLE POINT ENERGY -95.741756399495 Magnitude (Debye) : 1.53476 N 2.363499 -1.729287 4.277176 H 1.890078 -0.875519 4.027304 H 2.013815 -1.978088 5.241996 C 1.848201 -2.815797 3.392744 H 1.660544 -2.421130 2.409815 H 2.644081 -3.567560 3.242251 H 0.973473 -3.338949 3.748872 Methylamine-30water-NPT-pos-1_08258 FINAL SINGLE POINT ENERGY -95.741213482261 Magnitude (Debye) : 1.50936 N 2.363393 -1.733620 4.281784 H 1.889045 -0.880037 4.004107 H 2.022418 -1.964511 5.240021 C 1.852808 -2.811098 3.394427 H 1.668124 -2.445373 2.434137 H 2.667524 -3.541724 3.253614 H 0.962446 -3.346244 3.744364 Methylamine-30water-NPT-pos-1_08259 FINAL SINGLE POINT ENERGY -95.740078248292 Magnitude (Debye) : 1.48244 N 2.362501 -1.738535 4.286750 H 1.888604 -0.884028 3.982871 H 2.033389 -1.947843 5.227389 C 1.858303 -2.807217 3.397001 H 1.670427 -2.462196 2.445817 H 2.687148 -3.515533 3.266712 H 0.953436 -3.349366 3.742986 Methylamine-30water-NPT-pos-1_08260 FINAL SINGLE POINT ENERGY -95.739509309583 Magnitude (Debye) : 1.45863 N 2.360959 -1.743517 4.291443 H 1.890509 -0.889358 3.965486 H 2.043664 -1.930266 5.211691 C 1.864485 -2.804578 3.401030 H 1.666633 -2.468614 2.438944 H 2.703038 -3.491477 3.281094 H 0.950159 -3.347138 3.744040 Methylamine-30water-NPT-pos-1_08261 FINAL SINGLE POINT ENERGY -95.739342855436 Magnitude (Debye) : 1.44150 N 2.359037 -1.748077 4.295064 H 1.895885 -0.896826 3.953256 H 2.049462 -1.914381 5.203266 C 1.871051 -2.803199 3.406260 H 1.657879 -2.465540 2.417199 H 2.715925 -3.472150 3.295887 H 0.954518 -3.339331 3.747181 Methylamine-30water-NPT-pos-1_08262 FINAL SINGLE POINT ENERGY -95.739326496732 Magnitude (Debye) : 1.43243 N 2.357021 -1.751883 4.297045 H 1.904819 -0.905680 3.946594 H 2.047994 -1.902011 5.209846 C 1.877669 -2.802799 3.411844 H 1.646844 -2.456520 2.390951 H 2.726759 -3.459744 3.309934 H 0.966351 -3.326786 3.752440 Methylamine-30water-NPT-pos-1_08263 FINAL SINGLE POINT ENERGY -95.739048859178 Magnitude (Debye) : 1.43073 N 2.355066 -1.754841 4.297491 H 1.916308 -0.913646 3.944977 H 2.039399 -1.893264 5.230382 C 1.884135 -2.803021 3.416859 H 1.636450 -2.445437 2.370792 H 2.736172 -3.455587 3.322044 H 0.983494 -3.311388 3.760245 Methylamine-30water-NPT-pos-1_08264 FINAL SINGLE POINT ENERGY -95.738058728863 Magnitude (Debye) : 1.43350 N 2.353190 -1.757042 4.297141 H 1.928618 -0.917555 3.947184 H 2.026466 -1.887032 5.255748 C 1.890458 -2.803563 3.420620 H 1.628992 -2.435287 2.363938 H 2.744061 -3.459852 3.331251 H 1.002214 -3.295840 3.771375 Methylamine-30water-NPT-pos-1_08265 FINAL SINGLE POINT ENERGY -95.737391414471 Magnitude (Debye) : 1.43680 N 2.351378 -1.758614 4.296873 H 1.940016 -0.914625 3.951824 H 2.012567 -1.882159 5.275314 C 1.896812 -2.804242 3.422759 H 1.625844 -2.427896 2.373551 H 2.749540 -3.471562 3.336967 H 1.018263 -3.283062 3.786709 Methylamine-30water-NPT-pos-1_08266 FINAL SINGLE POINT ENERGY -95.738345682738 Magnitude (Debye) : 1.43788 N 2.349633 -1.759582 4.297317 H 1.949593 -0.903991 3.957951 H 2.000159 -1.878005 5.281767 C 1.903386 -2.805041 3.423250 H 1.627385 -2.423890 2.398921 H 2.751299 -3.488900 3.339009 H 1.028563 -3.275260 3.806661 Methylamine-30water-NPT-pos-1_08267 FINAL SINGLE POINT ENERGY -95.740235568190 Magnitude (Debye) : 1.43549 N 2.347972 -1.759818 4.298730 H 1.957610 -0.887471 3.965338 H 1.990317 -1.874489 5.272567 C 1.910235 -2.806138 3.422466 H 1.632870 -2.422589 2.435491 H 2.748165 -3.509683 3.337547 H 1.032708 -3.273109 3.830551 Methylamine-30water-NPT-pos-1_08268 FINAL SINGLE POINT ENERGY -95.740766375342 Magnitude (Debye) : 1.42957 N 2.346454 -1.759089 4.301005 H 1.965131 -0.868872 3.974181 H 1.982614 -1.872017 5.250084 C 1.917249 -2.807886 3.421196 H 1.640267 -2.421846 2.474830 H 2.739608 -3.531829 3.333007 H 1.033045 -3.275689 3.856426 Methylamine-30water-NPT-pos-1_08269 FINAL SINGLE POINT ENERGY -95.738981640825 Magnitude (Debye) : 1.42218 N 2.345230 -1.757170 4.303708 H 1.973301 -0.852359 3.984525 H 1.975001 -1.871438 5.221453 C 1.924243 -2.810723 3.420518 H 1.646422 -2.418288 2.505813 H 2.726039 -3.553709 3.325951 H 1.033276 -3.281184 3.881557 Methylamine-30water-NPT-pos-1_08270 FINAL SINGLE POINT ENERGY -95.737160027923 Magnitude (Debye) : 1.41733 N 2.344558 -1.753937 4.306189 H 1.982762 -0.840951 3.995872 H 1.964013 -1.873911 5.197190 C 1.930994 -2.814959 3.421379 H 1.648238 -2.408890 2.518914 H 2.708864 -3.574324 3.316924 H 1.036767 -3.287701 3.903207 Methylamine-30water-NPT-pos-1_08271 FINAL SINGLE POINT ENERGY -95.737582804184 Magnitude (Debye) : 1.41888 N 2.344701 -1.749436 4.307879 H 1.993360 -0.835643 4.007115 H 1.946303 -1.880388 5.186567 C 1.937163 -2.820524 3.424042 H 1.644667 -2.393661 2.512295 H 2.690289 -3.593301 3.306316 H 1.045486 -3.293778 3.919259 Methylamine-30water-NPT-pos-1_08272 FINAL SINGLE POINT ENERGY -95.738638680526 Magnitude (Debye) : 1.42889 N 2.345738 -1.743951 4.308741 H 2.004102 -0.835190 4.016698 H 1.921421 -1.890662 5.191145 C 1.942312 -2.826909 3.427969 H 1.637355 -2.376475 2.492911 H 2.672911 -3.610686 3.294311 H 1.059628 -3.298620 3.928577 Methylamine-30water-NPT-pos-1_08273 FINAL SINGLE POINT ENERGY -95.737628778747 Magnitude (Debye) : 1.44766 N 2.347501 -1.737996 4.309333 H 2.013368 -0.836549 4.022908 H 1.892834 -1.902915 5.203803 C 1.946085 -2.833411 3.432267 H 1.629137 -2.362771 2.471117 H 2.659143 -3.626548 3.280998 H 1.077608 -3.302217 3.931223 Methylamine-30water-NPT-pos-1_08274 FINAL SINGLE POINT ENERGY -95.734939587504 Magnitude (Debye) : 1.47385 N 2.349704 -1.732175 4.310388 H 2.019439 -0.836147 4.024284 H 1.865745 -1.914441 5.214672 C 1.948380 -2.839399 3.436105 H 1.622434 -2.357019 2.455546 H 2.650657 -3.640515 3.266569 H 1.096318 -3.305375 3.928482 Methylamine-30water-NPT-pos-1_08275 FINAL SINGLE POINT ENERGY -95.733039278588 Magnitude (Debye) : 1.50507 N 2.352079 -1.726972 4.312402 H 2.021243 -0.831782 4.020091 H 1.844580 -1.922709 5.216463 C 1.949385 -2.844440 3.438871 H 1.618669 -2.361687 2.451299 H 2.648067 -3.651532 3.251481 H 1.111721 -3.309561 3.922610 Methylamine-30water-NPT-pos-1_08276 FINAL SINGLE POINT ENERGY -95.733491904829 Magnitude (Debye) : 1.53867 N 2.354408 -1.722591 4.315487 H 2.018916 -0.824058 4.010670 H 1.831868 -1.926004 5.206210 C 1.949472 -2.848335 3.440211 H 1.618239 -2.377125 2.459861 H 2.650995 -3.658042 3.236531 H 1.120034 -3.316401 3.916170 Methylamine-30water-NPT-pos-1_08277 FINAL SINGLE POINT ENERGY -95.735522970884 Magnitude (Debye) : 1.57186 N 2.356540 -1.718967 4.319380 H 2.013751 -0.816103 3.997342 H 1.827887 -1.923709 5.185302 C 1.949033 -2.851133 3.440107 H 1.620512 -2.401631 2.479191 H 2.658433 -3.658497 3.222792 H 1.119342 -3.326874 3.911068 Methylamine-30water-NPT-pos-1_08278 FINAL SINGLE POINT ENERGY -95.736681651824 Magnitude (Debye) : 1.60133 N 2.358449 -1.715880 4.323489 H 2.007598 -0.811847 3.981892 H 1.830447 -1.916436 5.159252 C 1.948356 -2.853143 3.438958 H 1.623713 -2.431510 2.503621 H 2.669197 -3.651914 3.211455 H 1.110703 -3.340649 3.907856 Methylamine-30water-NPT-pos-1_08279 FINAL SINGLE POINT ENERGY -95.735623882070 Magnitude (Debye) : 1.62367 N 2.360257 -1.713086 4.326992 H 2.002185 -0.814222 3.965964 H 1.834965 -1.905943 5.136943 C 1.947605 -2.854856 3.437567 H 1.624907 -2.461447 2.524196 H 2.682318 -3.638225 3.203613 H 1.097787 -3.356158 3.905834 Methylamine-30water-NPT-pos-1_08280 FINAL SINGLE POINT ENERGY -95.734732658529 Magnitude (Debye) : 1.63645 N 2.362155 -1.710439 4.329043 H 1.998634 -0.824129 3.950614 H 1.835936 -1.894423 5.127784 C 1.946853 -2.856762 3.436877 H 1.620756 -2.485925 2.531164 H 2.697269 -3.618349 3.200033 H 1.085298 -3.371318 3.903776 Methylamine-30water-NPT-pos-1_08281 FINAL SINGLE POINT ENERGY -95.736680528986 Magnitude (Debye) : 1.63922 N 2.364168 -1.708001 4.329185 H 1.997208 -0.840135 3.936105 H 1.830422 -1.883072 5.136163 C 1.946036 -2.859082 3.437471 H 1.609450 -2.501775 2.519482 H 2.714009 -3.593992 3.200964 H 1.077363 -3.384331 3.900631 Methylamine-30water-NPT-pos-1_08282 FINAL SINGLE POINT ENERGY -95.739327652394 Magnitude (Debye) : 1.63396 N 2.365990 -1.706082 4.327621 H 1.997283 -0.858761 3.921905 H 1.820500 -1.871296 5.157901 C 1.944908 -2.861646 3.439202 H 1.592335 -2.509714 2.492901 H 2.732796 -3.567259 3.206073 H 1.076572 -3.394170 3.895922 Methylamine-30water-NPT-pos-1_08283 FINAL SINGLE POINT ENERGY -95.739687399102 Magnitude (Debye) : 1.62416 N 2.367133 -1.705103 4.324991 H 1.997646 -0.875454 3.906957 H 1.811294 -1.857634 5.183475 C 1.943173 -2.864047 3.441391 H 1.573113 -2.512961 2.461250 H 2.753822 -3.540178 3.214573 H 1.083604 -3.400813 3.889916 Methylamine-30water-NPT-pos-1_08284 FINAL SINGLE POINT ENERGY -95.738324588748 Magnitude (Debye) : 1.61303 N 2.367163 -1.705382 4.321946 H 1.997204 -0.886271 3.890332 H 1.807429 -1.841054 5.203645 C 1.940707 -2.865865 3.443284 H 1.555753 -2.514896 2.434614 H 2.776754 -3.514254 3.225472 H 1.097210 -3.405315 3.883672 Methylamine-30water-NPT-pos-1_08285 FINAL SINGLE POINT ENERGY -95.737392142698 Magnitude (Debye) : 1.60233 N 2.365773 -1.706973 4.318876 H 1.995803 -0.889666 3.872087 H 1.811327 -1.821424 5.212465 C 1.937664 -2.866786 3.444295 H 1.543196 -2.517877 2.420048 H 2.800430 -3.490262 3.237792 H 1.114502 -3.409705 3.878941 Methylamine-30water-NPT-pos-1_08286 FINAL SINGLE POINT ENERGY -95.737940010391 Magnitude (Debye) : 1.59202 N 2.362798 -1.709634 4.315826 H 1.994539 -0.887069 3.853617 H 1.822995 -1.799444 5.208045 C 1.934433 -2.866630 3.444081 H 1.537017 -2.523029 2.420912 H 2.822937 -3.468378 3.250671 H 1.131761 -3.416567 3.877825 Methylamine-30water-NPT-pos-1_08287 FINAL SINGLE POINT ENERGY -95.739395953029 Magnitude (Debye) : 1.57995 N 2.358237 -1.712928 4.312527 H 1.995263 -0.881760 3.837102 H 1.840154 -1.776424 5.192724 C 1.931481 -2.865386 3.442587 H 1.537386 -2.530305 2.436996 H 2.842082 -3.448546 3.263335 H 1.145858 -3.428147 3.882072 Methylamine-30water-NPT-pos-1_08288 FINAL SINGLE POINT ENERGY -95.740127597807 Magnitude (Debye) : 1.56178 N 2.352305 -1.716384 4.308462 H 1.999745 -0.877088 3.824510 H 1.858434 -1.753977 5.173034 C 1.929188 -2.863257 3.440126 H 1.542961 -2.538512 2.464493 H 2.856015 -3.430841 3.275042 H 1.155778 -3.445221 3.892240 Methylamine-30water-NPT-pos-1_08289 FINAL SINGLE POINT ENERGY -95.739134199738 Magnitude (Debye) : 1.53254 N 2.345398 -1.719622 4.303001 H 2.009043 -0.875125 3.816810 H 1.872229 -1.733584 5.158381 C 1.927761 -2.860684 3.437421 H 1.550734 -2.545307 2.495859 H 2.863738 -3.415670 3.285034 H 1.163064 -3.466517 3.907260 Methylamine-30water-NPT-pos-1_08290 FINAL SINGLE POINT ENERGY -95.737746096899 Magnitude (Debye) : 1.48977 N 2.337924 -1.722429 4.295726 H 2.023231 -0.876041 3.813643 H 1.877110 -1.716176 5.156618 C 1.927279 -2.858255 3.435499 H 1.556282 -2.547524 2.520670 H 2.865379 -3.403783 3.292522 H 1.170763 -3.489195 3.924810 Methylamine-30water-NPT-pos-1_08291 FINAL SINGLE POINT ENERGY -95.737875582868 Magnitude (Debye) : 1.43556 N 2.330083 -1.724758 4.286836 H 2.041416 -0.878045 3.813403 H 1.872712 -1.702185 5.168225 C 1.927688 -2.856524 3.435302 H 1.555280 -2.542479 2.529458 H 2.862183 -3.396143 3.296689 H 1.181801 -3.509966 3.942165 Methylamine-30water-NPT-pos-1_08292 FINAL SINGLE POINT ENERGY -95.738996356864 Magnitude (Debye) : 1.37484 N 2.321852 -1.726671 4.277155 H 2.062060 -0.877949 3.813682 H 1.862610 -1.691938 5.185847 C 1.928716 -2.855770 3.437126 H 1.546117 -2.530065 2.519843 H 2.856197 -3.393678 3.296704 H 1.197836 -3.526103 3.956984 Methylamine-30water-NPT-pos-1_08293 FINAL SINGLE POINT ENERGY -95.739299243763 Magnitude (Debye) : 1.31303 N 2.313162 -1.728238 4.267681 H 2.083588 -0.872550 3.812128 H 1.851371 -1.685750 5.199779 C 1.929880 -2.855925 3.440431 H 1.530902 -2.513475 2.498413 H 2.849662 -3.396936 3.291813 H 1.218846 -3.536041 3.967823 Methylamine-30water-NPT-pos-1_08294 FINAL SINGLE POINT ENERGY -95.738573972295 Magnitude (Debye) : 1.25582 N 2.304019 -1.729421 4.259159 H 2.104990 -0.860573 3.807473 H 1.842310 -1.683729 5.202785 C 1.930719 -2.856715 3.444233 H 1.513575 -2.497450 2.475675 H 2.844232 -3.405711 3.281511 H 1.243166 -3.539678 3.974415 Methylamine-30water-NPT-pos-1_08295 FINAL SINGLE POINT ENERGY -95.737835222622 Magnitude (Debye) : 1.20840 N 2.294535 -1.730008 4.251921 H 2.125973 -0.843849 3.800074 H 1.836856 -1.685657 5.191815 C 1.931016 -2.857853 3.447557 H 1.497655 -2.486199 2.460578 H 2.840382 -3.418806 3.265751 H 1.267793 -3.538437 3.977753 Methylamine-30water-NPT-pos-1_08296 FINAL SINGLE POINT ENERGY -95.737632001416 Magnitude (Debye) : 1.17341 N 2.284951 -1.729675 4.245890 H 2.146549 -0.826583 3.791475 H 1.834532 -1.690989 5.168276 C 1.930849 -2.859120 3.449619 H 1.485305 -2.482480 2.458426 H 2.837365 -3.434129 3.245071 H 1.288947 -3.534985 3.979888 Methylamine-30water-NPT-pos-1_08297 FINAL SINGLE POINT ENERGY -95.737787621256 Magnitude (Debye) : 1.15020 N 2.275648 -1.728124 4.240647 H 2.166535 -0.813344 3.783403 H 1.832957 -1.698900 5.137997 C 1.930480 -2.860409 3.449902 H 1.477192 -2.487441 2.470773 H 2.833734 -3.449155 3.220566 H 1.303059 -3.532407 3.983276 Methylamine-30water-NPT-pos-1_08298 FINAL SINGLE POINT ENERGY -95.738086032418 Magnitude (Debye) : 1.13636 N 2.267114 -1.725208 4.235530 H 2.185338 -0.807250 3.776947 H 1.828134 -1.708407 5.110370 C 1.930198 -2.861766 3.448230 H 1.472459 -2.500639 2.495610 H 2.828056 -3.461538 3.193726 H 1.308065 -3.532868 3.989710 Methylamine-30water-NPT-pos-1_08299 FINAL SINGLE POINT ENERGY -95.738563901359 Magnitude (Debye) : 1.12890 N 2.259804 -1.720971 4.229901 H 2.202016 -0.808950 3.772136 H 1.816004 -1.718578 5.094748 C 1.930187 -2.863430 3.444855 H 1.468559 -2.520024 2.527361 H 2.819510 -3.469605 3.166190 H 1.304370 -3.536497 3.999373 Methylamine-30water-NPT-pos-1_08300 FINAL SINGLE POINT ENERGY -95.738561956310 Magnitude (Debye) : 1.12422 N 2.253918 -1.715666 4.223587 H 2.215455 -0.816328 3.767858 H 1.795407 -1.728643 5.094270 C 1.930517 -2.865796 3.440470 H 1.461200 -2.542100 2.557208 H 2.808216 -3.472654 3.139497 H 1.294674 -3.541473 4.010772 Methylamine-30water-NPT-pos-1_08301 FINAL SINGLE POINT ENERGY -95.737523775812 Magnitude (Debye) : 1.11936 N 2.249292 -1.709739 4.217063 H 2.224584 -0.824938 3.762075 H 1.769526 -1.737748 5.103283 C 1.931171 -2.869248 3.435993 H 1.445211 -2.562826 2.575269 H 2.795317 -3.470995 3.114835 H 1.282810 -3.545199 4.021589 Methylamine-30water-NPT-pos-1_08302 FINAL SINGLE POINT ENERGY -95.736709164342 Magnitude (Debye) : 1.11355 N 2.245551 -1.703735 4.211073 H 2.228588 -0.829573 3.752513 H 1.743712 -1.744763 5.112005 C 1.931951 -2.873931 3.432095 H 1.417202 -2.579545 2.575619 H 2.782791 -3.465787 3.092819 H 1.272442 -3.545548 4.029672 Methylamine-30water-NPT-pos-1_08303 FINAL SINGLE POINT ENERGY -95.736910506340 Magnitude (Debye) : 1.10822 N 2.242327 -1.698090 4.206148 H 2.227005 -0.826926 3.737886 H 1.722552 -1.748475 5.112256 C 1.932350 -2.879601 3.428806 H 1.378467 -2.592453 2.560523 H 2.772988 -3.458647 3.073421 H 1.266218 -3.541555 4.033686 Methylamine-30water-NPT-pos-1_08304 FINAL SINGLE POINT ENERGY -95.737320808158 Magnitude (Debye) : 1.10749 N 2.239372 -1.692962 4.202374 H 2.219717 -0.817704 3.718948 H 1.708463 -1.747912 5.099945 C 1.931679 -2.885740 3.425631 H 1.334563 -2.603766 2.538414 H 2.767947 -3.451130 3.056163 H 1.265419 -3.533615 4.033410 Methylamine-30water-NPT-pos-1_08305 FINAL SINGLE POINT ENERGY -95.737196006809 Magnitude (Debye) : 1.11816 N 2.236599 -1.688229 4.199399 H 2.206933 -0.806134 3.698289 H 1.701351 -1.742577 5.075486 C 1.929390 -2.891779 3.421951 H 1.292214 -2.615805 2.518421 H 2.768643 -3.444178 3.040559 H 1.269876 -3.523425 4.029847 Methylamine-30water-NPT-pos-1_08306 FINAL SINGLE POINT ENERGY -95.736424320808 Magnitude (Debye) : 1.14735 N 2.234087 -1.683661 4.196545 H 2.189208 -0.797431 3.679013 H 1.698519 -1.732579 5.043694 C 1.925292 -2.897236 3.417250 H 1.256931 -2.629972 2.507086 H 2.774526 -3.437809 3.026535 H 1.278123 -3.513762 4.025143 Methylamine-30water-NPT-pos-1_08307 FINAL SINGLE POINT ENERGY -95.735693113933 Magnitude (Debye) : 1.19907 N 2.232067 -1.679069 4.192958 H 2.167405 -0.795456 3.663414 H 1.694938 -1.718596 5.012995 C 1.919554 -2.901756 3.411165 H 1.232178 -2.646622 2.507717 H 2.783641 -3.431245 3.014547 H 1.287890 -3.507952 4.022175 Methylamine-30water-NPT-pos-1_08308 FINAL SINGLE POINT ENERGY -95.736614630359 Magnitude (Debye) : 1.27107 N 2.230798 -1.674403 4.187862 H 2.142547 -0.801529 3.652218 H 1.684958 -1.701607 4.992359 C 1.912567 -2.905128 3.403539 H 1.219185 -2.665199 2.520592 H 2.793308 -3.423388 3.005343 H 1.297090 -3.508914 4.023638 Methylamine-30water-NPT-pos-1_08309 FINAL SINGLE POINT ENERGY -95.739334506682 Magnitude (Debye) : 1.35376 N 2.230317 -1.669791 4.180968 H 2.115582 -0.814140 3.644361 H 1.665958 -1.682521 4.985690 C 1.904777 -2.907327 3.394543 H 1.216754 -2.684356 2.543072 H 2.800982 -3.413347 2.999581 H 1.305003 -3.517999 4.030817 Methylamine-30water-NPT-pos-1_08310 FINAL SINGLE POINT ENERGY -95.740958162869 Magnitude (Debye) : 1.43305 N 2.230289 -1.665518 4.172686 H 2.087169 -0.829380 3.637243 H 1.640725 -1.662165 4.988829 C 1.896621 -2.908537 3.384776 H 1.220931 -2.702046 2.569496 H 2.804933 -3.400780 2.997515 H 1.312793 -3.534331 4.042805 Methylamine-30water-NPT-pos-1_08311 FINAL SINGLE POINT ENERGY -95.739659882420 Magnitude (Debye) : 1.49634 N 2.230167 -1.661911 4.163814 H 2.057659 -0.842327 3.627574 H 1.615342 -1.641548 4.993219 C 1.888563 -2.909109 3.375246 H 1.224994 -2.715733 2.591470 H 2.804621 -3.386011 2.998821 H 1.322823 -3.555207 4.056831 Methylamine-30water-NPT-pos-1_08312 FINAL SINGLE POINT ENERGY -95.737903898054 Magnitude (Debye) : 1.53740 N 2.229438 -1.659173 4.155054 H 2.027430 -0.849407 3.612904 H 1.595506 -1.621886 4.991258 C 1.881069 -2.909423 3.367105 H 1.221148 -2.723061 2.600049 H 2.800765 -3.369958 3.002523 H 1.337353 -3.577200 4.069380 Methylamine-30water-NPT-pos-1_08313 FINAL SINGLE POINT ENERGY -95.738640209460 Magnitude (Debye) : 1.55673 N 2.227718 -1.657252 4.146731 H 1.997470 -0.850448 3.593017 H 1.584595 -1.604392 4.978828 C 1.874346 -2.909721 3.361146 H 1.204859 -2.723096 2.590692 H 2.795126 -3.353918 3.007040 H 1.357545 -3.597218 4.077343 Methylamine-30water-NPT-pos-1_08314 FINAL SINGLE POINT ENERGY -95.740730440735 Magnitude (Debye) : 1.55871 N 2.224774 -1.655869 4.138757 H 1.969632 -0.848544 3.569965 H 1.583194 -1.590038 4.955719 C 1.868119 -2.909997 3.357412 H 1.178417 -2.717135 2.566966 H 2.789966 -3.339243 3.010384 H 1.383108 -3.613165 4.078765 Methylamine-30water-NPT-pos-1_08315 FINAL SINGLE POINT ENERGY -95.741324823027 Magnitude (Debye) : 1.54958 N 2.220557 -1.654684 4.130732 H 1.946184 -0.847978 3.546740 H 1.589016 -1.579368 4.925520 C 1.861851 -2.910062 3.355346 H 1.148966 -2.707998 2.537942 H 2.787210 -3.326919 3.010572 H 1.412385 -3.624319 4.073271 Methylamine-30water-NPT-pos-1_08316 FINAL SINGLE POINT ENERGY -95.739779674378 Magnitude (Debye) : 1.53641 N 2.215250 -1.653447 4.122062 H 1.929060 -0.852102 3.525830 H 1.597070 -1.572363 4.895208 C 1.855171 -2.909664 3.354180 H 1.123866 -2.698630 2.512830 H 2.787558 -3.317193 3.006107 H 1.442691 -3.631488 4.062207 Methylamine-30water-NPT-pos-1_08317 FINAL SINGLE POINT ENERGY -95.737927961726 Magnitude (Debye) : 1.52510 N 2.209207 -1.652077 4.112125 H 1.919268 -0.862216 3.508388 H 1.600906 -1.568475 4.873384 C 1.848067 -2.908562 3.353161 H 1.108092 -2.691286 2.498045 H 2.790050 -3.309466 2.996298 H 1.470809 -3.636878 4.048395 Methylamine-30water-NPT-pos-1_08318 FINAL SINGLE POINT ENERGY -95.738009635500 Magnitude (Debye) : 1.51878 N 2.202735 -1.650651 4.100583 H 1.916597 -0.877218 3.493968 H 1.595931 -1.567036 4.866002 C 1.840827 -2.906572 3.351652 H 1.103739 -2.687310 2.496680 H 2.792441 -3.302561 2.981269 H 1.493696 -3.643427 4.035323 Methylamine-30water-NPT-pos-1_08319 FINAL SINGLE POINT ENERGY -95.739685309198 Magnitude (Debye) : 1.51692 N 2.195863 -1.649355 4.087699 H 1.919611 -0.893743 3.480603 H 1.582822 -1.567768 4.871983 C 1.833884 -2.903641 3.349256 H 1.110142 -2.687120 2.508652 H 2.792119 -3.295209 2.961752 H 1.509292 -3.653491 4.025790 Methylamine-30water-NPT-pos-1_08320 FINAL SINGLE POINT ENERGY -95.740613385020 Magnitude (Debye) : 1.51565 N 2.188382 -1.648443 4.074261 H 1.926019 -0.906981 3.465339 H 1.566823 -1.570700 4.883939 C 1.827699 -2.899945 3.345945 H 1.123861 -2.690181 2.530705 H 2.787018 -3.286469 2.938814 H 1.517085 -3.667433 4.020617 Methylamine-30water-NPT-pos-1_08321 FINAL SINGLE POINT ENERGY -95.739671889701 Magnitude (Debye) : 1.50929 N 2.180078 -1.648141 4.061157 H 1.933542 -0.912567 3.445602 H 1.553915 -1.575665 4.893071 C 1.822729 -2.895908 3.342118 H 1.138591 -2.694997 2.556357 H 2.776198 -3.275973 2.913593 H 1.518037 -3.683217 4.018425 Methylamine-30water-NPT-pos-1_08322 FINAL SINGLE POINT ENERGY -95.738112114960 Magnitude (Debye) : 1.49256 N 2.170867 -1.648498 4.048983 H 1.940888 -0.909011 3.421076 H 1.548072 -1.582051 4.892977 C 1.819417 -2.892107 3.338472 H 1.145863 -2.699366 2.576765 H 2.760074 -3.263975 2.887074 H 1.513974 -3.697412 4.016639 Methylamine-30water-NPT-pos-1_08323 FINAL SINGLE POINT ENERGY -95.738236901905 Magnitude (Debye) : 1.46197 N 2.160826 -1.649322 4.037888 H 1.948050 -0.898693 3.394508 H 1.550449 -1.588889 4.881075 C 1.818019 -2.889067 3.335642 H 1.138034 -2.701324 2.584216 H 2.740310 -3.251263 2.859874 H 1.506890 -3.706694 4.012833 Methylamine-30water-NPT-pos-1_08324 FINAL SINGLE POINT ENERGY -95.739962982331 Magnitude (Debye) : 1.41573 N 2.150218 -1.650276 4.027618 H 1.955694 -0.886358 3.370425 H 1.559342 -1.595011 4.858954 C 1.818286 -2.887064 3.333708 H 1.113054 -2.700477 2.577308 H 2.719404 -3.238942 2.832123 H 1.498472 -3.708925 4.005597 Methylamine-30water-NPT-pos-1_08325 FINAL SINGLE POINT ENERGY -95.740568261001 Magnitude (Debye) : 1.35515 N 2.139510 -1.651044 4.017641 H 1.964373 -0.876655 3.352990 H 1.570361 -1.599189 4.832367 C 1.819420 -2.886074 3.332088 H 1.075935 -2.698227 2.561983 H 2.699992 -3.228136 2.803573 H 1.489881 -3.703638 3.994872 Methylamine-30water-NPT-pos-1_08326 FINAL SINGLE POINT ENERGY -95.739194868273 Magnitude (Debye) : 1.28795 N 2.129311 -1.651445 4.007307 H 1.974140 -0.872431 3.344501 H 1.577319 -1.600306 4.810072 C 1.820461 -2.885872 3.329891 H 1.034975 -2.696577 2.546857 H 2.684020 -3.219656 2.773986 H 1.481690 -3.692107 3.981932 Methylamine-30water-NPT-pos-1_08327 FINAL SINGLE POINT ENERGY -95.737874230860 Magnitude (Debye) : 1.22833 N 2.120175 -1.651454 3.996153 H 1.984482 -0.873945 3.344757 H 1.574937 -1.597622 4.799856 C 1.820668 -2.886149 3.326266 H 0.997648 -2.697058 2.538790 H 2.672123 -3.213774 2.743634 H 1.473938 -3.677118 3.969122 Methylamine-30water-NPT-pos-1_08328 FINAL SINGLE POINT ENERGY -95.737646011730 Magnitude (Debye) : 1.19108 N 2.112326 -1.651205 3.984308 H 1.994408 -0.878650 3.351008 H 1.562504 -1.591123 4.802856 C 1.819633 -2.886590 3.320534 H 0.968979 -2.700427 2.541508 H 2.663552 -3.210208 2.713560 H 1.466345 -3.662315 3.959296 Methylamine-30water-NPT-pos-1_08329 FINAL SINGLE POINT ENERGY -95.737701575877 Magnitude (Debye) : 1.18375 N 2.105623 -1.650939 3.972546 H 2.002660 -0.881685 3.358548 H 1.544377 -1.581593 4.812484 C 1.817216 -2.886956 3.312265 H 0.951364 -2.706740 2.555805 H 2.656688 -3.208346 2.685396 H 1.458775 -3.651037 3.954891 Methylamine-30water-NPT-pos-1_08330 FINAL SINGLE POINT ENERGY -95.738032912164 Magnitude (Debye) : 1.20391 N 2.099784 -1.650906 3.961822 H 2.008094 -0.877791 3.362411 H 1.526554 -1.570290 4.819456 C 1.813437 -2.887165 3.301365 H 0.944636 -2.715488 2.579957 H 2.649804 -3.207552 2.660870 H 1.451806 -3.645012 3.956889 Methylamine-30water-NPT-pos-1_08331 FINAL SINGLE POINT ENERGY -95.738997941788 Magnitude (Debye) : 1.24149 N 2.094587 -1.651163 3.952775 H 2.010107 -0.864582 3.359971 H 1.513532 -1.558522 4.816678 C 1.808427 -2.887337 3.288159 H 0.945907 -2.725670 2.609937 H 2.641700 -3.207400 2.641283 H 1.446977 -3.643751 3.964297 Methylamine-30water-NPT-pos-1_08332 FINAL SINGLE POINT ENERGY -95.739681604753 Magnitude (Debye) : 1.28260 N 2.089937 -1.651461 3.945501 H 2.008782 -0.844650 3.352359 H 1.507158 -1.547368 4.801116 C 1.802464 -2.887730 3.273368 H 0.949359 -2.735869 2.639641 H 2.632030 -3.207778 2.627152 H 1.446406 -3.645125 3.974562 Methylamine-30water-NPT-pos-1_08333 FINAL SINGLE POINT ENERGY -95.739379486248 Magnitude (Debye) : 1.31468 N 2.085880 -1.651362 3.939621 H 2.004672 -0.824067 3.343122 H 1.506467 -1.537515 4.774086 C 1.795992 -2.888621 3.257978 H 0.946891 -2.744484 2.661809 H 2.621340 -3.208868 2.618051 H 1.452022 -3.646559 3.984563 Methylamine-30water-NPT-pos-1_08334 FINAL SINGLE POINT ENERGY -95.739090299505 Magnitude (Debye) : 1.33147 N 2.082599 -1.650501 3.934455 H 1.998524 -0.809043 3.335744 H 1.507750 -1.529131 4.741060 C 1.789441 -2.890174 3.242951 H 0.931151 -2.750302 2.670525 H 2.610857 -3.211033 2.612650 H 1.464915 -3.646029 3.991525 Methylamine-30water-NPT-pos-1_08335 FINAL SINGLE POINT ENERGY -95.739859523859 Magnitude (Debye) : 1.33353 N 2.080381 -1.648741 3.929186 H 1.991110 -0.803561 3.332080 H 1.505206 -1.521863 4.710503 C 1.782886 -2.892334 3.228887 H 0.900403 -2.753247 2.664407 H 2.602061 -3.214628 2.608973 H 1.485023 -3.642564 3.993591 Methylamine-30water-NPT-pos-1_08336 FINAL SINGLE POINT ENERGY -95.741468731011 Magnitude (Debye) : 1.32657 N 2.079463 -1.646201 3.923141 H 1.983077 -0.808442 3.331883 H 1.493307 -1.515247 4.690288 C 1.775941 -2.894831 3.215890 H 0.860260 -2.754495 2.647179 H 2.596103 -3.219758 2.604893 H 1.511148 -3.636406 3.990120 Methylamine-30water-NPT-pos-1_08337 FINAL SINGLE POINT ENERGY -95.742657068450 Magnitude (Debye) : 1.32030 N 2.079800 -1.643178 3.916159 H 1.974759 -0.821195 3.332847 H 1.470643 -1.509531 4.682494 C 1.768080 -2.897273 3.203726 H 0.819961 -2.755727 2.624873 H 2.593234 -3.226046 2.598741 H 1.541198 -3.629001 3.981821 Methylamine-30water-NPT-pos-1_08338 FINAL SINGLE POINT ENERGY -95.742066345937 Magnitude (Debye) : 1.32559 N 2.080988 -1.640075 3.908680 H 1.966029 -0.836530 3.331051 H 1.441415 -1.505926 4.682031 C 1.758996 -2.899254 3.192005 H 0.787841 -2.758359 2.602997 H 2.592506 -3.232528 2.589734 H 1.572605 -3.622737 3.970604 Methylamine-30water-NPT-pos-1_08339 FINAL SINGLE POINT ENERGY -95.740487668369 Magnitude (Debye) : 1.34973 N 2.082477 -1.637323 3.901370 H 1.956367 -0.848173 3.322203 H 1.412561 -1.505807 4.680953 C 1.748710 -2.900452 3.180325 H 0.769270 -2.763199 2.585401 H 2.592001 -3.237802 2.577962 H 1.602825 -3.620296 3.958940 Methylamine-30water-NPT-pos-1_08340 FINAL SINGLE POINT ENERGY -95.740095036768 Magnitude (Debye) : 1.39324 N 2.083808 -1.635199 3.894675 H 1.945332 -0.852139 3.303884 H 1.390200 -1.509889 4.672988 C 1.737515 -2.900703 3.168405 H 0.766285 -2.770419 2.574111 H 2.589471 -3.240374 2.564035 H 1.629793 -3.623612 3.948740 Methylamine-30water-NPT-pos-1_08341 FINAL SINGLE POINT ENERGY -95.741242108772 Magnitude (Debye) : 1.44978 N 2.084683 -1.633686 3.888579 H 1.933160 -0.849270 3.277419 H 1.377904 -1.517998 4.655332 C 1.725902 -2.900059 3.156222 H 0.777563 -2.779597 2.569310 H 2.583062 -3.239027 2.548654 H 1.652112 -3.632930 3.940302 Methylamine-30water-NPT-pos-1_08342 FINAL SINGLE POINT ENERGY -95.741995496402 Magnitude (Debye) : 1.50880 N 2.084985 -1.632534 3.882636 H 1.920882 -0.844297 3.247304 H 1.376183 -1.529197 4.628830 C 1.714543 -2.898770 3.144074 H 0.798233 -2.789767 2.569153 H 2.571843 -3.233081 2.532285 H 1.668935 -3.646646 3.932128 Methylamine-30water-NPT-pos-1_08343 FINAL SINGLE POINT ENERGY -95.740580636632 Magnitude (Debye) : 1.55955 N 2.084800 -1.631487 3.876153 H 1.909868 -0.842616 3.218837 H 1.382355 -1.542004 4.597758 C 1.704286 -2.897194 3.132539 H 0.819873 -2.799508 2.569656 H 2.556059 -3.222501 2.514976 H 1.679766 -3.662058 3.921782 Methylamine-30water-NPT-pos-1_08344 FINAL SINGLE POINT ENERGY -95.738053581119 Magnitude (Debye) : 1.59430 N 2.084421 -1.630441 3.868371 H 1.901299 -0.847854 3.196094 H 1.390887 -1.554682 4.569130 C 1.696028 -2.895675 3.122314 H 0.832031 -2.807223 2.565493 H 2.537110 -3.207855 2.496291 H 1.684376 -3.676468 3.907068 Methylamine-30water-NPT-pos-1_08345 FINAL SINGLE POINT ENERGY -95.737753929817 Magnitude (Debye) : 1.60851 N 2.084223 -1.629472 3.858672 H 1.895824 -0.860941 3.180972 H 1.395307 -1.565666 4.550507 C 1.690345 -2.894422 3.113904 H 0.826834 -2.811693 2.552792 H 2.517215 -3.190164 2.475363 H 1.682807 -3.688001 3.886865 Methylamine-30water-NPT-pos-1_08346 FINAL SINGLE POINT ENERGY -95.740256585457 Magnitude (Debye) : 1.60006 N 2.084398 -1.628815 3.846876 H 1.893380 -0.879952 3.172851 H 1.392169 -1.574019 4.545909 C 1.687098 -2.893443 3.107289 H 0.804249 -2.812557 2.532462 H 2.498755 -3.170625 2.451158 H 1.675404 -3.696048 3.861458 Methylamine-30water-NPT-pos-1_08347 FINAL SINGLE POINT ENERGY -95.742065968745 Magnitude (Debye) : 1.57147 N 2.084765 -1.628834 3.833437 H 1.893100 -0.900322 3.168591 H 1.383859 -1.579514 4.552979 C 1.685523 -2.892565 3.101901 H 0.771734 -2.810186 2.509936 H 2.483417 -3.150299 2.423001 H 1.662809 -3.701360 3.832469 Methylamine-30water-NPT-pos-1_08348 FINAL SINGLE POINT ENERGY -95.741195908656 Magnitude (Debye) : 1.53194 N 2.084919 -1.629978 3.819254 H 1.893480 -0.915801 3.163271 H 1.376624 -1.582297 4.564858 C 1.684734 -2.891520 3.096905 H 0.738883 -2.805182 2.491612 H 2.471531 -3.129914 2.391182 H 1.645931 -3.705812 3.802455 Methylamine-30water-NPT-pos-1_08349 FINAL SINGLE POINT ENERGY -95.739557260996 Magnitude (Debye) : 1.49473 N 2.084494 -1.632622 3.805236 H 1.893017 -0.920952 3.152401 H 1.376431 -1.582578 4.574338 C 1.684080 -2.890038 3.091468 H 0.713270 -2.798054 2.482164 H 2.462031 -3.109892 2.357211 H 1.625894 -3.711743 3.774178 Methylamine-30water-NPT-pos-1_08350 FINAL SINGLE POINT ENERGY -95.739457503898 Magnitude (Debye) : 1.47169 N 2.083281 -1.636838 3.791905 H 1.891155 -0.914473 3.134971 H 1.386572 -1.580542 4.576509 C 1.683206 -2.887943 3.084934 H 0.699224 -2.789133 2.483843 H 2.453047 -3.090563 2.323493 H 1.604004 -3.720875 3.749654 Methylamine-30water-NPT-pos-1_08351 FINAL SINGLE POINT ENERGY -95.740773012817 Magnitude (Debye) : 1.46847 N 2.081239 -1.642313 3.779274 H 1.888632 -0.900239 3.114378 H 1.407150 -1.576354 4.569665 C 1.681972 -2.885235 3.076933 H 0.697871 -2.778561 2.496667 H 2.442748 -3.072375 2.292605 H 1.581785 -3.733311 3.729426 Methylamine-30water-NPT-pos-1_08352 FINAL SINGLE POINT ENERGY -95.741853231649 Magnitude (Debye) : 1.48173 N 2.078531 -1.648526 3.766995 H 1.886838 -0.884774 3.096046 H 1.435264 -1.570141 4.555541 C 1.680386 -2.882107 3.067424 H 0.707272 -2.766280 2.518665 H 2.429997 -3.055980 2.266570 H 1.560999 -3.747315 3.712561 Methylamine-30water-NPT-pos-1_08353 FINAL SINGLE POINT ENERGY -95.741390367583 Magnitude (Debye) : 1.50012 N 2.075547 -1.654987 3.754577 H 1.887020 -0.873988 3.084468 H 1.465577 -1.561945 4.539152 C 1.678590 -2.878886 3.056667 H 0.722391 -2.751993 2.546047 H 2.414678 -3.042190 2.246342 H 1.543526 -3.760086 3.697356 Methylamine-30water-NPT-pos-1_08354 FINAL SINGLE POINT ENERGY -95.739793443576 Magnitude (Debye) : 1.50930 N 2.072826 -1.661363 3.741569 H 1.889875 -0.871359 3.081720 H 1.491768 -1.551720 4.527434 C 1.676861 -2.875942 3.045146 H 0.735389 -2.735144 2.573612 H 2.397704 -3.031867 2.231559 H 1.531101 -3.768902 3.682197 Methylamine-30water-NPT-pos-1_08355 FINAL SINGLE POINT ENERGY -95.738978275836 Magnitude (Debye) : 1.49810 N 2.070857 -1.667510 3.727827 H 1.895461 -0.877294 3.087106 H 1.509343 -1.539657 4.525701 C 1.675498 -2.873596 3.033412 H 0.737526 -2.715092 2.595986 H 2.380776 -3.025772 2.220579 H 1.524996 -3.772000 3.666116 Methylamine-30water-NPT-pos-1_08356 FINAL SINGLE POINT ENERGY -95.739496357282 Magnitude (Debye) : 1.46238 N 2.069872 -1.673443 3.713766 H 1.903207 -0.888950 3.097290 H 1.518164 -1.526779 4.533666 C 1.674541 -2.872019 3.021863 H 0.723417 -2.691749 2.609787 H 2.365899 -3.024398 2.210834 H 1.525773 -3.768996 3.649009 Methylamine-30water-NPT-pos-1_08357 FINAL SINGLE POINT ENERGY -95.739540625167 Magnitude (Debye) : 1.40602 N 2.069863 -1.679310 3.700294 H 1.912053 -0.900636 3.106906 H 1.521813 -1.515091 4.545478 C 1.673535 -2.871152 3.010570 H 0.694828 -2.666376 2.615034 H 2.354691 -3.027817 2.199578 H 1.533170 -3.760979 3.631642 Methylamine-30water-NPT-pos-1_08358 FINAL SINGLE POINT ENERGY -95.738335016538 Magnitude (Debye) : 1.34066 N 2.070742 -1.685310 3.688403 H 1.920874 -0.905762 3.110312 H 1.524617 -1.506900 4.553684 C 1.671702 -2.870715 2.999290 H 0.659484 -2.641602 2.614166 H 2.347702 -3.035579 2.184892 H 1.546171 -3.750363 3.615533 Methylamine-30water-NPT-pos-1_08359 FINAL SINGLE POINT ENERGY -95.737234978849 Magnitude (Debye) : 1.28310 N 2.072437 -1.691487 3.678716 H 1.929186 -0.900692 3.104501 H 1.529463 -1.503976 4.552761 C 1.668357 -2.870331 2.987618 H 0.626455 -2.620525 2.610029 H 2.344062 -3.046715 2.166467 H 1.563281 -3.740363 3.602611 Methylamine-30water-NPT-pos-1_08360 FINAL SINGLE POINT ENERGY -95.737170294631 Magnitude (Debye) : 1.24890 N 2.074910 -1.697560 3.671264 H 1.937545 -0.887612 3.090990 H 1.537108 -1.507113 4.540551 C 1.663141 -2.869688 2.975141 H 0.602796 -2.605790 2.604751 H 2.341737 -3.059867 2.145630 H 1.582902 -3.733942 3.594510 Methylamine-30water-NPT-pos-1_08361 FINAL SINGLE POINT ENERGY -95.737885490525 Magnitude (Debye) : 1.24609 N 2.078185 -1.703048 3.665569 H 1.947087 -0.872966 3.074472 H 1.546195 -1.515997 4.518564 C 1.656036 -2.868674 2.961587 H 0.592434 -2.599127 2.599552 H 2.338262 -3.073532 2.124624 H 1.603637 -3.732497 3.591660 Methylamine-30water-NPT-pos-1_08362 FINAL SINGLE POINT ENERGY -95.738882038316 Magnitude (Debye) : 1.27326 N 2.082384 -1.707548 3.660860 H 1.958784 -0.863455 3.059916 H 1.553466 -1.529293 4.491786 C 1.647295 -2.867429 2.946942 H 0.596050 -2.601180 2.594808 H 2.331533 -3.086327 2.105657 H 1.624335 -3.735151 3.592778 Methylamine-30water-NPT-pos-1_08363 FINAL SINGLE POINT ENERGY -95.739942951972 Magnitude (Debye) : 1.32124 N 2.087702 -1.710899 3.656293 H 1.973052 -0.863341 3.050709 H 1.554489 -1.545009 4.467449 C 1.637413 -2.866294 2.931468 H 0.610967 -2.611411 2.590073 H 2.320362 -3.097185 2.090164 H 1.643931 -3.739261 3.595194 Methylamine-30water-NPT-pos-1_08364 FINAL SINGLE POINT ENERGY -95.740994808981 Magnitude (Debye) : 1.37625 N 2.094278 -1.713193 3.651221 H 1.989698 -0.873517 3.048011 H 1.545584 -1.561316 4.451763 C 1.627124 -2.865687 2.915652 H 0.630933 -2.628049 2.583996 H 2.304742 -3.105473 2.078420 H 1.661316 -3.741740 3.595821 Methylamine-30water-NPT-pos-1_08365 FINAL SINGLE POINT ENERGY -95.741447039027 Magnitude (Debye) : 1.42449 N 2.101997 -1.714713 3.645498 H 2.008005 -0.891367 3.050616 H 1.526542 -1.577386 4.445774 C 1.617354 -2.865982 2.900116 H 0.646521 -2.648273 2.574413 H 2.285873 -3.111023 2.069420 H 1.675373 -3.740287 3.592107 Methylamine-30water-NPT-pos-1_08366 FINAL SINGLE POINT ENERGY -95.741055385393 Magnitude (Debye) : 1.45683 N 2.110427 -1.715915 3.639530 H 2.026861 -0.911041 3.055061 H 1.501452 -1.593312 4.444664 C 1.608996 -2.867392 2.885482 H 0.647850 -2.669018 2.559118 H 2.265928 -3.114090 2.061038 H 1.685122 -3.734075 3.582661 Methylamine-30water-NPT-pos-1_08367 FINAL SINGLE POINT ENERGY -95.740865541037 Magnitude (Debye) : 1.47012 N 2.118970 -1.717383 3.633958 H 2.045027 -0.924902 3.056529 H 1.476476 -1.609256 4.441400 C 1.602469 -2.869846 2.872150 H 0.630144 -2.688293 2.537559 H 2.247512 -3.115184 2.050508 H 1.689865 -3.723983 3.567542 Methylamine-30water-NPT-pos-1_08368 FINAL SINGLE POINT ENERGY -95.741384347349 Magnitude (Debye) : 1.46634 N 2.127045 -1.719617 3.629239 H 2.061552 -0.927042 3.051282 H 1.457051 -1.624862 4.430518 C 1.597467 -2.872980 2.860119 H 0.597437 -2.705788 2.511981 H 2.232814 -3.114802 2.035342 H 1.689308 -3.712530 3.548288 Methylamine-30water-NPT-pos-1_08369 FINAL SINGLE POINT ENERGY -95.741745545384 Magnitude (Debye) : 1.45295 N 2.134193 -1.722760 3.625351 H 2.076100 -0.917241 3.039479 H 1.446329 -1.639254 4.409751 C 1.593265 -2.876283 2.849012 H 0.559614 -2.722045 2.486401 H 2.222768 -3.113143 2.014454 H 1.683618 -3.703458 3.527621 Methylamine-30water-NPT-pos-1_08370 FINAL SINGLE POINT ENERGY -95.741100370097 Magnitude (Debye) : 1.44170 N 2.140144 -1.726575 3.621799 H 2.088861 -0.901092 3.025225 H 1.444608 -1.651248 4.380270 C 1.589215 -2.879288 2.838251 H 0.526731 -2.737411 2.464671 H 2.216714 -3.110021 1.988829 H 1.673379 -3.700754 3.508618 Methylamine-30water-NPT-pos-1_08371 FINAL SINGLE POINT ENERGY -95.739793795639 Magnitude (Debye) : 1.44399 N 2.144859 -1.730701 3.617828 H 2.100216 -0.886165 3.013755 H 1.449186 -1.659591 4.346473 C 1.584981 -2.881719 2.827283 H 0.505836 -2.751673 2.449402 H 2.212820 -3.105049 1.961207 H 1.659407 -3.707074 3.493385 Methylamine-30water-NPT-pos-1_08372 FINAL SINGLE POINT ENERGY -95.738961530946 Magnitude (Debye) : 1.46579 N 2.148508 -1.734888 3.612659 H 2.110529 -0.878454 3.008844 H 1.454795 -1.663149 4.315177 C 1.580530 -2.883574 2.815780 H 0.500299 -2.764128 2.441783 H 2.208965 -3.097961 1.935008 H 1.642582 -3.722326 3.481902 Methylamine-30water-NPT-pos-1_08373 FINAL SINGLE POINT ENERGY -95.739631799598 Magnitude (Debye) : 1.50507 N 2.151339 -1.739087 3.605704 H 2.120107 -0.880824 3.011761 H 1.455549 -1.661143 4.293368 C 1.576043 -2.885098 2.803724 H 0.509901 -2.773725 2.441648 H 2.203521 -3.088823 1.913186 H 1.623831 -3.743569 3.472023 Methylamine-30water-NPT-pos-1_08374 FINAL SINGLE POINT ENERGY -95.741315785240 Magnitude (Debye) : 1.55221 N 2.153423 -1.743448 3.596831 H 2.129194 -0.892618 3.021112 H 1.448616 -1.653475 4.284487 C 1.571865 -2.886650 2.791369 H 0.530836 -2.779165 2.447524 H 2.195810 -3.078086 1.897442 H 1.604221 -3.766363 3.460638 Methylamine-30water-NPT-pos-1_08375 FINAL SINGLE POINT ENERGY -95.741715083361 Magnitude (Debye) : 1.59334 N 2.154493 -1.748295 3.586495 H 2.137975 -0.909642 3.033021 H 1.436566 -1.641007 4.286276 C 1.568491 -2.888562 2.779157 H 0.555684 -2.778986 2.456690 H 2.186242 -3.066524 1.887857 H 1.584972 -3.786455 3.445020 Methylamine-30water-NPT-pos-1_08376 FINAL SINGLE POINT ENERGY -95.740161227419 Magnitude (Debye) : 1.61513 N 2.154100 -1.754073 3.575540 H 2.146608 -0.924976 3.041902 H 1.425434 -1.625429 4.292733 C 1.566497 -2.891044 2.767613 H 0.574403 -2.771684 2.465577 H 2.176202 -3.055098 1.882862 H 1.567353 -3.800916 3.423646 Methylamine-30water-NPT-pos-1_08377 FINAL SINGLE POINT ENERGY -95.739480501759 Magnitude (Debye) : 1.60891 N 2.151880 -1.761178 3.564807 H 2.155293 -0.931821 3.042495 H 1.420979 -1.608762 4.297693 C 1.566287 -2.894132 2.757192 H 0.577981 -2.756086 2.470976 H 2.167702 -3.044779 1.879570 H 1.552480 -3.808638 3.396477 Methylamine-30water-NPT-pos-1_08378 FINAL SINGLE POINT ENERGY -95.741409083211 Magnitude (Debye) : 1.57255 N 2.147715 -1.769668 3.554786 H 2.164238 -0.928073 3.032785 H 1.426463 -1.592857 4.297019 C 1.567710 -2.897652 2.748090 H 0.564018 -2.732115 2.471629 H 2.162730 -3.036333 1.874600 H 1.541119 -3.810461 3.364929 Methylamine-30water-NPT-pos-1_08379 FINAL SINGLE POINT ENERGY -95.743469088886 Magnitude (Debye) : 1.51119 N 2.141781 -1.779146 3.545498 H 2.173461 -0.918317 3.015098 H 1.442104 -1.579051 4.289336 C 1.569990 -2.901200 2.740146 H 0.538605 -2.701428 2.468523 H 2.162428 -3.030109 1.865313 H 1.533545 -3.809073 3.331652 Methylamine-30water-NPT-pos-1_08380 FINAL SINGLE POINT ENERGY -95.743148338806 Magnitude (Debye) : 1.43727 N 2.134530 -1.789004 3.536617 H 2.182631 -0.910657 2.994050 H 1.465195 -1.567931 4.276183 C 1.572157 -2.904229 2.732907 H 0.511942 -2.667144 2.463549 H 2.166479 -3.025955 1.851002 H 1.529534 -3.808492 3.300027 Methylamine-30water-NPT-pos-1_08381 FINAL SINGLE POINT ENERGY -95.740939812635 Magnitude (Debye) : 1.36714 N 2.126626 -1.798743 3.527671 H 2.191196 -0.912260 2.973873 H 1.490609 -1.559194 4.261844 C 1.573473 -2.906219 2.725793 H 0.493101 -2.632896 2.458216 H 2.173135 -3.023339 1.833192 H 1.528511 -3.812794 3.273213 Methylamine-30water-NPT-pos-1_08382 FINAL SINGLE POINT ENERGY -95.739108255307 Magnitude (Debye) : 1.31515 N 2.118810 -1.808121 3.518196 H 2.198609 -0.927025 2.957061 H 1.512168 -1.551800 4.252177 C 1.573541 -2.906880 2.718292 H 0.487703 -2.602037 2.453243 H 2.179925 -3.021586 1.814841 H 1.529804 -3.824183 3.252927 Methylamine-30water-NPT-pos-1_08383 FINAL SINGLE POINT ENERGY -95.739155396830 Magnitude (Debye) : 1.28853 N 2.111692 -1.817122 3.507967 H 2.204536 -0.954971 2.944011 H 1.525299 -1.544821 4.251688 C 1.572235 -2.906279 2.710109 H 0.497652 -2.577192 2.448614 H 2.184549 -3.020101 1.799065 H 1.532836 -3.841592 3.238742 Methylamine-30water-NPT-pos-1_08384 FINAL SINGLE POINT ENERGY -95.739949868640 Magnitude (Debye) : 1.28532 N 2.105557 -1.825868 3.497233 H 2.209008 -0.992169 2.932941 H 1.529497 -1.538643 4.260216 C 1.569626 -2.904823 2.701201 H 0.521347 -2.559997 2.443672 H 2.185539 -3.018486 1.788105 H 1.537134 -3.861120 3.228520 Methylamine-30water-NPT-pos-1_08385 FINAL SINGLE POINT ENERGY -95.739176440025 Magnitude (Debye) : 1.29615 N 2.100377 -1.834569 3.486714 H 2.212517 -1.031200 2.920068 H 1.527996 -1.535149 4.272717 C 1.565964 -2.903105 2.691716 H 0.553754 -2.550820 2.437135 H 2.182566 -3.016566 1.782771 H 1.542206 -3.877893 3.219567 Methylamine-30water-NPT-pos-1_08386 FINAL SINGLE POINT ENERGY -95.736662353282 Magnitude (Debye) : 1.30915 N 2.096001 -1.843468 3.477296 H 2.215861 -1.063297 2.900826 H 1.525101 -1.536542 4.282408 C 1.561691 -2.901767 2.681929 H 0.586525 -2.548512 2.427099 H 2.176502 -3.014392 1.782277 H 1.547450 -3.887899 3.209649 Methylamine-30water-NPT-pos-1_08387 FINAL SINGLE POINT ENERGY -95.734707011486 Magnitude (Debye) : 1.31498 N 2.092349 -1.852630 3.469592 H 2.219518 -1.082831 2.872861 H 1.523962 -1.544149 4.283945 C 1.557387 -2.901390 2.672186 H 0.609228 -2.550579 2.411274 H 2.169262 -3.012222 1.784405 H 1.552156 -3.889047 3.197530 Methylamine-30water-NPT-pos-1_08388 FINAL SINGLE POINT ENERGY -95.734987922552 Magnitude (Debye) : 1.30887 N 2.089499 -1.861768 3.463645 H 2.222960 -1.090873 2.838798 H 1.525686 -1.557919 4.274982 C 1.553520 -2.902346 2.662801 H 0.613139 -2.554431 2.387851 H 2.163355 -3.010451 1.786033 H 1.555547 -3.881572 3.183160 Methylamine-30water-NPT-pos-1_08389 FINAL SINGLE POINT ENERGY -95.736551498922 Magnitude (Debye) : 1.29065 N 2.087667 -1.870395 3.458955 H 2.224859 -1.093423 2.805222 H 1.529185 -1.576416 4.256669 C 1.550099 -2.904622 2.653886 H 0.596450 -2.559339 2.356917 H 2.161084 -3.009475 1.784104 H 1.556847 -3.868083 3.167676 Methylamine-30water-NPT-pos-1_08390 FINAL SINGLE POINT ENERGY -95.737245692784 Magnitude (Debye) : 1.26541 N 2.087127 -1.878139 3.454739 H 2.223939 -1.096844 2.779070 H 1.531351 -1.597062 4.233517 C 1.546644 -2.907814 2.645229 H 0.565502 -2.566908 2.321019 H 2.163610 -3.009538 1.776856 H 1.555368 -3.853233 3.153222 Methylamine-30water-NPT-pos-1_08391 FINAL SINGLE POINT ENERGY -95.736886804910 Magnitude (Debye) : 1.24405 N 2.088116 -1.884897 3.450193 H 2.219573 -1.105016 2.765006 H 1.527878 -1.616767 4.212102 C 1.542565 -2.911345 2.636347 H 0.530431 -2.579436 2.284061 H 2.170401 -3.010679 1.764647 H 1.550632 -3.842616 3.142376 Methylamine-30water-NPT-pos-1_08392 FINAL SINGLE POINT ENERGY -95.737288276874 Magnitude (Debye) : 1.23993 N 2.090693 -1.890790 3.444786 H 2.211915 -1.118537 2.764460 H 1.515339 -1.633137 4.197896 C 1.537502 -2.914759 2.626695 H 0.500411 -2.598287 2.249802 H 2.179467 -3.012827 1.749752 H 1.542441 -3.840672 3.137064 Methylamine-30water-NPT-pos-1_08393 FINAL SINGLE POINT ENERGY -95.738889792118 Magnitude (Debye) : 1.26301 N 2.094581 -1.896069 3.438533 H 2.201819 -1.134640 2.775425 H 1.493808 -1.645694 4.191655 C 1.531382 -2.917935 2.615895 H 0.481602 -2.623442 2.221046 H 2.188202 -3.015954 1.735295 H 1.530917 -3.848433 3.137380 Methylamine-30water-NPT-pos-1_08394 FINAL SINGLE POINT ENERGY -95.740207353642 Magnitude (Debye) : 1.31508 N 2.099166 -1.901090 3.432011 H 2.190614 -1.147471 2.792716 H 1.467356 -1.655826 4.189158 C 1.524356 -2.921103 2.603857 H 0.476855 -2.653680 2.199392 H 2.194287 -3.020170 1.724056 H 1.516508 -3.862989 3.141292 Methylamine-30water-NPT-pos-1_08395 FINAL SINGLE POINT ENERGY -95.740833534735 Magnitude (Debye) : 1.38851 N 2.103709 -1.906286 3.426021 H 2.179677 -1.149680 2.809513 H 1.441716 -1.665545 4.184569 C 1.516725 -2.924688 2.590766 H 0.485779 -2.686855 2.185156 H 2.196299 -3.025731 1.717662 H 1.499979 -3.879176 3.145569 Methylamine-30water-NPT-pos-1_08396 FINAL SINGLE POINT ENERGY -95.741672258784 Magnitude (Debye) : 1.46889 N 2.107593 -1.911964 3.421120 H 2.169839 -1.136457 2.820909 H 1.421672 -1.676400 4.173646 C 1.508940 -2.929118 2.577013 H 0.504622 -2.720111 2.177245 H 2.194002 -3.033020 1.716242 H 1.482341 -3.891937 3.147112 Methylamine-30water-NPT-pos-1_08397 FINAL SINGLE POINT ENERGY -95.742168987186 Magnitude (Debye) : 1.54021 N 2.110449 -1.918032 3.417327 H 2.161135 -1.109718 2.827124 H 1.409721 -1.689085 4.155029 C 1.501618 -2.934704 2.563145 H 0.526156 -2.750099 2.173061 H 2.188400 -3.042513 1.718432 H 1.464731 -3.897865 3.143862 Methylamine-30water-NPT-pos-1_08398 FINAL SINGLE POINT ENERGY -95.741353771865 Magnitude (Debye) : 1.59041 N 2.112167 -1.924048 3.414200 H 2.153232 -1.077406 2.832424 H 1.405676 -1.703465 4.130348 C 1.495498 -2.941593 2.549799 H 0.540641 -2.773390 2.168836 H 2.181536 -3.054714 1.721665 H 1.448245 -3.895820 3.135204 Methylamine-30water-NPT-pos-1_08399 FINAL SINGLE POINT ENERGY -95.740355060598 Magnitude (Debye) : 1.61427 N 2.112850 -1.929544 3.411126 H 2.145961 -1.048773 2.841347 H 1.406721 -1.718724 4.103857 C 1.491190 -2.949711 2.537533 H 0.539528 -2.787259 2.161060 H 2.175927 -3.070030 1.722815 H 1.433755 -3.887024 3.122047 Methylamine-30water-NPT-pos-1_08400 FINAL SINGLE POINT ENERGY -95.740449515430 Magnitude (Debye) : 1.61264 N 2.112748 -1.934258 3.407525 H 2.139464 -1.030707 2.856353 H 1.408093 -1.733678 4.081476 C 1.488801 -2.958714 2.526574 H 0.520950 -2.790588 2.148622 H 2.173635 -3.088577 1.719178 H 1.421719 -3.874840 3.106716 Methylamine-30water-NPT-pos-1_08401 FINAL SINGLE POINT ENERGY -95.741208710857 Magnitude (Debye) : 1.59108 N 2.112121 -1.938172 3.403003 H 2.134091 -1.026383 2.877374 H 1.404998 -1.747366 4.068723 C 1.487870 -2.968006 2.516698 H 0.491375 -2.784136 2.133421 H 2.175322 -3.109988 1.709546 H 1.412063 -3.864143 3.092555 Methylamine-30water-NPT-pos-1_08402 FINAL SINGLE POINT ENERGY -95.741755048261 Magnitude (Debye) : 1.55939 N 2.111041 -1.941482 3.397515 H 2.130248 -1.034939 2.902055 H 1.395509 -1.759798 4.067955 C 1.487746 -2.976903 2.507396 H 0.461195 -2.769950 2.118692 H 2.179895 -3.133368 1.694746 H 1.404281 -3.859893 3.082984 Methylamine-30water-NPT-pos-1_08403 FINAL SINGLE POINT ENERGY -95.741378230394 Magnitude (Debye) : 1.52892 N 2.109304 -1.944590 3.391442 H 2.128263 -1.051378 2.926116 H 1.382017 -1.772100 4.077056 C 1.487946 -2.984870 2.498173 H 0.439680 -2.750572 2.107202 H 2.185024 -3.157434 1.677249 H 1.397742 -3.864953 3.080029 Methylamine-30water-NPT-pos-1_08404 FINAL SINGLE POINT ENERGY -95.740198237265 Magnitude (Debye) : 1.50819 N 2.106555 -1.948088 3.385437 H 2.128302 -1.067272 2.944098 H 1.369580 -1.785806 4.090979 C 1.488212 -2.991694 2.488774 H 0.432774 -2.728511 2.100559 H 2.188136 -3.180772 1.660146 H 1.392056 -3.878417 3.083154 Methylamine-30water-NPT-pos-1_08405 FINAL SINGLE POINT ENERGY -95.739783603694 Magnitude (Debye) : 1.49993 N 2.102502 -1.952595 3.380130 H 2.130289 -1.073959 2.951191 H 1.363054 -1.801997 4.104397 C 1.488457 -2.997469 2.479242 H 0.442818 -2.705931 2.099185 H 2.187312 -3.202092 1.646112 H 1.387206 -3.896045 3.089491 Methylamine-30water-NPT-pos-1_08406 FINAL SINGLE POINT ENERGY -95.741068065772 Magnitude (Debye) : 1.50103 N 2.097058 -1.958373 3.375835 H 2.133793 -1.068217 2.945932 H 1.365260 -1.820909 4.113496 C 1.488729 -3.002451 2.469850 H 0.468699 -2.684408 2.102391 H 2.181809 -3.220428 1.636745 H 1.383384 -3.912420 3.095267 Methylamine-30water-NPT-pos-1_08407 FINAL SINGLE POINT ENERGY -95.742326682166 Magnitude (Debye) : 1.50426 N 2.090404 -1.965138 3.372443 H 2.137913 -1.054981 2.931236 H 1.376374 -1.841957 4.116765 C 1.489220 -3.006925 2.461010 H 0.505859 -2.664622 2.108379 H 2.172260 -3.235255 1.632265 H 1.380753 -3.923026 3.097241 Methylamine-30water-NPT-pos-1_08408 FINAL SINGLE POINT ENERGY -95.741537577193 Magnitude (Debye) : 1.50133 N 2.082973 -1.972329 3.369555 H 2.141408 -1.043437 2.912364 H 1.393927 -1.863962 4.115309 C 1.490291 -3.011148 2.453215 H 0.546412 -2.646020 2.114269 H 2.160616 -3.246544 1.631493 H 1.379280 -3.925340 3.093514 Methylamine-30water-NPT-pos-1_08409 FINAL SINGLE POINT ENERGY -95.739129003093 Magnitude (Debye) : 1.48600 N 2.075377 -1.979466 3.366658 H 2.143046 -1.041613 2.894295 H 1.413290 -1.885456 4.112725 C 1.492400 -3.015312 2.446962 H 0.580427 -2.626847 2.116505 H 2.149817 -3.254699 1.632124 H 1.378646 -3.919194 3.083819 Methylamine-30water-NPT-pos-1_08410 FINAL SINGLE POINT ENERGY -95.737578595499 Magnitude (Debye) : 1.45563 N 2.068274 -1.986305 3.363276 H 2.141915 -1.053769 2.880378 H 1.429014 -1.905065 4.113962 C 1.495877 -3.019448 2.442591 H 0.599579 -2.605290 2.112071 H 2.143072 -3.260325 1.631402 H 1.378195 -3.906812 3.069558 Methylamine-30water-NPT-pos-1_08411 FINAL SINGLE POINT ENERGY -95.738014229317 Magnitude (Debye) : 1.41116 N 2.062158 -1.992843 3.359166 H 2.137590 -1.079791 2.871872 H 1.437253 -1.921898 4.122659 C 1.500623 -3.023260 2.440065 H 0.601749 -2.581615 2.100102 H 2.142809 -3.263862 1.627208 H 1.376928 -3.892585 3.053626 Methylamine-30water-NPT-pos-1_08412 FINAL SINGLE POINT ENERGY -95.738469899742 Magnitude (Debye) : 1.35794 N 2.057191 -1.999318 3.354518 H 2.130209 -1.115057 2.867700 H 1.437899 -1.935735 4.138329 C 1.506129 -3.026145 2.438913 H 0.591795 -2.559046 2.082272 H 2.149751 -3.265266 1.619154 H 1.373628 -3.882218 3.039748 Methylamine-30water-NPT-pos-1_08413 FINAL SINGLE POINT ENERGY -95.737208885558 Magnitude (Debye) : 1.30614 N 2.053221 -2.006200 3.349961 H 2.120441 -1.150740 2.864405 H 1.434218 -1.946836 4.156307 C 1.511789 -3.027484 2.438417 H 0.577646 -2.542164 2.061546 H 2.162726 -3.264013 1.608918 H 1.367249 -3.880705 3.031025 Methylamine-30water-NPT-pos-1_08414 FINAL SINGLE POINT ENERGY -95.735590314276 Magnitude (Debye) : 1.26814 N 2.049979 -2.014050 3.346300 H 2.109209 -1.176134 2.857225 H 1.430405 -1.955588 4.170561 C 1.517130 -3.027005 2.437936 H 0.566341 -2.534822 2.040787 H 2.179337 -3.259429 1.599535 H 1.357488 -3.889689 3.028146 Methylamine-30water-NPT-pos-1_08415 FINAL SINGLE POINT ENERGY -95.735879573029 Magnitude (Debye) : 1.25416 N 2.047272 -2.023141 3.344109 H 2.097139 -1.184458 2.843294 H 1.429434 -1.962292 4.176526 C 1.521841 -3.024940 2.437106 H 0.562442 -2.539166 2.022108 H 2.196968 -3.251105 1.594167 H 1.345192 -3.906367 3.028811 Methylamine-30water-NPT-pos-1_08416 FINAL SINGLE POINT ENERGY -95.737609928786 Magnitude (Debye) : 1.26859 N 2.045085 -2.033106 3.343439 H 2.084259 -1.177929 2.824728 H 1.432148 -1.967095 4.172503 C 1.525731 -3.021885 2.435829 H 0.567877 -2.555514 2.006721 H 2.213603 -3.239141 1.595074 H 1.332186 -3.925138 3.029085 Methylamine-30water-NPT-pos-1_08417 FINAL SINGLE POINT ENERGY -95.738954982243 Magnitude (Debye) : 1.30791 N 2.043554 -2.043123 3.343887 H 2.070426 -1.165425 2.807428 H 1.437179 -1.970029 4.159994 C 1.528738 -3.018570 2.434172 H 0.582083 -2.582505 1.994880 H 2.228259 -3.224199 1.603079 H 1.320699 -3.940327 3.025336 Methylamine-30water-NPT-pos-1_08418 FINAL SINGLE POINT ENERGY -95.739384875628 Magnitude (Debye) : 1.36187 N 2.042904 -2.052365 3.344883 H 2.055868 -1.156170 2.797289 H 1.441324 -1.971047 4.143339 C 1.530961 -3.015695 2.432297 H 0.602052 -2.617260 1.985775 H 2.241131 -3.207425 1.617424 H 1.312813 -3.948051 3.015406 Methylamine-30water-NPT-pos-1_08419 FINAL SINGLE POINT ENERGY -95.739461417224 Magnitude (Debye) : 1.41746 N 2.043355 -2.060262 3.345925 H 2.041269 -1.156048 2.797877 H 1.440529 -1.970095 4.128354 C 1.532675 -3.013826 2.430434 H 0.622491 -2.655671 1.977445 H 2.253479 -3.190280 1.635947 H 1.310086 -3.946992 2.998963 Methylamine-30water-NPT-pos-1_08420 FINAL SINGLE POINT ENERGY -95.739952149469 Magnitude (Debye) : 1.46287 N 2.045002 -2.066542 3.346771 H 2.027605 -1.166736 2.809873 H 1.431764 -1.967328 4.119687 C 1.534299 -3.013318 2.428814 H 0.636824 -2.693095 1.967095 H 2.267231 -3.174273 1.655579 H 1.313312 -3.938627 2.977461 Methylamine-30water-NPT-pos-1_08421 FINAL SINGLE POINT ENERGY -95.740670721617 Magnitude (Debye) : 1.49028 N 2.047680 -2.071215 3.347597 H 2.015929 -1.185668 2.831116 H 1.415017 -1.963453 4.118212 C 1.536242 -3.014215 2.427539 H 0.639756 -2.725593 1.952265 H 2.284204 -3.160645 1.673168 H 1.322370 -3.927176 2.953931 Methylamine-30water-NPT-pos-1_08422 FINAL SINGLE POINT ENERGY -95.740403724026 Magnitude (Debye) : 1.49774 N 2.050974 -2.074566 3.348981 H 2.007122 -1.206177 2.856847 H 1.393552 -1.959793 4.120916 C 1.538712 -3.016199 2.426404 H 0.630419 -2.751095 1.932511 H 2.305135 -3.150084 1.686426 H 1.336267 -3.918958 2.932467 Methylamine-30water-NPT-pos-1_08423 FINAL SINGLE POINT ENERGY -95.739139868784 Magnitude (Debye) : 1.49031 N 2.054369 -2.077108 3.351655 H 2.001694 -1.218846 2.880741 H 1.372109 -1.957912 4.123316 C 1.541669 -3.018742 2.424910 H 0.613120 -2.769510 1.910077 H 2.329053 -3.142661 1.694537 H 1.353591 -3.920430 2.917023 Methylamine-30water-NPT-pos-1_08424 FINAL SINGLE POINT ENERGY -95.738853647123 Magnitude (Debye) : 1.47810 N 2.057411 -2.079318 3.356160 H 1.999808 -1.215882 2.897572 H 1.354828 -1.959091 4.121898 C 1.544954 -3.021426 2.422518 H 0.594831 -2.781903 1.888791 H 2.353457 -3.138002 1.698070 H 1.373315 -3.934908 2.909644 Methylamine-30water-NPT-pos-1_08425 FINAL SINGLE POINT ENERGY -95.739973061593 Magnitude (Debye) : 1.47111 N 2.059779 -2.081259 3.362562 H 2.001634 -1.196941 2.906361 H 1.344052 -1.963982 4.115219 C 1.548434 -3.024199 2.418927 H 0.582100 -2.789665 1.872439 H 2.375181 -3.135555 1.698359 H 1.395296 -3.960221 2.909357 Methylamine-30water-NPT-pos-1_08426 FINAL SINGLE POINT ENERGY -95.740793547403 Magnitude (Debye) : 1.47433 N 2.061318 -2.082537 3.370448 H 2.007475 -1.169703 2.910414 H 1.339914 -1.972515 4.104103 C 1.552088 -3.027336 2.414161 H 0.579351 -2.794091 1.863750 H 2.391393 -3.134774 1.696786 H 1.419914 -3.989839 2.912947 Methylamine-30water-NPT-pos-1_08427 FINAL SINGLE POINT ENERGY -95.740757064950 Magnitude (Debye) : 1.48670 N 2.062070 -2.082667 3.379161 H 2.017446 -1.144394 2.914358 H 1.340347 -1.983997 4.091431 C 1.556038 -3.031188 2.408487 H 0.588349 -2.796184 1.863973 H 2.400320 -3.135182 1.694280 H 1.447363 -4.016265 2.916747 Methylamine-30water-NPT-pos-1_08428 FINAL SINGLE POINT ENERGY -95.740758539654 Magnitude (Debye) : 1.50324 N 2.062255 -2.081381 3.388006 H 2.031209 -1.128923 2.921746 H 1.341574 -1.997345 4.081490 C 1.560543 -3.035994 2.402325 H 0.608064 -2.796529 1.872746 H 2.401625 -3.136358 1.691052 H 1.477272 -4.033723 2.917947 Methylamine-30water-NPT-pos-1_08429 FINAL SINGLE POINT ENERGY -95.741501940816 Magnitude (Debye) : 1.51746 N 2.062169 -2.078700 3.396400 H 2.047997 -1.127141 2.934282 H 1.339503 -2.011433 4.078504 C 1.565977 -3.041805 2.396199 H 0.634607 -2.795159 1.888064 H 2.396493 -3.137902 1.686511 H 1.508701 -4.039267 2.915074 Methylamine-30water-NPT-pos-1_08430 FINAL SINGLE POINT ENERGY -95.742492828411 Magnitude (Debye) : 1.52312 N 2.062016 -2.074907 3.404033 H 2.066764 -1.138585 2.951725 H 1.331962 -2.025425 4.084512 C 1.572794 -3.048478 2.390684 H 0.661525 -2.791486 1.906513 H 2.387410 -3.139387 1.679356 H 1.540324 -4.033031 2.908086 Methylamine-30water-NPT-pos-1_08431 FINAL SINGLE POINT ENERGY -95.742384152958 Magnitude (Debye) : 1.51598 N 2.061787 -2.070548 3.410974 H 2.086398 -1.158404 2.971864 H 1.320251 -2.038813 4.098027 C 1.581434 -3.055675 2.386298 H 0.681250 -2.784533 1.924153 H 2.377582 -3.140305 1.667910 H 1.570656 -4.018211 2.898376 Methylamine-30water-NPT-pos-1_08432 FINAL SINGLE POINT ENERGY -95.740703660323 Magnitude (Debye) : 1.49445 N 2.061295 -2.066415 3.417609 H 2.105978 -1.177766 2.990710 H 1.308367 -2.051183 4.114874 C 1.592126 -3.062824 2.383308 H 0.688305 -2.773754 1.938230 H 2.369941 -3.140026 1.650785 H 1.598325 -4.000781 2.888673 Methylamine-30water-NPT-pos-1_08433 FINAL SINGLE POINT ENERGY -95.738889209439 Magnitude (Debye) : 1.45929 N 2.060320 -2.063377 3.424408 H 2.124972 -1.186525 3.003755 H 1.300688 -2.062006 4.130382 C 1.604706 -3.069123 2.381586 H 0.682518 -2.760105 1.948649 H 2.366087 -3.137818 1.627733 H 1.622323 -3.988309 2.882486 Methylamine-30water-NPT-pos-1_08434 FINAL SINGLE POINT ENERGY -95.738629225531 Magnitude (Debye) : 1.41464 N 2.058764 -2.061957 3.431600 H 2.142962 -1.179211 3.008761 H 1.300040 -2.070648 4.141175 C 1.618671 -3.073744 2.380709 H 0.668942 -2.746232 1.957627 H 2.365758 -3.132989 1.600240 H 1.642142 -3.987156 2.882651 Methylamine-30water-NPT-pos-1_08435 FINAL SINGLE POINT ENERGY -95.739038481705 Magnitude (Debye) : 1.36927 N 2.056752 -2.062013 3.438990 H 2.158984 -1.159449 3.007784 H 1.306790 -2.076513 4.146062 C 1.633439 -3.076196 2.380276 H 0.654662 -2.735476 1.967956 H 2.367256 -3.125090 1.571373 H 1.657726 -3.998959 2.889451 Methylamine-30water-NPT-pos-1_08436 FINAL SINGLE POINT ENERGY -95.738239547736 Magnitude (Debye) : 1.33416 N 2.054647 -2.062950 3.446057 H 2.171479 -1.136823 3.005611 H 1.318722 -2.079224 4.146257 C 1.648533 -3.076508 2.380141 H 0.645768 -2.730715 1.981648 H 2.368463 -3.114050 1.544924 H 1.669375 -4.019574 2.900075 Methylamine-30water-NPT-pos-1_08437 FINAL SINGLE POINT ENERGY -95.736507239828 Magnitude (Debye) : 1.31749 N 2.052954 -2.064158 3.452197 H 2.178961 -1.120621 3.006733 H 1.331565 -2.078747 4.145023 C 1.663611 -3.075067 2.380404 H 0.646009 -2.733731 1.999487 H 2.367791 -3.100141 1.524336 H 1.677742 -4.041711 2.910135 Methylamine-30water-NPT-pos-1_08438 FINAL SINGLE POINT ENERGY -95.735821868577 Magnitude (Debye) : 1.32140 N 2.052174 -2.065230 3.456915 H 2.180581 -1.116462 3.013725 H 1.340406 -2.075388 4.146411 C 1.678439 -3.072351 2.381287 H 0.656496 -2.745042 2.021096 H 2.364714 -3.083841 1.511887 H 1.683819 -4.058429 2.915640 Methylamine-30water-NPT-pos-1_08439 FINAL SINGLE POINT ENERGY -95.737275653636 Magnitude (Debye) : 1.34211 N 2.052619 -2.066023 3.460003 H 2.176324 -1.125516 3.026897 H 1.342027 -2.069719 4.153015 C 1.692867 -3.068770 2.383052 H 0.675700 -2.763931 2.045117 H 2.359928 -3.065690 1.508240 H 1.688847 -4.065131 2.914083 Methylamine-30water-NPT-pos-1_08440 FINAL SINGLE POINT ENERGY -95.739411567992 Magnitude (Debye) : 1.37215 N 2.054280 -2.066663 3.461678 H 2.166996 -1.144412 3.044326 H 1.336775 -2.062518 4.164103 C 1.706847 -3.064626 2.385968 H 0.699548 -2.788576 2.069407 H 2.355241 -3.046158 1.512323 H 1.694180 -4.060230 2.904732 Methylamine-30water-NPT-pos-1_08441 FINAL SINGLE POINT ENERGY -95.739864401348 Magnitude (Debye) : 1.40270 N 2.056869 -2.067537 3.462548 H 2.154087 -1.165394 3.062056 H 1.328144 -2.054764 4.175996 C 1.720431 -3.060089 2.390271 H 0.721936 -2.816363 2.091337 H 2.353224 -3.025553 1.521579 H 1.701179 -4.045308 2.888618 Methylamine-30water-NPT-pos-1_08442 FINAL SINGLE POINT ENERGY -95.738792643053 Magnitude (Debye) : 1.42521 N 2.060006 -2.069186 3.463389 H 2.139331 -1.178121 3.075041 H 1.320522 -2.047576 4.184305 C 1.733711 -3.055144 2.396079 H 0.736368 -2.844493 2.108340 H 2.356543 -3.003976 1.532687 H 1.711121 -4.025100 2.868427 Methylamine-30water-NPT-pos-1_08443 FINAL SINGLE POINT ENERGY -95.738644579150 Magnitude (Debye) : 1.43342 N 2.063414 -2.071940 3.464818 H 2.123938 -1.175004 3.079577 H 1.317146 -2.042048 4.185958 C 1.746675 -3.049557 2.403262 H 0.738879 -2.870794 2.118730 H 2.367022 -2.981368 1.542746 H 1.725115 -4.006921 2.848091 Methylamine-30water-NPT-pos-1_08444 FINAL SINGLE POINT ENERGY -95.740029385822 Magnitude (Debye) : 1.42661 N 2.067007 -2.075512 3.467043 H 2.108185 -1.157210 3.075847 H 1.319136 -2.039056 4.180126 C 1.759091 -3.042966 2.411406 H 0.730436 -2.894166 2.122331 H 2.384813 -2.957686 1.550468 H 1.744033 -3.998594 2.831650 Methylamine-30water-NPT-pos-1_08445 FINAL SINGLE POINT ENERGY -95.741273340662 Magnitude (Debye) : 1.41136 N 2.070864 -2.079089 3.469877 H 2.091989 -1.133761 3.067458 H 1.325340 -2.039139 4.168362 C 1.770569 -3.035206 2.419944 H 0.716464 -2.914329 2.120374 H 2.408223 -2.933128 1.556602 H 1.768502 -4.004591 2.821452 Methylamine-30water-NPT-pos-1_08446 FINAL SINGLE POINT ENERGY -95.741141084388 Magnitude (Debye) : 1.39907 N 2.075149 -2.081790 3.472951 H 2.075609 -1.115032 3.058727 H 1.332692 -2.042471 4.154219 C 1.780755 -3.026578 2.428366 H 0.704015 -2.931300 2.114818 H 2.434337 -2.908234 1.563284 H 1.798803 -4.022955 2.817028 Methylamine-30water-NPT-pos-1_08447 FINAL SINGLE POINT ENERGY -95.740084759473 Magnitude (Debye) : 1.40019 N 2.080032 -2.082986 3.475901 H 2.059721 -1.108154 3.052814 H 1.337232 -2.048933 4.142210 C 1.789472 -3.017793 2.436298 H 0.699135 -2.945079 2.107666 H 2.459978 -2.883776 1.572871 H 1.834625 -4.046407 2.815906 Methylamine-30water-NPT-pos-1_08448 FINAL SINGLE POINT ENERGY -95.739605476940 Magnitude (Debye) : 1.41881 N 2.085577 -2.082371 3.478526 H 2.045149 -1.115765 3.051210 H 1.335977 -2.058256 4.136010 C 1.796763 -3.009658 2.443469 H 0.705574 -2.955608 2.100570 H 2.482524 -2.860543 1.586942 H 1.874921 -4.066357 2.815335 Methylamine-30water-NPT-pos-1_08449 FINAL SINGLE POINT ENERGY -95.740337417016 Magnitude (Debye) : 1.45104 N 2.091639 -2.079951 3.480918 H 2.032561 -1.136010 3.053693 H 1.328841 -2.070132 4.136701 C 1.802861 -3.002837 2.449694 H 0.724379 -2.962835 2.094614 H 2.500383 -2.839148 1.605782 H 1.918039 -4.076098 2.813365 Methylamine-30water-NPT-pos-1_08450 FINAL SINGLE POINT ENERGY -95.741109746207 Magnitude (Debye) : 1.48807 N 2.097870 -2.076061 3.483484 H 2.022191 -1.162650 3.058299 H 1.318968 -2.084137 4.142526 C 1.808161 -2.997762 2.454890 H 0.753792 -2.966785 2.090169 H 2.513214 -2.819888 1.628252 H 1.962018 -4.072050 2.809083 Methylamine-30water-NPT-pos-1_08451 FINAL SINGLE POINT ENERGY -95.740624681740 Magnitude (Debye) : 1.52102 N 2.103863 -2.071329 3.486829 H 2.013627 -1.185845 3.061504 H 1.311066 -2.099563 4.150337 C 1.813194 -2.994613 2.459113 H 0.789231 -2.967603 2.086732 H 2.521920 -2.802666 1.651942 H 2.004920 -4.053968 2.802536 Methylamine-30water-NPT-pos-1_08452 FINAL SINGLE POINT ENERGY -95.739444990528 Magnitude (Debye) : 1.54349 N 2.109294 -2.066461 3.491516 H 2.005890 -1.195461 3.059554 H 1.309274 -2.115379 4.157335 C 1.818589 -2.993299 2.462541 H 0.823708 -2.965557 2.082882 H 2.528375 -2.786995 1.673597 H 2.045167 -4.024883 2.794645 Methylamine-30water-NPT-pos-1_08453 FINAL SINGLE POINT ENERGY -95.738779549862 Magnitude (Debye) : 1.55150 N 2.113969 -2.061803 3.497775 H 1.998122 -1.187189 3.051292 H 1.315795 -2.130380 4.162102 C 1.824950 -2.993439 2.465394 H 0.849506 -2.961024 2.076711 H 2.534803 -2.772120 1.689863 H 2.081914 -3.990938 2.787151 Methylamine-30water-NPT-pos-1_08454 FINAL SINGLE POINT ENERGY -95.738391526404 Magnitude (Debye) : 1.54379 N 2.117810 -2.057113 3.505351 H 1.990326 -1.165703 3.039865 H 1.330376 -2.143431 4.164993 C 1.832644 -2.994375 2.467791 H 0.861449 -2.954527 2.066979 H 2.542881 -2.757318 1.698280 H 2.115274 -3.960613 2.782422 Methylamine-30water-NPT-pos-1_08455 FINAL SINGLE POINT ENERGY -95.737869532384 Magnitude (Debye) : 1.52243 N 2.120862 -2.051838 3.513629 H 1.983221 -1.140550 3.030827 H 1.350381 -2.153742 4.168092 C 1.841629 -2.995328 2.469629 H 0.859859 -2.946846 2.054372 H 2.552944 -2.742278 1.698128 H 2.146009 -3.942342 2.782746 Methylamine-30water-NPT-pos-1_08456 FINAL SINGLE POINT ENERGY -95.737661789493 Magnitude (Debye) : 1.49266 N 2.123291 -2.045505 3.521878 H 1.977573 -1.120369 3.029131 H 1.371523 -2.161052 4.174717 C 1.851583 -2.995679 2.470653 H 0.850165 -2.939062 2.041519 H 2.563815 -2.727355 1.690666 H 2.174403 -3.940583 2.789100 Methylamine-30water-NPT-pos-1_08457 FINAL SINGLE POINT ENERGY -95.738188451210 Magnitude (Debye) : 1.46178 N 2.125304 -2.037899 3.529459 H 1.973784 -1.110203 3.037587 H 1.389468 -2.165567 4.188135 C 1.862195 -2.995225 2.470657 H 0.839657 -2.932387 2.031728 H 2.573408 -2.713512 1.678587 H 2.199169 -3.953211 2.800295 Methylamine-30water-NPT-pos-1_08458 FINAL SINGLE POINT ENERGY -95.739350072997 Magnitude (Debye) : 1.43677 N 2.127018 -2.029109 3.536006 H 1.971729 -1.110983 3.056542 H 1.402017 -2.167633 4.209694 C 1.873306 -2.994115 2.469605 H 0.834532 -2.927891 2.027731 H 2.579660 -2.701969 1.665053 H 2.217745 -3.973133 2.813496 Methylamine-30water-NPT-pos-1_08459 FINAL SINGLE POINT ENERGY -95.740532762574 Magnitude (Debye) : 1.42191 N 2.128390 -2.019543 3.541546 H 1.970672 -1.119458 3.083882 H 1.410289 -2.167390 4.237614 C 1.884849 -2.992617 2.467633 H 0.838560 -2.926304 2.031096 H 2.581304 -2.693788 1.652799 H 2.227653 -3.992226 2.825565 Methylamine-30water-NPT-pos-1_08460 FINAL SINGLE POINT ENERGY -95.741105864779 Magnitude (Debye) : 1.41797 N 2.129293 -2.009906 3.546468 H 1.969205 -1.128315 3.115225 H 1.417733 -2.164777 4.267694 C 1.896772 -2.990947 2.465010 H 0.852791 -2.927946 2.042112 H 2.578274 -2.689556 1.643519 H 2.227566 -4.004166 2.834079 Methylamine-30water-NPT-pos-1_08461 FINAL SINGLE POINT ENERGY -95.741572521448 Magnitude (Debye) : 1.42271 N 2.129654 -2.001052 3.551311 H 1.965448 -1.127832 3.144962 H 1.427955 -2.159835 4.295260 C 1.909006 -2.989203 2.462114 H 0.875548 -2.932706 2.059818 H 2.571772 -2.689230 1.637568 H 2.217679 -4.005496 2.837767 Methylamine-30water-NPT-pos-1_08462 FINAL SINGLE POINT ENERGY -95.742824934200 Magnitude (Debye) : 1.43134 N 2.129496 -1.993597 3.556462 H 1.957919 -1.110966 3.168886 H 1.443066 -2.152984 4.316882 C 1.921486 -2.987347 2.459399 H 0.902518 -2.940053 2.082097 H 2.564064 -2.692150 1.633950 H 2.199687 -3.995880 2.836643 Methylamine-30water-NPT-pos-1_08463 FINAL SINGLE POINT ENERGY -95.743598368992 Magnitude (Debye) : 1.43739 N 2.128897 -1.987498 3.561909 H 1.946685 -1.079238 3.186725 H 1.463052 -2.145124 4.331281 C 1.934168 -2.985184 2.457342 H 0.927298 -2.949084 2.105958 H 2.558010 -2.697208 1.630669 H 2.176573 -3.978176 2.832069 Methylamine-30water-NPT-pos-1_08464 FINAL SINGLE POINT ENERGY -95.742093785137 Magnitude (Debye) : 1.43454 N 2.127974 -1.982108 3.567278 H 1.933401 -1.042009 3.201349 H 1.485851 -2.137588 4.339576 C 1.946982 -2.982338 2.456323 H 0.943134 -2.958646 2.128220 H 2.556295 -2.703186 1.625511 H 2.152202 -3.958227 2.826674 Methylamine-30water-NPT-pos-1_08465 FINAL SINGLE POINT ENERGY -95.739292627313 Magnitude (Debye) : 1.41859 N 2.126909 -1.976639 3.572040 H 1.920208 -1.010123 3.215894 H 1.507954 -2.132003 4.344925 C 1.959720 -2.978295 2.456493 H 0.945953 -2.967521 2.146542 H 2.560514 -2.709165 1.617133 H 2.130555 -3.943535 2.823815 Methylamine-30water-NPT-pos-1_08466 FINAL SINGLE POINT ENERGY -95.737639921590 Magnitude (Debye) : 1.38957 N 2.125922 -1.970501 3.575710 H 1.908771 -0.991231 3.232113 H 1.525608 -2.129994 4.351311 C 1.971957 -2.972620 2.457750 H 0.936790 -2.974590 2.160106 H 2.570592 -2.714818 1.605909 H 2.114691 -3.940040 2.826254 Methylamine-30water-NPT-pos-1_08467 FINAL SINGLE POINT ENERGY -95.737854787450 Magnitude (Debye) : 1.35303 N 2.125174 -1.963440 3.578005 H 1.899875 -0.988380 3.250145 H 1.536518 -2.132741 4.361406 C 1.983152 -2.965257 2.459886 H 0.921210 -2.978928 2.169358 H 2.584938 -2.720369 1.593954 H 2.106062 -3.948400 2.834655 Methylamine-30water-NPT-pos-1_08468 FINAL SINGLE POINT ENERGY -95.738340940595 Magnitude (Debye) : 1.31837 N 2.124698 -1.955581 3.578988 H 1.893258 -0.999842 3.268712 H 1.541081 -2.140550 4.374753 C 1.992818 -2.956618 2.462742 H 0.906379 -2.979865 2.175232 H 2.601191 -2.726279 1.584318 H 2.104727 -3.963421 2.847328 Methylamine-30water-NPT-pos-1_08469 FINAL SINGLE POINT ENERGY -95.737535451785 Magnitude (Debye) : 1.29468 N 2.124443 -1.947437 3.579055 H 1.887472 -1.019086 3.285290 H 1.542030 -2.152778 4.387942 C 2.000627 -2.947359 2.466247 H 0.898412 -2.977046 2.178570 H 2.617066 -2.732869 1.579909 H 2.110003 -3.977288 2.861466 Methylamine-30water-NPT-pos-1_08470 FINAL SINGLE POINT ENERGY -95.736067878248 Magnitude (Debye) : 1.28717 N 2.124383 -1.939822 3.578766 H 1.879921 -1.035618 3.296494 H 1.542834 -2.168128 4.396621 C 2.006428 -2.938105 2.470381 H 0.901081 -2.970433 2.179885 H 2.630940 -2.740089 1.582653 H 2.120907 -3.983114 2.874506 Methylamine-30water-NPT-pos-1_08471 FINAL SINGLE POINT ENERGY -95.736549875044 Magnitude (Debye) : 1.29598 N 2.124560 -1.933534 3.578610 H 1.867739 -1.039021 3.299335 H 1.546165 -2.185098 4.397559 C 2.010242 -2.929307 2.475145 H 0.915431 -2.960291 2.179295 H 2.642155 -2.747461 1.593053 H 2.136331 -3.976721 2.884825 Methylamine-30water-NPT-pos-1_08472 FINAL SINGLE POINT ENERGY -95.739626102950 Magnitude (Debye) : 1.31660 N 2.124995 -1.928819 3.578769 H 1.849760 -1.026101 3.293327 H 1.553092 -2.202360 4.389798 C 2.012258 -2.921200 2.480565 H 0.939693 -2.947155 2.176469 H 2.651115 -2.754140 1.610119 H 2.155139 -3.957101 2.891950 Methylamine-30water-NPT-pos-1_08473 FINAL SINGLE POINT ENERGY -95.742209512419 Magnitude (Debye) : 1.34175 N 2.125623 -1.925167 3.579054 H 1.827691 -1.003596 3.281244 H 1.562875 -2.219055 4.374962 C 2.012834 -2.913795 2.486681 H 0.969344 -2.931776 2.170569 H 2.659184 -2.759036 1.631590 H 2.176276 -3.926432 2.896607 Methylamine-30water-NPT-pos-1_08474 FINAL SINGLE POINT ENERGY -95.741954161036 Magnitude (Debye) : 1.36368 N 2.126351 -1.921700 3.579038 H 1.804855 -0.982458 3.267379 H 1.573247 -2.234976 4.356926 C 2.012470 -2.906877 2.493505 H 0.997698 -2.915036 2.160266 H 2.668328 -2.760963 1.654483 H 2.198915 -3.889896 2.900687 Methylamine-30water-NPT-pos-1_08475 FINAL SINGLE POINT ENERGY -95.740116360678 Magnitude (Debye) : 1.37627 N 2.127131 -1.917642 3.578273 H 1.784321 -0.971492 3.255517 H 1.581232 -2.250436 4.340656 C 2.011702 -2.900049 2.500952 H 1.017764 -2.897837 2.144133 H 2.680440 -2.758852 1.675953 H 2.222541 -3.854888 2.906938 Methylamine-30water-NPT-pos-1_08476 FINAL SINGLE POINT ENERGY -95.739576308089 Magnitude (Debye) : 1.37676 N 2.127920 -1.912525 3.576482 H 1.767952 -0.974957 3.248053 H 1.584572 -2.265640 4.330185 C 2.010910 -2.892881 2.508765 H 1.025410 -2.881048 2.121580 H 2.696517 -2.751993 1.694220 H 2.246764 -3.828868 2.918073 Methylamine-30water-NPT-pos-1_08477 FINAL SINGLE POINT ENERGY -95.740896208402 Magnitude (Debye) : 1.36707 N 2.128617 -1.906284 3.573716 H 1.756092 -0.992359 3.245767 H 1.583092 -2.279818 4.326671 C 2.010216 -2.885167 2.516521 H 1.021720 -2.865548 2.093853 H 2.716092 -2.740261 1.709116 H 2.270684 -3.816024 2.935290 Methylamine-30water-NPT-pos-1_08478 FINAL SINGLE POINT ENERGY -95.741522612709 Magnitude (Debye) : 1.35328 N 2.129072 -1.899275 3.570364 H 1.747349 -1.018561 3.247718 H 1.578838 -2.290990 4.328199 C 2.009600 -2.877088 2.523750 H 1.012128 -2.852231 2.064042 H 2.737318 -2.724179 1.721891 H 2.292287 -3.815137 2.957251 Methylamine-30water-NPT-pos-1_08479 FINAL SINGLE POINT ENERGY -95.739546508467 Magnitude (Debye) : 1.34295 N 2.129190 -1.892194 3.567036 H 1.738489 -1.044244 3.251255 H 1.574857 -2.296682 4.331425 C 2.009065 -2.869120 2.530050 H 1.003307 -2.841865 2.035983 H 2.757623 -2.704808 1.734427 H 2.308702 -3.820863 2.980606 Methylamine-30water-NPT-pos-1_08480 FINAL SINGLE POINT ENERGY -95.736799940021 Magnitude (Debye) : 1.34181 N 2.128983 -1.885825 3.564344 H 1.725246 -1.058504 3.252838 H 1.573713 -2.294960 4.333532 C 2.008694 -2.861789 2.535126 H 1.000621 -2.834934 2.013068 H 2.774560 -2.683509 1.748362 H 2.317187 -3.826925 3.001514 Methylamine-30water-NPT-pos-1_08481 FINAL SINGLE POINT ENERGY -95.736374745150 Magnitude (Debye) : 1.35195 N 2.128450 -1.880564 3.562665 H 1.705034 -1.054928 3.250252 H 1.576585 -2.285103 4.333382 C 2.008612 -2.855497 2.538809 H 1.007053 -2.831595 1.997571 H 2.786471 -2.661712 1.764515 H 2.315986 -3.828511 3.016887 Methylamine-30water-NPT-pos-1_08482 FINAL SINGLE POINT ENERGY -95.737997255808 Magnitude (Debye) : 1.37164 N 2.127416 -1.876069 3.561988 H 1.679677 -1.036465 3.244486 H 1.582997 -2.267807 4.331874 C 2.008949 -2.850456 2.541060 H 1.023006 -2.831700 1.990372 H 2.792857 -2.640739 1.782660 H 2.304680 -3.823212 3.024964 Methylamine-30water-NPT-pos-1_08483 FINAL SINGLE POINT ENERGY -95.739400803566 Magnitude (Debye) : 1.39629 N 2.125593 -1.871494 3.561996 H 1.654424 -1.012449 3.238705 H 1.591040 -2.244994 4.331687 C 2.009824 -2.846682 2.541974 H 1.046323 -2.834830 1.990824 H 2.794481 -2.621666 1.801560 H 2.284198 -3.811222 3.025484 Methylamine-30water-NPT-pos-1_08484 FINAL SINGLE POINT ENERGY -95.739639390280 Magnitude (Debye) : 1.41999 N 2.122765 -1.865984 3.562283 H 1.634671 -0.992113 3.235869 H 1.598107 -2.219257 4.336347 C 2.011351 -2.843983 2.541768 H 1.072411 -2.840295 1.996687 H 2.793226 -2.605231 1.819198 H 2.256674 -3.795275 3.019703 Methylamine-30water-NPT-pos-1_08485 FINAL SINGLE POINT ENERGY -95.739316376367 Magnitude (Debye) : 1.43632 N 2.118840 -1.858984 3.562554 H 1.623936 -0.981164 3.237527 H 1.602133 -2.192946 4.348506 C 2.013643 -2.841983 2.540740 H 1.094805 -2.847165 2.004355 H 2.791673 -2.591834 1.833217 H 2.225139 -3.780325 3.010268 Methylamine-30water-NPT-pos-1_08486 FINAL SINGLE POINT ENERGY -95.739662480576 Magnitude (Debye) : 1.43911 N 2.113810 -1.850351 3.562763 H 1.623324 -0.981130 3.243643 H 1.602770 -2.167388 4.368148 C 2.016778 -2.840192 2.539195 H 1.106900 -2.854344 2.009803 H 2.792351 -2.581672 1.841565 H 2.192941 -3.772392 3.000622 Methylamine-30water-NPT-pos-1_08487 FINAL SINGLE POINT ENERGY -95.741083929787 Magnitude (Debye) : 1.42425 N 2.107744 -1.840363 3.563148 H 1.631457 -0.989381 3.252658 H 1.601551 -2.142809 4.392169 C 2.020696 -2.838191 2.537358 H 1.104920 -2.860687 2.010340 H 2.796845 -2.574960 1.843186 H 2.162903 -3.776084 2.993705 Methylamine-30water-NPT-pos-1_08488 FINAL SINGLE POINT ENERGY -95.742149529429 Magnitude (Debye) : 1.39182 N 2.100846 -1.829672 3.564120 H 1.644539 -0.999196 3.261568 H 1.600870 -2.118952 4.415803 C 2.025102 -2.835840 2.535329 H 1.090226 -2.865089 2.006003 H 2.805173 -2.572106 1.838431 H 2.136717 -3.791762 2.990470 Methylamine-30water-NPT-pos-1_08489 FINAL SINGLE POINT ENERGY -95.741657960991 Magnitude (Debye) : 1.34682 N 2.093479 -1.819154 3.566089 H 1.657148 -1.000996 3.266397 H 1.602696 -2.095706 4.434638 C 2.029513 -2.833331 2.533131 H 1.068591 -2.866582 1.999170 H 2.815821 -2.573662 1.828965 H 2.115073 -3.814930 2.989589 Methylamine-30water-NPT-pos-1_08490 FINAL SINGLE POINT ENERGY -95.740818151361 Magnitude (Debye) : 1.29762 N 2.086025 -1.809554 3.569254 H 1.664808 -0.986861 3.263862 H 1.607782 -2.073385 4.446060 C 2.033414 -2.831016 2.530769 H 1.047227 -2.864457 1.992923 H 2.826404 -2.580099 1.817215 H 2.098203 -3.838579 2.988638 Methylamine-30water-NPT-pos-1_08491 FINAL SINGLE POINT ENERGY -95.740515085621 Magnitude (Debye) : 1.25283 N 2.078677 -1.801029 3.573424 H 1.667190 -0.956817 3.253710 H 1.615398 -2.052733 4.449918 C 2.036384 -2.829200 2.528269 H 1.032196 -2.858377 1.989703 H 2.834532 -2.591549 1.805678 H 2.086235 -3.856170 2.985500 Methylamine-30water-NPT-pos-1_08492 FINAL SINGLE POINT ENERGY -95.739972801015 Magnitude (Debye) : 1.21876 N 2.071437 -1.793100 3.578003 H 1.667919 -0.919325 3.239046 H 1.623451 -2.034830 4.448578 C 2.038149 -2.828031 2.525700 H 1.027228 -2.848381 1.990769 H 2.838512 -2.607642 1.796348 H 2.079231 -3.863356 2.979099 Methylamine-30water-NPT-pos-1_08493 FINAL SINGLE POINT ENERGY -95.739221911976 Magnitude (Debye) : 1.19834 N 2.064317 -1.785091 3.582206 H 1.671251 -0.885185 3.224163 H 1.629006 -2.020892 4.446224 C 2.038581 -2.827469 2.523178 H 1.033405 -2.834825 1.996112 H 2.837746 -2.627459 1.790356 H 2.077123 -3.858570 2.969575 Methylamine-30water-NPT-pos-1_08494 FINAL SINGLE POINT ENERGY -95.739111497486 Magnitude (Debye) : 1.19062 N 2.057426 -1.776509 3.585328 H 1.679762 -0.862425 3.212573 H 1.629322 -2.011844 4.447023 C 2.037698 -2.827288 2.520862 H 1.049113 -2.818285 2.004496 H 2.832860 -2.649590 1.787839 H 2.079659 -3.843128 2.958256 Methylamine-30water-NPT-pos-1_08495 FINAL SINGLE POINT ENERGY -95.739517112069 Magnitude (Debye) : 1.19079 N 2.050920 -1.767206 3.586994 H 1.693916 -0.854631 3.206218 H 1.623103 -2.007768 4.452615 C 2.035675 -2.827095 2.518953 H 1.070108 -2.799459 2.013522 H 2.825579 -2.672270 1.787999 H 2.086384 -3.821131 2.947576 Methylamine-30water-NPT-pos-1_08496 FINAL SINGLE POINT ENERGY -95.739228871323 Magnitude (Debye) : 1.19205 N 2.044948 -1.757411 3.587278 H 1.712276 -0.860715 3.205208 H 1.611094 -2.007632 4.460837 C 2.032834 -2.826370 2.517678 H 1.090039 -2.779066 2.019910 H 2.818334 -2.693600 1.789398 H 2.096671 -3.798873 2.940782 Methylamine-30water-NPT-pos-1_08497 FINAL SINGLE POINT ENERGY -95.737777211757 Magnitude (Debye) : 1.18873 N 2.039675 -1.747726 3.586626 H 1.731765 -0.874792 3.207609 H 1.595462 -2.009629 4.467003 C 2.029569 -2.824603 2.517247 H 1.102144 -2.757816 2.020341 H 2.813561 -2.711802 1.790502 H 2.109715 -3.783031 2.941116 Methylamine-30water-NPT-pos-1_08498 FINAL SINGLE POINT ENERGY -95.736338135926 Magnitude (Debye) : 1.17861 N 2.035322 -1.739041 3.585638 H 1.748145 -0.886761 3.209530 H 1.578588 -2.011849 4.466473 C 2.026167 -2.821485 2.517795 H 1.102223 -2.736544 2.012959 H 2.812844 -2.725474 1.790348 H 2.124407 -3.777601 2.950417 Methylamine-30water-NPT-pos-1_08499 FINAL SINGLE POINT ENERGY -95.736550444125 Magnitude (Debye) : 1.16398 N 2.032124 -1.732228 3.584814 H 1.757442 -0.885978 3.206609 H 1.562074 -2.012853 4.456582 C 2.022679 -2.817058 2.519319 H 1.091011 -2.716481 1.998620 H 2.816293 -2.733742 1.789044 H 2.139149 -3.781563 2.967994 Methylamine-30water-NPT-pos-1_08500 FINAL SINGLE POINT ENERGY -95.737976668935 Magnitude (Debye) : 1.15176 N 2.030192 -1.727607 3.584260 H 1.758253 -0.868566 3.197237 H 1.546207 -2.011967 4.437460 C 2.018968 -2.811642 2.521688 H 1.073541 -2.699254 1.980611 H 2.822537 -2.736268 1.787791 H 2.151939 -3.789676 2.990891 Methylamine-30water-NPT-pos-1_08501 FINAL SINGLE POINT ENERGY -95.738226175350 Magnitude (Debye) : 1.15100 N 2.029475 -1.724685 3.583589 H 1.752548 -0.840871 3.184210 H 1.529804 -2.009374 4.411979 C 2.014872 -2.805633 2.524697 H 1.056232 -2.686506 1.963103 H 2.829332 -2.733161 1.788379 H 2.160786 -3.795489 3.015275 Methylamine-30water-NPT-pos-1_08502 FINAL SINGLE POINT ENERGY -95.737078535815 Magnitude (Debye) : 1.16804 N 2.029864 -1.722568 3.582167 H 1.743818 -0.813942 3.172324 H 1.510544 -2.005940 4.384834 C 2.010316 -2.799350 2.528136 H 1.044367 -2.679464 1.949720 H 2.834403 -2.724847 1.792498 H 2.164167 -3.793885 3.037717 Methylamine-30water-NPT-pos-1_08503 FINAL SINGLE POINT ENERGY -95.736873893477 Magnitude (Debye) : 1.20440 N 2.031257 -1.720459 3.579476 H 1.735091 -0.796876 3.165370 H 1.486037 -2.002646 4.360556 C 2.005320 -2.792974 2.531828 H 1.040979 -2.678700 1.942827 H 2.836125 -2.711970 1.801182 H 2.161262 -3.782188 3.055855 Methylamine-30water-NPT-pos-1_08504 FINAL SINGLE POINT ENERGY -95.739096907143 Magnitude (Debye) : 1.25792 N 2.033500 -1.717900 3.575367 H 1.728211 -0.794260 3.164988 H 1.455474 -1.999774 4.341119 C 1.999980 -2.786553 2.535650 H 1.046611 -2.684088 1.943300 H 2.833923 -2.695318 1.814500 H 2.152030 -3.760384 3.068632 Methylamine-30water-NPT-pos-1_08505 FINAL SINGLE POINT ENERGY -95.742399353735 Magnitude (Debye) : 1.32374 N 2.036323 -1.714803 3.570134 H 1.723757 -0.805981 3.170616 H 1.420686 -1.996540 4.325035 C 1.994458 -2.780009 2.539537 H 1.059354 -2.694854 1.950449 H 2.828400 -2.675774 1.831497 H 2.137206 -3.731078 3.076400 Methylamine-30water-NPT-pos-1_08506 FINAL SINGLE POINT ENERGY -95.743920356086 Magnitude (Debye) : 1.39447 N 2.039394 -1.711416 3.564407 H 1.721018 -0.827399 3.179650 H 1.385564 -1.991587 4.308845 C 1.988984 -2.773168 2.543486 H 1.074985 -2.709673 1.962006 H 2.821190 -2.654282 1.850344 H 2.118244 -3.699281 3.080948 Methylamine-30water-NPT-pos-1_08507 FINAL SINGLE POINT ENERGY -95.742442393165 Magnitude (Debye) : 1.46092 N 2.042440 -1.708232 3.558951 H 1.718009 -0.849840 3.187747 H 1.354405 -1.983813 4.289457 C 1.983863 -2.765789 2.547530 H 1.087565 -2.726873 1.974424 H 2.814525 -2.631836 1.868704 H 2.097123 -3.671621 3.085199 Methylamine-30water-NPT-pos-1_08508 FINAL SINGLE POINT ENERGY -95.740298559367 Magnitude (Debye) : 1.51429 N 2.045300 -1.705794 3.554455 H 1.712124 -0.863014 3.189949 H 1.330417 -1.972878 4.265615 C 1.979412 -2.757680 2.551703 H 1.091110 -2.744738 1.983887 H 2.810500 -2.609506 1.884294 H 2.075937 -3.654374 3.092154 Methylamine-30water-NPT-pos-1_08509 FINAL SINGLE POINT ENERGY -95.740285263150 Magnitude (Debye) : 1.54907 N 2.047851 -1.704304 3.551310 H 1.702087 -0.860569 3.183104 H 1.314848 -1.959273 4.238297 C 1.975827 -2.748877 2.555991 H 1.082335 -2.761794 1.988102 H 2.810269 -2.588505 1.895499 H 2.056400 -3.650619 3.103184 Methylamine-30water-NPT-pos-1_08510 FINAL SINGLE POINT ENERGY -95.741018058006 Magnitude (Debye) : 1.56478 N 2.049899 -1.703327 3.549469 H 1.689838 -0.844682 3.167882 H 1.306669 -1.944141 4.210466 C 1.973068 -2.739754 2.560289 H 1.062646 -2.776805 1.987623 H 2.813530 -2.570215 1.901756 H 2.039621 -3.658554 3.116956 Methylamine-30water-NPT-pos-1_08511 FINAL SINGLE POINT ENERGY -95.739700694631 Magnitude (Debye) : 1.56529 N 2.051243 -1.701993 3.548544 H 1.679714 -0.823702 3.147926 H 1.302830 -1.928959 4.186416 C 1.970896 -2.730942 2.564404 H 1.037336 -2.788598 1.985357 H 2.818619 -2.556070 1.903531 H 2.026245 -3.672708 3.130149 Methylamine-30water-NPT-pos-1_08512 FINAL SINGLE POINT ENERGY -95.736783789002 Magnitude (Debye) : 1.55679 N 2.051779 -1.699451 3.548053 H 1.675950 -0.806288 3.127428 H 1.299330 -1.915100 4.170568 C 1.969021 -2.723103 2.568093 H 1.012841 -2.796035 1.984837 H 2.823134 -2.547313 1.901955 H 2.016687 -3.686738 3.139182 Methylamine-30water-NPT-pos-1_08513 FINAL SINGLE POINT ENERGY -95.734987296175 Magnitude (Debye) : 1.54553 N 2.051487 -1.695154 3.547638 H 1.681123 -0.798043 3.109605 H 1.293184 -1.903283 4.165757 C 1.967212 -2.716755 2.571130 H 0.994449 -2.798173 1.988791 H 2.824726 -2.544749 1.898329 H 2.011214 -3.695565 3.141482 Methylamine-30water-NPT-pos-1_08514 FINAL SINGLE POINT ENERGY -95.735963991204 Magnitude (Debye) : 1.53587 N 2.050331 -1.688936 3.547199 H 1.695816 -0.800803 3.096223 H 1.284247 -1.893224 4.171863 C 1.965323 -2.712208 2.573354 H 0.985266 -2.794433 1.998567 H 2.821743 -2.548579 1.893721 H 2.009961 -3.696307 3.135971 Methylamine-30water-NPT-pos-1_08515 FINAL SINGLE POINT ENERGY -95.738879362320 Magnitude (Debye) : 1.52932 N 2.048257 -1.681005 3.546914 H 1.718726 -0.812675 3.087408 H 1.275260 -1.883800 4.185927 C 1.963300 -2.709544 2.574715 H 0.985949 -2.784705 2.014044 H 2.813601 -2.558358 1.888698 H 2.012918 -3.688541 3.123131 Methylamine-30water-NPT-pos-1_08516 FINAL SINGLE POINT ENERGY -95.741410261350 Magnitude (Debye) : 1.52471 N 2.045295 -1.671904 3.547152 H 1.746907 -0.828101 3.081431 H 1.270101 -1.873595 4.203648 C 1.961183 -2.708619 2.575277 H 0.994659 -2.769383 2.033690 H 2.800889 -2.573029 1.883198 H 2.019942 -3.674354 3.104957 Methylamine-30water-NPT-pos-1_08517 FINAL SINGLE POINT ENERGY -95.741990260742 Magnitude (Debye) : 1.51806 N 2.041645 -1.662417 3.548352 H 1.776377 -0.838644 3.074831 H 1.271823 -1.861407 4.221026 C 1.959111 -2.709058 2.575207 H 1.007134 -2.749325 2.054718 H 2.785216 -2.591036 1.876554 H 2.030767 -3.658194 3.084787 Methylamine-30water-NPT-pos-1_08518 FINAL SINGLE POINT ENERGY -95.741566320596 Magnitude (Debye) : 1.50308 N 2.037631 -1.653311 3.550830 H 1.803520 -0.836166 3.063932 H 1.281511 -1.846529 4.235443 C 1.957310 -2.710305 2.574738 H 1.017318 -2.725735 2.073560 H 2.768814 -2.610519 1.867700 H 2.045007 -3.646058 3.066770 Methylamine-30water-NPT-pos-1_08519 FINAL SINGLE POINT ENERGY -95.741805249391 Magnitude (Debye) : 1.47417 N 2.033603 -1.644943 3.554532 H 1.826770 -0.818161 3.047906 H 1.297896 -1.828859 4.246206 C 1.956000 -2.711787 2.574129 H 1.019192 -2.699999 2.086948 H 2.753885 -2.629564 1.855623 H 2.062073 -3.643425 3.054658 Methylamine-30water-NPT-pos-1_08520 FINAL SINGLE POINT ENERGY -95.742230861978 Magnitude (Debye) : 1.43062 N 2.029905 -1.637094 3.558918 H 1.846721 -0.789883 3.030329 H 1.317514 -1.808875 4.254700 C 1.955247 -2.713138 2.573603 H 1.009675 -2.673632 2.093439 H 2.741857 -2.646468 1.839943 H 2.080932 -3.652363 3.050249 Methylamine-30water-NPT-pos-1_08521 FINAL SINGLE POINT ENERGY -95.741349187998 Magnitude (Debye) : 1.37749 N 2.026923 -1.629266 3.563166 H 1.864591 -0.760306 3.016920 H 1.335559 -1.787464 4.263915 C 1.954877 -2.714307 2.573297 H 0.990496 -2.648384 2.094210 H 2.732888 -2.659916 1.821370 H 2.099917 -3.670089 3.052670 Methylamine-30water-NPT-pos-1_08522 FINAL SINGLE POINT ENERGY -95.739205097081 Magnitude (Debye) : 1.32327 N 2.025029 -1.621048 3.566515 H 1.881083 -0.737131 3.012406 H 1.347670 -1.765534 4.276884 C 1.954548 -2.715437 2.573242 H 0.967094 -2.626264 2.092280 H 2.725920 -2.669025 1.801723 H 2.116944 -3.690513 3.059222 Methylamine-30water-NPT-pos-1_08523 FINAL SINGLE POINT ENERGY -95.737227448520 Magnitude (Debye) : 1.27717 N 2.024438 -1.612297 3.568548 H 1.896195 -0.724528 3.018993 H 1.352113 -1.743593 4.294425 C 1.953914 -2.716677 2.573398 H 0.945764 -2.609257 2.090967 H 2.719265 -2.673310 1.783455 H 2.130033 -3.707140 3.066859 Methylamine-30water-NPT-pos-1_08524 FINAL SINGLE POINT ENERGY -95.736376660524 Magnitude (Debye) : 1.24702 N 2.025136 -1.603170 3.569323 H 1.909427 -0.722661 3.036063 H 1.350613 -1.721688 4.314019 C 1.952716 -2.718070 2.573716 H 0.931438 -2.598968 2.092815 H 2.711339 -2.672625 1.768964 H 2.137758 -3.715117 3.073210 Methylamine-30water-NPT-pos-1_08525 FINAL SINGLE POINT ENERGY -95.736468873316 Magnitude (Debye) : 1.23775 N 2.026963 -1.594102 3.569291 H 1.919982 -0.727625 3.060234 H 1.347017 -1.699814 4.331061 C 1.950816 -2.719535 2.574186 H 0.926736 -2.596378 2.099205 H 2.701216 -2.667114 1.759993 H 2.139458 -3.712056 3.076995 Methylamine-30water-NPT-pos-1_08526 FINAL SINGLE POINT ENERGY -95.737026771375 Magnitude (Debye) : 1.25011 N 2.029747 -1.585738 3.569094 H 1.926951 -0.731867 3.085813 H 1.345159 -1.678312 4.341213 C 1.948183 -2.720863 2.574860 H 0.931720 -2.601742 2.110307 H 2.688900 -2.657157 1.757266 H 2.135295 -3.698199 3.078150 Methylamine-30water-NPT-pos-1_08527 FINAL SINGLE POINT ENERGY -95.738159242452 Magnitude (Debye) : 1.28001 N 2.033375 -1.578755 3.569309 H 1.929600 -0.726611 3.106472 H 1.347385 -1.657978 4.342080 C 1.944889 -2.721714 2.575841 H 0.943835 -2.614557 2.125097 H 2.675345 -2.643304 1.760371 H 2.126267 -3.676413 3.077878 Methylamine-30water-NPT-pos-1_08528 FINAL SINGLE POINT ENERGY -95.739691644803 Magnitude (Debye) : 1.31901 N 2.037793 -1.573474 3.570165 H 1.927875 -0.707295 3.118422 H 1.353916 -1.639921 4.333892 C 1.941116 -2.721626 2.577275 H 0.958026 -2.633619 2.141435 H 2.662261 -2.626228 1.767884 H 2.114150 -3.651914 3.078604 Methylamine-30water-NPT-pos-1_08529 FINAL SINGLE POINT ENERGY -95.740351772120 Magnitude (Debye) : 1.35701 N 2.042990 -1.569591 3.571398 H 1.922782 -0.677676 3.122443 H 1.362769 -1.625312 4.319474 C 1.937142 -2.720091 2.579329 H 0.967552 -2.657232 2.156439 H 2.651706 -2.606702 1.777752 H 2.101258 -3.631194 3.083520 Methylamine-30water-NPT-pos-1_08530 FINAL SINGLE POINT ENERGY -95.740167729041 Magnitude (Debye) : 1.38555 N 2.048986 -1.566385 3.572422 H 1.916091 -0.647093 3.122196 H 1.370271 -1.615137 4.303540 C 1.933250 -2.716706 2.582163 H 0.966226 -2.683611 2.167453 H 2.645458 -2.585620 1.787905 H 2.089867 -3.619632 3.095321 Methylamine-30water-NPT-pos-1_08531 FINAL SINGLE POINT ENERGY -95.740620966302 Magnitude (Debye) : 1.40065 N 2.055786 -1.563156 3.572654 H 1.909616 -0.624637 3.121289 H 1.372513 -1.609994 4.290992 C 1.929559 -2.711376 2.585905 H 0.951693 -2.711213 2.173430 H 2.644342 -2.564071 1.796924 H 2.081536 -3.618659 3.114541 Methylamine-30water-NPT-pos-1_08532 FINAL SINGLE POINT ENERGY -95.741869505777 Magnitude (Debye) : 1.40405 N 2.063263 -1.559461 3.571779 H 1.904716 -0.615890 3.121838 H 1.367577 -1.609982 4.284507 C 1.925934 -2.704387 2.590609 H 0.927130 -2.738640 2.175587 H 2.647842 -2.543367 1.804462 H 2.076813 -3.624949 3.138882 Methylamine-30water-NPT-pos-1_08533 FINAL SINGLE POINT ENERGY -95.742611371260 Magnitude (Debye) : 1.40195 N 2.071081 -1.555174 3.569879 H 1.902080 -0.622190 3.124237 H 1.357039 -1.614671 4.283156 C 1.922093 -2.696274 2.596245 H 0.899449 -2.764332 2.176605 H 2.654232 -2.524988 1.811173 H 2.075516 -3.632520 3.164304 Methylamine-30water-NPT-pos-1_08534 FINAL SINGLE POINT ENERGY -95.742028021198 Magnitude (Debye) : 1.40159 N 2.078770 -1.550477 3.567365 H 1.901631 -0.640671 3.127209 H 1.345202 -1.623171 4.283448 C 1.917811 -2.687624 2.602718 H 0.875929 -2.786518 2.179270 H 2.661148 -2.510394 1.818231 H 2.077172 -3.635601 3.186740 Methylamine-30water-NPT-pos-1_08535 FINAL SINGLE POINT ENERGY -95.740576566161 Magnitude (Debye) : 1.40808 N 2.085899 -1.545830 3.564807 H 1.902452 -0.664505 3.127875 H 1.336899 -1.634279 4.281654 C 1.913022 -2.678938 2.609897 H 0.861903 -2.803466 2.185578 H 2.666287 -2.500793 1.826722 H 2.081294 -3.630327 3.203225 Methylamine-30water-NPT-pos-1_08536 FINAL SINGLE POINT ENERGY -95.739730327956 Magnitude (Debye) : 1.42324 N 2.092184 -1.541849 3.562757 H 1.902929 -0.684305 3.122302 H 1.335666 -1.646655 4.275497 C 1.907824 -2.670575 2.617640 H 0.859904 -2.813767 2.196452 H 2.667958 -2.496945 1.837161 H 2.087511 -3.615296 3.212345 Methylamine-30water-NPT-pos-1_08537 FINAL SINGLE POINT ENERGY -95.740746076780 Magnitude (Debye) : 1.44545 N 2.097504 -1.539002 3.561568 H 1.901506 -0.692203 3.107378 H 1.342825 -1.658989 4.264828 C 1.902447 -2.662727 2.625802 H 0.869494 -2.816557 2.211705 H 2.665396 -2.499052 1.849246 H 2.095646 -3.591624 3.214373 Methylamine-30water-NPT-pos-1_08538 FINAL SINGLE POINT ENERGY -95.742326389333 Magnitude (Debye) : 1.46995 N 2.101849 -1.537238 3.561193 H 1.897873 -0.687007 3.083492 H 1.357181 -1.670137 4.251697 C 1.897237 -2.655411 2.634243 H 0.887245 -2.811676 2.230055 H 2.658856 -2.506737 1.861806 H 2.105786 -3.562840 3.211271 Methylamine-30water-NPT-pos-1_08539 FINAL SINGLE POINT ENERGY -95.741687035766 Magnitude (Debye) : 1.49007 N 2.105297 -1.535952 3.561169 H 1.893246 -0.674664 3.055104 H 1.375217 -1.679271 4.240041 C 1.892642 -2.648480 2.642839 H 0.906929 -2.799758 2.249205 H 2.649489 -2.519104 1.872968 H 2.118295 -3.534463 3.206445 Methylamine-30water-NPT-pos-1_08540 FINAL SINGLE POINT ENERGY -95.738946009016 Magnitude (Debye) : 1.49901 N 2.108027 -1.534349 3.560848 H 1.889365 -0.663401 3.028316 H 1.392131 -1.685906 4.234704 C 1.889168 -2.641706 2.651493 H 0.920570 -2.782118 2.266270 H 2.638974 -2.534874 1.880529 H 2.133613 -3.512754 3.203918 Methylamine-30water-NPT-pos-1_08541 FINAL SINGLE POINT ENERGY -95.737312080498 Magnitude (Debye) : 1.49192 N 2.110237 -1.531786 3.559712 H 1.887486 -0.659373 3.008260 H 1.404008 -1.689668 4.239450 C 1.887230 -2.634963 2.660141 H 0.921246 -2.760333 2.278868 H 2.628915 -2.552589 1.882575 H 2.151681 -3.502372 3.206762 Methylamine-30water-NPT-pos-1_08542 FINAL SINGLE POINT ENERGY -95.738339022224 Magnitude (Debye) : 1.46794 N 2.112002 -1.527933 3.557607 H 1.887996 -0.665106 2.997859 H 1.410181 -1.689877 4.254732 C 1.886956 -2.628434 2.668708 H 0.906885 -2.735697 2.286579 H 2.620163 -2.570831 1.878187 H 2.171241 -3.504093 3.215571 Methylamine-30water-NPT-pos-1_08543 FINAL SINGLE POINT ENERGY -95.739827065310 Magnitude (Debye) : 1.43082 N 2.113241 -1.522800 3.554805 H 1.890381 -0.679344 2.997436 H 1.413585 -1.685470 4.277215 C 1.888114 -2.622610 2.677061 H 0.881696 -2.709120 2.291384 H 2.612432 -2.588351 1.867936 H 2.189739 -3.514589 3.228341 Methylamine-30water-NPT-pos-1_08544 FINAL SINGLE POINT ENERGY -95.739326428253 Magnitude (Debye) : 1.38778 N 2.113851 -1.516700 3.551879 H 1.893263 -0.697180 3.004576 H 1.418752 -1.675479 4.301604 C 1.890267 -2.618086 2.684994 H 0.853541 -2.681503 2.296480 H 2.604469 -2.604092 1.853816 H 2.204096 -3.528439 3.241810 Methylamine-30water-NPT-pos-1_08545 FINAL SINGLE POINT ENERGY -95.737168159484 Magnitude (Debye) : 1.34723 N 2.113843 -1.510168 3.549515 H 1.894561 -0.710717 3.014407 H 1.429487 -1.659566 4.323005 C 1.892957 -2.615337 2.692281 H 0.830138 -2.654024 2.304736 H 2.594680 -2.617164 1.838644 H 2.211690 -3.540447 3.252951 Methylamine-30water-NPT-pos-1_08546 FINAL SINGLE POINT ENERGY -95.736056360222 Magnitude (Debye) : 1.31678 N 2.113377 -1.503757 3.548284 H 1.892123 -0.711657 3.021300 H 1.447617 -1.638233 4.338425 C 1.895801 -2.614604 2.698732 H 0.816872 -2.628115 2.317891 H 2.581835 -2.626848 1.825228 H 2.210930 -3.546990 3.259808 Methylamine-30water-NPT-pos-1_08547 FINAL SINGLE POINT ENERGY -95.737656165212 Magnitude (Debye) : 1.30148 N 2.112690 -1.497691 3.548371 H 1.885027 -0.696289 3.022248 H 1.472617 -1.612744 4.347417 C 1.898486 -2.615866 2.704228 H 0.816182 -2.605282 2.336415 H 2.565533 -2.632647 1.815675 H 2.201446 -3.546530 3.261781 Methylamine-30water-NPT-pos-1_08548 FINAL SINGLE POINT ENERGY -95.740134267088 Magnitude (Debye) : 1.30244 N 2.112029 -1.491653 3.549421 H 1.874465 -0.668639 3.018987 H 1.501735 -1.584860 4.352252 C 1.900772 -2.618850 2.708747 H 0.827548 -2.586906 2.359620 H 2.546386 -2.634334 1.810949 H 2.184062 -3.539750 3.259678 Methylamine-30water-NPT-pos-1_08549 FINAL SINGLE POINT ENERGY -95.740865486546 Magnitude (Debye) : 1.31641 N 2.111655 -1.485006 3.550730 H 1.863000 -0.637567 3.016074 H 1.530662 -1.556488 4.357425 C 1.902507 -2.623067 2.712363 H 0.847525 -2.574041 2.385785 H 2.525982 -2.631974 1.810712 H 2.160688 -3.529547 3.255657 Methylamine-30water-NPT-pos-1_08550 FINAL SINGLE POINT ENERGY -95.739623654484 Magnitude (Debye) : 1.33638 N 2.111824 -1.477186 3.551604 H 1.853142 -0.611593 3.017614 H 1.555090 -1.529312 4.367871 C 1.903668 -2.627871 2.715247 H 0.869891 -2.567207 2.412335 H 2.506630 -2.625920 1.813438 H 2.134038 -3.520595 3.252934 Methylamine-30water-NPT-pos-1_08551 FINAL SINGLE POINT ENERGY -95.738256956593 Magnitude (Debye) : 1.35377 N 2.112685 -1.467914 3.551686 H 1.846526 -0.596055 3.025627 H 1.572829 -1.504527 4.385952 C 1.904376 -2.632587 2.717653 H 0.886557 -2.566275 2.436245 H 2.490886 -2.616777 1.816902 H 2.107069 -3.517999 3.254922 Methylamine-30water-NPT-pos-1_08552 FINAL SINGLE POINT ENERGY -95.738352868652 Magnitude (Debye) : 1.36164 N 2.114198 -1.457244 3.551112 H 1.843670 -0.592374 3.039779 H 1.584846 -1.482901 4.409488 C 1.904817 -2.636705 2.719911 H 0.890151 -2.570615 2.454885 H 2.480869 -2.605360 1.819023 H 2.082226 -3.524892 3.263761 Methylamine-30water-NPT-pos-1_08553 FINAL SINGLE POINT ENERGY -95.739372254605 Magnitude (Debye) : 1.35718 N 2.116213 -1.445554 3.550395 H 1.843896 -0.597961 3.057476 H 1.594134 -1.464977 4.433019 C 1.905018 -2.640015 2.722360 H 0.877827 -2.579482 2.467028 H 2.477563 -2.592659 1.818828 H 2.060945 -3.540408 3.279031 Methylamine-30water-NPT-pos-1_08554 FINAL SINGLE POINT ENERGY -95.739352410661 Magnitude (Debye) : 1.34224 N 2.118597 -1.433513 3.550187 H 1.845342 -0.606451 3.074140 H 1.603734 -1.451159 4.450842 C 1.904713 -2.642568 2.725257 H 0.853165 -2.592259 2.473185 H 2.480462 -2.579792 1.817003 H 2.043803 -3.559969 3.297899 Methylamine-30water-NPT-pos-1_08555 FINAL SINGLE POINT ENERGY -95.738014079228 Magnitude (Debye) : 1.32260 N 2.121292 -1.421948 3.551036 H 1.845391 -0.609377 3.084259 H 1.615464 -1.441655 4.459286 C 1.903452 -2.644516 2.728721 H 0.823998 -2.608300 2.474942 H 2.487803 -2.567939 1.815638 H 2.030982 -3.577595 3.316567 Methylamine-30water-NPT-pos-1_08556 FINAL SINGLE POINT ENERGY -95.737221850017 Magnitude (Debye) : 1.30600 N 2.124275 -1.411524 3.553155 H 1.842035 -0.600586 3.083937 H 1.629468 -1.436401 4.457673 C 1.900836 -2.645974 2.732752 H 0.798567 -2.626703 2.474063 H 2.497226 -2.558237 1.817350 H 2.022602 -3.588181 3.331760 Methylamine-30water-NPT-pos-1_08557 FINAL SINGLE POINT ENERGY -95.737638699670 Magnitude (Debye) : 1.29956 N 2.127462 -1.402390 3.556233 H 1.835481 -0.580966 3.073596 H 1.644173 -1.435028 4.448480 C 1.896644 -2.646959 2.737278 H 0.783000 -2.646290 2.471966 H 2.506487 -2.551656 1.824307 H 2.018800 -3.588675 3.341543 Methylamine-30water-NPT-pos-1_08558 FINAL SINGLE POINT ENERGY -95.738291908202 Magnitude (Debye) : 1.30742 N 2.130722 -1.394218 3.559511 H 1.828046 -0.557755 3.057690 H 1.656583 -1.436917 4.436886 C 1.890865 -2.647382 2.742206 H 0.780438 -2.665745 2.469568 H 2.513971 -2.548892 1.837549 H 2.019745 -3.578443 3.345595 Methylamine-30water-NPT-pos-1_08559 FINAL SINGLE POINT ENERGY -95.738924620226 Magnitude (Debye) : 1.32920 N 2.133949 -1.386565 3.562112 H 1.822452 -0.539376 3.041804 H 1.663208 -1.441302 4.429118 C 1.883681 -2.647052 2.747454 H 0.790882 -2.683782 2.467232 H 2.518979 -2.550283 1.856692 H 2.025636 -3.559277 3.345254 Methylamine-30water-NPT-pos-1_08560 FINAL SINGLE POINT ENERGY -95.739873350187 Magnitude (Debye) : 1.35966 N 2.137041 -1.379142 3.563429 H 1.820503 -0.531589 3.030304 H 1.661773 -1.447284 4.429288 C 1.875453 -2.645684 2.752965 H 0.811164 -2.699323 2.464714 H 2.521807 -2.555761 1.879943 H 2.036723 -3.535141 3.343366 Methylamine-30water-NPT-pos-1_08561 FINAL SINGLE POINT ENERGY -95.740650707801 Magnitude (Debye) : 1.39036 N 2.139827 -1.371913 3.563378 H 1.822652 -0.536271 3.025374 H 1.652739 -1.453712 4.436658 C 1.866718 -2.642944 2.758736 H 0.835082 -2.711677 2.461098 H 2.523623 -2.564865 1.904425 H 2.053244 -3.511332 3.343749 Methylamine-30water-NPT-pos-1_08562 FINAL SINGLE POINT ENERGY -95.740658181509 Magnitude (Debye) : 1.41278 N 2.142070 -1.365108 3.562360 H 1.827980 -0.551327 3.026705 H 1.639104 -1.459168 4.446220 C 1.858158 -2.638559 2.764853 H 0.854385 -2.720692 2.454937 H 2.526062 -2.576845 1.926836 H 2.075150 -3.492681 3.349947 Methylamine-30water-NPT-pos-1_08563 FINAL SINGLE POINT ENERGY -95.740271037125 Magnitude (Debye) : 1.42154 N 2.143582 -1.359193 3.561027 H 1.834287 -0.570916 3.031391 H 1.624731 -1.462218 4.451934 C 1.850469 -2.632485 2.771497 H 0.861556 -2.726700 2.444917 H 2.530502 -2.590816 1.944405 H 2.101514 -3.481278 3.363578 Methylamine-30water-NPT-pos-1_08564 FINAL SINGLE POINT ENERGY -95.740234372949 Magnitude (Debye) : 1.41589 N 2.144300 -1.354764 3.560025 H 1.838517 -0.586607 3.034502 H 1.612770 -1.461758 4.449536 C 1.844127 -2.624990 2.778833 H 0.853796 -2.730122 2.431065 H 2.537263 -2.605895 1.955819 H 2.130052 -3.475496 3.383475 Methylamine-30water-NPT-pos-1_08565 FINAL SINGLE POINT ENERGY -95.740827209687 Magnitude (Debye) : 1.39949 N 2.144255 -1.352288 3.559752 H 1.838051 -0.590851 3.031324 H 1.604804 -1.457214 4.437804 C 1.839256 -2.616583 2.786847 H 0.834772 -2.731019 2.415489 H 2.545208 -2.621226 1.961589 H 2.157364 -3.471297 3.406472 Methylamine-30water-NPT-pos-1_08566 FINAL SINGLE POINT ENERGY -95.741292100085 Magnitude (Debye) : 1.37906 N 2.143473 -1.351759 3.560117 H 1.832591 -0.581849 3.020777 H 1.600472 -1.448583 4.418826 C 1.835731 -2.607840 2.795312 H 0.812096 -2.729056 2.401693 H 2.552099 -2.635945 1.963633 H 2.179812 -3.464469 3.428989 Methylamine-30water-NPT-pos-1_08567 FINAL SINGLE POINT ENERGY -95.740540618448 Magnitude (Debye) : 1.36159 N 2.141954 -1.352618 3.560515 H 1.824611 -0.564699 3.006394 H 1.597450 -1.436353 4.397674 C 1.833372 -2.599271 2.803886 H 0.793376 -2.723817 2.393194 H 2.555460 -2.649171 1.964376 H 2.194392 -3.452173 3.448249 Methylamine-30water-NPT-pos-1_08568 FINAL SINGLE POINT ENERGY -95.739316794419 Magnitude (Debye) : 1.35179 N 2.139749 -1.354071 3.560140 H 1.817673 -0.547292 2.993568 H 1.592153 -1.421275 4.381018 C 1.832031 -2.591248 2.812226 H 0.783878 -2.715086 2.392559 H 2.553416 -2.660076 1.965894 H 2.199236 -3.433524 3.462822 Methylamine-30water-NPT-pos-1_08569 FINAL SINGLE POINT ENERGY -95.739579016163 Magnitude (Debye) : 1.35182 N 2.136955 -1.355417 3.558410 H 1.814667 -0.536037 2.986563 H 1.581599 -1.404024 4.374116 C 1.831587 -2.583986 2.820052 H 0.785822 -2.702965 2.401037 H 2.545225 -2.667988 1.969358 H 2.193806 -3.409677 3.472785 Methylamine-30water-NPT-pos-1_08570 FINAL SINGLE POINT ENERGY -95.741531505658 Magnitude (Debye) : 1.36152 N 2.133601 -1.356183 3.555278 H 1.817088 -0.534082 2.987251 H 1.565650 -1.385059 4.377558 C 1.831930 -2.577523 2.827167 H 0.798325 -2.687888 2.418462 H 2.531461 -2.672498 1.974804 H 2.178905 -3.383704 3.479713 Methylamine-30water-NPT-pos-1_08571 FINAL SINGLE POINT ENERGY -95.743096380654 Magnitude (Debye) : 1.37759 N 2.129620 -1.356134 3.551251 H 1.824948 -0.541012 2.994905 H 1.547417 -1.364863 4.386948 C 1.832971 -2.571733 2.833474 H 0.817416 -2.670592 2.443227 H 2.513942 -2.673543 1.981139 H 2.156509 -3.360192 3.486465 Methylamine-30water-NPT-pos-1_08572 FINAL SINGLE POINT ENERGY -95.742609797923 Magnitude (Debye) : 1.39341 N 2.124967 -1.355255 3.547163 H 1.836887 -0.552922 3.006283 H 1.531339 -1.344247 4.395888 C 1.834691 -2.566394 2.838993 H 0.836306 -2.652028 2.472413 H 2.495373 -2.671446 1.986423 H 2.129258 -3.344199 3.496432 Methylamine-30water-NPT-pos-1_08573 FINAL SINGLE POINT ENERGY -95.740953608886 Magnitude (Debye) : 1.40068 N 2.119737 -1.353731 3.543898 H 1.850510 -0.563010 3.016107 H 1.521034 -1.324321 4.399125 C 1.837157 -2.561331 2.843884 H 0.846749 -2.633174 2.502381 H 2.478692 -2.666877 1.988467 H 2.099600 -3.339363 3.512010 Methylamine-30water-NPT-pos-1_08574 FINAL SINGLE POINT ENERGY -95.740584830065 Magnitude (Debye) : 1.39260 N 2.114163 -1.351824 3.542157 H 1.863334 -0.563927 3.018733 H 1.518151 -1.306210 4.394141 C 1.840390 -2.556585 2.848416 H 0.842351 -2.614776 2.530041 H 2.466178 -2.660709 1.985737 H 2.069065 -3.346002 3.532964 Methylamine-30water-NPT-pos-1_08575 FINAL SINGLE POINT ENERGY -95.741815352999 Magnitude (Debye) : 1.36693 N 2.108524 -1.349590 3.542200 H 1.874261 -0.552275 3.011209 H 1.521965 -1.290723 4.381638 C 1.844127 -2.552448 2.852824 H 0.822429 -2.597214 2.554078 H 2.458671 -2.653828 1.978199 H 2.038304 -3.360840 3.556126 Methylamine-30water-NPT-pos-1_08576 FINAL SINGLE POINT ENERGY -95.741810273212 Magnitude (Debye) : 1.32726 N 2.103101 -1.346706 3.543706 H 1.884173 -0.531555 2.995304 H 1.529342 -1.278080 4.365542 C 1.847748 -2.549326 2.857204 H 0.792623 -2.580671 2.574863 H 2.455380 -2.646976 1.967595 H 2.007743 -3.378665 3.576852 Methylamine-30water-NPT-pos-1_08577 FINAL SINGLE POINT ENERGY -95.739067003072 Magnitude (Debye) : 1.28217 N 2.098217 -1.342656 3.545932 H 1.894799 -0.509718 2.976058 H 1.535297 -1.267830 4.352237 C 1.850501 -2.547551 2.861517 H 0.761486 -2.565395 2.593275 H 2.454402 -2.640709 1.956899 H 1.978092 -3.394432 3.590897 Methylamine-30water-NPT-pos-1_08578 FINAL SINGLE POINT ENERGY -95.735869974990 Magnitude (Debye) : 1.24273 N 2.094220 -1.337046 3.548103 H 1.907323 -0.494424 2.958774 H 1.534821 -1.259087 4.348066 C 1.851737 -2.547274 2.865665 H 0.736723 -2.551774 2.609795 H 2.453579 -2.635443 1.949296 H 1.950444 -3.404597 3.595589 Methylamine-30water-NPT-pos-1_08579 FINAL SINGLE POINT ENERGY -95.734957909135 Magnitude (Debye) : 1.21918 N 2.091312 -1.329748 3.549820 H 1.921891 -0.490251 2.947113 H 1.525774 -1.251097 4.355290 C 1.851017 -2.548435 2.869549 H 0.723369 -2.540230 2.624288 H 2.451213 -2.631502 1.947218 H 1.926126 -3.407651 3.590251 Methylamine-30water-NPT-pos-1_08580 FINAL SINGLE POINT ENERGY -95.736179775957 Magnitude (Debye) : 1.21818 N 2.089431 -1.320907 3.551249 H 1.937730 -0.497911 2.942353 H 1.510392 -1.243639 4.370082 C 1.848113 -2.550760 2.873088 H 0.723410 -2.531090 2.636123 H 2.446467 -2.629138 1.951740 H 1.906506 -3.404271 3.576260 Methylamine-30water-NPT-pos-1_08581 FINAL SINGLE POINT ENERGY -95.737442892006 Magnitude (Debye) : 1.24095 N 2.088348 -1.310944 3.552956 H 1.953433 -0.514193 2.943058 H 1.493599 -1.236843 4.385112 C 1.842998 -2.553780 2.876210 H 0.735817 -2.524479 2.644328 H 2.439516 -2.628520 1.962344 H 1.892818 -3.397295 3.556948 Methylamine-30water-NPT-pos-1_08582 FINAL SINGLE POINT ENERGY -95.737261168753 Magnitude (Debye) : 1.28189 N 2.087835 -1.300542 3.555616 H 1.967258 -0.532389 2.945059 H 1.480192 -1.230783 4.393660 C 1.835866 -2.556881 2.878865 H 0.756575 -2.520265 2.647689 H 2.431513 -2.629710 1.977011 H 1.886005 -3.391327 3.537168 Methylamine-30water-NPT-pos-1_08583 FINAL SINGLE POINT ENERGY -95.736473747666 Magnitude (Debye) : 1.32892 N 2.087763 -1.290518 3.559773 H 1.977565 -0.544232 2.942614 H 1.473073 -1.225258 4.392045 C 1.827147 -2.559421 2.881071 H 0.778848 -2.518058 2.644838 H 2.424349 -2.632659 1.992688 H 1.886571 -3.391409 3.522097 Methylamine-30water-NPT-pos-1_08584 FINAL SINGLE POINT ENERGY -95.737150790566 Magnitude (Debye) : 1.36866 N 2.088107 -1.281512 3.565563 H 1.983414 -0.544252 2.931744 H 1.472530 -1.219743 4.380399 C 1.817478 -2.560942 2.883002 H 0.794119 -2.517325 2.634477 H 2.420122 -2.637201 2.006179 H 1.894384 -3.400576 3.515201 Methylamine-30water-NPT-pos-1_08585 FINAL SINGLE POINT ENERGY -95.739139326353 Magnitude (Debye) : 1.39333 N 2.088943 -1.273708 3.572471 H 1.984939 -0.533660 2.913739 H 1.476011 -1.213410 4.362692 C 1.807532 -2.561346 2.884987 H 0.795285 -2.517637 2.615950 H 2.420318 -2.643040 2.015313 H 1.908428 -3.417714 3.516572 Methylamine-30water-NPT-pos-1_08586 FINAL SINGLE POINT ENERGY -95.740388223610 Magnitude (Debye) : 1.40263 N 2.090435 -1.266920 3.579437 H 1.983046 -0.518968 2.894526 H 1.478571 -1.205235 4.345921 C 1.797746 -2.560853 2.887334 H 0.780722 -2.518909 2.590133 H 2.425057 -2.649719 2.019835 H 1.926680 -3.437893 3.523241 Methylamine-30water-NPT-pos-1_08587 FINAL SINGLE POINT ENERGY -95.740322777369 Magnitude (Debye) : 1.40092 N 2.092758 -1.260898 3.585332 H 1.978819 -0.507238 2.880755 H 1.474876 -1.194267 4.337407 C 1.788203 -2.559817 2.890139 H 0.755485 -2.521395 2.559845 H 2.432902 -2.656596 2.021419 H 1.946415 -3.454889 3.531114 Methylamine-30water-NPT-pos-1_08588 FINAL SINGLE POINT ENERGY -95.740032784323 Magnitude (Debye) : 1.39499 N 2.095868 -1.255514 3.589486 H 1.973158 -0.502944 2.876849 H 1.462804 -1.180077 4.340349 C 1.778794 -2.558543 2.893258 H 0.728103 -2.525395 2.529108 H 2.441418 -2.662903 2.022783 H 1.964775 -3.463572 3.536751 Methylamine-30water-NPT-pos-1_08589 FINAL SINGLE POINT ENERGY -95.739970646453 Magnitude (Debye) : 1.39269 N 2.099375 -1.250780 3.591924 H 1.966646 -0.507116 2.883977 H 1.445546 -1.163130 4.351604 C 1.769425 -2.557211 2.896426 H 0.706504 -2.531000 2.501902 H 2.448056 -2.667860 2.026526 H 1.979276 -3.461073 3.538215 Methylamine-30water-NPT-pos-1_08590 FINAL SINGLE POINT ENERGY -95.739956465955 Magnitude (Debye) : 1.40051 N 2.102694 -1.246843 3.593163 H 1.959475 -0.517425 2.899940 H 1.429489 -1.144699 4.364482 C 1.760092 -2.555834 2.899364 H 0.695881 -2.538016 2.481300 H 2.450899 -2.670799 2.034264 H 1.988136 -3.447080 3.535304 Methylamine-30water-NPT-pos-1_08591 FINAL SINGLE POINT ENERGY -95.739959572524 Magnitude (Debye) : 1.42084 N 2.105305 -1.243980 3.593894 H 1.951358 -0.528635 2.919520 H 1.420613 -1.126433 4.372939 C 1.750870 -2.554249 2.901839 H 0.698189 -2.546007 2.469105 H 2.449103 -2.671254 2.046222 H 1.990463 -3.423832 3.529559 Methylamine-30water-NPT-pos-1_08592 FINAL SINGLE POINT ENERGY -95.740246052858 Magnitude (Debye) : 1.45076 N 2.106900 -1.242529 3.594732 H 1.941625 -0.534082 2.935931 H 1.422433 -1.109926 4.373759 C 1.741888 -2.552123 2.903684 H 0.712143 -2.554360 2.465694 H 2.443067 -2.669035 2.061200 H 1.986369 -3.395923 3.524165 Methylamine-30water-NPT-pos-1_08593 FINAL SINGLE POINT ENERGY -95.740931065798 Magnitude (Debye) : 1.48266 N 2.107387 -1.242690 3.595972 H 1.929795 -0.528966 2.944027 H 1.435378 -1.096372 4.367089 C 1.733354 -2.549015 2.904846 H 0.733210 -2.562373 2.469898 H 2.434364 -2.664286 2.076840 H 1.976886 -3.369539 3.523442 Methylamine-30water-NPT-pos-1_08594 FINAL SINGLE POINT ENERGY -95.741200012788 Magnitude (Debye) : 1.50697 N 2.106844 -1.244307 3.597371 H 1.916400 -0.513780 2.943513 H 1.456728 -1.086263 4.356416 C 1.725616 -2.544526 2.905460 H 0.753803 -2.569369 2.478987 H 2.425364 -2.657515 2.090194 H 1.963463 -3.350560 3.531468 Methylamine-30water-NPT-pos-1_08595 FINAL SINGLE POINT ENERGY -95.740616704125 Magnitude (Debye) : 1.51551 N 2.105475 -1.246915 3.598213 H 1.903079 -0.494044 2.938609 H 1.481050 -1.079224 4.348109 C 1.719181 -2.538510 2.905912 H 0.764690 -2.574839 2.489231 H 2.418493 -2.649549 2.098611 H 1.947111 -3.341855 3.549943 Methylamine-30water-NPT-pos-1_08596 FINAL SINGLE POINT ENERGY -95.740696633266 Magnitude (Debye) : 1.50367 N 2.103560 -1.249984 3.597662 H 1.891738 -0.476668 2.934746 H 1.501998 -1.074257 4.349534 C 1.714525 -2.531198 2.906736 H 0.758736 -2.578479 2.497519 H 2.415259 -2.641386 2.100702 H 1.927901 -3.341824 3.576829 Methylamine-30water-NPT-pos-1_08597 FINAL SINGLE POINT ENERGY -95.742451392315 Magnitude (Debye) : 1.47120 N 2.101263 -1.253081 3.595233 H 1.883740 -0.466818 2.935904 H 1.515791 -1.070696 4.365008 C 1.711742 -2.523105 2.908333 H 0.735381 -2.579978 2.503275 H 2.415526 -2.634001 2.096922 H 1.905366 -3.345708 3.607183 Methylamine-30water-NPT-pos-1_08598 FINAL SINGLE POINT ENERGY -95.744083150384 Magnitude (Debye) : 1.42217 N 2.098486 -1.255877 3.591086 H 1.879573 -0.466657 2.943654 H 1.523711 -1.069175 4.392341 C 1.710426 -2.514841 2.910791 H 0.701176 -2.578792 2.508522 H 2.417553 -2.628168 2.089379 H 1.879267 -3.348216 3.635335 Methylamine-30water-NPT-pos-1_08599 FINAL SINGLE POINT ENERGY -95.743792308907 Magnitude (Debye) : 1.36408 N 2.094982 -1.258178 3.585932 H 1.878788 -0.475059 2.957017 H 1.530483 -1.071379 4.424130 C 1.709906 -2.506940 2.913954 H 0.665638 -2.574215 2.516034 H 2.418751 -2.624408 2.080993 H 1.850020 -3.345375 3.656658 Methylamine-30water-NPT-pos-1_08600 FINAL SINGLE POINT ENERGY -95.742082429132 Magnitude (Debye) : 1.30623 N 2.090590 -1.259989 3.580695 H 1.880056 -0.487706 2.972626 H 1.540745 -1.078908 4.452151 C 1.709522 -2.499781 2.917549 H 0.637058 -2.565613 2.527706 H 2.416650 -2.623014 2.074522 H 1.818709 -3.335260 3.668424 Methylamine-30water-NPT-pos-1_08601 FINAL SINGLE POINT ENERGY -95.740749909943 Magnitude (Debye) : 1.25789 N 2.085359 -1.261511 3.576251 H 1.881391 -0.497913 2.985462 H 1.557051 -1.092490 4.470517 C 1.708732 -2.493557 2.921278 H 0.620701 -2.552591 2.544065 H 2.409619 -2.624126 2.071838 H 1.786906 -3.318153 3.670119 Methylamine-30water-NPT-pos-1_08602 FINAL SINGLE POINT ENERGY -95.741093495048 Magnitude (Debye) : 1.22594 N 2.079535 -1.262992 3.573216 H 1.880835 -0.499223 2.990907 H 1.579486 -1.111783 4.476885 C 1.707139 -2.488280 2.924839 H 0.618538 -2.535037 2.564390 H 2.397217 -2.627822 2.073559 H 1.756422 -3.296533 3.663545 Methylamine-30water-NPT-pos-1_08603 FINAL SINGLE POINT ENERGY -95.742209191445 Magnitude (Debye) : 1.21249 N 2.073475 -1.264453 3.571717 H 1.877446 -0.489386 2.987715 H 1.605877 -1.135451 4.472824 C 1.704507 -2.483788 2.927941 H 0.629335 -2.513134 2.586921 H 2.380262 -2.634186 2.078948 H 1.729031 -3.274868 3.652671 Methylamine-30water-NPT-pos-1_08604 FINAL SINGLE POINT ENERGY -95.741596019011 Magnitude (Debye) : 1.21391 N 2.067598 -1.265573 3.571306 H 1.871651 -0.472068 2.979161 H 1.632172 -1.161378 4.463899 C 1.700800 -2.479799 2.930357 H 0.648664 -2.487335 2.609022 H 2.360663 -2.643354 2.086059 H 1.706179 -3.258770 3.642839 Methylamine-30water-NPT-pos-1_08605 FINAL SINGLE POINT ENERGY -95.738893583072 Magnitude (Debye) : 1.22183 N 2.062367 -1.265879 3.571174 H 1.864557 -0.454114 2.970869 H 1.653366 -1.187146 4.458609 C 1.696220 -2.476058 2.932027 H 0.669142 -2.458311 2.627439 H 2.340999 -2.655495 2.092213 H 1.688759 -3.253044 3.638875 Methylamine-30water-NPT-pos-1_08606 FINAL SINGLE POINT ENERGY -95.736853991380 Magnitude (Debye) : 1.22644 N 2.058195 -1.264986 3.570616 H 1.857084 -0.441620 2.967862 H 1.665567 -1.210762 4.464513 C 1.691156 -2.472541 2.933154 H 0.681873 -2.426874 2.638898 H 2.323788 -2.670693 2.094874 H 1.677046 -3.259196 3.642669 Methylamine-30water-NPT-pos-1_08607 FINAL SINGLE POINT ENERGY -95.737201204934 Magnitude (Debye) : 1.22185 N 2.055288 -1.262729 3.569504 H 1.849557 -0.437783 2.972962 H 1.668291 -1.231130 4.482723 C 1.685959 -2.469525 2.934115 H 0.680007 -2.394003 2.641207 H 2.310583 -2.688711 2.092702 H 1.670746 -3.274445 3.652181 Methylamine-30water-NPT-pos-1_08608 FINAL SINGLE POINT ENERGY -95.738253984110 Magnitude (Debye) : 1.20909 N 2.053613 -1.259223 3.568356 H 1.841611 -0.442319 2.986332 H 1.664505 -1.247725 4.506795 C 1.680660 -2.467432 2.935194 H 0.662827 -2.361116 2.634328 H 2.301373 -2.708739 2.086224 H 1.669039 -3.293268 3.662875 Methylamine-30water-NPT-pos-1_08609 FINAL SINGLE POINT ENERGY -95.737830198421 Magnitude (Debye) : 1.19496 N 2.053025 -1.254876 3.567972 H 1.832182 -0.451555 3.005526 H 1.658349 -1.260097 4.527533 C 1.674916 -2.466588 2.936396 H 0.636154 -2.330298 2.620368 H 2.294719 -2.729346 2.077613 H 1.670683 -3.309921 3.670043 Methylamine-30water-NPT-pos-1_08610 FINAL SINGLE POINT ENERGY -95.736282925533 Magnitude (Debye) : 1.18915 N 2.053402 -1.250326 3.569050 H 1.819609 -0.459277 3.026109 H 1.653163 -1.267818 4.537839 C 1.668269 -2.467092 2.937491 H 0.608552 -2.303995 2.602465 H 2.288535 -2.748717 2.069744 H 1.674199 -3.320156 3.670398 Methylamine-30water-NPT-pos-1_08611 FINAL SINGLE POINT ENERGY -95.735828348374 Magnitude (Debye) : 1.20091 N 2.054674 -1.246229 3.571958 H 1.802155 -0.459201 3.043431 H 1.650718 -1.270669 4.534727 C 1.660379 -2.468817 2.938146 H 0.587479 -2.284386 2.583658 H 2.280951 -2.765044 2.065130 H 1.678074 -3.321956 3.662729 Methylamine-30water-NPT-pos-1_08612 FINAL SINGLE POINT ENERGY -95.737411287424 Magnitude (Debye) : 1.23613 N 2.056782 -1.242959 3.576556 H 1.779160 -0.448898 3.055295 H 1.651021 -1.268787 4.519718 C 1.651106 -2.471438 2.938023 H 0.577613 -2.272927 2.566348 H 2.270899 -2.776870 2.065182 H 1.680920 -3.315744 3.648063 Methylamine-30water-NPT-pos-1_08613 FINAL SINGLE POINT ENERGY -95.739235786955 Magnitude (Debye) : 1.29556 N 2.059642 -1.240442 3.582135 H 1.751975 -0.431781 3.063200 H 1.652266 -1.262708 4.498714 C 1.640496 -2.474469 2.936827 H 0.580562 -2.270157 2.552119 H 2.258381 -2.783312 2.069887 H 1.681605 -3.304364 3.629550 Methylamine-30water-NPT-pos-1_08614 FINAL SINGLE POINT ENERGY -95.739636563724 Magnitude (Debye) : 1.37346 N 2.063163 -1.238323 3.587641 H 1.723585 -0.414664 3.070669 H 1.651166 -1.253291 4.480894 C 1.628763 -2.477322 2.934358 H 0.594867 -2.275640 2.541621 H 2.244505 -2.784174 2.077814 H 1.679369 -3.292619 3.611965 Methylamine-30water-NPT-pos-1_08615 FINAL SINGLE POINT ENERGY -95.739457849604 Magnitude (Debye) : 1.45787 N 2.067241 -1.236261 3.592116 H 1.697338 -0.403829 3.080789 H 1.644434 -1.241523 4.475060 C 1.616306 -2.479444 2.930616 H 0.615875 -2.287933 2.534364 H 2.231324 -2.779946 2.086431 H 1.673867 -3.285860 3.600374 Methylamine-30water-NPT-pos-1_08616 FINAL SINGLE POINT ENERGY -95.739791378928 Magnitude (Debye) : 1.53447 N 2.071643 -1.234097 3.595181 H 1.675892 -0.402801 3.094937 H 1.631380 -1.228381 4.484058 C 1.603753 -2.480521 2.925925 H 0.635767 -2.304660 2.528531 H 2.221376 -2.771650 2.092798 H 1.665065 -3.287526 3.597955 Methylamine-30water-NPT-pos-1_08617 FINAL SINGLE POINT ENERGY -95.740202627704 Magnitude (Debye) : 1.59231 N 2.075942 -1.231878 3.597168 H 1.660658 -0.411806 3.112557 H 1.615092 -1.214924 4.502833 C 1.591911 -2.480615 2.920945 H 0.644923 -2.322953 2.521276 H 2.216874 -2.760505 2.094582 H 1.653051 -3.297155 3.604242 Methylamine-30water-NPT-pos-1_08618 FINAL SINGLE POINT ENERGY -95.740498232229 Magnitude (Debye) : 1.62687 N 2.079648 -1.229831 3.598776 H 1.651532 -0.427925 3.131337 H 1.600565 -1.202374 4.522672 C 1.581507 -2.480056 2.916407 H 0.635963 -2.340387 2.510200 H 2.218736 -2.747500 2.091046 H 1.637969 -3.310797 3.615447 Methylamine-30water-NPT-pos-1_08619 FINAL SINGLE POINT ENERGY -95.740661225671 Magnitude (Debye) : 1.63888 N 2.082384 -1.228325 3.600681 H 1.646908 -0.445700 3.147617 H 1.592162 -1.191977 4.536172 C 1.572794 -2.479198 2.912723 H 0.608713 -2.355830 2.495425 H 2.226014 -2.733138 2.083411 H 1.620130 -3.323311 3.626481 Methylamine-30water-NPT-pos-1_08620 FINAL SINGLE POINT ENERGY -95.740383280590 Magnitude (Debye) : 1.63237 N 2.083963 -1.227779 3.603327 H 1.644268 -0.458674 3.157343 H 1.592338 -1.184780 4.539387 C 1.565477 -2.478264 2.909845 H 0.570617 -2.369215 2.479882 H 2.236172 -2.717536 2.074308 H 1.600121 -3.330453 3.632907 Methylamine-30water-NPT-pos-1_08621 FINAL SINGLE POINT ENERGY -95.740111110422 Magnitude (Debye) : 1.61377 N 2.084331 -1.228476 3.606817 H 1.641692 -0.462234 3.157725 H 1.601327 -1.181452 4.532157 C 1.559033 -2.477329 2.907450 H 0.531977 -2.380657 2.467396 H 2.246008 -2.700736 2.066696 H 1.578798 -3.329902 3.632001 Methylamine-30water-NPT-pos-1_08622 FINAL SINGLE POINT ENERGY -95.740022004454 Magnitude (Debye) : 1.59056 N 2.083480 -1.230392 3.610823 H 1.639427 -0.456269 3.148829 H 1.617110 -1.182165 4.518057 C 1.553002 -2.476334 2.905154 H 0.501492 -2.389949 2.460874 H 2.252643 -2.682981 2.062877 H 1.557202 -3.321576 3.623143 Methylamine-30water-NPT-pos-1_08623 FINAL SINGLE POINT ENERGY -95.739502067732 Magnitude (Debye) : 1.56918 N 2.081451 -1.233220 3.614613 H 1.639829 -0.445010 3.133623 H 1.635601 -1.186524 4.504118 C 1.547087 -2.475078 2.902625 H 0.484530 -2.396537 2.461697 H 2.254201 -2.664840 2.063898 H 1.536432 -3.307644 3.607866 Methylamine-30water-NPT-pos-1_08624 FINAL SINGLE POINT ENERGY -95.738841755045 Magnitude (Debye) : 1.55319 N 2.078384 -1.236571 3.617289 H 1.645710 -0.434257 3.116467 H 1.651669 -1.193671 4.499109 C 1.541156 -2.473246 2.899631 H 0.482951 -2.399650 2.469758 H 2.250155 -2.647195 2.069329 H 1.517524 -3.292274 3.589607 Methylamine-30water-NPT-pos-1_08625 FINAL SINGLE POINT ENERGY -95.739250066143 Magnitude (Debye) : 1.54186 N 2.074441 -1.240138 3.618212 H 1.658808 -0.428705 3.101458 H 1.661565 -1.202629 4.509006 C 1.535231 -2.470472 2.896092 H 0.495174 -2.398403 2.483603 H 2.241414 -2.631147 2.077303 H 1.501370 -3.280733 3.572870 Methylamine-30water-NPT-pos-1_08626 FINAL SINGLE POINT ENERGY -95.740311060241 Magnitude (Debye) : 1.53006 N 2.069681 -1.243771 3.617408 H 1.679166 -0.430598 3.091397 H 1.665185 -1.212659 4.532159 C 1.529504 -2.466487 2.892171 H 0.516096 -2.391863 2.500517 H 2.230120 -2.617871 2.084834 H 1.488711 -3.277515 3.561531 Methylamine-30water-NPT-pos-1_08627 FINAL SINGLE POINT ENERGY -95.740330497913 Magnitude (Debye) : 1.50994 N 2.064082 -1.247500 3.615515 H 1.705168 -0.439302 3.087231 H 1.665459 -1.223235 4.560048 C 1.524359 -2.461286 2.888340 H 0.537289 -2.379128 2.516732 H 2.219048 -2.608420 2.088539 H 1.480187 -3.284106 3.556909 Methylamine-30water-NPT-pos-1_08628 FINAL SINGLE POINT ENERGY -95.739379031898 Magnitude (Debye) : 1.47439 N 2.057693 -1.251543 3.613393 H 1.733927 -0.451351 3.087840 H 1.665788 -1.233842 4.582719 C 1.520306 -2.455180 2.885255 H 0.548789 -2.359507 2.528228 H 2.210544 -2.603485 2.085746 H 1.476291 -3.298152 3.557094 Methylamine-30water-NPT-pos-1_08629 FINAL SINGLE POINT ENERGY -95.739427622379 Magnitude (Debye) : 1.42048 N 2.050703 -1.256262 3.611793 H 1.761999 -0.461190 3.090386 H 1.668357 -1.243923 4.593019 C 1.517720 -2.448668 2.883425 H 0.543687 -2.332923 2.532406 H 2.205393 -2.603151 2.075609 H 1.477164 -3.314821 3.558201 Methylamine-30water-NPT-pos-1_08630 FINAL SINGLE POINT ENERGY -95.741133018956 Magnitude (Debye) : 1.35079 N 2.043400 -1.262002 3.611158 H 1.786503 -0.463304 3.091683 H 1.673706 -1.252967 4.588150 C 1.516500 -2.442213 2.882897 H 0.522854 -2.300491 2.529615 H 2.202374 -2.606778 2.059505 H 1.482420 -3.329005 3.556282 Methylamine-30water-NPT-pos-1_08631 FINAL SINGLE POINT ENERGY -95.742737438653 Magnitude (Debye) : 1.27332 N 2.036093 -1.268855 3.611455 H 1.806201 -0.455476 3.090372 H 1.680721 -1.260575 4.570084 C 1.516088 -2.436112 2.883260 H 0.494242 -2.264674 2.522700 H 2.198894 -2.613108 2.040412 H 1.491160 -3.336898 3.548658 Methylamine-30water-NPT-pos-1_08632 FINAL SINGLE POINT ENERGY -95.742214736615 Magnitude (Debye) : 1.19982 N 2.029110 -1.276540 3.612111 H 1.821597 -0.440527 3.088051 H 1.686687 -1.266480 4.545717 C 1.515806 -2.430478 2.883865 H 0.467648 -2.228676 2.515117 H 2.192190 -2.620560 2.021728 H 1.502146 -3.336747 3.534469 Methylamine-30water-NPT-pos-1_08633 FINAL SINGLE POINT ENERGY -95.739895415399 Magnitude (Debye) : 1.14258 N 2.022842 -1.284528 3.612196 H 1.833935 -0.424482 3.088068 H 1.687721 -1.270537 4.525773 C 1.515103 -2.425277 2.884041 H 0.450634 -2.195639 2.509575 H 2.180326 -2.627534 2.006227 H 1.513992 -3.329106 3.514748 Methylamine-30water-NPT-pos-1_08634 FINAL SINGLE POINT ENERGY -95.738500625267 Magnitude (Debye) : 1.11115 N 2.017693 -1.292286 3.610906 H 1.844203 -0.413209 3.093388 H 1.680395 -1.272729 4.520108 C 1.513610 -2.420366 2.883194 H 0.447255 -2.168122 2.507656 H 2.162693 -2.632650 1.995413 H 1.525340 -3.316781 3.492197 Methylamine-30water-NPT-pos-1_08635 FINAL SINGLE POINT ENERGY -95.739164712075 Magnitude (Debye) : 1.10977 N 2.013906 -1.299417 3.608163 H 1.852734 -0.410155 3.105301 H 1.664242 -1.273297 4.530469 C 1.511110 -2.415529 2.880873 H 0.458100 -2.147846 2.509861 H 2.140113 -2.634902 1.989265 H 1.535014 -3.304290 3.470613 Methylamine-30water-NPT-pos-1_08636 FINAL SINGLE POINT ENERGY -95.739985278086 Magnitude (Debye) : 1.13623 N 2.011501 -1.305716 3.604720 H 1.859237 -0.415503 3.123059 H 1.642367 -1.272905 4.548980 C 1.507531 -2.410579 2.876839 H 0.480436 -2.135508 2.515676 H 2.114702 -2.633765 1.986240 H 1.542130 -3.296471 3.453792 Methylamine-30water-NPT-pos-1_08637 FINAL SINGLE POINT ENERGY -95.739315264393 Magnitude (Debye) : 1.18300 N 2.010391 -1.311188 3.601673 H 1.862986 -0.426170 3.144049 H 1.619281 -1.272545 4.564584 C 1.502990 -2.405516 2.871164 H 0.508148 -2.130592 2.523554 H 2.089516 -2.629256 1.983595 H 1.546124 -3.296345 3.444043 Methylamine-30water-NPT-pos-1_08638 FINAL SINGLE POINT ENERGY -95.737456004128 Magnitude (Debye) : 1.23958 N 2.010507 -1.316026 3.599982 H 1.863055 -0.436626 3.164436 H 1.598725 -1.273269 4.569011 C 1.497861 -2.400650 2.864260 H 0.531954 -2.131263 2.530978 H 2.067910 -2.621859 1.978116 H 1.546683 -3.303510 3.441143 Methylamine-30water-NPT-pos-1_08639 FINAL SINGLE POINT ENERGY -95.736631696759 Magnitude (Debye) : 1.29528 N 2.011813 -1.320495 3.600218 H 1.858685 -0.441128 3.180463 H 1.582789 -1.275963 4.558756 C 1.492727 -2.396527 2.856728 H 0.541273 -2.134830 2.535031 H 2.052593 -2.612257 1.967282 H 1.543693 -3.314525 3.442603 Methylamine-30water-NPT-pos-1_08640 FINAL SINGLE POINT ENERGY -95.738641670235 Magnitude (Debye) : 1.34196 N 2.014278 -1.324718 3.602430 H 1.849777 -0.437064 3.190114 H 1.571654 -1.281206 4.535163 C 1.488075 -2.393670 2.849037 H 0.529079 -2.139122 2.533901 H 2.044666 -2.600957 1.950440 H 1.537254 -3.324840 3.444943 Methylamine-30water-NPT-pos-1_08641 FINAL SINGLE POINT ENERGY -95.741543701414 Magnitude (Debye) : 1.37563 N 2.017863 -1.328553 3.606110 H 1.837257 -0.426839 3.193918 H 1.563400 -1.289176 4.504188 C 1.483920 -2.392324 2.841280 H 0.496862 -2.143874 2.528318 H 2.043236 -2.588089 1.929248 H 1.527705 -3.330661 3.444965 Methylamine-30water-NPT-pos-1_08642 FINAL SINGLE POINT ENERGY -95.742290413311 Magnitude (Debye) : 1.39786 N 2.022547 -1.331704 3.610333 H 1.822885 -0.416195 3.194145 H 1.554103 -1.299644 4.475481 C 1.479829 -2.392425 2.833211 H 0.453779 -2.150370 2.521054 H 2.045900 -2.573541 1.907007 H 1.515614 -3.329945 3.440497 Methylamine-30water-NPT-pos-1_08643 FINAL SINGLE POINT ENERGY -95.741499376077 Magnitude (Debye) : 1.41628 N 2.028301 -1.333926 3.614120 H 1.808677 -0.410868 3.193368 H 1.539234 -1.312160 4.458951 C 1.475282 -2.393700 2.824480 H 0.411064 -2.159935 2.515079 H 2.049737 -2.557265 1.887360 H 1.501748 -3.322720 3.430698 Methylamine-30water-NPT-pos-1_08644 FINAL SINGLE POINT ENERGY -95.741339519200 Magnitude (Debye) : 1.44118 N 2.034907 -1.335141 3.616958 H 1.796337 -0.414311 3.193482 H 1.516961 -1.326337 4.458667 C 1.469929 -2.395752 2.814803 H 0.377744 -2.173008 2.512383 H 2.052203 -2.539481 1.873131 H 1.487013 -3.311057 3.416101 Methylamine-30water-NPT-pos-1_08645 FINAL SINGLE POINT ENERGY -95.741664508242 Magnitude (Debye) : 1.48052 N 2.041838 -1.335479 3.619028 H 1.786896 -0.426893 3.195288 H 1.490424 -1.341829 4.469951 C 1.463630 -2.398103 2.804028 H 0.359274 -2.189036 2.513774 H 2.051665 -2.520728 1.865624 H 1.472383 -3.298712 3.398454 Methylamine-30water-NPT-pos-1_08646 FINAL SINGLE POINT ENERGY -95.741501146552 Magnitude (Debye) : 1.53677 N 2.048411 -1.335280 3.620918 H 1.780535 -0.445929 3.198371 H 1.465810 -1.358067 4.483681 C 1.456435 -2.400262 2.792167 H 0.357477 -2.206660 2.519037 H 2.047642 -2.501798 1.864350 H 1.458851 -3.290275 3.380204 Methylamine-30water-NPT-pos-1_08647 FINAL SINGLE POINT ENERGY -95.740794084669 Magnitude (Debye) : 1.60513 N 2.054049 -1.335058 3.623215 H 1.776573 -0.466291 3.201226 H 1.448882 -1.374238 4.491920 C 1.448570 -2.401846 2.779457 H 0.370535 -2.223897 2.527098 H 2.040854 -2.483624 1.867078 H 1.447397 -3.289652 3.363535 Methylamine-30water-NPT-pos-1_08648 FINAL SINGLE POINT ENERGY -95.739718901174 Magnitude (Debye) : 1.67368 N 2.058404 -1.335381 3.626297 H 1.773771 -0.481951 3.201829 H 1.443114 -1.389494 4.490342 C 1.440471 -2.402726 2.766400 H 0.392746 -2.238300 2.536124 H 2.033049 -2.467141 1.870232 H 1.438970 -3.298392 3.349264 Methylamine-30water-NPT-pos-1_08649 FINAL SINGLE POINT ENERGY -95.738370511451 Magnitude (Debye) : 1.72737 N 2.061344 -1.336676 3.630226 H 1.771127 -0.488590 3.198811 H 1.449164 -1.403163 4.478569 C 1.432832 -2.403070 2.753722 H 0.414573 -2.247184 2.543705 H 2.026469 -2.453126 1.869801 H 1.434388 -3.314986 3.336378 Methylamine-30water-NPT-pos-1_08650 FINAL SINGLE POINT ENERGY -95.737242460282 Magnitude (Debye) : 1.75476 N 2.062908 -1.339066 3.634657 H 1.768704 -0.485929 3.192650 H 1.464703 -1.414921 4.460147 C 1.426520 -2.403241 2.742167 H 0.424724 -2.248130 2.547414 H 2.022897 -2.442042 1.862726 H 1.434163 -3.335709 3.322628 Methylamine-30water-NPT-pos-1_08651 FINAL SINGLE POINT ENERGY -95.736991858783 Magnitude (Debye) : 1.75176 N 2.063298 -1.342366 3.638828 H 1.767672 -0.477634 3.185727 H 1.484453 -1.424915 4.442381 C 1.422204 -2.403592 2.732218 H 0.415796 -2.239892 2.545884 H 2.022654 -2.433947 1.848186 H 1.438321 -3.356218 3.305618 Methylamine-30water-NPT-pos-1_08652 FINAL SINGLE POINT ENERGY -95.737438849665 Magnitude (Debye) : 1.72056 N 2.062846 -1.346255 3.641746 H 1.769496 -0.468926 3.181165 H 1.501351 -1.433730 4.434778 C 1.419920 -2.404281 2.723930 H 0.389843 -2.223232 2.539614 H 2.024299 -2.428503 1.827910 H 1.446352 -3.372878 3.283656 Methylamine-30water-NPT-pos-1_08653 FINAL SINGLE POINT ENERGY -95.738442426165 Magnitude (Debye) : 1.66844 N 2.061826 -1.350483 3.642619 H 1.775075 -0.464099 3.181528 H 1.510078 -1.441934 4.444282 C 1.419126 -2.405217 2.717012 H 0.356844 -2.200748 2.530445 H 2.025292 -2.425075 1.805307 H 1.457339 -3.383521 3.256181 Methylamine-30water-NPT-pos-1_08654 FINAL SINGLE POINT ENERGY -95.739414946401 Magnitude (Debye) : 1.60735 N 2.060202 -1.355005 3.641322 H 1.784339 -0.465160 3.188043 H 1.510984 -1.449382 4.469614 C 1.419146 -2.406112 2.711029 H 0.328173 -2.175796 2.520394 H 2.023100 -2.422853 1.784080 H 1.470159 -3.387780 3.223854 Methylamine-30water-NPT-pos-1_08655 FINAL SINGLE POINT ENERGY -95.739424556663 Magnitude (Debye) : 1.55072 N 2.057687 -1.359999 3.638393 H 1.796266 -0.471407 3.200353 H 1.509333 -1.455256 4.501827 C 1.419450 -2.406567 2.705547 H 0.312198 -2.151519 2.511000 H 2.016039 -2.420930 1.767097 H 1.483687 -3.387115 3.188451 Methylamine-30water-NPT-pos-1_08656 FINAL SINGLE POINT ENERGY -95.738974110222 Magnitude (Debye) : 1.50851 N 2.054048 -1.365787 3.634619 H 1.809141 -0.479655 3.216638 H 1.511000 -1.458820 4.530367 C 1.419702 -2.406141 2.700213 H 0.313211 -2.130371 2.503228 H 2.003677 -2.418373 1.755749 H 1.496946 -3.384497 3.152537 Methylamine-30water-NPT-pos-1_08657 FINAL SINGLE POINT ENERGY -95.739442908824 Magnitude (Debye) : 1.48413 N 2.049272 -1.372713 3.630684 H 1.821027 -0.485256 3.234203 H 1.519689 -1.459956 4.547560 C 1.419738 -2.404444 2.694803 H 0.331608 -2.113903 2.497544 H 1.986901 -2.414279 1.749717 H 1.509181 -3.383529 3.118892 Methylamine-30water-NPT-pos-1_08658 FINAL SINGLE POINT ENERGY -95.741232295148 Magnitude (Debye) : 1.47418 N 2.043563 -1.380984 3.627005 H 1.830413 -0.484243 3.250570 H 1.536377 -1.459250 4.550008 C 1.419579 -2.401273 2.689275 H 0.363994 -2.102601 2.493936 H 1.967781 -2.407869 1.747071 H 1.519817 -3.387002 3.089738 Methylamine-30water-NPT-pos-1_08659 FINAL SINGLE POINT ENERGY -95.742655899271 Magnitude (Debye) : 1.47039 N 2.037277 -1.390498 3.623641 H 1.836775 -0.475851 3.264578 H 1.559506 -1.457882 4.538830 C 1.419490 -2.396740 2.683795 H 0.402981 -2.095677 2.491833 H 1.949209 -2.398582 1.744738 H 1.528359 -3.395505 3.066129 Methylamine-30water-NPT-pos-1_08660 FINAL SINGLE POINT ENERGY -95.741570077001 Magnitude (Debye) : 1.46272 N 2.030891 -1.400800 3.620266 H 1.840555 -0.463305 3.276559 H 1.585241 -1.457446 4.519805 C 1.420028 -2.391301 2.678667 H 0.437452 -2.091003 2.490041 H 1.934240 -2.386141 1.739474 H 1.534324 -3.407081 3.047871 Methylamine-30water-NPT-pos-1_08661 FINAL SINGLE POINT ENERGY -95.739066094447 Magnitude (Debye) : 1.44299 N 2.024971 -1.411240 3.616250 H 1.842597 -0.452012 3.287500 H 1.608114 -1.459683 4.502766 C 1.421893 -2.385607 2.674168 H 0.455269 -2.085809 2.487043 H 1.925169 -2.370566 1.729205 H 1.537309 -3.418233 3.033952 Methylamine-30water-NPT-pos-1_08662 FINAL SINGLE POINT ENERGY -95.738891733166 Magnitude (Debye) : 1.40744 N 2.020040 -1.421195 3.610971 H 1.843558 -0.446902 3.298142 H 1.622968 -1.466077 4.498014 C 1.425461 -2.380204 2.670327 H 0.449611 -2.078618 2.482010 H 1.922744 -2.352124 1.714110 H 1.537105 -3.425430 3.023107 Methylamine-30water-NPT-pos-1_08663 FINAL SINGLE POINT ENERGY -95.741213301946 Magnitude (Debye) : 1.35792 N 2.016367 -1.430233 3.604313 H 1.843640 -0.450665 3.308579 H 1.628013 -1.477442 4.509345 C 1.430377 -2.375308 2.666819 H 0.423943 -2.070810 2.475632 H 1.926035 -2.331296 1.696659 H 1.533787 -3.426258 3.014223 Methylamine-30water-NPT-pos-1_08664 FINAL SINGLE POINT ENERGY -95.742427226350 Magnitude (Debye) : 1.30227 N 2.013890 -1.438178 3.596913 H 1.842561 -0.463088 3.318256 H 1.625810 -1.493784 4.530656 C 1.435753 -2.370837 2.663094 H 0.389034 -2.065596 2.469559 H 1.933023 -2.308763 1.680541 H 1.527748 -3.419974 3.006535 Methylamine-30water-NPT-pos-1_08665 FINAL SINGLE POINT ENERGY -95.741101179106 Magnitude (Debye) : 1.25251 N 2.012395 -1.445104 3.589780 H 1.839656 -0.481083 3.326123 H 1.620766 -1.514496 4.550971 C 1.440667 -2.366580 2.658591 H 0.356218 -2.065849 2.465216 H 1.941465 -2.285373 1.669229 H 1.519677 -3.407636 2.999692 Methylamine-30water-NPT-pos-1_08666 FINAL SINGLE POINT ENERGY -95.739123370387 Magnitude (Debye) : 1.22153 N 2.011698 -1.451274 3.583819 H 1.834050 -0.499428 3.330910 H 1.616508 -1.538631 4.560915 C 1.444425 -2.362306 2.652880 H 0.333649 -2.073019 2.463270 H 1.949536 -2.262070 1.664901 H 1.510496 -3.391907 2.993741 Methylamine-30water-NPT-pos-1_08667 FINAL SINGLE POINT ENERGY -95.738822654624 Magnitude (Debye) : 1.21925 N 2.011692 -1.457006 3.579598 H 1.824949 -0.512623 3.331628 H 1.614956 -1.565136 4.555466 C 1.446604 -2.357816 2.645722 H 0.325658 -2.087109 2.463682 H 1.956187 -2.239784 1.667901 H 1.501273 -3.376452 2.988991 Methylamine-30water-NPT-pos-1_08668 FINAL SINGLE POINT ENERGY -95.740671019016 Magnitude (Debye) : 1.24928 N 2.012321 -1.462467 3.577283 H 1.812113 -0.517634 3.328215 H 1.616287 -1.593072 4.534380 C 1.447025 -2.353011 2.637103 H 0.333058 -2.106939 2.465895 H 1.961279 -2.219339 1.676631 H 1.493137 -3.364867 2.985733 Methylamine-30water-NPT-pos-1_08669 FINAL SINGLE POINT ENERGY -95.742613853686 Magnitude (Debye) : 1.30679 N 2.013557 -1.467538 3.576614 H 1.796218 -0.515672 3.321918 H 1.618958 -1.621847 4.502162 C 1.445753 -2.347985 2.627238 H 0.353301 -2.130380 2.468966 H 1.965579 -2.201365 1.687800 H 1.487224 -3.359394 2.983864 Methylamine-30water-NPT-pos-1_08670 FINAL SINGLE POINT ENERGY -95.741995674929 Magnitude (Debye) : 1.37861 N 2.015415 -1.471858 3.576936 H 1.778741 -0.511222 3.315000 H 1.619757 -1.651491 4.467702 C 1.443147 -2.343064 2.616548 H 0.380333 -2.154557 2.471624 H 1.970499 -2.186269 1.697129 H 1.484619 -3.360090 2.982611 Methylamine-30water-NPT-pos-1_08671 FINAL SINGLE POINT ENERGY -95.739138065071 Magnitude (Debye) : 1.44713 N 2.017941 -1.475007 3.577404 H 1.761407 -0.509329 3.309980 H 1.614569 -1.682684 4.441911 C 1.439898 -2.338741 2.605543 H 0.404774 -2.176203 2.472344 H 1.977487 -2.174289 1.700620 H 1.486244 -3.365037 2.980591 Methylamine-30water-NPT-pos-1_08672 FINAL SINGLE POINT ENERGY -95.737348626471 Magnitude (Debye) : 1.49755 N 2.021092 -1.476732 3.577426 H 1.745616 -0.513334 3.308934 H 1.600782 -1.715818 4.431863 C 1.436931 -2.335515 2.594654 H 0.416050 -2.192344 2.469652 H 1.987151 -2.165624 1.696047 H 1.492683 -3.371335 2.976164 Methylamine-30water-NPT-pos-1_08673 FINAL SINGLE POINT ENERGY -95.738092927774 Magnitude (Debye) : 1.52369 N 2.024577 -1.477130 3.577038 H 1.732097 -0.523842 3.313073 H 1.579891 -1.749414 4.435636 C 1.435020 -2.333712 2.584084 H 0.407681 -2.201263 2.462730 H 1.998628 -2.160514 1.683789 H 1.504009 -3.376179 2.967859 Methylamine-30water-NPT-pos-1_08674 FINAL SINGLE POINT ENERGY -95.739238255087 Magnitude (Debye) : 1.52802 N 2.027910 -1.476667 3.576746 H 1.720801 -0.538620 3.322579 H 1.556879 -1.780100 4.444692 C 1.434360 -2.333388 2.573775 H 0.382114 -2.203003 2.451888 H 2.009733 -2.159147 1.666406 H 1.519718 -3.377603 2.954700 Methylamine-30water-NPT-pos-1_08675 FINAL SINGLE POINT ENERGY -95.738977988124 Magnitude (Debye) : 1.51875 N 2.030618 -1.476008 3.577067 H 1.710989 -0.553200 3.336681 H 1.537242 -1.804360 4.450274 C 1.434606 -2.334356 2.563500 H 0.349086 -2.198921 2.438318 H 2.017803 -2.161470 1.647355 H 1.538838 -3.374903 2.936404 Methylamine-30water-NPT-pos-1_08676 FINAL SINGLE POINT ENERGY -95.738168537642 Magnitude (Debye) : 1.50694 N 2.032372 -1.475815 3.578269 H 1.701609 -0.562391 3.354064 H 1.524923 -1.819957 4.447021 C 1.435257 -2.336270 2.553006 H 0.319688 -2.190879 2.423432 H 2.020627 -2.167033 1.629718 H 1.560155 -3.368825 2.913466 Methylamine-30water-NPT-pos-1_08677 FINAL SINGLE POINT ENERGY -95.738484059978 Magnitude (Debye) : 1.50262 N 2.032995 -1.476540 3.580314 H 1.692032 -0.562658 3.373534 H 1.521651 -1.826437 4.433643 C 1.435915 -2.338693 2.542117 H 0.302305 -2.180724 2.408450 H 2.017048 -2.174956 1.615399 H 1.582466 -3.361466 2.887099 Methylamine-30water-NPT-pos-1_08678 FINAL SINGLE POINT ENERGY -95.740044169742 Magnitude (Debye) : 1.51122 N 2.032433 -1.478268 3.582860 H 1.682791 -0.554139 3.394470 H 1.526775 -1.825190 4.412764 C 1.436350 -2.341174 2.530791 H 0.301497 -2.170071 2.394283 H 2.007217 -2.183972 1.604755 H 1.604736 -3.355747 2.858999 Methylamine-30water-NPT-pos-1_08679 FINAL SINGLE POINT ENERGY -95.741383252114 Magnitude (Debye) : 1.53187 N 2.030768 -1.480709 3.585300 H 1.675556 -0.540546 3.416688 H 1.537180 -1.819407 4.390707 C 1.436486 -2.343344 2.519150 H 0.318021 -2.160186 2.381519 H 1.992581 -2.192528 1.596570 H 1.626105 -3.354398 2.830914 Methylamine-30water-NPT-pos-1_08680 FINAL SINGLE POINT ENERGY -95.741495595474 Magnitude (Debye) : 1.55762 N 2.028239 -1.483358 3.586860 H 1.672281 -0.527067 3.439934 H 1.547773 -1.813633 4.376474 C 1.436440 -2.345005 2.507485 H 0.348831 -2.151846 2.370394 H 1.975633 -2.198953 1.588384 H 1.645754 -3.358780 2.804177 Methylamine-30water-NPT-pos-1_08681 FINAL SINGLE POINT ENERGY -95.740985799458 Magnitude (Debye) : 1.57788 N 2.025130 -1.485759 3.586872 H 1.674251 -0.518083 3.463543 H 1.553666 -1.812166 4.378091 C 1.436591 -2.346190 2.496206 H 0.386847 -2.145136 2.360711 H 1.959359 -2.201702 1.577322 H 1.662763 -3.368212 2.779435 Methylamine-30water-NPT-pos-1_08682 FINAL SINGLE POINT ENERGY -95.740307006066 Magnitude (Debye) : 1.58269 N 2.021551 -1.487770 3.585182 H 1.681573 -0.515834 3.486443 H 1.553649 -1.816565 4.396882 C 1.437631 -2.347118 2.485729 H 0.421276 -2.139316 2.351778 H 1.946399 -2.199628 1.561379 H 1.676117 -3.380286 2.756700 Methylamine-30water-NPT-pos-1_08683 FINAL SINGLE POINT ENERGY -95.739478042773 Magnitude (Debye) : 1.56647 N 2.017366 -1.489636 3.582254 H 1.693137 -0.519992 3.507320 H 1.551010 -1.824980 4.425807 C 1.440389 -2.348070 2.476327 H 0.440406 -2.133163 2.342622 H 1.938224 -2.192193 1.540632 H 1.684914 -3.391906 2.735636 Methylamine-30water-NPT-pos-1_08684 FINAL SINGLE POINT ENERGY -95.739238126949 Magnitude (Debye) : 1.52813 N 2.012388 -1.491838 3.578803 H 1.706922 -0.527857 3.524818 H 1.550516 -1.834187 4.454352 C 1.445334 -2.349181 2.468009 H 0.437762 -2.126167 2.332657 H 1.934813 -2.179507 1.517514 H 1.688586 -3.400398 2.715861 Methylamine-30water-NPT-pos-1_08685 FINAL SINGLE POINT ENERGY -95.739445059442 Magnitude (Debye) : 1.46957 N 2.006546 -1.494889 3.575411 H 1.720578 -0.535257 3.537748 H 1.555594 -1.841631 4.473755 C 1.452161 -2.350304 2.460527 H 0.416719 -2.119612 2.322264 H 1.935008 -2.162196 1.495934 H 1.687059 -3.404246 2.697139 Methylamine-30water-NPT-pos-1_08686 FINAL SINGLE POINT ENERGY -95.739590249365 Magnitude (Debye) : 1.39627 N 1.999918 -1.499169 3.572394 H 1.732176 -0.538333 3.545266 H 1.567505 -1.846160 4.479144 C 1.459991 -2.351063 2.453515 H 0.387567 -2.115991 2.312486 H 1.937254 -2.141211 1.479862 H 1.680814 -3.403408 2.679470 Methylamine-30water-NPT-pos-1_08687 FINAL SINGLE POINT ENERGY -95.739871176981 Magnitude (Debye) : 1.31817 N 1.992695 -1.504779 3.569790 H 1.740838 -0.535655 3.546954 H 1.585440 -1.848067 4.469954 C 1.467862 -2.351023 2.446657 H 0.361133 -2.117524 2.304293 H 1.940258 -2.117616 1.472149 H 1.670857 -3.399250 2.663071 Methylamine-30water-NPT-pos-1_08688 FINAL SINGLE POINT ENERGY -95.740207755770 Magnitude (Debye) : 1.24774 N 1.985169 -1.511469 3.567363 H 1.746820 -0.529162 3.542799 H 1.606741 -1.849063 4.450072 C 1.475003 -2.349818 2.439777 H 0.345210 -2.125337 2.298233 H 1.943390 -2.092401 1.473839 H 1.658585 -3.394105 2.648268 Methylamine-30water-NPT-pos-1_08689 FINAL SINGLE POINT ENERGY -95.740178572864 Magnitude (Debye) : 1.19641 N 1.977734 -1.518710 3.564607 H 1.751022 -0.523060 3.533167 H 1.627220 -1.852197 4.427724 C 1.480890 -2.347243 2.432861 H 0.343903 -2.139388 2.294427 H 1.946833 -2.066318 1.483952 H 1.645582 -3.390451 2.635322 Methylamine-30water-NPT-pos-1_08690 FINAL SINGLE POINT ENERGY -95.740456107714 Magnitude (Debye) : 1.17080 N 1.970835 -1.525889 3.560879 H 1.754306 -0.521664 3.518804 H 1.642190 -1.861131 4.413449 C 1.485231 -2.343322 2.426054 H 0.357851 -2.158641 2.292624 H 1.951548 -2.039772 1.499651 H 1.633428 -3.389916 2.624225 Methylamine-30water-NPT-pos-1_08691 FINAL SINGLE POINT ENERGY -95.741878242850 Magnitude (Debye) : 1.16966 N 1.964812 -1.532579 3.555804 H 1.757038 -0.527624 3.500783 H 1.648713 -1.877995 4.414318 C 1.487989 -2.338336 2.419606 H 0.384275 -2.181248 2.292212 H 1.959018 -2.012831 1.516902 H 1.623595 -3.392578 2.614578 Methylamine-30water-NPT-pos-1_08692 FINAL SINGLE POINT ENERGY -95.742682445502 Magnitude (Debye) : 1.18348 N 1.959765 -1.538756 3.549672 H 1.758934 -0.541017 3.480374 H 1.647397 -1.901161 4.428190 C 1.489439 -2.332778 2.413786 H 0.416782 -2.204748 2.292179 H 1.970679 -1.985488 1.531698 H 1.617445 -3.397011 2.605629 Methylamine-30water-NPT-pos-1_08693 FINAL SINGLE POINT ENERGY -95.740877629329 Magnitude (Debye) : 1.19861 N 1.955614 -1.544760 3.543299 H 1.759120 -0.559243 3.458838 H 1.641293 -1.925967 4.445676 C 1.490208 -2.327207 2.408748 H 0.445662 -2.226408 2.291113 H 1.987118 -1.958121 1.541545 H 1.616211 -3.401011 2.596456 Methylamine-30water-NPT-pos-1_08694 FINAL SINGLE POINT ENERGY -95.738031896504 Magnitude (Debye) : 1.20387 N 1.952250 -1.551055 3.537539 H 1.756402 -0.577785 3.437240 H 1.633466 -1.947497 4.456909 C 1.491148 -2.322081 2.404440 H 0.460311 -2.243829 2.287456 H 2.007456 -1.931852 1.546301 H 1.620883 -3.402492 2.586190 Methylamine-30water-NPT-pos-1_08695 FINAL SINGLE POINT ENERGY -95.737228998402 Magnitude (Debye) : 1.19480 N 1.949593 -1.557992 3.532987 H 1.749688 -0.592050 3.416458 H 1.625780 -1.962393 4.455630 C 1.492896 -2.317661 2.400601 H 0.454663 -2.255618 2.280111 H 2.029414 -1.908442 1.547750 H 1.632012 -3.400123 2.574183 Methylamine-30water-NPT-pos-1_08696 FINAL SINGLE POINT ENERGY -95.738676885390 Magnitude (Debye) : 1.17390 N 1.947581 -1.565636 3.529901 H 1.738516 -0.599766 3.397399 H 1.618710 -1.969330 4.440093 C 1.495472 -2.314012 2.396847 H 0.431576 -2.261550 2.269021 H 2.050031 -1.889738 1.548328 H 1.649562 -3.393605 2.560081 Methylamine-30water-NPT-pos-1_08697 FINAL SINGLE POINT ENERGY -95.740006962122 Magnitude (Debye) : 1.14964 N 1.946150 -1.573680 3.528178 H 1.723368 -0.602260 3.381223 H 1.611374 -1.969048 4.413005 C 1.498378 -2.311083 2.392781 H 0.400705 -2.262192 2.255078 H 2.066560 -1.877082 1.549951 H 1.672909 -3.383698 2.543825 Methylamine-30water-NPT-pos-1_08698 FINAL SINGLE POINT ENERGY -95.739532439824 Magnitude (Debye) : 1.13467 N 1.945257 -1.581537 3.527361 H 1.705534 -0.603426 3.369257 H 1.601455 -1.964336 4.381367 C 1.501010 -2.308768 2.388108 H 0.372707 -2.258516 2.239547 H 2.077134 -1.870924 1.553369 H 1.700978 -3.372042 2.525613 Methylamine-30water-NPT-pos-1_08699 FINAL SINGLE POINT ENERGY -95.738104707540 Magnitude (Debye) : 1.14176 N 1.944915 -1.588535 3.526735 H 1.686628 -0.607383 3.362632 H 1.585417 -1.959554 4.355218 C 1.502914 -2.306965 2.382678 H 0.355561 -2.251698 2.223616 H 2.081104 -1.870668 1.557970 H 1.732413 -3.360715 2.505820 Methylamine-30water-NPT-pos-1_08700 FINAL SINGLE POINT ENERGY -95.738263019312 Magnitude (Debye) : 1.17855 N 1.945138 -1.594183 3.525675 H 1.668046 -0.616557 3.361917 H 1.560001 -1.958675 4.343185 C 1.503836 -2.305626 2.376500 H 0.353683 -2.243008 2.208233 H 2.079109 -1.874707 1.561890 H 1.765677 -3.351580 2.484909 Methylamine-30water-NPT-pos-1_08701 FINAL SINGLE POINT ENERGY -95.740389372145 Magnitude (Debye) : 1.24391 N 1.945786 -1.598416 3.524121 H 1.650572 -0.630845 3.366964 H 1.525077 -1.962481 4.346187 C 1.503724 -2.304811 2.369704 H 0.368069 -2.233695 2.194069 H 2.072876 -1.880679 1.562443 H 1.799066 -3.345630 2.463346 Methylamine-30water-NPT-pos-1_08702 FINAL SINGLE POINT ENERGY -95.742073346805 Magnitude (Debye) : 1.32824 N 1.946511 -1.601593 3.522616 H 1.634214 -0.647700 3.376933 H 1.484708 -1.968290 4.356781 C 1.502763 -2.304664 2.362478 H 0.396360 -2.224866 2.181463 H 2.064678 -1.885985 1.556940 H 1.830713 -3.342677 2.441551 Methylamine-30water-NPT-pos-1_08703 FINAL SINGLE POINT ENERGY -95.741758133393 Magnitude (Debye) : 1.41690 N 1.946900 -1.604246 3.521871 H 1.618371 -0.663035 3.390494 H 1.444866 -1.972625 4.365170 C 1.501459 -2.305345 2.354979 H 0.432595 -2.217334 2.170297 H 2.056500 -1.888518 1.543830 H 1.858693 -3.341570 2.419901 Methylamine-30water-NPT-pos-1_08704 FINAL SINGLE POINT ENERGY -95.740047330961 Magnitude (Debye) : 1.49538 N 1.946632 -1.606812 3.522389 H 1.602371 -0.672923 3.406179 H 1.410760 -1.973368 4.364271 C 1.500697 -2.306946 2.347278 H 0.467233 -2.211465 2.159878 H 2.049304 -1.887272 1.523634 H 1.881270 -3.340797 2.398759 Methylamine-30water-NPT-pos-1_08705 FINAL SINGLE POINT ENERGY -95.738987182678 Magnitude (Debye) : 1.55391 N 1.945501 -1.609487 3.524359 H 1.586210 -0.675521 3.422704 H 1.385585 -1.970286 4.351196 C 1.501575 -2.309437 2.339359 H 0.489066 -2.207184 2.149091 H 2.042876 -1.882460 1.498990 H 1.897185 -3.339171 2.378499 Methylamine-30water-NPT-pos-1_08706 FINAL SINGLE POINT ENERGY -95.740083475429 Magnitude (Debye) : 1.58840 N 1.943400 -1.612180 3.527655 H 1.571007 -0.671974 3.439081 H 1.370145 -1.964810 4.327081 C 1.504916 -2.312629 2.331123 H 0.490478 -2.204381 2.137240 H 2.036272 -1.875106 1.473731 H 1.905879 -3.336330 2.359504 Methylamine-30water-NPT-pos-1_08707 FINAL SINGLE POINT ENERGY -95.741849588695 Magnitude (Debye) : 1.59844 N 1.940338 -1.614595 3.531867 H 1.558736 -0.665565 3.454506 H 1.362615 -1.959746 4.296690 C 1.510742 -2.316152 2.322386 H 0.472789 -2.203540 2.125048 H 2.028476 -1.866468 1.451646 H 1.907583 -3.332990 2.342150 Methylamine-30water-NPT-pos-1_08708 FINAL SINGLE POINT ENERGY -95.741862139262 Magnitude (Debye) : 1.58723 N 1.936488 -1.616363 3.536348 H 1.551451 -0.659942 3.468251 H 1.358555 -1.958952 4.267730 C 1.518317 -2.319505 2.312961 H 0.445152 -2.205736 2.114477 H 2.018903 -1.857591 1.435519 H 1.903253 -3.330828 2.326769 Methylamine-30water-NPT-pos-1_08709 FINAL SINGLE POINT ENERGY -95.740711290726 Magnitude (Debye) : 1.56309 N 1.932170 -1.617202 3.540381 H 1.550522 -0.657639 3.479673 H 1.352169 -1.966432 4.248646 C 1.526635 -2.322189 2.302786 H 0.418534 -2.211994 2.107526 H 2.007693 -1.849031 1.426583 H 1.894340 -3.331931 2.313611 Methylamine-30water-NPT-pos-1_08710 FINAL SINGLE POINT ENERGY -95.740583327595 Magnitude (Debye) : 1.53784 N 1.927648 -1.617101 3.543493 H 1.556172 -0.659358 3.488317 H 1.339760 -1.984288 4.244153 C 1.534798 -2.323850 2.292004 H 0.401386 -2.222797 2.105408 H 1.995796 -1.840721 1.424321 H 1.882400 -3.337860 2.302810 Methylamine-30water-NPT-pos-1_08711 FINAL SINGLE POINT ENERGY -95.741356947328 Magnitude (Debye) : 1.52246 N 1.922919 -1.616447 3.545699 H 1.567348 -0.663813 3.493977 H 1.322834 -2.010803 4.251826 C 1.542142 -2.324377 2.280956 H 0.398443 -2.237978 2.108381 H 1.984864 -1.831963 1.426582 H 1.868734 -3.348675 2.294353 Methylamine-30water-NPT-pos-1_08712 FINAL SINGLE POINT ENERGY -95.741531588618 Magnitude (Debye) : 1.52247 N 1.917778 -1.615936 3.547340 H 1.581962 -0.668100 3.496684 H 1.306759 -2.041083 4.264212 C 1.548265 -2.323903 2.270116 H 0.410840 -2.256797 2.115884 H 1.976939 -1.821620 1.430125 H 1.854314 -3.362563 2.288059 Methylamine-30water-NPT-pos-1_08713 FINAL SINGLE POINT ENERGY -95.740925771504 Magnitude (Debye) : 1.53517 N 1.912049 -1.616315 3.548775 H 1.597533 -0.668807 3.496670 H 1.296897 -2.069544 4.273660 C 1.553044 -2.322733 2.259985 H 0.436281 -2.278062 2.126698 H 1.973889 -1.808633 1.431717 H 1.840015 -3.376376 2.283594 Methylamine-30water-NPT-pos-1_08714 FINAL SINGLE POINT ENERGY -95.740089335853 Magnitude (Debye) : 1.55036 N 1.905686 -1.618116 3.550197 H 1.612076 -0.663866 3.494374 H 1.296295 -2.091819 4.275188 C 1.556697 -2.321190 2.250975 H 0.469022 -2.300265 2.139095 H 1.976731 -1.792760 1.429516 H 1.826944 -3.386776 2.280517 Methylamine-30water-NPT-pos-1_08715 FINAL SINGLE POINT ENERGY -95.739058741970 Magnitude (Debye) : 1.55503 N 1.898774 -1.621492 3.551600 H 1.624726 -0.654126 3.490450 H 1.305150 -2.105581 4.267229 C 1.559788 -2.319475 2.243319 H 0.500166 -2.321807 2.151044 H 1.985178 -1.775090 1.423934 H 1.816588 -3.391302 2.278357 Methylamine-30water-NPT-pos-1_08716 FINAL SINGLE POINT ENERGY -95.737807776016 Magnitude (Debye) : 1.53911 N 1.891529 -1.626201 3.552773 H 1.635656 -0.643231 3.485733 H 1.320870 -2.110897 4.251692 C 1.563080 -2.317599 2.237067 H 0.519627 -2.341279 2.160554 H 1.997733 -1.757833 1.417289 H 1.810702 -3.389001 2.276688 Methylamine-30water-NPT-pos-1_08717 FINAL SINGLE POINT ENERGY -95.736678023853 Magnitude (Debye) : 1.49879 N 1.884330 -1.631718 3.553296 H 1.645498 -0.635824 3.481108 H 1.338225 -2.110470 4.233917 C 1.567126 -2.315416 2.232146 H 0.520682 -2.357630 2.166122 H 2.012262 -1.743488 1.412554 H 1.811008 -3.380539 2.275177 Methylamine-30water-NPT-pos-1_08718 FINAL SINGLE POINT ENERGY -95.736043753663 Magnitude (Debye) : 1.43689 N 1.877698 -1.637424 3.552606 H 1.654796 -0.635471 3.477322 H 1.350201 -2.109181 4.221762 C 1.571878 -2.312722 2.228440 H 0.504330 -2.370059 2.166969 H 2.026667 -1.733945 1.412085 H 1.818843 -3.367911 2.273593 Methylamine-30water-NPT-pos-1_08719 FINAL SINGLE POINT ENERGY -95.736554941204 Magnitude (Debye) : 1.36284 N 1.872110 -1.642874 3.550257 H 1.663700 -0.643300 3.474853 H 1.350801 -2.111660 4.222082 C 1.576729 -2.309360 2.225867 H 0.478483 -2.377887 2.162910 H 2.039411 -1.729919 1.416881 H 1.834886 -3.353805 2.271783 Methylamine-30water-NPT-pos-1_08720 FINAL SINGLE POINT ENERGY -95.737893732213 Magnitude (Debye) : 1.29149 N 1.867730 -1.648097 3.546276 H 1.671842 -0.657476 3.473853 H 1.338975 -2.118535 4.235496 C 1.580896 -2.305291 2.224412 H 0.453091 -2.380721 2.154130 H 2.049830 -1.730769 1.426350 H 1.859001 -3.340711 2.269629 Methylamine-30water-NPT-pos-1_08721 FINAL SINGLE POINT ENERGY -95.738569269435 Magnitude (Debye) : 1.23851 N 1.864350 -1.653597 3.541223 H 1.678407 -0.673566 3.474167 H 1.319145 -2.125861 4.255438 C 1.583734 -2.300640 2.224114 H 0.436283 -2.378636 2.141042 H 2.058192 -1.734642 1.438475 H 1.890168 -3.329994 2.266997 Methylamine-30water-NPT-pos-1_08722 FINAL SINGLE POINT ENERGY -95.738705325058 Magnitude (Debye) : 1.21451 N 1.861632 -1.659998 3.535846 H 1.682454 -0.686101 3.475456 H 1.297562 -2.128580 4.272972 C 1.584865 -2.295702 2.225021 H 0.433007 -2.372198 2.124227 H 2.065506 -1.738920 1.450371 H 1.926506 -3.321383 2.263716 Methylamine-30water-NPT-pos-1_08723 FINAL SINGLE POINT ENERGY -95.739789164401 Magnitude (Debye) : 1.22168 N 1.859294 -1.667646 3.530776 H 1.683440 -0.691297 3.477390 H 1.279095 -2.123463 4.281263 C 1.584230 -2.290871 2.227122 H 0.444865 -2.362382 2.104364 H 2.073022 -1.740988 1.459276 H 1.965451 -3.313248 2.259613 Methylamine-30water-NPT-pos-1_08724 FINAL SINGLE POINT ENERGY -95.742061330303 Magnitude (Debye) : 1.25389 N 1.857163 -1.676408 3.526426 H 1.681622 -0.689336 3.479745 H 1.266155 -2.109834 4.277119 C 1.582128 -2.286512 2.230267 H 0.470093 -2.350472 2.082105 H 2.081524 -1.739107 1.463727 H 2.004108 -3.303471 2.254545 Methylamine-30water-NPT-pos-1_08725 FINAL SINGLE POINT ENERGY -95.743755376385 Magnitude (Debye) : 1.29926 N 1.855180 -1.685716 3.522973 H 1.678021 -0.684120 3.482324 H 1.258564 -2.089338 4.261125 C 1.579241 -2.282843 2.234130 H 0.503423 -2.337959 2.057861 H 2.090839 -1.732934 1.464259 H 2.039689 -3.290384 2.248423 Methylamine-30water-NPT-pos-1_08726 FINAL SINGLE POINT ENERGY -95.743025651207 Magnitude (Debye) : 1.34479 N 1.853429 -1.694774 3.520372 H 1.674031 -0.680784 3.484814 H 1.253454 -2.065575 4.237544 C 1.576569 -2.279893 2.238270 H 0.536350 -2.326387 2.031548 H 2.099917 -1.723328 1.463088 H 2.069926 -3.273410 2.241202 Methylamine-30water-NPT-pos-1_08727 FINAL SINGLE POINT ENERGY -95.740546146552 Magnitude (Debye) : 1.38076 N 1.852157 -1.702804 3.518385 H 1.671002 -0.683192 3.486739 H 1.245509 -2.043481 4.213670 C 1.575204 -2.277549 2.242233 H 0.559131 -2.317116 2.002577 H 2.107384 -1.711646 1.463036 H 2.093367 -3.253335 2.232856 Methylamine-30water-NPT-pos-1_08728 FINAL SINGLE POINT ENERGY -95.739253474297 Magnitude (Debye) : 1.40231 N 1.851663 -1.709252 3.516756 H 1.669942 -0.692616 3.487546 H 1.228878 -2.027762 4.197147 C 1.575884 -2.275624 2.245598 H 0.565341 -2.311036 1.970630 H 2.112127 -1.699071 1.466435 H 2.109528 -3.232281 2.223356 Methylamine-30water-NPT-pos-1_08729 FINAL SINGLE POINT ENERGY -95.739916378325 Magnitude (Debye) : 1.40881 N 1.852031 -1.713980 3.515513 H 1.671309 -0.707431 3.486733 H 1.201222 -2.020568 4.191194 C 1.578617 -2.273910 2.247935 H 0.555986 -2.308442 1.936959 H 2.113615 -1.686217 1.474487 H 2.118861 -3.213404 2.212639 Methylamine-30water-NPT-pos-1_08730 FINAL SINGLE POINT ENERGY -95.740087838819 Magnitude (Debye) : 1.40405 N 1.852956 -1.717287 3.515082 H 1.674922 -0.723526 3.483973 H 1.166268 -2.020633 4.192361 C 1.582769 -2.272206 2.248809 H 0.538400 -2.309130 1.904653 H 2.112007 -1.673033 1.487052 H 2.122504 -3.200221 2.200606 Methylamine-30water-NPT-pos-1_08731 FINAL SINGLE POINT ENERGY -95.738721425118 Magnitude (Debye) : 1.39636 N 1.853908 -1.719711 3.516031 H 1.680090 -0.735557 3.479190 H 1.131395 -2.024900 4.193885 C 1.587505 -2.270372 2.247881 H 0.521431 -2.312590 1.877441 H 2.108128 -1.658896 1.502750 H 2.121777 -3.195557 2.187176 Methylamine-30water-NPT-pos-1_08732 FINAL SINGLE POINT ENERGY -95.737500532783 Magnitude (Debye) : 1.39610 N 1.854394 -1.721751 3.518761 H 1.686034 -0.739195 3.472580 H 1.103535 -2.030444 4.190107 C 1.592147 -2.268401 2.245004 H 0.511921 -2.318148 1.858425 H 2.103331 -1.642868 1.519319 H 2.117591 -3.200401 2.172395 Methylamine-30water-NPT-pos-1_08733 FINAL SINGLE POINT ENERGY -95.738068217016 Magnitude (Debye) : 1.41107 N 1.854088 -1.723644 3.523382 H 1.692370 -0.733536 3.464625 H 1.086933 -2.035300 4.178337 C 1.596316 -2.266437 2.240229 H 0.513621 -2.325056 1.849485 H 2.099167 -1.624105 1.534220 H 2.110157 -3.213306 2.156532 Methylamine-30water-NPT-pos-1_08734 FINAL SINGLE POINT ENERGY -95.740111483221 Magnitude (Debye) : 1.44310 N 1.852864 -1.725311 3.529709 H 1.699256 -0.721743 3.456116 H 1.082490 -2.038617 4.158968 C 1.599952 -2.264706 2.233751 H 0.527182 -2.332553 1.851155 H 2.096921 -1.602390 1.545409 H 2.099234 -3.230805 2.140082 Methylamine-30water-NPT-pos-1_08735 FINAL SINGLE POINT ENERGY -95.741808018737 Magnitude (Debye) : 1.48720 N 1.850828 -1.726464 3.537286 H 1.707077 -0.709270 3.448101 H 1.087566 -2.040725 4.135194 C 1.603280 -2.263388 2.225857 H 0.550207 -2.339918 1.862585 H 2.097154 -1.578585 1.551962 H 2.084735 -3.248612 2.123671 Methylamine-30water-NPT-pos-1_08736 FINAL SINGLE POINT ENERGY -95.741490718769 Magnitude (Debye) : 1.53334 N 1.848353 -1.726773 3.545449 H 1.716052 -0.701290 3.441722 H 1.096067 -2.043202 4.112542 C 1.606781 -2.262523 2.216904 H 0.577203 -2.346551 1.881569 H 2.099563 -1.554682 1.554201 H 2.067220 -3.262931 2.107922 Methylamine-30water-NPT-pos-1_08737 FINAL SINGLE POINT ENERGY -95.739618702758 Magnitude (Debye) : 1.57008 N 1.846000 -1.726011 3.553455 H 1.726016 -0.700886 3.437999 H 1.099906 -2.048475 4.097452 C 1.611122 -2.261978 2.207324 H 0.600005 -2.352043 1.904809 H 2.103198 -1.533337 1.553271 H 2.048070 -3.271363 2.093347 Methylamine-30water-NPT-pos-1_08738 FINAL SINGLE POINT ENERGY -95.738585928115 Magnitude (Debye) : 1.58902 N 1.844232 -1.724204 3.560727 H 1.736379 -0.708226 3.437623 H 1.093092 -2.058239 4.094121 C 1.616932 -2.261493 2.197581 H 0.609971 -2.356110 1.928826 H 2.106894 -1.517088 1.550474 H 2.029330 -3.273337 2.080258 Methylamine-30water-NPT-pos-1_08739 FINAL SINGLE POINT ENERGY -95.738974194163 Magnitude (Debye) : 1.58722 N 1.843086 -1.721768 3.567066 H 1.746174 -0.720383 3.440807 H 1.076156 -2.071514 4.101558 C 1.624427 -2.260753 2.188079 H 0.602437 -2.358289 1.951331 H 2.109655 -1.507636 1.546716 H 2.013347 -3.270070 2.068722 Methylamine-30water-NPT-pos-1_08740 FINAL SINGLE POINT ENERGY -95.738717522356 Magnitude (Debye) : 1.56733 N 1.842207 -1.719433 3.572594 H 1.754233 -0.731958 3.447258 H 1.055543 -2.084791 4.114463 C 1.633136 -2.259476 2.179119 H 0.580167 -2.357703 1.971825 H 2.110936 -1.505399 1.542207 H 2.002310 -3.264121 2.058589 Methylamine-30water-NPT-pos-1_08741 FINAL SINGLE POINT ENERGY -95.736923008173 Magnitude (Debye) : 1.53693 N 1.841170 -1.717961 3.577511 H 1.759480 -0.737035 3.456377 H 1.038898 -2.094169 4.126837 C 1.642085 -2.257478 2.170967 H 0.551682 -2.353346 1.990708 H 2.110799 -1.509395 1.536403 H 1.997817 -3.258523 2.049616 Methylamine-30water-NPT-pos-1_08742 FINAL SINGLE POINT ENERGY -95.735061420211 Magnitude (Debye) : 1.50711 N 1.839722 -1.717804 3.581916 H 1.761258 -0.732358 3.467653 H 1.031508 -2.097082 4.134491 C 1.650236 -2.254717 2.163921 H 0.526547 -2.344612 2.008164 H 2.109921 -1.517470 1.528166 H 2.000532 -3.255591 2.041644 Methylamine-30water-NPT-pos-1_08743 FINAL SINGLE POINT ENERGY -95.734480126321 Magnitude (Debye) : 1.48900 N 1.837845 -1.718905 3.585761 H 1.759513 -0.719565 3.480938 H 1.035148 -2.092890 4.135797 C 1.656805 -2.251315 2.158292 H 0.512099 -2.331545 2.023828 H 2.109358 -1.526900 1.516200 H 2.010046 -3.255894 2.034759 Methylamine-30water-NPT-pos-1_08744 FINAL SINGLE POINT ENERGY -95.735065268280 Magnitude (Debye) : 1.48938 N 1.835758 -1.720775 3.588860 H 1.754725 -0.704202 3.496276 H 1.047956 -2.082907 4.131715 C 1.661383 -2.247508 2.154330 H 0.512399 -2.314793 2.036954 H 2.110069 -1.535308 1.499746 H 2.025008 -3.258024 2.029320 Methylamine-30water-NPT-pos-1_08745 FINAL SINGLE POINT ENERGY -95.735947753227 Magnitude (Debye) : 1.50789 N 1.833903 -1.722737 3.590925 H 1.747706 -0.692583 3.513531 H 1.064663 -2.070234 4.125612 C 1.663955 -2.243527 2.152149 H 0.528103 -2.295450 2.046639 H 2.112437 -1.541529 1.479287 H 2.043496 -3.259321 2.025860 Methylamine-30water-NPT-pos-1_08746 FINAL SINGLE POINT ENERGY -95.736661917819 Magnitude (Debye) : 1.53718 N 1.832866 -1.724166 3.591633 H 1.739389 -0.689142 3.532179 H 1.077797 -2.059117 4.122439 C 1.664892 -2.239495 2.151711 H 0.556334 -2.274904 2.051938 H 2.116087 -1.545861 1.456821 H 2.063461 -3.257038 2.024920 Methylamine-30water-NPT-pos-1_08747 FINAL SINGLE POINT ENERGY -95.737350687350 Magnitude (Debye) : 1.56617 N 1.833136 -1.724694 3.590779 H 1.730628 -0.695185 3.551340 H 1.081058 -2.053336 4.126380 C 1.664908 -2.235397 2.152861 H 0.590469 -2.254671 2.051892 H 2.120163 -1.549539 1.435402 H 2.083093 -3.249314 2.026904 Methylamine-30water-NPT-pos-1_08748 FINAL SINGLE POINT ENERGY -95.737729008344 Magnitude (Debye) : 1.58482 N 1.834796 -1.724367 3.588464 H 1.722004 -0.708622 3.569950 H 1.073665 -2.054203 4.137708 C 1.664958 -2.231114 2.155403 H 0.620587 -2.236181 2.045528 H 2.123818 -1.553841 1.418235 H 2.101045 -3.235708 2.031979 Methylamine-30water-NPT-pos-1_08749 FINAL SINGLE POINT ENERGY -95.737711054498 Magnitude (Debye) : 1.58726 N 1.837475 -1.723621 3.585094 H 1.713697 -0.724449 3.587003 H 1.060948 -2.060273 4.152242 C 1.665960 -2.226474 2.159156 H 0.636297 -2.220551 2.031996 H 2.126609 -1.559373 1.407806 H 2.116549 -3.217364 2.040033 Methylamine-30water-NPT-pos-1_08750 FINAL SINGLE POINT ENERGY -95.738205206453 Magnitude (Debye) : 1.57155 N 1.840620 -1.723055 3.581172 H 1.705519 -0.736288 3.601774 H 1.050407 -2.068998 4.164182 C 1.668320 -2.221296 2.163970 H 0.632424 -2.208543 2.011084 H 2.128658 -1.565766 1.405355 H 2.129419 -3.196864 2.050677 Methylamine-30water-NPT-pos-1_08751 FINAL SINGLE POINT ENERGY -95.739315417726 Magnitude (Debye) : 1.53856 N 1.843753 -1.723121 3.577100 H 1.697212 -0.739253 3.613883 H 1.047936 -2.078285 4.168979 C 1.671637 -2.215416 2.169680 H 0.612810 -2.200709 1.983914 H 2.130628 -1.571703 1.410708 H 2.139926 -3.177726 2.063315 Methylamine-30water-NPT-pos-1_08752 FINAL SINGLE POINT ENERGY -95.740279341858 Magnitude (Debye) : 1.49277 N 1.846563 -1.723886 3.573120 H 1.688882 -0.732754 3.623140 H 1.056347 -2.087099 4.164548 C 1.674996 -2.208746 2.176093 H 0.587337 -2.197411 1.952979 H 2.133606 -1.575207 1.422431 H 2.148485 -3.163438 2.077251 Methylamine-30water-NPT-pos-1_08753 FINAL SINGLE POINT ENERGY -95.740689640298 Magnitude (Debye) : 1.44305 N 1.848924 -1.725005 3.569337 H 1.681158 -0.720736 3.629354 H 1.075165 -2.095592 4.151500 C 1.677508 -2.201355 2.182993 H 0.566108 -2.198665 1.921396 H 2.138880 -1.574130 1.438288 H 2.155216 -3.156198 2.091821 Methylamine-30water-NPT-pos-1_08754 FINAL SINGLE POINT ENERGY -95.740659544879 Magnitude (Debye) : 1.40059 N 1.850925 -1.725900 3.565720 H 1.674910 -0.709170 3.632358 H 1.100754 -2.105155 4.133080 C 1.678632 -2.193498 2.190136 H 0.556218 -2.204038 1.892130 H 2.147577 -1.566824 1.455984 H 2.159619 -3.156013 2.106456 Methylamine-30water-NPT-pos-1_08755 FINAL SINGLE POINT ENERGY -95.740662954692 Magnitude (Debye) : 1.37469 N 1.852860 -1.725980 3.562140 H 1.670811 -0.703193 3.632203 H 1.126930 -2.118322 4.114687 C 1.678241 -2.185549 2.197218 H 0.561194 -2.212696 1.867568 H 2.160227 -1.552824 1.473981 H 2.160685 -3.160761 2.120655 Methylamine-30water-NPT-pos-1_08756 FINAL SINGLE POINT ENERGY -95.741483948152 Magnitude (Debye) : 1.36901 N 1.855105 -1.724816 3.558466 H 1.669028 -0.705449 3.629303 H 1.147088 -2.137917 4.102205 C 1.676578 -2.177891 2.203862 H 0.581268 -2.223513 1.849291 H 2.176449 -1.533198 1.491957 H 2.157396 -3.167177 2.133915 Methylamine-30water-NPT-pos-1_08757 FINAL SINGLE POINT ENERGY -95.742942877132 Magnitude (Debye) : 1.37998 N 1.857848 -1.722325 3.554754 H 1.669055 -0.715457 3.624474 H 1.158005 -2.165027 4.098958 C 1.674171 -2.170802 2.209669 H 0.613527 -2.235203 1.837834 H 2.194998 -1.510311 1.510586 H 2.149274 -3.172062 2.145696 Methylamine-30water-NPT-pos-1_08758 FINAL SINGLE POINT ENERGY -95.742948793939 Magnitude (Debye) : 1.39791 N 1.860922 -1.718887 3.551350 H 1.669665 -0.729587 3.618888 H 1.162130 -2.197257 4.103724 C 1.671765 -2.164421 2.214312 H 0.651842 -2.246491 1.832381 H 2.214149 -1.487128 1.530820 H 2.136725 -3.173204 2.155437 Methylamine-30water-NPT-pos-1_08759 FINAL SINGLE POINT ENERGY -95.740231040695 Magnitude (Debye) : 1.41058 N 1.863940 -1.715239 3.548760 H 1.669060 -0.741869 3.613921 H 1.165429 -2.229525 4.112218 C 1.670247 -2.158739 2.217641 H 0.687127 -2.256317 1.830593 H 2.232191 -1.466451 1.553163 H 2.121104 -3.169864 2.162621 Methylamine-30water-NPT-pos-1_08760 FINAL SINGLE POINT ENERGY -95.736903040712 Magnitude (Debye) : 1.40801 N 1.866541 -1.712143 3.547432 H 1.665359 -0.746322 3.610882 H 1.173532 -2.256487 4.120062 C 1.670470 -2.153627 2.219696 H 0.709239 -2.263925 1.829135 H 2.247810 -1.450349 1.577254 H 2.104546 -3.162877 2.166839 Methylamine-30water-NPT-pos-1_08761 FINAL SINGLE POINT ENERGY -95.736042319794 Magnitude (Debye) : 1.38558 N 1.868485 -1.710012 3.547640 H 1.657361 -0.740436 3.610668 H 1.189631 -2.274368 4.124554 C 1.672908 -2.148901 2.220596 H 0.711391 -2.268577 1.825432 H 2.260299 -1.439840 1.601778 H 2.089547 -3.154364 2.167825 Methylamine-30water-NPT-pos-1_08762 FINAL SINGLE POINT ENERGY -95.737488210334 Magnitude (Debye) : 1.34489 N 1.869650 -1.708739 3.549451 H 1.645106 -0.727077 3.613593 H 1.214030 -2.281741 4.125179 C 1.677339 -2.144427 2.220387 H 0.694378 -2.269086 1.819574 H 2.269641 -1.434766 1.624597 H 2.078383 -3.147042 2.165468 Methylamine-30water-NPT-pos-1_08763 FINAL SINGLE POINT ENERGY -95.738686656849 Magnitude (Debye) : 1.29409 N 1.870063 -1.707799 3.552721 H 1.629697 -0.712687 3.619481 H 1.244243 -2.279862 4.123702 C 1.682970 -2.140194 2.219055 H 0.665798 -2.263941 1.814113 H 2.276504 -1.433848 1.643058 H 2.072526 -3.143190 2.159819 Methylamine-30water-NPT-pos-1_08764 FINAL SINGLE POINT ENERGY -95.738425418769 Magnitude (Debye) : 1.24639 N 1.869934 -1.706510 3.557099 H 1.612657 -0.703758 3.627890 H 1.275341 -2.272727 4.124071 C 1.688860 -2.136319 2.216648 H 0.635403 -2.252007 1.812141 H 2.282071 -1.435023 1.654462 H 2.072292 -3.143671 2.151111 Methylamine-30water-NPT-pos-1_08765 FINAL SINGLE POINT ENERGY -95.737990191230 Magnitude (Debye) : 1.21536 N 1.869626 -1.704252 3.562094 H 1.595311 -0.704332 3.638290 H 1.301168 -2.266198 4.131489 C 1.694264 -2.132997 2.213326 H 0.611445 -2.232998 1.815856 H 2.287587 -1.436131 1.656726 H 2.076874 -3.147534 2.139769 Methylamine-30water-NPT-pos-1_08766 FINAL SINGLE POINT ENERGY -95.739332399303 Magnitude (Debye) : 1.20993 N 1.869470 -1.700721 3.567263 H 1.578368 -0.715007 3.650169 H 1.317177 -2.265276 4.149735 C 1.698746 -2.130398 2.209305 H 0.599396 -2.207472 1.826182 H 2.293706 -1.435789 1.649086 H 2.084702 -3.152446 2.126387 Methylamine-30water-NPT-pos-1_08767 FINAL SINGLE POINT ENERGY -95.742087678294 Magnitude (Debye) : 1.23198 N 1.869571 -1.696148 3.572445 H 1.561628 -0.732828 3.663142 H 1.323378 -2.270801 4.177893 C 1.702188 -2.128555 2.204781 H 0.601792 -2.176630 1.842873 H 2.300034 -1.433985 1.632496 H 2.093942 -3.155659 2.111656 Methylamine-30water-NPT-pos-1_08768 FINAL SINGLE POINT ENERGY -95.744038969840 Magnitude (Debye) : 1.27623 N 1.869825 -1.691259 3.577791 H 1.543900 -0.751956 3.677018 H 1.323985 -2.279321 4.210231 C 1.704752 -2.127330 2.199917 H 0.618161 -2.142096 1.864642 H 2.305266 -1.431947 1.609447 H 2.102911 -3.154956 2.096286 Methylamine-30water-NPT-pos-1_08769 FINAL SINGLE POINT ENERGY -95.744138258804 Magnitude (Debye) : 1.33179 N 1.870113 -1.686910 3.583548 H 1.523421 -0.765700 3.691731 H 1.324229 -2.286186 4.239541 C 1.706845 -2.126435 2.194876 H 0.644758 -2.105700 1.889228 H 2.307829 -1.431410 1.583262 H 2.110335 -3.149277 2.080935 Methylamine-30water-NPT-pos-1_08770 FINAL SINGLE POINT ENERGY -95.742926016665 Magnitude (Debye) : 1.38583 N 1.870382 -1.683664 3.589872 H 1.498979 -0.769932 3.707004 H 1.327926 -2.288169 4.260184 C 1.709065 -2.125507 2.189876 H 0.674396 -2.069177 1.913535 H 2.306592 -1.433793 1.557271 H 2.115475 -3.139001 2.066164 Methylamine-30water-NPT-pos-1_08771 FINAL SINGLE POINT ENERGY -95.741272349847 Magnitude (Debye) : 1.42829 N 1.870600 -1.681542 3.596780 H 1.471137 -0.765665 3.721998 H 1.336728 -2.284362 4.269326 C 1.712097 -2.124182 2.185199 H 0.697492 -2.033831 1.934132 H 2.301319 -1.439651 1.534169 H 2.118138 -3.125908 2.052391 Methylamine-30water-NPT-pos-1_08772 FINAL SINGLE POINT ENERGY -95.739964987165 Magnitude (Debye) : 1.45446 N 1.870750 -1.680098 3.604135 H 1.442287 -0.758112 3.735354 H 1.350124 -2.276242 4.267175 C 1.716420 -2.122149 2.181139 H 0.705689 -2.000494 1.948345 H 2.292774 -1.448456 1.515629 H 2.118557 -3.112863 2.039894 Methylamine-30water-NPT-pos-1_08773 FINAL SINGLE POINT ENERGY -95.738921445925 Magnitude (Debye) : 1.46441 N 1.870888 -1.678666 3.611619 H 1.415534 -0.753360 3.745676 H 1.365577 -2.267580 4.256935 C 1.721942 -2.119153 2.177930 H 0.696858 -1.970105 1.955370 H 2.282583 -1.458651 1.502145 H 2.117128 -3.103103 2.028841 Methylamine-30water-NPT-pos-1_08774 FINAL SINGLE POINT ENERGY -95.737452424654 Magnitude (Debye) : 1.46203 N 1.871194 -1.676586 3.618749 H 1.393484 -0.755721 3.752012 H 1.379002 -2.263934 4.244162 C 1.727956 -2.115010 2.175723 H 0.676370 -1.944282 1.956281 H 2.272920 -1.467921 1.493103 H 2.114041 -3.099167 2.019407 Methylamine-30water-NPT-pos-1_08775 FINAL SINGLE POINT ENERGY -95.736207251965 Magnitude (Debye) : 1.45499 N 1.871911 -1.673415 3.625010 H 1.377491 -0.766627 3.754106 H 1.386314 -2.270794 4.234580 C 1.733528 -2.109680 2.174624 H 0.653175 -1.924990 1.952991 H 2.266062 -1.473726 1.487152 H 2.109004 -3.101790 2.011908 Methylamine-30water-NPT-pos-1_08776 FINAL SINGLE POINT ENERGY -95.736159359716 Magnitude (Debye) : 1.45349 N 1.873183 -1.669157 3.630096 H 1.367252 -0.784453 3.752450 H 1.386033 -2.290284 4.230540 C 1.737898 -2.103298 2.174684 H 0.635393 -1.913746 1.947340 H 2.263829 -1.474048 1.482901 H 2.101262 -3.109443 2.006843 Methylamine-30water-NPT-pos-1_08777 FINAL SINGLE POINT ENERGY -95.736696465118 Magnitude (Debye) : 1.46680 N 1.874977 -1.664384 3.634032 H 1.360697 -0.804797 3.748226 H 1.380565 -2.319216 4.229442 C 1.740647 -2.096110 2.175862 H 0.628348 -1.911148 1.940751 H 2.267053 -1.468130 1.479728 H 2.089981 -3.118904 2.004794 Methylamine-30water-NPT-pos-1_08778 FINAL SINGLE POINT ENERGY -95.737144045124 Magnitude (Debye) : 1.49890 N 1.877172 -1.660020 3.637023 H 1.354423 -0.821577 3.743059 H 1.374444 -2.350979 4.226198 C 1.741707 -2.088361 2.178000 H 0.634238 -1.916787 1.934176 H 2.275349 -1.456787 1.478226 H 2.074737 -3.126457 2.006233 Methylamine-30water-NPT-pos-1_08779 FINAL SINGLE POINT ENERGY -95.738073691193 Magnitude (Debye) : 1.54619 N 1.879648 -1.656919 3.639255 H 1.345150 -0.829557 3.738556 H 1.371748 -2.378935 4.216567 C 1.741303 -2.080225 2.180876 H 0.652177 -1.929335 1.928055 H 2.287352 -1.442080 1.479948 H 2.055857 -3.129075 2.011361 Methylamine-30water-NPT-pos-1_08780 FINAL SINGLE POINT ENERGY -95.739672261215 Magnitude (Debye) : 1.59889 N 1.882224 -1.655494 3.640825 H 1.331797 -0.827457 3.735802 H 1.374804 -2.398508 4.198691 C 1.739906 -2.071794 2.184284 H 0.678154 -1.946673 1.922205 H 2.301261 -1.426564 1.486669 H 2.034535 -3.125214 2.020050 Methylamine-30water-NPT-pos-1_08781 FINAL SINGLE POINT ENERGY -95.740834432419 Magnitude (Debye) : 1.64479 N 1.884627 -1.655604 3.641742 H 1.316353 -0.818843 3.735201 H 1.383941 -2.407915 4.173224 C 1.738178 -2.063098 2.188116 H 0.705198 -1.966115 1.915716 H 2.315392 -1.412538 1.499630 H 2.012755 -3.115178 2.031851 Methylamine-30water-NPT-pos-1_08782 FINAL SINGLE POINT ENERGY -95.740769895466 Magnitude (Debye) : 1.67305 N 1.886586 -1.656707 3.641924 H 1.302569 -0.809760 3.736729 H 1.397561 -2.408441 4.143104 C 1.736842 -2.054114 2.192388 H 0.724708 -1.984823 1.907102 H 2.328556 -1.401536 1.519063 H 1.993053 -3.101085 2.046066 Methylamine-30water-NPT-pos-1_08783 FINAL SINGLE POINT ENERGY -95.740082826234 Magnitude (Debye) : 1.67656 N 1.887975 -1.658077 3.641205 H 1.293955 -0.805608 3.740251 H 1.412304 -2.404497 4.113182 C 1.736422 -2.044782 2.197187 H 0.729864 -2.000380 1.895063 H 2.340261 -1.394061 1.544011 H 1.978083 -3.086309 2.061854 Methylamine-30water-NPT-pos-1_08784 FINAL SINGLE POINT ENERGY -95.739758894871 Magnitude (Debye) : 1.65321 N 1.888850 -1.658999 3.639379 H 1.292522 -0.809337 3.745713 H 1.423773 -2.402680 4.089253 C 1.736934 -2.035075 2.202548 H 0.719627 -2.011133 1.879663 H 2.350758 -1.389516 1.572375 H 1.970045 -3.074320 2.078368 Methylamine-30water-NPT-pos-1_08785 FINAL SINGLE POINT ENERGY -95.740128910474 Magnitude (Debye) : 1.60731 N 1.889349 -1.659033 3.636326 H 1.298293 -0.820825 3.753241 H 1.428465 -2.408694 4.075918 C 1.737874 -2.025097 2.208384 H 0.699312 -2.016106 1.862726 H 2.360957 -1.386363 1.601209 H 1.970140 -3.067211 2.094869 Methylamine-30water-NPT-pos-1_08786 FINAL SINGLE POINT ENERGY -95.740361261931 Magnitude (Debye) : 1.54976 N 1.889542 -1.658302 3.632170 H 1.309212 -0.836875 3.763231 H 1.426131 -2.423255 4.074208 C 1.738546 -2.015142 2.214508 H 0.677132 -2.014807 1.846980 H 2.372087 -1.382612 1.627303 H 1.978335 -3.064706 2.110756 Methylamine-30water-NPT-pos-1_08787 FINAL SINGLE POINT ENERGY -95.739509263463 Magnitude (Debye) : 1.49439 N 1.889395 -1.657503 3.627280 H 1.321538 -0.851859 3.776391 H 1.419956 -2.441396 4.081392 C 1.738401 -2.005616 2.220666 H 0.660522 -2.007176 1.834935 H 2.385047 -1.376621 1.648030 H 1.993503 -3.064368 2.125493 Methylamine-30water-NPT-pos-1_08788 FINAL SINGLE POINT ENERGY -95.738354758718 Magnitude (Debye) : 1.45236 N 1.888847 -1.657509 3.622132 H 1.331220 -0.859666 3.793552 H 1.414272 -2.456066 4.093136 C 1.737211 -1.996872 2.226544 H 0.654421 -1.993575 1.828280 H 2.399673 -1.367883 1.662120 H 2.013815 -3.062779 2.138520 Methylamine-30water-NPT-pos-1_08789 FINAL SINGLE POINT ENERGY -95.738451361964 Magnitude (Debye) : 1.42830 N 1.887811 -1.658883 3.617215 H 1.336214 -0.856981 3.815036 H 1.412436 -2.461781 4.105601 C 1.735088 -1.989095 2.231784 H 0.660905 -1.974736 1.827704 H 2.414476 -1.357252 1.669890 H 2.037177 -3.056890 2.149214 Methylamine-30water-NPT-pos-1_08790 FINAL SINGLE POINT ENERGY -95.739746232428 Magnitude (Debye) : 1.41906 N 1.886120 -1.661607 3.613010 H 1.337956 -0.845515 3.839885 H 1.416031 -2.456144 4.116381 C 1.732427 -1.982279 2.236042 H 0.679151 -1.951668 1.832815 H 2.427111 -1.346439 1.672809 H 2.061570 -3.044922 2.156926 Methylamine-30water-NPT-pos-1_08791 FINAL SINGLE POINT ENERGY -95.740788586741 Magnitude (Debye) : 1.41499 N 1.883609 -1.665170 3.609963 H 1.340287 -0.830706 3.865815 H 1.424827 -2.440059 4.124793 C 1.729824 -1.976278 2.239078 H 0.705336 -1.925525 1.842048 H 2.435261 -1.337175 1.672761 H 2.085292 -3.026754 2.161034 Methylamine-30water-NPT-pos-1_08792 FINAL SINGLE POINT ENERGY -95.740411723683 Magnitude (Debye) : 1.40401 N 1.880265 -1.668810 3.608408 H 1.347086 -0.818412 3.889994 H 1.436912 -2.417558 4.132005 C 1.728001 -1.970875 2.240827 H 0.732742 -1.897426 1.852653 H 2.437412 -1.330522 1.671424 H 2.107095 -3.003917 2.160990 Methylamine-30water-NPT-pos-1_08793 FINAL SINGLE POINT ENERGY -95.739069768282 Magnitude (Debye) : 1.37680 N 1.876295 -1.671739 3.608480 H 1.360698 -0.812504 3.909944 H 1.449041 -2.395165 4.140921 C 1.727667 -1.965842 2.241403 H 0.752946 -1.868278 1.861147 H 2.433271 -1.326510 1.669897 H 2.126232 -2.979294 2.156353 Methylamine-30water-NPT-pos-1_08794 FINAL SINGLE POINT ENERGY -95.738672430878 Magnitude (Debye) : 1.32963 N 1.872061 -1.673349 3.610106 H 1.381442 -0.813915 3.924130 H 1.457679 -2.379952 4.155093 C 1.729252 -1.960970 2.241014 H 0.759059 -1.838850 1.864622 H 2.423833 -1.324058 1.668539 H 2.142365 -2.956520 2.146817 Methylamine-30water-NPT-pos-1_08795 FINAL SINGLE POINT ENERGY -95.739892767734 Magnitude (Debye) : 1.26446 N 1.867916 -1.673472 3.613129 H 1.407650 -0.820439 3.932329 H 1.460892 -2.376070 4.176248 C 1.732614 -1.956074 2.239828 H 0.749726 -1.810245 1.862343 H 2.411152 -1.321148 1.666997 H 2.155324 -2.939076 2.132253 Methylamine-30water-NPT-pos-1_08796 FINAL SINGLE POINT ENERGY -95.740823203171 Magnitude (Debye) : 1.18844 N 1.864088 -1.672551 3.617441 H 1.436023 -0.826977 3.935772 H 1.459614 -2.382246 4.202200 C 1.737049 -1.951009 2.237922 H 0.729880 -1.784256 1.856029 H 2.397833 -1.315276 1.664446 H 2.164776 -2.929199 2.112801 Methylamine-30water-NPT-pos-1_08797 FINAL SINGLE POINT ENERGY -95.740238440168 Magnitude (Debye) : 1.11329 N 1.860695 -1.671455 3.622961 H 1.462559 -0.826812 3.936787 H 1.456703 -2.393104 4.227735 C 1.741662 -1.945714 2.235327 H 0.707409 -1.763018 1.848520 H 2.386278 -1.304211 1.660091 H 2.169991 -2.927027 2.088980 Methylamine-30water-NPT-pos-1_08798 FINAL SINGLE POINT ENERGY -95.739447427451 Magnitude (Debye) : 1.05232 N 1.857784 -1.671013 3.629566 H 1.484265 -0.814770 3.937546 H 1.454956 -2.402607 4.247473 C 1.745733 -1.940208 2.232068 H 0.689495 -1.748322 1.842378 H 2.377908 -1.286866 1.653802 H 2.169928 -2.930520 2.061760 Methylamine-30water-NPT-pos-1_08799 FINAL SINGLE POINT ENERGY -95.739750858058 Magnitude (Debye) : 1.01569 N 1.855316 -1.671566 3.637092 H 1.500732 -0.791006 3.938552 H 1.455895 -2.406480 4.257977 C 1.748871 -1.934532 2.228149 H 0.680933 -1.741185 1.839298 H 2.372751 -1.263841 1.646520 H 2.163633 -2.936242 2.032497 Methylamine-30water-NPT-pos-1_08800 FINAL SINGLE POINT ENERGY -95.740765259503 Magnitude (Debye) : 1.00731 N 1.853207 -1.672856 3.645335 H 1.513895 -0.761509 3.938500 H 1.459450 -2.403174 4.258534 C 1.750978 -1.928700 2.223569 H 0.683811 -1.741733 1.840046 H 2.369681 -1.237269 1.640096 H 2.150711 -2.940537 2.002746 Methylamine-30water-NPT-pos-1_08801 FINAL SINGLE POINT ENERGY -95.741530847999 Magnitude (Debye) : 1.02504 N 1.851445 -1.674257 3.653976 H 1.526273 -0.734567 3.935639 H 1.463988 -2.394131 4.251233 C 1.752184 -1.922689 2.218374 H 0.697525 -1.749227 1.844516 H 2.367110 -1.210066 1.636651 H 2.131627 -2.940543 1.974033 Methylamine-30water-NPT-pos-1_08802 FINAL SINGLE POINT ENERGY -95.741471593582 Magnitude (Debye) : 1.06206 N 1.850166 -1.675059 3.662533 H 1.539577 -0.716943 3.929006 H 1.466507 -2.383575 4.240577 C 1.752777 -1.916461 2.212713 H 0.718680 -1.762097 1.851724 H 2.363679 -1.185046 1.637883 H 2.107795 -2.934822 1.947644 Methylamine-30water-NPT-pos-1_08803 FINAL SINGLE POINT ENERGY -95.740757927124 Magnitude (Debye) : 1.10819 N 1.849618 -1.674695 3.670413 H 1.554254 -0.711935 3.918827 H 1.463340 -2.377147 4.232101 C 1.753176 -1.909984 2.206880 H 0.741097 -1.778063 1.859829 H 2.358662 -1.164236 1.644598 H 2.081480 -2.923620 1.924454 Methylamine-30water-NPT-pos-1_08804 FINAL SINGLE POINT ENERGY -95.740079029449 Magnitude (Debye) : 1.15255 N 1.850033 -1.673009 3.677099 H 1.569487 -0.718704 3.906439 H 1.451823 -2.378693 4.229588 C 1.753840 -1.903228 2.201289 H 0.756726 -1.794451 1.866463 H 2.352119 -1.148483 1.656525 H 2.055569 -2.908806 1.904827 Methylamine-30water-NPT-pos-1_08805 FINAL SINGLE POINT ENERGY -95.739419471103 Magnitude (Debye) : 1.18711 N 1.851490 -1.670487 3.682323 H 1.583338 -0.732171 3.894065 H 1.432063 -2.387110 4.232601 C 1.755067 -1.896165 2.196400 H 0.758498 -1.808786 1.869657 H 2.344868 -1.137295 1.672344 H 2.033153 -2.893409 1.888637 Methylamine-30water-NPT-pos-1_08806 FINAL SINGLE POINT ENERGY -95.738322724920 Magnitude (Debye) : 1.20859 N 1.853906 -1.668149 3.686058 H 1.593146 -0.744013 3.884382 H 1.406885 -2.396882 4.237138 C 1.756715 -1.888792 2.192584 H 0.744287 -1.819337 1.869044 H 2.338311 -1.128918 1.689890 H 2.016954 -2.880641 1.875461 Methylamine-30water-NPT-pos-1_08807 FINAL SINGLE POINT ENERGY -95.737350619765 Magnitude (Debye) : 1.21908 N 1.857102 -1.667047 3.688364 H 1.596547 -0.746176 3.879615 H 1.380048 -2.401658 4.238534 C 1.758161 -1.881193 2.190047 H 0.718385 -1.825198 1.866129 H 2.334090 -1.120793 1.706579 H 2.008763 -2.872607 1.864939 Methylamine-30water-NPT-pos-1_08808 FINAL SINGLE POINT ENERGY -95.737350438241 Magnitude (Debye) : 1.22659 N 1.860839 -1.667675 3.689336 H 1.592946 -0.736281 3.880427 H 1.354582 -2.397123 4.233623 C 1.758604 -1.873570 2.188834 H 0.688791 -1.826030 1.863288 H 2.333488 -1.110492 1.720085 H 2.009150 -2.869341 1.857107 Methylamine-30water-NPT-pos-1_08809 FINAL SINGLE POINT ENERGY -95.738028163456 Magnitude (Debye) : 1.24272 N 1.864843 -1.669769 3.689086 H 1.584107 -0.719562 3.885626 H 1.331995 -2.382019 4.221448 C 1.757436 -1.866162 2.188857 H 0.663438 -1.821867 1.862630 H 2.336735 -1.096906 1.729078 H 2.017555 -2.868823 1.852454 Methylamine-30water-NPT-pos-1_08810 FINAL SINGLE POINT ENERGY -95.738852007776 Magnitude (Debye) : 1.27690 N 1.868894 -1.672597 3.687711 H 1.573178 -0.704780 3.893051 H 1.312024 -2.358150 4.203205 C 1.754429 -1.859130 2.189933 H 0.648082 -1.813056 1.865484 H 2.342647 -1.080910 1.733596 H 2.032631 -2.867918 1.851681 Methylamine-30water-NPT-pos-1_08811 FINAL SINGLE POINT ENERGY -95.739936064561 Magnitude (Debye) : 1.33162 N 1.872913 -1.675359 3.685250 H 1.563320 -0.699188 3.900616 H 1.292682 -2.329866 4.181842 C 1.749734 -1.852503 2.191831 H 0.645666 -1.800203 1.872343 H 2.348971 -1.064971 1.734776 H 2.052623 -2.863573 1.855340 Methylamine-30water-NPT-pos-1_08812 FINAL SINGLE POINT ENERGY -95.741659228765 Magnitude (Debye) : 1.40148 N 1.876953 -1.677428 3.681704 H 1.556899 -0.706168 3.906849 H 1.270871 -2.302787 4.161111 C 1.743786 -1.846196 2.194337 H 0.656159 -1.784097 1.882874 H 2.353217 -1.051993 1.734191 H 2.075667 -2.853701 1.863555 Methylamine-30water-NPT-pos-1_08813 FINAL SINGLE POINT ENERGY -95.743729674792 Magnitude (Debye) : 1.47523 N 1.881089 -1.678533 3.677109 H 1.555106 -0.724781 3.911101 H 1.244104 -2.281569 4.143893 C 1.737224 -1.840065 2.197306 H 0.676384 -1.765604 1.895898 H 2.353459 -1.044190 1.733235 H 2.100003 -2.837633 1.875891 Methylamine-30water-NPT-pos-1_08814 FINAL SINGLE POINT ENERGY -95.744597574708 Magnitude (Debye) : 1.53962 N 1.885261 -1.678881 3.671626 H 1.557760 -0.749990 3.913672 H 1.212692 -2.267789 4.130616 C 1.730826 -1.833962 2.200693 H 0.699966 -1.745525 1.909379 H 2.348834 -1.042400 1.732746 H 2.124143 -2.816234 1.891335 Methylamine-30water-NPT-pos-1_08815 FINAL SINGLE POINT ENERGY -95.743168932826 Magnitude (Debye) : 1.58379 N 1.889242 -1.679105 3.665531 H 1.563366 -0.773569 3.915822 H 1.180287 -2.259897 4.119305 C 1.725413 -1.827776 2.204549 H 0.718209 -1.724503 1.920682 H 2.339728 -1.045825 1.732847 H 2.146957 -2.791745 1.908386 Methylamine-30water-NPT-pos-1_08816 FINAL SINGLE POINT ENERGY -95.740959072392 Magnitude (Debye) : 1.60232 N 1.892724 -1.679959 3.659136 H 1.569854 -0.786703 3.919311 H 1.152065 -2.255029 4.107188 C 1.721615 -1.821452 2.208957 H 0.723089 -1.703123 1.927414 H 2.327699 -1.052121 1.732944 H 2.167678 -2.767364 1.925237 Methylamine-30water-NPT-pos-1_08817 FINAL SINGLE POINT ENERGY -95.740010169446 Magnitude (Debye) : 1.59543 N 1.895394 -1.681885 3.652765 H 1.576131 -0.784516 3.925207 H 1.132455 -2.250745 4.092246 C 1.719543 -1.814980 2.213910 H 0.711734 -1.682343 1.928666 H 2.315092 -1.057872 1.731876 H 2.185735 -2.746526 1.940044 Methylamine-30water-NPT-pos-1_08818 FINAL SINGLE POINT ENERGY -95.739821532967 Magnitude (Debye) : 1.56759 N 1.896956 -1.684739 3.646780 H 1.583182 -0.769216 3.932804 H 1.123805 -2.245815 4.073932 C 1.718723 -1.808360 2.219227 H 0.688308 -1.663785 1.925540 H 2.304300 -1.059543 1.728344 H 2.200483 -2.731954 1.951243 Methylamine-30water-NPT-pos-1_08819 FINAL SINGLE POINT ENERGY -95.738999751876 Magnitude (Debye) : 1.52662 N 1.897240 -1.687919 3.641540 H 1.593320 -0.748250 3.939986 H 1.125881 -2.240442 4.053311 C 1.718442 -1.801600 2.224557 H 0.661063 -1.649394 1.920347 H 2.296844 -1.054779 1.721601 H 2.210949 -2.724788 1.957820 Methylamine-30water-NPT-pos-1_08820 FINAL SINGLE POINT ENERGY -95.737523769875 Magnitude (Debye) : 1.48253 N 1.896323 -1.690681 3.637309 H 1.608537 -0.729824 3.944562 H 1.135810 -2.236292 4.032917 C 1.718159 -1.794720 2.229427 H 0.638095 -1.640756 1.915453 H 2.292743 -1.043402 1.712059 H 2.215816 -2.724263 1.959418 Methylamine-30water-NPT-pos-1_08821 FINAL SINGLE POINT ENERGY -95.736409647681 Magnitude (Debye) : 1.44483 N 1.894553 -1.692377 3.634198 H 1.629579 -0.719835 3.945245 H 1.148618 -2.236185 4.016288 C 1.717651 -1.787742 2.233308 H 0.625061 -1.638704 1.912633 H 2.290637 -1.027398 1.701350 H 2.213698 -2.728100 1.956254 Methylamine-30water-NPT-pos-1_08822 FINAL SINGLE POINT ENERGY -95.736844524590 Magnitude (Debye) : 1.41900 N 1.892425 -1.692599 3.632180 H 1.655821 -0.720748 3.941990 H 1.158946 -2.243026 4.006909 C 1.716942 -1.780703 2.235699 H 0.624635 -1.643243 1.912880 H 2.288572 -1.009919 1.691730 H 2.203595 -2.733377 1.948915 Methylamine-30water-NPT-pos-1_08823 FINAL SINGLE POINT ENERGY -95.738898338059 Magnitude (Debye) : 1.40450 N 1.890346 -1.691342 3.631169 H 1.685486 -0.731250 3.936048 H 1.163852 -2.257858 4.006683 C 1.716191 -1.773671 2.236222 H 0.636515 -1.653624 1.916363 H 2.284857 -0.994054 1.685286 H 2.185295 -2.737410 1.938140 Methylamine-30water-NPT-pos-1_08824 FINAL SINGLE POINT ENERGY -95.740849921838 Magnitude (Debye) : 1.39580 N 1.888477 -1.689110 3.631079 H 1.716002 -0.746211 3.929895 H 1.164610 -2.278423 4.014962 C 1.715622 -1.766752 2.234708 H 0.657407 -1.668441 1.922388 H 2.278609 -0.981941 1.683336 H 2.159596 -2.738390 1.924651 Methylamine-30water-NPT-pos-1_08825 FINAL SINGLE POINT ENERGY -95.741095671360 Magnitude (Debye) : 1.38526 N 1.886782 -1.686814 3.631818 H 1.744592 -0.757651 3.926822 H 1.165464 -2.299892 4.029116 C 1.715512 -1.760090 2.231241 H 0.681091 -1.685778 1.929409 H 2.269958 -0.974323 1.686140 H 2.128350 -2.735736 1.909048 Methylamine-30water-NPT-pos-1_08826 FINAL SINGLE POINT ENERGY -95.740358962536 Magnitude (Debye) : 1.36586 N 1.885162 -1.685369 3.633279 H 1.769123 -0.758180 3.929749 H 1.170783 -2.317071 4.045986 C 1.716150 -1.753850 2.226158 H 0.699286 -1.703462 1.935310 H 2.260021 -0.970433 1.692829 H 2.094297 -2.730169 1.891751 Methylamine-30water-NPT-pos-1_08827 FINAL SINGLE POINT ENERGY -95.740213946125 Magnitude (Debye) : 1.33315 N 1.883556 -1.685205 3.635396 H 1.788752 -0.746112 3.939496 H 1.183057 -2.326231 4.063045 C 1.717667 -1.748197 2.219961 H 0.704337 -1.719409 1.938196 H 2.250675 -0.968149 1.701553 H 2.060679 -2.723440 1.873009 Methylamine-30water-NPT-pos-1_08828 FINAL SINGLE POINT ENERGY -95.740581117370 Magnitude (Debye) : 1.28697 N 1.881997 -1.686082 3.638156 H 1.803676 -0.727092 3.954191 H 1.202219 -2.326018 4.078987 C 1.719808 -1.743291 2.213179 H 0.693191 -1.731880 1.937455 H 2.244076 -0.964554 1.709915 H 2.030658 -2.717688 1.853008 Methylamine-30water-NPT-pos-1_08829 FINAL SINGLE POINT ENERGY -95.740385158820 Magnitude (Debye) : 1.23258 N 1.880659 -1.687346 3.641508 H 1.814424 -0.710054 3.970536 H 1.225697 -2.317743 4.093997 C 1.721888 -1.739287 2.206234 H 0.669270 -1.739478 1.934112 H 2.241893 -0.957019 1.715749 H 2.006723 -2.714512 1.832080 Methylamine-30water-NPT-pos-1_08830 FINAL SINGLE POINT ENERGY -95.739377234639 Magnitude (Debye) : 1.18014 N 1.879845 -1.688278 3.645252 H 1.821471 -0.702377 3.985444 H 1.248946 -2.305147 4.109716 C 1.723090 -1.736287 2.199396 H 0.640148 -1.741128 1.930033 H 2.244507 -0.944547 1.717992 H 1.990314 -2.714212 1.810893 Methylamine-30water-NPT-pos-1_08831 FINAL SINGLE POINT ENERGY -95.738456157802 Magnitude (Debye) : 1.14141 N 1.879892 -1.688334 3.649041 H 1.825225 -0.707547 3.996893 H 1.266801 -2.293209 4.128544 C 1.722794 -1.734284 2.192787 H 0.613769 -1.736203 1.926918 H 2.250681 -0.928522 1.717107 H 1.981814 -2.715645 1.790502 Methylamine-30water-NPT-pos-1_08832 FINAL SINGLE POINT ENERGY -95.738492359106 Magnitude (Debye) : 1.12536 N 1.881003 -1.687351 3.652493 H 1.826049 -0.724578 4.004239 H 1.275819 -2.285728 4.151938 C 1.720706 -1.733144 2.186430 H 0.596147 -1.724640 1.925830 H 2.258036 -0.912173 1.714686 H 1.980775 -2.716763 1.772174 Methylamine-30water-NPT-pos-1_08833 FINAL SINGLE POINT ENERGY -95.739051647911 Magnitude (Debye) : 1.13541 N 1.883114 -1.685708 3.655331 H 1.824238 -0.748060 4.008363 H 1.276263 -2.283142 4.178588 C 1.716809 -1.732651 2.180329 H 0.590649 -1.706937 1.927140 H 2.263996 -0.899193 1.712622 H 1.986209 -2.715442 1.757111 Methylamine-30water-NPT-pos-1_08834 FINAL SINGLE POINT ENERGY -95.739349991792 Magnitude (Debye) : 1.16854 N 1.885933 -1.684251 3.657415 H 1.819935 -0.769096 4.011528 H 1.271634 -2.282816 4.204475 C 1.711296 -1.732565 2.174532 H 0.597871 -1.684050 1.930614 H 2.266623 -0.892441 1.712407 H 1.996839 -2.710201 1.746188 Methylamine-30water-NPT-pos-1_08835 FINAL SINGLE POINT ENERGY -95.739883771056 Magnitude (Debye) : 1.21628 N 1.889117 -1.683899 3.658699 H 1.813161 -0.778580 4.016305 H 1.266302 -2.281311 4.224832 C 1.704532 -1.732673 2.169179 H 0.615534 -1.657242 1.935456 H 2.265096 -0.893190 1.714769 H 2.011281 -2.700613 1.739789 Methylamine-30water-NPT-pos-1_08836 FINAL SINGLE POINT ENERGY -95.740934940441 Magnitude (Debye) : 1.26763 N 1.892398 -1.685118 3.659249 H 1.804098 -0.772726 4.023455 H 1.263481 -2.276294 4.236074 C 1.697038 -1.732817 2.164519 H 0.638389 -1.627855 1.940347 H 2.259894 -0.900854 1.719579 H 2.028160 -2.687410 1.737760 Methylamine-30water-NPT-pos-1_08837 FINAL SINGLE POINT ENERGY -95.741266365779 Magnitude (Debye) : 1.31285 N 1.895611 -1.687663 3.659255 H 1.793444 -0.755820 4.030759 H 1.264383 -2.267279 4.236740 C 1.689456 -1.732931 2.160900 H 0.658724 -1.597057 1.943584 H 2.252757 -0.913065 1.725920 H 2.046171 -2.672324 1.739459 Methylamine-30water-NPT-pos-1_08838 FINAL SINGLE POINT ENERGY -95.740405568530 Magnitude (Debye) : 1.34630 N 1.898704 -1.690823 3.658907 H 1.782352 -0.736681 4.034438 H 1.268075 -2.255712 4.227701 C 1.682399 -1.733048 2.158712 H 0.668531 -1.565744 1.943518 H 2.246344 -0.926141 1.732309 H 2.064077 -2.657697 1.743903 Methylamine-30water-NPT-pos-1_08839 FINAL SINGLE POINT ENERGY -95.739522585741 Magnitude (Debye) : 1.36677 N 1.901744 -1.693799 3.658235 H 1.772026 -0.723425 4.031339 H 1.271710 -2.244693 4.211922 C 1.676185 -1.733231 2.158269 H 0.663399 -1.534907 1.939320 H 2.243457 -0.936125 1.737155 H 2.080627 -2.645903 1.749989 Methylamine-30water-NPT-pos-1_08840 FINAL SINGLE POINT ENERGY -95.739541304207 Magnitude (Debye) : 1.37635 N 1.904868 -1.695958 3.657073 H 1.763387 -0.720787 4.020032 H 1.271402 -2.238140 4.193553 C 1.670711 -1.733441 2.159676 H 0.645252 -1.506227 1.931511 H 2.245897 -0.940273 1.739424 H 2.094457 -2.638714 1.756740 Methylamine-30water-NPT-pos-1_08841 FINAL SINGLE POINT ENERGY -95.740316472352 Magnitude (Debye) : 1.37957 N 1.908165 -1.696991 3.655165 H 1.756882 -0.729481 4.000995 H 1.264083 -2.239117 4.176146 C 1.665639 -1.733472 2.162785 H 0.620876 -1.482076 1.921709 H 2.253550 -0.938291 1.739172 H 2.104055 -2.636811 1.763489 Methylamine-30water-NPT-pos-1_08842 FINAL SINGLE POINT ENERGY -95.740841408613 Magnitude (Debye) : 1.38247 N 1.911544 -1.697059 3.652312 H 1.752343 -0.746171 3.976506 H 1.249695 -2.247985 4.160811 C 1.660705 -1.733021 2.167242 H 0.598060 -1.464782 1.911880 H 2.264391 -0.932340 1.737525 H 2.107834 -2.639661 1.769949 Methylamine-30water-NPT-pos-1_08843 FINAL SINGLE POINT ENERGY -95.740273545900 Magnitude (Debye) : 1.39070 N 1.914726 -1.696799 3.648425 H 1.748893 -0.763848 3.950324 H 1.231663 -2.262066 4.146084 C 1.655851 -1.731819 2.172586 H 0.582822 -1.455950 1.903773 H 2.275418 -0.925860 1.736087 H 2.104362 -2.645835 1.776119 Methylamine-30water-NPT-pos-1_08844 FINAL SINGLE POINT ENERGY -95.739503002312 Magnitude (Debye) : 1.40745 N 1.917376 -1.697083 3.643492 H 1.745152 -0.773791 3.926785 H 1.215061 -2.277214 4.129616 C 1.651195 -1.729728 2.178351 H 0.578440 -1.456171 1.898671 H 2.283785 -0.922133 1.736252 H 2.092648 -2.653570 1.782115 Methylamine-30water-NPT-pos-1_08845 FINAL SINGLE POINT ENERGY -95.740254754333 Magnitude (Debye) : 1.43233 N 1.919226 -1.698555 3.637589 H 1.740005 -0.770174 3.909127 H 1.204268 -2.289715 4.109884 C 1.646947 -1.726780 2.184133 H 0.585312 -1.464993 1.897295 H 2.287590 -0.923340 1.738751 H 2.072407 -2.661334 1.788012 Methylamine-30water-NPT-pos-1_08846 FINAL SINGLE POINT ENERGY -95.742170210749 Magnitude (Debye) : 1.46155 N 1.920106 -1.701235 3.630931 H 1.733531 -0.754532 3.898142 H 1.201585 -2.297420 4.086937 C 1.643375 -1.723166 2.189630 H 0.600960 -1.480963 1.899716 H 2.286241 -0.930142 1.743454 H 2.044207 -2.668219 1.793744 Methylamine-30water-NPT-pos-1_08847 FINAL SINGLE POINT ENERGY -95.743089373235 Magnitude (Debye) : 1.48896 N 1.919976 -1.704560 3.623823 H 1.726959 -0.734758 3.892597 H 1.206781 -2.300184 4.062416 C 1.640779 -1.719216 2.194670 H 0.620090 -1.501718 1.905277 H 2.280552 -0.941610 1.749329 H 2.009464 -2.674104 1.799081 Methylamine-30water-NPT-pos-1_08848 FINAL SINGLE POINT ENERGY -95.742006735379 Magnitude (Debye) : 1.50733 N 1.918977 -1.707736 3.616560 H 1.721758 -0.719945 3.890698 H 1.217186 -2.299906 4.039246 C 1.639455 -1.715361 2.199201 H 0.635282 -1.524268 1.912677 H 2.272602 -0.955391 1.754516 H 1.970288 -2.679581 1.803667 Methylamine-30water-NPT-pos-1_08849 FINAL SINGLE POINT ENERGY -95.740220871442 Magnitude (Debye) : 1.50987 N 1.917411 -1.710051 3.609361 H 1.718897 -0.716471 3.891071 H 1.228444 -2.300045 4.021021 C 1.639563 -1.712059 2.203230 H 0.639199 -1.545592 1.920503 H 2.265264 -0.968238 1.756609 H 1.929180 -2.685642 1.807114 Methylamine-30water-NPT-pos-1_08850 FINAL SINGLE POINT ENERGY -95.739673966989 Magnitude (Debye) : 1.49217 N 1.915627 -1.711057 3.602384 H 1.718584 -0.726625 3.893089 H 1.236271 -2.304227 4.010863 C 1.640929 -1.709693 2.206692 H 0.628164 -1.563347 1.928143 H 2.261254 -0.977048 1.753263 H 1.888648 -2.693176 1.809150 Methylamine-30water-NPT-pos-1_08851 FINAL SINGLE POINT ENERGY -95.740325682245 Magnitude (Debye) : 1.45502 N 1.913847 -1.710734 3.595794 H 1.720225 -0.748392 3.896988 H 1.238881 -2.314174 4.009968 C 1.642989 -1.708474 2.209355 H 0.604395 -1.576123 1.936279 H 2.261892 -0.980233 1.743084 H 1.850866 -2.702446 1.809746 Methylamine-30water-NPT-pos-1_08852 FINAL SINGLE POINT ENERGY -95.740196785231 Magnitude (Debye) : 1.40579 N 1.912088 -1.709565 3.589791 H 1.722450 -0.775658 3.903972 H 1.238162 -2.328529 4.016883 C 1.644994 -1.708425 2.210824 H 0.574517 -1.583178 1.946314 H 2.266346 -0.978615 1.726341 H 1.817503 -2.712845 1.809175 Methylamine-30water-NPT-pos-1_08853 FINAL SINGLE POINT ENERGY -95.738462566130 Magnitude (Debye) : 1.35616 N 1.910251 -1.708389 3.584566 H 1.723333 -0.799502 3.916043 H 1.238301 -2.343823 4.028297 C 1.646288 -1.709420 2.210664 H 0.546103 -1.584134 1.959388 H 2.272019 -0.975067 1.704908 H 1.789700 -2.723070 1.807927 Methylamine-30water-NPT-pos-1_08854 FINAL SINGLE POINT ENERGY -95.736870632126 Magnitude (Debye) : 1.31735 N 1.908258 -1.707994 3.580279 H 1.721079 -0.811931 3.934937 H 1.243320 -2.356520 4.040589 C 1.646422 -1.711260 2.208530 H 0.525239 -1.578927 1.975847 H 2.275776 -0.973172 1.681497 H 1.768138 -2.731644 1.806549 Methylamine-30water-NPT-pos-1_08855 FINAL SINGLE POINT ENERGY -95.736992469337 Magnitude (Debye) : 1.29607 N 1.906093 -1.708662 3.577133 H 1.715016 -0.810980 3.960187 H 1.255473 -2.364490 4.051026 C 1.645139 -1.713732 2.204267 H 0.515663 -1.567836 1.995217 H 2.275114 -0.975916 1.658749 H 1.753086 -2.737468 1.805463 Methylamine-30water-NPT-pos-1_08856 FINAL SINGLE POINT ENERGY -95.738306040547 Magnitude (Debye) : 1.29305 N 1.903810 -1.710041 3.575405 H 1.705905 -0.801881 3.988261 H 1.274742 -2.367604 4.058327 C 1.642333 -1.716639 2.197946 H 0.518636 -1.551462 2.016360 H 2.268811 -0.984927 1.638603 H 1.744419 -2.740215 1.804848 Methylamine-30water-NPT-pos-1_08857 FINAL SINGLE POINT ENERGY -95.739597861100 Magnitude (Debye) : 1.30425 N 1.901563 -1.711435 3.575320 H 1.695188 -0.792805 4.014084 H 1.298989 -2.367806 4.062813 C 1.638039 -1.719828 2.189862 H 0.532916 -1.530619 2.037655 H 2.257153 -1.000198 1.621965 H 1.741635 -2.740456 1.804596 Methylamine-30water-NPT-pos-1_08858 FINAL SINGLE POINT ENERGY -95.740221921182 Magnitude (Debye) : 1.32271 N 1.899610 -1.712143 3.576909 H 1.684143 -0.790356 4.033203 H 1.324579 -2.368750 4.066189 C 1.632429 -1.723216 2.180508 H 0.554703 -1.506152 2.057185 H 2.241922 -1.020096 1.608576 H 1.743860 -2.739517 1.804367 Methylamine-30water-NPT-pos-1_08859 FINAL SINGLE POINT ENERGY -95.740200958075 Magnitude (Debye) : 1.34041 N 1.898236 -1.711662 3.579970 H 1.673471 -0.797669 4.042984 H 1.347628 -2.374661 4.070712 C 1.625811 -1.726818 2.170512 H 0.577868 -1.478722 2.072987 H 2.226174 -1.041638 1.597093 H 1.749877 -2.739089 1.803731 Methylamine-30water-NPT-pos-1_08860 FINAL SINGLE POINT ENERGY -95.740032437254 Magnitude (Debye) : 1.35094 N 1.897624 -1.709860 3.584145 H 1.663137 -0.814087 4.043018 H 1.365780 -2.388305 4.077697 C 1.618574 -1.730742 2.160540 H 0.595184 -1.448732 2.083381 H 2.213615 -1.061200 1.585527 H 1.758158 -2.740671 1.802348 Methylamine-30water-NPT-pos-1_08861 FINAL SINGLE POINT ENERGY -95.739871470131 Magnitude (Debye) : 1.35213 N 1.897782 -1.707090 3.589013 H 1.652208 -0.835233 4.035231 H 1.379392 -2.409190 4.086282 C 1.611063 -1.735105 2.151172 H 0.600994 -1.416685 2.087286 H 2.207455 -1.075750 1.572180 H 1.766930 -2.745048 1.800116 Methylamine-30water-NPT-pos-1_08862 FINAL SINGLE POINT ENERGY -95.739255816587 Magnitude (Debye) : 1.34667 N 1.898589 -1.704145 3.594111 H 1.638765 -0.853637 4.023584 H 1.390965 -2.433720 4.093748 C 1.603442 -1.739879 2.142785 H 0.594082 -1.383937 2.084339 H 2.209079 -1.084168 1.556758 H 1.774299 -2.752039 1.797211 Methylamine-30water-NPT-pos-1_08863 FINAL SINGLE POINT ENERGY -95.738315401763 Magnitude (Debye) : 1.34010 N 1.899905 -1.701939 3.598958 H 1.620374 -0.861294 4.012689 H 1.403402 -2.457128 4.097095 C 1.595704 -1.744806 2.135520 H 0.578141 -1.353091 2.074788 H 2.217454 -1.087730 1.540834 H 1.778435 -2.760623 1.794019 Methylamine-30water-NPT-pos-1_08864 FINAL SINGLE POINT ENERGY -95.737750542264 Magnitude (Debye) : 1.33834 N 1.901582 -1.701018 3.603180 H 1.595579 -0.854639 4.005181 H 1.418589 -2.475478 4.094457 C 1.587792 -1.749484 2.129347 H 0.559413 -1.327435 2.059354 H 2.229754 -1.089332 1.527206 H 1.777797 -2.769359 1.791014 Methylamine-30water-NPT-pos-1_08865 FINAL SINGLE POINT ENERGY -95.737399815797 Magnitude (Debye) : 1.34608 N 1.903418 -1.701247 3.606613 H 1.565424 -0.837804 4.000144 H 1.436823 -2.486838 4.085700 C 1.579713 -1.753517 2.124167 H 0.543872 -1.309937 2.039111 H 2.242634 -1.092150 1.518713 H 1.771298 -2.776876 1.788625 Methylamine-30water-NPT-pos-1_08866 FINAL SINGLE POINT ENERGY -95.736959814908 Magnitude (Debye) : 1.36587 N 1.905182 -1.701967 3.609198 H 1.533141 -0.819819 3.994633 H 1.456839 -2.491745 4.072399 C 1.571563 -1.756627 2.119890 H 0.535613 -1.302518 2.015380 H 2.253300 -1.098602 1.517309 H 1.758394 -2.782275 1.787148 Methylamine-30water-NPT-pos-1_08867 FINAL SINGLE POINT ENERGY -95.736986648163 Magnitude (Debye) : 1.39746 N 1.906705 -1.702387 3.610823 H 1.502463 -0.809324 3.986115 H 1.476215 -2.493084 4.057443 C 1.563503 -1.758701 2.116476 H 0.536297 -1.305714 1.989583 H 2.260104 -1.109859 1.523635 H 1.739101 -2.785350 1.786692 Methylamine-30water-NPT-pos-1_08868 FINAL SINGLE POINT ENERGY -95.738091872927 Magnitude (Debye) : 1.43775 N 1.907909 -1.701864 3.611279 H 1.476283 -0.811571 3.973601 H 1.492152 -2.495082 4.044201 C 1.555746 -1.759801 2.113954 H 0.545006 -1.318557 1.963064 H 2.262808 -1.125715 1.536916 H 1.713957 -2.786613 1.787185 Methylamine-30water-NPT-pos-1_08869 FINAL SINGLE POINT ENERGY -95.739910444842 Magnitude (Debye) : 1.48144 N 1.908759 -1.700105 3.610325 H 1.455965 -0.827638 3.957733 H 1.502644 -2.501221 4.035234 C 1.548538 -1.760163 2.112424 H 0.558261 -1.338577 1.936886 H 2.262648 -1.144664 1.555046 H 1.683954 -2.787140 1.788432 Methylamine-30water-NPT-pos-1_08870 FINAL SINGLE POINT ENERGY -95.740989484586 Magnitude (Debye) : 1.52240 N 1.909211 -1.697325 3.607780 H 1.440904 -0.854408 3.940616 H 1.507514 -2.512026 4.031144 C 1.542145 -1.760183 2.112055 H 0.570455 -1.362060 1.911655 H 2.262162 -1.164204 1.574859 H 1.650445 -2.788242 1.790207 Methylamine-30water-NPT-pos-1_08871 FINAL SINGLE POINT ENERGY -95.740381134260 Magnitude (Debye) : 1.55509 N 1.909228 -1.694246 3.603544 H 1.428277 -0.884899 3.925574 H 1.508422 -2.524694 4.030502 C 1.536790 -1.760335 2.113030 H 0.575358 -1.384803 1.887539 H 2.264506 -1.181503 1.592747 H 1.615027 -2.791044 1.792369 Methylamine-30water-NPT-pos-1_08872 FINAL SINGLE POINT ENERGY -95.739291364839 Magnitude (Debye) : 1.57557 N 1.908832 -1.691833 3.597574 H 1.413610 -0.910024 3.916459 H 1.507833 -2.534948 4.030914 C 1.532540 -1.761021 2.115437 H 0.568906 -1.403372 1.864715 H 2.272145 -1.194468 1.605648 H 1.579400 -2.796086 1.794955 Methylamine-30water-NPT-pos-1_08873 FINAL SINGLE POINT ENERGY -95.739477419768 Magnitude (Debye) : 1.58274 N 1.908032 -1.690827 3.589936 H 1.393224 -0.922972 3.915989 H 1.507891 -2.539322 4.030232 C 1.529240 -1.762424 2.119141 H 0.551668 -1.416098 1.844041 H 2.285392 -1.202754 1.612024 H 1.545246 -2.803116 1.798206 Methylamine-30water-NPT-pos-1_08874 FINAL SINGLE POINT ENERGY -95.740225209269 Magnitude (Debye) : 1.57933 N 1.906657 -1.691325 3.580891 H 1.367510 -0.923788 3.923839 H 1.509781 -2.536471 4.027267 C 1.526580 -1.764501 2.123766 H 0.528579 -1.422984 1.827240 H 2.301924 -1.207962 1.612146 H 1.514109 -2.811183 1.802513 Methylamine-30water-NPT-pos-1_08875 FINAL SINGLE POINT ENERGY -95.739677860215 Magnitude (Debye) : 1.57071 N 1.904360 -1.692807 3.570872 H 1.341176 -0.918672 3.936668 H 1.513577 -2.527516 4.022016 C 1.524240 -1.767084 2.128793 H 0.506265 -1.424844 1.816345 H 2.317756 -1.212817 1.607527 H 1.487295 -2.818985 1.808291 Methylamine-30water-NPT-pos-1_08876 FINAL SINGLE POINT ENERGY -95.738003649506 Magnitude (Debye) : 1.56166 N 1.900834 -1.694516 3.560344 H 1.320186 -0.915025 3.950096 H 1.518379 -2.515742 4.015583 C 1.521979 -1.769997 2.133693 H 0.490459 -1.422584 1.812992 H 2.328829 -1.220009 1.600021 H 1.465778 -2.825334 1.815834 Methylamine-30water-NPT-pos-1_08877 FINAL SINGLE POINT ENERGY -95.736994821925 Magnitude (Debye) : 1.55419 N 1.895958 -1.695775 3.549695 H 1.309031 -0.917854 3.960453 H 1.522708 -2.505668 4.009769 C 1.519637 -1.773105 2.138017 H 0.484746 -1.416885 1.818016 H 2.332216 -1.231392 1.591151 H 1.450112 -2.829544 1.825190 Methylamine-30water-NPT-pos-1_08878 FINAL SINGLE POINT ENERGY -95.737940191683 Magnitude (Debye) : 1.54732 N 1.889814 -1.696177 3.539227 H 1.309676 -0.928764 3.965588 H 1.525220 -2.501391 4.006217 C 1.517114 -1.776327 2.141426 H 0.490231 -1.408132 1.831333 H 2.326709 -1.247652 1.581767 H 1.440373 -2.831649 1.836109 Methylamine-30water-NPT-pos-1_08879 FINAL SINGLE POINT ENERGY -95.740185278502 Magnitude (Debye) : 1.53788 N 1.882635 -1.695721 3.529208 H 1.321333 -0.945975 3.965185 H 1.525516 -2.504700 4.005360 C 1.514363 -1.779641 2.143717 H 0.505535 -1.396363 1.851935 H 2.312973 -1.268270 1.571911 H 1.436121 -2.832420 1.848049 Methylamine-30water-NPT-pos-1_08880 FINAL SINGLE POINT ENERGY -95.741516741734 Magnitude (Debye) : 1.52171 N 1.874779 -1.694852 3.519879 H 1.340503 -0.964493 3.960956 H 1.524423 -2.514251 4.005933 C 1.511390 -1.783097 2.144826 H 0.526889 -1.381206 1.877952 H 2.293457 -1.291656 1.560796 H 1.436416 -2.833178 1.860255 Methylamine-30water-NPT-pos-1_08881 FINAL SINGLE POINT ENERGY -95.740629400144 Magnitude (Debye) : 1.49526 N 1.866723 -1.694350 3.511410 H 1.361552 -0.976817 3.956486 H 1.523453 -2.526509 4.005594 C 1.508250 -1.786824 2.144817 H 0.548625 -1.361893 1.906850 H 2.271965 -1.315477 1.546960 H 1.439872 -2.835411 1.871898 Methylamine-30water-NPT-pos-1_08882 FINAL SINGLE POINT ENERGY -95.739064556386 Magnitude (Debye) : 1.45724 N 1.858981 -1.695016 3.503919 H 1.378815 -0.975584 3.955802 H 1.523965 -2.537564 4.002114 C 1.505018 -1.790990 2.143820 H 0.564614 -1.337618 1.935906 H 2.252708 -1.337262 1.528777 H 1.444769 -2.840297 1.882235 Methylamine-30water-NPT-pos-1_08883 FINAL SINGLE POINT ENERGY -95.738653073013 Magnitude (Debye) : 1.40977 N 1.851892 -1.697235 3.497600 H 1.389938 -0.958314 3.960351 H 1.526572 -2.544589 3.994346 C 1.501703 -1.795703 2.141925 H 0.570714 -1.308424 1.962829 H 2.238865 -1.355228 1.505387 H 1.449237 -2.848263 1.890744 Methylamine-30water-NPT-pos-1_08884 FINAL SINGLE POINT ENERGY -95.738382246244 Magnitude (Debye) : 1.35799 N 1.845533 -1.700741 3.492789 H 1.397112 -0.929869 3.967311 H 1.530927 -2.546646 3.982656 C 1.498186 -1.800880 2.139089 H 0.566799 -1.276162 1.986112 H 2.231356 -1.368922 1.477614 H 1.451451 -2.858789 1.897169 Methylamine-30water-NPT-pos-1_08885 FINAL SINGLE POINT ENERGY -95.736630987305 Magnitude (Debye) : 1.30808 N 1.839864 -1.704824 3.489789 H 1.404544 -0.899228 3.971648 H 1.535786 -2.544952 3.968933 C 1.494257 -1.806237 2.135150 H 0.556437 -1.244490 2.004842 H 2.228727 -1.379217 1.448114 H 1.449845 -2.870542 1.901476 Methylamine-30water-NPT-pos-1_08886 FINAL SINGLE POINT ENERGY -95.733889831438 Magnitude (Debye) : 1.26513 N 1.834900 -1.708697 3.488656 H 1.415562 -0.874682 3.969181 H 1.539284 -2.542547 3.956179 C 1.489716 -1.811399 2.129931 H 0.544649 -1.217729 2.018338 H 2.228197 -1.387693 1.420536 H 1.443253 -2.881753 1.903760 Methylamine-30water-NPT-pos-1_08887 FINAL SINGLE POINT ENERGY -95.732137458421 Magnitude (Debye) : 1.23267 N 1.830738 -1.711757 3.489172 H 1.431526 -0.861313 3.958024 H 1.539457 -2.543031 3.947589 C 1.484442 -1.816034 2.123345 H 0.535789 -1.199559 2.026013 H 2.226962 -1.395933 1.398343 H 1.430966 -2.890691 1.904157 Methylamine-30water-NPT-pos-1_08888 FINAL SINGLE POINT ENERGY -95.732613954769 Magnitude (Debye) : 1.21351 N 1.827516 -1.713793 3.490941 H 1.451809 -0.860224 3.938789 H 1.535000 -2.548446 3.945227 C 1.478403 -1.819928 2.115444 H 0.532499 -1.192242 2.027440 H 2.223081 -1.405058 1.383952 H 1.412725 -2.896071 1.902771 Methylamine-30water-NPT-pos-1_08889 FINAL SINGLE POINT ENERGY -95.734474887478 Magnitude (Debye) : 1.21056 N 1.825368 -1.715119 3.493499 H 1.473994 -0.868207 3.914425 H 1.525833 -2.557626 3.949099 C 1.471640 -1.823012 2.106432 H 0.535411 -1.196311 2.022450 H 2.215896 -1.415530 1.378303 H 1.388675 -2.897337 1.899643 Methylamine-30water-NPT-pos-1_08890 FINAL SINGLE POINT ENERGY -95.735915866183 Magnitude (Debye) : 1.22591 N 1.824418 -1.716536 3.496348 H 1.494226 -0.877863 3.889787 H 1.512996 -2.566643 3.957423 C 1.464261 -1.825372 2.096649 H 0.543067 -1.210446 2.011167 H 2.206170 -1.427113 1.380728 H 1.359319 -2.894787 1.894754 Methylamine-30water-NPT-pos-1_08891 FINAL SINGLE POINT ENERGY -95.736668382599 Magnitude (Debye) : 1.25825 N 1.824758 -1.719024 3.499009 H 1.508315 -0.879813 3.870195 H 1.497972 -2.570925 3.967823 C 1.456440 -1.827254 2.086560 H 0.551950 -1.231480 1.993978 H 2.196052 -1.438934 1.389025 H 1.325484 -2.889517 1.888064 Methylamine-30water-NPT-pos-1_08892 FINAL SINGLE POINT ENERGY -95.737771511672 Magnitude (Debye) : 1.30196 N 1.826351 -1.723195 3.501155 H 1.513918 -0.868435 3.858657 H 1.481973 -2.567271 3.978422 C 1.448409 -1.829040 2.076714 H 0.556919 -1.254734 1.971447 H 2.188705 -1.449706 1.399870 H 1.288297 -2.883171 1.879569 Methylamine-30water-NPT-pos-1_08893 FINAL SINGLE POINT ENERGY -95.739095464597 Magnitude (Debye) : 1.34950 N 1.828944 -1.728861 3.502703 H 1.512109 -0.846814 3.854013 H 1.465498 -2.554833 3.988398 C 1.440401 -1.831146 2.067661 H 0.552741 -1.275134 1.944264 H 2.187366 -1.458191 1.409729 H 1.249155 -2.877489 1.869364 Methylamine-30water-NPT-pos-1_08894 FINAL SINGLE POINT ENERGY -95.739971549120 Magnitude (Debye) : 1.39443 N 1.832153 -1.735213 3.503682 H 1.506298 -0.824225 3.852483 H 1.448222 -2.535184 3.998056 C 1.432538 -1.833845 2.059812 H 0.536795 -1.289056 1.913380 H 2.193869 -1.463851 1.416175 H 1.209672 -2.873771 1.857698 Methylamine-30water-NPT-pos-1_08895 FINAL SINGLE POINT ENERGY -95.740201871410 Magnitude (Debye) : 1.43327 N 1.835615 -1.741326 3.504064 H 1.500064 -0.809784 3.850371 H 1.429166 -2.511660 4.008527 C 1.424758 -1.837146 2.053319 H 0.511165 -1.295702 1.880292 H 2.207420 -1.467319 1.418846 H 1.171613 -2.872476 1.845004 Methylamine-30water-NPT-pos-1_08896 FINAL SINGLE POINT ENERGY -95.739850506274 Magnitude (Debye) : 1.46625 N 1.839048 -1.746508 3.503727 H 1.495992 -0.808831 3.845348 H 1.407236 -2.488024 4.021055 C 1.416869 -1.840839 2.048066 H 0.481865 -1.296677 1.847129 H 2.224674 -1.470260 1.419263 H 1.136779 -2.873146 1.831899 Methylamine-30water-NPT-pos-1_08897 FINAL SINGLE POINT ENERGY -95.739198278068 Magnitude (Debye) : 1.49641 N 1.842222 -1.750482 3.502537 H 1.495371 -0.822132 3.836609 H 1.382069 -2.466856 4.035969 C 1.408681 -1.844658 2.043788 H 0.455961 -1.294430 1.816321 H 2.241085 -1.474704 1.419719 H 1.106843 -2.874717 1.819129 Methylamine-30water-NPT-pos-1_08898 FINAL SINGLE POINT ENERGY -95.738344299234 Magnitude (Debye) : 1.52734 N 1.844930 -1.753437 3.500410 H 1.498097 -0.845961 3.824778 H 1.354743 -2.448669 4.051963 C 1.400094 -1.848396 2.040194 H 0.439148 -1.291012 1.790116 H 2.252485 -1.482346 1.422149 H 1.083148 -2.876024 1.807465 Methylamine-30water-NPT-pos-1_08899 FINAL SINGLE POINT ENERGY -95.737221622033 Magnitude (Debye) : 1.56084 N 1.846994 -1.755968 3.497313 H 1.502618 -0.872479 3.811795 H 1.327678 -2.432447 4.066370 C 1.391108 -1.851939 2.037066 H 0.434703 -1.287589 1.770250 H 2.256138 -1.494138 1.427494 H 1.066510 -2.876305 1.797594 Methylamine-30water-NPT-pos-1_08900 FINAL SINGLE POINT ENERGY -95.736510350626 Magnitude (Debye) : 1.59582 N 1.848308 -1.758872 3.493226 H 1.506365 -0.891395 3.800421 H 1.303752 -2.416940 4.076249 C 1.381812 -1.855269 2.034299 H 0.443291 -1.284353 1.757770 H 2.251231 -1.510165 1.435499 H 1.057085 -2.875512 1.790026 Methylamine-30water-NPT-pos-1_08901 FINAL SINGLE POINT ENERGY -95.737320876513 Magnitude (Debye) : 1.62839 N 1.848803 -1.762761 3.488180 H 1.507303 -0.894445 3.792785 H 1.285255 -2.401633 4.079489 C 1.372384 -1.858458 2.031941 H 0.463004 -1.280497 1.752913 H 2.239022 -1.529677 1.444730 H 1.054314 -2.874402 1.785048 Methylamine-30water-NPT-pos-1_08902 FINAL SINGLE POINT ENERGY -95.738900980035 Magnitude (Debye) : 1.65289 N 1.848351 -1.767650 3.482320 H 1.505946 -0.880791 3.788619 H 1.273190 -2.387068 4.075429 C 1.363076 -1.861674 2.030185 H 0.489489 -1.274176 1.755019 H 2.222689 -1.551249 1.452752 H 1.056974 -2.874347 1.782729 Methylamine-30water-NPT-pos-1_08903 FINAL SINGLE POINT ENERGY -95.739354792508 Magnitude (Debye) : 1.66358 N 1.846774 -1.772944 3.475873 H 1.505351 -0.857336 3.785302 H 1.267003 -2.374755 4.065031 C 1.354212 -1.865171 2.029332 H 0.516529 -1.262678 1.762602 H 2.206655 -1.573101 1.456598 H 1.063323 -2.876890 1.782979 Methylamine-30water-NPT-pos-1_08904 FINAL SINGLE POINT ENERGY -95.738785180864 Magnitude (Debye) : 1.65661 N 1.843986 -1.777815 3.469015 H 1.509026 -0.833651 3.779743 H 1.264719 -2.366890 4.050681 C 1.346136 -1.869225 2.029670 H 0.537707 -1.243260 1.773786 H 2.195157 -1.593623 1.453678 H 1.071341 -2.883143 1.785658 Methylamine-30water-NPT-pos-1_08905 FINAL SINGLE POINT ENERGY -95.738857113608 Magnitude (Debye) : 1.63132 N 1.840058 -1.781559 3.461799 H 1.519244 -0.817489 3.769890 H 1.263611 -2.365766 4.035501 C 1.339129 -1.873982 2.031307 H 0.549103 -1.214934 1.787118 H 2.190377 -1.611921 1.442914 H 1.079002 -2.893241 1.790668 Methylamine-30water-NPT-pos-1_08906 FINAL SINGLE POINT ENERGY -95.739957301284 Magnitude (Debye) : 1.59003 N 1.835166 -1.783793 3.454207 H 1.536587 -0.813064 3.755181 H 1.261406 -2.372772 4.022164 C 1.333314 -1.879321 2.034056 H 0.551167 -1.180077 1.802138 H 2.191353 -1.628032 1.425418 H 1.084502 -2.906138 1.797993 Methylamine-30water-NPT-pos-1_08907 FINAL SINGLE POINT ENERGY -95.740788690051 Magnitude (Debye) : 1.53733 N 1.829492 -1.784547 3.446240 H 1.560053 -0.820665 3.736500 H 1.257523 -2.387355 4.011682 C 1.328674 -1.884884 2.037491 H 0.547807 -1.144076 1.819084 H 2.194626 -1.642634 1.404091 H 1.086399 -2.919865 1.807648 Methylamine-30water-NPT-pos-1_08908 FINAL SINGLE POINT ENERGY -95.740014173830 Magnitude (Debye) : 1.47915 N 1.823196 -1.784297 3.437954 H 1.587315 -0.836432 3.716057 H 1.253346 -2.406778 4.003134 C 1.325122 -1.890245 2.041101 H 0.543766 -1.113205 1.838139 H 2.195995 -1.656545 1.382487 H 1.083661 -2.932106 1.819594 Methylamine-30water-NPT-pos-1_08909 FINAL SINGLE POINT ENERGY -95.737735683365 Magnitude (Debye) : 1.42175 N 1.816451 -1.783887 3.429427 H 1.615166 -0.852536 3.697179 H 1.251272 -2.427049 3.994596 C 1.322547 -1.895067 2.044428 H 0.542636 -1.092611 1.858982 H 2.192065 -1.670378 1.363731 H 1.075631 -2.940833 1.833642 Methylamine-30water-NPT-pos-1_08910 FINAL SINGLE POINT ENERGY -95.735906899992 Magnitude (Debye) : 1.37053 N 1.809488 -1.784274 3.420739 H 1.640455 -0.859449 3.683519 H 1.253373 -2.444339 3.984436 C 1.320818 -1.899157 2.047133 H 0.546128 -1.085307 1.880728 H 2.181058 -1.684414 1.349860 H 1.061974 -2.944783 1.849419 Methylamine-30water-NPT-pos-1_08911 FINAL SINGLE POINT ENERGY -95.736191846189 Magnitude (Debye) : 1.32935 N 1.802562 -1.786045 3.412029 H 1.661364 -0.851608 3.677375 H 1.260465 -2.456114 3.972206 C 1.319775 -1.902476 2.049023 H 0.553987 -1.091856 1.902052 H 2.163066 -1.698602 1.341516 H 1.042613 -2.943697 1.866363 Methylamine-30water-NPT-pos-1_08912 FINAL SINGLE POINT ENERGY -95.737215471630 Magnitude (Debye) : 1.30013 N 1.795940 -1.789027 3.403552 H 1.677829 -0.832284 3.678314 H 1.271754 -2.461750 3.958985 C 1.319232 -1.905140 2.050054 H 0.564045 -1.110292 1.921326 H 2.140018 -1.712606 1.337822 H 1.017713 -2.938292 1.883783 Methylamine-30water-NPT-pos-1_08913 FINAL SINGLE POINT ENERGY -95.736631653475 Magnitude (Debye) : 1.28213 N 1.789939 -1.792448 3.395613 H 1.690570 -0.811179 3.683806 H 1.284995 -2.462672 3.947251 C 1.318991 -1.907426 2.050320 H 0.572354 -1.136211 1.936791 H 2.115415 -1.725898 1.336451 H 0.987702 -2.929995 1.900939 Methylamine-30water-NPT-pos-1_08914 FINAL SINGLE POINT ENERGY -95.734721432127 Magnitude (Debye) : 1.27167 N 1.784922 -1.795434 3.388456 H 1.700150 -0.798043 3.690953 H 1.297187 -2.461792 3.940229 C 1.318855 -1.909742 2.050023 H 0.573802 -1.163451 1.946787 H 2.093646 -1.737906 1.334073 H 0.953357 -2.920505 1.917121 Methylamine-30water-NPT-pos-1_08915 FINAL SINGLE POINT ENERGY -95.733969392247 Magnitude (Debye) : 1.26397 N 1.781210 -1.797376 3.382248 H 1.706800 -0.798804 3.697610 H 1.305815 -2.462048 3.940592 C 1.318605 -1.912499 2.049374 H 0.563806 -1.185931 1.950070 H 2.078643 -1.748263 1.327450 H 0.915902 -2.911289 1.931706 Methylamine-30water-NPT-pos-1_08916 FINAL SINGLE POINT ENERGY -95.735616517591 Magnitude (Debye) : 1.25612 N 1.778961 -1.798130 3.377129 H 1.710557 -0.814563 3.702770 H 1.310138 -2.464589 3.948916 C 1.317941 -1.915909 2.048471 H 0.540933 -1.200295 1.946132 H 2.072210 -1.757052 1.314978 H 0.877063 -2.903198 1.944175 Methylamine-30water-NPT-pos-1_08917 FINAL SINGLE POINT ENERGY -95.737716895191 Magnitude (Debye) : 1.24895 N 1.778135 -1.798053 3.373229 H 1.711363 -0.841528 3.706744 H 1.311514 -2.468099 3.963089 C 1.316448 -1.919870 2.047212 H 0.508387 -1.207216 1.935342 H 2.073109 -1.764885 1.297699 H 0.838990 -2.896370 1.954115 Methylamine-30water-NPT-pos-1_08918 FINAL SINGLE POINT ENERGY -95.737778430449 Magnitude (Debye) : 1.24624 N 1.778564 -1.797905 3.370588 H 1.709051 -0.871343 3.711288 H 1.312439 -2.469934 3.979302 C 1.313675 -1.924074 2.045339 H 0.472668 -1.210038 1.918826 H 2.077762 -1.772702 1.278852 H 0.804027 -2.890450 1.961219 Methylamine-30water-NPT-pos-1_08919 FINAL SINGLE POINT ENERGY -95.736311983945 Magnitude (Debye) : 1.25233 N 1.780064 -1.798586 3.369095 H 1.703337 -0.893123 3.719173 H 1.315187 -2.467885 3.993758 C 1.309256 -1.928195 2.042577 H 0.440774 -1.212419 1.898183 H 2.081926 -1.781439 1.262385 H 0.774355 -2.885019 1.965313 Methylamine-30water-NPT-pos-1_08920 FINAL SINGLE POINT ENERGY -95.735974525688 Magnitude (Debye) : 1.26997 N 1.782491 -1.800684 3.368558 H 1.694035 -0.898880 3.732345 H 1.320911 -2.461285 4.003963 C 1.302979 -1.931989 2.038746 H 0.418197 -1.216912 1.875180 H 2.082149 -1.791777 1.251551 H 0.751630 -2.880013 1.966377 Methylamine-30water-NPT-pos-1_08921 FINAL SINGLE POINT ENERGY -95.737384792432 Magnitude (Debye) : 1.29952 N 1.785741 -1.804052 3.368850 H 1.681551 -0.889274 3.749591 H 1.329342 -2.451275 4.009311 C 1.294792 -1.935303 2.033830 H 0.408141 -1.224589 1.851512 H 2.076539 -1.804034 1.248112 H 0.736715 -2.875970 1.964554 Methylamine-30water-NPT-pos-1_08922 FINAL SINGLE POINT ENERGY -95.738985545669 Magnitude (Debye) : 1.33886 N 1.789725 -1.807903 3.369923 H 1.667074 -0.872587 3.766726 H 1.338935 -2.440538 4.011077 C 1.284798 -1.938081 2.027992 H 0.411351 -1.235073 1.828614 H 2.065035 -1.818165 1.252049 H 0.729571 -2.874053 1.960143 Methylamine-30water-NPT-pos-1_08923 FINAL SINGLE POINT ENERGY -95.739877363779 Magnitude (Debye) : 1.38336 N 1.794355 -1.811303 3.371673 H 1.652174 -0.858476 3.779123 H 1.347417 -2.432557 4.011787 C 1.273236 -1.940374 2.021572 H 0.426067 -1.246568 1.807488 H 2.049438 -1.833814 1.261560 H 0.729342 -2.875804 1.953568 Methylamine-30water-NPT-pos-1_08924 FINAL SINGLE POINT ENERGY -95.740272790902 Magnitude (Debye) : 1.42633 N 1.799514 -1.813568 3.373906 H 1.638272 -0.853644 3.783642 H 1.352753 -2.430338 4.013907 C 1.260478 -1.942380 2.015066 H 0.448029 -1.255868 1.788541 H 2.033160 -1.850428 1.273371 H 0.734611 -2.882644 1.945359 Methylamine-30water-NPT-pos-1_08925 FINAL SINGLE POINT ENERGY -95.740639158784 Magnitude (Debye) : 1.46086 N 1.805014 -1.814448 3.376419 H 1.626306 -0.860653 3.779203 H 1.354237 -2.435002 4.018290 C 1.247014 -1.944462 2.009053 H 0.470969 -1.258646 1.771497 H 2.020434 -1.867402 1.283560 H 0.743776 -2.895216 1.936116 Methylamine-30water-NPT-pos-1_08926 FINAL SINGLE POINT ENERGY -95.741271037601 Magnitude (Debye) : 1.48297 N 1.810583 -1.814159 3.379045 H 1.616522 -0.877905 3.766774 H 1.352937 -2.445216 4.023537 C 1.233409 -1.947078 2.004049 H 0.488334 -1.250679 1.755660 H 2.014774 -1.884234 1.288988 H 0.755354 -2.912842 1.926474 Methylamine-30water-NPT-pos-1_08927 FINAL SINGLE POINT ENERGY -95.741697370637 Magnitude (Debye) : 1.49332 N 1.815929 -1.813322 3.381596 H 1.608290 -0.899783 3.749230 H 1.351094 -2.457994 4.026871 C 1.220186 -1.950578 2.000322 H 0.496229 -1.230230 1.740693 H 2.017227 -1.900545 1.288735 H 0.768092 -2.933429 1.917048 Methylamine-30water-NPT-pos-1_08928 FINAL SINGLE POINT ENERGY -95.740907901015 Magnitude (Debye) : 1.49585 N 1.820831 -1.812788 3.383790 H 1.600062 -0.917548 3.730835 H 1.351009 -2.470117 4.025695 C 1.207712 -1.955003 1.997789 H 0.495396 -1.200028 1.727410 H 2.025748 -1.915970 1.284419 H 0.780864 -2.953995 1.908393 Methylamine-30water-NPT-pos-1_08929 FINAL SINGLE POINT ENERGY -95.739098394544 Magnitude (Debye) : 1.49525 N 1.825164 -1.813329 3.385283 H 1.589970 -0.922701 3.715744 H 1.354152 -2.479261 4.018741 C 1.196219 -1.960087 1.996126 H 0.490052 -1.166511 1.717637 H 2.036247 -1.930041 1.279132 H 0.792522 -2.971533 1.900970 Methylamine-30water-NPT-pos-1_08930 FINAL SINGLE POINT ENERGY -95.737262850163 Magnitude (Debye) : 1.49534 N 1.828845 -1.815199 3.385811 H 1.577249 -0.912581 3.705826 H 1.360707 -2.484588 4.006541 C 1.185895 -1.965422 1.994962 H 0.485013 -1.137028 1.713313 H 2.044351 -1.942203 1.275930 H 0.801818 -2.983831 1.895124 Methylamine-30water-NPT-pos-1_08931 FINAL SINGLE POINT ENERGY -95.735445656606 Magnitude (Debye) : 1.49877 N 1.831766 -1.817952 3.385243 H 1.563185 -0.892762 3.699969 H 1.369514 -2.486919 3.991371 C 1.176931 -1.970608 1.994035 H 0.483737 -1.117475 1.715736 H 2.046743 -1.951912 1.276839 H 0.807410 -2.989960 1.891080 Methylamine-30water-NPT-pos-1_08932 FINAL SINGLE POINT ENERGY -95.733844459622 Magnitude (Debye) : 1.50698 N 1.833836 -1.820757 3.383509 H 1.550299 -0.872938 3.695727 H 1.378408 -2.488457 3.976709 C 1.169519 -1.975332 1.993245 H 0.487709 -1.111214 1.725291 H 2.041795 -1.958746 1.282447 H 0.807937 -2.990387 1.888941 Methylamine-30water-NPT-pos-1_08933 FINAL SINGLE POINT ENERGY -95.733392670007 Magnitude (Debye) : 1.52003 N 1.835017 -1.822849 3.380545 H 1.540901 -0.861542 3.691089 H 1.385065 -2.491802 3.966098 C 1.163819 -1.979403 1.992661 H 0.496424 -1.118716 1.741440 H 2.029768 -1.962473 1.291856 H 0.802163 -2.986714 1.888708 Methylamine-30water-NPT-pos-1_08934 FINAL SINGLE POINT ENERGY -95.734354460707 Magnitude (Debye) : 1.53657 N 1.835301 -1.823830 3.376349 H 1.536286 -0.863169 3.685151 H 1.388170 -2.498385 3.961641 C 1.159946 -1.982819 1.992511 H 0.507413 -1.137407 1.762801 H 2.012763 -1.963104 1.302778 H 0.789205 -2.981095 1.890322 Methylamine-30water-NPT-pos-1_08935 FINAL SINGLE POINT ENERGY -95.735663529718 Magnitude (Debye) : 1.55393 N 1.834677 -1.823785 3.371047 H 1.536486 -0.878003 3.678161 H 1.388181 -2.507338 3.963020 C 1.157965 -1.985828 1.993148 H 0.516344 -1.161726 1.787312 H 1.994363 -1.960897 1.311848 H 0.768828 -2.975409 1.893707 Methylamine-30water-NPT-pos-1_08936 FINAL SINGLE POINT ENERGY -95.736360573538 Magnitude (Debye) : 1.56836 N 1.833153 -1.823257 3.364847 H 1.540229 -0.901810 3.671470 H 1.386997 -2.515894 3.967864 C 1.157890 -1.988906 1.994955 H 0.517722 -1.184117 1.812617 H 1.978686 -1.956317 1.315332 H 0.741733 -2.970528 1.898793 Methylamine-30water-NPT-pos-1_08937 FINAL SINGLE POINT ENERGY -95.737020072325 Magnitude (Debye) : 1.57571 N 1.830822 -1.823091 3.357938 H 1.545084 -0.926468 3.667422 H 1.386868 -2.520953 3.973130 C 1.159629 -1.992541 1.998195 H 0.507005 -1.197900 1.836801 H 1.968758 -1.949952 1.310384 H 0.709647 -2.966059 1.905489 Methylamine-30water-NPT-pos-1_08938 FINAL SINGLE POINT ENERGY -95.738653155994 Magnitude (Debye) : 1.57311 N 1.827875 -1.824151 3.350437 H 1.548211 -0.942382 3.668694 H 1.389399 -2.520524 3.976395 C 1.162888 -1.996893 2.002839 H 0.483584 -1.201042 1.859048 H 1.964905 -1.942442 1.296390 H 0.675126 -2.960697 1.913625 Methylamine-30water-NPT-pos-1_08939 FINAL SINGLE POINT ENERGY -95.740670278120 Magnitude (Debye) : 1.56120 N 1.824521 -1.826897 3.342449 H 1.547991 -0.943742 3.676600 H 1.395021 -2.514446 3.976606 C 1.167145 -2.001665 2.008552 H 0.451780 -1.197078 1.879496 H 1.964471 -1.934476 1.275425 H 0.641118 -2.952956 1.922918 Methylamine-30water-NPT-pos-1_08940 FINAL SINGLE POINT ENERGY -95.741019594702 Magnitude (Debye) : 1.54463 N 1.820909 -1.831066 3.334186 H 1.545301 -0.932775 3.689472 H 1.402903 -2.504458 3.974326 C 1.171771 -2.006306 2.014819 H 0.418543 -1.192093 1.898505 H 1.963186 -1.926789 1.251400 H 0.610434 -2.941885 1.932987 Methylamine-30water-NPT-pos-1_08941 FINAL SINGLE POINT ENERGY -95.738946497946 Magnitude (Debye) : 1.52944 N 1.817156 -1.835857 3.325952 H 1.542746 -0.917649 3.703230 H 1.411242 -2.493762 3.971516 C 1.176176 -2.010267 2.021101 H 0.390434 -1.191319 1.916161 H 1.957023 -1.920104 1.228604 H 0.585299 -2.927553 1.943393 Methylamine-30water-NPT-pos-1_08942 FINAL SINGLE POINT ENERGY -95.736174896697 Magnitude (Debye) : 1.51994 N 1.813419 -1.840398 3.318062 H 1.542890 -0.906885 3.713515 H 1.417927 -2.486005 3.970713 C 1.179865 -2.013137 2.026933 H 0.372016 -1.197649 1.932225 H 1.943425 -1.915027 1.210504 H 0.567034 -2.911225 1.953680 Methylamine-30water-NPT-pos-1_08943 FINAL SINGLE POINT ENERGY -95.734863552342 Magnitude (Debye) : 1.51757 N 1.809900 -1.844105 3.310836 H 1.547241 -0.905919 3.717244 H 1.421476 -2.483804 3.973633 C 1.182456 -2.014668 2.031979 H 0.365435 -1.211509 1.946265 H 1.921772 -1.911959 1.199067 H 0.555958 -2.895245 1.963409 Methylamine-30water-NPT-pos-1_08944 FINAL SINGLE POINT ENERGY -95.735370989548 Magnitude (Debye) : 1.52098 N 1.806789 -1.846827 3.304638 H 1.556059 -0.916198 3.713179 H 1.421756 -2.487547 3.979905 C 1.183680 -2.014793 2.036055 H 0.370390 -1.231101 1.957773 H 1.893418 -1.911049 1.194420 H 0.551509 -2.882634 1.972201 Methylamine-30water-NPT-pos-1_08945 FINAL SINGLE POINT ENERGY -95.736139589055 Magnitude (Debye) : 1.52625 N 1.804259 -1.848853 3.299842 H 1.568445 -0.935164 3.702082 H 1.419907 -2.495437 3.987058 C 1.183383 -2.013649 2.039141 H 0.384121 -1.252645 1.966256 H 1.861517 -1.912189 1.194748 H 0.552610 -2.876396 1.979768 Methylamine-30water-NPT-pos-1_08946 FINAL SINGLE POINT ENERGY -95.735530304613 Magnitude (Debye) : 1.52780 N 1.802493 -1.850812 3.296717 H 1.582515 -0.956413 3.686715 H 1.417585 -2.504670 3.991798 C 1.181521 -2.011605 2.041376 H 0.401528 -1.270747 1.971301 H 1.830554 -1.915061 1.196535 H 0.558194 -2.878638 1.985950 Methylamine-30water-NPT-pos-1_08947 FINAL SINGLE POINT ENERGY -95.734273010232 Magnitude (Debye) : 1.52056 N 1.801695 -1.853493 3.295324 H 1.595827 -0.970907 3.671304 H 1.416126 -2.512726 3.991528 C 1.178164 -2.009229 2.042985 H 0.416032 -1.279395 1.972644 H 1.805346 -1.919244 1.195549 H 0.567637 -2.889760 1.990714 Methylamine-30water-NPT-pos-1_08948 FINAL SINGLE POINT ENERGY -95.735040941000 Magnitude (Debye) : 1.50274 N 1.802044 -1.857504 3.295548 H 1.606367 -0.970887 3.659733 H 1.416035 -2.518170 3.985300 C 1.173434 -2.007107 2.044140 H 0.421896 -1.274142 1.970282 H 1.789466 -1.924360 1.188716 H 0.580844 -2.908141 1.994109 Methylamine-30water-NPT-pos-1_08949 FINAL SINGLE POINT ENERGY -95.738030633351 Magnitude (Debye) : 1.47734 N 1.803611 -1.862847 3.297232 H 1.613708 -0.955436 3.653146 H 1.416784 -2.520971 3.974164 C 1.167410 -2.005577 2.044810 H 0.417210 -1.254788 1.964606 H 1.783834 -1.930127 1.175980 H 0.597920 -2.930562 1.996203 Methylamine-30water-NPT-pos-1_08950 FINAL SINGLE POINT ENERGY -95.740059297615 Magnitude (Debye) : 1.45080 N 1.806347 -1.868839 3.300208 H 1.619035 -0.931635 3.649653 H 1.416895 -2.522487 3.960999 C 1.160102 -2.004598 2.044747 H 0.404777 -1.226100 1.956447 H 1.786599 -1.936283 1.160544 H 0.618691 -2.953186 1.997040 Methylamine-30water-NPT-pos-1_08951 FINAL SINGLE POINT ENERGY -95.739450074058 Magnitude (Debye) : 1.43015 N 1.810136 -1.874517 3.304228 H 1.624003 -0.909616 3.646474 H 1.414363 -2.524934 3.949674 C 1.151560 -2.003873 2.043624 H 0.389898 -1.195535 1.946910 H 1.794345 -1.942458 1.147236 H 0.642367 -2.972623 1.996618 Methylamine-30water-NPT-pos-1_08952 FINAL SINGLE POINT ENERGY -95.737805897491 Magnitude (Debye) : 1.42079 N 1.814822 -1.879099 3.308966 H 1.629801 -0.897495 3.641776 H 1.407523 -2.530118 3.943498 C 1.141971 -2.003050 2.041213 H 0.377555 -1.170251 1.937103 H 1.803555 -1.948124 1.140467 H 0.667462 -2.986700 1.994901 Methylamine-30water-NPT-pos-1_08953 FINAL SINGLE POINT ENERGY -95.737192453316 Magnitude (Debye) : 1.42574 N 1.820171 -1.882252 3.314129 H 1.636866 -0.899271 3.635191 H 1.396053 -2.537963 3.943615 C 1.131673 -2.001838 2.037478 H 0.370951 -1.155358 1.927947 H 1.811563 -1.952644 1.142967 H 0.691920 -2.994799 1.991839 Methylamine-30water-NPT-pos-1_08954 FINAL SINGLE POINT ENERGY -95.737862268785 Magnitude (Debye) : 1.44568 N 1.825868 -1.884156 3.319508 H 1.644909 -0.914404 3.627711 H 1.381345 -2.546114 3.948594 C 1.121113 -2.000057 2.032592 H 0.371163 -1.153333 1.920084 H 1.816981 -1.955335 1.155336 H 0.713378 -2.997790 1.987388 Methylamine-30water-NPT-pos-1_08955 FINAL SINGLE POINT ENERGY -95.738424716731 Magnitude (Debye) : 1.47882 N 1.831566 -1.885415 3.324931 H 1.652970 -0.937804 3.621497 H 1.365893 -2.551115 3.955569 C 1.110791 -1.997670 2.026913 H 0.377146 -1.163861 1.913840 H 1.819844 -1.955548 1.176054 H 0.729539 -2.997597 1.981536 Methylamine-30water-NPT-pos-1_08956 FINAL SINGLE POINT ENERGY -95.737647348335 Magnitude (Debye) : 1.52046 N 1.836966 -1.886887 3.330190 H 1.659553 -0.960546 3.619543 H 1.352222 -2.550077 3.961809 C 1.101222 -1.994841 2.020942 H 0.385718 -1.183718 1.909197 H 1.821586 -1.952730 1.201768 H 0.738581 -2.996436 1.974319 Methylamine-30water-NPT-pos-1_08957 FINAL SINGLE POINT ENERGY -95.736180625663 Magnitude (Debye) : 1.56356 N 1.841850 -1.889371 3.335038 H 1.663106 -0.972933 3.624673 H 1.342016 -2.541769 3.965748 C 1.092915 -1.991980 2.015263 H 0.391696 -1.206938 1.905786 H 1.824702 -1.946483 1.227919 H 0.739535 -2.995932 1.965810 Methylamine-30water-NPT-pos-1_08958 FINAL SINGLE POINT ENERGY -95.735763792682 Magnitude (Debye) : 1.60129 N 1.846042 -1.893159 3.339278 H 1.663000 -0.970307 3.637777 H 1.335630 -2.526971 3.967411 C 1.086344 -1.989676 2.010433 H 0.388930 -1.226095 1.903018 H 1.831859 -1.936609 1.249908 H 0.732477 -2.996496 1.956091 Methylamine-30water-NPT-pos-1_08959 FINAL SINGLE POINT ENERGY -95.736754629638 Magnitude (Debye) : 1.62941 N 1.849371 -1.897794 3.342835 H 1.660160 -0.956510 3.656725 H 1.331967 -2.508300 3.968385 C 1.081833 -1.988430 2.006837 H 0.373034 -1.235505 1.900467 H 1.844470 -1.923138 1.264597 H 0.718477 -2.997295 1.945232 Methylamine-30water-NPT-pos-1_08960 FINAL SINGLE POINT ENERGY -95.737788324478 Magnitude (Debye) : 1.64641 N 1.851690 -1.902366 3.345705 H 1.656474 -0.940459 3.677411 H 1.328835 -2.489519 3.971307 C 1.079417 -1.988326 2.004575 H 0.344579 -1.234680 1.898311 H 1.861518 -1.906362 1.271361 H 0.699327 -2.996759 1.933288 Methylamine-30water-NPT-pos-1_08961 FINAL SINGLE POINT ENERGY -95.737714000174 Magnitude (Debye) : 1.65297 N 1.852893 -1.906020 3.347907 H 1.653743 -0.930458 3.695686 H 1.323928 -2.474277 3.978704 C 1.078836 -1.988999 2.003490 H 0.309293 -1.228224 1.897335 H 1.879645 -1.886888 1.271894 H 0.677194 -2.993292 1.920325 Methylamine-30water-NPT-pos-1_08962 FINAL SINGLE POINT ENERGY -95.736893815550 Magnitude (Debye) : 1.65208 N 1.852872 -1.908280 3.349523 H 1.653137 -0.931306 3.708526 H 1.316150 -2.464640 3.991454 C 1.079716 -1.989891 2.003312 H 0.274925 -1.222351 1.898491 H 1.894481 -1.865617 1.269044 H 0.654290 -2.985864 1.906451 Methylamine-30water-NPT-pos-1_08963 FINAL SINGLE POINT ENERGY -95.736333429688 Magnitude (Debye) : 1.64853 N 1.851477 -1.909138 3.350721 H 1.655081 -0.943748 3.714427 H 1.306368 -2.460433 4.007925 C 1.081708 -1.990490 2.003801 H 0.248159 -1.221863 1.902513 H 1.902193 -1.843614 1.265554 H 0.632615 -2.974356 1.891829 Methylamine-30water-NPT-pos-1_08964 FINAL SINGLE POINT ENERGY -95.736387029237 Magnitude (Debye) : 1.64711 N 1.848554 -1.908998 3.351702 H 1.659276 -0.964587 3.713545 H 1.296875 -2.459914 4.024639 C 1.084534 -1.990427 2.004811 H 0.233266 -1.229085 1.909799 H 1.900481 -1.821910 1.263299 H 0.613788 -2.959647 1.876668 Methylamine-30water-NPT-pos-1_08965 FINAL SINGLE POINT ENERGY -95.736748998534 Magnitude (Debye) : 1.65071 N 1.844031 -1.908564 3.352583 H 1.664743 -0.986970 3.707735 H 1.290113 -2.461018 4.037830 C 1.087975 -1.989506 2.006318 H 0.231853 -1.243889 1.920446 H 1.888997 -1.801311 1.262947 H 0.598982 -2.943462 1.861201 Methylamine-30water-NPT-pos-1_08966 FINAL SINGLE POINT ENERGY -95.737241754355 Magnitude (Debye) : 1.65855 N 1.837967 -1.908671 3.353331 H 1.670076 -1.001720 3.700116 H 1.287634 -2.462259 4.044768 C 1.091861 -1.987711 2.008406 H 0.242843 -1.263926 1.934301 H 1.869375 -1.782244 1.263866 H 0.588966 -2.928021 1.845673 Methylamine-30water-NPT-pos-1_08967 FINAL SINGLE POINT ENERGY -95.738129635864 Magnitude (Debye) : 1.66556 N 1.830529 -1.909964 3.353822 H 1.674134 -1.001232 3.693583 H 1.289605 -2.463098 4.044455 C 1.096089 -1.985226 2.011236 H 0.262438 -1.284867 1.951036 H 1.844954 -1.764670 1.264231 H 0.584224 -2.915538 1.830354 Methylamine-30water-NPT-pos-1_08968 FINAL SINGLE POINT ENERGY -95.738971026814 Magnitude (Debye) : 1.66394 N 1.821942 -1.912516 3.353970 H 1.676857 -0.984684 3.688824 H 1.294703 -2.464030 4.037854 C 1.100649 -1.982434 2.014990 H 0.284395 -1.300905 1.970219 H 1.820070 -1.748145 1.261502 H 0.585100 -2.907687 1.815575 Methylamine-30water-NPT-pos-1_08969 FINAL SINGLE POINT ENERGY -95.739078320918 Magnitude (Debye) : 1.64637 N 1.812486 -1.915761 3.353761 H 1.679160 -0.959018 3.684057 H 1.300316 -2.466483 4.027725 C 1.105603 -1.979807 2.019770 H 0.301476 -1.306162 1.991421 H 1.798805 -1.732063 1.253458 H 0.591857 -2.905167 1.801783 Methylamine-30water-NPT-pos-1_08970 FINAL SINGLE POINT ENERGY -95.739051845370 Magnitude (Debye) : 1.60900 N 1.802506 -1.918859 3.353179 H 1.682050 -0.934297 3.676865 H 1.303200 -2.472370 4.017846 C 1.110959 -1.977679 2.025482 H 0.308562 -1.297306 2.014266 H 1.783559 -1.716065 1.239559 H 0.604631 -2.907555 1.789553 Methylamine-30water-NPT-pos-1_08971 FINAL SINGLE POINT ENERGY -95.739417242195 Magnitude (Debye) : 1.55312 N 1.792371 -1.921129 3.352205 H 1.686035 -0.918876 3.665843 H 1.300706 -2.483029 4.011432 C 1.116510 -1.976020 2.031801 H 0.305520 -1.275853 2.038267 H 1.774391 -1.700341 1.221747 H 0.623280 -2.913507 1.779556 Methylamine-30water-NPT-pos-1_08972 FINAL SINGLE POINT ENERGY -95.739536132511 Magnitude (Debye) : 1.48541 N 1.782379 -1.922291 3.350911 H 1.691075 -0.917249 3.651104 H 1.292054 -2.497942 4.009415 C 1.121840 -1.974460 2.038245 H 0.296712 -1.247633 2.062555 H 1.769625 -1.685570 1.203922 H 0.647259 -2.921250 1.772453 Methylamine-30water-NPT-pos-1_08973 FINAL SINGLE POINT ENERGY -95.738675531742 Magnitude (Debye) : 1.41650 N 1.772719 -1.922541 3.349493 H 1.696723 -0.929478 3.634192 H 1.278603 -2.514394 4.010028 C 1.126498 -1.972508 2.044325 H 0.287810 -1.219913 2.085824 H 1.767115 -1.672570 1.190492 H 0.675564 -2.929135 1.768749 Methylamine-30water-NPT-pos-1_08974 FINAL SINGLE POINT ENERGY -95.736787450019 Magnitude (Debye) : 1.35793 N 1.763509 -1.922479 3.348193 H 1.702295 -0.951000 3.617886 H 1.262904 -2.528549 4.010097 C 1.130134 -1.969761 2.049644 H 0.283208 -1.198875 2.106561 H 1.765257 -1.661922 1.184994 H 0.706779 -2.936051 1.768673 Methylamine-30water-NPT-pos-1_08975 FINAL SINGLE POINT ENERGY -95.734676366412 Magnitude (Debye) : 1.31902 N 1.754856 -1.922968 3.347181 H 1.707061 -0.973041 3.605867 H 1.247388 -2.537027 4.006807 C 1.132532 -1.965990 2.053954 H 0.285089 -1.188532 2.123321 H 1.763462 -1.653723 1.189285 H 0.739198 -2.941585 1.772105 Methylamine-30water-NPT-pos-1_08976 FINAL SINGLE POINT ENERGY -95.733955379943 Magnitude (Debye) : 1.30475 N 1.746891 -1.924851 3.346520 H 1.710508 -0.985398 3.601801 H 1.233462 -2.537994 3.998855 C 1.133599 -1.961152 2.057160 H 0.293393 -1.190502 2.134929 H 1.762256 -1.647492 1.203244 H 0.771001 -2.945948 1.778586 Methylamine-30water-NPT-pos-1_08977 FINAL SINGLE POINT ENERGY -95.735248852917 Magnitude (Debye) : 1.31524 N 1.739770 -1.928480 3.346236 H 1.712572 -0.982565 3.607651 H 1.221055 -2.531637 3.986913 C 1.133351 -1.955400 2.059308 H 0.305931 -1.204020 2.140633 H 1.763186 -1.642182 1.224813 H 0.800494 -2.949710 1.787392 Methylamine-30water-NPT-pos-1_08978 FINAL SINGLE POINT ENERGY -95.736518819928 Magnitude (Debye) : 1.34505 N 1.733689 -1.933403 3.346395 H 1.713535 -0.968199 3.622447 H 1.208513 -2.520127 3.973598 C 1.131937 -1.949094 2.060544 H 0.318441 -1.225948 2.140217 H 1.768524 -1.636342 1.250424 H 0.826339 -2.953442 1.797639 Methylamine-30water-NPT-pos-1_08979 FINAL SINGLE POINT ENERGY -95.736212380954 Magnitude (Debye) : 1.38348 N 1.728870 -1.938644 3.347082 H 1.713710 -0.951971 3.643055 H 1.193026 -2.506973 3.962774 C 1.129670 -1.942780 2.061055 H 0.324876 -1.251078 2.134028 H 1.780580 -1.628468 1.275990 H 0.847723 -2.957398 1.808373 Methylamine-30water-NPT-pos-1_08980 FINAL SINGLE POINT ENERGY -95.735908630874 Magnitude (Debye) : 1.41892 N 1.725478 -1.943271 3.348386 H 1.713305 -0.943177 3.665919 H 1.171906 -2.495506 3.957914 C 1.127021 -1.937064 2.060977 H 0.318754 -1.273419 2.122792 H 1.800575 -1.617544 1.298380 H 0.864402 -2.961385 1.818622 Methylamine-30water-NPT-pos-1_08981 FINAL SINGLE POINT ENERGY -95.737653393244 Magnitude (Debye) : 1.44392 N 1.723480 -1.946769 3.350455 H 1.712487 -0.947271 3.688201 H 1.144424 -2.487065 3.960058 C 1.124472 -1.932353 2.060349 H 0.296196 -1.288887 2.107226 H 1.827537 -1.603501 1.316638 H 0.876609 -2.964853 1.827412 Methylamine-30water-NPT-pos-1_08982 FINAL SINGLE POINT ENERGY -95.740483981369 Magnitude (Debye) : 1.45654 N 1.722577 -1.949129 3.353516 H 1.711472 -0.965181 3.708213 H 1.112734 -2.480450 3.967077 C 1.122274 -1.928645 2.059136 H 0.258990 -1.297632 2.087817 H 1.858132 -1.587255 1.331971 H 0.884887 -2.967126 1.833810 Methylamine-30water-NPT-pos-1_08983 FINAL SINGLE POINT ENERGY -95.741801090911 Magnitude (Debye) : 1.45931 N 1.722284 -1.950750 3.357781 H 1.710578 -0.993468 3.725636 H 1.080905 -2.473231 3.975046 C 1.120385 -1.925593 2.057294 H 0.214247 -1.303353 2.065075 H 1.887694 -1.570290 1.346583 H 0.889942 -2.967648 1.836976 Methylamine-30water-NPT-pos-1_08984 FINAL SINGLE POINT ENERGY -95.740672784983 Magnitude (Debye) : 1.45810 N 1.722071 -1.952286 3.363302 H 1.710207 -1.024780 3.741649 H 1.053061 -2.463475 3.980272 C 1.118628 -1.922767 2.054827 H 0.170883 -1.310469 2.039857 H 1.911697 -1.554107 1.362368 H 0.892548 -2.966141 1.836247 Methylamine-30water-NPT-pos-1_08985 FINAL SINGLE POINT ENERGY -95.738702323395 Magnitude (Debye) : 1.46029 N 1.721486 -1.954467 3.369919 H 1.710805 -1.049490 3.758598 H 1.031993 -2.450654 3.980556 C 1.116839 -1.919840 2.051813 H 0.136448 -1.322050 2.013401 H 1.926861 -1.539798 1.380157 H 0.893512 -2.962671 1.831195 Methylamine-30water-NPT-pos-1_08986 FINAL SINGLE POINT ENERGY -95.738245052455 Magnitude (Debye) : 1.47186 N 1.720208 -1.957798 3.377333 H 1.712814 -1.059776 3.778476 H 1.018486 -2.435758 3.975618 C 1.114916 -1.916643 2.048408 H 0.115783 -1.339265 1.987132 H 1.931697 -1.527801 1.399509 H 0.893662 -2.957621 1.821669 Methylamine-30water-NPT-pos-1_08987 FINAL SINGLE POINT ENERGY -95.739495211638 Magnitude (Debye) : 1.49484 N 1.718086 -1.962217 3.385263 H 1.716586 -1.054468 3.800734 H 1.011127 -2.421024 3.967069 C 1.112804 -1.913163 2.044829 H 0.110761 -1.361525 1.962482 H 1.926697 -1.517779 1.418779 H 0.893852 -2.951589 1.807819 Methylamine-30water-NPT-pos-1_08988 FINAL SINGLE POINT ENERGY -95.740465300606 Magnitude (Debye) : 1.52637 N 1.715150 -1.967105 3.393516 H 1.722217 -1.039506 3.821901 H 1.006567 -2.409452 3.958064 C 1.110505 -1.909550 2.041344 H 0.120222 -1.386718 1.940738 H 1.914279 -1.508627 1.435370 H 0.894965 -2.945252 1.790082 Methylamine-30water-NPT-pos-1_08989 FINAL SINGLE POINT ENERGY -95.739955690539 Magnitude (Debye) : 1.55941 N 1.711564 -1.971646 3.401915 H 1.729395 -1.023508 3.837620 H 1.000555 -2.403984 3.952359 C 1.108125 -1.906117 2.038258 H 0.139814 -1.411373 1.922879 H 1.898348 -1.498663 1.446225 H 0.897889 -2.939222 1.769141 Methylamine-30water-NPT-pos-1_08990 FINAL SINGLE POINT ENERGY -95.738767071864 Magnitude (Debye) : 1.58473 N 1.707490 -1.975221 3.410282 H 1.737447 -1.013580 3.844711 H 0.989959 -2.406306 3.952685 C 1.105967 -1.903310 2.035868 H 0.162073 -1.430923 1.909404 H 1.883210 -1.486142 1.448710 H 0.903441 -2.933905 1.745858 Methylamine-30water-NPT-pos-1_08991 FINAL SINGLE POINT ENERGY -95.738592462544 Magnitude (Debye) : 1.59418 N 1.702937 -1.977597 3.418483 H 1.745497 -1.013558 3.841988 H 0.974739 -2.415836 3.959277 C 1.104559 -1.901587 2.034393 H 0.177853 -1.440573 1.900305 H 1.871921 -1.470061 1.441766 H 0.912248 -2.929400 1.721204 Methylamine-30water-NPT-pos-1_08992 FINAL SINGLE POINT ENERGY -95.740194104832 Magnitude (Debye) : 1.58333 N 1.697734 -1.978952 3.426425 H 1.752685 -1.023583 3.830323 H 0.958022 -2.429856 3.969903 C 1.104455 -1.901213 2.033878 H 0.180168 -1.437186 1.895430 H 1.865019 -1.450808 1.426721 H 0.924588 -2.925467 1.696201 Methylamine-30water-NPT-pos-1_08993 FINAL SINGLE POINT ENERGY -95.742160427308 Magnitude (Debye) : 1.55220 N 1.691635 -1.979793 3.433980 H 1.758386 -1.040002 3.812471 H 0.944200 -2.444743 3.981319 C 1.105872 -1.902086 2.034162 H 0.168531 -1.421324 1.895107 H 1.860678 -1.430098 1.407067 H 0.940271 -2.921608 1.671874 Methylamine-30water-NPT-pos-1_08994 FINAL SINGLE POINT ENERGY -95.742468731617 Magnitude (Debye) : 1.50527 N 1.684446 -1.980839 3.440915 H 1.762404 -1.055755 3.792624 H 0.936828 -2.457292 3.990770 C 1.108573 -1.903771 2.034956 H 0.149071 -1.397274 1.900196 H 1.856088 -1.410261 1.387317 H 0.958625 -2.917270 1.649184 Methylamine-30water-NPT-pos-1_08995 FINAL SINGLE POINT ENERGY -95.741459851327 Magnitude (Debye) : 1.45143 N 1.676100 -1.982800 3.446915 H 1.764952 -1.062587 3.775222 H 0.937419 -2.465521 3.996813 C 1.112085 -1.905711 2.035979 H 0.130289 -1.370934 1.911452 H 1.848889 -1.393402 1.371720 H 0.978601 -2.912095 1.628952 Methylamine-30water-NPT-pos-1_08996 FINAL SINGLE POINT ENERGY -95.740866444305 Magnitude (Debye) : 1.40237 N 1.666715 -1.986007 3.451687 H 1.766200 -1.055801 3.763021 H 0.945010 -2.469033 3.999633 C 1.115936 -1.907406 2.037060 H 0.119206 -1.347705 1.928981 H 1.837982 -1.380825 1.363374 H 0.998941 -2.906090 1.611782 Methylamine-30water-NPT-pos-1_08997 FINAL SINGLE POINT ENERGY -95.740815115040 Magnitude (Debye) : 1.36940 N 1.656638 -1.990132 3.455035 H 1.765679 -1.038093 3.755946 H 0.956207 -2.469099 4.001092 C 1.119744 -1.908511 2.038167 H 0.119897 -1.331512 1.952161 H 1.823783 -1.372734 1.363773 H 1.018344 -2.899661 1.598034 Methylamine-30water-NPT-pos-1_08998 FINAL SINGLE POINT ENERGY -95.740502225230 Magnitude (Debye) : 1.35927 N 1.646406 -1.994352 3.456835 H 1.762269 -1.017677 3.752078 H 0.965938 -2.468322 4.004321 C 1.123216 -1.908874 2.039408 H 0.133385 -1.324555 1.979802 H 1.808202 -1.368134 1.372647 H 1.035609 -2.893508 1.587841 Methylamine-30water-NPT-pos-1_08999 FINAL SINGLE POINT ENERGY -95.740129849320 Magnitude (Debye) : 1.37097 N 1.636582 -1.997820 3.457023 H 1.754765 -1.003117 3.749433 H 0.969345 -2.469447 4.012387 C 1.126154 -1.908560 2.041005 H 0.157778 -1.327224 2.010337 H 1.794418 -1.364928 1.388066 H 1.049748 -2.888399 1.581157 Methylamine-30water-NPT-pos-1_09000 FINAL SINGLE POINT ENERGY -95.740046670787 Magnitude (Debye) : 1.39640 N 1.627535 -2.000040 3.455686 H 1.742374 -0.999875 3.746898 H 0.964377 -2.473577 4.026191 C 1.128500 -1.907852 2.043237 H 0.188281 -1.337962 2.042012 H 1.786295 -1.360355 1.406973 H 1.060079 -2.884917 1.577828 Methylamine-30water-NPT-pos-1_09001 FINAL SINGLE POINT ENERGY -95.739739341518 Magnitude (Debye) : 1.42454 N 1.619345 -2.001014 3.453149 H 1.724920 -1.009237 3.744397 H 0.952928 -2.479305 4.043319 C 1.130423 -1.907203 2.046333 H 0.217368 -1.353218 2.073099 H 1.787207 -1.351920 1.426300 H 1.066289 -2.883274 1.577628 Methylamine-30water-NPT-pos-1_09002 FINAL SINGLE POINT ENERGY -95.738928524482 Magnitude (Debye) : 1.44609 N 1.611889 -2.001178 3.449894 H 1.702878 -1.028261 3.742846 H 0.939272 -2.483817 4.059190 C 1.132349 -1.907088 2.050354 H 0.236058 -1.368093 2.102116 H 1.798528 -1.338630 1.444389 H 1.068459 -2.883279 1.580264 Methylamine-30water-NPT-pos-1_09003 FINAL SINGLE POINT ENERGY -95.738278726667 Magnitude (Debye) : 1.45611 N 1.605010 -2.001233 3.446403 H 1.677285 -1.050265 3.744025 H 0.927559 -2.484718 4.069254 C 1.134776 -1.907773 2.055148 H 0.237331 -1.378347 2.127821 H 1.818721 -1.321685 1.461681 H 1.067018 -2.884467 1.585347 Methylamine-30water-NPT-pos-1_09004 FINAL SINGLE POINT ENERGY -95.738258960065 Magnitude (Debye) : 1.45400 N 1.598614 -2.001928 3.443049 H 1.649429 -1.066677 3.750113 H 0.920236 -2.481151 4.070559 C 1.137902 -1.909124 2.060451 H 0.220323 -1.382926 2.148871 H 1.843871 -1.303972 1.480045 H 1.062629 -2.886290 1.592368 Methylamine-30water-NPT-pos-1_09005 FINAL SINGLE POINT ENERGY -95.738430369991 Magnitude (Debye) : 1.44265 N 1.592727 -2.003726 3.440088 H 1.620392 -1.071159 3.762480 H 0.917482 -2.474095 4.062397 C 1.141462 -1.910656 2.066021 H 0.190953 -1.384286 2.163589 H 1.869196 -1.288810 1.501398 H 1.056078 -2.888263 1.600723 Methylamine-30water-NPT-pos-1_09006 FINAL SINGLE POINT ENERGY -95.737823209339 Magnitude (Debye) : 1.42824 N 1.587497 -2.006498 3.437726 H 1.590868 -1.063831 3.780264 H 0.917199 -2.466206 4.046443 C 1.144925 -1.911796 2.071677 H 0.158181 -1.386195 2.170350 H 1.890474 -1.278837 1.526656 H 1.048213 -2.890009 1.609782 Methylamine-30water-NPT-pos-1_09007 FINAL SINGLE POINT ENERGY -95.736065059630 Magnitude (Debye) : 1.41926 N 1.583150 -2.009573 3.436144 H 1.561445 -1.050927 3.800363 H 0.915474 -2.461327 4.026382 C 1.147753 -1.912110 2.077281 H 0.130106 -1.391627 2.168162 H 1.904895 -1.275409 1.555332 H 1.039921 -2.891252 1.618967 Methylamine-30water-NPT-pos-1_09008 FINAL SINGLE POINT ENERGY -95.734373626069 Magnitude (Debye) : 1.42420 N 1.579896 -2.012136 3.435494 H 1.532849 -1.040386 3.819024 H 0.907989 -2.463397 4.006613 C 1.149515 -1.911398 2.082717 H 0.112250 -1.402020 2.156938 H 1.911443 -1.278374 1.585574 H 1.032119 -2.891806 1.627810 Methylamine-30water-NPT-pos-1_09009 FINAL SINGLE POINT ENERGY -95.734272757855 Magnitude (Debye) : 1.44825 N 1.577774 -2.013618 3.435966 H 1.505834 -1.038160 3.833383 H 0.892470 -2.474730 3.990013 C 1.149896 -1.909709 2.087887 H 0.107282 -1.417330 2.137475 H 1.911022 -1.286082 1.614419 H 1.025741 -2.891587 1.635970 Methylamine-30water-NPT-pos-1_09010 FINAL SINGLE POINT ENERGY -95.735614666907 Magnitude (Debye) : 1.49028 N 1.576545 -2.013889 3.437853 H 1.480951 -1.046821 3.842160 H 0.870652 -2.494706 3.976370 C 1.148710 -1.907316 2.092716 H 0.115051 -1.436213 2.111293 H 1.906287 -1.295660 1.638233 H 1.021709 -2.890665 1.643206 Methylamine-30water-NPT-pos-1_09011 FINAL SINGLE POINT ENERGY -95.736964238525 Magnitude (Debye) : 1.54241 N 1.575748 -2.013248 3.441463 H 1.458373 -1.065335 3.845847 H 0.847646 -2.520204 3.963214 C 1.145969 -1.904652 2.097146 H 0.132508 -1.456153 2.080387 H 1.900934 -1.303743 1.653429 H 1.020890 -2.889314 1.649344 Methylamine-30water-NPT-pos-1_09012 FINAL SINGLE POINT ENERGY -95.737280852879 Magnitude (Debye) : 1.59264 N 1.574891 -2.012298 3.446956 H 1.437784 -1.089189 3.846700 H 0.829355 -2.547300 3.947959 C 1.142005 -1.902203 2.101121 H 0.153697 -1.473612 2.046879 H 1.898241 -1.307722 1.657478 H 1.024032 -2.888016 1.654249 Methylamine-30water-NPT-pos-1_09013 FINAL SINGLE POINT ENERGY -95.736945050852 Magnitude (Debye) : 1.62914 N 1.573604 -2.011781 3.454223 H 1.418325 -1.111149 3.848395 H 0.820253 -2.572770 3.929329 C 1.137530 -1.900368 2.104557 H 0.170663 -1.484564 2.012571 H 1.899435 -1.306982 1.649877 H 1.031653 -2.887366 1.657832 Methylamine-30water-NPT-pos-1_09014 FINAL SINGLE POINT ENERGY -95.737628919960 Magnitude (Debye) : 1.64398 N 1.571686 -2.012342 3.462912 H 1.398816 -1.123745 3.854861 H 0.822374 -2.594835 3.907700 C 1.133435 -1.899322 2.107329 H 0.176339 -1.485795 1.978730 H 1.903127 -1.303146 1.632402 H 1.043912 -2.887852 1.660106 Methylamine-30water-NPT-pos-1_09015 FINAL SINGLE POINT ENERGY -95.739840445816 Magnitude (Debye) : 1.63458 N 1.569084 -2.014190 3.472567 H 1.378465 -1.123563 3.868271 H 0.835025 -2.613492 3.884947 C 1.130362 -1.898953 2.109267 H 0.168572 -1.476633 1.946467 H 1.906277 -1.299088 1.608444 H 1.060478 -2.889620 1.661253 Methylamine-30water-NPT-pos-1_09016 FINAL SINGLE POINT ENERGY -95.741442641313 Magnitude (Debye) : 1.60383 N 1.565850 -2.016899 3.482758 H 1.357562 -1.113862 3.887747 H 0.854886 -2.630649 3.864132 C 1.128450 -1.898916 2.110157 H 0.151466 -1.459550 1.917376 H 1.905765 -1.297599 1.581927 H 1.080492 -2.892363 1.661643 Methylamine-30water-NPT-pos-1_09017 FINAL SINGLE POINT ENERGY -95.740897558665 Magnitude (Debye) : 1.55972 N 1.562128 -2.019602 3.493098 H 1.337289 -1.102331 3.910273 H 0.876767 -2.649814 3.848905 C 1.127467 -1.898803 2.109801 H 0.132432 -1.438914 1.893498 H 1.899538 -1.300486 1.556424 H 1.102657 -2.895415 1.661787 Methylamine-30water-NPT-pos-1_09018 FINAL SINGLE POINT ENERGY -95.739524543217 Magnitude (Debye) : 1.51335 N 1.558099 -2.021411 3.503236 H 1.318865 -1.096686 3.932608 H 0.895607 -2.674644 3.842346 C 1.127075 -1.898312 2.108107 H 0.118403 -1.419225 1.876729 H 1.887140 -1.308210 1.534582 H 1.125410 -2.897999 1.662231 Methylamine-30water-NPT-pos-1_09019 FINAL SINGLE POINT ENERGY -95.739253929615 Magnitude (Debye) : 1.47553 N 1.553832 -2.021816 3.512903 H 1.302892 -1.101858 3.952539 H 0.909270 -2.706344 3.845535 C 1.126959 -1.897316 2.105142 H 0.113908 -1.404053 1.868341 H 1.869825 -1.319828 1.517805 H 1.147102 -2.899501 1.663437 Methylamine-30water-NPT-pos-1_09020 FINAL SINGLE POINT ENERGY -95.740068155998 Magnitude (Debye) : 1.45366 N 1.549224 -2.020866 3.521941 H 1.289091 -1.119054 3.969350 H 0.919709 -2.742060 3.857005 C 1.126862 -1.895876 2.101158 H 0.120670 -1.395649 1.868816 H 1.850446 -1.333138 1.506115 H 1.166166 -2.899683 1.665687 Methylamine-30water-NPT-pos-1_09021 FINAL SINGLE POINT ENERGY -95.740652615718 Magnitude (Debye) : 1.44966 N 1.544123 -2.019100 3.530249 H 1.276269 -1.145637 3.983971 H 0.931126 -2.776214 3.873675 C 1.126618 -1.894218 2.096578 H 0.137639 -1.394800 1.877828 H 1.833030 -1.345059 1.498281 H 1.181255 -2.898768 1.669034 Methylamine-30water-NPT-pos-1_09022 FINAL SINGLE POINT ENERGY -95.740214693033 Magnitude (Debye) : 1.45936 N 1.538504 -2.017314 3.537695 H 1.262394 -1.175593 3.998897 H 0.947284 -2.803355 3.892222 C 1.126222 -1.892680 2.091948 H 0.160995 -1.400683 1.894238 H 1.821852 -1.352397 1.492421 H 1.191362 -2.897386 1.673307 Methylamine-30water-NPT-pos-1_09023 FINAL SINGLE POINT ENERGY -95.739338278338 Magnitude (Debye) : 1.47380 N 1.532520 -2.016290 3.544079 H 1.245038 -1.201309 4.017439 H 0.970072 -2.820183 3.909962 C 1.125937 -1.891637 2.087819 H 0.184257 -1.410768 1.916151 H 1.819968 -1.352967 1.487131 H 1.195911 -2.896379 1.678131 Methylamine-30water-NPT-pos-1_09024 FINAL SINGLE POINT ENERGY -95.739275656180 Magnitude (Debye) : 1.48292 N 1.526427 -2.016455 3.549224 H 1.222493 -1.217328 4.041750 H 0.999199 -2.826397 3.925258 C 1.126318 -1.891389 2.084618 H 0.199312 -1.421214 1.941207 H 1.827862 -1.346564 1.482575 H 1.194789 -2.896554 1.683005 Methylamine-30water-NPT-pos-1_09025 FINAL SINGLE POINT ENERGY -95.740136231950 Magnitude (Debye) : 1.47957 N 1.520467 -2.017608 3.553099 H 1.195109 -1.223810 4.070605 H 1.032396 -2.824882 3.937748 C 1.127986 -1.892048 2.082573 H 0.199419 -1.428379 1.967217 H 1.843206 -1.335019 1.480616 H 1.188294 -2.898433 1.687380 Methylamine-30water-NPT-pos-1_09026 FINAL SINGLE POINT ENERGY -95.740573926778 Magnitude (Debye) : 1.46118 N 1.514818 -2.018998 3.555822 H 1.165343 -1.225851 4.099462 H 1.065979 -2.821321 3.948402 C 1.131209 -1.893440 2.081728 H 0.183348 -1.430979 1.992743 H 1.861950 -1.321301 1.483850 H 1.177019 -2.902074 1.690772 Methylamine-30water-NPT-pos-1_09027 FINAL SINGLE POINT ENERGY -95.739767303823 Magnitude (Debye) : 1.42998 N 1.509618 -2.019716 3.557548 H 1.136377 -1.229612 4.122845 H 1.096071 -2.822571 3.959001 C 1.135697 -1.895174 2.082055 H 0.156590 -1.430745 2.016968 H 1.879853 -1.308384 1.494405 H 1.161752 -2.906973 1.692860 Methylamine-30water-NPT-pos-1_09028 FINAL SINGLE POINT ENERGY -95.738606561302 Magnitude (Debye) : 1.39300 N 1.504938 -2.019149 3.558431 H 1.110723 -1.239334 4.136603 H 1.120407 -2.833375 3.970675 C 1.140792 -1.896839 2.083551 H 0.128034 -1.430801 2.039163 H 1.893642 -1.298459 1.513188 H 1.143432 -2.912079 1.693542 Methylamine-30water-NPT-pos-1_09029 FINAL SINGLE POINT ENERGY -95.738013075118 Magnitude (Debye) : 1.36052 N 1.500758 -2.017270 3.558674 H 1.089505 -1.256311 4.138951 H 1.139426 -2.853380 3.982388 C 1.145767 -1.898188 2.086274 H 0.105868 -1.433755 2.058476 H 1.901605 -1.292551 1.539648 H 1.123154 -2.915995 1.692931 Methylamine-30water-NPT-pos-1_09030 FINAL SINGLE POINT ENERGY -95.737790996621 Magnitude (Debye) : 1.34238 N 1.497044 -2.014615 3.558510 H 1.072207 -1.278820 4.130772 H 1.155474 -2.877581 3.991130 C 1.149987 -1.899191 2.090327 H 0.095522 -1.440874 2.074075 H 1.903801 -1.290391 1.571835 H 1.102172 -2.917331 1.691277 Methylamine-30water-NPT-pos-1_09031 FINAL SINGLE POINT ENERGY -95.737496751775 Magnitude (Debye) : 1.34435 N 1.493864 -2.012039 3.558084 H 1.056622 -1.302428 4.115515 H 1.171054 -2.899606 3.993623 C 1.152959 -1.900004 2.095833 H 0.099229 -1.452027 2.085346 H 1.901978 -1.290479 1.606675 H 1.081863 -2.915124 1.688852 Methylamine-30water-NPT-pos-1_09032 FINAL SINGLE POINT ENERGY -95.737348390408 Magnitude (Debye) : 1.36591 N 1.491425 -2.010416 3.557396 H 1.039276 -1.321067 4.098386 H 1.187748 -2.914595 3.987781 C 1.154378 -1.900897 2.102894 H 0.116037 -1.465799 2.091992 H 1.899100 -1.290457 1.640483 H 1.063643 -2.909163 1.685834 Methylamine-30water-NPT-pos-1_09033 FINAL SINGLE POINT ENERGY -95.737954586758 Magnitude (Debye) : 1.40019 N 1.489969 -2.010355 3.556391 H 1.016949 -1.329699 4.084168 H 1.205950 -2.920554 3.973313 C 1.154224 -1.902163 2.111527 H 0.141768 -1.479560 2.094046 H 1.898298 -1.287958 1.669785 H 1.048865 -2.900136 1.682218 Methylamine-30water-NPT-pos-1_09034 FINAL SINGLE POINT ENERGY -95.738769119486 Magnitude (Debye) : 1.43684 N 1.489594 -2.011906 3.555124 H 0.989049 -1.327715 4.074460 H 1.224934 -2.918763 3.951781 C 1.152868 -1.904012 2.121608 H 0.169182 -1.489609 2.091790 H 1.901429 -1.281784 1.692250 H 1.038708 -2.889524 1.677806 Methylamine-30water-NPT-pos-1_09035 FINAL SINGLE POINT ENERGY -95.738535712212 Magnitude (Debye) : 1.46615 N 1.490172 -2.014505 3.553796 H 0.958575 -1.319662 4.067172 H 1.243058 -2.913734 3.926407 C 1.151042 -1.906493 2.132844 H 0.189371 -1.491776 2.085605 H 1.908115 -1.272658 1.707184 H 1.034048 -2.879233 1.672292 Methylamine-30water-NPT-pos-1_09036 FINAL SINGLE POINT ENERGY -95.737710515333 Magnitude (Debye) : 1.48167 N 1.491452 -2.017256 3.552625 H 0.930395 -1.312308 4.058882 H 1.258198 -2.912218 3.901397 C 1.149522 -1.909446 2.144810 H 0.195435 -1.483011 2.075897 H 1.916056 -1.262889 1.715293 H 1.035342 -2.870991 1.665466 Methylamine-30water-NPT-pos-1_09037 FINAL SINGLE POINT ENERGY -95.737592478457 Magnitude (Debye) : 1.48085 N 1.493182 -2.019371 3.551773 H 0.908814 -1.311311 4.047282 H 1.268593 -2.920258 3.880507 C 1.148660 -1.912486 2.156980 H 0.186785 -1.463356 2.063307 H 1.922255 -1.255256 1.718003 H 1.042549 -2.865723 1.657469 Methylamine-30water-NPT-pos-1_09038 FINAL SINGLE POINT ENERGY -95.737853659843 Magnitude (Debye) : 1.46545 N 1.495155 -2.020587 3.551383 H 0.896129 -1.319566 4.032161 H 1.273788 -2.939116 3.865409 C 1.148263 -1.915098 2.168748 H 0.169417 -1.436343 2.049054 H 1.924201 -1.251980 1.716863 H 1.055125 -2.863231 1.648958 Methylamine-30water-NPT-pos-1_09039 FINAL SINGLE POINT ENERGY -95.737131558035 Magnitude (Debye) : 1.44192 N 1.497246 -2.021285 3.551594 H 0.892082 -1.336754 4.015465 H 1.274810 -2.963994 3.855422 C 1.147868 -1.916806 2.179471 H 0.151764 -1.407251 2.034867 H 1.920547 -1.254181 1.713194 H 1.072107 -2.862374 1.641070 Methylamine-30water-NPT-pos-1_09040 FINAL SINGLE POINT ENERGY -95.735147259823 Magnitude (Debye) : 1.41966 N 1.499480 -2.022267 3.552466 H 0.893821 -1.359451 4.000990 H 1.273395 -2.987195 3.848797 C 1.147042 -1.917314 2.188556 H 0.140789 -1.381115 2.022579 H 1.911328 -1.261738 1.707915 H 1.092206 -2.861632 1.635170 Methylamine-30water-NPT-pos-1_09041 FINAL SINGLE POINT ENERGY -95.733272380039 Magnitude (Debye) : 1.40783 N 1.502051 -2.024406 3.553928 H 0.896570 -1.381997 3.993621 H 1.271161 -3.002151 3.844013 C 1.145494 -1.916533 2.195545 H 0.140509 -1.361695 2.013759 H 1.897940 -1.273350 1.701456 H 1.113907 -2.859752 1.632504 Methylamine-30water-NPT-pos-1_09042 FINAL SINGLE POINT ENERGY -95.733389064498 Magnitude (Debye) : 1.41242 N 1.505198 -2.028320 3.555842 H 0.895724 -1.398889 3.997624 H 1.269189 -3.005556 3.840309 C 1.143093 -1.914543 2.200176 H 0.151940 -1.351182 2.009503 H 1.882919 -1.286765 1.693747 H 1.135581 -2.856208 1.633881 Methylamine-30water-NPT-pos-1_09043 FINAL SINGLE POINT ENERGY -95.735593407292 Magnitude (Debye) : 1.43462 N 1.508990 -2.034084 3.558140 H 0.890030 -1.408120 4.014287 H 1.267861 -2.997987 3.837741 C 1.139870 -1.911548 2.202417 H 0.173298 -1.350090 2.010289 H 1.869464 -1.299230 1.684367 H 1.155610 -2.851397 1.639478 Methylamine-30water-NPT-pos-1_09044 FINAL SINGLE POINT ENERGY -95.737592249059 Magnitude (Debye) : 1.46964 N 1.513226 -2.041148 3.560882 H 0.882866 -1.412322 4.040939 H 1.266765 -2.983825 3.837130 C 1.136072 -1.907826 2.202447 H 0.200014 -1.357073 2.015855 H 1.860619 -1.308199 1.672941 H 1.172546 -2.846526 1.648806 Methylamine-30water-NPT-pos-1_09045 FINAL SINGLE POINT ENERGY -95.737591646329 Magnitude (Debye) : 1.50742 N 1.517596 -2.048575 3.564163 H 0.879915 -1.416308 4.072537 H 1.264757 -2.970384 3.839857 C 1.132235 -1.903713 2.200599 H 0.224781 -1.368790 2.025130 H 1.858264 -1.312142 1.659689 H 1.185254 -2.843260 1.660855 Methylamine-30water-NPT-pos-1_09046 FINAL SINGLE POINT ENERGY -95.736793626704 Magnitude (Debye) : 1.53677 N 1.521863 -2.055446 3.568011 H 0.885998 -1.424022 4.104048 H 1.260456 -2.965340 3.847232 C 1.129162 -1.899566 2.197285 H 0.238548 -1.380363 2.036428 H 1.862397 -1.311005 1.645800 H 1.192985 -2.843180 1.674361 Methylamine-30water-NPT-pos-1_09047 FINAL SINGLE POINT ENERGY -95.737781658655 Magnitude (Debye) : 1.54964 N 1.525900 -2.061276 3.572385 H 0.903412 -1.437094 4.131946 H 1.253291 -2.972572 3.859349 C 1.127650 -1.895663 2.192895 H 0.233847 -1.387353 2.048144 H 1.871158 -1.306034 1.633277 H 1.195355 -2.847207 1.688123 Methylamine-30water-NPT-pos-1_09048 FINAL SINGLE POINT ENERGY -95.740342497435 Magnitude (Debye) : 1.54227 N 1.529660 -2.066209 3.577208 H 0.931613 -1.454601 4.154839 H 1.244301 -2.989664 3.874360 C 1.128035 -1.892040 2.187727 H 0.209617 -1.388622 2.059614 H 1.881557 -1.299114 1.624340 H 1.192260 -2.855200 1.701251 Methylamine-30water-NPT-pos-1_09049 FINAL SINGLE POINT ENERGY -95.741638339868 Magnitude (Debye) : 1.51522 N 1.533185 -2.070871 3.582321 H 0.967557 -1.473288 4.173652 H 1.235696 -3.009930 3.889130 C 1.129997 -1.888492 2.182011 H 0.172542 -1.386990 2.071128 H 1.890480 -1.292074 1.620747 H 1.183814 -2.865873 1.713254 Methylamine-30water-NPT-pos-1_09050 FINAL SINGLE POINT ENERGY -95.740526861121 Magnitude (Debye) : 1.47421 N 1.536639 -2.076036 3.587425 H 1.006583 -1.488236 4.191334 H 1.229711 -3.026460 3.900615 C 1.132833 -1.884791 2.175996 H 0.132984 -1.386794 2.083140 H 1.895553 -1.286177 1.623335 H 1.170384 -2.877084 1.723980 Methylamine-30water-NPT-pos-1_09051 FINAL SINGLE POINT ENERGY -95.738763327119 Magnitude (Debye) : 1.42942 N 1.540253 -2.082333 3.592135 H 1.044126 -1.494492 4.211476 H 1.227783 -3.034729 3.906807 C 1.135795 -1.880873 2.170021 H 0.100314 -1.391397 2.095728 H 1.895688 -1.281839 1.631801 H 1.152650 -2.886394 1.733426 Methylamine-30water-NPT-pos-1_09052 FINAL SINGLE POINT ENERGY -95.738231638217 Magnitude (Debye) : 1.39198 N 1.544175 -2.089993 3.596150 H 1.077952 -1.489628 4.235655 H 1.230196 -3.033479 3.907083 C 1.138238 -1.876863 2.164509 H 0.080829 -1.402333 2.108600 H 1.891312 -1.278501 1.644719 H 1.131627 -2.891693 1.741539 Methylamine-30water-NPT-pos-1_09053 FINAL SINGLE POINT ENERGY -95.738641553357 Magnitude (Debye) : 1.36984 N 1.548401 -2.098712 3.599387 H 1.109040 -1.475412 4.261499 H 1.235970 -3.024868 3.902246 C 1.139664 -1.873016 2.159936 H 0.077427 -1.419388 2.121288 H 1.884245 -1.274716 1.659763 H 1.108619 -2.891708 1.748059 Methylamine-30water-NPT-pos-1_09054 FINAL SINGLE POINT ENERGY -95.738621835651 Magnitude (Debye) : 1.36491 N 1.552870 -2.107742 3.601915 H 1.140047 -1.456743 4.283775 H 1.242896 -3.014242 3.894410 C 1.139767 -1.869637 2.156768 H 0.089654 -1.440830 2.133332 H 1.877122 -1.268579 1.674231 H 1.085130 -2.886314 1.752456 Methylamine-30water-NPT-pos-1_09055 FINAL SINGLE POINT ENERGY -95.737767359295 Magnitude (Debye) : 1.37228 N 1.557591 -2.116176 3.603792 H 1.173162 -1.439073 4.297229 H 1.247988 -3.008817 3.886508 C 1.138555 -1.867008 2.155394 H 0.113518 -1.463527 2.144422 H 1.872333 -1.258555 1.685845 H 1.062756 -2.876582 1.753947 Methylamine-30water-NPT-pos-1_09056 FINAL SINGLE POINT ENERGY -95.736687503980 Magnitude (Debye) : 1.38229 N 1.562634 -2.123325 3.605007 H 1.209054 -1.426441 4.298653 H 1.248670 -3.014306 3.881124 C 1.136475 -1.865328 2.156057 H 0.141283 -1.483043 2.154497 H 1.870840 -1.244426 1.693524 H 1.043045 -2.864544 1.751596 Methylamine-30water-NPT-pos-1_09057 FINAL SINGLE POINT ENERGY -95.736004358686 Magnitude (Debye) : 1.38490 N 1.568044 -2.129081 3.605501 H 1.246814 -1.420518 4.287702 H 1.244260 -3.030864 3.879166 C 1.134393 -1.864688 2.158822 H 0.162394 -1.494189 2.163787 H 1.871710 -1.227652 1.697635 H 1.027341 -2.852611 1.744512 Methylamine-30water-NPT-pos-1_09058 FINAL SINGLE POINT ENERGY -95.736286724812 Magnitude (Debye) : 1.37357 N 1.573801 -2.133966 3.605166 H 1.284305 -1.420196 4.267046 H 1.236295 -3.052586 3.879726 C 1.133218 -1.865050 2.163601 H 0.167446 -1.492671 2.172726 H 1.872694 -1.210813 1.699555 H 1.016618 -2.842709 1.732166 Methylamine-30water-NPT-pos-1_09059 FINAL SINGLE POINT ENERGY -95.737410282684 Magnitude (Debye) : 1.34598 N 1.579880 -2.138859 3.603774 H 1.318687 -1.421622 4.241983 H 1.227348 -3.071301 3.881216 C 1.133320 -1.866204 2.170206 H 0.154280 -1.477493 2.181729 H 1.871319 -1.196570 1.700962 H 1.011347 -2.835463 1.714741 Methylamine-30water-NPT-pos-1_09060 FINAL SINGLE POINT ENERGY -95.738479405234 Magnitude (Debye) : 1.30451 N 1.586294 -2.144621 3.601012 H 1.347233 -1.419390 4.218952 H 1.219673 -3.080507 3.882452 C 1.134311 -1.867797 2.178385 H 0.129662 -1.451769 2.191016 H 1.865805 -1.186829 1.703270 H 1.011470 -2.829913 1.693334 Methylamine-30water-NPT-pos-1_09061 FINAL SINGLE POINT ENERGY -95.739461285838 Magnitude (Debye) : 1.25776 N 1.593072 -2.151746 3.596668 H 1.368421 -1.409630 4.202600 H 1.214454 -3.077226 3.883095 C 1.135422 -1.869471 2.187843 H 0.104192 -1.420881 2.200660 H 1.855538 -1.182332 1.707339 H 1.016488 -2.824007 1.669844 Methylamine-30water-NPT-pos-1_09062 FINAL SINGLE POINT ENERGY -95.740355689685 Magnitude (Debye) : 1.21961 N 1.600220 -2.160097 3.590808 H 1.382626 -1.393243 4.193153 H 1.211484 -3.062423 3.883747 C 1.135929 -1.870980 2.198253 H 0.086892 -1.390208 2.210722 H 1.841205 -1.182559 1.713347 H 1.025551 -2.815516 1.646586 Methylamine-30water-NPT-pos-1_09063 FINAL SINGLE POINT ENERGY -95.740628223434 Magnitude (Debye) : 1.20427 N 1.607753 -2.168947 3.583740 H 1.391650 -1.375634 4.187024 H 1.209060 -3.040782 3.885931 C 1.135320 -1.872202 2.209280 H 0.083178 -1.363988 2.221339 H 1.824662 -1.185850 1.720809 H 1.037543 -2.802892 1.625789 Methylamine-30water-NPT-pos-1_09064 FINAL SINGLE POINT ENERGY -95.740598248292 Magnitude (Debye) : 1.22032 N 1.615747 -2.177319 3.575835 H 1.397628 -1.363251 4.179777 H 1.204292 -3.019468 3.891843 C 1.133313 -1.873093 2.220604 H 0.094859 -1.345006 2.232746 H 1.808558 -1.189775 1.728761 H 1.051154 -2.785782 1.609159 Methylamine-30water-NPT-pos-1_09065 FINAL SINGLE POINT ENERGY -95.741388502761 Magnitude (Debye) : 1.26726 N 1.624309 -2.184434 3.567430 H 1.402299 -1.360562 4.168422 H 1.194330 -3.005057 3.903454 C 1.129877 -1.873636 2.231923 H 0.120473 -1.334487 2.245262 H 1.795687 -1.191801 1.736161 H 1.064980 -2.765157 1.597558 Methylamine-30water-NPT-pos-1_09066 FINAL SINGLE POINT ENERGY -95.742684769394 Magnitude (Debye) : 1.33579 N 1.633441 -2.190083 3.558876 H 1.406752 -1.368822 4.152250 H 1.178397 -2.999575 3.920951 C 1.125276 -1.873813 2.242940 H 0.155359 -1.331871 2.259258 H 1.788155 -1.190153 1.742431 H 1.077645 -2.743139 1.590869 Methylamine-30water-NPT-pos-1_09067 FINAL SINGLE POINT ENERGY -95.742235819893 Magnitude (Debye) : 1.41105 N 1.642980 -2.194708 3.550572 H 1.411386 -1.385906 4.132885 H 1.158784 -2.999508 3.941936 C 1.120125 -1.873614 2.253339 H 0.191615 -1.334481 2.275125 H 1.786711 -1.184456 1.747862 H 1.087944 -2.722542 1.588087 Methylamine-30water-NPT-pos-1_09068 FINAL SINGLE POINT ENERGY -95.739172493926 Magnitude (Debye) : 1.47770 N 1.652679 -2.199138 3.542885 H 1.415968 -1.406726 4.113964 H 1.139596 -2.998989 3.962438 C 1.115337 -1.873086 2.262788 H 0.218875 -1.337640 2.293250 H 1.790601 -1.175759 1.753571 H 1.094930 -2.706184 1.587693 Methylamine-30water-NPT-pos-1_09069 FINAL SINGLE POINT ENERGY -95.736168410913 Magnitude (Debye) : 1.52506 N 1.662329 -2.204227 3.536070 H 1.419901 -1.424619 4.100140 H 1.124761 -2.993394 3.978639 C 1.111840 -1.872301 2.270951 H 0.227526 -1.336350 2.313946 H 1.797923 -1.165941 1.761031 H 1.097928 -2.696105 1.588253 Methylamine-30water-NPT-pos-1_09070 FINAL SINGLE POINT ENERGY -95.735983174915 Magnitude (Debye) : 1.54910 N 1.671785 -2.210531 3.530315 H 1.422903 -1.434174 4.095036 H 1.116803 -2.980893 3.987987 C 1.110096 -1.871186 2.277535 H 0.214191 -1.328688 2.337224 H 1.806224 -1.156952 1.771498 H 1.096455 -2.692948 1.589006 Methylamine-30water-NPT-pos-1_09071 FINAL SINGLE POINT ENERGY -95.737460191910 Magnitude (Debye) : 1.55170 N 1.680930 -2.218068 3.525834 H 1.425825 -1.434265 4.099031 H 1.116380 -2.962577 3.989656 C 1.109853 -1.869429 2.282336 H 0.184226 -1.317560 2.362459 H 1.813100 -1.150212 1.785563 H 1.090187 -2.695790 1.590136 Methylamine-30water-NPT-pos-1_09072 FINAL SINGLE POINT ENERGY -95.737841770375 Magnitude (Debye) : 1.53984 N 1.689674 -2.226317 3.522865 H 1.430698 -1.428373 4.109027 H 1.122135 -2.942149 3.984694 C 1.110423 -1.866665 2.285281 H 0.147862 -1.308409 2.388379 H 1.816714 -1.146282 1.802923 H 1.079027 -2.702502 1.592595 Methylamine-30water-NPT-pos-1_09073 FINAL SINGLE POINT ENERGY -95.736547985427 Magnitude (Debye) : 1.52432 N 1.698016 -2.234449 3.521546 H 1.439799 -1.421975 4.120453 H 1.130814 -2.925336 3.975911 C 1.111081 -1.862716 2.286449 H 0.114926 -1.306001 2.413463 H 1.816201 -1.144709 1.822325 H 1.063208 -2.710429 1.597599 Methylamine-30water-NPT-pos-1_09074 FINAL SINGLE POINT ENERGY -95.735318636215 Magnitude (Debye) : 1.51661 N 1.706059 -2.241633 3.521829 H 1.454688 -1.419804 4.129417 H 1.138147 -2.918472 3.967071 C 1.111240 -1.857656 2.286073 H 0.092362 -1.313035 2.436340 H 1.811862 -1.144039 1.841695 H 1.043333 -2.717095 1.606072 Methylamine-30water-NPT-pos-1_09075 FINAL SINGLE POINT ENERGY -95.736097095221 Magnitude (Debye) : 1.52440 N 1.713901 -2.247334 3.523554 H 1.475781 -1.424513 4.133824 H 1.141005 -2.925771 3.961057 C 1.110485 -1.851769 2.284529 H 0.083843 -1.330098 2.456026 H 1.805058 -1.142068 1.858470 H 1.020333 -2.720739 1.618243 Methylamine-30water-NPT-pos-1_09076 FINAL SINGLE POINT ENERGY -95.738663863821 Magnitude (Debye) : 1.54810 N 1.721477 -2.251533 3.526563 H 1.502339 -1.436292 4.133710 H 1.139685 -2.946685 3.958050 C 1.108598 -1.845455 2.282284 H 0.089891 -1.355923 2.472072 H 1.797662 -1.136471 1.870148 H 0.995391 -2.720618 1.633466 Methylamine-30water-NPT-pos-1_09077 FINAL SINGLE POINT ENERGY -95.740686202744 Magnitude (Debye) : 1.58055 N 1.728560 -2.254718 3.530684 H 1.532650 -1.452810 4.131244 H 1.137832 -2.976075 3.955723 C 1.105641 -1.839124 2.279812 H 0.107757 -1.387516 2.484728 H 1.791130 -1.125743 1.874958 H 0.969840 -2.717105 1.650241 Methylamine-30water-NPT-pos-1_09078 FINAL SINGLE POINT ENERGY -95.740215060475 Magnitude (Debye) : 1.60964 N 1.734911 -2.257661 3.535626 H 1.564388 -1.469595 4.130375 H 1.140034 -3.007048 3.951162 C 1.102059 -1.833120 2.277498 H 0.131116 -1.420250 2.495146 H 1.785651 -1.110048 1.872372 H 0.945078 -2.711549 1.666455 Methylamine-30water-NPT-pos-1_09079 FINAL SINGLE POINT ENERGY -95.737867516081 Magnitude (Debye) : 1.62296 N 1.740393 -2.261116 3.540956 H 1.595219 -1.481512 4.135617 H 1.149644 -3.033696 3.942446 C 1.098671 -1.827699 2.275576 H 0.150433 -1.448335 2.505446 H 1.779975 -1.091321 1.863162 H 0.922463 -2.705841 1.679804 Methylamine-30water-NPT-pos-1_09080 FINAL SINGLE POINT ENERGY -95.736582143649 Magnitude (Debye) : 1.61237 N 1.744977 -2.265501 3.546232 H 1.623512 -1.485651 4.149732 H 1.167863 -3.052504 3.929188 C 1.096392 -1.823008 2.274150 H 0.155834 -1.466344 2.518123 H 1.772057 -1.072508 1.848986 H 0.903210 -2.701695 1.688385 Methylamine-30water-NPT-pos-1_09081 FINAL SINGLE POINT ENERGY -95.737662659911 Magnitude (Debye) : 1.57596 N 1.748730 -2.270686 3.551148 H 1.648586 -1.483671 4.171787 H 1.193616 -3.062955 3.912505 C 1.095685 -1.819034 2.273306 H 0.142928 -1.471643 2.534460 H 1.759971 -1.056481 1.831823 H 0.888274 -2.699866 1.691261 Methylamine-30water-NPT-pos-1_09082 FINAL SINGLE POINT ENERGY -95.738738008378 Magnitude (Debye) : 1.51770 N 1.751838 -2.276024 3.555536 H 1.670264 -1.480929 4.197643 H 1.223735 -3.067792 3.894797 C 1.096223 -1.815614 2.273224 H 0.116289 -1.465528 2.553271 H 1.742604 -1.045227 1.813506 H 0.878282 -2.699755 1.688739 Methylamine-30water-NPT-pos-1_09083 FINAL SINGLE POINT ENERGY -95.737910925285 Magnitude (Debye) : 1.44725 N 1.754609 -2.280610 3.559252 H 1.688339 -1.483337 4.222326 H 1.253581 -3.072650 3.879276 C 1.097163 -1.812568 2.274151 H 0.085937 -1.451734 2.571610 H 1.719991 -1.039473 1.795443 H 0.873520 -2.699689 1.682190 Methylamine-30water-NPT-pos-1_09084 FINAL SINGLE POINT ENERGY -95.736565381295 Magnitude (Debye) : 1.37860 N 1.757382 -2.283630 3.562125 H 1.702450 -1.494815 4.242121 H 1.278677 -3.083949 3.868897 C 1.097621 -1.809825 2.276306 H 0.061564 -1.434323 2.586472 H 1.693347 -1.038656 1.778467 H 0.873920 -2.697689 1.673537 Methylamine-30water-NPT-pos-1_09085 FINAL SINGLE POINT ENERGY -95.736703092928 Magnitude (Debye) : 1.32633 N 1.760351 -2.284739 3.564015 H 1.712175 -1.516262 4.255605 H 1.297118 -3.104848 3.864813 C 1.096931 -1.807426 2.279845 H 0.049674 -1.416625 2.595816 H 1.664844 -1.041144 1.762837 H 0.879050 -2.692264 1.664687 Methylamine-30water-NPT-pos-1_09086 FINAL SINGLE POINT ENERGY -95.738052715834 Magnitude (Debye) : 1.30089 N 1.763469 -2.284272 3.564831 H 1.717145 -1.545432 4.263975 H 1.310648 -3.132530 3.865630 C 1.094703 -1.805457 2.284852 H 0.053153 -1.400979 2.598821 H 1.637173 -1.044722 1.748422 H 0.888110 -2.682922 1.657107 Methylamine-30water-NPT-pos-1_09087 FINAL SINGLE POINT ENERGY -95.739243813588 Magnitude (Debye) : 1.30454 N 1.766547 -2.283068 3.564472 H 1.717099 -1.577445 4.270876 H 1.322998 -3.160150 3.868385 C 1.090854 -1.803974 2.291322 H 0.071468 -1.388663 2.595868 H 1.612948 -1.047323 1.735085 H 0.899983 -2.670343 1.651588 Methylamine-30water-NPT-pos-1_09088 FINAL SINGLE POINT ENERGY -95.739782688037 Magnitude (Debye) : 1.33011 N 1.769422 -2.282064 3.562791 H 1.711901 -1.606318 4.281219 H 1.337472 -3.180954 3.870095 C 1.085640 -1.802961 2.299127 H 0.100692 -1.379726 2.588516 H 1.594165 -1.047775 1.723155 H 0.913344 -2.656233 1.648197 Methylamine-30water-NPT-pos-1_09089 FINAL SINGLE POINT ENERGY -95.739786647529 Magnitude (Debye) : 1.36400 N 1.772021 -2.281898 3.559715 H 1.701607 -1.627767 4.298487 H 1.355743 -3.190922 3.868638 C 1.079673 -1.802353 2.307983 H 0.133410 -1.372699 2.579450 H 1.581937 -1.046174 1.713687 H 0.926815 -2.642881 1.646445 Methylamine-30water-NPT-pos-1_09090 FINAL SINGLE POINT ENERGY -95.739305953353 Magnitude (Debye) : 1.39213 N 1.774361 -2.282670 3.555429 H 1.686648 -1.641594 4.321880 H 1.377691 -3.189619 3.863033 C 1.073851 -1.802120 2.317459 H 0.159425 -1.364577 2.572134 H 1.576545 -1.043644 1.708304 H 0.939118 -2.632504 1.645648 Methylamine-30water-NPT-pos-1_09091 FINAL SINGLE POINT ENERGY -95.738984192139 Magnitude (Debye) : 1.40512 N 1.776505 -2.283964 3.550362 H 1.667978 -1.651131 4.346328 H 1.401629 -3.180282 3.853490 C 1.069071 -1.802269 2.327080 H 0.168970 -1.351986 2.569741 H 1.577666 -1.041720 1.708738 H 0.949169 -2.626571 1.645388 Methylamine-30water-NPT-pos-1_09092 FINAL SINGLE POINT ENERGY -95.739489853989 Magnitude (Debye) : 1.40015 N 1.778539 -2.285076 3.544990 H 1.646939 -1.660537 4.365429 H 1.424720 -3.169378 3.841327 C 1.065751 -1.802720 2.336468 H 0.158252 -1.333835 2.573539 H 1.584556 -1.041718 1.716351 H 0.956078 -2.625382 1.645834 Methylamine-30water-NPT-pos-1_09093 FINAL SINGLE POINT ENERGY -95.740373287791 Magnitude (Debye) : 1.38059 N 1.780536 -2.285283 3.539659 H 1.624926 -1.672675 4.374347 H 1.443856 -3.164847 3.828457 C 1.063609 -1.803199 2.345429 H 0.132088 -1.312934 2.582309 H 1.596212 -1.044349 1.731793 H 0.959145 -2.628092 1.647740 Methylamine-30water-NPT-pos-1_09094 FINAL SINGLE POINT ENERGY -95.741275567758 Magnitude (Debye) : 1.35551 N 1.782490 -2.284180 3.534590 H 1.603067 -1.688402 4.371219 H 1.457120 -3.172322 3.816196 C 1.061953 -1.803365 2.353897 H 0.100147 -1.294323 2.593531 H 1.611539 -1.049556 1.754803 H 0.957898 -2.633085 1.652139 Methylamine-30water-NPT-pos-1_09095 FINAL SINGLE POINT ENERGY -95.741874830463 Magnitude (Debye) : 1.33690 N 1.784276 -2.281949 3.529936 H 1.581964 -1.706592 4.357538 H 1.464981 -3.191400 3.804170 C 1.060098 -1.802988 2.361848 H 0.071725 -1.282560 2.604833 H 1.629523 -1.056534 1.784165 H 0.952161 -2.638499 1.659902 Methylamine-30water-NPT-pos-1_09096 FINAL SINGLE POINT ENERGY -95.741604661273 Magnitude (Debye) : 1.33500 N 1.785705 -2.279320 3.525761 H 1.561488 -1.724425 4.337979 H 1.469838 -3.216014 3.790643 C 1.057557 -1.802007 2.369264 H 0.053283 -1.280384 2.614633 H 1.649305 -1.063901 1.817820 H 0.942070 -2.642693 1.671358 Methylamine-30water-NPT-pos-1_09097 FINAL SINGLE POINT ENERGY -95.740790647957 Magnitude (Debye) : 1.35475 N 1.786646 -2.277229 3.522011 H 1.540795 -1.738130 4.319376 H 1.474457 -3.238423 3.773903 C 1.054079 -1.800475 2.376121 H 0.048078 -1.288574 2.622239 H 1.670113 -1.070048 1.853191 H 0.928062 -2.644588 1.686082 Methylamine-30water-NPT-pos-1_09098 FINAL SINGLE POINT ENERGY -95.740487206083 Magnitude (Debye) : 1.39425 N 1.787065 -2.276455 3.518610 H 1.518888 -1.744626 4.308164 H 1.480818 -3.252712 3.753226 C 1.049661 -1.798496 2.382366 H 0.056265 -1.306083 2.627824 H 1.691027 -1.073612 1.887630 H 0.910828 -2.643848 1.702858 Methylamine-30water-NPT-pos-1_09099 FINAL SINGLE POINT ENERGY -95.740547468818 Magnitude (Debye) : 1.44474 N 1.786963 -2.277361 3.515660 H 1.495746 -1.743596 4.306978 H 1.489720 -3.256302 3.729077 C 1.044586 -1.796182 2.387902 H 0.074775 -1.330098 2.632451 H 1.710708 -1.073905 1.918850 H 0.891263 -2.640894 1.719835 Methylamine-30water-NPT-pos-1_09100 FINAL SINGLE POINT ENERGY -95.739227865028 Magnitude (Debye) : 1.49296 N 1.786307 -2.279810 3.513516 H 1.473038 -1.738105 4.313447 H 1.500776 -3.250359 3.702919 C 1.039467 -1.793673 2.392573 H 0.097056 -1.356068 2.638118 H 1.727312 -1.071067 1.945144 H 0.870404 -2.636709 1.734841 Methylamine-30water-NPT-pos-1_09101 FINAL SINGLE POINT ENERGY -95.735967544042 Magnitude (Debye) : 1.52616 N 1.785045 -2.283274 3.512612 H 1.453520 -1.732944 4.322488 H 1.512545 -3.239732 3.676903 C 1.035168 -1.791151 2.396177 H 0.113731 -1.378244 2.647582 H 1.738736 -1.065848 1.965384 H 0.849358 -2.632430 1.745836 Methylamine-30water-NPT-pos-1_09102 FINAL SINGLE POINT ENERGY -95.733281655496 Magnitude (Debye) : 1.53659 N 1.783156 -2.287036 3.513246 H 1.439768 -1.732442 4.329424 H 1.522897 -3.232005 3.653392 C 1.032498 -1.788795 2.398532 H 0.116001 -1.391491 2.663439 H 1.743091 -1.059162 1.978897 H 0.829220 -2.628802 1.751415 Methylamine-30water-NPT-pos-1_09103 FINAL SINGLE POINT ENERGY -95.733624354732 Magnitude (Debye) : 1.52253 N 1.780649 -2.290468 3.515499 H 1.433279 -1.739218 4.331745 H 1.529891 -3.234561 3.634286 C 1.031689 -1.786637 2.399606 H 0.101397 -1.393928 2.686416 H 1.739172 -1.051665 1.985359 H 0.810975 -2.625751 1.751175 Methylamine-30water-NPT-pos-1_09104 FINAL SINGLE POINT ENERGY -95.735847814755 Magnitude (Debye) : 1.48777 N 1.777528 -2.293375 3.519238 H 1.434059 -1.753754 4.329658 H 1.532947 -3.250077 3.620391 C 1.032196 -1.784537 2.399598 H 0.075938 -1.387717 2.714389 H 1.726754 -1.043515 1.984728 H 0.795441 -2.622327 1.745760 Methylamine-30water-NPT-pos-1_09105 FINAL SINGLE POINT ENERGY -95.737195158674 Magnitude (Debye) : 1.44190 N 1.773783 -2.296131 3.524119 H 1.440535 -1.774357 4.326154 H 1.533248 -3.274445 3.611435 C 1.033067 -1.782327 2.398867 H 0.049673 -1.376992 2.743424 H 1.706632 -1.034379 1.977218 H 0.783236 -2.617089 1.736573 Methylamine-30water-NPT-pos-1_09106 FINAL SINGLE POINT ENERGY -95.736953272234 Magnitude (Debye) : 1.39813 N 1.769460 -2.299457 3.529591 H 1.449829 -1.797532 4.326541 H 1.532832 -3.299678 3.606655 C 1.033404 -1.779918 2.397810 H 0.031374 -1.365610 2.769497 H 1.680407 -1.023650 1.963324 H 0.774738 -2.608720 1.725287 Methylamine-30water-NPT-pos-1_09107 FINAL SINGLE POINT ENERGY -95.736888667162 Magnitude (Debye) : 1.36823 N 1.764687 -2.304026 3.535022 H 1.458680 -1.819277 4.336620 H 1.533434 -3.318398 3.605251 C 1.032585 -1.777295 2.396786 H 0.026351 -1.356240 2.789509 H 1.650054 -1.010837 1.943925 H 0.770018 -2.596559 1.713406 Methylamine-30water-NPT-pos-1_09108 FINAL SINGLE POINT ENERGY -95.738561854311 Magnitude (Debye) : 1.35829 N 1.759598 -2.310140 3.539958 H 1.464977 -1.837303 4.359201 H 1.535917 -3.326435 3.606516 C 1.030315 -1.774447 2.396089 H 0.036310 -1.350278 2.801634 H 1.617478 -0.995989 1.920422 H 0.768795 -2.580894 1.701964 Methylamine-30water-NPT-pos-1_09109 FINAL SINGLE POINT ENERGY -95.740950718628 Magnitude (Debye) : 1.36727 N 1.754256 -2.317594 3.544341 H 1.468709 -1.852436 4.391470 H 1.540172 -3.323636 3.609816 C 1.026620 -1.771327 2.395908 H 0.059593 -1.347890 2.805497 H 1.584268 -0.979940 1.894789 H 0.770450 -2.562970 1.691407 Methylamine-30water-NPT-pos-1_09110 FINAL SINGLE POINT ENERGY -95.741496603283 Magnitude (Debye) : 1.38731 N 1.748681 -2.325760 3.548431 H 1.471272 -1.867521 4.426310 H 1.545223 -3.313902 3.614583 C 1.021838 -1.767884 2.396296 H 0.091194 -1.347934 2.802371 H 1.551769 -0.964193 1.869426 H 0.774119 -2.544729 1.681662 Methylamine-30water-NPT-pos-1_09111 FINAL SINGLE POINT ENERGY -95.739041944270 Magnitude (Debye) : 1.40651 N 1.742920 -2.333794 3.552546 H 1.474114 -1.885218 4.456079 H 1.549486 -3.304439 3.620324 C 1.016591 -1.764138 2.397136 H 0.122787 -1.347838 2.795312 H 1.521302 -0.950469 1.846805 H 0.778847 -2.528326 1.672406 Methylamine-30water-NPT-pos-1_09112 FINAL SINGLE POINT ENERGY -95.735609853480 Magnitude (Debye) : 1.41393 N 1.737066 -2.340907 3.556873 H 1.477923 -1.906708 4.475430 H 1.551334 -3.303294 3.626557 C 1.011673 -1.760243 2.398175 H 0.143911 -1.343960 2.788703 H 1.494327 -0.940186 1.829073 H 0.783753 -2.515562 1.663465 Methylamine-30water-NPT-pos-1_09113 FINAL SINGLE POINT ENERGY -95.734545748041 Magnitude (Debye) : 1.40363 N 1.731216 -2.346687 3.561410 H 1.482449 -1.931468 4.482455 H 1.549956 -3.314883 3.632600 C 1.007731 -1.756427 2.399157 H 0.145896 -1.333265 2.786415 H 1.472407 -0.934078 1.817777 H 0.788115 -2.507416 1.655178 Methylamine-30water-NPT-pos-1_09114 FINAL SINGLE POINT ENERGY -95.735716355834 Magnitude (Debye) : 1.37567 N 1.725426 -2.351317 3.565953 H 1.486566 -1.957468 4.478974 H 1.545873 -3.336803 3.637402 C 1.004831 -1.752795 2.400042 H 0.127234 -1.315888 2.789229 H 1.457032 -0.932045 1.813745 H 0.791384 -2.503891 1.648489 Methylamine-30water-NPT-pos-1_09115 FINAL SINGLE POINT ENERGY -95.736076846513 Magnitude (Debye) : 1.33602 N 1.719729 -2.355413 3.570087 H 1.488451 -1.981541 4.470311 H 1.540511 -3.361622 3.639746 C 1.002404 -1.749273 2.401058 H 0.094517 -1.295668 2.794392 H 1.449429 -0.933208 1.817084 H 0.793158 -2.504184 1.644727 Methylamine-30water-NPT-pos-1_09116 FINAL SINGLE POINT ENERGY -95.734900019984 Magnitude (Debye) : 1.29581 N 1.714174 -2.359664 3.573269 H 1.485985 -2.000124 4.463916 H 1.535337 -3.381437 3.638655 C 0.999635 -1.745744 2.402545 H 0.057711 -1.277785 2.797866 H 1.450459 -0.936122 1.827260 H 0.793205 -2.507047 1.645193 Methylamine-30water-NPT-pos-1_09117 FINAL SINGLE POINT ENERGY -95.734410226959 Magnitude (Debye) : 1.26777 N 1.708810 -2.364515 3.575060 H 1.477605 -2.010681 4.465919 H 1.531318 -3.391038 3.633654 C 0.995855 -1.742180 2.404801 H 0.025558 -1.266403 2.796457 H 1.460521 -0.939178 1.843291 H 0.791462 -2.511164 1.650733 Methylamine-30water-NPT-pos-1_09118 FINAL SINGLE POINT ENERGY -95.735994724464 Magnitude (Debye) : 1.26110 N 1.703635 -2.369994 3.575418 H 1.463294 -2.013207 4.477080 H 1.528734 -3.389045 3.624806 C 0.990679 -1.738639 2.408022 H 0.003832 -1.263819 2.788550 H 1.479394 -0.941140 1.864080 H 0.788028 -2.515444 1.661452 Methylamine-30water-NPT-pos-1_09119 FINAL SINGLE POINT ENERGY -95.738600222103 Magnitude (Debye) : 1.27827 N 1.698574 -2.375695 3.574737 H 1.444736 -2.010262 4.492302 H 1.527168 -3.378069 3.612625 C 0.984041 -1.735194 2.412284 H -0.004849 -1.270451 2.774087 H 1.506027 -0.941678 1.888766 H 0.783138 -2.519211 1.676585 Methylamine-30water-NPT-pos-1_09120 FINAL SINGLE POINT ENERGY -95.740475945165 Magnitude (Debye) : 1.31408 N 1.693527 -2.380919 3.573582 H 1.424420 -2.005469 4.504277 H 1.525581 -3.364279 3.597919 C 0.976198 -1.731896 2.417529 H -0.001016 -1.284955 2.754433 H 1.538388 -0.941589 1.916868 H 0.777156 -2.522269 1.694567 Methylamine-30water-NPT-pos-1_09121 FINAL SINGLE POINT ENERGY -95.740818074163 Magnitude (Debye) : 1.35739 N 1.688410 -2.384904 3.572440 H 1.404595 -2.002014 4.507232 H 1.522607 -3.355651 3.581580 C 0.967749 -1.728803 2.423577 H 0.011384 -1.304230 2.732281 H 1.573575 -0.942510 1.948125 H 0.770583 -2.524841 1.713260 Methylamine-30water-NPT-pos-1_09122 FINAL SINGLE POINT ENERGY -95.739885374202 Magnitude (Debye) : 1.39541 N 1.683162 -2.387159 3.571610 H 1.386670 -2.001915 4.498661 H 1.517191 -3.358096 3.564395 C 0.959615 -1.726056 2.430143 H 0.024818 -1.323525 2.711440 H 1.608235 -0.946240 1.982132 H 0.764052 -2.527361 1.730348 Methylamine-30water-NPT-pos-1_09123 FINAL SINGLE POINT ENERGY -95.738584499383 Magnitude (Debye) : 1.41911 N 1.677716 -2.387763 3.571174 H 1.370934 -2.005764 4.479735 H 1.509256 -3.371460 3.547067 C 0.952882 -1.723896 2.436897 H 0.029521 -1.337274 2.696072 H 1.639141 -0.954008 2.018037 H 0.758285 -2.530131 1.743793 Methylamine-30water-NPT-pos-1_09124 FINAL SINGLE POINT ENERGY -95.737807996526 Magnitude (Debye) : 1.42583 N 1.672024 -2.387357 3.570967 H 1.356428 -2.012653 4.455223 H 1.499678 -3.389643 3.530419 C 0.948367 -1.722559 2.443577 H 0.018155 -1.341299 2.689070 H 1.663740 -0.965947 2.054411 H 0.753971 -2.532970 1.752249 Methylamine-30water-NPT-pos-1_09125 FINAL SINGLE POINT ENERGY -95.737224970887 Magnitude (Debye) : 1.41782 N 1.666103 -2.386823 3.570619 H 1.341071 -2.020383 4.432691 H 1.489621 -3.404734 3.515442 C 0.946128 -1.722107 2.450091 H -0.008566 -1.335183 2.690586 H 1.680565 -0.980861 2.089320 H 0.751618 -2.535045 1.755289 Methylamine-30water-NPT-pos-1_09126 FINAL SINGLE POINT ENERGY -95.736195290621 Magnitude (Debye) : 1.40080 N 1.660032 -2.386931 3.569742 H 1.322453 -2.026473 4.419948 H 1.479931 -3.410858 3.503101 C 0.945460 -1.722434 2.456494 H -0.042076 -1.322108 2.698405 H 1.689452 -0.996295 2.120509 H 0.751468 -2.535019 1.753337 Methylamine-30water-NPT-pos-1_09127 FINAL SINGLE POINT ENERGY -95.735217407013 Magnitude (Debye) : 1.38336 N 1.653862 -2.388094 3.568242 H 1.299449 -2.029910 4.420786 H 1.470875 -3.405890 3.494109 C 0.945383 -1.723401 2.462875 H -0.071723 -1.306473 2.709604 H 1.691481 -1.008941 2.145684 H 0.753493 -2.531469 1.747365 Methylamine-30water-NPT-pos-1_09128 FINAL SINGLE POINT ENERGY -95.734676558301 Magnitude (Debye) : 1.37457 N 1.647528 -2.390252 3.566491 H 1.273442 -2.032148 4.432473 H 1.462087 -3.391823 3.488745 C 0.945058 -1.724897 2.469277 H -0.089318 -1.292041 2.721714 H 1.688475 -1.015392 2.162905 H 0.757444 -2.523357 1.738508 Methylamine-30water-NPT-pos-1_09129 FINAL SINGLE POINT ENERGY -95.734656680542 Magnitude (Debye) : 1.38086 N 1.640890 -2.392951 3.565148 H 1.247641 -2.036046 4.448015 H 1.452609 -3.374405 3.486765 C 0.943961 -1.726792 2.475663 H -0.090455 -1.281320 2.733076 H 1.682105 -1.013163 2.171031 H 0.762887 -2.510336 1.727744 Methylamine-30water-NPT-pos-1_09130 FINAL SINGLE POINT ENERGY -95.735711839320 Magnitude (Debye) : 1.40403 N 1.633848 -2.395571 3.564847 H 1.225346 -2.044057 4.460411 H 1.441128 -3.361631 3.487474 C 0.941952 -1.728864 2.481908 H -0.074415 -1.275496 2.742892 H 1.673025 -1.001629 2.170094 H 0.769263 -2.492841 1.715720 Methylamine-30water-NPT-pos-1_09131 FINAL SINGLE POINT ENERGY -95.738094203718 Magnitude (Debye) : 1.44064 N 1.626391 -2.397642 3.565996 H 1.208726 -2.057242 4.465278 H 1.426579 -3.360246 3.490022 C 0.939273 -1.730809 2.487802 H -0.044033 -1.274366 2.751280 H 1.660683 -0.982322 2.161385 H 0.775942 -2.471977 1.702737 Methylamine-30water-NPT-pos-1_09132 FINAL SINGLE POINT ENERGY -95.740352847147 Magnitude (Debye) : 1.48241 N 1.618578 -2.399159 3.568700 H 1.198344 -2.075104 4.461674 H 1.408970 -3.371543 3.493785 C 0.936508 -1.732333 2.493055 H -0.005795 -1.276148 2.759371 H 1.643963 -0.958362 2.147173 H 0.782294 -2.449242 1.688884 Methylamine-30water-NPT-pos-1_09133 FINAL SINGLE POINT ENERGY -95.740405936875 Magnitude (Debye) : 1.51839 N 1.610525 -2.400633 3.572746 H 1.193051 -2.095753 4.452149 H 1.389627 -3.390538 3.498471 C 0.934476 -1.733269 2.497310 H 0.030464 -1.277437 2.769309 H 1.622114 -0.933412 2.130189 H 0.787727 -2.426210 1.674264 Methylamine-30water-NPT-pos-1_09134 FINAL SINGLE POINT ENERGY -95.738740057620 Magnitude (Debye) : 1.53868 N 1.602423 -2.402814 3.577653 H 1.190177 -2.116240 4.442302 H 1.370523 -3.409493 3.503902 C 0.933993 -1.733592 2.500199 H 0.053922 -1.274140 2.783669 H 1.595358 -0.910694 2.113129 H 0.791694 -2.404257 1.659241 Methylamine-30water-NPT-pos-1_09135 FINAL SINGLE POINT ENERGY -95.737979025586 Magnitude (Debye) : 1.53768 N 1.594530 -2.406368 3.582813 H 1.186330 -2.133296 4.439107 H 1.353411 -3.421910 3.509805 C 0.935438 -1.733261 2.501490 H 0.058043 -1.264079 2.803850 H 1.564992 -0.892357 2.098283 H 0.793662 -2.384438 1.644554 Methylamine-30water-NPT-pos-1_09136 FINAL SINGLE POINT ENERGY -95.738769253624 Magnitude (Debye) : 1.51593 N 1.587073 -2.411642 3.587746 H 1.179126 -2.144563 4.447371 H 1.339308 -3.424519 3.515765 C 0.938435 -1.732051 2.501238 H 0.044764 -1.249315 2.828441 H 1.533181 -0.879190 2.087329 H 0.793102 -2.367491 1.631267 Methylamine-30water-NPT-pos-1_09137 FINAL SINGLE POINT ENERGY -95.739226818025 Magnitude (Debye) : 1.48088 N 1.580124 -2.418559 3.592356 H 1.168835 -2.149631 4.466274 H 1.328299 -3.417770 3.521249 C 0.942057 -1.729630 2.499771 H 0.022272 -1.235033 2.853619 H 1.502658 -0.870593 2.081203 H 0.789575 -2.353913 1.620571 Methylamine-30water-NPT-pos-1_09138 FINAL SINGLE POINT ENERGY -95.737966494002 Magnitude (Debye) : 1.44523 N 1.573618 -2.426635 3.596893 H 1.158170 -2.149859 4.489757 H 1.319497 -3.405682 3.525637 C 0.945303 -1.725798 2.497541 H -0.000456 -1.226464 2.875067 H 1.476405 -0.864758 2.080055 H 0.782857 -2.343999 1.613547 Methylamine-30water-NPT-pos-1_09139 FINAL SINGLE POINT ENERGY -95.735828824980 Magnitude (Debye) : 1.42252 N 1.567463 -2.435110 3.601698 H 1.150454 -2.147281 4.510298 H 1.311183 -3.395001 3.528290 C 0.947381 -1.720597 2.495007 H -0.016866 -1.227029 2.889403 H 1.457271 -0.859148 2.083353 H 0.773042 -2.337834 1.610969 Methylamine-30water-NPT-pos-1_09140 FINAL SINGLE POINT ENERGY -95.735039438952 Magnitude (Debye) : 1.42198 N 1.561619 -2.443200 3.606975 H 1.148070 -2.143693 4.522231 H 1.301381 -3.392819 3.528683 C 0.947797 -1.714271 2.492569 H -0.023503 -1.237989 2.894713 H 1.447481 -0.851335 2.090208 H 0.760579 -2.335260 1.613163 Methylamine-30water-NPT-pos-1_09141 FINAL SINGLE POINT ENERGY -95.736722339220 Magnitude (Debye) : 1.44463 N 1.556075 -2.450418 3.612695 H 1.151830 -2.140233 4.523136 H 1.288908 -3.402635 3.526686 C 0.946384 -1.707161 2.490525 H -0.019897 -1.258629 2.890646 H 1.448097 -0.840059 2.099848 H 0.746283 -2.335876 1.619939 Methylamine-30water-NPT-pos-1_09142 FINAL SINGLE POINT ENERGY -95.739154170906 Magnitude (Debye) : 1.48248 N 1.550805 -2.456778 3.618568 H 1.160882 -2.137182 4.514167 H 1.274161 -3.421814 3.522800 C 0.943331 -1.699618 2.489029 H -0.008575 -1.286411 2.878483 H 1.458652 -0.825980 2.111987 H 0.731297 -2.339097 1.630568 Methylamine-30water-NPT-pos-1_09143 FINAL SINGLE POINT ENERGY -95.739474729915 Magnitude (Debye) : 1.52159 N 1.545782 -2.462695 3.624059 H 1.172876 -2.133828 4.499896 H 1.258765 -3.443336 3.518099 C 0.939199 -1.691980 2.488068 H 0.004740 -1.317125 2.861177 H 1.477206 -0.811560 2.126817 H 0.717031 -2.344266 1.643829 Methylamine-30water-NPT-pos-1_09144 FINAL SINGLE POINT ENERGY -95.737279182724 Magnitude (Debye) : 1.54787 N 1.541022 -2.468686 3.628489 H 1.184527 -2.128578 4.487331 H 1.244523 -3.459830 3.513876 C 0.934860 -1.684598 2.487504 H 0.011596 -1.345427 2.843020 H 1.500818 -0.800116 2.144681 H 0.705039 -2.350758 1.658137 Methylamine-30water-NPT-pos-1_09145 FINAL SINGLE POINT ENERGY -95.735535581386 Magnitude (Debye) : 1.55262 N 1.536549 -2.475114 3.631262 H 1.192904 -2.119791 4.483132 H 1.232613 -3.466450 3.511276 C 0.931223 -1.677799 2.487198 H 0.003645 -1.366351 2.828251 H 1.526226 -0.794641 2.165711 H 0.696835 -2.358014 1.671784 Methylamine-30water-NPT-pos-1_09146 FINAL SINGLE POINT ENERGY -95.736263120803 Magnitude (Debye) : 1.53484 N 1.532314 -2.481989 3.632150 H 1.197052 -2.107310 4.489632 H 1.223216 -3.462011 3.511032 C 0.928752 -1.671799 2.487185 H -0.021996 -1.377373 2.818793 H 1.550471 -0.796920 2.189615 H 0.693674 -2.365444 1.683252 Methylamine-30water-NPT-pos-1_09147 FINAL SINGLE POINT ENERGY -95.737366261773 Magnitude (Debye) : 1.50003 N 1.528172 -2.488887 3.631406 H 1.198451 -2.093282 4.503274 H 1.215397 -3.449192 3.513317 C 0.927195 -1.666683 2.487735 H -0.059870 -1.379094 2.813294 H 1.571402 -0.807084 2.215618 H 0.696383 -2.372304 1.691492 Methylamine-30water-NPT-pos-1_09148 FINAL SINGLE POINT ENERGY -95.736576074532 Magnitude (Debye) : 1.45796 N 1.523979 -2.495054 3.629559 H 1.199761 -2.081160 4.517339 H 1.207174 -3.434084 3.517723 C 0.925839 -1.662520 2.489202 H -0.099686 -1.373862 2.808667 H 1.588031 -0.823546 2.242517 H 0.705307 -2.377662 1.696034 Methylamine-30water-NPT-pos-1_09149 FINAL SINGLE POINT ENERGY -95.734876749642 Magnitude (Debye) : 1.41957 N 1.519670 -2.499672 3.627131 H 1.203272 -2.074006 4.525780 H 1.196043 -3.424346 3.523499 C 0.923942 -1.659461 2.491867 H -0.131681 -1.364195 2.802095 H 1.600657 -0.843261 2.268825 H 0.720335 -2.380510 1.696900 Methylamine-30water-NPT-pos-1_09150 FINAL SINGLE POINT ENERGY -95.734761823829 Magnitude (Debye) : 1.39343 N 1.515233 -2.502216 3.624469 H 1.210148 -2.073450 4.525349 H 1.180236 -3.425352 3.530039 C 0.920969 -1.657727 2.495870 H -0.149314 -1.352119 2.791913 H 1.610616 -0.862365 2.293030 H 0.740956 -2.379964 1.694413 Methylamine-30water-NPT-pos-1_09151 FINAL SINGLE POINT ENERGY -95.736884174640 Magnitude (Debye) : 1.38314 N 1.510620 -2.502749 3.621665 H 1.220264 -2.079343 4.516227 H 1.160076 -3.436531 3.537261 C 0.916683 -1.657509 2.501196 H -0.149765 -1.339044 2.777687 H 1.619544 -0.877222 2.313910 H 0.766327 -2.375433 1.689021 Methylamine-30water-NPT-pos-1_09152 FINAL SINGLE POINT ENERGY -95.739595946131 Magnitude (Debye) : 1.38654 N 1.505731 -2.501887 3.618576 H 1.232330 -2.089761 4.502008 H 1.137988 -3.451839 3.545428 C 0.911216 -1.658873 2.507673 H -0.133862 -1.325708 2.760086 H 1.628362 -0.885603 2.330814 H 0.795350 -2.366705 1.681174 Methylamine-30water-NPT-pos-1_09153 FINAL SINGLE POINT ENERGY -95.741074441762 Magnitude (Debye) : 1.39658 N 1.500479 -2.500482 3.614897 H 1.244254 -2.101369 4.489004 H 1.117115 -3.463796 3.554669 C 0.905124 -1.661727 2.514991 H -0.106166 -1.311995 2.740745 H 1.636610 -0.887341 2.343765 H 0.826760 -2.353930 1.671324 Methylamine-30water-NPT-pos-1_09154 FINAL SINGLE POINT ENERGY -95.741052967914 Magnitude (Debye) : 1.40385 N 1.494834 -2.499293 3.610340 H 1.253939 -2.110510 4.484040 H 1.099971 -3.466945 3.564732 C 0.899357 -1.665879 2.522725 H -0.074921 -1.296687 2.722037 H 1.642662 -0.884008 2.353340 H 0.859201 -2.337546 1.659972 Methylamine-30water-NPT-pos-1_09155 FINAL SINGLE POINT ENERGY -95.740841210028 Magnitude (Debye) : 1.40003 N 1.488790 -2.498753 3.604891 H 1.260404 -2.114974 4.490600 H 1.087745 -3.459301 3.575020 C 0.895063 -1.671123 2.530406 H -0.050582 -1.277615 2.706495 H 1.644607 -0.877924 2.360436 H 0.891273 -2.318187 1.647736 Methylamine-30water-NPT-pos-1_09156 FINAL SINGLE POINT ENERGY -95.741470413673 Magnitude (Debye) : 1.37996 N 1.482340 -2.498868 3.598972 H 1.264309 -2.115071 4.506191 H 1.080060 -3.442617 3.584759 C 0.893137 -1.677206 2.537611 H -0.041472 -1.253045 2.695772 H 1.641107 -0.871177 2.366060 H 0.921558 -2.296630 1.635342 Methylamine-30water-NPT-pos-1_09157 FINAL SINGLE POINT ENERGY -95.741941446806 Magnitude (Debye) : 1.34196 N 1.475529 -2.499278 3.593297 H 1.267282 -2.112827 4.523995 H 1.074978 -3.422118 3.593193 C 0.893762 -1.683684 2.544053 H -0.048660 -1.224014 2.689837 H 1.631843 -0.865043 2.371193 H 0.948660 -2.273803 1.623532 Methylamine-30water-NPT-pos-1_09158 FINAL SINGLE POINT ENERGY -95.740891320143 Magnitude (Debye) : 1.28896 N 1.468496 -2.499459 3.588579 H 1.270852 -2.110373 4.536836 H 1.069431 -3.405306 3.599790 C 0.896386 -1.689886 2.549557 H -0.065918 -1.194947 2.687343 H 1.617572 -0.859798 2.376716 H 0.971299 -2.250781 1.612930 Methylamine-30water-NPT-pos-1_09159 FINAL SINGLE POINT ENERGY -95.739126445910 Magnitude (Debye) : 1.23003 N 1.461436 -2.499001 3.585325 H 1.275859 -2.108969 4.539963 H 1.060478 -3.398964 3.604315 C 0.900147 -1.695103 2.554005 H -0.084682 -1.171579 2.686672 H 1.599966 -0.854805 2.383345 H 0.988459 -2.228745 1.603948 Methylamine-30water-NPT-pos-1_09160 FINAL SINGLE POINT ENERGY -95.738206231298 Magnitude (Debye) : 1.17809 N 1.454479 -2.497901 3.583766 H 1.282328 -2.108745 4.532094 H 1.047094 -3.405125 3.606713 C 0.904239 -1.698771 2.557290 H -0.098178 -1.158704 2.686585 H 1.581287 -0.848785 2.391592 H 0.999508 -2.208872 1.596752 Methylamine-30water-NPT-pos-1_09161 FINAL SINGLE POINT ENERGY -95.738219754608 Magnitude (Debye) : 1.14490 N 1.447632 -2.496645 3.583843 H 1.289537 -2.108704 4.515603 H 1.030870 -3.419659 3.606961 C 0.908051 -1.700540 2.559319 H -0.102695 -1.159217 2.686367 H 1.563933 -0.840280 2.401751 H 1.004276 -2.192193 1.591284 Methylamine-30water-NPT-pos-1_09162 FINAL SINGLE POINT ENERGY -95.738624826192 Magnitude (Debye) : 1.13747 N 1.440847 -2.495984 3.585219 H 1.296180 -2.106818 4.496212 H 1.014823 -3.435165 3.605108 C 0.911217 -1.700253 2.560022 H -0.097475 -1.174003 2.685794 H 1.549892 -0.828263 2.413920 H 1.003085 -2.179472 1.587327 Methylamine-30water-NPT-pos-1_09163 FINAL SINGLE POINT ENERGY -95.739496937264 Magnitude (Debye) : 1.15622 N 1.434121 -2.496617 3.587376 H 1.300735 -2.100502 4.481499 H 1.001701 -3.444918 3.601424 C 0.913648 -1.697914 2.559368 H -0.084496 -1.202007 2.685100 H 1.540268 -0.812689 2.428034 H 0.996743 -2.171122 1.584579 Methylamine-30water-NPT-pos-1_09164 FINAL SINGLE POINT ENERGY -95.741012042716 Magnitude (Debye) : 1.19329 N 1.427519 -2.498940 3.589856 H 1.302047 -2.087928 4.477403 H 0.993004 -3.445112 3.596444 C 0.915554 -1.693673 2.557376 H -0.068474 -1.240281 2.684950 H 1.535049 -0.794695 2.443873 H 0.986498 -2.167181 1.582729 Methylamine-30water-NPT-pos-1_09165 FINAL SINGLE POINT ENERGY -95.742343308111 Magnitude (Debye) : 1.23394 N 1.421159 -2.502867 3.592525 H 1.299842 -2.069688 4.484365 H 0.988620 -3.435621 3.590882 C 0.917431 -1.687809 2.554106 H -0.056634 -1.284297 2.686365 H 1.533217 -0.776309 2.461030 H 0.973934 -2.167325 1.581522 Methylamine-30water-NPT-pos-1_09166 FINAL SINGLE POINT ENERGY -95.742571749493 Magnitude (Debye) : 1.26348 N 1.415211 -2.507813 3.595590 H 1.294674 -2.049078 4.497155 H 0.986745 -3.420071 3.585490 C 0.919891 -1.680689 2.549668 H -0.056961 -1.329067 2.690436 H 1.533106 -0.759802 2.478903 H 0.960799 -2.170900 1.580806 Methylamine-30water-NPT-pos-1_09167 FINAL SINGLE POINT ENERGY -95.742032570682 Magnitude (Debye) : 1.27412 N 1.409910 -2.512856 3.599355 H 1.287423 -2.030517 4.508606 H 0.984122 -3.405158 3.580892 C 0.923298 -1.672651 2.544258 H -0.074039 -1.371064 2.697697 H 1.532887 -0.746983 2.496736 H 0.948791 -2.176973 1.580566 Methylamine-30water-NPT-pos-1_09168 FINAL SINGLE POINT ENERGY -95.741340859903 Magnitude (Debye) : 1.26705 N 1.405504 -2.517066 3.603991 H 1.278862 -2.017735 4.513212 H 0.977103 -3.398155 3.577472 C 0.927423 -1.663968 2.538188 H -0.105219 -1.409229 2.707439 H 1.531048 -0.738641 2.513708 H 0.939372 -2.184387 1.580919 Methylamine-30water-NPT-pos-1_09169 FINAL SINGLE POINT ENERGY -95.740424963663 Magnitude (Debye) : 1.25123 N 1.402126 -2.519886 3.609433 H 1.269429 -2.012773 4.508724 H 0.963668 -3.402554 3.575417 C 0.931512 -1.654937 2.531863 H -0.141843 -1.443851 2.717747 H 1.526779 -0.734274 2.529033 H 0.933669 -2.191860 1.582047 Methylamine-30water-NPT-pos-1_09170 FINAL SINGLE POINT ENERGY -95.738638073139 Magnitude (Debye) : 1.24079 N 1.399687 -2.521378 3.615356 H 1.259130 -2.015573 4.496475 H 0.944886 -3.415280 3.574881 C 0.934676 -1.645987 2.525704 H -0.174105 -1.474999 2.726271 H 1.520135 -0.732144 2.542052 H 0.932476 -2.198148 1.584061 Methylamine-30water-NPT-pos-1_09171 FINAL SINGLE POINT ENERGY -95.735887126145 Magnitude (Debye) : 1.24983 N 1.397950 -2.522080 3.621207 H 1.247484 -2.023914 4.481175 H 0.924097 -3.428865 3.576052 C 0.936198 -1.637641 2.520084 H -0.194599 -1.502063 2.730975 H 1.511888 -0.729721 2.552320 H 0.936293 -2.202231 1.586838 Methylamine-30water-NPT-pos-1_09172 FINAL SINGLE POINT ENERGY -95.733608493169 Magnitude (Debye) : 1.28628 N 1.396678 -2.522672 3.626312 H 1.233593 -2.033911 4.469851 H 0.904875 -3.435933 3.579016 C 0.935654 -1.630410 2.515313 H -0.199409 -1.524023 2.730529 H 1.503061 -0.724522 2.559631 H 0.945387 -2.203477 1.589926 Methylamine-30water-NPT-pos-1_09173 FINAL SINGLE POINT ENERGY -95.733727825045 Magnitude (Debye) : 1.34852 N 1.395720 -2.523658 3.630105 H 1.216552 -2.041654 4.468974 H 0.889596 -3.432089 3.583610 C 0.932972 -1.624663 2.511630 H -0.188155 -1.539796 2.724450 H 1.494325 -0.715109 2.563976 H 0.959844 -2.201693 1.592563 Methylamine-30water-NPT-pos-1_09174 FINAL SINGLE POINT ENERGY -95.736049369521 Magnitude (Debye) : 1.42627 N 1.394992 -2.525124 3.632400 H 1.196292 -2.045576 4.480405 H 0.878853 -3.416838 3.589356 C 0.928465 -1.620551 2.509187 H -0.164062 -1.548458 2.713148 H 1.485600 -0.701753 2.565447 H 0.979602 -2.197051 1.593852 Methylamine-30water-NPT-pos-1_09175 FINAL SINGLE POINT ENERGY -95.737798095960 Magnitude (Debye) : 1.50458 N 1.394446 -2.526674 3.633484 H 1.174155 -2.047293 4.499910 H 0.871287 -3.393553 3.595482 C 0.922851 -1.618020 2.508015 H -0.134266 -1.549374 2.697928 H 1.476125 -0.686326 2.564205 H 1.004429 -2.189881 1.593083 Methylamine-30water-NPT-pos-1_09176 FINAL SINGLE POINT ENERGY -95.737320171944 Magnitude (Debye) : 1.56885 N 1.394086 -2.527595 3.633890 H 1.152500 -2.049897 4.520107 H 0.863778 -3.368733 3.601023 C 0.917207 -1.616899 2.508009 H -0.109570 -1.542268 2.680791 H 1.464946 -0.671467 2.560526 H 1.033839 -2.180442 1.590086 Methylamine-30water-NPT-pos-1_09177 FINAL SINGLE POINT ENERGY -95.736914765599 Magnitude (Debye) : 1.60897 N 1.393952 -2.527169 3.634108 H 1.133767 -2.055845 4.534387 H 0.852521 -3.349815 3.605013 C 0.912698 -1.617000 2.508969 H -0.101532 -1.527301 2.663703 H 1.451434 -0.659567 2.554889 H 1.066951 -2.168788 1.585437 Methylamine-30water-NPT-pos-1_09178 FINAL SINGLE POINT ENERGY -95.739304402666 Magnitude (Debye) : 1.62075 N 1.394004 -2.525003 3.634413 H 1.119760 -2.065994 4.538985 H 0.835299 -3.341384 3.606698 C 0.910002 -1.618158 2.510702 H -0.115815 -1.505367 2.647368 H 1.435579 -0.652014 2.548029 H 1.102384 -2.154818 1.580348 Methylamine-30water-NPT-pos-1_09179 FINAL SINGLE POINT ENERGY -95.742607198470 Magnitude (Debye) : 1.60553 N 1.393997 -2.521228 3.634820 H 1.111271 -2.079527 4.533512 H 0.813474 -3.342383 3.605652 C 0.908896 -1.620189 2.513085 H -0.147495 -1.478585 2.630810 H 1.418019 -0.648869 2.540916 H 1.138332 -2.138498 1.576273 Methylamine-30water-NPT-pos-1_09180 FINAL SINGLE POINT ENERGY -95.743432082230 Magnitude (Debye) : 1.57061 N 1.393546 -2.516397 3.635096 H 1.107921 -2.094160 4.520905 H 0.791408 -3.347408 3.601781 C 0.908559 -1.622872 2.516021 H -0.184830 -1.450228 2.612466 H 1.399920 -0.648962 2.534679 H 1.172833 -2.120104 1.574434 Methylamine-30water-NPT-pos-1_09181 FINAL SINGLE POINT ENERGY -95.741530893314 Magnitude (Debye) : 1.52830 N 1.392307 -2.511214 3.634835 H 1.108199 -2.106541 4.506938 H 0.774013 -3.350402 3.595279 C 0.908141 -1.625968 2.519390 H -0.216314 -1.423911 2.591381 H 1.382736 -0.650310 2.530501 H 1.204116 -2.100356 1.575474 Methylamine-30water-NPT-pos-1_09182 FINAL SINGLE POINT ENERGY -95.739376292767 Magnitude (Debye) : 1.49187 N 1.390105 -2.506293 3.633587 H 1.109971 -2.113119 4.498557 H 0.764784 -3.347308 3.586579 C 0.907065 -1.629235 2.523052 H -0.234228 -1.402814 2.567511 H 1.367881 -0.650788 2.529514 H 1.230865 -2.080380 1.579313 Methylamine-30water-NPT-pos-1_09183 FINAL SINGLE POINT ENERGY -95.739250546116 Magnitude (Debye) : 1.47052 N 1.386906 -2.501977 3.631093 H 1.111589 -2.111670 4.500519 H 0.764987 -3.336994 3.576279 C 0.905067 -1.632401 2.526860 H -0.235040 -1.389307 2.541526 H 1.356380 -0.648895 2.532676 H 1.252353 -2.061532 1.585195 Methylamine-30water-NPT-pos-1_09184 FINAL SINGLE POINT ENERGY -95.740864300818 Magnitude (Debye) : 1.46616 N 1.382761 -2.498216 3.627492 H 1.112912 -2.102618 4.512220 H 0.773480 -3.321387 3.565047 C 0.902174 -1.635137 2.530654 H -0.218989 -1.384785 2.514520 H 1.348653 -0.644299 2.540669 H 1.268462 -2.045140 1.591915 Methylamine-30water-NPT-pos-1_09185 FINAL SINGLE POINT ENERGY -95.741989788451 Magnitude (Debye) : 1.47300 N 1.377815 -2.494604 3.623293 H 1.115111 -2.088778 4.528097 H 0.786876 -3.305243 3.553517 C 0.898697 -1.637094 2.534266 H -0.189928 -1.389534 2.487748 H 1.344498 -0.637900 2.553806 H 1.279620 -2.032263 1.598152 Methylamine-30water-NPT-pos-1_09186 FINAL SINGLE POINT ENERGY -95.741219277912 Magnitude (Debye) : 1.48002 N 1.372333 -2.490568 3.619133 H 1.119515 -2.073808 4.541119 H 0.800391 -3.295068 3.542233 C 0.895246 -1.637976 2.537534 H -0.155498 -1.402574 2.462326 H 1.343252 -0.631385 2.571967 H 1.286668 -2.023501 1.602839 Methylamine-30water-NPT-pos-1_09187 FINAL SINGLE POINT ENERGY -95.739595200066 Magnitude (Debye) : 1.47541 N 1.366611 -2.485656 3.615535 H 1.126739 -2.060812 4.545919 H 0.809903 -3.296356 3.531726 C 0.892703 -1.637620 2.540319 H -0.126773 -1.421694 2.438871 H 1.343975 -0.626569 2.594583 H 1.290680 -2.018909 1.605422 Methylamine-30water-NPT-pos-1_09188 FINAL SINGLE POINT ENERGY -95.739474237720 Magnitude (Debye) : 1.45074 N 1.360813 -2.479821 3.612763 H 1.136437 -2.051638 4.540222 H 0.814411 -3.309985 3.522762 C 0.891987 -1.635993 2.542511 H -0.115353 -1.444177 2.417354 H 1.345582 -0.624800 2.620681 H 1.292765 -2.018012 1.605948 Methylamine-30water-NPT-pos-1_09189 FINAL SINGLE POINT ENERGY -95.741423438555 Magnitude (Debye) : 1.40291 N 1.354924 -2.473505 3.610787 H 1.147417 -2.046596 4.525235 H 0.816431 -3.331244 3.516434 C 0.893529 -1.633109 2.543994 H -0.126976 -1.468256 2.397699 H 1.346953 -0.626570 2.648995 H 1.293866 -2.019913 1.604976 Methylamine-30water-NPT-pos-1_09190 FINAL SINGLE POINT ENERGY -95.742911588468 Magnitude (Debye) : 1.33472 N 1.348878 -2.467435 3.609321 H 1.157884 -2.044375 4.505571 H 0.819839 -3.352734 3.513857 C 0.896904 -1.628998 2.544588 H -0.157039 -1.493724 2.380737 H 1.347091 -0.631323 2.678123 H 1.294644 -2.023438 1.603377 Methylamine-30water-NPT-pos-1_09191 FINAL SINGLE POINT ENERGY -95.742106125676 Magnitude (Debye) : 1.25619 N 1.342699 -2.462357 3.607928 H 1.165798 -2.042335 4.488352 H 0.827630 -3.367962 3.515745 C 0.901116 -1.623795 2.544081 H -0.194120 -1.520830 2.368126 H 1.345311 -0.637464 2.706695 H 1.295509 -2.027285 1.602081 Methylamine-30water-NPT-pos-1_09192 FINAL SINGLE POINT ENERGY -95.740292567903 Magnitude (Debye) : 1.18295 N 1.336517 -2.458798 3.606213 H 1.169480 -2.037654 4.480543 H 0.840942 -3.373336 3.522184 C 0.905138 -1.617798 2.542321 H -0.226703 -1.549165 2.361393 H 1.341339 -0.642662 2.733498 H 1.296748 -2.030182 1.601806 Methylamine-30water-NPT-pos-1_09193 FINAL SINGLE POINT ENERGY -95.739252802417 Magnitude (Debye) : 1.13053 N 1.330523 -2.456871 3.604090 H 1.168290 -2.029226 4.484909 H 0.858906 -3.368853 3.532600 C 0.908200 -1.611395 2.539278 H -0.246685 -1.577556 2.361283 H 1.335185 -0.644474 2.757518 H 1.298674 -2.031035 1.602821 Methylamine-30water-NPT-pos-1_09194 FINAL SINGLE POINT ENERGY -95.738903017831 Magnitude (Debye) : 1.10848 N 1.324940 -2.456181 3.601901 H 1.162827 -2.018650 4.498060 H 0.878793 -3.358246 3.545880 C 0.909845 -1.604954 2.535052 H -0.249907 -1.604425 2.367664 H 1.326867 -0.641162 2.777875 H 1.301716 -2.029043 1.604835 Methylamine-30water-NPT-pos-1_09195 FINAL SINGLE POINT ENERGY -95.738571370516 Magnitude (Debye) : 1.11826 N 1.320030 -2.455962 3.600232 H 1.154381 -2.009118 4.512955 H 0.896545 -3.348360 3.560626 C 0.909919 -1.598740 2.529880 H -0.235848 -1.628142 2.379630 H 1.316180 -0.632340 2.793721 H 1.306443 -2.023751 1.607043 Methylamine-30water-NPT-pos-1_09196 FINAL SINGLE POINT ENERGY -95.738548800497 Magnitude (Debye) : 1.15367 N 1.316045 -2.455394 3.599610 H 1.144226 -2.003534 4.522915 H 0.908124 -3.346582 3.575492 C 0.908572 -1.592880 2.524104 H -0.207563 -1.647304 2.395618 H 1.302693 -0.619071 2.804212 H 1.313492 -2.015016 1.608342 Methylamine-30water-NPT-pos-1_09197 FINAL SINGLE POINT ENERGY -95.738844806571 Magnitude (Debye) : 1.20223 N 1.313107 -2.454021 3.600319 H 1.133217 -2.003393 4.523995 H 0.911581 -3.356279 3.589408 C 0.906278 -1.587392 2.518116 H -0.171988 -1.661017 2.413504 H 1.285980 -0.603388 2.808627 H 1.323401 -2.002891 1.607701 Methylamine-30water-NPT-pos-1_09198 FINAL SINGLE POINT ENERGY -95.738373941861 Magnitude (Debye) : 1.24958 N 1.311139 -2.451969 3.602361 H 1.121637 -2.008474 4.515731 H 0.908107 -3.374024 3.601480 C 0.903838 -1.582225 2.512287 H -0.139912 -1.669185 2.430799 H 1.265916 -0.587522 2.806593 H 1.336375 -1.987493 1.604563 Methylamine-30water-NPT-pos-1_09199 FINAL SINGLE POINT ENERGY -95.737367175340 Magnitude (Debye) : 1.28585 N 1.309955 -2.449782 3.605480 H 1.109144 -2.016889 4.501140 H 0.900842 -3.392066 3.610808 C 0.902196 -1.577326 2.506903 H -0.123611 -1.672573 2.445114 H 1.242852 -0.573197 2.798285 H 1.352083 -1.968941 1.599104 Methylamine-30water-NPT-pos-1_09200 FINAL SINGLE POINT ENERGY -95.737595465578 Magnitude (Debye) : 1.30780 N 1.309387 -2.448079 3.609210 H 1.094809 -2.025422 4.486089 H 0.892966 -3.402950 3.616521 C 0.901953 -1.572717 2.502125 H -0.130601 -1.672256 2.454725 H 1.217594 -0.561192 2.784509 H 1.369569 -1.947405 1.592192 Methylamine-30water-NPT-pos-1_09201 FINAL SINGLE POINT ENERGY -95.739092079811 Magnitude (Debye) : 1.31670 N 1.309344 -2.447281 3.613000 H 1.077419 -2.030506 4.477295 H 0.886618 -3.402286 3.617913 C 0.902895 -1.568545 2.497997 H -0.157967 -1.668826 2.458734 H 1.191243 -0.551247 2.766634 H 1.387393 -1.923255 1.585059 Methylamine-30water-NPT-pos-1_09202 FINAL SINGLE POINT ENERGY -95.740391952414 Magnitude (Debye) : 1.31769 N 1.309769 -2.447429 3.616448 H 1.056281 -2.029953 4.478726 H 0.882550 -3.389579 3.614545 C 0.904182 -1.565035 2.494509 H -0.194712 -1.662409 2.456771 H 1.164986 -0.542309 2.746390 H 1.403974 -1.897175 1.578892 Methylamine-30water-NPT-pos-1_09203 FINAL SINGLE POINT ENERGY -95.740404243688 Magnitude (Debye) : 1.31988 N 1.310596 -2.448094 3.619497 H 1.032124 -2.024289 4.488871 H 0.880018 -3.368212 3.606279 C 0.904903 -1.562365 2.491632 H -0.228771 -1.653260 2.448785 H 1.139916 -0.533088 2.725613 H 1.417970 -1.870195 1.574500 Methylamine-30water-NPT-pos-1_09204 FINAL SINGLE POINT ENERGY -95.739167933799 Magnitude (Debye) : 1.33350 N 1.311742 -2.448471 3.622377 H 1.007107 -2.016274 4.501909 H 0.876873 -3.344822 3.593230 C 0.904413 -1.560579 2.489346 H -0.251282 -1.642087 2.435063 H 1.116887 -0.522737 2.705989 H 1.428538 -1.843611 1.572175 Methylamine-30water-NPT-pos-1_09205 FINAL SINGLE POINT ENERGY -95.738209161239 Magnitude (Debye) : 1.36520 N 1.313134 -2.447662 3.625367 H 0.983855 -2.009181 4.511365 H 0.870320 -3.327229 3.575666 C 0.902388 -1.559555 2.487637 H -0.257443 -1.629993 2.416225 H 1.096479 -0.511343 2.688901 H 1.435431 -1.818833 1.571711 Methylamine-30water-NPT-pos-1_09206 FINAL SINGLE POINT ENERGY -95.739082553954 Magnitude (Debye) : 1.41492 N 1.314641 -2.445058 3.628611 H 0.964471 -2.005460 4.512829 H 0.858735 -3.320444 3.554026 C 0.898795 -1.559026 2.486488 H -0.246253 -1.618324 2.393146 H 1.079058 -0.499976 2.675379 H 1.438958 -1.797203 1.572557 Methylamine-30water-NPT-pos-1_09207 FINAL SINGLE POINT ENERGY -95.741087801564 Magnitude (Debye) : 1.47569 N 1.315992 -2.440610 3.632022 H 0.949963 -2.006173 4.504979 H 0.843418 -3.323397 3.529235 C 0.893872 -1.558645 2.485872 H -0.220399 -1.608539 2.366794 H 1.064879 -0.490253 2.666148 H 1.439868 -1.779840 1.574061 Methylamine-30water-NPT-pos-1_09208 FINAL SINGLE POINT ENERGY -95.741878888147 Magnitude (Debye) : 1.53578 N 1.316826 -2.434769 3.635272 H 0.939986 -2.010848 4.489706 H 0.828235 -3.330093 3.502937 C 0.888159 -1.558063 2.485758 H -0.186454 -1.602094 2.337981 H 1.054140 -0.483727 2.661684 H 1.439190 -1.767521 1.575711 Methylamine-30water-NPT-pos-1_09209 FINAL SINGLE POINT ENERGY -95.740445539225 Magnitude (Debye) : 1.58218 N 1.316847 -2.428194 3.637841 H 0.932794 -2.017555 4.471831 H 0.817546 -3.333713 3.477247 C 0.882497 -1.557008 2.486136 H -0.154636 -1.600317 2.307036 H 1.046962 -0.481362 2.662243 H 1.438078 -1.760627 1.577314 Methylamine-30water-NPT-pos-1_09210 FINAL SINGLE POINT ENERGY -95.738828674673 Magnitude (Debye) : 1.60454 N 1.315925 -2.421490 3.639134 H 0.925595 -2.023437 4.457951 H 0.814516 -3.329626 3.454204 C 0.877835 -1.555321 2.487026 H -0.136278 -1.604222 2.273726 H 1.043307 -0.483255 2.667860 H 1.437641 -1.759139 1.579037 Methylamine-30water-NPT-pos-1_09211 FINAL SINGLE POINT ENERGY -95.739750190520 Magnitude (Debye) : 1.59727 N 1.314059 -2.415033 3.638689 H 0.915731 -2.026020 4.453729 H 0.820415 -3.316468 3.435315 C 0.874762 -1.552981 2.488409 H -0.137994 -1.614219 2.238070 H 1.042870 -0.488597 2.678313 H 1.438755 -1.762671 1.581341 Methylamine-30water-NPT-pos-1_09212 FINAL SINGLE POINT ENERGY -95.742208118447 Magnitude (Debye) : 1.56063 N 1.311273 -2.408826 3.636427 H 0.902353 -2.024820 4.460490 H 0.834467 -3.296317 3.421259 C 0.873125 -1.550108 2.490106 H -0.157027 -1.629788 2.201729 H 1.045046 -0.495824 2.693106 H 1.441908 -1.770516 1.584866 Methylamine-30water-NPT-pos-1_09213 FINAL SINGLE POINT ENERGY -95.742889396571 Magnitude (Debye) : 1.50216 N 1.307565 -2.402473 3.632723 H 0.887028 -2.021682 4.474273 H 0.853935 -3.274566 3.411704 C 0.872229 -1.546940 2.491780 H -0.183764 -1.649402 2.168084 H 1.048989 -0.502965 2.711451 H 1.447158 -1.781686 1.590289 Methylamine-30water-NPT-pos-1_09214 FINAL SINGLE POINT ENERGY -95.741089803002 Magnitude (Debye) : 1.43576 N 1.302963 -2.395346 3.628213 H 0.872540 -2.019453 4.488481 H 0.874749 -3.258943 3.405403 C 0.871329 -1.543756 2.493067 H -0.207930 -1.670925 2.140824 H 1.053723 -0.508199 2.732269 H 1.454245 -1.794970 1.598163 Methylamine-30water-NPT-pos-1_09215 FINAL SINGLE POINT ENERGY -95.739250535214 Magnitude (Debye) : 1.37697 N 1.297527 -2.386898 3.623506 H 0.861293 -2.020439 4.497219 H 0.893197 -3.256514 3.400892 C 0.869914 -1.540781 2.493694 H -0.222172 -1.692125 2.122725 H 1.058227 -0.510468 2.754176 H 1.462767 -1.809009 1.608730 Methylamine-30water-NPT-pos-1_09216 FINAL SINGLE POINT ENERGY -95.739301479227 Magnitude (Debye) : 1.33754 N 1.291261 -2.377040 3.618970 H 0.854411 -2.025671 4.497181 H 0.908097 -3.269148 3.397666 C 0.867737 -1.538128 2.493517 H -0.222724 -1.711051 2.115239 H 1.061483 -0.509834 2.775514 H 1.472358 -1.822413 1.621796 Methylamine-30water-NPT-pos-1_09217 FINAL SINGLE POINT ENERGY -95.740444899682 Magnitude (Debye) : 1.32135 N 1.284112 -2.366287 3.614672 H 0.851483 -2.034771 4.488293 H 0.921225 -3.291722 3.396601 C 0.864782 -1.535789 2.492524 H -0.209113 -1.726243 2.118468 H 1.062544 -0.507341 2.794474 H 1.482801 -1.833874 1.636684 Methylamine-30water-NPT-pos-1_09218 FINAL SINGLE POINT ENERGY -95.740885903562 Magnitude (Debye) : 1.32293 N 1.276110 -2.355522 3.610458 H 0.850629 -2.046065 4.473767 H 0.935397 -3.315395 3.399034 C 0.861249 -1.533661 2.490823 H -0.184033 -1.736918 2.131171 H 1.060651 -0.504465 2.809336 H 1.494040 -1.842277 1.652311 Methylamine-30water-NPT-pos-1_09219 FINAL SINGLE POINT ENERGY -95.739755920742 Magnitude (Debye) : 1.33005 N 1.267478 -2.345656 3.606075 H 0.848871 -2.056959 4.459451 H 0.952586 -3.332109 3.405685 C 0.857577 -1.531584 2.488621 H -0.153552 -1.743193 2.150670 H 1.055349 -0.502474 2.818736 H 1.506104 -1.846758 1.667364 Methylamine-30water-NPT-pos-1_09220 FINAL SINGLE POINT ENERGY -95.737824108134 Magnitude (Debye) : 1.32928 N 1.258589 -2.337389 3.601338 H 0.843150 -2.064769 4.451733 H 0.973271 -3.337034 3.416268 C 0.854452 -1.529367 2.486198 H -0.127062 -1.746246 2.172913 H 1.046564 -0.501927 2.821889 H 1.518941 -1.846737 1.680538 Methylamine-30water-NPT-pos-1_09221 FINAL SINGLE POINT ENERGY -95.737062858300 Magnitude (Debye) : 1.31127 N 1.249818 -2.331056 3.596335 H 0.831977 -2.067891 4.453962 H 0.996528 -3.329323 3.429569 C 0.852658 -1.526834 2.483828 H -0.115283 -1.748020 2.193258 H 1.034600 -0.502423 2.818700 H 1.532229 -1.841924 1.690737 Methylamine-30water-NPT-pos-1_09222 FINAL SINGLE POINT ENERGY -95.738196279033 Magnitude (Debye) : 1.27292 N 1.241413 -2.326550 3.591546 H 0.816496 -2.066426 4.464050 H 1.020299 -3.312273 3.443674 C 0.852650 -1.523928 2.481627 H -0.124897 -1.750007 2.208285 H 1.020052 -0.502624 2.809752 H 1.545266 -1.832328 1.697191 Methylamine-30water-NPT-pos-1_09223 FINAL SINGLE POINT ENERGY -95.739239199625 Magnitude (Debye) : 1.21708 N 1.233499 -2.323348 3.587684 H 0.799701 -2.061648 4.475945 H 1.041781 -3.293048 3.456289 C 0.854145 -1.520793 2.479460 H -0.153435 -1.751916 2.217229 H 1.003641 -0.500601 2.796162 H 1.557010 -1.818262 1.699453 Methylamine-30water-NPT-pos-1_09224 FINAL SINGLE POINT ENERGY -95.738770622227 Magnitude (Debye) : 1.15307 N 1.226150 -2.320704 3.585386 H 0.784696 -2.055041 4.483231 H 1.058128 -3.280850 3.465230 C 0.856269 -1.517709 2.477049 H -0.190957 -1.751955 2.221263 H 0.986065 -0.494558 2.779309 H 1.566286 -1.800321 1.697359 Methylamine-30water-NPT-pos-1_09225 FINAL SINGLE POINT ENERGY -95.738120841928 Magnitude (Debye) : 1.09547 N 1.219409 -2.318011 3.584995 H 0.773442 -2.047700 4.481746 H 1.067439 -3.282322 3.469109 C 0.858066 -1.514901 2.474142 H -0.226251 -1.748267 2.221839 H 0.967910 -0.483733 2.760516 H 1.572024 -1.779317 1.691007 Methylamine-30water-NPT-pos-1_09226 FINAL SINGLE POINT ENERGY -95.738346315475 Magnitude (Debye) : 1.05886 N 1.213287 -2.315173 3.586475 H 0.766257 -2.040124 4.470613 H 1.069405 -3.296715 3.467812 C 0.858823 -1.512427 2.470603 H -0.250895 -1.739835 2.219883 H 0.949668 -0.469000 2.740865 H 1.573429 -1.756207 1.680755 Methylamine-30water-NPT-pos-1_09227 FINAL SINGLE POINT ENERGY -95.738880321281 Magnitude (Debye) : 1.05266 N 1.207808 -2.312596 3.589434 H 0.761713 -2.032108 4.452410 H 1.064954 -3.316395 3.462344 C 0.858136 -1.510169 2.466403 H -0.260187 -1.726616 2.215782 H 0.931849 -0.452725 2.721220 H 1.570069 -1.732027 1.667207 Methylamine-30water-NPT-pos-1_09228 FINAL SINGLE POINT ENERGY -95.739374889055 Magnitude (Debye) : 1.07986 N 1.203050 -2.310846 3.593233 H 0.756863 -2.022710 4.432637 H 1.055426 -3.332020 3.454230 C 0.855874 -1.507906 2.461597 H -0.252936 -1.709410 2.209537 H 0.915079 -0.437934 2.702394 H 1.561920 -1.707850 1.651172 Methylamine-30water-NPT-pos-1_09229 FINAL SINGLE POINT ENERGY -95.740333272541 Magnitude (Debye) : 1.13667 N 1.199124 -2.310342 3.597163 H 0.748129 -2.010612 4.417846 H 1.042012 -3.336780 3.445010 C 0.852171 -1.505397 2.456296 H -0.231311 -1.689734 2.200831 H 0.900136 -0.427288 2.685292 H 1.549394 -1.684748 1.633590 Methylamine-30water-NPT-pos-1_09230 FINAL SINGLE POINT ENERGY -95.741781631854 Magnitude (Debye) : 1.21234 N 1.196073 -2.311191 3.600710 H 0.733133 -1.995126 4.412143 H 1.025489 -3.327981 3.435934 C 0.847432 -1.502433 2.450665 H -0.201019 -1.669730 2.188958 H 0.887886 -0.422300 2.670926 H 1.533356 -1.663736 1.615429 Methylamine-30water-NPT-pos-1_09231 FINAL SINGLE POINT ENERGY -95.742406460195 Magnitude (Debye) : 1.29233 N 1.193767 -2.313096 3.603751 H 0.712376 -1.977270 4.414410 H 1.006025 -3.307305 3.427738 C 0.842339 -1.498870 2.444915 H -0.171213 -1.651994 2.172717 H 0.879158 -0.422952 2.660351 H 1.515086 -1.645714 1.597578 Methylamine-30water-NPT-pos-1_09232 FINAL SINGLE POINT ENERGY -95.741547615811 Magnitude (Debye) : 1.36366 N 1.191941 -2.315379 3.606483 H 0.689000 -1.959628 4.419319 H 0.982985 -3.280566 3.420452 C 0.837711 -1.494662 2.439288 H -0.152631 -1.639093 2.150656 H 0.874580 -0.427699 2.654532 H 1.496178 -1.631416 1.580756 Methylamine-30water-NPT-pos-1_09233 FINAL SINGLE POINT ENERGY -95.740733481239 Magnitude (Debye) : 1.41798 N 1.190329 -2.317171 3.609168 H 0.666958 -1.945078 4.420902 H 0.954941 -3.256373 3.413400 C 0.834123 -1.489906 2.433963 H -0.152673 -1.632686 2.122180 H 0.874413 -0.433895 2.654200 H 1.478321 -1.621373 1.565482 Methylamine-30water-NPT-pos-1_09234 FINAL SINGLE POINT ENERGY -95.741202794257 Magnitude (Debye) : 1.45274 N 1.188738 -2.317753 3.611909 H 0.649361 -1.935604 4.415274 H 0.920333 -3.242430 3.405741 C 0.831521 -1.484844 2.428937 H -0.170474 -1.632752 2.089042 H 0.878444 -0.438601 2.659683 H 1.463011 -1.615882 1.552130 Methylamine-30water-NPT-pos-1_09235 FINAL SINGLE POINT ENERGY -95.741962053324 Magnitude (Debye) : 1.47259 N 1.187007 -2.316943 3.614538 H 0.637649 -1.931736 4.401630 H 0.878951 -3.240611 3.397535 C 0.829313 -1.479781 2.424020 H -0.197880 -1.637729 2.055346 H 0.886010 -0.439661 2.670745 H 1.451314 -1.614976 1.541063 Methylamine-30water-NPT-pos-1_09236 FINAL SINGLE POINT ENERGY -95.741299414296 Magnitude (Debye) : 1.48823 N 1.184952 -2.315187 3.616605 H 0.631324 -1.932420 4.382270 H 0.833001 -3.245773 3.390216 C 0.826819 -1.474957 2.418990 H -0.224940 -1.645354 2.025842 H 0.896150 -0.436615 2.686459 H 1.443791 -1.618391 1.532744 Methylamine-30water-NPT-pos-1_09237 FINAL SINGLE POINT ENERGY -95.739124642962 Magnitude (Debye) : 1.51095 N 1.182404 -2.313251 3.617507 H 0.628087 -1.935184 4.362044 H 0.786456 -3.249868 3.385809 C 0.823578 -1.470473 2.413724 H -0.243893 -1.653420 2.004394 H 0.907779 -0.430901 2.705208 H 1.440547 -1.625574 1.527733 Methylamine-30water-NPT-pos-1_09238 FINAL SINGLE POINT ENERGY -95.737184530247 Magnitude (Debye) : 1.54711 N 1.179265 -2.311847 3.616666 H 0.624657 -1.936772 4.346914 H 0.743491 -3.246440 3.385858 C 0.819418 -1.466315 2.408246 H -0.250318 -1.660138 1.993381 H 0.919813 -0.425182 2.724888 H 1.441376 -1.635747 1.526571 Methylamine-30water-NPT-pos-1_09239 FINAL SINGLE POINT ENERGY -95.737244598088 Magnitude (Debye) : 1.59571 N 1.175461 -2.311408 3.613745 H 0.618598 -1.934447 4.341317 H 0.707259 -3.232565 3.390910 C 0.814427 -1.462425 2.402714 H -0.243071 -1.664284 1.993606 H 0.931279 -0.422216 2.743254 H 1.445892 -1.647990 1.529630 Methylamine-30water-NPT-pos-1_09240 FINAL SINGLE POINT ENERGY -95.738948318573 Magnitude (Debye) : 1.64919 N 1.170842 -2.311954 3.608808 H 0.610258 -1.927340 4.345633 H 0.679212 -3.209091 3.400446 C 0.808921 -1.458759 2.397386 H -0.224208 -1.665293 2.004283 H 0.941400 -0.423881 2.758291 H 1.453619 -1.661338 1.536978 Methylamine-30water-NPT-pos-1_09241 FINAL SINGLE POINT ENERGY -95.739855598569 Magnitude (Debye) : 1.69610 N 1.165219 -2.313103 3.602304 H 0.602846 -1.916611 4.356109 H 0.658674 -3.180390 3.412992 C 0.803449 -1.455303 2.392592 H -0.199156 -1.663394 2.022968 H 0.949684 -0.430603 2.768529 H 1.464012 -1.674863 1.548307 Methylamine-30water-NPT-pos-1_09242 FINAL SINGLE POINT ENERGY -95.738376994594 Magnitude (Debye) : 1.72506 N 1.158500 -2.314191 3.594857 H 0.600528 -1.904346 4.367268 H 0.642739 -3.153718 3.426398 C 0.798786 -1.452080 2.388701 H -0.176680 -1.659702 2.045659 H 0.955995 -0.441174 2.773265 H 1.476431 -1.687742 1.562937 Methylamine-30water-NPT-pos-1_09243 FINAL SINGLE POINT ENERGY -95.736290005460 Magnitude (Debye) : 1.72830 N 1.150776 -2.314500 3.587050 H 0.606505 -1.892402 4.374435 H 0.627131 -3.137214 3.438438 C 0.795790 -1.449161 2.386046 H -0.167092 -1.655920 2.067606 H 0.960576 -0.452895 2.772655 H 1.490083 -1.699323 1.579848 Methylamine-30water-NPT-pos-1_09244 FINAL SINGLE POINT ENERGY -95.736672468048 Magnitude (Debye) : 1.70310 N 1.142220 -2.313592 3.579265 H 0.622109 -1.881805 4.375092 H 0.608633 -3.135957 3.447704 C 0.795005 -1.446733 2.384788 H -0.177273 -1.653252 2.085196 H 0.963958 -0.462077 2.767628 H 1.504000 -1.709174 1.597726 Methylamine-30water-NPT-pos-1_09245 FINAL SINGLE POINT ENERGY -95.738841466340 Magnitude (Debye) : 1.65125 N 1.132917 -2.311571 3.571630 H 0.646660 -1.872564 4.369343 H 0.587596 -3.148495 3.454119 C 0.796246 -1.445113 2.384821 H -0.205466 -1.651211 2.097564 H 0.966753 -0.465071 2.759512 H 1.517114 -1.717110 1.615017 Methylamine-30water-NPT-pos-1_09246 FINAL SINGLE POINT ENERGY -95.739630616981 Magnitude (Debye) : 1.57877 N 1.122882 -2.309022 3.564043 H 0.677724 -1.863626 4.359942 H 0.567613 -3.167849 3.458511 C 0.798696 -1.444624 2.385881 H -0.242293 -1.647855 2.105999 H 0.969388 -0.459717 2.749454 H 1.528401 -1.723161 1.630046 Methylamine-30water-NPT-pos-1_09247 FINAL SINGLE POINT ENERGY -95.738321157091 Magnitude (Debye) : 1.49552 N 1.112196 -2.306696 3.556282 H 0.711826 -1.853096 4.351686 H 0.552896 -3.185762 3.461851 C 0.801408 -1.445375 2.387719 H -0.276653 -1.641138 2.112163 H 0.971940 -0.446546 2.737947 H 1.537013 -1.727494 1.641229 Methylamine-30water-NPT-pos-1_09248 FINAL SINGLE POINT ENERGY -95.736872481316 Magnitude (Debye) : 1.41303 N 1.101058 -2.305216 3.548153 H 0.745753 -1.839105 4.349559 H 0.546205 -3.196016 3.464849 C 0.803660 -1.447187 2.390164 H -0.300017 -1.629813 2.117107 H 0.974199 -0.428795 2.724851 H 1.542284 -1.730314 1.647337 Methylamine-30water-NPT-pos-1_09249 FINAL SINGLE POINT ENERGY -95.737019709619 Magnitude (Debye) : 1.34136 N 1.089718 -2.304865 3.539692 H 0.777952 -1.821337 4.355804 H 0.548077 -3.195775 3.467870 C 0.805035 -1.449664 2.393068 H -0.307644 -1.613590 2.121155 H 0.975913 -0.411146 2.709850 H 1.543650 -1.731805 1.647711 Methylamine-30water-NPT-pos-1_09250 FINAL SINGLE POINT ENERGY -95.738364613532 Magnitude (Debye) : 1.28615 N 1.078459 -2.305489 3.531263 H 0.808758 -1.801995 4.368178 H 0.556708 -3.186001 3.470965 C 0.805392 -1.452340 2.396234 H -0.298487 -1.592977 2.124023 H 0.977035 -0.398076 2.692944 H 1.540583 -1.732104 1.642357 Methylamine-30water-NPT-pos-1_09251 FINAL SINGLE POINT ENERGY -95.739220796897 Magnitude (Debye) : 1.24717 N 1.067651 -2.306538 3.523440 H 0.839249 -1.784979 4.381352 H 0.568062 -3.171547 3.473962 C 0.804840 -1.454780 2.399407 H -0.275069 -1.569106 2.124894 H 0.977869 -0.392616 2.674697 H 1.532648 -1.731339 1.631900 Methylamine-30water-NPT-pos-1_09252 FINAL SINGLE POINT ENERGY -95.738731335743 Magnitude (Debye) : 1.21890 N 1.057777 -2.307263 3.516782 H 0.870050 -1.774077 4.389910 H 0.576587 -3.160274 3.476605 C 0.803737 -1.456658 2.402298 H -0.243540 -1.543552 2.122386 H 0.979126 -0.395686 2.656261 H 1.519654 -1.729696 1.617408 Methylamine-30water-NPT-pos-1_09253 FINAL SINGLE POINT ENERGY -95.737911140507 Magnitude (Debye) : 1.19264 N 1.049296 -2.307043 3.511657 H 0.900938 -1.771618 4.390546 H 0.577283 -3.159655 3.478777 C 0.802656 -1.457806 2.404645 H -0.213303 -1.518065 2.114584 H 0.981896 -0.405877 2.639244 H 1.501852 -1.727497 1.600146 Methylamine-30water-NPT-pos-1_09254 FINAL SINGLE POINT ENERGY -95.738083167014 Magnitude (Debye) : 1.15971 N 1.042411 -2.305806 3.508155 H 0.931011 -1.777868 4.383069 H 0.568625 -3.171455 3.480651 C 0.802205 -1.458251 2.406237 H -0.194716 -1.494135 2.099528 H 0.987532 -0.419675 2.625503 H 1.480044 -1.725256 1.581324 Methylamine-30water-NPT-pos-1_09255 FINAL SINGLE POINT ENERGY -95.738902254504 Magnitude (Debye) : 1.11478 N 1.036988 -2.304154 3.506070 H 0.959015 -1.790890 4.370690 H 0.553381 -3.189990 3.482590 C 0.802655 -1.458194 2.406874 H -0.194158 -1.472581 2.076556 H 0.997384 -0.432346 2.616812 H 1.455529 -1.723676 1.561914 Methylamine-30water-NPT-pos-1_09256 FINAL SINGLE POINT ENERGY -95.739095396877 Magnitude (Debye) : 1.05871 N 1.032706 -2.303034 3.504936 H 0.983763 -1.806865 4.359550 H 0.536267 -3.206368 3.484914 C 0.803662 -1.457887 2.406296 H -0.210049 -1.453562 2.047696 H 1.012386 -0.439637 2.614418 H 1.429878 -1.723553 1.542618 Methylamine-30water-NPT-pos-1_09257 FINAL SINGLE POINT ENERGY -95.738613182474 Magnitude (Debye) : 1.00003 N 1.029246 -2.303289 3.504172 H 1.004512 -1.821372 4.356643 H 0.521329 -3.213419 3.487773 C 0.804473 -1.457450 2.404230 H -0.234609 -1.436926 2.017356 H 1.032635 -0.439786 2.618605 H 1.404643 -1.725607 1.523991 Methylamine-30water-NPT-pos-1_09258 FINAL SINGLE POINT ENERGY -95.738476070000 Magnitude (Debye) : 0.95198 N 1.026393 -2.305334 3.503369 H 1.021065 -1.831655 4.365813 H 0.510709 -3.207878 3.491145 C 0.804371 -1.456768 2.400507 H -0.258919 -1.422428 1.990543 H 1.057209 -0.434490 2.628503 H 1.381124 -1.730318 1.506635 Methylamine-30water-NPT-pos-1_09259 FINAL SINGLE POINT ENERGY -95.738642745461 Magnitude (Debye) : 0.92578 N 1.024102 -2.309019 3.502498 H 1.033477 -1.838199 4.384721 H 0.504276 -3.190772 3.494880 C 0.802919 -1.455554 2.395120 H -0.276208 -1.409761 1.971413 H 1.084362 -0.427977 2.642265 H 1.360261 -1.737836 1.491300 Methylamine-30water-NPT-pos-1_09260 FINAL SINGLE POINT ENERGY -95.738345206305 Magnitude (Debye) : 0.92676 N 1.022522 -2.313716 3.501821 H 1.041721 -1.843754 4.406328 H 0.499546 -3.167217 3.498759 C 0.799986 -1.453509 2.388214 H -0.282694 -1.398556 1.962698 H 1.112005 -0.424985 2.657520 H 1.342659 -1.747998 1.478813 Methylamine-30water-NPT-pos-1_09261 FINAL SINGLE POINT ENERGY -95.737956277669 Magnitude (Debye) : 0.95601 N 1.021966 -2.318564 3.501618 H 1.045693 -1.851097 4.423107 H 0.492077 -3.145327 3.502546 C 0.795691 -1.450451 2.380063 H -0.277479 -1.388378 1.965606 H 1.138197 -0.429051 2.671866 H 1.328669 -1.760414 1.469869 Methylamine-30water-NPT-pos-1_09262 FINAL SINGLE POINT ENERGY -95.738758716343 Magnitude (Debye) : 1.01079 N 1.022752 -2.322813 3.501988 H 1.045386 -1.861613 4.430100 H 0.477270 -3.132924 3.506024 C 0.790360 -1.446390 2.371049 H -0.262518 -1.378713 1.979779 H 1.161522 -0.441631 2.683261 H 1.318444 -1.774563 1.464823 Methylamine-30water-NPT-pos-1_09263 FINAL SINGLE POINT ENERGY -95.740389307862 Magnitude (Debye) : 1.08221 N 1.024952 -2.326220 3.502803 H 1.040992 -1.874918 4.426064 H 0.453587 -3.132586 3.508964 C 0.784534 -1.441546 2.361655 H -0.242851 -1.368922 2.003248 H 1.181334 -0.461884 2.690317 H 1.311907 -1.789897 1.463589 Methylamine-30water-NPT-pos-1_09264 FINAL SINGLE POINT ENERGY -95.740479924892 Magnitude (Debye) : 1.15688 N 1.028266 -2.329175 3.503724 H 1.032881 -1.888948 4.413603 H 0.424218 -3.139897 3.511087 C 0.778964 -1.436341 2.352437 H -0.226582 -1.358224 2.032597 H 1.197928 -0.486829 2.692500 H 1.308664 -1.805898 1.465673 Methylamine-30water-NPT-pos-1_09265 FINAL SINGLE POINT ENERGY -95.738574062128 Magnitude (Debye) : 1.22310 N 1.032169 -2.332413 3.504248 H 1.021497 -1.900334 4.398542 H 0.395025 -3.147190 3.512081 C 0.774471 -1.431355 2.343935 H -0.223133 -1.345788 2.063866 H 1.212538 -0.511853 2.690182 H 1.307916 -1.822094 1.470271 Methylamine-30water-NPT-pos-1_09266 FINAL SINGLE POINT ENERGY -95.737276200889 Magnitude (Debye) : 1.27493 N 1.036153 -2.336609 3.503843 H 1.007210 -1.905394 4.387811 H 0.371394 -3.148073 3.511662 C 0.771577 -1.427207 2.336528 H -0.238472 -1.331073 2.094253 H 1.227010 -0.531741 2.684404 H 1.308444 -1.838057 1.476381 Methylamine-30water-NPT-pos-1_09267 FINAL SINGLE POINT ENERGY -95.737992747423 Magnitude (Debye) : 1.31205 N 1.039864 -2.342095 3.502199 H 0.990318 -1.901932 4.385581 H 0.356514 -3.139403 3.509609 C 0.770145 -1.424374 2.330378 H -0.270299 -1.314281 2.123185 H 1.243016 -0.542305 2.676278 H 1.308750 -1.853399 1.482858 Methylamine-30water-NPT-pos-1_09268 FINAL SINGLE POINT ENERGY -95.739047478820 Magnitude (Debye) : 1.33881 N 1.043132 -2.348721 3.499415 H 0.971330 -1.890709 4.390273 H 0.350828 -3.121546 3.505769 C 0.769521 -1.423039 2.325550 H -0.309119 -1.296406 2.151392 H 1.261064 -0.542101 2.666246 H 1.307303 -1.867784 1.488481 Methylamine-30water-NPT-pos-1_09269 FINAL SINGLE POINT ENERGY -95.738502015098 Magnitude (Debye) : 1.36279 N 1.045981 -2.355900 3.495906 H 0.951274 -1.875020 4.395790 H 0.351910 -3.098163 3.500051 C 0.769029 -1.423065 2.322160 H -0.343891 -1.278809 2.179405 H 1.280029 -0.533082 2.653774 H 1.302776 -1.880917 1.492046 Methylamine-30water-NPT-pos-1_09270 FINAL SINGLE POINT ENERGY -95.736591085697 Magnitude (Debye) : 1.39180 N 1.048625 -2.362791 3.492124 H 0.931602 -1.858898 4.395452 H 0.354728 -3.075577 3.492412 C 0.768266 -1.424109 2.320362 H -0.366175 -1.262773 2.207039 H 1.297616 -0.519592 2.637784 H 1.294150 -1.892527 1.492526 Methylamine-30water-NPT-pos-1_09271 FINAL SINGLE POINT ENERGY -95.735556071799 Magnitude (Debye) : 1.43078 N 1.051387 -2.368561 3.488362 H 0.913825 -1.845594 4.384929 H 0.353188 -3.060868 3.482824 C 0.767124 -1.425790 2.320272 H -0.371361 -1.249288 2.233612 H 1.311397 -0.506547 2.617399 H 1.280692 -1.902358 1.489233 Methylamine-30water-NPT-pos-1_09272 FINAL SINGLE POINT ENERGY -95.737151822343 Magnitude (Debye) : 1.48013 N 1.054480 -2.372717 3.484704 H 0.899126 -1.836840 4.363325 H 0.343561 -3.058321 3.471286 C 0.765720 -1.427818 2.321892 H -0.358646 -1.238932 2.258264 H 1.319681 -0.497950 2.592454 H 1.261906 -1.910183 1.481947 Methylamine-30water-NPT-pos-1_09273 FINAL SINGLE POINT ENERGY -95.740020008607 Magnitude (Debye) : 1.53563 N 1.057801 -2.375334 3.481015 H 0.888050 -1.832562 4.333293 H 0.327494 -3.066696 3.457948 C 0.764354 -1.430070 2.325094 H -0.331000 -1.231750 2.280191 H 1.322018 -0.496079 2.563634 H 1.237510 -1.915835 1.470948 Methylamine-30water-NPT-pos-1_09274 FINAL SINGLE POINT ENERGY -95.741133961748 Magnitude (Debye) : 1.58938 N 1.061007 -2.376967 3.476975 H 0.880324 -1.830836 4.300622 H 0.310952 -3.080531 3.443251 C 0.763509 -1.432620 2.329629 H -0.295361 -1.227067 2.298799 H 1.319372 -0.501184 2.532351 H 1.207473 -1.919262 1.456950 Methylamine-30water-NPT-pos-1_09275 FINAL SINGLE POINT ENERGY -95.739697371359 Magnitude (Debye) : 1.63148 N 1.063761 -2.378345 3.472162 H 0.874947 -1.828438 4.272895 H 0.300467 -3.093754 3.427898 C 0.763823 -1.435742 2.335147 H -0.262334 -1.223377 2.313845 H 1.314082 -0.511501 2.500479 H 1.172084 -1.920583 1.440942 Methylamine-30water-NPT-pos-1_09276 FINAL SINGLE POINT ENERGY -95.738393540139 Magnitude (Debye) : 1.65230 N 1.065885 -2.380055 3.466247 H 0.870791 -1.822570 4.256540 H 0.300425 -3.102122 3.412684 C 0.765892 -1.439833 2.341238 H -0.243551 -1.218660 2.325533 H 1.309487 -0.523686 2.469979 H 1.131973 -1.920134 1.424005 Methylamine-30water-NPT-pos-1_09277 FINAL SINGLE POINT ENERGY -95.739613313096 Magnitude (Debye) : 1.64443 N 1.067351 -2.382300 3.459229 H 0.867524 -1.813210 4.253346 H 0.312154 -3.104052 3.398325 C 0.769843 -1.445222 2.347467 H -0.245719 -1.211516 2.334525 H 1.309075 -0.533888 2.442486 H 1.088074 -1.918464 1.407162 Methylamine-30water-NPT-pos-1_09278 FINAL SINGLE POINT ENERGY -95.741630481073 Magnitude (Debye) : 1.60527 N 1.068264 -2.384827 3.451472 H 0.865961 -1.803765 4.259709 H 0.333813 -3.100802 3.385307 C 0.775057 -1.451941 2.353423 H -0.265985 -1.202263 2.341805 H 1.315253 -0.539458 2.419011 H 1.041532 -1.916267 1.391331 Methylamine-30water-NPT-pos-1_09279 FINAL SINGLE POINT ENERGY -95.741501358440 Magnitude (Debye) : 1.54041 N 1.068892 -2.387077 3.443520 H 0.867449 -1.799133 4.269414 H 0.360654 -3.096446 3.373787 C 0.780479 -1.459645 2.358735 H -0.294526 -1.192571 2.348474 H 1.328375 -0.540444 2.399940 H 0.993646 -1.914265 1.377373 Methylamine-30water-NPT-pos-1_09280 FINAL SINGLE POINT ENERGY -95.739219140866 Magnitude (Debye) : 1.46401 N 1.069656 -2.388428 3.435877 H 0.873054 -1.803306 4.276921 H 0.386109 -3.097084 3.363583 C 0.785147 -1.467733 2.363083 H -0.320785 -1.184177 2.355585 H 1.346768 -0.539648 2.385263 H 0.945847 -1.913127 1.366111 Methylamine-30water-NPT-pos-1_09281 FINAL SINGLE POINT ENERGY -95.737232984814 Magnitude (Debye) : 1.39417 N 1.070973 -2.388485 3.428878 H 0.883121 -1.818110 4.279157 H 0.404571 -3.108230 3.354400 C 0.788420 -1.475539 2.366198 H -0.337102 -1.178115 2.364044 H 1.367685 -0.541180 2.374803 H 0.899661 -1.913439 1.358256 Methylamine-30water-NPT-pos-1_09282 FINAL SINGLE POINT ENERGY -95.736978351146 Magnitude (Debye) : 1.34589 N 1.073017 -2.387378 3.422623 H 0.897161 -1.842869 4.276140 H 0.414875 -3.130998 3.346220 C 0.789952 -1.482492 2.367872 H -0.339378 -1.174583 2.374574 H 1.388418 -0.548704 2.368272 H 0.856651 -1.915731 1.354239 Methylamine-30water-NPT-pos-1_09283 FINAL SINGLE POINT ENERGY -95.737556492911 Magnitude (Debye) : 1.32480 N 1.075677 -2.385834 3.416967 H 0.913948 -1.874583 4.271034 H 0.420855 -3.160867 3.339445 C 0.789606 -1.488208 2.367984 H -0.326727 -1.173040 2.387709 H 1.407068 -0.564296 2.365211 H 0.818312 -1.920516 1.354035 Methylamine-30water-NPT-pos-1_09284 FINAL SINGLE POINT ENERGY -95.737956765373 Magnitude (Debye) : 1.32535 N 1.078748 -2.384900 3.411595 H 0.931863 -1.908707 4.269385 H 0.428232 -3.190662 3.334602 C 0.787427 -1.492524 2.366520 H -0.301216 -1.172261 2.403803 H 1.422923 -0.588025 2.364932 H 0.785938 -1.928307 1.357082 Methylamine-30water-NPT-pos-1_09285 FINAL SINGLE POINT ENERGY -95.738300434932 Magnitude (Debye) : 1.33437 N 1.082098 -2.385541 3.406193 H 0.949494 -1.940848 4.276690 H 0.441465 -3.214226 3.331972 C 0.783660 -1.495521 2.363582 H -0.267901 -1.170292 2.423054 H 1.436567 -0.618013 2.366496 H 0.760448 -1.939564 1.362343 Methylamine-30water-NPT-pos-1_09286 FINAL SINGLE POINT ENERGY -95.738766790098 Magnitude (Debye) : 1.33694 N 1.085693 -2.388324 3.400707 H 0.966240 -1.968803 4.294576 H 0.462476 -3.228296 3.331448 C 0.778761 -1.497501 2.359358 H -0.234684 -1.164439 2.445570 H 1.449754 -0.650876 2.368749 H 0.742216 -1.954574 1.368549 Methylamine-30water-NPT-pos-1_09287 FINAL SINGLE POINT ENERGY -95.739196539073 Magnitude (Debye) : 1.32207 N 1.089584 -2.393309 3.395454 H 0.982364 -1.993093 4.318915 H 0.490522 -3.233054 3.332546 C 0.773328 -1.498924 2.354084 H -0.210781 -1.151642 2.471412 H 1.464874 -0.682592 2.370421 H 0.730945 -1.973284 1.374556 Methylamine-30water-NPT-pos-1_09288 FINAL SINGLE POINT ENERGY -95.739796463882 Magnitude (Debye) : 1.28669 N 1.093920 -2.400122 3.390940 H 0.998445 -2.015504 4.342201 H 0.522422 -3.232226 3.334486 C 0.767856 -1.500226 2.348023 H -0.202692 -1.129741 2.500360 H 1.483927 -0.709785 2.370251 H 0.725651 -1.995137 1.379675 Methylamine-30water-NPT-pos-1_09289 FINAL SINGLE POINT ENERGY -95.740314424273 Magnitude (Debye) : 1.23601 N 1.098932 -2.408101 3.387586 H 1.014872 -2.037442 4.357462 H 0.553166 -3.232564 3.336305 C 0.762465 -1.501604 2.341501 H -0.209925 -1.099172 2.531217 H 1.507306 -0.730921 2.367105 H 0.724782 -2.019034 1.383810 Methylamine-30water-NPT-pos-1_09290 FINAL SINGLE POINT ENERGY -95.740293676476 Magnitude (Debye) : 1.18070 N 1.104844 -2.416519 3.385561 H 1.031651 -2.059241 4.360708 H 0.577591 -3.241581 3.337077 C 0.756963 -1.502958 2.334937 H -0.225385 -1.063288 2.561445 H 1.533223 -0.746671 2.360071 H 0.726466 -2.043456 1.387346 Methylamine-30water-NPT-pos-1_09291 FINAL SINGLE POINT ENERGY -95.739817934777 Magnitude (Debye) : 1.13254 N 1.111684 -2.424931 3.384727 H 1.048416 -2.080128 4.351822 H 0.593182 -3.263115 3.336200 C 0.751146 -1.504047 2.328794 H -0.240026 -1.026846 2.587821 H 1.558286 -0.759188 2.348546 H 0.728790 -2.066706 1.390883 Methylamine-30water-NPT-pos-1_09292 FINAL SINGLE POINT ENERGY -95.738638065840 Magnitude (Debye) : 1.10020 N 1.119197 -2.433422 3.384645 H 1.064492 -2.098369 4.334697 H 0.601688 -3.294224 3.333603 C 0.744994 -1.504686 2.323484 H -0.246679 -0.994308 2.607478 H 1.578767 -0.770922 2.332314 H 0.730001 -2.087178 1.394969 Methylamine-30water-NPT-pos-1_09293 FINAL SINGLE POINT ENERGY -95.736965766731 Magnitude (Debye) : 1.08767 N 1.126965 -2.442467 3.384649 H 1.079041 -2.111539 4.316553 H 0.607523 -3.327266 3.329682 C 0.738662 -1.504837 2.319307 H -0.241317 -0.968984 2.618555 H 1.591754 -0.783710 2.311569 H 0.728599 -2.103589 1.399903 Methylamine-30water-NPT-pos-1_09294 FINAL SINGLE POINT ENERGY -95.736359369274 Magnitude (Debye) : 1.09478 N 1.134612 -2.452570 3.384052 H 1.091283 -2.117306 4.305391 H 0.614931 -3.354494 3.325062 C 0.732417 -1.504625 2.316433 H -0.223052 -0.952721 2.620442 H 1.595841 -0.798336 2.286865 H 0.723363 -2.115159 1.405614 Methylamine-30water-NPT-pos-1_09295 FINAL SINGLE POINT ENERGY -95.737736856082 Magnitude (Debye) : 1.11774 N 1.141900 -2.463951 3.382470 H 1.100748 -2.114863 4.305455 H 0.626380 -3.371015 3.320363 C 0.726602 -1.504333 2.314883 H -0.194042 -0.945656 2.613886 H 1.591395 -0.814439 2.258992 H 0.713355 -2.121716 1.411634 Methylamine-30water-NPT-pos-1_09296 FINAL SINGLE POINT ENERGY -95.739327218116 Magnitude (Debye) : 1.14991 N 1.148744 -2.476387 3.380031 H 1.107396 -2.105994 4.314209 H 0.642145 -3.375746 3.316042 C 0.721641 -1.504407 2.314537 H -0.159637 -0.945857 2.601088 H 1.580533 -0.830640 2.228811 H 0.697937 -2.123704 1.417150 Methylamine-30water-NPT-pos-1_09297 FINAL SINGLE POINT ENERGY -95.738765786452 Magnitude (Debye) : 1.18370 N 1.155197 -2.489244 3.377205 H 1.111529 -2.094457 4.324430 H 0.660330 -3.371550 3.312287 C 0.718059 -1.505461 2.315141 H -0.128276 -0.949085 2.585647 H 1.566744 -0.844867 2.197097 H 0.676779 -2.122095 1.421153 Methylamine-30water-NPT-pos-1_09298 FINAL SINGLE POINT ENERGY -95.736846526515 Magnitude (Debye) : 1.21232 N 1.161438 -2.501615 3.374483 H 1.113609 -2.084302 4.328794 H 0.677158 -3.364823 3.308970 C 0.716408 -1.508185 2.316379 H -0.109707 -0.949669 2.571867 H 1.554003 -0.854984 2.164461 H 0.649863 -2.118183 1.422691 Methylamine-30water-NPT-pos-1_09299 FINAL SINGLE POINT ENERGY -95.736891851888 Magnitude (Debye) : 1.23066 N 1.167691 -2.512561 3.372159 H 1.114110 -2.078576 4.322842 H 0.688083 -3.363561 3.305750 C 0.716982 -1.513054 2.317987 H -0.110238 -0.943555 2.563072 H 1.545392 -0.859653 2.131454 H 0.617484 -2.113269 1.421205 Methylamine-30water-NPT-pos-1_09300 FINAL SINGLE POINT ENERGY -95.739582374883 Magnitude (Debye) : 1.23681 N 1.174072 -2.521457 3.370242 H 1.113389 -2.078696 4.305936 H 0.690143 -3.373096 3.302392 C 0.719529 -1.520013 2.319839 H -0.128088 -0.931650 2.560122 H 1.541862 -0.859094 2.098840 H 0.580265 -2.108319 1.416885 Methylamine-30water-NPT-pos-1_09301 FINAL SINGLE POINT ENERGY -95.741702434577 Magnitude (Debye) : 1.23498 N 1.180451 -2.528305 3.368445 H 1.111573 -2.084186 4.281362 H 0.684161 -3.392166 3.299084 C 0.723363 -1.528534 2.321863 H -0.154669 -0.919200 2.561893 H 1.542020 -0.855211 2.067813 H 0.539243 -2.103745 1.410878 Methylamine-30water-NPT-pos-1_09302 FINAL SINGLE POINT ENERGY -95.740839633795 Magnitude (Debye) : 1.23474 N 1.186498 -2.533677 3.366222 H 1.108493 -2.092671 4.255891 H 0.674229 -3.413945 3.296366 C 0.727742 -1.537958 2.323923 H -0.180042 -0.912122 2.566875 H 1.543095 -0.850955 2.039906 H 0.495943 -2.099458 1.405154 Methylamine-30water-NPT-pos-1_09303 FINAL SINGLE POINT ENERGY -95.738445141682 Magnitude (Debye) : 1.24549 N 1.191876 -2.538336 3.362935 H 1.103744 -2.100611 4.237957 H 0.665117 -3.430685 3.294755 C 0.732065 -1.547750 2.325806 H -0.196616 -0.914483 2.574097 H 1.542282 -0.849327 2.016640 H 0.452322 -2.095176 1.401998 Methylamine-30water-NPT-pos-1_09304 FINAL SINGLE POINT ENERGY -95.737656512846 Magnitude (Debye) : 1.27236 N 1.196353 -2.542855 3.358155 H 1.097028 -2.105271 4.233578 H 0.660250 -3.437161 3.294456 C 0.735891 -1.557568 2.327282 H -0.200069 -0.927921 2.583262 H 1.537727 -0.852570 1.999137 H 0.410538 -2.090792 1.403341 Methylamine-30water-NPT-pos-1_09305 FINAL SINGLE POINT ENERGY -95.739239061091 Magnitude (Debye) : 1.31567 N 1.199822 -2.547367 3.351952 H 1.088671 -2.106816 4.242238 H 0.660923 -3.431872 3.295299 C 0.738911 -1.567253 2.328166 H -0.189193 -0.951827 2.594660 H 1.528977 -0.861697 1.987833 H 0.372637 -2.086636 1.410205 Methylamine-30water-NPT-pos-1_09306 FINAL SINGLE POINT ENERGY -95.741092983367 Magnitude (Debye) : 1.37082 N 1.202300 -2.551582 3.344859 H 1.079768 -2.108094 4.257299 H 0.666157 -3.417176 3.296782 C 0.740953 -1.576817 2.328359 H -0.165740 -0.983558 2.609139 H 1.517088 -0.876320 1.982326 H 0.340232 -2.083568 1.422397 Methylamine-30water-NPT-pos-1_09307 FINAL SINGLE POINT ENERGY -95.741044220219 Magnitude (Debye) : 1.42794 N 1.203958 -2.554963 3.337559 H 1.071752 -2.112437 4.270419 H 0.672857 -3.398957 3.298163 C 0.742017 -1.586440 2.327845 H -0.134456 -1.018544 2.628183 H 1.504481 -0.894701 1.981359 H 0.314245 -2.082906 1.438490 Methylamine-30water-NPT-pos-1_09308 FINAL SINGLE POINT ENERGY -95.739311747371 Magnitude (Debye) : 1.47413 N 1.205107 -2.556964 3.330617 H 1.065850 -2.121902 4.275316 H 0.676671 -3.385162 3.298637 C 0.742297 -1.596446 2.326664 H -0.102707 -1.050680 2.653900 H 1.494486 -0.914111 1.983002 H 0.294764 -2.086205 1.456090 Methylamine-30water-NPT-pos-1_09309 FINAL SINGLE POINT ENERGY -95.738469831861 Magnitude (Debye) : 1.49829 N 1.206072 -2.557316 3.324364 H 1.062764 -2.136721 4.269304 H 0.674167 -3.382283 3.297556 C 0.742092 -1.607163 2.324890 H -0.078446 -1.073741 2.688453 H 1.490376 -0.931639 1.985121 H 0.281069 -2.094895 1.472399 Methylamine-30water-NPT-pos-1_09310 FINAL SINGLE POINT ENERGY -95.739658766050 Magnitude (Debye) : 1.49561 N 1.207012 -2.556296 3.318869 H 1.062522 -2.155367 4.253631 H 0.665436 -3.391288 3.294566 C 0.741556 -1.618665 2.322654 H -0.066084 -1.084092 2.732338 H 1.494011 -0.945340 1.986064 H 0.271895 -2.109826 1.484989 Methylamine-30water-NPT-pos-1_09311 FINAL SINGLE POINT ENERGY -95.740315440807 Magnitude (Debye) : 1.46933 N 1.207881 -2.554719 3.313937 H 1.064460 -2.174829 4.233368 H 0.654352 -3.407267 3.289568 C 0.740514 -1.630576 2.320201 H -0.063590 -1.082645 2.782512 H 1.504810 -0.955143 1.985192 H 0.265899 -2.130863 1.492553 Methylamine-30water-NPT-pos-1_09312 FINAL SINGLE POINT ENERGY -95.738279377277 Magnitude (Debye) : 1.42978 N 1.208572 -2.553609 3.309180 H 1.067395 -2.191244 4.216367 H 0.646103 -3.423187 3.282650 C 0.738605 -1.642204 2.317838 H -0.064578 -1.073699 2.832704 H 1.519865 -0.962808 1.982831 H 0.262119 -2.156755 1.495268 Methylamine-30water-NPT-pos-1_09313 FINAL SINGLE POINT ENERGY -95.734986416425 Magnitude (Debye) : 1.39043 N 1.209038 -2.553823 3.304223 H 1.070137 -2.201288 4.210047 H 0.644744 -3.433516 3.274056 C 0.735537 -1.652836 2.315796 H -0.062623 -1.062174 2.875784 H 1.535139 -0.970986 1.979752 H 0.260175 -2.185330 1.494607 Methylamine-30water-NPT-pos-1_09314 FINAL SINGLE POINT ENERGY -95.732852876027 Magnitude (Debye) : 1.36194 N 1.209298 -2.555803 3.299029 H 1.072212 -2.203965 4.216655 H 0.652122 -3.435783 3.264181 C 0.731193 -1.661938 2.314155 H -0.053661 -1.051870 2.905859 H 1.546859 -0.982092 1.976594 H 0.260107 -2.213964 1.492713 Methylamine-30water-NPT-pos-1_09315 FINAL SINGLE POINT ENERGY -95.732299779920 Magnitude (Debye) : 1.34790 N 1.209433 -2.559504 3.294017 H 1.074099 -2.201136 4.231469 H 0.667644 -3.430938 3.253519 C 0.725615 -1.669218 2.312869 H -0.036352 -1.044999 2.919245 H 1.552448 -0.997574 1.973541 H 0.262012 -2.240126 1.491672 Methylamine-30water-NPT-pos-1_09316 FINAL SINGLE POINT ENERGY -95.732535575165 Magnitude (Debye) : 1.34530 N 1.209608 -2.564491 3.289824 H 1.076668 -2.196151 4.246231 H 0.688403 -3.423290 3.242574 C 0.718972 -1.674630 2.311810 H -0.011813 -1.042166 2.914798 H 1.550976 -1.017624 1.970202 H 0.265712 -2.261825 1.492945 Methylamine-30water-NPT-pos-1_09317 FINAL SINGLE POINT ENERGY -95.733001005197 Magnitude (Debye) : 1.34804 N 1.210079 -2.570106 3.286995 H 1.080526 -2.192180 4.253704 H 0.709842 -3.419707 3.231749 C 0.711553 -1.678380 2.310790 H 0.016552 -1.042249 2.894095 H 1.543292 -1.041205 1.965632 H 0.270570 -2.277909 1.497063 Methylamine-30water-NPT-pos-1_09318 FINAL SINGLE POINT ENERGY -95.733619997128 Magnitude (Debye) : 1.34959 N 1.211094 -2.575719 3.285826 H 1.085739 -2.191337 4.250047 H 0.727521 -3.426938 3.221358 C 0.703778 -1.680940 2.309571 H 0.043107 -1.042109 2.861533 H 1.531892 -1.066278 1.958434 H 0.275459 -2.288211 1.503540 Methylamine-30water-NPT-pos-1_09319 FINAL SINGLE POINT ENERGY -95.734462192353 Magnitude (Debye) : 1.34440 N 1.212722 -2.581048 3.286297 H 1.091811 -2.194363 4.235496 H 0.739629 -3.447325 3.211846 C 0.696187 -1.683016 2.307876 H 0.060562 -1.036642 2.823802 H 1.520384 -1.090293 1.947010 H 0.278859 -2.293551 1.510966 Methylamine-30water-NPT-pos-1_09320 FINAL SINGLE POINT ENERGY -95.735711491548 Magnitude (Debye) : 1.32965 N 1.214799 -2.586314 3.288054 H 1.097747 -2.200482 4.214403 H 0.747922 -3.476707 3.204018 C 0.689326 -1.685345 2.305499 H 0.062254 -1.020551 2.787713 H 1.512353 -1.110953 1.930044 H 0.279048 -2.295536 1.517310 Methylamine-30water-NPT-pos-1_09321 FINAL SINGLE POINT ENERGY -95.737354936743 Magnitude (Debye) : 1.30644 N 1.217049 -2.592045 3.290443 H 1.102222 -2.207455 4.194579 H 0.755945 -3.507181 3.198919 C 0.683507 -1.688306 2.302485 H 0.046119 -0.992324 2.756752 H 1.509862 -1.127064 1.907139 H 0.274398 -2.296119 1.520481 Methylamine-30water-NPT-pos-1_09322 FINAL SINGLE POINT ENERGY -95.738760060365 Magnitude (Debye) : 1.27958 N 1.219237 -2.598724 3.292719 H 1.103911 -2.212424 4.184755 H 0.766691 -3.531442 3.197433 C 0.678685 -1.691699 2.299115 H 0.016598 -0.956709 2.729864 H 1.512458 -1.138987 1.879266 H 0.263796 -2.296932 1.519125 Methylamine-30water-NPT-pos-1_09323 FINAL SINGLE POINT ENERGY -95.739583581601 Magnitude (Debye) : 1.25619 N 1.221214 -2.606494 3.294397 H 1.102062 -2.213851 4.189722 H 0.781450 -3.545292 3.199979 C 0.674606 -1.694991 2.295629 H -0.018182 -0.922129 2.704023 H 1.517486 -1.148353 1.848620 H 0.247083 -2.298677 1.513335 Methylamine-30water-NPT-pos-1_09324 FINAL SINGLE POINT ENERGY -95.739493752103 Magnitude (Debye) : 1.24279 N 1.222902 -2.615020 3.295524 H 1.096920 -2.213071 4.206836 H 0.799609 -3.548408 3.206392 C 0.671003 -1.697717 2.292029 H -0.050377 -0.896462 2.677002 H 1.521387 -1.157265 1.817964 H 0.225225 -2.300950 1.504813 Methylamine-30water-NPT-pos-1_09325 FINAL SINGLE POINT ENERGY -95.738362354872 Magnitude (Debye) : 1.24315 N 1.224292 -2.623560 3.296527 H 1.089528 -2.213448 4.228140 H 0.818847 -3.544316 3.215938 C 0.667654 -1.699671 2.288106 H -0.074364 -0.884904 2.648205 H 1.521058 -1.167530 1.789872 H 0.200069 -2.302670 1.496275 Methylamine-30water-NPT-pos-1_09326 FINAL SINGLE POINT ENERGY -95.737212561744 Magnitude (Debye) : 1.25815 N 1.225460 -2.631192 3.297877 H 1.081126 -2.218226 4.245348 H 0.835636 -3.539630 3.227445 C 0.664387 -1.700913 2.283579 H -0.087084 -0.889592 2.618457 H 1.514688 -1.180202 1.766189 H 0.173823 -2.302769 1.490499 Methylamine-30water-NPT-pos-1_09327 FINAL SINGLE POINT ENERGY -95.737488166378 Magnitude (Debye) : 1.28655 N 1.226525 -2.637096 3.299857 H 1.072669 -2.229157 4.253043 H 0.846427 -3.541574 3.239634 C 0.661087 -1.701736 2.278225 H -0.088012 -0.909687 2.589666 H 1.502120 -1.195406 1.747723 H 0.148544 -2.300764 1.489492 Methylamine-30water-NPT-pos-1_09328 FINAL SINGLE POINT ENERGY -95.738935381372 Magnitude (Debye) : 1.32495 N 1.227550 -2.640900 3.302487 H 1.064588 -2.246123 4.249690 H 0.849445 -3.553734 3.251497 C 0.657741 -1.702651 2.271940 H -0.079314 -0.941298 2.564653 H 1.484904 -1.212338 1.734117 H 0.125765 -2.297057 1.494033 Methylamine-30water-NPT-pos-1_09329 FINAL SINGLE POINT ENERGY -95.739037655924 Magnitude (Debye) : 1.36826 N 1.228477 -2.642868 3.305513 H 1.056662 -2.267183 4.237765 H 0.845729 -3.573334 3.262406 C 0.654495 -1.704387 2.264757 H -0.066106 -0.977389 2.547067 H 1.466099 -1.229396 1.723882 H 0.106283 -2.292969 1.503538 Methylamine-30water-NPT-pos-1_09330 FINAL SINGLE POINT ENERGY -95.736715599086 Magnitude (Debye) : 1.41061 N 1.229187 -2.643729 3.308438 H 1.047960 -2.288860 4.223383 H 0.838233 -3.593273 3.271898 C 0.651663 -1.707806 2.256832 H -0.055915 -1.008612 2.541030 H 1.449657 -1.244518 1.714723 H 0.090074 -2.290549 1.516219 Methylamine-30water-NPT-pos-1_09331 FINAL SINGLE POINT ENERGY -95.735029849077 Magnitude (Debye) : 1.44622 N 1.229595 -2.644297 3.310643 H 1.037054 -2.306987 4.214573 H 0.830081 -3.606414 3.279466 C 0.649568 -1.713608 2.248437 H -0.055585 -1.026640 2.549883 H 1.439197 -1.255777 1.704324 H 0.076366 -2.292146 1.529549 Methylamine-30water-NPT-pos-1_09332 FINAL SINGLE POINT ENERGY -95.736594876665 Magnitude (Debye) : 1.47045 N 1.229658 -2.645126 3.311661 H 1.022773 -2.318375 4.217202 H 0.823424 -3.608365 3.284546 C 0.648224 -1.721906 2.239981 H -0.066215 -1.029202 2.574011 H 1.436460 -1.262132 1.691428 H 0.063969 -2.299728 1.541006 Methylamine-30water-NPT-pos-1_09333 FINAL SINGLE POINT ENERGY -95.739186928787 Magnitude (Debye) : 1.48227 N 1.229328 -2.646332 3.311467 H 1.005256 -2.322356 4.230683 H 0.819011 -3.598411 3.286611 C 0.647257 -1.732135 2.231961 H -0.081858 -1.021304 2.609786 H 1.440367 -1.263957 1.676530 H 0.051852 -2.314184 1.548905 Methylamine-30water-NPT-pos-1_09334 FINAL SINGLE POINT ENERGY -95.739499100648 Magnitude (Debye) : 1.48571 N 1.228552 -2.647597 3.310455 H 0.986157 -2.320575 4.248232 H 0.816091 -3.579567 3.285258 C 0.646200 -1.743447 2.224805 H -0.094012 -1.010993 2.651104 H 1.447511 -1.262938 1.661603 H 0.039750 -2.334900 1.552935 Methylamine-30water-NPT-pos-1_09335 FINAL SINGLE POINT ENERGY -95.737357446000 Magnitude (Debye) : 1.48736 N 1.227333 -2.648336 3.309129 H 0.967762 -2.315432 4.261374 H 0.812553 -3.558065 3.280267 C 0.644722 -1.755104 2.218764 H -0.096037 -1.005159 2.691680 H 1.453656 -1.261401 1.649093 H 0.028365 -2.359885 1.554106 Methylamine-30water-NPT-pos-1_09336 FINAL SINGLE POINT ENERGY -95.735250983983 Magnitude (Debye) : 1.49299 N 1.225773 -2.647928 3.307859 H 0.952011 -2.308868 4.263819 H 0.805622 -3.541560 3.271645 C 0.642653 -1.766625 2.213929 H -0.084526 -1.008082 2.726372 H 1.455198 -1.261543 1.640949 H 0.019043 -2.386376 1.554183 Methylamine-30water-NPT-pos-1_09337 FINAL SINGLE POINT ENERGY -95.735486378038 Magnitude (Debye) : 1.50585 N 1.224005 -2.646028 3.306786 H 0.939957 -2.301916 4.253010 H 0.793429 -3.535522 3.259719 C 0.639945 -1.777767 2.210304 H -0.059081 -1.021425 2.751654 H 1.450033 -1.264896 1.638080 H 0.013145 -2.411594 1.554962 Methylamine-30water-NPT-pos-1_09338 FINAL SINGLE POINT ENERGY -95.737476287421 Magnitude (Debye) : 1.52616 N 1.222100 -2.642832 3.305810 H 0.931537 -2.294589 4.230389 H 0.776666 -3.539827 3.245313 C 0.636654 -1.788496 2.207853 H -0.021939 -1.044397 2.765877 H 1.437895 -1.272075 1.640152 H 0.011500 -2.433358 1.557718 Methylamine-30water-NPT-pos-1_09339 FINAL SINGLE POINT ENERGY -95.738225592756 Magnitude (Debye) : 1.55110 N 1.220067 -2.639044 3.304597 H 0.925491 -2.285818 4.201210 H 0.758544 -3.549167 3.229828 C 0.632954 -1.798977 2.206489 H 0.022149 -1.073628 2.769621 H 1.420402 -1.282698 1.645585 H 0.014077 -2.450453 1.562908 Methylamine-30water-NPT-pos-1_09340 FINAL SINGLE POINT ENERGY -95.735707907136 Magnitude (Debye) : 1.57533 N 1.217949 -2.635575 3.302652 H 0.919566 -2.273620 4.173481 H 0.743048 -3.556762 3.215047 C 0.629155 -1.809584 2.206036 H 0.066000 -1.102909 2.766134 H 1.400815 -1.295479 1.651720 H 0.019868 -2.462793 1.570072 Methylamine-30water-NPT-pos-1_09341 FINAL SINGLE POINT ENERGY -95.731701290507 Magnitude (Debye) : 1.59248 N 1.215857 -2.633217 3.299537 H 0.911440 -2.256064 4.154942 H 0.733249 -3.557631 3.202757 C 0.625689 -1.820837 2.206198 H 0.100875 -1.123696 2.761074 H 1.383339 -1.308583 1.655300 H 0.026967 -2.471394 1.577897 Methylamine-30water-NPT-pos-1_09342 FINAL SINGLE POINT ENERGY -95.730093053624 Magnitude (Debye) : 1.59767 N 1.213889 -2.632369 3.295190 H 0.900287 -2.233088 4.148581 H 0.730500 -3.549998 3.194438 C 0.622964 -1.833129 2.206677 H 0.119313 -1.128151 2.760025 H 1.371777 -1.320317 1.653424 H 0.032843 -2.478113 1.584483 Methylamine-30water-NPT-pos-1_09343 FINAL SINGLE POINT ENERGY -95.731308389669 Magnitude (Debye) : 1.58976 N 1.212067 -2.632909 3.290037 H 0.887597 -2.207529 4.150829 H 0.734197 -3.535604 3.191047 C 0.621139 -1.846275 2.207401 H 0.119071 -1.114373 2.764112 H 1.367933 -1.329989 1.644711 H 0.034882 -2.485025 1.587881 Methylamine-30water-NPT-pos-1_09344 FINAL SINGLE POINT ENERGY -95.732101815619 Magnitude (Debye) : 1.57173 N 1.210395 -2.634267 3.284755 H 0.876206 -2.183961 4.154683 H 0.741882 -3.519503 3.192914 C 0.620061 -1.859415 2.208525 H 0.103905 -1.088180 2.768728 H 1.370802 -1.338364 1.629933 H 0.031221 -2.493545 1.586870 Methylamine-30water-NPT-pos-1_09345 FINAL SINGLE POINT ENERGY -95.731185286982 Magnitude (Debye) : 1.54952 N 1.208931 -2.635668 3.279959 H 0.868752 -2.166627 4.153948 H 0.749866 -3.508898 3.199827 C 0.619418 -1.871468 2.210121 H 0.080283 -1.058916 2.767283 H 1.377251 -1.347313 1.611573 H 0.021548 -2.503687 1.581660 Methylamine-30water-NPT-pos-1_09346 FINAL SINGLE POINT ENERGY -95.730450472613 Magnitude (Debye) : 1.52983 N 1.207761 -2.636459 3.276043 H 0.866782 -2.158115 4.145419 H 0.754846 -3.510123 3.211355 C 0.618865 -1.881607 2.211974 H 0.054245 -1.034866 2.754908 H 1.383543 -1.358934 1.592708 H 0.007277 -2.514034 1.573973 Methylamine-30water-NPT-pos-1_09347 FINAL SINGLE POINT ENERGY -95.731514989421 Magnitude (Debye) : 1.51762 N 1.206889 -2.636469 3.273133 H 0.870457 -2.158842 4.129433 H 0.756005 -3.524594 3.227171 C 0.618056 -1.889414 2.213644 H 0.030265 -1.021517 2.729550 H 1.386635 -1.374785 1.576014 H -0.009061 -2.522483 1.566390 Methylamine-30water-NPT-pos-1_09348 FINAL SINGLE POINT ENERGY -95.733737927684 Magnitude (Debye) : 1.51481 N 1.206222 -2.636113 3.271098 H 0.878491 -2.166936 4.109830 H 0.755552 -3.547554 3.246922 C 0.616674 -1.894832 2.214629 H 0.011154 -1.021463 2.691683 H 1.384852 -1.395495 1.563173 H -0.024753 -2.527225 1.561419 Methylamine-30water-NPT-pos-1_09349 FINAL SINGLE POINT ENERGY -95.735882344549 Magnitude (Debye) : 1.52065 N 1.205675 -2.636161 3.269622 H 0.888347 -2.178522 4.093387 H 0.756992 -3.571195 3.269818 C 0.614479 -1.898089 2.214475 H -0.001920 -1.034557 2.643805 H 1.378099 -1.420684 1.554620 H -0.037657 -2.527433 1.560776 Methylamine-30water-NPT-pos-1_09350 FINAL SINGLE POINT ENERGY -95.737636903884 Magnitude (Debye) : 1.53267 N 1.205256 -2.637354 3.268349 H 0.897079 -2.188938 4.087712 H 0.763131 -3.588621 3.294508 C 0.611354 -1.899657 2.212848 H -0.009603 -1.057795 2.590061 H 1.367837 -1.449036 1.549475 H -0.046614 -2.523597 1.565012 Methylamine-30water-NPT-pos-1_09351 FINAL SINGLE POINT ENERGY -95.738794506952 Magnitude (Debye) : 1.54653 N 1.205004 -2.640077 3.267146 H 0.902901 -2.195118 4.097085 H 0.775145 -3.595971 3.319310 C 0.607373 -1.900237 2.209570 H -0.014649 -1.085115 2.535841 H 1.356838 -1.478527 1.545676 H -0.051614 -2.517577 1.573391 Methylamine-30water-NPT-pos-1_09352 FINAL SINGLE POINT ENERGY -95.738625227909 Magnitude (Debye) : 1.55634 N 1.204902 -2.644173 3.266296 H 0.906337 -2.197389 4.119127 H 0.792444 -3.593025 3.342550 C 0.602826 -1.900681 2.204633 H -0.021722 -1.107942 2.486991 H 1.348558 -1.506838 1.540475 H -0.053776 -2.512405 1.584000 Methylamine-30water-NPT-pos-1_09353 FINAL SINGLE POINT ENERGY -95.737574118486 Magnitude (Debye) : 1.55679 N 1.204896 -2.649001 3.266345 H 0.909503 -2.198568 4.146292 H 0.812853 -3.583191 3.362889 C 0.598137 -1.901757 2.198203 H -0.035567 -1.117902 2.448292 H 1.345978 -1.531969 1.531422 H -0.055047 -2.511722 1.594190 Methylamine-30water-NPT-pos-1_09354 FINAL SINGLE POINT ENERGY -95.737002798210 Magnitude (Debye) : 1.54530 N 1.204982 -2.653647 3.267765 H 0.914527 -2.201645 4.170295 H 0.833030 -3.572913 3.379557 C 0.593609 -1.903788 2.190575 H -0.057485 -1.111450 2.421808 H 1.350243 -1.552811 1.517537 H -0.057511 -2.518749 1.601429 Methylamine-30water-NPT-pos-1_09355 FINAL SINGLE POINT ENERGY -95.737185312788 Magnitude (Debye) : 1.52267 N 1.205212 -2.657206 3.270759 H 0.922596 -2.208335 4.185220 H 0.849419 -3.569661 3.392327 C 0.589244 -1.906555 2.182061 H -0.083536 -1.092116 2.406633 H 1.359981 -1.569344 1.499901 H -0.062374 -2.535035 1.604344 Methylamine-30water-NPT-pos-1_09356 FINAL SINGLE POINT ENERGY -95.737691231168 Magnitude (Debye) : 1.49284 N 1.205615 -2.659109 3.275242 H 0.933744 -2.218716 4.188637 H 0.859812 -3.578043 3.401059 C 0.584826 -1.909615 2.172872 H -0.106934 -1.067654 2.400199 H 1.371877 -1.582361 1.481137 H -0.069237 -2.559680 1.603308 Methylamine-30water-NPT-pos-1_09357 FINAL SINGLE POINT ENERGY -95.737781763325 Magnitude (Debye) : 1.46139 N 1.206119 -2.659383 3.280891 H 0.946888 -2.231292 4.181861 H 0.864467 -3.596521 3.405190 C 0.580113 -1.912660 2.163109 H -0.121568 -1.045866 2.399650 H 1.382026 -1.592954 1.464262 H -0.076258 -2.589608 1.600125 Methylamine-30water-NPT-pos-1_09358 FINAL SINGLE POINT ENERGY -95.736949571052 Magnitude (Debye) : 1.43375 N 1.206594 -2.658580 3.287151 H 0.959929 -2.243131 4.169915 H 0.865563 -3.618390 3.403869 C 0.574951 -1.915634 2.152862 H -0.123696 -1.032438 2.402511 H 1.387190 -1.602088 1.451665 H -0.081071 -2.620689 1.597095 Methylamine-30water-NPT-pos-1_09359 FINAL SINGLE POINT ENERGY -95.736060758626 Magnitude (Debye) : 1.41438 N 1.206939 -2.657453 3.293285 H 0.970100 -2.250377 4.160567 H 0.865677 -3.635807 3.396587 C 0.569316 -1.918675 2.142291 H -0.112153 -1.030423 2.406924 H 1.385535 -1.610371 1.444543 H -0.081773 -2.648972 1.596148 Methylamine-30water-NPT-pos-1_09360 FINAL SINGLE POINT ENERGY -95.736756289616 Magnitude (Debye) : 1.40611 N 1.207121 -2.656619 3.298577 H 0.974844 -2.249718 4.161120 H 0.866692 -3.643062 3.383612 C 0.563315 -1.922052 2.131657 H -0.088161 -1.040190 2.411768 H 1.376962 -1.617973 1.442706 H -0.077521 -2.671559 1.598353 Methylamine-30water-NPT-pos-1_09361 FINAL SINGLE POINT ENERGY -95.738704215619 Magnitude (Debye) : 1.40918 N 1.207116 -2.656285 3.302677 H 0.973063 -2.240580 4.173545 H 0.869370 -3.637981 3.366001 C 0.557188 -1.926126 2.121303 H -0.055207 -1.059280 2.416825 H 1.363134 -1.624627 1.444596 H -0.068772 -2.687079 1.603758 Methylamine-30water-NPT-pos-1_09362 FINAL SINGLE POINT ENERGY -95.739078254203 Magnitude (Debye) : 1.42105 N 1.206889 -2.656149 3.305722 H 0.965528 -2.225885 4.192755 H 0.873249 -3.622322 3.345385 C 0.551311 -1.931328 2.111606 H -0.018870 -1.082277 2.422968 H 1.347204 -1.629716 1.447534 H -0.057291 -2.695892 1.611399 Methylamine-30water-NPT-pos-1_09363 FINAL SINGLE POINT ENERGY -95.736509636482 Magnitude (Debye) : 1.43728 N 1.206451 -2.655526 3.308084 H 0.954006 -2.210308 4.210284 H 0.876714 -3.601616 3.323638 C 0.546174 -1.938088 2.102910 H 0.014000 -1.101522 2.432101 H 1.333052 -1.632482 1.448349 H -0.045979 -2.700057 1.619431 Methylamine-30water-NPT-pos-1_09364 FINAL SINGLE POINT ENERGY -95.733443770303 Magnitude (Debye) : 1.45308 N 1.205900 -2.653611 3.310073 H 0.940198 -2.198032 4.218890 H 0.877439 -3.583842 3.302506 C 0.542287 -1.946627 2.095511 H 0.037456 -1.109945 2.446204 H 1.323942 -1.632402 1.444436 H -0.038418 -2.702877 1.625486 Methylamine-30water-NPT-pos-1_09365 FINAL SINGLE POINT ENERGY -95.732861746533 Magnitude (Debye) : 1.46561 N 1.205360 -2.649818 3.311805 H 0.925178 -2.191570 4.214775 H 0.873552 -3.575903 3.283344 C 0.539999 -1.956667 2.089681 H 0.049168 -1.105428 2.465431 H 1.321076 -1.629617 1.434877 H -0.037946 -2.707728 1.627370 Methylamine-30water-NPT-pos-1_09366 FINAL SINGLE POINT ENERGY -95.734183766341 Magnitude (Debye) : 1.47581 N 1.204875 -2.644121 3.313158 H 0.909162 -2.191419 4.198066 H 0.865121 -3.579236 3.267200 C 0.539394 -1.967440 2.085642 H 0.051007 -1.092380 2.487066 H 1.323039 -1.625150 1.420861 H -0.046372 -2.716340 1.624027 Methylamine-30water-NPT-pos-1_09367 FINAL SINGLE POINT ENERGY -95.734645874767 Magnitude (Debye) : 1.48754 N 1.204385 -2.637105 3.313767 H 0.891343 -2.196020 4.172727 H 0.854456 -3.588977 3.255078 C 0.540327 -1.978088 2.083468 H 0.046870 -1.078517 2.506729 H 1.326625 -1.620690 1.405051 H -0.063015 -2.727616 1.616200 Methylamine-30water-NPT-pos-1_09368 FINAL SINGLE POINT ENERGY -95.733359158410 Magnitude (Debye) : 1.50436 N 1.203820 -2.629681 3.313082 H 0.869850 -2.202046 4.145862 H 0.844804 -3.597676 3.247887 C 0.542503 -1.988007 2.083033 H 0.040428 -1.070825 2.520329 H 1.328318 -1.618085 1.390442 H -0.084925 -2.738137 1.606177 Methylamine-30water-NPT-pos-1_09369 FINAL SINGLE POINT ENERGY -95.732394217698 Magnitude (Debye) : 1.52774 N 1.203174 -2.622711 3.310576 H 0.842296 -2.205593 4.125380 H 0.838881 -3.599346 3.246148 C 0.545559 -1.996908 2.084070 H 0.034192 -1.073649 2.525151 H 1.325509 -1.618841 1.379405 H -0.108123 -2.743921 1.596817 Methylamine-30water-NPT-pos-1_09370 FINAL SINGLE POINT ENERGY -95.733830869909 Magnitude (Debye) : 1.55755 N 1.202440 -2.616695 3.306065 H 0.807448 -2.204435 4.115639 H 0.838141 -3.591387 3.249802 C 0.549116 -2.004725 2.086256 H 0.029391 -1.088380 2.520117 H 1.317110 -1.623802 1.373158 H -0.128915 -2.742050 1.590590 Methylamine-30water-NPT-pos-1_09371 FINAL SINGLE POINT ENERGY -95.736697847084 Magnitude (Debye) : 1.59292 N 1.201503 -2.611613 3.299915 H 0.766986 -2.199554 4.114458 H 0.842600 -3.575002 3.258218 C 0.552833 -2.011540 2.089270 H 0.026012 -1.113567 2.505746 H 1.303729 -1.633009 1.371542 H -0.144710 -2.731489 1.589017 Methylamine-30water-NPT-pos-1_09372 FINAL SINGLE POINT ENERGY -95.738282924115 Magnitude (Debye) : 1.63160 N 1.200164 -2.607017 3.292867 H 0.725215 -2.194044 4.115202 H 0.850944 -3.554943 3.270343 C 0.556442 -2.017554 2.092805 H 0.022771 -1.145014 2.484086 H 1.287553 -1.645690 1.373020 H -0.154403 -2.713286 1.592449 Methylamine-30water-NPT-pos-1_09373 FINAL SINGLE POINT ENERGY -95.737422091748 Magnitude (Debye) : 1.66958 N 1.198265 -2.602272 3.285705 H 0.687070 -2.190886 4.111248 H 0.860982 -3.538378 3.284954 C 0.559799 -2.023067 2.096582 H 0.017166 -1.176105 2.458490 H 1.271941 -1.660421 1.374945 H -0.158502 -2.690466 1.600024 Methylamine-30water-NPT-pos-1_09374 FINAL SINGLE POINT ENERGY -95.735668948389 Magnitude (Debye) : 1.70174 N 1.195743 -2.596855 3.279048 H 0.656422 -2.191690 4.098644 H 0.870677 -3.532052 3.300905 C 0.562903 -2.028381 2.100356 H 0.006128 -1.199138 2.432881 H 1.260552 -1.675494 1.374298 H -0.159046 -2.667630 1.609785 Methylamine-30water-NPT-pos-1_09375 FINAL SINGLE POINT ENERGY -95.735133646293 Magnitude (Debye) : 1.72293 N 1.192594 -2.590654 3.273298 H 0.635286 -2.196484 4.076773 H 0.879450 -3.538357 3.317117 C 0.565828 -2.033591 2.103918 H -0.012253 -1.208290 2.410331 H 1.256072 -1.689502 1.368878 H -0.159085 -2.650083 1.619118 Methylamine-30water-NPT-pos-1_09376 FINAL SINGLE POINT ENERGY -95.735574119080 Magnitude (Debye) : 1.72920 N 1.188853 -2.584073 3.268653 H 0.623506 -2.203848 4.048271 H 0.888518 -3.553662 3.332305 C 0.568547 -2.038402 2.107041 H -0.036698 -1.202698 2.391851 H 1.259081 -1.701861 1.358440 H -0.161488 -2.642363 1.625641 Methylamine-30water-NPT-pos-1_09377 FINAL SINGLE POINT ENERGY -95.735127416575 Magnitude (Debye) : 1.71921 N 1.184676 -2.577845 3.265115 H 0.618659 -2.211111 4.018726 H 0.899809 -3.570813 3.344907 C 0.570825 -2.042255 2.109387 H -0.062654 -1.186605 2.376608 H 1.267889 -1.712926 1.344899 H -0.167372 -2.646656 1.628289 Methylamine-30water-NPT-pos-1_09378 FINAL SINGLE POINT ENERGY -95.733405751566 Magnitude (Debye) : 1.69492 N 1.180377 -2.572728 3.262522 H 0.616463 -2.214833 3.995693 H 0.914689 -3.582966 3.353394 C 0.572256 -2.044640 2.110467 H -0.084412 -1.166539 2.363141 H 1.279432 -1.723620 1.331424 H -0.175301 -2.662093 1.627814 Methylamine-30water-NPT-pos-1_09379 FINAL SINGLE POINT ENERGY -95.732305071874 Magnitude (Debye) : 1.66032 N 1.176324 -2.569240 3.260667 H 0.612564 -2.212039 3.986039 H 0.933433 -3.585889 3.356669 C 0.572405 -2.045311 2.109748 H -0.097264 -1.148505 2.350231 H 1.290520 -1.734908 1.321129 H -0.182033 -2.685433 1.626228 Methylamine-30water-NPT-pos-1_09380 FINAL SINGLE POINT ENERGY -95.733412684378 Magnitude (Debye) : 1.61956 N 1.172715 -2.567458 3.259524 H 0.605457 -2.202057 3.992077 H 0.955248 -3.578762 3.354322 C 0.570943 -2.044297 2.106820 H -0.098479 -1.136649 2.337137 H 1.298760 -1.747396 1.316094 H -0.184099 -2.712447 1.625722 Methylamine-30water-NPT-pos-1_09381 FINAL SINGLE POINT ENERGY -95.735896071636 Magnitude (Debye) : 1.57658 N 1.169464 -2.566938 3.259331 H 0.597712 -2.187280 4.010014 H 0.978487 -3.564373 3.346724 C 0.567725 -2.041844 2.101514 H -0.087490 -1.132859 2.323563 H 1.303034 -1.761170 1.316902 H -0.179066 -2.739120 1.627835 Methylamine-30water-NPT-pos-1_09382 FINAL SINGLE POINT ENERGY -95.738000724400 Magnitude (Debye) : 1.53585 N 1.166337 -2.566833 3.260416 H 0.593852 -2.171874 4.032661 H 1.000991 -3.548827 3.334955 C 0.562825 -2.038364 2.093938 H -0.065864 -1.136596 2.309641 H 1.303669 -1.775801 1.322550 H -0.166117 -2.762366 1.633105 Methylamine-30water-NPT-pos-1_09383 FINAL SINGLE POINT ENERGY -95.739054566760 Magnitude (Debye) : 1.50129 N 1.163130 -2.566172 3.262985 H 0.597526 -2.159869 4.053178 H 1.020654 -3.539813 3.320460 C 0.556540 -2.034422 2.084448 H -0.037270 -1.144700 2.295990 H 1.302362 -1.790480 1.330661 H -0.146161 -2.780422 1.641050 Methylamine-30water-NPT-pos-1_09384 FINAL SINGLE POINT ENERGY -95.739401363731 Magnitude (Debye) : 1.47342 N 1.159727 -2.564248 3.267045 H 0.610156 -2.154018 4.067164 H 1.036152 -3.542591 3.304534 C 0.549390 -2.030687 2.073555 H -0.007182 -1.151447 2.283737 H 1.301777 -1.804242 1.338057 H -0.121713 -2.793072 1.650289 Methylamine-30water-NPT-pos-1_09385 FINAL SINGLE POINT ENERGY -95.739352873388 Magnitude (Debye) : 1.44920 N 1.156112 -2.560957 3.272388 H 0.630743 -2.155324 4.073404 H 1.047294 -3.556028 3.288075 C 0.542050 -2.027794 2.061840 H 0.018329 -1.149854 2.274234 H 1.304660 -1.816254 1.341729 H -0.096585 -2.801679 1.658768 Methylamine-30water-NPT-pos-1_09386 FINAL SINGLE POINT ENERGY -95.738853635541 Magnitude (Debye) : 1.42505 N 1.152394 -2.556795 3.278576 H 0.656084 -2.162835 4.074134 H 1.054618 -3.573148 3.271838 C 0.535207 -2.026073 2.049875 H 0.034958 -1.135085 2.268262 H 1.312616 -1.826071 1.339984 H -0.075252 -2.808815 1.664136 Methylamine-30water-NPT-pos-1_09387 FINAL SINGLE POINT ENERGY -95.737567559313 Magnitude (Debye) : 1.39940 N 1.148825 -2.552538 3.284918 H 0.681281 -2.173711 4.074888 H 1.058755 -3.585606 3.256718 C 0.529375 -2.025312 2.038185 H 0.042190 -1.108093 2.265141 H 1.325219 -1.833737 1.333108 H -0.061771 -2.817177 1.664355 Methylamine-30water-NPT-pos-1_09388 FINAL SINGLE POINT ENERGY -95.735864569986 Magnitude (Debye) : 1.37323 N 1.145719 -2.548892 3.290584 H 0.701054 -2.184085 4.082860 H 1.060109 -3.587533 3.243701 C 0.524817 -2.024910 2.027190 H 0.042768 -1.075459 2.262780 H 1.340097 -1.839677 1.323080 H -0.058452 -2.827940 1.658441 Methylamine-30water-NPT-pos-1_09389 FINAL SINGLE POINT ENERGY -95.734861738500 Magnitude (Debye) : 1.34903 N 1.143274 -2.546212 3.294900 H 0.712164 -2.191132 4.102746 H 1.058809 -3.577148 3.233644 C 0.521576 -2.024282 2.017144 H 0.040408 -1.045594 2.258677 H 1.353940 -1.844490 1.312585 H -0.065062 -2.839608 1.646885 Methylamine-30water-NPT-pos-1_09390 FINAL SINGLE POINT ENERGY -95.734403189842 Magnitude (Debye) : 1.33042 N 1.141421 -2.544326 3.297682 H 0.715295 -2.194898 4.132575 H 1.054738 -3.557069 3.227066 C 0.519543 -2.023126 2.008143 H 0.038111 -1.025336 2.250849 H 1.363697 -1.848737 1.304009 H -0.079194 -2.848477 1.631402 Methylamine-30water-NPT-pos-1_09391 FINAL SINGLE POINT ENERGY -95.733622797071 Magnitude (Debye) : 1.32156 N 1.139897 -2.542603 3.299203 H 0.714005 -2.197661 4.164603 H 1.047582 -3.533910 3.224005 C 0.518522 -2.021409 2.000195 H 0.037622 -1.018545 2.238224 H 1.367438 -1.852811 1.298809 H -0.097476 -2.850321 1.614216 Methylamine-30water-NPT-pos-1_09392 FINAL SINGLE POINT ENERGY -95.733148707263 Magnitude (Debye) : 1.32593 N 1.138427 -2.540232 3.299888 H 0.712037 -2.201798 4.190096 H 1.036955 -3.516483 3.224040 C 0.518297 -2.019277 1.993295 H 0.039394 -1.025856 2.220712 H 1.364776 -1.856888 1.297237 H -0.116707 -2.842006 1.597400 Methylamine-30water-NPT-pos-1_09393 FINAL SINGLE POINT ENERGY -95.734204138404 Magnitude (Debye) : 1.34494 N 1.136822 -2.536615 3.300044 H 0.711632 -2.208470 4.202926 H 1.022707 -3.511627 3.226575 C 0.518678 -2.016998 1.987463 H 0.042608 -1.044669 2.199175 H 1.356965 -1.860930 1.298324 H -0.134557 -2.822349 1.582471 Methylamine-30water-NPT-pos-1_09394 FINAL SINGLE POINT ENERGY -95.736094177041 Magnitude (Debye) : 1.37700 N 1.134972 -2.531724 3.299760 H 0.713142 -2.217358 4.200806 H 1.005407 -3.519622 3.231223 C 0.519556 -2.014951 1.982758 H 0.045184 -1.069209 2.175358 H 1.346669 -1.864739 1.300073 H -0.149893 -2.792382 1.570203 Methylamine-30water-NPT-pos-1_09395 FINAL SINGLE POINT ENERGY -95.736847247514 Magnitude (Debye) : 1.41741 N 1.132823 -2.526120 3.298903 H 0.715141 -2.226770 4.185477 H 0.986519 -3.534062 3.237809 C 0.520944 -2.013576 1.979282 H 0.044082 -1.091262 2.151622 H 1.337328 -1.868055 1.299974 H -0.162899 -2.755245 1.560546 Methylamine-30water-NPT-pos-1_09396 FINAL SINGLE POINT ENERGY -95.736227722048 Magnitude (Debye) : 1.45916 N 1.130403 -2.520625 3.297144 H 0.714679 -2.233857 4.162463 H 0.967972 -3.546335 3.246040 C 0.522971 -2.013208 1.977160 H 0.036476 -1.102628 2.130312 H 1.332035 -1.870667 1.295868 H -0.174975 -2.715709 1.552681 Methylamine-30water-NPT-pos-1_09397 FINAL SINGLE POINT ENERGY -95.735898097359 Magnitude (Debye) : 1.49496 N 1.127823 -2.515980 3.294047 H 0.707913 -2.235128 4.139743 H 0.951530 -3.549839 3.255309 C 0.525771 -2.013804 1.976492 H 0.021805 -1.099135 2.112923 H 1.332276 -1.872526 1.286917 H -0.188215 -2.679116 1.545344 Methylamine-30water-NPT-pos-1_09398 FINAL SINGLE POINT ENERGY -95.736987360716 Magnitude (Debye) : 1.51991 N 1.125204 -2.512612 3.289281 H 0.691726 -2.227652 4.124169 H 0.938351 -3.541778 3.264775 C 0.529335 -2.014849 1.977259 H 0.003005 -1.082960 2.099806 H 1.337293 -1.873788 1.274104 H -0.204263 -2.649813 1.537519 Methylamine-30water-NPT-pos-1_09399 FINAL SINGLE POINT ENERGY -95.738536020642 Magnitude (Debye) : 1.53324 N 1.122527 -2.510481 3.282918 H 0.665958 -2.210598 4.116926 H 0.928773 -3.523496 3.273576 C 0.533441 -2.015618 1.979226 H -0.014650 -1.060622 2.090648 H 1.344558 -1.874785 1.259855 H -0.223004 -2.629802 1.529221 Methylamine-30water-NPT-pos-1_09400 FINAL SINGLE POINT ENERGY -95.738678266267 Magnitude (Debye) : 1.53711 N 1.119604 -2.509063 3.275473 H 0.634050 -2.185723 4.112837 H 0.922227 -3.500224 3.281042 C 0.537714 -2.015506 1.981947 H -0.025878 -1.039181 2.085048 H 1.350963 -1.875919 1.247067 H -0.242149 -2.618573 1.521730 Methylamine-30water-NPT-pos-1_09401 FINAL SINGLE POINT ENERGY -95.737453946407 Magnitude (Debye) : 1.53465 N 1.116191 -2.507517 3.267619 H 0.601191 -2.156296 4.104458 H 0.917373 -3.479958 3.286878 C 0.541733 -2.014168 1.984884 H -0.026907 -1.023894 2.082740 H 1.353951 -1.877549 1.238146 H -0.258151 -2.614079 1.517041 Methylamine-30water-NPT-pos-1_09402 FINAL SINGLE POINT ENERGY -95.737108135423 Magnitude (Debye) : 1.52936 N 1.112116 -2.505010 3.259909 H 0.572054 -2.125720 4.086150 H 0.912657 -3.470419 3.291191 C 0.545135 -2.011493 1.987536 H -0.015967 -1.017482 2.083585 H 1.352198 -1.879896 1.234391 H -0.267652 -2.613926 1.517015 Methylamine-30water-NPT-pos-1_09403 FINAL SINGLE POINT ENERGY -95.738992581474 Magnitude (Debye) : 1.52475 N 1.107286 -2.501121 3.252694 H 0.549606 -2.096720 4.055673 H 0.907253 -3.474481 3.294260 C 0.547694 -2.007573 1.989530 H 0.006681 -1.020020 2.087531 H 1.345873 -1.883019 1.235716 H -0.268547 -2.616144 1.522776 Methylamine-30water-NPT-pos-1_09404 FINAL SINGLE POINT ENERGY -95.741530526015 Magnitude (Debye) : 1.52319 N 1.101680 -2.496042 3.246150 H 0.534712 -2.070933 4.014317 H 0.901538 -3.488023 3.296215 C 0.549353 -2.002697 1.990663 H 0.038801 -1.028856 2.094607 H 1.336600 -1.886839 1.240641 H -0.260479 -2.619510 1.534447 Methylamine-30water-NPT-pos-1_09405 FINAL SINGLE POINT ENERGY -95.742075576839 Magnitude (Debye) : 1.52481 N 1.095402 -2.490412 3.240300 H 0.525985 -2.048581 3.966650 H 0.896555 -3.502800 3.296971 C 0.550255 -1.997340 1.990895 H 0.076367 -1.038606 2.104948 H 1.327155 -1.891195 1.246560 H -0.244947 -2.623655 1.551117 Methylamine-30water-NPT-pos-1_09406 FINAL SINGLE POINT ENERGY -95.739960142011 Magnitude (Debye) : 1.52707 N 1.088731 -2.484994 3.235026 H 0.519895 -2.028271 3.919880 H 0.893149 -3.510995 3.296431 C 0.550722 -1.992094 1.990296 H 0.114280 -1.041962 2.118759 H 1.320752 -1.895922 1.250401 H -0.225137 -2.629025 1.570954 Methylamine-30water-NPT-pos-1_09407 FINAL SINGLE POINT ENERGY -95.737336797737 Magnitude (Debye) : 1.52580 N 1.082074 -2.480420 3.230136 H 0.511806 -2.007495 3.882060 H 0.891522 -3.507945 3.294679 C 0.551175 -1.987432 1.988958 H 0.147995 -1.032408 2.136019 H 1.319942 -1.900905 1.249670 H -0.205387 -2.636610 1.591513 Methylamine-30water-NPT-pos-1_09408 FINAL SINGLE POINT ENERGY -95.736210838759 Magnitude (Debye) : 1.51752 N 1.075783 -2.476956 3.225536 H 0.498483 -1.984516 3.858803 H 0.891146 -3.493090 3.292058 C 0.551972 -1.983406 1.986927 H 0.175419 -1.008267 2.155856 H 1.325510 -1.906097 1.243496 H -0.190131 -2.647292 1.610282 Methylamine-30water-NPT-pos-1_09409 FINAL SINGLE POINT ENERGY -95.735409697427 Magnitude (Debye) : 1.50173 N 1.069979 -2.474306 3.221380 H 0.480605 -1.960553 3.850580 H 0.890805 -3.470162 3.289187 C 0.553305 -1.979582 1.984173 H 0.197254 -0.974325 2.176112 H 1.336095 -1.911493 1.232977 H -0.182472 -2.660875 1.625372 Methylamine-30water-NPT-pos-1_09410 FINAL SINGLE POINT ENERGY -95.733008609028 Magnitude (Debye) : 1.48119 N 1.064568 -2.471664 3.218011 H 0.462366 -1.939649 3.853487 H 0.888735 -3.446665 3.286908 C 0.555190 -1.975354 1.980595 H 0.215486 -0.938955 2.193751 H 1.348820 -1.917104 1.220604 H -0.183111 -2.675339 1.635985 Methylamine-30water-NPT-pos-1_09411 FINAL SINGLE POINT ENERGY -95.730009040649 Magnitude (Debye) : 1.46032 N 1.059417 -2.468066 3.215762 H 0.448698 -1.926300 3.862328 H 0.883076 -3.431482 3.286078 C 0.557520 -1.970281 1.976061 H 0.231861 -0.910050 2.205784 H 1.360443 -1.922935 1.209207 H -0.190413 -2.687054 1.642321 Methylamine-30water-NPT-pos-1_09412 FINAL SINGLE POINT ENERGY -95.729105478033 Magnitude (Debye) : 1.44372 N 1.054456 -2.462898 3.214840 H 0.443002 -1.923399 3.872959 H 0.872736 -3.429984 3.287162 C 0.560124 -1.964208 1.970480 H 0.247307 -0.892810 2.209988 H 1.368363 -1.928974 1.201057 H -0.201504 -2.691898 1.645093 Methylamine-30water-NPT-pos-1_09413 FINAL SINGLE POINT ENERGY -95.730976136557 Magnitude (Debye) : 1.43519 N 1.049668 -2.456265 3.215313 H 0.446308 -1.931436 3.883211 H 0.858142 -3.440034 3.289887 C 0.562828 -1.957219 1.963862 H 0.261931 -0.889176 2.205214 H 1.371228 -1.935208 1.197331 H -0.213517 -2.686517 1.645048 Methylamine-30water-NPT-pos-1_09414 FINAL SINGLE POINT ENERGY -95.734044160036 Magnitude (Debye) : 1.43705 N 1.045101 -2.448882 3.217109 H 0.457231 -1.948468 3.893121 H 0.841045 -3.453681 3.293357 C 0.565494 -1.949586 1.956359 H 0.275143 -0.897802 2.191479 H 1.369202 -1.941658 1.197887 H -0.224429 -2.669143 1.642701 Methylamine-30water-NPT-pos-1_09415 FINAL SINGLE POINT ENERGY -95.736519220302 Magnitude (Debye) : 1.44953 N 1.040889 -2.441683 3.219994 H 0.472313 -1.970487 3.904862 H 0.823616 -3.462330 3.296512 C 0.568043 -1.941731 1.948252 H 0.285755 -0.914047 2.169936 H 1.363972 -1.948430 1.201273 H -0.233462 -2.639929 1.638232 Methylamine-30water-NPT-pos-1_09416 FINAL SINGLE POINT ENERGY -95.737854631259 Magnitude (Debye) : 1.46997 N 1.037229 -2.435471 3.223587 H 0.487008 -1.992395 3.921971 H 0.807671 -3.460330 3.298461 C 0.570466 -1.934184 1.939918 H 0.292144 -0.930267 2.142699 H 1.358425 -1.955745 1.205020 H -0.241222 -2.600948 1.631454 Methylamine-30water-NPT-pos-1_09417 FINAL SINGLE POINT ENERGY -95.739042867727 Magnitude (Debye) : 1.49276 N 1.034260 -2.430690 3.227486 H 0.497618 -2.009774 3.947222 H 0.794276 -3.446127 3.298613 C 0.572838 -1.927454 1.931779 H 0.292748 -0.937431 2.112316 H 1.355859 -1.963919 1.206361 H -0.249590 -2.555865 1.621844 Methylamine-30water-NPT-pos-1_09418 FINAL SINGLE POINT ENERGY -95.740893326625 Magnitude (Debye) : 1.51108 N 1.031934 -2.427276 3.231451 H 0.503339 -2.020613 3.979903 H 0.783543 -3.422361 3.296728 C 0.575280 -1.921776 1.924245 H 0.287108 -0.928948 2.080834 H 1.358745 -1.973247 1.203323 H -0.261161 -2.509141 1.608724 Methylamine-30water-NPT-pos-1_09419 FINAL SINGLE POINT ENERGY -95.742194811559 Magnitude (Debye) : 1.51994 N 1.030022 -2.424670 3.235468 H 0.506387 -2.025416 4.015195 H 0.774498 -3.395494 3.292924 C 0.577867 -1.916881 1.917634 H 0.276928 -0.904700 2.049130 H 1.367559 -1.983833 1.195713 H -0.278011 -2.464758 1.591683 Methylamine-30water-NPT-pos-1_09420 FINAL SINGLE POINT ENERGY -95.741516195665 Magnitude (Debye) : 1.51788 N 1.028262 -2.422033 3.239614 H 0.510108 -2.025833 4.046504 H 0.765270 -3.374300 3.287606 C 0.580531 -1.912121 1.912066 H 0.265899 -0.870991 2.017268 H 1.380490 -1.995485 1.185295 H -0.300175 -2.425043 1.571123 Methylamine-30water-NPT-pos-1_09421 FINAL SINGLE POINT ENERGY -95.739571416981 Magnitude (Debye) : 1.50670 N 1.026449 -2.418628 3.243908 H 0.517101 -2.023367 4.068292 H 0.753975 -3.366075 3.281232 C 0.583065 -1.906817 1.907429 H 0.258296 -0.836513 1.985366 H 1.394270 -2.007756 1.175001 H -0.325006 -2.390408 1.548516 Methylamine-30water-NPT-pos-1_09422 FINAL SINGLE POINT ENERGY -95.737803797405 Magnitude (Debye) : 1.49012 N 1.024426 -2.414228 3.248252 H 0.528377 -2.018799 4.077649 H 0.740097 -3.371923 3.274120 C 0.585193 -1.900516 1.903460 H 0.257643 -0.808639 1.954035 H 1.405458 -2.020111 1.167785 H -0.348115 -2.360143 1.526108 Methylamine-30water-NPT-pos-1_09423 FINAL SINGLE POINT ENERGY -95.736644375632 Magnitude (Debye) : 1.47234 N 1.022063 -2.409208 3.252413 H 0.543235 -2.012007 4.074812 H 0.724985 -3.385895 3.266556 C 0.586680 -1.893027 1.899886 H 0.266143 -0.791861 1.924319 H 1.411503 -2.032084 1.165732 H -0.365095 -2.333403 1.506293 Methylamine-30water-NPT-pos-1_09424 FINAL SINGLE POINT ENERGY -95.736094126558 Magnitude (Debye) : 1.45712 N 1.019322 -2.404266 3.256011 H 0.559436 -2.001866 4.063136 H 0.710867 -3.399100 3.259030 C 0.587402 -1.884391 1.896527 H 0.284607 -0.787503 1.897470 H 1.411316 -2.043426 1.169597 H -0.372882 -2.309784 1.491058 Methylamine-30water-NPT-pos-1_09425 FINAL SINGLE POINT ENERGY -95.736250859092 Magnitude (Debye) : 1.44685 N 1.016288 -2.400087 3.258554 H 0.573727 -1.986383 4.048362 H 0.699602 -3.404105 3.252280 C 0.587366 -1.874849 1.893344 H 0.312535 -0.793689 1.874715 H 1.405458 -2.054205 1.178679 H -0.370430 -2.289465 1.481644 Methylamine-30water-NPT-pos-1_09426 FINAL SINGLE POINT ENERGY -95.737073967534 Magnitude (Debye) : 1.44143 N 1.013118 -2.397112 3.259562 H 0.583028 -1.963477 4.036460 H 0.692004 -3.397029 3.247139 C 0.586721 -1.864826 1.890452 H 0.348257 -0.805306 1.857043 H 1.396032 -2.064876 1.190943 H -0.358917 -2.273122 1.478387 Methylamine-30water-NPT-pos-1_09427 FINAL SINGLE POINT ENERGY -95.737953838759 Magnitude (Debye) : 1.43830 N 1.009921 -2.395363 3.258794 H 0.586134 -1.932585 4.030341 H 0.687589 -3.378122 3.244374 C 0.585748 -1.854907 1.888093 H 0.389261 -0.814440 1.845027 H 1.386221 -2.076247 1.203456 H -0.341660 -2.261759 1.480671 Methylamine-30water-NPT-pos-1_09428 FINAL SINGLE POINT ENERGY -95.738155385392 Magnitude (Debye) : 1.43407 N 1.006708 -2.394330 3.256368 H 0.584542 -1.895896 4.028057 H 0.684465 -3.351871 3.244555 C 0.584831 -1.845695 1.886569 H 0.432922 -0.812499 1.838732 H 1.379343 -2.089250 1.213192 H -0.323626 -2.256421 1.487062 Methylamine-30water-NPT-pos-1_09429 FINAL SINGLE POINT ENERGY -95.737888940916 Magnitude (Debye) : 1.42604 N 1.003453 -2.393061 3.252640 H 0.581380 -1.857737 4.024584 H 0.679469 -3.326381 3.248023 C 0.584392 -1.837530 1.886107 H 0.477399 -0.794586 1.837853 H 1.377563 -2.104496 1.218085 H -0.310222 -2.257710 1.495750 Methylamine-30water-NPT-pos-1_09430 FINAL SINGLE POINT ENERGY -95.738057088172 Magnitude (Debye) : 1.41310 N 1.000164 -2.390494 3.247972 H 0.579626 -1.822713 4.015094 H 0.669050 -3.310577 3.254960 C 0.584800 -1.830291 1.886730 H 0.521788 -0.763167 1.841945 H 1.380891 -2.121797 1.217787 H -0.305394 -2.265097 1.505296 Methylamine-30water-NPT-pos-1_09431 FINAL SINGLE POINT ENERGY -95.738763446568 Magnitude (Debye) : 1.39648 N 0.996828 -2.385997 3.242610 H 0.581004 -1.794159 3.997025 H 0.651218 -3.308691 3.265436 C 0.586308 -1.823572 1.888224 H 0.565352 -0.726758 1.850473 H 1.387201 -2.140063 1.213602 H -0.309929 -2.276385 1.515288 Methylamine-30water-NPT-pos-1_09432 FINAL SINGLE POINT ENERGY -95.738735560208 Magnitude (Debye) : 1.37956 N 0.993335 -2.379704 3.236679 H 0.585679 -1.773361 3.970727 H 0.627088 -3.316656 3.279211 C 0.589007 -1.817050 1.890224 H 0.606930 -0.695142 1.862720 H 1.393241 -2.157636 1.207693 H -0.321323 -2.287894 1.526347 Methylamine-30water-NPT-pos-1_09433 FINAL SINGLE POINT ENERGY -95.737292917833 Magnitude (Debye) : 1.36621 N 0.989544 -2.372342 3.230217 H 0.592361 -1.759227 3.939382 H 0.600108 -3.325140 3.295457 C 0.592851 -1.810660 1.892349 H 0.645030 -0.675732 1.877786 H 1.395880 -2.172826 1.202131 H -0.335316 -2.295407 1.539482 Methylamine-30water-NPT-pos-1_09434 FINAL SINGLE POINT ENERGY -95.735598785811 Magnitude (Debye) : 1.35939 N 0.985409 -2.364814 3.223195 H 0.598650 -1.748393 3.908416 H 0.574048 -3.325276 3.312827 C 0.597707 -1.804550 1.894302 H 0.678193 -0.672249 1.894671 H 1.392986 -2.184355 1.198255 H -0.347759 -2.295243 1.555402 Methylamine-30water-NPT-pos-1_09435 FINAL SINGLE POINT ENERGY -95.735399481649 Magnitude (Debye) : 1.36118 N 0.981024 -2.357881 3.215568 H 0.601870 -1.736265 3.883945 H 0.551611 -3.311890 3.329791 C 0.603385 -1.798997 1.895893 H 0.705321 -0.684519 1.912362 H 1.383813 -2.191628 1.196372 H -0.355843 -2.284937 1.574165 Methylamine-30water-NPT-pos-1_09436 FINAL SINGLE POINT ENERGY -95.736962216294 Magnitude (Debye) : 1.37277 N 0.976551 -2.351926 3.207415 H 0.600529 -1.719394 3.870037 H 0.533861 -3.284296 3.345017 C 0.609654 -1.794350 1.897041 H 0.725940 -0.708458 1.929918 H 1.369066 -2.194860 1.195683 H -0.358620 -2.263500 1.595125 Methylamine-30water-NPT-pos-1_09437 FINAL SINGLE POINT ENERGY -95.738206636080 Magnitude (Debye) : 1.39360 N 0.972138 -2.346782 3.199055 H 0.595528 -1.697813 3.866413 H 0.519952 -3.246257 3.357734 C 0.616247 -1.791004 1.897746 H 0.740401 -0.736252 1.946574 H 1.350731 -2.195065 1.194385 H -0.357160 -2.231429 1.617026 Methylamine-30water-NPT-pos-1_09438 FINAL SINGLE POINT ENERGY -95.737302956263 Magnitude (Debye) : 1.42027 N 0.967946 -2.341775 3.190984 H 0.589799 -1.674855 3.868956 H 0.507048 -3.205492 3.368034 C 0.622893 -1.789338 1.898059 H 0.749908 -0.757646 1.961829 H 1.331624 -2.193870 1.190006 H -0.354432 -2.190520 1.638164 Methylamine-30water-NPT-pos-1_09439 FINAL SINGLE POINT ENERGY -95.735819714334 Magnitude (Debye) : 1.44700 N 0.964193 -2.336032 3.183683 H 0.586688 -1.654772 3.872414 H 0.490987 -3.171678 3.376840 C 0.629389 -1.789502 1.898041 H 0.756122 -0.763669 1.975341 H 1.314590 -2.193051 1.180091 H -0.354730 -2.143421 1.656660 Methylamine-30water-NPT-pos-1_09440 FINAL SINGLE POINT ENERGY -95.736416935708 Magnitude (Debye) : 1.46768 N 0.961072 -2.328964 3.177529 H 0.588619 -1.640624 3.872708 H 0.468539 -3.151842 3.385053 C 0.635646 -1.791147 1.897709 H 0.760435 -0.751733 1.986545 H 1.301457 -2.193868 1.163210 H -0.362240 -2.092845 1.670885 Methylamine-30water-NPT-pos-1_09441 FINAL SINGLE POINT ENERGY -95.738332553808 Magnitude (Debye) : 1.47818 N 0.958578 -2.320651 3.172824 H 0.596540 -1.633387 3.867942 H 0.440216 -3.145797 3.392250 C 0.641618 -1.793448 1.896981 H 0.763623 -0.727201 1.994375 H 1.292274 -2.196552 1.139838 H -0.378840 -2.040760 1.679958 Methylamine-30water-NPT-pos-1_09442 FINAL SINGLE POINT ENERGY -95.738775412010 Magnitude (Debye) : 1.47702 N 0.956494 -2.311790 3.169781 H 0.609877 -1.631770 3.858672 H 0.410309 -3.146964 3.396557 C 0.647152 -1.795451 1.895646 H 0.766172 -0.699504 1.997542 H 1.285388 -2.200328 1.112466 H -0.402556 -1.988222 1.683984 Methylamine-30water-NPT-pos-1_09443 FINAL SINGLE POINT ENERGY -95.737012814860 Magnitude (Debye) : 1.46543 N 0.954572 -2.303317 3.168423 H 0.626751 -1.632367 3.847790 H 0.384137 -3.147373 3.395911 C 0.651949 -1.796388 1.893414 H 0.768677 -0.677380 1.995052 H 1.278313 -2.203949 1.084793 H -0.428227 -1.935987 1.683838 Methylamine-30water-NPT-pos-1_09444 FINAL SINGLE POINT ENERGY -95.734877539383 Magnitude (Debye) : 1.44774 N 0.952668 -2.296080 3.168535 H 0.644533 -1.630382 3.839778 H 0.365674 -3.141322 3.389184 C 0.655654 -1.795748 1.890019 H 0.771968 -0.666514 1.986464 H 1.268767 -2.206321 1.060536 H -0.449830 -1.885155 1.680690 Methylamine-30water-NPT-pos-1_09445 FINAL SINGLE POINT ENERGY -95.734616376393 Magnitude (Debye) : 1.43068 N 0.950749 -2.290607 3.169746 H 0.660881 -1.621494 3.838772 H 0.356613 -3.126550 3.376560 C 0.657965 -1.793248 1.885304 H 0.777078 -0.669020 1.971894 H 1.255336 -2.206924 1.042465 H -0.462600 -1.837322 1.675641 Methylamine-30water-NPT-pos-1_09446 FINAL SINGLE POINT ENERGY -95.736386311165 Magnitude (Debye) : 1.42107 N 0.948853 -2.286903 3.171724 H 0.674873 -1.604446 3.845935 H 0.356101 -3.104399 3.359502 C 0.658688 -1.788827 1.879261 H 0.785215 -0.683467 1.951929 H 1.237763 -2.206002 1.031859 H -0.464108 -1.794348 1.669547 Methylamine-30water-NPT-pos-1_09447 FINAL SINGLE POINT ENERGY -95.737874568629 Magnitude (Debye) : 1.42295 N 0.947092 -2.284377 3.174271 H 0.687189 -1.582116 3.858443 H 0.360659 -3.079736 3.340511 C 0.657750 -1.782649 1.872036 H 0.797776 -0.704979 1.927520 H 1.216951 -2.204623 1.028289 H -0.454579 -1.758011 1.662976 Methylamine-30water-NPT-pos-1_09448 FINAL SINGLE POINT ENERGY -95.737454843234 Magnitude (Debye) : 1.43522 N 0.945693 -2.282020 3.177256 H 0.699145 -1.559816 3.871294 H 0.364721 -3.060065 3.322615 C 0.655196 -1.775113 1.863922 H 0.816338 -0.725759 1.899843 H 1.194814 -2.204640 1.029715 H -0.436878 -1.729662 1.656195 Methylamine-30water-NPT-pos-1_09449 FINAL SINGLE POINT ENERGY -95.736713327509 Magnitude (Debye) : 1.45083 N 0.944915 -2.278838 3.180528 H 0.711629 -1.542630 3.879974 H 0.362891 -3.052382 3.308406 C 0.651229 -1.766751 1.855340 H 0.842462 -0.737120 1.870037 H 1.173871 -2.208454 1.033003 H -0.416280 -1.709901 1.649164 Methylamine-30water-NPT-pos-1_09450 FINAL SINGLE POINT ENERGY -95.737824527009 Magnitude (Debye) : 1.46033 N 0.944817 -2.274337 3.183900 H 0.724653 -1.533675 3.882054 H 0.353604 -3.058303 3.299071 C 0.646248 -1.757967 1.846775 H 0.876976 -0.733661 1.838944 H 1.156515 -2.218411 1.035023 H -0.399679 -1.698348 1.641586 Methylamine-30water-NPT-pos-1_09451 FINAL SINGLE POINT ENERGY -95.740073253758 Magnitude (Debye) : 1.45778 N 0.945150 -2.268712 3.187139 H 0.737374 -1.533392 3.877708 H 0.340451 -3.072426 3.294350 C 0.640865 -1.748799 1.838634 H 0.918860 -0.717005 1.807120 H 1.144076 -2.235890 1.034092 H -0.393684 -1.693687 1.633116 Methylamine-30water-NPT-pos-1_09452 FINAL SINGLE POINT ENERGY -95.741417035894 Magnitude (Debye) : 1.44311 N 0.945538 -2.262599 3.189914 H 0.748323 -1.539421 3.869657 H 0.329347 -3.086189 3.293333 C 0.635744 -1.739011 1.831101 H 0.964792 -0.694881 1.775138 H 1.136184 -2.260563 1.030902 H -0.401685 -1.694073 1.623785 Methylamine-30water-NPT-pos-1_09453 FINAL SINGLE POINT ENERGY -95.741187706135 Magnitude (Debye) : 1.41999 N 0.945689 -2.256718 3.191787 H 0.755741 -1.547117 3.862568 H 0.325138 -3.092437 3.295098 C 0.631336 -1.728407 1.824104 H 1.010056 -0.676556 1.743741 H 1.130950 -2.290371 1.028132 H -0.421790 -1.697612 1.614335 Methylamine-30water-NPT-pos-1_09454 FINAL SINGLE POINT ENERGY -95.740440837278 Magnitude (Debye) : 1.39327 N 0.945472 -2.251592 3.192310 H 0.758105 -1.551268 3.861386 H 0.330076 -3.087543 3.298917 C 0.627767 -1.717035 1.817429 H 1.049990 -0.669099 1.713744 H 1.125805 -2.322237 1.029087 H -0.447724 -1.702558 1.606061 Methylamine-30water-NPT-pos-1_09455 FINAL SINGLE POINT ENERGY -95.740328540309 Magnitude (Debye) : 1.36841 N 0.944896 -2.247297 3.191204 H 0.754820 -1.548963 3.868615 H 0.343493 -3.071938 3.304313 C 0.624927 -1.705207 1.810872 H 1.081093 -0.675955 1.685855 H 1.118400 -2.352985 1.036379 H -0.471906 -1.707299 1.600269 Methylamine-30water-NPT-pos-1_09456 FINAL SINGLE POINT ENERGY -95.740342087780 Magnitude (Debye) : 1.35110 N 0.944095 -2.243317 3.188489 H 0.746638 -1.541457 3.882473 H 0.361856 -3.050150 3.311146 C 0.622599 -1.693441 1.804336 H 1.101687 -0.696723 1.660513 H 1.107164 -2.380077 1.051200 H -0.488133 -1.710360 1.597849 Methylamine-30water-NPT-pos-1_09457 FINAL SINGLE POINT ENERGY -95.739374518425 Magnitude (Debye) : 1.34538 N 0.943320 -2.238677 3.184407 H 0.735310 -1.532957 3.897981 H 0.379386 -3.030072 3.319669 C 0.620509 -1.682420 1.797877 H 1.112352 -0.727185 1.637701 H 1.091512 -2.402058 1.073134 H -0.492871 -1.710465 1.599126 Methylamine-30water-NPT-pos-1_09458 FINAL SINGLE POINT ENERGY -95.737868355585 Magnitude (Debye) : 1.35159 N 0.942860 -2.232375 3.179266 H 0.722800 -1.527781 3.909764 H 0.390276 -3.019972 3.330277 C 0.618342 -1.672956 1.791713 H 1.116147 -0.759555 1.616758 H 1.071855 -2.418826 1.100251 H -0.485663 -1.706625 1.603893 Methylamine-30water-NPT-pos-1_09459 FINAL SINGLE POINT ENERGY -95.737026659560 Magnitude (Debye) : 1.36646 N 0.942820 -2.223916 3.173369 H 0.710655 -1.528424 3.914146 H 0.392421 -3.023166 3.342638 C 0.615797 -1.665876 1.786209 H 1.118072 -0.783946 1.596359 H 1.049487 -2.431691 1.129369 H -0.469226 -1.698187 1.611492 Methylamine-30water-NPT-pos-1_09460 FINAL SINGLE POINT ENERGY -95.737001503563 Magnitude (Debye) : 1.38461 N 0.943022 -2.213562 3.167020 H 0.699708 -1.534929 3.910005 H 0.389066 -3.035369 3.354964 C 0.612775 -1.661729 1.781796 H 1.122930 -0.792343 1.575095 H 1.026309 -2.443118 1.156528 H -0.449330 -1.684823 1.620900 Methylamine-30water-NPT-pos-1_09461 FINAL SINGLE POINT ENERGY -95.737149832343 Magnitude (Debye) : 1.40043 N 0.943181 -2.202078 3.160462 H 0.689987 -1.544958 3.898890 H 0.386085 -3.048278 3.364516 C 0.609610 -1.660449 1.778815 H 1.132182 -0.783589 1.552659 H 1.004329 -2.455954 1.177748 H -0.433896 -1.666421 1.630896 Methylamine-30water-NPT-pos-1_09462 FINAL SINGLE POINT ENERGY -95.737263177162 Magnitude (Debye) : 1.40928 N 0.943124 -2.190327 3.153794 H 0.680749 -1.554293 3.884634 H 0.388470 -3.054604 3.368757 C 0.606994 -1.661399 1.777361 H 1.143098 -0.764087 1.530387 H 0.984936 -2.472180 1.190034 H -0.430363 -1.642945 1.640418 Methylamine-30water-NPT-pos-1_09463 FINAL SINGLE POINT ENERGY -95.738104878447 Magnitude (Debye) : 1.40761 N 0.942857 -2.179010 3.146959 H 0.670781 -1.558036 3.872094 H 0.398771 -3.050457 3.366109 C 0.605484 -1.663812 1.777252 H 1.151192 -0.743311 1.510465 H 0.968279 -2.491741 1.192233 H -0.441647 -1.614491 1.649011 Methylamine-30water-NPT-pos-1_09464 FINAL SINGLE POINT ENERGY -95.739785064569 Magnitude (Debye) : 1.39310 N 0.942518 -2.168467 3.139868 H 0.659143 -1.552652 3.864806 H 0.416909 -3.035813 3.356252 C 0.605115 -1.667130 1.778088 H 1.152866 -0.729337 1.494822 H 0.953223 -2.512326 1.185209 H -0.464011 -1.581682 1.656954 Methylamine-30water-NPT-pos-1_09465 FINAL SINGLE POINT ENERGY -95.741122958257 Magnitude (Debye) : 1.36608 N 0.942303 -2.158544 3.132543 H 0.646029 -1.537869 3.862729 H 0.440324 -3.014482 3.340220 C 0.605458 -1.671034 1.779383 H 1.146514 -0.727005 1.484563 H 0.937954 -2.530319 1.171257 H -0.489386 -1.546002 1.664880 Methylamine-30water-NPT-pos-1_09466 FINAL SINGLE POINT ENERGY -95.741116472504 Magnitude (Debye) : 1.33153 N 0.942433 -2.148626 3.125146 H 0.632870 -1.516682 3.862276 H 0.464414 -2.993688 3.320305 C 0.605894 -1.675368 1.780680 H 1.132672 -0.737624 1.479794 H 0.920739 -2.542199 1.153219 H -0.509572 -1.509634 1.673325 Methylamine-30water-NPT-pos-1_09467 FINAL SINGLE POINT ENERGY -95.740498012372 Magnitude (Debye) : 1.29899 N 0.943123 -2.137915 3.117884 H 0.621528 -1.493533 3.858614 H 0.483944 -2.981985 3.299476 C 0.605807 -1.680094 1.781641 H 1.113885 -0.759029 1.479563 H 0.900422 -2.545621 1.133735 H -0.518908 -1.474993 1.682538 Methylamine-30water-NPT-pos-1_09468 FINAL SINGLE POINT ENERGY -95.740510554916 Magnitude (Debye) : 1.27916 N 0.944467 -2.125930 3.110963 H 0.613372 -1.472369 3.848037 H 0.495829 -2.984426 3.280147 C 0.604646 -1.685292 1.782077 H 1.094496 -0.785743 1.481841 H 0.876591 -2.539944 1.114767 H -0.515063 -1.444275 1.692508 Methylamine-30water-NPT-pos-1_09469 FINAL SINGLE POINT ENERGY -95.740743597025 Magnitude (Debye) : 1.27945 N 0.946343 -2.112888 3.104585 H 0.608761 -1.455503 3.829196 H 0.501184 -2.998360 3.263292 C 0.601968 -1.691126 1.781947 H 1.080013 -0.809923 1.483781 H 0.849557 -2.526370 1.097306 H -0.498966 -1.419108 1.703046 Methylamine-30water-NPT-pos-1_09470 FINAL SINGLE POINT ENERGY -95.740354263002 Magnitude (Debye) : 1.30105 N 0.948526 -2.099617 3.098890 H 0.606905 -1.443106 3.803424 H 0.504023 -3.015229 3.248940 C 0.597548 -1.697665 1.781296 H 1.075514 -0.824162 1.482613 H 0.820241 -2.507785 1.081244 H -0.474498 -1.400222 1.713859 Methylamine-30water-NPT-pos-1_09471 FINAL SINGLE POINT ENERGY -95.739210033036 Magnitude (Debye) : 1.33806 N 0.950897 -2.087147 3.093875 H 0.605972 -1.433149 3.774468 H 0.508386 -3.026040 3.237144 C 0.591558 -1.704619 1.780139 H 1.083295 -0.825676 1.477056 H 0.789995 -2.488263 1.065448 H -0.448029 -1.387150 1.724610 Methylamine-30water-NPT-pos-1_09472 FINAL SINGLE POINT ENERGY -95.737535890233 Magnitude (Debye) : 1.37951 N 0.953516 -2.076384 3.089388 H 0.603540 -1.422068 3.747444 H 0.516706 -3.024967 3.228385 C 0.584615 -1.711275 1.778375 H 1.101640 -0.818129 1.467963 H 0.760300 -2.472117 1.048275 H -0.427389 -1.378145 1.734973 Methylamine-30water-NPT-pos-1_09473 FINAL SINGLE POINT ENERGY -95.736411376317 Magnitude (Debye) : 1.41378 N 0.956560 -2.067878 3.085234 H 0.597602 -1.406571 3.726742 H 0.529462 -3.010434 3.223532 C 0.577543 -1.716789 1.775795 H 1.125986 -0.808914 1.457428 H 0.732350 -2.462607 1.028589 H -0.419659 -1.370743 1.744709 Methylamine-30water-NPT-pos-1_09474 FINAL SINGLE POINT ENERGY -95.736498747502 Magnitude (Debye) : 1.43282 N 0.960207 -2.061620 3.081310 H 0.587862 -1.385974 3.713695 H 0.545221 -2.985243 3.223747 C 0.570975 -1.720494 1.772115 H 1.151063 -0.805146 1.447456 H 0.706727 -2.460892 1.006830 H -0.428015 -1.363073 1.753714 Methylamine-30water-NPT-pos-1_09475 FINAL SINGLE POINT ENERGY -95.736698536526 Magnitude (Debye) : 1.43446 N 0.964577 -2.056999 3.077642 H 0.576190 -1.362999 3.706089 H 0.560802 -2.956321 3.230430 C 0.565086 -1.722003 1.767027 H 1.172382 -0.811480 1.439262 H 0.683376 -2.465916 0.985301 H -0.449888 -1.354980 1.761943 Methylamine-30water-NPT-pos-1_09476 FINAL SINGLE POINT ENERGY -95.736461281229 Magnitude (Debye) : 1.42349 N 0.969736 -2.053026 3.074278 H 0.565676 -1.342100 3.700037 H 0.572015 -2.933063 3.245078 C 0.559641 -1.721217 1.760302 H 1.186956 -0.829563 1.433112 H 0.661875 -2.475271 0.967373 H -0.478438 -1.347843 1.769256 Methylamine-30water-NPT-pos-1_09477 FINAL SINGLE POINT ENERGY -95.737030681986 Magnitude (Debye) : 1.41048 N 0.975663 -2.048836 3.071211 H 0.559220 -1.327138 3.692213 H 0.575654 -2.922781 3.268627 C 0.554209 -1.718325 1.751885 H 1.193677 -0.858064 1.428335 H 0.641741 -2.486350 0.956268 H -0.505872 -1.343448 1.775358 Methylamine-30water-NPT-pos-1_09478 FINAL SINGLE POINT ENERGY -95.738478976229 Magnitude (Debye) : 1.40747 N 0.982153 -2.044187 3.068418 H 0.558632 -1.320000 3.681019 H 0.571880 -2.925356 3.300250 C 0.548319 -1.713812 1.741966 H 1.193622 -0.892801 1.423323 H 0.622607 -2.497199 0.954120 H -0.525962 -1.343040 1.779871 Methylamine-30water-NPT-pos-1_09479 FINAL SINGLE POINT ENERGY -95.739157461025 Magnitude (Debye) : 1.42264 N 0.988852 -2.039490 3.065911 H 0.564292 -1.320151 3.666832 H 0.564266 -2.933430 3.336853 C 0.541525 -1.708418 1.730971 H 1.190132 -0.927153 1.415600 H 0.604269 -2.506949 0.961542 H -0.535139 -1.346915 1.782443 Methylamine-30water-NPT-pos-1_09480 FINAL SINGLE POINT ENERGY -95.738724076918 Magnitude (Debye) : 1.45631 N 0.995430 -2.035430 3.063692 H 0.575157 -1.324698 3.651839 H 0.557381 -2.937921 3.374083 C 0.533481 -1.702999 1.719507 H 1.188050 -0.953527 1.402272 H 0.586681 -2.515953 0.977569 H -0.532798 -1.354336 1.782855 Methylamine-30water-NPT-pos-1_09481 FINAL SINGLE POINT ENERGY -95.738510092749 Magnitude (Debye) : 1.50086 N 1.001709 -2.032606 3.061683 H 0.589112 -1.328984 3.639446 H 0.554731 -2.932424 3.407735 C 0.524139 -1.698262 1.708213 H 1.191331 -0.966432 1.381187 H 0.569935 -2.525658 0.999873 H -0.521415 -1.363547 1.781120 Methylamine-30water-NPT-pos-1_09482 FINAL SINGLE POINT ENERGY -95.739026605463 Magnitude (Debye) : 1.54508 N 1.007649 -2.031329 3.059727 H 0.603889 -1.328113 3.633006 H 0.557989 -2.914525 3.434647 C 0.513993 -1.694511 1.697583 H 1.200074 -0.965595 1.352320 H 0.554245 -2.538169 1.025285 H -0.506473 -1.371871 1.777559 Methylamine-30water-NPT-pos-1_09483 FINAL SINGLE POINT ENERGY -95.739439171834 Magnitude (Debye) : 1.57913 N 1.013253 -2.031462 3.057671 H 0.618431 -1.319258 3.633966 H 0.566844 -2.885768 3.453221 C 0.504044 -1.691675 1.687874 H 1.210109 -0.955868 1.317990 H 0.539858 -2.555410 1.050636 H -0.495585 -1.376099 1.772795 Methylamine-30water-NPT-pos-1_09484 FINAL SINGLE POINT ENERGY -95.739094470949 Magnitude (Debye) : 1.59682 N 1.018524 -2.032337 3.055411 H 0.633663 -1.303191 3.640765 H 0.578966 -2.851414 3.463848 C 0.495386 -1.689566 1.679134 H 1.215630 -0.944062 1.281645 H 0.526912 -2.578050 1.073688 H -0.495818 -1.373458 1.767533 Methylamine-30water-NPT-pos-1_09485 FINAL SINGLE POINT ENERGY -95.738111308168 Magnitude (Debye) : 1.59556 N 1.023504 -2.032869 3.052830 H 0.651819 -1.283542 3.649626 H 0.590189 -2.819789 3.469082 C 0.488659 -1.688063 1.671314 H 1.211939 -0.936024 1.246505 H 0.515283 -2.604758 1.093655 H -0.509697 -1.362982 1.762160 Methylamine-30water-NPT-pos-1_09486 FINAL SINGLE POINT ENERGY -95.737427159996 Magnitude (Debye) : 1.57587 N 1.028306 -2.031905 3.049750 H 0.675046 -1.264652 3.656470 H 0.595684 -2.799854 3.472752 C 0.483800 -1.687137 1.664360 H 1.196673 -0.935386 1.214844 H 0.504581 -2.632408 1.110962 H -0.533334 -1.346201 1.756527 Methylamine-30water-NPT-pos-1_09487 FINAL SINGLE POINT ENERGY -95.737998263210 Magnitude (Debye) : 1.54174 N 1.033000 -2.028712 3.046043 H 0.704413 -1.249812 3.658430 H 0.592638 -2.796285 3.477324 C 0.480226 -1.686857 1.658279 H 1.170031 -0.943312 1.187700 H 0.494272 -2.657143 1.126527 H -0.558929 -1.326378 1.750210 Methylamine-30water-NPT-pos-1_09488 FINAL SINGLE POINT ENERGY -95.738978447020 Magnitude (Debye) : 1.50078 N 1.037483 -2.023303 3.041762 H 0.739606 -1.240385 3.654534 H 0.582445 -2.805927 3.481601 C 0.477158 -1.687393 1.653169 H 1.134664 -0.958533 1.164712 H 0.483825 -2.675631 1.141106 H -0.578794 -1.307122 1.742953 Methylamine-30water-NPT-pos-1_09489 FINAL SINGLE POINT ENERGY -95.738980054814 Magnitude (Debye) : 1.46244 N 1.041546 -2.016287 3.037065 H 0.779063 -1.235495 3.645837 H 0.569576 -2.820226 3.481818 C 0.473842 -1.689015 1.649235 H 1.095364 -0.977518 1.144015 H 0.472801 -2.685962 1.154940 H -0.587784 -1.291417 1.734893 Methylamine-30water-NPT-pos-1_09490 FINAL SINGLE POINT ENERGY -95.738312784369 Magnitude (Debye) : 1.43479 N 1.045033 -2.008481 3.032010 H 0.820390 -1.232181 3.635140 H 0.558735 -2.830405 3.474480 C 0.469669 -1.692013 1.646765 H 1.058171 -0.995241 1.122533 H 0.460869 -2.688095 1.167659 H -0.584016 -1.281167 1.726583 Methylamine-30water-NPT-pos-1_09491 FINAL SINGLE POINT ENERGY -95.738554002881 Magnitude (Debye) : 1.42154 N 1.047910 -2.000619 3.026483 H 0.861028 -1.226340 3.626108 H 0.553102 -2.830515 3.457995 C 0.464327 -1.696538 1.646027 H 1.028511 -1.007133 1.097217 H 0.447807 -2.683941 1.178315 H -0.568886 -1.276993 1.718911 Methylamine-30water-NPT-pos-1_09492 FINAL SINGLE POINT ENERGY -95.740124708071 Magnitude (Debye) : 1.42025 N 1.050243 -1.993142 3.020282 H 0.899026 -1.214758 3.621590 H 0.553797 -2.818303 3.432995 C 0.457968 -1.702419 1.647094 H 1.008956 -1.011726 1.067111 H 0.433515 -2.677053 1.185537 H -0.546896 -1.278072 1.712989 Methylamine-30water-NPT-pos-1_09493 FINAL SINGLE POINT ENERGY -95.741222312875 Magnitude (Debye) : 1.42292 N 1.052176 -1.986024 3.013240 H 0.933455 -1.197295 3.621893 H 0.559711 -2.795445 3.402261 C 0.451226 -1.709154 1.649728 H 0.998507 -1.011634 1.034480 H 0.418028 -2.671743 1.187879 H -0.525147 -1.282120 1.709993 Methylamine-30water-NPT-pos-1_09494 FINAL SINGLE POINT ENERGY -95.740300229691 Magnitude (Debye) : 1.41969 N 1.053959 -1.978748 3.005258 H 0.964105 -1.177199 3.624537 H 0.567435 -2.767615 3.370504 C 0.444974 -1.716142 1.653447 H 0.994029 -1.011740 1.003699 H 0.401515 -2.671593 1.184453 H -0.511774 -1.285923 1.710941 Methylamine-30water-NPT-pos-1_09495 FINAL SINGLE POINT ENERGY -95.738653026834 Magnitude (Debye) : 1.40362 N 1.055961 -1.970518 2.996264 H 0.990907 -1.159130 3.625772 H 0.571828 -2.743446 3.343623 C 0.439907 -1.722923 1.657664 H 0.992136 -1.016625 0.979194 H 0.384248 -2.677901 1.175625 H -0.512746 -1.286783 1.716412 Methylamine-30water-NPT-pos-1_09496 FINAL SINGLE POINT ENERGY -95.738747989757 Magnitude (Debye) : 1.37324 N 1.058526 -1.960714 2.986239 H 1.013610 -1.146797 3.622433 H 0.568418 -2.730492 3.326679 C 0.436192 -1.729213 1.661800 H 0.990239 -1.029101 0.964078 H 0.366584 -2.689160 1.163279 H -0.528530 -1.284235 1.726343 Methylamine-30water-NPT-pos-1_09497 FINAL SINGLE POINT ENERGY -95.740245839278 Magnitude (Debye) : 1.33270 N 1.061732 -1.949389 2.975328 H 1.031780 -1.141578 3.613046 H 0.556977 -2.729496 3.321327 C 0.433419 -1.734854 1.665375 H 0.986901 -1.049841 0.959632 H 0.348947 -2.701996 1.150361 H -0.553894 -1.280346 1.740037 Methylamine-30water-NPT-pos-1_09498 FINAL SINGLE POINT ENERGY -95.740642816863 Magnitude (Debye) : 1.29093 N 1.065336 -1.937341 2.963838 H 1.044974 -1.142108 3.598208 H 0.542133 -2.733681 3.325493 C 0.430861 -1.739810 1.668071 H 0.981956 -1.077417 0.965125 H 0.331785 -2.712796 1.140009 H -0.581078 -1.278281 1.756380 Methylamine-30water-NPT-pos-1_09499 FINAL SINGLE POINT ENERGY -95.739179423257 Magnitude (Debye) : 1.26012 N 1.069004 -1.925687 2.952083 H 1.052950 -1.144566 3.580382 H 0.530083 -2.734123 3.335544 C 0.427742 -1.744185 1.669779 H 0.976591 -1.108456 0.977729 H 0.315499 -2.718997 1.134779 H -0.603121 -1.280705 1.774104 Methylamine-30water-NPT-pos-1_09500 FINAL SINGLE POINT ENERGY -95.737405969341 Magnitude (Debye) : 1.25195 N 1.072496 -1.915448 2.940295 H 1.055795 -1.143803 3.563007 H 0.525595 -2.724379 3.348234 C 0.423389 -1.748199 1.670604 H 0.973222 -1.138044 0.992736 H 0.300364 -2.719730 1.136169 H -0.615496 -1.288998 1.791981 Methylamine-30water-NPT-pos-1_09501 FINAL SINGLE POINT ENERGY -95.737335722178 Magnitude (Debye) : 1.27249 N 1.075735 -1.907276 2.928677 H 1.053951 -1.135514 3.548747 H 0.530942 -2.701920 3.361487 C 0.417322 -1.752096 1.670797 H 0.974761 -1.160876 1.004626 H 0.286479 -2.715976 1.144411 H -0.616526 -1.303082 1.808954 Methylamine-30water-NPT-pos-1_09502 FINAL SINGLE POINT ENERGY -95.739169070253 Magnitude (Debye) : 1.31874 N 1.078796 -1.901290 2.917503 H 1.048211 -1.118553 3.537644 H 0.545785 -2.668077 3.374673 C 0.409402 -1.755990 1.670576 H 0.982923 -1.173317 1.009276 H 0.273776 -2.710407 1.158441 H -0.607449 -1.321460 1.824252 Methylamine-30water-NPT-pos-1_09503 FINAL SINGLE POINT ENERGY -95.740549653758 Magnitude (Debye) : 1.37940 N 1.081888 -1.897050 2.907094 H 1.039697 -1.095395 3.526857 H 0.567264 -2.627701 3.388857 C 0.399978 -1.759753 1.669952 H 0.996473 -1.175239 1.006055 H 0.262068 -2.706882 1.176098 H -0.592404 -1.341302 1.837528 Methylamine-30water-NPT-pos-1_09504 FINAL SINGLE POINT ENERGY -95.739535343146 Magnitude (Debye) : 1.43928 N 1.085314 -1.893735 2.897685 H 1.029796 -1.070341 3.512329 H 0.590471 -2.588299 3.406850 C 0.389858 -1.763107 1.668715 H 1.011214 -1.169829 0.997689 H 0.251164 -2.709411 1.194696 H -0.578074 -1.358762 1.848978 Methylamine-30water-NPT-pos-1_09505 FINAL SINGLE POINT ENERGY -95.737781798816 Magnitude (Debye) : 1.48490 N 1.089358 -1.890488 2.889352 H 1.019971 -1.047287 3.490778 H 0.610163 -2.557483 3.432121 C 0.380031 -1.765855 1.666565 H 1.021857 -1.161641 0.988147 H 0.240998 -2.720590 1.211932 H -0.572065 -1.369843 1.859226 Methylamine-30water-NPT-pos-1_09506 FINAL SINGLE POINT ENERGY -95.737964497465 Magnitude (Debye) : 1.50862 N 1.094095 -1.886803 2.882144 H 1.011513 -1.028413 3.460792 H 0.623677 -2.538840 3.465888 C 0.371231 -1.768022 1.663277 H 1.023970 -1.154732 0.980702 H 0.231690 -2.740157 1.226689 H -0.579527 -1.371984 1.868750 Methylamine-30water-NPT-pos-1_09507 FINAL SINGLE POINT ENERGY -95.739468779611 Magnitude (Debye) : 1.50958 N 1.099290 -1.882706 2.876225 H 1.005365 -1.013789 3.423051 H 0.632425 -2.529890 3.504767 C 0.363603 -1.769814 1.658807 H 1.014985 -1.151744 0.977071 H 0.223475 -2.764829 1.239128 H -0.599936 -1.365473 1.877150 Methylamine-30water-NPT-pos-1_09508 FINAL SINGLE POINT ENERGY -95.740002672796 Magnitude (Debye) : 1.49325 N 1.104544 -1.878579 2.871801 H 1.002055 -1.001480 3.380029 H 0.640095 -2.524684 3.542170 C 0.356725 -1.771526 1.653346 H 0.994503 -1.153616 0.977232 H 0.216531 -2.789626 1.250072 H -0.627445 -1.353261 1.883088 Methylamine-30water-NPT-pos-1_09509 FINAL SINGLE POINT ENERGY -95.739117933482 Magnitude (Debye) : 1.46974 N 1.109484 -1.874870 2.868938 H 1.001767 -0.988154 3.335269 H 0.650003 -2.517563 3.571677 C 0.349907 -1.773497 1.647288 H 0.964280 -1.159525 0.979431 H 0.210846 -2.809706 1.260286 H -0.654378 -1.339405 1.885034 Methylamine-30water-NPT-pos-1_09510 FINAL SINGLE POINT ENERGY -95.738136636386 Magnitude (Debye) : 1.45040 N 1.113863 -1.871887 2.867511 H 1.004548 -0.970503 3.292297 H 0.663836 -2.504989 3.589196 C 0.342465 -1.776103 1.641166 H 0.927992 -1.167002 0.980351 H 0.206166 -2.821731 1.270056 H -0.674376 -1.327619 1.882015 Methylamine-30water-NPT-pos-1_09511 FINAL SINGLE POINT ENERGY -95.738340613933 Magnitude (Debye) : 1.44406 N 1.117559 -1.869641 2.867239 H 1.010608 -0.947244 3.253472 H 0.681425 -2.485959 3.593731 C 0.333878 -1.779688 1.635572 H 0.890439 -1.172537 0.975765 H 0.202007 -2.824559 1.279083 H -0.683747 -1.320565 1.873924 Methylamine-30water-NPT-pos-1_09512 FINAL SINGLE POINT ENERGY -95.739593571900 Magnitude (Debye) : 1.45460 N 1.120573 -1.867762 2.867711 H 1.020465 -0.920361 3.219576 H 0.700786 -2.462061 3.587658 C 0.323918 -1.784435 1.631007 H 0.855961 -1.173091 0.962147 H 0.197708 -2.819474 1.286507 H -0.681749 -1.319602 1.861527 Methylamine-30water-NPT-pos-1_09513 FINAL SINGLE POINT ENERGY -95.740272401504 Magnitude (Debye) : 1.47943 N 1.123037 -1.865566 2.868338 H 1.034759 -0.894312 3.190403 H 0.718257 -2.437415 3.576764 C 0.312791 -1.790218 1.627706 H 0.826660 -1.168065 0.938776 H 0.192525 -2.810050 1.291010 H -0.670593 -1.324644 1.846374 Methylamine-30water-NPT-pos-1_09514 FINAL SINGLE POINT ENERGY -95.739386252629 Magnitude (Debye) : 1.50894 N 1.125191 -1.862279 2.868392 H 1.053901 -0.873862 3.165610 H 0.729229 -2.417707 3.569114 C 0.301143 -1.796608 1.625568 H 0.801980 -1.160014 0.908548 H 0.185792 -2.801440 1.291052 H -0.655378 -1.334059 1.830673 Methylamine-30water-NPT-pos-1_09515 FINAL SINGLE POINT ENERGY -95.738314401396 Magnitude (Debye) : 1.52964 N 1.127255 -1.857379 2.867238 H 1.077781 -0.862121 3.145205 H 0.730194 -2.407237 3.571329 C 0.289896 -1.803103 1.624252 H 0.779969 -1.153265 0.876568 H 0.177112 -2.798745 1.285363 H -0.643501 -1.344840 1.817024 Methylamine-30water-NPT-pos-1_09516 FINAL SINGLE POINT ENERGY -95.738559843356 Magnitude (Debye) : 1.53120 N 1.129240 -1.850911 2.864667 H 1.105699 -0.859502 3.129627 H 0.721264 -2.405368 3.583837 C 0.279938 -1.809400 1.623340 H 0.758782 -1.151895 0.847983 H 0.166533 -2.804743 1.273665 H -0.642602 -1.353591 1.807849 Methylamine-30water-NPT-pos-1_09517 FINAL SINGLE POINT ENERGY -95.739687386506 Magnitude (Debye) : 1.51048 N 1.130919 -1.843480 2.860911 H 1.136501 -0.863509 3.119613 H 0.706217 -2.406679 3.600702 C 0.271762 -1.815455 1.622476 H 0.737392 -1.158480 0.826596 H 0.154566 -2.818449 1.257198 H -0.656879 -1.358445 1.804567 Methylamine-30water-NPT-pos-1_09518 FINAL SINGLE POINT ENERGY -95.740592881253 Magnitude (Debye) : 1.47075 N 1.131978 -1.835937 2.856332 H 1.168893 -0.869440 3.115929 H 0.689987 -2.404715 3.614212 C 0.265248 -1.821343 1.621454 H 0.715696 -1.173721 0.814338 H 0.142022 -2.835796 1.238552 H -0.684361 -1.360494 1.807089 Methylamine-30water-NPT-pos-1_09519 FINAL SINGLE POINT ENERGY -95.741026877498 Magnitude (Debye) : 1.42014 N 1.132148 -1.829030 2.851192 H 1.201731 -0.872296 3.118933 H 0.676528 -2.394950 3.618688 C 0.259793 -1.827148 1.620260 H 0.694432 -1.196458 0.811117 H 0.129791 -2.851791 1.220910 H -0.718195 -1.363086 1.814138 Methylamine-30water-NPT-pos-1_09520 FINAL SINGLE POINT ENERGY -95.741443173123 Magnitude (Debye) : 1.37023 N 1.131276 -1.823155 2.845618 H 1.234021 -0.869457 3.127971 H 0.667972 -2.375700 3.611797 C 0.254644 -1.832968 1.619074 H 0.675088 -1.223812 0.814763 H 0.118653 -2.862460 1.207240 H -0.750416 -1.369827 1.824005 Methylamine-30water-NPT-pos-1_09521 FINAL SINGLE POINT ENERGY -95.741818798813 Magnitude (Debye) : 1.33276 N 1.129385 -1.818242 2.839625 H 1.264620 -0.862194 3.140999 H 0.664390 -2.348142 3.594747 C 0.249142 -1.838925 1.618231 H 0.659716 -1.251546 0.821245 H 0.109183 -2.865890 1.199740 H -0.774749 -1.383163 1.835111 Methylamine-30water-NPT-pos-1_09522 FINAL SINGLE POINT ENERGY -95.741674934727 Magnitude (Debye) : 1.31542 N 1.126715 -1.813841 2.833109 H 1.292043 -0.854511 3.154875 H 0.663654 -2.316124 3.572283 C 0.242842 -1.845123 1.618136 H 0.650425 -1.274972 0.825642 H 0.101704 -2.862534 1.199551 H -0.787629 -1.403932 1.846254 Methylamine-30water-NPT-pos-1_09523 FINAL SINGLE POINT ENERGY -95.741160696474 Magnitude (Debye) : 1.31945 N 1.123701 -1.809341 2.825838 H 1.314662 -0.850530 3.166198 H 0.661687 -2.285523 3.552094 C 0.235598 -1.851524 1.619100 H 0.648412 -1.290553 0.824169 H 0.096307 -2.855114 1.206610 H -0.788369 -1.431396 1.856706 Methylamine-30water-NPT-pos-1_09524 FINAL SINGLE POINT ENERGY -95.741132523719 Magnitude (Debye) : 1.33996 N 1.120832 -1.804251 2.817575 H 1.331084 -0.852481 3.172156 H 0.654056 -2.262148 3.542124 C 0.227638 -1.857869 1.621157 H 0.652969 -1.297421 0.816271 H 0.092943 -2.848152 1.219683 H -0.779192 -1.463375 1.866303 Methylamine-30water-NPT-pos-1_09525 FINAL SINGLE POINT ENERGY -95.741366806983 Magnitude (Debye) : 1.36818 N 1.118385 -1.798486 2.808382 H 1.340458 -0.859923 3.171079 H 0.639155 -2.248421 3.545582 C 0.219563 -1.863737 1.624023 H 0.661383 -1.297519 0.804872 H 0.091568 -2.846887 1.236711 H -0.765236 -1.496453 1.875540 Methylamine-30water-NPT-pos-1_09526 FINAL SINGLE POINT ENERGY -95.740478094455 Magnitude (Debye) : 1.39418 N 1.116276 -1.792455 2.798756 H 1.342656 -0.869787 3.162700 H 0.619959 -2.242026 3.558388 C 0.212206 -1.868770 1.627210 H 0.669928 -1.294262 0.794509 H 0.092330 -2.855411 1.255594 H -0.753952 -1.526506 1.885529 Methylamine-30water-NPT-pos-1_09527 FINAL SINGLE POINT ENERGY -95.738817462835 Magnitude (Debye) : 1.41035 N 1.114183 -1.786852 2.789380 H 1.338299 -0.877039 3.148053 H 0.601949 -2.238314 3.572564 C 0.206348 -1.872880 1.630182 H 0.675087 -1.291014 0.789193 H 0.095634 -2.874636 1.275072 H -0.752846 -1.549848 1.897500 Methylamine-30water-NPT-pos-1_09528 FINAL SINGLE POINT ENERGY -95.738263357313 Magnitude (Debye) : 1.41395 N 1.111777 -1.782343 2.780804 H 1.328509 -0.876210 3.128895 H 0.590036 -2.233227 3.581008 C 0.202355 -1.876255 1.632536 H 0.674330 -1.290180 0.791208 H 0.101973 -2.901576 1.295033 H -0.765590 -1.564741 1.911773 Methylamine-30water-NPT-pos-1_09529 FINAL SINGLE POINT ENERGY -95.739373050018 Magnitude (Debye) : 1.40672 N 1.108868 -1.779305 2.773356 H 1.314301 -0.863856 3.106670 H 0.587074 -2.224515 3.579744 C 0.199981 -1.879219 1.634132 H 0.666447 -1.292837 0.800741 H 0.111588 -2.930665 1.316010 H -0.789568 -1.572062 1.927000 Methylamine-30water-NPT-pos-1_09530 FINAL SINGLE POINT ENERGY -95.740868252087 Magnitude (Debye) : 1.39305 N 1.105467 -1.777659 2.767176 H 1.296046 -0.840759 3.081667 H 0.593554 -2.211891 3.568394 C 0.198530 -1.882134 1.635123 H 0.651632 -1.298620 0.815849 H 0.124248 -2.956007 1.338424 H -0.817707 -1.574408 1.940648 Methylamine-30water-NPT-pos-1_09531 FINAL SINGLE POINT ENERGY -95.741134393125 Magnitude (Debye) : 1.37905 N 1.101791 -1.776873 2.762207 H 1.273578 -0.811819 3.053234 H 0.607587 -2.196970 3.550236 C 0.197193 -1.885371 1.635882 H 0.631432 -1.305754 0.832659 H 0.139242 -2.973161 1.362115 H -0.842383 -1.574674 1.950202 Methylamine-30water-NPT-pos-1_09532 FINAL SINGLE POINT ENERGY -95.739820699759 Magnitude (Debye) : 1.37191 N 1.098223 -1.776137 2.758142 H 1.246789 -0.783670 3.020798 H 0.625081 -2.183119 3.532035 C 0.195274 -1.889282 1.636880 H 0.608379 -1.311424 0.846016 H 0.155503 -2.980042 1.386222 H -0.858002 -1.575199 1.954010 Methylamine-30water-NPT-pos-1_09533 FINAL SINGLE POINT ENERGY -95.738634559883 Magnitude (Debye) : 1.37846 N 1.095215 -1.774611 2.754472 H 1.216079 -0.762009 2.984689 H 0.640794 -2.174572 3.522477 C 0.192312 -1.894105 1.638538 H 0.585156 -1.312813 0.851042 H 0.171783 -2.977230 1.409250 H -0.861802 -1.577505 1.951545 Methylamine-30water-NPT-pos-1_09534 FINAL SINGLE POINT ENERGY -95.739364553059 Magnitude (Debye) : 1.40223 N 1.093098 -1.771700 2.750774 H 1.182409 -0.749983 2.946357 H 0.651031 -2.174132 3.527772 C 0.188166 -1.899825 1.641027 H 0.563465 -1.308717 0.845374 H 0.186855 -2.967938 1.429220 H -0.853905 -1.582250 1.943370 Methylamine-30water-NPT-pos-1_09535 FINAL SINGLE POINT ENERGY -95.740506385981 Magnitude (Debye) : 1.44082 N 1.091892 -1.767287 2.747061 H 1.147121 -0.747545 2.908179 H 0.656268 -2.180750 3.546831 C 0.183044 -1.906119 1.644157 H 0.543473 -1.300588 0.830529 H 0.199703 -2.957516 1.443900 H -0.837298 -1.589203 1.931056 Methylamine-30water-NPT-pos-1_09536 FINAL SINGLE POINT ENERGY -95.739307251287 Magnitude (Debye) : 1.48542 N 1.091378 -1.761717 2.743757 H 1.111708 -0.751463 2.873051 H 0.660366 -2.190014 3.571985 C 0.177456 -1.912505 1.647434 H 0.524371 -1.291923 0.811019 H 0.209677 -2.952062 1.451219 H -0.817759 -1.597220 1.917046 Methylamine-30water-NPT-pos-1_09537 FINAL SINGLE POINT ENERGY -95.736224592061 Magnitude (Debye) : 1.52413 N 1.091298 -1.755573 2.741336 H 1.077554 -0.756147 2.843845 H 0.667498 -2.196942 3.594241 C 0.172088 -1.918644 1.650253 H 0.505331 -1.286598 0.792105 H 0.216495 -2.955984 1.449844 H -0.803093 -1.604465 1.904306 Methylamine-30water-NPT-pos-1_09538 FINAL SINGLE POINT ENERGY -95.734361726092 Magnitude (Debye) : 1.54732 N 1.091476 -1.749401 2.740075 H 1.045716 -0.755747 2.822844 H 0.680236 -2.198030 3.607164 C 0.167584 -1.924544 1.652077 H 0.486068 -1.287522 0.778009 H 0.220061 -2.969714 1.439715 H -0.800668 -1.609209 1.895524 Methylamine-30water-NPT-pos-1_09539 FINAL SINGLE POINT ENERGY -95.735493436728 Magnitude (Debye) : 1.55067 N 1.091822 -1.743470 2.739980 H 1.016944 -0.747129 2.811357 H 0.699175 -2.191893 3.608080 C 0.164237 -1.930496 1.652580 H 0.466894 -1.296048 0.771112 H 0.220287 -2.989536 1.422185 H -0.813541 -1.611112 1.892060 Methylamine-30water-NPT-pos-1_09540 FINAL SINGLE POINT ENERGY -95.738021296930 Magnitude (Debye) : 1.53535 N 1.092292 -1.737643 2.740786 H 0.991946 -0.731665 2.809672 H 0.723080 -2.179357 3.598247 C 0.161817 -1.936852 1.651733 H 0.448593 -1.311842 0.771752 H 0.217120 -3.009679 1.399660 H -0.838411 -1.611872 1.893505 Methylamine-30water-NPT-pos-1_09541 FINAL SINGLE POINT ENERGY -95.739252683632 Magnitude (Debye) : 1.50768 N 1.092878 -1.731446 2.741969 H 0.971538 -0.714110 2.817217 H 0.749105 -2.163461 3.582855 C 0.159740 -1.943885 1.649782 H 0.432279 -1.332943 0.778225 H 0.210704 -3.024808 1.374989 H -0.867773 -1.614400 1.898286 Methylamine-30water-NPT-pos-1_09542 FINAL SINGLE POINT ENERGY -95.738747112830 Magnitude (Debye) : 1.47777 N 1.093610 -1.724286 2.742803 H 0.956445 -0.699804 2.832759 H 0.773342 -2.149073 3.570276 C 0.157369 -1.951774 1.647185 H 0.419274 -1.355983 0.786993 H 0.201494 -3.031565 1.350919 H -0.893774 -1.621429 1.904589 Methylamine-30water-NPT-pos-1_09543 FINAL SINGLE POINT ENERGY -95.738734685467 Magnitude (Debye) : 1.45622 N 1.094513 -1.715712 2.742590 H 0.946972 -0.692398 2.854624 H 0.792301 -2.141184 3.568811 C 0.154216 -1.960587 1.644503 H 0.410862 -1.376807 0.793463 H 0.190279 -3.029153 1.329686 H -0.910624 -1.634674 1.910923 Methylamine-30water-NPT-pos-1_09544 FINAL SINGLE POINT ENERGY -95.740709403286 Magnitude (Debye) : 1.45079 N 1.095507 -1.705690 2.741072 H 0.942783 -0.692811 2.880971 H 0.804964 -2.141946 3.581046 C 0.150022 -1.970203 1.642247 H 0.407856 -1.391729 0.793690 H 0.178131 -3.019417 1.312711 H -0.915344 -1.654612 1.916308 Methylamine-30water-NPT-pos-1_09545 FINAL SINGLE POINT ENERGY -95.742878778449 Magnitude (Debye) : 1.46356 N 1.096402 -1.694705 2.738589 H 0.942845 -0.699101 2.910101 H 0.813259 -2.149309 3.601448 C 0.144812 -1.980232 1.640709 H 0.410052 -1.399034 0.786455 H 0.166331 -3.006578 1.300420 H -0.907857 -1.680526 1.920347 Methylamine-30water-NPT-pos-1_09546 FINAL SINGLE POINT ENERGY -95.742963462759 Magnitude (Debye) : 1.48931 N 1.097020 -1.683561 2.735770 H 0.945584 -0.707076 2.940701 H 0.820280 -2.159039 3.620589 C 0.138924 -1.990033 1.639877 H 0.416022 -1.399625 0.774067 H 0.156287 -2.996413 1.292266 H -0.891072 -1.710594 1.923329 Methylamine-30water-NPT-pos-1_09547 FINAL SINGLE POINT ENERGY -95.741040380240 Magnitude (Debye) : 1.51730 N 1.097284 -1.673078 2.733155 H 0.949241 -0.711864 2.971850 H 0.828539 -2.167371 3.630419 C 0.132992 -1.998914 1.639494 H 0.423471 -1.396260 0.761063 H 0.149444 -2.994535 1.287189 H -0.870898 -1.742073 1.926336 Methylamine-30water-NPT-pos-1_09548 FINAL SINGLE POINT ENERGY -95.739066474357 Magnitude (Debye) : 1.53612 N 1.097203 -1.663827 2.731044 H 0.952353 -0.710253 3.002650 H 0.839384 -2.172242 3.626566 C 0.127849 -2.006415 1.639176 H 0.429910 -1.392152 0.752064 H 0.147137 -3.004008 1.284483 H -0.855456 -1.771803 1.931139 Methylamine-30water-NPT-pos-1_09549 FINAL SINGLE POINT ENERGY -95.738813682872 Magnitude (Debye) : 1.53818 N 1.096830 -1.655983 2.729522 H 0.954102 -0.702472 3.031660 H 0.853027 -2.173550 3.608653 C 0.124275 -2.012453 1.638538 H 0.433205 -1.389917 0.750266 H 0.150384 -3.023744 1.284511 H -0.852343 -1.797185 1.939497 Methylamine-30water-NPT-pos-1_09550 FINAL SINGLE POINT ENERGY -95.739940093339 Magnitude (Debye) : 1.52117 N 1.096229 -1.649329 2.728475 H 0.954263 -0.691858 3.056781 H 0.868663 -2.173208 3.580162 C 0.122632 -2.017233 1.637371 H 0.431888 -1.391040 0.756804 H 0.159667 -3.049091 1.288601 H -0.864367 -1.817277 1.951874 Methylamine-30water-NPT-pos-1_09551 FINAL SINGLE POINT ENERGY -95.740493645099 Magnitude (Debye) : 1.48761 N 1.095477 -1.643405 2.727572 H 0.952858 -0.682822 3.075812 H 0.884649 -2.175086 3.548030 C 0.122687 -2.021064 1.635776 H 0.425323 -1.395628 0.770592 H 0.174869 -3.074032 1.298251 H -0.887523 -1.832973 1.966707 Methylamine-30water-NPT-pos-1_09552 FINAL SINGLE POINT ENERGY -95.739863827843 Magnitude (Debye) : 1.44471 N 1.094661 -1.637690 2.726322 H 0.949815 -0.678833 3.087220 H 0.899011 -2.184178 3.520965 C 0.123822 -2.024271 1.634162 H 0.413764 -1.402331 0.788394 H 0.195383 -3.093283 1.314381 H -0.913658 -1.846058 1.981151 Methylamine-30water-NPT-pos-1_09553 FINAL SINGLE POINT ENERGY -95.739484922737 Magnitude (Debye) : 1.40327 N 1.093820 -1.631871 2.724324 H 0.944782 -0.681305 3.090684 H 0.910478 -2.204020 3.505327 C 0.125364 -2.027166 1.633126 H 0.398278 -1.408516 0.805259 H 0.220296 -3.103484 1.336960 H -0.934692 -1.858199 1.992449 Methylamine-30water-NPT-pos-1_09554 FINAL SINGLE POINT ENERGY -95.740078528201 Magnitude (Debye) : 1.37459 N 1.092912 -1.626096 2.721561 H 0.937081 -0.689207 3.087324 H 0.919367 -2.233465 3.500924 C 0.126805 -2.030001 1.633294 H 0.380348 -1.411047 0.815764 H 0.248568 -3.103658 1.364968 H -0.945044 -1.870523 1.998783 Methylamine-30water-NPT-pos-1_09555 FINAL SINGLE POINT ENERGY -95.740904477448 Magnitude (Debye) : 1.36658 N 1.091855 -1.620970 2.718358 H 0.925747 -0.699264 3.079571 H 0.927179 -2.266601 3.501780 C 0.127893 -2.032848 1.635113 H 0.361184 -1.407846 0.816175 H 0.279191 -3.095271 1.396515 H -0.942293 -1.883594 1.999527 Methylamine-30water-NPT-pos-1_09556 FINAL SINGLE POINT ENERGY -95.741348125818 Magnitude (Debye) : 1.38068 N 1.090608 -1.617240 2.715089 H 0.909722 -0.707031 3.070595 H 0.935424 -2.296083 3.500831 C 0.128665 -2.035488 1.638658 H 0.341220 -1.399403 0.806423 H 0.311363 -3.081957 1.429066 H -0.927202 -1.897507 1.995254 Methylamine-30water-NPT-pos-1_09557 FINAL SINGLE POINT ENERGY -95.741266723573 Magnitude (Debye) : 1.41087 N 1.089205 -1.615422 2.712017 H 0.888252 -0.709112 3.063233 H 0.944926 -2.316176 3.493318 C 0.129426 -2.037465 1.643598 H 0.320297 -1.388819 0.790097 H 0.344570 -3.068672 1.459797 H -0.903697 -1.911975 1.987707 Methylamine-30water-NPT-pos-1_09558 FINAL SINGLE POINT ENERGY -95.740691991572 Magnitude (Debye) : 1.44606 N 1.087717 -1.615546 2.709302 H 0.861426 -0.705488 3.058925 H 0.955740 -2.324061 3.477762 C 0.130693 -2.038326 1.649327 H 0.298307 -1.380275 0.772470 H 0.378437 -3.060046 1.486085 H -0.878666 -1.926440 1.979692 Methylamine-30water-NPT-pos-1_09559 FINAL SINGLE POINT ENERGY -95.739835868171 Magnitude (Debye) : 1.47483 N 1.086206 -1.617120 2.707016 H 0.830474 -0.699832 3.057487 H 0.967296 -2.320224 3.455942 C 0.133105 -2.037896 1.655150 H 0.275606 -1.377335 0.758359 H 0.412283 -3.058400 1.505956 H -0.860671 -1.940332 1.974582 Methylamine-30water-NPT-pos-1_09560 FINAL SINGLE POINT ENERGY -95.739122415516 Magnitude (Debye) : 1.48950 N 1.084711 -1.619283 2.705088 H 0.797465 -0.697368 3.057845 H 0.978599 -2.308578 3.432719 C 0.137180 -2.036365 1.660475 H 0.253020 -1.382013 0.750932 H 0.444680 -3.062789 1.518291 H -0.856569 -1.953488 1.975155 Methylamine-30water-NPT-pos-1_09561 FINAL SINGLE POINT ENERGY -95.738701986893 Magnitude (Debye) : 1.48757 N 1.083257 -1.621037 2.703255 H 0.764659 -0.702282 3.058922 H 0.988461 -2.295917 3.415312 C 0.142984 -2.034200 1.664971 H 0.231636 -1.394485 0.751291 H 0.473512 -3.069868 1.522738 H -0.867330 -1.966441 1.982234 Methylamine-30water-NPT-pos-1_09562 FINAL SINGLE POINT ENERGY -95.738637857444 Magnitude (Debye) : 1.47206 N 1.081866 -1.621539 2.701198 H 0.733854 -0.716219 3.060196 H 0.995919 -2.289406 3.410718 C 0.150035 -2.031991 1.668629 H 0.212581 -1.413115 0.758393 H 0.496522 -3.075708 1.519516 H -0.887263 -1.980143 1.994454 Methylamine-30water-NPT-pos-1_09563 FINAL SINGLE POINT ENERGY -95.738695644671 Magnitude (Debye) : 1.45168 N 1.080551 -1.620464 2.698845 H 0.705930 -0.737890 3.061951 H 1.000732 -2.292141 3.421212 C 0.157568 -2.030369 1.671689 H 0.196828 -1.434655 0.769154 H 0.511936 -3.077298 1.509238 H -0.907643 -1.995401 2.009352 Methylamine-30water-NPT-pos-1_09564 FINAL SINGLE POINT ENERGY -95.737947069886 Magnitude (Debye) : 1.43885 N 1.079338 -1.618147 2.696535 H 0.680641 -0.763452 3.065300 H 1.003471 -2.301028 3.442180 C 0.164846 -2.029928 1.674524 H 0.185028 -1.454780 0.779021 H 0.518883 -3.073296 1.492778 H -0.920736 -2.012566 2.024543 Methylamine-30water-NPT-pos-1_09565 FINAL SINGLE POINT ENERGY -95.736648059761 Magnitude (Debye) : 1.44488 N 1.078285 -1.615289 2.694811 H 0.656784 -0.787673 3.071872 H 1.005058 -2.309812 3.465314 C 0.171304 -2.031113 1.677479 H 0.177405 -1.469195 0.783476 H 0.517575 -3.064229 1.471146 H -0.921669 -2.031556 2.038264 Methylamine-30water-NPT-pos-1_09566 FINAL SINGLE POINT ENERGY -95.736386582427 Magnitude (Debye) : 1.47509 N 1.077462 -1.612536 2.694155 H 0.632966 -0.805953 3.083040 H 1.006364 -2.313151 3.483093 C 0.176584 -2.034083 1.680687 H 0.173788 -1.475125 0.780303 H 0.509299 -3.052335 1.445336 H -0.908748 -2.051987 2.049481 Methylamine-30water-NPT-pos-1_09567 FINAL SINGLE POINT ENERGY -95.737632606596 Magnitude (Debye) : 1.52623 N 1.076889 -1.610199 2.694907 H 0.608743 -0.816455 3.098904 H 1.008051 -2.308425 3.490970 C 0.180536 -2.038652 1.683948 H 0.173755 -1.472285 0.771077 H 0.496233 -3.041030 1.416194 H -0.883348 -2.073307 2.057937 Methylamine-30water-NPT-pos-1_09568 FINAL SINGLE POINT ENERGY -95.739048603906 Magnitude (Debye) : 1.58689 N 1.076496 -1.608201 2.697270 H 0.585257 -0.820687 3.117828 H 1.010552 -2.295958 3.487833 C 0.183247 -2.044390 1.686781 H 0.176748 -1.462514 0.760434 H 0.481035 -3.033876 1.384401 H -0.849842 -2.094911 2.064256 Methylamine-30water-NPT-pos-1_09569 FINAL SINGLE POINT ENERGY -95.739074325642 Magnitude (Debye) : 1.64180 N 1.076146 -1.606183 2.701258 H 0.564729 -0.822076 3.136987 H 1.014067 -2.278850 3.475995 C 0.185086 -2.050819 1.688585 H 0.182071 -1.448571 0.753826 H 0.466254 -3.033179 1.350706 H -0.815367 -2.116300 2.070034 Methylamine-30water-NPT-pos-1_09570 FINAL SINGLE POINT ENERGY -95.737695729840 Magnitude (Debye) : 1.67796 N 1.075706 -1.603656 2.706634 H 0.549357 -0.823955 3.153445 H 1.018571 -2.262664 3.460934 C 0.186653 -2.057577 1.688784 H 0.188869 -1.433057 0.755567 H 0.453835 -3.038921 1.316297 H -0.788549 -2.137228 2.077576 Methylamine-30water-NPT-pos-1_09571 FINAL SINGLE POINT ENERGY -95.736798673525 Magnitude (Debye) : 1.68912 N 1.075090 -1.600161 2.712927 H 0.540436 -0.828265 3.165055 H 1.023890 -2.254247 3.449961 C 0.188532 -2.064485 1.686978 H 0.196141 -1.417817 0.767881 H 0.444927 -3.048789 1.282963 H -0.776314 -2.157668 2.088806 Methylamine-30water-NPT-pos-1_09572 FINAL SINGLE POINT ENERGY -95.737878031529 Magnitude (Debye) : 1.67602 N 1.074273 -1.595508 2.719655 H 0.537903 -0.835100 3.170990 H 1.029883 -2.258728 3.448784 C 0.190952 -2.071528 1.683125 H 0.202818 -1.403647 0.790648 H 0.440024 -3.059272 1.252850 H -0.780051 -2.177500 2.103683 Methylamine-30water-NPT-pos-1_09573 FINAL SINGLE POINT ENERGY -95.739436157250 Magnitude (Debye) : 1.64486 N 1.073288 -1.590022 2.726599 H 0.540192 -0.842736 3.171954 H 1.036577 -2.275928 3.457608 C 0.193685 -2.078807 1.677620 H 0.207862 -1.390138 0.821493 H 0.439234 -3.066999 1.227941 H -0.794894 -2.196238 2.119678 Methylamine-30water-NPT-pos-1_09574 FINAL SINGLE POINT ENERGY -95.739099669130 Magnitude (Debye) : 1.60605 N 1.072226 -1.584528 2.733811 H 0.544432 -0.848054 3.170029 H 1.044028 -2.300127 3.471248 C 0.196271 -2.086459 1.671187 H 0.210373 -1.375713 0.856229 H 0.442545 -3.069672 1.209570 H -0.812989 -2.213185 2.132995 Methylamine-30water-NPT-pos-1_09575 FINAL SINGLE POINT ENERGY -95.737158990737 Magnitude (Debye) : 1.57178 N 1.071205 -1.580011 2.741387 H 0.547235 -0.847637 3.167946 H 1.052074 -2.323558 3.483106 C 0.198290 -2.094555 1.664676 H 0.209669 -1.358130 0.889886 H 0.450015 -3.066522 1.198103 H -0.827168 -2.227784 2.140189 Methylamine-30water-NPT-pos-1_09576 FINAL SINGLE POINT ENERGY -95.735862847692 Magnitude (Debye) : 1.55182 N 1.070284 -1.577238 2.749345 H 0.546139 -0.839627 3.167798 H 1.060296 -2.339771 3.488468 C 0.199478 -2.102983 1.658843 H 0.205327 -1.335711 0.918359 H 0.461896 -3.058423 1.192827 H -0.832721 -2.239850 2.139062 Methylamine-30water-NPT-pos-1_09577 FINAL SINGLE POINT ENERGY -95.736302847956 Magnitude (Debye) : 1.55015 N 1.069384 -1.576525 2.757644 H 0.540909 -0.825327 3.169948 H 1.068112 -2.345170 3.485601 C 0.199753 -2.111346 1.654190 H 0.197219 -1.308858 0.939889 H 0.478690 -3.047670 1.192025 H -0.827792 -2.249644 2.128922 Methylamine-30water-NPT-pos-1_09578 FINAL SINGLE POINT ENERGY -95.737452053660 Magnitude (Debye) : 1.56400 N 1.068293 -1.577711 2.766177 H 0.533512 -0.808933 3.173103 H 1.074888 -2.339486 3.475811 C 0.199212 -2.118979 1.650913 H 0.185578 -1.280571 0.955229 H 0.501079 -3.037299 1.193352 H -0.813364 -2.257878 2.110603 Methylamine-30water-NPT-pos-1_09579 FINAL SINGLE POINT ENERGY -95.737681501878 Magnitude (Debye) : 1.58503 N 1.066759 -1.580275 2.774705 H 0.526823 -0.795534 3.175388 H 1.080035 -2.325970 3.463303 C 0.198163 -2.125135 1.648929 H 0.171040 -1.255390 0.966440 H 0.529619 -3.029838 1.194539 H -0.793282 -2.265723 2.086449 Methylamine-30water-NPT-pos-1_09580 FINAL SINGLE POINT ENERGY -95.736529853920 Magnitude (Debye) : 1.60250 N 1.064584 -1.583506 2.782795 H 0.523243 -0.789030 3.175394 H 1.083092 -2.311083 3.454712 C 0.197163 -2.129239 1.647946 H 0.154595 -1.237642 0.975507 H 0.564213 -3.025931 1.194228 H -0.774019 -2.274806 2.060102 Methylamine-30water-NPT-pos-1_09581 FINAL SINGLE POINT ENERGY -95.735785025265 Magnitude (Debye) : 1.60754 N 1.061677 -1.586735 2.789915 H 0.523876 -0.790951 3.172727 H 1.083747 -2.302428 3.457192 C 0.196955 -2.131050 1.647563 H 0.137430 -1.230139 0.983573 H 0.603658 -3.023813 1.192392 H -0.763271 -2.287060 2.035726 Methylamine-30water-NPT-pos-1_09582 FINAL SINGLE POINT ENERGY -95.737378546634 Magnitude (Debye) : 1.59584 N 1.058088 -1.589689 2.795704 H 0.528177 -0.800056 3.168174 H 1.081706 -2.304266 3.474409 C 0.198192 -2.130680 1.647459 H 0.120722 -1.233580 0.990737 H 0.645666 -3.020153 1.190051 H -0.766479 -2.304217 2.016400 Methylamine-30water-NPT-pos-1_09583 FINAL SINGLE POINT ENERGY -95.739887095449 Magnitude (Debye) : 1.56789 N 1.054003 -1.592720 2.800191 H 0.533987 -0.812551 3.163612 H 1.076544 -2.314215 3.503499 C 0.201086 -2.128546 1.647577 H 0.105415 -1.246449 0.996115 H 0.687397 -3.011590 1.188553 H -0.783033 -2.327013 2.002646 Methylamine-30water-NPT-pos-1_09584 FINAL SINGLE POINT ENERGY -95.740751719981 Magnitude (Debye) : 1.52849 N 1.049674 -1.596571 2.803693 H 0.538182 -0.823179 3.161482 H 1.067834 -2.325459 3.536944 C 0.205345 -2.125272 1.648143 H 0.092058 -1.265274 0.998006 H 0.726176 -2.995957 1.188934 H -0.806200 -2.354766 1.992684 Methylamine-30water-NPT-pos-1_09585 FINAL SINGLE POINT ENERGY -95.740233375582 Magnitude (Debye) : 1.48656 N 1.045288 -1.601884 2.806588 H 0.538152 -0.827499 3.163727 H 1.055400 -2.331418 3.566918 C 0.210439 -2.121554 1.649518 H 0.080753 -1.285391 0.994315 H 0.760072 -2.972852 1.191554 H -0.826983 -2.385741 1.984040 Methylamine-30water-NPT-pos-1_09586 FINAL SINGLE POINT ENERGY -95.740146926458 Magnitude (Debye) : 1.45309 N 1.040848 -1.608846 2.809228 H 0.533456 -0.824438 3.170599 H 1.039401 -2.328323 3.587946 C 0.215856 -2.117971 1.652028 H 0.071288 -1.302365 0.983436 H 0.788275 -2.943716 1.195961 H -0.837819 -2.417873 1.974812 Methylamine-30water-NPT-pos-1_09587 FINAL SINGLE POINT ENERGY -95.741151908352 Magnitude (Debye) : 1.43693 N 1.036158 -1.617121 2.811915 H 0.526152 -0.816839 3.180379 H 1.020254 -2.315720 3.597696 C 0.221194 -2.114826 1.655820 H 0.063466 -1.313673 0.965450 H 0.811225 -2.911554 1.200921 H -0.834155 -2.449313 1.964055 Methylamine-30water-NPT-pos-1_09588 FINAL SINGLE POINT ENERGY -95.742335402446 Magnitude (Debye) : 1.44093 N 1.030947 -1.626006 2.814826 H 0.519464 -0.809426 3.190294 H 0.998494 -2.296301 3.597171 C 0.226163 -2.112090 1.660781 H 0.057398 -1.319500 0.942801 H 0.830465 -2.880312 1.204617 H -0.814704 -2.478749 1.951721 Methylamine-30water-NPT-pos-1_09589 FINAL SINGLE POINT ENERGY -95.742493069385 Magnitude (Debye) : 1.46093 N 1.025002 -1.634638 2.817920 H 0.516169 -0.806251 3.197701 H 0.974593 -2.275567 3.590732 C 0.230633 -2.109508 1.666544 H 0.053492 -1.321983 0.919737 H 0.848081 -2.853839 1.205120 H -0.781381 -2.505663 1.938534 Methylamine-30water-NPT-pos-1_09590 FINAL SINGLE POINT ENERGY -95.741427344430 Magnitude (Debye) : 1.48767 N 1.018262 -1.642186 2.820942 H 0.517703 -0.809213 3.200843 H 0.948764 -2.260785 3.585289 C 0.234730 -2.106795 1.672550 H 0.052181 -1.323709 0.900914 H 0.865777 -2.834642 1.201085 H -0.739221 -2.530613 1.925897 Methylamine-30water-NPT-pos-1_09591 FINAL SINGLE POINT ENERGY -95.740243800917 Magnitude (Debye) : 1.51055 N 1.010840 -1.648087 2.823614 H 0.523902 -0.817608 3.199202 H 0.920945 -2.258258 3.587277 C 0.238894 -2.103777 1.678133 H 0.053634 -1.326543 0.890122 H 0.884048 -2.823064 1.192355 H -0.695899 -2.555441 1.915715 Methylamine-30water-NPT-pos-1_09592 FINAL SINGLE POINT ENERGY -95.739756934843 Magnitude (Debye) : 1.52130 N 1.002992 -1.652311 2.825939 H 0.533087 -0.828263 3.193614 H 0.891246 -2.269631 3.598106 C 0.243768 -2.100444 1.682625 H 0.057593 -1.331123 0.889546 H 0.902045 -2.817431 1.180042 H -0.659910 -2.582866 1.909909 Methylamine-30water-NPT-pos-1_09593 FINAL SINGLE POINT ENERGY -95.739600412878 Magnitude (Debye) : 1.51579 N 0.995031 -1.655384 2.828290 H 0.542479 -0.836240 3.186082 H 0.860487 -2.290887 3.612886 C 0.249863 -2.097011 1.685521 H 0.063306 -1.336720 0.899461 H 0.918168 -2.815024 1.166040 H -0.636998 -2.614866 1.909534 Methylamine-30water-NPT-pos-1_09594 FINAL SINGLE POINT ENERGY -95.739187435581 Magnitude (Debye) : 1.49423 N 0.987243 -1.658071 2.831176 H 0.549174 -0.836524 3.179024 H 0.830142 -2.315274 3.624205 C 0.257255 -2.093991 1.686610 H 0.069527 -1.341287 0.918174 H 0.930873 -2.813133 1.152362 H -0.627104 -2.650623 1.914058 Methylamine-30water-NPT-pos-1_09595 FINAL SINGLE POINT ENERGY -95.738497027086 Magnitude (Debye) : 1.46106 N 0.979810 -1.660956 2.835032 H 0.551555 -0.826658 3.174028 H 0.801797 -2.336618 3.626292 C 0.265594 -2.092138 1.686001 H 0.074611 -1.341697 0.942286 H 0.939242 -2.809737 1.140605 H -0.625156 -2.686275 1.921559 Methylamine-30water-NPT-pos-1_09596 FINAL SINGLE POINT ENERGY -95.738059096712 Magnitude (Debye) : 1.42435 N 0.972759 -1.664200 2.840155 H 0.550156 -0.808603 3.170989 H 0.776679 -2.350944 3.616760 C 0.274376 -2.092209 1.684017 H 0.076794 -1.334514 0.967599 H 0.943250 -2.803774 1.131623 H -0.624673 -2.716800 1.929623 Methylamine-30water-NPT-pos-1_09597 FINAL SINGLE POINT ENERGY -95.738334103646 Magnitude (Debye) : 1.39416 N 0.966020 -1.667559 2.846655 H 0.547083 -0.787858 3.168499 H 0.755327 -2.356989 3.596797 C 0.283123 -2.094674 1.681009 H 0.074686 -1.317502 0.990770 H 0.943846 -2.795199 1.125347 H -0.620586 -2.737991 1.936101 Methylamine-30water-NPT-pos-1_09598 FINAL SINGLE POINT ENERGY -95.738965094661 Magnitude (Debye) : 1.37991 N 0.959539 -1.670560 2.854385 H 0.544628 -0.770669 3.164952 H 0.737336 -2.356426 3.570925 C 0.291426 -2.099497 1.677200 H 0.067847 -1.291314 1.010857 H 0.942896 -2.784906 1.120719 H -0.610232 -2.747434 1.939464 Methylamine-30water-NPT-pos-1_09599 FINAL SINGLE POINT ENERGY -95.739023347266 Magnitude (Debye) : 1.38684 N 0.953365 -1.672662 2.862912 H 0.544252 -0.761631 3.159378 H 0.721209 -2.353774 3.546403 C 0.298951 -2.106110 1.672666 H 0.057023 -1.259887 1.029360 H 0.942958 -2.774502 1.115843 H -0.593419 -2.744803 1.938933 Methylamine-30water-NPT-pos-1_09600 FINAL SINGLE POINT ENERGY -95.738511083560 Magnitude (Debye) : 1.41306 N 0.947650 -1.673448 2.871640 H 0.546174 -0.762465 3.151743 H 0.704701 -2.354968 3.531299 C 0.305497 -2.113582 1.667415 H 0.043843 -1.229021 1.048705 H 0.946736 -2.765779 1.108472 H -0.572337 -2.731938 1.934535 Methylamine-30water-NPT-pos-1_09601 FINAL SINGLE POINT ENERGY -95.738044280169 Magnitude (Debye) : 1.45031 N 0.942572 -1.672909 2.880081 H 0.549269 -0.771563 3.142976 H 0.686076 -2.363710 3.530666 C 0.311109 -2.120878 1.661453 H 0.030260 -1.204302 1.070652 H 0.956181 -2.759873 1.096875 H -0.551424 -2.712766 1.927131 Methylamine-30water-NPT-pos-1_09602 FINAL SINGLE POINT ENERGY -95.737259909318 Magnitude (Debye) : 1.48808 N 0.938237 -1.671658 2.888078 H 0.551177 -0.784132 3.134817 H 0.665524 -2.378061 3.543471 C 0.316135 -2.127100 1.654784 H 0.018073 -1.189634 1.095547 H 0.971572 -2.756520 1.080705 H -0.536716 -2.692746 1.918249 Methylamine-30water-NPT-pos-1_09603 FINAL SINGLE POINT ENERGY -95.736147728424 Magnitude (Debye) : 1.51818 N 0.934656 -1.670751 2.895747 H 0.548893 -0.793549 3.129328 H 0.645034 -2.391609 3.563994 C 0.321108 -2.131676 1.647435 H 0.008612 -1.186545 1.122278 H 0.991255 -2.754024 1.061289 H -0.533843 -2.677340 1.909482 Methylamine-30water-NPT-pos-1_09604 FINAL SINGLE POINT ENERGY -95.735875822713 Magnitude (Debye) : 1.53700 N 0.931765 -1.671146 2.903279 H 0.540162 -0.794592 3.127940 H 0.626990 -2.397694 3.585774 C 0.326443 -2.134511 1.639551 H 0.002519 -1.193971 1.148513 H 1.012283 -2.750034 1.041081 H -0.544807 -2.669752 1.901479 Methylamine-30water-NPT-pos-1_09605 FINAL SINGLE POINT ENERGY -95.736320474031 Magnitude (Debye) : 1.54516 N 0.929399 -1.673246 2.910836 H 0.525082 -0.787000 3.130549 H 0.613038 -2.392306 3.604213 C 0.332198 -2.136001 1.631479 H -0.000416 -1.208324 1.171046 H 1.031512 -2.742524 1.022738 H -0.566097 -2.669755 1.893394 Methylamine-30water-NPT-pos-1_09606 FINAL SINGLE POINT ENERGY -95.736235243484 Magnitude (Debye) : 1.54660 N 0.927305 -1.676822 2.918498 H 0.506342 -0.775674 3.135581 H 0.603631 -2.374909 3.617396 C 0.338136 -2.136843 1.623727 H -0.001241 -1.224040 1.186300 H 1.046553 -2.730438 1.008332 H -0.590409 -2.674769 1.883481 Methylamine-30water-NPT-pos-1_09607 FINAL SINGLE POINT ENERGY -95.735496149202 Magnitude (Debye) : 1.54759 N 0.925240 -1.681251 2.926187 H 0.487815 -0.767264 3.140921 H 0.597915 -2.348321 3.626196 C 0.343922 -2.137734 1.616836 H -0.001429 -1.235084 1.191168 H 1.056344 -2.713912 0.998886 H -0.610073 -2.681793 1.870133 Methylamine-30water-NPT-pos-1_09608 FINAL SINGLE POINT ENERGY -95.735043272581 Magnitude (Debye) : 1.55430 N 0.923076 -1.685799 2.933616 H 0.472964 -0.766773 3.144754 H 0.593778 -2.318166 3.634085 C 0.349222 -2.139062 1.611238 H -0.001969 -1.237444 1.184150 H 1.061382 -2.694233 0.994185 H -0.619364 -2.688569 1.852485 Methylamine-30water-NPT-pos-1_09609 FINAL SINGLE POINT ENERGY -95.735605528155 Magnitude (Debye) : 1.56935 N 0.920821 -1.689827 2.940334 H 0.463931 -0.775995 3.145942 H 0.588361 -2.291411 3.646068 C 0.353696 -2.140731 1.607174 H -0.002513 -1.231188 1.166182 H 1.063640 -2.673588 0.992848 H -0.615332 -2.693930 1.830523 Methylamine-30water-NPT-pos-1_09610 FINAL SINGLE POINT ENERGY -95.737104524718 Magnitude (Debye) : 1.59013 N 0.918553 -1.693026 2.945924 H 0.461146 -0.793222 3.144129 H 0.579402 -2.273499 3.665870 C 0.357046 -2.142225 1.604684 H -0.001442 -1.220127 1.140398 H 1.066093 -2.654573 0.992729 H -0.597956 -2.697870 1.804984 Methylamine-30water-NPT-pos-1_09611 FINAL SINGLE POINT ENERGY -95.738329254312 Magnitude (Debye) : 1.61047 N 0.916311 -1.695593 2.950248 H 0.463223 -0.813516 3.139759 H 0.566823 -2.265621 3.692618 C 0.359176 -2.142856 1.603632 H 0.003214 -1.209497 1.110996 H 1.071750 -2.639416 0.991765 H -0.570187 -2.701641 1.777231 Methylamine-30water-NPT-pos-1_09612 FINAL SINGLE POINT ENERGY -95.738069224935 Magnitude (Debye) : 1.62369 N 0.914067 -1.698155 2.953475 H 0.467326 -0.829767 3.133946 H 0.552818 -2.264924 3.720674 C 0.360352 -2.142006 1.603729 H 0.012871 -1.203757 1.082067 H 1.082417 -2.629173 0.989038 H -0.537762 -2.707834 1.749058 Methylamine-30water-NPT-pos-1_09613 FINAL SINGLE POINT ENERGY -95.737224245253 Magnitude (Debye) : 1.62525 N 0.911747 -1.701404 2.955902 H 0.470438 -0.835270 3.127982 H 0.540309 -2.267216 3.742937 C 0.361208 -2.139278 1.604578 H 0.027968 -1.205498 1.056867 H 1.097954 -2.623398 0.985367 H -0.508087 -2.719992 1.722308 Methylamine-30water-NPT-pos-1_09614 FINAL SINGLE POINT ENERGY -95.737720962147 Magnitude (Debye) : 1.61349 N 0.909203 -1.705679 2.957792 H 0.471316 -0.827461 3.122593 H 0.531469 -2.269204 3.753999 C 0.362501 -2.134605 1.605779 H 0.047916 -1.215171 1.037444 H 1.116564 -2.620580 0.982945 H -0.487415 -2.741098 1.698302 Methylamine-30water-NPT-pos-1_09615 FINAL SINGLE POINT ENERGY -95.739393153942 Magnitude (Debye) : 1.58851 N 0.906189 -1.710778 2.959301 H 0.471434 -0.809732 3.117605 H 0.527058 -2.269366 3.751555 C 0.364726 -2.128364 1.607057 H 0.071194 -1.231111 1.024434 H 1.135797 -2.618951 0.984347 H -0.477399 -2.771207 1.677487 Methylamine-30water-NPT-pos-1_09616 FINAL SINGLE POINT ENERGY -95.740164092582 Magnitude (Debye) : 1.55149 N 0.902467 -1.716093 2.960406 H 0.473798 -0.789199 3.112408 H 0.526276 -2.268157 3.736754 C 0.367971 -2.121384 1.608319 H 0.095539 -1.249698 1.016936 H 1.153518 -2.617132 0.991617 H -0.474413 -2.806443 1.659679 Methylamine-30water-NPT-pos-1_09617 FINAL SINGLE POINT ENERGY -95.738981944908 Magnitude (Debye) : 1.50571 N 0.897939 -1.720879 2.960864 H 0.481072 -0.772925 3.106604 H 0.526816 -2.268023 3.714110 C 0.372077 -2.114727 1.609629 H 0.118282 -1.265888 1.012652 H 1.168480 -2.614416 1.005738 H -0.472430 -2.840661 1.644603 Methylamine-30water-NPT-pos-1_09618 FINAL SINGLE POINT ENERGY -95.737272796445 Magnitude (Debye) : 1.45665 N 0.892705 -1.724458 2.960258 H 0.494528 -0.765498 3.100308 H 0.525326 -2.272895 3.690548 C 0.376847 -2.109365 1.611130 H 0.136928 -1.274548 1.008674 H 1.180541 -2.610795 1.026463 H -0.466236 -2.867948 1.632173 Methylamine-30water-NPT-pos-1_09619 FINAL SINGLE POINT ENERGY -95.737351199168 Magnitude (Debye) : 1.41034 N 0.887002 -1.726410 2.958201 H 0.513785 -0.768106 3.094169 H 0.518748 -2.286382 3.672634 C 0.382094 -2.105894 1.612910 H 0.149884 -1.272606 1.002996 H 1.190635 -2.606843 1.052359 H -0.452913 -2.884155 1.622477 Methylamine-30water-NPT-pos-1_09620 FINAL SINGLE POINT ENERGY -95.739151102114 Magnitude (Debye) : 1.37196 N 0.881057 -1.726804 2.954609 H 0.536900 -0.778270 3.089314 H 0.506280 -2.308887 3.662668 C 0.387641 -2.104371 1.614885 H 0.156956 -1.260721 0.995850 H 1.200558 -2.603501 1.081036 H -0.432076 -2.887452 1.615679 Methylamine-30water-NPT-pos-1_09621 FINAL SINGLE POINT ENERGY -95.740111901855 Magnitude (Debye) : 1.34483 N 0.875022 -1.726265 2.949802 H 0.560730 -0.790095 3.087246 H 0.490112 -2.336392 3.657544 C 0.393353 -2.104361 1.616791 H 0.159211 -1.242943 0.989568 H 1.212493 -2.601768 1.109593 H -0.405772 -2.878528 1.611911 Methylamine-30water-NPT-pos-1_09622 FINAL SINGLE POINT ENERGY -95.738981672686 Magnitude (Debye) : 1.32843 N 0.868993 -1.725722 2.944296 H 0.581809 -0.795966 3.089571 H 0.473959 -2.362586 3.651822 C 0.399239 -2.105139 1.618287 H 0.158394 -1.224682 0.987139 H 1.228241 -2.602305 1.135267 H -0.378367 -2.860704 1.611188 Methylamine-30water-NPT-pos-1_09623 FINAL SINGLE POINT ENERGY -95.737177477492 Magnitude (Debye) : 1.31815 N 0.863044 -1.725911 2.938597 H 0.597787 -0.790556 3.097390 H 0.461119 -2.381900 3.641273 C 0.405549 -2.105905 1.619041 H 0.156339 -1.210699 0.990779 H 1.248348 -2.605069 1.156064 H -0.356123 -2.839683 1.613334 Methylamine-30water-NPT-pos-1_09624 FINAL SINGLE POINT ENERGY -95.736412387818 Magnitude (Debye) : 1.30849 N 0.857203 -1.726976 2.933121 H 0.608439 -0.774868 3.110537 H 0.453422 -2.391169 3.624395 C 0.412715 -2.105999 1.618790 H 0.154586 -1.203969 1.001223 H 1.271611 -2.609219 1.171071 H -0.345662 -2.822087 1.617980 Methylamine-30water-NPT-pos-1_09625 FINAL SINGLE POINT ENERGY -95.736917462439 Magnitude (Debye) : 1.29569 N 0.851509 -1.728460 2.928175 H 0.615151 -0.755749 3.127407 H 0.450933 -2.390158 3.602556 C 0.421090 -2.105142 1.617356 H 0.154140 -1.205255 1.017567 H 1.295346 -2.613419 1.180296 H -0.350817 -2.812369 1.624608 Methylamine-30water-NPT-pos-1_09626 FINAL SINGLE POINT ENERGY -95.737324961927 Magnitude (Debye) : 1.27792 N 0.846087 -1.729615 2.923895 H 0.619569 -0.741421 3.145596 H 0.451954 -2.381606 3.579704 C 0.430664 -2.103611 1.614688 H 0.155314 -1.213016 1.037359 H 1.316277 -2.616350 1.184245 H -0.369830 -2.810175 1.632574 Methylamine-30water-NPT-pos-1_09627 FINAL SINGLE POINT ENERGY -95.736472701048 Magnitude (Debye) : 1.25563 N 0.841190 -1.729704 2.920226 H 0.622755 -0.737690 3.162708 H 0.453375 -2.370698 3.561639 C 0.441046 -2.102105 1.610888 H 0.157666 -1.223617 1.056900 H 1.331546 -2.617140 1.183527 H -0.396084 -2.811175 1.641036 Methylamine-30water-NPT-pos-1_09628 FINAL SINGLE POINT ENERGY -95.735340033873 Magnitude (Debye) : 1.23237 N 0.837118 -1.728252 2.917010 H 0.624974 -0.746408 3.176918 H 0.451859 -2.363146 3.554037 C 0.451689 -2.101406 1.606196 H 0.160177 -1.232144 1.071926 H 1.339454 -2.615593 1.178605 H -0.421586 -2.810230 1.648969 Methylamine-30water-NPT-pos-1_09629 FINAL SINGLE POINT ENERGY -95.735390415424 Magnitude (Debye) : 1.21405 N 0.834075 -1.725288 2.914188 H 0.625687 -0.765162 3.187340 H 0.445847 -2.361838 3.559173 C 0.462045 -2.102047 1.600908 H 0.161822 -1.234208 1.078869 H 1.339841 -2.612233 1.169666 H -0.439819 -2.803681 1.655281 Methylamine-30water-NPT-pos-1_09630 FINAL SINGLE POINT ENERGY -95.736113272521 Magnitude (Debye) : 1.20712 N 0.832085 -1.721468 2.911917 H 0.623610 -0.787547 3.194295 H 0.436718 -2.364919 3.574062 C 0.471589 -2.104104 1.595259 H 0.162385 -1.228178 1.076253 H 1.334119 -2.608226 1.156591 H -0.446858 -2.789987 1.658978 Methylamine-30water-NPT-pos-1_09631 FINAL SINGLE POINT ENERGY -95.736491201841 Magnitude (Debye) : 1.21593 N 0.831055 -1.717827 2.910460 H 0.616952 -0.804653 3.199167 H 0.427669 -2.367648 3.592384 C 0.479832 -2.107169 1.589365 H 0.162893 -1.216108 1.065182 H 1.324934 -2.605145 1.139042 H -0.441564 -2.769634 1.659295 Methylamine-30water-NPT-pos-1_09632 FINAL SINGLE POINT ENERGY -95.736944363985 Magnitude (Debye) : 1.24051 N 0.830881 -1.715273 2.910033 H 0.604169 -0.808951 3.203344 H 0.421715 -2.365660 3.607919 C 0.486428 -2.110512 1.583253 H 0.165213 -1.202448 1.048509 H 1.315384 -2.604527 1.116763 H -0.425632 -2.744953 1.655815 Methylamine-30water-NPT-pos-1_09633 FINAL SINGLE POINT ENERGY -95.737714963830 Magnitude (Debye) : 1.27625 N 0.831451 -1.714109 2.910781 H 0.585118 -0.799167 3.206576 H 0.420515 -2.356817 3.616697 C 0.491344 -2.113324 1.576896 H 0.171231 -1.191857 1.029502 H 1.307898 -2.607279 1.090093 H -0.403677 -2.719991 1.648556 Methylamine-30water-NPT-pos-1_09634 FINAL SINGLE POINT ENERGY -95.737968244898 Magnitude (Debye) : 1.31630 N 0.832634 -1.713935 2.912755 H 0.561521 -0.781077 3.206614 H 0.424067 -2.341659 3.617714 C 0.494957 -2.114894 1.570223 H 0.182240 -1.187652 1.010911 H 1.303334 -2.613245 1.060449 H -0.382827 -2.700080 1.637970 Methylamine-30water-NPT-pos-1_09635 FINAL SINGLE POINT ENERGY -95.737744098861 Magnitude (Debye) : 1.35413 N 0.834320 -1.713954 2.915793 H 0.536170 -0.763239 3.200673 H 0.430784 -2.323264 3.612989 C 0.497935 -2.114752 1.563143 H 0.198674 -1.191186 0.994532 H 1.300899 -2.621281 1.030356 H -0.370789 -2.690463 1.624766 Methylamine-30water-NPT-pos-1_09636 FINAL SINGLE POINT ENERGY -95.738114253977 Magnitude (Debye) : 1.38447 N 0.836467 -1.713321 2.919444 H 0.511759 -0.752628 3.186938 H 0.437877 -2.306620 3.607056 C 0.500856 -2.112829 1.555611 H 0.220041 -1.201722 0.981037 H 1.298886 -2.629823 1.002943 H -0.371990 -2.693800 1.609559 Methylamine-30water-NPT-pos-1_09637 FINAL SINGLE POINT ENERGY -95.739272106822 Magnitude (Debye) : 1.40383 N 0.839075 -1.711388 2.923059 H 0.490140 -0.752766 3.165124 H 0.442362 -2.296989 3.605212 C 0.503883 -2.109550 1.547701 H 0.244973 -1.216517 0.969891 H 1.295635 -2.637532 0.981200 H -0.384624 -2.708281 1.592666 Methylamine-30water-NPT-pos-1_09638 FINAL SINGLE POINT ENERGY -95.740309150255 Magnitude (Debye) : 1.41188 N 0.842086 -1.707918 2.926043 H 0.471933 -0.763403 3.136409 H 0.442792 -2.297247 3.610405 C 0.506798 -2.105712 1.539623 H 0.271434 -1.231178 0.959431 H 1.290252 -2.643706 0.967354 H -0.402057 -2.728536 1.574275 Methylamine-30water-NPT-pos-1_09639 FINAL SINGLE POINT ENERGY -95.740160233706 Magnitude (Debye) : 1.41278 N 0.845320 -1.703217 2.928072 H 0.456301 -0.780722 3.103148 H 0.440463 -2.306011 3.621000 C 0.509260 -2.102194 1.531686 H 0.297189 -1.240683 0.947378 H 1.282947 -2.648415 0.962511 H -0.416847 -2.748299 1.554722 Methylamine-30water-NPT-pos-1_09640 FINAL SINGLE POINT ENERGY -95.738890077819 Magnitude (Debye) : 1.41424 N 0.848540 -1.698018 2.929072 H 0.440982 -0.798109 3.068392 H 0.438628 -2.318671 3.631999 C 0.510977 -2.099661 1.524197 H 0.320480 -1.241254 0.931998 H 1.275091 -2.652461 0.966530 H -0.423540 -2.762412 1.534570 Methylamine-30water-NPT-pos-1_09641 FINAL SINGLE POINT ENERGY -95.737901938678 Magnitude (Debye) : 1.42416 N 0.851546 -1.693145 2.929076 H 0.423099 -0.808458 3.035135 H 0.440555 -2.330096 3.638173 C 0.511748 -2.098358 1.517353 H 0.340555 -1.232302 0.913384 H 1.268980 -2.657179 0.978150 H -0.419562 -2.767616 1.514543 Methylamine-30water-NPT-pos-1_09642 FINAL SINGLE POINT ENERGY -95.738177463043 Magnitude (Debye) : 1.44643 N 0.854152 -1.689094 2.928118 H 0.400979 -0.808036 3.005594 H 0.448175 -2.336626 3.636235 C 0.511502 -2.098090 1.511189 H 0.357662 -1.216801 0.893742 H 1.267308 -2.664044 0.995391 H -0.405250 -2.762762 1.495415 Methylamine-30water-NPT-pos-1_09643 FINAL SINGLE POINT ENERGY -95.738842346269 Magnitude (Debye) : 1.47845 N 0.856115 -1.685803 2.926173 H 0.375733 -0.798961 2.981105 H 0.461606 -2.336909 3.625571 C 0.510392 -2.098363 1.505621 H 0.372602 -1.199753 0.876332 H 1.272283 -2.674079 1.016226 H -0.383794 -2.748935 1.477878 Methylamine-30water-NPT-pos-1_09644 FINAL SINGLE POINT ENERGY -95.738346953571 Magnitude (Debye) : 1.51192 N 0.857175 -1.682751 2.923089 H 0.350764 -0.787427 2.962540 H 0.479198 -2.332115 3.608268 C 0.508897 -2.098576 1.500512 H 0.386285 -1.186101 0.864063 H 1.284648 -2.687242 1.039245 H -0.361114 -2.729498 1.462393 Methylamine-30water-NPT-pos-1_09645 FINAL SINGLE POINT ENERGY -95.736713563240 Magnitude (Debye) : 1.53649 N 0.857156 -1.679241 2.918574 H 0.329818 -0.779821 2.950547 H 0.497905 -2.325742 3.588720 C 0.507815 -2.098176 1.495732 H 0.399497 -1.179315 0.858586 H 1.303145 -2.702211 1.063901 H -0.345089 -2.709635 1.449070 Methylamine-30water-NPT-pos-1_09646 FINAL SINGLE POINT ENERGY -95.736070443786 Magnitude (Debye) : 1.54390 N 0.856016 -1.674657 2.912272 H 0.315409 -0.780133 2.945490 H 0.514213 -2.322528 3.572338 C 0.508030 -2.096816 1.491216 H 0.412804 -1.180743 0.859966 H 1.324815 -2.716807 1.090180 H -0.343055 -2.694543 1.437692 Methylamine-30water-NPT-pos-1_09647 FINAL SINGLE POINT ENERGY -95.737900762881 Magnitude (Debye) : 1.53018 N 0.853783 -1.668699 2.903963 H 0.308111 -0.789046 2.947385 H 0.525691 -2.325993 3.562957 C 0.510103 -2.094558 1.487000 H 0.426506 -1.189397 0.866634 H 1.345940 -2.728793 1.118036 H -0.357742 -2.686504 1.427994 Methylamine-30water-NPT-pos-1_09648 FINAL SINGLE POINT ENERGY -95.740286393004 Magnitude (Debye) : 1.49622 N 0.850494 -1.661584 2.893743 H 0.306359 -0.803848 2.955958 H 0.532247 -2.335897 3.560361 C 0.514008 -2.091944 1.483231 H 0.440633 -1.202050 0.875514 H 1.363095 -2.736602 1.146987 H -0.385151 -2.683457 1.419964 Methylamine-30water-NPT-pos-1_09649 FINAL SINGLE POINT ENERGY -95.740689467292 Magnitude (Debye) : 1.44792 N 0.846226 -1.654012 2.882025 H 0.306667 -0.818913 2.970798 H 0.535805 -2.348321 3.560546 C 0.519261 -2.089775 1.480146 H 0.455019 -1.213878 0.882491 H 1.373956 -2.739749 1.176006 H -0.417036 -2.680827 1.413818 Methylamine-30water-NPT-pos-1_09650 FINAL SINGLE POINT ENERGY -95.739779715039 Magnitude (Debye) : 1.39522 N 0.841139 -1.646869 2.869356 H 0.304749 -0.827499 2.991486 H 0.538818 -2.358262 3.558426 C 0.525216 -2.088744 1.478003 H 0.469484 -1.220090 0.883540 H 1.377787 -2.738979 1.203608 H -0.445043 -2.674304 1.409759 Methylamine-30water-NPT-pos-1_09651 FINAL SINGLE POINT ENERGY -95.739845196884 Magnitude (Debye) : 1.34902 N 0.835401 -1.640793 2.856259 H 0.297857 -0.825312 3.017368 H 0.543062 -2.362078 3.550252 C 0.531235 -2.089129 1.476933 H 0.484031 -1.218335 0.876382 H 1.375598 -2.736222 1.228027 H -0.463141 -2.661250 1.407813 Methylamine-30water-NPT-pos-1_09652 FINAL SINGLE POINT ENERGY -95.741035991021 Magnitude (Debye) : 1.31738 N 0.829056 -1.635876 2.843197 H 0.286852 -0.813532 3.046830 H 0.549185 -2.358560 3.534664 C 0.536746 -2.090663 1.476831 H 0.498928 -1.210210 0.861569 H 1.369930 -2.734319 1.247467 H -0.468301 -2.640893 1.407774 Methylamine-30water-NPT-pos-1_09653 FINAL SINGLE POINT ENERGY -95.741727170152 Magnitude (Debye) : 1.30250 N 0.822051 -1.631692 2.830568 H 0.275612 -0.797872 3.076933 H 0.556709 -2.349118 3.512853 C 0.541323 -2.092666 1.477366 H 0.514587 -1.200342 0.841961 H 1.364056 -2.736378 1.260424 H -0.460538 -2.614163 1.409197 Methylamine-30water-NPT-pos-1_09654 FINAL SINGLE POINT ENERGY -95.741017902130 Magnitude (Debye) : 1.29994 N 0.814397 -1.627578 2.818653 H 0.268483 -0.784804 3.104029 H 0.564250 -2.337506 3.488298 C 0.544821 -2.094331 1.478075 H 0.531386 -1.194001 0.821165 H 1.360619 -2.744722 1.266083 H -0.442972 -2.583528 1.411382 Methylamine-30water-NPT-pos-1_09655 FINAL SINGLE POINT ENERGY -95.739376593409 Magnitude (Debye) : 1.30054 N 0.806261 -1.622889 2.807589 H 0.268324 -0.778707 3.124772 H 0.569974 -2.328876 3.465844 C 0.547501 -2.094979 1.478461 H 0.549566 -1.195159 0.802196 H 1.360265 -2.759843 1.264623 H -0.421826 -2.552805 1.413381 Methylamine-30water-NPT-pos-1_09656 FINAL SINGLE POINT ENERGY -95.738102297798 Magnitude (Debye) : 1.29415 N 0.797950 -1.617226 2.797441 H 0.275815 -0.780845 3.136875 H 0.572392 -2.327691 3.449727 C 0.550005 -2.094196 1.478064 H 0.569217 -1.205641 0.786817 H 1.361303 -2.780126 1.257245 H -0.405577 -2.526571 1.414064 Methylamine-30water-NPT-pos-1_09657 FINAL SINGLE POINT ENERGY -95.738169362240 Magnitude (Debye) : 1.27302 N 0.789834 -1.610636 2.788331 H 0.289384 -0.789210 3.139590 H 0.571184 -2.335096 3.441168 C 0.553053 -2.091911 1.476518 H 0.590288 -1.224971 0.775310 H 1.360665 -2.802626 1.245866 H -0.402048 -2.508711 1.412357 Methylamine-30water-NPT-pos-1_09658 FINAL SINGLE POINT ENERGY -95.738698853665 Magnitude (Debye) : 1.23344 N 0.782303 -1.603680 2.780467 H 0.305386 -0.798657 3.134015 H 0.567302 -2.348044 3.437736 C 0.556973 -2.088457 1.473600 H 0.612611 -1.250520 0.766424 H 1.355323 -2.824275 1.232668 H -0.413972 -2.500496 1.407590 Methylamine-30water-NPT-pos-1_09659 FINAL SINGLE POINT ENERGY -95.738153787481 Magnitude (Debye) : 1.17751 N 0.775747 -1.597257 2.774025 H 0.318808 -0.801831 3.122869 H 0.562250 -2.361135 3.435212 C 0.561483 -2.084524 1.469274 H 0.635952 -1.277925 0.757516 H 1.343312 -2.842825 1.219713 H -0.437122 -2.499946 1.399669 Methylamine-30water-NPT-pos-1_09660 FINAL SINGLE POINT ENERGY -95.737144762414 Magnitude (Debye) : 1.11479 N 0.770469 -1.592205 2.769082 H 0.325162 -0.792158 3.109116 H 0.557258 -2.369249 3.429972 C 0.565899 -2.080924 1.463678 H 0.660081 -1.302060 0.745182 H 1.324184 -2.857317 1.208684 H -0.463350 -2.503241 1.388903 Methylamine-30water-NPT-pos-1_09661 FINAL SINGLE POINT ENERGY -95.737178809472 Magnitude (Debye) : 1.06017 N 0.766541 -1.588860 2.765662 H 0.323038 -0.768396 3.093799 H 0.552841 -2.369205 3.420326 C 0.569494 -2.078282 1.457039 H 0.684745 -1.318749 0.726680 H 1.299055 -2.868199 1.200722 H -0.484873 -2.506519 1.375717 Methylamine-30water-NPT-pos-1_09662 FINAL SINGLE POINT ENERGY -95.737973068144 Magnitude (Debye) : 1.02830 N 0.763775 -1.586880 2.763751 H 0.314811 -0.736237 3.075431 H 0.548668 -2.360459 3.406908 C 0.571695 -2.076815 1.449514 H 0.709509 -1.326561 0.701668 H 1.270390 -2.877204 1.196339 H -0.496520 -2.506798 1.360490 Methylamine-30water-NPT-pos-1_09663 FINAL SINGLE POINT ENERGY -95.738439398729 Magnitude (Debye) : 1.02892 N 0.761886 -1.585481 2.763164 H 0.304612 -0.704726 3.051757 H 0.543572 -2.345266 3.392591 C 0.572166 -2.076299 1.441120 H 0.733602 -1.327264 0.672820 H 1.241509 -2.886918 1.195450 H -0.496161 -2.502167 1.343529 Methylamine-30water-NPT-pos-1_09664 FINAL SINGLE POINT ENERGY -95.738590726216 Magnitude (Debye) : 1.06429 N 0.760654 -1.583787 2.763466 H 0.296054 -0.681724 3.021535 H 0.535718 -2.328157 3.381872 C 0.570843 -2.076249 1.431773 H 0.756035 -1.324541 0.644657 H 1.215780 -2.899945 1.197581 H -0.484524 -2.491754 1.325084 Methylamine-30water-NPT-pos-1_09665 FINAL SINGLE POINT ENERGY -95.739376422735 Magnitude (Debye) : 1.12798 N 0.759982 -1.581122 2.764059 H 0.291182 -0.671602 2.985067 H 0.523096 -2.314106 3.379256 C 0.567969 -2.076162 1.421396 H 0.775930 -1.322190 0.621692 H 1.195599 -2.917739 1.202234 H -0.465039 -2.475731 1.305322 Methylamine-30water-NPT-pos-1_09666 FINAL SINGLE POINT ENERGY -95.740862768068 Magnitude (Debye) : 1.20624 N 0.759857 -1.577274 2.764405 H 0.290221 -0.674596 2.944010 H 0.504463 -2.305499 3.386717 C 0.564121 -2.075701 1.410010 H 0.792826 -1.322935 0.607106 H 1.181638 -2.939677 1.209153 H -0.443704 -2.455351 1.284255 Methylamine-30water-NPT-pos-1_09667 FINAL SINGLE POINT ENERGY -95.741652027193 Magnitude (Debye) : 1.28307 N 0.760295 -1.572641 2.764197 H 0.291518 -0.686755 2.900951 H 0.480162 -2.300308 3.402124 C 0.560144 -2.074771 1.397788 H 0.806866 -1.327917 0.602171 H 1.172818 -2.963105 1.218281 H -0.428399 -2.432793 1.261677 Methylamine-30water-NPT-pos-1_09668 FINAL SINGLE POINT ENERGY -95.741155697039 Magnitude (Debye) : 1.34614 N 0.761330 -1.568087 2.763355 H 0.291777 -0.700588 2.858800 H 0.452002 -2.293591 3.420412 C 0.556901 -2.073526 1.385090 H 0.818853 -1.336543 0.606093 H 1.166966 -2.984383 1.229485 H -0.426586 -2.410363 1.237327 Methylamine-30water-NPT-pos-1_09669 FINAL SINGLE POINT ENERGY -95.740615510207 Magnitude (Debye) : 1.38970 N 0.762988 -1.564546 2.761910 H 0.287251 -0.707609 2.819981 H 0.422364 -2.280556 3.436206 C 0.554884 -2.072374 1.372428 H 0.830220 -1.346542 0.616100 H 1.161653 -3.000199 1.242312 H -0.441490 -2.389161 1.211367 Methylamine-30water-NPT-pos-1_09670 FINAL SINGLE POINT ENERGY -95.740864359839 Magnitude (Debye) : 1.41488 N 0.765166 -1.562541 2.759913 H 0.276213 -0.703090 2.785833 H 0.393292 -2.258528 3.445693 C 0.553973 -2.071904 1.360379 H 0.842848 -1.354372 0.627943 H 1.154870 -3.008535 1.255938 H -0.469797 -2.368425 1.184804 Methylamine-30water-NPT-pos-1_09671 FINAL SINGLE POINT ENERGY -95.741052858492 Magnitude (Debye) : 1.42892 N 0.767542 -1.561908 2.757350 H 0.260767 -0.689172 2.756838 H 0.365941 -2.227508 3.447346 C 0.553582 -2.072659 1.349478 H 0.858615 -1.356359 0.637165 H 1.145484 -3.009181 1.269248 H -0.503568 -2.346374 1.159285 Methylamine-30water-NPT-pos-1_09672 FINAL SINGLE POINT ENERGY -95.740416706802 Magnitude (Debye) : 1.44247 N 0.769687 -1.561978 2.754083 H 0.245723 -0.672581 2.733232 H 0.340300 -2.189970 3.441997 C 0.553019 -2.074846 1.340082 H 0.878616 -1.350551 0.641041 H 1.133478 -3.003880 1.280980 H -0.534198 -2.321483 1.136471 Methylamine-30water-NPT-pos-1_09673 FINAL SINGLE POINT ENERGY -95.739151175008 Magnitude (Debye) : 1.46497 N 0.771257 -1.561945 2.749844 H 0.235985 -0.660005 2.715161 H 0.315163 -2.150245 3.432505 C 0.551759 -2.078162 1.332270 H 0.902477 -1.338157 0.639942 H 1.119960 -2.996143 1.289891 H -0.555086 -2.293100 1.117571 Methylamine-30water-NPT-pos-1_09674 FINAL SINGLE POINT ENERGY -95.738126321414 Magnitude (Debye) : 1.50033 N 0.772076 -1.561140 2.744317 H 0.234863 -0.655356 2.702469 H 0.288565 -2.113312 3.422723 C 0.549536 -2.081873 1.325885 H 0.928411 -1.323158 0.636777 H 1.106791 -2.990528 1.294923 H -0.562551 -2.261449 1.103192 Methylamine-30water-NPT-pos-1_09675 FINAL SINGLE POINT ENERGY -95.738290688861 Magnitude (Debye) : 1.54512 N 0.772101 -1.559225 2.737288 H 0.243524 -0.658988 2.694541 H 0.258982 -2.083057 3.415603 C 0.546362 -2.085112 1.320679 H 0.954032 -1.310450 0.635138 H 1.095754 -2.991216 1.295346 H -0.555998 -2.227437 1.093316 Methylamine-30water-NPT-pos-1_09676 FINAL SINGLE POINT ENERGY -95.739302182016 Magnitude (Debye) : 1.59023 N 0.771321 -1.556301 2.728795 H 0.260929 -0.667690 2.690307 H 0.226771 -2.060882 3.411347 C 0.542553 -2.087199 1.316456 H 0.977242 -1.304089 0.637734 H 1.087463 -3.000212 1.290847 H -0.538004 -2.192444 1.087284 Methylamine-30water-NPT-pos-1_09677 FINAL SINGLE POINT ENERGY -95.739602656720 Magnitude (Debye) : 1.62446 N 0.769744 -1.552891 2.719150 H 0.284091 -0.675102 2.688422 H 0.194504 -2.045812 3.407339 C 0.538753 -2.087845 1.313135 H 0.996787 -1.306393 0.645710 H 1.080774 -3.016339 1.281555 H -0.514381 -2.158092 1.083760 Methylamine-30water-NPT-pos-1_09678 FINAL SINGLE POINT ENERGY -95.738865319773 Magnitude (Debye) : 1.63872 N 0.767417 -1.549747 2.708807 H 0.309050 -0.673341 2.687564 H 0.165770 -2.035780 3.399907 C 0.535832 -2.087151 1.310768 H 1.012509 -1.317672 0.658527 H 1.073228 -3.035924 1.268051 H -0.493545 -2.125914 1.080826 Methylamine-30water-NPT-pos-1_09679 FINAL SINGLE POINT ENERGY -95.738883099209 Magnitude (Debye) : 1.62843 N 0.764397 -1.547487 2.698203 H 0.332917 -0.656755 2.686754 H 0.143607 -2.028781 3.386216 C 0.534587 -2.085491 1.309484 H 1.025416 -1.336247 0.674057 H 1.062117 -3.054571 1.251338 H -0.483992 -2.096971 1.076481 Methylamine-30water-NPT-pos-1_09680 FINAL SINGLE POINT ENERGY -95.740447078686 Magnitude (Debye) : 1.59317 N 0.760674 -1.546241 2.687667 H 0.355737 -0.626086 2.685440 H 0.129516 -2.023457 3.365286 C 0.535313 -2.083364 1.309400 H 1.037572 -1.358720 0.688833 H 1.045399 -3.068762 1.232746 H -0.489919 -2.071697 1.069604 Methylamine-30water-NPT-pos-1_09681 FINAL SINGLE POINT ENERGY -95.741847218019 Magnitude (Debye) : 1.53571 N 0.756226 -1.545608 2.677384 H 0.379916 -0.588568 2.683300 H 0.123084 -2.019329 3.338276 C 0.537581 -2.081227 1.310513 H 1.051612 -1.380743 0.698699 H 1.022148 -3.076737 1.213781 H -0.508490 -2.050132 1.060597 Methylamine-30water-NPT-pos-1_09682 FINAL SINGLE POINT ENERGY -95.741762183864 Magnitude (Debye) : 1.46266 N 0.751167 -1.544931 2.667395 H 0.407900 -0.553722 2.680076 H 0.121983 -2.016906 3.308358 C 0.540486 -2.079329 1.312648 H 1.069710 -1.398529 0.700130 H 0.992638 -3.078742 1.195932 H -0.531935 -2.032213 1.050957 Methylamine-30water-NPT-pos-1_09683 FINAL SINGLE POINT ENERGY -95.740760134050 Magnitude (Debye) : 1.38483 N 0.745803 -1.543591 2.657616 H 0.440679 -0.529298 2.675567 H 0.122445 -2.017474 3.280045 C 0.543130 -2.077573 1.315427 H 1.092248 -1.410610 0.691845 H 0.958207 -3.076878 1.180478 H -0.551915 -2.017782 1.042280 Methylamine-30water-NPT-pos-1_09684 FINAL SINGLE POINT ENERGY -95.740018626571 Magnitude (Debye) : 1.31482 N 0.740537 -1.541194 2.647931 H 0.477585 -0.519413 2.669683 H 0.120598 -2.022293 3.257723 C 0.544929 -2.075530 1.318281 H 1.117239 -1.418430 0.675540 H 0.920919 -3.074554 1.168345 H -0.562359 -2.006477 1.035617 Methylamine-30water-NPT-pos-1_09685 FINAL SINGLE POINT ENERGY -95.739988484436 Magnitude (Debye) : 1.26282 N 0.735702 -1.537725 2.638338 H 0.516671 -0.523922 2.662518 H 0.114415 -2.031263 3.243669 C 0.545661 -2.072648 1.320555 H 1.141161 -1.425196 0.655011 H 0.883029 -3.075442 1.160109 H -0.560359 -1.997667 1.031279 Methylamine-30water-NPT-pos-1_09686 FINAL SINGLE POINT ENERGY -95.739883127024 Magnitude (Debye) : 1.23292 N 0.731445 -1.533641 2.629042 H 0.555212 -0.538125 2.654422 H 0.104838 -2.042089 3.237016 C 0.545394 -2.068537 1.321649 H 1.160463 -1.434141 0.634520 H 0.846417 -3.082026 1.156188 H -0.546201 -1.990465 1.028841 Methylamine-30water-NPT-pos-1_09687 FINAL SINGLE POINT ENERGY -95.738779003394 Magnitude (Debye) : 1.22172 N 0.727771 -1.529808 2.620396 H 0.590306 -0.553115 2.646032 H 0.094892 -2.050959 3.234707 C 0.544417 -2.063169 1.321111 H 1.172705 -1.447425 0.617518 H 0.812265 -3.094422 1.157073 H -0.523219 -1.983761 1.027173 Methylamine-30water-NPT-pos-1_09688 FINAL SINGLE POINT ENERGY -95.737351541206 Magnitude (Debye) : 1.22008 N 0.724629 -1.527194 2.612773 H 0.619709 -0.558517 2.638174 H 0.087743 -2.054141 3.233427 C 0.543171 -2.056901 1.318704 H 1.177111 -1.465765 0.605993 H 0.781143 -3.110305 1.163342 H -0.497486 -1.976294 1.024499 Methylamine-30water-NPT-pos-1_09689 FINAL SINGLE POINT ENERGY -95.737041693941 Magnitude (Debye) : 1.21779 N 0.721986 -1.526337 2.606464 H 0.642562 -0.548587 2.631562 H 0.085225 -2.049253 3.231044 C 0.542131 -2.050358 1.314433 H 1.174743 -1.488407 0.600179 H 0.753300 -3.125996 1.175421 H -0.476772 -1.966803 1.018668 Methylamine-30water-NPT-pos-1_09690 FINAL SINGLE POINT ENERGY -95.737716165728 Magnitude (Debye) : 1.20793 N 0.719877 -1.526980 2.601612 H 0.659215 -0.526794 2.626540 H 0.087229 -2.035838 3.227217 C 0.541586 -2.044254 1.308534 H 1.168466 -1.513253 0.598451 H 0.728833 -3.137840 1.193294 H -0.468037 -1.954281 1.007840 Methylamine-30water-NPT-pos-1_09691 FINAL SINGLE POINT ENERGY -95.738320043446 Magnitude (Debye) : 1.18810 N 0.718469 -1.528271 2.598163 H 0.670385 -0.502840 2.623081 H 0.091704 -2.015403 3.223448 C 0.541391 -2.039227 1.301404 H 1.162557 -1.537184 0.597547 H 0.707699 -3.143189 1.216342 H -0.473982 -1.938295 0.991493 Methylamine-30water-NPT-pos-1_09692 FINAL SINGLE POINT ENERGY -95.738718182565 Magnitude (Debye) : 1.16136 N 0.718032 -1.529256 2.595855 H 0.676685 -0.486208 2.620964 H 0.095208 -1.990947 3.222607 C 0.540911 -2.035702 1.293477 H 1.161654 -1.556866 0.593533 H 0.689698 -3.140931 1.243351 H -0.491455 -1.919168 0.970913 Methylamine-30water-NPT-pos-1_09693 FINAL SINGLE POINT ENERGY -95.739738272542 Magnitude (Debye) : 1.13722 N 0.718836 -1.529220 2.594307 H 0.678672 -0.482459 2.619883 H 0.094250 -1.965812 3.227616 C 0.539337 -2.033769 1.285107 H 1.168954 -1.570089 0.583750 H 0.674520 -3.131727 1.272637 H -0.513431 -1.897852 0.948604 Methylamine-30water-NPT-pos-1_09694 FINAL SINGLE POINT ENERGY -95.741502252929 Magnitude (Debye) : 1.12884 N 0.720988 -1.527871 2.593193 H 0.676959 -0.492301 2.619503 H 0.087229 -1.942179 3.239451 C 0.536088 -2.033132 1.276455 H 1.184524 -1.576905 0.568714 H 0.661842 -3.118029 1.302247 H -0.532417 -1.875613 0.927233 Methylamine-30water-NPT-pos-1_09695 FINAL SINGLE POINT ENERGY -95.742615103688 Magnitude (Debye) : 1.14648 N 0.724342 -1.525404 2.592387 H 0.672202 -0.511606 2.619497 H 0.075589 -1.920364 3.255912 C 0.531002 -2.033199 1.267502 H 1.205290 -1.579471 0.552121 H 0.651383 -3.103691 1.330214 H -0.542723 -1.853714 0.908904 Methylamine-30water-NPT-pos-1_09696 FINAL SINGLE POINT ENERGY -95.742130822130 Magnitude (Debye) : 1.19190 N 0.728567 -1.522422 2.591945 H 0.664984 -0.531977 2.619584 H 0.062967 -1.899572 3.272507 C 0.524267 -2.033313 1.258199 H 1.226728 -1.580778 0.538901 H 0.642872 -3.092924 1.354781 H -0.541348 -1.833195 0.894868 Methylamine-30water-NPT-pos-1_09697 FINAL SINGLE POINT ENERGY -95.741203489560 Magnitude (Debye) : 1.25773 N 0.733296 -1.519693 2.591988 H 0.655710 -0.543143 2.619507 H 0.053181 -1.879132 3.284597 C 0.516299 -2.032992 1.248607 H 1.244740 -1.583424 0.533154 H 0.635928 -3.088720 1.374478 H -0.528222 -1.814695 0.885424 Methylamine-30water-NPT-pos-1_09698 FINAL SINGLE POINT ENERGY -95.741356105517 Magnitude (Debye) : 1.33099 N 0.738242 -1.517723 2.592590 H 0.644769 -0.538324 2.618917 H 0.048670 -1.859148 3.289080 C 0.507679 -2.032092 1.238990 H 1.256753 -1.589020 0.537071 H 0.629941 -3.091544 1.388037 H -0.506341 -1.798258 0.879841 Methylamine-30water-NPT-pos-1_09699 FINAL SINGLE POINT ENERGY -95.741738921597 Magnitude (Debye) : 1.39825 N 0.743209 -1.516393 2.593730 H 0.632995 -0.519128 2.617278 H 0.049853 -1.840562 3.285142 C 0.499109 -2.030817 1.229830 H 1.262144 -1.598028 0.550642 H 0.624057 -3.099276 1.394340 H -0.481718 -1.783165 0.876332 Methylamine-30water-NPT-pos-1_09700 FINAL SINGLE POINT ENERGY -95.740776627331 Magnitude (Debye) : 1.45005 N 0.748103 -1.515069 2.595245 H 0.621828 -0.494093 2.614000 H 0.055098 -1.824962 3.274339 C 0.491329 -2.029608 1.221770 H 1.262326 -1.609783 0.571749 H 0.617293 -3.108407 1.392545 H -0.462452 -1.767951 0.872338 Methylamine-30water-NPT-pos-1_09701 FINAL SINGLE POINT ENERGY -95.739170946845 Magnitude (Debye) : 1.48275 N 0.752928 -1.513017 2.596833 H 0.612887 -0.472899 2.608690 H 0.061155 -1.814281 3.260151 C 0.484875 -2.028947 1.215486 H 1.260560 -1.622597 0.596503 H 0.608702 -3.115549 1.382312 H -0.455846 -1.750987 0.865506 Methylamine-30water-NPT-pos-1_09702 FINAL SINGLE POINT ENERGY -95.738783725414 Magnitude (Debye) : 1.49707 N 0.757758 -1.509717 2.598104 H 0.607448 -0.462327 2.601257 H 0.064281 -1.810296 3.246818 C 0.479785 -2.029136 1.211479 H 1.261184 -1.634132 0.620035 H 0.597515 -3.118524 1.363973 H -0.464253 -1.731650 0.855164 Methylamine-30water-NPT-pos-1_09703 FINAL SINGLE POINT ENERGY -95.740096791386 Magnitude (Debye) : 1.49649 N 0.762621 -1.505004 2.598731 H 0.606156 -0.464975 2.591879 H 0.062122 -1.813882 3.237446 C 0.475577 -2.030145 1.209915 H 1.267926 -1.642231 0.637960 H 0.583256 -3.116894 1.338541 H -0.483392 -1.711062 0.842944 Methylamine-30water-NPT-pos-1_09704 FINAL SINGLE POINT ENERGY -95.741770883459 Magnitude (Debye) : 1.48713 N 0.767402 -1.499129 2.598581 H 0.608871 -0.479061 2.580919 H 0.055356 -1.824363 3.232479 C 0.471653 -2.031585 1.210590 H 1.281751 -1.645975 0.648050 H 0.565815 -3.112004 1.307589 H -0.505167 -1.691487 0.831788 Methylamine-30water-NPT-pos-1_09705 FINAL SINGLE POINT ENERGY -95.741995185587 Magnitude (Debye) : 1.47719 N 0.771860 -1.492768 2.597736 H 0.614601 -0.498497 2.568822 H 0.047503 -1.839536 3.229902 C 0.467708 -2.032842 1.213037 H 1.299946 -1.646165 0.650887 H 0.545456 -3.106547 1.273005 H -0.521757 -1.675117 0.824470 Methylamine-30water-NPT-pos-1_09706 FINAL SINGLE POINT ENERGY -95.740620117983 Magnitude (Debye) : 1.47402 N 0.775752 -1.486901 2.596395 H 0.621620 -0.513892 2.555998 H 0.043031 -1.856394 3.226904 C 0.463802 -2.033286 1.216699 H 1.317434 -1.644742 0.648934 H 0.522727 -3.103517 1.236716 H -0.527926 -1.663287 0.822772 Methylamine-30water-NPT-pos-1_09707 FINAL SINGLE POINT ENERGY -95.739611707231 Magnitude (Debye) : 1.48070 N 0.778928 -1.482486 2.594761 H 0.628056 -0.516172 2.542791 H 0.045364 -1.872032 3.221469 C 0.460233 -2.032502 1.221084 H 1.329081 -1.643793 0.645017 H 0.498332 -3.104769 1.200519 H -0.521708 -1.656186 0.827251 Methylamine-30water-NPT-pos-1_09708 FINAL SINGLE POINT ENERGY -95.739986501878 Magnitude (Debye) : 1.49485 N 0.781341 -1.479981 2.592962 H 0.632875 -0.502513 2.529697 H 0.055773 -1.884313 3.213177 C 0.457398 -2.030432 1.225836 H 1.331346 -1.644852 0.641270 H 0.473070 -3.109951 1.166117 H -0.504461 -1.652800 0.837207 Methylamine-30water-NPT-pos-1_09709 FINAL SINGLE POINT ENERGY -95.740020692500 Magnitude (Debye) : 1.51032 N 0.783029 -1.479122 2.590996 H 0.636301 -0.478830 2.517625 H 0.073080 -1.892273 3.203387 C 0.455724 -2.027375 1.230756 H 1.322982 -1.648610 0.638666 H 0.447848 -3.116629 1.135249 H -0.480765 -1.650921 0.850712 Methylamine-30water-NPT-pos-1_09710 FINAL SINGLE POINT ENERGY -95.738311788819 Magnitude (Debye) : 1.51957 N 0.784150 -1.479207 2.588732 H 0.639191 -0.455421 2.507753 H 0.093932 -1.896298 3.195058 C 0.455602 -2.023866 1.235784 H 1.305200 -1.654848 0.636882 H 0.423680 -3.121483 1.109693 H -0.457794 -1.647375 0.864850 Methylamine-30water-NPT-pos-1_09711 FINAL SINGLE POINT ENERGY -95.736177648154 Magnitude (Debye) : 1.51572 N 0.784971 -1.479513 2.585971 H 0.642280 -0.441270 2.501114 H 0.113787 -1.897867 3.192039 C 0.457249 -2.020489 1.240961 H 1.281510 -1.662457 0.634306 H 0.401578 -3.121670 1.091085 H -0.443269 -1.638854 0.876549 Methylamine-30water-NPT-pos-1_09712 FINAL SINGLE POINT ENERGY -95.735897076713 Magnitude (Debye) : 1.49426 N 0.785769 -1.479561 2.582563 H 0.645897 -0.441241 2.498310 H 0.128759 -1.898627 3.197555 C 0.460472 -2.017666 1.246320 H 1.257065 -1.669635 0.628307 H 0.382373 -3.115693 1.080681 H -0.441789 -1.623468 0.884023 Methylamine-30water-NPT-pos-1_09713 FINAL SINGLE POINT ENERGY -95.737624075255 Magnitude (Debye) : 1.45520 N 0.786706 -1.479261 2.578549 H 0.649953 -0.455366 2.499417 H 0.137641 -1.899110 3.212318 C 0.464584 -2.015490 1.251777 H 1.237152 -1.674421 0.616116 H 0.366574 -3.103764 1.079166 H -0.452065 -1.602022 0.887799 Methylamine-30water-NPT-pos-1_09714 FINAL SINGLE POINT ENERGY -95.739255503442 Magnitude (Debye) : 1.40595 N 0.787788 -1.478962 2.574226 H 0.653967 -0.478775 2.504007 H 0.142436 -1.898278 3.233767 C 0.468688 -2.013696 1.257074 H 1.225034 -1.675587 0.596402 H 0.354308 -3.087845 1.086550 H -0.468032 -1.577650 0.890126 Methylamine-30water-NPT-pos-1_09715 FINAL SINGLE POINT ENERGY -95.739155603434 Magnitude (Debye) : 1.36050 N 0.788977 -1.479366 2.570074 H 0.657128 -0.502279 2.511278 H 0.146829 -1.894396 3.257275 C 0.472099 -2.011763 1.261796 H 1.220528 -1.673344 0.570644 H 0.345359 -3.071394 1.102164 H -0.482460 -1.554244 0.893495 Methylamine-30water-NPT-pos-1_09716 FINAL SINGLE POINT ENERGY -95.738314717480 Magnitude (Debye) : 1.33293 N 0.790297 -1.481240 2.566596 H 0.658590 -0.515211 2.520355 H 0.154109 -1.886288 3.278191 C 0.474511 -2.009090 1.265457 H 1.220644 -1.669220 0.542930 H 0.339289 -3.058611 1.124795 H -0.489723 -1.535125 0.899623 Methylamine-30water-NPT-pos-1_09717 FINAL SINGLE POINT ENERGY -95.738782622275 Magnitude (Debye) : 1.33022 N 0.791851 -1.484928 2.564186 H 0.658168 -0.511525 2.530663 H 0.165907 -1.874012 3.293342 C 0.475907 -2.005217 1.267624 H 1.221586 -1.665269 0.518282 H 0.335651 -3.052995 1.152966 H -0.486904 -1.522413 0.909152 Methylamine-30water-NPT-pos-1_09718 FINAL SINGLE POINT ENERGY -95.740243112918 Magnitude (Debye) : 1.34943 N 0.793784 -1.490011 2.563051 H 0.656881 -0.494483 2.541950 H 0.181819 -1.858926 3.301735 C 0.476421 -2.000016 1.268024 H 1.220431 -1.663312 0.500925 H 0.334250 -3.055644 1.185213 H -0.474071 -1.516803 0.921646 Methylamine-30water-NPT-pos-1_09719 FINAL SINGLE POINT ENERGY -95.740763494086 Magnitude (Debye) : 1.37963 N 0.796276 -1.495519 2.563200 H 0.656513 -0.473819 2.553928 H 0.199573 -1.843446 3.304696 C 0.476276 -1.993781 1.266626 H 1.215908 -1.664520 0.493281 H 0.335265 -3.064449 1.220092 H -0.454324 -1.517446 0.935650 Methylamine-30water-NPT-pos-1_09720 FINAL SINGLE POINT ENERGY -95.739616208150 Magnitude (Debye) : 1.40747 N 0.799548 -1.500431 2.564468 H 0.658723 -0.459301 2.566085 H 0.215611 -1.830577 3.305425 C 0.475785 -1.987158 1.263682 H 1.208573 -1.669243 0.495587 H 0.339087 -3.074960 1.255988 H -0.433643 -1.521949 0.948801 Methylamine-30water-NPT-pos-1_09721 FINAL SINGLE POINT ENERGY -95.738059265659 Magnitude (Debye) : 1.42290 N 0.803811 -1.503998 2.566590 H 0.664536 -0.456973 2.577794 H 0.226284 -1.823145 3.307622 C 0.475312 -1.980954 1.259722 H 1.200715 -1.676963 0.505858 H 0.346007 -3.082260 1.290983 H -0.419824 -1.526856 0.958246 Methylamine-30water-NPT-pos-1_09722 FINAL SINGLE POINT ENERGY -95.738028030475 Magnitude (Debye) : 1.42145 N 0.809150 -1.505880 2.569350 H 0.674249 -0.468231 2.588510 H 0.229523 -1.822836 3.313323 C 0.475099 -1.975885 1.255451 H 1.195960 -1.686363 0.520227 H 0.355952 -3.082645 1.322989 H -0.419575 -1.529087 0.961629 Methylamine-30water-NPT-pos-1_09723 FINAL SINGLE POINT ENERGY -95.739653711365 Magnitude (Debye) : 1.40397 N 0.815463 -1.506211 2.572702 H 0.687468 -0.489814 2.597943 H 0.225980 -1.829591 3.321362 C 0.475031 -1.972332 1.251550 H 1.198314 -1.695652 0.533931 H 0.368387 -3.074600 1.350032 H -0.434553 -1.527857 0.958303 Methylamine-30water-NPT-pos-1_09724 FINAL SINGLE POINT ENERGY -95.741043879095 Magnitude (Debye) : 1.37648 N 0.822503 -1.505567 2.576741 H 0.703190 -0.514101 2.606183 H 0.218579 -1.841838 3.328045 C 0.474660 -1.970215 1.248474 H 1.210447 -1.703232 0.543146 H 0.382369 -3.059193 1.370568 H -0.459943 -1.525232 0.949627 Methylamine-30water-NPT-pos-1_09725 FINAL SINGLE POINT ENERGY -95.741132691039 Magnitude (Debye) : 1.34941 N 0.829999 -1.504812 2.581577 H 0.720020 -0.530720 2.613728 H 0.210945 -1.857281 3.329312 C 0.473564 -1.969063 1.246342 H 1.231919 -1.708405 0.546838 H 0.396712 -3.040034 1.383712 H -0.487331 -1.524594 0.938029 Methylamine-30water-NPT-pos-1_09726 FINAL SINGLE POINT ENERGY -95.740978380671 Magnitude (Debye) : 1.33355 N 0.837726 -1.504706 2.587222 H 0.736715 -0.531235 2.621279 H 0.205988 -1.873645 3.322584 C 0.471663 -1.968195 1.244979 H 1.258896 -1.711521 0.547025 H 0.410233 -3.022632 1.389327 H -0.508661 -1.528770 0.925894 Methylamine-30water-NPT-pos-1_09727 FINAL SINGLE POINT ENERGY -95.741446266556 Magnitude (Debye) : 1.33475 N 0.845521 -1.505439 2.593553 H 0.752762 -0.515172 2.629385 H 0.205132 -1.889174 3.307595 C 0.469240 -1.966946 1.244083 H 1.285762 -1.713473 0.547204 H 0.422017 -3.012761 1.387871 H -0.518544 -1.539104 0.914976 Methylamine-30water-NPT-pos-1_09728 FINAL SINGLE POINT ENERGY -95.741968146962 Magnitude (Debye) : 1.35180 N 0.853289 -1.506554 2.600303 H 0.768281 -0.490581 2.638250 H 0.208044 -1.902948 3.286451 C 0.466795 -1.964918 1.243418 H 1.307226 -1.715081 0.550477 H 0.431618 -3.013951 1.380005 H -0.515016 -1.555298 0.906195 Methylamine-30water-NPT-pos-1_09729 FINAL SINGLE POINT ENERGY -95.741814655434 Magnitude (Debye) : 1.37801 N 0.861032 -1.507350 2.607085 H 0.783421 -0.468283 2.647840 H 0.212767 -1.915033 3.263151 C 0.464938 -1.962167 1.242924 H 1.319706 -1.716745 0.558495 H 0.439054 -3.025528 1.366264 H -0.499690 -1.575519 0.899521 Methylamine-30water-NPT-pos-1_09730 FINAL SINGLE POINT ENERGY -95.740882298907 Magnitude (Debye) : 1.40478 N 0.868817 -1.507264 2.613456 H 0.798020 -0.456627 2.658029 H 0.216414 -1.926222 3.242491 C 0.464337 -1.959166 1.242738 H 1.321928 -1.718339 0.571174 H 0.444641 -3.042945 1.347106 H -0.477667 -1.596631 0.893890 Methylamine-30water-NPT-pos-1_09731 FINAL SINGLE POINT ENERGY -95.739825529099 Magnitude (Debye) : 1.42482 N 0.876679 -1.506065 2.619036 H 0.811619 -0.459474 2.668663 H 0.216586 -1.937225 3.228379 C 0.465639 -1.956597 1.243160 H 1.315098 -1.719187 0.586737 H 0.448806 -3.060096 1.323229 H -0.456654 -1.614741 0.887349 Methylamine-30water-NPT-pos-1_09732 FINAL SINGLE POINT ENERGY -95.739471314249 Magnitude (Debye) : 1.43367 N 0.884516 -1.503956 2.623631 H 0.823594 -0.475819 2.679600 H 0.212930 -1.947672 3.222329 C 0.469260 -1.955086 1.244555 H 1.302807 -1.718092 0.601931 H 0.451977 -3.071708 1.295773 H -0.444302 -1.626358 0.877900 Methylamine-30water-NPT-pos-1_09733 FINAL SINGLE POINT ENERGY -95.739643769283 Magnitude (Debye) : 1.42951 N 0.892067 -1.501584 2.627248 H 0.833259 -0.499788 2.690798 H 0.207509 -1.955853 3.223284 C 0.475106 -1.954987 1.247207 H 1.290338 -1.713446 0.612577 H 0.454539 -3.074685 1.266299 H -0.444088 -1.629873 0.865050 Methylamine-30water-NPT-pos-1_09734 FINAL SINGLE POINT ENERGY -95.739637529476 Magnitude (Debye) : 1.41340 N 0.899004 -1.499928 2.630010 H 0.839966 -0.521461 2.702388 H 0.203619 -1.959525 3.228826 C 0.482541 -1.956278 1.251159 H 1.282926 -1.703626 0.614830 H 0.456829 -3.068541 1.236586 H -0.453154 -1.626166 0.850760 Methylamine-30water-NPT-pos-1_09735 FINAL SINGLE POINT ENERGY -95.740004010624 Magnitude (Debye) : 1.39084 N 0.905064 -1.499955 2.632054 H 0.843260 -0.530498 2.714566 H 0.204139 -1.957045 3.236624 C 0.490776 -1.958579 1.256157 H 1.283230 -1.687743 0.607058 H 0.459164 -3.055336 1.208378 H -0.464581 -1.617673 0.838616 Methylamine-30water-NPT-pos-1_09736 FINAL SINGLE POINT ENERGY -95.741118736345 Magnitude (Debye) : 1.37181 N 0.910112 -1.502082 2.633493 H 0.843181 -0.522741 2.727083 H 0.210452 -1.948056 3.245312 C 0.499312 -1.961237 1.261688 H 1.289881 -1.666304 0.591076 H 0.461881 -3.039234 1.183090 H -0.471313 -1.607005 0.832179 Methylamine-30water-NPT-pos-1_09737 FINAL SINGLE POINT ENERGY -95.741653470421 Magnitude (Debye) : 1.36663 N 0.914163 -1.505922 2.634422 H 0.840477 -0.503616 2.738779 H 0.222102 -1.933640 3.254796 C 0.508029 -1.963464 1.267133 H 1.298628 -1.641169 0.571408 H 0.465355 -3.025477 1.161599 H -0.468559 -1.596135 0.833925 Methylamine-30water-NPT-pos-1_09738 FINAL SINGLE POINT ENERGY -95.741113908045 Magnitude (Debye) : 1.37973 N 0.917366 -1.510610 2.634899 H 0.836420 -0.483654 2.747871 H 0.237046 -1.916056 3.266137 C 0.517038 -1.964559 1.271941 H 1.304847 -1.614848 0.553288 H 0.470007 -3.018606 1.144256 H -0.454511 -1.586143 0.844914 Methylamine-30water-NPT-pos-1_09739 FINAL SINGLE POINT ENERGY -95.740632191761 Magnitude (Debye) : 1.40688 N 0.919973 -1.515303 2.634936 H 0.832414 -0.472146 2.752661 H 0.252446 -1.898139 3.280987 C 0.526529 -1.964138 1.275739 H 1.305370 -1.589731 0.540994 H 0.476309 -3.020456 1.131151 H -0.430411 -1.577190 0.864775 Methylamine-30water-NPT-pos-1_09740 FINAL SINGLE POINT ENERGY -95.740982159599 Magnitude (Debye) : 1.43786 N 0.922245 -1.519451 2.634544 H 0.829692 -0.474170 2.751992 H 0.265913 -1.882435 3.300509 C 0.536721 -1.962246 1.278366 H 1.299143 -1.567606 0.537050 H 0.484746 -3.029284 1.122418 H -0.400443 -1.568525 0.891784 Methylamine-30water-NPT-pos-1_09741 FINAL SINGLE POINT ENERGY -95.741623035206 Magnitude (Debye) : 1.46097 N 0.924365 -1.522890 2.633818 H 0.829134 -0.490070 2.745418 H 0.276655 -1.870449 3.324180 C 0.547835 -1.959302 1.279886 H 1.287259 -1.549366 0.541969 H 0.495707 -3.040769 1.118266 H -0.371293 -1.558606 0.923103 Methylamine-30water-NPT-pos-1_09742 FINAL SINGLE POINT ENERGY -95.741557536100 Magnitude (Debye) : 1.46683 N 0.926425 -1.525853 2.632980 H 0.831134 -0.515545 2.733257 H 0.285687 -1.862495 3.349394 C 0.560013 -1.955920 1.280560 H 1.272743 -1.534826 0.554200 H 0.509350 -3.050009 1.118767 H -0.350576 -1.545653 0.955491 Methylamine-30water-NPT-pos-1_09743 FINAL SINGLE POINT ENERGY -95.740489934899 Magnitude (Debye) : 1.45068 N 0.928477 -1.528904 2.632332 H 0.835526 -0.542094 2.716554 H 0.294912 -1.858140 3.372307 C 0.573115 -1.952686 1.280764 H 1.260118 -1.522620 0.570279 H 0.525520 -3.053200 1.123643 H -0.343666 -1.528891 0.986492 Methylamine-30water-NPT-pos-1_09744 FINAL SINGLE POINT ENERGY -95.739218208487 Magnitude (Debye) : 1.41383 N 0.930602 -1.532747 2.632168 H 0.841722 -0.559174 2.696803 H 0.305913 -1.856771 3.389262 C 0.586550 -1.949954 1.280886 H 1.254458 -1.510445 0.585539 H 0.543771 -3.048567 1.132181 H -0.350589 -1.509818 1.015229 Methylamine-30water-NPT-pos-1_09745 FINAL SINGLE POINT ENERGY -95.738876694182 Magnitude (Debye) : 1.36438 N 0.932919 -1.537817 2.632712 H 0.849185 -0.559596 2.675419 H 0.319160 -1.857935 3.397953 C 0.599433 -1.947741 1.281222 H 1.259676 -1.495978 0.595786 H 0.563464 -3.036719 1.143260 H -0.366088 -1.492058 1.041888 Methylamine-30water-NPT-pos-1_09746 FINAL SINGLE POINT ENERGY -95.738830266820 Magnitude (Debye) : 1.31561 N 0.935575 -1.543883 2.634062 H 0.857909 -0.544987 2.653536 H 0.333729 -1.861493 3.398071 C 0.610993 -1.945714 1.281896 H 1.276586 -1.478307 0.599433 H 0.583920 -3.020586 1.155436 H -0.382730 -1.479777 1.066590 Methylamine-30water-NPT-pos-1_09747 FINAL SINGLE POINT ENERGY -95.737482890422 Magnitude (Debye) : 1.28101 N 0.938763 -1.550145 2.636133 H 0.868264 -0.524583 2.632437 H 0.347378 -1.867675 3.391425 C 0.620864 -1.943286 1.282817 H 1.302302 -1.458717 0.598320 H 0.604567 -3.004809 1.167100 H -0.393994 -1.476182 1.088830 Methylamine-30water-NPT-pos-1_09748 FINAL SINGLE POINT ENERGY -95.735231597958 Magnitude (Debye) : 1.26906 N 0.942731 -1.555698 2.638671 H 0.880506 -0.508914 2.613856 H 0.357026 -1.876996 3.381427 C 0.629084 -1.939834 1.283762 H 1.331660 -1.440011 0.596351 H 0.625057 -2.994276 1.176722 H -0.395830 -1.482827 1.107583 Methylamine-30water-NPT-pos-1_09749 FINAL SINGLE POINT ENERGY -95.734103549384 Magnitude (Debye) : 1.28028 N 0.947732 -1.559900 2.641359 H 0.894550 -0.505229 2.599743 H 0.359798 -1.889868 3.371666 C 0.635948 -1.934991 1.284499 H 1.359352 -1.425107 0.597386 H 0.645292 -2.991960 1.183150 H -0.387198 -1.499487 1.121592 Methylamine-30water-NPT-pos-1_09750 FINAL SINGLE POINT ENERGY -95.734979851630 Magnitude (Debye) : 1.30768 N 0.953911 -1.562528 2.643994 H 0.910029 -0.516017 2.591854 H 0.354453 -1.905934 3.363992 C 0.641907 -1.928854 1.284865 H 1.381348 -1.416020 0.603932 H 0.665345 -2.997310 1.185807 H -0.370224 -1.524265 1.129586 Methylamine-30water-NPT-pos-1_09751 FINAL SINGLE POINT ENERGY -95.736474002315 Magnitude (Debye) : 1.34030 N 0.961229 -1.563837 2.646580 H 0.926417 -0.538789 2.591455 H 0.342255 -1.923613 3.357494 C 0.647541 -1.921977 1.284811 H 1.395500 -1.413438 0.616704 H 0.685316 -3.006596 1.184674 H -0.350100 -1.553879 1.130398 Methylamine-30water-NPT-pos-1_09752 FINAL SINGLE POINT ENERGY -95.736928200579 Magnitude (Debye) : 1.36773 N 0.969470 -1.564526 2.649289 H 0.943160 -0.566191 2.599158 H 0.326449 -1.940425 3.349376 C 0.653484 -1.915168 1.284423 H 1.401728 -1.416610 0.634593 H 0.705248 -3.014869 1.180133 H -0.334136 -1.584352 1.123087 Methylamine-30water-NPT-pos-1_09753 FINAL SINGLE POINT ENERGY -95.736865799664 Magnitude (Debye) : 1.38287 N 0.978331 -1.565582 2.652325 H 0.959796 -0.587330 2.614947 H 0.310810 -1.953865 3.336855 C 0.660208 -1.909226 1.283918 H 1.402052 -1.423359 0.654751 H 0.725116 -3.017967 1.172808 H -0.329008 -1.612262 1.107228 Methylamine-30water-NPT-pos-1_09754 FINAL SINGLE POINT ENERGY -95.738224896882 Magnitude (Debye) : 1.38260 N 0.987503 -1.567883 2.655796 H 0.976049 -0.592452 2.638474 H 0.298272 -1.962214 3.318591 C 0.667709 -1.904715 1.283588 H 1.400319 -1.430289 0.672924 H 0.744865 -3.013654 1.163442 H -0.336807 -1.635996 1.083446 Methylamine-30water-NPT-pos-1_09755 FINAL SINGLE POINT ENERGY -95.740852822276 Magnitude (Debye) : 1.36819 N 0.996736 -1.571655 2.659649 H 0.991792 -0.579969 2.669262 H 0.290110 -1.964954 3.295230 C 0.675436 -1.901865 1.283687 H 1.401141 -1.433493 0.684411 H 0.764457 -3.001967 1.152799 H -0.353379 -1.655827 1.053750 Methylamine-30water-NPT-pos-1_09756 FINAL SINGLE POINT ENERGY -95.742527016828 Magnitude (Debye) : 1.34652 N 1.005884 -1.576339 2.663707 H 1.006871 -0.558080 2.706301 H 0.285636 -1.962846 3.269282 C 0.682660 -1.900551 1.284303 H 1.407751 -1.429965 0.685895 H 0.783944 -2.985129 1.141549 H -0.370954 -1.672799 1.021191 Methylamine-30water-NPT-pos-1_09757 FINAL SINGLE POINT ENERGY -95.742270592282 Magnitude (Debye) : 1.32893 N 1.014919 -1.581041 2.667753 H 1.021039 -0.538585 2.747623 H 0.282462 -1.957694 3.244496 C 0.688946 -1.900306 1.285271 H 1.419897 -1.419054 0.677237 H 0.803543 -2.967078 1.130159 H -0.382056 -1.687722 0.989072 Methylamine-30water-NPT-pos-1_09758 FINAL SINGLE POINT ENERGY -95.741115385291 Magnitude (Debye) : 1.32637 N 1.023866 -1.585015 2.671594 H 1.034067 -0.530753 2.790548 H 0.277536 -1.951711 3.224701 C 0.694314 -1.900426 1.286214 H 1.433877 -1.402635 0.661537 H 0.823647 -2.952450 1.118852 H -0.381737 -1.700855 0.960308 Methylamine-30water-NPT-pos-1_09759 FINAL SINGLE POINT ENERGY -95.740687260620 Magnitude (Debye) : 1.34383 N 1.032692 -1.587889 2.675131 H 1.045887 -0.539055 2.832284 H 0.268918 -1.946592 3.212350 C 0.699105 -1.900212 1.286685 H 1.444731 -1.383865 0.643419 H 0.844705 -2.944933 1.107747 H -0.368157 -1.711985 0.937092 Methylamine-30water-NPT-pos-1_09760 FINAL SINGLE POINT ENERGY -95.741351050208 Magnitude (Debye) : 1.37790 N 1.041211 -1.589724 2.678393 H 1.056660 -0.562953 2.870504 H 0.257280 -1.942890 3.207595 C 0.703809 -1.899220 1.286321 H 1.448455 -1.365799 0.627197 H 0.866952 -2.945613 1.097124 H -0.342542 -1.720587 0.920713 Methylamine-30water-NPT-pos-1_09761 FINAL SINGLE POINT ENERGY -95.741674542964 Magnitude (Debye) : 1.41855 N 1.049098 -1.590994 2.681482 H 1.066798 -0.597065 2.903850 H 0.245777 -1.940220 3.208622 C 0.708999 -1.897373 1.284918 H 1.443081 -1.350578 0.615875 H 0.890172 -2.952445 1.087595 H -0.309074 -1.725944 0.911394 Methylamine-30water-NPT-pos-1_09762 FINAL SINGLE POINT ENERGY -95.740300722247 Magnitude (Debye) : 1.45357 N 1.056014 -1.592486 2.684471 H 1.076947 -0.631740 2.932364 H 0.238434 -1.938022 3.212887 C 0.715297 -1.894909 1.282487 H 1.428897 -1.339117 0.610813 H 0.913683 -2.961296 1.079986 H -0.274623 -1.727264 0.908204 Methylamine-30water-NPT-pos-1_09763 FINAL SINGLE POINT ENERGY -95.738355812548 Magnitude (Debye) : 1.47282 N 1.061730 -1.595073 2.687331 H 1.087875 -0.655593 2.957357 H 0.238421 -1.936191 3.218245 C 0.723277 -1.892231 1.279262 H 1.408316 -1.330957 0.611638 H 0.936530 -2.967689 1.075028 H -0.247572 -1.723872 0.909348 Methylamine-30water-NPT-pos-1_09764 FINAL SINGLE POINT ENERGY -95.738254552376 Magnitude (Debye) : 1.47043 N 1.066203 -1.599269 2.690000 H 1.100175 -0.661290 2.979934 H 0.247031 -1.935277 3.223564 C 0.733238 -1.889769 1.275631 H 1.385529 -1.324209 0.616264 H 0.957743 -2.968209 1.073098 H -0.234951 -1.715602 0.913180 Methylamine-30water-NPT-pos-1_09765 FINAL SINGLE POINT ENERGY -95.739743886075 Magnitude (Debye) : 1.44528 N 1.069607 -1.604863 2.692493 H 1.113862 -0.650679 2.999076 H 0.263365 -1.936392 3.228917 C 0.744934 -1.887843 1.272002 H 1.365739 -1.315781 0.621245 H 0.976556 -2.961283 1.074071 H -0.238756 -1.703295 0.919525 Methylamine-30water-NPT-pos-1_09766 FINAL SINGLE POINT ENERGY -95.740628404595 Magnitude (Debye) : 1.40160 N 1.072309 -1.611075 2.694891 H 1.128211 -0.632782 3.011838 H 0.284566 -1.940995 3.235489 C 0.757581 -1.886545 1.268694 H 1.353701 -1.302302 0.622919 H 0.992590 -2.947521 1.077275 H -0.254757 -1.688894 0.929888 Methylamine-30water-NPT-pos-1_09767 FINAL SINGLE POINT ENERGY -95.740339203836 Magnitude (Debye) : 1.34916 N 1.074786 -1.617037 2.697233 H 1.141997 -0.617547 3.015312 H 0.306687 -1.950535 3.245091 C 0.770221 -1.885644 1.265887 H 1.351827 -1.281833 0.619314 H 1.005996 -2.929733 1.081503 H -0.275118 -1.674869 0.946198 Methylamine-30water-NPT-pos-1_09768 FINAL SINGLE POINT ENERGY -95.739824935789 Magnitude (Debye) : 1.30058 N 1.077472 -1.622114 2.699472 H 1.153876 -0.611875 3.008006 H 0.326294 -1.965876 3.259114 C 0.782109 -1.884559 1.263607 H 1.359151 -1.255283 0.611526 H 1.017463 -2.912425 1.085131 H -0.291996 -1.663452 0.969482 Methylamine-30water-NPT-pos-1_09769 FINAL SINGLE POINT ENERGY -95.739954655892 Magnitude (Debye) : 1.26647 N 1.080612 -1.626041 2.701555 H 1.162691 -0.618516 2.990178 H 0.342164 -1.986641 3.277299 C 0.792838 -1.882538 1.261778 H 1.372177 -1.226119 0.603128 H 1.027990 -2.900468 1.086418 H -0.299675 -1.656179 0.999417 Methylamine-30water-NPT-pos-1_09770 FINAL SINGLE POINT ENERGY -95.740665352681 Magnitude (Debye) : 1.25203 N 1.084212 -1.628962 2.703470 H 1.167688 -0.635868 2.963748 H 0.355716 -2.011007 3.297287 C 0.802299 -1.878982 1.260331 H 1.386756 -1.198679 0.598267 H 1.038382 -2.896954 1.083966 H -0.295305 -1.653753 1.034498 Methylamine-30water-NPT-pos-1_09771 FINAL SINGLE POINT ENERGY -95.740931420276 Magnitude (Debye) : 1.25657 N 1.088138 -1.631405 2.705224 H 1.168648 -0.657888 2.932066 H 0.369796 -2.036249 3.315487 C 0.810616 -1.873732 1.259258 H 1.399503 -1.176597 0.600096 H 1.048790 -2.901420 1.077138 H -0.279081 -1.656053 1.072367 Methylamine-30water-NPT-pos-1_09772 FINAL SINGLE POINT ENERGY -95.740002277219 Magnitude (Debye) : 1.27463 N 1.092253 -1.634165 2.706795 H 1.165827 -0.674939 2.899328 H 0.386939 -2.059675 3.328551 C 0.818124 -1.867129 1.258630 H 1.408411 -1.161964 0.610118 H 1.058685 -2.909977 1.066149 H -0.254301 -1.662187 1.110165 Methylamine-30water-NPT-pos-1_09773 FINAL SINGLE POINT ENERGY -95.738652144952 Magnitude (Debye) : 1.29817 N 1.096545 -1.637965 2.708148 H 1.159508 -0.677702 2.869292 H 0.408203 -2.079415 3.334524 C 0.825306 -1.859858 1.258585 H 1.413002 -1.155028 0.628060 H 1.067261 -2.917266 1.051820 H -0.227180 -1.670611 1.144908 Methylamine-30water-NPT-pos-1_09774 FINAL SINGLE POINT ENERGY -95.737543741936 Magnitude (Debye) : 1.31974 N 1.101207 -1.642951 2.709277 H 1.149387 -0.663789 2.843974 H 0.432699 -2.094861 3.333414 C 0.832674 -1.852728 1.259318 H 1.414318 -1.154099 0.651931 H 1.073883 -2.918598 1.035226 H -0.205693 -1.679451 1.173947 Methylamine-30water-NPT-pos-1_09775 FINAL SINGLE POINT ENERGY -95.736131406902 Magnitude (Debye) : 1.33446 N 1.106608 -1.648506 2.710173 H 1.134632 -0.640140 2.823756 H 0.457670 -2.106827 3.327254 C 0.840522 -1.846497 1.261054 H 1.414773 -1.155650 0.678232 H 1.078341 -2.911254 1.017403 H -0.196637 -1.687080 1.195421 Methylamine-30water-NPT-pos-1_09776 FINAL SINGLE POINT ENERGY -95.734496515168 Magnitude (Debye) : 1.34053 N 1.113165 -1.653651 2.710761 H 1.114661 -0.617781 2.808587 H 0.479185 -2.117305 3.319527 C 0.848668 -1.841722 1.264021 H 1.417550 -1.154959 0.702635 H 1.080914 -2.894955 0.999139 H -0.201928 -1.692670 1.208446 Methylamine-30water-NPT-pos-1_09777 FINAL SINGLE POINT ENERGY -95.733815404639 Magnitude (Debye) : 1.34024 N 1.121178 -1.657546 2.710934 H 1.089634 -0.605809 2.798633 H 0.493666 -2.128530 3.313683 C 0.856481 -1.838618 1.268366 H 1.425240 -1.147724 0.721415 H 1.082357 -2.871866 0.980801 H -0.217458 -1.696204 1.212966 Methylamine-30water-NPT-pos-1_09778 FINAL SINGLE POINT ENERGY -95.734716413316 Magnitude (Debye) : 1.34097 N 1.130679 -1.659763 2.710682 H 1.060384 -0.608921 2.794262 H 0.499777 -2.141554 3.311194 C 0.863238 -1.836946 1.274043 H 1.438135 -1.132250 0.733173 H 1.083837 -2.846198 0.962231 H -0.235749 -1.697998 1.209540 Methylamine-30water-NPT-pos-1_09779 FINAL SINGLE POINT ENERGY -95.736366115570 Magnitude (Debye) : 1.35344 N 1.141392 -1.660369 2.710166 H 1.028094 -0.627087 2.795867 H 0.499303 -2.155494 3.310677 C 0.868483 -1.836058 1.280771 H 1.453660 -1.110439 0.739381 H 1.086747 -2.823185 0.942831 H -0.249514 -1.698315 1.199218 Methylamine-30water-NPT-pos-1_09780 FINAL SINGLE POINT ENERGY -95.737637110676 Magnitude (Debye) : 1.38667 N 1.152853 -1.659862 2.709662 H 0.993890 -0.655768 2.803793 H 0.496125 -2.168288 3.308994 C 0.872112 -1.835174 1.288107 H 1.467649 -1.086551 0.743194 H 1.092337 -2.807233 0.922041 H -0.253689 -1.697255 1.183432 Methylamine-30water-NPT-pos-1_09781 FINAL SINGLE POINT ENERGY -95.738362797257 Magnitude (Debye) : 1.44274 N 1.164587 -1.659016 2.709435 H 0.958403 -0.686718 2.818326 H 0.494358 -2.178163 3.303144 C 0.874304 -1.833732 1.295535 H 1.476217 -1.065093 0.747746 H 1.101256 -2.799905 0.900112 H -0.246053 -1.694815 1.163844 Methylamine-30water-NPT-pos-1_09782 FINAL SINGLE POINT ENERGY -95.739197465096 Magnitude (Debye) : 1.51512 N 1.176232 -1.658611 2.709658 H 0.921650 -0.710689 2.839608 H 0.496960 -2.184673 3.291560 C 0.875439 -1.831555 1.302525 H 1.476940 -1.049375 0.755115 H 1.113323 -2.799256 0.878606 H -0.227256 -1.690935 1.142143 Methylamine-30water-NPT-pos-1_09783 FINAL SINGLE POINT ENERGY -95.740354234816 Magnitude (Debye) : 1.59106 N 1.187526 -1.659044 2.710406 H 0.883907 -0.722411 2.867182 H 0.505118 -2.189015 3.274529 C 0.876039 -1.828789 1.308601 H 1.469251 -1.040921 0.765972 H 1.127694 -2.801122 0.860082 H -0.200706 -1.685518 1.119818 Methylamine-30water-NPT-pos-1_09784 FINAL SINGLE POINT ENERGY -95.740640692742 Magnitude (Debye) : 1.65591 N 1.198221 -1.660093 2.711709 H 0.847105 -0.723885 2.899383 H 0.518175 -2.193845 3.254066 C 0.876695 -1.825738 1.313438 H 1.454451 -1.039294 0.779558 H 1.143267 -2.801175 0.847224 H -0.172181 -1.678450 1.097959 Methylamine-30water-NPT-pos-1_09785 FINAL SINGLE POINT ENERGY -95.739284958982 Magnitude (Debye) : 1.69772 N 1.208057 -1.661125 2.713579 H 0.814852 -0.721996 2.933424 H 0.534046 -2.202701 3.233360 C 0.877951 -1.822749 1.316928 H 1.435529 -1.042099 0.793808 H 1.159043 -2.796401 0.842048 H -0.148653 -1.669680 1.077208 Methylamine-30water-NPT-pos-1_09786 FINAL SINGLE POINT ENERGY -95.737558456940 Magnitude (Debye) : 1.71073 N 1.216810 -1.661498 2.716017 H 0.790935 -0.723729 2.966280 H 0.550277 -2.218994 3.215737 C 0.880129 -1.820119 1.319170 H 1.416678 -1.045293 0.805695 H 1.174336 -2.785734 0.845453 H -0.135952 -1.659449 1.058075 Methylamine-30water-NPT-pos-1_09787 FINAL SINGLE POINT ENERGY -95.737285031050 Magnitude (Debye) : 1.69603 N 1.224276 -1.660840 2.719023 H 0.777963 -0.733455 2.995564 H 0.565596 -2.244640 3.203334 C 0.883177 -1.817983 1.320379 H 1.402239 -1.044242 0.812035 H 1.188906 -2.770191 0.857040 H -0.136141 -1.648555 1.041519 Methylamine-30water-NPT-pos-1_09788 FINAL SINGLE POINT ENERGY -95.738664576779 Magnitude (Debye) : 1.66021 N 1.230244 -1.659174 2.722624 H 0.776760 -0.752282 3.020000 H 0.581006 -2.278980 3.196252 C 0.886713 -1.816170 1.320754 H 1.395127 -1.035694 0.810805 H 1.203036 -2.752732 0.875136 H -0.146677 -1.638386 1.029221 Methylamine-30water-NPT-pos-1_09789 FINAL SINGLE POINT ENERGY -95.740222180807 Magnitude (Debye) : 1.61301 N 1.234547 -1.656912 2.726836 H 0.786128 -0.778002 3.039707 H 0.599374 -2.318875 3.192864 C 0.890268 -1.814134 1.320415 H 1.395632 -1.019644 0.802284 H 1.217521 -2.737726 0.897077 H -0.162093 -1.630577 1.023148 Methylamine-30water-NPT-pos-1_09790 FINAL SINGLE POINT ENERGY -95.740592779262 Magnitude (Debye) : 1.56392 N 1.237190 -1.654775 2.731587 H 0.802764 -0.805157 3.056388 H 0.623869 -2.359921 3.190938 C 0.893499 -1.811103 1.319400 H 1.401610 -0.999397 0.788968 H 1.233357 -2.729651 0.919911 H -0.176515 -1.626561 1.024824 Methylamine-30water-NPT-pos-1_09791 FINAL SINGLE POINT ENERGY -95.740205365996 Magnitude (Debye) : 1.51853 N 1.238415 -1.653638 2.736660 H 0.821691 -0.825852 3.073197 H 0.656545 -2.397884 3.188652 C 0.896281 -1.806415 1.317709 H 1.409842 -0.979792 0.774340 H 1.251037 -2.731031 0.941436 H -0.185409 -1.627280 1.034867 Methylamine-30water-NPT-pos-1_09792 FINAL SINGLE POINT ENERGY -95.740744044453 Magnitude (Debye) : 1.47687 N 1.238621 -1.654227 2.741739 H 0.837979 -0.832880 3.093562 H 0.697656 -2.429731 3.185119 C 0.898707 -1.799818 1.315347 H 1.417350 -0.965205 0.761556 H 1.269859 -2.740804 0.960903 H -0.186380 -1.633080 1.052863 Methylamine-30water-NPT-pos-1_09793 FINAL SINGLE POINT ENERGY -95.742405472885 Magnitude (Debye) : 1.43503 N 1.238173 -1.656710 2.746559 H 0.849411 -0.824800 3.118867 H 0.745588 -2.454305 3.180586 C 0.901056 -1.791522 1.312377 H 1.422098 -0.958390 0.752709 H 1.287919 -2.754632 0.978753 H -0.179450 -1.643712 1.077436 Methylamine-30water-NPT-pos-1_09794 FINAL SINGLE POINT ENERGY -95.743125282819 Magnitude (Debye) : 1.38851 N 1.237309 -1.660528 2.751009 H 0.857327 -0.807858 3.147153 H 0.797185 -2.472684 3.176406 C 0.903713 -1.782063 1.308994 H 1.423229 -0.960045 0.748570 H 1.302858 -2.766938 0.995744 H -0.167077 -1.658401 1.106451 Methylamine-30water-NPT-pos-1_09795 FINAL SINGLE POINT ENERGY -95.741715049987 Magnitude (Debye) : 1.33453 N 1.236221 -1.664709 2.755066 H 0.864567 -0.791911 3.174548 H 0.848485 -2.487970 3.174743 C 0.907069 -1.772129 1.305559 H 1.421113 -0.968722 0.748540 H 1.312732 -2.772990 1.012254 H -0.153748 -1.676009 1.137326 Methylamine-30water-NPT-pos-1_09796 FINAL SINGLE POINT ENERGY -95.739382084372 Magnitude (Debye) : 1.27277 N 1.235118 -1.668316 2.758695 H 0.873290 -0.785338 3.197488 H 0.895933 -2.503937 3.177737 C 0.911381 -1.762423 1.302563 H 1.417287 -0.980941 0.750710 H 1.316547 -2.770102 1.028024 H -0.144703 -1.695292 1.167504 Methylamine-30water-NPT-pos-1_09797 FINAL SINGLE POINT ENERGY -95.737865664641 Magnitude (Debye) : 1.20520 N 1.234190 -1.670796 2.761858 H 0.884208 -0.792619 3.213971 H 0.937564 -2.522650 3.186284 C 0.916615 -1.753561 1.300560 H 1.414116 -0.991735 0.752189 H 1.314472 -2.758084 1.042189 H -0.143705 -1.715117 1.194915 Methylamine-30water-NPT-pos-1_09798 FINAL SINGLE POINT ENERGY -95.737355894708 Magnitude (Debye) : 1.13645 N 1.233591 -1.672154 2.764546 H 0.896554 -0.813735 3.224017 H 0.973301 -2.542762 3.199262 C 0.922356 -1.745957 1.300066 H 1.413933 -0.996029 0.750023 H 1.307855 -2.739301 1.053392 H -0.151017 -1.734471 1.218159 Methylamine-30water-NPT-pos-1_09799 FINAL SINGLE POINT ENERGY -95.736580594026 Magnitude (Debye) : 1.07379 N 1.233506 -1.672918 2.766737 H 0.908176 -0.844074 3.229901 H 1.004132 -2.560315 3.213981 C 0.927946 -1.739683 1.301447 H 1.417692 -0.990798 0.742709 H 1.299050 -2.718369 1.059946 H -0.163351 -1.752271 1.236354 Methylamine-30water-NPT-pos-1_09800 FINAL SINGLE POINT ENERGY -95.734895427379 Magnitude (Debye) : 1.02512 N 1.234207 -1.673934 2.768300 H 0.915760 -0.875009 3.236050 H 1.031100 -2.571179 3.227420 C 0.932754 -1.734419 1.304815 H 1.424093 -0.976623 0.731344 H 1.290924 -2.701071 1.060117 H -0.175758 -1.767284 1.248919 Methylamine-30water-NPT-pos-1_09801 FINAL SINGLE POINT ENERGY -95.733919475708 Magnitude (Debye) : 0.99598 N 1.236013 -1.676007 2.769004 H 0.915847 -0.896878 3.247587 H 1.054776 -2.573113 3.237329 C 0.936377 -1.729656 1.310023 H 1.430124 -0.957154 0.719237 H 1.285953 -2.692156 1.052637 H -0.183760 -1.778278 1.255527 Methylamine-30water-NPT-pos-1_09802 FINAL SINGLE POINT ENERGY -95.735152723158 Magnitude (Debye) : 0.98870 N 1.239132 -1.679400 2.768717 H 0.906984 -0.904969 3.266824 H 1.075158 -2.566711 3.242855 C 0.938696 -1.725038 1.316729 H 1.432534 -0.937090 0.710369 H 1.285228 -2.692768 1.037375 H -0.184586 -1.784260 1.256137 Methylamine-30water-NPT-pos-1_09803 FINAL SINGLE POINT ENERGY -95.736996575354 Magnitude (Debye) : 1.00283 N 1.243534 -1.683582 2.767580 H 0.891209 -0.903080 3.290719 H 1.091788 -2.555440 3.244743 C 0.939833 -1.720568 1.324473 H 1.429030 -0.920374 0.708002 H 1.288147 -2.699640 1.015717 H -0.177578 -1.784654 1.251025 Methylamine-30water-NPT-pos-1_09804 FINAL SINGLE POINT ENERGY -95.737758417298 Magnitude (Debye) : 1.03432 N 1.249019 -1.687562 2.765913 H 0.872741 -0.899681 3.312896 H 1.103985 -2.544786 3.245030 C 0.940067 -1.716532 1.332769 H 1.418770 -0.909312 0.714003 H 1.293043 -2.706924 0.990254 H -0.164201 -1.779381 1.240765 Methylamine-30water-NPT-pos-1_09805 FINAL SINGLE POINT ENERGY -95.738189527169 Magnitude (Debye) : 1.07608 N 1.255345 -1.690438 2.764022 H 0.855605 -0.902163 3.327425 H 1.111181 -2.540203 3.245979 C 0.939740 -1.713300 1.341179 H 1.402412 -0.904268 0.728660 H 1.298108 -2.708886 0.964005 H -0.147792 -1.768864 1.226168 Methylamine-30water-NPT-pos-1_09806 FINAL SINGLE POINT ENERGY -95.739555853331 Magnitude (Debye) : 1.12026 N 1.262289 -1.691766 2.762173 H 0.842350 -0.914316 3.330817 H 1.113321 -2.544348 3.248505 C 0.939177 -1.711201 1.349383 H 1.381984 -0.903619 0.750689 H 1.301995 -2.701666 0.939689 H -0.132906 -1.753950 1.208222 Methylamine-30water-NPT-pos-1_09807 FINAL SINGLE POINT ENERGY -95.741624905838 Magnitude (Debye) : 1.16036 N 1.269661 -1.691696 2.760629 H 0.833659 -0.936064 3.322504 H 1.111081 -2.555626 3.251322 C 0.938578 -1.710484 1.357211 H 1.360606 -0.903907 0.777428 H 1.304083 -2.683911 0.919254 H -0.124001 -1.735779 1.188090 Methylamine-30water-NPT-pos-1_09808 FINAL SINGLE POINT ENERGY -95.743092711622 Magnitude (Debye) : 1.19298 N 1.277347 -1.690861 2.759591 H 0.828201 -0.963702 3.304889 H 1.105738 -2.569497 3.251710 C 0.937929 -1.711275 1.364612 H 1.341870 -0.900530 0.805434 H 1.304562 -2.656847 0.903574 H -0.123701 -1.715615 1.167233 Methylamine-30water-NPT-pos-1_09809 FINAL SINGLE POINT ENERGY -95.743109334303 Magnitude (Debye) : 1.21911 N 1.285347 -1.690157 2.759078 H 0.822610 -0.990393 3.283093 H 1.098786 -2.581135 3.247121 C 0.936981 -1.713465 1.371571 H 1.328790 -0.889356 0.831671 H 1.304442 -2.624103 0.892227 H -0.131638 -1.694753 1.147537 Methylamine-30water-NPT-pos-1_09810 FINAL SINGLE POINT ENERGY -95.742298628202 Magnitude (Debye) : 1.24385 N 1.293763 -1.690452 2.758920 H 0.812353 -1.008098 3.263507 H 1.091563 -2.587373 3.236308 C 0.935370 -1.716566 1.378009 H 1.322666 -0.868874 0.854848 H 1.305455 -2.591206 0.883438 H -0.144784 -1.674501 1.131206 Methylamine-30water-NPT-pos-1_09811 FINAL SINGLE POINT ENERGY -95.741887728683 Magnitude (Debye) : 1.27361 N 1.302634 -1.692220 2.758942 H 0.794494 -1.011889 3.250439 H 1.084960 -2.587497 3.219736 C 0.932779 -1.719721 1.383743 H 1.322707 -0.841277 0.875775 H 1.309646 -2.564273 0.874503 H -0.158911 -1.656144 1.120398 Methylamine-30water-NPT-pos-1_09812 FINAL SINGLE POINT ENERGY -95.741594430213 Magnitude (Debye) : 1.31243 N 1.311738 -1.695264 2.759150 H 0.770711 -1.003651 3.243371 H 1.079223 -2.583316 3.199485 C 0.929065 -1.721978 1.388513 H 1.326715 -0.811432 0.896344 H 1.318471 -2.547718 0.863053 H -0.170083 -1.640872 1.116809 Methylamine-30water-NPT-pos-1_09813 FINAL SINGLE POINT ENERGY -95.740488323108 Magnitude (Debye) : 1.35989 N 1.320643 -1.698881 2.759681 H 0.746700 -0.990404 3.238384 H 1.073933 -2.578654 3.178783 C 0.924335 -1.722672 1.392000 H 1.332139 -0.784754 0.918171 H 1.331755 -2.542080 0.848636 H -0.175609 -1.629679 1.121404 Methylamine-30water-NPT-pos-1_09814 FINAL SINGLE POINT ENERGY -95.738970685161 Magnitude (Debye) : 1.41160 N 1.328917 -1.702288 2.760615 H 0.728746 -0.979574 3.231611 H 1.068276 -2.577956 3.161066 C 0.918951 -1.721578 1.393869 H 1.336810 -0.765542 0.941846 H 1.347411 -2.543935 0.833194 H -0.174544 -1.623269 1.134302 Methylamine-30water-NPT-pos-1_09815 FINAL SINGLE POINT ENERGY -95.738269678201 Magnitude (Debye) : 1.46123 N 1.336246 -1.704987 2.761942 H 0.721233 -0.976099 3.221079 H 1.061656 -2.584034 3.148738 C 0.913461 -1.718822 1.393880 H 1.339263 -0.756151 0.966821 H 1.362290 -2.548015 0.819931 H -0.167962 -1.621967 1.154766 Methylamine-30water-NPT-pos-1_09816 FINAL SINGLE POINT ENERGY -95.738737286395 Magnitude (Debye) : 1.50258 N 1.342450 -1.706939 2.763626 H 0.725812 -0.981696 3.206948 H 1.054316 -2.596248 3.142338 C 0.908494 -1.714733 1.392004 H 1.338854 -0.756684 0.991573 H 1.373374 -2.549553 0.811763 H -0.158999 -1.625693 1.181323 Methylamine-30water-NPT-pos-1_09817 FINAL SINGLE POINT ENERGY -95.739443947758 Magnitude (Debye) : 1.53119 N 1.347493 -1.708555 2.765612 H 0.741247 -0.994807 3.191311 H 1.047369 -2.610809 3.140761 C 0.904656 -1.709743 1.388465 H 1.335810 -0.764909 1.013839 H 1.378572 -2.545599 0.810357 H -0.152347 -1.634020 1.212038 Methylamine-30water-NPT-pos-1_09818 FINAL SINGLE POINT ENERGY -95.739342725374 Magnitude (Debye) : 1.54493 N 1.351523 -1.710534 2.767769 H 0.763449 -1.010652 3.177960 H 1.042231 -2.622884 3.142221 C 0.902369 -1.704339 1.383707 H 1.331195 -0.776412 1.030896 H 1.377089 -2.535472 0.815778 H -0.152722 -1.646336 1.244983 Methylamine-30water-NPT-pos-1_09819 FINAL SINGLE POINT ENERGY -95.738641224314 Magnitude (Debye) : 1.54340 N 1.354875 -1.713649 2.769853 H 0.786259 -1.022028 3.171754 H 1.039952 -2.628735 3.145137 C 0.901672 -1.698967 1.378314 H 1.326615 -0.785364 1.039999 H 1.369543 -2.520831 0.826451 H -0.162476 -1.661994 1.278646 Methylamine-30water-NPT-pos-1_09820 FINAL SINGLE POINT ENERGY -95.738690221537 Magnitude (Debye) : 1.52787 N 1.357919 -1.718434 2.771575 H 0.804119 -1.022332 3.176783 H 1.040801 -2.626929 3.148608 C 0.902145 -1.693892 1.372937 H 1.323454 -0.786360 1.039107 H 1.357906 -2.505509 0.839317 H -0.179933 -1.680277 1.311943 Methylamine-30water-NPT-pos-1_09821 FINAL SINGLE POINT ENERGY -95.739599943651 Magnitude (Debye) : 1.50221 N 1.360808 -1.724827 2.772769 H 0.815893 -1.010265 3.193666 H 1.044098 -2.618717 3.152616 C 0.903083 -1.689053 1.368206 H 1.321830 -0.776970 1.027697 H 1.345110 -2.494763 0.850397 H -0.200108 -1.700216 1.343843 Methylamine-30water-NPT-pos-1_09822 FINAL SINGLE POINT ENERGY -95.739864582782 Magnitude (Debye) : 1.47307 N 1.363437 -1.732093 2.773469 H 0.825548 -0.991192 3.218797 H 1.048271 -2.607788 3.158020 C 0.903826 -1.684105 1.364610 H 1.320157 -0.759182 1.007153 H 1.334007 -2.493389 0.856057 H -0.217104 -1.720530 1.373110 Methylamine-30water-NPT-pos-1_09823 FINAL SINGLE POINT ENERGY -95.739099880653 Magnitude (Debye) : 1.44774 N 1.365657 -1.739196 2.773785 H 0.838686 -0.973198 3.246591 H 1.051261 -2.599123 3.166172 C 0.904006 -1.678705 1.362366 H 1.315862 -0.738297 0.980322 H 1.325943 -2.503061 0.854710 H -0.226239 -1.739781 1.398373 Methylamine-30water-NPT-pos-1_09824 FINAL SINGLE POINT ENERGY -95.738356922264 Magnitude (Debye) : 1.43144 N 1.367435 -1.745266 2.773817 H 0.859343 -0.962826 3.272046 H 1.051331 -2.596760 3.178011 C 0.903589 -1.672814 1.361383 H 1.306600 -0.720382 0.950603 H 1.320112 -2.520944 0.847634 H -0.225084 -1.756603 1.418370 Methylamine-30water-NPT-pos-1_09825 FINAL SINGLE POINT ENERGY -95.738428390568 Magnitude (Debye) : 1.42553 N 1.368848 -1.749904 2.773670 H 0.888994 -0.963330 3.291948 H 1.047952 -2.601464 3.192990 C 0.902770 -1.666720 1.361375 H 1.291060 -0.710221 0.921157 H 1.314416 -2.541139 0.838051 H -0.213764 -1.769904 1.432182 Methylamine-30water-NPT-pos-1_09826 FINAL SINGLE POINT ENERGY -95.739051415087 Magnitude (Debye) : 1.42699 N 1.370037 -1.753243 2.773471 H 0.926738 -0.974410 3.305234 H 1.042003 -2.610317 3.208790 C 0.901847 -1.660882 1.362025 H 1.269199 -0.710323 0.894434 H 1.306856 -2.557469 0.829463 H -0.194969 -1.779014 1.439385 Methylamine-30water-NPT-pos-1_09827 FINAL SINGLE POINT ENERGY -95.739292475641 Magnitude (Debye) : 1.42938 N 1.371213 -1.755811 2.773294 H 0.969709 -0.992269 3.313173 H 1.035096 -2.618640 3.222197 C 0.901145 -1.655773 1.363092 H 1.242186 -0.720633 0.871884 H 1.296369 -2.565451 0.824498 H -0.173728 -1.783798 1.440130 Methylamine-30water-NPT-pos-1_09828 FINAL SINGLE POINT ENERGY -95.738674182827 Magnitude (Debye) : 1.42525 N 1.372656 -1.758333 2.773061 H 1.013710 -1.010036 3.319327 H 1.028693 -2.622387 3.230365 C 0.900952 -1.651809 1.364477 H 1.212212 -0.738545 0.853749 H 1.283035 -2.563097 0.824445 H -0.156582 -1.784649 1.435103 Methylamine-30water-NPT-pos-1_09829 FINAL SINGLE POINT ENERGY -95.738102083107 Magnitude (Debye) : 1.40876 N 1.374651 -1.761487 2.772540 H 1.054552 -1.019695 3.328416 H 1.023527 -2.619573 3.231668 C 0.901401 -1.649320 1.366251 H 1.182170 -0.759260 0.839007 H 1.267980 -2.551102 0.829141 H -0.149685 -1.782272 1.425350 Methylamine-30water-NPT-pos-1_09830 FINAL SINGLE POINT ENERGY -95.738555395685 Magnitude (Debye) : 1.37758 N 1.377360 -1.765570 2.771518 H 1.090044 -1.016297 3.343318 H 1.019342 -2.610741 3.226096 C 0.902310 -1.648498 1.368653 H 1.155100 -0.776837 0.825751 H 1.253192 -2.532809 0.836976 H -0.156124 -1.777281 1.412023 Methylamine-30water-NPT-pos-1_09831 FINAL SINGLE POINT ENERGY -95.739045510744 Magnitude (Debye) : 1.33448 N 1.380776 -1.770263 2.770006 H 1.120896 -1.001507 3.362266 H 1.014860 -2.598837 3.215307 C 0.903144 -1.649286 1.372004 H 1.133424 -0.786256 0.812274 H 1.241218 -2.513809 0.845082 H -0.174297 -1.769943 1.396255 Methylamine-30water-NPT-pos-1_09832 FINAL SINGLE POINT ENERGY -95.738414808316 Magnitude (Debye) : 1.28762 N 1.384815 -1.774783 2.768196 H 1.149304 -0.982135 3.379826 H 1.008032 -2.588400 3.202233 C 0.903190 -1.651289 1.376515 H 1.118367 -0.785692 0.798492 H 1.234580 -2.500578 0.850037 H -0.198854 -1.760315 1.379219 Methylamine-30water-NPT-pos-1_09833 FINAL SINGLE POINT ENERGY -95.737530272038 Magnitude (Debye) : 1.24847 N 1.389408 -1.778333 2.766289 H 1.177054 -0.965632 3.390333 H 0.996810 -2.583689 3.190001 C 0.901833 -1.653901 1.382108 H 1.109986 -0.777233 0.786464 H 1.234796 -2.497816 0.849341 H -0.223243 -1.748580 1.362193 Methylamine-30water-NPT-pos-1_09834 FINAL SINGLE POINT ENERGY -95.737629194275 Magnitude (Debye) : 1.22744 N 1.394477 -1.780497 2.764437 H 1.204771 -0.957060 3.390243 H 0.980375 -2.586169 3.180505 C 0.898766 -1.656629 1.388359 H 1.107713 -0.765409 0.779460 H 1.241473 -2.505835 0.843006 H -0.241830 -1.735247 1.346519 Methylamine-30water-NPT-pos-1_09835 FINAL SINGLE POINT ENERGY -95.738508977609 Magnitude (Debye) : 1.22955 N 1.399884 -1.781393 2.762754 H 1.232015 -0.958083 3.378856 H 0.959952 -2.593298 3.173697 C 0.894022 -1.659289 1.394613 H 1.110858 -0.755010 0.780500 H 1.252329 -2.520490 0.833718 H -0.250944 -1.721123 1.333486 Methylamine-30water-NPT-pos-1_09836 FINAL SINGLE POINT ENERGY -95.739296196340 Magnitude (Debye) : 1.25268 N 1.405439 -1.781586 2.761276 H 1.257587 -0.966739 3.358359 H 0.938368 -2.599972 3.168315 C 0.887901 -1.661935 1.400203 H 1.118843 -0.749578 0.791384 H 1.264174 -2.535717 0.825340 H -0.249255 -1.707181 1.324203 Methylamine-30water-NPT-pos-1_09837 FINAL SINGLE POINT ENERGY -95.739590658482 Magnitude (Debye) : 1.28929 N 1.410963 -1.781887 2.759881 H 1.279853 -0.977538 3.333568 H 0.918790 -2.601179 3.163144 C 0.880892 -1.664714 1.404639 H 1.131271 -0.750752 0.812333 H 1.274000 -2.546189 0.821219 H -0.237951 -1.694402 1.319472 Methylamine-30water-NPT-pos-1_09838 FINAL SINGLE POINT ENERGY -95.739832686201 Magnitude (Debye) : 1.33014 N 1.416326 -1.783129 2.758297 H 1.297170 -0.982690 3.310766 H 0.903611 -2.593869 3.157836 C 0.873609 -1.667777 1.407693 H 1.147941 -0.758109 0.841995 H 1.279616 -2.548673 0.823265 H -0.220823 -1.683616 1.319658 Methylamine-30water-NPT-pos-1_09839 FINAL SINGLE POINT ENERGY -95.740755219575 Magnitude (Debye) : 1.36721 N 1.421457 -1.785850 2.756276 H 1.308504 -0.975824 3.294887 H 0.893781 -2.577695 3.153181 C 0.866749 -1.671255 1.409421 H 1.168864 -0.769299 0.877650 H 1.279917 -2.542419 0.831673 H -0.203982 -1.675356 1.324634 Methylamine-30water-NPT-pos-1_09840 FINAL SINGLE POINT ENERGY -95.741819125833 Magnitude (Debye) : 1.39539 N 1.426334 -1.789963 2.753817 H 1.313951 -0.956712 3.286388 H 0.888490 -2.555044 3.151092 C 0.860962 -1.675221 1.410128 H 1.194171 -0.780595 0.915707 H 1.275003 -2.529224 0.844901 H -0.194502 -1.669715 1.333864 Methylamine-30water-NPT-pos-1_09841 FINAL SINGLE POINT ENERGY -95.741735114880 Magnitude (Debye) : 1.41313 N 1.430989 -1.794770 2.751162 H 1.314639 -0.931695 3.281398 H 0.885269 -2.530449 3.154344 C 0.856643 -1.679612 1.410275 H 1.223794 -0.788123 0.952559 H 1.266198 -2.513323 0.859775 H -0.197566 -1.666306 1.346667 Methylamine-30water-NPT-pos-1_09842 FINAL SINGLE POINT ENERGY -95.740581360088 Magnitude (Debye) : 1.42201 N 1.435480 -1.799380 2.748601 H 1.312132 -0.909220 3.274923 H 0.880906 -2.508972 3.165786 C 0.853746 -1.684115 1.410353 H 1.256868 -0.789584 0.985550 H 1.255798 -2.500776 0.871911 H -0.213471 -1.664387 1.362430 Methylamine-30water-NPT-pos-1_09843 FINAL SINGLE POINT ENERGY -95.739578957327 Magnitude (Debye) : 1.42622 N 1.439800 -1.803168 2.746375 H 1.307938 -0.895723 3.263421 H 0.873316 -2.493702 3.186951 C 0.851860 -1.688206 1.410761 H 1.291275 -0.785467 1.013454 H 1.246220 -2.497667 0.876903 H -0.237283 -1.663113 1.380559 Methylamine-30water-NPT-pos-1_09844 FINAL SINGLE POINT ENERGY -95.739299868179 Magnitude (Debye) : 1.43163 N 1.443777 -1.806009 2.744708 H 1.303266 -0.894030 3.245602 H 0.863170 -2.484031 3.216792 C 0.850547 -1.691413 1.411696 H 1.323842 -0.778719 1.036119 H 1.238571 -2.507098 0.872318 H -0.261540 -1.661764 1.400290 Methylamine-30water-NPT-pos-1_09845 FINAL SINGLE POINT ENERGY -95.738937750632 Magnitude (Debye) : 1.44364 N 1.447116 -1.808222 2.743809 H 1.298892 -0.903097 3.222375 H 0.853606 -2.476532 3.251791 C 0.849600 -1.693604 1.413096 H 1.351162 -0.773227 1.053753 H 1.231738 -2.527096 0.859147 H -0.279360 -1.659823 1.420654 Methylamine-30water-NPT-pos-1_09846 FINAL SINGLE POINT ENERGY -95.737714049099 Magnitude (Debye) : 1.46470 N 1.449543 -1.810392 2.743796 H 1.295074 -0.918127 3.196580 H 0.848381 -2.467417 3.287401 C 0.849056 -1.695027 1.414714 H 1.370464 -0.772283 1.066431 H 1.223111 -2.551731 0.841182 H -0.286148 -1.656953 1.440606 Methylamine-30water-NPT-pos-1_09847 FINAL SINGLE POINT ENERGY -95.736269519188 Magnitude (Debye) : 1.49318 N 1.450927 -1.813176 2.744638 H 1.291544 -0.931376 3.172376 H 0.850214 -2.454362 3.319560 C 0.849063 -1.696129 1.416270 H 1.380159 -0.777677 1.073949 H 1.210133 -2.574222 0.823044 H -0.280144 -1.652911 1.459195 Methylamine-30water-NPT-pos-1_09848 FINAL SINGLE POINT ENERGY -95.736158031334 Magnitude (Debye) : 1.52439 N 1.451315 -1.817077 2.746199 H 1.287859 -0.934837 3.153758 H 0.859999 -2.437123 3.345639 C 0.849781 -1.697392 1.417566 H 1.380082 -0.789363 1.075845 H 1.191329 -2.589335 0.808587 H -0.262530 -1.647488 1.475699 Methylamine-30water-NPT-pos-1_09849 FINAL SINGLE POINT ENERGY -95.737614295370 Magnitude (Debye) : 1.55210 N 1.450891 -1.822143 2.748364 H 1.284155 -0.924848 3.142441 H 0.876609 -2.417463 3.364958 C 0.851357 -1.699259 1.418540 H 1.371533 -0.805475 1.071443 H 1.166563 -2.594381 0.800181 H -0.237386 -1.640449 1.489734 Methylamine-30water-NPT-pos-1_09850 FINAL SINGLE POINT ENERGY -95.738733917241 Magnitude (Debye) : 1.57013 N 1.449930 -1.827812 2.751080 H 1.281617 -0.904762 3.136992 H 0.897003 -2.398787 3.378985 C 0.853924 -1.702093 1.419279 H 1.357086 -0.822666 1.059940 H 1.136914 -2.589463 0.798462 H -0.211288 -1.631483 1.501331 Methylamine-30water-NPT-pos-1_09851 FINAL SINGLE POINT ENERGY -95.738303397799 Magnitude (Debye) : 1.57383 N 1.448766 -1.833147 2.754263 H 1.281957 -0.882441 3.134325 H 0.916837 -2.385402 3.390956 C 0.857550 -1.706099 1.420009 H 1.340010 -0.836992 1.040647 H 1.104422 -2.577501 0.802229 H -0.191836 -1.620187 1.510892 Methylamine-30water-NPT-pos-1_09852 FINAL SINGLE POINT ENERGY -95.737477331712 Magnitude (Debye) : 1.56068 N 1.447739 -1.837256 2.757751 H 1.286551 -0.865736 3.131724 H 0.931907 -2.381068 3.404405 C 0.862122 -1.711193 1.421067 H 1.323256 -0.845463 1.013513 H 1.071717 -2.564011 0.808503 H -0.184734 -1.606193 1.518942 Methylamine-30water-NPT-pos-1_09853 FINAL SINGLE POINT ENERGY -95.737644818950 Magnitude (Debye) : 1.53068 N 1.447065 -1.839624 2.761412 H 1.295981 -0.859760 3.127813 H 0.940113 -2.387070 3.420713 C 0.867239 -1.716916 1.422817 H 1.308470 -0.847642 0.979761 H 1.041400 -2.556051 0.813166 H -0.190839 -1.589509 1.525737 Methylamine-30water-NPT-pos-1_09854 FINAL SINGLE POINT ENERGY -95.738555008875 Magnitude (Debye) : 1.48781 N 1.446769 -1.840236 2.765239 H 1.310006 -0.865981 3.122688 H 0.942383 -2.401324 3.437686 C 0.872283 -1.722580 1.425490 H 1.295808 -0.846064 0.942132 H 1.015231 -2.559646 0.812726 H -0.205891 -1.570828 1.531087 Methylamine-30water-NPT-pos-1_09855 FINAL SINGLE POINT ENERGY -95.738924613127 Magnitude (Debye) : 1.44022 N 1.446753 -1.839515 2.769285 H 1.327698 -0.881984 3.117825 H 0.941609 -2.419516 3.450765 C 0.876632 -1.727631 1.429007 H 1.284638 -0.845011 0.904343 H 0.993634 -2.576533 0.806669 H -0.223135 -1.551492 1.534552 Methylamine-30water-NPT-pos-1_09856 FINAL SINGLE POINT ENERGY -95.737902636296 Magnitude (Debye) : 1.39741 N 1.446917 -1.838179 2.773501 H 1.347660 -0.901611 3.115899 H 0.940845 -2.437161 3.455533 C 0.879806 -1.731898 1.432953 H 1.274390 -0.848725 0.870134 H 0.976009 -2.603169 0.798204 H -0.236261 -1.533142 1.535770 Methylamine-30water-NPT-pos-1_09857 FINAL SINGLE POINT ENERGY -95.736453895576 Magnitude (Debye) : 1.36660 N 1.447234 -1.837031 2.777665 H 1.368401 -0.916413 3.120217 H 0.942136 -2.451068 3.449463 C 0.881494 -1.735530 1.436776 H 1.265036 -0.860115 0.842453 H 0.961502 -2.633123 0.792479 H -0.240981 -1.517314 1.534652 Methylamine-30water-NPT-pos-1_09858 FINAL SINGLE POINT ENERGY -95.736630572238 Magnitude (Debye) : 1.35047 N 1.447749 -1.836644 2.781457 H 1.388806 -0.919623 3.133283 H 0.946032 -2.460010 3.432590 C 0.881542 -1.738813 1.440012 H 1.257204 -0.880212 0.822976 H 0.949483 -2.660236 0.794208 H -0.235514 -1.505161 1.531449 Methylamine-30water-NPT-pos-1_09859 FINAL SINGLE POINT ENERGY -95.738547480324 Magnitude (Debye) : 1.34696 N 1.448582 -1.837005 2.784598 H 1.408342 -0.910969 3.155000 H 0.951435 -2.464964 3.407560 C 0.879955 -1.742054 1.442421 H 1.252159 -0.908073 0.811865 H 0.939631 -2.680391 0.806353 H -0.220647 -1.497248 1.526728 Methylamine-30water-NPT-pos-1_09860 FINAL SINGLE POINT ENERGY -95.740189808296 Magnitude (Debye) : 1.35050 N 1.449936 -1.837498 2.786919 H 1.426680 -0.897015 3.182374 H 0.955747 -2.468949 3.379157 C 0.876903 -1.745547 1.444020 H 1.251708 -0.940937 0.807693 H 0.931848 -2.692060 0.829793 H -0.199708 -1.493395 1.521310 Methylamine-30water-NPT-pos-1_09861 FINAL SINGLE POINT ENERGY -95.740521282696 Magnitude (Debye) : 1.35422 N 1.452058 -1.837307 2.788339 H 1.443262 -0.886516 3.211158 H 0.955714 -2.475958 3.352900 C 0.872731 -1.749545 1.445064 H 1.257995 -0.974715 0.807650 H 0.926168 -2.696374 0.863389 H -0.178303 -1.492585 1.516157 Methylamine-30water-NPT-pos-1_09862 FINAL SINGLE POINT ENERGY -95.740516881341 Magnitude (Debye) : 1.35254 N 1.455104 -1.835872 2.788898 H 1.457270 -0.886096 3.237611 H 0.949259 -2.488584 3.332644 C 0.867911 -1.754166 1.445979 H 1.273004 -1.005091 0.808310 H 0.922680 -2.697042 0.904207 H -0.163280 -1.493071 1.512181 Methylamine-30water-NPT-pos-1_09863 FINAL SINGLE POINT ENERGY -95.741253236763 Magnitude (Debye) : 1.34329 N 1.458999 -1.833164 2.788805 H 1.467830 -0.898503 3.259432 H 0.937217 -2.505779 3.318768 C 0.862926 -1.759257 1.447226 H 1.297670 -1.029194 0.807027 H 0.921454 -2.699867 0.948025 H -0.160391 -1.492910 1.509965 Methylamine-30water-NPT-pos-1_09864 FINAL SINGLE POINT ENERGY -95.742482635432 Magnitude (Debye) : 1.32850 N 1.463438 -1.829667 2.788344 H 1.474239 -0.922339 3.276147 H 0.923127 -2.523214 3.308845 C 0.858111 -1.764342 1.449139 H 1.330953 -1.046971 0.803228 H 0.922417 -2.711120 0.990441 H -0.171340 -1.490844 1.509504 Methylamine-30water-NPT-pos-1_09865 FINAL SINGLE POINT ENERGY -95.742972117285 Magnitude (Debye) : 1.31345 N 1.468029 -1.826168 2.787691 H 1.476100 -0.952286 3.289287 H 0.911339 -2.535882 3.299857 C 0.853579 -1.768837 1.451786 H 1.369658 -1.061052 0.798480 H 0.925155 -2.734499 1.028484 H -0.192623 -1.486894 1.510188 Methylamine-30water-NPT-pos-1_09866 FINAL SINGLE POINT ENERGY -95.741868339826 Magnitude (Debye) : 1.30456 N 1.472426 -1.823513 2.786803 H 1.473323 -0.980132 3.302142 H 0.905270 -2.540396 3.289824 C 0.849311 -1.772416 1.454968 H 1.409286 -1.075211 0.795304 H 0.928756 -2.768479 1.061595 H -0.217388 -1.482133 1.511076 Methylamine-30water-NPT-pos-1_09867 FINAL SINGLE POINT ENERGY -95.739880433449 Magnitude (Debye) : 1.30691 N 1.476421 -1.822339 2.785500 H 1.465980 -0.997746 3.318293 H 0.906554 -2.536016 3.278380 C 0.845289 -1.775160 1.458351 H 1.445288 -1.092748 0.795843 H 0.931891 -2.806835 1.090969 H -0.238475 -1.477967 1.511264 Methylamine-30water-NPT-pos-1_09868 FINAL SINGLE POINT ENERGY -95.738229728069 Magnitude (Debye) : 1.32235 N 1.479991 -1.822743 2.783680 H 1.454214 -1.001591 3.338803 H 0.914746 -2.524828 3.266821 C 0.841553 -1.777429 1.461638 H 1.474026 -1.115590 0.801106 H 0.933145 -2.841844 1.118073 H -0.250508 -1.475522 1.510121 Methylamine-30water-NPT-pos-1_09869 FINAL SINGLE POINT ENERGY -95.736971857921 Magnitude (Debye) : 1.34900 N 1.483289 -1.824173 2.781474 H 1.438379 -0.994715 3.360582 H 0.927397 -2.511419 3.257918 C 0.838202 -1.779669 1.464659 H 1.493331 -1.144030 0.810729 H 0.931343 -2.867203 1.143725 H -0.250736 -1.475306 1.507368 Methylamine-30water-NPT-pos-1_09870 FINAL SINGLE POINT ENERGY -95.736058489206 Magnitude (Debye) : 1.38244 N 1.486563 -1.825723 2.779162 H 1.419226 -0.983818 3.378111 H 0.940813 -2.501726 3.255229 C 0.835363 -1.782316 1.467395 H 1.502794 -1.176780 0.822971 H 0.925719 -2.879372 1.167910 H -0.239260 -1.477079 1.503064 Methylamine-30water-NPT-pos-1_09871 FINAL SINGLE POINT ENERGY -95.736016241841 Magnitude (Debye) : 1.41782 N 1.490010 -1.826591 2.777060 H 1.397833 -0.975133 3.386372 H 0.951892 -2.500575 3.261509 C 0.833187 -1.785755 1.469969 H 1.503894 -1.211165 0.834830 H 0.915946 -2.877899 1.189920 H -0.219042 -1.479775 1.497553 Methylamine-30water-NPT-pos-1_09872 FINAL SINGLE POINT ENERGY -95.736668607094 Magnitude (Debye) : 1.45079 N 1.493623 -1.826413 2.775510 H 1.375337 -0.972362 3.382517 H 0.960240 -2.508939 3.276790 C 0.831847 -1.790282 1.472622 H 1.499809 -1.243558 0.842411 H 0.902110 -2.865458 1.208509 H -0.195635 -1.481525 1.491390 Methylamine-30water-NPT-pos-1_09873 FINAL SINGLE POINT ENERGY -95.737264660052 Magnitude (Debye) : 1.47745 N 1.497184 -1.825333 2.774870 H 1.352678 -0.976196 3.366286 H 0.968431 -2.523500 3.297963 C 0.831527 -1.796012 1.475653 H 1.494515 -1.270281 0.841821 H 0.884629 -2.847732 1.222044 H -0.176063 -1.479919 1.485232 Methylamine-30water-NPT-pos-1_09874 FINAL SINGLE POINT ENERGY -95.737941056262 Magnitude (Debye) : 1.49476 N 1.500413 -1.823833 2.775377 H 1.330363 -0.984329 3.339929 H 0.980101 -2.538979 3.320372 C 0.832379 -1.802764 1.479300 H 1.491091 -1.288935 0.830682 H 0.864092 -2.832674 1.228725 H -0.166258 -1.472747 1.479698 Methylamine-30water-NPT-pos-1_09875 FINAL SINGLE POINT ENERGY -95.739325401482 Magnitude (Debye) : 1.50107 N 1.503116 -1.822526 2.777021 H 1.308270 -0.991741 3.307810 H 0.997991 -2.550729 3.339774 C 0.834418 -1.810054 1.483595 H 1.490135 -1.299486 0.809515 H 0.840998 -2.828168 1.227075 H -0.167944 -1.459109 1.475282 Methylamine-30water-NPT-pos-1_09876 FINAL SINGLE POINT ENERGY -95.741342578712 Magnitude (Debye) : 1.49672 N 1.505252 -1.821973 2.779545 H 1.285684 -0.992045 3.275271 H 1.023123 -2.556084 3.353494 C 0.837459 -1.817365 1.488283 H 1.489732 -1.304176 0.781795 H 0.815625 -2.838135 1.216774 H -0.177618 -1.440080 1.472390 Methylamine-30water-NPT-pos-1_09877 FINAL SINGLE POINT ENERGY -95.742998854376 Magnitude (Debye) : 1.48418 N 1.506914 -1.822444 2.782593 H 1.261945 -0.980693 3.246430 H 1.054723 -2.554770 3.360910 C 0.841159 -1.824489 1.492868 H 1.486942 -1.306361 0.752550 H 0.788274 -2.859975 1.199332 H -0.188733 -1.418296 1.471404 Methylamine-30water-NPT-pos-1_09878 FINAL SINGLE POINT ENERGY -95.742898370957 Magnitude (Debye) : 1.46731 N 1.508254 -1.823669 2.785871 H 1.237536 -0.958491 3.222303 H 1.090411 -2.548997 3.363644 C 0.845105 -1.831581 1.496762 H 1.479377 -1.309239 0.726666 H 0.759676 -2.886289 1.177821 H -0.194823 -1.396896 1.472682 Methylamine-30water-NPT-pos-1_09879 FINAL SINGLE POINT ENERGY -95.740736484446 Magnitude (Debye) : 1.45041 N 1.509432 -1.824862 2.789128 H 1.214430 -0.931627 3.201329 H 1.126621 -2.543156 3.365379 C 0.848901 -1.838952 1.499446 H 1.466034 -1.315102 0.707770 H 0.731049 -2.908950 1.155849 H -0.191433 -1.378613 1.476522 Methylamine-30water-NPT-pos-1_09880 FINAL SINGLE POINT ENERGY -95.738317347910 Magnitude (Debye) : 1.43760 N 1.510601 -1.825080 2.792095 H 1.195202 -0.908059 3.181554 H 1.159629 -2.542409 3.370666 C 0.852213 -1.846891 1.500590 H 1.447489 -1.325049 0.697714 H 0.703809 -2.921964 1.136622 H -0.176781 -1.365260 1.483114 Methylamine-30water-NPT-pos-1_09881 FINAL SINGLE POINT ENERGY -95.737638646805 Magnitude (Debye) : 1.43174 N 1.511860 -1.823674 2.794551 H 1.181911 -0.894019 3.162104 H 1.187138 -2.549751 3.382409 C 0.854809 -1.855607 1.500096 H 1.425817 -1.338919 0.696361 H 0.679239 -2.922436 1.122460 H -0.151840 -1.357466 1.492534 Methylamine-30water-NPT-pos-1_09882 FINAL SINGLE POINT ENERGY -95.738256746171 Magnitude (Debye) : 1.43350 N 1.513222 -1.820585 2.796461 H 1.175457 -0.892379 3.143494 H 1.209185 -2.563514 3.399667 C 0.856585 -1.865234 1.498125 H 1.404388 -1.355329 0.701548 H 0.658216 -2.910681 1.114586 H -0.120222 -1.354509 1.504749 Methylamine-30water-NPT-pos-1_09883 FINAL SINGLE POINT ENERGY -95.738015050989 Magnitude (Debye) : 1.44096 N 1.514684 -1.816319 2.797957 H 1.175341 -0.902162 3.127425 H 1.227370 -2.578210 3.418213 C 0.857590 -1.875816 1.495085 H 1.387436 -1.371888 0.709376 H 0.640990 -2.890205 1.112990 H -0.087753 -1.354299 1.519634 Methylamine-30water-NPT-pos-1_09884 FINAL SINGLE POINT ENERGY -95.735959040909 Magnitude (Debye) : 1.44954 N 1.516310 -1.811711 2.799154 H 1.179608 -0.918532 3.116475 H 1.243408 -2.587795 3.433135 C 0.858024 -1.887216 1.491552 H 1.379137 -1.385839 0.715258 H 0.626981 -2.867622 1.116334 H -0.061245 -1.353794 1.536973 Methylamine-30water-NPT-pos-1_09885 FINAL SINGLE POINT ENERGY -95.733722737352 Magnitude (Debye) : 1.45364 N 1.518269 -1.807676 2.800028 H 1.185162 -0.933698 3.113623 H 1.258328 -2.588265 3.440965 C 0.858179 -1.898979 1.488112 H 1.382175 -1.395257 0.715827 H 0.614754 -2.851846 1.122116 H -0.046113 -1.350209 1.556335 Methylamine-30water-NPT-pos-1_09886 FINAL SINGLE POINT ENERGY -95.733825279351 Magnitude (Debye) : 1.45003 N 1.520762 -1.804912 2.800426 H 1.188932 -0.940003 3.121176 H 1.272313 -2.578732 3.440621 C 0.858295 -1.910336 1.485176 H 1.396459 -1.400244 0.710710 H 0.602525 -2.851385 1.127611 H -0.043830 -1.342668 1.576804 Methylamine-30water-NPT-pos-1_09887 FINAL SINGLE POINT ENERGY -95.735992614631 Magnitude (Debye) : 1.44035 N 1.523902 -1.803548 2.800172 H 1.189728 -0.934755 3.139161 H 1.284731 -2.561656 3.433686 C 0.858431 -1.920515 1.482851 H 1.419075 -1.403054 0.702563 H 0.589392 -2.869837 1.131582 H -0.051387 -1.332938 1.596758 Methylamine-30water-NPT-pos-1_09888 FINAL SINGLE POINT ENERGY -95.736881799530 Magnitude (Debye) : 1.42989 N 1.527661 -1.803009 2.799133 H 1.189025 -0.922213 3.164564 H 1.294216 -2.542514 3.424254 C 0.858440 -1.929140 1.480979 H 1.445528 -1.407007 0.695365 H 0.576313 -2.903290 1.135263 H -0.063294 -1.324482 1.614054 Methylamine-30water-NPT-pos-1_09889 FINAL SINGLE POINT ENERGY -95.735233421526 Magnitude (Debye) : 1.42431 N 1.531946 -1.802358 2.797224 H 1.189627 -0.910140 3.192529 H 1.299033 -2.528287 3.417761 C 0.858084 -1.936271 1.479311 H 1.471259 -1.415165 0.692583 H 0.565642 -2.942829 1.141368 H -0.074130 -1.320820 1.626523 Methylamine-30water-NPT-pos-1_09890 FINAL SINGLE POINT ENERGY -95.733547550089 Magnitude (Debye) : 1.42723 N 1.536666 -1.800846 2.794471 H 1.193886 -0.905219 3.218287 H 1.297993 -2.524149 3.418213 C 0.857181 -1.942190 1.477673 H 1.492668 -1.429519 0.696165 H 0.559831 -2.979188 1.152394 H -0.080085 -1.324378 1.632456 Methylamine-30water-NPT-pos-1_09891 FINAL SINGLE POINT ENERGY -95.733960155137 Magnitude (Debye) : 1.43976 N 1.541718 -1.798308 2.791141 H 1.202836 -0.910817 3.238395 H 1.291485 -2.530135 3.425288 C 0.855672 -1.947237 1.476043 H 1.507623 -1.450700 0.706248 H 0.560563 -3.005607 1.169740 H -0.079503 -1.335992 1.630870 Methylamine-30water-NPT-pos-1_09892 FINAL SINGLE POINT ENERGY -95.735954499188 Magnitude (Debye) : 1.46071 N 1.546981 -1.795161 2.787696 H 1.216091 -0.926584 3.251245 H 1.281556 -2.541440 3.434512 C 0.853635 -1.951755 1.474549 H 1.515677 -1.477980 0.721155 H 0.568490 -3.018674 1.193608 H -0.073009 -1.354787 1.621599 Methylamine-30water-NPT-pos-1_09893 FINAL SINGLE POINT ENERGY -95.737731524124 Magnitude (Debye) : 1.48702 N 1.552359 -1.792143 2.784553 H 1.231979 -0.948642 3.257253 H 1.270937 -2.551904 3.440285 C 0.851281 -1.956068 1.473449 H 1.518150 -1.509401 0.737545 H 0.583251 -3.018400 1.223178 H -0.063468 -1.378231 1.605269 Methylamine-30water-NPT-pos-1_09894 FINAL SINGLE POINT ENERGY -95.738042565873 Magnitude (Debye) : 1.51367 N 1.557816 -1.790043 2.781888 H 1.247854 -0.970212 3.258783 H 1.262055 -2.556940 3.438498 C 0.848935 -1.960425 1.473094 H 1.517894 -1.542118 0.750843 H 0.603520 -3.008261 1.256820 H -0.055625 -1.402456 1.583119 Methylamine-30water-NPT-pos-1_09895 FINAL SINGLE POINT ENERGY -95.737590135829 Magnitude (Debye) : 1.53422 N 1.563363 -1.789504 2.779628 H 1.260849 -0.983491 3.259306 H 1.256507 -2.554673 3.427573 C 0.847001 -1.964879 1.473869 H 1.518415 -1.573115 0.756314 H 0.627133 -2.995122 1.292340 H -0.054841 -1.423204 1.556638 Methylamine-30water-NPT-pos-1_09896 FINAL SINGLE POINT ENERGY -95.738264493855 Magnitude (Debye) : 1.54306 N 1.568993 -1.790749 2.777580 H 1.269215 -0.983290 3.261329 H 1.254779 -2.546097 3.408649 C 0.845865 -1.969170 1.476065 H 1.522215 -1.600260 0.750802 H 0.651461 -2.988098 1.327436 H -0.064645 -1.437481 1.527099 Methylamine-30water-NPT-pos-1_09897 FINAL SINGLE POINT ENERGY -95.740182565552 Magnitude (Debye) : 1.53830 N 1.574619 -1.793373 2.775583 H 1.273420 -0.970307 3.264358 H 1.256084 -2.534903 3.385451 C 0.845750 -1.972809 1.479712 H 1.529239 -1.623086 0.734279 H 0.674192 -2.995099 1.360353 H -0.084368 -1.445059 1.495385 Methylamine-30water-NPT-pos-1_09898 FINAL SINGLE POINT ENERGY -95.741208574306 Magnitude (Debye) : 1.52237 N 1.580101 -1.796440 2.773507 H 1.275750 -0.950450 3.265283 H 1.258460 -2.526746 3.363638 C 0.846642 -1.975475 1.484500 H 1.536830 -1.642658 0.709899 H 0.694125 -3.018044 1.390324 H -0.109157 -1.448426 1.462327 Methylamine-30water-NPT-pos-1_09899 FINAL SINGLE POINT ENERGY -95.740172152463 Magnitude (Debye) : 1.50035 N 1.585302 -1.798908 2.771216 H 1.278826 -0.931093 3.260676 H 1.259608 -2.527106 3.348940 C 0.848360 -1.977321 1.489889 H 1.541241 -1.660690 0.682539 H 0.711140 -3.051385 1.417261 H -0.132392 -1.451250 1.429115 Methylamine-30water-NPT-pos-1_09900 FINAL SINGLE POINT ENERGY -95.738142365908 Magnitude (Debye) : 1.47770 N 1.590074 -1.800114 2.768668 H 1.284470 -0.917950 3.248575 H 1.258493 -2.537814 3.344242 C 0.850687 -1.978863 1.495295 H 1.539321 -1.678682 0.657063 H 0.725486 -3.085795 1.441106 H -0.148272 -1.456778 1.397368 Methylamine-30water-NPT-pos-1_09901 FINAL SINGLE POINT ENERGY -95.736467492538 Magnitude (Debye) : 1.45838 N 1.594219 -1.800006 2.765993 H 1.293297 -0.913694 3.229043 H 1.256342 -2.555198 3.348075 C 0.853451 -1.980702 1.500226 H 1.529463 -1.697502 0.637178 H 0.737252 -3.112732 1.461547 H -0.153176 -1.466997 1.368925 Methylamine-30water-NPT-pos-1_09902 FINAL SINGLE POINT ENERGY -95.735723510108 Magnitude (Debye) : 1.44417 N 1.597562 -1.799013 2.763390 H 1.304704 -0.917555 3.204057 H 1.255822 -2.572226 3.356233 C 0.856536 -1.983357 1.504332 H 1.511870 -1.717302 0.624898 H 0.746288 -3.126691 1.478114 H -0.146082 -1.482411 1.345564 Methylamine-30water-NPT-pos-1_09903 FINAL SINGLE POINT ENERGY -95.735827875913 Magnitude (Debye) : 1.43546 N 1.600044 -1.797776 2.760952 H 1.317031 -0.925358 3.177148 H 1.259474 -2.582202 3.364486 C 0.859891 -1.987214 1.507430 H 1.488499 -1.737588 0.620309 H 0.752292 -3.125683 1.490371 H -0.128601 -1.502061 1.328756 Methylamine-30water-NPT-pos-1_09904 FINAL SINGLE POINT ENERGY -95.736264731560 Magnitude (Debye) : 1.43165 N 1.601766 -1.796932 2.758618 H 1.327999 -0.930477 3.152637 H 1.268762 -2.581025 3.370177 C 0.863539 -1.992516 1.509530 H 1.462839 -1.757319 0.621506 H 0.754906 -3.111233 1.498079 H -0.104905 -1.523622 1.319446 Methylamine-30water-NPT-pos-1_09905 FINAL SINGLE POINT ENERGY -95.736565927486 Magnitude (Debye) : 1.43051 N 1.602939 -1.796877 2.756242 H 1.335650 -0.926642 3.134145 H 1.283767 -2.567933 3.372750 C 0.867590 -1.999332 1.510831 H 1.439431 -1.775079 0.624854 H 0.753734 -3.088430 1.501296 H -0.081296 -1.543656 1.317904 Methylamine-30water-NPT-pos-1_09906 FINAL SINGLE POINT ENERGY -95.736525299267 Magnitude (Debye) : 1.42777 N 1.603796 -1.797491 2.753695 H 1.339514 -0.911954 3.122821 H 1.303161 -2.545574 3.373922 C 0.872206 -2.007486 1.511654 H 1.422895 -1.789357 0.625954 H 0.748321 -3.065701 1.500396 H -0.064782 -1.558314 1.323801 Methylamine-30water-NPT-pos-1_09907 FINAL SINGLE POINT ENERGY -95.736590727701 Magnitude (Debye) : 1.41837 N 1.604530 -1.798066 2.750873 H 1.340906 -0.890407 3.116946 H 1.324424 -2.519532 3.377572 C 0.877493 -2.016521 1.512266 H 1.416469 -1.799021 0.621488 H 0.738166 -3.053159 1.495972 H -0.060317 -1.564687 1.336583 Methylamine-30water-NPT-pos-1_09908 FINAL SINGLE POINT ENERGY -95.737988710926 Magnitude (Debye) : 1.39948 N 1.605299 -1.797637 2.747658 H 1.341939 -0.869058 3.113360 H 1.344598 -2.496575 3.388629 C 0.883351 -2.025874 1.512700 H 1.420752 -1.803790 0.611091 H 0.723037 -3.058391 1.488673 H -0.068064 -1.562232 1.355877 Methylamine-30water-NPT-pos-1_09909 FINAL SINGLE POINT ENERGY -95.740547818308 Magnitude (Debye) : 1.37300 N 1.606192 -1.795505 2.743999 H 1.344367 -0.854136 3.109120 H 1.361661 -2.481155 3.410201 C 0.889418 -2.035234 1.512743 H 1.433619 -1.804393 0.597673 H 0.703634 -3.081655 1.479161 H -0.083249 -1.553053 1.381360 Methylamine-30water-NPT-pos-1_09910 FINAL SINGLE POINT ENERGY -95.741981420172 Magnitude (Debye) : 1.34479 N 1.607207 -1.791591 2.740076 H 1.349003 -0.848900 3.102352 H 1.375516 -2.472506 3.440590 C 0.895167 -2.044692 1.512084 H 1.451352 -1.802247 0.585877 H 0.681930 -3.115649 1.468192 H -0.098804 -1.540774 1.412245 Methylamine-30water-NPT-pos-1_09911 FINAL SINGLE POINT ENERGY -95.740949906763 Magnitude (Debye) : 1.32081 N 1.608293 -1.786386 2.736271 H 1.355615 -0.853024 3.092468 H 1.387442 -2.465773 3.473682 C 0.900073 -2.054514 1.510495 H 1.470030 -1.798948 0.580055 H 0.660659 -3.150199 1.456647 H -0.108276 -1.529098 1.446989 Methylamine-30water-NPT-pos-1_09912 FINAL SINGLE POINT ENERGY -95.738639259787 Magnitude (Debye) : 1.30496 N 1.609442 -1.780666 2.732942 H 1.363035 -0.862678 3.080137 H 1.398830 -2.455676 3.502316 C 0.903744 -2.064896 1.507922 H 1.486470 -1.795855 0.582970 H 0.642465 -3.176694 1.445416 H -0.107414 -1.520907 1.483409 Methylamine-30water-NPT-pos-1_09913 FINAL SINGLE POINT ENERGY -95.737149401496 Magnitude (Debye) : 1.29975 N 1.610733 -1.775257 2.730260 H 1.369437 -0.871293 3.066997 H 1.410465 -2.438991 3.521147 C 0.905965 -2.075881 1.504504 H 1.498682 -1.793867 0.595295 H 0.629361 -3.189903 1.435277 H -0.094602 -1.517892 1.519010 Methylamine-30water-NPT-pos-1_09914 FINAL SINGLE POINT ENERGY -95.737603647824 Magnitude (Debye) : 1.30661 N 1.612315 -1.770829 2.728205 H 1.372967 -0.871825 3.054837 H 1.422395 -2.415249 3.527908 C 0.906708 -2.087374 1.500549 H 1.506047 -1.793308 0.615567 H 0.622492 -3.188263 1.426821 H -0.070854 -1.520415 1.551323 Methylamine-30water-NPT-pos-1_09915 FINAL SINGLE POINT ENERGY -95.738834281347 Magnitude (Debye) : 1.32413 N 1.614345 -1.767631 2.726642 H 1.372731 -0.860537 3.044260 H 1.433964 -2.386658 3.523839 C 0.906136 -2.099172 1.496504 H 1.509361 -1.793864 0.640383 H 0.622008 -3.173890 1.420403 H -0.039709 -1.527416 1.578233 Methylamine-30water-NPT-pos-1_09916 FINAL SINGLE POINT ENERGY -95.737883924498 Magnitude (Debye) : 1.34708 N 1.616929 -1.765325 2.725360 H 1.369440 -0.839556 3.033948 H 1.443851 -2.357781 3.513769 C 0.904604 -2.110953 1.492881 H 1.510637 -1.794634 0.664935 H 0.626938 -3.152701 1.416079 H -0.006970 -1.536405 1.598259 Methylamine-30water-NPT-pos-1_09917 FINAL SINGLE POINT ENERGY -95.733884295680 Magnitude (Debye) : 1.36813 N 1.620126 -1.763150 2.724051 H 1.365012 -0.815348 3.021496 H 1.450281 -2.334564 3.505223 C 0.902648 -2.122237 1.490170 H 1.512443 -1.794427 0.684125 H 0.635201 -3.134132 1.413575 H 0.020179 -1.543840 1.610725 Methylamine-30water-NPT-pos-1_09918 FINAL SINGLE POINT ENERGY -95.730547372138 Magnitude (Debye) : 1.38115 N 1.623939 -1.760367 2.722404 H 1.361576 -0.794928 3.004903 H 1.451650 -2.321892 3.505260 C 0.900879 -2.132415 1.488711 H 1.516708 -1.792406 0.694226 H 0.644175 -3.128940 1.412397 H 0.035179 -1.546354 1.615599 Methylamine-30water-NPT-pos-1_09919 FINAL SINGLE POINT ENERGY -95.731326685413 Magnitude (Debye) : 1.38373 N 1.628287 -1.756668 2.720356 H 1.360705 -0.783088 2.983421 H 1.447477 -2.320374 3.515776 C 0.899737 -2.140967 1.488613 H 1.523556 -1.788770 0.694267 H 0.652090 -3.143871 1.412187 H 0.034847 -1.542694 1.613008 Methylamine-30water-NPT-pos-1_09920 FINAL SINGLE POINT ENERGY -95.734166901111 Magnitude (Debye) : 1.37749 N 1.632977 -1.752295 2.718159 H 1.363077 -0.781284 2.957643 H 1.438770 -2.325689 3.532076 C 0.899281 -2.147753 1.489738 H 1.531121 -1.784929 0.686133 H 0.659236 -3.176659 1.413115 H 0.020845 -1.534894 1.602894 Methylamine-30water-NPT-pos-1_09921 FINAL SINGLE POINT ENERGY -95.735300154782 Magnitude (Debye) : 1.36663 N 1.637756 -1.747845 2.716147 H 1.368397 -0.787412 2.929230 H 1.427372 -2.331465 3.546558 C 0.899258 -2.153009 1.491786 H 1.536481 -1.782976 0.673380 H 0.667447 -3.217460 1.415803 H -0.001547 -1.527407 1.585246 Methylamine-30water-NPT-pos-1_09922 FINAL SINGLE POINT ENERGY -95.734407824937 Magnitude (Debye) : 1.35651 N 1.642388 -1.744032 2.714489 H 1.375488 -0.796196 2.900497 H 1.415087 -2.332345 3.552930 C 0.899333 -2.157091 1.494406 H 1.536905 -1.784898 0.659763 H 0.678594 -3.254887 1.420903 H -0.026038 -1.525056 1.560577 Methylamine-30water-NPT-pos-1_09923 FINAL SINGLE POINT ENERGY -95.733945960154 Magnitude (Debye) : 1.35230 N 1.646692 -1.741487 2.713135 H 1.382727 -0.800759 2.873804 H 1.403156 -2.325377 3.548125 C 0.899251 -2.160311 1.497277 H 1.530705 -1.792028 0.648209 H 0.693709 -3.280322 1.428819 H -0.047332 -1.531476 1.530140 Methylamine-30water-NPT-pos-1_09924 FINAL SINGLE POINT ENERGY -95.735852673591 Magnitude (Debye) : 1.35769 N 1.650520 -1.740516 2.711865 H 1.388941 -0.795873 2.850808 H 1.391962 -2.310316 3.532734 C 0.898879 -2.162911 1.500160 H 1.517593 -1.804808 0.640304 H 0.712878 -3.289211 1.439661 H -0.062044 -1.548512 1.495819 Methylamine-30water-NPT-pos-1_09925 FINAL SINGLE POINT ENERGY -95.739227709229 Magnitude (Debye) : 1.37390 N 1.653734 -1.740870 2.710324 H 1.394301 -0.781275 2.832043 H 1.380788 -2.289613 3.511030 C 0.898195 -2.165069 1.502915 H 1.498726 -1.822760 0.636108 H 0.735407 -3.281097 1.453293 H -0.068973 -1.576161 1.459885 Methylamine-30water-NPT-pos-1_09926 FINAL SINGLE POINT ENERGY -95.741426314536 Magnitude (Debye) : 1.39858 N 1.656226 -1.741773 2.708035 H 1.400273 -0.761756 2.817196 H 1.367704 -2.267957 3.490416 C 0.897280 -2.166879 1.505516 H 1.476567 -1.844580 0.634173 H 0.760020 -3.259582 1.469405 H -0.069158 -1.612727 1.424706 Methylamine-30water-NPT-pos-1_09927 FINAL SINGLE POINT ENERGY -95.741380825189 Magnitude (Debye) : 1.42551 N 1.657958 -1.742274 2.704520 H 1.408655 -0.743912 2.805706 H 1.350144 -2.250533 3.479018 C 0.896323 -2.168297 1.508030 H 1.454489 -1.868372 0.631871 H 0.785076 -3.232325 1.487608 H -0.065781 -1.655082 1.392461 Methylamine-30water-NPT-pos-1_09928 FINAL SINGLE POINT ENERGY -95.740372795463 Magnitude (Debye) : 1.44643 N 1.658898 -1.741710 2.699592 H 1.420681 -0.732876 2.797124 H 1.326660 -2.239796 3.480891 C 0.895601 -2.169119 1.510562 H 1.436013 -1.892086 0.626241 H 0.808928 -3.210142 1.507560 H -0.063651 -1.699202 1.364859 Methylamine-30water-NPT-pos-1_09929 FINAL SINGLE POINT ENERGY -95.740082725362 Magnitude (Debye) : 1.45495 N 1.658922 -1.739949 2.693556 H 1.436668 -0.730718 2.791181 H 1.298604 -2.233597 3.492808 C 0.895412 -2.169122 1.513134 H 1.423734 -1.914082 0.615338 H 0.830435 -3.203466 1.529070 H -0.067827 -1.741141 1.343016 Methylamine-30water-NPT-pos-1_09930 FINAL SINGLE POINT ENERGY -95.740881921554 Magnitude (Debye) : 1.44927 N 1.657830 -1.737277 2.687016 H 1.456071 -0.736119 2.787717 H 1.269608 -2.227187 3.506825 C 0.895939 -2.168392 1.515591 H 1.418450 -1.933555 0.599448 H 0.849309 -3.216451 1.551958 H -0.081425 -1.778246 1.327647 Methylamine-30water-NPT-pos-1_09931 FINAL SINGLE POINT ENERGY -95.741387145713 Magnitude (Debye) : 1.43212 N 1.655463 -1.734162 2.680535 H 1.477740 -0.744745 2.786610 H 1.243648 -2.216415 3.515207 C 0.897143 -2.167497 1.517590 H 1.419062 -1.950493 0.581228 H 0.865836 -3.244138 1.575669 H -0.103828 -1.809809 1.319436 Methylamine-30water-NPT-pos-1_09932 FINAL SINGLE POINT ENERGY -95.740678004222 Magnitude (Debye) : 1.40826 N 1.651776 -1.731074 2.674461 H 1.500323 -0.750515 2.787681 H 1.223605 -2.199271 3.513245 C 0.898772 -2.167244 1.518723 H 1.423270 -1.965271 0.564614 H 0.880319 -3.276303 1.599092 H -0.130886 -1.836613 1.319126 Methylamine-30water-NPT-pos-1_09933 FINAL SINGLE POINT ENERGY -95.739656459671 Magnitude (Debye) : 1.38146 N 1.646848 -1.728305 2.668913 H 1.522753 -0.748130 2.790498 H 1.210625 -2.176067 3.500013 C 0.900478 -2.168345 1.518649 H 1.428510 -1.978230 0.553318 H 0.892831 -3.303093 1.620830 H -0.156886 -1.859912 1.327215 Methylamine-30water-NPT-pos-1_09934 FINAL SINGLE POINT ENERGY -95.739255829435 Magnitude (Debye) : 1.35358 N 1.640883 -1.725773 2.663804 H 1.544555 -0.736053 2.794082 H 1.203782 -2.149215 3.478492 C 0.901929 -2.171264 1.517196 H 1.432665 -1.989481 0.549706 H 0.903297 -3.317904 1.639565 H -0.176655 -1.880695 1.343592 Methylamine-30water-NPT-pos-1_09935 FINAL SINGLE POINT ENERGY -95.739261646845 Magnitude (Debye) : 1.32600 N 1.634234 -1.722976 2.658856 H 1.565627 -0.717465 2.796833 H 1.199958 -2.122840 3.455365 C 0.902871 -2.176209 1.514399 H 1.434461 -1.998853 0.554227 H 0.911622 -3.317935 1.654291 H -0.186809 -1.899418 1.367401 Methylamine-30water-NPT-pos-1_09936 FINAL SINGLE POINT ENERGY -95.739567547676 Magnitude (Debye) : 1.30143 N 1.627377 -1.719210 2.653686 H 1.585742 -0.698203 2.796901 H 1.194557 -2.101709 3.439435 C 0.903149 -2.183146 1.510499 H 1.433642 -2.005918 0.565260 H 0.917793 -3.304081 1.664443 H -0.186259 -1.916009 1.397094 Methylamine-30water-NPT-pos-1_09937 FINAL SINGLE POINT ENERGY -95.740386313697 Magnitude (Debye) : 1.28315 N 1.620754 -1.713931 2.648058 H 1.604252 -0.683761 2.792739 H 1.183902 -2.088949 3.437186 C 0.902709 -2.191788 1.505905 H 1.430956 -2.010011 0.579307 H 0.921947 -3.280911 1.670009 H -0.176333 -1.929917 1.430606 Methylamine-30water-NPT-pos-1_09938 FINAL SINGLE POINT ENERGY -95.740522195557 Magnitude (Debye) : 1.27199 N 1.614551 -1.707043 2.642179 H 1.620149 -0.677319 2.783466 H 1.168055 -2.083846 3.447835 C 0.901598 -2.201577 1.501099 H 1.427850 -2.010304 0.591708 H 0.924421 -3.256564 1.671633 H -0.160638 -1.940199 1.465587 Methylamine-30water-NPT-pos-1_09939 FINAL SINGLE POINT ENERGY -95.738971219686 Magnitude (Debye) : 1.26511 N 1.608687 -1.698902 2.636629 H 1.632328 -0.678951 2.768953 H 1.150676 -2.082439 3.463906 C 0.899977 -2.211730 1.496500 H 1.425761 -2.006043 0.598059 H 0.925765 -3.241530 1.670544 H -0.144430 -1.945694 1.499707 Methylamine-30water-NPT-pos-1_09940 FINAL SINGLE POINT ENERGY -95.737380798390 Magnitude (Debye) : 1.25834 N 1.602992 -1.690145 2.631981 H 1.639873 -0.685519 2.749733 H 1.136269 -2.080160 3.476554 C 0.898101 -2.221481 1.492355 H 1.425145 -1.996967 0.595981 H 0.926629 -3.244788 1.667981 H -0.133155 -1.945455 1.530941 Methylamine-30water-NPT-pos-1_09941 FINAL SINGLE POINT ENERGY -95.737380886016 Magnitude (Debye) : 1.24942 N 1.597352 -1.681522 2.628537 H 1.642266 -0.691311 2.726761 H 1.128032 -2.073702 3.479644 C 0.896231 -2.230465 1.488733 H 1.424910 -1.983710 0.586150 H 0.927482 -3.268323 1.664226 H -0.130336 -1.939384 1.557678 Methylamine-30water-NPT-pos-1_09942 FINAL SINGLE POINT ENERGY -95.738196206221 Magnitude (Debye) : 1.23917 N 1.591766 -1.673710 2.626282 H 1.639376 -0.690075 2.701044 H 1.127089 -2.061603 3.471154 C 0.894507 -2.238831 1.485615 H 1.422772 -1.967806 0.571775 H 0.928412 -3.305455 1.658314 H -0.136012 -1.928711 1.578601 Methylamine-30water-NPT-pos-1_09943 FINAL SINGLE POINT ENERGY -95.738291001493 Magnitude (Debye) : 1.23071 N 1.586382 -1.667063 2.624910 H 1.631229 -0.678428 2.673264 H 1.132282 -2.044343 3.453442 C 0.892880 -2.246949 1.482957 H 1.416242 -1.951280 0.557027 H 0.929196 -3.345194 1.648890 H -0.147032 -1.915877 1.592561 Methylamine-30water-NPT-pos-1_09944 FINAL SINGLE POINT ENERGY -95.736956346144 Magnitude (Debye) : 1.22820 N 1.581516 -1.661422 2.623855 H 1.617783 -0.658353 2.643797 H 1.140129 -2.024306 3.433151 C 0.891166 -2.255094 1.480717 H 1.403531 -1.936116 0.545548 H 0.929511 -3.377475 1.635111 H -0.158879 -1.903849 1.598683 Methylamine-30water-NPT-pos-1_09945 FINAL SINGLE POINT ENERGY -95.735349854620 Magnitude (Debye) : 1.23602 N 1.577595 -1.656231 2.622357 H 1.599018 -0.636087 2.613127 H 1.145500 -2.005172 3.419834 C 0.889145 -2.263347 1.478870 H 1.384030 -1.923859 0.539582 H 0.929099 -3.395692 1.616949 H -0.167532 -1.895376 1.596594 Methylamine-30water-NPT-pos-1_09946 FINAL SINGLE POINT ENERGY -95.735963374890 Magnitude (Debye) : 1.25796 N 1.574962 -1.650919 2.619756 H 1.575156 -0.618568 2.582129 H 1.144004 -1.989912 3.421413 C 0.886624 -2.271612 1.477423 H 1.358423 -1.915372 0.539614 H 0.927840 -3.397253 1.595089 H -0.170559 -1.892493 1.586585 Methylamine-30water-NPT-pos-1_09947 FINAL SINGLE POINT ENERGY -95.738731079548 Magnitude (Debye) : 1.29625 N 1.573619 -1.645259 2.615906 H 1.546757 -0.610564 2.551968 H 1.135205 -1.978281 3.438100 C 0.883469 -2.279627 1.476420 H 1.328583 -1.910692 0.544335 H 0.925788 -3.383624 1.570755 H -0.167539 -1.896264 1.569639 Methylamine-30water-NPT-pos-1_09948 FINAL SINGLE POINT ENERGY -95.740569530054 Magnitude (Debye) : 1.35008 N 1.573216 -1.639437 2.611216 H 1.514602 -0.613448 2.523778 H 1.122843 -1.967019 3.461944 C 0.879624 -2.286950 1.475930 H 1.297297 -1.909016 0.550884 H 0.923240 -3.360460 1.545535 H -0.160134 -1.906691 1.547366 Methylamine-30water-NPT-pos-1_09949 FINAL SINGLE POINT ENERGY -95.739800305118 Magnitude (Debye) : 1.41415 N 1.573272 -1.633862 2.606267 H 1.479507 -0.625082 2.498349 H 1.111839 -1.952556 3.482682 C 0.875140 -2.292965 1.476030 H 1.267787 -1.908905 0.555532 H 0.920790 -3.337334 1.521140 H -0.151901 -1.922747 1.521837 Methylamine-30water-NPT-pos-1_09950 FINAL SINGLE POINT ENERGY -95.738270450348 Magnitude (Debye) : 1.47932 N 1.573378 -1.628997 2.601483 H 1.442127 -0.640464 2.475950 H 1.105839 -1.932939 3.492701 C 0.870184 -2.297014 1.476759 H 1.243009 -1.908814 0.554918 H 0.919285 -3.325403 1.499021 H -0.147634 -1.942641 1.495329 Methylamine-30water-NPT-pos-1_09951 FINAL SINGLE POINT ENERGY -95.738817446155 Magnitude (Debye) : 1.53614 N 1.573268 -1.625215 2.597031 H 1.402902 -0.653444 2.456371 H 1.106403 -1.908227 3.488794 C 0.865012 -2.298765 1.478057 H 1.224911 -1.907829 0.547532 H 0.919551 -3.331819 1.480040 H -0.151921 -1.964440 1.470007 Methylamine-30water-NPT-pos-1_09952 FINAL SINGLE POINT ENERGY -95.740964586861 Magnitude (Debye) : 1.57869 N 1.572835 -1.622637 2.592787 H 1.362378 -0.659554 2.439252 H 1.112861 -1.880263 3.472487 C 0.859860 -2.298531 1.479708 H 1.214026 -1.906133 0.534533 H 0.921991 -3.354611 1.464611 H -0.167114 -1.986846 1.447691 Methylamine-30water-NPT-pos-1_09953 FINAL SINGLE POINT ENERGY -95.741510362181 Magnitude (Debye) : 1.60577 N 1.572096 -1.620995 2.588309 H 1.321837 -0.658352 2.424548 H 1.122289 -1.852305 3.450000 C 0.854821 -2.297110 1.481340 H 1.209577 -1.904816 0.519289 H 0.926438 -3.384302 1.453122 H -0.191885 -2.009596 1.429821 Methylamine-30water-NPT-pos-1_09954 FINAL SINGLE POINT ENERGY -95.739357342757 Magnitude (Debye) : 1.61929 N 1.571158 -1.619710 2.582912 H 1.283578 -0.653146 2.412673 H 1.130031 -1.828331 3.431123 C 0.849806 -2.295351 1.482513 H 1.209975 -1.905241 0.505975 H 0.932374 -3.410032 1.446047 H -0.221656 -2.033095 1.417522 Methylamine-30water-NPT-pos-1_09955 FINAL SINGLE POINT ENERGY -95.737204574355 Magnitude (Debye) : 1.62246 N 1.570103 -1.618167 2.575966 H 1.250413 -0.648477 2.404215 H 1.131784 -1.811673 3.425042 C 0.844632 -2.293896 1.482848 H 1.213358 -1.908438 0.498153 H 0.939202 -3.423798 1.443776 H -0.250546 -2.057712 1.411591 Methylamine-30water-NPT-pos-1_09956 FINAL SINGLE POINT ENERGY -95.737351249345 Magnitude (Debye) : 1.61934 N 1.568815 -1.615984 2.567363 H 1.224825 -0.647733 2.399562 H 1.126781 -1.803522 3.433940 C 0.839120 -2.293131 1.482105 H 1.218003 -1.914777 0.497861 H 0.946433 -3.421696 1.446459 H -0.273346 -2.083308 1.412403 Methylamine-30water-NPT-pos-1_09957 FINAL SINGLE POINT ENERGY -95.738885830659 Magnitude (Debye) : 1.61413 N 1.566956 -1.613090 2.557638 H 1.208343 -0.651977 2.398704 H 1.118575 -1.802859 3.451270 C 0.833162 -2.293191 1.480235 H 1.222593 -1.923871 0.505189 H 0.953827 -3.403984 1.453965 H -0.286692 -2.109144 1.419852 Methylamine-30water-NPT-pos-1_09958 FINAL SINGLE POINT ENERGY -95.739983443432 Magnitude (Debye) : 1.61012 N 1.564172 -1.609649 2.547600 H 1.201228 -0.659721 2.401183 H 1.112287 -1.807764 3.467018 C 0.826738 -2.293955 1.477380 H 1.226380 -1.934614 0.518202 H 0.961548 -3.375077 1.465921 H -0.289554 -2.134006 1.433365 Methylamine-30water-NPT-pos-1_09959 FINAL SINGLE POINT ENERGY -95.739807020255 Magnitude (Debye) : 1.60802 N 1.560289 -1.605965 2.537953 H 1.202442 -0.667235 2.406178 H 1.111911 -1.816505 3.473113 C 0.819916 -2.295038 1.473852 H 1.229223 -1.945343 0.533210 H 0.970315 -3.343393 1.481832 H -0.283383 -2.156400 1.451980 Methylamine-30water-NPT-pos-1_09960 FINAL SINGLE POINT ENERGY -95.739155912896 Magnitude (Debye) : 1.60431 N 1.555354 -1.602392 2.529141 H 1.209985 -0.669556 2.412714 H 1.119344 -1.827922 3.465516 C 0.812866 -2.295874 1.470055 H 1.231434 -1.954193 0.545545 H 0.981370 -3.319791 1.501253 H -0.272009 -2.174792 1.474484 Methylamine-30water-NPT-pos-1_09961 FINAL SINGLE POINT ENERGY -95.739858139496 Magnitude (Debye) : 1.59205 N 1.549589 -1.599202 2.521315 H 1.221699 -0.662506 2.419995 H 1.134313 -1.841528 3.444538 C 0.805894 -2.296014 1.466369 H 1.233312 -1.959711 0.550964 H 0.995890 -3.313062 1.523850 H -0.261025 -2.187917 1.499597 Methylamine-30water-NPT-pos-1_09962 FINAL SINGLE POINT ENERGY -95.741771968534 Magnitude (Debye) : 1.56456 N 1.543307 -1.596408 2.514293 H 1.236207 -0.645184 2.427700 H 1.154508 -1.857636 3.414825 C 0.799458 -2.295499 1.463037 H 1.234507 -1.961499 0.547258 H 1.013814 -3.324275 1.549030 H -0.256219 -2.195109 1.526136 Methylamine-30water-NPT-pos-1_09963 FINAL SINGLE POINT ENERGY -95.742542072422 Magnitude (Debye) : 1.51908 N 1.536860 -1.593689 2.507582 H 1.253179 -0.621001 2.436007 H 1.176007 -1.877478 3.384879 C 0.794054 -2.294861 1.460149 H 1.233644 -1.960451 0.535090 H 1.033235 -3.346114 1.575443 H -0.261132 -2.196524 1.552997 Methylamine-30water-NPT-pos-1_09964 FINAL SINGLE POINT ENERGY -95.741540949540 Magnitude (Debye) : 1.45759 N 1.530592 -1.590520 2.500555 H 1.272680 -0.596084 2.445326 H 1.194627 -1.902789 3.364476 C 0.789967 -2.294717 1.457687 H 1.228609 -1.958340 0.517456 H 1.051166 -3.368039 1.601054 H -0.275179 -2.193111 1.578944 Methylamine-30water-NPT-pos-1_09965 FINAL SINGLE POINT ENERGY -95.740259044778 Magnitude (Debye) : 1.38562 N 1.524727 -1.586475 2.492866 H 1.294359 -0.576472 2.455993 H 1.208255 -1.934144 3.359006 C 0.787149 -2.295447 1.455604 H 1.217300 -1.957105 0.498280 H 1.064741 -3.381252 1.623710 H -0.294061 -2.186323 1.602442 Methylamine-30water-NPT-pos-1_09966 FINAL SINGLE POINT ENERGY -95.739247515983 Magnitude (Debye) : 1.31075 N 1.519307 -1.581497 2.484760 H 1.317118 -0.565965 2.468094 H 1.218102 -1.969068 3.365300 C 0.785293 -2.297113 1.453871 H 1.198314 -1.958278 0.481079 H 1.071960 -3.380716 1.641619 H -0.312084 -2.177758 1.621839 Methylamine-30water-NPT-pos-1_09967 FINAL SINGLE POINT ENERGY -95.738237808283 Magnitude (Debye) : 1.24167 N 1.514296 -1.575918 2.476881 H 1.339226 -0.565134 2.481429 H 1.227175 -2.002542 3.374518 C 0.783982 -2.299505 1.452485 H 1.171311 -1.962687 0.468154 H 1.071997 -3.365528 1.653642 H -0.324406 -2.168861 1.635738 Methylamine-30water-NPT-pos-1_09968 FINAL SINGLE POINT ENERGY -95.737240241651 Magnitude (Debye) : 1.18726 N 1.509711 -1.570296 2.469859 H 1.358635 -0.571222 2.495598 H 1.238061 -2.029376 3.378089 C 0.782774 -2.302179 1.451450 H 1.137067 -1.970372 0.460215 H 1.065352 -3.339001 1.659505 H -0.328196 -2.160755 1.643301 Methylamine-30water-NPT-pos-1_09969 FINAL SINGLE POINT ENERGY -95.736197869076 Magnitude (Debye) : 1.15451 N 1.505664 -1.565241 2.464089 H 1.373347 -0.578904 2.510158 H 1.252014 -2.046009 3.370965 C 0.781244 -2.304473 1.450763 H 1.097343 -1.980624 0.456311 H 1.053918 -3.308676 1.659994 H -0.322970 -2.154163 1.644422 Methylamine-30water-NPT-pos-1_09970 FINAL SINGLE POINT ENERGY -95.735416855867 Magnitude (Debye) : 1.14558 N 1.502335 -1.561238 2.459683 H 1.381795 -0.582298 2.524716 H 1.268946 -2.051235 3.352358 C 0.779024 -2.305576 1.450398 H 1.054625 -1.992151 0.454071 H 1.040728 -3.285357 1.656914 H -0.310576 -2.149382 1.639780 Methylamine-30water-NPT-pos-1_09971 FINAL SINGLE POINT ENERGY -95.735720367068 Magnitude (Debye) : 1.15684 N 1.499933 -1.558428 2.456463 H 1.383151 -0.578008 2.538811 H 1.287614 -2.046513 3.325813 C 0.775909 -2.304797 1.450330 H 1.011737 -2.003412 0.450381 H 1.028878 -3.279303 1.652348 H -0.295039 -2.146302 1.630821 Methylamine-30water-NPT-pos-1_09972 FINAL SINGLE POINT ENERGY -95.736610911428 Magnitude (Debye) : 1.18122 N 1.498662 -1.556461 2.453961 H 1.377397 -0.567179 2.551674 H 1.305850 -2.036077 3.299126 C 0.771996 -2.302011 1.450565 H 0.971386 -2.013096 0.442578 H 1.019778 -3.293887 1.647245 H -0.282017 -2.144505 1.619601 Methylamine-30water-NPT-pos-1_09973 FINAL SINGLE POINT ENERGY -95.736850998263 Magnitude (Debye) : 1.21130 N 1.498684 -1.554614 2.451500 H 1.365147 -0.554548 2.562201 H 1.321123 -2.026078 3.282785 C 0.767652 -2.297812 1.451118 H 0.935782 -2.020530 0.429792 H 1.012462 -3.322798 1.640836 H -0.277414 -2.143484 1.608406 Methylamine-30water-NPT-pos-1_09974 FINAL SINGLE POINT ENERGY -95.737213924863 Magnitude (Debye) : 1.24098 N 1.500041 -1.552212 2.448518 H 1.347317 -0.545525 2.569288 H 1.331718 -2.021528 3.284787 C 0.763243 -2.293109 1.451915 H 0.906444 -2.025719 0.413582 H 1.004806 -3.354542 1.631646 H -0.285033 -2.142938 1.599183 Methylamine-30water-NPT-pos-1_09975 FINAL SINGLE POINT ENERGY -95.738119551390 Magnitude (Debye) : 1.26621 N 1.502591 -1.549040 2.445005 H 1.324831 -0.543781 2.572208 H 1.337831 -2.022548 3.304259 C 0.758845 -2.288641 1.452782 H 0.884229 -2.029021 0.397374 H 0.994992 -3.378497 1.618670 H -0.304514 -2.142967 1.593079 Methylamine-30water-NPT-pos-1_09976 FINAL SINGLE POINT ENERGY -95.738577003142 Magnitude (Debye) : 1.28599 N 1.506065 -1.545389 2.441469 H 1.298440 -0.550236 2.570782 H 1.341156 -2.024741 3.331937 C 0.754201 -2.284812 1.453511 H 0.869435 -2.030731 0.385095 H 0.982115 -3.387854 1.601772 H -0.331424 -2.143934 1.590417 Methylamine-30water-NPT-pos-1_09977 FINAL SINGLE POINT ENERGY -95.738663264670 Magnitude (Debye) : 1.30352 N 1.510172 -1.541765 2.438498 H 1.268623 -0.563070 2.565340 H 1.343538 -2.023061 3.356852 C 0.748893 -2.281712 1.453938 H 0.861915 -2.030818 0.379843 H 0.966252 -3.380257 1.581620 H -0.359418 -2.146113 1.591000 Methylamine-30water-NPT-pos-1_09978 FINAL SINGLE POINT ENERGY -95.739241349890 Magnitude (Debye) : 1.32601 N 1.514680 -1.538658 2.436460 H 1.235591 -0.578506 2.556554 H 1.346196 -2.014414 3.371174 C 0.742528 -2.279171 1.453985 H 0.861176 -2.028818 0.383049 H 0.948386 -3.357831 1.559520 H -0.382573 -2.149429 1.594416 Methylamine-30water-NPT-pos-1_09979 FINAL SINGLE POINT ENERGY -95.740349886893 Magnitude (Debye) : 1.36158 N 1.519421 -1.536394 2.435453 H 1.199523 -0.592370 2.545187 H 1.349591 -1.998192 3.371543 C 0.734841 -2.276773 1.453681 H 0.866489 -2.023847 0.394133 H 0.930330 -3.327163 1.537212 H -0.396713 -2.153415 1.600211 Methylamine-30water-NPT-pos-1_09980 FINAL SINGLE POINT ENERGY -95.741244985057 Magnitude (Debye) : 1.41478 N 1.524269 -1.535024 2.435333 H 1.161136 -0.602071 2.531822 H 1.353471 -1.976074 3.359118 C 0.725722 -2.273897 1.453173 H 0.877013 -2.014697 0.410595 H 0.914510 -3.298609 1.516540 H -0.399923 -2.157283 1.607976 Methylamine-30water-NPT-pos-1_09981 FINAL SINGLE POINT ENERGY -95.741637164696 Magnitude (Debye) : 1.48332 N 1.529088 -1.534257 2.435718 H 1.122269 -0.607795 2.516765 H 1.356888 -1.951755 3.339521 C 0.715263 -2.269918 1.452706 H 0.891875 -2.000074 0.428655 H 0.903377 -3.283207 1.498951 H -0.392752 -2.160040 1.617410 Methylamine-30water-NPT-pos-1_09982 FINAL SINGLE POINT ENERGY -95.741727733708 Magnitude (Debye) : 1.55785 N 1.533722 -1.533553 2.435992 H 1.085885 -0.611907 2.500225 H 1.358297 -1.930344 3.322120 C 0.703843 -2.264627 1.452544 H 0.910153 -1.979032 0.444517 H 0.898303 -3.286694 1.485031 H -0.378345 -2.160629 1.628414 Methylamine-30water-NPT-pos-1_09983 FINAL SINGLE POINT ENERGY -95.741513733709 Magnitude (Debye) : 1.62499 N 1.537996 -1.532357 2.435497 H 1.055317 -0.617173 2.482599 H 1.356087 -1.916650 3.316720 C 0.692196 -2.258489 1.452837 H 0.930669 -1.951497 0.455967 H 0.898771 -3.305421 1.474501 H -0.362307 -2.158077 1.641172 Methylamine-30water-NPT-pos-1_09984 FINAL SINGLE POINT ENERGY -95.740760853493 Magnitude (Debye) : 1.67323 N 1.541690 -1.530405 2.433941 H 1.033305 -0.625225 2.464611 H 1.349747 -1.912441 3.327324 C 0.681308 -2.252358 1.453518 H 0.951702 -1.918568 0.463325 H 0.902769 -3.329301 1.466640 H -0.351654 -2.151653 1.656095 Methylamine-30water-NPT-pos-1_09985 FINAL SINGLE POINT ENERGY -95.739129747146 Magnitude (Debye) : 1.69746 N 1.544533 -1.527849 2.431637 H 1.021310 -0.635832 2.447251 H 1.340606 -1.915297 3.348872 C 0.672117 -2.246971 1.454347 H 0.970924 -1.882342 0.468991 H 0.907862 -3.347850 1.460665 H -0.352183 -2.141038 1.673459 Methylamine-30water-NPT-pos-1_09986 FINAL SINGLE POINT ENERGY -95.736996184963 Magnitude (Debye) : 1.69856 N 1.546277 -1.525122 2.429218 H 1.019259 -0.646832 2.431583 H 1.331094 -1.920663 3.371437 C 0.665153 -2.242696 1.455080 H 0.985736 -1.845361 0.475984 H 0.911971 -3.353759 1.455891 H -0.365203 -2.126532 1.692761 Methylamine-30water-NPT-pos-1_09987 FINAL SINGLE POINT ENERGY -95.735284028632 Magnitude (Debye) : 1.68049 N 1.546785 -1.522728 2.427247 H 1.025705 -0.654566 2.418538 H 1.323486 -1.924420 3.386134 C 0.660391 -2.239505 1.455606 H 0.993789 -1.810011 0.486561 H 0.913732 -3.343835 1.451791 H -0.386584 -2.109128 1.712408 Methylamine-30water-NPT-pos-1_09988 FINAL SINGLE POINT ENERGY -95.734666074212 Magnitude (Debye) : 1.64908 N 1.546065 -1.521107 2.426058 H 1.038470 -0.654932 2.408763 H 1.319223 -1.924018 3.387843 C 0.657410 -2.237043 1.455985 H 0.993439 -1.778097 0.501470 H 0.912667 -3.319080 1.447986 H -0.409228 -2.090319 1.730183 Methylamine-30water-NPT-pos-1_09989 FINAL SINGLE POINT ENERGY -95.734982173860 Magnitude (Debye) : 1.61153 N 1.544215 -1.520511 2.425744 H 1.055742 -0.645083 2.402575 H 1.318705 -1.918665 3.375697 C 0.655633 -2.234682 1.456403 H 0.983995 -1.750593 0.519785 H 0.909340 -3.284745 1.444203 H -0.426369 -2.071742 1.744058 Methylamine-30water-NPT-pos-1_09990 FINAL SINGLE POINT ENERGY -95.735195974448 Magnitude (Debye) : 1.57517 N 1.541374 -1.520884 2.426147 H 1.077048 -0.625089 2.400009 H 1.321218 -1.909342 3.353128 C 0.654473 -2.231565 1.457116 H 0.965772 -1.727538 0.539064 H 0.905403 -3.250048 1.440196 H -0.433466 -2.054886 1.752739 Methylamine-30water-NPT-pos-1_09991 FINAL SINGLE POINT ENERGY -95.734928078992 Magnitude (Debye) : 1.54558 N 1.537710 -1.521825 2.426842 H 1.103275 -0.598298 2.400880 H 1.324926 -1.898803 3.327836 C 0.653420 -2.226775 1.458402 H 0.939978 -1.708096 0.555788 H 0.903192 -3.226095 1.435673 H -0.428792 -2.040916 1.755884 Methylamine-30water-NPT-pos-1_09992 FINAL SINGLE POINT ENERGY -95.735655109992 Magnitude (Debye) : 1.52468 N 1.533450 -1.522714 2.427200 H 1.135692 -0.569967 2.404809 H 1.327208 -1.891033 3.310458 C 0.652172 -2.219734 1.460486 H 0.908439 -1.690925 0.566162 H 0.904494 -3.220604 1.430313 H -0.413528 -2.030571 1.754157 Methylamine-30water-NPT-pos-1_09993 FINAL SINGLE POINT ENERGY -95.738244565172 Magnitude (Debye) : 1.50983 N 1.528864 -1.522980 2.426703 H 1.174857 -0.545232 2.411259 H 1.325789 -1.889306 3.309825 C 0.650786 -2.210598 1.463433 H 0.873193 -1.674875 0.567324 H 0.909163 -3.232465 1.423919 H -0.391775 -2.024101 1.749212 Methylamine-30water-NPT-pos-1_09994 FINAL SINGLE POINT ENERGY -95.740641762920 Magnitude (Debye) : 1.49474 N 1.524174 -1.522392 2.425392 H 1.220093 -0.527602 2.419590 H 1.320228 -1.893531 3.326474 C 0.649683 -2.200130 1.467050 H 0.836103 -1.659738 0.558599 H 0.915259 -3.252622 1.416569 H -0.370277 -2.021252 1.743567 Methylamine-30water-NPT-pos-1_09995 FINAL SINGLE POINT ENERGY -95.740749728697 Magnitude (Debye) : 1.47160 N 1.519529 -1.521118 2.423900 H 1.269572 -0.518228 2.429127 H 1.312023 -1.900127 3.352090 C 0.649431 -2.189178 1.470888 H 0.798722 -1.646489 0.542031 H 0.920470 -3.270083 1.408578 H -0.357050 -2.021443 1.740105 Methylamine-30water-NPT-pos-1_09996 FINAL SINGLE POINT ENERGY -95.739605275894 Magnitude (Debye) : 1.43345 N 1.515058 -1.519540 2.423017 H 1.320768 -0.515807 2.439191 H 1.303262 -1.904663 3.375713 C 0.650394 -2.178310 1.474387 H 0.762385 -1.636782 0.521700 H 0.923169 -3.276490 1.400358 H -0.358193 -2.024252 1.741107 Methylamine-30water-NPT-pos-1_09997 FINAL SINGLE POINT ENERGY -95.739271622083 Magnitude (Debye) : 1.37638 N 1.510900 -1.518077 2.423338 H 1.371083 -0.517079 2.449147 H 1.295543 -1.904013 3.389028 C 0.652429 -2.167747 1.477081 H 0.728325 -1.632103 0.502315 H 0.922691 -3.267563 1.392309 H -0.374360 -2.029870 1.747253 Methylamine-30water-NPT-pos-1_09998 FINAL SINGLE POINT ENERGY -95.740141704963 Magnitude (Debye) : 1.30157 N 1.507191 -1.517060 2.425153 H 1.418424 -0.518075 2.458398 H 1.289644 -1.896978 3.388128 C 0.654867 -2.157436 1.478721 H 0.697675 -1.633114 0.487919 H 0.919292 -3.243143 1.384728 H -0.400335 -2.038920 1.757536 Methylamine-30water-NPT-pos-1_09999 FINAL SINGLE POINT ENERGY -95.741064241432 Magnitude (Debye) : 1.21726 N 1.504056 -1.516611 2.428447 H 1.461506 -0.515906 2.466345 H 1.285445 -1.884254 3.373761 C 0.656802 -2.147148 1.479275 H 0.671396 -1.639346 0.481049 H 0.914087 -3.207050 1.377712 H -0.428191 -2.051798 1.770113 Methylamine-30water-NPT-pos-1_10000 FINAL SINGLE POINT ENERGY -95.740335999135 Magnitude (Debye) : 1.13830 N 1.501638 -1.516543 2.432891 H 1.499729 -0.510166 2.472340 H 1.281803 -1.868362 3.351459 C 0.657384 -2.136516 1.478898 H 0.650184 -1.649116 0.482268 H 0.909009 -3.166848 1.371044 H -0.450701 -2.068247 1.783189 NMA-30water-NPT-pos-1_00001 FINAL SINGLE POINT ENERGY -248.242914354087 Magnitude (Debye) : 3.91653 C 1.816925 -0.566879 -0.000012 H 1.725406 -1.658084 0.000207 H 2.388142 -0.259043 0.881199 H 2.387790 -0.259389 -0.881577 C 0.483295 0.168077 0.000135 O 0.422326 1.391152 -0.000030 N -0.625290 -0.635019 -0.000083 H -0.499452 -1.636177 0.000239 C -1.975551 -0.103371 0.000004 H -1.892178 0.984390 -0.001495 H -2.530109 -0.422617 -0.890802 H -2.529187 -0.420125 0.892294 NMA-30water-NPT-pos-1_00002 FINAL SINGLE POINT ENERGY -248.241606176083 Magnitude (Debye) : 3.86150 C 1.812133 -0.571831 0.008665 H 1.695610 -1.637443 0.035424 H 2.369509 -0.257817 0.882946 H 2.376825 -0.235745 -0.878301 C 0.479983 0.172080 -0.006562 O 0.417272 1.386917 -0.004420 N -0.620879 -0.638860 -0.000528 H -0.466591 -1.645331 -0.005937 C -1.967260 -0.106301 0.003942 H -1.896438 1.004582 -0.000209 H -2.520379 -0.440917 -0.900006 H -2.531367 -0.404029 0.890341 NMA-30water-NPT-pos-1_00003 FINAL SINGLE POINT ENERGY -248.237275326092 Magnitude (Debye) : 3.79681 C 1.804915 -0.577079 0.014675 H 1.655718 -1.610517 0.075991 H 2.339715 -0.263964 0.869100 H 2.366497 -0.214030 -0.868298 C 0.476944 0.175360 -0.013173 O 0.411891 1.381159 -0.009061 N -0.616085 -0.642925 -0.000916 H -0.436851 -1.650219 -0.011995 C -1.958925 -0.108706 0.007555 H -1.899476 1.016681 0.001252 H -2.503725 -0.456459 -0.902935 H -2.532263 -0.388377 0.888975 NMA-30water-NPT-pos-1_00004 FINAL SINGLE POINT ENERGY -248.230530733697 Magnitude (Debye) : 3.72278 C 1.795275 -0.581880 0.017582 H 1.607904 -1.589965 0.118791 H 2.303717 -0.274435 0.847763 H 2.356829 -0.196899 -0.851200 C 0.474239 0.177520 -0.019571 O 0.406213 1.374471 -0.013973 N -0.610901 -0.647334 -0.001208 H -0.411943 -1.649265 -0.017870 C -1.950808 -0.110391 0.010613 H -1.900742 1.017019 0.002381 H -2.480641 -0.468213 -0.898550 H -2.532265 -0.374337 0.889338 NMA-30water-NPT-pos-1_00005 FINAL SINGLE POINT ENERGY -248.224091273569 Magnitude (Debye) : 3.64709 C 1.783093 -0.585942 0.016819 H 1.554099 -1.584979 0.161360 H 2.269183 -0.284290 0.831820 H 2.348656 -0.186404 -0.828653 C 0.471881 0.178190 -0.025661 O 0.400272 1.367507 -0.019170 N -0.605370 -0.652071 -0.001364 H -0.393015 -1.643298 -0.023512 C -1.943121 -0.111345 0.013100 H -1.899703 1.005259 0.002735 H -2.453235 -0.476141 -0.888062 H -2.531547 -0.362864 0.892086 NMA-30water-NPT-pos-1_00006 FINAL SINGLE POINT ENERGY -248.220671971564 Magnitude (Debye) : 3.58422 C 1.768146 -0.589679 0.012120 H 1.497088 -1.595769 0.201328 H 2.243084 -0.288824 0.833643 H 2.343649 -0.183674 -0.804032 C 0.469834 0.177056 -0.031389 O 0.394092 1.360874 -0.024661 N -0.599586 -0.656961 -0.001334 H -0.380499 -1.635361 -0.028936 C -1.935945 -0.111746 0.015216 H -1.895863 0.984329 0.001940 H -2.424808 -0.481183 -0.874652 H -2.529846 -0.354603 0.897172 NMA-30water-NPT-pos-1_00007 FINAL SINGLE POINT ENERGY -248.218916549671 Magnitude (Debye) : 3.55092 C 1.750422 -0.593811 0.004206 H 1.441100 -1.615029 0.235839 H 2.226307 -0.287127 0.855805 H 2.344106 -0.188818 -0.781551 C 0.468013 0.173910 -0.036736 O 0.387684 1.355017 -0.030448 N -0.593686 -0.661709 -0.001061 H -0.374170 -1.629823 -0.034256 C -1.929192 -0.111948 0.017318 H -1.888749 0.960110 -0.000289 H -2.399197 -0.485018 -0.862749 H -2.526464 -0.349874 0.903878 NMA-30water-NPT-pos-1_00008 FINAL SINGLE POINT ENERGY -248.215909178409 Magnitude (Debye) : 3.55936 C 1.730289 -0.598825 -0.005287 H 1.390764 -1.633952 0.262011 H 2.213342 -0.282500 0.889433 H 2.352240 -0.201330 -0.764739 C 0.466301 0.168710 -0.041722 O 0.381038 1.350173 -0.036524 N -0.587844 -0.666021 -0.000484 H -0.373508 -1.630707 -0.039660 C -1.922656 -0.112452 0.019783 H -1.877948 0.940336 -0.004136 H -2.379794 -0.489445 -0.856581 H -2.520501 -0.348705 0.911113 NMA-30water-NPT-pos-1_00009 FINAL SINGLE POINT ENERGY -248.212575638107 Magnitude (Debye) : 3.61146 C 1.708373 -0.604886 -0.014690 H 1.349870 -1.646251 0.277649 H 2.197558 -0.279132 0.922565 H 2.368927 -0.220928 -0.754864 C 0.464552 0.161641 -0.046402 O 0.374149 1.346384 -0.042880 N -0.582253 -0.669776 0.000447 H -0.378177 -1.639663 -0.045322 C -1.916138 -0.113756 0.022828 H -1.863245 0.931927 -0.009667 H -2.368483 -0.495459 -0.858246 H -2.511212 -0.350885 0.917798 NMA-30water-NPT-pos-1_00010 FINAL SINGLE POINT ENERGY -248.210677674998 Magnitude (Debye) : 3.70064 C 1.685505 -0.611951 -0.022911 H 1.320841 -1.649096 0.281526 H 2.174733 -0.279823 0.946519 H 2.392649 -0.248110 -0.750324 C 0.462608 0.153128 -0.050863 O 0.367027 1.343547 -0.049507 N -0.577129 -0.673128 0.001762 H -0.388250 -1.654957 -0.051291 C -1.909564 -0.116115 0.026377 H -1.844843 0.937366 -0.016761 H -2.365094 -0.502609 -0.866537 H -2.498319 -0.356013 0.923217 NMA-30water-NPT-pos-1_00011 FINAL SINGLE POINT ENERGY -248.209788456580 Magnitude (Debye) : 3.81468 C 1.662734 -0.619878 -0.029466 H 1.304600 -1.642878 0.273425 H 2.143380 -0.285774 0.957011 H 2.419636 -0.283806 -0.747606 C 0.460291 0.143812 -0.055224 O 0.359712 1.341484 -0.056395 N -0.572725 -0.676461 0.003463 H -0.403914 -1.672404 -0.057463 C -1.902988 -0.119379 0.030091 H -1.823545 0.953085 -0.024979 H -2.367806 -0.509229 -0.877583 H -2.482162 -0.363570 0.927238 NMA-30water-NPT-pos-1_00012 FINAL SINGLE POINT ENERGY -248.208624843763 Magnitude (Debye) : 3.93908 C 1.641273 -0.628483 -0.034302 H 1.300474 -1.631056 0.254175 H 2.104106 -0.297002 0.953454 H 2.445137 -0.328520 -0.743010 C 0.457408 0.134475 -0.059630 O 0.352270 1.339994 -0.063538 N -0.569342 -0.680238 0.005532 H -0.424984 -1.687468 -0.063625 C -1.896559 -0.123108 0.033509 H -1.800719 0.971704 -0.033533 H -2.374151 -0.513318 -0.886696 H -2.463691 -0.372997 0.930352 NMA-30water-NPT-pos-1_00013 FINAL SINGLE POINT ENERGY -248.206620026404 Magnitude (Debye) : 4.05816 C 1.622351 -0.637540 -0.037659 H 1.306077 -1.620221 0.225687 H 2.059214 -0.312587 0.938484 H 2.464892 -0.381700 -0.733956 C 0.453755 0.125933 -0.064246 O 0.344789 1.338901 -0.070933 N -0.567306 -0.684856 0.007935 H -0.450632 -1.697065 -0.069565 C -1.890472 -0.126797 0.036208 H -1.778036 0.985734 -0.041434 H -2.381903 -0.513354 -0.890044 H -2.444274 -0.383748 0.933509 NMA-30water-NPT-pos-1_00014 FINAL SINGLE POINT ENERGY -248.204363809073 Magnitude (Debye) : 4.15711 C 1.607011 -0.646775 -0.040004 H 1.317568 -1.619398 0.190701 H 2.012516 -0.330731 0.917906 H 2.476185 -0.441559 -0.719526 C 0.449136 0.118898 -0.069245 O 0.337362 1.338061 -0.078573 N -0.566918 -0.690544 0.010632 H -0.479416 -1.700447 -0.075170 C -1.884940 -0.130045 0.037922 H -1.757151 0.989961 -0.047707 H -2.389570 -0.508709 -0.885531 H -2.425366 -0.395266 0.937735 NMA-30water-NPT-pos-1_00015 FINAL SINGLE POINT ENERGY -248.203220684703 Magnitude (Debye) : 4.22462 C 1.595849 -0.656030 -0.041931 H 1.330774 -1.636740 0.151879 H 1.968882 -0.348949 0.900335 H 2.478418 -0.505234 -0.700493 C 0.443394 0.113863 -0.074793 O 0.330074 1.337341 -0.086447 N -0.568391 -0.697306 0.013582 H -0.509504 -1.699302 -0.080503 C -1.880134 -0.132611 0.038608 H -1.739432 0.982252 -0.051561 H -2.396564 -0.499737 -0.873064 H -2.408102 -0.406896 0.943669 NMA-30water-NPT-pos-1_00016 FINAL SINGLE POINT ENERGY -248.203730968594 Magnitude (Debye) : 4.25504 C 1.588828 -0.665567 -0.043918 H 1.342807 -1.673911 0.110771 H 1.932974 -0.364856 0.895139 H 2.473361 -0.569141 -0.679136 C 0.436446 0.111014 -0.081023 O 0.322976 1.336594 -0.094536 N -0.571798 -0.704916 0.016747 H -0.538995 -1.697179 -0.085832 C -1.876130 -0.134434 0.038476 H -1.725756 0.963646 -0.052472 H -2.403239 -0.487702 -0.854522 H -2.393040 -0.417821 0.951228 NMA-30water-NPT-pos-1_00017 FINAL SINGLE POINT ENERGY -248.204282394579 Magnitude (Debye) : 4.24982 C 1.585374 -0.676078 -0.046030 H 1.352483 -1.723760 0.068099 H 1.907291 -0.377641 0.907987 H 2.465017 -0.629486 -0.658857 C 0.428322 0.110213 -0.088018 O 0.316085 1.335661 -0.102818 N -0.577054 -0.713005 0.020084 H -0.566201 -1.698188 -0.091557 C -1.872910 -0.135647 0.037961 H -1.716368 0.938294 -0.050235 H -2.410842 -0.474566 -0.833440 H -2.380193 -0.427086 0.959624 NMA-30water-NPT-pos-1_00018 FINAL SINGLE POINT ENERGY -248.203036092504 Magnitude (Debye) : 4.21674 C 1.584693 -0.688251 -0.047774 H 1.359284 -1.774659 0.024968 H 1.891117 -0.389040 0.937042 H 2.458762 -0.682855 -0.643419 C 0.419202 0.111043 -0.095796 O 0.309387 1.334414 -0.111268 N -0.583945 -0.721223 0.023534 H -0.589793 -1.705116 -0.098027 C -1.870423 -0.136578 0.037628 H -1.710840 0.913081 -0.044970 H -2.421204 -0.462585 -0.814217 H -2.369318 -0.433756 0.967719 NMA-30water-NPT-pos-1_00019 FINAL SINGLE POINT ENERGY -248.200634957193 Magnitude (Debye) : 4.16631 C 1.586045 -0.702404 -0.048356 H 1.362553 -1.816181 -0.016754 H 1.881660 -0.402481 0.974316 H 2.459445 -0.726631 -0.635674 C 0.409405 0.112883 -0.104316 O 0.302850 1.332809 -0.119870 N -0.592177 -0.729390 0.027006 H -0.608803 -1.717919 -0.105316 C -1.868692 -0.137687 0.038003 H -1.708260 0.896128 -0.037042 H -2.435974 -0.453658 -0.800653 H -2.360285 -0.437108 0.974503 NMA-30water-NPT-pos-1_00020 FINAL SINGLE POINT ENERGY -248.199530887502 Magnitude (Debye) : 4.10754 C 1.588914 -0.718500 -0.047132 H 1.361563 -1.841738 -0.054961 H 1.875963 -0.421363 1.010390 H 2.469109 -0.759003 -0.636242 C 0.399351 0.115010 -0.113491 O 0.296449 1.330900 -0.128614 N -0.601425 -0.737522 0.030385 H -0.622585 -1.733800 -0.113160 C -1.867893 -0.139355 0.039385 H -1.707768 0.893544 -0.026865 H -2.455531 -0.448615 -0.794316 H -2.353330 -0.436793 0.979486 NMA-30water-NPT-pos-1_00021 FINAL SINGLE POINT ENERGY -248.200799565976 Magnitude (Debye) : 4.04616 C 1.593092 -0.736263 -0.043861 H 1.355842 -1.848971 -0.087905 H 1.871931 -0.448021 1.037805 H 2.486043 -0.778781 -0.643121 C 0.389492 0.116699 -0.123205 O 0.290172 1.328827 -0.137498 N -0.611366 -0.745730 0.033536 H -0.630852 -1.748795 -0.121088 C -1.868359 -0.141622 0.041758 H -1.709177 0.905898 -0.014716 H -2.478391 -0.446952 -0.793896 H -2.349119 -0.432894 0.982873 NMA-30water-NPT-pos-1_00022 FINAL SINGLE POINT ENERGY -248.203408633140 Magnitude (Debye) : 3.98522 C 1.598599 -0.755244 -0.038681 H 1.345312 -1.839592 -0.114557 H 1.868502 -0.483503 1.052195 H 2.505987 -0.785411 -0.652625 C 0.380246 0.117305 -0.133320 O 0.284033 1.326778 -0.146530 N -0.621688 -0.754094 0.036335 H -0.633744 -1.759621 -0.128658 C -1.870517 -0.144132 0.044874 H -1.713057 0.927796 -0.000796 H -2.501676 -0.447240 -0.796110 H -2.348626 -0.425883 0.985486 NMA-30water-NPT-pos-1_00023 FINAL SINGLE POINT ENERGY -248.205993284711 Magnitude (Debye) : 3.92676 C 1.605529 -0.774791 -0.031968 H 1.330073 -1.819307 -0.134836 H 1.865517 -0.527647 1.052436 H 2.524175 -0.779186 -0.660786 C 0.371952 0.116335 -0.143669 O 0.278063 1.324919 -0.155722 N -0.632101 -0.762572 0.038684 H -0.631839 -1.764811 -0.135639 C -1.874787 -0.146333 0.048420 H -1.720203 0.951068 0.014565 H -2.522251 -0.447854 -0.797328 H -2.352846 -0.416501 0.988451 NMA-30water-NPT-pos-1_00024 FINAL SINGLE POINT ENERGY -248.207881266151 Magnitude (Debye) : 3.87362 C 1.613909 -0.794035 -0.024237 H 1.309982 -1.797301 -0.149782 H 1.863569 -0.579152 1.040746 H 2.536744 -0.761343 -0.664384 C 0.364837 0.113481 -0.154057 O 0.272300 1.323321 -0.165084 N -0.642333 -0.770954 0.040522 H -0.626054 -1.765025 -0.142102 C -1.881470 -0.147738 0.052167 H -1.731052 0.968317 0.030810 H -2.537704 -0.447525 -0.794832 H -2.362423 -0.405605 0.992723 NMA-30water-NPT-pos-1_00025 FINAL SINGLE POINT ENERGY -248.209350961540 Magnitude (Debye) : 3.82918 C 1.623581 -0.812029 -0.016123 H 1.284573 -1.783924 -0.161466 H 1.863877 -0.635732 1.022903 H 2.541320 -0.733933 -0.661460 C 0.359014 0.108631 -0.164252 O 0.266775 1.321899 -0.174621 N -0.652138 -0.778864 0.041827 H -0.617493 -1.762697 -0.148410 C -1.890651 -0.148046 0.056041 H -1.745442 0.974776 0.047213 H -2.546895 -0.445604 -0.787442 H -2.377329 -0.394029 0.998648 NMA-30water-NPT-pos-1_00026 FINAL SINGLE POINT ENERGY -248.211032883355 Magnitude (Debye) : 3.79651 C 1.634078 -0.828116 -0.008399 H 1.254101 -1.785873 -0.172249 H 1.868082 -0.694548 1.007927 H 2.537206 -0.699509 -0.651559 C 0.354495 0.101842 -0.173991 O 0.261501 1.320406 -0.184334 N -0.661310 -0.785828 0.042605 H -0.607313 -1.761046 -0.155073 C -1.902162 -0.147185 0.060146 H -1.762615 0.968850 0.062994 H -2.550176 -0.442130 -0.775721 H -2.396768 -0.382540 1.005789 NMA-30water-NPT-pos-1_00027 FINAL SINGLE POINT ENERGY -248.212619387447 Magnitude (Debye) : 3.77795 C 1.644565 -0.842220 -0.001856 H 1.221254 -1.802222 -0.183658 H 1.877673 -0.753131 1.005606 H 2.525531 -0.660715 -0.635823 C 0.351232 0.093305 -0.182986 O 0.256487 1.318501 -0.194221 N -0.669701 -0.791414 0.042878 H -0.596690 -1.762603 -0.162473 C -1.915629 -0.145313 0.064739 H -1.781345 0.952243 0.077437 H -2.549414 -0.437808 -0.761934 H -2.419380 -0.371867 1.013107 NMA-30water-NPT-pos-1_00028 FINAL SINGLE POINT ENERGY -248.212956514592 Magnitude (Debye) : 3.77584 C 1.653998 -0.854716 0.003108 H 1.191256 -1.826005 -0.195987 H 1.892888 -0.810237 1.021073 H 2.509247 -0.619824 -0.616840 C 0.349140 0.083296 -0.190950 O 0.251744 1.315821 -0.204283 N -0.677232 -0.795373 0.042657 H -0.586886 -1.767882 -0.170561 C -1.930579 -0.142812 0.070161 H -1.800101 0.929914 0.089993 H -2.547665 -0.433867 -0.749638 H -2.443610 -0.362766 1.019395 NMA-30water-NPT-pos-1_00029 FINAL SINGLE POINT ENERGY -248.211181362132 Magnitude (Debye) : 3.79176 C 1.661455 -0.866092 0.006829 H 1.169964 -1.849170 -0.208878 H 1.911973 -0.865577 1.050766 H 2.492580 -0.578381 -0.598014 C 0.348118 0.072147 -0.197614 O 0.247298 1.312058 -0.214526 N -0.683898 -0.797695 0.041938 H -0.579288 -1.775165 -0.178746 C -1.946558 -0.140265 0.076718 H -1.817241 0.909468 0.100358 H -2.548286 -0.431680 -0.742625 H -2.468088 -0.356037 1.023727 NMA-30water-NPT-pos-1_00030 FINAL SINGLE POINT ENERGY -248.208402479724 Magnitude (Debye) : 3.82411 C 1.666384 -0.876774 0.010133 H 1.161979 -1.865851 -0.221980 H 1.931867 -0.918701 1.084986 H 2.479601 -0.537324 -0.582349 C 0.348056 0.060215 -0.202750 O 0.243198 1.306987 -0.224961 N -0.689767 -0.798556 0.040709 H -0.575285 -1.781559 -0.186092 C -1.963245 -0.138332 0.084530 H -1.831365 0.899000 0.108455 H -2.553584 -0.432124 -0.743276 H -2.491889 -0.352476 1.025766 NMA-30water-NPT-pos-1_00031 FINAL SINGLE POINT ENERGY -248.207091818665 Magnitude (Debye) : 3.86805 C 1.668701 -0.887029 0.013785 H 1.169788 -1.873258 -0.235288 H 1.949562 -0.968490 1.113670 H 2.472404 -0.497657 -0.571103 C 0.348827 0.047868 -0.206189 O 0.239517 1.300484 -0.235598 N -0.694980 -0.798206 0.038971 H -0.576023 -1.784497 -0.191647 C -1.980488 -0.137475 0.093426 H -1.841817 0.903236 0.114325 H -2.563787 -0.435012 -0.751193 H -2.514608 -0.352771 1.025867 NMA-30water-NPT-pos-1_00032 FINAL SINGLE POINT ENERGY -248.207763000611 Magnitude (Debye) : 3.91802 C 1.668758 -0.896868 0.018183 H 1.193569 -1.871603 -0.249298 H 1.962858 -1.013441 1.129773 H 2.470262 -0.461155 -0.563267 C 0.350299 0.035457 -0.207821 O 0.236345 1.292495 -0.246442 N -0.699742 -0.796873 0.036755 H -0.582187 -1.782790 -0.194728 C -1.998223 -0.137717 0.102971 H -1.849086 0.920501 0.118055 H -2.577156 -0.439086 -0.763272 H -2.536281 -0.357392 1.024986 NMA-30water-NPT-pos-1_00033 FINAL SINGLE POINT ENERGY -248.209174238341 Magnitude (Debye) : 3.96924 C 1.667178 -0.905989 0.023378 H 1.231264 -1.863952 -0.265146 H 1.970469 -1.052080 1.129975 H 2.470485 -0.430282 -0.556348 C 0.352321 0.023297 -0.207590 O 0.233775 1.283006 -0.257486 N -0.704293 -0.794689 0.034125 H -0.593903 -1.777012 -0.195056 C -2.016342 -0.138676 0.112594 H -1.854627 0.943772 0.119869 H -2.591060 -0.442606 -0.775131 H -2.557150 -0.366518 1.024402 NMA-30water-NPT-pos-1_00034 FINAL SINGLE POINT ENERGY -248.210601384412 Magnitude (Debye) : 4.01757 C 1.664613 -0.913801 0.029208 H 1.278964 -1.855885 -0.284737 H 1.971926 -1.083258 1.114473 H 2.470013 -0.407395 -0.547665 C 0.354722 0.011630 -0.205488 O 0.231891 1.272000 -0.268702 N -0.708868 -0.791669 0.031174 H -0.610757 -1.769273 -0.192741 C -2.034591 -0.139835 0.121747 H -1.860236 0.964598 0.120258 H -2.603096 -0.444026 -0.782751 H -2.577338 -0.380009 1.025273 NMA-30water-NPT-pos-1_00035 FINAL SINGLE POINT ENERGY -248.212678959166 Magnitude (Debye) : 4.05881 C 1.661529 -0.919576 0.035367 H 1.331961 -1.854043 -0.310506 H 1.967566 -1.106432 1.086901 H 2.466644 -0.393892 -0.535294 C 0.357310 0.000607 -0.201553 O 0.230758 1.259451 -0.280046 N -0.713670 -0.787743 0.028013 H -0.631956 -1.762473 -0.188122 C -2.052573 -0.140757 0.130028 H -1.867480 0.976276 0.119970 H -2.611770 -0.442422 -0.783546 H -2.596562 -0.397395 1.028197 NMA-30water-NPT-pos-1_00036 FINAL SINGLE POINT ENERGY -248.215844078507 Magnitude (Debye) : 4.08824 C 1.658049 -0.922777 0.041329 H 1.386465 -1.862713 -0.344270 H 1.958652 -1.122016 1.054437 H 2.459658 -0.389723 -0.518500 C 0.359887 -0.009732 -0.195864 O 0.230421 1.245364 -0.291463 N -0.718865 -0.782857 0.024753 H -0.656538 -1.759101 -0.181490 C -2.069821 -0.141188 0.137252 H -1.877430 0.975210 0.119905 H -2.616816 -0.437664 -0.776865 H -2.614036 -0.417883 1.032964 NMA-30water-NPT-pos-1_00037 FINAL SINGLE POINT ENERGY -248.218919441264 Magnitude (Debye) : 4.10238 C 1.653928 -0.923389 0.046262 H 1.440614 -1.880320 -0.385470 H 1.947360 -1.131667 1.027346 H 2.450056 -0.393230 -0.497840 C 0.362269 -0.019446 -0.188557 O 0.230915 1.229823 -0.302902 N -0.724590 -0.777092 0.021484 H -0.683545 -1.760020 -0.172834 C -2.085893 -0.141081 0.143475 H -1.890591 0.961261 0.120998 H -2.619291 -0.430433 -0.764135 H -2.628626 -0.440415 1.038655 NMA-30water-NPT-pos-1_00038 FINAL SINGLE POINT ENERGY -248.220679924849 Magnitude (Debye) : 4.10142 C 1.648765 -0.921952 0.049193 H 1.493620 -1.899881 -0.430592 H 1.936077 -1.137959 1.016189 H 2.440507 -0.401264 -0.475026 C 0.364295 -0.028667 -0.179817 O 0.232268 1.213019 -0.314323 N -0.730985 -0.770731 0.018271 H -0.712043 -1.763991 -0.161780 C -2.100452 -0.140612 0.148953 H -1.906863 0.937830 0.124124 H -2.621422 -0.422120 -0.748659 H -2.639181 -0.463800 1.044023 NMA-30water-NPT-pos-1_00039 FINAL SINGLE POINT ENERGY -248.221264490849 Magnitude (Debye) : 4.08900 C 1.642319 -0.919324 0.049562 H 1.544374 -1.913109 -0.474554 H 1.925795 -1.143058 1.026160 H 2.434849 -0.409671 -0.452420 C 0.365834 -0.037567 -0.169871 O 0.234509 1.195259 -0.325705 N -0.738200 -0.764218 0.015164 H -0.741062 -1.768344 -0.147797 C -2.113306 -0.140179 0.154057 H -1.925537 0.911704 0.130022 H -2.626092 -0.414533 -0.734841 H -2.644889 -0.486902 1.047979 NMA-30water-NPT-pos-1_00040 FINAL SINGLE POINT ENERGY -248.221324806766 Magnitude (Debye) : 4.07005 C 1.634736 -0.916425 0.047601 H 1.591082 -1.913885 -0.512567 H 1.915127 -1.147427 1.053247 H 2.436803 -0.414298 -0.432055 C 0.366778 -0.046325 -0.158976 O 0.237666 1.176932 -0.337045 N -0.746402 -0.758050 0.012215 H -0.769577 -1.770302 -0.130476 C -2.124435 -0.140359 0.159110 H -1.945460 0.891899 0.139245 H -2.635862 -0.409310 -0.726622 H -2.645542 -0.508841 1.049981 NMA-30water-NPT-pos-1_00041 FINAL SINGLE POINT ENERGY -248.221768713881 Magnitude (Debye) : 4.04878 C 1.626538 -0.913982 0.044075 H 1.631675 -1.899526 -0.541298 H 1.901404 -1.150153 1.087239 H 2.448044 -0.412329 -0.414466 C 0.367033 -0.055100 -0.147406 O 0.241763 1.158465 -0.348352 N -0.755751 -0.752661 0.009483 H -0.796581 -1.768155 -0.109691 C -2.133974 -0.141696 0.164214 H -1.965588 0.886431 0.152154 H -2.651798 -0.407220 -0.725586 H -2.641620 -0.529123 1.050236 NMA-30water-NPT-pos-1_00042 FINAL SINGLE POINT ENERGY -248.222943896223 Magnitude (Debye) : 4.02866 C 1.618479 -0.912311 0.039786 H 1.664316 -1.870842 -0.559394 H 1.882408 -1.150175 1.117574 H 2.466830 -0.403104 -0.398228 C 0.366491 -0.064013 -0.135436 O 0.246819 1.140262 -0.359635 N -0.766351 -0.748331 0.007034 H -0.821209 -1.761880 -0.085612 C -2.142114 -0.144354 0.169174 H -1.985684 0.897762 0.168918 H -2.672864 -0.407804 -0.730086 H -2.634189 -0.547659 1.049686 NMA-30water-NPT-pos-1_00043 FINAL SINGLE POINT ENERGY -248.223430072026 Magnitude (Debye) : 4.01301 C 1.611327 -0.911260 0.035380 H 1.687750 -1.831932 -0.567762 H 1.857107 -1.147004 1.136615 H 2.488510 -0.387768 -0.380717 C 0.365022 -0.073138 -0.123340 O 0.252833 1.122645 -0.370891 N -0.778213 -0.745136 0.004933 H -0.842838 -1.753160 -0.058597 C -2.148983 -0.147956 0.173596 H -2.006372 0.921000 0.189414 H -2.696371 -0.409676 -0.736162 H -2.624624 -0.564665 1.049735 NMA-30water-NPT-pos-1_00044 FINAL SINGLE POINT ENERGY -248.222275500502 Magnitude (Debye) : 4.00457 C 1.605644 -0.910264 0.031415 H 1.701562 -1.789959 -0.569774 H 1.825603 -1.140867 1.140350 H 2.507422 -0.368245 -0.359409 C 0.362464 -0.082497 -0.111382 O 0.259781 1.105828 -0.382098 N -0.791217 -0.742975 0.003228 H -0.861125 -1.744851 -0.029029 C -2.154617 -0.151796 0.177086 H -2.028383 0.947006 0.213095 H -2.719073 -0.411200 -0.739419 H -2.614247 -0.580445 1.051762 NMA-30water-NPT-pos-1_00045 FINAL SINGLE POINT ENERGY -248.220586441488 Magnitude (Debye) : 4.00480 C 1.601670 -0.908490 0.028415 H 1.706348 -1.754315 -0.571042 H 1.788914 -1.132691 1.128311 H 2.518679 -0.346392 -0.332761 C 0.358649 -0.092068 -0.099819 O 0.267607 1.089943 -0.393223 N -0.805137 -0.741666 0.001946 H -0.875974 -1.739914 0.002832 C -2.159019 -0.155180 0.179427 H -2.051887 0.966886 0.239010 H -2.738233 -0.411063 -0.736570 H -2.604034 -0.595132 1.056546 NMA-30water-NPT-pos-1_00046 FINAL SINGLE POINT ENERGY -248.220598969146 Magnitude (Debye) : 4.01317 C 1.599351 -0.905123 0.026760 H 1.703471 -1.733857 -0.577704 H 1.748820 -1.124157 1.103648 H 2.519164 -0.323628 -0.300490 C 0.353429 -0.101777 -0.088908 O 0.276237 1.075069 -0.404230 N -0.819675 -0.741079 0.001090 H -0.887446 -1.740048 0.036883 C -2.162247 -0.157634 0.180664 H -2.076388 0.974576 0.265992 H -2.752308 -0.408565 -0.726219 H -2.594484 -0.608502 1.063890 NMA-30water-NPT-pos-1_00047 FINAL SINGLE POINT ENERGY -248.222549693697 Magnitude (Debye) : 4.02715 C 1.598452 -0.899802 0.026364 H 1.694307 -1.732145 -0.592896 H 1.707666 -1.117785 1.073322 H 2.507928 -0.300779 -0.263496 C 0.346707 -0.111501 -0.078912 O 0.285578 1.061266 -0.415087 N -0.834514 -0.741254 0.000650 H -0.895693 -1.744736 0.073030 C -2.164450 -0.158952 0.181108 H -2.100919 0.967607 0.292879 H -2.761293 -0.403705 -0.709096 H -2.585721 -0.619980 1.072649 NMA-30water-NPT-pos-1_00048 FINAL SINGLE POINT ENERGY -248.223763744540 Magnitude (Debye) : 4.04426 C 1.598651 -0.892860 0.026516 H 1.679771 -1.744930 -0.614451 H 1.667940 -1.116865 1.047484 H 2.486345 -0.277911 -0.223654 C 0.338453 -0.121066 -0.070097 O 0.295530 1.048578 -0.425769 N -0.849343 -0.742398 0.000618 H -0.900972 -1.751462 0.110969 C -2.165867 -0.159190 0.181272 H -2.124288 0.947200 0.318731 H -2.766766 -0.397146 -0.687940 H -2.577755 -0.628872 1.081183 NMA-30water-NPT-pos-1_00049 FINAL SINGLE POINT ENERGY -248.222691568987 Magnitude (Debye) : 4.06426 C 1.599547 -0.885137 0.026269 H 1.660777 -1.763206 -0.636751 H 1.631625 -1.124742 1.036169 H 2.458086 -0.254117 -0.183452 C 0.328723 -0.130264 -0.062721 O 0.305986 1.037040 -0.436260 N -0.863865 -0.744801 0.000998 H -0.903716 -1.756938 0.150106 C -2.166789 -0.158649 0.181754 H -2.145265 0.918229 0.343048 H -2.771589 -0.390041 -0.666953 H -2.570746 -0.634691 1.087952 NMA-30water-NPT-pos-1_00050 FINAL SINGLE POINT ENERGY -248.220203515371 Magnitude (Debye) : 4.08799 C 1.600644 -0.877669 0.025168 H 1.638778 -1.778083 -0.654230 H 1.599855 -1.143295 1.043340 H 2.428528 -0.227547 -0.145427 C 0.317655 -0.138871 -0.057003 O 0.316829 1.026659 -0.446541 N -0.877808 -0.748727 0.001800 H -0.904544 -1.758492 0.189674 C -2.167532 -0.157849 0.183082 H -2.162738 0.888775 0.365949 H -2.779011 -0.383664 -0.650595 H -2.565156 -0.637409 1.092004 NMA-30water-NPT-pos-1_00051 FINAL SINGLE POINT ENERGY -248.217630143684 Magnitude (Debye) : 4.11383 C 1.601386 -0.871465 0.023584 H 1.615756 -1.783364 -0.663310 H 1.573376 -1.171680 1.063915 H 2.403106 -0.196218 -0.111474 C 0.305470 -0.146669 -0.053111 O 0.327927 1.017396 -0.456589 N -0.890919 -0.754311 0.003022 H -0.904188 -1.754968 0.228974 C -2.168424 -0.157418 0.185536 H -2.175841 0.868293 0.388076 H -2.791244 -0.378825 -0.641796 H -2.561731 -0.637545 1.093202 NMA-30water-NPT-pos-1_00052 FINAL SINGLE POINT ENERGY -248.216050666443 Magnitude (Debye) : 4.13758 C 1.601269 -0.867248 0.022378 H 1.593890 -1.776032 -0.662813 H 1.553058 -1.206756 1.087757 H 2.384885 -0.159691 -0.082387 C 0.292448 -0.153466 -0.051151 O 0.339123 1.009150 -0.466370 N -0.902957 -0.761503 0.004646 H -0.903358 -1.746995 0.267620 C -2.169792 -0.157821 0.189077 H -2.183949 0.863691 0.409945 H -2.808199 -0.375399 -0.640569 H -2.561365 -0.636050 1.092215 NMA-30water-NPT-pos-1_00053 FINAL SINGLE POINT ENERGY -248.215191973006 Magnitude (Debye) : 4.15698 C 1.599975 -0.865212 0.022429 H 1.575231 -1.756155 -0.653915 H 1.539767 -1.244553 1.105362 H 2.373127 -0.120426 -0.058000 C 0.278912 -0.159119 -0.051165 O 0.350230 1.001765 -0.475834 N -0.913702 -0.770056 0.006624 H -0.902608 -1.736752 0.305681 C -2.171922 -0.159053 0.193450 H -2.186557 0.875347 0.430992 H -2.827442 -0.372334 -0.644188 H -2.564897 -0.634035 1.090273 NMA-30water-NPT-pos-1_00054 FINAL SINGLE POINT ENERGY -248.213815268622 Magnitude (Debye) : 4.17426 C 1.597381 -0.864990 0.024472 H 1.561444 -1.726880 -0.640171 H 1.534031 -1.281411 1.110512 H 2.364317 -0.083287 -0.037748 C 0.265212 -0.163548 -0.053132 O 0.361040 0.995072 -0.484937 N -0.922983 -0.779597 0.008889 H -0.902257 -1.727218 0.343642 C -2.175012 -0.160628 0.198358 H -2.183245 0.897132 0.449390 H -2.845389 -0.368162 -0.648722 H -2.572939 -0.632450 1.088774 NMA-30water-NPT-pos-1_00055 FINAL SINGLE POINT ENERGY -248.211922824070 Magnitude (Debye) : 4.19404 C 1.593481 -0.865827 0.029115 H 1.553652 -1.694326 -0.627490 H 1.535889 -1.314553 1.100600 H 2.354472 -0.053623 -0.021090 C 0.251713 -0.166744 -0.056972 O 0.371340 0.988931 -0.493656 N -0.930717 -0.789744 0.011376 H -0.902395 -1.720980 0.382096 C -2.179159 -0.161890 0.203576 H -2.173869 0.920333 0.462910 H -2.858770 -0.361575 -0.650691 H -2.585718 -0.631809 1.088789 NMA-30water-NPT-pos-1_00056 FINAL SINGLE POINT ENERGY -248.211515595791 Magnitude (Debye) : 4.21832 C 1.588324 -0.866837 0.036805 H 1.552402 -1.666297 -0.623281 H 1.544898 -1.342407 1.076382 H 2.340849 -0.035510 -0.007598 C 0.238780 -0.168771 -0.062548 O 0.380931 0.983262 -0.502002 N -0.936937 -0.800234 0.014060 H -0.902954 -1.719014 0.421230 C -2.184364 -0.162310 0.208994 H -2.158734 0.937417 0.469882 H -2.865610 -0.351780 -0.648049 H -2.602963 -0.632027 1.090657 NMA-30water-NPT-pos-1_00057 FINAL SINGLE POINT ENERGY -248.214314649896 Magnitude (Debye) : 4.24259 C 1.581973 -0.867370 0.047602 H 1.557866 -1.648693 -0.633681 H 1.560205 -1.364993 1.041886 H 2.322626 -0.030829 0.003086 C 0.226769 -0.169763 -0.069676 O 0.389646 0.978051 -0.510022 N -0.941793 -0.810975 0.016982 H -0.903786 -1.720229 0.460425 C -2.190556 -0.161614 0.214627 H -2.138600 0.943737 0.469641 H -2.865642 -0.338602 -0.640570 H -2.623899 -0.632438 1.093874 NMA-30water-NPT-pos-1_00058 FINAL SINGLE POINT ENERGY -248.218654022838 Magnitude (Debye) : 4.25622 C 1.574462 -0.867346 0.060870 H 1.570024 -1.641367 -0.659745 H 1.580677 -1.384378 1.004367 H 2.301014 -0.038918 0.011293 C 0.216000 -0.169917 -0.078125 O 0.397351 0.973340 -0.517800 N -0.945524 -0.822007 0.020240 H -0.904699 -1.722156 0.498354 C -2.197605 -0.159790 0.220605 H -2.114550 0.937916 0.462583 H -2.860332 -0.322452 -0.629869 H -2.647382 -0.632003 1.097345 NMA-30water-NPT-pos-1_00059 FINAL SINGLE POINT ENERGY -248.221129315349 Magnitude (Debye) : 4.24824 C 1.565774 -0.867222 0.075269 H 1.588436 -1.638251 -0.696528 H 1.605147 -1.404777 0.973425 H 2.279118 -0.056533 0.017327 C 0.206737 -0.169483 -0.087633 O 0.403951 0.969203 -0.525440 N -0.948427 -0.833398 0.023945 H -0.905436 -1.722206 0.533483 C -2.205314 -0.157066 0.227114 H -2.087751 0.921809 0.450070 H -2.852529 -0.304188 -0.619100 H -2.672134 -0.629609 1.099849 NMA-30water-NPT-pos-1_00060 FINAL SINGLE POINT ENERGY -248.221082886597 Magnitude (Debye) : 4.21348 C 1.555835 -0.867675 0.089278 H 1.611882 -1.631754 -0.736147 H 1.632648 -1.431089 0.957746 H 2.261445 -0.078299 0.021501 C 0.199161 -0.168747 -0.097909 O 0.409376 0.965708 -0.533046 N -0.950798 -0.845146 0.028178 H -0.905655 -1.718731 0.564669 C -2.213425 -0.153874 0.234304 H -2.059148 0.900283 0.434245 H -2.845644 -0.284882 -0.612125 H -2.696977 -0.624355 1.100504 NMA-30water-NPT-pos-1_00061 FINAL SINGLE POINT ENERGY -248.220452184177 Magnitude (Debye) : 4.15352 C 1.544568 -0.869432 0.101895 H 1.638400 -1.616354 -0.771172 H 1.662153 -1.465493 0.960017 H 2.252613 -0.098197 0.024263 C 0.193347 -0.168006 -0.108641 O 0.413572 0.962879 -0.540702 N -0.952880 -0.857111 0.032952 H -0.904924 -1.711527 0.591577 C -2.221644 -0.150791 0.242168 H -2.029189 0.880350 0.417665 H -2.842344 -0.265499 -0.612037 H -2.720999 -0.615735 1.099058 NMA-30water-NPT-pos-1_00062 FINAL SINGLE POINT ENERGY -248.220019280343 Magnitude (Debye) : 4.07464 C 1.532079 -0.873150 0.112896 H 1.665633 -1.589578 -0.796223 H 1.691816 -1.505192 0.975102 H 2.255148 -0.112114 0.026456 C 0.189259 -0.167546 -0.119508 O 0.416491 0.960676 -0.548458 N -0.954833 -0.868988 0.038195 H -0.902726 -1.701839 0.614854 C -2.229676 -0.148358 0.250448 H -1.997882 0.868926 0.402674 H -2.843344 -0.246622 -0.619580 H -2.743652 -0.603734 1.096012 NMA-30water-NPT-pos-1_00063 FINAL SINGLE POINT ENERGY -248.219031176108 Magnitude (Debye) : 3.98676 C 1.518819 -0.879141 0.122528 H 1.691227 -1.551708 -0.808412 H 1.718793 -1.544271 0.994043 H 2.267644 -0.119816 0.029546 C 0.186763 -0.167628 -0.130193 O 0.418093 0.959008 -0.556335 N -0.956735 -0.880355 0.043763 H -0.898538 -1.691947 0.635986 C -2.237229 -0.146825 0.258652 H -1.965477 0.869489 0.390761 H -2.847175 -0.228429 -0.632639 H -2.764832 -0.588817 1.092574 NMA-30water-NPT-pos-1_00064 FINAL SINGLE POINT ENERGY -248.216542983887 Magnitude (Debye) : 3.90294 C 1.505525 -0.887240 0.131142 H 1.713214 -1.505298 -0.807488 H 1.739945 -1.577006 1.008822 H 2.285184 -0.124318 0.035516 C 0.185664 -0.168469 -0.140399 O 0.418354 0.957761 -0.564334 N -0.958619 -0.890767 0.049479 H -0.891928 -1.684301 0.656783 C -2.243970 -0.145985 0.266185 H -1.933332 0.880139 0.382408 H -2.851124 -0.210900 -0.647227 H -2.784828 -0.571788 1.090404 NMA-30water-NPT-pos-1_00065 FINAL SINGLE POINT ENERGY -248.212819057698 Magnitude (Debye) : 3.83448 C 1.492988 -0.896923 0.139075 H 1.730399 -1.454795 -0.796041 H 1.752580 -1.599675 1.014377 H 2.301673 -0.129452 0.046428 C 0.185743 -0.170221 -0.149867 O 0.417274 0.956816 -0.572451 N -0.960505 -0.899883 0.055202 H -0.882681 -1.680381 0.678537 C -2.249539 -0.145313 0.272506 H -1.903970 0.895125 0.377518 H -2.852519 -0.194061 -0.659143 H -2.804080 -0.553526 1.091083 NMA-30water-NPT-pos-1_00066 FINAL SINGLE POINT ENERGY -248.209087249544 Magnitude (Debye) : 3.78662 C 1.481846 -0.907498 0.146690 H 1.742702 -1.406052 -0.779569 H 1.754861 -1.610977 1.008766 H 2.312015 -0.137955 0.064003 C 0.186778 -0.172949 -0.158389 O 0.414880 0.956058 -0.580683 N -0.962413 -0.907556 0.060884 H -0.870927 -1.679891 0.701294 C -2.253637 -0.144256 0.277259 H -1.880263 0.908116 0.375887 H -2.849644 -0.178109 -0.665288 H -2.822768 -0.534661 1.095454 NMA-30water-NPT-pos-1_00067 FINAL SINGLE POINT ENERGY -248.206732432467 Magnitude (Debye) : 3.75754 C 1.472470 -0.918236 0.154352 H 1.751264 -1.365356 -0.765753 H 1.745999 -1.612076 0.992986 H 2.313129 -0.150822 0.089380 C 0.188562 -0.176624 -0.165813 O 0.411218 0.955372 -0.589020 N -0.964368 -0.913835 0.066575 H -0.857208 -1.680913 0.723788 C -2.256115 -0.142435 0.280361 H -1.864516 0.914523 0.377389 H -2.842117 -0.163401 -0.664349 H -2.840446 -0.515401 1.103147 NMA-30water-NPT-pos-1_00068 FINAL SINGLE POINT ENERGY -248.206500032069 Magnitude (Debye) : 3.74146 C 1.464955 -0.928464 0.162224 H 1.757855 -1.337730 -0.761907 H 1.726391 -1.606778 0.970982 H 2.304135 -0.167439 0.123021 C 0.190901 -0.181131 -0.172056 O 0.406354 0.954626 -0.597448 N -0.966384 -0.918882 0.072378 H -0.842413 -1.680878 0.744117 C -2.256985 -0.139707 0.282006 H -1.857940 0.912347 0.381985 H -2.830918 -0.150399 -0.657028 H -2.856012 -0.495621 1.112639 NMA-30water-NPT-pos-1_00069 FINAL SINGLE POINT ENERGY -248.207662055388 Magnitude (Debye) : 3.73342 C 1.459186 -0.937644 0.169950 H 1.763618 -1.325166 -0.771092 H 1.697621 -1.601681 0.949642 H 2.286194 -0.185917 0.164697 C 0.193609 -0.186281 -0.177095 O 0.400354 0.953660 -0.605929 N -0.968451 -0.922865 0.078383 H -0.827611 -1.677666 0.760637 C -2.256353 -0.136149 0.282607 H -1.860413 0.902281 0.389680 H -2.818161 -0.139581 -0.645931 H -2.868023 -0.475181 1.121818 NMA-30water-NPT-pos-1_00070 FINAL SINGLE POINT ENERGY -248.209327189184 Magnitude (Debye) : 3.73110 C 1.454901 -0.945401 0.176582 H 1.768259 -1.326286 -0.790194 H 1.661929 -1.605282 0.937598 H 2.262222 -0.203434 0.213569 C 0.196493 -0.191841 -0.180963 O 0.393279 0.952276 -0.614397 N -0.970511 -0.925866 0.084616 H -0.813831 -1.670306 0.772623 C -2.254324 -0.132023 0.282671 H -1.870408 0.887573 0.400506 H -2.806601 -0.131368 -0.635001 H -2.875156 -0.454245 1.128695 NMA-30water-NPT-pos-1_00071 FINAL SINGLE POINT ENERGY -248.212205978512 Magnitude (Debye) : 3.73322 C 1.451770 -0.951653 0.181072 H 1.770618 -1.337651 -0.812061 H 1.620799 -1.624425 0.941175 H 2.236364 -0.216732 0.268444 C 0.199347 -0.197553 -0.183734 O 0.385175 0.950239 -0.622752 N -0.972451 -0.927832 0.091015 H -0.801881 -1.659213 0.780561 C -2.250951 -0.127732 0.282646 H -1.885142 0.873623 0.414507 H -2.798799 -0.126054 -0.628292 H -2.876623 -0.433488 1.131985 NMA-30water-NPT-pos-1_00072 FINAL SINGLE POINT ENERGY -248.216327932864 Magnitude (Debye) : 3.73714 C 1.449510 -0.956821 0.182982 H 1.769745 -1.355329 -0.829139 H 1.573873 -1.659384 0.959240 H 2.212859 -0.223115 0.328103 C 0.201944 -0.203175 -0.185504 O 0.376086 0.947313 -0.630877 N -0.974123 -0.928582 0.097439 H -0.792248 -1.646066 0.786096 C -2.246274 -0.123731 0.282755 H -1.901199 0.866753 0.431644 H -2.796116 -0.123751 -0.628276 H -2.872458 -0.414136 1.131442 NMA-30water-NPT-pos-1_00073 FINAL SINGLE POINT ENERGY -248.220101574892 Magnitude (Debye) : 3.74039 C 1.447943 -0.961711 0.182655 H 1.765507 -1.375814 -0.835771 H 1.520074 -1.703362 0.983402 H 2.194299 -0.221943 0.391335 C 0.204057 -0.208503 -0.186378 O 0.366064 0.943304 -0.638661 N -0.975379 -0.927873 0.103702 H -0.785118 -1.633294 0.791588 C -2.240349 -0.120332 0.282920 H -1.915658 0.871745 0.451522 H -2.798047 -0.124327 -0.634611 H -2.863619 -0.397853 1.127935 NMA-30water-NPT-pos-1_00074 FINAL SINGLE POINT ENERGY -248.222460877454 Magnitude (Debye) : 3.74399 C 1.446985 -0.967046 0.180861 H 1.758691 -1.396433 -0.829039 H 1.459484 -1.747115 1.003572 H 2.180417 -0.215622 0.456480 C 0.205489 -0.213379 -0.186470 O 0.355176 0.938096 -0.646023 N -0.976096 -0.925504 0.109640 H -0.780564 -1.623156 0.799255 C -2.233247 -0.117515 0.282850 H -1.927149 0.889136 0.472994 H -2.802449 -0.127373 -0.644392 H -2.851819 -0.386470 1.123230 NMA-30water-NPT-pos-1_00075 FINAL SINGLE POINT ENERGY -248.223374251155 Magnitude (Debye) : 3.75199 C 1.446591 -0.973190 0.178495 H 1.750937 -1.415601 -0.808969 H 1.393767 -1.782982 1.012210 H 2.168649 -0.208954 0.521021 C 0.206100 -0.217689 -0.185901 O 0.343506 0.931660 -0.652922 N -0.976184 -0.921418 0.115182 H -0.778821 -1.616712 0.810160 C -2.225063 -0.114895 0.282223 H -1.935934 0.914720 0.494061 H -2.806513 -0.132246 -0.653637 H -2.839057 -0.381604 1.119400 NMA-30water-NPT-pos-1_00076 FINAL SINGLE POINT ENERGY -248.223562503748 Magnitude (Debye) : 3.76781 C 1.446672 -0.980173 0.176475 H 1.744649 -1.433039 -0.778577 H 1.325556 -1.806198 1.005352 H 2.155901 -0.207253 0.581842 C 0.205827 -0.221365 -0.184799 O 0.331154 0.924053 -0.659356 N -0.975583 -0.915753 0.120391 H -0.780427 -1.613329 0.823677 C -2.215978 -0.111935 0.280861 H -1.943056 0.941813 0.512327 H -2.807792 -0.138191 -0.658878 H -2.826938 -0.384268 1.117970 NMA-30water-NPT-pos-1_00077 FINAL SINGLE POINT ENERGY -248.224088069040 Magnitude (Debye) : 3.79179 C 1.447017 -0.987817 0.175695 H 1.742861 -1.449874 -0.743676 H 1.257757 -1.814862 0.982260 H 2.140005 -0.214696 0.635952 C 0.204688 -0.224379 -0.183294 O 0.318227 0.915403 -0.665356 N -0.974268 -0.908807 0.125435 H -0.786077 -1.611090 0.837861 C -2.206299 -0.108176 0.278810 H -1.949489 0.964086 0.525672 H -2.804843 -0.144472 -0.658130 H -2.816080 -0.394588 1.119163 NMA-30water-NPT-pos-1_00078 FINAL SINGLE POINT ENERGY -248.225734187361 Magnitude (Debye) : 3.82073 C 1.447281 -0.995804 0.176904 H 1.748856 -1.468258 -0.711755 H 1.192983 -1.809756 0.944991 H 2.120281 -0.233521 0.681183 C 0.202781 -0.226750 -0.181520 O 0.304826 0.905888 -0.670977 N -0.972246 -0.900945 0.130515 H -0.796291 -1.607775 0.850400 C -2.196412 -0.103368 0.276335 H -1.955748 0.977224 0.532715 H -2.797455 -0.150478 -0.651245 H -2.805968 -0.411732 1.121737 NMA-30water-NPT-pos-1_00079 FINAL SINGLE POINT ENERGY -248.228435810709 Magnitude (Debye) : 3.84877 C 1.447041 -1.003771 0.180448 H 1.765240 -1.490033 -0.689198 H 1.132990 -1.794398 0.898190 H 2.097568 -0.263792 0.716679 C 0.200269 -0.228537 -0.179606 O 0.291042 0.895715 -0.676282 N -0.969544 -0.892497 0.135792 H -0.811115 -1.601766 0.859540 C -2.186675 -0.097494 0.273845 H -1.961814 0.979512 0.532996 H -2.786588 -0.155785 -0.639881 H -2.795305 -0.434074 1.123514 NMA-30water-NPT-pos-1_00080 FINAL SINGLE POINT ENERGY -248.230242734909 Magnitude (Debye) : 3.86944 C 1.445931 -1.011432 0.185966 H 1.792687 -1.514820 -0.677867 H 1.078044 -1.775172 0.848817 H 2.074157 -0.303359 0.743250 C 0.197363 -0.229844 -0.177665 O 0.276947 0.885104 -0.681330 N -0.966194 -0.883687 0.141347 H -0.829993 -1.592593 0.864636 C -2.177309 -0.090760 0.271776 H -1.967157 0.971991 0.527015 H -2.774116 -0.160198 -0.627148 H -2.782641 -0.459506 1.122237 NMA-30water-NPT-pos-1_00081 FINAL SINGLE POINT ENERGY -248.229010462349 Magnitude (Debye) : 3.87878 C 1.443746 -1.018683 0.192383 H 1.829324 -1.539401 -0.674255 H 1.026615 -1.760683 0.805069 H 2.053695 -0.348011 0.763622 C 0.194298 -0.230825 -0.175777 O 0.262606 0.874302 -0.686190 N -0.962238 -0.874622 0.147169 H -0.851833 -1.581111 0.866317 C -2.168406 -0.083579 0.270479 H -1.970824 0.958509 0.516209 H -2.762347 -0.163740 -0.616860 H -2.766958 -0.485806 1.116328 NMA-30water-NPT-pos-1_00082 FINAL SINGLE POINT ENERGY -248.225550154036 Magnitude (Debye) : 3.87766 C 1.440409 -1.025678 0.198364 H 1.871433 -1.559251 -0.672157 H 0.976419 -1.759010 0.773659 H 2.040681 -0.392230 0.782239 C 0.191314 -0.231683 -0.173972 O 0.248090 0.863593 -0.690950 N -0.957744 -0.865322 0.153176 H -0.875214 -1.569315 0.866265 C -2.160002 -0.076527 0.270095 H -1.971602 0.945392 0.502781 H -2.753243 -0.166556 -0.612310 H -2.748066 -0.510964 1.105333 NMA-30water-NPT-pos-1_00083 FINAL SINGLE POINT ENERGY -248.222680004445 Magnitude (Debye) : 3.87145 C 1.435817 -1.032875 0.202957 H 1.914744 -1.570544 -0.665880 H 0.927197 -1.773440 0.756581 H 2.038927 -0.431124 0.803897 C 0.188649 -0.232660 -0.172226 O 0.233484 0.853296 -0.695734 N -0.952821 -0.855795 0.159260 H -0.898668 -1.559685 0.866574 C -2.152183 -0.070235 0.270493 H -1.968372 0.939956 0.489210 H -2.747576 -0.168720 -0.614986 H -2.726780 -0.533430 1.090075 NMA-30water-NPT-pos-1_00084 FINAL SINGLE POINT ENERGY -248.221433692875 Magnitude (Debye) : 3.86747 C 1.429853 -1.040878 0.205966 H 1.955438 -1.571160 -0.651875 H 0.882467 -1.800998 0.750764 H 2.049175 -0.462944 0.831207 C 0.186545 -0.234001 -0.170475 O 0.218890 0.843746 -0.700691 N -0.947631 -0.846117 0.165373 H -0.920917 -1.554157 0.868732 C -2.145095 -0.065128 0.271308 H -1.960669 0.947352 0.477403 H -2.744565 -0.170056 -0.623997 H -2.704900 -0.552270 1.072574 NMA-30water-NPT-pos-1_00085 FINAL SINGLE POINT ENERGY -248.220313333787 Magnitude (Debye) : 3.87274 C 1.422589 -1.050105 0.207868 H 1.990730 -1.560811 -0.629107 H 0.847852 -1.835437 0.750989 H 2.067909 -0.489829 0.862946 C 0.185238 -0.235908 -0.168641 O 0.204421 0.835251 -0.705977 N -0.942398 -0.836510 0.171584 H -0.940911 -1.553201 0.872782 C -2.138902 -0.061172 0.272071 H -1.949175 0.967400 0.468015 H -2.742300 -0.170121 -0.636656 H -2.684965 -0.567169 1.055707 NMA-30water-NPT-pos-1_00086 FINAL SINGLE POINT ENERGY -248.218026227491 Magnitude (Debye) : 3.89236 C 1.414345 -1.060666 0.209494 H 2.019213 -1.540838 -0.598960 H 0.828253 -1.870765 0.752550 H 2.088869 -0.515787 0.895192 C 0.184950 -0.238485 -0.166682 O 0.190198 0.828046 -0.711731 N -0.937391 -0.827333 0.178085 H -0.957740 -1.555692 0.877298 C -2.133722 -0.057879 0.272351 H -1.935625 0.994564 0.460585 H -2.738617 -0.168376 -0.649713 H -2.669739 -0.578211 1.042529 NMA-30water-NPT-pos-1_00087 FINAL SINGLE POINT ENERGY -248.215327806798 Magnitude (Debye) : 3.92822 C 1.405541 -1.072444 0.211725 H 2.041107 -1.513906 -0.565015 H 0.826330 -1.902791 0.752198 H 2.105673 -0.544202 0.923792 C 0.185857 -0.241699 -0.164610 O 0.176336 0.822255 -0.718036 N -0.932898 -0.819009 0.185129 H -0.970564 -1.559659 0.880202 C -2.129630 -0.054592 0.271859 H -1.922136 1.021132 0.454279 H -2.731833 -0.164397 -0.660441 H -2.661444 -0.585399 1.035317 NMA-30water-NPT-pos-1_00088 FINAL SINGLE POINT ENERGY -248.214064547172 Magnitude (Debye) : 3.97818 C 1.396516 -1.085165 0.215310 H 2.058266 -1.483502 -0.532556 H 0.842209 -1.929377 0.748147 H 2.113460 -0.576679 0.945974 C 0.188056 -0.245389 -0.162494 O 0.162951 0.817859 -0.724905 N -0.929164 -0.811901 0.192944 H -0.978680 -1.563305 0.879814 C -2.126644 -0.050787 0.270501 H -1.910523 1.040453 0.448466 H -2.721114 -0.158024 -0.667261 H -2.661043 -0.588140 1.034700 NMA-30water-NPT-pos-1_00089 FINAL SINGLE POINT ENERGY -248.215304689497 Magnitude (Debye) : 4.03643 C 1.387482 -1.098446 0.220743 H 2.073558 -1.453060 -0.507422 H 0.873634 -1.950475 0.739960 H 2.109444 -0.612997 0.960838 C 0.191525 -0.249310 -0.160429 O 0.150150 0.814709 -0.732268 N -0.926331 -0.806223 0.201661 H -0.981664 -1.565774 0.875545 C -2.124719 -0.046205 0.268396 H -1.901934 1.048513 0.442913 H -2.706568 -0.149408 -0.669985 H -2.667976 -0.585107 1.039439 NMA-30water-NPT-pos-1_00090 FINAL SINGLE POINT ENERGY -248.218357586001 Magnitude (Debye) : 4.09587 C 1.378629 -1.111851 0.228103 H 2.089322 -1.424853 -0.494067 H 0.916253 -1.968359 0.728511 H 2.093040 -0.651409 0.969353 C 0.196095 -0.253206 -0.158495 O 0.138047 0.812558 -0.739998 N -0.924414 -0.801993 0.211288 H -0.979501 -1.567509 0.868142 C -2.123742 -0.040863 0.265835 H -1.896756 1.044371 0.437789 H -2.689207 -0.139011 -0.669835 H -2.680525 -0.574666 1.046998 NMA-30water-NPT-pos-1_00091 FINAL SINGLE POINT ENERGY -248.221032160450 Magnitude (Debye) : 4.15011 C 1.370270 -1.124944 0.236939 H 2.105600 -1.399354 -0.493729 H 0.964179 -1.987742 0.715832 H 2.065953 -0.688947 0.974287 C 0.201453 -0.256873 -0.156731 O 0.126759 0.811118 -0.747937 N -0.923316 -0.799059 0.221718 H -0.972634 -1.570179 0.859497 C -2.123563 -0.034997 0.263195 H -1.894622 1.030199 0.433627 H -2.670781 -0.127541 -0.669216 H -2.696524 -0.555560 1.054496 NMA-30water-NPT-pos-1_00092 FINAL SINGLE POINT ENERGY -248.221678462943 Magnitude (Debye) : 4.19542 C 1.362817 -1.137358 0.246327 H 2.119833 -1.375637 -0.504163 H 1.011226 -2.014800 0.704362 H 2.032125 -0.721757 0.980061 C 0.207171 -0.260185 -0.155125 O 0.116404 0.810103 -0.755934 N -0.922874 -0.797166 0.232775 H -0.961887 -1.576056 0.852007 C -2.124048 -0.029022 0.260835 H -1.894442 1.011156 0.431270 H -2.653368 -0.115837 -0.671107 H -2.714031 -0.527448 1.059543 NMA-30water-NPT-pos-1_00093 FINAL SINGLE POINT ENERGY -248.221106740946 Magnitude (Debye) : 4.23046 C 1.356594 -1.148937 0.255198 H 2.128335 -1.352391 -0.521013 H 1.052766 -2.054115 0.695321 H 1.996992 -0.745765 0.992113 C 0.212758 -0.263092 -0.153637 O 0.107099 0.809245 -0.763857 N -0.922913 -0.796071 0.244301 H -0.948302 -1.586857 0.847574 C -2.125134 -0.023469 0.258992 H -1.894534 0.994615 0.431720 H -2.638730 -0.104687 -0.678007 H -2.731797 -0.491146 1.060742 NMA-30water-NPT-pos-1_00094 FINAL SINGLE POINT ENERGY -248.221113680988 Magnitude (Debye) : 4.25455 C 1.351761 -1.159896 0.262752 H 2.128096 -1.328652 -0.539502 H 1.086942 -2.105066 0.687346 H 1.965480 -0.757993 1.015045 C 0.217711 -0.265581 -0.152227 O 0.098949 0.808311 -0.771593 N -0.923294 -0.795646 0.256223 H -0.933000 -1.602551 0.846711 C -2.126842 -0.018816 0.257695 H -1.893089 0.987934 0.435750 H -2.627659 -0.094638 -0.690783 H -2.749510 -0.448571 1.057920 NMA-30water-NPT-pos-1_00095 FINAL SINGLE POINT ENERGY -248.221769709990 Magnitude (Debye) : 4.26644 C 1.348463 -1.170693 0.268732 H 2.117792 -1.304030 -0.555558 H 1.114057 -2.161520 0.677138 H 1.939456 -0.758157 1.049844 C 0.221566 -0.267644 -0.150894 O 0.092045 0.807093 -0.779045 N -0.923934 -0.795914 0.268572 H -0.917148 -1.621061 0.848447 C -2.129215 -0.015229 0.256778 H -1.888964 0.994921 0.443300 H -2.619733 -0.085885 -0.708133 H -2.767793 -0.402443 1.052074 NMA-30water-NPT-pos-1_00096 FINAL SINGLE POINT ENERGY -248.221303043482 Magnitude (Debye) : 4.26460 C 1.346939 -1.181695 0.273413 H 2.098055 -1.278643 -0.566421 H 1.135124 -2.215108 0.661460 H 1.917069 -0.749152 1.092628 C 0.223927 -0.269261 -0.149671 O 0.086458 0.805402 -0.786117 N -0.924793 -0.796971 0.281433 H -0.901943 -1.639121 0.851068 C -2.132217 -0.012417 0.255972 H -1.882265 1.013553 0.453087 H -2.613620 -0.078309 -0.727089 H -2.787887 -0.355770 1.044975 NMA-30water-NPT-pos-1_00097 FINAL SINGLE POINT ENERGY -248.218852729283 Magnitude (Debye) : 4.24785 C 1.347362 -1.192975 0.277347 H 2.071380 -1.252956 -0.571024 H 1.150974 -2.258513 0.638447 H 1.894717 -0.735782 1.136515 C 0.224486 -0.270423 -0.148598 O 0.082239 0.803061 -0.792708 N -0.925853 -0.798870 0.294865 H -0.888545 -1.653641 0.853092 C -2.135687 -0.009770 0.255035 H -1.874093 1.037381 0.462917 H -2.607682 -0.071645 -0.744175 H -2.810970 -0.311253 1.038400 NMA-30water-NPT-pos-1_00098 FINAL SINGLE POINT ENERGY -248.215581103744 Magnitude (Debye) : 4.21580 C 1.349642 -1.204314 0.281105 H 2.041862 -1.227558 -0.570207 H 1.162044 -2.286986 0.607806 H 1.869355 -0.722979 1.174597 C 0.223021 -0.271167 -0.147682 O 0.079411 0.799904 -0.798711 N -0.927089 -0.801524 0.308845 H -0.877943 -1.662771 0.853905 C -2.139383 -0.006672 0.253848 H -1.865788 1.059009 0.470473 H -2.600506 -0.065643 -0.756517 H -2.837345 -0.270837 1.033236 NMA-30water-NPT-pos-1_00099 FINAL SINGLE POINT ENERGY -248.213218556920 Magnitude (Debye) : 4.16964 C 1.353389 -1.215277 0.285134 H 2.014683 -1.202912 -0.566575 H 1.168401 -2.298789 0.570540 H 1.839508 -0.714681 1.201820 C 0.219407 -0.271613 -0.146864 O 0.077969 0.795800 -0.804028 N -0.928470 -0.804673 0.323249 H -0.870840 -1.666454 0.853986 C -2.143065 -0.002705 0.252461 H -1.858363 1.072696 0.473955 H -2.591247 -0.060173 -0.762551 H -2.865961 -0.235622 1.029014 NMA-30water-NPT-pos-1_00100 FINAL SINGLE POINT ENERGY -248.212635437372 Magnitude (Debye) : 4.11376 C 1.358027 -1.225294 0.289672 H 1.995113 -1.179158 -0.563615 H 1.169787 -2.295396 0.528602 H 1.805309 -0.713419 1.215646 C 0.213619 -0.271971 -0.146025 O 0.077873 0.790674 -0.808595 N -0.929974 -0.807919 0.337869 H -0.867597 -1.666458 0.854815 C -2.146557 0.002301 0.251084 H -1.852312 1.075418 0.472379 H -2.579789 -0.055264 -0.762347 H -2.894622 -0.206099 1.024197 NMA-30water-NPT-pos-1_00101 FINAL SINGLE POINT ENERGY -248.213364008219 Magnitude (Debye) : 4.05671 C 1.362996 -1.233702 0.294631 H 1.987026 -1.156122 -0.563941 H 1.165622 -2.281674 0.484544 H 1.768262 -0.720176 1.216279 C 0.205742 -0.272518 -0.145012 O 0.079053 0.784523 -0.812396 N -0.931616 -0.810799 0.352451 H -0.868256 -1.665794 0.858461 C -2.149763 0.008280 0.250019 H -1.847586 1.067118 0.465649 H -2.566769 -0.051114 -0.757637 H -2.920740 -0.182464 1.016994 NMA-30water-NPT-pos-1_00102 FINAL SINGLE POINT ENERGY -248.214043340464 Magnitude (Debye) : 4.00976 C 1.367897 -1.239805 0.299489 H 1.991662 -1.133619 -0.567557 H 1.155035 -2.265496 0.440986 H 1.731019 -0.734251 1.206895 C 0.195974 -0.273554 -0.143681 O 0.081417 0.777407 -0.815457 N -0.933461 -0.812908 0.366773 H -0.872665 -1.667412 0.866791 C -2.152661 0.014948 0.249579 H -1.843564 1.050734 0.454538 H -2.553419 -0.048068 -0.751494 H -2.942159 -0.164805 1.006144 NMA-30water-NPT-pos-1_00103 FINAL SINGLE POINT ENERGY -248.213913878349 Magnitude (Debye) : 3.98208 C 1.372516 -1.243053 0.303326 H 2.007562 -1.111828 -0.571639 H 1.137162 -2.255563 0.399869 H 1.697119 -0.753150 1.193854 C 0.184625 -0.275352 -0.141930 O 0.084857 0.769436 -0.817845 N -0.935624 -0.814040 0.380720 H -0.880628 -1.672583 0.880553 C -2.155309 0.021825 0.249989 H -1.839042 1.031966 0.440565 H -2.541216 -0.046569 -0.747526 H -2.957724 -0.153150 0.991385 NMA-30water-NPT-pos-1_00104 FINAL SINGLE POINT ENERGY -248.213788165587 Magnitude (Debye) : 3.97527 C 1.376705 -1.243365 0.305035 H 2.031658 -1.091371 -0.572014 H 1.111985 -2.257063 0.361907 H 1.670399 -0.772991 1.186085 C 0.172104 -0.278117 -0.139724 O 0.089262 0.760742 -0.819640 N -0.938267 -0.814237 0.394318 H -0.891978 -1.680061 0.898927 C -2.157828 0.028302 0.251294 H -1.832418 1.018228 0.425672 H -2.531326 -0.047041 -0.748601 H -2.967535 -0.147453 0.973576 NMA-30water-NPT-pos-1_00105 FINAL SINGLE POINT ENERGY -248.215354067033 Magnitude (Debye) : 3.98289 C 1.380274 -1.241244 0.303678 H 2.060535 -1.073075 -0.564962 H 1.081286 -2.268384 0.326898 H 1.653728 -0.790214 1.192148 C 0.158891 -0.281971 -0.137084 O 0.094517 0.751451 -0.820927 N -0.941581 -0.813723 0.407702 H -0.906498 -1.686758 0.919947 C -2.160335 0.033837 0.253310 H -1.822398 1.016013 0.411595 H -2.524113 -0.049713 -0.755602 H -2.972884 -0.147539 0.954570 NMA-30water-NPT-pos-1_00106 FINAL SINGLE POINT ENERGY -248.218690583476 Magnitude (Debye) : 3.99509 C 1.383000 -1.237406 0.298913 H 2.091274 -1.057644 -0.548309 H 1.048574 -2.282679 0.294584 H 1.647493 -0.804191 1.215142 C 0.145515 -0.286952 -0.134062 O 0.100504 0.741662 -0.821769 N -0.945754 -0.812746 0.421024 H -0.923796 -1.689309 0.941425 C -2.162804 0.038212 0.255668 H -1.809084 1.027452 0.399238 H -2.518982 -0.054479 -0.767028 H -2.975886 -0.153060 0.936820 NMA-30water-NPT-pos-1_00107 FINAL SINGLE POINT ENERGY -248.221571845927 Magnitude (Debye) : 4.00495 C 1.384690 -1.232332 0.291192 H 2.121860 -1.045404 -0.521793 H 1.017945 -2.292222 0.265049 H 1.649307 -0.817936 1.250154 C 0.132513 -0.293036 -0.130712 O 0.107095 0.731433 -0.822201 N -0.950933 -0.811449 0.434384 H -0.943272 -1.685459 0.961775 C -2.164999 0.041631 0.257929 H -1.794495 1.048974 0.388597 H -2.514698 -0.060899 -0.779725 H -2.978799 -0.163436 0.922756 NMA-30water-NPT-pos-1_00108 FINAL SINGLE POINT ENERGY -248.222600956382 Magnitude (Debye) : 4.01054 C 1.385155 -1.226227 0.281492 H 2.151373 -1.036198 -0.487000 H 0.992966 -2.291436 0.238554 H 1.655391 -0.835745 1.287616 C 0.120396 -0.300158 -0.127078 O 0.114160 0.720795 -0.822228 N -0.957197 -0.809812 0.447781 H -0.964184 -1.674806 0.980486 C -2.166575 0.044540 0.259711 H -1.781804 1.073574 0.379292 H -2.509924 -0.068341 -0.790190 H -2.983132 -0.177774 0.914007 NMA-30water-NPT-pos-1_00109 FINAL SINGLE POINT ENERGY -248.222625136837 Magnitude (Debye) : 4.01485 C 1.384186 -1.219177 0.270898 H 2.179979 -1.029388 -0.446981 H 0.976079 -2.277873 0.215258 H 1.662071 -0.860698 1.318294 C 0.109618 -0.308222 -0.123190 O 0.121558 0.709771 -0.821848 N -0.964547 -0.807670 0.461111 H -0.985780 -1.658943 0.998263 C -2.167271 0.047357 0.260793 H -1.774047 1.094253 0.371068 H -2.503676 -0.076165 -0.795696 H -2.988934 -0.194786 0.910811 NMA-30water-NPT-pos-1_00110 FINAL SINGLE POINT ENERGY -248.223123150422 Magnitude (Debye) : 4.02376 C 1.381604 -1.211239 0.260353 H 2.208572 -1.023985 -0.405508 H 0.968375 -2.252317 0.195033 H 1.666444 -0.893870 1.335877 C 0.100548 -0.317104 -0.119071 O 0.129149 0.698389 -0.821068 N -0.972913 -0.804770 0.474197 H -1.007437 -1.640989 1.016803 C -2.167036 0.050314 0.261161 H -1.773293 1.106150 0.363976 H -2.495584 -0.083867 -0.794955 H -2.994763 -0.212797 0.912012 NMA-30water-NPT-pos-1_00111 FINAL SINGLE POINT ENERGY -248.224520323788 Magnitude (Debye) : 4.04307 C 1.377376 -1.202428 0.250541 H 2.237924 -1.018908 -0.366055 H 0.969474 -2.218754 0.177340 H 1.666521 -0.934598 1.337525 C 0.093458 -0.326643 -0.114749 O 0.136799 0.686691 -0.819910 N -0.982159 -0.800882 0.486846 H -1.028727 -1.624409 1.038114 C -2.166033 0.053437 0.260987 H -1.780368 1.107280 0.358333 H -2.485965 -0.091158 -0.788382 H -2.998412 -0.229931 0.915637 NMA-30water-NPT-pos-1_00112 FINAL SINGLE POINT ENERGY -248.225921501364 Magnitude (Debye) : 4.07467 C 1.371724 -1.192682 0.241835 H 2.267628 -1.013236 -0.330957 H 0.977517 -2.184219 0.161103 H 1.661237 -0.980943 1.323818 C 0.088509 -0.336636 -0.110267 O 0.144387 0.674727 -0.818413 N -0.992103 -0.795931 0.498939 H -1.049355 -1.611373 1.063434 C -2.164587 0.056565 0.260561 H -1.794860 1.098664 0.354638 H -2.475772 -0.098014 -0.778033 H -2.997921 -0.244425 0.919682 NMA-30water-NPT-pos-1_00113 FINAL SINGLE POINT ENERGY -248.225969172409 Magnitude (Debye) : 4.11361 C 1.365136 -1.181890 0.234282 H 2.295607 -1.006320 -0.301252 H 0.989570 -2.157742 0.144660 H 1.650512 -1.030137 1.298735 C 0.085744 -0.346847 -0.105674 O 0.151805 0.662558 -0.816632 N -1.002522 -0.790068 0.510488 H -1.069034 -1.601614 1.092372 C -2.163114 0.059381 0.260214 H -1.815207 1.084270 0.353508 H -2.466411 -0.104658 -0.767178 H -2.992341 -0.254941 0.922703 NMA-30water-NPT-pos-1_00114 FINAL SINGLE POINT ENERGY -248.224530280368 Magnitude (Debye) : 4.14842 C 1.358183 -1.170081 0.227629 H 2.318648 -0.997660 -0.277170 H 1.002877 -2.147271 0.125950 H 1.635287 -1.079103 1.269555 C 0.085080 -0.357023 -0.101014 O 0.158961 0.650244 -0.814631 N -1.013160 -0.783630 0.521625 H -1.087400 -1.592742 1.122957 C -2.162051 0.061452 0.260218 H -1.838941 1.070508 0.355587 H -2.459377 -0.111439 -0.759392 H -2.982093 -0.260793 0.924122 NMA-30water-NPT-pos-1_00115 FINAL SINGLE POINT ENERGY -248.222938780968 Magnitude (Debye) : 4.16588 C 1.351266 -1.157687 0.221394 H 2.333516 -0.986723 -0.258702 H 1.016470 -2.155263 0.103106 H 1.617280 -1.125172 1.245790 C 0.086305 -0.366916 -0.096314 O 0.165775 0.637842 -0.812472 N -1.023703 -0.776997 0.532512 H -1.104046 -1.581684 1.152577 C -2.161744 0.062341 0.260687 H -1.863302 1.064540 0.361361 H -2.455778 -0.118591 -0.757271 H -2.968962 -0.262048 0.924305 NMA-30water-NPT-pos-1_00116 FINAL SINGLE POINT ENERGY -248.222505415565 Magnitude (Debye) : 4.15754 C 1.344535 -1.145598 0.215094 H 2.337928 -0.972819 -0.245861 H 1.031475 -2.176949 0.075121 H 1.598164 -1.166788 1.235990 C 0.089089 -0.376305 -0.091569 O 0.172178 0.625400 -0.810202 N -1.033776 -0.770454 0.543247 H -1.118615 -1.566136 1.179077 C -2.162349 0.061835 0.261519 H -1.886229 1.071054 0.370841 H -2.455938 -0.125968 -0.761332 H -2.955808 -0.259492 0.924449 NMA-30water-NPT-pos-1_00117 FINAL SINGLE POINT ENERGY -248.222882250198 Magnitude (Debye) : 4.12311 C 1.338050 -1.134904 0.208612 H 2.331122 -0.955088 -0.238689 H 1.049732 -2.203358 0.042070 H 1.578472 -1.203487 1.243177 C 0.092995 -0.385002 -0.086740 O 0.178115 0.612967 -0.807859 N -1.042960 -0.764127 0.553817 H -1.130891 -1.545410 1.201503 C -2.163802 0.060144 0.262440 H -1.907067 1.089331 0.383272 H -2.459345 -0.132962 -0.769826 H -2.945983 -0.254393 0.926217 NMA-30water-NPT-pos-1_00118 FINAL SINGLE POINT ENERGY -248.222502423232 Magnitude (Debye) : 4.07025 C 1.331909 -1.126627 0.202359 H 2.314091 -0.932555 -0.237209 H 1.072419 -2.225598 0.004854 H 1.557410 -1.235083 1.263097 C 0.097513 -0.392863 -0.081767 O 0.183541 0.600613 -0.805490 N -1.050847 -0.757976 0.564085 H -1.140847 -1.520656 1.220404 C -2.165927 0.057853 0.263137 H -1.926258 1.113583 0.397172 H -2.464938 -0.138691 -0.779568 H -2.942383 -0.248082 0.931047 NMA-30water-NPT-pos-1_00119 FINAL SINGLE POINT ENERGY -248.221091436649 Magnitude (Debye) : 4.00972 C 1.326233 -1.121598 0.197054 H 2.289513 -0.904214 -0.241430 H 1.099679 -2.237227 -0.035195 H 1.533880 -1.261112 1.287342 C 0.102101 -0.399785 -0.076577 O 0.188421 0.588430 -0.803162 N -1.057083 -0.751850 0.573831 H -1.148642 -1.494553 1.237714 C -2.168622 0.055643 0.263402 H -1.944465 1.136200 0.410753 H -2.471558 -0.142318 -0.787197 H -2.946395 -0.241489 0.939308 NMA-30water-NPT-pos-1_00120 FINAL SINGLE POINT ENERGY -248.220180687074 Magnitude (Debye) : 3.95204 C 1.321120 -1.120404 0.193386 H 2.261199 -0.869116 -0.251267 H 1.130816 -2.234876 -0.076662 H 1.507497 -1.281026 1.307635 C 0.106224 -0.405703 -0.071106 O 0.192734 0.576539 -0.800966 N -1.061429 -0.745572 0.582817 H -1.154526 -1.470373 1.256045 C -2.171968 0.054050 0.263229 H -1.962029 1.150837 0.422383 H -2.478287 -0.143322 -0.790190 H -2.957347 -0.234925 0.949831 NMA-30water-NPT-pos-1_00121 FINAL SINGLE POINT ENERGY -248.221418291412 Magnitude (Debye) : 3.90396 C 1.316684 -1.123334 0.191811 H 2.232848 -0.826583 -0.266198 H 1.164606 -2.218242 -0.118352 H 1.478896 -1.294599 1.318167 C 0.109401 -0.410599 -0.065308 O 0.196473 0.565083 -0.799014 N -1.063783 -0.739048 0.590892 H -1.158688 -1.450559 1.277394 C -2.176218 0.053369 0.262805 H -1.978885 1.153896 0.430866 H -2.484650 -0.141631 -0.787444 H -2.972901 -0.228248 0.960248 NMA-30water-NPT-pos-1_00122 FINAL SINGLE POINT ENERGY -248.224651673239 Magnitude (Debye) : 3.86820 C 1.313141 -1.130311 0.192473 H 2.206471 -0.776657 -0.284681 H 1.199559 -2.190042 -0.159619 H 1.449570 -1.302162 1.316245 C 0.111244 -0.414498 -0.059161 O 0.199646 0.554213 -0.797433 N -1.064196 -0.732347 0.598071 H -1.161094 -1.435508 1.301881 C -2.181688 0.053663 0.262453 H -1.994653 1.144920 0.435581 H -2.490656 -0.137646 -0.779470 H -2.990097 -0.221235 0.967891 NMA-30water-NPT-pos-1_00123 FINAL SINGLE POINT ENERGY -248.227701507125 Magnitude (Debye) : 3.84516 C 1.310826 -1.140798 0.195184 H 2.181591 -0.720652 -0.303767 H 1.234159 -2.155908 -0.200733 H 1.421587 -1.304718 1.302409 C 0.111489 -0.417473 -0.052670 O 0.202268 0.544070 -0.796341 N -1.062853 -0.725691 0.604543 H -1.161463 -1.423549 1.327507 C -2.188637 0.054777 0.262537 H -2.008700 1.126612 0.436533 H -2.496739 -0.132195 -0.768291 H -3.006353 -0.213890 0.970677 NMA-30water-NPT-pos-1_00124 FINAL SINGLE POINT ENERGY -248.228209286924 Magnitude (Debye) : 3.83482 C 1.310065 -1.153799 0.199449 H 2.155990 -0.661347 -0.319431 H 1.267143 -2.123597 -0.243086 H 1.397295 -1.303966 1.280538 C 0.110020 -0.419643 -0.045862 O 0.204353 0.534769 -0.795833 N -1.060029 -0.719335 0.610575 H -1.159397 -1.412082 1.351166 C -2.197159 0.056351 0.263377 H -2.020138 1.104607 0.434360 H -2.503551 -0.126408 -0.756980 H -3.020041 -0.206561 0.967630 NMA-30water-NPT-pos-1_00125 FINAL SINGLE POINT ENERGY -248.226209750242 Magnitude (Debye) : 3.83785 C 1.311002 -1.168060 0.204508 H 2.127332 -0.602567 -0.327523 H 1.297788 -2.100611 -0.288671 H 1.378991 -1.302243 1.257784 C 0.106867 -0.421164 -0.038789 O 0.205906 0.526377 -0.795955 N -1.056041 -0.713460 0.616394 H -1.154558 -1.398941 1.370052 C -2.207139 0.057869 0.265165 H -2.027879 1.086501 0.430179 H -2.511643 -0.121494 -0.748779 H -3.030722 -0.199932 0.959076 NMA-30water-NPT-pos-1_00126 FINAL SINGLE POINT ENERGY -248.224012848927 Magnitude (Debye) : 3.85437 C 1.313529 -1.182470 0.209374 H 2.094469 -0.548401 -0.324738 H 1.325941 -2.090575 -0.338356 H 1.368559 -1.302235 1.243290 C 0.102199 -0.422215 -0.031532 O 0.206923 0.518916 -0.796706 N -1.051234 -0.708105 0.622115 H -1.146819 -1.383256 1.382690 C -2.218250 0.058833 0.267905 H -2.030959 1.079356 0.425144 H -2.521109 -0.118446 -0.745922 H -3.039170 -0.194918 0.946617 NMA-30water-NPT-pos-1_00127 FINAL SINGLE POINT ENERGY -248.223392941327 Magnitude (Debye) : 3.88258 C 1.317347 -1.196375 0.213058 H 2.057952 -0.502449 -0.309193 H 1.351681 -2.091368 -0.390125 H 1.367098 -1.306375 1.244451 C 0.096303 -0.422975 -0.024209 O 0.207388 0.512364 -0.798045 N -1.045970 -0.703167 0.627730 H -1.136336 -1.365762 1.389424 C -2.229990 0.059024 0.271402 H -2.029154 1.086132 0.419832 H -2.531362 -0.117783 -0.748705 H -3.047201 -0.192503 0.932876 NMA-30water-NPT-pos-1_00128 FINAL SINGLE POINT ENERGY -248.223387473321 Magnitude (Debye) : 3.92095 C 1.322073 -1.209565 0.215021 H 2.020020 -0.467218 -0.280632 H 1.374964 -2.097166 -0.439376 H 1.374743 -1.316229 1.262079 C 0.089565 -0.423602 -0.016976 O 0.207276 0.506663 -0.799908 N -1.040645 -0.698438 0.633131 H -1.123551 -1.348652 1.392371 C -2.241757 0.058648 0.275324 H -2.023470 1.103839 0.414020 H -2.541234 -0.119490 -0.755383 H -3.057161 -0.193518 0.920920 NMA-30water-NPT-pos-1_00129 FINAL SINGLE POINT ENERGY -248.221978135750 Magnitude (Debye) : 3.96728 C 1.327299 -1.222085 0.215422 H 1.984330 -0.443613 -0.240392 H 1.395616 -2.101935 -0.480935 H 1.390708 -1.332371 1.289471 C 0.082446 -0.424214 -0.010040 O 0.206569 0.501730 -0.802220 N -1.035689 -0.693677 0.638179 H -1.109122 -1.334923 1.394739 C -2.252988 0.058179 0.279303 H -2.015968 1.125432 0.407103 H -2.549350 -0.123190 -0.762966 H -3.070952 -0.198364 0.913337 NMA-30water-NPT-pos-1_00130 FINAL SINGLE POINT ENERGY -248.219179495058 Magnitude (Debye) : 4.01880 C 1.332624 -1.234090 0.214909 H 1.955524 -0.430588 -0.191161 H 1.413496 -2.101477 -0.510831 H 1.413477 -1.354749 1.316634 C 0.075445 -0.424881 -0.003649 O 0.205261 0.497461 -0.804902 N -1.031559 -0.688713 0.642804 H -1.093755 -1.327177 1.399409 C -2.263310 0.058080 0.283069 H -2.009102 1.143426 0.398667 H -2.554577 -0.128407 -0.768355 H -3.088915 -0.206743 0.911275 NMA-30water-NPT-pos-1_00131 FINAL SINGLE POINT ENERGY -248.216717793573 Magnitude (Debye) : 4.07126 C 1.337678 -1.245780 0.214269 H 1.938529 -0.425227 -0.136468 H 1.428627 -2.093962 -0.527120 H 1.441042 -1.383070 1.334872 C 0.069065 -0.425624 0.001918 O 0.203365 0.493741 -0.807877 N -1.028706 -0.683540 0.647115 H -1.078063 -1.326313 1.407343 C -2.272621 0.058612 0.286524 H -2.005084 1.152392 0.388753 H -2.556315 -0.134775 -0.769273 H -3.109356 -0.217602 0.914079 NMA-30water-NPT-pos-1_00132 FINAL SINGLE POINT ENERGY -248.216164860021 Magnitude (Debye) : 4.11910 C 1.342163 -1.257287 0.214213 H 1.937423 -0.423746 -0.079833 H 1.441273 -2.079871 -0.530184 H 1.471142 -1.417015 1.338810 C 0.063768 -0.426420 0.006385 O 0.200913 0.490450 -0.811069 N -1.027523 -0.678336 0.651402 H -1.062573 -1.331047 1.416988 C -2.281031 0.059788 0.289746 H -2.005504 1.149894 0.377840 H -2.554590 -0.142150 -0.764781 H -3.129136 -0.229359 0.919805 NMA-30water-NPT-pos-1_00133 FINAL SINGLE POINT ENERGY -248.217685566577 Magnitude (Debye) : 4.15717 C 1.345904 -1.268481 0.215280 H 1.953983 -0.423471 -0.023879 H 1.451966 -2.061864 -0.522872 H 1.501462 -1.456322 1.326679 C 0.059929 -0.427218 0.009526 O 0.197955 0.487457 -0.814393 N -1.028256 -0.673370 0.656031 H -1.047846 -1.338671 1.425221 C -2.288716 0.061395 0.292919 H -2.011105 1.136643 0.366727 H -2.549969 -0.150649 -0.755424 H -3.144857 -0.240328 0.926173 NMA-30water-NPT-pos-1_00134 FINAL SINGLE POINT ENERGY -248.219815500103 Magnitude (Debye) : 4.18168 C 1.348888 -1.278821 0.217820 H 1.986685 -0.424550 0.029920 H 1.461525 -2.044480 -0.510464 H 1.529834 -1.500851 1.300137 C 0.057793 -0.427959 0.011212 O 0.194547 0.484636 -0.817752 N -1.030944 -0.668884 0.661281 H -1.034571 -1.346371 1.428978 C -2.295798 0.063025 0.296262 H -2.021645 1.116413 0.356392 H -2.543409 -0.160639 -0.743067 H -3.153913 -0.249116 0.931373 NMA-30water-NPT-pos-1_00135 FINAL SINGLE POINT ENERGY -248.221176450102 Magnitude (Debye) : 4.18891 C 1.351234 -1.287438 0.221977 H 2.031038 -0.429733 0.080717 H 1.470953 -2.033114 -0.499828 H 1.554483 -1.550712 1.264093 C 0.057441 -0.428598 0.011443 O 0.190749 0.481866 -0.821050 N -1.035412 -0.665007 0.667249 H -1.023534 -1.352274 1.426506 C -2.302300 0.064113 0.299962 H -2.035906 1.095632 0.347827 H -2.536062 -0.172649 -0.730420 H -3.155121 -0.254897 0.934536 NMA-30water-NPT-pos-1_00136 FINAL SINGLE POINT ENERGY -248.222123997495 Magnitude (Debye) : 4.17461 C 1.353122 -1.293498 0.227592 H 2.081077 -0.442517 0.127687 H 1.481070 -2.031637 -0.497082 H 1.574246 -1.606468 1.226125 C 0.058798 -0.429119 0.010355 O 0.186623 0.479048 -0.824206 N -1.041303 -0.661717 0.673824 H -1.015522 -1.356009 1.417919 C -2.308143 0.064048 0.304109 H -2.052060 1.081938 0.341812 H -2.529061 -0.187165 -0.720206 H -3.149007 -0.257557 0.935930 NMA-30water-NPT-pos-1_00137 FINAL SINGLE POINT ENERGY -248.223831334457 Magnitude (Debye) : 4.13605 C 1.354766 -1.296601 0.234135 H 2.130959 -0.465429 0.169915 H 1.491968 -2.039701 -0.504599 H 1.588522 -1.669077 1.194527 C 0.061650 -0.429540 0.008193 O 0.182231 0.476116 -0.827174 N -1.048160 -0.658859 0.680724 H -1.011212 -1.358814 1.405154 C -2.313151 0.062398 0.308647 H -2.068510 1.081147 0.338695 H -2.523307 -0.204330 -0.714185 H -3.137830 -0.257727 0.936976 NMA-30water-NPT-pos-1_00138 FINAL SINGLE POINT ENERGY -248.226185759708 Magnitude (Debye) : 4.07505 C 1.356439 -1.296968 0.240935 H 2.175978 -0.499284 0.206624 H 1.502809 -2.052464 -0.520180 H 1.596621 -1.738972 1.174632 C 0.065693 -0.429914 0.005270 O 0.177635 0.473034 -0.829945 N -1.055494 -0.656188 0.687569 H -1.011093 -1.363134 1.391358 C -2.317042 0.059151 0.313343 H -2.084745 1.093915 0.338310 H -2.519365 -0.223681 -0.712450 H -3.125224 -0.256637 0.940008 NMA-30water-NPT-pos-1_00139 FINAL SINGLE POINT ENERGY -248.227713637583 Magnitude (Debye) : 3.99912 C 1.358483 -1.295369 0.247586 H 2.213074 -0.543135 0.237417 H 1.512224 -2.063224 -0.539161 H 1.597010 -1.814422 1.165910 C 0.070577 -0.430309 0.001930 O 0.172903 0.469804 -0.832553 N -1.062841 -0.653461 0.694005 H -1.015450 -1.371577 1.379641 C -2.319528 0.054735 0.317844 H -2.101377 1.115216 0.340120 H -2.517507 -0.244135 -0.713465 H -3.115226 -0.255731 0.947583 NMA-30water-NPT-pos-1_00140 FINAL SINGLE POINT ENERGY -248.227534716551 Magnitude (Debye) : 3.91862 C 1.361207 -1.292923 0.254071 H 2.241128 -0.594441 0.262409 H 1.518880 -2.066227 -0.557003 H 1.587536 -1.890968 1.163073 C 0.075948 -0.430806 -0.001484 O 0.168105 0.466455 -0.835064 N -1.069784 -0.650556 0.699814 H -1.024444 -1.385443 1.371575 C -2.320483 0.049748 0.321815 H -2.119346 1.137241 0.343452 H -2.517871 -0.264256 -0.714778 H -3.110720 -0.256057 0.961314 NMA-30water-NPT-pos-1_00141 FINAL SINGLE POINT ENERGY -248.226144761655 Magnitude (Debye) : 3.84303 C 1.364729 -1.290824 0.260553 H 2.261139 -0.649319 0.282248 H 1.521812 -2.057981 -0.570645 H 1.566470 -1.962746 1.159774 C 0.081474 -0.431481 -0.004655 O 0.163314 0.463031 -0.837559 N -1.075955 -0.647536 0.704977 H -1.038145 -1.403747 1.366399 C -2.320074 0.044678 0.325088 H -2.139182 1.152803 0.347659 H -2.520595 -0.282639 -0.713952 H -3.112064 -0.257771 0.980808 NMA-30water-NPT-pos-1_00142 FINAL SINGLE POINT ENERGY -248.224600114397 Magnitude (Debye) : 3.77917 C 1.368855 -1.290104 0.267186 H 2.276124 -0.702976 0.298105 H 1.520503 -2.037426 -0.578878 H 1.533220 -2.024250 1.151213 C 0.086870 -0.432391 -0.007301 O 0.158595 0.459579 -0.840110 N -1.081026 -0.644611 0.709607 H -1.056439 -1.423575 1.361598 C -2.318711 0.039775 0.327717 H -2.160733 1.157205 0.352187 H -2.525838 -0.298222 -0.709288 H -3.117005 -0.260167 1.003584 NMA-30water-NPT-pos-1_00143 FINAL SINGLE POINT ENERGY -248.224074259828 Magnitude (Debye) : 3.73151 C 1.373103 -1.291452 0.274052 H 2.290347 -0.750548 0.311585 H 1.514894 -2.005731 -0.582421 H 1.488388 -2.071387 1.134846 C 0.091900 -0.433562 -0.009180 O 0.154010 0.456130 -0.842752 N -1.084702 -0.642025 0.713844 H -1.078858 -1.441462 1.354304 C -2.316885 0.035070 0.329918 H -2.183210 1.148845 0.356594 H -2.533753 -0.310473 -0.700194 H -3.121933 -0.262213 1.026104 NMA-30water-NPT-pos-1_00144 FINAL SINGLE POINT ENERGY -248.225016012533 Magnitude (Debye) : 3.70257 C 1.376864 -1.295101 0.281189 H 2.307547 -0.788357 0.324546 H 1.505398 -1.965994 -0.583932 H 1.433545 -2.101939 1.110270 C 0.096387 -0.434984 -0.010102 O 0.149609 0.452693 -0.845487 N -1.086738 -0.639956 0.717767 H -1.104525 -1.454777 1.342502 C -2.315023 0.030416 0.331969 H -2.205362 1.129321 0.360546 H -2.544469 -0.319453 -0.687271 H -3.123419 -0.263116 1.045078 NMA-30water-NPT-pos-1_00145 FINAL SINGLE POINT ENERGY -248.226678560251 Magnitude (Debye) : 3.69255 C 1.379640 -1.300773 0.288615 H 2.328792 -0.815029 0.338825 H 1.492906 -1.922716 -0.587774 H 1.370939 -2.115897 1.079050 C 0.100213 -0.436605 -0.009928 O 0.145430 0.449258 -0.848283 N -1.086957 -0.638460 0.721359 H -1.132231 -1.462576 1.325622 C -2.313422 0.025521 0.334135 H -2.225695 1.103346 0.363813 H -2.558083 -0.325788 -0.672155 H -3.119229 -0.262647 1.058369 NMA-30water-NPT-pos-1_00146 FINAL SINGLE POINT ENERGY -248.227574806742 Magnitude (Debye) : 3.69870 C 1.381194 -1.307770 0.296267 H 2.351639 -0.831666 0.355961 H 1.478674 -1.880664 -0.598939 H 1.303147 -2.115856 1.044676 C 0.103317 -0.438329 -0.008588 O 0.141499 0.445794 -0.851094 N -1.085276 -0.637466 0.724523 H -1.160627 -1.465888 1.304615 C -2.312237 0.019988 0.336608 H -2.242724 1.078095 0.366254 H -2.574644 -0.330517 -0.657118 H -3.108772 -0.261217 1.065411 NMA-30water-NPT-pos-1_00147 FINAL SINGLE POINT ENERGY -248.227054429278 Magnitude (Debye) : 3.71584 C 1.381546 -1.315186 0.303855 H 2.371388 -0.840984 0.377020 H 1.464037 -1.843196 -0.620716 H 1.232559 -2.107216 1.012356 C 0.105686 -0.440026 -0.006091 O 0.137838 0.442257 -0.853863 N -1.081710 -0.636809 0.727108 H -1.188427 -1.467439 1.281603 C -2.311493 0.013450 0.339464 H -2.255262 1.061203 0.367749 H -2.594049 -0.334804 -0.644430 H -3.093192 -0.259805 1.067334 NMA-30water-NPT-pos-1_00148 FINAL SINGLE POINT ENERGY -248.225698916605 Magnitude (Debye) : 3.73861 C 1.380873 -1.322190 0.310760 H 2.383205 -0.846145 0.402563 H 1.450161 -1.811132 -0.652268 H 1.160851 -2.097297 0.987964 C 0.107353 -0.441534 -0.002532 O 0.134463 0.438599 -0.856534 N -1.076374 -0.636296 0.728975 H -1.214517 -1.470672 1.259065 C -2.311100 0.005796 0.342621 H -2.262656 1.057333 0.368106 H -2.615888 -0.339578 -0.635602 H -3.075175 -0.259771 1.066820 NMA-30water-NPT-pos-1_00149 FINAL SINGLE POINT ENERGY -248.224220772610 Magnitude (Debye) : 3.76284 C 1.379360 -1.328276 0.316214 H 2.383693 -0.849911 0.432725 H 1.438013 -1.783337 -0.688449 H 1.089128 -2.092465 0.975569 C 0.108390 -0.442681 0.001915 O 0.131390 0.434776 -0.859057 N -1.069489 -0.635819 0.730068 H -1.237842 -1.478169 1.238760 C -2.310905 -0.002653 0.345841 H -2.264865 1.065496 0.367041 H -2.639300 -0.345258 -0.630849 H -3.058365 -0.262542 1.067575 NMA-30water-NPT-pos-1_00150 FINAL SINGLE POINT ENERGY -248.222462785560 Magnitude (Debye) : 3.78488 C 1.377002 -1.333431 0.319699 H 2.371596 -0.854162 0.467361 H 1.428464 -1.758287 -0.722176 H 1.019194 -2.094705 0.974885 C 0.108903 -0.443297 0.007015 O 0.128635 0.430753 -0.861386 N -1.061377 -0.635437 0.730456 H -1.257121 -1.490293 1.220978 C -2.310757 -0.011261 0.348798 H -2.262342 1.079808 0.364304 H -2.662962 -0.351738 -0.629039 H -3.046178 -0.269153 1.073183 NMA-30water-NPT-pos-1_00151 FINAL SINGLE POINT ENERGY -248.220066941012 Magnitude (Debye) : 3.80150 C 1.373464 -1.338045 0.321120 H 2.347921 -0.859664 0.506227 H 1.422301 -1.735110 -0.747089 H 0.954562 -2.101279 0.981458 C 0.109024 -0.443237 0.012506 O 0.126215 0.426509 -0.863470 N -1.052435 -0.635360 0.730307 H -1.270711 -1.505093 1.204703 C -2.310581 -0.019367 0.351229 H -2.255859 1.092790 0.359844 H -2.685248 -0.358605 -0.628170 H -3.040251 -0.279758 1.085551 NMA-30water-NPT-pos-1_00152 FINAL SINGLE POINT ENERGY -248.217669910422 Magnitude (Debye) : 3.81165 C 1.368138 -1.342614 0.320672 H 2.315697 -0.866022 0.549164 H 1.420201 -1.713793 -0.759044 H 0.899690 -2.107676 0.989436 C 0.108898 -0.442388 0.018120 O 0.124146 0.422047 -0.865255 N -1.043086 -0.635850 0.729804 H -1.276844 -1.519530 1.188493 C -2.310407 -0.026524 0.353055 H -2.246335 1.098278 0.353861 H -2.704508 -0.365435 -0.626087 H -3.039548 -0.293404 1.103898 NMA-30water-NPT-pos-1_00153 FINAL SINGLE POINT ENERGY -248.216713750762 Magnitude (Debye) : 3.81784 C 1.360349 -1.347502 0.318675 H 2.279220 -0.871949 0.596231 H 1.422721 -1.695038 -0.756654 H 0.858414 -2.110343 0.993967 C 0.108670 -0.440694 0.023616 O 0.122443 0.417395 -0.866696 N -1.033730 -0.637104 0.729085 H -1.274111 -1.531014 1.171368 C -2.310324 -0.032569 0.354407 H -2.234711 1.092792 0.346751 H -2.719375 -0.372025 -0.621141 H -3.040932 -0.308294 1.125169 NMA-30water-NPT-pos-1_00154 FINAL SINGLE POINT ENERGY -248.218112254430 Magnitude (Debye) : 3.82593 C 1.349592 -1.352835 0.315531 H 2.242599 -0.875963 0.647546 H 1.430359 -1.680117 -0.741497 H 0.832929 -2.107749 0.992136 C 0.108472 -0.438153 0.028782 O 0.121119 0.412616 -0.867775 N -1.024713 -0.639199 0.728224 H -1.261891 -1.538450 1.153286 C -2.310403 -0.037595 0.355551 H -2.221856 1.075947 0.339004 H -2.729008 -0.378514 -0.612632 H -3.040690 -0.322359 1.145479 NMA-30water-NPT-pos-1_00155 FINAL SINGLE POINT ENERGY -248.221084027016 Magnitude (Debye) : 3.84272 C 1.335731 -1.358449 0.311782 H 2.208004 -0.877347 0.702710 H 1.443684 -1.670751 -0.718192 H 0.823381 -2.100538 0.983108 C 0.108415 -0.434824 0.033439 O 0.120188 0.407804 -0.868517 N -1.016315 -0.642073 0.727236 H -1.240545 -1.542666 1.135229 C -2.310643 -0.041908 0.356804 H -2.208475 1.050497 0.331091 H -2.733243 -0.385417 -0.601005 H -3.035903 -0.333788 1.161528 NMA-30water-NPT-pos-1_00156 FINAL SINGLE POINT ENERGY -248.223725237071 Magnitude (Debye) : 3.87158 C 1.319081 -1.363889 0.308130 H 2.174871 -0.876715 0.760110 H 1.463501 -1.668868 -0.693886 H 0.827731 -2.091532 0.968175 C 0.108587 -0.430821 0.037426 O 0.119660 0.403085 -0.868993 N -1.008759 -0.645548 0.726103 H -1.211356 -1.546248 1.118979 C -2.310967 -0.045986 0.358471 H -2.195005 1.022049 0.323359 H -2.732613 -0.393582 -0.587797 H -3.025165 -0.341354 1.171432 NMA-30water-NPT-pos-1_00157 FINAL SINGLE POINT ENERGY -248.225242289646 Magnitude (Debye) : 3.90909 C 1.300329 -1.368496 0.305255 H 2.140836 -0.875664 0.816835 H 1.490861 -1.675953 -0.676073 H 0.841801 -2.085728 0.950782 C 0.109049 -0.426308 0.040598 O 0.119549 0.398605 -0.869320 N -1.002222 -0.649400 0.724820 H -1.176177 -1.552624 1.106582 C -2.311234 -0.050389 0.360792 H -2.181561 0.997940 0.315940 H -2.728196 -0.404029 -0.575276 H -3.008809 -0.344561 1.175073 NMA-30water-NPT-pos-1_00158 FINAL SINGLE POINT ENERGY -248.226650754129 Magnitude (Debye) : 3.94545 C 1.280373 -1.371615 0.303464 H 2.103485 -0.875883 0.869385 H 1.526463 -1.691953 -0.668588 H 0.859919 -2.089725 0.935980 C 0.109831 -0.421499 0.042826 O 0.119866 0.394529 -0.869650 N -0.996859 -0.653473 0.723435 H -1.136928 -1.564324 1.099535 C -2.311251 -0.055579 0.363882 H -2.168098 0.984664 0.308754 H -2.721292 -0.417670 -0.565761 H -2.988868 -0.343681 1.174183 NMA-30water-NPT-pos-1_00159 FINAL SINGLE POINT ENERGY -248.228680536795 Magnitude (Debye) : 3.96926 C 1.260139 -1.372898 0.302542 H 2.061566 -0.878445 0.914641 H 1.569497 -1.714464 -0.668869 H 0.876738 -2.109441 0.928292 C 0.110910 -0.416644 0.044009 O 0.120624 0.391027 -0.870148 N -0.992800 -0.657786 0.722081 H -1.095251 -1.581219 1.098062 C -2.310750 -0.061680 0.367650 H -2.154813 0.984581 0.301653 H -2.713000 -0.434923 -0.560751 H -2.968780 -0.339665 1.172140 NMA-30water-NPT-pos-1_00160 FINAL SINGLE POINT ENERGY -248.229996556869 Magnitude (Debye) : 3.97295 C 1.240382 -1.372568 0.302110 H 2.015311 -0.883533 0.950608 H 1.617124 -1.739255 -0.669813 H 0.889511 -2.146263 0.928410 C 0.112189 -0.412012 0.044098 O 0.121837 0.388265 -0.870969 N -0.990106 -0.662531 0.720945 H -1.052625 -1.600181 1.101053 C -2.309388 -0.068413 0.371781 H -2.142433 0.994553 0.294622 H -2.703886 -0.455427 -0.560246 H -2.952631 -0.333840 1.173185 NMA-30water-NPT-pos-1_00161 FINAL SINGLE POINT ENERGY -248.228795182945 Magnitude (Debye) : 3.95579 C 1.221580 -1.371445 0.302024 H 1.966275 -0.890481 0.976807 H 1.665255 -1.761673 -0.664027 H 0.898429 -2.195195 0.932125 C 0.113483 -0.407866 0.043101 O 0.123513 0.386394 -0.872240 N -0.988718 -0.667958 0.720203 H -1.010685 -1.616584 1.106718 C -2.306834 -0.075298 0.375851 H -2.132028 1.007937 0.287842 H -2.693965 -0.478051 -0.562670 H -2.943766 -0.327343 1.180811 NMA-30water-NPT-pos-1_00162 FINAL SINGLE POINT ENERGY -248.225349645560 Magnitude (Debye) : 3.92437 C 1.204016 -1.370628 0.302366 H 1.917030 -0.897922 0.994384 H 1.709777 -1.777775 -0.646573 H 0.904734 -2.247517 0.933119 C 0.114521 -0.404451 0.041085 O 0.125652 0.385543 -0.874053 N -0.988452 -0.674228 0.719955 H -0.971351 -1.626349 1.113423 C -2.302915 -0.081932 0.379541 H -2.124548 1.017841 0.281581 H -2.682981 -0.501202 -0.565462 H -2.943260 -0.320544 1.195836 NMA-30water-NPT-pos-1_00163 FINAL SINGLE POINT ENERGY -248.221687934534 Magnitude (Debye) : 3.88967 C 1.187878 -1.371131 0.303244 H 1.870785 -0.904039 1.005987 H 1.747454 -1.784843 -0.615658 H 0.909120 -2.294758 0.926219 C 0.114982 -0.401972 0.038150 O 0.128247 0.385808 -0.876469 N -0.989037 -0.681341 0.720201 H -0.936648 -1.627389 1.120297 C -2.297710 -0.088134 0.382792 H -2.120505 1.019303 0.276050 H -2.670789 -0.523262 -0.565977 H -2.949394 -0.312961 1.215692 NMA-30water-NPT-pos-1_00164 FINAL SINGLE POINT ENERGY -248.219576363311 Magnitude (Debye) : 3.86407 C 1.173294 -1.373682 0.304723 H 1.830715 -0.906959 1.015216 H 1.776488 -1.781558 -0.572476 H 0.911411 -2.330823 0.908688 C 0.114545 -0.400589 0.034402 O 0.131281 0.387245 -0.879520 N -0.990176 -0.689112 0.720851 H -0.908386 -1.620214 1.127519 C -2.291513 -0.093932 0.385783 H -2.119874 1.010144 0.271298 H -2.657610 -0.542967 -0.562267 H -2.958648 -0.303769 1.235684 NMA-30water-NPT-pos-1_00165 FINAL SINGLE POINT ENERGY -248.219468850289 Magnitude (Debye) : 3.85808 C 1.160351 -1.378633 0.306895 H 1.799002 -0.905378 1.025586 H 1.796968 -1.768068 -0.520966 H 0.910814 -2.352507 0.880175 C 0.112947 -0.400409 0.029916 O 0.134728 0.389853 -0.883197 N -0.991598 -0.697197 0.721742 H -0.887836 -1.607880 1.136351 C -2.284725 -0.099501 0.388809 H -2.122106 0.991138 0.267136 H -2.644142 -0.559647 -0.553553 H -2.967294 -0.292420 1.251076 NMA-30water-NPT-pos-1_00166 FINAL SINGLE POINT ENERGY -248.220247793586 Magnitude (Debye) : 3.87809 C 1.149089 -1.385892 0.309989 H 1.775918 -0.899226 1.039322 H 1.811343 -1.745992 -0.467592 H 0.906158 -2.359579 0.842376 C 0.110022 -0.401478 0.024716 O 0.138550 0.393569 -0.887447 N -0.993096 -0.705161 0.722672 H -0.875545 -1.595179 1.148873 C -2.277770 -0.105125 0.392178 H -2.126190 0.965902 0.263079 H -2.631529 -0.573338 -0.540365 H -2.972548 -0.278944 1.258586 NMA-30water-NPT-pos-1_00167 FINAL SINGLE POINT ENERGY -248.220504187284 Magnitude (Debye) : 3.92484 C 1.139497 -1.394886 0.314378 H 1.759616 -0.889963 1.056779 H 1.824522 -1.718123 -0.420638 H 0.895975 -2.355044 0.798763 C 0.105727 -0.403796 0.018774 O 0.142698 0.398267 -0.892170 N -0.994529 -0.712606 0.723449 H -0.871418 -1.586816 1.167201 C -2.271037 -0.111153 0.396146 H -2.130774 0.940337 0.258336 H -2.621233 -0.584747 -0.524407 H -2.973081 -0.263970 1.257031 NMA-30water-NPT-pos-1_00168 FINAL SINGLE POINT ENERGY -248.220306616864 Magnitude (Debye) : 3.99284 C 1.131544 -1.404628 0.320388 H 1.746858 -0.880228 1.076884 H 1.842524 -1.687415 -0.388070 H 0.878514 -2.345448 0.754240 C 0.100138 -0.407318 0.012024 O 0.147112 0.403768 -0.897216 N -0.995794 -0.719333 0.723974 H -0.875064 -1.584984 1.192273 C -2.264825 -0.117904 0.400862 H -2.134414 0.921061 0.251922 H -2.614800 -0.595041 -0.508120 H -2.969148 -0.248575 1.247444 NMA-30water-NPT-pos-1_00169 FINAL SINGLE POINT ENERGY -248.220818124780 Magnitude (Debye) : 4.07212 C 1.125354 -1.413936 0.327985 H 1.734131 -0.873088 1.098082 H 1.868945 -1.655500 -0.373888 H 0.851894 -2.340162 0.714149 C 0.093440 -0.411965 0.004393 O 0.151718 0.409852 -0.902397 N -0.996795 -0.725415 0.724278 H -0.886059 -1.588038 1.222925 C -2.259273 -0.125489 0.406286 H -2.135944 0.912658 0.242993 H -2.613494 -0.605437 -0.493957 H -2.962508 -0.234062 1.232932 NMA-30water-NPT-pos-1_00170 FINAL SINGLE POINT ENERGY -248.222470405835 Magnitude (Debye) : 4.15185 C 1.121317 -1.421803 0.336694 H 1.718547 -0.871315 1.119105 H 1.901818 -1.622301 -0.375821 H 0.814946 -2.347725 0.682176 C 0.085888 -0.417635 -0.004168 O 0.156428 0.416276 -0.907492 N -0.997437 -0.731103 0.724488 H -0.903801 -1.591575 1.256138 C -2.254334 -0.133673 0.412121 H -2.134773 0.915192 0.231288 H -2.617917 -0.616695 -0.483531 H -2.956093 -0.221682 1.218174 NMA-30water-NPT-pos-1_00171 FINAL SINGLE POINT ENERGY -248.223888814159 Magnitude (Debye) : 4.22253 C 1.119842 -1.427833 0.345884 H 1.698350 -0.876880 1.139407 H 1.934674 -1.587357 -0.387132 H 0.768884 -2.369995 0.658260 C 0.077778 -0.424211 -0.013659 O 0.161150 0.422786 -0.912273 N -0.997661 -0.736655 0.724735 H -0.927178 -1.590872 1.288253 C -2.249851 -0.141929 0.417841 H -2.130923 0.924246 0.217348 H -2.627772 -0.628783 -0.477009 H -2.953176 -0.212346 1.208274 NMA-30water-NPT-pos-1_00172 FINAL SINGLE POINT ENERGY -248.223407606385 Magnitude (Debye) : 4.27661 C 1.120983 -1.432331 0.355031 H 1.673110 -0.890646 1.159369 H 1.960381 -1.551043 -0.400349 H 0.718197 -2.400474 0.639094 C 0.069428 -0.431577 -0.024013 O 0.165786 0.429139 -0.916533 N -0.997474 -0.742207 0.725081 H -0.954464 -1.582838 1.316223 C -2.245723 -0.149661 0.422873 H -2.124834 0.933420 0.202298 H -2.641930 -0.640931 -0.473108 H -2.955902 -0.206417 1.206938 NMA-30water-NPT-pos-1_00173 FINAL SINGLE POINT ENERGY -248.221092879592 Magnitude (Debye) : 4.31035 C 1.124365 -1.435939 0.363692 H 1.643692 -0.912255 1.180394 H 1.973853 -1.514652 -0.409608 H 0.669241 -2.429226 0.620775 C 0.061158 -0.439618 -0.035099 O 0.170245 0.435104 -0.920111 N -0.996956 -0.747738 0.725484 H -0.983478 -1.566889 1.338443 C -2.242069 -0.156399 0.426825 H -2.117158 0.937014 0.187437 H -2.658773 -0.652008 -0.469681 H -2.963889 -0.203714 1.214840 NMA-30water-NPT-pos-1_00174 FINAL SINGLE POINT ENERGY -248.218408613883 Magnitude (Debye) : 4.32599 C 1.129346 -1.439249 0.371436 H 1.611942 -0.940264 1.204768 H 1.972895 -1.479950 -0.411309 H 0.628044 -2.448102 0.600579 C 0.053284 -0.448217 -0.046740 O 0.174437 0.440471 -0.922892 N -0.996249 -0.753079 0.725792 H -1.011910 -1.545027 1.355138 C -2.239251 -0.161867 0.429587 H -2.108626 0.931513 0.173875 H -2.676618 -0.660990 -0.464525 H -2.974142 -0.203696 1.229552 NMA-30water-NPT-pos-1_00175 FINAL SINGLE POINT ENERGY -248.216685660869 Magnitude (Debye) : 4.33235 C 1.135186 -1.442654 0.377890 H 1.580034 -0.972667 1.235030 H 1.958237 -1.448754 -0.404167 H 0.599055 -2.452625 0.577185 C 0.046104 -0.457236 -0.058729 O 0.178285 0.445053 -0.924806 N -0.995526 -0.757957 0.725762 H -1.037664 -1.521304 1.368288 C -2.237745 -0.165986 0.431283 H -2.099944 0.916083 0.162302 H -2.694089 -0.667307 -0.456042 H -2.982463 -0.205679 1.247061 NMA-30water-NPT-pos-1_00176 FINAL SINGLE POINT ENERGY -248.216220386644 Magnitude (Debye) : 4.34190 C 1.141160 -1.446305 0.382881 H 1.549587 -1.007736 1.272670 H 1.933498 -1.422616 -0.389274 H 0.584757 -2.441958 0.550324 C 0.039887 -0.466521 -0.070841 O 0.181720 0.448685 -0.925824 N -0.994967 -0.762083 0.725107 H -1.059095 -1.500550 1.380869 C -2.237992 -0.168865 0.432168 H -2.091696 0.892638 0.152817 H -2.710350 -0.671019 -0.443627 H -2.985124 -0.208947 1.263529 NMA-30water-NPT-pos-1_00177 FINAL SINGLE POINT ENERGY -248.215836650888 Magnitude (Debye) : 4.36376 C 1.146617 -1.450083 0.386605 H 1.521068 -1.044692 1.316713 H 1.905166 -1.402505 -0.370278 H 0.585478 -2.418630 0.520449 C 0.034853 -0.475895 -0.082834 O 0.184685 0.451230 -0.925945 N -0.994741 -0.765276 0.723607 H -1.075015 -1.486413 1.395250 C -2.240279 -0.170779 0.432554 H -2.084235 0.865611 0.144847 H -2.725217 -0.672839 -0.427784 H -2.979866 -0.212795 1.276365 NMA-30water-NPT-pos-1_00178 FINAL SINGLE POINT ENERGY -248.213877122455 Magnitude (Debye) : 4.39660 C 1.151014 -1.453589 0.389647 H 1.493934 -1.083609 1.363365 H 1.882015 -1.388504 -0.353077 H 0.599076 -2.388600 0.488508 C 0.031169 -0.485175 -0.094448 O 0.187136 0.452582 -0.925193 N -0.994992 -0.767554 0.721199 H -1.084462 -1.479715 1.411538 C -2.244676 -0.172126 0.432757 H -2.077606 0.841174 0.137217 H -2.739116 -0.674024 -0.410009 H -2.966205 -0.216542 1.284643 NMA-30water-NPT-pos-1_00179 FINAL SINGLE POINT ENERGY -248.210648538978 Magnitude (Debye) : 4.42849 C 1.154036 -1.456155 0.392735 H 1.467364 -1.124682 1.407217 H 1.872834 -1.379749 -0.343814 H 0.620688 -2.361371 0.455661 C 0.028933 -0.494188 -0.105399 O 0.189040 0.452669 -0.923602 N -0.995820 -0.769111 0.717974 H -1.086579 -1.478452 1.427286 C -2.250992 -0.173295 0.433019 H -2.071664 0.825415 0.128548 H -2.752898 -0.676121 -0.392433 H -2.945394 -0.219542 1.289194 NMA-30water-NPT-pos-1_00180 FINAL SINGLE POINT ENERGY -248.208937833762 Magnitude (Debye) : 4.44490 C 1.155807 -1.456943 0.396303 H 1.440896 -1.167594 1.443089 H 1.882359 -1.374965 -0.344904 H 0.643540 -2.348690 0.422768 C 0.028178 -0.502789 -0.115384 O 0.190381 0.451459 -0.921220 N -0.997263 -0.770196 0.714075 H -1.080783 -1.479376 1.438846 C -2.258780 -0.174488 0.433410 H -2.066458 0.821722 0.118000 H -2.767516 -0.680561 -0.377229 H -2.920195 -0.221217 1.292527 NMA-30water-NPT-pos-1_00181 FINAL SINGLE POINT ENERGY -248.210769799862 Magnitude (Debye) : 4.43662 C 1.156827 -1.455339 0.400223 H 1.414644 -1.211395 1.467428 H 1.908700 -1.373193 -0.352555 H 0.662209 -2.359513 0.389807 C 0.028868 -0.510890 -0.124087 O 0.191162 0.448968 -0.918124 N -0.999291 -0.770997 0.709589 H -1.067055 -1.479694 1.443128 C -2.267430 -0.175610 0.433761 H -2.062649 0.829058 0.105883 H -2.783638 -0.688188 -0.365881 H -2.894374 -0.221081 1.298375 NMA-30water-NPT-pos-1_00182 FINAL SINGLE POINT ENERGY -248.214405472409 Magnitude (Debye) : 4.40139 C 1.157528 -1.451514 0.403932 H 1.389194 -1.254709 1.478999 H 1.945251 -1.373896 -0.359070 H 0.676504 -2.393243 0.356139 C 0.030911 -0.518456 -0.131206 O 0.191413 0.445260 -0.914421 N -1.001817 -0.771594 0.704490 H -1.046080 -1.478047 1.438730 C -2.276328 -0.176361 0.433725 H -2.061504 0.842733 0.093553 H -2.801335 -0.698919 -0.358593 H -2.871654 -0.218735 1.310479 NMA-30water-NPT-pos-1_00183 FINAL SINGLE POINT ENERGY -248.216746181536 Magnitude (Debye) : 4.34356 C 1.158038 -1.446470 0.406683 H 1.365415 -1.296018 1.479070 H 1.984536 -1.376566 -0.357023 H 0.690801 -2.439741 0.321612 C 0.034165 -0.525489 -0.136496 O 0.191183 0.440436 -0.910249 N -1.004730 -0.771962 0.698648 H -1.019187 -1.474794 1.426327 C -2.285053 -0.176442 0.432990 H -2.064453 0.856869 0.082715 H -2.820028 -0.711732 -0.354189 H -2.854334 -0.213848 1.330667 NMA-30water-NPT-pos-1_00184 FINAL SINGLE POINT ENERGY -248.217133843636 Magnitude (Debye) : 4.27411 C 1.158375 -1.441475 0.407723 H 1.344268 -1.333897 1.471232 H 2.020593 -1.380462 -0.341560 H 0.709824 -2.486228 0.286971 C 0.038452 -0.531999 -0.139790 O 0.190540 0.434620 -0.905764 N -1.007917 -0.771997 0.691861 H -0.988134 -1.471792 1.408439 C -2.293478 -0.175694 0.431483 H -2.072606 0.866570 0.074738 H -2.838747 -0.725016 -0.350580 H -2.842497 -0.206166 1.357408 NMA-30water-NPT-pos-1_00185 FINAL SINGLE POINT ENERGY -248.217264069536 Magnitude (Debye) : 4.20796 C 1.158598 -1.437615 0.406434 H 1.326587 -1.367225 1.460672 H 2.049721 -1.384572 -0.310819 H 0.736180 -2.522592 0.253382 C 0.043569 -0.537978 -0.141026 O 0.189568 0.427952 -0.901130 N -1.011289 -0.771587 0.683934 H -0.954875 -1.471601 1.388527 C -2.301717 -0.174137 0.429423 H -2.086471 0.868997 0.070281 H -2.856524 -0.737085 -0.345511 H -2.834518 -0.195604 1.386238 NMA-30water-NPT-pos-1_00186 FINAL SINGLE POINT ENERGY -248.218948102553 Magnitude (Debye) : 4.15833 C 1.158820 -1.435658 0.402469 H 1.312780 -1.395361 1.452648 H 2.070655 -1.387665 -0.265678 H 0.770279 -2.542706 0.221926 C 0.049302 -0.543390 -0.140237 O 0.188357 0.420583 -0.896517 N -1.014776 -0.770697 0.674782 H -0.921430 -1.476121 1.369490 C -2.309982 -0.171939 0.427214 H -2.105865 0.863703 0.069163 H -2.872730 -0.746632 -0.337216 H -2.828310 -0.182339 1.411705 NMA-30water-NPT-pos-1_00187 FINAL SINGLE POINT ENERGY -248.222319775341 Magnitude (Debye) : 4.13113 C 1.159131 -1.436041 0.395900 H 1.302533 -1.418130 1.450463 H 2.084724 -1.388305 -0.209407 H 0.810926 -2.544126 0.193324 C 0.055436 -0.548172 -0.137537 O 0.187002 0.412672 -0.892085 N -1.018303 -0.769449 0.664499 H -0.889986 -1.485298 1.352319 C -2.318444 -0.169384 0.425306 H -2.129916 0.852605 0.070352 H -2.887245 -0.753020 -0.324816 H -2.822271 -0.166824 1.429278 NMA-30water-NPT-pos-1_00188 FINAL SINGLE POINT ENERGY -248.225681302141 Magnitude (Debye) : 4.12356 C 1.159532 -1.438880 0.387291 H 1.294719 -1.435661 1.454140 H 2.095972 -1.384839 -0.147166 H 0.855800 -2.527832 0.167762 C 0.061754 -0.552246 -0.133084 O 0.185600 0.404384 -0.887974 N -1.021753 -0.768104 0.653345 H -0.863011 -1.496987 1.336008 C -2.327140 -0.166837 0.424101 H -2.157164 0.839651 0.072061 H -2.900489 -0.756394 -0.308440 H -2.815644 -0.149728 1.436430 NMA-30water-NPT-pos-1_00189 FINAL SINGLE POINT ENERGY -248.227139005609 Magnitude (Debye) : 4.12785 C 1.159935 -1.443947 0.377571 H 1.287621 -1.448255 1.460883 H 2.110507 -1.375421 -0.084909 H 0.901722 -2.498527 0.144657 C 0.068047 -0.555526 -0.127067 O 0.184247 0.395898 -0.884303 N -1.024983 -0.766976 0.641643 H -0.843071 -1.508107 1.318734 C -2.335950 -0.164671 0.423878 H -2.185833 0.829877 0.072061 H -2.913369 -0.757654 -0.289141 H -2.808549 -0.131826 1.433066 NMA-30water-NPT-pos-1_00190 FINAL SINGLE POINT ENERGY -248.226373814161 Magnitude (Debye) : 4.13714 C 1.160334 -1.450615 0.367767 H 1.279365 -1.456430 1.466809 H 2.133956 -1.358230 -0.027467 H 0.944954 -2.465234 0.122323 C 0.074118 -0.557944 -0.119694 O 0.183043 0.387404 -0.881179 N -1.027871 -0.766325 0.629690 H -0.832398 -1.516138 1.299218 C -2.344616 -0.163141 0.424728 H -2.214253 0.827562 0.068311 H -2.927114 -0.758237 -0.268627 H -2.801936 -0.113865 1.421612 NMA-30water-NPT-pos-1_00191 FINAL SINGLE POINT ENERGY -248.224556167790 Magnitude (Debye) : 4.14913 C 1.161067 -1.457873 0.358738 H 1.268310 -1.461052 1.468606 H 2.167513 -1.332048 0.023104 H 0.981893 -2.440769 0.097786 C 0.079797 -0.559451 -0.111197 O 0.182086 0.379096 -0.878707 N -1.030375 -0.766306 0.617706 H -0.832463 -1.520091 1.277507 C -2.352795 -0.162257 0.426474 H -2.241257 0.834066 0.059758 H -2.942958 -0.759710 -0.248783 H -2.797445 -0.096414 1.406768 NMA-30water-NPT-pos-1_00192 FINAL SINGLE POINT ENERGY -248.223811615151 Magnitude (Debye) : 4.16521 C 1.162829 -1.464635 0.351063 H 1.253301 -1.463410 1.464430 H 2.206313 -1.297018 0.067195 H 1.010413 -2.437113 0.067659 C 0.084952 -0.560019 -0.101842 O 0.181472 0.371151 -0.876980 N -1.032566 -0.766940 0.605822 H -0.843752 -1.520826 1.255116 C -2.360149 -0.161763 0.428670 H -2.266244 0.846954 0.046752 H -2.961660 -0.763223 -0.231059 H -2.796996 -0.079739 1.394545 NMA-30water-NPT-pos-1_00193 FINAL SINGLE POINT ENERGY -248.224761435726 Magnitude (Debye) : 4.18643 C 1.166333 -1.470422 0.344952 H 1.233783 -1.465183 1.454226 H 2.242158 -1.254911 0.105858 H 1.031060 -2.457002 0.030566 C 0.089498 -0.559645 -0.091934 O 0.181292 0.363715 -0.876067 N -1.034633 -0.768138 0.594106 H -0.865783 -1.520810 1.234682 C -2.366464 -0.161274 0.430756 H -2.288957 0.861265 0.030756 H -2.983102 -0.769062 -0.215948 H -2.801988 -0.063854 1.390257 NMA-30water-NPT-pos-1_00194 FINAL SINGLE POINT ENERGY -248.225308489549 Magnitude (Debye) : 4.21130 C 1.172024 -1.475617 0.340213 H 1.209815 -1.468292 1.439726 H 2.267406 -1.208620 0.139603 H 1.046493 -2.491292 -0.011295 C 0.093402 -0.558357 -0.081808 O 0.181620 0.356890 -0.876006 N -1.036850 -0.769760 0.582609 H -0.897376 -1.523197 1.219077 C -2.371766 -0.160442 0.432302 H -2.309249 0.871728 0.013645 H -3.006181 -0.776558 -0.202863 H -2.812334 -0.048775 1.396067 NMA-30water-NPT-pos-1_00195 FINAL SINGLE POINT ENERGY -248.224422272160 Magnitude (Debye) : 4.23691 C 1.180024 -1.480937 0.336405 H 1.181978 -1.474681 1.424119 H 2.277108 -1.161347 0.168302 H 1.059757 -2.526146 -0.053651 C 0.096690 -0.556226 -0.071807 O 0.182517 0.350741 -0.876801 N -1.039522 -0.771723 0.571443 H -0.937045 -1.530241 1.210049 C -2.376322 -0.159047 0.433181 H -2.326967 0.874453 -0.002910 H -3.029116 -0.784419 -0.190475 H -2.826085 -0.034795 1.409950 NMA-30water-NPT-pos-1_00196 FINAL SINGLE POINT ENERGY -248.223223493925 Magnitude (Debye) : 4.26028 C 1.190174 -1.486885 0.333054 H 1.151194 -1.486106 1.411161 H 2.269509 -1.115944 0.191518 H 1.073260 -2.550122 -0.092445 C 0.099433 -0.553364 -0.062248 O 0.184020 0.345295 -0.878416 N -1.042929 -0.774087 0.560843 H -0.983189 -1.541797 1.207054 C -2.380519 -0.157011 0.433523 H -2.341926 0.867703 -0.017836 H -3.049953 -0.791252 -0.177300 H -2.840085 -0.022463 1.427047 NMA-30water-NPT-pos-1_00197 FINAL SINGLE POINT ENERGY -248.222959093708 Magnitude (Debye) : 4.27888 C 1.202035 -1.493599 0.329832 H 1.118576 -1.503974 1.403705 H 2.245976 -1.074449 0.208813 H 1.088621 -2.556347 -0.124912 C 0.101720 -0.549924 -0.053385 O 0.186149 0.340554 -0.880769 N -1.047295 -0.777051 0.551136 H -1.033892 -1.555219 1.207274 C -2.384688 -0.154398 0.433577 H -2.353911 0.852099 -0.030876 H -3.067045 -0.796035 -0.162219 H -2.851072 -0.012324 1.442065 NMA-30water-NPT-pos-1_00198 FINAL SINGLE POINT ENERGY -248.223654025957 Magnitude (Debye) : 4.29105 C 1.214901 -1.500924 0.326673 H 1.085467 -1.529201 1.402278 H 2.210917 -1.037666 0.219942 H 1.106793 -2.542352 -0.149857 C 0.103615 -0.546096 -0.045390 O 0.188905 0.336500 -0.883740 N -1.052777 -0.780845 0.542643 H -1.086682 -1.566802 1.206931 C -2.389003 -0.151408 0.433604 H -2.362718 0.830539 -0.042724 H -3.079430 -0.798418 -0.144802 H -2.856504 -0.004651 1.451015 NMA-30water-NPT-pos-1_00199 FINAL SINGLE POINT ENERGY -248.223974196683 Magnitude (Debye) : 4.29614 C 1.227831 -1.508518 0.323821 H 1.053626 -1.562097 1.404721 H 2.171555 -1.004783 0.224965 H 1.128147 -2.509844 -0.167830 C 0.105121 -0.542105 -0.038351 O 0.192281 0.333103 -0.887193 N -1.059460 -0.785621 0.535576 H -1.138642 -1.573559 1.202852 C -2.393481 -0.148337 0.433825 H -2.368217 0.807730 -0.054969 H -3.087060 -0.798846 -0.125418 H -2.854966 0.000691 1.451992 NMA-30water-NPT-pos-1_00200 FINAL SINGLE POINT ENERGY -248.222496259285 Magnitude (Debye) : 4.29409 C 1.239786 -1.515887 0.321781 H 1.025245 -1.602269 1.407232 H 2.136726 -0.973378 0.224352 H 1.152485 -2.464975 -0.181572 C 0.106175 -0.538193 -0.032283 O 0.196264 0.330329 -0.890988 N -1.067350 -0.791391 0.529990 H -1.186833 -1.574344 1.193488 C -2.398008 -0.145501 0.434386 H -2.370406 0.789003 -0.069675 H -3.090867 -0.798503 -0.105166 H -2.846290 0.004291 1.445383 NMA-30water-NPT-pos-1_00201 FINAL SINGLE POINT ENERGY -248.219229900298 Magnitude (Debye) : 4.28575 C 1.249910 -1.522295 0.321223 H 1.002679 -1.648668 1.405981 H 2.113954 -0.940630 0.219140 H 1.179092 -2.418484 -0.196564 C 0.106653 -0.534588 -0.027168 O 0.200829 0.328125 -0.894992 N -1.076354 -0.798009 0.525763 H -1.228771 -1.570264 1.179290 C -2.402378 -0.143095 0.435264 H -2.369449 0.778317 -0.088438 H -3.092560 -0.799052 -0.085640 H -2.831538 0.007197 1.433833 NMA-30water-NPT-pos-1_00202 FINAL SINGLE POINT ENERGY -248.216492653927 Magnitude (Debye) : 4.27353 C 1.257812 -1.526732 0.322826 H 0.988010 -1.699802 1.398360 H 2.106018 -0.905706 0.211081 H 1.207122 -2.383432 -0.220446 C 0.106405 -0.531486 -0.022976 O 0.205941 0.326418 -0.899064 N -1.086286 -0.805183 0.522624 H -1.262812 -1.564559 1.162634 C -2.406338 -0.141085 0.436180 H -2.365711 0.776404 -0.111304 H -3.094156 -0.802132 -0.068493 H -2.812824 0.010851 1.421928 NMA-30water-NPT-pos-1_00203 FINAL SINGLE POINT ENERGY -248.216724460333 Magnitude (Debye) : 4.26092 C 1.263588 -1.528373 0.326901 H 0.982664 -1.754079 1.383587 H 2.110223 -0.871127 0.202571 H 1.236322 -2.367959 -0.259067 C 0.105294 -0.529038 -0.019690 O 0.211545 0.325107 -0.903063 N -1.096877 -0.812528 0.520197 H -1.288328 -1.561892 1.147207 C -2.409655 -0.139235 0.436611 H -2.359785 0.780581 -0.136430 H -3.097323 -0.808717 -0.054888 H -2.792823 0.016904 1.415157 NMA-30water-NPT-pos-1_00204 FINAL SINGLE POINT ENERGY -248.218552501434 Magnitude (Debye) : 4.25049 C 1.267593 -1.527209 0.332965 H 0.987163 -1.810139 1.362792 H 2.121023 -0.841530 0.196220 H 1.267121 -2.368382 -0.311061 C 0.103224 -0.527347 -0.017309 O 0.217571 0.324068 -0.906840 N -1.107821 -0.819674 0.518106 H -1.305448 -1.566745 1.136641 C -2.412219 -0.137267 0.435989 H -2.352435 0.786369 -0.160851 H -3.102805 -0.818588 -0.045043 H -2.773873 0.026805 1.417811 NMA-30water-NPT-pos-1_00205 FINAL SINGLE POINT ENERGY -248.219191792091 Magnitude (Debye) : 4.24264 C 1.270260 -1.523882 0.339852 H 1.001081 -1.867091 1.338688 H 2.132976 -0.821383 0.194365 H 1.299657 -2.372883 -0.368430 C 0.100164 -0.526472 -0.015836 O 0.223931 0.323164 -0.910240 N -1.118825 -0.826411 0.516102 H -1.314408 -1.581181 1.132649 C -2.414091 -0.134992 0.433987 H -2.344444 0.789498 -0.181650 H -3.110259 -0.830236 -0.038145 H -2.757061 0.041310 1.430565 NMA-30water-NPT-pos-1_00206 FINAL SINGLE POINT ENERGY -248.218499506999 Magnitude (Debye) : 4.23588 C 1.271979 -1.519061 0.346264 H 1.023237 -1.924496 1.314715 H 2.142216 -0.813495 0.198751 H 1.333201 -2.370126 -0.422079 C 0.096133 -0.526437 -0.015257 O 0.230529 0.322254 -0.913099 N -1.129631 -0.832768 0.514131 H -1.315086 -1.603498 1.133991 C -2.415445 -0.132362 0.430669 H -2.336447 0.787174 -0.196840 H -3.118567 -0.841300 -0.032702 H -2.742046 0.060211 1.449751 NMA-30water-NPT-pos-1_00207 FINAL SINGLE POINT ENERGY -248.218114363764 Magnitude (Debye) : 4.22780 C 1.273005 -1.513192 0.351196 H 1.052108 -1.982020 1.293658 H 2.146868 -0.818490 0.210418 H 1.366420 -2.353098 -0.465299 C 0.091187 -0.527239 -0.015520 O 0.237266 0.321210 -0.915254 N -1.139997 -0.838951 0.512273 H -1.307244 -1.629105 1.137284 C -2.416467 -0.129458 0.426412 H -2.328827 0.778573 -0.205803 H -3.126429 -0.849293 -0.027100 H -2.727766 0.082529 1.469150 NMA-30water-NPT-pos-1_00208 FINAL SINGLE POINT ENERGY -248.219273861562 Magnitude (Debye) : 4.21613 C 1.273417 -1.506615 0.354117 H 1.086234 -2.038779 1.276304 H 2.147148 -0.834733 0.229709 H 1.397766 -2.319028 -0.494430 C 0.085399 -0.528867 -0.016533 O 0.244050 0.319930 -0.916571 N -1.149665 -0.845205 0.510630 H -1.291135 -1.652752 1.138838 C -2.417290 -0.126473 0.421745 H -2.321690 0.764902 -0.209435 H -3.132940 -0.852272 -0.020082 H -2.713285 0.106944 1.482632 NMA-30water-NPT-pos-1_00209 FINAL SINGLE POINT ENERGY -248.221868849332 Magnitude (Debye) : 4.19902 C 1.273119 -1.499710 0.354980 H 1.124259 -2.092839 1.261120 H 2.145379 -0.858428 0.256396 H 1.425762 -2.268523 -0.508664 C 0.078859 -0.531308 -0.018172 O 0.250798 0.318348 -0.916959 N -1.158357 -0.851701 0.509238 H -1.267834 -1.670419 1.136116 C -2.417985 -0.123676 0.417218 H -2.314869 0.749156 -0.210057 H -3.137946 -0.849273 -0.011014 H -2.698214 0.132186 1.485906 NMA-30water-NPT-pos-1_00210 FINAL SINGLE POINT ENERGY -248.224594995004 Magnitude (Debye) : 4.17596 C 1.271887 -1.492899 0.354133 H 1.164638 -2.141443 1.245235 H 2.145634 -0.884076 0.289958 H 1.449261 -2.205023 -0.510067 C 0.071667 -0.534533 -0.020300 O 0.257436 0.316431 -0.916375 N -1.165796 -0.858486 0.508035 H -1.239180 -1.680276 1.128388 C -2.418558 -0.121358 0.413315 H -2.307954 0.735384 -0.210951 H -3.142174 -0.840478 0.000044 H -2.682760 0.157286 1.477207 NMA-30water-NPT-pos-1_00211 FINAL SINGLE POINT ENERGY -248.225926068037 Magnitude (Debye) : 4.14972 C 1.269485 -1.486489 0.352204 H 1.205373 -2.181858 1.225878 H 2.152315 -0.905764 0.329972 H 1.467849 -2.134584 -0.504012 C 0.063949 -0.538490 -0.022790 O 0.263896 0.314163 -0.914815 N -1.171740 -0.865468 0.506862 H -1.207485 -1.682970 1.116855 C -2.418951 -0.119729 0.410355 H -2.300432 0.727275 -0.215376 H -3.147144 -0.827150 0.012407 H -2.667635 0.181758 1.457438 NMA-30water-NPT-pos-1_00212 FINAL SINGLE POINT ENERGY -248.225247494070 Magnitude (Debye) : 4.12759 C 1.265845 -1.480457 0.350018 H 1.244040 -2.212277 1.201389 H 2.167483 -0.919244 0.376313 H 1.482339 -2.065368 -0.499463 C 0.055859 -0.543083 -0.025535 O 0.270105 0.311539 -0.912310 N -1.176026 -0.872434 0.505478 H -1.175159 -1.681412 1.104382 C -2.419044 -0.118816 0.408364 H -2.291940 0.726392 -0.225261 H -3.154864 -0.811287 0.024968 H -2.653934 0.205766 1.430087 NMA-30water-NPT-pos-1_00213 FINAL SINGLE POINT ENERGY -248.223488321915 Magnitude (Debye) : 4.11841 C 1.261222 -1.474423 0.348469 H 1.278022 -2.232391 1.171547 H 2.188676 -0.923423 0.428693 H 1.494872 -2.005613 -0.507274 C 0.047588 -0.548183 -0.028453 O 0.275989 0.308563 -0.908916 N -1.178603 -0.879106 0.503622 H -1.144345 -1.679811 1.094721 C -2.418668 -0.118444 0.407019 H -2.282493 0.731247 -0.240410 H -3.167217 -0.795013 0.036547 H -2.642956 0.230216 1.400777 NMA-30water-NPT-pos-1_00214 FINAL SINGLE POINT ENERGY -248.222497292879 Magnitude (Debye) : 4.12665 C 1.256185 -1.467973 0.348113 H 1.304828 -2.243602 1.137482 H 2.209623 -0.919903 0.485860 H 1.507713 -1.959614 -0.534565 C 0.039360 -0.553642 -0.031481 O 0.281470 0.305246 -0.904705 N -1.179532 -0.885257 0.501099 H -1.116733 -1.681777 1.091073 C -2.417655 -0.118346 0.405736 H -2.272480 0.738020 -0.258861 H -3.185137 -0.779807 0.046325 H -2.635875 0.256539 1.375952 NMA-30water-NPT-pos-1_00215 FINAL SINGLE POINT ENERGY -248.221848184437 Magnitude (Debye) : 4.14936 C 1.251484 -1.460968 0.348729 H 1.322385 -2.248951 1.101373 H 2.223140 -0.911278 0.545342 H 1.521376 -1.925214 -0.578927 C 0.031422 -0.559313 -0.034563 O 0.286466 0.301618 -0.899755 N -1.178953 -0.890836 0.497875 H -1.093663 -1.688247 1.094552 C -2.415898 -0.118287 0.403925 H -2.262442 0.742294 -0.278011 H -3.207940 -0.765981 0.054186 H -2.633215 0.285917 1.360471 NMA-30water-NPT-pos-1_00216 FINAL SINGLE POINT ENERGY -248.219958403764 Magnitude (Debye) : 4.17848 C 1.247811 -1.453455 0.349463 H 1.329284 -2.252694 1.066023 H 2.223566 -0.899809 0.603961 H 1.534578 -1.896457 -0.630170 C 0.024034 -0.565084 -0.037634 O 0.290902 0.297731 -0.894146 N -1.177045 -0.895991 0.494106 H -1.076346 -1.696953 1.103747 C -2.413408 -0.118082 0.401272 H -2.252842 0.740550 -0.295630 H -3.233294 -0.752755 0.060721 H -2.634400 0.318197 1.355248 NMA-30water-NPT-pos-1_00217 FINAL SINGLE POINT ENERGY -248.217397932035 Magnitude (Debye) : 4.20475 C 1.245608 -1.445469 0.349375 H 1.324858 -2.259357 1.034105 H 2.207786 -0.886938 0.658625 H 1.545784 -1.867785 -0.676914 C 0.017456 -0.570893 -0.040606 O 0.294713 0.293682 -0.887982 N -1.174032 -0.900977 0.490064 H -1.065845 -1.703943 1.115763 C -2.410325 -0.117576 0.397832 H -2.243961 0.730953 -0.310439 H -3.257929 -0.738877 0.066923 H -2.637796 0.351441 1.357024 NMA-30water-NPT-pos-1_00218 FINAL SINGLE POINT ENERGY -248.216304873577 Magnitude (Debye) : 4.22185 C 1.245008 -1.437054 0.347827 H 1.309073 -2.272245 1.007107 H 2.175335 -0.873262 0.706982 H 1.554217 -1.835756 -0.710647 C 0.011932 -0.576733 -0.043372 O 0.297859 0.289606 -0.881395 N -1.170194 -0.906028 0.486035 H -1.062822 -1.705654 1.127728 C -2.406867 -0.116650 0.393925 H -2.235856 0.713579 -0.322347 H -3.278604 -0.723335 0.073769 H -2.641255 0.382620 1.360472 NMA-30water-NPT-pos-1_00219 FINAL SINGLE POINT ENERGY -248.217957822347 Magnitude (Debye) : 4.22745 C 1.245864 -1.428410 0.344581 H 1.282380 -2.291954 0.984510 H 2.128247 -0.858581 0.747888 H 1.560019 -1.798946 -0.726548 C 0.007670 -0.582644 -0.045818 O 0.300317 0.285671 -0.874551 N -1.165872 -0.911271 0.482246 H -1.067321 -1.700232 1.137835 C -2.403247 -0.115270 0.389965 H -2.228336 0.690329 -0.332518 H -3.292923 -0.705852 0.081916 H -2.642728 0.408768 1.360628 NMA-30water-NPT-pos-1_00220 FINAL SINGLE POINT ENERGY -248.221510727752 Magnitude (Debye) : 4.22367 C 1.247772 -1.419966 0.339742 H 1.245796 -2.315981 0.963957 H 2.070850 -0.841865 0.781770 H 1.564188 -1.757497 -0.723297 C 0.004834 -0.588684 -0.047845 O 0.302078 0.282063 -0.867626 N -1.161451 -0.916707 0.478830 H -1.078724 -1.687982 1.145815 C -2.399610 -0.113501 0.386350 H -2.220989 0.664521 -0.343199 H -3.299841 -0.687078 0.091556 H -2.640657 0.427837 1.354272 NMA-30water-NPT-pos-1_00221 FINAL SINGLE POINT ENERGY -248.224836925385 Magnitude (Debye) : 4.21646 C 1.250101 -1.412324 0.333655 H 1.201095 -2.339821 0.942375 H 2.009212 -0.821254 0.810809 H 1.568621 -1.712818 -0.703099 C 0.003526 -0.594913 -0.049388 O 0.303139 0.278960 -0.860805 N -1.157340 -0.922215 0.475808 H -1.095871 -1.671222 1.152989 C -2.396001 -0.111474 0.383379 H -2.213314 0.640043 -0.357151 H -3.299855 -0.668563 0.102392 H -2.634126 0.439096 1.340372 NMA-30water-NPT-pos-1_00222 FINAL SINGLE POINT ENERGY -248.226181053764 Magnitude (Debye) : 4.21306 C 1.252093 -1.406063 0.326889 H 1.150824 -2.358686 0.917208 H 1.949666 -0.794621 0.838478 H 1.576318 -1.667434 -0.672172 C 0.003784 -0.601375 -0.050425 O 0.303493 0.276524 -0.854262 N -1.153924 -0.927604 0.473119 H -1.117298 -1.653554 1.161841 C -2.392336 -0.109309 0.381156 H -2.204974 0.620048 -0.376563 H -3.294898 -0.652530 0.113705 H -2.622899 0.443303 1.320129 NMA-30water-NPT-pos-1_00223 FINAL SINGLE POINT ENERGY -248.225233842925 Magnitude (Debye) : 4.21791 C 1.253031 -1.401500 0.320317 H 1.098033 -2.368901 0.887118 H 1.896427 -0.761084 0.867974 H 1.591576 -1.624678 -0.640988 C 0.005578 -0.608078 -0.050989 O 0.303127 0.274882 -0.848143 N -1.151517 -0.932692 0.470676 H -1.141501 -1.638450 1.174888 C -2.388393 -0.107056 0.379481 H -2.196088 0.605736 -0.401821 H -3.287800 -0.641448 0.124534 H -2.607385 0.442724 1.296868 NMA-30water-NPT-pos-1_00224 FINAL SINGLE POINT ENERGY -248.223794045052 Magnitude (Debye) : 4.22779 C 1.252406 -1.398534 0.315069 H 1.045839 -2.368700 0.852155 H 1.850030 -0.722650 0.900265 H 1.619466 -1.587662 -0.621896 C 0.008812 -0.614983 -0.051158 O 0.302012 0.274119 -0.842544 N -1.150318 -0.937399 0.468460 H -1.167045 -1.627597 1.193092 C -2.383832 -0.104710 0.377814 H -2.187308 0.596100 -0.431041 H -3.281304 -0.637370 0.133975 H -2.588508 0.440904 1.275572 NMA-30water-NPT-pos-1_00225 FINAL SINGLE POINT ENERGY -248.223752262299 Magnitude (Debye) : 4.23239 C 1.250057 -1.396755 0.311961 H 0.997016 -2.358643 0.813638 H 1.808279 -0.684157 0.933633 H 1.663353 -1.557542 -0.621860 C 0.013323 -0.622005 -0.051050 O 0.300111 0.274279 -0.837513 N -1.150402 -0.941791 0.466581 H -1.192497 -1.620172 1.214930 C -2.378315 -0.102284 0.375422 H -2.179610 0.588799 -0.460793 H -3.276912 -0.641220 0.141563 H -2.567420 0.441849 1.261607 NMA-30water-NPT-pos-1_00226 FINAL SINGLE POINT ENERGY -248.223709529825 Magnitude (Debye) : 4.22121 C 1.246305 -1.395660 0.310867 H 0.953645 -2.341807 0.773968 H 1.768538 -0.651423 0.965040 H 1.721596 -1.532890 -0.636123 C 0.018887 -0.629013 -0.050808 O 0.297386 0.275374 -0.833060 N -1.151739 -0.946028 0.465235 H -1.216337 -1.613714 1.237016 C -2.371674 -0.099823 0.371662 H -2.173959 0.581419 -0.487427 H -3.274236 -0.652357 0.147511 H -2.545057 0.448488 1.258401 NMA-30water-NPT-pos-1_00227 FINAL SINGLE POINT ENERGY -248.221296543830 Magnitude (Debye) : 4.18930 C 1.241870 -1.394733 0.310934 H 0.916839 -2.323541 0.736308 H 1.729183 -0.629388 0.991787 H 1.787734 -1.511324 -0.652172 C 0.025207 -0.635836 -0.050595 O 0.293808 0.277390 -0.829171 N -1.154218 -0.950267 0.464602 H -1.237073 -1.605711 1.255724 C -2.363982 -0.097344 0.366273 H -2.171037 0.572343 -0.508181 H -3.271288 -0.668716 0.152649 H -2.521800 0.461194 1.265315 NMA-30water-NPT-pos-1_00228 FINAL SINGLE POINT ENERGY -248.217233150314 Magnitude (Debye) : 4.13823 C 1.237580 -1.393489 0.311256 H 0.886779 -2.310313 0.703933 H 1.689913 -0.621156 1.012441 H 1.853875 -1.491129 -0.658185 C 0.031914 -0.642262 -0.050591 O 0.289362 0.280289 -0.825813 N -1.157645 -0.954594 0.464761 H -1.253475 -1.594748 1.268601 C -2.355499 -0.094815 0.359447 H -2.171101 0.561119 -0.521804 H -3.265494 -0.687442 0.158095 H -2.497615 0.477726 1.277740 NMA-30water-NPT-pos-1_00229 FINAL SINGLE POINT ENERGY -248.214187086908 Magnitude (Debye) : 4.07474 C 1.234129 -1.391659 0.311238 H 0.863325 -2.307388 0.679196 H 1.651570 -0.627718 1.027192 H 1.913282 -1.471548 -0.646861 C 0.038583 -0.648045 -0.050983 O 0.284046 0.284006 -0.822938 N -1.161756 -0.959001 0.465639 H -1.264783 -1.580949 1.275115 C -2.346548 -0.092204 0.351688 H -2.173949 0.548498 -0.528806 H -3.254784 -0.705669 0.164878 H -2.472503 0.494643 1.289410 NMA-30water-NPT-pos-1_00230 FINAL SINGLE POINT ENERGY -248.213784450097 Magnitude (Debye) : 4.00830 C 1.231931 -1.389399 0.310642 H 0.846977 -2.316395 0.662649 H 1.615885 -0.647895 1.038005 H 1.961278 -1.452503 -0.615410 C 0.044765 -0.652925 -0.051968 O 0.277871 0.288445 -0.820483 N -1.166231 -0.963391 0.467014 H -1.270806 -1.565935 1.276828 C -2.337431 -0.089549 0.343630 H -2.178969 0.536265 -0.531409 H -3.238314 -0.721112 0.173682 H -2.446799 0.508837 1.294842 NMA-30water-NPT-pos-1_00231 FINAL SINGLE POINT ENERGY -248.215606912902 Magnitude (Debye) : 3.94852 C 1.231069 -1.387332 0.309499 H 0.839209 -2.334741 0.653057 H 1.585172 -0.678427 1.048660 H 1.995480 -1.434315 -0.564747 C 0.050033 -0.656661 -0.053724 O 0.270856 0.293490 -0.818384 N -1.170718 -0.967609 0.468540 H -1.271881 -1.552397 1.277025 C -2.328379 -0.086962 0.335891 H -2.185284 0.526824 -0.533095 H -3.216758 -0.732422 0.184760 H -2.421186 0.518391 1.290622 NMA-30water-NPT-pos-1_00232 FINAL SINGLE POINT ENERGY -248.218394398619 Magnitude (Debye) : 3.90317 C 1.231319 -1.386324 0.308015 H 0.841766 -2.357359 0.648220 H 1.561780 -0.714547 1.064333 H 2.016171 -1.417511 -0.499076 C 0.054029 -0.659056 -0.056389 O 0.263025 0.299007 -0.816575 N -1.174849 -0.971494 0.469830 H -1.268665 -1.543167 1.279566 C -2.319513 -0.084581 0.328953 H -2.191967 0.522395 -0.537557 H -3.192252 -0.739306 0.197935 H -2.396542 0.522854 1.275789 NMA-30water-NPT-pos-1_00233 FINAL SINGLE POINT ENERGY -248.220882620686 Magnitude (Debye) : 3.87608 C 1.232191 -1.387138 0.306609 H 0.855653 -2.379041 0.645844 H 1.547167 -0.751520 1.090052 H 2.027066 -1.402638 -0.425887 C 0.056510 -0.659986 -0.060022 O 0.254407 0.304861 -0.814988 N -1.178257 -0.974951 0.470579 H -1.261798 -1.539886 1.287016 C -2.310808 -0.082492 0.323020 H -2.198269 0.523967 -0.547195 H -3.168024 -0.742428 0.212685 H -2.373752 0.523301 1.251832 NMA-30water-NPT-pos-1_00234 FINAL SINGLE POINT ENERGY -248.221925209813 Magnitude (Debye) : 3.86494 C 1.232963 -1.390133 0.306039 H 0.880595 -2.396020 0.644057 H 1.540912 -0.786761 1.128079 H 2.036070 -1.390010 -0.355598 C 0.057375 -0.659422 -0.064575 O 0.245038 0.310935 -0.813563 N -1.180599 -0.978012 0.470673 H -1.251693 -1.542023 1.299099 C -2.302123 -0.080695 0.317924 H -2.203741 0.530580 -0.562017 H -3.147749 -0.743055 0.228270 H -2.353563 0.522290 1.222541 NMA-30water-NPT-pos-1_00235 FINAL SINGLE POINT ENERGY -248.222269057596 Magnitude (Debye) : 3.86223 C 1.232853 -1.395186 0.307339 H 0.914999 -2.406727 0.641622 H 1.540536 -0.820707 1.176110 H 2.053816 -1.379387 -0.299114 C 0.056656 -0.657458 -0.069885 O 0.234969 0.317151 -0.812262 N -1.181583 -0.980825 0.470190 H -1.238621 -1.547127 1.312817 C -2.293312 -0.079158 0.313166 H -2.208196 0.539552 -0.579800 H -3.134607 -0.742420 0.243912 H -2.336499 0.523570 1.193477 NMA-30water-NPT-pos-1_00236 FINAL SINGLE POINT ENERGY -248.223975666644 Magnitude (Debye) : 3.85949 C 1.231506 -1.401826 0.311310 H 0.956197 -2.412074 0.637973 H 1.542459 -0.855507 1.228156 H 2.087244 -1.369886 -0.262374 C 0.054495 -0.654311 -0.075692 O 0.224270 0.323482 -0.811083 N -1.180995 -0.983580 0.469300 H -1.222932 -1.552096 1.324129 C -2.284347 -0.077889 0.308132 H -2.211559 0.547489 -0.597348 H -3.130280 -0.740987 0.258970 H -2.322796 0.531114 1.170461 NMA-30water-NPT-pos-1_00237 FINAL SINGLE POINT ENERGY -248.226200811576 Magnitude (Debye) : 3.85255 C 1.229446 -1.409386 0.318050 H 1.000872 -2.415336 0.633158 H 1.543269 -0.893121 1.277127 H 2.132991 -1.360503 -0.242944 C 0.051113 -0.650295 -0.081684 O 0.213031 0.329943 -0.810059 N -1.178710 -0.986410 0.468146 H -1.205179 -1.554445 1.329768 C -2.275371 -0.076916 0.302401 H -2.213739 0.551374 -0.611834 H -3.134365 -0.738046 0.273015 H -2.312349 0.547361 1.157071 NMA-30water-NPT-pos-1_00238 FINAL SINGLE POINT ENERGY -248.226918167074 Magnitude (Debye) : 3.84143 C 1.227775 -1.417116 0.327130 H 1.045627 -2.421322 0.627576 H 1.540465 -0.934331 1.317045 H 2.180098 -1.350680 -0.233623 C 0.046784 -0.645782 -0.087540 O 0.201353 0.336571 -0.809244 N -1.174717 -0.989347 0.466780 H -1.186082 -1.553027 1.328313 C -2.266674 -0.076207 0.295977 H -2.214600 0.549266 -0.621642 H -3.144621 -0.731975 0.285808 H -2.304715 0.571673 1.152703 NMA-30water-NPT-pos-1_00239 FINAL SINGLE POINT ENERGY -248.226382780048 Magnitude (Debye) : 3.82875 C 1.227496 -1.424364 0.337993 H 1.087632 -2.434509 0.621446 H 1.532687 -0.978612 1.344305 H 2.217557 -1.340302 -0.227619 C 0.041822 -0.641153 -0.092971 O 0.189345 0.343401 -0.808700 N -1.169119 -0.992313 0.465140 H -1.166417 -1.548260 1.320573 C -2.258616 -0.075640 0.289273 H -2.213965 0.540593 -0.626716 H -3.157860 -0.720992 0.297216 H -2.299185 0.600504 1.153133 NMA-30water-NPT-pos-1_00240 FINAL SINGLE POINT ENERGY -248.225979478465 Magnitude (Debye) : 3.81897 C 1.229174 -1.430802 0.350132 H 1.125002 -2.456642 0.614216 H 1.519722 -1.024290 1.358337 H 2.238133 -1.329443 -0.220458 C 0.036568 -0.636756 -0.097750 O 0.177110 0.350443 -0.808486 N -1.162140 -0.995134 0.463067 H -1.146893 -1.541999 1.309413 C -2.251542 -0.075082 0.282915 H -2.211648 0.526150 -0.628600 H -3.170941 -0.703905 0.307147 H -2.294905 0.629120 1.152964 NMA-30water-NPT-pos-1_00241 FINAL SINGLE POINT ENERGY -248.226239260454 Magnitude (Debye) : 3.81723 C 1.232912 -1.436522 0.363043 H 1.156659 -2.485505 0.604501 H 1.502430 -1.068739 1.361939 H 2.238697 -1.318176 -0.209837 C 0.031383 -0.632855 -0.101732 O 0.164742 0.357665 -0.808634 N -1.154089 -0.997591 0.460353 H -1.128069 -1.536976 1.298938 C -2.245701 -0.074460 0.277540 H -2.207467 0.507849 -0.630174 H -3.181504 -0.680561 0.315548 H -2.290970 0.653332 1.147762 NMA-30water-NPT-pos-1_00242 FINAL SINGLE POINT ENERGY -248.226887602095 Magnitude (Debye) : 3.82778 C 1.238413 -1.441914 0.376127 H 1.181946 -2.515983 0.590708 H 1.482555 -1.108651 1.361250 H 2.219768 -1.306417 -0.195247 C 0.026638 -0.629608 -0.104857 O 0.152323 0.364985 -0.809138 N -1.145328 -0.999485 0.456850 H -1.110328 -1.535683 1.292834 C -2.241172 -0.073771 0.273651 H -2.201250 0.488119 -0.634922 H -3.188374 -0.651965 0.322412 H -2.286474 0.670419 1.134983 NMA-30water-NPT-pos-1_00243 FINAL SINGLE POINT ENERGY -248.227414430810 Magnitude (Debye) : 3.85240 C 1.245026 -1.447441 0.388694 H 1.200406 -2.542331 0.571795 H 1.462246 -1.140658 1.364714 H 2.185450 -1.293754 -0.177934 C 0.022705 -0.627066 -0.107127 O 0.139933 0.372282 -0.809948 N -1.136230 -1.000733 0.452596 H -1.093961 -1.539095 1.292423 C -2.237845 -0.073026 0.271493 H -2.192890 0.469014 -0.645658 H -3.191718 -0.620173 0.327801 H -2.280538 0.679495 1.114171 NMA-30water-NPT-pos-1_00244 FINAL SINGLE POINT ENERGY -248.227218143326 Magnitude (Debye) : 3.88907 C 1.251828 -1.453445 0.400222 H 1.211786 -2.560030 0.547653 H 1.443178 -1.162474 1.379868 H 2.143720 -1.279201 -0.161162 C 0.019930 -0.625198 -0.108588 O 0.127650 0.379416 -0.810992 N -1.127171 -1.001413 0.447871 H -1.079287 -1.546176 1.295894 C -2.235461 -0.072220 0.270946 H -2.182464 0.451365 -0.663163 H -3.193000 -0.588005 0.331848 H -2.272380 0.681662 1.086929 NMA-30water-NPT-pos-1_00245 FINAL SINGLE POINT ENERGY -248.225844110212 Magnitude (Debye) : 3.93128 C 1.257750 -1.460010 0.410744 H 1.216088 -2.566750 0.519064 H 1.425693 -1.174074 1.408687 H 2.105933 -1.260981 -0.150126 C 0.018614 -0.623927 -0.109308 O 0.115566 0.386248 -0.812193 N -1.118517 -1.001728 0.443109 H -1.066687 -1.554621 1.299440 C -2.233680 -0.071353 0.271502 H -2.170355 0.434591 -0.685641 H -3.194536 -0.558554 0.334746 H -2.261363 0.680050 1.056795 NMA-30water-NPT-pos-1_00246 FINAL SINGLE POINT ENERGY -248.224215722257 Magnitude (Debye) : 3.96954 C 1.261863 -1.466905 0.420853 H 1.213572 -2.562726 0.487421 H 1.408978 -1.177739 1.445928 H 2.083248 -1.236899 -0.150029 C 0.018987 -0.623144 -0.109361 O 0.103787 0.392648 -0.813476 N -1.110616 -1.001904 0.438752 H -1.056522 -1.562124 1.299255 C -2.232161 -0.070507 0.272373 H -2.157279 0.417290 -0.709480 H -3.198587 -0.534518 0.336726 H -2.247035 0.679449 1.028727 NMA-30water-NPT-pos-1_00247 FINAL SINGLE POINT ENERGY -248.223531714425 Magnitude (Debye) : 3.99610 C 1.263843 -1.473536 0.431114 H 1.204738 -2.550842 0.454340 H 1.392074 -1.176829 1.482573 H 2.080058 -1.206040 -0.161810 C 0.021189 -0.622723 -0.108833 O 0.092429 0.398495 -0.814771 N -1.103774 -1.002118 0.435125 H -1.049055 -1.567334 1.293041 C -2.230661 -0.069874 0.272734 H -2.144201 0.398121 -0.730709 H -3.206233 -0.517530 0.338069 H -2.229137 0.684967 1.007679 NMA-30water-NPT-pos-1_00248 FINAL SINGLE POINT ENERGY -248.222895808255 Magnitude (Debye) : 4.00879 C 1.264128 -1.478954 0.441546 H 1.190261 -2.536213 0.421242 H 1.374584 -1.174492 1.510414 H 2.091379 -1.170414 -0.179996 C 0.025260 -0.622513 -0.107816 O 0.081609 0.403670 -0.816008 N -1.098246 -1.002457 0.432381 H -1.044410 -1.570279 1.280682 C -2.229107 -0.069634 0.272022 H -2.132174 0.376412 -0.746254 H -3.216675 -0.507827 0.339135 H -2.207656 0.699598 0.996302 NMA-30water-NPT-pos-1_00249 FINAL SINGLE POINT ENERGY -248.221390857929 Magnitude (Debye) : 4.00989 C 1.263493 -1.482095 0.451736 H 1.170920 -2.524673 0.389069 H 1.356753 -1.173043 1.524568 H 2.107955 -1.134225 -0.196076 C 0.031130 -0.622347 -0.106410 O 0.071441 0.408055 -0.817119 N -1.094208 -1.002908 0.430491 H -1.042582 -1.572399 1.264266 C -2.227575 -0.069799 0.270130 H -2.122171 0.352396 -0.754669 H -3.227472 -0.504441 0.340400 H -2.182992 0.722238 0.993341 NMA-30water-NPT-pos-1_00250 FINAL SINGLE POINT ENERGY -248.219650034724 Magnitude (Debye) : 4.00301 C 1.262580 -1.482181 0.461120 H 1.147610 -2.519989 0.358343 H 1.339241 -1.173764 1.524104 H 2.121861 -1.101856 -0.202807 C 0.038615 -0.622040 -0.104711 O 0.062024 0.411523 -0.818036 N -1.091747 -1.003377 0.429276 H -1.043465 -1.576167 1.247461 C -2.226188 -0.070206 0.267366 H -2.114938 0.327171 -0.756413 H -3.235529 -0.505744 0.342428 H -2.156102 0.748186 0.994427 NMA-30water-NPT-pos-1_00251 FINAL SINGLE POINT ENERGY -248.218565391466 Magnitude (Debye) : 3.99111 C 1.261723 -1.478990 0.469070 H 1.121512 -2.521513 0.329639 H 1.322874 -1.176823 1.511967 H 2.128339 -1.076643 -0.195846 C 0.047420 -0.621400 -0.102798 O 0.053445 0.413957 -0.818686 N -1.090827 -1.003727 0.428495 H -1.046903 -1.584180 1.234123 C -2.225001 -0.070651 0.264254 H -2.110896 0.302488 -0.753780 H -3.238151 -0.510042 0.345814 H -2.128393 0.771589 0.994438 NMA-30water-NPT-pos-1_00252 FINAL SINGLE POINT ENERGY -248.218437523982 Magnitude (Debye) : 3.97573 C 1.260953 -1.472834 0.474878 H 1.094195 -2.524631 0.303974 H 1.308434 -1.181307 1.494685 H 2.125677 -1.060505 -0.173744 C 0.057154 -0.620254 -0.100707 O 0.045778 0.415258 -0.818995 N -1.091291 -1.003873 0.427972 H -1.052768 -1.597823 1.226408 C -2.223953 -0.071003 0.261342 H -2.110136 0.280411 -0.750432 H -3.233804 -0.515976 0.351132 H -2.101429 0.787649 0.989379 NMA-30water-NPT-pos-1_00253 FINAL SINGLE POINT ENERGY -248.219406390375 Magnitude (Debye) : 3.95734 C 1.260074 -1.464330 0.477846 H 1.067424 -2.523572 0.282655 H 1.296438 -1.185602 1.481162 H 2.114988 -1.053834 -0.137702 C 0.067354 -0.618482 -0.098429 O 0.039097 0.415373 -0.818910 N -1.092884 -1.003859 0.427693 H -1.061000 -1.616318 1.223576 C -2.222888 -0.071233 0.259064 H -2.112569 0.262811 -0.750338 H -3.222495 -0.522743 0.358901 H -2.076648 0.793693 0.977150 NMA-30water-NPT-pos-1_00254 FINAL SINGLE POINT ENERGY -248.221299937960 Magnitude (Debye) : 3.93635 C 1.258703 -1.454143 0.477596 H 1.042797 -2.514049 0.266814 H 1.286901 -1.188357 1.479443 H 2.100453 -1.055295 -0.091546 C 0.077515 -0.616030 -0.095906 O 0.033472 0.414305 -0.818412 N -1.095290 -1.003860 0.427776 H -1.071553 -1.637007 1.222552 C -2.221592 -0.071382 0.257605 H -2.118138 0.250783 -0.756226 H -3.205806 -0.530164 0.369580 H -2.055159 0.789513 0.957676 NMA-30water-NPT-pos-1_00255 FINAL SINGLE POINT ENERGY -248.222856467247 Magnitude (Debye) : 3.91332 C 1.256274 -1.442816 0.474460 H 1.021438 -2.494523 0.257042 H 1.279231 -1.189640 1.492269 H 2.089720 -1.061620 -0.041625 C 0.087123 -0.612910 -0.093047 O 0.028976 0.412116 -0.817518 N -1.098165 -1.004094 0.428361 H -1.084294 -1.656615 1.219695 C -2.219832 -0.071546 0.256801 H -2.126971 0.244264 -0.768302 H -3.186553 -0.538591 0.383540 H -2.037560 0.777438 0.932851 NMA-30water-NPT-pos-1_00256 FINAL SINGLE POINT ENERGY -248.223159150865 Magnitude (Debye) : 3.88854 C 1.252110 -1.430686 0.469528 H 1.003817 -2.466500 0.253211 H 1.272423 -1.191082 1.515447 H 2.092966 -1.068145 0.004460 C 0.095688 -0.609174 -0.089748 O 0.025671 0.408913 -0.816276 N -1.101173 -1.004739 0.429503 H -1.098967 -1.672557 1.212389 C -2.217432 -0.071904 0.256157 H -2.139346 0.242105 -0.784194 H -3.168054 -0.548633 0.401033 H -2.023792 0.762222 0.906355 NMA-30water-NPT-pos-1_00257 FINAL SINGLE POINT ENERGY -248.223554093413 Magnitude (Debye) : 3.86299 C 1.245810 -1.417800 0.464112 H 0.989707 -2.434345 0.254413 H 1.265422 -1.194739 1.540921 H 2.117998 -1.071197 0.041331 C 0.102776 -0.604890 -0.085923 O 0.023599 0.404841 -0.814760 N -1.104012 -1.005874 0.431137 H -1.115222 -1.683724 1.199846 C -2.214364 -0.072743 0.254994 H -2.155505 0.242530 -0.800141 H -3.153064 -0.560687 0.422109 H -2.013148 0.750311 0.883027 NMA-30water-NPT-pos-1_00258 FINAL SINGLE POINT ENERGY -248.224457659592 Magnitude (Debye) : 3.83987 C 1.237810 -1.403835 0.459126 H 0.978313 -2.404481 0.259067 H 1.257417 -1.201957 1.560977 H 2.163230 -1.070912 0.069073 C 0.108033 -0.600123 -0.081528 O 0.022775 0.400070 -0.813065 N -1.106443 -1.007466 0.433079 H -1.132682 -1.690776 1.183235 C -2.210796 -0.074386 0.252715 H -2.175457 0.243683 -0.812514 H -3.142792 -0.574432 0.446510 H -2.004682 0.747773 0.867280 NMA-30water-NPT-pos-1_00259 FINAL SINGLE POINT ENERGY -248.224684156833 Magnitude (Debye) : 3.82354 C 1.229334 -1.388326 0.454984 H 0.968717 -2.383337 0.265353 H 1.247934 -1.212982 1.570533 H 2.217638 -1.070506 0.091622 C 0.111191 -0.594920 -0.076562 O 0.023179 0.394784 -0.811299 N -1.108300 -1.009361 0.435056 H -1.151002 -1.695964 1.165311 C -2.207025 -0.077002 0.249079 H -2.198891 0.244029 -0.818869 H -3.136549 -0.588608 0.473598 H -1.997958 0.757220 0.860877 NMA-30water-NPT-pos-1_00260 FINAL SINGLE POINT ENERGY -248.223870869856 Magnitude (Debye) : 3.81726 C 1.221720 -1.371128 0.451826 H 0.960561 -2.374241 0.271875 H 1.236796 -1.227088 1.567751 H 2.267921 -1.073100 0.112765 C 0.112074 -0.589323 -0.071057 O 0.024757 0.389184 -0.809575 N -1.109476 -1.011318 0.436767 H -1.169885 -1.702354 1.149453 C -2.203347 -0.080456 0.244317 H -2.225179 0.242570 -0.818426 H -3.132252 -0.601284 0.502370 H -1.993477 0.776126 0.861876 NMA-30water-NPT-pos-1_00261 FINAL SINGLE POINT ENERGY -248.222417104214 Magnitude (Debye) : 3.82229 C 1.215928 -1.352662 0.449623 H 0.954471 -2.375441 0.278018 H 1.224070 -1.242892 1.554045 H 2.303829 -1.080100 0.134410 C 0.110606 -0.583394 -0.065054 O 0.027428 0.383484 -0.808011 N -1.109922 -1.013104 0.437983 H -1.189014 -1.712426 1.138178 C -2.199986 -0.084402 0.239015 H -2.253486 0.238913 -0.812162 H -3.127411 -0.610444 0.531607 H -1.992242 0.798424 0.865935 NMA-30water-NPT-pos-1_00262 FINAL SINGLE POINT ENERGY -248.220777870169 Magnitude (Debye) : 3.83769 C 1.212463 -1.333776 0.448187 H 0.951709 -2.381285 0.283681 H 1.210008 -1.258710 1.533907 H 2.319490 -1.091265 0.156794 C 0.106813 -0.577254 -0.058583 O 0.031090 0.377922 -0.806738 N -1.109655 -1.014608 0.438644 H -1.207872 -1.726615 1.131798 C -2.197112 -0.088475 0.233900 H -2.282953 0.233218 -0.802608 H -3.120058 -0.614570 0.560094 H -1.994999 0.817590 0.868537 NMA-30water-NPT-pos-1_00263 FINAL SINGLE POINT ENERGY -248.219516222931 Magnitude (Debye) : 3.86113 C 1.211455 -1.315442 0.447220 H 0.953431 -2.385272 0.288783 H 1.194940 -1.272937 1.514231 H 2.313247 -1.105164 0.179014 C 0.100834 -0.571088 -0.051653 O 0.035632 0.372747 -0.805906 N -1.108764 -1.015890 0.438866 H -1.225595 -1.742984 1.128305 C -2.194856 -0.092408 0.229653 H -2.312844 0.226008 -0.793264 H -3.109331 -0.613016 0.586851 H -2.001821 0.828762 0.866381 NMA-30water-NPT-pos-1_00264 FINAL SINGLE POINT ENERGY -248.219131828050 Magnitude (Debye) : 3.89075 C 1.212690 -1.298505 0.446442 H 0.960183 -2.382452 0.293023 H 1.179154 -1.284361 1.502478 H 2.287700 -1.119489 0.199342 C 0.092911 -0.565133 -0.044251 O 0.040941 0.368203 -0.805663 N -1.107402 -1.017107 0.438860 H -1.241032 -1.758343 1.124606 C -2.193309 -0.096050 0.226772 H -2.342585 0.217815 -0.787515 H -3.095689 -0.606143 0.611320 H -2.012071 0.829552 0.857824 NMA-30water-NPT-pos-1_00265 FINAL SINGLE POINT ENERGY -248.218826610228 Magnitude (Debye) : 3.92607 C 1.215556 -1.283582 0.445829 H 0.971766 -2.370454 0.295894 H 1.162905 -1.292290 1.503547 H 2.250378 -1.131205 0.215317 C 0.083388 -0.559630 -0.036375 O 0.046903 0.364496 -0.806140 N -1.105763 -1.018410 0.438819 H -1.253015 -1.769846 1.118053 C -2.192538 -0.099345 0.225448 H -2.371631 0.208755 -0.787356 H -3.080855 -0.595283 0.633461 H -2.024501 0.820256 0.842901 NMA-30water-NPT-pos-1_00266 FINAL SINGLE POINT ENERGY -248.216890352966 Magnitude (Debye) : 3.96746 C 1.218978 -1.271056 0.445812 H 0.987293 -2.349724 0.296779 H 1.146669 -1.296367 1.517217 H 2.214331 -1.136722 0.223817 C 0.072696 -0.554765 -0.028061 O 0.053410 0.361761 -0.807420 N -1.104072 -1.019874 0.438857 H -1.260679 -1.776132 1.107423 C -2.192611 -0.102340 0.225509 H -2.399279 0.198305 -0.792589 H -3.067489 -0.582501 0.653731 H -2.037381 0.803936 0.823291 NMA-30water-NPT-pos-1_00267 FINAL SINGLE POINT ENERGY -248.214203210933 Magnitude (Debye) : 4.01486 C 1.221611 -1.261065 0.447187 H 1.005343 -2.323468 0.294998 H 1.131430 -1.296330 1.538612 H 2.195526 -1.132454 0.221659 C 0.061335 -0.550621 -0.019428 O 0.060358 0.360046 -0.809519 N -1.102581 -1.021467 0.438988 H -1.263684 -1.777807 1.093256 C -2.193647 -0.105229 0.226466 H -2.424610 0.185447 -0.801086 H -3.058524 -0.570158 0.672873 H -2.048649 0.786246 0.802148 NMA-30water-NPT-pos-1_00268 FINAL SINGLE POINT ENERGY -248.213763696791 Magnitude (Debye) : 4.06708 C 1.222617 -1.253431 0.450724 H 1.024227 -2.297191 0.289812 H 1.118657 -1.291991 1.561072 H 2.203395 -1.116049 0.207477 C 0.049858 -0.547142 -0.010701 O 0.067642 0.359304 -0.812374 N -1.101551 -1.023047 0.439141 H -1.262286 -1.777351 1.077690 C -2.195813 -0.108358 0.227691 H -2.446617 0.169091 -0.809845 H -3.056178 -0.560263 0.691526 H -2.056198 0.774360 0.783408 NMA-30water-NPT-pos-1_00269 FINAL SINGLE POINT ENERGY -248.215147212376 Magnitude (Debye) : 4.12249 C 1.222364 -1.247637 0.456781 H 1.042441 -2.277334 0.280505 H 1.109971 -1.283358 1.578819 H 2.232150 -1.087545 0.183629 C 0.038853 -0.544134 -0.002203 O 0.075157 0.359400 -0.815840 N -1.101241 -1.024398 0.439192 H -1.257188 -1.778386 1.063805 C -2.199295 -0.112094 0.228679 H -2.464430 0.148499 -0.816147 H -3.061025 -0.553867 0.709803 H -2.058380 0.774283 0.770155 NMA-30water-NPT-pos-1_00270 FINAL SINGLE POINT ENERGY -248.216404275524 Magnitude (Debye) : 4.17991 C 1.221966 -1.243028 0.465246 H 1.059189 -2.268729 0.266693 H 1.106753 -1.270764 1.588297 H 2.266180 -1.049154 0.155266 C 0.028911 -0.541313 0.005684 O 0.082794 0.360143 -0.819705 N -1.101892 -1.025310 0.439044 H -1.249190 -1.784176 1.054360 C -2.204240 -0.116580 0.229289 H -2.477522 0.123536 -0.818333 H -3.071704 -0.550815 0.727130 H -2.054591 0.787450 0.762700 NMA-30water-NPT-pos-1_00271 FINAL SINGLE POINT ENERGY -248.217209554686 Magnitude (Debye) : 4.23523 C 1.222390 -1.239134 0.475679 H 1.074654 -2.271929 0.248828 H 1.109911 -1.254911 1.588625 H 2.290889 -1.004072 0.127741 C 0.020581 -0.538389 0.012578 O 0.090447 0.361317 -0.823730 N -1.103733 -1.025718 0.438716 H -1.238787 -1.795843 1.050377 C -2.210715 -0.121630 0.229780 H -2.485866 0.094716 -0.816192 H -3.085509 -0.550019 0.742468 H -2.045505 0.809683 0.758259 NMA-30water-NPT-pos-1_00272 FINAL SINGLE POINT ENERGY -248.217795723893 Magnitude (Debye) : 4.27968 C 1.224138 -1.235813 0.487394 H 1.089746 -2.282729 0.228527 H 1.119776 -1.236804 1.581702 H 2.297084 -0.955555 0.105169 C 0.014313 -0.535137 0.018160 O 0.098024 0.362715 -0.827685 N -1.106941 -1.025751 0.438372 H -1.226076 -1.811557 1.050598 C -2.218686 -0.126868 0.230647 H -2.489990 0.063088 -0.811010 H -3.099423 -0.550026 0.754771 H -2.032747 0.833706 0.752667 NMA-30water-NPT-pos-1_00273 FINAL SINGLE POINT ENERGY -248.218887587508 Magnitude (Debye) : 4.30274 C 1.227329 -1.233126 0.499516 H 1.105522 -2.294449 0.208295 H 1.136112 -1.217577 1.572070 H 2.280773 -0.906456 0.090165 C 0.010391 -0.531440 0.022224 O 0.105452 0.364156 -0.831366 N -1.111589 -1.025666 0.438246 H -1.211046 -1.827506 1.052351 C -2.228014 -0.131937 0.232392 H -2.490906 0.029992 -0.805265 H -3.111055 -0.549549 0.763402 H -2.018330 0.852519 0.742321 NMA-30water-NPT-pos-1_00274 FINAL SINGLE POINT ENERGY -248.221591287338 Magnitude (Debye) : 4.29704 C 1.231810 -1.231153 0.511097 H 1.122767 -2.300857 0.190851 H 1.158213 -1.198296 1.566050 H 2.242247 -0.858955 0.083862 C 0.008898 -0.527308 0.024699 O 0.112680 0.365490 -0.834614 N -1.117586 -1.025706 0.438530 H -1.193963 -1.839751 1.053006 C -2.238481 -0.136602 0.235371 H -2.489891 -0.003236 -0.801850 H -3.119216 -0.547799 0.768396 H -2.004218 0.861378 0.725111 NMA-30water-NPT-pos-1_00275 FINAL SINGLE POINT ENERGY -248.226104675351 Magnitude (Debye) : 4.26141 C 1.237203 -1.229900 0.521372 H 1.141891 -2.297962 0.178468 H 1.185125 -1.179828 1.569499 H 2.185755 -0.814200 0.085784 C 0.009695 -0.522869 0.025655 O 0.119678 0.366607 -0.837316 N -1.124685 -1.026009 0.439308 H -1.175528 -1.845702 1.051037 C -2.249828 -0.140771 0.239673 H -2.488183 -0.035534 -0.802917 H -3.124164 -0.544621 0.770554 H -1.992053 0.858464 0.700570 NMA-30water-NPT-pos-1_00276 FINAL SINGLE POINT ENERGY -248.230297163943 Magnitude (Debye) : 4.20121 C 1.242882 -1.229310 0.530082 H 1.162999 -2.284693 0.172520 H 1.215843 -1.162921 1.584674 H 2.119636 -0.771678 0.093522 C 0.012452 -0.518350 0.025285 O 0.126436 0.367439 -0.839409 N -1.132518 -1.026563 0.440534 H -1.156797 -1.844816 1.046455 C -2.261801 -0.144497 0.245054 H -2.486739 -0.066246 -0.808818 H -3.127526 -0.540466 0.771380 H -1.982939 0.845010 0.669739 NMA-30water-NPT-pos-1_00277 FINAL SINGLE POINT ENERGY -248.231080923879 Magnitude (Debye) : 4.12505 C 1.248003 -1.229275 0.537644 H 1.185995 -2.263035 0.173186 H 1.249266 -1.148393 1.608633 H 2.055827 -0.728573 0.102615 C 0.016700 -0.514033 0.023873 O 0.132959 0.367957 -0.840876 N -1.140663 -1.027211 0.442041 H -1.138950 -1.838650 1.040778 C -2.274180 -0.148006 0.250955 H -2.486204 -0.095058 -0.817854 H -3.131849 -0.536208 0.772818 H -1.977209 0.825228 0.634942 NMA-30water-NPT-pos-1_00278 FINAL SINGLE POINT ENERGY -248.228527645775 Magnitude (Debye) : 4.04226 C 1.251752 -1.229569 0.544928 H 1.210703 -2.237866 0.179286 H 1.284004 -1.137133 1.634908 H 2.006659 -0.680478 0.107821 C 0.021898 -0.510211 0.021752 O 0.139251 0.368162 -0.841724 N -1.148690 -1.027682 0.443584 H -1.123034 -1.830303 1.036596 C -2.286787 -0.151704 0.256636 H -2.487076 -0.121832 -0.827030 H -3.139729 -0.532773 0.776763 H -1.974275 0.805807 0.599356 NMA-30water-NPT-pos-1_00279 FINAL SINGLE POINT ENERGY -248.225560087692 Magnitude (Debye) : 3.96284 C 1.253815 -1.229607 0.552715 H 1.237052 -2.216166 0.188392 H 1.318390 -1.129867 1.656709 H 1.978675 -0.625176 0.106480 C 0.027506 -0.507155 0.019265 O 0.145313 0.368078 -0.841978 N -1.156210 -1.027684 0.444898 H -1.109794 -1.823176 1.036670 C -2.299514 -0.156092 0.261402 H -2.489897 -0.146484 -0.833264 H -3.152699 -0.530668 0.784447 H -1.972935 0.794217 0.566160 NMA-30water-NPT-pos-1_00280 FINAL SINGLE POINT ENERGY -248.223788285188 Magnitude (Debye) : 3.89693 C 1.254586 -1.228348 0.561276 H 1.265270 -2.204787 0.197600 H 1.350707 -1.126925 1.669250 H 1.969626 -0.566422 0.100811 C 0.033032 -0.505098 0.016728 O 0.151142 0.367746 -0.841680 N -1.162899 -1.027029 0.445805 H -1.099715 -1.819277 1.042717 C -2.312316 -0.161548 0.264816 H -2.495361 -0.168953 -0.834388 H -3.170440 -0.529645 0.796008 H -1.972372 0.795480 0.537386 NMA-30water-NPT-pos-1_00281 FINAL SINGLE POINT ENERGY -248.222858577923 Magnitude (Debye) : 3.85123 C 1.254784 -1.224765 0.570361 H 1.295816 -2.206797 0.204999 H 1.379442 -1.128157 1.670706 H 1.972661 -0.512202 0.095836 C 0.038067 -0.504231 0.014425 O 0.156728 0.367217 -0.840888 N -1.168499 -1.025716 0.446274 H -1.093188 -1.818060 1.054538 C -2.325133 -0.168076 0.266801 H -2.504279 -0.189214 -0.829682 H -3.190815 -0.528761 0.810515 H -1.973254 0.809254 0.513280 NMA-30water-NPT-pos-1_00282 FINAL SINGLE POINT ENERGY -248.221772782434 Magnitude (Debye) : 3.82697 C 1.255053 -1.218426 0.579373 H 1.328873 -2.219145 0.210750 H 1.403458 -1.132960 1.662420 H 1.981385 -0.470214 0.096089 C 0.042284 -0.504693 0.012589 O 0.162064 0.366542 -0.839665 N -1.172811 -1.023903 0.446412 H -1.090615 -1.816797 1.070215 C -2.337839 -0.175308 0.267576 H -2.517488 -0.207333 -0.820012 H -3.210677 -0.526808 0.826430 H -1.977704 0.830158 0.492818 NMA-30water-NPT-pos-1_00283 FINAL SINGLE POINT ENERGY -248.220345710345 Magnitude (Debye) : 3.82194 C 1.255858 -1.209558 0.587533 H 1.363865 -2.234363 0.216582 H 1.422126 -1.140393 1.648728 H 1.991553 -0.445462 0.104259 C 0.045435 -0.506560 0.011395 O 0.167145 0.365760 -0.838074 N -1.175710 -1.021795 0.446389 H -1.092321 -1.812125 1.087176 C -2.350276 -0.182715 0.267509 H -2.535757 -0.223518 -0.807647 H -3.226938 -0.522832 0.842205 H -1.988159 0.850921 0.474740 NMA-30water-NPT-pos-1_00284 FINAL SINGLE POINT ENERGY -248.219937937785 Magnitude (Debye) : 3.83282 C 1.257507 -1.198749 0.594065 H 1.399485 -2.244488 0.224395 H 1.435333 -1.149381 1.636168 H 2.000931 -0.439903 0.121178 C 0.047342 -0.509831 0.010950 O 0.171972 0.364891 -0.836171 N -1.177162 -1.019548 0.446354 H -1.098389 -1.801564 1.103312 C -2.362301 -0.189820 0.266987 H -2.559702 -0.238162 -0.795696 H -3.237394 -0.516467 0.856761 H -2.006308 0.865336 0.458150 NMA-30water-NPT-pos-1_00285 FINAL SINGLE POINT ENERGY -248.222155453446 Magnitude (Debye) : 3.85785 C 1.260169 -1.186684 0.598411 H 1.434086 -2.243832 0.235304 H 1.443200 -1.158986 1.631485 H 2.009031 -0.452617 0.146065 C 0.047912 -0.514420 0.011284 O 0.176549 0.363935 -0.834000 N -1.177236 -1.017220 0.446388 H -1.108563 -1.784344 1.117651 C -2.373807 -0.196300 0.266304 H -2.589646 -0.251829 -0.787114 H -3.241150 -0.508061 0.869760 H -2.032648 0.869658 0.442626 NMA-30water-NPT-pos-1_00286 FINAL SINGLE POINT ENERGY -248.226625692151 Magnitude (Debye) : 3.89673 C 1.263869 -1.174039 0.600490 H 1.466048 -2.229947 0.249389 H 1.445499 -1.168567 1.638595 H 2.017207 -0.479837 0.176653 C 0.047150 -0.520144 0.012347 O 0.180873 0.362869 -0.831588 N -1.176104 -1.014759 0.446477 H -1.122244 -1.761517 1.130591 C -2.384720 -0.202013 0.265566 H -2.625420 -0.265183 -0.783498 H -3.238693 -0.498629 0.881693 H -2.066452 0.862998 0.428122 NMA-30water-NPT-pos-1_00287 FINAL SINGLE POINT ENERGY -248.230479910544 Magnitude (Debye) : 3.94919 C 1.268435 -1.161457 0.600832 H 1.494024 -2.203715 0.265792 H 1.441271 -1.177663 1.656449 H 2.028999 -0.514926 0.209308 C 0.045180 -0.526723 0.014014 O 0.184926 0.361645 -0.828930 N -1.174006 -1.012026 0.446514 H -1.138563 -1.735533 1.143724 C -2.394988 -0.207023 0.264631 H -2.666158 -0.278885 -0.784310 H -3.231665 -0.489712 0.893775 H -2.105869 0.847407 0.414840 NMA-30water-NPT-pos-1_00288 FINAL SINGLE POINT ENERGY -248.231184304411 Magnitude (Debye) : 4.01350 C 1.273461 -1.149495 0.600451 H 1.517154 -2.169248 0.282871 H 1.429175 -1.185717 1.679865 H 2.049898 -0.549187 0.239648 C 0.042246 -0.533798 0.016100 O 0.188667 0.360196 -0.826002 N -1.171230 -1.008854 0.446354 H -1.156516 -1.709312 1.159165 C -2.404594 -0.211606 0.263161 H -2.710282 -0.293507 -0.787100 H -3.222342 -0.483129 0.907641 H -2.148143 0.827780 0.403129 NMA-30water-NPT-pos-1_00289 FINAL SINGLE POINT ENERGY -248.229445428403 Magnitude (Debye) : 4.08586 C 1.278437 -1.138443 0.600453 H 1.535285 -2.133526 0.298379 H 1.408283 -1.191983 1.702348 H 2.084890 -0.574633 0.264205 C 0.038706 -0.540960 0.018382 O 0.192040 0.358453 -0.822771 N -1.168090 -1.005147 0.445902 H -1.175101 -1.684979 1.178412 C -2.413591 -0.216222 0.260761 H -2.755743 -0.309493 -0.788575 H -3.212856 -0.480631 0.924797 H -2.190089 0.811099 0.393347 NMA-30water-NPT-pos-1_00290 FINAL SINGLE POINT ENERGY -248.227481145564 Magnitude (Debye) : 4.16054 C 1.283124 -1.128108 0.601645 H 1.548999 -2.105003 0.309844 H 1.378612 -1.195649 1.718515 H 2.133819 -0.587726 0.282423 C 0.034990 -0.547795 0.020630 O 0.194980 0.356361 -0.819220 N -1.164922 -1.000945 0.445194 H -1.193340 -1.662914 1.201276 C -2.422104 -0.221362 0.257158 H -2.800403 -0.327164 -0.785802 H -3.204320 -0.483470 0.945934 H -2.228905 0.804160 0.385619 NMA-30water-NPT-pos-1_00291 FINAL SINGLE POINT ENERGY -248.226091293235 Magnitude (Debye) : 4.22914 C 1.287763 -1.117992 0.604368 H 1.559115 -2.090551 0.315354 H 1.341184 -1.196039 1.725241 H 2.189573 -0.590110 0.296675 C 0.031552 -0.553919 0.022632 O 0.197426 0.353894 -0.815363 N -1.162062 -0.996410 0.444416 H -1.210209 -1.641827 1.225697 C -2.430284 -0.227288 0.252331 H -2.842381 -0.346731 -0.777036 H -3.196342 -0.492077 0.970445 H -2.262992 0.810057 0.379533 NMA-30water-NPT-pos-1_00292 FINAL SINGLE POINT ENERGY -248.224597745134 Magnitude (Debye) : 4.28092 C 1.292881 -1.107797 0.608559 H 1.565790 -2.091904 0.314519 H 1.297807 -1.192802 1.722002 H 2.241833 -0.585751 0.310230 C 0.028810 -0.559016 0.024212 O 0.199330 0.351058 -0.811248 N -1.159836 -0.991755 0.443830 H -1.224634 -1.619793 1.248658 C -2.438261 -0.233857 0.246552 H -2.880345 -0.368335 -0.762108 H -3.187305 -0.505984 0.996478 H -2.292127 0.826133 0.374044 NMA-30water-NPT-pos-1_00293 FINAL SINGLE POINT ENERGY -248.222276425175 Magnitude (Debye) : 4.30539 C 1.298984 -1.097708 0.613866 H 1.568172 -2.104804 0.308748 H 1.250752 -1.186047 1.710846 H 2.281626 -0.578295 0.325609 C 0.027112 -0.562864 0.025246 O 0.200664 0.347906 -0.806971 N -1.158526 -0.987158 0.443673 H -1.235623 -1.595388 1.267487 C -2.446126 -0.240639 0.240318 H -2.913710 -0.392113 -0.742468 H -3.175217 -0.524039 1.021526 H -2.316899 0.845613 0.367778 NMA-30water-NPT-pos-1_00294 FINAL SINGLE POINT ENERGY -248.219577838418 Magnitude (Debye) : 4.29599 C 1.306362 -1.088241 0.619768 H 1.565088 -2.121742 0.300551 H 1.202376 -1.176351 1.696021 H 2.303290 -0.570173 0.344175 C 0.026713 -0.565347 0.025673 O 0.201418 0.344533 -0.802669 N -1.158342 -0.982727 0.444075 H -1.242437 -1.568348 1.280859 C -2.453917 -0.247163 0.234227 H -2.942708 -0.418265 -0.720902 H -3.158587 -0.544754 1.043187 H -2.338072 0.861103 0.359480 NMA-30water-NPT-pos-1_00295 FINAL SINGLE POINT ENERGY -248.217902032977 Magnitude (Debye) : 4.25319 C 1.315008 -1.079956 0.625722 H 1.555907 -2.135398 0.292573 H 1.154763 -1.164631 1.682894 H 2.304729 -0.562526 0.366258 C 0.027769 -0.566443 0.025499 O 0.201600 0.341073 -0.798516 N -1.159388 -0.978486 0.445019 H -1.244716 -1.539693 1.289252 C -2.461601 -0.253094 0.228848 H -2.968191 -0.447068 -0.700839 H -3.136950 -0.566614 1.059782 H -2.356272 0.867105 0.348291 NMA-30water-NPT-pos-1_00296 FINAL SINGLE POINT ENERGY -248.218064480205 Magnitude (Debye) : 4.18411 C 1.324566 -1.073315 0.631342 H 1.540908 -2.140577 0.286974 H 1.109609 -1.151884 1.676022 H 2.287394 -0.555138 0.391285 C 0.030333 -0.566209 0.024801 O 0.201227 0.337685 -0.794695 N -1.161634 -0.974372 0.446330 H -1.242500 -1.511438 1.294855 C -2.469064 -0.258300 0.224592 H -2.991105 -0.478764 -0.685268 H -3.111009 -0.588303 1.070695 H -2.371915 0.861014 0.333821 NMA-30water-NPT-pos-1_00297 FINAL SINGLE POINT ENERGY -248.219084928102 Magnitude (Debye) : 4.09933 C 1.334286 -1.068660 0.636571 H 1.521246 -2.134822 0.285136 H 1.068522 -1.138931 1.677190 H 2.256518 -0.546162 0.417827 C 0.034355 -0.564759 0.023716 O 0.200322 0.334543 -0.791391 N -1.164923 -0.970279 0.447722 H -1.236144 -1.485984 1.300859 C -2.476154 -0.262876 0.221609 H -3.011817 -0.513312 -0.675625 H -3.082551 -0.608848 1.076496 H -2.385227 0.843352 0.316105 NMA-30water-NPT-pos-1_00298 FINAL SINGLE POINT ENERGY -248.218921805173 Magnitude (Debye) : 4.00848 C 1.343024 -1.066253 0.641725 H 1.498794 -2.118549 0.287519 H 1.033390 -1.126332 1.684929 H 2.221138 -0.531818 0.443709 C 0.039679 -0.562264 0.022448 O 0.198922 0.331833 -0.788787 N -1.169002 -0.966124 0.448911 H -1.226148 -1.465207 1.310080 C -2.482750 -0.267163 0.219757 H -3.029738 -0.550158 -0.671296 H -3.054203 -0.627680 1.078849 H -2.396296 0.817780 0.295527 NMA-30water-NPT-pos-1_00299 FINAL SINGLE POINT ENERGY -248.217227632899 Magnitude (Debye) : 3.91811 C 1.349455 -1.066215 0.647351 H 1.475963 -2.095097 0.293526 H 1.006318 -1.114492 1.695849 H 2.192121 -0.507059 0.466560 C 0.046045 -0.558939 0.021240 O 0.197078 0.329743 -0.787063 N -1.173557 -0.961916 0.449741 H -1.213026 -1.449619 1.323404 C -2.488797 -0.271742 0.218684 H -3.043512 -0.588207 -0.670085 H -3.029010 -0.644568 1.080131 H -2.405112 0.790739 0.272674 NMA-30water-NPT-pos-1_00300 FINAL SINGLE POINT ENERGY -248.215850584098 Magnitude (Debye) : 3.83308 C 1.352597 -1.068262 0.653980 H 1.455460 -2.070576 0.301445 H 0.989127 -1.103776 1.706520 H 2.176657 -0.468661 0.485012 C 0.053103 -0.555026 0.020359 O 0.194860 0.328452 -0.786386 N -1.178238 -0.957765 0.450252 H -1.197328 -1.438160 1.339161 C -2.494279 -0.277313 0.217986 H -3.051609 -0.626045 -0.669281 H -3.009812 -0.659379 1.082750 H -2.411660 0.769988 0.248106 NMA-30water-NPT-pos-1_00301 FINAL SINGLE POINT ENERGY -248.215589694813 Magnitude (Debye) : 3.76012 C 1.352306 -1.071467 0.661930 H 1.439961 -2.052812 0.308706 H 0.982860 -1.094564 1.714748 H 2.173264 -0.419174 0.499545 C 0.060431 -0.550758 0.020058 O 0.192350 0.328107 -0.786896 N -1.182674 -0.953838 0.450631 H -1.179781 -1.428857 1.354015 C -2.499201 -0.284448 0.217370 H -3.052958 -0.662292 -0.666660 H -2.998629 -0.671734 1.088306 H -2.416122 0.761438 0.222159 NMA-30water-NPT-pos-1_00302 FINAL SINGLE POINT ENERGY -248.216065880248 Magnitude (Debye) : 3.70730 C 1.349141 -1.074525 0.671258 H 1.431651 -2.048438 0.312876 H 0.987522 -1.087276 1.720081 H 2.174092 -0.366553 0.511783 C 0.067584 -0.546342 0.020535 O 0.189637 0.328808 -0.788691 N -1.186504 -0.950294 0.451105 H -1.161377 -1.419800 1.364619 C -2.503570 -0.293298 0.216742 H -3.047329 -0.695908 -0.661095 H -2.996273 -0.680770 1.096994 H -2.419096 0.765705 0.194997 NMA-30water-NPT-pos-1_00303 FINAL SINGLE POINT ENERGY -248.216970741038 Magnitude (Debye) : 3.68049 C 1.343873 -1.076454 0.681733 H 1.431791 -2.058918 0.313186 H 1.002045 -1.082385 1.723872 H 2.171111 -0.319870 0.523230 C 0.074128 -0.541921 0.021908 O 0.186812 0.330584 -0.791809 N -1.189410 -0.947244 0.451847 H -1.143284 -1.409857 1.368971 C -2.507386 -0.303534 0.216201 H -3.035479 -0.726418 -0.652779 H -3.002337 -0.685218 1.107584 H -2.421579 0.777666 0.166945 NMA-30water-NPT-pos-1_00304 FINAL SINGLE POINT ENERGY -248.217884824157 Magnitude (Debye) : 3.68105 C 1.337197 -1.076966 0.692846 H 1.440514 -2.079203 0.311197 H 1.024443 -1.080378 1.728971 H 2.159362 -0.286084 0.534714 C 0.079682 -0.537553 0.024184 O 0.183953 0.333380 -0.796210 N -1.191139 -0.944729 0.452919 H -1.126656 -1.398969 1.367070 C -2.510636 -0.314564 0.215960 H -3.019056 -0.753998 -0.643130 H -3.015480 -0.683776 1.117946 H -2.424635 0.789545 0.138689 NMA-30water-NPT-pos-1_00305 FINAL SINGLE POINT ENERGY -248.219076683055 Magnitude (Debye) : 3.70607 C 1.329645 -1.076292 0.703955 H 1.456921 -2.100727 0.309809 H 1.052196 -1.081704 1.738876 H 2.137206 -0.269076 0.546409 C 0.083930 -0.533192 0.027262 O 0.181122 0.337049 -0.801757 N -1.191509 -0.942708 0.454258 H -1.112412 -1.388118 1.360955 C -2.513268 -0.325775 0.216265 H -3.000300 -0.779404 -0.634411 H -3.033822 -0.675535 1.125794 H -2.429049 0.794360 0.111156 NMA-30water-NPT-pos-1_00306 FINAL SINGLE POINT ENERGY -248.221376395772 Magnitude (Debye) : 3.75039 C 1.321542 -1.074859 0.714517 H 1.479398 -2.115418 0.311769 H 1.082806 -1.086705 1.756204 H 2.105831 -0.269582 0.557962 C 0.086634 -0.528694 0.030950 O 0.178362 0.341368 -0.808225 N -1.190415 -0.941073 0.455705 H -1.101093 -1.379036 1.354174 C -2.515210 -0.336683 0.217306 H -2.981541 -0.803682 -0.629000 H -3.055344 -0.660271 1.129319 H -2.435168 0.787720 0.085250 NMA-30water-NPT-pos-1_00307 FINAL SINGLE POINT ENERGY -248.224805547552 Magnitude (Debye) : 3.80849 C 1.312983 -1.073145 0.724303 H 1.505984 -2.117884 0.318821 H 1.114254 -1.095554 1.781067 H 2.069044 -0.285117 0.568564 C 0.087621 -0.523861 0.034995 O 0.175699 0.346061 -0.815329 N -1.187835 -0.939699 0.457091 H -1.092876 -1.373613 1.350558 C -2.516414 -0.347010 0.219132 H -2.964611 -0.827696 -0.628425 H -3.078240 -0.638542 1.127609 H -2.442903 0.768310 0.061606 NMA-30water-NPT-pos-1_00308 FINAL SINGLE POINT ENERGY -248.227794886550 Magnitude (Debye) : 3.87536 C 1.303806 -1.071666 0.733470 H 1.534669 -2.105981 0.331466 H 1.145012 -1.108133 1.810526 H 2.033286 -0.309766 0.576981 C 0.086779 -0.518482 0.039128 O 0.173149 0.350842 -0.822763 N -1.183823 -0.938501 0.458360 H -1.087729 -1.373067 1.352501 C -2.516890 -0.356725 0.221593 H -2.950410 -0.851683 -0.632576 H -3.101153 -0.611630 1.120807 H -2.451778 0.737917 0.040393 NMA-30water-NPT-pos-1_00309 FINAL SINGLE POINT ENERGY -248.228763542977 Magnitude (Debye) : 3.94632 C 1.293648 -1.070956 0.742466 H 1.563642 -2.080822 0.348954 H 1.173715 -1.123921 1.839724 H 2.007051 -0.334675 0.581678 C 0.084058 -0.512376 0.043098 O 0.170724 0.355441 -0.830225 N -1.178487 -0.937472 0.459650 H -1.085572 -1.377319 1.359684 C -2.516690 -0.366072 0.224365 H -2.938883 -0.875158 -0.639635 H -3.123272 -0.581373 1.110069 H -2.460982 0.701288 0.021135 NMA-30water-NPT-pos-1_00310 FINAL SINGLE POINT ENERGY -248.228248918840 Magnitude (Debye) : 4.01765 C 1.282156 -1.071331 0.751832 H 1.591616 -2.046703 0.369294 H 1.198944 -1.141964 1.863768 H 1.998146 -0.350948 0.581394 C 0.079483 -0.505424 0.046706 O 0.168426 0.359633 -0.837448 N -1.171992 -0.936673 0.461277 H -1.086284 -1.385088 1.369311 C -2.515884 -0.375513 0.227040 H -2.929407 -0.897242 -0.646787 H -3.144285 -0.549905 1.097294 H -2.469479 0.665533 0.002633 NMA-30water-NPT-pos-1_00311 FINAL SINGLE POINT ENERGY -248.227480534949 Magnitude (Debye) : 4.08723 C 1.269357 -1.072499 0.761985 H 1.618187 -2.010650 0.389388 H 1.219267 -1.160974 1.879220 H 2.008791 -0.354794 0.576260 C 0.073171 -0.497583 0.049812 O 0.166253 0.363246 -0.844220 N -1.164578 -0.936199 0.463614 H -1.089562 -1.394593 1.377624 C -2.514543 -0.385563 0.229237 H -2.921296 -0.917146 -0.651223 H -3.164157 -0.519337 1.084643 H -2.476204 0.638277 -0.016794 NMA-30water-NPT-pos-1_00312 FINAL SINGLE POINT ENERGY -248.226294032162 Magnitude (Debye) : 4.15396 C 1.255820 -1.073517 0.773055 H 1.643829 -1.980742 0.405610 H 1.233399 -1.179520 1.884827 H 2.033449 -0.349581 0.568401 C 0.065355 -0.488878 0.052345 O 0.164190 0.366172 -0.850397 N -1.156569 -0.936128 0.466976 H -1.094810 -1.404315 1.381562 C -2.512742 -0.396518 0.230666 H -2.914144 -0.934534 -0.650947 H -3.182735 -0.491443 1.073921 H -2.480292 0.624383 -0.038517 NMA-30water-NPT-pos-1_00313 FINAL SINGLE POINT ENERGY -248.224407097237 Magnitude (Debye) : 4.21526 C 1.242409 -1.073348 0.784828 H 1.668944 -1.962854 0.415078 H 1.240316 -1.196300 1.881759 H 2.062525 -0.342013 0.561092 C 0.056379 -0.479390 0.054286 O 0.162209 0.368353 -0.855887 N -1.148362 -0.936488 0.471530 H -1.101129 -1.413476 1.379767 C -2.510555 -0.408215 0.231129 H -2.907972 -0.949673 -0.645215 H -3.199361 -0.467479 1.066064 H -2.481193 0.623235 -0.062652 NMA-30water-NPT-pos-1_00314 FINAL SINGLE POINT ENERGY -248.221658806867 Magnitude (Debye) : 4.26567 C 1.229997 -1.071426 0.796737 H 1.692323 -1.957738 0.416953 H 1.239329 -1.210425 1.873476 H 2.087134 -0.337784 0.557455 C 0.046684 -0.469237 0.055660 O 0.160268 0.369771 -0.860639 N -1.140388 -0.937237 0.477268 H -1.107422 -1.422230 1.372922 C -2.508031 -0.420074 0.230526 H -2.903213 -0.963439 -0.634650 H -3.212736 -0.448184 1.061006 H -2.478654 0.629316 -0.087851 NMA-30water-NPT-pos-1_00315 FINAL SINGLE POINT ENERGY -248.218397418396 Magnitude (Debye) : 4.29893 C 1.219327 -1.067732 0.807958 H 1.710728 -1.961376 0.412564 H 1.230122 -1.221609 1.865118 H 2.101182 -0.340087 0.559788 C 0.036763 -0.458565 0.056528 O 0.158313 0.370440 -0.864629 N -1.133082 -0.938265 0.484017 H -1.112549 -1.431621 1.363518 C -2.505178 -0.431353 0.228877 H -2.900619 -0.977221 -0.621059 H -3.221186 -0.433908 1.057993 H -2.472648 0.635403 -0.112034 NMA-30water-NPT-pos-1_00316 FINAL SINGLE POINT ENERGY -248.216286977876 Magnitude (Debye) : 4.31164 C 1.210922 -1.062550 0.817638 H 1.720142 -1.967994 0.404383 H 1.212730 -1.230146 1.862097 H 2.101616 -0.349767 0.569443 C 0.027113 -0.447555 0.056989 O 0.156286 0.370410 -0.867864 N -1.126845 -0.939418 0.491497 H -1.115504 -1.443261 1.355055 C -2.501969 -0.441400 0.226315 H -2.901064 -0.992670 -0.606908 H -3.223177 -0.424734 1.056122 H -2.463347 0.635417 -0.133285 NMA-30water-NPT-pos-1_00317 FINAL SINGLE POINT ENERGY -248.217208702281 Magnitude (Debye) : 4.30504 C 1.204993 -1.056256 0.825179 H 1.717262 -1.972682 0.394933 H 1.187417 -1.236544 1.867835 H 2.088299 -0.365649 0.586850 C 0.018181 -0.436431 0.057192 O 0.154131 0.369762 -0.870384 N -1.122006 -0.940550 0.499426 H -1.115539 -1.458593 1.350596 C -2.498347 -0.449796 0.223013 H -2.905195 -1.011231 -0.594441 H -3.217792 -0.420541 1.054809 H -2.451088 0.625716 -0.150393 NMA-30water-NPT-pos-1_00318 FINAL SINGLE POINT ENERGY -248.220937301389 Magnitude (Debye) : 4.28368 C 1.201377 -1.049279 0.830454 H 1.700260 -1.972454 0.386188 H 1.154637 -1.241036 1.881851 H 2.064148 -0.384574 0.611517 C 0.010315 -0.425464 0.057349 O 0.151802 0.368612 -0.872268 N -1.118791 -0.941574 0.507629 H -1.112213 -1.477969 1.351231 C -2.494249 -0.456432 0.219101 H -2.913007 -1.033563 -0.584735 H -3.204994 -0.421004 1.054048 H -2.436327 0.605419 -0.163072 NMA-30water-NPT-pos-1_00319 FINAL SINGLE POINT ENERGY -248.224885160692 Magnitude (Debye) : 4.25323 C 1.199480 -1.042124 0.833830 H 1.668975 -1.966401 0.379313 H 1.115191 -1.243372 1.899882 H 2.035509 -0.401252 0.642009 C 0.003738 -0.414969 0.057727 O 0.149271 0.367107 -0.873635 N -1.117299 -0.942498 0.516077 H -1.105408 -1.500176 1.355522 C -2.489643 -0.461547 0.214631 H -2.923612 -1.059167 -0.577241 H -3.185681 -0.425592 1.054456 H -2.419585 0.576436 -0.172077 NMA-30water-NPT-pos-1_00320 FINAL SINGLE POINT ENERGY -248.226981716147 Magnitude (Debye) : 4.21922 C 1.198299 -1.035344 0.835983 H 1.624893 -1.955586 0.374509 H 1.070398 -1.243035 1.915995 H 2.011805 -0.408641 0.676208 C -0.001454 -0.405289 0.058639 O 0.146520 0.365414 -0.874643 N -1.117504 -0.943406 0.524830 H -1.095367 -1.522850 1.360404 C -2.484565 -0.465706 0.209616 H -2.935408 -1.086511 -0.570155 H -3.161517 -0.433568 1.057092 H -2.401389 0.543380 -0.179232 NMA-30water-NPT-pos-1_00321 FINAL SINGLE POINT ENERGY -248.228475233673 Magnitude (Debye) : 4.18635 C 1.196698 -1.029330 0.837640 H 1.571013 -1.942852 0.370932 H 1.022059 -1.239595 1.924930 H 2.002397 -0.400355 0.712205 C -0.005264 -0.396752 0.060402 O 0.143539 0.363704 -0.875469 N -1.119259 -0.944403 0.533937 H -1.082707 -1.543435 1.362771 C -2.479129 -0.469707 0.204122 H -2.946543 -1.113570 -0.561320 H -3.134545 -0.443996 1.063060 H -2.382196 0.512935 -0.187255 NMA-30water-NPT-pos-1_00322 FINAL SINGLE POINT ENERGY -248.230843410844 Magnitude (Debye) : 4.15847 C 1.193949 -1.023943 0.839356 H 1.511441 -1.932298 0.366822 H 0.972232 -1.232912 1.923471 H 2.010522 -0.375262 0.749317 C -0.007758 -0.389618 0.063291 O 0.140313 0.362120 -0.876283 N -1.122316 -0.945550 0.543347 H -1.068365 -1.560075 1.360715 C -2.473506 -0.474355 0.198318 H -2.955418 -1.138448 -0.549099 H -3.106686 -0.455749 1.072948 H -2.362408 0.491907 -0.199014 NMA-30water-NPT-pos-1_00323 FINAL SINGLE POINT ENERGY -248.232893468461 Magnitude (Debye) : 4.13758 C 1.190036 -1.018431 0.841439 H 1.450542 -1.927986 0.360146 H 0.922918 -1.223205 1.910907 H 2.030616 -0.339552 0.787732 C -0.009036 -0.384028 0.067475 O 0.136819 0.360755 -0.877194 N -1.126337 -0.946830 0.552879 H -1.053447 -1.572148 1.354098 C -2.467863 -0.480147 0.192441 H -2.961028 -1.159853 -0.532899 H -3.079325 -0.467524 1.086358 H -2.342592 0.483971 -0.216168 NMA-30water-NPT-pos-1_00324 FINAL SINGLE POINT ENERGY -248.232536843749 Magnitude (Debye) : 4.12355 C 1.185382 -1.011892 0.843958 H 1.391911 -1.931839 0.349808 H 0.875746 -1.211086 1.889034 H 2.052909 -0.303006 0.827182 C -0.009215 -0.379984 0.072980 O 0.133019 0.359633 -0.878229 N -1.130931 -0.948131 0.562233 H -1.039063 -1.580415 1.344523 C -2.462304 -0.487048 0.186720 H -2.963130 -1.177383 -0.513326 H -3.053232 -0.477901 1.101791 H -2.323779 0.487383 -0.238078 NMA-30water-NPT-pos-1_00325 FINAL SINGLE POINT ENERGY -248.229103827819 Magnitude (Debye) : 4.11590 C 1.180465 -1.003809 0.846726 H 1.337928 -1.942088 0.336664 H 0.831726 -1.197585 1.861898 H 2.068926 -0.274284 0.866502 C -0.008430 -0.377359 0.079674 O 0.128872 0.358715 -0.879330 N -1.135688 -0.949264 0.571037 H -1.026186 -1.586777 1.334806 C -2.456851 -0.494579 0.181365 H -2.962270 -1.191637 -0.492071 H -3.028798 -0.485471 1.117002 H -2.307417 0.496105 -0.262136 NMA-30water-NPT-pos-1_00326 FINAL SINGLE POINT ENERGY -248.223832638254 Magnitude (Debye) : 4.11549 C 1.175634 -0.994161 0.849348 H 1.290182 -1.953930 0.323303 H 0.791151 -1.184050 1.835089 H 2.073533 -0.258956 0.904032 C -0.006838 -0.375922 0.087279 O 0.124341 0.357912 -0.880365 N -1.140199 -0.950029 0.578941 H -1.015611 -1.593518 1.327947 C -2.451475 -0.502087 0.176586 H -2.959626 -1.204101 -0.471545 H -3.006369 -0.488991 1.129600 H -2.294933 0.503080 -0.285137 NMA-30water-NPT-pos-1_00327 FINAL SINGLE POINT ENERGY -248.219147856631 Magnitude (Debye) : 4.12393 C 1.171044 -0.983262 0.851410 H 1.250057 -1.961852 0.312836 H 0.753848 -1.171898 1.814293 H 2.064939 -0.259378 0.938093 C -0.004634 -0.375375 0.095421 O 0.119398 0.357108 -0.881161 N -1.144070 -0.950283 0.585711 H -1.008070 -1.602179 1.325816 C -2.446129 -0.508991 0.172595 H -2.956633 -1.216686 -0.454248 H -2.986484 -0.487518 1.137633 H -2.287320 0.502796 -0.304474 NMA-30water-NPT-pos-1_00328 FINAL SINGLE POINT ENERGY -248.216794124599 Magnitude (Debye) : 4.14151 C 1.166623 -0.971614 0.852704 H 1.218899 -1.961637 0.307767 H 0.719872 -1.162222 1.803338 H 2.044486 -0.274907 0.967315 C -0.002058 -0.375399 0.103681 O 0.114034 0.356187 -0.881537 N -1.146930 -0.950012 0.591299 H -1.004375 -1.612696 1.328294 C -2.440820 -0.514929 0.169540 H -2.954425 -1.230968 -0.441992 H -2.969973 -0.480482 1.139980 H -2.284971 0.492322 -0.318706 NMA-30water-NPT-pos-1_00329 FINAL SINGLE POINT ENERGY -248.216183586376 Magnitude (Debye) : 4.16521 C 1.162008 -0.959854 0.853352 H 1.197883 -1.951300 0.309463 H 0.690225 -1.155481 1.802844 H 2.016845 -0.301864 0.990965 C 0.000613 -0.375677 0.111652 O 0.108260 0.355055 -0.881343 N -1.148463 -0.949337 0.595820 H -1.005389 -1.623461 1.333518 C -2.435659 -0.519832 0.167466 H -2.953329 -1.247440 -0.435266 H -2.957910 -0.467722 1.136521 H -2.287682 0.471518 -0.327757 NMA-30water-NPT-pos-1_00330 FINAL SINGLE POINT ENERGY -248.215341753547 Magnitude (Debye) : 4.18956 C 1.156534 -0.948738 0.853753 H 1.187828 -1.931345 0.317994 H 0.666876 -1.151481 1.810523 H 1.990317 -0.333490 1.009309 C 0.003082 -0.375923 0.118975 O 0.102097 0.353646 -0.880476 N -1.148454 -0.948447 0.599473 H -1.011766 -1.632217 1.338994 C -2.430876 -0.523951 0.166308 H -2.952743 -1.265272 -0.433123 H -2.951470 -0.449483 1.128079 H -2.294708 0.442991 -0.333010 NMA-30water-NPT-pos-1_00331 FINAL SINGLE POINT ENERGY -248.214086665972 Magnitude (Debye) : 4.20891 C 1.149373 -0.939008 0.854434 H 1.189056 -1.904805 0.332075 H 0.652032 -1.149622 1.822731 H 1.975752 -0.361051 1.023732 C 0.005061 -0.375886 0.125358 O 0.095578 0.351928 -0.878886 N -1.146827 -0.947530 0.602448 H -1.023636 -1.637082 1.342760 C -2.426769 -0.527791 0.165966 H -2.951480 -1.282744 -0.433648 H -2.951685 -0.426379 1.116152 H -2.304837 0.411844 -0.337294 NMA-30water-NPT-pos-1_00332 FINAL SINGLE POINT ENERGY -248.214755936396 Magnitude (Debye) : 4.21984 C 1.139986 -0.931041 0.855964 H 1.201400 -1.877055 0.349106 H 0.647290 -1.149185 1.836002 H 1.981654 -0.377624 1.035857 C 0.006293 -0.375351 0.130577 O 0.088735 0.349898 -0.876565 N -1.143658 -0.946700 0.604874 H -1.040452 -1.637224 1.344089 C -2.423610 -0.531975 0.166360 H -2.948326 -1.298027 -0.434673 H -2.959133 -0.399333 1.102441 H -2.316563 0.384657 -0.344452 NMA-30water-NPT-pos-1_00333 FINAL SINGLE POINT ENERGY -248.217865910070 Magnitude (Debye) : 4.22212 C 1.128678 -0.924533 0.858975 H 1.224344 -1.854840 0.365617 H 0.653159 -1.149529 1.847923 H 2.007483 -0.382432 1.045843 C 0.006581 -0.374156 0.134483 O 0.081600 0.347579 -0.873538 N -1.139165 -0.945977 0.606792 H -1.061022 -1.633071 1.343659 C -2.421577 -0.536987 0.167437 H -2.942495 -1.309860 -0.434389 H -2.973625 -0.369511 1.088261 H -2.328433 0.367072 -0.358052 NMA-30water-NPT-pos-1_00334 FINAL SINGLE POINT ENERGY -248.221254000212 Magnitude (Debye) : 4.21734 C 1.116588 -0.918750 0.864041 H 1.257110 -1.843729 0.378569 H 0.668937 -1.150231 1.857486 H 2.043627 -0.380053 1.052083 C 0.005799 -0.372210 0.137004 O 0.074210 0.345027 -0.869868 N -1.133683 -0.945284 0.608179 H -1.083717 -1.626103 1.343290 C -2.420727 -0.542897 0.169086 H -2.933879 -1.317939 -0.431722 H -2.994019 -0.338272 1.074102 H -2.339388 0.360740 -0.379511 NMA-30water-NPT-pos-1_00335 FINAL SINGLE POINT ENERGY -248.222906702315 Magnitude (Debye) : 4.20672 C 1.105140 -0.913177 0.871395 H 1.298278 -1.844799 0.387085 H 0.692818 -1.151176 1.865173 H 2.078118 -0.375823 1.052689 C 0.003908 -0.369525 0.138174 O 0.066607 0.342334 -0.865665 N -1.127628 -0.944502 0.608991 H -1.106750 -1.618216 1.345227 C -2.421011 -0.549268 0.171083 H -2.923099 -1.323029 -0.426486 H -3.018264 -0.307127 1.059565 H -2.348808 0.362299 -0.407145 NMA-30water-NPT-pos-1_00336 FINAL SINGLE POINT ENERGY -248.222139171254 Magnitude (Debye) : 4.18975 C 1.095629 -0.907809 0.880797 H 1.345152 -1.853709 0.392947 H 0.722180 -1.152585 1.872808 H 2.101704 -0.373122 1.046626 C 0.000962 -0.366235 0.138159 O 0.058840 0.339635 -0.861093 N -1.121455 -0.943534 0.609237 H -1.128393 -1.610775 1.351118 C -2.422314 -0.555355 0.173144 H -2.911416 -1.326846 -0.419327 H -3.043743 -0.277661 1.043744 H -2.356303 0.365539 -0.437166 NMA-30water-NPT-pos-1_00337 FINAL SINGLE POINT ENERGY -248.219911382040 Magnitude (Debye) : 4.16450 C 1.089069 -0.902967 0.891671 H 1.393814 -1.863464 0.399236 H 0.754074 -1.154908 1.883025 H 2.109136 -0.373089 1.033898 C -0.002890 -0.362601 0.137278 O 0.050967 0.337106 -0.856382 N -1.115639 -0.942378 0.609034 H -1.147076 -1.603865 1.361175 C -2.424499 -0.560398 0.175007 H -2.900470 -1.331684 -0.411438 H -3.067804 -0.251378 1.025819 H -2.361555 0.364449 -0.465510 NMA-30water-NPT-pos-1_00338 FINAL SINGLE POINT ENERGY -248.218241205134 Magnitude (Debye) : 4.12985 C 1.086099 -0.899016 0.903362 H 1.439964 -1.867851 0.408685 H 0.785844 -1.158546 1.898190 H 2.098959 -0.375021 1.015368 C -0.007423 -0.358987 0.135990 O 0.043052 0.334964 -0.851821 N -1.110651 -0.941137 0.608608 H -1.161388 -1.596302 1.374119 C -2.427431 -0.563840 0.176458 H -2.891849 -1.339759 -0.404035 H -3.088296 -0.229498 1.005571 H -2.364324 0.354999 -0.489126 NMA-30water-NPT-pos-1_00339 FINAL SINGLE POINT ENERGY -248.218284888661 Magnitude (Debye) : 4.08830 C 1.086899 -0.896250 0.915331 H 1.479827 -1.863187 0.422880 H 0.815632 -1.163474 1.919118 H 2.073334 -0.376603 0.992552 C -0.012361 -0.355814 0.134852 O 0.035167 0.333437 -0.847731 N -1.106938 -0.939973 0.608232 H -1.170135 -1.586373 1.387937 C -2.431007 -0.565451 0.177303 H -2.886598 -1.352383 -0.397718 H -3.103948 -0.212771 0.983657 H -2.364495 0.335631 -0.506532 NMA-30water-NPT-pos-1_00340 FINAL SINGLE POINT ENERGY -248.219425416325 Magnitude (Debye) : 4.04738 C 1.091135 -0.894908 0.927262 H 1.510722 -1.848615 0.442134 H 0.842535 -1.168999 1.944419 H 2.038111 -0.373868 0.967398 C -0.017413 -0.353505 0.134431 O 0.027379 0.332737 -0.844412 N -1.104885 -0.939037 0.608151 H -1.172493 -1.572743 1.400897 C -2.435153 -0.565378 0.177347 H -2.884902 -1.369388 -0.392063 H -3.114548 -0.201336 0.961636 H -2.362083 0.307247 -0.518012 NMA-30water-NPT-pos-1_00341 FINAL SINGLE POINT ENERGY -248.220390402730 Magnitude (Debye) : 4.01820 C 1.097988 -0.895175 0.939056 H 1.531419 -1.825908 0.465557 H 0.866394 -1.173833 1.970996 H 2.002410 -0.361286 0.941915 C -0.022312 -0.352406 0.135201 O 0.019752 0.333011 -0.842081 N -1.104778 -0.938420 0.608523 H -1.168157 -1.555012 1.412260 C -2.439792 -0.564122 0.176427 H -2.886159 -1.389177 -0.385733 H -3.120889 -0.194685 0.941771 H -2.357173 0.273031 -0.525690 NMA-30water-NPT-pos-1_00342 FINAL SINGLE POINT ENERGY -248.221444292716 Magnitude (Debye) : 4.01104 C 1.106394 -0.897086 0.950773 H 1.542428 -1.799217 0.491104 H 0.887453 -1.176411 1.995319 H 1.975919 -0.333033 0.917672 C -0.026833 -0.352730 0.137453 O 0.012344 0.334309 -0.840815 N -1.106771 -0.938123 0.609397 H -1.157407 -1.533868 1.422563 C -2.444815 -0.562436 0.174478 H -2.889368 -1.409364 -0.377050 H -3.124453 -0.191758 0.926601 H -2.349836 0.238013 -0.533359 NMA-30water-NPT-pos-1_00343 FINAL SINGLE POINT ENERGY -248.223569043174 Magnitude (Debye) : 4.03060 C 1.115517 -0.900252 0.962556 H 1.546196 -1.774699 0.515643 H 0.906080 -1.175264 2.014650 H 1.963295 -0.286396 0.895669 C -0.030809 -0.354513 0.141240 O 0.005205 0.336559 -0.840522 N -1.110879 -0.938069 0.610727 H -1.141075 -1.510842 1.433415 C -2.450086 -0.561136 0.171578 H -2.893574 -1.427608 -0.364634 H -3.126838 -0.191188 0.918267 H -2.340119 0.207871 -0.545625 NMA-30water-NPT-pos-1_00344 FINAL SINGLE POINT ENERGY -248.226175265175 Magnitude (Debye) : 4.07397 C 1.125084 -0.903668 0.974492 H 1.546764 -1.759437 0.535399 H 0.922566 -1.169327 2.027779 H 1.960809 -0.224978 0.876921 C -0.034136 -0.357620 0.146381 O -0.001623 0.339573 -0.840954 N -1.116989 -0.938146 0.612425 H -1.120433 -1.487701 1.446775 C -2.455470 -0.560844 0.167887 H -2.898182 -1.442249 -0.347846 H -3.129039 -0.191657 0.917737 H -2.328224 0.186751 -0.565952 NMA-30water-NPT-pos-1_00345 FINAL SINGLE POINT ENERGY -248.228101444485 Magnitude (Debye) : 4.13136 C 1.135212 -0.906017 0.986463 H 1.548311 -1.758851 0.547250 H 0.937005 -1.158158 2.035249 H 1.960099 -0.157483 0.862822 C -0.036770 -0.361786 0.152516 O -0.008100 0.343083 -0.841753 N -1.124875 -0.938265 0.614437 H -1.097083 -1.465633 1.463838 C -2.460854 -0.561762 0.163526 H -2.903095 -1.452658 -0.326958 H -3.130950 -0.192188 0.924298 H -2.314859 0.175184 -0.594481 NMA-30water-NPT-pos-1_00346 FINAL SINGLE POINT ENERGY -248.228581548744 Magnitude (Debye) : 4.18905 C 1.146120 -0.906297 0.998057 H 1.553037 -1.773341 0.550567 H 0.949271 -1.142043 2.039148 H 1.953874 -0.093595 0.854743 C -0.038731 -0.366686 0.159190 O -0.014187 0.346781 -0.842511 N -1.134214 -0.938402 0.616810 H -1.072927 -1.444732 1.484125 C -2.466143 -0.563661 0.158527 H -2.908752 -1.459350 -0.303109 H -3.131456 -0.192233 0.935680 H -2.301416 0.170079 -0.627622 NMA-30water-NPT-pos-1_00347 FINAL SINGLE POINT ENERGY -248.227230371158 Magnitude (Debye) : 4.23444 C 1.158006 -0.904147 1.008612 H 1.560368 -1.797392 0.547865 H 0.959108 -1.121881 2.042518 H 1.938263 -0.041101 0.853549 C -0.040101 -0.371992 0.165933 O -0.019853 0.350361 -0.842840 N -1.144601 -0.938596 0.619690 H -1.050190 -1.424164 1.505523 C -2.471271 -0.566066 0.152909 H -2.916040 -1.463841 -0.278060 H -3.129021 -0.191542 0.948758 H -2.289697 0.166759 -0.659921 NMA-30water-NPT-pos-1_00348 FINAL SINGLE POINT ENERGY -248.224976486987 Magnitude (Debye) : 4.26049 C 1.170943 -0.899705 1.017429 H 1.568256 -1.822516 0.543384 H 0.966281 -1.098894 2.048301 H 1.912668 -0.004918 0.859433 C -0.041012 -0.377419 0.172328 O -0.025067 0.353556 -0.842408 N -1.155571 -0.938913 0.623259 H -1.031293 -1.402859 1.525270 C -2.476196 -0.568494 0.146757 H -2.926052 -1.468193 -0.253785 H -3.122395 -0.189934 0.960418 H -2.281438 0.161072 -0.686360 NMA-30water-NPT-pos-1_00349 FINAL SINGLE POINT ENERGY -248.223615003759 Magnitude (Debye) : 4.26630 C 1.184774 -0.893351 1.024038 H 1.574837 -1.840877 0.541193 H 0.970758 -1.074261 2.058064 H 1.879139 0.013145 0.871895 C -0.041639 -0.382744 0.178045 O -0.029807 0.356147 -0.840961 N -1.166640 -0.939393 0.627639 H -1.018547 -1.380193 1.541208 C -2.480912 -0.570612 0.140230 H -2.939676 -1.474216 -0.231965 H -3.111100 -0.187115 0.968229 H -2.277941 0.150450 -0.703712 NMA-30water-NPT-pos-1_00350 FINAL SINGLE POINT ENERGY -248.223667358248 Magnitude (Debye) : 4.25421 C 1.199056 -0.885580 1.028338 H 1.579179 -1.847169 0.544132 H 0.972825 -1.048925 2.071167 H 1.842040 0.014739 0.889708 C -0.042176 -0.387804 0.182849 O -0.034055 0.357963 -0.838319 N -1.177342 -0.940025 0.632834 H -1.013778 -1.356319 1.552608 C -2.485441 -0.572329 0.133529 H -2.957121 -1.482618 -0.213583 H -3.095595 -0.182587 0.970807 H -2.279879 0.134183 -0.711027 NMA-30water-NPT-pos-1_00351 FINAL SINGLE POINT ENERGY -248.223642043424 Magnitude (Debye) : 4.22678 C 1.213042 -0.877010 1.030587 H 1.581363 -1.839081 0.553518 H 0.973036 -1.023634 2.085008 H 1.807980 0.005641 0.910902 C -0.042817 -0.392485 0.186594 O -0.037800 0.358879 -0.834364 N -1.187266 -0.940740 0.638700 H -1.018052 -1.332155 1.560477 C -2.489826 -0.573827 0.126886 H -2.977668 -1.492593 -0.198797 H -3.077235 -0.175628 0.967944 H -2.287172 0.113410 -0.709775 NMA-30water-NPT-pos-1_00352 FINAL SINGLE POINT ENERGY -248.222223889464 Magnitude (Debye) : 4.18556 C 1.225739 -0.868375 1.031295 H 1.582412 -1.817406 0.569090 H 0.972033 -0.999108 2.096217 H 1.785408 -0.004058 0.932947 C -0.043725 -0.396707 0.189219 O -0.041036 0.358806 -0.829027 N -1.196088 -0.941427 0.644965 H -1.031575 -1.309145 1.567354 C -2.494127 -0.575526 0.120584 H -2.999827 -1.502172 -0.187148 H -3.058063 -0.165359 0.960526 H -2.298950 0.091005 -0.703809 NMA-30water-NPT-pos-1_00353 FINAL SINGLE POINT ENERGY -248.221123808552 Magnitude (Debye) : 4.13212 C 1.236098 -0.860277 1.031055 H 1.584299 -1.786227 0.588962 H 0.970350 -0.976093 2.101956 H 1.782414 -0.002747 0.953432 C -0.045017 -0.400419 0.190743 O -0.043766 0.357701 -0.822296 N -1.203583 -0.941968 0.651291 H -1.053803 -1.288808 1.576515 C -2.498409 -0.577966 0.114961 H -3.021804 -1.509074 -0.177893 H -3.040461 -0.150873 0.950221 H -2.313668 0.071095 -0.698839 NMA-30water-NPT-pos-1_00354 FINAL SINGLE POINT ENERGY -248.222707338442 Magnitude (Debye) : 4.06973 C 1.243405 -0.852585 1.030402 H 1.589982 -1.752899 0.609673 H 0.968322 -0.955285 2.100760 H 1.802200 0.015361 0.971004 C -0.046738 -0.403604 0.191278 O -0.045998 0.355563 -0.814218 N -1.209627 -0.942284 0.657378 H -1.083743 -1.272145 1.590537 C -2.502714 -0.581619 0.110356 H -3.042006 -1.511552 -0.170301 H -3.026647 -0.131483 0.938874 H -2.329543 0.057729 -0.700779 NMA-30water-NPT-pos-1_00355 FINAL SINGLE POINT ENERGY -248.226098902492 Magnitude (Debye) : 4.00294 C 1.247553 -0.844157 1.029723 H 1.603007 -1.726594 0.626919 H 0.966045 -0.937208 2.092863 H 1.840359 0.045301 0.985450 C -0.048865 -0.406284 0.191041 O -0.047748 0.352453 -0.804920 N -1.214183 -0.942372 0.663084 H -1.120218 -1.259162 1.609784 C -2.507042 -0.586654 0.106949 H -3.059429 -1.508949 -0.163820 H -3.018139 -0.107034 0.927740 H -2.345231 0.052781 -0.712972 NMA-30water-NPT-pos-1_00356 FINAL SINGLE POINT ENERGY -248.229278545380 Magnitude (Debye) : 3.93443 C 1.248938 -0.833590 1.029163 H 1.625969 -1.714058 0.637566 H 0.963366 -0.922201 2.080176 H 1.887903 0.076120 0.996887 C -0.051314 -0.408541 0.190358 O -0.049045 0.348493 -0.794617 N -1.217315 -0.942310 0.668471 H -1.161864 -1.248857 1.631872 C -2.511340 -0.592782 0.104654 H -3.073856 -1.501915 -0.158159 H -3.015380 -0.078220 0.916884 H -2.360216 0.054553 -0.734212 NMA-30water-NPT-pos-1_00357 FINAL SINGLE POINT ENERGY -248.230644840080 Magnitude (Debye) : 3.86369 C 1.248264 -0.820220 1.028520 H 1.658359 -1.714802 0.641797 H 0.959899 -0.910473 2.065955 H 1.935842 0.098092 1.005305 C -0.053960 -0.410520 0.189647 O -0.049925 0.343876 -0.783617 N -1.219195 -0.942220 0.673743 H -1.206902 -1.239735 1.652680 C -2.515535 -0.599329 0.103189 H -3.085882 -1.492326 -0.153280 H -3.017743 -0.046677 0.905173 H -2.374548 0.058622 -0.759628 NMA-30water-NPT-pos-1_00358 FINAL SINGLE POINT ENERGY -248.229510264069 Magnitude (Debye) : 3.78905 C 1.246403 -0.804310 1.027335 H 1.696165 -1.721497 0.642775 H 0.955181 -0.902159 2.053978 H 1.977281 0.105520 1.010601 C -0.056657 -0.412422 0.189394 O -0.050436 0.338849 -0.772305 N -1.220097 -0.942226 0.679127 H -1.253054 -1.230454 1.668129 C -2.519551 -0.605469 0.102247 H -3.096705 -1.482882 -0.149300 H -3.023884 -0.014734 0.890874 H -2.388309 0.060026 -0.783428 NMA-30water-NPT-pos-1_00359 FINAL SINGLE POINT ENERGY -248.227331043529 Magnitude (Debye) : 3.71065 C 1.244167 -0.786606 1.025176 H 1.733788 -1.725115 0.644250 H 0.948959 -0.897261 2.047220 H 2.007706 0.096614 1.012703 C -0.059252 -0.414475 0.190110 O -0.050631 0.333695 -0.761108 N -1.220366 -0.942415 0.684766 H -1.297738 -1.220264 1.675651 C -2.523322 -0.610460 0.101589 H -3.107658 -1.476341 -0.146302 H -3.032238 0.015085 0.872468 H -2.401297 0.054953 -0.801113 NMA-30water-NPT-pos-1_00360 FINAL SINGLE POINT ENERGY -248.226144647953 Magnitude (Debye) : 3.63229 C 1.242113 -0.767953 1.021882 H 1.766055 -1.718950 0.648844 H 0.941516 -0.895517 2.046522 H 2.024938 0.072905 1.011617 C -0.061596 -0.416892 0.192268 O -0.050566 0.328698 -0.750449 N -1.220361 -0.942815 0.690663 H -1.338427 -1.209156 1.674945 C -2.526798 -0.613813 0.101050 H -3.119534 -1.474554 -0.144086 H -3.041424 0.040598 0.849257 H -2.412968 0.041403 -0.810438 NMA-30water-NPT-pos-1_00361 FINAL SINGLE POINT ENERGY -248.226009758209 Magnitude (Debye) : 3.56200 C 1.240427 -0.749191 1.017621 H 1.789153 -1.699812 0.657642 H 0.933776 -0.896270 2.050214 H 2.029373 0.039012 1.007437 C -0.063559 -0.419823 0.196242 O -0.050297 0.324104 -0.740693 N -1.220404 -0.943399 0.696669 H -1.373033 -1.197833 1.668135 C -2.529957 -0.615393 0.100524 H -3.132078 -1.477772 -0.141997 H -3.050521 0.060384 0.821660 H -2.422499 0.019298 -0.811670 NMA-30water-NPT-pos-1_00362 FINAL SINGLE POINT ENERGY -248.225017120546 Magnitude (Debye) : 3.51124 C 1.238884 -0.731164 1.012807 H 1.800924 -1.667945 0.670351 H 0.927069 -0.898463 2.055021 H 2.024540 0.002679 1.000354 C -0.065045 -0.423314 0.202243 O -0.049880 0.320088 -0.732105 N -1.220750 -0.944094 0.702513 H -1.400197 -1.187523 1.659383 C -2.532822 -0.615428 0.099970 H -3.143983 -1.484677 -0.138981 H -3.059205 0.074046 0.791208 H -2.428871 -0.009630 -0.807588 NMA-30water-NPT-pos-1_00363 FINAL SINGLE POINT ENERGY -248.221960280069 Magnitude (Debye) : 3.49160 C 1.236859 -0.714693 1.007974 H 1.801059 -1.626821 0.685473 H 0.922730 -0.900789 2.057575 H 2.017282 -0.025710 0.990633 C -0.065996 -0.427281 0.210282 O -0.049362 0.316728 -0.724823 N -1.221579 -0.944812 0.707884 H -1.419345 -1.179635 1.653768 C -2.535427 -0.614437 0.099435 H -3.153408 -1.493091 -0.133855 H -3.067773 0.082293 0.760318 H -2.430974 -0.042154 -0.803212 NMA-30water-NPT-pos-1_00364 FINAL SINGLE POINT ENERGY -248.218786904302 Magnitude (Debye) : 3.50953 C 1.233529 -0.700361 1.003670 H 1.791360 -1.582970 0.700442 H 0.921749 -0.901893 2.055649 H 2.015677 -0.035651 0.978568 C -0.066405 -0.431513 0.220162 O -0.048787 0.314007 -0.718859 N -1.223018 -0.945487 0.712564 H -1.430385 -1.175257 1.655368 C -2.537793 -0.613082 0.099047 H -3.158668 -1.500884 -0.125634 H -3.077012 0.086800 0.731822 H -2.427772 -0.074381 -0.804735 NMA-30water-NPT-pos-1_00365 FINAL SINGLE POINT ENERGY -248.218437443038 Magnitude (Debye) : 3.56219 C 1.228338 -0.688143 1.000390 H 1.775830 -1.545305 0.711863 H 0.924596 -0.900557 2.048803 H 2.023616 -0.021527 0.964474 C -0.066324 -0.435689 0.231510 O -0.048193 0.311826 -0.714118 N -1.225179 -0.946112 0.716556 H -1.433234 -1.174702 1.665332 C -2.539901 -0.611956 0.098905 H -3.158753 -1.506644 -0.113783 H -3.087836 0.089749 0.708266 H -2.418605 -0.103266 -0.817137 NMA-30water-NPT-pos-1_00366 FINAL SINGLE POINT ENERGY -248.220614249722 Magnitude (Debye) : 3.63738 C 1.221416 -0.677295 0.998480 H 1.759702 -1.522842 0.716260 H 0.931160 -0.895891 2.038551 H 2.036868 0.014083 0.948829 C -0.065866 -0.439425 0.243826 O -0.047616 0.310032 -0.710432 N -1.228164 -0.946734 0.720109 H -1.427644 -1.177420 1.681384 C -2.541680 -0.611371 0.098919 H -3.153584 -1.510013 -0.098314 H -3.100737 0.093101 0.691141 H -2.403581 -0.128091 -0.841292 NMA-30water-NPT-pos-1_00367 FINAL SINGLE POINT ENERGY -248.223193610957 Magnitude (Debye) : 3.71750 C 1.213514 -0.666893 0.998027 H 1.746833 -1.520413 0.711510 H 0.940835 -0.887510 2.028095 H 2.046259 0.062887 0.932310 C -0.065220 -0.442321 0.256542 O -0.047089 0.308448 -0.707596 N -1.232033 -0.947422 0.723610 H -1.413513 -1.182347 1.699182 C -2.543024 -0.611290 0.098785 H -3.144028 -1.511729 -0.079760 H -3.115293 0.097883 0.680394 H -2.383803 -0.150511 -0.873105 NMA-30water-NPT-pos-1_00368 FINAL SINGLE POINT ENERGY -248.224542857392 Magnitude (Debye) : 3.78553 C 1.205692 -0.656483 0.998813 H 1.737274 -1.535319 0.698043 H 0.952752 -0.875613 2.021561 H 2.043400 0.115578 0.915629 C -0.064645 -0.444018 0.269081 O -0.046635 0.306897 -0.705391 N -1.236751 -0.948224 0.727428 H -1.391347 -1.188388 1.714331 C -2.543808 -0.611435 0.098135 H -3.131720 -1.513408 -0.059030 H -3.130064 0.103926 0.674521 H -2.361132 -0.173102 -0.905654 NMA-30water-NPT-pos-1_00369 FINAL SINGLE POINT ENERGY -248.224688695494 Magnitude (Debye) : 3.83025 C 1.198969 -0.646175 1.000442 H 1.727960 -1.558937 0.678530 H 0.966148 -0.860808 2.022644 H 2.023348 0.164528 0.899363 C -0.064452 -0.444230 0.280909 O -0.046273 0.305218 -0.703604 N -1.242160 -0.949134 0.731805 H -1.362474 -1.194762 1.723851 C -2.543903 -0.611469 0.096713 H -3.118662 -1.517023 -0.037187 H -3.142966 0.110189 0.671177 H -2.337669 -0.197912 -0.932194 NMA-30water-NPT-pos-1_00370 FINAL SINGLE POINT ENERGY -248.225139007522 Magnitude (Debye) : 3.84826 C 1.194035 -0.636338 1.002572 H 1.715403 -1.581432 0.656475 H 0.980692 -0.843733 2.033025 H 1.984765 0.204603 0.883886 C -0.064977 -0.442755 0.291572 O -0.046013 0.303277 -0.702036 N -1.247986 -0.950082 0.736808 H -1.328943 -1.201169 1.726861 C -2.543202 -0.611153 0.094443 H -3.106663 -1.524107 -0.015220 H -3.151907 0.115407 0.667928 H -2.315293 -0.225835 -0.948048 NMA-30water-NPT-pos-1_00371 FINAL SINGLE POINT ENERGY -248.226918138800 Magnitude (Debye) : 3.84299 C 1.191119 -0.627371 1.005084 H 1.697467 -1.595049 0.635089 H 0.996556 -0.824772 2.051449 H 1.929484 0.233378 0.869341 C -0.066541 -0.439494 0.300730 O -0.045857 0.300977 -0.700523 N -1.253880 -0.950942 0.742335 H -1.293234 -1.207844 1.724639 C -2.541648 -0.610466 0.091420 H -3.096820 -1.534957 0.006103 H -3.155349 0.118662 0.662821 H -2.295377 -0.256594 -0.951337 NMA-30water-NPT-pos-1_00372 FINAL SINGLE POINT ENERGY -248.229210526728 Magnitude (Debye) : 3.82178 C 1.190007 -0.619651 1.008092 H 1.673761 -1.595127 0.616786 H 1.014147 -0.804072 2.074199 H 1.862227 0.251445 0.855564 C -0.069420 -0.434451 0.308184 O -0.045809 0.298262 -0.698952 N -1.259468 -0.951554 0.748164 H -1.257892 -1.215464 1.720109 C -2.539271 -0.609647 0.087898 H -3.089319 -1.548311 0.026225 H -3.152653 0.119748 0.654705 H -2.278611 -0.288926 -0.943169 NMA-30water-NPT-pos-1_00373 FINAL SINGLE POINT ENERGY -248.230083655629 Magnitude (Debye) : 3.79255 C 1.190119 -0.613549 1.011858 H 1.645478 -1.580148 0.602980 H 1.033755 -0.781800 2.096623 H 1.790295 0.262813 0.841937 C -0.073823 -0.427745 0.313887 O -0.045872 0.295129 -0.697271 N -1.264409 -0.951764 0.754038 H -1.225209 -1.224887 1.716703 C -2.536186 -0.609153 0.084284 H -3.083670 -1.561750 0.044701 H -3.144211 0.119308 0.643337 H -2.264879 -0.320821 -0.927647 NMA-30water-NPT-pos-1_00374 FINAL SINGLE POINT ENERGY -248.228602067883 Magnitude (Debye) : 3.76119 C 1.190639 -0.609386 1.016703 H 1.615208 -1.551746 0.593884 H 1.055333 -0.758348 2.114680 H 1.722476 0.274580 0.827316 C -0.079876 -0.419599 0.317962 O -0.046057 0.291632 -0.695508 N -1.268424 -0.951453 0.759783 H -1.197061 -1.236741 1.716820 C -2.532571 -0.609563 0.081117 H -3.079188 -1.572592 0.061110 H -3.131372 0.118810 0.629333 H -2.253235 -0.349888 -0.911420 NMA-30water-NPT-pos-1_00375 FINAL SINGLE POINT ENERGY -248.226156297810 Magnitude (Debye) : 3.73146 C 1.190742 -0.607195 1.022927 H 1.586822 -1.514901 0.588205 H 1.078471 -0.734389 2.125929 H 1.666470 0.294155 0.810455 C -0.087609 -0.410334 0.320686 O -0.046387 0.287877 -0.693769 N -1.271309 -0.950571 0.765381 H -1.174959 -1.251051 1.720694 C -2.528620 -0.611436 0.078951 H -3.075426 -1.578750 0.075054 H -3.116171 0.120314 0.613929 H -2.242223 -0.373955 -0.902035 NMA-30water-NPT-pos-1_00376 FINAL SINGLE POINT ENERGY -248.224328759002 Magnitude (Debye) : 3.70729 C 1.189846 -0.606311 1.030709 H 1.565196 -1.477766 0.582913 H 1.102500 -0.710800 2.129958 H 1.625943 0.324141 0.791128 C -0.096954 -0.400336 0.322470 O -0.046895 0.284015 -0.692236 N -1.272933 -0.949133 0.770959 H -1.160132 -1.267172 1.726488 C -2.524472 -0.615152 0.078129 H -3.072417 -1.579290 0.086207 H -3.100791 0.125951 0.598518 H -2.230743 -0.391866 -0.904741 NMA-30water-NPT-pos-1_00377 FINAL SINGLE POINT ENERGY -248.223424091640 Magnitude (Debye) : 3.69379 C 1.187682 -0.605362 1.039980 H 1.555238 -1.449639 0.573890 H 1.126626 -0.688556 2.128455 H 1.600251 0.359954 0.770947 C -0.107727 -0.390020 0.323815 O -0.047623 0.280222 -0.691140 N -1.273252 -0.947192 0.776692 H -1.153442 -1.284080 1.731460 C -2.520147 -0.620792 0.078587 H -3.070741 -1.574623 0.094379 H -3.086851 0.137141 0.584025 H -2.218969 -0.403968 -0.919510 NMA-30water-NPT-pos-1_00378 FINAL SINGLE POINT ENERGY -248.223426818593 Magnitude (Debye) : 3.69469 C 1.184238 -0.602959 1.050293 H 1.559785 -1.436120 0.558369 H 1.150084 -0.668650 2.124930 H 1.586839 0.393244 0.752731 C -0.119630 -0.379790 0.325245 O -0.048615 0.276676 -0.690718 N -1.272310 -0.944801 0.782704 H -1.155198 -1.300786 1.733298 C -2.515552 -0.628093 0.079899 H -3.071440 -1.566414 0.099570 H -3.074815 0.153821 0.570439 H -2.208371 -0.411825 -0.941195 NMA-30water-NPT-pos-1_00379 FINAL SINGLE POINT ENERGY -248.223642934075 Magnitude (Debye) : 3.71040 C 1.179733 -0.598440 1.060762 H 1.577742 -1.435054 0.537712 H 1.172279 -0.652022 2.123858 H 1.583195 0.416506 0.739259 C -0.132255 -0.369994 0.327231 O -0.049917 0.273525 -0.691170 N -1.270251 -0.941987 0.789004 H -1.165023 -1.316675 1.730979 C -2.510555 -0.636518 0.081532 H -3.075795 -1.557149 0.101998 H -3.063925 0.174207 0.556836 H -2.200797 -0.417432 -0.962619 NMA-30water-NPT-pos-1_00380 FINAL SINGLE POINT ENERGY -248.223520787514 Magnitude (Debye) : 3.73876 C 1.174543 -0.591887 1.070315 H 1.604672 -1.438555 0.517026 H 1.192853 -0.639452 2.129042 H 1.587387 0.425184 0.732504 C -0.145111 -0.360886 0.330120 O -0.051570 0.270871 -0.692615 N -1.267315 -0.938754 0.795489 H -1.181879 -1.331698 1.725071 C -2.505068 -0.645421 0.083048 H -3.084915 -1.549364 0.102082 H -3.052719 0.195308 0.541903 H -2.197578 -0.422603 -0.977597 NMA-30water-NPT-pos-1_00381 FINAL SINGLE POINT ENERGY -248.223756330083 Magnitude (Debye) : 3.77769 C 1.169063 -0.583733 1.078139 H 1.635071 -1.438357 0.502148 H 1.211563 -0.631454 2.141695 H 1.598017 0.417968 0.733398 C -0.157651 -0.352598 0.334092 O -0.053616 0.268753 -0.695071 N -1.263828 -0.935097 0.801974 H -1.204236 -1.346345 1.717484 C -2.499097 -0.654221 0.084169 H -3.099173 -1.544664 0.100399 H -3.039767 0.213872 0.524582 H -2.199143 -0.428699 -0.982433 NMA-30water-NPT-pos-1_00382 FINAL SINGLE POINT ENERGY -248.224918676851 Magnitude (Debye) : 3.82591 C 1.163611 -0.574491 1.083959 H 1.664053 -1.428974 0.497420 H 1.228011 -0.628205 2.159619 H 1.614213 0.396652 0.741767 C -0.169303 -0.345136 0.339146 O -0.056093 0.267153 -0.698451 N -1.260179 -0.931036 0.808268 H -1.230324 -1.361375 1.710667 C -2.492784 -0.662553 0.084781 H -3.117739 -1.543045 0.097620 H -3.024219 0.227265 0.504498 H -2.204989 -0.436560 -0.976347 NMA-30water-NPT-pos-1_00383 FINAL SINGLE POINT ENERGY -248.226123772441 Magnitude (Debye) : 3.88248 C 1.158396 -0.564709 1.088011 H 1.687987 -1.408287 0.505012 H 1.241471 -0.629539 2.178276 H 1.635797 0.366017 0.756335 C -0.179498 -0.338399 0.345127 O -0.059045 0.266010 -0.702586 N -1.256775 -0.926651 0.814263 H -1.258352 -1.377285 1.706442 C -2.486406 -0.670310 0.084925 H -3.138575 -1.543005 0.094468 H -3.006076 0.234060 0.482115 H -2.213762 -0.446493 -0.961519 NMA-30water-NPT-pos-1_00384 FINAL SINGLE POINT ENERGY -248.226044792568 Magnitude (Debye) : 3.94541 C 1.153487 -0.554950 1.090855 H 1.704694 -1.377280 0.524931 H 1.250945 -0.634974 2.192847 H 1.663462 0.333389 0.774888 C -0.187705 -0.332212 0.351770 O -0.062515 0.265235 -0.707254 N -1.254015 -0.922109 0.820002 H -1.286592 -1.393806 1.705065 C -2.480327 -0.677601 0.084789 H -3.158984 -1.542373 0.091686 H -2.986237 0.234325 0.458671 H -2.223411 -0.458290 -0.942908 NMA-30water-NPT-pos-1_00385 FINAL SINGLE POINT ENERGY -248.224373515760 Magnitude (Debye) : 4.01060 C 1.148805 -0.545667 1.093180 H 1.713664 -1.339811 0.555071 H 1.255358 -0.643768 2.199873 H 1.698409 0.307018 0.794918 C -0.193470 -0.326366 0.358753 O -0.066546 0.264729 -0.712213 N -1.252253 -0.917648 0.825659 H -1.313340 -1.409794 1.705224 C -2.474918 -0.684671 0.084669 H -3.176375 -1.539296 0.090001 H -2.966378 0.229657 0.435977 H -2.231482 -0.471366 -0.927441 NMA-30water-NPT-pos-1_00386 FINAL SINGLE POINT ENERGY -248.222091089286 Magnitude (Debye) : 4.07232 C 1.144196 -0.536947 1.095622 H 1.716351 -1.302384 0.591272 H 1.253752 -0.654997 2.198080 H 1.740870 0.292892 0.814753 C -0.196462 -0.320656 0.365738 O -0.071172 0.264393 -0.717225 N -1.251752 -0.913518 0.831456 H -1.336943 -1.423672 1.704965 C -2.470456 -0.691786 0.084834 H -3.188904 -1.532924 0.090075 H -2.948644 0.222859 0.416038 H -2.235715 -0.485140 -0.921877 NMA-30water-NPT-pos-1_00387 FINAL SINGLE POINT ENERGY -248.220161766807 Magnitude (Debye) : 4.12433 C 1.139574 -0.528319 1.098619 H 1.716173 -1.273340 0.627770 H 1.245426 -0.667650 2.188597 H 1.788231 0.291982 0.834378 C -0.196515 -0.314905 0.372398 O -0.076411 0.264135 -0.722054 N -1.252640 -0.909902 0.837549 H -1.355939 -1.434085 1.702818 C -2.467029 -0.699095 0.085316 H -3.195829 -1.523681 0.092449 H -2.935100 0.217148 0.400528 H -2.234811 -0.499579 -0.929605 NMA-30water-NPT-pos-1_00388 FINAL SINGLE POINT ENERGY -248.219117532803 Magnitude (Debye) : 4.15996 C 1.135019 -0.518966 1.102327 H 1.717256 -1.260501 0.658764 H 1.230016 -0.680797 2.174795 H 1.834977 0.300683 0.854972 C -0.193659 -0.308990 0.378426 O -0.082265 0.263866 -0.726473 N -1.254876 -0.906850 0.843958 H -1.369245 -1.440446 1.698548 C -2.464517 -0.706514 0.085795 H -3.197621 -1.513232 0.097500 H -2.927076 0.214972 0.390248 H -2.228877 -0.515427 -0.948638 NMA-30water-NPT-pos-1_00389 FINAL SINGLE POINT ENERGY -248.219191873928 Magnitude (Debye) : 4.17257 C 1.130859 -0.508261 1.106561 H 1.721593 -1.267297 0.680915 H 1.207511 -0.693785 2.161635 H 1.874723 0.313621 0.877764 C -0.188125 -0.302860 0.383552 O -0.088711 0.263506 -0.730268 N -1.258250 -0.904271 0.850547 H -1.376298 -1.443164 1.693368 C -2.462665 -0.713706 0.085733 H -3.195831 -1.504186 0.105443 H -2.924704 0.216964 0.384837 H -2.219161 -0.533786 -0.972845 NMA-30water-NPT-pos-1_00390 FINAL SINGLE POINT ENERGY -248.220026499809 Magnitude (Debye) : 4.15815 C 1.127682 -0.496150 1.110876 H 1.727069 -1.290474 0.694657 H 1.178173 -0.706299 2.154210 H 1.902275 0.325974 0.903356 C -0.180318 -0.296531 0.387552 O -0.095707 0.262994 -0.733251 N -1.262423 -0.901951 0.857064 H -1.377081 -1.443527 1.689620 C -2.461200 -0.720174 0.084623 H -3.192622 -1.499449 0.116348 H -2.926956 0.221729 0.382907 H -2.207377 -0.555482 -0.995094 NMA-30water-NPT-pos-1_00391 FINAL SINGLE POINT ENERGY -248.221569101954 Magnitude (Debye) : 4.11764 C 1.126143 -0.483089 1.114860 H 1.728950 -1.322126 0.702880 H 1.142432 -0.718098 2.155635 H 1.914636 0.334495 0.931644 C -0.170774 -0.290089 0.390268 O -0.103192 0.262298 -0.735288 N -1.266983 -0.899620 0.863221 H -1.371988 -1.443166 1.689917 C -2.459927 -0.725448 0.082157 H -3.189912 -1.501268 0.130154 H -2.932156 0.226608 0.382518 H -2.195168 -0.580733 -1.009721 NMA-30water-NPT-pos-1_00392 FINAL SINGLE POINT ENERGY -248.224178895626 Magnitude (Debye) : 4.05680 C 1.126688 -0.469796 1.118430 H 1.722856 -1.353626 0.708817 H 1.100914 -0.728540 2.165423 H 1.911300 0.337863 0.961999 C -0.160107 -0.283665 0.391628 O -0.111089 0.261419 -0.736312 N -1.271504 -0.897032 0.868797 H -1.361605 -1.443213 1.695906 C -2.458807 -0.729259 0.078272 H -3.188422 -1.510260 0.146633 H -2.938609 0.228813 0.381699 H -2.183812 -0.609149 -1.013637 NMA-30water-NPT-pos-1_00393 FINAL SINGLE POINT ENERGY -248.227322077636 Magnitude (Debye) : 3.98263 C 1.129367 -0.457080 1.121878 H 1.706364 -1.378086 0.714952 H 1.054675 -0.736368 2.179751 H 1.894414 0.336944 0.993431 C -0.148950 -0.277425 0.391658 O -0.119311 0.260401 -0.736338 N -1.275588 -0.894036 0.873724 H -1.346565 -1.443604 1.707261 C -2.457964 -0.731639 0.073154 H -3.187288 -1.525048 0.165307 H -2.945058 0.226344 0.378820 H -2.174081 -0.639892 -1.006636 NMA-30water-NPT-pos-1_00394 FINAL SINGLE POINT ENERGY -248.229511854280 Magnitude (Debye) : 3.90164 C 1.133782 -0.445786 1.125709 H 1.679239 -1.391115 0.722790 H 1.005371 -0.739994 2.193382 H 1.868910 0.335071 1.024743 C -0.137915 -0.271551 0.390485 O -0.127759 0.259325 -0.735459 N -1.278888 -0.890584 0.878094 H -1.327589 -1.443046 1.721680 C -2.457633 -0.732899 0.067219 H -3.184538 -1.542808 0.185421 H -2.950912 0.218480 0.372786 H -2.166120 -0.671865 -0.991403 NMA-30water-NPT-pos-1_00395 FINAL SINGLE POINT ENERGY -248.229892764275 Magnitude (Debye) : 3.81886 C 1.139134 -0.436718 1.130435 H 1.643166 -1.390924 0.732902 H 0.955145 -0.738023 2.201724 H 1.842082 0.337880 1.054748 C -0.127552 -0.266222 0.388317 O -0.136334 0.258293 -0.733838 N -1.281107 -0.886685 0.882084 H -1.305615 -1.439707 1.735910 C -2.458065 -0.733529 0.061079 H -3.178072 -1.560326 0.206010 H -2.956292 0.205951 0.363107 H -2.159368 -0.703938 -0.973229 NMA-30water-NPT-pos-1_00396 FINAL SINGLE POINT ENERGY -248.229528968092 Magnitude (Debye) : 3.73809 C 1.144419 -0.430451 1.136433 H 1.601519 -1.378470 0.744908 H 0.906293 -0.729645 2.202050 H 1.821554 0.351534 1.082589 C -0.118333 -0.261596 0.385411 O -0.144934 0.257421 -0.731678 N -1.281993 -0.882336 0.885852 H -1.281826 -1.432095 1.747065 C -2.459412 -0.734082 0.055436 H -3.166490 -1.574967 0.226080 H -2.961944 0.190835 0.349871 H -2.152695 -0.735189 -0.958902 NMA-30water-NPT-pos-1_00397 FINAL SINGLE POINT ENERGY -248.229570568612 Magnitude (Debye) : 3.66326 C 1.148776 -0.426951 1.143892 H 1.559170 -1.357799 0.757367 H 0.860890 -0.714815 2.193934 H 1.811528 0.378794 1.107974 C -0.110631 -0.257786 0.382044 O -0.153464 0.256822 -0.729200 N -1.281348 -0.877478 0.889458 H -1.257550 -1.419646 1.753569 C -2.461634 -0.735067 0.050881 H -3.149541 -1.585277 0.244800 H -2.969032 0.176174 0.333610 H -2.144972 -0.765050 -0.954277 NMA-30water-NPT-pos-1_00398 FINAL SINGLE POINT ENERGY -248.228773328197 Magnitude (Debye) : 3.59925 C 1.151744 -0.425324 1.152832 H 1.522084 -1.336098 0.767736 H 0.820453 -0.694266 2.179286 H 1.810532 0.416021 1.130964 C -0.104717 -0.254856 0.378484 O -0.161836 0.256602 -0.726629 N -1.279042 -0.871978 0.892832 H -1.234080 -1.402952 1.755592 C -2.464447 -0.736870 0.047655 H -3.128230 -1.591236 0.261663 H -2.978732 0.165180 0.315024 H -2.135988 -0.793173 -0.961315 NMA-30water-NPT-pos-1_00399 FINAL SINGLE POINT ENERGY -248.226376991545 Magnitude (Debye) : 3.55091 C 1.153206 -0.424096 1.163133 H 1.496185 -1.322107 0.772954 H 0.785693 -0.669437 2.162111 H 1.813467 0.454984 1.151546 C -0.100755 -0.252827 0.374990 O -0.169975 0.256859 -0.724183 N -1.275041 -0.865656 0.895779 H -1.212520 -1.383628 1.754976 C -2.467371 -0.739690 0.045590 H -3.104703 -1.594258 0.276587 H -2.991661 0.160097 0.294647 H -2.126914 -0.819102 -0.977048 NMA-30water-NPT-pos-1_00400 FINAL SINGLE POINT ENERGY -248.223705879693 Magnitude (Debye) : 3.52149 C 1.153266 -0.421956 1.174454 H 1.485358 -1.321733 0.771233 H 0.756446 -0.642285 2.147865 H 1.815209 0.487207 1.169491 C -0.098803 -0.251698 0.371802 O -0.177814 0.257685 -0.722071 N -1.269406 -0.858324 0.898036 H -1.193687 -1.363853 1.754630 C -2.469870 -0.743488 0.044276 H -3.081861 -1.596844 0.289928 H -3.007348 0.161176 0.272619 H -2.119799 -0.842127 -0.995496 NMA-30water-NPT-pos-1_00401 FINAL SINGLE POINT ENERGY -248.222484922632 Magnitude (Debye) : 3.51269 C 1.152202 -0.418368 1.186179 H 1.489890 -1.333684 0.764042 H 0.731979 -0.614923 2.142070 H 1.812475 0.506724 1.184481 C -0.098815 -0.251456 0.369140 O -0.185296 0.259171 -0.720483 N -1.262293 -0.849850 0.899359 H -1.178139 -1.345566 1.757316 C -2.471514 -0.748015 0.043304 H -3.062663 -1.601783 0.302324 H -3.024151 0.166465 0.248793 H -2.116630 -0.861473 -1.010581 NMA-30water-NPT-pos-1_00402 FINAL SINGLE POINT ENERGY -248.222762584389 Magnitude (Debye) : 3.52567 C 1.150340 -0.413587 1.197591 H 1.506970 -1.350439 0.755862 H 0.711770 -0.589139 2.148307 H 1.804094 0.510868 1.196265 C -0.100653 -0.252080 0.367200 O -0.192368 0.261395 -0.719581 N -1.253932 -0.840224 0.899640 H -1.166308 -1.329638 1.764249 C -2.472079 -0.752946 0.042404 H -3.049225 -1.610960 0.314373 H -3.039753 0.172623 0.223070 H -2.118661 -0.876594 -1.018025 NMA-30water-NPT-pos-1_00403 FINAL SINGLE POINT ENERGY -248.224067686950 Magnitude (Debye) : 3.56145 C 1.147856 -0.408289 1.208186 H 1.532500 -1.363197 0.751927 H 0.696322 -0.566057 2.166574 H 1.790871 0.500319 1.204721 C -0.104093 -0.253516 0.366122 O -0.198979 0.264416 -0.719482 N -1.244619 -0.829589 0.898963 H -1.158598 -1.315532 1.774409 C -2.471573 -0.758051 0.041507 H -3.042115 -1.624336 0.326267 H -3.051909 0.176175 0.195733 H -2.126152 -0.887395 -1.016085 NMA-30water-NPT-pos-1_00404 FINAL SINGLE POINT ENERGY -248.225460053277 Magnitude (Debye) : 3.62076 C 1.144668 -0.403270 1.217817 H 1.562478 -1.365440 0.756369 H 0.687236 -0.546188 2.193359 H 1.775530 0.479108 1.209840 C -0.108834 -0.255657 0.365957 O -0.205080 0.268258 -0.720232 N -1.234721 -0.818210 0.897571 H -1.155322 -1.301721 1.785111 C -2.470187 -0.763279 0.040746 H -3.040312 -1.639832 0.337667 H -3.059041 0.174552 0.167570 H -2.138317 -0.894328 -1.005713 NMA-30water-NPT-pos-1_00405 FINAL SINGLE POINT ENERGY -248.226081934758 Magnitude (Debye) : 3.70332 C 1.140464 -0.399324 1.226607 H 1.593587 -1.353940 0.771554 H 0.686417 -0.529738 2.223338 H 1.762558 0.454363 1.211639 C -0.114502 -0.258310 0.366617 O -0.210621 0.272891 -0.721792 N -1.224679 -0.806415 0.895773 H -1.156537 -1.286505 1.793369 C -2.468189 -0.768719 0.040436 H -3.041809 -1.654229 0.347913 H -3.060539 0.166680 0.139819 H -2.153383 -0.898398 -0.990445 NMA-30water-NPT-pos-1_00406 FINAL SINGLE POINT ENERGY -248.226297900360 Magnitude (Debye) : 3.80661 C 1.134840 -0.397106 1.234787 H 1.623444 -1.328692 0.798021 H 0.695140 -0.516842 2.251353 H 1.757206 0.434773 1.210079 C -0.120645 -0.261186 0.367864 O -0.215550 0.278231 -0.724031 N -1.215009 -0.794537 0.893851 H -1.161939 -1.268715 1.797141 C -2.465811 -0.774522 0.041007 H -3.044423 -1.664430 0.356387 H -3.056853 0.153195 0.114008 H -2.168843 -0.901049 -0.975820 NMA-30water-NPT-pos-1_00407 FINAL SINGLE POINT ENERGY -248.227175154813 Magnitude (Debye) : 3.92466 C 1.127541 -0.396843 1.242599 H 1.650879 -1.292724 0.834559 H 0.713527 -0.507589 2.273707 H 1.762901 0.426951 1.205099 C -0.126747 -0.263913 0.369317 O -0.219818 0.284148 -0.726746 N -1.206291 -0.782878 0.892011 H -1.170884 -1.248098 1.796061 C -2.463166 -0.780839 0.042869 H -3.046446 -1.668438 0.362818 H -3.049421 0.136365 0.091729 H -2.182043 -0.903889 -0.967799 NMA-30water-NPT-pos-1_00408 FINAL SINGLE POINT ENERGY -248.227931461770 Magnitude (Debye) : 4.04800 C 1.118685 -0.398049 1.250237 H 1.676313 -1.251890 0.878320 H 0.740444 -0.501922 2.288781 H 1.778435 0.431741 1.196863 C -0.132244 -0.266075 0.370516 O -0.223382 0.290484 -0.729697 N -1.199145 -0.771699 0.890367 H -1.182513 -1.225373 1.791624 C -2.460203 -0.787788 0.046208 H -3.047011 -1.665866 0.367434 H -3.040381 0.119631 0.074374 H -2.191061 -0.908249 -0.970110 NMA-30water-NPT-pos-1_00409 FINAL SINGLE POINT ENERGY -248.226642196395 Magnitude (Debye) : 4.16440 C 1.108734 -0.399628 1.257786 H 1.701906 -1.214036 0.925259 H 0.773621 -0.499536 2.297237 H 1.798091 0.444563 1.186015 C -0.136581 -0.267273 0.371002 O -0.226199 0.297087 -0.732646 N -1.194168 -0.761212 0.888938 H -1.195917 -1.201999 1.786832 C -2.456716 -0.795408 0.050812 H -3.046244 -1.658054 0.370991 H -3.031963 0.106636 0.062894 H -2.195343 -0.914791 -0.982052 NMA-30water-NPT-pos-1_00410 FINAL SINGLE POINT ENERGY -248.223404181610 Magnitude (Debye) : 4.26043 C 1.098294 -0.400380 1.265151 H 1.730584 -1.186707 0.971236 H 0.809930 -0.499844 2.301884 H 1.814705 0.459176 1.173632 C -0.139285 -0.267192 0.370413 O -0.228229 0.303825 -0.735395 N -1.191860 -0.751586 0.887693 H -1.210259 -1.179615 1.785180 C -2.452440 -0.803574 0.056125 H -3.045191 -1.647805 0.374685 H -3.025660 0.099891 0.057679 H -2.195576 -0.923468 -0.998829 NMA-30water-NPT-pos-1_00411 FINAL SINGLE POINT ENERGY -248.220258174583 Magnitude (Debye) : 4.32446 C 1.088055 -0.399525 1.272017 H 1.763548 -1.173736 1.013450 H 0.845884 -0.502044 2.306919 H 1.822404 0.470648 1.160933 C -0.140058 -0.265659 0.368554 O -0.229427 0.310602 -0.737801 N -1.192537 -0.742957 0.886619 H -1.224804 -1.159290 1.789144 C -2.447193 -0.811953 0.061461 H -3.045470 -1.638659 0.379918 H -3.021615 0.099710 0.058616 H -2.193017 -0.933787 -1.014070 NMA-30water-NPT-pos-1_00412 FINAL SINGLE POINT ENERGY -248.218655140370 Magnitude (Debye) : 4.34982 C 1.078814 -0.396920 1.277970 H 1.798226 -1.173559 1.050906 H 0.878313 -0.505229 2.316258 H 1.817706 0.476254 1.148988 C -0.138838 -0.262673 0.365440 O -0.229747 0.317361 -0.739793 N -1.196276 -0.735447 0.885788 H -1.238866 -1.140983 1.798927 C -2.440986 -0.820085 0.066236 H -3.048538 -1.633679 0.387868 H -3.018700 0.104164 0.065215 H -2.188890 -0.945121 -1.022305 NMA-30water-NPT-pos-1_00413 FINAL SINGLE POINT ENERGY -248.218674101931 Magnitude (Debye) : 4.33695 C 1.071348 -0.392903 1.282747 H 1.829176 -1.181098 1.083535 H 0.904886 -0.508435 2.331463 H 1.799657 0.475426 1.138540 C -0.135829 -0.258392 0.361281 O -0.229146 0.324073 -0.741357 N -1.202892 -0.729146 0.885353 H -1.251772 -1.123638 1.812404 C -2.434060 -0.827554 0.070110 H -3.054784 -1.634173 0.399003 H -3.015195 0.110043 0.076722 H -2.184062 -0.956916 -1.020302 NMA-30water-NPT-pos-1_00414 FINAL SINGLE POINT ENERGY -248.219572458622 Magnitude (Debye) : 4.29240 C 1.066178 -0.388035 1.286395 H 1.850743 -1.190832 1.111238 H 0.924163 -0.510644 2.350744 H 1.769780 0.469680 1.129895 C -0.131462 -0.253094 0.356426 O -0.227592 0.330718 -0.742513 N -1.211952 -0.724074 0.885481 H -1.262927 -1.105817 1.826284 C -2.426845 -0.834122 0.073034 H -3.063038 -1.639179 0.412832 H -3.009581 0.114110 0.092148 H -2.178917 -0.968798 -1.007514 NMA-30water-NPT-pos-1_00415 FINAL SINGLE POINT ENERGY -248.220289491051 Magnitude (Debye) : 4.22716 C 1.063429 -0.382953 1.289216 H 1.858941 -1.198554 1.133613 H 0.935301 -0.510856 2.369939 H 1.732019 0.462702 1.122844 C -0.126323 -0.247119 0.351284 O -0.225073 0.337271 -0.743293 N -1.222817 -0.720160 0.886276 H -1.271937 -1.086384 1.837589 C -2.419871 -0.839743 0.075240 H -3.070950 -1.646127 0.428102 H -3.001075 0.114029 0.110304 H -2.173313 -0.980636 -0.986152 NMA-30water-NPT-pos-1_00416 FINAL SINGLE POINT ENERGY -248.220295860724 Magnitude (Debye) : 4.15350 C 1.062831 -0.378319 1.291596 H 1.852050 -1.201816 1.150046 H 0.937818 -0.508202 2.384506 H 1.692360 0.460227 1.116675 C -0.121050 -0.240813 0.346265 O -0.221597 0.343701 -0.743723 N -1.234719 -0.717249 0.887742 H -1.278699 -1.064909 1.844720 C -2.413675 -0.844492 0.077181 H -3.075933 -1.652141 0.443282 H -2.989865 0.108830 0.129847 H -2.166600 -0.992587 -0.960975 NMA-30water-NPT-pos-1_00417 FINAL SINGLE POINT ENERGY -248.220382419791 Magnitude (Debye) : 4.08202 C 1.063839 -0.374702 1.293863 H 1.830670 -1.199952 1.159850 H 0.931525 -0.502053 2.391128 H 1.657410 0.468690 1.110427 C -0.116255 -0.234498 0.341743 O -0.217191 0.349974 -0.743827 N -1.246844 -0.715125 0.889784 H -1.283405 -1.041746 1.847932 C -2.408727 -0.848504 0.079411 H -3.076065 -1.655135 0.457028 H -2.977127 0.099046 0.149357 H -2.157811 -1.005061 -0.938402 NMA-30water-NPT-pos-1_00418 FINAL SINGLE POINT ENERGY -248.221601009657 Magnitude (Debye) : 4.02055 C 1.065858 -0.372295 1.296170 H 1.797708 -1.194175 1.162347 H 0.916540 -0.492055 2.388496 H 1.631722 0.491945 1.103596 C -0.112456 -0.228444 0.338049 O -0.211894 0.356067 -0.743632 N -1.258400 -0.713548 0.892230 H -1.286474 -1.017861 1.849232 C -2.405369 -0.851932 0.082395 H -3.070592 -1.654391 0.468474 H -2.964866 0.086575 0.167432 H -2.146112 -1.018462 -0.924391 NMA-30water-NPT-pos-1_00419 FINAL SINGLE POINT ENERGY -248.223184220814 Magnitude (Debye) : 3.97471 C 1.068412 -0.370631 1.298419 H 1.758307 -1.187745 1.156900 H 0.893274 -0.478167 2.377481 H 1.615746 0.527997 1.096842 C -0.110052 -0.222857 0.335470 O -0.205750 0.361965 -0.743176 N -1.268661 -0.712278 0.894867 H -1.288421 -0.994464 1.851643 C -2.403742 -0.854948 0.086267 H -3.060080 -1.650693 0.477365 H -2.955542 0.074246 0.182771 H -2.131480 -1.032720 -0.921578 NMA-30water-NPT-pos-1_00420 FINAL SINGLE POINT ENERGY -248.223422859541 Magnitude (Debye) : 3.94766 C 1.071120 -0.368655 1.300290 H 1.719160 -1.185669 1.142979 H 0.862381 -0.460699 2.360868 H 1.606755 0.569554 1.091842 C -0.109306 -0.217876 0.334250 O -0.198809 0.367657 -0.742509 N -1.277017 -0.711115 0.897516 H -1.289742 -0.972514 1.857856 C -2.403773 -0.857704 0.090727 H -3.046307 -1.646172 0.484061 H -2.951507 0.065004 0.194239 H -2.115124 -1.046964 -0.927842 NMA-30water-NPT-pos-1_00421 FINAL SINGLE POINT ENERGY -248.222781280289 Magnitude (Debye) : 3.93845 C 1.073660 -0.365186 1.301363 H 1.686487 -1.192882 1.120445 H 0.824744 -0.440341 2.342556 H 1.601426 0.607814 1.090368 C -0.110353 -0.213570 0.334577 O -0.191127 0.373134 -0.741685 N -1.283009 -0.709920 0.900116 H -1.290857 -0.952349 1.868788 C -2.405242 -0.860272 0.095191 H -3.031912 -1.643850 0.489407 H -2.954320 0.060819 0.200911 H -2.099200 -1.059703 -0.937764 NMA-30water-NPT-pos-1_00422 FINAL SINGLE POINT ENERGY -248.223021782122 Magnitude (Debye) : 3.94210 C 1.075871 -0.359481 1.301246 H 1.663147 -1.210823 1.090208 H 0.781601 -0.418115 2.326167 H 1.597461 0.635658 1.093539 C -0.113209 -0.209932 0.336544 O -0.182772 0.378374 -0.740745 N -1.286362 -0.708621 0.902748 H -1.292091 -0.933635 1.883007 C -2.407909 -0.862590 0.099070 H -3.019673 -1.646755 0.494400 H -2.964221 0.061784 0.202109 H -2.086040 -1.069379 -0.945446 NMA-30water-NPT-pos-1_00423 FINAL SINGLE POINT ENERGY -248.224531997473 Magnitude (Debye) : 3.95223 C 1.077782 -0.351503 1.299662 H 1.647551 -1.235449 1.054812 H 0.734834 -0.395255 2.313463 H 1.593918 0.648940 1.101591 C -0.117780 -0.206868 0.340111 O -0.173831 0.383329 -0.739686 N -1.286995 -0.707190 0.905569 H -1.293686 -0.915677 1.897469 C -2.411602 -0.864501 0.101981 H -3.011530 -1.656710 0.499659 H -2.980064 0.065993 0.197500 H -2.077483 -1.074846 -0.946585 NMA-30water-NPT-pos-1_00424 FINAL SINGLE POINT ENERGY -248.226268674384 Magnitude (Debye) : 3.96468 C 1.079442 -0.341780 1.296524 H 1.635651 -1.259292 1.018068 H 0.687223 -0.373063 2.303645 H 1.591095 0.646734 1.113934 C -0.123869 -0.204198 0.345082 O -0.164412 0.387919 -0.738444 N -1.285026 -0.705619 0.908711 H -1.295782 -0.897814 1.908998 C -2.416251 -0.865863 0.103846 H -3.007820 -1.673369 0.504983 H -2.999760 0.070325 0.187219 H -2.074505 -1.075621 -0.939326 NMA-30water-NPT-pos-1_00425 FINAL SINGLE POINT ENERGY -248.227199898090 Magnitude (Debye) : 3.97938 C 1.080713 -0.331108 1.291960 H 1.623579 -1.275137 0.983957 H 0.642311 -0.352801 2.294117 H 1.590470 0.631420 1.129273 C -0.131181 -0.201660 0.351120 O -0.154642 0.392044 -0.736900 N -1.280752 -0.703909 0.912202 H -1.298404 -0.879686 1.915567 C -2.421865 -0.866635 0.104879 H -3.007310 -1.694219 0.509343 H -3.020960 0.071577 0.171955 H -2.077085 -1.071975 -0.924449 NMA-30water-NPT-pos-1_00426 FINAL SINGLE POINT ENERGY -248.226853501842 Magnitude (Debye) : 3.99921 C 1.081228 -0.320376 1.286244 H 1.608904 -1.278227 0.955723 H 0.603829 -0.335598 2.282079 H 1.594755 0.608662 1.145786 C -0.139330 -0.198939 0.357790 O -0.144661 0.395596 -0.734910 N -1.274633 -0.702076 0.915944 H -1.301494 -0.861320 1.916999 C -2.428480 -0.866885 0.105528 H -3.007967 -1.715586 0.511365 H -3.041656 0.067415 0.152930 H -2.084191 -1.064919 -0.905273 NMA-30water-NPT-pos-1_00427 FINAL SINGLE POINT ENERGY -248.225666529537 Magnitude (Debye) : 4.02744 C 1.080473 -0.310446 1.279714 H 1.590813 -1.266903 0.935450 H 0.574961 -0.322363 2.265901 H 1.607633 0.586556 1.161448 C -0.147858 -0.195688 0.364615 O -0.134613 0.398485 -0.732347 N -1.267252 -0.700152 0.919729 H -1.304952 -0.843059 1.915040 C -2.436112 -0.866745 0.106364 H -3.007871 -1.733921 0.509907 H -3.060571 0.056920 0.131777 H -2.093927 -1.056037 -0.887112 NMA-30water-NPT-pos-1_00428 FINAL SINGLE POINT ENERGY -248.225107457416 Magnitude (Debye) : 4.06519 C 1.077956 -0.301916 1.272663 H 1.570007 -1.242659 0.923876 H 0.557771 -0.313714 2.245820 H 1.632371 0.572702 1.174612 C -0.156255 -0.191561 0.371134 O -0.124642 0.400649 -0.729135 N -1.259257 -0.698193 0.923288 H -1.308674 -0.825396 1.912775 C -2.444683 -0.866379 0.107936 H -3.005793 -1.746743 0.504448 H -3.077359 0.040785 0.110351 H -2.104001 -1.047092 -0.875819 NMA-30water-NPT-pos-1_00429 FINAL SINGLE POINT ENERGY -248.225348805773 Magnitude (Debye) : 4.10978 C 1.073452 -0.294740 1.265291 H 1.548668 -1.210189 0.920221 H 0.552861 -0.309917 2.224113 H 1.669253 0.569853 1.184531 C -0.164000 -0.186239 0.376955 O -0.114880 0.402064 -0.725271 N -1.251311 -0.696277 0.926372 H -1.312550 -0.808743 1.913367 C -2.453951 -0.865976 0.110557 H -3.001441 -1.753154 0.495231 H -3.092621 0.021218 0.090504 H -2.112595 -1.039453 -0.875309 NMA-30water-NPT-pos-1_00430 FINAL SINGLE POINT ENERGY -248.224395159977 Magnitude (Debye) : 4.15357 C 1.067139 -0.288114 1.257718 H 1.530397 -1.177215 0.922124 H 0.559305 -0.310877 2.204874 H 1.714100 0.574394 1.191265 C -0.170603 -0.179468 0.381790 O -0.105451 0.402745 -0.720841 N -1.244054 -0.694512 0.928863 H -1.316390 -0.793247 1.918521 C -2.463473 -0.865737 0.114144 H -2.995488 -1.754029 0.483240 H -3.107713 0.001490 0.073849 H -2.119191 -1.033632 -0.885391 NMA-30water-NPT-pos-1_00431 FINAL SINGLE POINT ENERGY -248.221646837153 Magnitude (Debye) : 4.18354 C 1.059503 -0.280852 1.250040 H 1.519523 -1.153028 0.926131 H 0.574977 -0.316207 2.193236 H 1.759882 0.579594 1.195117 C -0.175660 -0.171082 0.385485 O -0.096464 0.402754 -0.716014 N -1.238066 -0.693021 0.930819 H -1.319856 -0.778746 1.927565 C -2.472665 -0.865803 0.118247 H -2.989430 -1.751894 0.470060 H -3.124211 -0.014938 0.061614 H -2.124616 -1.029303 -0.901870 NMA-30water-NPT-pos-1_00432 FINAL SINGLE POINT ENERGY -248.219665142290 Magnitude (Debye) : 4.18381 C 1.051169 -0.272020 1.242340 H 1.519138 -1.144602 0.929214 H 0.597437 -0.325347 2.193723 H 1.799598 0.579613 1.196254 C -0.178897 -0.161032 0.388034 O -0.088011 0.402189 -0.711017 N -1.233819 -0.691909 0.932428 H -1.322473 -0.764899 1.937866 C -2.480936 -0.866172 0.122260 H -2.985215 -1.750338 0.457578 H -3.143096 -0.025588 0.054642 H -2.130320 -1.025695 -0.918784 NMA-30water-NPT-pos-1_00433 FINAL SINGLE POINT ENERGY -248.220349926365 Magnitude (Debye) : 4.14299 C 1.042848 -0.261439 1.234724 H 1.528693 -1.152192 0.930493 H 0.625106 -0.337627 2.207936 H 1.828076 0.571229 1.194655 C -0.180211 -0.149407 0.389584 O -0.080161 0.401180 -0.706121 N -1.231628 -0.691236 0.933883 H -1.323779 -0.751376 1.946206 C -2.487846 -0.866674 0.125641 H -2.984568 -1.752793 0.447496 H -3.164069 -0.029874 0.053522 H -2.137579 -1.022000 -0.930792 NMA-30water-NPT-pos-1_00434 FINAL SINGLE POINT ENERGY -248.222594485462 Magnitude (Debye) : 4.05977 C 1.035254 -0.249699 1.227444 H 1.543863 -1.169361 0.931155 H 0.657780 -0.352149 2.233057 H 1.842583 0.553954 1.190184 C -0.179686 -0.136437 0.390420 O -0.072957 0.399884 -0.701619 N -1.231625 -0.690999 0.935284 H -1.323520 -0.737975 1.950191 C -2.493214 -0.867086 0.128063 H -2.988204 -1.760989 0.440790 H -3.185468 -0.029174 0.058699 H -2.147071 -1.017614 -0.934507 NMA-30water-NPT-pos-1_00435 FINAL SINGLE POINT ENERGY -248.224315485848 Magnitude (Debye) : 3.94499 C 1.028960 -0.237787 1.220979 H 1.558914 -1.187421 0.932821 H 0.695903 -0.367639 2.262733 H 1.843040 0.529798 1.182650 C -0.177586 -0.122479 0.390946 O -0.066419 0.398482 -0.697827 N -1.233764 -0.691130 0.936580 H -1.321781 -0.724652 1.949117 C -2.497141 -0.867272 0.129474 H -2.995406 -1.774017 0.437446 H -3.204881 -0.026047 0.070456 H -2.158759 -1.012239 -0.928987 NMA-30water-NPT-pos-1_00436 FINAL SINGLE POINT ENERGY -248.224450792722 Magnitude (Debye) : 3.81930 C 1.024288 -0.226752 1.215937 H 1.568963 -1.199297 0.936347 H 0.739419 -0.382514 2.289711 H 1.832251 0.503122 1.171828 C -0.174321 -0.107982 0.391636 O -0.060543 0.397160 -0.695065 N -1.237852 -0.691516 0.937579 H -1.319011 -0.711495 1.944192 C -2.499939 -0.867244 0.130099 H -3.004305 -1.788781 0.436676 H -3.219967 -0.023189 0.088811 H -2.171917 -1.005913 -0.915812 NMA-30water-NPT-pos-1_00437 FINAL SINGLE POINT ENERGY -248.223223820473 Magnitude (Debye) : 3.70713 C 1.021266 -0.217560 1.212876 H 1.570888 -1.200876 0.941614 H 0.787197 -0.395135 2.308214 H 1.815969 0.480384 1.157420 C -0.170393 -0.093433 0.392968 O -0.055304 0.396095 -0.693630 N -1.243586 -0.692016 0.937997 H -1.315922 -0.698652 1.938112 C -2.502018 -0.867112 0.130387 H -3.012647 -1.801452 0.437400 H -3.229083 -0.022637 0.113435 H -2.185221 -0.998964 -0.898922 NMA-30water-NPT-pos-1_00438 FINAL SINGLE POINT ENERGY -248.222422733450 Magnitude (Debye) : 3.62925 C 1.019679 -0.210981 1.212194 H 1.563455 -1.191007 0.947694 H 0.837134 -0.404053 2.315179 H 1.801824 0.468996 1.139011 C -0.166333 -0.079302 0.395351 O -0.050669 0.395423 -0.693754 N -1.250593 -0.692481 0.937546 H -1.313330 -0.686264 1.933973 C -2.503766 -0.867005 0.130926 H -3.018514 -1.808889 0.438676 H -3.231596 -0.025347 0.143639 H -2.197006 -0.991887 -0.883911 NMA-30water-NPT-pos-1_00439 FINAL SINGLE POINT ENERGY -248.224059419225 Magnitude (Debye) : 3.59677 C 1.019303 -0.207364 1.214064 H 1.547287 -1.171280 0.953011 H 0.886557 -0.408157 2.310642 H 1.796023 0.474468 1.116191 C -0.162651 -0.065982 0.399048 O -0.046603 0.395220 -0.695558 N -1.258469 -0.692771 0.936055 H -1.311990 -0.674463 1.933769 C -2.505475 -0.867035 0.132274 H -3.020758 -1.809499 0.439919 H -3.227984 -0.031074 0.178423 H -2.205813 -0.985096 -0.876331 NMA-30water-NPT-pos-1_00440 FINAL SINGLE POINT ENERGY -248.227155509146 Magnitude (Debye) : 3.60880 C 1.020190 -0.206358 1.218377 H 1.524885 -1.145964 0.955385 H 0.932700 -0.406790 2.297772 H 1.799285 0.496990 1.089062 C -0.159787 -0.053752 0.404129 O -0.043075 0.395489 -0.699009 N -1.266804 -0.692763 0.933555 H -1.312499 -0.663412 1.937285 C -2.507258 -0.867285 0.134744 H -3.019165 -1.803553 0.440975 H -3.219740 -0.038473 0.216563 H -2.211105 -0.978605 -0.879194 NMA-30water-NPT-pos-1_00441 FINAL SINGLE POINT ENERGY -248.228187922394 Magnitude (Debye) : 3.65503 C 1.022645 -0.206881 1.224697 H 1.500485 -1.121829 0.952080 H 0.973169 -0.399861 2.282583 H 1.806574 0.531031 1.058777 C -0.158089 -0.042762 0.410446 O -0.040067 0.396159 -0.703902 N -1.275189 -0.692348 0.930262 H -1.315300 -0.653372 1.942218 C -2.509020 -0.867784 0.138251 H -3.014438 -1.793142 0.442108 H -3.209054 -0.045439 0.256718 H -2.213679 -0.971881 -0.891283 NMA-30water-NPT-pos-1_00442 FINAL SINGLE POINT ENERGY -248.226203183480 Magnitude (Debye) : 3.72019 C 1.026919 -0.207497 1.232311 H 1.479161 -1.106825 0.940206 H 1.006362 -0.387865 2.272844 H 1.811011 0.568505 1.027430 C -0.157790 -0.033054 0.417665 O -0.037569 0.397100 -0.709875 N -1.283212 -0.691423 0.926476 H -1.320694 -0.644700 1.945417 C -2.510507 -0.868466 0.142373 H -3.008033 -1.781807 0.443918 H -3.198263 -0.049758 0.297522 H -2.215336 -0.964043 -0.907861 NMA-30water-NPT-pos-1_00443 FINAL SINGLE POINT ENERGY -248.224167329132 Magnitude (Debye) : 3.79001 C 1.033078 -0.206994 1.240406 H 1.464716 -1.106523 0.917938 H 1.031720 -0.371662 2.275451 H 1.807380 0.602018 0.997445 C -0.159008 -0.024598 0.425331 O -0.035582 0.398143 -0.716450 N -1.290477 -0.689900 0.922478 H -1.328854 -0.637788 1.944335 C -2.511451 -0.869138 0.146565 H -3.001759 -1.773685 0.447137 H -3.189179 -0.049959 0.337599 H -2.218114 -0.954236 -0.923070 NMA-30water-NPT-pos-1_00444 FINAL SINGLE POINT ENERGY -248.224162488861 Magnitude (Debye) : 3.85495 C 1.041101 -0.204874 1.248294 H 1.457627 -1.120112 0.886199 H 1.049600 -0.352050 2.292843 H 1.793278 0.626374 0.971030 C -0.161751 -0.017335 0.432941 O -0.034116 0.399113 -0.723107 N -1.296627 -0.687710 0.918452 H -1.339804 -0.632980 1.937997 C -2.511717 -0.869526 0.150381 H -2.997120 -1.772127 0.452259 H -3.182603 -0.046005 0.375512 H -2.223649 -0.941923 -0.932082 NMA-30water-NPT-pos-1_00445 FINAL SINGLE POINT ENERGY -248.224863253593 Magnitude (Debye) : 3.91154 C 1.050915 -0.201392 1.255576 H 1.455410 -1.140601 0.849080 H 1.060859 -0.329578 2.321300 H 1.768982 0.638972 0.949853 C -0.165925 -0.011205 0.440011 O -0.033187 0.399847 -0.729343 N -1.301369 -0.684814 0.914467 H -1.353417 -0.630509 1.927333 C -2.511403 -0.869389 0.153606 H -2.994595 -1.778268 0.459146 H -3.178324 -0.039379 0.409747 H -2.232876 -0.926975 -0.932218 NMA-30water-NPT-pos-1_00446 FINAL SINGLE POINT ENERGY -248.224222866584 Magnitude (Debye) : 3.96209 C 1.062272 -0.197182 1.262130 H 1.454866 -1.159123 0.812277 H 1.066523 -0.304771 2.353015 H 1.737131 0.639950 0.934779 C -0.171339 -0.006154 0.446132 O -0.032817 0.400207 -0.734718 N -1.304498 -0.681206 0.910485 H -1.369411 -0.630469 1.914909 C -2.510814 -0.868621 0.156291 H -2.993369 -1.790499 0.466889 H -3.175563 -0.032492 0.438844 H -2.245970 -0.909643 -0.923326 NMA-30water-NPT-pos-1_00447 FINAL SINGLE POINT ENERGY -248.221666753798 Magnitude (Debye) : 4.01255 C 1.074654 -0.192952 1.268003 H 1.453713 -1.168634 0.781180 H 1.067678 -0.278418 2.379806 H 1.702493 0.632400 0.925563 C -0.177729 -0.002144 0.450996 O -0.033033 0.400084 -0.738885 N -1.305907 -0.676912 0.906423 H -1.387330 -0.632853 1.904045 C -2.510374 -0.867259 0.158721 H -2.991764 -1.805297 0.474085 H -3.173548 -0.027813 0.461650 H -2.262394 -0.890455 -0.907810 NMA-30water-NPT-pos-1_00448 FINAL SINGLE POINT ENERGY -248.218239960088 Magnitude (Debye) : 4.06821 C 1.087299 -0.189378 1.273321 H 1.450974 -1.165199 0.759838 H 1.065425 -0.251605 2.395690 H 1.671563 0.622385 0.920594 C -0.184769 0.000867 0.454407 O -0.033861 0.399402 -0.741608 N -1.305597 -0.671987 0.902246 H -1.406489 -0.637617 1.897406 C -2.510507 -0.865436 0.161331 H -2.988009 -1.818741 0.479320 H -3.171935 -0.027129 0.477578 H -2.281038 -0.870075 -0.890310 NMA-30water-NPT-pos-1_00449 FINAL SINGLE POINT ENERGY -248.216066087697 Magnitude (Debye) : 4.12975 C 1.099331 -0.187028 1.278215 H 1.446832 -1.148027 0.750596 H 1.060807 -0.225584 2.397876 H 1.651273 0.617749 0.917186 C -0.192093 0.002928 0.456274 O -0.035324 0.398121 -0.742760 N -1.303693 -0.666513 0.898055 H -1.425858 -0.644720 1.895680 C -2.511538 -0.863320 0.164581 H -2.980852 -1.827774 0.481557 H -3.171017 -0.031125 0.486769 H -2.300520 -0.849149 -0.876635 NMA-30water-NPT-pos-1_00450 FINAL SINGLE POINT ENERGY -248.216664438201 Magnitude (Debye) : 4.19252 C 1.109998 -0.186098 1.282698 H 1.442479 -1.119372 0.753899 H 1.054701 -0.201574 2.386975 H 1.646374 0.624657 0.913008 C -0.199299 0.004106 0.456600 O -0.037439 0.396232 -0.742312 N -1.300432 -0.660596 0.894103 H -1.443992 -0.654075 1.897253 C -2.513607 -0.861066 0.168763 H -2.969843 -1.830898 0.480328 H -3.171725 -0.039248 0.490124 H -2.319625 -0.828209 -0.871634 NMA-30water-NPT-pos-1_00451 FINAL SINGLE POINT ENERGY -248.218289533661 Magnitude (Debye) : 4.24913 C 1.118872 -0.186086 1.286525 H 1.440127 -1.084668 0.767984 H 1.047699 -0.180548 2.366955 H 1.656957 0.643550 0.907994 C -0.205962 0.004495 0.455461 O -0.040213 0.393760 -0.740323 N -1.296152 -0.654364 0.890713 H -1.459126 -0.665471 1.899170 C -2.516612 -0.858772 0.173812 H -2.955391 -1.828432 0.475770 H -3.175487 -0.049850 0.489178 H -2.337714 -0.807725 -0.876777 NMA-30water-NPT-pos-1_00452 FINAL SINGLE POINT ENERGY -248.217635417646 Magnitude (Debye) : 4.29088 C 1.125829 -0.185782 1.289223 H 1.443012 -1.052544 0.788689 H 1.040000 -0.163025 2.344712 H 1.678800 0.668965 0.904522 C -0.211639 0.004194 0.453005 O -0.043638 0.390759 -0.736937 N -1.291253 -0.647961 0.888175 H -1.469476 -0.678554 1.898627 C -2.520245 -0.856432 0.179267 H -2.938678 -1.822491 0.468570 H -3.183900 -0.060659 0.485820 H -2.354746 -0.788246 -0.889346 NMA-30water-NPT-pos-1_00453 FINAL SINGLE POINT ENERGY -248.215321959447 Magnitude (Debye) : 4.30778 C 1.130872 -0.183714 1.290305 H 1.454918 -1.033298 0.810306 H 1.031406 -0.149007 2.328495 H 1.706074 0.693332 0.905654 C -0.215894 0.003300 0.449442 O -0.047689 0.387320 -0.732377 N -1.286168 -0.641542 0.886669 H -1.473580 -0.692897 1.894147 C -2.524105 -0.853898 0.184446 H -2.921431 -1.816589 0.459817 H -3.198178 -0.069577 0.481900 H -2.370930 -0.770445 -0.904019 NMA-30water-NPT-pos-1_00454 FINAL SINGLE POINT ENERGY -248.215619098597 Magnitude (Debye) : 4.29101 C 1.134069 -0.178809 1.289426 H 1.478482 -1.034143 0.828556 H 1.021590 -0.138193 2.324607 H 1.733602 0.710400 0.913550 C -0.218322 0.001871 0.445050 O -0.052323 0.383562 -0.726949 N -1.281318 -0.635256 0.886231 H -1.470574 -0.708124 1.886116 C -2.527846 -0.850907 0.188709 H -2.905473 -1.814657 0.450697 H -3.218513 -0.075578 0.478830 H -2.386369 -0.754978 -0.915332 NMA-30water-NPT-pos-1_00455 FINAL SINGLE POINT ENERGY -248.219532916750 Magnitude (Debye) : 4.23786 C 1.135640 -0.170918 1.286456 H 1.512912 -1.053718 0.843805 H 1.010569 -0.130399 2.333874 H 1.757754 0.716547 0.928945 C -0.218584 -0.000085 0.440178 O -0.057482 0.379632 -0.721036 N -1.277075 -0.629227 0.886757 H -1.460295 -0.724051 1.876739 C -2.531286 -0.847182 0.191647 H -2.892086 -1.819443 0.442072 H -3.243698 -0.079185 0.477390 H -2.400897 -0.742308 -0.919403 NMA-30water-NPT-pos-1_00456 FINAL SINGLE POINT ENERGY -248.223747992099 Magnitude (Debye) : 4.15540 C 1.135947 -0.160770 1.281571 H 1.553766 -1.082754 0.860215 H 0.998947 -0.125725 2.351209 H 1.776630 0.710938 0.951229 C -0.216437 -0.002621 0.435249 O -0.063091 0.375699 -0.715085 N -1.273729 -0.623536 0.888041 H -1.443209 -0.740770 1.869398 C -2.534446 -0.842588 0.193165 H -2.881527 -1.831062 0.434156 H -3.271340 -0.082189 0.477817 H -2.414084 -0.732581 -0.914677 NMA-30water-NPT-pos-1_00457 FINAL SINGLE POINT ENERGY -248.225793389776 Magnitude (Debye) : 4.05949 C 1.135339 -0.149481 1.275295 H 1.595182 -1.110097 0.882046 H 0.987626 -0.124311 2.368763 H 1.790154 0.695465 0.978653 C -0.211777 -0.005845 0.430740 O -0.069065 0.371939 -0.709594 N -1.271482 -0.618225 0.889871 H -1.420150 -0.758585 1.867347 C -2.537506 -0.837220 0.193467 H -2.873091 -1.846807 0.426544 H -3.298549 -0.086822 0.480052 H -2.425313 -0.725567 -0.902114 NMA-30water-NPT-pos-1_00458 FINAL SINGLE POINT ENERGY -248.225853280979 Magnitude (Debye) : 3.97040 C 1.134019 -0.138206 1.268356 H 1.631955 -1.127160 0.911512 H 0.977336 -0.126050 2.379484 H 1.800178 0.674622 1.008576 C -0.204648 -0.009902 0.427134 O -0.075319 0.368531 -0.705067 N -1.270442 -0.613304 0.892145 H -1.392011 -0.777772 1.872042 C -2.540697 -0.831371 0.192998 H -2.865635 -1.862403 0.418562 H -3.322713 -0.094913 0.483982 H -2.433855 -0.720652 -0.885058 NMA-30water-NPT-pos-1_00459 FINAL SINGLE POINT ENERGY -248.225490817587 Magnitude (Debye) : 3.90603 C 1.132006 -0.127989 1.261495 H 1.660357 -1.129066 0.948666 H 0.968330 -0.130496 2.379000 H 1.810243 0.654849 1.037915 C -0.195242 -0.014943 0.424855 O -0.081768 0.365633 -0.701950 N -1.270622 -0.608769 0.894934 H -1.359647 -0.798275 1.882105 C -2.544190 -0.825424 0.192345 H -2.858134 -1.873700 0.409633 H -3.342020 -0.107374 0.489571 H -2.438950 -0.716893 -0.868652 NMA-30water-NPT-pos-1_00460 FINAL SINGLE POINT ENERGY -248.226536883766 Magnitude (Debye) : 3.87738 C 1.129235 -0.119622 1.255301 H 1.678308 -1.114431 0.991923 H 0.960280 -0.136890 2.366145 H 1.824256 0.642660 1.063907 C -0.183878 -0.021089 0.424168 O -0.088339 0.363362 -0.700562 N -1.271913 -0.604608 0.898455 H -1.324073 -0.819596 1.893846 C -2.548026 -0.819748 0.192085 H -2.849992 -1.877914 0.399474 H -3.355725 -0.124003 0.496901 H -2.439942 -0.713179 -0.858373 NMA-30water-NPT-pos-1_00461 FINAL SINGLE POINT ENERGY -248.229291539256 Magnitude (Debye) : 3.88672 C 1.125756 -0.113424 1.250105 H 1.685513 -1.085120 1.038523 H 0.952290 -0.144212 2.342977 H 1.843961 0.641756 1.084931 C -0.170982 -0.028397 0.425103 O -0.094970 0.361772 -0.701039 N -1.274079 -0.600793 0.902950 H -1.286716 -0.840993 1.902929 C -2.552075 -0.814629 0.192586 H -2.841128 -1.874217 0.388130 H -3.364206 -0.143526 0.506162 H -2.436492 -0.708492 -0.857724 NMA-30water-NPT-pos-1_00462 FINAL SINGLE POINT ENERGY -248.231075316306 Magnitude (Debye) : 3.92721 C 1.121857 -0.109077 1.245952 H 1.683784 -1.046316 1.084881 H 0.942959 -0.151228 2.314609 H 1.867094 0.651323 1.100694 C -0.157064 -0.036828 0.427410 O -0.101611 0.360849 -0.703303 N -1.276784 -0.597276 0.908578 H -1.249433 -0.861830 1.906045 C -2.556048 -0.810216 0.193847 H -2.831944 -1.863901 0.375929 H -3.368845 -0.163812 0.517615 H -2.428808 -0.702138 -0.866307 NMA-30water-NPT-pos-1_00463 FINAL SINGLE POINT ENERGY -248.229017852317 Magnitude (Debye) : 3.98395 C 1.117961 -0.105715 1.242679 H 1.677396 -1.006591 1.127042 H 0.930515 -0.156581 2.288502 H 1.888329 0.667263 1.111671 C -0.142699 -0.046248 0.430563 O -0.108222 0.360501 -0.707085 N -1.279643 -0.593978 0.915357 H -1.214290 -0.881881 1.901883 C -2.559537 -0.806507 0.195527 H -2.823225 -1.850206 0.363400 H -3.371657 -0.182297 0.531515 H -2.417712 -0.693778 -0.879989 NMA-30water-NPT-pos-1_00464 FINAL SINGLE POINT ENERGY -248.224117950832 Magnitude (Debye) : 4.03885 C 1.114398 -0.102224 1.240073 H 1.672666 -0.976757 1.161476 H 0.913207 -0.158951 2.272398 H 1.901923 0.684817 1.118488 C -0.128503 -0.056436 0.433845 O -0.114760 0.360577 -0.711978 N -1.282285 -0.590793 0.923144 H -1.183218 -0.901533 1.891404 C -2.562108 -0.803356 0.197143 H -2.815954 -1.837649 0.351135 H -3.374595 -0.196633 0.547939 H -2.404461 -0.683297 -0.892991 NMA-30water-NPT-pos-1_00465 FINAL SINGLE POINT ENERGY -248.220911431656 Magnitude (Debye) : 4.07711 C 1.111376 -0.097700 1.238083 H 1.675454 -0.965797 1.186091 H 0.890051 -0.157224 2.270808 H 1.903707 0.700300 1.121662 C -0.115102 -0.067121 0.436452 O -0.121182 0.360886 -0.717512 N -1.284394 -0.587599 0.931662 H -1.157673 -0.921839 1.877563 C -2.563423 -0.800532 0.198303 H -2.811007 -1.830683 0.339599 H -3.378693 -0.205416 0.566533 H -2.390453 -0.670660 -0.900160 NMA-30water-NPT-pos-1_00466 FINAL SINGLE POINT ENERGY -248.221191839444 Magnitude (Debye) : 4.09193 C 1.109155 -0.091958 1.236997 H 1.687278 -0.975241 1.200685 H 0.861615 -0.150666 2.282383 H 1.891867 0.711709 1.121552 C -0.103091 -0.078021 0.437618 O -0.127439 0.361222 -0.723227 N -1.285746 -0.584266 0.940559 H -1.138460 -0.944327 1.864392 C -2.563333 -0.797840 0.198843 H -2.808786 -1.831874 0.328939 H -3.383537 -0.208621 0.586331 H -2.376951 -0.655826 -0.898312 NMA-30water-NPT-pos-1_00467 FINAL SINGLE POINT ENERGY -248.222624325097 Magnitude (Debye) : 4.08436 C 1.108079 -0.085604 1.237376 H 1.704347 -0.998239 1.206406 H 0.830095 -0.139069 2.300868 H 1.867090 0.718882 1.118349 C -0.093000 -0.088882 0.436722 O -0.133477 0.361393 -0.728724 N -1.286203 -0.580701 0.949509 H -1.125817 -0.970458 1.855426 C -2.561900 -0.795232 0.198873 H -2.808978 -1.840637 0.318915 H -3.387455 -0.207482 0.605848 H -2.364880 -0.638701 -0.886727 NMA-30water-NPT-pos-1_00468 FINAL SINGLE POINT ENERGY -248.222921561891 Magnitude (Debye) : 4.06019 C 1.108332 -0.079628 1.239791 H 1.720723 -1.024527 1.204995 H 0.798565 -0.122792 2.318594 H 1.832507 0.723632 1.112063 C -0.085248 -0.099494 0.433362 O -0.139242 0.361239 -0.733691 N -1.285684 -0.576890 0.958325 H -1.119703 -1.000831 1.852020 C -2.559326 -0.792836 0.198739 H -2.810636 -1.853533 0.309030 H -3.388281 -0.203904 0.623422 H -2.354687 -0.619094 -0.867203 NMA-30water-NPT-pos-1_00469 FINAL SINGLE POINT ENERGY -248.222443318391 Magnitude (Debye) : 4.02551 C 1.109750 -0.075019 1.244598 H 1.731489 -1.045156 1.198374 H 0.770055 -0.102661 2.329378 H 1.793306 0.729695 1.102477 C -0.080108 -0.109708 0.427390 O -0.144683 0.360640 -0.737908 N -1.284142 -0.572932 0.966996 H -1.120028 -1.034613 1.852707 C -2.555852 -0.790873 0.198941 H -2.812518 -1.865888 0.298750 H -3.384201 -0.199800 0.637641 H -2.346269 -0.596657 -0.843772 NMA-30water-NPT-pos-1_00470 FINAL SINGLE POINT ENERGY -248.222986239673 Magnitude (Debye) : 3.98322 C 1.111877 -0.072564 1.251843 H 1.733877 -1.054209 1.188446 H 0.746932 -0.079790 2.329781 H 1.755455 0.741806 1.089189 C -0.077682 -0.119430 0.418909 O -0.149756 0.359519 -0.741247 N -1.281568 -0.569024 0.975627 H -1.126563 -1.069677 1.854123 C -2.551676 -0.789565 0.200026 H -2.813458 -1.873514 0.287669 H -3.374349 -0.196585 0.647679 H -2.339070 -0.570894 -0.821811 NMA-30water-NPT-pos-1_00471 FINAL SINGLE POINT ENERGY -248.226229740980 Magnitude (Debye) : 3.93265 C 1.114204 -0.072653 1.261232 H 1.727276 -1.048926 1.176976 H 0.730556 -0.055411 2.319392 H 1.723354 0.763261 1.071953 C -0.077915 -0.128614 0.408247 O -0.154433 0.357831 -0.743668 N -1.278010 -0.565408 0.984319 H -1.138686 -1.103349 1.852710 C -2.546887 -0.789047 0.202409 H -2.812600 -1.873824 0.275565 H -3.359107 -0.194894 0.653494 H -2.332398 -0.541379 -0.806236 NMA-30water-NPT-pos-1_00472 FINAL SINGLE POINT ENERGY -248.230964709440 Magnitude (Debye) : 3.87230 C 1.116400 -0.075077 1.272117 H 1.713112 -1.029670 1.165484 H 0.721058 -0.030699 2.300839 H 1.697829 0.793150 1.051300 C -0.080607 -0.137254 0.395916 O -0.158702 0.355569 -0.745217 N -1.273593 -0.562308 0.993085 H -1.155207 -1.133298 1.846087 C -2.541425 -0.789302 0.206192 H -2.809528 -1.866340 0.262391 H -3.340132 -0.194474 0.655876 H -2.325919 -0.508248 -0.799250 NMA-30water-NPT-pos-1_00473 FINAL SINGLE POINT ENERGY -248.233305055757 Magnitude (Debye) : 3.80246 C 1.118313 -0.078998 1.283527 H 1.694911 -1.000197 1.155057 H 0.717207 -0.006588 2.279614 H 1.676594 0.826150 1.028874 C -0.085443 -0.145377 0.382576 O -0.162574 0.352758 -0.746042 N -1.268515 -0.559887 1.001817 H -1.174398 -1.158200 1.833717 C -2.535076 -0.790108 0.211087 H -2.804319 -1.852800 0.248221 H -3.320111 -0.194288 0.656306 H -2.319943 -0.472647 -0.799235 NMA-30water-NPT-pos-1_00474 FINAL SINGLE POINT ENERGY -248.230619066742 Magnitude (Debye) : 3.72565 C 1.119786 -0.083171 1.294323 H 1.678357 -0.967909 1.146083 H 0.716566 0.016411 2.263200 H 1.656537 0.855238 1.007000 C -0.092027 -0.153047 0.368996 O -0.166082 0.349460 -0.746383 N -1.263037 -0.558219 1.010281 H -1.194177 -1.178084 1.817014 C -2.527558 -0.791040 0.216542 H -2.797525 -1.836911 0.233178 H -3.302139 -0.192918 0.656602 H -2.315234 -0.436682 -0.801843 NMA-30water-NPT-pos-1_00475 FINAL SINGLE POINT ENERGY -248.225254266451 Magnitude (Debye) : 3.64656 C 1.120515 -0.086265 1.303496 H 1.670548 -0.942767 1.138135 H 0.716410 0.038150 2.258673 H 1.635497 0.874565 0.987930 C -0.099916 -0.160362 0.356021 O -0.169277 0.345772 -0.746561 N -1.257452 -0.557288 1.018165 H -1.212381 -1.194324 1.798987 C -2.518652 -0.791533 0.221983 H -2.790031 -1.823468 0.217359 H -3.288789 -0.189281 0.658367 H -2.312549 -0.402831 -0.802230 NMA-30water-NPT-pos-1_00476 FINAL SINGLE POINT ENERGY -248.222095280996 Magnitude (Debye) : 3.57243 C 1.120102 -0.087288 1.310461 H 1.677246 -0.933006 1.130580 H 0.715321 0.058338 2.269188 H 1.612795 0.880861 0.973302 C -0.108657 -0.167452 0.344506 O -0.172217 0.341816 -0.746944 N -1.252052 -0.557023 1.025133 H -1.227047 -1.209117 1.783339 C -2.508329 -0.791020 0.226996 H -2.782674 -1.816654 0.200806 H -3.281192 -0.183391 0.662474 H -2.312272 -0.373268 -0.796792 NMA-30water-NPT-pos-1_00477 FINAL SINGLE POINT ENERGY -248.222324218593 Magnitude (Debye) : 3.51283 C 1.118296 -0.086051 1.315126 H 1.699043 -0.939364 1.123926 H 0.714154 0.075951 2.292083 H 1.589150 0.873794 0.963857 C -0.117809 -0.174458 0.335237 O -0.174953 0.337724 -0.747884 N -1.247096 -0.557362 1.030923 H -1.236628 -1.224405 1.773093 C -2.496812 -0.789109 0.231410 H -2.775737 -1.818046 0.183590 H -3.278701 -0.176653 0.668884 H -2.314257 -0.349382 -0.783968 NMA-30water-NPT-pos-1_00478 FINAL SINGLE POINT ENERGY -248.222639912945 Magnitude (Debye) : 3.47803 C 1.115110 -0.083213 1.317725 H 1.730724 -0.954597 1.120243 H 0.715307 0.089294 2.320622 H 1.566497 0.856016 0.959264 C -0.126958 -0.181490 0.328829 O -0.177524 0.333610 -0.749653 N -1.242785 -0.558336 1.035435 H -1.240050 -1.240673 1.769336 C -2.484537 -0.785717 0.235274 H -2.768671 -1.825731 0.165972 H -3.279358 -0.171452 0.676919 H -2.317838 -0.331518 -0.764430 NMA-30water-NPT-pos-1_00479 FINAL SINGLE POINT ENERGY -248.220756187407 Magnitude (Debye) : 3.47692 C 1.110681 -0.079877 1.318649 H 1.764699 -0.968968 1.121940 H 0.721176 0.096663 2.347368 H 1.547796 0.833055 0.958017 C -0.135735 -0.188589 0.325634 O -0.179948 0.329534 -0.752378 N -1.239265 -0.560088 1.038754 H -1.236697 -1.256537 1.770952 C -2.472053 -0.781062 0.238800 H -2.760320 -1.835338 0.148494 H -3.280788 -0.170333 0.685738 H -2.321924 -0.318865 -0.740987 NMA-30water-NPT-pos-1_00480 FINAL SINGLE POINT ENERGY -248.218021342139 Magnitude (Debye) : 3.51364 C 1.105115 -0.077187 1.318341 H 1.794297 -0.974889 1.130552 H 0.733146 0.096945 2.366541 H 1.536583 0.812466 0.957635 C -0.143807 -0.195688 0.325700 O -0.182232 0.325482 -0.756010 N -1.236622 -0.562827 1.041092 H -1.226419 -1.269470 1.775507 C -2.459904 -0.775561 0.242304 H -2.749433 -1.842068 0.131884 H -3.280998 -0.175256 0.694736 H -2.325187 -0.309529 -0.718134 NMA-30water-NPT-pos-1_00481 FINAL SINGLE POINT ENERGY -248.217576885003 Magnitude (Debye) : 3.58566 C 1.098505 -0.076031 1.317174 H 1.815007 -0.968279 1.146389 H 0.751310 0.089877 2.374939 H 1.535823 0.801338 0.955585 C -0.150883 -0.202606 0.328771 O -0.184374 0.321361 -0.760339 N -1.234873 -0.566735 1.042699 H -1.209570 -1.277034 1.780537 C -2.448537 -0.769691 0.246111 H -2.735109 -1.842357 0.116846 H -3.278859 -0.187155 0.703735 H -2.326345 -0.300988 -0.700932 NMA-30water-NPT-pos-1_00482 FINAL SINGLE POINT ENERGY -248.220783924457 Magnitude (Debye) : 3.68458 C 1.091050 -0.076755 1.315298 H 1.824658 -0.948370 1.168643 H 0.774540 0.076106 2.372163 H 1.546170 0.802610 0.950821 C -0.156701 -0.209062 0.334357 O -0.186375 0.317021 -0.765032 N -1.233972 -0.571902 1.043790 H -1.187016 -1.277849 1.784508 C -2.438255 -0.763857 0.250413 H -2.717010 -1.834720 0.103855 H -3.274314 -0.205796 0.713006 H -2.324501 -0.291002 -0.693084 NMA-30water-NPT-pos-1_00483 FINAL SINGLE POINT ENERGY -248.225107030010 Magnitude (Debye) : 3.79850 C 1.083122 -0.079047 1.312560 H 1.823493 -0.917411 1.195552 H 0.800647 0.057134 2.360658 H 1.565037 0.813383 0.944576 C -0.161038 -0.214726 0.341824 O -0.188231 0.312283 -0.769705 N -1.233810 -0.578291 1.044511 H -1.160035 -1.272041 1.787262 C -2.429195 -0.758290 0.255126 H -2.695427 -1.819996 0.092990 H -3.268377 -0.229860 0.723200 H -2.319404 -0.278617 -0.695035 NMA-30water-NPT-pos-1_00484 FINAL SINGLE POINT ENERGY -248.226462432908 Magnitude (Debye) : 3.91380 C 1.075145 -0.082111 1.308592 H 1.814414 -0.880604 1.224567 H 0.826632 0.035158 2.345480 H 1.587622 0.827225 0.939439 C -0.163728 -0.219263 0.350483 O -0.189938 0.306975 -0.773979 N -1.234222 -0.585746 1.044933 H -1.130165 -1.261163 1.790023 C -2.421362 -0.753006 0.259882 H -2.671238 -1.801214 0.083830 H -3.262894 -0.257247 0.735195 H -2.311463 -0.264442 -0.703613 NMA-30water-NPT-pos-1_00485 FINAL SINGLE POINT ENERGY -248.223629366811 Magnitude (Debye) : 4.01688 C 1.067390 -0.084962 1.302996 H 1.803084 -0.845823 1.252664 H 0.849175 0.012716 2.333198 H 1.608838 0.837775 0.937842 C -0.164689 -0.222391 0.359671 O -0.191479 0.300961 -0.777526 N -1.234993 -0.594024 1.045072 H -1.099035 -1.247643 1.794927 C -2.414687 -0.747856 0.264180 H -2.645751 -1.783019 0.075461 H -3.259990 -0.285603 0.749833 H -2.301545 -0.249988 -0.713573 NMA-30water-NPT-pos-1_00486 FINAL SINGLE POINT ENERGY -248.219635442566 Magnitude (Debye) : 4.09706 C 1.059904 -0.086673 1.295570 H 1.796727 -0.822015 1.276942 H 0.865412 -0.007859 2.329367 H 1.624653 0.840794 0.941210 C -0.163945 -0.223910 0.368794 O -0.192822 0.294154 -0.780089 N -1.235859 -0.602865 1.044939 H -1.068294 -1.233817 1.804045 C -2.409114 -0.742644 0.267580 H -2.620398 -1.770395 0.066661 H -3.261210 -0.312972 0.767524 H -2.290713 -0.236728 -0.719714 NMA-30water-NPT-pos-1_00487 FINAL SINGLE POINT ENERGY -248.218272755126 Magnitude (Debye) : 4.14840 C 1.052705 -0.086691 1.286510 H 1.800528 -0.815444 1.295267 H 0.873668 -0.024964 2.335502 H 1.632652 0.834650 0.949796 C -0.161636 -0.223727 0.377347 O -0.193928 0.286520 -0.781488 N -1.236507 -0.612060 1.044607 H -1.039701 -1.220949 1.818233 C -2.404680 -0.737274 0.269831 H -2.596342 -1.766747 0.056301 H -3.266732 -0.338307 0.787851 H -2.280010 -0.225472 -0.718349 NMA-30water-NPT-pos-1_00488 FINAL SINGLE POINT ENERGY -248.219240640800 Magnitude (Debye) : 4.17058 C 1.046085 -0.085104 1.276469 H 1.813745 -0.826118 1.306369 H 0.873641 -0.037883 2.348148 H 1.632234 0.820229 0.962777 C -0.158025 -0.221857 0.384923 O -0.194749 0.278067 -0.781608 N -1.236587 -0.621482 1.044243 H -1.015238 -1.208886 1.836544 C -2.401545 -0.731893 0.270905 H -2.574225 -1.772253 0.043791 H -3.275158 -0.361533 0.809458 H -2.270323 -0.216125 -0.707968 NMA-30water-NPT-pos-1_00489 FINAL SINGLE POINT ENERGY -248.219595155751 Magnitude (Debye) : 4.16732 C 1.040586 -0.082596 1.266401 H 1.830179 -0.848496 1.309495 H 0.866039 -0.046575 2.360996 H 1.624762 0.800824 0.978411 C -0.153473 -0.218416 0.391208 O -0.195251 0.268834 -0.780402 N -1.235754 -0.631066 1.044072 H -0.996990 -1.196572 1.856661 C -2.399934 -0.726918 0.270982 H -2.554266 -1.783790 0.029251 H -3.284057 -0.383184 0.830361 H -2.262296 -0.207644 -0.689408 NMA-30water-NPT-pos-1_00490 FINAL SINGLE POINT ENERGY -248.218236208264 Magnitude (Debye) : 4.14379 C 1.036691 -0.080137 1.257289 H 1.842267 -0.875335 1.304279 H 0.852093 -0.051388 2.367872 H 1.613558 0.781943 0.994271 C -0.148399 -0.213607 0.395988 O -0.195410 0.258884 -0.777886 N -1.233720 -0.640749 1.044289 H -0.986749 -1.182922 1.876009 C -2.400027 -0.722939 0.270415 H -2.536554 -1.796468 0.013274 H -3.290899 -0.403896 0.848516 H -2.256283 -0.198095 -0.665669 NMA-30water-NPT-pos-1_00491 FINAL SINGLE POINT ENERGY -248.217119374411 Magnitude (Debye) : 4.10393 C 1.034619 -0.078690 1.249932 H 1.844214 -0.900516 1.290838 H 0.833227 -0.052858 2.364639 H 1.603307 0.770354 1.007727 C -0.143238 -0.207691 0.399168 O -0.195225 0.248307 -0.774155 N -1.230316 -0.650439 1.044993 H -0.985589 -1.167456 1.892814 C -2.401879 -0.720567 0.269660 H -2.521288 -1.805538 -0.003465 H -3.293887 -0.424062 0.862384 H -2.252367 -0.184930 -0.641211 NMA-30water-NPT-pos-1_00492 FINAL SINGLE POINT ENERGY -248.219071082372 Magnitude (Debye) : 4.04989 C 1.034395 -0.078950 1.244806 H 1.832937 -0.919940 1.269788 H 0.810854 -0.051594 2.349903 H 1.598267 0.771582 1.016799 C -0.138381 -0.200973 0.400786 O -0.194706 0.237217 -0.769392 N -1.225520 -0.660001 1.046145 H -0.993638 -1.150535 1.906729 C -2.405380 -0.720293 0.269144 H -2.508815 -1.807665 -0.020512 H -3.292469 -0.443686 0.871319 H -2.250523 -0.165701 -0.620446 NMA-30water-NPT-pos-1_00493 FINAL SINGLE POINT ENERGY -248.224395264330 Magnitude (Debye) : 3.98369 C 1.036039 -0.081076 1.241979 H 1.808019 -0.931619 1.242171 H 0.786224 -0.048192 2.325151 H 1.599933 0.786628 1.020994 C -0.134142 -0.193785 0.401034 O -0.193875 0.225761 -0.763882 N -1.219457 -0.669270 1.047574 H -1.010093 -1.133241 1.918960 C -2.410242 -0.722349 0.269089 H -2.499571 -1.801487 -0.037803 H -3.287506 -0.462396 0.875754 H -2.250914 -0.139214 -0.605697 NMA-30water-NPT-pos-1_00494 FINAL SINGLE POINT ENERGY -248.229939012922 Magnitude (Debye) : 3.90908 C 1.039627 -0.084610 1.241114 H 1.771575 -0.935796 1.209347 H 0.760276 -0.043171 2.294631 H 1.606349 0.810976 1.021355 C -0.130732 -0.186469 0.400275 O -0.192756 0.214117 -0.758013 N -1.212371 -0.678083 1.049009 H -1.033486 -1.116944 1.931794 C -2.416011 -0.726612 0.269414 H -2.493970 -1.787772 -0.055743 H -3.281108 -0.479547 0.877162 H -2.254124 -0.106447 -0.595987 NMA-30water-NPT-pos-1_00495 FINAL SINGLE POINT ENERGY -248.232178254924 Magnitude (Debye) : 3.83161 C 1.045144 -0.088661 1.241581 H 1.728207 -0.935278 1.172808 H 0.733543 -0.036948 2.264694 H 1.613862 0.837114 1.019680 C -0.128258 -0.179369 0.399029 O -0.191378 0.202485 -0.752259 N -1.204570 -0.686329 1.050163 H -1.062105 -1.102642 1.947450 C -2.422129 -0.732602 0.269817 H -2.492311 -1.769312 -0.075241 H -3.276098 -0.494413 0.877734 H -2.261045 -0.070401 -0.587766 NMA-30water-NPT-pos-1_00496 FINAL SINGLE POINT ENERGY -248.230593831858 Magnitude (Debye) : 3.75771 C 1.052327 -0.092162 1.242690 H 1.684577 -0.935536 1.133890 H 0.706337 -0.029894 2.242081 H 1.619258 0.857854 1.017699 C -0.126728 -0.172807 0.397939 O -0.189773 0.191074 -0.747147 N -1.196388 -0.693994 1.050848 H -1.094366 -1.090328 1.966634 C -2.428045 -0.739597 0.269982 H -2.494714 -1.750437 -0.097642 H -3.275073 -0.506482 0.879731 H -2.272516 -0.034969 -0.576877 NMA-30water-NPT-pos-1_00497 FINAL SINGLE POINT ENERGY -248.227818286392 Magnitude (Debye) : 3.69409 C 1.060669 -0.094121 1.243971 H 1.647750 -0.943331 1.093528 H 0.679442 -0.022508 2.231208 H 1.620806 0.868210 1.016653 C -0.126079 -0.167063 0.397682 O -0.187975 0.180078 -0.743198 N -1.188173 -0.701185 1.051041 H -1.128858 -1.078850 1.987745 C -2.433353 -0.746806 0.269752 H -2.501089 -1.735787 -0.124388 H -3.279296 -0.515797 0.884642 H -2.288980 -0.003699 -0.560204 NMA-30water-NPT-pos-1_00498 FINAL SINGLE POINT ENERGY -248.226521616785 Magnitude (Debye) : 3.64775 C 1.069606 -0.093957 1.245327 H 1.622110 -0.962934 1.052587 H 0.654912 -0.015632 2.232180 H 1.618437 0.865989 1.017180 C -0.126201 -0.162338 0.398853 O -0.186022 0.169649 -0.740852 N -1.180286 -0.708087 1.050857 H -1.164127 -1.066410 2.007478 C -2.437864 -0.753587 0.269177 H -2.511095 -1.728390 -0.156315 H -3.288051 -0.523157 0.892632 H -2.310330 0.021009 -0.536410 NMA-30water-NPT-pos-1_00499 FINAL SINGLE POINT ENERGY -248.226079130512 Magnitude (Debye) : 3.62507 C 1.078699 -0.091818 1.246914 H 1.607283 -0.992467 1.012812 H 0.636055 -0.010430 2.241370 H 1.613670 0.851967 1.019258 C -0.126947 -0.158737 0.401844 O -0.183956 0.159877 -0.740386 N -1.173103 -0.714902 1.050444 H -1.198520 -1.051352 2.022337 C -2.441596 -0.759628 0.268438 H -2.524091 -1.728051 -0.192849 H -3.298913 -0.530031 0.902648 H -2.335897 0.038306 -0.506048 NMA-30water-NPT-pos-1_00500 FINAL SINGLE POINT ENERGY -248.224398616001 Magnitude (Debye) : 3.63128 C 1.087604 -0.088536 1.248921 H 1.599567 -1.024808 0.977135 H 0.626458 -0.008091 2.253802 H 1.609535 0.829979 1.022152 C -0.128157 -0.156255 0.406755 O -0.181816 0.150779 -0.741858 N -1.166987 -0.721803 1.049898 H -1.230290 -1.032694 2.030036 C -2.444697 -0.764987 0.267753 H -2.539118 -1.731461 -0.231797 H -3.308779 -0.538209 0.913110 H -2.364557 0.049052 -0.471364 NMA-30water-NPT-pos-1_00501 FINAL SINGLE POINT ENERGY -248.221229703637 Magnitude (Debye) : 3.66790 C 1.095945 -0.085277 1.251488 H 1.594924 -1.051847 0.948794 H 0.628923 -0.009506 2.265258 H 1.610309 0.806591 1.024438 C -0.129657 -0.154790 0.413376 O -0.179630 0.142301 -0.745102 N -1.162265 -0.728901 1.049210 H -1.257865 -1.010333 2.030308 C -2.447366 -0.769994 0.267330 H -2.554999 -1.733954 -0.269983 H -3.314943 -0.549419 0.922666 H -2.394923 0.055730 -0.435874 NMA-30water-NPT-pos-1_00502 FINAL SINGLE POINT ENERGY -248.218906047240 Magnitude (Debye) : 3.73173 C 1.103320 -0.083146 1.254680 H 1.590633 -1.067594 0.930329 H 0.644859 -0.015098 2.273298 H 1.620493 0.789286 1.024373 C -0.131285 -0.154172 0.421237 O -0.177411 0.134348 -0.749763 N -1.159187 -0.736243 1.048255 H -1.280131 -0.984964 2.025140 C -2.449779 -0.775070 0.267338 H -2.570491 -1.731445 -0.304245 H -3.315799 -0.565043 0.930691 H -2.425600 0.061877 -0.403565 NMA-30water-NPT-pos-1_00503 FINAL SINGLE POINT ENERGY -248.219832474003 Magnitude (Debye) : 3.81624 C 1.109477 -0.082805 1.258432 H 1.585562 -1.069147 0.923088 H 0.674125 -0.024806 2.277552 H 1.642673 0.782727 1.020810 C -0.132901 -0.154197 0.429706 O -0.175157 0.126799 -0.755372 N -1.157900 -0.743818 1.046803 H -1.296613 -0.957791 2.018383 C -2.452047 -0.780547 0.267867 H -2.584440 -1.721565 -0.332231 H -3.311078 -0.585968 0.937449 H -2.455406 0.070816 -0.377683 NMA-30water-NPT-pos-1_00504 FINAL SINGLE POINT ENERGY -248.223440309640 Magnitude (Debye) : 3.91258 C 1.114487 -0.084205 1.262480 H 1.580015 -1.056746 0.927065 H 0.715117 -0.038107 2.279693 H 1.675535 0.785648 1.014112 C -0.134406 -0.154662 0.438107 O -0.172847 0.119539 -0.761418 N -1.158435 -0.751586 1.044586 H -1.307433 -0.930061 2.014567 C -2.454183 -0.786500 0.268874 H -2.595888 -1.704049 -0.352862 H -3.301791 -0.612520 0.944010 H -2.483438 0.084057 -0.359505 NMA-30water-NPT-pos-1_00505 FINAL SINGLE POINT ENERGY -248.226752282007 Magnitude (Debye) : 4.00957 C 1.118694 -0.086670 1.266403 H 1.575629 -1.033805 0.940795 H 0.765087 -0.054101 2.283113 H 1.714257 0.791995 1.006015 C -0.135744 -0.155400 0.445821 O -0.170455 0.112470 -0.767417 N -1.160720 -0.759502 1.041420 H -1.313010 -0.902591 2.016938 C -2.456121 -0.792676 0.270191 H -2.604157 -1.680722 -0.366573 H -3.289931 -0.644503 0.951999 H -2.509001 0.100500 -0.347947 NMA-30water-NPT-pos-1_00506 FINAL SINGLE POINT ENERGY -248.227703662331 Magnitude (Debye) : 4.09274 C 1.122472 -0.089202 1.269796 H 1.575355 -1.006948 0.961309 H 0.820769 -0.071642 2.291897 H 1.752848 0.794899 0.998636 C -0.136902 -0.156299 0.452349 O -0.167950 0.105521 -0.772948 N -1.164612 -0.767533 1.037333 H -1.313704 -0.875596 2.025684 C -2.457763 -0.798556 0.271635 H -2.608921 -1.655251 -0.375358 H -3.277932 -0.681322 0.963140 H -2.531529 0.117123 -0.340292 NMA-30water-NPT-pos-1_00507 FINAL SINGLE POINT ENERGY -248.227027999680 Magnitude (Debye) : 4.14720 C 1.126017 -0.090774 1.272473 H 1.583059 -0.985177 0.984501 H 0.879202 -0.089494 2.308872 H 1.786183 0.789538 0.993619 C -0.137899 -0.157310 0.457338 O -0.165307 0.098648 -0.777675 N -1.169914 -0.775641 1.032579 H -1.309727 -0.848982 2.037760 C -2.459040 -0.803521 0.273128 H -2.610207 -1.632470 -0.382451 H -3.267866 -0.722189 0.978607 H -2.550632 0.130498 -0.333388 NMA-30water-NPT-pos-1_00508 FINAL SINGLE POINT ENERGY -248.227286109887 Magnitude (Debye) : 4.16306 C 1.129341 -0.090642 1.274553 H 1.601999 -0.976686 1.006400 H 0.938219 -0.106454 2.333575 H 1.810897 0.773981 0.991791 C -0.138771 -0.158450 0.460564 O -0.162510 0.091821 -0.781337 N -1.176363 -0.783751 1.027525 H -1.301385 -0.822785 2.048490 C -2.459966 -0.807045 0.274749 H -2.608223 -1.617001 -0.391334 H -3.260641 -0.766290 0.998331 H -2.566179 0.138074 -0.324582 NMA-30water-NPT-pos-1_00509 FINAL SINGLE POINT ENERGY -248.229249746742 Magnitude (Debye) : 4.13988 C 1.132485 -0.088743 1.276363 H 1.632276 -0.984000 1.024885 H 0.996208 -0.121403 2.361929 H 1.825665 0.749088 0.993076 C -0.139555 -0.159797 0.461918 O -0.159550 0.085029 -0.783750 N -1.183623 -0.791740 1.022513 H -1.289345 -0.797412 2.053622 C -2.460681 -0.808903 0.276657 H -2.603056 -1.611395 -0.404167 H -3.255692 -0.812801 1.020689 H -2.578368 0.138827 -0.312208 NMA-30water-NPT-pos-1_00510 FINAL SINGLE POINT ENERGY -248.230502706830 Magnitude (Debye) : 4.08612 C 1.135655 -0.085809 1.278277 H 1.669723 -1.002345 1.040057 H 1.051515 -0.133345 2.388037 H 1.831358 0.718258 0.996465 C -0.140280 -0.161478 0.461388 O -0.156427 0.078272 -0.784802 N -1.191299 -0.799453 1.017773 H -1.274724 -0.773606 2.050741 C -2.461434 -0.809301 0.278976 H -2.594477 -1.614925 -0.420565 H -3.251394 -0.860787 1.042855 H -2.587759 0.133473 -0.295784 NMA-30water-NPT-pos-1_00511 FINAL SINGLE POINT ENERGY -248.228838500952 Magnitude (Debye) : 4.01443 C 1.139093 -0.083027 1.280636 H 1.707838 -1.023415 1.052933 H 1.102167 -0.141480 2.406518 H 1.831094 0.687104 1.000034 C -0.140961 -0.163648 0.459059 O -0.153139 0.071565 -0.784470 N -1.198967 -0.806727 1.013387 H -1.258996 -0.752237 2.039909 C -2.462518 -0.808841 0.281753 H -2.582085 -1.624089 -0.437861 H -3.245895 -0.909129 1.061628 H -2.595275 0.124424 -0.276035 NMA-30water-NPT-pos-1_00512 FINAL SINGLE POINT ENERGY -248.225055540128 Magnitude (Debye) : 3.93657 C 1.142893 -0.081595 1.283713 H 1.740511 -1.039829 1.064251 H 1.145999 -0.145262 2.414030 H 1.829720 0.662557 1.001185 C -0.141603 -0.166477 0.455122 O -0.149686 0.064940 -0.782821 N -1.206205 -0.813413 1.009284 H -1.243776 -0.734071 2.023703 C -2.464170 -0.808346 0.284984 H -2.565651 -1.634322 -0.452556 H -3.237880 -0.956565 1.074307 H -2.602151 0.115430 -0.254688 NMA-30water-NPT-pos-1_00513 FINAL SINGLE POINT ENERGY -248.222195016031 Magnitude (Debye) : 3.86106 C 1.147021 -0.082397 1.287614 H 1.763433 -1.046961 1.074151 H 1.180968 -0.144411 2.409875 H 1.831936 0.650693 0.997409 C -0.142200 -0.170134 0.449891 O -0.146063 0.058450 -0.780030 N -1.212612 -0.819388 1.005270 H -1.230579 -0.719575 2.006643 C -2.466507 -0.808641 0.288649 H -2.545349 -1.641584 -0.461790 H -3.227033 -1.001851 1.079319 H -2.609776 0.110696 -0.233904 NMA-30water-NPT-pos-1_00514 FINAL SINGLE POINT ENERGY -248.222324008837 Magnitude (Debye) : 3.79346 C 1.151499 -0.085755 1.292164 H 1.774408 -1.043038 1.082281 H 1.205456 -0.138870 2.396154 H 1.839427 0.653783 0.987523 C -0.142743 -0.174778 0.443808 O -0.142266 0.052162 -0.776370 N -1.217844 -0.824556 1.001118 H -1.220586 -0.708881 1.993756 C -2.469516 -0.810333 0.292670 H -2.521796 -1.643201 -0.464153 H -3.214203 -1.043970 1.076534 H -2.619397 0.113325 -0.215336 NMA-30water-NPT-pos-1_00515 FINAL SINGLE POINT ENERGY -248.224351896816 Magnitude (Debye) : 3.73758 C 1.156509 -0.091350 1.296834 H 1.773345 -1.028896 1.087957 H 1.218494 -0.128728 2.377680 H 1.849554 0.669049 0.972412 C -0.143216 -0.180545 0.437429 O -0.138290 0.046158 -0.772212 N -1.221627 -0.828843 0.996717 H -1.214549 -0.701956 1.988457 C -2.473080 -0.813637 0.296866 H -2.495955 -1.638171 -0.459979 H -3.201351 -1.082342 1.067328 H -2.631796 0.123760 -0.199245 NMA-30water-NPT-pos-1_00516 FINAL SINGLE POINT ENERGY -248.225674338408 Magnitude (Debye) : 3.69623 C 1.162225 -0.098392 1.300837 H 1.762308 -1.007953 1.090244 H 1.219861 -0.114126 2.361320 H 1.857178 0.690523 0.954505 C -0.143590 -0.187543 0.431386 O -0.134135 0.040522 -0.767988 N -1.223774 -0.832177 0.992187 H -1.212820 -0.698874 1.990852 C -2.477006 -0.818329 0.300966 H -2.468979 -1.627209 -0.451363 H -3.191249 -1.116938 1.054324 H -2.647124 0.139413 -0.184380 NMA-30water-NPT-pos-1_00517 FINAL SINGLE POINT ENERGY -248.225216314605 Magnitude (Debye) : 3.67174 C 1.168583 -0.105854 1.303387 H 1.745589 -0.986312 1.088005 H 1.209952 -0.095194 2.354003 H 1.857466 0.711935 0.936622 C -0.143826 -0.195830 0.426307 O -0.129807 0.035333 -0.764142 N -1.224196 -0.834496 0.987867 H -1.215404 -0.699907 1.997889 C -2.481071 -0.823858 0.304709 H -2.442034 -1.612598 -0.441947 H -3.186816 -1.148226 1.040727 H -2.665007 0.155856 -0.168722 NMA-30water-NPT-pos-1_00518 FINAL SINGLE POINT ENERGY -248.224531682459 Magnitude (Debye) : 3.66624 C 1.175214 -0.112654 1.304047 H 1.729233 -0.972168 1.080064 H 1.189530 -0.072163 2.359287 H 1.847443 0.728469 0.921121 C -0.143865 -0.205410 0.422730 O -0.125315 0.030649 -0.761067 N -1.222915 -0.835762 0.984191 H -1.221948 -0.705366 2.005145 C -2.485080 -0.829558 0.307973 H -2.416132 -1.597618 -0.436287 H -3.190127 -1.176848 1.029244 H -2.684797 0.168596 -0.150425 NMA-30water-NPT-pos-1_00519 FINAL SINGLE POINT ENERGY -248.225939431566 Magnitude (Debye) : 3.68152 C 1.181583 -0.117898 1.302933 H 1.719087 -0.973081 1.065796 H 1.159717 -0.045784 2.374801 H 1.826305 0.737351 0.909506 C -0.143620 -0.216217 0.421012 O -0.120676 0.026501 -0.759047 N -1.220085 -0.835989 0.981553 H -1.231737 -0.715393 2.008829 C -2.488940 -0.834900 0.310804 H -2.392089 -1.585343 -0.438566 H -3.201442 -1.203159 1.021011 H -2.705791 0.174372 -0.128408 NMA-30water-NPT-pos-1_00520 FINAL SINGLE POINT ENERGY -248.229406923765 Magnitude (Debye) : 3.71939 C 1.187233 -0.121242 1.300544 H 1.717660 -0.991310 1.046225 H 1.122292 -0.017695 2.393401 H 1.795310 0.737987 0.902232 C -0.142973 -0.228116 0.421265 O -0.115908 0.022886 -0.758219 N -1.215974 -0.835249 0.980205 H -1.243769 -0.729855 2.007034 C -2.492665 -0.839683 0.313340 H -2.370675 -1.577113 -0.450913 H -3.218894 -1.226956 1.015264 H -2.727388 0.171771 -0.102544 NMA-30water-NPT-pos-1_00521 FINAL SINGLE POINT ENERGY -248.231886136620 Magnitude (Debye) : 3.78165 C 1.191894 -0.123093 1.297417 H 1.722877 -1.021674 1.024504 H 1.079781 0.009767 2.406918 H 1.757602 0.732114 0.898559 C -0.141771 -0.240909 0.423355 O -0.111038 0.019760 -0.758563 N -1.210952 -0.833674 0.980219 H -1.256897 -0.748358 2.000229 C -2.496316 -0.844100 0.315672 H -2.352838 -1.571750 -0.472394 H -3.239111 -1.247651 1.009976 H -2.749198 0.161417 -0.073618 NMA-30water-NPT-pos-1_00522 FINAL SINGLE POINT ENERGY -248.230884091096 Magnitude (Debye) : 3.86915 C 1.195349 -0.124389 1.293965 H 1.730295 -1.054855 1.004835 H 1.035108 0.034138 2.409162 H 1.717906 0.723856 0.896503 C -0.139839 -0.254353 0.426937 O -0.106098 0.017046 -0.759927 N -1.205441 -0.831430 0.981481 H -1.269999 -0.770342 1.991121 C -2.499911 -0.848635 0.317792 H -2.339715 -1.566260 -0.499533 H -3.258344 -1.264731 1.002971 H -2.771122 0.145896 -0.043155 NMA-30water-NPT-pos-1_00523 FINAL SINGLE POINT ENERGY -248.227404325161 Magnitude (Debye) : 3.97964 C 1.197310 -0.126190 1.290475 H 1.735899 -1.082071 0.990926 H 0.991104 0.053351 2.397087 H 1.681687 0.719056 0.893163 C -0.137001 -0.268174 0.431526 O -0.101128 0.014644 -0.762069 N -1.199884 -0.828703 0.983739 H -1.282111 -0.795236 1.983816 C -2.503378 -0.853860 0.319622 H -2.332351 -1.557361 -0.527879 H -3.273479 -1.278173 0.992809 H -2.793365 0.129277 -0.013096 NMA-30water-NPT-pos-1_00524 FINAL SINGLE POINT ENERGY -248.224628215668 Magnitude (Debye) : 4.10648 C 1.197493 -0.129320 1.287072 H 1.737302 -1.097380 0.985209 H 0.950107 0.066042 2.370924 H 1.653473 0.722948 0.885840 C -0.133105 -0.282097 0.436576 O -0.096174 0.012437 -0.764707 N -1.194703 -0.825668 0.986714 H -1.292438 -0.822622 1.982157 C -2.506564 -0.860225 0.321052 H -2.331385 -1.542691 -0.553488 H -3.282663 -1.288669 0.979229 H -2.816260 0.116006 0.014715 NMA-30water-NPT-pos-1_00525 FINAL SINGLE POINT ENERGY -248.224196296520 Magnitude (Debye) : 4.23854 C 1.195792 -0.134073 1.283607 H 1.733860 -1.098107 0.988742 H 0.913665 0.071738 2.334026 H 1.635023 0.736828 0.873676 C -0.128044 -0.295852 0.441532 O -0.091286 0.010304 -0.767561 N -1.190284 -0.822481 0.990245 H -1.300221 -0.852213 1.987722 C -2.509273 -0.867878 0.321959 H -2.336839 -1.521342 -0.573826 H -3.285561 -1.297644 0.963204 H -2.839836 0.109212 0.039133 NMA-30water-NPT-pos-1_00526 FINAL SINGLE POINT ENERGY -248.224377854314 Magnitude (Debye) : 4.36075 C 1.192334 -0.140117 1.279608 H 1.726587 -1.084804 1.001305 H 0.882269 0.070983 2.292646 H 1.625022 0.756791 0.858308 C -0.121783 -0.309196 0.445863 O -0.086514 0.008122 -0.770370 N -1.186958 -0.819282 0.994352 H -1.304603 -0.883648 1.998865 C -2.511324 -0.876556 0.322220 H -2.348056 -1.493932 -0.588192 H -3.283294 -1.307102 0.946740 H -2.863370 0.109324 0.060071 NMA-30water-NPT-pos-1_00527 FINAL SINGLE POINT ENERGY -248.222922582221 Magnitude (Debye) : 4.45659 C 1.187360 -0.146683 1.274436 H 1.718228 -1.061380 1.021475 H 0.855258 0.065305 2.255158 H 1.620551 0.776080 0.842829 C -0.114387 -0.321929 0.449075 O -0.081908 0.005770 -0.772902 N -1.184976 -0.816206 0.999176 H -1.304706 -0.916286 2.011612 C -2.512589 -0.885631 0.321773 H -2.363745 -1.462448 -0.597878 H -3.278022 -1.319286 0.932397 H -2.885354 0.114062 0.078348 NMA-30water-NPT-pos-1_00528 FINAL SINGLE POINT ENERGY -248.220180967945 Magnitude (Debye) : 4.51087 C 1.181048 -0.152790 1.267570 H 1.713350 -1.035136 1.046787 H 0.831261 0.056783 2.229898 H 1.618708 0.788375 0.830262 C -0.106039 -0.333911 0.450737 O -0.077509 0.003135 -0.774956 N -1.184477 -0.813375 1.004844 H -1.299887 -0.949202 2.021597 C -2.513028 -0.894296 0.320700 H -2.382134 -1.429862 -0.605965 H -3.272076 -1.336134 0.922524 H -2.903953 0.119753 0.095210 NMA-30water-NPT-pos-1_00529 FINAL SINGLE POINT ENERGY -248.219294211247 Magnitude (Debye) : 4.51401 C 1.173398 -0.157444 1.258916 H 1.717694 -1.015416 1.074379 H 0.809407 0.047145 2.221667 H 1.617404 0.789672 0.822686 C -0.097048 -0.345075 0.450498 O -0.073352 0.000119 -0.776369 N -1.185462 -0.810884 1.011354 H -1.289978 -0.981436 2.025702 C -2.512710 -0.901815 0.319265 H -2.401279 -1.399420 -0.616482 H -3.266837 -1.358647 0.918345 H -2.917626 0.122890 0.111875 NMA-30water-NPT-pos-1_00530 FINAL SINGLE POINT ENERGY -248.222506825560 Magnitude (Debye) : 4.46522 C 1.164326 -0.159974 1.248909 H 1.735596 -1.009277 1.102262 H 0.790450 0.037032 2.229264 H 1.615604 0.778827 0.820968 C -0.087840 -0.355427 0.448123 O -0.069464 -0.003359 -0.777030 N -1.187795 -0.808779 1.018518 H -1.275358 -1.012289 2.022926 C -2.511813 -0.907725 0.317838 H -2.419442 -1.373621 -0.632696 H -3.261995 -1.386467 0.919372 H -2.925544 0.121140 0.129287 NMA-30water-NPT-pos-1_00531 FINAL SINGLE POINT ENERGY -248.227638565986 Magnitude (Debye) : 4.37420 C 1.153967 -0.160478 1.238345 H 1.766372 -1.016352 1.130069 H 0.776518 0.026160 2.246579 H 1.613412 0.757592 0.824704 C -0.078925 -0.365048 0.443524 O -0.065862 -0.007350 -0.776904 N -1.191219 -0.807046 1.025956 H -1.256869 -1.041579 2.014593 C -2.510572 -0.911939 0.316725 H -2.435348 -1.353367 -0.655199 H -3.255754 -1.417966 0.923573 H -2.927764 0.113787 0.148014 NMA-30water-NPT-pos-1_00532 FINAL SINGLE POINT ENERGY -248.230229518394 Magnitude (Debye) : 4.25893 C 1.142810 -0.159841 1.228170 H 1.803853 -1.029279 1.158057 H 0.769804 0.014053 2.265933 H 1.612158 0.730482 0.832234 C -0.070859 -0.374076 0.436783 O -0.062555 -0.011872 -0.776052 N -1.195395 -0.805604 1.033138 H -1.235613 -1.069772 2.003950 C -2.509193 -0.914718 0.316043 H -2.448175 -1.337925 -0.681301 H -3.245815 -1.450801 0.928173 H -2.925242 0.101842 0.168224 NMA-30water-NPT-pos-1_00533 FINAL SINGLE POINT ENERGY -248.229067920707 Magnitude (Debye) : 4.13956 C 1.131485 -0.159270 1.219341 H 1.839868 -1.039206 1.185740 H 0.771504 0.000593 2.280780 H 1.614256 0.704119 0.840918 C -0.064186 -0.382687 0.428169 O -0.059549 -0.016909 -0.774649 N -1.199954 -0.804333 1.039491 H -1.212686 -1.097824 1.994934 C -2.507785 -0.916536 0.315743 H -2.457368 -1.325681 -0.706306 H -3.230419 -1.482606 0.930569 H -2.919764 0.087902 0.189722 NMA-30water-NPT-pos-1_00534 FINAL SINGLE POINT ENERGY -248.226857121716 Magnitude (Debye) : 4.03220 C 1.120570 -0.159821 1.212658 H 1.867549 -1.039859 1.211717 H 0.781486 -0.013854 2.286949 H 1.622348 0.685305 0.847966 C -0.059372 -0.391064 0.418120 O -0.056850 -0.022412 -0.772976 N -1.204538 -0.803116 1.044561 H -1.189008 -1.126623 1.990199 C -2.506336 -0.917933 0.315704 H -2.462499 -1.314989 -0.725521 H -3.208985 -1.511542 0.928978 H -2.913692 0.075644 0.212064 NMA-30water-NPT-pos-1_00535 FINAL SINGLE POINT ENERGY -248.226399360970 Magnitude (Debye) : 3.94562 C 1.110600 -0.162069 1.208586 H 1.882616 -1.028473 1.234199 H 0.798376 -0.028484 2.283035 H 1.637548 0.677898 0.851761 C -0.056748 -0.399374 0.407215 O -0.054470 -0.028302 -0.771403 N -1.208824 -0.801898 1.048142 H -1.165376 -1.156279 1.989472 C -2.504729 -0.919352 0.315815 H -2.463232 -1.304643 -0.735707 H -3.182323 -1.536639 0.922756 H -2.909466 0.068705 0.234750 NMA-30water-NPT-pos-1_00536 FINAL SINGLE POINT ENERGY -248.227549678282 Magnitude (Debye) : 3.88243 C 1.102147 -0.165976 1.207130 H 1.883586 -1.005459 1.251508 H 0.819781 -0.042137 2.270537 H 1.657953 0.680790 0.852676 C -0.056478 -0.407745 0.396118 O -0.052430 -0.034483 -0.770349 N -1.212533 -0.800708 1.050287 H -1.142644 -1.185850 1.989641 C -2.502808 -0.920989 0.315996 H -2.459330 -1.294017 -0.735737 H -3.152562 -1.557978 0.912483 H -2.908898 0.069109 0.257411 NMA-30water-NPT-pos-1_00537 FINAL SINGLE POINT ENERGY -248.227993121915 Magnitude (Debye) : 3.84098 C 1.095742 -0.171019 1.207866 H 1.871880 -0.974135 1.262378 H 0.842538 -0.053373 2.253867 H 1.679119 0.689162 0.852492 C -0.058557 -0.416250 0.385508 O -0.050753 -0.040852 -0.770231 N -1.215432 -0.799629 1.051192 H -1.121794 -1.213745 1.986501 C -2.500441 -0.922698 0.316227 H -2.450655 -1.283054 -0.726769 H -3.122814 -1.576662 0.899801 H -2.912612 0.076096 0.279841 NMA-30water-NPT-pos-1_00538 FINAL SINGLE POINT ENERGY -248.226135570474 Magnitude (Debye) : 3.81739 C 1.091659 -0.176420 1.210066 H 1.852134 -0.940776 1.266123 H 0.863128 -0.060619 2.239744 H 1.696019 0.697520 0.853173 C -0.062833 -0.424901 0.376011 O -0.049462 -0.047319 -0.771412 N -1.217351 -0.798747 1.051061 H -1.103798 -1.238460 1.976731 C -2.497564 -0.924039 0.316590 H -2.437164 -1.272209 -0.712143 H -3.096540 -1.594446 0.886935 H -2.920054 0.086334 0.301863 NMA-30water-NPT-pos-1_00539 FINAL SINGLE POINT ENERGY -248.223110840655 Magnitude (Debye) : 3.80687 C 1.089731 -0.181303 1.212936 H 1.832207 -0.914374 1.262685 H 0.878392 -0.062500 2.235149 H 1.704691 0.701811 0.856047 C -0.069045 -0.433635 0.368128 O -0.048577 -0.053820 -0.774152 N -1.218200 -0.798111 1.050014 H -1.089392 -1.259209 1.959114 C -2.494205 -0.924474 0.317303 H -2.418908 -1.262298 -0.696841 H -3.076614 -1.612941 0.875855 H -2.929981 0.095363 0.323180 NMA-30water-NPT-pos-1_00540 FINAL SINGLE POINT ENERGY -248.222526829906 Magnitude (Debye) : 3.80706 C 1.089386 -0.184857 1.215930 H 1.821263 -0.904608 1.252517 H 0.886456 -0.058414 2.243845 H 1.702960 0.700108 0.861585 C -0.076860 -0.442322 0.362191 O -0.048107 -0.060326 -0.778580 N -1.217978 -0.797710 1.048059 H -1.078895 -1.276281 1.934971 C -2.490503 -0.923601 0.318689 H -2.396087 -1.254148 -0.686149 H -3.064413 -1.632629 0.867383 H -2.941042 0.099209 0.343331 NMA-30water-NPT-pos-1_00541 FINAL SINGLE POINT ENERGY -248.226106607212 Magnitude (Debye) : 3.82069 C 1.090029 -0.186688 1.219000 H 1.824646 -0.916876 1.236258 H 0.887285 -0.049047 2.263898 H 1.690623 0.692608 0.869405 C -0.085891 -0.450773 0.358326 O -0.048057 -0.066852 -0.784678 N -1.216771 -0.797470 1.045093 H -1.072120 -1.291102 1.907928 C -2.486677 -0.921323 0.321028 H -2.369216 -1.248026 -0.683570 H -3.059470 -1.652370 0.860832 H -2.952182 0.095438 0.361757 NMA-30water-NPT-pos-1_00542 FINAL SINGLE POINT ENERGY -248.230398713214 Magnitude (Debye) : 3.85642 C 1.091442 -0.187164 1.222503 H 1.839525 -0.948053 1.214701 H 0.882392 -0.036346 2.288846 H 1.669445 0.681519 0.878318 C -0.095701 -0.458747 0.356458 O -0.048428 -0.073451 -0.792290 N -1.214746 -0.797277 1.040972 H -1.068465 -1.305862 1.882908 C -2.482955 -0.917886 0.324364 H -2.339358 -1.243183 -0.689105 H -3.059919 -1.669833 0.854441 H -2.962869 0.083642 0.377905 NMA-30water-NPT-pos-1_00543 FINAL SINGLE POINT ENERGY -248.231147803712 Magnitude (Debye) : 3.92411 C 1.093663 -0.187265 1.226888 H 1.857353 -0.988645 1.189179 H 0.873995 -0.022903 2.311182 H 1.642981 0.670905 0.886402 C -0.105784 -0.465970 0.356324 O -0.049220 -0.080197 -0.801145 N -1.212128 -0.797051 1.035641 H -1.067220 -1.322499 1.864191 C -2.479470 -0.913793 0.328448 H -2.308225 -1.237963 -0.699393 H -3.063345 -1.682523 0.846247 H -2.973227 0.065518 0.391342 NMA-30water-NPT-pos-1_00544 FINAL SINGLE POINT ENERGY -248.228178826727 Magnitude (Debye) : 4.02653 C 1.096639 -0.188130 1.232447 H 1.869631 -1.028358 1.161666 H 0.864266 -0.011234 2.325102 H 1.615842 0.665963 0.891307 C -0.115565 -0.472142 0.357506 O -0.050435 -0.087183 -0.810886 N -1.209178 -0.796833 1.029285 H -1.067968 -1.341397 1.853335 C -2.476233 -0.909655 0.332824 H -2.277987 -1.230446 -0.709606 H -3.067574 -1.688743 0.834839 H -2.984048 0.044589 0.401843 NMA-30water-NPT-pos-1_00545 FINAL SINGLE POINT ENERGY -248.224251916559 Magnitude (Debye) : 4.15427 C 1.100165 -0.190651 1.239209 H 1.870887 -1.059341 1.134419 H 0.854943 -0.003333 2.327599 H 1.592109 0.671009 0.891076 C -0.124415 -0.476961 0.359466 O -0.052074 -0.094499 -0.821109 N -1.206182 -0.796826 1.022370 H -1.070705 -1.360823 1.848560 C -2.473145 -0.906033 0.336982 H -2.250869 -1.219107 -0.715508 H -3.071169 -1.688171 0.819753 H -2.996564 0.025393 0.409424 NMA-30water-NPT-pos-1_00546 FINAL SINGLE POINT ENERGY -248.221723867555 Magnitude (Debye) : 4.28757 C 1.104033 -0.195204 1.246871 H 1.858934 -1.076884 1.109586 H 0.847148 -0.000468 2.318655 H 1.573551 0.686704 0.885278 C -0.131698 -0.480143 0.361591 O -0.054137 -0.102227 -0.831399 N -1.203454 -0.797333 1.015530 H -1.075598 -1.377723 1.846166 C -2.470075 -0.903273 0.340459 H -2.228757 -1.203163 -0.714680 H -3.073666 -1.682030 0.801549 H -3.011796 0.012048 0.414281 NMA-30water-NPT-pos-1_00547 FINAL SINGLE POINT ENERGY -248.220670189913 Magnitude (Debye) : 4.40349 C 1.108126 -0.201574 1.254784 H 1.834431 -1.079336 1.088910 H 0.841278 -0.003089 2.301184 H 1.559271 0.709029 0.875503 C -0.136837 -0.481449 0.363242 O -0.056620 -0.110437 -0.841356 N -1.201311 -0.798635 1.009383 H -1.082655 -1.389160 1.842641 C -2.466949 -0.901378 0.342912 H -2.212922 -1.182651 -0.706973 H -3.075586 -1.672919 0.781651 H -3.029670 0.006645 0.416670 NMA-30water-NPT-pos-1_00548 FINAL SINGLE POINT ENERGY -248.219647490424 Magnitude (Debye) : 4.48125 C 1.112323 -0.209111 1.262063 H 1.800684 -1.068251 1.073438 H 0.836897 -0.010812 2.280762 H 1.547096 0.731302 0.864632 C -0.139405 -0.480717 0.363840 O -0.059514 -0.119181 -0.850616 N -1.200029 -0.800906 1.004393 H -1.091570 -1.393414 1.836109 C -2.463819 -0.899997 0.344164 H -2.203840 -1.158351 -0.694555 H -3.078180 -1.664226 0.761956 H -3.048551 0.008528 0.416846 NMA-30water-NPT-pos-1_00549 FINAL SINGLE POINT ENERGY -248.217509353632 Magnitude (Debye) : 4.50614 C 1.116358 -0.216922 1.267791 H 1.763769 -1.048897 1.063143 H 0.832826 -0.022569 2.264635 H 1.535154 0.747141 0.855656 C -0.139203 -0.477891 0.362945 O -0.062798 -0.128486 -0.858883 N -1.199777 -0.804158 1.000773 H -1.101736 -1.390509 1.826967 C -2.460894 -0.898575 0.344233 H -2.201163 -1.131616 -0.681638 H -3.082784 -1.659112 0.744210 H -3.065650 0.015016 0.415122 NMA-30water-NPT-pos-1_00550 FINAL SINGLE POINT ENERGY -248.215102506770 Magnitude (Debye) : 4.47320 C 1.119713 -0.223956 1.271303 H 1.732406 -1.030519 1.056585 H 0.827687 -0.037114 2.259334 H 1.522591 0.752301 0.850885 C -0.136297 -0.473045 0.360332 O -0.066438 -0.138348 -0.865951 N -1.200576 -0.808233 0.998459 H -1.112329 -1.382235 1.817903 C -2.458512 -0.896595 0.343320 H -2.203872 -1.104081 -0.673644 H -3.089960 -1.659324 0.729360 H -3.078028 0.022858 0.411963 NMA-30water-NPT-pos-1_00551 FINAL SINGLE POINT ENERGY -248.215735456749 Magnitude (Debye) : 4.38937 C 1.121680 -0.229170 1.272442 H 1.716020 -1.024200 1.051280 H 0.820897 -0.053766 2.267476 H 1.509667 0.745312 0.851634 C -0.131012 -0.466387 0.356026 O -0.070380 -0.148724 -0.871720 N -1.202291 -0.812837 0.997130 H -1.122449 -1.371626 1.813198 C -2.457067 -0.893764 0.341700 H -2.210717 -1.077219 -0.675460 H -3.098932 -1.664535 0.717216 H -3.083505 0.029468 0.408033 NMA-30water-NPT-pos-1_00552 FINAL SINGLE POINT ENERGY -248.221243526030 Magnitude (Debye) : 4.27193 C 1.121705 -0.232047 1.271528 H 1.719803 -1.036402 1.045551 H 0.813318 -0.072770 2.286265 H 1.497692 0.727621 0.858088 C -0.123854 -0.458250 0.350290 O -0.074556 -0.159534 -0.876190 N -1.204654 -0.817635 0.996342 H -1.131336 -1.361690 1.816972 C -2.456884 -0.890074 0.339533 H -2.220786 -1.051932 -0.689166 H -3.107787 -1.672667 0.706663 H -3.081151 0.033568 0.404144 NMA-30water-NPT-pos-1_00553 FINAL SINGLE POINT ENERGY -248.227647803476 Magnitude (Debye) : 4.14228 C 1.119743 -0.233105 1.269067 H 1.740756 -1.063360 1.040330 H 0.806850 -0.094863 2.309200 H 1.489004 0.703620 0.869209 C -0.115428 -0.449061 0.343578 O -0.078880 -0.170659 -0.879465 N -1.207319 -0.822383 0.995728 H -1.138589 -1.353759 1.830741 C -2.458112 -0.885746 0.336719 H -2.233777 -1.028465 -0.712765 H -3.114283 -1.680926 0.696221 H -3.071418 0.035384 0.401179 NMA-30water-NPT-pos-1_00554 FINAL SINGLE POINT ENERGY -248.230224299166 Magnitude (Debye) : 4.01766 C 1.116145 -0.233652 1.265586 H 1.770316 -1.094410 1.038177 H 0.803436 -0.120569 2.329169 H 1.486788 0.680245 0.882855 C -0.106357 -0.439305 0.336459 O -0.083260 -0.181959 -0.881734 N -1.209916 -0.827003 0.995136 H -1.144243 -1.346737 1.852050 C -2.460693 -0.881115 0.332947 H -2.249736 -1.006718 -0.741131 H -3.116719 -1.686859 0.684601 H -3.056030 0.036557 0.400008 NMA-30water-NPT-pos-1_00555 FINAL SINGLE POINT ENERGY -248.229567933013 Magnitude (Debye) : 3.90803 C 1.111334 -0.235078 1.261569 H 1.799701 -1.119159 1.041116 H 0.804312 -0.149794 2.340649 H 1.494362 0.665146 0.896521 C -0.097231 -0.429473 0.329541 O -0.087604 -0.193285 -0.883251 N -1.212106 -0.831536 0.994598 H -1.148642 -1.338052 1.875596 C -2.464399 -0.876515 0.327847 H -2.268572 -0.986594 -0.768294 H -3.114474 -1.689042 0.671069 H -3.037608 0.039725 0.401416 NMA-30water-NPT-pos-1_00556 FINAL SINGLE POINT ENERGY -248.229274419829 Magnitude (Debye) : 3.81688 C 1.105743 -0.238281 1.257342 H 1.822542 -1.130871 1.049760 H 0.809732 -0.181823 2.340682 H 1.513618 0.662968 0.908862 C -0.088580 -0.420015 0.323388 O -0.091828 -0.204496 -0.884306 N -1.213621 -0.836033 0.994175 H -1.152237 -1.325277 1.895755 C -2.468888 -0.872171 0.321136 H -2.289771 -0.968132 -0.789385 H -3.108184 -1.687377 0.655606 H -3.018998 0.047658 0.406027 NMA-30water-NPT-pos-1_00557 FINAL SINGLE POINT ENERGY -248.230932370054 Magnitude (Debye) : 3.74530 C 1.099912 -0.243381 1.252942 H 1.835234 -1.126665 1.063442 H 0.818955 -0.215475 2.329171 H 1.543436 0.672234 0.920777 C -0.080854 -0.411314 0.318459 O -0.095864 -0.215473 -0.885188 N -1.214277 -0.840487 0.993840 H -1.155446 -1.307180 1.908657 C -2.473786 -0.868105 0.312696 H -2.312381 -0.951466 -0.801630 H -3.099650 -1.683065 0.638894 H -3.002418 0.062017 0.414208 NMA-30water-NPT-pos-1_00558 FINAL SINGLE POINT ENERGY -248.232906372308 Magnitude (Debye) : 3.69413 C 1.094498 -0.249844 1.248156 H 1.836770 -1.107039 1.080518 H 0.830330 -0.249325 2.308933 H 1.579736 0.686418 0.934684 C -0.074430 -0.403669 0.315068 O -0.099656 -0.226119 -0.886147 N -1.213976 -0.844808 0.993404 H -1.158593 -1.284033 1.913252 C -2.478769 -0.864084 0.302615 H -2.335116 -0.936718 -0.804695 H -3.091452 -1.678220 0.622150 H -2.988827 0.082267 0.425938 NMA-30water-NPT-pos-1_00559 FINAL SINGLE POINT ENERGY -248.232703529763 Magnitude (Debye) : 3.66478 C 1.090104 -0.256801 1.242673 H 1.828848 -1.075724 1.098561 H 0.841476 -0.281932 2.285402 H 1.617151 0.697949 0.952835 C -0.069611 -0.397298 0.313361 O -0.103165 -0.236365 -0.887377 N -1.212705 -0.848842 0.992514 H -1.161891 -1.257452 1.911590 C -2.483612 -0.859686 0.291220 H -2.356508 -0.923920 -0.800743 H -3.086245 -1.675055 0.606769 H -2.977960 0.105588 0.440714 NMA-30water-NPT-pos-1_00560 FINAL SINGLE POINT ENERGY -248.229366139672 Magnitude (Debye) : 3.65937 C 1.087076 -0.263269 1.236234 H 1.816250 -1.039811 1.114530 H 0.849678 -0.312069 2.265435 H 1.650696 0.701223 0.976341 C -0.066626 -0.392349 0.313321 O -0.106357 -0.246162 -0.888996 N -1.210524 -0.852400 0.990676 H -1.165468 -1.229896 1.908319 C -2.488207 -0.854480 0.279086 H -2.375069 -0.912978 -0.794211 H -3.085853 -1.674810 0.593834 H -2.968917 0.127901 0.457560 NMA-30water-NPT-pos-1_00561 FINAL SINGLE POINT ENERGY -248.224831995523 Magnitude (Debye) : 3.67989 C 1.085360 -0.268261 1.228809 H 1.806729 -1.009277 1.125144 H 0.852615 -0.338851 2.254779 H 1.676643 0.693596 1.005085 C -0.065631 -0.388908 0.314791 O -0.109203 -0.255468 -0.891047 N -1.207545 -0.855318 0.987386 H -1.169449 -1.203744 1.908908 C -2.492547 -0.848205 0.266974 H -2.389494 -0.903667 -0.790919 H -3.090595 -1.676958 0.583695 H -2.960815 0.145275 0.475187 NMA-30water-NPT-pos-1_00562 FINAL SINGLE POINT ENERGY -248.223032863795 Magnitude (Debye) : 3.72639 C 1.084601 -0.271009 1.220732 H 1.808540 -0.994132 1.127678 H 0.849181 -0.361724 2.255144 H 1.692888 0.675353 1.037985 C -0.066698 -0.387007 0.317496 O -0.111672 -0.264250 -0.893501 N -1.203912 -0.857541 0.982338 H -1.174075 -1.180134 1.916639 C -2.496673 -0.840851 0.255643 H -2.398903 -0.895642 -0.796086 H -3.099294 -1.679320 0.575886 H -2.953182 0.155011 0.492229 NMA-30water-NPT-pos-1_00563 FINAL SINGLE POINT ENERGY -248.224862202775 Magnitude (Debye) : 3.79551 C 1.084543 -0.271415 1.212666 H 1.824959 -0.998916 1.120887 H 0.839868 -0.380396 2.263326 H 1.699202 0.649468 1.073275 C -0.069811 -0.386633 0.321076 O -0.113735 -0.272472 -0.896279 N -1.199795 -0.859154 0.975592 H -1.179695 -1.158433 1.930313 C -2.500608 -0.832628 0.245590 H -2.403046 -0.888412 -0.811737 H -3.109915 -1.679031 0.569389 H -2.946085 0.156195 0.507476 NMA-30water-NPT-pos-1_00564 FINAL SINGLE POINT ENERGY -248.226310423390 Magnitude (Debye) : 3.88143 C 1.085298 -0.270270 1.205380 H 1.851068 -1.019785 1.105246 H 0.826398 -0.394860 2.273253 H 1.697482 0.621387 1.108795 C -0.074844 -0.387725 0.325104 O -0.115364 -0.280103 -0.899264 N -1.195404 -0.860342 0.967534 H -1.186610 -1.136905 1.944934 C -2.504296 -0.823888 0.236885 H -2.402342 -0.881349 -0.835411 H -3.120360 -1.673694 0.563058 H -2.940139 0.149870 0.520087 NMA-30water-NPT-pos-1_00565 FINAL SINGLE POINT ENERGY -248.224501785445 Magnitude (Debye) : 3.97794 C 1.087100 -0.268907 1.199511 H 1.877435 -1.048100 1.082351 H 0.810982 -0.405459 2.278927 H 1.691665 0.598470 1.142374 C -0.081552 -0.390168 0.329106 O -0.116537 -0.287120 -0.902318 N -1.191003 -0.861302 0.958675 H -1.194892 -1.113899 1.954619 C -2.507576 -0.815041 0.229238 H -2.397699 -0.873756 -0.861451 H -3.129059 -1.662176 0.555994 H -2.936432 0.138929 0.529738 NMA-30water-NPT-pos-1_00566 FINAL SINGLE POINT ENERGY -248.221256867467 Magnitude (Debye) : 4.07856 C 1.089998 -0.268646 1.195422 H 1.895520 -1.075413 1.054215 H 0.795702 -0.412885 2.276327 H 1.686573 0.588223 1.172296 C -0.089560 -0.393780 0.332580 O -0.117240 -0.293513 -0.905291 N -1.186924 -0.862196 0.949472 H -1.204379 -1.088567 1.955208 C -2.510192 -0.806481 0.222198 H -2.390243 -0.864992 -0.883655 H -3.135301 -1.644953 0.547766 H -2.936320 0.127611 0.536654 NMA-30water-NPT-pos-1_00567 FINAL SINGLE POINT ENERGY -248.219929176111 Magnitude (Debye) : 4.17528 C 1.093910 -0.270338 1.193163 H 1.899988 -1.095617 1.022873 H 0.782161 -0.418115 2.264111 H 1.685370 0.594899 1.197537 C -0.098369 -0.398322 0.335016 O -0.117472 -0.299289 -0.908042 N -1.183558 -0.863140 0.940230 H -1.214792 -1.060996 1.945591 C -2.511849 -0.798487 0.215341 H -2.381077 -0.854570 -0.897351 H -3.139337 -1.624044 0.538494 H -2.940990 0.120368 0.541387 NMA-30water-NPT-pos-1_00568 FINAL SINGLE POINT ENERGY -248.221154244116 Magnitude (Debye) : 4.25828 C 1.098824 -0.274119 1.192516 H 1.888812 -1.105193 0.990192 H 0.771320 -0.422327 2.243674 H 1.687445 0.616742 1.217511 C -0.107389 -0.403506 0.335936 O -0.117241 -0.304470 -0.910457 N -1.181334 -0.864211 0.931077 H -1.225884 -1.032028 1.928076 C -2.512294 -0.791126 0.208404 H -2.371116 -0.842204 -0.900386 H -3.142246 -1.602573 0.528757 H -2.950817 0.120245 0.544317 NMA-30water-NPT-pos-1_00569 FINAL SINGLE POINT ENERGY -248.222878112186 Magnitude (Debye) : 4.31752 C 1.104780 -0.279496 1.193059 H 1.862938 -1.103151 0.957696 H 0.763403 -0.426832 2.218910 H 1.689128 0.646944 1.231680 C -0.115977 -0.409022 0.334943 O -0.116564 -0.309083 -0.912467 N -1.180683 -0.865458 0.921966 H -1.237567 -1.002915 1.907964 C -2.511408 -0.784217 0.201367 H -2.360978 -0.827816 -0.893435 H -3.145503 -1.583931 0.519340 H -2.964853 0.127614 0.545175 NMA-30water-NPT-pos-1_00570 FINAL SINGLE POINT ENERGY -248.223223869459 Magnitude (Debye) : 4.34432 C 1.111682 -0.285625 1.194246 H 1.826189 -1.091239 0.926275 H 0.757916 -0.432986 2.195549 H 1.686259 0.677239 1.239543 C -0.123514 -0.414569 0.331775 O -0.115453 -0.313152 -0.914067 N -1.181979 -0.866919 0.912761 H -1.249922 -0.974837 1.891890 C -2.509264 -0.777419 0.194486 H -2.350901 -0.811522 -0.879968 H -3.150239 -1.570669 0.510827 H -2.980901 0.140250 0.543013 NMA-30water-NPT-pos-1_00571 FINAL SINGLE POINT ENERGY -248.221977952013 Magnitude (Debye) : 4.33287 C 1.119128 -0.291525 1.195543 H 1.785258 -1.074336 0.895728 H 0.753967 -0.442015 2.179633 H 1.675995 0.700761 1.240832 C -0.129474 -0.419885 0.326366 O -0.113917 -0.316692 -0.915329 N -1.185496 -0.868638 0.903415 H -1.263016 -0.948435 1.884741 C -2.506132 -0.770419 0.188242 H -2.340729 -0.793610 -0.865750 H -3.156550 -1.563588 0.503217 H -2.996192 0.154628 0.536679 NMA-30water-NPT-pos-1_00572 FINAL SINGLE POINT ENERGY -248.220644485612 Magnitude (Debye) : 4.27989 C 1.126376 -0.296213 1.196642 H 1.749009 -1.060172 0.864416 H 0.751020 -0.454734 2.175164 H 1.657300 0.713225 1.235652 C -0.133504 -0.424777 0.318886 O -0.111953 -0.319707 -0.916400 N -1.191371 -0.870656 0.894135 H -1.276597 -0.923699 1.886758 C -2.502425 -0.763057 0.183189 H -2.330067 -0.774480 -0.857360 H -3.163313 -1.561595 0.495817 H -3.008204 0.167432 0.525390 NMA-30water-NPT-pos-1_00573 FINAL SINGLE POINT ENERGY -248.221679309280 Magnitude (Debye) : 4.18702 C 1.132523 -0.298970 1.197564 H 1.725764 -1.056608 0.829965 H 0.749674 -0.471307 2.182169 H 1.630860 0.713244 1.224486 C -0.135468 -0.429148 0.309740 O -0.109545 -0.322194 -0.917502 N -1.199572 -0.872980 0.885371 H -1.290008 -0.900339 1.893544 C -2.498592 -0.755357 0.179685 H -2.318668 -0.754587 -0.859510 H -3.168668 -1.562399 0.487481 H -3.015232 0.176542 0.509071 NMA-30water-NPT-pos-1_00574 FINAL SINGLE POINT ENERGY -248.225143771929 Magnitude (Debye) : 4.06432 C 1.136866 -0.299795 1.198463 H 1.719004 -1.066408 0.791684 H 0.751695 -0.491215 2.196839 H 1.598920 0.702526 1.208130 C -0.135453 -0.433002 0.299536 O -0.106671 -0.324142 -0.918906 N -1.209870 -0.875550 0.877605 H -1.302425 -0.878212 1.898928 C -2.494994 -0.747469 0.177650 H -2.306860 -0.734461 -0.872521 H -3.170810 -1.563525 0.477023 H -3.016656 0.181454 0.488442 NMA-30water-NPT-pos-1_00575 FINAL SINGLE POINT ENERGY -248.227700765947 Magnitude (Debye) : 3.92964 C 1.139105 -0.299599 1.199312 H 1.725880 -1.084778 0.752476 H 0.759225 -0.513443 2.213534 H 1.565118 0.686056 1.187557 C -0.133734 -0.436437 0.288996 O -0.103303 -0.325541 -0.920902 N -1.221843 -0.878240 0.871157 H -1.313203 -0.857441 1.897993 C -2.491837 -0.739596 0.176542 H -2.295596 -0.714775 -0.892254 H -3.168632 -1.563121 0.463573 H -3.013005 0.183336 0.464922 NMA-30water-NPT-pos-1_00576 FINAL SINGLE POINT ENERGY -248.227380797445 Magnitude (Debye) : 3.80195 C 1.139191 -0.299834 1.199882 H 1.740441 -1.103144 0.717475 H 0.773869 -0.536717 2.226953 H 1.533956 0.671573 1.163718 C -0.130713 -0.439623 0.278864 O -0.099414 -0.326386 -0.923760 N -1.234911 -0.880890 0.866100 H -1.322079 -0.838292 1.888743 C -2.489184 -0.731949 0.175567 H -2.286058 -0.696337 -0.912544 H -3.162088 -1.560370 0.446774 H -3.005825 0.184760 0.440419 NMA-30water-NPT-pos-1_00577 FINAL SINGLE POINT ENERGY -248.226210272234 Magnitude (Debye) : 3.69474 C 1.137184 -0.301858 1.199875 H 1.757219 -1.113961 0.691386 H 0.796187 -0.559727 2.233449 H 1.509476 0.666977 1.137386 C -0.126849 -0.442765 0.269802 O -0.094989 -0.326679 -0.927691 N -1.248409 -0.883342 0.862263 H -1.329217 -0.820955 1.872617 C -2.487018 -0.724700 0.173923 H -2.279173 -0.679958 -0.927900 H -3.152278 -1.555569 0.426828 H -2.997293 0.189018 0.416989 NMA-30water-NPT-pos-1_00578 FINAL SINGLE POINT ENERGY -248.226695572681 Magnitude (Debye) : 3.61451 C 1.133304 -0.306381 1.198993 H 1.772578 -1.112635 0.677104 H 0.825592 -0.581328 2.231594 H 1.493415 0.675723 1.109325 C -0.122598 -0.446071 0.262309 O -0.090023 -0.326439 -0.932807 N -1.261653 -0.885476 0.859269 H -1.335115 -0.805381 1.854179 C -2.485314 -0.717913 0.170978 H -2.275346 -0.666278 -0.935004 H -3.141278 -1.549936 0.404413 H -2.989512 0.198924 0.396393 NMA-30water-NPT-pos-1_00579 FINAL SINGLE POINT ENERGY -248.228794923785 Magnitude (Debye) : 3.56341 C 1.127976 -0.313229 1.196905 H 1.784789 -1.097592 0.675461 H 0.860479 -0.600732 2.222330 H 1.484475 0.694208 1.080775 C -0.118378 -0.449717 0.256665 O -0.084529 -0.325695 -0.939098 N -1.274002 -0.887220 0.856640 H -1.340421 -0.791223 1.839694 C -2.484111 -0.711491 0.166353 H -2.274386 -0.655648 -0.933176 H -3.131700 -1.545136 0.380512 H -2.983726 0.215485 0.379740 NMA-30water-NPT-pos-1_00580 FINAL SINGLE POINT ENERGY -248.230871818233 Magnitude (Debye) : 3.54199 C 1.121700 -0.321585 1.193241 H 1.793946 -1.069979 0.685271 H 0.898489 -0.617637 2.208803 H 1.479547 0.714393 1.053592 C -0.114545 -0.453839 0.252924 O -0.078529 -0.324486 -0.946420 N -1.284910 -0.888533 0.853981 H -1.345670 -0.778023 1.834261 C -2.483555 -0.705178 0.159959 H -2.275528 -0.648060 -0.924361 H -3.126012 -1.542556 0.356171 H -2.979944 0.237255 0.367381 NMA-30water-NPT-pos-1_00581 FINAL SINGLE POINT ENERGY -248.231519828746 Magnitude (Debye) : 3.54920 C 1.114865 -0.330391 1.187685 H 1.802097 -1.033507 0.703339 H 0.936910 -0.632172 2.195613 H 1.475398 0.728399 1.029806 C -0.111399 -0.458523 0.250933 O -0.072057 -0.322864 -0.954514 N -1.293960 -0.889376 0.851184 H -1.351102 -0.765612 1.838773 C -2.483901 -0.698671 0.152002 H -2.277530 -0.643152 -0.912854 H -3.125803 -1.542556 0.332289 H -2.977242 0.260904 0.359081 NMA-30water-NPT-pos-1_00582 FINAL SINGLE POINT ENERGY -248.230484097749 Magnitude (Debye) : 3.58121 C 1.107618 -0.338623 1.180146 H 1.813375 -0.994132 0.724655 H 0.973198 -0.644562 2.187219 H 1.469552 0.731158 1.011130 C -0.109181 -0.463818 0.250380 O -0.065153 -0.320892 -0.963042 N -1.300884 -0.889691 0.848456 H -1.356667 -0.754364 1.849354 C -2.485451 -0.691756 0.142911 H -2.278871 -0.640285 -0.904512 H -3.131349 -1.544100 0.309514 H -2.974415 0.282511 0.354274 NMA-30water-NPT-pos-1_00583 FINAL SINGLE POINT ENERGY -248.229331340131 Magnitude (Debye) : 3.63231 C 1.099876 -0.345499 1.170868 H 1.833197 -0.958723 0.743406 H 1.005341 -0.654614 2.185851 H 1.460493 0.721044 0.998676 C -0.108075 -0.469742 0.250836 O -0.057865 -0.318639 -0.971619 N -1.305557 -0.889404 0.846127 H -1.362171 -0.745026 1.859855 C -2.488465 -0.684375 0.133193 H -2.278135 -0.638708 -0.904986 H -3.141696 -1.545039 0.288258 H -2.970530 0.298802 0.352263 NMA-30water-NPT-pos-1_00584 FINAL SINGLE POINT ENERGY -248.229909522374 Magnitude (Debye) : 3.69615 C 1.091567 -0.350725 1.160353 H 1.865357 -0.932199 0.755197 H 1.031892 -0.661511 2.190334 H 1.447681 0.699772 0.992827 C -0.108206 -0.476295 0.251802 O -0.050251 -0.316177 -0.979859 N -1.307987 -0.888447 0.844432 H -1.367419 -0.738337 1.864926 C -2.493040 -0.676608 0.123202 H -2.274541 -0.637751 -0.917180 H -3.155149 -1.542878 0.268774 H -2.965217 0.307898 0.352340 NMA-30water-NPT-pos-1_00585 FINAL SINGLE POINT ENERGY -248.231168021921 Magnitude (Debye) : 3.76793 C 1.082946 -0.354667 1.149147 H 1.908353 -0.914998 0.759031 H 1.051756 -0.664155 2.196823 H 1.431608 0.672191 0.993185 C -0.109633 -0.483459 0.252751 O -0.042377 -0.313584 -0.987399 N -1.308303 -0.886779 0.843385 H -1.372283 -0.734725 1.861861 C -2.499049 -0.668640 0.112983 H -2.268343 -0.636905 -0.939575 H -3.169898 -1.535593 0.251224 H -2.958761 0.309673 0.353888 NMA-30water-NPT-pos-1_00586 FINAL SINGLE POINT ENERGY -248.230517953663 Magnitude (Debye) : 3.84435 C 1.074633 -0.358206 1.137713 H 1.955213 -0.903864 0.756808 H 1.064062 -0.661793 2.200736 H 1.413789 0.645822 0.998616 C -0.112345 -0.491198 0.253173 O -0.034320 -0.310938 -0.993928 N -1.306739 -0.884402 0.842755 H -1.376738 -0.734184 1.851203 C -2.506140 -0.660718 0.102314 H -2.260756 -0.635756 -0.967030 H -3.184518 -1.522209 0.235749 H -2.952092 0.305818 0.356481 NMA-30water-NPT-pos-1_00587 FINAL SINGLE POINT ENERGY -248.227773912210 Magnitude (Debye) : 3.92337 C 1.067332 -0.362337 1.126427 H 1.997173 -0.894772 0.751202 H 1.068191 -0.654440 2.198531 H 1.396336 0.629315 1.007547 C -0.116249 -0.499449 0.252612 O -0.026167 -0.308321 -0.999208 N -1.303622 -0.881369 0.842102 H -1.380884 -0.736264 1.836568 C -2.513806 -0.653122 0.090881 H -2.253458 -0.633881 -0.993294 H -3.198290 -1.503066 0.222500 H -2.946618 0.299560 0.359953 NMA-30water-NPT-pos-1_00588 FINAL SINGLE POINT ENERGY -248.225446125931 Magnitude (Debye) : 4.00424 C 1.061629 -0.367731 1.115545 H 2.027045 -0.884784 0.744289 H 1.063874 -0.642983 2.188698 H 1.380817 0.629024 1.018533 C -0.121161 -0.508110 0.250709 O -0.018014 -0.305815 -1.003090 N -1.299343 -0.877772 0.840861 H -1.384928 -0.740248 1.823547 C -2.521479 -0.646092 0.078452 H -2.248044 -0.630841 -1.013236 H -3.211308 -1.479799 0.211660 H -2.943842 0.294852 0.364342 NMA-30water-NPT-pos-1_00589 FINAL SINGLE POINT ENERGY -248.225367894913 Magnitude (Debye) : 4.08625 C 1.057966 -0.374413 1.105149 H 2.040485 -0.872394 0.737245 H 1.051249 -0.629047 2.172082 H 1.367023 0.645286 1.030660 C -0.126806 -0.517037 0.247226 O -0.009957 -0.303490 -1.005515 N -1.294338 -0.873715 0.838518 H -1.389058 -0.745495 1.817367 C -2.528628 -0.639735 0.064976 H -2.245652 -0.626226 -1.023985 H -3.224357 -1.455013 0.203435 H -2.944762 0.294996 0.369616 NMA-30water-NPT-pos-1_00590 FINAL SINGLE POINT ENERGY -248.226761193441 Magnitude (Debye) : 4.16575 C 1.056606 -0.381767 1.095153 H 2.036177 -0.857385 0.730437 H 1.030850 -0.614738 2.151720 H 1.353043 0.672164 1.043354 C -0.132827 -0.526044 0.242064 O -0.002095 -0.301409 -1.006529 N -1.289080 -0.869278 0.834822 H -1.393199 -0.751810 1.819968 C -2.534858 -0.633955 0.050645 H -2.246762 -0.619725 -1.025318 H -3.238503 -1.431612 0.198002 H -2.949319 0.301246 0.375288 NMA-30water-NPT-pos-1_00591 FINAL SINGLE POINT ENERGY -248.227538481221 Magnitude (Debye) : 4.23474 C 1.057516 -0.388865 1.085399 H 2.015972 -0.840777 0.723453 H 1.003521 -0.602301 2.132062 H 1.336604 0.701004 1.055962 C -0.138801 -0.534925 0.235264 O 0.005479 -0.299612 -1.006272 N -1.284071 -0.864512 0.829877 H -1.396835 -0.759520 1.828705 C -2.539992 -0.628491 0.035920 H -2.251083 -0.611165 -1.019726 H -3.254444 -1.411899 0.195405 H -2.956315 0.312365 0.380215 NMA-30water-NPT-pos-1_00592 FINAL SINGLE POINT ENERGY -248.226167904753 Magnitude (Debye) : 4.28273 C 1.060253 -0.394780 1.075814 H 1.985274 -0.824957 0.714966 H 0.970335 -0.593696 2.117370 H 1.316216 0.724057 1.067621 C -0.144282 -0.543473 0.226999 O 0.012684 -0.298123 -1.004978 N -1.279811 -0.859452 0.824023 H -1.399138 -0.769139 1.838001 C -2.544089 -0.623040 0.021507 H -2.257566 -0.600525 -1.012158 H -3.271855 -1.396809 0.195400 H -2.963876 0.325462 0.382815 NMA-30water-NPT-pos-1_00593 FINAL SINGLE POINT ENERGY -248.223069099385 Magnitude (Debye) : 4.30010 C 1.063929 -0.398740 1.066585 H 1.953140 -0.813724 0.702603 H 0.932674 -0.590228 2.109674 H 1.291512 0.736137 1.077399 C -0.148847 -0.551506 0.217553 O 0.019456 -0.296939 -1.002957 N -1.276749 -0.854142 0.817619 H -1.399323 -0.780997 1.842240 C -2.547387 -0.617393 0.008238 H -2.264648 -0.587931 -1.008996 H -3.289183 -1.385757 0.197364 H -2.970127 0.337384 0.381556 NMA-30water-NPT-pos-1_00594 FINAL SINGLE POINT ENERGY -248.220944421630 Magnitude (Debye) : 4.28112 C 1.067375 -0.400225 1.058211 H 1.930409 -0.811533 0.683424 H 0.892485 -0.592431 2.107654 H 1.263148 0.734956 1.084470 C -0.152144 -0.558889 0.207308 O 0.025748 -0.296033 -1.000577 N -1.275234 -0.848632 0.810882 H -1.396954 -0.795093 1.837878 C -2.550169 -0.611481 -0.003158 H -2.270922 -0.573651 -1.015717 H -3.304096 -1.377195 0.200332 H -2.973709 0.345864 0.375407 NMA-30water-NPT-pos-1_00595 FINAL SINGLE POINT ENERGY -248.222053476501 Magnitude (Debye) : 4.22759 C 1.069613 -0.399137 1.051263 H 1.924279 -0.821134 0.655897 H 0.852394 -0.600270 2.107483 H 1.232597 0.721153 1.088246 C -0.153925 -0.565543 0.196716 O 0.031530 -0.295363 -0.998252 N -1.275485 -0.842981 0.803818 H -1.392094 -0.811158 1.824356 C -2.552625 -0.605347 -0.012340 H -2.275965 -0.558160 -1.033980 H -3.314291 -1.369454 0.203193 H -2.974050 0.350115 0.364088 NMA-30water-NPT-pos-1_00596 FINAL SINGLE POINT ENERGY -248.224190458145 Magnitude (Debye) : 4.15153 C 1.070345 -0.396008 1.046029 H 1.933090 -0.841039 0.622225 H 0.815408 -0.613402 2.104830 H 1.201967 0.698451 1.088480 C -0.154072 -0.571452 0.186285 O 0.036786 -0.294873 -0.996418 N -1.277579 -0.837244 0.796209 H -1.385322 -0.828798 1.804229 C -2.554763 -0.599103 -0.019467 H -2.280632 -0.542201 -1.060495 H -3.318217 -1.361429 0.204932 H -2.971429 0.350997 0.348135 NMA-30water-NPT-pos-1_00597 FINAL SINGLE POINT ENERGY -248.223689595143 Magnitude (Debye) : 4.07220 C 1.069861 -0.391951 1.042395 H 1.948207 -0.866065 0.587884 H 0.784371 -0.631330 2.096509 H 1.173733 0.673751 1.085348 C -0.152598 -0.576645 0.176527 O 0.041511 -0.294502 -0.995502 N -1.281454 -0.831455 0.787664 H -1.377616 -0.847690 1.782528 C -2.556433 -0.592888 -0.025064 H -2.286448 -0.526745 -1.088909 H -3.315480 -1.352917 0.204832 H -2.966886 0.350835 0.328806 NMA-30water-NPT-pos-1_00598 FINAL SINGLE POINT ENERGY -248.220974309104 Magnitude (Debye) : 4.00765 C 1.068593 -0.388329 1.040026 H 1.960268 -0.890231 0.558800 H 0.761483 -0.653445 2.081214 H 1.150294 0.656165 1.079442 C -0.149637 -0.581180 0.167914 O 0.045716 -0.294189 -0.995889 N -1.286931 -0.825623 0.777752 H -1.370083 -0.867718 1.764968 C -2.557405 -0.586832 -0.029757 H -2.294737 -0.512831 -1.112787 H -3.306939 -1.344645 0.202598 H -2.961954 0.352824 0.307812 NMA-30water-NPT-pos-1_00599 FINAL SINGLE POINT ENERGY -248.219787720486 Magnitude (Debye) : 3.96726 C 1.066868 -0.386302 1.038525 H 1.962878 -0.908814 0.539333 H 0.748036 -0.679072 2.059640 H 1.133411 0.653601 1.071596 C -0.145420 -0.585109 0.160806 O 0.049423 -0.293880 -0.997879 N -1.293754 -0.819736 0.766219 H -1.363632 -0.888932 1.755015 C -2.557454 -0.580998 -0.034083 H -2.306091 -0.501394 -1.127624 H -3.294503 -1.338035 0.198376 H -2.958180 0.359930 0.286875 NMA-30water-NPT-pos-1_00600 FINAL SINGLE POINT ENERGY -248.221965044502 Magnitude (Debye) : 3.94967 C 1.064898 -0.386365 1.037510 H 1.953221 -0.918941 0.531722 H 0.744304 -0.707549 2.034330 H 1.123835 0.667874 1.062646 C -0.140251 -0.588464 0.155399 O 0.052660 -0.293534 -1.001653 N -1.301611 -0.813789 0.753166 H -1.358837 -0.911232 1.751630 C -2.556456 -0.575325 -0.038378 H -2.320234 -0.493138 -1.131611 H -3.280660 -1.334730 0.192656 H -2.956567 0.373557 0.267259 NMA-30water-NPT-pos-1_00601 FINAL SINGLE POINT ENERGY -248.225506571975 Magnitude (Debye) : 3.94723 C 1.062794 -0.388203 1.036643 H 1.931749 -0.919633 0.536103 H 0.749563 -0.738328 2.009279 H 1.121384 0.693141 1.053416 C -0.134482 -0.591236 0.151686 O 0.055467 -0.293132 -1.007251 N -1.310139 -0.807804 0.739007 H -1.356077 -0.934088 1.749904 C -2.554455 -0.569617 -0.042737 H -2.336104 -0.488463 -1.125778 H -3.267758 -1.335897 0.186077 H -2.957230 0.392707 0.249534 NMA-30water-NPT-pos-1_00602 FINAL SINGLE POINT ENERGY -248.227555648739 Magnitude (Debye) : 3.95251 C 1.060522 -0.390996 1.035678 H 1.902078 -0.911928 0.550453 H 0.762322 -0.770966 1.989081 H 1.125273 0.719686 1.044843 C -0.128491 -0.593375 0.149461 O 0.057882 -0.292673 -1.014564 N -1.318923 -0.801827 0.724267 H -1.355734 -0.956609 1.743926 C -2.551699 -0.563629 -0.047010 H -2.352040 -0.487412 -1.113881 H -3.257279 -1.341555 0.179203 H -2.959491 0.414307 0.233725 NMA-30water-NPT-pos-1_00603 FINAL SINGLE POINT ENERGY -248.227022737105 Magnitude (Debye) : 3.96158 C 1.057826 -0.393809 1.034592 H 1.871155 -0.899111 0.570468 H 0.780786 -0.804839 1.977503 H 1.134380 0.738629 1.038003 C -0.122665 -0.594800 0.148350 O 0.059946 -0.292182 -1.023348 N -1.327510 -0.795909 0.709399 H -1.358235 -0.977867 1.729403 C -2.548600 -0.557190 -0.050872 H -2.366099 -0.489688 -1.101846 H -3.249500 -1.350312 0.172370 H -2.962319 0.434448 0.219645 NMA-30water-NPT-pos-1_00604 FINAL SINGLE POINT ENERGY -248.225310158892 Magnitude (Debye) : 3.97367 C 1.054206 -0.395846 1.033690 H 1.848788 -0.886518 0.589897 H 0.803387 -0.838638 1.975973 H 1.147437 0.744253 1.033997 C -0.117373 -0.595414 0.147865 O 0.061695 -0.291699 -1.033270 N -1.335452 -0.790092 0.694691 H -1.363975 -0.997253 1.704982 C -2.545656 -0.550269 -0.053964 H -2.376534 -0.494781 -1.096218 H -3.243733 -1.359734 0.165704 H -2.964793 0.449707 0.207153 NMA-30water-NPT-pos-1_00605 FINAL SINGLE POINT ENERGY -248.225445150080 Magnitude (Debye) : 3.99103 C 1.049155 -0.396668 1.033511 H 1.844471 -0.879636 0.602518 H 0.828990 -0.870108 1.983001 H 1.163183 0.734508 1.033812 C -0.112950 -0.595131 0.147460 O 0.063159 -0.291281 -1.043946 N -1.342334 -0.784387 0.680243 H -1.373214 -1.014743 1.672570 C -2.543332 -0.542969 -0.056133 H -2.382346 -0.502168 -1.101442 H -3.238921 -1.367112 0.159231 H -2.966382 0.458008 0.196247 NMA-30water-NPT-pos-1_00606 FINAL SINGLE POINT ENERGY -248.227739967410 Magnitude (Debye) : 4.01932 C 1.042647 -0.396463 1.034474 H 1.861311 -0.880438 0.605617 H 0.856701 -0.896432 1.994980 H 1.180555 0.710958 1.038211 C -0.109674 -0.593883 0.146584 O 0.064358 -0.290986 -1.054981 N -1.347799 -0.778769 0.665975 H -1.386021 -1.031048 1.636947 C -2.541959 -0.535478 -0.057632 H -2.383590 -0.511400 -1.117445 H -3.234204 -1.370235 0.152984 H -2.967072 0.459001 0.187050 NMA-30water-NPT-pos-1_00607 FINAL SINGLE POINT ENERGY -248.228724122163 Magnitude (Debye) : 4.06498 C 1.035376 -0.396105 1.036651 H 1.893192 -0.885866 0.601339 H 0.885546 -0.915017 2.007701 H 1.198919 0.678716 1.047660 C -0.107739 -0.591627 0.144721 O 0.065316 -0.290868 -1.066004 N -1.351568 -0.773181 0.651712 H -1.402247 -1.047476 1.604397 C -2.541697 -0.528047 -0.059105 H -2.381224 -0.521974 -1.139768 H -3.229270 -1.367885 0.147089 H -2.967400 0.454108 0.179796 NMA-30water-NPT-pos-1_00608 FINAL SINGLE POINT ENERGY -248.226519109254 Magnitude (Debye) : 4.12933 C 1.028363 -0.396822 1.039865 H 1.929288 -0.890718 0.594099 H 0.914289 -0.924211 2.017675 H 1.218261 0.645962 1.062330 C -0.107241 -0.588343 0.141442 O 0.066059 -0.290964 -1.076685 N -1.353463 -0.767574 0.637354 H -1.421471 -1.065289 1.580020 C -2.542537 -0.520964 -0.061361 H -2.376662 -0.533166 -1.162093 H -3.224481 -1.360050 0.141800 H -2.968384 0.446273 0.174790 NMA-30water-NPT-pos-1_00609 FINAL SINGLE POINT ENERGY -248.223354189631 Magnitude (Debye) : 4.20485 C 1.022481 -0.399729 1.043846 H 1.959780 -0.890881 0.587730 H 0.941429 -0.923732 2.022976 H 1.239081 0.621917 1.082147 C -0.108160 -0.584030 0.136437 O 0.066625 -0.291291 -1.086761 N -1.353437 -0.761971 0.623065 H -1.442850 -1.084726 1.564884 C -2.544336 -0.514506 -0.065131 H -2.371344 -0.544032 -1.178874 H -3.220835 -1.347883 0.137513 H -2.971276 0.439272 0.172333 NMA-30water-NPT-pos-1_00610 FINAL SINGLE POINT ENERGY -248.222121070766 Magnitude (Debye) : 4.27768 C 1.018312 -0.405388 1.048272 H 1.978166 -0.884324 0.584552 H 0.965335 -0.914802 2.023660 H 1.261605 0.612649 1.106764 C -0.110359 -0.578696 0.129548 O 0.067057 -0.291842 -1.096042 N -1.351608 -0.756495 0.609287 H -1.464934 -1.104489 1.555561 C -2.546879 -0.508861 -0.070920 H -2.366504 -0.553541 -1.186767 H -3.219747 -1.333412 0.134722 H -2.977058 0.436496 0.172528 NMA-30water-NPT-pos-1_00611 FINAL SINGLE POINT ENERGY -248.223263929643 Magnitude (Debye) : 4.33380 C 1.016218 -0.413542 1.052759 H 1.981355 -0.870854 0.585458 H 0.984428 -0.900027 2.021846 H 1.284675 0.617435 1.135346 C -0.113595 -0.572359 0.120778 O 0.067404 -0.292589 -1.104415 N -1.348248 -0.751324 0.596565 H -1.485748 -1.122293 1.546550 C -2.549945 -0.504044 -0.078928 H -2.363043 -0.560745 -1.185097 H -3.222623 -1.318957 0.133922 H -2.985832 0.439562 0.175018 NMA-30water-NPT-pos-1_00612 FINAL SINGLE POINT ENERGY -248.225120230737 Magnitude (Debye) : 4.36402 C 1.016370 -0.423252 1.056906 H 1.969415 -0.851761 0.590111 H 0.997356 -0.882961 2.021317 H 1.305604 0.629769 1.166404 C -0.117542 -0.565053 0.110288 O 0.067716 -0.293479 -1.111855 N -1.343761 -0.746615 0.585330 H -1.503177 -1.135910 1.533207 C -2.553396 -0.499899 -0.089009 H -2.361467 -0.564936 -1.175930 H -3.230301 -1.306358 0.135438 H -2.996536 0.447635 0.178839 NMA-30water-NPT-pos-1_00613 FINAL SINGLE POINT ENERGY -248.226087478954 Magnitude (Debye) : 4.36542 C 1.018664 -0.433334 1.060394 H 1.945655 -0.829678 0.596922 H 1.003127 -0.867286 2.026260 H 1.321243 0.641680 1.198007 C -0.121820 -0.556838 0.098388 O 0.068037 -0.294443 -1.118427 N -1.338627 -0.742455 0.575791 H -1.515418 -1.143964 1.513406 C -2.557220 -0.496185 -0.100683 H -2.361852 -0.565770 -1.163922 H -3.242561 -1.296312 0.139226 H -3.007235 0.457972 0.182523 NMA-30water-NPT-pos-1_00614 FINAL SINGLE POINT ENERGY -248.225461445498 Magnitude (Debye) : 4.34059 C 1.022613 -0.442720 1.063163 H 1.916947 -0.808545 0.602878 H 1.001157 -0.855733 2.039164 H 1.329085 0.647004 1.228205 C -0.126042 -0.547812 0.085512 O 0.068411 -0.295394 -1.124288 N -1.333343 -0.738839 0.567898 H -1.521342 -1.146343 1.488078 C -2.561521 -0.492698 -0.113206 H -2.363870 -0.563325 -1.155604 H -3.258014 -1.288225 0.144747 H -3.015797 0.467279 0.184451 NMA-30water-NPT-pos-1_00615 FINAL SINGLE POINT ENERGY -248.223944258960 Magnitude (Debye) : 4.29646 C 1.027353 -0.450620 1.065538 H 1.893244 -0.793233 0.603683 H 0.991333 -0.849429 2.059036 H 1.327768 0.642424 1.255364 C -0.129852 -0.538111 0.072186 O 0.068876 -0.296241 -1.129662 N -1.328361 -0.735660 0.561342 H -1.520734 -1.144311 1.461112 C -2.566437 -0.489337 -0.125767 H -2.367024 -0.558014 -1.157471 H -3.274471 -1.280654 0.150994 H -3.020532 0.472984 0.183230 NMA-30water-NPT-pos-1_00616 FINAL SINGLE POINT ENERGY -248.223838677250 Magnitude (Debye) : 4.24397 C 1.031905 -0.456617 1.068100 H 1.884299 -0.788132 0.595259 H 0.974132 -0.848148 2.081509 H 1.317178 0.627424 1.278323 C -0.132953 -0.527899 0.058972 O 0.069473 -0.296887 -1.134815 N -1.324043 -0.732726 0.555616 H -1.514306 -1.140268 1.438550 C -2.572025 -0.486123 -0.137779 H -2.371126 -0.550352 -1.172960 H -3.289615 -1.272058 0.156686 H -3.020580 0.474005 0.177979 NMA-30water-NPT-pos-1_00617 FINAL SINGLE POINT ENERGY -248.225959614215 Magnitude (Debye) : 4.19633 C 1.035670 -0.460766 1.071259 H 1.893606 -0.794821 0.576886 H 0.950657 -0.851181 2.100758 H 1.298420 0.604113 1.296497 C -0.135111 -0.517362 0.046420 O 0.070246 -0.297242 -1.140021 N -1.320652 -0.729819 0.550160 H -1.503283 -1.136832 1.426503 C -2.578174 -0.483184 -0.149097 H -2.376668 -0.540762 -1.200347 H -3.301630 -1.261444 0.160552 H -3.016054 0.471028 0.168471 NMA-30water-NPT-pos-1_00618 FINAL SINGLE POINT ENERGY -248.227699380593 Magnitude (Debye) : 4.16417 C 1.038680 -0.463617 1.074934 H 1.915735 -0.811101 0.552854 H 0.922467 -0.858023 2.111637 H 1.273729 0.577151 1.309989 C -0.136163 -0.506697 0.035026 O 0.071237 -0.297226 -1.145530 N -1.318392 -0.726805 0.544602 H -1.488643 -1.135273 1.427888 C -2.584589 -0.480713 -0.159971 H -2.384612 -0.529616 -1.233655 H -3.309622 -1.248714 0.161601 H -3.007967 0.466417 0.155156 NMA-30water-NPT-pos-1_00619 FINAL SINGLE POINT ENERGY -248.226873680942 Magnitude (Debye) : 4.14893 C 1.041267 -0.466033 1.078637 H 1.940827 -0.832658 0.530099 H 0.891264 -0.868602 2.110933 H 1.246168 0.553378 1.319685 C -0.136022 -0.496101 0.025195 O 0.072487 -0.296777 -1.151543 N -1.317421 -0.723716 0.538923 H -1.470679 -1.134482 1.440326 C -2.590870 -0.478900 -0.170826 H -2.395807 -0.517407 -1.265681 H -3.313779 -1.234735 0.159319 H -2.997952 0.463679 0.139025 NMA-30water-NPT-pos-1_00620 FINAL SINGLE POINT ENERGY -248.224882852864 Magnitude (Debye) : 4.14299 C 1.043686 -0.468885 1.081736 H 1.960128 -0.855172 0.514865 H 0.858603 -0.883215 2.097742 H 1.218947 0.540143 1.327021 C -0.134684 -0.485762 0.017218 O 0.074030 -0.295851 -1.158196 N -1.317819 -0.720697 0.533367 H -1.449403 -1.131633 1.457505 C -2.596592 -0.477849 -0.182030 H -2.410534 -0.504834 -1.290570 H -3.315290 -1.221152 0.153747 H -2.987727 0.466351 0.121264 NMA-30water-NPT-pos-1_00621 FINAL SINGLE POINT ENERGY -248.224664756804 Magnitude (Debye) : 4.13708 C 1.046024 -0.472705 1.083653 H 1.968178 -0.875310 0.511188 H 0.825689 -0.902381 2.073367 H 1.194505 0.541893 1.333249 C -0.132222 -0.475845 0.011252 O 0.075884 -0.294422 -1.165537 N -1.319540 -0.717898 0.528215 H -1.425257 -1.123815 1.472563 C -2.601408 -0.477487 -0.193769 H -2.428372 -0.492766 -1.305048 H -3.316011 -1.209960 0.145425 H -2.978460 0.476470 0.102769 NMA-30water-NPT-pos-1_00622 FINAL SINGLE POINT ENERGY -248.227024668113 Magnitude (Debye) : 4.12521 C 1.048251 -0.477436 1.083972 H 1.962906 -0.890963 0.520691 H 0.793259 -0.926683 2.040920 H 1.174017 0.557131 1.338674 C -0.128768 -0.466483 0.007307 O 0.078050 -0.292485 -1.173525 N -1.322402 -0.715396 0.523611 H -1.399406 -1.109184 1.480659 C -2.605123 -0.477534 -0.205974 H -2.448264 -0.482137 -1.308778 H -3.317888 -1.202866 0.135167 H -2.970399 0.493457 0.083829 NMA-30water-NPT-pos-1_00623 FINAL SINGLE POINT ENERGY -248.229919233067 Magnitude (Debye) : 4.10727 C 1.050199 -0.482486 1.082499 H 1.945435 -0.901356 0.542665 H 0.761560 -0.956561 2.004553 H 1.157730 0.579041 1.342721 C -0.124503 -0.457773 0.005244 O 0.080503 -0.290057 -1.182028 N -1.326120 -0.713167 0.519494 H -1.373638 -1.087346 1.480077 C -2.607727 -0.477581 -0.218309 H -2.468660 -0.473841 -1.304368 H -3.322243 -1.200602 0.123741 H -2.963049 0.514276 0.064226 NMA-30water-NPT-pos-1_00624 FINAL SINGLE POINT ENERGY -248.230713553218 Magnitude (Debye) : 4.08781 C 1.051496 -0.487050 1.079295 H 1.920223 -0.907298 0.574023 H 0.730544 -0.991957 1.968253 H 1.145565 0.599122 1.344707 C -0.119638 -0.449776 0.004773 O 0.083203 -0.287176 -1.190832 N -1.330350 -0.711096 0.515594 H -1.350055 -1.059283 1.472429 C -2.609377 -0.477246 -0.230205 H -2.487699 -0.468640 -1.297049 H -3.329262 -1.202529 0.111608 H -2.955705 0.534755 0.043633 NMA-30water-NPT-pos-1_00625 FINAL SINGLE POINT ENERGY -248.228325969469 Magnitude (Debye) : 4.07300 C 1.051478 -0.490383 1.074736 H 1.895280 -0.911480 0.609354 H 0.700299 -1.031816 1.934552 H 1.137400 0.610373 1.344455 C -0.114392 -0.442525 0.005463 O 0.086097 -0.283900 -1.199660 N -1.334739 -0.709006 0.511465 H -1.330718 -1.026997 1.462274 C -2.610324 -0.476285 -0.240985 H -2.503487 -0.467111 -1.293519 H -3.337989 -1.206796 0.098874 H -2.947925 0.551088 0.021965 NMA-30water-NPT-pos-1_00626 FINAL SINGLE POINT ENERGY -248.225120433459 Magnitude (Debye) : 4.06816 C 1.049255 -0.491977 1.069448 H 1.880995 -0.918107 0.641940 H 0.671447 -1.073815 1.903989 H 1.133106 0.608728 1.342482 C -0.108984 -0.436026 0.006776 O 0.089129 -0.280296 -1.208197 N -1.338961 -0.706708 0.506590 H -1.317320 -0.992790 1.455710 C -2.610816 -0.474626 -0.250099 H -2.514461 -0.469655 -1.299465 H -3.346817 -1.210983 0.085470 H -2.939736 0.560840 -0.000503 NMA-30water-NPT-pos-1_00627 FINAL SINGLE POINT ENERGY -248.224675766537 Magnitude (Debye) : 4.07715 C 1.044101 -0.491746 1.064020 H 1.885441 -0.930688 0.666640 H 0.645182 -1.114685 1.875670 H 1.132542 0.593441 1.339973 C -0.103623 -0.430274 0.008117 O 0.092253 -0.276437 -1.216119 N -1.342737 -0.704076 0.500584 H -1.311051 -0.958227 1.457584 C -2.611014 -0.472335 -0.257391 H -2.519686 -0.476512 -1.316581 H -3.354131 -1.212863 0.071377 H -2.931641 0.563393 -0.023189 NMA-30water-NPT-pos-1_00628 FINAL SINGLE POINT ENERGY -248.226126878711 Magnitude (Debye) : 4.10143 C 1.036000 -0.490238 1.058661 H 1.908195 -0.948784 0.682805 H 0.622926 -1.151004 1.848342 H 1.135613 0.567184 1.338746 C -0.098512 -0.425253 0.008889 O 0.095437 -0.272385 -1.223130 N -1.345835 -0.701096 0.493399 H -1.312680 -0.923389 1.468499 C -2.610954 -0.469583 -0.263192 H -2.518908 -0.487693 -1.341506 H -3.358831 -1.210966 0.056789 H -2.924528 0.560007 -0.045327 NMA-30water-NPT-pos-1_00629 FINAL SINGLE POINT ENERGY -248.225699725429 Magnitude (Debye) : 4.13728 C 1.025673 -0.488581 1.053205 H 1.940392 -0.967847 0.693389 H 0.605864 -1.179993 1.821231 H 1.142364 0.535905 1.341206 C -0.093855 -0.420943 0.008564 O 0.098668 -0.268193 -1.228990 N -1.348072 -0.697847 0.485355 H -1.322589 -0.887203 1.484301 C -2.610548 -0.466611 -0.268158 H -2.512386 -0.502853 -1.367794 H -3.360593 -1.204866 0.042194 H -2.919518 0.553557 -0.066107 NMA-30water-NPT-pos-1_00630 FINAL SINGLE POINT ENERGY -248.223111990806 Magnitude (Debye) : 4.17511 C 1.014088 -0.488066 1.047349 H 1.970954 -0.982414 0.701683 H 0.594566 -1.200055 1.794451 H 1.153019 0.507671 1.350108 C -0.089856 -0.417307 0.006734 O 0.101943 -0.263902 -1.233547 N -1.349333 -0.694417 0.476958 H -1.340592 -0.848462 1.498546 C -2.609615 -0.463679 -0.272998 H -2.500706 -0.521240 -1.388905 H -3.359935 -1.195204 0.028366 H -2.917722 0.547821 -0.084860 NMA-30water-NPT-pos-1_00631 FINAL SINGLE POINT ENERGY -248.221777378332 Magnitude (Debye) : 4.20292 C 1.002097 -0.489661 1.040850 H 1.991306 -0.988580 0.709557 H 0.588766 -1.211069 1.769134 H 1.167719 0.489481 1.367725 C -0.086709 -0.414291 0.003158 O 0.105273 -0.259551 -1.236750 N -1.349592 -0.690858 0.468680 H -1.365770 -0.806581 1.505481 C -2.607933 -0.460984 -0.278296 H -2.484643 -0.541798 -1.400178 H -3.358076 -1.183481 0.016297 H -2.919897 0.546243 -0.101253 NMA-30water-NPT-pos-1_00632 FINAL SINGLE POINT ENERGY -248.223886087443 Magnitude (Debye) : 4.21086 C 0.990387 -0.493601 1.033641 H 1.996579 -0.984548 0.717407 H 0.587309 -1.214448 1.747369 H 1.185815 0.483058 1.394464 C -0.084589 -0.411825 -0.002213 O 0.108675 -0.255177 -1.238656 N -1.348916 -0.687164 0.460838 H -1.396509 -0.761734 1.501775 C -2.605310 -0.458569 -0.284410 H -2.465064 -0.563342 -1.399610 H -3.356562 -1.171598 0.007048 H -2.926055 0.550515 -0.115455 NMA-30water-NPT-pos-1_00633 FINAL SINGLE POINT ENERGY -248.228058253843 Magnitude (Debye) : 4.19420 C 0.979529 -0.499335 1.025871 H 1.985413 -0.970416 0.724531 H 0.588304 -1.212903 1.731913 H 1.205284 0.483814 1.428101 C -0.083639 -0.409820 -0.009247 O 0.112175 -0.250815 -1.239419 N -1.347452 -0.683287 0.453552 H -1.430739 -0.714631 1.487096 C -2.601655 -0.456303 -0.291441 H -2.442819 -0.584769 -1.388023 H -3.356683 -1.161203 0.001512 H -2.935276 0.559832 -0.128137 NMA-30water-NPT-pos-1_00634 FINAL SINGLE POINT ENERGY -248.231462797607 Magnitude (Debye) : 4.15459 C 0.969915 -0.505886 1.017874 H 1.959822 -0.947977 0.729382 H 0.589572 -1.209699 1.725488 H 1.223087 0.484301 1.464611 C -0.083949 -0.408186 -0.017663 O 0.115809 -0.246496 -1.239269 N -1.345404 -0.679164 0.446757 H -1.466269 -0.666201 1.464028 C -2.597031 -0.453959 -0.299225 H -2.418626 -0.605262 -1.369028 H -3.358858 -1.153065 0.000173 H -2.945895 0.571381 -0.140297 NMA-30water-NPT-pos-1_00635 FINAL SINGLE POINT ENERGY -248.232063959574 Magnitude (Debye) : 4.10016 C 0.961589 -0.512277 1.010124 H 1.925449 -0.920696 0.729638 H 0.589383 -1.207458 1.729614 H 1.236120 0.478184 1.499708 C -0.085552 -0.406837 -0.027069 O 0.119617 -0.242235 -1.238487 N -1.343012 -0.674737 0.440254 H -1.501114 -0.617245 1.437437 C -2.591647 -0.451326 -0.307376 H -2.392976 -0.624484 -1.348593 H -3.362344 -1.146820 0.002929 H -2.955945 0.581686 -0.153014 NMA-30water-NPT-pos-1_00636 FINAL SINGLE POINT ENERGY -248.229998212052 Magnitude (Debye) : 4.04327 C 0.954131 -0.517773 1.003226 H 1.891622 -0.893547 0.722284 H 0.587131 -1.207106 1.743512 H 1.241954 0.462019 1.529904 C -0.088418 -0.405703 -0.037006 O 0.123642 -0.238029 -1.237384 N -1.340531 -0.669979 0.433812 H -1.533619 -0.568237 1.412953 C -2.585810 -0.448287 -0.315404 H -2.366176 -0.642588 -1.333701 H -3.365470 -1.141246 0.009102 H -2.963636 0.587908 -0.167235 NMA-30water-NPT-pos-1_00637 FINAL SINGLE POINT ENERGY -248.227801577194 Magnitude (Debye) : 3.99646 C 0.946779 -0.521982 0.997860 H 1.869348 -0.871961 0.704163 H 0.583479 -1.207845 1.763923 H 1.239199 0.435380 1.552967 C -0.092455 -0.404724 -0.046976 O 0.127928 -0.233855 -1.236281 N -1.338227 -0.664883 0.427329 H -1.562254 -0.519425 1.394612 C -2.579823 -0.444865 -0.322945 H -2.338692 -0.659897 -1.329777 H -3.366260 -1.134886 0.017602 H -2.967680 0.588657 -0.183636 NMA-30water-NPT-pos-1_00638 FINAL SINGLE POINT ENERGY -248.227594255420 Magnitude (Debye) : 3.96820 C 0.938933 -0.524947 0.994556 H 1.865539 -0.859432 0.673610 H 0.579886 -1.208176 1.786096 H 1.227665 0.400555 1.568077 C -0.097524 -0.403857 -0.056479 O 0.132515 -0.229679 -1.235500 N -1.336392 -0.659432 0.420937 H -1.585205 -0.471270 1.383097 C -2.573870 -0.441229 -0.329971 H -2.311687 -0.676317 -1.338094 H -3.363094 -1.126652 0.027167 H -2.967459 0.584283 -0.202566 NMA-30water-NPT-pos-1_00639 FINAL SINGLE POINT ENERGY -248.227582874158 Magnitude (Debye) : 3.96099 C 0.930666 -0.527182 0.993410 H 1.877507 -0.855602 0.632380 H 0.577887 -1.207079 1.805248 H 1.208465 0.362292 1.575990 C -0.103439 -0.403068 -0.065040 O 0.137434 -0.225463 -1.235331 N -1.335333 -0.653570 0.414964 H -1.600319 -0.424789 1.376022 C -2.567958 -0.437686 -0.336830 H -2.287191 -0.691022 -1.355389 H -3.355174 -1.116195 0.036624 H -2.963067 0.576809 -0.224067 NMA-30water-NPT-pos-1_00640 FINAL SINGLE POINT ENERGY -248.225209823239 Magnitude (Debye) : 3.97133 C 0.922581 -0.529513 0.993999 H 1.895164 -0.857285 0.585492 H 0.578545 -1.204645 1.817712 H 1.183976 0.327508 1.579148 C -0.109976 -0.402330 -0.072259 O 0.142705 -0.221179 -1.236011 N -1.335320 -0.647209 0.409778 H -1.605648 -0.381426 1.369867 C -2.561946 -0.434599 -0.344058 H -2.267587 -0.702781 -1.376023 H -3.342746 -1.104005 0.045086 H -2.955215 0.569502 -0.247931 NMA-30water-NPT-pos-1_00641 FINAL SINGLE POINT ENERGY -248.221640116138 Magnitude (Debye) : 3.99101 C 0.915307 -0.532783 0.995562 H 1.907838 -0.860871 0.539054 H 0.582193 -1.202137 1.821555 H 1.157365 0.304190 1.581238 C -0.116879 -0.401624 -0.077850 O 0.148330 -0.216814 -1.237683 N -1.336530 -0.640259 0.405651 H -1.600104 -0.342599 1.361881 C -2.555638 -0.432282 -0.352160 H -2.254851 -0.710544 -1.394581 H -3.327085 -1.091269 0.052079 H -2.944950 0.565993 -0.273823 NMA-30water-NPT-pos-1_00642 FINAL SINGLE POINT ENERGY -248.220307197539 Magnitude (Debye) : 4.01028 C 0.909264 -0.537544 0.997283 H 1.908243 -0.863595 0.498423 H 0.588456 -1.201714 1.816750 H 1.131489 0.298631 1.585464 C -0.123876 -0.400928 -0.081695 O 0.154280 -0.212374 -1.240375 N -1.339017 -0.632661 0.402680 H -1.583863 -0.309248 1.351127 C -2.548879 -0.430877 -0.361476 H -2.250043 -0.713857 -1.407423 H -3.310238 -1.079525 0.057523 H -2.933207 0.568987 -0.301383 NMA-30water-NPT-pos-1_00643 FINAL SINGLE POINT ENERGY -248.222571489152 Magnitude (Debye) : 4.02164 C 0.904701 -0.543784 0.998588 H 1.893103 -0.863724 0.467438 H 0.596432 -1.205984 1.805007 H 1.107716 0.311911 1.592128 C -0.130683 -0.400212 -0.083865 O 0.160498 -0.207884 -1.243982 N -1.342698 -0.624410 0.400781 H -1.558419 -0.281550 1.338761 C -2.541642 -0.430289 -0.372121 H -2.253108 -0.713032 -1.413256 H -3.294543 -1.070156 0.061572 H -2.920395 0.579086 -0.330267 NMA-30water-NPT-pos-1_00644 FINAL SINGLE POINT ENERGY -248.226312415785 Magnitude (Debye) : 4.02327 C 0.901723 -0.550905 0.999253 H 1.862772 -0.860489 0.448147 H 0.604964 -1.217434 1.789243 H 1.085814 0.338956 1.598074 C -0.137018 -0.399447 -0.084618 O 0.166892 -0.203390 -1.248281 N -1.347376 -0.615556 0.399709 H -1.526344 -0.258859 1.327741 C -2.534077 -0.430192 -0.383956 H -2.262889 -0.709161 -1.413279 H -3.281990 -1.063851 0.064318 H -2.906324 0.594491 -0.360081 NMA-30water-NPT-pos-1_00645 FINAL SINGLE POINT ENERGY -248.228565417623 Magnitude (Debye) : 4.01954 C 0.900195 -0.558016 0.999337 H 1.821073 -0.854104 0.440509 H 0.612985 -1.237696 1.772589 H 1.064920 0.371318 1.598818 C -0.142622 -0.398606 -0.084346 O 0.173348 -0.198947 -1.252963 N -1.352778 -0.606197 0.399136 H -1.490787 -0.239986 1.321792 C -2.526499 -0.430139 -0.396596 H -2.277270 -0.704047 -1.411050 H -3.273706 -1.060270 0.065507 H -2.890529 0.611827 -0.390293 NMA-30water-NPT-pos-1_00646 FINAL SINGLE POINT ENERGY -248.227774360538 Magnitude (Debye) : 4.01678 C 0.899629 -0.564273 0.999129 H 1.775514 -0.845922 0.441914 H 0.619866 -1.266748 1.757169 H 1.044408 0.400691 1.590931 C -0.147277 -0.397674 -0.083505 O 0.179741 -0.194613 -1.257686 N -1.358607 -0.596425 0.398786 H -1.454857 -0.223899 1.323578 C -2.519337 -0.429676 -0.409461 H -2.293544 -0.699966 -1.411774 H -3.269798 -1.058105 0.064451 H -2.872710 0.627477 -0.420223 NMA-30water-NPT-pos-1_00647 FINAL SINGLE POINT ENERGY -248.224532269252 Magnitude (Debye) : 4.01764 C 0.899156 -0.569085 0.999144 H 1.737110 -0.838469 0.446923 H 0.625601 -1.302479 1.743333 H 1.024145 0.420880 1.573043 C -0.150834 -0.396657 -0.082544 O 0.185950 -0.190444 -1.262119 N -1.364560 -0.586282 0.398557 H -1.421268 -0.210469 1.332983 C -2.513031 -0.428451 -0.421954 H -2.309028 -0.699111 -1.420473 H -3.269618 -1.055520 0.060191 H -2.853000 0.638663 -0.449142 NMA-30water-NPT-pos-1_00648 FINAL SINGLE POINT ENERGY -248.221845321838 Magnitude (Debye) : 4.02007 C 0.897758 -0.572193 0.999987 H 1.717778 -0.834707 0.448652 H 0.630684 -1.341065 1.729922 H 1.004434 0.428480 1.545875 C -0.153217 -0.395578 -0.081846 O 0.191871 -0.186484 -1.265977 N -1.370332 -0.575746 0.398536 H -1.392381 -0.200607 1.346951 C -2.507917 -0.426277 -0.433707 H -2.321742 -0.702820 -1.439294 H -3.272232 -1.050733 0.051817 H -2.832024 0.644033 -0.476423 NMA-30water-NPT-pos-1_00649 FINAL SINGLE POINT ENERGY -248.221817626715 Magnitude (Debye) : 4.02162 C 0.894822 -0.573772 1.001935 H 1.723924 -0.836073 0.443040 H 0.635791 -1.378034 1.715264 H 0.985914 0.423157 1.512012 C -0.154425 -0.394479 -0.081699 O 0.197417 -0.182765 -1.269041 N -1.375612 -0.564773 0.398882 H -1.370319 -0.195637 1.361086 C -2.504165 -0.423166 -0.444741 H -2.330691 -0.711046 -1.465894 H -3.276837 -1.042465 0.038774 H -2.810831 0.643852 -0.501668 NMA-30water-NPT-pos-1_00650 FINAL SINGLE POINT ENERGY -248.222140470165 Magnitude (Debye) : 4.02282 C 0.890568 -0.574489 1.004573 H 1.751566 -0.840979 0.432399 H 0.641478 -1.409382 1.698107 H 0.969479 0.407942 1.475689 C -0.154512 -0.393419 -0.082274 O 0.202523 -0.179309 -1.271170 N -1.380103 -0.553351 0.399696 H -1.356882 -0.196536 1.371627 C -2.501776 -0.419291 -0.455390 H -2.335574 -0.722559 -1.494547 H -3.283015 -1.030176 0.021047 H -2.790757 0.639933 -0.524801 NMA-30water-NPT-pos-1_00651 FINAL SINGLE POINT ENERGY -248.220177421429 Magnitude (Debye) : 4.02492 C 0.885797 -0.575348 1.006977 H 1.789801 -0.845983 0.423138 H 0.647965 -1.432337 1.678141 H 0.956173 0.389330 1.442456 C -0.153582 -0.392461 -0.083634 O 0.207148 -0.176128 -1.272293 N -1.383566 -0.541522 0.400930 H -1.353330 -0.203510 1.376707 C -2.500615 -0.414913 -0.466081 H -2.336367 -0.735616 -1.518852 H -3.290832 -1.014078 -0.000772 H -2.773242 0.635290 -0.546073 NMA-30water-NPT-pos-1_00652 FINAL SINGLE POINT ENERGY -248.217401218618 Magnitude (Debye) : 4.02700 C 0.881352 -0.577384 1.008156 H 1.827554 -0.847928 0.421165 H 0.655033 -1.445793 1.656184 H 0.946956 0.376018 1.418240 C -0.151773 -0.391668 -0.085749 O 0.211270 -0.173224 -1.272410 N -1.385854 -0.529388 0.402365 H -1.360218 -0.215935 1.376822 C -2.500460 -0.410286 -0.477151 H -2.333084 -0.748578 -1.533920 H -3.300781 -0.995002 -0.025563 H -2.759576 0.633385 -0.566008 NMA-30water-NPT-pos-1_00653 FINAL SINGLE POINT ENERGY -248.217264691695 Magnitude (Debye) : 4.02701 C 0.877883 -0.581242 1.007377 H 1.856907 -0.844878 0.429841 H 0.662004 -1.450508 1.634172 H 0.942342 0.374965 1.407439 C -0.149251 -0.391088 -0.088502 O 0.214887 -0.170592 -1.271577 N -1.386931 -0.517087 0.403621 H -1.377356 -0.232554 1.374654 C -2.501049 -0.405564 -0.488754 H -2.325713 -0.760273 -1.537339 H -3.313549 -0.974110 -0.051871 H -2.750579 0.636958 -0.585250 NMA-30water-NPT-pos-1_00654 FINAL SINGLE POINT ENERGY -248.220671509018 Magnitude (Debye) : 4.02484 C 0.875839 -0.586785 1.004329 H 1.873510 -0.836115 0.449997 H 0.667795 -1.449032 1.614998 H 0.942046 0.386541 1.411007 C -0.146189 -0.390746 -0.091700 O 0.218012 -0.168216 -1.269900 N -1.386864 -0.504763 0.404229 H -1.403916 -0.251910 1.374134 C -2.502139 -0.400720 -0.500844 H -2.314191 -0.770189 -1.529423 H -3.329636 -0.952533 -0.078207 H -2.746358 0.646890 -0.604383 NMA-30water-NPT-pos-1_00655 FINAL SINGLE POINT ENERGY -248.225351104158 Magnitude (Debye) : 4.02369 C 0.875481 -0.593128 0.999119 H 1.876324 -0.821943 0.480388 H 0.671089 -1.445117 1.602028 H 0.944963 0.404112 1.426466 C -0.142762 -0.390643 -0.095076 O 0.220674 -0.166072 -1.267526 N -1.385811 -0.492524 0.403779 H -1.438591 -0.272956 1.378527 C -2.503571 -0.395537 -0.513160 H -2.298366 -0.778610 -1.513132 H -3.348926 -0.931025 -0.103359 H -2.746288 0.661798 -0.623798 NMA-30water-NPT-pos-1_00656 FINAL SINGLE POINT ENERGY -248.228815426270 Magnitude (Debye) : 4.02843 C 0.876821 -0.599138 0.992182 H 1.867646 -0.803579 0.517960 H 0.670665 -1.442343 1.598096 H 0.949533 0.418569 1.449740 C -0.139139 -0.390763 -0.098308 O 0.222916 -0.164126 -1.264644 N -1.384003 -0.480399 0.402091 H -1.479616 -0.295514 1.388205 C -2.505297 -0.389665 -0.525268 H -2.277971 -0.786630 -1.493611 H -3.370413 -0.909820 -0.126593 H -2.749217 0.678680 -0.643700 NMA-30water-NPT-pos-1_00657 FINAL SINGLE POINT ENERGY -248.229768079584 Magnitude (Debye) : 4.04243 C 0.879525 -0.603937 0.984236 H 1.853486 -0.783097 0.558002 H 0.665862 -1.442348 1.604201 H 0.954120 0.422552 1.476844 C -0.135481 -0.391082 -0.101051 O 0.224789 -0.162331 -1.261466 N -1.381742 -0.468356 0.399290 H -1.524580 -0.320130 1.399897 C -2.507354 -0.382741 -0.536661 H -2.252730 -0.795829 -1.476874 H -3.392271 -0.888741 -0.147669 H -2.753772 0.694132 -0.664197 NMA-30water-NPT-pos-1_00658 FINAL SINGLE POINT ENERGY -248.228649412744 Magnitude (Debye) : 4.06619 C 0.882870 -0.607106 0.976239 H 1.843416 -0.763210 0.594663 H 0.656911 -1.443990 1.618766 H 0.957263 0.412019 1.504637 C -0.131932 -0.391573 -0.102972 O 0.226355 -0.160635 -1.258214 N -1.379387 -0.456343 0.395695 H -1.570403 -0.347414 1.408281 C -2.509780 -0.374514 -0.546959 H -2.222796 -0.807412 -1.467452 H -3.412266 -0.867514 -0.166691 H -2.758623 0.705442 -0.685401 NMA-30water-NPT-pos-1_00659 FINAL SINGLE POINT ENERGY -248.227696611613 Magnitude (Debye) : 4.09834 C 0.885963 -0.608671 0.969197 H 1.847797 -0.746591 0.622559 H 0.644922 -1.444272 1.638115 H 0.957806 0.386266 1.531041 C -0.128612 -0.392208 -0.103792 O 0.227674 -0.158985 -1.255092 N -1.377313 -0.444325 0.391643 H -1.613718 -0.377526 1.408480 C -2.512504 -0.364963 -0.556107 H -2.189411 -0.821150 -1.466187 H -3.428324 -0.846080 -0.183880 H -2.762664 0.711264 -0.707492 NMA-30water-NPT-pos-1_00660 FINAL SINGLE POINT ENERGY -248.228245099990 Magnitude (Debye) : 4.13709 C 0.888284 -0.609000 0.963848 H 1.871460 -0.734828 0.639230 H 0.631548 -1.440196 1.657776 H 0.955030 0.347604 1.555147 C -0.125612 -0.392959 -0.103320 O 0.228798 -0.157334 -1.252270 N -1.375860 -0.432295 0.387367 H -1.651459 -0.410085 1.397780 C -2.515287 -0.354317 -0.564379 H -2.155190 -0.835102 -1.470157 H -3.439029 -0.824773 -0.199367 H -2.765127 0.711892 -0.730747 NMA-30water-NPT-pos-1_00661 FINAL SINGLE POINT ENERGY -248.228491419851 Magnitude (Debye) : 4.18012 C 0.890076 -0.608698 0.960463 H 1.909408 -0.727996 0.646032 H 0.618543 -1.430189 1.673725 H 0.948764 0.301065 1.577395 C -0.122990 -0.393788 -0.101485 O 0.229766 -0.155646 -1.249854 N -1.375284 -0.420265 0.382935 H -1.681416 -0.444391 1.376338 C -2.517744 -0.342979 -0.572212 H -2.123579 -0.846463 -1.474786 H -3.443912 -0.804340 -0.213059 H -2.765648 0.709191 -0.755531 NMA-30water-NPT-pos-1_00662 FINAL SINGLE POINT ENERGY -248.226605403371 Magnitude (Debye) : 4.22381 C 0.892068 -0.608463 0.958921 H 1.950451 -0.725270 0.646323 H 0.607350 -1.414686 1.683173 H 0.939411 0.253888 1.599675 C -0.120771 -0.394641 -0.098348 O 0.230601 -0.153898 -1.247879 N -1.375722 -0.408244 0.378246 H -1.702610 -0.479751 1.347213 C -2.519432 -0.331400 -0.580008 H -2.097900 -0.852739 -1.476144 H -3.443488 -0.785803 -0.224608 H -2.764230 0.706166 -0.782267 NMA-30water-NPT-pos-1_00663 FINAL SINGLE POINT ENERGY -248.223575349361 Magnitude (Debye) : 4.26400 C 0.894969 -0.608904 0.958877 H 1.983669 -0.725650 0.643380 H 0.598835 -1.396122 1.684950 H 0.927797 0.214087 1.624824 C -0.118949 -0.395447 -0.094091 O 0.231307 -0.152084 -1.246302 N -1.377176 -0.396218 0.373053 H -1.715443 -0.515823 1.315856 C -2.519940 -0.319956 -0.588037 H -2.080592 -0.852530 -1.472175 H -3.439041 -0.770230 -0.233495 H -2.761123 0.706089 -0.811307 NMA-30water-NPT-pos-1_00664 FINAL SINGLE POINT ENERGY -248.221967175993 Magnitude (Debye) : 4.29760 C 0.899232 -0.610329 0.959960 H 2.001680 -0.728238 0.639597 H 0.593160 -1.378536 1.679592 H 0.914881 0.187760 1.654912 C -0.117497 -0.396111 -0.088990 O 0.231875 -0.150209 -1.245011 N -1.379539 -0.384140 0.367064 H -1.721377 -0.552815 1.288674 C -2.518988 -0.308853 -0.596406 H -2.072802 -0.845845 -1.463046 H -3.432175 -0.758417 -0.239203 H -2.756600 0.711297 -0.842694 NMA-30water-NPT-pos-1_00665 FINAL SINGLE POINT ENERGY -248.222964676372 Magnitude (Debye) : 4.32173 C 0.905018 -0.612585 0.961969 H 2.001167 -0.732283 0.636424 H 0.589854 -1.366830 1.669098 H 0.901548 0.176525 1.689111 C -0.116368 -0.396523 -0.083382 O 0.232290 -0.148289 -1.243853 N -1.382657 -0.371948 0.360112 H -1.722008 -0.591219 1.270451 C -2.516505 -0.298061 -0.605066 H -2.074201 -0.834185 -1.451108 H -3.424261 -0.750580 -0.241442 H -2.750768 0.722202 -0.875885 NMA-30water-NPT-pos-1_00666 FINAL SINGLE POINT ENERGY -248.225278917241 Magnitude (Debye) : 4.33194 C 0.912177 -0.615145 0.964961 H 1.982771 -0.737216 0.634356 H 0.588101 -1.365599 1.656193 H 0.888665 0.177450 1.723335 C -0.115505 -0.396562 -0.077617 O 0.232539 -0.146340 -1.242648 N -1.386414 -0.359621 0.352334 H -1.717990 -0.631001 1.261785 C -2.512653 -0.287324 -0.613817 H -2.083002 -0.820445 -1.440613 H -3.415977 -0.746157 -0.240335 H -2.743523 0.737160 -0.909632 NMA-30water-NPT-pos-1_00667 FINAL SINGLE POINT ENERGY -248.226881882072 Magnitude (Debye) : 4.32290 C 0.920181 -0.617397 0.969197 H 1.951251 -0.742760 0.632769 H 0.587267 -1.377681 1.643133 H 0.877165 0.185288 1.752159 C -0.114849 -0.396112 -0.072020 O 0.232614 -0.144380 -1.241214 N -1.390733 -0.347238 0.344173 H -1.708892 -0.670873 1.258868 C -2.507783 -0.276267 -0.622349 H -2.096370 -0.808427 -1.436876 H -3.407212 -0.743848 -0.236470 H -2.734685 0.753304 -0.942169 NMA-30water-NPT-pos-1_00668 FINAL SINGLE POINT ENERGY -248.227094927603 Magnitude (Debye) : 4.29107 C 0.928075 -0.618913 0.975075 H 1.915701 -0.749087 0.629655 H 0.587425 -1.403006 1.630639 H 0.867996 0.194740 1.771019 C -0.114355 -0.395068 -0.066866 O 0.232521 -0.142425 -1.239385 N -1.395519 -0.334960 0.336196 H -1.694102 -0.708451 1.255892 C -2.502304 -0.264565 -0.630368 H -2.111472 -0.801637 -1.444388 H -3.397359 -0.741898 -0.230798 H -2.724175 0.767721 -0.971611 NMA-30water-NPT-pos-1_00669 FINAL SINGLE POINT ENERGY -248.227350010507 Magnitude (Debye) : 4.23614 C 0.934591 -0.619555 0.983046 H 1.888251 -0.756849 0.621747 H 0.589487 -1.438513 1.617787 H 0.861984 0.201674 1.777352 C -0.113996 -0.393349 -0.062356 O 0.232280 -0.140492 -1.237026 N -1.400602 -0.322985 0.328892 H -1.673776 -0.741101 1.247797 C -2.496527 -0.252128 -0.637787 H -2.126796 -0.801581 -1.464307 H -3.385806 -0.738507 -0.224421 H -2.712126 0.778382 -0.996381 NMA-30water-NPT-pos-1_00670 FINAL SINGLE POINT ENERGY -248.229653264293 Magnitude (Debye) : 4.16140 C 0.938631 -0.619476 0.993395 H 1.878913 -0.766664 0.606044 H 0.594811 -1.479248 1.602903 H 0.859718 0.203672 1.770934 C -0.113767 -0.390893 -0.058614 O 0.231925 -0.138590 -1.234045 N -1.405721 -0.311481 0.322565 H -1.649177 -0.766818 1.231834 C -2.490587 -0.239174 -0.644816 H -2.142599 -0.806910 -1.493291 H -3.372363 -0.732180 -0.218366 H -2.698905 0.784613 -1.015499 NMA-30water-NPT-pos-1_00671 FINAL SINGLE POINT ENERGY -248.232979641674 Magnitude (Debye) : 4.07409 C 0.939900 -0.619113 1.005914 H 1.888596 -0.778046 0.582639 H 0.604622 -1.519866 1.584647 H 0.861479 0.200421 1.753958 C -0.113679 -0.387660 -0.055696 O 0.231504 -0.136725 -1.230394 N -1.410546 -0.300544 0.317293 H -1.622554 -0.784829 1.208079 C -2.484489 -0.226149 -0.651844 H -2.160021 -0.814305 -1.525013 H -3.357488 -0.721952 -0.213399 H -2.685076 0.787224 -1.028730 NMA-30water-NPT-pos-1_00672 FINAL SINGLE POINT ENERGY -248.233739997692 Magnitude (Debye) : 3.98385 C 0.938980 -0.619158 1.019782 H 1.908769 -0.789065 0.555602 H 0.619563 -1.555777 1.562638 H 0.867188 0.194074 1.731045 C -0.113743 -0.383635 -0.053584 O 0.231072 -0.134895 -1.226078 N -1.414711 -0.290167 0.312941 H -1.596814 -0.795939 1.179410 C -2.478197 -0.213568 -0.659239 H -2.179931 -0.820189 -1.552883 H -3.342324 -0.707452 -0.209910 H -2.671342 0.788384 -1.036592 NMA-30water-NPT-pos-1_00673 FINAL SINGLE POINT ENERGY -248.230981878299 Magnitude (Debye) : 3.89947 C 0.936781 -0.620419 1.033789 H 1.928243 -0.797303 0.530584 H 0.639512 -1.583823 1.537620 H 0.876419 0.189188 1.708797 C -0.113966 -0.378829 -0.052196 O 0.230691 -0.133088 -1.221152 N -1.417874 -0.280241 0.309210 H -1.575090 -0.802510 1.150944 C -2.471698 -0.201890 -0.667218 H -2.202376 -0.821928 -1.571989 H -3.328546 -0.688830 -0.207893 H -2.658446 0.791157 -1.040184 NMA-30water-NPT-pos-1_00674 FINAL SINGLE POINT ENERGY -248.227682606324 Magnitude (Debye) : 3.82688 C 0.934078 -0.623586 1.046696 H 1.938521 -0.800819 0.512290 H 0.663558 -1.602662 1.511368 H 0.888584 0.191259 1.694127 C -0.114343 -0.373284 -0.051372 O 0.230431 -0.131283 -1.215726 N -1.419758 -0.270595 0.305744 H -1.560168 -0.807776 1.128497 C -2.465031 -0.191420 -0.675818 H -2.226588 -0.818303 -1.579890 H -3.318050 -0.666567 -0.207018 H -2.647014 0.798617 -1.040823 NMA-30water-NPT-pos-1_00675 FINAL SINGLE POINT ENERGY -248.226942532062 Magnitude (Debye) : 3.76842 C 0.931375 -0.628897 1.057574 H 1.935150 -0.798485 0.503511 H 0.690102 -1.613011 1.486493 H 0.903189 0.203305 1.691282 C -0.114863 -0.367074 -0.050879 O 0.230373 -0.129447 -1.209952 N -1.420202 -0.261108 0.302315 H -1.553886 -0.814210 1.115991 C -2.458308 -0.182226 -0.684911 H -2.251159 -0.809632 -1.576825 H -3.312500 -0.641194 -0.206808 H -2.637340 0.812653 -1.039547 NMA-30water-NPT-pos-1_00676 FINAL SINGLE POINT ENERGY -248.228103457579 Magnitude (Debye) : 3.72356 C 0.928910 -0.635890 1.066009 H 1.917449 -0.789960 0.505007 H 0.717034 -1.617656 1.466160 H 0.919828 0.222879 1.699738 C -0.115515 -0.360306 -0.050409 O 0.230603 -0.127539 -1.204017 N -1.419180 -0.251825 0.298973 H -1.556785 -0.821837 1.113287 C -2.451733 -0.174082 -0.694205 H -2.274253 -0.797825 -1.565734 H -3.312834 -0.613038 -0.206878 H -2.629237 0.833041 -1.036790 NMA-30water-NPT-pos-1_00677 FINAL SINGLE POINT ENERGY -248.228278298402 Magnitude (Debye) : 3.69176 C 0.926685 -0.643536 1.072050 H 1.888227 -0.775616 0.515490 H 0.742054 -1.620896 1.453627 H 0.937850 0.243056 1.715360 C -0.116281 -0.353120 -0.049601 O 0.231218 -0.125515 -1.198122 N -1.416804 -0.242960 0.296018 H -1.568178 -0.828125 1.116525 C -2.445591 -0.166473 -0.703231 H -2.293875 -0.786297 -1.551979 H -3.318943 -0.582113 -0.207149 H -2.622061 0.857427 -1.032463 NMA-30water-NPT-pos-1_00678 FINAL SINGLE POINT ENERGY -248.226604017800 Magnitude (Debye) : 3.67500 C 0.924442 -0.650689 1.076052 H 1.853818 -0.756503 0.531494 H 0.763150 -1.627005 1.451494 H 0.956163 0.256194 1.733309 C -0.117144 -0.345682 -0.048076 O 0.232315 -0.123335 -1.192473 N -1.413309 -0.234791 0.293818 H -1.586509 -0.829527 1.120593 C -2.440216 -0.158728 -0.711398 H -2.308297 -0.779266 -1.542074 H -3.329652 -0.548243 -0.207922 H -2.614900 0.882257 -1.026379 NMA-30water-NPT-pos-1_00679 FINAL SINGLE POINT ENERGY -248.224968566999 Magnitude (Debye) : 3.67750 C 0.921647 -0.656525 1.078590 H 1.823749 -0.734200 0.547511 H 0.779080 -1.638017 1.460810 H 0.973345 0.256759 1.749977 C -0.118075 -0.338175 -0.045488 O 0.233984 -0.120963 -1.187248 N -1.409025 -0.227542 0.292644 H -1.609775 -0.823129 1.121457 C -2.435902 -0.150244 -0.718181 H -2.316589 -0.779939 -1.540934 H -3.343043 -0.511339 -0.209785 H -2.606802 0.904021 -1.018683 NMA-30water-NPT-pos-1_00680 FINAL SINGLE POINT ENERGY -248.225671594399 Magnitude (Debye) : 3.70353 C 0.917640 -0.660764 1.080350 H 1.808328 -0.710428 0.557400 H 0.789581 -1.652398 1.480516 H 0.987897 0.242273 1.763553 C -0.119027 -0.330778 -0.041572 O 0.236291 -0.118371 -1.182576 N -1.404327 -0.221327 0.292590 H -1.635936 -0.807550 1.117329 C -2.432827 -0.140727 -0.723360 H -2.318916 -0.788381 -1.548964 H -3.356961 -0.471675 -0.213387 H -2.596934 0.920261 -1.010074 NMA-30water-NPT-pos-1_00681 FINAL SINGLE POINT ENERGY -248.228705285321 Magnitude (Debye) : 3.75551 C 0.912075 -0.663641 1.081832 H 1.813175 -0.686576 0.557674 H 0.795175 -1.665894 1.507687 H 0.998508 0.213350 1.774021 C -0.119922 -0.323651 -0.036196 O 0.239270 -0.115545 -1.178510 N -1.399598 -0.216127 0.293557 H -1.663275 -0.783196 1.108982 C -2.431016 -0.130265 -0.727074 H -2.316338 -0.801160 -1.561798 H -3.369531 -0.430014 -0.219188 H -2.584681 0.930146 -1.001803 NMA-30water-NPT-pos-1_00682 FINAL SINGLE POINT ENERGY -248.230958692451 Magnitude (Debye) : 3.83398 C 0.905287 -0.665705 1.083079 H 1.834909 -0.663723 0.550045 H 0.796771 -1.673765 1.538378 H 1.004305 0.173502 1.783087 C -0.120640 -0.316923 -0.029379 O 0.242907 -0.112485 -1.175014 N -1.395181 -0.211803 0.295276 H -1.690713 -0.752107 1.099564 C -2.430358 -0.119197 -0.729636 H -2.310319 -0.813218 -1.573021 H -3.379562 -0.387568 -0.227240 H -2.569685 0.934683 -0.995535 NMA-30water-NPT-pos-1_00683 FINAL SINGLE POINT ENERGY -248.230063319453 Magnitude (Debye) : 3.93623 C 0.898093 -0.667596 1.083740 H 1.863691 -0.643025 0.539848 H 0.795273 -1.672695 1.568577 H 1.005029 0.128715 1.794072 C -0.121029 -0.310685 -0.021303 O 0.247141 -0.109205 -1.171964 N -1.391360 -0.208134 0.297378 H -1.717905 -0.717355 1.093811 C -2.430633 -0.107943 -0.731339 H -2.302304 -0.820078 -1.577092 H -3.386774 -0.345817 -0.237089 H -2.551827 0.936498 -0.993129 NMA-30water-NPT-pos-1_00684 FINAL SINGLE POINT ENERGY -248.227263914027 Magnitude (Debye) : 4.05477 C 0.891326 -0.669865 1.083351 H 1.889140 -0.625735 0.532593 H 0.791338 -1.661718 1.594894 H 1.001001 0.086242 1.811228 C -0.120929 -0.304991 -0.012277 O 0.251875 -0.105732 -1.169164 N -1.388364 -0.204902 0.299517 H -1.744845 -0.681818 1.096342 C -2.431556 -0.096869 -0.732360 H -2.293483 -0.819047 -1.570855 H -3.391785 -0.306251 -0.247828 H -2.531134 0.939084 -0.996335 NMA-30water-NPT-pos-1_00685 FINAL SINGLE POINT ENERGY -248.225459096403 Magnitude (Debye) : 4.17712 C 0.885591 -0.672782 1.081604 H 1.903743 -0.612902 0.532098 H 0.785290 -1.642387 1.615003 H 0.992776 0.052146 1.837825 C -0.120205 -0.299859 -0.002692 O 0.256984 -0.102105 -1.166364 N -1.386411 -0.201984 0.301534 H -1.770943 -0.646785 1.109347 C -2.432810 -0.086168 -0.732737 H -2.284673 -0.809649 -1.553970 H -3.395840 -0.270102 -0.258289 H -2.507655 0.945472 -1.006398 NMA-30water-NPT-pos-1_00686 FINAL SINGLE POINT ENERGY -248.225374411035 Magnitude (Debye) : 4.28840 C 0.881252 -0.676163 1.078555 H 1.903612 -0.605181 0.540219 H 0.777125 -1.618507 1.627904 H 0.980643 0.028751 1.873588 C -0.118788 -0.295272 0.007040 O 0.262342 -0.098369 -1.163298 N -1.385737 -0.199389 0.303530 H -1.794317 -0.611513 1.131358 C -2.434116 -0.075748 -0.732371 H -2.276239 -0.793760 -1.528919 H -3.400339 -0.238109 -0.267348 H -2.481429 0.956778 -1.023638 NMA-30water-NPT-pos-1_00687 FINAL SINGLE POINT ENERGY -248.225443123768 Magnitude (Debye) : 4.37550 C 0.878448 -0.679415 1.074675 H 1.888459 -0.602761 0.556982 H 0.766564 -1.595478 1.633967 H 0.964525 0.014362 1.913954 C -0.116706 -0.291183 0.016540 O 0.267831 -0.094572 -1.159723 N -1.386564 -0.197190 0.305795 H -1.812185 -0.574189 1.158278 C -2.435286 -0.065193 -0.731034 H -2.268058 -0.775520 -1.500688 H -3.406292 -0.210401 -0.274228 H -2.452626 0.971532 -1.047208 NMA-30water-NPT-pos-1_00688 FINAL SINGLE POINT ENERGY -248.224598244253 Magnitude (Debye) : 4.43133 C 0.877035 -0.681819 1.070713 H 1.861799 -0.605328 0.580578 H 0.753160 -1.579096 1.634569 H 0.944366 0.005401 1.952142 C -0.114106 -0.287520 0.025498 O 0.273351 -0.090760 -1.155453 N -1.389014 -0.195438 0.308644 H -1.821966 -0.533245 1.185546 C -2.436251 -0.053871 -0.728430 H -2.259642 -0.760526 -1.475614 H -3.413906 -0.186538 -0.278698 H -2.421738 0.986349 -1.075214 NMA-30water-NPT-pos-1_00689 FINAL SINGLE POINT ENERGY -248.223460462765 Magnitude (Debye) : 4.45508 C 0.876494 -0.682841 1.067542 H 1.831366 -0.612042 0.607242 H 0.736466 -1.573845 1.631181 H 0.920484 -0.001487 1.981887 C -0.111244 -0.284192 0.033685 O 0.278824 -0.086978 -1.150366 N -1.393035 -0.194121 0.312295 H -1.822192 -0.488063 1.209801 C -2.437014 -0.041214 -0.724352 H -2.250601 -0.753699 -1.458920 H -3.422518 -0.165694 -0.281071 H -2.389647 0.997405 -1.105165 NMA-30water-NPT-pos-1_00690 FINAL SINGLE POINT ENERGY -248.223400927465 Magnitude (Debye) : 4.44927 C 0.875919 -0.682326 1.066094 H 1.808638 -0.621653 0.631578 H 0.716338 -1.581283 1.624281 H 0.893612 -0.008553 1.998967 C -0.108452 -0.281104 0.040949 O 0.284183 -0.083259 -1.144411 N -1.398388 -0.193159 0.316808 H -1.812877 -0.439038 1.229680 C -2.437564 -0.027030 -0.718875 H -2.241362 -0.756531 -1.451851 H -3.430873 -0.146881 -0.282030 H -2.357498 1.001784 -1.134529 NMA-30water-NPT-pos-1_00691 FINAL SINGLE POINT ENERGY -248.225797328393 Magnitude (Debye) : 4.41738 C 0.874313 -0.680490 1.067187 H 1.804929 -0.632947 0.648489 H 0.693207 -1.599600 1.612945 H 0.864786 -0.016831 2.001655 C -0.106077 -0.278160 0.047183 O 0.289363 -0.079631 -1.137591 N -1.404686 -0.192430 0.322078 H -1.795478 -0.387276 1.246002 C -2.437819 -0.011622 -0.712395 H -2.233443 -0.766202 -1.451067 H -3.437606 -0.129127 -0.282362 H -2.326475 0.998262 -1.161198 NMA-30water-NPT-pos-1_00692 FINAL SINGLE POINT ENERGY -248.230081615247 Magnitude (Debye) : 4.36456 C 0.871214 -0.677793 1.071180 H 1.823717 -0.645301 0.656581 H 0.668146 -1.624622 1.595460 H 0.835211 -0.026142 1.990830 C -0.104420 -0.275274 0.052301 O 0.294289 -0.076120 -1.129946 N -1.411454 -0.191798 0.327879 H -1.772501 -0.334147 1.261378 C -2.437650 0.004369 -0.705431 H -2.228885 -0.777545 -1.450970 H -3.441699 -0.111566 -0.282703 H -2.297584 0.987567 -1.183813 NMA-30water-NPT-pos-1_00693 FINAL SINGLE POINT ENERGY -248.232901072175 Magnitude (Debye) : 4.29725 C 0.867009 -0.674819 1.077773 H 1.857232 -0.658539 0.659294 H 0.642644 -1.651396 1.570362 H 0.806098 -0.034969 1.970114 C -0.103695 -0.272372 0.056228 O 0.298879 -0.072744 -1.121539 N -1.418218 -0.191157 0.333951 H -1.746768 -0.280808 1.278978 C -2.436936 0.020200 -0.698404 H -2.229442 -0.785666 -1.446490 H -3.442771 -0.093449 -0.283373 H -2.271467 0.972268 -1.201930 NMA-30water-NPT-pos-1_00694 FINAL SINGLE POINT ENERGY -248.232439997446 Magnitude (Debye) : 4.21954 C 0.862492 -0.672235 1.086173 H 1.892362 -0.672283 0.662027 H 0.618239 -1.675433 1.537187 H 0.778442 -0.040382 1.945855 C -0.104022 -0.269398 0.058919 O 0.303053 -0.069516 -1.112457 N -1.424580 -0.190446 0.340145 H -1.720514 -0.227876 1.300590 C -2.435596 0.035187 -0.691535 H -2.236123 -0.787427 -1.434530 H -3.441180 -0.074142 -0.284306 H -2.248310 0.956283 -1.216000 NMA-30water-NPT-pos-1_00695 FINAL SINGLE POINT ENERGY -248.230350249247 Magnitude (Debye) : 4.13155 C 0.858342 -0.670711 1.095390 H 1.917717 -0.685738 0.669193 H 0.596215 -1.693433 1.496752 H 0.752789 -0.038553 1.926114 C -0.105436 -0.266319 0.060402 O 0.306752 -0.066447 -1.102825 N -1.430261 -0.189644 0.346527 H -1.694900 -0.175506 1.325127 C -2.433614 0.048821 -0.684849 H -2.249101 -0.781890 -1.414310 H -3.437937 -0.053085 -0.285078 H -2.227900 0.943952 -1.227029 NMA-30water-NPT-pos-1_00696 FINAL SINGLE POINT ENERGY -248.229397643770 Magnitude (Debye) : 4.03247 C 0.854922 -0.670728 1.104562 H 1.926352 -0.697889 0.683286 H 0.577394 -1.703674 1.451104 H 0.729302 -0.026609 1.917769 C -0.107912 -0.263124 0.060818 O 0.309955 -0.063534 -1.092833 N -1.435085 -0.188736 0.353346 H -1.670281 -0.123865 1.348913 C -2.431043 0.060868 -0.678237 H -2.267795 -0.770344 -1.387281 H -3.434450 -0.029752 -0.284998 H -2.209876 0.938740 -1.235911 NMA-30water-NPT-pos-1_00697 FINAL SINGLE POINT ENERGY -248.230212147833 Magnitude (Debye) : 3.92437 C 0.852259 -0.672328 1.113260 H 1.915993 -0.707734 0.704951 H 0.561989 -1.706257 1.403272 H 0.708258 -0.005240 1.922907 C -0.111389 -0.259823 0.060450 O 0.312670 -0.060766 -1.082732 N -1.438944 -0.187694 0.360903 H -1.646830 -0.073440 1.367529 C -2.427994 0.071449 -0.671516 H -2.291034 -0.756144 -1.356854 H -3.432103 -0.003597 -0.283271 H -2.194062 0.942076 -1.242682 NMA-30water-NPT-pos-1_00698 FINAL SINGLE POINT ENERGY -248.230791317764 Magnitude (Debye) : 3.81389 C 0.850024 -0.675035 1.121568 H 1.888968 -0.714445 0.733098 H 0.549507 -1.703174 1.356873 H 0.690434 0.020578 1.938117 C -0.115778 -0.256438 0.059699 O 0.314936 -0.058120 -1.072831 N -1.441771 -0.186474 0.369396 H -1.624922 -0.024973 1.377737 C -2.424625 0.081011 -0.664478 H -2.317329 -0.744114 -1.327765 H -3.431753 0.025933 -0.279187 H -2.180643 0.953005 -1.246260 NMA-30water-NPT-pos-1_00699 FINAL SINGLE POINT ENERGY -248.229169834920 Magnitude (Debye) : 3.71137 C 0.847543 -0.678057 1.129882 H 1.852470 -0.717470 0.764855 H 0.538787 -1.697982 1.315583 H 0.676829 0.043847 1.957440 C -0.120965 -0.253000 0.059047 O 0.316801 -0.055567 -1.063457 N -1.443531 -0.185035 0.378841 H -1.605217 0.020839 1.378586 C -2.421118 0.090148 -0.656937 H -2.345293 -0.739001 -1.304661 H -3.433360 0.059309 -0.272301 H -2.170033 0.968845 -1.244895 NMA-30water-NPT-pos-1_00700 FINAL SINGLE POINT ENERGY -248.225753536615 Magnitude (Debye) : 3.62825 C 0.843814 -0.680590 1.138689 H 1.818428 -0.716601 0.795696 H 0.528317 -1.694812 1.282552 H 0.668089 0.058341 1.975590 C -0.126794 -0.249544 0.058978 O 0.318312 -0.053075 -1.054917 N -1.444240 -0.183357 0.389050 H -1.588563 0.063677 1.371688 C -2.417660 0.099313 -0.648816 H -2.374014 -0.743011 -1.290058 H -3.435929 0.096736 -0.262518 H -2.162564 0.986340 -1.237003 NMA-30water-NPT-pos-1_00701 FINAL SINGLE POINT ENERGY -248.223435865866 Magnitude (Debye) : 3.57438 C 0.837741 -0.682062 1.148397 H 1.800457 -0.711921 0.820638 H 0.516865 -1.696781 1.259950 H 0.664206 0.060073 1.989421 C -0.133049 -0.246105 0.059899 O 0.319491 -0.050614 -1.047449 N -1.443969 -0.181457 0.399662 H -1.575837 0.103790 1.360803 C -2.414447 0.108606 -0.640199 H -2.403004 -0.754132 -1.283085 H -3.437800 0.137987 -0.250057 H -2.158203 1.002700 -1.221853 NMA-30water-NPT-pos-1_00702 FINAL SINGLE POINT ENERGY -248.224443597485 Magnitude (Debye) : 3.55664 C 0.828737 -0.682304 1.159102 H 1.805875 -0.703597 0.837011 H 0.504164 -1.704590 1.248789 H 0.664516 0.047701 1.998209 C -0.139447 -0.242707 0.062083 O 0.320327 -0.048164 -1.041187 N -1.442854 -0.179391 0.410240 H -1.567737 0.141939 1.350688 C -2.411683 0.117798 -0.631264 H -2.431826 -0.767018 -1.280253 H -3.437174 0.182339 -0.235306 H -2.156403 1.016279 -1.199897 NMA-30water-NPT-pos-1_00703 FINAL SINGLE POINT ENERGY -248.226428598306 Magnitude (Debye) : 3.57723 C 0.817216 -0.681568 1.170425 H 1.829458 -0.691839 0.846349 H 0.491126 -1.716314 1.249061 H 0.667826 0.022580 2.003661 C -0.145646 -0.239362 0.065642 O 0.320777 -0.045716 -1.036149 N -1.441091 -0.177218 0.420411 H -1.564538 0.178933 1.345222 C -2.409567 0.126516 -0.622151 H -2.459843 -0.775565 -1.277430 H -3.432632 0.228637 -0.218627 H -2.156098 1.026876 -1.172769 NMA-30water-NPT-pos-1_00704 FINAL SINGLE POINT ENERGY -248.226266563828 Magnitude (Debye) : 3.62995 C 0.804263 -0.680413 1.181646 H 1.857905 -0.677173 0.852663 H 0.479391 -1.728484 1.259989 H 0.672539 -0.011347 2.009915 C -0.151272 -0.236071 0.070536 O 0.320774 -0.043275 -1.032243 N -1.438931 -0.174951 0.430009 H -1.565910 0.214877 1.345624 C -2.408273 0.134416 -0.612886 H -2.486312 -0.775073 -1.271398 H -3.423522 0.275460 -0.200207 H -2.155813 1.035632 -1.143001 NMA-30water-NPT-pos-1_00705 FINAL SINGLE POINT ENERGY -248.224443045137 Magnitude (Debye) : 3.69989 C 0.790974 -0.679525 1.191965 H 1.878402 -0.660517 0.859678 H 0.470625 -1.737628 1.280249 H 0.676881 -0.048227 2.023029 C -0.155961 -0.232821 0.076613 O 0.320245 -0.040865 -1.029296 N -1.436672 -0.172529 0.439102 H -1.570940 0.248695 1.350106 C -2.407929 0.141298 -0.603380 H -2.510601 -0.763255 -1.260547 H -3.410129 0.321322 -0.179989 H -2.153926 1.044472 -1.113495 NMA-30water-NPT-pos-1_00706 FINAL SINGLE POINT ENERGY -248.223662905800 Magnitude (Debye) : 3.76883 C 0.778140 -0.679473 1.200762 H 1.882674 -0.642997 0.869699 H 0.465988 -1.741420 1.308121 H 0.679318 -0.082294 2.048849 C -0.159403 -0.229594 0.083655 O 0.319118 -0.038517 -1.027086 N -1.434626 -0.169833 0.447892 H -1.578362 0.278431 1.355258 C -2.408587 0.147194 -0.593468 H -2.532405 -0.740519 -1.245075 H -3.393580 0.364880 -0.157701 H -2.149026 1.055114 -1.086804 NMA-30water-NPT-pos-1_00707 FINAL SINGLE POINT ENERGY -248.225254062461 Magnitude (Debye) : 3.82213 C 0.766206 -0.680452 1.207897 H 1.867407 -0.625731 0.883592 H 0.465901 -1.739228 1.341654 H 0.679005 -0.110697 2.089226 C -0.161385 -0.226363 0.091421 O 0.317332 -0.036274 -1.025367 N -1.433070 -0.166747 0.456575 H -1.586877 0.302062 1.357995 C -2.410197 0.152437 -0.582938 H -2.551886 -0.709960 -1.226996 H -3.375539 0.405077 -0.132981 H -2.140291 1.068013 -1.064473 NMA-30water-NPT-pos-1_00708 FINAL SINGLE POINT ENERGY -248.227343077616 Magnitude (Debye) : 3.85313 C 0.755290 -0.682203 1.213852 H 1.833898 -0.609658 0.900961 H 0.470033 -1.732151 1.378831 H 0.675799 -0.134505 2.139792 C -0.161827 -0.223104 0.099674 O 0.314843 -0.034179 -1.023892 N -1.432199 -0.163209 0.465226 H -1.595433 0.318260 1.356914 C -2.412598 0.157667 -0.571541 H -2.569766 -0.676975 -1.209931 H -3.357762 0.441205 -0.105573 H -2.127702 1.081919 -1.046791 NMA-30water-NPT-pos-1_00709 FINAL SINGLE POINT ENERGY -248.227413964559 Magnitude (Debye) : 3.86463 C 0.745203 -0.684225 1.219536 H 1.788049 -0.595336 0.920211 H 0.477433 -1.722673 1.417728 H 0.669865 -0.156650 2.192124 C -0.160785 -0.219797 0.108207 O 0.311618 -0.032272 -1.022429 N -1.432108 -0.159239 0.473763 H -1.603400 0.326816 1.352796 C -2.415549 0.163681 -0.559017 H -2.587210 -0.647943 -1.198214 H -3.341698 0.472854 -0.075518 H -2.111988 1.094372 -1.033076 NMA-30water-NPT-pos-1_00710 FINAL SINGLE POINT ENERGY -248.225005088007 Magnitude (Debye) : 3.86669 C 0.735424 -0.686059 1.225941 H 1.740437 -0.582701 0.938593 H 0.486800 -1.713973 1.456596 H 0.661354 -0.179422 2.237737 C -0.158449 -0.216437 0.116843 O 0.307644 -0.030581 -1.020775 N -1.432781 -0.154948 0.481957 H -1.610628 0.328683 1.348422 C -2.418810 0.171146 -0.545204 H -2.605349 -0.627599 -1.194928 H -3.328243 0.499810 -0.043287 H -2.094356 1.102759 -1.022238 NMA-30water-NPT-pos-1_00711 FINAL SINGLE POINT ENERGY -248.222121567700 Magnitude (Debye) : 3.87173 C 0.725190 -0.687450 1.233910 H 1.704695 -0.570969 0.952690 H 0.496828 -1.708973 1.493794 H 0.650328 -0.203479 2.270543 C -0.155111 -0.213033 0.125444 O 0.302919 -0.029125 -1.018758 N -1.434105 -0.150512 0.489495 H -1.617366 0.325597 1.347753 C -2.422229 0.180313 -0.530182 H -2.624564 -0.616465 -1.199770 H -3.317713 0.521972 -0.009792 H -2.076155 1.105281 -1.013284 NMA-30water-NPT-pos-1_00712 FINAL SINGLE POINT ENERGY -248.221560565261 Magnitude (Debye) : 3.88873 C 0.713934 -0.688370 1.243964 H 1.691611 -0.559185 0.960039 H 0.506561 -1.709439 1.527613 H 0.636803 -0.227949 2.287567 C -0.151142 -0.209605 0.133899 O 0.297464 -0.027912 -1.016241 N -1.435898 -0.146114 0.496095 H -1.624010 0.319252 1.354400 C -2.425779 0.190977 -0.514288 H -2.644209 -0.610860 -1.208791 H -3.309991 0.539344 0.023740 H -2.058607 1.101473 -1.005627 NMA-30water-NPT-pos-1_00713 FINAL SINGLE POINT ENERGY -248.223008093571 Magnitude (Debye) : 3.91982 C 0.701871 -0.688931 1.256141 H 1.701539 -0.547375 0.961213 H 0.515564 -1.715543 1.556149 H 0.620789 -0.250773 2.289011 C -0.146944 -0.206184 0.142118 O 0.291324 -0.026943 -1.013122 N -1.437958 -0.141870 0.501647 H -1.630692 0.310304 1.369836 C -2.429522 0.202676 -0.497965 H -2.663048 -0.605472 -1.216384 H -3.304744 0.552105 0.055970 H -2.042623 1.092331 -0.999186 NMA-30water-NPT-pos-1_00714 FINAL SINGLE POINT ENERGY -248.223481383448 Magnitude (Debye) : 3.95894 C 0.689994 -0.689329 1.269993 H 1.724583 -0.536880 0.959778 H 0.523830 -1.726036 1.577424 H 0.602259 -0.268963 2.278337 C -0.142921 -0.202810 0.150038 O 0.284573 -0.026213 -1.009341 N -1.440103 -0.137793 0.506283 H -1.637049 0.297956 1.392489 C -2.433564 0.214912 -0.481600 H -2.679922 -0.595919 -1.217542 H -3.301639 0.560700 0.085674 H -2.028749 1.080085 -0.994338 NMA-30water-NPT-pos-1_00715 FINAL SINGLE POINT ENERGY -248.222019390339 Magnitude (Debye) : 3.99424 C 0.679462 -0.689862 1.284736 H 1.748214 -0.529391 0.960116 H 0.531513 -1.738825 1.589763 H 0.581065 -0.278832 2.262278 C -0.139455 -0.199535 0.157621 O 0.277311 -0.025713 -1.004881 N -1.442192 -0.133827 0.510326 H -1.642365 0.280530 1.418518 C -2.438013 0.227274 -0.465454 H -2.694149 -0.579925 -1.209092 H -3.300497 0.565899 0.111930 H -2.017230 1.067661 -0.991704 NMA-30water-NPT-pos-1_00716 FINAL SINGLE POINT ENERGY -248.220754675375 Magnitude (Debye) : 4.01560 C 0.671163 -0.690906 1.299434 H 1.762912 -0.526049 0.965730 H 0.538682 -1.751599 1.592206 H 0.556880 -0.276566 2.249713 C -0.136894 -0.196424 0.164863 O 0.269656 -0.025427 -0.999770 N -1.444102 -0.129912 0.514153 H -1.645964 0.256491 1.443628 C -2.442936 0.239512 -0.449649 H -2.705681 -0.557539 -1.190084 H -3.301350 0.568788 0.134247 H -2.008216 1.057905 -0.991757 NMA-30water-NPT-pos-1_00717 FINAL SINGLE POINT ENERGY -248.222375881885 Magnitude (Debye) : 4.01991 C 0.665601 -0.692775 1.313289 H 1.763535 -0.527199 0.978754 H 0.545186 -1.762320 1.584813 H 0.529424 -0.259663 2.248087 C -0.135541 -0.193550 0.171799 O 0.261733 -0.025333 -0.994070 N -1.445717 -0.126027 0.518076 H -1.647542 0.225167 1.464670 C -2.448308 0.251581 -0.434200 H -2.715125 -0.531024 -1.161830 H -3.304392 0.570707 0.152618 H -2.002047 1.052813 -0.994392 NMA-30water-NPT-pos-1_00718 FINAL SINGLE POINT ENERGY -248.226760599038 Magnitude (Debye) : 4.01126 C 0.662878 -0.695511 1.326014 H 1.749068 -0.532432 0.999957 H 0.550594 -1.769620 1.568738 H 0.499086 -0.228962 2.258664 C -0.135639 -0.190990 0.178511 O 0.253664 -0.025401 -0.987881 N -1.446916 -0.122193 0.522262 H -1.647302 0.186916 1.480463 C -2.453989 0.263656 -0.419026 H -2.723719 -0.504575 -1.127746 H -3.309864 0.573127 0.167476 H -1.999424 1.053109 -0.998670 NMA-30water-NPT-pos-1_00719 FINAL SINGLE POINT ENERGY -248.230871445148 Magnitude (Debye) : 3.99907 C 0.662669 -0.698798 1.337903 H 1.722452 -0.540652 1.028745 H 0.554187 -1.773140 1.546085 H 0.467447 -0.189273 2.275691 C -0.137353 -0.188823 0.185126 O 0.245554 -0.025591 -0.981333 N -1.447592 -0.118458 0.526727 H -1.645932 0.142903 1.491855 C -2.459748 0.276076 -0.403981 H -2.733142 -0.483576 -1.092692 H -3.317871 0.577463 0.179555 H -2.001335 1.058343 -1.002954 NMA-30water-NPT-pos-1_00720 FINAL SINGLE POINT ENERGY -248.232324281894 Magnitude (Debye) : 3.99596 C 0.664214 -0.702096 1.349516 H 1.690780 -0.550082 1.063100 H 0.555018 -1.773710 1.519557 H 0.436944 -0.147563 2.290700 C -0.140748 -0.187125 0.191792 O 0.237493 -0.025857 -0.974574 N -1.447666 -0.114870 0.531371 H -1.644457 0.094669 1.501145 C -2.465346 0.289183 -0.388932 H -2.744984 -0.472913 -1.061397 H -3.328213 0.584869 0.189680 H -2.008748 1.067355 -1.005375 NMA-30water-NPT-pos-1_00721 FINAL SINGLE POINT ENERGY -248.231401651574 Magnitude (Debye) : 4.01390 C 0.666393 -0.704862 1.361348 H 1.665044 -0.558361 1.099745 H 0.552072 -1.773103 1.492007 H 0.410020 -0.110514 2.296914 C -0.145766 -0.185965 0.198647 O 0.229554 -0.026150 -0.967749 N -1.447111 -0.111444 0.536055 H -1.643989 0.043636 1.510921 C -2.470653 0.303103 -0.373883 H -2.759910 -0.474586 -1.036265 H -3.340253 0.596041 0.198556 H -2.022256 1.078802 -1.004384 NMA-30water-NPT-pos-1_00722 FINAL SINGLE POINT ENERGY -248.230548897723 Magnitude (Debye) : 4.05925 C 0.667992 -0.706686 1.373665 H 1.657191 -0.563091 1.135125 H 0.544523 -1.773276 1.466008 H 0.388461 -0.083102 2.290970 C -0.152224 -0.185392 0.205768 O 0.221800 -0.026428 -0.960974 N -1.445988 -0.108149 0.540716 H -1.645411 -0.009222 1.522605 C -2.475714 0.317610 -0.359028 H -2.777150 -0.486335 -1.016276 H -3.352932 0.611117 0.206658 H -2.041821 1.091601 -0.999177 NMA-30water-NPT-pos-1_00723 FINAL SINGLE POINT ENERGY -248.231275445873 Magnitude (Debye) : 4.13024 C 0.668290 -0.707341 1.386387 H 1.673189 -0.563007 1.167264 H 0.532064 -1.775373 1.443596 H 0.373090 -0.068066 2.273019 C -0.159809 -0.185429 0.213140 O 0.214285 -0.026652 -0.954320 N -1.444466 -0.104919 0.545448 H -1.649157 -0.063371 1.535463 C -2.480736 0.332199 -0.344648 H -2.794890 -0.502742 -0.998123 H -3.364931 0.629713 0.214273 H -2.066666 1.105217 -0.989889 NMA-30water-NPT-pos-1_00724 FINAL SINGLE POINT ENERGY -248.231444288761 Magnitude (Debye) : 4.21770 C 0.667498 -0.706793 1.399049 H 1.707917 -0.558795 1.196676 H 0.515131 -1.779050 1.426249 H 0.363605 -0.065607 2.246501 C -0.168100 -0.186074 0.220641 O 0.207053 -0.026795 -0.947807 N -1.442831 -0.101674 0.550491 H -1.655205 -0.118387 1.546853 C -2.486007 0.346278 -0.330958 H -2.811178 -0.517665 -0.978305 H -3.374969 0.651076 0.221659 H -2.095347 1.119773 -0.977569 NMA-30water-NPT-pos-1_00725 FINAL SINGLE POINT ENERGY -248.228531831959 Magnitude (Debye) : 4.30736 C 0.666481 -0.705274 1.410912 H 1.748991 -0.552462 1.225023 H 0.494858 -1.782603 1.415004 H 0.358398 -0.073065 2.218018 C -0.176605 -0.187301 0.228067 O 0.200134 -0.026836 -0.941414 N -1.441452 -0.098354 0.556143 H -1.663250 -0.173613 1.553531 C -2.491803 0.359321 -0.318033 H -2.824608 -0.526125 -0.954500 H -3.382095 0.674277 0.229231 H -2.125971 1.135893 -0.963883 NMA-30water-NPT-pos-1_00726 FINAL SINGLE POINT ENERGY -248.223455873576 Magnitude (Debye) : 4.38404 C 0.666183 -0.703300 1.421117 H 1.784152 -0.546144 1.253493 H 0.472811 -1.783808 1.410556 H 0.354543 -0.084966 2.196770 C -0.184817 -0.189072 0.235177 O 0.193545 -0.026759 -0.935100 N -1.440723 -0.094917 0.562646 H -1.672945 -0.228113 1.553121 C -2.498317 0.370970 -0.305825 H -2.834587 -0.525150 -0.925982 H -3.385873 0.698398 0.237658 H -2.156564 1.154234 -0.950570 NMA-30water-NPT-pos-1_00727 FINAL SINGLE POINT ENERGY -248.220051756579 Magnitude (Debye) : 4.43590 C 0.667285 -0.701487 1.428882 H 1.805012 -0.541454 1.282323 H 0.450645 -1.780902 1.413285 H 0.348560 -0.094722 2.192158 C -0.192264 -0.191340 0.241767 O 0.187287 -0.026548 -0.928835 N -1.440992 -0.091326 0.570109 H -1.684101 -0.280906 1.545058 C -2.505603 0.381097 -0.294219 H -2.841388 -0.514049 -0.893600 H -3.386422 0.722645 0.247861 H -2.185450 1.174869 -0.938824 NMA-30water-NPT-pos-1_00728 FINAL SINGLE POINT ENERGY -248.220808648101 Magnitude (Debye) : 4.45658 C 0.670025 -0.700167 1.433868 H 1.807582 -0.539355 1.310974 H 0.429814 -1.773279 1.423252 H 0.338434 -0.098619 2.208911 C -0.198568 -0.194056 0.247724 O 0.181355 -0.026181 -0.922617 N -1.442504 -0.087538 0.578476 H -1.696802 -0.331297 1.530783 C -2.513560 0.389852 -0.283069 H -2.846152 -0.494510 -0.859638 H -3.384286 0.746407 0.260880 H -2.211465 1.196864 -0.928883 NMA-30water-NPT-pos-1_00729 FINAL SINGLE POINT ENERGY -248.223648358965 Magnitude (Debye) : 4.44588 C 0.674091 -0.699131 1.436436 H 1.792027 -0.540158 1.338383 H 0.411378 -1.761704 1.440212 H 0.325328 -0.098664 2.243572 C -0.203477 -0.197170 0.253057 O 0.175746 -0.025632 -0.916485 N -1.445366 -0.083487 0.587556 H -1.711389 -0.379077 1.513222 C -2.521954 0.397655 -0.272198 H -2.850837 -0.470526 -0.827607 H -3.380204 0.769223 0.277659 H -2.233946 1.218365 -0.920093 NMA-30water-NPT-pos-1_00730 FINAL SINGLE POINT ENERGY -248.225049506420 Magnitude (Debye) : 4.41011 C 0.678690 -0.697828 1.437438 H 1.762771 -0.543499 1.363142 H 0.395928 -1.748073 1.463612 H 0.312739 -0.100396 2.286899 C -0.206895 -0.200627 0.257884 O 0.170466 -0.024872 -0.910501 N -1.449549 -0.079105 0.597089 H -1.728269 -0.424501 1.495663 C -2.530471 0.405110 -0.261387 H -2.857978 -0.447738 -0.801695 H -3.374847 0.790686 0.298796 H -2.252542 1.237144 -0.911355 NMA-30water-NPT-pos-1_00731 FINAL SINGLE POINT ENERGY -248.224171090571 Magnitude (Debye) : 4.36006 C 0.682693 -0.695771 1.437788 H 1.728848 -0.548272 1.383699 H 0.383663 -1.734797 1.492605 H 0.304289 -0.108770 2.329045 C -0.208874 -0.204367 0.262380 O 0.165530 -0.023878 -0.904730 N -1.454930 -0.074348 0.606848 H -1.747576 -0.467911 1.480375 C -2.538815 0.412806 -0.250414 H -2.869989 -0.431545 -0.785514 H -3.368636 0.810331 0.324336 H -2.267024 1.251302 -0.901689 NMA-30water-NPT-pos-1_00732 FINAL SINGLE POINT ENERGY -248.222919605660 Magnitude (Debye) : 4.30604 C 0.684798 -0.692756 1.438221 H 1.703077 -0.552774 1.398649 H 0.374605 -1.724029 1.526058 H 0.302395 -0.126202 2.362610 C -0.209595 -0.208323 0.266728 O 0.160958 -0.022635 -0.899209 N -1.461350 -0.069242 0.616715 H -1.768853 -0.509192 1.467683 C -2.546817 0.421049 -0.239153 H -2.888090 -0.424312 -0.780370 H -3.361724 0.827576 0.353683 H -2.277181 1.259803 -0.890635 NMA-30water-NPT-pos-1_00733 FINAL SINGLE POINT ENERGY -248.223985307092 Magnitude (Debye) : 4.25413 C 0.683932 -0.688858 1.439226 H 1.697270 -0.555456 1.407075 H 0.368868 -1.717014 1.562509 H 0.307988 -0.152494 2.383434 C -0.209337 -0.212420 0.271064 O 0.156768 -0.021149 -0.893937 N -1.468659 -0.063894 0.626681 H -1.791027 -0.547499 1.456180 C -2.554506 0.429712 -0.227642 H -2.911634 -0.423868 -0.784363 H -3.354129 0.841776 0.385661 H -2.282799 1.262716 -0.878430 NMA-30water-NPT-pos-1_00734 FINAL SINGLE POINT ENERGY -248.227090197283 Magnitude (Debye) : 4.20564 C 0.679896 -0.684328 1.441048 H 1.714159 -0.556073 1.408692 H 0.366849 -1.713840 1.600105 H 0.320581 -0.185258 2.390643 C -0.208439 -0.216574 0.275465 O 0.152967 -0.019439 -0.888869 N -1.476719 -0.058477 0.636785 H -1.812721 -0.581529 1.443835 C -2.562057 0.438347 -0.216030 H -2.938519 -0.424955 -0.793303 H -3.345902 0.852377 0.418716 H -2.283694 1.261167 -0.865924 NMA-30water-NPT-pos-1_00735 FINAL SINGLE POINT ENERGY -248.228692248664 Magnitude (Debye) : 4.15861 C 0.673553 -0.679519 1.443673 H 1.745049 -0.555837 1.403733 H 0.369166 -1.713657 1.636605 H 0.338366 -0.220238 2.386753 C -0.207268 -0.220693 0.279952 O 0.149549 -0.017537 -0.883933 N -1.485377 -0.053173 0.647033 H -1.832687 -0.610103 1.429194 C -2.569680 0.446431 -0.204471 H -2.966214 -0.422051 -0.802544 H -3.337276 0.859115 0.451194 H -2.279780 1.256998 -0.854296 NMA-30water-NPT-pos-1_00736 FINAL SINGLE POINT ENERGY -248.226951646105 Magnitude (Debye) : 4.10877 C 0.666259 -0.674907 1.446798 H 1.776636 -0.556316 1.392805 H 0.376379 -1.715155 1.669561 H 0.358364 -0.251697 2.377779 C -0.206195 -0.224683 0.284520 O 0.146497 -0.015481 -0.879054 N -1.494447 -0.048133 0.657354 H -1.850146 -0.632717 1.412088 C -2.577519 0.453550 -0.193080 H -2.992561 -0.411278 -0.808312 H -3.328746 0.862160 0.481617 H -2.271205 1.252169 -0.844595 NMA-30water-NPT-pos-1_00737 FINAL SINGLE POINT ENERGY -248.223798415794 Magnitude (Debye) : 4.05314 C 0.659267 -0.671043 1.449862 H 1.797831 -0.558532 1.376768 H 0.388683 -1.717043 1.696648 H 0.376983 -0.273305 2.372371 C -0.205579 -0.228455 0.289171 O 0.143788 -0.013306 -0.874171 N -1.503696 -0.043447 0.667585 H -1.864939 -0.649850 1.393775 C -2.585596 0.459502 -0.181942 H -3.016133 -0.391047 -0.808278 H -3.321068 0.862175 0.508884 H -2.258510 1.248107 -0.837232 NMA-30water-NPT-pos-1_00738 FINAL SINGLE POINT ENERGY -248.222676895656 Magnitude (Debye) : 3.99299 C 0.653449 -0.668392 1.452294 H 1.802028 -0.562766 1.356602 H 0.405725 -1.718353 1.716058 H 0.391311 -0.280032 2.378384 C -0.205750 -0.231929 0.293928 O 0.141399 -0.011051 -0.869238 N -1.512847 -0.039145 0.677498 H -1.877476 -0.662931 1.376598 C -2.593793 0.464325 -0.171138 H -3.036349 -0.362046 -0.801699 H -3.315175 0.860264 0.532376 H -2.242744 1.245297 -0.831685 NMA-30water-NPT-pos-1_00739 FINAL SINGLE POINT ENERGY -248.224622190203 Magnitude (Debye) : 3.93287 C 0.649188 -0.667136 1.453930 H 1.787038 -0.568656 1.333253 H 0.426580 -1.718565 1.726832 H 0.400570 -0.270386 2.397673 C -0.207005 -0.235027 0.298830 O 0.139306 -0.008748 -0.864218 N -1.521611 -0.035225 0.686855 H -1.888460 -0.673897 1.363220 C -2.601859 0.468277 -0.160735 H -3.053540 -0.327066 -0.789445 H -3.312026 0.857840 0.551932 H -2.225415 1.243355 -0.826600 NMA-30water-NPT-pos-1_00740 FINAL SINGLE POINT ENERGY -248.227181345285 Magnitude (Debye) : 3.87796 C 0.646381 -0.667113 1.455164 H 1.754858 -0.575299 1.307466 H 0.449830 -1.717704 1.729005 H 0.406196 -0.246984 2.424405 C -0.209591 -0.237679 0.303902 O 0.137481 -0.006431 -0.859064 N -1.529733 -0.031703 0.695476 H -1.898430 -0.684387 1.355642 C -2.609442 0.471787 -0.150731 H -3.068976 -0.290684 -0.773936 H -3.312392 0.856413 0.567708 H -2.208265 1.241496 -0.820268 NMA-30water-NPT-pos-1_00741 FINAL SINGLE POINT ENERGY -248.227728048219 Magnitude (Debye) : 3.83312 C 0.644533 -0.667952 1.456654 H 1.711846 -0.581333 1.279528 H 0.473712 -1.716455 1.723566 H 0.410502 -0.214855 2.449125 C -0.213691 -0.239821 0.309126 O 0.135886 -0.004131 -0.853705 N -1.537053 -0.028661 0.703300 H -1.907347 -0.694937 1.354444 C -2.616169 0.475363 -0.141028 H -3.084688 -0.258513 -0.758726 H -3.316668 0.857355 0.579952 H -2.192953 1.239084 -0.811219 NMA-30water-NPT-pos-1_00742 FINAL SINGLE POINT ENERGY -248.226228364457 Magnitude (Debye) : 3.80209 C 0.642839 -0.669240 1.458987 H 1.668656 -0.585026 1.248930 H 0.496338 -1.716136 1.712246 H 0.415467 -0.179368 2.463552 C -0.219415 -0.241403 0.314424 O 0.134469 -0.001879 -0.848044 N -1.543538 -0.026262 0.710400 H -1.914532 -0.704747 1.358725 C -2.621759 0.479446 -0.131460 H -3.102747 -0.235661 -0.747361 H -3.324748 0.861665 0.588797 H -2.180772 1.236003 -0.798685 NMA-30water-NPT-pos-1_00743 FINAL SINGLE POINT ENERGY -248.225359944903 Magnitude (Debye) : 3.78608 C 0.640374 -0.670622 1.462542 H 1.637909 -0.584572 1.214313 H 0.515992 -1.718320 1.697159 H 0.422336 -0.145058 2.462679 C -0.226785 -0.242396 0.319672 O 0.133167 0.000297 -0.841969 N -1.549265 -0.024695 0.716927 H -1.919008 -0.712180 1.366727 C -2.626146 0.484242 -0.121907 H -3.123986 -0.224674 -0.741631 H -3.336006 0.869817 0.594151 H -2.172468 1.232776 -0.782847 NMA-30water-NPT-pos-1_00744 FINAL SINGLE POINT ENERGY -248.227397335505 Magnitude (Debye) : 3.78369 C 0.636586 -0.671848 1.467400 H 1.627832 -0.578723 1.174571 H 0.531458 -1.724103 1.680384 H 0.431616 -0.115124 2.445056 C -0.235744 -0.242785 0.324726 O 0.131904 0.002374 -0.835371 N -1.554379 -0.024120 0.723044 H -1.919975 -0.715606 1.376716 C -2.629539 0.489633 -0.112384 H -3.147093 -0.224449 -0.740517 H -3.349410 0.881729 0.595767 H -2.168160 1.230480 -0.764827 NMA-30water-NPT-pos-1_00745 FINAL SINGLE POINT ENERGY -248.230542234850 Magnitude (Debye) : 3.79268 C 0.631747 -0.672793 1.473199 H 1.636279 -0.567498 1.130905 H 0.542224 -1.733361 1.663647 H 0.443143 -0.091101 2.412649 C -0.246149 -0.242580 0.329468 O 0.130605 0.004334 -0.828173 N -1.559039 -0.024608 0.728861 H -1.917184 -0.714098 1.387666 C -2.632339 0.495256 -0.103010 H -3.169051 -0.231167 -0.740900 H -3.363715 0.896858 0.593444 H -2.167410 1.230508 -0.746448 NMA-30water-NPT-pos-1_00746 FINAL SINGLE POINT ENERGY -248.231320246047 Magnitude (Debye) : 3.81107 C 0.626762 -0.673507 1.479098 H 1.653019 -0.552196 1.087254 H 0.548414 -1.744496 1.648225 H 0.456117 -0.072459 2.370786 C -0.257790 -0.241813 0.333834 O 0.129198 0.006167 -0.820350 N -1.563387 -0.026121 0.734407 H -1.911073 -0.707749 1.399595 C -2.634985 0.500688 -0.093924 H -3.186463 -0.240254 -0.739251 H -3.377691 0.914382 0.587250 H -2.169439 1.234150 -0.729770 NMA-30water-NPT-pos-1_00747 FINAL SINGLE POINT ENERGY -248.229026911048 Magnitude (Debye) : 3.83727 C 0.622578 -0.674253 1.483945 H 1.666940 -0.534747 1.048421 H 0.550544 -1.754916 1.635063 H 0.469193 -0.056301 2.327825 C -0.270410 -0.240545 0.337835 O 0.127618 0.007877 -0.811935 N -1.567528 -0.028518 0.739626 H -1.902685 -0.697618 1.413519 C -2.637810 0.505593 -0.085243 H -3.196647 -0.247867 -0.732900 H -3.390327 0.933394 0.577687 H -2.173468 1.242066 -0.716481 NMA-30water-NPT-pos-1_00748 FINAL SINGLE POINT ENERGY -248.226305875103 Magnitude (Debye) : 3.87050 C 0.619842 -0.675429 1.486559 H 1.670290 -0.517110 1.018275 H 0.549261 -1.761968 1.624946 H 0.480841 -0.038007 2.293422 C -0.283721 -0.238866 0.341544 O 0.125814 0.009482 -0.803015 N -1.571537 -0.031597 0.744415 H -1.893389 -0.685277 1.431038 C -2.640974 0.509798 -0.077077 H -3.198116 -0.251540 -0.720528 H -3.400973 0.953068 0.565739 H -2.179040 1.253849 -0.707388 NMA-30water-NPT-pos-1_00749 FINAL SINGLE POINT ENERGY -248.226206502220 Magnitude (Debye) : 3.91026 C 0.618814 -0.677307 1.486116 H 1.659436 -0.500956 0.999037 H 0.545183 -1.763844 1.618613 H 0.490034 -0.013941 2.274561 C -0.297418 -0.236885 0.345074 O 0.123742 0.011016 -0.793712 N -1.575483 -0.035148 0.748678 H -1.884443 -0.672046 1.453525 C -2.644454 0.513319 -0.069533 H -3.190724 -0.250387 -0.702244 H -3.409378 0.972752 0.552777 H -2.186108 1.267953 -0.702253 NMA-30water-NPT-pos-1_00750 FINAL SINGLE POINT ENERGY -248.228497653054 Magnitude (Debye) : 3.95528 C 0.619377 -0.679713 1.482490 H 1.634558 -0.487513 0.991130 H 0.538818 -1.760157 1.616789 H 0.496758 0.015070 2.271727 C -0.311180 -0.234718 0.348537 O 0.121366 0.012521 -0.784162 N -1.579472 -0.039021 0.752413 H -1.876598 -0.658228 1.481243 C -2.648084 0.516341 -0.062683 H -3.175722 -0.245190 -0.679577 H -3.415640 0.991964 0.540374 H -2.194853 1.282090 -0.700068 NMA-30water-NPT-pos-1_00751 FINAL SINGLE POINT ENERGY -248.230085088111 Magnitude (Debye) : 4.00362 C 0.621076 -0.682030 1.476234 H 1.599539 -0.477389 0.993066 H 0.530543 -1.752045 1.620134 H 0.501759 0.043540 2.279557 C -0.324674 -0.232479 0.352029 O 0.118653 0.014049 -0.774504 N -1.583666 -0.043146 0.755742 H -1.869968 -0.642872 1.512896 C -2.651619 0.519188 -0.056515 H -3.155777 -0.238442 -0.655427 H -3.420081 1.010317 0.530058 H -2.205372 1.293896 -0.699568 NMA-30water-NPT-pos-1_00752 FINAL SINGLE POINT ENERGY -248.228797389864 Magnitude (Debye) : 4.05329 C 0.623161 -0.683530 1.468265 H 1.562128 -0.470305 1.001233 H 0.520613 -1.741767 1.629146 H 0.505852 0.064649 2.290955 C -0.337562 -0.230273 0.355614 O 0.115568 0.015653 -0.764869 N -1.588274 -0.047504 0.758898 H -1.864253 -0.624287 1.545975 C -2.654805 0.522266 -0.050897 H -3.134682 -0.234026 -0.633718 H -3.423090 1.027397 0.523089 H -2.217429 1.301544 -0.699708 NMA-30water-NPT-pos-1_00753 FINAL SINGLE POINT ENERGY -248.225922104525 Magnitude (Debye) : 4.10171 C 0.624643 -0.683710 1.459605 H 1.533435 -0.464948 1.010086 H 0.509228 -1.731812 1.644006 H 0.509532 0.073248 2.300228 C -0.349520 -0.228193 0.359334 O 0.112080 0.017383 -0.755392 N -1.593504 -0.052079 0.762141 H -1.859114 -0.600893 1.577704 C -2.657458 0.525947 -0.045625 H -3.116438 -0.236017 -0.618349 H -3.424992 1.042651 0.520280 H -2.230332 1.304132 -0.699971 NMA-30water-NPT-pos-1_00754 FINAL SINGLE POINT ENERGY -248.225221334691 Magnitude (Debye) : 4.14553 C 0.624544 -0.682407 1.451164 H 1.524580 -0.459579 1.013847 H 0.496696 -1.723831 1.664376 H 0.512948 0.066940 2.304074 C -0.360258 -0.226318 0.363229 O 0.108162 0.019283 -0.746217 N -1.599519 -0.056817 0.765674 H -1.854485 -0.571890 1.606040 C -2.659565 0.530386 -0.040539 H -3.103827 -0.246532 -0.611511 H -3.425991 1.055362 0.521948 H -2.242979 1.301808 -0.700484 NMA-30water-NPT-pos-1_00755 FINAL SINGLE POINT ENERGY -248.228001365028 Magnitude (Debye) : 4.18237 C 0.622432 -0.679718 1.443461 H 1.539893 -0.453729 1.009938 H 0.483592 -1.717951 1.689189 H 0.516005 0.046144 2.301611 C -0.369549 -0.224709 0.367353 O 0.103794 0.021396 -0.737504 N -1.606403 -0.061614 0.769579 H -1.850686 -0.537506 1.630346 C -2.661313 0.535378 -0.035628 H -3.097458 -0.264048 -0.612507 H -3.426191 1.064723 0.527947 H -2.254005 1.295634 -0.701948 NMA-30water-NPT-pos-1_00756 FINAL SINGLE POINT ENERGY -248.230769265176 Magnitude (Debye) : 4.21292 C 0.618725 -0.675877 1.436470 H 1.573096 -0.449245 1.000737 H 0.470776 -1.712890 1.716571 H 0.518450 0.013932 2.294331 C -0.377246 -0.223410 0.371780 O 0.098963 0.023756 -0.729421 N -1.614138 -0.066328 0.773797 H -1.848369 -0.498848 1.651576 C -2.663010 0.540421 -0.031015 H -3.096158 -0.283925 -0.618250 H -3.425639 1.070015 0.537778 H -2.262043 1.287233 -0.705363 NMA-30water-NPT-pos-1_00757 FINAL SINGLE POINT ENERGY -248.230438155111 Magnitude (Debye) : 4.23800 C 0.614332 -0.671276 1.429803 H 1.611912 -0.449000 0.991131 H 0.459187 -1.706755 1.744039 H 0.519905 -0.024234 2.286141 C -0.383295 -0.222442 0.376593 O 0.093662 0.026395 -0.722134 N -1.622608 -0.070813 0.778149 H -1.848312 -0.457453 1.671861 C -2.664946 0.544921 -0.026872 H -3.098148 -0.300603 -0.624905 H -3.424374 1.070798 0.550709 H -2.266044 1.278244 -0.711562 NMA-30water-NPT-pos-1_00758 FINAL SINGLE POINT ENERGY -248.228006081113 Magnitude (Debye) : 4.25584 C 0.610130 -0.666471 1.422983 H 1.644769 -0.455116 0.985375 H 0.449577 -1.698007 1.768883 H 0.519932 -0.061347 2.282852 C -0.387739 -0.221799 0.381859 O 0.087883 0.029340 -0.715781 N -1.631633 -0.074962 0.782425 H -1.851102 -0.414666 1.693433 C -2.667302 0.548399 -0.023366 H -3.101958 -0.309555 -0.629265 H -3.422457 1.067047 0.565876 H -2.265578 1.269770 -0.720687 NMA-30water-NPT-pos-1_00759 FINAL SINGLE POINT ENERGY -248.226575070437 Magnitude (Debye) : 4.26283 C 0.606730 -0.662013 1.415686 H 1.663828 -0.468364 0.985898 H 0.442328 -1.686130 1.788636 H 0.518239 -0.090903 2.290046 C -0.390708 -0.221442 0.387596 O 0.081616 0.032601 -0.710452 N -1.641005 -0.078750 0.786488 H -1.856827 -0.371135 1.717239 C -2.670118 0.550590 -0.020644 H -3.106786 -0.308221 -0.629380 H -3.420009 1.059206 0.582362 H -2.260980 1.262081 -0.731871 NMA-30water-NPT-pos-1_00760 FINAL SINGLE POINT ENERGY -248.227824422956 Magnitude (Debye) : 4.25555 C 0.604440 -0.658205 1.408009 H 1.665394 -0.488308 0.993351 H 0.437396 -1.671857 1.801475 H 0.514976 -0.109521 2.309494 C -0.392401 -0.221289 0.393754 O 0.074843 0.036179 -0.706179 N -1.650529 -0.082235 0.790353 H -1.864949 -0.326771 1.742144 C -2.673328 0.551463 -0.018820 H -3.112588 -0.296249 -0.624721 H -3.417224 1.048151 0.599267 H -2.253256 1.254761 -0.743352 NMA-30water-NPT-pos-1_00761 FINAL SINGLE POINT ENERGY -248.230204205014 Magnitude (Debye) : 4.23307 C 0.603268 -0.655026 1.400594 H 1.649835 -0.513575 1.006819 H 0.434320 -1.657031 1.806500 H 0.510839 -0.117861 2.337276 C -0.393079 -0.221214 0.400215 O 0.067539 0.040057 -0.702939 N -1.660035 -0.085523 0.794162 H -1.874470 -0.281185 1.765360 C -2.676788 0.551194 -0.017932 H -3.120088 -0.275489 -0.616197 H -3.414359 1.035093 0.615760 H -2.243780 1.247159 -0.752963 NMA-30water-NPT-pos-1_00762 FINAL SINGLE POINT ENERGY -248.231006230560 Magnitude (Debye) : 4.19728 C 0.602910 -0.652272 1.394426 H 1.621830 -0.542067 1.023869 H 0.432263 -1.644223 1.803798 H 0.506821 -0.118965 2.365950 C -0.393044 -0.221064 0.406801 O 0.059681 0.044206 -0.700663 N -1.669371 -0.088732 0.798092 H -1.884256 -0.234212 1.783796 C -2.680314 0.550118 -0.017903 H -3.130753 -0.249808 -0.606071 H -3.411670 1.021449 0.631121 H -2.233938 1.238858 -0.758739 NMA-30water-NPT-pos-1_00763 FINAL SINGLE POINT ENERGY -248.229175311443 Magnitude (Debye) : 4.15256 C 0.602725 -0.649745 1.390528 H 1.590691 -0.571234 1.040558 H 0.430095 -1.636196 1.794307 H 0.503861 -0.116146 2.388211 C -0.392627 -0.220667 0.413301 O 0.051248 0.048583 -0.699256 N -1.678389 -0.091959 0.802254 H -1.893332 -0.186162 1.795441 C -2.683709 0.548662 -0.018517 H -3.146584 -0.224457 -0.597576 H -3.409350 1.008687 0.644740 H -2.224845 1.229965 -0.759409 NMA-30water-NPT-pos-1_00764 FINAL SINGLE POINT ENERGY -248.226849125680 Magnitude (Debye) : 4.10375 C 0.601822 -0.647337 1.389752 H 1.569033 -0.598623 1.052003 H 0.426578 -1.635206 1.779443 H 0.502637 -0.111967 2.399050 C -0.392156 -0.219859 0.419501 O 0.042226 0.053136 -0.698609 N -1.686945 -0.095276 0.806635 H -1.901066 -0.137751 1.800191 C -2.686814 0.547209 -0.019479 H -3.169429 -0.204570 -0.593902 H -3.407493 0.998162 0.656107 H -2.217180 1.221159 -0.754670 NMA-30water-NPT-pos-1_00765 FINAL SINGLE POINT ENERGY -248.227613874689 Magnitude (Debye) : 4.05478 C 0.599486 -0.645039 1.392579 H 1.567136 -0.622614 1.054351 H 0.420666 -1.642220 1.760612 H 0.503508 -0.107998 2.396353 C -0.391933 -0.218495 0.425198 O 0.032610 0.057808 -0.698606 N -1.694897 -0.098733 0.811085 H -1.907200 -0.089844 1.799929 C -2.689592 0.545929 -0.020537 H -3.199756 -0.193010 -0.596649 H -3.406076 0.990975 0.664791 H -2.211145 1.213579 -0.745239 NMA-30water-NPT-pos-1_00766 FINAL SINGLE POINT ENERGY -248.230888316771 Magnitude (Debye) : 4.00890 C 0.595768 -0.642965 1.398926 H 1.585291 -0.642589 1.047339 H 0.411837 -1.656363 1.738846 H 0.506522 -0.104736 2.380972 C -0.392198 -0.216459 0.430214 O 0.022405 0.062537 -0.699132 N -1.702114 -0.102369 0.815363 H -1.911727 -0.043186 1.797801 C -2.692186 0.544691 -0.021579 H -3.235675 -0.189095 -0.604817 H -3.404979 0.987864 0.670431 H -2.206529 1.208575 -0.732697 NMA-30water-NPT-pos-1_00767 FINAL SINGLE POINT ENERGY -248.232572261917 Magnitude (Debye) : 3.96693 C 0.591486 -0.641423 1.408114 H 1.613607 -0.658301 1.034389 H 0.400220 -1.674940 1.714797 H 0.511439 -0.101432 2.356826 C -0.393114 -0.213666 0.434391 O 0.011627 0.067266 -0.700063 N -1.708499 -0.106213 0.819237 H -1.914649 0.001671 1.796848 C -2.694875 0.543153 -0.022625 H -3.273236 -0.189434 -0.615384 H -3.404027 0.989180 0.672764 H -2.202891 1.207394 -0.719092 NMA-30water-NPT-pos-1_00768 FINAL SINGLE POINT ENERGY -248.230964521803 Magnitude (Debye) : 3.92531 C 0.587613 -0.640903 1.419062 H 1.639536 -0.669443 1.020140 H 0.386463 -1.694149 1.689063 H 0.517777 -0.095922 2.330806 C -0.394760 -0.210073 0.437608 O 0.000301 0.071944 -0.701274 N -1.714017 -0.110277 0.822586 H -1.915725 0.044237 1.798581 C -2.697959 0.540964 -0.023752 H -3.307804 -0.189967 -0.624859 H -3.403047 0.994919 0.671680 H -2.199842 1.210772 -0.706365 NMA-30water-NPT-pos-1_00769 FINAL SINGLE POINT ENERGY -248.228190634214 Magnitude (Debye) : 3.87795 C 0.584820 -0.641958 1.430526 H 1.653600 -0.675763 1.008452 H 0.371459 -1.710149 1.662567 H 0.524939 -0.085026 2.311508 C -0.397145 -0.205671 0.439790 O -0.011535 0.076530 -0.702639 N -1.718705 -0.114538 0.825450 H -1.914407 0.083818 1.802348 C -2.701642 0.537927 -0.025045 H -3.335399 -0.187540 -0.630521 H -3.401925 1.004805 0.667275 H -2.197347 1.218574 -0.695781 NMA-30water-NPT-pos-1_00770 FINAL SINGLE POINT ENERGY -248.227484251976 Magnitude (Debye) : 3.82007 C 0.583381 -0.644973 1.441442 H 1.650844 -0.677237 1.001779 H 0.356088 -1.720049 1.636733 H 0.532456 -0.066297 2.305798 C -0.400227 -0.200486 0.440923 O -0.023829 0.080994 -0.704049 N -1.722663 -0.118930 0.827990 H -1.910034 0.119427 1.805951 C -2.705990 0.534061 -0.026578 H -3.353438 -0.180553 -0.630946 H -3.400638 1.018353 0.659877 H -2.195869 1.229642 -0.687675 NMA-30water-NPT-pos-1_00771 FINAL SINGLE POINT ENERGY -248.229487417182 Magnitude (Debye) : 3.75045 C 0.583212 -0.649896 1.451281 H 1.630596 -0.674130 1.001107 H 0.341012 -1.722563 1.613431 H 0.540156 -0.040595 2.314797 C -0.403941 -0.194579 0.441067 O -0.036515 0.085322 -0.705421 N -1.726020 -0.123359 0.830395 H -1.902159 0.149961 1.806988 C -2.710921 0.529596 -0.028384 H -3.361037 -0.169096 -0.626131 H -3.399225 1.034904 0.650020 H -2.196224 1.242021 -0.681606 NMA-30water-NPT-pos-1_00772 FINAL SINGLE POINT ENERGY -248.231622617855 Magnitude (Debye) : 3.67227 C 0.583917 -0.656167 1.460111 H 1.596274 -0.666982 1.005864 H 0.326535 -1.718313 1.594752 H 0.548022 -0.012712 2.333539 C -0.408220 -0.188035 0.440366 O -0.049514 0.089510 -0.706717 N -1.728908 -0.127724 0.832788 H -1.890790 0.174539 1.804089 C -2.716231 0.524930 -0.030414 H -3.359158 -0.154950 -0.617504 H -3.397748 1.053631 0.638378 H -2.199231 1.253446 -0.676811 NMA-30water-NPT-pos-1_00773 FINAL SINGLE POINT ENERGY -248.231039214875 Magnitude (Debye) : 3.59308 C 0.584819 -0.662917 1.468351 H 1.555465 -0.656538 1.013666 H 0.312538 -1.709733 1.582697 H 0.555927 0.010905 2.354681 C -0.413007 -0.180977 0.439037 O -0.062733 0.093567 -0.707950 N -1.731442 -0.131933 0.835186 H -1.876482 0.192784 1.797546 C -2.721614 0.520573 -0.032491 H -3.350619 -0.141497 -0.607860 H -3.396267 1.073535 0.625683 H -2.205356 1.261901 -0.672676 NMA-30water-NPT-pos-1_00774 FINAL SINGLE POINT ENERGY -248.227839425904 Magnitude (Debye) : 3.52270 C 0.585000 -0.669243 1.476497 H 1.519352 -0.643576 1.020291 H 0.298562 -1.700466 1.578863 H 0.563521 0.024785 2.372050 C -0.418261 -0.173559 0.437356 O -0.076070 0.097514 -0.709177 N -1.733708 -0.135919 0.837494 H -1.860254 0.204933 1.789293 C -2.726699 0.517073 -0.034316 H -3.339684 -0.133247 -0.600971 H -3.394851 1.093448 0.612644 H -2.214472 1.266025 -0.669049 NMA-30water-NPT-pos-1_00775 FINAL SINGLE POINT ENERGY -248.225658032875 Magnitude (Debye) : 3.47030 C 0.583539 -0.674426 1.484933 H 1.499381 -0.628756 1.020971 H 0.284109 -1.694217 1.584167 H 0.570311 0.025713 2.382041 C -0.423938 -0.165962 0.435619 O -0.089416 0.101381 -0.710480 N -1.735770 -0.139632 0.839537 H -1.843400 0.211737 1.782318 C -2.731142 0.514876 -0.035548 H -3.330706 -0.134467 -0.600389 H -3.393630 1.112091 0.599907 H -2.225774 1.265339 -0.666383 NMA-30water-NPT-pos-1_00776 FINAL SINGLE POINT ENERGY -248.227133930780 Magnitude (Debye) : 3.44247 C 0.580004 -0.678048 1.493670 H 1.500700 -0.612822 1.013559 H 0.269129 -1.693331 1.598665 H 0.575789 0.013016 2.383781 C -0.429978 -0.158387 0.434101 O -0.102665 0.105203 -0.711943 N -1.737680 -0.143023 0.841137 H -1.827250 0.214101 1.779578 C -2.734785 0.514143 -0.035963 H -3.326014 -0.147023 -0.607564 H -3.392860 1.128181 0.588040 H -2.237864 1.260249 -0.665700 NMA-30water-NPT-pos-1_00777 FINAL SINGLE POINT ENERGY -248.229686288640 Magnitude (Debye) : 3.44190 C 0.574712 -0.680038 1.502178 H 1.518426 -0.597116 1.000722 H 0.254369 -1.697791 1.621481 H 0.579556 -0.011404 2.379088 C -0.436289 -0.151031 0.433022 O -0.115723 0.109015 -0.713629 N -1.739494 -0.146025 0.842197 H -1.812972 0.212605 1.782743 C -2.737732 0.514643 -0.035577 H -3.324703 -0.169008 -0.620678 H -3.392963 1.140593 0.577553 H -2.248988 1.251855 -0.668387 NMA-30water-NPT-pos-1_00778 FINAL SINGLE POINT ENERGY -248.229620172611 Magnitude (Debye) : 3.46534 C 0.568388 -0.680675 1.509545 H 1.541885 -0.583561 0.988051 H 0.241277 -1.705342 1.650895 H 0.581396 -0.043127 2.372505 C -0.442743 -0.144081 0.432520 O -0.128509 0.112848 -0.715559 N -1.741290 -0.148531 0.842771 H -1.801501 0.207175 1.791417 C -2.740260 0.515857 -0.034604 H -3.323655 -0.195654 -0.635536 H -3.394498 1.148538 0.568901 H -2.257433 1.241535 -0.675778 NMA-30water-NPT-pos-1_00779 FINAL SINGLE POINT ENERGY -248.227017555479 Magnitude (Debye) : 3.50431 C 0.561682 -0.680501 1.514789 H 1.560954 -0.574036 0.980783 H 0.231503 -1.712603 1.684570 H 0.581313 -0.075788 2.370822 C -0.449195 -0.137697 0.432653 O -0.140961 0.116722 -0.717717 N -1.743164 -0.150409 0.843047 H -1.793585 0.197167 1.803378 C -2.742641 0.517214 -0.033339 H -3.319599 -0.221573 -0.647560 H -3.398057 1.151664 0.562451 H -2.262007 1.230392 -0.688592 NMA-30water-NPT-pos-1_00780 FINAL SINGLE POINT ENERGY -248.225103033888 Magnitude (Debye) : 3.54903 C 0.554990 -0.680108 1.517155 H 1.568958 -0.569878 0.982217 H 0.226350 -1.716423 1.719866 H 0.579483 -0.103005 2.380824 C -0.455502 -0.132007 0.433409 O -0.153029 0.120647 -0.720049 N -1.745217 -0.151531 0.843274 H -1.789855 0.181808 1.815655 C -2.745029 0.518270 -0.032078 H -3.310457 -0.242482 -0.653263 H -3.404104 1.150053 0.558408 H -2.262419 1.218792 -0.706419 NMA-30water-NPT-pos-1_00781 FINAL SINGLE POINT ENERGY -248.226232049320 Magnitude (Debye) : 3.59249 C 0.548475 -0.679820 1.516450 H 1.563026 -0.571723 0.993551 H 0.226419 -1.714818 1.754190 H 0.576069 -0.121394 2.405131 C -0.461548 -0.127105 0.434723 O -0.164678 0.124622 -0.722480 N -1.747538 -0.151806 0.843673 H -1.790852 0.160641 1.825752 C -2.747432 0.518785 -0.031076 H -3.295721 -0.255937 -0.650823 H -3.412833 1.144119 0.556728 H -2.259353 1.206329 -0.727583 NMA-30water-NPT-pos-1_00782 FINAL SINGLE POINT ENERGY -248.229087063629 Magnitude (Debye) : 3.63274 C 0.542110 -0.679554 1.513210 H 1.543914 -0.579498 1.014034 H 0.231501 -1.707346 1.785311 H 0.571038 -0.131933 2.439639 C -0.467260 -0.123050 0.436508 O -0.175880 0.128637 -0.724919 N -1.750185 -0.151187 0.844379 H -1.797020 0.133763 1.832476 C -2.749746 0.518716 -0.030510 H -3.276398 -0.261559 -0.640189 H -3.424061 1.134466 0.557081 H -2.254183 1.192217 -0.749495 NMA-30water-NPT-pos-1_00783 FINAL SINGLE POINT ENERGY -248.230560850180 Magnitude (Debye) : 3.67338 C 0.535660 -0.678971 1.508478 H 1.516103 -0.592431 1.041010 H 0.240594 -1.695101 1.811580 H 0.564183 -0.138036 2.475826 C -0.472610 -0.119876 0.438665 O -0.186612 0.132677 -0.727274 N -1.753174 -0.149681 0.845412 H -1.808674 0.101799 1.836196 C -2.751794 0.518184 -0.030428 H -3.254857 -0.261104 -0.623059 H -3.437222 1.121773 0.558877 H -2.248508 1.175858 -0.769324 NMA-30water-NPT-pos-1_00784 FINAL SINGLE POINT ENERGY -248.229059879894 Magnitude (Debye) : 3.72142 C 0.528640 -0.677713 1.503420 H 1.487867 -0.609130 1.070015 H 0.252036 -1.680473 1.832059 H 0.555287 -0.142864 2.505099 C -0.477601 -0.117594 0.441091 O -0.196858 0.136726 -0.729450 N -1.756477 -0.147322 0.846695 H -1.825977 0.065686 1.838559 C -2.753360 0.517433 -0.030709 H -3.234570 -0.258381 -0.602718 H -3.451430 1.106743 0.561357 H -2.243710 1.157264 -0.784676 NMA-30water-NPT-pos-1_00785 FINAL SINGLE POINT ENERGY -248.226302541394 Magnitude (Debye) : 3.78312 C 0.520393 -0.675505 1.499024 H 1.469858 -0.627888 1.095634 H 0.263725 -1.666687 1.846493 H 0.544220 -0.148131 2.521354 C -0.482256 -0.116195 0.443675 O -0.206609 0.140767 -0.731347 N -1.760023 -0.144162 0.848104 H -1.848898 0.026370 1.841674 C -2.754229 0.516759 -0.031089 H -3.219509 -0.258550 -0.583407 H -3.465643 1.090121 0.563731 H -2.240647 1.137216 -0.794089 NMA-30water-NPT-pos-1_00786 FINAL SINGLE POINT ENERGY -248.225871655329 Magnitude (Debye) : 3.86071 C 0.510450 -0.672173 1.495882 H 1.470256 -0.647234 1.113782 H 0.273495 -1.657069 1.855088 H 0.530972 -0.154058 2.521606 C -0.486599 -0.115651 0.446292 O -0.215863 0.144780 -0.732857 N -1.763718 -0.140249 0.849547 H -1.877134 -0.015454 1.846932 C -2.754274 0.516356 -0.031261 H -3.212928 -0.266270 -0.568894 H -3.478870 1.072724 0.565327 H -2.239519 1.117203 -0.797303 NMA-30water-NPT-pos-1_00787 FINAL SINGLE POINT ENERGY -248.228088911597 Magnitude (Debye) : 3.95084 C 0.499010 -0.667690 1.494045 H 1.488700 -0.666196 1.124031 H 0.279570 -1.654042 1.858106 H 0.515656 -0.159616 2.505945 C -0.490656 -0.115909 0.448796 O -0.224628 0.148742 -0.733872 N -1.767475 -0.135623 0.851045 H -1.909992 -0.059404 1.853989 C -2.753569 0.516129 -0.031023 H -3.215917 -0.283139 -0.560735 H -3.490375 1.055456 0.565694 H -2.239888 1.099217 -0.795310 NMA-30water-NPT-pos-1_00788 FINAL SINGLE POINT ENERGY -248.229644480125 Magnitude (Debye) : 4.04342 C 0.486920 -0.662282 1.493103 H 1.516256 -0.683910 1.129131 H 0.280887 -1.658186 1.855494 H 0.498491 -0.162670 2.477557 C -0.494461 -0.116901 0.451026 O -0.232913 0.152632 -0.734286 N -1.771248 -0.130330 0.852745 H -1.946307 -0.105198 1.860631 C -2.752421 0.515623 -0.030346 H -3.226868 -0.306557 -0.557713 H -3.499802 1.039276 0.564659 H -2.240851 1.085415 -0.790116 NMA-30water-NPT-pos-1_00789 FINAL SINGLE POINT ENERGY -248.228447660542 Magnitude (Debye) : 4.12289 C 0.475179 -0.656478 1.492404 H 1.541529 -0.699307 1.132469 H 0.277131 -1.667919 1.846865 H 0.479767 -0.160052 2.442779 C -0.498071 -0.118546 0.452819 O -0.240728 0.156430 -0.734018 N -1.775031 -0.124438 0.854861 H -1.984496 -0.152373 1.863666 C -2.751280 0.514198 -0.029319 H -3.242414 -0.331228 -0.557022 H -3.507172 1.025145 0.562330 H -2.241409 1.077668 -0.784137 NMA-30water-NPT-pos-1_00790 FINAL SINGLE POINT ENERGY -248.226048036395 Magnitude (Debye) : 4.17428 C 0.464553 -0.651023 1.491221 H 1.555627 -0.711232 1.136449 H 0.268525 -1.680052 1.831868 H 0.459766 -0.147941 2.410311 C -0.501580 -0.120760 0.454041 O -0.248079 0.160121 -0.733021 N -1.778850 -0.118039 0.857588 H -2.022779 -0.200189 1.860232 C -2.750583 0.511292 -0.028088 H -3.258879 -0.351681 -0.555906 H -3.512786 1.013958 0.559029 H -2.240982 1.077012 -0.779295 NMA-30water-NPT-pos-1_00791 FINAL SINGLE POINT ENERGY -248.225689870738 Magnitude (Debye) : 4.18934 C 0.455478 -0.646648 1.488964 H 1.553696 -0.718686 1.142194 H 0.255556 -1.690878 1.810680 H 0.438674 -0.123269 2.388216 C -0.505117 -0.123464 0.454601 O -0.254960 0.163701 -0.731289 N -1.782727 -0.111237 0.861032 H -2.059463 -0.247742 1.848801 C -2.750648 0.506595 -0.026838 H -3.273248 -0.363943 -0.552571 H -3.517046 1.006451 0.555201 H -2.239846 1.083216 -0.776206 NMA-30water-NPT-pos-1_00792 FINAL SINGLE POINT ENERGY -248.228509301488 Magnitude (Debye) : 4.16821 C 0.448075 -0.643766 1.485510 H 1.534885 -0.720976 1.149714 H 0.238771 -1.697225 1.784300 H 0.416600 -0.086120 2.379359 C -0.508840 -0.126581 0.454466 O -0.261358 0.167173 -0.728861 N -1.786655 -0.104134 0.865172 H -2.093215 -0.294221 1.829605 C -2.751639 0.500112 -0.025777 H -3.283574 -0.366137 -0.546409 H -3.520265 1.003098 0.551281 H -2.239168 1.094747 -0.774005 NMA-30water-NPT-pos-1_00793 FINAL SINGLE POINT ENERGY -248.231990422136 Magnitude (Debye) : 4.11813 C 0.442143 -0.642293 1.481311 H 1.502252 -0.717813 1.158015 H 0.218647 -1.697234 1.754550 H 0.393799 -0.040964 2.379717 C -0.512913 -0.130039 0.453665 O -0.267251 0.170550 -0.725817 N -1.790585 -0.096808 0.869870 H -2.123249 -0.339171 1.804578 C -2.753588 0.492140 -0.025091 H -3.289140 -0.358607 -0.537978 H -3.522512 1.004019 0.547588 H -2.240582 1.109206 -0.770909 NMA-30water-NPT-pos-1_00794 FINAL SINGLE POINT ENERGY -248.232933499270 Magnitude (Debye) : 4.05084 C 0.437123 -0.641738 1.477114 H 1.462904 -0.709395 1.165077 H 0.195535 -1.690756 1.723855 H 0.370820 0.005084 2.381800 C -0.517485 -0.133768 0.452271 O -0.272614 0.173854 -0.722261 N -1.794423 -0.089311 0.874899 H -2.149359 -0.382658 1.776813 C -2.756412 0.483214 -0.024863 H -3.290569 -0.343902 -0.528940 H -3.523573 1.008911 0.544267 H -2.245555 1.123994 -0.765095 NMA-30water-NPT-pos-1_00795 FINAL SINGLE POINT ENERGY -248.230661341866 Magnitude (Debye) : 3.97913 C 0.432134 -0.641442 1.473620 H 1.427580 -0.696403 1.167971 H 0.169693 -1.679355 1.694892 H 0.348411 0.045082 2.378942 C -0.522664 -0.137697 0.450384 O -0.277424 0.177109 -0.718313 N -1.798069 -0.081666 0.880021 H -2.171709 -0.425210 1.749595 C -2.759950 0.474039 -0.025019 H -3.289840 -0.326580 -0.521950 H -3.523057 1.017057 0.541309 H -2.254898 1.136920 -0.755426 NMA-30water-NPT-pos-1_00796 FINAL SINGLE POINT ENERGY -248.228077381783 Magnitude (Debye) : 3.91190 C 0.426224 -0.640774 1.471299 H 1.407635 -0.679769 1.163676 H 0.141411 -1.665840 1.670220 H 0.327322 0.073961 2.367231 C -0.528508 -0.141751 0.448105 O -0.281666 0.180343 -0.714101 N -1.801463 -0.073902 0.885070 H -2.190414 -0.467431 1.725207 C -2.763996 0.465381 -0.025336 H -3.289934 -0.312421 -0.520226 H -3.520632 1.027393 0.538628 H -2.268514 1.146609 -0.741844 NMA-30water-NPT-pos-1_00797 FINAL SINGLE POINT ENERGY -248.228113296751 Magnitude (Debye) : 3.85204 C 0.418906 -0.639283 1.470267 H 1.408569 -0.660336 1.150963 H 0.111254 -1.653362 1.651910 H 0.308179 0.089064 2.345707 C -0.535023 -0.145851 0.445527 O -0.285332 0.183583 -0.709757 N -1.804631 -0.066084 0.890011 H -2.205128 -0.509443 1.704152 C -2.768394 0.457889 -0.025522 H -3.293694 -0.306555 -0.526458 H -3.516279 1.038625 0.536154 H -2.285382 1.152703 -0.725473 NMA-30water-NPT-pos-1_00798 FINAL SINGLE POINT ENERGY -248.229587879396 Magnitude (Debye) : 3.79797 C 0.410507 -0.636803 1.470211 H 1.425717 -0.638913 1.131774 H 0.080330 -1.644273 1.641281 H 0.291374 0.090327 2.316186 C -0.542169 -0.149923 0.442730 O -0.288423 0.186857 -0.705418 N -1.807700 -0.058332 0.894924 H -2.214995 -0.550561 1.685311 C -2.773160 0.451869 -0.025355 H -3.302149 -0.311008 -0.541272 H -3.510483 1.049380 0.533925 H -2.303701 1.155855 -0.708484 NMA-30water-NPT-pos-1_00799 FINAL SINGLE POINT ENERGY -248.229221353524 Magnitude (Debye) : 3.74616 C 0.401858 -0.633504 1.470481 H 1.447984 -0.616632 1.110215 H 0.050402 -1.639284 1.638800 H 0.276948 0.080501 2.283253 C -0.549877 -0.153905 0.439791 O -0.290940 0.190192 -0.701223 N -1.810853 -0.050809 0.899937 H -2.219021 -0.589461 1.666886 C -2.778529 0.447204 -0.024786 H -3.313694 -0.323655 -0.562467 H -3.504281 1.058386 0.532129 H -2.321239 1.157466 -0.693684 NMA-30water-NPT-pos-1_00800 FINAL SINGLE POINT ENERGY -248.226062091066 Magnitude (Debye) : 3.69364 C 0.393759 -0.629906 1.470255 H 1.464548 -0.594968 1.090458 H 0.023736 -1.637386 1.644167 H 0.264454 0.065247 2.254165 C -0.558062 -0.157749 0.436795 O -0.292886 0.193618 -0.697309 N -1.814276 -0.043672 0.905140 H -2.216593 -0.624722 1.647448 C -2.784833 0.443508 -0.023921 H -3.325028 -0.339692 -0.585913 H -3.499147 1.064638 0.531099 H -2.335873 1.159079 -0.683778 NMA-30water-NPT-pos-1_00801 FINAL SINGLE POINT ENERGY -248.222683164947 Magnitude (Debye) : 3.64025 C 0.386727 -0.626748 1.468710 H 1.468243 -0.575437 1.075546 H 0.002705 -1.636575 1.656512 H 0.253009 0.052098 2.237582 C -0.566634 -0.161419 0.433839 O -0.294266 0.197163 -0.693808 N -1.818115 -0.037038 0.910534 H -2.207853 -0.655403 1.626588 C -2.792332 0.440387 -0.022962 H -3.332827 -0.354079 -0.607218 H -3.496744 1.067516 0.531222 H -2.346227 1.161566 -0.680455 NMA-30water-NPT-pos-1_00802 FINAL SINGLE POINT ENERGY -248.222583491143 Magnitude (Debye) : 3.58944 C 0.380952 -0.624656 1.465326 H 1.456055 -0.559328 1.067113 H -0.010680 -1.634815 1.674633 H 0.241818 0.047094 2.239861 C -0.575498 -0.164878 0.431031 O -0.295091 0.200853 -0.690831 N -1.822444 -0.030954 0.916023 H -2.193809 -0.681422 1.605071 C -2.801101 0.437617 -0.022142 H -3.334837 -0.363152 -0.622957 H -3.498597 1.066777 0.532778 H -2.352106 1.164529 -0.683739 NMA-30water-NPT-pos-1_00803 FINAL SINGLE POINT ENERGY -248.225732219709 Magnitude (Debye) : 3.54712 C 0.376276 -0.623751 1.460224 H 1.428867 -0.547515 1.065390 H -0.015107 -1.630747 1.697201 H 0.230984 0.050782 2.260580 C -0.584546 -0.168074 0.428467 O -0.295383 0.204704 -0.688447 N -1.827262 -0.025393 0.921420 H -2.176190 -0.703629 1.584604 C -2.811005 0.435189 -0.021679 H -3.330222 -0.365215 -0.631184 H -3.505771 1.062449 0.535774 H -2.354452 1.166401 -0.692016 NMA-30water-NPT-pos-1_00804 FINAL SINGLE POINT ENERGY -248.228641340479 Magnitude (Debye) : 3.51947 C 0.372194 -0.623653 1.454171 H 1.391452 -0.540319 1.069114 H -0.010130 -1.624011 1.722904 H 0.221617 0.058334 2.292471 C -0.593662 -0.170929 0.426219 O -0.295183 0.208713 -0.686677 N -1.832517 -0.020281 0.926498 H -2.157066 -0.723459 1.567256 C -2.821748 0.433271 -0.021698 H -3.319571 -0.360665 -0.631598 H -3.518673 1.054681 0.539842 H -2.354897 1.165192 -0.702696 NMA-30water-NPT-pos-1_00805 FINAL SINGLE POINT ENERGY -248.228705408711 Magnitude (Debye) : 3.51049 C 0.367921 -0.623823 1.448229 H 1.352580 -0.537376 1.075414 H 0.003814 -1.615286 1.750540 H 0.215078 0.063573 2.325905 C -0.602719 -0.173347 0.424310 O -0.294544 0.212859 -0.685488 N -1.838144 -0.015545 0.931056 H -2.138370 -0.742200 1.554670 C -2.832946 0.432141 -0.022170 H -3.304809 -0.351987 -0.625584 H -3.537024 1.043650 0.544260 H -2.355193 1.159367 -0.713077 NMA-30water-NPT-pos-1_00806 FINAL SINGLE POINT ENERGY -248.226774376583 Magnitude (Debye) : 3.51984 C 0.362532 -0.623838 1.443412 H 1.323817 -0.537670 1.080189 H 0.025519 -1.606135 1.779078 H 0.212308 0.062089 2.352822 C -0.611594 -0.175225 0.422721 O -0.293534 0.217106 -0.684805 N -1.844106 -0.011170 0.934986 H -2.121517 -0.760172 1.547386 C -2.844205 0.432130 -0.022883 H -3.288969 -0.343556 -0.616087 H -3.559997 1.029557 0.548077 H -2.356773 1.148443 -0.721024 NMA-30water-NPT-pos-1_00807 FINAL SINGLE POINT ENERGY -248.226176448779 Magnitude (Debye) : 3.54348 C 0.355343 -0.623448 1.440442 H 1.314871 -0.539979 1.079816 H 0.053260 -1.598659 1.807632 H 0.213634 0.052060 2.368128 C -0.620171 -0.176466 0.421395 O -0.292229 0.221409 -0.684524 N -1.850407 -0.007220 0.938286 H -2.107339 -0.776370 1.544715 C -2.855191 0.433529 -0.023481 H -3.275541 -0.340773 -0.606941 H -3.586444 1.012685 0.550320 H -2.360477 1.133197 -0.725389 NMA-30water-NPT-pos-1_00808 FINAL SINGLE POINT ENERGY -248.228198334304 Magnitude (Debye) : 3.57684 C 0.346433 -0.622555 1.439553 H 1.326960 -0.543607 1.073620 H 0.085152 -1.594914 1.835324 H 0.218832 0.034036 2.369819 C -0.628346 -0.176996 0.420258 O -0.290707 0.225719 -0.684526 N -1.857069 -0.003813 0.941021 H -2.096302 -0.788870 1.545210 C -2.865721 0.436430 -0.023593 H -3.267259 -0.348068 -0.601333 H -3.615146 0.993470 0.550180 H -2.366442 1.115585 -0.726199 NMA-30water-NPT-pos-1_00809 FINAL SINGLE POINT ENERGY -248.230195092644 Magnitude (Debye) : 3.61596 C 0.336681 -0.621231 1.440477 H 1.351801 -0.548517 1.064240 H 0.119478 -1.596160 1.861021 H 0.227208 0.010673 2.358955 C -0.636028 -0.176769 0.419237 O -0.289047 0.229992 -0.684691 N -1.864102 -0.001052 0.943265 H -2.088788 -0.795704 1.547406 C -2.875836 0.440548 -0.022996 H -3.264869 -0.366452 -0.600042 H -3.645019 0.972527 0.547166 H -2.374149 1.098408 -0.724617 NMA-30water-NPT-pos-1_00810 FINAL SINGLE POINT ENERGY -248.229455612836 Magnitude (Debye) : 3.65580 C 0.327253 -0.619806 1.442631 H 1.377677 -0.554780 1.055389 H 0.154774 -1.602313 1.883171 H 0.237678 -0.013421 2.339811 C -0.643153 -0.175772 0.418278 O -0.287326 0.234193 -0.684905 N -1.871495 0.001023 0.945051 H -2.085253 -0.795655 1.550417 C -2.885770 0.445209 -0.021678 H -3.266995 -0.392738 -0.601069 H -3.675232 0.950643 0.541167 H -2.382673 1.084748 -0.722577 NMA-30water-NPT-pos-1_00811 FINAL SINGLE POINT ENERGY -248.226125222516 Magnitude (Debye) : 3.69051 C 0.319136 -0.618870 1.445270 H 1.394992 -0.562170 1.049896 H 0.189693 -1.611944 1.899930 H 0.248920 -0.032047 2.319715 C -0.649676 -0.174026 0.417358 O -0.285616 0.238299 -0.685069 N -1.879206 0.002469 0.946343 H -2.086242 -0.788699 1.554216 C -2.895815 0.449564 -0.019773 H -3.271214 -0.421265 -0.601101 H -3.705223 0.928729 0.532450 H -2.391174 1.077175 -0.722037 NMA-30water-NPT-pos-1_00812 FINAL SINGLE POINT ENERGY -248.223182183377 Magnitude (Debye) : 3.71640 C 0.312969 -0.619107 1.447637 H 1.398105 -0.570144 1.049116 H 0.222807 -1.622844 1.909587 H 0.259689 -0.038786 2.307242 C -0.655568 -0.171575 0.416488 O -0.283991 0.242294 -0.685089 N -1.887152 0.003439 0.947033 H -2.092288 -0.776010 1.559627 C -2.906149 0.452870 -0.017489 H -3.275225 -0.446357 -0.597254 H -3.734616 0.907743 0.521588 H -2.399476 1.076958 -0.724027 NMA-30water-NPT-pos-1_00813 FINAL SINGLE POINT ENERGY -248.223418946053 Magnitude (Debye) : 3.73383 C 0.309031 -0.620992 1.449267 H 1.385312 -0.577927 1.053013 H 0.252531 -1.632760 1.911075 H 0.269172 -0.029929 2.307876 C -0.660817 -0.168482 0.415710 O -0.282518 0.246162 -0.684877 N -1.895213 0.004143 0.946964 H -2.103767 -0.759540 1.567999 C -2.916772 0.454652 -0.015075 H -3.277449 -0.463871 -0.587985 H -3.763097 0.888597 0.509351 H -2.408377 1.083679 -0.728065 NMA-30water-NPT-pos-1_00814 FINAL SINGLE POINT ENERGY -248.226085934750 Magnitude (Debye) : 3.74648 C 0.307247 -0.624510 1.450282 H 1.358649 -0.584585 1.060279 H 0.277183 -1.640064 1.904323 H 0.277042 -0.007101 2.320117 C -0.665429 -0.164821 0.415099 O -0.281259 0.249890 -0.684354 N -1.903258 0.004796 0.945986 H -2.120712 -0.741202 1.580595 C -2.927537 0.454747 -0.012785 H -3.277188 -0.471776 -0.573281 H -3.790294 0.872065 0.496596 H -2.419433 1.095541 -0.732352 NMA-30water-NPT-pos-1_00815 FINAL SINGLE POINT ENERGY -248.227996779589 Magnitude (Debye) : 3.75955 C 0.307197 -0.629188 1.451290 H 1.323980 -0.589081 1.068338 H 0.295142 -1.644249 1.890361 H 0.283188 0.023530 2.336828 C -0.669433 -0.160677 0.414760 O -0.280269 0.253471 -0.683457 N -1.911170 0.005541 0.944022 H -2.142614 -0.721947 1.597847 C -2.938243 0.453258 -0.010814 H -3.274623 -0.470311 -0.554572 H -3.815700 0.858705 0.484175 H -2.434341 1.110122 -0.734592 NMA-30water-NPT-pos-1_00816 FINAL SINGLE POINT ENERGY -248.227362654433 Magnitude (Debye) : 3.77762 C 0.308135 -0.634346 1.453000 H 1.290799 -0.590346 1.073418 H 0.305042 -1.646185 1.871186 H 0.287531 0.054525 2.350017 C -0.672886 -0.156150 0.414822 O -0.279595 0.256903 -0.682148 N -1.918871 0.006414 0.941121 H -2.168298 -0.701306 1.618875 C -2.948719 0.450511 -0.009241 H -3.270781 -0.462004 -0.534589 H -3.838666 0.848815 0.472899 H -2.454324 1.125148 -0.732866 NMA-30water-NPT-pos-1_00817 FINAL SINGLE POINT ENERGY -248.225716704163 Magnitude (Debye) : 3.80272 C 0.309152 -0.639300 1.455943 H 1.270086 -0.587436 1.071311 H 0.305987 -1.647971 1.849390 H 0.290025 0.079668 2.354039 C -0.675864 -0.151351 0.415435 O -0.279272 0.260199 -0.680413 N -1.926329 0.007368 0.937438 H -2.196021 -0.677747 1.641678 C -2.958863 0.446991 -0.007992 H -3.267414 -0.451456 -0.517099 H -3.858487 0.842402 0.463522 H -2.479769 1.139007 -0.726207 NMA-30water-NPT-pos-1_00818 FINAL SINGLE POINT ENERGY -248.226041306359 Magnitude (Debye) : 3.83448 C 0.309603 -0.643473 1.460282 H 1.268892 -0.579893 1.059415 H 0.297736 -1.652221 1.827566 H 0.290723 0.094890 2.346369 C -0.678460 -0.146399 0.416750 O -0.279321 0.263380 -0.678261 N -1.933534 0.008323 0.933185 H -2.223775 -0.649579 1.663875 C -2.968648 0.443247 -0.006873 H -3.266626 -0.444366 -0.506236 H -3.874543 0.839165 0.456753 H -2.510111 1.151019 -0.714847 NMA-30water-NPT-pos-1_00819 FINAL SINGLE POINT ENERGY -248.228692509565 Magnitude (Debye) : 3.87149 C 0.309521 -0.646471 1.465705 H 1.285296 -0.568239 1.038899 H 0.280780 -1.660853 1.807654 H 0.289796 0.098461 2.327430 C -0.680762 -0.141405 0.418899 O -0.279755 0.266477 -0.675719 N -1.940485 0.009228 0.928555 H -2.249661 -0.615762 1.683552 C -2.978140 0.439696 -0.005662 H -3.270129 -0.445327 -0.505214 H -3.886479 0.838488 0.453263 H -2.543925 1.161480 -0.700195 NMA-30water-NPT-pos-1_00820 FINAL SINGLE POINT ENERGY -248.231148121286 Magnitude (Debye) : 3.91138 C 0.309485 -0.648181 1.471500 H 1.310102 -0.554084 1.014294 H 0.256269 -1.673904 1.790506 H 0.287514 0.091141 2.300439 C -0.682845 -0.136466 0.421974 O -0.280584 0.269525 -0.672816 N -1.947172 0.010082 0.923667 H -2.272200 -0.576328 1.699843 C -2.987517 0.436425 -0.004237 H -3.278411 -0.455260 -0.514874 H -3.894338 0.839479 0.453672 H -2.579194 1.171498 -0.684568 NMA-30water-NPT-pos-1_00821 FINAL SINGLE POINT ENERGY -248.231049266819 Magnitude (Debye) : 3.95054 C 0.310126 -0.648862 1.476747 H 1.332915 -0.539627 0.990989 H 0.225856 -1.689169 1.775946 H 0.284178 0.076424 2.271400 C -0.684756 -0.131648 0.426007 O -0.281820 0.272548 -0.669574 N -1.953556 0.010934 0.918543 H -2.290492 -0.532358 1.713158 C -2.997004 0.433151 -0.002656 H -3.290525 -0.470725 -0.533277 H -3.898581 0.841050 0.458527 H -2.613731 1.182521 -0.670601 NMA-30water-NPT-pos-1_00822 FINAL SINGLE POINT ENERGY -248.228714164789 Magnitude (Debye) : 3.98545 C 0.311826 -0.649112 1.480466 H 1.346083 -0.527020 0.973317 H 0.191527 -1.703000 1.763223 H 0.280040 0.060367 2.248671 C -0.686517 -0.126979 0.430956 O -0.283474 0.275553 -0.665986 N -1.959566 0.011868 0.913111 H -2.304242 -0.485636 1.725032 C -3.006786 0.429444 -0.001127 H -3.304695 -0.485898 -0.556728 H -3.900006 0.842055 0.468256 H -2.645720 1.195573 -0.660411 NMA-30water-NPT-pos-1_00823 FINAL SINGLE POINT ENERGY -248.227162379321 Magnitude (Debye) : 4.01470 C 0.314663 -0.649640 1.481805 H 1.345615 -0.518002 0.963919 H 0.155426 -1.711700 1.751550 H 0.275247 0.049735 2.240808 C -0.688122 -0.122445 0.436712 O -0.285560 0.278530 -0.662028 N -1.965115 0.012959 0.907254 H -2.313596 -0.438083 1.737586 C -3.016933 0.424987 0.000055 H -3.319140 -0.495212 -0.581260 H -3.899559 0.841421 0.483076 H -2.674146 1.210527 -0.654849 NMA-30water-NPT-pos-1_00824 FINAL SINGLE POINT ENERGY -248.228907115718 Magnitude (Debye) : 4.03960 C 0.318442 -0.650842 1.480395 H 1.331023 -0.513728 0.963688 H 0.119629 -1.712713 1.740453 H 0.269943 0.047934 2.252215 C -0.689563 -0.117992 0.443124 O -0.288085 0.281456 -0.657671 N -1.970131 0.014237 0.900885 H -2.318779 -0.391146 1.752603 C -3.027413 0.419727 0.000570 H -3.332566 -0.494938 -0.603625 H -3.898111 0.838229 0.502874 H -2.698887 1.225892 -0.653286 NMA-30water-NPT-pos-1_00825 FINAL SINGLE POINT ENERGY -248.232359259955 Magnitude (Debye) : 4.06170 C 0.322697 -0.652533 1.476603 H 1.305277 -0.514668 0.971719 H 0.085919 -1.705265 1.729898 H 0.264532 0.052199 2.280038 C -0.690839 -0.113537 0.450024 O -0.291044 0.284308 -0.652899 N -1.974592 0.015655 0.894031 H -2.319735 -0.345400 1.770560 C -3.038147 0.413867 0.000165 H -3.344355 -0.483713 -0.621758 H -3.896259 0.831737 0.527098 H -2.720469 1.239355 -0.654058 NMA-30water-NPT-pos-1_00826 FINAL SINGLE POINT ENERGY -248.234018452014 Magnitude (Debye) : 4.08130 C 0.326681 -0.654127 1.471390 H 1.275072 -0.520492 0.985112 H 0.055565 -1.690506 1.720250 H 0.259738 0.055821 2.316248 C -0.691968 -0.108979 0.457250 O -0.294420 0.287068 -0.647726 N -1.978528 0.017105 0.886851 H -2.316050 -0.300629 1.790231 C -3.049053 0.407800 -0.001273 H -3.354608 -0.462597 -0.634989 H -3.894245 0.821385 0.554714 H -2.739681 1.248680 -0.655201 NMA-30water-NPT-pos-1_00827 FINAL SINGLE POINT ENERGY -248.232603767963 Magnitude (Debye) : 4.09689 C 0.329408 -0.655008 1.465929 H 1.250622 -0.530079 0.999038 H 0.029177 -1.671306 1.712145 H 0.256388 0.052414 2.352162 C -0.692991 -0.104214 0.464660 O -0.298173 0.289735 -0.642200 N -1.981999 0.018447 0.879607 H -2.307217 -0.256300 1.809171 C -3.060051 0.402031 -0.003652 H -3.364152 -0.434977 -0.644194 H -3.892029 0.806823 0.584263 H -2.757268 1.252478 -0.655082 NMA-30water-NPT-pos-1_00828 FINAL SINGLE POINT ENERGY -248.230576225888 Magnitude (Debye) : 4.10593 C 0.329896 -0.654716 1.461274 H 1.242931 -0.541969 1.008136 H 0.006713 -1.651712 1.706311 H 0.255193 0.038152 2.381177 C -0.693954 -0.099144 0.472120 O -0.302250 0.292321 -0.636402 N -1.985065 0.019550 0.872579 H -2.293051 -0.212039 1.824724 C -3.071054 0.397101 -0.006657 H -3.374457 -0.406213 -0.651768 H -3.889480 0.787968 0.614033 H -2.773753 1.250639 -0.652769 NMA-30water-NPT-pos-1_00829 FINAL SINGLE POINT ENERGY -248.230909170783 Magnitude (Debye) : 4.10766 C 0.327682 -0.652951 1.458049 H 1.257376 -0.555349 1.009727 H -0.012282 -1.636013 1.703296 H 0.256652 0.011999 2.399489 C -0.694896 -0.093681 0.479496 O -0.306588 0.294847 -0.630435 N -1.987771 0.020317 0.865998 H -2.273997 -0.167866 1.834992 C -3.081950 0.393480 -0.009806 H -3.387304 -0.382533 -0.661021 H -3.886614 0.765052 0.642294 H -2.789356 1.244434 -0.648174 NMA-30water-NPT-pos-1_00830 FINAL SINGLE POINT ENERGY -248.232874142495 Magnitude (Debye) : 4.10468 C 0.323179 -0.649603 1.456275 H 1.289022 -0.570507 1.005924 H -0.028223 -1.627464 1.703115 H 0.261023 -0.024653 2.406112 C -0.695829 -0.087750 0.486638 O -0.311117 0.297336 -0.624408 N -1.990128 0.020683 0.859988 H -2.251185 -0.124197 1.839444 C -3.092619 0.391397 -0.012605 H -3.403994 -0.368913 -0.674622 H -3.883749 0.738650 0.667547 H -2.803997 1.236308 -0.642022 NMA-30water-NPT-pos-1_00831 FINAL SINGLE POINT ENERGY -248.233542516811 Magnitude (Debye) : 4.09991 C 0.317347 -0.644879 1.455546 H 1.326180 -0.588019 1.001583 H -0.041061 -1.627137 1.704974 H 0.268307 -0.068309 2.402993 C -0.696736 -0.081286 0.493369 O -0.315763 0.299806 -0.618421 N -1.992118 0.020616 0.854555 H -2.226285 -0.081685 1.839063 C -3.102973 0.390697 -0.014745 H -3.424424 -0.366838 -0.692699 H -3.881570 0.709637 0.688724 H -2.817399 1.229375 -0.635621 NMA-30water-NPT-pos-1_00832 FINAL SINGLE POINT ENERGY -248.231369989698 Magnitude (Debye) : 4.09293 C 0.311124 -0.639369 1.455283 H 1.357231 -0.607905 1.001017 H -0.050213 -1.633647 1.707304 H 0.278251 -0.113689 2.395231 C -0.697581 -0.074247 0.499498 O -0.320445 0.302272 -0.612570 N -1.993729 0.020101 0.849615 H -2.201253 -0.041000 1.836052 C -3.112974 0.390876 -0.016200 H -3.446840 -0.373892 -0.712359 H -3.881084 0.679111 0.705291 H -2.829333 1.226599 -0.630386 NMA-30water-NPT-pos-1_00833 FINAL SINGLE POINT ENERGY -248.227428383986 Magnitude (Debye) : 4.08020 C 0.305161 -0.633930 1.454862 H 1.374131 -0.629512 1.006603 H -0.054909 -1.643963 1.708148 H 0.290450 -0.154536 2.390608 C -0.698331 -0.066621 0.504853 O -0.325076 0.304753 -0.606957 N -1.994979 0.019129 0.845053 H -2.178012 -0.002618 1.833049 C -3.122608 0.391317 -0.017158 H -3.468536 -0.385492 -0.729182 H -3.883458 0.648286 0.717219 H -2.839922 1.229827 -0.627188 NMA-30water-NPT-pos-1_00834 FINAL SINGLE POINT ENERGY -248.224640630272 Magnitude (Debye) : 4.05767 C 0.299809 -0.629411 1.453802 H 1.372955 -0.651749 1.018798 H -0.054676 -1.654667 1.705714 H 0.304491 -0.185458 2.396953 C -0.698974 -0.058431 0.509319 O -0.329562 0.307281 -0.601709 N -1.995948 0.017702 0.840813 H -2.158140 0.033253 1.832010 C -3.131849 0.391539 -0.017899 H -3.486835 -0.397047 -0.739192 H -3.889747 0.618362 0.724819 H -2.849844 1.239118 -0.625852 NMA-30water-NPT-pos-1_00835 FINAL SINGLE POINT ENERGY -248.224655110971 Magnitude (Debye) : 4.02296 C 0.295152 -0.626361 1.452086 H 1.353698 -0.673327 1.036451 H -0.049671 -1.662942 1.698823 H 0.319956 -0.204258 2.417419 C -0.699529 -0.049735 0.512864 O -0.333804 0.309902 -0.596982 N -1.996773 0.015834 0.836960 H -2.142704 0.066540 1.833307 C -3.140639 0.391309 -0.018678 H -3.499715 -0.405229 -0.740009 H -3.900586 0.590412 0.728490 H -2.860257 1.252793 -0.625152 NMA-30water-NPT-pos-1_00836 FINAL SINGLE POINT ENERGY -248.225614484309 Magnitude (Debye) : 3.97674 C 0.291040 -0.624905 1.450333 H 1.320347 -0.692962 1.056964 H -0.040799 -1.667131 1.687147 H 0.336131 -0.212537 2.447944 C -0.700052 -0.040623 0.515550 O -0.337692 0.312680 -0.592955 N -1.997627 0.013562 0.833672 H -2.132271 0.097115 1.835662 C -3.148911 0.390626 -0.019641 H -3.506056 -0.408461 -0.731210 H -3.915945 0.565296 0.728506 H -2.872472 1.268171 -0.623328 NMA-30water-NPT-pos-1_00837 FINAL SINGLE POINT ENERGY -248.224832188075 Magnitude (Debye) : 3.92371 C 0.287055 -0.624848 1.449551 H 1.281171 -0.709624 1.076329 H -0.029695 -1.667022 1.671234 H 0.351845 -0.213902 2.480102 C -0.700622 -0.031207 0.517518 O -0.341121 0.315689 -0.589813 N -1.998695 0.010959 0.831180 H -2.127032 0.124683 1.836960 C -3.156602 0.389651 -0.020766 H -3.505718 -0.407065 -0.714348 H -3.935079 0.543644 0.724938 H -2.887580 1.282520 -0.618755 NMA-30water-NPT-pos-1_00838 FINAL SINGLE POINT ENERGY -248.222114110255 Magnitude (Debye) : 3.87174 C 0.282539 -0.625816 1.450732 H 1.248055 -0.722756 1.089497 H -0.018573 -1.663936 1.652367 H 0.365696 -0.211939 2.505688 C -0.701322 -0.021618 0.518946 O -0.344003 0.319001 -0.587718 N -2.000156 0.008122 0.829687 H -2.126926 0.148833 1.835351 C -3.163666 0.388653 -0.021839 H -3.499534 -0.403273 -0.692810 H -3.956688 0.525859 0.717763 H -2.906184 1.293810 -0.610447 NMA-30water-NPT-pos-1_00839 FINAL SINGLE POINT ENERGY -248.220455292120 Magnitude (Debye) : 3.82910 C 0.276860 -0.627351 1.454535 H 1.232458 -0.732160 1.091880 H -0.009904 -1.660466 1.632252 H 0.376403 -0.209301 2.519164 C -0.702220 -0.011983 0.520004 O -0.346271 0.322674 -0.586774 N -2.002159 0.005163 0.829297 H -2.131720 0.169184 1.830075 C -3.170039 0.387944 -0.022487 H -3.489117 -0.400924 -0.671375 H -3.979207 0.512131 0.707068 H -2.928253 1.301119 -0.598307 NMA-30water-NPT-pos-1_00840 FINAL SINGLE POINT ENERGY -248.221902603973 Magnitude (Debye) : 3.80222 C 0.269956 -0.629049 1.461057 H 1.238176 -0.737336 1.081976 H -0.005875 -1.659684 1.612579 H 0.383061 -0.207543 2.518173 C -0.703342 -0.002422 0.520811 O -0.347890 0.326739 -0.587004 N -2.004800 0.002195 0.829992 H -2.141050 0.185528 1.821802 C -3.175636 0.387778 -0.022283 H -3.476340 -0.404374 -0.655122 H -4.001131 0.502406 0.693236 H -2.953114 1.304767 -0.583167 NMA-30water-NPT-pos-1_00841 FINAL SINGLE POINT ENERGY -248.224687395737 Magnitude (Debye) : 3.79380 C 0.262515 -0.630693 1.469774 H 1.258475 -0.737179 1.062550 H -0.007808 -1.663845 1.594622 H 0.385281 -0.207110 2.503529 C -0.704680 0.006962 0.521413 O -0.348858 0.331198 -0.588341 N -2.008118 -0.000680 0.831637 H -2.154463 0.197909 1.812500 C -3.180405 0.388197 -0.020905 H -3.462510 -0.416400 -0.647628 H -4.021312 0.496346 0.677031 H -2.979557 1.306212 -0.566678 NMA-30water-NPT-pos-1_00842 FINAL SINGLE POINT ENERGY -248.225951554165 Magnitude (Debye) : 3.80086 C 0.255486 -0.632321 1.479719 H 1.281625 -0.730692 1.038784 H -0.015835 -1.673170 1.579088 H 0.383262 -0.207239 2.479335 C -0.706205 0.016079 0.521800 O -0.349204 0.336033 -0.590638 N -2.012112 -0.003374 0.834033 H -2.171438 0.206577 1.804843 C -3.184385 0.388906 -0.018288 H -3.447785 -0.436214 -0.649440 H -4.039144 0.493309 0.659570 H -3.006067 1.307650 -0.551003 NMA-30water-NPT-pos-1_00843 FINAL SINGLE POINT ENERGY -248.224663591324 Magnitude (Debye) : 3.81587 C 0.249556 -0.634198 1.489690 H 1.297332 -0.717720 1.015817 H -0.028990 -1.685575 1.566284 H 0.377821 -0.205849 2.452996 C -0.707893 0.024842 0.521939 O -0.348986 0.341211 -0.593697 N -2.016765 -0.005798 0.836985 H -2.191331 0.211814 1.801234 C -3.187696 0.389351 -0.014643 H -3.431453 -0.459483 -0.658197 H -4.054604 0.492384 0.642205 H -3.031122 1.311232 -0.538263 NMA-30water-NPT-pos-1_00844 FINAL SINGLE POINT ENERGY -248.222387805908 Magnitude (Debye) : 3.83066 C 0.245002 -0.636720 1.498436 H 1.299164 -0.699006 0.997577 H -0.045632 -1.697569 1.556411 H 0.370215 -0.199870 2.433984 C -0.709748 0.033164 0.521805 O -0.348279 0.346696 -0.597296 N -2.022049 -0.007854 0.840374 H -2.213251 0.213693 1.802799 C -3.190469 0.388965 -0.010361 H -3.412760 -0.480380 -0.670213 H -4.068101 0.492498 0.626329 H -3.053459 1.318051 -0.529845 NMA-30water-NPT-pos-1_00845 FINAL SINGLE POINT ENERGY -248.221941001337 Magnitude (Debye) : 3.84014 C 0.241784 -0.640190 1.504971 H 1.284580 -0.675931 0.986524 H -0.063943 -1.705646 1.549747 H 0.361546 -0.186744 2.430057 C -0.711811 0.040957 0.521394 O -0.347172 0.352456 -0.601208 N -2.027926 -0.009428 0.844189 H -2.235983 0.211954 1.808921 C -3.192795 0.387410 -0.005894 H -3.391504 -0.493800 -0.682069 H -4.080196 0.492539 0.613140 H -3.072201 1.327465 -0.525921 NMA-30water-NPT-pos-1_00846 FINAL SINGLE POINT ENERGY -248.223978499662 Magnitude (Debye) : 3.84329 C 0.239668 -0.644565 1.508988 H 1.254597 -0.650225 0.983577 H -0.082311 -1.707411 1.546674 H 0.352035 -0.166729 2.442432 C -0.714157 0.048144 0.520729 O -0.345762 0.358456 -0.605212 N -2.034341 -0.010403 0.848495 H -2.258071 0.206118 1.817663 C -3.194727 0.384649 -0.001660 H -3.368157 -0.496579 -0.691472 H -4.091274 0.491468 0.603411 H -3.086821 1.337267 -0.525486 NMA-30water-NPT-pos-1_00847 FINAL SINGLE POINT ENERGY -248.226112154049 Magnitude (Debye) : 3.84275 C 0.238250 -0.649372 1.510935 H 1.213800 -0.623708 0.987901 H -0.099580 -1.702163 1.547569 H 0.340998 -0.143551 2.465086 C -0.716885 0.054658 0.519847 O -0.344150 0.364664 -0.609096 N -2.041207 -0.010676 0.853368 H -2.278049 0.195755 1.826728 C -3.196308 0.380896 0.002037 H -3.343734 -0.487891 -0.697556 H -4.101324 0.488398 0.597361 H -3.097030 1.344622 -0.526834 NMA-30water-NPT-pos-1_00848 FINAL SINGLE POINT ENERGY -248.225910643336 Magnitude (Debye) : 3.84354 C 0.236884 -0.653884 1.511690 H 1.170526 -0.597977 0.996568 H -0.115165 -1.691011 1.552677 H 0.327564 -0.122426 2.489060 C -0.720098 0.060451 0.518779 O -0.342442 0.371037 -0.612647 N -2.048386 -0.010185 0.858827 H -2.294706 0.180725 1.834381 C -3.197562 0.376531 0.005062 H -3.319573 -0.469276 -0.700988 H -4.109892 0.482630 0.594669 H -3.102682 1.347125 -0.528146 NMA-30water-NPT-pos-1_00849 FINAL SINGLE POINT ENERGY -248.223689068174 Magnitude (Debye) : 3.85058 C 0.234687 -0.657361 1.512198 H 1.136082 -0.574042 1.004730 H -0.129054 -1.676621 1.562016 H 0.311256 -0.107777 2.506705 C -0.723879 0.065488 0.517536 O -0.340746 0.377524 -0.615652 N -2.055678 -0.008912 0.864791 H -2.307297 0.161267 1.840014 C -3.198484 0.372009 0.007481 H -3.297112 -0.444457 -0.703942 H -4.116255 0.473686 0.594623 H -3.103734 1.343555 -0.527925 NMA-30water-NPT-pos-1_00850 FINAL SINGLE POINT ENERGY -248.222461269751 Magnitude (Debye) : 3.86664 C 0.230834 -0.659195 1.513180 H 1.120967 -0.552278 1.007524 H -0.141637 -1.662602 1.575329 H 0.292118 -0.102189 2.513375 C -0.728280 0.069745 0.516113 O -0.339166 0.384068 -0.617906 N -2.062829 -0.006884 0.871079 H -2.315636 0.137942 1.844283 C -3.199044 0.367789 0.009531 H -3.277660 -0.418719 -0.709763 H -4.119746 0.461331 0.596336 H -3.100249 1.334220 -0.525243 NMA-30water-NPT-pos-1_00851 FINAL SINGLE POINT ENERGY -248.224192142253 Magnitude (Debye) : 3.89331 C 0.225045 -0.658953 1.514845 H 1.128546 -0.533172 1.003652 H -0.153334 -1.652476 1.592054 H 0.270638 -0.106219 2.507622 C -0.733316 0.073203 0.514504 O -0.337801 0.390614 -0.619236 N -2.069572 -0.004161 0.877436 H -2.320060 0.111471 1.848811 C -3.199211 0.364211 0.011532 H -3.262159 -0.397459 -0.721871 H -4.120078 0.445585 0.598951 H -3.092429 1.320980 -0.519854 NMA-30water-NPT-pos-1_00852 FINAL SINGLE POINT ENERGY -248.227027721545 Magnitude (Debye) : 3.93172 C 0.217756 -0.656421 1.516788 H 1.152712 -0.518107 0.996769 H -0.164118 -1.648416 1.611291 H 0.247614 -0.118403 2.491156 C -0.738971 0.075839 0.512729 O -0.336745 0.397119 -0.619516 N -2.075657 -0.000822 0.883595 H -2.321237 0.082523 1.855457 C -3.198980 0.361346 0.013715 H -3.251022 -0.384080 -0.741916 H -4.117561 0.426715 0.601801 H -3.080628 1.306931 -0.512173 NMA-30water-NPT-pos-1_00853 FINAL SINGLE POINT ENERGY -248.228207185669 Magnitude (Debye) : 3.98035 C 0.209704 -0.651718 1.518221 H 1.182720 -0.508924 0.992672 H -0.173246 -1.650334 1.631768 H 0.223983 -0.135277 2.468923 C -0.745208 0.077620 0.510843 O -0.336081 0.403556 -0.618683 N -2.080886 0.003052 0.889349 H -2.319851 0.051561 1.865298 C -3.198365 0.358946 0.016086 H -3.244132 -0.378609 -0.768338 H -4.113109 0.405204 0.604468 H -3.065372 1.295694 -0.503052 NMA-30water-NPT-pos-1_00854 FINAL SINGLE POINT ENERGY -248.227172918403 Magnitude (Debye) : 4.03372 C 0.201498 -0.645337 1.518261 H 1.208768 -0.506963 0.996101 H -0.179424 -1.656000 1.651901 H 0.200610 -0.151674 2.448795 C -0.751974 0.078510 0.508940 O -0.335872 0.409916 -0.616736 N -2.085122 0.007380 0.894615 H -2.316363 0.018860 1.877829 C -3.197383 0.356575 0.018413 H -3.240995 -0.378294 -0.796785 H -4.108045 0.381723 0.606761 H -3.047414 1.290327 -0.493331 NMA-30water-NPT-pos-1_00855 FINAL SINGLE POINT ENERGY -248.226068237189 Magnitude (Debye) : 4.08446 C 0.193497 -0.637995 1.516167 H 1.224269 -0.512601 1.009598 H -0.181317 -1.662089 1.669996 H 0.178070 -0.162025 2.439523 C -0.759202 0.078476 0.507138 O -0.336167 0.416203 -0.613725 N -2.088287 0.012073 0.899431 H -2.310977 -0.015324 1.890939 C -3.196048 0.353852 0.020347 H -3.240897 -0.379454 -0.822012 H -4.103749 0.357089 0.608590 H -3.027836 1.292233 -0.483295 NMA-30water-NPT-pos-1_00856 FINAL SINGLE POINT ENERGY -248.227308461551 Magnitude (Debye) : 4.12687 C 0.185848 -0.630315 1.511683 H 1.226068 -0.525253 1.033586 H -0.178071 -1.665434 1.684547 H 0.156582 -0.162891 2.446208 C -0.766806 0.077503 0.505560 O -0.337003 0.422427 -0.609740 N -2.090348 0.017030 0.903909 H -2.303811 -0.050594 1.901725 C -3.194367 0.350616 0.021552 H -3.242993 -0.379013 -0.839670 H -4.101251 0.332232 0.609804 H -3.008112 1.300644 -0.472422 NMA-30water-NPT-pos-1_00857 FINAL SINGLE POINT ENERGY -248.230386983759 Magnitude (Debye) : 4.15895 C 0.178499 -0.622584 1.505296 H 1.214358 -0.543512 1.066649 H -0.169627 -1.663866 1.694493 H 0.136233 -0.154826 2.466510 C -0.774669 0.075602 0.504301 O -0.338405 0.428601 -0.604886 N -2.091292 0.022140 0.908153 H -2.295094 -0.086391 1.907577 C -3.192341 0.346943 0.021814 H -3.246352 -0.375202 -0.847261 H -4.100900 0.308144 0.610065 H -2.989996 1.313046 -0.459626 NMA-30water-NPT-pos-1_00858 FINAL SINGLE POINT ENERGY -248.232661657588 Magnitude (Debye) : 4.18287 C 0.171181 -0.614792 1.498068 H 1.192837 -0.565325 1.105719 H -0.156836 -1.656649 1.699362 H 0.117196 -0.141350 2.492241 C -0.782634 0.072822 0.503413 O -0.340386 0.434730 -0.599268 N -2.091113 0.027290 0.912203 H -2.285293 -0.122112 1.907049 C -3.189968 0.343080 0.021105 H -3.250005 -0.367757 -0.844456 H -4.102292 0.285827 0.608859 H -2.975262 1.326226 -0.443814 NMA-30water-NPT-pos-1_00859 FINAL SINGLE POINT ENERGY -248.232446846812 Magnitude (Debye) : 4.20408 C 0.163404 -0.606803 1.491204 H 1.168823 -0.588262 1.146377 H -0.141425 -1.644650 1.699331 H 0.099684 -0.126476 2.514266 C -0.790505 0.069248 0.502889 O -0.342952 0.440816 -0.592986 N -2.089829 0.032384 0.916012 H -2.275149 -0.157311 1.900280 C -3.187255 0.339357 0.019617 H -3.253038 -0.357942 -0.833170 H -4.104494 0.266241 0.605648 H -2.965421 1.337317 -0.424391 NMA-30water-NPT-pos-1_00860 FINAL SINGLE POINT ENERGY -248.230442179679 Magnitude (Debye) : 4.22886 C 0.154565 -0.598461 1.485728 H 1.151959 -0.609946 1.183754 H -0.125821 -1.630281 1.695182 H 0.083791 -0.113182 2.525831 C -0.798058 0.064993 0.502680 O -0.346100 0.446860 -0.586148 N -2.087507 0.037351 0.919458 H -2.265620 -0.191867 1.888956 C -3.184247 0.336138 0.017750 H -3.254695 -0.348431 -0.817402 H -4.106459 0.250206 0.600109 H -2.961522 1.344504 -0.401522 NMA-30water-NPT-pos-1_00861 FINAL SINGLE POINT ENERGY -248.229041418859 Magnitude (Debye) : 4.26179 C 0.144287 -0.589632 1.482291 H 1.149970 -0.628413 1.214190 H -0.112748 -1.617013 1.688121 H 0.069416 -0.103060 2.523507 C -0.805061 0.060194 0.502706 O -0.349821 0.452877 -0.578880 N -2.084289 0.042156 0.922396 H -2.257740 -0.226042 1.875745 C -3.181029 0.333757 0.016037 H -3.254455 -0.342792 -0.802528 H -4.107422 0.238302 0.592315 H -2.964044 1.347365 -0.376168 NMA-30water-NPT-pos-1_00862 FINAL SINGLE POINT ENERGY -248.229272058394 Magnitude (Debye) : 4.30352 C 0.132810 -0.580296 1.481095 H 1.163416 -0.642044 1.236531 H -0.104611 -1.608275 1.679427 H 0.056253 -0.096359 2.507146 C -0.811293 0.055002 0.502874 O -0.354093 0.458889 -0.571333 N -2.080392 0.046784 0.924723 H -2.252408 -0.260302 1.863246 C -3.177710 0.332416 0.014999 H -3.251969 -0.344236 -0.793649 H -4.107142 0.230753 0.582797 H -2.972856 1.346929 -0.349991 NMA-30water-NPT-pos-1_00863 FINAL SINGLE POINT ENERGY -248.229750259898 Magnitude (Debye) : 4.34862 C 0.120971 -0.570682 1.481956 H 1.185335 -0.649304 1.251642 H -0.102896 -1.605975 1.670066 H 0.043806 -0.091999 2.479820 C -0.816558 0.049571 0.503087 O -0.358882 0.464936 -0.563683 N -2.076105 0.051215 0.926452 H -2.250150 -0.294922 1.852811 C -3.174414 0.332061 0.014945 H -3.246911 -0.353855 -0.793350 H -4.105950 0.227350 0.572479 H -2.987251 1.345449 -0.325131 NMA-30water-NPT-pos-1_00864 FINAL SINGLE POINT ENERGY -248.228660117590 Magnitude (Debye) : 4.38567 C 0.109773 -0.561328 1.484415 H 1.206081 -0.648914 1.260987 H -0.107914 -1.609524 1.660536 H 0.031389 -0.087521 2.447874 C -0.820701 0.044053 0.503257 O -0.364135 0.471061 -0.556122 N -2.071777 0.055400 0.927737 H -2.251004 -0.329593 1.843970 C -3.171267 0.332346 0.015867 H -3.238897 -0.369616 -0.800480 H -4.104632 0.227440 0.562502 H -3.006115 1.345796 -0.303863 NMA-30water-NPT-pos-1_00865 FINAL SINGLE POINT ENERGY -248.226149961780 Magnitude (Debye) : 4.40213 C 0.100028 -0.553003 1.487824 H 1.217681 -0.640208 1.265801 H -0.118965 -1.616098 1.651039 H 0.018155 -0.079277 2.420325 C -0.823611 0.038590 0.503310 O -0.369787 0.477311 -0.548839 N -2.067782 0.059255 0.928834 H -2.254574 -0.363354 1.834844 C -3.168367 0.332780 0.017496 H -3.227619 -0.387172 -0.811128 H -4.104141 0.230014 0.554003 H -3.028164 1.350380 -0.288116 NMA-30water-NPT-pos-1_00866 FINAL SINGLE POINT ENERGY -248.224636823655 Magnitude (Debye) : 4.38984 C 0.092229 -0.546479 1.491518 H 1.215448 -0.623269 1.266943 H -0.134731 -1.621903 1.641807 H 0.003258 -0.063608 2.406154 C -0.825227 0.033315 0.503194 O -0.375760 0.483726 -0.542006 N -2.064472 0.062691 0.929999 H -2.260220 -0.394914 1.823230 C -3.165757 0.332969 0.019467 H -3.213044 -0.401721 -0.820756 H -4.105195 0.233874 0.547856 H -3.052171 1.359931 -0.279005 NMA-30water-NPT-pos-1_00867 FINAL SINGLE POINT ENERGY -248.226015740506 Magnitude (Debye) : 4.34832 C 0.086524 -0.542212 1.495177 H 1.198157 -0.598852 1.264971 H -0.153639 -1.623563 1.633334 H -0.013761 -0.039224 2.409436 C -0.825540 0.028354 0.502890 O -0.381965 0.490330 -0.535761 N -2.062123 0.065637 0.931410 H -2.267288 -0.423146 1.807658 C -3.163423 0.332775 0.021451 H -3.195503 -0.409503 -0.825835 H -4.107911 0.237821 0.544475 H -3.077026 1.372896 -0.276623 NMA-30water-NPT-pos-1_00868 FINAL SINGLE POINT ENERGY -248.228963170321 Magnitude (Debye) : 4.28399 C 0.082703 -0.540147 1.499053 H 1.168073 -0.568244 1.260146 H -0.174116 -1.619063 1.626414 H -0.032581 -0.008825 2.426580 C -0.824613 0.023823 0.502428 O -0.388308 0.497140 -0.530210 N -2.060909 0.068079 0.933123 H -2.275307 -0.447514 1.787992 C -3.161351 0.332326 0.023228 H -3.175660 -0.408524 -0.824590 H -4.111679 0.240806 0.543734 H -3.101663 1.386012 -0.280183 NMA-30water-NPT-pos-1_00869 FINAL SINGLE POINT ENERGY -248.230676243189 Magnitude (Debye) : 4.20827 C 0.080207 -0.539800 1.503765 H 1.131055 -0.533079 1.252334 H -0.194732 -1.608192 1.622036 H -0.052162 0.022175 2.449208 C -0.822595 0.019828 0.501899 O -0.394697 0.504163 -0.525435 N -2.060905 0.070059 0.935076 H -2.284108 -0.468303 1.765561 C -3.159577 0.331923 0.024715 H -3.154422 -0.398759 -0.817199 H -4.115345 0.242004 0.545064 H -3.125007 1.395615 -0.288372 NMA-30water-NPT-pos-1_00870 FINAL SINGLE POINT ENERGY -248.230134313256 Magnitude (Debye) : 4.13323 C 0.078215 -0.540510 1.509940 H 1.096043 -0.495029 1.240919 H -0.214301 -1.592588 1.621226 H -0.071185 0.048292 2.468990 C -0.819736 0.016460 0.501456 O -0.401045 0.511411 -0.521504 N -2.062089 0.071682 0.937130 H -2.293832 -0.486584 1.742809 C -3.158204 0.331944 0.025974 H -3.132814 -0.382129 -0.805790 H -4.117616 0.240819 0.547667 H -3.146009 1.398901 -0.299720 NMA-30water-NPT-pos-1_00871 FINAL SINGLE POINT ENERGY -248.228779865594 Magnitude (Debye) : 4.06793 C 0.075905 -0.541621 1.517986 H 1.072394 -0.455500 1.225149 H -0.231922 -1.575435 1.624886 H -0.088434 0.065612 2.480246 C -0.816364 0.013787 0.501289 O -0.407275 0.518892 -0.518467 N -2.064366 0.073077 0.939124 H -2.304766 -0.503820 1.722499 C -3.157375 0.332764 0.027196 H -3.111817 -0.362228 -0.794156 H -4.117489 0.236867 0.550745 H -3.163739 1.394684 -0.312856 NMA-30water-NPT-pos-1_00872 FINAL SINGLE POINT ENERGY -248.228488691894 Magnitude (Debye) : 4.01721 C 0.072872 -0.542565 1.527981 H 1.064938 -0.415793 1.205279 H -0.246937 -1.560744 1.633643 H -0.103007 0.072252 2.480451 C -0.812865 0.011857 0.501596 O -0.413321 0.526611 -0.516355 N -2.067590 0.074350 0.940950 H -2.317049 -0.521159 1.706652 C -3.157228 0.334661 0.028633 H -3.092227 -0.343541 -0.786906 H -4.114576 0.229946 0.553681 H -3.177484 1.383681 -0.326690 NMA-30water-NPT-pos-1_00873 FINAL SINGLE POINT ENERGY -248.229073581352 Magnitude (Debye) : 3.98291 C 0.069369 -0.542892 1.539589 H 1.070960 -0.377808 1.183689 H -0.258742 -1.552191 1.647708 H -0.114424 0.068416 2.470123 C -0.809628 0.010707 0.502547 O -0.419137 0.534557 -0.515157 N -2.071603 0.075532 0.942605 H -2.330395 -0.538758 1.695738 C -3.157857 0.337709 0.030473 H -3.074655 -0.329954 -0.787757 H -4.109252 0.220005 0.556120 H -3.186834 1.368418 -0.340533 NMA-30water-NPT-pos-1_00874 FINAL SINGLE POINT ENERGY -248.228915612250 Magnitude (Debye) : 3.96447 C 0.066056 -0.542373 1.552107 H 1.082829 -0.344252 1.164426 H -0.266503 -1.551732 1.666763 H -0.122776 0.056479 2.452825 C -0.807001 0.010366 0.504246 O -0.424699 0.542690 -0.514804 N -2.076253 0.076573 0.944184 H -2.344029 -0.555616 1.688647 C -3.159260 0.341675 0.032696 H -3.059696 -0.323122 -0.797584 H -4.102604 0.207128 0.557973 H -3.191706 1.352765 -0.354139 NMA-30water-NPT-pos-1_00875 FINAL SINGLE POINT ENERGY -248.227045975484 Magnitude (Debye) : 3.95959 C 0.063591 -0.541125 1.564583 H 1.092829 -0.317947 1.151623 H -0.269002 -1.558764 1.689919 H -0.128858 0.041014 2.435155 C -0.805254 0.010865 0.506712 O -0.430002 0.550934 -0.515160 N -2.081388 0.077364 0.945817 H -2.356891 -0.570051 1.683441 C -3.161308 0.346059 0.035027 H -3.048104 -0.321970 -0.813817 H -4.096149 0.191550 0.559305 H -3.192312 1.340953 -0.367553 NMA-30water-NPT-pos-1_00876 FINAL SINGLE POINT ENERGY -248.224595849970 Magnitude (Debye) : 3.96472 C 0.062411 -0.539601 1.575982 H 1.095817 -0.301039 1.148315 H -0.264833 -1.570437 1.715831 H -0.134118 0.028155 2.425777 C -0.804558 0.012245 0.509872 O -0.435064 0.559176 -0.516015 N -2.086839 0.077800 0.947595 H -2.367974 -0.580485 1.678341 C -3.163773 0.350292 0.037041 H -3.040701 -0.323732 -0.831787 H -4.091384 0.173721 0.560151 H -3.189075 1.336192 -0.380708 NMA-30water-NPT-pos-1_00877 FINAL SINGLE POINT ENERGY -248.224253150966 Magnitude (Debye) : 3.97701 C 0.062682 -0.538342 1.585494 H 1.089770 -0.294610 1.156028 H -0.252869 -1.582894 1.742947 H -0.140031 0.023299 2.432126 C -0.804994 0.014552 0.513590 O -0.439918 0.567277 -0.517117 N -2.092424 0.077822 0.949526 H -2.376643 -0.586097 1.672460 C -3.166414 0.353955 0.038296 H -3.038138 -0.325450 -0.846774 H -4.089331 0.154385 0.560325 H -3.182572 1.339460 -0.392939 NMA-30water-NPT-pos-1_00878 FINAL SINGLE POINT ENERGY -248.226666753301 Magnitude (Debye) : 3.99449 C 0.064253 -0.537623 1.592930 H 1.075705 -0.298545 1.174721 H -0.232698 -1.592575 1.769798 H -0.146963 0.027855 2.455640 C -0.806573 0.017830 0.517704 O -0.444611 0.575093 -0.518196 N -2.097968 0.077446 0.951532 H -2.382790 -0.587151 1.666122 C -3.169069 0.356891 0.038441 H -3.040686 -0.324939 -0.855396 H -4.090242 0.134622 0.559327 H -3.173525 1.349235 -0.402804 NMA-30water-NPT-pos-1_00879 FINAL SINGLE POINT ENERGY -248.229422174985 Magnitude (Debye) : 4.01580 C 0.066636 -0.537330 1.598840 H 1.057689 -0.311472 1.202753 H -0.204845 -1.597093 1.795208 H -0.153723 0.038438 2.490487 C -0.809258 0.022105 0.522066 O -0.449194 0.582495 -0.519003 N -2.103312 0.076758 0.953461 H -2.386840 -0.584954 1.660770 C -3.171690 0.359159 0.037271 H -3.048150 -0.321149 -0.856172 H -4.093614 0.115816 0.556426 H -3.162803 1.362371 -0.408415 NMA-30water-NPT-pos-1_00880 FINAL SINGLE POINT ENERGY -248.230366998881 Magnitude (Debye) : 4.04049 C 0.069086 -0.537148 1.604164 H 1.042745 -0.330832 1.236962 H -0.170785 -1.595693 1.818402 H -0.158415 0.049591 2.527525 C -0.812974 0.027370 0.526567 O -0.453719 0.589380 -0.519334 N -2.108324 0.075883 0.955133 H -2.389564 -0.581415 1.658480 C -3.174334 0.360942 0.034764 H -3.059872 -0.314239 -0.849620 H -4.098484 0.099517 0.550893 H -3.151384 1.375425 -0.408048 NMA-30water-NPT-pos-1_00881 FINAL SINGLE POINT ENERGY -248.230101663480 Magnitude (Debye) : 4.06920 C 0.070788 -0.536747 1.609812 H 1.039499 -0.353337 1.273325 H -0.132806 -1.589392 1.839044 H -0.159485 0.056659 2.558678 C -0.817607 0.033572 0.531145 O -0.458230 0.595683 -0.519036 N -2.112918 0.074930 0.956397 H -2.391740 -0.578248 1.661095 C -3.177118 0.362469 0.031093 H -3.074776 -0.305549 -0.838181 H -4.103861 0.087235 0.542298 H -3.140267 1.385730 -0.400655 NMA-30water-NPT-pos-1_00882 FINAL SINGLE POINT ENERGY -248.230506325801 Magnitude (Debye) : 4.10338 C 0.071200 -0.535807 1.616376 H 1.054227 -0.376003 1.308559 H -0.093706 -1.580778 1.857194 H -0.156160 0.056925 2.578787 C -0.823006 0.040622 0.535773 O -0.462765 0.601365 -0.518008 N -2.117074 0.073934 0.957190 H -2.393782 -0.576124 1.669302 C -3.180165 0.363969 0.026608 H -3.091484 -0.297426 -0.825898 H -4.109119 0.080228 0.530722 H -3.130356 1.391962 -0.386131 NMA-30water-NPT-pos-1_00883 FINAL SINGLE POINT ENERGY -248.231792871982 Magnitude (Debye) : 4.14406 C 0.070424 -0.534007 1.623995 H 1.086101 -0.397059 1.341597 H -0.056354 -1.573297 1.873142 H -0.148467 0.049664 2.585829 C -0.828976 0.048402 0.540441 O -0.467351 0.606414 -0.516188 N -2.120841 0.072829 0.957570 H -2.395572 -0.574314 1.682194 C -3.183556 0.365619 0.021770 H -3.108514 -0.292648 -0.817539 H -4.114210 0.079314 0.516825 H -3.122348 1.394320 -0.365358 NMA-30water-NPT-pos-1_00884 FINAL SINGLE POINT ENERGY -248.232427563274 Magnitude (Debye) : 4.18913 C 0.069189 -0.531132 1.632415 H 1.127050 -0.415748 1.373145 H -0.023239 -1.569965 1.887063 H -0.137168 0.036008 2.580803 C -0.835284 0.056784 0.545134 O -0.472004 0.610827 -0.513537 N -2.124313 0.071474 0.957670 H -2.396612 -0.571107 1.697628 C -3.187278 0.367462 0.017012 H -3.124543 -0.293263 -0.816968 H -4.119653 0.084744 0.501739 H -3.116629 1.394409 -0.340090 NMA-30water-NPT-pos-1_00885 FINAL SINGLE POINT ENERGY -248.231262272670 Magnitude (Debye) : 4.23161 C 0.068440 -0.527251 1.641145 H 1.166561 -0.431512 1.404038 H 0.003761 -1.572046 1.898681 H -0.123721 0.018884 2.567794 C -0.841665 0.065632 0.549829 O -0.476727 0.614610 -0.510034 N -2.127593 0.069720 0.957634 H -2.396366 -0.564681 1.713131 C -3.191208 0.369341 0.012592 H -3.138613 -0.299311 -0.825417 H -4.126338 0.096188 0.486834 H -3.113229 1.394806 -0.312668 NMA-30water-NPT-pos-1_00886 FINAL SINGLE POINT ENERGY -248.228513359364 Magnitude (Debye) : 4.26146 C 0.068984 -0.522780 1.649553 H 1.196042 -0.443644 1.434321 H 0.023339 -1.578534 1.907207 H -0.110194 0.002837 2.553907 C -0.847850 0.074806 0.554508 O -0.481509 0.617780 -0.505678 N -2.130783 0.067464 0.957557 H -2.394583 -0.553886 1.726831 C -3.195169 0.370926 0.008537 H -3.150185 -0.308450 -0.840975 H -4.135181 0.112828 0.473412 H -3.111884 1.398233 -0.285587 NMA-30water-NPT-pos-1_00887 FINAL SINGLE POINT ENERGY -248.225968096591 Magnitude (Debye) : 4.27013 C 0.071334 -0.518350 1.656969 H 1.210415 -0.451379 1.463243 H 0.034621 -1.586786 1.911626 H -0.098919 -0.006890 2.547938 C -0.853594 0.084154 0.559188 O -0.486333 0.620375 -0.500504 N -2.133973 0.064680 0.957452 H -2.391485 -0.538647 1.738049 C -3.198999 0.371878 0.004707 H -3.159071 -0.316918 -0.859725 H -4.146717 0.133560 0.462414 H -3.112184 1.406402 -0.260990 NMA-30water-NPT-pos-1_00888 FINAL SINGLE POINT ENERGY -248.225832003752 Magnitude (Debye) : 4.25435 C 0.075655 -0.514514 1.662949 H 1.208200 -0.454045 1.489545 H 0.037083 -1.593705 1.911134 H -0.091730 -0.006634 2.556561 C -0.858701 0.093518 0.563942 O -0.491170 0.622461 -0.494595 N -2.137241 0.061421 0.957246 H -2.387781 -0.519967 1.747478 C -3.202616 0.372027 0.000925 H -3.165322 -0.320984 -0.877471 H -4.160714 0.157199 0.454220 H -3.113735 1.419079 -0.240327 NMA-30water-NPT-pos-1_00889 FINAL SINGLE POINT ENERGY -248.227902532079 Magnitude (Debye) : 4.21761 C 0.081697 -0.511448 1.667592 H 1.191407 -0.451135 1.511702 H 0.030568 -1.596757 1.905442 H -0.089166 0.003251 2.579927 C -0.863040 0.102727 0.568911 O -0.495977 0.624131 -0.488081 N -2.140639 0.057795 0.956797 H -2.384520 -0.499572 1.756910 C -3.206026 0.371456 -0.002921 H -3.169144 -0.318011 -0.891000 H -4.176038 0.182608 0.448618 H -3.116224 1.434029 -0.224341 NMA-30water-NPT-pos-1_00890 FINAL SINGLE POINT ENERGY -248.229682714473 Magnitude (Debye) : 4.16927 C 0.088790 -0.508914 1.671523 H 1.165640 -0.442327 1.528077 H 0.015337 -1.594549 1.894860 H -0.090474 0.018545 2.611610 C -0.866554 0.111608 0.574297 O -0.500697 0.625498 -0.481136 N -2.144201 0.053924 0.955953 H -2.382815 -0.479245 1.768461 C -3.209322 0.370456 -0.006830 H -3.170838 -0.306935 -0.898696 H -4.190888 0.208701 0.444962 H -3.119394 1.447941 -0.213300 NMA-30water-NPT-pos-1_00891 FINAL SINGLE POINT ENERGY -248.229708414547 Magnitude (Debye) : 4.12141 C 0.095905 -0.506466 1.675525 H 1.139946 -0.427464 1.537060 H -0.007886 -1.587022 1.880184 H -0.094304 0.033775 2.642945 C -0.869263 0.119992 0.580331 O -0.505265 0.626685 -0.473957 N -2.147958 0.049883 0.954628 H -2.383489 -0.460063 1.783440 C -3.212644 0.369442 -0.010663 H -3.170746 -0.288401 -0.900789 H -4.203309 0.234383 0.442444 H -3.122960 1.457680 -0.207228 NMA-30water-NPT-pos-1_00892 FINAL SINGLE POINT ENERGY -248.229179491655 Magnitude (Debye) : 4.08397 C 0.101878 -0.503642 1.680220 H 1.124853 -0.406569 1.537311 H -0.037897 -1.575317 1.862491 H -0.099321 0.044458 2.666841 C -0.871245 0.127738 0.587231 O -0.509610 0.627808 -0.466738 N -2.151940 0.045669 0.952867 H -2.386823 -0.441942 1.801457 C -3.216122 0.368866 -0.014159 H -3.169199 -0.264679 -0.899373 H -4.211764 0.258505 0.440361 H -3.126544 1.461242 -0.206036 NMA-30water-NPT-pos-1_00893 FINAL SINGLE POINT ENERGY -248.230173588545 Magnitude (Debye) : 4.06107 C 0.105848 -0.500039 1.685910 H 1.127276 -0.380121 1.528291 H -0.073033 -1.561372 1.842890 H -0.104434 0.047915 2.679117 C -0.872608 0.134739 0.595153 O -0.513662 0.628959 -0.459640 N -2.156171 0.041218 0.950835 H -2.392569 -0.423834 1.820435 C -3.219811 0.369141 -0.016968 H -3.166465 -0.239291 -0.898050 H -4.215552 0.279893 0.438309 H -3.129640 1.458237 -0.209571 NMA-30water-NPT-pos-1_00894 FINAL SINGLE POINT ENERGY -248.232503225468 Magnitude (Debye) : 4.05140 C 0.107697 -0.495315 1.692544 H 1.145484 -0.349643 1.510907 H -0.111240 -1.547290 1.822308 H -0.108862 0.043301 2.678564 C -0.873467 0.140941 0.604158 O -0.517362 0.630197 -0.452772 N -2.160638 0.036449 0.948749 H -2.400216 -0.404417 1.837529 C -3.223659 0.370556 -0.018748 H -3.162756 -0.216147 -0.900866 H -4.215022 0.297422 0.436268 H -3.131632 1.449977 -0.217619 NMA-30water-NPT-pos-1_00895 FINAL SINGLE POINT ENERGY -248.234200062818 Magnitude (Debye) : 4.05037 C 0.107957 -0.489236 1.699737 H 1.170307 -0.317851 1.487556 H -0.150179 -1.534631 1.801369 H -0.112221 0.031523 2.666887 C -0.873939 0.146340 0.614212 O -0.520662 0.631548 -0.446182 N -2.165297 0.031314 0.946791 H -2.409286 -0.382770 1.850314 C -3.227507 0.373182 -0.019308 H -3.158335 -0.198246 -0.910486 H -4.211560 0.310127 0.434593 H -3.131864 1.439230 -0.229912 NMA-30water-NPT-pos-1_00896 FINAL SINGLE POINT ENERGY -248.233927200271 Magnitude (Debye) : 4.05250 C 0.107340 -0.481777 1.706831 H 1.191049 -0.287924 1.461347 H -0.187331 -1.523885 1.780412 H -0.114688 0.015222 2.648851 C -0.874140 0.150981 0.625187 O -0.523538 0.633011 -0.439867 N -2.170075 0.025823 0.945051 H -2.419553 -0.358733 1.857660 C -3.231123 0.376834 -0.018741 H -3.153672 -0.186603 -0.926542 H -4.207290 0.317316 0.433882 H -3.129752 1.429550 -0.246106 NMA-30water-NPT-pos-1_00897 FINAL SINGLE POINT ENERGY -248.231889741228 Magnitude (Debye) : 4.05311 C 0.106404 -0.473186 1.712974 H 1.199732 -0.262617 1.435255 H -0.220140 -1.514438 1.759625 H -0.117103 -0.001414 2.632175 C -0.874187 0.154953 0.636886 O -0.525984 0.634565 -0.433775 N -2.174879 0.020048 0.943507 H -2.431126 -0.332926 1.860098 C -3.234245 0.381156 -0.017416 H -3.149492 -0.180281 -0.945577 H -4.204466 0.318682 0.434721 H -3.124945 1.424139 -0.265666 NMA-30water-NPT-pos-1_00898 FINAL SINGLE POINT ENERGY -248.230069772464 Magnitude (Debye) : 4.05060 C 0.105457 -0.463902 1.717276 H 1.192274 -0.243795 1.411627 H -0.246227 -1.505055 1.739239 H -0.120740 -0.013656 2.625939 C -0.874212 0.158377 0.649056 O -0.528013 0.636173 -0.427823 N -2.179608 0.014105 0.942031 H -2.444404 -0.306504 1.859653 C -3.236660 0.385809 -0.015835 H -3.146644 -0.177379 -0.962671 H -4.204646 0.314389 0.437350 H -3.117482 1.424600 -0.287663 NMA-30water-NPT-pos-1_00899 FINAL SINGLE POINT ENERGY -248.230482108387 Magnitude (Debye) : 4.04666 C 0.104512 -0.454318 1.719164 H 1.168412 -0.232267 1.391963 H -0.263692 -1.494575 1.719659 H -0.126388 -0.018458 2.636386 C -0.874362 0.161400 0.661407 O -0.529649 0.637795 -0.421907 N -2.184167 0.008125 0.940456 H -2.459886 -0.280728 1.859102 C -3.238266 0.390601 -0.014471 H -3.145881 -0.176081 -0.973359 H -4.208033 0.305113 0.441403 H -3.107895 1.430302 -0.310612 NMA-30water-NPT-pos-1_00900 FINAL SINGLE POINT ENERGY -248.232333245083 Magnitude (Debye) : 4.04410 C 0.103233 -0.444579 1.718756 H 1.131646 -0.227707 1.376706 H -0.271388 -1.482472 1.701506 H -0.133303 -0.016418 2.662604 C -0.874811 0.164188 0.673640 O -0.530924 0.639383 -0.415918 N -2.188489 0.002219 0.938660 H -2.477850 -0.256498 1.860734 C -3.239095 0.395511 -0.013660 H -3.147680 -0.175240 -0.974838 H -4.213378 0.292012 0.445905 H -3.097138 1.438815 -0.332549 NMA-30water-NPT-pos-1_00901 FINAL SINGLE POINT ENERGY -248.232775402258 Magnitude (Debye) : 4.04426 C 0.100943 -0.434614 1.716830 H 1.089382 -0.228574 1.364944 H -0.269095 -1.469154 1.685536 H -0.139333 -0.011080 2.697090 C -0.875748 0.166912 0.685449 O -0.531869 0.640890 -0.409744 N -2.192550 -0.003552 0.936648 H -2.497978 -0.234074 1.865175 C -3.239280 0.400610 -0.013565 H -3.152150 -0.174579 -0.966438 H -4.218518 0.276614 0.449570 H -3.086371 1.447070 -0.351383 NMA-30water-NPT-pos-1_00902 FINAL SINGLE POINT ENERGY -248.230880248316 Magnitude (Debye) : 4.04615 C 0.096771 -0.424313 1.714446 H 1.052408 -0.232244 1.354283 H -0.257552 -1.456004 1.672491 H -0.142116 -0.006468 2.730438 C -0.877367 0.169739 0.696535 O -0.532507 0.642269 -0.403280 N -2.196373 -0.009162 0.934570 H -2.519218 -0.213186 1.871065 C -3.238979 0.405990 -0.014166 H -3.159016 -0.174711 -0.949675 H -4.221230 0.260638 0.451225 H -3.076686 1.452492 -0.365320 NMA-30water-NPT-pos-1_00903 FINAL SINGLE POINT ENERGY -248.229106535741 Magnitude (Debye) : 4.04748 C 0.089966 -0.413623 1.712568 H 1.031739 -0.235776 1.341713 H -0.238286 -1.445148 1.662964 H -0.140007 -0.005429 2.755089 C -0.879854 0.172810 0.706617 O -0.532857 0.643477 -0.396441 N -2.200003 -0.014601 0.932657 H -2.540021 -0.193399 1.875871 C -3.238320 0.411707 -0.015278 H -3.167670 -0.177048 -0.927980 H -4.219989 0.245795 0.450179 H -3.068905 1.453699 -0.373208 NMA-30water-NPT-pos-1_00904 FINAL SINGLE POINT ENERGY -248.229816627663 Magnitude (Debye) : 4.04734 C 0.080402 -0.402502 1.711770 H 1.032363 -0.237275 1.325943 H -0.213221 -1.438842 1.657300 H -0.132331 -0.009250 2.766649 C -0.883367 0.176232 0.715457 O -0.532926 0.644488 -0.389177 N -2.203491 -0.019847 0.931124 H -2.558814 -0.174471 1.877196 C -3.237372 0.417750 -0.016616 H -3.177301 -0.183469 -0.905978 H -4.214439 0.233600 0.446445 H -3.063464 1.450790 -0.374728 NMA-30water-NPT-pos-1_00905 FINAL SINGLE POINT ENERGY -248.231812409225 Magnitude (Debye) : 4.04732 C 0.068819 -0.390946 1.712089 H 1.049566 -0.236500 1.309071 H -0.184195 -1.438481 1.655574 H -0.119320 -0.017776 2.764058 C -0.888025 0.180059 0.722877 O -0.532721 0.645294 -0.381485 N -2.206873 -0.024850 0.930101 H -2.574429 -0.156506 1.873854 C -3.236136 0.423991 -0.017896 H -3.187071 -0.195566 -0.888120 H -4.205525 0.225220 0.440761 H -3.060362 1.445340 -0.370464 NMA-30water-NPT-pos-1_00906 FINAL SINGLE POINT ENERGY -248.232479355416 Magnitude (Debye) : 4.04867 C 0.056463 -0.379123 1.713130 H 1.072801 -0.233988 1.295214 H -0.152665 -1.443642 1.657617 H -0.102001 -0.029554 2.749666 C -0.893895 0.184291 0.728772 O -0.532245 0.645914 -0.373417 N -2.210166 -0.029538 0.929587 H -2.586384 -0.139929 1.866386 C -3.234559 0.430127 -0.018965 H -3.196281 -0.213573 -0.877023 H -4.195301 0.221375 0.434446 H -3.059183 1.440122 -0.361812 NMA-30water-NPT-pos-1_00907 FINAL SINGLE POINT ENERGY -248.230652034652 Magnitude (Debye) : 4.04974 C 0.044561 -0.367467 1.714257 H 1.091842 -0.230043 1.288022 H -0.119799 -1.451907 1.663079 H -0.082053 -0.041956 2.729377 C -0.900987 0.188871 0.733125 O -0.531504 0.646393 -0.365073 N -2.213372 -0.033826 0.929457 H -2.594946 -0.125354 1.857008 C -3.232565 0.435681 -0.019869 H -3.204434 -0.235661 -0.872565 H -4.186414 0.222339 0.429077 H -3.059220 1.438421 -0.350687 NMA-30water-NPT-pos-1_00908 FINAL SINGLE POINT ENERGY -248.227418644555 Magnitude (Debye) : 4.04680 C 0.034059 -0.356596 1.714738 H 1.099782 -0.224477 1.289469 H -0.086782 -1.459705 1.671460 H -0.061493 -0.051551 2.712073 C -0.909254 0.193695 0.736003 O -0.530502 0.646797 -0.356603 N -2.216502 -0.037632 0.929509 H -2.600948 -0.113411 1.848975 C -3.230118 0.440120 -0.020812 H -3.211212 -0.258283 -0.872477 H -4.181300 0.228069 0.426045 H -3.059713 1.442874 -0.339001 NMA-30water-NPT-pos-1_00909 FINAL SINGLE POINT ENERGY -248.225482932102 Magnitude (Debye) : 4.03718 C 0.025564 -0.347119 1.713968 H 1.093473 -0.216716 1.299764 H -0.055018 -1.463598 1.682163 H -0.042158 -0.055117 2.706806 C -0.918594 0.198623 0.737557 O -0.529251 0.647213 -0.348184 N -2.219606 -0.040888 0.929546 H -2.605335 -0.104573 1.845372 C -3.227276 0.443044 -0.022038 H -3.216426 -0.277354 -0.873799 H -4.181305 0.238405 0.426102 H -3.060134 1.454172 -0.328098 NMA-30water-NPT-pos-1_00910 FINAL SINGLE POINT ENERGY -248.226215714762 Magnitude (Debye) : 4.02039 C 0.019316 -0.339410 1.711858 H 1.073333 -0.205917 1.317562 H -0.026096 -1.461302 1.694561 H -0.025312 -0.051163 2.717706 C -0.928848 0.203500 0.738006 O -0.527760 0.647735 -0.340014 N -2.222798 -0.043558 0.929475 H -2.608568 -0.099048 1.847690 C -3.224205 0.444326 -0.023730 H -3.219998 -0.289431 -0.874125 H -4.186130 0.253213 0.429104 H -3.060307 1.470456 -0.318478 NMA-30water-NPT-pos-1_00911 FINAL SINGLE POINT ENERGY -248.227668052148 Magnitude (Debye) : 3.99846 C 0.015192 -0.333509 1.709040 H 1.043337 -0.190983 1.340128 H -0.001611 -1.452201 1.708059 H -0.011810 -0.040626 2.741042 C -0.939800 0.208166 0.737608 O -0.526036 0.648455 -0.332286 N -2.226253 -0.045634 0.929354 H -2.610296 -0.096786 1.855072 C -3.221151 0.444119 -0.025946 H -3.221947 -0.292452 -0.872253 H -4.193923 0.272351 0.434079 H -3.060292 1.487954 -0.309986 NMA-30water-NPT-pos-1_00912 FINAL SINGLE POINT ENERGY -248.227366940018 Magnitude (Debye) : 3.97682 C 0.012715 -0.329190 1.706606 H 1.011026 -0.170526 1.363539 H 0.017086 -1.437468 1.722134 H -0.002499 -0.025945 2.768110 C -0.951182 0.212465 0.736642 O -0.524083 0.649453 -0.325177 N -2.230165 -0.047133 0.929348 H -2.609604 -0.097567 1.864816 C -3.218393 0.442781 -0.028594 H -3.222387 -0.286056 -0.868412 H -4.202003 0.295486 0.439584 H -3.060148 1.502421 -0.302241 NMA-30water-NPT-pos-1_00913 FINAL SINGLE POINT ENERGY -248.225605631619 Magnitude (Debye) : 3.96292 C 0.011129 -0.326081 1.705645 H 0.986376 -0.142925 1.383311 H 0.029144 -1.419887 1.736329 H 0.001721 -0.009690 2.790226 C -0.962676 0.216243 0.735386 O -0.521911 0.650797 -0.318840 N -2.234706 -0.048091 0.929644 H -2.605619 -0.101119 1.873748 C -3.216192 0.440783 -0.031441 H -3.221531 -0.271637 -0.864273 H -4.207783 0.321936 0.444148 H -3.059746 1.510482 -0.295001 NMA-30water-NPT-pos-1_00914 FINAL SINGLE POINT ENERGY -248.224991133809 Magnitude (Debye) : 3.96385 C 0.009705 -0.323737 1.706902 H 0.977771 -0.106912 1.395905 H 0.034426 -1.403292 1.750227 H 0.000100 0.006193 2.801469 C -0.973926 0.219354 0.734092 O -0.519540 0.652535 -0.313400 N -2.239971 -0.048550 0.930358 H -2.598065 -0.107199 1.879555 C -3.214749 0.438626 -0.034144 H -3.219687 -0.252111 -0.862722 H -4.209525 0.350611 0.446633 H -3.058697 1.510447 -0.288327 NMA-30water-NPT-pos-1_00915 FINAL SINGLE POINT ENERGY -248.226562149586 Magnitude (Debye) : 3.98303 C 0.008195 -0.321635 1.710609 H 0.986388 -0.062879 1.400502 H 0.033582 -1.391532 1.763403 H -0.007785 0.020595 2.799245 C -0.984550 0.221667 0.732964 O -0.517013 0.654698 -0.308940 N -2.245960 -0.048556 0.931485 H -2.587506 -0.115653 1.881556 C -3.214175 0.436752 -0.036331 H -3.217220 -0.231216 -0.867136 H -4.206775 0.380096 0.446458 H -3.056336 1.502633 -0.282617 NMA-30water-NPT-pos-1_00916 FINAL SINGLE POINT ENERGY -248.228511530738 Magnitude (Debye) : 4.01860 C 0.006934 -0.319228 1.716495 H 1.005184 -0.013781 1.399191 H 0.027903 -1.387097 1.775387 H -0.021987 0.033285 2.784198 C -0.994164 0.223080 0.732138 O -0.514399 0.657293 -0.305499 N -2.252586 -0.048155 0.932892 H -2.575297 -0.126453 1.880843 C -3.214496 0.435426 -0.037721 H -3.214524 -0.212261 -0.880003 H -4.200509 0.408809 0.443676 H -3.051771 1.489343 -0.278571 NMA-30water-NPT-pos-1_00917 FINAL SINGLE POINT ENERGY -248.228888457588 Magnitude (Debye) : 4.06317 C 0.006464 -0.316115 1.723941 H 1.023970 0.035700 1.395333 H 0.019011 -1.389993 1.785675 H -0.042252 0.044969 2.760152 C -1.002410 0.223525 0.731675 O -0.511795 0.660305 -0.303066 N -2.259697 -0.047386 0.934362 H -2.563269 -0.139702 1.879771 C -3.215667 0.434652 -0.038265 H -3.211998 -0.196844 -0.901356 H -4.192988 0.435222 0.438916 H -3.043979 1.474417 -0.277080 NMA-30water-NPT-pos-1_00918 FINAL SINGLE POINT ENERGY -248.227438962017 Magnitude (Debye) : 4.10601 C 0.007171 -0.312199 1.732123 H 1.034379 0.080796 1.392045 H 0.008573 -1.397642 1.793822 H -0.068200 0.057319 2.733899 C -1.008989 0.222974 0.731563 O -0.509323 0.663698 -0.301576 N -2.267116 -0.046290 0.935678 H -2.553222 -0.155571 1.880818 C -3.217604 0.434210 -0.038188 H -3.210055 -0.184515 -0.928230 H -4.187247 0.458076 0.433166 H -3.032005 1.462206 -0.279018 NMA-30water-NPT-pos-1_00919 FINAL SINGLE POINT ENERGY -248.225761986052 Magnitude (Debye) : 4.13716 C 0.009179 -0.307658 1.740152 H 1.031624 0.117753 1.391609 H -0.001860 -1.405943 1.799583 H -0.099536 0.072664 2.713897 C -1.013689 0.221434 0.731726 O -0.507116 0.667417 -0.300919 N -2.274663 -0.044911 0.936717 H -2.546391 -0.174140 1.885138 C -3.220198 0.433839 -0.037902 H -3.209113 -0.173631 -0.955734 H -4.186190 0.476559 0.427383 H -3.015288 1.455966 -0.284889 NMA-30water-NPT-pos-1_00920 FINAL SINGLE POINT ENERGY -248.225966955602 Magnitude (Debye) : 4.15096 C 0.012363 -0.302767 1.747329 H 1.014465 0.144282 1.395395 H -0.010929 -1.410751 1.803036 H -0.136038 0.092849 2.706909 C -1.016400 0.218948 0.732041 O -0.505303 0.671388 -0.300948 N -2.282156 -0.043311 0.937508 H -2.543183 -0.195208 1.891688 C -3.223347 0.433447 -0.037854 H -3.209541 -0.162556 -0.978844 H -4.191494 0.490361 0.422026 H -2.994030 1.456392 -0.294463 NMA-30water-NPT-pos-1_00921 FINAL SINGLE POINT ENERGY -248.228040100056 Magnitude (Debye) : 4.14739 C 0.016331 -0.297680 1.753465 H 0.984964 0.159800 1.403830 H -0.017539 -1.409062 1.804610 H -0.176998 0.117601 2.714008 C -1.017124 0.215581 0.732364 O -0.503996 0.675523 -0.301494 N -2.289400 -0.041561 0.938191 H -2.543338 -0.218243 1.897640 C -3.226976 0.433194 -0.038393 H -3.211604 -0.150437 -0.993803 H -4.202884 0.499605 0.416787 H -2.969391 1.461371 -0.306677 NMA-30water-NPT-pos-1_00922 FINAL SINGLE POINT ENERGY -248.229585790959 Magnitude (Debye) : 4.13176 C 0.020368 -0.292364 1.758950 H 0.948564 0.165728 1.416235 H -0.020925 -1.399669 1.805026 H -0.220550 0.144071 2.730031 C -1.015974 0.211408 0.732561 O -0.503281 0.679733 -0.302392 N -2.296169 -0.039733 0.938917 H -2.546324 -0.242527 1.899744 C -3.231046 0.433421 -0.039698 H -3.215423 -0.137473 -0.998835 H -4.218262 0.504714 0.410724 H -2.943329 1.467163 -0.319911 NMA-30water-NPT-pos-1_00923 FINAL SINGLE POINT ENERGY -248.228828663480 Magnitude (Debye) : 4.11085 C 0.023444 -0.286714 1.764482 H 0.914145 0.165754 1.430636 H -0.020696 -1.383437 1.805180 H -0.263814 0.168219 2.747171 C -1.013162 0.206511 0.732523 O -0.503219 0.683928 -0.303494 N -2.302215 -0.037881 0.939757 H -2.551708 -0.267436 1.895728 C -3.235530 0.434519 -0.041762 H -3.220969 -0.124921 -0.994363 H -4.234581 0.506317 0.402713 H -2.918154 1.470061 -0.332459 NMA-30water-NPT-pos-1_00924 FINAL SINGLE POINT ENERGY -248.226981646932 Magnitude (Debye) : 4.09041 C 0.024385 -0.280662 1.770743 H 0.892664 0.165312 1.444102 H -0.016829 -1.363243 1.806018 H -0.303697 0.186516 2.758724 C -1.008971 0.200973 0.732172 O -0.503843 0.688028 -0.304680 N -2.307280 -0.036022 0.940654 H -2.559337 -0.292679 1.885082 C -3.240383 0.436823 -0.044402 H -3.228074 -0.114957 -0.982928 H -4.248923 0.505196 0.391954 H -2.896058 1.467575 -0.342936 NMA-30water-NPT-pos-1_00925 FINAL SINGLE POINT ENERGY -248.227211504373 Magnitude (Debye) : 4.07475 C 0.022309 -0.274089 1.778156 H 0.892525 0.169155 1.454373 H -0.009569 -1.343466 1.808418 H -0.337631 0.196810 2.760734 C -1.003719 0.194894 0.731456 O -0.505171 0.691963 -0.305865 N -2.311127 -0.034132 0.941433 H -2.569354 -0.318432 1.869130 C -3.245519 0.440546 -0.047307 H -3.236470 -0.110364 -0.968672 H -4.259332 0.502262 0.378302 H -2.878751 1.458955 -0.350541 NMA-30water-NPT-pos-1_00926 FINAL SINGLE POINT ENERGY -248.230144696305 Magnitude (Debye) : 4.06839 C 0.017134 -0.266672 1.786699 H 0.913684 0.178093 1.462025 H 0.000757 -1.328727 1.813067 H -0.363993 0.198534 2.752279 C -0.997733 0.188387 0.730338 O -0.507205 0.695678 -0.306990 N -2.313580 -0.032151 0.941855 H -2.582059 -0.345312 1.850421 C -3.250812 0.445722 -0.050143 H -3.245843 -0.113835 -0.956116 H -4.265261 0.498508 0.362378 H -2.867225 1.445289 -0.355201 NMA-30water-NPT-pos-1_00927 FINAL SINGLE POINT ENERGY -248.233205506131 Magnitude (Debye) : 4.07455 C 0.009597 -0.258039 1.795921 H 0.947482 0.188874 1.470377 H 0.013874 -1.321954 1.820366 H -0.382408 0.192734 2.735443 C -0.991331 0.181584 0.728795 O -0.509937 0.699130 -0.308021 N -2.314544 -0.030005 0.941700 H -2.597638 -0.374114 1.831532 C -3.256110 0.452139 -0.052691 H -3.255882 -0.126894 -0.948303 H -4.267632 0.494926 0.345492 H -2.861617 1.429347 -0.357622 NMA-30water-NPT-pos-1_00928 FINAL SINGLE POINT ENERGY -248.233999041470 Magnitude (Debye) : 4.09090 C 0.000811 -0.248153 1.805127 H 0.982468 0.197262 1.483174 H 0.029482 -1.322791 1.830404 H -0.394046 0.182055 2.715344 C -0.984807 0.174626 0.726803 O -0.513344 0.702292 -0.308935 N -2.314033 -0.027643 0.940862 H -2.615787 -0.405309 1.813707 C -3.261245 0.459295 -0.054956 H -3.266281 -0.148905 -0.945346 H -4.268521 0.492402 0.329405 H -2.861184 1.415157 -0.359234 NMA-30water-NPT-pos-1_00929 FINAL SINGLE POINT ENERGY -248.232280913411 Magnitude (Debye) : 4.10928 C -0.008123 -0.237468 1.813517 H 1.009226 0.200382 1.502879 H 0.047034 -1.327723 1.842992 H -0.401704 0.170504 2.699771 C -0.978430 0.167660 0.724344 O -0.517382 0.705147 -0.309720 N -2.312161 -0.025064 0.939385 H -2.635453 -0.438589 1.796197 C -3.266042 0.466471 -0.057139 H -3.276708 -0.176982 -0.944625 H -4.270423 0.491622 0.315958 H -2.864553 1.407094 -0.361900 NMA-30water-NPT-pos-1_00930 FINAL SINGLE POINT ENERGY -248.230388260012 Magnitude (Debye) : 4.12041 C -0.016285 -0.226738 1.820360 H 1.021924 0.197246 1.530329 H 0.065592 -1.331853 1.857747 H -0.409084 0.162398 2.697220 C -0.972436 0.160819 0.721414 O -0.521984 0.707685 -0.310372 N -2.309125 -0.022317 0.937414 H -2.654934 -0.472842 1.776827 C -3.270338 0.472931 -0.059510 H -3.286807 -0.206931 -0.942413 H -4.275231 0.493031 0.306634 H -2.870342 1.408392 -0.367350 NMA-30water-NPT-pos-1_00931 FINAL SINGLE POINT ENERGY -248.230852908096 Magnitude (Debye) : 4.11833 C -0.023112 -0.216654 1.825312 H 1.018357 0.188529 1.564974 H 0.083892 -1.330876 1.874199 H -0.418847 0.160304 2.712558 C -0.967028 0.154221 0.718044 O -0.527058 0.709912 -0.310908 N -2.305159 -0.019470 0.935105 H -2.672339 -0.506589 1.753267 C -3.273996 0.478159 -0.062291 H -3.296233 -0.234513 -0.935574 H -4.283315 0.496857 0.302217 H -2.877924 1.419601 -0.376506 NMA-30water-NPT-pos-1_00932 FINAL SINGLE POINT ENERGY -248.232836063739 Magnitude (Debye) : 4.10234 C -0.028562 -0.207606 1.828706 H 0.999920 0.176359 1.605131 H 0.100524 -1.322289 1.891871 H -0.430847 0.163542 2.743279 C -0.962376 0.147959 0.714305 O -0.532495 0.711847 -0.311373 N -2.300500 -0.016572 0.932549 H -2.686088 -0.538538 1.724146 C -3.276919 0.481976 -0.065605 H -3.304709 -0.256391 -0.922494 H -4.293243 0.503151 0.302702 H -2.887718 1.438092 -0.389153 NMA-30water-NPT-pos-1_00933 FINAL SINGLE POINT ENERGY -248.233242792491 Magnitude (Debye) : 4.07628 C -0.033114 -0.199714 1.831414 H 0.971869 0.164233 1.648205 H 0.114157 -1.305832 1.910339 H -0.442704 0.169104 2.780929 C -0.958609 0.142109 0.710310 O -0.538175 0.713525 -0.311837 N -2.295360 -0.013630 0.929746 H -2.695249 -0.568019 1.689559 C -3.279059 0.484513 -0.069455 H -3.312081 -0.270676 -0.903346 H -4.302309 0.511810 0.307492 H -2.900751 1.459114 -0.404175 NMA-30water-NPT-pos-1_00934 FINAL SINGLE POINT ENERGY -248.230726598094 Magnitude (Debye) : 4.04724 C -0.037609 -0.192989 1.834432 H 0.943272 0.156835 1.691059 H 0.123745 -1.283506 1.929277 H -0.451869 0.173789 2.815940 C -0.955808 0.136737 0.706197 O -0.543978 0.714991 -0.312392 N -2.289932 -0.010601 0.926622 H -2.699636 -0.595179 1.650995 C -3.280431 0.486092 -0.073707 H -3.318369 -0.277210 -0.880056 H -4.307547 0.522575 0.315741 H -2.917917 1.477592 -0.420127 NMA-30water-NPT-pos-1_00935 FINAL SINGLE POINT ENERGY -248.227300277847 Magnitude (Debye) : 4.02319 C -0.042989 -0.187391 1.838553 H 0.924877 0.159106 1.730770 H 0.128739 -1.259228 1.948480 H -0.456951 0.175464 2.841050 C -0.953994 0.131907 0.702108 O -0.549795 0.716296 -0.313137 N -2.284405 -0.007401 0.923071 H -2.699717 -0.620910 1.610867 C -3.281112 0.487125 -0.078099 H -3.323813 -0.277656 -0.856086 H -4.306677 0.535035 0.326673 H -2.939443 1.489571 -0.435756 NMA-30water-NPT-pos-1_00936 FINAL SINGLE POINT ENERGY -248.225854741634 Magnitude (Debye) : 4.01031 C -0.049819 -0.182749 1.844207 H 0.923477 0.174143 1.765532 H 0.129237 -1.237971 1.967831 H -0.457970 0.173339 2.852359 C -0.953123 0.127696 0.698168 O -0.555531 0.717494 -0.314162 N -2.278981 -0.003943 0.919003 H -2.696315 -0.646483 1.571745 C -3.281199 0.488032 -0.082277 H -3.328880 -0.275221 -0.835905 H -4.298680 0.548650 0.339794 H -2.964708 1.492979 -0.450308 NMA-30water-NPT-pos-1_00937 FINAL SINGLE POINT ENERGY -248.226308983890 Magnitude (Debye) : 4.01024 C -0.057868 -0.178701 1.851450 H 0.936790 0.201188 1.794787 H 0.125964 -1.224278 1.987168 H -0.456190 0.167877 2.849348 C -0.953086 0.124193 0.694468 O -0.561101 0.718632 -0.315532 N -2.273887 -0.000173 0.914391 H -2.690191 -0.672907 1.535550 C -3.280778 0.489129 -0.085868 H -3.334210 -0.273703 -0.823865 H -4.283984 0.562777 0.354988 H -2.992265 1.487896 -0.463685 NMA-30water-NPT-pos-1_00938 FINAL SINGLE POINT ENERGY -248.226465436450 Magnitude (Debye) : 4.01773 C -0.066254 -0.174867 1.860024 H 0.955408 0.236063 1.818476 H 0.119966 -1.220504 2.006080 H -0.453978 0.160695 2.834835 C -0.953711 0.121493 0.691053 O -0.566429 0.719745 -0.317278 N -2.269374 0.003872 0.909291 H -2.681658 -0.700257 1.503039 C -3.279888 0.490487 -0.088610 H -3.340475 -0.275834 -0.822575 H -4.264333 0.576711 0.372499 H -3.019997 1.476515 -0.476506 NMA-30water-NPT-pos-1_00939 FINAL SINGLE POINT ENERGY -248.224767329795 Magnitude (Debye) : 4.02182 C -0.073942 -0.171108 1.869399 H 0.969039 0.273423 1.836524 H 0.112196 -1.225793 2.023790 H -0.454718 0.154443 2.814929 C -0.954785 0.119681 0.687943 O -0.571438 0.720857 -0.319400 N -2.265698 0.008062 0.903823 H -2.670538 -0.727447 1.473887 C -3.278528 0.491837 -0.090446 H -3.348221 -0.281820 -0.831615 H -4.242367 0.589728 0.392797 H -3.045421 1.462721 -0.490023 NMA-30water-NPT-pos-1_00940 FINAL SINGLE POINT ENERGY -248.221966266238 Magnitude (Debye) : 4.01148 C -0.080075 -0.167591 1.878830 H 0.970383 0.308520 1.848864 H 0.103308 -1.236544 2.039281 H -0.462452 0.152401 2.798155 C -0.956077 0.118819 0.685143 O -0.576051 0.721984 -0.321878 N -2.263078 0.012201 0.898128 H -2.656479 -0.752621 1.447238 C -3.276689 0.492651 -0.091520 H -3.357748 -0.289350 -0.847692 H -4.220899 0.601160 0.416284 H -3.066155 1.451018 -0.505760 NMA-30water-NPT-pos-1_00941 FINAL SINGLE POINT ENERGY -248.220665687976 Magnitude (Debye) : 3.98167 C -0.084142 -0.164635 1.887586 H 0.955945 0.337951 1.855603 H 0.093727 -1.247993 2.051629 H -0.480714 0.157353 2.792335 C -0.957363 0.118941 0.682666 O -0.580194 0.723140 -0.324686 N -2.261653 0.016079 0.892324 H -2.639387 -0.773897 1.422342 C -3.274386 0.492409 -0.092088 H -3.369114 -0.295034 -0.866120 H -4.202035 0.610458 0.442877 H -3.080469 1.444773 -0.524756 NMA-30water-NPT-pos-1_00942 FINAL SINGLE POINT ENERGY -248.222143404503 Magnitude (Debye) : 3.93524 C -0.086133 -0.162458 1.895325 H 0.925799 0.359923 1.857118 H 0.083807 -1.255799 2.060312 H -0.510558 0.169917 2.799829 C -0.958455 0.120059 0.680530 O -0.583792 0.724334 -0.327799 N -2.261451 0.019523 0.886483 H -2.619723 -0.790057 1.398980 C -3.271694 0.490865 -0.092431 H -3.382195 -0.295973 -0.882440 H -4.186516 0.617250 0.471629 H -3.087644 1.444598 -0.546752 NMA-30water-NPT-pos-1_00943 FINAL SINGLE POINT ENERGY -248.224186226510 Magnitude (Debye) : 3.88093 C -0.086614 -0.161064 1.902248 H 0.883466 0.374516 1.854059 H 0.073963 -1.257075 2.065349 H -0.549475 0.187860 2.815796 C -0.959223 0.122169 0.678762 O -0.586779 0.725572 -0.331190 N -2.262389 0.022431 0.880630 H -2.598586 -0.800965 1.377618 C -3.268767 0.488134 -0.092791 H -3.396769 -0.290659 -0.893429 H -4.173702 0.621376 0.500650 H -3.087948 1.448164 -0.569927 NMA-30water-NPT-pos-1_00944 FINAL SINGLE POINT ENERGY -248.223986169547 Magnitude (Debye) : 3.82983 C -0.086645 -0.160337 1.908837 H 0.835990 0.384041 1.847242 H 0.064724 -1.250909 2.067270 H -0.592565 0.207328 2.831792 C -0.959610 0.125253 0.677384 O -0.589103 0.726853 -0.334832 N -2.264297 0.024770 0.874762 H -2.577572 -0.807607 1.359304 C -3.265831 0.484611 -0.093327 H -3.412623 -0.279243 -0.897550 H -4.162200 0.622919 0.527455 H -3.082287 1.451603 -0.591477 NMA-30water-NPT-pos-1_00945 FINAL SINGLE POINT ENERGY -248.221385228756 Magnitude (Debye) : 3.79116 C -0.087550 -0.160171 1.915516 H 0.793317 0.393060 1.837444 H 0.056761 -1.238543 2.066999 H -0.634615 0.224579 2.840317 C -0.959628 0.129285 0.676393 O -0.590729 0.728176 -0.338685 N -2.266950 0.026554 0.868877 H -2.558465 -0.811720 1.345350 C -3.263143 0.480807 -0.094081 H -3.429647 -0.263492 -0.895058 H -4.150703 0.622239 0.549565 H -3.071810 1.451285 -0.608553 NMA-30water-NPT-pos-1_00946 FINAL SINGLE POINT ENERGY -248.219046993803 Magnitude (Debye) : 3.76921 C -0.090556 -0.160435 1.922489 H 0.765327 0.406898 1.825292 H 0.050878 -1.223222 2.065689 H -0.671426 0.236931 2.836856 C -0.959352 0.134231 0.675751 O -0.591637 0.729535 -0.342693 N -2.270095 0.027797 0.862997 H -2.542857 -0.815041 1.336883 C -3.260923 0.477229 -0.094969 H -3.447903 -0.246529 -0.887888 H -4.138612 0.619987 0.565086 H -3.057627 1.444969 -0.619013 NMA-30water-NPT-pos-1_00947 FINAL SINGLE POINT ENERGY -248.219261712127 Magnitude (Debye) : 3.76399 C -0.096310 -0.160764 1.929705 H 0.756438 0.428100 1.811598 H 0.047973 -1.209511 2.064510 H -0.700316 0.243021 2.820092 C -0.958889 0.140045 0.675379 O -0.591823 0.730923 -0.346776 N -2.273476 0.028454 0.857191 H -2.531809 -0.818460 1.334402 C -3.259303 0.474289 -0.095813 H -3.467623 -0.232261 -0.879171 H -4.126320 0.617081 0.573095 H -3.040626 1.432250 -0.621844 NMA-30water-NPT-pos-1_00948 FINAL SINGLE POINT ENERGY -248.221039321645 Magnitude (Debye) : 3.77354 C -0.104610 -0.160478 1.936825 H 0.762788 0.453953 1.797913 H 0.048890 -1.201780 2.064381 H -0.720373 0.242848 2.791706 C -0.958368 0.146657 0.675171 O -0.591288 0.732328 -0.350844 N -2.276847 0.028397 0.851579 H -2.525719 -0.821547 1.337572 C -3.258317 0.472209 -0.096421 H -3.489040 -0.224356 -0.872193 H -4.115193 0.614642 0.573797 H -3.021380 1.414571 -0.617346 NMA-30water-NPT-pos-1_00949 FINAL SINGLE POINT ENERGY -248.222112896186 Magnitude (Debye) : 3.79443 C -0.114647 -0.158925 1.943263 H 0.775694 0.478393 1.786419 H 0.054092 -1.202128 2.065708 H -0.732769 0.237839 2.756311 C -0.957920 0.153963 0.675023 O -0.590037 0.733747 -0.354806 N -2.279985 0.027436 0.846316 H -2.524416 -0.822801 1.345381 C -3.257937 0.470941 -0.096689 H -3.512009 -0.224915 -0.868967 H -4.107300 0.613885 0.568425 H -3.000095 1.394969 -0.607122 NMA-30water-NPT-pos-1_00950 FINAL SINGLE POINT ENERGY -248.221416083929 Magnitude (Debye) : 3.82182 C -0.125379 -0.155905 1.948256 H 0.786758 0.495622 1.779199 H 0.063310 -1.209069 2.068294 H -0.741068 0.230881 2.721336 C -0.957683 0.161823 0.674843 O -0.588077 0.735185 -0.358588 N -2.282697 0.025383 0.841548 H -2.527387 -0.820407 1.356572 C -3.258140 0.470144 -0.096663 H -3.535633 -0.233591 -0.869275 H -4.104873 0.615967 0.558855 H -2.976657 1.377450 -0.593806 NMA-30water-NPT-pos-1_00951 FINAL SINGLE POINT ENERGY -248.220197959549 Magnitude (Debye) : 3.85144 C -0.135763 -0.151729 1.950992 H 0.790298 0.502019 1.777710 H 0.075445 -1.218222 2.071520 H -0.750757 0.225844 2.695894 C -0.957786 0.170066 0.674567 O -0.585419 0.736657 -0.362133 N -2.284830 0.022110 0.837382 H -2.533999 -0.813027 1.370115 C -3.258949 0.469320 -0.096518 H -3.558246 -0.247845 -0.870980 H -4.109540 0.621811 0.546977 H -2.950884 1.365795 -0.580360 NMA-30water-NPT-pos-1_00952 FINAL SINGLE POINT ENERGY -248.221129587371 Magnitude (Debye) : 3.88167 C -0.145004 -0.146940 1.950881 H 0.783727 0.496481 1.782641 H 0.088802 -1.224413 2.074653 H -0.766768 0.225924 2.687441 C -0.958354 0.178510 0.674159 O -0.582080 0.738181 -0.365410 N -2.286288 0.017588 0.833857 H -2.543652 -0.800282 1.385532 C -3.260432 0.468046 -0.096475 H -3.577828 -0.264104 -0.871284 H -4.121551 0.631950 0.534042 H -2.923033 1.361979 -0.569076 NMA-30water-NPT-pos-1_00953 FINAL SINGLE POINT ENERGY -248.224584048844 Magnitude (Debye) : 3.91322 C -0.152892 -0.141959 1.947908 H 0.767462 0.480303 1.793938 H 0.101468 -1.223595 2.077094 H -0.789714 0.231394 2.697383 C -0.959499 0.186977 0.673612 O -0.578095 0.739773 -0.368400 N -2.287051 0.011900 0.830944 H -2.555861 -0.782816 1.403004 C -3.262678 0.466168 -0.096730 H -3.592569 -0.278976 -0.867934 H -4.139416 0.646436 0.520343 H -2.894306 1.365101 -0.560842 NMA-30water-NPT-pos-1_00954 FINAL SINGLE POINT ENERGY -248.227634953408 Magnitude (Debye) : 3.94796 C -0.159913 -0.136969 1.942690 H 0.744996 0.457118 1.810847 H 0.111665 -1.213861 2.078450 H -0.815011 0.239313 2.720317 C -0.961315 0.195314 0.672935 O -0.573518 0.741448 -0.371087 N -2.287175 0.005209 0.828551 H -2.570238 -0.761967 1.423234 C -3.265748 0.463838 -0.097409 H -3.601275 -0.290047 -0.859878 H -4.160217 0.664837 0.505407 H -2.866878 1.371776 -0.555257 NMA-30water-NPT-pos-1_00955 FINAL SINGLE POINT ENERGY -248.228129528021 Magnitude (Debye) : 3.98839 C -0.166994 -0.132053 1.936136 H 0.722870 0.432696 1.832021 H 0.118003 -1.195757 2.078529 H -0.836133 0.245652 2.747863 C -0.963857 0.203403 0.672136 O -0.568423 0.743208 -0.373443 N -2.286782 -0.002285 0.826556 H -2.586365 -0.739131 1.447043 C -3.269633 0.461400 -0.098538 H -3.603563 -0.296263 -0.847460 H -4.180441 0.686332 0.488542 H -2.843334 1.377676 -0.551371 NMA-30water-NPT-pos-1_00956 FINAL SINGLE POINT ENERGY -248.227185340141 Magnitude (Debye) : 4.03732 C -0.175143 -0.127275 1.929087 H 0.709368 0.413849 1.855865 H 0.119677 -1.172192 2.077302 H -0.847927 0.247260 2.772522 C -0.967135 0.211160 0.671213 O -0.562901 0.745049 -0.375426 N -2.286048 -0.010407 0.824849 H -2.603600 -0.715076 1.474830 C -3.274234 0.459263 -0.100024 H -3.599923 -0.298062 -0.832373 H -4.196911 0.709882 0.469364 H -2.825927 1.379079 -0.548426 NMA-30water-NPT-pos-1_00957 FINAL SINGLE POINT ENERGY -248.227342099060 Magnitude (Debye) : 4.09689 C -0.185032 -0.122552 1.922146 H 0.710559 0.405726 1.881069 H 0.116602 -1.147953 2.074870 H -0.847813 0.242523 2.789251 C -0.971114 0.218537 0.670155 O -0.557053 0.746958 -0.376980 N -2.285189 -0.019031 0.823364 H -2.620922 -0.689602 1.506142 C -3.279357 0.457800 -0.101679 H -3.591651 -0.297288 -0.817443 H -4.207486 0.734395 0.448104 H -2.816035 1.373793 -0.546246 NMA-30water-NPT-pos-1_00958 FINAL SINGLE POINT ENERGY -248.228983912051 Magnitude (Debye) : 4.16698 C -0.196618 -0.117509 1.915644 H 0.725680 0.408971 1.906695 H 0.109374 -1.128553 2.071342 H -0.835760 0.231321 2.795738 C -0.975724 0.225514 0.668953 O -0.550978 0.748920 -0.378057 N -2.284440 -0.028080 0.822087 H -2.636965 -0.661742 1.539633 C -3.284733 0.457278 -0.103253 H -3.580586 -0.296742 -0.806079 H -4.211420 0.758881 0.425680 H -2.813861 1.361500 -0.545357 NMA-30water-NPT-pos-1_00959 FINAL SINGLE POINT ENERGY -248.230401300715 Magnitude (Debye) : 4.24268 C -0.209134 -0.111640 1.909705 H 0.747257 0.419962 1.931606 H 0.098912 -1.118384 2.066593 H -0.814039 0.214853 2.792459 C -0.980869 0.232091 0.667603 O -0.544771 0.750922 -0.378623 N -2.284018 -0.037484 0.821031 H -2.650274 -0.630351 1.573457 C -3.290063 0.457763 -0.104519 H -3.568639 -0.299184 -0.801265 H -4.209432 0.782560 0.403610 H -2.818323 1.343783 -0.546970 NMA-30water-NPT-pos-1_00960 FINAL SINGLE POINT ENERGY -248.230082735168 Magnitude (Debye) : 4.31336 C -0.221449 -0.104670 1.904283 H 0.765882 0.433661 1.954117 H 0.085876 -1.118877 2.060014 H -0.787052 0.195478 2.782877 C -0.986448 0.238279 0.666109 O -0.538522 0.752945 -0.378664 N -2.284099 -0.047143 0.820190 H -2.659654 -0.594684 1.605869 C -3.295081 0.459032 -0.105358 H -3.557252 -0.305993 -0.804315 H -4.203524 0.804911 0.383801 H -2.827142 1.323861 -0.552863 NMA-30water-NPT-pos-1_00961 FINAL SINGLE POINT ENERGY -248.228035447860 Magnitude (Debye) : 4.36587 C -0.232408 -0.096761 1.899149 H 0.774232 0.445875 1.972291 H 0.070340 -1.127949 2.050513 H -0.760905 0.176399 2.773390 C -0.992363 0.244097 0.664488 O -0.532317 0.754970 -0.378192 N -2.284812 -0.056908 0.819514 H -2.664441 -0.554699 1.635710 C -3.299605 0.460573 -0.105822 H -3.547176 -0.316331 -0.814173 H -4.196488 0.825654 0.368226 H -2.837286 1.305828 -0.565040 NMA-30water-NPT-pos-1_00962 FINAL SINGLE POINT ENERGY -248.226190674400 Magnitude (Debye) : 4.39002 C -0.241068 -0.088400 1.893973 H 0.768433 0.454014 1.984404 H 0.051981 -1.141180 2.036862 H -0.742057 0.160831 2.771773 C -0.998522 0.249577 0.662766 O -0.526248 0.756972 -0.377230 N -2.286248 -0.066585 0.818896 H -2.664619 -0.511046 1.662612 C -3.303536 0.461764 -0.106113 H -3.538706 -0.327547 -0.827865 H -4.191084 0.844615 0.358475 H -2.845894 1.293194 -0.585003 NMA-30water-NPT-pos-1_00963 FINAL SINGLE POINT ENERGY -248.226587434697 Magnitude (Debye) : 4.38213 C -0.246952 -0.080129 1.888582 H 0.748118 0.457169 1.989301 H 0.030517 -1.153662 2.018153 H -0.734794 0.150643 2.783144 C -1.004836 0.254764 0.660975 O -0.520408 0.758923 -0.375806 N -2.288463 -0.075956 0.818175 H -2.660743 -0.464818 1.686914 C -3.306820 0.462143 -0.106532 H -3.532081 -0.336457 -0.841731 H -4.189014 0.861471 0.355279 H -2.851390 1.287194 -0.612764 NMA-30water-NPT-pos-1_00964 FINAL SINGLE POINT ENERGY -248.228336879589 Magnitude (Debye) : 4.34497 C -0.250241 -0.072367 1.883234 H 0.716385 0.456171 1.986621 H 0.006031 -1.161411 1.994085 H -0.739237 0.145516 2.805997 C -1.011215 0.259717 0.659141 O -0.514898 0.760787 -0.373936 N -2.291476 -0.084814 0.817165 H -2.653719 -0.417195 1.709324 C -3.309419 0.461590 -0.107407 H -3.527716 -0.340547 -0.852587 H -4.190241 0.875538 0.358248 H -2.853998 1.286141 -0.646278 NMA-30water-NPT-pos-1_00965 FINAL SINGLE POINT ENERGY -248.228780501548 Magnitude (Debye) : 4.28629 C -0.251740 -0.065419 1.878527 H 0.679911 0.453754 1.976921 H -0.020903 -1.162086 1.965029 H -0.752062 0.143639 2.832998 C -1.017563 0.264508 0.657281 O -0.509814 0.762524 -0.371619 N -2.295279 -0.092984 0.815702 H -2.644536 -0.369156 1.730417 C -3.311326 0.460301 -0.109022 H -3.526243 -0.338655 -0.858406 H -4.193117 0.885796 0.365996 H -2.855238 1.286462 -0.681881 NMA-30water-NPT-pos-1_00966 FINAL SINGLE POINT ENERGY -248.227173988858 Magnitude (Debye) : 4.21670 C -0.252652 -0.059566 1.875036 H 0.648455 0.454442 1.961573 H -0.049209 -1.155282 1.931927 H -0.768861 0.143046 2.855455 C -1.023791 0.269205 0.655406 O -0.505243 0.764094 -0.368848 N -2.299838 -0.100346 0.813684 H -2.634053 -0.321346 1.750163 C -3.312577 0.458640 -0.111544 H -3.528464 -0.331202 -0.858602 H -4.195205 0.891182 0.376619 H -2.856921 1.284468 -0.715435 NMA-30water-NPT-pos-1_00967 FINAL SINGLE POINT ENERGY -248.225788486231 Magnitude (Debye) : 4.14618 C -0.254212 -0.054999 1.873084 H 0.631972 0.463101 1.942244 H -0.077375 -1.142572 1.896100 H -0.785780 0.142375 2.866731 C -1.029825 0.273861 0.653536 O -0.501251 0.765468 -0.365628 N -2.305086 -0.106821 0.811096 H -2.622932 -0.274154 1.767716 C -3.313236 0.457001 -0.114985 H -3.535279 -0.320147 -0.854043 H -4.194256 0.890974 0.388241 H -2.860378 1.277643 -0.743388 NMA-30water-NPT-pos-1_00968 FINAL SINGLE POINT ENERGY -248.226637003960 Magnitude (Debye) : 4.08134 C -0.257150 -0.051594 1.872739 H 0.634932 0.481717 1.920127 H -0.103573 -1.127249 1.858994 H -0.800078 0.140992 2.863394 C -1.035611 0.278507 0.651707 O -0.497878 0.766629 -0.361990 N -2.310913 -0.112359 0.807995 H -2.611744 -0.227908 1.781635 C -3.313365 0.455715 -0.119201 H -3.547603 -0.308662 -0.846804 H -4.188903 0.885086 0.399431 H -2.866099 1.265140 -0.763433 NMA-30water-NPT-pos-1_00969 FINAL SINGLE POINT ENERGY -248.228432777717 Magnitude (Debye) : 4.02418 C -0.261374 -0.048779 1.873843 H 0.652911 0.507192 1.895813 H -0.125884 -1.113548 1.821935 H -0.810280 0.138905 2.845317 C -1.041111 0.283145 0.649975 O -0.495140 0.767573 -0.357996 N -2.317161 -0.116921 0.804464 H -2.601125 -0.183060 1.790403 C -3.313009 0.454970 -0.123944 H -3.566209 -0.300389 -0.839505 H -4.178996 0.874195 0.409453 H -2.873661 1.247835 -0.774813 NMA-30water-NPT-pos-1_00970 FINAL SINGLE POINT ENERGY -248.228853608560 Magnitude (Debye) : 3.97291 C -0.266210 -0.045799 1.875986 H 0.676101 0.533205 1.869948 H -0.142641 -1.105169 1.786007 H -0.816407 0.136677 2.815691 C -1.046307 0.287754 0.648411 O -0.493034 0.768309 -0.353740 N -2.323637 -0.120475 0.800575 H -2.591897 -0.140240 1.793025 C -3.312234 0.454728 -0.128945 H -3.591426 -0.298229 -0.834221 H -4.165660 0.859720 0.418342 H -2.881788 1.228175 -0.778461 NMA-30water-NPT-pos-1_00971 FINAL SINGLE POINT ENERGY -248.227067787876 Magnitude (Debye) : 3.92288 C -0.270819 -0.042144 1.878480 H 0.695034 0.553664 1.843685 H -0.152762 -1.103555 1.752177 H -0.820282 0.135368 2.781035 C -1.051195 0.292291 0.647097 O -0.491548 0.768861 -0.349340 N -2.330145 -0.123004 0.796363 H -2.585078 -0.100166 1.789458 C -3.311191 0.454664 -0.134007 H -3.622736 -0.303092 -0.831420 H -4.151071 0.843647 0.426809 H -2.888556 1.209845 -0.776918 NMA-30water-NPT-pos-1_00972 FINAL SINGLE POINT ENERGY -248.223981523265 Magnitude (Debye) : 3.86965 C -0.274420 -0.037740 1.880408 H 0.703381 0.564524 1.818558 H -0.155914 -1.107151 1.721558 H -0.825472 0.136380 2.750458 C -1.055778 0.296703 0.646107 O -0.490668 0.769262 -0.344918 N -2.336508 -0.124514 0.791811 H -2.581795 -0.063509 1.780744 C -3.310137 0.454220 -0.139041 H -3.658509 -0.313490 -0.829735 H -4.137873 0.828197 0.435917 H -2.891823 1.197004 -0.773782 NMA-30water-NPT-pos-1_00973 FINAL SINGLE POINT ENERGY -248.222041259706 Magnitude (Debye) : 3.81216 C -0.276440 -0.032865 1.880855 H 0.698367 0.564116 1.796181 H -0.152457 -1.112298 1.695532 H -0.835905 0.140950 2.732865 C -1.060050 0.300929 0.645489 O -0.490383 0.769544 -0.340592 N -2.342566 -0.125042 0.786861 H -2.583107 -0.030770 1.768791 C -3.309404 0.452812 -0.144057 H -3.696171 -0.326279 -0.826810 H -4.128282 0.815376 0.446524 H -2.890030 1.192887 -0.772450 NMA-30water-NPT-pos-1_00974 FINAL SINGLE POINT ENERGY -248.222639614406 Magnitude (Debye) : 3.75348 C -0.276759 -0.027922 1.879327 H 0.680641 0.553108 1.777960 H -0.143269 -1.114987 1.675588 H -0.852956 0.149269 2.732256 C -1.064009 0.304912 0.645262 O -0.490681 0.769738 -0.336461 N -2.348184 -0.124650 0.781448 H -2.589806 -0.002254 1.755818 C -3.309317 0.450093 -0.149146 H -3.732752 -0.337968 -0.820493 H -4.123245 0.806600 0.458687 H -2.883115 1.198208 -0.774566 NMA-30water-NPT-pos-1_00975 FINAL SINGLE POINT ENERGY -248.223721837145 Magnitude (Debye) : 3.69947 C -0.275892 -0.023292 1.876000 H 0.654388 0.534566 1.764813 H -0.129544 -1.112315 1.663006 H -0.873591 0.160026 2.745256 C -1.067662 0.308591 0.645434 O -0.491543 0.769873 -0.332619 N -2.353259 -0.123418 0.775548 H -2.602211 0.021836 1.743634 C -3.310134 0.446098 -0.154449 H -3.765527 -0.345791 -0.809636 H -4.122120 0.802526 0.471389 H -2.872858 1.210573 -0.779358 NMA-30water-NPT-pos-1_00976 FINAL SINGLE POINT ENERGY -248.222667831166 Magnitude (Debye) : 3.65709 C -0.274877 -0.019334 1.871524 H 0.627465 0.513995 1.756921 H -0.112596 -1.103222 1.658572 H -0.892041 0.171047 2.763988 C -1.071044 0.311900 0.646012 O -0.492942 0.769978 -0.329155 N -2.357726 -0.121420 0.769220 H -2.620016 0.041248 1.733028 C -3.312017 0.441196 -0.160079 H -3.792509 -0.348323 -0.794397 H -4.123085 0.803151 0.482789 H -2.862229 1.225532 -0.784478 NMA-30water-NPT-pos-1_00977 FINAL SINGLE POINT ENERGY -248.220244249196 Magnitude (Debye) : 3.63279 C -0.274939 -0.016380 1.866649 H 0.610224 0.498535 1.753697 H -0.093673 -1.088697 1.662417 H -0.902871 0.180292 2.780615 C -1.074215 0.314768 0.647008 O -0.494837 0.770087 -0.326167 N -2.361555 -0.118717 0.762612 H -2.642247 0.055564 1.723619 C -3.315030 0.435930 -0.166047 H -3.812772 -0.345725 -0.776215 H -4.123944 0.808074 0.490817 H -2.854294 1.238365 -0.787473 NMA-30water-NPT-pos-1_00978 FINAL SINGLE POINT ENERGY -248.219700524002 Magnitude (Debye) : 3.63147 C -0.276991 -0.014573 1.861990 H 0.611030 0.494177 1.754309 H -0.073760 -1.071581 1.673996 H -0.902690 0.186413 2.789781 C -1.077242 0.317127 0.648431 O -0.497180 0.770227 -0.323752 N -2.364754 -0.115357 0.755933 H -2.667394 0.064209 1.714261 C -3.319129 0.430890 -0.172236 H -3.826616 -0.339771 -0.757628 H -4.122885 0.816738 0.493776 H -2.851371 1.245430 -0.786829 NMA-30water-NPT-pos-1_00979 FINAL SINGLE POINT ENERGY -248.221824847684 Magnitude (Debye) : 3.65657 C -0.281108 -0.013627 1.857905 H 0.630138 0.502143 1.758467 H -0.053412 -1.055906 1.692225 H -0.890493 0.188896 2.789189 C -1.080188 0.318921 0.650276 O -0.499925 0.770419 -0.322003 N -2.367366 -0.111386 0.749398 H -2.693705 0.066580 1.703736 C -3.324175 0.426618 -0.178420 H -3.835519 -0.333565 -0.741903 H -4.118959 0.828617 0.490729 H -2.854629 1.244806 -0.782392 NMA-30water-NPT-pos-1_00980 FINAL SINGLE POINT ENERGY -248.224246070720 Magnitude (Debye) : 3.70794 C -0.286491 -0.012908 1.854498 H 0.659155 0.518562 1.766378 H -0.032791 -1.045613 1.715738 H -0.867578 0.188069 2.779637 C -1.083094 0.320127 0.652498 O -0.503038 0.770677 -0.320988 N -2.369475 -0.106856 0.743187 H -2.719505 0.062221 1.691407 C -3.329989 0.423519 -0.184328 H -3.841693 -0.330762 -0.732329 H -4.112301 0.843306 0.481672 H -2.863957 1.236518 -0.775450 NMA-30water-NPT-pos-1_00981 FINAL SINGLE POINT ENERGY -248.225072252025 Magnitude (Debye) : 3.77875 C -0.291932 -0.011847 1.851655 H 0.686913 0.537753 1.777965 H -0.011996 -1.042902 1.743168 H -0.837436 0.185080 2.765044 C -1.085970 0.320759 0.654997 O -0.506510 0.770999 -0.320735 N -2.371202 -0.101839 0.737414 H -2.743454 0.050952 1.677556 C -3.336436 0.421748 -0.189725 H -3.847140 -0.334186 -0.731151 H -4.104101 0.860539 0.467525 H -2.877938 1.222545 -0.768655 NMA-30water-NPT-pos-1_00982 FINAL SINGLE POINT ENERGY -248.224259726145 Magnitude (Debye) : 3.85632 C -0.296225 -0.010239 1.849071 H 0.704511 0.554975 1.792464 H 0.008485 -1.047138 1.773237 H -0.805366 0.181790 2.752178 C -1.088784 0.320862 0.657610 O -0.510352 0.771365 -0.321228 N -2.372686 -0.096421 0.732111 H -2.764680 0.032885 1.663354 C -3.343483 0.421110 -0.194493 H -3.852616 -0.344418 -0.738590 H -4.096372 0.880153 0.449943 H -2.894009 1.206508 -0.765743 NMA-30water-NPT-pos-1_00983 FINAL SINGLE POINT ENERGY -248.223495211871 Magnitude (Debye) : 3.92713 C -0.298387 -0.008258 1.846376 H 0.706898 0.567305 1.808546 H 0.027603 -1.055214 1.804655 H -0.777233 0.180321 2.748944 C -1.091477 0.320508 0.660131 O -0.514595 0.771740 -0.322403 N -2.374068 -0.090693 0.727245 H -2.782750 0.008356 1.650501 C -3.351195 0.421114 -0.198660 H -3.857367 -0.359427 -0.752693 H -4.091475 0.901984 0.430930 H -2.909043 1.192695 -0.770776 NMA-30water-NPT-pos-1_00984 FINAL SINGLE POINT ENERGY -248.224845516967 Magnitude (Debye) : 3.98190 C -0.297867 -0.006251 1.843433 H 0.692817 0.573678 1.824606 H 0.043996 -1.063046 1.836024 H -0.757152 0.182132 2.760381 C -1.093978 0.319775 0.662344 O -0.519276 0.772082 -0.324173 N -2.375494 -0.084731 0.722749 H -2.797486 -0.022196 1.640600 C -3.359639 0.421223 -0.202401 H -3.859830 -0.375595 -0.770161 H -4.091438 0.925671 0.412270 H -2.920500 1.184208 -0.786707 NMA-30water-NPT-pos-1_00985 FINAL SINGLE POINT ENERGY -248.227807017508 Magnitude (Debye) : 4.01808 C -0.294716 -0.004549 1.840622 H 0.664604 0.574908 1.839028 H 0.056419 -1.067086 1.865897 H -0.745747 0.187199 2.784854 C -1.096238 0.318725 0.664070 O -0.524421 0.772349 -0.326443 N -2.377113 -0.078585 0.718569 H -2.808709 -0.058299 1.634483 C -3.368767 0.421155 -0.206013 H -3.858619 -0.389233 -0.787516 H -4.097229 0.950399 0.394932 H -2.927601 1.181153 -0.813840 NMA-30water-NPT-pos-1_00986 FINAL SINGLE POINT ENERGY -248.229637671498 Magnitude (Debye) : 4.03985 C -0.289558 -0.003423 1.838723 H 0.628224 0.573872 1.850437 H 0.064095 -1.065240 1.892923 H -0.740894 0.194222 2.814866 C -1.098239 0.317392 0.665194 O -0.530039 0.772507 -0.329135 N -2.379071 -0.072280 0.714702 H -2.816026 -0.099414 1.631755 C -3.378387 0.420998 -0.209863 H -3.853152 -0.397707 -0.801952 H -4.108392 0.974743 0.378804 H -2.931533 1.180519 -0.849422 NMA-30water-NPT-pos-1_00987 FINAL SINGLE POINT ENERGY -248.228993349876 Magnitude (Debye) : 4.05555 C -0.283419 -0.003135 1.838526 H 0.592986 0.575587 1.857910 H 0.066946 -1.057231 1.916002 H -0.739827 0.201547 2.841477 C -1.099999 0.315772 0.665671 O -0.536117 0.772533 -0.332193 N -2.381497 -0.065826 0.711199 H -2.818843 -0.144799 1.630848 C -3.388222 0.421103 -0.214282 H -3.843846 -0.399972 -0.811770 H -4.123278 0.996805 0.362937 H -2.934526 1.177950 -0.888786 NMA-30water-NPT-pos-1_00988 FINAL SINGLE POINT ENERGY -248.227862539675 Magnitude (Debye) : 4.07304 C -0.277452 -0.003906 1.840538 H 0.569374 0.586131 1.861062 H 0.065713 -1.044655 1.934402 H -0.740464 0.207887 2.857768 C -1.101553 0.313840 0.665520 O -0.542626 0.772412 -0.335579 N -2.384491 -0.059237 0.708144 H -2.816602 -0.193404 1.629540 C -3.397977 0.421901 -0.219476 H -3.832087 -0.396734 -0.816536 H -4.139721 1.014646 0.346112 H -2.938717 1.169757 -0.927003 NMA-30water-NPT-pos-1_00989 FINAL SINGLE POINT ENERGY -248.228926376046 Magnitude (Debye) : 4.09625 C -0.272490 -0.005681 1.844922 H 0.563885 0.609298 1.859863 H 0.061982 -1.030785 1.947828 H -0.741698 0.212584 2.860072 C -1.102942 0.311565 0.664799 O -0.549528 0.772136 -0.339270 N -2.388122 -0.052537 0.705626 H -2.809099 -0.243872 1.625667 C -3.407387 0.423776 -0.225488 H -3.820067 -0.390358 -0.817049 H -4.155774 1.026783 0.327397 H -2.945481 1.154002 -0.960082 NMA-30water-NPT-pos-1_00990 FINAL SINGLE POINT ENERGY -248.231658493905 Magnitude (Debye) : 4.12320 C -0.268665 -0.007896 1.851527 H 0.574614 0.643054 1.854421 H 0.058006 -1.019914 1.956377 H -0.743348 0.215661 2.848057 C -1.104193 0.308929 0.663570 O -0.556792 0.771703 -0.343239 N -2.392405 -0.045759 0.703702 H -2.796708 -0.294719 1.617705 C -3.416223 0.426982 -0.232214 H -3.810419 -0.384430 -0.815023 H -4.170223 1.032557 0.306496 H -2.955182 1.130741 -0.985595 NMA-30water-NPT-pos-1_00991 FINAL SINGLE POINT ENERGY -248.233599810802 Magnitude (Debye) : 4.14697 C -0.265527 -0.009654 1.859888 H 0.593312 0.680318 1.845117 H 0.056160 -1.016012 1.960381 H -0.746190 0.217804 2.824627 C -1.105308 0.305936 0.661881 O -0.564391 0.771105 -0.347444 N -2.397299 -0.038933 0.702373 H -2.780433 -0.344583 1.605087 C -3.424295 0.431554 -0.239445 H -3.805629 -0.382776 -0.812384 H -4.182813 1.032313 0.283874 H -2.967101 1.101894 -1.002985 NMA-30water-NPT-pos-1_00992 FINAL SINGLE POINT ENERGY -248.233629273235 Magnitude (Debye) : 4.15783 C -0.262429 -0.010214 1.869247 H 0.611032 0.713054 1.832815 H 0.058132 -1.020871 1.960193 H -0.752081 0.220319 2.795741 C -1.106270 0.302599 0.659759 O -0.572299 0.770330 -0.351835 N -2.402701 -0.032072 0.701578 H -2.761820 -0.392474 1.588236 C -3.431493 0.437222 -0.246939 H -3.807302 -0.388019 -0.810266 H -4.194277 1.027359 0.260698 H -2.979482 1.070948 -1.013724 NMA-30water-NPT-pos-1_00993 FINAL SINGLE POINT ENERGY -248.232233880517 Magnitude (Debye) : 4.14757 C -0.258762 -0.009322 1.878649 H 0.621424 0.735184 1.818776 H 0.064303 -1.032870 1.956119 H -0.763797 0.224904 2.769442 C -1.107068 0.298939 0.657227 O -0.580491 0.769371 -0.356359 N -2.408476 -0.025161 0.701213 H -2.742751 -0.437903 1.568334 C -3.437830 0.443370 -0.254472 H -3.815663 -0.400356 -0.808317 H -4.206099 1.019715 0.238604 H -2.989764 1.042420 -1.021166 NMA-30water-NPT-pos-1_00994 FINAL SINGLE POINT ENERGY -248.231187584534 Magnitude (Debye) : 4.11364 C -0.254089 -0.007174 1.887181 H 0.621328 0.743444 1.804419 H 0.073784 -1.047542 1.948587 H -0.783904 0.232985 2.753074 C -1.107717 0.294967 0.654322 O -0.588929 0.768232 -0.360982 N -2.414469 -0.018162 0.701162 H -2.725135 -0.480804 1.546839 C -3.443434 0.449163 -0.261859 H -3.829582 -0.417494 -0.804910 H -4.219945 1.011619 0.219255 H -2.995213 1.020826 -1.029631 NMA-30water-NPT-pos-1_00995 FINAL SINGLE POINT ENERGY -248.231705534951 Magnitude (Debye) : 4.06057 C -0.248346 -0.004173 1.894294 H 0.610518 0.737375 1.791099 H 0.084978 -1.059511 1.938350 H -0.812597 0.244695 2.749357 C -1.108273 0.290686 0.651108 O -0.597556 0.766926 -0.365694 N -2.420530 -0.011031 0.701333 H -2.710587 -0.521249 1.524883 C -3.448468 0.453813 -0.268990 H -3.847070 -0.435728 -0.798086 H -4.236797 1.004887 0.203792 H -2.994064 1.009140 -1.042461 NMA-30water-NPT-pos-1_00996 FINAL SINGLE POINT ENERGY -248.232551828800 Magnitude (Debye) : 3.99834 C -0.241985 -0.000730 1.899935 H 0.591608 0.719339 1.779889 H 0.096205 -1.064386 1.926500 H -0.846407 0.258419 2.754948 C -1.108828 0.286089 0.647685 O -0.606300 0.765471 -0.370511 N -2.426524 -0.003750 0.701688 H -2.700212 -0.559095 1.502839 C -3.453050 0.456844 -0.275888 H -3.865887 -0.451319 -0.786474 H -4.256216 1.000433 0.192410 H -2.986649 1.007552 -1.059993 NMA-30water-NPT-pos-1_00997 FINAL SINGLE POINT ENERGY -248.231329823954 Magnitude (Debye) : 3.93885 C -0.235923 0.002745 1.904363 H 0.570219 0.694667 1.771320 H 0.106132 -1.059872 1.914309 H -0.879488 0.271576 2.763228 C -1.109496 0.281176 0.644167 O -0.615081 0.763886 -0.375464 N -2.432343 0.003661 0.702242 H -2.694574 -0.593759 1.480307 C -3.457225 0.458171 -0.282695 H -3.884032 -0.461510 -0.769769 H -4.276216 0.998210 0.184358 H -2.975495 1.013591 -1.079268 NMA-30water-NPT-pos-1_00998 FINAL SINGLE POINT ENERGY -248.227938022028 Magnitude (Debye) : 3.89116 C -0.231323 0.005809 1.907887 H 0.554648 0.671319 1.765176 H 0.114003 -1.046196 1.903049 H -0.906061 0.281769 2.768041 C -1.110389 0.275967 0.640667 O -0.623823 0.762189 -0.380584 N -2.437931 0.011146 0.703045 H -2.693818 -0.624314 1.456514 C -3.461008 0.458011 -0.289559 H -3.900083 -0.465074 -0.748793 H -4.293910 0.997595 0.178348 H -2.964240 1.023515 -1.095780 NMA-30water-NPT-pos-1_00999 FINAL SINGLE POINT ENERGY -248.225218652650 Magnitude (Debye) : 3.85868 C -0.229273 0.008116 1.910711 H 0.553340 0.657558 1.760719 H 0.119778 -1.026089 1.893820 H -0.922019 0.287457 2.765588 C -1.111597 0.270521 0.637260 O -0.632469 0.760382 -0.385882 N -2.443272 0.018628 0.704148 H -2.697844 -0.649830 1.430851 C -3.464403 0.456736 -0.296525 H -3.913390 -0.462526 -0.725342 H -4.306441 0.997900 0.173106 H -2.956301 1.033759 -1.105559 NMA-30water-NPT-pos-1_01000 FINAL SINGLE POINT ENERGY -248.225240690036 Magnitude (Debye) : 3.84045 C -0.230308 0.009743 1.912820 H 0.569680 0.657388 1.757614 H 0.124178 -1.004314 1.887424 H -0.925522 0.288142 2.754829 C -1.113158 0.264935 0.633972 O -0.640981 0.758455 -0.391339 N -2.448373 0.026041 0.705568 H -2.706442 -0.669763 1.403283 C -3.467379 0.454773 -0.303487 H -3.924129 -0.456058 -0.701914 H -4.311752 0.998740 0.167774 H -2.953998 1.041743 -1.106391 NMA-30water-NPT-pos-1_01001 FINAL SINGLE POINT ENERGY -248.226306113328 Magnitude (Debye) : 3.83365 C -0.234115 0.011303 1.913921 H 0.598883 0.668017 1.756650 H 0.128493 -0.986482 1.884294 H -0.917209 0.284395 2.737473 C -1.115062 0.259343 0.630778 O -0.649340 0.756383 -0.396902 N -2.453254 0.033344 0.707281 H -2.719357 -0.684218 1.374514 C -3.469862 0.452520 -0.310202 H -3.933185 -0.449107 -0.681307 H -4.309028 1.000212 0.162115 H -2.958193 1.046202 -1.098231 NMA-30water-NPT-pos-1_01002 FINAL SINGLE POINT ENERGY -248.225961637643 Magnitude (Debye) : 3.83354 C -0.239751 0.013536 1.913492 H 0.631302 0.682740 1.759129 H 0.133961 -0.977026 1.884525 H -0.900337 0.277837 2.717985 C -1.117275 0.253891 0.627627 O -0.657538 0.754135 -0.402505 N -2.457945 0.040528 0.709219 H -2.736296 -0.693968 1.345882 C -3.471771 0.450265 -0.316335 H -3.941764 -0.445370 -0.666058 H -4.298844 1.002875 0.156537 H -2.968188 1.047305 -1.083245 NMA-30water-NPT-pos-1_01003 FINAL SINGLE POINT ENERGY -248.223994480622 Magnitude (Debye) : 3.83380 C -0.246026 0.016814 1.910884 H 0.657706 0.695196 1.765846 H 0.140928 -0.977171 1.887973 H -0.880520 0.270945 2.703234 C -1.119765 0.248715 0.624478 O -0.665568 0.751688 -0.408089 N -2.462479 0.047597 0.711300 H -2.756870 -0.700188 1.319046 C -3.473082 0.448070 -0.321517 H -3.950727 -0.447363 -0.657822 H -4.283041 1.007611 0.151997 H -2.981805 1.046662 -1.065595 NMA-30water-NPT-pos-1_01004 FINAL SINGLE POINT ENERGY -248.222345765294 Magnitude (Debye) : 3.82877 C -0.251824 0.021005 1.905502 H 0.671856 0.701266 1.776709 H 0.148438 -0.984455 1.894317 H -0.864094 0.266328 2.700614 C -1.122518 0.243921 0.621315 O -0.673419 0.749026 -0.413617 N -2.466891 0.054537 0.713438 H -2.780481 -0.703956 1.295549 C -3.473868 0.445726 -0.325407 H -3.959966 -0.455239 -0.656964 H -4.264311 1.015338 0.149742 H -2.995816 1.046965 -1.050730 NMA-30water-NPT-pos-1_01005 FINAL SINGLE POINT ENERGY -248.223055958900 Magnitude (Debye) : 3.81576 C -0.256433 0.025702 1.897118 H 0.670875 0.699255 1.790868 H 0.154622 -0.994222 1.903047 H -0.854814 0.265369 2.713975 C -1.125548 0.239582 0.618162 O -0.681067 0.746144 -0.419080 N -2.471217 0.061291 0.715574 H -2.806192 -0.705759 1.276452 C -3.474271 0.442861 -0.327781 H -3.968343 -0.466735 -0.662633 H -4.245495 1.026634 0.150902 H -3.006989 1.050896 -1.043774 NMA-30water-NPT-pos-1_01006 FINAL SINGLE POINT ENERGY -248.225351253207 Magnitude (Debye) : 3.79593 C -0.259790 0.030491 1.886144 H 0.655092 0.689710 1.806929 H 0.157482 -1.001732 1.913430 H -0.851569 0.267325 2.740271 C -1.128886 0.235748 0.615061 O -0.688479 0.743039 -0.424489 N -2.475501 0.067745 0.717676 H -2.832691 -0.705278 1.262233 C -3.474407 0.439211 -0.328632 H -3.974234 -0.478282 -0.673217 H -4.228757 1.041314 0.155978 H -3.013568 1.059423 -1.047311 NMA-30water-NPT-pos-1_01007 FINAL SINGLE POINT ENERGY -248.226480779506 Magnitude (Debye) : 3.77458 C -0.262395 0.035007 1.873505 H 0.628087 0.675407 1.823178 H 0.155517 -1.003611 1.924539 H -0.850023 0.270063 2.771089 C -1.132579 0.232457 0.612055 O -0.695627 0.739706 -0.429862 N -2.479802 0.073750 0.719736 H -2.858451 -0.701626 1.252953 C -3.474317 0.434840 -0.328207 H -3.976238 -0.486419 -0.686868 H -4.215032 1.058174 0.164487 H -3.016089 1.070753 -1.060117 NMA-30water-NPT-pos-1_01008 FINAL SINGLE POINT ENERGY -248.224851005215 Magnitude (Debye) : 3.75947 C -0.265067 0.038862 1.860244 H 0.596767 0.661378 1.837817 H 0.148059 -0.998456 1.935342 H -0.845980 0.271481 2.797189 C -1.136675 0.229750 0.609151 O -0.702494 0.736137 -0.435206 N -2.484183 0.079160 0.721757 H -2.882009 -0.693863 1.248584 C -3.473984 0.430147 -0.326905 H -3.973651 -0.488792 -0.701891 H -4.204050 1.075104 0.174988 H -3.016715 1.081085 -1.078053 NMA-30water-NPT-pos-1_01009 FINAL SINGLE POINT ENERGY -248.221959869370 Magnitude (Debye) : 3.75751 C -0.268721 0.041643 1.847214 H 0.570379 0.654213 1.849301 H 0.135396 -0.986948 1.944814 H -0.837189 0.270303 2.811645 C -1.141211 0.227677 0.606311 O -0.709073 0.732318 -0.440508 N -2.488678 0.083865 0.723732 H -2.902230 -0.681497 1.249255 C -3.473374 0.425708 -0.325120 H -3.966627 -0.484632 -0.716978 H -4.194882 1.089592 0.185519 H -3.017840 1.086429 -1.096165 NMA-30water-NPT-pos-1_01010 FINAL SINGLE POINT ENERGY -248.220847393880 Magnitude (Debye) : 3.77231 C -0.274061 0.043096 1.834969 H 0.556932 0.659489 1.856566 H 0.118789 -0.971687 1.952063 H -0.823535 0.266203 2.810878 C -1.146206 0.226293 0.603457 O -0.715370 0.728233 -0.445740 N -2.493280 0.087814 0.725640 H -2.918499 -0.664742 1.255391 C -3.472453 0.422105 -0.323145 H -3.956170 -0.474845 -0.731339 H -4.186641 1.099386 0.194167 H -3.021080 1.084022 -1.110354 NMA-30water-NPT-pos-1_01011 FINAL SINGLE POINT ENERGY -248.222275647212 Magnitude (Debye) : 3.80363 C -0.281186 0.043408 1.823762 H 0.558210 0.678042 1.858857 H 0.100353 -0.956734 1.956420 H -0.806717 0.259732 2.794791 C -1.151678 0.225655 0.600493 O -0.721396 0.723873 -0.450873 N -2.497937 0.091015 0.727446 H -2.930754 -0.644453 1.267675 C -3.471192 0.419809 -0.321135 H -3.943981 -0.461788 -0.744731 H -4.178985 1.103024 0.199529 H -3.026898 1.072925 -1.118186 NMA-30water-NPT-pos-1_01012 FINAL SINGLE POINT ENERGY -248.223890168213 Magnitude (Debye) : 3.84737 C -0.289507 0.043204 1.813570 H 0.568829 0.705048 1.855383 H 0.082685 -0.946629 1.957413 H -0.789963 0.252247 2.766784 C -1.157644 0.225798 0.597341 O -0.727162 0.719241 -0.455899 N -2.502560 0.093514 0.729108 H -2.939366 -0.621764 1.286851 C -3.469579 0.419096 -0.319118 H -3.932135 -0.448713 -0.757319 H -4.172350 1.100135 0.200974 H -3.034555 1.054136 -1.119185 NMA-30water-NPT-pos-1_01013 FINAL SINGLE POINT ENERGY -248.223930449678 Magnitude (Debye) : 3.89596 C -0.298076 0.043179 1.804091 H 0.580540 0.733110 1.845433 H 0.068128 -0.944800 1.954625 H -0.777757 0.245810 2.733670 C -1.164130 0.226725 0.593962 O -0.732669 0.714358 -0.460839 N -2.507044 0.095358 0.730599 H -2.944851 -0.597544 1.313363 C -3.467643 0.419971 -0.317016 H -3.922554 -0.438828 -0.769319 H -4.167953 1.091492 0.198714 H -3.042203 1.030459 -1.114895 NMA-30water-NPT-pos-1_01014 FINAL SINGLE POINT ENERGY -248.223252634355 Magnitude (Debye) : 3.94094 C -0.305926 0.043716 1.794799 H 0.586418 0.755621 1.828724 H 0.057971 -0.951947 1.947533 H -0.775119 0.242819 2.704546 C -1.171154 0.228404 0.590362 O -0.737908 0.709258 -0.465750 N -2.511295 0.096567 0.731928 H -2.947546 -0.571912 1.346944 C -3.465474 0.422118 -0.314689 H -3.916420 -0.434216 -0.780525 H -4.167599 1.078837 0.193709 H -3.047133 1.006093 -1.108665 NMA-30water-NPT-pos-1_01015 FINAL SINGLE POINT ENERGY -248.224308357756 Magnitude (Debye) : 3.97601 C -0.312314 0.044806 1.785206 H 0.582360 0.768203 1.805582 H 0.052072 -0.965555 1.935549 H -0.785816 0.245136 2.687319 C -1.178731 0.230767 0.586584 O -0.742862 0.703980 -0.470710 N -2.515249 0.097123 0.733157 H -2.947456 -0.544106 1.386379 C -3.463246 0.424959 -0.312006 H -3.913832 -0.435168 -0.790026 H -4.173261 1.064459 0.187337 H -3.046407 0.985697 -1.104737 NMA-30water-NPT-pos-1_01016 FINAL SINGLE POINT ENERGY -248.228070107159 Magnitude (Debye) : 3.99872 C -0.316946 0.046215 1.775249 H 0.567118 0.768979 1.776912 H 0.049179 -0.981028 1.918314 H -0.810003 0.252972 2.683941 C -1.186858 0.233732 0.582689 O -0.747519 0.698572 -0.475808 N -2.518901 0.096984 0.734402 H -2.944369 -0.512762 1.429605 C -3.461184 0.427858 -0.308946 H -3.913910 -0.440309 -0.796386 H -4.186388 1.050507 0.180864 H -3.037979 0.972831 -1.106332 NMA-30water-NPT-pos-1_01017 FINAL SINGLE POINT ENERGY -248.232486432988 Magnitude (Debye) : 4.01074 C -0.320077 0.047650 1.765367 H 0.542191 0.758606 1.744054 H 0.047606 -0.993536 1.895955 H -0.843575 0.264650 2.689226 C -1.195508 0.237217 0.578734 O -0.751876 0.693076 -0.481115 N -2.522285 0.096123 0.735804 H -2.938119 -0.476465 1.474144 C -3.459499 0.430364 -0.305674 H -3.915216 -0.447375 -0.798162 H -4.207093 1.038282 0.174866 H -3.021836 0.968520 -1.113575 NMA-30water-NPT-pos-1_01018 FINAL SINGLE POINT ENERGY -248.234787511672 Magnitude (Debye) : 4.01735 C -0.322406 0.048792 1.756181 H 0.511945 0.740426 1.708537 H 0.045827 -0.999499 1.869143 H -0.880171 0.277561 2.694830 C -1.204604 0.241146 0.574755 O -0.755948 0.687524 -0.486676 N -2.525452 0.094553 0.737489 H -2.928834 -0.434245 1.517653 C -3.458348 0.432332 -0.302517 H -3.916222 -0.454094 -0.794425 H -4.233683 1.027899 0.169000 H -3.000210 0.971145 -1.123123 NMA-30water-NPT-pos-1_01019 FINAL SINGLE POINT ENERGY -248.234299159707 Magnitude (Debye) : 4.02498 C -0.324894 0.049269 1.748162 H 0.483505 0.720383 1.671742 H 0.042835 -0.997390 1.838987 H -0.913636 0.289276 2.693640 C -1.214018 0.245456 0.570753 O -0.759764 0.681936 -0.492499 N -2.528456 0.092343 0.739542 H -2.917063 -0.385857 1.558393 C -3.457854 0.433854 -0.299813 H -3.915700 -0.458852 -0.785063 H -4.262968 1.018553 0.162290 H -2.976643 0.977702 -1.129936 NMA-30water-NPT-pos-1_01020 FINAL SINGLE POINT ENERGY -248.232971486507 Magnitude (Debye) : 4.03807 C -0.328536 0.048742 1.741532 H 0.465172 0.705653 1.634603 H 0.038303 -0.988010 1.806875 H -0.939327 0.298081 2.681622 C -1.223580 0.250098 0.566708 O -0.763366 0.676319 -0.498570 N -2.531354 0.089606 0.741991 H -2.903769 -0.331777 1.595484 C -3.458128 0.435129 -0.297775 H -3.912961 -0.461062 -0.770862 H -4.291172 1.009174 0.153717 H -2.954720 0.985221 -1.129507 NMA-30water-NPT-pos-1_01021 FINAL SINGLE POINT ENERGY -248.233162956890 Magnitude (Debye) : 4.05778 C -0.333997 0.047168 1.736258 H 0.462393 0.701175 1.597797 H 0.032630 -0.974341 1.774277 H -0.954515 0.303098 2.658017 C -1.233094 0.255031 0.562587 O -0.766802 0.670678 -0.504863 N -2.534205 0.086485 0.744812 H -2.890204 -0.272998 1.628879 C -3.459253 0.436357 -0.296436 H -3.907940 -0.461265 -0.753426 H -4.314934 0.999021 0.142719 H -2.937193 0.991592 -1.119198 NMA-30water-NPT-pos-1_01022 FINAL SINGLE POINT ENERGY -248.234235013079 Magnitude (Debye) : 4.08253 C -0.341268 0.045011 1.732007 H 0.473906 0.706336 1.562550 H 0.026841 -0.960900 1.742521 H -0.958560 0.304329 2.625184 C -1.242346 0.260216 0.558364 O -0.770119 0.665017 -0.511357 N -2.537066 0.083122 0.747952 H -2.877653 -0.210708 1.659031 C -3.461256 0.437676 -0.295652 H -3.901127 -0.460977 -0.734960 H -4.332020 0.987985 0.129436 H -2.925561 0.995863 -1.098685 NMA-30water-NPT-pos-1_01023 FINAL SINGLE POINT ENERGY -248.233592051210 Magnitude (Debye) : 4.10768 C -0.349689 0.043049 1.728128 H 0.492765 0.715837 1.531030 H 0.022178 -0.952348 1.712596 H -0.953167 0.302730 2.588591 C -1.251120 0.265609 0.554025 O -0.773351 0.659342 -0.518041 N -2.540002 0.079646 0.751371 H -2.867144 -0.145997 1.686339 C -3.464100 0.439111 -0.295146 H -3.893337 -0.462240 -0.717923 H -4.341709 0.976651 0.114750 H -2.919885 0.998317 -1.069953 NMA-30water-NPT-pos-1_01024 FINAL SINGLE POINT ENERGY -248.230329927085 Magnitude (Debye) : 4.12476 C -0.358262 0.041906 1.723719 H 0.510848 0.723448 1.505704 H 0.019396 -0.951584 1.685115 H -0.942501 0.300233 2.556623 C -1.259214 0.271162 0.549572 O -0.776532 0.653657 -0.524909 N -2.543098 0.076156 0.755080 H -2.859242 -0.079746 1.710611 C -3.467719 0.440529 -0.294552 H -3.885368 -0.466873 -0.704566 H -4.344920 0.966190 0.100188 H -2.918773 1.000447 -1.037020 NMA-30water-NPT-pos-1_01025 FINAL SINGLE POINT ENERGY -248.226548483382 Magnitude (Debye) : 4.12385 C -0.365944 0.041763 1.717819 H 0.522058 0.724624 1.488500 H 0.018162 -0.958417 1.660486 H -0.932175 0.299307 2.538960 C -1.266458 0.276816 0.545026 O -0.779696 0.647970 -0.531960 N -2.546470 0.072741 0.759151 H -2.854037 -0.012680 1.730893 C -3.472058 0.441605 -0.293506 H -3.877656 -0.475621 -0.696490 H -4.344067 0.958143 0.087727 H -2.919681 1.004661 -1.005221 NMA-30water-NPT-pos-1_01026 FINAL SINGLE POINT ENERGY -248.225509605304 Magnitude (Debye) : 4.09718 C -0.371975 0.042447 1.709790 H 0.523241 0.717211 1.480391 H 0.017062 -0.969898 1.639126 H -0.926191 0.301580 2.542204 C -1.272726 0.282513 0.540421 O -0.782885 0.642289 -0.539184 N -2.550248 0.069485 0.763691 H -2.851246 0.054447 1.745754 C -3.477062 0.441895 -0.291740 H -3.870100 -0.487661 -0.694398 H -4.342457 0.954060 0.079431 H -2.919813 1.013428 -0.979732 NMA-30water-NPT-pos-1_01027 FINAL SINGLE POINT ENERGY -248.227461346869 Magnitude (Debye) : 4.04171 C -0.376192 0.043695 1.699701 H 0.514195 0.701407 1.481302 H 0.014199 -0.981942 1.621478 H -0.923811 0.306329 2.565137 C -1.277943 0.288194 0.535799 O -0.786143 0.636617 -0.546554 N -2.554540 0.066485 0.768784 H -2.850406 0.120743 1.753866 C -3.482612 0.441003 -0.289187 H -3.862195 -0.500783 -0.698146 H -4.343175 0.954945 0.076935 H -2.917591 1.027884 -0.963624 NMA-30water-NPT-pos-1_01028 FINAL SINGLE POINT ENERGY -248.229509268468 Magnitude (Debye) : 3.96064 C -0.379007 0.045272 1.688299 H 0.497680 0.679666 1.490120 H 0.007868 -0.990972 1.607866 H -0.920417 0.310784 2.599293 C -1.282085 0.293805 0.531203 O -0.789516 0.630950 -0.554021 N -2.559406 0.063840 0.774443 H -2.851069 0.185215 1.754590 C -3.488508 0.438786 -0.286007 H -3.853383 -0.512149 -0.707002 H -4.347808 0.960681 0.080908 H -2.913736 1.046812 -0.956686 NMA-30water-NPT-pos-1_01029 FINAL SINGLE POINT ENERGY -248.229458452241 Magnitude (Debye) : 3.86332 C -0.381149 0.046903 1.676604 H 0.479448 0.656574 1.504802 H -0.003012 -0.994860 1.598340 H -0.911192 0.311891 2.634109 C -1.285192 0.299299 0.526669 O -0.793049 0.625281 -0.561524 N -2.564854 0.061651 0.780582 H -2.852952 0.246934 1.748344 C -3.494546 0.435418 -0.282484 H -3.843392 -0.519173 -0.719952 H -4.355786 0.969747 0.090805 H -2.910906 1.067019 -0.956062 NMA-30water-NPT-pos-1_01030 FINAL SINGLE POINT ENERGY -248.227935968075 Magnitude (Debye) : 3.76256 C -0.383422 0.048259 1.665550 H 0.467446 0.638090 1.522760 H -0.018717 -0.993261 1.592601 H -0.893436 0.307538 2.660978 C -1.287364 0.304634 0.522232 O -0.796779 0.619606 -0.569001 N -2.570832 0.059997 0.787024 H -2.855972 0.305231 1.736664 C -3.500589 0.431298 -0.278885 H -3.832408 -0.520193 -0.735955 H -4.364839 0.979534 0.105103 H -2.912260 1.084744 -0.957975 NMA-30water-NPT-pos-1_01031 FINAL SINGLE POINT ENERGY -248.227338485205 Magnitude (Debye) : 3.67090 C -0.386439 0.049108 1.655816 H 0.468848 0.629293 1.541634 H -0.038685 -0.987564 1.590010 H -0.866875 0.296853 2.674606 C -1.288750 0.309773 0.517932 O -0.800734 0.613919 -0.576395 N -2.577233 0.058935 0.793527 H -2.860175 0.359805 1.721899 C -3.506576 0.426905 -0.275379 H -3.821075 -0.514809 -0.754127 H -4.372197 0.987080 0.121851 H -2.920164 1.096968 -0.959166 NMA-30water-NPT-pos-1_01032 FINAL SINGLE POINT ENERGY -248.228566123948 Magnitude (Debye) : 3.59775 C -0.390286 0.049556 1.647747 H 0.485571 0.631284 1.559946 H -0.061583 -0.980564 1.589618 H -0.833229 0.280114 2.673159 C -1.289522 0.314686 0.513819 O -0.804921 0.608219 -0.583667 N -2.583910 0.058496 0.799836 H -2.865611 0.410643 1.706562 C -3.512477 0.422677 -0.272019 H -3.810384 -0.503925 -0.773847 H -4.375729 0.989808 0.139224 H -2.935570 1.102086 -0.957579 NMA-30water-NPT-pos-1_01033 FINAL SINGLE POINT ENERGY -248.229625015337 Magnitude (Debye) : 3.54560 C -0.394406 0.050068 1.641358 H 0.512752 0.640359 1.576896 H -0.085553 -0.975749 1.590232 H -0.795804 0.258646 2.658360 C -1.289866 0.319346 0.509956 O -0.809341 0.602505 -0.590794 N -2.590699 0.058698 0.805745 H -2.872136 0.457796 1.692569 C -3.518276 0.418927 -0.268763 H -3.801516 -0.489497 -0.794750 H -4.374624 0.986031 0.155894 H -2.957886 1.100156 -0.952571 NMA-30water-NPT-pos-1_01034 FINAL SINGLE POINT ENERGY -248.228258678410 Magnitude (Debye) : 3.50884 C -0.397880 0.051179 1.636357 H 0.542187 0.650561 1.591700 H -0.108668 -0.976157 1.590513 H -0.759180 0.234711 2.635771 C -1.289966 0.323729 0.506422 O -0.813989 0.596784 -0.597770 N -2.597453 0.059566 0.811141 H -2.879281 0.501091 1.680700 C -3.523977 0.415779 -0.265504 H -3.795633 -0.474037 -0.816578 H -4.369647 0.975203 0.171220 H -2.985091 1.092923 -0.944921 NMA-30water-NPT-pos-1_01035 FINAL SINGLE POINT ENERGY -248.224484121010 Magnitude (Debye) : 3.47737 C -0.399768 0.053180 1.632160 H 0.566481 0.656581 1.603369 H -0.129465 -0.983039 1.589111 H -0.728685 0.211199 2.614552 C -1.289987 0.327809 0.503297 O -0.818866 0.591065 -0.604587 N -2.604048 0.061141 0.816005 H -2.886275 0.539985 1.670632 C -3.529603 0.413137 -0.262112 H -3.793627 -0.459918 -0.838889 H -4.363062 0.957966 0.185289 H -3.014046 1.083650 -0.936665 NMA-30water-NPT-pos-1_01036 FINAL SINGLE POINT ENERGY -248.220881017923 Magnitude (Debye) : 3.44251 C -0.399346 0.056017 1.628056 H 0.580929 0.655048 1.610897 H -0.147244 -0.995140 1.584847 H -0.709180 0.190854 2.604938 C -1.290071 0.331558 0.500647 O -0.823980 0.585354 -0.611230 N -2.610364 0.063465 0.820363 H -2.892233 0.573707 1.661464 C -3.535176 0.410689 -0.258492 H -3.795897 -0.448756 -0.860755 H -4.358252 0.935970 0.198823 H -3.041128 1.076510 -0.930560 NMA-30water-NPT-pos-1_01037 FINAL SINGLE POINT ENERGY -248.220228836406 Magnitude (Debye) : 3.40032 C -0.396279 0.059406 1.623645 H 0.583776 0.644729 1.613514 H -0.161977 -1.009166 1.576916 H -0.703204 0.175214 2.612593 C -1.290326 0.334950 0.498507 O -0.829345 0.579650 -0.617659 N -2.616279 0.066569 0.824243 H -2.896415 0.601572 1.652405 C -3.540693 0.408039 -0.254655 H -3.802249 -0.441118 -0.880667 H -4.358932 0.911387 0.212839 H -3.063310 1.075320 -0.928942 NMA-30water-NPT-pos-1_01038 FINAL SINGLE POINT ENERGY -248.221944413820 Magnitude (Debye) : 3.35178 C -0.390740 0.062972 1.619180 H 0.576160 0.626458 1.610856 H -0.173999 -1.021086 1.565031 H -0.709857 0.164275 2.634249 C -1.290834 0.337966 0.496879 O -0.834984 0.573951 -0.623810 N -2.621659 0.070448 0.827630 H -2.898430 0.623308 1.643282 C -3.546122 0.404902 -0.250763 H -3.811948 -0.436686 -0.896763 H -4.367931 0.886151 0.228041 H -3.079326 1.081964 -0.932289 NMA-30water-NPT-pos-1_01039 FINAL SINGLE POINT ENERGY -248.223262628906 Magnitude (Debye) : 3.30265 C -0.383377 0.066293 1.615366 H 0.562246 0.603115 1.603017 H -0.183699 -1.027498 1.549422 H -0.725690 0.157225 2.660204 C -1.291652 0.340598 0.495734 O -0.840918 0.568250 -0.629599 N -2.626369 0.075058 0.830458 H -2.898325 0.639233 1.634745 C -3.551454 0.401264 -0.247095 H -3.823887 -0.434696 -0.907267 H -4.385966 0.861237 0.244154 H -3.090073 1.095592 -0.938585 NMA-30water-NPT-pos-1_01040 FINAL SINGLE POINT ENERGY -248.222735531636 Magnitude (Debye) : 3.26252 C -0.375184 0.068917 1.612880 H 0.549210 0.579446 1.590484 H -0.191345 -1.026546 1.530720 H -0.746435 0.153260 2.680235 C -1.292802 0.342847 0.495020 O -0.847168 0.562542 -0.634933 N -2.630279 0.080324 0.832620 H -2.896522 0.650218 1.628146 C -3.556760 0.397371 -0.243916 H -3.836791 -0.434411 -0.910932 H -4.411224 0.836489 0.259725 H -3.097917 1.113259 -0.944149 NMA-30water-NPT-pos-1_01041 FINAL SINGLE POINT ENERGY -248.221711997515 Magnitude (Debye) : 3.24127 C -0.367297 0.070453 1.612114 H 0.545786 0.561052 1.573948 H -0.197001 -1.018341 1.509786 H -0.768147 0.151853 2.687128 C -1.294270 0.344722 0.494677 O -0.853741 0.556817 -0.639720 N -2.633272 0.086149 0.834000 H -2.893662 0.657420 1.625108 C -3.562202 0.393594 -0.241373 H -3.849414 -0.435462 -0.907343 H -4.440111 0.811109 0.272618 H -3.105546 1.131357 -0.945204 NMA-30water-NPT-pos-1_01042 FINAL SINGLE POINT ENERGY -248.222617509712 Magnitude (Debye) : 3.24474 C -0.360609 0.070768 1.613137 H 0.558103 0.551986 1.554172 H -0.200491 -1.004982 1.487531 H -0.787688 0.152729 2.677501 C -1.296009 0.346240 0.494646 O -0.860643 0.551071 -0.643883 N -2.635270 0.092449 0.834528 H -2.890363 0.661843 1.626892 C -3.567980 0.390285 -0.239455 H -3.860678 -0.438030 -0.897021 H -4.468602 0.784365 0.280823 H -3.115152 1.146809 -0.939091 NMA-30water-NPT-pos-1_01043 FINAL SINGLE POINT ENERGY -248.225401973493 Magnitude (Debye) : 3.27266 C -0.355355 0.070160 1.615713 H 0.585112 0.552355 1.532174 H -0.201406 -0.990119 1.464761 H -0.802986 0.155797 2.651742 C -1.297947 0.347431 0.494872 O -0.867872 0.545300 -0.647374 N -2.636252 0.099178 0.834225 H -2.887028 0.663907 1.633801 C -3.574276 0.387693 -0.238015 H -3.869751 -0.442829 -0.881339 H -4.493386 0.756071 0.283093 H -3.128087 1.157733 -0.924796 NMA-30water-NPT-pos-1_01044 FINAL SINGLE POINT ENERGY -248.227481435607 Magnitude (Debye) : 3.31938 C -0.351101 0.069247 1.619285 H 0.618981 0.558695 1.509514 H -0.199222 -0.977925 1.442111 H -0.813388 0.161132 2.614004 C -1.299994 0.348328 0.495302 O -0.875429 0.539506 -0.650174 N -2.636255 0.106330 0.833219 H -2.883754 0.663301 1.644951 C -3.581213 0.385916 -0.236812 H -3.876011 -0.450900 -0.862252 H -4.512523 0.726730 0.279231 H -3.144777 1.163730 -0.903051 NMA-30water-NPT-pos-1_01045 FINAL SINGLE POINT ENERGY -248.226982124422 Magnitude (Debye) : 3.37616 C -0.347087 0.068629 1.622963 H 0.650003 0.566572 1.488143 H -0.193549 -0.971564 1.420160 H -0.820085 0.169008 2.572238 C -1.302055 0.348966 0.495887 O -0.883310 0.533692 -0.652298 N -2.635359 0.113928 0.831721 H -2.880415 0.659210 1.658572 C -3.588835 0.384864 -0.235556 H -3.878928 -0.463199 -0.841871 H -4.525716 0.697448 0.270143 H -3.164721 1.166000 -0.876231 NMA-30water-NPT-pos-1_01046 FINAL SINGLE POINT ENERGY -248.224563637530 Magnitude (Debye) : 3.43461 C -0.342533 0.068621 1.625624 H 0.670579 0.572575 1.469925 H -0.184404 -0.971826 1.399717 H -0.826128 0.179912 2.537230 C -1.304037 0.349375 0.496577 O -0.891509 0.527862 -0.653792 N -2.633671 0.121995 0.829974 H -2.876843 0.650773 1.672668 C -3.597112 0.384241 -0.233959 H -3.877931 -0.480071 -0.822008 H -4.534355 0.669728 0.257734 H -3.186587 1.167233 -0.848060 NMA-30water-NPT-pos-1_01047 FINAL SINGLE POINT ENERGY -248.223059366954 Magnitude (Debye) : 3.48867 C -0.336855 0.069202 1.626230 H 0.676554 0.574943 1.456263 H -0.172341 -0.976922 1.382023 H -0.834957 0.194283 2.518964 C -1.305867 0.349575 0.497338 O -0.900008 0.522022 -0.654731 N -2.631316 0.130529 0.828199 H -2.873011 0.637490 1.685680 C -3.605944 0.383579 -0.231793 H -3.872364 -0.500838 -0.803868 H -4.541282 0.645175 0.244641 H -3.208562 1.170992 -0.822899 NMA-30water-NPT-pos-1_01048 FINAL SINGLE POINT ENERGY -248.224255464857 Magnitude (Debye) : 3.53509 C -0.329938 0.070164 1.624323 H 0.667283 0.573593 1.447899 H -0.158343 -0.983569 1.368652 H -0.847302 0.211807 2.520884 C -1.307497 0.349579 0.498152 O -0.908775 0.516183 -0.655216 N -2.628429 0.139496 0.826555 H -2.869123 0.619417 1.696945 C -3.615144 0.382375 -0.228950 H -3.861602 -0.523756 -0.788004 H -4.550035 0.625130 0.233714 H -3.229067 1.180297 -0.804486 NMA-30water-NPT-pos-1_01049 FINAL SINGLE POINT ENERGY -248.226521196477 Magnitude (Debye) : 3.57321 C -0.322283 0.071270 1.620235 H 0.645605 0.570118 1.444788 H -0.143553 -0.988463 1.361136 H -0.859622 0.230915 2.537824 C -1.308899 0.349394 0.499031 O -0.917759 0.510353 -0.655368 N -2.625146 0.148837 0.825118 H -2.865605 0.597152 1.706830 C -3.624446 0.380294 -0.225466 H -3.845282 -0.546375 -0.774510 H -4.563504 0.610286 0.227246 H -3.247580 1.195838 -0.794547 NMA-30water-NPT-pos-1_01050 FINAL SINGLE POINT ENERGY -248.227404041053 Magnitude (Debye) : 3.60612 C -0.314845 0.072287 1.614757 H 0.617871 0.567850 1.445996 H -0.128984 -0.989339 1.360587 H -0.866314 0.249253 2.560301 C -1.310068 0.349015 0.500012 O -0.926886 0.504544 -0.655316 N -2.621604 0.158482 0.823894 H -2.863006 0.571619 1.716528 C -3.633578 0.377306 -0.221487 H -3.823539 -0.566131 -0.763282 H -4.582498 0.600424 0.226237 H -3.264908 1.215199 -0.792287 NMA-30water-NPT-pos-1_01051 FINAL SINGLE POINT ENERGY -248.226822754188 Magnitude (Debye) : 3.64060 C -0.308739 0.072977 1.608730 H 0.593215 0.571578 1.449801 H -0.115308 -0.985459 1.367464 H -0.862769 0.264587 2.579653 C -1.311013 0.348437 0.501150 O -0.936071 0.498770 -0.655203 N -2.617950 0.168369 0.822861 H -2.861833 0.543755 1.727505 C -3.642360 0.373649 -0.217161 H -3.797115 -0.580938 -0.754232 H -4.605200 0.594444 0.230184 H -3.282610 1.233872 -0.795142 NMA-30water-NPT-pos-1_01052 FINAL SINGLE POINT ENERGY -248.227119719890 Magnitude (Debye) : 3.68474 C -0.304884 0.073178 1.602833 H 0.580492 0.586006 1.454270 H -0.102702 -0.977676 1.381501 H -0.846697 0.275343 2.590259 C -1.311756 0.347650 0.502506 O -0.945230 0.493048 -0.655178 N -2.614357 0.178464 0.822031 H -2.862358 0.514179 1.740741 C -3.650738 0.369691 -0.212573 H -3.767328 -0.589592 -0.747421 H -4.627979 0.590694 0.237526 H -3.302143 1.247151 -0.800067 NMA-30water-NPT-pos-1_01053 FINAL SINGLE POINT ENERGY -248.229776928945 Magnitude (Debye) : 3.74480 C -0.303569 0.073021 1.597468 H 0.583064 0.612751 1.458189 H -0.090785 -0.968180 1.401756 H -0.818184 0.280803 2.589846 C -1.312331 0.346644 0.504131 O -0.954290 0.487393 -0.655388 N -2.611017 0.188769 0.821493 H -2.864459 0.483031 1.756086 C -3.658724 0.365794 -0.207721 H -3.735882 -0.591965 -0.743100 H -4.646893 0.587386 0.246395 H -3.324291 1.251609 -0.804486 NMA-30water-NPT-pos-1_01054 FINAL SINGLE POINT ENERGY -248.233022456360 Magnitude (Debye) : 3.82180 C -0.304275 0.073029 1.592725 H 0.596466 0.648537 1.461366 H -0.078691 -0.959844 1.426763 H -0.779428 0.281175 2.579428 C -1.312768 0.345411 0.506044 O -0.963186 0.481817 -0.655961 N -2.608122 0.199306 0.821418 H -2.867624 0.450105 1.772183 C -3.666316 0.362225 -0.202535 H -3.704625 -0.588955 -0.741671 H -4.658943 0.582937 0.255240 H -3.348986 1.245817 -0.806774 NMA-30water-NPT-pos-1_01055 FINAL SINGLE POINT ENERGY -248.234443549403 Magnitude (Debye) : 3.90917 C -0.305987 0.073874 1.588410 H 0.612093 0.686959 1.463958 H -0.065357 -0.955138 1.454804 H -0.734481 0.277634 2.563378 C -1.313105 0.343941 0.508224 O -0.971872 0.476326 -0.656997 N -2.605847 0.210097 0.822021 H -2.871119 0.415161 1.786991 C -3.673463 0.359096 -0.196898 H -3.675329 -0.582209 -0.743549 H -4.662801 0.576165 0.263182 H -3.375372 1.230580 -0.806489 NMA-30water-NPT-pos-1_01056 FINAL SINGLE POINT ENERGY -248.233549662332 Magnitude (Debye) : 3.99445 C -0.307619 0.076031 1.584096 H 0.622158 0.721606 1.465816 H -0.049979 -0.954914 1.484173 H -0.688737 0.272242 2.549190 C -1.313399 0.342224 0.510615 O -0.980318 0.470926 -0.658555 N -2.604332 0.221150 0.823495 H -2.874243 0.378192 1.798619 C -3.680062 0.356330 -0.190679 H -3.649539 -0.573671 -0.748945 H -4.659099 0.566378 0.270177 H -3.401970 1.208911 -0.804487 NMA-30water-NPT-pos-1_01057 FINAL SINGLE POINT ENERGY -248.231936730295 Magnitude (Debye) : 4.06453 C -0.308277 0.079612 1.579278 H 0.621915 0.747861 1.466359 H -0.032387 -0.957793 1.513305 H -0.647671 0.267430 2.545532 C -1.313730 0.340247 0.513123 O -0.988505 0.465621 -0.660651 N -2.603671 0.232448 0.825959 H -2.876550 0.339491 1.806025 C -3.685939 0.353655 -0.183763 H -3.628479 -0.565073 -0.757619 H -4.650389 0.553378 0.277038 H -3.426944 1.185606 -0.802793 NMA-30water-NPT-pos-1_01058 FINAL SINGLE POINT ENERGY -248.231592319772 Magnitude (Debye) : 4.11038 C -0.307419 0.084448 1.573738 H 0.609831 0.763411 1.464738 H -0.013122 -0.960692 1.540766 H -0.614921 0.264941 2.557721 C -1.314197 0.338001 0.515626 O -0.996419 0.460415 -0.663256 N -2.603894 0.243956 0.829425 H -2.877947 0.299554 1.809348 C -3.690844 0.350671 -0.176106 H -3.613032 -0.557564 -0.768738 H -4.640688 0.537389 0.285274 H -3.448522 1.166077 -0.803939 NMA-30water-NPT-pos-1_01059 FINAL SINGLE POINT ENERGY -248.232648554820 Magnitude (Debye) : 4.12977 C -0.304941 0.090253 1.567851 H 0.587278 0.768313 1.460010 H 0.006819 -0.960128 1.565244 H -0.591246 0.265050 2.583677 C -1.314918 0.335477 0.517980 O -1.004049 0.455313 -0.666294 N -2.604962 0.255629 0.833801 H -2.878672 0.258911 1.809832 C -3.694467 0.347029 -0.167799 H -3.603724 -0.551621 -0.780924 H -4.634416 0.518886 0.296591 H -3.465591 1.154400 -0.809598 NMA-30water-NPT-pos-1_01060 FINAL SINGLE POINT ENERGY -248.233441185035 Magnitude (Debye) : 4.12786 C -0.301128 0.096680 1.562473 H 0.558429 0.765113 1.451247 H 0.026364 -0.953486 1.585592 H -0.575455 0.266953 2.615202 C -1.316010 0.332670 0.520027 O -1.011387 0.450323 -0.669653 N -2.606794 0.267424 0.838927 H -2.879149 0.217983 1.809340 C -3.696543 0.342604 -0.159097 H -3.600716 -0.547210 -0.792492 H -4.634713 0.498336 0.312071 H -3.478144 1.151532 -0.819184 NMA-30water-NPT-pos-1_01061 FINAL SINGLE POINT ENERGY -248.232735810097 Magnitude (Debye) : 4.11478 C -0.296555 0.103315 1.558522 H 0.530137 0.758875 1.437556 H 0.044714 -0.939827 1.600910 H -0.565910 0.269738 2.642860 C -1.317577 0.329572 0.521614 O -1.018436 0.445453 -0.673197 N -2.609288 0.279301 0.844643 H -2.879752 0.177021 1.809559 C -3.697002 0.337553 -0.150343 H -3.603793 -0.544082 -0.801772 H -4.641944 0.476026 0.331402 H -3.487167 1.155212 -0.829660 NMA-30water-NPT-pos-1_01062 FINAL SINGLE POINT ENERGY -248.231325668820 Magnitude (Debye) : 4.10020 C -0.291974 0.109725 1.556679 H 0.510779 0.756353 1.418098 H 0.061588 -0.920180 1.610627 H -0.561235 0.272940 2.659464 C -1.319688 0.326178 0.522601 O -1.025211 0.440714 -0.676773 N -2.612350 0.291213 0.850858 H -2.880573 0.136220 1.811194 C -3.696035 0.332196 -0.141829 H -3.612351 -0.542048 -0.807397 H -4.653514 0.452105 0.352775 H -3.494070 1.161527 -0.836805 NMA-30water-NPT-pos-1_01063 FINAL SINGLE POINT ENERGY -248.231399521996 Magnitude (Debye) : 4.08850 C -0.288036 0.115675 1.557266 H 0.506807 0.763192 1.392382 H 0.077353 -0.897384 1.614541 H -0.560413 0.276627 2.661137 C -1.322362 0.322491 0.522872 O -1.031735 0.436112 -0.680222 N -2.615890 0.303095 0.857575 H -2.881315 0.095934 1.813606 C -3.694016 0.326858 -0.133714 H -3.625415 -0.541154 -0.808496 H -4.665181 0.426820 0.373588 H -3.500142 1.166762 -0.836852 NMA-30water-NPT-pos-1_01064 FINAL SINGLE POINT ENERGY -248.233527466114 Magnitude (Debye) : 4.07773 C -0.284941 0.121382 1.560183 H 0.518462 0.780266 1.361035 H 0.092984 -0.875424 1.612783 H -0.562774 0.281331 2.647389 C -1.325562 0.318521 0.522349 O -1.038040 0.431651 -0.683392 N -2.619815 0.314846 0.864873 H -2.881410 0.056797 1.815195 C -3.691387 0.321772 -0.126011 H -3.641697 -0.541743 -0.804775 H -4.672834 0.400700 0.391390 H -3.506329 1.168534 -0.827577 NMA-30water-NPT-pos-1_01065 FINAL SINGLE POINT ENERGY -248.235693045455 Magnitude (Debye) : 4.06176 C -0.282367 0.127450 1.564880 H 0.539471 0.803177 1.326349 H 0.109680 -0.858158 1.605726 H -0.568097 0.287969 2.621167 C -1.329211 0.314299 0.521008 O -1.044156 0.427332 -0.686156 N -2.624027 0.326346 0.872853 H -2.880259 0.019640 1.814231 C -3.688558 0.317040 -0.118629 H -3.659695 -0.544396 -0.796482 H -4.673742 0.374568 0.404572 H -3.513245 1.166240 -0.808720 NMA-30water-NPT-pos-1_01066 FINAL SINGLE POINT ENERGY -248.236183520840 Magnitude (Debye) : 4.03327 C -0.279740 0.134465 1.570402 H 0.561229 0.825577 1.291734 H 0.128166 -0.847686 1.593911 H -0.576804 0.297784 2.588940 C -1.333209 0.309865 0.518885 O -1.050115 0.423156 -0.688420 N -2.628403 0.337467 0.881578 H -2.877462 -0.014749 1.809661 C -3.685859 0.312625 -0.111410 H -3.677787 -0.549763 -0.784269 H -4.667124 0.349435 0.412675 H -3.521222 1.161089 -0.781982 NMA-30water-NPT-pos-1_01067 FINAL SINGLE POINT ENERGY -248.234937686198 Magnitude (Debye) : 3.98711 C -0.276476 0.142647 1.575539 H 0.576611 0.842316 1.260653 H 0.148046 -0.843274 1.578110 H -0.590034 0.312199 2.559980 C -1.337449 0.305271 0.516081 O -1.055937 0.419124 -0.690139 N -2.632789 0.348096 0.891035 H -2.872940 -0.045906 1.801577 C -3.683496 0.308358 -0.104170 H -3.694312 -0.558310 -0.768999 H -4.654272 0.326341 0.416479 H -3.530325 1.155856 -0.750731 NMA-30water-NPT-pos-1_01068 FINAL SINGLE POINT ENERGY -248.233610717605 Magnitude (Debye) : 3.92280 C -0.272119 0.151836 1.579126 H 0.581332 0.850612 1.235867 H 0.167760 -0.841759 1.559491 H -0.609044 0.332368 2.543322 C -1.341827 0.300577 0.512755 O -1.061634 0.415236 -0.691312 N -2.637003 0.358152 0.901124 H -2.866932 -0.073883 1.791271 C -3.681529 0.303970 -0.096742 H -3.707644 -0.570069 -0.751566 H -4.638375 0.306199 0.417891 H -3.540412 1.154182 -0.719287 NMA-30water-NPT-pos-1_01069 FINAL SINGLE POINT ENERGY -248.233679543203 Magnitude (Debye) : 3.84426 C -0.266517 0.161681 1.580501 H 0.574004 0.850104 1.219075 H 0.185165 -0.839138 1.539681 H -0.633655 0.358312 2.542618 C -1.346246 0.295853 0.509112 O -1.067203 0.411490 -0.691977 N -2.640854 0.367590 0.911673 H -2.859884 -0.099246 1.780870 C -3.679876 0.299202 -0.089052 H -3.716292 -0.584499 -0.732766 H -4.623916 0.289661 0.419589 H -3.551306 1.159161 -0.691678 NMA-30water-NPT-pos-1_01070 FINAL SINGLE POINT ENERGY -248.234224099418 Magnitude (Debye) : 3.75786 C -0.259965 0.171844 1.579753 H 0.556056 0.842768 1.210673 H 0.198318 -0.832226 1.520592 H -0.661047 0.388343 2.553634 C -1.350620 0.291179 0.505395 O -1.072644 0.407880 -0.692205 N -2.644175 0.376388 0.922488 H -2.852273 -0.122797 1.772612 C -3.678391 0.293949 -0.081156 H -3.719032 -0.600529 -0.713258 H -4.615406 0.277059 0.424267 H -3.563020 1.171561 -0.670219 NMA-30water-NPT-pos-1_01071 FINAL SINGLE POINT ENERGY -248.233313230069 Magnitude (Debye) : 3.67088 C -0.253194 0.182031 1.577496 H 0.531819 0.832953 1.209495 H 0.206041 -0.819630 1.504108 H -0.686595 0.419593 2.567635 C -1.354870 0.286648 0.501860 O -1.077955 0.404401 -0.692087 N -2.646851 0.384524 0.933413 H -2.844408 -0.145110 1.768017 C -3.676991 0.288347 -0.073197 H -3.715051 -0.616774 -0.693564 H -4.615572 0.268422 0.433580 H -3.575795 1.188956 -0.654902 NMA-30water-NPT-pos-1_01072 FINAL SINGLE POINT ENERGY -248.230463771270 Magnitude (Debye) : 3.59020 C -0.247214 0.191934 1.574476 H 0.508355 0.827203 1.212697 H 0.208191 -0.802015 1.491793 H -0.705807 0.449107 2.576391 C -1.358912 0.282360 0.498755 O -1.083142 0.401039 -0.691719 N -2.648820 0.391949 0.944358 H -2.836317 -0.166092 1.767336 C -3.675761 0.282713 -0.065286 H -3.704043 -0.631818 -0.674093 H -4.624008 0.263534 0.447379 H -3.589881 1.206632 -0.644039 NMA-30water-NPT-pos-1_01073 FINAL SINGLE POINT ENERGY -248.227642431095 Magnitude (Debye) : 3.52102 C -0.243076 0.201270 1.571333 H 0.493807 0.832856 1.216443 H 0.205684 -0.781878 1.484716 H -0.715600 0.474586 2.574701 C -1.362665 0.278423 0.496300 O -1.088212 0.397778 -0.691198 N -2.650070 0.398577 0.955308 H -2.827810 -0.184904 1.769657 C -3.674965 0.277410 -0.057410 H -3.686253 -0.644487 -0.655175 H -4.637427 0.261937 0.463842 H -3.605307 1.219507 -0.635500 NMA-30water-NPT-pos-1_01074 FINAL SINGLE POINT ENERGY -248.227472408084 Magnitude (Debye) : 3.46737 C -0.241483 0.209986 1.568404 H 0.493286 0.854494 1.217916 H 0.200313 -0.762875 1.483393 H -0.714708 0.494691 2.560852 C -1.366058 0.274951 0.494673 O -1.093182 0.394599 -0.690611 N -2.650627 0.404313 0.966280 H -2.818669 -0.200295 1.773527 C -3.674942 0.272740 -0.049439 H -3.662438 -0.654023 -0.637105 H -4.651282 0.262911 0.480372 H -3.621792 1.223727 -0.627653 NMA-30water-NPT-pos-1_01075 FINAL SINGLE POINT ENERGY -248.229526873162 Magnitude (Debye) : 3.43260 C -0.242438 0.218447 1.565573 H 0.505143 0.890434 1.217228 H 0.194281 -0.748643 1.487831 H -0.703750 0.509191 2.536526 C -1.369035 0.272063 0.494006 O -1.098071 0.391485 -0.690037 N -2.650531 0.409085 0.977277 H -2.808825 -0.211131 1.777702 C -3.675977 0.268878 -0.041174 H -3.633753 -0.660143 -0.620155 H -4.661485 0.265477 0.494582 H -3.638791 1.217497 -0.619818 NMA-30water-NPT-pos-1_01076 FINAL SINGLE POINT ENERGY -248.231110390029 Magnitude (Debye) : 3.41771 C -0.245292 0.227241 1.562302 H 0.522344 0.933574 1.216759 H 0.189494 -0.741335 1.497663 H -0.685264 0.519086 2.506798 C -1.371559 0.269875 0.494370 O -1.102899 0.388416 -0.689540 N -2.649822 0.412875 0.988247 H -2.798450 -0.216851 1.781678 C -3.678212 0.265843 -0.032399 H -3.601612 -0.662979 -0.604551 H -4.665462 0.268473 0.504919 H -3.655584 1.201356 -0.612392 NMA-30water-NPT-pos-1_01077 FINAL SINGLE POINT ENERGY -248.230746935872 Magnitude (Debye) : 3.41997 C -0.249092 0.236750 1.557824 H 0.537101 0.975490 1.218938 H 0.186897 -0.740544 1.512284 H -0.663532 0.526622 2.479890 C -1.373612 0.268493 0.495779 O -1.107685 0.385373 -0.689163 N -2.648526 0.415733 0.999073 H -2.787949 -0.217682 1.785888 C -3.681605 0.263483 -0.022913 H -3.567566 -0.662939 -0.590416 H -4.662603 0.270659 0.510942 H -3.671371 1.178075 -0.606817 NMA-30water-NPT-pos-1_01078 FINAL SINGLE POINT ENERGY -248.229632435715 Magnitude (Debye) : 3.43360 C -0.252893 0.246968 1.551391 H 0.543848 1.009445 1.224971 H 0.186304 -0.743407 1.530871 H -0.643566 0.534719 2.465331 C -1.375193 0.268003 0.498184 O -1.112446 0.382338 -0.688921 N -2.646662 0.417779 1.009582 H -2.777882 -0.214581 1.791567 C -3.685916 0.261499 -0.012564 H -3.533228 -0.660563 -0.577714 H -4.654359 0.270839 0.513404 H -3.685380 1.152125 -0.605303 NMA-30water-NPT-pos-1_01079 FINAL SINGLE POINT ENERGY -248.229932785325 Magnitude (Debye) : 3.45297 C -0.256025 0.257656 1.542680 H 0.539907 1.031387 1.234730 H 0.186795 -0.745855 1.552363 H -0.628907 0.545433 2.469313 C -1.376321 0.268470 0.501479 O -1.117209 0.379294 -0.688802 N -2.644259 0.419170 1.019580 H -2.768838 -0.208874 1.800320 C -3.690732 0.259535 -0.001297 H -3.500213 -0.656419 -0.566237 H -4.644089 0.267978 0.514139 H -3.696968 1.128388 -0.610108 NMA-30water-NPT-pos-1_01080 FINAL SINGLE POINT ENERGY -248.231556853375 Magnitude (Debye) : 3.47414 C -0.258277 0.268580 1.532145 H 0.525320 1.040079 1.247014 H 0.187296 -0.744086 1.575466 H -0.619836 0.558439 2.490104 C -1.377037 0.269935 0.505499 O -1.122001 0.376227 -0.688764 N -2.641364 0.420068 1.028904 H -2.761284 -0.201686 1.813429 C -3.695512 0.257329 0.010778 H -3.470069 -0.651076 -0.555650 H -4.636382 0.261322 0.515672 H -3.705682 1.110259 -0.622311 NMA-30water-NPT-pos-1_01081 FINAL SINGLE POINT ENERGY -248.232343398914 Magnitude (Debye) : 3.49654 C -0.259846 0.279556 1.520903 H 0.502751 1.037175 1.259761 H 0.187005 -0.735585 1.598742 H -0.614188 0.571453 2.519085 C -1.377400 0.272411 0.510028 O -1.126850 0.373122 -0.688734 N -2.638043 0.420589 1.037464 H -2.755435 -0.193398 1.831193 C -3.699704 0.254831 0.023368 H -3.444192 -0.645133 -0.545577 H -4.635596 0.250466 0.520380 H -3.711294 1.098186 -0.640695 NMA-30water-NPT-pos-1_01082 FINAL SINGLE POINT ENERGY -248.230882853893 Magnitude (Debye) : 3.52301 C -0.261185 0.290326 1.510265 H 0.477552 1.027396 1.270206 H 0.185614 -0.719598 1.620746 H -0.609545 0.581999 2.546080 C -1.377489 0.275883 0.514809 O -1.131781 0.369972 -0.688621 N -2.634389 0.420789 1.045273 H -2.751217 -0.183471 1.852654 C -3.702930 0.252199 0.036092 H -3.423739 -0.639278 -0.535688 H -4.643849 0.235391 0.529399 H -3.713843 1.089914 -0.661723 NMA-30water-NPT-pos-1_01083 FINAL SINGLE POINT ENERGY -248.227777166600 Magnitude (Debye) : 3.55769 C -0.262892 0.300499 1.501380 H 0.457346 1.018143 1.275183 H 0.183397 -0.697245 1.640189 H -0.604441 0.588572 2.563247 C -1.377411 0.280302 0.519574 O -1.136821 0.366778 -0.688329 N -2.630525 0.420683 1.052427 H -2.748347 -0.170759 1.875920 C -3.705123 0.249667 0.048627 H -3.409562 -0.634323 -0.525757 H -4.659724 0.216473 0.541992 H -3.713663 1.082126 -0.680730 NMA-30water-NPT-pos-1_01084 FINAL SINGLE POINT ENERGY -248.225611165599 Magnitude (Debye) : 3.60245 C -0.265517 0.309704 1.495056 H 0.449746 1.017136 1.271912 H 0.181219 -0.671341 1.656071 H -0.598475 0.590892 2.566234 C -1.377284 0.285594 0.524065 O -1.141994 0.363548 -0.687777 N -2.626591 0.420275 1.059053 H -2.746451 -0.154093 1.898873 C -3.706495 0.247415 0.060800 H -3.402149 -0.631173 -0.515666 H -4.678863 0.194500 0.555970 H -3.711338 1.072096 -0.693409 NMA-30water-NPT-pos-1_01085 FINAL SINGLE POINT ENERGY -248.226250559619 Magnitude (Debye) : 3.65598 C -0.269232 0.317930 1.491654 H 0.457975 1.027898 1.259278 H 0.180448 -0.645867 1.667728 H -0.592084 0.589787 2.554138 C -1.377230 0.291664 0.528062 O -1.147315 0.360299 -0.686913 N -2.622724 0.419591 1.065257 H -2.745170 -0.132781 1.919893 C -3.707379 0.245488 0.072574 H -3.401596 -0.630710 -0.505360 H -4.695948 0.170613 0.568796 H -3.707610 1.058561 -0.696835 NMA-30water-NPT-pos-1_01086 FINAL SINGLE POINT ENERGY -248.228308707391 Magnitude (Debye) : 3.71389 C -0.273615 0.325665 1.491018 H 0.478318 1.047182 1.238571 H 0.182634 -0.624962 1.674734 H -0.586389 0.587054 2.529465 C -1.377349 0.298403 0.531394 O -1.152792 0.357055 -0.685719 N -2.619040 0.418693 1.071079 H -2.744229 -0.106870 1.938348 C -3.708072 0.243782 0.084004 H -3.407622 -0.633631 -0.494781 H -4.706552 0.146158 0.578554 H -3.703280 1.041954 -0.689959 NMA-30water-NPT-pos-1_01087 FINAL SINGLE POINT ENERGY -248.229299849787 Magnitude (Debye) : 3.76908 C -0.277831 0.333555 1.492532 H 0.502821 1.067761 1.212804 H 0.188873 -0.611524 1.676723 H -0.583170 0.585341 2.498282 C -1.377713 0.305695 0.533958 O -1.158417 0.353837 -0.684215 N -2.615626 0.417673 1.076483 H -2.743453 -0.077127 1.954736 C -3.708750 0.242049 0.095206 H -3.419616 -0.640283 -0.483818 H -4.708180 0.122514 0.584427 H -3.699120 1.024312 -0.673734 NMA-30water-NPT-pos-1_01088 FINAL SINGLE POINT ENERGY -248.228746415311 Magnitude (Debye) : 3.81427 C -0.280963 0.341973 1.495246 H 0.523703 1.082808 1.185420 H 0.199136 -0.606057 1.673288 H -0.584750 0.587865 2.469897 C -1.378364 0.313411 0.535727 O -1.164178 0.350669 -0.682459 N -2.612545 0.416638 1.081372 H -2.742761 -0.044793 1.970453 C -3.709449 0.239928 0.106337 H -3.436691 -0.650531 -0.472292 H -4.700659 0.100906 0.586845 H -3.695805 1.008955 -0.650957 NMA-30water-NPT-pos-1_01089 FINAL SINGLE POINT ENERGY -248.228463163190 Magnitude (Debye) : 3.84467 C -0.282230 0.350897 1.498140 H 0.535613 1.088048 1.159443 H 0.212017 -0.606517 1.664120 H -0.593324 0.597627 2.454359 C -1.379309 0.321420 0.536747 O -1.170054 0.347573 -0.680535 N -2.609839 0.415681 1.085633 H -2.742097 -0.011130 1.987177 C -3.710051 0.237007 0.117546 H -3.457722 -0.663719 -0.460027 H -4.686167 0.082266 0.587449 H -3.693842 0.999770 -0.625620 NMA-30water-NPT-pos-1_01090 FINAL SINGLE POINT ENERGY -248.230264203813 Magnitude (Debye) : 3.85963 C -0.281171 0.360083 1.500554 H 0.536042 1.082048 1.137124 H 0.225131 -0.609319 1.649353 H -0.609428 0.615999 2.457078 C -1.380530 0.329592 0.537134 O -1.176016 0.344565 -0.678542 N -2.607533 0.414852 1.089202 H -2.741329 0.023032 2.005982 C -3.710307 0.232945 0.128892 H -3.481374 -0.678746 -0.446940 H -4.668936 0.067136 0.588901 H -3.693565 0.999914 -0.601584 NMA-30water-NPT-pos-1_01091 FINAL SINGLE POINT ENERGY -248.233139169895 Magnitude (Debye) : 3.86180 C -0.277806 0.369288 1.502526 H 0.525253 1.066037 1.119737 H 0.235870 -0.610782 1.629803 H -0.630635 0.641691 2.474848 C -1.381988 0.337804 0.537067 O -1.182032 0.341659 -0.676585 N -2.605650 0.414147 1.092113 H -2.740173 0.057523 2.026638 C -3.709904 0.227603 0.140256 H -3.506169 -0.694254 -0.433142 H -4.654347 0.055704 0.594389 H -3.695207 1.010242 -0.580955 NMA-30water-NPT-pos-1_01092 FINAL SINGLE POINT ENERGY -248.234635269802 Magnitude (Debye) : 3.85650 C -0.272633 0.378319 1.504610 H 0.506320 1.043780 1.107295 H 0.242090 -0.608300 1.606925 H -0.652271 0.671417 2.498421 C -1.383640 0.345949 0.536770 O -1.188070 0.338870 -0.674767 N -2.604209 0.413520 1.094505 H -2.738219 0.092684 2.047570 C -3.708625 0.221116 0.151358 H -3.530610 -0.708896 -0.418966 H -4.647095 0.048050 0.606691 H -3.698971 1.028523 -0.563286 NMA-30water-NPT-pos-1_01093 FINAL SINGLE POINT ENERGY -248.233683871327 Magnitude (Debye) : 3.85057 C -0.266495 0.386952 1.507459 H 0.485133 1.021398 1.098249 H 0.242549 -0.600944 1.582599 H -0.669411 0.701494 2.518211 C -1.385436 0.353934 0.536492 O -1.194098 0.336211 -0.673191 N -2.603222 0.412916 1.096576 H -2.735056 0.128975 2.066504 C -3.706517 0.213810 0.161908 H -3.553331 -0.721580 -0.404927 H -4.648966 0.044500 0.627047 H -3.705028 1.050207 -0.546316 NMA-30water-NPT-pos-1_01094 FINAL SINGLE POINT ENERGY -248.231546827375 Magnitude (Debye) : 3.85012 C -0.260401 0.394935 1.511568 H 0.469483 1.006400 1.089617 H 0.237083 -0.589596 1.558850 H -0.678288 0.728924 2.527608 C -1.387324 0.361690 0.536482 O -1.200088 0.333692 -0.671946 N -2.602671 0.412292 1.098515 H -2.730426 0.166621 2.081419 C -3.703969 0.206070 0.171768 H -3.573239 -0.731652 -0.391616 H -4.657841 0.045702 0.654603 H -3.713459 1.070138 -0.527488 NMA-30water-NPT-pos-1_01095 FINAL SINGLE POINT ENERGY -248.230826915603 Magnitude (Debye) : 3.85932 C -0.255231 0.402139 1.517134 H 0.466042 1.004980 1.078407 H 0.226578 -0.576667 1.537589 H -0.676766 0.751775 2.523699 C -1.389248 0.369171 0.536947 O -1.206008 0.331315 -0.671101 N -2.602494 0.411629 1.100442 H -2.724340 0.205466 2.091323 C -3.701585 0.198247 0.181006 H -3.589598 -0.738957 -0.379616 H -4.668884 0.052274 0.686893 H -3.724207 1.084042 -0.505125 NMA-30water-NPT-pos-1_01096 FINAL SINGLE POINT ENERGY -248.232256712806 Magnitude (Debye) : 3.88111 C -0.251363 0.408794 1.523885 H 0.476263 1.018483 1.064112 H 0.212739 -0.565433 1.520368 H -0.664431 0.769304 2.507159 C -1.391145 0.376358 0.538029 O -1.211826 0.329072 -0.670687 N -2.602585 0.410931 1.102390 H -2.717110 0.245003 2.096626 C -3.699989 0.190627 0.189840 H -3.602046 -0.743809 -0.369424 H -4.676793 0.064314 0.720896 H -3.737082 1.089345 -0.478927 NMA-30water-NPT-pos-1_01097 FINAL SINGLE POINT ENERGY -248.233655031659 Magnitude (Debye) : 3.91704 C -0.248552 0.415439 1.531024 H 0.495582 1.042668 1.049607 H 0.197589 -0.558973 1.508224 H -0.642673 0.782127 2.482252 C -1.392942 0.383260 0.539778 O -1.217514 0.326944 -0.670694 N -2.602799 0.410213 1.104305 H -2.709284 0.284550 2.099022 C -3.699668 0.183415 0.198569 H -3.610554 -0.746848 -0.361386 H -4.677529 0.081169 0.753934 H -3.751808 1.085491 -0.450036 NMA-30water-NPT-pos-1_01098 FINAL SINGLE POINT ENERGY -248.233077552183 Magnitude (Debye) : 3.96587 C -0.246167 0.422569 1.537384 H 0.516937 1.070653 1.039210 H 0.182808 -0.558940 1.501659 H -0.614712 0.792428 2.456877 C -1.394557 0.389899 0.542150 O -1.223047 0.324910 -0.671057 N -2.602976 0.409490 1.106092 H -2.701523 0.323471 2.100857 C -3.700906 0.176705 0.207515 H -3.615370 -0.748829 -0.355609 H -4.669118 0.101471 0.784193 H -3.768076 1.073969 -0.420889 NMA-30water-NPT-pos-1_01099 FINAL SINGLE POINT ENERGY -248.231337805466 Magnitude (Debye) : 4.02297 C -0.243480 0.430331 1.541700 H 0.534329 1.096053 1.036389 H 0.169252 -0.564789 1.500787 H -0.585041 0.803708 2.441466 C -1.395906 0.396304 0.545014 O -1.228409 0.322943 -0.671659 N -2.602959 0.408772 1.107684 H -2.694457 0.361336 2.104124 C -3.703759 0.170465 0.216971 H -3.616962 -0.750382 -0.351881 H -4.651867 0.123324 0.810981 H -3.785592 1.058052 -0.394883 NMA-30water-NPT-pos-1_01100 FINAL SINGLE POINT ENERGY -248.231129337379 Magnitude (Debye) : 4.08077 C -0.239934 0.438572 1.543016 H 0.544214 1.114403 1.042820 H 0.156956 -0.573987 1.505499 H -0.557604 0.819176 2.444836 C -1.396909 0.402498 0.548174 O -1.233588 0.321027 -0.672350 N -2.602621 0.408067 1.109101 H -2.688570 0.397949 2.109495 C -3.708069 0.164567 0.227139 H -3.615972 -0.751839 -0.349614 H -4.628320 0.144569 0.834862 H -3.804100 1.041980 -0.375716 NMA-30water-NPT-pos-1_01101 FINAL SINGLE POINT ENERGY -248.233117402401 Magnitude (Debye) : 4.12970 C -0.235368 0.447128 1.541194 H 0.545610 1.123486 1.058337 H 0.145528 -0.583052 1.515534 H -0.533582 0.839097 2.468130 C -1.397502 0.408500 0.551404 O -1.238582 0.319155 -0.672960 N -2.601882 0.407391 1.110472 H -2.684160 0.433210 2.116008 C -3.713505 0.158886 0.238049 H -3.613179 -0.753210 -0.347888 H -4.602903 0.163088 0.857601 H -3.823310 1.029442 -0.366294 NMA-30water-NPT-pos-1_01102 FINAL SINGLE POINT ENERGY -248.234874189218 Magnitude (Debye) : 4.16180 C -0.230034 0.455961 1.537005 H 0.540004 1.123410 1.081087 H 0.134570 -0.588699 1.530444 H -0.511475 0.860165 2.503613 C -1.397643 0.414321 0.554485 O -1.243387 0.317329 -0.673333 N -2.600704 0.406779 1.111983 H -2.681361 0.466987 2.121639 C -3.719649 0.153422 0.249512 H -3.609446 -0.754300 -0.345581 H -4.581018 0.177125 0.881730 H -3.842766 1.021867 -0.367538 NMA-30water-NPT-pos-1_01103 FINAL SINGLE POINT ENERGY -248.234567361635 Magnitude (Debye) : 4.17537 C -0.224440 0.465026 1.531678 H 0.531379 1.116710 1.107655 H 0.123926 -0.588624 1.549536 H -0.489327 0.877868 2.540073 C -1.397317 0.419967 0.557221 O -1.247997 0.315562 -0.673341 N -2.599095 0.406284 1.113807 H -2.680204 0.499097 2.124337 C -3.726133 0.148363 0.261171 H -3.605656 -0.754915 -0.341561 H -4.567378 0.185493 0.909482 H -3.861792 1.017795 -0.377847 NMA-30water-NPT-pos-1_01104 FINAL SINGLE POINT ENERGY -248.232676883043 Magnitude (Debye) : 4.17575 C -0.219221 0.474117 1.526431 H 0.526024 1.108172 1.133380 H 0.113766 -0.581901 1.571865 H -0.466235 0.888791 2.568061 C -1.396528 0.425440 0.559455 O -1.252401 0.313863 -0.672897 N -2.597097 0.405963 1.116040 H -2.680645 0.529378 2.122928 C -3.732775 0.144020 0.272674 H -3.602636 -0.755076 -0.334870 H -4.564117 0.187564 0.941400 H -3.879607 1.013862 -0.393692 NMA-30water-NPT-pos-1_01105 FINAL SINGLE POINT ENERGY -248.231222498778 Magnitude (Debye) : 4.17149 C -0.215011 0.482922 1.522222 H 0.531081 1.103488 1.153390 H 0.104579 -0.569103 1.596305 H -0.442502 0.891372 2.581772 C -1.395295 0.430743 0.561069 O -1.256577 0.312236 -0.671951 N -2.594776 0.405863 1.118674 H -2.682602 0.557798 2.117593 C -3.739613 0.140711 0.283839 H -3.601071 -0.755151 -0.324850 H -4.570001 0.183133 0.975615 H -3.895552 1.006509 -0.410841 NMA-30water-NPT-pos-1_01106 FINAL SINGLE POINT ENERGY -248.231924600096 Magnitude (Debye) : 4.16974 C -0.212179 0.491267 1.519574 H 0.551035 1.106179 1.164510 H 0.097138 -0.552183 1.621625 H -0.419305 0.885844 2.579107 C -1.393640 0.435879 0.561985 O -1.260497 0.310680 -0.670488 N -2.592214 0.406012 1.121602 H -2.685974 0.584533 2.109855 C -3.746814 0.138662 0.294679 H -3.601435 -0.755856 -0.311203 H -4.581397 0.172363 1.008526 H -3.909249 0.993268 -0.425485 NMA-30water-NPT-pos-1_01107 FINAL SINGLE POINT ENERGY -248.233918451625 Magnitude (Debye) : 4.17299 C -0.210567 0.499324 1.518468 H 0.584366 1.114926 1.166677 H 0.092395 -0.534067 1.646541 H -0.398393 0.874085 2.561519 C -1.391581 0.440848 0.562164 O -1.264132 0.309185 -0.668524 N -2.589495 0.406423 1.124661 H -2.690624 0.609965 2.102057 C -3.754524 0.137944 0.305335 H -3.603962 -0.758111 -0.293933 H -4.594060 0.155833 1.036265 H -3.920670 0.973321 -0.434930 NMA-30water-NPT-pos-1_01108 FINAL SINGLE POINT ENERGY -248.234779346339 Magnitude (Debye) : 4.17767 C -0.209549 0.507470 1.518383 H 0.624308 1.124584 1.162262 H 0.091262 -0.517904 1.669740 H -0.381902 0.859551 2.534163 C -1.389143 0.445647 0.561606 O -1.267452 0.307741 -0.666105 N -2.586715 0.407099 1.127704 H -2.696326 0.634534 2.096429 C -3.762784 0.138443 0.315993 H -3.608662 -0.762805 -0.273239 H -4.604525 0.134555 1.055934 H -3.930143 0.947607 -0.437981 NMA-30water-NPT-pos-1_01109 FINAL SINGLE POINT ENERGY -248.233564465754 Magnitude (Debye) : 4.17550 C -0.208346 0.515953 1.518448 H 0.662727 1.129581 1.154277 H 0.094280 -0.506060 1.689893 H -0.372174 0.847079 2.505900 C -1.386356 0.450264 0.560359 O -1.270434 0.306342 -0.663307 N -2.583978 0.408055 1.130667 H -2.702689 0.658525 2.094105 C -3.771496 0.139860 0.326828 H -3.615369 -0.770538 -0.249378 H -4.610825 0.109896 1.066249 H -3.938340 0.918684 -0.435102 NMA-30water-NPT-pos-1_01110 FINAL SINGLE POINT ENERGY -248.231868429690 Magnitude (Debye) : 4.15763 C -0.206271 0.524707 1.517676 H 0.693083 1.126189 1.145226 H 0.101326 -0.499283 1.705717 H -0.371361 0.841975 2.487547 C -1.383273 0.454678 0.558532 O -1.273065 0.304983 -0.660249 N -2.581411 0.409332 1.133609 H -2.709102 0.681881 2.094644 C -3.780431 0.141732 0.337988 H -3.623794 -0.781399 -0.222589 H -4.612733 0.083429 1.067754 H -3.946218 0.890346 -0.428358 NMA-30water-NPT-pos-1_01111 FINAL SINGLE POINT ENERGY -248.232163182635 Magnitude (Debye) : 4.11861 C -0.202876 0.533464 1.515408 H 0.711442 1.113083 1.136778 H 0.111511 -0.496505 1.716167 H -0.380585 0.847988 2.486668 C -1.379975 0.458871 0.556300 O -1.275333 0.303665 -0.657086 N -2.579148 0.410995 1.136678 H -2.714786 0.704204 2.096384 C -3.789250 0.143515 0.349556 H -3.633558 -0.794885 -0.193129 H -4.611774 0.056752 1.062784 H -3.954849 0.866838 -0.420889 NMA-30water-NPT-pos-1_01112 FINAL SINGLE POINT ENERGY -248.234155039502 Magnitude (Debye) : 4.05845 C -0.198050 0.541967 1.511770 H 0.716635 1.091182 1.129710 H 0.123333 -0.495406 1.720687 H -0.398986 0.865351 2.501881 C -1.376575 0.462829 0.553897 O -1.277233 0.302386 -0.654009 N -2.577315 0.413119 1.140037 H -2.718936 0.724952 2.097356 C -3.797546 0.144706 0.361488 H -3.644191 -0.809985 -0.161402 H -4.610942 0.031316 1.055148 H -3.965128 0.851569 -0.415709 NMA-30water-NPT-pos-1_01113 FINAL SINGLE POINT ENERGY -248.235271597637 Magnitude (Debye) : 3.98363 C -0.192067 0.550043 1.507582 H 0.710388 1.063409 1.123792 H 0.135022 -0.493410 1.719358 H -0.423662 0.891078 2.523776 C -1.373210 0.466544 0.551597 O -1.278754 0.301136 -0.651224 N -2.576007 0.415760 1.143796 H -2.720898 0.743722 2.096200 C -3.804914 0.144985 0.373570 H -3.655138 -0.825410 -0.128085 H -4.613872 0.008345 1.049291 H -3.977436 0.845752 -0.414160 NMA-30water-NPT-pos-1_01114 FINAL SINGLE POINT ENERGY -248.234227371153 Magnitude (Debye) : 3.90644 C -0.185542 0.557521 1.503844 H 0.697501 1.034434 1.117579 H 0.144904 -0.488604 1.712908 H -0.450712 0.921038 2.541229 C -1.370023 0.470015 0.549672 O -1.279885 0.299902 -0.648923 N -2.575268 0.418943 1.147962 H -2.720299 0.760466 2.092728 C -3.811078 0.144275 0.385467 H -3.665779 -0.839888 -0.094183 H -4.623338 -0.011040 1.048910 H -3.991483 0.847902 -0.415106 NMA-30water-NPT-pos-1_01115 FINAL SINGLE POINT ENERGY -248.231836064098 Magnitude (Debye) : 3.84064 C -0.179330 0.564197 1.501360 H 0.685368 1.010037 1.108459 H 0.151698 -0.480305 1.702601 H -0.476345 0.951547 2.545967 C -1.367143 0.473234 0.548353 O -1.280614 0.298666 -0.647261 N -2.575091 0.422654 1.152437 H -2.717097 0.775556 2.088003 C -3.815988 0.142676 0.396887 H -3.675490 -0.852437 -0.060953 H -4.639660 -0.025551 1.055593 H -4.006454 0.854636 -0.415559 NMA-30water-NPT-pos-1_01116 FINAL SINGLE POINT ENERGY -248.230340398072 Magnitude (Debye) : 3.79637 C -0.174288 0.569924 1.500585 H 0.681560 0.995545 1.093528 H 0.154713 -0.469202 1.690075 H -0.497502 0.979963 2.533773 C -1.364678 0.476189 0.547790 O -1.280934 0.297411 -0.646330 N -2.575416 0.426846 1.157051 H -2.711531 0.789691 2.083959 C -3.819840 0.140353 0.407716 H -3.683725 -0.862522 -0.029748 H -4.660250 -0.033641 1.068493 H -4.021312 0.862094 -0.412148 NMA-30water-NPT-pos-1_01117 FINAL SINGLE POINT ENERGY -248.231146557772 Magnitude (Debye) : 3.77787 C -0.170892 0.574767 1.501506 H 0.689473 0.993546 1.071549 H 0.153936 -0.457140 1.677140 H -0.512143 1.004871 2.504321 C -1.362706 0.478854 0.548020 O -1.280847 0.296128 -0.646143 N -2.576155 0.431462 1.161623 H -2.703998 0.803646 2.082623 C -3.822969 0.137466 0.418032 H -3.690109 -0.870085 -0.001827 H -4.680740 -0.033824 1.085244 H -4.035091 0.867099 -0.402376 NMA-30water-NPT-pos-1_01118 FINAL SINGLE POINT ENERGY -248.232897495546 Magnitude (Debye) : 3.78375 C -0.169001 0.579042 1.503569 H 0.705822 1.002765 1.044392 H 0.149977 -0.446572 1.665550 H -0.519490 1.026277 2.460995 C -1.361278 0.481196 0.548959 O -1.280374 0.294819 -0.646634 N -2.577211 0.436458 1.166037 H -2.694911 0.817926 2.085188 C -3.825718 0.134156 0.428045 H -3.694490 -0.875460 0.021806 H -4.696686 -0.025168 1.103252 H -4.047091 0.867765 -0.385273 NMA-30water-NPT-pos-1_01119 FINAL SINGLE POINT ENERGY -248.233242292918 Magnitude (Debye) : 3.80801 C -0.168019 0.583118 1.505767 H 0.723140 1.019354 1.016176 H 0.143825 -0.439765 1.656794 H -0.520326 1.045943 2.410904 C -1.360426 0.483175 0.550427 O -1.279555 0.293498 -0.647678 N -2.578496 0.441826 1.170288 H -2.684586 0.832470 2.091413 C -3.828336 0.130528 0.438024 H -3.696962 -0.879194 0.040525 H -4.704822 -0.007632 1.120577 H -4.056978 0.863718 -0.361586 NMA-30water-NPT-pos-1_01120 FINAL SINGLE POINT ENERGY -248.231695397739 Magnitude (Debye) : 3.84197 C -0.167213 0.587152 1.506863 H 0.734111 1.038968 0.991189 H 0.136465 -0.437919 1.651955 H -0.517114 1.067576 2.364356 C -1.360178 0.484748 0.552191 O -1.278441 0.292188 -0.649107 N -2.579921 0.447595 1.174464 H -2.673254 0.846622 2.099739 C -3.830936 0.126646 0.448257 H -3.697855 -0.881847 0.054153 H -4.703665 0.017864 1.136343 H -4.064833 0.856090 -0.333704 NMA-30water-NPT-pos-1_01121 FINAL SINGLE POINT ENERGY -248.230494092124 Magnitude (Debye) : 3.87701 C -0.165956 0.591032 1.505732 H 0.733963 1.057993 0.972492 H 0.128575 -0.440598 1.651703 H -0.513149 1.095825 2.332111 C -1.360572 0.485873 0.554006 O -1.277094 0.290916 -0.650746 N -2.581393 0.453808 1.178692 H -2.661168 0.859388 2.108031 C -3.833480 0.122522 0.459004 H -3.697695 -0.883821 0.062984 H -4.693669 0.049575 1.150871 H -4.071110 0.847267 -0.305308 NMA-30water-NPT-pos-1_01122 FINAL SINGLE POINT ENERGY -248.231734275837 Magnitude (Debye) : 3.90597 C -0.163957 0.594608 1.501830 H 0.720981 1.073965 0.961472 H 0.120445 -0.445829 1.656354 H -0.510288 1.133134 2.319819 C -1.361649 0.486519 0.555658 O -1.275577 0.289704 -0.652428 N -2.582799 0.460492 1.183056 H -2.648691 0.869807 2.114495 C -3.835790 0.118151 0.470443 H -3.697150 -0.885264 0.067745 H -4.677085 0.085223 1.165633 H -4.076455 0.840202 -0.280571 NMA-30water-NPT-pos-1_01123 FINAL SINGLE POINT ENERGY -248.234084430015 Magnitude (Debye) : 3.92422 C -0.161401 0.597971 1.495484 H 0.696388 1.085741 0.957765 H 0.112132 -0.450781 1.665939 H -0.507272 1.176820 2.324448 C -1.363448 0.486671 0.556985 O -1.273947 0.288566 -0.654002 N -2.584002 0.467638 1.187543 H -2.636305 0.877267 2.118340 C -3.837591 0.113571 0.482594 H -3.696938 -0.886094 0.069506 H -4.657434 0.122386 1.182916 H -4.081345 0.837243 -0.262867 NMA-30water-NPT-pos-1_01124 FINAL SINGLE POINT ENERGY -248.234925463302 Magnitude (Debye) : 3.93215 C -0.158855 0.601406 1.487620 H 0.664226 1.093675 0.959207 H 0.103670 -0.452614 1.680205 H -0.501032 1.220317 2.337412 C -1.365980 0.486330 0.557882 O -1.272255 0.287504 -0.655344 N -2.584850 0.475189 1.192029 H -2.624547 0.881659 2.120027 C -3.838614 0.108955 0.495292 H -3.697730 -0.886121 0.069551 H -4.638457 0.158868 1.205016 H -4.085749 0.838926 -0.253479 NMA-30water-NPT-pos-1_01125 FINAL SINGLE POINT ENERGY -248.233533796428 Magnitude (Debye) : 3.93634 C -0.157061 0.605127 1.479311 H 0.631098 1.099745 0.961871 H 0.095222 -0.449147 1.698599 H -0.489038 1.256829 2.350055 C -1.369219 0.485508 0.558290 O -1.270547 0.286513 -0.656351 N -2.585195 0.483041 1.196300 H -2.613906 0.883365 2.121112 C -3.838718 0.104628 0.508257 H -3.700068 -0.885207 0.069224 H -4.622754 0.192868 1.233061 H -4.089062 0.843627 -0.251177 NMA-30water-NPT-pos-1_01126 FINAL SINGLE POINT ENERGY -248.231351293626 Magnitude (Debye) : 3.94655 C -0.156762 0.609165 1.471509 H 0.605004 1.107128 0.960710 H 0.087163 -0.439274 1.720330 H -0.470331 1.281592 2.356354 C -1.373100 0.484232 0.558188 O -1.268873 0.285578 -0.656948 N -2.584926 0.491067 1.200112 H -2.604727 0.883045 2.123684 C -3.837968 0.101028 0.521236 H -3.704308 -0.883403 0.069804 H -4.610855 0.222867 1.266126 H -4.090430 0.848375 -0.252983 NMA-30water-NPT-pos-1_01127 FINAL SINGLE POINT ENERGY -248.230671304125 Magnitude (Debye) : 3.97107 C -0.158467 0.613482 1.464871 H 0.592388 1.118482 0.951439 H 0.080090 -0.423146 1.744462 H -0.445434 1.292426 2.353292 C -1.377516 0.482542 0.557590 O -1.267292 0.284684 -0.657093 N -2.583987 0.499147 1.203273 H -2.597141 0.881276 2.129484 C -3.836596 0.098604 0.534108 H -3.710608 -0.880993 0.072410 H -4.601466 0.247459 1.301356 H -4.089169 0.850136 -0.255457 NMA-30water-NPT-pos-1_01128 FINAL SINGLE POINT ENERGY -248.231981057078 Magnitude (Debye) : 4.01314 C -0.162186 0.618177 1.459566 H 0.594610 1.133513 0.932983 H 0.074804 -0.402148 1.770009 H -0.416002 1.289713 2.340617 C -1.382331 0.480493 0.556548 O -1.265863 0.283810 -0.656783 N -2.582372 0.507202 1.205700 H -2.591056 0.878180 2.139058 C -3.834899 0.097725 0.546872 H -3.718931 -0.878452 0.077963 H -4.592573 0.265378 1.335044 H -4.085040 0.846789 -0.255737 NMA-30water-NPT-pos-1_01129 FINAL SINGLE POINT ENERGY -248.233350154302 Magnitude (Debye) : 4.06963 C -0.167398 0.623502 1.455237 H 0.607410 1.148450 0.908040 H 0.072208 -0.378635 1.795979 H -0.384548 1.276441 2.320820 C -1.387391 0.478157 0.555160 O -1.264649 0.282937 -0.656067 N -2.580119 0.515206 1.207448 H -2.586198 0.873302 2.151441 C -3.833133 0.098612 0.559596 H -3.729073 -0.876339 0.087185 H -4.582543 0.275715 1.363854 H -4.078337 0.837574 -0.252105 NMA-30water-NPT-pos-1_01130 FINAL SINGLE POINT ENERGY -248.233022998609 Magnitude (Debye) : 4.13181 C -0.173318 0.629633 1.451151 H 0.623991 1.158182 0.881133 H 0.073121 -0.355349 1.821342 H -0.354172 1.258271 2.299264 C -1.392541 0.475620 0.553571 O -1.263705 0.282042 -0.655038 N -2.577304 0.523169 1.208674 H -2.582185 0.865831 2.164621 C -3.831464 0.101297 0.572363 H -3.740687 -0.875164 0.100623 H -4.570739 0.278137 1.385665 H -4.069858 0.823182 -0.244227 NMA-30water-NPT-pos-1_01131 FINAL SINGLE POINT ENERGY -248.231395868113 Magnitude (Debye) : 4.18877 C -0.179177 0.636461 1.446430 H 0.638205 1.158594 0.856432 H 0.078017 -0.334627 1.844914 H -0.328062 1.242918 2.283618 C -1.397627 0.472980 0.551966 O -1.263078 0.281097 -0.653833 N -2.574025 0.531114 1.209567 H -2.578568 0.854986 2.176430 C -3.829940 0.105614 0.585240 H -3.753286 -0.875275 0.118658 H -4.557710 0.273014 1.399980 H -4.060816 0.805624 -0.233191 NMA-30water-NPT-pos-1_01132 FINAL SINGLE POINT ENERGY -248.230776538491 Magnitude (Debye) : 4.23167 C -0.184389 0.643645 1.440367 H 0.645955 1.147576 0.836747 H 0.086791 -0.317689 1.865284 H -0.308627 1.237722 2.281028 C -1.402500 0.470330 0.550539 O -1.262800 0.280070 -0.652608 N -2.570394 0.539046 1.210286 H -2.574862 0.840341 2.185377 C -3.828484 0.111230 0.598257 H -3.766222 -0.876787 0.141466 H -4.545123 0.261423 1.408022 H -4.052683 0.787865 -0.221300 NMA-30water-NPT-pos-1_01133 FINAL SINGLE POINT ENERGY -248.232232978641 Magnitude (Debye) : 4.25672 C -0.188622 0.650903 1.432836 H 0.645453 1.125119 0.823314 H 0.098653 -0.304387 1.880918 H -0.296723 1.245875 2.293268 C -1.407008 0.467760 0.549472 O -1.262891 0.278923 -0.651518 N -2.566533 0.546943 1.210919 H -2.570569 0.821971 2.191111 C -3.826908 0.117710 0.611378 H -3.778684 -0.879560 0.168957 H -4.535479 0.245033 1.412503 H -4.046942 0.773128 -0.211446 NMA-30water-NPT-pos-1_01134 FINAL SINGLE POINT ENERGY -248.234089532322 Magnitude (Debye) : 4.26629 C -0.191795 0.658169 1.424440 H 0.637235 1.093139 0.815739 H 0.112212 -0.293533 1.890434 H -0.291763 1.264976 2.314718 C -1.410995 0.465341 0.548896 O -1.263359 0.277619 -0.650693 N -2.562577 0.554756 1.211485 H -2.565211 0.800412 2.194497 C -3.824992 0.124625 0.624474 H -3.789759 -0.883225 0.200688 H -4.531487 0.225863 1.416875 H -4.044764 0.763880 -0.205993 NMA-30water-NPT-pos-1_01135 FINAL SINGLE POINT ENERGY -248.234441369657 Magnitude (Debye) : 4.26824 C -0.194050 0.665466 1.416207 H 0.624251 1.055216 0.811900 H 0.125746 -0.283612 1.892954 H -0.292470 1.289619 2.335948 C -1.414305 0.463127 0.548874 O -1.264207 0.276129 -0.650230 N -2.558678 0.562433 1.211956 H -2.558355 0.776490 2.197287 C -3.822611 0.131668 0.637339 H -3.798551 -0.887252 0.235804 H -4.535021 0.205970 1.424030 H -4.046708 0.760906 -0.205572 NMA-30water-NPT-pos-1_01136 FINAL SINGLE POINT ENERGY -248.233075741665 Magnitude (Debye) : 4.27218 C -0.195722 0.672738 1.409173 H 0.611671 1.016083 0.808018 H 0.137521 -0.273503 1.888387 H -0.297429 1.314580 2.348391 C -1.416791 0.461153 0.549389 O -1.265443 0.274435 -0.650180 N -2.555006 0.569942 1.212317 H -2.549635 0.751070 2.201404 C -3.819845 0.138691 0.649763 H -3.804317 -0.891035 0.273062 H -4.546041 0.187233 1.434970 H -4.052619 0.763069 -0.208602 NMA-30water-NPT-pos-1_01137 FINAL SINGLE POINT ENERGY -248.231298783648 Magnitude (Debye) : 4.28418 C -0.197239 0.679858 1.404122 H 0.605537 0.980550 0.799589 H 0.146097 -0.262944 1.877551 H -0.305286 1.336249 2.346480 C -1.418324 0.459437 0.550357 O -1.267074 0.272537 -0.650559 N -2.551726 0.577280 1.212622 H -2.538785 0.724827 2.208016 C -3.816999 0.145661 0.661612 H -3.806555 -0.893975 0.310939 H -4.562268 0.171323 1.448426 H -4.061759 0.767960 -0.211966 NMA-30water-NPT-pos-1_01138 FINAL SINGLE POINT ENERGY -248.230640689500 Magnitude (Debye) : 4.30406 C -0.198893 0.686740 1.401388 H 0.609786 0.952019 0.783555 H 0.150549 -0.252640 1.862103 H -0.314834 1.352882 2.327979 C -1.418818 0.457987 0.551644 O -1.269106 0.270449 -0.651349 N -2.548973 0.584480 1.213024 H -2.525699 0.698164 2.216902 C -3.814511 0.152576 0.672855 H -3.805047 -0.895564 0.347800 H -4.579978 0.159741 1.461759 H -4.073097 0.772907 -0.212287 NMA-30water-NPT-pos-1_01139 FINAL SINGLE POINT ENERGY -248.231035679189 Magnitude (Debye) : 4.32632 C -0.200606 0.693385 1.400699 H 0.623513 0.931648 0.760459 H 0.150585 -0.244049 1.844294 H -0.325094 1.364647 2.293888 C -1.418240 0.456808 0.553085 O -1.271543 0.268194 -0.652512 N -2.546830 0.591592 1.213761 H -2.510520 0.671325 2.226501 C -3.812820 0.159409 0.683537 H -3.799865 -0.895450 0.382083 H -4.595322 0.153765 1.472336 H -4.085588 0.775782 -0.207014 NMA-30water-NPT-pos-1_01140 FINAL SINGLE POINT ENERGY -248.231052430299 Magnitude (Debye) : 4.34270 C -0.201962 0.699774 1.401227 H 0.641492 0.918924 0.734234 H 0.146476 -0.238867 1.826584 H -0.335456 1.373829 2.248481 C -1.416625 0.455907 0.554498 O -1.274384 0.265805 -0.653994 N -2.545305 0.598666 1.215087 H -2.493677 0.644566 2.234636 C -3.812251 0.166087 0.693743 H -3.791331 -0.893480 0.412442 H -4.605374 0.154319 1.478524 H -4.098372 0.775427 -0.195043 NMA-30water-NPT-pos-1_01141 FINAL SINGLE POINT ENERGY -248.229869782068 Magnitude (Debye) : 4.34477 C -0.202430 0.705702 1.401807 H 0.657315 0.912752 0.709942 H 0.138819 -0.238327 1.811227 H -0.345835 1.385027 2.199157 C -1.414072 0.455290 0.555693 O -1.277618 0.263308 -0.655725 N -2.544329 0.605735 1.217199 H -2.475833 0.618235 2.239445 C -3.812943 0.172492 0.703567 H -3.779974 -0.889708 0.437851 H -4.608682 0.161850 1.480127 H -4.110894 0.771814 -0.176940 NMA-30water-NPT-pos-1_01142 FINAL SINGLE POINT ENERGY -248.228526721840 Magnitude (Debye) : 4.32672 C -0.201551 0.710736 1.401253 H 0.665985 0.912065 0.691765 H 0.128239 -0.242540 1.799948 H -0.356666 1.404393 2.154953 C -1.410736 0.454961 0.556478 O -1.281228 0.260731 -0.657621 N -2.543767 0.612813 1.220176 H -2.457765 0.592752 2.240100 C -3.814823 0.178475 0.713102 H -3.766506 -0.884363 0.457638 H -4.605476 0.176271 1.478471 H -4.122981 0.766026 -0.154923 NMA-30water-NPT-pos-1_01143 FINAL SINGLE POINT ENERGY -248.228901473462 Magnitude (Debye) : 4.28661 C -0.199058 0.714440 1.398765 H 0.664923 0.915960 0.682128 H 0.115197 -0.250224 1.793836 H -0.368357 1.436583 2.122642 C -1.406814 0.454921 0.556672 O -1.285189 0.258093 -0.659587 N -2.543440 0.619905 1.223965 H -2.440213 0.568503 2.237104 C -3.817609 0.183871 0.722421 H -3.751823 -0.877789 0.471488 H -4.597609 0.196984 1.476262 H -4.134831 0.760030 -0.132503 NMA-30water-NPT-pos-1_01144 FINAL SINGLE POINT ENERGY -248.230711907908 Magnitude (Debye) : 4.22607 C -0.194959 0.716744 1.394270 H 0.654131 0.923723 0.681484 H 0.100021 -0.259000 1.793416 H -0.380363 1.480632 2.102716 C -1.402534 0.455169 0.556115 O -1.289478 0.255411 -0.661526 N -2.543163 0.627012 1.228395 H -2.423772 0.545734 2.232141 C -3.820883 0.188536 0.731541 H -3.736996 -0.870369 0.479437 H -4.588134 0.222988 1.477099 H -4.146846 0.756140 -0.113659 NMA-30water-NPT-pos-1_01145 FINAL SINGLE POINT ENERGY -248.231876343893 Magnitude (Debye) : 4.15006 C -0.189585 0.718028 1.388364 H 0.636170 0.934874 0.688252 H 0.083065 -0.266053 1.798776 H -0.390980 1.529591 2.090110 C -1.398146 0.455710 0.554696 O -1.294075 0.252706 -0.663352 N -2.542769 0.634141 1.233225 H -2.408854 0.524502 2.227535 C -3.824215 0.192399 0.740413 H -3.723214 -0.862465 0.481894 H -4.580289 0.253039 1.484445 H -4.159255 0.756175 -0.101495 NMA-30water-NPT-pos-1_01146 FINAL SINGLE POINT ENERGY -248.231368949194 Magnitude (Debye) : 4.06675 C -0.183512 0.718833 1.381928 H 0.616031 0.949261 0.698839 H 0.064866 -0.268815 1.809653 H -0.398229 1.574537 2.078584 C -1.393902 0.456553 0.552371 O -1.298963 0.250000 -0.665007 N -2.542123 0.641293 1.238210 H -2.395741 0.504716 2.225374 C -3.827329 0.195519 0.748930 H -3.711691 -0.854390 0.479648 H -4.576010 0.285729 1.500140 H -4.171700 0.760656 -0.096930 NMA-30water-NPT-pos-1_01147 FINAL SINGLE POINT ENERGY -248.229828768525 Magnitude (Debye) : 3.98542 C -0.177451 0.719596 1.375822 H 0.600391 0.967052 0.708181 H 0.046224 -0.265444 1.825522 H -0.400724 1.608238 2.063733 C -1.390034 0.457707 0.549174 O -1.304124 0.247316 -0.666468 N -2.541112 0.648450 1.243165 H -2.384692 0.486286 2.226615 C -3.830194 0.198114 0.756997 H -3.703546 -0.846407 0.473821 H -4.574888 0.319433 1.523312 H -4.183113 0.768608 -0.098331 NMA-30water-NPT-pos-1_01148 FINAL SINGLE POINT ENERGY -248.228725919436 Magnitude (Debye) : 3.91393 C -0.172041 0.720590 1.370677 H 0.595481 0.988326 0.711479 H 0.028197 -0.255073 1.845703 H -0.397971 1.626502 2.043633 C -1.386744 0.459187 0.545218 O -1.309542 0.244683 -0.667756 N -2.539651 0.655562 1.248001 H -2.376027 0.469283 2.230684 C -3.832986 0.200514 0.764582 H -3.699707 -0.838729 0.465766 H -4.574508 0.352251 1.550636 H -4.192043 0.778116 -0.102365 NMA-30water-NPT-pos-1_01149 FINAL SINGLE POINT ENERGY -248.228940407615 Magnitude (Debye) : 3.85723 C -0.167597 0.722003 1.366697 H 0.603978 1.012130 0.706815 H 0.012042 -0.237911 1.869482 H -0.390350 1.628345 2.018553 C -1.384178 0.461003 0.540672 O -1.315203 0.242123 -0.668926 N -2.537679 0.662546 1.252705 H -2.370091 0.454006 2.235817 C -3.835929 0.203083 0.771708 H -3.700831 -0.831505 0.456943 H -4.571839 0.382152 1.577751 H -4.197171 0.787181 -0.105376 NMA-30water-NPT-pos-1_01150 FINAL SINGLE POINT ENERGY -248.229654266888 Magnitude (Debye) : 3.81699 C -0.163981 0.723975 1.363566 H 0.623542 1.035825 0.696354 H -0.000925 -0.215162 1.896183 H -0.379036 1.616021 1.990680 C -1.382418 0.463156 0.535745 O -1.321089 0.239654 -0.670061 N -2.535164 0.669298 1.257282 H -2.367096 0.440874 2.239931 C -3.839162 0.206136 0.778422 H -3.707245 -0.824808 0.448799 H -4.564566 0.407293 1.600775 H -4.197687 0.794365 -0.104490 NMA-30water-NPT-pos-1_01151 FINAL SINGLE POINT ENERGY -248.229447014626 Magnitude (Debye) : 3.79134 C -0.160742 0.726523 1.360588 H 0.648632 1.055672 0.684733 H -0.009497 -0.188766 1.925170 H -0.365956 1.595216 1.964038 C -1.381482 0.465635 0.530658 O -1.327182 0.237285 -0.671244 N -2.532108 0.675706 1.261704 H -2.366968 0.430252 2.241503 C -3.842661 0.209888 0.784767 H -3.718925 -0.818644 0.442670 H -4.551809 0.426317 1.617266 H -4.193473 0.799128 -0.098215 NMA-30water-NPT-pos-1_01152 FINAL SINGLE POINT ENERGY -248.228223214834 Magnitude (Debye) : 3.77595 C -0.157352 0.729409 1.356940 H 0.673459 1.068124 0.676522 H -0.012775 -0.160913 1.955723 H -0.353627 1.574750 1.944153 C -1.381329 0.468414 0.525626 O -1.333461 0.235017 -0.672559 N -2.528553 0.681671 1.265883 H -2.369273 0.422276 2.240129 C -3.846241 0.214421 0.790764 H -3.735510 -0.812993 0.439686 H -4.534321 0.438566 1.626657 H -4.185140 0.801926 -0.086669 NMA-30water-NPT-pos-1_01153 FINAL SINGLE POINT ENERGY -248.227601592728 Magnitude (Debye) : 3.76653 C -0.153391 0.732211 1.351938 H 0.693767 1.070759 0.674781 H -0.010321 -0.133471 1.986842 H -0.344548 1.564269 1.936509 C -1.381879 0.471454 0.520853 O -1.339914 0.232848 -0.674071 N -2.524583 0.687116 1.269662 H -2.373235 0.416743 2.236664 C -3.849582 0.219688 0.796413 H -3.756328 -0.807861 0.440690 H -4.514407 0.444182 1.630369 H -4.173956 0.804165 -0.071538 NMA-30water-NPT-pos-1_01154 FINAL SINGLE POINT ENERGY -248.228911720882 Magnitude (Debye) : 3.76102 C -0.148667 0.734667 1.345352 H 0.707379 1.062634 0.680701 H -0.002244 -0.107521 2.017109 H -0.340062 1.569292 1.943351 C -1.383025 0.474710 0.516519 O -1.346534 0.230777 -0.675833 N -2.520317 0.691990 1.272850 H -2.377842 0.413160 2.232907 C -3.852278 0.225525 0.801688 H -3.780454 -0.803317 0.446165 H -4.495571 0.444100 1.631587 H -4.161661 0.807947 -0.055722 NMA-30water-NPT-pos-1_01155 FINAL SINGLE POINT ENERGY -248.230894329150 Magnitude (Debye) : 3.76027 C -0.143284 0.736953 1.337596 H 0.714297 1.044313 0.693620 H 0.010781 -0.083251 2.044697 H -0.339578 1.587672 1.961350 C -1.384646 0.478129 0.512776 O -1.353320 0.228814 -0.677872 N -2.515894 0.696256 1.275267 H -2.382028 0.410927 2.230871 C -3.853917 0.231715 0.806538 H -3.806755 -0.799482 0.456172 H -4.481717 0.439827 1.634440 H -4.150102 0.815515 -0.042507 NMA-30water-NPT-pos-1_01156 FINAL SINGLE POINT ENERGY -248.231746989042 Magnitude (Debye) : 3.76746 C -0.137610 0.739514 1.329566 H 0.716801 1.017746 0.711049 H 0.027596 -0.060267 2.067619 H -0.341124 1.611983 1.983274 C -1.386603 0.481653 0.509728 O -1.360264 0.226980 -0.680188 N -2.511444 0.699867 1.276806 H -2.384860 0.409637 2.231855 C -3.854190 0.238083 0.810914 H -3.833972 -0.796460 0.470340 H -4.475839 0.433009 1.642361 H -4.140767 0.828402 -0.034301 NMA-30water-NPT-pos-1_01157 FINAL SINGLE POINT ENERGY -248.231041897007 Magnitude (Debye) : 3.78616 C -0.132181 0.742728 1.322290 H 0.719339 0.985933 0.728872 H 0.046713 -0.038150 2.084168 H -0.342484 1.634480 2.001612 C -1.388754 0.485215 0.507427 O -1.367354 0.225309 -0.682749 N -2.507090 0.702762 1.277482 H -2.385674 0.409303 2.235790 C -3.853031 0.244587 0.814828 H -3.860812 -0.794239 0.487924 H -4.478705 0.424958 1.656254 H -4.134424 0.846651 -0.031500 NMA-30water-NPT-pos-1_01158 FINAL SINGLE POINT ENERGY -248.229610559039 Magnitude (Debye) : 3.81821 C -0.127579 0.746779 1.316642 H 0.727454 0.952198 0.742247 H 0.066502 -0.016937 2.093361 H -0.341869 1.649841 2.010755 C -1.390952 0.488741 0.505852 O -1.374573 0.223839 -0.685490 N -2.502943 0.704867 1.277436 H -2.384120 0.410372 2.241256 C -3.850650 0.251332 0.818376 H -3.886046 -0.792582 0.507920 H -4.488456 0.416530 1.673866 H -4.131061 0.868622 -0.032279 NMA-30water-NPT-pos-1_01159 FINAL SINGLE POINT ENERGY -248.228856370975 Magnitude (Debye) : 3.86273 C -0.124200 0.751724 1.313117 H 0.745089 0.919159 0.747522 H 0.085399 0.002622 2.095236 H -0.338096 1.655650 2.007515 C -1.393047 0.492152 0.504903 O -1.381896 0.222610 -0.688314 N -2.499096 0.706109 1.276878 H -2.380102 0.413490 2.246175 C -3.847437 0.258489 0.821712 H -3.908538 -0.790971 0.529188 H -4.501522 0.408382 1.690992 H -4.130126 0.891583 -0.033494 NMA-30water-NPT-pos-1_01160 FINAL SINGLE POINT ENERGY -248.229093613434 Magnitude (Debye) : 3.91632 C -0.122020 0.757556 1.311678 H 0.771603 0.888122 0.744140 H 0.102085 0.019104 2.090873 H -0.330610 1.652223 1.991097 C -1.394898 0.495364 0.504411 O -1.389292 0.221652 -0.691099 N -2.495624 0.706447 1.276019 H -2.373704 0.419193 2.248731 C -3.843818 0.266197 0.824984 H -3.927265 -0.788678 0.550553 H -4.514064 0.401253 1.703430 H -4.130879 0.912645 -0.031989 NMA-30water-NPT-pos-1_01161 FINAL SINGLE POINT ENERGY -248.229353659406 Magnitude (Debye) : 3.97306 C -0.120577 0.764145 1.311775 H 0.801617 0.859509 0.734599 H 0.115583 0.030711 2.082152 H -0.319522 1.642589 1.963119 C -1.396382 0.498294 0.504159 O -1.396731 0.220987 -0.693712 N -2.492579 0.705883 1.275019 H -2.365104 0.427667 2.248083 C -3.840156 0.274504 0.828305 H -3.941343 -0.784948 0.570856 H -4.523060 0.396062 1.708384 H -4.132664 0.929540 -0.025598 NMA-30water-NPT-pos-1_01162 FINAL SINGLE POINT ENERGY -248.228684177258 Magnitude (Debye) : 4.02505 C -0.119215 0.771116 1.312537 H 0.827938 0.833648 0.722598 H 0.125224 0.035799 2.071258 H -0.305658 1.632654 1.927731 C -1.397405 0.500869 0.503910 O -1.404182 0.220629 -0.696024 N -2.489992 0.704471 1.273961 H -2.354515 0.438675 2.244674 C -3.836707 0.283349 0.831750 H -3.950066 -0.779225 0.588985 H -4.526852 0.393834 1.705047 H -4.135074 0.941089 -0.013652 NMA-30water-NPT-pos-1_01163 FINAL SINGLE POINT ENERGY -248.227503706958 Magnitude (Debye) : 4.06454 C -0.117321 0.777796 1.312995 H 0.844544 0.811071 0.711284 H 0.130493 0.033538 2.060095 H -0.290440 1.630813 1.891213 C -1.397915 0.503027 0.503446 O -1.411618 0.220584 -0.697933 N -2.487864 0.702310 1.272850 H -2.342162 0.451622 2.240087 C -3.833594 0.292585 0.835364 H -3.952979 -0.771351 0.603900 H -4.525312 0.395575 1.694674 H -4.138020 0.947385 0.002877 NMA-30water-NPT-pos-1_01164 FINAL SINGLE POINT ENERGY -248.227667248904 Magnitude (Debye) : 4.08621 C -0.114482 0.783391 1.312341 H 0.847982 0.792394 0.702485 H 0.130869 0.024457 2.049832 H -0.275286 1.645361 1.859944 C -1.397902 0.504738 0.502603 O -1.419013 0.220853 -0.699371 N -2.486160 0.699526 1.271645 H -2.328312 0.465756 2.236457 C -3.830796 0.301989 0.839158 H -3.949938 -0.761628 0.614699 H -4.519793 0.402138 1.680367 H -4.141731 0.949757 0.021507 NMA-30water-NPT-pos-1_01165 FINAL SINGLE POINT ENERGY -248.230115309856 Magnitude (Debye) : 4.08789 C -0.110590 0.787422 1.310243 H 0.837666 0.778111 0.696541 H 0.125796 0.010554 2.040819 H -0.260614 1.679240 1.836839 C -1.397395 0.506002 0.501292 O -1.426334 0.221433 -0.700316 N -2.484787 0.696241 1.270311 H -2.313352 0.480452 2.235535 C -3.828147 0.311303 0.843107 H -3.941161 -0.750754 0.620701 H -4.512813 0.414094 1.666546 H -4.146646 0.950454 0.038696 NMA-30water-NPT-pos-1_01166 FINAL SINGLE POINT ENERGY -248.232892908733 Magnitude (Debye) : 4.07085 C -0.105882 0.790044 1.306945 H 0.815874 0.768452 0.692290 H 0.114862 -0.005156 2.032868 H -0.245541 1.726860 1.819827 C -1.396454 0.506865 0.499514 O -1.433538 0.222313 -0.700789 N -2.483606 0.692569 1.268881 H -2.297912 0.495411 2.237831 C -3.825420 0.320280 0.847146 H -3.927274 -0.739614 0.621557 H -4.507309 0.431611 1.657885 H -4.153179 0.951957 0.050787 NMA-30water-NPT-pos-1_01167 FINAL SINGLE POINT ENERGY -248.233963928507 Magnitude (Debye) : 4.04025 C -0.100874 0.791844 1.303031 H 0.787605 0.763260 0.687067 H 0.098042 -0.019424 2.025635 H -0.228789 1.777431 1.804417 C -1.395173 0.507402 0.497345 O -1.440582 0.223474 -0.700854 N -2.482435 0.688607 1.267481 H -2.282908 0.510681 2.242339 C -3.822462 0.328759 0.851194 H -3.909315 -0.729004 0.617336 H -4.505383 0.454312 1.657672 H -4.161320 0.956002 0.055318 NMA-30water-NPT-pos-1_01168 FINAL SINGLE POINT ENERGY -248.233333548309 Magnitude (Debye) : 4.00432 C -0.096240 0.793451 1.299113 H 0.759870 0.761929 0.677021 H 0.075877 -0.029481 2.018902 H -0.209621 1.820513 1.786829 C -1.393659 0.507715 0.494916 O -1.447419 0.224885 -0.700604 N -2.481075 0.684452 1.266294 H -2.269433 0.526491 2.247086 C -3.819326 0.336725 0.855181 H -3.888685 -0.719365 0.608571 H -4.507113 0.481155 1.666344 H -4.170297 0.962816 0.052083 NMA-30water-NPT-pos-1_01169 FINAL SINGLE POINT ENERGY -248.232435215873 Magnitude (Debye) : 3.97173 C -0.092618 0.795332 1.295630 H 0.739624 0.763466 0.658346 H 0.049505 -0.033485 2.012727 H -0.188062 1.848900 1.765125 C -1.392031 0.507916 0.492389 O -1.454009 0.226504 -0.700156 N -2.479337 0.680202 1.265495 H -2.258529 0.543034 2.250118 C -3.816285 0.344299 0.859060 H -3.867039 -0.710642 0.596217 H -4.510439 0.510441 1.681349 H -4.178594 0.971140 0.043164 NMA-30water-NPT-pos-1_01170 FINAL SINGLE POINT ENERGY -248.232400617233 Magnitude (Debye) : 3.94937 C -0.090349 0.797757 1.292665 H 0.730510 0.766670 0.629586 H 0.020571 -0.030725 2.007511 H -0.164729 1.859159 1.739078 C -1.390405 0.508119 0.489936 O -1.460322 0.228275 -0.699646 N -2.477072 0.675970 1.265197 H -2.250928 0.560326 2.250372 C -3.813714 0.351665 0.862791 H -3.846144 -0.702329 0.581542 H -4.512245 0.540045 1.698479 H -4.184377 0.979008 0.031936 NMA-30water-NPT-pos-1_01171 FINAL SINGLE POINT ENERGY -248.232826252465 Magnitude (Debye) : 3.94149 C -0.089328 0.800790 1.289840 H 0.731008 0.770299 0.593293 H -0.008951 -0.021639 2.003986 H -0.140606 1.851547 1.709838 C -1.388884 0.508435 0.487722 O -1.466337 0.230137 -0.699213 N -2.474186 0.671866 1.265411 H -2.246876 0.578186 2.248147 C -3.811933 0.358985 0.866315 H -3.827721 -0.693667 0.565982 H -4.509721 0.567810 1.713568 H -4.186029 0.984673 0.021796 NMA-30water-NPT-pos-1_01172 FINAL SINGLE POINT ENERGY -248.232372505282 Magnitude (Debye) : 3.94956 C -0.089134 0.804261 1.286410 H 0.736061 0.773132 0.555081 H -0.037012 -0.007632 2.003123 H -0.116863 1.830157 1.679776 C -1.387556 0.508962 0.485891 O -1.472046 0.232030 -0.698994 N -2.470645 0.667993 1.266052 H -2.246117 0.596314 2.245051 C -3.811108 0.366349 0.869553 H -3.813306 -0.683941 0.550980 H -4.501259 0.591904 1.723641 H -4.182536 0.987214 0.015238 NMA-30water-NPT-pos-1_01173 FINAL SINGLE POINT ENERGY -248.230413466642 Magnitude (Debye) : 3.97263 C -0.089300 0.807705 1.281507 H 0.740242 0.773992 0.521063 H -0.061741 0.009345 2.005880 H -0.094644 1.803167 1.652400 C -1.386491 0.509781 0.484563 O -1.477449 0.233903 -0.699109 N -2.466472 0.664429 1.266976 H -2.248023 0.614424 2.243422 C -3.811208 0.373762 0.872411 H -3.804134 -0.672766 0.537842 H -4.486788 0.611068 1.727445 H -4.173653 0.986768 0.013395 NMA-30water-NPT-pos-1_01174 FINAL SINGLE POINT ENERGY -248.228104283245 Magnitude (Debye) : 4.00826 C -0.089485 0.810379 1.274365 H 0.739763 0.771823 0.495923 H -0.081635 0.027414 2.012812 H -0.074790 1.781958 1.631907 C -1.385739 0.510951 0.483823 O -1.482547 0.235720 -0.699652 N -2.461724 0.661218 1.268050 H -2.251853 0.632343 2.245306 C -3.812007 0.381151 0.874789 H -3.801054 -0.660288 0.527612 H -4.467787 0.624767 1.725605 H -4.159907 0.984537 0.015894 NMA-30water-NPT-pos-1_01175 FINAL SINGLE POINT ENERGY -248.227856021397 Magnitude (Debye) : 4.05352 C -0.089529 0.811553 1.264536 H 0.733061 0.765794 0.482158 H -0.095634 0.045372 2.023708 H -0.057669 1.776939 1.621677 C -1.385331 0.512508 0.483707 O -1.487342 0.237462 -0.700681 N -2.456483 0.658370 1.269225 H -2.257004 0.650035 2.251393 C -3.813116 0.388377 0.876587 H -3.804483 -0.647233 0.520991 H -4.447110 0.633257 1.720547 H -4.142491 0.982607 0.020980 NMA-30water-NPT-pos-1_01176 FINAL SINGLE POINT ENERGY -248.230023403948 Magnitude (Debye) : 4.10549 C -0.089435 0.811040 1.252109 H 0.720782 0.755384 0.479939 H -0.103122 0.062994 2.037455 H -0.043418 1.790926 1.622012 C -1.385278 0.514463 0.484188 O -1.491842 0.239120 -0.702212 N -2.450854 0.655865 1.270584 H -2.263104 0.667523 2.260574 C -3.814052 0.395265 0.877707 H -3.814416 -0.634792 0.518285 H -4.428495 0.637509 1.716023 H -4.123023 0.983562 0.025976 NMA-30water-NPT-pos-1_01177 FINAL SINGLE POINT ENERGY -248.232210199368 Magnitude (Debye) : 4.16176 C -0.089324 0.809367 1.237759 H 0.705720 0.740397 0.487093 H -0.103917 0.080893 2.052179 H -0.032368 1.817201 1.629447 C -1.385575 0.516802 0.485164 O -1.496053 0.240696 -0.704214 N -2.444975 0.653664 1.272300 H -2.269896 0.684783 2.270452 C -3.814349 0.401663 0.878075 H -3.830463 -0.624345 0.519419 H -4.415587 0.638896 1.715922 H -4.103163 0.989806 0.028190 NMA-30water-NPT-pos-1_01178 FINAL SINGLE POINT ENERGY -248.232804026775 Magnitude (Debye) : 4.22054 C -0.089432 0.807376 1.222539 H 0.692664 0.720876 0.499234 H -0.098269 0.100025 2.065663 H -0.025008 1.844962 1.638672 C -1.386198 0.519484 0.486457 O -1.499986 0.242195 -0.706612 N -2.439037 0.651721 1.274572 H -2.277049 0.701709 2.278471 C -3.813710 0.407522 0.877688 H -3.851919 -0.617051 0.524006 H -4.410593 0.638662 1.722459 H -4.084185 1.002713 0.026113 NMA-30water-NPT-pos-1_01179 FINAL SINGLE POINT ENERGY -248.232467121247 Magnitude (Debye) : 4.27985 C -0.090074 0.805799 1.207582 H 0.687528 0.696964 0.510645 H -0.086857 0.121109 2.075869 H -0.021647 1.865055 1.644713 C -1.387101 0.522443 0.487830 O -1.503656 0.243624 -0.709298 N -2.433273 0.649978 1.277541 H -2.284035 0.718138 2.282955 C -3.812095 0.412936 0.876645 H -3.877827 -0.613393 0.531491 H -4.413328 0.637507 1.734789 H -4.066723 1.022007 0.020264 NMA-30water-NPT-pos-1_01180 FINAL SINGLE POINT ENERGY -248.232664134581 Magnitude (Debye) : 4.33738 C -0.091469 0.805113 1.193783 H 0.694971 0.668946 0.516536 H -0.070735 0.144211 2.081432 H -0.022211 1.872056 1.643902 C -1.388220 0.525589 0.489007 O -1.507076 0.244991 -0.712138 N -2.427937 0.648369 1.281240 H -2.290122 0.733911 2.283689 C -3.809689 0.418101 0.875126 H -3.906986 -0.612864 0.541273 H -4.421449 0.635638 1.749303 H -4.050850 1.045794 0.013027 NMA-30water-NPT-pos-1_01181 FINAL SINGLE POINT ENERGY -248.233747233036 Magnitude (Debye) : 4.39148 C -0.093503 0.805518 1.181535 H 0.715323 0.637669 0.515699 H -0.051219 0.168575 2.081969 H -0.026233 1.864296 1.634062 C -1.389486 0.528816 0.489713 O -1.510265 0.246300 -0.715002 N -2.423272 0.646817 1.285580 H -2.294480 0.748950 2.281963 C -3.806791 0.423218 0.873329 H -3.937946 -0.613975 0.552775 H -4.431638 0.633154 1.761351 H -4.036371 1.071247 0.007606 NMA-30water-NPT-pos-1_01182 FINAL SINGLE POINT ENERGY -248.234513712091 Magnitude (Debye) : 4.44116 C -0.095663 0.806912 1.170689 H 0.743796 0.604949 0.510862 H -0.029738 0.192694 2.078149 H -0.032903 1.843626 1.614554 C -1.390840 0.532009 0.489718 O -1.513239 0.247561 -0.717773 N -2.419474 0.645240 1.290373 H -2.296327 0.763301 2.280095 C -3.803707 0.428422 0.871428 H -3.969024 -0.614647 0.565391 H -4.440814 0.630377 1.767012 H -4.023104 1.095489 0.006818 NMA-30water-NPT-pos-1_01183 FINAL SINGLE POINT ENERGY -248.233784327850 Magnitude (Debye) : 4.48409 C -0.097265 0.808879 1.160751 H 0.773055 0.573346 0.506304 H -0.007712 0.214599 2.071487 H -0.041122 1.815490 1.586409 C -1.392249 0.535050 0.488867 O -1.516020 0.248779 -0.720370 N -2.416659 0.643555 1.295391 H -2.295080 0.777082 2.280470 C -3.800672 0.433756 0.869565 H -3.998395 -0.612838 0.578399 H -4.446853 0.627968 1.764101 H -4.011019 1.116280 0.012288 NMA-30water-NPT-pos-1_01184 FINAL SINGLE POINT ENERGY -248.231595512806 Magnitude (Debye) : 4.51553 C -0.097715 0.810698 1.151108 H 0.796373 0.545469 0.505410 H 0.013540 0.232342 2.063899 H -0.049571 1.788977 1.552430 C -1.393713 0.537827 0.487112 O -1.518631 0.249961 -0.722756 N -2.414851 0.641691 1.300447 H -2.290488 0.790353 2.284426 C -3.797826 0.439192 0.867854 H -4.024281 -0.607139 0.590889 H -4.448911 0.626895 1.752518 H -4.000279 1.132436 0.024090 NMA-30water-NPT-pos-1_01185 FINAL SINGLE POINT ENERGY -248.229581047489 Magnitude (Debye) : 4.52966 C -0.096642 0.811457 1.141216 H 0.809319 0.523373 0.509670 H 0.032821 0.244594 2.057102 H -0.056898 1.775394 1.516607 C -1.395260 0.540242 0.484511 O -1.521098 0.251106 -0.724941 N -2.413980 0.639603 1.305451 H -2.282703 0.802980 2.291571 C -3.795203 0.444653 0.866386 H -4.045163 -0.597181 0.601762 H -4.447523 0.628336 1.734240 H -3.991214 1.144007 0.040700 NMA-30water-NPT-pos-1_01186 FINAL SINGLE POINT ENERGY -248.229881080609 Magnitude (Debye) : 4.52164 C -0.093907 0.810439 1.130803 H 0.810229 0.508231 0.518621 H 0.049018 0.251160 2.052078 H -0.062049 1.783439 1.482147 C -1.396942 0.542224 0.481210 O -1.523450 0.252204 -0.726964 N -2.413898 0.637276 1.310405 H -2.272260 0.814602 2.299973 C -3.792730 0.450040 0.865231 H -4.059972 -0.583755 0.609801 H -4.444494 0.633553 1.713006 H -3.984259 1.152252 0.059209 NMA-30water-NPT-pos-1_01187 FINAL SINGLE POINT ENERGY -248.231981010891 Magnitude (Debye) : 4.48935 C -0.089593 0.807632 1.120065 H 0.800301 0.500157 0.530014 H 0.061102 0.253114 2.048888 H -0.064502 1.812965 1.449283 C -1.398812 0.543730 0.477419 O -1.525717 0.253235 -0.728881 N -2.414412 0.634722 1.315352 H -2.259963 0.824727 2.307090 C -3.790257 0.455262 0.864442 H -4.068221 -0.568666 0.613815 H -4.442454 0.643690 1.693544 H -3.979827 1.159300 0.075863 NMA-30water-NPT-pos-1_01188 FINAL SINGLE POINT ENERGY -248.233265568234 Magnitude (Debye) : 4.43506 C -0.084029 0.803792 1.109585 H 0.783634 0.498066 0.539984 H 0.068218 0.252464 2.046868 H -0.064137 1.854687 1.415738 C -1.400906 0.544749 0.473379 O -1.527930 0.254172 -0.730750 N -2.415306 0.631964 1.320306 H -2.246716 0.832897 2.310830 C -3.787638 0.460282 0.864076 H -4.070013 -0.554285 0.612834 H -4.443890 0.659458 1.680148 H -3.978119 1.167388 0.087074 NMA-30water-NPT-pos-1_01189 FINAL SINGLE POINT ENERGY -248.232924978273 Magnitude (Debye) : 4.36626 C -0.077799 0.799968 1.100061 H 0.766851 0.499696 0.543439 H 0.069848 0.251521 2.045059 H -0.060962 1.896350 1.379174 C -1.403226 0.545290 0.469329 O -1.530113 0.254985 -0.732618 N -2.416365 0.629027 1.325200 H -2.233346 0.838844 2.310286 C -3.784829 0.465184 0.864211 H -4.065920 -0.542846 0.606327 H -4.449872 0.680739 1.674962 H -3.978903 1.177812 0.090646 NMA-30water-NPT-pos-1_01190 FINAL SINGLE POINT ENERGY -248.232515015221 Magnitude (Debye) : 4.29395 C -0.071603 0.797074 1.092050 H 0.757268 0.502178 0.535304 H 0.065990 0.252325 2.042608 H -0.055017 1.927976 1.338630 C -1.405739 0.545368 0.465490 O -1.532289 0.255644 -0.734523 N -2.417399 0.625928 1.329875 H -2.220483 0.842603 2.306021 C -3.781976 0.470183 0.864937 H -4.056771 -0.535668 0.594386 H -4.459329 0.706346 1.677099 H -3.981396 1.190186 0.086605 NMA-30water-NPT-pos-1_01191 FINAL SINGLE POINT ENERGY -248.233578199876 Magnitude (Debye) : 4.22986 C -0.065952 0.795674 1.085760 H 0.759183 0.503353 0.512916 H 0.057250 0.256283 2.039047 H -0.046386 1.943541 1.294530 C -1.408383 0.545004 0.462046 O -1.534478 0.256127 -0.736493 N -2.418253 0.622677 1.334095 H -2.208525 0.844535 2.299908 C -3.779390 0.475564 0.866311 H -4.043436 -0.532603 0.577820 H -4.469534 0.734155 1.683326 H -3.984375 1.202588 0.077007 NMA-30water-NPT-pos-1_01192 FINAL SINGLE POINT ENERGY -248.235536443293 Magnitude (Debye) : 4.18374 C -0.060899 0.795911 1.080903 H 0.770871 0.502857 0.478092 H 0.044819 0.264013 2.034450 H -0.035209 1.940924 1.248245 C -1.411076 0.544217 0.459144 O -1.536699 0.256414 -0.738549 N -2.418808 0.619276 1.337598 H -2.197668 0.845237 2.294511 C -3.777418 0.481566 0.868304 H -4.026719 -0.532050 0.558089 H -4.477344 0.761602 1.689691 H -3.986449 1.212474 0.064926 NMA-30water-NPT-pos-1_01193 FINAL SINGLE POINT ENERGY -248.236685793422 Magnitude (Debye) : 4.16092 C -0.056128 0.797558 1.076774 H 0.785873 0.501716 0.436470 H 0.030318 0.275359 2.029482 H -0.021673 1.921742 1.201711 C -1.413720 0.543024 0.456891 O -1.538964 0.256488 -0.740701 N -2.418964 0.615735 1.340162 H -2.188045 0.845329 2.292093 C -3.776326 0.488303 0.870791 H -4.007403 -0.531547 0.537073 H -4.480324 0.786256 1.692943 H -3.986367 1.217697 0.053339 NMA-30water-NPT-pos-1_01194 FINAL SINGLE POINT ENERGY -248.236022473431 Magnitude (Debye) : 4.16069 C -0.051266 0.800100 1.072518 H 0.796980 0.501044 0.394822 H 0.015542 0.289569 2.025275 H -0.005970 1.891535 1.157131 C -1.416209 0.541443 0.455351 O -1.541282 0.256337 -0.742948 N -2.418628 0.612088 1.341685 H -2.179925 0.845193 2.293621 C -3.776222 0.495745 0.873574 H -3.986391 -0.528627 0.516773 H -4.477370 0.806243 1.691309 H -3.983250 1.217170 0.044371 NMA-30water-NPT-pos-1_01195 FINAL SINGLE POINT ENERGY -248.233678008343 Magnitude (Debye) : 4.17699 C -0.046102 0.802764 1.067371 H 0.799004 0.501209 0.358837 H 0.002215 0.305632 2.023044 H 0.011802 1.859872 1.116623 C -1.418431 0.539491 0.454536 O -1.543664 0.255954 -0.745267 N -2.417721 0.608400 1.342227 H -2.173811 0.844832 2.298365 C -3.777041 0.503746 0.876417 H -3.964807 -0.521564 0.499001 H -4.468927 0.820512 1.684772 H -3.976693 1.211132 0.038939 NMA-30water-NPT-pos-1_01196 FINAL SINGLE POINT ENERGY -248.231159639367 Magnitude (Debye) : 4.20130 C -0.040636 0.804633 1.060826 H 0.789576 0.501687 0.332195 H -0.008178 0.322673 2.023573 H 0.031708 1.838804 1.081760 C -1.420277 0.537195 0.454400 O -1.546126 0.255339 -0.747611 N -2.416194 0.604763 1.341979 H -2.170347 0.843938 2.304316 C -3.778551 0.512073 0.879069 H -3.944013 -0.509833 0.485133 H -4.456989 0.828957 1.675090 H -3.966798 1.201134 0.036658 NMA-30water-NPT-pos-1_01197 FINAL SINGLE POINT ENERGY -248.230504692237 Magnitude (Debye) : 4.22633 C -0.035059 0.805021 1.052709 H 0.769052 0.501220 0.316330 H -0.014471 0.340266 2.026797 H 0.053793 1.837743 1.053238 C -1.421640 0.534585 0.454833 O -1.548684 0.254500 -0.749909 N -2.414038 0.601273 1.341197 H -2.170065 0.842107 2.309146 C -3.780372 0.520441 0.881293 H -3.925508 -0.494251 0.475951 H -4.444821 0.832398 1.665516 H -3.954100 1.189798 0.035983 NMA-30water-NPT-pos-1_01198 FINAL SINGLE POINT ENERGY -248.231423094014 Magnitude (Debye) : 4.24870 C -0.029680 0.803974 1.043164 H 0.740313 0.498003 0.310318 H -0.015832 0.358513 2.031716 H 0.077549 1.857175 1.031050 C -1.422407 0.531703 0.455671 O -1.551344 0.253445 -0.752063 N -2.411289 0.598014 1.340114 H -2.173138 0.839055 2.311122 C -3.782026 0.528566 0.882893 H -3.910772 -0.476852 0.471570 H -4.436209 0.832300 1.659997 H -3.939416 1.180307 0.034675 NMA-30water-NPT-pos-1_01199 FINAL SINGLE POINT ENERGY -248.231706193601 Magnitude (Debye) : 4.26898 C -0.024887 0.802284 1.032615 H 0.708586 0.489792 0.310778 H -0.011774 0.377844 2.036677 H 0.101636 1.888541 1.014896 C -1.422475 0.528600 0.456708 O -1.554102 0.252180 -0.753964 N -2.408040 0.595039 1.338899 H -2.179259 0.834766 2.309692 C -3.783072 0.536251 0.883771 H -3.901119 -0.460487 0.471492 H -4.434157 0.830170 1.661651 H -3.923665 1.175613 0.030655 NMA-30water-NPT-pos-1_01200 FINAL SINGLE POINT ENERGY -248.230710109238 Magnitude (Debye) : 4.28897 C -0.021125 0.801013 1.021697 H 0.680791 0.474070 0.312257 H -0.002176 0.398676 2.039876 H 0.124338 1.920342 1.004219 C -1.421763 0.525336 0.457729 O -1.556957 0.250708 -0.755506 N -2.404445 0.592371 1.337634 H -2.187660 0.829553 2.305661 C -3.783270 0.543464 0.883969 H -3.897568 -0.448097 0.474817 H -4.439460 0.826890 1.671087 H -3.907702 1.177552 0.023041 NMA-30water-NPT-pos-1_01201 FINAL SINGLE POINT ENERGY -248.230062743155 Magnitude (Debye) : 4.30925 C -0.018777 0.801049 1.011064 H 0.663483 0.448671 0.309105 H 0.012718 0.421100 2.039876 H 0.144181 1.943177 0.998051 C -1.420225 0.521972 0.458530 O -1.559902 0.249028 -0.756596 N -2.400702 0.590003 1.336325 H -2.197228 0.824007 2.300936 C -3.782628 0.550324 0.883644 H -3.900702 -0.441752 0.480582 H -4.450239 0.822514 1.685841 H -3.892218 1.186273 0.012789 NMA-30water-NPT-pos-1_01202 FINAL SINGLE POINT ENERGY -248.231072253977 Magnitude (Debye) : 4.32982 C -0.017913 0.802875 1.001081 H 0.659522 0.413197 0.298878 H 0.032339 0.444709 2.036003 H 0.160242 1.951347 0.995013 C -1.417846 0.518562 0.458936 O -1.562927 0.247133 -0.757158 N -2.397014 0.587903 1.334928 H -2.206736 0.818826 2.297827 C -3.781327 0.556986 0.882958 H -3.910552 -0.441780 0.488108 H -4.462890 0.816699 1.701550 H -3.877755 1.200336 0.002428 NMA-30water-NPT-pos-1_01203 FINAL SINGLE POINT ENERGY -248.232943612490 Magnitude (Debye) : 4.35107 C -0.018166 0.806466 0.991634 H 0.666374 0.370202 0.284261 H 0.055858 0.468597 2.028496 H 0.172205 1.942883 0.993429 C -1.414649 0.515155 0.458815 O -1.566012 0.245014 -0.757141 N -2.393561 0.586036 1.333422 H -2.215109 0.814564 2.298061 C -3.779597 0.563517 0.882004 H -3.926548 -0.446522 0.497119 H -4.473602 0.809285 1.713805 H -3.864788 1.217392 -0.004928 NMA-30water-NPT-pos-1_01204 FINAL SINGLE POINT ENERGY -248.234095717737 Magnitude (Debye) : 4.37177 C -0.018909 0.811344 0.982307 H 0.678147 0.324592 0.271018 H 0.082252 0.491493 2.018396 H 0.180383 1.919517 0.991481 C -1.410697 0.511787 0.458083 O -1.569135 0.242657 -0.756517 N -2.390475 0.584375 1.331865 H -2.221630 0.811420 2.301931 C -3.777647 0.569847 0.880795 H -3.947552 -0.452899 0.507582 H -4.479481 0.800617 1.719500 H -3.853773 1.234995 -0.006656 NMA-30water-NPT-pos-1_01205 FINAL SINGLE POINT ENERGY -248.233697844416 Magnitude (Debye) : 4.38678 C -0.019544 0.816684 0.972690 H 0.688898 0.281770 0.264535 H 0.110343 0.512004 2.007171 H 0.185808 1.886932 0.987353 C -1.406108 0.508487 0.456709 O -1.572276 0.240052 -0.755285 N -2.387841 0.582910 1.330409 H -2.225978 0.809188 2.308091 C -3.775628 0.575804 0.879314 H -3.972002 -0.457464 0.519375 H -4.479079 0.791586 1.717430 H -3.845158 1.251235 -0.001347 NMA-30water-NPT-pos-1_01206 FINAL SINGLE POINT ENERGY -248.232000976638 Magnitude (Debye) : 4.38836 C -0.019671 0.821413 0.962557 H 0.694463 0.246174 0.267974 H 0.138818 0.528909 1.996196 H 0.190323 1.854786 0.979406 C -1.401044 0.505275 0.454720 O -1.575416 0.237189 -0.753476 N -2.385683 0.581641 1.329257 H -2.228124 0.807403 2.314182 C -3.773605 0.581166 0.877540 H -3.998104 -0.457402 0.532036 H -4.472530 0.783542 1.708416 H -3.839344 1.265121 0.010887 NMA-30water-NPT-pos-1_01207 FINAL SINGLE POINT ENERGY -248.230679494851 Magnitude (Debye) : 4.37017 C -0.019098 0.824379 0.951906 H 0.692876 0.220615 0.281983 H 0.166248 0.541464 1.986306 H 0.196329 1.834859 0.966326 C -1.395707 0.502167 0.452199 O -1.578532 0.234054 -0.751151 N -2.383971 0.580556 1.328569 H -2.228179 0.805581 2.317844 C -3.771534 0.585708 0.875470 H -4.024055 -0.451178 0.544650 H -4.461467 0.778145 1.695184 H -3.836622 1.276735 0.028402 NMA-30water-NPT-pos-1_01208 FINAL SINGLE POINT ENERGY -248.231644202146 Magnitude (Debye) : 4.33031 C -0.017760 0.824813 0.940956 H 0.684348 0.206020 0.304904 H 0.191116 0.549637 1.977618 H 0.205685 1.835586 0.947189 C -1.390327 0.499182 0.449280 O -1.581604 0.230634 -0.748405 N -2.382628 0.579623 1.328414 H -2.226298 0.803440 2.317620 C -3.769277 0.589247 0.873127 H -4.048292 -0.438818 0.555906 H -4.448686 0.777164 1.681918 H -3.837143 1.287182 0.048302 NMA-30water-NPT-pos-1_01209 FINAL SINGLE POINT ENERGY -248.233896283292 Magnitude (Debye) : 4.27153 C -0.015616 0.822844 0.930121 H 0.671293 0.201190 0.332952 H 0.211913 0.554178 1.969694 H 0.218286 1.856018 0.921500 C -1.385147 0.496352 0.446144 O -1.584625 0.226908 -0.745362 N -2.381563 0.578791 1.328741 H -2.222619 0.801029 2.313445 C -3.766668 0.591693 0.870588 H -4.069713 -0.421877 0.564247 H -4.437333 0.782159 1.673228 H -3.840900 1.298224 0.067092 NMA-30water-NPT-pos-1_01210 FINAL SINGLE POINT ENERGY -248.234687012002 Magnitude (Debye) : 4.20035 C -0.012670 0.819477 0.919938 H 0.658376 0.202576 0.360437 H 0.227287 0.556425 1.961947 H 0.232057 1.886557 0.889420 C -1.380401 0.493721 0.442999 O -1.587598 0.222849 -0.742172 N -2.380677 0.577985 1.329383 H -2.217234 0.798747 2.306671 C -3.763612 0.593116 0.868012 H -4.087821 -0.403088 0.568120 H -4.429570 0.794055 1.672454 H -3.847675 1.311524 0.081701 NMA-30water-NPT-pos-1_01211 FINAL SINGLE POINT ENERGY -248.233621477505 Magnitude (Debye) : 4.12598 C -0.009071 0.816035 0.910949 H 0.651892 0.204689 0.380608 H 0.236227 0.557947 1.954040 H 0.244381 1.915445 0.851900 C -1.376277 0.491335 0.440054 O -1.590533 0.218430 -0.738991 N -2.379873 0.577122 1.330100 H -2.210200 0.797254 2.299625 C -3.760163 0.593793 0.865651 H -4.102682 -0.385678 0.566260 H -4.425424 0.812709 1.680132 H -3.856982 1.327696 0.090571 NMA-30water-NPT-pos-1_01212 FINAL SINGLE POINT ENERGY -248.232952778846 Magnitude (Debye) : 4.05835 C -0.005047 0.813624 0.903517 H 0.657454 0.202175 0.387816 H 0.238255 0.560192 1.946117 H 0.253244 1.933580 0.810494 C -1.372904 0.489224 0.437491 O -1.593438 0.213629 -0.735967 N -2.379059 0.576128 1.330648 H -2.201634 0.797254 2.294723 C -3.756541 0.594189 0.863799 H -4.114675 -0.372364 0.558017 H -4.422791 0.836770 1.693804 H -3.868008 1.345752 0.094130 NMA-30water-NPT-pos-1_01213 FINAL SINGLE POINT ENERGY -248.234163858231 Magnitude (Debye) : 4.00567 C -0.000642 0.812758 0.897617 H 0.676395 0.193158 0.380389 H 0.233547 0.564240 1.938785 H 0.257584 1.935826 0.767012 C -1.370344 0.487395 0.435438 O -1.596325 0.208434 -0.733228 N -2.378143 0.574952 1.330867 H -2.191869 0.799229 2.293379 C -3.753065 0.594816 0.862694 H -4.124079 -0.364365 0.543608 H -4.418623 0.863951 1.709336 H -3.879643 1.363373 0.094320 NMA-30water-NPT-pos-1_01214 FINAL SINGLE POINT ENERGY -248.236121887296 Magnitude (Debye) : 3.97178 C 0.004395 0.813287 0.892809 H 0.704439 0.180485 0.361489 H 0.222946 0.570709 1.932942 H 0.257246 1.920869 0.723216 C -1.368595 0.485825 0.433958 O -1.599201 0.202844 -0.730871 N -2.377037 0.573587 1.330740 H -2.181565 0.803237 2.295283 C -3.750071 0.596086 0.862456 H -4.130735 -0.360937 0.524207 H -4.410299 0.891563 1.722599 H -3.890621 1.377821 0.093561 NMA-30water-NPT-pos-1_01215 FINAL SINGLE POINT ENERGY -248.237171839686 Magnitude (Debye) : 3.95504 C 0.010413 0.814605 0.888460 H 0.734406 0.169241 0.336923 H 0.207818 0.579826 1.929509 H 0.252911 1.891021 0.680528 C -1.367606 0.484458 0.433046 O -1.602068 0.196875 -0.728957 N -2.375648 0.572068 1.330376 H -2.171664 0.808898 2.298579 C -3.747820 0.598216 0.863076 H -4.134028 -0.359784 0.501767 H -4.396421 0.917048 1.730627 H -3.899702 1.386883 0.093813 NMA-30water-NPT-pos-1_01216 FINAL SINGLE POINT ENERGY -248.236736715983 Magnitude (Debye) : 3.94987 C 0.017597 0.815889 0.884008 H 0.759655 0.163697 0.312496 H 0.189821 0.591599 1.929091 H 0.246067 1.852269 0.639687 C -1.367285 0.483215 0.432639 O -1.604916 0.190552 -0.727511 N -2.373883 0.570455 1.329940 H -2.163186 0.815576 2.300799 C -3.746436 0.601228 0.864442 H -4.133191 -0.358070 0.478639 H -4.377071 0.938380 1.732149 H -3.905834 1.389484 0.096042 NMA-30water-NPT-pos-1_01217 FINAL SINGLE POINT ENERGY -248.235214773207 Magnitude (Debye) : 3.94980 C 0.025872 0.816210 0.879140 H 0.775750 0.165990 0.292672 H 0.170657 0.606014 1.931635 H 0.238871 1.813992 0.600381 C -1.367512 0.481997 0.432630 O -1.607731 0.183910 -0.726523 N -2.371673 0.568812 1.329578 H -2.156965 0.822642 2.299951 C -3.745872 0.604995 0.866374 H -4.127718 -0.353448 0.457128 H -4.353799 0.954345 1.727793 H -3.908290 1.385954 0.100043 NMA-30water-NPT-pos-1_01218 FINAL SINGLE POINT ENERGY -248.233900989139 Magnitude (Debye) : 3.95005 C 0.034944 0.814708 0.873824 H 0.780778 0.176032 0.280193 H 0.151921 0.623154 1.936263 H 0.233600 1.786876 0.561330 C -1.368149 0.480702 0.432884 O -1.610508 0.176993 -0.725963 N -2.368999 0.567200 1.329368 H -2.153458 0.829709 2.295273 C -3.745927 0.609287 0.868651 H -4.117663 -0.344741 0.439132 H -4.329476 0.964708 1.720052 H -3.906741 1.377994 0.104512 NMA-30water-NPT-pos-1_01219 FINAL SINGLE POINT ENERGY -248.233886501417 Magnitude (Debye) : 3.94920 C 0.044399 0.810976 0.868213 H 0.775308 0.191749 0.275964 H 0.135061 0.643201 1.941435 H 0.231559 1.778085 0.521538 C -1.369047 0.479231 0.433247 O -1.613248 0.169847 -0.725782 N -2.365901 0.565660 1.329305 H -2.152653 0.836767 2.287476 C -3.746259 0.613827 0.871039 H -4.103736 -0.332223 0.425887 H -4.307884 0.970195 1.712911 H -3.901244 1.368347 0.107365 NMA-30water-NPT-pos-1_01220 FINAL SINGLE POINT ENERGY -248.234099848685 Magnitude (Debye) : 3.94963 C 0.053779 0.805408 0.862463 H 0.762411 0.209259 0.278871 H 0.121357 0.666323 1.945365 H 0.232318 1.786875 0.482105 C -1.370044 0.477499 0.433557 O -1.615956 0.162521 -0.725917 N -2.362465 0.564214 1.329308 H -2.154089 0.844191 2.278511 C -3.746452 0.618365 0.873328 H -4.087234 -0.317590 0.417831 H -4.292868 0.972147 1.710766 H -3.892144 1.360107 0.106404 NMA-30water-NPT-pos-1_01221 FINAL SINGLE POINT ENERGY -248.232883700392 Magnitude (Debye) : 3.95568 C 0.062540 0.799091 0.856696 H 0.747604 0.223105 0.285659 H 0.111889 0.692526 1.946497 H 0.234255 1.805813 0.446352 C -1.370974 0.475437 0.433644 O -1.618635 0.155061 -0.726291 N -2.358807 0.562868 1.329272 H -2.156998 0.852606 2.270912 C -3.746129 0.622795 0.875404 H -4.069855 -0.303633 0.414610 H -4.287075 0.971778 1.716579 H -3.879928 1.355753 0.100242 NMA-30water-NPT-pos-1_01222 FINAL SINGLE POINT ENERGY -248.230755545281 Magnitude (Debye) : 3.96973 C 0.070047 0.793330 0.851067 H 0.737908 0.227101 0.291554 H 0.107483 0.721518 1.943888 H 0.235738 1.825779 0.418036 C -1.371678 0.472988 0.433352 O -1.621286 0.147510 -0.726824 N -2.355052 0.561636 1.329130 H -2.160545 0.862590 2.266770 C -3.745069 0.627227 0.877303 H -4.053394 -0.293546 0.415290 H -4.290878 0.969445 1.730175 H -3.865110 1.356284 0.089139 NMA-30water-NPT-pos-1_01223 FINAL SINGLE POINT ENERGY -248.229886720152 Magnitude (Debye) : 3.99014 C 0.075759 0.789169 0.845686 H 0.739028 0.216614 0.292539 H 0.108674 0.752660 1.937437 H 0.235799 1.839492 0.399764 C -1.372014 0.470111 0.432544 O -1.623905 0.139906 -0.727440 N -2.351318 0.560557 1.328929 H -2.164077 0.874319 2.266738 C -3.743253 0.631928 0.879177 H -4.039357 -0.289873 0.418810 H -4.302321 0.964579 1.748112 H -3.848244 1.360965 0.075145 NMA-30water-NPT-pos-1_01224 FINAL SINGLE POINT ENERGY -248.231040182271 Magnitude (Debye) : 4.01327 C 0.079536 0.787068 0.840407 H 0.751743 0.191473 0.288399 H 0.115692 0.784991 1.927917 H 0.234209 1.842544 0.392438 C -1.371869 0.466769 0.431117 O -1.626480 0.132284 -0.728076 N -2.347687 0.559710 1.328835 H -2.167212 0.887368 2.269673 C -3.740796 0.637146 0.881171 H -4.028577 -0.293432 0.424509 H -4.318120 0.956298 1.765313 H -3.829987 1.367825 0.061410 NMA-30water-NPT-pos-1_01225 FINAL SINGLE POINT ENERGY -248.232689312452 Magnitude (Debye) : 4.03584 C 0.081688 0.786838 0.834808 H 0.771390 0.156459 0.283077 H 0.128449 0.817318 1.916763 H 0.231353 1.833477 0.395242 C -1.371168 0.462933 0.429021 O -1.628987 0.124671 -0.728683 N -2.344200 0.559195 1.329079 H -2.169749 0.900809 2.273220 C -3.737855 0.642934 0.883332 H -4.021067 -0.302848 0.432386 H -4.334855 0.944095 1.777035 H -3.811151 1.374535 0.051120 NMA-30water-NPT-pos-1_01226 FINAL SINGLE POINT ENERGY -248.233559493901 Magnitude (Debye) : 4.05463 C 0.082719 0.787862 0.828470 H 0.791138 0.118602 0.281832 H 0.146511 0.848322 1.905614 H 0.228105 1.813859 0.405711 C -1.369882 0.458587 0.426267 O -1.631400 0.117087 -0.729234 N -2.340869 0.559113 1.329871 H -2.171500 0.913567 2.274917 C -3.734570 0.649117 0.885601 H -4.016197 -0.315065 0.442887 H -4.349809 0.928185 1.780141 H -3.792704 1.379177 0.046600 NMA-30water-NPT-pos-1_01227 FINAL SINGLE POINT ENERGY -248.233445890447 Magnitude (Debye) : 4.06571 C 0.083063 0.789308 0.821244 H 0.805169 0.084309 0.288594 H 0.169071 0.876643 1.895722 H 0.225755 1.788506 0.419801 C -1.368036 0.453737 0.422940 O -1.633701 0.109545 -0.729724 N -2.337694 0.559538 1.331335 H -2.172172 0.924813 2.273200 C -3.731039 0.655344 0.887870 H -4.013052 -0.326489 0.456406 H -4.361383 0.909539 1.773602 H -3.775693 1.380750 0.048809 NMA-30water-NPT-pos-1_01228 FINAL SINGLE POINT ENERGY -248.232803294719 Magnitude (Debye) : 4.06550 C 0.082994 0.790254 0.813339 H 0.809928 0.058046 0.305092 H 0.194932 0.900946 1.887504 H 0.225915 1.765237 0.432214 C -1.365708 0.448414 0.419192 O -1.635889 0.102052 -0.730171 N -2.334666 0.560495 1.333473 H -2.171317 0.934243 2.267942 C -3.727292 0.661177 0.890027 H -4.010738 -0.334111 0.472859 H -4.369274 0.889767 1.758576 H -3.761140 1.379381 0.057143 NMA-30water-NPT-pos-1_01229 FINAL SINGLE POINT ENERGY -248.232654625816 Magnitude (Debye) : 4.05295 C 0.082631 0.789870 0.805229 H 0.804235 0.042010 0.330969 H 0.222528 0.920061 1.880475 H 0.230207 1.752804 0.437498 C -1.363016 0.442677 0.415229 O -1.637973 0.094608 -0.730608 N -2.331766 0.561961 1.336157 H -2.168365 0.942197 2.260496 C -3.723281 0.666166 0.891985 H -4.008567 -0.336219 0.491482 H -4.374491 0.870925 1.738229 H -3.749926 1.376327 0.069514 NMA-30water-NPT-pos-1_01230 FINAL SINGLE POINT ENERGY -248.233642139069 Magnitude (Debye) : 4.03064 C 0.081996 0.787797 0.797434 H 0.789230 0.036006 0.364032 H 0.250010 0.933198 1.873558 H 0.239573 1.756224 0.432089 C -1.360108 0.436615 0.411281 O -1.639969 0.087205 -0.731073 N -2.328955 0.563864 1.339166 H -2.162718 0.949552 2.253219 C -3.718877 0.669916 0.893694 H -4.006131 -0.332701 0.510845 H -4.379097 0.855240 1.717166 H -3.742682 1.373681 0.082748 NMA-30water-NPT-pos-1_01231 FINAL SINGLE POINT ENERGY -248.234484376173 Magnitude (Debye) : 4.00370 C 0.081049 0.784470 0.790334 H 0.768430 0.037207 0.400477 H 0.275404 0.940156 1.865599 H 0.253624 1.772894 0.415861 C -1.357142 0.430339 0.407577 O -1.641895 0.079830 -0.731602 N -2.326171 0.566113 1.342255 H -2.153916 0.957355 2.248539 C -3.713923 0.672162 0.895153 H -4.003332 -0.325013 0.529020 H -4.385452 0.844742 1.700232 H -3.739738 1.373717 0.093431 NMA-30water-NPT-pos-1_01232 FINAL SINGLE POINT ENERGY -248.233605118995 Magnitude (Debye) : 3.97755 C 0.079666 0.780982 0.784148 H 0.747624 0.040096 0.435281 H 0.296804 0.941414 1.855895 H 0.270757 1.794237 0.391508 C -1.354287 0.423977 0.404323 O -1.643764 0.072465 -0.732220 N -2.323329 0.568636 1.345244 H -2.141850 0.966309 2.247806 C -3.708336 0.672864 0.896439 H -4.000379 -0.315833 0.543871 H -4.394964 0.840839 1.690819 H -3.741117 1.377905 0.099119 NMA-30water-NPT-pos-1_01233 FINAL SINGLE POINT ENERGY -248.231822105727 Magnitude (Debye) : 3.95634 C 0.077657 0.778574 0.778970 H 0.733629 0.037626 0.463255 H 0.312596 0.938061 1.844556 H 0.288945 1.810759 0.362659 C -1.351704 0.417655 0.401676 O -1.645577 0.065095 -0.732935 N -2.320314 0.571410 1.348064 H -2.126912 0.976368 2.250570 C -3.702194 0.672234 0.897692 H -3.997671 -0.308335 0.553463 H -4.406969 0.844012 1.689540 H -3.746520 1.386039 0.099351 NMA-30water-NPT-pos-1_01234 FINAL SINGLE POINT ENERGY -248.231256403870 Magnitude (Debye) : 3.94229 C 0.074952 0.778082 0.774722 H 0.731147 0.024640 0.480866 H 0.321667 0.931581 1.832589 H 0.306388 1.815429 0.332546 C -1.349539 0.411484 0.399735 O -1.647322 0.057712 -0.733731 N -2.316986 0.574456 1.350746 H -2.109971 0.986735 2.254793 C -3.695739 0.670666 0.899070 H -3.995575 -0.305127 0.556535 H -4.418725 0.853744 1.694305 H -3.755312 1.396120 0.095732 NMA-30water-NPT-pos-1_01235 FINAL SINGLE POINT ENERGY -248.232328019959 Magnitude (Debye) : 3.93556 C 0.071817 0.779589 0.771101 H 0.739600 0.001592 0.487613 H 0.323549 0.923586 1.821674 H 0.321800 1.804584 0.303516 C -1.347908 0.405547 0.398532 O -1.648970 0.050314 -0.734572 N -2.313207 0.577815 1.353349 H -2.092186 0.996253 2.257878 C -3.689316 0.668570 0.900678 H -3.994142 -0.307190 0.552892 H -4.426545 0.868711 1.701664 H -3.766533 1.405116 0.091026 NMA-30water-NPT-pos-1_01236 FINAL SINGLE POINT ENERGY -248.233842367907 Magnitude (Debye) : 3.93416 C 0.068805 0.782483 0.767677 H 0.753671 -0.025778 0.485518 H 0.318409 0.915560 1.813687 H 0.334495 1.777811 0.276896 C -1.346895 0.399904 0.398042 O -1.650498 0.042911 -0.735404 N -2.308869 0.581513 1.355892 H -2.074731 1.003916 2.257810 C -3.683288 0.666227 0.902539 H -3.992957 -0.313468 0.543517 H -4.427177 0.887111 1.708296 H -3.779002 1.410051 0.087953 NMA-30water-NPT-pos-1_01237 FINAL SINGLE POINT ENERGY -248.234973602531 Magnitude (Debye) : 3.93484 C 0.066464 0.785814 0.764092 H 0.766790 -0.050306 0.477547 H 0.306892 0.908701 1.810056 H 0.344462 1.737785 0.252857 C -1.346550 0.394598 0.398196 O -1.651893 0.035516 -0.736164 N -2.303927 0.585537 1.358314 H -2.058525 1.009277 2.253898 C -3.677962 0.663741 0.904611 H -3.991250 -0.321397 0.530334 H -4.418684 0.907008 1.711962 H -3.791467 1.408876 0.088305 NMA-30water-NPT-pos-1_01238 FINAL SINGLE POINT ENERGY -248.235480604836 Magnitude (Debye) : 3.93497 C 0.065120 0.788559 0.760213 H 0.773806 -0.066510 0.466545 H 0.289889 0.903878 1.811161 H 0.352502 1.690194 0.230156 C -1.346881 0.389661 0.398894 O -1.653155 0.028145 -0.736787 N -2.298405 0.589825 1.360459 H -2.044073 1.012622 2.246993 C -3.673527 0.661070 0.906812 H -3.988195 -0.328025 0.515741 H -4.400817 0.926641 1.711927 H -3.802767 1.400927 0.092529 NMA-30water-NPT-pos-1_01239 FINAL SINGLE POINT ENERGY -248.235392331562 Magnitude (Debye) : 3.93396 C 0.064824 0.789744 0.756191 H 0.771818 -0.071627 0.454877 H 0.268383 0.901686 1.816027 H 0.360239 1.643157 0.206058 C -1.347853 0.385121 0.400013 O -1.654301 0.020815 -0.737208 N -2.292385 0.594271 1.362100 H -2.031428 1.014899 2.239201 C -3.670008 0.658082 0.909057 H -3.983214 -0.331063 0.502138 H -4.375041 0.944680 1.709068 H -3.811959 1.387060 0.099651 NMA-30water-NPT-pos-1_01240 FINAL SINGLE POINT ENERGY -248.235251768943 Magnitude (Debye) : 3.93342 C 0.065393 0.788616 0.752372 H 0.760182 -0.065653 0.444310 H 0.243451 0.902538 1.822533 H 0.369601 1.605145 0.177210 C -1.349387 0.381004 0.401414 O -1.655353 0.013536 -0.737369 N -2.285989 0.598751 1.362992 H -2.020340 1.017369 2.233137 C -3.667252 0.654602 0.911272 H -3.976173 -0.329534 0.491555 H -4.344330 0.960411 1.705752 H -3.818416 1.369493 0.107448 NMA-30water-NPT-pos-1_01241 FINAL SINGLE POINT ENERGY -248.235437635718 Magnitude (Debye) : 3.93647 C 0.066533 0.784924 0.749069 H 0.740441 -0.051225 0.435893 H 0.216335 0.906748 1.828070 H 0.381518 1.581295 0.141961 C -1.351375 0.377342 0.402945 O -1.656345 0.006314 -0.737223 N -2.279355 0.603162 1.362950 H -2.010561 1.021058 2.230824 C -3.664967 0.650470 0.913409 H -3.967453 -0.324031 0.485418 H -4.312619 0.973773 1.705339 H -3.821845 1.351319 0.112971 NMA-30water-NPT-pos-1_01242 FINAL SINGLE POINT ENERGY -248.234942037883 Magnitude (Debye) : 3.94655 C 0.067926 0.779116 0.746325 H 0.716335 -0.033548 0.429755 H 0.188491 0.914545 1.830297 H 0.394815 1.570976 0.102512 C -1.353675 0.374161 0.404443 O -1.657301 -0.000854 -0.736736 N -2.272602 0.607460 1.361924 H -2.002157 1.026240 2.232703 C -3.662800 0.645622 0.915458 H -3.957907 -0.316668 0.484411 H -4.283770 0.985112 1.711097 H -3.822203 1.335589 0.113482 NMA-30water-NPT-pos-1_01243 FINAL SINGLE POINT ENERGY -248.232815995338 Magnitude (Debye) : 3.96620 C 0.069228 0.772180 0.743929 H 0.693505 -0.019953 0.424998 H 0.161520 0.926034 1.827728 H 0.406675 1.569313 0.064264 C -1.356119 0.371486 0.405734 O -1.658232 -0.007981 -0.735885 N -2.265818 0.611661 1.360010 H -1.995590 1.032284 2.237398 C -3.660442 0.640194 0.917475 H -3.948720 -0.310707 0.488472 H -4.260320 0.994631 1.724670 H -3.819532 1.324207 0.107643 NMA-30water-NPT-pos-1_01244 FINAL SINGLE POINT ENERGY -248.230118789155 Magnitude (Debye) : 3.99473 C 0.070069 0.765222 0.741578 H 0.678096 -0.018108 0.420153 H 0.137052 0.941154 1.820020 H 0.414138 1.570575 0.033127 C -1.358517 0.369322 0.406646 O -1.659140 -0.015086 -0.734662 N -2.259087 0.615830 1.357408 H -1.991511 1.037987 2.242438 C -3.657731 0.634546 0.919579 H -3.941166 -0.309773 0.497003 H -4.242748 1.001895 1.745014 H -3.813846 1.317208 0.096263 NMA-30water-NPT-pos-1_01245 FINAL SINGLE POINT ENERGY -248.228926905812 Magnitude (Debye) : 4.02773 C 0.070215 0.759008 0.738934 H 0.673898 -0.032424 0.414548 H 0.116602 0.959651 1.807970 H 0.415174 1.570257 0.013462 C -1.360675 0.367658 0.407021 O -1.660026 -0.022193 -0.733079 N -2.252513 0.620037 1.354349 H -1.990394 1.042131 2.245420 C -3.654664 0.629164 0.921918 H -3.936251 -0.316639 0.509336 H -4.229846 1.005832 1.768706 H -3.805190 1.312908 0.082048 NMA-30water-NPT-pos-1_01246 FINAL SINGLE POINT ENERGY -248.229497808173 Magnitude (Debye) : 4.06089 C 0.069739 0.753673 0.735604 H 0.680055 -0.061090 0.409574 H 0.101444 0.981079 1.793275 H 0.409013 1.565662 0.007326 C -1.362406 0.366456 0.406729 O -1.660900 -0.029331 -0.731173 N -2.246246 0.624330 1.351021 H -1.992263 1.043966 2.244943 C -3.651343 0.624439 0.924598 H -3.934335 -0.332002 0.525244 H -4.219760 1.005244 1.791359 H -3.793803 1.308757 0.068507 NMA-30water-NPT-pos-1_01247 FINAL SINGLE POINT ENERGY -248.230631210124 Magnitude (Debye) : 4.09174 C 0.068958 0.748808 0.731231 H 0.692000 -0.097189 0.408201 H 0.092494 1.004795 1.778009 H 0.396127 1.555994 0.014335 C -1.363543 0.365662 0.405688 O -1.661779 -0.036533 -0.729006 N -2.240467 0.628712 1.347538 H -1.996596 1.043453 2.241066 C -3.647915 0.620511 0.927641 H -3.934978 -0.354020 0.545127 H -4.210915 0.999374 1.809121 H -3.780247 1.302320 0.058764 NMA-30water-NPT-pos-1_01248 FINAL SINGLE POINT ENERGY -248.231335444497 Magnitude (Debye) : 4.11997 C 0.068197 0.743766 0.725686 H 0.704377 -0.132547 0.413303 H 0.090211 1.029907 1.763929 H 0.378159 1.542531 0.031605 C -1.363954 0.365215 0.403865 O -1.662691 -0.043835 -0.726661 N -2.235368 0.633144 1.343920 H -2.002403 1.041275 2.235260 C -3.644514 0.617241 0.931006 H -3.937113 -0.379004 0.569677 H -4.202489 0.988244 1.819591 H -3.765431 1.291974 0.054754 NMA-30water-NPT-pos-1_01249 FINAL SINGLE POINT ENERGY -248.231377730976 Magnitude (Debye) : 4.14613 C 0.067642 0.737882 0.719210 H 0.713062 -0.160570 0.426529 H 0.094550 1.055188 1.751884 H 0.357818 1.528802 0.053818 C -1.363553 0.365054 0.401293 O -1.663662 -0.051281 -0.724241 N -2.231118 0.637554 1.340121 H -2.008444 1.038588 2.229889 C -3.641215 0.614287 0.934627 H -3.939429 -0.402774 0.599320 H -4.194547 0.972755 1.822202 H -3.750557 1.277256 0.056818 NMA-30water-NPT-pos-1_01250 FINAL SINGLE POINT ENERGY -248.231188784701 Magnitude (Debye) : 4.17095 C 0.067319 0.730595 0.712379 H 0.715792 -0.177231 0.448070 H 0.104972 1.079069 1.741639 H 0.338480 1.520119 0.073973 C -1.362319 0.365117 0.398058 O -1.664714 -0.058912 -0.721855 N -2.227826 0.641870 1.336090 H -2.013539 1.036543 2.227239 C -3.638025 0.611202 0.938462 H -3.940733 -0.421900 0.633824 H -4.188006 0.954627 1.818257 H -3.737014 1.258933 0.063620 NMA-30water-NPT-pos-1_01251 FINAL SINGLE POINT ENERGY -248.231712024877 Magnitude (Debye) : 4.19461 C 0.067171 0.721613 0.705893 H 0.712206 -0.181247 0.476824 H 0.120495 1.099811 1.732197 H 0.323210 1.521458 0.085541 C -1.360296 0.365349 0.394295 O -1.665856 -0.066768 -0.719612 N -2.225517 0.646061 1.331845 H -2.016868 1.035750 2.228384 C -3.634869 0.607526 0.942500 H -3.940172 -0.434472 0.672188 H -4.184438 0.936201 1.810634 H -3.726241 1.238800 0.072345 NMA-30water-NPT-pos-1_01252 FINAL SINGLE POINT ENERGY -248.232906901607 Magnitude (Debye) : 4.21694 C 0.067151 0.711182 0.700255 H 0.703874 -0.174184 0.510623 H 0.139786 1.115836 1.722348 H 0.313522 1.533923 0.085470 C -1.357590 0.365695 0.390170 O -1.667076 -0.074880 -0.717609 N -2.224108 0.650147 1.327508 H -2.018118 1.035989 2.232558 C -3.631612 0.602875 0.946771 H -3.937330 -0.440435 0.712753 H -4.185616 0.920070 1.803010 H -3.719547 1.219135 0.079355 NMA-30water-NPT-pos-1_01253 FINAL SINGLE POINT ENERGY -248.233173558353 Magnitude (Debye) : 4.23642 C 0.067224 0.700211 0.695619 H 0.694387 -0.160619 0.546502 H 0.161271 1.126078 1.711200 H 0.309041 1.553069 0.075324 C -1.354363 0.366100 0.385859 O -1.668336 -0.083267 -0.715921 N -2.223434 0.654198 1.323279 H -2.017396 1.036392 2.237535 C -3.628126 0.597060 0.951333 H -3.932269 -0.441601 0.753438 H -4.192763 0.908552 1.798559 H -3.717942 1.201811 0.081392 NMA-30water-NPT-pos-1_01254 FINAL SINGLE POINT ENERGY -248.231705327217 Magnitude (Debye) : 4.25078 C 0.067304 0.690019 0.691889 H 0.689057 -0.147727 0.581186 H 0.183276 1.130229 1.698557 H 0.308406 1.571258 0.059328 C -1.350821 0.366506 0.381535 O -1.669591 -0.091935 -0.714603 N -2.223286 0.658299 1.319364 H -2.014991 1.035945 2.240730 C -3.624390 0.590177 0.956266 H -3.925511 -0.441305 0.792074 H -4.205749 0.903137 1.798569 H -3.721981 1.187367 0.076978 NMA-30water-NPT-pos-1_01255 FINAL SINGLE POINT ENERGY -248.229960350090 Magnitude (Debye) : 4.25846 C 0.067269 0.681849 0.688859 H 0.693279 -0.143026 0.611839 H 0.204188 1.128821 1.685102 H 0.310317 1.581272 0.041775 C -1.347200 0.366854 0.377354 O -1.670792 -0.100877 -0.713683 N -2.223455 0.662521 1.315899 H -2.011157 1.033975 2.240312 C -3.620548 0.582598 0.961633 H -3.917887 -0.443563 0.826793 H -4.222758 0.904200 1.801917 H -3.731677 1.174637 0.067121 NMA-30water-NPT-pos-1_01256 FINAL SINGLE POINT ENERGY -248.229716982647 Magnitude (Debye) : 4.26018 C 0.067173 0.676367 0.686281 H 0.709411 -0.150237 0.636691 H 0.222632 1.123109 1.672348 H 0.313987 1.578309 0.025705 C -1.343745 0.367075 0.373442 O -1.671901 -0.110078 -0.713169 N -2.223761 0.666902 1.312907 H -2.005975 1.030427 2.235856 C -3.616904 0.574812 0.967446 H -3.910203 -0.451697 0.856360 H -4.240769 0.911103 1.805819 H -3.746493 1.161245 0.054773 NMA-30water-NPT-pos-1_01257 FINAL SINGLE POINT ENERGY -248.230733502675 Magnitude (Debye) : 4.25770 C 0.067390 0.673439 0.683916 H 0.734740 -0.166826 0.654947 H 0.237611 1.114783 1.662278 H 0.319191 1.560456 0.012606 C -1.340684 0.367092 0.369892 O -1.672882 -0.119509 -0.713040 N -2.224061 0.671438 1.310285 H -1.999318 1.025895 2.228459 C -3.613857 0.567209 0.973654 H -3.902857 -0.466929 0.880345 H -4.256500 0.922554 1.807187 H -3.765437 1.144583 0.043507 NMA-30water-NPT-pos-1_01258 FINAL SINGLE POINT ENERGY -248.231862702750 Magnitude (Debye) : 4.25229 C 0.068474 0.672358 0.681624 H 0.763064 -0.186258 0.666305 H 0.248534 1.105561 1.656737 H 0.326232 1.528613 0.002414 C -1.338209 0.366821 0.366755 O -1.673703 -0.129133 -0.713250 N -2.224250 0.676088 1.307833 H -1.990897 1.021426 2.220333 C -3.611803 0.559929 0.980154 H -3.895670 -0.487815 0.899052 H -4.267265 0.936991 1.803745 H -3.787238 1.122653 0.036271 NMA-30water-NPT-pos-1_01259 FINAL SINGLE POINT ENERGY -248.232723948033 Magnitude (Debye) : 4.24512 C 0.070897 0.672206 0.679440 H 0.787884 -0.202008 0.670764 H 0.255138 1.096833 1.656716 H 0.335944 1.486358 -0.006524 C -1.336460 0.366174 0.364044 O -1.674331 -0.138900 -0.713735 N -2.224255 0.680800 1.305320 H -1.980450 1.018128 2.213921 C -3.611058 0.552871 0.986825 H -3.888084 -0.510952 0.913315 H -4.271497 0.952927 1.794607 H -3.810541 1.094522 0.034648 NMA-30water-NPT-pos-1_01260 FINAL SINGLE POINT ENERGY -248.233490300404 Magnitude (Debye) : 4.23612 C 0.074887 0.672092 0.677597 H 0.804379 -0.209798 0.668698 H 0.257381 1.089448 1.661849 H 0.349677 1.439547 -0.017384 C -1.335506 0.365069 0.361739 O -1.674729 -0.148753 -0.714414 N -2.224016 0.685538 1.302565 H -1.968001 1.016715 2.210757 C -3.611775 0.545773 0.993547 H -3.879531 -0.532403 0.924286 H -4.268967 0.969216 1.780450 H -3.834089 1.060432 0.038551 NMA-30water-NPT-pos-1_01261 FINAL SINGLE POINT ENERGY -248.234575552654 Magnitude (Debye) : 4.22427 C 0.080410 0.671283 0.676466 H 0.809967 -0.208105 0.660921 H 0.255400 1.083751 1.670376 H 0.369003 1.395023 -0.034115 C -1.335339 0.363440 0.359799 O -1.674848 -0.158629 -0.715201 N -2.223463 0.690302 1.299499 H -1.954085 1.017202 2.210655 C -3.613897 0.538311 1.000215 H -3.869720 -0.548992 0.933298 H -4.260790 0.985273 1.763429 H -3.856856 1.021683 0.046237 NMA-30water-NPT-pos-1_01262 FINAL SINGLE POINT ENERGY -248.236073964957 Magnitude (Debye) : 4.20804 C 0.087228 0.669389 0.676355 H 0.804373 -0.198103 0.648633 H 0.249581 1.079797 1.679659 H 0.394870 1.358129 -0.059407 C -1.335869 0.361247 0.358159 O -1.674638 -0.168463 -0.716004 N -2.222521 0.695123 1.296153 H -1.939734 1.018979 2.211840 C -3.617159 0.530181 1.006745 H -3.858779 -0.559077 0.941767 H -4.249213 1.001172 1.746821 H -3.878145 0.980337 0.054646 NMA-30water-NPT-pos-1_01263 FINAL SINGLE POINT ENERGY -248.237118489318 Magnitude (Debye) : 4.18716 C 0.094994 0.666532 0.677255 H 0.789665 -0.183587 0.633298 H 0.240640 1.077598 1.686978 H 0.426515 1.330433 -0.092247 C -1.336946 0.358486 0.356744 O -1.674053 -0.178198 -0.716737 N -2.221135 0.700044 1.292612 H -1.926226 1.021180 2.211885 C -3.621172 0.521177 1.013079 H -3.847266 -0.562903 0.951130 H -4.237050 1.017493 1.734258 H -3.897574 0.938731 0.060193 NMA-30water-NPT-pos-1_01264 FINAL SINGLE POINT ENERGY -248.236461844287 Magnitude (Debye) : 4.16384 C 0.103285 0.663307 0.678785 H 0.770151 -0.170782 0.616420 H 0.229633 1.077263 1.690259 H 0.461252 1.309980 -0.127623 C -1.338372 0.355192 0.355468 O -1.673068 -0.187788 -0.717326 N -2.219303 0.705094 1.288942 H -1.914718 1.023112 2.208823 C -3.625544 0.511289 1.019187 H -3.836115 -0.562600 0.962765 H -4.226740 1.034782 1.728538 H -3.914889 0.898867 0.060012 NMA-30water-NPT-pos-1_01265 FINAL SINGLE POINT ENERGY -248.234342604858 Magnitude (Debye) : 4.14167 C 0.111618 0.660509 0.680364 H 0.751492 -0.167262 0.599324 H 0.217881 1.079012 1.688527 H 0.495489 1.293573 -0.158884 C -1.339931 0.351438 0.354244 O -1.671683 -0.197200 -0.717711 N -2.217104 0.710266 1.285142 H -1.905932 1.024545 2.201898 C -3.630007 0.500783 1.025063 H -3.826479 -0.561796 0.977909 H -4.219418 1.052784 1.730492 H -3.929694 0.861925 0.053204 NMA-30water-NPT-pos-1_01266 FINAL SINGLE POINT ENERGY -248.232526877266 Magnitude (Debye) : 4.12299 C 0.119566 0.658751 0.681411 H 0.738366 -0.179098 0.583146 H 0.206840 1.083115 1.682034 H 0.525961 1.278626 -0.180336 C -1.341400 0.347318 0.352987 O -1.669914 -0.206419 -0.717851 N -2.214690 0.715511 1.281129 H -1.899999 1.025793 2.191827 C -3.634459 0.490155 1.030701 H -3.819485 -0.564641 0.997586 H -4.214651 1.070054 1.738677 H -3.941318 0.828157 0.041285 NMA-30water-NPT-pos-1_01267 FINAL SINGLE POINT ENERGY -248.232039346905 Magnitude (Debye) : 4.10926 C 0.126946 0.658123 0.681430 H 0.731727 -0.207194 0.569196 H 0.197947 1.089798 1.672093 H 0.550429 1.263748 -0.188524 C -1.342561 0.342932 0.351622 O -1.667790 -0.215440 -0.717717 N -2.212267 0.720740 1.276747 H -1.896473 1.027614 2.180563 C -3.638910 0.479951 1.036086 H -3.815906 -0.574226 1.022565 H -4.211028 1.084306 1.750140 H -3.948965 0.797155 0.027526 NMA-30water-NPT-pos-1_01268 FINAL SINGLE POINT ENERGY -248.232341840591 Magnitude (Debye) : 4.10202 C 0.133845 0.658133 0.680048 H 0.728542 -0.246391 0.559214 H 0.192455 1.099125 1.660661 H 0.567915 1.248728 -0.182595 C -1.343211 0.338382 0.350082 O -1.665344 -0.224265 -0.717298 N -2.210063 0.725836 1.271816 H -1.894572 1.030940 2.170596 C -3.643398 0.470533 1.041192 H -3.815903 -0.591012 1.053292 H -4.207059 1.093243 1.761641 H -3.952038 0.768249 0.015674 NMA-30water-NPT-pos-1_01269 FINAL SINGLE POINT ENERGY -248.232603093981 Magnitude (Debye) : 4.10331 C 0.140412 0.657972 0.677104 H 0.724303 -0.288462 0.555010 H 0.191271 1.110848 1.649670 H 0.578802 1.234505 -0.164395 C -1.343171 0.333763 0.348319 O -1.662606 -0.232900 -0.716592 N -2.208281 0.730688 1.266210 H -1.893571 1.036473 2.163846 C -3.647914 0.461950 1.046003 H -3.818979 -0.612390 1.089747 H -4.201823 1.095310 1.770621 H -3.950402 0.740821 0.008796 NMA-30water-NPT-pos-1_01270 FINAL SINGLE POINT ENERGY -248.232512811004 Magnitude (Debye) : 4.11293 C 0.146659 0.656812 0.672761 H 0.715446 -0.325650 0.557875 H 0.194842 1.124221 1.640329 H 0.584906 1.223223 -0.138513 C -1.342287 0.329165 0.346306 O -1.659591 -0.241350 -0.715605 N -2.207048 0.735215 1.259914 H -1.893175 1.044317 2.160654 C -3.652339 0.453970 1.050544 H -3.824160 -0.633787 1.131314 H -4.195224 1.090125 1.775695 H -3.944502 0.714451 0.008543 NMA-30water-NPT-pos-1_01271 FINAL SINGLE POINT ENERGY -248.232271495122 Magnitude (Debye) : 4.12783 C 0.152399 0.653976 0.667532 H 0.700245 -0.352458 0.568277 H 0.203122 1.137939 1.632770 H 0.589364 1.218104 -0.111838 C -1.340448 0.324674 0.344033 O -1.656299 -0.249614 -0.714345 N -2.206406 0.739381 1.253051 H -1.893611 1.053889 2.159559 C -3.656448 0.446208 1.054890 H -3.830300 -0.650461 1.176793 H -4.188035 1.078640 1.776823 H -3.935369 0.688980 0.014805 NMA-30water-NPT-pos-1_01272 FINAL SINGLE POINT ENERGY -248.232694348262 Magnitude (Debye) : 4.14333 C 0.157322 0.649043 0.662124 H 0.678801 -0.366136 0.585843 H 0.215609 1.150312 1.626206 H 0.595782 1.222483 -0.091767 C -1.337601 0.320379 0.341512 O -1.652730 -0.257696 -0.712830 N -2.206342 0.743188 1.245826 H -1.895395 1.064173 2.158030 C -3.659935 0.438251 1.059180 H -3.836322 -0.658963 1.224583 H -4.181778 1.063077 1.775219 H -3.924561 0.664492 0.025683 NMA-30water-NPT-pos-1_01273 FINAL SINGLE POINT ENERGY -248.234278439175 Magnitude (Debye) : 4.15639 C 0.161158 0.642017 0.657117 H 0.652851 -0.366819 0.609482 H 0.231427 1.159654 1.619464 H 0.606403 1.237657 -0.082878 C -1.333763 0.316375 0.338771 O -1.648896 -0.265605 -0.711081 N -2.206820 0.746651 1.238459 H -1.898953 1.074142 2.153650 C -3.662468 0.429757 1.063599 H -3.841370 -0.657888 1.272949 H -4.178419 1.046570 1.772956 H -3.913982 0.641217 0.037856 NMA-30water-NPT-pos-1_01274 FINAL SINGLE POINT ENERGY -248.235785335382 Magnitude (Debye) : 4.16602 C 0.163808 0.633473 0.652699 H 0.625633 -0.357772 0.637562 H 0.249430 1.164687 1.611533 H 0.620566 1.260938 -0.084529 C -1.329015 0.312759 0.335852 O -1.644824 -0.273365 -0.709132 N -2.207812 0.749781 1.231104 H -1.904334 1.083142 2.145053 C -3.663766 0.420544 1.068354 H -3.844878 -0.648097 1.320319 H -4.179774 1.032444 1.772144 H -3.905576 0.619334 0.047515 NMA-30water-NPT-pos-1_01275 FINAL SINGLE POINT ENERGY -248.235479220276 Magnitude (Debye) : 4.17187 C 0.165308 0.624486 0.648712 H 0.601633 -0.345444 0.668208 H 0.268314 1.164844 1.601974 H 0.635247 1.286292 -0.092117 C -1.323496 0.309624 0.332811 O -1.640552 -0.281007 -0.707028 N -2.209308 0.752563 1.223823 H -1.911085 1.091112 2.132371 C -3.663673 0.410684 1.073619 H -3.846607 -0.632569 1.365551 H -4.186764 1.023244 1.773851 H -3.900922 0.598729 0.051816 NMA-30water-NPT-pos-1_01276 FINAL SINGLE POINT ENERGY -248.233576738315 Magnitude (Debye) : 4.17358 C 0.165713 0.616304 0.644865 H 0.585760 -0.338223 0.699706 H 0.286732 1.160381 1.591111 H 0.647001 1.306935 -0.100368 C -1.317383 0.307042 0.329709 O -1.636119 -0.288564 -0.704814 N -2.211306 0.754960 1.216570 H -1.918305 1.098591 2.117184 C -3.662209 0.400531 1.079471 H -3.846623 -0.615827 1.408115 H -4.198861 1.019973 1.777361 H -3.900890 0.578809 0.050222 NMA-30water-NPT-pos-1_01277 FINAL SINGLE POINT ENERGY -248.232077590353 Magnitude (Debye) : 4.17172 C 0.165116 0.609863 0.640900 H 0.581553 -0.342717 0.730699 H 0.303438 1.152318 1.580047 H 0.653373 1.317477 -0.105523 C -1.310878 0.305049 0.326606 O -1.631561 -0.296061 -0.702535 N -2.213800 0.756918 1.209234 H -1.924861 1.106521 2.101954 C -3.659566 0.390632 1.085855 H -3.845179 -0.602818 1.448068 H -4.214156 1.022041 1.780361 H -3.905527 0.558550 0.044799 NMA-30water-NPT-pos-1_01278 FINAL SINGLE POINT ENERGY -248.232023115005 Magnitude (Debye) : 4.16781 C 0.163746 0.605373 0.636684 H 0.589285 -0.359369 0.759806 H 0.317402 1.142172 1.570414 H 0.653359 1.314797 -0.105976 C -1.304191 0.303629 0.323549 O -1.626893 -0.303512 -0.700227 N -2.216748 0.758395 1.201699 H -1.929750 1.115821 2.088995 C -3.656036 0.381518 1.092615 H -3.842478 -0.597286 1.485655 H -4.229983 1.027829 1.779934 H -3.914203 0.536736 0.039219 NMA-30water-NPT-pos-1_01279 FINAL SINGLE POINT ENERGY -248.232717258524 Magnitude (Debye) : 4.16235 C 0.161970 0.602314 0.632293 H 0.605915 -0.382219 0.785141 H 0.327871 1.131562 1.563892 H 0.647417 1.298246 -0.102248 C -1.297531 0.302716 0.320567 O -1.622106 -0.310911 -0.697911 N -2.220036 0.759392 1.193925 H -1.932460 1.126900 2.079335 C -3.651926 0.373507 1.099578 H -3.838409 -0.600341 1.520734 H -4.243675 1.035429 1.773616 H -3.925885 0.512265 0.037249 NMA-30water-NPT-pos-1_01280 FINAL SINGLE POINT ENERGY -248.233134389488 Magnitude (Debye) : 4.15338 C 0.160146 0.599808 0.628031 H 0.626904 -0.403054 0.804534 H 0.334331 1.121808 1.561594 H 0.637434 1.269696 -0.096889 C -1.291108 0.302195 0.317668 O -1.617174 -0.318235 -0.695596 N -2.223483 0.759968 1.185989 H -1.933138 1.139379 2.072196 C -3.647520 0.366612 1.106631 H -3.832493 -0.610192 1.552463 H -4.253161 1.043213 1.760088 H -3.939412 0.484351 0.041561 NMA-30water-NPT-pos-1_01281 FINAL SINGLE POINT ENERGY -248.233098350076 Magnitude (Debye) : 4.13775 C 0.158490 0.596974 0.624417 H 0.647979 -0.415252 0.816187 H 0.336452 1.113695 1.563577 H 0.626654 1.233418 -0.094333 C -1.285135 0.301923 0.314848 O -1.612069 -0.325457 -0.693284 N -2.226874 0.760245 1.178063 H -1.932465 1.152242 2.065469 C -3.643046 0.360606 1.113738 H -3.824104 -0.623207 1.579583 H -4.257328 1.050195 1.739429 H -3.953731 0.452601 0.053131 NMA-30water-NPT-pos-1_01282 FINAL SINGLE POINT ENERGY -248.233424997291 Magnitude (Debye) : 4.11282 C 0.157050 0.593109 0.622098 H 0.665969 -0.415260 0.819127 H 0.334076 1.107483 1.568716 H 0.619150 1.195243 -0.100124 C -1.279820 0.301746 0.312100 O -1.606780 -0.332553 -0.690983 N -2.229995 0.760366 1.170342 H -1.931299 1.164295 2.056825 C -3.638653 0.355135 1.120909 H -3.812776 -0.635440 1.601039 H -4.256183 1.056243 1.713069 H -3.968049 0.416992 0.071109 NMA-30water-NPT-pos-1_01283 FINAL SINGLE POINT ENERGY -248.235146161136 Magnitude (Debye) : 4.07825 C 0.155799 0.587862 0.621623 H 0.679062 -0.402731 0.813364 H 0.327284 1.103135 1.575014 H 0.618300 1.160390 -0.118679 C -1.275354 0.301518 0.309421 O -1.601321 -0.339514 -0.688713 N -2.232671 0.760468 1.162970 H -1.930327 1.174671 2.044736 C -3.634394 0.349822 1.128164 H -3.798397 -0.643798 1.616512 H -4.250837 1.062134 1.683533 H -3.981912 0.377775 0.093038 NMA-30water-NPT-pos-1_01284 FINAL SINGLE POINT ENERGY -248.237716529098 Magnitude (Debye) : 4.03640 C 0.154772 0.581397 0.623140 H 0.686972 -0.380402 0.799882 H 0.316483 1.100597 1.580213 H 0.624719 1.130914 -0.150147 C -1.271887 0.301117 0.306820 O -1.595728 -0.346348 -0.686508 N -2.234783 0.760647 1.155991 H -1.929839 1.183166 2.029036 C -3.630237 0.344344 1.135498 H -3.781273 -0.646640 1.626698 H -4.243238 1.069354 1.653926 H -3.995160 0.335368 0.115459 NMA-30water-NPT-pos-1_01285 FINAL SINGLE POINT ENERGY -248.238815230770 Magnitude (Debye) : 3.99236 C 0.154086 0.574392 0.626251 H 0.691142 -0.353973 0.780567 H 0.302453 1.099990 1.582433 H 0.635720 1.105380 -0.189413 C -1.269510 0.300446 0.304317 O -1.590060 -0.353083 -0.684419 N -2.236268 0.760949 1.149341 H -1.929652 1.190325 2.010988 C -3.626111 0.338506 1.142848 H -3.762068 -0.643976 1.633365 H -4.235572 1.079502 1.627185 H -4.007714 0.290288 0.134927 NMA-30water-NPT-pos-1_01286 FINAL SINGLE POINT ENERGY -248.237291185194 Magnitude (Debye) : 3.95269 C 0.153796 0.567792 0.630214 H 0.694688 -0.331490 0.757949 H 0.286306 1.101647 1.580633 H 0.647006 1.081096 -0.228666 C -1.268243 0.299434 0.301943 O -1.584380 -0.359754 -0.682513 N -2.237109 0.761373 1.142872 H -1.929217 1.197268 1.992876 C -3.621986 0.332304 1.150068 H -3.741698 -0.637405 1.639220 H -4.229437 1.093387 1.605269 H -4.019253 0.243187 0.149202 NMA-30water-NPT-pos-1_01287 FINAL SINGLE POINT ENERGY -248.234548100016 Magnitude (Debye) : 3.92290 C 0.153815 0.562460 0.634237 H 0.701339 -0.321168 0.734646 H 0.269396 1.106033 1.574773 H 0.654700 1.056198 -0.260723 C -1.268028 0.298028 0.299735 O -1.578749 -0.366402 -0.680858 N -2.237315 0.761897 1.136414 H -1.927890 1.205250 1.977155 C -3.617927 0.325945 1.156912 H -3.721171 -0.629695 1.647567 H -4.225224 1.110256 1.588713 H -4.028938 0.194979 0.158031 NMA-30water-NPT-pos-1_01288 FINAL SINGLE POINT ENERGY -248.232706197932 Magnitude (Debye) : 3.90494 C 0.154049 0.558813 0.637679 H 0.713053 -0.327463 0.712719 H 0.253208 1.113590 1.565702 H 0.656318 1.030268 -0.280761 C -1.268732 0.296183 0.297731 O -1.573213 -0.373062 -0.679519 N -2.236887 0.762511 1.129849 H -1.925302 1.215052 1.965358 C -3.614079 0.319760 1.163077 H -3.701384 -0.623840 1.661660 H -4.222136 1.127793 1.576801 H -4.035444 0.146906 0.163026 NMA-30water-NPT-pos-1_01289 FINAL SINGLE POINT ENERGY -248.232124393968 Magnitude (Debye) : 3.89804 C 0.154562 0.556630 0.640126 H 0.728093 -0.348309 0.693539 H 0.239218 1.124578 1.554820 H 0.650955 1.004136 -0.286737 C -1.270168 0.293851 0.295958 O -1.567804 -0.379761 -0.678546 N -2.235814 0.763254 1.123176 H -1.921642 1.226536 1.957370 C -3.610610 0.314038 1.168295 H -3.682969 -0.621657 1.683821 H -4.218824 1.142900 1.568187 H -4.037315 0.100425 0.166795 NMA-30water-NPT-pos-1_01290 FINAL SINGLE POINT ENERGY -248.231840775422 Magnitude (Debye) : 3.90046 C 0.155530 0.555226 0.641399 H 0.741912 -0.376748 0.678190 H 0.228728 1.138892 1.543581 H 0.639239 0.979587 -0.279410 C -1.272118 0.290986 0.294432 O -1.562549 -0.386516 -0.677974 N -2.234094 0.764212 1.116515 H -1.917609 1.238659 1.951568 C -3.607646 0.308863 1.172437 H -3.666236 -0.622644 1.714661 H -4.214129 1.152739 1.561503 H -4.033421 0.056950 0.171914 NMA-30water-NPT-pos-1_01291 FINAL SINGLE POINT ENERGY -248.231217126835 Magnitude (Debye) : 3.91109 C 0.157048 0.553814 0.641592 H 0.749727 -0.404904 0.667725 H 0.222701 1.155893 1.532983 H 0.623317 0.959183 -0.262414 C -1.274345 0.287552 0.293158 O -1.557482 -0.393343 -0.677825 N -2.231763 0.765494 1.110051 H -1.914072 1.249967 1.945714 C -3.605221 0.304082 1.175562 H -3.651262 -0.624013 1.752895 H -4.207588 1.155522 1.555728 H -4.023290 0.017582 0.180170 NMA-30water-NPT-pos-1_01292 FINAL SINGLE POINT ENERGY -248.230385689540 Magnitude (Debye) : 3.92948 C 0.159006 0.551745 0.641095 H 0.748265 -0.426648 0.663052 H 0.221663 1.174324 1.523273 H 0.606743 0.946101 -0.242172 C -1.276612 0.283536 0.292133 O -1.552649 -0.400260 -0.678103 N -2.228918 0.767186 1.103960 H -1.911664 1.259218 1.938003 C -3.603246 0.299389 1.177901 H -3.638020 -0.621930 1.795868 H -4.199636 1.150913 1.550312 H -4.007255 -0.017105 0.192141 NMA-30water-NPT-pos-1_01293 FINAL SINGLE POINT ENERGY -248.230280740946 Magnitude (Debye) : 3.95543 C 0.161108 0.548599 0.640520 H 0.736262 -0.438423 0.664761 H 0.225685 1.192443 1.514046 H 0.593798 0.943608 -0.226713 C -1.278693 0.278953 0.291351 O -1.548106 -0.407290 -0.678799 N -2.225720 0.769322 1.098353 H -1.910512 1.265856 1.927759 C -3.601516 0.294447 1.179796 H -3.626460 -0.613002 1.840398 H -4.191591 1.140104 1.545157 H -3.986453 -0.047202 0.207045 NMA-30water-NPT-pos-1_01294 FINAL SINGLE POINT ENERGY -248.231897140705 Magnitude (Debye) : 3.98940 C 0.163012 0.544274 0.640401 H 0.714406 -0.439337 0.673009 H 0.234436 1.208370 1.504634 H 0.587809 0.953720 -0.222407 C -1.280384 0.273847 0.290798 O -1.543915 -0.414457 -0.679891 N -2.222374 0.771866 1.093246 H -1.910160 1.270200 1.915664 C -3.599731 0.288990 1.181638 H -3.616511 -0.595251 1.883518 H -4.185438 1.125581 1.540485 H -3.962660 -0.073507 0.222868 NMA-30water-NPT-pos-1_01295 FINAL SINGLE POINT ENERGY -248.234445802199 Magnitude (Debye) : 4.03243 C 0.164497 0.539094 0.640848 H 0.685243 -0.431256 0.687518 H 0.247258 1.220507 1.494527 H 0.589261 0.975484 -0.230080 C -1.281521 0.268291 0.290445 O -1.540129 -0.421774 -0.681344 N -2.219106 0.774725 1.088569 H -1.909700 1.273319 1.903526 C -3.597553 0.282883 1.183807 H -3.608040 -0.568468 1.922978 H -4.183371 1.110508 1.536563 H -3.937962 -0.097409 0.236849 NMA-30water-NPT-pos-1_01296 FINAL SINGLE POINT ENERGY -248.235661099380 Magnitude (Debye) : 4.08391 C 0.165475 0.533829 0.641473 H 0.653047 -0.418977 0.707666 H 0.263243 1.227862 1.483666 H 0.595716 1.004610 -0.244631 C -1.281982 0.262369 0.290243 O -1.536778 -0.429234 -0.683104 N -2.216112 0.777778 1.084203 H -1.908080 1.276601 1.893587 C -3.594676 0.276166 1.186593 H -3.600822 -0.534182 1.957576 H -4.187107 1.097740 1.533310 H -3.914276 -0.120514 0.246424 NMA-30water-NPT-pos-1_01297 FINAL SINGLE POINT ENERGY -248.234728223384 Magnitude (Debye) : 4.13904 C 0.165883 0.529503 0.641664 H 0.623219 -0.409700 0.732690 H 0.281306 1.230217 1.472580 H 0.603635 1.035075 -0.258658 C -1.281695 0.256169 0.290118 O -1.533863 -0.436802 -0.685095 N -2.213521 0.780918 1.080041 H -1.904510 1.281078 1.887500 C -3.590914 0.269068 1.190116 H -3.594531 -0.495407 1.987349 H -4.197182 1.088809 1.529915 H -3.892866 -0.144080 0.250403 NMA-30water-NPT-pos-1_01298 FINAL SINGLE POINT ENERGY -248.233089014786 Magnitude (Debye) : 4.18954 C 0.165669 0.527036 0.640866 H 0.600694 -0.410468 0.761813 H 0.300276 1.228137 1.462386 H 0.610096 1.061100 -0.266033 C -1.280647 0.249771 0.289981 O -1.531353 -0.444418 -0.687217 N -2.211375 0.784097 1.076056 H -1.898815 1.286871 1.885463 C -3.586251 0.261974 1.194274 H -3.588786 -0.456161 2.013570 H -4.212645 1.083468 1.524793 H -3.874115 -0.168559 0.249722 NMA-30water-NPT-pos-1_01299 FINAL SINGLE POINT ENERGY -248.232216600453 Magnitude (Debye) : 4.22736 C 0.164907 0.526808 0.638741 H 0.587735 -0.423795 0.793950 H 0.318990 1.222785 1.454621 H 0.613467 1.078321 -0.263368 C -1.278880 0.243250 0.289738 O -1.529208 -0.452006 -0.689355 N -2.209637 0.787334 1.072312 H -1.891494 1.293106 1.886094 C -3.580827 0.255324 1.198775 H -3.583216 -0.420679 2.038342 H -4.231353 1.080077 1.515960 H -3.857693 -0.193561 0.247192 NMA-30water-NPT-pos-1_01300 FINAL SINGLE POINT ENERGY -248.231945245076 Magnitude (Debye) : 4.24754 C 0.163850 0.528483 0.635264 H 0.583157 -0.445467 0.827156 H 0.336344 1.215546 1.450866 H 0.613482 1.084263 -0.250207 C -1.276484 0.236672 0.289307 O -1.527383 -0.459491 -0.691389 N -2.208224 0.790681 1.068923 H -1.883462 1.298387 1.887149 C -3.574866 0.249495 1.203269 H -3.577522 -0.392346 2.063637 H -4.250665 1.076475 1.501622 H -3.842928 -0.218235 0.246405 NMA-30water-NPT-pos-1_01301 FINAL SINGLE POINT ENERGY -248.231556814565 Magnitude (Debye) : 4.24851 C 0.162806 0.531266 0.630755 H 0.583812 -0.467329 0.858668 H 0.351271 1.207562 1.452215 H 0.611212 1.078576 -0.228928 C -1.273588 0.230114 0.288633 O -1.525843 -0.466817 -0.693202 N -2.207040 0.794175 1.065980 H -1.875645 1.301466 1.886553 C -3.568602 0.244704 1.207507 H -3.571506 -0.372753 2.090112 H -4.268131 1.070779 1.480659 H -3.829163 -0.241779 0.250520 NMA-30water-NPT-pos-1_01302 FINAL SINGLE POINT ENERGY -248.230861456773 Magnitude (Debye) : 4.23137 C 0.161968 0.534273 0.625856 H 0.586553 -0.481638 0.885621 H 0.362687 1.199396 1.458800 H 0.609113 1.063201 -0.204668 C -1.270353 0.223669 0.287697 O -1.524566 -0.473951 -0.694696 N -2.206000 0.797800 1.063502 H -1.868655 1.301762 1.883196 C -3.562233 0.240972 1.211443 H -3.565095 -0.361455 2.116516 H -4.281976 1.061875 1.452849 H -3.815954 -0.263828 0.261438 NMA-30water-NPT-pos-1_01303 FINAL SINGLE POINT ENERGY -248.230184152170 Magnitude (Debye) : 4.19939 C 0.161346 0.536739 0.621450 H 0.589179 -0.483479 0.905757 H 0.369493 1.191040 1.469628 H 0.610920 1.042177 -0.184843 C -1.266962 0.217451 0.286515 O -1.523543 -0.480880 -0.695802 N -2.205044 0.801476 1.061412 H -1.862625 1.299574 1.877270 C -3.555888 0.238180 1.215220 H -3.558328 -0.356538 2.140178 H -4.291357 1.049634 1.418865 H -3.803120 -0.284671 0.279449 NMA-30water-NPT-pos-1_01304 FINAL SINGLE POINT ENERGY -248.230650886661 Magnitude (Debye) : 4.15767 C 0.160808 0.538130 0.618453 H 0.590644 -0.471343 0.917799 H 0.370722 1.182227 1.482795 H 0.620731 1.020395 -0.177186 C -1.263608 0.211583 0.285128 O -1.522775 -0.487605 -0.696481 N -2.204131 0.805063 1.059544 H -1.857231 1.295992 1.870161 C -3.549607 0.236132 1.219083 H -3.551340 -0.355507 2.158181 H -4.296435 1.034935 1.380105 H -3.790690 -0.305300 0.303242 NMA-30water-NPT-pos-1_01305 FINAL SINGLE POINT ENERGY -248.232926234623 Magnitude (Debye) : 4.11236 C 0.160242 0.538311 0.617425 H 0.591069 -0.447104 0.921625 H 0.365732 1.172871 1.495971 H 0.640794 1.001050 -0.185780 C -1.260471 0.206188 0.283586 O -1.522256 -0.494125 -0.696713 N -2.203214 0.808395 1.057682 H -1.851857 1.292515 1.863915 C -3.543337 0.234618 1.223269 H -3.544326 -0.356006 2.168456 H -4.298266 1.019500 1.338411 H -3.778785 -0.327276 0.330254 NMA-30water-NPT-pos-1_01306 FINAL SINGLE POINT ENERGY -248.235228693283 Magnitude (Debye) : 4.06944 C 0.159705 0.537664 0.618256 H 0.591815 -0.415931 0.918358 H 0.354382 1.163377 1.506984 H 0.669429 0.983854 -0.207952 C -1.257699 0.201379 0.281930 O -1.521970 -0.500428 -0.696493 N -2.202215 0.811314 1.055622 H -1.845946 1.290460 1.860346 C -3.536953 0.233449 1.227915 H -3.537509 -0.356253 2.170467 H -4.298440 1.005460 1.295726 H -3.767445 -0.352327 0.357421 NMA-30water-NPT-pos-1_01307 FINAL SINGLE POINT ENERGY -248.235391771267 Magnitude (Debye) : 4.03287 C 0.159367 0.536948 0.620250 H 0.595463 -0.385846 0.910341 H 0.337094 1.154745 1.514322 H 0.701639 0.966265 -0.235886 C -1.255392 0.197240 0.280180 O -1.521884 -0.506497 -0.695819 N -2.201010 0.813724 1.053244 H -1.839385 1.290406 1.860123 C -3.530329 0.232485 1.232973 H -3.531131 -0.355268 2.165497 H -4.298489 0.994678 1.253785 H -3.756446 -0.381670 0.382203 NMA-30water-NPT-pos-1_01308 FINAL SINGLE POINT ENERGY -248.233773948727 Magnitude (Debye) : 4.00329 C 0.159351 0.536958 0.622516 H 0.605186 -0.365879 0.900613 H 0.314815 1.148428 1.517442 H 0.731666 0.946007 -0.261020 C -1.253607 0.193825 0.278343 O -1.521965 -0.512314 -0.694690 N -2.199446 0.815606 1.050546 H -1.832674 1.291996 1.862401 C -3.523430 0.231637 1.238159 H -3.525451 -0.352945 2.156585 H -4.299218 0.988029 1.213969 H -3.745198 -0.415290 0.403481 NMA-30water-NPT-pos-1_01309 FINAL SINGLE POINT ENERGY -248.232371926012 Magnitude (Debye) : 3.97829 C 0.159725 0.538131 0.624306 H 0.622976 -0.362082 0.891692 H 0.288909 1.146007 1.516760 H 0.754922 0.922316 -0.276994 C -1.252347 0.191155 0.276422 O -1.522181 -0.517873 -0.693110 N -2.197368 0.817006 1.047627 H -1.826724 1.294224 1.865260 C -3.516355 0.230875 1.242976 H -3.520732 -0.349915 2.148027 H -4.300340 0.985039 1.177338 H -3.732831 -0.451635 0.421761 NMA-30water-NPT-pos-1_01310 FINAL SINGLE POINT ENERGY -248.231919064167 Magnitude (Debye) : 3.95450 C 0.160630 0.540273 0.625205 H 0.647665 -0.373809 0.884488 H 0.261014 1.148778 1.513325 H 0.768690 0.895926 -0.280491 C -1.251578 0.189223 0.274431 O -1.522512 -0.523184 -0.691096 N -2.194654 0.817988 1.044623 H -1.822453 1.295991 1.866607 C -3.509311 0.230188 1.246843 H -3.517222 -0.347037 2.144303 H -4.300680 0.984141 1.144766 H -3.718457 -0.488000 0.438572 NMA-30water-NPT-pos-1_01311 FINAL SINGLE POINT ENERGY -248.231751021842 Magnitude (Debye) : 3.93044 C 0.162285 0.542672 0.625149 H 0.674986 -0.394391 0.878606 H 0.232859 1.157373 1.508262 H 0.772246 0.868706 -0.271219 C -1.251232 0.188014 0.272404 O -1.522960 -0.528284 -0.688686 N -2.191252 0.818602 1.041650 H -1.820402 1.296622 1.865020 C -3.502537 0.229537 1.249291 H -3.515118 -0.344585 2.148572 H -4.298801 0.983363 1.116999 H -3.701469 -0.521344 0.455575 NMA-30water-NPT-pos-1_01312 FINAL SINGLE POINT ENERGY -248.231180371313 Magnitude (Debye) : 3.90811 C 0.164824 0.544489 0.624369 H 0.699678 -0.415370 0.873515 H 0.206082 1.171519 1.502188 H 0.766932 0.843363 -0.251881 C -1.251222 0.187506 0.270401 O -1.523539 -0.533225 -0.685942 N -2.187183 0.818861 1.038767 H -1.820530 1.296152 1.860226 C -3.496234 0.228798 1.250124 H -3.514518 -0.341561 2.161430 H -4.293656 0.981042 1.094604 H -3.681715 -0.549116 0.473870 NMA-30water-NPT-pos-1_01313 FINAL SINGLE POINT ENERGY -248.229952343328 Magnitude (Debye) : 3.89232 C 0.168147 0.545046 0.623368 H 0.717411 -0.429917 0.869234 H 0.182131 1.190026 1.494921 H 0.756253 0.823231 -0.228223 C -1.251448 0.187679 0.268495 O -1.524276 -0.538063 -0.682944 N -2.182543 0.818732 1.035968 H -1.822208 1.295366 1.853157 C -3.490514 0.227774 1.249463 H -3.515362 -0.335753 2.180806 H -4.285017 0.976302 1.077851 H -3.659532 -0.569839 0.493661 NMA-30water-NPT-pos-1_01314 FINAL SINGLE POINT ENERGY -248.228615489535 Magnitude (Debye) : 3.88918 C 0.171886 0.543927 0.622849 H 0.725574 -0.434040 0.866360 H 0.162227 1.211036 1.485643 H 0.745514 0.811911 -0.208466 C -1.251796 0.188497 0.266754 O -1.525191 -0.542839 -0.679773 N -2.177466 0.818159 1.033199 H -1.824408 1.295562 1.845589 C -3.485358 0.226262 1.247666 H -3.517400 -0.324529 2.203023 H -4.273612 0.969249 1.066604 H -3.635672 -0.583419 0.514167 NMA-30water-NPT-pos-1_01315 FINAL SINGLE POINT ENERGY -248.228804790822 Magnitude (Debye) : 3.90447 C 0.175545 0.541008 0.623480 H 0.723436 -0.426666 0.865859 H 0.147348 1.232493 1.473407 H 0.740045 0.812382 -0.200750 C -1.252143 0.189908 0.265218 O -1.526291 -0.547573 -0.676496 N -2.172090 0.817086 1.030401 H -1.826061 1.298090 1.839386 C -3.480619 0.224142 1.245210 H -3.520222 -0.305788 2.224207 H -4.261016 0.960919 1.060260 H -3.611176 -0.591213 0.533723 NMA-30water-NPT-pos-1_01316 FINAL SINGLE POINT ENERGY -248.231098823923 Magnitude (Debye) : 3.94229 C 0.178765 0.536527 0.625487 H 0.712162 -0.409547 0.868897 H 0.138197 1.252642 1.457655 H 0.742045 0.825570 -0.208555 C -1.252364 0.191826 0.263877 O -1.527560 -0.552258 -0.673155 N -2.166525 0.815507 1.027573 H -1.826462 1.303785 1.835582 C -3.476058 0.221425 1.242573 H -3.523324 -0.278574 2.241351 H -4.249313 0.952966 1.057794 H -3.587217 -0.595779 0.550091 NMA-30water-NPT-pos-1_01317 FINAL SINGLE POINT ENERGY -248.233269330482 Magnitude (Debye) : 4.00275 C 0.181464 0.531136 0.628419 H 0.694873 -0.387286 0.876793 H 0.135143 1.270390 1.438534 H 0.748960 0.849374 -0.228140 C -1.252337 0.194132 0.262671 O -1.528966 -0.556866 -0.669767 N -2.160849 0.813495 1.024820 H -1.825526 1.312583 1.833791 C -3.471423 0.218263 1.240140 H -3.526208 -0.243279 2.252895 H -4.240517 0.947113 1.057894 H -3.564941 -0.600177 0.561081 NMA-30water-NPT-pos-1_01318 FINAL SINGLE POINT ENERGY -248.233305832657 Magnitude (Debye) : 4.07934 C 0.183680 0.525819 0.631379 H 0.676415 -0.367029 0.891032 H 0.138157 1.285437 1.416975 H 0.755604 0.879317 -0.251320 C -1.251951 0.196686 0.261503 O -1.530472 -0.561359 -0.666328 N -2.155117 0.811199 1.022338 H -1.823702 1.323564 1.832387 C -3.466543 0.214907 1.238106 H -3.528460 -0.201564 2.258968 H -4.235881 0.944465 1.059161 H -3.545309 -0.606861 0.565401 NMA-30water-NPT-pos-1_01319 FINAL SINGLE POINT ENERGY -248.231979854956 Magnitude (Debye) : 4.15990 C 0.185408 0.521620 0.633432 H 0.662151 -0.356567 0.913004 H 0.146806 1.298208 1.394592 H 0.757315 0.910111 -0.270035 C -1.251115 0.199333 0.260273 O -1.532047 -0.565703 -0.662833 N -2.149393 0.808810 1.020357 H -1.821657 1.335400 1.829304 C -3.461391 0.211647 1.236410 H -3.529822 -0.156071 2.261345 H -4.235394 0.945005 1.060296 H -3.529023 -0.616614 0.563386 NMA-30water-NPT-pos-1_01320 FINAL SINGLE POINT ENERGY -248.231275520354 Magnitude (Debye) : 4.23101 C 0.186676 0.519218 0.633908 H 0.655466 -0.360178 0.943025 H 0.160303 1.309605 1.373421 H 0.751475 0.936902 -0.278833 C -1.249761 0.201929 0.258904 O -1.533668 -0.569877 -0.659286 N -2.143763 0.806504 1.019063 H -1.819929 1.346937 1.822937 C -3.456077 0.208751 1.234760 H -3.530212 -0.109917 2.262999 H -4.237794 0.947602 1.060191 H -3.516526 -0.628290 0.557080 NMA-30water-NPT-pos-1_01321 FINAL SINGLE POINT ENERGY -248.231402615584 Magnitude (Debye) : 4.28351 C 0.187682 0.518627 0.632581 H 0.655876 -0.375267 0.979165 H 0.177608 1.320576 1.355520 H 0.737666 0.955955 -0.275443 C -1.247854 0.204349 0.257358 O -1.535321 -0.573874 -0.655703 N -2.138337 0.804407 1.018552 H -1.818723 1.357645 1.812738 C -3.450808 0.206431 1.232778 H -3.529703 -0.066066 2.267054 H -4.241084 0.950503 1.057954 H -3.508055 -0.639535 0.549551 NMA-30water-NPT-pos-1_01322 FINAL SINGLE POINT ENERGY -248.231168423310 Magnitude (Debye) : 4.31461 C 0.188728 0.519347 0.629690 H 0.659965 -0.394025 1.017389 H 0.197516 1.331610 1.342474 H 0.717455 0.965062 -0.260770 C -1.245396 0.206496 0.255643 O -1.536994 -0.577695 -0.652115 N -2.133237 0.802570 1.018804 H -1.817852 1.367800 1.799390 C -3.445812 0.204841 1.230188 H -3.528421 -0.026753 2.275330 H -4.243229 0.951997 1.052899 H -3.503656 -0.647947 0.543896 NMA-30water-NPT-pos-1_01323 FINAL SINGLE POINT ENERGY -248.229795177845 Magnitude (Debye) : 4.32709 C 0.190018 0.520737 0.625855 H 0.663854 -0.408057 1.053027 H 0.218709 1.342377 1.334987 H 0.694255 0.963914 -0.238954 C -1.242431 0.208303 0.253807 O -1.538670 -0.581342 -0.648555 N -2.128568 0.800966 1.019701 H -1.816825 1.378390 1.784566 C -3.441282 0.204084 1.226963 H -3.526443 0.006722 2.287301 H -4.242695 0.950919 1.044543 H -3.503179 -0.651978 0.542433 NMA-30water-NPT-pos-1_01324 FINAL SINGLE POINT ENERGY -248.227413341639 Magnitude (Debye) : 4.32691 C 0.191535 0.522245 0.621965 H 0.664756 -0.411450 1.082131 H 0.239805 1.351751 1.332755 H 0.673194 0.954359 -0.217338 C -1.239035 0.209728 0.251923 O -1.540314 -0.584805 -0.645052 N -2.124396 0.799521 1.021063 H -1.815076 1.390706 1.770286 C -3.437322 0.204251 1.223333 H -3.523782 0.033802 2.300285 H -4.238752 0.946935 1.032599 H -3.506281 -0.651416 0.546265 NMA-30water-NPT-pos-1_01325 FINAL SINGLE POINT ENERGY -248.225492308029 Magnitude (Debye) : 4.32046 C 0.193055 0.523460 0.619037 H 0.661362 -0.401591 1.102119 H 0.259457 1.358245 1.334619 H 0.660392 0.940006 -0.205354 C -1.235312 0.210746 0.250078 O -1.541875 -0.588065 -0.641618 N -2.120715 0.798154 1.022716 H -1.812285 1.405696 1.758051 C -3.433936 0.205434 1.219684 H -3.520481 0.054352 2.310694 H -4.231576 0.940609 1.016963 H -3.512454 -0.647498 0.555164 NMA-30water-NPT-pos-1_01326 FINAL SINGLE POINT ENERGY -248.226156617433 Magnitude (Debye) : 4.31207 C 0.194320 0.524222 0.617863 H 0.653809 -0.379126 1.112026 H 0.276502 1.360633 1.338884 H 0.660800 0.924310 -0.210780 C -1.231390 0.211344 0.248353 O -1.543293 -0.591092 -0.638253 N -2.117452 0.796837 1.024554 H -1.808634 1.423364 1.748173 C -3.431041 0.207739 1.216438 H -3.516742 0.068461 2.315437 H -4.222192 0.933316 0.997686 H -3.521091 -0.642680 0.567762 NMA-30water-NPT-pos-1_01327 FINAL SINGLE POINT ENERGY -248.228946480577 Magnitude (Debye) : 4.30296 C 0.195255 0.524794 0.618540 H 0.643692 -0.347904 1.112703 H 0.290101 1.358461 1.343691 H 0.675250 0.907908 -0.234471 C -1.227401 0.211526 0.246821 O -1.544515 -0.593861 -0.634950 N -2.114479 0.795613 1.026552 H -1.804841 1.442631 1.739738 C -3.428510 0.211256 1.213935 H -3.512991 0.076389 2.312875 H -4.212198 0.926947 0.974968 H -3.531522 -0.639987 0.582072 NMA-30water-NPT-pos-1_01328 FINAL SINGLE POINT ENERGY -248.230772251515 Magnitude (Debye) : 4.29185 C 0.196009 0.525859 0.620337 H 0.634098 -0.314923 1.107015 H 0.299809 1.352349 1.347429 H 0.699877 0.888399 -0.269291 C -1.223477 0.211319 0.245545 O -1.545504 -0.596357 -0.631701 N -2.111641 0.794567 1.028733 H -1.801899 1.461754 1.731205 C -3.426229 0.216014 1.212330 H -3.509891 0.078579 2.303253 H -4.203264 0.923389 0.949186 H -3.543016 -0.641931 0.596273 NMA-30water-NPT-pos-1_01329 FINAL SINGLE POINT ENERGY -248.230392304016 Magnitude (Debye) : 4.27615 C 0.196759 0.528231 0.622078 H 0.629209 -0.289398 1.099510 H 0.305590 1.344013 1.349116 H 0.728730 0.862899 -0.304844 C -1.219741 0.210775 0.244587 O -1.546242 -0.598586 -0.628512 N -2.108801 0.793781 1.031122 H -1.800718 1.479040 1.721209 C -3.424165 0.221945 1.211520 H -3.508296 0.075658 2.288743 H -4.196502 0.923895 0.920999 H -3.554718 -0.649365 0.609467 NMA-30water-NPT-pos-1_01330 FINAL SINGLE POINT ENERGY -248.229814732612 Magnitude (Debye) : 4.25321 C 0.197625 0.532461 0.622662 H 0.632701 -0.279555 1.094696 H 0.307797 1.335985 1.348599 H 0.756427 0.830052 -0.332250 C -1.216293 0.209963 0.244014 O -1.546733 -0.600571 -0.625398 N -2.105863 0.793290 1.033703 H -1.801837 1.493485 1.709165 C -3.422403 0.228883 1.211143 H -3.509168 0.068415 2.273038 H -4.192011 0.928629 0.891466 H -3.565616 -0.661005 0.621899 NMA-30water-NPT-pos-1_01331 FINAL SINGLE POINT ENERGY -248.230641234610 Magnitude (Debye) : 4.22150 C 0.198801 0.538458 0.621445 H 0.645195 -0.287805 1.094285 H 0.307118 1.331029 1.346444 H 0.779230 0.790350 -0.345995 C -1.213211 0.208961 0.243897 O -1.546993 -0.602343 -0.622387 N -2.102791 0.793057 1.036415 H -1.805273 1.505129 1.695486 C -3.421132 0.236611 1.210691 H -3.513422 0.057811 2.260332 H -4.188887 0.936665 0.862070 H -3.574624 -0.673960 0.634504 NMA-30water-NPT-pos-1_01332 FINAL SINGLE POINT ENERGY -248.231930798199 Magnitude (Debye) : 4.18204 C 0.200627 0.545450 0.618356 H 0.663321 -0.309087 1.096325 H 0.304469 1.331374 1.343467 H 0.795206 0.745715 -0.344045 C -1.210533 0.207844 0.244300 O -1.547044 -0.603937 -0.619510 N -2.099598 0.792973 1.039157 H -1.810532 1.515049 1.681452 C -3.420566 0.244905 1.209701 H -3.521715 0.045091 2.253704 H -4.185679 0.946429 0.834544 H -3.580741 -0.684880 0.648168 NMA-30water-NPT-pos-1_01333 FINAL SINGLE POINT ENERGY -248.232336212121 Magnitude (Debye) : 4.13935 C 0.203433 0.552380 0.613746 H 0.681710 -0.334555 1.097402 H 0.300821 1.338009 1.340077 H 0.804252 0.698995 -0.327670 C -1.208253 0.206676 0.245265 O -1.546890 -0.605373 -0.616782 N -2.096323 0.792883 1.041816 H -1.816782 1.524932 1.668729 C -3.420865 0.253556 1.207940 H -3.534226 0.031954 2.253686 H -4.180998 0.956318 0.810553 H -3.583228 -0.691039 0.663172 NMA-30water-NPT-pos-1_01334 FINAL SINGLE POINT ENERGY -248.231321322807 Magnitude (Debye) : 4.10038 C 0.207339 0.558337 0.608235 H 0.695463 -0.356029 1.095024 H 0.297041 1.350371 1.335797 H 0.808246 0.653504 -0.301436 C -1.206318 0.205504 0.246798 O -1.546519 -0.606655 -0.614201 N -2.093013 0.792640 1.044322 H -1.823179 1.536332 1.658670 C -3.422082 0.262372 1.205465 H -3.550573 0.020586 2.258065 H -4.174022 0.965204 0.791362 H -3.581718 -0.691035 0.678975 NMA-30water-NPT-pos-1_01335 FINAL SINGLE POINT ENERGY -248.229126231368 Magnitude (Debye) : 4.07145 C 0.212161 0.562738 0.602633 H 0.701288 -0.368026 1.088463 H 0.293836 1.366615 1.329311 H 0.811136 0.612498 -0.273064 C -1.204645 0.204356 0.248861 O -1.545910 -0.607768 -0.611742 N -2.089702 0.792180 1.046693 H -1.829169 1.549857 1.651680 C -3.424166 0.271201 1.202551 H -3.569907 0.013382 2.263095 H -4.164766 0.972724 0.777592 H -3.576276 -0.685079 0.694257 NMA-30water-NPT-pos-1_01336 FINAL SINGLE POINT ENERGY -248.227043465216 Magnitude (Debye) : 4.05577 C 0.217459 0.565346 0.597807 H 0.697649 -0.368046 1.078606 H 0.291778 1.384320 1.318987 H 0.818238 0.578561 -0.252056 C -1.203135 0.203249 0.251376 O -1.545046 -0.608693 -0.609365 N -2.086422 0.791548 1.049048 H -1.834610 1.564808 1.647032 C -3.426974 0.279949 1.199567 H -3.591150 0.012490 2.265136 H -4.154137 0.979356 0.769105 H -3.567388 -0.674917 0.707134 NMA-30water-NPT-pos-1_01337 FINAL SINGLE POINT ENERGY -248.226916161558 Magnitude (Debye) : 4.05346 C 0.222747 0.566221 0.594350 H 0.684686 -0.356394 1.067609 H 0.291350 1.401302 1.303515 H 0.833792 0.553193 -0.246003 C -1.201692 0.202202 0.254241 O -1.543922 -0.609414 -0.607028 N -2.083205 0.790879 1.051572 H -1.839633 1.579520 1.643261 C -3.430299 0.288588 1.196858 H -3.613234 0.019397 2.261827 H -4.143744 0.986298 0.765025 H -3.555869 -0.663331 0.715529 NMA-30water-NPT-pos-1_01338 FINAL SINGLE POINT ENERGY -248.228677933187 Magnitude (Debye) : 4.06324 C 0.227766 0.565648 0.592217 H 0.664191 -0.336095 1.058626 H 0.292962 1.416210 1.282344 H 0.857823 0.536963 -0.256268 C -1.200233 0.201249 0.257341 O -1.542554 -0.609931 -0.604693 N -2.080096 0.790331 1.054459 H -1.844392 1.592174 1.638874 C -3.433913 0.297128 1.194651 H -3.635291 0.034684 2.252640 H -4.135490 0.995106 0.763931 H -3.542715 -0.653163 0.717703 NMA-30water-NPT-pos-1_01339 FINAL SINGLE POINT ENERGY -248.230208500840 Magnitude (Debye) : 4.08264 C 0.232522 0.564087 0.590688 H 0.639551 -0.312806 1.055612 H 0.296920 1.428788 1.255830 H 0.885700 0.529874 -0.277643 C -1.198701 0.200442 0.260567 O -1.540976 -0.610257 -0.602341 N -2.077162 0.790028 1.057855 H -1.848862 1.601588 1.632949 C -3.437622 0.305578 1.192972 H -3.656796 0.057946 2.238988 H -4.130957 1.007137 0.764204 H -3.528947 -0.646109 0.712838 NMA-30water-NPT-pos-1_01340 FINAL SINGLE POINT ENERGY -248.230520742596 Magnitude (Debye) : 4.10654 C 0.237109 0.562111 0.588734 H 0.615242 -0.293956 1.062870 H 0.303376 1.439811 1.225143 H 0.910986 0.531313 -0.302191 C -1.197072 0.199852 0.263822 O -1.539235 -0.610421 -0.599967 N -2.074487 0.790018 1.061831 H -1.852756 1.607684 1.625438 C -3.441301 0.313925 1.191605 H -3.677630 0.087887 2.223966 H -4.130785 1.022929 0.764451 H -3.515540 -0.641902 0.701429 NMA-30water-NPT-pos-1_01341 FINAL SINGLE POINT ENERGY -248.230967955794 Magnitude (Debye) : 4.12790 C 0.241596 0.560222 0.585439 H 0.595315 -0.285860 1.083687 H 0.312300 1.450707 1.191975 H 0.928245 0.539873 -0.322858 C -1.195346 0.199553 0.267033 O -1.537371 -0.610448 -0.597583 N -2.072155 0.790261 1.066378 H -1.855549 1.611528 1.617118 C -3.444901 0.322154 1.190124 H -3.698012 0.122608 2.211586 H -4.134342 1.041871 0.763789 H -3.503444 -0.638460 0.685199 NMA-30water-NPT-pos-1_01342 FINAL SINGLE POINT ENERGY -248.232629661883 Magnitude (Debye) : 4.14117 C 0.246085 0.558548 0.580333 H 0.581492 -0.289595 1.118126 H 0.323474 1.462931 1.158123 H 0.934217 0.553421 -0.334990 C -1.193526 0.199599 0.270136 O -1.535406 -0.610353 -0.595194 N -2.070227 0.790649 1.071419 H -1.856604 1.614927 1.609243 C -3.448411 0.330284 1.188040 H -3.718216 0.160073 2.205362 H -4.139894 1.062368 0.761860 H -3.493598 -0.632908 0.666585 NMA-30water-NPT-pos-1_01343 FINAL SINGLE POINT ENERGY -248.234549175667 Magnitude (Debye) : 4.14477 C 0.250718 0.556788 0.573535 H 0.572825 -0.299874 1.162033 H 0.336476 1.477266 1.125066 H 0.928036 0.569372 -0.336726 C -1.191612 0.200012 0.273072 O -1.533342 -0.610126 -0.592791 N -2.068724 0.791058 1.076857 H -1.855374 1.619698 1.603007 C -3.451845 0.338384 1.185007 H -3.738155 0.198549 2.206641 H -4.145199 1.082405 0.758628 H -3.486902 -0.622797 0.648070 NMA-30water-NPT-pos-1_01344 FINAL SINGLE POINT ENERGY -248.235200471909 Magnitude (Debye) : 4.14051 C 0.255545 0.554519 0.565658 H 0.567241 -0.308574 1.208712 H 0.350645 1.493357 1.093699 H 0.911263 0.585023 -0.329221 C -1.189602 0.200781 0.275784 O -1.531166 -0.609739 -0.590353 N -2.067620 0.791405 1.082614 H -1.851629 1.626817 1.599005 C -3.455240 0.346576 1.180961 H -3.757088 0.236737 2.213771 H -4.148162 1.100202 0.754129 H -3.484130 -0.606973 0.631624 NMA-30water-NPT-pos-1_01345 FINAL SINGLE POINT ENERGY -248.233863573374 Magnitude (Debye) : 4.13142 C 0.260411 0.551502 0.557619 H 0.563027 -0.308738 1.251467 H 0.365083 1.509750 1.064345 H 0.887922 0.597882 -0.316896 C -1.187506 0.201879 0.278236 O -1.528869 -0.609164 -0.587856 N -2.066845 0.791693 1.088658 H -1.845580 1.635920 1.596975 C -3.458647 0.355049 1.176118 H -3.773761 0.273599 2.222834 H -4.147321 1.114684 0.748282 H -3.485863 -0.585968 0.618361 NMA-30water-NPT-pos-1_01346 FINAL SINGLE POINT ENERGY -248.231198871334 Magnitude (Debye) : 4.12022 C 0.264937 0.547751 0.550475 H 0.559338 -0.296281 1.285138 H 0.378750 1.524440 1.037002 H 0.864163 0.605959 -0.307204 C -1.185359 0.203284 0.280426 O -1.526461 -0.608385 -0.585283 N -2.066295 0.791999 1.094989 H -1.837849 1.645495 1.596010 C -3.462102 0.364050 1.170858 H -3.786881 0.308143 2.229376 H -4.142097 1.125740 0.740788 H -3.492449 -0.561944 0.608420 NMA-30water-NPT-pos-1_01347 FINAL SINGLE POINT ENERGY -248.229578358180 Magnitude (Debye) : 4.10880 C 0.268646 0.543475 0.545197 H 0.556160 -0.270123 1.306682 H 0.390647 1.535603 1.011566 H 0.846636 0.607895 -0.308612 C -1.183224 0.204995 0.282402 O -1.523967 -0.607415 -0.582638 N -2.065848 0.792418 1.101599 H -1.829280 1.653621 1.595069 C -3.465603 0.373846 1.165592 H -3.795593 0.339384 2.229953 H -4.132832 1.134266 0.731105 H -3.504000 -0.538209 0.601118 NMA-30water-NPT-pos-1_01348 FINAL SINGLE POINT ENERGY -248.230812883913 Magnitude (Debye) : 4.09830 C 0.271235 0.539029 0.542259 H 0.554228 -0.231994 1.315463 H 0.400004 1.542175 0.987924 H 0.839240 0.602719 -0.326046 C -1.181198 0.207039 0.284259 O -1.521435 -0.606292 -0.579952 N -2.065385 0.793010 1.108445 H -1.820708 1.658810 1.593466 C -3.469096 0.384658 1.160653 H -3.799768 0.366440 2.222988 H -4.120641 1.141999 0.718487 H -3.520389 -0.518270 0.595403 NMA-30water-NPT-pos-1_01349 FINAL SINGLE POINT ENERGY -248.233300597290 Magnitude (Debye) : 4.08948 C 0.272748 0.534910 0.541290 H 0.555043 -0.186382 1.313663 H 0.406405 1.544168 0.965929 H 0.840750 0.589538 -0.357051 C -1.179395 0.209459 0.286127 O -1.518924 -0.605072 -0.577281 N -2.064809 0.793755 1.115428 H -1.812772 1.660553 1.591146 C -3.472486 0.396578 1.156199 H -3.800098 0.388674 2.209062 H -4.107050 1.151093 0.702151 H -3.541239 -0.504593 0.590544 NMA-30water-NPT-pos-1_01350 FINAL SINGLE POINT ENERGY -248.234046924443 Magnitude (Debye) : 4.08267 C 0.273444 0.531720 0.541175 H 0.560936 -0.140382 1.306641 H 0.409821 1.542731 0.945382 H 0.846246 0.567743 -0.393369 C -1.177918 0.212290 0.288139 O -1.516490 -0.603815 -0.574686 N -2.064048 0.794550 1.122398 H -1.805809 1.659466 1.588704 C -3.475657 0.409530 1.152126 H -3.798045 0.405814 2.190827 H -4.093441 1.163445 0.681574 H -3.565854 -0.497583 0.586712 NMA-30water-NPT-pos-1_01351 FINAL SINGLE POINT ENERGY -248.232939334588 Magnitude (Debye) : 4.07776 C 0.273537 0.530035 0.540510 H 0.574801 -0.102468 1.302160 H 0.410565 1.539985 0.926045 H 0.850406 0.537493 -0.425802 C -1.176836 0.215533 0.290406 O -1.514168 -0.602560 -0.572217 N -2.063048 0.795222 1.129170 H -1.799846 1.657022 1.587177 C -3.478492 0.423310 1.148062 H -3.795640 0.418024 2.172483 H -4.080504 1.179979 0.656874 H -3.593151 -0.495477 0.585004 NMA-30water-NPT-pos-1_01352 FINAL SINGLE POINT ENERGY -248.232767654992 Magnitude (Debye) : 4.07407 C 0.273131 0.530151 0.538166 H 0.598842 -0.079117 1.306833 H 0.409217 1.538555 0.907669 H 0.849481 0.499840 -0.447488 C -1.176174 0.219126 0.292991 O -1.511969 -0.601319 -0.569892 N -2.061772 0.795579 1.135557 H -1.794711 1.654964 1.587674 C -3.480918 0.437682 1.143483 H -3.795050 0.425908 2.158579 H -4.067995 1.200275 0.629070 H -3.621696 -0.495202 0.586887 NMA-30water-NPT-pos-1_01353 FINAL SINGLE POINT ENERGY -248.234677011229 Magnitude (Debye) : 4.07017 C 0.272374 0.531853 0.533779 H 0.632510 -0.070948 1.321181 H 0.406537 1.540803 0.889956 H 0.841726 0.456511 -0.454837 C -1.175913 0.222947 0.295907 O -1.509893 -0.600074 -0.567699 N -2.060196 0.795471 1.141420 H -1.790249 1.654543 1.590956 C -3.482929 0.452462 1.137922 H -3.797946 0.430455 2.152151 H -4.054990 1.222780 0.600007 H -3.649866 -0.493596 0.593490 NMA-30water-NPT-pos-1_01354 FINAL SINGLE POINT ENERGY -248.236709707845 Magnitude (Debye) : 4.06470 C 0.271537 0.534519 0.527803 H 0.671858 -0.072870 1.339105 H 0.403345 1.547986 0.872449 H 0.827269 0.409570 -0.447523 C -1.176012 0.226821 0.299126 O -1.507937 -0.598785 -0.565602 N -2.058308 0.794846 1.146700 H -1.786510 1.655929 1.597144 C -3.484600 0.467543 1.131197 H -3.804915 0.432992 2.153103 H -4.040414 1.245452 0.571947 H -3.676091 -0.488353 0.605127 NMA-30water-NPT-pos-1_01355 FINAL SINGLE POINT ENERGY -248.236882653596 Magnitude (Debye) : 4.05827 C 0.270897 0.537514 0.521135 H 0.711294 -0.077976 1.352551 H 0.400410 1.559758 0.854429 H 0.807962 0.361036 -0.428373 C -1.176416 0.230561 0.302597 O -1.506110 -0.597410 -0.563559 N -2.056116 0.793754 1.151421 H -1.783790 1.658149 1.605711 C -3.486069 0.482875 1.123468 H -3.815367 0.435135 2.158178 H -4.023554 1.266487 0.547012 H -3.699079 -0.478510 0.621150 NMA-30water-NPT-pos-1_01356 FINAL SINGLE POINT ENERGY -248.234997979335 Magnitude (Debye) : 4.05420 C 0.270584 0.540459 0.514766 H 0.745643 -0.080616 1.355577 H 0.398386 1.574333 0.834930 H 0.787186 0.312431 -0.403176 C -1.177067 0.234002 0.306275 O -1.504440 -0.595926 -0.561534 N -2.053659 0.792319 1.155671 H -1.782483 1.659581 1.615762 C -3.487478 0.498441 1.115155 H -3.827985 0.438686 2.162595 H -4.004360 1.284842 0.526696 H -3.717990 -0.464560 0.640033 NMA-30water-NPT-pos-1_01357 FINAL SINGLE POINT ENERGY -248.232357899835 Magnitude (Debye) : 4.05694 C 0.270547 0.543271 0.509590 H 0.771154 -0.077312 1.345611 H 0.397818 1.589198 0.812920 H 0.769239 0.264442 -0.379699 C -1.177900 0.237027 0.310134 O -1.502973 -0.594333 -0.559510 N -2.051019 0.790684 1.159566 H -1.782855 1.658699 1.626423 C -3.488931 0.514232 1.106774 H -3.841332 0.445437 2.162040 H -3.983503 1.300495 0.511551 H -3.732502 -0.448253 0.659612 NMA-30water-NPT-pos-1_01358 FINAL SINGLE POINT ENERGY -248.230677616462 Magnitude (Debye) : 4.06979 C 0.270643 0.546057 0.506184 H 0.785805 -0.066718 1.323329 H 0.399162 1.601997 0.787529 H 0.757821 0.217200 -0.365111 C -1.178841 0.239577 0.314177 O -1.501771 -0.592668 -0.557493 N -2.048322 0.788965 1.163218 H -1.784869 1.654683 1.637164 C -3.490459 0.530225 1.098816 H -3.854294 0.456952 2.153929 H -3.962269 1.314440 0.501091 H -3.742766 -0.432081 0.677459 NMA-30water-NPT-pos-1_01359 FINAL SINGLE POINT ENERGY -248.230284834519 Magnitude (Debye) : 4.09439 C 0.270779 0.548946 0.504540 H 0.789503 -0.049511 1.292333 H 0.402811 1.611227 0.758228 H 0.754131 0.171474 -0.362584 C -1.179797 0.241634 0.318407 O -1.500900 -0.590982 -0.555505 N -2.045722 0.787228 1.166711 H -1.788107 1.647662 1.647936 C -3.492012 0.546343 1.091645 H -3.866300 0.474385 2.137886 H -3.942282 1.328434 0.493913 H -3.749206 -0.418439 0.691344 NMA-30water-NPT-pos-1_01360 FINAL SINGLE POINT ENERGY -248.229575137274 Magnitude (Debye) : 4.13039 C 0.270930 0.551981 0.503974 H 0.784318 -0.028444 1.258933 H 0.409073 1.616567 0.724891 H 0.756270 0.129678 -0.370083 C -1.180648 0.243205 0.322801 O -1.500409 -0.589321 -0.553561 N -2.043372 0.785483 1.170093 H -1.791812 1.638581 1.659117 C -3.493460 0.562432 1.085418 H -3.877391 0.498349 2.115709 H -3.925089 1.344433 0.488087 H -3.752233 -0.408663 0.699688 NMA-30water-NPT-pos-1_01361 FINAL SINGLE POINT ENERGY -248.227464735687 Magnitude (Debye) : 4.17376 C 0.271025 0.555155 0.503345 H 0.774520 -0.008234 1.231658 H 0.418147 1.618841 0.687789 H 0.760647 0.095356 -0.382546 C -1.181266 0.244285 0.327281 O -1.500322 -0.587704 -0.551663 N -2.041408 0.783709 1.173394 H -1.795025 1.628785 1.671291 C -3.494630 0.578277 1.080036 H -3.888220 0.528878 2.091014 H -3.911690 1.363808 0.481771 H -3.752063 -0.402411 0.701827 NMA-30water-NPT-pos-1_01362 FINAL SINGLE POINT ENERGY -248.225541418154 Magnitude (Debye) : 4.21608 C 0.270898 0.558470 0.501454 H 0.765483 0.005676 1.219404 H 0.430084 1.619653 0.647538 H 0.763811 0.071759 -0.394776 C -1.181535 0.244853 0.331705 O -1.500641 -0.586114 -0.549790 N -2.039933 0.781894 1.176646 H -1.796803 1.619459 1.684945 C -3.495359 0.593665 1.075163 H -3.899888 0.565489 2.068412 H -3.902210 1.386658 0.473837 H -3.748746 -0.397785 0.698012 NMA-30water-NPT-pos-1_01363 FINAL SINGLE POINT ENERGY -248.226362750022 Magnitude (Debye) : 4.24722 C 0.270456 0.561826 0.497507 H 0.760812 0.010199 1.227395 H 0.444758 1.620739 0.605057 H 0.763425 0.060802 -0.402963 C -1.181380 0.244873 0.335901 O -1.501358 -0.584508 -0.547911 N -2.039017 0.780067 1.179912 H -1.796426 1.611150 1.700179 C -3.495546 0.608465 1.070356 H -3.913481 0.607321 2.052029 H -3.895874 1.411623 0.464161 H -3.742385 -0.392089 0.689185 NMA-30water-NPT-pos-1_01364 FINAL SINGLE POINT ENERGY -248.229526323616 Magnitude (Debye) : 4.26019 C 0.269883 0.564892 0.491446 H 0.759772 0.007332 1.253643 H 0.461808 1.623243 0.561524 H 0.758536 0.062671 -0.405104 C -1.180780 0.244318 0.339699 O -1.502463 -0.582838 -0.545990 N -2.038692 0.778317 1.183288 H -1.793527 1.603583 1.716590 C -3.495199 0.622657 1.065268 H -3.929355 0.653246 2.043712 H -3.891317 1.436365 0.453416 H -3.733365 -0.382790 0.676672 NMA-30water-NPT-pos-1_01365 FINAL SINGLE POINT ENERGY -248.232316732037 Magnitude (Debye) : 4.25400 C 0.269557 0.567253 0.483858 H 0.758327 0.002928 1.290227 H 0.480543 1.627213 0.518339 H 0.749598 0.075753 -0.401197 C -1.179764 0.243203 0.342983 O -1.503961 -0.581074 -0.544002 N -2.038944 0.776771 1.186888 H -1.788102 1.595883 1.733376 C -3.494450 0.636338 1.059801 H -3.946615 0.701826 2.042070 H -3.887038 1.458404 0.442570 H -3.722480 -0.368268 0.661870 NMA-30water-NPT-pos-1_01366 FINAL SINGLE POINT ENERGY -248.233145213627 Magnitude (Debye) : 4.23340 C 0.269782 0.568710 0.475622 H 0.752275 0.003123 1.327794 H 0.499874 1.631619 0.477081 H 0.738490 0.096655 -0.393484 C -1.178408 0.241605 0.345714 O -1.505873 -0.579228 -0.541938 N -2.039718 0.775556 1.190816 H -1.780415 1.587045 1.749633 C -3.493523 0.649702 1.054112 H -3.963322 0.751233 2.043244 H -3.881767 1.475886 0.432385 H -3.710930 -0.348246 0.645986 NMA-30water-NPT-pos-1_01367 FINAL SINGLE POINT ENERGY -248.232237834477 Magnitude (Debye) : 4.20631 C 0.270637 0.569397 0.467665 H 0.739093 0.012124 1.358723 H 0.518394 1.634882 0.439423 H 0.728392 0.120451 -0.386450 C -1.176820 0.239673 0.347934 O -1.508239 -0.577350 -0.539814 N -2.040922 0.774762 1.195135 H -1.770866 1.576400 1.764660 C -3.492656 0.663008 1.048503 H -3.977255 0.799341 2.042757 H -3.874699 1.488040 0.423093 H -3.700222 -0.323863 0.629856 NMA-30water-NPT-pos-1_01368 FINAL SINGLE POINT ENERGY -248.231202085497 Magnitude (Debye) : 4.18075 C 0.271985 0.569684 0.460796 H 0.718232 0.031792 1.378183 H 0.534588 1.635612 0.406973 H 0.723108 0.141547 -0.385803 C -1.175131 0.237602 0.349739 O -1.511110 -0.575516 -0.537669 N -2.042431 0.774417 1.199850 H -1.759873 1.563878 1.778160 C -3.492024 0.676524 1.043294 H -3.986665 0.844010 2.037118 H -3.865545 1.495320 0.414262 H -3.691960 -0.297407 0.613886 NMA-30water-NPT-pos-1_01369 FINAL SINGLE POINT ENERGY -248.231588980266 Magnitude (Debye) : 4.16243 C 0.273601 0.569967 0.455493 H 0.690880 0.061851 1.384352 H 0.547092 1.633173 0.381033 H 0.725517 0.155396 -0.395734 C -1.173470 0.235599 0.351229 O -1.514519 -0.573794 -0.535549 N -2.044085 0.774479 1.204900 H -1.747778 1.550015 1.790289 C -3.491670 0.690450 1.038726 H -3.990712 0.883411 2.024657 H -3.854473 1.499278 0.404837 H -3.687589 -0.271687 0.598189 NMA-30water-NPT-pos-1_01370 FINAL SINGLE POINT ENERGY -248.232961569100 Magnitude (Debye) : 4.15358 C 0.275315 0.570489 0.451628 H 0.659765 0.100072 1.378666 H 0.554904 1.627942 0.362360 H 0.735855 0.160198 -0.415770 C -1.171958 0.233831 0.352466 O -1.518474 -0.572220 -0.533496 N -2.045694 0.774846 1.210170 H -1.734819 1.535758 1.801560 C -3.491496 0.704857 1.034891 H -3.989639 0.916305 2.005769 H -3.841943 1.502177 0.393356 H -3.688123 -0.249120 0.582888 NMA-30water-NPT-pos-1_01371 FINAL SINGLE POINT ENERGY -248.233056104122 Magnitude (Debye) : 4.15226 C 0.277029 0.571329 0.448426 H 0.628992 0.142385 1.366226 H 0.557494 1.621317 0.350998 H 0.751569 0.157005 -0.440452 C -1.170702 0.232411 0.353448 O -1.522956 -0.570796 -0.531535 N -2.047055 0.775388 1.215522 H -1.721202 1.522154 1.812622 C -3.491302 0.719649 1.031674 H -3.984819 0.942241 1.982881 H -3.828464 1.506338 0.378414 H -3.693963 -0.230892 0.568470 NMA-30water-NPT-pos-1_01372 FINAL SINGLE POINT ENERGY -248.231023990752 Magnitude (Debye) : 4.15308 C 0.278624 0.572505 0.444707 H 0.603579 0.183368 1.355621 H 0.554804 1.615503 0.346266 H 0.768891 0.148317 -0.462285 C -1.169799 0.231392 0.354122 O -1.527929 -0.569491 -0.529678 N -2.047982 0.775982 1.220831 H -1.707229 1.510009 1.823981 C -3.490848 0.734604 1.028723 H -3.978643 0.961655 1.960134 H -3.814335 1.513350 0.359279 H -3.704860 -0.216621 0.555936 NMA-30water-NPT-pos-1_01373 FINAL SINGLE POINT ENERGY -248.229240569262 Magnitude (Debye) : 4.14992 C 0.279946 0.574000 0.439347 H 0.588116 0.217841 1.356264 H 0.547163 1.613043 0.346927 H 0.784486 0.136699 -0.474846 C -1.169334 0.230780 0.354418 O -1.533358 -0.568268 -0.527919 N -2.048313 0.776536 1.226010 H -1.693420 1.499660 1.835776 C -3.489928 0.749458 1.025512 H -3.974064 0.975744 1.942464 H -3.799488 1.523515 0.336422 H -3.720024 -0.204724 0.546629 NMA-30water-NPT-pos-1_01374 FINAL SINGLE POINT ENERGY -248.230353983581 Magnitude (Debye) : 4.13864 C 0.280919 0.575676 0.431844 H 0.584657 0.243348 1.372563 H 0.535104 1.616036 0.351495 H 0.796240 0.124120 -0.474272 C -1.169365 0.230559 0.354284 O -1.539222 -0.567088 -0.526249 N -2.047924 0.777005 1.231015 H -1.680537 1.490955 1.847714 C -3.488428 0.764012 1.021507 H -3.973624 0.986016 1.933831 H -3.783569 1.535855 0.311601 H -3.738336 -0.193199 0.541836 NMA-30water-NPT-pos-1_01375 FINAL SINGLE POINT ENERGY -248.233375037257 Magnitude (Debye) : 4.11836 C 0.281628 0.577287 0.422643 H 0.591737 0.261093 1.400102 H 0.519165 1.625219 0.358553 H 0.803479 0.111724 -0.459599 C -1.169913 0.230703 0.353724 O -1.545518 -0.565932 -0.524659 N -2.046740 0.777372 1.235837 H -1.669454 1.483462 1.859228 C -3.486394 0.778187 1.016413 H -3.978276 0.993668 1.935185 H -3.766202 1.548699 0.287393 H -3.758572 -0.180391 0.542404 NMA-30water-NPT-pos-1_01376 FINAL SINGLE POINT ENERGY -248.235536614321 Magnitude (Debye) : 4.09215 C 0.282206 0.578686 0.412840 H 0.605712 0.274129 1.428951 H 0.499771 1.639434 0.366887 H 0.807007 0.099702 -0.432740 C -1.170968 0.231197 0.352797 O -1.552266 -0.564797 -0.523156 N -2.044741 0.777633 1.240472 H -1.660954 1.476763 1.869745 C -3.484031 0.792025 1.010306 H -3.986895 0.999318 1.943759 H -3.747268 1.560447 0.266435 H -3.779597 -0.165472 0.548512 NMA-30water-NPT-pos-1_01377 FINAL SINGLE POINT ENERGY -248.235555763877 Magnitude (Debye) : 4.06669 C 0.282684 0.579982 0.403701 H 0.622684 0.285262 1.449550 H 0.477307 1.655884 0.375401 H 0.809101 0.087153 -0.398294 C -1.172481 0.232032 0.351601 O -1.559501 -0.563693 -0.521761 N -2.041973 0.777780 1.244908 H -1.655535 1.470698 1.878916 C -3.481617 0.805625 1.003574 H -3.996919 1.003265 1.954433 H -3.727024 1.570168 0.250699 H -3.800479 -0.148596 0.559611 NMA-30water-NPT-pos-1_01378 FINAL SINGLE POINT ENERGY -248.234185876008 Magnitude (Debye) : 4.04977 C 0.282914 0.581511 0.396353 H 0.639488 0.296284 1.455744 H 0.452316 1.671095 0.382988 H 0.813176 0.072181 -0.362758 C -1.174375 0.233193 0.350233 O -1.567250 -0.562625 -0.520497 N -2.038530 0.777784 1.249109 H -1.653286 1.465462 1.886722 C -3.479366 0.819061 0.996754 H -4.005508 1.005935 1.961949 H -3.706084 1.577895 0.241019 H -3.820511 -0.130790 0.574506 NMA-30water-NPT-pos-1_01379 FINAL SINGLE POINT ENERGY -248.233148634553 Magnitude (Debye) : 4.04724 C 0.282649 0.583652 0.391588 H 0.653960 0.308003 1.445306 H 0.425641 1.682047 0.388476 H 0.822610 0.052770 -0.332548 C -1.176537 0.234632 0.348756 O -1.575507 -0.561576 -0.519380 N -2.034533 0.777597 1.253008 H -1.653874 1.461540 1.893440 C -3.477342 0.832324 0.990378 H -4.010420 1.008115 1.962528 H -3.685306 1.584653 0.236921 H -3.839178 -0.113611 0.591566 NMA-30water-NPT-pos-1_01380 FINAL SINGLE POINT ENERGY -248.233228157441 Magnitude (Debye) : 4.06133 C 0.281700 0.586599 0.389651 H 0.665014 0.320401 1.419764 H 0.398429 1.687041 0.390668 H 0.838752 0.028583 -0.311248 C -1.178844 0.236258 0.347183 O -1.584236 -0.560499 -0.518410 N -2.030125 0.777162 1.256537 H -1.656668 1.459533 1.899471 C -3.475458 0.845297 0.984884 H -4.010453 1.010962 1.954591 H -3.665651 1.592227 0.236775 H -3.856048 -0.098626 0.608997 NMA-30water-NPT-pos-1_01381 FINAL SINGLE POINT ENERGY -248.233042403632 Magnitude (Debye) : 4.08997 C 0.280051 0.590216 0.390129 H 0.672823 0.332691 1.384304 H 0.372024 1.686128 0.388447 H 0.859651 0.002242 -0.298364 C -1.181170 0.237939 0.345481 O -1.593378 -0.559327 -0.517569 N -2.025462 0.776443 1.259648 H -1.660924 1.459913 1.905106 C -3.473525 0.857770 0.980542 H -4.005626 1.015907 1.938964 H -3.648005 1.602624 0.238323 H -3.870646 -0.086863 0.625134 NMA-30water-NPT-pos-1_01382 FINAL SINGLE POINT ENERGY -248.230893825844 Magnitude (Debye) : 4.12606 C 0.277779 0.594108 0.392089 H 0.679010 0.343347 1.347566 H 0.347793 1.681104 0.380893 H 0.880975 -0.021498 -0.290871 C -1.183411 0.239523 0.343593 O -1.602876 -0.557985 -0.516825 N -2.020711 0.775446 1.262341 H -1.665965 1.462813 1.910304 C -3.471316 0.869487 0.977385 H -3.997201 1.024519 1.918788 H -3.632993 1.617266 0.239513 H -3.882365 -0.078423 0.638633 NMA-30water-NPT-pos-1_01383 FINAL SINGLE POINT ENERGY -248.227487441487 Magnitude (Debye) : 4.15865 C 0.274918 0.597812 0.394381 H 0.686421 0.350408 1.320222 H 0.326950 1.675003 0.367405 H 0.898085 -0.037822 -0.285618 C -1.185489 0.240859 0.341474 O -1.612687 -0.556404 -0.516147 N -2.016041 0.774227 1.264667 H -1.671280 1.467913 1.914613 C -3.468608 0.880230 0.975183 H -3.987483 1.038325 1.899016 H -3.620824 1.636236 0.239327 H -3.890497 -0.072464 0.648566 NMA-30water-NPT-pos-1_01384 FINAL SINGLE POINT ENERGY -248.225766386470 Magnitude (Debye) : 4.17677 C 0.271464 0.600924 0.396069 H 0.697641 0.352465 1.310986 H 0.310435 1.671077 0.347829 H 0.907531 -0.043386 -0.280612 C -1.187358 0.241827 0.339111 O -1.622782 -0.554536 -0.515513 N -2.011620 0.772885 1.266715 H -1.676497 1.474530 1.917296 C -3.465228 0.889880 0.973525 H -3.979158 1.058543 1.885099 H -3.611294 1.658058 0.238090 H -3.894410 -0.067521 0.654434 NMA-30water-NPT-pos-1_01385 FINAL SINGLE POINT ENERGY -248.227214440656 Magnitude (Debye) : 4.17409 C 0.267527 0.603137 0.396861 H 0.712624 0.350007 1.321547 H 0.298845 1.671469 0.322585 H 0.907635 -0.036892 -0.275231 C -1.189006 0.242357 0.336548 O -1.633151 -0.552356 -0.514918 N -2.007602 0.771542 1.268579 H -1.681296 1.481855 1.917588 C -3.461118 0.898454 0.972032 H -3.974118 1.085691 1.880772 H -3.603909 1.680211 0.237079 H -3.893767 -0.062002 0.656150 NMA-30water-NPT-pos-1_01386 FINAL SINGLE POINT ENERGY -248.230009601616 Magnitude (Debye) : 4.15161 C 0.263374 0.604313 0.397161 H 0.728017 0.345602 1.345800 H 0.292422 1.676210 0.292759 H 0.898610 -0.019163 -0.270125 C -1.190453 0.242436 0.333875 O -1.643792 -0.549869 -0.514379 N -2.004129 0.770312 1.270337 H -1.685297 1.489225 1.914968 C -3.456377 0.906102 0.970583 H -3.972359 1.119168 1.886069 H -3.598061 1.700037 0.237750 H -3.888700 -0.054637 0.653979 NMA-30water-NPT-pos-1_01387 FINAL SINGLE POINT ENERGY -248.231689237610 Magnitude (Debye) : 4.11725 C 0.259264 0.604580 0.397702 H 0.739140 0.342554 1.374284 H 0.291020 1.683201 0.260068 H 0.882565 0.006946 -0.267199 C -1.191740 0.242092 0.331210 O -1.654692 -0.547096 -0.513929 N -2.001302 0.769280 1.272029 H -1.688011 1.496301 1.909302 C -3.451224 0.913068 0.969371 H -3.971956 1.157121 1.897302 H -3.593131 1.715530 0.241053 H -3.879853 -0.044805 0.648432 NMA-30water-NPT-pos-1_01388 FINAL SINGLE POINT ENERGY -248.231666335423 Magnitude (Debye) : 4.08229 C 0.255281 0.604325 0.399185 H 0.742179 0.343542 1.398575 H 0.294095 1.689205 0.226690 H 0.863276 0.036877 -0.269504 C -1.192918 0.241385 0.328667 O -1.665813 -0.544063 -0.513602 N -1.999172 0.768488 1.273648 H -1.688841 1.503122 1.900850 C -3.445871 0.919637 0.968770 H -3.970142 1.196790 1.909056 H -3.588540 1.725800 0.247031 H -3.868311 -0.032680 0.640122 NMA-30water-NPT-pos-1_01389 FINAL SINGLE POINT ENERGY -248.231239754123 Magnitude (Debye) : 4.05694 C 0.251327 0.604053 0.402103 H 0.735117 0.350082 1.413081 H 0.300749 1.691192 0.194967 H 0.845274 0.065375 -0.280500 C -1.194051 0.240377 0.326341 O -1.677087 -0.540788 -0.513429 N -1.997730 0.767938 1.275160 H -1.687164 1.510034 1.890148 C -3.440447 0.926069 0.969169 H -3.964546 1.235144 1.916439 H -3.583797 1.731206 0.254721 H -3.855462 -0.019147 0.629674 NMA-30water-NPT-pos-1_01390 FINAL SINGLE POINT ENERGY -248.231917040822 Magnitude (Debye) : 4.04688 C 0.247274 0.604163 0.406588 H 0.717831 0.362509 1.415359 H 0.309847 1.687352 0.167052 H 0.831957 0.088312 -0.302212 C -1.195234 0.239122 0.324290 O -1.688432 -0.537279 -0.513434 N -1.996920 0.767618 1.276526 H -1.682462 1.517475 1.877819 C -3.434988 0.932542 0.970857 H -3.953892 1.269468 1.916413 H -3.578523 1.733193 0.262324 H -3.842787 -0.005499 0.617713 NMA-30water-NPT-pos-1_01391 FINAL SINGLE POINT ENERGY -248.233377122062 Magnitude (Debye) : 4.05182 C 0.243107 0.604780 0.412262 H 0.692038 0.380057 1.406223 H 0.320169 1.677545 0.144605 H 0.823791 0.104277 -0.333129 C -1.196596 0.237659 0.322544 O -1.699766 -0.533542 -0.513634 N -1.996645 0.767520 1.277732 H -1.674475 1.525716 1.864387 C -3.429465 0.939131 0.973958 H -3.938236 1.297785 1.908280 H -3.572432 1.733824 0.267625 H -3.831608 0.007055 0.604941 NMA-30water-NPT-pos-1_01392 FINAL SINGLE POINT ENERGY -248.233517216279 Magnitude (Debye) : 4.06587 C 0.238904 0.605770 0.418206 H 0.661246 0.400928 1.390075 H 0.330556 1.663320 0.128572 H 0.818433 0.114378 -0.368030 C -1.198293 0.236023 0.321110 O -1.711011 -0.529579 -0.514037 N -1.996768 0.767658 1.278794 H -1.663307 1.534649 1.850145 C -3.423820 0.945806 0.978368 H -3.918963 1.319156 1.893757 H -3.565262 1.735027 0.268646 H -3.822868 0.017863 0.592244 NMA-30water-NPT-pos-1_01393 FINAL SINGLE POINT ENERGY -248.231033215851 Magnitude (Debye) : 4.08011 C 0.234683 0.606890 0.423146 H 0.630506 0.422466 1.374938 H 0.340017 1.647645 0.119088 H 0.812624 0.120631 -0.400095 C -1.200497 0.234260 0.319990 O -1.722106 -0.525406 -0.514651 N -1.997123 0.768076 1.279761 H -1.649454 1.543762 1.835165 C -3.417989 0.952465 0.983713 H -3.898676 1.333882 1.876800 H -3.556698 1.737822 0.264361 H -3.817031 0.027068 0.580743 NMA-30water-NPT-pos-1_01394 FINAL SINGLE POINT ENERGY -248.227657467121 Magnitude (Debye) : 4.08676 C 0.230336 0.607887 0.425801 H 0.605273 0.441788 1.370529 H 0.347792 1.634344 0.115559 H 0.803901 0.124618 -0.423320 C -1.203373 0.232438 0.319188 O -1.733004 -0.521051 -0.515490 N -1.997529 0.768828 1.280694 H -1.633729 1.552301 1.819430 C -3.411923 0.958983 0.989373 H -3.880827 1.343468 1.862966 H -3.546365 1.741940 0.255127 H -3.814130 0.035456 0.571707 NMA-30water-NPT-pos-1_01395 FINAL SINGLE POINT ENERGY -248.226606418142 Magnitude (Debye) : 4.08207 C 0.225766 0.608519 0.425398 H 0.589038 0.456938 1.383004 H 0.353357 1.627158 0.116990 H 0.791296 0.127012 -0.433822 C -1.207067 0.230646 0.318720 O -1.743674 -0.516563 -0.516569 N -1.997804 0.769969 1.281658 H -1.617110 1.559534 1.803020 C -3.405616 0.965261 0.994633 H -3.868856 1.350059 1.857808 H -3.533936 1.746071 0.242593 H -3.813919 0.044038 0.566363 NMA-30water-NPT-pos-1_01396 FINAL SINGLE POINT ENERGY -248.228372818755 Magnitude (Debye) : 4.06613 C 0.221037 0.608589 0.422088 H 0.581484 0.467659 1.409901 H 0.356336 1.628501 0.122479 H 0.775367 0.127580 -0.430294 C -1.211676 0.228977 0.318601 O -1.754088 -0.511996 -0.517904 N -1.997780 0.771525 1.282703 H -1.600540 1.565009 1.786240 C -3.399148 0.971299 0.998949 H -3.864797 1.355292 1.864365 H -3.519272 1.748565 0.229148 H -3.816031 0.053565 0.565664 NMA-30water-NPT-pos-1_01397 FINAL SINGLE POINT ENERGY -248.230481209601 Magnitude (Debye) : 4.04179 C 0.216310 0.608061 0.416790 H 0.579420 0.474844 1.441704 H 0.356358 1.638390 0.131571 H 0.758075 0.125260 -0.414120 C -1.217237 0.227513 0.318835 O -1.764205 -0.507402 -0.519500 N -1.997302 0.773481 1.283855 H -1.584759 1.568706 1.769651 C -3.392717 0.977225 1.002153 H -3.868208 1.359317 1.881286 H -3.502517 1.748151 0.217188 H -3.820083 0.064216 0.570122 NMA-30water-NPT-pos-1_01398 FINAL SINGLE POINT ENERGY -248.231042584343 Magnitude (Debye) : 4.01417 C 0.211663 0.607159 0.410687 H 0.579151 0.479509 1.467866 H 0.353015 1.654279 0.144191 H 0.742624 0.118231 -0.389279 C -1.223720 0.226308 0.319393 O -1.773975 -0.502818 -0.521351 N -1.996246 0.775784 1.285124 H -1.570224 1.571058 1.754047 C -3.386604 0.983249 1.004463 H -3.876452 1.361000 1.903472 H -3.484135 1.744418 0.208497 H -3.825751 0.075510 0.579741 NMA-30water-NPT-pos-1_01399 FINAL SINGLE POINT ENERGY -248.230385570349 Magnitude (Debye) : 3.98977 C 0.207012 0.606318 0.404880 H 0.577868 0.482305 1.480823 H 0.345975 1.671962 0.160231 H 0.732998 0.104168 -0.361621 C -1.231035 0.225378 0.320210 O -1.783351 -0.498265 -0.523438 N -1.994537 0.778352 1.286516 H -1.557107 1.572820 1.740340 C -3.381088 0.989551 1.006309 H -3.886032 1.358993 1.924613 H -3.464893 1.737994 0.203847 H -3.832778 0.086439 0.594047 NMA-30water-NPT-pos-1_01400 FINAL SINGLE POINT ENERGY -248.230271782625 Magnitude (Debye) : 3.97475 C 0.202183 0.606000 0.400172 H 0.573954 0.483492 1.477039 H 0.335184 1.687001 0.179125 H 0.732710 0.081202 -0.336868 C -1.239050 0.224712 0.321182 O -1.792301 -0.493755 -0.525733 N -1.992154 0.781103 1.288053 H -1.545397 1.574818 1.729397 C -3.376389 0.996200 1.008154 H -3.893849 1.352656 1.939483 H -3.445784 1.730440 0.202872 H -3.840917 0.095783 0.612215 NMA-30water-NPT-pos-1_01401 FINAL SINGLE POINT ENERGY -248.231497754145 Magnitude (Debye) : 3.97326 C 0.197062 0.606450 0.396865 H 0.566945 0.482998 1.456933 H 0.320993 1.695975 0.199668 H 0.742884 0.049623 -0.317824 C -1.247595 0.224274 0.322183 O -1.800820 -0.489295 -0.528203 N -1.989131 0.783977 1.289771 H -1.535055 1.577662 1.721891 C -3.372639 1.003119 1.010389 H -3.897875 1.342402 1.945098 H -3.427913 1.723902 0.204253 H -3.849816 0.102503 0.633223 NMA-30water-NPT-pos-1_01402 FINAL SINGLE POINT ENERGY -248.232525642525 Magnitude (Debye) : 3.98620 C 0.191694 0.607539 0.394659 H 0.557558 0.480432 1.424805 H 0.304176 1.697281 0.220093 H 0.761209 0.012958 -0.303259 C -1.256470 0.224030 0.323079 O -1.808928 -0.484896 -0.530813 N -1.985548 0.786950 1.291731 H -1.526165 1.581523 1.718181 C -3.369890 1.010106 1.013249 H -3.897403 1.329677 1.941085 H -3.412363 1.720524 0.206222 H -3.858899 0.106082 0.655993 NMA-30water-NPT-pos-1_01403 FINAL SINGLE POINT ENERGY -248.231157702803 Magnitude (Debye) : 4.00986 C 0.186192 0.608825 0.392795 H 0.547745 0.475050 1.388753 H 0.285834 1.691497 0.238285 H 0.783025 -0.023025 -0.289760 C -1.265455 0.223957 0.323751 O -1.816675 -0.480578 -0.533531 N -1.981525 0.790038 1.294002 H -1.518962 1.586084 1.718289 C -3.368114 1.016886 1.016759 H -3.893142 1.316803 1.929724 H -3.400072 1.721751 0.207299 H -3.867320 0.106693 0.679460 NMA-30water-NPT-pos-1_01404 FINAL SINGLE POINT ENERGY -248.227448363660 Magnitude (Debye) : 4.03675 C 0.180606 0.609727 0.390336 H 0.540408 0.465820 1.359526 H 0.267262 1.681270 0.252108 H 0.803406 -0.052485 -0.274360 C -1.274322 0.224051 0.324097 O -1.824131 -0.476365 -0.536326 N -1.977220 0.793289 1.296657 H -1.513749 1.590683 1.721966 C -3.367198 1.023177 1.020689 H -3.887152 1.306710 1.915698 H -3.391757 1.727787 0.206953 H -3.874054 0.105097 0.702581 NMA-30water-NPT-pos-1_01405 FINAL SINGLE POINT ENERGY -248.224168886454 Magnitude (Debye) : 4.05716 C 0.174922 0.609678 0.386556 H 0.538115 0.451884 1.346696 H 0.249775 1.670608 0.259774 H 0.818589 -0.071103 -0.255833 C -1.282849 0.224316 0.324042 O -1.831374 -0.472282 -0.539167 N -1.972820 0.796758 1.299750 H -1.510735 1.594566 1.728807 C -3.366950 1.028749 1.024610 H -3.882364 1.302460 1.905099 H -3.387872 1.737520 0.205816 H -3.878080 0.102367 0.724353 NMA-30water-NPT-pos-1_01406 FINAL SINGLE POINT ENERGY -248.223670217333 Magnitude (Debye) : 4.06304 C 0.169197 0.608199 0.381368 H 0.541080 0.433492 1.353141 H 0.234535 1.663467 0.260227 H 0.826521 -0.076754 -0.234772 C -1.290824 0.224757 0.323525 O -1.838460 -0.468338 -0.542015 N -1.968522 0.800484 1.303299 H -1.509878 1.597132 1.738360 C -3.367141 1.033466 1.028082 H -3.881379 1.306444 1.903253 H -3.388580 1.748957 0.205308 H -3.878600 0.099567 0.743869 NMA-30water-NPT-pos-1_01407 FINAL SINGLE POINT ENERGY -248.225113686170 Magnitude (Debye) : 4.05150 C 0.163614 0.605011 0.375423 H 0.546500 0.412544 1.373390 H 0.222390 1.662013 0.253370 H 0.827016 -0.069661 -0.213304 C -1.298064 0.225363 0.322504 O -1.845418 -0.464521 -0.544828 N -1.964521 0.804468 1.307271 H -1.510828 1.598093 1.750226 C -3.367622 1.037324 1.030917 H -3.884901 1.319485 1.911970 H -3.393763 1.759925 0.206972 H -3.875226 0.097498 0.760415 NMA-30water-NPT-pos-1_01408 FINAL SINGLE POINT ENERGY -248.226176615925 Magnitude (Debye) : 4.02639 C 0.158342 0.600177 0.369735 H 0.550245 0.391939 1.397941 H 0.213769 1.665550 0.240041 H 0.821856 -0.052427 -0.194852 C -1.304429 0.226119 0.320951 O -1.852254 -0.460797 -0.547557 N -1.960998 0.808673 1.311589 H -1.512954 1.597503 1.764108 C -3.368389 1.040452 1.033317 H -3.891148 1.340453 1.928476 H -3.403063 1.768686 0.211866 H -3.868110 0.096539 0.773550 NMA-30water-NPT-pos-1_01409 FINAL SINGLE POINT ENERGY -248.225808671769 Magnitude (Debye) : 3.99638 C 0.153376 0.594146 0.365277 H 0.548833 0.374475 1.418139 H 0.208681 1.670933 0.221752 H 0.814755 -0.029790 -0.183858 C -1.309842 0.227017 0.318869 O -1.858965 -0.457124 -0.550161 N -1.958119 0.813035 1.316142 H -1.515466 1.595668 1.779807 C -3.369538 1.043066 1.035763 H -3.896886 1.366715 1.947116 H -3.415936 1.774298 0.220198 H -3.857952 0.096571 0.783121 NMA-30water-NPT-pos-1_01410 FINAL SINGLE POINT ENERGY -248.225237977086 Magnitude (Debye) : 3.97187 C 0.148535 0.587595 0.362771 H 0.540290 0.362184 1.428249 H 0.206785 1.674133 0.200351 H 0.810524 -0.007566 -0.184973 C -1.314283 0.228068 0.316307 O -1.865554 -0.453466 -0.552604 N -1.956017 0.817472 1.320789 H -1.517594 1.592961 1.797147 C -3.371158 1.045398 1.038808 H -3.899030 1.395029 1.962112 H -3.431710 1.776719 0.231236 H -3.845894 0.097025 0.789237 NMA-30water-NPT-pos-1_01411 FINAL SINGLE POINT ENERGY -248.226488189037 Magnitude (Debye) : 3.96117 C 0.143639 0.581124 0.362553 H 0.524237 0.356127 1.425697 H 0.207514 1.671825 0.177699 H 0.812781 0.009674 -0.201236 C -1.317791 0.229322 0.313366 O -1.872033 -0.449799 -0.554867 N -1.954778 0.821901 1.325372 H -1.518769 1.589595 1.815868 C -3.373278 1.047630 1.042913 H -3.895668 1.422315 1.969425 H -3.449645 1.776684 0.243444 H -3.833311 0.097089 0.792241 NMA-30water-NPT-pos-1_01412 FINAL SINGLE POINT ENERGY -248.229495195039 Magnitude (Debye) : 3.96797 C 0.138735 0.574998 0.364416 H 0.501804 0.356358 1.411004 H 0.210201 1.662343 0.155416 H 0.821270 0.020871 -0.231966 C -1.320458 0.230862 0.310195 O -1.878425 -0.446117 -0.556939 N -1.954434 0.826250 1.329727 H -1.518747 1.585487 1.835533 C -3.375859 1.049862 1.048359 H -3.886387 1.446147 1.967504 H -3.468966 1.775373 0.254845 H -3.821537 0.096054 0.792707 NMA-30water-NPT-pos-1_01413 FINAL SINGLE POINT ENERGY -248.231699900333 Magnitude (Debye) : 3.98988 C 0.134110 0.569137 0.367584 H 0.475601 0.361896 1.387987 H 0.214188 1.645976 0.134710 H 0.831645 0.028267 -0.272445 C -1.322422 0.232791 0.306978 O -1.884763 -0.442433 -0.558819 N -1.954970 0.830465 1.333698 H -1.517627 1.580255 1.855511 C -3.378812 1.052092 1.055193 H -3.872276 1.465089 1.957458 H -3.488875 1.773901 0.263564 H -3.811641 0.093672 0.791440 NMA-30water-NPT-pos-1_01414 FINAL SINGLE POINT ENERGY -248.230832312215 Magnitude (Debye) : 4.01870 C 0.130069 0.563325 0.370860 H 0.449597 0.370755 1.363987 H 0.218901 1.624848 0.116287 H 0.838077 0.035019 -0.315924 C -1.323866 0.235202 0.303893 O -1.891066 -0.438758 -0.560505 N -1.956328 0.834500 1.337143 H -1.515757 1.573367 1.875042 C -3.381994 1.054225 1.063175 H -3.855799 1.478944 1.942969 H -3.508522 1.772808 0.268395 H -3.804282 0.090343 0.789457 NMA-30water-NPT-pos-1_01415 FINAL SINGLE POINT ENERGY -248.227576850501 Magnitude (Debye) : 4.04440 C 0.126755 0.557363 0.372897 H 0.428516 0.380304 1.348817 H 0.223880 1.602477 0.100352 H 0.835865 0.043233 -0.355966 C -1.325001 0.238149 0.301083 O -1.897329 -0.435088 -0.561987 N -1.958417 0.838311 1.339931 H -1.513570 1.564359 1.893367 C -3.385202 1.056080 1.071784 H -3.840459 1.488807 1.929801 H -3.526983 1.771789 0.269165 H -3.799722 0.087006 0.787904 NMA-30water-NPT-pos-1_01416 FINAL SINGLE POINT ENERGY -248.225379188095 Magnitude (Debye) : 4.05974 C 0.124174 0.551098 0.372641 H 0.416257 0.388256 1.350579 H 0.228776 1.582972 0.086778 H 0.822546 0.053374 -0.387775 C -1.326049 0.241624 0.298639 O -1.903507 -0.431390 -0.563242 N -1.961123 0.841840 1.341936 H -1.511427 1.553022 1.909903 C -3.388206 1.057450 1.080343 H -3.830001 1.496610 1.924351 H -3.543309 1.769854 0.266721 H -3.797954 0.084772 0.787923 NMA-30water-NPT-pos-1_01417 FINAL SINGLE POINT ENERGY -248.226207903570 Magnitude (Debye) : 4.06248 C 0.122334 0.544414 0.369822 H 0.414023 0.393768 1.369805 H 0.233304 1.569889 0.075440 H 0.797999 0.064411 -0.408713 C -1.327226 0.245568 0.296611 O -1.909529 -0.427605 -0.564239 N -1.964333 0.845014 1.343047 H -1.509498 1.539504 1.924372 C -3.390842 1.058194 1.088266 H -3.827039 1.503878 1.931025 H -3.556665 1.765802 0.262587 H -3.798878 0.084483 0.790507 NMA-30water-NPT-pos-1_01418 FINAL SINGLE POINT ENERGY -248.228326042792 Magnitude (Debye) : 4.05520 C 0.121276 0.537313 0.365042 H 0.420138 0.397408 1.398472 H 0.237161 1.565021 0.066588 H 0.764297 0.074083 -0.418583 C -1.328726 0.249890 0.295034 O -1.915320 -0.423670 -0.564951 N -1.967944 0.847751 1.343164 H -1.507749 1.524303 1.936854 C -3.393115 1.058350 1.095326 H -3.831801 1.510361 1.949760 H -3.566481 1.758748 0.258482 H -3.802442 0.086373 0.796375 NMA-30water-NPT-pos-1_01419 FINAL SINGLE POINT ENERGY -248.229143951751 Magnitude (Debye) : 4.04434 C 0.120958 0.530046 0.359340 H 0.431658 0.400102 1.425327 H 0.239985 1.567738 0.060944 H 0.725539 0.079120 -0.419897 C -1.330698 0.254504 0.293946 O -1.920818 -0.419537 -0.565361 N -1.971872 0.849973 1.342214 H -1.506006 1.508145 1.947720 C -3.395206 1.058124 1.101696 H -3.842169 1.513934 1.976049 H -3.572568 1.748469 0.255860 H -3.808685 0.089963 0.805898 NMA-30water-NPT-pos-1_01420 FINAL SINGLE POINT ENERGY -248.228360737147 Magnitude (Debye) : 4.03855 C 0.121158 0.523121 0.353788 H 0.445849 0.402384 1.441057 H 0.241434 1.575317 0.059435 H 0.687405 0.075573 -0.417790 C -1.333237 0.259353 0.293406 O -1.925990 -0.415193 -0.565476 N -1.976045 0.851621 1.340161 H -1.504108 1.491776 1.957454 C -3.397380 1.057773 1.107779 H -3.854939 1.511910 2.003461 H -3.575145 1.735531 0.255569 H -3.817704 0.094185 0.819099 NMA-30water-NPT-pos-1_01421 FINAL SINGLE POINT ENERGY -248.228043055736 Magnitude (Debye) : 4.04592 C 0.121539 0.517158 0.349261 H 0.460755 0.404252 1.440231 H 0.241358 1.584005 0.062697 H 0.655760 0.059702 -0.418627 C -1.336386 0.264405 0.293486 O -1.930832 -0.410655 -0.565328 N -1.980393 0.852670 1.337024 H -1.502065 1.475730 1.966427 C -3.399894 1.057469 1.114003 H -3.867105 1.502422 2.026282 H -3.574818 1.721199 0.257689 H -3.829534 0.097719 0.835709 NMA-30water-NPT-pos-1_01422 FINAL SINGLE POINT ENERGY -248.230134954151 Magnitude (Debye) : 4.07130 C 0.121846 0.512642 0.346184 H 0.475323 0.405249 1.421447 H 0.239935 1.590204 0.070686 H 0.634137 0.029814 -0.426647 C -1.340141 0.269638 0.294246 O -1.935363 -0.405973 -0.564963 N -1.984846 0.853144 1.332889 H -1.500157 1.460196 1.974753 C -3.402956 1.057231 1.120698 H -3.876570 1.485073 2.040953 H -3.572515 1.707186 0.261592 H -3.843999 0.099428 0.855261 NMA-30water-NPT-pos-1_01423 FINAL SINGLE POINT ENERGY -248.233410608906 Magnitude (Debye) : 4.11530 C 0.122047 0.509694 0.344299 H 0.489516 0.404545 1.387236 H 0.237699 1.591369 0.082512 H 0.621895 -0.011959 -0.440874 C -1.344461 0.275005 0.295702 O -1.939616 -0.401203 -0.564434 N -1.989333 0.853109 1.327913 H -1.498894 1.445035 1.982276 C -3.406703 1.056914 1.128019 H -3.882393 1.461021 2.046564 H -3.569366 1.695265 0.266237 H -3.860561 0.098722 0.877145 NMA-30water-NPT-pos-1_01424 FINAL SINGLE POINT ENERGY -248.234657848282 Magnitude (Debye) : 4.17385 C 0.122243 0.508044 0.342727 H 0.504502 0.400962 1.344088 H 0.235449 1.586587 0.096510 H 0.615225 -0.060008 -0.455978 C -1.349267 0.280405 0.297794 O -1.943611 -0.396390 -0.563784 N -1.993794 0.852664 1.322310 H -1.498873 1.429941 1.988694 C -3.411175 1.056235 1.135902 H -3.884871 1.432796 2.044926 H -3.566544 1.686809 0.270662 H -3.878277 0.095701 0.900614 NMA-30water-NPT-pos-1_01425 FINAL SINGLE POINT ENERGY -248.232465306681 Magnitude (Debye) : 4.23816 C 0.122447 0.507195 0.340301 H 0.522730 0.393025 1.301901 H 0.234139 1.576828 0.110453 H 0.609731 -0.107524 -0.465952 C -1.354448 0.285679 0.300369 O -1.947353 -0.391553 -0.563044 N -1.998188 0.851922 1.316325 H -1.500578 1.414654 1.993769 C -3.416300 1.054837 1.144027 H -3.885493 1.403963 2.040360 H -3.565121 1.682424 0.274474 H -3.895898 0.091007 0.924754 NMA-30water-NPT-pos-1_01426 FINAL SINGLE POINT ENERGY -248.229042923076 Magnitude (Debye) : 4.29632 C 0.122522 0.506580 0.335993 H 0.547156 0.379246 1.271169 H 0.234769 1.564777 0.121898 H 0.602124 -0.148577 -0.466806 C -1.359860 0.290614 0.303199 O -1.950828 -0.386681 -0.562241 N -2.002521 0.851002 1.310223 H -1.504220 1.399138 1.997530 C -3.421921 1.052370 1.151883 H -3.886559 1.378495 2.038795 H -3.565990 1.681828 0.278107 H -3.912097 0.085495 0.948478 NMA-30water-NPT-pos-1_01427 FINAL SINGLE POINT ENERGY -248.227663027470 Magnitude (Debye) : 4.33661 C 0.122341 0.505645 0.329396 H 0.578981 0.358872 1.257471 H 0.238305 1.554073 0.128636 H 0.590672 -0.179138 -0.457301 C -1.365326 0.294979 0.306016 O -1.954024 -0.381759 -0.561403 N -2.006851 0.850018 1.304264 H -1.509658 1.383668 2.000382 C -3.427876 1.048594 1.158954 H -3.890139 1.359754 2.045611 H -3.569838 1.684045 0.282677 H -3.925739 0.079903 0.970619 NMA-30water-NPT-pos-1_01428 FINAL SINGLE POINT ENERGY -248.228383257686 Magnitude (Debye) : 4.35192 C 0.121980 0.503922 0.320972 H 0.615573 0.332738 1.257912 H 0.245553 1.547913 0.129169 H 0.575151 -0.197473 -0.438797 C -1.370642 0.298563 0.308560 O -1.956942 -0.376783 -0.560576 N -2.011286 0.849083 1.298693 H -1.516443 1.368776 2.003064 C -3.434112 1.043453 1.164983 H -3.896668 1.349388 2.062797 H -3.577174 1.687798 0.289552 H -3.936096 0.074634 0.990082 NMA-30water-NPT-pos-1_01429 FINAL SINGLE POINT ENERGY -248.228892812365 Magnitude (Debye) : 4.34282 C 0.121671 0.501179 0.311759 H 0.651331 0.303239 1.264139 H 0.256974 1.547495 0.123015 H 0.556760 -0.204390 -0.415022 C -1.375585 0.301219 0.310621 O -1.959604 -0.371782 -0.559830 N -2.015954 0.848300 1.293726 H -1.523992 1.355084 2.006439 C -3.440739 1.037086 1.170116 H -3.904360 1.346938 2.087660 H -3.588330 1.691888 0.299862 H -3.942963 0.069673 1.005996 NMA-30water-NPT-pos-1_01430 FINAL SINGLE POINT ENERGY -248.227829919948 Magnitude (Debye) : 4.31766 C 0.121598 0.497572 0.302899 H 0.680417 0.273421 1.267815 H 0.272503 1.551295 0.110685 H 0.538068 -0.203435 -0.391883 C -1.379939 0.302883 0.312061 O -1.962051 -0.366820 -0.559258 N -2.020972 0.847770 1.289552 H -1.531805 1.343079 2.011182 C -3.447952 1.029760 1.174787 H -3.910160 1.350422 2.114442 H -3.603475 1.695452 0.314145 H -3.946655 0.064591 1.017812 NMA-30water-NPT-pos-1_01431 FINAL SINGLE POINT ENERGY -248.226149147670 Magnitude (Debye) : 4.28760 C 0.121781 0.493624 0.295378 H 0.698589 0.246107 1.263460 H 0.291516 1.555780 0.093399 H 0.522639 -0.200496 -0.376785 C -1.383519 0.303586 0.312831 O -1.964341 -0.361988 -0.558970 N -2.026419 0.847585 1.286326 H -1.539666 1.332936 2.017522 C -3.455920 1.021780 1.179505 H -3.911254 1.357286 2.137155 H -3.622614 1.698061 0.332203 H -3.947921 0.058645 1.025319 NMA-30water-NPT-pos-1_01432 FINAL SINGLE POINT ENERGY -248.226399361757 Magnitude (Debye) : 4.26106 C 0.122133 0.489973 0.289851 H 0.703714 0.223407 1.248857 H 0.312984 1.556975 0.072689 H 0.513758 -0.201731 -0.376535 C -1.386201 0.303427 0.312952 O -1.966540 -0.357388 -0.559075 N -2.032317 0.847822 1.284165 H -1.547698 1.324481 2.025151 C -3.464714 1.013416 1.184688 H -3.906025 1.365108 2.151567 H -3.645598 1.699691 0.353145 H -3.947741 0.050993 1.028625 NMA-30water-NPT-pos-1_01433 FINAL SINGLE POINT ENERGY -248.229691486869 Magnitude (Debye) : 4.24182 C 0.122607 0.486974 0.286412 H 0.695783 0.206463 1.224729 H 0.335725 1.551847 0.050074 H 0.512408 -0.209897 -0.393953 C -1.387934 0.302547 0.312493 O -1.968701 -0.353104 -0.559668 N -2.038622 0.848525 1.283119 H -1.556244 1.317298 2.033382 C -3.474282 1.004853 1.190573 H -3.894321 1.371977 2.156019 H -3.672110 1.700576 0.375598 H -3.947069 0.040997 1.028119 NMA-30water-NPT-pos-1_01434 FINAL SINGLE POINT ENERGY -248.233655586289 Magnitude (Debye) : 4.22853 C 0.123257 0.484498 0.284474 H 0.676930 0.195214 1.194596 H 0.358628 1.539051 0.026840 H 0.516356 -0.222402 -0.426060 C -1.388745 0.301102 0.311540 O -1.970855 -0.349189 -0.560812 N -2.045237 0.849690 1.283160 H -1.565649 1.310931 2.041453 C -3.484455 0.996164 1.197172 H -3.877403 1.376730 2.151646 H -3.701652 1.700981 0.398020 H -3.946602 0.028549 1.024449 NMA-30water-NPT-pos-1_01435 FINAL SINGLE POINT ENERGY -248.235019941524 Magnitude (Debye) : 4.21494 C 0.124092 0.482120 0.282930 H 0.651477 0.188185 1.164811 H 0.380814 1.519132 0.003949 H 0.521570 -0.233570 -0.466010 C -1.388734 0.299250 0.310188 O -1.973008 -0.345660 -0.562543 N -2.052034 0.851261 1.284159 H -1.576083 1.305072 2.048854 C -3.494977 0.987301 1.204248 H -3.857736 1.379122 2.142289 H -3.733515 1.700959 0.419033 H -3.946673 0.014232 1.018504 NMA-30water-NPT-pos-1_01436 FINAL SINGLE POINT ENERGY -248.233349609538 Magnitude (Debye) : 4.19213 C 0.124948 0.479423 0.280481 H 0.625453 0.182559 1.143944 H 0.401736 1.494383 -0.017986 H 0.524287 -0.238224 -0.506414 C -1.388061 0.297152 0.308532 O -1.975150 -0.342510 -0.564870 N -2.058878 0.853133 1.285900 H -1.587426 1.299665 2.055506 C -3.505556 0.978128 1.211349 H -3.838570 1.379818 2.133901 H -3.766780 1.700192 0.437695 H -3.947298 -0.000798 1.011361 NMA-30water-NPT-pos-1_01437 FINAL SINGLE POINT ENERGY -248.231559808055 Magnitude (Debye) : 4.15454 C 0.125548 0.476103 0.276032 H 0.604635 0.175201 1.139891 H 0.421219 1.468396 -0.038629 H 0.522050 -0.233500 -0.541323 C -1.386928 0.294978 0.306679 O -1.977270 -0.339721 -0.567786 N -2.065645 0.855165 1.288100 H -1.599295 1.294895 2.061760 C -3.515934 0.968492 1.217944 H -3.823132 1.379910 2.132841 H -3.800354 1.698003 0.453615 H -3.948352 -0.015181 1.004199 NMA-30water-NPT-pos-1_01438 FINAL SINGLE POINT ENERGY -248.232078216096 Magnitude (Debye) : 4.10266 C 0.125758 0.471883 0.269141 H 0.591494 0.164661 1.154797 H 0.439375 1.445264 -0.057714 H 0.513848 -0.219092 -0.566878 C -1.385555 0.292905 0.304753 O -1.979358 -0.337280 -0.571279 N -2.072234 0.857200 1.290447 H -1.611170 1.291068 2.068181 C -3.525954 0.958342 1.223662 H -3.813582 1.379830 2.143059 H -3.833058 1.693540 0.466920 H -3.949747 -0.027809 0.998173 NMA-30water-NPT-pos-1_01439 FINAL SINGLE POINT ENERGY -248.233563684002 Magnitude (Debye) : 4.04375 C 0.125699 0.466498 0.260207 H 0.584145 0.152231 1.182709 H 0.456336 1.428455 -0.074723 H 0.500002 -0.196995 -0.581549 C -1.384164 0.291112 0.302887 O -1.981407 -0.335178 -0.575324 N -2.078554 0.859085 1.292642 H -1.622585 1.288430 2.075209 C -3.535585 0.947807 1.228492 H -3.810379 1.378376 2.163879 H -3.863751 1.686036 0.478096 H -3.951548 -0.038198 0.994271 NMA-30water-NPT-pos-1_01440 FINAL SINGLE POINT ENERGY -248.233546381728 Magnitude (Debye) : 3.98957 C 0.125588 0.459872 0.250161 H 0.578687 0.140710 1.213261 H 0.471866 1.419730 -0.088614 H 0.482079 -0.171253 -0.586432 C -1.382964 0.289766 0.301204 O -1.983408 -0.333407 -0.579885 N -2.084523 0.860697 1.294442 H -1.633314 1.286996 2.082861 C -3.544875 0.937179 1.232760 H -3.812627 1.372945 2.190521 H -3.891468 1.675060 0.487753 H -3.953998 -0.046637 0.993193 NMA-30water-NPT-pos-1_01441 FINAL SINGLE POINT ENERGY -248.231544424228 Magnitude (Debye) : 3.95256 C 0.125548 0.452288 0.240065 H 0.571822 0.132583 1.236782 H 0.485132 1.418664 -0.097840 H 0.462805 -0.147641 -0.585512 C -1.382155 0.289003 0.299791 O -1.985353 -0.331955 -0.584904 N -2.090073 0.861948 1.295683 H -1.643411 1.286491 2.090604 C -3.553881 0.926783 1.236934 H -3.818917 1.360779 2.216726 H -3.915534 1.660670 0.496385 H -3.957446 -0.054093 0.995295 NMA-30water-NPT-pos-1_01442 FINAL SINGLE POINT ENERGY -248.229206539760 Magnitude (Debye) : 3.94119 C 0.125546 0.444356 0.230905 H 0.561826 0.129199 1.246797 H 0.494846 1.423048 -0.100747 H 0.445677 -0.132831 -0.585193 C -1.381921 0.288903 0.298671 O -1.987222 -0.330793 -0.590296 N -2.095146 0.862787 1.296276 H -1.653114 1.286430 2.097516 C -3.562611 0.916854 1.241432 H -3.827953 1.340086 2.237198 H -3.935632 1.643453 0.504198 H -3.962203 -0.061891 1.000606 NMA-30water-NPT-pos-1_01443 FINAL SINGLE POINT ENERGY -248.229031751621 Magnitude (Debye) : 3.95709 C 0.125452 0.436785 0.223401 H 0.548518 0.130676 1.240514 H 0.499683 1.429818 -0.096153 H 0.433862 -0.132376 -0.591895 C -1.382429 0.289480 0.297791 O -1.988984 -0.329864 -0.595952 N -2.099706 0.863186 1.296182 H -1.662653 1.286294 2.102624 C -3.571009 0.907465 1.246513 H -3.838829 1.310524 2.248873 H -3.951817 1.624442 0.511054 H -3.968364 -0.071269 1.008893 NMA-30water-NPT-pos-1_01444 FINAL SINGLE POINT ENERGY -248.231452224592 Magnitude (Debye) : 3.99567 C 0.125149 0.430059 0.217714 H 0.533079 0.135969 1.218814 H 0.498702 1.435983 -0.083800 H 0.428604 -0.147882 -0.607994 C -1.383817 0.290671 0.297020 O -1.990591 -0.329087 -0.601747 N -2.103743 0.863125 1.295389 H -1.672075 1.285712 2.105267 C -3.578954 0.898503 1.252227 H -3.851102 1.273228 2.251373 H -3.964455 1.604923 0.516554 H -3.975668 -0.082954 1.019746 NMA-30water-NPT-pos-1_01445 FINAL SINGLE POINT ENERGY -248.233640442830 Magnitude (Debye) : 4.04853 C 0.124560 0.424293 0.213277 H 0.517996 0.142890 1.186411 H 0.491596 1.439344 -0.064507 H 0.428643 -0.175887 -0.629858 C -1.386174 0.292353 0.296174 O -1.991993 -0.328366 -0.607555 N -2.107284 0.862585 1.293891 H -1.681150 1.284589 2.105324 C -3.586287 0.889686 1.258390 H -3.864852 1.230625 2.247094 H -3.974119 1.586155 0.520246 H -3.983463 -0.096939 1.032606 NMA-30water-NPT-pos-1_01446 FINAL SINGLE POINT ENERGY -248.232938804646 Magnitude (Debye) : 4.10533 C 0.123553 0.419339 0.209009 H 0.506969 0.148189 1.151822 H 0.478790 1.439013 -0.040065 H 0.431316 -0.209846 -0.650467 C -1.389538 0.294367 0.295051 O -1.993157 -0.327612 -0.613268 N -2.110407 0.861547 1.291689 H -1.689381 1.283116 2.103218 C -3.592845 0.880636 1.264604 H -3.880673 1.186046 2.240845 H -3.981443 1.569086 0.521895 H -3.990819 -0.112571 1.046757 NMA-30water-NPT-pos-1_01447 FINAL SINGLE POINT ENERGY -248.230539710999 Magnitude (Debye) : 4.15551 C 0.121879 0.414967 0.203747 H 0.504207 0.148110 1.125676 H 0.461409 1.435645 -0.012928 H 0.434011 -0.243031 -0.663335 C -1.393889 0.296546 0.293464 O -1.994079 -0.326759 -0.618810 N -2.113229 0.860000 1.288804 H -1.696138 1.281683 2.099718 C -3.598491 0.870978 1.270356 H -3.899415 1.143005 2.238487 H -3.986986 1.554133 0.521728 H -3.996720 -0.128876 1.061303 NMA-30water-NPT-pos-1_01448 FINAL SINGLE POINT ENERGY -248.229849651268 Magnitude (Debye) : 4.19044 C 0.119281 0.410884 0.196782 H 0.512482 0.139884 1.115763 H 0.441125 1.431271 0.014225 H 0.434906 -0.270220 -0.664545 C -1.399136 0.298729 0.291276 O -1.994786 -0.325772 -0.624137 N -2.115889 0.857952 1.285291 H -1.700850 1.280693 2.095572 C -3.603154 0.860456 1.275224 H -3.921485 1.104243 2.244293 H -3.991159 1.541153 0.520493 H -4.000271 -0.144940 1.075197 NMA-30water-NPT-pos-1_01449 FINAL SINGLE POINT ENERGY -248.231311077750 Magnitude (Debye) : 4.20549 C 0.115702 0.406705 0.188297 H 0.530860 0.123432 1.121623 H 0.419871 1.428567 0.039000 H 0.433138 -0.288288 -0.653142 C -1.405127 0.300776 0.288407 O -1.995334 -0.324656 -0.629240 N -2.118517 0.855433 1.281257 H -1.703198 1.280375 2.091156 C -3.606879 0.848993 1.279094 H -3.946032 1.071077 2.258356 H -3.994249 1.529592 0.519321 H -4.000845 -0.160189 1.087339 NMA-30water-NPT-pos-1_01450 FINAL SINGLE POINT ENERGY -248.232298622789 Magnitude (Debye) : 4.20221 C 0.111315 0.402061 0.179267 H 0.554833 0.101369 1.135301 H 0.399419 1.429647 0.059674 H 0.428825 -0.296419 -0.631033 C -1.411660 0.302564 0.284834 O -1.995801 -0.323444 -0.634143 N -2.121220 0.852506 1.276863 H -1.703223 1.280684 2.086290 C -3.609823 0.836665 1.282192 H -3.970789 1.043567 2.276442 H -3.996506 1.518734 0.519428 H -3.998168 -0.174509 1.096699 NMA-30water-NPT-pos-1_01451 FINAL SINGLE POINT ENERGY -248.231149965052 Magnitude (Debye) : 4.18810 C 0.106355 0.396851 0.170956 H 0.578743 0.077374 1.147175 H 0.380998 1.434896 0.075302 H 0.423095 -0.296308 -0.602896 C -1.418505 0.303989 0.280565 O -1.996282 -0.322185 -0.638893 N -2.124070 0.849255 1.272307 H -1.701283 1.281325 2.080355 C -3.612185 0.823631 1.284904 H -3.992810 1.021179 2.292447 H -3.998218 1.507933 0.521783 H -3.992303 -0.188232 1.102411 NMA-30water-NPT-pos-1_01452 FINAL SINGLE POINT ENERGY -248.228570412323 Magnitude (Debye) : 4.17225 C 0.100970 0.391376 0.164563 H 0.597806 0.054774 1.150181 H 0.365174 1.442658 0.085551 H 0.418062 -0.292162 -0.575867 C -1.425430 0.304960 0.275633 O -1.996869 -0.320936 -0.643559 N -2.127104 0.845769 1.267786 H -1.697897 1.281909 2.072625 C -3.614113 0.810056 1.287566 H -4.009466 1.003287 2.301131 H -3.999758 1.496770 0.526884 H -3.983586 -0.202001 1.103838 NMA-30water-NPT-pos-1_01453 FINAL SINGLE POINT ENERGY -248.226798164152 Magnitude (Debye) : 4.16035 C 0.095183 0.386233 0.161040 H 0.608856 0.035970 1.140885 H 0.352039 1.449998 0.090440 H 0.416357 -0.289664 -0.558138 C -1.432212 0.305402 0.270080 O -1.997648 -0.319741 -0.648221 N -2.130325 0.842124 1.263464 H -1.693560 1.282150 2.062638 C -3.615659 0.796078 1.290352 H -4.019101 0.989386 2.299713 H -4.001581 1.485127 0.534648 H -3.972514 -0.216535 1.100614 NMA-30water-NPT-pos-1_01454 FINAL SINGLE POINT ENERGY -248.227799813273 Magnitude (Debye) : 4.15335 C 0.088971 0.381979 0.160872 H 0.610444 0.022280 1.119220 H 0.341492 1.453972 0.090155 H 0.419797 -0.293043 -0.555773 C -1.438650 0.305254 0.263967 O -1.998690 -0.318640 -0.652973 N -2.133721 0.838370 1.259443 H -1.688609 1.282011 2.050450 C -3.616770 0.781775 1.293223 H -4.021340 0.979151 2.288458 H -4.004201 1.473163 0.544452 H -3.959626 -0.232348 1.092684 NMA-30water-NPT-pos-1_01455 FINAL SINGLE POINT ENERGY -248.230602376844 Magnitude (Debye) : 4.14927 C 0.082378 0.378784 0.163824 H 0.602885 0.013821 1.088161 H 0.333451 1.452634 0.084983 H 0.427792 -0.301835 -0.569354 C -1.444578 0.304489 0.257376 O -2.000070 -0.317674 -0.657922 N -2.137269 0.834528 1.255757 H -1.683188 1.281758 2.036680 C -3.617313 0.767159 1.295929 H -4.017187 0.972465 2.270746 H -4.008120 1.461218 0.555264 H -3.945431 -0.249492 1.080346 NMA-30water-NPT-pos-1_01456 FINAL SINGLE POINT ENERGY -248.232183001336 Magnitude (Debye) : 4.14428 C 0.075502 0.376422 0.168962 H 0.588414 0.009319 1.053626 H 0.327935 1.445524 0.075319 H 0.437288 -0.311059 -0.594058 C -1.449873 0.303116 0.250425 O -2.001867 -0.316893 -0.663181 N -2.140938 0.830593 1.252380 H -1.677323 1.281886 2.022329 C -3.617117 0.752185 1.298028 H -4.008853 0.969420 2.252498 H -4.013734 1.449645 0.565886 H -3.930383 -0.267457 1.064280 NMA-30water-NPT-pos-1_01457 FINAL SINGLE POINT ENERGY -248.231505363388 Magnitude (Debye) : 4.13314 C 0.068352 0.374555 0.174935 H 0.571225 0.006007 1.024146 H 0.325062 1.433669 0.061703 H 0.444395 -0.314611 -0.622895 C -1.454459 0.301192 0.243267 O -2.004161 -0.316363 -0.668865 N -2.144673 0.826544 1.249242 H -1.671078 1.282938 2.008440 C -3.616026 0.736788 1.299008 H -3.999075 0.970115 2.240463 H -4.021218 1.438627 0.575235 H -3.914910 -0.285298 1.045522 NMA-30water-NPT-pos-1_01458 FINAL SINGLE POINT ENERGY -248.230820152075 Magnitude (Debye) : 4.11159 C 0.060805 0.372949 0.180364 H 0.556524 0.000255 1.008997 H 0.325011 1.419244 0.044866 H 0.445919 -0.308103 -0.649589 C -1.458309 0.298809 0.236086 O -2.007025 -0.316154 -0.675071 N -2.148383 0.822356 1.246259 H -1.664741 1.285281 1.995726 C -3.613985 0.720960 1.298500 H -3.989869 0.974122 2.239184 H -4.030445 1.428044 0.582611 H -3.899478 -0.301947 1.025376 NMA-30water-NPT-pos-1_01459 FINAL SINGLE POINT ENERGY -248.232453503165 Magnitude (Debye) : 4.07966 C 0.052778 0.371436 0.184291 H 0.547886 -0.010470 1.013844 H 0.327950 1.404938 0.025798 H 0.440018 -0.289783 -0.669742 C -1.461447 0.296081 0.229071 O -2.010513 -0.316337 -0.681865 N -2.151935 0.818014 1.243352 H -1.658922 1.288948 1.984356 C -3.611112 0.704837 1.296491 H -3.981484 0.979874 2.248404 H -4.040987 1.417447 0.587849 H -3.884627 -0.316597 1.005248 NMA-30water-NPT-pos-1_01460 FINAL SINGLE POINT ENERGY -248.235364919807 Magnitude (Debye) : 4.04291 C 0.044448 0.369801 0.186532 H 0.544683 -0.025502 1.036733 H 0.333890 1.393139 0.005837 H 0.426298 -0.260473 -0.681130 C -1.463951 0.293119 0.222394 O -2.014649 -0.316960 -0.689273 N -2.155166 0.813519 1.240451 H -1.654492 1.293643 1.974011 C -3.607672 0.688704 1.293312 H -3.972585 0.984663 2.263382 H -4.052176 1.406158 0.591265 H -3.870966 -0.328994 0.986442 NMA-30water-NPT-pos-1_01461 FINAL SINGLE POINT ENERGY -248.236804576511 Magnitude (Debye) : 4.01104 C 0.036211 0.367853 0.187586 H 0.542803 -0.041334 1.069374 H 0.342480 1.385202 -0.013288 H 0.405793 -0.223301 -0.683926 C -1.465948 0.290008 0.216180 O -2.019420 -0.318038 -0.697272 N -2.157907 0.808877 1.237493 H -1.652368 1.298880 1.964152 C -3.603964 0.672933 1.289430 H -3.961425 0.985409 2.277756 H -4.063232 1.393463 0.593436 H -3.859100 -0.339533 0.969991 NMA-30water-NPT-pos-1_01462 FINAL SINGLE POINT ENERGY -248.235793226322 Magnitude (Debye) : 3.99451 C 0.028444 0.365617 0.188253 H 0.537615 -0.053909 1.102070 H 0.352860 1.381136 -0.029516 H 0.380915 -0.183407 -0.680995 C -1.467605 0.286799 0.210484 O -2.024766 -0.319541 -0.705793 N -2.160001 0.804092 1.234404 H -1.653248 1.304208 1.954349 C -3.600222 0.657870 1.285251 H -3.946866 0.979560 2.286329 H -4.073404 1.378828 0.594934 H -3.849542 -0.349130 0.956576 NMA-30water-NPT-pos-1_01463 FINAL SINGLE POINT ENERGY -248.233415988014 Magnitude (Debye) : 4.00043 C 0.021349 0.363402 0.189359 H 0.525953 -0.060315 1.127184 H 0.363715 1.379886 -0.040675 H 0.355194 -0.147288 -0.677771 C -1.469118 0.283508 0.205292 O -2.030590 -0.321402 -0.714728 N -2.161337 0.799152 1.231089 H -1.657415 1.309402 1.944516 C -3.596581 0.643761 1.281023 H -3.928811 0.965626 2.286481 H -4.082115 1.362083 0.596106 H -3.842622 -0.358932 0.946556 NMA-30water-NPT-pos-1_01464 FINAL SINGLE POINT ENERGY -248.231741209283 Magnitude (Debye) : 4.02987 C 0.014968 0.361667 0.191571 H 0.506567 -0.059260 1.140209 H 0.373534 1.379943 -0.044839 H 0.332433 -0.121280 -0.680682 C -1.470690 0.280128 0.200524 O -2.036772 -0.323529 -0.723942 N -2.161861 0.794031 1.227439 H -1.664674 1.314549 1.934973 C -3.593083 0.630699 1.276809 H -3.908225 0.943357 2.278564 H -4.089072 1.343508 0.596971 H -3.838422 -0.369950 0.940056 NMA-30water-NPT-pos-1_01465 FINAL SINGLE POINT ENERGY -248.231975495998 Magnitude (Debye) : 4.07835 C 0.009276 0.360786 0.195129 H 0.479992 -0.051056 1.139856 H 0.380932 1.379934 -0.040702 H 0.315241 -0.109216 -0.693577 C -1.472525 0.276636 0.196050 O -2.043195 -0.325822 -0.733282 N -2.161586 0.788690 1.223344 H -1.674449 1.319995 1.926324 C -3.589702 0.618609 1.272488 H -3.886981 0.913712 2.265795 H -4.094311 1.323806 0.597238 H -3.836741 -0.382750 0.937056 NMA-30water-NPT-pos-1_01466 FINAL SINGLE POINT ENERGY -248.232887515194 Magnitude (Debye) : 4.13835 C 0.004255 0.360888 0.199607 H 0.448422 -0.037584 1.128170 H 0.384903 1.378986 -0.027836 H 0.304013 -0.110888 -0.714603 C -1.474793 0.273004 0.191703 O -2.049750 -0.328191 -0.742590 N -2.160575 0.783094 1.218717 H -1.685989 1.326160 1.919168 C -3.586369 0.607267 1.267789 H -3.867523 0.878607 2.253604 H -4.098151 1.303971 0.596430 H -3.837099 -0.397319 0.937412 NMA-30water-NPT-pos-1_01467 FINAL SINGLE POINT ENERGY -248.232482390943 Magnitude (Debye) : 4.20119 C -0.000164 0.361908 0.203976 H 0.415614 -0.022309 1.110775 H 0.384962 1.376976 -0.006771 H 0.297458 -0.122833 -0.737114 C -1.477619 0.269209 0.187289 O -2.056338 -0.330565 -0.751709 N -2.158924 0.777230 1.213523 H -1.698609 1.333259 1.913755 C -3.583008 0.596374 1.262393 H -3.852246 0.840311 2.247966 H -4.101083 1.285073 0.594102 H -3.838802 -0.413147 0.940829 NMA-30water-NPT-pos-1_01468 FINAL SINGLE POINT ENERGY -248.230786243940 Magnitude (Debye) : 4.25802 C -0.004184 0.363725 0.206945 H 0.386415 -0.009978 1.096430 H 0.381196 1.374661 0.021124 H 0.293926 -0.140429 -0.753469 C -1.481065 0.265230 0.182605 O -2.062880 -0.332892 -0.760490 N -2.156753 0.771121 1.207798 H -1.711853 1.341095 1.909764 C -3.579604 0.585653 1.256143 H -3.842665 0.800635 2.252627 H -4.103623 1.268016 0.590072 H -3.841051 -0.429464 0.946799 NMA-30water-NPT-pos-1_01469 FINAL SINGLE POINT ENERGY -248.229875765536 Magnitude (Debye) : 4.30108 C -0.008082 0.366186 0.207420 H 0.365224 -0.005267 1.094124 H 0.374217 1.373600 0.053922 H 0.292260 -0.159442 -0.757959 C -1.485130 0.261052 0.177452 O -2.069317 -0.335142 -0.768809 N -2.154205 0.764835 1.201653 H -1.725477 1.349033 1.906326 C -3.576249 0.574932 1.249224 H -3.838824 0.760471 2.266770 H -4.106163 1.253347 0.584596 H -3.843059 -0.445504 0.954583 NMA-30water-NPT-pos-1_01470 FINAL SINGLE POINT ENERGY -248.230814971140 Magnitude (Debye) : 4.32515 C -0.012007 0.369002 0.205012 H 0.353575 -0.010357 1.107520 H 0.364985 1.375678 0.089552 H 0.292040 -0.176714 -0.747856 C -1.489746 0.256659 0.171652 O -2.075604 -0.337297 -0.776570 N -2.151449 0.758465 1.195256 H -1.739291 1.356190 1.902298 C -3.573121 0.564130 1.242121 H -3.839466 0.720132 2.285354 H -4.108850 1.241143 0.578381 H -3.844131 -0.460694 0.963217 NMA-30water-NPT-pos-1_01471 FINAL SINGLE POINT ENERGY -248.231950709111 Magnitude (Debye) : 4.32897 C -0.015885 0.371729 0.200264 H 0.349221 -0.023600 1.132001 H 0.354463 1.382248 0.126167 H 0.293602 -0.190430 -0.723531 C -1.494781 0.252037 0.165064 O -2.081703 -0.339346 -0.783718 N -2.148679 0.752104 1.188784 H -1.752953 1.361746 1.896645 C -3.570418 0.553215 1.235410 H -3.842760 0.680005 2.301786 H -4.111562 1.231037 0.572452 H -3.843710 -0.474749 0.971557 NMA-30water-NPT-pos-1_01472 FINAL SINGLE POINT ENERGY -248.231463464981 Magnitude (Debye) : 4.31619 C -0.019527 0.373979 0.194322 H 0.347953 -0.040944 1.158268 H 0.343248 1.393234 0.162302 H 0.298041 -0.200326 -0.688354 C -1.500055 0.247179 0.157587 O -2.087583 -0.341289 -0.790235 N -2.146100 0.745824 1.182395 H -1.765842 1.365243 1.888779 C -3.568296 0.542160 1.229558 H -3.847004 0.640903 2.310575 H -4.113992 1.222358 0.567920 H -3.841412 -0.487695 0.978339 NMA-30water-NPT-pos-1_01473 FINAL SINGLE POINT ENERGY -248.229443139462 Magnitude (Debye) : 4.29374 C -0.022807 0.375648 0.188483 H 0.345849 -0.058190 1.177699 H 0.331407 1.406842 0.196756 H 0.307221 -0.207844 -0.648396 C -1.505362 0.242094 0.149176 O -2.093225 -0.343137 -0.796147 N -2.143928 0.739655 1.176196 H -1.777081 1.366765 1.878723 C -3.566848 0.530942 1.224834 H -3.851008 0.604003 2.308709 H -4.115803 1.214346 0.565732 H -3.837038 -0.499835 0.982273 NMA-30water-NPT-pos-1_01474 FINAL SINGLE POINT ENERGY -248.227278280717 Magnitude (Debye) : 4.26821 C -0.025731 0.376939 0.183913 H 0.340222 -0.072180 1.184887 H 0.318652 1.420145 0.228413 H 0.323548 -0.215778 -0.611336 C -1.510493 0.236823 0.139839 O -2.098631 -0.344921 -0.801517 N -2.142368 0.733588 1.170244 H -1.785672 1.366929 1.867074 C -3.566099 0.519531 1.221291 H -3.854242 0.570623 2.296058 H -4.116798 1.206367 0.566465 H -3.830569 -0.511649 0.982141 NMA-30water-NPT-pos-1_01475 FINAL SINGLE POINT ENERGY -248.226621424988 Magnitude (Debye) : 4.24325 C -0.028397 0.378165 0.181421 H 0.329699 -0.081089 1.177968 H 0.304698 1.430183 0.256151 H 0.349080 -0.226719 -0.583867 C -1.515249 0.231437 0.129646 O -2.103826 -0.346693 -0.806441 N -2.141585 0.727581 1.164553 H -1.790700 1.366638 1.854731 C -3.566001 0.507889 1.218775 H -3.856885 0.541962 2.275351 H -4.117025 1.198056 0.570195 H -3.822125 -0.523616 0.976919 NMA-30water-NPT-pos-1_01476 FINAL SINGLE POINT ENERGY -248.227663829776 Magnitude (Debye) : 4.21928 C -0.030879 0.379471 0.181209 H 0.314101 -0.084485 1.158354 H 0.289555 1.434954 0.278925 H 0.384012 -0.240625 -0.568585 C -1.519457 0.226042 0.118728 O -2.108852 -0.348526 -0.811038 N -2.141685 0.721583 1.159108 H -1.791581 1.366694 1.842478 C -3.566430 0.495963 1.216941 H -3.859780 0.518865 2.251822 H -4.116804 1.189386 0.576460 H -3.811927 -0.536015 0.965921 NMA-30water-NPT-pos-1_01477 FINAL SINGLE POINT ENERGY -248.228744445117 Magnitude (Debye) : 4.19376 C -0.033152 0.380707 0.182810 H 0.294409 -0.083453 1.130588 H 0.273644 1.433995 0.295918 H 0.425781 -0.253861 -0.563220 C -1.522976 0.220769 0.107275 O -2.113770 -0.350511 -0.815445 N -2.142691 0.715562 1.153897 H -1.788247 1.367423 1.830608 C -3.567210 0.483693 1.215326 H -3.864219 0.501632 2.232148 H -4.116687 1.180648 0.584352 H -3.800266 -0.548748 0.948943 NMA-30water-NPT-pos-1_01478 FINAL SINGLE POINT ENERGY -248.228675636093 Magnitude (Debye) : 4.16176 C -0.035150 0.381581 0.185284 H 0.272715 -0.080723 1.102170 H 0.257754 1.428506 0.306691 H 0.469893 -0.260999 -0.563017 C -1.525713 0.215762 0.095520 O -2.118649 -0.352746 -0.819814 N -2.144549 0.709520 1.148923 H -1.781205 1.368495 1.818798 C -3.568170 0.471014 1.213501 H -3.871373 0.489935 2.222209 H -4.117337 1.172338 0.592723 H -3.787509 -0.561281 0.926381 NMA-30water-NPT-pos-1_01479 FINAL SINGLE POINT ENERGY -248.228145402908 Magnitude (Debye) : 4.11863 C -0.036855 0.381855 0.187516 H 0.251860 -0.080311 1.082468 H 0.242901 1.421055 0.311292 H 0.511588 -0.257346 -0.563472 C -1.527629 0.211166 0.083719 O -2.123554 -0.355322 -0.824299 N -2.147142 0.703487 1.144192 H -1.771432 1.369080 1.806304 C -3.569221 0.457886 1.211281 H -3.881465 0.482854 2.224280 H -4.119344 1.164946 0.600495 H -3.774112 -0.572759 0.899244 NMA-30water-NPT-pos-1_01480 FINAL SINGLE POINT ENERGY -248.228895283862 Magnitude (Debye) : 4.06387 C -0.038292 0.381387 0.188586 H 0.234321 -0.085896 1.079422 H 0.230101 1.414848 0.310292 H 0.547053 -0.240311 -0.561604 C -1.528739 0.207104 0.072128 O -2.128521 -0.358311 -0.829037 N -2.150305 0.697497 1.139692 H -1.760138 1.368223 1.792368 C -3.570387 0.444321 1.208806 H -3.893335 0.478988 2.235767 H -4.123014 1.158707 0.606950 H -3.760629 -0.582270 0.869028 NMA-30water-NPT-pos-1_01481 FINAL SINGLE POINT ENERGY -248.231239293113 Magnitude (Debye) : 4.00309 C -0.039426 0.380028 0.188180 H 0.220796 -0.098266 1.094900 H 0.220077 1.412632 0.304729 H 0.574005 -0.209694 -0.556191 C -1.529108 0.203661 0.060984 O -2.133555 -0.361753 -0.834140 N -2.153851 0.691564 1.135368 H -1.748500 1.365260 1.776610 C -3.571781 0.430414 1.206417 H -3.904856 0.476625 2.250796 H -4.128228 1.153412 0.611901 H -3.747699 -0.589162 0.837462 NMA-30water-NPT-pos-1_01482 FINAL SINGLE POINT ENERGY -248.233323455476 Magnitude (Debye) : 3.94627 C -0.040157 0.377631 0.186709 H 0.210043 -0.114416 1.123340 H 0.212971 1.415594 0.295953 H 0.591979 -0.167581 -0.547793 C -1.528848 0.200869 0.050476 O -2.138614 -0.365651 -0.839675 N -2.157598 0.685661 1.131113 H -1.737450 1.360096 1.759269 C -3.573535 0.416348 1.204446 H -3.913814 0.473959 2.263080 H -4.134456 1.148408 0.615655 H -3.736012 -0.593269 0.806238 NMA-30water-NPT-pos-1_01483 FINAL SINGLE POINT ENERGY -248.233464854364 Magnitude (Debye) : 3.90403 C -0.040435 0.374229 0.185030 H 0.200204 -0.129496 1.155433 H 0.208222 1.422886 0.285451 H 0.602554 -0.118073 -0.538832 C -1.528118 0.198707 0.040732 O -2.143623 -0.369979 -0.845660 N -2.161391 0.679728 1.126785 H -1.727573 1.353283 1.741206 C -3.575750 0.402363 1.203080 H -3.918603 0.469321 2.268017 H -4.140928 1.142790 0.618806 H -3.726268 -0.594992 0.776803 NMA-30water-NPT-pos-1_01484 FINAL SINGLE POINT ENERGY -248.231711740344 Magnitude (Debye) : 3.88406 C -0.040378 0.370152 0.184080 H 0.190006 -0.139222 1.182488 H 0.204703 1.432104 0.274714 H 0.609279 -0.066670 -0.533437 C -1.527113 0.197102 0.031808 O -2.148477 -0.374681 -0.852067 N -2.165108 0.673679 1.122221 H -1.719145 1.345837 1.723695 C -3.578456 0.388719 1.202324 H -3.918525 0.461351 2.263616 H -4.146875 1.135707 0.621967 H -3.719110 -0.595214 0.750259 NMA-30water-NPT-pos-1_01485 FINAL SINGLE POINT ENERGY -248.229653990403 Magnitude (Debye) : 3.88897 C -0.040235 0.365909 0.184620 H 0.179114 -0.140985 1.198513 H 0.201046 1.440367 0.265167 H 0.616636 -0.018937 -0.536297 C -1.526052 0.195941 0.023694 O -2.153049 -0.379687 -0.858824 N -2.168650 0.667428 1.117272 H -1.712302 1.338874 1.708058 C -3.581599 0.375639 1.201999 H -3.913878 0.449119 2.250754 H -4.151752 1.126637 0.625547 H -3.715062 -0.595118 0.727341 NMA-30water-NPT-pos-1_01486 FINAL SINGLE POINT ENERGY -248.228707524270 Magnitude (Debye) : 3.91601 C -0.040215 0.361976 0.186999 H 0.168004 -0.134023 1.200657 H 0.195999 1.445339 0.258079 H 0.627642 0.021304 -0.550193 C -1.525162 0.195086 0.016328 O -2.157214 -0.384918 -0.865838 N -2.171940 0.660921 1.111828 H -1.707283 1.333167 1.695280 C -3.585042 0.363279 1.201758 H -3.905926 0.432179 2.233099 H -4.155394 1.115563 0.629643 H -3.714475 -0.595933 0.708474 NMA-30water-NPT-pos-1_01487 FINAL SINGLE POINT ENERGY -248.228535112147 Magnitude (Debye) : 3.95826 C -0.040305 0.358661 0.190970 H 0.157798 -0.119359 1.189304 H 0.188677 1.445816 0.254458 H 0.641640 0.052915 -0.573731 C -1.524662 0.194388 0.009614 O -2.160852 -0.390291 -0.873000 N -2.174907 0.654155 1.105845 H -1.704613 1.328844 1.685749 C -3.588584 0.351696 1.201127 H -3.896684 0.410540 2.216537 H -4.158065 1.103011 0.634045 H -3.717486 -0.598700 0.693849 NMA-30water-NPT-pos-1_01488 FINAL SINGLE POINT ENERGY -248.227831278219 Magnitude (Debye) : 4.00648 C -0.040306 0.356156 0.195712 H 0.150161 -0.099810 1.168302 H 0.178691 1.441924 0.254949 H 0.654696 0.076655 -0.601759 C -1.524740 0.193694 0.003437 O -2.163853 -0.395724 -0.880206 N -2.177496 0.647179 1.099337 H -1.705071 1.325373 1.679245 C -3.592005 0.340863 1.199622 H -3.888346 0.384509 2.207491 H -4.160402 1.089947 0.638351 H -3.723989 -0.604104 0.683504 NMA-30water-NPT-pos-1_01489 FINAL SINGLE POINT ENERGY -248.226207235954 Magnitude (Debye) : 4.05149 C -0.040042 0.354646 0.200033 H 0.147201 -0.079919 1.145071 H 0.166150 1.435072 0.259791 H 0.662075 0.093798 -0.628005 C -1.525536 0.192852 -0.002326 O -2.166114 -0.401137 -0.887358 N -2.179680 0.640069 1.092372 H -1.709455 1.321845 1.675160 C -3.595133 0.330690 1.196958 H -3.882357 0.354493 2.210028 H -4.163263 1.077554 0.642158 H -3.733638 -0.612404 0.677369 NMA-30water-NPT-pos-1_01490 FINAL SINGLE POINT ENERGY -248.224868379270 Magnitude (Debye) : 4.08627 C -0.039498 0.354331 0.202671 H 0.151159 -0.065183 1.129249 H 0.151587 1.427690 0.268857 H 0.660309 0.105381 -0.647404 C -1.527117 0.191712 -0.007795 O -2.167536 -0.406451 -0.894367 N -2.181481 0.632900 1.085040 H -1.718272 1.317381 1.672813 C -3.597907 0.321053 1.193231 H -3.878728 0.320961 2.223378 H -4.167493 1.066920 0.645268 H -3.745872 -0.623444 0.675271 NMA-30water-NPT-pos-1_01491 FINAL SINGLE POINT ENERGY -248.225500477311 Magnitude (Debye) : 4.10710 C -0.038809 0.355304 0.202741 H 0.163566 -0.059927 1.128285 H 0.135797 1.422649 0.281760 H 0.648016 0.112057 -0.657160 C -1.529477 0.190124 -0.013080 O -2.168030 -0.411592 -0.901160 N -2.182987 0.625722 1.077446 H -1.731512 1.311482 1.671707 C -3.600374 0.311810 1.188873 H -3.876235 0.284663 2.242263 H -4.173675 1.058709 0.647853 H -3.759969 -0.636695 0.676928 NMA-30water-NPT-pos-1_01492 FINAL SINGLE POINT ENERGY -248.227695453944 Magnitude (Debye) : 4.11352 C -0.038157 0.357421 0.200200 H 0.184086 -0.064800 1.142014 H 0.119642 1.422340 0.297964 H 0.626044 0.114116 -0.657085 C -1.532531 0.187953 -0.018272 O -2.167525 -0.416499 -0.907683 N -2.184354 0.618550 1.069696 H -1.748579 1.304178 1.671655 C -3.602641 0.302806 1.184424 H -3.873267 0.246807 2.259715 H -4.181934 1.052941 0.650493 H -3.775114 -0.651336 0.681899 NMA-30water-NPT-pos-1_01493 FINAL SINGLE POINT ENERGY -248.229033945462 Magnitude (Debye) : 4.10832 C -0.037725 0.360371 0.195873 H 0.210280 -0.076714 1.162574 H 0.103883 1.427655 0.316794 H 0.597418 0.111472 -0.649735 C -1.536121 0.185092 -0.023428 O -2.165982 -0.421132 -0.913906 N -2.185794 0.611371 1.061892 H -1.768392 1.295971 1.672756 C -3.604831 0.293897 1.180316 H -3.868563 0.208972 2.269855 H -4.191892 1.048981 0.654070 H -3.790467 -0.666388 0.689541 NMA-30water-NPT-pos-1_01494 FINAL SINGLE POINT ENERGY -248.228283588883 Magnitude (Debye) : 4.09723 C -0.037751 0.363925 0.191008 H 0.238661 -0.091216 1.179823 H 0.089107 1.437477 0.337316 H 0.567036 0.103665 -0.640287 C -1.540041 0.181487 -0.028559 O -2.163401 -0.425482 -0.919831 N -2.187542 0.604158 1.054134 H -1.789627 1.287573 1.675219 C -3.607054 0.284964 1.176790 H -3.861522 0.172854 2.269337 H -4.202811 1.045748 0.659555 H -3.805241 -0.680901 0.698963 NMA-30water-NPT-pos-1_01495 FINAL SINGLE POINT ENERGY -248.226643933171 Magnitude (Debye) : 4.08684 C -0.038530 0.368047 0.186815 H 0.265855 -0.104515 1.185881 H 0.075791 1.449083 0.358246 H 0.540588 0.090057 -0.635386 C -1.544050 0.177146 -0.033627 O -2.159829 -0.429576 -0.925497 N -2.189833 0.596901 1.046534 H -1.810989 1.279546 1.679097 C -3.609397 0.275919 1.173887 H -3.852244 0.140002 2.257774 H -4.213847 1.042051 0.667752 H -3.818771 -0.694139 0.709009 NMA-30water-NPT-pos-1_01496 FINAL SINGLE POINT ENERGY -248.226041990156 Magnitude (Debye) : 4.08175 C -0.040281 0.372804 0.184107 H 0.289204 -0.114196 1.176547 H 0.064394 1.459234 0.378015 H 0.522297 0.070602 -0.640214 C -1.547899 0.172138 -0.038542 O -2.155345 -0.433472 -0.930979 N -2.192869 0.589620 1.039215 H -1.831425 1.271992 1.684052 C -3.611907 0.266711 1.171471 H -3.841465 0.111572 2.237736 H -4.224307 1.036938 0.679090 H -3.830561 -0.705713 0.718285 NMA-30water-NPT-pos-1_01497 FINAL SINGLE POINT ENERGY -248.226668617170 Magnitude (Debye) : 4.08319 C -0.042987 0.378184 0.183027 H 0.307002 -0.119318 1.151203 H 0.055394 1.465332 0.394995 H 0.512686 0.046967 -0.655208 C -1.551351 0.166576 -0.043175 O -2.150051 -0.437243 -0.936379 N -2.196798 0.582374 1.032312 H -1.850202 1.264492 1.689291 C -3.614576 0.257322 1.169251 H -3.830422 0.088128 2.214443 H -4.233843 1.029939 0.693499 H -3.840301 -0.715617 0.725259 NMA-30water-NPT-pos-1_01498 FINAL SINGLE POINT ENERGY -248.227134108562 Magnitude (Debye) : 4.08905 C -0.046408 0.384017 0.183031 H 0.318666 -0.120448 1.112535 H 0.049250 1.466174 0.407792 H 0.508679 0.022806 -0.675881 C -1.554190 0.160606 -0.047375 O -2.144054 -0.440972 -0.941811 N -2.201706 0.575242 1.025951 H -1.866834 1.256306 1.693746 C -3.617343 0.247758 1.166842 H -3.820606 0.069548 2.194796 H -4.242543 1.021191 0.710399 H -3.847856 -0.724145 0.728446 NMA-30water-NPT-pos-1_01499 FINAL SINGLE POINT ENERGY -248.226675526288 Magnitude (Debye) : 4.09456 C -0.050292 0.390051 0.183147 H 0.324953 -0.119792 1.066362 H 0.046342 1.462248 0.415477 H 0.505886 0.002653 -0.695948 C -1.556248 0.154382 -0.050992 O -2.137448 -0.444736 -0.947388 N -2.207627 0.568294 1.020226 H -1.880953 1.246741 1.696406 C -3.620125 0.238022 1.163908 H -3.813317 0.055229 2.185237 H -4.250897 1.011399 0.728805 H -3.853237 -0.731719 0.726653 NMA-30water-NPT-pos-1_01500 FINAL SINGLE POINT ENERGY -248.225899685006 Magnitude (Debye) : 4.09408 C -0.054546 0.396078 0.182264 H 0.328049 -0.121179 1.021098 H 0.046922 1.455601 0.417715 H 0.500661 -0.009492 -0.710385 C -1.557412 0.148049 -0.053904 O -2.130307 -0.448596 -0.953197 N -2.214545 0.561571 1.015177 H -1.892198 1.235492 1.696676 C -3.622866 0.228072 1.160358 H -3.809143 0.044565 2.188787 H -4.259650 1.001634 0.747535 H -3.856562 -0.738677 0.719221 NMA-30water-NPT-pos-1_01501 FINAL SINGLE POINT ENERGY -248.226172442329 Magnitude (Debye) : 4.08431 C -0.059244 0.401973 0.179406 H 0.330954 -0.129128 0.985707 H 0.051098 1.449299 0.414787 H 0.490947 -0.010999 -0.716724 C -1.557642 0.141732 -0.056032 O -2.122681 -0.452594 -0.959295 N -2.222409 0.555069 1.010785 H -1.900177 1.222817 1.694573 C -3.625586 0.217816 1.156457 H -3.807758 0.037300 2.203377 H -4.269514 0.992959 0.765478 H -3.858020 -0.745118 0.706166 NMA-30water-NPT-pos-1_01502 FINAL SINGLE POINT ENERGY -248.228378802316 Magnitude (Debye) : 4.06687 C -0.064489 0.407596 0.174076 H 0.335714 -0.146409 0.965767 H 0.058810 1.446458 0.407486 H 0.476422 -0.000933 -0.715221 C -1.556978 0.135533 -0.057342 O -2.114597 -0.456754 -0.965697 N -2.231127 0.548748 1.006970 H -1.904510 1.209461 1.690701 C -3.628382 0.207153 1.152702 H -3.808249 0.033369 2.223084 H -4.280826 0.985997 0.781825 H -3.857851 -0.750864 0.688154 NMA-30water-NPT-pos-1_01503 FINAL SINGLE POINT ENERGY -248.231385101124 Magnitude (Debye) : 4.04841 C -0.070257 0.412701 0.166522 H 0.341671 -0.171590 0.960412 H 0.069757 1.449031 0.396896 H 0.458492 0.019832 -0.708742 C -1.555541 0.129532 -0.057843 O -2.106070 -0.461081 -0.972390 N -2.240571 0.542550 1.003609 H -1.904953 1.196356 1.686009 C -3.631416 0.196048 1.149596 H -3.809644 0.032469 2.241039 H -4.293313 0.980624 0.796163 H -3.856346 -0.755539 0.666341 NMA-30water-NPT-pos-1_01504 FINAL SINGLE POINT ENERGY -248.233158763995 Magnitude (Debye) : 4.03778 C -0.076411 0.417047 0.157628 H 0.345899 -0.199485 0.963693 H 0.083261 1.456925 0.384130 H 0.440193 0.048679 -0.702572 C -1.553526 0.123794 -0.057571 O -2.097103 -0.465570 -0.979329 N -2.250567 0.536433 1.000569 H -1.901583 1.184208 1.681395 C -3.634884 0.184558 1.147484 H -3.811270 0.033818 2.251760 H -4.306110 0.975989 0.808404 H -3.853855 -0.758725 0.642141 NMA-30water-NPT-pos-1_01505 FINAL SINGLE POINT ENERGY -248.233410504413 Magnitude (Debye) : 4.04180 C -0.082830 0.420584 0.148532 H 0.345216 -0.223936 0.968509 H 0.098195 1.468035 0.370163 H 0.425636 0.081793 -0.703545 C -1.551189 0.118369 -0.056594 O -2.087695 -0.470202 -0.986455 N -2.260891 0.530393 0.997731 H -1.894941 1.173145 1.677331 C -3.638986 0.172824 1.146500 H -3.812879 0.036174 2.252249 H -4.318047 0.970846 0.818595 H -3.850798 -0.760121 0.617024 NMA-30water-NPT-pos-1_01506 FINAL SINGLE POINT ENERGY -248.233679289001 Magnitude (Debye) : 4.06235 C -0.089409 0.423459 0.140199 H 0.337631 -0.240072 0.969238 H 0.113064 1.479186 0.355835 H 0.418402 0.115507 -0.717564 C -1.548828 0.113290 -0.055017 O -2.077847 -0.474949 -0.993694 N -2.271274 0.524473 0.995015 H -1.886076 1.162648 1.673726 C -3.643884 0.161028 1.146565 H -3.814655 0.037971 2.242340 H -4.328032 0.964023 0.826743 H -3.847643 -0.759664 0.592347 NMA-30water-NPT-pos-1_01507 FINAL SINGLE POINT ENERGY -248.234808482709 Magnitude (Debye) : 4.09640 C -0.095933 0.425849 0.133057 H 0.322736 -0.245166 0.962538 H 0.126259 1.487347 0.341916 H 0.419288 0.147861 -0.745970 C -1.546756 0.108565 -0.052985 O -2.067556 -0.479775 -1.000964 N -2.281417 0.518746 0.992365 H -1.876406 1.151801 1.670128 C -3.649662 0.149359 1.147400 H -3.817189 0.037461 2.224727 H -4.335389 0.954818 0.832703 H -3.844880 -0.757604 0.569224 NMA-30water-NPT-pos-1_01508 FINAL SINGLE POINT ENERGY -248.235624627733 Magnitude (Debye) : 4.13769 C -0.102029 0.427890 0.126861 H 0.301639 -0.238800 0.947443 H 0.136330 1.490526 0.329160 H 0.425469 0.178828 -0.784137 C -1.545277 0.104177 -0.050697 O -2.056818 -0.484632 -1.008168 N -2.291030 0.513277 0.989745 H -1.867442 1.139723 1.666098 C -3.656296 0.137984 1.148539 H -3.821409 0.032881 2.204652 H -4.340037 0.943215 0.836183 H -3.842975 -0.754516 0.548456 NMA-30water-NPT-pos-1_01509 FINAL SINGLE POINT ENERGY -248.235018943309 Magnitude (Debye) : 4.17858 C -0.107312 0.429734 0.120904 H 0.276840 -0.222926 0.925445 H 0.142176 1.488217 0.318307 H 0.432150 0.209057 -0.824115 C -1.544653 0.100086 -0.048392 O -2.045632 -0.489471 -1.015204 N -2.299865 0.508101 0.987115 H -1.860466 1.125946 1.661573 C -3.663656 0.127031 1.149414 H -3.828403 0.022652 2.188772 H -4.342522 0.929910 0.836822 H -3.842338 -0.751264 0.530496 NMA-30water-NPT-pos-1_01510 FINAL SINGLE POINT ENERGY -248.233229949611 Magnitude (Debye) : 4.21173 C -0.111577 0.431638 0.114307 H 0.252107 -0.201874 0.900620 H 0.143149 1.481515 0.310086 H 0.434846 0.238755 -0.858356 C -1.545086 0.096241 -0.046335 O -2.034004 -0.494244 -1.021970 N -2.307754 0.503203 0.984428 H -1.856300 1.110619 1.657044 C -3.671547 0.116576 1.149537 H -3.839034 0.005670 2.182687 H -4.343884 0.916129 0.834342 H -3.843301 -0.748916 0.515470 NMA-30water-NPT-pos-1_01511 FINAL SINGLE POINT ENERGY -248.231535618046 Magnitude (Debye) : 4.23203 C -0.114879 0.433960 0.106219 H 0.232047 -0.181863 0.879178 H 0.139066 1.472938 0.305207 H 0.430633 0.267412 -0.881785 C -1.546692 0.092596 -0.044787 O -2.021958 -0.498916 -1.028377 N -2.314633 0.498516 0.981634 H -1.855201 1.094465 1.653523 C -3.679770 0.106629 1.148730 H -3.853476 -0.018367 2.187953 H -4.345387 0.903290 0.828717 H -3.846097 -0.748596 0.503262 NMA-30water-NPT-pos-1_01512 FINAL SINGLE POINT ENERGY -248.231360035609 Magnitude (Debye) : 4.23785 C -0.117461 0.437024 0.096028 H 0.220915 -0.169089 0.867329 H 0.130140 1.465884 0.304351 H 0.418476 0.293993 -0.892387 C -1.549490 0.089123 -0.043962 O -2.009550 -0.503477 -1.034367 N -2.320535 0.493943 0.978688 H -1.856949 1.078537 1.652300 C -3.688186 0.097143 1.147199 H -3.871012 -0.048762 2.201017 H -4.348164 0.892552 0.820321 H -3.850841 -0.751262 0.493648 NMA-30water-NPT-pos-1_01513 FINAL SINGLE POINT ENERGY -248.232995712970 Magnitude (Debye) : 4.23137 C -0.119598 0.440927 0.083689 H 0.220793 -0.166482 0.867428 H 0.116801 1.463628 0.308109 H 0.399271 0.317185 -0.891343 C -1.553398 0.085815 -0.043999 O -1.996869 -0.507943 -1.039928 N -2.325579 0.489380 0.975575 H -1.861102 1.063811 1.654528 C -3.696737 0.088031 1.145358 H -3.890318 -0.083911 2.215223 H -4.352883 0.884412 0.809965 H -3.857511 -0.757457 0.486443 NMA-30water-NPT-pos-1_01514 FINAL SINGLE POINT ENERGY -248.234579486146 Magnitude (Debye) : 4.21755 C -0.121502 0.445480 0.069936 H 0.230671 -0.171974 0.875817 H 0.099463 1.468048 0.316782 H 0.375845 0.335634 -0.883156 C -1.558236 0.082693 -0.044942 O -1.984039 -0.512358 -1.045096 N -2.329927 0.484749 0.972327 H -1.867315 1.050783 1.660750 C -3.705431 0.079191 1.143584 H -3.909943 -0.121673 2.223911 H -4.359572 0.878517 0.798830 H -3.865933 -0.767121 0.481603 NMA-30water-NPT-pos-1_01515 FINAL SINGLE POINT ENERGY -248.234448631782 Magnitude (Debye) : 4.20241 C -0.123370 0.450426 0.056095 H 0.247476 -0.180366 0.885130 H 0.078371 1.478695 0.330051 H 0.352714 0.348189 -0.875444 C -1.563749 0.079797 -0.046747 O -1.971211 -0.516782 -1.049951 N -2.333754 0.480015 0.969036 H -1.875550 1.039238 1.670597 C -3.714305 0.070530 1.142066 H -3.928667 -0.159793 2.222481 H -4.367698 0.873796 0.788279 H -3.875789 -0.779579 0.479204 NMA-30water-NPT-pos-1_01516 FINAL SINGLE POINT ENERGY -248.233413341354 Magnitude (Debye) : 4.19088 C -0.125435 0.455658 0.043639 H 0.267772 -0.186406 0.888209 H 0.053710 1.492908 0.346760 H 0.334949 0.354229 -0.877085 C -1.569633 0.077176 -0.049308 O -1.958544 -0.521281 -1.054609 N -2.337237 0.475183 0.965843 H -1.886034 1.028371 1.682855 C -3.723392 0.061966 1.140771 H -3.945682 -0.196270 2.209197 H -4.376453 0.868853 0.779621 H -3.886646 -0.793714 0.479301 NMA-30water-NPT-pos-1_01517 FINAL SINGLE POINT ENERGY -248.233491001142 Magnitude (Debye) : 4.18543 C -0.127857 0.461232 0.033640 H 0.288767 -0.186482 0.880250 H 0.025859 1.506932 0.365003 H 0.325766 0.354102 -0.893773 C -1.575559 0.074881 -0.052492 O -1.946203 -0.525918 -1.059199 N -2.340556 0.470273 0.962908 H -1.899010 1.017169 1.695875 C -3.732683 0.053443 1.139467 H -3.960676 -0.229645 2.185328 H -4.385092 0.862421 0.773880 H -3.898019 -0.808270 0.481724 NMA-30water-NPT-pos-1_01518 FINAL SINGLE POINT ENERGY -248.234429584904 Magnitude (Debye) : 4.18646 C -0.130585 0.467248 0.026349 H 0.308662 -0.178994 0.859245 H -0.004427 1.517325 0.382535 H 0.324410 0.349438 -0.923801 C -1.581199 0.072947 -0.056164 O -1.934341 -0.530745 -1.063837 N -2.343895 0.465287 0.960366 H -1.914438 1.004831 1.708097 C -3.742087 0.044935 1.137756 H -3.973871 -0.259238 2.154990 H -4.393196 0.853737 0.771630 H -3.909420 -0.822148 0.485902 NMA-30water-NPT-pos-1_01519 FINAL SINGLE POINT ENERGY -248.234423810736 Magnitude (Debye) : 4.19268 C -0.133413 0.473773 0.021263 H 0.326756 -0.164298 0.825845 H -0.036031 1.521980 0.397269 H 0.326847 0.342912 -0.959162 C -1.586244 0.071391 -0.060203 O -1.923085 -0.535802 -1.068613 N -2.347447 0.460191 0.958292 H -1.931827 0.991055 1.718474 C -3.751420 0.036455 1.135139 H -3.985979 -0.285253 2.124548 H -4.400820 0.842760 0.772914 H -3.920420 -0.834638 0.490800 NMA-30water-NPT-pos-1_01520 FINAL SINGLE POINT ENERGY -248.232937138241 Magnitude (Debye) : 4.20046 C -0.136190 0.480858 0.017513 H 0.343592 -0.144648 0.783218 H -0.067631 1.520603 0.407710 H 0.328319 0.337535 -0.990590 C -1.590427 0.070207 -0.064504 O -1.912541 -0.541116 -1.073578 N -2.351401 0.454912 0.956678 H -1.950224 0.976128 1.726710 C -3.760430 0.028039 1.131134 H -3.997936 -0.308532 2.101057 H -4.408511 0.830217 0.777270 H -3.930697 -0.845514 0.494998 NMA-30water-NPT-pos-1_01521 FINAL SINGLE POINT ENERGY -248.230918444973 Magnitude (Debye) : 4.20500 C -0.138957 0.488565 0.014167 H 0.361084 -0.124060 0.736774 H -0.097873 1.514752 0.413204 H 0.325161 0.336024 -1.011283 C -1.593548 0.069365 -0.068962 O -1.902796 -0.546703 -1.078751 N -2.355937 0.449342 0.955435 H -1.968376 0.960836 1.733243 C -3.768878 0.019688 1.125481 H -4.010336 -0.329775 2.089583 H -4.417201 0.817430 0.783868 H -3.940071 -0.854985 0.496939 NMA-30water-NPT-pos-1_01522 FINAL SINGLE POINT ENERGY -248.229562860901 Magnitude (Debye) : 4.20214 C -0.141959 0.496966 0.010405 H 0.382195 -0.107541 0.693116 H -0.125522 1.507519 0.414017 H 0.315373 0.340466 -1.018080 C -1.595490 0.068813 -0.073470 O -1.893920 -0.552565 -1.084124 N -2.361209 0.443365 0.954416 H -1.985000 0.946180 1.738933 C -3.776622 0.011308 1.118303 H -4.022858 -0.348632 2.090760 H -4.427914 0.805937 0.791745 H -3.948500 -0.863504 0.495259 NMA-30water-NPT-pos-1_01523 FINAL SINGLE POINT ENERGY -248.229620113529 Magnitude (Debye) : 4.19098 C -0.145504 0.506041 0.005722 H 0.409497 -0.099101 0.657681 H -0.149570 1.502825 0.411214 H 0.298660 0.352167 -1.011507 C -1.596226 0.068473 -0.077919 O -1.885967 -0.558689 -1.089664 N -2.367311 0.436889 0.953450 H -1.999090 0.932992 1.744542 C -3.783649 0.002724 1.110064 H -4.034252 -0.363577 2.100725 H -4.441331 0.796916 0.800071 H -3.956042 -0.871487 0.489102 NMA-30water-NPT-pos-1_01524 FINAL SINGLE POINT ENERGY -248.230428889729 Magnitude (Debye) : 4.17495 C -0.149780 0.515577 0.000169 H 0.442951 -0.099291 0.632179 H -0.169272 1.504269 0.406313 H 0.276433 0.371542 -0.995700 C -1.595821 0.068244 -0.082207 O -1.878969 -0.565038 -1.095310 N -2.374262 0.429864 0.952386 H -2.010168 0.921612 1.750212 C -3.790057 -0.006227 1.101348 H -4.042916 -0.372739 2.113412 H -4.457360 0.790667 0.808320 H -3.962800 -0.879068 0.478290 NMA-30water-NPT-pos-1_01525 FINAL SINGLE POINT ENERGY -248.230476037403 Magnitude (Debye) : 4.16040 C -0.154769 0.525234 -0.005588 H 0.479055 -0.104714 0.614375 H -0.184141 1.513815 0.400733 H 0.251740 0.398097 -0.978249 C -1.594422 0.067998 -0.086254 O -1.872928 -0.571548 -1.100970 N -2.381995 0.422291 0.951116 H -2.018359 0.911786 1.755260 C -3.796015 -0.015609 1.092642 H -4.047551 -0.374857 2.123083 H -4.474987 0.786431 0.816264 H -3.968885 -0.885997 0.463310 NMA-30water-NPT-pos-1_01526 FINAL SINGLE POINT ENERGY -248.229628864232 Magnitude (Debye) : 4.15210 C -0.160347 0.534756 -0.010515 H 0.512455 -0.110094 0.600311 H -0.193921 1.530970 0.395327 H 0.228691 0.430679 -0.968985 C -1.592246 0.067590 -0.090025 O -1.867823 -0.578133 -1.106522 N -2.390376 0.414211 0.949566 H -2.024262 0.902853 1.758416 C -3.801715 -0.025369 1.084244 H -4.047499 -0.369768 2.125808 H -4.492523 0.782705 0.823797 H -3.974395 -0.891714 0.445164 NMA-30water-NPT-pos-1_01527 FINAL SINGLE POINT ENERGY -248.229712413423 Magnitude (Debye) : 4.15126 C -0.166341 0.544093 -0.013683 H 0.538196 -0.110675 0.586433 H -0.198600 1.553041 0.390277 H 0.210773 0.468143 -0.976162 C -1.589551 0.066872 -0.093531 O -1.863599 -0.584689 -1.111817 N -2.399218 0.405681 0.947668 H -2.028692 0.894087 1.758363 C -3.807310 -0.035363 1.076243 H -4.042831 -0.358478 2.120034 H -4.508107 0.777841 0.830720 H -3.979421 -0.895578 0.425127 NMA-30water-NPT-pos-1_01528 FINAL SINGLE POINT ENERGY -248.231350892970 Magnitude (Debye) : 4.15679 C -0.172458 0.553355 -0.014806 H 0.552990 -0.103410 0.570428 H -0.198465 1.576268 0.385369 H 0.198669 0.509901 -1.001112 C -1.586613 0.065698 -0.096827 O -1.860180 -0.591106 -1.116691 N -2.408297 0.396751 0.945328 H -2.032408 0.885023 1.754279 C -3.812874 -0.045389 1.068539 H -4.034304 -0.343025 2.106731 H -4.520222 0.770635 0.836601 H -3.984064 -0.897131 0.404501 NMA-30water-NPT-pos-1_01529 FINAL SINGLE POINT ENERGY -248.232804751542 Magnitude (Debye) : 4.16698 C -0.178297 0.562765 -0.014385 H 0.555642 -0.087266 0.551361 H -0.194136 1.597053 0.380394 H 0.189956 0.555542 -1.036964 C -1.583705 0.063955 -0.099990 O -1.857472 -0.597282 -1.120983 N -2.417379 0.387452 0.942404 H -2.035929 0.875646 1.746177 C -3.818383 -0.055228 1.060873 H -4.023259 -0.326224 2.089288 H -4.528060 0.760719 0.840752 H -3.988458 -0.896326 0.384403 NMA-30water-NPT-pos-1_01530 FINAL SINGLE POINT ENERGY -248.232617766295 Magnitude (Debye) : 4.17907 C -0.183539 0.572656 -0.013360 H 0.547228 -0.063303 0.529712 H -0.186555 1.612837 0.375445 H 0.181088 0.604075 -1.073247 C -1.581089 0.061568 -0.103091 O -1.855380 -0.603141 -1.124565 N -2.426230 0.377791 0.938706 H -2.039484 0.866413 1.734953 C -3.823730 -0.064671 1.052889 H -4.011405 -0.311236 2.072854 H -4.531693 0.748694 0.842321 H -3.992800 -0.893653 0.365613 NMA-30water-NPT-pos-1_01531 FINAL SINGLE POINT ENERGY -248.231092172871 Magnitude (Debye) : 4.18939 C -0.188120 0.583448 -0.012712 H 0.531259 -0.034711 0.507442 H -0.176919 1.622557 0.371073 H 0.169292 0.653787 -1.100872 C -1.579006 0.058520 -0.106168 O -1.853815 -0.608643 -1.127361 N -2.434632 0.367764 0.934022 H -2.043088 0.858098 1.722103 C -3.828768 -0.073561 1.044266 H -4.000429 -0.300919 2.062657 H -4.532026 0.736014 0.840445 H -3.997348 -0.890131 0.348507 NMA-30water-NPT-pos-1_01532 FINAL SINGLE POINT ENERGY -248.229467902274 Magnitude (Debye) : 4.19484 C -0.192283 0.595591 -0.013288 H 0.513510 -0.006583 0.487838 H -0.166579 1.626787 0.368318 H 0.153209 0.702614 -1.114213 C -1.577662 0.054854 -0.109219 O -1.852706 -0.613787 -1.129350 N -2.442384 0.357375 0.928168 H -2.046733 0.851495 1.709198 C -3.833363 -0.081829 1.034903 H -3.991552 -0.297115 2.061487 H -4.530515 0.724619 0.834455 H -4.002400 -0.887170 0.333093 NMA-30water-NPT-pos-1_01533 FINAL SINGLE POINT ENERGY -248.229079624646 Magnitude (Debye) : 4.19446 C -0.196475 0.609446 -0.015704 H 0.500686 0.015265 0.474600 H -0.156910 1.627602 0.368670 H 0.132819 0.748549 -1.111322 C -1.577212 0.050662 -0.112204 O -1.851990 -0.618603 -1.130569 N -2.449300 0.346654 0.921032 H -2.050611 0.847077 1.697296 C -3.837440 -0.089493 1.025025 H -3.985314 -0.300302 2.067982 H -4.528689 0.716347 0.824059 H -4.008234 -0.886274 0.319163 NMA-30water-NPT-pos-1_01534 FINAL SINGLE POINT ENERGY -248.230553616475 Magnitude (Debye) : 4.19001 C -0.201088 0.625089 -0.020183 H 0.497360 0.026875 0.469843 H -0.149174 1.628052 0.373930 H 0.109263 0.789980 -1.093776 C -1.577751 0.046068 -0.115065 O -1.851618 -0.623140 -1.131097 N -2.455214 0.335671 0.912619 H -2.055261 0.844771 1.686572 C -3.841002 -0.096616 1.015083 H -3.981769 -0.309789 2.077320 H -4.527595 0.712286 0.809457 H -4.015036 -0.888647 0.306527 NMA-30water-NPT-pos-1_01535 FINAL SINGLE POINT ENERGY -248.232515263933 Magnitude (Debye) : 4.18522 C -0.206222 0.642178 -0.026365 H 0.503137 0.028577 0.472288 H -0.144418 1.631151 0.385879 H 0.084724 0.826040 -1.066739 C -1.579305 0.041215 -0.117744 O -1.851553 -0.627456 -1.131043 N -2.460000 0.324534 0.903049 H -2.061493 0.843989 1.676377 C -3.844140 -0.103258 1.005533 H -3.980810 -0.324225 2.083618 H -4.527421 0.712333 0.791348 H -4.022839 -0.894816 0.295259 NMA-30water-NPT-pos-1_01536 FINAL SINGLE POINT ENERGY -248.233000311424 Magnitude (Debye) : 4.18409 C -0.211729 0.660064 -0.033303 H 0.513239 0.024591 0.477738 H -0.143461 1.638585 0.405708 H 0.062311 0.856973 -1.038952 C -1.581824 0.036248 -0.120212 O -1.851766 -0.631610 -1.130533 N -2.463592 0.313371 0.892529 H -2.070135 0.843906 1.665668 C -3.847002 -0.109458 0.996654 H -3.982360 -0.342043 2.082090 H -4.527501 0.715220 0.770808 H -4.031474 -0.904456 0.285806 NMA-30water-NPT-pos-1_01537 FINAL SINGLE POINT ENERGY -248.232285575163 Magnitude (Debye) : 4.18936 C -0.217430 0.678080 -0.039695 H 0.521724 0.020362 0.481324 H -0.146948 1.649827 0.433373 H 0.045550 0.884222 -1.021344 C -1.585184 0.031309 -0.122479 O -1.852227 -0.635664 -1.129696 N -2.465995 0.302299 0.881316 H -2.081727 0.843816 1.653535 C -3.849753 -0.115242 0.988476 H -3.986395 -0.361747 2.070184 H -4.526672 0.718981 0.749097 H -4.040592 -0.916507 0.278867 NMA-30water-NPT-pos-1_01538 FINAL SINGLE POINT ENERGY -248.232693376575 Magnitude (Debye) : 4.20201 C -0.223213 0.695775 -0.044386 H 0.524029 0.020348 0.479259 H -0.155350 1.662325 0.467283 H 0.037076 0.909659 -1.022484 C -1.589187 0.026548 -0.124598 O -1.852909 -0.639684 -1.128669 N -2.467298 0.291412 0.869676 H -2.096319 0.843414 1.639608 C -3.852525 -0.120634 0.980797 H -3.992933 -0.382097 2.047969 H -4.523797 0.721617 0.727448 H -4.049734 -0.929543 0.275085 NMA-30water-NPT-pos-1_01539 FINAL SINGLE POINT ENERGY -248.234535079569 Magnitude (Debye) : 4.22197 C -0.228982 0.713010 -0.046921 H 0.517846 0.027149 0.469457 H -0.168896 1.672668 0.504595 H 0.037077 0.934117 -1.042725 C -1.593579 0.022120 -0.126663 O -1.853782 -0.643749 -1.127600 N -2.467672 0.280767 0.857869 H -2.113429 0.842927 1.624216 C -3.855385 -0.125657 0.973235 H -4.002043 -0.402260 2.018141 H -4.518193 0.721652 0.706884 H -4.058444 -0.942202 0.274698 NMA-30water-NPT-pos-1_01540 FINAL SINGLE POINT ENERGY -248.235643256169 Magnitude (Debye) : 4.24852 C -0.234645 0.729904 -0.047662 H 0.503183 0.041339 0.451592 H -0.187499 1.677909 0.541950 H 0.043168 0.956891 -1.073697 C -1.598072 0.018184 -0.128800 O -1.854820 -0.647952 -1.126647 N -2.467359 0.270395 0.846149 H -2.132157 0.843032 1.608267 C -3.858319 -0.130332 0.965291 H -4.013856 -0.421894 1.985642 H -4.509879 0.718494 0.688085 H -4.066363 -0.953552 0.277272 NMA-30water-NPT-pos-1_01541 FINAL SINGLE POINT ENERGY -248.234593163927 Magnitude (Debye) : 4.27918 C -0.240221 0.746682 -0.047378 H 0.482282 0.061425 0.427032 H -0.210764 1.676432 0.576277 H 0.051891 0.976744 -1.103963 C -1.602366 0.014896 -0.131156 O -1.855997 -0.652394 -1.125976 N -2.466642 0.260313 0.834775 H -2.151433 0.844600 1.592874 C -3.861226 -0.134679 0.956469 H -4.028514 -0.441026 1.956514 H -4.499635 0.712563 0.671316 H -4.073287 -0.963296 0.281640 NMA-30water-NPT-pos-1_01542 FINAL SINGLE POINT ENERGY -248.232063498725 Magnitude (Debye) : 4.30975 C -0.245937 0.763567 -0.046873 H 0.459463 0.083877 0.398699 H -0.238051 1.668277 0.605395 H 0.060098 0.992965 -1.124150 C -1.606167 0.012395 -0.133898 O -1.857282 -0.657170 -1.125743 N -2.465823 0.250553 0.824038 H -2.170299 0.848306 1.578864 C -3.863957 -0.138748 0.946439 H -4.045938 -0.459583 1.935768 H -4.488897 0.705206 0.656426 H -4.079179 -0.971777 0.286062 NMA-30water-NPT-pos-1_01543 FINAL SINGLE POINT ENERGY -248.229509928550 Magnitude (Debye) : 4.33487 C -0.252199 0.780721 -0.046817 H 0.440460 0.103652 0.370544 H -0.268562 1.655096 0.628347 H 0.065501 1.005727 -1.128761 C -1.609214 0.010782 -0.137210 O -1.858644 -0.662357 -1.126082 N -2.465193 0.241181 0.814265 H -2.188104 0.854296 1.566380 C -3.866374 -0.142669 0.935197 H -4.065500 -0.476723 1.925119 H -4.479469 0.698362 0.642940 H -4.084123 -0.979775 0.288592 NMA-30water-NPT-pos-1_01544 FINAL SINGLE POINT ENERGY -248.228234156521 Magnitude (Debye) : 4.34988 C -0.259446 0.798137 -0.047659 H 0.430543 0.115926 0.346330 H -0.301427 1.639819 0.645504 H 0.066782 1.016065 -1.116251 C -1.611305 0.010104 -0.141291 O -1.860049 -0.667998 -1.127087 N -2.465006 0.232301 0.805809 H -2.204535 0.862092 1.554834 C -3.868412 -0.146651 0.923063 H -4.085871 -0.490607 1.922344 H -4.473058 0.693947 0.630262 H -4.088237 -0.988100 0.287555 NMA-30water-NPT-pos-1_01545 FINAL SINGLE POINT ENERGY -248.228221219895 Magnitude (Debye) : 4.35270 C -0.267917 0.815475 -0.049485 H 0.431755 0.118836 0.328066 H -0.335770 1.626037 0.658385 H 0.063697 1.025778 -1.088931 C -1.612308 0.010352 -0.146334 O -1.861455 -0.674094 -1.128798 N -2.465455 0.224037 0.798985 H -2.219491 0.870775 1.543222 C -3.870105 -0.150916 0.910503 H -4.105267 -0.498934 1.922805 H -4.470699 0.693085 0.617923 H -4.091552 -0.997137 0.281960 NMA-30water-NPT-pos-1_01546 FINAL SINGLE POINT ENERGY -248.228025290308 Magnitude (Debye) : 4.34412 C -0.277560 0.832015 -0.051915 H 0.441563 0.114924 0.315485 H -0.370747 1.617071 0.669077 H 0.057300 1.037346 -1.053101 C -1.612184 0.011463 -0.152497 O -1.862804 -0.680595 -1.131199 N -2.466653 0.216494 0.794012 H -2.232934 0.879380 1.530617 C -3.871576 -0.155605 0.897916 H -4.121936 -0.499804 1.921682 H -4.472371 0.695556 0.605753 H -4.093943 -1.006555 0.271703 NMA-30water-NPT-pos-1_01547 FINAL SINGLE POINT ENERGY -248.226714170010 Magnitude (Debye) : 4.32595 C -0.288178 0.846884 -0.054126 H 0.454508 0.109603 0.307051 H -0.405535 1.614964 0.679308 H 0.050104 1.053763 -1.018768 C -1.611008 0.013338 -0.159871 O -1.864030 -0.687418 -1.134230 N -2.468617 0.209733 0.790958 H -2.244792 0.887270 1.516593 C -3.873003 -0.160731 0.885512 H -4.134582 -0.492326 1.915536 H -4.477026 0.699819 0.593857 H -4.095152 -1.015365 0.257468 NMA-30water-NPT-pos-1_01548 FINAL SINGLE POINT ENERGY -248.225940989506 Magnitude (Debye) : 4.29923 C -0.299612 0.859363 -0.055098 H 0.464957 0.108424 0.301224 H -0.439267 1.619871 0.689598 H 0.045468 1.077987 -0.997084 C -1.608969 0.015864 -0.168453 O -1.865058 -0.694453 -1.137810 N -2.471273 0.203752 0.789721 H -2.254943 0.894376 1.501421 C -3.874569 -0.166181 0.873305 H -4.142610 -0.476830 1.903014 H -4.483030 0.703624 0.582422 H -4.094879 -1.022285 0.240426 NMA-30water-NPT-pos-1_01549 FINAL SINGLE POINT ENERGY -248.227694620800 Magnitude (Debye) : 4.26570 C -0.311713 0.869110 -0.054145 H 0.468835 0.115377 0.297012 H -0.471010 1.630275 0.699068 H 0.045524 1.111671 -0.994333 C -1.606362 0.018930 -0.178139 O -1.865812 -0.701585 -1.141849 N -2.474459 0.198488 0.790040 H -2.263269 0.901196 1.485999 C -3.876395 -0.171746 0.861147 H -4.146220 -0.454807 1.885024 H -4.488723 0.704825 0.571470 H -4.092897 -1.026215 0.221857 NMA-30water-NPT-pos-1_01550 FINAL SINGLE POINT ENERGY -248.230729956223 Magnitude (Debye) : 4.22967 C -0.324202 0.876252 -0.051368 H 0.464181 0.132359 0.294014 H -0.499861 1.643786 0.705973 H 0.049128 1.153787 -1.007096 C -1.603550 0.022432 -0.188738 O -1.866213 -0.708700 -1.146260 N -2.477942 0.193841 0.791544 H -2.269728 0.908546 1.471521 C -3.878503 -0.177164 0.848783 H -4.146381 -0.428649 1.864560 H -4.492870 0.702039 0.560693 H -4.089145 -1.026654 0.202845 NMA-30water-NPT-pos-1_01551 FINAL SINGLE POINT ENERGY -248.232550712398 Magnitude (Debye) : 4.19653 C -0.336721 0.881309 -0.047495 H 0.451264 0.159103 0.292408 H -0.525133 1.657984 0.708532 H 0.052561 1.200758 -1.025054 C -1.600938 0.026270 -0.200003 O -1.866189 -0.715686 -1.150964 N -2.481448 0.189715 0.793819 H -2.274461 0.917135 1.458999 C -3.880812 -0.182162 0.835929 H -4.144634 -0.401218 1.845967 H -4.494915 0.694999 0.549407 H -4.083767 -1.023930 0.184099 NMA-30water-NPT-pos-1_01552 FINAL SINGLE POINT ENERGY -248.232382193951 Magnitude (Debye) : 4.16917 C -0.349032 0.885029 -0.043394 H 0.432625 0.193182 0.293006 H -0.546537 1.670998 0.705598 H 0.051937 1.248001 -1.037590 C -1.598933 0.030332 -0.211660 O -1.865682 -0.722436 -1.155888 N -2.484694 0.186052 0.796476 H -2.277864 0.927125 1.448840 C -3.883180 -0.186502 0.822394 H -4.142639 -0.375237 1.833396 H -4.495049 0.684598 0.536628 H -4.077092 -1.019214 0.165896 NMA-30water-NPT-pos-1_01553 FINAL SINGLE POINT ENERGY -248.231178104637 Magnitude (Debye) : 4.14734 C -0.361126 0.888238 -0.039808 H 0.412951 0.230217 0.297302 H -0.564292 1.681828 0.697030 H 0.044664 1.291341 -1.037493 C -1.597909 0.034490 -0.223447 O -1.864650 -0.728843 -1.160967 N -2.487423 0.182848 0.799193 H -2.280577 0.937931 1.440721 C -3.885458 -0.190030 0.808224 H -4.141602 -0.352733 1.828763 H -4.494102 0.672675 0.521230 H -4.069562 -1.014308 0.148177 NMA-30water-NPT-pos-1_01554 FINAL SINGLE POINT ENERGY -248.230195644643 Magnitude (Debye) : 4.12899 C -0.373190 0.891698 -0.037286 H 0.398167 0.264789 0.307235 H -0.579143 1.690467 0.683805 H 0.029729 1.327709 -1.021652 C -1.598183 0.038597 -0.235123 O -1.863072 -0.734796 -1.166137 N -2.489429 0.180139 0.801719 H -2.283360 0.948416 1.433790 C -3.887538 -0.192677 0.793752 H -4.141938 -0.334829 1.830558 H -4.493252 0.661520 0.502171 H -4.061610 -1.011185 0.130776 NMA-30water-NPT-pos-1_01555 FINAL SINGLE POINT ENERGY -248.230282019504 Magnitude (Debye) : 4.11220 C -0.385426 0.895914 -0.036125 H 0.393087 0.292494 0.324320 H -0.592288 1.697823 0.667930 H 0.007635 1.355501 -0.990852 C -1.599982 0.042497 -0.246480 O -1.860947 -0.740182 -1.171341 N -2.490569 0.177965 0.803851 H -2.286903 0.957361 1.427080 C -3.889363 -0.194441 0.779481 H -4.143434 -0.321938 1.834572 H -4.493562 0.653169 0.478748 H -4.053530 -1.011395 0.113747 NMA-30water-NPT-pos-1_01556 FINAL SINGLE POINT ENERGY -248.230724929175 Magnitude (Debye) : 4.09603 C -0.397835 0.900936 -0.036236 H 0.398462 0.312198 0.348392 H -0.605206 1.705372 0.652132 H -0.019563 1.374919 -0.949732 C -1.603434 0.046038 -0.257327 O -1.858292 -0.744899 -1.176533 N -2.490787 0.176332 0.805416 H -2.291649 0.963950 1.419909 C -3.890929 -0.195345 0.765875 H -4.145693 -0.314043 1.835838 H -4.495494 0.648685 0.450818 H -4.045413 -1.015540 0.097647 NMA-30water-NPT-pos-1_01557 FINAL SINGLE POINT ENERGY -248.229613944356 Magnitude (Debye) : 4.08029 C -0.410191 0.906345 -0.037040 H 0.410262 0.326292 0.377115 H -0.619388 1.714537 0.639267 H -0.048131 1.388391 -0.906853 C -1.608565 0.049101 -0.267483 O -1.855145 -0.748866 -1.181688 N -2.490111 0.175194 0.806242 H -2.297709 0.968086 1.412116 C -3.892277 -0.195417 0.753201 H -4.148487 -0.310870 1.830386 H -4.498642 0.647776 0.418902 H -4.037176 -1.023090 0.083581 NMA-30water-NPT-pos-1_01558 FINAL SINGLE POINT ENERGY -248.226877238636 Magnitude (Debye) : 4.06575 C -0.422234 0.911477 -0.037557 H 0.422064 0.338687 0.406889 H -0.636035 1.725936 0.631507 H -0.072987 1.400502 -0.873713 C -1.615297 0.051622 -0.276760 O -1.851560 -0.752038 -1.186807 N -2.488655 0.174447 0.806163 H -2.304857 0.970431 1.404078 C -3.893472 -0.194672 0.741479 H -4.151913 -0.311969 1.816180 H -4.501830 0.648966 0.384118 H -4.028663 -1.032652 0.072936 NMA-30water-NPT-pos-1_01559 FINAL SINGLE POINT ENERGY -248.225405276076 Magnitude (Debye) : 4.05464 C -0.433789 0.915784 -0.036794 H 0.427985 0.352742 0.434171 H -0.655783 1.738902 0.629610 H -0.089397 1.416027 -0.860583 C -1.623465 0.053602 -0.284966 O -1.847602 -0.754407 -1.191917 N -2.486589 0.173955 0.805023 H -2.312624 0.972158 1.396511 C -3.894555 -0.193122 0.730513 H -4.156418 -0.316776 1.793458 H -4.503535 0.650214 0.347941 H -4.019746 -1.042530 0.066921 NMA-30water-NPT-pos-1_01560 FINAL SINGLE POINT ENERGY -248.226558756618 Magnitude (Debye) : 4.05027 C -0.444664 0.919218 -0.034331 H 0.424234 0.370355 0.456298 H -0.678586 1.751612 0.632685 H -0.095754 1.436030 -0.869965 C -1.632826 0.055102 -0.291927 O -1.843336 -0.755995 -1.197059 N -2.484127 0.173582 0.802712 H -2.320463 0.974460 1.390106 C -3.895511 -0.190780 0.719948 H -4.162772 -0.324671 1.764698 H -4.502381 0.649631 0.311899 H -4.010392 -1.051316 0.066133 NMA-30water-NPT-pos-1_01561 FINAL SINGLE POINT ENERGY -248.228153701174 Magnitude (Debye) : 4.05557 C -0.454600 0.922305 -0.030525 H 0.409536 0.391824 0.471835 H -0.703799 1.761774 0.638607 H -0.094426 1.456379 -0.894797 C -1.643073 0.056225 -0.297515 O -1.838831 -0.756844 -1.202280 N -2.481503 0.173241 0.799197 H -2.327902 0.977999 1.385134 C -3.896250 -0.187667 0.709361 H -4.171968 -0.335026 1.734165 H -4.497522 0.646018 0.277291 H -4.000675 -1.058325 0.070305 NMA-30water-NPT-pos-1_01562 FINAL SINGLE POINT ENERGY -248.228369616871 Magnitude (Debye) : 4.07180 C -0.463441 0.925819 -0.026147 H 0.385155 0.415932 0.480761 H -0.730445 1.767478 0.644833 H -0.089552 1.470919 -0.923954 C -1.653854 0.057091 -0.301674 O -1.834160 -0.757001 -1.207625 N -2.478967 0.172911 0.794549 H -2.334631 0.982585 1.381232 C -3.896634 -0.183828 0.698366 H -4.184967 -0.347146 1.706742 H -4.488855 0.639149 0.244967 H -3.990753 -1.063764 0.078274 NMA-30water-NPT-pos-1_01563 FINAL SINGLE POINT ENERGY -248.227378636958 Magnitude (Debye) : 4.09768 C -0.471290 0.930437 -0.021992 H 0.354838 0.440054 0.484636 H -0.757498 1.767828 0.649158 H -0.084789 1.474917 -0.947839 C -1.664783 0.057810 -0.304431 O -1.829395 -0.756507 -1.213123 N -2.476780 0.172634 0.788936 H -2.340483 0.987273 1.377488 C -3.896514 -0.179352 0.686775 H -4.202218 -0.360080 1.686033 H -4.477071 0.629828 0.215197 H -3.980834 -1.068624 0.088219 NMA-30water-NPT-pos-1_01564 FINAL SINGLE POINT ENERGY -248.226045952092 Magnitude (Debye) : 4.12971 C -0.478528 0.936608 -0.018755 H 0.324402 0.460443 0.486529 H -0.784104 1.763233 0.650199 H -0.082520 1.466229 -0.960448 C -1.675452 0.058470 -0.305909 O -1.824609 -0.755385 -1.218786 N -2.475205 0.172482 0.782595 H -2.345356 0.990828 1.372802 C -3.895787 -0.174424 0.674696 H -4.223171 -0.372384 1.672682 H -4.463549 0.619747 0.187634 H -3.971126 -1.074252 0.098105 NMA-30water-NPT-pos-1_01565 FINAL SINGLE POINT ENERGY -248.225246243566 Magnitude (Debye) : 4.16358 C -0.485673 0.944501 -0.016974 H 0.300227 0.473116 0.490262 H -0.809698 1.755406 0.647588 H -0.083814 1.445188 -0.959513 C -1.685455 0.059121 -0.306321 O -1.819875 -0.753644 -1.224602 N -2.474511 0.172515 0.775797 H -2.349148 0.992301 1.366338 C -3.894440 -0.169342 0.662500 H -4.246192 -0.382099 1.664262 H -4.450096 0.611088 0.161438 H -3.961821 -1.081695 0.106223 NMA-30water-NPT-pos-1_01566 FINAL SINGLE POINT ENERGY -248.225219548717 Magnitude (Debye) : 4.19592 C -0.493138 0.953911 -0.016882 H 0.286352 0.475538 0.498662 H -0.834017 1.747090 0.641936 H -0.088403 1.414291 -0.946398 C -1.694398 0.059785 -0.305948 O -1.815264 -0.751280 -1.230541 N -2.474954 0.172755 0.768801 H -2.351726 0.991456 1.357863 C -3.892555 -0.164485 0.650641 H -4.269036 -0.387097 1.656779 H -4.438467 0.605867 0.135602 H -3.953086 -1.091086 0.111595 NMA-30water-NPT-pos-1_01567 FINAL SINGLE POINT ENERGY -248.224752397678 Magnitude (Debye) : 4.22507 C -0.501041 0.964198 -0.018223 H 0.281994 0.468169 0.511861 H -0.857000 1.741505 0.634535 H -0.094467 1.377913 -0.926238 C -1.701919 0.060459 -0.305107 O -1.810835 -0.748285 -1.236557 N -2.476757 0.173176 0.761826 H -2.352936 0.988894 1.347861 C -3.890298 -0.160224 0.639457 H -4.289532 -0.385570 1.646529 H -4.429787 0.605154 0.109453 H -3.945076 -1.101424 0.114050 NMA-30water-NPT-pos-1_01568 FINAL SINGLE POINT ENERGY -248.222627465950 Magnitude (Debye) : 4.25026 C -0.509278 0.974398 -0.020234 H 0.282161 0.454307 0.527417 H -0.878543 1.741563 0.626780 H -0.098507 1.341765 -0.907746 C -1.707709 0.061133 -0.304112 O -1.806630 -0.744655 -1.242594 N -2.480081 0.173715 0.755037 H -2.352651 0.985863 1.337401 C -3.887896 -0.156819 0.629061 H -4.306147 -0.376413 1.631303 H -4.424156 0.608574 0.083050 H -3.937952 -1.110918 0.113971 NMA-30water-NPT-pos-1_01569 FINAL SINGLE POINT ENERGY -248.220222878814 Magnitude (Debye) : 4.27075 C -0.517723 0.983538 -0.021902 H 0.280652 0.438417 0.542031 H -0.898215 1.749062 0.619435 H -0.096146 1.311409 -0.900932 C -1.711528 0.061805 -0.303242 O -1.802670 -0.740390 -1.248596 N -2.484997 0.174302 0.748543 H -2.350859 0.983777 1.327755 C -3.885601 -0.154357 0.619326 H -4.318304 -0.359395 1.610897 H -4.420710 0.614444 0.057214 H -3.931903 -1.117672 0.111942 NMA-30water-NPT-pos-1_01570 FINAL SINGLE POINT ENERGY -248.219926859114 Magnitude (Debye) : 4.28504 C -0.526240 0.991004 -0.022519 H 0.272564 0.424546 0.553052 H -0.915074 1.764228 0.612132 H -0.084677 1.289880 -0.911506 C -1.713234 0.062487 -0.302719 O -1.798959 -0.735494 -1.254506 N -2.491465 0.174903 0.742424 H -2.347766 0.983592 1.319904 C -3.883645 -0.152757 0.609938 H -4.326487 -0.335141 1.587144 H -4.418080 0.620453 0.033144 H -3.927151 -1.120376 0.108447 NMA-30water-NPT-pos-1_01571 FINAL SINGLE POINT ENERGY -248.221215501369 Magnitude (Debye) : 4.29185 C -0.534539 0.996695 -0.022123 H 0.255269 0.415546 0.559078 H -0.927787 1.785813 0.603442 H -0.065559 1.276531 -0.936266 C -1.712799 0.063211 -0.302697 O -1.795485 -0.729984 -1.260276 N -2.499323 0.175548 0.736737 H -2.343876 0.985345 1.314154 C -3.882204 -0.151811 0.600485 H -4.332155 -0.304955 1.563544 H -4.414954 0.624474 0.011880 H -3.923963 -1.118748 0.103724 NMA-30water-NPT-pos-1_01572 FINAL SINGLE POINT ENERGY -248.222276382617 Magnitude (Debye) : 4.29053 C -0.542229 1.000872 -0.021341 H 0.228522 0.412808 0.560076 H -0.935000 1.811610 0.591456 H -0.043596 1.268614 -0.965624 C -1.710319 0.064023 -0.303251 O -1.792231 -0.723881 -1.265871 N -2.508284 0.176328 0.731524 H -2.339997 0.988132 1.310062 C -3.881399 -0.151251 0.590571 H -4.337315 -0.270480 1.544271 H -4.410487 0.625147 -0.006104 H -3.922657 -1.113662 0.097751 NMA-30water-NPT-pos-1_01573 FINAL SINGLE POINT ENERGY -248.222736922132 Magnitude (Debye) : 4.28045 C -0.549016 1.003957 -0.020945 H 0.194350 0.416143 0.557429 H -0.935766 1.839103 0.574468 H -0.024018 1.263391 -0.989690 C -1.706017 0.064978 -0.304389 O -1.789180 -0.717214 -1.271266 N -2.517961 0.177367 0.726796 H -2.337129 0.990569 1.306741 C -3.881345 -0.150814 0.579963 H -4.343724 -0.233321 1.532503 H -4.404505 0.622153 -0.021098 H -3.923590 -1.106960 0.090348 NMA-30water-NPT-pos-1_01574 FINAL SINGLE POINT ENERGY -248.223061551459 Magnitude (Debye) : 4.26096 C -0.554818 1.006424 -0.021613 H 0.156844 0.423730 0.553971 H -0.929852 1.866060 0.551476 H -0.010613 1.258973 -1.001720 C -1.700228 0.066133 -0.306055 O -1.786320 -0.710021 -1.276446 N -2.527904 0.178766 0.722514 H -2.336269 0.991440 1.303325 C -3.882213 -0.150294 0.568708 H -4.352019 -0.194845 1.528764 H -4.397548 0.616235 -0.034154 H -3.927129 -1.100956 0.081382 NMA-30water-NPT-pos-1_01575 FINAL SINGLE POINT ENERGY -248.223553205280 Magnitude (Debye) : 4.23276 C -0.559754 1.008755 -0.023872 H 0.121550 0.432392 0.553747 H -0.917848 1.890959 0.522416 H -0.005224 1.254303 -0.998758 C -1.693381 0.067537 -0.308153 O -1.783642 -0.702345 -1.281410 N -2.537650 0.180571 0.718578 H -2.338195 0.990225 1.299384 C -3.884244 -0.149575 0.557136 H -4.361469 -0.156304 1.530534 H -4.390745 0.608989 -0.046923 H -3.933580 -1.097701 0.071038 NMA-30water-NPT-pos-1_01576 FINAL SINGLE POINT ENERGY -248.224465208208 Magnitude (Debye) : 4.19867 C -0.564027 1.011339 -0.028036 H 0.093914 0.438697 0.560991 H -0.901122 1.913223 0.488188 H -0.007695 1.248992 -0.981431 C -1.685951 0.069241 -0.310555 O -1.781136 -0.694240 -1.286165 N -2.546771 0.182751 0.714829 H -2.343319 0.987316 1.295121 C -3.887687 -0.148629 0.545705 H -4.370532 -0.119042 1.533486 H -4.385512 0.602420 -0.061313 H -3.943098 -1.098257 0.060044 NMA-30water-NPT-pos-1_01577 FINAL SINGLE POINT ENERGY -248.225498952935 Magnitude (Debye) : 4.16374 C -0.567760 1.014308 -0.034042 H 0.076916 0.440914 0.578182 H -0.881630 1.933225 0.450527 H -0.015722 1.243228 -0.953913 C -1.678418 0.071288 -0.313108 O -1.778778 -0.685764 -1.290730 N -2.554907 0.185203 0.711055 H -2.351641 0.983902 1.291312 C -3.892731 -0.147490 0.534808 H -4.377740 -0.084498 1.533286 H -4.383089 0.598278 -0.078980 H -3.955607 -1.102332 0.049702 NMA-30water-NPT-pos-1_01578 FINAL SINGLE POINT ENERGY -248.225394873114 Magnitude (Debye) : 4.13366 C -0.570930 1.017445 -0.041295 H 0.069613 0.440399 0.604437 H -0.861633 1.952032 0.411713 H -0.024637 1.237760 -0.923967 C -1.671230 0.073720 -0.315645 O -1.776541 -0.676983 -1.295133 N -2.561804 0.187784 0.707032 H -2.362839 0.981545 1.289006 C -3.899468 -0.146198 0.524643 H -4.382313 -0.054017 1.526908 H -4.384068 0.597369 -0.100773 H -3.970796 -1.108494 0.041657 NMA-30water-NPT-pos-1_01579 FINAL SINGLE POINT ENERGY -248.223865531441 Magnitude (Debye) : 4.11286 C -0.573451 1.020296 -0.048743 H 0.068149 0.440864 0.635901 H -0.843344 1.970866 0.374082 H -0.027834 1.233704 -0.901932 C -1.664779 0.076579 -0.317999 O -1.774397 -0.667968 -1.299417 N -2.567319 0.190360 0.702562 H -2.376450 0.981520 1.289023 C -3.907890 -0.144739 0.515173 H -4.384415 -0.028602 1.513223 H -4.388151 0.599194 -0.126416 H -3.988170 -1.114822 0.037482 NMA-30water-NPT-pos-1_01580 FINAL SINGLE POINT ENERGY -248.222958550079 Magnitude (Debye) : 4.10375 C -0.575212 1.022459 -0.055315 H 0.068062 0.446360 0.667644 H -0.828566 1.990406 0.339444 H -0.019126 1.231754 -0.896801 C -1.659375 0.079911 -0.320027 O -1.772326 -0.658798 -1.303628 N -2.571423 0.192847 0.697518 H -2.392048 0.984201 1.291446 C -3.917881 -0.143016 0.506149 H -4.385163 -0.008735 1.493149 H -4.394280 0.602158 -0.154604 H -4.007148 -1.119652 0.038285 NMA-30water-NPT-pos-1_01581 FINAL SINGLE POINT ENERGY -248.223778405180 Magnitude (Debye) : 4.10699 C -0.575906 1.023854 -0.060498 H 0.065932 0.459809 0.695342 H -0.818421 2.010246 0.308632 H 0.003272 1.230990 -0.910403 C -1.655242 0.083756 -0.321636 O -1.770318 -0.649547 -1.307811 N -2.574186 0.195240 0.691869 H -2.409295 0.988853 1.295415 C -3.929205 -0.140875 0.497183 H -4.386484 0.005737 1.469506 H -4.401054 0.604187 -0.183471 H -4.027142 -1.122131 0.044450 NMA-30water-NPT-pos-1_01582 FINAL SINGLE POINT ENERGY -248.224912354305 Magnitude (Debye) : 4.12168 C -0.574969 1.024763 -0.064512 H 0.059936 0.482519 0.716114 H -0.813304 2.028868 0.281454 H 0.035329 1.228837 -0.936058 C -1.652516 0.088136 -0.322806 O -1.768375 -0.640282 -1.311999 N -2.575768 0.197588 0.685671 H -2.427862 0.993968 1.299370 C -3.941516 -0.138144 0.487838 H -4.390773 0.015584 1.446435 H -4.407178 0.603414 -0.211154 H -4.047613 -1.122479 0.055574 NMA-30water-NPT-pos-1_01583 FINAL SINGLE POINT ENERGY -248.225594207232 Magnitude (Debye) : 4.14508 C -0.571824 1.025666 -0.067948 H 0.049863 0.514219 0.728868 H -0.813052 2.044208 0.257035 H 0.070189 1.222515 -0.963597 C -1.651247 0.093044 -0.323600 O -1.766515 -0.631048 -1.316203 N -2.576423 0.199959 0.679033 H -2.447286 0.997939 1.301615 C -3.954412 -0.134664 0.477759 H -4.400253 0.022005 1.428154 H -4.411805 0.598671 -0.236256 H -4.068096 -1.121908 0.070605 NMA-30water-NPT-pos-1_01584 FINAL SINGLE POINT ENERGY -248.226491909942 Magnitude (Debye) : 4.17268 C -0.566148 1.027050 -0.071417 H 0.037023 0.553217 0.734499 H -0.817202 2.054466 0.234254 H 0.101633 1.210265 -0.984364 C -1.651406 0.098449 -0.324149 O -1.764764 -0.621870 -1.320419 N -2.576482 0.202399 0.672084 H -2.466891 0.999675 1.300902 C -3.967515 -0.130325 0.466815 H -4.416113 0.026263 1.417186 H -4.414710 0.589742 -0.258150 H -4.088191 -1.122191 0.088146 NMA-30water-NPT-pos-1_01585 FINAL SINGLE POINT ENERGY -248.228138666230 Magnitude (Debye) : 4.19958 C -0.557973 1.029300 -0.075441 H 0.024079 0.596645 0.735982 H -0.825207 2.058761 0.212067 H 0.125527 1.191595 -0.993022 C -1.652877 0.104305 -0.324629 O -1.763153 -0.612753 -1.324630 N -2.576331 0.204906 0.664930 H -2.485811 0.998996 1.296817 C -3.980534 -0.125104 0.455190 H -4.437891 0.029365 1.413033 H -4.416335 0.577442 -0.277155 H -4.107502 -1.124920 0.106859 NMA-30water-NPT-pos-1_01586 FINAL SINGLE POINT ENERGY -248.230162982918 Magnitude (Debye) : 4.22251 C -0.547655 1.032648 -0.080443 H 0.014585 0.640949 0.738028 H -0.836557 2.057462 0.189647 H 0.140051 1.167040 -0.987631 C -1.655460 0.110563 -0.325227 O -1.761705 -0.603687 -1.328815 N -2.576373 0.207426 0.657643 H -2.503074 0.996690 1.289893 C -3.993267 -0.119115 0.443339 H -4.463595 0.032009 1.412408 H -4.417700 0.563483 -0.294542 H -4.125543 -1.130680 0.125791 NMA-30water-NPT-pos-1_01587 FINAL SINGLE POINT ENERGY -248.232006280402 Magnitude (Debye) : 4.24119 C -0.535774 1.037113 -0.086647 H 0.011828 0.682852 0.745704 H -0.850822 2.052150 0.166417 H 0.145756 1.137874 -0.969535 C -1.658870 0.117179 -0.326109 O -1.760440 -0.594663 -1.332956 N -2.576995 0.209876 0.650255 H -2.517747 0.994279 1.281418 C -4.005563 -0.112637 0.431829 H -4.490501 0.034772 1.410849 H -4.420153 0.550094 -0.312284 H -4.141689 -1.138614 0.144446 NMA-30water-NPT-pos-1_01588 FINAL SINGLE POINT ENERGY -248.232943295234 Magnitude (Debye) : 4.25741 C -0.523006 1.042467 -0.093865 H 0.017160 0.720506 0.761954 H -0.867590 2.045222 0.141991 H 0.145814 1.105834 -0.943489 C -1.662762 0.124122 -0.327396 O -1.759367 -0.585675 -1.337045 N -2.578534 0.212177 0.642783 H -2.529083 0.993454 1.272954 C -4.017297 -0.106045 0.421157 H -4.516037 0.038303 1.404445 H -4.424933 0.539319 -0.332411 H -4.155229 -1.146692 0.162602 NMA-30water-NPT-pos-1_01589 FINAL SINGLE POINT ENERGY -248.232117534685 Magnitude (Debye) : 4.27211 C -0.510050 1.048290 -0.101321 H 0.029022 0.753973 0.785695 H -0.886297 2.039223 0.116077 H 0.146179 1.072748 -0.917605 C -1.666761 0.131373 -0.329165 O -1.758495 -0.576732 -1.341087 N -2.581261 0.214300 0.635262 H -2.536623 0.995364 1.265695 C -4.028360 -0.099679 0.411616 H -4.538392 0.043393 1.390909 H -4.432641 0.532196 -0.356089 H -4.165505 -1.152523 0.180022 NMA-30water-NPT-pos-1_01590 FINAL SINGLE POINT ENERGY -248.230376727722 Magnitude (Debye) : 4.28376 C -0.497593 1.054153 -0.107829 H 0.043732 0.784539 0.812413 H -0.906007 2.036091 0.088334 H 0.154397 1.039992 -0.901592 C -1.670508 0.138913 -0.331442 O -1.757831 -0.567856 -1.345094 N -2.585361 0.216308 0.627767 H -2.540243 1.000069 1.259959 C -4.038663 -0.093735 0.403215 H -4.556815 0.050955 1.370002 H -4.442900 0.528271 -0.382932 H -4.172072 -1.154270 0.196267 NMA-30water-NPT-pos-1_01591 FINAL SINGLE POINT ENERGY -248.229546138233 Magnitude (Debye) : 4.28854 C -0.486129 1.059774 -0.112380 H 0.057234 0.813661 0.836528 H -0.925238 2.036656 0.058299 H 0.175670 1.008213 -0.901805 C -1.673688 0.146715 -0.334232 O -1.757381 -0.559069 -1.349079 N -2.590935 0.218348 0.620422 H -2.540142 1.006504 1.255128 C -4.048128 -0.088220 0.395690 H -4.571703 0.061981 1.343532 H -4.454462 0.525828 -0.411077 H -4.174800 -1.151281 0.210665 NMA-30water-NPT-pos-1_01592 FINAL SINGLE POINT ENERGY -248.229586606086 Magnitude (Debye) : 4.28346 C -0.475700 1.065036 -0.114716 H 0.066377 0.842355 0.853453 H -0.942018 2.040602 0.025445 H 0.208578 0.977956 -0.916377 C -1.676069 0.154731 -0.337524 O -1.757156 -0.550391 -1.353048 N -2.597990 0.220618 0.613362 H -2.536819 1.012987 1.250088 C -4.056661 -0.082998 0.388593 H -4.584498 0.077472 1.314992 H -4.465688 0.522672 -0.437987 H -4.173907 -1.144312 0.222416 NMA-30water-NPT-pos-1_01593 FINAL SINGLE POINT ENERGY -248.229061685362 Magnitude (Debye) : 4.26781 C -0.465981 1.069893 -0.115300 H 0.069410 0.871053 0.860611 H -0.954176 2.046824 -0.010606 H 0.245971 0.950467 -0.936788 C -1.677511 0.162885 -0.341307 O -1.757161 -0.541824 -1.356999 N -2.606452 0.223315 0.606691 H -2.531007 1.017935 1.243839 C -4.064151 -0.077859 0.381430 H -4.597237 0.098312 1.288636 H -4.475077 0.516927 -0.461434 H -4.169934 -1.135321 0.230784 NMA-30water-NPT-pos-1_01594 FINAL SINGLE POINT ENERGY -248.228339752964 Magnitude (Debye) : 4.24177 C -0.456645 1.074342 -0.114886 H 0.066049 0.899664 0.857844 H -0.959744 2.053918 -0.049875 H 0.279705 0.927472 -0.953659 C -1.677976 0.171083 -0.345552 O -1.757397 -0.533354 -1.360922 N -2.616157 0.226592 0.600450 H -2.523599 1.020445 1.235989 C -4.070508 -0.072588 0.373828 H -4.611698 0.124998 1.267932 H -4.481626 0.507555 -0.480190 H -4.163657 -1.126837 0.235315 NMA-30water-NPT-pos-1_01595 FINAL SINGLE POINT ENERGY -248.228453404328 Magnitude (Debye) : 4.20563 C -0.447591 1.078412 -0.114246 H 0.057433 0.927689 0.847582 H -0.957305 2.060622 -0.091941 H 0.303814 0.910459 -0.960364 C -1.677521 0.179220 -0.350204 O -1.757847 -0.524953 -1.364803 N -2.626862 0.230540 0.594590 H -2.515553 1.020574 1.226957 C -4.075726 -0.067028 0.365683 H -4.628396 0.157255 1.253962 H -4.484989 0.494540 -0.494357 H -4.155960 -1.121028 0.236041 NMA-30water-NPT-pos-1_01596 FINAL SINGLE POINT ENERGY -248.229416907542 Magnitude (Debye) : 4.16083 C -0.438972 1.082165 -0.114102 H 0.045946 0.954367 0.834727 H -0.946201 2.066139 -0.135987 H 0.315341 0.900179 -0.953794 C -1.676283 0.187203 -0.355163 O -1.758477 -0.516593 -1.368639 N -2.638248 0.235191 0.588984 H -2.507789 1.019265 1.217888 C -4.079904 -0.061124 0.357193 H -4.646158 0.193774 1.244936 H -4.485485 0.478845 -0.505383 H -4.147725 -1.118809 0.233559 NMA-30water-NPT-pos-1_01597 FINAL SINGLE POINT ENERGY -248.230579956221 Magnitude (Debye) : 4.11146 C -0.431138 1.085660 -0.115056 H 0.034643 0.978920 0.825761 H -0.926601 2.070319 -0.180916 H 0.314362 0.896398 -0.934206 C -1.674455 0.194968 -0.360274 O -1.759240 -0.508260 -1.372437 N -2.649936 0.240538 0.583449 H -2.501127 1.017948 1.210296 C -4.083210 -0.054946 0.348756 H -4.662665 0.232363 1.237248 H -4.483969 0.462150 -0.515787 H -4.139766 -1.119488 0.228958 NMA-30water-NPT-pos-1_01598 FINAL SINGLE POINT ENERGY -248.231340725451 Magnitude (Debye) : 4.06391 C -0.424552 1.088945 -0.117398 H 0.026013 1.000901 0.826478 H -0.899459 2.073701 -0.225478 H 0.304121 0.897718 -0.905172 C -1.672265 0.202492 -0.365336 O -1.760082 -0.499964 -1.376222 N -2.661511 0.246574 0.577793 H -2.496293 1.017922 1.205519 C -4.085820 -0.048658 0.340796 H -4.675490 0.270460 1.227156 H -4.481534 0.446375 -0.528520 H -4.132817 -1.121160 0.223598 NMA-30water-NPT-pos-1_01599 FINAL SINGLE POINT ENERGY -248.231041874694 Magnitude (Debye) : 4.02448 C -0.419701 1.092059 -0.120836 H 0.020568 1.020434 0.838959 H -0.866355 2.077426 -0.268373 H 0.291234 0.901471 -0.873591 C -1.669958 0.209796 -0.370117 O -1.760955 -0.491734 -1.380032 N -2.672550 0.253330 0.571865 H -2.493961 1.019789 1.204208 C -4.087894 -0.042438 0.333601 H -4.682949 0.305727 1.212037 H -4.479060 0.433038 -0.545949 H -4.127549 -1.121572 0.218847 NMA-30water-NPT-pos-1_01600 FINAL SINGLE POINT ENERGY -248.229916206354 Magnitude (Debye) : 3.99701 C -0.417040 1.095058 -0.124462 H 0.016499 1.038089 0.860282 H -0.829236 2.082938 -0.308353 H 0.284932 0.903966 -0.848629 C -1.667780 0.216929 -0.374401 O -1.761822 -0.483607 -1.383905 N -2.682643 0.260884 0.565586 H -2.494783 1.023227 1.206110 C -4.089569 -0.036396 0.327198 H -4.684543 0.336509 1.190954 H -4.476778 0.422703 -0.568832 H -4.124557 -1.118985 0.215862 NMA-30water-NPT-pos-1_01601 FINAL SINGLE POINT ENERGY -248.229801829947 Magnitude (Debye) : 3.98293 C -0.416828 1.098012 -0.127214 H 0.010846 1.054499 0.884336 H -0.790046 2.091476 -0.344326 H 0.293407 0.901617 -0.837776 C -1.665962 0.223946 -0.378035 O -1.762659 -0.475603 -1.387868 N -2.691433 0.269344 0.558950 H -2.499322 1.027234 1.210257 C -4.090965 -0.030542 0.321330 H -4.681108 0.362119 1.164770 H -4.474153 0.414881 -0.595920 H -4.124342 -1.112719 0.215466 NMA-30water-NPT-pos-1_01602 FINAL SINGLE POINT ENERGY -248.231073217298 Magnitude (Debye) : 3.98308 C -0.418808 1.100941 -0.128575 H 0.000994 1.070070 0.904804 H -0.750352 2.103454 -0.375388 H 0.318114 0.892747 -0.841331 C -1.664711 0.230887 -0.380960 O -1.763454 -0.467715 -1.391917 N -2.698639 0.278808 0.552000 H -2.507908 1.030657 1.215433 C -4.092148 -0.024809 0.315511 H -4.674733 0.382972 1.135994 H -4.470185 0.408415 -0.624498 H -4.127268 -1.103325 0.218113 NMA-30water-NPT-pos-1_01603 FINAL SINGLE POINT ENERGY -248.231715693958 Magnitude (Debye) : 3.99789 C -0.422188 1.103796 -0.128779 H -0.014542 1.084907 0.917179 H -0.711199 2.118053 -0.400759 H 0.352486 0.878204 -0.851965 C -1.664199 0.237764 -0.383217 O -1.764198 -0.459904 -1.396013 N -2.704077 0.289329 0.544797 H -2.520488 1.032722 1.220636 C -4.093101 -0.019108 0.309154 H -4.668413 0.400492 1.108272 H -4.463887 0.402053 -0.651449 H -4.133518 -1.092406 0.223930 NMA-30water-NPT-pos-1_01604 FINAL SINGLE POINT ENERGY -248.231230559289 Magnitude (Debye) : 4.02577 C -0.426043 1.106538 -0.128428 H -0.035976 1.098884 0.919590 H -0.673259 2.133383 -0.419740 H 0.386877 0.860155 -0.860191 C -1.664565 0.244575 -0.384921 O -1.764881 -0.452113 -1.400096 N -2.707669 0.300891 0.537384 H -2.536557 1.033336 1.225390 C -4.093739 -0.013360 0.301730 H -4.665272 0.416640 1.085343 H -4.454665 0.394873 -0.674232 H -4.143056 -1.082119 0.232827 NMA-30water-NPT-pos-1_01605 FINAL SINGLE POINT ENERGY -248.230996602535 Magnitude (Debye) : 4.06296 C -0.429671 1.109177 -0.128141 H -0.062384 1.111735 0.912993 H -0.637096 2.147162 -0.431833 H 0.413229 0.840752 -0.858804 C -1.665896 0.251316 -0.386225 O -1.765492 -0.444285 -1.404094 N -2.709439 0.313409 0.529778 H -2.555178 1.033100 1.229815 C -4.093976 -0.007507 0.292938 H -4.667408 0.433035 1.069527 H -4.442499 0.386482 -0.691483 H -4.155593 -1.074408 0.244628 NMA-30water-NPT-pos-1_01606 FINAL SINGLE POINT ENERGY -248.231916758914 Magnitude (Debye) : 4.10531 C -0.432687 1.111740 -0.128448 H -0.091926 1.123144 0.901051 H -0.603377 2.157522 -0.436965 H 0.426666 0.821526 -0.844016 C -1.668227 0.258008 -0.387282 O -1.766020 -0.436383 -1.407940 N -2.709505 0.326748 0.521971 H -2.575101 1.033045 1.234453 C -4.093794 -0.001511 0.282813 H -4.674939 0.450112 1.060544 H -4.427971 0.377050 -0.703284 H -4.170577 -1.070188 0.259173 NMA-30water-NPT-pos-1_01607 FINAL SINGLE POINT ENERGY -248.233541327282 Magnitude (Debye) : 4.15047 C -0.435000 1.114232 -0.129761 H -0.122248 1.132813 0.889521 H -0.572909 2.163578 -0.435679 H 0.425580 0.803188 -0.815170 C -1.671525 0.264706 -0.388222 O -1.766463 -0.428399 -1.411586 N -2.708057 0.340754 0.513956 H -2.594928 1.034180 1.239881 C -4.093256 0.004617 0.271727 H -4.686020 0.467003 1.055635 H -4.412187 0.367241 -0.711195 H -4.187178 -1.068865 0.276292 NMA-30water-NPT-pos-1_01608 FINAL SINGLE POINT ENERGY -248.234859691114 Magnitude (Debye) : 4.19858 C -0.436766 1.116631 -0.132271 H -0.151166 1.140508 0.884636 H -0.546565 2.165666 -0.429190 H 0.411622 0.785479 -0.774399 C -1.675685 0.271500 -0.389156 O -1.766831 -0.420353 -1.415003 N -2.705354 0.355286 0.505761 H -2.613289 1.037066 1.246249 C -4.092460 0.010794 0.260270 H -4.697804 0.482199 1.050878 H -4.396628 0.358054 -0.717997 H -4.204323 -1.068534 0.295692 NMA-30water-NPT-pos-1_01609 FINAL SINGLE POINT ENERGY -248.234956315139 Magnitude (Debye) : 4.25063 C -0.438353 1.118929 -0.135746 H -0.177509 1.146051 0.890445 H -0.525123 2.165244 -0.419246 H 0.389950 0.766920 -0.726487 C -1.680543 0.278499 -0.390195 O -1.767153 -0.412281 -1.418183 N -2.701723 0.370243 0.497484 H -2.628950 1.041599 1.253023 C -4.091489 0.016874 0.249074 H -4.707597 0.494419 1.042673 H -4.382856 0.350519 -0.726976 H -4.220797 -1.066733 0.316826 NMA-30water-NPT-pos-1_01610 FINAL SINGLE POINT ENERGY -248.233497968456 Magnitude (Debye) : 4.30606 C -0.440325 1.121188 -0.139412 H -0.201509 1.149316 0.906667 H -0.509065 2.164467 -0.407840 H 0.369140 0.744605 -0.678376 C -1.685889 0.285802 -0.391475 O -1.767475 -0.404221 -1.421124 N -2.697547 0.385562 0.489287 H -2.640854 1.047150 1.259086 C -4.090387 0.022714 0.238645 H -4.713617 0.503185 1.028689 H -4.372092 0.345264 -0.740707 H -4.235393 -1.061363 0.338860 NMA-30water-NPT-pos-1_01611 FINAL SINGLE POINT ENERGY -248.231911548665 Magnitude (Debye) : 4.36155 C -0.443302 1.123548 -0.142163 H -0.224348 1.150259 0.929033 H -0.498403 2.165454 -0.396860 H 0.358942 0.714876 -0.637142 C -1.691481 0.293478 -0.393176 O -1.767852 -0.396197 -1.423826 N -2.693255 0.401195 0.481368 H -2.648159 1.052966 1.263174 C -4.089162 0.028239 0.229211 H -4.715338 0.509064 1.008245 H -4.364833 0.342143 -0.759811 H -4.247063 -1.051376 0.360750 NMA-30water-NPT-pos-1_01612 FINAL SINGLE POINT ENERGY -248.231657643810 Magnitude (Debye) : 4.41233 C -0.447568 1.126075 -0.143087 H -0.247304 1.148997 0.951683 H -0.492599 2.169460 -0.387782 H 0.364653 0.675918 -0.606247 C -1.697065 0.301554 -0.395515 O -1.768341 -0.388217 -1.426291 N -2.689290 0.417086 0.473920 H -2.650277 1.058581 1.264400 C -4.087775 0.033473 0.220679 H -4.713561 0.513672 0.982352 H -4.360748 0.340200 -0.782555 H -4.255024 -1.037098 0.381402 NMA-30water-NPT-pos-1_01613 FINAL SINGLE POINT ENERGY -248.231587778210 Magnitude (Debye) : 4.45413 C -0.452759 1.128570 -0.141825 H -0.271189 1.145842 0.969484 H -0.490643 2.176337 -0.381503 H 0.382808 0.630521 -0.583643 C -1.702393 0.310020 -0.398716 O -1.768995 -0.380289 -1.428528 N -2.686067 0.433153 0.467078 H -2.646924 1.064078 1.262619 C -4.086129 0.038517 0.212694 H -4.710258 0.519488 0.953461 H -4.358922 0.338008 -0.805638 H -4.258812 -1.020175 0.399869 NMA-30water-NPT-pos-1_01614 FINAL SINGLE POINT ENERGY -248.230252515286 Magnitude (Debye) : 4.48230 C -0.458101 1.130632 -0.138454 H -0.296207 1.141282 0.979264 H -0.491279 2.184572 -0.378319 H 0.404190 0.585181 -0.564466 C -1.707240 0.318850 -0.402964 O -1.769861 -0.372424 -1.430561 N -2.683938 0.449285 0.460894 H -2.638150 1.070108 1.258519 C -4.084074 0.043515 0.204807 H -4.708068 0.529359 0.924783 H -4.358235 0.334150 -0.825566 H -4.258286 -1.003155 0.415512 NMA-30water-NPT-pos-1_01615 FINAL SINGLE POINT ENERGY -248.228792095490 Magnitude (Debye) : 4.49202 C -0.462881 1.131895 -0.133229 H -0.322050 1.135918 0.980239 H -0.493260 2.191824 -0.378062 H 0.419806 0.546738 -0.544531 C -1.711422 0.328022 -0.408358 O -1.770974 -0.364657 -1.432439 N -2.683145 0.465353 0.455330 H -2.624330 1.077668 1.253382 C -4.081449 0.048623 0.196655 H -4.709334 0.545631 0.899115 H -4.357674 0.327598 -0.839840 H -4.253564 -0.988732 0.428081 NMA-30water-NPT-pos-1_01616 FINAL SINGLE POINT ENERGY -248.228842919435 Magnitude (Debye) : 4.47890 C -0.466664 1.132140 -0.126479 H -0.348035 1.130390 0.974099 H -0.495505 2.195668 -0.380302 H 0.423905 0.520160 -0.521595 C -1.714818 0.337538 -0.414884 O -1.772363 -0.357046 -1.434230 N -2.683806 0.481234 0.450285 H -2.606132 1.087666 1.248553 C -4.078178 0.054006 0.188138 H -4.714961 0.569116 0.877567 H -4.356537 0.317902 -0.847611 H -4.244934 -0.978813 0.437648 NMA-30water-NPT-pos-1_01617 FINAL SINGLE POINT ENERGY -248.230597413721 Magnitude (Debye) : 4.44162 C -0.469311 1.131305 -0.118605 H -0.373288 1.125314 0.964840 H -0.497157 2.194272 -0.384568 H 0.414412 0.507887 -0.495237 C -1.717380 0.347423 -0.422408 O -1.774055 -0.349672 -1.436028 N -2.685919 0.496854 0.445636 H -2.584521 1.100434 1.244807 C -4.074330 0.059811 0.179483 H -4.723885 0.598550 0.859093 H -4.354551 0.305227 -0.849900 H -4.232773 -0.973808 0.444448 NMA-30water-NPT-pos-1_01618 FINAL SINGLE POINT ENERGY -248.232823282081 Magnitude (Debye) : 4.38324 C -0.470948 1.129464 -0.110038 H -0.396969 1.121250 0.958062 H -0.497593 2.186869 -0.390480 H 0.392740 0.509714 -0.466538 C -1.719148 0.357712 -0.430706 O -1.776079 -0.342617 -1.437942 N -2.689367 0.512204 0.441279 H -2.560794 1.115456 1.241949 C -4.070095 0.066138 0.171183 H -4.733629 0.631004 0.841243 H -4.351878 0.290253 -0.849412 H -4.217520 -0.972508 0.448724 NMA-30water-NPT-pos-1_01619 FINAL SINGLE POINT ENERGY -248.234084028969 Magnitude (Debye) : 4.31092 C -0.471943 1.126823 -0.101116 H -0.418516 1.118709 0.959296 H -0.496422 2.173988 -0.397797 H 0.363807 0.522616 -0.437904 C -1.720244 0.368422 -0.439499 O -1.778463 -0.335948 -1.440083 N -2.693942 0.527343 0.437137 H -2.536567 1.131478 1.238917 C -4.065706 0.073012 0.163823 H -4.741463 0.662938 0.821462 H -4.348982 0.273927 -0.849874 H -4.199709 -0.972647 0.450686 NMA-30water-NPT-pos-1_01620 FINAL SINGLE POINT ENERGY -248.233803996169 Magnitude (Debye) : 4.23354 C -0.472908 1.123739 -0.091887 H -0.437767 1.118168 0.971571 H -0.493481 2.157455 -0.406385 H 0.336068 0.540631 -0.412887 C -1.720862 0.379534 -0.448494 O -1.781226 -0.329702 -1.442548 N -2.699362 0.542363 0.433137 H -2.513666 1.146956 1.234326 C -4.061375 0.080399 0.157887 H -4.745401 0.691221 0.798073 H -4.346295 0.257136 -0.854777 H -4.180020 -0.971757 0.450577 NMA-30water-NPT-pos-1_01621 FINAL SINGLE POINT ENERGY -248.233120696852 Magnitude (Debye) : 4.15989 C -0.474608 1.120668 -0.082026 H -0.454816 1.120037 0.993746 H -0.488812 2.140063 -0.416150 H 0.320142 0.555846 -0.395496 C -1.721244 0.390974 -0.457421 O -1.784377 -0.323876 -1.445407 N -2.705308 0.557355 0.429176 H -2.493912 1.160615 1.227150 C -4.057272 0.088241 0.153579 H -4.744732 0.713796 0.770707 H -4.343806 0.240414 -0.865867 H -4.159297 -0.967939 0.448774 NMA-30water-NPT-pos-1_01622 FINAL SINGLE POINT ENERGY -248.234042656348 Magnitude (Debye) : 4.09725 C -0.477595 1.117934 -0.071041 H -0.469718 1.124549 1.021110 H -0.482577 2.124840 -0.426932 H 0.324011 0.561964 -0.388286 C -1.721651 0.402615 -0.466045 O -1.787911 -0.318433 -1.448695 N -2.711453 0.572380 0.425098 H -2.478870 1.171888 1.217241 C -4.053525 0.096463 0.150744 H -4.740213 0.730014 0.740344 H -4.340833 0.223913 -0.882267 H -4.138514 -0.960310 0.445856 NMA-30water-NPT-pos-1_01623 FINAL SINGLE POINT ENERGY -248.235752085052 Magnitude (Debye) : 4.05186 C -0.481744 1.115460 -0.058657 H -0.482322 1.131662 1.047674 H -0.474940 2.113996 -0.438336 H 0.347007 0.558598 -0.390152 C -1.722321 0.414289 -0.474180 O -1.791803 -0.313310 -1.452411 N -2.717488 0.587449 0.420686 H -2.469616 1.181103 1.205539 C -4.050183 0.104969 0.148912 H -4.734001 0.740723 0.709118 H -4.336170 0.207615 -0.900915 H -4.118684 -0.949133 0.442613 NMA-30water-NPT-pos-1_01624 FINAL SINGLE POINT ENERGY -248.235671223495 Magnitude (Debye) : 4.02744 C -0.486276 1.112872 -0.045001 H -0.492327 1.141061 1.068365 H -0.466043 2.108013 -0.449505 H 0.380156 0.550801 -0.396620 C -1.723441 0.425811 -0.481674 O -1.796012 -0.308428 -1.456513 N -2.723138 0.602522 0.415679 H -2.466601 1.189407 1.193953 C -4.047194 0.113617 0.147457 H -4.729299 0.748037 0.679888 H -4.328544 0.191609 -0.917963 H -4.100755 -0.935647 0.439996 NMA-30water-NPT-pos-1_01625 FINAL SINGLE POINT ENERGY -248.233698675677 Magnitude (Debye) : 4.02445 C -0.490265 1.109862 -0.030496 H -0.499473 1.152259 1.080285 H -0.456089 2.105503 -0.459027 H 0.412429 0.544605 -0.402415 C -1.725129 0.437004 -0.488406 O -1.800489 -0.303702 -1.460934 N -2.728178 0.617533 0.409815 H -2.469676 1.198376 1.184832 C -4.044425 0.122241 0.145782 H -4.729538 0.754625 0.655484 H -4.317064 0.176206 -0.930177 H -4.085525 -0.921683 0.439030 NMA-30water-NPT-pos-1_01626 FINAL SINGLE POINT ENERGY -248.231839479103 Magnitude (Debye) : 4.04069 C -0.492996 1.106363 -0.015735 H -0.503673 1.164717 1.083202 H -0.445431 2.103979 -0.465171 H 0.435354 0.544078 -0.403375 C -1.727439 0.447717 -0.494273 O -1.805189 -0.299048 -1.465588 N -2.732444 0.632434 0.402900 H -2.478337 1.209370 1.180106 C -4.041766 0.130707 0.143483 H -4.737088 0.762499 0.637706 H -4.301501 0.161908 -0.935824 H -4.073594 -0.909068 0.440677 NMA-30water-NPT-pos-1_01627 FINAL SINGLE POINT ENERGY -248.231418790554 Magnitude (Debye) : 4.07278 C -0.494064 1.102489 -0.001395 H -0.505076 1.177941 1.079566 H -0.434581 2.101000 -0.466357 H 0.444196 0.550803 -0.396996 C -1.730364 0.457827 -0.499197 O -1.810079 -0.294377 -1.470388 N -2.735842 0.647242 0.394875 H -2.492037 1.222834 1.180397 C -4.039240 0.138968 0.140459 H -4.752068 0.771920 0.626578 H -4.282383 0.149263 -0.935057 H -4.065343 -0.898991 0.445676 NMA-30water-NPT-pos-1_01628 FINAL SINGLE POINT ENERGY -248.232085751818 Magnitude (Debye) : 4.11731 C -0.493359 1.098425 0.011834 H -0.504058 1.191568 1.074045 H -0.424140 2.095098 -0.461612 H 0.437805 0.564172 -0.382412 C -1.733854 0.467236 -0.503131 O -1.815138 -0.289598 -1.475251 N -2.738347 0.662059 0.385849 H -2.510349 1.237995 1.184630 C -4.037022 0.147050 0.136916 H -4.772176 0.781307 0.620432 H -4.260905 0.138702 -0.929917 H -4.060915 -0.891540 0.454384 NMA-30water-NPT-pos-1_01629 FINAL SINGLE POINT ENERGY -248.232588441243 Magnitude (Debye) : 4.17115 C -0.491058 1.094376 0.023394 H -0.501197 1.205372 1.072193 H -0.414708 2.086265 -0.450831 H 0.418532 0.581604 -0.360381 C -1.737818 0.475856 -0.506079 O -1.820346 -0.284611 -1.480091 N -2.740010 0.677040 0.376074 H -2.532836 1.253189 1.190444 C -4.035369 0.154984 0.133265 H -4.793713 0.788222 0.616746 H -4.238725 0.130399 -0.923927 H -4.060196 -0.885665 0.466685 NMA-30water-NPT-pos-1_01630 FINAL SINGLE POINT ENERGY -248.231858598006 Magnitude (Debye) : 4.23080 C -0.487660 1.090576 0.033055 H -0.497225 1.219123 1.078183 H -0.406782 2.076014 -0.434824 H 0.392490 0.598541 -0.333392 C -1.742125 0.483604 -0.508094 O -1.825682 -0.279315 -1.484820 N -2.740975 0.692345 0.365870 H -2.558787 1.266593 1.195152 C -4.034518 0.162747 0.129973 H -4.812991 0.790598 0.613082 H -4.217624 0.124209 -0.921091 H -4.062818 -0.879584 0.482007 NMA-30water-NPT-pos-1_01631 FINAL SINGLE POINT ENERGY -248.229871970852 Magnitude (Debye) : 4.29173 C -0.483980 1.087329 0.041084 H -0.492955 1.232304 1.092669 H -0.400657 2.067029 -0.415144 H 0.369445 0.608651 -0.305553 C -1.746613 0.490407 -0.509272 O -1.831116 -0.273614 -1.489349 N -2.741484 0.708081 0.355549 H -2.587032 1.276926 1.196671 C -4.034634 0.170253 0.127379 H -4.827362 0.787524 0.607696 H -4.199128 0.119728 -0.924345 H -4.068179 -0.871424 0.499439 NMA-30water-NPT-pos-1_01632 FINAL SINGLE POINT ENERGY -248.228423619144 Magnitude (Debye) : 4.34909 C -0.480953 1.084964 0.048133 H -0.489169 1.243942 1.112542 H -0.396326 2.062349 -0.393700 H 0.360218 0.605374 -0.281386 C -1.751084 0.496213 -0.509738 O -1.836612 -0.267424 -1.493591 N -2.741852 0.724275 0.345352 H -2.615958 1.283885 1.194120 C -4.035769 0.177369 0.125549 H -4.835730 0.779534 0.599785 H -4.184226 0.116438 -0.934134 H -4.075484 -0.859821 0.517914 NMA-30water-NPT-pos-1_01633 FINAL SINGLE POINT ENERGY -248.229002393585 Magnitude (Debye) : 4.39957 C -0.479103 1.083615 0.054829 H -0.486510 1.252753 1.132769 H -0.393443 2.064189 -0.372252 H 0.370277 0.585571 -0.263192 C -1.755299 0.500997 -0.509618 O -1.842129 -0.260692 -1.497468 N -2.742429 0.740859 0.335418 H -2.643687 1.288254 1.188041 C -4.037837 0.183938 0.124247 H -4.838714 0.768575 0.589527 H -4.173357 0.113869 -0.948124 H -4.083790 -0.844330 0.536410 NMA-30water-NPT-pos-1_01634 FINAL SINGLE POINT ENERGY -248.229608375437 Magnitude (Debye) : 4.44225 C -0.478161 1.083043 0.061423 H -0.485432 1.257469 1.148645 H -0.391376 2.072867 -0.351940 H 0.395061 0.552356 -0.249469 C -1.758997 0.504778 -0.509018 O -1.847624 -0.253396 -1.500918 N -2.743553 0.757690 0.325779 H -2.668321 1.291686 1.180236 C -4.040601 0.189807 0.123025 H -4.838520 0.757734 0.577971 H -4.166603 0.111646 -0.962333 H -4.092085 -0.825579 0.554135 NMA-30water-NPT-pos-1_01635 FINAL SINGLE POINT ENERGY -248.228244040424 Magnitude (Debye) : 4.47663 C -0.477358 1.082802 0.067815 H -0.486231 1.257153 1.157229 H -0.389401 2.086501 -0.333134 H 0.423756 0.513181 -0.236733 C -1.761920 0.507623 -0.508008 O -1.853066 -0.245551 -1.503911 N -2.745529 0.774592 0.316396 H -2.688218 1.296163 1.173130 C -4.043731 0.194866 0.121383 H -4.838394 0.750658 0.566690 H -4.163916 0.109455 -0.972791 H -4.099403 -0.805164 0.570667 NMA-30water-NPT-pos-1_01636 FINAL SINGLE POINT ENERGY -248.225927569181 Magnitude (Debye) : 4.50034 C -0.475971 1.082512 0.073742 H -0.489090 1.251359 1.157906 H -0.386883 2.101683 -0.315649 H 0.446075 0.475770 -0.222070 C -1.763860 0.509649 -0.506622 O -1.858442 -0.237201 -1.506461 N -2.748600 0.791414 0.307226 H -2.702201 1.303252 1.168731 C -4.046923 0.199102 0.118934 H -4.841447 0.750565 0.557126 H -4.165240 0.106968 -0.976855 H -4.104938 -0.785264 0.585978 NMA-30water-NPT-pos-1_01637 FINAL SINGLE POINT ENERGY -248.224792959657 Magnitude (Debye) : 4.50879 C -0.473568 1.081946 0.078888 H -0.494107 1.240168 1.152418 H -0.383352 2.114660 -0.299144 H 0.455386 0.445882 -0.204052 C -1.764686 0.511004 -0.504867 O -1.863748 -0.228412 -1.508617 N -2.752934 0.808075 0.298284 H -2.709640 1.313456 1.167625 C -4.050025 0.202636 0.115532 H -4.849127 0.759099 0.549812 H -4.170534 0.103788 -0.973865 H -4.108135 -0.768014 0.600318 NMA-30water-NPT-pos-1_01638 FINAL SINGLE POINT ENERGY -248.225722620247 Magnitude (Debye) : 4.49711 C -0.470019 1.080980 0.082930 H -0.501338 1.224120 1.144457 H -0.378480 2.122401 -0.283444 H 0.448956 0.426809 -0.182618 C -1.764360 0.511850 -0.502746 O -1.868976 -0.219253 -1.510439 N -2.758607 0.824573 0.289667 H -2.710450 1.326058 1.168661 C -4.053099 0.205726 0.111336 H -4.860367 0.775683 0.544004 H -4.179745 0.099435 -0.965287 H -4.108722 -0.754816 0.613965 NMA-30water-NPT-pos-1_01639 FINAL SINGLE POINT ENERGY -248.228135525608 Magnitude (Debye) : 4.46278 C -0.465455 1.079555 0.085607 H -0.510852 1.204059 1.138635 H -0.372031 2.123261 -0.268678 H 0.427570 0.419366 -0.158818 C -1.762947 0.512343 -0.500268 O -1.874107 -0.209791 -1.511979 N -2.765588 0.840955 0.281504 H -2.705058 1.339537 1.169552 C -4.056359 0.208693 0.106776 H -4.872169 0.797872 0.538069 H -4.192795 0.093359 -0.954383 H -4.106699 -0.745870 0.626959 NMA-30water-NPT-pos-1_01640 FINAL SINGLE POINT ENERGY -248.230724922892 Magnitude (Debye) : 4.40717 C -0.460269 1.077690 0.086849 H -0.522739 1.180913 1.138724 H -0.363827 2.117268 -0.255264 H 0.395475 0.421686 -0.134661 C -1.760612 0.512623 -0.497462 O -1.879106 -0.200083 -1.513267 N -2.773754 0.857264 0.273884 H -2.694365 1.352256 1.167932 C -4.060053 0.211832 0.102422 H -4.881078 0.822389 0.530291 H -4.209521 0.085015 -0.945282 H -4.102303 -0.740172 0.638978 NMA-30water-NPT-pos-1_01641 FINAL SINGLE POINT ENERGY -248.232039865243 Magnitude (Debye) : 4.33522 C -0.455135 1.075533 0.086906 H -0.536984 1.155523 1.145817 H -0.353748 2.106109 -0.243828 H 0.360553 0.428832 -0.112976 C -1.757601 0.512831 -0.494365 O -1.883928 -0.190175 -1.514312 N -2.782892 0.873495 0.266795 H -2.679644 1.363037 1.162269 C -4.064359 0.215351 0.098789 H -4.884491 0.846142 0.519519 H -4.229539 0.074023 -0.941400 H -4.095958 -0.735957 0.649429 NMA-30water-NPT-pos-1_01642 FINAL SINGLE POINT ENERGY -248.231882399729 Magnitude (Debye) : 4.25430 C -0.450977 1.073356 0.086353 H -0.553249 1.128654 1.157740 H -0.341747 2.092829 -0.235076 H 0.333601 0.433050 -0.097010 C -1.754215 0.513107 -0.491019 O -1.888518 -0.180118 -1.515111 N -2.792720 0.889579 0.260099 H -2.662365 1.371471 1.152370 C -4.069333 0.219349 0.096159 H -4.881334 0.866893 0.505465 H -4.252019 0.060392 -0.943800 H -4.088220 -0.731333 0.657685 NMA-30water-NPT-pos-1_01643 FINAL SINGLE POINT ENERGY -248.232210726547 Magnitude (Debye) : 4.17306 C -0.448670 1.071380 0.085889 H -0.570726 1.101117 1.170229 H -0.327849 2.081082 -0.229621 H 0.324555 0.426604 -0.089359 C -1.750775 0.513594 -0.487465 O -1.892817 -0.169967 -1.515661 N -2.802909 0.905384 0.253544 H -2.644009 1.377970 1.139434 C -4.074913 0.223818 0.094492 H -4.872282 0.883611 0.488735 H -4.275575 0.044677 -0.950617 H -4.079722 -0.724826 0.663355 NMA-30water-NPT-pos-1_01644 FINAL SINGLE POINT ENERGY -248.233718208641 Magnitude (Debye) : 4.10002 C -0.448503 1.069428 0.086050 H -0.588187 1.073813 1.178908 H -0.312162 2.073892 -0.227740 H 0.336033 0.407237 -0.090554 C -1.747600 0.514436 -0.483756 O -1.896776 -0.159792 -1.515973 N -2.813129 0.920744 0.246818 H -2.625935 1.383519 1.125673 C -4.080942 0.228657 0.093497 H -4.859681 0.896609 0.470735 H -4.298424 0.027931 -0.958038 H -4.071133 -0.715708 0.666475 NMA-30water-NPT-pos-1_01645 FINAL SINGLE POINT ENERGY -248.234101716417 Magnitude (Debye) : 4.04108 C -0.449993 1.066875 0.087029 H -0.604198 1.047659 1.180826 H -0.294999 2.072291 -0.229084 H 0.361341 0.380248 -0.098824 C -1.744989 0.515759 -0.479969 O -1.900358 -0.149674 -1.516082 N -2.823069 0.935503 0.239622 H -2.609375 1.389198 1.113506 C -4.087185 0.233708 0.092771 H -4.847188 0.907417 0.453427 H -4.318765 0.011439 -0.962057 H -4.063109 -0.704087 0.667599 NMA-30water-NPT-pos-1_01646 FINAL SINGLE POINT ENERGY -248.232203020676 Magnitude (Debye) : 3.99733 C -0.452291 1.063078 0.088715 H -0.617395 1.023491 1.175253 H -0.277082 2.074723 -0.232549 H 0.389847 0.354119 -0.111383 C -1.743217 0.517665 -0.476218 O -1.903538 -0.139695 -1.516034 N -2.832453 0.949565 0.231758 H -2.595561 1.395638 1.104555 C -4.093387 0.238816 0.091946 H -4.838928 0.918228 0.438896 H -4.335158 -0.003598 -0.959904 H -4.056243 -0.690804 0.667774 NMA-30water-NPT-pos-1_01647 FINAL SINGLE POINT ENERGY -248.229344103871 Magnitude (Debye) : 3.96588 C -0.454609 1.057712 0.090785 H -0.626726 1.001966 1.163872 H -0.259609 2.077761 -0.236485 H 0.412440 0.335824 -0.125648 C -1.742524 0.520218 -0.472653 O -1.906305 -0.129924 -1.515880 N -2.841045 0.962909 0.223179 H -2.585852 1.402711 1.099002 C -4.099337 0.243907 0.090808 H -4.838156 0.930815 0.428735 H -4.346780 -0.016327 -0.950804 H -4.051021 -0.677146 0.668387 NMA-30water-NPT-pos-1_01648 FINAL SINGLE POINT ENERGY -248.227284217879 Magnitude (Debye) : 3.94273 C -0.456373 1.050772 0.092792 H -0.631597 0.983473 1.150458 H -0.244066 2.077643 -0.239160 H 0.423380 0.329257 -0.139724 C -1.743105 0.523443 -0.469452 O -1.908650 -0.120419 -1.515662 N -2.848657 0.975585 0.213975 H -2.581668 1.409669 1.095714 C -4.104949 0.249067 0.089369 H -4.845960 0.945373 0.423477 H -4.353547 -0.026418 -0.936177 H -4.047798 -0.664401 0.670892 NMA-30water-NPT-pos-1_01649 FINAL SINGLE POINT ENERGY -248.226955025463 Magnitude (Debye) : 3.92540 C -0.457255 1.042446 0.094279 H -0.631873 0.968119 1.139915 H -0.231890 2.071640 -0.239196 H 0.420266 0.335348 -0.152515 C -1.745103 0.527337 -0.466795 O -1.910570 -0.111219 -1.515418 N -2.855172 0.987669 0.204319 H -2.584213 1.415608 1.092993 C -4.110272 0.254540 0.087894 H -4.860919 0.960163 0.422477 H -4.356100 -0.034138 -0.919385 H -4.046800 -0.653366 0.676448 NMA-30water-NPT-pos-1_01650 FINAL SINGLE POINT ENERGY -248.228283489277 Magnitude (Debye) : 3.91351 C -0.457194 1.033010 0.094922 H -0.627688 0.955798 1.136574 H -0.224176 2.058836 -0.235831 H 0.403846 0.352333 -0.163808 C -1.748589 0.531886 -0.464824 O -1.912066 -0.102357 -1.515191 N -2.860565 0.999227 0.194398 H -2.594117 1.419960 1.089440 C -4.115423 0.260626 0.086819 H -4.879937 0.972306 0.424299 H -4.355611 -0.040273 -0.904910 H -4.048117 -0.643989 0.685588 NMA-30water-NPT-pos-1_01651 FINAL SINGLE POINT ENERGY -248.230184382571 Magnitude (Debye) : 3.90866 C -0.456460 1.022785 0.094703 H -0.619159 0.946328 1.142253 H -0.221478 2.040415 -0.229004 H 0.378172 0.375767 -0.174431 C -1.753553 0.537074 -0.463618 O -1.913137 -0.093867 -1.515029 N -2.864908 1.010287 0.184364 H -2.611214 1.422776 1.084522 C -4.120505 0.267553 0.086600 H -4.899568 0.979045 0.427295 H -4.353370 -0.045778 -0.896833 H -4.051705 -0.635352 0.698068 NMA-30water-NPT-pos-1_01652 FINAL SINGLE POINT ENERGY -248.231104617202 Magnitude (Debye) : 3.91358 C -0.455688 1.012146 0.093996 H -0.606241 0.939505 1.155346 H -0.223733 2.019547 -0.219326 H 0.350793 0.398554 -0.186460 C -1.759899 0.542895 -0.463177 O -1.913786 -0.085796 -1.514994 N -2.868372 1.020839 0.174323 H -2.634526 1.424747 1.078709 C -4.125584 0.275379 0.087514 H -4.917059 0.978712 0.430046 H -4.350290 -0.051223 -0.896988 H -4.057372 -0.626002 0.712963 NMA-30water-NPT-pos-1_01653 FINAL SINGLE POINT ENERGY -248.231133887279 Magnitude (Debye) : 3.93163 C -0.455769 1.001493 0.093469 H -0.588847 0.935014 1.171693 H -0.230319 2.000767 -0.207894 H 0.331551 0.412113 -0.203016 C -1.767454 0.549342 -0.463439 O -1.914033 -0.078198 -1.515165 N -2.871214 1.030861 0.164348 H -2.662459 1.426995 1.073198 C -4.130693 0.283964 0.089538 H -4.930941 0.971177 0.431613 H -4.346651 -0.056367 -0.903960 H -4.064768 -0.614465 0.728979 NMA-30water-NPT-pos-1_01654 FINAL SINGLE POINT ENERGY -248.232198087793 Magnitude (Debye) : 3.96520 C -0.457428 0.991088 0.093791 H -0.567086 0.932269 1.186477 H -0.240273 1.988588 -0.195936 H 0.327935 0.410089 -0.226782 C -1.775981 0.556385 -0.464313 O -1.913912 -0.071131 -1.515631 N -2.873752 1.040348 0.154521 H -2.693125 1.430698 1.069258 C -4.135819 0.293004 0.092367 H -4.941265 0.957918 0.431646 H -4.342274 -0.060264 -0.913784 H -4.073388 -0.599733 0.744816 NMA-30water-NPT-pos-1_01655 FINAL SINGLE POINT ENERGY -248.234048490135 Magnitude (Debye) : 4.01393 C -0.460694 0.980847 0.095272 H -0.541401 0.930371 1.195899 H -0.252623 1.985581 -0.184341 H 0.339254 0.392717 -0.257574 C -1.785190 0.563950 -0.465713 O -1.913471 -0.064644 -1.516476 N -2.876334 1.049343 0.144990 H -2.724646 1.436680 1.067424 C -4.140871 0.302121 0.095548 H -4.949550 0.941804 0.430389 H -4.336919 -0.061789 -0.921788 H -4.082576 -0.581564 0.759500 NMA-30water-NPT-pos-1_01656 FINAL SINGLE POINT ENERGY -248.234202218628 Magnitude (Debye) : 4.07350 C -0.464909 0.970489 0.097729 H -0.512579 0.928200 1.198096 H -0.266691 1.991016 -0.173353 H 0.357061 0.366380 -0.291855 C -1.794759 0.571906 -0.467588 O -1.912766 -0.058764 -1.517763 N -2.879305 1.057951 0.135996 H -2.755318 1.445192 1.067010 C -4.145679 0.310953 0.098621 H -4.958354 0.926527 0.428511 H -4.330594 -0.060190 -0.924300 H -4.091571 -0.560575 0.772582 NMA-30water-NPT-pos-1_01657 FINAL SINGLE POINT ENERGY -248.231929306835 Magnitude (Debye) : 4.13550 C -0.469236 0.959865 0.100660 H -0.481655 0.924590 1.193414 H -0.282109 2.001183 -0.162665 H 0.371243 0.339033 -0.324908 C -1.804352 0.580074 -0.469926 O -1.911850 -0.053486 -1.519518 N -2.882990 1.066327 0.127845 H -2.783599 1.455992 1.066312 C -4.150057 0.319255 0.101237 H -4.970300 0.915659 0.426720 H -4.323661 -0.055433 -0.919650 H -4.099585 -0.538125 0.784196 NMA-30water-NPT-pos-1_01658 FINAL SINGLE POINT ENERGY -248.228816513929 Magnitude (Debye) : 4.18943 C -0.473041 0.949071 0.103455 H -0.449762 0.918471 1.184206 H -0.298592 2.011095 -0.151803 H 0.374354 0.316927 -0.352863 C -1.813648 0.588249 -0.472741 O -1.910781 -0.048778 -1.521734 N -2.887672 1.074643 0.120839 H -2.808084 1.468650 1.063374 C -4.153904 0.326975 0.103244 H -4.986728 0.911538 0.425252 H -4.316825 -0.048312 -0.908507 H -4.105910 -0.515991 0.794956 NMA-30water-NPT-pos-1_01659 FINAL SINGLE POINT ENERGY -248.226578892748 Magnitude (Debye) : 4.22595 C -0.476006 0.938347 0.105542 H -0.417973 0.908975 1.174125 H -0.315694 2.016297 -0.140465 H 0.362620 0.303760 -0.373467 C -1.822372 0.596225 -0.476037 O -1.909605 -0.044586 -1.524375 N -2.893560 1.083047 0.115198 H -2.827521 1.482856 1.056831 C -4.157275 0.334264 0.104732 H -5.006755 0.914587 0.423576 H -4.311026 -0.040386 -0.893723 H -4.110032 -0.495889 0.805683 NMA-30water-NPT-pos-1_01660 FINAL SINGLE POINT ENERGY -248.225998082719 Magnitude (Debye) : 4.23990 C -0.478111 0.927971 0.106504 H -0.387249 0.895476 1.166857 H -0.332710 2.013982 -0.128659 H 0.335728 0.300717 -0.386252 C -1.830315 0.603818 -0.479787 O -1.908362 -0.040845 -1.527382 N -2.900755 1.091630 0.111003 H -2.840905 1.498638 1.046452 C -4.160357 0.341407 0.105992 H -5.027515 0.923534 0.420558 H -4.307270 -0.033706 -0.879595 H -4.111699 -0.478966 0.817023 NMA-30water-NPT-pos-1_01661 FINAL SINGLE POINT ENERGY -248.226647575247 Magnitude (Debye) : 4.23164 C -0.479614 0.918215 0.106219 H -0.358530 0.877620 1.164592 H -0.348696 2.003449 -0.116689 H 0.296693 0.306472 -0.392690 C -1.837367 0.610890 -0.483912 O -1.907090 -0.037489 -1.530689 N -2.909240 1.100417 0.108173 H -2.847581 1.516415 1.033264 C -4.163399 0.348680 0.107391 H -5.045383 0.936266 0.414975 H -4.306381 -0.030265 -0.870378 H -4.110977 -0.465483 0.829115 NMA-30water-NPT-pos-1_01662 FINAL SINGLE POINT ENERGY -248.227016466462 Magnitude (Debye) : 4.20650 C -0.481036 0.909364 0.104964 H -0.332897 0.855341 1.167060 H -0.362558 1.986176 -0.105065 H 0.251932 0.316988 -0.396467 C -1.843527 0.617347 -0.488291 O -1.905829 -0.034459 -1.534233 N -2.918891 1.109369 0.106489 H -2.847337 1.536879 1.019207 C -4.166639 0.356234 0.109196 H -5.057306 0.950694 0.405980 H -4.308724 -0.031247 -0.868354 H -4.108243 -0.454815 0.841471 NMA-30water-NPT-pos-1_01663 FINAL SINGLE POINT ENERGY -248.226188396448 Magnitude (Debye) : 4.17199 C -0.483103 0.901724 0.103390 H -0.311628 0.828868 1.171819 H -0.373161 1.965623 -0.094398 H 0.210754 0.325699 -0.403444 C -1.848899 0.623139 -0.492784 O -1.904629 -0.031702 -1.537959 N -2.929495 1.118419 0.105659 H -2.840437 1.560651 1.006344 C -4.170266 0.364027 0.111440 H -5.061638 0.965328 0.393347 H -4.314034 -0.036509 -0.872607 H -4.104147 -0.445759 0.853143 NMA-30water-NPT-pos-1_01664 FINAL SINGLE POINT ENERGY -248.225667622316 Magnitude (Debye) : 4.13407 C -0.486533 0.895504 0.102289 H -0.296000 0.798675 1.175509 H -0.379443 1.946582 -0.085270 H 0.182532 0.325576 -0.420023 C -1.853665 0.628239 -0.497253 O -1.903543 -0.029161 -1.541817 N -2.940762 1.127511 0.105403 H -2.827642 1.587810 0.995836 C -4.174379 0.371857 0.113932 H -5.058476 0.979540 0.377523 H -4.321482 -0.044679 -0.879545 H -4.099520 -0.436966 0.863063 NMA-30water-NPT-pos-1_01665 FINAL SINGLE POINT ENERGY -248.226936656409 Magnitude (Debye) : 4.09552 C -0.491601 0.890551 0.102137 H -0.286992 0.765370 1.175193 H -0.380517 1.933844 -0.078065 H 0.171252 0.313684 -0.449079 C -1.858041 0.632630 -0.501592 O -1.902624 -0.026778 -1.545748 N -2.952331 1.136632 0.105520 H -2.810241 1.617526 0.987275 C -4.178960 0.379432 0.116374 H -5.049646 0.993631 0.359542 H -4.329946 -0.053808 -0.884691 H -4.095280 -0.427336 0.870423 NMA-30water-NPT-pos-1_01666 FINAL SINGLE POINT ENERGY -248.228283967262 Magnitude (Debye) : 4.05676 C -0.497932 0.886301 0.102775 H -0.285066 0.729594 1.169233 H -0.375825 1.930258 -0.072746 H 0.172839 0.293820 -0.487143 C -1.862245 0.636301 -0.505740 O -1.901925 -0.024487 -1.549688 N -2.963783 1.145817 0.105892 H -2.790023 1.648104 0.978884 C -4.183875 0.386461 0.118485 H -5.038350 1.008695 0.340831 H -4.338305 -0.062080 -0.884436 H -4.092336 -0.416252 0.874949 NMA-30water-NPT-pos-1_01667 FINAL SINGLE POINT ENERGY -248.227910034066 Magnitude (Debye) : 4.01648 C -0.504821 0.882163 0.103565 H -0.290110 0.691947 1.157663 H -0.365356 1.935241 -0.068657 H 0.179095 0.273403 -0.526828 C -1.866477 0.639260 -0.509667 O -1.901497 -0.022220 -1.553569 N -2.974671 1.155120 0.106437 H -2.769111 1.677472 0.968459 C -4.188938 0.392737 0.120082 H -5.028361 1.026164 0.322903 H -4.345662 -0.068287 -0.877032 H -4.091503 -0.403686 0.877044 NMA-30water-NPT-pos-1_01668 FINAL SINGLE POINT ENERGY -248.226281133644 Magnitude (Debye) : 3.97273 C -0.511628 0.877873 0.103736 H -0.301510 0.652918 1.142117 H -0.349790 1.944959 -0.064574 H 0.182699 0.259054 -0.561012 C -1.870899 0.641542 -0.513359 O -1.901382 -0.019917 -1.557330 N -2.984554 1.164565 0.107047 H -2.749631 1.703831 0.954420 C -4.193981 0.398209 0.121119 H -5.022778 1.047021 0.306980 H -4.351464 -0.072066 -0.862906 H -4.093431 -0.390134 0.877780 NMA-30water-NPT-pos-1_01669 FINAL SINGLE POINT ENERGY -248.224692653730 Magnitude (Debye) : 3.92513 C -0.517926 0.873498 0.102614 H -0.318315 0.612831 1.125316 H -0.330413 1.954112 -0.059007 H 0.179126 0.254782 -0.584865 C -1.875634 0.643225 -0.516800 O -1.901609 -0.017531 -1.560923 N -2.993040 1.174107 0.107550 H -2.733366 1.726171 0.936498 C -4.198939 0.403049 0.121703 H -5.022865 1.070970 0.293721 H -4.355551 -0.073947 -0.844532 H -4.098555 -0.376438 0.878726 NMA-30water-NPT-pos-1_01670 FINAL SINGLE POINT ENERGY -248.224159599666 Magnitude (Debye) : 3.87664 C -0.523494 0.869273 0.099748 H -0.339499 0.571905 1.110108 H -0.308845 1.957927 -0.050571 H 0.166692 0.261925 -0.596192 C -1.880766 0.644424 -0.519968 O -1.902203 -0.015044 -1.564324 N -2.999835 1.183616 0.107705 H -2.721472 1.744536 0.915928 C -4.203872 0.407637 0.122080 H -5.027758 1.096171 0.283191 H -4.358142 -0.075220 -0.825889 H -4.107097 -0.363470 0.881608 NMA-30water-NPT-pos-1_01671 FINAL SINGLE POINT ENERGY -248.224733218304 Magnitude (Debye) : 3.83346 C -0.528299 0.865459 0.095020 H -0.364237 0.530508 1.098306 H -0.286733 1.953425 -0.038207 H 0.146301 0.279388 -0.595405 C -1.886343 0.645285 -0.522848 O -1.903197 -0.012459 -1.567532 N -3.004789 1.192877 0.107217 H -2.714362 1.760011 0.895220 C -4.208930 0.412458 0.122562 H -5.035233 1.119802 0.275047 H -4.359704 -0.077513 -0.811381 H -4.119107 -0.351758 0.887829 NMA-30water-NPT-pos-1_01672 FINAL SINGLE POINT ENERGY -248.225630697885 Magnitude (Debye) : 3.80363 C -0.532505 0.862278 0.088728 H -0.392023 0.489453 1.089898 H -0.265498 1.939957 -0.021246 H 0.121423 0.303697 -0.585677 C -1.892384 0.645966 -0.525446 O -1.904637 -0.009803 -1.570570 N -3.007899 1.201631 0.105792 H -2.711799 1.774362 0.877490 C -4.214276 0.417928 0.123422 H -5.042858 1.139047 0.268767 H -4.360681 -0.082044 -0.804221 H -4.134490 -0.341193 0.898004 NMA-30water-NPT-pos-1_01673 FINAL SINGLE POINT ENERGY -248.225493493945 Magnitude (Debye) : 3.79436 C -0.536512 0.859895 0.081591 H -0.422548 0.450072 1.083159 H -0.246137 1.919317 0.000630 H 0.098119 0.329018 -0.573100 C -1.898858 0.646621 -0.527800 O -1.906583 -0.007114 -1.573467 N -3.009280 1.209629 0.103212 H -2.713230 1.789282 0.865377 C -4.220030 0.424256 0.124776 H -5.048884 1.151927 0.263810 H -4.361231 -0.088869 -0.804972 H -4.153001 -0.330960 0.911720 NMA-30water-NPT-pos-1_01674 FINAL SINGLE POINT ENERGY -248.224526742785 Magnitude (Debye) : 3.80920 C -0.540921 0.858396 0.074591 H -0.455424 0.413949 1.075573 H -0.229058 1.895483 0.027478 H 0.084121 0.348062 -0.565787 C -1.905684 0.647388 -0.529987 O -1.909097 -0.004431 -1.576248 N -3.009111 1.216704 0.099411 H -2.718250 1.805490 0.859930 C -4.226229 0.431394 0.126547 H -5.052674 1.157772 0.259707 H -4.361168 -0.096680 -0.811316 H -4.174202 -0.319767 0.927672 NMA-30water-NPT-pos-1_01675 FINAL SINGLE POINT ENERGY -248.224518205904 Magnitude (Debye) : 3.84696 C -0.546285 0.857653 0.068584 H -0.489972 0.382429 1.064916 H -0.214047 1.873745 0.059200 H 0.085461 0.355086 -0.570326 C -1.912723 0.648378 -0.532122 O -1.912238 -0.001788 -1.578931 N -3.007603 1.222812 0.094508 H -2.726847 1.822258 0.860099 C -4.232804 0.439101 0.128528 H -5.054821 1.157363 0.256092 H -4.360159 -0.103375 -0.819245 H -4.197428 -0.306269 0.944102 NMA-30water-NPT-pos-1_01676 FINAL SINGLE POINT ENERGY -248.225749721400 Magnitude (Debye) : 3.90302 C -0.552705 0.857193 0.063837 H -0.525191 0.356186 1.049999 H -0.200544 1.858923 0.095591 H 0.101923 0.349685 -0.587030 C -1.919780 0.649673 -0.534345 O -1.916059 0.000791 -1.581526 N -3.004997 1.228022 0.088776 H -2.739214 1.837734 0.863250 C -4.239580 0.447044 0.130469 H -5.057008 1.152814 0.252703 H -4.357975 -0.106929 -0.824714 H -4.221785 -0.289487 0.959322 NMA-30water-NPT-pos-1_01677 FINAL SINGLE POINT ENERGY -248.226248204601 Magnitude (Debye) : 3.97036 C -0.559740 0.856393 0.059992 H -0.559884 0.335013 1.030985 H -0.188316 1.853164 0.136234 H 0.126801 0.336842 -0.609794 C -1.926615 0.651332 -0.536810 O -1.920596 0.003287 -1.584043 N -3.001576 1.232451 0.082548 H -2.755323 1.849808 0.866306 C -4.246288 0.454912 0.132154 H -5.061557 1.147125 0.249322 H -4.354629 -0.106069 -0.824859 H -4.246192 -0.269085 0.972155 NMA-30water-NPT-pos-1_01678 FINAL SINGLE POINT ENERGY -248.225138269971 Magnitude (Debye) : 4.03963 C -0.566706 0.854882 0.056467 H -0.592862 0.317847 1.009359 H -0.178080 1.854819 0.180246 H 0.151397 0.323202 -0.630711 C -1.932960 0.653392 -0.539668 O -1.925862 0.005685 -1.586491 N -2.997671 1.236207 0.076139 H -2.774590 1.856962 0.866832 C -4.252630 0.462510 0.133438 H -5.070589 1.143366 0.245677 H -4.350410 -0.100617 -0.818576 H -4.269489 -0.245471 0.982188 NMA-30water-NPT-pos-1_01679 FINAL SINGLE POINT ENERGY -248.223290907069 Magnitude (Debye) : 4.10096 C -0.572967 0.852682 0.052792 H -0.623123 0.302996 0.987558 H -0.171453 1.859427 0.226094 H 0.168752 0.314149 -0.643721 C -1.938550 0.655879 -0.543060 O -1.931861 0.007961 -1.588887 N -2.993665 1.239358 0.069792 H -2.795799 1.858785 0.863711 C -4.258390 0.469844 0.134267 H -5.084983 1.143682 0.241330 H -4.345857 -0.091577 -0.806684 H -4.290573 -0.219700 0.989827 NMA-30water-NPT-pos-1_01680 FINAL SINGLE POINT ENERGY -248.221804090733 Magnitude (Debye) : 4.14730 C -0.578078 0.850068 0.048730 H -0.649958 0.288547 0.968259 H -0.170266 1.861897 0.271737 H 0.174827 0.312930 -0.645604 C -1.943148 0.658809 -0.547108 O -1.938590 0.010085 -1.591268 N -2.989975 1.241920 0.063649 H -2.817243 1.856141 0.857388 C -4.263514 0.477150 0.134694 H -5.103698 1.148632 0.235654 H -4.341699 -0.081025 -0.791761 H -4.308547 -0.193235 0.996157 NMA-30water-NPT-pos-1_01681 FINAL SINGLE POINT ENERGY -248.221340351322 Magnitude (Debye) : 4.17696 C -0.581849 0.847371 0.044311 H -0.672955 0.272941 0.953458 H -0.175871 1.858308 0.315015 H 0.168559 0.320665 -0.635901 C -1.946570 0.662189 -0.551898 O -1.946052 0.012019 -1.593689 N -2.987017 1.243868 0.057754 H -2.836995 1.850983 0.849684 C -4.268113 0.484826 0.134854 H -5.124007 1.157316 0.227946 H -4.338741 -0.071739 -0.777543 H -4.322809 -0.167588 1.002579 NMA-30water-NPT-pos-1_01682 FINAL SINGLE POINT ENERGY -248.221762919430 Magnitude (Debye) : 4.19343 C -0.584389 0.844862 0.039840 H -0.691913 0.255472 0.943718 H -0.188766 1.846778 0.354083 H 0.151913 0.336375 -0.616814 C -1.948699 0.666022 -0.557472 O -1.954243 0.013722 -1.596217 N -2.985152 1.245164 0.052085 H -2.853236 1.845763 0.843109 C -4.272387 0.493284 0.134898 H -5.142465 1.168093 0.217621 H -4.337703 -0.066458 -0.767704 H -4.333054 -0.143922 1.010300 NMA-30water-NPT-pos-1_01683 FINAL SINGLE POINT ENERGY -248.222111721067 Magnitude (Debye) : 4.20232 C -0.586142 0.842722 0.035900 H -0.706749 0.236439 0.938042 H -0.208497 1.827714 0.387767 H 0.130125 0.356874 -0.593332 C -1.949492 0.670294 -0.563819 O -1.963142 0.015154 -1.598920 N -2.984638 1.245800 0.046623 H -2.864563 1.842523 0.839725 C -4.276530 0.502777 0.134895 H -5.155999 1.179387 0.204374 H -4.339046 -0.066867 -0.764234 H -4.339241 -0.122754 1.019846 NMA-30water-NPT-pos-1_01684 FINAL SINGLE POINT ENERGY -248.221600453832 Magnitude (Debye) : 4.20681 C -0.587880 0.841072 0.033272 H -0.717460 0.216827 0.934412 H -0.233714 1.803772 0.415834 H 0.111580 0.376938 -0.573022 C -1.948989 0.674973 -0.570882 O -1.972710 0.016291 -1.601863 N -2.985609 1.245855 0.041418 H -2.870194 1.842024 0.840035 C -4.280674 0.513297 0.134758 H -5.162653 1.190210 0.188247 H -4.342884 -0.072866 -0.766366 H -4.341559 -0.103876 1.030816 NMA-30water-NPT-pos-1_01685 FINAL SINGLE POINT ENERGY -248.221508092942 Magnitude (Debye) : 4.20573 C -0.590507 0.839907 0.032691 H -0.724141 0.197776 0.930606 H -0.262327 1.779556 0.439117 H 0.105556 0.390920 -0.563982 C -1.947315 0.680009 -0.578574 O -1.982894 0.017125 -1.605098 N -2.988071 1.245504 0.036607 H -2.869984 1.843517 0.842656 C -4.284868 0.524581 0.134278 H -5.161942 1.200407 0.169602 H -4.349006 -0.082682 -0.770951 H -4.340407 -0.086514 1.042020 NMA-30water-NPT-pos-1_01686 FINAL SINGLE POINT ENERGY -248.223479741033 Magnitude (Debye) : 4.19557 C -0.594577 0.838912 0.034436 H -0.726984 0.180101 0.924864 H -0.291846 1.760724 0.459300 H 0.116783 0.396359 -0.570183 C -1.944672 0.685326 -0.586787 O -1.993621 0.017673 -1.608660 N -2.991901 1.244972 0.032363 H -2.864331 1.845298 0.845047 C -4.289045 0.536203 0.133208 H -5.154875 1.210692 0.149054 H -4.356967 -0.093719 -0.773964 H -4.336393 -0.069636 1.051909 NMA-30water-NPT-pos-1_01687 FINAL SINGLE POINT ENERGY -248.226312753047 Magnitude (Debye) : 4.17438 C -0.599913 0.837441 0.038095 H -0.726280 0.164060 0.916265 H -0.320000 1.752185 0.478157 H 0.141537 0.396221 -0.588278 C -1.941322 0.690828 -0.595403 O -2.004800 0.017969 -1.612565 N -2.996849 1.244469 0.028814 H -2.854009 1.845618 0.844713 C -4.293032 0.547693 0.131359 H -5.143717 1.222504 0.127351 H -4.366190 -0.103515 -0.772009 H -4.330332 -0.052271 1.059089 NMA-30water-NPT-pos-1_01688 FINAL SINGLE POINT ENERGY -248.228202453540 Magnitude (Debye) : 4.14212 C -0.605807 0.834909 0.042886 H -0.722422 0.149328 0.904873 H -0.345482 1.755817 0.496412 H 0.170765 0.396465 -0.610429 C -1.937584 0.696406 -0.604306 O -2.016325 0.018058 -1.616808 N -3.002569 1.244139 0.025982 H -2.840012 1.843409 0.840179 C -4.296598 0.558639 0.128644 H -5.131412 1.237614 0.105260 H -4.376086 -0.110395 -0.763215 H -4.323226 -0.033740 1.062749 NMA-30water-NPT-pos-1_01689 FINAL SINGLE POINT ENERGY -248.229017513674 Magnitude (Debye) : 4.10052 C -0.611467 0.831179 0.048106 H -0.715909 0.135124 0.891688 H -0.368236 1.769338 0.513081 H 0.195674 0.402377 -0.629084 C -1.933817 0.701951 -0.613377 O -2.028092 0.017992 -1.621380 N -3.008659 1.244050 0.023758 H -2.823400 1.838624 0.831464 C -4.299560 0.568784 0.125083 H -5.120652 1.257449 0.083490 H -4.386158 -0.113786 -0.747566 H -4.316228 -0.013757 1.062897 NMA-30water-NPT-pos-1_01690 FINAL SINGLE POINT ENERGY -248.229332234274 Magnitude (Debye) : 4.05377 C -0.616276 0.826569 0.053294 H -0.707317 0.120429 0.878373 H -0.389028 1.787458 0.525994 H 0.210398 0.417081 -0.639209 C -1.930402 0.707361 -0.622496 O -2.040007 0.017815 -1.626277 N -3.014701 1.244200 0.021916 H -2.805167 1.832228 0.820052 C -4.301875 0.578103 0.120795 H -5.112895 1.282311 0.062684 H -4.396097 -0.114325 -0.726859 H -4.310570 0.007568 1.060407 NMA-30water-NPT-pos-1_01691 FINAL SINGLE POINT ENERGY -248.229604655860 Magnitude (Debye) : 4.00844 C -0.619891 0.821620 0.058190 H -0.697250 0.104321 0.866748 H -0.408749 1.804244 0.532994 H 0.212358 0.441549 -0.638560 C -1.927708 0.712531 -0.631540 O -2.051985 0.017566 -1.631494 N -3.020282 1.244542 0.020163 H -2.786166 1.825822 0.808392 C -4.303666 0.586821 0.115978 H -5.107908 1.310967 0.043454 H -4.405814 -0.113752 -0.704385 H -4.307442 0.029837 1.056856 NMA-30water-NPT-pos-1_01692 FINAL SINGLE POINT ENERGY -248.229962692981 Magnitude (Debye) : 3.97218 C -0.622266 0.816873 0.062693 H -0.686292 0.086399 0.858170 H -0.428001 1.814996 0.532863 H 0.202103 0.474949 -0.627516 C -1.926064 0.717349 -0.640388 O -2.063939 0.017282 -1.637022 N -3.025012 1.245028 0.018210 H -2.767189 1.820981 0.798966 C -4.305176 0.595346 0.110861 H -5.104177 1.340938 0.026369 H -4.415416 -0.114455 -0.684164 H -4.307878 0.052525 1.054166 NMA-30water-NPT-pos-1_01693 FINAL SINGLE POINT ENERGY -248.230011309172 Magnitude (Debye) : 3.95092 C -0.623668 0.812743 0.066879 H -0.674980 0.067131 0.853034 H -0.447006 1.817187 0.525731 H 0.183360 0.514896 -0.609120 C -1.925741 0.721685 -0.648933 O -2.075787 0.017008 -1.642835 N -3.028532 1.245650 0.015853 H -2.749175 1.818538 0.793268 C -4.306681 0.604106 0.105653 H -5.099832 1.369314 0.011866 H -4.425072 -0.118544 -0.669697 H -4.312670 0.075201 1.054060 NMA-30water-NPT-pos-1_01694 FINAL SINGLE POINT ENERGY -248.228950516083 Magnitude (Debye) : 3.94724 C -0.624675 0.809464 0.071014 H -0.663799 0.047887 0.850690 H -0.465676 1.810816 0.513147 H 0.163093 0.557766 -0.589150 C -1.926930 0.725394 -0.657084 O -2.087450 0.016796 -1.648897 N -3.030536 1.246465 0.013020 H -2.733376 1.818229 0.791252 C -4.308430 0.613379 0.100478 H -5.093494 1.393597 0.000143 H -4.434797 -0.126692 -0.662605 H -4.322296 0.097727 1.057480 NMA-30water-NPT-pos-1_01695 FINAL SINGLE POINT ENERGY -248.227024320544 Magnitude (Debye) : 3.95992 C -0.626091 0.807050 0.075473 H -0.653162 0.030563 0.849771 H -0.483735 1.798491 0.497969 H 0.150447 0.599470 -0.575259 C -1.929732 0.728326 -0.664771 O -2.098853 0.016709 -1.655160 N -3.030785 1.247572 0.009759 H -2.721253 1.818943 0.791600 C -4.310596 0.623178 0.095354 H -5.084731 1.412283 -0.008923 H -4.444283 -0.137518 -0.662059 H -4.336863 0.120338 1.064207 NMA-30water-NPT-pos-1_01696 FINAL SINGLE POINT ENERGY -248.225930214238 Magnitude (Debye) : 3.98562 C -0.628612 0.805245 0.080460 H -0.643356 0.016970 0.848741 H -0.500809 1.785091 0.483998 H 0.152880 0.636917 -0.573750 C -1.934141 0.730331 -0.671931 O -2.109930 0.016806 -1.661572 N -3.029136 1.249052 0.006180 H -2.714085 1.819363 0.792558 C -4.313242 0.633276 0.090245 H -5.074178 1.425155 -0.015783 H -4.452926 -0.148060 -0.665417 H -4.356057 0.143555 1.072898 NMA-30water-NPT-pos-1_01697 FINAL SINGLE POINT ENERGY -248.226221362157 Magnitude (Debye) : 4.02081 C -0.632390 0.803577 0.085676 H -0.634505 0.008280 0.846404 H -0.516536 1.776478 0.475151 H 0.170939 0.669154 -0.585165 C -1.940041 0.731280 -0.678514 O -2.120625 0.017143 -1.668085 N -3.025580 1.250938 0.002403 H -2.712567 1.818591 0.792779 C -4.316310 0.643316 0.085120 H -5.063432 1.433320 -0.021201 H -4.460036 -0.154986 -0.669533 H -4.379146 0.167953 1.081535 NMA-30water-NPT-pos-1_01698 FINAL SINGLE POINT ENERGY -248.226675273543 Magnitude (Debye) : 4.06251 C -0.636969 0.801650 0.090347 H -0.626585 0.004695 0.842270 H -0.530747 1.776959 0.474202 H 0.197770 0.696724 -0.603850 C -1.947221 0.731078 -0.684478 O -2.130907 0.017753 -1.674667 N -3.020265 1.253195 -0.001484 H -2.716576 1.816490 0.791838 C -4.319653 0.652940 0.079999 H -5.054734 1.438965 -0.026178 H -4.465085 -0.155715 -0.671872 H -4.405055 0.193925 1.088035 NMA-30water-NPT-pos-1_01699 FINAL SINGLE POINT ENERGY -248.226607919993 Magnitude (Debye) : 4.10807 C -0.641673 0.799470 0.093647 H -0.619488 0.005392 0.836720 H -0.543643 1.786740 0.481734 H 0.224031 0.720322 -0.622084 C -1.955391 0.729673 -0.689791 O -2.140773 0.018647 -1.681310 N -3.013505 1.255739 -0.005432 H -2.725183 1.813722 0.790325 C -4.323089 0.661908 0.074946 H -5.050362 1.444731 -0.031834 H -4.467865 -0.149083 -0.671124 H -4.432501 0.221515 1.090808 NMA-30water-NPT-pos-1_01700 FINAL SINGLE POINT ENERGY -248.226225005971 Magnitude (Debye) : 4.15531 C -0.645946 0.797488 0.095001 H -0.613080 0.008735 0.830893 H -0.555754 1.801675 0.496133 H 0.242156 0.740267 -0.633667 C -1.964205 0.727059 -0.694425 O -2.150240 0.019809 -1.688025 N -3.005743 1.258455 -0.009413 H -2.736870 1.811476 0.789543 C -4.326470 0.670187 0.070052 H -5.051766 1.452772 -0.039240 H -4.468543 -0.135606 -0.667421 H -4.460143 0.250351 1.089130 NMA-30water-NPT-pos-1_01701 FINAL SINGLE POINT ENERGY -248.225995255239 Magnitude (Debye) : 4.20275 C -0.649471 0.796350 0.094136 H -0.607264 0.012764 0.826248 H -0.567684 1.815587 0.514564 H 0.247745 0.756598 -0.635087 C -1.973277 0.723264 -0.698360 O -2.159337 0.021200 -1.694835 N -2.997493 1.261243 -0.013389 H -2.749895 1.810948 0.790827 C -4.329724 0.678019 0.065405 H -5.058842 1.463889 -0.049234 H -4.467627 -0.117443 -0.662307 H -4.486738 0.279679 1.083311 NMA-30water-NPT-pos-1_01702 FINAL SINGLE POINT ENERGY -248.226254746350 Magnitude (Debye) : 4.24935 C -0.652182 0.796612 0.091050 H -0.602041 0.015894 0.823899 H -0.579895 1.822933 0.534073 H 0.239602 0.769253 -0.625536 C -1.982202 0.718338 -0.701593 O -2.168095 0.022778 -1.701760 N -2.989288 1.264055 -0.017252 H -2.762680 1.812759 0.794739 C -4.332866 0.685886 0.061074 H -5.069836 1.477305 -0.062323 H -4.465864 -0.098015 -0.658400 H -4.511290 0.308454 1.074647 NMA-30water-NPT-pos-1_01703 FINAL SINGLE POINT ENERGY -248.226769237150 Magnitude (Debye) : 4.29380 C -0.654253 0.798550 0.086005 H -0.597591 0.017527 0.824009 H -0.592640 1.820323 0.552296 H 0.219711 0.778189 -0.606841 C -1.990589 0.712347 -0.704144 O -2.176546 0.024498 -1.708813 N -2.981635 1.266920 -0.020808 H -2.774021 1.816639 0.800577 C -4.335973 0.694383 0.057064 H -5.081979 1.491210 -0.078671 H -4.464053 -0.081090 -0.658587 H -4.533132 0.335504 1.065118 NMA-30water-NPT-pos-1_01704 FINAL SINGLE POINT ENERGY -248.226723304042 Magnitude (Debye) : 4.33412 C -0.656116 0.802114 0.079525 H -0.594286 0.018184 0.825620 H -0.605989 1.807013 0.567798 H 0.193450 0.783436 -0.583570 C -1.998083 0.705366 -0.706065 O -2.184721 0.026326 -1.715992 N -2.974989 1.269929 -0.023798 H -2.783057 1.821568 0.806587 C -4.339127 0.704006 0.053276 H -5.092411 1.503644 -0.098164 H -4.462771 -0.069386 -0.664748 H -4.551910 0.359732 1.056838 NMA-30water-NPT-pos-1_01705 FINAL SINGLE POINT ENERGY -248.225589590294 Magnitude (Debye) : 4.36717 C -0.658458 0.806955 0.072339 H -0.592613 0.019054 0.827012 H -0.619883 1.784920 0.580257 H 0.169505 0.785121 -0.562840 C -2.004396 0.697485 -0.707422 O -2.192636 0.028240 -1.723270 N -2.969719 1.273177 -0.025974 H -2.789123 1.826291 0.810742 C -4.342378 0.714979 0.049479 H -5.098921 1.513204 -0.120495 H -4.462152 -0.063385 -0.676634 H -4.567473 0.380340 1.051342 NMA-30water-NPT-pos-1_01706 FINAL SINGLE POINT ENERGY -248.224562070601 Magnitude (Debye) : 4.38870 C -0.662065 0.812510 0.065184 H -0.593019 0.021281 0.826335 H -0.634158 1.758385 0.590520 H 0.157774 0.783453 -0.552540 C -2.009324 0.688816 -0.708292 O -2.200292 0.030224 -1.730597 N -2.966087 1.276714 -0.027174 H -2.791637 1.829869 0.811608 C -4.345719 0.727203 0.045366 H -5.100348 1.519437 -0.145246 H -4.461889 -0.061264 -0.691799 H -4.579717 0.397010 1.049005 NMA-30water-NPT-pos-1_01707 FINAL SINGLE POINT ENERGY -248.225314264535 Magnitude (Debye) : 4.39467 C -0.667383 0.818110 0.058423 H -0.595757 0.025384 0.822172 H -0.648547 1.733437 0.600383 H 0.163977 0.778818 -0.557130 C -2.012778 0.679510 -0.708752 O -2.207680 0.032266 -1.737905 N -2.964241 1.280516 -0.027372 H -2.790087 1.832033 0.808907 C -4.349089 0.740334 0.040666 H -5.096751 1.522951 -0.171970 H -4.461460 -0.060001 -0.706663 H -4.588533 0.409967 1.048885 NMA-30water-NPT-pos-1_01708 FINAL SINGLE POINT ENERGY -248.227063331538 Magnitude (Debye) : 4.38375 C -0.674157 0.823117 0.051802 H -0.600787 0.031007 0.813873 H -0.662687 1.716134 0.611807 H 0.185044 0.772051 -0.574318 C -2.014802 0.669768 -0.708870 O -2.214799 0.034350 -1.745130 N -2.964225 1.284484 -0.026690 H -2.784078 1.833248 0.803621 C -4.352390 0.753920 0.035231 H -5.089344 1.525326 -0.200265 H -4.460380 -0.056728 -0.717861 H -4.593865 0.419897 1.049095 NMA-30water-NPT-pos-1_01709 FINAL SINGLE POINT ENERGY -248.228103280803 Magnitude (Debye) : 4.35814 C -0.681610 0.827122 0.044722 H -0.607789 0.037011 0.801663 H -0.676153 1.710124 0.625555 H 0.211504 0.764516 -0.597101 C -2.015566 0.659839 -0.708701 O -2.221652 0.036458 -1.752212 N -2.965976 1.288457 -0.025365 H -2.773408 1.834482 0.797609 C -4.355493 0.767519 0.029057 H -5.080161 1.528771 -0.229802 H -4.458338 -0.049647 -0.723177 H -4.595844 0.427773 1.047488 NMA-30water-NPT-pos-1_01710 FINAL SINGLE POINT ENERGY -248.228207790159 Magnitude (Debye) : 4.32245 C -0.688933 0.830081 0.036708 H -0.616238 0.041783 0.786557 H -0.688532 1.714938 0.640098 H 0.233469 0.757764 -0.618301 C -2.015340 0.650009 -0.708284 O -2.228235 0.038568 -1.759089 N -2.969316 1.292258 -0.023683 H -2.758196 1.836700 0.792805 C -4.358252 0.780792 0.022256 H -5.071416 1.535493 -0.260260 H -4.455235 -0.038412 -0.721955 H -4.594900 0.434644 1.042351 NMA-30water-NPT-pos-1_01711 FINAL SINGLE POINT ENERGY -248.228025215586 Magnitude (Debye) : 4.28213 C -0.695540 0.832264 0.027614 H -0.625516 0.043699 0.770048 H -0.699463 1.726605 0.651941 H 0.244021 0.753125 -0.633011 C -2.014473 0.640578 -0.707664 O -2.234537 0.040657 -1.765695 N -2.973960 1.295739 -0.021893 H -2.739057 1.840283 0.790280 C -4.360557 0.793588 0.014994 H -5.064702 1.546904 -0.291125 H -4.451176 -0.024169 -0.715164 H -4.591829 0.441449 1.032894 NMA-30water-NPT-pos-1_01712 FINAL SINGLE POINT ENERGY -248.228023764819 Magnitude (Debye) : 4.24242 C -0.701113 0.834044 0.017563 H -0.635019 0.041639 0.753620 H -0.708671 1.739907 0.657138 H 0.239853 0.751486 -0.638995 C -2.013355 0.631830 -0.706911 O -2.240538 0.042712 -1.771954 N -2.979528 1.298829 -0.020148 H -2.717241 1.844681 0.789700 C -4.362379 0.805987 0.007437 H -5.060419 1.563022 -0.321496 H -4.446440 -0.009351 -0.705197 H -4.587780 0.448901 1.019493 NMA-30water-NPT-pos-1_01713 FINAL SINGLE POINT ENERGY -248.228223356583 Magnitude (Debye) : 4.20750 C -0.705579 0.835709 0.006858 H -0.644242 0.035423 0.738266 H -0.715984 1.750382 0.652719 H 0.221096 0.753224 -0.636497 C -2.012398 0.624019 -0.706130 O -2.246212 0.044725 -1.777782 N -2.985568 1.301523 -0.018510 H -2.694602 1.848591 0.789578 C -4.363781 0.818258 -0.000302 H -5.057773 1.582457 -0.350077 H -4.441427 0.002891 -0.695317 H -4.584165 0.457404 1.003641 NMA-30water-NPT-pos-1_01714 FINAL SINGLE POINT ENERGY -248.228143667015 Magnitude (Debye) : 4.17972 C -0.709113 0.837364 -0.004070 H -0.652809 0.025961 0.724226 H -0.721366 1.755355 0.637422 H 0.191322 0.758172 -0.628187 C -2.011995 0.617350 -0.705455 O -2.251526 0.046697 -1.783088 N -2.991591 1.303849 -0.016996 H -2.673276 1.850527 0.788121 C -4.364874 0.830728 -0.008198 H -5.055317 1.602974 -0.375437 H -4.436538 0.009729 -0.688669 H -4.582479 0.467075 0.987584 NMA-30water-NPT-pos-1_01715 FINAL SINGLE POINT ENERGY -248.227007400986 Magnitude (Debye) : 4.15910 C -0.712162 0.838922 -0.014690 H -0.660436 0.015022 0.711102 H -0.724943 1.754308 0.611907 H 0.157669 0.765611 -0.619223 C -2.012499 0.611976 -0.705038 O -2.256436 0.048631 -1.787782 N -2.997119 1.305816 -0.015637 H -2.655239 1.849423 0.784127 C -4.365772 0.843599 -0.016330 H -5.051640 1.622281 -0.396395 H -4.432068 0.009955 -0.687096 H -4.584062 0.477850 0.973644 NMA-30water-NPT-pos-1_01716 FINAL SINGLE POINT ENERGY -248.225102860909 Magnitude (Debye) : 4.14377 C -0.715398 0.840134 -0.024439 H -0.666857 0.004723 0.698224 H -0.727015 1.749011 0.578706 H 0.130041 0.774367 -0.616719 C -2.014210 0.608008 -0.705030 O -2.260909 0.050522 -1.791789 N -3.001743 1.307395 -0.014519 H -2.641904 1.845049 0.777567 C -4.366591 0.856824 -0.024842 H -5.045921 1.638693 -0.412342 H -4.428180 0.004746 -0.690472 H -4.589876 0.489690 0.963376 NMA-30water-NPT-pos-1_01717 FINAL SINGLE POINT ENERGY -248.224052828939 Magnitude (Debye) : 4.13160 C -0.719445 0.840625 -0.032948 H -0.671749 -0.003038 0.685052 H -0.727997 1.743366 0.541907 H 0.117473 0.783188 -0.627262 C -2.017358 0.605527 -0.705567 O -2.264942 0.052357 -1.795072 N -3.005188 1.308515 -0.013787 H -2.633871 1.838135 0.769739 C -4.367455 0.870102 -0.033855 H -5.038200 1.651536 -0.423401 H -4.424996 -0.002744 -0.697043 H -4.600324 0.502763 0.956937 NMA-30water-NPT-pos-1_01718 FINAL SINGLE POINT ENERGY -248.224706215960 Magnitude (Debye) : 4.12236 C -0.724410 0.839952 -0.040337 H -0.674680 -0.007013 0.671467 H -0.728269 1.742522 0.506252 H 0.122259 0.791264 -0.652754 C -2.022092 0.604590 -0.706750 O -2.268563 0.054103 -1.797640 N -3.007318 1.309078 -0.013631 H -2.630904 1.830190 0.762982 C -4.368471 0.882970 -0.043379 H -5.029396 1.661286 -0.430432 H -4.422682 -0.008656 -0.704436 H -4.615174 0.517480 0.953027 NMA-30water-NPT-pos-1_01719 FINAL SINGLE POINT ENERGY -248.225847153054 Magnitude (Debye) : 4.11850 C -0.729738 0.837793 -0.047228 H -0.675128 -0.006851 0.657923 H -0.728011 1.750727 0.475554 H 0.138149 0.798317 -0.688889 C -2.028457 0.605230 -0.708627 O -2.271821 0.055714 -1.799543 N -3.008119 1.308978 -0.014234 H -2.632181 1.822992 0.759953 C -4.369706 0.894938 -0.053290 H -5.021088 1.669442 -0.434890 H -4.421476 -0.009707 -0.710624 H -4.633617 0.534332 0.949426 NMA-30water-NPT-pos-1_01720 FINAL SINGLE POINT ENERGY -248.226587926313 Magnitude (Debye) : 4.12370 C -0.734613 0.834192 -0.054358 H -0.672563 -0.003129 0.645468 H -0.727182 1.768681 0.451126 H 0.155197 0.804229 -0.728347 C -2.036380 0.607456 -0.711194 O -2.274779 0.057128 -1.800864 N -3.007661 1.308158 -0.015699 H -2.636817 1.817861 0.762557 C -4.371181 0.905598 -0.063375 H -5.015064 1.678069 -0.438522 H -4.421685 -0.003992 -0.714489 H -4.654471 0.553654 0.943817 NMA-30water-NPT-pos-1_01721 FINAL SINGLE POINT ENERGY -248.227098456069 Magnitude (Debye) : 4.14069 C -0.738368 0.829629 -0.062245 H -0.666546 0.002869 0.635573 H -0.725650 1.792661 0.431623 H 0.164925 0.808785 -0.764513 C -2.045672 0.611240 -0.714399 O -2.277512 0.058284 -1.801707 N -3.006061 1.306654 -0.017979 H -2.644351 1.815016 0.770977 C -4.372900 0.914744 -0.073410 H -5.012661 1.689030 -0.442939 H -4.423650 0.008676 -0.716053 H -4.676424 0.575431 0.934502 NMA-30water-NPT-pos-1_01722 FINAL SINGLE POINT ENERGY -248.227919818093 Magnitude (Debye) : 4.17008 C -0.740622 0.824829 -0.071143 H -0.656829 0.009641 0.629709 H -0.723316 1.816428 0.414401 H 0.162217 0.811659 -0.793030 C -2.056028 0.616504 -0.718163 O -2.280102 0.059125 -1.802183 N -3.003482 1.304612 -0.020861 H -2.654836 1.813460 0.783463 C -4.374888 0.922441 -0.083218 H -5.014110 1.703153 -0.449196 H -4.427717 0.026711 -0.716494 H -4.698271 0.599221 0.920840 NMA-30water-NPT-pos-1_01723 FINAL SINGLE POINT ENERGY -248.229223680082 Magnitude (Debye) : 4.21023 C -0.741273 0.820468 -0.081097 H -0.643455 0.016142 0.628749 H -0.720149 1.833988 0.397037 H 0.145346 0.812470 -0.811997 C -2.067029 0.623098 -0.722397 O -2.282630 0.059607 -1.802397 N -3.000148 1.302253 -0.024016 H -2.668474 1.811478 0.797053 C -4.377197 0.929040 -0.092712 H -5.018283 1.719828 -0.457622 H -4.434199 0.047010 -0.717975 H -4.719096 0.624172 0.903400 NMA-30water-NPT-pos-1_01724 FINAL SINGLE POINT ENERGY -248.230782007795 Magnitude (Debye) : 4.25775 C -0.740464 0.816979 -0.091967 H -0.626844 0.022311 0.632472 H -0.716157 1.841360 0.378103 H 0.115726 0.810832 -0.821966 C -2.078173 0.630799 -0.727035 O -2.285163 0.059705 -1.802439 N -2.996369 1.299815 -0.027079 H -2.685117 1.807385 0.808747 C -4.379874 0.935083 -0.101908 H -5.023051 1.737312 -0.467986 H -4.443324 0.065681 -0.723126 H -4.738367 0.649112 0.883850 NMA-30water-NPT-pos-1_01725 FINAL SINGLE POINT ENERGY -248.231750022610 Magnitude (Debye) : 4.30827 C -0.738582 0.814498 -0.103404 H -0.607821 0.029097 0.639468 H -0.711360 1.837249 0.357340 H 0.077900 0.806384 -0.826137 C -2.088909 0.639315 -0.732044 O -2.287766 0.059413 -1.802380 N -2.992559 1.297513 -0.029733 H -2.704001 1.800161 0.816536 C -4.382949 0.941123 -0.110933 H -5.026054 1.753517 -0.479858 H -4.455190 0.079365 -0.734120 H -4.755963 0.672721 0.864554 NMA-30water-NPT-pos-1_01726 FINAL SINGLE POINT ENERGY -248.231196897580 Magnitude (Debye) : 4.35654 C -0.736250 0.812903 -0.114864 H -0.587536 0.037944 0.647543 H -0.705756 1.823186 0.335597 H 0.039434 0.798793 -0.830533 C -2.098701 0.648318 -0.737425 O -2.290516 0.058742 -1.802296 N -2.989229 1.295510 -0.031759 H -2.723750 1.789792 0.820008 C -4.386447 0.947525 -0.120023 H -5.025432 1.766785 -0.492921 H -4.469673 0.086714 -0.751588 H -4.772046 0.693751 0.847885 NMA-30water-NPT-pos-1_01727 FINAL SINGLE POINT ENERGY -248.229512187974 Magnitude (Debye) : 4.39731 C -0.734225 0.811880 -0.125722 H -0.567271 0.050054 0.654384 H -0.699254 1.803394 0.314652 H 0.009482 0.787716 -0.843012 C -2.107064 0.657468 -0.743199 O -2.293495 0.057715 -1.802263 N -2.986929 1.293901 -0.033070 H -2.742578 1.777287 0.820458 C -4.390391 0.954354 -0.129476 H -5.020250 1.776380 -0.507132 H -4.486327 0.089007 -0.774117 H -4.786773 0.711258 0.835383 NMA-30water-NPT-pos-1_01728 FINAL SINGLE POINT ENERGY -248.228527969833 Magnitude (Debye) : 4.42537 C -0.733074 0.811008 -0.135583 H -0.548214 0.065801 0.658157 H -0.691586 1.784156 0.296826 H -0.005250 0.772851 -0.869631 C -2.113601 0.666449 -0.749380 O -2.296784 0.056366 -1.802357 N -2.986169 1.292702 -0.033705 H -2.758604 1.764373 0.820489 C -4.394804 0.961405 -0.139550 H -5.010634 1.782675 -0.522751 H -4.504371 0.089359 -0.798777 H -4.800002 0.724769 0.827118 NMA-30water-NPT-pos-1_01729 FINAL SINGLE POINT ENERGY -248.228820479277 Magnitude (Debye) : 4.43737 C -0.732816 0.809888 -0.144641 H -0.531257 0.084475 0.657906 H -0.682263 1.772143 0.284179 H -0.004918 0.754262 -0.909956 C -2.118030 0.674994 -0.755948 O -2.300447 0.054736 -1.802641 N -2.987329 1.291877 -0.033782 H -2.770252 1.752855 0.822977 C -4.399685 0.968316 -0.150361 H -4.997671 1.787086 -0.540289 H -4.522807 0.091218 -0.822263 H -4.811229 0.734320 0.821655 NMA-30water-NPT-pos-1_01730 FINAL SINGLE POINT ENERGY -248.229376365725 Magnitude (Debye) : 4.43167 C -0.732972 0.808322 -0.153601 H -0.516911 0.104349 0.653719 H -0.670700 1.771640 0.277361 H 0.004071 0.732753 -0.956920 C -2.120205 0.682903 -0.762842 O -2.304522 0.052873 -1.803155 N -2.990593 1.291376 -0.033414 H -2.776653 1.743808 0.829633 C -4.404990 0.974702 -0.161864 H -4.983097 1.791719 -0.560361 H -4.540587 0.097127 -0.841914 H -4.819805 0.740369 0.816641 NMA-30water-NPT-pos-1_01731 FINAL SINGLE POINT ENERGY -248.229605435639 Magnitude (Debye) : 4.40676 C -0.732929 0.806475 -0.163222 H -0.505332 0.123058 0.646641 H -0.656530 1.782311 0.274825 H 0.013858 0.709758 -1.001415 C -2.120133 0.690046 -0.769950 O -2.309019 0.050835 -1.803907 N -2.995926 1.291170 -0.032638 H -2.777856 1.737073 0.839976 C -4.410635 0.980275 -0.173900 H -4.968762 1.798700 -0.583426 H -4.556762 0.108110 -0.856298 H -4.825292 0.743633 0.809678 NMA-30water-NPT-pos-1_01732 FINAL SINGLE POINT ENERGY -248.229750815191 Magnitude (Debye) : 4.36178 C -0.732204 0.804835 -0.173999 H -0.496458 0.138177 0.638275 H -0.639835 1.799605 0.273261 H 0.018560 0.686892 -1.036157 C -2.117978 0.696365 -0.777116 O -2.313914 0.048687 -1.804873 N -3.003075 1.291246 -0.031432 H -2.774747 1.731442 0.851527 C -4.416513 0.984932 -0.186273 H -4.956012 1.809317 -0.609447 H -4.570600 0.123507 -0.865432 H -4.827763 0.744928 0.799077 NMA-30water-NPT-pos-1_01733 FINAL SINGLE POINT ENERGY -248.230355539010 Magnitude (Debye) : 4.29875 C -0.730489 0.803968 -0.186107 H -0.490227 0.147891 0.630092 H -0.621121 1.817363 0.268937 H 0.015113 0.665559 -1.056953 C -2.114048 0.701856 -0.784161 O -2.319148 0.046502 -1.805999 N -3.011619 1.291566 -0.029782 H -2.768720 1.725366 0.861065 C -4.422516 0.988819 -0.198818 H -4.945288 1.823372 -0.637637 H -4.581663 0.141083 -0.870776 H -4.827938 0.745035 0.784314 NMA-30water-NPT-pos-1_01734 FINAL SINGLE POINT ENERGY -248.231718797124 Magnitude (Debye) : 4.22379 C -0.727642 0.804301 -0.199446 H -0.486812 0.151517 0.622762 H -0.601109 1.830263 0.258876 H 0.003096 0.646718 -1.062741 C -2.108777 0.706560 -0.790900 O -2.324647 0.044352 -1.807214 N -3.021037 1.292050 -0.027754 H -2.761319 1.717678 0.866047 C -4.428547 0.992303 -0.211434 H -4.936221 1.839204 -0.666525 H -4.589843 0.157432 -0.874946 H -4.827173 0.744599 0.766154 NMA-30water-NPT-pos-1_01735 FINAL SINGLE POINT ENERGY -248.233434984557 Magnitude (Debye) : 4.14571 C -0.723693 0.806032 -0.213660 H -0.486722 0.149662 0.615863 H -0.580519 1.835050 0.241402 H -0.015436 0.630716 -1.055559 C -2.102700 0.710547 -0.797175 O -2.330338 0.042312 -1.808454 N -3.030798 1.292565 -0.025536 H -2.753930 1.708014 0.865509 C -4.434546 0.995864 -0.224095 H -4.928122 1.854350 -0.694352 H -4.595304 0.168844 -0.881019 H -4.827294 0.744081 0.746407 NMA-30water-NPT-pos-1_01736 FINAL SINGLE POINT ENERGY -248.234549740701 Magnitude (Debye) : 4.07303 C -0.718876 0.809141 -0.228171 H -0.490688 0.143912 0.608170 H -0.559908 1.830912 0.216274 H -0.035937 0.617065 -1.040675 C -2.096404 0.713907 -0.802860 O -2.336168 0.040451 -1.809672 N -3.040421 1.292945 -0.023428 H -2.747547 1.696915 0.860347 C -4.440487 0.999909 -0.236861 H -4.920472 1.866438 -0.719575 H -4.598251 0.172649 -0.891388 H -4.830253 0.743771 0.727312 NMA-30water-NPT-pos-1_01737 FINAL SINGLE POINT ENERGY -248.234408633502 Magnitude (Debye) : 4.01140 C -0.713642 0.813445 -0.242245 H -0.499390 0.136289 0.598282 H -0.539537 1.819563 0.184655 H -0.051655 0.604251 -1.026297 C -2.090469 0.716737 -0.807872 O -2.342089 0.038828 -1.810835 N -3.049502 1.292998 -0.021811 H -2.742663 1.685646 0.853035 C -4.446369 1.004596 -0.249860 H -4.913210 1.873882 -0.741261 H -4.598672 0.168479 -0.906667 H -4.837651 0.743892 0.710624 NMA-30water-NPT-pos-1_01738 FINAL SINGLE POINT ENERGY -248.233828459586 Magnitude (Debye) : 3.96287 C -0.708557 0.818613 -0.255211 H -0.513176 0.128699 0.585223 H -0.519230 1.805204 0.148987 H -0.055429 0.590005 -1.021427 C -2.085413 0.719125 -0.812174 O -2.348057 0.037491 -1.811912 N -3.057720 1.292539 -0.021070 H -2.739373 1.675776 0.846768 C -4.452208 1.009760 -0.263226 H -4.906789 1.876285 -0.759286 H -4.596302 0.158506 -0.925427 H -4.850319 0.744738 0.696802 NMA-30water-NPT-pos-1_01739 FINAL SINGLE POINT ENERGY -248.234094695956 Magnitude (Debye) : 3.92734 C -0.703999 0.824134 -0.266847 H -0.531872 0.122559 0.568782 H -0.498293 1.793958 0.112577 H -0.043595 0.572582 -1.031165 C -2.081652 0.721146 -0.815781 O -2.354023 0.036478 -1.812874 N -3.064815 1.291432 -0.021494 H -2.737728 1.668584 0.844150 C -4.458006 1.014978 -0.277012 H -4.902105 1.874535 -0.774358 H -4.590829 0.146454 -0.944986 H -4.868116 0.746765 0.684735 NMA-30water-NPT-pos-1_01740 FINAL SINGLE POINT ENERGY -248.234857236533 Magnitude (Debye) : 3.90378 C -0.699912 0.829355 -0.277590 H -0.554719 0.118613 0.549613 H -0.475714 1.792056 0.078656 H -0.018948 0.552288 -1.053244 C -2.079476 0.722857 -0.818762 O -2.359931 0.035812 -1.813687 N -3.070577 1.289624 -0.023198 H -2.738135 1.664549 0.845976 C -4.463721 1.019711 -0.291147 H -4.900302 1.870594 -0.787864 H -4.582153 0.136148 -0.962573 H -4.890068 0.750526 0.672220 NMA-30water-NPT-pos-1_01741 FINAL SINGLE POINT ENERGY -248.235165968064 Magnitude (Debye) : 3.89012 C -0.695890 0.833750 -0.288245 H -0.580452 0.116933 0.529156 H -0.450843 1.802714 0.049110 H 0.011120 0.531381 -1.080270 C -2.079046 0.724301 -0.821226 O -2.365720 0.035505 -1.814314 N -3.074829 1.287152 -0.026097 H -2.741479 1.663232 0.850903 C -4.469257 1.023454 -0.305462 H -4.902430 1.866888 -0.801512 H -4.570520 0.130428 -0.976204 H -4.914709 0.756489 0.656859 NMA-30water-NPT-pos-1_01742 FINAL SINGLE POINT ENERGY -248.234939254453 Magnitude (Debye) : 3.88332 C -0.691446 0.837216 -0.299509 H -0.607480 0.117085 0.509405 H -0.424179 1.823861 0.023824 H 0.038805 0.512619 -1.104525 C -2.080400 0.725515 -0.823297 O -2.371315 0.035552 -1.814721 N -3.077454 1.284112 -0.029969 H -2.748795 1.663636 0.856223 C -4.474466 1.025880 -0.319773 H -4.908978 1.865378 -0.816783 H -4.556508 0.130598 -0.985106 H -4.940486 0.764869 0.636909 NMA-30water-NPT-pos-1_01743 FINAL SINGLE POINT ENERGY -248.234581830973 Magnitude (Debye) : 3.88090 C -0.686191 0.840060 -0.311778 H -0.634117 0.118474 0.492446 H -0.397436 1.849196 0.001324 H 0.058365 0.498142 -1.120647 C -2.083464 0.726541 -0.825095 O -2.376648 0.035929 -1.814893 N -3.078435 1.280619 -0.034552 H -2.760777 1.664764 0.859148 C -4.479194 1.026935 -0.333959 H -4.919476 1.866694 -0.834412 H -4.540967 0.136245 -0.989844 H -4.966110 0.775526 0.611820 NMA-30water-NPT-pos-1_01744 FINAL SINGLE POINT ENERGY -248.234540432344 Magnitude (Debye) : 3.88214 C -0.679929 0.842737 -0.325160 H -0.658796 0.120806 0.479870 H -0.372833 1.871459 -0.020026 H 0.066686 0.489074 -1.126151 C -2.088079 0.727431 -0.826739 O -2.381681 0.036595 -1.814852 N -3.077905 1.276793 -0.039620 H -2.777434 1.666067 0.857853 C -4.483334 1.026872 -0.347997 H -4.932436 1.869877 -0.854217 H -4.524941 0.145292 -0.992248 H -4.990826 0.787961 0.582412 NMA-30water-NPT-pos-1_01745 FINAL SINGLE POINT ENERGY -248.234858274033 Magnitude (Debye) : 3.88808 C -0.672714 0.845617 -0.339514 H -0.680167 0.124452 0.472273 H -0.352324 1.885056 -0.041289 H 0.063262 0.485394 -1.121310 C -2.094009 0.728251 -0.828335 O -2.386417 0.037487 -1.814667 N -3.076155 1.272738 -0.045024 H -2.797992 1.667647 0.852013 C -4.486835 1.026177 -0.361951 H -4.945693 1.872912 -0.875380 H -4.509534 0.154380 -0.995077 H -5.014481 0.801387 0.550688 NMA-30water-NPT-pos-1_01746 FINAL SINGLE POINT ENERGY -248.234881222485 Magnitude (Debye) : 3.90064 C -0.664876 0.848903 -0.354459 H -0.697108 0.130486 0.469129 H -0.337157 1.887177 -0.062778 H 0.050236 0.485801 -1.109121 C -2.100945 0.729064 -0.829977 O -2.390894 0.038529 -1.814442 N -3.073595 1.268538 -0.050695 H -2.821032 1.670244 0.842791 C -4.489674 1.025401 -0.375938 H -4.956951 1.873655 -0.896964 H -4.495749 0.159782 -1.001282 H -5.037365 0.814860 0.519301 NMA-30water-NPT-pos-1_01747 FINAL SINGLE POINT ENERGY -248.233776959330 Magnitude (Debye) : 3.92141 C -0.657041 0.852654 -0.369394 H -0.708705 0.140309 0.469111 H -0.327689 1.878049 -0.084109 H 0.032494 0.487539 -1.095355 C -2.108501 0.729924 -0.831750 O -2.395168 0.039632 -1.814301 N -3.070702 1.264259 -0.056617 H -2.844806 1.675010 0.832324 C -4.491825 1.024957 -0.390103 H -4.964275 1.870645 -0.918354 H -4.484379 0.158831 -1.012892 H -5.059812 0.827455 0.490707 NMA-30water-NPT-pos-1_01748 FINAL SINGLE POINT ENERGY -248.231478319247 Magnitude (Debye) : 3.95009 C -0.650070 0.856813 -0.383578 H -0.714267 0.155092 0.470639 H -0.323290 1.860918 -0.104319 H 0.017060 0.486555 -1.087889 C -2.116230 0.730853 -0.833732 O -2.399295 0.040704 -1.814367 N -3.067963 1.259969 -0.062758 H -2.867637 1.683075 0.822747 C -4.493261 1.024960 -0.404600 H -4.966417 1.863536 -0.939486 H -4.476004 0.151193 -1.030058 H -5.081694 0.838445 0.466309 NMA-30water-NPT-pos-1_01749 FINAL SINGLE POINT ENERGY -248.229346967826 Magnitude (Debye) : 3.98313 C -0.644830 0.861162 -0.396392 H -0.713363 0.175284 0.472394 H -0.322335 1.841760 -0.122042 H 0.010492 0.478816 -1.093963 C -2.123652 0.731844 -0.836007 O -2.403325 0.041654 -1.814754 N -3.065826 1.255766 -0.069001 H -2.888260 1.695018 0.815061 C -4.493966 1.025203 -0.419550 H -4.962956 1.853201 -0.960886 H -4.471038 0.138996 -1.050975 H -5.102103 0.847398 0.446006 NMA-30water-NPT-pos-1_01750 FINAL SINGLE POINT ENERGY -248.228362662895 Magnitude (Debye) : 4.01488 C -0.641808 0.865230 -0.407697 H -0.705855 0.200356 0.473657 H -0.322474 1.828100 -0.135910 H 0.014672 0.462852 -1.115690 C -2.130292 0.732853 -0.838666 O -2.407289 0.042401 -1.815556 N -3.064666 1.251796 -0.075114 H -2.905917 1.710528 0.808548 C -4.493925 1.025264 -0.434998 H -4.954255 1.841522 -0.983557 H -4.469706 0.125716 -1.072744 H -5.119459 0.854181 0.428430 NMA-30water-NPT-pos-1_01751 FINAL SINGLE POINT ENERGY -248.228004710835 Magnitude (Debye) : 4.03892 C -0.640910 0.868399 -0.417933 H -0.691904 0.228815 0.474473 H -0.321479 1.826282 -0.145293 H 0.025355 0.441122 -1.148336 C -2.135712 0.733821 -0.841782 O -2.411188 0.042873 -1.816841 N -3.064753 1.248221 -0.080793 H -2.920238 1.728522 0.801160 C -4.493107 1.024674 -0.450899 H -4.941220 1.830907 -1.008709 H -4.471969 0.114722 -1.092500 H -5.131993 0.858892 0.411677 NMA-30water-NPT-pos-1_01752 FINAL SINGLE POINT ENERGY -248.227815782670 Magnitude (Debye) : 4.04917 C -0.641646 0.870295 -0.427762 H -0.671952 0.258513 0.475579 H -0.318448 1.838103 -0.151107 H 0.035515 0.418409 -1.183740 C -2.139562 0.734685 -0.845396 O -2.415001 0.043013 -1.818655 N -3.066254 1.245181 -0.085761 H -2.931074 1.747649 0.790599 C -4.491471 1.023073 -0.467161 H -4.924920 1.823553 -1.037318 H -4.477492 0.108257 -1.108208 H -5.138377 0.861794 0.394114 NMA-30water-NPT-pos-1_01753 FINAL SINGLE POINT ENERGY -248.227975448680 Magnitude (Debye) : 4.04140 C -0.643416 0.871042 -0.437682 H -0.646678 0.287205 0.478025 H -0.314301 1.859786 -0.155887 H 0.039164 0.399362 -1.214509 C -2.141628 0.735406 -0.849499 O -2.418707 0.042780 -1.821033 N -3.069235 1.242755 -0.089855 H -2.938412 1.766854 0.775359 C -4.489011 1.020328 -0.483702 H -4.906184 1.820657 -1.069608 H -4.485686 0.106969 -1.119059 H -5.138222 0.863269 0.374938 NMA-30water-NPT-pos-1_01754 FINAL SINGLE POINT ENERGY -248.228779409503 Magnitude (Debye) : 4.01550 C -0.645705 0.871114 -0.447907 H -0.616944 0.313170 0.482485 H -0.311065 1.884450 -0.162863 H 0.032846 0.387227 -1.235875 C -2.141862 0.735969 -0.854034 O -2.422293 0.042149 -1.824004 N -3.073671 1.240933 -0.093079 H -2.942354 1.785778 0.755276 C -4.485781 1.016585 -0.500502 H -4.885378 1.821952 -1.104714 H -4.495786 0.109809 -1.125573 H -5.132294 0.863792 0.354410 NMA-30water-NPT-pos-1_01755 FINAL SINGLE POINT ENERGY -248.230206456228 Magnitude (Debye) : 3.97653 C -0.648173 0.871040 -0.458372 H -0.583807 0.335640 0.488594 H -0.310767 1.905446 -0.174854 H 0.015706 0.383514 -1.245956 C -2.140378 0.736384 -0.858893 O -2.425755 0.041116 -1.827581 N -3.079431 1.239608 -0.095601 H -2.943121 1.804877 0.731528 C -4.481870 1.012241 -0.517593 H -4.862525 1.825870 -1.140801 H -4.506928 0.114200 -1.129466 H -5.122408 0.863914 0.333758 NMA-30water-NPT-pos-1_01756 FINAL SINGLE POINT ENERGY -248.231818185492 Magnitude (Debye) : 3.93314 C -0.650686 0.871250 -0.468777 H -0.548581 0.354813 0.494777 H -0.314783 1.918250 -0.193673 H -0.010715 0.387947 -1.245679 C -2.137430 0.736666 -0.863942 O -2.429081 0.039700 -1.831755 N -3.086282 1.238593 -0.097706 H -2.941070 1.825230 0.706142 C -4.477371 1.007835 -0.535016 H -4.837628 1.830220 -1.175599 H -4.518238 0.116599 -1.133217 H -5.111013 0.864240 0.314734 NMA-30water-NPT-pos-1_01757 FINAL SINGLE POINT ENERGY -248.232872373112 Magnitude (Debye) : 3.89367 C -0.653314 0.872049 -0.478625 H -0.512839 0.371477 0.498728 H -0.323633 1.921047 -0.219988 H -0.042569 0.398371 -1.238842 C -2.133375 0.736819 -0.869035 O -2.432243 0.037944 -1.836481 N -3.093892 1.237665 -0.099710 H -2.936737 1.848006 0.681085 C -4.472372 1.003879 -0.552778 H -4.810985 1.832960 -1.207060 H -4.528894 0.113604 -1.139230 H -5.100545 0.865434 0.298883 NMA-30water-NPT-pos-1_01758 FINAL SINGLE POINT ENERGY -248.232672388625 Magnitude (Debye) : 3.86259 C -0.656325 0.873655 -0.487288 H -0.478298 0.386528 0.498234 H -0.336968 1.914805 -0.253380 H -0.073955 0.410785 -1.232004 C -2.128641 0.736823 -0.874043 O -2.435193 0.035909 -1.841681 N -3.101852 1.236632 -0.101865 H -2.930921 1.873731 0.657306 C -4.466987 1.000692 -0.570835 H -4.783330 1.832754 -1.233874 H -4.538137 0.103409 -1.148801 H -5.092747 0.868202 0.286736 NMA-30water-NPT-pos-1_01759 FINAL SINGLE POINT ENERGY -248.231538800392 Magnitude (Debye) : 3.83858 C -0.660093 0.876152 -0.494166 H -0.446595 0.400615 0.491899 H -0.353596 1.903250 -0.292498 H -0.098189 0.420184 -1.233105 C -2.123696 0.736626 -0.878863 O -2.437857 0.033673 -1.847250 N -3.109697 1.235381 -0.104310 H -2.924737 1.901780 0.634300 C -4.461380 0.998290 -0.589091 H -4.755801 1.829252 -1.255755 H -4.545206 0.086759 -1.161488 H -5.088278 0.873234 0.277373 NMA-30water-NPT-pos-1_01760 FINAL SINGLE POINT ENERGY -248.230445606735 Magnitude (Debye) : 3.81712 C -0.664871 0.879346 -0.498992 H -0.419021 0.413960 0.479550 H -0.371597 1.892500 -0.335361 H -0.110757 0.422884 -1.247734 C -2.119000 0.736145 -0.883428 O -2.440139 0.031325 -1.853063 N -3.116927 1.233876 -0.107079 H -2.919520 1.930496 0.610513 C -4.455744 0.996414 -0.607393 H -4.729802 1.823126 -1.273492 H -4.549323 0.066653 -1.175392 H -5.086802 0.881095 0.268645 NMA-30water-NPT-pos-1_01761 FINAL SINGLE POINT ENERGY -248.229478538523 Magnitude (Debye) : 3.79419 C -0.670554 0.882676 -0.502124 H -0.396316 0.426355 0.462338 H -0.388743 1.889607 -0.379902 H -0.112094 0.418968 -1.275193 C -2.114978 0.735278 -0.887702 O -2.441926 0.028947 -1.858990 N -3.123067 1.232125 -0.110157 H -2.916581 1.957843 0.584248 C -4.450266 0.994656 -0.625531 H -4.706806 1.815900 -1.288791 H -4.549789 0.047018 -1.188089 H -5.087469 0.892117 0.257941 NMA-30water-NPT-pos-1_01762 FINAL SINGLE POINT ENERGY -248.228306159887 Magnitude (Debye) : 3.76762 C -0.676695 0.885510 -0.504435 H -0.378556 0.437258 0.442603 H -0.403384 1.899422 -0.424582 H -0.106853 0.411947 -1.309013 C -2.111997 0.733915 -0.891685 O -2.443117 0.026617 -1.864916 N -3.127727 1.230142 -0.113541 H -2.916933 1.982173 0.554459 C -4.445109 0.992624 -0.643266 H -4.688118 1.809501 -1.303856 H -4.546163 0.031326 -1.197565 H -5.089474 0.906342 0.243027 NMA-30water-NPT-pos-1_01763 FINAL SINGLE POINT ENERGY -248.227049148479 Magnitude (Debye) : 3.73665 C -0.682716 0.887605 -0.506925 H -0.365211 0.446011 0.423459 H -0.415283 1.921411 -0.468481 H -0.100658 0.406167 -1.341180 C -2.110358 0.731963 -0.895403 O -2.443641 0.024396 -1.870755 N -3.130667 1.227918 -0.117270 H -2.921113 2.002755 0.521146 C -4.440407 0.990078 -0.660392 H -4.674606 1.805537 -1.320739 H -4.538385 0.021695 -1.202753 H -5.092454 0.923531 0.222648 NMA-30water-NPT-pos-1_01764 FINAL SINGLE POINT ENERGY -248.226097468066 Magnitude (Debye) : 3.70233 C -0.688093 0.889233 -0.510438 H -0.355411 0.452147 0.408030 H -0.425543 1.949682 -0.510733 H -0.097820 0.404882 -1.365378 C -2.110271 0.729354 -0.898906 O -2.443466 0.022323 -1.876455 N -3.131810 1.225407 -0.121429 H -2.929097 2.019978 0.485343 C -4.436255 0.987019 -0.676789 H -4.666459 1.804535 -1.340639 H -4.526807 0.018476 -1.203714 H -5.096638 0.943224 0.196773 NMA-30water-NPT-pos-1_01765 FINAL SINGLE POINT ENERGY -248.225844770934 Magnitude (Debye) : 3.66794 C -0.692453 0.890919 -0.515538 H -0.348399 0.455754 0.398433 H -0.435695 1.976301 -0.550032 H -0.100701 0.409694 -1.378025 C -2.111831 0.726050 -0.902244 O -2.442583 0.020413 -1.881992 N -3.131232 1.222534 -0.126132 H -2.940334 2.035210 0.448789 C -4.432693 0.983710 -0.692442 H -4.663098 1.805589 -1.363564 H -4.512157 0.020173 -1.201602 H -5.102776 0.964822 0.166526 NMA-30water-NPT-pos-1_01766 FINAL SINGLE POINT ENERGY -248.226482784233 Magnitude (Debye) : 3.63816 C -0.695605 0.893133 -0.522438 H -0.343965 0.457721 0.394976 H -0.446908 1.994593 -0.584727 H -0.109752 0.420591 -1.378290 C -2.115006 0.722043 -0.905463 O -2.441008 0.018654 -1.887364 N -3.129135 1.219230 -0.131482 H -2.953930 2.050243 0.413368 C -4.429705 0.980617 -0.707409 H -4.663310 1.806688 -1.388544 H -4.495434 0.023680 -1.198416 H -5.111884 0.987663 0.133828 NMA-30water-NPT-pos-1_01767 FINAL SINGLE POINT ENERGY -248.227722127070 Magnitude (Debye) : 3.61710 C -0.697543 0.896167 -0.530971 H -0.342571 0.459645 0.396137 H -0.459685 2.000744 -0.613186 H -0.123582 0.436034 -1.368043 C -2.119640 0.717350 -0.908605 O -2.438772 0.017006 -1.892588 N -3.125815 1.215486 -0.137522 H -2.968891 2.066386 0.380474 C -4.427237 0.978278 -0.721770 H -4.665520 1.805493 -1.414215 H -4.477782 0.025063 -1.196470 H -5.124833 1.011076 0.100796 NMA-30water-NPT-pos-1_01768 FINAL SINGLE POINT ENERGY -248.228656115555 Magnitude (Debye) : 3.60669 C -0.698476 0.900133 -0.540625 H -0.345062 0.463396 0.399322 H -0.473867 1.994257 -0.634136 H -0.138945 0.452966 -1.351894 C -2.125455 0.712011 -0.911710 O -2.435918 0.015409 -1.897700 N -3.121624 1.211412 -0.144203 H -2.984308 2.083635 0.350584 C -4.425247 0.977120 -0.735585 H -4.668089 1.800101 -1.439418 H -4.460332 0.021012 -1.197572 H -5.141849 1.034362 0.069073 NMA-30water-NPT-pos-1_01769 FINAL SINGLE POINT ENERGY -248.228360937973 Magnitude (Debye) : 3.60590 C -0.698829 0.904985 -0.550634 H -0.352217 0.470568 0.401898 H -0.488692 1.978061 -0.646898 H -0.150967 0.467021 -1.336808 C -2.132068 0.706088 -0.914814 O -2.432489 0.013782 -1.902754 N -3.116949 1.207233 -0.151389 H -2.999356 2.100509 0.323320 C -4.423715 0.977293 -0.748893 H -4.669536 1.789533 -1.463585 H -4.444095 0.010456 -1.202208 H -5.162144 1.056739 0.039369 NMA-30water-NPT-pos-1_01770 FINAL SINGLE POINT ENERGY -248.227039233264 Magnitude (Debye) : 3.61113 C -0.699166 0.910475 -0.560183 H -0.364368 0.482051 0.402001 H -0.502876 1.958436 -0.651542 H -0.154428 0.473593 -1.330190 C -2.139013 0.699654 -0.917962 O -2.428532 0.012026 -1.907813 N -3.112191 1.203241 -0.158893 H -3.013185 2.114702 0.297916 C -4.422654 0.978610 -0.761719 H -4.668701 1.773911 -1.486904 H -4.429976 -0.004821 -1.209335 H -5.183943 1.077330 0.011482 NMA-30water-NPT-pos-1_01771 FINAL SINGLE POINT ENERGY -248.225854152949 Magnitude (Debye) : 3.61758 C -0.699957 0.916066 -0.568766 H -0.381217 0.497810 0.398985 H -0.514809 1.944071 -0.648899 H -0.146423 0.470089 -1.336015 C -2.145781 0.692798 -0.921208 O -2.424103 0.010033 -1.912954 N -3.107767 1.199721 -0.166529 H -3.024888 2.124110 0.273788 C -4.422091 0.980637 -0.774067 H -4.664845 1.754420 -1.510305 H -4.418820 -0.021098 -1.216948 H -5.204932 1.095250 -0.015286 NMA-30water-NPT-pos-1_01772 FINAL SINGLE POINT ENERGY -248.225482799573 Magnitude (Debye) : 3.62094 C -0.701363 0.921026 -0.576459 H -0.401817 0.516863 0.393564 H -0.523046 1.943112 -0.640284 H -0.128461 0.457786 -1.351982 C -2.151869 0.685626 -0.924625 O -2.419284 0.007689 -1.918267 N -3.104090 1.196881 -0.174150 H -3.033543 2.127686 0.250893 C -4.422055 0.982852 -0.785909 H -4.657673 1.733010 -1.535257 H -4.411397 -0.034401 -1.222956 H -5.222900 1.109780 -0.041603 NMA-30water-NPT-pos-1_01773 FINAL SINGLE POINT ENERGY -248.225603913614 Magnitude (Debye) : 3.61796 C -0.703232 0.924847 -0.583806 H -0.424725 0.537501 0.387679 H -0.527055 1.958609 -0.627029 H -0.105452 0.441107 -1.371214 C -2.156830 0.678265 -0.928297 O -2.414177 0.004885 -1.923847 N -3.101546 1.194814 -0.181676 H -3.038309 2.125889 0.229833 C -4.422554 0.984801 -0.797212 H -4.647223 1.711849 -1.563300 H -4.408309 -0.041873 -1.225829 H -5.236285 1.120554 -0.067735 NMA-30water-NPT-pos-1_01774 FINAL SINGLE POINT ENERGY -248.225612870252 Magnitude (Debye) : 3.60742 C -0.705267 0.927590 -0.591446 H -0.448311 0.557715 0.383922 H -0.527561 1.986236 -0.610316 H -0.082889 0.425213 -1.386335 C -2.160299 0.670868 -0.932298 O -2.408888 0.001516 -1.929784 N -3.100439 1.193472 -0.189099 H -3.038538 2.120633 0.211752 C -4.423552 0.986198 -0.807971 H -4.633666 1.692619 -1.595365 H -4.409879 -0.042479 -1.224894 H -5.244497 1.127675 -0.093376 NMA-30water-NPT-pos-1_01775 FINAL SINGLE POINT ENERGY -248.225424324889 Magnitude (Debye) : 3.59160 C -0.707179 0.929758 -0.599794 H -0.471168 0.575765 0.384468 H -0.526074 2.017088 -0.591404 H -0.064939 0.414219 -1.392050 C -2.162031 0.663603 -0.936680 O -2.403508 -0.002499 -1.936139 N -3.100957 1.192699 -0.196471 H -3.033842 2.114707 0.198021 C -4.424955 0.986992 -0.818260 H -4.617148 1.675950 -1.631128 H -4.416089 -0.037205 -1.220387 H -5.248006 1.131772 -0.117665 NMA-30water-NPT-pos-1_01776 FINAL SINGLE POINT ENERGY -248.225678089102 Magnitude (Debye) : 3.57625 C -0.708765 0.931927 -0.608888 H -0.492447 0.590645 0.389918 H -0.524151 2.042308 -0.571790 H -0.053857 0.410547 -1.385816 C -2.161915 0.656643 -0.941472 O -2.398113 -0.007221 -1.942942 N -3.103155 1.192294 -0.203877 H -3.024152 2.110664 0.189744 C -4.426624 0.987358 -0.828241 H -4.597801 1.661344 -1.668843 H -4.426587 -0.028914 -1.213346 H -5.248223 1.133958 -0.139339 NMA-30water-NPT-pos-1_01777 FINAL SINGLE POINT ENERGY -248.226737267870 Magnitude (Debye) : 3.56796 C -0.709944 0.934530 -0.618367 H -0.511919 0.602186 0.398814 H -0.522966 2.055801 -0.553115 H -0.049894 0.414796 -1.367780 C -2.159985 0.650152 -0.946685 O -2.392754 -0.012677 -1.950180 N -3.106955 1.192108 -0.211396 H -3.009796 2.109562 0.187226 C -4.428388 0.987634 -0.838124 H -4.575897 1.647603 -1.705796 H -4.440771 -0.021746 -1.205312 H -5.247102 1.135687 -0.157047 NMA-30water-NPT-pos-1_01778 FINAL SINGLE POINT ENERGY -248.228210692597 Magnitude (Debye) : 3.57092 C -0.710793 0.937825 -0.627552 H -0.529764 0.610782 0.408235 H -0.523195 2.054961 -0.536939 H -0.051216 0.425699 -1.340667 C -2.156406 0.644271 -0.952321 O -2.387456 -0.018862 -1.957794 N -3.112133 1.192085 -0.219065 H -2.991572 2.110332 0.189718 C -4.430072 0.988179 -0.848103 H -4.551988 1.633449 -1.739143 H -4.457879 -0.019885 -1.197804 H -5.246474 1.138507 -0.169825 NMA-30water-NPT-pos-1_01779 FINAL SINGLE POINT ENERGY -248.229149534085 Magnitude (Debye) : 3.58512 C -0.711575 0.941932 -0.635584 H -0.546276 0.616963 0.415027 H -0.525010 2.040685 -0.524528 H -0.053822 0.440101 -1.309599 C -2.151446 0.639106 -0.958379 O -2.382212 -0.025736 -1.965678 N -3.118337 1.192240 -0.226891 H -2.970766 2.110298 0.195642 C -4.431537 0.989207 -0.858300 H -4.526940 1.618030 -1.766714 H -4.477071 -0.025838 -1.191663 H -5.247343 1.143780 -0.177575 NMA-30water-NPT-pos-1_01780 FINAL SINGLE POINT ENERGY -248.228939450303 Magnitude (Debye) : 3.60685 C -0.712724 0.946827 -0.641603 H -0.561675 0.621090 0.416895 H -0.528084 2.017351 -0.516640 H -0.052040 0.453419 -1.281256 C -2.145459 0.634726 -0.964873 O -2.376998 -0.033234 -1.973686 N -3.125122 1.192584 -0.234867 H -2.949036 2.106476 0.203154 C -4.432744 0.990679 -0.868734 H -4.501885 1.601196 -1.787571 H -4.497449 -0.039173 -1.186683 H -5.249514 1.152457 -0.181318 NMA-30water-NPT-pos-1_01781 FINAL SINGLE POINT ENERGY -248.228084784119 Magnitude (Debye) : 3.63102 C -0.714688 0.952233 -0.645005 H -0.576017 0.623227 0.413024 H -0.531566 1.992642 -0.513352 H -0.040595 0.461302 -1.261544 C -2.138863 0.631161 -0.971845 O -2.371789 -0.041269 -1.981661 N -3.132015 1.193068 -0.243007 H -2.928176 2.096780 0.210723 C -4.433778 0.992314 -0.879312 H -4.478113 1.583569 -1.802252 H -4.518055 -0.056696 -1.181817 H -5.251790 1.165010 -0.183005 NMA-30water-NPT-pos-1_01782 FINAL SINGLE POINT ENERGY -248.227462454441 Magnitude (Debye) : 3.65405 C -0.717646 0.957512 -0.645711 H -0.589183 0.623151 0.404232 H -0.534197 1.976256 -0.514087 H -0.017975 0.462193 -1.252475 C -2.132116 0.628402 -0.979364 O -2.366570 -0.049739 -1.989449 N -3.138568 1.193550 -0.251366 H -2.909840 2.080686 0.217526 C -4.434823 0.993715 -0.889826 H -4.456919 1.566426 -1.812686 H -4.537915 -0.073937 -1.175785 H -5.252590 1.181504 -0.184973 NMA-30water-NPT-pos-1_01783 FINAL SINGLE POINT ENERGY -248.227474057239 Magnitude (Debye) : 3.67475 C -0.721335 0.961864 -0.644179 H -0.600885 0.620457 0.392780 H -0.534829 1.976301 -0.518050 H 0.012081 0.458341 -1.251314 C -2.125677 0.626411 -0.987510 O -2.361325 -0.058541 -1.996910 N -3.144388 1.193799 -0.260051 H -2.895280 2.059336 0.223630 C -4.436080 0.994507 -0.900000 H -4.439423 1.551369 -1.821716 H -4.556157 -0.086800 -1.167605 H -5.250600 1.201750 -0.189325 NMA-30water-NPT-pos-1_01784 FINAL SINGLE POINT ENERGY -248.227982721904 Magnitude (Debye) : 3.69349 C -0.725170 0.964846 -0.641102 H -0.610731 0.614761 0.381859 H -0.533269 1.994450 -0.524858 H 0.042864 0.454043 -1.253023 C -2.119965 0.625128 -0.996355 O -2.356034 -0.067571 -2.003920 N -3.149153 1.193518 -0.269211 H -2.885193 2.035217 0.229943 C -4.437695 0.994447 -0.909563 H -4.426431 1.539792 -1.832204 H -4.572126 -0.092640 -1.156859 H -5.245224 1.225452 -0.197462 NMA-30water-NPT-pos-1_01785 FINAL SINGLE POINT ENERGY -248.228543146148 Magnitude (Debye) : 3.71202 C -0.728489 0.966657 -0.637106 H -0.618333 0.605956 0.374723 H -0.530622 2.024613 -0.534589 H 0.067978 0.453283 -1.253052 C -2.115331 0.624483 -1.005937 O -2.350673 -0.076736 -2.010379 N -3.152620 1.192399 -0.279024 H -2.879745 2.011411 0.237895 C -4.439718 0.993496 -0.918354 H -4.418393 1.532291 -1.845962 H -4.585503 -0.090739 -1.143728 H -5.236767 1.252341 -0.209842 NMA-30water-NPT-pos-1_01786 FINAL SINGLE POINT ENERGY -248.229149009438 Magnitude (Debye) : 3.73375 C -0.730754 0.967881 -0.632622 H -0.623473 0.594481 0.373593 H -0.528650 2.056846 -0.547183 H 0.083082 0.458555 -1.248565 C -2.112026 0.624409 -1.016243 O -2.345217 -0.085955 -2.016219 N -3.154620 1.190204 -0.289647 H -2.878825 1.990484 0.248804 C -4.442096 0.991846 -0.926378 H -4.415436 1.528337 -1.863040 H -4.596394 -0.082425 -1.128911 H -5.226384 1.282260 -0.225974 NMA-30water-NPT-pos-1_01787 FINAL SINGLE POINT ENERGY -248.230331759010 Magnitude (Debye) : 3.76263 C -0.731661 0.969099 -0.627843 H -0.626222 0.581496 0.378794 H -0.528928 2.082049 -0.562011 H 0.086323 0.470639 -1.238595 C -2.110176 0.624846 -1.027202 O -2.339646 -0.095160 -2.021406 N -3.155034 1.186838 -0.301165 H -2.882392 1.973441 0.263128 C -4.444673 0.989894 -0.933792 H -4.417381 1.526416 -1.881852 H -4.605359 -0.070890 -1.113460 H -5.215754 1.315154 -0.244634 NMA-30water-NPT-pos-1_01788 FINAL SINGLE POINT ENERGY -248.232238128034 Magnitude (Debye) : 3.80118 C -0.731180 0.970701 -0.622732 H -0.626972 0.568806 0.388695 H -0.532427 2.094285 -0.577919 H 0.078367 0.488675 -1.223936 C -2.109764 0.625737 -1.038676 O -2.333936 -0.104303 -2.025935 N -3.153779 1.182376 -0.313562 H -2.890635 1.959334 0.280026 C -4.447232 0.988152 -0.940811 H -4.423742 1.524545 -1.900018 H -4.613356 -0.060550 -1.098528 H -5.206534 1.350925 -0.264310 NMA-30water-NPT-pos-1_01789 FINAL SINGLE POINT ENERGY -248.234414596406 Magnitude (Debye) : 3.84968 C -0.729569 0.972866 -0.617072 H -0.626327 0.558499 0.400503 H -0.539458 2.091327 -0.593462 H 0.062431 0.510236 -1.207102 C -2.110646 0.627034 -1.050471 O -2.328065 -0.113358 -2.029827 N -3.150831 1.177022 -0.326724 H -2.903800 1.945847 0.297561 C -4.449563 0.987115 -0.947615 H -4.433734 1.520864 -1.915367 H -4.621551 -0.055682 -1.085035 H -5.199757 1.389170 -0.283740 NMA-30water-NPT-pos-1_01790 FINAL SINGLE POINT ENERGY -248.236022015932 Magnitude (Debye) : 3.90687 C -0.727366 0.975603 -0.610545 H -0.624946 0.552461 0.411375 H -0.549722 2.074720 -0.607147 H 0.044099 0.531513 -1.192173 C -2.112580 0.628689 -1.062363 O -2.322029 -0.122315 -2.033137 N -3.146279 1.171036 -0.340498 H -2.921806 1.930402 0.313423 C -4.451563 0.987098 -0.954290 H -4.446344 1.514065 -1.926674 H -4.630999 -0.058577 -1.073379 H -5.195440 1.428907 -0.302305 NMA-30water-NPT-pos-1_01791 FINAL SINGLE POINT ENERGY -248.236444367951 Magnitude (Debye) : 3.97082 C -0.725286 0.978723 -0.602859 H -0.623386 0.551959 0.419307 H -0.562345 2.049846 -0.617647 H 0.030154 0.548073 -1.183957 C -2.115259 0.630649 -1.074125 O -2.315847 -0.131181 -2.035962 N -3.140363 1.164673 -0.354738 H -2.943974 1.911144 0.325708 C -4.453282 0.988139 -0.960815 H -4.460445 1.503597 -1.934018 H -4.642345 -0.068287 -1.063371 H -5.192646 1.468507 -0.320052 NMA-30water-NPT-pos-1_01792 FINAL SINGLE POINT ENERGY -248.235860740869 Magnitude (Debye) : 4.03969 C -0.723975 0.981755 -0.593921 H -0.622008 0.557376 0.423628 H -0.575945 2.025575 -0.624053 H 0.025743 0.556548 -1.185886 C -2.118332 0.632847 -1.085541 O -2.309559 -0.139976 -2.038431 N -3.133467 1.158143 -0.369340 H -2.968990 1.887449 0.333487 C -4.454893 0.990009 -0.967078 H -4.474897 1.489690 -1.938788 H -4.655722 -0.081044 -1.054438 H -5.189904 1.505935 -0.337370 NMA-30water-NPT-pos-1_01793 FINAL SINGLE POINT ENERGY -248.234757296854 Magnitude (Debye) : 4.11198 C -0.723715 0.983960 -0.584032 H -0.620921 0.568100 0.425164 H -0.588921 2.012167 -0.626068 H 0.031346 0.556472 -1.197619 C -2.121409 0.635185 -1.096424 O -2.303204 -0.148719 -2.040690 N -3.126080 1.151592 -0.384256 H -2.995058 1.860011 0.337049 C -4.456596 0.992335 -0.972906 H -4.488645 1.473180 -1.943374 H -4.670881 -0.091994 -1.045918 H -5.185772 1.539203 -0.354573 NMA-30water-NPT-pos-1_01794 FINAL SINGLE POINT ENERGY -248.233536733788 Magnitude (Debye) : 4.18623 C -0.724366 0.984703 -0.573885 H -0.619994 0.582640 0.426143 H -0.600064 2.016493 -0.623919 H 0.042753 0.550383 -1.214826 C -2.124072 0.637532 -1.106625 O -2.296811 -0.157428 -2.042879 N -3.118745 1.145114 -0.399480 H -3.020171 1.830548 0.337808 C -4.458537 0.994734 -0.978133 H -4.500780 1.455174 -1.950474 H -4.687417 -0.096969 -1.037255 H -5.179285 1.566840 -0.371606 NMA-30water-NPT-pos-1_01795 FINAL SINGLE POINT ENERGY -248.231977574733 Magnitude (Debye) : 4.25964 C -0.725559 0.983936 -0.564366 H -0.618946 0.598989 0.429665 H -0.609077 2.037437 -0.617944 H 0.054041 0.542153 -1.231491 C -2.125889 0.639717 -1.116056 O -2.290395 -0.166105 -2.045121 N -3.112009 1.138780 -0.415007 H -3.042412 1.801191 0.337790 C -4.460770 0.996916 -0.982676 H -4.510567 1.436594 -1.962142 H -4.704960 -0.093558 -1.028064 H -5.170208 1.588221 -0.387936 NMA-30water-NPT-pos-1_01796 FINAL SINGLE POINT ENERGY -248.229798442566 Magnitude (Debye) : 4.32905 C -0.726926 0.982211 -0.556274 H -0.617513 0.615239 0.438562 H -0.616388 2.066757 -0.608354 H 0.060316 0.535283 -1.242293 C -2.126431 0.641533 -1.124688 O -2.283948 -0.174733 -2.047506 N -3.106375 1.132687 -0.430782 H -3.060168 1.773677 0.338800 C -4.463238 0.998737 -0.986612 H -4.517428 1.417820 -1.978872 H -4.723311 -0.081522 -1.018119 H -5.159079 1.603716 -0.402612 NMA-30water-NPT-pos-1_01797 FINAL SINGLE POINT ENERGY -248.227627413691 Magnitude (Debye) : 4.39052 C -0.728218 0.980269 -0.550087 H -0.615662 0.630189 0.453912 H -0.622578 2.094263 -0.595389 H 0.058845 0.532094 -1.243775 C -2.125311 0.642742 -1.132550 O -2.277443 -0.183277 -2.050083 N -3.102261 1.126983 -0.446651 H -3.072223 1.748725 0.341601 C -4.465773 1.000211 -0.990180 H -4.520921 1.398651 -1.999297 H -4.742522 -0.062815 -1.007302 H -5.147039 1.614617 -0.414444 NMA-30water-NPT-pos-1_01798 FINAL SINGLE POINT ENERGY -248.226352833817 Magnitude (Debye) : 4.44016 C -0.729336 0.978696 -0.545843 H -0.613732 0.643579 0.474159 H -0.628047 2.111936 -0.579535 H 0.049233 0.533515 -1.234656 C -2.122225 0.643090 -1.139705 O -2.270833 -0.191686 -2.052855 N -3.099960 1.121863 -0.462358 H -3.077761 1.725933 0.345598 C -4.468132 1.001486 -0.993724 H -4.520778 1.378592 -2.020700 H -4.762944 -0.041244 -0.995546 H -5.135487 1.622842 -0.422304 NMA-30water-NPT-pos-1_01799 FINAL SINGLE POINT ENERGY -248.226367961661 Magnitude (Debye) : 4.47452 C -0.730341 0.977849 -0.543173 H -0.612401 0.655782 0.495625 H -0.632970 2.115383 -0.561569 H 0.033413 0.539052 -1.215912 C -2.117016 0.642344 -1.146227 O -2.264065 -0.199900 -2.055801 N -3.099629 1.117522 -0.477606 H -3.076388 1.704258 0.349237 C -4.470068 1.002789 -0.997581 H -4.516999 1.357259 -2.040034 H -4.785156 -0.021582 -0.982766 H -5.125614 1.630412 -0.425525 NMA-30water-NPT-pos-1_01800 FINAL SINGLE POINT ENERGY -248.227371716702 Magnitude (Debye) : 4.49150 C -0.731468 0.977900 -0.541441 H -0.612513 0.667235 0.514039 H -0.637350 2.103987 -0.542507 H 0.015638 0.546780 -1.190779 C -2.109727 0.640324 -1.152171 O -2.257097 -0.207857 -2.058895 N -3.101277 1.114100 -0.492143 H -3.068173 1.682697 0.350832 C -4.471447 1.004335 -1.001984 H -4.509927 1.334656 -2.054913 H -4.809660 -0.007984 -0.968834 H -5.117956 1.638842 -0.424289 NMA-30water-NPT-pos-1_01801 FINAL SINGLE POINT ENERGY -248.228615146010 Magnitude (Debye) : 4.49093 C -0.733117 0.978868 -0.539907 H -0.614878 0.677996 0.526018 H -0.641042 2.080849 -0.523468 H 0.002089 0.553549 -1.164350 C -2.100623 0.636932 -1.157555 O -2.249901 -0.215503 -2.062127 N -3.104762 1.111642 -0.505828 H -3.053668 1.660770 0.349296 C -4.472321 1.006204 -1.006993 H -4.500247 1.311255 -2.064271 H -4.836350 -0.002218 -0.953632 H -5.112177 1.648732 -0.419798 NMA-30water-NPT-pos-1_01802 FINAL SINGLE POINT ENERGY -248.229518789471 Magnitude (Debye) : 4.47427 C -0.735728 0.980556 -0.537935 H -0.620124 0.687577 0.529948 H -0.643737 2.052665 -0.505518 H -0.000771 0.555903 -1.142039 C -2.090156 0.632156 -1.162352 O -2.242455 -0.222798 -2.065499 N -3.109779 1.110085 -0.518653 H -3.033858 1.638688 0.344531 C -4.472927 1.008282 -1.012467 H -4.488909 1.287923 -2.068629 H -4.864124 -0.002906 -0.937196 H -5.107242 1.659768 -0.414092 NMA-30water-NPT-pos-1_01803 FINAL SINGLE POINT ENERGY -248.230076048888 Magnitude (Debye) : 4.44530 C -0.739529 0.982448 -0.535253 H -0.628605 0.694961 0.526273 H -0.644939 2.028879 -0.489516 H 0.010640 0.551934 -1.126880 C -2.078906 0.626055 -1.166507 O -2.234733 -0.229713 -2.069019 N -3.115881 1.109280 -0.530712 H -3.010064 1.617221 0.337383 C -4.473613 1.010299 -1.018098 H -4.477009 1.265751 -2.069973 H -4.891032 -0.006429 -0.919839 H -5.101886 1.671117 -0.409574 NMA-30water-NPT-pos-1_01804 FINAL SINGLE POINT ENERGY -248.230370618482 Magnitude (Debye) : 4.40821 C -0.744328 0.983807 -0.532087 H -0.640357 0.698780 0.517370 H -0.644096 2.018820 -0.476066 H 0.034562 0.542743 -1.117737 C -2.067506 0.618738 -1.169969 O -2.226709 -0.236232 -2.072693 N -3.122527 1.109030 -0.542149 H -2.983825 1.597377 0.329219 C -4.474725 1.011945 -1.023495 H -4.465658 1.245812 -2.071197 H -4.914869 -0.008681 -0.902127 H -5.095120 1.681959 -0.408449 NMA-30water-NPT-pos-1_01805 FINAL SINGLE POINT ENERGY -248.230507032760 Magnitude (Debye) : 4.36601 C -0.749564 0.984099 -0.529001 H -0.655130 0.697618 0.507019 H -0.640994 2.026806 -0.465673 H 0.064943 0.531812 -1.110545 C -2.056574 0.610334 -1.172722 O -2.218349 -0.242350 -2.076512 N -3.129123 1.109139 -0.553085 H -2.956833 1.580005 0.321272 C -4.476518 1.012963 -1.028310 H -4.455849 1.228889 -2.075082 H -4.933781 -0.006496 -0.884751 H -5.086578 1.691908 -0.412283 NMA-30water-NPT-pos-1_01806 FINAL SINGLE POINT ENERGY -248.230176437926 Magnitude (Debye) : 4.31995 C -0.754538 0.983367 -0.526572 H -0.672490 0.690423 0.499344 H -0.636170 2.049187 -0.458894 H 0.094697 0.523057 -1.101005 C -2.046657 0.600978 -1.174804 O -2.209612 -0.248072 -2.080446 N -3.135065 1.109446 -0.563567 H -2.930895 1.565506 0.314086 C -4.479083 1.013204 -1.032355 H -4.448379 1.215254 -2.083117 H -4.946654 0.001640 -0.868359 H -5.076629 1.701244 -0.421760 NMA-30water-NPT-pos-1_01807 FINAL SINGLE POINT ENERGY -248.229372237818 Magnitude (Debye) : 4.27126 C -0.758610 0.982100 -0.525140 H -0.691980 0.676951 0.497280 H -0.630819 2.076896 -0.456188 H 0.118129 0.519386 -1.086248 C -2.038197 0.590802 -1.176296 O -2.200452 -0.253409 -2.084440 N -3.139775 1.109832 -0.573565 H -2.907874 1.553810 0.307377 C -4.482330 1.012634 -1.035674 H -4.443816 1.204613 -2.094811 H -4.953291 0.015393 -0.853405 H -5.066301 1.710931 -0.436651 NMA-30water-NPT-pos-1_01808 FINAL SINGLE POINT ENERGY -248.228813880913 Magnitude (Debye) : 4.22271 C -0.761323 0.980853 -0.524709 H -0.713229 0.658066 0.501251 H -0.626339 2.100396 -0.457625 H 0.131876 0.522211 -1.065221 C -2.031518 0.579939 -1.177311 O -2.190828 -0.258386 -2.088439 N -3.142758 1.110219 -0.583000 H -2.889519 1.544605 0.300395 C -4.486021 1.011345 -1.038514 H -4.442525 1.196249 -2.107980 H -4.954490 0.032657 -0.840020 H -5.057042 1.722417 -0.456010 NMA-30water-NPT-pos-1_01809 FINAL SINGLE POINT ENERGY -248.229104812590 Magnitude (Debye) : 4.17820 C -0.762476 0.980001 -0.524968 H -0.735920 0.635698 0.509022 H -0.623935 2.112778 -0.462786 H 0.135135 0.531426 -1.038570 C -2.026836 0.568543 -1.177966 O -2.180735 -0.263045 -2.092410 N -3.143672 1.110548 -0.591810 H -2.877229 1.537646 0.292497 C -4.489844 1.009557 -1.041229 H -4.444672 1.189255 -2.119784 H -4.951998 0.049883 -0.827940 H -5.050325 1.737184 -0.478573 NMA-30water-NPT-pos-1_01810 FINAL SINGLE POINT ENERGY -248.230382408768 Magnitude (Debye) : 4.14188 C -0.762174 0.979706 -0.525412 H -0.759659 0.612418 0.516883 H -0.624462 2.110691 -0.470845 H 0.129778 0.545462 -1.008465 C -2.024258 0.556795 -1.178355 O -2.170204 -0.267443 -2.096366 N -3.142371 1.110774 -0.599989 H -2.871807 1.532968 0.283616 C -4.493508 1.007599 -1.044150 H -4.450209 1.182745 -2.127855 H -4.948175 0.062868 -0.816528 H -5.047146 1.756074 -0.503268 NMA-30water-NPT-pos-1_01811 FINAL SINGLE POINT ENERGY -248.232033328597 Magnitude (Debye) : 4.11781 C -0.760842 0.979944 -0.525484 H -0.783876 0.590837 0.521239 H -0.628372 2.094452 -0.480696 H 0.120376 0.561372 -0.978382 C -2.023774 0.544915 -1.178529 O -2.159311 -0.271659 -2.100367 N -3.138913 1.110850 -0.607604 H -2.873326 1.530924 0.274406 C -4.496818 1.005832 -1.047469 H -4.458858 1.175959 -2.131059 H -4.945300 0.068158 -0.805014 H -5.047633 1.778696 -0.529564 NMA-30water-NPT-pos-1_01812 FINAL SINGLE POINT ENERGY -248.233151517136 Magnitude (Debye) : 4.10987 C -0.759174 0.980503 -0.524699 H -0.807825 0.573111 0.519738 H -0.635686 2.068097 -0.491088 H 0.113556 0.575222 -0.952557 C -2.025252 0.533140 -1.178498 O -2.148162 -0.275778 -2.104502 N -3.133534 1.110732 -0.614776 H -2.881162 1.532045 0.266033 C -4.499717 1.004521 -1.051180 H -4.470120 1.168307 -2.129818 H -4.944707 0.064648 -0.792911 H -5.051008 1.803285 -0.557451 NMA-30water-NPT-pos-1_01813 FINAL SINGLE POINT ENERGY -248.233316511840 Magnitude (Debye) : 4.12139 C -0.757926 0.980917 -0.522770 H -0.830646 0.560619 0.511781 H -0.645977 2.039276 -0.500794 H 0.115753 0.583246 -0.934721 C -2.028434 0.521701 -1.178248 O -2.136879 -0.279885 -2.108866 N -3.126609 1.110386 -0.621638 H -2.894186 1.536771 0.259651 C -4.502277 1.003734 -1.055084 H -4.483312 1.159343 -2.126039 H -4.946344 0.054304 -0.780356 H -5.055916 1.827164 -0.587073 NMA-30water-NPT-pos-1_01814 FINAL SINGLE POINT ENERGY -248.232830249966 Magnitude (Debye) : 4.15400 C -0.757577 0.980438 -0.519724 H -0.851458 0.553793 0.498642 H -0.658461 2.017961 -0.508850 H 0.129594 0.583598 -0.926416 C -2.032950 0.510783 -1.177780 O -2.125586 -0.284042 -2.113537 N -3.118596 1.109816 -0.628272 H -2.911032 1.545121 0.255731 C -4.504614 1.003341 -1.058861 H -4.497625 1.148712 -2.122617 H -4.949076 0.041317 -0.768059 H -5.060916 1.847555 -0.618313 NMA-30water-NPT-pos-1_01815 FINAL SINGLE POINT ENERGY -248.232261859425 Magnitude (Debye) : 4.20605 C -0.758109 0.978281 -0.515933 H -0.869457 0.552069 0.483367 H -0.672335 2.012571 -0.514767 H 0.151934 0.577302 -0.926265 C -2.038334 0.500503 -1.177136 O -2.114388 -0.288286 -2.118539 N -3.109984 1.109077 -0.634667 H -2.930268 1.556470 0.253621 C -4.506779 1.003102 -1.062200 H -4.512165 1.136044 -2.122486 H -4.951405 0.030381 -0.756939 H -5.064866 1.862345 -0.650551 NMA-30water-NPT-pos-1_01816 FINAL SINGLE POINT ENERGY -248.231410088141 Magnitude (Debye) : 4.27131 C -0.759113 0.974123 -0.511991 H -0.884023 0.554027 0.470387 H -0.687176 2.024733 -0.518512 H 0.175839 0.567370 -0.931037 C -2.044057 0.490895 -1.176408 O -2.103360 -0.292620 -2.123835 N -3.101261 1.108275 -0.640722 H -2.950419 1.569594 0.251649 C -4.508692 1.002751 -1.064927 H -4.525969 1.120861 -2.127431 H -4.952094 0.025218 -0.747720 H -5.067163 1.870584 -0.682656 NMA-30water-NPT-pos-1_01817 FINAL SINGLE POINT ENERGY -248.229621577113 Magnitude (Debye) : 4.33962 C -0.760092 0.968319 -0.508526 H -0.894759 0.557855 0.464490 H -0.702914 2.047975 -0.520253 H 0.194167 0.557129 -0.937294 C -2.049563 0.481924 -1.175732 O -2.092553 -0.297022 -2.129330 N -3.092908 1.107542 -0.646293 H -2.969932 1.583013 0.247785 C -4.510154 1.002061 -1.067094 H -4.538034 1.102588 -2.137261 H -4.950528 0.027770 -0.740667 H -5.067846 1.872688 -0.713139 NMA-30water-NPT-pos-1_01818 FINAL SINGLE POINT ENERGY -248.227345426991 Magnitude (Debye) : 4.40073 C -0.760699 0.961583 -0.506002 H -0.901371 0.562122 0.469052 H -0.719421 2.072078 -0.520173 H 0.201862 0.549117 -0.942414 C -2.054333 0.473507 -1.175273 O -2.082018 -0.301453 -2.134906 N -3.085397 1.107015 -0.651263 H -2.987209 1.595456 0.240465 C -4.510906 1.000877 -1.068981 H -4.547371 1.080703 -2.149888 H -4.946880 0.037913 -0.735462 H -5.067559 1.870330 -0.740417 NMA-30water-NPT-pos-1_01819 FINAL SINGLE POINT ENERGY -248.225789315299 Magnitude (Debye) : 4.44677 C -0.760850 0.954560 -0.504550 H -0.903468 0.566465 0.484287 H -0.736277 2.087985 -0.518472 H 0.196707 0.544685 -0.944948 C -2.057931 0.465548 -1.175195 O -2.071818 -0.305861 -2.140458 N -3.079176 1.106796 -0.655604 H -3.000731 1.606238 0.229205 C -4.510696 0.999149 -1.071003 H -4.553098 1.054946 -2.162247 H -4.942126 0.053497 -0.731150 H -5.067335 1.865986 -0.763131 NMA-30water-NPT-pos-1_01820 FINAL SINGLE POINT ENERGY -248.225593987654 Magnitude (Debye) : 4.47427 C -0.760729 0.947652 -0.503936 H -0.900517 0.571603 0.506915 H -0.752831 2.090038 -0.515424 H 0.179442 0.543913 -0.944713 C -2.060043 0.457961 -1.175625 O -2.062031 -0.310197 -2.145908 N -3.074622 1.106925 -0.659396 H -3.009199 1.615442 0.214827 C -4.509315 0.996947 -1.073591 H -4.554559 1.025452 -2.171457 H -4.937898 0.070745 -0.726208 H -5.068158 1.862155 -0.780464 NMA-30water-NPT-pos-1_01821 FINAL SINGLE POINT ENERGY -248.226509187050 Magnitude (Debye) : 4.48404 C -0.760750 0.941036 -0.503661 H -0.892052 0.578624 0.531605 H -0.768358 2.076357 -0.511406 H 0.153736 0.545607 -0.942860 C -2.060492 0.450698 -1.176637 O -2.052740 -0.314410 -2.151200 N -3.072002 1.107365 -0.662820 H -3.011674 1.623854 0.199245 C -4.506647 0.994454 -1.077063 H -4.551420 0.992744 -2.175729 H -4.936054 0.085258 -0.718825 H -5.070454 1.860469 -0.792388 NMA-30water-NPT-pos-1_01822 FINAL SINGLE POINT ENERGY -248.227888842702 Magnitude (Debye) : 4.47958 C -0.761486 0.934720 -0.503129 H -0.877958 0.588218 0.552994 H -0.782215 2.048782 -0.506899 H 0.125876 0.547401 -0.941828 C -2.059243 0.443750 -1.178243 O -2.044018 -0.318455 -2.156296 N -3.071428 1.108008 -0.666112 H -3.007663 1.632617 0.184817 C -4.502707 0.991871 -1.081528 H -4.543735 0.957612 -2.174832 H -4.937958 0.093668 -0.707488 H -5.073794 1.861126 -0.799719 NMA-30water-NPT-pos-1_01823 FINAL SINGLE POINT ENERGY -248.229193017352 Magnitude (Debye) : 4.46461 C -0.763531 0.928531 -0.501796 H -0.858597 0.600261 0.567162 H -0.793947 2.012880 -0.502467 H 0.103402 0.546303 -0.944805 C -2.056395 0.437142 -1.180401 O -2.035920 -0.322286 -2.161157 N -3.072851 1.108717 -0.669482 H -2.997155 1.642636 0.173351 C -4.497669 0.989287 -1.086831 H -4.531936 0.920916 -2.170147 H -4.943734 0.095210 -0.691672 H -5.076991 1.862992 -0.803947 NMA-30water-NPT-pos-1_01824 FINAL SINGLE POINT ENERGY -248.230238668500 Magnitude (Debye) : 4.44127 C -0.767236 0.922035 -0.499340 H -0.834782 0.613772 0.572357 H -0.803355 1.977586 -0.498733 H 0.092082 0.540011 -0.954313 C -2.052156 0.430917 -1.183027 O -2.028466 -0.325860 -2.165733 N -3.076051 1.109367 -0.673042 H -2.980644 1.653987 0.165211 C -4.491819 0.986615 -1.092574 H -4.516751 0.883410 -2.164269 H -4.952040 0.092015 -0.672165 H -5.078531 1.864251 -0.806924 NMA-30water-NPT-pos-1_01825 FINAL SINGLE POINT ENERGY -248.231162831701 Magnitude (Debye) : 4.40977 C -0.772460 0.914558 -0.495824 H -0.807638 0.627057 0.569260 H -0.810425 1.953208 -0.496355 H 0.092705 0.528411 -0.970490 C -2.046807 0.425126 -1.186004 O -2.021634 -0.329139 -2.169954 N -3.080646 1.109875 -0.676775 H -2.959154 1.665705 0.159091 C -4.485468 0.983625 -1.098239 H -4.499061 0.845631 -2.160130 H -4.960602 0.087850 -0.650734 H -5.077078 1.863229 -0.810518 NMA-30water-NPT-pos-1_01826 FINAL SINGLE POINT ENERGY -248.231987689006 Magnitude (Debye) : 4.36903 C -0.778597 0.905535 -0.491709 H -0.778413 0.637994 0.560889 H -0.815120 1.946769 -0.495999 H 0.100906 0.513765 -0.990780 C -2.040679 0.419823 -1.189196 O -2.015373 -0.332096 -2.173741 N -3.086121 1.110191 -0.680574 H -2.934213 1.676162 0.152669 C -4.478873 0.980042 -1.103365 H -4.479774 0.807972 -2.159814 H -4.967053 0.086408 -0.629446 H -5.071877 1.859031 -0.816352 NMA-30water-NPT-pos-1_01827 FINAL SINGLE POINT ENERGY -248.232175550963 Magnitude (Debye) : 4.31792 C -0.784869 0.894985 -0.487701 H -0.748276 0.644462 0.551946 H -0.817196 1.957409 -0.498199 H 0.110190 0.499375 -1.011382 C -2.034148 0.415072 -1.192471 O -2.009624 -0.334723 -2.177034 N -3.091893 1.110275 -0.684321 H -2.907738 1.683769 0.143672 C -4.472226 0.975600 -1.107707 H -4.459774 0.770873 -2.163612 H -4.969625 0.090163 -0.610080 H -5.063005 1.851902 -0.825635 NMA-30water-NPT-pos-1_01828 FINAL SINGLE POINT ENERGY -248.231152788536 Magnitude (Debye) : 4.25761 C -0.790595 0.883530 -0.484503 H -0.718177 0.644855 0.547263 H -0.816338 1.977059 -0.503132 H 0.114939 0.488116 -1.028900 C -2.027621 0.410940 -1.195716 O -2.004344 -0.337032 -2.179815 N -3.097386 1.110071 -0.687948 H -2.881786 1.687612 0.130756 C -4.465670 0.970076 -1.111284 H -4.439936 0.734994 -2.169938 H -4.967487 0.099933 -0.593764 H -5.051403 1.843261 -0.839111 NMA-30water-NPT-pos-1_01829 FINAL SINGLE POINT ENERGY -248.229458610292 Magnitude (Debye) : 4.19308 C -0.795279 0.871999 -0.482580 H -0.688931 0.638553 0.549591 H -0.812439 1.995530 -0.510488 H 0.111791 0.481713 -1.041183 C -2.021516 0.407490 -1.198841 O -1.999515 -0.339052 -2.182111 N -3.102073 1.109490 -0.691472 H -2.858243 1.687795 0.113968 C -4.459301 0.963312 -1.114329 H -4.421119 0.701171 -2.176148 H -4.960849 0.114869 -0.580781 H -5.038656 1.835390 -0.857122 NMA-30water-NPT-pos-1_01830 FINAL SINGLE POINT ENERGY -248.228091262103 Magnitude (Debye) : 4.13189 C -0.798600 0.861073 -0.482001 H -0.661515 0.626064 0.558104 H -0.805709 2.004644 -0.519541 H 0.099913 0.480588 -1.047556 C -2.016229 0.404772 -1.201775 O -1.995133 -0.340825 -2.183984 N -3.105510 1.108408 -0.694992 H -2.838527 1.685470 0.094760 C -4.453176 0.955270 -1.117176 H -4.404134 0.670199 -2.179677 H -4.950919 0.132669 -0.570489 H -5.026512 1.830748 -0.879782 NMA-30water-NPT-pos-1_01831 FINAL SINGLE POINT ENERGY -248.227509765064 Magnitude (Debye) : 4.08208 C -0.800400 0.851177 -0.482469 H -0.637256 0.608718 0.568961 H -0.796623 1.999714 -0.529328 H 0.080940 0.483909 -1.048845 C -2.012097 0.402811 -1.204463 O -1.991206 -0.342394 -2.185510 N -3.107354 1.106678 -0.698663 H -2.823438 1.682592 0.075620 C -4.447326 0.946079 -1.120154 H -4.389681 0.642556 -2.178936 H -4.939717 0.150026 -0.561380 H -5.016249 1.831023 -0.907187 NMA-30water-NPT-pos-1_01832 FINAL SINGLE POINT ENERGY -248.227523751561 Magnitude (Debye) : 4.05047 C -0.800701 0.842506 -0.483482 H -0.617681 0.588141 0.577344 H -0.785816 1.979704 -0.538820 H 0.058823 0.489691 -1.047355 C -2.009379 0.401603 -1.206865 O -1.987741 -0.343800 -2.186763 N -3.107370 1.104157 -0.702651 H -2.813217 1.681349 0.059326 C -4.441793 0.936056 -1.123507 H -4.378285 0.618197 -2.173756 H -4.929673 0.163430 -0.551427 H -5.008177 1.836308 -0.939508 NMA-30water-NPT-pos-1_01833 FINAL SINGLE POINT ENERGY -248.227895198404 Magnitude (Debye) : 4.04164 C -0.799708 0.835026 -0.484496 H -0.604142 0.565806 0.579351 H -0.773971 1.947209 -0.547042 H 0.039275 0.495067 -1.046594 C -2.008220 0.401112 -1.208952 O -1.984738 -0.345074 -2.187800 N -3.105415 1.100764 -0.707057 H -2.807844 1.683366 0.047923 C -4.436652 0.925625 -1.127322 H -4.370227 0.596447 -2.165417 H -4.922894 0.170343 -0.538830 H -5.001562 1.844905 -0.976840 NMA-30water-NPT-pos-1_01834 FINAL SINGLE POINT ENERGY -248.228367089320 Magnitude (Debye) : 4.05696 C -0.797718 0.828439 -0.485082 H -0.597494 0.542762 0.573014 H -0.761680 1.908500 -0.553199 H 0.028203 0.496952 -1.050326 C -2.008631 0.401274 -1.210702 O -1.982180 -0.346244 -2.188648 N -3.101425 1.096510 -0.711864 H -2.807372 1.688995 0.041884 C -4.432005 0.915181 -1.131496 H -4.365510 0.576035 -2.156313 H -4.920376 0.170299 -0.522934 H -4.995008 1.853892 -1.018926 NMA-30water-NPT-pos-1_01835 FINAL SINGLE POINT ENERGY -248.228762904302 Magnitude (Debye) : 4.09415 C -0.794947 0.822130 -0.485088 H -0.597901 0.519480 0.558624 H -0.749276 1.873025 -0.556799 H 0.029085 0.493179 -1.060838 C -2.010473 0.401996 -1.212106 O -1.980036 -0.347331 -2.189301 N -3.095421 1.091513 -0.716930 H -2.812014 1.697157 0.039962 C -4.427960 0.904970 -1.135767 H -4.363873 0.555299 -2.149250 H -4.921671 0.165150 -0.504696 H -4.987048 1.860121 -1.064947 NMA-30water-NPT-pos-1_01836 FINAL SINGLE POINT ENERGY -248.229378135519 Magnitude (Debye) : 4.14784 C -0.791381 0.815310 -0.484763 H -0.604794 0.495774 0.538708 H -0.736729 1.850974 -0.557648 H 0.040992 0.483432 -1.077492 C -2.013472 0.403164 -1.213187 O -1.978282 -0.348355 -2.189750 N -3.087562 1.085979 -0.722036 H -2.821898 1.705834 0.039857 C -4.424607 0.895070 -1.139842 H -4.364883 0.532582 -2.146413 H -4.925292 0.158239 -0.486306 H -4.976657 1.861130 -1.113542 NMA-30water-NPT-pos-1_01837 FINAL SINGLE POINT ENERGY -248.230424936752 Magnitude (Debye) : 4.21057 C -0.786812 0.807445 -0.484728 H -0.616970 0.470845 0.517653 H -0.723806 1.848243 -0.555580 H 0.059244 0.469158 -1.097028 C -2.017241 0.404647 -1.214017 O -1.976922 -0.349343 -2.190003 N -3.078199 1.080153 -0.726963 H -2.836732 1.712886 0.039202 C -4.421988 0.885419 -1.143554 H -4.368042 0.506700 -2.148372 H -4.929478 0.153116 -0.470281 H -4.963535 1.855728 -1.163002 NMA-30water-NPT-pos-1_01838 FINAL SINGLE POINT ENERGY -248.231185013321 Magnitude (Debye) : 4.27426 C -0.780986 0.798646 -0.485775 H -0.632907 0.443566 0.500627 H -0.710443 1.862386 -0.550138 H 0.077977 0.452635 -1.115255 C -2.021300 0.406299 -1.214719 O -1.975987 -0.350324 -2.190092 N -3.067874 1.074283 -0.731542 H -2.855616 1.716758 0.036371 C -4.420067 0.875851 -1.146952 H -4.372823 0.477239 -2.153705 H -4.932819 0.152555 -0.458624 H -4.948164 1.844201 -1.211552 NMA-30water-NPT-pos-1_01839 FINAL SINGLE POINT ENERGY -248.230948237045 Magnitude (Debye) : 4.33188 C -0.773715 0.789546 -0.488555 H -0.651224 0.413145 0.491547 H -0.696891 1.884383 -0.540686 H 0.092335 0.436040 -1.128599 C -2.025098 0.407960 -1.215456 O -1.975526 -0.351329 -2.190064 N -3.057266 1.068580 -0.735673 H -2.877082 1.716873 0.030907 C -4.418714 0.866141 -1.150274 H -4.378661 0.444518 -2.159536 H -4.934590 0.158050 -0.452306 H -4.931664 1.828202 -1.257644 NMA-30water-NPT-pos-1_01840 FINAL SINGLE POINT ENERGY -248.229987947344 Magnitude (Debye) : 4.37868 C -0.764939 0.780830 -0.493301 H -0.671023 0.379921 0.490961 H -0.683520 1.903938 -0.526829 H 0.099488 0.420931 -1.134878 C -2.028042 0.409456 -1.216409 O -1.975591 -0.352386 -2.189976 N -3.047117 1.063198 -0.739330 H -2.899300 1.713735 0.023582 C -4.417709 0.856068 -1.153858 H -4.384948 0.409293 -2.162636 H -4.934886 0.169682 -0.451014 H -4.915525 1.810335 -1.300164 NMA-30water-NPT-pos-1_01841 FINAL SINGLE POINT ENERGY -248.228981325839 Magnitude (Debye) : 4.41246 C -0.754764 0.772929 -0.499747 H -0.691786 0.345665 0.495607 H -0.670601 1.913172 -0.508642 H 0.098909 0.408028 -1.133560 C -2.029553 0.410614 -1.217755 O -1.976223 -0.353525 -2.189889 N -3.038152 1.058236 -0.742542 H -2.920373 1.708709 0.016114 C -4.416777 0.845492 -1.158062 H -4.391068 0.372395 -2.160459 H -4.934649 0.186195 -0.453091 H -4.901206 1.793431 -1.338518 NMA-30water-NPT-pos-1_01842 FINAL SINGLE POINT ENERGY -248.228421619887 Magnitude (Debye) : 4.43289 C -0.743493 0.765982 -0.507271 H -0.713003 0.312993 0.500156 H -0.658218 1.907754 -0.486640 H 0.092409 0.397102 -1.125841 C -2.029121 0.411294 -1.219639 O -1.977441 -0.354775 -2.189858 N -3.030985 1.053738 -0.745365 H -2.938634 1.703503 0.010554 C -4.415621 0.834421 -1.163197 H -4.396435 0.334448 -2.151770 H -4.935531 0.205337 -0.455723 H -4.889688 1.779655 -1.372537 NMA-30water-NPT-pos-1_01843 FINAL SINGLE POINT ENERGY -248.228629033423 Magnitude (Debye) : 4.43990 C -0.731635 0.759915 -0.515100 H -0.733924 0.284397 0.499549 H -0.646242 1.886959 -0.461624 H 0.084015 0.386934 -1.114574 C -2.026364 0.411419 -1.222140 O -1.979230 -0.356178 -2.189928 N -3.026039 1.049718 -0.747837 H -2.952835 1.699436 0.008438 C -4.413965 0.823024 -1.169466 H -4.400525 0.295691 -2.136839 H -4.939440 0.224565 -0.455564 H -4.881161 1.769785 -1.402269 NMA-30water-NPT-pos-1_01844 FINAL SINGLE POINT ENERGY -248.229645500916 Magnitude (Debye) : 4.43182 C -0.719843 0.754492 -0.522499 H -0.753597 0.261506 0.490507 H -0.634316 1.853626 -0.434466 H 0.079281 0.375501 -1.103786 C -2.021075 0.411008 -1.225253 O -1.981535 -0.357785 -2.190129 N -3.023496 1.046173 -0.749949 H -2.962229 1.696839 0.010090 C -4.411615 0.811565 -1.176893 H -4.402907 0.255901 -2.117309 H -4.947741 0.242083 -0.449906 H -4.875021 1.763051 -1.427821 NMA-30water-NPT-pos-1_01845 FINAL SINGLE POINT ENERGY -248.231246563668 Magnitude (Debye) : 4.40616 C -0.708751 0.749284 -0.528945 H -0.771034 0.244709 0.472123 H -0.621828 1.814151 -0.405848 H 0.083502 0.360724 -1.097363 C -2.013268 0.410182 -1.228902 O -1.984286 -0.359659 -2.190492 N -3.023311 1.043092 -0.751654 H -2.966554 1.694975 0.014510 C -4.408542 0.800299 -1.185256 H -4.403302 0.214460 -2.095733 H -4.960430 0.257697 -0.437942 H -4.870207 1.757600 -1.449367 NMA-30water-NPT-pos-1_01846 FINAL SINGLE POINT ENERGY -248.232968234652 Magnitude (Debye) : 4.36148 C -0.698748 0.743649 -0.534324 H -0.785411 0.233004 0.445954 H -0.607912 1.777747 -0.376008 H 0.099079 0.341769 -1.097173 C -2.003182 0.409152 -1.232969 O -1.987418 -0.361867 -2.191061 N -3.025250 1.040438 -0.752909 H -2.966000 1.692509 0.019901 C -4.404916 0.789394 -1.194122 H -4.401633 0.170655 -2.074771 H -4.975902 0.272772 -0.421225 H -4.865639 1.751270 -1.467290 NMA-30water-NPT-pos-1_01847 FINAL SINGLE POINT ENERGY -248.234499548137 Magnitude (Debye) : 4.29991 C -0.689833 0.736893 -0.538993 H -0.796221 0.224020 0.415852 H -0.591607 1.753592 -0.344815 H 0.124047 0.319947 -1.102073 C -1.991256 0.408188 -1.237325 O -1.990881 -0.364475 -2.191892 N -3.028941 1.038128 -0.753714 H -2.961160 1.688183 0.024456 C -4.401046 0.778907 -1.202978 H -4.398023 0.124206 -2.056212 H -4.991543 0.289312 -0.402935 H -4.860554 1.742289 -1.482320 NMA-30water-NPT-pos-1_01848 FINAL SINGLE POINT ENERGY -248.235651074545 Magnitude (Debye) : 4.22703 C -0.681666 0.728686 -0.543587 H -0.803363 0.214367 0.387347 H -0.572311 1.745932 -0.312525 H 0.153322 0.298211 -1.108883 C -1.978059 0.407570 -1.241862 O -1.994629 -0.367525 -2.193036 N -3.033904 1.036019 -0.754140 H -2.952940 1.681342 0.027006 C -4.397267 0.768776 -1.211386 H -4.392740 0.075813 -2.040298 H -5.004668 0.308928 -0.386585 H -4.854663 1.729724 -1.495594 NMA-30water-NPT-pos-1_01849 FINAL SINGLE POINT ENERGY -248.235892918927 Magnitude (Debye) : 4.15087 C -0.673748 0.719332 -0.548667 H -0.807058 0.200539 0.366144 H -0.550248 1.751275 -0.280703 H 0.181282 0.279793 -1.114215 C -1.964227 0.407548 -1.246504 O -1.998614 -0.371032 -2.194523 N -3.039589 1.033916 -0.754326 H -2.942438 1.672154 0.027326 C -4.393845 0.758839 -1.219065 H -4.386142 0.027297 -2.025788 H -5.013258 0.332273 -0.374972 H -4.848160 1.713656 -1.508628 NMA-30water-NPT-pos-1_01850 FINAL SINGLE POINT ENERGY -248.235199777651 Magnitude (Debye) : 4.08173 C -0.665613 0.709518 -0.554440 H -0.807538 0.180355 0.355757 H -0.526462 1.761105 -0.252075 H 0.203613 0.267112 -1.115710 C -1.950407 0.408303 -1.251213 O -2.002776 -0.374979 -2.196349 N -3.045422 1.031596 -0.754458 H -2.930805 1.661535 0.026099 C -4.390943 0.748874 -1.225882 H -4.378633 -0.018838 -2.010711 H -5.016338 0.358961 -0.369589 H -4.841624 1.695092 -1.523211 NMA-30water-NPT-pos-1_01851 FINAL SINGLE POINT ENERGY -248.234121116125 Magnitude (Debye) : 4.02910 C -0.656948 0.699853 -0.560660 H -0.804710 0.154100 0.355655 H -0.502373 1.766720 -0.229445 H 0.218053 0.261305 -1.112453 C -1.937209 0.409928 -1.255985 O -2.007038 -0.379318 -2.198477 N -3.050834 1.028840 -0.754736 H -2.919135 1.650822 0.024569 C -4.388594 0.738673 -1.231809 H -4.370629 -0.060162 -1.993283 H -5.014097 0.387751 -0.370398 H -4.835785 1.675597 -1.541209 NMA-30water-NPT-pos-1_01852 FINAL SINGLE POINT ENERGY -248.233127260542 Magnitude (Debye) : 3.99914 C -0.647659 0.690653 -0.566745 H -0.798134 0.124343 0.361677 H -0.479347 1.762063 -0.214803 H 0.224567 0.262132 -1.105007 C -1.925173 0.412427 -1.260828 O -2.011295 -0.383983 -2.200819 N -3.055284 1.025473 -0.755323 H -2.908402 1.641266 0.023969 C -4.386700 0.728128 -1.236888 H -4.362505 -0.095039 -1.972540 H -5.007854 0.416835 -0.375802 H -4.831182 1.656657 -1.564280 NMA-30water-NPT-pos-1_01853 FINAL SINGLE POINT ENERGY -248.232290189372 Magnitude (Debye) : 3.99280 C -0.637869 0.681981 -0.571996 H -0.787354 0.094614 0.368279 H -0.458460 1.744482 -0.208961 H 0.225331 0.268040 -1.095331 C -1.914732 0.415717 -1.265757 O -2.015420 -0.388888 -2.203248 N -3.058272 1.021389 -0.756311 H -2.899469 1.633563 0.024934 C -4.385054 0.717294 -1.241209 H -4.354552 -0.123093 -1.948600 H -4.999875 0.444215 -0.382894 H -4.827845 1.639002 -1.593548 NMA-30water-NPT-pos-1_01854 FINAL SINGLE POINT ENERGY -248.231514239425 Magnitude (Debye) : 4.00607 C -0.627896 0.673741 -0.575807 H -0.772214 0.068073 0.370675 H -0.440354 1.714797 -0.211442 H 0.224435 0.276386 -1.086575 C -1.906206 0.419646 -1.270798 O -2.019285 -0.393937 -2.205617 N -3.059393 1.016576 -0.757707 H -2.893130 1.627654 0.027212 C -4.383422 0.706407 -1.244894 H -4.346988 -0.145384 -1.922640 H -4.992928 0.468161 -0.388118 H -4.825161 1.622195 -1.629306 NMA-30water-NPT-pos-1_01855 FINAL SINGLE POINT ENERGY -248.230808697323 Magnitude (Debye) : 4.03173 C -0.618183 0.665694 -0.577819 H -0.752976 0.046772 0.365922 H -0.425101 1.677356 -0.220400 H 0.226887 0.284012 -1.082465 C -1.899809 0.424000 -1.275994 O -2.022791 -0.399025 -2.207796 N -3.058383 1.011109 -0.759454 H -2.890084 1.622891 0.029828 C -4.381641 0.695842 -1.248045 H -4.339984 -0.164278 -1.896598 H -4.989485 0.487659 -0.388482 H -4.822027 1.604747 -1.670903 NMA-30water-NPT-pos-1_01856 FINAL SINGLE POINT ENERGY -248.230344640263 Magnitude (Debye) : 4.06154 C -0.609146 0.657405 -0.578037 H -0.730287 0.031375 0.353235 H -0.412061 1.639919 -0.232675 H 0.236538 0.288300 -1.086080 C -1.895642 0.428523 -1.281406 O -2.025883 -0.404040 -2.209693 N -3.055156 1.005120 -0.761474 H -2.890808 1.618430 0.031553 C -4.379693 0.686002 -1.250677 H -4.333702 -0.182869 -1.872590 H -4.990776 0.502669 -0.382896 H -4.817173 1.584679 -1.716841 NMA-30water-NPT-pos-1_01857 FINAL SINGLE POINT ENERGY -248.230493953273 Magnitude (Debye) : 4.08834 C -0.600976 0.648271 -0.576901 H -0.705081 0.021055 0.334006 H -0.399964 1.612246 -0.244371 H 0.253819 0.288267 -1.098466 C -1.893686 0.432937 -1.287085 O -2.028546 -0.408871 -2.211260 N -3.049800 0.998756 -0.763701 H -2.895416 1.613627 0.031415 C -4.377689 0.677183 -1.252707 H -4.328319 -0.203958 -1.852098 H -4.996310 0.513994 -0.372770 H -4.809502 1.560222 -1.765082 NMA-30water-NPT-pos-1_01858 FINAL SINGLE POINT ENERGY -248.231503608606 Magnitude (Debye) : 4.10766 C -0.593548 0.637827 -0.575180 H -0.678450 0.013518 0.311697 H -0.387585 1.602087 -0.252386 H 0.275280 0.284791 -1.118192 C -1.893796 0.436963 -1.293050 O -2.030787 -0.413417 -2.212488 N -3.042553 0.992152 -0.766103 H -2.903582 1.608289 0.029027 C -4.375788 0.669469 -1.254021 H -4.324058 -0.228907 -1.835254 H -5.004256 0.522881 -0.361369 H -4.798334 1.530354 -1.813457 NMA-30water-NPT-pos-1_01859 FINAL SINGLE POINT ENERGY -248.232520030905 Magnitude (Debye) : 4.11843 C -0.586487 0.626194 -0.573716 H -0.651490 0.005330 0.291362 H -0.374823 1.610192 -0.256102 H 0.295444 0.279825 -1.142245 C -1.895710 0.440346 -1.299264 O -2.032631 -0.417603 -2.213406 N -3.033772 0.985411 -0.768683 H -2.914558 1.602729 0.024675 C -4.374112 0.662689 -1.254572 H -4.321192 -0.257086 -1.820701 H -5.012322 0.530614 -0.352437 H -4.783513 1.495074 -1.860074 NMA-30water-NPT-pos-1_01860 FINAL SINGLE POINT ENERGY -248.232361910748 Magnitude (Debye) : 4.12326 C -0.579352 0.614130 -0.573199 H -0.625084 -0.007085 0.278246 H -0.362978 1.629640 -0.257359 H 0.309167 0.275360 -1.167356 C -1.899047 0.442861 -1.305625 O -2.034107 -0.421384 -2.214069 N -3.023893 0.978615 -0.771460 H -2.927270 1.597635 0.019157 C -4.372662 0.656471 -1.254403 H -4.319965 -0.286322 -1.806134 H -5.018560 0.538295 -0.348970 H -4.765393 1.455413 -1.903630 NMA-30water-NPT-pos-1_01861 FINAL SINGLE POINT ENERGY -248.231259115974 Magnitude (Debye) : 4.12743 C -0.571828 0.602569 -0.574021 H -0.599768 -0.025716 0.275384 H -0.353863 1.650365 -0.258764 H 0.313062 0.272788 -1.190911 C -1.903325 0.444311 -1.311974 O -2.035230 -0.424754 -2.214546 N -3.013388 0.971838 -0.774433 H -2.940458 1.593781 0.013416 C -4.371296 0.650352 -1.253618 H -4.320485 -0.313979 -1.789151 H -5.021837 0.546778 -0.352507 H -4.744726 1.413218 -1.943562 NMA-30water-NPT-pos-1_01862 FINAL SINGLE POINT ENERGY -248.230006799494 Magnitude (Debye) : 4.13617 C -0.563829 0.592148 -0.576192 H -0.575807 -0.049582 0.281716 H -0.348852 1.663677 -0.262273 H 0.305990 0.272660 -1.211401 C -1.907981 0.444523 -1.318112 O -2.036000 -0.427741 -2.214908 N -3.002731 0.965168 -0.777541 H -2.952823 1.591683 0.008086 C -4.369727 0.643896 -1.252365 H -4.322640 -0.337998 -1.767942 H -5.022070 0.556705 -0.362839 H -4.722471 1.370750 -1.979978 NMA-30water-NPT-pos-1_01863 FINAL SINGLE POINT ENERGY -248.228758943282 Magnitude (Debye) : 4.15183 C -0.555511 0.583089 -0.579392 H -0.553422 -0.075092 0.292600 H -0.348526 1.664182 -0.268771 H 0.289116 0.274666 -1.228656 C -1.912416 0.443347 -1.323837 O -2.036405 -0.430406 -2.215241 N -2.992394 0.958734 -0.780651 H -2.963137 1.591360 0.003202 C -4.367595 0.636787 -1.250830 H -4.326100 -0.357515 -1.741639 H -5.020316 0.568574 -0.378031 H -4.699574 1.330170 -2.013369 NMA-30water-NPT-pos-1_01864 FINAL SINGLE POINT ENERGY -248.227370592271 Magnitude (Debye) : 4.17258 C -0.547235 0.575319 -0.583152 H -0.532934 -0.097844 0.302215 H -0.352673 1.650123 -0.278136 H 0.265745 0.277706 -1.243969 C -1.916061 0.440658 -1.328976 O -2.036443 -0.432838 -2.215649 N -2.982855 0.952709 -0.783572 H -2.970321 1.592349 -0.001772 C -4.364543 0.628891 -1.249262 H -4.330384 -0.373095 -1.710377 H -5.018639 0.582850 -0.394791 H -4.676774 1.293052 -2.044160 NMA-30water-NPT-pos-1_01865 FINAL SINGLE POINT ENERGY -248.225934603568 Magnitude (Debye) : 4.19260 C -0.539518 0.568590 -0.587036 H -0.514719 -0.114289 0.305737 H -0.360376 1.623391 -0.289340 H 0.240786 0.280104 -1.259968 C -1.918426 0.436366 -1.333398 O -2.036136 -0.435144 -2.216270 N -2.974576 0.947278 -0.786103 H -2.973512 1.593976 -0.007598 C -4.360305 0.620263 -1.247946 H -4.334967 -0.386616 -1.675132 H -5.019552 0.600084 -0.409367 H -4.654505 1.260106 -2.072341 NMA-30water-NPT-pos-1_01866 FINAL SINGLE POINT ENERGY -248.224877396476 Magnitude (Debye) : 4.20386 C -0.532927 0.562503 -0.590782 H -0.499104 -0.122594 0.300400 H -0.370098 1.589573 -0.300514 H 0.219465 0.280078 -1.279816 C -1.919150 0.430439 -1.336995 O -2.035524 -0.437438 -2.217258 N -2.967951 0.942599 -0.788080 H -2.972122 1.595715 -0.014823 C -4.354776 0.611104 -1.247107 H -4.339381 -0.400815 -1.637355 H -5.024950 0.620942 -0.418992 H -4.632939 1.231193 -2.097386 NMA-30water-NPT-pos-1_01867 FINAL SINGLE POINT ENERGY -248.224715372535 Magnitude (Debye) : 4.19908 C -0.527908 0.556487 -0.594453 H -0.486254 -0.122940 0.285826 H -0.379850 1.557515 -0.309120 H 0.205378 0.276512 -1.305585 C -1.918034 0.422914 -1.339661 O -2.034663 -0.439835 -2.218771 N -2.963249 0.938758 -0.789421 H -2.965903 1.597455 -0.023466 C -4.348059 0.601678 -1.246809 H -4.343312 -0.418412 -1.598472 H -5.034984 0.646047 -0.423230 H -4.612121 1.205580 -2.118504 NMA-30water-NPT-pos-1_01868 FINAL SINGLE POINT ENERGY -248.225815908700 Magnitude (Debye) : 4.17504 C -0.524640 0.549939 -0.598514 H -0.476103 -0.117572 0.264103 H -0.387635 1.537016 -0.312627 H 0.199019 0.269598 -1.336664 C -1.915051 0.413908 -1.341276 O -2.033602 -0.442438 -2.220951 N -2.960564 0.935738 -0.790142 H -2.954976 1.599570 -0.032952 C -4.340444 0.592213 -1.246928 H -4.346627 -0.440982 -1.559402 H -5.047723 0.675643 -0.424203 H -4.592112 1.182262 -2.135049 NMA-30water-NPT-pos-1_01869 FINAL SINGLE POINT ENERGY -248.228003632651 Magnitude (Debye) : 4.13382 C -0.523007 0.542605 -0.603712 H -0.468299 -0.110586 0.239646 H -0.392170 1.533946 -0.309859 H 0.198110 0.260809 -1.369690 C -1.910339 0.403607 -1.341701 O -2.032378 -0.445339 -2.223902 N -2.959792 0.933429 -0.790338 H -2.939795 1.602759 -0.042308 C -4.332315 0.582827 -1.247216 H -4.349328 -0.468092 -1.520357 H -5.059899 0.709323 -0.425491 H -4.573042 1.160237 -2.146881 NMA-30water-NPT-pos-1_01870 FINAL SINGLE POINT ENERGY -248.230263991777 Magnitude (Debye) : 4.08274 C -0.522705 0.534904 -0.610785 H -0.462220 -0.107075 0.218337 H -0.393373 1.546216 -0.302065 H 0.199309 0.252203 -1.400077 C -1.904171 0.392243 -1.340801 O -2.031000 -0.448605 -2.227673 N -2.960639 0.931654 -0.790141 H -2.921086 1.607670 -0.050598 C -4.324028 0.573507 -1.247391 H -4.351442 -0.497301 -1.481054 H -5.068126 0.746049 -0.430603 H -4.555117 1.138681 -2.154563 NMA-30water-NPT-pos-1_01871 FINAL SINGLE POINT ENERGY -248.232059749027 Magnitude (Debye) : 4.03229 C -0.523377 0.527706 -0.620166 H -0.457144 -0.111242 0.205277 H -0.392098 1.565415 -0.292385 H 0.199786 0.245641 -1.423773 C -1.896915 0.380065 -1.338476 O -2.029444 -0.452269 -2.232247 N -2.962650 0.930216 -0.789663 H -2.899787 1.614470 -0.057412 C -4.315831 0.564156 -1.247186 H -4.352937 -0.525073 -1.441133 H -5.069859 0.784393 -0.441911 H -4.538559 1.117003 -2.159352 NMA-30water-NPT-pos-1_01872 FINAL SINGLE POINT ENERGY -248.233761637413 Magnitude (Debye) : 3.99329 C -0.524705 0.521761 -0.631787 H -0.452557 -0.124129 0.201875 H -0.389490 1.581969 -0.284272 H 0.197995 0.242321 -1.438316 C -1.889004 0.367296 -1.334701 O -2.027658 -0.456324 -2.237541 N -2.965266 0.928944 -0.788965 H -2.877022 1.622585 -0.063094 C -4.307846 0.554672 -1.246390 H -4.353734 -0.547992 -1.400490 H -5.063929 0.822873 -0.460188 H -4.523542 1.094798 -2.163003 NMA-30water-NPT-pos-1_01873 FINAL SINGLE POINT ENERGY -248.235313093258 Magnitude (Debye) : 3.97373 C -0.526442 0.517374 -0.645062 H -0.448375 -0.142956 0.204878 H -0.386576 1.588719 -0.280367 H 0.193894 0.242609 -1.443242 C -1.880920 0.354115 -1.329567 O -2.025589 -0.460721 -2.243426 N -2.967901 0.927713 -0.788060 H -2.854099 1.630837 -0.068578 C -4.300104 0.545014 -1.244882 H -4.353779 -0.563734 -1.359384 H -5.050757 0.860288 -0.484565 H -4.510133 1.071710 -2.167415 NMA-30water-NPT-pos-1_01874 FINAL SINGLE POINT ENERGY -248.236227934058 Magnitude (Debye) : 3.97604 C -0.528434 0.514467 -0.659096 H -0.444866 -0.162846 0.208479 H -0.384120 1.582026 -0.282121 H 0.188914 0.246050 -1.440140 C -1.873177 0.340650 -1.323296 O -2.023205 -0.465382 -2.249751 N -2.970003 0.926436 -0.786947 H -2.832438 1.637893 -0.074906 C -4.292590 0.535239 -1.242678 H -4.353150 -0.571595 -1.318360 H -5.032331 0.895991 -0.512738 H -4.498228 1.047248 -2.174187 NMA-30water-NPT-pos-1_01875 FINAL SINGLE POINT ENERGY -248.236224154378 Magnitude (Debye) : 3.99710 C -0.530631 0.512755 -0.672960 H -0.442392 -0.179144 0.207212 H -0.382586 1.561826 -0.289723 H 0.185733 0.251488 -1.432382 C -1.866293 0.326977 -1.316229 O -2.020500 -0.470209 -2.256355 N -2.971102 0.925031 -0.785646 H -2.813410 1.642774 -0.082734 C -4.285266 0.525516 -1.239933 H -4.352110 -0.572657 -1.278065 H -5.011845 0.930030 -0.541458 H -4.487508 1.020678 -2.184211 NMA-30water-NPT-pos-1_01876 FINAL SINGLE POINT ENERGY -248.235366604600 Magnitude (Debye) : 4.02979 C -0.533064 0.511833 -0.685909 H -0.441191 -0.188770 0.197622 H -0.382086 1.531595 -0.302039 H 0.187616 0.257359 -1.424326 C -1.860752 0.313144 -1.308788 O -2.017497 -0.475091 -2.263079 N -2.970833 0.923397 -0.784223 H -2.798139 1.645204 -0.092024 C -4.278101 0.516120 -1.236899 H -4.351122 -0.569604 -1.239030 H -4.992903 0.963012 -0.567384 H -4.477461 0.991068 -2.197482 NMA-30water-NPT-pos-1_01877 FINAL SINGLE POINT ENERGY -248.233851627295 Magnitude (Debye) : 4.06558 C -0.535761 0.511166 -0.697542 H -0.441261 -0.190651 0.178738 H -0.382295 1.498286 -0.316574 H 0.197110 0.262221 -1.419847 C -1.856961 0.299183 -1.301436 O -2.014240 -0.479923 -2.269766 N -2.968947 0.921392 -0.782791 H -2.787336 1.645719 -0.101994 C -4.271115 0.507407 -1.233832 H -4.350800 -0.566110 -1.201481 H -4.978354 0.995545 -0.588181 H -4.467472 0.957483 -2.213165 NMA-30water-NPT-pos-1_01878 FINAL SINGLE POINT ENERGY -248.232163079690 Magnitude (Debye) : 4.09733 C -0.538645 0.510107 -0.707922 H -0.442296 -0.185758 0.152059 H -0.382470 1.471406 -0.329790 H 0.214520 0.265368 -1.420740 C -1.855209 0.285127 -1.294628 O -2.010781 -0.484608 -2.276265 N -2.965307 0.918846 -0.781497 H -2.781224 1.645487 -0.111325 C -4.264415 0.499759 -1.230892 H -4.351802 -0.565684 -1.165257 H -4.969278 1.027509 -0.603355 H -4.456950 0.919248 -2.229878 NMA-30water-NPT-pos-1_01879 FINAL SINGLE POINT ENERGY -248.231021007817 Magnitude (Debye) : 4.12094 C -0.541461 0.508126 -0.717505 H -0.443644 -0.176974 0.121416 H -0.381829 1.459858 -0.338338 H 0.237316 0.267100 -1.426193 C -1.855641 0.271021 -1.288778 O -2.007168 -0.489072 -2.282434 N -2.959884 0.915582 -0.780481 H -2.779584 1.645840 -0.118576 C -4.258176 0.493475 -1.228102 H -4.354644 -0.570256 -1.129936 H -4.964813 1.057699 -0.614225 H -4.445435 0.876165 -2.246053 NMA-30water-NPT-pos-1_01880 FINAL SINGLE POINT ENERGY -248.230662969687 Magnitude (Debye) : 4.13552 C -0.543805 0.505200 -0.726868 H -0.444345 -0.168644 0.092494 H -0.380321 1.466957 -0.341051 H 0.261098 0.268445 -1.433732 C -1.858234 0.256936 -1.284220 O -2.003441 -0.493270 -2.288149 N -2.952739 0.911464 -0.779838 H -2.781907 1.647629 -0.122735 C -4.252575 0.488656 -1.225356 H -4.359525 -0.579261 -1.095108 H -4.962869 1.084166 -0.623112 H -4.432652 0.828599 -2.260286 NMA-30water-NPT-pos-1_01881 FINAL SINGLE POINT ENERGY -248.230386728610 Magnitude (Debye) : 4.14290 C -0.545223 0.501953 -0.736412 H -0.443307 -0.165335 0.071445 H -0.379055 1.488183 -0.339827 H 0.281288 0.270610 -1.440697 C -1.862791 0.242967 -1.281190 O -1.999632 -0.497190 -2.293313 N -2.944011 0.906442 -0.779581 H -2.787535 1.650684 -0.123659 C -4.247720 0.485172 -1.222475 H -4.366254 -0.589915 -1.060622 H -4.961153 1.104967 -0.632358 H -4.418513 0.777452 -2.271581 NMA-30water-NPT-pos-1_01882 FINAL SINGLE POINT ENERGY -248.230024765777 Magnitude (Debye) : 4.14685 C -0.545352 0.499244 -0.746197 H -0.439686 -0.169717 0.062339 H -0.379743 1.514467 -0.338250 H 0.294439 0.274517 -1.445275 C -1.868953 0.229233 -1.279821 O -1.995778 -0.500860 -2.297875 N -2.933944 0.900569 -0.779644 H -2.795713 1.653728 -0.122125 C -4.243637 0.482717 -1.219258 H -4.374350 -0.598487 -1.026628 H -4.957971 1.118859 -0.643665 H -4.403116 0.724026 -2.279479 NMA-30water-NPT-pos-1_01883 FINAL SINGLE POINT ENERGY -248.229793920395 Magnitude (Debye) : 4.15160 C -0.544015 0.497661 -0.755898 H -0.433283 -0.180802 0.064926 H -0.383852 1.536971 -0.339644 H 0.298904 0.280555 -1.446934 C -1.876227 0.215858 -1.280152 O -1.991942 -0.504346 -2.301857 N -2.922900 0.893993 -0.779907 H -2.805545 1.654818 -0.119432 C -4.240283 0.480917 -1.215542 H -4.383234 -0.601698 -0.993435 H -4.952673 1.125729 -0.657802 H -4.386719 0.669842 -2.284032 NMA-30water-NPT-pos-1_01884 FINAL SINGLE POINT ENERGY -248.229562001089 Magnitude (Debye) : 4.16006 C -0.541274 0.497351 -0.764909 H -0.424574 -0.194368 0.074954 H -0.392188 1.549637 -0.346112 H 0.295063 0.288517 -1.446520 C -1.884019 0.202972 -1.282138 O -1.988219 -0.507754 -2.305356 N -2.911358 0.886904 -0.780248 H -2.815932 1.652073 -0.116805 C -4.237553 0.479396 -1.211254 H -4.392400 -0.597647 -0.961294 H -4.945809 1.126771 -0.674558 H -4.369697 0.616461 -2.285645 NMA-30water-NPT-pos-1_01885 FINAL SINGLE POINT ENERGY -248.228925980372 Magnitude (Debye) : 4.17282 C -0.537425 0.498146 -0.772555 H -0.414383 -0.205163 0.086638 H -0.404851 1.549790 -0.358370 H 0.285253 0.297655 -1.446167 C -1.891671 0.190701 -1.285657 O -1.984727 -0.511214 -2.308534 N -2.899879 0.879487 -0.780570 H -2.825601 1.644312 -0.114887 C -4.235285 0.477833 -1.206425 H -4.401521 -0.586204 -0.930196 H -4.939038 1.124440 -0.692876 H -4.352496 0.565340 -2.284841 NMA-30water-NPT-pos-1_01886 FINAL SINGLE POINT ENERGY -248.227874194928 Magnitude (Debye) : 4.18742 C -0.532958 0.499709 -0.778291 H -0.403494 -0.208910 0.094979 H -0.421343 1.538145 -0.375831 H 0.273280 0.306855 -1.448916 C -1.898516 0.179166 -1.290522 O -1.981593 -0.514869 -2.311595 N -2.889039 0.871878 -0.780829 H -2.833202 1.631420 -0.113461 C -4.233256 0.475985 -1.201182 H -4.410499 -0.569018 -0.899752 H -4.934695 1.122065 -0.711217 H -4.335581 0.517748 -2.282050 NMA-30water-NPT-pos-1_01887 FINAL SINGLE POINT ENERGY -248.226636977440 Magnitude (Debye) : 4.19997 C -0.528429 0.501581 -0.781842 H -0.392430 -0.203237 0.096871 H -0.440703 1.518818 -0.396676 H 0.263217 0.314983 -1.457815 C -1.903936 0.168485 -1.296486 O -1.978926 -0.518866 -2.314760 N -2.879360 0.864144 -0.781030 H -2.837458 1.614363 -0.111428 C -4.231239 0.473737 -1.195694 H -4.419475 -0.549171 -0.869168 H -4.934942 1.123020 -0.728200 H -4.319415 0.474720 -2.277512 NMA-30water-NPT-pos-1_01888 FINAL SINGLE POINT ENERGY -248.225558977599 Magnitude (Debye) : 4.20675 C -0.524294 0.503177 -0.783321 H -0.381336 -0.187918 0.091447 H -0.461692 1.499108 -0.418052 H 0.257659 0.321369 -1.474506 C -1.907417 0.158773 -1.303260 O -1.976810 -0.523339 -2.318252 N -2.871257 0.856286 -0.781227 H -2.837301 1.594841 -0.107071 C -4.229082 0.471127 -1.190091 H -4.428784 -0.530403 -0.837379 H -4.940650 1.129583 -0.743324 H -4.304443 0.436982 -2.271337 NMA-30water-NPT-pos-1_01889 FINAL SINGLE POINT ENERGY -248.225135095581 Magnitude (Debye) : 4.20613 C -0.520766 0.503876 -0.783266 H -0.369924 -0.164855 0.080198 H -0.483106 1.488023 -0.436768 H 0.256468 0.326157 -1.498081 C -1.908590 0.150138 -1.310527 O -1.975286 -0.528407 -2.322268 N -2.864995 0.848272 -0.781484 H -2.831958 1.574562 -0.098635 C -4.226771 0.468325 -1.184394 H -4.438798 -0.515901 -0.803402 H -4.950659 1.142089 -0.757288 H -4.291066 0.404880 -2.263658 NMA-30water-NPT-pos-1_01890 FINAL SINGLE POINT ENERGY -248.225703655405 Magnitude (Debye) : 4.19854 C -0.517826 0.503336 -0.782516 H -0.357430 -0.137900 0.067000 H -0.504087 1.492466 -0.450730 H 0.257134 0.330240 -1.525223 C -1.907250 0.142675 -1.317968 O -1.974343 -0.534153 -2.326951 N -2.860672 0.840091 -0.781831 H -2.821000 1.554399 -0.085081 C -4.224427 0.465525 -1.178491 H -4.449678 -0.507048 -0.766843 H -4.962026 1.158993 -0.771617 H -4.279596 0.378322 -2.254742 NMA-30water-NPT-pos-1_01891 FINAL SINGLE POINT ENERGY -248.226933232168 Magnitude (Debye) : 4.18541 C -0.515351 0.501833 -0.781952 H -0.342675 -0.112159 0.057587 H -0.524132 1.512854 -0.460272 H 0.256373 0.334837 -1.551548 C -1.903360 0.136453 -1.325302 O -1.973931 -0.540616 -2.332377 N -2.858232 0.831784 -0.782230 H -2.804400 1.533877 -0.066644 C -4.222256 0.462833 -1.172172 H -4.461213 -0.502879 -0.728277 H -4.971132 1.177751 -0.787883 H -4.270242 0.356784 -2.245039 NMA-30water-NPT-pos-1_01892 FINAL SINGLE POINT ENERGY -248.228380188426 Magnitude (Debye) : 4.16917 C -0.513257 0.500205 -0.782258 H -0.324434 -0.092317 0.057654 H -0.542747 1.542782 -0.467807 H 0.251636 0.341014 -1.573116 C -1.897058 0.131491 -1.332321 O -1.973977 -0.547784 -2.338548 N -2.857496 0.823448 -0.782583 H -2.782607 1.511389 -0.044814 C -4.220492 0.460233 -1.165204 H -4.472884 -0.500676 -0.689202 H -4.974862 1.195852 -0.807067 H -4.263121 0.339380 -2.235107 NMA-30water-NPT-pos-1_01893 FINAL SINGLE POINT ENERGY -248.230267400917 Magnitude (Debye) : 4.15386 C -0.511524 0.499337 -0.783714 H -0.302189 -0.080289 0.069639 H -0.559247 1.573142 -0.476155 H 0.241899 0.349373 -1.587392 C -1.888642 0.127749 -1.338917 O -1.974408 -0.555592 -2.345402 N -2.858189 0.815187 -0.782772 H -2.756576 1.484973 -0.021758 C -4.219348 0.457627 -1.157410 H -4.484108 -0.497220 -0.651568 H -4.971366 1.211565 -0.829294 H -4.258268 0.324988 -2.225454 NMA-30water-NPT-pos-1_01894 FINAL SINGLE POINT ENERGY -248.232390424750 Magnitude (Debye) : 4.14417 C -0.510146 0.499746 -0.786098 H -0.276799 -0.074152 0.090718 H -0.572889 1.596142 -0.487275 H 0.227886 0.359944 -1.593687 C -1.878554 0.125120 -1.345083 O -1.975152 -0.563914 -2.352816 N -2.859960 0.807069 -0.782711 H -2.727702 1.453122 0.000448 C -4.218969 0.454892 -1.148722 H -4.494485 -0.489931 -0.617185 H -4.960345 1.224332 -0.853860 H -4.255640 0.312400 -2.216333 NMA-30water-NPT-pos-1_01895 FINAL SINGLE POINT ENERGY -248.233974224659 Magnitude (Debye) : 4.14328 C -0.509122 0.501555 -0.788823 H -0.250361 -0.069654 0.114349 H -0.583091 1.607037 -0.501940 H 0.211986 0.372231 -1.593246 C -1.867339 0.123438 -1.350892 O -1.976136 -0.572578 -2.360611 N -2.862391 0.799085 -0.782376 H -2.697643 1.415263 0.020428 C -4.219391 0.451907 -1.139212 H -4.503959 -0.477514 -0.587256 H -4.943012 1.234897 -0.879417 H -4.255113 0.300446 -2.207616 NMA-30water-NPT-pos-1_01896 FINAL SINGLE POINT ENERGY -248.234697236176 Magnitude (Debye) : 4.15158 C -0.508469 0.504649 -0.791208 H -0.225397 -0.062619 0.133600 H -0.589588 1.604443 -0.519841 H 0.197857 0.385349 -1.588972 C -1.855610 0.122492 -1.356473 O -1.977275 -0.581378 -2.368577 N -2.865016 0.791152 -0.781814 H -2.668113 1.371851 0.037807 C -4.220529 0.448580 -1.129074 H -4.512876 -0.460176 -0.562089 H -4.921764 1.245159 -0.904270 H -4.256483 0.288074 -2.198816 NMA-30water-NPT-pos-1_01897 FINAL SINGLE POINT ENERGY -248.234630772272 Magnitude (Debye) : 4.16621 C -0.508219 0.508772 -0.792722 H -0.204095 -0.050376 0.143450 H -0.592511 1.590345 -0.539758 H 0.189567 0.398246 -1.584568 C -1.844003 0.122049 -1.361980 O -1.978464 -0.590095 -2.376487 N -2.867360 0.783130 -0.781134 H -2.640696 1.324182 0.053192 C -4.222208 0.444880 -1.118586 H -4.521995 -0.439542 -0.540982 H -4.899530 1.257622 -0.926747 H -4.259486 0.274381 -2.189260 NMA-30water-NPT-pos-1_01898 FINAL SINGLE POINT ENERGY -248.233947459920 Magnitude (Debye) : 4.18258 C -0.508342 0.513528 -0.793152 H -0.187891 -0.032125 0.141612 H -0.592427 1.570098 -0.559732 H 0.190208 0.409984 -1.583024 C -1.833125 0.121864 -1.367574 O -1.979581 -0.598511 -2.384116 N -2.868974 0.774850 -0.780476 H -2.616716 1.274030 0.067892 C -4.224229 0.440892 -1.108059 H -4.532413 -0.418292 -0.522289 H -4.878813 1.274380 -0.945574 H -4.263838 0.258633 -2.178330 NMA-30water-NPT-pos-1_01899 FINAL SINGLE POINT ENERGY -248.232696802640 Magnitude (Debye) : 4.19609 C -0.508667 0.518386 -0.792727 H -0.177247 -0.008883 0.128686 H -0.590289 1.551965 -0.577365 H 0.200535 0.419991 -1.585099 C -1.823506 0.121698 -1.373409 O -1.980490 -0.606428 -2.391253 N -2.869469 0.766156 -0.779970 H -2.597221 1.223168 0.083381 C -4.226434 0.436847 -1.097767 H -4.545362 -0.399431 -0.503785 H -4.860792 1.295971 -0.960094 H -4.269277 0.240271 -2.165662 NMA-30water-NPT-pos-1_01900 FINAL SINGLE POINT ENERGY -248.231183246260 Magnitude (Debye) : 4.20323 C -0.508901 0.522832 -0.792092 H -0.171526 0.016652 0.108193 H -0.587206 1.545010 -0.590466 H 0.218650 0.428140 -1.589000 C -1.815557 0.121328 -1.379623 O -1.981048 -0.613676 -2.397704 N -2.868544 0.756930 -0.779684 H -2.583043 1.172999 0.100646 C -4.228751 0.433083 -1.087890 H -4.561817 -0.385204 -0.483391 H -4.845091 1.320839 -0.970223 H -4.275599 0.218922 -2.151244 NMA-30water-NPT-pos-1_01901 FINAL SINGLE POINT ENERGY -248.229961703629 Magnitude (Debye) : 4.20184 C -0.508762 0.526703 -0.792138 H -0.168993 0.040429 0.086354 H -0.584047 1.554812 -0.597962 H 0.240980 0.434657 -1.591542 C -1.809549 0.120566 -1.386331 O -1.981127 -0.620124 -2.403310 N -2.866020 0.747111 -0.779602 H -2.574861 1.124391 0.119717 C -4.231198 0.429913 -1.078472 H -4.582043 -0.376062 -0.460036 H -4.830355 1.345857 -0.976234 H -4.282702 0.194410 -2.135409 NMA-30water-NPT-pos-1_01902 FINAL SINGLE POINT ENERGY -248.229336323557 Magnitude (Debye) : 4.19135 C -0.508089 0.530429 -0.793735 H -0.167262 0.057955 0.070802 H -0.581144 1.579833 -0.600405 H 0.263701 0.439949 -1.589711 C -1.805613 0.119280 -1.393614 O -1.980639 -0.625686 -2.407969 N -2.861858 0.736681 -0.779621 H -2.573152 1.077779 0.139608 C -4.233864 0.427508 -1.069421 H -4.605319 -0.370370 -0.434107 H -4.815150 1.367505 -0.978559 H -4.290593 0.166760 -2.118694 NMA-30water-NPT-pos-1_01903 FINAL SINGLE POINT ENERGY -248.229512039600 Magnitude (Debye) : 4.17313 C -0.506827 0.534808 -0.797432 H -0.164542 0.066110 0.067445 H -0.578395 1.612508 -0.599487 H 0.283812 0.444420 -1.581702 C -1.803738 0.117401 -1.401504 O -1.979550 -0.630322 -2.411647 N -2.856175 0.725654 -0.779590 H -2.578021 1.033415 0.158685 C -4.236850 0.425857 -1.060564 H -4.630077 -0.365130 -0.407154 H -4.798604 1.382980 -0.977697 H -4.299365 0.136235 -2.101595 NMA-30water-NPT-pos-1_01904 FINAL SINGLE POINT ENERGY -248.230425420254 Magnitude (Debye) : 4.15008 C -0.504918 0.540497 -0.803199 H -0.161094 0.064966 0.076909 H -0.575591 1.643690 -0.597108 H 0.299697 0.448345 -1.567284 C -1.803774 0.114926 -1.409957 O -1.977868 -0.634039 -2.414381 N -2.849221 0.714049 -0.779341 H -2.589038 0.991563 0.175259 C -4.240209 0.424800 -1.051732 H -4.654341 -0.357176 -0.381098 H -4.780673 1.390910 -0.974192 H -4.309138 0.103371 -2.084314 NMA-30water-NPT-pos-1_01905 FINAL SINGLE POINT ENERGY -248.231282887176 Magnitude (Debye) : 4.12602 C -0.502281 0.547742 -0.810445 H -0.159312 0.057760 0.094201 H -0.572627 1.666087 -0.594788 H 0.311343 0.451798 -1.547786 C -1.805447 0.111918 -1.418839 O -1.975630 -0.636890 -2.416273 N -2.841352 0.701884 -0.778735 H -2.605129 0.952603 0.188141 C -4.243892 0.424078 -1.042825 H -4.676223 -0.344173 -0.357464 H -4.762142 1.391669 -0.968622 H -4.319998 0.068995 -2.066643 NMA-30water-NPT-pos-1_01906 FINAL SINGLE POINT ENERGY -248.231434982531 Magnitude (Debye) : 4.10561 C -0.498927 0.556429 -0.818318 H -0.162268 0.049000 0.111960 H -0.569555 1.675549 -0.593495 H 0.320307 0.454639 -1.525843 C -1.808374 0.108517 -1.427923 O -1.972892 -0.638974 -2.417488 N -2.832995 0.689169 -0.777680 H -2.624619 0.917073 0.197009 C -4.247744 0.423364 -1.033839 H -4.694292 -0.325117 -0.336900 H -4.744487 1.387379 -0.961605 H -4.331965 0.034187 -2.048051 NMA-30water-NPT-pos-1_01907 FINAL SINGLE POINT ENERGY -248.230939593533 Magnitude (Debye) : 4.09395 C -0.495028 0.566225 -0.826016 H -0.172303 0.042608 0.123775 H -0.566583 1.671277 -0.593637 H 0.329314 0.456537 -1.504868 C -1.812094 0.104930 -1.436901 O -1.969723 -0.640445 -2.418250 N -2.824625 0.675916 -0.776149 H -2.645406 0.885639 0.202513 C -4.251520 0.422320 -1.024865 H -4.707809 -0.300460 -0.318964 H -4.729559 1.381495 -0.953807 H -4.344988 0.000156 -2.027953 NMA-30water-NPT-pos-1_01908 FINAL SINGLE POINT ENERGY -248.230036821160 Magnitude (Debye) : 4.09532 C -0.490870 0.576638 -0.832988 H -0.190463 0.041065 0.125687 H -0.564057 1.655837 -0.595040 H 0.341278 0.457085 -1.488114 C -1.816104 0.101415 -1.445424 O -1.966197 -0.641498 -2.418822 N -2.816721 0.662151 -0.774159 H -2.665230 0.859005 0.206062 C -4.254931 0.420674 -1.016054 H -4.716817 -0.271957 -0.302116 H -4.719042 1.377808 -0.945976 H -4.358954 -0.031933 -2.006026 NMA-30water-NPT-pos-1_01909 FINAL SINGLE POINT ENERGY -248.228761813978 Magnitude (Debye) : 4.11150 C -0.486727 0.587024 -0.839047 H -0.216493 0.045205 0.116502 H -0.562457 1.635140 -0.596920 H 0.357881 0.456017 -1.477542 C -1.819887 0.098246 -1.453148 O -1.962387 -0.642348 -2.419471 N -2.809729 0.647918 -0.771733 H -2.681974 0.837784 0.209284 C -4.257699 0.418323 -1.007571 H -4.722068 -0.242254 -0.283941 H -4.713775 1.378980 -0.938967 H -4.373705 -0.061152 -1.982430 NMA-30water-NPT-pos-1_01910 FINAL SINGLE POINT ENERGY -248.226949693266 Magnitude (Debye) : 4.14056 C -0.482745 0.596628 -0.844420 H -0.249013 0.054190 0.097768 H -0.562347 1.617766 -0.597969 H 0.378515 0.453439 -1.473121 C -1.822962 0.095671 -1.459797 O -1.958364 -0.643200 -2.420451 N -2.804046 0.633294 -0.768861 H -2.693911 0.822383 0.213309 C -4.259636 0.415387 -0.999536 H -4.724721 -0.214171 -0.261743 H -4.713304 1.385325 -0.933741 H -4.389088 -0.086969 -1.957876 NMA-30water-NPT-pos-1_01911 FINAL SINGLE POINT ENERGY -248.225017717792 Magnitude (Debye) : 4.17673 C -0.478945 0.604793 -0.849677 H -0.285767 0.065563 0.073695 H -0.564220 1.612440 -0.596878 H 0.400435 0.449924 -1.473105 C -1.824923 0.093874 -1.465222 O -1.954207 -0.644217 -2.421971 N -2.800008 0.618382 -0.765468 H -2.699842 0.812937 0.218265 C -4.260711 0.412153 -0.991967 H -4.725794 -0.189764 -0.233534 H -4.716018 1.394729 -0.931258 H -4.404995 -0.109320 -1.933496 NMA-30water-NPT-pos-1_01912 FINAL SINGLE POINT ENERGY -248.223786625833 Magnitude (Debye) : 4.21206 C -0.475320 0.611316 -0.855530 H -0.324041 0.075605 0.050652 H -0.568148 1.623576 -0.593328 H 0.419998 0.446345 -1.475021 C -1.825479 0.092960 -1.469420 O -1.949990 -0.645489 -2.424178 N -2.797868 0.603306 -0.761433 H -2.699137 0.809296 0.223236 C -4.261048 0.408922 -0.984731 H -4.725590 -0.169613 -0.199041 H -4.719762 1.403741 -0.932296 H -4.421367 -0.128558 -1.910536 NMA-30water-NPT-pos-1_01913 FINAL SINGLE POINT ENERGY -248.223488133564 Magnitude (Debye) : 4.23987 C -0.471921 0.616618 -0.862549 H -0.361300 0.080475 0.035422 H -0.573503 1.648373 -0.588669 H 0.434038 0.443584 -1.476638 C -1.824462 0.092958 -1.472521 O -1.945770 -0.647033 -2.427136 N -2.797767 0.588184 -0.756625 H -2.691708 0.811086 0.226698 C -4.260871 0.405879 -0.977555 H -4.723535 -0.152810 -0.160070 H -4.722531 1.409010 -0.937296 H -4.438123 -0.145284 -1.889955 NMA-30water-NPT-pos-1_01914 FINAL SINGLE POINT ENERGY -248.224027129221 Magnitude (Debye) : 4.25819 C -0.468874 0.621435 -0.870896 H -0.395769 0.078177 0.032024 H -0.579101 1.678830 -0.585359 H 0.440752 0.442236 -1.476553 C -1.821837 0.093839 -1.474730 O -1.941578 -0.648795 -2.430822 N -2.799694 0.573107 -0.750965 H -2.677954 0.817824 0.227149 C -4.260419 0.403042 -0.970101 H -4.718580 -0.137641 -0.119896 H -4.722930 1.408348 -0.946309 H -4.455067 -0.160114 -1.872084 NMA-30water-NPT-pos-1_01915 FINAL SINGLE POINT ENERGY -248.224870695413 Magnitude (Debye) : 4.27089 C -0.466371 0.626339 -0.880207 H -0.426433 0.070018 0.039251 H -0.583671 1.706223 -0.585786 H 0.440093 0.442441 -1.474431 C -1.817705 0.095542 -1.476275 O -1.937414 -0.650673 -2.435142 N -2.803473 0.558121 -0.744469 H -2.658699 0.829042 0.223611 C -4.259879 0.400285 -0.962074 H -4.709841 -0.122434 -0.082143 H -4.720406 1.401272 -0.959035 H -4.471813 -0.173509 -1.856494 NMA-30water-NPT-pos-1_01916 FINAL SINGLE POINT ENERGY -248.225485261351 Magnitude (Debye) : 4.28481 C -0.464693 0.631547 -0.889738 H -0.452519 0.059936 0.051632 H -0.586229 1.724072 -0.591523 H 0.433772 0.443832 -1.471037 C -1.812290 0.097989 -1.477369 O -1.933254 -0.652543 -2.439955 N -2.808776 0.543233 -0.737255 H -2.635117 0.844381 0.215840 C -4.259351 0.397367 -0.953288 H -4.697079 -0.106108 -0.049768 H -4.715278 1.389112 -0.974938 H -4.487778 -0.185746 -1.842142 NMA-30water-NPT-pos-1_01917 FINAL SINGLE POINT ENERGY -248.225822616807 Magnitude (Debye) : 4.30566 C -0.464187 0.637012 -0.898672 H -0.473169 0.052428 0.062658 H -0.586243 1.729113 -0.603144 H 0.424898 0.445610 -1.468033 C -1.805922 0.101087 -1.478197 O -1.929055 -0.654272 -2.445080 N -2.815141 0.528421 -0.729525 H -2.608640 0.863618 0.204202 C -4.258847 0.393993 -0.943685 H -4.680898 -0.088368 -0.024427 H -4.708591 1.374715 -0.993387 H -4.502241 -0.197038 -1.827714 NMA-30water-NPT-pos-1_01918 FINAL SINGLE POINT ENERGY -248.226171264553 Magnitude (Debye) : 4.33448 C -0.465176 0.642528 -0.906368 H -0.487520 0.050951 0.067295 H -0.583662 1.721434 -0.620262 H 0.417069 0.446748 -1.467453 C -1.799006 0.104719 -1.478924 O -1.924756 -0.655730 -2.450315 N -2.822004 0.513653 -0.721508 H -2.580889 0.886611 0.189311 C -4.258298 0.389888 -0.933324 H -4.662746 -0.069686 -0.006165 H -4.701740 1.361641 -1.013783 H -4.514462 -0.207710 -1.812021 NMA-30water-NPT-pos-1_01919 FINAL SINGLE POINT ENERGY -248.226548384022 Magnitude (Debye) : 4.36691 C -0.467824 0.647751 -0.912507 H -0.494906 0.057313 0.062955 H -0.578906 1.704524 -0.641590 H 0.412997 0.446324 -1.470873 C -1.791989 0.108726 -1.479722 O -1.920295 -0.656792 -2.455439 N -2.828752 0.498913 -0.713415 H -2.553672 0.913131 0.171623 C -4.257617 0.384908 -0.922365 H -4.644806 -0.051154 0.006639 H -4.695903 1.352867 -1.035582 H -4.523831 -0.218332 -1.794320 NMA-30water-NPT-pos-1_01920 FINAL SINGLE POINT ENERGY -248.226334379727 Magnitude (Debye) : 4.39513 C -0.472025 0.652193 -0.917162 H -0.495000 0.071601 0.049669 H -0.572804 1.685177 -0.665078 H 0.413237 0.443866 -1.478649 C -1.785345 0.112895 -1.480791 O -1.915623 -0.657333 -2.460248 N -2.834779 0.484226 -0.705398 H -2.528979 0.942698 0.151226 C -4.256769 0.379130 -0.911066 H -4.629746 -0.034218 0.016999 H -4.691487 1.349475 -1.058179 H -4.530008 -0.229747 -1.774472 NMA-30water-NPT-pos-1_01921 FINAL SINGLE POINT ENERGY -248.225314469136 Magnitude (Debye) : 4.41096 C -0.477399 0.655297 -0.920776 H -0.487855 0.092232 0.030077 H -0.566379 1.672374 -0.688340 H 0.415971 0.439515 -1.489789 C -1.779539 0.116968 -1.482361 O -1.910713 -0.657227 -2.464573 N -2.839548 0.469659 -0.697549 H -2.508860 0.974519 0.127935 C -4.255807 0.372853 -0.899738 H -4.620253 -0.020244 0.028528 H -4.687965 1.350162 -1.080723 H -4.532973 -0.242994 -1.752900 NMA-30water-NPT-pos-1_01922 FINAL SINGLE POINT ENERGY -248.224361136740 Magnitude (Debye) : 4.40842 C -0.483422 0.656705 -0.924033 H -0.473874 0.116132 0.009311 H -0.560453 1.673930 -0.709563 H 0.418015 0.433889 -1.502532 C -1.774988 0.120662 -1.484654 O -1.905559 -0.656356 -2.468285 N -2.842632 0.455304 -0.689908 H -2.495171 1.007571 0.101591 C -4.254859 0.366470 -0.888658 H -4.618354 -0.009958 0.044069 H -4.684208 1.351936 -1.102077 H -4.532995 -0.259140 -1.730369 NMA-30water-NPT-pos-1_01923 FINAL SINGLE POINT ENERGY -248.224501681735 Magnitude (Debye) : 4.38482 C -0.489599 0.656608 -0.927646 H -0.453683 0.139342 -0.005787 H -0.555295 1.691863 -0.728434 H 0.416238 0.427804 -1.515168 C -1.772027 0.123713 -1.487825 O -1.900166 -0.654624 -2.471309 N -2.843739 0.441264 -0.682489 H -2.489259 1.040800 0.072361 C -4.254090 0.360305 -0.877964 H -4.624773 -0.003028 0.064316 H -4.679052 1.351426 -1.120996 H -4.530515 -0.279047 -1.707643 NMA-30water-NPT-pos-1_01924 FINAL SINGLE POINT ENERGY -248.225788170474 Magnitude (Debye) : 4.34116 C -0.495569 0.655757 -0.932139 H -0.428005 0.158484 -0.009006 H -0.550711 1.720920 -0.746065 H 0.408590 0.421995 -1.526627 C -1.770876 0.125921 -1.491906 O -1.894551 -0.651981 -2.473630 N -2.842736 0.427628 -0.675297 H -2.491709 1.073341 0.040901 C -4.253669 0.354493 -0.867620 H -4.638712 0.001880 0.087415 H -4.671749 1.346041 -1.136423 H -4.526017 -0.303131 -1.685147 NMA-30water-NPT-pos-1_01925 FINAL SINGLE POINT ENERGY -248.227588795299 Magnitude (Debye) : 4.28249 C -0.501108 0.655029 -0.937618 H -0.397803 0.172640 0.001733 H -0.546457 1.752060 -0.763963 H 0.394570 0.416904 -1.536715 C -1.771633 0.127179 -1.496781 O -1.888745 -0.648436 -2.475300 N -2.839656 0.414465 -0.668341 H -2.502245 1.104673 0.008325 C -4.253725 0.348949 -0.857485 H -4.658183 0.006572 0.109876 H -4.662180 1.334638 -1.147759 H -4.519930 -0.331181 -1.662767 NMA-30water-NPT-pos-1_01926 FINAL SINGLE POINT ENERGY -248.228906122950 Magnitude (Debye) : 4.21720 C -0.506086 0.655021 -0.943702 H -0.364688 0.183883 0.022673 H -0.542498 1.776841 -0.783184 H 0.375271 0.412567 -1.546117 C -1.774268 0.127492 -1.502182 O -1.882788 -0.644069 -2.476431 N -2.834681 0.401826 -0.661624 H -2.519794 1.134614 -0.024005 C -4.254303 0.343395 -0.847407 H -4.680622 0.012696 0.128073 H -4.650882 1.317775 -1.155056 H -4.512584 -0.362330 -1.639882 NMA-30water-NPT-pos-1_01927 FINAL SINGLE POINT ENERGY -248.229086863425 Magnitude (Debye) : 4.15498 C -0.510434 0.655989 -0.949721 H -0.331016 0.195748 0.046381 H -0.538993 1.789665 -0.804127 H 0.353098 0.408618 -1.556223 C -1.778625 0.126962 -1.507730 O -1.876733 -0.639014 -2.477182 N -2.828105 0.389755 -0.655120 H -2.542722 1.163112 -0.054829 C -4.255329 0.337411 -0.837289 H -4.703486 0.021337 0.139438 H -4.638958 1.297617 -1.159113 H -4.504252 -0.395221 -1.615633 NMA-30water-NPT-pos-1_01928 FINAL SINGLE POINT ENERGY -248.228494809047 Magnitude (Debye) : 4.10432 C -0.514134 0.657960 -0.955031 H -0.299436 0.211298 0.065353 H -0.536206 1.788327 -0.826649 H 0.331132 0.404414 -1.568756 C -1.784452 0.125773 -1.512988 O -1.870642 -0.633452 -2.477754 N -2.820313 0.378323 -0.648759 H -2.569122 1.189898 -0.083318 C -4.256631 0.330518 -0.827112 H -4.724706 0.032874 0.143096 H -4.627847 1.277434 -1.161401 H -4.495250 -0.428304 -1.589295 NMA-30water-NPT-pos-1_01929 FINAL SINGLE POINT ENERGY -248.227727322462 Magnitude (Debye) : 4.07030 C -0.517188 0.660789 -0.959225 H -0.272287 0.232189 0.074247 H -0.534417 1.774068 -0.850236 H 0.312137 0.399298 -1.585162 C -1.791424 0.124148 -1.517526 O -1.864596 -0.627585 -2.478384 N -2.811761 0.367643 -0.642415 H -2.597025 1.214220 -0.109190 C -4.257986 0.322294 -0.816952 H -4.742999 0.047003 0.140067 H -4.618928 1.260534 -1.163750 H -4.486019 -0.460183 -1.560608 NMA-30water-NPT-pos-1_01930 FINAL SINGLE POINT ENERGY -248.226648536658 Magnitude (Debye) : 4.05357 C -0.519568 0.664146 -0.962236 H -0.251207 0.258551 0.070593 H -0.533865 1.751605 -0.874168 H 0.297519 0.392922 -1.605880 C -1.799171 0.122317 -1.520980 O -1.858692 -0.621617 -2.479331 N -2.802957 0.357870 -0.635924 H -2.624484 1.234836 -0.132546 C -4.259174 0.312512 -0.806998 H -4.758025 0.062879 0.133168 H -4.612990 1.248828 -1.167778 H -4.477155 -0.489906 -1.529946 NMA-30water-NPT-pos-1_01931 FINAL SINGLE POINT ENERGY -248.224528642079 Magnitude (Debye) : 4.05094 C -0.521196 0.667495 -0.964353 H -0.236890 0.289140 0.054919 H -0.534723 1.728841 -0.897733 H 0.286873 0.385476 -1.629932 C -1.807291 0.120482 -1.523068 O -1.853037 -0.615732 -2.480840 N -2.794431 0.349164 -0.629115 H -2.649615 1.250388 -0.153585 C -4.260011 0.301225 -0.797551 H -4.770331 0.079360 0.126539 H -4.609888 1.241791 -1.174341 H -4.469358 -0.517151 -1.498312 NMA-30water-NPT-pos-1_01932 FINAL SINGLE POINT ENERGY -248.221419508481 Magnitude (Debye) : 4.05688 C -0.521990 0.670225 -0.966174 H -0.228928 0.321533 0.030832 H -0.537085 1.715190 -0.920515 H 0.278443 0.377658 -1.655158 C -1.815370 0.118797 -1.523606 O -1.847728 -0.610079 -2.483114 N -2.786691 0.341646 -0.621846 H -2.670657 1.259932 -0.172289 C -4.260353 0.288734 -0.788951 H -4.780937 0.095358 0.124609 H -4.608642 1.236612 -1.183379 H -4.463343 -0.542257 -1.467149 NMA-30water-NPT-pos-1_01933 FINAL SINGLE POINT ENERGY -248.218484498375 Magnitude (Debye) : 4.06564 C -0.521958 0.671963 -0.968523 H -0.225717 0.352440 0.004947 H -0.540960 1.717600 -0.942640 H 0.270111 0.370414 -1.678949 C -1.823003 0.117364 -1.522506 O -1.842856 -0.604760 -2.486282 N -2.780185 0.335358 -0.614032 H -2.686085 1.263421 -0.188193 C -4.260123 0.275445 -0.781448 H -4.790557 0.110185 0.130550 H -4.607935 1.229444 -1.194200 H -4.459729 -0.566079 -1.438008 NMA-30water-NPT-pos-1_01934 FINAL SINGLE POINT ENERGY -248.216787855766 Magnitude (Debye) : 4.07337 C -0.521242 0.672904 -0.972295 H -0.224744 0.378417 -0.014216 H -0.546224 1.736289 -0.964642 H 0.260303 0.364637 -1.699021 C -1.829824 0.116229 -1.519785 O -1.838498 -0.599822 -2.490384 N -2.775273 0.330234 -0.605666 H -2.694750 1.261932 -0.200339 C -4.259332 0.261727 -0.775073 H -4.798822 0.123700 0.144927 H -4.606623 1.216854 -1.205953 H -4.458943 -0.589661 -1.412148 NMA-30water-NPT-pos-1_01935 FINAL SINGLE POINT ENERGY -248.216675732373 Magnitude (Debye) : 4.08016 C -0.520078 0.673737 -0.978183 H -0.223623 0.397110 -0.019492 H -0.552557 1.764668 -0.986949 H 0.248493 0.360894 -1.713960 C -1.835516 0.115375 -1.515553 O -1.834717 -0.595252 -2.495355 N -2.772193 0.326111 -0.596815 H -2.695998 1.257522 -0.207414 C -4.258065 0.247810 -0.769627 H -4.804126 0.136101 0.165520 H -4.604045 1.196805 -1.218016 H -4.461096 -0.613796 -1.390162 NMA-30water-NPT-pos-1_01936 FINAL SINGLE POINT ENERGY -248.217778461201 Magnitude (Debye) : 4.08997 C -0.518675 0.675213 -0.986317 H -0.221552 0.408424 -0.009451 H -0.559457 1.793520 -1.009531 H 0.235375 0.359252 -1.723481 C -1.839832 0.114729 -1.510007 O -1.831558 -0.590985 -2.501029 N -2.771052 0.322769 -0.587597 H -2.689733 1.252592 -0.208059 C -4.256420 0.233764 -0.764770 H -4.804274 0.147586 0.188449 H -4.600133 1.169068 -1.230234 H -4.465905 -0.638678 -1.371792 NMA-30water-NPT-pos-1_01937 FINAL SINGLE POINT ENERGY -248.219059914923 Magnitude (Debye) : 4.10758 C -0.517169 0.677837 -0.996159 H -0.219717 0.414403 0.010430 H -0.566337 1.814970 -1.031948 H 0.222772 0.359220 -1.728474 C -1.842606 0.114162 -1.503418 O -1.829052 -0.586913 -2.507156 N -2.771824 0.320000 -0.578159 H -2.676449 1.248892 -0.201284 C -4.254456 0.219513 -0.760140 H -4.797406 0.158131 0.209714 H -4.595415 1.135207 -1.243044 H -4.472694 -0.663835 -1.356033 NMA-30water-NPT-pos-1_01938 FINAL SINGLE POINT ENERGY -248.220037311626 Magnitude (Debye) : 4.13524 C -0.515678 0.681839 -1.006802 H -0.220149 0.417905 0.031300 H -0.572647 1.824210 -1.053604 H 0.213273 0.359834 -1.730771 C -1.843770 0.113512 -1.496113 O -1.827228 -0.582904 -2.513450 N -2.774368 0.317678 -0.568643 H -2.657251 1.246589 -0.186846 C -4.252183 0.204888 -0.755438 H -4.782683 0.167484 0.226346 H -4.590913 1.098153 -1.257423 H -4.480496 -0.688386 -1.341449 NMA-30water-NPT-pos-1_01939 FINAL SINGLE POINT ENERGY -248.221286628484 Magnitude (Debye) : 4.17054 C -0.514342 0.687219 -1.017360 H -0.224450 0.421407 0.045135 H -0.577961 1.819836 -1.073964 H 0.209506 0.359935 -1.732525 C -1.843364 0.112603 -1.488450 O -1.826119 -0.578820 -2.519622 N -2.778436 0.315781 -0.559183 H -2.633845 1.244070 -0.165370 C -4.249572 0.189720 -0.750481 H -4.760572 0.175285 0.236996 H -4.587876 1.061334 -1.274591 H -4.488215 -0.711473 -1.326584 NMA-30water-NPT-pos-1_01940 FINAL SINGLE POINT ENERGY -248.223145911633 Magnitude (Debye) : 4.20724 C -0.513280 0.693754 -1.027209 H -0.233265 0.426535 0.046796 H -0.582051 1.803837 -1.092704 H 0.213124 0.358606 -1.735248 C -1.841516 0.111273 -1.480776 O -1.825759 -0.574531 -2.525406 N -2.783678 0.314350 -0.549909 H -2.608417 1.238634 -0.138120 C -4.246578 0.173949 -0.745238 H -4.732839 0.181212 0.242137 H -4.587330 1.027439 -1.295384 H -4.494775 -0.732658 -1.310285 NMA-30water-NPT-pos-1_01941 FINAL SINGLE POINT ENERGY -248.224942851596 Magnitude (Debye) : 4.23814 C -0.512514 0.700958 -1.036076 H -0.246274 0.434029 0.034491 H -0.584939 1.781563 -1.109836 H 0.223984 0.355598 -1.739018 C -1.838426 0.109399 -1.473390 O -1.826185 -0.569925 -2.530572 N -2.789648 0.313412 -0.540971 H -2.583367 1.227618 -0.106566 C -4.243157 0.157696 -0.739866 H -4.702320 0.185108 0.243960 H -4.589650 0.997377 -1.319582 H -4.499254 -0.752152 -1.291892 NMA-30water-NPT-pos-1_01942 FINAL SINGLE POINT ENERGY -248.225508217292 Magnitude (Debye) : 4.25789 C -0.511954 0.708105 -1.044039 H -0.262300 0.443786 0.009803 H -0.586931 1.761246 -1.125785 H 0.240086 0.351448 -1.742459 C -1.834345 0.106911 -1.466518 O -1.827424 -0.564924 -2.534936 N -2.795846 0.312930 -0.532558 H -2.560951 1.209316 -0.071973 C -4.239291 0.141269 -0.734683 H -4.672475 0.187068 0.245836 H -4.594431 0.970123 -1.345643 H -4.500966 -0.770844 -1.271276 NMA-30water-NPT-pos-1_01943 FINAL SINGLE POINT ENERGY -248.224849787854 Magnitude (Debye) : 4.26431 C -0.511454 0.714419 -1.051469 H -0.279421 0.454911 -0.022280 H -0.588523 1.751934 -1.141332 H 0.258346 0.347221 -1.743536 C -1.829553 0.103805 -1.460311 O -1.829499 -0.559489 -2.538363 N -2.801761 0.312772 -0.524896 H -2.542941 1.183425 -0.035137 C -4.235001 0.125066 -0.730048 H -4.646654 0.187407 0.251161 H -4.600738 0.943516 -1.371097 H -4.499492 -0.790134 -1.248744 NMA-30water-NPT-pos-1_01944 FINAL SINGLE POINT ENERGY -248.224099679108 Magnitude (Debye) : 4.25795 C -0.510916 0.719447 -1.058960 H -0.295168 0.465863 -0.053700 H -0.590112 1.759265 -1.157228 H 0.275664 0.344089 -1.740525 C -1.824340 0.100144 -1.454848 O -1.832412 -0.553619 -2.540764 N -2.806915 0.312719 -0.518238 H -2.530370 1.151043 0.003748 C -4.230363 0.109469 -0.726193 H -4.627267 0.186508 0.261768 H -4.607512 0.915373 -1.393326 H -4.494634 -0.811590 -1.224825 NMA-30water-NPT-pos-1_01945 FINAL SINGLE POINT ENERGY -248.224192676425 Magnitude (Debye) : 4.24163 C -0.510332 0.723349 -1.067167 H -0.307040 0.474969 -0.075118 H -0.591689 1.781812 -1.173670 H 0.289751 0.342954 -1.732673 C -1.818979 0.096051 -1.450143 O -1.836147 -0.547348 -2.542080 N -2.810900 0.312501 -0.512842 H -2.523466 1.114291 0.045045 C -4.225499 0.094753 -0.723095 H -4.615248 0.184593 0.276825 H -4.613903 0.884278 -1.410284 H -4.486304 -0.836457 -1.200002 NMA-30water-NPT-pos-1_01946 FINAL SINGLE POINT ENERGY -248.225330331872 Magnitude (Debye) : 4.21983 C -0.509756 0.726755 -1.076479 H -0.313423 0.481452 -0.080024 H -0.592868 1.812090 -1.190138 H 0.299602 0.344196 -1.720425 C -1.813720 0.091697 -1.446162 O -1.840670 -0.540740 -2.542296 N -2.813402 0.311856 -0.508937 H -2.521794 1.075571 0.089357 C -4.220567 0.081024 -0.720500 H -4.610173 0.181607 0.293144 H -4.619480 0.849926 -1.420951 H -4.474419 -0.865166 -1.174496 NMA-30water-NPT-pos-1_01947 FINAL SINGLE POINT ENERGY -248.226861699234 Magnitude (Debye) : 4.19844 C -0.509232 0.730342 -1.086666 H -0.314328 0.486299 -0.068811 H -0.593198 1.840963 -1.205744 H 0.305646 0.347545 -1.705340 C -1.808778 0.087286 -1.442823 O -1.845944 -0.533881 -2.541448 N -2.814211 0.310603 -0.506672 H -2.524593 1.036607 0.136938 C -4.215725 0.068196 -0.718035 H -4.610805 0.177288 0.306619 H -4.624319 0.813136 -1.425542 H -4.458864 -0.897050 -1.148214 NMA-30water-NPT-pos-1_01948 FINAL SINGLE POINT ENERGY -248.227785708342 Magnitude (Debye) : 4.18361 C -0.508781 0.734568 -1.096920 H -0.311154 0.491891 -0.048342 H -0.592409 1.861149 -1.219669 H 0.309577 0.352120 -1.689758 C -1.804332 0.083038 -1.440007 O -1.851934 -0.526878 -2.539634 N -2.813215 0.308699 -0.506065 H -2.531131 0.997732 0.186970 C -4.211098 0.055999 -0.715332 H -4.615659 0.171326 0.313758 H -4.629000 0.775640 -1.425477 H -4.439551 -0.930438 -1.120900 NMA-30water-NPT-pos-1_01949 FINAL SINGLE POINT ENERGY -248.228206480172 Magnitude (Debye) : 4.18047 C -0.508426 0.739655 -1.106246 H -0.305771 0.500741 -0.027588 H -0.590497 1.868540 -1.231420 H 0.313766 0.356680 -1.676244 C -1.800513 0.079176 -1.437566 O -1.858617 -0.519851 -2.537005 N -2.810385 0.306234 -0.506977 H -2.540837 0.957912 0.237227 C -4.206741 0.044041 -0.712106 H -4.623387 0.163528 0.312648 H -4.634457 0.739668 -1.423095 H -4.416547 -0.963109 -1.092398 NMA-30water-NPT-pos-1_01950 FINAL SINGLE POINT ENERGY -248.229005588252 Magnitude (Debye) : 4.19216 C -0.508172 0.745600 -1.113818 H -0.299791 0.514569 -0.013909 H -0.587713 1.862402 -1.240935 H 0.320251 0.360069 -1.666839 C -1.797386 0.075912 -1.435327 O -1.865978 -0.512926 -2.533752 N -2.805784 0.303376 -0.509140 H -2.553126 0.915486 0.284440 C -4.202622 0.031910 -0.708211 H -4.632985 0.153917 0.303335 H -4.641627 0.707293 -1.421026 H -4.390189 -0.992891 -1.062881 NMA-30water-NPT-pos-1_01951 FINAL SINGLE POINT ENERGY -248.230541835815 Magnitude (Debye) : 4.21927 C -0.507937 0.752154 -1.119141 H -0.294299 0.534069 -0.011630 H -0.584533 1.845381 -1.248642 H 0.329674 0.361711 -1.662412 C -1.794955 0.073437 -1.433114 O -1.874000 -0.506232 -2.530082 N -2.799576 0.300298 -0.512222 H -2.567127 0.869086 0.325221 C -4.198636 0.019284 -0.703693 H -4.643919 0.142793 0.287833 H -4.650952 0.679659 -1.421326 H -4.361129 -1.018232 -1.032969 NMA-30water-NPT-pos-1_01952 FINAL SINGLE POINT ENERGY -248.231949153474 Magnitude (Debye) : 4.25959 C -0.507524 0.758800 -1.122072 H -0.289798 0.558993 -0.021849 H -0.581633 1.823437 -1.255518 H 0.340842 0.361838 -1.662492 C -1.793155 0.071903 -1.430772 O -1.882666 -0.499892 -2.526208 N -2.792028 0.297135 -0.515895 H -2.581508 0.818272 0.357075 C -4.194642 0.006011 -0.698818 H -4.656160 0.130732 0.269764 H -4.661964 0.656471 -1.424765 H -4.330309 -1.038585 -1.003712 NMA-30water-NPT-pos-1_01953 FINAL SINGLE POINT ENERGY -248.232290402093 Magnitude (Debye) : 4.30781 C -0.506673 0.764824 -1.122780 H -0.286174 0.588305 -0.042464 H -0.579825 1.805060 -1.263077 H 0.351261 0.361300 -1.665688 C -1.791863 0.071420 -1.428186 O -1.891948 -0.494016 -2.522323 N -2.783494 0.293953 -0.519890 H -2.594524 0.763766 0.379149 C -4.190491 -0.007869 -0.694011 H -4.669984 0.118488 0.253490 H -4.673251 0.636102 -1.430705 H -4.298861 -1.054568 -0.976475 NMA-30water-NPT-pos-1_01954 FINAL SINGLE POINT ENERGY -248.231614263713 Magnitude (Debye) : 4.35634 C -0.505170 0.769555 -1.121715 H -0.282648 0.620354 -0.068144 H -0.579890 1.798585 -1.273086 H 0.358207 0.361139 -1.670365 C -1.790909 0.072043 -1.425307 O -1.901801 -0.488693 -2.518582 N -2.774394 0.290763 -0.524022 H -2.604199 0.707300 0.392614 C -4.186062 -0.022168 -0.689712 H -4.685469 0.106781 0.242717 H -4.682858 0.616258 -1.437637 H -4.267964 -1.067841 -0.952724 NMA-30water-NPT-pos-1_01955 FINAL SINGLE POINT ENERGY -248.230653414873 Magnitude (Debye) : 4.39754 C -0.502946 0.772738 -1.119592 H -0.277808 0.653211 -0.090763 H -0.582292 1.807778 -1.286871 H 0.359705 0.362192 -1.675215 C -1.790096 0.073772 -1.422169 O -1.912165 -0.483984 -2.515106 N -2.765176 0.287537 -0.528187 H -2.608614 0.651243 0.400518 C -4.181301 -0.036624 -0.686208 H -4.701827 0.096030 0.239064 H -4.688890 0.594794 -1.443944 H -4.238711 -1.080630 -0.933765 NMA-30water-NPT-pos-1_01956 FINAL SINGLE POINT ENERGY -248.229881617586 Magnitude (Debye) : 4.42607 C -0.500110 0.774730 -1.117250 H -0.269995 0.685237 -0.101494 H -0.586953 1.829283 -1.304593 H 0.355076 0.364832 -1.679557 C -1.789222 0.076546 -1.418898 O -1.922964 -0.479912 -2.511971 N -2.756292 0.284252 -0.532314 H -2.606186 0.597980 0.406855 C -4.176240 -0.050993 -0.683556 H -4.717098 0.086191 0.241547 H -4.690001 0.570292 -1.448514 H -4.211988 -1.094961 -0.920485 NMA-30water-NPT-pos-1_01957 FINAL SINGLE POINT ENERGY -248.229590080605 Magnitude (Debye) : 4.44069 C -0.496882 0.776265 -1.115298 H -0.258235 0.715645 -0.095128 H -0.593327 1.854940 -1.325187 H 0.345116 0.368847 -1.683416 C -1.788093 0.080249 -1.415708 O -1.934113 -0.476464 -2.509218 N -2.748162 0.280929 -0.536262 H -2.595979 0.549222 0.414915 C -4.170965 -0.065140 -0.681629 H -4.728545 0.076812 0.247360 H -4.685677 0.542358 -1.451088 H -4.188423 -1.111842 -0.913176 NMA-30water-NPT-pos-1_01958 FINAL SINGLE POINT ENERGY -248.229384240628 Magnitude (Debye) : 4.44207 C -0.493473 0.778093 -1.113771 H -0.243133 0.744453 -0.073696 H -0.600661 1.876192 -1.346926 H 0.331951 0.373445 -1.687420 C -1.786543 0.084710 -1.412875 O -1.945520 -0.473585 -2.506858 N -2.741133 0.277647 -0.539726 H -2.577935 0.505585 0.425613 C -4.165535 -0.079092 -0.680207 H -4.733502 0.067254 0.253272 H -4.676320 0.511668 -1.452371 H -4.168380 -1.130850 -0.911519 NMA-30water-NPT-pos-1_01959 FINAL SINGLE POINT ENERGY -248.228711728439 Magnitude (Debye) : 4.43107 C -0.490041 0.780788 -1.112196 H -0.226695 0.771807 -0.045203 H -0.608225 1.886875 -1.368039 H 0.318537 0.377450 -1.692540 C -1.784451 0.089722 -1.410688 O -1.957083 -0.471192 -2.504868 N -2.735443 0.274520 -0.542240 H -2.552911 0.466819 0.437127 C -4.159912 -0.093025 -0.679070 H -4.730152 0.056935 0.256799 H -4.663146 0.479811 -1.453932 H -4.151987 -1.150375 -0.914723 NMA-30water-NPT-pos-1_01960 FINAL SINGLE POINT ENERGY -248.228044777160 Magnitude (Debye) : 4.40771 C -0.486692 0.784684 -1.109975 H -0.211286 0.797507 -0.019003 H -0.615434 1.884060 -1.387129 H 0.307782 0.379687 -1.699605 C -1.781765 0.095066 -1.409406 O -1.968693 -0.469181 -2.503207 N -2.731195 0.271649 -0.543298 H -2.522511 0.432382 0.446148 C -4.153943 -0.107187 -0.678056 H -4.717970 0.045508 0.256827 H -4.647879 0.448909 -1.457802 H -4.139153 -1.168359 -0.921750 NMA-30water-NPT-pos-1_01961 FINAL SINGLE POINT ENERGY -248.228432312591 Magnitude (Debye) : 4.37214 C -0.483457 0.789839 -1.106699 H -0.198793 0.821026 -0.002337 H -0.621917 1.868100 -1.403432 H 0.301510 0.379468 -1.708680 C -1.778525 0.100525 -1.409212 O -1.980240 -0.467445 -2.501820 N -2.728354 0.269088 -0.542512 H -2.488785 0.401880 0.449689 C -4.147404 -0.121798 -0.677124 H -4.697876 0.032945 0.253830 H -4.632222 0.421010 -1.465733 H -4.129581 -1.183126 -0.931539 NMA-30water-NPT-pos-1_01962 FINAL SINGLE POINT ENERGY -248.229805923280 Magnitude (Debye) : 4.32441 C -0.480268 0.795989 -1.102261 H -0.190310 0.841731 0.000886 H -0.627586 1.842552 -1.417034 H 0.299847 0.376921 -1.718662 C -1.774866 0.105901 -1.410195 O -1.991610 -0.465878 -2.500646 N -2.726753 0.266845 -0.539710 H -2.453874 0.375212 0.446379 C -4.140052 -0.136956 -0.676405 H -4.672098 0.019541 0.249746 H -4.617271 0.397433 -1.478301 H -4.122771 -1.193950 -0.943189 NMA-30water-NPT-pos-1_01963 FINAL SINGLE POINT ENERGY -248.230968443994 Magnitude (Debye) : 4.26488 C -0.476979 0.802566 -1.096836 H -0.186080 0.859084 -0.009747 H -0.632707 1.813928 -1.429041 H 0.301455 0.372917 -1.727448 C -1.771008 0.111023 -1.412334 O -2.002686 -0.464382 -2.499617 N -2.726118 0.264886 -0.534984 H -2.419677 0.352531 0.436980 C -4.131692 -0.152584 -0.676200 H -4.643732 0.005807 0.247449 H -4.603196 0.378432 -1.494364 H -4.118053 -1.201294 -0.956069 NMA-30water-NPT-pos-1_01964 FINAL SINGLE POINT ENERGY -248.230858409038 Magnitude (Debye) : 4.19428 C -0.473446 0.808803 -1.090841 H -0.185475 0.872808 -0.031118 H -0.637876 1.790566 -1.441482 H 0.304390 0.368682 -1.732638 C -1.767235 0.115750 -1.415520 O -2.013354 -0.462869 -2.498668 N -2.726120 0.263160 -0.528652 H -2.387604 0.334103 0.424270 C -4.122234 -0.168447 -0.676874 H -4.615980 -0.007749 0.249666 H -4.589433 0.363378 -1.511323 H -4.114644 -1.206705 -0.969849 NMA-30water-NPT-pos-1_01965 FINAL SINGLE POINT ENERGY -248.229706135568 Magnitude (Debye) : 4.11446 C -0.469638 0.813994 -1.084936 H -0.186973 0.883028 -0.056570 H -0.643689 1.779786 -1.456484 H 0.306996 0.365357 -1.732317 C -1.763865 0.119977 -1.419578 O -2.023515 -0.461260 -2.497749 N -2.726418 0.261611 -0.521195 H -2.358475 0.320130 0.412308 C -4.111723 -0.184209 -0.678681 H -4.591259 -0.020925 0.257573 H -4.575194 0.351285 -1.526005 H -4.111728 -1.212371 -0.984431 NMA-30water-NPT-pos-1_01966 FINAL SINGLE POINT ENERGY -248.228332197042 Magnitude (Debye) : 4.02976 C -0.465717 0.817821 -1.080040 H -0.188363 0.890358 -0.076712 H -0.650113 1.784148 -1.474766 H 0.308478 0.363676 -1.725596 C -1.761211 0.123640 -1.424290 O -2.033086 -0.459487 -2.496836 N -2.726683 0.260194 -0.513126 H -2.332731 0.310608 0.405094 C -4.100346 -0.199521 -0.681632 H -4.570658 -0.034035 0.269883 H -4.559939 0.341310 -1.535639 H -4.108515 -1.220391 -0.999790 NMA-30water-NPT-pos-1_01967 FINAL SINGLE POINT ENERGY -248.227729044351 Magnitude (Debye) : 3.94656 C -0.462019 0.820482 -1.077125 H -0.187588 0.895739 -0.082522 H -0.656125 1.800168 -1.494713 H 0.309141 0.363780 -1.712821 C -1.759546 0.126716 -1.429398 O -2.042009 -0.457498 -2.495930 N -2.726588 0.258880 -0.504869 H -2.310931 0.305271 0.405051 C -4.088368 -0.214116 -0.685491 H -4.554091 -0.047872 0.283224 H -4.543635 0.333037 -1.538513 H -4.104262 -1.231944 -1.015757 NMA-30water-NPT-pos-1_01968 FINAL SINGLE POINT ENERGY -248.228131347231 Magnitude (Debye) : 3.87130 C -0.458896 0.822516 -1.076724 H -0.184171 0.899951 -0.070514 H -0.660079 1.820895 -1.513111 H 0.310361 0.365163 -1.695479 C -1.759071 0.129224 -1.434613 O -2.050245 -0.455252 -2.495059 N -2.725791 0.257656 -0.496674 H -2.294167 0.303606 0.412142 C -4.076054 -0.227882 -0.689886 H -4.540912 -0.063438 0.293501 H -4.526798 0.326563 -1.534257 H -4.098255 -1.246769 -1.031881 NMA-30water-NPT-pos-1_01969 FINAL SINGLE POINT ENERGY -248.228619226848 Magnitude (Debye) : 3.80787 C -0.456576 0.824530 -1.078611 H -0.179858 0.903207 -0.045343 H -0.660392 1.839447 -1.526671 H 0.314271 0.366782 -1.675802 C -1.759894 0.131222 -1.439615 O -2.057768 -0.452729 -2.494268 N -2.723946 0.256513 -0.488637 H -2.283956 0.304944 0.424274 C -4.063600 -0.240871 -0.694427 H -4.530492 -0.081652 0.297318 H -4.510424 0.322448 -1.523814 H -4.089807 -1.263270 -1.047472 NMA-30water-NPT-pos-1_01970 FINAL SINGLE POINT ENERGY -248.228808602376 Magnitude (Debye) : 3.75896 C -0.455149 0.827006 -1.082047 H -0.177586 0.905255 -0.016507 H -0.655985 1.851002 -1.533086 H 0.323043 0.367433 -1.656100 C -1.762022 0.132800 -1.444072 O -2.064569 -0.449929 -2.493618 N -2.720764 0.255445 -0.480781 H -2.281666 0.308588 0.438557 C -4.051120 -0.253247 -0.698788 H -4.522541 -0.103154 0.292855 H -4.495812 0.321543 -1.509148 H -4.078287 -1.279155 -1.061818 NMA-30water-NPT-pos-1_01971 FINAL SINGLE POINT ENERGY -248.229542883256 Magnitude (Debye) : 3.72792 C -0.454597 0.830176 -1.086232 H -0.180003 0.905754 0.006753 H -0.646422 1.853384 -1.531437 H 0.337850 0.366327 -1.637947 C -1.765362 0.134072 -1.447663 O -2.070651 -0.446870 -2.493171 N -2.716064 0.254432 -0.473135 H -2.287897 0.313951 0.452577 C -4.038640 -0.265201 -0.702761 H -4.517217 -0.128232 0.280216 H -4.484255 0.324675 -1.492672 H -4.063174 -1.292241 -1.074470 NMA-30water-NPT-pos-1_01972 FINAL SINGLE POINT ENERGY -248.231364847236 Magnitude (Debye) : 3.71942 C -0.454778 0.833962 -1.090572 H -0.188745 0.904485 0.018184 H -0.631914 1.847152 -1.522274 H 0.358025 0.363560 -1.621669 C -1.769733 0.135165 -1.450109 O -2.076025 -0.443592 -2.492983 N -2.709807 0.253442 -0.465779 H -2.302168 0.320666 0.465160 C -4.026134 -0.276852 -0.706298 H -4.515114 -0.156832 0.261374 H -4.476636 0.332182 -1.476490 H -4.044116 -1.301105 -1.085452 NMA-30water-NPT-pos-1_01973 FINAL SINGLE POINT ENERGY -248.233563041153 Magnitude (Debye) : 3.73774 C -0.455441 0.837978 -1.094722 H -0.204363 0.901406 0.015122 H -0.613271 1.835616 -1.507579 H 0.381046 0.360118 -1.606516 C -1.774887 0.136207 -1.451205 O -2.080715 -0.440138 -2.493096 N -2.702111 0.252420 -0.458857 H -2.322964 0.328654 0.476567 C -4.013568 -0.288182 -0.709525 H -4.517136 -0.188645 0.239735 H -4.473073 0.343475 -1.461741 H -4.020977 -1.305453 -1.095355 NMA-30water-NPT-pos-1_01974 FINAL SINGLE POINT ENERGY -248.234911004807 Magnitude (Debye) : 3.78401 C -0.456289 0.841596 -1.098546 H -0.226428 0.896630 -0.001560 H -0.591786 1.824541 -1.490552 H 0.403405 0.357402 -1.591361 C -1.780538 0.137313 -1.450862 O -2.084758 -0.436543 -2.493533 N -2.693236 0.251295 -0.452536 H -2.348091 0.338125 0.488155 C -4.000957 -0.299007 -0.712679 H -4.524145 -0.223267 0.219181 H -4.472824 0.356913 -1.448425 H -3.993844 -1.306180 -1.105306 NMA-30water-NPT-pos-1_01975 FINAL SINGLE POINT ENERGY -248.234853928980 Magnitude (Debye) : 3.85416 C -0.457090 0.844110 -1.102112 H -0.253653 0.890401 -0.027457 H -0.568913 1.820774 -1.474922 H 0.421767 0.356616 -1.575400 C -1.786381 0.138574 -1.449126 O -2.088196 -0.432828 -2.494290 N -2.683537 0.249989 -0.446946 H -2.375226 0.349481 0.501493 C -3.988400 -0.309021 -0.715976 H -4.536349 -0.260357 0.202689 H -4.474526 0.370139 -1.435783 H -3.963008 -1.305073 -1.116777 NMA-30water-NPT-pos-1_01976 FINAL SINGLE POINT ENERGY -248.233690919951 Magnitude (Debye) : 3.93870 C -0.457771 0.845022 -1.105757 H -0.284082 0.883078 -0.054815 H -0.545803 1.829209 -1.463620 H 0.433852 0.358352 -1.558527 C -1.792104 0.140054 -1.446190 O -2.091077 -0.428986 -2.495331 N -2.673409 0.248434 -0.442085 H -2.402436 0.363130 0.517191 C -3.976100 -0.317900 -0.719488 H -4.552670 -0.299687 0.191140 H -4.476623 0.380707 -1.422915 H -3.928919 -1.304132 -1.131240 NMA-30water-NPT-pos-1_01977 FINAL SINGLE POINT ENERGY -248.231886901800 Magnitude (Debye) : 4.02468 C -0.458427 0.844320 -1.110065 H -0.315532 0.875101 -0.073966 H -0.523055 1.849622 -1.457538 H 0.438901 0.362394 -1.541385 C -1.797394 0.141786 -1.442378 O -2.093441 -0.424989 -2.496583 N -2.663245 0.246585 -0.437775 H -2.428383 0.379278 0.534124 C -3.964337 -0.325440 -0.723109 H -4.570588 -0.341033 0.183160 H -4.477779 0.386699 -1.409287 H -3.892181 -1.304651 -1.149706 NMA-30water-NPT-pos-1_01978 FINAL SINGLE POINT ENERGY -248.229781278455 Magnitude (Debye) : 4.09909 C -0.459250 0.842501 -1.115554 H -0.346314 0.866922 -0.077218 H -0.500983 1.876505 -1.455529 H 0.437806 0.367711 -1.525210 C -1.801951 0.143781 -1.438104 O -2.095318 -0.420793 -2.497950 N -2.653411 0.244426 -0.433690 H -2.452180 0.397820 0.549688 C -3.953391 -0.331653 -0.726641 H -4.586704 -0.384004 0.176077 H -4.477151 0.387130 -1.394997 H -3.853590 -1.306516 -1.172351 NMA-30water-NPT-pos-1_01979 FINAL SINGLE POINT ENERGY -248.227333392780 Magnitude (Debye) : 4.15227 C -0.460441 0.840313 -1.122219 H -0.375654 0.858919 -0.063633 H -0.480010 1.902141 -1.455556 H 0.432913 0.372582 -1.511543 C -1.805498 0.146037 -1.433816 O -2.096723 -0.416350 -2.499320 N -2.644249 0.241968 -0.429463 H -2.473095 0.418426 0.560923 C -3.943452 -0.336794 -0.729895 H -4.597659 -0.427968 0.167237 H -4.474546 0.382136 -1.380830 H -3.814192 -1.308181 -1.198423 NMA-30water-NPT-pos-1_01980 FINAL SINGLE POINT ENERGY -248.224229394456 Magnitude (Debye) : 4.18041 C -0.462179 0.838466 -1.129422 H -0.403246 0.851411 -0.039680 H -0.460804 1.919799 -1.455798 H 0.427388 0.374944 -1.501845 C -1.807800 0.148549 -1.429931 O -2.097653 -0.411624 -2.500586 N -2.636062 0.239226 -0.424799 H -2.490381 0.440726 0.565729 C -3.934561 -0.341284 -0.732752 H -4.600912 -0.472126 0.154943 H -4.470433 0.372925 -1.368144 H -3.775270 -1.307349 -1.226504 NMA-30water-NPT-pos-1_01981 FINAL SINGLE POINT ENERGY -248.221214235027 Magnitude (Debye) : 4.18537 C -0.464602 0.837446 -1.136253 H -0.428548 0.844714 -0.014948 H -0.444157 1.925355 -1.455178 H 0.424057 0.372995 -1.497046 C -1.808690 0.151316 -1.426787 O -2.098094 -0.406594 -2.501650 N -2.629096 0.236207 -0.419563 H -2.503287 0.464542 0.563634 C -3.926600 -0.345600 -0.735178 H -4.595205 -0.515654 0.138884 H -4.465822 0.361514 -1.358599 H -3.738214 -1.301926 -1.254955 NMA-30water-NPT-pos-1_01982 FINAL SINGLE POINT ENERGY -248.219497033739 Magnitude (Debye) : 4.17285 C -0.467725 0.837422 -1.141929 H -0.450606 0.839150 0.002249 H -0.430797 1.917745 -1.453490 H 0.424089 0.365859 -1.497161 C -1.808100 0.154344 -1.424618 O -2.098023 -0.401255 -2.502436 N -2.623524 0.232893 -0.413815 H -2.511183 0.490075 0.555970 C -3.919331 -0.350149 -0.737236 H -4.580761 -0.557887 0.120208 H -4.461944 0.350188 -1.353697 H -3.704347 -1.290751 -1.282366 NMA-30water-NPT-pos-1_01983 FINAL SINGLE POINT ENERGY -248.219445630881 Magnitude (Debye) : 4.15002 C -0.471380 0.838223 -1.145952 H -0.468274 0.835014 0.006761 H -0.421229 1.899029 -1.451399 H 0.426363 0.353942 -1.501234 C -1.806076 0.157638 -1.423549 O -2.097421 -0.395618 -2.502901 N -2.619428 0.229247 -0.407789 H -2.513696 0.517930 0.545442 C -3.912476 -0.355168 -0.739094 H -4.559243 -0.598472 0.101345 H -4.459785 0.340786 -1.354185 H -3.674739 -1.273964 -1.307856 NMA-30water-NPT-pos-1_01984 FINAL SINGLE POINT ENERGY -248.220444057908 Magnitude (Debye) : 4.12284 C -0.475264 0.839365 -1.148117 H -0.480490 0.832538 -0.003096 H -0.415610 1.874279 -1.450421 H 0.428061 0.338696 -1.507690 C -1.802787 0.161196 -1.423604 O -2.096278 -0.389701 -2.503037 N -2.616800 0.225221 -0.401814 H -2.510832 0.548909 0.535051 C -3.905793 -0.360664 -0.741021 H -4.533423 -0.637451 0.085528 H -4.459664 0.334104 -1.359576 H -3.650060 -1.253028 -1.331239 NMA-30water-NPT-pos-1_01985 FINAL SINGLE POINT ENERGY -248.221676835420 Magnitude (Debye) : 4.09231 C -0.479034 0.840161 -1.148469 H -0.486454 0.831868 -0.025574 H -0.413680 1.850877 -1.452787 H 0.425977 0.322003 -1.514880 C -1.798497 0.165002 -1.424721 O -2.094596 -0.383525 -2.502875 N -2.615529 0.220799 -0.396188 H -2.503080 0.583492 0.526586 C -3.899154 -0.366433 -0.743312 H -4.506418 -0.675113 0.075884 H -4.461142 0.329762 -1.368091 H -3.630501 -1.230477 -1.353021 NMA-30water-NPT-pos-1_01986 FINAL SINGLE POINT ENERGY -248.222913018900 Magnitude (Debye) : 4.05391 C -0.482393 0.839936 -1.147315 H -0.485730 0.833058 -0.055436 H -0.414879 1.836344 -1.460895 H 0.417717 0.305583 -1.521544 C -1.793543 0.169028 -1.426761 O -2.092385 -0.377114 -2.502481 N -2.615413 0.216030 -0.391082 H -2.491472 0.621275 0.519543 C -3.892586 -0.372162 -0.746171 H -4.480642 -0.711589 0.074186 H -4.463315 0.326612 -1.377110 H -3.615802 -1.209408 -1.374187 NMA-30water-NPT-pos-1_01987 FINAL SINGLE POINT ENERGY -248.224096303547 Magnitude (Debye) : 4.00129 C -0.485132 0.838353 -1.145284 H -0.478256 0.836119 -0.084157 H -0.418645 1.834721 -1.476207 H 0.402354 0.290609 -1.527079 C -1.788292 0.173238 -1.429512 O -2.089658 -0.370489 -2.501948 N -2.616163 0.211046 -0.386535 H -2.477544 0.660766 0.511360 C -3.886268 -0.377583 -0.749606 H -4.457013 -0.746363 0.079911 H -4.465287 0.323366 -1.383881 H -3.605435 -1.192746 -1.395751 NMA-30water-NPT-pos-1_01988 FINAL SINGLE POINT ENERGY -248.225179647636 Magnitude (Debye) : 3.93048 C -0.487137 0.835620 -1.143261 H -0.464246 0.841131 -0.101651 H -0.424681 1.844102 -1.498223 H 0.380660 0.277506 -1.531633 C -1.783108 0.177602 -1.432689 O -2.086426 -0.363686 -2.501399 N -2.617433 0.206024 -0.382540 H -2.463137 0.699797 0.498802 C -3.880462 -0.382587 -0.753440 H -4.435022 -0.778128 0.090343 H -4.466536 0.319119 -1.386147 H -3.598880 -1.182447 -1.418170 NMA-30water-NPT-pos-1_01989 FINAL SINGLE POINT ENERGY -248.226432916032 Magnitude (Debye) : 3.84364 C -0.488404 0.832365 -1.142015 H -0.444081 0.848326 -0.100752 H -0.432863 1.858032 -1.524540 H 0.355014 0.265860 -1.536046 C -1.778326 0.182096 -1.435949 O -2.082695 -0.356752 -2.500977 N -2.618864 0.201138 -0.379133 H -2.450111 0.736261 0.479475 C -3.875399 -0.387259 -0.757412 H -4.413521 -0.805165 0.101703 H -4.467093 0.313619 -1.382546 H -3.595844 -1.178964 -1.440894 NMA-30water-NPT-pos-1_01990 FINAL SINGLE POINT ENERGY -248.227546360485 Magnitude (Debye) : 3.74901 C -0.489023 0.829345 -1.141725 H -0.418453 0.857938 -0.082128 H -0.442962 1.869171 -1.551883 H 0.328971 0.254517 -1.541620 C -1.774229 0.186707 -1.438910 O -2.078463 -0.349744 -2.500834 N -2.620119 0.196505 -0.376450 H -2.440073 0.768772 0.452755 C -3.871204 -0.391834 -0.761283 H -4.391583 -0.825944 0.110518 H -4.467563 0.307325 -1.372746 H -3.596294 -1.181292 -1.462382 NMA-30water-NPT-pos-1_01991 FINAL SINGLE POINT ENERGY -248.227705274947 Magnitude (Debye) : 3.65868 C -0.489097 0.827208 -1.141933 H -0.388672 0.869888 -0.054053 H -0.454484 1.871996 -1.577178 H 0.306349 0.242027 -1.549693 C -1.771040 0.191422 -1.441198 O -2.073728 -0.342728 -2.501115 N -2.620924 0.192159 -0.374728 H -2.434177 0.797104 0.420029 C -3.867871 -0.396602 -0.764889 H -4.369018 -0.839635 0.114582 H -4.469031 0.301302 -1.357380 H -3.600302 -1.187514 -1.480595 NMA-30water-NPT-pos-1_01992 FINAL SINGLE POINT ENERGY -248.227099674556 Magnitude (Debye) : 3.58600 C -0.488639 0.826362 -1.141964 H -0.356621 0.883676 -0.027241 H -0.466679 1.863791 -1.598191 H 0.289932 0.227446 -1.561039 C -1.768922 0.196210 -1.442501 O -2.068491 -0.335759 -2.501942 N -2.621086 0.188039 -0.374266 H -2.433050 0.822303 0.384361 C -3.865298 -0.401816 -0.768147 H -4.346520 -0.846379 0.113428 H -4.472834 0.296959 -1.337779 H -3.607833 -1.195523 -1.493680 NMA-30water-NPT-pos-1_01993 FINAL SINGLE POINT ENERGY -248.226674418023 Magnitude (Debye) : 3.54269 C -0.487522 0.826888 -1.141310 H -0.324359 0.898533 -0.010394 H -0.478631 1.844747 -1.613859 H 0.280412 0.211119 -1.575365 C -1.767978 0.201017 -1.442625 O -2.062767 -0.328879 -2.503403 N -2.620508 0.184023 -0.375357 H -2.436908 0.846341 0.349567 C -3.863343 -0.407606 -0.771063 H -4.325592 -0.847343 0.108421 H -4.480178 0.295606 -1.315527 H -3.618627 -1.203599 -1.500536 NMA-30water-NPT-pos-1_01994 FINAL SINGLE POINT ENERGY -248.226919075472 Magnitude (Debye) : 3.53551 C -0.485514 0.828523 -1.139742 H -0.293726 0.913635 -0.008590 H -0.489370 1.817836 -1.624504 H 0.276360 0.194813 -1.591250 C -1.768235 0.205756 -1.441521 O -2.056581 -0.322102 -2.505540 N -2.619175 0.179994 -0.378188 H -2.445836 0.871157 0.318857 C -3.861891 -0.413921 -0.773723 H -4.308270 -0.844538 0.102475 H -4.491652 0.297922 -1.291969 H -3.632148 -1.210772 -1.501124 NMA-30water-NPT-pos-1_01995 FINAL SINGLE POINT ENERGY -248.227486447001 Magnitude (Debye) : 3.56368 C -0.482367 0.830715 -1.137267 H -0.266073 0.928259 -0.023135 H -0.498000 1.788484 -1.631940 H 0.275193 0.181040 -1.606647 C -1.769629 0.210311 -1.439284 O -2.049969 -0.315417 -2.508346 N -2.617134 0.175928 -0.382749 H -2.460079 0.897384 0.293601 C -3.860904 -0.420522 -0.776248 H -4.296604 -0.840316 0.099242 H -4.506853 0.303556 -1.267888 H -3.647630 -1.216969 -1.496529 NMA-30water-NPT-pos-1_01996 FINAL SINGLE POINT ENERGY -248.227786197754 Magnitude (Debye) : 3.61850 C -0.477929 0.832767 -1.134088 H -0.242047 0.941918 -0.051606 H -0.503841 1.763597 -1.639188 H 0.274382 0.172114 -1.619576 C -1.771989 0.214560 -1.436147 O -2.042967 -0.308788 -2.511764 N -2.614497 0.171935 -0.388810 H -2.480031 0.923671 0.273032 C -3.860462 -0.427046 -0.778685 H -4.291936 -0.836612 0.101711 H -4.524372 0.311121 -1.243534 H -3.664165 -1.222987 -1.488778 NMA-30water-NPT-pos-1_01997 FINAL SINGLE POINT ENERGY -248.227336850418 Magnitude (Debye) : 3.68612 C -0.472226 0.834059 -1.130653 H -0.221342 0.954535 -0.087747 H -0.506516 1.749332 -1.649391 H 0.272267 0.169439 -1.628690 C -1.775032 0.218396 -1.432446 O -2.035613 -0.302173 -2.515698 N -2.611463 0.168220 -0.395988 H -2.505878 0.947174 0.255089 C -3.860760 -0.433118 -0.780902 H -4.294236 -0.834255 0.110774 H -4.542181 0.318629 -1.218937 H -3.680879 -1.230181 -1.480380 NMA-30water-NPT-pos-1_01998 FINAL SINGLE POINT ENERGY -248.226017202259 Magnitude (Debye) : 3.75230 C -0.465496 0.834300 -1.127745 H -0.202539 0.966627 -0.121789 H -0.505883 1.748220 -1.664051 H 0.268429 0.173179 -1.633577 C -1.778370 0.221752 -1.428594 O -2.027939 -0.295534 -2.520030 N -2.608326 0.164991 -0.403837 H -2.537223 0.964806 0.237655 C -3.862048 -0.438468 -0.782576 H -4.301965 -0.832859 0.124771 H -4.558192 0.324100 -1.194265 H -3.697107 -1.239848 -1.473624 NMA-30water-NPT-pos-1_01999 FINAL SINGLE POINT ENERGY -248.224470609441 Magnitude (Debye) : 3.80668 C -0.458171 0.833644 -1.126361 H -0.183501 0.979249 -0.142788 H -0.501900 1.757935 -1.681950 H 0.263778 0.182172 -1.634863 C -1.781534 0.224608 -1.425046 O -2.019977 -0.288846 -2.524632 N -2.605473 0.162375 -0.411931 H -2.572973 0.974414 0.219467 C -3.864546 -0.442995 -0.783312 H -4.312603 -0.831348 0.140379 H -4.570775 0.326105 -1.170047 H -3.712539 -1.252446 -1.469821 NMA-30water-NPT-pos-1_02000 FINAL SINGLE POINT ENERGY -248.223712826496 Magnitude (Debye) : 3.84424 C -0.450729 0.832604 -1.127214 H -0.162809 0.993299 -0.144061 H -0.494575 1.773006 -1.699815 H 0.260422 0.194073 -1.634095 C -1.784026 0.226990 -1.422264 O -2.011753 -0.282096 -2.529385 N -2.603343 0.160382 -0.419912 H -2.611490 0.975486 0.200538 C -3.868366 -0.446790 -0.782798 H -4.323464 -0.828680 0.154100 H -4.579106 0.324112 -1.147240 H -3.727233 -1.267101 -1.468905 NMA-30water-NPT-pos-1_02001 FINAL SINGLE POINT ENERGY -248.223299649057 Magnitude (Debye) : 3.86423 C -0.443506 0.831878 -1.130245 H -0.141323 1.008501 -0.127853 H -0.484032 1.787624 -1.713958 H 0.261199 0.205816 -1.633336 C -1.785375 0.228958 -1.420674 O -2.003294 -0.275287 -2.534188 N -2.602370 0.158889 -0.427526 H -2.650902 0.969362 0.182170 C -3.873479 -0.450097 -0.780891 H -4.332353 -0.824322 0.163428 H -4.583346 0.318620 -1.127166 H -3.741482 -1.281771 -1.469649 NMA-30water-NPT-pos-1_02002 FINAL SINGLE POINT ENERGY -248.222399435836 Magnitude (Debye) : 3.86905 C -0.436627 0.832135 -1.134743 H -0.121878 1.023268 -0.103394 H -0.470569 1.797482 -1.721573 H 0.268709 0.214542 -1.634412 C -1.785197 0.230582 -1.420620 O -1.994630 -0.268433 -2.538970 N -2.602921 0.157676 -0.434635 H -2.689419 0.958912 0.166645 C -3.879728 -0.453232 -0.777623 H -4.337944 -0.818421 0.167442 H -4.584612 0.311089 -1.111369 H -3.755628 -1.293987 -1.470327 NMA-30water-NPT-pos-1_02003 FINAL SINGLE POINT ENERGY -248.221679929647 Magnitude (Debye) : 3.86309 C -0.430038 0.833801 -1.139867 H -0.107556 1.035542 -0.080990 H -0.454635 1.800451 -1.721336 H 0.284007 0.218753 -1.637999 C -1.783247 0.231940 -1.422319 O -1.985802 -0.261556 -2.543702 N -2.605245 0.156497 -0.441210 H -2.725561 0.947603 0.156492 C -3.886867 -0.456496 -0.773173 H -4.339920 -0.811772 0.166946 H -4.584695 0.303589 -1.101372 H -3.769912 -1.301706 -1.469432 NMA-30water-NPT-pos-1_02004 FINAL SINGLE POINT ENERGY -248.222229147717 Magnitude (Debye) : 3.85048 C -0.423543 0.836927 -1.144992 H -0.100480 1.043578 -0.068185 H -0.436778 1.796703 -1.713585 H 0.305812 0.218957 -1.643158 C -1.779440 0.233109 -1.425821 O -1.976861 -0.254684 -2.548389 N -2.609446 0.155178 -0.447276 H -2.758092 0.938099 0.153458 C -3.894608 -0.460067 -0.767832 H -4.338954 -0.805650 0.164309 H -4.585489 0.298163 -1.098353 H -3.784385 -1.303921 -1.466159 NMA-30water-NPT-pos-1_02005 FINAL SINGLE POINT ENERGY -248.224150740888 Magnitude (Debye) : 3.83271 C -0.416870 0.841196 -1.149758 H -0.101527 1.046275 -0.068790 H -0.417575 1.788677 -1.700268 H 0.330923 0.217237 -1.647764 C -1.773847 0.234166 -1.430999 O -1.967863 -0.247854 -2.553078 N -2.615488 0.153698 -0.452872 H -2.785791 0.931110 0.157628 C -3.902697 -0.463935 -0.761963 H -4.336490 -0.801529 0.162934 H -4.588274 0.296020 -1.102759 H -3.798887 -1.300945 -1.460626 NMA-30water-NPT-pos-1_02006 FINAL SINGLE POINT ENERGY -248.226709206854 Magnitude (Debye) : 3.80834 C -0.409779 0.846030 -1.153999 H -0.110400 1.043276 -0.082957 H -0.397561 1.780778 -1.684666 H 0.355512 0.216143 -1.649489 C -1.766672 0.235196 -1.437555 O -1.958868 -0.241112 -2.557850 N -2.623214 0.152188 -0.458028 H -2.807297 0.925352 0.167360 C -3.910976 -0.467881 -0.755938 H -4.334272 -0.800643 0.166231 H -4.593234 0.296958 -1.114022 H -3.813084 -1.294384 -1.453849 NMA-30water-NPT-pos-1_02007 FINAL SINGLE POINT ENERGY -248.229068723697 Magnitude (Debye) : 3.77505 C -0.402164 0.850747 -1.157730 H -0.125739 1.035000 -0.107244 H -0.377167 1.778344 -1.670639 H 0.376351 0.217718 -1.646653 C -1.758214 0.236286 -1.445068 O -1.949927 -0.234518 -2.562814 N -2.632363 0.150854 -0.462789 H -2.821272 0.918574 0.180067 C -3.919408 -0.471545 -0.750032 H -4.333660 -0.803493 0.176228 H -4.599519 0.299414 -1.130550 H -3.826520 -1.286797 -1.447468 NMA-30water-NPT-pos-1_02008 FINAL SINGLE POINT ENERGY -248.230759843716 Magnitude (Debye) : 3.73221 C -0.394106 0.854776 -1.161221 H -0.145243 1.022672 -0.134593 H -0.356726 1.785544 -1.661292 H 0.391540 0.222966 -1.638663 C -1.748824 0.237528 -1.453053 O -1.941081 -0.228145 -2.568091 N -2.642575 0.149884 -0.467259 H -2.826742 0.908814 0.193270 C -3.928072 -0.474561 -0.744360 H -4.335108 -0.809545 0.192508 H -4.605804 0.301112 -1.150040 H -3.838729 -1.281004 -1.443196 NMA-30water-NPT-pos-1_02009 FINAL SINGLE POINT ENERGY -248.231747837467 Magnitude (Debye) : 3.68254 C -0.385851 0.857886 -1.165034 H -0.166066 1.008155 -0.155161 H -0.336579 1.803039 -1.657593 H 0.400819 0.231682 -1.626107 C -1.738885 0.239004 -1.461034 O -1.932365 -0.222069 -2.573800 N -2.653426 0.149391 -0.471614 H -2.823375 0.895202 0.205382 C -3.937099 -0.476690 -0.738903 H -4.338154 -0.817359 0.212291 H -4.610952 0.299891 -1.169974 H -3.849348 -1.279148 -1.442058 NMA-30water-NPT-pos-1_02010 FINAL SINGLE POINT ENERGY -248.232633531922 Magnitude (Debye) : 3.63221 C -0.377728 0.860283 -1.169790 H -0.185774 0.993363 -0.159667 H -0.317199 1.827409 -1.658073 H 0.405625 0.242448 -1.610634 C -1.728782 0.240774 -1.468604 O -1.923800 -0.216360 -2.580038 N -2.664453 0.149392 -0.476101 H -2.811530 0.878183 0.216090 C -3.946594 -0.477897 -0.733617 H -4.341876 -0.825099 0.231612 H -4.614461 0.294327 -1.188112 H -3.858200 -1.281927 -1.443782 NMA-30water-NPT-pos-1_02011 FINAL SINGLE POINT ENERGY -248.233528450223 Magnitude (Debye) : 3.58914 C -0.370035 0.862517 -1.175656 H -0.203434 0.979435 -0.144962 H -0.299181 1.852956 -1.659856 H 0.408863 0.252855 -1.594600 C -1.718896 0.242861 -1.475468 O -1.915399 -0.211064 -2.586866 N -2.675199 0.149833 -0.481022 H -2.792120 0.859253 0.226291 C -3.956579 -0.478347 -0.728528 H -4.345439 -0.831086 0.246769 H -4.616647 0.284045 -1.202838 H -3.865296 -1.288454 -1.446749 NMA-30water-NPT-pos-1_02012 FINAL SINGLE POINT ENERGY -248.233506951582 Magnitude (Debye) : 3.56068 C -0.363001 0.865246 -1.182077 H -0.219578 0.966539 -0.116565 H -0.283109 1.874135 -1.660044 H 0.414136 0.260103 -1.580438 C -1.709597 0.245239 -1.481460 O -1.907170 -0.206202 -2.594297 N -2.685245 0.150630 -0.486685 H -2.766344 0.840265 0.237546 C -3.966973 -0.478329 -0.723754 H -4.348429 -0.834179 0.255348 H -4.618631 0.269774 -1.213368 H -3.870786 -1.296842 -1.448579 NMA-30water-NPT-pos-1_02013 FINAL SINGLE POINT ENERGY -248.232427365248 Magnitude (Debye) : 3.55248 C -0.356767 0.868962 -1.188101 H -0.235042 0.954480 -0.084809 H -0.269423 1.887123 -1.656621 H 0.424272 0.262103 -1.569818 C -1.701226 0.247832 -1.486555 O -1.899116 -0.201755 -2.602290 N -2.694245 0.151745 -0.493331 H -2.735437 0.822444 0.251100 C -3.977588 -0.478163 -0.719467 H -4.350972 -0.833941 0.256711 H -4.622154 0.253198 -1.219785 H -3.874885 -1.305058 -1.446966 NMA-30water-NPT-pos-1_02014 FINAL SINGLE POINT ENERGY -248.231147565026 Magnitude (Debye) : 3.56799 C -0.351347 0.873798 -1.192856 H -0.250117 0.943252 -0.059420 H -0.258319 1.890448 -1.648821 H 0.439766 0.258606 -1.562991 C -1.694081 0.250524 -1.490848 O -1.891230 -0.197676 -2.610747 N -2.701927 0.153239 -0.501068 H -2.700592 0.805604 0.266893 C -3.988149 -0.478113 -0.715861 H -4.353702 -0.830665 0.252096 H -4.629240 0.236586 -1.222893 H -3.877808 -1.311615 -1.440346 NMA-30water-NPT-pos-1_02015 FINAL SINGLE POINT ENERGY -248.230199712234 Magnitude (Debye) : 3.60786 C -0.346612 0.879480 -1.195768 H -0.264470 0.933139 -0.046837 H -0.249702 1.885158 -1.637162 H 0.458375 0.251457 -1.558841 C -1.688395 0.253173 -1.494529 O -1.883503 -0.193896 -2.619530 N -2.708088 0.155266 -0.509853 H -2.663078 0.788143 0.283264 C -3.998336 -0.478313 -0.713128 H -4.357637 -0.825252 0.244385 H -4.641649 0.222191 -1.223840 H -3.879746 -1.315947 -1.428249 NMA-30water-NPT-pos-1_02016 FINAL SINGLE POINT ENERGY -248.229623993652 Magnitude (Debye) : 3.66979 C -0.342362 0.885409 -1.196542 H -0.277385 0.924617 -0.049732 H -0.243188 1.874744 -1.623343 H 0.476250 0.243716 -1.555609 C -1.684329 0.255636 -1.497845 O -1.875915 -0.190340 -2.628476 N -2.712577 0.158021 -0.519540 H -2.624375 0.767861 0.297619 C -4.007841 -0.478723 -0.711442 H -4.363907 -0.818922 0.237423 H -4.660238 0.211523 -1.223585 H -3.880852 -1.318515 -1.411370 NMA-30water-NPT-pos-1_02017 FINAL SINGLE POINT ENERGY -248.229479414686 Magnitude (Debye) : 3.74846 C -0.338448 0.890824 -1.195120 H -0.287992 0.918226 -0.067110 H -0.238165 1.864575 -1.609935 H 0.489593 0.238389 -1.551710 C -1.681958 0.257784 -1.501060 O -1.868444 -0.186937 -2.637414 N -2.715305 0.161659 -0.529967 H -2.586120 0.742975 0.307554 C -4.016448 -0.479139 -0.710913 H -4.373322 -0.812731 0.234785 H -4.684496 0.204838 -1.222466 H -3.881251 -1.320694 -1.391415 NMA-30water-NPT-pos-1_02018 FINAL SINGLE POINT ENERGY -248.229695759023 Magnitude (Debye) : 3.83559 C -0.334838 0.895013 -1.191701 H -0.295437 0.914484 -0.094256 H -0.233982 1.860323 -1.599675 H 0.495830 0.237541 -1.546231 C -1.681282 0.259522 -1.504434 O -1.861072 -0.183631 -2.646195 N -2.716264 0.166247 -0.541018 H -2.549895 0.712783 0.311801 C -4.024087 -0.479258 -0.711507 H -4.385886 -0.807059 0.238322 H -4.712547 0.201137 -1.220140 H -3.881081 -1.324426 -1.370699 NMA-30water-NPT-pos-1_02019 FINAL SINGLE POINT ENERGY -248.229740282410 Magnitude (Debye) : 3.92123 C -0.331622 0.897559 -1.186831 H -0.299012 0.913830 -0.122710 H -0.230259 1.865394 -1.594361 H 0.494148 0.241886 -1.539113 C -1.682222 0.260799 -1.508199 O -1.853791 -0.180381 -2.654699 N -2.715548 0.171751 -0.552666 H -2.516899 0.677827 0.310735 C -4.030823 -0.478793 -0.713013 H -4.400540 -0.801397 0.247350 H -4.741630 0.198674 -1.215922 H -3.880554 -1.331568 -1.351506 NMA-30water-NPT-pos-1_02020 FINAL SINGLE POINT ENERGY -248.229418213478 Magnitude (Debye) : 3.99685 C -0.328993 0.898523 -1.181379 H -0.298283 0.916605 -0.141463 H -0.227110 1.878957 -1.593981 H 0.485632 0.250674 -1.531145 C -1.684627 0.261606 -1.512546 O -1.846603 -0.177162 -2.662847 N -2.713354 0.178047 -0.564966 H -2.487713 0.639644 0.306367 C -4.036792 -0.477579 -0.715102 H -4.415368 -0.794629 0.259126 H -4.768817 0.195648 -1.209270 H -3.880047 -1.343057 -1.335357 NMA-30water-NPT-pos-1_02021 FINAL SINGLE POINT ENERGY -248.229442646669 Magnitude (Debye) : 4.05860 C -0.327236 0.898389 -1.176198 H -0.293184 0.923035 -0.141128 H -0.225072 1.896472 -1.596841 H 0.473164 0.261770 -1.523810 C -1.688283 0.261979 -1.517616 O -1.839521 -0.173960 -2.670604 N -2.709978 0.184965 -0.578019 H -2.462297 0.600219 0.301764 C -4.042115 -0.475624 -0.717453 H -4.428155 -0.785570 0.270186 H -4.791663 0.190766 -1.200160 H -3.880162 -1.358288 -1.322560 NMA-30water-NPT-pos-1_02022 FINAL SINGLE POINT ENERGY -248.230158668722 Magnitude (Debye) : 4.10723 C -0.326696 0.897842 -1.171578 H -0.284091 0.933097 -0.119927 H -0.224797 1.912144 -1.600532 H 0.460883 0.272064 -1.518925 C -1.692915 0.261989 -1.523494 O -1.832571 -0.170771 -2.677980 N -2.705787 0.192337 -0.591885 H -2.440249 0.561243 0.299811 C -4.046835 -0.473096 -0.719832 H -4.436933 -0.773422 0.277646 H -4.808641 0.183576 -1.189247 H -3.881663 -1.375167 -1.312331 NMA-30water-NPT-pos-1_02023 FINAL SINGLE POINT ENERGY -248.230601825499 Magnitude (Debye) : 4.14639 C -0.327689 0.897522 -1.167086 H -0.271841 0.946279 -0.085182 H -0.226788 1.921188 -1.602892 H 0.452920 0.278466 -1.518010 C -1.698194 0.261738 -1.530202 O -1.825785 -0.167594 -2.685027 N -2.701164 0.200045 -0.606482 H -2.421273 0.523511 0.301722 C -4.050883 -0.470260 -0.722116 H -4.440344 -0.757978 0.279986 H -4.819370 0.174572 -1.177855 H -3.885294 -1.390840 -1.303356 NMA-30water-NPT-pos-1_02024 FINAL SINGLE POINT ENERGY -248.230290055206 Magnitude (Debye) : 4.18038 C -0.330355 0.897816 -1.161992 H -0.257634 0.961520 -0.048261 H -0.231273 1.920966 -1.602576 H 0.451550 0.279343 -1.521513 C -1.703750 0.261346 -1.537705 O -1.819198 -0.164440 -2.691837 N -2.696469 0.208023 -0.621530 H -2.405505 0.486922 0.306274 C -4.054080 -0.467385 -0.724272 H -4.437794 -0.739635 0.277358 H -4.824609 0.165104 -1.167827 H -3.891584 -1.402655 -1.294424 NMA-30water-NPT-pos-1_02025 FINAL SINGLE POINT ENERGY -248.229341203678 Magnitude (Debye) : 4.21221 C -0.334572 0.898738 -1.155731 H -0.242843 0.977438 -0.019118 H -0.238181 1.911305 -1.599279 H 0.455963 0.275460 -1.528345 C -1.709181 0.260939 -1.545913 O -1.812839 -0.161332 -2.698532 N -2.692025 0.216223 -0.636606 H -2.393429 0.451037 0.310411 C -4.056157 -0.464667 -0.726341 H -4.429474 -0.719268 0.271552 H -4.825983 0.157078 -1.161227 H -3.900691 -1.408915 -1.284851 NMA-30water-NPT-pos-1_02026 FINAL SINGLE POINT ENERGY -248.228326769151 Magnitude (Debye) : 4.24208 C -0.340004 0.899951 -1.148054 H -0.228825 0.992622 -0.004037 H -0.247174 1.894469 -1.593781 H 0.462791 0.269530 -1.536195 C -1.714080 0.260646 -1.554686 O -1.806733 -0.158303 -2.705256 N -2.688129 0.224578 -0.651252 H -2.385492 0.415682 0.310743 C -4.056822 -0.462173 -0.728429 H -4.416252 -0.698013 0.265622 H -4.825388 0.152411 -1.159899 H -3.912357 -1.409295 -1.274672 NMA-30water-NPT-pos-1_02027 FINAL SINGLE POINT ENERGY -248.227699290410 Magnitude (Debye) : 4.26665 C -0.346259 0.900899 -1.138988 H -0.216791 1.005861 -0.005381 H -0.257710 1.874796 -1.587846 H 0.467880 0.264804 -1.542420 C -1.718072 0.260586 -1.563855 O -1.800896 -0.155399 -2.712171 N -2.685068 0.232981 -0.665097 H -2.381740 0.381217 0.304970 C -4.055865 -0.459796 -0.730682 H -4.399431 -0.676961 0.263071 H -4.824206 0.152357 -1.164932 H -3.925958 -1.404951 -1.264635 NMA-30water-NPT-pos-1_02028 FINAL SINGLE POINT ENERGY -248.227696874075 Magnitude (Debye) : 4.27999 C -0.353016 0.900980 -1.128785 H -0.207666 1.016306 -0.021702 H -0.269171 1.857679 -1.583832 H 0.467886 0.263829 -1.544871 C -1.720845 0.260865 -1.573237 O -1.795339 -0.152664 -2.719441 N -2.683121 0.241298 -0.677930 H -2.381596 0.348469 0.292725 C -4.053245 -0.457262 -0.733232 H -4.380329 -0.656828 0.266565 H -4.822661 0.156995 -1.176251 H -3.940606 -1.398282 -1.256033 NMA-30water-NPT-pos-1_02029 FINAL SINGLE POINT ENERGY -248.227877783515 Magnitude (Debye) : 4.27649 C -0.360098 0.899744 -1.117962 H -0.201914 1.023643 -0.047648 H -0.281055 1.847651 -1.583836 H 0.461108 0.267824 -1.542366 C -1.722179 0.261560 -1.582642 O -1.790065 -0.150131 -2.727208 N -2.682537 0.249383 -0.689730 H -2.383851 0.318492 0.275773 C -4.049107 -0.454199 -0.736119 H -4.359881 -0.637749 0.276655 H -4.819780 0.165211 -1.192587 H -3.955324 -1.392292 -1.250310 NMA-30water-NPT-pos-1_02030 FINAL SINGLE POINT ENERGY -248.227297458666 Magnitude (Debye) : 4.25449 C -0.367490 0.897058 -1.107373 H -0.199354 1.028278 -0.074005 H -0.293138 1.846293 -1.588609 H 0.447763 0.276519 -1.534879 C -1.721966 0.262715 -1.591893 O -1.785065 -0.147814 -2.735575 N -2.683512 0.257102 -0.700643 H -2.386844 0.292295 0.257541 C -4.043731 -0.450258 -0.739277 H -4.338538 -0.619365 0.291340 H -4.813976 0.175183 -1.211871 H -3.969221 -1.389534 -1.248491 NMA-30water-NPT-pos-1_02031 FINAL SINGLE POINT ENERGY -248.226071598241 Magnitude (Debye) : 4.21829 C -0.375344 0.893163 -1.098107 H -0.199225 1.031306 -0.089345 H -0.305484 1.851560 -1.597025 H 0.429993 0.288211 -1.523545 C -1.720225 0.264336 -1.600831 O -1.780324 -0.145706 -2.744604 N -2.686150 0.264358 -0.710905 H -2.388855 0.270637 0.241876 C -4.037444 -0.445238 -0.742590 H -4.316523 -0.601136 0.306839 H -4.803850 0.185038 -1.231832 H -3.981618 -1.391031 -1.250640 NMA-30water-NPT-pos-1_02032 FINAL SINGLE POINT ENERGY -248.225595207283 Magnitude (Debye) : 4.17642 C -0.383902 0.888585 -1.091055 H -0.200910 1.033914 -0.084983 H -0.318252 1.859156 -1.606564 H 0.411608 0.300021 -1.510437 C -1.717095 0.266391 -1.609320 O -1.775823 -0.143776 -2.754303 N -2.690424 0.271089 -0.720719 H -2.388658 0.253976 0.231284 C -4.030533 -0.439151 -0.745981 H -4.294165 -0.582655 0.319015 H -4.788780 0.193379 -1.250527 H -3.992017 -1.395812 -1.255684 NMA-30water-NPT-pos-1_02033 FINAL SINGLE POINT ENERGY -248.226138805612 Magnitude (Debye) : 4.13736 C -0.393360 0.883987 -1.086366 H -0.205029 1.036344 -0.060845 H -0.331497 1.864624 -1.614352 H 0.397268 0.308572 -1.497995 C -1.712816 0.268807 -1.617250 O -1.771534 -0.141977 -2.764626 N -2.696134 0.277269 -0.730149 H -2.385951 0.242598 0.225634 C -4.023198 -0.432189 -0.749457 H -4.272107 -0.563815 0.324641 H -4.769187 0.199566 -1.266683 H -3.999990 -1.401423 -1.261771 NMA-30water-NPT-pos-1_02034 FINAL SINGLE POINT ENERGY -248.226435170803 Magnitude (Debye) : 4.10725 C -0.403726 0.879973 -1.083441 H -0.213512 1.037595 -0.025474 H -0.345080 1.864811 -1.618050 H 0.390832 0.311226 -1.488043 C -1.707709 0.271468 -1.624540 O -1.767419 -0.140249 -2.775468 N -2.702911 0.282896 -0.739127 H -2.381359 0.236758 0.222368 C -4.015538 -0.424644 -0.753095 H -4.251332 -0.544821 0.322180 H -4.746546 0.203795 -1.279854 H -4.005092 -1.405026 -1.266911 NMA-30water-NPT-pos-1_02035 FINAL SINGLE POINT ENERGY -248.225956246191 Magnitude (Debye) : 4.09071 C -0.414764 0.876870 -1.081463 H -0.228468 1.036173 0.009827 H -0.358651 1.858484 -1.616343 H 0.393437 0.307409 -1.480829 C -1.702154 0.274220 -1.631153 O -1.763437 -0.138526 -2.786672 N -2.710257 0.287992 -0.747537 H -2.376032 0.236722 0.218024 C -4.007576 -0.416824 -0.757028 H -4.233090 -0.526129 0.312087 H -4.723205 0.206995 -1.290416 H -4.006873 -1.404417 -1.269559 NMA-30water-NPT-pos-1_02036 FINAL SINGLE POINT ENERGY -248.225033463944 Magnitude (Debye) : 4.09137 C -0.426015 0.874632 -1.079801 H -0.251236 1.030898 0.035907 H -0.371685 1.846472 -1.609137 H 0.402820 0.298954 -1.474904 C -1.696569 0.276878 -1.637124 O -1.759551 -0.136739 -2.798054 N -2.717624 0.292615 -0.755320 H -2.371143 0.242679 0.209891 C -3.999312 -0.408995 -0.761425 H -4.218799 -0.508338 0.296754 H -4.701987 0.210534 -1.299368 H -4.004947 -1.398636 -1.268956 NMA-30water-NPT-pos-1_02037 FINAL SINGLE POINT ENERGY -248.224128096162 Magnitude (Debye) : 4.11087 C -0.436924 0.872905 -1.078078 H -0.282152 1.021228 0.047416 H -0.383527 1.831548 -1.597534 H 0.414560 0.289103 -1.467964 C -1.691384 0.279245 -1.642560 O -1.755736 -0.134820 -2.809413 N -2.724464 0.296860 -0.762534 H -2.367522 0.254660 0.197037 C -3.990789 -0.401322 -0.766482 H -4.209872 -0.492056 0.279981 H -4.685557 0.215709 -1.307914 H -3.999068 -1.388169 -1.265237 NMA-30water-NPT-pos-1_02038 FINAL SINGLE POINT ENERGY -248.223691339422 Magnitude (Debye) : 4.14778 C -0.446998 0.871178 -1.076116 H -0.320669 1.007281 0.042885 H -0.393462 1.817938 -1.583572 H 0.424066 0.281089 -1.457921 C -1.687008 0.281128 -1.647635 O -1.751974 -0.132702 -2.820545 N -2.730286 0.300854 -0.769360 H -2.365475 0.272513 0.180585 C -3.982147 -0.393841 -0.772379 H -4.207469 -0.477750 0.265836 H -4.675684 0.223146 -1.316915 H -3.989183 -1.374863 -1.259371 NMA-30water-NPT-pos-1_02039 FINAL SINGLE POINT ENERGY -248.223877377846 Magnitude (Debye) : 4.19770 C -0.455911 0.868947 -1.073928 H -0.365546 0.989775 0.024669 H -0.400826 1.810191 -1.569620 H 0.428003 0.277202 -1.443525 C -1.683808 0.282358 -1.652571 O -1.748256 -0.130328 -2.831259 N -2.734689 0.304745 -0.776068 H -2.364795 0.295974 0.163347 C -3.973668 -0.386452 -0.779200 H -4.212175 -0.465618 0.257046 H -4.672755 0.232394 -1.326496 H -3.975456 -1.361547 -1.252929 NMA-30water-NPT-pos-1_02040 FINAL SINGLE POINT ENERGY -248.224289078034 Magnitude (Debye) : 4.25450 C -0.463540 0.865885 -1.071804 H -0.415090 0.969949 -0.000990 H -0.405153 1.811403 -1.557423 H 0.424939 0.278411 -1.424534 C -1.682074 0.282813 -1.657615 O -1.744584 -0.127651 -2.841401 N -2.737382 0.308681 -0.782956 H -2.365025 0.324790 0.148811 C -3.965779 -0.378982 -0.786862 H -4.223715 -0.455548 0.253707 H -4.675793 0.241990 -1.336065 H -3.958279 -1.351302 -1.247664 NMA-30water-NPT-pos-1_02041 FINAL SINGLE POINT ENERGY -248.224351041805 Magnitude (Debye) : 4.31199 C -0.469941 0.861982 -1.070340 H -0.467561 0.949386 -0.024513 H -0.406316 1.821638 -1.547280 H 0.415548 0.284276 -1.401649 C -1.681999 0.282434 -1.662998 O -1.740975 -0.124651 -2.850866 N -2.738177 0.312793 -0.790238 H -2.365950 0.358763 0.139638 C -3.958990 -0.371291 -0.795130 H -4.240872 -0.447210 0.253297 H -4.682929 0.249940 -1.344702 H -3.938232 -1.346389 -1.244931 NMA-30water-NPT-pos-1_02042 FINAL SINGLE POINT ENERGY -248.224381519215 Magnitude (Debye) : 4.36493 C -0.475315 0.857570 -1.070224 H -0.521659 0.929634 -0.035854 H -0.404560 1.837831 -1.538016 H 0.402608 0.292989 -1.376348 C -1.683651 0.281234 -1.668904 O -1.737456 -0.121335 -2.859605 N -2.736961 0.317186 -0.797959 H -2.368037 0.397666 0.136312 C -3.953779 -0.363379 -0.803717 H -4.261714 -0.440207 0.251962 H -4.692036 0.254349 -1.351664 H -3.916047 -1.347238 -1.245192 NMA-30water-NPT-pos-1_02043 FINAL SINGLE POINT ENERGY -248.224703316986 Magnitude (Debye) : 4.40967 C -0.479982 0.853220 -1.071742 H -0.576497 0.911720 -0.030071 H -0.400415 1.855245 -1.527752 H 0.390644 0.301618 -1.350548 C -1.686956 0.279297 -1.675429 O -1.734066 -0.117743 -2.867617 N -2.733699 0.321936 -0.805971 H -2.372470 0.441045 0.136830 C -3.950486 -0.355425 -0.812388 H -4.284002 -0.434212 0.246120 H -4.701261 0.253921 -1.356754 H -3.892597 -1.352169 -1.247918 NMA-30water-NPT-pos-1_02044 FINAL SINGLE POINT ENERGY -248.224678506856 Magnitude (Debye) : 4.44510 C -0.484368 0.849545 -1.074459 H -0.630682 0.896027 -0.010898 H -0.394540 1.869304 -1.514808 H 0.384759 0.306862 -1.326042 C -1.691708 0.276770 -1.682575 O -1.730852 -0.113949 -2.874943 N -2.728474 0.327094 -0.814008 H -2.380670 0.488077 0.137666 C -3.949242 -0.347738 -0.821007 H -4.305613 -0.429018 0.233569 H -4.709400 0.248242 -1.360490 H -3.868883 -1.358069 -1.251945 NMA-30water-NPT-pos-1_02045 FINAL SINGLE POINT ENERGY -248.223834146324 Magnitude (Debye) : 4.47382 C -0.488881 0.846973 -1.077492 H -0.681659 0.882640 0.012283 H -0.387563 1.876833 -1.498279 H 0.388409 0.306410 -1.303802 C -1.697583 0.273847 -1.690267 O -1.727876 -0.110045 -2.881672 N -2.721538 0.332674 -0.821787 H -2.393662 0.537659 0.135242 C -3.949954 -0.340665 -0.829537 H -4.324880 -0.424562 0.213993 H -4.716089 0.237849 -1.364116 H -3.845986 -1.361593 -1.256013 NMA-30water-NPT-pos-1_02046 FINAL SINGLE POINT ENERGY -248.222455799642 Magnitude (Debye) : 4.50157 C -0.493699 0.845574 -1.080005 H -0.726217 0.871628 0.030091 H -0.379971 1.876631 -1.478229 H 0.401255 0.300221 -1.283634 C -1.704171 0.270753 -1.698379 O -1.725207 -0.106138 -2.887928 N -2.713328 0.338650 -0.829095 H -2.411652 0.588635 0.127077 C -3.952327 -0.334497 -0.838026 H -4.340827 -0.420902 0.189038 H -4.721792 0.224111 -1.369455 H -3.824953 -1.360195 -1.259206 NMA-30water-NPT-pos-1_02047 FINAL SINGLE POINT ENERGY -248.220781192542 Magnitude (Debye) : 4.53360 C -0.498687 0.845051 -1.081427 H -0.761394 0.863085 0.036267 H -0.372022 1.869642 -1.455664 H 0.419097 0.290501 -1.264570 C -1.711001 0.267727 -1.706765 O -1.722910 -0.102335 -2.893857 N -2.704435 0.344948 -0.835822 H -2.433938 0.640080 0.112370 C -3.955919 -0.329412 -0.846593 H -4.353273 -0.418172 0.162053 H -4.727529 0.208898 -1.378580 H -3.806648 -1.352751 -1.261173 NMA-30water-NPT-pos-1_02048 FINAL SINGLE POINT ENERGY -248.218879349868 Magnitude (Debye) : 4.57114 C -0.503527 0.844864 -1.081459 H -0.785137 0.857058 0.028304 H -0.363700 1.858805 -1.432376 H 0.436025 0.280406 -1.245642 C -1.717585 0.265013 -1.715275 O -1.721047 -0.098740 -2.899618 N -2.695549 0.351448 -0.841967 H -2.459075 0.691523 0.092031 C -3.960237 -0.325428 -0.855409 H -4.362764 -0.416515 0.137402 H -4.734322 0.194063 -1.393297 H -3.791632 -1.339817 -1.262199 NMA-30water-NPT-pos-1_02049 FINAL SINGLE POINT ENERGY -248.217124333124 Magnitude (Debye) : 4.61038 C -0.507886 0.844408 -1.080045 H -0.796683 0.853498 0.007340 H -0.354728 1.848397 -1.410633 H 0.446807 0.272661 -1.226391 C -1.723458 0.262854 -1.723777 O -1.719671 -0.095442 -2.905386 N -2.687398 0.357992 -0.847620 H -2.485242 0.743065 0.068207 C -3.964875 -0.322386 -0.864652 H -4.370243 -0.415962 0.119201 H -4.742550 0.180900 -1.414534 H -3.780071 -1.323600 -1.263165 NMA-30water-NPT-pos-1_02050 FINAL SINGLE POINT ENERGY -248.215595492623 Magnitude (Debye) : 4.64317 C -0.511491 0.843186 -1.077422 H -0.796851 0.852247 -0.021809 H -0.344728 1.842617 -1.392665 H 0.448237 0.268828 -1.206997 C -1.728214 0.261478 -1.732141 O -1.718828 -0.092522 -2.911337 N -2.680665 0.364412 -0.852906 H -2.510683 0.795211 0.043351 C -3.969609 -0.319971 -0.874416 H -4.376467 -0.416310 0.109744 H -4.751523 0.169822 -1.441919 H -3.771723 -1.307593 -1.265356 NMA-30water-NPT-pos-1_02051 FINAL SINGLE POINT ENERGY -248.214038620647 Magnitude (Debye) : 4.65998 C -0.514130 0.840978 -1.074169 H -0.788172 0.853086 -0.050625 H -0.333513 1.843695 -1.380032 H 0.439592 0.269082 -1.188210 C -1.731526 0.261098 -1.740229 O -1.718552 -0.090052 -2.917624 N -2.675911 0.370560 -0.857918 H -2.534041 0.848332 0.019075 C -3.974414 -0.317799 -0.884655 H -4.381525 -0.417069 0.108450 H -4.759608 0.160450 -1.473806 H -3.766048 -1.295684 -1.270089 NMA-30water-NPT-pos-1_02052 FINAL SINGLE POINT ENERGY -248.212584210578 Magnitude (Debye) : 4.65373 C -0.515657 0.837928 -1.071153 H -0.774489 0.855850 -0.068135 H -0.321367 1.850724 -1.373228 H 0.422723 0.272173 -1.171220 C -1.733168 0.261895 -1.747876 O -1.718861 -0.088085 -2.924345 N -2.673529 0.376350 -0.862672 H -2.554479 0.902031 -0.004622 C -3.979371 -0.315553 -0.895195 H -4.384838 -0.417555 0.112138 H -4.764822 0.152019 -1.507754 H -3.762468 -1.290789 -1.278165 NMA-30water-NPT-pos-1_02053 FINAL SINGLE POINT ENERGY -248.212330004668 Magnitude (Debye) : 4.62246 C -0.516092 0.834493 -1.069157 H -0.759513 0.860502 -0.065325 H -0.309047 1.860196 -1.371756 H 0.401887 0.275504 -1.157459 C -1.733028 0.264009 -1.754902 O -1.719756 -0.086653 -2.931519 N -2.673727 0.381771 -0.867122 H -2.571630 0.954896 -0.029176 C -3.984530 -0.313108 -0.905838 H -4.385606 -0.417077 0.116416 H -4.765532 0.143814 -1.541196 H -3.760678 -1.293574 -1.289412 NMA-30water-NPT-pos-1_02054 FINAL SINGLE POINT ENERGY -248.213466540503 Magnitude (Debye) : 4.56941 C -0.515723 0.831280 -1.068357 H -0.745008 0.866985 -0.041310 H -0.297508 1.867737 -1.374537 H 0.382992 0.275521 -1.148302 C -1.731125 0.267514 -1.761133 O -1.721223 -0.085754 -2.939075 N -2.676543 0.386866 -0.871235 H -2.585503 1.004886 -0.056527 C -3.989831 -0.310566 -0.916441 H -4.383327 -0.415104 0.117225 H -4.760964 0.135474 -1.572020 H -3.760770 -1.302170 -1.302637 NMA-30water-NPT-pos-1_02055 FINAL SINGLE POINT ENERGY -248.214887230345 Magnitude (Debye) : 4.50258 C -0.514996 0.828859 -1.068205 H -0.730595 0.874932 -0.004406 H -0.287552 1.869742 -1.380373 H 0.371690 0.268797 -1.144723 C -1.727617 0.272415 -1.766442 O -1.723235 -0.085348 -2.946860 N -2.681863 0.391690 -0.875061 H -2.596410 1.050014 -0.088078 C -3.995089 -0.308186 -0.926952 H -4.378116 -0.411351 0.111880 H -4.751428 0.127141 -1.598955 H -3.763071 -1.313094 -1.316059 NMA-30water-NPT-pos-1_02056 FINAL SINGLE POINT ENERGY -248.216123320350 Magnitude (Debye) : 4.43291 C -0.514186 0.827552 -1.067881 H -0.715212 0.883601 0.033445 H -0.279563 1.864303 -1.388285 H 0.370630 0.253722 -1.147033 C -1.722788 0.278632 -1.770774 O -1.725748 -0.085358 -2.954651 N -2.689439 0.396276 -0.878765 H -2.604904 1.089002 -0.124010 C -4.000023 -0.306269 -0.937391 H -4.370796 -0.405785 0.099576 H -4.738303 0.119464 -1.621739 H -3.767830 -1.322665 -1.327903 NMA-30water-NPT-pos-1_02057 FINAL SINGLE POINT ENERGY -248.217186677128 Magnitude (Debye) : 4.37101 C -0.513188 0.827302 -1.066724 H -0.698252 0.892078 0.062119 H -0.273379 1.851518 -1.397723 H 0.377899 0.231602 -1.154844 C -1.717023 0.286009 -1.774158 O -1.728703 -0.085682 -2.962180 N -2.698916 0.400611 -0.882618 H -2.611733 1.121714 -0.163139 C -4.004311 -0.305065 -0.947827 H -4.362852 -0.398599 0.081494 H -4.723802 0.113490 -1.641056 H -3.774997 -1.328138 -1.336861 NMA-30water-NPT-pos-1_02058 FINAL SINGLE POINT ENERGY -248.217880448074 Magnitude (Debye) : 4.32391 C -0.511621 0.827715 -1.064378 H -0.679811 0.899522 0.075341 H -0.268268 1.833433 -1.408664 H 0.388291 0.206039 -1.167229 C -1.710776 0.294328 -1.776707 O -1.732033 -0.086196 -2.969172 N -2.709872 0.404643 -0.886964 H -2.617767 1.149159 -0.203170 C -4.007668 -0.304710 -0.958379 H -4.356287 -0.390143 0.060550 H -4.710534 0.110409 -1.658215 H -3.784136 -1.328310 -1.342335 NMA-30water-NPT-pos-1_02059 FINAL SINGLE POINT ENERGY -248.218369728833 Magnitude (Debye) : 4.29334 C -0.509061 0.828219 -1.060799 H -0.660548 0.905326 0.070862 H -0.263036 1.813573 -1.421585 H 0.396053 0.181237 -1.182982 C -1.704529 0.303333 -1.778583 O -1.735673 -0.086774 -2.975380 N -2.721853 0.408300 -0.892160 H -2.623938 1.173085 -0.241289 C -4.009927 -0.305194 -0.969201 H -4.353310 -0.380825 0.040631 H -4.700843 0.111175 -1.674544 H -3.794454 -1.323721 -1.344506 NMA-30water-NPT-pos-1_02060 FINAL SINGLE POINT ENERGY -248.218946518696 Magnitude (Debye) : 4.27595 C -0.505206 0.828253 -1.056248 H -0.641535 0.909232 0.050393 H -0.256296 1.795926 -1.437208 H 0.396909 0.160607 -1.200850 C -1.698748 0.312756 -1.779971 O -1.739564 -0.087290 -2.980588 N -2.734394 0.411548 -0.898501 H -2.631217 1.195179 -0.274997 C -4.011101 -0.306339 -0.980424 H -4.355805 -0.370973 0.025214 H -4.696138 0.116081 -1.690699 H -3.804889 -1.316550 -1.344269 NMA-30water-NPT-pos-1_02061 FINAL SINGLE POINT ENERGY -248.219197318019 Magnitude (Debye) : 4.26523 C -0.499916 0.827417 -1.051338 H -0.624156 0.911427 0.019836 H -0.246906 1.783446 -1.455998 H 0.388822 0.146102 -1.219709 C -1.693847 0.322336 -1.781036 O -1.743645 -0.087632 -2.984610 N -2.747025 0.414436 -0.906156 H -2.640611 1.216175 -0.302877 C -4.011408 -0.307832 -0.992073 H -4.364742 -0.360750 0.015785 H -4.696533 0.124518 -1.706280 H -3.814269 -1.310151 -1.343016 NMA-30water-NPT-pos-1_02062 FINAL SINGLE POINT ENERGY -248.218360977439 Magnitude (Debye) : 4.25484 C -0.493186 0.825582 -1.047067 H -0.610000 0.912623 -0.010705 H -0.234379 1.776796 -1.477561 H 0.372085 0.137998 -1.238693 C -1.690161 0.331833 -1.781916 O -1.747857 -0.087693 -2.987281 N -2.759287 0.417124 -0.915149 H -2.653109 1.235418 -0.324810 C -4.011226 -0.309292 -1.004016 H -4.379812 -0.350188 0.011060 H -4.701013 0.135042 -1.720006 H -3.821561 -1.308075 -1.342230 NMA-30water-NPT-pos-1_02063 FINAL SINGLE POINT ENERGY -248.217079333044 Magnitude (Debye) : 4.24184 C -0.485156 0.822908 -1.044662 H -0.600568 0.913936 -0.028992 H -0.219013 1.774250 -1.500394 H 0.349192 0.134824 -1.257304 C -1.687942 0.341041 -1.782714 O -1.752137 -0.087383 -2.988468 N -2.770765 0.419850 -0.925385 H -2.669531 1.251222 -0.341611 C -4.011006 -0.310413 -1.016012 H -4.399559 -0.339342 0.007648 H -4.707978 0.145733 -1.730350 H -3.826159 -1.312665 -1.342964 NMA-30water-NPT-pos-1_02064 FINAL SINGLE POINT ENERGY -248.217108577908 Magnitude (Debye) : 4.22708 C -0.476147 0.819800 -1.045035 H -0.596642 0.916329 -0.026740 H -0.201652 1.772811 -1.522200 H 0.324528 0.133436 -1.275478 C -1.687356 0.349796 -1.783504 O -1.756429 -0.086629 -2.988085 N -2.781123 0.422861 -0.936713 H -2.690364 1.261733 -0.354363 C -4.011171 -0.311077 -1.027820 H -4.421880 -0.328403 0.001617 H -4.715847 0.154657 -1.736223 H -3.828068 -1.323853 -1.345458 NMA-30water-NPT-pos-1_02065 FINAL SINGLE POINT ENERGY -248.218238990209 Magnitude (Debye) : 4.21248 C -0.466687 0.816808 -1.048207 H -0.597600 0.919830 -0.005938 H -0.183291 1.769619 -1.540550 H 0.303548 0.129501 -1.293505 C -1.688492 0.357980 -1.784331 O -1.760677 -0.085380 -2.986097 N -2.790127 0.426350 -0.948961 H -2.715607 1.265744 -0.363855 C -4.012026 -0.311396 -1.039273 H -4.444568 -0.317723 -0.010083 H -4.723494 0.160285 -1.737451 H -3.827845 -1.339054 -1.349163 NMA-30water-NPT-pos-1_02066 FINAL SINGLE POINT ENERGY -248.219107949238 Magnitude (Debye) : 4.20011 C -0.457382 0.814458 -1.053416 H -0.601526 0.923432 0.022690 H -0.164735 1.762884 -1.553517 H 0.291042 0.118880 -1.311653 C -1.691349 0.365522 -1.785203 O -1.764830 -0.083613 -2.982526 N -2.797662 0.430419 -0.961969 H -2.744732 1.263155 -0.370295 C -4.013730 -0.311643 -1.050300 H -4.465740 -0.307748 -0.028815 H -4.730489 0.161772 -1.734953 H -3.826345 -1.354283 -1.353155 NMA-30water-NPT-pos-1_02067 FINAL SINGLE POINT ENERGY -248.219701440697 Magnitude (Debye) : 4.19323 C -0.448689 0.812996 -1.059747 H -0.606063 0.925759 0.046928 H -0.146383 1.752263 -1.560102 H 0.288893 0.099711 -1.329538 C -1.695841 0.372399 -1.786108 O -1.768854 -0.081333 -2.977473 N -2.803752 0.435083 -0.975597 H -2.776756 1.254999 -0.373293 C -4.016309 -0.312133 -1.060916 H -4.484132 -0.298943 -0.053987 H -4.737163 0.159058 -1.730683 H -3.824447 -1.365683 -1.356599 NMA-30water-NPT-pos-1_02068 FINAL SINGLE POINT ENERGY -248.220430945378 Magnitude (Debye) : 4.19608 C -0.440773 0.812248 -1.066552 H -0.609164 0.925661 0.057892 H -0.128129 1.738891 -1.560429 H 0.295093 0.073631 -1.345745 C -1.701793 0.378637 -1.787007 O -1.772740 -0.078582 -2.971130 N -2.808555 0.440289 -0.989712 H -2.810376 1.243062 -0.372100 C -4.019690 -0.313132 -1.071214 H -4.499267 -0.291708 -0.083143 H -4.744448 0.152767 -1.727315 H -3.822853 -1.370673 -1.359058 NMA-30water-NPT-pos-1_02069 FINAL SINGLE POINT ENERGY -248.221287602565 Magnitude (Debye) : 4.21191 C -0.433592 0.811695 -1.073513 H -0.609423 0.922467 0.051177 H -0.109377 1.725142 -1.555689 H 0.305056 0.044885 -1.358255 C -1.708936 0.384315 -1.787836 O -1.776498 -0.075434 -2.963766 N -2.812355 0.445974 -1.004160 H -2.844104 1.229185 -0.366098 C -4.023726 -0.314788 -1.081364 H -4.511455 -0.286308 -0.112397 H -4.753472 0.143887 -1.727674 H -3.821956 -1.368523 -1.360596 NMA-30water-NPT-pos-1_02070 FINAL SINGLE POINT ENERGY -248.222141716255 Magnitude (Debye) : 4.24047 C -0.427048 0.810686 -1.080574 H -0.606191 0.916026 0.026706 H -0.089239 1.714020 -1.547815 H 0.313881 0.018263 -1.365281 C -1.716912 0.389551 -1.788498 O -1.780145 -0.071993 -2.955702 N -2.815519 0.452108 -1.018715 H -2.876331 1.214499 -0.355356 C -4.028248 -0.317075 -1.091580 H -4.521544 -0.282829 -0.137340 H -4.764950 0.133319 -1.733993 H -3.821758 -1.360504 -1.361763 NMA-30water-NPT-pos-1_02071 FINAL SINGLE POINT ENERGY -248.222571518140 Magnitude (Debye) : 4.27689 C -0.421064 0.808649 -1.087928 H -0.599656 0.906716 -0.011304 H -0.066913 1.708107 -1.538863 H 0.317892 -0.002490 -1.365866 C -1.725290 0.394489 -1.788878 O -1.783693 -0.068385 -2.947280 N -2.818475 0.458722 -1.033055 H -2.905342 1.199085 -0.340966 C -4.033134 -0.319782 -1.102064 H -4.530377 -0.281179 -0.154403 H -4.778648 0.121482 -1.747253 H -3.821839 -1.349673 -1.363485 NMA-30water-NPT-pos-1_02072 FINAL SINGLE POINT ENERGY -248.221872630969 Magnitude (Debye) : 4.31293 C -0.415575 0.805256 -1.096060 H -0.590922 0.895432 -0.054213 H -0.042202 1.708349 -1.530306 H 0.315216 -0.015396 -1.360109 C -1.733595 0.399285 -1.788867 O -1.787146 -0.064750 -2.938846 N -2.821685 0.465887 -1.046782 H -2.929410 1.182268 -0.324844 C -4.038380 -0.322547 -1.112922 H -4.538173 -0.281164 -0.162229 H -4.793270 0.108207 -1.766954 H -3.821456 -1.340200 -1.366845 NMA-30water-NPT-pos-1_02073 FINAL SINGLE POINT ENERGY -248.220275301393 Magnitude (Debye) : 4.33990 C -0.410506 0.800504 -1.105709 H -0.581881 0.883473 -0.089913 H -0.015855 1.713445 -1.522659 H 0.305920 -0.020520 -1.349160 C -1.741352 0.404080 -1.788386 O -1.790508 -0.061232 -2.930746 N -2.825619 0.473667 -1.059482 H -2.947001 1.163305 -0.309089 C -4.044095 -0.324979 -1.124126 H -4.544256 -0.282591 -0.162218 H -4.806853 0.092971 -1.791410 H -3.819791 -1.336045 -1.372731 NMA-30water-NPT-pos-1_02074 FINAL SINGLE POINT ENERGY -248.219464271151 Magnitude (Debye) : 4.35117 C -0.405844 0.794722 -1.117513 H -0.574474 0.872135 -0.107132 H 0.010538 1.720337 -1.515649 H 0.291992 -0.020094 -1.335075 C -1.748129 0.408988 -1.787398 O -1.793780 -0.057961 -2.923298 N -2.830696 0.482075 -1.070794 H -2.957010 1.142017 -0.295259 C -4.050407 -0.326823 -1.135554 H -4.547378 -0.285314 -0.157845 H -4.817424 0.075285 -1.818382 H -3.816305 -1.339273 -1.381427 NMA-30water-NPT-pos-1_02075 FINAL SINGLE POINT ENERGY -248.219976205140 Magnitude (Debye) : 4.34331 C -0.401753 0.788504 -1.131421 H -0.569435 0.862117 -0.102503 H 0.035039 1.725448 -1.508714 H 0.277120 -0.018404 -1.320482 C -1.753578 0.414082 -1.785902 O -1.796959 -0.055047 -2.916772 N -2.837235 0.491057 -1.080478 H -2.958943 1.119094 -0.283846 C -4.057351 -0.328078 -1.147063 H -4.546364 -0.289230 -0.153286 H -4.823579 0.055019 -1.845722 H -3.811020 -1.349019 -1.392408 NMA-30water-NPT-pos-1_02076 FINAL SINGLE POINT ENERGY -248.220291815490 Magnitude (Debye) : 4.31766 C -0.398594 0.782556 -1.146507 H -0.565855 0.853337 -0.083008 H 0.055920 1.725857 -1.501475 H 0.265831 -0.020892 -1.308000 C -1.757484 0.419383 -1.783936 O -1.800043 -0.052567 -2.911379 N -2.845422 0.500497 -1.088450 H -2.953002 1.096014 -0.274075 C -4.064820 -0.328979 -1.158547 H -4.540691 -0.294242 -0.152146 H -4.824855 0.032560 -1.871852 H -3.804497 -1.361949 -1.404526 NMA-30water-NPT-pos-1_02077 FINAL SINGLE POINT ENERGY -248.219903156634 Magnitude (Debye) : 4.28181 C -0.396719 0.777427 -1.161481 H -0.562133 0.845330 -0.060417 H 0.072086 1.720023 -1.494033 H 0.261614 -0.031963 -1.299557 C -1.759796 0.424863 -1.781583 O -1.803039 -0.050557 -2.907271 N -2.855302 0.510246 -1.094787 H -2.940012 1.074637 -0.264172 C -4.072578 -0.329877 -1.169949 H -4.530770 -0.300225 -0.156672 H -4.821841 0.008815 -1.896030 H -3.797546 -1.373820 -1.416446 NMA-30water-NPT-pos-1_02078 FINAL SINGLE POINT ENERGY -248.219565028407 Magnitude (Debye) : 4.24716 C -0.396241 0.773236 -1.175232 H -0.556984 0.837650 -0.045036 H 0.083318 1.708080 -1.487075 H 0.264865 -0.052406 -1.296000 C -1.760631 0.430442 -1.778961 O -1.805963 -0.049018 -2.904526 N -2.866779 0.520171 -1.099676 H -2.921206 1.056515 -0.252169 C -4.080297 -0.331107 -1.181250 H -4.517971 -0.307021 -0.167387 H -4.816050 -0.014914 -1.918374 H -3.790869 -1.381034 -1.427057 NMA-30water-NPT-pos-1_02079 FINAL SINGLE POINT ENERGY -248.219477000867 Magnitude (Debye) : 4.22329 C -0.396981 0.769611 -1.187003 H -0.549779 0.830013 -0.043244 H 0.090335 1.691802 -1.481811 H 0.272565 -0.078803 -1.297330 C -1.760254 0.435993 -1.776230 O -1.808826 -0.047915 -2.903140 N -2.879619 0.530205 -1.103311 H -2.898011 1.042186 -0.237043 C -4.087586 -0.332900 -1.192469 H -4.504469 -0.314443 -0.183051 H -4.809545 -0.037141 -1.939649 H -3.784796 -1.381540 -1.435702 NMA-30water-NPT-pos-1_02080 FINAL SINGLE POINT ENERGY -248.219329837062 Magnitude (Debye) : 4.21276 C -0.398611 0.765886 -1.196369 H -0.540496 0.822324 -0.057325 H 0.094636 1.674190 -1.479783 H 0.280069 -0.105573 -1.303223 C -1.759041 0.441352 -1.773579 O -1.811630 -0.047184 -2.903010 N -2.893463 0.540366 -1.105814 H -2.872009 1.030877 -0.219526 C -4.094046 -0.335337 -1.203660 H -4.492943 -0.322291 -0.200960 H -4.804373 -0.056471 -1.960806 H -3.779149 -1.375159 -1.442265 NMA-30water-NPT-pos-1_02081 FINAL SINGLE POINT ENERGY -248.219038635691 Magnitude (Debye) : 4.21066 C -0.400797 0.761388 -1.203219 H -0.529603 0.814688 -0.085660 H 0.098035 1.658565 -1.482538 H 0.283176 -0.127522 -1.313357 C -1.757439 0.446328 -1.771229 O -1.814360 -0.046736 -2.903956 N -2.907854 0.550738 -1.107223 H -2.845033 1.020861 -0.201931 C -4.099355 -0.338328 -1.214907 H -4.486126 -0.330377 -0.217743 H -4.801960 -0.071867 -1.982393 H -3.773229 -1.363560 -1.447162 NMA-30water-NPT-pos-1_02082 FINAL SINGLE POINT ENERGY -248.218543642026 Magnitude (Debye) : 4.20695 C -0.403250 0.755662 -1.207791 H -0.517959 0.807431 -0.122678 H 0.101913 1.647269 -1.491196 H 0.279235 -0.141269 -1.327505 C -1.755931 0.450722 -1.769424 O -1.817002 -0.046466 -2.905747 N -2.922291 0.561415 -1.107549 H -2.819188 1.010243 -0.187073 C -4.103351 -0.341625 -1.226274 H -4.486215 -0.338547 -0.230668 H -4.802715 -0.082824 -2.004099 H -3.765900 -1.349925 -1.451246 NMA-30water-NPT-pos-1_02083 FINAL SINGLE POINT ENERGY -248.217674865593 Magnitude (Debye) : 4.19042 C -0.405703 0.748588 -1.210717 H -0.506675 0.801093 -0.158906 H 0.106538 1.640574 -1.506044 H 0.267427 -0.145694 -1.345521 C -1.754987 0.454346 -1.768409 O -1.819541 -0.046262 -2.908132 N -2.936277 0.572451 -1.106851 H -2.796633 0.997642 -0.177028 C -4.106059 -0.344880 -1.237724 H -4.494292 -0.346699 -0.238964 H -4.806007 -0.089385 -2.024722 H -3.755838 -1.338166 -1.455587 NMA-30water-NPT-pos-1_02084 FINAL SINGLE POINT ENERGY -248.217089282132 Magnitude (Debye) : 4.15279 C -0.407944 0.740392 -1.212913 H -0.496821 0.796356 -0.182648 H 0.110925 1.636619 -1.526345 H 0.248745 -0.141977 -1.367315 C -1.755023 0.457044 -1.768401 O -1.821965 -0.046014 -2.910858 N -2.949380 0.583825 -1.105275 H -2.779237 0.982556 -0.172312 C -4.107643 -0.347755 -1.249083 H -4.510079 -0.354801 -0.244286 H -4.810520 -0.092030 -2.042588 H -3.741979 -1.331624 -1.461131 NMA-30water-NPT-pos-1_02085 FINAL SINGLE POINT ENERGY -248.218155216175 Magnitude (Debye) : 4.09177 C -0.409896 0.731572 -1.215167 H -0.488893 0.793763 -0.185082 H 0.113364 1.632418 -1.550473 H 0.225860 -0.133502 -1.392841 C -1.756383 0.458710 -1.769556 O -1.824269 -0.045620 -2.913701 N -2.961283 0.595438 -1.103085 H -2.768253 0.965381 -0.171591 C -4.108314 -0.350049 -1.260089 H -4.532146 -0.362880 -0.249946 H -4.814751 -0.091498 -2.056170 H -3.724091 -1.331639 -1.468358 NMA-30water-NPT-pos-1_02086 FINAL SINGLE POINT ENERGY -248.220335884579 Magnitude (Debye) : 4.01200 C -0.411698 0.722789 -1.217612 H -0.482435 0.793258 -0.166423 H 0.112174 1.625187 -1.576296 H 0.202727 -0.125398 -1.422080 C -1.759314 0.459303 -1.771945 O -1.826467 -0.044999 -2.916493 N -2.971817 0.607123 -1.100645 H -2.764119 0.947211 -0.171915 C -4.108250 -0.351771 -1.270484 H -4.558423 -0.371018 -0.259514 H -4.817464 -0.088602 -2.064635 H -3.703107 -1.336902 -1.477150 NMA-30water-NPT-pos-1_02087 FINAL SINGLE POINT ENERGY -248.222030205538 Magnitude (Debye) : 3.92405 C -0.413652 0.714694 -1.219703 H -0.476327 0.793965 -0.135939 H 0.106298 1.613275 -1.601672 H 0.183517 -0.123159 -1.454906 C -1.763966 0.458851 -1.775535 O -1.828593 -0.044100 -2.919138 N -2.980951 0.618679 -1.098366 H -2.766501 0.929399 -0.169559 C -4.107548 -0.353093 -1.280081 H -4.586705 -0.379323 -0.275621 H -4.817949 -0.084062 -2.068146 H -3.680933 -1.344116 -1.486942 NMA-30water-NPT-pos-1_02088 FINAL SINGLE POINT ENERGY -248.223148201951 Magnitude (Debye) : 3.84122 C -0.416039 0.707673 -1.220707 H -0.469450 0.794492 -0.105761 H 0.095591 1.596541 -1.624897 H 0.170842 -0.130208 -1.490645 C -1.770373 0.457439 -1.780172 O -1.830692 -0.042906 -2.921600 N -2.988735 0.629909 -1.096596 H -2.774596 0.912990 -0.161495 C -4.106215 -0.354246 -1.288772 H -4.615034 -0.387908 -0.299294 H -4.816098 -0.078391 -2.067911 H -3.659835 -1.349444 -1.497033 NMA-30water-NPT-pos-1_02089 FINAL SINGLE POINT ENERGY -248.224282720300 Magnitude (Debye) : 3.77458 C -0.418984 0.701641 -1.220148 H -0.461083 0.793441 -0.085634 H 0.080861 1.576324 -1.645003 H 0.164390 -0.145895 -1.527480 C -1.778450 0.455198 -1.785591 O -1.832808 -0.041436 -2.923890 N -2.995245 0.640659 -1.095498 H -2.787569 0.898266 -0.146983 C -4.104176 -0.355410 -1.296535 H -4.641954 -0.396879 -0.329767 H -4.812296 -0.071856 -2.065980 H -3.641795 -1.349824 -1.506852 NMA-30water-NPT-pos-1_02090 FINAL SINGLE POINT ENERGY -248.225318155328 Magnitude (Debye) : 3.72947 C -0.422459 0.696091 -1.217933 H -0.450960 0.789763 -0.081088 H 0.063695 1.555120 -1.661841 H 0.161370 -0.165968 -1.562391 C -1.788005 0.452288 -1.791432 O -1.834991 -0.039736 -2.926052 N -3.000547 0.650823 -1.095003 H -2.804778 0.884776 -0.128164 C -4.101320 -0.356659 -1.303432 H -4.666676 -0.406333 -0.364639 H -4.807165 -0.064531 -2.064833 H -3.628066 -1.343729 -1.516111 NMA-30water-NPT-pos-1_02091 FINAL SINGLE POINT ENERGY -248.225905583629 Magnitude (Debye) : 3.70484 C -0.426403 0.690340 -1.214316 H -0.439194 0.782932 -0.093246 H 0.046069 1.535968 -1.675917 H 0.158266 -0.185009 -1.591913 C -1.798764 0.448886 -1.797272 O -1.837291 -0.037870 -2.928161 N -3.004719 0.660316 -1.094882 H -2.825600 0.871803 -0.109116 C -4.097564 -0.357917 -1.309617 H -4.689107 -0.416352 -0.400360 H -4.801195 -0.056447 -2.066789 H -3.618945 -1.331462 -1.524877 NMA-30water-NPT-pos-1_02092 FINAL SINGLE POINT ENERGY -248.225756081601 Magnitude (Debye) : 3.69506 C -0.430787 0.683783 -1.209846 H -0.426160 0.773020 -0.118765 H 0.029759 1.521509 -1.687935 H 0.152305 -0.198603 -1.613095 C -1.810396 0.445176 -1.802670 O -1.839761 -0.035911 -2.930311 N -3.007872 0.669046 -1.094869 H -2.849135 0.858881 -0.094078 C -4.092919 -0.358960 -1.315309 H -4.709613 -0.426968 -0.433082 H -4.794387 -0.047775 -2.073408 H -3.613695 -1.315148 -1.533590 NMA-30water-NPT-pos-1_02093 FINAL SINGLE POINT ENERGY -248.224595595935 Magnitude (Debye) : 3.69306 C -0.435626 0.676054 -1.205383 H -0.412335 0.760706 -0.149698 H 0.015765 1.513048 -1.698206 H 0.142077 -0.204338 -1.624141 C -1.822538 0.441337 -1.807202 O -1.842454 -0.033929 -2.932602 N -3.010160 0.676893 -1.094769 H -2.874065 0.846063 -0.085932 C -4.087544 -0.359434 -1.320737 H -4.728518 -0.438107 -0.459756 H -4.786124 -0.038944 -2.085128 H -3.610667 -1.298377 -1.542992 NMA-30water-NPT-pos-1_02094 FINAL SINGLE POINT ENERGY -248.222850230327 Magnitude (Debye) : 3.69377 C -0.440979 0.667094 -1.202033 H -0.398087 0.747163 -0.174375 H 0.004066 1.510131 -1.706272 H 0.127662 -0.202093 -1.624740 C -1.834829 0.437533 -1.810515 O -1.845426 -0.031983 -2.935131 N -3.011789 0.683721 -1.094527 H -2.898738 0.833923 -0.085391 C -4.081769 -0.358942 -1.326081 H -4.745534 -0.449527 -0.479034 H -4.775379 -0.030626 -2.101292 H -3.607762 -1.285324 -1.553937 NMA-30water-NPT-pos-1_02095 FINAL SINGLE POINT ENERGY -248.222224918994 Magnitude (Debye) : 3.69570 C -0.446969 0.657158 -1.200794 H -0.383597 0.733690 -0.181598 H -0.006142 1.510937 -1.711001 H 0.110639 -0.194135 -1.616213 C -1.846927 0.433901 -1.812366 O -1.848746 -0.030117 -2.937985 N -3.013008 0.689387 -1.094244 H -2.921390 0.823429 -0.090827 C -4.076027 -0.357183 -1.331451 H -4.759537 -0.460790 -0.491480 H -4.761157 -0.023581 -2.120535 H -3.603241 -1.279236 -1.567015 NMA-30water-NPT-pos-1_02096 FINAL SINGLE POINT ENERGY -248.223006959772 Magnitude (Debye) : 3.70029 C -0.453788 0.646783 -1.201920 H -0.369244 0.721106 -0.167828 H -0.015926 1.513162 -1.711067 H 0.094027 -0.185055 -1.601431 C -1.858528 0.430537 -1.812649 O -1.852488 -0.028352 -2.941225 N -3.014082 0.693761 -1.094150 H -2.940383 0.815731 -0.098681 C -4.070721 -0.354097 -1.336927 H -4.768860 -0.471306 -0.499002 H -4.742901 -0.018458 -2.141283 H -3.596560 -1.280905 -1.582140 NMA-30water-NPT-pos-1_02097 FINAL SINGLE POINT ENERGY -248.223310383491 Magnitude (Debye) : 3.71129 C -0.461643 0.636683 -1.204680 H -0.356185 0.709506 -0.140009 H -0.026166 1.514808 -1.705492 H 0.081816 -0.181017 -1.584271 C -1.869360 0.427487 -1.811401 O -1.856721 -0.026687 -2.944853 N -3.015244 0.696741 -1.094511 H -2.954415 0.811891 -0.104681 C -4.066096 -0.349901 -1.342593 H -4.771910 -0.480429 -0.503952 H -4.720732 -0.015628 -2.162190 H -3.588594 -1.288224 -1.598381 NMA-30water-NPT-pos-1_02098 FINAL SINGLE POINT ENERGY -248.222690369126 Magnitude (Debye) : 3.73489 C -0.470666 0.627491 -1.207870 H -0.346282 0.698620 -0.110062 H -0.037297 1.514644 -1.694017 H 0.077553 -0.187527 -1.568324 C -1.879170 0.424740 -1.808793 O -1.861491 -0.025100 -2.948790 N -3.016661 0.698271 -1.095485 H -2.962663 0.812602 -0.105745 C -4.062194 -0.345003 -1.348536 H -4.767731 -0.487566 -0.508347 H -4.695490 -0.015094 -2.182415 H -3.581061 -1.297258 -1.614222 NMA-30water-NPT-pos-1_02099 FINAL SINGLE POINT ENERGY -248.222252898428 Magnitude (Debye) : 3.77714 C -0.480787 0.619447 -1.210468 H -0.341481 0.688207 -0.088359 H -0.049209 1.512346 -1.677229 H 0.082200 -0.206194 -1.555340 C -1.887726 0.422231 -1.805111 O -1.866820 -0.023548 -2.952882 N -3.018420 0.698361 -1.097012 H -2.964837 0.817989 -0.101623 C -4.058892 -0.339853 -1.354838 H -4.756369 -0.492259 -0.513398 H -4.668635 -0.016482 -2.201719 H -3.575645 -1.303926 -1.628060 NMA-30water-NPT-pos-1_02100 FINAL SINGLE POINT ENERGY -248.222182900055 Magnitude (Debye) : 3.83970 C -0.491690 0.612272 -1.211889 H -0.343346 0.678181 -0.081079 H -0.061290 1.508453 -1.656468 H 0.093146 -0.233347 -1.544817 C -1.894831 0.419853 -1.800727 O -1.872708 -0.021977 -2.956918 N -3.020531 0.697085 -1.098808 H -2.961160 0.827589 -0.094981 C -4.055971 -0.334829 -1.361560 H -4.739002 -0.494255 -0.519302 H -4.642037 -0.019124 -2.220388 H -3.573372 -1.305281 -1.638623 NMA-30water-NPT-pos-1_02101 FINAL SINGLE POINT ENERGY -248.222063526491 Magnitude (Debye) : 3.91738 C -0.502922 0.605369 -1.211928 H -0.352873 0.668593 -0.089978 H -0.072586 1.504119 -1.633576 H 0.105584 -0.262199 -1.535166 C -1.900339 0.417477 -1.796058 O -1.879132 -0.020326 -2.960666 N -3.022927 0.694577 -1.100493 H -2.952309 0.840510 -0.089864 C -4.053182 -0.330181 -1.368750 H -4.717822 -0.493525 -0.525288 H -4.617656 -0.022196 -2.238942 H -3.574340 -1.300131 -1.645218 NMA-30water-NPT-pos-1_02102 FINAL SINGLE POINT ENERGY -248.221695244457 Magnitude (Debye) : 3.99877 C -0.514062 0.598131 -1.210672 H -0.370403 0.659583 -0.112565 H -0.082095 1.500652 -1.610530 H 0.114737 -0.286124 -1.525046 C -1.904175 0.414979 -1.791527 O -1.886056 -0.018535 -2.963904 N -3.025475 0.691009 -1.101730 H -2.939325 0.855673 -0.089799 C -4.050322 -0.326000 -1.376445 H -4.695688 -0.490230 -0.529917 H -4.597195 -0.024909 -2.257720 H -3.577695 -1.289201 -1.647819 NMA-30water-NPT-pos-1_02103 FINAL SINGLE POINT ENERGY -248.220908285350 Magnitude (Debye) : 4.06927 C -0.524814 0.590152 -1.208495 H -0.395559 0.651384 -0.142089 H -0.089123 1.498896 -1.589048 H 0.117240 -0.300569 -1.513930 C -1.906359 0.412261 -1.787537 O -1.893441 -0.016554 -2.966456 N -3.027990 0.686572 -1.102336 H -2.923510 0.872047 -0.096538 C -4.047322 -0.322228 -1.384667 H -4.675543 -0.484618 -0.531716 H -4.581834 -0.026666 -2.276521 H -3.581787 -1.275013 -1.647055 NMA-30water-NPT-pos-1_02104 FINAL SINGLE POINT ENERGY -248.219715495526 Magnitude (Debye) : 4.11515 C -0.535018 0.581310 -1.206066 H -0.427310 0.644339 -0.167989 H -0.093557 1.498761 -1.570283 H 0.111590 -0.303621 -1.502094 C -1.907016 0.409264 -1.784464 O -1.901262 -0.014352 -2.968230 N -3.030279 0.681463 -1.102319 H -2.906277 0.888851 -0.109586 C -4.044310 -0.318697 -1.393386 H -4.659727 -0.476901 -0.529994 H -4.572121 -0.027149 -2.294484 H -3.584519 -1.261401 -1.644053 NMA-30water-NPT-pos-1_02105 FINAL SINGLE POINT ENERGY -248.219311912211 Magnitude (Debye) : 4.12751 C -0.544616 0.571776 -1.204151 H -0.464422 0.638870 -0.178640 H -0.095902 1.499173 -1.554690 H 0.098231 -0.296036 -1.490434 C -1.906374 0.405972 -1.782639 O -1.909505 -0.011924 -2.969221 N -3.032159 0.675871 -1.101868 H -2.888959 0.905695 -0.126371 C -4.041601 -0.315215 -1.402488 H -4.649459 -0.467185 -0.525462 H -4.568019 -0.026313 -2.310291 H -3.583947 -1.252436 -1.640097 NMA-30water-NPT-pos-1_02106 FINAL SINGLE POINT ENERGY -248.220528957555 Magnitude (Debye) : 4.10523 C -0.553620 0.562001 -1.203110 H -0.506129 0.635186 -0.167574 H -0.097084 1.498498 -1.542075 H 0.079594 -0.281233 -1.480270 C -1.904738 0.402405 -1.782323 O -1.918156 -0.009292 -2.969502 N -3.033471 0.669956 -1.101287 H -2.872681 0.922565 -0.143034 C -4.039578 -0.311684 -1.411772 H -4.644778 -0.455533 -0.520198 H -4.569040 -0.024309 -2.322563 H -3.579074 -1.250852 -1.636170 NMA-30water-NPT-pos-1_02107 FINAL SINGLE POINT ENERGY -248.221681143173 Magnitude (Debye) : 4.05474 C -0.562128 0.552670 -1.202478 H -0.552111 0.632896 -0.138468 H -0.098133 1.495178 -1.531780 H 0.059993 -0.265086 -1.473158 C -1.902452 0.398612 -1.783662 O -1.927178 -0.006504 -2.969191 N -3.034060 0.663858 -1.100879 H -2.858379 0.939578 -0.155860 C -4.038538 -0.308195 -1.420992 H -4.644909 -0.442101 -0.516976 H -4.574400 -0.021396 -2.330287 H -3.570449 -1.256728 -1.632627 NMA-30water-NPT-pos-1_02108 FINAL SINGLE POINT ENERGY -248.221146755494 Magnitude (Debye) : 3.98873 C -0.570367 0.544559 -1.201197 H -0.601616 0.631017 -0.102403 H -0.099879 1.488280 -1.522982 H 0.044799 -0.254770 -1.470550 C -1.899858 0.394671 -1.786670 O -1.936513 -0.003632 -2.968439 N -3.033767 0.657710 -1.100825 H -2.846971 0.956532 -0.162864 C -4.038610 -0.305015 -1.429889 H -4.648794 -0.427252 -0.518347 H -4.583186 -0.017834 -2.333123 H -3.560109 -1.267464 -1.629268 NMA-30water-NPT-pos-1_02109 FINAL SINGLE POINT ENERGY -248.219967563654 Magnitude (Debye) : 3.92130 C -0.578577 0.538235 -1.198224 H -0.652980 0.628378 -0.071057 H -0.102707 1.477809 -1.514968 H 0.038231 -0.255873 -1.473064 C -1.897276 0.390680 -1.791219 O -1.946085 -0.000764 -2.967433 N -3.032434 0.651659 -1.101127 H -2.839493 0.972561 -0.164562 C -4.039758 -0.302480 -1.438225 H -4.655523 -0.411569 -0.525921 H -4.594509 -0.013810 -2.331532 H -3.550868 -1.279067 -1.625694 NMA-30water-NPT-pos-1_02110 FINAL SINGLE POINT ENERGY -248.219523736699 Magnitude (Debye) : 3.86366 C -0.586788 0.533752 -1.192931 H -0.703944 0.623982 -0.052637 H -0.106453 1.464731 -1.507301 H 0.040731 -0.269082 -1.479613 C -1.894974 0.386753 -1.797056 O -1.955805 0.002000 -2.966389 N -3.029920 0.645853 -1.101649 H -2.836981 0.986221 -0.163355 C -4.041827 -0.300870 -1.445794 H -4.664588 -0.395786 -0.539974 H -4.607577 -0.009382 -2.326697 H -3.545427 -1.287732 -1.621648 NMA-30water-NPT-pos-1_02111 FINAL SINGLE POINT ENERGY -248.219797864316 Magnitude (Debye) : 3.82117 C -0.594764 0.530630 -1.185181 H -0.752154 0.617163 -0.050961 H -0.110434 1.450749 -1.499844 H 0.048635 -0.289864 -1.487384 C -1.893155 0.383015 -1.803817 O -1.965584 0.004554 -2.965557 N -3.026149 0.640410 -1.102216 H -2.840152 0.995964 -0.162089 C -4.044605 -0.300328 -1.452448 H -4.675964 -0.380683 -0.559385 H -4.621683 -0.004489 -2.320275 H -3.545750 -1.290933 -1.617165 NMA-30water-NPT-pos-1_02112 FINAL SINGLE POINT ENERGY -248.220250813208 Magnitude (Debye) : 3.79352 C -0.602162 0.528148 -1.175245 H -0.795579 0.607653 -0.065621 H -0.113678 1.437874 -1.492652 H 0.056572 -0.311537 -1.492919 C -1.891954 0.379602 -1.811080 O -1.975339 0.006794 -2.965216 N -3.021153 0.635385 -1.102706 H -2.849140 1.000670 -0.162765 C -4.047899 -0.300817 -1.458124 H -4.690072 -0.366975 -0.581874 H -4.636117 0.000991 -2.314032 H -3.552758 -1.287936 -1.612596 NMA-30water-NPT-pos-1_02113 FINAL SINGLE POINT ENERGY -248.220334833881 Magnitude (Debye) : 3.77692 C -0.608688 0.525654 -1.163737 H -0.832901 0.595607 -0.092047 H -0.115283 1.427828 -1.485770 H 0.059933 -0.328347 -1.493260 C -1.891435 0.376651 -1.818417 O -1.985019 0.008619 -2.965678 N -3.015108 0.630762 -1.103103 H -2.863410 0.999993 -0.165850 C -4.051614 -0.302117 -1.462847 H -4.707564 -0.355202 -0.604561 H -4.650055 0.007148 -2.309468 H -3.566226 -1.279982 -1.608563 NMA-30water-NPT-pos-1_02114 FINAL SINGLE POINT ENERGY -248.219437646127 Magnitude (Debye) : 3.76768 C -0.614125 0.522721 -1.151586 H -0.863956 0.581594 -0.121517 H -0.114795 1.421474 -1.479000 H 0.055973 -0.336819 -1.486517 C -1.891604 0.374292 -1.825447 O -1.994602 0.009942 -2.967264 N -3.008334 0.626443 -1.103500 H -2.881850 0.994431 -0.170174 C -4.055812 -0.303833 -1.466700 H -4.728888 -0.345655 -0.624777 H -4.662492 0.013957 -2.307550 H -3.584843 -1.270181 -1.605865 NMA-30water-NPT-pos-1_02115 FINAL SINGLE POINT ENERGY -248.218059888740 Magnitude (Debye) : 3.76536 C -0.618302 0.519204 -1.139953 H -0.889981 0.566486 -0.142319 H -0.112407 1.418570 -1.471759 H 0.044007 -0.336004 -1.472033 C -1.892405 0.372629 -1.831866 O -2.004084 0.010693 -2.970254 N -3.001254 0.622272 -1.104063 H -2.902995 0.985123 -0.173396 C -4.060718 -0.305446 -1.469764 H -4.753769 -0.338355 -0.640868 H -4.672277 0.021248 -2.308628 H -3.606506 -1.262945 -1.605334 NMA-30water-NPT-pos-1_02116 FINAL SINGLE POINT ENERGY -248.218055332215 Magnitude (Debye) : 3.77342 C -0.621154 0.515233 -1.129854 H -0.912885 0.551162 -0.144036 H -0.108852 1.418007 -1.463103 H 0.025412 -0.327488 -1.450391 C -1.893735 0.371728 -1.837462 O -2.013457 0.010833 -2.974825 N -2.994325 0.618065 -1.104949 H -2.925294 0.973375 -0.173041 C -4.066625 -0.306431 -1.472078 H -4.780909 -0.333101 -0.652574 H -4.678267 0.028747 -2.312546 H -3.629006 -1.262629 -1.607608 NMA-30water-NPT-pos-1_02117 FINAL SINGLE POINT ENERGY -248.219669677418 Magnitude (Debye) : 3.79606 C -0.622897 0.511199 -1.121609 H -0.933346 0.536231 -0.124000 H -0.105082 1.418351 -1.451941 H 0.003625 -0.315455 -1.423387 C -1.895449 0.371600 -1.842131 O -2.022693 0.010362 -2.981010 N -2.987983 0.613656 -1.106208 H -2.947304 0.960086 -0.167829 C -4.073767 -0.306433 -1.473646 H -4.808169 -0.329548 -0.660804 H -4.679546 0.036150 -2.318875 H -3.650967 -1.271540 -1.612860 NMA-30water-NPT-pos-1_02118 FINAL SINGLE POINT ENERGY -248.220627295189 Magnitude (Debye) : 3.83509 C -0.624106 0.507681 -1.114667 H -0.949766 0.522104 -0.089144 H -0.101918 1.418370 -1.437330 H -0.016160 -0.306388 -1.393790 C -1.897387 0.372184 -1.845884 O -2.031730 0.009323 -2.988681 N -2.982615 0.608928 -1.107716 H -2.967719 0.945397 -0.158522 C -4.082194 -0.305396 -1.474471 H -4.833123 -0.327273 -0.667001 H -4.675609 0.043216 -2.327139 H -3.672424 -1.288506 -1.620628 NMA-30water-NPT-pos-1_02119 FINAL SINGLE POINT ENERGY -248.220183485446 Magnitude (Debye) : 3.89000 C -0.625510 0.505255 -1.108076 H -0.959576 0.509229 -0.050772 H -0.099783 1.417337 -1.418733 H -0.028416 -0.307318 -1.364579 C -1.899391 0.373358 -1.848846 O -2.040466 0.007802 -2.997557 N -2.978538 0.603811 -1.109208 H -2.985286 0.928832 -0.147613 C -4.091754 -0.303542 -1.474599 H -4.853703 -0.325789 -0.672500 H -4.666465 0.049833 -2.336961 H -3.694494 -1.309288 -1.629891 NMA-30water-NPT-pos-1_02120 FINAL SINGLE POINT ENERGY -248.219933430947 Magnitude (Debye) : 3.95900 C -0.627618 0.504185 -1.101040 H -0.960987 0.498126 -0.018838 H -0.098577 1.415121 -1.396161 H -0.030071 -0.322127 -1.337670 C -1.901336 0.374939 -1.851245 O -2.048775 0.005918 -3.007245 N -2.975990 0.598256 -1.110369 H -2.998789 0.909785 -0.138078 C -4.102146 -0.301222 -1.474123 H -4.868686 -0.324557 -0.678087 H -4.652624 0.056043 -2.348102 H -3.718481 -1.328494 -1.639369 NMA-30water-NPT-pos-1_02121 FINAL SINGLE POINT ENERGY -248.220644152626 Magnitude (Debye) : 4.03881 C -0.630491 0.504191 -1.093163 H -0.953664 0.489277 0.000390 H -0.097691 1.412135 -1.370169 H -0.022603 -0.348538 -1.313230 C -1.903146 0.376713 -1.853383 O -2.056521 0.003815 -3.017297 N -2.975132 0.592209 -1.110947 H -3.007176 0.887972 -0.132073 C -4.113016 -0.298763 -1.473196 H -4.877980 -0.322993 -0.683795 H -4.635027 0.062029 -2.360391 H -3.745154 -1.341517 -1.647842 NMA-30water-NPT-pos-1_02122 FINAL SINGLE POINT ENERGY -248.221623608149 Magnitude (Debye) : 4.12288 C -0.633829 0.504580 -1.084426 H -0.938682 0.483023 0.004612 H -0.096166 1.409153 -1.341744 H -0.010918 -0.379419 -1.290439 C -1.904810 0.378455 -1.855593 O -2.063587 0.001648 -3.027282 N -2.976047 0.585603 -1.110828 H -3.009712 0.863640 -0.130143 C -4.124032 -0.296368 -1.472029 H -4.882671 -0.320492 -0.688914 H -4.614918 0.068054 -2.373611 H -3.774456 -1.345684 -1.654385 NMA-30water-NPT-pos-1_02123 FINAL SINGLE POINT ENERGY -248.222112242380 Magnitude (Debye) : 4.20175 C -0.637212 0.504617 -1.075106 H -0.918344 0.479510 -0.004554 H -0.093003 1.406987 -1.312128 H -0.000426 -0.406785 -1.268649 C -1.906390 0.379959 -1.858193 O -2.069891 -0.000436 -3.036836 N -2.978745 0.578364 -1.110060 H -3.006087 0.837538 -0.131055 C -4.134939 -0.294073 -1.470884 H -4.884810 -0.316450 -0.692198 H -4.593702 0.074387 -2.387349 H -3.805525 -1.340709 -1.658496 NMA-30water-NPT-pos-1_02124 FINAL SINGLE POINT ENERGY -248.221652493305 Magnitude (Debye) : 4.26516 C -0.640240 0.503783 -1.065751 H -0.896013 0.478651 -0.021487 H -0.087507 1.406084 -1.282644 H 0.004901 -0.424601 -1.247876 C -1.908003 0.381051 -1.861426 O -2.075388 -0.002302 -3.045680 N -2.983160 0.570418 -1.108832 H -2.996398 0.810704 -0.132219 C -4.145590 -0.291736 -1.470025 H -4.886872 -0.310277 -0.692325 H -4.572822 0.081253 -2.400928 H -3.836842 -1.328726 -1.660143 NMA-30water-NPT-pos-1_02125 FINAL SINGLE POINT ENERGY -248.220518268656 Magnitude (Debye) : 4.30493 C -0.642577 0.501868 -1.057162 H -0.875774 0.480127 -0.036986 H -0.079564 1.406232 -1.254549 H 0.003069 -0.429683 -1.228729 C -1.909794 0.381604 -1.865424 O -2.080051 -0.003840 -3.053617 N -2.989139 0.561718 -1.107392 H -2.981053 0.784100 -0.130729 C -4.155957 -0.289069 -1.469651 H -4.890996 -0.301416 -0.688532 H -4.553671 0.088809 -2.413444 H -3.866472 -1.313932 -1.659735 NMA-30water-NPT-pos-1_02126 FINAL SINGLE POINT ENERGY -248.220194936216 Magnitude (Debye) : 4.31654 C -0.644009 0.498952 -1.050198 H -0.861615 0.483515 -0.040826 H -0.069698 1.406574 -1.228931 H -0.005961 -0.421768 -1.212186 C -1.911914 0.381531 -1.870187 O -2.083861 -0.004965 -3.060511 N -2.996441 0.552270 -1.105930 H -2.960688 0.758223 -0.124843 C -4.166112 -0.285706 -1.469830 H -4.898283 -0.289392 -0.681183 H -4.537520 0.097150 -2.423945 H -3.892477 -1.301600 -1.657942 NMA-30water-NPT-pos-1_02127 FINAL SINGLE POINT ENERGY -248.221748530793 Magnitude (Debye) : 4.29901 C -0.644548 0.495368 -1.045331 H -0.856109 0.488475 -0.027292 H -0.058938 1.405920 -1.206644 H -0.020337 -0.403533 -1.199394 C -1.914495 0.380783 -1.875587 O -2.086795 -0.005616 -3.066275 N -3.004737 0.542144 -1.104486 H -2.936209 0.732903 -0.115094 C -4.176183 -0.281348 -1.470489 H -4.908541 -0.273914 -0.671900 H -4.525463 0.106304 -2.431657 H -3.913491 -1.296264 -1.655355 NMA-30water-NPT-pos-1_02128 FINAL SINGLE POINT ENERGY -248.223492992901 Magnitude (Debye) : 4.25439 C -0.644521 0.491660 -1.042294 H -0.859543 0.494754 0.000473 H -0.048550 1.403191 -1.188263 H -0.036349 -0.380616 -1.191511 C -1.917642 0.379343 -1.881397 O -2.088821 -0.005755 -3.070854 N -3.013618 0.531459 -1.102943 H -2.908911 0.707443 -0.104155 C -4.186264 -0.275922 -1.471459 H -4.920605 -0.254977 -0.663120 H -4.518341 0.116229 -2.436171 H -3.929249 -1.299655 -1.652114 NMA-30water-NPT-pos-1_02129 FINAL SINGLE POINT ENERGY -248.223590781553 Magnitude (Debye) : 4.18923 C -0.644516 0.488527 -1.040278 H -0.870388 0.501946 0.032717 H -0.039719 1.397800 -1.174139 H -0.048859 -0.360996 -1.189559 C -1.921425 0.377221 -1.887317 O -2.089903 -0.005366 -3.074228 N -3.022615 0.520363 -1.101119 H -2.880500 0.680989 -0.095537 C -4.196364 -0.269641 -1.472548 H -4.932969 -0.232909 -0.657329 H -4.516684 0.126802 -2.437523 H -3.940703 -1.309849 -1.647805 NMA-30water-NPT-pos-1_02130 FINAL SINGLE POINT ENERGY -248.223014597196 Magnitude (Debye) : 4.11357 C -0.645179 0.486612 -1.038431 H -0.886390 0.509354 0.058934 H -0.033269 1.389892 -1.164483 H -0.052970 -0.352491 -1.194127 C -1.925880 0.374454 -1.893023 O -2.090013 -0.004457 -3.076420 N -3.031257 0.509002 -1.098868 H -2.852930 0.652862 -0.092089 C -4.206419 -0.262919 -1.473590 H -4.944412 -0.208317 -0.656362 H -4.520701 0.137837 -2.436174 H -3.949640 -1.322379 -1.641748 NMA-30water-NPT-pos-1_02131 FINAL SINGLE POINT ENERGY -248.223743747266 Magnitude (Debye) : 4.03781 C -0.646922 0.486147 -1.036213 H -0.905304 0.516095 0.071602 H -0.029474 1.380356 -1.159455 H -0.046924 -0.358502 -1.204845 C -1.931010 0.371099 -1.898190 O -2.089154 -0.003052 -3.077526 N -3.039128 0.497508 -1.096166 H -2.828100 0.622752 -0.094974 C -4.216344 -0.256198 -1.474474 H -4.954417 -0.181976 -0.660975 H -4.530275 0.149109 -2.432885 H -3.958103 -1.332314 -1.633402 NMA-30water-NPT-pos-1_02132 FINAL SINGLE POINT ENERGY -248.225539803433 Magnitude (Debye) : 3.96956 C -0.649776 0.486775 -1.033514 H -0.925251 0.521293 0.067241 H -0.028050 1.370631 -1.159190 H -0.033647 -0.375743 -1.220045 C -1.936789 0.367233 -1.902516 O -2.087367 -0.001194 -3.077724 N -3.045928 0.485999 -1.093137 H -2.807545 0.590735 -0.103262 C -4.226086 -0.249826 -1.475164 H -4.963330 -0.154687 -0.670697 H -4.544968 0.160357 -2.428532 H -3.967934 -1.335907 -1.622627 NMA-30water-NPT-pos-1_02133 FINAL SINGLE POINT ENERGY -248.226982860385 Magnitude (Debye) : 3.91340 C -0.653496 0.487779 -1.030615 H -0.944933 0.524246 0.046468 H -0.028371 1.362321 -1.163779 H -0.018925 -0.396791 -1.237161 C -1.943164 0.362950 -1.905719 O -2.084735 0.001060 -3.077265 N -3.051489 0.474569 -1.090048 H -2.792183 0.557186 -0.114057 C -4.235641 -0.243990 -1.475705 H -4.972267 -0.127145 -0.683968 H -4.564010 0.171278 -2.423892 H -3.980524 -1.331397 -1.609734 NMA-30water-NPT-pos-1_02134 FINAL SINGLE POINT ENERGY -248.227137452200 Magnitude (Debye) : 3.87209 C -0.657762 0.488457 -1.028124 H -0.963872 0.524548 0.013990 H -0.029843 1.356720 -1.173191 H -0.008425 -0.414250 -1.253558 C -1.950044 0.358347 -1.907546 O -2.081365 0.003645 -3.076436 N -3.055763 0.463301 -1.087250 H -2.782243 0.522609 -0.123229 C -4.245063 -0.238700 -1.476194 H -4.982763 -0.099851 -0.698531 H -4.586303 0.181513 -2.419497 H -3.996688 -1.319228 -1.595419 NMA-30water-NPT-pos-1_02135 FINAL SINGLE POINT ENERGY -248.226140501595 Magnitude (Debye) : 3.84760 C -0.662249 0.488336 -1.026902 H -0.982649 0.522158 -0.021621 H -0.032294 1.354382 -1.187168 H -0.006041 -0.423032 -1.267114 C -1.957304 0.353521 -1.907776 O -2.077369 0.006495 -3.075521 N -3.058786 0.452266 -1.085065 H -2.777517 0.487452 -0.126826 C -4.254461 -0.233796 -1.476740 H -4.996197 -0.073107 -0.712077 H -4.610466 0.190672 -2.415590 H -4.016645 -1.301959 -1.580623 NMA-30water-NPT-pos-1_02136 FINAL SINGLE POINT ENERGY -248.225255882113 Magnitude (Debye) : 3.84133 C -0.666657 0.487224 -1.027914 H -1.002744 0.517390 -0.049599 H -0.036177 1.354965 -1.205131 H -0.013517 -0.420885 -1.276479 C -1.964779 0.348553 -1.906256 O -2.072851 0.009546 -3.074758 N -3.060625 0.441525 -1.083651 H -2.777858 0.452003 -0.122839 C -4.264008 -0.228965 -1.477397 H -5.013148 -0.047107 -0.722939 H -4.634946 0.198375 -2.412216 H -4.040077 -1.283870 -1.566361 NMA-30water-NPT-pos-1_02137 FINAL SINGLE POINT ENERGY -248.225970700529 Magnitude (Debye) : 3.85356 C -0.670810 0.485201 -1.031853 H -1.025322 0.510787 -0.061450 H -0.042458 1.357449 -1.226147 H -0.030463 -0.408374 -1.281181 C -1.972275 0.343500 -1.902921 O -2.067891 0.012748 -3.074300 N -3.061351 0.431118 -1.082927 H -2.783525 0.416501 -0.112234 C -4.273919 -0.223805 -1.478128 H -5.032994 -0.022084 -0.730525 H -4.658168 0.204325 -2.409371 H -4.066343 -1.269997 -1.553527 NMA-30water-NPT-pos-1_02138 FINAL SINGLE POINT ENERGY -248.227734130887 Magnitude (Debye) : 3.88330 C -0.674853 0.482594 -1.038703 H -1.049331 0.502947 -0.056156 H -0.052265 1.360595 -1.249026 H -0.054319 -0.388939 -1.281694 C -1.979567 0.338391 -1.897823 O -2.062540 0.016068 -3.074200 N -3.061051 0.421035 -1.082606 H -2.795025 0.381331 -0.098404 C -4.284388 -0.217962 -1.478818 H -5.054014 0.001613 -0.735245 H -4.678699 0.208373 -2.407154 H -4.094838 -1.264411 -1.542690 NMA-30water-NPT-pos-1_02139 FINAL SINGLE POINT ENERGY -248.228191704030 Magnitude (Debye) : 3.92929 C -0.679318 0.479950 -1.047712 H -1.071134 0.494503 -0.040399 H -0.066474 1.363409 -1.272523 H -0.080345 -0.368915 -1.279479 C -1.986424 0.333227 -1.891148 O -2.056834 0.019494 -3.074418 N -3.059889 0.411212 -1.082320 H -2.812616 0.347120 -0.085504 C -4.295531 -0.211289 -1.479314 H -5.073947 0.023561 -0.738063 H -4.695405 0.210555 -2.405881 H -4.125333 -1.268290 -1.534003 NMA-30water-NPT-pos-1_02140 FINAL SINGLE POINT ENERGY -248.226972063189 Magnitude (Debye) : 3.99129 C -0.684951 0.477934 -1.057824 H -1.086324 0.486191 -0.023584 H -0.085404 1.365427 -1.295591 H -0.102319 -0.356591 -1.276714 C -1.992621 0.327984 -1.883228 O -2.050810 0.023031 -3.074859 N -3.058152 0.401543 -1.081745 H -2.835891 0.314677 -0.076822 C -4.307374 -0.203922 -1.479485 H -5.090700 0.043402 -0.739969 H -4.707572 0.211113 -2.406107 H -4.158001 -1.279213 -1.527267 NMA-30water-NPT-pos-1_02141 FINAL SINGLE POINT ENERGY -248.226173717964 Magnitude (Debye) : 4.06933 C -0.692379 0.477062 -1.068117 H -1.091607 0.478812 -0.013376 H -0.108674 1.366771 -1.317564 H -0.114860 -0.358944 -1.275396 C -1.997962 0.322622 -1.874523 O -2.044534 0.026697 -3.075412 N -3.056258 0.391900 -1.080675 H -2.863671 0.284846 -0.073831 C -4.319872 -0.196206 -1.479256 H -5.102898 0.060996 -0.741607 H -4.714936 0.210457 -2.408529 H -4.193098 -1.292346 -1.522107 NMA-30water-NPT-pos-1_02142 FINAL SINGLE POINT ENERGY -248.226979985012 Magnitude (Debye) : 4.16175 C -0.701778 0.477337 -1.078027 H -1.085511 0.473125 -0.014042 H -0.135227 1.368032 -1.338234 H -0.116644 -0.376991 -1.276197 C -2.002293 0.317081 -1.865578 O -2.038096 0.030514 -3.075969 N -3.054719 0.382160 -1.079054 H -2.894163 0.258314 -0.075880 C -4.332943 -0.188538 -1.478632 H -5.110175 0.076544 -0.743097 H -4.717617 0.209098 -2.413771 H -4.230616 -1.302499 -1.518131 NMA-30water-NPT-pos-1_02143 FINAL SINGLE POINT ENERGY -248.227939633133 Magnitude (Debye) : 4.26327 C -0.712793 0.478181 -1.087368 H -1.068371 0.469755 -0.026270 H -0.163520 1.370038 -1.357815 H -0.111127 -0.404665 -1.278398 C -2.005516 0.311289 -1.856961 O -2.031603 0.034500 -3.076430 N -3.054066 0.372221 -1.076960 H -2.925243 0.235478 -0.080440 C -4.346471 -0.181246 -1.477710 H -5.113206 0.090638 -0.744026 H -4.715981 0.207550 -2.422108 H -4.270138 -1.305721 -1.515005 NMA-30water-NPT-pos-1_02144 FINAL SINGLE POINT ENERGY -248.227650118531 Magnitude (Debye) : 4.36423 C -0.724734 0.478788 -1.096235 H -1.042091 0.469133 -0.047268 H -0.191877 1.373514 -1.376811 H -0.103845 -0.432773 -1.280948 C -2.007612 0.305165 -1.849196 O -2.025159 0.038670 -3.076705 N -3.054768 0.362008 -1.074563 H -2.954792 0.216420 -0.083932 C -4.360309 -0.174522 -1.476667 H -5.113509 0.104240 -0.743588 H -4.710513 0.206253 -2.433236 H -4.310880 -1.300064 -1.512462 NMA-30water-NPT-pos-1_02145 FINAL SINGLE POINT ENERGY -248.226201664489 Magnitude (Debye) : 4.45172 C -0.736812 0.478513 -1.104931 H -1.009782 0.471501 -0.070965 H -0.218890 1.378713 -1.395828 H -0.099575 -0.453298 -1.283316 C -2.008665 0.298635 -1.842707 O -2.018849 0.043024 -3.076711 N -3.057160 0.351469 -1.072038 H -2.980995 0.201044 -0.083144 C -4.374281 -0.168403 -1.475730 H -5.113025 0.118550 -0.740894 H -4.701740 0.205547 -2.446214 H -4.351845 -1.285809 -1.510289 NMA-30water-NPT-pos-1_02146 FINAL SINGLE POINT ENERGY -248.224810408111 Magnitude (Debye) : 4.51243 C -0.748259 0.477028 -1.113883 H -0.975077 0.476958 -0.089145 H -0.243701 1.385155 -1.415372 H -0.101184 -0.461213 -1.285638 C -2.008881 0.291638 -1.837768 O -2.012730 0.047554 -3.076380 N -3.061400 0.340558 -1.069472 H -3.002499 0.189297 -0.076715 C -4.388202 -0.162756 -1.475115 H -5.113528 0.134773 -0.735436 H -4.690242 0.205713 -2.459619 H -4.391991 -1.265404 -1.508300 NMA-30water-NPT-pos-1_02147 FINAL SINGLE POINT ENERGY -248.224875971392 Magnitude (Debye) : 4.53636 C -0.758445 0.474325 -1.123414 H -0.941030 0.485571 -0.094631 H -0.266041 1.391678 -1.435717 H -0.109501 -0.454688 -1.288547 C -2.008587 0.284139 -1.834487 O -2.006832 0.052237 -3.075670 N -3.067465 0.329223 -1.066828 H -3.018434 0.181294 -0.065775 C -4.401903 -0.157292 -1.474954 H -5.116060 0.153831 -0.727534 H -4.676695 0.207039 -2.471883 H -4.430434 -1.243105 -1.506327 NMA-30water-NPT-pos-1_02148 FINAL SINGLE POINT ENERGY -248.226353438252 Magnitude (Debye) : 4.51982 C -0.766964 0.470669 -1.133411 H -0.909295 0.497390 -0.085653 H -0.286072 1.396789 -1.456853 H -0.123381 -0.434964 -1.292982 C -2.008214 0.276129 -1.832808 O -2.001166 0.057034 -3.074572 N -3.075178 0.317419 -1.063991 H -3.028361 0.177225 -0.053277 C -4.415250 -0.151621 -1.475254 H -5.120684 0.176127 -0.718531 H -4.661902 0.209862 -2.481683 H -4.466620 -1.224027 -1.504192 NMA-30water-NPT-pos-1_02149 FINAL SINGLE POINT ENERGY -248.227663255597 Magnitude (Debye) : 4.46713 C -0.773678 0.466575 -1.143225 H -0.880417 0.512257 -0.067279 H -0.304146 1.399146 -1.478555 H -0.139646 -0.406350 -1.300079 C -2.008261 0.267635 -1.832540 O -1.995742 0.061894 -3.073138 N -3.084264 0.305118 -1.060867 H -3.032262 0.177155 -0.042579 C -4.428159 -0.145392 -1.475904 H -5.126688 0.201475 -0.710544 H -4.646798 0.214558 -2.488255 H -4.500400 -1.212445 -1.501694 NMA-30water-NPT-pos-1_02150 FINAL SINGLE POINT ENERGY -248.227688669524 Magnitude (Debye) : 4.39055 C -0.778690 0.462781 -1.151946 H -0.854710 0.529600 -0.048139 H -0.320593 1.397982 -1.500528 H -0.153109 -0.376048 -1.311115 C -2.009238 0.258715 -1.833405 O -1.990593 0.066760 -3.071492 N -3.094401 0.292325 -1.057455 H -3.030533 0.180881 -0.036176 C -4.440610 -0.138450 -1.476727 H -5.133085 0.229217 -0.705890 H -4.632397 0.221472 -2.491552 H -4.531913 -1.209915 -1.498605 NMA-30water-NPT-pos-1_02151 FINAL SINGLE POINT ENERGY -248.227433449378 Magnitude (Debye) : 4.30713 C -0.782288 0.460101 -1.158768 H -0.832651 0.548458 -0.036162 H -0.335575 1.393344 -1.522566 H -0.157535 -0.352688 -1.327342 C -2.011590 0.249451 -1.835071 O -1.985780 0.071567 -3.069820 N -3.105259 0.279077 -1.053880 H -3.023930 0.187902 -0.034999 C -4.452639 -0.130916 -1.477535 H -5.139106 0.258458 -0.706478 H -4.619701 0.230839 -2.492189 H -4.561360 -1.214509 -1.494732 NMA-30water-NPT-pos-1_02152 FINAL SINGLE POINT ENERGY -248.228762366152 Magnitude (Debye) : 4.23326 C -0.784751 0.459091 -1.163208 H -0.814725 0.567655 -0.036307 H -0.349002 1.386104 -1.544663 H -0.148455 -0.342497 -1.349430 C -2.015631 0.239939 -1.837177 O -1.981385 0.076259 -3.068347 N -3.116523 0.265439 -1.050384 H -3.013452 0.197501 -0.038276 C -4.464319 -0.123110 -1.478177 H -5.144510 0.288322 -0.713358 H -4.609582 0.242698 -2.491216 H -4.588868 -1.221829 -1.489993 NMA-30water-NPT-pos-1_02153 FINAL SINGLE POINT ENERGY -248.231456971464 Magnitude (Debye) : 4.18013 C -0.786100 0.459708 -1.165221 H -0.801192 0.586008 -0.049937 H -0.360566 1.377702 -1.567021 H -0.126465 -0.345272 -1.376619 C -2.021503 0.230271 -1.839354 O -1.977497 0.080787 -3.067295 N -3.127894 0.251491 -1.047282 H -3.000205 0.208873 -0.043893 C -4.475714 -0.115409 -1.478571 H -5.149679 0.318181 -0.726519 H -4.602669 0.256832 -2.489769 H -4.614522 -1.226913 -1.484463 NMA-30water-NPT-pos-1_02154 FINAL SINGLE POINT ENERGY -248.233333111714 Magnitude (Debye) : 4.15221 C -0.786085 0.461368 -1.165230 H -0.791953 0.602576 -0.074700 H -0.369888 1.369708 -1.589932 H -0.097179 -0.354886 -1.406500 C -2.029162 0.220541 -1.841242 O -1.974193 0.085107 -3.066853 N -3.139076 0.237316 -1.044886 H -2.985327 0.221269 -0.049261 C -4.486852 -0.108122 -1.478721 H -5.155529 0.347784 -0.744924 H -4.599267 0.272726 -2.488706 H -4.638445 -1.225785 -1.478349 NMA-30water-NPT-pos-1_02155 FINAL SINGLE POINT ENERGY -248.232997521924 Magnitude (Debye) : 4.14800 C -0.784425 0.463323 -1.164065 H -0.786544 0.616939 -0.104526 H -0.376773 1.363299 -1.613544 H -0.067847 -0.363671 -1.435820 C -2.038402 0.210839 -1.842513 O -1.971532 0.089186 -3.067143 N -3.149767 0.222985 -1.043412 H -2.970014 0.234082 -0.052500 C -4.497705 -0.101417 -1.478716 H -5.163246 0.377255 -0.766783 H -4.599332 0.289570 -2.488388 H -4.660880 -1.216274 -1.471932 NMA-30water-NPT-pos-1_02156 FINAL SINGLE POINT ENERGY -248.231083821948 Magnitude (Debye) : 4.16237 C -0.780995 0.464956 -1.162837 H -0.784216 0.629379 -0.130366 H -0.381399 1.358900 -1.637594 H -0.044433 -0.365776 -1.461462 C -2.048897 0.201266 -1.842911 O -1.969548 0.092988 -3.068207 N -3.159653 0.208566 -1.042911 H -2.955628 0.246825 -0.053349 C -4.508206 -0.095288 -1.478694 H -5.173879 0.406917 -0.790027 H -4.602512 0.306328 -2.488680 H -4.682247 -1.198342 -1.465501 NMA-30water-NPT-pos-1_02157 FINAL SINGLE POINT ENERGY -248.229374004416 Magnitude (Debye) : 4.18937 C -0.775860 0.465890 -1.162652 H -0.784093 0.640679 -0.143015 H -0.384365 1.356173 -1.661273 H -0.030554 -0.358166 -1.481009 C -2.060243 0.191925 -1.842283 O -1.968266 0.096481 -3.070008 N -3.168433 0.194126 -1.043275 H -2.943725 0.259027 -0.053170 C -4.518289 -0.089527 -1.478793 H -5.187875 0.436977 -0.812869 H -4.608232 0.321877 -2.489156 H -4.703214 -1.174142 -1.459293 NMA-30water-NPT-pos-1_02158 FINAL SINGLE POINT ENERGY -248.229229487253 Magnitude (Debye) : 4.22423 C -0.769264 0.466030 -1.164176 H -0.785327 0.651318 -0.138140 H -0.386543 1.354357 -1.683297 H -0.027393 -0.340541 -1.492988 C -2.072005 0.182927 -1.840603 O -1.967714 0.099632 -3.072437 N -3.175859 0.179737 -1.044307 H -2.935882 0.270190 -0.054056 C -4.527928 -0.083734 -1.479105 H -5.204752 0.467208 -0.834206 H -4.615802 0.335168 -2.489403 H -4.724731 -1.147758 -1.453449 NMA-30water-NPT-pos-1_02159 FINAL SINGLE POINT ENERGY -248.229380856747 Magnitude (Debye) : 4.26463 C -0.761633 0.465577 -1.167330 H -0.787130 0.660733 -0.119421 H -0.388853 1.352752 -1.702202 H -0.033697 -0.315215 -1.497049 C -2.083738 0.174389 -1.837989 O -1.967939 0.102408 -3.075346 N -3.181796 0.165468 -1.045814 H -2.933399 0.279837 -0.057711 C -4.537165 -0.077390 -1.479668 H -5.223110 0.496848 -0.853671 H -4.624516 0.345375 -2.489292 H -4.747961 -1.124310 -1.447984 NMA-30water-NPT-pos-1_02160 FINAL SINGLE POINT ENERGY -248.227968098821 Magnitude (Debye) : 4.31135 C -0.753604 0.464998 -1.171460 H -0.788729 0.667550 -0.095957 H -0.392048 1.351094 -1.716719 H -0.045636 -0.287157 -1.494193 C -2.095006 0.166421 -1.834687 O -1.969013 0.104784 -3.078566 N -3.186265 0.151377 -1.047670 H -2.937032 0.287625 -0.064675 C -4.546114 -0.070026 -1.480473 H -5.241009 0.524776 -0.871346 H -4.633736 0.351986 -2.489123 H -4.773981 -1.108174 -1.442826 NMA-30water-NPT-pos-1_02161 FINAL SINGLE POINT ENERGY -248.224786840341 Magnitude (Debye) : 4.36698 C -0.746016 0.464921 -1.175726 H -0.789428 0.670442 -0.077133 H -0.396558 1.349700 -1.726076 H -0.056918 -0.263752 -1.486830 C -2.105381 0.159122 -1.831053 O -1.971024 0.106739 -3.081928 N -3.189452 0.137499 -1.049838 H -2.946849 0.293449 -0.074050 C -4.554951 -0.061430 -1.481496 H -5.256497 0.549877 -0.887366 H -4.642936 0.354823 -2.489633 H -4.803285 -1.100890 -1.437893 NMA-30water-NPT-pos-1_02162 FINAL SINGLE POINT ENERGY -248.221842486496 Magnitude (Debye) : 4.43300 C -0.739771 0.465958 -1.179405 H -0.788720 0.668692 -0.069427 H -0.402411 1.349362 -1.730138 H -0.060337 -0.253073 -1.478116 C -2.114439 0.152574 -1.827505 O -1.974057 0.108265 -3.085260 N -3.191676 0.123845 -1.052358 H -2.962256 0.297465 -0.083715 C -4.563877 -0.051749 -1.482709 H -5.268065 0.571409 -0.901636 H -4.651705 0.353991 -2.491820 H -4.835410 -1.100296 -1.433186 NMA-30water-NPT-pos-1_02163 FINAL SINGLE POINT ENERGY -248.221172882485 Magnitude (Debye) : 4.50776 C -0.735496 0.468376 -1.182095 H -0.786362 0.662318 -0.075483 H -0.409215 1.351056 -1.729371 H -0.051588 -0.259811 -1.470235 C -2.121776 0.146837 -1.824472 O -1.978170 0.109356 -3.088390 N -3.193315 0.110407 -1.055294 H -2.982199 0.299989 -0.091066 C -4.573051 -0.041403 -1.484106 H -5.274896 0.589247 -0.913720 H -4.659724 0.349788 -2.496636 H -4.869013 -1.101698 -1.428781 NMA-30water-NPT-pos-1_02164 FINAL SINGLE POINT ENERGY -248.221838814057 Magnitude (Debye) : 4.58571 C -0.733249 0.471825 -1.183849 H -0.782407 0.652015 -0.094021 H -0.416240 1.355592 -1.724673 H -0.032600 -0.281706 -1.463025 C -2.127026 0.141949 -1.822339 O -1.983378 0.110016 -3.091139 N -3.194728 0.097181 -1.058661 H -3.005473 0.301287 -0.094143 C -4.582527 -0.030915 -1.485717 H -5.276924 0.603990 -0.922876 H -4.666744 0.342598 -2.504623 H -4.902332 -1.100015 -1.424768 NMA-30water-NPT-pos-1_02165 FINAL SINGLE POINT ENERGY -248.221581785146 Magnitude (Debye) : 4.65603 C -0.732618 0.475493 -1.185127 H -0.777214 0.639053 -0.119913 H -0.422601 1.363319 -1.717111 H -0.010113 -0.310980 -1.454788 C -2.129909 0.137931 -1.821395 O -1.989657 0.110248 -3.093341 N -3.196201 0.084178 -1.062370 H -3.030981 0.301336 -0.092679 C -4.592221 -0.020757 -1.487631 H -5.274744 0.616893 -0.928208 H -4.672588 0.332833 -2.515635 H -4.933702 -1.091452 -1.421165 NMA-30water-NPT-pos-1_02166 FINAL SINGLE POINT ENERGY -248.220028674941 Magnitude (Debye) : 4.70339 C -0.733069 0.478507 -1.186631 H -0.771424 0.625100 -0.144724 H -0.427505 1.373936 -1.707640 H 0.008578 -0.338899 -1.444079 C -2.130275 0.134793 -1.821805 O -1.996949 0.110058 -3.094863 N -3.197922 0.071441 -1.066226 H -3.057774 0.299724 -0.088349 C -4.601945 -0.011268 -1.489989 H -5.269345 0.629621 -0.928915 H -4.677181 0.320945 -2.528774 H -4.961937 -1.074282 -1.417867 NMA-30water-NPT-pos-1_02167 FINAL SINGLE POINT ENERGY -248.219127222192 Magnitude (Debye) : 4.71282 C -0.734164 0.480231 -1.189088 H -0.765836 0.611809 -0.158967 H -0.430434 1.386460 -1.696886 H 0.018291 -0.358803 -1.430536 C -2.128134 0.132542 -1.823590 O -2.005188 0.109449 -3.095627 N -3.199989 0.059035 -1.070003 H -3.084914 0.295800 -0.083996 C -4.611447 -0.002606 -1.492950 H -5.261691 0.643831 -0.924635 H -4.680583 0.307507 -2.542606 H -4.986573 -1.049071 -1.414614 NMA-30water-NPT-pos-1_02168 FINAL SINGLE POINT ENERGY -248.220787069709 Magnitude (Debye) : 4.67546 C -0.735635 0.480368 -1.192889 H -0.761217 0.600219 -0.156693 H -0.431218 1.399395 -1.685081 H 0.016540 -0.366938 -1.414813 C -2.123672 0.131177 -1.826633 O -2.014299 0.108425 -3.095630 N -3.202429 0.047020 -1.073534 H -3.111349 0.288975 -0.082383 C -4.620475 0.005287 -1.496639 H -5.252295 0.660677 -0.915775 H -4.683005 0.293296 -2.555564 H -5.008006 -1.018582 -1.410975 NMA-30water-NPT-pos-1_02169 FINAL SINGLE POINT ENERGY -248.224206066110 Magnitude (Debye) : 4.59212 C -0.737379 0.478966 -1.197787 H -0.758223 0.590439 -0.139417 H -0.429983 1.411066 -1.672167 H 0.003397 -0.362441 -1.398270 C -2.117238 0.130689 -1.830700 O -2.024215 0.106994 -3.094954 N -3.205223 0.035439 -1.076787 H -3.135932 0.278990 -0.085150 C -4.628824 0.012675 -1.501106 H -5.241016 0.680468 -0.903684 H -4.684803 0.279306 -2.566399 H -5.027501 -0.987340 -1.406356 NMA-30water-NPT-pos-1_02170 FINAL SINGLE POINT ENERGY -248.227031531275 Magnitude (Debye) : 4.47409 C -0.739463 0.476365 -1.203002 H -0.757465 0.581989 -0.114911 H -0.427048 1.419987 -1.657991 H -0.018593 -0.347355 -1.382744 C -2.109315 0.131048 -1.835483 O -2.034867 0.105176 -3.093766 N -3.208324 0.024303 -1.079885 H -3.157521 0.266050 -0.092272 C -4.636355 0.019945 -1.506302 H -5.227223 0.702658 -0.890511 H -4.686436 0.266679 -2.574518 H -5.046895 -0.960541 -1.400069 NMA-30water-NPT-pos-1_02171 FINAL SINGLE POINT ENERGY -248.227790698601 Magnitude (Debye) : 4.34097 C -0.742124 0.473129 -1.207601 H -0.759553 0.574332 -0.092420 H -0.422804 1.425175 -1.642531 H -0.044343 -0.326781 -1.370392 C -2.100474 0.132208 -1.840639 O -2.046180 0.103007 -3.092287 N -3.211666 0.013589 -1.083087 H -3.175103 0.250790 -0.102049 C -4.642998 0.027436 -1.512086 H -5.210212 0.726142 -0.878764 H -4.688394 0.256559 -2.580114 H -5.067853 -0.942177 -1.391515 NMA-30water-NPT-pos-1_02172 FINAL SINGLE POINT ENERGY -248.226975778149 Magnitude (Debye) : 4.21517 C -0.745761 0.469982 -1.210790 H -0.765023 0.567110 -0.079022 H -0.417601 1.426339 -1.626031 H -0.066586 -0.308508 -1.363468 C -2.091313 0.134094 -1.845829 O -2.058053 0.100541 -3.090754 N -3.215152 0.003255 -1.086720 H -3.187899 0.234092 -0.111645 C -4.648752 0.035262 -1.518233 H -5.189614 0.749694 -0.870774 H -4.691120 0.249921 -2.584056 H -5.090941 -0.933135 -1.380460 NMA-30water-NPT-pos-1_02173 FINAL SINGLE POINT ENERGY -248.226723219376 Magnitude (Debye) : 4.11491 C -0.750773 0.467602 -1.212037 H -0.774234 0.560112 -0.078381 H -0.411654 1.423943 -1.609060 H -0.077940 -0.300661 -1.363825 C -2.082413 0.136609 -1.850742 O -2.070361 0.097837 -3.089377 N -3.218642 -0.006743 -1.091080 H -3.195419 0.216762 -0.118212 C -4.653660 0.043247 -1.524466 H -5.165633 0.772362 -0.868237 H -4.694943 0.247422 -2.587580 H -5.115198 -0.930745 -1.367252 NMA-30water-NPT-pos-1_02174 FINAL SINGLE POINT ENERGY -248.228311390690 Magnitude (Debye) : 4.04896 C -0.757247 0.466249 -1.211150 H -0.787299 0.553183 -0.090634 H -0.404985 1.419081 -1.592467 H -0.074954 -0.307043 -1.372120 C -2.074312 0.139633 -1.855125 O -2.082958 0.094960 -3.088327 N -3.221964 -0.016420 -1.096327 H -3.197507 0.199209 -0.120275 C -4.657758 0.051029 -1.530512 H -5.139105 0.793747 -0.871943 H -4.700039 0.249312 -2.591848 H -5.138599 -0.930206 -1.352772 NMA-30water-NPT-pos-1_02175 FINAL SINGLE POINT ENERGY -248.229948079109 Magnitude (Debye) : 4.01510 C -0.764753 0.465559 -1.208333 H -0.804086 0.546179 -0.112448 H -0.397452 1.413169 -1.577241 H -0.060637 -0.324279 -1.387304 C -2.067491 0.143029 -1.858799 O -2.095694 0.091964 -3.087729 N -3.224925 -0.025757 -1.102424 H -3.194355 0.181296 -0.118592 C -4.661033 0.058217 -1.536176 H -5.111399 0.814146 -0.881701 H -4.706416 0.255407 -2.597505 H -5.158949 -0.926639 -1.338165 NMA-30water-NPT-pos-1_02176 FINAL SINGLE POINT ENERGY -248.229472575431 Magnitude (Debye) : 4.00332 C -0.772540 0.464811 -1.204177 H -0.824280 0.538991 -0.137120 H -0.388927 1.407494 -1.564267 H -0.042144 -0.344560 -1.406996 C -2.062371 0.146654 -1.861676 O -2.108431 0.088896 -3.087670 N -3.227333 -0.034707 -1.109178 H -3.186507 0.162508 -0.115796 C -4.663419 0.064518 -1.541383 H -5.084195 0.834498 -0.896471 H -4.713924 0.265129 -2.604432 H -5.174605 -0.916512 -1.324535 NMA-30water-NPT-pos-1_02177 FINAL SINGLE POINT ENERGY -248.227382921556 Magnitude (Debye) : 4.00223 C -0.779868 0.463343 -1.199547 H -0.847502 0.531562 -0.155585 H -0.379532 1.402779 -1.554057 H -0.026680 -0.360313 -1.428356 C -2.059307 0.150374 -1.863762 O -2.121049 0.085796 -3.088212 N -3.229016 -0.043218 -1.116331 H -3.174823 0.142288 -0.115100 C -4.664812 0.069798 -1.546185 H -5.059173 0.856104 -0.914705 H -4.722262 0.277575 -2.611802 H -5.184875 -0.898278 -1.312703 NMA-30water-NPT-pos-1_02178 FINAL SINGLE POINT ENERGY -248.226050276659 Magnitude (Debye) : 4.00439 C -0.786178 0.460778 -1.195295 H -0.873340 0.523808 -0.159592 H -0.369807 1.399002 -1.546551 H -0.019327 -0.366570 -1.448743 C -2.058587 0.154069 -1.865151 O -2.133456 0.082703 -3.089400 N -3.229856 -0.051257 -1.123669 H -3.160396 0.120331 -0.118924 C -4.665115 0.074135 -1.550714 H -5.037655 0.880103 -0.934851 H -4.731021 0.291628 -2.618434 H -5.190202 -0.872544 -1.303031 NMA-30water-NPT-pos-1_02179 FINAL SINGLE POINT ENERGY -248.226737835528 Magnitude (Debye) : 4.00745 C -0.791163 0.457047 -1.191856 H -0.901087 0.515453 -0.146443 H -0.360706 1.395559 -1.541104 H -0.022649 -0.361302 -1.466040 C -2.060422 0.157630 -1.866025 O -2.145581 0.079667 -3.091269 N -3.229803 -0.058813 -1.131079 H -3.144398 0.096704 -0.128019 C -4.664255 0.077845 -1.555127 H -5.020324 0.906877 -0.955848 H -4.739716 0.306086 -2.623265 H -5.192219 -0.841986 -1.295303 NMA-30water-NPT-pos-1_02180 FINAL SINGLE POINT ENERGY -248.227997963863 Magnitude (Debye) : 4.01296 C -0.794805 0.452331 -1.189046 H -0.929375 0.506027 -0.120982 H -0.353408 1.391679 -1.536662 H -0.036776 -0.345214 -1.478861 C -2.064926 0.160964 -1.866628 O -2.157365 0.076748 -3.093837 N -3.228892 -0.065895 -1.138563 H -3.127920 0.071797 -0.141216 C -4.662178 0.081458 -1.559553 H -5.007137 0.935695 -0.977320 H -4.747821 0.319772 -2.625736 H -5.193571 -0.810902 -1.288696 NMA-30water-NPT-pos-1_02181 FINAL SINGLE POINT ENERGY -248.228022021757 Magnitude (Debye) : 4.02568 C -0.797386 0.446996 -1.186286 H -0.956227 0.495094 -0.092357 H -0.349064 1.386861 -1.532057 H -0.059381 -0.321656 -1.486780 C -2.072086 0.163993 -1.867243 O -2.168746 0.074022 -3.097079 N -3.227225 -0.072525 -1.146201 H -3.111839 0.046159 -0.155764 C -4.658833 0.085608 -1.564057 H -4.997445 0.964843 -0.999389 H -4.754791 0.331634 -2.626004 H -5.197283 -0.784072 -1.281997 NMA-30water-NPT-pos-1_02182 FINAL SINGLE POINT ENERGY -248.226431521646 Magnitude (Debye) : 4.05176 C -0.799478 0.441550 -1.182938 H -0.979566 0.482456 -0.069337 H -0.348562 1.381147 -1.526267 H -0.085555 -0.296626 -1.490610 C -2.081735 0.166658 -1.868159 O -2.179651 0.071573 -3.100921 N -3.224955 -0.078723 -1.154070 H -3.096794 0.020295 -0.168329 C -4.654202 0.090816 -1.568616 H -4.990255 0.992161 -1.022263 H -4.760091 0.340796 -2.624961 H -5.205583 -0.764848 -1.274166 NMA-30water-NPT-pos-1_02183 FINAL SINGLE POINT ENERGY -248.224333097365 Magnitude (Debye) : 4.09515 C -0.801861 0.436585 -1.178487 H -0.997704 0.468182 -0.057750 H -0.352369 1.375186 -1.518590 H -0.108294 -0.278145 -1.492442 C -2.093547 0.168924 -1.869656 O -2.189998 0.069482 -3.105245 N -3.222274 -0.084502 -1.162144 H -3.083291 -0.005500 -0.176451 C -4.648368 0.097296 -1.573098 H -4.984502 1.015701 -1.045872 H -4.763232 0.346574 -2.624066 H -5.218692 -0.753450 -1.265019 NMA-30water-NPT-pos-1_02184 FINAL SINGLE POINT ENERGY -248.223597052789 Magnitude (Debye) : 4.15450 C -0.805311 0.432595 -1.172663 H -1.009635 0.452539 -0.059812 H -0.360451 1.370059 -1.508704 H -0.120838 -0.273723 -1.494812 C -2.107047 0.170778 -1.871986 O -2.199712 0.067821 -3.109922 N -3.219412 -0.089866 -1.170217 H -3.071881 -0.031165 -0.179744 C -4.641545 0.104914 -1.577292 H -4.979262 1.034251 -1.069701 H -4.763822 0.348466 -2.624982 H -5.234598 -0.746929 -1.255452 NMA-30water-NPT-pos-1_02185 FINAL SINGLE POINT ENERGY -248.224557717204 Magnitude (Debye) : 4.22326 C -0.810233 0.429668 -1.165601 H -1.015189 0.435873 -0.074055 H -0.372300 1.366944 -1.496652 H -0.120705 -0.286126 -1.498854 C -2.121638 0.172234 -1.875361 O -2.208738 0.066642 -3.114833 N -3.216634 -0.094830 -1.177911 H -3.063197 -0.056741 -0.179994 C -4.634029 0.113309 -1.581002 H -4.973880 1.047615 -1.092825 H -4.761565 0.346103 -2.629076 H -5.250026 -0.740852 -1.246996 NMA-30water-NPT-pos-1_02186 FINAL SINGLE POINT ENERGY -248.225088738462 Magnitude (Debye) : 4.29180 C -0.816482 0.427364 -1.157944 H -1.015152 0.418487 -0.095280 H -0.387055 1.366746 -1.482754 H -0.111537 -0.311373 -1.503188 C -2.136644 0.173327 -1.879948 O -2.217046 0.065978 -3.119901 N -3.214245 -0.099423 -1.184770 H -3.057820 -0.082188 -0.180081 C -4.626122 0.122059 -1.584133 H -4.968017 1.056672 -1.114067 H -4.756242 0.339231 -2.636909 H -5.261780 -0.731232 -1.241128 NMA-30water-NPT-pos-1_02187 FINAL SINGLE POINT ENERGY -248.223661538689 Magnitude (Debye) : 4.34893 C -0.823569 0.424991 -1.150733 H -1.011246 0.400516 -0.114944 H -0.403726 1.369805 -1.467467 H -0.100280 -0.341585 -1.505062 C -2.151370 0.174108 -1.885856 O -2.224645 0.065851 -3.125104 N -3.212594 -0.103700 -1.190377 H -3.056078 -0.107303 -0.182547 C -4.618094 0.130789 -1.586755 H -4.961644 1.063186 -1.132244 H -4.747708 0.327734 -2.647988 H -5.267690 -0.715666 -1.238800 NMA-30water-NPT-pos-1_02188 FINAL SINGLE POINT ENERGY -248.221877290389 Magnitude (Debye) : 4.38365 C -0.830992 0.421959 -1.145098 H -1.005706 0.381874 -0.123321 H -0.421428 1.375782 -1.451216 H -0.093334 -0.369060 -1.502156 C -2.165171 0.174633 -1.893142 O -2.231575 0.066281 -3.130485 N -3.212052 -0.107733 -1.194459 H -3.057925 -0.131751 -0.188560 C -4.610177 0.139239 -1.589088 H -4.954943 1.069379 -1.146454 H -4.735921 0.311736 -2.660882 H -5.267063 -0.693708 -1.240208 NMA-30water-NPT-pos-1_02189 FINAL SINGLE POINT ENERGY -248.222110617705 Magnitude (Debye) : 4.38753 C -0.838441 0.417933 -1.141784 H -1.000327 0.362419 -0.114334 H -0.439517 1.383700 -1.434246 H -0.094773 -0.388322 -1.493410 C -2.177516 0.174951 -1.901778 O -2.237901 0.067293 -3.136125 N -3.212957 -0.111589 -1.196930 H -3.062914 -0.155151 -0.197488 C -4.602542 0.147299 -1.591446 H -4.948100 1.077289 -1.156365 H -4.720980 0.291716 -2.673660 H -5.260806 -0.666858 -1.244721 NMA-30water-NPT-pos-1_02190 FINAL SINGLE POINT ENERGY -248.224178278148 Magnitude (Debye) : 4.35723 C -0.845858 0.412812 -1.140778 H -0.995764 0.342382 -0.089912 H -0.457604 1.392129 -1.416587 H -0.106129 -0.396541 -1.479057 C -2.188019 0.175081 -1.911626 O -2.243685 0.068917 -3.142111 N -3.215531 -0.115317 -1.197894 H -3.070250 -0.177188 -0.207075 C -4.595270 0.155045 -1.594145 H -4.941072 1.088126 -1.162408 H -4.703134 0.268568 -2.684461 H -5.251327 -0.638294 -1.250917 NMA-30water-NPT-pos-1_02191 FINAL SINGLE POINT ENERGY -248.226043786966 Magnitude (Debye) : 4.29713 C -0.853386 0.406680 -1.141398 H -0.991900 0.322590 -0.058722 H -0.475479 1.399467 -1.398150 H -0.126522 -0.393534 -1.460460 C -2.196462 0.175005 -1.922412 O -2.248963 0.071186 -3.148495 N -3.219815 -0.118934 -1.197594 H -3.078930 -0.197669 -0.214218 C -4.588331 0.162706 -1.597427 H -4.933467 1.101933 -1.165768 H -4.682772 0.243552 -2.691998 H -5.242087 -0.612213 -1.256797 NMA-30water-NPT-pos-1_02192 FINAL SINGLE POINT ENERGY -248.226670408721 Magnitude (Debye) : 4.21957 C -0.861309 0.399804 -1.142724 H -0.988703 0.304199 -0.030890 H -0.493000 1.404264 -1.378890 H -0.152677 -0.381842 -1.440007 C -2.202794 0.174669 -1.933731 O -2.253749 0.074121 -3.155290 N -3.225648 -0.122423 -1.196323 H -3.087982 -0.216478 -0.216303 C -4.581650 0.170569 -1.601394 H -4.924653 1.117722 -1.168150 H -4.660437 0.218153 -2.695904 H -5.236603 -0.592542 -1.260336 NMA-30water-NPT-pos-1_02193 FINAL SINGLE POINT ENERGY -248.226120526754 Magnitude (Debye) : 4.14099 C -0.870029 0.392648 -1.143926 H -0.986635 0.288274 -0.014095 H -0.510004 1.405549 -1.358956 H -0.178952 -0.366760 -1.420972 C -2.207120 0.173994 -1.945077 O -2.258044 0.077725 -3.162493 N -3.232698 -0.125755 -1.194317 H -3.096713 -0.233431 -0.212585 C -4.575235 0.178806 -1.605979 H -4.914024 1.133975 -1.171407 H -4.636838 0.193882 -2.696828 H -5.237020 -0.581227 -1.260289 NMA-30water-NPT-pos-1_02194 FINAL SINGLE POINT ENERGY -248.225282530245 Magnitude (Debye) : 4.07611 C -0.880017 0.385801 -1.144407 H -0.986603 0.275491 -0.012299 H -0.526230 1.403060 -1.338763 H -0.198168 -0.355419 -1.407025 C -2.209661 0.172892 -1.955899 O -2.261843 0.081984 -3.170085 N -3.240512 -0.128905 -1.191704 H -3.104811 -0.248150 -0.204664 C -4.569254 0.187356 -1.610945 H -4.901250 1.149240 -1.177176 H -4.612836 0.172072 -2.696249 H -5.243096 -0.577179 -1.256770 NMA-30water-NPT-pos-1_02195 FINAL SINGLE POINT ENERGY -248.225497901955 Magnitude (Debye) : 4.03354 C -0.891618 0.379727 -1.143902 H -0.989772 0.265968 -0.025707 H -0.541277 1.397350 -1.318999 H -0.204315 -0.353780 -1.401097 C -2.210708 0.171277 -1.965660 O -2.265144 0.086870 -3.178036 N -3.248587 -0.131860 -1.188542 H -3.112255 -0.260098 -0.195653 C -4.564018 0.195945 -1.615963 H -4.886418 1.162609 -1.186613 H -4.589387 0.153738 -2.696010 H -5.252534 -0.576834 -1.251130 NMA-30water-NPT-pos-1_02196 FINAL SINGLE POINT ENERGY -248.226594184939 Magnitude (Debye) : 4.01428 C -0.904769 0.374456 -1.142585 H -0.997400 0.259162 -0.050863 H -0.554607 1.389678 -1.300578 H -0.196249 -0.362649 -1.404016 C -2.210595 0.169074 -1.973922 O -2.267961 0.092349 -3.186300 N -3.256441 -0.134618 -1.184900 H -3.119146 -0.268753 -0.188675 C -4.559884 0.204200 -1.620741 H -4.870070 1.173997 -1.200275 H -4.567475 0.139542 -2.697699 H -5.262337 -0.575810 -1.245277 NMA-30water-NPT-pos-1_02197 FINAL SINGLE POINT ENERGY -248.226692556183 Magnitude (Debye) : 4.01291 C -0.918930 0.369563 -1.141101 H -1.010697 0.253829 -0.080757 H -0.565647 1.381681 -1.284506 H -0.178568 -0.377052 -1.414267 C -2.209678 0.166217 -1.980412 O -2.270326 0.098390 -3.194812 N -3.263682 -0.137173 -1.180932 H -3.125566 -0.273791 -0.185611 C -4.557174 0.211759 -1.625133 H -4.853129 1.184206 -1.218121 H -4.548041 0.129844 -2.702096 H -5.270069 -0.570402 -1.240984 NMA-30water-NPT-pos-1_02198 FINAL SINGLE POINT ENERGY -248.225344155567 Magnitude (Debye) : 4.02160 C -0.933335 0.364499 -1.140405 H -1.030681 0.248179 -0.105746 H -0.574005 1.374824 -1.271667 H -0.158534 -0.389824 -1.429079 C -2.208316 0.162662 -1.985065 O -2.272291 0.104973 -3.203462 N -3.270026 -0.139510 -1.176901 H -3.131484 -0.275183 -0.186507 C -4.556100 0.218341 -1.629179 H -4.836703 1.194709 -1.239635 H -4.531913 0.124785 -2.708922 H -5.274503 -0.558359 -1.239461 NMA-30water-NPT-pos-1_02199 FINAL SINGLE POINT ENERGY -248.224538286342 Magnitude (Debye) : 4.03418 C -0.947260 0.358887 -1.141400 H -1.057904 0.240405 -0.116822 H -0.579718 1.369840 -1.262578 H -0.142738 -0.395142 -1.445591 C -2.206853 0.158382 -1.988014 O -2.273901 0.112089 -3.212066 N -3.275294 -0.141603 -1.173162 H -3.136714 -0.273193 -0.189641 C -4.556717 0.223796 -1.633063 H -4.821822 1.207167 -1.264054 H -4.519743 0.124325 -2.717040 H -5.275797 -0.539122 -1.241144 NMA-30water-NPT-pos-1_02200 FINAL SINGLE POINT ENERGY -248.225757770833 Magnitude (Debye) : 4.04734 C -0.960153 0.352582 -1.144456 H -1.091971 0.229516 -0.110879 H -0.583385 1.366447 -1.257240 H -0.135616 -0.389830 -1.461427 C -2.205595 0.153372 -1.989543 O -2.275175 0.119732 -3.220358 N -3.279380 -0.143417 -1.170103 H -3.140961 -0.268281 -0.192206 C -4.558884 0.228155 -1.637030 H -4.809146 1.222744 -1.290627 H -4.511937 0.128225 -2.724962 H -5.275461 -0.513823 -1.245606 NMA-30water-NPT-pos-1_02201 FINAL SINGLE POINT ENERGY -248.227835042225 Magnitude (Debye) : 4.05980 C -0.971694 0.345617 -1.149190 H -1.131123 0.215823 -0.093126 H -0.586120 1.363547 -1.255160 H -0.139160 -0.373368 -1.474913 C -2.204806 0.147658 -1.990022 O -2.276104 0.127891 -3.228009 N -3.282236 -0.144918 -1.168055 H -3.143959 -0.260911 -0.191579 C -4.562271 0.231667 -1.641316 H -4.798823 1.241504 -1.318795 H -4.508625 0.135996 -2.731435 H -5.276216 -0.485095 -1.251576 NMA-30water-NPT-pos-1_02202 FINAL SINGLE POINT ENERGY -248.228944419540 Magnitude (Debye) : 4.07220 C -0.981810 0.338169 -1.154754 H -1.172435 0.200583 -0.073487 H -0.589331 1.359793 -1.255542 H -0.152848 -0.347652 -1.485251 C -2.204711 0.141299 -1.989854 O -2.276663 0.136536 -3.234683 N -3.283872 -0.146084 -1.167206 H -3.145678 -0.251366 -0.186751 C -4.566427 0.234774 -1.646098 H -4.790535 1.262248 -1.348188 H -4.509696 0.146866 -2.735874 H -5.281534 -0.456504 -1.257173 NMA-30water-NPT-pos-1_02203 FINAL SINGLE POINT ENERGY -248.228581050410 Magnitude (Debye) : 4.08689 C -0.990673 0.330552 -1.160251 H -1.212537 0.185287 -0.061343 H -0.594434 1.354213 -1.257511 H -0.173474 -0.316833 -1.492715 C -2.205488 0.134390 -1.989417 O -2.276830 0.145621 -3.240089 N -3.284362 -0.146916 -1.167557 H -3.146403 -0.239704 -0.179012 C -4.570889 0.237980 -1.651454 H -4.783697 1.282893 -1.378449 H -4.514837 0.159789 -2.738540 H -5.294542 -0.431365 -1.260521 NMA-30water-NPT-pos-1_02204 FINAL SINGLE POINT ENERGY -248.227221124140 Magnitude (Debye) : 4.10606 C -0.998684 0.323199 -1.164959 H -1.248313 0.171152 -0.062754 H -0.602593 1.346640 -1.260283 H -0.195112 -0.287027 -1.498777 C -2.207261 0.127060 -1.989040 O -2.276594 0.155080 -3.244010 N -3.283856 -0.147423 -1.168978 H -3.146641 -0.225910 -0.171329 C -4.575332 0.241669 -1.657323 H -4.777694 1.301186 -1.409025 H -4.523607 0.173498 -2.740461 H -5.316444 -0.411242 -1.260631 NMA-30water-NPT-pos-1_02205 FINAL SINGLE POINT ENERGY -248.226010768541 Magnitude (Debye) : 4.12942 C -1.006392 0.316574 -1.168408 H -1.277372 0.158874 -0.079803 H -0.614535 1.337844 -1.263267 H -0.210178 -0.265171 -1.505801 C -2.210097 0.119458 -1.988999 O -2.275975 0.164836 -3.246338 N -3.282599 -0.147620 -1.171306 H -3.146922 -0.210074 -0.166920 C -4.579686 0.245987 -1.663520 H -4.772073 1.315398 -1.439079 H -4.535512 0.186605 -2.743127 H -5.345532 -0.395202 -1.257975 NMA-30water-NPT-pos-1_02206 FINAL SINGLE POINT ENERGY -248.225978962063 Magnitude (Debye) : 4.15337 C -1.014220 0.310983 -1.170494 H -1.298371 0.148476 -0.110541 H -0.630446 1.329337 -1.266111 H -0.212669 -0.256397 -1.515792 C -2.214006 0.111747 -1.989534 O -2.275030 0.174814 -3.247081 N -3.280939 -0.147518 -1.174435 H -3.147620 -0.192468 -0.167925 C -4.584119 0.250851 -1.669811 H -4.766625 1.324794 -1.467528 H -4.550075 0.197737 -2.747962 H -5.377761 -0.380545 -1.254211 NMA-30water-NPT-pos-1_02207 FINAL SINGLE POINT ENERGY -248.226283077362 Magnitude (Debye) : 4.17258 C -1.022120 0.306384 -1.171625 H -1.311313 0.139176 -0.148855 H -0.649970 1.322935 -1.268714 H -0.202133 -0.261261 -1.528702 C -2.218929 0.104084 -1.990850 O -2.273851 0.184949 -3.246347 N -3.279305 -0.147130 -1.178361 H -3.148861 -0.173501 -0.174697 C -4.588903 0.256054 -1.676022 H -4.761365 1.329803 -1.493191 H -4.566851 0.205667 -2.755730 H -5.408376 -0.364308 -1.251323 NMA-30water-NPT-pos-1_02208 FINAL SINGLE POINT ENERGY -248.225101306243 Magnitude (Debye) : 4.18236 C -1.029509 0.302450 -1.172731 H -1.317711 0.129362 -0.184687 H -0.672348 1.320185 -1.271162 H -0.184013 -0.275771 -1.542170 C -2.224727 0.096614 -1.993109 O -2.272535 0.195197 -3.244309 N -3.278154 -0.146469 -1.183171 H -3.150507 -0.153627 -0.185726 C -4.594270 0.261354 -1.682113 H -4.756435 1.331900 -1.514975 H -4.585389 0.209444 -2.766140 H -5.433385 -0.344416 -1.250846 NMA-30water-NPT-pos-1_02209 FINAL SINGLE POINT ENERGY -248.223287781550 Magnitude (Debye) : 4.18000 C -1.035586 0.298801 -1.174948 H -1.320066 0.116954 -0.206333 H -0.696668 1.321843 -1.273599 H -0.165934 -0.294136 -1.553050 C -2.231176 0.089466 -1.996389 O -2.271166 0.205526 -3.241170 N -3.277913 -0.145559 -1.188993 H -3.152234 -0.133246 -0.198197 C -4.600301 0.266544 -1.688170 H -4.751974 1.333222 -1.532060 H -4.605173 0.208490 -2.777887 H -5.450359 -0.320151 -1.253435 NMA-30water-NPT-pos-1_02210 FINAL SINGLE POINT ENERGY -248.223469750011 Magnitude (Debye) : 4.16425 C -1.039734 0.295152 -1.179035 H -1.320150 0.100543 -0.206306 H -0.722106 1.327583 -1.276072 H -0.154191 -0.311224 -1.558907 C -2.237984 0.082756 -2.000652 O -2.269798 0.215914 -3.237148 N -3.278937 -0.144439 -1.195918 H -3.153695 -0.112653 -0.209144 C -4.606900 0.271495 -1.694362 H -4.748010 1.335936 -1.544065 H -4.625600 0.202657 -2.789102 H -5.458755 -0.292208 -1.258727 NMA-30water-NPT-pos-1_02211 FINAL SINGLE POINT ENERGY -248.225642696584 Magnitude (Debye) : 4.13420 C -1.041763 0.291277 -1.184886 H -1.317341 0.080714 -0.186880 H -0.748039 1.336023 -1.278433 H -0.152398 -0.323534 -1.558593 C -2.244821 0.076581 -2.005722 O -2.268470 0.226346 -3.232502 N -3.281497 -0.143155 -1.203919 H -3.154727 -0.092077 -0.216867 C -4.613814 0.276211 -1.700885 H -4.744412 1.341533 -1.551154 H -4.646018 0.192238 -2.797988 H -5.460022 -0.262555 -1.265319 NMA-30water-NPT-pos-1_02212 FINAL SINGLE POINT ENERGY -248.227493893832 Magnitude (Debye) : 4.09070 C -1.041870 0.287008 -1.191673 H -1.309296 0.059972 -0.158317 H -0.773998 1.345082 -1.280389 H -0.161353 -0.329371 -1.552281 C -2.251360 0.071018 -2.011287 O -2.267208 0.236812 -3.227535 N -3.285768 -0.141755 -1.212809 H -3.155473 -0.071782 -0.221811 C -4.620668 0.280853 -1.707914 H -4.740900 1.350299 -1.554052 H -4.665797 0.177898 -2.803370 H -5.457402 -0.234115 -1.270908 NMA-30water-NPT-pos-1_02213 FINAL SINGLE POINT ENERGY -248.228024090677 Magnitude (Debye) : 4.03902 C -1.040475 0.282301 -1.198390 H -1.294003 0.041367 -0.132207 H -0.799533 1.352512 -1.281644 H -0.179116 -0.328878 -1.541402 C -2.257306 0.066123 -2.016928 O -2.266035 0.247307 -3.222601 N -3.291834 -0.140276 -1.222278 H -3.156355 -0.052166 -0.226228 C -4.627047 0.285699 -1.715554 H -4.737145 1.361270 -1.553962 H -4.684406 0.160557 -2.805033 H -5.455125 -0.210100 -1.272719 NMA-30water-NPT-pos-1_02214 FINAL SINGLE POINT ENERGY -248.227818194814 Magnitude (Debye) : 3.98801 C -1.038148 0.277292 -1.204203 H -1.270915 0.027320 -0.117041 H -0.824094 1.356466 -1.282033 H -0.201038 -0.324132 -1.528592 C -2.262433 0.061927 -2.022179 O -2.264983 0.257835 -3.218092 N -3.299707 -0.138747 -1.232001 H -3.157937 -0.033754 -0.232862 C -4.632649 0.291029 -1.723789 H -4.732927 1.372679 -1.552390 H -4.701513 0.141219 -2.803791 H -5.456774 -0.192937 -1.268413 NMA-30water-NPT-pos-1_02215 FINAL SINGLE POINT ENERGY -248.227652809383 Magnitude (Debye) : 3.94765 C -1.035577 0.272281 -1.208550 H -1.240994 0.019150 -0.116994 H -0.846973 1.355938 -1.281592 H -0.220136 -0.318994 -1.517481 C -2.266612 0.058433 -2.026611 O -2.264097 0.268415 -3.214410 N -3.309349 -0.137196 -1.241731 H -3.160776 -0.017075 -0.243604 C -4.637450 0.296999 -1.732443 H -4.728262 1.382653 -1.550938 H -4.717058 0.120830 -2.801274 H -5.463431 -0.183191 -1.257177 NMA-30water-NPT-pos-1_02216 FINAL SINGLE POINT ENERGY -248.228119109719 Magnitude (Debye) : 3.92451 C -1.033440 0.267621 -1.211183 H -1.206373 0.016948 -0.131937 H -0.867293 1.351010 -1.280579 H -0.228876 -0.317914 -1.511967 C -2.269818 0.055626 -2.029895 O -2.263432 0.279072 -3.211911 N -3.320674 -0.135655 -1.251356 H -3.165300 -0.002512 -0.258700 C -4.641741 0.303567 -1.741193 H -4.723442 1.389834 -1.551095 H -4.731252 0.100196 -2.799397 H -5.473079 -0.179338 -1.240234 NMA-30water-NPT-pos-1_02217 FINAL SINGLE POINT ENERGY -248.229034076718 Magnitude (Debye) : 3.91988 C -1.032120 0.263507 -1.212264 H -1.169936 0.019548 -0.157493 H -0.884045 1.342880 -1.279466 H -0.222774 -0.323356 -1.514841 C -2.272107 0.053474 -2.031859 O -2.263033 0.289833 -3.210836 N -3.333528 -0.134165 -1.260895 H -3.171740 0.009785 -0.276626 C -4.645982 0.310522 -1.749671 H -4.718965 1.393791 -1.554079 H -4.744481 0.080023 -2.799678 H -5.481862 -0.178577 -1.220293 NMA-30water-NPT-pos-1_02218 FINAL SINGLE POINT ENERGY -248.229001477142 Magnitude (Debye) : 3.93000 C -1.031473 0.259814 -1.212440 H -1.134802 0.024567 -0.185220 H -0.896186 1.333624 -1.278899 H -0.203335 -0.333688 -1.526619 C -2.273589 0.051947 -2.032496 O -2.262917 0.300710 -3.211254 N -3.347662 -0.132777 -1.270454 H -3.180127 0.019882 -0.294578 C -4.650613 0.317553 -1.757586 H -4.715416 1.395152 -1.560735 H -4.757148 0.061023 -2.802659 H -5.485962 -0.177979 -1.200464 NMA-30water-NPT-pos-1_02219 FINAL SINGLE POINT ENERGY -248.227640944604 Magnitude (Debye) : 3.94866 C -1.030948 0.256195 -1.212714 H -1.103627 0.028839 -0.204168 H -0.902814 1.325621 -1.279579 H -0.176966 -0.344104 -1.545719 C -2.274408 0.051032 -2.031955 O -2.263067 0.311695 -3.213055 N -3.362723 -0.131536 -1.280148 H -3.190401 0.027928 -0.309527 C -4.655928 0.324316 -1.764800 H -4.713352 1.395488 -1.571517 H -4.769567 0.043995 -2.807752 H -5.482892 -0.175260 -1.183361 NMA-30water-NPT-pos-1_02220 FINAL SINGLE POINT ENERGY -248.226906288214 Magnitude (Debye) : 3.96919 C -1.029940 0.252287 -1.213994 H -1.077895 0.029623 -0.205475 H -0.903383 1.320731 -1.282061 H -0.151276 -0.349459 -1.569584 C -2.274733 0.050741 -2.030503 O -2.263443 0.322750 -3.215980 N -3.378272 -0.130474 -1.290016 H -3.202605 0.033951 -0.319524 C -4.662057 0.330492 -1.771333 H -4.713224 1.396897 -1.586557 H -4.781938 0.029793 -2.813582 H -5.472014 -0.169119 -1.170605 NMA-30water-NPT-pos-1_02221 FINAL SINGLE POINT ENERGY -248.227845387576 Magnitude (Debye) : 3.98636 C -1.028013 0.247821 -1.216561 H -1.057775 0.026084 -0.188267 H -0.897865 1.319496 -1.286528 H -0.132365 -0.346236 -1.595610 C -2.274756 0.051115 -2.028477 O -2.263991 0.333814 -3.219681 N -3.393807 -0.129594 -1.299967 H -3.217027 0.037695 -0.324578 C -4.668974 0.335868 -1.777330 H -4.715299 1.401324 -1.605786 H -4.794400 0.019173 -2.818619 H -5.454614 -0.159319 -1.162578 NMA-30water-NPT-pos-1_02222 FINAL SINGLE POINT ENERGY -248.228997613476 Magnitude (Debye) : 3.99716 C -1.024938 0.242669 -1.219979 H -1.042731 0.019485 -0.160381 H -0.886796 1.320870 -1.292706 H -0.123869 -0.333082 -1.621648 C -2.274676 0.052218 -2.026238 O -2.264659 0.344811 -3.223775 N -3.408802 -0.128871 -1.309797 H -3.234141 0.038642 -0.326500 C -4.676520 0.340408 -1.783010 H -4.719634 1.409795 -1.629054 H -4.807097 0.012602 -2.821770 H -5.433774 -0.146658 -1.158322 NMA-30water-NPT-pos-1_02223 FINAL SINGLE POINT ENERGY -248.229140383652 Magnitude (Debye) : 4.00213 C -1.020679 0.236899 -1.223519 H -1.032102 0.011918 -0.132974 H -0.871208 1.322675 -1.299959 H -0.126800 -0.310711 -1.646311 C -2.274702 0.054128 -2.024134 O -2.265409 0.355658 -3.227905 N -3.422777 -0.128261 -1.319272 H -3.254392 0.036197 -0.327859 C -4.684455 0.344291 -1.788635 H -4.726096 1.421939 -1.656169 H -4.820260 0.010108 -2.822776 H -5.413974 -0.132781 -1.155640 NMA-30water-NPT-pos-1_02224 FINAL SINGLE POINT ENERGY -248.228541557980 Magnitude (Debye) : 4.00504 C -1.015409 0.230783 -1.226552 H -1.025265 0.005108 -0.115365 H -0.852481 1.322505 -1.307470 H -0.139491 -0.281723 -1.669270 C -2.275034 0.056931 -2.022486 O -2.266233 0.366278 -3.231781 N -3.435351 -0.127718 -1.328217 H -3.277944 0.029908 -0.330806 C -4.692536 0.347863 -1.794474 H -4.734416 1.436082 -1.686819 H -4.834242 0.011220 -2.822299 H -5.400166 -0.119659 -1.151666 NMA-30water-NPT-pos-1_02225 FINAL SINGLE POINT ENERGY -248.227952478373 Magnitude (Debye) : 4.01012 C -1.009532 0.224734 -1.228682 H -1.021608 -0.000059 -0.113024 H -0.832156 1.318593 -1.314397 H -0.157630 -0.250350 -1.691520 C -2.275859 0.060702 -2.021559 O -2.267149 0.376610 -3.235204 N -3.446288 -0.127200 -1.336568 H -3.304537 0.019584 -0.336301 C -4.700627 0.351504 -1.800727 H -4.744255 1.449863 -1.720440 H -4.849512 0.015006 -2.821722 H -5.396207 -0.108672 -1.144107 NMA-30water-NPT-pos-1_02226 FINAL SINGLE POINT ENERGY -248.227745381067 Magnitude (Debye) : 4.01864 C -1.003640 0.219218 -1.229745 H -1.020506 -0.003619 -0.127292 H -0.811730 1.310351 -1.319973 H -0.174901 -0.221834 -1.715346 C -2.277319 0.065503 -2.021546 O -2.268190 0.386616 -3.238046 N -3.455485 -0.126667 -1.344381 H -3.333471 0.005300 -0.343883 C -4.708779 0.355474 -1.807433 H -4.755221 1.461014 -1.756140 H -4.866568 0.020217 -2.822698 H -5.403315 -0.099706 -1.132649 NMA-30water-NPT-pos-1_02227 FINAL SINGLE POINT ENERGY -248.227817079957 Magnitude (Debye) : 4.02789 C -0.998337 0.214630 -1.229868 H -1.021326 -0.006547 -0.155350 H -0.792451 1.298511 -1.323587 H -0.185099 -0.201060 -1.743406 C -2.279492 0.071372 -2.022539 O -2.269383 0.396277 -3.240224 N -3.462946 -0.126083 -1.351802 H -3.363684 -0.012678 -0.351950 C -4.717197 0.359833 -1.814457 H -4.766865 1.467989 -1.792732 H -4.885789 0.025511 -2.826519 H -5.419714 -0.091073 -1.119399 NMA-30water-NPT-pos-1_02228 FINAL SINGLE POINT ENERGY -248.227551408578 Magnitude (Debye) : 4.03367 C -0.993965 0.211161 -1.229619 H -1.023474 -0.010810 -0.190119 H -0.775163 1.284940 -1.324828 H -0.185395 -0.190757 -1.776774 C -2.282380 0.078320 -2.024530 O -2.270733 0.405591 -3.241677 N -3.468740 -0.125402 -1.359000 H -3.393919 -0.034026 -0.358494 C -4.726124 0.364462 -1.821591 H -4.778671 1.470318 -1.828875 H -4.907274 0.029712 -2.833558 H -5.441738 -0.080359 -1.107895 NMA-30water-NPT-pos-1_02229 FINAL SINGLE POINT ENERGY -248.226362623443 Magnitude (Debye) : 4.03400 C -0.990454 0.208778 -1.230078 H -1.026469 -0.019250 -0.220960 H -0.760223 1.272158 -1.323509 H -0.178043 -0.190712 -1.813436 C -2.285913 0.086328 -2.027414 O -2.272236 0.414568 -3.242371 N -3.472992 -0.124568 -1.366101 H -3.422936 -0.058482 -0.362141 C -4.735739 0.369129 -1.828682 H -4.790080 1.468685 -1.863271 H -4.930755 0.031987 -2.843023 H -5.465395 -0.065469 -1.101604 NMA-30water-NPT-pos-1_02230 FINAL SINGLE POINT ENERGY -248.225600293358 Magnitude (Debye) : 4.02995 C -0.987472 0.207299 -1.232496 H -1.029950 -0.034830 -0.237239 H -0.747571 1.262660 -1.319589 H -0.168563 -0.198707 -1.848999 C -2.289974 0.095351 -2.031014 O -2.273876 0.423231 -3.242316 N -3.475869 -0.123514 -1.373127 H -3.449630 -0.085859 -0.362991 C -4.746096 0.373567 -1.835697 H -4.800529 1.464758 -1.894850 H -4.955611 0.031877 -2.853200 H -5.487473 -0.045246 -1.102842 NMA-30water-NPT-pos-1_02231 FINAL SINGLE POINT ENERGY -248.226809728118 Magnitude (Debye) : 4.02271 C -0.984681 0.206448 -1.237594 H -1.033497 -0.058980 -0.234906 H -0.736914 1.258156 -1.313036 H -0.162599 -0.212004 -1.878751 C -2.294417 0.105317 -2.035087 O -2.275644 0.431619 -3.241573 N -3.477585 -0.122176 -1.379992 H -3.473040 -0.115949 -0.362716 C -4.757114 0.377529 -1.842716 H -4.809475 1.460756 -1.922902 H -4.980976 0.029219 -2.862038 H -5.506088 -0.019640 -1.112285 NMA-30water-NPT-pos-1_02232 FINAL SINGLE POINT ENERGY -248.228944124008 Magnitude (Debye) : 4.01169 C -0.981900 0.205876 -1.245168 H -1.036430 -0.090314 -0.219876 H -0.727955 1.258977 -1.303744 H -0.164054 -0.228223 -1.899216 C -2.299091 0.116127 -2.039359 O -2.277538 0.439786 -3.240273 N -3.478407 -0.120507 -1.386553 H -3.492340 -0.148386 -0.363842 C -4.768590 0.380856 -1.849908 H -4.816419 1.458817 -1.947122 H -5.005918 0.024027 -2.867803 H -5.520919 0.010349 -1.128826 NMA-30water-NPT-pos-1_02233 FINAL SINGLE POINT ENERGY -248.230401938553 Magnitude (Debye) : 3.99673 C -0.979122 0.205255 -1.254414 H -1.037957 -0.125302 -0.203518 H -0.720551 1.263894 -1.291596 H -0.174578 -0.245657 -1.908798 C -2.303865 0.127662 -2.043545 O -2.279582 0.447807 -3.238624 N -3.478658 -0.118482 -1.392691 H -3.506874 -0.182599 -0.368689 C -4.780236 0.383526 -1.857506 H -4.820931 1.460305 -1.967586 H -5.029601 0.016393 -2.869557 H -5.533269 0.042874 -1.149657 NMA-30water-NPT-pos-1_02234 FINAL SINGLE POINT ENERGY -248.231047580827 Magnitude (Debye) : 3.98080 C -0.976489 0.204396 -1.264436 H -1.037514 -0.159993 -0.196198 H -0.714715 1.270490 -1.276633 H -0.193591 -0.263405 -1.907940 C -2.308634 0.139783 -2.047381 O -2.281822 0.455774 -3.236899 N -3.478698 -0.116093 -1.398368 H -3.516236 -0.217891 -0.378523 C -4.791706 0.385675 -1.865770 H -4.822685 1.465340 -1.984651 H -5.051409 0.006414 -2.867384 H -5.545766 0.075605 -1.170678 NMA-30water-NPT-pos-1_02235 FINAL SINGLE POINT ENERGY -248.231527227050 Magnitude (Debye) : 3.96967 C -0.974276 0.203292 -1.274472 H -1.034968 -0.191195 -0.204291 H -0.710480 1.275885 -1.259188 H -0.218407 -0.281518 -1.899109 C -2.313321 0.152346 -2.050637 O -2.284313 0.463796 -3.235397 N -3.478882 -0.113340 -1.403648 H -3.520330 -0.253583 -0.393153 C -4.802642 0.387548 -1.874904 H -4.821501 1.472789 -1.998859 H -5.070981 -0.005854 -2.862348 H -5.561400 0.106337 -1.187522 NMA-30water-NPT-pos-1_02236 FINAL SINGLE POINT ENERGY -248.232174198491 Magnitude (Debye) : 3.96909 C -0.972861 0.202092 -1.283928 H -1.030655 -0.216978 -0.229762 H -0.707738 1.277523 -1.239911 H -0.244564 -0.301071 -1.886543 C -2.317854 0.165202 -2.053131 O -2.287100 0.471978 -3.234381 N -3.479508 -0.110217 -1.408675 H -3.519381 -0.289171 -0.410995 C -4.812762 0.389398 -1.884932 H -4.817380 1.480709 -2.010868 H -5.088201 -0.020423 -2.856211 H -5.581886 0.133698 -1.197133 NMA-30water-NPT-pos-1_02237 FINAL SINGLE POINT ENERGY -248.232560440549 Magnitude (Debye) : 3.98211 C -0.972654 0.201036 -1.292427 H -1.025363 -0.236937 -0.270341 H -0.706102 1.273792 -1.219703 H -0.266843 -0.323782 -1.875416 C -2.322165 0.178213 -2.054748 O -2.290203 0.480418 -3.234038 N -3.480787 -0.106708 -1.413626 H -3.513898 -0.324408 -0.429618 C -4.821943 0.391397 -1.895616 H -4.810527 1.487015 -2.021425 H -5.103126 -0.037312 -2.850932 H -5.606293 0.157492 -1.199062 NMA-30water-NPT-pos-1_02238 FINAL SINGLE POINT ENERGY -248.232047867029 Magnitude (Debye) : 4.00761 C -0.973942 0.200353 -1.299951 H -1.020279 -0.252489 -0.319606 H -0.704854 1.264391 -1.199590 H -0.281232 -0.350797 -1.870166 C -2.326184 0.191254 -2.055457 O -2.293618 0.489195 -3.234457 N -3.482835 -0.102794 -1.418640 H -3.504604 -0.359211 -0.446703 C -4.830223 0.393598 -1.906513 H -4.801336 1.490089 -2.031363 H -5.115875 -0.056402 -2.848037 H -5.631165 0.178407 -1.195396 NMA-30water-NPT-pos-1_02239 FINAL SINGLE POINT ENERGY -248.230012497104 Magnitude (Debye) : 4.04013 C -0.976734 0.200132 -1.306969 H -1.016832 -0.267032 -0.367483 H -0.702960 1.250441 -1.180562 H -0.286924 -0.381090 -1.872750 C -2.329852 0.204227 -2.055330 O -2.297326 0.498365 -3.235635 N -3.485683 -0.098471 -1.423752 H -3.492373 -0.393393 -0.461088 C -4.837708 0.395934 -1.917133 H -4.790346 1.489201 -2.041596 H -5.126483 -0.077238 -2.848092 H -5.652050 0.197373 -1.189481 NMA-30water-NPT-pos-1_02240 FINAL SINGLE POINT ENERGY -248.227324738664 Magnitude (Debye) : 4.07099 C -0.980766 0.200252 -1.314288 H -1.016380 -0.285190 -0.402725 H -0.699179 1.234274 -1.163393 H -0.286510 -0.411045 -1.882310 C -2.333129 0.217058 -2.054535 O -2.301300 0.507958 -3.237494 N -3.489297 -0.093772 -1.428869 H -3.478198 -0.426373 -0.473291 C -4.844486 0.398242 -1.927083 H -4.778165 1.484680 -2.053106 H -5.134828 -0.098914 -2.850546 H -5.665124 0.215100 -1.184501 NMA-30water-NPT-pos-1_02241 FINAL SINGLE POINT ENERGY -248.225893307283 Magnitude (Debye) : 4.09085 C -0.985663 0.200336 -1.322539 H -1.019821 -0.310222 -0.418286 H -0.692289 1.218771 -1.148490 H -0.284229 -0.435830 -1.896390 C -2.336018 0.229697 -2.053330 O -2.305520 0.517988 -3.239915 N -3.493599 -0.088769 -1.433807 H -3.463197 -0.457129 -0.485115 C -4.850582 0.400282 -1.936139 H -4.765406 1.477813 -2.066901 H -5.140681 -0.120159 -2.854031 H -5.668158 0.231919 -1.182623 NMA-30water-NPT-pos-1_02242 FINAL SINGLE POINT ENERGY -248.225917354872 Magnitude (Debye) : 4.09320 C -0.991100 0.199758 -1.331693 H -1.027352 -0.341135 -0.415836 H -0.681427 1.206297 -1.135888 H -0.284048 -0.451211 -1.912365 C -2.338581 0.242110 -2.052031 O -2.309985 0.528457 -3.242770 N -3.498486 -0.083553 -1.438378 H -3.448611 -0.484444 -0.498637 C -4.855957 0.401804 -1.944254 H -4.752652 1.470461 -2.083947 H -5.143869 -0.139607 -2.856957 H -5.660873 0.247808 -1.184606 NMA-30water-NPT-pos-1_02243 FINAL SINGLE POINT ENERGY -248.226228717351 Magnitude (Debye) : 4.07709 C -0.996843 0.197850 -1.341148 H -1.038559 -0.373063 -0.403873 H -0.666456 1.197629 -1.125484 H -0.288633 -0.454630 -1.928282 C -2.340939 0.254276 -2.050980 O -2.314716 0.539368 -3.245944 N -3.503848 -0.078202 -1.442467 H -3.435724 -0.507309 -0.515207 C -4.860497 0.402611 -1.951529 H -4.740454 1.464398 -2.105050 H -5.144429 -0.156134 -2.858080 H -5.644963 0.262481 -1.189673 NMA-30water-NPT-pos-1_02244 FINAL SINGLE POINT ENERGY -248.226380596501 Magnitude (Debye) : 4.04757 C -1.002751 0.194211 -1.350130 H -1.052657 -0.400311 -0.392090 H -0.648162 1.191582 -1.117317 H -0.299002 -0.445571 -1.943244 C -2.343259 0.266175 -2.050512 O -2.319744 0.550722 -3.249342 N -3.509565 -0.072755 -1.446071 H -3.425720 -0.525264 -0.534866 C -4.864000 0.402634 -1.958187 H -4.729362 1.460608 -2.130711 H -5.142698 -0.169143 -2.856868 H -5.623854 0.275511 -1.195567 NMA-30water-NPT-pos-1_02245 FINAL SINGLE POINT ENERGY -248.226676437260 Magnitude (Debye) : 4.01307 C -1.008766 0.188842 -1.357964 H -1.068708 -0.418667 -0.387765 H -0.628141 1.185619 -1.111662 H -0.314428 -0.425559 -1.957597 C -2.345720 0.277792 -2.050913 O -2.325099 0.562521 -3.252873 N -3.515495 -0.067191 -1.449298 H -3.419523 -0.538578 -0.556256 C -4.866174 0.401963 -1.964518 H -4.719964 1.458853 -2.160968 H -5.139306 -0.178733 -2.853620 H -5.602051 0.286500 -1.199000 NMA-30water-NPT-pos-1_02246 FINAL SINGLE POINT ENERGY -248.227501974855 Magnitude (Debye) : 3.98187 C -1.014934 0.182087 -1.364142 H -1.085779 -0.426149 -0.394821 H -0.608403 1.177020 -1.108859 H -0.332504 -0.397959 -1.972999 C -2.348488 0.289105 -2.052394 O -2.330790 0.574763 -3.256437 N -3.521464 -0.061432 -1.452328 H -3.417691 -0.548216 -0.576953 C -4.866703 0.400812 -1.970772 H -4.712869 1.457791 -2.195309 H -5.135123 -0.185712 -2.849348 H -5.583842 0.295296 -1.196786 NMA-30water-NPT-pos-1_02247 FINAL SINGLE POINT ENERGY -248.228962254296 Magnitude (Debye) : 3.95826 C -1.021393 0.174505 -1.368361 H -1.103062 -0.423098 -0.413821 H -0.590903 1.163936 -1.109072 H -0.349609 -0.367353 -1.992140 C -2.351692 0.300090 -2.055069 O -2.336805 0.587438 -3.259928 N -3.527268 -0.055371 -1.455361 H -3.420418 -0.555500 -0.594233 C -4.865377 0.399446 -1.977046 H -4.708625 1.455549 -2.232712 H -5.131146 -0.191448 -2.845452 H -5.571674 0.302188 -1.187517 NMA-30water-NPT-pos-1_02248 FINAL SINGLE POINT ENERGY -248.230540006279 Magnitude (Debye) : 3.94096 C -1.028304 0.166718 -1.370626 H -1.119990 -0.412238 -0.441932 H -0.577144 1.145965 -1.112109 H -0.362192 -0.338254 -2.017724 C -2.355418 0.310713 -2.058958 O -2.343108 0.600533 -3.263240 N -3.532677 -0.048915 -1.458540 H -3.427627 -0.561517 -0.606102 C -4.862199 0.398090 -1.983208 H -4.707605 1.450444 -2.271815 H -5.128348 -0.197539 -2.843228 H -5.565249 0.307913 -1.172690 NMA-30water-NPT-pos-1_02249 FINAL SINGLE POINT ENERGY -248.231028289176 Magnitude (Debye) : 3.92491 C -1.035700 0.159280 -1.371416 H -1.136370 -0.398739 -0.472799 H -0.567925 1.124288 -1.117373 H -0.368671 -0.313525 -2.050688 C -2.359702 0.320927 -2.063984 O -2.349656 0.614032 -3.266295 N -3.537458 -0.042031 -1.461891 H -3.439104 -0.566527 -0.612158 C -4.857379 0.396872 -1.988983 H -4.709909 1.441525 -2.311169 H -5.127477 -0.205359 -2.843295 H -5.562126 0.313435 -1.156213 NMA-30water-NPT-pos-1_02250 FINAL SINGLE POINT ENERGY -248.229945691726 Magnitude (Debye) : 3.90576 C -1.043410 0.152609 -1.371750 H -1.152449 -0.389690 -0.497280 H -0.563239 1.101445 -1.123892 H -0.370530 -0.293727 -2.088903 C -2.364544 0.330673 -2.069992 O -2.356416 0.627924 -3.269067 N -3.541403 -0.034764 -1.465326 H -3.454528 -0.569776 -0.613722 C -4.851269 0.395798 -1.994123 H -4.715335 1.428827 -2.349485 H -5.128887 -0.215667 -2.845225 H -5.559250 0.319655 -1.142734 NMA-30water-NPT-pos-1_02251 FINAL SINGLE POINT ENERGY -248.228874096863 Magnitude (Debye) : 3.88341 C -1.051150 0.146920 -1.372862 H -1.168642 -0.391825 -0.506847 H -0.562384 1.080789 -1.130420 H -0.371408 -0.277993 -2.127753 C -2.369918 0.339878 -2.076766 O -2.363377 0.642209 -3.271607 N -3.544374 -0.027213 -1.468694 H -3.473404 -0.569874 -0.613142 C -4.844298 0.394763 -1.998536 H -4.723421 1.413333 -2.385831 H -5.132477 -0.228476 -2.847570 H -5.554233 0.327229 -1.136059 NMA-30water-NPT-pos-1_02252 FINAL SINGLE POINT ENERGY -248.229364731961 Magnitude (Debye) : 3.86152 C -1.058710 0.142097 -1.375554 H -1.184796 -0.407711 -0.499372 H -0.564314 1.065575 -1.135604 H -0.375155 -0.265338 -2.162062 C -2.375786 0.348455 -2.084037 O -2.370559 0.656901 -3.274044 N -3.546314 -0.019486 -1.471860 H -3.494959 -0.565442 -0.612738 C -4.836916 0.393597 -2.002325 H -4.733528 1.396683 -2.419702 H -5.137761 -0.243232 -2.848327 H -5.545974 0.336519 -1.138290 NMA-30water-NPT-pos-1_02253 FINAL SINGLE POINT ENERGY -248.230507333327 Magnitude (Debye) : 3.84522 C -1.066057 0.137706 -1.379845 H -1.199721 -0.434107 -0.481333 H -0.568209 1.057874 -1.138252 H -0.384423 -0.255331 -2.187746 C -2.382094 0.356311 -2.091511 O -2.378000 0.672023 -3.276560 N -3.547243 -0.011658 -1.474758 H -3.518117 -0.555683 -0.613940 C -4.829544 0.392129 -2.005762 H -4.744916 1.380700 -2.450965 H -5.144021 -0.259174 -2.845561 H -5.534811 0.347627 -1.149505 NMA-30water-NPT-pos-1_02254 FINAL SINGLE POINT ENERGY -248.231136576282 Magnitude (Debye) : 3.84054 C -1.073270 0.133277 -1.385235 H -1.211746 -0.464614 -0.463271 H -0.573979 1.057747 -1.137643 H -0.400152 -0.248150 -2.202620 C -2.388762 0.363352 -2.098895 O -2.385740 0.687601 -3.279343 N -3.547230 -0.003749 -1.477406 H -3.541571 -0.540679 -0.616851 C -4.822498 0.390250 -2.009231 H -4.756808 1.366854 -2.479686 H -5.150470 -0.275669 -2.837934 H -5.522442 0.360462 -1.167757 NMA-30water-NPT-pos-1_02255 FINAL SINGLE POINT ENERGY -248.231268490616 Magnitude (Debye) : 3.85415 C -1.080455 0.128580 -1.391105 H -1.219543 -0.493125 -0.454351 H -0.582368 1.063204 -1.133713 H -0.421528 -0.244453 -2.206616 C -2.395677 0.369502 -2.105936 O -2.393806 0.703651 -3.282534 N -3.546363 0.004276 -1.479891 H -3.563911 -0.521392 -0.620248 C -4.815958 0.387948 -2.013181 H -4.768413 1.355854 -2.505941 H -5.156382 -0.292421 -2.824996 H -5.511634 0.374847 -1.189387 NMA-30water-NPT-pos-1_02256 FINAL SINGLE POINT ENERGY -248.231540325891 Magnitude (Debye) : 3.89137 C -1.087731 0.123672 -1.396892 H -1.222535 -0.515454 -0.460079 H -0.594555 1.070976 -1.126992 H -0.446115 -0.245279 -2.201765 C -2.402690 0.374722 -2.112455 O -2.402197 0.720167 -3.286183 N -3.544734 0.012477 -1.482331 H -3.583775 -0.499336 -0.622032 C -4.809966 0.385311 -2.018034 H -4.778946 1.347524 -2.529701 H -5.161206 -0.309572 -2.807245 H -5.505534 0.390637 -1.209877 NMA-30water-NPT-pos-1_02257 FINAL SINGLE POINT ENERGY -248.232461163507 Magnitude (Debye) : 3.95327 C -1.095246 0.118826 -1.402139 H -1.220953 -0.529720 -0.482043 H -0.611557 1.077632 -1.118371 H -0.470173 -0.251915 -2.191922 C -2.409620 0.379019 -2.118376 O -2.410883 0.737117 -3.290236 N -3.542435 0.020907 -1.484804 H -3.599943 -0.475988 -0.620111 C -4.804520 0.382495 -2.024068 H -4.787651 1.341010 -2.550872 H -5.164641 -0.327681 -2.785996 H -5.506448 0.407792 -1.225399 NMA-30water-NPT-pos-1_02258 FINAL SINGLE POINT ENERGY -248.233818254748 Magnitude (Debye) : 4.03499 C -1.103167 0.114433 -1.406581 H -1.215804 -0.536468 -0.518012 H -0.633757 1.080485 -1.108835 H -0.489456 -0.265537 -2.181894 C -2.416265 0.382455 -2.123737 O -2.419815 0.754439 -3.294551 N -3.539583 0.029564 -1.487288 H -3.611350 -0.452186 -0.613421 C -4.799684 0.379690 -2.031289 H -4.793875 1.335155 -2.569442 H -5.166662 -0.347583 -2.763074 H -5.514531 0.426307 -1.234431 NMA-30water-NPT-pos-1_02259 FINAL SINGLE POINT ENERGY -248.234456438062 Magnitude (Debye) : 4.12672 C -1.111596 0.110919 -1.410320 H -1.208801 -0.538908 -0.561940 H -0.660671 1.078160 -1.099248 H -0.500660 -0.286458 -2.175700 C -2.422418 0.385138 -2.128691 O -2.428942 0.772054 -3.298940 N -3.536344 0.038382 -1.489641 H -3.617084 -0.427853 -0.602507 C -4.795663 0.377076 -2.039427 H -4.797141 1.328885 -2.585654 H -5.167462 -0.370093 -2.740374 H -5.527430 0.446028 -1.238264 NMA-30water-NPT-pos-1_02260 FINAL SINGLE POINT ENERGY -248.233497185915 Magnitude (Debye) : 4.21673 C -1.120475 0.108656 -1.413964 H -1.202152 -0.542887 -0.604473 H -0.690928 1.070851 -1.090170 H -0.502899 -0.313257 -2.174735 C -2.427897 0.387215 -2.133480 O -2.438234 0.789872 -3.303225 N -3.532953 0.047246 -1.491637 H -3.616455 -0.402254 -0.589246 C -4.792780 0.374782 -2.048068 H -4.797233 1.321484 -2.600125 H -5.167285 -0.395588 -2.719382 H -5.541285 0.466526 -1.239997 NMA-30water-NPT-pos-1_02261 FINAL SINGLE POINT ENERGY -248.231960079724 Magnitude (Debye) : 4.29398 C -1.129595 0.107821 -1.418475 H -1.198059 -0.555293 -0.635565 H -0.722399 1.060318 -1.081705 H -0.498009 -0.342597 -2.177394 C -2.432563 0.388851 -2.138406 O -2.447679 0.807804 -3.307268 N -3.529692 0.056041 -1.493052 H -3.609123 -0.374534 -0.575939 C -4.791378 0.372839 -2.056808 H -4.794200 1.312712 -2.613874 H -5.166237 -0.423637 -2.700843 H -5.552249 0.487148 -1.242980 NMA-30water-NPT-pos-1_02262 FINAL SINGLE POINT ENERGY -248.231529105037 Magnitude (Debye) : 4.34954 C -1.138705 0.108157 -1.424612 H -1.198044 -0.579911 -0.649742 H -0.752539 1.049487 -1.073406 H -0.489391 -0.370089 -2.180455 C -2.436339 0.390211 -2.143776 O -2.457281 0.825765 -3.310973 N -3.526850 0.064688 -1.493734 H -3.595212 -0.344204 -0.564361 C -4.791720 0.371171 -2.065346 H -4.788322 1.302753 -2.628215 H -5.164184 -0.452891 -2.684737 H -5.557578 0.507174 -1.249695 NMA-30water-NPT-pos-1_02263 FINAL SINGLE POINT ENERGY -248.231851869072 Magnitude (Debye) : 4.37780 C -1.147599 0.108856 -1.432482 H -1.202699 -0.613897 -0.649638 H -0.778919 1.041509 -1.064426 H -0.480500 -0.391553 -2.180834 C -2.439221 0.391448 -2.149864 O -2.467035 0.843674 -3.314277 N -3.524663 0.073165 -1.493645 H -3.575329 -0.311363 -0.555175 C -4.793921 0.369609 -2.073505 H -4.780024 1.292015 -2.644545 H -5.160823 -0.481357 -2.670543 H -5.556119 0.525999 -1.261263 NMA-30water-NPT-pos-1_02264 FINAL SINGLE POINT ENERGY -248.231878254143 Magnitude (Debye) : 4.37829 C -1.156115 0.108889 -1.441632 H -1.212002 -0.649557 -0.643184 H -0.799891 1.038373 -1.054011 H -0.473853 -0.403902 -2.176619 C -2.441270 0.392692 -2.156874 O -2.476922 0.861453 -3.317127 N -3.523282 0.081501 -1.492866 H -3.550493 -0.276660 -0.547825 C -4.797890 0.367958 -2.081220 H -4.769804 1.280817 -2.664058 H -5.155874 -0.506918 -2.657628 H -5.548413 0.543291 -1.277296 NMA-30water-NPT-pos-1_02265 FINAL SINGLE POINT ENERGY -248.231647093904 Magnitude (Debye) : 4.35568 C -1.164099 0.107507 -1.451402 H -1.225674 -0.678919 -0.638420 H -0.815032 1.039791 -1.042115 H -0.470571 -0.405560 -2.167439 C -2.442605 0.394057 -2.164924 O -2.486891 0.879022 -3.319462 N -3.522744 0.089760 -1.491566 H -3.521987 -0.241060 -0.540902 C -4.803315 0.366053 -2.088527 H -4.758177 1.269078 -2.687448 H -5.149258 -0.527891 -2.645559 H -5.536600 0.559115 -1.295942 NMA-30water-NPT-pos-1_02266 FINAL SINGLE POINT ENERGY -248.231663523997 Magnitude (Debye) : 4.31683 C -1.171431 0.104473 -1.461114 H -1.243333 -0.696452 -0.640845 H -0.825108 1.043242 -1.029651 H -0.470185 -0.396591 -2.154520 C -2.443386 0.395636 -2.174030 O -2.496866 0.896299 -3.321217 N -3.522982 0.098009 -1.489941 H -3.491224 -0.205493 -0.532900 C -4.809680 0.363803 -2.095544 H -4.745680 1.256181 -2.714710 H -5.141227 -0.543449 -2.634257 H -5.524090 0.574008 -1.314180 NMA-30water-NPT-pos-1_02267 FINAL SINGLE POINT ENERGY -248.232109147455 Magnitude (Debye) : 4.26715 C -1.178074 0.100001 -1.470151 H -1.264550 -0.699678 -0.653003 H -0.831586 1.045168 -1.018143 H -0.470601 -0.378640 -2.140584 C -2.443801 0.397501 -2.184109 O -2.506753 0.913211 -3.322346 N -3.523846 0.106296 -1.488149 H -3.459677 -0.170539 -0.523115 C -4.816359 0.361213 -2.102419 H -4.732913 1.241107 -2.745132 H -5.132410 -0.553831 -2.624025 H -5.514777 0.588875 -1.328602 NMA-30water-NPT-pos-1_02268 FINAL SINGLE POINT ENERGY -248.232821814575 Magnitude (Debye) : 4.20848 C -1.184122 0.094610 -1.478043 H -1.288913 -0.689127 -0.674663 H -0.836071 1.042435 -1.009118 H -0.468395 -0.354582 -2.129432 C -2.444060 0.399699 -2.194990 O -2.516464 0.929704 -3.322853 N -3.525147 0.114637 -1.486280 H -3.428909 -0.136328 -0.512170 C -4.822777 0.358387 -2.109244 H -4.720583 1.222796 -2.777482 H -5.123788 -0.560327 -2.615447 H -5.511741 0.604622 -1.336794 NMA-30water-NPT-pos-1_02269 FINAL SINGLE POINT ENERGY -248.233300147301 Magnitude (Debye) : 4.13964 C -1.189753 0.088974 -1.484601 H -1.316108 -0.668352 -0.702875 H -0.839903 1.033330 -1.003590 H -0.459859 -0.327669 -2.124869 C -2.444382 0.402248 -2.206428 O -2.525942 0.945757 -3.322829 N -3.526701 0.123025 -1.484369 H -3.400591 -0.102698 -0.501782 C -4.828573 0.355518 -2.115950 H -4.709494 1.200560 -2.810327 H -5.116570 -0.564992 -2.609194 H -5.515974 0.621622 -1.338722 NMA-30water-NPT-pos-1_02270 FINAL SINGLE POINT ENERGY -248.232690637336 Magnitude (Debye) : 4.05928 C -1.195080 0.083790 -1.490088 H -1.346048 -0.643918 -0.732023 H -0.843946 1.017969 -1.001768 H -0.442941 -0.300311 -2.128986 C -2.444981 0.405136 -2.218127 O -2.535161 0.961386 -3.322456 N -3.528358 0.131451 -1.482455 H -3.376404 -0.069475 -0.493934 C -4.833664 0.352841 -2.122296 H -4.700465 1.174374 -2.842359 H -5.111969 -0.570061 -2.605709 H -5.526104 0.639404 -1.337001 NMA-30water-NPT-pos-1_02271 FINAL SINGLE POINT ENERGY -248.230770742974 Magnitude (Debye) : 3.96909 C -1.199999 0.079652 -1.495257 H -1.378937 -0.624461 -0.754760 H -0.848485 0.998281 -1.002952 H -0.418915 -0.273393 -2.140846 C -2.446045 0.408326 -2.229757 O -2.544128 0.976636 -3.321984 N -3.530021 0.139913 -1.480630 H -3.357832 -0.036681 -0.489987 C -4.838171 0.350549 -2.127973 H -4.694211 1.144963 -2.872638 H -5.110902 -0.577193 -2.604875 H -5.539324 0.656842 -1.335751 NMA-30water-NPT-pos-1_02272 FINAL SINGLE POINT ENERGY -248.228719750186 Magnitude (Debye) : 3.87528 C -1.204225 0.076863 -1.501046 H -1.414873 -0.617521 -0.765133 H -0.853254 0.977644 -1.005577 H -0.392136 -0.246784 -2.156900 C -2.447722 0.411764 -2.240972 O -2.552858 0.991563 -3.321688 N -3.531647 0.148427 -1.479069 H -3.345932 -0.004625 -0.490121 C -4.842306 0.348698 -2.132723 H -4.691218 1.113685 -2.900702 H -5.113756 -0.586872 -2.605807 H -5.552688 0.672649 -1.338961 NMA-30water-NPT-pos-1_02273 FINAL SINGLE POINT ENERGY -248.227169841136 Magnitude (Debye) : 3.78665 C -1.207521 0.075233 -1.508040 H -1.452694 -0.625188 -0.762890 H -0.857645 0.960061 -1.007506 H -0.368054 -0.220378 -2.172762 C -2.450106 0.415393 -2.251438 O -2.561363 1.006215 -3.321819 N -3.533239 0.157014 -1.478021 H -3.341173 0.026163 -0.493191 C -4.846253 0.347187 -2.136420 H -4.691686 1.082260 -2.926522 H -5.120320 -0.598312 -2.606923 H -5.564020 0.685828 -1.349340 NMA-30water-NPT-pos-1_02274 FINAL SINGLE POINT ENERGY -248.225442199414 Magnitude (Debye) : 3.71298 C -1.209868 0.074155 -1.516217 H -1.489282 -0.643234 -0.754129 H -0.861143 0.948880 -1.006667 H -0.351204 -0.194632 -2.184864 C -2.453223 0.419164 -2.260844 O -2.569629 1.020609 -3.322552 N -3.534829 0.165700 -1.477768 H -3.343421 0.055075 -0.497039 C -4.850099 0.345794 -2.139079 H -4.695523 1.052418 -2.950308 H -5.129890 -0.609924 -2.606303 H -5.572317 0.695959 -1.367804 NMA-30water-NPT-pos-1_02275 FINAL SINGLE POINT ENERGY -248.223399591706 Magnitude (Debye) : 3.66354 C -1.211435 0.073020 -1.525149 H -1.520494 -0.664757 -0.747217 H -0.863846 0.945446 -1.001903 H -0.344140 -0.170538 -2.191266 C -2.457033 0.423052 -2.268931 O -2.577615 1.034723 -3.323966 N -3.536459 0.174502 -1.478568 H -3.352090 0.081572 -0.499248 C -4.853790 0.344254 -2.140850 H -4.702404 1.025550 -2.972242 H -5.141487 -0.620041 -2.602139 H -5.577882 0.703339 -1.393380 NMA-30water-NPT-pos-1_02276 FINAL SINGLE POINT ENERGY -248.221726349011 Magnitude (Debye) : 3.64588 C -1.212467 0.071539 -1.534270 H -1.542662 -0.683779 -0.748900 H -0.866706 0.948528 -0.993522 H -0.347103 -0.149407 -2.191852 C -2.461447 0.427062 -2.275501 O -2.585263 1.048499 -3.326062 N -3.538170 0.183424 -1.480579 H -3.366404 0.105284 -0.498202 C -4.857149 0.342325 -2.142000 H -4.711861 1.002478 -2.992252 H -5.154084 -0.627543 -2.593121 H -5.582286 0.709025 -1.423395 NMA-30water-NPT-pos-1_02277 FINAL SINGLE POINT ENERGY -248.220873932718 Magnitude (Debye) : 3.66317 C -1.213257 0.069788 -1.543014 H -1.553421 -0.696639 -0.762917 H -0.871236 0.954983 -0.983109 H -0.358016 -0.132667 -2.188280 C -2.466348 0.431228 -2.280448 O -2.592520 1.061853 -3.328790 N -3.540014 0.192453 -1.483803 H -3.385629 0.126028 -0.493939 C -4.859935 0.339843 -2.142885 H -4.723362 0.983404 -3.009958 H -5.166805 -0.632213 -2.578661 H -5.588043 0.714692 -1.454038 NMA-30water-NPT-pos-1_02278 FINAL SINGLE POINT ENERGY -248.220883371764 Magnitude (Debye) : 3.71281 C -1.214156 0.068090 -1.550905 H -1.551963 -0.702178 -0.789972 H -0.878916 0.961116 -0.972811 H -0.372772 -0.121670 -2.183735 C -2.471629 0.435611 -2.283763 O -2.599355 1.074694 -3.332091 N -3.542073 0.201568 -1.488095 H -3.409089 0.143728 -0.488241 C -4.861958 0.336753 -2.143862 H -4.736371 0.968036 -3.024820 H -5.179061 -0.634830 -2.558936 H -5.597735 0.722193 -1.481432 NMA-30water-NPT-pos-1_02279 FINAL SINGLE POINT ENERGY -248.221521528305 Magnitude (Debye) : 3.78693 C -1.215537 0.066901 -1.557659 H -1.539097 -0.701776 -0.827906 H -0.890679 0.963871 -0.964583 H -0.386161 -0.117398 -2.182263 C -2.477196 0.440298 -2.285551 O -2.605766 1.086924 -3.335915 N -3.544476 0.210748 -1.493214 H -3.436023 0.158309 -0.483848 C -4.863202 0.333151 -2.145176 H -4.750374 0.955780 -3.036390 H -5.190604 -0.637009 -2.534776 H -5.612635 0.732790 -1.503021 NMA-30water-NPT-pos-1_02280 FINAL SINGLE POINT ENERGY -248.222097879969 Magnitude (Debye) : 3.87508 C -1.217647 0.066740 -1.563322 H -1.517258 -0.699551 -0.871792 H -0.906647 0.961482 -0.959695 H -0.393787 -0.120034 -2.187377 C -2.482972 0.445400 -2.286017 O -2.611774 1.098442 -3.340204 N -3.547396 0.219974 -1.498903 H -3.465455 0.169631 -0.483309 C -4.863897 0.329280 -2.146881 H -4.764887 0.945933 -3.044545 H -5.201476 -0.640789 -2.507397 H -5.631663 0.746508 -1.518414 NMA-30water-NPT-pos-1_02281 FINAL SINGLE POINT ENERGY -248.221973417939 Magnitude (Debye) : 3.96695 C -1.220439 0.068131 -1.568377 H -1.490211 -0.702223 -0.914481 H -0.926079 0.953725 -0.958456 H -0.394277 -0.128549 -2.200413 C -2.488881 0.451039 -2.285459 O -2.617406 1.109132 -3.344882 N -3.551023 0.229233 -1.504953 H -3.496168 0.177489 -0.488044 C -4.864480 0.325469 -2.148868 H -4.779459 0.937799 -3.049624 H -5.211836 -0.647978 -2.478062 H -5.651612 0.762115 -1.529032 NMA-30water-NPT-pos-1_02282 FINAL SINGLE POINT ENERGY -248.221592502949 Magnitude (Debye) : 4.05431 C -1.223588 0.071439 -1.573617 H -1.461928 -0.717169 -0.948762 H -0.947463 0.941950 -0.960074 H -0.389978 -0.140652 -2.219922 C -2.494846 0.457341 -2.284231 O -2.622680 1.118864 -3.349829 N -3.555535 0.238513 -1.511230 H -3.526801 0.181630 -0.497895 C -4.865463 0.322015 -2.150959 H -4.793676 0.930748 -3.052438 H -5.221708 -0.659438 -2.447779 H -5.668477 0.777741 -1.536956 NMA-30water-NPT-pos-1_02283 FINAL SINGLE POINT ENERGY -248.221568031441 Magnitude (Debye) : 4.13098 C -1.226734 0.076535 -1.579730 H -1.434838 -0.747805 -0.971271 H -0.968729 0.928852 -0.962667 H -0.385426 -0.153260 -2.242671 C -2.500776 0.464416 -2.282702 O -2.627593 1.127494 -3.354873 N -3.561056 0.247805 -1.517674 H -3.555994 0.181770 -0.511167 C -4.867292 0.319077 -2.152991 H -4.807163 0.924226 -3.054164 H -5.230783 -0.674637 -2.417180 H -5.678832 0.791603 -1.543896 NMA-30water-NPT-pos-1_02284 FINAL SINGLE POINT ENERGY -248.221117522290 Magnitude (Debye) : 4.19318 C -1.229685 0.082613 -1.586961 H -1.409216 -0.790010 -0.984561 H -0.987609 0.917814 -0.963609 H -0.385112 -0.163214 -2.265229 C -2.506568 0.472335 -2.281211 O -2.632112 1.134881 -3.359798 N -3.567625 0.257102 -1.524277 H -3.582522 0.177596 -0.525163 C -4.870266 0.316656 -2.154852 H -4.819588 0.917715 -3.056123 H -5.238411 -0.691770 -2.386621 H -5.680649 0.802495 -1.550689 NMA-30water-NPT-pos-1_02285 FINAL SINGLE POINT ENERGY -248.219775506557 Magnitude (Debye) : 4.24073 C -1.232392 0.088520 -1.595181 H -1.384514 -0.834416 -0.994468 H -1.002160 0.911656 -0.960443 H -0.392025 -0.167853 -2.285090 C -2.512126 0.481121 -2.280026 O -2.636182 1.140913 -3.364381 N -3.575197 0.266401 -1.531025 H -3.605386 0.168799 -0.537186 C -4.874505 0.314627 -2.156494 H -4.830697 0.910674 -3.059525 H -5.243832 -0.708389 -2.356414 H -5.673621 0.810042 -1.557189 NMA-30water-NPT-pos-1_02286 FINAL SINGLE POINT ENERGY -248.218596553850 Magnitude (Debye) : 4.27660 C -1.234865 0.093317 -1.604071 H -1.360659 -0.871505 -1.006322 H -1.011267 0.911185 -0.952137 H -0.407075 -0.165342 -2.301217 C -2.517382 0.490733 -2.279327 O -2.639756 1.145524 -3.368445 N -3.583663 0.275697 -1.537846 H -3.623818 0.155182 -0.545707 C -4.879979 0.312807 -2.157952 H -4.840368 0.902480 -3.065228 H -5.246490 -0.722186 -2.327007 H -5.659210 0.814799 -1.562342 NMA-30water-NPT-pos-1_02287 FINAL SINGLE POINT ENERGY -248.218539289582 Magnitude (Debye) : 4.30387 C -1.237162 0.096582 -1.613205 H -1.338288 -0.894581 -1.023313 H -1.014839 0.914617 -0.939818 H -0.428985 -0.154821 -2.314235 C -2.522315 0.501072 -2.279193 O -2.642812 1.148714 -3.371897 N -3.592875 0.284977 -1.544578 H -3.637269 0.136810 -0.551107 C -4.886538 0.311013 -2.159348 H -4.848652 0.892428 -3.073579 H -5.246287 -0.731626 -2.299035 H -5.640443 0.818214 -1.564390 NMA-30water-NPT-pos-1_02288 FINAL SINGLE POINT ENERGY -248.219712696347 Magnitude (Debye) : 4.32383 C -1.239424 0.098394 -1.622086 H -1.318469 -0.900447 -1.046483 H -1.013568 0.918443 -0.926327 H -0.454477 -0.136384 -2.326433 C -2.526961 0.511981 -2.279607 O -2.645366 1.150551 -3.374744 N -3.602663 0.294215 -1.550994 H -3.645403 0.114120 -0.555453 C -4.893978 0.309113 -2.160876 H -4.855796 0.879795 -3.084384 H -5.243702 -0.736290 -2.273254 H -5.621284 0.822328 -1.561314 NMA-30water-NPT-pos-1_02289 FINAL SINGLE POINT ENERGY -248.221926353131 Magnitude (Debye) : 4.33500 C -1.241878 0.099173 -1.630253 H -1.302398 -0.889371 -1.075072 H -1.008498 0.919015 -0.915006 H -0.478919 -0.110851 -2.341365 C -2.531403 0.523266 -2.280479 O -2.647465 1.151151 -3.377070 N -3.612836 0.303373 -1.556862 H -3.648139 0.087890 -0.561514 C -4.902113 0.307070 -2.162723 H -4.862231 0.863995 -3.097002 H -5.239770 -0.736942 -2.250405 H -5.605487 0.829074 -1.551647 NMA-30water-NPT-pos-1_02290 FINAL SINGLE POINT ENERGY -248.224776279364 Magnitude (Debye) : 4.33390 C -1.244763 0.099554 -1.637434 H -1.291167 -0.865192 -1.106694 H -1.000663 0.913800 -0.908581 H -0.497795 -0.079277 -2.362662 C -2.535756 0.534725 -2.281679 O -2.649172 1.150659 -3.379008 N -3.623181 0.312403 -1.562012 H -3.645704 0.059070 -0.571664 C -4.910861 0.304993 -2.164971 H -4.868519 0.844744 -3.110563 H -5.235949 -0.735345 -2.231067 H -5.595291 0.839331 -1.535477 NMA-30water-NPT-pos-1_02291 FINAL SINGLE POINT ENERGY -248.227224878699 Magnitude (Debye) : 4.31709 C -1.248168 0.100313 -1.643740 H -1.285565 -0.835555 -1.137405 H -0.990857 0.901959 -0.908501 H -0.508781 -0.042440 -2.392076 C -2.540141 0.546170 -2.283073 O -2.650547 1.149221 -3.380696 N -3.633468 0.321266 -1.566363 H -3.638642 0.028541 -0.587128 C -4.920267 0.303127 -2.167524 H -4.875262 0.822200 -3.124210 H -5.233857 -0.733790 -2.215532 H -5.590820 0.852350 -1.514974 NMA-30water-NPT-pos-1_02292 FINAL SINGLE POINT ENERGY -248.228492730112 Magnitude (Debye) : 4.28310 C -1.251948 0.102302 -1.649755 H -1.285910 -0.811240 -1.162203 H -0.979513 0.884464 -0.914657 H -0.513001 -0.000836 -2.427995 C -2.544667 0.557437 -2.284534 O -2.651631 1.146972 -3.382258 N -3.643455 0.329936 -1.569930 H -3.627741 -0.003115 -0.607711 C -4.930434 0.301763 -2.170119 H -4.883000 0.796994 -3.137308 H -5.234927 -0.734371 -2.203750 H -5.590659 0.866076 -1.493889 NMA-30water-NPT-pos-1_02293 FINAL SINGLE POINT ENERGY -248.229506357097 Magnitude (Debye) : 4.23405 C -1.255791 0.106216 -1.656330 H -1.291935 -0.802529 -1.176929 H -0.966646 0.863898 -0.925325 H -0.514217 0.044730 -2.465918 C -2.549402 0.568379 -2.285937 O -2.652439 1.144038 -3.383787 N -3.652906 0.338407 -1.572800 H -3.613907 -0.035724 -0.631972 C -4.941430 0.301103 -2.172406 H -4.892117 0.770147 -3.149524 H -5.240063 -0.738180 -2.195343 H -5.592985 0.878047 -1.476360 NMA-30water-NPT-pos-1_02294 FINAL SINGLE POINT ENERGY -248.231052118416 Magnitude (Debye) : 4.17422 C -1.259400 0.112145 -1.664146 H -1.302765 -0.812885 -1.181328 H -0.951891 0.843910 -0.937429 H -0.516746 0.092642 -2.500482 C -2.554379 0.578858 -2.287137 O -2.652966 1.140545 -3.385366 N -3.661611 0.346685 -1.575092 H -3.598067 -0.069458 -0.657834 C -4.953239 0.301171 -2.174049 H -4.902808 0.742898 -3.160785 H -5.249450 -0.744852 -2.189709 H -5.596470 0.886268 -1.465801 NMA-30water-NPT-pos-1_02295 FINAL SINGLE POINT ENERGY -248.232075310465 Magnitude (Debye) : 4.10901 C -1.262611 0.119448 -1.673431 H -1.316973 -0.836390 -1.179922 H -0.934749 0.828182 -0.947362 H -0.523804 0.140537 -2.527366 C -2.559597 0.588734 -2.287973 O -2.653212 1.136629 -3.387097 N -3.669421 0.354770 -1.576900 H -3.581137 -0.104529 -0.683488 C -4.965763 0.301802 -2.174802 H -4.915097 0.716497 -3.171138 H -5.262617 -0.752722 -2.186137 H -5.600692 0.889724 -1.464244 NMA-30water-NPT-pos-1_02296 FINAL SINGLE POINT ENERGY -248.231964780917 Magnitude (Debye) : 4.04509 C -1.265410 0.127218 -1.684014 H -1.332805 -0.862471 -1.179182 H -0.915126 0.819043 -0.952395 H -0.536820 0.185755 -2.544279 C -2.565040 0.597876 -2.288288 O -2.653203 1.132441 -3.389117 N -3.676276 0.362624 -1.578247 H -3.564078 -0.140730 -0.708175 C -4.978849 0.302700 -2.174582 H -4.928885 0.692022 -3.180565 H -5.278679 -0.759521 -2.183912 H -5.606244 0.888605 -1.472056 NMA-30water-NPT-pos-1_02297 FINAL SINGLE POINT ENERGY -248.231201741869 Magnitude (Debye) : 3.99014 C -1.267873 0.134809 -1.695458 H -1.348490 -0.881632 -1.184485 H -0.893926 0.816461 -0.951981 H -0.555331 0.225825 -2.551241 C -2.570681 0.606189 -2.287963 O -2.653000 1.128135 -3.391594 N -3.682212 0.370154 -1.579074 H -3.547960 -0.177139 -0.732366 C -4.992295 0.303516 -2.173489 H -4.943988 0.670273 -3.188853 H -5.296623 -0.763195 -2.182366 H -5.614686 0.884353 -1.487904 NMA-30water-NPT-pos-1_02298 FINAL SINGLE POINT ENERGY -248.230395883358 Magnitude (Debye) : 3.95065 C -1.270124 0.141980 -1.707138 H -1.362496 -0.887825 -1.199007 H -0.873167 0.818238 -0.947900 H -0.577106 0.258848 -2.550549 C -2.576488 0.613633 -2.286967 O -2.652693 1.123856 -3.394691 N -3.687355 0.377222 -1.579270 H -3.533920 -0.212225 -0.757244 C -5.005855 0.303909 -2.171796 H -4.960151 0.651759 -3.195597 H -5.315532 -0.762530 -2.180902 H -5.628304 0.879471 -1.509004 NMA-30water-NPT-pos-1_02299 FINAL SINGLE POINT ENERGY -248.229872043513 Magnitude (Debye) : 3.92913 C -1.272334 0.148797 -1.718335 H -1.373660 -0.878706 -1.223758 H -0.855438 0.821263 -0.943178 H -0.598456 0.283769 -2.546478 C -2.582418 0.620242 -2.285383 O -2.652379 1.119713 -3.398519 N -3.691905 0.383674 -1.578726 H -3.523019 -0.244314 -0.783879 C -5.019254 0.303617 -2.169861 H -4.977036 0.636750 -3.200332 H -5.334711 -0.757474 -2.178999 H -5.649497 0.876938 -1.531877 NMA-30water-NPT-pos-1_02300 FINAL SINGLE POINT ENERGY -248.230014728816 Magnitude (Debye) : 3.92245 C -1.274714 0.155512 -1.728393 H -1.381288 -0.855560 -1.257780 H -0.843101 0.822803 -0.940739 H -0.614981 0.300451 -2.544432 C -2.588412 0.626120 -2.283413 O -2.652154 1.115769 -3.403107 N -3.696114 0.389386 -1.577374 H -3.516049 -0.272142 -0.812559 C -5.032250 0.302540 -2.167988 H -4.994217 0.625363 -3.202737 H -5.353750 -0.749173 -2.176200 H -5.679654 0.879110 -1.553635 NMA-30water-NPT-pos-1_02301 FINAL SINGLE POINT ENERGY -248.230319550877 Magnitude (Debye) : 3.92286 C -1.277427 0.162544 -1.736921 H -1.385266 -0.823527 -1.298189 H -0.837709 0.821246 -0.942513 H -0.623025 0.309436 -2.549164 C -2.594389 0.631422 -2.281352 O -2.652094 1.112039 -3.408387 N -3.700252 0.394289 -1.575213 H -3.513384 -0.295274 -0.842502 C -5.044711 0.300814 -2.166294 H -5.011179 0.617622 -3.202786 H -5.372512 -0.739741 -2.172105 H -5.717963 0.886574 -1.573185 NMA-30water-NPT-pos-1_02302 FINAL SINGLE POINT ENERGY -248.229664443849 Magnitude (Debye) : 3.92160 C -1.280462 0.170523 -1.743996 H -1.386148 -0.791792 -1.340303 H -0.839710 0.816346 -0.949037 H -0.621425 0.311449 -2.562573 C -2.600245 0.636327 -2.279545 O -2.652249 1.108499 -3.414205 N -3.704571 0.398386 -1.572311 H -3.514936 -0.314274 -0.871932 C -5.056648 0.298788 -2.164685 H -5.027342 0.613464 -3.200782 H -5.391033 -0.731730 -2.166370 H -5.761106 0.897838 -1.591346 NMA-30water-NPT-pos-1_02303 FINAL SINGLE POINT ENERGY -248.228165544524 Magnitude (Debye) : 3.91212 C -1.283597 0.180188 -1.750182 H -1.385007 -0.772031 -1.378594 H -0.848364 0.809211 -0.959308 H -0.612199 0.307099 -2.582744 C -2.605873 0.641013 -2.278334 O -2.652655 1.105105 -3.420358 N -3.709287 0.401745 -1.568791 H -3.520220 -0.330523 -0.898477 C -5.068170 0.296898 -2.162949 H -5.042103 0.612698 -3.197277 H -5.409333 -0.727349 -2.158745 H -5.804276 0.910162 -1.609797 NMA-30water-NPT-pos-1_02304 FINAL SINGLE POINT ENERGY -248.227401260091 Magnitude (Debye) : 3.89039 C -1.286544 0.191945 -1.756239 H -1.382779 -0.772890 -1.409101 H -0.861811 0.802126 -0.970797 H -0.599477 0.297049 -2.605197 C -2.611189 0.645619 -2.278022 O -2.653348 1.101813 -3.426638 N -3.714570 0.404467 -1.564802 H -3.528524 -0.345648 -0.919843 C -5.079418 0.295506 -2.160880 H -5.054897 0.614933 -3.192950 H -5.427200 -0.727658 -2.149132 H -5.842709 0.920767 -1.629867 NMA-30water-NPT-pos-1_02305 FINAL SINGLE POINT ENERGY -248.227406106768 Magnitude (Debye) : 3.85423 C -1.289134 0.205329 -1.762749 H -1.379556 -0.793302 -1.431617 H -0.877408 0.798049 -0.979842 H -0.587700 0.282328 -2.625047 C -2.616156 0.650228 -2.278842 O -2.654375 1.098591 -3.432876 N -3.720531 0.406633 -1.560478 H -3.539138 -0.360702 -0.934563 C -5.090523 0.294793 -2.158361 H -5.065254 0.619528 -3.188449 H -5.444054 -0.732136 -2.137655 H -5.872830 0.927692 -1.651887 NMA-30water-NPT-pos-1_02306 FINAL SINGLE POINT ENERGY -248.226748200526 Magnitude (Debye) : 3.80460 C -1.291348 0.219126 -1.769985 H -1.374788 -0.823062 -1.448698 H -0.892469 0.799654 -0.982780 H -0.580312 0.264453 -2.638565 C -2.620798 0.654859 -2.280940 O -2.655806 1.095431 -3.438959 N -3.727229 0.408268 -1.555912 H -3.551527 -0.375513 -0.942453 C -5.101574 0.294748 -2.155390 H -5.072841 0.625579 -3.184256 H -5.459029 -0.738923 -2.124691 H -5.892812 0.930182 -1.675066 NMA-30water-NPT-pos-1_02307 FINAL SINGLE POINT ENERGY -248.225402809297 Magnitude (Debye) : 3.74695 C -1.293221 0.232065 -1.777937 H -1.368052 -0.849836 -1.462991 H -0.905297 0.808049 -0.977789 H -0.579176 0.245344 -2.643862 C -2.625190 0.659473 -2.284372 O -2.657721 1.092349 -3.444837 N -3.734667 0.409341 -1.551157 H -3.565331 -0.388664 -0.944477 C -5.112575 0.295214 -2.152081 H -5.077475 0.631978 -3.180609 H -5.471213 -0.745560 -2.110846 H -5.902757 0.928803 -1.697632 NMA-30water-NPT-pos-1_02308 FINAL SINGLE POINT ENERGY -248.224118252847 Magnitude (Debye) : 3.68938 C -1.294767 0.243313 -1.786289 H -1.359441 -0.864297 -1.475905 H -0.915817 0.822033 -0.966237 H -0.584376 0.227107 -2.641096 C -2.629440 0.663981 -2.289091 O -2.660202 1.089377 -3.450504 N -3.742795 0.409804 -1.546259 H -3.580224 -0.398126 -0.942168 C -5.123396 0.295948 -2.148636 H -5.079123 0.637525 -3.177517 H -5.479934 -0.749831 -2.096859 H -5.904647 0.925418 -1.717068 NMA-30water-NPT-pos-1_02309 FINAL SINGLE POINT ENERGY -248.223312968314 Magnitude (Debye) : 3.63937 C -1.296014 0.252547 -1.794458 H -1.349537 -0.861460 -1.487630 H -0.925214 0.838653 -0.952226 H -0.594212 0.211790 -2.632461 C -2.633668 0.668261 -2.294957 O -2.663321 1.086553 -3.455986 N -3.751517 0.409650 -1.541285 H -3.595769 -0.402151 -0.936937 C -5.133758 0.296682 -2.145298 H -5.077915 0.641089 -3.174831 H -5.484956 -0.750395 -2.083475 H -5.901973 0.922922 -1.730494 NMA-30water-NPT-pos-1_02310 FINAL SINGLE POINT ENERGY -248.223122096482 Magnitude (Debye) : 3.60097 C -1.297077 0.259841 -1.801732 H -1.339266 -0.840520 -1.497449 H -0.934988 0.854595 -0.940742 H -0.605430 0.201147 -2.621918 C -2.637976 0.672168 -2.301741 O -2.667128 1.083919 -3.461314 N -3.760697 0.408941 -1.536351 H -3.611352 -0.399945 -0.929590 C -5.143283 0.297192 -2.142288 H -5.074169 0.641786 -3.172348 H -5.486583 -0.747085 -2.071319 H -5.898759 0.924517 -1.735290 NMA-30water-NPT-pos-1_02311 FINAL SINGLE POINT ENERGY -248.223613640299 Magnitude (Debye) : 3.57426 C -1.298168 0.265560 -1.807475 H -1.329741 -0.804695 -1.503904 H -0.946181 0.867397 -0.935879 H -0.613969 0.196483 -2.614325 C -2.642436 0.675543 -2.309145 O -2.671653 1.081510 -3.466524 N -3.770162 0.407824 -1.531626 H -3.626209 -0.391930 -0.920119 C -5.151608 0.297401 -2.139730 H -5.068399 0.639123 -3.169884 H -5.485638 -0.740928 -2.060779 H -5.897934 0.932425 -1.729972 NMA-30water-NPT-pos-1_02312 FINAL SINGLE POINT ENERGY -248.224281440265 Magnitude (Debye) : 3.55612 C -1.299516 0.270320 -1.811341 H -1.322092 -0.761305 -1.504814 H -0.959056 0.876081 -0.939862 H -0.616434 0.198635 -2.613716 C -2.647087 0.678233 -2.316829 O -2.676900 1.079354 -3.471647 N -3.779711 0.406505 -1.527322 H -3.639518 -0.379575 -0.907778 C -5.158528 0.297454 -2.137578 H -5.061306 0.633077 -3.167361 H -5.483362 -0.733885 -2.051966 H -5.899898 0.946650 -1.714927 NMA-30water-NPT-pos-1_02313 FINAL SINGLE POINT ENERGY -248.224513771160 Magnitude (Debye) : 3.54246 C -1.301245 0.274926 -1.813466 H -1.317226 -0.721251 -1.497376 H -0.973053 0.881390 -0.952684 H -0.611813 0.208022 -2.621324 C -2.651945 0.680098 -2.324445 O -2.682866 1.077473 -3.476719 N -3.789138 0.405212 -1.523671 H -3.650540 -0.364799 -0.891478 C -5.164043 0.297687 -2.135631 H -5.053736 0.624077 -3.164880 H -5.481205 -0.728281 -2.044741 H -5.902500 0.964812 -1.692435 NMA-30water-NPT-pos-1_02314 FINAL SINGLE POINT ENERGY -248.224878854057 Magnitude (Debye) : 3.53053 C -1.303339 0.280130 -1.814470 H -1.315570 -0.695890 -1.478926 H -0.986883 0.885739 -0.972082 H -0.602103 0.224528 -2.634851 C -2.657023 0.681022 -2.331674 O -2.689553 1.075882 -3.481787 N -3.798239 0.404126 -1.520875 H -3.658786 -0.349094 -0.870444 C -5.168301 0.298480 -2.133596 H -5.046606 0.612892 -3.162735 H -5.480510 -0.725987 -2.038827 H -5.902464 0.983244 -1.665908 NMA-30water-NPT-pos-1_02315 FINAL SINGLE POINT ENERGY -248.226218884471 Magnitude (Debye) : 3.52000 C -1.305714 0.286165 -1.815171 H -1.316942 -0.690694 -1.448790 H -0.998773 0.892831 -0.993926 H -0.591239 0.247257 -2.649720 C -2.662350 0.680916 -2.338252 O -2.696971 1.074594 -3.486903 N -3.806817 0.403336 -1.519061 H -3.664149 -0.332770 -0.844883 C -5.171510 0.300082 -2.131178 H -5.040826 0.600469 -3.161313 H -5.482203 -0.727605 -2.033953 H -5.896999 0.998419 -1.638883 NMA-30water-NPT-pos-1_02316 FINAL SINGLE POINT ENERGY -248.227630138129 Magnitude (Debye) : 3.51303 C -1.308312 0.292490 -1.816181 H -1.320639 -0.701226 -1.409822 H -1.006969 0.906640 -1.013412 H -0.583315 0.274478 -2.661147 C -2.667973 0.679720 -2.343987 O -2.705133 1.073611 -3.492108 N -3.814681 0.402829 -1.518259 H -3.666922 -0.314834 -0.816233 C -5.173876 0.302523 -2.128155 H -5.037226 0.587759 -3.160902 H -5.486613 -0.732135 -2.029943 H -5.884713 1.007900 -1.614280 NMA-30water-NPT-pos-1_02317 FINAL SINGLE POINT ENERGY -248.228349320689 Magnitude (Debye) : 3.51464 C -1.311123 0.298213 -1.817681 H -1.325666 -0.716893 -1.367415 H -1.010526 0.929750 -1.027190 H -0.581280 0.303902 -2.665705 C -2.673941 0.677411 -2.348767 O -2.714051 1.072922 -3.497408 N -3.821634 0.402524 -1.518415 H -3.667687 -0.293567 -0.786776 C -5.175557 0.305614 -2.124414 H -5.036488 0.575600 -3.161493 H -5.493515 -0.737350 -2.026708 H -5.865867 1.010758 -1.593986 NMA-30water-NPT-pos-1_02318 FINAL SINGLE POINT ENERGY -248.228590297151 Magnitude (Debye) : 3.53173 C -1.314155 0.302708 -1.819399 H -1.330957 -0.727324 -1.327132 H -1.009977 0.961852 -1.035223 H -0.586338 0.333093 -2.662017 C -2.680289 0.674014 -2.352546 O -2.723717 1.072497 -3.502756 N -3.827473 0.402330 -1.519447 H -3.667131 -0.267381 -0.758863 C -5.176618 0.309023 -2.119971 H -5.039099 0.564658 -3.162681 H -5.502329 -0.740661 -2.024171 H -5.842309 1.007699 -1.578639 NMA-30water-NPT-pos-1_02319 FINAL SINGLE POINT ENERGY -248.228698820218 Magnitude (Debye) : 3.57020 C -1.317441 0.305850 -1.820728 H -1.335543 -0.725531 -1.293214 H -1.007252 0.999703 -1.040635 H -0.597806 0.359827 -2.650918 C -2.687021 0.669599 -2.355341 O -2.734101 1.072282 -3.508044 N -3.831990 0.402184 -1.521289 H -3.665873 -0.235469 -0.734176 C -5.177015 0.312344 -2.114964 H -5.045313 0.555443 -3.163724 H -5.512346 -0.739981 -2.022178 H -5.817226 1.001009 -1.567554 NMA-30water-NPT-pos-1_02320 FINAL SINGLE POINT ENERGY -248.228928380099 Magnitude (Debye) : 3.63245 C -1.321081 0.307903 -1.820937 H -1.338645 -0.708335 -1.268152 H -1.004881 1.038657 -1.047703 H -0.613232 0.382335 -2.635294 C -2.694106 0.664281 -2.357200 O -2.745144 1.072200 -3.513113 N -3.834979 0.402068 -1.523926 H -3.664333 -0.198040 -0.713263 C -5.176606 0.315173 -2.109625 H -5.055120 0.548362 -3.163745 H -5.522901 -0.734296 -2.020443 H -5.794647 0.994195 -1.558889 NMA-30water-NPT-pos-1_02321 FINAL SINGLE POINT ENERGY -248.229689811706 Magnitude (Debye) : 3.71622 C -1.325268 0.309348 -1.819389 H -1.339728 -0.676109 -1.252584 H -1.005159 1.074420 -1.059888 H -0.628886 0.399421 -2.619512 C -2.701481 0.658213 -2.358210 O -2.756770 1.072154 -3.517769 N -3.836264 0.401998 -1.527403 H -3.662687 -0.156205 -0.695432 C -5.175221 0.317207 -2.104204 H -5.068250 0.543768 -3.162003 H -5.533514 -0.723897 -2.018540 H -5.778480 0.991047 -1.550317 NMA-30water-NPT-pos-1_02322 FINAL SINGLE POINT ENERGY -248.231042638461 Magnitude (Debye) : 3.81533 C -1.330235 0.310798 -1.815743 H -1.338525 -0.632756 -1.245059 H -1.009671 1.104140 -1.078895 H -0.640890 0.410403 -2.608168 C -2.709073 0.651579 -2.358489 O -2.768896 1.072038 -3.521825 N -3.835735 0.402009 -1.531805 H -3.660897 -0.111570 -0.679060 C -5.172785 0.318351 -2.098867 H -5.084199 0.541989 -3.158150 H -5.543982 -0.710320 -2.015927 H -5.771152 0.994139 -1.540208 NMA-30water-NPT-pos-1_02323 FINAL SINGLE POINT ENERGY -248.232121655488 Magnitude (Debye) : 3.92102 C -1.336146 0.313002 -1.810157 H -1.335009 -0.585912 -1.241642 H -1.019123 1.126843 -1.104556 H -0.646861 0.414846 -2.604251 C -2.716808 0.644586 -2.358210 O -2.781449 1.071742 -3.525122 N -3.833374 0.402120 -1.537214 H -3.658854 -0.065634 -0.662319 C -5.169425 0.318799 -2.093617 H -5.102290 0.543312 -3.152337 H -5.554399 -0.695984 -2.012008 H -5.772582 1.003573 -1.528673 NMA-30water-NPT-pos-1_02324 FINAL SINGLE POINT ENERGY -248.232129398669 Magnitude (Debye) : 4.02458 C -1.343003 0.316815 -1.803383 H -1.329286 -0.546303 -1.236001 H -1.033306 1.143555 -1.135054 H -0.647117 0.412284 -2.607757 C -2.724620 0.637454 -2.357606 O -2.794379 1.071169 -3.527556 N -3.829282 0.402301 -1.543628 H -3.656553 -0.019250 -0.644180 C -5.165477 0.318977 -2.088309 H -5.121751 0.547925 -3.145142 H -5.565026 -0.683540 -2.006214 H -5.780347 1.017038 -1.517509 NMA-30water-NPT-pos-1_02325 FINAL SINGLE POINT ENERGY -248.232219302010 Magnitude (Debye) : 4.11824 C -1.350676 0.322903 -1.796540 H -1.321442 -0.524107 -1.221507 H -1.051141 1.157206 -1.167271 H -0.644386 0.402225 -2.615936 C -2.732436 0.630400 -2.356967 O -2.807652 1.070243 -3.529074 N -3.823667 0.402466 -1.550901 H -3.654201 0.027533 -0.625128 C -5.161394 0.319367 -2.082749 H -5.141783 0.555825 -3.137316 H -5.576001 -0.675009 -1.998119 H -5.790874 1.031083 -1.509116 NMA-30water-NPT-pos-1_02326 FINAL SINGLE POINT ENERGY -248.233294884369 Magnitude (Debye) : 4.19474 C -1.358987 0.331212 -1.790562 H -1.311642 -0.522392 -1.195627 H -1.070866 1.172110 -1.197361 H -0.642332 0.384453 -2.624832 C -2.740144 0.623624 -2.356618 O -2.821228 1.068906 -3.529665 N -3.816831 0.402488 -1.558731 H -3.652138 0.075160 -0.607098 C -5.157640 0.320340 -2.076793 H -5.161595 0.566709 -3.129471 H -5.587007 -0.671057 -1.987544 H -5.800690 1.042519 -1.505350 NMA-30water-NPT-pos-1_02327 FINAL SINGLE POINT ENERGY -248.233907922311 Magnitude (Debye) : 4.24839 C -1.367740 0.340841 -1.785797 H -1.300554 -0.534511 -1.162103 H -1.090508 1.192645 -1.221773 H -0.644155 0.359336 -2.630801 C -2.747566 0.617297 -2.356873 O -2.835057 1.067127 -3.529349 N -3.809153 0.402233 -1.566712 H -3.650652 0.124060 -0.592624 C -5.154599 0.322068 -2.070398 H -5.180426 0.579920 -3.121843 H -5.597121 -0.670809 -1.974613 H -5.807178 1.049252 -1.506913 NMA-30water-NPT-pos-1_02328 FINAL SINGLE POINT ENERGY -248.233118432419 Magnitude (Debye) : 4.27769 C -1.376701 0.350618 -1.782088 H -1.289485 -0.549250 -1.127768 H -1.108610 1.221175 -1.238648 H -0.651833 0.327948 -2.631360 C -2.754453 0.611563 -2.357994 O -2.849066 1.064892 -3.528183 N -3.801070 0.401586 -1.574401 H -3.649799 0.174238 -0.583778 C -5.152529 0.324539 -2.063620 H -5.197555 0.594468 -3.114258 H -5.604966 -0.672319 -1.959734 H -5.808896 1.050609 -1.513205 NMA-30water-NPT-pos-1_02329 FINAL SINGLE POINT ENERGY -248.231498722461 Magnitude (Debye) : 4.28541 C -1.385618 0.359736 -1.779009 H -1.280049 -0.556784 -1.098539 H -1.124747 1.256451 -1.248700 H -0.665862 0.291965 -2.625511 C -2.760497 0.606535 -2.360152 O -2.863166 1.062203 -3.526266 N -3.793044 0.400465 -1.581399 H -3.649348 0.225166 -0.581363 C -5.151514 0.327601 -2.056606 H -5.212321 0.609142 -3.106306 H -5.609100 -0.673383 -1.943509 H -5.805708 1.047413 -1.522402 NMA-30water-NPT-pos-1_02330 FINAL SINGLE POINT ENERGY -248.229690913395 Magnitude (Debye) : 4.27602 C -1.394268 0.367918 -1.776040 H -1.273809 -0.550903 -1.077879 H -1.139357 1.294030 -1.254711 H -0.685261 0.253390 -2.613806 C -2.765375 0.602294 -2.363404 O -2.877255 1.059083 -3.523749 N -3.785537 0.398820 -1.587397 H -3.648826 0.275903 -0.584568 C -5.151453 0.331019 -2.049559 H -5.224164 0.622684 -3.097636 H -5.608431 -0.672294 -1.926623 H -5.798792 1.041908 -1.531649 NMA-30water-NPT-pos-1_02331 FINAL SINGLE POINT ENERGY -248.228106609327 Magnitude (Debye) : 4.25326 C -1.402528 0.375271 -1.772701 H -1.272094 -0.529038 -1.066759 H -1.153117 1.328382 -1.260130 H -0.707763 0.214219 -2.598220 C -2.768812 0.598888 -2.367692 O -2.891240 1.055568 -3.520845 N -3.778974 0.396623 -1.592206 H -3.647646 0.325369 -0.591126 C -5.152089 0.334529 -2.042713 H -5.232693 0.633980 -3.088224 H -5.602527 -0.668306 -1.909732 H -5.790412 1.037391 -1.537483 NMA-30water-NPT-pos-1_02332 FINAL SINGLE POINT ENERGY -248.227046005847 Magnitude (Debye) : 4.21884 C -1.410393 0.382111 -1.768688 H -1.275889 -0.491951 -1.063790 H -1.166425 1.354941 -1.267878 H -0.730297 0.176177 -2.581708 C -2.770650 0.596329 -2.372863 O -2.905046 1.051717 -3.517831 N -3.773717 0.393865 -1.595747 H -3.645258 0.372651 -0.598014 C -5.153099 0.337913 -2.036275 H -5.237771 0.642219 -3.078499 H -5.591787 -0.661811 -1.893364 H -5.783170 1.037313 -1.536600 NMA-30water-NPT-pos-1_02333 FINAL SINGLE POINT ENERGY -248.226376269316 Magnitude (Debye) : 4.17207 C -1.417945 0.388877 -1.763997 H -1.285689 -0.443719 -1.065116 H -1.179183 1.371258 -1.279803 H -0.749794 0.140620 -2.567325 C -2.770893 0.594602 -2.378693 O -2.918625 1.047610 -3.515033 N -3.770034 0.390542 -1.597995 H -3.641316 0.417165 -0.602606 C -5.154223 0.341107 -2.030360 H -5.239573 0.646996 -3.069287 H -5.577434 -0.654229 -1.877847 H -5.778792 1.043866 -1.526954 NMA-30water-NPT-pos-1_02334 FINAL SINGLE POINT ENERGY -248.225224466001 Magnitude (Debye) : 4.11106 C -1.425288 0.396083 -1.759037 H -1.301343 -0.391728 -1.064236 H -1.190761 1.377463 -1.296545 H -0.764150 0.108676 -2.557066 C -2.769722 0.593671 -2.384911 O -2.931952 1.043348 -3.512798 N -3.768069 0.386670 -1.598919 H -3.635794 0.458592 -0.603804 C -5.155366 0.344265 -2.024934 H -5.238585 0.648323 -3.061585 H -5.561315 -0.647619 -1.863283 H -5.777109 1.056797 -1.508621 NMA-30water-NPT-pos-1_02335 FINAL SINGLE POINT ENERGY -248.223584116901 Magnitude (Debye) : 4.03467 C -1.432478 0.404194 -1.754615 H -1.322123 -0.345460 -1.052802 H -1.200018 1.376368 -1.317548 H -0.772833 0.081439 -2.551034 C -2.767464 0.593485 -2.391219 O -2.945013 1.039037 -3.511451 N -3.767822 0.382283 -1.598441 H -3.629033 0.496666 -0.602438 C -5.156598 0.347705 -2.019820 H -5.235521 0.646541 -3.056244 H -5.545517 -0.643986 -1.849609 H -5.776163 1.073459 -1.483769 NMA-30water-NPT-pos-1_02336 FINAL SINGLE POINT ENERGY -248.222990762502 Magnitude (Debye) : 3.94547 C -1.439476 0.413310 -1.751621 H -1.347298 -0.312401 -1.024072 H -1.205390 1.373186 -1.341197 H -0.776752 0.059948 -2.547463 C -2.764550 0.593979 -2.397295 O -2.957788 1.034780 -3.511263 N -3.769145 0.377447 -1.596476 H -3.621663 0.530997 -0.600652 C -5.158070 0.351748 -2.014770 H -5.231213 0.642175 -3.053654 H -5.531889 -0.644435 -1.836748 H -5.773311 1.090052 -1.455764 NMA-30water-NPT-pos-1_02337 FINAL SINGLE POINT ENERGY -248.223789314987 Magnitude (Debye) : 3.85022 C -1.446130 0.422856 -1.750482 H -1.376759 -0.292920 -0.978048 H -1.205138 1.374365 -1.365241 H -0.777562 0.044930 -2.543551 C -2.761460 0.595076 -2.402805 O -2.970249 1.030655 -3.512426 N -3.771756 0.372249 -1.592997 H -3.614422 0.561083 -0.600693 C -5.159918 0.356564 -2.009542 H -5.226485 0.635785 -3.053541 H -5.521676 -0.648566 -1.824767 H -5.766374 1.103043 -1.428074 NMA-30water-NPT-pos-1_02338 FINAL SINGLE POINT ENERGY -248.224520506221 Magnitude (Debye) : 3.75931 C -1.452235 0.431821 -1.750921 H -1.410623 -0.280405 -0.922356 H -1.197948 1.385103 -1.387755 H -0.776858 0.036515 -2.536574 C -2.758678 0.596693 -2.407418 O -2.982346 1.026707 -3.515029 N -3.775275 0.366776 -1.588094 H -3.607967 0.586471 -0.603846 C -5.162206 0.362101 -2.003955 H -5.222068 0.627891 -3.054952 H -5.515433 -0.654496 -1.813940 H -5.754261 1.110088 -1.403493 NMA-30water-NPT-pos-1_02339 FINAL SINGLE POINT ENERGY -248.224490755574 Magnitude (Debye) : 3.68436 C -1.457603 0.439445 -1.752199 H -1.448340 -0.266515 -0.867477 H -1.183721 1.406479 -1.408198 H -0.775622 0.034116 -2.524738 C -2.756650 0.598754 -2.410840 O -2.994012 1.022935 -3.519055 N -3.779272 0.361104 -1.581990 H -3.602730 0.606966 -0.609884 C -5.164888 0.368117 -1.997918 H -5.218559 0.618988 -3.056471 H -5.513195 -0.659541 -1.804663 H -5.737165 1.110435 -1.383691 NMA-30water-NPT-pos-1_02340 FINAL SINGLE POINT ENERGY -248.223865431604 Magnitude (Debye) : 3.63508 C -1.462094 0.445605 -1.753462 H -1.488489 -0.245075 -0.822265 H -1.163971 1.434708 -1.427585 H -0.773958 0.036414 -2.507599 C -2.755762 0.601205 -2.412868 O -3.005172 1.019301 -3.524385 N -3.783321 0.355287 -1.575029 H -3.598850 0.622759 -0.617073 C -5.167816 0.374240 -1.991445 H -5.216410 0.609605 -3.056593 H -5.514759 -0.661138 -1.797291 H -5.716550 1.105062 -1.368982 NMA-30water-NPT-pos-1_02341 FINAL SINGLE POINT ENERGY -248.223073297757 Magnitude (Debye) : 3.61629 C -1.465647 0.450705 -1.753960 H -1.529124 -0.212953 -0.792357 H -1.141366 1.463356 -1.447566 H -0.771105 0.041459 -2.486052 C -2.756340 0.604028 -2.413435 O -3.015758 1.015726 -3.530822 N -3.787062 0.349356 -1.567630 H -3.596224 0.634418 -0.622731 C -5.170765 0.380035 -1.984661 H -5.215948 0.600379 -3.054148 H -5.519921 -0.657594 -1.791992 H -5.695018 1.096611 -1.358248 NMA-30water-NPT-pos-1_02342 FINAL SINGLE POINT ENERGY -248.222854084024 Magnitude (Debye) : 3.62724 C -1.468304 0.455381 -1.753184 H -1.568170 -0.169700 -0.780068 H -1.118851 1.486329 -1.469420 H -0.765715 0.046879 -2.461953 C -2.758644 0.607243 -2.412648 O -3.025721 1.012116 -3.538108 N -3.790230 0.343333 -1.560203 H -3.594668 0.642660 -0.624241 C -5.173489 0.385078 -1.977776 H -5.217385 0.592083 -3.048629 H -5.528620 -0.648487 -1.788659 H -5.675914 1.088961 -1.349190 NMA-30water-NPT-pos-1_02343 FINAL SINGLE POINT ENERGY -248.223693711030 Magnitude (Debye) : 3.66227 C -1.470199 0.460295 -1.750964 H -1.603751 -0.117148 -0.784392 H -1.098934 1.499662 -1.493616 H -0.756463 0.050267 -2.437419 C -2.762864 0.610902 -2.410785 O -3.035031 1.008366 -3.545942 N -3.792668 0.337251 -1.553060 H -3.594146 0.647974 -0.620193 C -5.175784 0.389049 -1.971016 H -5.220819 0.585607 -3.040346 H -5.540998 -0.634729 -1.786882 H -5.662489 1.086175 -1.339151 NMA-30water-NPT-pos-1_02344 FINAL SINGLE POINT ENERGY -248.224920103741 Magnitude (Debye) : 3.71205 C -1.471476 0.466038 -1.747556 H -1.634537 -0.059251 -0.800639 H -1.083283 1.502097 -1.519852 H -0.742862 0.049687 -2.413955 C -2.769093 0.615070 -2.408252 O -3.043672 1.004381 -3.553991 N -3.794309 0.331168 -1.546361 H -3.594886 0.650323 -0.611042 C -5.177564 0.391845 -1.964499 H -5.226230 0.581902 -3.030343 H -5.557354 -0.618331 -1.785978 H -5.656730 1.090884 -1.326522 NMA-30water-NPT-pos-1_02345 FINAL SINGLE POINT ENERGY -248.224908246093 Magnitude (Debye) : 3.76612 C -1.472210 0.473078 -1.743704 H -1.660176 -0.001899 -0.820015 H -1.072493 1.495120 -1.547261 H -0.725906 0.044076 -2.391870 C -2.777302 0.619803 -2.405508 O -3.051638 1.000077 -3.561918 N -3.795161 0.325163 -1.540124 H -3.597302 0.649149 -0.598825 C -5.178898 0.393644 -1.958145 H -5.233468 0.581858 -3.020076 H -5.578011 -0.601846 -1.785090 H -5.658535 1.103020 -1.311874 NMA-30water-NPT-pos-1_02346 FINAL SINGLE POINT ENERGY -248.223452615568 Magnitude (Debye) : 3.81500 C -1.472377 0.481682 -1.740528 H -1.681508 0.048112 -0.830682 H -1.065952 1.482823 -1.574647 H -0.708031 0.033310 -2.370340 C -2.787335 0.625119 -2.402971 O -3.058931 0.995389 -3.569403 N -3.795300 0.319316 -1.534302 H -3.601742 0.643670 -0.586149 C -5.179983 0.394826 -1.951709 H -5.242250 0.586143 -3.010893 H -5.603042 -0.587555 -1.783372 H -5.665914 1.119985 -1.297766 NMA-30water-NPT-pos-1_02347 FINAL SINGLE POINT ENERGY -248.222792859951 Magnitude (Debye) : 3.85235 C -1.471966 0.491750 -1.739045 H -1.699769 0.085820 -0.822680 H -1.061868 1.471402 -1.600725 H -0.692396 0.017945 -2.348016 C -2.798903 0.630977 -2.400940 O -3.065561 0.990275 -3.576167 N -3.794860 0.313690 -1.528852 H -3.608250 0.633248 -0.575108 C -5.181063 0.395795 -1.944909 H -5.252146 0.595031 -3.003473 H -5.631930 -0.576619 -1.780200 H -5.675976 1.138033 -1.287402 NMA-30water-NPT-pos-1_02348 FINAL SINGLE POINT ENERGY -248.223858681658 Magnitude (Debye) : 3.87557 C -1.471159 0.502712 -1.739516 H -1.714756 0.111080 -0.794902 H -1.057748 1.467730 -1.624381 H -0.681951 -0.001140 -2.323712 C -2.811609 0.637274 -2.399535 O -3.071536 0.984708 -3.581992 N -3.794008 0.308318 -1.523795 H -3.616455 0.617625 -0.566611 C -5.182372 0.396834 -1.937550 H -5.262574 0.608275 -2.997491 H -5.663337 -0.568673 -1.775320 H -5.685914 1.153727 -1.283281 NMA-30water-NPT-pos-1_02349 FINAL SINGLE POINT ENERGY -248.225192422769 Magnitude (Debye) : 3.88731 C -1.470335 0.513798 -1.741342 H -1.724262 0.128086 -0.755751 H -1.051522 1.476681 -1.644977 H -0.678783 -0.022968 -2.296845 C -2.824981 0.643855 -2.398702 O -3.076868 0.978680 -3.586728 N -3.792948 0.303209 -1.519227 H -3.625598 0.597008 -0.560208 C -5.184104 0.398054 -1.929586 H -5.272837 0.625102 -2.991735 H -5.695194 -0.562126 -1.768846 H -5.693610 1.164810 -1.286481 NMA-30water-NPT-pos-1_02350 FINAL SINGLE POINT ENERGY -248.225850776603 Magnitude (Debye) : 3.89603 C -1.469858 0.524532 -1.743577 H -1.725685 0.142143 -0.716685 H -1.042804 1.498457 -1.662550 H -0.683834 -0.046559 -2.267612 C -2.838530 0.650541 -2.398272 O -3.081586 0.972202 -3.590306 N -3.791910 0.298352 -1.515308 H -3.634677 0.571964 -0.554382 C -5.186404 0.399430 -1.921119 H -5.282200 0.644328 -2.984629 H -5.725127 -0.554966 -1.761148 H -5.697923 1.170574 -1.296472 NMA-30water-NPT-pos-1_02351 FINAL SINGLE POINT ENERGY -248.225854695420 Magnitude (Debye) : 3.91302 C -1.469931 0.534940 -1.745389 H -1.717545 0.157470 -0.686887 H -1.033127 1.528337 -1.677688 H -0.696881 -0.071035 -2.236967 C -2.851794 0.657155 -2.398032 O -3.085738 0.965305 -3.592733 N -3.791150 0.293732 -1.512207 H -3.642654 0.543192 -0.547273 C -5.189355 0.400854 -1.912368 H -5.289992 0.664538 -2.974873 H -5.750993 -0.545594 -1.752695 H -5.698823 1.171971 -1.311192 NMA-30water-NPT-pos-1_02352 FINAL SINGLE POINT ENERGY -248.225648549332 Magnitude (Debye) : 3.94715 C -1.470634 0.545380 -1.746224 H -1.699879 0.176709 -0.671686 H -1.024921 1.559222 -1.691204 H -0.716711 -0.095713 -2.206474 C -2.864372 0.663544 -2.397785 O -3.089398 0.958044 -3.594074 N -3.790929 0.289338 -1.510033 H -3.648665 0.511254 -0.537671 C -5.192960 0.402173 -1.903626 H -5.295709 0.684302 -2.961959 H -5.771326 -0.533369 -1.743918 H -5.697352 1.171498 -1.327326 NMA-30water-NPT-pos-1_02353 FINAL SINGLE POINT ENERGY -248.225814293078 Magnitude (Debye) : 4.00027 C -1.471992 0.556291 -1.745830 H -1.674067 0.201081 -0.672625 H -1.020275 1.584564 -1.703898 H -0.741488 -0.120110 -2.178068 C -2.875937 0.669577 -2.397380 O -3.092654 0.950491 -3.594441 N -3.791495 0.285176 -1.508777 H -3.652166 0.476414 -0.525808 C -5.197136 0.403236 -1.895194 H -5.299077 0.702364 -2.946406 H -5.785590 -0.518813 -1.735116 H -5.695313 1.172659 -1.340887 NMA-30water-NPT-pos-1_02354 FINAL SINGLE POINT ENERGY -248.226493762500 Magnitude (Debye) : 4.06569 C -1.474012 0.568025 -1.744266 H -1.642560 0.230535 -0.687559 H -1.020234 1.600041 -1.716516 H -0.769248 -0.143760 -2.153743 C -2.886227 0.675148 -2.396690 O -3.095601 0.942731 -3.593960 N -3.793052 0.281255 -1.508296 H -3.652947 0.438721 -0.513461 C -5.201737 0.403970 -1.887301 H -5.300070 0.717783 -2.929674 H -5.794238 -0.503550 -1.726387 H -5.694515 1.178785 -1.348225 NMA-30water-NPT-pos-1_02355 FINAL SINGLE POINT ENERGY -248.227018097256 Magnitude (Debye) : 4.13043 C -1.476665 0.580772 -1.741923 H -1.608580 0.263785 -0.710488 H -1.024559 1.604186 -1.729805 H -0.798390 -0.165916 -2.135254 C -2.895043 0.680166 -2.395585 O -3.098319 0.934854 -3.592765 N -3.795733 0.277585 -1.508375 H -3.651049 0.398224 -0.503253 C -5.206609 0.404479 -1.880016 H -5.298903 0.729994 -2.913806 H -5.798574 -0.489971 -1.717605 H -5.695784 1.191420 -1.347217 NMA-30water-NPT-pos-1_02356 FINAL SINGLE POINT ENERGY -248.226544448894 Magnitude (Debye) : 4.18045 C -1.479907 0.594512 -1.739519 H -1.575634 0.298416 -0.731744 H -1.031701 1.598558 -1.744600 H -0.827962 -0.185335 -2.123851 C -2.902239 0.684541 -2.393892 O -3.100865 0.926949 -3.590985 N -3.799593 0.274164 -1.508800 H -3.646667 0.355148 -0.497611 C -5.211645 0.405073 -1.873228 H -5.295994 0.738773 -2.900842 H -5.800383 -0.480642 -1.708466 H -5.698412 1.209305 -1.337925 NMA-30water-NPT-pos-1_02357 FINAL SINGLE POINT ENERGY -248.225820751551 Magnitude (Debye) : 4.20648 C -1.483743 0.608976 -1.737919 H -1.546723 0.331567 -0.740229 H -1.038886 1.587663 -1.761875 H -0.857621 -0.200373 -2.120114 C -2.907724 0.688184 -2.391383 O -3.103265 0.919092 -3.588744 N -3.804602 0.270983 -1.509427 H -3.640068 0.309930 -0.497938 C -5.216798 0.406176 -1.866711 H -5.291908 0.744104 -2.892198 H -5.801335 -0.477462 -1.698644 H -5.700551 1.228852 -1.322241 NMA-30water-NPT-pos-1_02358 FINAL SINGLE POINT ENERGY -248.226590595355 Magnitude (Debye) : 4.20794 C -1.488280 0.623602 -1.737684 H -1.523564 0.361484 -0.728957 H -1.042512 1.578172 -1.782685 H -0.887379 -0.209342 -2.123869 C -2.911480 0.691014 -2.387807 O -3.105520 0.911349 -3.586152 N -3.810661 0.268037 -1.510215 H -3.631547 0.263131 -0.504228 C -5.222070 0.408144 -1.860227 H -5.287312 0.746009 -2.888206 H -5.802372 -0.480874 -1.687990 H -5.700175 1.245677 -1.302881 NMA-30water-NPT-pos-1_02359 FINAL SINGLE POINT ENERGY -248.229090047170 Magnitude (Debye) : 4.19312 C -1.493688 0.637656 -1.738663 H -1.506576 0.388708 -0.700129 H -1.039219 1.576662 -1.807962 H -0.917254 -0.210977 -2.134259 C -2.913573 0.692969 -2.382947 O -3.107616 0.903772 -3.583299 N -3.817624 0.265320 -1.511215 H -3.621410 0.215298 -0.515167 C -5.227497 0.411132 -1.853614 H -5.282932 0.744463 -2.888042 H -5.803424 -0.489545 -1.676677 H -5.695879 1.256074 -1.282455 NMA-30water-NPT-pos-1_02360 FINAL SINGLE POINT ENERGY -248.231872169503 Magnitude (Debye) : 4.17609 C -1.500034 0.650615 -1.740135 H -1.495550 0.415319 -0.663509 H -1.027581 1.586110 -1.838151 H -0.946959 -0.204835 -2.149991 C -2.914159 0.694028 -2.376698 O -3.109531 0.896396 -3.580240 N -3.825311 0.262837 -1.512524 H -3.610016 0.166876 -0.528681 C -5.233133 0.415062 -1.846816 H -5.279533 0.739430 -2.890023 H -5.803660 -0.500804 -1.665172 H -5.687269 1.257911 -1.262882 NMA-30water-NPT-pos-1_02361 FINAL SINGLE POINT ENERGY -248.233562073919 Magnitude (Debye) : 4.17082 C -1.507172 0.662494 -1.741320 H -1.490115 0.443283 -0.630388 H -1.009266 1.603892 -1.872796 H -0.975731 -0.191503 -2.169687 C -2.913490 0.694217 -2.369117 O -3.111252 0.889247 -3.576992 N -3.833529 0.260590 -1.514219 H -3.597875 0.118207 -0.542805 C -5.239021 0.419656 -1.839892 H -5.277893 0.731015 -2.892159 H -5.802075 -0.511562 -1.654073 H -5.675049 1.251022 -1.245068 NMA-30water-NPT-pos-1_02362 FINAL SINGLE POINT ENERGY -248.233638179976 Magnitude (Debye) : 4.18508 C -1.514786 0.673766 -1.741707 H -1.489808 0.473593 -0.609445 H -0.988387 1.623569 -1.910444 H -1.002365 -0.172556 -2.192127 C -2.911893 0.693614 -2.360439 O -3.112768 0.882340 -3.573533 N -3.842068 0.258571 -1.516287 H -3.585789 0.069656 -0.556532 C -5.245151 0.424500 -1.832999 H -5.278760 0.719607 -2.892701 H -5.798027 -0.519213 -1.643920 H -5.660943 1.237266 -1.228752 NMA-30water-NPT-pos-1_02363 FINAL SINGLE POINT ENERGY -248.232643221221 Magnitude (Debye) : 4.21732 C -1.522519 0.685046 -1.741118 H -1.494014 0.506247 -0.605495 H -0.969701 1.638485 -1.949021 H -1.025458 -0.150206 -2.216294 C -2.909744 0.692337 -2.351042 O -3.114076 0.875687 -3.569805 N -3.850690 0.256746 -1.518606 H -3.574918 0.021768 -0.570147 C -5.251448 0.429099 -1.826363 H -5.282790 0.705963 -2.890552 H -5.791536 -0.522245 -1.635034 H -5.647440 1.220248 -1.212538 NMA-30water-NPT-pos-1_02364 FINAL SINGLE POINT ENERGY -248.231431343892 Magnitude (Debye) : 4.25844 C -1.530059 0.696837 -1.739682 H -1.501928 0.540476 -0.619341 H -0.957145 1.644172 -1.986379 H -1.043779 -0.126729 -2.241202 C -2.907439 0.690523 -2.341379 O -3.115163 0.869299 -3.565727 N -3.859134 0.255052 -1.520968 H -3.566647 -0.024710 -0.584815 C -5.257769 0.432974 -1.820217 H -5.290502 0.691208 -2.885475 H -5.783342 -0.520508 -1.627438 H -5.637279 1.204439 -1.194332 NMA-30water-NPT-pos-1_02365 FINAL SINGLE POINT ENERGY -248.230150003127 Magnitude (Debye) : 4.29542 C -1.537162 0.709412 -1.737836 H -1.512510 0.574957 -0.647547 H -0.953147 1.639097 -2.020746 H -1.056631 -0.103872 -2.265613 C -2.905359 0.688315 -2.331915 O -3.116010 0.863190 -3.561211 N -3.867133 0.253415 -1.523152 H -3.562302 -0.068954 -0.601729 C -5.263951 0.435787 -1.814712 H -5.302225 0.676744 -2.878099 H -5.774812 -0.515214 -1.620819 H -5.632619 1.193603 -1.172407 NMA-30water-NPT-pos-1_02366 FINAL SINGLE POINT ENERGY -248.227858197981 Magnitude (Debye) : 4.31637 C -1.543663 0.722782 -1.736344 H -1.524499 0.607972 -0.682045 H -0.958399 1.624651 -2.051038 H -1.064015 -0.082577 -2.287860 C -2.903838 0.685843 -2.323064 O -3.116582 0.857375 -3.556173 N -3.874439 0.251768 -1.524977 H -3.562828 -0.110271 -0.621342 C -5.269860 0.437464 -1.809807 H -5.318092 0.664103 -2.869700 H -5.767712 -0.508665 -1.614564 H -5.634253 1.189152 -1.146710 NMA-30water-NPT-pos-1_02367 FINAL SINGLE POINT ENERGY -248.224070674893 Magnitude (Debye) : 4.31400 C -1.549498 0.736715 -1.736231 H -1.536536 0.637659 -0.710713 H -0.971767 1.604941 -2.077118 H -1.066534 -0.063150 -2.305936 C -2.903150 0.683213 -2.315164 O -3.116846 0.851870 -3.550564 N -3.880868 0.250069 -1.526344 H -3.568576 -0.148332 -0.642992 C -5.275437 0.438202 -1.805260 H -5.338036 0.654742 -2.861784 H -5.763846 -0.503621 -1.607895 H -5.641425 1.189664 -1.119392 NMA-30water-NPT-pos-1_02368 FINAL SINGLE POINT ENERGY -248.220626403975 Magnitude (Debye) : 4.28776 C -1.554725 0.750753 -1.738425 H -1.547398 0.662559 -0.721464 H -0.990369 1.586418 -2.099947 H -1.065093 -0.045690 -2.317848 C -2.903504 0.680502 -2.308467 O -3.116784 0.846694 -3.544387 N -3.886338 0.248319 -1.527241 H -3.579248 -0.183314 -0.664950 C -5.280712 0.438322 -1.800724 H -5.361798 0.649799 -2.855492 H -5.764566 -0.502365 -1.600121 H -5.652387 1.191962 -1.094005 NMA-30water-NPT-pos-1_02369 FINAL SINGLE POINT ENERGY -248.219412242405 Magnitude (Debye) : 4.24160 C -1.559503 0.764275 -1.743107 H -1.556192 0.682298 -0.710019 H -1.010163 1.576789 -2.121392 H -1.060570 -0.030437 -2.322023 C -2.905040 0.677762 -2.303141 O -3.116407 0.841864 -3.537712 N -3.890882 0.246543 -1.527716 H -3.594023 -0.215839 -0.684873 C -5.285806 0.438085 -1.795905 H -5.388906 0.649894 -2.851054 H -5.770316 -0.505763 -1.590914 H -5.665199 1.192738 -1.074068 NMA-30water-NPT-pos-1_02370 FINAL SINGLE POINT ENERGY -248.219875089440 Magnitude (Debye) : 4.18176 C -1.564003 0.776687 -1.749486 H -1.562351 0.697703 -0.683458 H -1.027509 1.582594 -2.143295 H -1.053587 -0.017828 -2.317613 C -2.907824 0.675022 -2.299274 O -3.115762 0.837396 -3.530678 N -3.894641 0.244775 -1.527825 H -3.611840 -0.246649 -0.700600 C -5.290919 0.437578 -1.790657 H -5.418645 0.655032 -2.847582 H -5.780458 -0.512883 -1.580475 H -5.678281 1.189687 -1.061978 NMA-30water-NPT-pos-1_02371 FINAL SINGLE POINT ENERGY -248.220768932154 Magnitude (Debye) : 4.11623 C -1.568245 0.787718 -1.756389 H -1.565578 0.710206 -0.654514 H -1.041287 1.606014 -2.165981 H -1.044446 -0.008290 -2.304603 C -2.911836 0.672294 -2.296881 O -3.114934 0.833308 -3.523484 N -3.897827 0.243018 -1.527566 H -3.631710 -0.276097 -0.711014 C -5.296299 0.436712 -1.785011 H -5.450049 0.664646 -2.843363 H -5.793525 -0.521453 -1.569478 H -5.690684 1.181999 -1.058491 NMA-30water-NPT-pos-1_02372 FINAL SINGLE POINT ENERGY -248.221442963380 Magnitude (Debye) : 4.05418 C -1.572032 0.797556 -1.762923 H -1.565860 0.721251 -0.634414 H -1.053596 1.643544 -2.187536 H -1.033197 -0.001977 -2.283739 C -2.916971 0.669578 -2.295897 O -3.114040 0.829623 -3.516379 N -3.900691 0.241220 -1.526850 H -3.652897 -0.303773 -0.716482 C -5.302184 0.435281 -1.779144 H -5.481943 0.677749 -2.836504 H -5.807730 -0.528821 -1.558840 H -5.702175 1.170450 -1.062596 NMA-30water-NPT-pos-1_02373 FINAL SINGLE POINT ENERGY -248.221809101860 Magnitude (Debye) : 4.00353 C -1.575071 0.806682 -1.768629 H -1.563452 0.732067 -0.629949 H -1.068150 1.688017 -2.204780 H -1.019787 0.001401 -2.256344 C -2.923029 0.666858 -2.296175 O -3.113205 0.826369 -3.509639 N -3.903488 0.239277 -1.525515 H -3.674832 -0.328536 -0.718584 C -5.308737 0.433029 -1.773329 H -5.513053 0.693127 -2.825618 H -5.821447 -0.532881 -1.549466 H -5.713208 1.157246 -1.071644 NMA-30water-NPT-pos-1_02374 FINAL SINGLE POINT ENERGY -248.222218849922 Magnitude (Debye) : 3.96820 C -1.577120 0.815601 -1.773383 H -1.558807 0.743643 -0.643217 H -1.088133 1.731797 -2.214840 H -1.004251 0.002616 -2.224100 C -2.929728 0.664096 -2.297471 O -3.112553 0.823583 -3.503545 N -3.906455 0.237074 -1.523386 H -3.696901 -0.348970 -0.719297 C -5.315992 0.429722 -1.767859 H -5.542136 0.709538 -2.810304 H -5.833547 -0.532645 -1.542045 H -5.724739 1.145542 -1.081815 NMA-30water-NPT-pos-1_02375 FINAL SINGLE POINT ENERGY -248.222930546119 Magnitude (Debye) : 3.94694 C -1.578070 0.824673 -1.777305 H -1.552494 0.756754 -0.671808 H -1.115118 1.768854 -2.216080 H -0.986867 0.002889 -2.188885 C -2.936726 0.661228 -2.299451 O -3.112185 0.821298 -3.498364 N -3.909789 0.234529 -1.520337 H -3.718279 -0.363991 -0.720122 C -5.323862 0.425224 -1.762957 H -5.568115 0.725888 -2.791330 H -5.843571 -0.528472 -1.536923 H -5.737752 1.138465 -1.089109 NMA-30water-NPT-pos-1_02376 FINAL SINGLE POINT ENERGY -248.223245589543 Magnitude (Debye) : 3.93441 C -1.577943 0.834057 -1.780757 H -1.545135 0.771922 -0.708772 H -1.148923 1.795593 -2.208363 H -0.968202 0.003752 -2.152687 C -2.943666 0.658175 -2.301726 O -3.112184 0.819544 -3.494339 N -3.913646 0.231626 -1.516343 H -3.737905 -0.373310 -0.721505 C -5.332189 0.419595 -1.758680 H -5.590192 0.741364 -2.770522 H -5.851809 -0.522028 -1.534049 H -5.752570 1.137754 -1.090694 NMA-30water-NPT-pos-1_02377 FINAL SINGLE POINT ENERGY -248.222308459394 Magnitude (Debye) : 3.92426 C -1.576892 0.843706 -1.784327 H -1.537340 0.789370 -0.743025 H -1.187826 1.811180 -2.193052 H -0.949019 0.006815 -2.117567 C -2.950222 0.654849 -2.303905 O -3.112622 0.818340 -3.491668 N -3.918146 0.228431 -1.511498 H -3.754600 -0.377598 -0.722687 C -5.340827 0.413151 -1.754877 H -5.607903 0.755492 -2.750375 H -5.859219 -0.515967 -1.533011 H -5.768364 1.142768 -1.085895 NMA-30water-NPT-pos-1_02378 FINAL SINGLE POINT ENERGY -248.220683088876 Magnitude (Debye) : 3.91256 C -1.575182 0.853362 -1.788620 H -1.529710 0.809059 -0.762160 H -1.228874 1.817785 -2.172920 H -0.930089 0.013485 -2.085565 C -2.956136 0.651168 -2.305650 O -3.113564 0.817691 -3.490488 N -3.923372 0.225075 -1.506002 H -3.767242 -0.378298 -0.721976 C -5.349678 0.406395 -1.751247 H -5.621075 0.768070 -2.733420 H -5.867142 -0.513273 -1.533191 H -5.783327 1.150681 -1.076060 NMA-30water-NPT-pos-1_02379 FINAL SINGLE POINT ENERGY -248.219980097720 Magnitude (Debye) : 3.89935 C -1.573163 0.862554 -1.793780 H -1.522986 0.830873 -0.758874 H -1.268311 1.820610 -2.151860 H -0.912002 0.024731 -2.058515 C -2.961241 0.647073 -2.306737 O -3.115071 0.817584 -3.490848 N -3.929372 0.221711 -1.500106 H -3.774961 -0.377078 -0.717465 C -5.358704 0.399857 -1.747462 H -5.629706 0.778966 -2.721526 H -5.876777 -0.516295 -1.534034 H -5.795433 1.157693 -1.063554 NMA-30water-NPT-pos-1_02380 FINAL SINGLE POINT ENERGY -248.220200306840 Magnitude (Debye) : 3.88757 C -1.571197 0.870681 -1.799133 H -1.518234 0.854664 -0.736199 H -1.302362 1.826865 -2.134102 H -0.895033 0.040923 -2.037843 C -2.965477 0.642531 -2.307087 O -3.117200 0.817991 -3.492693 N -3.936152 0.218457 -1.494043 H -3.777337 -0.375069 -0.707990 C -5.367936 0.393925 -1.743282 H -5.633836 0.787888 -2.715378 H -5.888607 -0.525770 -1.535341 H -5.803177 1.160331 -1.050689 NMA-30water-NPT-pos-1_02381 FINAL SINGLE POINT ENERGY -248.220826870678 Magnitude (Debye) : 3.88262 C -1.569583 0.877300 -1.803519 H -1.516630 0.879953 -0.704854 H -1.328389 1.842684 -2.122859 H -0.879056 0.061758 -2.024480 C -2.968865 0.637547 -2.306777 O -3.119993 0.818865 -3.495861 N -3.943664 0.215354 -1.487958 H -3.774526 -0.372320 -0.693867 C -5.377455 0.388752 -1.738599 H -5.633492 0.794262 -2.714347 H -5.902106 -0.540449 -1.537384 H -5.805969 1.156282 -1.039076 NMA-30water-NPT-pos-1_02382 FINAL SINGLE POINT ENERGY -248.221700019203 Magnitude (Debye) : 3.89028 C -1.568517 0.882461 -1.805934 H -1.519010 0.905789 -0.676459 H -1.345777 1.869158 -2.119076 H -0.863518 0.086291 -2.018903 C -2.971492 0.632160 -2.306013 O -3.123472 0.820143 -3.500086 N -3.951783 0.212364 -1.481900 H -3.767259 -0.367835 -0.676898 C -5.387336 0.384260 -1.733445 H -5.628736 0.797326 -2.716804 H -5.915950 -0.557589 -1.540758 H -5.804223 1.144763 -1.029328 NMA-30water-NPT-pos-1_02383 FINAL SINGLE POINT ENERGY -248.222632831606 Magnitude (Debye) : 3.91376 C -1.568099 0.886750 -1.805847 H -1.525629 0.930944 -0.659447 H -1.355706 1.901371 -2.121468 H -0.847583 0.113161 -2.021205 C -2.973478 0.626445 -2.305080 O -3.127621 0.821747 -3.505018 N -3.960299 0.209416 -1.475860 H -3.756684 -0.360200 -0.659611 C -5.397569 0.380194 -1.727969 H -5.619777 0.796368 -2.720673 H -5.928547 -0.574007 -1.546096 H -5.799271 1.126617 -1.020954 NMA-30water-NPT-pos-1_02384 FINAL SINGLE POINT ENERGY -248.223590844864 Magnitude (Debye) : 3.95100 C -1.568383 0.890976 -1.803157 H -1.536164 0.954195 -0.658066 H -1.360112 1.931563 -2.127721 H -0.830539 0.141033 -2.031089 C -2.974957 0.620494 -2.304280 O -3.132381 0.823586 -3.510252 N -3.968924 0.206449 -1.469831 H -3.744117 -0.348307 -0.644263 C -5.407999 0.376200 -1.722398 H -5.607060 0.791001 -2.723994 H -5.938557 -0.587090 -1.553810 H -5.793182 1.104171 -1.012400 NMA-30water-NPT-pos-1_02385 FINAL SINGLE POINT ENERGY -248.224905879006 Magnitude (Debye) : 3.99357 C -1.569380 0.895808 -1.798107 H -1.549827 0.974538 -0.672423 H -1.360883 1.952842 -2.135628 H -0.812331 0.169086 -2.047800 C -2.976069 0.614417 -2.303897 O -3.137660 0.825559 -3.515365 N -3.977322 0.203453 -1.463861 H -3.730799 -0.331835 -0.632093 C -5.418329 0.371903 -1.716996 H -5.591319 0.781361 -2.725354 H -5.945242 -0.595440 -1.563969 H -5.788415 1.080739 -1.001404 NMA-30water-NPT-pos-1_02386 FINAL SINGLE POINT ENERGY -248.226179649977 Magnitude (Debye) : 4.02911 C -1.571050 0.901592 -1.791268 H -1.565504 0.991339 -0.698426 H -1.359566 1.961066 -2.143604 H -0.793932 0.197258 -2.070034 C -2.976962 0.608335 -2.304165 O -3.143351 0.827562 -3.519961 N -3.985162 0.200469 -1.458075 H -3.717698 -0.311370 -0.622992 C -5.428176 0.367008 -1.711979 H -5.573569 0.768200 -2.724140 H -5.948619 -0.599152 -1.576283 H -5.787250 1.059600 -0.985844 NMA-30water-NPT-pos-1_02387 FINAL SINGLE POINT ENERGY -248.226376398646 Magnitude (Debye) : 4.04573 C -1.573304 0.908335 -1.783557 H -1.581956 1.004470 -0.727632 H -1.357333 1.955282 -2.150813 H -0.777248 0.226013 -2.095922 C -2.977789 0.602376 -2.305267 O -3.149354 0.829501 -3.523708 N -3.992159 0.197579 -1.452666 H -3.705408 -0.288232 -0.615626 C -5.437172 0.361406 -1.707422 H -5.555038 0.752851 -2.720613 H -5.949462 -0.599774 -1.590159 H -5.791114 1.042698 -0.964976 NMA-30water-NPT-pos-1_02388 FINAL SINGLE POINT ENERGY -248.225070315624 Magnitude (Debye) : 4.03615 C -1.576046 0.915754 -1.776161 H -1.598056 1.014325 -0.748235 H -1.354986 1.937690 -2.157204 H -0.764566 0.255779 -2.123172 C -2.978714 0.596677 -2.307329 O -3.155596 0.831292 -3.526373 N -3.998113 0.194885 -1.447865 H -3.694198 -0.264051 -0.607946 C -5.445041 0.355223 -1.703197 H -5.537062 0.737067 -2.715778 H -5.949136 -0.599954 -1.604819 H -5.800191 1.029862 -0.940282 NMA-30water-NPT-pos-1_02389 FINAL SINGLE POINT ENERGY -248.223730246450 Magnitude (Debye) : 4.00058 C -1.579224 0.923365 -1.770167 H -1.612958 1.021461 -0.749470 H -1.352912 1.913453 -2.163518 H -0.757813 0.286374 -2.149359 C -2.979902 0.591373 -2.310416 O -3.162046 0.832877 -3.527831 N -4.002914 0.192464 -1.443880 H -3.684204 -0.240222 -0.598060 C -5.451641 0.348748 -1.699024 H -5.520959 0.722737 -2.711014 H -5.949220 -0.602707 -1.619453 H -5.813604 1.019180 -0.915141 NMA-30water-NPT-pos-1_02390 FINAL SINGLE POINT ENERGY -248.223389774316 Magnitude (Debye) : 3.94528 C -1.582900 0.930617 -1.765950 H -1.625940 1.025907 -0.728706 H -1.351083 1.890034 -2.171135 H -0.757963 0.316687 -2.172282 C -2.981505 0.586594 -2.314507 O -3.168702 0.834219 -3.528063 N -4.006515 0.190344 -1.440832 H -3.675723 -0.217466 -0.585141 C -5.456957 0.342272 -1.694605 H -5.507903 0.711515 -2.707505 H -5.950923 -0.610341 -1.633391 H -5.829954 1.008137 -0.893556 NMA-30water-NPT-pos-1_02391 FINAL SINGLE POINT ENERGY -248.223179458789 Magnitude (Debye) : 3.87928 C -1.587260 0.937046 -1.762989 H -1.636136 1.026996 -0.693764 H -1.349269 1.875375 -2.181512 H -0.764737 0.344695 -2.190315 C -2.983635 0.582447 -2.319483 O -3.175582 0.835305 -3.527141 N -4.008899 0.188500 -1.438715 H -3.669368 -0.195743 -0.569853 C -5.461071 0.335948 -1.689752 H -5.498837 0.704482 -2.705661 H -5.954544 -0.623457 -1.646196 H -5.847830 0.994656 -0.878845 NMA-30water-NPT-pos-1_02392 FINAL SINGLE POINT ENERGY -248.222756203315 Magnitude (Debye) : 3.81230 C -1.592541 0.942445 -1.760395 H -1.642643 1.024032 -0.657175 H -1.347607 1.874742 -2.195052 H -0.776672 0.367827 -2.202639 C -2.986346 0.579017 -2.325106 O -3.182698 0.836141 -3.525194 N -4.010055 0.186870 -1.437419 H -3.665962 -0.174544 -0.554027 C -5.464105 0.329730 -1.684463 H -5.494422 0.701976 -2.704841 H -5.959287 -0.640668 -1.657642 H -5.866112 0.977670 -0.872839 NMA-30water-NPT-pos-1_02393 FINAL SINGLE POINT ENERGY -248.222698131107 Magnitude (Debye) : 3.75349 C -1.598905 0.946982 -1.757503 H -1.644850 1.016849 -0.629763 H -1.347127 1.888149 -2.210087 H -0.791534 0.383551 -2.209257 C -2.989620 0.576359 -2.331024 O -3.190044 0.836746 -3.522392 N -4.009972 0.185390 -1.436783 H -3.666195 -0.153334 -0.539802 C -5.466153 0.323410 -1.678925 H -5.494998 0.703644 -2.703545 H -5.963579 -0.659257 -1.667625 H -5.884121 0.957299 -0.875552 NMA-30water-NPT-pos-1_02394 FINAL SINGLE POINT ENERGY -248.223406632039 Magnitude (Debye) : 3.70993 C -1.606377 0.951111 -1.754081 H -1.642626 1.005865 -0.618073 H -1.349568 1.910826 -2.223155 H -0.807025 0.390009 -2.210722 C -2.993386 0.574500 -2.336797 O -3.197597 0.837147 -3.518935 N -4.008668 0.184018 -1.436658 H -3.670304 -0.131887 -0.528748 C -5.467237 0.316696 -1.673473 H -5.500587 0.708664 -2.699978 H -5.965651 -0.676298 -1.676097 H -5.901718 0.934826 -0.885189 NMA-30water-NPT-pos-1_02395 FINAL SINGLE POINT ENERGY -248.224993827418 Magnitude (Debye) : 3.68556 C -1.614857 0.955315 -1.750269 H -1.636319 0.991899 -0.624104 H -1.356581 1.936068 -2.230421 H -0.821549 0.386549 -2.207736 C -2.997545 0.573445 -2.341941 O -3.205333 0.837381 -3.515059 N -4.006216 0.182738 -1.436960 H -3.677894 -0.110390 -0.521310 C -5.467303 0.309297 -1.668521 H -5.510896 0.716026 -2.692692 H -5.964067 -0.689615 -1.683052 H -5.919311 0.912440 -0.898471 NMA-30water-NPT-pos-1_02396 FINAL SINGLE POINT ENERGY -248.227139372266 Magnitude (Debye) : 3.68125 C -1.624145 0.959903 -1.746501 H -1.626692 0.975977 -0.645420 H -1.369085 1.957811 -2.228961 H -0.834738 0.373968 -2.200829 C -3.001995 0.573183 -2.345982 O -3.213237 0.837492 -3.511022 N -4.002759 0.181560 -1.437680 H -3.687961 -0.089374 -0.516680 C -5.466252 0.300997 -1.664466 H -5.525365 0.724765 -2.681059 H -5.958039 -0.698324 -1.688553 H -5.937604 0.892639 -0.911432 NMA-30water-NPT-pos-1_02397 FINAL SINGLE POINT ENERGY -248.228997786800 Magnitude (Debye) : 3.69593 C -1.633989 0.964939 -1.743468 H -1.614763 0.959140 -0.675122 H -1.387067 1.971924 -2.217369 H -0.847425 0.354371 -2.190350 C -3.006655 0.573694 -2.348509 O -3.221320 0.837533 -3.507099 N -3.998513 0.180509 -1.438868 H -3.699108 -0.069524 -0.513105 C -5.464019 0.291737 -1.661576 H -5.543238 0.734132 -2.665494 H -5.947567 -0.702996 -1.692741 H -5.957012 0.877273 -0.920689 NMA-30water-NPT-pos-1_02398 FINAL SINGLE POINT ENERGY -248.229957781963 Magnitude (Debye) : 3.72782 C -1.644151 0.970262 -1.742036 H -1.601574 0.942169 -0.702516 H -1.409632 1.976725 -2.195897 H -0.861116 0.330695 -2.176726 C -3.011483 0.574962 -2.349237 O -3.229619 0.837564 -3.503563 N -3.993752 0.179602 -1.440585 H -3.709904 -0.051416 -0.508647 C -5.460651 0.281672 -1.659903 H -5.563662 0.743657 -2.647387 H -5.933434 -0.705558 -1.695840 H -5.976939 0.866636 -0.924637 NMA-30water-NPT-pos-1_02399 FINAL SINGLE POINT ENERGY -248.230602014766 Magnitude (Debye) : 3.77490 C -1.654477 0.975528 -1.742955 H -1.587974 0.925362 -0.716404 H -1.435108 1.973297 -2.166416 H -0.877263 0.306087 -2.160749 C -3.016475 0.576978 -2.348037 O -3.238189 0.837641 -3.500645 N -3.988773 0.178838 -1.442825 H -3.719254 -0.035304 -0.502156 C -5.456333 0.271161 -1.659281 H -5.585754 0.753095 -2.628744 H -5.917033 -0.708885 -1.698133 H -5.995511 0.859248 -0.923742 NMA-30water-NPT-pos-1_02400 FINAL SINGLE POINT ENERGY -248.231308799890 Magnitude (Debye) : 3.83439 C -1.664906 0.980213 -1.746328 H -1.574833 0.908712 -0.711360 H -1.461168 1.965709 -2.132221 H -0.896713 0.283368 -2.143685 C -3.021651 0.579744 -2.344948 O -3.247082 0.837811 -3.498498 N -3.983851 0.178187 -1.445466 H -3.726588 -0.021057 -0.493945 C -5.451336 0.260661 -1.659427 H -5.608625 0.762247 -2.611628 H -5.899980 -0.716028 -1.699927 H -6.010054 0.852514 -0.919766 NMA-30water-NPT-pos-1_02401 FINAL SINGLE POINT ENERGY -248.230991876570 Magnitude (Debye) : 3.90303 C -1.675411 0.983616 -1.751348 H -1.563559 0.892477 -0.691443 H -1.485104 1.960581 -2.097438 H -0.919429 0.264645 -2.127169 C -3.027037 0.583270 -2.340168 O -3.256314 0.838107 -3.497160 N -3.979211 0.177597 -1.448268 H -3.731792 -0.008288 -0.485673 C -5.445939 0.250572 -1.660067 H -5.631330 0.770711 -2.597557 H -5.883549 -0.729114 -1.701509 H -6.017938 0.843713 -0.914624 NMA-30water-NPT-pos-1_02402 FINAL SINGLE POINT ENERGY -248.229572621356 Magnitude (Debye) : 3.97898 C -1.685945 0.985039 -1.756699 H -1.556112 0.877410 -0.666536 H -1.504411 1.964849 -2.065804 H -0.944430 0.251092 -2.113045 C -3.032647 0.587575 -2.334025 O -3.265854 0.838535 -3.496546 N -3.975023 0.177005 -1.450929 H -3.734976 0.003415 -0.479499 C -5.440387 0.241114 -1.661022 H -5.652822 0.777720 -2.587152 H -5.868208 -0.748372 -1.703107 H -6.017272 0.830761 -0.909590 NMA-30water-NPT-pos-1_02403 FINAL SINGLE POINT ENERGY -248.228374844175 Magnitude (Debye) : 4.06286 C -1.696421 0.984167 -1.761204 H -1.554382 0.864397 -0.646293 H -1.517624 1.981650 -2.039216 H -0.969880 0.242864 -2.103212 C -3.038483 0.592682 -2.326951 O -3.275630 0.839090 -3.496470 N -3.971409 0.176350 -1.453169 H -3.736256 0.014314 -0.477062 C -5.434863 0.232278 -1.662236 H -5.671962 0.782179 -2.580153 H -5.853541 -0.771933 -1.704887 H -6.007289 0.812615 -0.904947 NMA-30water-NPT-pos-1_02404 FINAL SINGLE POINT ENERGY -248.227776119147 Magnitude (Debye) : 4.15500 C -1.706713 0.981321 -1.764121 H -1.559655 0.854076 -0.637077 H -1.524747 2.007617 -2.017375 H -0.993346 0.239186 -2.099478 C -3.044540 0.598623 -2.319453 O -3.285548 0.839754 -3.496689 N -3.968470 0.175583 -1.454788 H -3.735638 0.024446 -0.478762 C -5.429471 0.223859 -1.663765 H -5.687631 0.782919 -2.575748 H -5.838624 -0.796581 -1.706981 H -5.988493 0.789411 -0.899920 NMA-30water-NPT-pos-1_02405 FINAL SINGLE POINT ENERGY -248.227686334745 Magnitude (Debye) : 4.25191 C -1.716676 0.977289 -1.765124 H -1.572411 0.846656 -0.641476 H -1.526856 2.034822 -1.998905 H -1.012306 0.238753 -2.103338 C -3.050815 0.605430 -2.312070 O -3.295513 0.840511 -3.496949 N -3.966288 0.174665 -1.455700 H -3.732994 0.033649 -0.483547 C -5.424221 0.215539 -1.665734 H -5.698899 0.779033 -2.573010 H -5.822549 -0.818935 -1.709520 H -5.962599 0.762377 -0.892807 NMA-30water-NPT-pos-1_02406 FINAL SINGLE POINT ENERGY -248.228229794007 Magnitude (Debye) : 4.34457 C -1.726168 0.972921 -1.764220 H -1.592302 0.841848 -0.658493 H -1.525381 2.055038 -1.982607 H -1.024918 0.240430 -2.115685 C -3.057318 0.613118 -2.305338 O -3.305449 0.841356 -3.497028 N -3.964935 0.173568 -1.455924 H -3.728138 0.041643 -0.489229 C -5.419046 0.206974 -1.668290 H -5.705203 0.770169 -2.571249 H -5.804829 -0.836466 -1.712646 H -5.932219 0.733500 -0.881369 NMA-30water-NPT-pos-1_02407 FINAL SINGLE POINT ENERGY -248.229470261888 Magnitude (Debye) : 4.41974 C -1.735048 0.968851 -1.761742 H -1.618180 0.838810 -0.683614 H -1.521622 2.062573 -1.967937 H -1.030744 0.243977 -2.136461 C -3.064084 0.621675 -2.299755 O -3.315320 0.842301 -3.496767 N -3.964459 0.172277 -1.455550 H -3.720974 0.048138 -0.493299 C -5.413860 0.197883 -1.671525 H -5.706479 0.756683 -2.570225 H -5.785600 -0.848089 -1.716518 H -5.900230 0.704852 -0.863670 NMA-30water-NPT-pos-1_02408 FINAL SINGLE POINT ENERGY -248.230842478200 Magnitude (Debye) : 4.46305 C -1.743172 0.965398 -1.758368 H -1.648202 0.836098 -0.708970 H -1.516550 2.055199 -1.954941 H -1.031022 0.250282 -2.164440 C -3.071165 0.631051 -2.295734 O -3.325132 0.843382 -3.496091 N -3.964863 0.170780 -1.454670 H -3.711709 0.052957 -0.494026 C -5.408624 0.188132 -1.675380 H -5.703184 0.739659 -2.570196 H -5.765626 -0.854383 -1.721295 H -5.868968 0.677769 -0.839241 NMA-30water-NPT-pos-1_02409 FINAL SINGLE POINT ENERGY -248.231775497508 Magnitude (Debye) : 4.46479 C -1.750406 0.962584 -1.755010 H -1.680171 0.831800 -0.724775 H -1.510695 2.034212 -1.944047 H -1.028236 0.260863 -2.197298 C -3.078620 0.641148 -2.293554 O -3.334924 0.844651 -3.495003 N -3.966068 0.169074 -1.453319 H -3.701007 0.056094 -0.491281 C -5.403369 0.177773 -1.679574 H -5.696203 0.720747 -2.571806 H -5.746179 -0.857494 -1.727113 H -5.839754 0.652374 -0.809926 NMA-30water-NPT-pos-1_02410 FINAL SINGLE POINT ENERGY -248.232323586016 Magnitude (Debye) : 4.42276 C -1.756648 0.960164 -1.752451 H -1.712097 0.824066 -0.723479 H -1.504039 2.004282 -1.935870 H -1.025256 0.276968 -2.232012 C -3.086485 0.651816 -2.293304 O -3.344745 0.846176 -3.493574 N -3.967890 0.167166 -1.451475 H -3.689950 0.057696 -0.486534 C -5.398163 0.167009 -1.683644 H -5.686632 0.701851 -2.575775 H -5.728772 -0.860655 -1.734076 H -5.813100 0.627820 -0.779623 NMA-30water-NPT-pos-1_02411 FINAL SINGLE POINT ENERGY -248.232168535435 Magnitude (Debye) : 4.34405 C -1.761868 0.957649 -1.750887 H -1.742505 0.811927 -0.704857 H -1.495931 1.972953 -1.931008 H -1.024491 0.298801 -2.265454 C -3.094752 0.662857 -2.294851 O -3.354631 0.848029 -3.491919 N -3.970042 0.165078 -1.449099 H -3.679798 0.057983 -0.482036 C -5.393063 0.156093 -1.687081 H -5.675508 0.684682 -2.582458 H -5.714766 -0.867235 -1.742244 H -5.789299 0.603006 -0.753007 NMA-30water-NPT-pos-1_02412 FINAL SINGLE POINT ENERGY -248.230898313422 Magnitude (Debye) : 4.24327 C -1.766158 0.954435 -1.749863 H -1.770135 0.795649 -0.676486 H -1.485311 1.949001 -1.929765 H -1.027320 0.325193 -2.295016 C -3.103355 0.674039 -2.297857 O -3.364602 0.850285 -3.490195 N -3.972181 0.162850 -1.446200 H -3.671652 0.057159 -0.479727 C -5.388110 0.145203 -1.689490 H -5.663587 0.670350 -2.591419 H -5.704951 -0.879449 -1.751628 H -5.768921 0.577209 -0.734099 NMA-30water-NPT-pos-1_02413 FINAL SINGLE POINT ENERGY -248.229202152280 Magnitude (Debye) : 4.13895 C -1.769708 0.950111 -1.748683 H -1.793612 0.776337 -0.648884 H -1.471506 1.939014 -1.931707 H -1.033860 0.353725 -2.319087 C -3.112178 0.685116 -2.301823 O -3.374668 0.853013 -3.488594 N -3.973971 0.160539 -1.442883 H -3.666168 0.055365 -0.480431 C -5.383358 0.134352 -1.690696 H -5.651281 0.659148 -2.601284 H -5.699263 -0.897364 -1.762177 H -5.752981 0.550395 -0.725293 NMA-30water-NPT-pos-1_02414 FINAL SINGLE POINT ENERGY -248.227821561318 Magnitude (Debye) : 4.04868 C -1.772713 0.944778 -1.746815 H -1.811545 0.755326 -0.630811 H -1.455302 1.943892 -1.935273 H -1.043038 0.381184 -2.337254 C -3.121069 0.695847 -2.306161 O -3.384841 0.856280 -3.487333 N -3.975130 0.158214 -1.439348 H -3.663414 0.052653 -0.483532 C -5.378875 0.123379 -1.690776 H -5.638746 0.650659 -2.610026 H -5.696815 -0.918871 -1.773757 H -5.742894 0.523242 -0.726918 NMA-30water-NPT-pos-1_02415 FINAL SINGLE POINT ENERGY -248.226682879566 Magnitude (Debye) : 3.98513 C -1.775298 0.939041 -1.744040 H -1.822813 0.733790 -0.627356 H -1.439123 1.958749 -1.937988 H -1.052959 0.404183 -2.350181 C -3.129858 0.706016 -2.310278 O -3.395136 0.860142 -3.486627 N -3.975473 0.155949 -1.435873 H -3.662884 0.048995 -0.487167 C -5.374734 0.112004 -1.690026 H -5.626065 0.644072 -2.615539 H -5.696239 -0.940661 -1.786164 H -5.740344 0.497042 -0.737196 NMA-30water-NPT-pos-1_02416 FINAL SINGLE POINT ENERGY -248.226005528548 Magnitude (Debye) : 3.95418 C -1.777537 0.933708 -1.740450 H -1.826783 0.712534 -0.639632 H -1.426022 1.976257 -1.937266 H -1.061543 0.419853 -2.359173 C -3.138385 0.715438 -2.313658 O -3.405581 0.864652 -3.486677 N -3.974933 0.153813 -1.432747 H -3.663727 0.044324 -0.488938 C -5.370998 0.099930 -1.688885 H -5.613434 0.638551 -2.616274 H -5.696118 -0.959503 -1.799160 H -5.747077 0.473456 -0.752633 NMA-30water-NPT-pos-1_02417 FINAL SINGLE POINT ENERGY -248.226330190881 Magnitude (Debye) : 3.95537 C -1.779475 0.929486 -1.736431 H -1.823403 0.691779 -0.664809 H -1.418527 1.989914 -1.931139 H -1.067320 0.426452 -2.365525 C -3.146522 0.723970 -2.315925 O -3.416221 0.869856 -3.487636 N -3.973554 0.151864 -1.430186 H -3.665106 0.038612 -0.487001 C -5.367717 0.086921 -1.687821 H -5.601257 0.633523 -2.611683 H -5.695320 -0.973214 -1.812525 H -5.764507 0.454088 -0.769058 NMA-30water-NPT-pos-1_02418 FINAL SINGLE POINT ENERGY -248.227679786926 Magnitude (Debye) : 3.98364 C -1.781112 0.926850 -1.732679 H -1.813192 0.670921 -0.696187 H -1.418069 1.995506 -1.918555 H -1.070029 0.423712 -2.369942 C -3.154172 0.731510 -2.316875 O -3.427097 0.875792 -3.489580 N -3.971453 0.150137 -1.428259 H -3.666538 0.031959 -0.481044 C -5.364943 0.072886 -1.687160 H -5.590138 0.628841 -2.602377 H -5.693163 -0.981149 -1.826093 H -5.793071 0.439855 -0.783296 NMA-30water-NPT-pos-1_02419 FINAL SINGLE POINT ENERGY -248.229548577558 Magnitude (Debye) : 4.03147 C -1.782402 0.926027 -1.730118 H -1.797093 0.648402 -0.724138 H -1.424853 1.991422 -1.899380 H -1.070674 0.412779 -2.372381 C -3.161256 0.737995 -2.316475 O -3.438223 0.882481 -3.492476 N -3.968788 0.148641 -1.426858 H -3.667979 0.024642 -0.472536 C -5.362750 0.057934 -1.686954 H -5.580783 0.624791 -2.589994 H -5.689460 -0.984325 -1.839788 H -5.831524 0.430428 -0.794685 NMA-30water-NPT-pos-1_02420 FINAL SINGLE POINT ENERGY -248.231681526415 Magnitude (Debye) : 4.09081 C -1.783298 0.926960 -1.729592 H -1.776196 0.622263 -0.739450 H -1.437877 1.978704 -1.874291 H -1.071016 0.395817 -2.372366 C -3.167707 0.743397 -2.314839 O -3.449567 0.889925 -3.496165 N -3.965734 0.147357 -1.425755 H -3.669624 0.017059 -0.464033 C -5.361231 0.042376 -1.686982 H -5.573850 0.621933 -2.576762 H -5.684480 -0.985249 -1.853659 H -5.876718 0.424180 -0.805186 NMA-30water-NPT-pos-1_02421 FINAL SINGLE POINT ENERGY -248.233373323966 Magnitude (Debye) : 4.15425 C -1.783815 0.929217 -1.731390 H -1.751613 0.591682 -0.738666 H -1.454988 1.961160 -1.844616 H -1.072871 0.375484 -2.369486 C -3.173460 0.747723 -2.312192 O -3.461052 0.898097 -3.500380 N -3.962480 0.146249 -1.424689 H -3.671582 0.009614 -0.458052 C -5.360482 0.026675 -1.686903 H -5.569780 0.620750 -2.564863 H -5.678805 -0.987380 -1.867900 H -5.924229 0.418742 -0.817977 NMA-30water-NPT-pos-1_02422 FINAL SINGLE POINT ENERGY -248.233068830355 Magnitude (Debye) : 4.21641 C -1.784032 0.931931 -1.735043 H -1.724761 0.558274 -0.726413 H -1.473088 1.945166 -1.812036 H -1.077541 0.354478 -2.363775 C -3.178457 0.751012 -2.308839 O -3.472562 0.906945 -3.504781 N -3.959238 0.145273 -1.423454 H -3.673644 0.002603 -0.456103 C -5.360573 0.011331 -1.686451 H -5.568658 0.621243 -2.555787 H -5.673039 -0.994109 -1.882788 H -5.969444 0.411751 -0.835735 NMA-30water-NPT-pos-1_02423 FINAL SINGLE POINT ENERGY -248.230721919145 Magnitude (Debye) : 4.27589 C -1.784055 0.934011 -1.739659 H -1.697586 0.525470 -0.711662 H -1.488810 1.938083 -1.778134 H -1.085511 0.335209 -2.355897 C -3.182660 0.753329 -2.305121 O -3.483959 0.916393 -3.508991 N -3.956240 0.144389 -1.421946 H -3.675208 -0.003869 -0.458195 C -5.361530 -0.003247 -1.685561 H -5.570162 0.622652 -2.549983 H -5.667417 -1.007435 -1.898512 H -6.008530 0.401394 -0.859583 NMA-30water-NPT-pos-1_02424 FINAL SINGLE POINT ENERGY -248.227937496016 Magnitude (Debye) : 4.33528 C -1.783948 0.934611 -1.744381 H -1.672331 0.496867 -0.702632 H -1.499764 1.944611 -1.744016 H -1.096320 0.319544 -2.347198 C -3.186055 0.754759 -2.301391 O -3.495101 0.926344 -3.512643 N -3.953726 0.143571 -1.420177 H -3.675363 -0.009914 -0.462860 C -5.363347 -0.016851 -1.684402 H -5.573630 0.623525 -2.546994 H -5.661553 -1.027017 -1.914950 H -6.039064 0.386689 -0.888764 NMA-30water-NPT-pos-1_02425 FINAL SINGLE POINT ENERGY -248.225483466232 Magnitude (Debye) : 4.39809 C -1.783694 0.933529 -1.748586 H -1.651117 0.475114 -0.704387 H -1.505552 1.963312 -1.710487 H -1.108601 0.308628 -2.339655 C -3.188673 0.755409 -2.297993 O -3.505866 0.936689 -3.515417 N -3.951945 0.142805 -1.418246 H -3.673114 -0.015833 -0.467720 C -5.365970 -0.029503 -1.683347 H -5.578238 0.622097 -2.545934 H -5.654540 -1.050299 -1.931596 H -6.060383 0.367576 -0.920718 NMA-30water-NPT-pos-1_02426 FINAL SINGLE POINT ENERGY -248.223023419122 Magnitude (Debye) : 4.46439 C -1.783241 0.931198 -1.751886 H -1.635619 0.461516 -0.718555 H -1.507480 1.987230 -1.678624 H -1.120298 0.302832 -2.335689 C -3.190587 0.755399 -2.295241 O -3.516167 0.947318 -3.517059 N -3.951129 0.142088 -1.416276 H -3.667702 -0.021996 -0.470509 C -5.369273 -0.041410 -1.682896 H -5.583191 0.616788 -2.546009 H -5.645359 -1.073637 -1.947697 H -6.073696 0.344902 -0.951395 NMA-30water-NPT-pos-1_02427 FINAL SINGLE POINT ENERGY -248.220766126564 Magnitude (Debye) : 4.52800 C -1.782578 0.928342 -1.754120 H -1.626870 0.455912 -0.743611 H -1.507397 2.007921 -1.649951 H -1.129141 0.301981 -2.337765 C -3.191912 0.754855 -2.293402 O -3.525951 0.958125 -3.517381 N -3.951462 0.141416 -1.414338 H -3.658941 -0.028664 -0.470215 C -5.373030 -0.052869 -1.683579 H -5.587883 0.606605 -2.546856 H -5.633282 -1.093652 -1.962486 H -6.081822 0.320217 -0.975885 NMA-30water-NPT-pos-1_02428 FINAL SINGLE POINT ENERGY -248.219640163128 Magnitude (Debye) : 4.57704 C -1.781754 0.925664 -1.755402 H -1.625093 0.456552 -0.775084 H -1.506829 2.018836 -1.626114 H -1.133329 0.305839 -2.347779 C -3.192779 0.753907 -2.292682 O -3.535190 0.969014 -3.516246 N -3.953040 0.140780 -1.412407 H -3.647396 -0.035853 -0.467637 C -5.376936 -0.064165 -1.685827 H -5.591998 0.591368 -2.548624 H -5.618089 -1.108201 -1.975386 H -6.088231 0.295235 -0.989577 NMA-30water-NPT-pos-1_02429 FINAL SINGLE POINT ENERGY -248.220329303539 Magnitude (Debye) : 4.59765 C -1.780850 0.923691 -1.756177 H -1.629590 0.460032 -0.805863 H -1.506689 2.016615 -1.608486 H -1.132171 0.314638 -2.366389 C -3.193315 0.752668 -2.293206 O -3.543857 0.979903 -3.513547 N -3.955846 0.140171 -1.410384 H -3.634269 -0.043354 -0.464976 C -5.380709 -0.075468 -1.689826 H -5.595541 0.571748 -2.551877 H -5.600101 -1.116861 -1.986120 H -6.095382 0.271038 -0.989788 NMA-30water-NPT-pos-1_02430 FINAL SINGLE POINT ENERGY -248.222837951476 Magnitude (Debye) : 4.57912 C -1.779940 0.922707 -1.757155 H -1.638883 0.461763 -0.827495 H -1.507259 2.001244 -1.597871 H -1.126359 0.329234 -2.392606 C -3.193632 0.751232 -2.295004 O -3.551923 0.990725 -3.509208 N -3.959766 0.139591 -1.408172 H -3.621057 -0.050883 -0.464754 C -5.384188 -0.086762 -1.695420 H -5.598822 0.549126 -2.557371 H -5.580088 -1.121013 -1.994751 H -6.103269 0.247480 -0.977059 NMA-30water-NPT-pos-1_02431 FINAL SINGLE POINT ENERGY -248.226631035083 Magnitude (Debye) : 4.51786 C -1.779064 0.922655 -1.759053 H -1.651273 0.457580 -0.833507 H -1.508206 1.975995 -1.594284 H -1.117662 0.350697 -2.423917 C -3.193823 0.749660 -2.297999 O -3.559356 1.001436 -3.503199 N -3.964617 0.139074 -1.405753 H -3.609154 -0.058268 -0.468739 C -5.387355 -0.097861 -1.702150 H -5.602382 0.525306 -2.565789 H -5.559114 -1.123578 -2.001673 H -6.109478 0.223372 -0.955069 NMA-30water-NPT-pos-1_02432 FINAL SINGLE POINT ENERGY -248.230315236932 Magnitude (Debye) : 4.41869 C -1.778233 0.923026 -1.762215 H -1.665523 0.446002 -0.823512 H -1.508581 1.947295 -1.596775 H -1.108263 0.379629 -2.456922 C -3.193963 0.747978 -2.302006 O -3.566130 1.012007 -3.495553 N -3.970194 0.138686 -1.403228 H -3.599535 -0.065596 -0.477303 C -5.390255 -0.108499 -1.709415 H -5.606843 0.502089 -2.577418 H -5.538298 -1.128253 -2.007492 H -6.110677 0.197259 -0.929168 NMA-30water-NPT-pos-1_02433 FINAL SINGLE POINT ENERGY -248.232481310048 Magnitude (Debye) : 4.29409 C -1.777477 0.922915 -1.766496 H -1.680894 0.428965 -0.803860 H -1.506976 1.923814 -1.603469 H -1.100058 0.415630 -2.488220 C -3.194113 0.746184 -2.306732 O -3.572240 1.022431 -3.486380 N -3.976302 0.138526 -1.400824 H -3.592577 -0.073272 -0.489273 C -5.392918 -0.118460 -1.716672 H -5.612737 0.480829 -2.591851 H -5.518560 -1.138221 -2.012776 H -6.104229 0.168129 -0.904643 NMA-30water-NPT-pos-1_02434 FINAL SINGLE POINT ENERGY -248.233555584651 Magnitude (Debye) : 4.16164 C -1.776874 0.921410 -1.771479 H -1.696622 0.410244 -0.783861 H -1.502192 1.913665 -1.612075 H -1.094171 0.457167 -2.515199 C -3.194316 0.744254 -2.311800 O -3.577713 1.032713 -3.475876 N -3.982786 0.138714 -1.398857 H -3.588077 -0.081985 -0.502301 C -5.395333 -0.127693 -1.723585 H -5.620385 0.462149 -2.607854 H -5.500453 -1.154739 -2.017766 H -6.089084 0.135723 -0.885484 NMA-30water-NPT-pos-1_02435 FINAL SINGLE POINT ENERGY -248.234540741115 Magnitude (Debye) : 4.03924 C -1.776513 0.918099 -1.776707 H -1.711617 0.393491 -0.771693 H -1.494381 1.920074 -1.620776 H -1.090738 0.501795 -2.536515 C -3.194596 0.742156 -2.316775 O -3.582623 1.042886 -3.464330 N -3.989535 0.139372 -1.397662 H -3.585526 -0.092556 -0.513720 C -5.397454 -0.136364 -1.730075 H -5.629876 0.445951 -2.623527 H -5.484186 -1.176493 -2.022275 H -6.066043 0.100528 -0.873749 NMA-30water-NPT-pos-1_02436 FINAL SINGLE POINT ENERGY -248.235051021838 Magnitude (Debye) : 3.94024 C -1.776425 0.913295 -1.781790 H -1.724545 0.381209 -0.772515 H -1.485643 1.939296 -1.628758 H -1.088947 0.546578 -2.552187 C -3.194960 0.739852 -2.321197 O -3.587086 1.053013 -3.452113 N -3.996453 0.140594 -1.397499 H -3.584573 -0.105661 -0.521703 C -5.399197 -0.144814 -1.736301 H -5.641127 0.431680 -2.636737 H -5.469781 -1.200219 -2.025892 H -6.037664 0.063661 -0.869271 NMA-30water-NPT-pos-1_02437 FINAL SINGLE POINT ENERGY -248.234380225712 Magnitude (Debye) : 3.87108 C -1.776606 0.907801 -1.786476 H -1.734034 0.374430 -0.788087 H -1.479234 1.963283 -1.635889 H -1.087333 0.588569 -2.563327 C -3.195386 0.737302 -2.324609 O -3.591245 1.063180 -3.439649 N -4.003419 0.142426 -1.398475 H -3.585464 -0.121533 -0.526153 C -5.400417 -0.153453 -1.742575 H -5.653977 0.418703 -2.645639 H -5.457204 -1.222098 -2.028330 H -6.007915 0.026644 -0.869712 NMA-30water-NPT-pos-1_02438 FINAL SINGLE POINT ENERGY -248.232814236907 Magnitude (Debye) : 3.83215 C -1.777059 0.902524 -1.790730 H -1.738829 0.372567 -0.816758 H -1.478234 1.983945 -1.642146 H -1.084294 0.625252 -2.571569 C -3.195821 0.734468 -2.326599 O -3.595245 1.073484 -3.427360 N -4.010270 0.144854 -1.400522 H -3.589074 -0.139849 -0.528709 C -5.400926 -0.162654 -1.749253 H -5.668279 0.406632 -2.649106 H -5.446401 -1.239056 -2.029670 H -5.981430 -0.008918 -0.871197 NMA-30water-NPT-pos-1_02439 FINAL SINGLE POINT ENERGY -248.231305677316 Magnitude (Debye) : 3.82037 C -1.777795 0.898258 -1.794810 H -1.737879 0.373253 -0.853432 H -1.484761 1.995570 -1.647331 H -1.078710 0.654857 -2.578371 C -3.196195 0.731322 -2.326847 O -3.599204 1.084015 -3.415615 N -4.016816 0.147812 -1.403457 H -3.596489 -0.159863 -0.531861 C -5.400558 -0.172670 -1.756583 H -5.683977 0.395515 -2.646968 H -5.437264 -1.249547 -2.030441 H -5.962275 -0.041744 -0.869856 NMA-30water-NPT-pos-1_02440 FINAL SINGLE POINT ENERGY -248.230655293653 Magnitude (Debye) : 3.83139 C -1.778810 0.895626 -1.799270 H -1.730359 0.372396 -0.889981 H -1.499773 1.995421 -1.651062 H -1.070399 0.676471 -2.584493 C -3.196440 0.727860 -2.325180 O -3.603198 1.094840 -3.404685 N -4.022886 0.151205 -1.407055 H -3.608435 -0.180709 -0.537815 C -5.399252 -0.183582 -1.764537 H -5.701150 0.385882 -2.640008 H -5.429609 -1.253866 -2.031565 H -5.952583 -0.071184 -0.863907 NMA-30water-NPT-pos-1_02441 FINAL SINGLE POINT ENERGY -248.231538977968 Magnitude (Debye) : 3.86044 C -1.780070 0.895000 -1.804795 H -1.715682 0.365185 -0.917380 H -1.523109 1.983733 -1.652805 H -1.060180 0.689955 -2.589898 C -3.196513 0.724116 -2.321606 O -3.607248 1.105993 -3.394711 N -4.028376 0.154921 -1.411105 H -3.624880 -0.201706 -0.547680 C -5.397110 -0.195286 -1.772754 H -5.719998 0.378601 -2.629709 H -5.423173 -1.254086 -2.034253 H -5.951949 -0.097242 -0.854796 NMA-30water-NPT-pos-1_02442 FINAL SINGLE POINT ENERGY -248.233831984992 Magnitude (Debye) : 3.90268 C -1.781528 0.896323 -1.811809 H -1.693656 0.348628 -0.930231 H -1.553561 1.963713 -1.651862 H -1.049526 0.695781 -2.594066 C -3.196416 0.720170 -2.316321 O -3.611324 1.117469 -3.385706 N -4.033271 0.158847 -1.415451 H -3.644914 -0.222577 -0.561137 C -5.394357 -0.207526 -1.780667 H -5.740705 0.374551 -2.617754 H -5.417630 -1.253606 -2.039859 H -5.958065 -0.120321 -0.846359 NMA-30water-NPT-pos-1_02443 FINAL SINGLE POINT ENERGY -248.235696252831 Magnitude (Debye) : 3.95392 C -1.783117 0.898914 -1.820152 H -1.664935 0.324000 -0.930410 H -1.589019 1.941480 -1.647300 H -1.040070 0.694899 -2.596436 C -3.196198 0.716147 -2.309694 O -3.615364 1.129229 -3.377578 N -4.037656 0.162869 -1.419983 H -3.666917 -0.243493 -0.576597 C -5.391285 -0.219947 -1.787743 H -5.763210 0.374176 -2.605417 H -5.412617 -1.256160 -2.049673 H -5.967925 -0.140980 -0.842854 NMA-30water-NPT-pos-1_02444 FINAL SINGLE POINT ENERGY -248.235653335292 Magnitude (Debye) : 4.01211 C -1.784730 0.901615 -1.829208 H -1.631314 0.296262 -0.925331 H -1.626870 1.925078 -1.637984 H -1.033201 0.688674 -2.596760 C -3.195954 0.712209 -2.302222 O -3.619287 1.141208 -3.370166 N -4.041695 0.166868 -1.424613 H -3.688956 -0.264923 -0.591812 C -5.388217 -0.232201 -1.793672 H -5.786975 0.377106 -2.593157 H -5.407766 -1.264343 -2.064635 H -5.978815 -0.159830 -0.847350 NMA-30water-NPT-pos-1_02445 FINAL SINGLE POINT ENERGY -248.234422657434 Magnitude (Debye) : 4.07736 C -1.786217 0.903276 -1.838270 H -1.595408 0.271223 -0.923084 H -1.664747 1.921440 -1.622982 H -1.029807 0.678824 -2.595306 C -3.195810 0.708548 -2.294479 O -3.623016 1.153326 -3.363289 N -4.045597 0.170692 -1.429214 H -3.709267 -0.287224 -0.604831 C -5.385478 -0.244054 -1.798451 H -5.810912 0.382118 -2.580671 H -5.402721 -1.278324 -2.085040 H -5.988850 -0.177499 -0.860951 NMA-30water-NPT-pos-1_02446 FINAL SINGLE POINT ENERGY -248.232946886451 Magnitude (Debye) : 4.14923 C -1.787395 0.903294 -1.846714 H -1.560012 0.253399 -0.929306 H -1.701140 1.932104 -1.602460 H -1.030119 0.667285 -2.592953 C -3.195893 0.705368 -2.287055 O -3.626485 1.165493 -3.356770 N -4.049566 0.174144 -1.433571 H -3.726651 -0.310163 -0.614895 C -5.383360 -0.255439 -1.802358 H -5.833541 0.387459 -2.567346 H -5.397163 -1.295634 -2.110422 H -5.997213 -0.194636 -0.882608 NMA-30water-NPT-pos-1_02447 FINAL SINGLE POINT ENERGY -248.230825749962 Magnitude (Debye) : 4.22338 C -1.788116 0.901792 -1.854011 H -1.527593 0.245287 -0.946448 H -1.735186 1.951862 -1.578298 H -1.033696 0.656022 -2.591161 C -3.196306 0.702869 -2.280495 O -3.629633 1.177620 -3.350447 N -4.053766 0.176973 -1.437373 H -3.740568 -0.332677 -0.622704 C -5.382052 -0.266415 -1.805867 H -5.853305 0.391397 -2.552820 H -5.390835 -1.312256 -2.139712 H -6.004221 -0.211908 -0.909286 NMA-30water-NPT-pos-1_02448 FINAL SINGLE POINT ENERGY -248.227781582198 Magnitude (Debye) : 4.29094 C -1.788338 0.899346 -1.859750 H -1.499959 0.247278 -0.973974 H -1.766021 1.972121 -1.553614 H -1.039597 0.646850 -2.591797 C -3.197115 0.701234 -2.275258 O -3.632403 1.189621 -3.344175 N -4.058304 0.178908 -1.440267 H -3.750926 -0.353133 -0.629839 C -5.381601 -0.277089 -1.809533 H -5.868917 0.392719 -2.537355 H -5.383571 -1.324196 -2.171566 H -6.011192 -0.229999 -0.936483 NMA-30water-NPT-pos-1_02449 FINAL SINGLE POINT ENERGY -248.224739873550 Magnitude (Debye) : 4.33949 C -1.788138 0.896643 -1.863742 H -1.477977 0.257645 -1.008622 H -1.792536 1.985135 -1.531659 H -1.046761 0.641351 -2.596750 C -3.198356 0.700604 -2.271667 O -3.634746 1.201415 -3.337831 N -4.063229 0.179719 -1.441947 H -3.757768 -0.369920 -0.637828 C -5.381918 -0.287544 -1.813856 H -5.879632 0.391046 -2.521931 H -5.375294 -1.328689 -2.204684 H -6.019902 -0.249632 -0.959339 NMA-30water-NPT-pos-1_02450 FINAL SINGLE POINT ENERGY -248.222817501218 Magnitude (Debye) : 4.35646 C -1.787694 0.894309 -1.866110 H -1.461286 0.272526 -1.044622 H -1.813545 1.986122 -1.515014 H -1.054487 0.640882 -2.607398 C -3.200052 0.701059 -2.269888 O -3.636621 1.212939 -3.331323 N -4.068536 0.179260 -1.442230 H -3.761047 -0.382021 -0.647378 C -5.382857 -0.297801 -1.819139 H -5.885402 0.386932 -2.508101 H -5.366009 -1.324796 -2.238069 H -6.031575 -0.271569 -0.974248 NMA-30water-NPT-pos-1_02451 FINAL SINGLE POINT ENERGY -248.222614911684 Magnitude (Debye) : 4.33326 C -1.787237 0.892847 -1.867308 H -1.448207 0.286277 -1.074429 H -1.828043 1.973691 -1.505212 H -1.062788 0.646579 -2.624110 C -3.202233 0.702605 -2.269914 O -3.638011 1.224152 -3.324603 N -4.074177 0.177503 -1.441094 H -3.760543 -0.389361 -0.658050 C -5.384320 -0.307802 -1.825383 H -5.886855 0.381719 -2.497650 H -5.355767 -1.313535 -2.271198 H -6.045852 -0.296544 -0.980307 NMA-30water-NPT-pos-1_02452 FINAL SINGLE POINT ENERGY -248.224369843567 Magnitude (Debye) : 4.26881 C -1.786989 0.892532 -1.867977 H -1.436343 0.292977 -1.090911 H -1.835391 1.949779 -1.502541 H -1.072392 0.659259 -2.645987 C -3.204943 0.705159 -2.271559 O -3.638930 1.235044 -3.317684 N -4.080066 0.174539 -1.438679 H -3.755898 -0.392826 -0.668366 C -5.386307 -0.317412 -1.832296 H -5.885107 0.377180 -2.492141 H -5.344637 -1.297638 -2.304132 H -6.060601 -0.325089 -0.979549 NMA-30water-NPT-pos-1_02453 FINAL SINGLE POINT ENERGY -248.227488410597 Magnitude (Debye) : 4.17059 C -1.787050 0.893205 -1.868660 H -1.424165 0.289216 -1.090982 H -1.835421 1.919605 -1.505859 H -1.084386 0.679191 -2.671009 C -3.208242 0.708559 -2.274482 O -3.639433 1.245640 -3.310657 N -4.086104 0.170546 -1.435246 H -3.746771 -0.393937 -0.676325 C -5.388901 -0.326447 -1.839433 H -5.881398 0.374955 -2.492425 H -5.332680 -1.280881 -2.337467 H -6.072765 -0.357345 -0.975824 NMA-30water-NPT-pos-1_02454 FINAL SINGLE POINT ENERGY -248.230360202092 Magnitude (Debye) : 4.05267 C -1.787327 0.894147 -1.869575 H -1.412342 0.276011 -1.077797 H -1.828465 1.891362 -1.512522 H -1.099676 0.705896 -2.696566 C -3.212183 0.712577 -2.278211 O -3.639623 1.255994 -3.303689 N -4.092177 0.165744 -1.431105 H -3.733127 -0.394215 -0.680265 C -5.392206 -0.334722 -1.846393 H -5.876698 0.375979 -2.498267 H -5.319966 -1.266948 -2.371989 H -6.079568 -0.393000 -0.973250 NMA-30water-NPT-pos-1_02455 FINAL SINGLE POINT ENERGY -248.232224556213 Magnitude (Debye) : 3.93215 C -1.787628 0.894310 -1.870670 H -1.403213 0.257684 -1.058828 H -1.815229 1.874508 -1.518920 H -1.118538 0.738087 -2.720189 C -3.216794 0.716960 -2.282204 O -3.639634 1.266187 -3.297007 N -4.098155 0.160327 -1.426529 H -3.715591 -0.394497 -0.679722 C -5.396290 -0.342127 -1.852967 H -5.871474 0.380141 -2.508273 H -5.306647 -1.258086 -2.408054 H -6.079361 -0.431363 -0.975032 NMA-30water-NPT-pos-1_02456 FINAL SINGLE POINT ENERGY -248.233920069815 Magnitude (Debye) : 3.82503 C -1.787828 0.892870 -1.871746 H -1.399189 0.239189 -1.042039 H -1.796531 1.875584 -1.522054 H -1.140405 0.773843 -2.740174 C -3.222049 0.721454 -2.285890 O -3.639614 1.276313 -3.290858 N -4.103873 0.154434 -1.421702 H -3.695629 -0.394659 -0.675749 C -5.401113 -0.348684 -1.859210 H -5.865744 0.386381 -2.520188 H -5.293052 -1.254283 -2.445021 H -6.071994 -0.471558 -0.982834 NMA-30water-NPT-pos-1_02457 FINAL SINGLE POINT ENERGY -248.235396902847 Magnitude (Debye) : 3.74266 C -1.787954 0.889706 -1.872480 H -1.401696 0.224341 -1.033419 H -1.773226 1.893769 -1.521300 H -1.163960 0.810919 -2.755870 C -3.227868 0.725843 -2.288723 O -3.639700 1.286460 -3.285463 N -4.109143 0.148155 -1.416736 H -3.675348 -0.393930 -0.670438 C -5.406478 -0.354538 -1.865420 H -5.859353 0.393146 -2.531449 H -5.279713 -1.253569 -2.481229 H -6.058846 -0.512749 -0.996529 NMA-30water-NPT-pos-1_02458 FINAL SINGLE POINT ENERGY -248.235511809969 Magnitude (Debye) : 3.69020 C -1.788144 0.885410 -1.872494 H -1.410906 0.215202 -1.036222 H -1.746481 1.921234 -1.518379 H -1.187452 0.847067 -2.767575 C -3.234130 0.729965 -2.290227 O -3.639996 1.296697 -3.280983 N -4.113773 0.141571 -1.411714 H -3.657003 -0.391527 -0.665988 C -5.412020 -0.359885 -1.872035 H -5.852287 0.398962 -2.539761 H -5.267270 -1.253131 -2.514540 H -6.042610 -0.554350 -1.014258 NMA-30water-NPT-pos-1_02459 FINAL SINGLE POINT ENERGY -248.234097137703 Magnitude (Debye) : 3.66715 C -1.788591 0.880886 -1.871527 H -1.425787 0.211905 -1.050875 H -1.717930 1.947949 -1.515682 H -1.209138 0.880259 -2.776136 C -3.240701 0.733721 -2.290041 O -3.640568 1.307055 -3.277490 N -4.117606 0.134786 -1.406755 H -3.642442 -0.387209 -0.663856 C -5.417254 -0.364906 -1.879503 H -5.844893 0.402912 -2.543535 H -5.256290 -1.250472 -2.543077 H -6.026739 -0.596119 -1.032946 NMA-30water-NPT-pos-1_02460 FINAL SINGLE POINT ENERGY -248.232046903964 Magnitude (Debye) : 3.66965 C -1.789512 0.877029 -1.869597 H -1.444180 0.212501 -1.074974 H -1.689460 1.965762 -1.514904 H -1.227682 0.908771 -2.782445 C -3.247462 0.737080 -2.287938 O -3.641442 1.317519 -3.274965 N -4.120545 0.127946 -1.402039 H -3.632706 -0.381531 -0.664291 C -5.421676 -0.369739 -1.888125 H -5.837975 0.404923 -2.542123 H -5.247111 -1.244120 -2.565770 H -6.014467 -0.638016 -1.049457 NMA-30water-NPT-pos-1_02461 FINAL SINGLE POINT ENERGY -248.230037279694 Magnitude (Debye) : 3.69333 C -1.791146 0.874622 -1.867052 H -1.462945 0.212869 -1.103420 H -1.662875 1.969849 -1.516636 H -1.242382 0.931160 -2.787086 C -3.254325 0.740077 -2.283841 O -3.642610 1.328027 -3.273297 N -4.122573 0.121234 -1.397820 H -3.627870 -0.375817 -0.666258 C -5.424889 -0.374497 -1.897912 H -5.832754 0.405833 -2.535856 H -5.239734 -1.233909 -2.582637 H -6.007655 -0.679740 -1.062110 NMA-30water-NPT-pos-1_02462 FINAL SINGLE POINT ENERGY -248.228718753950 Magnitude (Debye) : 3.73506 C -1.793737 0.874286 -1.864490 H -1.478462 0.207319 -1.129443 H -1.639647 1.958770 -1.520437 H -1.253160 0.946221 -2.790290 C -3.261243 0.742807 -2.277824 O -3.644048 1.338469 -3.272314 N -4.123762 0.114846 -1.394401 H -3.627163 -0.371874 -0.667785 C -5.426693 -0.379295 -1.908531 H -5.830713 0.407199 -2.525839 H -5.233816 -1.220975 -2.594874 H -6.006187 -0.720246 -1.071598 NMA-30water-NPT-pos-1_02463 FINAL SINGLE POINT ENERGY -248.228798856118 Magnitude (Debye) : 3.79305 C -1.797469 0.876312 -1.862498 H -1.487857 0.190828 -1.147410 H -1.620700 1.934321 -1.524946 H -1.260382 0.952979 -2.792148 C -3.268207 0.745419 -2.270102 O -3.645733 1.348709 -3.271803 N -4.124258 0.108955 -1.392075 H -3.629431 -0.371458 -0.666704 C -5.427101 -0.384232 -1.919406 H -5.833269 0.410767 -2.513497 H -5.228717 -1.207517 -2.604729 H -6.008354 -0.757708 -1.080510 NMA-30water-NPT-pos-1_02464 FINAL SINGLE POINT ENERGY -248.229820641011 Magnitude (Debye) : 3.86524 C -1.802375 0.880372 -1.861344 H -1.490488 0.162388 -1.156285 H -1.606173 1.901553 -1.527902 H -1.264655 0.950759 -2.792856 C -3.275231 0.748101 -2.261006 O -3.647642 1.358588 -3.271530 N -4.124228 0.103663 -1.391050 H -3.633815 -0.375616 -0.661683 C -5.426273 -0.389332 -1.929913 H -5.841319 0.417667 -2.499965 H -5.223643 -1.196227 -2.615099 H -6.011870 -0.790039 -1.091917 NMA-30water-NPT-pos-1_02465 FINAL SINGLE POINT ENERGY -248.230062356920 Magnitude (Debye) : 3.94872 C -1.808342 0.885425 -1.860922 H -1.488222 0.126191 -1.160087 H -1.595180 1.868563 -1.526228 H -1.266730 0.939313 -2.792758 C -3.282320 0.751064 -2.250955 O -3.649755 1.367945 -3.271245 N -4.123819 0.098965 -1.391376 H -3.640273 -0.384199 -0.653007 C -5.424439 -0.394507 -1.939590 H -5.854824 0.427672 -2.485636 H -5.217892 -1.189348 -2.628742 H -6.014779 -0.815585 -1.108057 NMA-30water-NPT-pos-1_02466 FINAL SINGLE POINT ENERGY -248.229284155525 Magnitude (Debye) : 4.03994 C -1.815194 0.890051 -1.860981 H -1.484164 0.089175 -1.164678 H -1.585901 1.844808 -1.516578 H -1.267511 0.918976 -2.792182 C -3.289449 0.754526 -2.240408 O -3.652043 1.376623 -3.270691 N -4.123139 0.094748 -1.392946 H -3.649529 -0.395908 -0.642556 C -5.421815 -0.399594 -1.948259 H -5.872683 0.439053 -2.470184 H -5.211148 -1.187607 -2.647302 H -6.015971 -0.833634 -1.129616 NMA-30water-NPT-pos-1_02467 FINAL SINGLE POINT ENERGY -248.229009133054 Magnitude (Debye) : 4.13539 C -1.822734 0.893055 -1.861289 H -1.481278 0.057843 -1.174593 H -1.576480 1.836807 -1.496849 H -1.268077 0.890792 -2.791206 C -3.296551 0.758696 -2.229828 O -3.654468 1.384480 -3.269614 N -4.122279 0.090835 -1.395551 H -3.662507 -0.408830 -0.632986 C -5.418536 -0.404423 -1.956054 H -5.892980 0.449148 -2.453018 H -5.203641 -1.189700 -2.670661 H -6.015360 -0.844659 -1.155544 NMA-30water-NPT-pos-1_02468 FINAL SINGLE POINT ENERGY -248.229483493930 Magnitude (Debye) : 4.23079 C -1.830674 0.893976 -1.861582 H -1.481726 0.036598 -1.191863 H -1.566406 1.843708 -1.468024 H -1.269605 0.856527 -2.789598 C -3.303508 0.763751 -2.219629 O -3.656979 1.391395 -3.267781 N -4.121343 0.087034 -1.398961 H -3.679689 -0.421125 -0.626673 C -5.414619 -0.408858 -1.963335 H -5.913482 0.455321 -2.433829 H -5.196053 -1.192747 -2.697112 H -6.013833 -0.850308 -1.183243 NMA-30water-NPT-pos-1_02469 FINAL SINGLE POINT ENERGY -248.229438921703 Magnitude (Debye) : 4.31992 C -1.838643 0.893084 -1.861535 H -1.486714 0.027273 -1.216059 H -1.556855 1.857964 -1.434328 H -1.273205 0.818524 -2.787011 C -3.310169 0.769820 -2.210145 O -3.659523 1.397282 -3.265000 N -4.120462 0.083184 -1.402996 H -3.700751 -0.431543 -0.624936 C -5.409980 -0.412801 -1.970550 H -5.932156 0.455801 -2.412931 H -5.189212 -1.193419 -2.724162 H -6.012915 -0.853096 -1.209157 NMA-30water-NPT-pos-1_02470 FINAL SINGLE POINT ENERGY -248.228387740070 Magnitude (Debye) : 4.39407 C -1.846296 0.890992 -1.860875 H -1.496455 0.029017 -1.244608 H -1.549642 1.870315 -1.401372 H -1.279728 0.779436 -2.783316 C -3.316369 0.776964 -2.201607 O -3.662052 1.402092 -3.261147 N -4.119797 0.079190 -1.407565 H -3.724509 -0.439706 -0.627681 C -5.404511 -0.416196 -1.978072 H -5.947581 0.450174 -2.391333 H -5.183816 -1.189026 -2.749451 H -6.014049 -0.855745 -1.229859 NMA-30water-NPT-pos-1_02471 FINAL SINGLE POINT ENERGY -248.226788079581 Magnitude (Debye) : 4.44360 C -1.853436 0.888376 -1.859506 H -1.510126 0.038215 -1.273077 H -1.546159 1.873701 -1.374238 H -1.289628 0.741937 -2.778852 C -3.321964 0.785171 -2.194144 O -3.664542 1.405821 -3.256188 N -4.119536 0.075035 -1.412679 H -3.749099 -0.446147 -0.633426 C -5.398200 -0.419064 -1.986067 H -5.959206 0.439506 -2.370605 H -5.180261 -1.178162 -2.771407 H -6.017625 -0.860316 -1.243385 NMA-30water-NPT-pos-1_02472 FINAL SINGLE POINT ENERGY -248.225280849089 Magnitude (Debye) : 4.46101 C -1.860059 0.885868 -1.857547 H -1.525946 0.048768 -1.295668 H -1.546955 1.864503 -1.356506 H -1.302928 0.708437 -2.774463 C -3.326854 0.794354 -2.187792 O -3.667003 1.408515 -3.250188 N -4.119871 0.070771 -1.418427 H -3.772358 -0.452037 -0.639773 C -5.391207 -0.421516 -1.994429 H -5.967414 0.426127 -2.352596 H -5.178581 -1.160958 -2.789602 H -6.022360 -0.867600 -1.250062 NMA-30water-NPT-pos-1_02473 FINAL SINGLE POINT ENERGY -248.224767367280 Magnitude (Debye) : 4.44353 C -1.866308 0.883960 -1.855272 H -1.541721 0.053576 -1.306486 H -1.551665 1.842551 -1.349883 H -1.319263 0.680832 -2.771274 C -3.330998 0.804350 -2.182503 O -3.669473 1.410259 -3.243301 N -4.120954 0.066478 -1.424904 H -3.792379 -0.458572 -0.644392 C -5.383863 -0.423714 -2.002827 H -5.973305 0.413065 -2.339060 H -5.178453 -1.139025 -2.804900 H -6.025588 -0.877184 -1.252188 NMA-30water-NPT-pos-1_02474 FINAL SINGLE POINT ENERGY -248.225711173730 Magnitude (Debye) : 4.39367 C -1.872360 0.882753 -1.852958 H -1.556059 0.047764 -1.301829 H -1.558957 1.811047 -1.353945 H -1.338009 0.660305 -2.770313 C -3.334409 0.814931 -2.178157 O -3.672012 1.411176 -3.235743 N -4.122854 0.062218 -1.432119 H -3.808028 -0.466213 -0.646191 C -5.376599 -0.425774 -2.010834 H -5.978188 0.403179 -2.331241 H -5.179260 -1.115128 -2.819328 H -6.024306 -0.888043 -1.252889 NMA-30water-NPT-pos-1_02475 FINAL SINGLE POINT ENERGY -248.226933152538 Magnitude (Debye) : 4.31826 C -1.878333 0.881696 -1.850754 H -1.569415 0.031775 -1.282193 H -1.566397 1.776633 -1.365895 H -1.358428 0.647210 -2.772148 C -3.337141 0.825807 -2.174572 O -3.674687 1.411414 -3.227773 N -4.125528 0.057993 -1.439949 H -3.819126 -0.474290 -0.645941 C -5.369865 -0.427700 -2.018078 H -5.982919 0.398236 -2.329560 H -5.180255 -1.092493 -2.835538 H -6.016217 -0.899192 -1.254959 NMA-30water-NPT-pos-1_02476 FINAL SINGLE POINT ENERGY -248.227142572116 Magnitude (Debye) : 4.22761 C -1.884296 0.879654 -1.848698 H -1.583698 0.010982 -1.251960 H -1.570506 1.748828 -1.380802 H -1.379769 0.641094 -2.776750 C -3.339266 0.836640 -2.171504 O -3.677561 1.411139 -3.219666 N -4.128828 0.053773 -1.448162 H -3.826200 -0.481307 -0.645836 C -5.364056 -0.429384 -2.024373 H -5.987442 0.398371 -2.333512 H -5.180816 -1.073769 -2.855738 H -6.000363 -0.910104 -1.260129 NMA-30water-NPT-pos-1_02477 FINAL SINGLE POINT ENERGY -248.227401322756 Magnitude (Debye) : 4.13461 C -1.890301 0.875412 -1.846745 H -1.600875 -0.007633 -1.217112 H -1.567688 1.737056 -1.393375 H -1.401284 0.640853 -2.783602 C -3.340863 0.847062 -2.168656 O -3.680682 1.410525 -3.211702 N -4.132532 0.049536 -1.456501 H -3.830039 -0.485712 -0.648348 C -5.359445 -0.430680 -2.029824 H -5.990838 0.402239 -2.341849 H -5.180689 -1.060069 -2.880488 H -5.977331 -0.920935 -1.268747 NMA-30water-NPT-pos-1_02478 FINAL SINGLE POINT ENERGY -248.228905538236 Magnitude (Debye) : 4.05165 C -1.896290 0.868353 -1.844661 H -1.621990 -0.018348 -1.183148 H -1.556329 1.744981 -1.401252 H -1.422207 0.644978 -2.791885 C -3.342003 0.856699 -2.165696 O -3.684068 1.409741 -3.204154 N -4.136374 0.045312 -1.464756 H -3.831305 -0.486611 -0.655130 C -5.356131 -0.431467 -2.034824 H -5.991804 0.407695 -2.352912 H -5.180038 -1.050734 -2.908178 H -5.949156 -0.932568 -1.279748 NMA-30water-NPT-pos-1_02479 FINAL SINGLE POINT ENERGY -248.230263685515 Magnitude (Debye) : 3.98854 C -1.902003 0.858797 -1.841976 H -1.646954 -0.017860 -1.154059 H -1.538222 1.767458 -1.406572 H -1.441775 0.651794 -2.800611 C -3.342752 0.865206 -2.162291 O -3.687711 1.408935 -3.197272 N -4.140084 0.041207 -1.472819 H -3.830315 -0.484159 -0.666378 C -5.354044 -0.431669 -2.039960 H -5.989277 0.412602 -2.364977 H -5.179272 -1.043978 -2.935653 H -5.918899 -0.946468 -1.290988 NMA-30water-NPT-pos-1_02480 FINAL SINGLE POINT ENERGY -248.230044268006 Magnitude (Debye) : 3.94969 C -1.907075 0.847689 -1.838218 H -1.674707 -0.005528 -1.131944 H -1.517410 1.794329 -1.413647 H -1.459311 0.659611 -2.808646 C -3.343193 0.872302 -2.158173 O -3.691585 1.408227 -3.191282 N -4.143431 0.037387 -1.480685 H -3.826995 -0.479587 -0.680745 C -5.353022 -0.431265 -2.045832 H -5.982911 0.415459 -2.376541 H -5.178814 -1.037867 -2.959495 H -5.889857 -0.964185 -1.300079 NMA-30water-NPT-pos-1_02481 FINAL SINGLE POINT ENERGY -248.228571606644 Magnitude (Debye) : 3.93507 C -1.911217 0.836142 -1.833188 H -1.703414 0.016625 -1.116761 H -1.498028 1.816033 -1.425975 H -1.474309 0.666778 -2.814755 C -3.343445 0.877798 -2.153198 O -3.695656 1.407700 -3.186363 N -4.146256 0.034047 -1.488426 H -3.821013 -0.474884 -0.695793 C -5.352926 -0.430326 -2.052856 H -5.973335 0.415761 -2.386507 H -5.178930 -1.031052 -2.977139 H -5.864544 -0.986495 -1.305632 NMA-30water-NPT-pos-1_02482 FINAL SINGLE POINT ENERGY -248.226495638214 Magnitude (Debye) : 3.94176 C -1.914300 0.825214 -1.827056 H -1.730676 0.043985 -1.106082 H -1.483132 1.826226 -1.445122 H -1.486451 0.671685 -2.817735 C -3.343664 0.881623 -2.147395 O -3.699880 1.407400 -3.182622 N -4.148464 0.031347 -1.496107 H -3.812113 -0.472121 -0.709000 C -5.353694 -0.429060 -2.061136 H -5.962150 0.414121 -2.394275 H -5.179646 -1.023083 -2.987504 H -5.843983 -1.012615 -1.308224 NMA-30water-NPT-pos-1_02483 FINAL SINGLE POINT ENERGY -248.224265174544 Magnitude (Debye) : 3.96571 C -1.916354 0.815841 -1.820313 H -1.753839 0.069913 -1.095226 H -1.474426 1.822111 -1.470855 H -1.495554 0.672744 -2.816666 C -3.344033 0.883814 -2.140967 O -3.704197 1.407335 -3.180073 N -4.149999 0.029351 -1.503700 H -3.800563 -0.472641 -0.718998 C -5.355328 -0.427799 -2.070455 H -5.951695 0.412122 -2.399739 H -5.180729 -1.014437 -2.991200 H -5.827858 -1.040136 -1.310282 NMA-30water-NPT-pos-1_02484 FINAL SINGLE POINT ENERGY -248.222613748018 Magnitude (Debye) : 4.00264 C -1.917524 0.808697 -1.813591 H -1.770584 0.087616 -1.078705 H -1.472243 1.804237 -1.501527 H -1.501502 0.668375 -2.811196 C -3.344731 0.884512 -2.134276 O -3.708531 1.407481 -3.178634 N -4.150827 0.027984 -1.511032 H -3.787463 -0.476566 -0.726275 C -5.357844 -0.426907 -2.080372 H -5.944538 0.411812 -2.403136 H -5.181721 -1.006365 -2.990419 H -5.815293 -1.065821 -1.314944 NMA-30water-NPT-pos-1_02485 FINAL SINGLE POINT ENERGY -248.221976347580 Magnitude (Debye) : 4.04802 C -1.918015 0.803931 -1.807356 H -1.779646 0.093334 -1.053347 H -1.475426 1.776502 -1.534374 H -1.504184 0.657029 -2.801714 C -3.345900 0.883922 -2.127781 O -3.712786 1.407792 -3.178141 N -4.150932 0.027057 -1.517824 H -3.774585 -0.483003 -0.732784 C -5.361225 -0.426639 -2.090384 H -5.942751 0.414852 -2.404759 H -5.182023 -1.000550 -2.988499 H -5.805607 -1.086679 -1.324761 NMA-30water-NPT-pos-1_02486 FINAL SINGLE POINT ENERGY -248.221389028392 Magnitude (Debye) : 4.09722 C -1.918080 0.800970 -1.801683 H -1.781142 0.088491 -1.020853 H -1.481155 1.746247 -1.565820 H -1.503500 0.637276 -2.789252 C -3.347611 0.882285 -2.121973 O -3.716849 1.408202 -3.178378 N -4.150351 0.026319 -1.523779 H -3.763846 -0.490702 -0.740796 C -5.365413 -0.427050 -2.100066 H -5.947204 0.421610 -2.404673 H -5.181059 -0.998536 -2.989018 H -5.798693 -1.100802 -1.340872 NMA-30water-NPT-pos-1_02487 FINAL SINGLE POINT ENERGY -248.220279627575 Magnitude (Debye) : 4.14651 C -1.918017 0.798677 -1.796315 H -1.776206 0.078382 -0.986819 H -1.485187 1.723404 -1.592107 H -1.499452 0.608019 -2.775063 C -3.349833 0.879850 -2.117310 O -3.720583 1.408630 -3.179103 N -4.149196 0.025518 -1.528670 H -3.756703 -0.498749 -0.751799 C -5.370293 -0.427990 -2.109204 H -5.957278 0.430780 -2.402640 H -5.178514 -1.000981 -2.994559 H -5.795086 -1.107797 -1.362712 NMA-30water-NPT-pos-1_02488 FINAL SINGLE POINT ENERGY -248.220114000412 Magnitude (Debye) : 4.19368 C -1.918082 0.795878 -1.790901 H -1.766382 0.069053 -0.957448 H -1.483400 1.716965 -1.610518 H -1.492316 0.568830 -2.759956 C -3.352443 0.876852 -2.114177 O -3.723844 1.408986 -3.180081 N -4.147665 0.024442 -1.532390 H -3.753767 -0.506991 -0.765896 C -5.375677 -0.429175 -2.117854 H -5.971173 0.439822 -2.398315 H -5.174547 -1.007109 -3.005693 H -5.795860 -1.108888 -1.388116 NMA-30water-NPT-pos-1_02489 FINAL SINGLE POINT ENERGY -248.221855699618 Magnitude (Debye) : 4.23741 C -1.918284 0.791972 -1.785148 H -1.753238 0.065191 -0.937125 H -1.474454 1.729348 -1.620598 H -1.482782 0.520304 -2.743756 C -3.355245 0.873509 -2.112865 O -3.726500 1.409183 -3.181112 N -4.146045 0.022944 -1.534966 H -3.754701 -0.516143 -0.781747 C -5.381307 -0.430298 -2.126304 H -5.986622 0.445955 -2.391567 H -5.169829 -1.014800 -3.020890 H -5.802400 -1.106623 -1.413812 NMA-30water-NPT-pos-1_02490 FINAL SINGLE POINT ENERGY -248.224122156080 Magnitude (Debye) : 4.27615 C -1.918321 0.787147 -1.778906 H -1.738214 0.069407 -0.927582 H -1.460832 1.754405 -1.624123 H -1.471954 0.464240 -2.725280 C -3.358015 0.869998 -2.113554 O -3.728456 1.409155 -3.182059 N -4.144687 0.020941 -1.536531 H -3.758425 -0.527564 -0.797022 C -5.386894 -0.431116 -2.134932 H -6.001597 0.447124 -2.382698 H -5.165371 -1.021306 -3.037386 H -5.815943 -1.104049 -1.436387 NMA-30water-NPT-pos-1_02491 FINAL SINGLE POINT ENERGY -248.225712039374 Magnitude (Debye) : 4.30663 C -1.917761 0.782037 -1.772235 H -1.722525 0.082136 -0.927809 H -1.446875 1.781796 -1.623833 H -1.461183 0.403461 -2.702898 C -3.360526 0.866436 -2.116311 O -3.729665 1.408869 -3.182850 N -4.143949 0.018397 -1.537265 H -3.763608 -0.542646 -0.809333 C -5.392195 -0.431542 -2.144005 H -6.014809 0.442616 -2.372481 H -5.162219 -1.024131 -3.052367 H -5.836879 -1.103445 -1.453604 NMA-30water-NPT-pos-1_02492 FINAL SINGLE POINT ENERGY -248.226520398110 Magnitude (Debye) : 4.32256 C -1.916272 0.777318 -1.765419 H -1.707051 0.101691 -0.934140 H -1.436375 1.802210 -1.622348 H -1.451772 0.341384 -2.675342 C -3.362572 0.862852 -2.121075 O -3.730134 1.408337 -3.183478 N -4.144132 0.015275 -1.537313 H -3.769300 -0.561964 -0.817382 C -5.397080 -0.431696 -2.153545 H -6.025935 0.433272 -2.362065 H -5.161201 -1.021670 -3.063878 H -5.864134 -1.105258 -1.465414 NMA-30water-NPT-pos-1_02493 FINAL SINGLE POINT ENERGY -248.226737781108 Magnitude (Debye) : 4.31680 C -1.913732 0.773540 -1.758918 H -1.692220 0.124557 -0.940571 H -1.431568 1.809677 -1.621762 H -1.444695 0.281481 -2.642310 C -3.363981 0.859177 -2.127662 O -3.729917 1.407613 -3.183995 N -4.145432 0.011514 -1.536735 H -3.775334 -0.584668 -0.821644 C -5.401551 -0.431873 -2.163301 H -6.035582 0.421307 -2.352793 H -5.162748 -1.013514 -3.071328 H -5.895156 -1.108098 -1.473854 NMA-30water-NPT-pos-1_02494 FINAL SINGLE POINT ENERGY -248.226945462440 Magnitude (Debye) : 4.28454 C -1.910233 0.771061 -1.753250 H -1.678098 0.146343 -0.939910 H -1.433037 1.801906 -1.623605 H -1.440382 0.226767 -2.604673 C -3.364619 0.855242 -2.135769 O -3.729102 1.406786 -3.184489 N -4.147928 0.007038 -1.535532 H -3.782201 -0.608640 -0.824058 C -5.405704 -0.432411 -2.172841 H -6.044939 0.409736 -2.345955 H -5.166802 -1.000484 -3.075658 H -5.926596 -1.109756 -1.481929 NMA-30water-NPT-pos-1_02495 FINAL SINGLE POINT ENERGY -248.227907219988 Magnitude (Debye) : 4.22638 C -1.906021 0.769913 -1.748781 H -1.664918 0.163714 -0.926313 H -1.439782 1.780222 -1.628856 H -1.438637 0.179388 -2.564315 C -3.364388 0.850796 -2.144987 O -3.727792 1.405962 -3.185074 N -4.151605 0.001813 -1.533707 H -3.790544 -0.631320 -0.826980 C -5.409683 -0.433529 -2.181671 H -6.055134 0.401444 -2.342540 H -5.172815 -0.984445 -3.079207 H -5.955231 -1.108390 -1.492336 NMA-30water-NPT-pos-1_02496 FINAL SINGLE POINT ENERGY -248.229164970114 Magnitude (Debye) : 4.14892 C -1.901427 0.769646 -1.745509 H -1.653817 0.176362 -0.898220 H -1.449178 1.749684 -1.637918 H -1.438676 0.140369 -2.523735 C -3.363227 0.845541 -2.154826 O -3.726076 1.405237 -3.185861 N -4.156391 -0.004110 -1.531334 H -3.800656 -0.650676 -0.832123 C -5.413653 -0.435229 -2.189352 H -6.066488 0.398194 -2.343057 H -5.179894 -0.967829 -3.085122 H -5.978676 -1.103254 -1.506654 NMA-30water-NPT-pos-1_02497 FINAL SINGLE POINT ENERGY -248.229464645613 Magnitude (Debye) : 4.06322 C -1.896831 0.769319 -1.743030 H -1.646941 0.187106 -0.859097 H -1.457001 1.719021 -1.650615 H -1.439280 0.109562 -2.485574 C -3.361115 0.839172 -2.164765 O -3.724021 1.404687 -3.186947 N -4.162183 -0.010566 -1.528585 H -3.812192 -0.665868 -0.839952 C -5.417761 -0.437286 -2.195608 H -6.078100 0.400072 -2.347496 H -5.187109 -0.952845 -3.096219 H -5.995785 -1.094941 -1.525023 NMA-30water-NPT-pos-1_02498 FINAL SINGLE POINT ENERGY -248.229061071009 Magnitude (Debye) : 3.98257 C -1.892663 0.767781 -1.740737 H -1.646622 0.199995 -0.815308 H -1.458205 1.698917 -1.666433 H -1.439004 0.085826 -2.452210 C -3.358071 0.831425 -2.174311 O -3.721665 1.404347 -3.188396 N -4.168874 -0.017289 -1.525728 H -3.824157 -0.677472 -0.849576 C -5.422092 -0.439345 -2.200443 H -6.088077 0.405721 -2.355441 H -5.193894 -0.940650 -3.113579 H -6.006815 -1.085325 -1.546159 NMA-30water-NPT-pos-1_02499 FINAL SINGLE POINT ENERGY -248.229854994731 Magnitude (Debye) : 3.91899 C -1.889272 0.764220 -1.738026 H -1.654468 0.218412 -0.773390 H -1.449257 1.696949 -1.685082 H -1.436431 0.067444 -2.425414 C -3.354171 0.822125 -2.183058 O -3.719027 1.404219 -3.190235 N -4.176369 -0.023955 -1.523095 H -3.835136 -0.687211 -0.859118 C -5.426621 -0.441032 -2.204180 H -6.094236 0.413100 -2.366225 H -5.200257 -0.931005 -3.135757 H -6.013349 -1.077271 -1.567642 NMA-30water-NPT-pos-1_02500 FINAL SINGLE POINT ENERGY -248.232173123317 Magnitude (Debye) : 3.88060 C -1.886719 0.758652 -1.734435 H -1.670965 0.244234 -0.738440 H -1.430779 1.712015 -1.706799 H -1.430445 0.052729 -2.406036 C -3.349539 0.811206 -2.190735 O -3.716111 1.404267 -3.192442 N -4.184564 -0.030244 -1.521008 H -3.843748 -0.697161 -0.866544 C -5.431221 -0.442035 -2.207368 H -6.094860 0.420297 -2.379064 H -5.206641 -0.922714 -3.159279 H -6.017814 -1.073989 -1.586577 NMA-30water-NPT-pos-1_02501 FINAL SINGLE POINT ENERGY -248.234516956034 Magnitude (Debye) : 3.86900 C -1.884781 0.751815 -1.729755 H -1.695501 0.277713 -0.713489 H -1.407308 1.735132 -1.731820 H -1.420521 0.040601 -2.393761 C -3.344351 0.798729 -2.197228 O -3.712914 1.404423 -3.194936 N -4.193327 -0.035926 -1.519698 H -3.849218 -0.708637 -0.870732 C -5.435740 -0.442176 -2.210579 H -6.089205 0.426086 -2.393141 H -5.213576 -0.914443 -3.180062 H -6.022509 -1.077945 -1.600680 NMA-30water-NPT-pos-1_02502 FINAL SINGLE POINT ENERGY -248.236058965055 Magnitude (Debye) : 3.87828 C -1.883148 0.744636 -1.724115 H -1.726554 0.317606 -0.699202 H -1.384489 1.755544 -1.759764 H -1.406902 0.030865 -2.387051 C -3.338822 0.784862 -2.202584 O -3.709430 1.404590 -3.197578 N -4.202468 -0.040917 -1.519244 H -3.851754 -0.721388 -0.872144 C -5.440104 -0.441468 -2.214205 H -6.077718 0.430200 -2.407680 H -5.221354 -0.905388 -3.194820 H -6.028469 -1.089680 -1.609373 NMA-30water-NPT-pos-1_02503 FINAL SINGLE POINT ENERGY -248.236551334054 Magnitude (Debye) : 3.89793 C -1.881589 0.737861 -1.717974 H -1.761914 0.361387 -0.693642 H -1.366925 1.765180 -1.789619 H -1.390532 0.024004 -2.383430 C -3.333186 0.769862 -2.206982 O -3.705647 1.404647 -3.200179 N -4.211747 -0.045261 -1.519587 H -3.852442 -0.733755 -0.872587 C -5.444355 -0.440140 -2.218352 H -6.061980 0.433370 -2.422006 H -5.229861 -0.895554 -3.201931 H -6.034987 -1.107344 -1.614108 NMA-30water-NPT-pos-1_02504 FINAL SINGLE POINT ENERGY -248.235973769520 Magnitude (Debye) : 3.91787 C -1.879996 0.731975 -1.712041 H -1.799014 0.405668 -0.692296 H -1.357521 1.759827 -1.820062 H -1.372745 0.020623 -2.380040 C -3.327685 0.754047 -2.210692 O -3.701544 1.404449 -3.202516 N -4.220893 -0.049066 -1.520596 H -3.852732 -0.743616 -0.874269 C -5.448612 -0.438555 -2.222867 H -6.044385 0.437113 -2.435589 H -5.238525 -0.885757 -3.201762 H -6.040222 -1.127382 -1.617593 NMA-30water-NPT-pos-1_02505 FINAL SINGLE POINT ENERGY -248.234886516196 Magnitude (Debye) : 3.93226 C -1.878371 0.727204 -1.707117 H -1.835367 0.446928 -0.689090 H -1.357481 1.738931 -1.849795 H -1.354864 0.020852 -2.374236 C -3.322541 0.737760 -2.214022 O -3.697091 1.403837 -3.204361 N -4.229642 -0.052422 -1.522140 H -3.853863 -0.749450 -0.878817 C -5.452992 -0.437072 -2.227441 H -6.027585 0.443188 -2.448024 H -5.246387 -0.877463 -3.196569 H -6.042321 -1.145856 -1.622547 NMA-30water-NPT-pos-1_02506 FINAL SINGLE POINT ENERGY -248.234008355025 Magnitude (Debye) : 3.93999 C -1.876819 0.723491 -1.703817 H -1.868967 0.482500 -0.678959 H -1.366322 1.705378 -1.877831 H -1.337862 0.023937 -2.364057 C -3.317945 0.721344 -2.217270 O -3.692239 1.402646 -3.205496 N -4.237760 -0.055358 -1.524135 H -3.856471 -0.750983 -0.886700 C -5.457564 -0.435909 -2.231722 H -6.013778 0.452784 -2.458942 H -5.252272 -0.872460 -3.189923 H -6.040270 -1.159589 -1.630749 NMA-30water-NPT-pos-1_02507 FINAL SINGLE POINT ENERGY -248.232951315428 Magnitude (Debye) : 3.94318 C -1.875573 0.720455 -1.702280 H -1.898329 0.511221 -0.660895 H -1.381765 1.665523 -1.903805 H -1.322143 0.028105 -2.348507 C -3.314042 0.705117 -2.220684 O -3.686933 1.400719 -3.205746 N -4.245066 -0.057830 -1.526568 H -3.860445 -0.749349 -0.897098 C -5.462339 -0.435073 -2.235450 H -6.004162 0.465767 -2.467917 H -5.255097 -0.872316 -3.185564 H -6.034280 -1.166849 -1.642598 NMA-30water-NPT-pos-1_02508 FINAL SINGLE POINT ENERGY -248.230824013762 Magnitude (Debye) : 3.94505 C -1.875031 0.717418 -1.702094 H -1.922198 0.533236 -0.638659 H -1.399770 1.628928 -1.928272 H -1.307483 0.030734 -2.327599 C -3.310937 0.689353 -2.224446 O -3.681138 1.397928 -3.204997 N -4.251456 -0.059735 -1.529489 H -3.865055 -0.746785 -0.908194 C -5.467264 -0.434375 -2.238583 H -5.998830 0.480476 -2.474479 H -5.254259 -0.877728 -3.185913 H -6.025835 -1.167640 -1.657054 NMA-30water-NPT-pos-1_02509 FINAL SINGLE POINT ENERGY -248.228465866949 Magnitude (Debye) : 3.94785 C -1.875690 0.713610 -1.702534 H -1.939410 0.549294 -0.618407 H -1.415540 1.606269 -1.952624 H -1.293168 0.028893 -2.302135 C -3.308693 0.674272 -2.228663 O -3.674849 1.394197 -3.203215 N -4.256895 -0.060970 -1.532973 H -3.869337 -0.745852 -0.917859 C -5.472211 -0.433515 -2.241364 H -5.997122 0.494253 -2.478260 H -5.249911 -0.888067 -3.190992 H -6.017495 -1.163666 -1.671863 NMA-30water-NPT-pos-1_02510 FINAL SINGLE POINT ENERGY -248.228107743186 Magnitude (Debye) : 3.95161 C -1.877895 0.708558 -1.702942 H -1.949076 0.560270 -0.605661 H -1.426042 1.604250 -1.977979 H -1.278374 0.020213 -2.273219 C -3.307335 0.660030 -2.233377 O -3.668116 1.389509 -3.200445 N -4.261394 -0.061495 -1.537054 H -3.872666 -0.748361 -0.924604 C -5.476985 -0.432199 -2.244262 H -5.998164 0.504386 -2.479177 H -5.242960 -0.901503 -3.198579 H -6.012376 -1.157813 -1.684098 NMA-30water-NPT-pos-1_02511 FINAL SINGLE POINT ENERGY -248.229829144520 Magnitude (Debye) : 3.95464 C -1.881594 0.702411 -1.703049 H -1.950851 0.567016 -0.603508 H -1.432180 1.620983 -2.003608 H -1.262723 0.003810 -2.241714 C -3.306840 0.646723 -2.238562 O -3.661030 1.383915 -3.196803 N -4.264975 -0.061393 -1.541668 H -3.875206 -0.754507 -0.928319 C -5.481378 -0.430247 -2.247781 H -6.001311 0.508983 -2.477546 H -5.234781 -0.915636 -3.205415 H -6.013217 -1.152985 -1.691132 NMA-30water-NPT-pos-1_02512 FINAL SINGLE POINT ENERGY -248.231669959456 Magnitude (Debye) : 3.95447 C -1.886368 0.695773 -1.703038 H -1.945074 0.570331 -0.611977 H -1.437744 1.647508 -2.026903 H -1.246732 -0.019256 -2.208000 C -3.307128 0.634384 -2.244123 O -3.653715 1.377526 -3.192462 N -4.267653 -0.060866 -1.546646 H -3.877892 -0.762843 -0.930267 C -5.485252 -0.427703 -2.252251 H -6.006392 0.507505 -2.474084 H -5.226838 -0.928221 -3.208583 H -6.021255 -1.150589 -1.691779 NMA-30water-NPT-pos-1_02513 FINAL SINGLE POINT ENERGY -248.232238964887 Magnitude (Debye) : 3.94858 C -1.891666 0.689259 -1.703387 H -1.932751 0.570914 -0.628027 H -1.446566 1.673371 -2.044908 H -1.231806 -0.046316 -2.172194 C -3.308064 0.622985 -2.249896 O -3.646313 1.370502 -3.187645 N -4.269459 -0.060181 -1.551765 H -3.881954 -0.771090 -0.932349 C -5.488593 -0.424866 -2.257707 H -6.013764 0.500895 -2.469826 H -5.220374 -0.937685 -3.206416 H -6.035623 -1.149701 -1.686894 NMA-30water-NPT-pos-1_02514 FINAL SINGLE POINT ENERGY -248.231597770185 Magnitude (Debye) : 3.93550 C -1.896982 0.683248 -1.704684 H -1.915378 0.569341 -0.646095 H -1.460902 1.690408 -2.055562 H -1.219769 -0.073984 -2.134642 C -3.309455 0.612442 -2.255645 O -3.638969 1.363041 -3.182615 N -4.270467 -0.059585 -1.556812 H -3.888330 -0.777199 -0.936176 C -5.491492 -0.422195 -2.263895 H -6.024153 0.491289 -2.465973 H -5.216206 -0.943390 -3.198883 H -6.053769 -1.147667 -1.678915 NMA-30water-NPT-pos-1_02515 FINAL SINGLE POINT ENERGY -248.230765171342 Magnitude (Debye) : 3.91695 C -1.901943 0.677866 -1.707433 H -1.894671 0.566123 -0.659639 H -1.481223 1.693825 -2.058081 H -1.212230 -0.099112 -2.096304 C -3.311065 0.602619 -2.261067 O -3.631824 1.355366 -3.177669 N -4.270802 -0.059257 -1.561636 H -3.897286 -0.780133 -0.942427 C -5.494089 -0.420122 -2.270373 H -6.038292 0.481301 -2.463677 H -5.214604 -0.945729 -3.187631 H -6.072539 -1.141558 -1.670734 NMA-30water-NPT-pos-1_02516 FINAL SINGLE POINT ENERGY -248.230615374369 Magnitude (Debye) : 3.89811 C -1.906334 0.673021 -1.711827 H -1.872356 0.561848 -0.663852 H -1.506458 1.682262 -2.052956 H -1.210107 -0.119474 -2.058829 C -3.312635 0.593346 -2.265814 O -3.625003 1.347713 -3.173126 N -4.270645 -0.059278 -1.566170 H -3.908312 -0.780209 -0.950592 C -5.496541 -0.418878 -2.276630 H -6.056384 0.473063 -2.463826 H -5.215297 -0.946048 -3.175707 H -6.089181 -1.129412 -1.664688 NMA-30water-NPT-pos-1_02517 FINAL SINGLE POINT ENERGY -248.230507607969 Magnitude (Debye) : 3.88635 C -1.910113 0.668404 -1.717568 H -1.850180 0.557318 -0.658136 H -1.534180 1.657927 -2.041930 H -1.213371 -0.134120 -2.024382 C -3.313917 0.584436 -2.269530 O -3.618618 1.340321 -3.169303 N -4.270229 -0.059639 -1.570436 H -3.920268 -0.778981 -0.959106 C -5.499015 -0.418406 -2.282194 H -6.077648 0.467424 -2.466910 H -5.217630 -0.946306 -3.166857 H -6.101953 -1.110817 -1.661988 NMA-30water-NPT-pos-1_02518 FINAL SINGLE POINT ENERGY -248.228834228591 Magnitude (Debye) : 3.88849 C -1.913396 0.663483 -1.723885 H -1.830027 0.553482 -0.646143 H -1.560696 1.626944 -2.027996 H -1.221016 -0.143449 -1.995352 C -3.314708 0.575723 -2.271908 O -3.612773 1.333412 -3.166496 N -4.269816 -0.060279 -1.574511 H -3.931757 -0.778651 -0.965862 C -5.501672 -0.418407 -2.286767 H -6.100235 0.463821 -2.473039 H -5.220927 -0.948373 -3.164308 H -6.110399 -1.087008 -1.662515 NMA-30water-NPT-pos-1_02519 FINAL SINGLE POINT ENERGY -248.225368493386 Magnitude (Debye) : 3.90752 C -1.916439 0.657532 -1.729779 H -1.813825 0.551159 -0.633423 H -1.581375 1.599052 -2.015132 H -1.231201 -0.149061 -1.974036 C -3.314880 0.567096 -2.272752 O -3.607559 1.327169 -3.164933 N -4.269668 -0.061153 -1.578473 H -3.941650 -0.781051 -0.969080 C -5.504612 -0.418475 -2.290321 H -6.121639 0.460865 -2.482073 H -5.224952 -0.953188 -3.169383 H -6.115388 -1.060655 -1.664854 NMA-30water-NPT-pos-1_02520 FINAL SINGLE POINT ENERGY -248.222380178816 Magnitude (Debye) : 3.94108 C -1.919539 0.649872 -1.734342 H -1.803236 0.550798 -0.624914 H -1.591869 1.584579 -2.007215 H -1.241574 -0.153349 -1.962365 C -3.314383 0.558541 -2.272016 O -3.603049 1.321711 -3.164749 N -4.269998 -0.062309 -1.582332 H -3.949553 -0.786621 -0.968173 C -5.507821 -0.418246 -2.293131 H -6.139348 0.457184 -2.493772 H -5.230124 -0.960292 -3.180800 H -6.118861 -1.035349 -1.666630 NMA-30water-NPT-pos-1_02521 FINAL SINGLE POINT ENERGY -248.222006662423 Magnitude (Debye) : 3.98361 C -1.922842 0.640334 -1.737025 H -1.799360 0.552400 -0.623630 H -1.590282 1.588120 -2.006140 H -1.249797 -0.158775 -1.961673 C -3.313243 0.550158 -2.269828 O -3.599283 1.317072 -3.165954 N -4.270952 -0.063899 -1.586007 H -3.955908 -0.794080 -0.964018 C -5.511190 -0.417499 -2.295654 H -6.151421 0.452059 -2.507871 H -5.237315 -0.968154 -3.195230 H -6.123133 -1.014678 -1.665260 NMA-30water-NPT-pos-1_02522 FINAL SINGLE POINT ENERGY -248.223387910503 Magnitude (Debye) : 4.02943 C -1.926193 0.629501 -1.737756 H -1.802567 0.555552 -0.630312 H -1.578380 1.604707 -2.010906 H -1.254267 -0.166924 -1.972492 C -3.311547 0.542160 -2.266464 O -3.596266 1.313204 -3.168443 N -4.272599 -0.066137 -1.589358 H -3.961672 -0.801074 -0.958423 C -5.514602 -0.416206 -2.298322 H -6.156848 0.445699 -2.524096 H -5.247385 -0.974989 -3.208690 H -6.129802 -1.001033 -1.659117 NMA-30water-NPT-pos-1_02523 FINAL SINGLE POINT ENERGY -248.224577986949 Magnitude (Debye) : 4.07286 C -1.929197 0.618309 -1.736857 H -1.812444 0.559472 -0.643418 H -1.560240 1.623712 -2.018849 H -1.254795 -0.177726 -1.994343 C -3.309435 0.534828 -2.262303 O -3.593967 1.309979 -3.172019 N -4.274960 -0.069209 -1.592255 H -3.967835 -0.805290 -0.953206 C -5.518020 -0.414541 -2.301355 H -6.155655 0.439208 -2.542153 H -5.260777 -0.979506 -3.217861 H -6.138835 -0.994716 -1.648494 NMA-30water-NPT-pos-1_02524 FINAL SINGLE POINT ENERGY -248.224931278810 Magnitude (Debye) : 4.10793 C -1.931386 0.607524 -1.734897 H -1.827837 0.563078 -0.659260 H -1.540117 1.635109 -2.027315 H -1.252772 -0.189369 -2.025630 C -3.307086 0.528468 -2.257773 O -3.592327 1.307219 -3.176424 N -4.278004 -0.073207 -1.594630 H -3.975040 -0.805368 -0.949438 C -5.521511 -0.412815 -2.304698 H -6.148785 0.434343 -2.561705 H -5.277316 -0.981335 -3.220892 H -6.148586 -0.994013 -1.635612 NMA-30water-NPT-pos-1_02525 FINAL SINGLE POINT ENERGY -248.224928975438 Magnitude (Debye) : 4.13012 C -1.932336 0.597546 -1.732585 H -1.847023 0.565097 -0.672592 H -1.521328 1.632452 -2.034384 H -1.250620 -0.199066 -2.063754 C -3.304705 0.523361 -2.253290 O -3.591257 1.304717 -3.181367 N -4.281659 -0.078096 -1.596512 H -3.983403 -0.801349 -0.947046 C -5.525180 -0.411357 -2.308074 H -6.137740 0.433081 -2.582334 H -5.296187 -0.981143 -3.217719 H -6.156728 -0.996116 -1.623637 NMA-30water-NPT-pos-1_02526 FINAL SINGLE POINT ENERGY -248.225517111719 Magnitude (Debye) : 4.13824 C -1.931751 0.588466 -1.730613 H -1.868048 0.564227 -0.678187 H -1.505982 1.613231 -2.038931 H -1.250878 -0.204189 -2.105495 C -3.302517 0.519720 -2.249215 O -3.590651 1.302270 -3.186556 N -4.285810 -0.083716 -1.598025 H -3.992531 -0.794639 -0.944821 C -5.529123 -0.410383 -2.311097 H -6.124068 0.437018 -2.603464 H -5.316059 -0.980549 -3.210012 H -6.161351 -0.998188 -1.615461 NMA-30water-NPT-pos-1_02527 FINAL SINGLE POINT ENERGY -248.227205019996 Magnitude (Debye) : 4.13510 C -1.929509 0.580159 -1.729428 H -1.889093 0.559267 -0.673318 H -1.494917 1.578602 -2.040582 H -1.255433 -0.203212 -2.147529 C -3.300762 0.517675 -2.245830 O -3.590406 1.299702 -3.191720 N -4.290316 -0.089818 -1.599366 H -4.001727 -0.787497 -0.940810 C -5.533413 -0.409916 -2.313400 H -6.108850 0.446742 -2.624266 H -5.335355 -0.981787 -3.200716 H -6.161671 -0.998097 -1.612852 NMA-30water-NPT-pos-1_02528 FINAL SINGLE POINT ENERGY -248.229026523747 Magnitude (Debye) : 4.12482 C -1.925715 0.572323 -1.729048 H -1.908614 0.549200 -0.659514 H -1.487536 1.533321 -2.039751 H -1.265089 -0.196235 -2.186951 C -3.299684 0.517269 -2.243330 O -3.590435 1.296885 -3.196632 N -4.295012 -0.096141 -1.600748 H -4.010339 -0.782089 -0.933138 C -5.538085 -0.409782 -2.314752 H -6.092459 0.461481 -2.643645 H -5.352604 -0.987053 -3.193073 H -6.158314 -0.994779 -1.616051 NMA-30water-NPT-pos-1_02529 FINAL SINGLE POINT ENERGY -248.229367650466 Magnitude (Debye) : 4.11063 C -1.920749 0.564484 -1.729085 H -1.925234 0.533278 -0.641885 H -1.481596 1.485724 -2.037749 H -1.279424 -0.185125 -2.221724 C -3.299507 0.518457 -2.241822 O -3.590675 1.293742 -3.201112 N -4.299713 -0.102489 -1.602318 H -4.018149 -0.779430 -0.921001 C -5.543116 -0.409690 -2.315173 H -6.074710 0.479257 -2.660367 H -5.366805 -0.997622 -3.189298 H -6.153292 -0.988366 -1.623690 NMA-30water-NPT-pos-1_02530 FINAL SINGLE POINT ENERGY -248.228009200658 Magnitude (Debye) : 4.09321 C -1.915250 0.556059 -1.728939 H -1.937656 0.511131 -0.626625 H -1.473429 1.446650 -2.036596 H -1.296886 -0.173282 -2.250984 C -3.300409 0.521122 -2.241317 O -3.591098 1.290256 -3.205042 N -4.304219 -0.108781 -1.604112 H -4.025547 -0.778873 -0.905247 C -5.548382 -0.409343 -2.314975 H -6.055275 0.497495 -2.673329 H -5.377628 -1.013170 -3.189563 H -6.149717 -0.980072 -1.633042 NMA-30water-NPT-pos-1_02531 FINAL SINGLE POINT ENERGY -248.227058852409 Magnitude (Debye) : 4.07161 C -1.909942 0.546603 -1.728067 H -1.944743 0.482830 -0.618706 H -1.459523 1.425664 -2.037959 H -1.315173 -0.164929 -2.275062 C -3.302499 0.525087 -2.241739 O -3.591700 1.286455 -3.208368 N -4.308328 -0.115028 -1.606069 H -4.033335 -0.778535 -0.888061 C -5.553677 -0.408540 -2.314671 H -6.034101 0.513772 -2.681828 H -5.385357 -1.031806 -3.192027 H -6.151108 -0.971703 -1.640756 NMA-30water-NPT-pos-1_02532 FINAL SINGLE POINT ENERGY -248.228322833739 Magnitude (Debye) : 4.04522 C -1.905328 0.536183 -1.726251 H -1.945675 0.448882 -0.620673 H -1.439217 1.425516 -2.041412 H -1.331910 -0.163913 -2.295066 C -3.305796 0.530124 -2.242926 O -3.592499 1.282407 -3.211095 N -4.311865 -0.121267 -1.608092 H -4.042300 -0.776296 -0.872003 C -5.558777 -0.407238 -2.314768 H -6.011644 0.526435 -2.685747 H -5.390653 -1.050807 -3.193840 H -6.160246 -0.964683 -1.644110 NMA-30water-NPT-pos-1_02533 FINAL SINGLE POINT ENERGY -248.230732573873 Magnitude (Debye) : 4.01504 C -1.901514 0.525410 -1.723728 H -1.940071 0.410093 -0.632235 H -1.415678 1.440524 -2.043991 H -1.345517 -0.172357 -2.312046 C -3.310228 0.535969 -2.244634 O -3.593520 1.278200 -3.213278 N -4.314702 -0.127506 -1.610106 H -4.052844 -0.770693 -0.859006 C -5.563525 -0.405587 -2.315548 H -5.988909 0.534980 -2.685603 H -5.394282 -1.067540 -3.192345 H -6.177969 -0.959028 -1.642293 NMA-30water-NPT-pos-1_02534 FINAL SINGLE POINT ENERGY -248.232489561125 Magnitude (Debye) : 3.98225 C -1.898306 0.515043 -1.721104 H -1.928034 0.367331 -0.650340 H -1.393788 1.460913 -2.041863 H -1.355780 -0.189862 -2.326206 C -3.315632 0.542321 -2.246546 O -3.594779 1.273938 -3.215005 N -4.316751 -0.133691 -1.612095 H -4.064796 -0.761395 -0.849745 C -5.567870 -0.403906 -2.316967 H -5.967321 0.540123 -2.682491 H -5.396927 -1.080130 -3.185899 H -6.202751 -0.953077 -1.636767 NMA-30water-NPT-pos-1_02535 FINAL SINGLE POINT ENERGY -248.233178808689 Magnitude (Debye) : 3.94875 C -1.895427 0.505622 -1.719157 H -1.910104 0.321263 -0.669858 H -1.377685 1.477664 -2.032088 H -1.363715 -0.213778 -2.336789 C -3.321776 0.548849 -2.248288 O -3.596280 1.269735 -3.216385 N -4.317969 -0.139701 -1.614119 H -4.077432 -0.749260 -0.843431 C -5.571841 -0.402566 -2.318707 H -5.948468 0.543548 -2.677901 H -5.399088 -1.087811 -3.174253 H -6.231399 -0.944251 -1.630397 NMA-30water-NPT-pos-1_02536 FINAL SINGLE POINT ENERGY -248.233704637950 Magnitude (Debye) : 3.91859 C -1.892661 0.497393 -1.718603 H -1.887129 0.272315 -0.685307 H -1.369768 1.484609 -2.013251 H -1.370883 -0.240287 -2.342697 C -3.328394 0.555205 -2.249468 O -3.598026 1.265718 -3.217547 N -4.318361 -0.145370 -1.616306 H -4.089665 -0.736024 -0.838062 C -5.575505 -0.401847 -2.320318 H -5.933767 0.547278 -2.673434 H -5.401055 -1.091039 -3.158621 H -6.260306 -0.930186 -1.626110 NMA-30water-NPT-pos-1_02537 FINAL SINGLE POINT ENERGY -248.235104878530 Magnitude (Debye) : 3.89841 C -1.889929 0.490335 -1.719822 H -1.860176 0.221042 -0.693446 H -1.370639 1.478801 -1.985395 H -1.378648 -0.265599 -2.343290 C -3.335223 0.561053 -2.249713 O -3.600027 1.262023 -3.218633 N -4.317980 -0.150531 -1.618803 H -4.100373 -0.723620 -0.831185 C -5.578953 -0.401815 -2.321352 H -5.924102 0.552800 -2.670448 H -5.402930 -1.091407 -3.141496 H -6.286483 -0.909517 -1.625909 NMA-30water-NPT-pos-1_02538 FINAL SINGLE POINT ENERGY -248.237032762163 Magnitude (Debye) : 3.89471 C -1.887309 0.484171 -1.722686 H -1.830597 0.168756 -0.695042 H -1.379191 1.460570 -1.949809 H -1.387733 -0.286799 -2.338901 C -3.342027 0.566092 -2.248718 O -3.602307 1.258783 -3.219776 N -4.316915 -0.155084 -1.621699 H -4.108788 -0.713296 -0.821071 C -5.582277 -0.402270 -2.321470 H -5.919574 0.560331 -2.669790 H -5.404695 -1.091262 -3.126116 H -6.308160 -0.882175 -1.630400 NMA-30water-NPT-pos-1_02539 FINAL SINGLE POINT ENERGY -248.237714388861 Magnitude (Debye) : 3.91144 C -1.885039 0.478360 -1.726619 H -1.800158 0.117722 -0.694146 H -1.392594 1.433747 -1.908786 H -1.398062 -0.302279 -2.331004 C -3.348601 0.570097 -2.246285 O -3.604898 1.256107 -3.221081 N -4.315278 -0.159037 -1.624957 H -4.114728 -0.704992 -0.807725 C -5.585546 -0.402807 -2.320523 H -5.919494 0.568686 -2.671753 H -5.406365 -1.092948 -3.115504 H -6.325041 -0.849363 -1.638690 NMA-30water-NPT-pos-1_02540 FINAL SINGLE POINT ENERGY -248.235847240523 Magnitude (Debye) : 3.94854 C -1.883510 0.472132 -1.730834 H -1.770983 0.070644 -0.695632 H -1.406369 1.405706 -1.865238 H -1.408793 -0.311851 -2.322121 C -3.354780 0.572944 -2.242360 O -3.607832 1.254059 -3.222599 N -4.313199 -0.162507 -1.628407 H -4.118556 -0.697450 -0.792955 C -5.588752 -0.402958 -2.318613 H -5.922610 0.575838 -2.676255 H -5.408199 -1.097822 -3.111292 H -6.338303 -0.813321 -1.648545 NMA-30water-NPT-pos-1_02541 FINAL SINGLE POINT ENERGY -248.232483132503 Magnitude (Debye) : 4.00240 C -1.883199 0.464668 -1.734591 H -1.745283 0.029871 -0.703109 H -1.415247 1.385847 -1.821943 H -1.418486 -0.316560 -2.315531 C -3.360426 0.574631 -2.237045 O -3.611129 1.252642 -3.224305 N -4.310832 -0.165665 -1.631811 H -4.120904 -0.688965 -0.779443 C -5.591786 -0.402353 -2.316087 H -5.927437 0.579778 -2.683083 H -5.410828 -1.105611 -3.112966 H -6.350238 -0.776885 -1.656864 NMA-30water-NPT-pos-1_02542 FINAL SINGLE POINT ENERGY -248.230181979241 Magnitude (Debye) : 4.06739 C -1.884475 0.455474 -1.737371 H -1.725036 -0.003178 -0.717999 H -1.415481 1.381057 -1.780696 H -1.425420 -0.318124 -2.314774 C -3.365416 0.575271 -2.230592 O -3.614782 1.251790 -3.226092 N -4.308350 -0.168681 -1.634946 H -4.122373 -0.678213 -0.769505 C -5.594470 -0.400809 -2.313420 H -5.932546 0.579216 -2.692074 H -5.415161 -1.114620 -3.118097 H -6.363339 -0.742795 -1.660585 NMA-30water-NPT-pos-1_02543 FINAL SINGLE POINT ENERGY -248.229610694834 Magnitude (Debye) : 4.13706 C -1.887363 0.444747 -1.738947 H -1.711700 -0.028302 -0.739442 H -1.407329 1.390692 -1.742282 H -1.428103 -0.318023 -2.322886 C -3.369626 0.575079 -2.223365 O -3.618749 1.251374 -3.227768 N -4.305925 -0.171680 -1.637658 H -4.123341 -0.664778 -0.764177 C -5.596649 -0.398347 -2.311014 H -5.936765 0.573950 -2.703179 H -5.422091 -1.122610 -3.123363 H -6.378941 -0.712970 -1.657848 NMA-30water-NPT-pos-1_02544 FINAL SINGLE POINT ENERGY -248.229201505690 Magnitude (Debye) : 4.20339 C -1.891529 0.433261 -1.739359 H -1.706014 -0.046618 -0.764523 H -1.394740 1.407082 -1.707365 H -1.425908 -0.316478 -2.341506 C -3.372930 0.574323 -2.215803 O -3.622943 1.251228 -3.229081 N -4.303709 -0.174723 -1.639888 H -4.123916 -0.649298 -0.762831 C -5.598281 -0.395144 -2.309049 H -5.939299 0.564893 -2.716463 H -5.432204 -1.127740 -3.125678 H -6.396213 -0.688115 -1.648789 NMA-30water-NPT-pos-1_02545 FINAL SINGLE POINT ENERGY -248.227927352443 Magnitude (Debye) : 4.25743 C -1.896486 0.421890 -1.738896 H -1.707894 -0.060513 -0.788748 H -1.382693 1.420809 -1.676969 H -1.419519 -0.312007 -2.370221 C -3.375220 0.573288 -2.208367 O -3.627260 1.251174 -3.229757 N -4.301835 -0.177806 -1.641680 H -4.123992 -0.633292 -0.763330 C -5.599468 -0.391455 -2.307450 H -5.939783 0.553854 -2.732054 H -5.445645 -1.129171 -3.122969 H -6.412372 -0.667911 -1.635348 NMA-30water-NPT-pos-1_02546 FINAL SINGLE POINT ENERGY -248.226502641790 Magnitude (Debye) : 4.29175 C -1.901778 0.411289 -1.738057 H -1.716519 -0.073278 -0.806972 H -1.375160 1.424748 -1.652195 H -1.410834 -0.301964 -2.406596 C -3.376434 0.572235 -2.201505 O -3.631600 1.251056 -3.229548 N -4.300418 -0.180890 -1.643141 H -4.123402 -0.618675 -0.762754 C -5.600402 -0.387513 -2.305968 H -5.938220 0.543078 -2.750037 H -5.462105 -1.127309 -3.114546 H -6.423934 -0.651511 -1.620278 NMA-30water-NPT-pos-1_02547 FINAL SINGLE POINT ENERGY -248.226388474565 Magnitude (Debye) : 4.30205 C -1.907053 0.401825 -1.737396 H -1.730701 -0.088217 -0.815119 H -1.374471 1.415249 -1.633791 H -1.402363 -0.283751 -2.446876 C -3.376575 0.571370 -2.195606 O -3.635885 1.250758 -3.228260 N -4.299541 -0.183935 -1.644369 H -4.122141 -0.607037 -0.758658 C -5.601289 -0.383455 -2.304293 H -5.934814 0.534627 -2.770269 H -5.480911 -1.123775 -3.101150 H -6.428064 -0.637966 -1.606092 NMA-30water-NPT-pos-1_02548 FINAL SINGLE POINT ENERGY -248.228214943667 Magnitude (Debye) : 4.28741 C -1.912085 0.393571 -1.737291 H -1.749398 -0.107385 -0.812242 H -1.381286 1.392067 -1.621884 H -1.396519 -0.255921 -2.486968 C -3.375716 0.570825 -2.190974 O -3.640061 1.250211 -3.225765 N -4.299239 -0.186941 -1.645374 H -4.120567 -0.599009 -0.750352 C -5.602294 -0.379273 -2.302146 H -5.929739 0.529768 -2.792167 H -5.501152 -1.121119 -3.084693 H -6.423408 -0.626442 -1.594371 NMA-30water-NPT-pos-1_02549 FINAL SINGLE POINT ENERGY -248.230785316442 Magnitude (Debye) : 4.24948 C -1.916790 0.386292 -1.737812 H -1.771971 -0.130820 -0.801439 H -1.394594 1.358244 -1.615827 H -1.395074 -0.218736 -2.523346 C -3.374008 0.570654 -2.187799 O -3.644101 1.249391 -3.222017 N -4.299488 -0.189950 -1.646053 H -4.119435 -0.594130 -0.739293 C -5.603513 -0.374825 -2.299368 H -5.923005 0.528622 -2.814590 H -5.521873 -1.122181 -3.067616 H -6.410433 -0.616316 -1.585430 NMA-30water-NPT-pos-1_02550 FINAL SINGLE POINT ENERGY -248.232131466738 Magnitude (Debye) : 4.19222 C -1.921284 0.379486 -1.738775 H -1.797940 -0.156906 -0.788606 H -1.411631 1.320141 -1.614099 H -1.398835 -0.174211 -2.553730 C -3.371665 0.570819 -2.186158 O -3.648001 1.248319 -3.217048 N -4.300218 -0.193017 -1.646248 H -4.119706 -0.591288 -0.728284 C -5.604943 -0.369923 -2.295993 H -5.914485 0.530268 -2.835937 H -5.542242 -1.129136 -3.051935 H -6.391403 -0.607206 -1.578241 NMA-30water-NPT-pos-1_02551 FINAL SINGLE POINT ENERGY -248.231453315682 Magnitude (Debye) : 4.12148 C -1.925901 0.372477 -1.739903 H -1.826592 -0.183447 -0.780063 H -1.428077 1.286935 -1.614323 H -1.407503 -0.125789 -2.577515 C -3.368943 0.571206 -2.186004 O -3.651775 1.247052 -3.210965 N -4.301330 -0.196177 -1.645833 H -4.122233 -0.589350 -0.720116 C -5.606478 -0.364440 -2.292278 H -5.904066 0.533202 -2.854458 H -5.561646 -1.142543 -3.038347 H -6.369994 -0.598959 -1.570631 NMA-30water-NPT-pos-1_02552 FINAL SINGLE POINT ENERGY -248.230259832980 Magnitude (Debye) : 4.04371 C -1.931090 0.364659 -1.740934 H -1.856810 -0.208606 -0.780667 H -1.439339 1.268076 -1.613677 H -1.419702 -0.077756 -2.595831 C -3.366103 0.571633 -2.187170 O -3.655436 1.245673 -3.203927 N -4.302695 -0.199410 -1.644777 H -4.127502 -0.587642 -0.716449 C -5.607919 -0.358398 -2.288621 H -5.891802 0.535925 -2.868635 H -5.579637 -1.161004 -3.025968 H -6.350404 -0.591517 -1.559932 NMA-30water-NPT-pos-1_02553 FINAL SINGLE POINT ENERGY -248.230302173126 Magnitude (Debye) : 3.96474 C -1.937154 0.355877 -1.741653 H -1.887122 -0.231422 -0.792870 H -1.443192 1.268309 -1.609801 H -1.433286 -0.034405 -2.611090 C -3.363380 0.571866 -2.189375 O -3.658984 1.244289 -3.196127 N -4.304164 -0.202644 -1.643167 H -4.135509 -0.586167 -0.717260 C -5.609057 -0.351985 -2.285389 H -5.878028 0.537441 -2.877523 H -5.595851 -1.181686 -3.012908 H -6.336006 -0.584635 -1.544133 NMA-30water-NPT-pos-1_02554 FINAL SINGLE POINT ENERGY -248.230875722918 Magnitude (Debye) : 3.88938 C -1.944052 0.346656 -1.741942 H -1.915887 -0.252078 -0.816401 H -1.441528 1.284286 -1.601621 H -1.445967 0.000878 -2.625923 C -3.360972 0.571645 -2.192252 O -3.662416 1.243032 -3.187788 N -4.305593 -0.205758 -1.641198 H -4.145779 -0.585591 -0.720852 C -5.609779 -0.345528 -2.282731 H -5.863400 0.537572 -2.880976 H -5.609973 -1.201322 -2.997199 H -6.328134 -0.577575 -1.523104 NMA-30water-NPT-pos-1_02555 FINAL SINGLE POINT ENERGY -248.230207826362 Magnitude (Debye) : 3.82198 C -1.951451 0.337960 -1.741900 H -1.941514 -0.272080 -0.848303 H -1.438909 1.307026 -1.589304 H -1.456102 0.026248 -2.641831 C -3.359039 0.570704 -2.195382 O -3.665743 1.242060 -3.179161 N -4.306867 -0.208615 -1.639131 H -4.157511 -0.586994 -0.724431 C -5.610128 -0.339427 -2.280497 H -5.848868 0.537035 -2.879705 H -5.621786 -1.217124 -2.977533 H -6.325850 -0.569064 -1.498963 NMA-30water-NPT-pos-1_02556 FINAL SINGLE POINT ENERGY -248.228208614122 Magnitude (Debye) : 3.76767 C -1.958910 0.330769 -1.741914 H -1.962670 -0.294212 -0.883470 H -1.439812 1.326991 -1.573667 H -1.463189 0.041448 -2.658375 C -3.357716 0.568788 -2.198341 O -3.668999 1.241550 -3.170516 N -4.307909 -0.211098 -1.637209 H -4.169807 -0.591393 -0.725264 C -5.610256 -0.334074 -2.278305 H -5.835543 0.537235 -2.875126 H -5.631217 -1.227367 -2.953633 H -6.326856 -0.557615 -1.475225 NMA-30water-NPT-pos-1_02557 FINAL SINGLE POINT ENERGY -248.226509057064 Magnitude (Debye) : 3.73238 C -1.966020 0.325808 -1.742547 H -1.978425 -0.321814 -0.916174 H -1.447125 1.337094 -1.555684 H -1.467754 0.047351 -2.673499 C -3.357115 0.565679 -2.200743 O -3.672239 1.241684 -3.162126 N -4.308676 -0.213156 -1.635558 H -4.181925 -0.599178 -0.722050 C -5.610352 -0.329743 -2.275686 H -5.824482 0.539746 -2.868962 H -5.638373 -1.231670 -2.926335 H -6.328739 -0.541976 -1.455436 NMA-30water-NPT-pos-1_02558 FINAL SINGLE POINT ENERGY -248.226766507379 Magnitude (Debye) : 3.72110 C -1.972467 0.323390 -1.744254 H -1.988273 -0.357068 -0.942598 H -1.461906 1.333467 -1.536222 H -1.470800 0.045406 -2.684635 C -3.357333 0.561219 -2.202276 O -3.675530 1.242629 -3.154244 N -4.309156 -0.214825 -1.634133 H -4.193370 -0.609795 -0.715687 C -5.610592 -0.326506 -2.272217 H -5.816440 0.545587 -2.862691 H -5.643552 -1.231069 -2.897477 H -6.329845 -0.521443 -1.442100 NMA-30water-NPT-pos-1_02559 FINAL SINGLE POINT ENERGY -248.228792801020 Magnitude (Debye) : 3.73520 C -1.978076 0.323295 -1.747143 H -1.992054 -0.399144 -0.962824 H -1.483514 1.315484 -1.515863 H -1.473247 0.037252 -2.689795 C -3.358462 0.555332 -2.202744 O -3.678945 1.244508 -3.147073 N -4.309370 -0.216217 -1.632753 H -4.203812 -0.621929 -0.708797 C -5.611118 -0.324181 -2.267624 H -5.811697 0.554602 -2.857088 H -5.647230 -1.227836 -2.869630 H -6.329653 -0.495967 -1.436159 NMA-30water-NPT-pos-1_02560 FINAL SINGLE POINT ENERGY -248.230700418426 Magnitude (Debye) : 3.77350 C -1.982839 0.324763 -1.750987 H -1.989945 -0.444013 -0.980282 H -1.509667 1.285874 -1.494668 H -1.475587 0.024536 -2.688197 C -3.360581 0.548047 -2.202086 O -3.682545 1.247380 -3.140744 N -4.309387 -0.217476 -1.631198 H -4.212920 -0.634076 -0.704393 C -5.612012 -0.322368 -2.261828 H -5.810020 0.565346 -2.852138 H -5.650007 -1.224926 -2.845579 H -6.328825 -0.466128 -1.436859 NMA-30water-NPT-pos-1_02561 FINAL SINGLE POINT ENERGY -248.230842746506 Magnitude (Debye) : 3.83270 C -1.986913 0.326625 -1.755435 H -1.982511 -0.486206 -0.999267 H -1.536456 1.250875 -1.471861 H -1.477750 0.008837 -2.680427 C -3.363743 0.539506 -2.200384 O -3.686360 1.251224 -3.135288 N -4.309307 -0.218738 -1.629296 H -4.220248 -0.645128 -0.704587 C -5.613274 -0.320588 -2.254953 H -5.810758 0.575568 -2.847352 H -5.652516 -1.224919 -2.827546 H -6.329031 -0.433011 -1.441939 NMA-30water-NPT-pos-1_02562 FINAL SINGLE POINT ENERGY -248.229440171580 Magnitude (Debye) : 3.90908 C -1.990578 0.327549 -1.760216 H -1.970717 -0.520903 -1.022801 H -1.558798 1.219467 -1.445665 H -1.479109 -0.008358 -2.668307 C -3.367943 0.529962 -2.197843 O -3.690372 1.255935 -3.130632 N -4.309248 -0.220099 -1.626965 H -4.225224 -0.654759 -0.709841 C -5.614805 -0.318457 -2.247292 H -5.813014 0.583000 -2.842240 H -5.655310 -1.228838 -2.816396 H -6.332505 -0.398005 -1.448171 NMA-30water-NPT-pos-1_02563 FINAL SINGLE POINT ENERGY -248.228371735147 Magnitude (Debye) : 3.99883 C -1.994106 0.326409 -1.765173 H -1.955823 -0.545180 -1.051774 H -1.572108 1.200039 -1.414053 H -1.478614 -0.025645 -2.654551 C -3.373111 0.519770 -2.194765 O -3.694524 1.261344 -3.126614 N -4.309347 -0.221610 -1.624227 H -4.227207 -0.663552 -0.718821 C -5.616471 -0.315812 -2.239219 H -5.815832 0.586052 -2.836715 H -5.658818 -1.235582 -2.811303 H -6.341266 -0.362569 -1.452360 NMA-30water-NPT-pos-1_02564 FINAL SINGLE POINT ENERGY -248.228371766764 Magnitude (Debye) : 4.09779 C -1.997557 0.322764 -1.770153 H -1.939216 -0.558476 -1.084916 H -1.574860 1.195076 -1.376846 H -1.475063 -0.041629 -2.642236 C -3.379105 0.509360 -2.191516 O -3.698739 1.267245 -3.123017 N -4.309765 -0.223282 -1.621181 H -4.225575 -0.672868 -0.728845 C -5.618196 -0.312720 -2.231057 H -5.818365 0.584219 -2.831261 H -5.663356 -1.242453 -2.810124 H -6.356110 -0.328056 -1.452561 NMA-30water-NPT-pos-1_02565 FINAL SINGLE POINT ENERGY -248.227770129333 Magnitude (Debye) : 4.20001 C -2.000693 0.317005 -1.774918 H -1.922222 -0.562659 -1.119114 H -1.569428 1.199361 -1.337248 H -1.467503 -0.054818 -2.634106 C -3.385718 0.499204 -2.188488 O -3.702938 1.273426 -3.119606 N -4.310681 -0.225121 -1.617940 H -4.219844 -0.684375 -0.736913 C -5.620042 -0.309393 -2.222958 H -5.819981 0.578157 -2.826893 H -5.669173 -1.246374 -2.810202 H -6.375944 -0.295693 -1.448819 NMA-30water-NPT-pos-1_02566 FINAL SINGLE POINT ENERGY -248.225470831954 Magnitude (Debye) : 4.29630 C -2.003138 0.309985 -1.779262 H -1.905904 -0.561782 -1.149973 H -1.560103 1.204157 -1.300663 H -1.455691 -0.063545 -2.631876 C -3.392692 0.489773 -2.186062 O -3.707057 1.279685 -3.116158 N -4.312277 -0.227163 -1.614541 H -4.209816 -0.699304 -0.741132 C -5.622208 -0.306070 -2.214886 H -5.820290 0.569458 -2.824937 H -5.676480 -1.245021 -2.809141 H -6.398035 -0.266618 -1.442883 NMA-30water-NPT-pos-1_02567 FINAL SINGLE POINT ENERGY -248.222734542515 Magnitude (Debye) : 4.37461 C -2.004554 0.302565 -1.783162 H -1.890929 -0.561219 -1.172777 H -1.550790 1.202032 -1.272306 H -1.440376 -0.066065 -2.635805 C -3.399740 0.481493 -2.184570 O -3.711052 1.285849 -3.112488 N -4.314708 -0.229506 -1.610884 H -4.195725 -0.717795 -0.741774 C -5.624967 -0.302933 -2.206692 H -5.819100 0.560159 -2.826660 H -5.685468 -1.237493 -2.805311 H -6.419019 -0.241860 -1.437159 NMA-30water-NPT-pos-1_02568 FINAL SINGLE POINT ENERGY -248.221692030510 Magnitude (Debye) : 4.42280 C -2.004718 0.295328 -1.786769 H -1.877648 -0.565810 -1.184020 H -1.544061 1.188829 -1.255712 H -1.423203 -0.060864 -2.644758 C -3.406589 0.474701 -2.184266 O -3.714903 1.291775 -3.108459 N -4.318069 -0.232297 -1.606757 H -4.178298 -0.738827 -0.741149 C -5.628589 -0.300037 -2.198218 H -5.816301 0.552073 -2.832802 H -5.696330 -1.224554 -2.798091 H -6.436003 -0.222197 -1.433673 NMA-30water-NPT-pos-1_02569 FINAL SINGLE POINT ENERGY -248.223242277215 Magnitude (Debye) : 4.43214 C -2.003537 0.288423 -1.790270 H -1.866395 -0.577590 -1.183023 H -1.541041 1.163824 -1.252224 H -1.406298 -0.047085 -2.656714 C -3.413009 0.469615 -2.185293 O -3.718610 1.297354 -3.103993 N -4.322374 -0.235671 -1.601942 H -4.158677 -0.760761 -0.742427 C -5.633280 -0.297279 -2.189379 H -5.811765 0.546179 -2.843167 H -5.709263 -1.208523 -2.787905 H -6.447293 -0.208007 -1.433452 NMA-30water-NPT-pos-1_02570 FINAL SINGLE POINT ENERGY -248.226211260618 Magnitude (Debye) : 4.40010 C -2.001041 0.281524 -1.793789 H -1.857726 -0.594884 -1.172418 H -1.541418 1.129547 -1.260793 H -1.391724 -0.024848 -2.669442 C -3.418830 0.466307 -2.187663 O -3.722171 1.302502 -3.099054 N -4.327533 -0.239687 -1.596310 H -4.138190 -0.782111 -0.748268 C -5.639126 -0.294421 -2.180199 H -5.805301 0.542381 -2.856475 H -5.724444 -1.192824 -2.776028 H -6.452701 -0.199160 -1.436267 NMA-30water-NPT-pos-1_02571 FINAL SINGLE POINT ENERGY -248.228517278583 Magnitude (Debye) : 4.33134 C -1.997427 0.273956 -1.797429 H -1.852295 -0.613643 -1.157022 H -1.543338 1.091715 -1.277880 H -1.381018 0.004646 -2.681159 C -3.423937 0.464702 -2.191245 O -3.725566 1.307162 -3.093619 N -4.333346 -0.244280 -1.589876 H -4.118074 -0.802132 -0.759939 C -5.646032 -0.291176 -2.170825 H -5.796736 0.539741 -2.870610 H -5.741948 -1.181097 -2.764088 H -6.453583 -0.194995 -1.440605 NMA-30water-NPT-pos-1_02572 FINAL SINGLE POINT ENERGY -248.229318884085 Magnitude (Debye) : 4.23671 C -1.993086 0.264902 -1.801351 H -1.850522 -0.629638 -1.142054 H -1.543494 1.058688 -1.297757 H -1.374905 0.039250 -2.691003 C -3.428266 0.464587 -2.195780 O -3.728756 1.311306 -3.087686 N -4.339541 -0.249263 -1.582817 H -4.099256 -0.821106 -0.777038 C -5.653740 -0.287344 -2.161526 H -5.786070 0.537012 -2.883156 H -5.761651 -1.175998 -2.753317 H -6.452626 -0.194398 -1.443889 NMA-30water-NPT-pos-1_02573 FINAL SINGLE POINT ENERGY -248.229994966139 Magnitude (Debye) : 4.12987 C -1.988535 0.253690 -1.805747 H -1.852371 -0.639958 -1.131810 H -1.538239 1.039109 -1.314133 H -1.373209 0.076184 -2.699241 C -3.431795 0.465643 -2.200908 O -3.731705 1.314957 -3.081270 N -4.345837 -0.254344 -1.575438 H -4.082217 -0.840318 -0.797755 C -5.661898 -0.282922 -2.152667 H -5.773609 0.533176 -2.892003 H -5.783147 -1.178188 -2.743882 H -6.453189 -0.195995 -1.443084 NMA-30water-NPT-pos-1_02574 FINAL SINGLE POINT ENERGY -248.231988448046 Magnitude (Debye) : 4.02489 C -1.984199 0.240178 -1.810656 H -1.857311 -0.643560 -1.128999 H -1.526093 1.037282 -1.323290 H -1.374978 0.112479 -2.707094 C -3.434536 0.467478 -2.206211 O -3.734393 1.318187 -3.074424 N -4.351990 -0.259183 -1.568107 H -4.067022 -0.861658 -0.819634 C -5.670185 -0.278132 -2.144599 H -5.760016 0.527818 -2.895802 H -5.805741 -1.186142 -2.734762 H -6.458085 -0.198423 -1.435793 NMA-30water-NPT-pos-1_02575 FINAL SINGLE POINT ENERGY -248.234098580655 Magnitude (Debye) : 3.93173 C -1.980226 0.224979 -1.815876 H -1.864366 -0.641399 -1.134445 H -1.509482 1.050046 -1.326099 H -1.378851 0.145419 -2.716165 C -3.436512 0.469665 -2.211247 O -3.736826 1.321114 -3.067237 N -4.357806 -0.263466 -1.561157 H -4.053599 -0.886841 -0.840707 C -5.678437 -0.273354 -2.137509 H -5.746262 0.521318 -2.894212 H -5.828558 -1.196916 -2.724240 H -6.468220 -0.200577 -1.421443 NMA-30water-NPT-pos-1_02576 FINAL SINGLE POINT ENERGY -248.234169926834 Magnitude (Debye) : 3.85512 C -1.976554 0.209250 -1.821158 H -1.872229 -0.636422 -1.146968 H -1.493313 1.069124 -1.326443 H -1.383589 0.172818 -2.727672 C -3.437756 0.471773 -2.215589 O -3.739033 1.323888 -3.059827 N -4.363134 -0.266979 -1.554803 H -4.042160 -0.916524 -0.860481 C -5.686693 -0.269026 -2.131324 H -5.733519 0.514849 -2.887941 H -5.850721 -1.207266 -2.710654 H -6.482083 -0.201670 -1.401730 NMA-30water-NPT-pos-1_02577 FINAL SINGLE POINT ENERGY -248.232078266610 Magnitude (Debye) : 3.79544 C -1.973093 0.194273 -1.826481 H -1.879416 -0.633322 -1.163543 H -1.482243 1.085830 -1.328318 H -1.388492 0.193075 -2.741870 C -3.438307 0.473397 -2.218867 O -3.741064 1.326664 -3.052336 N -4.367846 -0.269656 -1.549108 H -4.033447 -0.949853 -0.880163 C -5.695131 -0.265557 -2.125736 H -5.723012 0.510151 -2.878539 H -5.871521 -1.214586 -2.692961 H -6.496551 -0.201146 -1.379886 NMA-30water-NPT-pos-1_02578 FINAL SINGLE POINT ENERGY -248.229702165338 Magnitude (Debye) : 3.75120 C -1.969814 0.181158 -1.832097 H -1.884520 -0.637492 -1.180205 H -1.479238 1.093790 -1.334324 H -1.393491 0.205059 -2.757988 C -3.438223 0.474192 -2.220801 O -3.742977 1.329577 -3.044903 N -4.371850 -0.271550 -1.544033 H -4.028549 -0.984815 -0.901947 C -5.703957 -0.263244 -2.120336 H -5.715872 0.509038 -2.867907 H -5.890512 -1.217450 -2.671024 H -6.508300 -0.198568 -1.359382 NMA-30water-NPT-pos-1_02579 FINAL SINGLE POINT ENERGY -248.229409273617 Magnitude (Debye) : 3.72146 C -1.966756 0.170619 -1.838340 H -1.886519 -0.652841 -1.193927 H -1.485391 1.089581 -1.345415 H -1.398899 0.208010 -2.774668 C -3.437579 0.473905 -2.221226 O -3.744815 1.332713 -3.037628 N -4.375087 -0.272778 -1.539507 H -4.028425 -1.019109 -0.927941 C -5.713280 -0.262199 -2.114737 H -5.713015 0.512699 -2.857588 H -5.907550 -1.215864 -2.645666 H -6.514907 -0.193558 -1.342834 NMA-30water-NPT-pos-1_02580 FINAL SINGLE POINT ENERGY -248.231514010188 Magnitude (Debye) : 3.70546 C -1.964003 0.162774 -1.845391 H -1.885018 -0.679474 -1.204519 H -1.500084 1.072727 -1.360995 H -1.405067 0.201538 -2.790564 C -3.436455 0.472392 -2.220096 O -3.746573 1.336080 -3.030543 N -4.377536 -0.273454 -1.535474 H -4.033468 -1.050985 -0.959374 C -5.723032 -0.262292 -2.108665 H -5.715059 0.521102 -2.848155 H -5.922771 -1.211277 -2.618555 H -6.515357 -0.185801 -1.331425 NMA-30water-NPT-pos-1_02581 FINAL SINGLE POINT ENERGY -248.234104658791 Magnitude (Debye) : 3.70277 C -1.961699 0.157104 -1.853229 H -1.880242 -0.713382 -1.214736 H -1.521048 1.045821 -1.378934 H -1.412148 0.185685 -2.804794 C -3.434942 0.469626 -2.217475 O -3.748194 1.339616 -3.023592 N -4.379209 -0.273651 -1.531921 H -4.043296 -1.079752 -0.996290 C -5.732958 -0.263160 -2.102002 H -5.722317 0.532848 -2.839106 H -5.936551 -1.206293 -2.591929 H -6.510156 -0.175053 -1.324701 NMA-30water-NPT-pos-1_02582 FINAL SINGLE POINT ENERGY -248.234951322395 Magnitude (Debye) : 3.71320 C -1.960085 0.152601 -1.861778 H -1.872846 -0.748512 -1.228444 H -1.544360 1.014733 -1.395548 H -1.420038 0.161007 -2.817108 C -3.433153 0.465684 -2.213541 O -3.749592 1.343204 -3.016658 N -4.380173 -0.273398 -1.528876 H -4.056816 -1.105878 -1.037679 C -5.742669 -0.264304 -2.094792 H -5.734812 0.545608 -2.829315 H -5.949394 -1.203948 -2.568114 H -6.501218 -0.161164 -1.320678 NMA-30water-NPT-pos-1_02583 FINAL SINGLE POINT ENERGY -248.234196081400 Magnitude (Debye) : 3.73668 C -1.959483 0.148017 -1.871068 H -1.863705 -0.779217 -1.248680 H -1.564871 0.987931 -1.406010 H -1.428440 0.128626 -2.827803 C -3.431226 0.460733 -2.208564 O -3.750671 1.346699 -3.009587 N -4.380555 -0.272695 -1.526394 H -4.072475 -1.130674 -1.081903 C -5.751740 -0.265256 -2.087216 H -5.752278 0.556875 -2.817732 H -5.961741 -1.206522 -2.548842 H -6.491434 -0.144115 -1.316275 NMA-30water-NPT-pos-1_02584 FINAL SINGLE POINT ENERGY -248.234040093228 Magnitude (Debye) : 3.77207 C -1.960180 0.142249 -1.881198 H -1.853753 -0.801689 -1.276685 H -1.577812 0.973274 -1.406091 H -1.436964 0.090228 -2.837483 C -3.429313 0.455004 -2.202881 O -3.751350 1.349955 -3.002223 N -4.380521 -0.271569 -1.524517 H -4.088671 -1.155538 -1.127297 C -5.759821 -0.265724 -2.079525 H -5.774169 0.564664 -2.803928 H -5.973749 -1.214372 -2.534637 H -6.483800 -0.124118 -1.308239 NMA-30water-NPT-pos-1_02585 FINAL SINGLE POINT ENERGY -248.235302419866 Magnitude (Debye) : 3.81620 C -1.962230 0.134818 -1.892147 H -1.843857 -0.814497 -1.311713 H -1.581210 0.972806 -1.395106 H -1.445234 0.048009 -2.846811 C -3.427561 0.448772 -2.196860 O -3.751572 1.352842 -2.994434 N -4.380258 -0.270135 -1.523246 H -4.104134 -1.181033 -1.172674 C -5.766748 -0.265651 -2.071930 H -5.799712 0.567963 -2.788336 H -5.985230 -1.225597 -2.524662 H -6.480219 -0.101805 -1.294445 NMA-30water-NPT-pos-1_02586 FINAL SINGLE POINT ENERGY -248.235623405417 Magnitude (Debye) : 3.86344 C -1.965394 0.126040 -1.903673 H -1.834708 -0.818759 -1.351176 H -1.576673 0.980969 -1.377158 H -1.452972 0.004547 -2.856348 C -3.426094 0.442342 -2.190872 O -3.751315 1.355262 -2.986124 N -4.379948 -0.268632 -1.522530 H -4.118103 -1.206287 -1.217441 C -5.772599 -0.265150 -2.064482 H -5.827990 0.566889 -2.772205 H -5.995803 -1.236843 -2.517149 H -6.480635 -0.078410 -1.274916 NMA-30water-NPT-pos-1_02587 FINAL SINGLE POINT ENERGY -248.233017030219 Magnitude (Debye) : 3.90561 C -1.969297 0.116697 -1.915474 H -1.826713 -0.818069 -1.390997 H -1.567597 0.988743 -1.358895 H -1.460088 -0.037413 -2.866495 C -3.425009 0.436026 -2.185275 O -3.750591 1.357146 -2.977248 N -4.379776 -0.267403 -1.522293 H -4.130238 -1.229235 -1.261336 C -5.777650 -0.264385 -2.057041 H -5.858056 0.562539 -2.757329 H -6.005135 -1.244656 -2.510086 H -6.483179 -0.055748 -1.251775 NMA-30water-NPT-pos-1_02588 FINAL SINGLE POINT ENERGY -248.228541901412 Magnitude (Debye) : 3.93340 C -1.973591 0.107614 -1.927377 H -1.819956 -0.817827 -1.426312 H -1.557152 0.988440 -1.346468 H -1.466730 -0.075217 -2.877466 C -3.424368 0.430123 -2.180390 O -3.749433 1.358460 -2.967800 N -4.379912 -0.266812 -1.522455 H -4.140379 -1.247510 -1.304029 C -5.782247 -0.263473 -2.049347 H -5.888985 0.556552 -2.745590 H -6.013114 -1.246616 -2.501794 H -6.485191 -0.035888 -1.228180 NMA-30water-NPT-pos-1_02589 FINAL SINGLE POINT ENERGY -248.224979147036 Magnitude (Debye) : 3.93904 C -1.978000 0.099368 -1.939333 H -1.814354 -0.823427 -1.452737 H -1.547454 0.975638 -1.344017 H -1.473248 -0.106557 -2.889278 C -3.424192 0.424900 -2.176477 O -3.747874 1.359187 -2.957794 N -4.380488 -0.267162 -1.522946 H -4.148326 -1.259447 -1.344882 C -5.786665 -0.262415 -2.041125 H -5.919845 0.550455 -2.738380 H -6.019893 -1.241956 -2.491263 H -6.484302 -0.020693 -1.207054 NMA-30water-NPT-pos-1_02590 FINAL SINGLE POINT ENERGY -248.224130316862 Magnitude (Debye) : 3.91836 C -1.982293 0.092088 -1.951308 H -1.810062 -0.837594 -1.467937 H -1.539443 0.949296 -1.353304 H -1.480110 -0.129717 -2.901774 C -3.424463 0.420555 -2.173703 O -3.745922 1.359334 -2.947244 N -4.381577 -0.268630 -1.523715 H -4.153753 -1.264756 -1.382952 C -5.791025 -0.261071 -2.032184 H -5.949616 0.545068 -2.736106 H -6.025880 -1.231727 -2.478279 H -6.479105 -0.011441 -1.190235 NMA-30water-NPT-pos-1_02591 FINAL SINGLE POINT ENERGY -248.225305250824 Magnitude (Debye) : 3.87182 C -1.986286 0.085360 -1.963217 H -1.807801 -0.858806 -1.472473 H -1.532835 0.911510 -1.373691 H -1.487779 -0.143771 -2.914727 C -3.425143 0.417199 -2.172138 O -3.743581 1.358949 -2.936183 N -4.383189 -0.271241 -1.524731 H -4.156213 -1.264755 -1.417133 C -5.795312 -0.259173 -2.022470 H -5.977152 0.540265 -2.738024 H -6.031716 -1.218595 -2.463399 H -6.469453 -0.008605 -1.178084 NMA-30water-NPT-pos-1_02592 FINAL SINGLE POINT ENERGY -248.226375963780 Magnitude (Debye) : 3.80476 C -1.989899 0.078338 -1.974980 H -1.808710 -0.882363 -1.469224 H -1.525950 0.867388 -1.402104 H -1.496603 -0.148693 -2.928012 C -3.426192 0.414831 -2.171740 O -3.740867 1.358141 -2.924680 N -4.385303 -0.274883 -1.525988 H -4.155238 -1.262113 -1.446380 C -5.799409 -0.256407 -2.012092 H -6.001244 0.535240 -2.742500 H -6.038174 -1.206198 -2.447739 H -6.456509 -0.011790 -1.169393 NMA-30water-NPT-pos-1_02593 FINAL SINGLE POINT ENERGY -248.226295223483 Magnitude (Debye) : 3.72663 C -1.993231 0.069987 -1.986618 H -1.813850 -0.902936 -1.462031 H -1.515620 0.824581 -1.433301 H -1.506735 -0.145341 -2.941813 C -3.427569 0.413333 -2.172370 O -3.737839 1.357097 -2.912865 N -4.387870 -0.279359 -1.527504 H -4.150494 -1.260103 -1.469930 C -5.803160 -0.252546 -2.001316 H -6.020796 0.529037 -2.747525 H -6.045950 -1.198010 -2.432501 H -6.442588 -0.019812 -1.161550 NMA-30water-NPT-pos-1_02594 FINAL SINGLE POINT ENERGY -248.226374909468 Magnitude (Debye) : 3.64875 C -1.996544 0.059390 -1.998236 H -1.823793 -0.916534 -1.454542 H -1.497978 0.791366 -1.461277 H -1.518091 -0.135311 -2.956705 C -3.429226 0.412467 -2.173795 O -3.734598 1.356081 -2.900936 N -4.390824 -0.284476 -1.529306 H -4.142010 -1.261422 -1.487404 C -5.806423 -0.247577 -1.990527 H -6.035020 0.521067 -2.751244 H -6.055387 -1.195997 -2.418386 H -6.430639 -0.030980 -1.151152 NMA-30water-NPT-pos-1_02595 FINAL SINGLE POINT ENERGY -248.228235480815 Magnitude (Debye) : 3.58180 C -2.000068 0.046115 -2.009838 H -1.838461 -0.921339 -1.449552 H -1.470843 0.772724 -1.482247 H -1.530411 -0.120650 -2.973506 C -3.431095 0.411901 -2.175712 O -3.731288 1.355419 -2.889144 N -4.394067 -0.290132 -1.531421 H -4.130401 -1.267079 -1.498793 C -5.809141 -0.241755 -1.980125 H -6.043580 0.511414 -2.752344 H -6.066287 -1.199809 -2.405208 H -6.423279 -0.043568 -1.135224 NMA-30water-NPT-pos-1_02596 FINAL SINGLE POINT ENERGY -248.230763329208 Magnitude (Debye) : 3.53362 C -2.003775 0.030459 -2.021196 H -1.857112 -0.917883 -1.448637 H -1.436197 0.767286 -1.496954 H -1.543405 -0.103530 -2.992847 C -3.433094 0.411253 -2.177783 O -3.728083 1.355461 -2.877767 N -4.397467 -0.296342 -1.533874 H -4.116957 -1.276049 -1.504358 C -5.811410 -0.235539 -1.970368 H -6.046656 0.500938 -2.750274 H -6.077995 -1.207069 -2.392035 H -6.421652 -0.056291 -1.112751 NMA-30water-NPT-pos-1_02597 FINAL SINGLE POINT ENERGY -248.231452652518 Magnitude (Debye) : 3.50783 C -2.007379 0.013298 -2.031996 H -1.878410 -0.909015 -1.451925 H -1.399671 0.768865 -1.509438 H -1.556959 -0.085995 -3.014656 C -3.435127 0.410140 -2.179675 O -3.725153 1.356532 -2.867064 N -4.400861 -0.303203 -1.536666 H -4.103444 -1.285961 -1.504512 C -5.813459 -0.229479 -1.961246 H -6.044905 0.491187 -2.745292 H -6.089660 -1.214502 -2.377686 H -6.424873 -0.068458 -1.085479 NMA-30water-NPT-pos-1_02598 FINAL SINGLE POINT ENERGY -248.229669845645 Magnitude (Debye) : 3.50412 C -2.010532 -0.004265 -2.042100 H -1.900583 -0.899642 -1.458024 H -1.367636 0.770482 -1.523967 H -1.571238 -0.069905 -3.037889 C -3.437096 0.408238 -2.181103 O -3.722627 1.358870 -2.857221 N -4.404052 -0.310809 -1.539776 H -4.091699 -1.294303 -1.499738 C -5.815552 -0.224104 -1.952496 H -6.039310 0.484117 -2.738300 H -6.100513 -1.219138 -2.361266 H -6.430523 -0.079728 -1.057223 NMA-30water-NPT-pos-1_02599 FINAL SINGLE POINT ENERGY -248.227104555186 Magnitude (Debye) : 3.52005 C -2.012978 -0.021180 -2.051627 H -1.921715 -0.895808 -1.464421 H -1.345020 0.766898 -1.543250 H -1.586606 -0.056978 -3.060766 C -3.438905 0.405332 -2.181862 O -3.720565 1.362589 -2.848315 N -4.406826 -0.319181 -1.543151 H -4.083216 -1.299451 -1.490537 C -5.817871 -0.219840 -1.943727 H -6.030956 0.481626 -2.730440 H -6.110043 -1.219107 -2.342489 H -6.435756 -0.089763 -1.032237 NMA-30water-NPT-pos-1_02600 FINAL SINGLE POINT ENERGY -248.226109678621 Magnitude (Debye) : 3.55354 C -2.014597 -0.036658 -2.060833 H -1.940161 -0.902682 -1.468738 H -1.334576 0.755241 -1.568136 H -1.603408 -0.048838 -3.081403 C -3.440489 0.401340 -2.181853 O -3.718959 1.367661 -2.840307 N -4.408988 -0.328238 -1.546732 H -4.078871 -1.301219 -1.477380 C -5.820471 -0.216943 -1.934592 H -6.020800 0.484959 -2.722495 H -6.118132 -1.214008 -2.321809 H -6.438281 -0.098044 -1.013768 NMA-30water-NPT-pos-1_02601 FINAL SINGLE POINT ENERGY -248.227495655814 Magnitude (Debye) : 3.60332 C -2.015422 -0.050377 -2.069904 H -1.954873 -0.922082 -1.470460 H -1.336832 0.734948 -1.597836 H -1.621765 -0.046969 -3.098505 C -3.441833 0.396317 -2.181086 O -3.717757 1.373935 -2.833066 N -4.410396 -0.337787 -1.550471 H -4.078808 -1.300920 -1.460674 C -5.823287 -0.215450 -1.924905 H -6.009521 0.494221 -2.714377 H -6.125116 -1.204955 -2.300404 H -6.436895 -0.103861 -1.003246 NMA-30water-NPT-pos-1_02602 FINAL SINGLE POINT ENERGY -248.229768646531 Magnitude (Debye) : 3.66896 C -2.015657 -0.062567 -2.078854 H -1.965414 -0.951499 -1.471691 H -1.350040 0.707761 -1.630116 H -1.641468 -0.052605 -3.111804 C -3.442976 0.390421 -2.179667 O -3.716895 1.381165 -2.826401 N -4.410985 -0.347565 -1.554350 H -4.082505 -1.300973 -1.440719 C -5.826168 -0.215183 -1.914694 H -5.997531 0.508275 -2.705026 H -6.131758 -1.194325 -2.280030 H -6.431660 -0.106381 -1.000013 NMA-30water-NPT-pos-1_02603 FINAL SINGLE POINT ENERGY -248.230849412361 Magnitude (Debye) : 3.75075 C -2.015716 -0.073907 -2.087609 H -1.971739 -0.985621 -1.476084 H -1.370049 0.677861 -1.661418 H -1.661997 -0.066591 -3.122131 C -3.444011 0.383878 -2.177772 O -3.716315 1.389044 -2.820099 N -4.410768 -0.357299 -1.558382 H -4.089043 -1.304011 -1.417724 C -5.828896 -0.215819 -1.904188 H -5.985106 0.525104 -2.692832 H -6.139098 -1.185136 -2.262706 H -6.423856 -0.104758 -1.001409 NMA-30water-NPT-pos-1_02604 FINAL SINGLE POINT ENERGY -248.230443648709 Magnitude (Debye) : 3.84819 C -2.016199 -0.085311 -2.096147 H -1.974021 -1.018799 -1.487051 H -1.390576 0.651615 -1.687237 H -1.682637 -0.089261 -3.131104 C -3.445064 0.376946 -2.175621 O -3.715983 1.397242 -2.813956 N -4.409812 -0.366800 -1.562599 H -4.097539 -1.311689 -1.391965 C -5.831231 -0.217020 -1.893761 H -5.972552 0.542440 -2.676325 H -6.148143 -1.179984 -2.250220 H -6.415666 -0.098271 -1.003298 NMA-30water-NPT-pos-1_02605 FINAL SINGLE POINT ENERGY -248.230548393214 Magnitude (Debye) : 3.95811 C -2.017743 -0.097649 -2.104548 H -1.972575 -1.046740 -1.506558 H -1.404900 0.635720 -1.703358 H -1.702632 -0.120325 -3.140499 C -3.446275 0.369895 -2.173456 O -3.715890 1.405422 -2.807794 N -4.408214 -0.376031 -1.567019 H -4.107481 -1.323722 -1.364021 C -5.832975 -0.218566 -1.883822 H -5.960291 0.558379 -2.654764 H -6.159491 -1.179887 -2.243582 H -6.409443 -0.086536 -1.001253 NMA-30water-NPT-pos-1_02606 FINAL SINGLE POINT ENERGY -248.232730750524 Magnitude (Debye) : 4.07423 C -2.020709 -0.111366 -2.112888 H -1.967821 -1.067241 -1.534692 H -1.409265 0.633323 -1.708076 H -1.721337 -0.158797 -3.151507 C -3.447765 0.362991 -2.171514 O -3.716034 1.413251 -2.801461 N -4.406086 -0.385119 -1.571625 H -4.118726 -1.337869 -1.334952 C -5.834041 -0.220414 -1.874665 H -5.948850 0.571808 -2.628434 H -6.173075 -1.183695 -2.242675 H -6.406596 -0.069776 -0.992295 NMA-30water-NPT-pos-1_02607 FINAL SINGLE POINT ENERGY -248.235248361869 Magnitude (Debye) : 4.18763 C -2.024977 -0.126241 -2.121147 H -1.960231 -1.080435 -1.569649 H -1.405143 0.641265 -1.703586 H -1.738314 -0.202991 -3.164201 C -3.449597 0.356490 -2.169999 O -3.716396 1.420400 -2.794816 N -4.403534 -0.394274 -1.576345 H -4.131182 -1.350919 -1.306218 C -5.834474 -0.222664 -1.866324 H -5.938775 0.582595 -2.598650 H -6.188185 -1.188533 -2.246337 H -6.406677 -0.049083 -0.976314 NMA-30water-NPT-pos-1_02608 FINAL SINGLE POINT ENERGY -248.235591645109 Magnitude (Debye) : 4.28814 C -2.030079 -0.141538 -2.129281 H -1.950281 -1.088815 -1.607969 H -1.397539 0.652028 -1.694761 H -1.753383 -0.250610 -3.177546 C -3.451756 0.350619 -2.169064 O -3.716921 1.426555 -2.787723 N -4.400660 -0.403698 -1.581072 H -4.144481 -1.360000 -1.279371 C -5.834396 -0.225457 -1.858559 H -5.930538 0.591508 -2.567500 H -6.203750 -1.190972 -2.252803 H -6.407456 -0.026439 -0.955996 NMA-30water-NPT-pos-1_02609 FINAL SINGLE POINT ENERGY -248.233628869571 Magnitude (Debye) : 4.36539 C -2.035506 -0.156369 -2.137344 H -1.938404 -1.096796 -1.645091 H -1.391639 0.657903 -1.686741 H -1.766586 -0.298957 -3.189901 C -3.454166 0.345544 -2.168810 O -3.717538 1.431440 -2.780058 N -4.397577 -0.413508 -1.585702 H -4.157832 -1.363547 -1.255682 C -5.833936 -0.228880 -1.850981 H -5.924477 0.599849 -2.537374 H -6.218713 -1.188203 -2.260244 H -6.405961 -0.004395 -0.935319 NMA-30water-NPT-pos-1_02610 FINAL SINGLE POINT ENERGY -248.231448169372 Magnitude (Debye) : 4.41136 C -2.040881 -0.170006 -2.145480 H -1.925034 -1.109243 -1.676433 H -1.390920 0.653495 -1.683462 H -1.778106 -0.345243 -3.199715 C -3.456723 0.341355 -2.169285 O -3.718183 1.434849 -2.771732 N -4.394426 -0.423695 -1.590176 H -4.170058 -1.361761 -1.235853 C -5.833169 -0.232895 -1.843221 H -5.920746 0.608831 -2.510358 H -6.232344 -1.178786 -2.267207 H -6.399641 0.014449 -0.917840 NMA-30water-NPT-pos-1_02611 FINAL SINGLE POINT ENERGY -248.230922297498 Magnitude (Debye) : 4.42259 C -2.045991 -0.182108 -2.153808 H -1.910840 -1.129012 -1.698836 H -1.396762 0.636334 -1.687229 H -1.788153 -0.386924 -3.206070 C -3.459327 0.338043 -2.170488 O -3.718828 1.436659 -2.762709 N -4.391374 -0.434121 -1.594507 H -4.179730 -1.356568 -1.219865 C -5.832101 -0.237311 -1.835054 H -5.919283 0.618932 -2.487684 H -6.244427 -1.162926 -2.272882 H -6.387082 0.027939 -0.905607 NMA-30water-NPT-pos-1_02612 FINAL SINGLE POINT ENERGY -248.231913670987 Magnitude (Debye) : 4.40138 C -2.050769 -0.192854 -2.162338 H -1.897026 -1.155054 -1.711517 H -1.408510 0.606828 -1.698666 H -1.796886 -0.421998 -3.208942 C -3.461906 0.335497 -2.172370 O -3.719486 1.436847 -2.753013 N -4.388606 -0.444547 -1.598783 H -4.185388 -1.351122 -1.207040 C -5.830678 -0.241785 -1.826447 H -5.919814 0.629573 -2.469509 H -6.255337 -1.142395 -2.277206 H -6.368262 0.034706 -0.898721 NMA-30water-NPT-pos-1_02613 FINAL SINGLE POINT ENERGY -248.232819694530 Magnitude (Debye) : 4.35525 C -2.055292 -0.202886 -2.170999 H -1.885373 -1.182943 -1.715779 H -1.423463 0.568223 -1.716649 H -1.804366 -0.449223 -3.209218 C -3.464428 0.333509 -2.174842 O -3.720222 1.435488 -2.742737 N -4.386297 -0.454716 -1.603140 H -4.185841 -1.348743 -1.196409 C -5.828800 -0.245890 -1.817550 H -5.921908 0.639340 -2.455102 H -6.265967 -1.120117 -2.280796 H -6.344529 0.034348 -0.895291 NMA-30water-NPT-pos-1_02614 FINAL SINGLE POINT ENERGY -248.232434087432 Magnitude (Debye) : 4.29440 C -2.059813 -0.213105 -2.179743 H -1.877866 -1.207230 -1.713920 H -1.436857 0.526537 -1.738270 H -1.810564 -0.468186 -3.208567 C -3.466888 0.331793 -2.177782 O -3.721136 1.432736 -2.732036 N -4.384590 -0.464449 -1.607709 H -4.180486 -1.351521 -1.187366 C -5.826356 -0.249229 -1.808664 H -5.925061 0.646589 -2.443279 H -6.277443 -1.099393 -2.284626 H -6.318354 0.027410 -0.891721 NMA-30water-NPT-pos-1_02615 FINAL SINGLE POINT ENERGY -248.231571834922 Magnitude (Debye) : 4.22837 C -2.064741 -0.224421 -2.188591 H -1.876208 -1.223591 -1.708292 H -1.442506 0.489594 -1.759326 H -1.815392 -0.479264 -3.209156 C -3.469294 0.330009 -2.181041 O -3.722341 1.428810 -2.721101 N -4.383557 -0.473731 -1.612562 H -4.169535 -1.359325 -1.180221 C -5.823258 -0.251559 -1.800171 H -5.928781 0.650076 -2.432816 H -6.290607 -1.082852 -2.289469 H -6.292746 0.015099 -0.883544 NMA-30water-NPT-pos-1_02616 FINAL SINGLE POINT ENERGY -248.232487004175 Magnitude (Debye) : 4.16427 C -2.070445 -0.237443 -2.197548 H -1.881484 -1.229829 -1.700783 H -1.435171 0.464082 -1.776065 H -1.818761 -0.483431 -3.213186 C -3.471623 0.327793 -2.184443 O -3.723928 1.423964 -2.710127 N -4.383166 -0.482692 -1.617686 H -4.153971 -1.369985 -1.176217 C -5.819494 -0.252850 -1.792421 H -5.932629 0.649375 -2.422704 H -6.305469 -1.071573 -2.295297 H -6.270282 -0.001305 -0.867026 NMA-30water-NPT-pos-1_02617 FINAL SINGLE POINT ENERGY -248.235497847344 Magnitude (Debye) : 4.10690 C -2.076957 -0.252160 -2.206457 H -1.893988 -1.226103 -1.692574 H -1.414098 0.451608 -1.787622 H -1.820670 -0.481955 -3.222205 C -3.473801 0.324784 -2.187787 O -3.725939 1.418459 -2.699277 N -4.383278 -0.491528 -1.623016 H -4.135292 -1.380495 -1.176958 C -5.815166 -0.253264 -1.785568 H -5.936258 0.645046 -2.412288 H -6.320992 -1.064915 -2.301059 H -6.252107 -0.021078 -0.841095 NMA-30water-NPT-pos-1_02618 FINAL SINGLE POINT ENERGY -248.238090133189 Magnitude (Debye) : 4.05894 C -2.083876 -0.267902 -2.215031 H -1.913196 -1.214842 -1.683990 H -1.384091 0.447945 -1.796475 H -1.821349 -0.476121 -3.236404 C -3.475708 0.320648 -2.190860 O -3.728365 1.412555 -2.688676 N -4.383677 -0.500401 -1.628475 H -4.115158 -1.388373 -1.183694 C -5.810483 -0.253085 -1.779473 H -5.939451 0.638578 -2.401308 H -6.335393 -1.061138 -2.305014 H -6.237625 -0.044207 -0.808229 NMA-30water-NPT-pos-1_02619 FINAL SINGLE POINT ENERGY -248.238271409440 Magnitude (Debye) : 4.02114 C -2.090598 -0.283662 -2.223083 H -1.937854 -1.200437 -1.674442 H -1.352642 0.446430 -1.806311 H -1.821371 -0.467136 -3.254301 C -3.477212 0.315111 -2.193473 O -3.731174 1.406499 -2.678412 N -4.384131 -0.509377 -1.634027 H -4.095080 -1.392556 -1.196830 C -5.805709 -0.252660 -1.773758 H -5.942152 0.632122 -2.389858 H -6.346750 -1.058316 -2.305385 H -6.225150 -0.070936 -0.773429 NMA-30water-NPT-pos-1_02620 FINAL SINGLE POINT ENERGY -248.236553866185 Magnitude (Debye) : 3.99394 C -2.096592 -0.298441 -2.230662 H -1.966242 -1.188370 -1.662668 H -1.326583 0.441373 -1.819945 H -1.821621 -0.456237 -3.273137 C -3.478207 0.307986 -2.195492 O -3.734332 1.400511 -2.668552 N -4.384441 -0.518412 -1.639690 H -4.076197 -1.393737 -1.215763 C -5.801088 -0.252342 -1.767962 H -5.944447 0.627993 -2.378185 H -6.353564 -1.055049 -2.300952 H -6.212891 -0.101178 -0.742157 NMA-30water-NPT-pos-1_02621 FINAL SINGLE POINT ENERGY -248.234789734670 Magnitude (Debye) : 3.97939 C -2.101507 -0.311489 -2.237972 H -1.996609 -1.183464 -1.647594 H -1.310534 0.429352 -1.838616 H -1.823100 -0.444847 -3.289838 C -3.478640 0.299205 -2.196858 O -3.737818 1.394769 -2.659148 N -4.384487 -0.527363 -1.645544 H -4.059163 -1.394214 -1.239009 C -5.796808 -0.252421 -1.761690 H -5.946486 0.628007 -2.366357 H -6.355131 -1.050820 -2.291405 H -6.199644 -0.134228 -0.718639 NMA-30water-NPT-pos-1_02622 FINAL SINGLE POINT ENERGY -248.234164960692 Magnitude (Debye) : 3.98125 C -2.105191 -0.322476 -2.245186 H -2.027533 -1.187818 -1.629633 H -1.306621 0.409268 -1.862065 H -1.826690 -0.434622 -3.302057 C -3.478541 0.288839 -2.197596 O -3.741630 1.389394 -2.650244 N -4.384228 -0.536043 -1.651703 H -4.044229 -1.397221 -1.264632 C -5.793001 -0.253064 -1.754709 H -5.948385 0.632872 -2.353945 H -6.351694 -1.046084 -2.277477 H -6.185046 -0.168808 -0.705005 NMA-30water-NPT-pos-1_02623 FINAL SINGLE POINT ENERGY -248.234107180198 Magnitude (Debye) : 4.00314 C -2.107698 -0.331547 -2.252303 H -2.057933 -1.199995 -1.611395 H -1.314445 0.382194 -1.888732 H -1.832971 -0.427355 -3.308877 C -3.478011 0.277110 -2.197816 O -3.745777 1.384433 -2.641878 N -4.383684 -0.544309 -1.658268 H -4.031592 -1.405726 -1.290890 C -5.789739 -0.254282 -1.746980 H -5.950164 0.641954 -2.339935 H -6.344401 -1.042140 -2.260862 H -6.169568 -0.203286 -0.701009 NMA-30water-NPT-pos-1_02624 FINAL SINGLE POINT ENERGY -248.233055691027 Magnitude (Debye) : 4.04653 C -2.109321 -0.339233 -2.259171 H -2.086779 -1.216243 -1.596958 H -1.330948 0.351366 -1.915889 H -1.842136 -0.424794 -3.311065 C -3.477203 0.264370 -2.197684 O -3.750254 1.379858 -2.634067 N -4.382884 -0.552151 -1.665274 H -4.021858 -1.421103 -1.316831 C -5.787027 -0.255958 -1.738648 H -5.951751 0.653548 -2.322981 H -6.335030 -1.040789 -2.243931 H -6.154372 -0.235950 -0.704067 NMA-30water-NPT-pos-1_02625 FINAL SINGLE POINT ENERGY -248.230194033833 Magnitude (Debye) : 4.10949 C -2.110592 -0.346281 -2.265592 H -2.112905 -1.232516 -1.590328 H -1.350373 0.322113 -1.939821 H -1.853988 -0.428441 -3.310836 C -3.476281 0.251074 -2.197398 O -3.755020 1.375560 -2.626794 N -4.381818 -0.559738 -1.672666 H -4.016254 -1.442484 -1.342460 C -5.784781 -0.257928 -1.730005 H -5.953041 0.665496 -2.301849 H -6.325481 -1.043699 -2.229202 H -6.141064 -0.265314 -0.709645 NMA-30water-NPT-pos-1_02626 FINAL SINGLE POINT ENERGY -248.226989953574 Magnitude (Debye) : 4.18665 C -2.112176 -0.353470 -2.271422 H -2.135055 -1.245893 -1.594206 H -1.365263 0.300910 -1.956476 H -1.868025 -0.439343 -3.311137 C -3.475380 0.237735 -2.197150 O -3.759978 1.371371 -2.620002 N -4.380438 -0.567366 -1.680308 H -4.016315 -1.467289 -1.368378 C -5.782856 -0.260079 -1.721415 H -5.953969 0.675858 -2.275837 H -6.317145 -1.051605 -2.218654 H -6.131283 -0.290372 -0.712294 NMA-30water-NPT-pos-1_02627 FINAL SINGLE POINT ENERGY -248.226143112340 Magnitude (Debye) : 4.26943 C -2.114594 -0.361348 -2.276584 H -2.152055 -1.255180 -1.609405 H -1.369591 0.292671 -1.962957 H -1.883585 -0.457870 -3.314501 C -3.474588 0.224872 -2.197108 O -3.764986 1.367091 -2.613604 N -4.378709 -0.575362 -1.688031 H -4.023286 -1.492470 -1.395231 C -5.781104 -0.262438 -1.713186 H -5.954582 0.683428 -2.245013 H -6.310475 -1.063703 -2.213169 H -6.126099 -0.310720 -0.707498 NMA-30water-NPT-pos-1_02628 FINAL SINGLE POINT ENERGY -248.227904053381 Magnitude (Debye) : 4.34800 C -2.117887 -0.369955 -2.281052 H -2.162991 -1.261083 -1.634704 H -1.362665 0.297425 -1.959210 H -1.900007 -0.483522 -3.321895 C -3.473949 0.212961 -2.197408 O -3.769884 1.362528 -2.607502 N -4.376658 -0.583995 -1.695669 H -4.037605 -1.515647 -1.423316 C -5.779450 -0.265197 -1.705424 H -5.955068 0.688027 -2.210257 H -6.305030 -1.077688 -2.212397 H -6.125439 -0.326452 -0.693672 NMA-30water-NPT-pos-1_02629 FINAL SINGLE POINT ENERGY -248.229636231325 Magnitude (Debye) : 4.41228 C -2.121583 -0.378795 -2.284883 H -2.167353 -1.266202 -1.666982 H -1.349509 0.310025 -1.948123 H -1.916744 -0.514869 -3.332231 C -3.473477 0.202395 -2.198148 O -3.774526 1.357527 -2.601606 N -4.374404 -0.593420 -1.703088 H -4.058698 -1.535794 -1.452451 C -5.777911 -0.268674 -1.697970 H -5.955749 0.690495 -2.173083 H -6.299945 -1.090455 -2.215104 H -6.127962 -0.337958 -0.672838 NMA-30water-NPT-pos-1_02630 FINAL SINGLE POINT ENERGY -248.229616706868 Magnitude (Debye) : 4.45410 C -2.125020 -0.387125 -2.288283 H -2.165111 -1.274608 -1.701766 H -1.337226 0.323342 -1.933896 H -1.933356 -0.549697 -3.342896 C -3.473180 0.193442 -2.199387 O -3.778806 1.351996 -2.595856 N -4.372161 -0.603653 -1.710201 H -4.085053 -1.553434 -1.482057 C -5.776566 -0.273209 -1.690488 H -5.957008 0.692354 -2.135308 H -6.294502 -1.099039 -2.219741 H -6.131568 -0.345793 -0.649392 NMA-30water-NPT-pos-1_02631 FINAL SINGLE POINT ENERGY -248.228791403610 Magnitude (Debye) : 4.46851 C -2.127658 -0.394289 -2.291556 H -2.156661 -1.290498 -1.734430 H -1.331597 0.331327 -1.920403 H -1.949442 -0.585323 -3.350922 C -3.473078 0.186209 -2.201148 O -3.782674 1.345916 -2.590236 N -4.370206 -0.614588 -1.716972 H -4.114523 -1.570349 -1.511364 C -5.775522 -0.279047 -1.682627 H -5.959166 0.695132 -2.098628 H -6.288536 -1.101369 -2.224970 H -6.134147 -0.350691 -0.628086 NMA-30water-NPT-pos-1_02632 FINAL SINGLE POINT ENERGY -248.228878747181 Magnitude (Debye) : 4.45524 C -2.129204 -0.399979 -2.294938 H -2.142698 -1.315859 -1.761859 H -1.335788 0.330246 -1.910445 H -1.964552 -0.618996 -3.354093 C -3.473218 0.180634 -2.203407 O -3.786136 1.339335 -2.584774 N -4.368829 -0.626049 -1.723404 H -4.144798 -1.588781 -1.539711 C -5.774878 -0.286234 -1.674144 H -5.962318 0.699590 -2.064244 H -6.282602 -1.096677 -2.230010 H -6.134132 -0.353579 -0.612494 NMA-30water-NPT-pos-1_02633 FINAL SINGLE POINT ENERGY -248.230079691987 Magnitude (Debye) : 4.41792 C -2.129612 -0.404377 -2.298460 H -2.124174 -1.348672 -1.783430 H -1.350236 0.318871 -1.905536 H -1.978132 -0.648272 -3.351623 C -3.473666 0.176489 -2.206087 O -3.789234 1.332360 -2.579533 N -4.368270 -0.637874 -1.729518 H -4.173864 -1.610239 -1.566788 C -5.774692 -0.294570 -1.664949 H -5.966222 0.705257 -2.032720 H -6.277936 -1.085593 -2.234787 H -6.130738 -0.355560 -0.604264 NMA-30water-NPT-pos-1_02634 FINAL SINGLE POINT ENERGY -248.230947392123 Magnitude (Debye) : 4.36244 C -2.129052 -0.408079 -2.301976 H -2.102363 -1.383515 -1.800417 H -1.372733 0.298487 -1.905785 H -1.989519 -0.671320 -3.344410 C -3.474494 0.173406 -2.209063 O -3.792021 1.325130 -2.574591 N -4.368668 -0.649987 -1.735332 H -4.200219 -1.634518 -1.592710 C -5.774949 -0.303652 -1.655103 H -5.970301 0.710593 -2.004110 H -6.276254 -1.069921 -2.239901 H -6.124006 -0.357853 -0.602897 NMA-30water-NPT-pos-1_02635 FINAL SINGLE POINT ENERGY -248.230020547484 Magnitude (Debye) : 4.29550 C -2.127884 -0.411895 -2.305283 H -2.078860 -1.414025 -1.814568 H -1.398449 0.272957 -1.909748 H -1.997978 -0.687117 -3.334943 C -3.475758 0.170919 -2.212165 O -3.794530 1.317804 -2.570018 N -4.370050 -0.662408 -1.740852 H -4.222811 -1.659654 -1.617864 C -5.775532 -0.312981 -1.644796 H -5.973767 0.713667 -1.978221 H -6.279359 -1.052083 -2.246333 H -6.114732 -0.361712 -0.605821 NMA-30water-NPT-pos-1_02636 FINAL SINGLE POINT ENERGY -248.227597260038 Magnitude (Debye) : 4.22370 C -2.126635 -0.416651 -2.308238 H -2.055405 -1.435140 -1.827114 H -1.420342 0.248457 -1.914463 H -2.002797 -0.695447 -3.326839 C -3.477487 0.168507 -2.215196 O -3.796774 1.310550 -2.565870 N -4.372354 -0.675198 -1.746086 H -4.240869 -1.682861 -1.642656 C -5.776255 -0.322108 -1.634341 H -5.975811 0.712942 -1.954840 H -6.288604 -1.034301 -2.254892 H -6.104307 -0.368342 -0.608826 NMA-30water-NPT-pos-1_02637 FINAL SINGLE POINT ENERGY -248.226112880118 Magnitude (Debye) : 4.15309 C -2.125862 -0.422994 -2.310796 H -2.033648 -1.444203 -1.838468 H -1.431025 0.231829 -1.916344 H -2.003417 -0.696633 -3.323864 C -3.479680 0.165646 -2.217963 O -3.798751 1.303529 -2.562183 N -4.375473 -0.688386 -1.751053 H -4.253804 -1.701767 -1.667336 C -5.776937 -0.330757 -1.624134 H -5.975765 0.707821 -1.933836 H -6.304354 -1.017810 -2.265542 H -6.094362 -0.378798 -0.607162 NMA-30water-NPT-pos-1_02638 FINAL SINGLE POINT ENERGY -248.227721799916 Magnitude (Debye) : 4.08918 C -2.125869 -0.431119 -2.312944 H -2.014919 -1.441258 -1.848271 H -1.426512 0.227110 -1.913296 H -1.999555 -0.691067 -3.328569 C -3.482311 0.161861 -2.220293 O -3.800449 1.296883 -2.558975 N -4.379278 -0.701913 -1.755795 H -4.261195 -1.715301 -1.691922 C -5.777485 -0.338872 -1.614549 H -5.973212 0.698858 -1.915129 H -6.325722 -1.002594 -2.277025 H -6.086193 -0.393870 -0.597363 NMA-30water-NPT-pos-1_02639 FINAL SINGLE POINT ENERGY -248.231122464771 Magnitude (Debye) : 4.03679 C -2.126486 -0.440586 -2.314657 H -2.000037 -1.429036 -1.855474 H -1.409032 0.232858 -1.906438 H -1.991322 -0.678832 -3.341066 C -3.485338 0.156772 -2.222058 O -3.801857 1.290720 -2.556253 N -4.383654 -0.715619 -1.760371 H -4.262801 -1.724046 -1.716226 C -5.777938 -0.346595 -1.605783 H -5.968015 0.687646 -1.898619 H -6.350799 -0.987800 -2.287103 H -6.080235 -0.413935 -0.579024 NMA-30water-NPT-pos-1_02640 FINAL SINGLE POINT ENERGY -248.233346392321 Magnitude (Debye) : 3.99929 C -2.127211 -0.450460 -2.315994 H -1.989164 -1.412682 -1.858450 H -1.385458 0.243559 -1.899249 H -1.979289 -0.659741 -3.358744 C -3.488721 0.150131 -2.223190 O -3.802976 1.285097 -2.554015 N -4.388513 -0.729261 -1.764856 H -4.258587 -1.730046 -1.739953 C -5.778470 -0.354182 -1.597786 H -5.960304 0.676430 -1.884081 H -6.377237 -0.972462 -2.293281 H -6.075990 -0.438825 -0.555171 NMA-30water-NPT-pos-1_02641 FINAL SINGLE POINT ENERGY -248.233630844908 Magnitude (Debye) : 3.97827 C -2.127535 -0.459652 -2.317189 H -1.981833 -1.398785 -1.855327 H -1.363382 0.253190 -1.895269 H -1.964450 -0.633768 -3.377210 C -3.492444 0.141843 -2.223684 O -3.803818 1.280008 -2.552255 N -4.393793 -0.742574 -1.769337 H -4.248777 -1.736069 -1.762795 C -5.779322 -0.361907 -1.590327 H -5.950369 0.667486 -1.871081 H -6.402855 -0.956076 -2.293561 H -6.072457 -0.467805 -0.530846 NMA-30water-NPT-pos-1_02642 FINAL SINGLE POINT ENERGY -248.233536194013 Magnitude (Debye) : 3.97377 C -2.127120 -0.467251 -2.318560 H -1.977252 -1.393149 -1.844858 H -1.348588 0.257435 -1.896668 H -1.948010 -0.601520 -3.391881 C -3.496511 0.131966 -2.223592 O -3.804392 1.275378 -2.550961 N -4.399438 -0.755351 -1.773898 H -4.233937 -1.744403 -1.784472 C -5.780714 -0.369972 -1.583125 H -5.938530 0.662380 -1.858889 H -6.426075 -0.938842 -2.286951 H -6.068656 -0.499685 -0.511082 NMA-30water-NPT-pos-1_02643 FINAL SINGLE POINT ENERGY -248.234460100710 Magnitude (Debye) : 3.98393 C -2.125803 -0.472785 -2.320303 H -1.974855 -1.397978 -1.827668 H -1.344340 0.254229 -1.903922 H -1.931129 -0.564449 -3.399419 C -3.500940 0.120699 -2.223003 O -3.804687 1.271054 -2.550097 N -4.405358 -0.767532 -1.778612 H -4.215105 -1.755708 -1.804689 C -5.782773 -0.378438 -1.575936 H -5.925030 0.661394 -1.846462 H -6.446165 -0.921643 -2.273695 H -6.063946 -0.533054 -0.499433 NMA-30water-NPT-pos-1_02644 FINAL SINGLE POINT ENERGY -248.235720901175 Magnitude (Debye) : 4.00524 C -2.123576 -0.476313 -2.322360 H -1.974606 -1.410802 -1.806815 H -1.351373 0.243706 -1.915911 H -1.914711 -0.524764 -3.398600 C -3.505734 0.108355 -2.222025 O -3.804657 1.266822 -2.549602 N -4.411407 -0.779215 -1.783538 H -4.193851 -1.768693 -1.823057 C -5.785478 -0.387206 -1.568602 H -5.910036 0.663430 -1.832547 H -6.463307 -0.905889 -2.255248 H -6.058122 -0.566526 -0.497269 NMA-30water-NPT-pos-1_02645 FINAL SINGLE POINT ENERGY -248.235596225538 Magnitude (Debye) : 4.03408 C -2.120608 -0.478296 -2.324459 H -1.976767 -1.426294 -1.786892 H -1.367909 0.228164 -1.930020 H -1.899290 -0.485132 -3.390591 C -3.510872 0.095319 -2.220778 O -3.804239 1.262429 -2.549389 N -4.417390 -0.790602 -1.788723 H -4.172165 -1.780904 -1.839058 C -5.788661 -0.396059 -1.561066 H -5.893758 0.666446 -1.815900 H -6.478499 -0.893238 -2.234052 H -6.051418 -0.598981 -0.503568 NMA-30water-NPT-pos-1_02646 FINAL SINGLE POINT ENERGY -248.233206874894 Magnitude (Debye) : 4.06835 C -2.117297 -0.479392 -2.326265 H -1.981455 -1.439066 -1.772452 H -1.389697 0.212058 -1.942257 H -1.885031 -0.448259 -3.378625 C -3.516298 0.082010 -2.219394 O -3.803367 1.257614 -2.549359 N -4.423106 -0.801902 -1.794201 H -4.152135 -1.790008 -1.852121 C -5.792044 -0.404731 -1.553389 H -5.876565 0.668183 -1.795535 H -6.493167 -0.885202 -2.213025 H -6.044465 -0.629771 -0.515044 NMA-30water-NPT-pos-1_02647 FINAL SINGLE POINT ENERGY -248.229682012654 Magnitude (Debye) : 4.10642 C -2.114239 -0.480292 -2.327524 H -1.988385 -1.445478 -1.766867 H -1.410675 0.201435 -1.947710 H -1.871809 -0.416445 -3.367042 C -3.521925 0.068851 -2.218016 O -3.801991 1.252137 -2.549410 N -4.428394 -0.813258 -1.799993 H -4.135556 -1.794832 -1.861754 C -5.795319 -0.413000 -1.545759 H -5.859047 0.666853 -1.770912 H -6.508518 -0.882668 -2.194805 H -6.038170 -0.658827 -0.526720 NMA-30water-NPT-pos-1_02648 FINAL SINGLE POINT ENERGY -248.227610781927 Magnitude (Debye) : 4.14614 C -2.112040 -0.481513 -2.328122 H -1.996847 -1.444279 -1.771810 H -1.425186 0.201898 -1.941886 H -1.859404 -0.391279 -3.359720 C -3.527636 0.056231 -2.216798 O -3.800090 1.245806 -2.549447 N -4.433173 -0.824702 -1.806103 H -4.123621 -1.795865 -1.867642 C -5.798251 -0.420770 -1.538449 H -5.841991 0.661618 -1.742010 H -6.524824 -0.885504 -2.180988 H -6.033455 -0.686563 -0.533252 NMA-30water-NPT-pos-1_02649 FINAL SINGLE POINT ENERGY -248.228204047255 Magnitude (Debye) : 4.18420 C -2.111011 -0.483122 -2.328075 H -2.005771 -1.436737 -1.787102 H -1.431359 0.215281 -1.922796 H -1.847742 -0.373545 -3.358476 C -3.533309 0.044487 -2.215902 O -3.797690 1.238489 -2.549399 N -4.437467 -0.836150 -1.812523 H -4.116765 -1.795244 -1.869690 C -5.800762 -0.428130 -1.531692 H -5.826309 0.652807 -1.709299 H -6.541125 -0.892490 -2.171761 H -6.030876 -0.713463 -0.530937 NMA-30water-NPT-pos-1_02650 FINAL SINGLE POINT ENERGY -248.229585964690 Magnitude (Debye) : 4.21661 C -2.111036 -0.484591 -2.327481 H -2.013824 -1.426570 -1.810720 H -1.432421 0.238017 -1.892122 H -1.837051 -0.363302 -3.362369 C -3.538826 0.033869 -2.215488 O -3.794861 1.230127 -2.549225 N -4.441403 -0.847436 -1.819237 H -4.114708 -1.796215 -1.867984 C -5.802953 -0.435366 -1.525535 H -5.812929 0.641848 -1.673608 H -6.555550 -0.901663 -2.166144 H -6.030300 -0.739539 -0.519409 NMA-30water-NPT-pos-1_02651 FINAL SINGLE POINT ENERGY -248.229761633827 Magnitude (Debye) : 4.23917 C -2.111755 -0.485004 -2.326521 H -2.019578 -1.419473 -1.839179 H -1.434237 0.263241 -1.854175 H -1.827806 -0.359995 -3.368405 C -3.544073 0.024524 -2.215691 O -3.791706 1.220734 -2.548915 N -4.445164 -0.858372 -1.826220 H -4.116757 -1.802024 -1.862714 C -5.805025 -0.442898 -1.519798 H -5.802663 0.630850 -1.635940 H -6.566070 -0.910875 -2.162621 H -6.030940 -0.764134 -0.501670 NMA-30water-NPT-pos-1_02652 FINAL SINGLE POINT ENERGY -248.229410233097 Magnitude (Debye) : 4.24807 C -2.112819 -0.483461 -2.325397 H -2.021779 -1.421445 -1.868611 H -1.442030 0.284098 -1.813896 H -1.820495 -0.362533 -3.373030 C -3.548935 0.016467 -2.216607 O -3.788340 1.210395 -2.548479 N -4.448917 -0.868844 -1.833442 H -4.122293 -1.814468 -1.854082 C -5.807170 -0.451142 -1.514154 H -5.796115 0.621828 -1.597282 H -6.571226 -0.918308 -2.159804 H -6.031708 -0.786237 -0.482462 NMA-30water-NPT-pos-1_02653 FINAL SINGLE POINT ENERGY -248.230245315529 Magnitude (Debye) : 4.24055 C -2.113994 -0.479472 -2.324177 H -2.019705 -1.435734 -1.896467 H -1.458850 0.295617 -1.775497 H -1.815353 -0.369375 -3.373486 C -3.553288 0.009569 -2.218264 O -3.784875 1.199262 -2.547934 N -4.452750 -0.878874 -1.840861 H -4.131145 -1.832865 -1.842307 C -5.809468 -0.460361 -1.508256 H -5.793618 0.615809 -1.558500 H -6.570585 -0.922803 -2.156877 H -6.031606 -0.805012 -0.466331 NMA-30water-NPT-pos-1_02654 FINAL SINGLE POINT ENERGY -248.232414980522 Magnitude (Debye) : 4.21615 C -2.115164 -0.473203 -2.322702 H -2.013443 -1.460357 -1.922523 H -1.485405 0.295222 -1.741869 H -1.812192 -0.378653 -3.368592 C -3.557008 0.003557 -2.220627 O -3.781407 1.187554 -2.547302 N -4.456664 -0.888601 -1.848414 H -4.143535 -1.854266 -1.827723 C -5.811850 -0.470579 -1.501811 H -5.795245 0.612289 -1.520368 H -6.564901 -0.923992 -2.153819 H -6.029966 -0.820181 -0.456371 NMA-30water-NPT-pos-1_02655 FINAL SINGLE POINT ENERGY -248.234464282701 Magnitude (Debye) : 4.17832 C -2.116324 -0.465403 -2.320662 H -2.003844 -1.488881 -1.948121 H -1.520301 0.282770 -1.714302 H -1.810345 -0.388336 -3.358941 C -3.559981 -0.001958 -2.223604 O -3.778024 1.175548 -2.546602 N -4.460608 -0.898202 -1.856022 H -4.159668 -1.874742 -1.810869 C -5.814116 -0.481581 -1.494619 H -5.800817 0.609446 -1.483667 H -6.556028 -0.922251 -2.151405 H -6.026555 -0.832198 -0.453701 NMA-30water-NPT-pos-1_02656 FINAL SINGLE POINT ENERGY -248.235001266524 Magnitude (Debye) : 4.13475 C -2.117593 -0.457126 -2.317789 H -1.992213 -1.513684 -1.974611 H -1.560248 0.260607 -1.692178 H -1.808756 -0.396374 -3.346612 C -3.562131 -0.007443 -2.227069 O -3.774820 1.163571 -2.545862 N -4.464537 -0.907802 -1.863596 H -4.179299 -1.890895 -1.792494 C -5.815993 -0.493003 -1.486604 H -5.809932 0.604944 -1.449246 H -6.546527 -0.918482 -2.150958 H -6.021594 -0.842274 -0.457357 NMA-30water-NPT-pos-1_02657 FINAL SINGLE POINT ENERGY -248.233641699239 Magnitude (Debye) : 4.09522 C -2.119221 -0.449499 -2.314032 H -1.979965 -1.528780 -2.002441 H -1.600296 0.233518 -1.672654 H -1.806189 -0.400819 -3.334438 C -3.563433 -0.013378 -2.230892 O -3.771899 1.151969 -2.545119 N -4.468446 -0.917415 -1.871054 H -4.201520 -1.900911 -1.773435 C -5.817230 -0.504439 -1.477860 H -5.821985 0.596860 -1.417970 H -6.538969 -0.913697 -2.153793 H -6.015738 -0.852310 -0.464473 NMA-30water-NPT-pos-1_02658 FINAL SINGLE POINT ENERGY -248.231379947704 Magnitude (Debye) : 4.06826 C -2.121534 -0.443547 -2.309643 H -1.968367 -1.531098 -2.031090 H -1.634602 0.207963 -1.650927 H -1.801548 -0.399900 -3.324931 C -3.563930 -0.020198 -2.234960 O -3.769384 1.141078 -2.544424 N -4.472401 -0.926927 -1.878344 H -4.224776 -1.905030 -1.754454 C -5.817699 -0.515558 -1.468673 H -5.836226 0.584335 -1.390581 H -6.535093 -0.908567 -2.160472 H -6.009967 -0.864669 -0.470884 NMA-30water-NPT-pos-1_02659 FINAL SINGLE POINT ENERGY -248.230040389662 Magnitude (Debye) : 4.05912 C -2.124778 -0.439977 -2.305079 H -1.958348 -1.520816 -2.059306 H -1.658278 0.189779 -1.622137 H -1.794191 -0.392046 -3.319250 C -3.563733 -0.028226 -2.239194 O -3.767407 1.131178 -2.543840 N -4.476524 -0.936123 -1.885447 H -4.247090 -1.905426 -1.736078 C -5.817455 -0.526179 -1.459484 H -5.851833 0.567820 -1.367544 H -6.535235 -0.903181 -2.170231 H -6.005325 -0.881691 -0.472430 NMA-30water-NPT-pos-1_02660 FINAL SINGLE POINT ENERGY -248.230156438487 Magnitude (Debye) : 4.06853 C -2.128920 -0.438909 -2.300725 H -1.950298 -1.501346 -2.085388 H -1.669739 0.180992 -1.584828 H -1.784083 -0.375953 -3.316713 C -3.563005 -0.037623 -2.243543 O -3.766089 1.122456 -2.543424 N -4.480958 -0.944741 -1.892375 H -4.266411 -1.905414 -1.718522 C -5.816724 -0.536314 -1.450722 H -5.867969 0.548962 -1.348916 H -6.538418 -0.897192 -2.181029 H -6.002541 -0.904963 -0.466798 NMA-30water-NPT-pos-1_02661 FINAL SINGLE POINT ENERGY -248.230052507748 Magnitude (Debye) : 4.09317 C -2.133604 -0.439793 -2.296679 H -1.943903 -1.479049 -2.107462 H -1.671324 0.178855 -1.542707 H -1.771757 -0.350750 -3.315105 C -3.561936 -0.048363 -2.247972 O -3.765507 1.114978 -2.543208 N -4.485805 -0.952575 -1.899143 H -4.281031 -1.908000 -1.701834 C -5.815818 -0.546145 -1.442640 H -5.883828 0.530151 -1.334294 H -6.542987 -0.890224 -2.190189 H -6.001705 -0.934674 -0.454864 NMA-30water-NPT-pos-1_02662 FINAL SINGLE POINT ENERGY -248.228615603767 Magnitude (Debye) : 4.12623 C -2.138312 -0.441681 -2.292825 H -1.938146 -1.462075 -2.123894 H -1.667433 0.178267 -1.502428 H -1.758120 -0.316253 -3.311484 C -3.560720 -0.060234 -2.252449 O -3.765676 1.108680 -2.543191 N -4.491080 -0.959572 -1.905737 H -4.289923 -1.914331 -1.686206 C -5.815030 -0.555950 -1.435249 H -5.898648 0.513814 -1.322871 H -6.547350 -0.882213 -2.195243 H -6.002278 -0.969527 -0.440372 NMA-30water-NPT-pos-1_02663 FINAL SINGLE POINT ENERGY -248.227027674678 Magnitude (Debye) : 4.15966 C -2.142529 -0.443668 -2.288993 H -1.931743 -1.457550 -2.133858 H -1.662365 0.174598 -1.470180 H -1.744215 -0.273149 -3.303040 C -3.559544 -0.072872 -2.256938 O -3.766552 1.103391 -2.543331 N -4.496699 -0.965868 -1.912095 H -4.292858 -1.923100 -1.672236 C -5.814568 -0.565978 -1.428390 H -5.911684 0.501589 -1.313598 H -6.550510 -0.873559 -2.194579 H -6.003385 -1.007259 -0.428199 NMA-30water-NPT-pos-1_02664 FINAL SINGLE POINT ENERGY -248.226728627547 Magnitude (Debye) : 4.18765 C -2.145792 -0.445294 -2.285028 H -1.923979 -1.467837 -2.137842 H -1.659278 0.164925 -1.449820 H -1.730989 -0.223028 -3.287725 C -3.558590 -0.085814 -2.261403 O -3.768043 1.098863 -2.543556 N -4.502499 -0.971726 -1.918120 H -4.290236 -1.931390 -1.660867 C -5.814519 -0.576345 -1.421849 H -5.922177 0.493708 -1.305372 H -6.552321 -0.865073 -2.187779 H -6.004151 -1.045371 -0.422530 NMA-30water-NPT-pos-1_02665 FINAL SINGLE POINT ENERGY -248.227546473101 Magnitude (Debye) : 4.20839 C -2.147705 -0.446684 -2.280802 H -1.915248 -1.489091 -2.137611 H -1.659949 0.148188 -1.442411 H -1.719105 -0.168184 -3.264630 C -3.558032 -0.098560 -2.265810 O -3.770033 1.094812 -2.543783 N -4.508282 -0.977416 -1.923712 H -4.282798 -1.936226 -1.653063 C -5.814864 -0.586996 -1.415431 H -5.929366 0.488940 -1.297189 H -6.553531 -0.857830 -2.175664 H -6.003934 -1.081733 -0.425769 NMA-30water-NPT-pos-1_02666 FINAL SINGLE POINT ENERGY -248.228366502559 Magnitude (Debye) : 4.22347 C -2.148003 -0.448357 -2.276264 H -1.906724 -1.513758 -2.135604 H -1.664757 0.125075 -1.446210 H -1.708854 -0.111283 -3.234148 C -3.558036 -0.110617 -2.270139 O -3.772415 1.090952 -2.543934 N -4.513863 -0.983134 -1.928817 H -4.271345 -1.935861 -1.649423 C -5.815513 -0.597739 -1.409012 H -5.932572 0.485114 -1.288209 H -6.555618 -0.852953 -2.160098 H -6.002437 -1.114970 -0.438137 NMA-30water-NPT-pos-1_02667 FINAL SINGLE POINT ENERGY -248.228183957986 Magnitude (Debye) : 4.23621 C -2.146647 -0.450940 -2.271511 H -1.899601 -1.534347 -2.134261 H -1.672648 0.097932 -1.456658 H -1.700149 -0.054974 -3.197905 C -3.558755 -0.121544 -2.274388 O -3.775114 1.087029 -2.543959 N -4.519105 -0.988953 -1.933448 H -4.256568 -1.930394 -1.649951 C -5.816359 -0.608311 -1.402596 H -5.931349 0.479919 -1.277766 H -6.560375 -0.851368 -2.143501 H -5.999759 -1.144722 -0.457659 NMA-30water-NPT-pos-1_02668 FINAL SINGLE POINT ENERGY -248.226743339928 Magnitude (Debye) : 4.24893 C -2.143866 -0.454986 -2.266829 H -1.894585 -1.545755 -2.135634 H -1.681216 0.070522 -1.466628 H -1.692606 -0.001610 -3.158428 C -3.560312 -0.130979 -2.278575 O -3.778096 1.082838 -2.543843 N -4.523944 -0.994831 -1.937689 H -4.238958 -1.921729 -1.653992 C -5.817326 -0.618450 -1.396346 H -5.925594 0.471601 -1.265347 H -6.569235 -0.853546 -2.128121 H -5.996371 -1.171747 -0.480458 NMA-30water-NPT-pos-1_02669 FINAL SINGLE POINT ENERGY -248.225069046914 Magnitude (Debye) : 4.26101 C -2.140093 -0.460843 -2.262632 H -1.891697 -1.546070 -2.141235 H -1.687417 0.047091 -1.467779 H -1.685679 0.046897 -3.118575 C -3.562777 -0.138657 -2.282720 O -3.781361 1.078233 -2.543604 N -4.528371 -1.000649 -1.941677 H -4.218840 -1.912933 -1.660396 C -5.818404 -0.627963 -1.390583 H -5.915589 0.459397 -1.250571 H -6.582573 -0.859327 -2.115293 H -5.992981 -1.197735 -0.501535 NMA-30water-NPT-pos-1_02670 FINAL SINGLE POINT ENERGY -248.224634482746 Magnitude (Debye) : 4.26818 C -2.135786 -0.468479 -2.259239 H -1.890225 -1.536695 -2.151970 H -1.689295 0.030386 -1.453786 H -1.678828 0.089060 -3.080859 C -3.566140 -0.144419 -2.286829 O -3.784922 1.073132 -2.543276 N -4.532392 -1.006285 -1.945558 H -4.196591 -1.907023 -1.667902 C -5.819646 -0.636796 -1.385688 H -5.901952 0.443699 -1.233142 H -6.599370 -0.867919 -2.105079 H -5.990260 -1.224595 -0.516218 NMA-30water-NPT-pos-1_02671 FINAL SINGLE POINT ENERGY -248.225255734790 Magnitude (Debye) : 4.26363 C -2.131236 -0.477320 -2.256613 H -1.888747 -1.522225 -2.168114 H -1.687718 0.019721 -1.423839 H -1.671666 0.123713 -3.046930 C -3.570294 -0.148222 -2.290871 O -3.788779 1.067511 -2.542896 N -4.535974 -1.011707 -1.949435 H -4.173022 -1.905617 -1.675591 C -5.821143 -0.645093 -1.381932 H -5.885539 0.425939 -1.212823 H -6.617487 -0.878085 -2.096489 H -5.988489 -1.253315 -0.521947 NMA-30water-NPT-pos-1_02672 FINAL SINGLE POINT ENERGY -248.225344068037 Magnitude (Debye) : 4.24098 C -2.126559 -0.486313 -2.254344 H -1.885291 -1.509772 -2.189398 H -1.686097 0.011246 -1.382853 H -1.663990 0.149968 -3.017438 C -3.575044 -0.150144 -2.294778 O -3.792921 1.061413 -2.542493 N -4.539018 -1.017005 -1.953351 H -4.149636 -1.908252 -1.683155 C -5.822981 -0.653214 -1.379347 H -5.867309 0.408168 -1.189425 H -6.634367 -0.888425 -2.088095 H -5.987370 -1.283107 -0.519278 NMA-30water-NPT-pos-1_02673 FINAL SINGLE POINT ENERGY -248.224822261018 Magnitude (Debye) : 4.19804 C -2.121809 -0.494306 -2.251861 H -1.877883 -1.506803 -2.215301 H -1.688342 0.000140 -1.338276 H -1.655719 0.167307 -2.992314 C -3.580125 -0.150394 -2.298445 O -3.797320 1.054945 -2.542090 N -4.541365 -1.022360 -1.957291 H -4.128464 -1.912886 -1.690768 C -5.825183 -0.661623 -1.377720 H -5.848212 0.392286 -1.162883 H -6.647787 -0.897642 -2.078663 H -5.986162 -1.311619 -0.511261 NMA-30water-NPT-pos-1_02674 FINAL SINGLE POINT ENERGY -248.225163478450 Magnitude (Debye) : 4.13837 C -2.117047 -0.500536 -2.248639 H -1.865523 -1.517267 -2.245376 H -1.697224 -0.017529 -1.296979 H -1.646755 0.175758 -2.971218 C -3.585231 -0.149301 -2.301751 O -3.801947 1.048284 -2.541705 N -4.542854 -1.027952 -1.961220 H -4.111516 -1.917127 -1.698747 C -5.827676 -0.670711 -1.376690 H -5.829114 0.379172 -1.133428 H -6.656433 -0.904736 -2.067614 H -5.984035 -1.336017 -0.501826 NMA-30water-NPT-pos-1_02675 FINAL SINGLE POINT ENERGY -248.226861432141 Magnitude (Debye) : 4.06994 C -2.112323 -0.504952 -2.244305 H -1.848990 -1.538731 -2.279174 H -1.713896 -0.044094 -1.263816 H -1.636878 0.176046 -2.953876 C -3.590057 -0.147297 -2.304579 O -3.806794 1.041667 -2.541365 N -4.543386 -1.033887 -1.965118 H -4.100198 -1.919382 -1.707229 C -5.830282 -0.680659 -1.375847 H -5.810821 0.368187 -1.101762 H -6.660220 -0.909113 -2.055250 H -5.980376 -1.354080 -0.494343 NMA-30water-NPT-pos-1_02676 FINAL SINGLE POINT ENERGY -248.228912294903 Magnitude (Debye) : 4.00329 C -2.107694 -0.508114 -2.238718 H -1.830610 -1.563787 -2.315803 H -1.738016 -0.080227 -1.241235 H -1.625745 0.169575 -2.940180 C -3.594343 -0.144880 -2.306836 O -3.811888 1.035380 -2.541119 N -4.542973 -1.040158 -1.968996 H -4.094933 -1.919503 -1.716019 C -5.832749 -0.691405 -1.374796 H -5.794132 0.357440 -1.069110 H -6.660362 -0.910614 -2.042785 H -5.974953 -1.364843 -0.490858 NMA-30water-NPT-pos-1_02677 FINAL SINGLE POINT ENERGY -248.230434570908 Magnitude (Debye) : 3.94971 C -2.103277 -0.510829 -2.232014 H -1.813257 -1.584175 -2.353759 H -1.767977 -0.125062 -1.229081 H -1.612998 0.158233 -2.930028 C -3.597892 -0.142575 -2.308469 O -3.817296 1.029729 -2.541041 N -4.541751 -1.046641 -1.972910 H -4.095086 -1.918893 -1.724573 C -5.834782 -0.702704 -1.373223 H -5.779842 0.344641 -1.037061 H -6.659080 -0.909448 -2.032089 H -5.967938 -1.368827 -0.491835 NMA-30water-NPT-pos-1_02678 FINAL SINGLE POINT ENERGY -248.231045308170 Magnitude (Debye) : 3.91899 C -2.099278 -0.513859 -2.224623 H -1.799480 -1.593869 -2.391198 H -1.801114 -0.176377 -1.224359 H -1.598442 0.144067 -2.923008 C -3.600573 -0.140872 -2.309459 O -3.823106 1.024999 -2.541217 N -4.539944 -1.053129 -1.976935 H -4.099187 -1.920081 -1.732124 C -5.836099 -0.714221 -1.370950 H -5.768652 0.328039 -1.007271 H -6.658861 -0.906010 -2.025118 H -5.959853 -1.368027 -0.496164 NMA-30water-NPT-pos-1_02679 FINAL SINGLE POINT ENERGY -248.230708097513 Magnitude (Debye) : 3.91657 C -2.095968 -0.517769 -2.217243 H -1.791102 -1.590181 -2.426352 H -1.834035 -0.231000 -1.221263 H -1.582220 0.128953 -2.918110 C -3.602306 -0.140176 -2.309815 O -3.829396 1.021413 -2.541730 N -4.537798 -1.059404 -1.981139 H -4.105479 -1.925720 -1.737968 C -5.836488 -0.725615 -1.368003 H -5.761041 0.307077 -0.981145 H -6.661414 -0.900658 -2.023111 H -5.951466 -1.365660 -0.501413 NMA-30water-NPT-pos-1_02680 FINAL SINGLE POINT ENERGY -248.230085892130 Magnitude (Debye) : 3.94246 C -2.093624 -0.522840 -2.210703 H -1.789077 -1.573856 -2.457909 H -1.863321 -0.285640 -1.212478 H -1.564873 0.114445 -2.913626 C -3.603044 -0.140745 -2.309564 O -3.836203 1.019086 -2.542635 N -4.535502 -1.065325 -1.985543 H -4.112638 -1.937243 -1.741827 C -5.835862 -0.736620 -1.364618 H -5.757164 0.282655 -0.959579 H -6.666824 -0.893597 -2.025940 H -5.943647 -1.365579 -0.504503 NMA-30water-NPT-pos-1_02681 FINAL SINGLE POINT ENERGY -248.229811774952 Magnitude (Debye) : 3.99105 C -2.092452 -0.528985 -2.205629 H -1.793408 -1.548914 -2.485341 H -1.886554 -0.338056 -1.192590 H -1.547228 0.101837 -2.907357 C -3.602764 -0.142662 -2.308747 O -3.843512 1.018002 -2.543950 N -4.533146 -1.070902 -1.990099 H -4.120246 -1.953909 -1.744086 C -5.834263 -0.747115 -1.361157 H -5.756812 0.257025 -0.942792 H -6.673462 -0.884956 -2.032041 H -5.937159 -1.371240 -0.502921 NMA-30water-NPT-pos-1_02682 FINAL SINGLE POINT ENERGY -248.229401895303 Magnitude (Debye) : 4.05231 C -2.092554 -0.535743 -2.202085 H -1.803131 -1.522272 -2.509170 H -1.903010 -0.387642 -1.161848 H -1.530165 0.092296 -2.897047 C -3.601462 -0.145817 -2.307411 O -3.851251 1.018009 -2.545645 N -4.530725 -1.076279 -1.994692 H -4.128645 -1.973003 -1.745712 C -5.831812 -0.757161 -1.357938 H -5.759444 0.233296 -0.930317 H -6.678731 -0.874998 -2.039018 H -5.932466 -1.384506 -0.496121 NMA-30water-NPT-pos-1_02683 FINAL SINGLE POINT ENERGY -248.228190664053 Magnitude (Debye) : 4.11516 C -2.093960 -0.542434 -2.199531 H -1.816548 -1.502516 -2.530952 H -1.913338 -0.434822 -1.126306 H -1.514407 0.086911 -2.880838 C -3.599157 -0.149928 -2.305608 O -3.859301 1.018838 -2.547652 N -4.528191 -1.081656 -1.999174 H -4.138339 -1.991057 -1.747902 C -5.828639 -0.766974 -1.355103 H -5.764307 0.214555 -0.921217 H -6.680125 -0.864267 -2.044502 H -5.929644 -1.405027 -0.486116 NMA-30water-NPT-pos-1_02684 FINAL SINGLE POINT ENERGY -248.227119104104 Magnitude (Debye) : 4.17149 C -2.096653 -0.548474 -2.197174 H -1.831992 -1.497009 -2.552584 H -1.918731 -0.480064 -1.094208 H -1.500413 0.086551 -2.857572 C -3.595922 -0.154592 -2.303406 O -3.867520 1.020144 -2.549882 N -4.525514 -1.087187 -2.003407 H -4.149431 -2.005243 -1.751689 C -5.824844 -0.776804 -1.352592 H -5.770588 0.202778 -0.914519 H -6.676074 -0.853586 -2.046873 H -5.928459 -1.430622 -0.476697 NMA-30water-NPT-pos-1_02685 FINAL SINGLE POINT ENERGY -248.227404417599 Magnitude (Debye) : 4.21843 C -2.100539 -0.553698 -2.194385 H -1.848837 -1.508092 -2.574925 H -1.920362 -0.523488 -1.072468 H -1.488390 0.091633 -2.826877 C -3.591905 -0.159342 -2.300888 O -3.875779 1.021555 -2.552251 N -4.522724 -1.092923 -2.007296 H -4.161362 -2.014318 -1.757673 C -5.820485 -0.786796 -1.350213 H -5.777538 0.198000 -0.909653 H -6.666406 -0.843945 -2.045659 H -5.928533 -1.458310 -0.471895 NMA-30water-NPT-pos-1_02686 FINAL SINGLE POINT ENERGY -248.228684294439 Magnitude (Debye) : 4.25774 C -2.105429 -0.558459 -2.190905 H -1.867746 -1.531676 -2.596923 H -1.919226 -0.564946 -1.065093 H -1.478381 0.101958 -2.789098 C -3.587343 -0.163720 -2.298154 O -3.883971 1.022711 -2.554692 N -4.519911 -1.098782 -2.010806 H -4.172934 -2.018967 -1.765892 C -5.815574 -0.796921 -1.347720 H -5.784492 0.198262 -0.906607 H -6.652411 -0.836336 -2.041635 H -5.929485 -1.485301 -0.474692 NMA-30water-NPT-pos-1_02687 FINAL SINGLE POINT ENERGY -248.229912906784 Magnitude (Debye) : 4.29367 C -2.111101 -0.563391 -2.186820 H -1.889805 -1.559817 -2.616282 H -1.916095 -0.604223 -1.072828 H -1.470371 0.116707 -2.745139 C -3.582544 -0.167325 -2.295303 O -3.892007 1.023298 -2.557159 N -4.517192 -1.104561 -2.013954 H -4.182526 -2.021556 -1.775876 C -5.810084 -0.806992 -1.344904 H -5.790822 0.200390 -0.905704 H -6.636528 -0.831607 -2.036616 H -5.930994 -1.509650 -0.486354 NMA-30water-NPT-pos-1_02688 FINAL SINGLE POINT ENERGY -248.230519526984 Magnitude (Debye) : 4.32992 C -2.117360 -0.569075 -2.182450 H -1.915584 -1.584498 -2.630845 H -1.911474 -0.641244 -1.093137 H -1.464394 0.134550 -2.696308 C -3.577858 -0.169851 -2.292416 O -3.899810 1.023063 -2.559621 N -4.514665 -1.109995 -2.016784 H -4.188502 -2.025224 -1.786871 C -5.803970 -0.816736 -1.341669 H -5.795914 0.201093 -0.907212 H -6.621646 -0.830346 -2.032910 H -5.932844 -1.530613 -0.506240 NMA-30water-NPT-pos-1_02689 FINAL SINGLE POINT ENERGY -248.230429510621 Magnitude (Debye) : 4.36684 C -2.124071 -0.575850 -2.178269 H -1.944787 -1.599896 -2.639523 H -1.905511 -0.676277 -1.120315 H -1.460607 0.153801 -2.644178 C -3.573644 -0.171101 -2.289545 O -3.907303 1.021826 -2.562061 N -4.512364 -1.114863 -2.019340 H -4.189735 -2.032420 -1.798230 C -5.797220 -0.825862 -1.338110 H -5.799195 0.197885 -0.911041 H -6.610094 -0.832834 -2.032500 H -5.934957 -1.548805 -0.531922 NMA-30water-NPT-pos-1_02690 FINAL SINGLE POINT ENERGY -248.229694893415 Magnitude (Debye) : 4.40006 C -2.131156 -0.583745 -2.174823 H -1.976339 -1.603149 -2.642612 H -1.897972 -0.710090 -1.146220 H -1.459293 0.172591 -2.590506 C -3.570229 -0.170997 -2.286706 O -3.914408 1.019484 -2.564468 N -4.510227 -1.119084 -2.021631 H -4.186032 -2.043512 -1.809734 C -5.789899 -0.834114 -1.334545 H -5.800192 0.189618 -0.916594 H -6.602733 -0.839061 -2.036238 H -5.937416 -1.566065 -0.559621 NMA-30water-NPT-pos-1_02691 FINAL SINGLE POINT ENERGY -248.228602728996 Magnitude (Debye) : 4.42159 C -2.138568 -0.592493 -2.172544 H -2.008590 -1.594512 -2.641837 H -1.888516 -0.743841 -1.162517 H -1.460752 0.189085 -2.537154 C -3.567876 -0.169572 -2.283869 O -3.921039 1.016003 -2.566825 N -4.508098 -1.122740 -2.023634 H -4.178157 -2.056508 -1.821624 C -5.782158 -0.841332 -1.331469 H -5.798587 0.176683 -0.922765 H -6.598654 -0.848761 -2.043521 H -5.940401 -1.584839 -0.585119 NMA-30water-NPT-pos-1_02692 FINAL SINGLE POINT ENERGY -248.227540914258 Magnitude (Debye) : 4.42259 C -2.146239 -0.601589 -2.171454 H -2.039534 -1.577357 -2.640287 H -1.877447 -0.778532 -1.164407 H -1.465142 0.201709 -2.485988 C -3.566768 -0.166956 -2.280963 O -3.927115 1.011422 -2.569117 N -4.505764 -1.126010 -2.025305 H -4.167423 -2.068094 -1.834321 C -5.774202 -0.847537 -1.329401 H -5.794263 0.160905 -0.928040 H -6.595715 -0.861453 -2.052644 H -5.944004 -1.606965 -0.605115 NMA-30water-NPT-pos-1_02693 FINAL SINGLE POINT ENERGY -248.226067325208 Magnitude (Debye) : 4.39723 C -2.154025 -0.610399 -2.170992 H -2.067081 -1.557813 -2.642170 H -1.866420 -0.814326 -1.153178 H -1.472315 0.209366 -2.438759 C -3.567010 -0.163370 -2.277891 O -3.932579 1.005853 -2.571335 N -4.503028 -1.129066 -2.026615 H -4.155153 -2.075201 -1.848088 C -5.766273 -0.853006 -1.328720 H -5.787345 0.145077 -0.930717 H -6.591514 -0.876456 -2.061556 H -5.947974 -1.632389 -0.618395 NMA-30water-NPT-pos-1_02694 FINAL SINGLE POINT ENERGY -248.224268631229 Magnitude (Debye) : 4.34634 C -2.161733 -0.618309 -2.170204 H -2.089419 -1.543189 -2.651999 H -1.858210 -0.850446 -1.134899 H -1.481701 0.211619 -2.397006 C -3.568647 -0.159119 -2.274558 O -3.937426 0.999481 -2.573499 N -4.499765 -1.132003 -2.027570 H -4.142289 -2.076192 -1.862837 C -5.758629 -0.858219 -1.329577 H -5.778182 0.132040 -0.929296 H -6.584259 -0.892931 -2.068565 H -5.951609 -1.658817 -0.625947 NMA-30water-NPT-pos-1_02695 FINAL SINGLE POINT ENERGY -248.223313592916 Magnitude (Debye) : 4.27869 C -2.169186 -0.624981 -2.168179 H -2.105398 -1.538570 -2.672883 H -1.855694 -0.885710 -1.116872 H -1.492243 0.208806 -2.361993 C -3.571664 -0.154593 -2.270882 O -3.941709 0.992572 -2.575659 N -4.495945 -1.134799 -2.028211 H -4.129194 -2.071401 -1.878086 C -5.751510 -0.863688 -1.331907 H -5.767288 0.123464 -0.922976 H -6.573268 -0.909930 -2.072793 H -5.953905 -1.682641 -0.629984 NMA-30water-NPT-pos-1_02696 FINAL SINGLE POINT ENERGY -248.223629142598 Magnitude (Debye) : 4.20843 C -2.176268 -0.630574 -2.164409 H -2.114724 -1.543474 -2.704628 H -1.860999 -0.919087 -1.105016 H -1.502434 0.202026 -2.334648 C -3.575983 -0.150247 -2.266806 O -3.945519 0.985450 -2.577893 N -4.491619 -1.137326 -2.028597 H -4.115631 -2.063044 -1.893032 C -5.745085 -0.869748 -1.335475 H -5.755258 0.118961 -0.912053 H -6.559118 -0.926472 -2.074360 H -5.953852 -1.700387 -0.632739 NMA-30water-NPT-pos-1_02697 FINAL SINGLE POINT ENERGY -248.224436570837 Magnitude (Debye) : 4.15098 C -2.182946 -0.635681 -2.158890 H -2.117859 -1.552152 -2.743532 H -1.875141 -0.949967 -1.102846 H -1.510555 0.192889 -2.315486 C -3.581453 -0.146575 -2.262299 O -3.948969 0.978476 -2.580290 N -4.486893 -1.139396 -2.028788 H -4.100970 -2.054524 -1.906733 C -5.739412 -0.876476 -1.339938 H -5.742724 0.116213 -0.897938 H -6.543532 -0.941640 -2.074359 H -5.950685 -1.709800 -0.635683 NMA-30water-NPT-pos-1_02698 FINAL SINGLE POINT ENERGY -248.225213662019 Magnitude (Debye) : 4.11922 C -2.189248 -0.640981 -2.151994 H -2.115755 -1.557214 -2.784152 H -1.897983 -0.978268 -1.111241 H -1.515122 0.183012 -2.304507 C -3.587860 -0.144057 -2.257351 O -3.952178 0.972019 -2.582947 N -4.481889 -1.140857 -2.028820 H -4.084637 -2.049105 -1.918352 C -5.734441 -0.883724 -1.344927 H -5.730348 0.112033 -0.882761 H -6.528985 -0.954659 -2.074571 H -5.944049 -1.710356 -0.639238 NMA-30water-NPT-pos-1_02699 FINAL SINGLE POINT ENERGY -248.225970481343 Magnitude (Debye) : 4.11990 C -2.195227 -0.646923 -2.144325 H -2.109630 -1.552851 -2.821308 H -1.928277 -1.004547 -1.128370 H -1.515407 0.173415 -2.301097 C -3.594929 -0.143091 -2.251986 O -3.955246 0.966407 -2.585943 N -4.476699 -1.141703 -2.028698 H -4.066697 -2.048406 -1.927361 C -5.730050 -0.891216 -1.350129 H -5.718787 0.103662 -0.868790 H -6.518006 -0.964954 -2.076896 H -5.934066 -1.703352 -0.642748 NMA-30water-NPT-pos-1_02700 FINAL SINGLE POINT ENERGY -248.226480272538 Magnitude (Debye) : 4.15223 C -2.200927 -0.653578 -2.136620 H -2.100780 -1.536082 -2.851222 H -1.963785 -1.030147 -1.149696 H -1.511771 0.164134 -2.303956 C -3.602335 -0.143922 -2.246262 O -3.958232 0.961887 -2.589321 N -4.471355 -1.142119 -2.028384 H -4.048159 -2.051665 -1.933597 C -5.726089 -0.898631 -1.355383 H -5.708626 0.089695 -0.857911 H -6.512274 -0.972155 -2.082564 H -5.921322 -1.691658 -0.644638 NMA-30water-NPT-pos-1_02701 FINAL SINGLE POINT ENERGY -248.226266784790 Magnitude (Debye) : 4.20869 C -2.206363 -0.660656 -2.129670 H -2.090437 -1.506828 -2.872001 H -2.001611 -1.057172 -1.168584 H -1.505564 0.154337 -2.311106 C -3.609721 -0.146585 -2.240277 O -3.961143 0.958588 -2.593074 N -4.465853 -1.142443 -2.027811 H -4.030710 -2.056365 -1.937150 C -5.722454 -0.905698 -1.360717 H -5.700309 0.070505 -0.851290 H -6.511931 -0.976098 -2.091501 H -5.906754 -1.679070 -0.642855 NMA-30water-NPT-pos-1_02702 FINAL SINGLE POINT ENERGY -248.225376709247 Magnitude (Debye) : 4.27824 C -2.211519 -0.667622 -2.124130 H -2.079632 -1.467719 -2.883934 H -2.038911 -1.087882 -1.178399 H -1.498640 0.142904 -2.320034 C -3.616731 -0.150878 -2.234190 O -3.963949 0.956508 -2.597147 N -4.460221 -1.143066 -2.026899 H -4.016085 -2.059686 -1.938222 C -5.719143 -0.912275 -1.366311 H -5.694103 0.048242 -0.849183 H -6.515569 -0.976859 -2.102275 H -5.891421 -1.669210 -0.635702 NMA-30water-NPT-pos-1_02703 FINAL SINGLE POINT ENERGY -248.223774469385 Magnitude (Debye) : 4.34871 C -2.216347 -0.673895 -2.120204 H -2.069048 -1.423851 -2.889700 H -2.073708 -1.123293 -1.175994 H -1.492718 0.129129 -2.327958 C -3.623052 -0.156387 -2.228223 O -3.966615 0.955528 -2.601459 N -4.454582 -1.144343 -2.025583 H -4.005470 -2.059808 -1.937000 C -5.716268 -0.918434 -1.372363 H -5.690105 0.026447 -0.850968 H -6.520890 -0.974808 -2.112681 H -5.876221 -1.664253 -0.622887 NMA-30water-NPT-pos-1_02704 FINAL SINGLE POINT ENERGY -248.220873104568 Magnitude (Debye) : 4.41036 C -2.220807 -0.679041 -2.117464 H -2.058921 -1.382149 -2.894176 H -2.105105 -1.161996 -1.163880 H -1.488860 0.113233 -2.332154 C -3.628422 -0.162541 -2.222640 O -3.969111 0.955441 -2.605915 N -4.449170 -1.146528 -2.023817 H -3.999191 -2.056599 -1.933579 C -5.714010 -0.924444 -1.378957 H -5.688279 0.009171 -0.855448 H -6.525610 -0.970630 -2.120582 H -5.861725 -1.664230 -0.606138 NMA-30water-NPT-pos-1_02705 FINAL SINGLE POINT ENERGY -248.216998937639 Magnitude (Debye) : 4.45843 C -2.224922 -0.682879 -2.115060 H -2.049165 -1.349666 -2.903046 H -2.132731 -1.200596 -1.148612 H -1.487198 0.096492 -2.330303 C -3.632640 -0.168704 -2.217723 O -3.971415 0.955992 -2.610413 N -4.444298 -1.149743 -2.021584 H -3.996664 -2.051702 -1.927923 C -5.712542 -0.930637 -1.385977 H -5.688507 -0.000332 -0.861488 H -6.528175 -0.965261 -2.124601 H -5.848250 -1.667407 -0.588787 NMA-30water-NPT-pos-1_02706 FINAL SINGLE POINT ENERGY -248.213756094243 Magnitude (Debye) : 4.49409 C -2.228767 -0.685545 -2.112226 H -2.039906 -1.330816 -2.919857 H -2.156204 -1.235312 -1.137262 H -1.486961 0.080980 -2.320753 C -3.635577 -0.174274 -2.213731 O -3.973511 0.956907 -2.614858 N -4.440304 -1.153974 -2.018890 H -3.996620 -2.048048 -1.919872 C -5.711963 -0.937224 -1.393120 H -5.690643 -0.000880 -0.868703 H -6.528151 -0.959767 -2.124491 H -5.836055 -1.671354 -0.574610 NMA-30water-NPT-pos-1_02707 FINAL SINGLE POINT ENERGY -248.212159168527 Magnitude (Debye) : 4.52222 C -2.232401 -0.687497 -2.108684 H -2.032057 -1.325423 -2.943433 H -2.175040 -1.263282 -1.134971 H -1.486813 0.068968 -2.302652 C -3.637181 -0.178774 -2.210880 O -3.975385 0.957928 -2.619162 N -4.437466 -1.159109 -2.015769 H -3.997603 -2.048772 -1.909223 C -5.712264 -0.944186 -1.399955 H -5.694533 0.006188 -0.877745 H -6.526279 -0.955215 -2.121189 H -5.825485 -1.673948 -0.566673 NMA-30water-NPT-pos-1_02708 FINAL SINGLE POINT ENERGY -248.212074834198 Magnitude (Debye) : 4.54732 C -2.235809 -0.689333 -2.104661 H -2.027181 -1.329538 -2.968478 H -2.188790 -1.283125 -1.144090 H -1.485429 0.062209 -2.275897 C -3.637490 -0.181903 -2.209319 O -3.977010 0.958829 -2.623247 N -4.435928 -1.165014 -2.012274 H -3.998652 -2.055731 -1.895883 C -5.713336 -0.951282 -1.406030 H -5.699990 0.017699 -0.889913 H -6.524222 -0.952558 -2.116567 H -5.817012 -1.673978 -0.566586 NMA-30water-NPT-pos-1_02709 FINAL SINGLE POINT ENERGY -248.213123546785 Magnitude (Debye) : 4.56996 C -2.238894 -0.691519 -2.100658 H -2.026702 -1.337927 -2.988620 H -2.197186 -1.295107 -1.164052 H -1.482149 0.061314 -2.240974 C -3.636621 -0.183566 -2.209110 O -3.978341 0.959420 -2.627040 N -4.435634 -1.171602 -2.008458 H -3.999761 -2.068413 -1.880028 C -5.714997 -0.958139 -1.410998 H -5.706760 0.029939 -0.906441 H -6.523961 -0.952565 -2.112895 H -5.811195 -1.671395 -0.574169 NMA-30water-NPT-pos-1_02710 FINAL SINGLE POINT ENERGY -248.214787090472 Magnitude (Debye) : 4.58601 C -2.241490 -0.694203 -2.097249 H -2.031264 -1.345979 -2.998993 H -2.200213 -1.301234 -1.191434 H -1.477390 0.065500 -2.198818 C -3.634751 -0.183853 -2.210229 O -3.979309 0.959550 -2.630467 N -4.436345 -1.178827 -2.004373 H -4.001756 -2.084092 -1.862143 C -5.717053 -0.964334 -1.414727 H -5.714514 0.039784 -0.927920 H -6.526957 -0.955801 -2.112095 H -5.808635 -1.667345 -0.587406 NMA-30water-NPT-pos-1_02711 FINAL SINGLE POINT ENERGY -248.216459217166 Magnitude (Debye) : 4.58875 C -2.243393 -0.697172 -2.094981 H -2.040536 -1.350531 -2.997356 H -2.198144 -1.305199 -1.220295 H -1.472581 0.072821 -2.150797 C -3.632112 -0.183010 -2.212573 O -3.979845 0.959111 -2.633466 N -4.437724 -1.186628 -2.000075 H -4.005691 -2.099102 -1.842916 C -5.719392 -0.969474 -1.417358 H -5.722900 0.045373 -0.954055 H -6.533426 -0.962654 -2.115081 H -5.809928 -1.663958 -0.602754 NMA-30water-NPT-pos-1_02712 FINAL SINGLE POINT ENERGY -248.218058376859 Magnitude (Debye) : 4.57215 C -2.244419 -0.699946 -2.094265 H -2.053274 -1.350142 -2.984377 H -2.191545 -1.311686 -1.243423 H -1.469629 0.080786 -2.098748 C -3.628981 -0.181395 -2.215984 O -3.979910 0.958042 -2.636005 N -4.439438 -1.194869 -1.995644 H -4.012227 -2.110324 -1.823020 C -5.722038 -0.973267 -1.419271 H -5.731623 0.046376 -0.983683 H -6.542150 -0.973356 -2.121540 H -5.815603 -1.663733 -0.615997 NMA-30water-NPT-pos-1_02713 FINAL SINGLE POINT ENERGY -248.219835053775 Magnitude (Debye) : 4.53339 C -2.244464 -0.701973 -2.095160 H -2.067474 -1.345253 -2.963608 H -2.181318 -1.324500 -1.255099 H -1.470239 0.087062 -2.044919 C -3.625664 -0.179442 -2.220262 O -3.979507 0.956330 -2.638088 N -4.441237 -1.203310 -1.991184 H -4.021283 -2.116182 -1.802922 C -5.725143 -0.975626 -1.420937 H -5.740510 0.044000 -1.014955 H -6.550944 -0.987967 -2.130259 H -5.825975 -1.668407 -0.623703 NMA-30water-NPT-pos-1_02714 FINAL SINGLE POINT ENERGY -248.221129942741 Magnitude (Debye) : 4.47432 C -2.243511 -0.702865 -2.097143 H -2.080575 -1.338221 -2.941153 H -2.168812 -1.344275 -1.254148 H -1.475373 0.090001 -1.991762 C -3.622456 -0.177624 -2.225173 O -3.978678 0.954011 -2.639755 N -4.442973 -1.211607 -1.986820 H -4.031948 -2.117027 -1.782749 C -5.728910 -0.976742 -1.422730 H -5.749537 0.040696 -1.045629 H -6.557464 -1.006329 -2.139738 H -5.840943 -1.677789 -0.624673 NMA-30water-NPT-pos-1_02715 FINAL SINGLE POINT ENERGY -248.221030027486 Magnitude (Debye) : 4.40276 C -2.241626 -0.702500 -2.099179 H -2.089839 -1.332760 -2.924481 H -2.155831 -1.367994 -1.244370 H -1.484980 0.088946 -1.941666 C -3.619614 -0.176423 -2.230462 O -3.977480 0.951158 -2.641067 N -4.444595 -1.219337 -1.982678 H -4.042631 -2.114930 -1.762246 C -5.733526 -0.977058 -1.424820 H -5.758828 0.039474 -1.073491 H -6.559920 -1.028034 -2.148745 H -5.859871 -1.689457 -0.620298 NMA-30water-NPT-pos-1_02716 FINAL SINGLE POINT ENERGY -248.220157523054 Magnitude (Debye) : 4.33257 C -2.238926 -0.701024 -2.100165 H -2.092971 -1.332162 -2.919765 H -2.144369 -1.390903 -1.231933 H -1.497947 0.084348 -1.896683 C -3.617338 -0.176297 -2.235872 O -3.975974 0.947872 -2.642097 N -4.446125 -1.226075 -1.978870 H -4.051486 -2.112840 -1.740899 C -5.739111 -0.977103 -1.427180 H -5.768624 0.042772 -1.096869 H -6.557509 -1.052423 -2.156663 H -5.881651 -1.699680 -0.613560 NMA-30water-NPT-pos-1_02717 FINAL SINGLE POINT ENERGY -248.219807494247 Magnitude (Debye) : 4.27984 C -2.235560 -0.698868 -2.099438 H -2.088758 -1.336837 -2.928671 H -2.136194 -1.408748 -1.222528 H -1.512222 0.077731 -1.858311 C -3.615758 -0.177650 -2.241168 O -3.974216 0.944264 -2.642924 N -4.447607 -1.231487 -1.975471 H -4.057042 -2.113147 -1.718248 C -5.745689 -0.977273 -1.429666 H -5.779211 0.051296 -1.115035 H -6.550526 -1.078615 -2.163618 H -5.904922 -1.704797 -0.607547 NMA-30water-NPT-pos-1_02718 FINAL SINGLE POINT ENERGY -248.220127761765 Magnitude (Debye) : 4.25655 C -2.231681 -0.696699 -2.096960 H -2.077232 -1.343509 -2.947486 H -2.132557 -1.418901 -1.219963 H -1.525159 0.071421 -1.827371 C -3.614917 -0.180797 -2.246143 O -3.972235 0.940428 -2.643607 N -4.449036 -1.235427 -1.972478 H -4.058803 -2.116291 -1.694285 C -5.753161 -0.977704 -1.432088 H -5.790825 0.063556 -1.128295 H -6.540214 -1.105576 -2.170414 H -5.928301 -1.702271 -0.604375 NMA-30water-NPT-pos-1_02719 FINAL SINGLE POINT ENERGY -248.220771491824 Magnitude (Debye) : 4.26613 C -2.227433 -0.695198 -2.093136 H -2.059276 -1.347043 -2.969575 H -2.134058 -1.420625 -1.225797 H -1.534149 0.067973 -1.804072 C -3.614773 -0.185929 -2.250624 O -3.970018 0.936426 -2.644170 N -4.450336 -1.237955 -1.969797 H -4.057368 -2.120423 -1.669676 C -5.761305 -0.978268 -1.434279 H -5.803596 0.076494 -1.137704 H -6.528382 -1.132196 -2.178287 H -5.950582 -1.691170 -0.604712 NMA-30water-NPT-pos-1_02720 FINAL SINGLE POINT ENERGY -248.221830178266 Magnitude (Debye) : 4.30311 C -2.222930 -0.694804 -2.088544 H -2.036112 -1.342866 -2.988533 H -2.140627 -1.415084 -1.239292 H -1.537443 0.069319 -1.788288 C -3.615216 -0.193089 -2.254485 O -3.967530 0.932275 -2.644612 N -4.451403 -1.239271 -1.967266 H -4.054018 -2.122428 -1.645581 C -5.769838 -0.978669 -1.436176 H -5.817551 0.086736 -1.144651 H -6.516896 -1.157357 -2.188473 H -5.970916 -1.672276 -0.607686 NMA-30water-NPT-pos-1_02721 FINAL SINGLE POINT ENERGY -248.223340337535 Magnitude (Debye) : 4.35585 C -2.218239 -0.695552 -2.083790 H -2.008981 -1.328247 -2.999930 H -2.151558 -1.405309 -1.257431 H -1.534844 0.076005 -1.779888 C -3.616118 -0.202161 -2.257666 O -3.964748 0.927949 -2.644923 N -4.452178 -1.239621 -1.964707 H -4.050110 -2.119464 -1.623206 C -5.778505 -0.978563 -1.437886 H -5.832659 0.091769 -1.150497 H -6.507140 -1.179951 -2.201692 H -5.988952 -1.647921 -0.611052 NMA-30water-NPT-pos-1_02722 FINAL SINGLE POINT ENERGY -248.224973154151 Magnitude (Debye) : 4.41068 C -2.213372 -0.697069 -2.079446 H -1.978965 -1.302566 -3.001830 H -2.165628 -1.395938 -1.275193 H -1.527805 0.086960 -1.778822 C -3.617350 -0.212876 -2.260178 O -3.961676 0.923392 -2.645096 N -4.452694 -1.239213 -1.961964 H -4.046597 -2.110111 -1.603377 C -5.787136 -0.977662 -1.439701 H -5.848854 0.090660 -1.156352 H -6.499667 -1.198875 -2.217725 H -6.004839 -1.621479 -0.611714 NMA-30water-NPT-pos-1_02723 FINAL SINGLE POINT ENERGY -248.226483312979 Magnitude (Debye) : 4.45581 C -2.208316 -0.698696 -2.075964 H -1.946849 -1.267201 -2.994815 H -2.181331 -1.392168 -1.286767 H -1.518885 0.099981 -1.784867 C -3.618790 -0.224839 -2.262093 O -3.958341 0.918521 -2.645130 N -4.453084 -1.238180 -1.958926 H -4.043795 -2.094860 -1.586248 C -5.795652 -0.975832 -1.442014 H -5.866038 0.084332 -1.162949 H -6.494226 -1.213091 -2.235371 H -6.019009 -1.596414 -0.606772 NMA-30water-NPT-pos-1_02724 FINAL SINGLE POINT ENERGY -248.227721486346 Magnitude (Debye) : 4.48412 C -2.203073 -0.699756 -2.073491 H -1.912952 -1.225311 -2.981908 H -2.197147 -1.397552 -1.288085 H -1.510899 0.112616 -1.797253 C -3.620313 -0.237561 -2.263527 O -3.954782 0.913240 -2.645019 N -4.453564 -1.236572 -1.955530 H -4.041355 -2.076023 -1.571217 C -5.804041 -0.973166 -1.445169 H -5.884074 0.075430 -1.170584 H -6.490150 -1.221786 -2.252819 H -6.031767 -1.575103 -0.594936 NMA-30water-NPT-pos-1_02725 FINAL SINGLE POINT ENERGY -248.227899952645 Magnitude (Debye) : 4.49416 C -2.197722 -0.699834 -2.071708 H -1.877009 -1.181388 -2.968168 H -2.211620 -1.411818 -1.279339 H -1.506165 0.123013 -1.814423 C -3.621780 -0.250510 -2.264622 O -3.951036 0.907453 -2.644754 N -4.454396 -1.234390 -1.951749 H -4.038487 -2.057104 -1.557080 C -5.812329 -0.969975 -1.449308 H -5.902792 0.067736 -1.179175 H -6.486852 -1.224573 -2.268251 H -6.042973 -1.558104 -0.577512 NMA-30water-NPT-pos-1_02726 FINAL SINGLE POINT ENERGY -248.226522648474 Magnitude (Debye) : 4.48965 C -2.192452 -0.698886 -2.069945 H -1.838387 -1.140257 -2.959324 H -2.223238 -1.430928 -1.264914 H -1.506035 0.130497 -1.834078 C -3.623027 -0.263151 -2.265529 O -3.947132 0.901081 -2.644330 N -4.455848 -1.231661 -1.947565 H -4.034477 -2.041601 -1.542509 C -5.820542 -0.966664 -1.454334 H -5.921968 0.065020 -1.188454 H -6.484199 -1.221616 -2.280411 H -6.052070 -1.544408 -0.558083 NMA-30water-NPT-pos-1_02727 FINAL SINGLE POINT ENERGY -248.224370197420 Magnitude (Debye) : 4.47680 C -2.187503 -0.697188 -2.067582 H -1.796944 -1.105535 -2.959157 H -2.230430 -1.449390 -1.250793 H -1.510714 0.135766 -1.853429 C -3.623858 -0.274994 -2.266389 O -3.943083 0.894064 -2.643737 N -4.458113 -1.228515 -1.942923 H -4.029323 -2.031566 -1.526726 C -5.828650 -0.963527 -1.459952 H -5.941214 0.069589 -1.198279 H -6.482636 -1.213627 -2.288945 H -6.058408 -1.532340 -0.541134 NMA-30water-NPT-pos-1_02728 FINAL SINGLE POINT ENERGY -248.222339498278 Magnitude (Debye) : 4.46045 C -2.183032 -0.695216 -2.064417 H -1.754129 -1.078527 -2.967177 H -2.231790 -1.462514 -1.242023 H -1.519387 0.140677 -1.869602 C -3.624044 -0.285633 -2.267312 O -3.938868 0.886373 -2.642959 N -4.461255 -1.225214 -1.937702 H -4.024105 -2.026796 -1.509953 C -5.836535 -0.960595 -1.465767 H -5.959868 0.081276 -1.208855 H -6.483097 -1.201749 -2.294458 H -6.061582 -1.520429 -0.530559 NMA-30water-NPT-pos-1_02729 FINAL SINGLE POINT ENERGY -248.220880838047 Magnitude (Debye) : 4.44219 C -2.179052 -0.693476 -2.060718 H -1.713147 -1.058556 -2.978957 H -2.226335 -1.467507 -1.241522 H -1.530651 0.147618 -1.880080 C -3.623365 -0.294778 -2.268371 O -3.934459 0.878020 -2.641986 N -4.465221 -1.222110 -1.931743 H -4.020732 -2.025278 -1.493280 C -5.844028 -0.957627 -1.471394 H -5.977011 0.097616 -1.220686 H -6.486750 -1.187375 -2.298250 H -6.061655 -1.507897 -0.528705 NMA-30water-NPT-pos-1_02730 FINAL SINGLE POINT ENERGY -248.220625872854 Magnitude (Debye) : 4.41971 C -2.175459 -0.692327 -2.057012 H -1.677866 -1.044135 -2.988759 H -2.213656 -1.463771 -1.249799 H -1.543184 0.158600 -1.883096 C -3.621668 -0.302290 -2.269602 O -3.929855 0.869069 -2.640831 N -4.469904 -1.219532 -1.924921 H -4.021241 -2.024460 -1.478049 C -5.850981 -0.954226 -1.476586 H -5.991646 0.115016 -1.234298 H -6.494583 -1.171904 -2.301772 H -6.059257 -1.494854 -0.535922 NMA-30water-NPT-pos-1_02731 FINAL SINGLE POINT ENERGY -248.221864429711 Magnitude (Debye) : 4.38840 C -2.172094 -0.691827 -2.053885 H -1.651520 -1.033827 -2.991944 H -2.193936 -1.452942 -1.264964 H -1.556378 0.174362 -1.877860 C -3.618904 -0.308194 -2.270997 O -3.925094 0.859641 -2.639542 N -4.475189 -1.217701 -1.917201 H -4.027098 -2.022455 -1.465205 C -5.857321 -0.949965 -1.481323 H -6.002911 0.130112 -1.249948 H -6.506912 -1.156529 -2.305967 H -6.055558 -1.482307 -0.550478 NMA-30water-NPT-pos-1_02732 FINAL SINGLE POINT ENERGY -248.224182319260 Magnitude (Debye) : 4.34411 C -2.168774 -0.691690 -2.051867 H -1.635943 -1.026550 -2.986105 H -2.167857 -1.438776 -1.282890 H -1.570561 0.193958 -1.864595 C -3.615133 -0.312683 -2.272490 O -3.920247 0.849904 -2.638196 N -4.480964 -1.216669 -1.908664 H -4.038792 -2.018719 -1.454919 C -5.863056 -0.944485 -1.485840 H -6.010219 0.140704 -1.267465 H -6.523050 -1.142114 -2.310841 H -6.052134 -1.472000 -0.568833 NMA-30water-NPT-pos-1_02733 FINAL SINGLE POINT ENERGY -248.226915156621 Magnitude (Debye) : 4.28594 C -2.165354 -0.691354 -2.051345 H -1.631248 -1.021653 -2.971423 H -2.136403 -1.426455 -1.297949 H -1.586676 0.215070 -1.844393 C -3.610509 -0.316098 -2.273952 O -3.915403 0.840063 -2.636887 N -4.487118 -1.216310 -1.899501 H -4.055720 -2.014230 -1.446504 C -5.868263 -0.937561 -1.490546 H -6.013329 0.146179 -1.286228 H -6.541381 -1.129227 -2.315542 H -6.050700 -1.465953 -0.586520 NMA-30water-NPT-pos-1_02734 FINAL SINGLE POINT ENERGY -248.229791220112 Magnitude (Debye) : 4.21743 C -2.161804 -0.690201 -2.052411 H -1.635711 -1.018992 -2.950766 H -2.100682 -1.420703 -1.304944 H -1.605665 0.234811 -1.818987 C -3.605263 -0.318891 -2.275202 O -3.910654 0.830351 -2.635720 N -4.493544 -1.216368 -1.889988 H -4.076406 -2.011196 -1.438606 C -5.873066 -0.929161 -1.495849 H -6.012382 0.147598 -1.305223 H -6.559822 -1.118241 -2.318869 H -6.052744 -1.465602 -0.599757 NMA-30water-NPT-pos-1_02735 FINAL SINGLE POINT ENERGY -248.232237131133 Magnitude (Debye) : 4.14574 C -2.158234 -0.687835 -2.054669 H -1.645839 -1.019035 -2.929534 H -2.062009 -1.423156 -1.301817 H -1.627935 0.250592 -1.790470 C -3.599671 -0.321579 -2.276015 O -3.906089 0.821007 -2.634803 N -4.500126 -1.216531 -1.880434 H -4.099007 -2.012222 -1.429691 C -5.877609 -0.919501 -1.501951 H -6.007875 0.147494 -1.323172 H -6.576393 -1.109394 -2.319885 H -6.059133 -1.470827 -0.607161 NMA-30water-NPT-pos-1_02736 FINAL SINGLE POINT ENERGY -248.233389633485 Magnitude (Debye) : 4.08016 C -2.154839 -0.684233 -2.057222 H -1.656990 -1.022737 -2.914628 H -2.022241 -1.431259 -1.290860 H -1.653083 0.260722 -1.761015 C -3.594021 -0.324676 -2.276143 O -3.901772 0.812255 -2.634230 N -4.506697 -1.216546 -1.871102 H -4.122032 -2.018992 -1.418773 C -5.882013 -0.909018 -1.508754 H -6.000561 0.149280 -1.338712 H -6.589654 -1.102804 -2.318330 H -6.069944 -1.479567 -0.610295 NMA-30water-NPT-pos-1_02737 FINAL SINGLE POINT ENERGY -248.233285094762 Magnitude (Debye) : 4.03108 C -2.151763 -0.679696 -2.059030 H -1.664975 -1.030804 -2.911843 H -1.983826 -1.439993 -1.277096 H -1.679870 0.264761 -1.732619 C -3.588577 -0.328631 -2.275340 O -3.897722 0.804276 -2.634060 N -4.513014 -1.216309 -1.862142 H -4.144861 -2.031153 -1.406012 C -5.886330 -0.898232 -1.515922 H -5.991275 0.156152 -1.350667 H -6.598914 -1.098444 -2.314780 H -6.084589 -1.488443 -0.612550 NMA-30water-NPT-pos-1_02738 FINAL SINGLE POINT ENERGY -248.232614704510 Magnitude (Debye) : 4.00825 C -2.148969 -0.674745 -2.059415 H -1.668081 -1.042460 -2.922555 H -1.949363 -1.444538 -1.265677 H -1.706354 0.263653 -1.706888 C -3.583577 -0.333772 -2.273401 O -3.893925 0.797188 -2.634318 N -4.518789 -1.215885 -1.853590 H -4.167706 -2.046265 -1.392704 C -5.890546 -0.887546 -1.523021 H -5.980771 0.169730 -1.358329 H -6.604262 -1.096132 -2.310581 H -6.102152 -1.493905 -0.617372 NMA-30water-NPT-pos-1_02739 FINAL SINGLE POINT ENERGY -248.231506837492 Magnitude (Debye) : 4.01789 C -2.146247 -0.670039 -2.058308 H -1.667648 -1.054926 -2.942736 H -1.921055 -1.441864 -1.260265 H -1.730163 0.259609 -1.684892 C -3.579250 -0.340269 -2.270198 O -3.890361 0.791029 -2.635008 N -4.523772 -1.215439 -1.845413 H -4.191081 -2.060907 -1.380652 C -5.894621 -0.877115 -1.529648 H -5.969682 0.189163 -1.361662 H -6.606414 -1.095518 -2.307611 H -6.121713 -1.493198 -0.626993 NMA-30water-NPT-pos-1_02740 FINAL SINGLE POINT ENERGY -248.230140454519 Magnitude (Debye) : 4.06018 C -2.143347 -0.666220 -2.056089 H -1.666593 -1.064362 -2.965479 H -1.900345 -1.431186 -1.262487 H -1.748908 0.255631 -1.667189 C -3.575812 -0.348119 -2.265700 O -3.887017 0.785755 -2.636111 N -4.527820 -1.215141 -1.837570 H -4.215252 -2.072100 -1.371384 C -5.898522 -0.866838 -1.535521 H -5.958586 0.211417 -1.361280 H -6.606357 -1.096058 -2.307861 H -6.142550 -1.484877 -0.641904 NMA-30water-NPT-pos-1_02741 FINAL SINGLE POINT ENERGY -248.229039439362 Magnitude (Debye) : 4.12860 C -2.140115 -0.663728 -2.053313 H -1.667590 -1.067321 -2.984285 H -1.887707 -1.413949 -1.271812 H -1.760683 0.254611 -1.654071 C -3.573452 -0.357146 -2.259965 O -3.883884 0.781234 -2.637589 N -4.530905 -1.215093 -1.830039 H -4.239908 -2.078315 -1.365621 C -5.902221 -0.856455 -1.540540 H -5.948075 0.232540 -1.358251 H -6.604836 -1.096968 -2.312913 H -6.164256 -1.468974 -0.660823 NMA-30water-NPT-pos-1_02742 FINAL SINGLE POINT ENERGY -248.228405742108 Magnitude (Debye) : 4.21153 C -2.136528 -0.662646 -2.050514 H -1.672144 -1.061624 -2.994901 H -1.882512 -1.393691 -1.285537 H -1.764526 0.258257 -1.645960 C -3.572301 -0.367028 -2.253119 O -3.880948 0.777263 -2.639374 N -4.533100 -1.215287 -1.822837 H -4.264122 -2.079891 -1.363080 C -5.905703 -0.845665 -1.544814 H -5.938748 0.249078 -1.353833 H -6.601944 -1.097208 -2.323482 H -6.186802 -1.446924 -0.680961 NMA-30water-NPT-pos-1_02743 FINAL SINGLE POINT ENERGY -248.227972983001 Magnitude (Debye) : 4.29558 C -2.132699 -0.662653 -2.048135 H -1.680404 -1.046645 -2.995860 H -1.883070 -1.375645 -1.299032 H -1.760628 0.266414 -1.643639 C -3.572424 -0.377330 -2.245337 O -3.878189 0.773596 -2.641378 N -4.534561 -1.215612 -1.816001 H -4.286554 -2.078918 -1.362580 C -5.908965 -0.834235 -1.548640 H -5.931155 0.259058 -1.349237 H -6.597053 -1.095541 -2.339243 H -6.210527 -1.421208 -0.698631 NMA-30water-NPT-pos-1_02744 FINAL SINGLE POINT ENERGY -248.227680481101 Magnitude (Debye) : 4.36902 C -2.128844 -0.663129 -2.046438 H -1.691231 -1.023324 -2.988540 H -1.887029 -1.365547 -1.306828 H -1.750178 0.277208 -1.648070 C -3.573811 -0.387556 -2.236832 O -3.875594 0.769971 -2.643504 N -4.535502 -1.215905 -1.809578 H -4.305804 -2.078529 -1.362444 C -5.912016 -0.822076 -1.552407 H -5.925715 0.262463 -1.345451 H -6.589106 -1.090705 -2.359016 H -6.235936 -1.394615 -0.710346 NMA-30water-NPT-pos-1_02745 FINAL SINGLE POINT ENERGY -248.227769918609 Magnitude (Debye) : 4.42385 C -2.125224 -0.663423 -2.045358 H -1.702337 -0.994060 -2.977049 H -1.892270 -1.367291 -1.305011 H -1.734950 0.287876 -1.659869 C -3.576365 -0.397190 -2.227825 O -3.873144 0.766146 -2.645647 N -4.536150 -1.216030 -1.803569 H -4.320833 -2.081561 -1.361184 C -5.914872 -0.809315 -1.556443 H -5.922628 0.261304 -1.343097 H -6.577090 -1.081634 -2.381173 H -6.263228 -1.369239 -0.714224 NMA-30water-NPT-pos-1_02746 FINAL SINGLE POINT ENERGY -248.227811527023 Magnitude (Debye) : 4.45589 C -2.122070 -0.663141 -2.044365 H -1.710653 -0.962338 -2.967595 H -1.897779 -1.380623 -1.293704 H -1.716852 0.295778 -1.678816 C -3.579888 -0.405743 -2.218527 O -3.870812 0.761909 -2.647694 N -4.536693 -1.215983 -1.797877 H -4.331293 -2.089069 -1.358196 C -5.917543 -0.796310 -1.560888 H -5.921810 0.259263 -1.342367 H -6.560449 -1.067675 -2.404106 H -6.291809 -1.345750 -0.710976 NMA-30water-NPT-pos-1_02747 FINAL SINGLE POINT ENERGY -248.227196209953 Magnitude (Debye) : 4.46410 C -2.119540 -0.662281 -2.042644 H -1.713303 -0.931846 -2.966503 H -1.903628 -1.401182 -1.277164 H -1.697559 0.299199 -1.703652 C -3.584085 -0.412779 -2.209132 O -3.868567 0.757102 -2.649531 N -4.537275 -1.215920 -1.792309 H -4.337575 -2.099720 -1.353990 C -5.920037 -0.783551 -1.565673 H -5.922905 0.260742 -1.343096 H -6.539354 -1.048720 -2.426630 H -6.320234 -1.323504 -0.703671 NMA-30water-NPT-pos-1_02748 FINAL SINGLE POINT ENERGY -248.226165938685 Magnitude (Debye) : 4.44996 C -2.117687 -0.661168 -2.039571 H -1.709132 -0.905281 -2.976868 H -1.910208 -1.422925 -1.261332 H -1.678282 0.297777 -1.732218 C -3.588608 -0.417953 -2.199822 O -3.866406 0.751632 -2.651065 N -4.538018 -1.216107 -1.786621 H -4.340553 -2.110567 -1.349751 C -5.922365 -0.771478 -1.570586 H -5.925352 0.269283 -1.345043 H -6.514794 -1.025205 -2.448261 H -6.346660 -1.301304 -0.696467 NMA-30water-NPT-pos-1_02749 FINAL SINGLE POINT ENERGY -248.225067414122 Magnitude (Debye) : 4.41666 C -2.116443 -0.660293 -2.035091 H -1.699660 -0.883792 -2.996326 H -1.917592 -1.440564 -1.251326 H -1.659670 0.292481 -1.761819 C -3.593093 -0.421024 -2.190769 O -3.864363 0.745473 -2.652239 N -4.539045 -1.216799 -1.780592 H -4.341234 -2.118562 -1.346594 C -5.924524 -0.760296 -1.575364 H -5.928469 0.285969 -1.348235 H -6.488442 -0.997998 -2.469255 H -6.369465 -1.278186 -0.693206 NMA-30water-NPT-pos-1_02750 FINAL SINGLE POINT ENERGY -248.223972813280 Magnitude (Debye) : 4.36760 C -2.115674 -0.660133 -2.029667 H -1.688369 -0.867519 -3.018460 H -1.925366 -1.450796 -1.250188 H -1.641886 0.285191 -1.789673 C -3.597200 -0.421883 -2.182112 O -3.862506 0.738661 -2.653034 N -4.540473 -1.218141 -1.774075 H -4.340471 -2.121809 -1.345008 C -5.926485 -0.749902 -1.579772 H -5.931510 0.308890 -1.353108 H -6.462292 -0.968180 -2.490349 H -6.387692 -1.253847 -0.696476 NMA-30water-NPT-pos-1_02751 FINAL SINGLE POINT ENERGY -248.223219456118 Magnitude (Debye) : 4.30486 C -2.115263 -0.660993 -2.023983 H -1.679080 -0.856404 -3.036262 H -1.932679 -1.452655 -1.258576 H -1.624862 0.277960 -1.813329 C -3.600642 -0.420558 -2.173945 O -3.860922 0.731294 -2.653470 N -4.542384 -1.220106 -1.767020 H -4.338811 -2.120179 -1.344622 C -5.928186 -0.739967 -1.583688 H -5.933717 0.334106 -1.360310 H -6.438162 -0.936813 -2.512221 H -6.401281 -1.228791 -0.707176 NMA-30water-NPT-pos-1_02752 FINAL SINGLE POINT ENERGY -248.223050991223 Magnitude (Debye) : 4.22918 C -2.115156 -0.662906 -2.018718 H -1.674778 -0.850563 -3.044615 H -1.938353 -1.447588 -1.274761 H -1.608661 0.272227 -1.830954 C -3.603213 -0.417229 -2.166292 O -3.859709 0.723521 -2.653599 N -4.544818 -1.222489 -1.759475 H -4.336454 -2.115327 -1.344264 C -5.929540 -0.730080 -1.587193 H -5.934375 0.357321 -1.370336 H -6.417275 -0.904775 -2.534895 H -6.411165 -1.204309 -0.724403 NMA-30water-NPT-pos-1_02753 FINAL SINGLE POINT ENERGY -248.223318238704 Magnitude (Debye) : 4.14195 C -2.115363 -0.665598 -2.014458 H -1.677153 -0.850262 -3.041193 H -1.940985 -1.439358 -1.294789 H -1.593753 0.268340 -1.841423 C -3.604808 -0.412225 -2.159109 O -3.858973 0.715546 -2.653510 N -4.547769 -1.224953 -1.751571 H -4.333333 -2.110108 -1.342276 C -5.930447 -0.719868 -1.590591 H -5.932875 0.375250 -1.383241 H -6.400101 -0.872747 -2.557464 H -6.419214 -1.182324 -0.745641 NMA-30water-NPT-pos-1_02754 FINAL SINGLE POINT ENERGY -248.224074441095 Magnitude (Debye) : 4.04699 C -2.115941 -0.668552 -2.011633 H -1.686516 -0.855829 -3.026590 H -1.939139 -1.433384 -1.313138 H -1.581014 0.265597 -1.844264 C -3.605406 -0.406007 -2.152278 O -3.858816 0.707620 -2.653309 N -4.551164 -1.227121 -1.743470 H -4.329341 -2.107372 -1.337062 C -5.930791 -0.709075 -1.594351 H -5.928739 0.386340 -1.398526 H -6.386507 -0.841322 -2.578308 H -6.427895 -1.165013 -0.767430 NMA-30water-NPT-pos-1_02755 FINAL SINGLE POINT ENERGY -248.225769504247 Magnitude (Debye) : 3.95015 C -2.116976 -0.671199 -2.010377 H -1.701789 -0.867609 -3.004288 H -1.931762 -1.434854 -1.324460 H -1.571465 0.262713 -1.839546 C -3.605046 -0.399139 -2.145610 O -3.859320 0.700026 -2.653110 N -4.554853 -1.228697 -1.735308 H -4.324653 -2.108480 -1.327733 C -5.930456 -0.697621 -1.598938 H -5.921631 0.390998 -1.415145 H -6.376045 -0.811128 -2.595694 H -6.439509 -1.154118 -0.786634 NMA-30water-NPT-pos-1_02756 FINAL SINGLE POINT ENERGY -248.228232549178 Magnitude (Debye) : 3.85759 C -2.118554 -0.673198 -2.010342 H -1.720606 -0.886005 -2.980381 H -1.918834 -1.445862 -1.326131 H -1.565920 0.258380 -1.827811 C -3.603807 -0.392240 -2.138871 O -3.860540 0.693063 -2.653023 N -4.558606 -1.229542 -1.727153 H -4.319948 -2.112470 -1.314471 C -5.929381 -0.685652 -1.604636 H -5.911368 0.391478 -1.431604 H -6.368254 -0.782880 -2.608420 H -6.455200 -1.150128 -0.801931 NMA-30water-NPT-pos-1_02757 FINAL SINGLE POINT ENERGY -248.230389024873 Magnitude (Debye) : 3.77546 C -2.120727 -0.674604 -2.010697 H -1.739832 -0.911430 -2.962355 H -1.901773 -1.463910 -1.319565 H -1.564716 0.251685 -1.810050 C -3.601799 -0.385922 -2.131816 O -3.862519 0.687013 -2.653149 N -4.562162 -1.229666 -1.719018 H -4.316333 -2.116573 -1.298313 C -5.927628 -0.673543 -1.611447 H -5.897948 0.391370 -1.446151 H -6.362851 -0.757336 -2.616259 H -6.474363 -1.151852 -0.814488 NMA-30water-NPT-pos-1_02758 FINAL SINGLE POINT ENERGY -248.231882088589 Magnitude (Debye) : 3.71165 C -2.123454 -0.675791 -2.010489 H -1.756791 -0.943884 -2.956148 H -1.883123 -1.483482 -1.308877 H -1.567604 0.242324 -1.787679 C -3.599179 -0.380721 -2.124242 O -3.865290 0.682110 -2.653580 N -4.565282 -1.229144 -1.710904 H -4.314992 -2.117631 -1.280539 C -5.925372 -0.661793 -1.619136 H -5.881582 0.394537 -1.457067 H -6.359783 -0.735177 -2.620068 H -6.494940 -1.156771 -0.827192 NMA-30water-NPT-pos-1_02759 FINAL SINGLE POINT ENERGY -248.233094821104 Magnitude (Debye) : 3.67542 C -2.126559 -0.677300 -2.009133 H -1.770638 -0.982073 -2.962663 H -1.865740 -1.498946 -1.298474 H -1.573756 0.230661 -1.762439 C -3.596142 -0.377030 -2.116024 O -3.868868 0.678493 -2.654380 N -4.567792 -1.228026 -1.702830 H -4.316810 -2.113435 -1.262100 C -5.922831 -0.650836 -1.627343 H -5.862727 0.403550 -1.463035 H -6.359129 -0.716858 -2.621582 H -6.514338 -1.161917 -0.843115 NMA-30water-NPT-pos-1_02760 FINAL SINGLE POINT ENERGY -248.233844030348 Magnitude (Debye) : 3.67533 C -2.129763 -0.679716 -2.006604 H -1.782527 -1.022923 -2.977109 H -1.852094 -1.506463 -1.291509 H -1.581882 0.217660 -1.736221 C -3.592913 -0.375040 -2.107141 O -3.873232 0.676185 -2.655563 N -4.569589 -1.226290 -1.694853 H -4.322123 -2.103434 -1.243291 C -5.920176 -0.640879 -1.635706 H -5.842148 0.418373 -1.463456 H -6.360902 -0.702473 -2.622921 H -6.530316 -1.164713 -0.864287 NMA-30water-NPT-pos-1_02761 FINAL SINGLE POINT ENERGY -248.233820969386 Magnitude (Debye) : 3.71460 C -2.132793 -0.683543 -2.003239 H -1.794389 -1.062261 -2.992041 H -1.843890 -1.504634 -1.289348 H -1.590478 0.204657 -1.710892 C -3.589737 -0.374730 -2.097687 O -3.878314 0.675076 -2.657084 N -4.570648 -1.223828 -1.687069 H -4.330669 -2.088805 -1.223663 C -5.917489 -0.631849 -1.643940 H -5.820961 0.436266 -1.458570 H -6.364797 -0.691698 -2.625967 H -6.541549 -1.163516 -0.891137 NMA-30water-NPT-pos-1_02762 FINAL SINGLE POINT ENERGY -248.233100713027 Magnitude (Debye) : 3.78964 C -2.135477 -0.689073 -1.999470 H -1.807709 -1.096078 -3.000852 H -1.841888 -1.494531 -1.291492 H -1.598150 0.192982 -1.688192 C -3.586872 -0.375881 -2.087855 O -3.884004 0.674945 -2.658836 N -4.571010 -1.220484 -1.679600 H -4.341716 -2.071987 -1.202160 C -5.914763 -0.623478 -1.651911 H -5.800565 0.453034 -1.449308 H -6.370004 -0.683824 -2.631809 H -6.547897 -1.157879 -0.922433 NMA-30water-NPT-pos-1_02763 FINAL SINGLE POINT ENERGY -248.231868552803 Magnitude (Debye) : 3.88975 C -2.137771 -0.696292 -1.995677 H -1.823036 -1.121437 -2.999543 H -1.845821 -1.479536 -1.295606 H -1.603921 0.183533 -1.669733 C -3.584568 -0.378127 -2.077909 O -3.890153 0.675489 -2.660666 N -4.570756 -1.216119 -1.672564 H -4.354355 -2.055684 -1.177548 C -5.911920 -0.615426 -1.659657 H -5.782437 0.464697 -1.436990 H -6.375164 -0.677859 -2.640506 H -6.550461 -1.148600 -0.955520 NMA-30water-NPT-pos-1_02764 FINAL SINGLE POINT ENERGY -248.230332791739 Magnitude (Debye) : 3.99930 C -2.139740 -0.704860 -1.992136 H -1.839965 -1.136883 -2.987153 H -1.854463 -1.464856 -1.297743 H -1.607376 0.176502 -1.656985 C -3.583032 -0.381016 -2.068147 O -3.896586 0.676375 -2.662382 N -4.569966 -1.210700 -1.666013 H -4.367845 -2.041578 -1.149093 C -5.908825 -0.607389 -1.667360 H -5.767871 0.468732 -1.422993 H -6.378530 -0.672680 -2.651267 H -6.551359 -1.137520 -0.986822 NMA-30water-NPT-pos-1_02765 FINAL SINGLE POINT ENERGY -248.228872326304 Magnitude (Debye) : 4.10087 C -2.141529 -0.714200 -1.988953 H -1.857236 -1.142639 -2.965774 H -1.866030 -1.456265 -1.293247 H -1.608608 0.171383 -1.651159 C -3.582407 -0.384065 -2.058865 O -3.903111 0.677277 -2.663783 N -4.568707 -1.204362 -1.659901 H -4.381831 -2.029431 -1.117167 C -5.905334 -0.599175 -1.675256 H -5.757779 0.464690 -1.408464 H -6.378315 -0.667185 -2.662911 H -6.553099 -1.126967 -1.012735 NMA-30water-NPT-pos-1_02766 FINAL SINGLE POINT ENERGY -248.227778441648 Magnitude (Debye) : 4.17864 C -2.143314 -0.723694 -1.985932 H -1.872862 -1.140711 -2.940450 H -1.879029 -1.457843 -1.278713 H -1.608008 0.167212 -1.652994 C -3.582759 -0.386818 -2.050339 O -3.909551 0.677915 -2.664689 N -4.567045 -1.197396 -1.654073 H -4.396260 -2.017287 -1.083302 C -5.901383 -0.590790 -1.683520 H -5.752590 0.454341 -1.394112 H -6.373088 -0.660431 -2.674384 H -6.557541 -1.118848 -1.030831 NMA-30water-NPT-pos-1_02767 FINAL SINGLE POINT ENERGY -248.226877421144 Magnitude (Debye) : 4.22266 C -2.145251 -0.732907 -1.982466 H -1.884372 -1.134717 -2.918557 H -1.893053 -1.469822 -1.254134 H -1.606021 0.162932 -1.662547 C -3.584079 -0.388871 -2.042812 O -3.915768 0.678077 -2.664964 N -4.565092 -1.190165 -1.648321 H -4.411109 -2.002588 -1.049629 C -5.897069 -0.582480 -1.692171 H -5.752250 0.441375 -1.380088 H -6.362073 -0.651727 -2.685126 H -6.564926 -1.113826 -1.040827 NMA-30water-NPT-pos-1_02768 FINAL SINGLE POINT ENERGY -248.226173902992 Magnitude (Debye) : 4.23079 C -2.147453 -0.741690 -1.977694 H -1.889480 -1.128899 -2.907619 H -1.908712 -1.488577 -1.223256 H -1.602936 0.157746 -1.679100 C -3.586274 -0.389896 -2.036491 O -3.921663 0.677618 -2.664527 N -4.563015 -1.183010 -1.642439 H -4.426161 -1.983376 -1.018068 C -5.892648 -0.574674 -1.701052 H -5.756331 0.430529 -1.366044 H -6.345278 -0.640675 -2.695255 H -6.573720 -1.111168 -1.044639 NMA-30water-NPT-pos-1_02769 FINAL SINGLE POINT ENERGY -248.226209245768 Magnitude (Debye) : 4.20779 C -2.149969 -0.750175 -1.970963 H -1.887202 -1.126267 -2.911347 H -1.926798 -1.508783 -1.191725 H -1.598778 0.151341 -1.701250 C -3.589175 -0.389647 -2.031542 O -3.927174 0.676464 -2.663351 N -4.561029 -1.176181 -1.636272 H -4.440917 -1.959016 -0.989704 C -5.888426 -0.567812 -1.709869 H -5.764261 0.426009 -1.351507 H -6.323434 -0.627146 -2.705542 H -6.581429 -1.109359 -1.045480 NMA-30water-NPT-pos-1_02770 FINAL SINGLE POINT ENERGY -248.226751533203 Magnitude (Debye) : 4.16239 C -2.152770 -0.758686 -1.962236 H -1.878655 -1.127324 -2.926798 H -1.947589 -1.525670 -1.164831 H -1.593334 0.143881 -1.727144 C -3.592549 -0.387970 -2.028078 O -3.932258 0.674601 -2.661453 N -4.559375 -1.169804 -1.629743 H -4.454652 -1.930384 -0.964458 C -5.884654 -0.562142 -1.718248 H -5.775557 0.429712 -1.336502 H -6.297778 -0.611215 -2.717181 H -6.585709 -1.106934 -1.046718 NMA-30water-NPT-pos-1_02771 FINAL SINGLE POINT ENERGY -248.226988119034 Magnitude (Debye) : 4.10355 C -2.155770 -0.767561 -1.952039 H -1.866621 -1.130750 -2.946058 H -1.970664 -1.536191 -1.146160 H -1.586324 0.135750 -1.754756 C -3.596122 -0.384812 -2.026153 O -3.936886 0.672070 -2.658890 N -4.558281 -1.163879 -1.622867 H -4.466524 -1.899631 -0.941090 C -5.881469 -0.557610 -1.725800 H -5.789889 0.440404 -1.322001 H -6.269713 -0.593074 -2.731311 H -6.585170 -1.103047 -1.051045 NMA-30water-NPT-pos-1_02772 FINAL SINGLE POINT ENERGY -248.226783320488 Magnitude (Debye) : 4.03723 C -2.158888 -0.776968 -1.941135 H -1.854325 -1.135028 -2.960525 H -1.995008 -1.539354 -1.137065 H -1.577653 0.127169 -1.782103 C -3.599613 -0.380232 -2.025737 O -3.941035 0.668972 -2.655749 N -4.557934 -1.158322 -1.615722 H -4.475726 -1.869527 -0.917595 C -5.878896 -0.553915 -1.732213 H -5.806909 0.454536 -1.309766 H -6.240455 -0.572987 -2.748405 H -6.579726 -1.097727 -1.060064 NMA-30water-NPT-pos-1_02773 FINAL SINGLE POINT ENERGY -248.226539943694 Magnitude (Debye) : 3.96488 C -2.162076 -0.786795 -1.930289 H -1.844509 -1.139408 -2.963890 H -2.019208 -1.536257 -1.136511 H -1.567598 0.117940 -1.807350 C -3.602757 -0.374410 -2.026708 O -3.944686 0.665461 -2.652149 N -4.558441 -1.153027 -1.608399 H -4.481634 -1.842420 -0.892074 C -5.876880 -0.550639 -1.737354 H -5.826063 0.467955 -1.301693 H -6.210814 -0.551284 -2.767797 H -6.570662 -1.091919 -1.074130 NMA-30water-NPT-pos-1_02774 FINAL SINGLE POINT ENERGY -248.226365397320 Magnitude (Debye) : 3.88464 C -2.165328 -0.796653 -1.920185 H -1.839028 -1.144090 -2.953125 H -2.041665 -1.529993 -1.141111 H -1.556809 0.107477 -1.828819 C -3.605330 -0.367660 -2.028842 O -3.947829 0.661757 -2.648237 N -4.559814 -1.147941 -1.600930 H -4.483920 -1.819237 -0.863779 C -5.875305 -0.547363 -1.741322 H -5.846547 0.477367 -1.299157 H -6.181224 -0.528429 -2.787690 H -6.560498 -1.087392 -1.092410 NMA-30water-NPT-pos-1_02775 FINAL SINGLE POINT ENERGY -248.226122900915 Magnitude (Debye) : 3.79423 C -2.168683 -0.805957 -1.911389 H -1.838720 -1.150129 -2.928578 H -2.060872 -1.525148 -1.145621 H -1.546135 0.095107 -1.844988 C -3.607164 -0.360422 -2.031819 O -3.950479 0.658141 -2.644201 N -4.561979 -1.143092 -1.593260 H -4.482607 -1.799181 -0.833662 C -5.874021 -0.543749 -1.744410 H -5.867412 0.481107 -1.302604 H -6.151965 -0.505066 -2.805696 H -6.552564 -1.086437 -1.113222 NMA-30water-NPT-pos-1_02776 FINAL SINGLE POINT ENERGY -248.226075330167 Magnitude (Debye) : 3.69513 C -2.172232 -0.814087 -1.904222 H -1.843314 -1.159355 -2.893887 H -2.075767 -1.526332 -1.144491 H -1.536339 0.080450 -1.854539 C -3.608158 -0.353244 -2.035245 O -3.952684 0.654946 -2.640275 N -4.564799 -1.138552 -1.585272 H -4.478048 -1.780353 -0.803963 C -5.872907 -0.539607 -1.746995 H -5.887734 0.479356 -1.311405 H -6.123399 -0.482023 -2.819628 H -6.550140 -1.091235 -1.134790 NMA-30water-NPT-pos-1_02777 FINAL SINGLE POINT ENERGY -248.226514940396 Magnitude (Debye) : 3.59322 C -2.176112 -0.820616 -1.898561 H -1.851386 -1.174302 -2.855713 H -2.086072 -1.535823 -1.134429 H -1.527859 0.063669 -1.856485 C -3.608279 -0.346731 -2.038686 O -3.954519 0.652532 -2.636715 N -4.568097 -1.134382 -1.576858 H -4.470841 -1.760796 -0.777154 C -5.871935 -0.534957 -1.749404 H -5.906777 0.474011 -1.323893 H -6.096083 -0.460237 -2.828185 H -6.555261 -1.102934 -1.156247 NMA-30water-NPT-pos-1_02778 FINAL SINGLE POINT ENERGY -248.227296634956 Magnitude (Debye) : 3.49850 C -2.180486 -0.825466 -1.893761 H -1.860636 -1.197894 -2.822482 H -2.092365 -1.551993 -1.116210 H -1.520696 0.045482 -1.850333 C -3.607564 -0.341468 -2.041712 O -3.956069 0.651234 -2.633778 N -4.571685 -1.130577 -1.567980 H -4.461697 -1.739306 -0.754941 C -5.871224 -0.530072 -1.751802 H -5.924126 0.468236 -1.337591 H -6.070753 -0.440641 -2.831324 H -6.567814 -1.120903 -1.178254 NMA-30water-NPT-pos-1_02779 FINAL SINGLE POINT ENERGY -248.228507223882 Magnitude (Debye) : 3.42280 C -2.185466 -0.828904 -1.888965 H -1.868889 -1.232399 -2.801201 H -2.095807 -1.570231 -1.093889 H -1.514462 0.026946 -1.836238 C -3.606116 -0.337933 -2.043956 O -3.957401 0.651303 -2.631671 N -4.575377 -1.127052 -1.558702 H -4.451319 -1.715778 -0.737673 C -5.871007 -0.525403 -1.754178 H -5.939733 0.465537 -1.349683 H -6.048196 -0.424016 -2.830294 H -6.585630 -1.142762 -1.202663 NMA-30water-NPT-pos-1_02780 FINAL SINGLE POINT ENERGY -248.230113885695 Magnitude (Debye) : 3.37815 C -2.191008 -0.831452 -1.883622 H -1.875501 -1.277672 -2.793415 H -2.097767 -1.585366 -1.072383 H -1.508584 0.009100 -1.815064 C -3.604104 -0.336406 -2.045163 O -3.958531 0.652858 -2.630513 N -4.579008 -1.123653 -1.549184 H -4.440289 -1.691178 -0.724217 C -5.871539 -0.521413 -1.756393 H -5.953825 0.468389 -1.357729 H -6.029085 -0.410862 -2.827326 H -6.605474 -1.165190 -1.231485 NMA-30water-NPT-pos-1_02781 FINAL SINGLE POINT ENERGY -248.231318630321 Magnitude (Debye) : 3.37302 C -2.196872 -0.833787 -1.877728 H -1.881746 -1.330211 -2.794312 H -2.099543 -1.593514 -1.055549 H -1.502570 -0.007369 -1.788318 C -3.601760 -0.336924 -2.045220 O -3.959416 0.655853 -2.630316 N -4.582437 -1.120183 -1.539658 H -4.429029 -1.667183 -0.712302 C -5.873022 -0.518400 -1.758240 H -5.966707 0.476970 -1.360351 H -6.013822 -0.401317 -2.824997 H -6.624189 -1.184954 -1.265958 NMA-30water-NPT-pos-1_02782 FINAL SINGLE POINT ENERGY -248.231556894274 Magnitude (Debye) : 3.40902 C -2.202715 -0.836568 -1.871614 H -1.889703 -1.384322 -2.796195 H -2.102236 -1.592808 -1.045349 H -1.496273 -0.022314 -1.757967 C -3.599364 -0.339277 -2.044156 O -3.959943 0.660078 -2.630974 N -4.585553 -1.116454 -1.530360 H -4.417859 -1.645558 -0.699369 C -5.875557 -0.516398 -1.759532 H -5.978593 0.488894 -1.357490 H -6.002411 -0.395155 -2.825409 H -6.639489 -1.199684 -1.306118 NMA-30water-NPT-pos-1_02783 FINAL SINGLE POINT ENERGY -248.231012758413 Magnitude (Debye) : 3.47987 C -2.208196 -0.840260 -1.865663 H -1.900977 -1.434179 -2.792370 H -2.106684 -1.583506 -1.041639 H -1.490022 -0.036101 -1.726236 C -3.597221 -0.343050 -2.042114 O -3.959955 0.665200 -2.632301 N -4.588262 -1.112344 -1.521451 H -4.407177 -1.627416 -0.683746 C -5.879133 -0.515226 -1.760187 H -5.989561 0.500203 -1.350116 H -5.994430 -0.391862 -2.829445 H -6.650367 -1.208309 -1.350793 NMA-30water-NPT-pos-1_02784 FINAL SINGLE POINT ENERGY -248.229976311938 Magnitude (Debye) : 3.57272 C -2.213047 -0.845043 -1.860193 H -1.916182 -1.475215 -2.778890 H -2.113428 -1.567879 -1.042181 H -1.484540 -0.049389 -1.695431 C -3.595634 -0.347701 -2.039314 O -3.959279 0.670816 -2.634064 N -4.590492 -1.107832 -1.512965 H -4.397648 -1.612781 -0.665501 C -5.883629 -0.514581 -1.760288 H -5.999655 0.506888 -1.339672 H -5.989093 -0.390743 -2.836498 H -6.657255 -1.211247 -1.397819 NMA-30water-NPT-pos-1_02785 FINAL SINGLE POINT ENERGY -248.228525078600 Magnitude (Debye) : 3.67135 C -2.217108 -0.850819 -1.855439 H -1.934937 -1.504715 -2.754753 H -2.122708 -1.549869 -1.042865 H -1.480679 -0.062797 -1.667772 C -3.594879 -0.352637 -2.036010 O -3.957755 0.676511 -2.636026 N -4.592193 -1.102987 -1.504812 H -4.390216 -1.600741 -0.646384 C -5.888824 -0.514135 -1.760069 H -6.008987 0.506092 -1.327548 H -5.985402 -0.390983 -2.844813 H -6.661948 -1.210350 -1.444413 NMA-30water-NPT-pos-1_02786 FINAL SINGLE POINT ENERGY -248.226892067856 Magnitude (Debye) : 3.75990 C -2.220347 -0.857282 -1.851525 H -1.955987 -1.522095 -2.721700 H -2.134545 -1.534194 -1.038554 H -1.479086 -0.076625 -1.645196 C -3.595177 -0.357288 -2.032460 O -3.955262 0.681897 -2.637974 N -4.593363 -1.097925 -1.496853 H -4.385890 -1.590061 -0.628890 C -5.894432 -0.513617 -1.759854 H -6.017812 0.496744 -1.314724 H -5.982332 -0.391683 -2.852223 H -6.667144 -1.208488 -1.487666 NMA-30water-NPT-pos-1_02787 FINAL SINGLE POINT ENERGY -248.225574736263 Magnitude (Debye) : 3.82592 C -2.222872 -0.864040 -1.848341 H -1.977327 -1.529185 -2.684058 H -2.148918 -1.524666 -1.024933 H -1.479953 -0.090694 -1.629161 C -3.596677 -0.361154 -2.028899 O -3.951728 0.686641 -2.639739 N -4.594067 -1.092757 -1.488974 H -4.385451 -1.579807 -0.615124 C -5.900172 -0.512908 -1.759961 H -6.026569 0.479747 -1.301553 H -5.978992 -0.391884 -2.856890 H -6.675463 -1.208642 -1.525137 NMA-30water-NPT-pos-1_02788 FINAL SINGLE POINT ENERGY -248.224542887210 Magnitude (Debye) : 3.86255 C -2.224914 -0.870745 -1.845386 H -1.996364 -1.530399 -2.648490 H -2.165892 -1.522389 -1.000801 H -1.482904 -0.104345 -1.620481 C -3.599438 -0.363830 -2.025523 O -3.947130 0.690480 -2.641197 N -4.594446 -1.087560 -1.481145 H -4.389222 -1.569706 -0.606013 C -5.905861 -0.512114 -1.760631 H -6.035882 0.457798 -1.287665 H -5.974746 -0.390625 -2.857806 H -6.688174 -1.212715 -1.555310 NMA-30water-NPT-pos-1_02789 FINAL SINGLE POINT ENERGY -248.223682818994 Magnitude (Debye) : 3.86996 C -2.226799 -0.877160 -1.841784 H -2.010366 -1.532051 -2.622830 H -2.185496 -1.525356 -0.968979 H -1.487034 -0.116550 -1.619266 C -3.603416 -0.365029 -2.022480 O -3.941480 0.693225 -2.642265 N -4.594702 -1.082357 -1.473435 H -4.396981 -1.560221 -0.601021 C -5.911465 -0.511587 -1.761987 H -6.046506 0.434776 -1.272060 H -5.969271 -0.387001 -2.854994 H -6.704402 -1.220774 -1.577702 NMA-30water-NPT-pos-1_02790 FINAL SINGLE POINT ENERGY -248.223876188990 Magnitude (Debye) : 3.85521 C -2.228870 -0.883233 -1.836641 H -2.017401 -1.539817 -2.613039 H -2.207412 -1.529846 -0.934939 H -1.491084 -0.126118 -1.625015 C -3.608456 -0.364586 -2.019858 O -3.934816 0.694760 -2.642887 N -4.595073 -1.077124 -1.465995 H -4.408028 -1.552398 -0.598338 C -5.917060 -0.511799 -1.764011 H -6.059173 0.414559 -1.253557 H -5.962558 -0.380232 -2.849469 H -6.721461 -1.231275 -1.592620 NMA-30water-NPT-pos-1_02791 FINAL SINGLE POINT ENERGY -248.225547514878 Magnitude (Debye) : 3.82908 C -2.231385 -0.889202 -1.829515 H -2.017366 -1.555204 -2.619440 H -2.230827 -1.532240 -0.904502 H -1.493791 -0.132043 -1.636838 C -3.614295 -0.362466 -2.017686 O -3.927181 0.695049 -2.643029 N -4.595793 -1.071809 -1.459011 H -4.421381 -1.547488 -0.595564 C -5.922753 -0.513137 -1.766524 H -6.074349 0.399515 -1.231556 H -5.954858 -0.369699 -2.842967 H -6.736004 -1.242017 -1.600839 NMA-30water-NPT-pos-1_02792 FINAL SINGLE POINT ENERGY -248.227693496673 Magnitude (Debye) : 3.80119 C -2.234446 -0.895543 -1.820588 H -2.012071 -1.574725 -2.636197 H -2.254521 -1.530102 -0.882132 H -1.494377 -0.133947 -1.653715 C -3.620587 -0.358770 -2.015925 O -3.918636 0.694137 -2.642687 N -4.597072 -1.066365 -1.452633 H -4.436058 -1.546383 -0.590776 C -5.928621 -0.515744 -1.769192 H -6.092019 0.389512 -1.206745 H -5.946621 -0.354994 -2.837418 H -6.745194 -1.251100 -1.603389 NMA-30water-NPT-pos-1_02793 FINAL SINGLE POINT ENERGY -248.229291137150 Magnitude (Debye) : 3.77622 C -2.238027 -0.902678 -1.810433 H -2.004250 -1.592749 -2.654843 H -2.277095 -1.522558 -0.870064 H -1.493009 -0.132457 -1.674645 C -3.626937 -0.353734 -2.014471 O -3.909259 0.692156 -2.641898 N -4.599073 -1.060795 -1.446908 H -4.451312 -1.549084 -0.583542 C -5.934684 -0.519485 -1.771601 H -6.111654 0.382250 -1.181134 H -5.938419 -0.335995 -2.834219 H -6.747426 -1.257537 -1.601424 NMA-30water-NPT-pos-1_02794 FINAL SINGLE POINT ENERGY -248.230127815348 Magnitude (Debye) : 3.75291 C -2.242017 -0.910724 -1.799753 H -1.996539 -1.604557 -2.667933 H -2.297205 -1.510368 -0.867901 H -1.490879 -0.129203 -1.698604 C -3.632947 -0.347726 -2.013146 O -3.899155 0.689324 -2.640759 N -4.601914 -1.055161 -1.441767 H -4.466672 -1.554571 -0.575178 C -5.940891 -0.524028 -1.773383 H -6.132391 0.374588 -1.157385 H -5.930900 -0.312992 -2.833561 H -6.742630 -1.261510 -1.596140 NMA-30water-NPT-pos-1_02795 FINAL SINGLE POINT ENERGY -248.230228186756 Magnitude (Debye) : 3.72661 C -2.246275 -0.919441 -1.789288 H -1.990995 -1.607604 -2.670640 H -2.313776 -1.495887 -0.872458 H -1.489824 -0.126372 -1.724404 C -3.638253 -0.341230 -2.011707 O -3.888453 0.685942 -2.639421 N -4.605671 -1.049559 -1.437082 H -4.481824 -1.561174 -0.568060 C -5.947115 -0.528944 -1.774320 H -6.153301 0.363900 -1.137911 H -5.924765 -0.286786 -2.834219 H -6.732262 -1.264399 -1.588684 NMA-30water-NPT-pos-1_02796 FINAL SINGLE POINT ENERGY -248.229789434683 Magnitude (Debye) : 3.69366 C -2.250674 -0.928306 -1.779772 H -1.988948 -1.601650 -2.661043 H -2.326159 -1.482761 -0.878073 H -1.491666 -0.126020 -1.750602 C -3.642561 -0.334815 -2.009866 O -3.877303 0.682364 -2.638089 N -4.610390 -1.044071 -1.432737 H -4.496461 -1.567215 -0.564498 C -5.953176 -0.533792 -1.774376 H -6.173631 0.348848 -1.124232 H -5.920747 -0.258678 -2.834001 H -6.719003 -1.268556 -1.580080 NMA-30water-NPT-pos-1_02797 FINAL SINGLE POINT ENERGY -248.229462147091 Magnitude (Debye) : 3.65511 C -2.255153 -0.936666 -1.771820 H -1.990933 -1.588656 -2.640132 H -2.334129 -1.474960 -0.878026 H -1.497608 -0.129445 -1.775539 C -3.645669 -0.329084 -2.007318 O -3.865870 0.678968 -2.636997 N -4.616088 -1.038731 -1.428698 H -4.510206 -1.571566 -0.565817 C -5.958894 -0.538197 -1.773651 H -6.192958 0.329607 -1.116641 H -5.919551 -0.230300 -2.830607 H -6.706031 -1.276698 -1.571255 NMA-30water-NPT-pos-1_02798 FINAL SINGLE POINT ENERGY -248.229680735963 Magnitude (Debye) : 3.61747 C -2.259769 -0.943917 -1.765657 H -1.996592 -1.572742 -2.611880 H -2.337644 -1.474996 -0.867489 H -1.507846 -0.136799 -1.797483 C -3.647478 -0.324604 -2.003772 O -3.854307 0.676106 -2.636369 N -4.622742 -1.033508 -1.425028 H -4.522625 -1.573952 -0.571891 C -5.964154 -0.541948 -1.772307 H -6.211277 0.307757 -1.114123 H -5.921754 -0.203344 -2.822454 H -6.695924 -1.290912 -1.563172 NMA-30water-NPT-pos-1_02799 FINAL SINGLE POINT ENERGY -248.229928654383 Magnitude (Debye) : 3.59081 C -2.264727 -0.949659 -1.760866 H -2.004634 -1.559975 -2.583046 H -2.336535 -1.482345 -0.846408 H -1.521430 -0.146988 -1.814840 C -3.647983 -0.321823 -1.998999 O -3.842734 0.674043 -2.636374 N -4.630274 -1.028300 -1.421877 H -4.533259 -1.574996 -0.581164 C -5.968968 -0.545072 -1.770482 H -6.229013 0.285919 -1.114504 H -5.927700 -0.179267 -2.809213 H -6.689651 -1.311626 -1.557008 NMA-30water-NPT-pos-1_02800 FINAL SINGLE POINT ENERGY -248.229983261108 Magnitude (Debye) : 3.58614 C -2.270330 -0.953756 -1.756488 H -2.013212 -1.557190 -2.561646 H -2.330519 -1.493700 -0.819494 H -1.536398 -0.157877 -1.826391 C -3.647264 -0.321003 -1.992866 O -3.831217 0.672917 -2.637087 N -4.638542 -1.022966 -1.419436 H -4.541688 -1.575961 -0.591144 C -5.973470 -0.547827 -1.768240 H -6.246917 0.267093 -1.114895 H -5.937436 -0.159057 -2.791962 H -6.686349 -1.337245 -1.554157 NMA-30water-NPT-pos-1_02801 FINAL SINGLE POINT ENERGY -248.230998093545 Magnitude (Debye) : 3.61264 C -2.276817 -0.956372 -1.751552 H -2.021043 -1.569117 -2.553163 H -2.319526 -1.504813 -0.793378 H -1.550236 -0.166894 -1.831508 C -3.645480 -0.322178 -1.985375 O -3.819769 0.672713 -2.638472 N -4.647346 -1.017372 -1.417863 H -4.547635 -1.578180 -0.599354 C -5.977880 -0.550585 -1.765536 H -6.265797 0.253668 -1.112512 H -5.950712 -0.143085 -2.773000 H -6.684036 -1.364735 -1.555965 NMA-30water-NPT-pos-1_02802 FINAL SINGLE POINT ENERGY -248.233212429869 Magnitude (Debye) : 3.67439 C -2.284192 -0.958012 -1.745621 H -2.028582 -1.595327 -2.556756 H -2.303947 -1.512196 -0.773745 H -1.560659 -0.171945 -1.830241 C -3.642860 -0.325151 -1.976677 O -3.808362 0.673278 -2.640399 N -4.656444 -1.011450 -1.417207 H -4.551075 -1.582309 -0.604434 C -5.982455 -0.553659 -1.762217 H -6.286127 0.246406 -1.105637 H -5.967047 -0.131126 -2.755284 H -6.680662 -1.390715 -1.563366 NMA-30water-NPT-pos-1_02803 FINAL SINGLE POINT ENERGY -248.235248482554 Magnitude (Debye) : 3.76790 C -2.292177 -0.959376 -1.738866 H -2.037769 -1.630406 -2.565943 H -2.284639 -1.513880 -0.763904 H -1.566453 -0.172313 -1.823229 C -3.639690 -0.329542 -1.967051 O -3.796946 0.674346 -2.642665 N -4.665565 -1.005237 -1.417369 H -4.552321 -1.587847 -0.606755 C -5.987450 -0.557163 -1.758075 H -6.307742 0.243998 -1.094190 H -5.985815 -0.122597 -2.741537 H -6.674898 -1.412421 -1.576637 NMA-30water-NPT-pos-1_02804 FINAL SINGLE POINT ENERGY -248.236046688677 Magnitude (Debye) : 3.88274 C -2.300304 -0.961057 -1.731761 H -2.050642 -1.667097 -2.572900 H -2.262767 -1.509559 -0.764375 H -1.567950 -0.169014 -1.811498 C -3.636292 -0.334839 -1.956865 O -3.785463 0.675592 -2.645032 N -4.674423 -0.998858 -1.418128 H -4.552000 -1.593300 -0.608094 C -5.993087 -0.560980 -1.752945 H -6.329852 0.243569 -1.079531 H -6.006313 -0.116932 -2.733283 H -6.666491 -1.428332 -1.595347 NMA-30water-NPT-pos-1_02805 FINAL SINGLE POINT ENERGY -248.235561566205 Magnitude (Debye) : 4.00486 C -2.308053 -0.963353 -1.724828 H -2.068365 -1.699075 -2.571745 H -2.239596 -1.500523 -0.772900 H -1.566795 -0.164358 -1.796322 C -3.633005 -0.340470 -1.946526 O -3.773864 0.676678 -2.647258 N -4.682750 -0.992475 -1.419225 H -4.550925 -1.596895 -0.610613 C -5.999528 -0.564805 -1.746812 H -6.351377 0.241764 -1.063692 H -6.027779 -0.113896 -2.730292 H -6.656324 -1.438441 -1.618457 NMA-30water-NPT-pos-1_02806 FINAL SINGLE POINT ENERGY -248.234289949858 Magnitude (Debye) : 4.12016 C -2.314957 -0.966267 -1.718543 H -2.091050 -1.722091 -2.559530 H -2.216260 -1.489430 -0.784766 H -1.565192 -0.161019 -1.779166 C -3.630164 -0.345864 -1.936447 O -3.762134 0.677296 -2.649130 N -4.690328 -0.986233 -1.420441 H -4.549915 -1.597328 -0.615850 C -6.006868 -0.568229 -1.739849 H -6.371351 0.235764 -1.048581 H -6.049398 -0.113587 -2.730757 H -6.646243 -1.444241 -1.644526 NMA-30water-NPT-pos-1_02807 FINAL SINGLE POINT ENERGY -248.232975041597 Magnitude (Debye) : 4.21697 C -2.320689 -0.969607 -1.713271 H -2.117902 -1.734241 -2.536158 H -2.193600 -1.479699 -0.793788 H -1.565078 -0.161151 -1.761636 C -3.628077 -0.350496 -1.927008 O -3.750283 0.677190 -2.650478 N -4.697010 -0.980222 -1.421650 H -4.549628 -1.594259 -0.624109 C -6.015131 -0.570855 -1.732371 H -6.389211 0.223888 -1.035436 H -6.070323 -0.116163 -2.732084 H -6.638619 -1.448306 -1.671968 NMA-30water-NPT-pos-1_02808 FINAL SINGLE POINT ENERGY -248.232288846028 Magnitude (Debye) : 4.28719 C -2.325088 -0.973095 -1.709116 H -2.147401 -1.736110 -2.504179 H -2.172233 -1.474298 -0.794379 H -1.567550 -0.165861 -1.745389 C -3.626987 -0.353922 -1.918522 O -3.738341 0.676174 -2.651172 N -4.702726 -0.974456 -1.422824 H -4.550432 -1.588437 -0.634322 C -6.024272 -0.572414 -1.724752 H -6.404935 0.205845 -1.024537 H -6.089737 -0.121486 -2.731807 H -6.635595 -1.453386 -1.699289 NMA-30water-NPT-pos-1_02809 FINAL SINGLE POINT ENERGY -248.231803067708 Magnitude (Debye) : 4.32694 C -2.328145 -0.976473 -1.705728 H -2.177464 -1.731007 -2.468660 H -2.152936 -1.474336 -0.784097 H -1.572593 -0.175035 -1.731978 C -3.627040 -0.355808 -1.911211 O -3.726338 0.674135 -2.651118 N -4.707471 -0.968888 -1.424014 H -4.552365 -1.581484 -0.644335 C -6.034207 -0.572882 -1.717352 H -6.419088 0.182731 -1.015094 H -6.106949 -0.128901 -2.728259 H -6.638244 -1.461226 -1.725207 NMA-30water-NPT-pos-1_02810 FINAL SINGLE POINT ENERGY -248.230626741591 Magnitude (Debye) : 4.33742 C -2.329964 -0.979527 -1.702264 H -2.205730 -1.724893 -2.436743 H -2.136973 -1.478586 -0.764747 H -1.579073 -0.187419 -1.722694 C -3.628269 -0.355943 -1.905193 O -3.714304 0.671040 -2.650262 N -4.711311 -0.963448 -1.425298 H -4.555224 -1.575302 -0.651640 C -6.044838 -0.572531 -1.710495 H -6.432775 0.156815 -1.005326 H -6.121498 -0.137185 -2.720915 H -6.646101 -1.471759 -1.748609 NMA-30water-NPT-pos-1_02811 FINAL SINGLE POINT ENERGY -248.229273212818 Magnitude (Debye) : 4.32480 C -2.330729 -0.982113 -1.697648 H -2.230123 -1.724870 -2.415891 H -2.125930 -1.484370 -0.741032 H -1.584959 -0.200904 -1.718461 C -3.630597 -0.354252 -1.900491 O -3.702275 0.666938 -2.648612 N -4.714371 -0.958102 -1.426710 H -4.558771 -1.571223 -0.654418 C -6.056066 -0.571867 -1.704435 H -6.447426 0.130976 -0.992867 H -6.133228 -0.144645 -2.710426 H -6.657422 -1.483271 -1.768461 NMA-30water-NPT-pos-1_02812 FINAL SINGLE POINT ENERGY -248.229371260373 Magnitude (Debye) : 4.29759 C -2.330665 -0.984297 -1.691062 H -2.249521 -1.735486 -2.410330 H -2.121186 -1.488933 -0.718188 H -1.587825 -0.213071 -1.719805 C -3.633844 -0.350812 -1.897041 O -3.690300 0.661968 -2.646240 N -4.716829 -0.952901 -1.428186 H -4.562927 -1.569310 -0.652406 C -6.067791 -0.571455 -1.699314 H -6.464310 0.107751 -0.975621 H -6.142314 -0.149311 -2.698373 H -6.669934 -1.493342 -1.783825 NMA-30water-NPT-pos-1_02813 FINAL SINGLE POINT ENERGY -248.230965785287 Magnitude (Debye) : 4.26283 C -2.329988 -0.986492 -1.682314 H -2.263909 -1.755410 -2.418211 H -2.123487 -1.490317 -0.700274 H -1.585668 -0.222032 -1.726875 C -3.637736 -0.345845 -1.894697 O -3.678435 0.656351 -2.643289 N -4.718887 -0.947978 -1.429552 H -4.567796 -1.568299 -0.646986 C -6.079911 -0.571725 -1.695105 H -6.483901 0.088321 -0.952859 H -6.149192 -0.149244 -2.686729 H -6.681592 -1.499889 -1.793997 NMA-30water-NPT-pos-1_02814 FINAL SINGLE POINT ENERGY -248.232573999909 Magnitude (Debye) : 4.22427 C -2.328873 -0.989273 -1.671795 H -2.273858 -1.778483 -2.432913 H -2.132773 -1.487693 -0.689368 H -1.577840 -0.227305 -1.739426 C -3.641944 -0.339714 -1.893238 O -3.666742 0.650387 -2.639966 N -4.720767 -0.943495 -1.430589 H -4.573538 -1.566260 -0.640438 C -6.092331 -0.572852 -1.691604 H -6.505516 0.072104 -0.925867 H -6.154471 -0.142907 -2.677092 H -6.691069 -1.501853 -1.798676 NMA-30water-NPT-pos-1_02815 FINAL SINGLE POINT ENERGY -248.233250875840 Magnitude (Debye) : 4.18316 C -2.327444 -0.993024 -1.660197 H -2.279991 -1.797676 -2.446863 H -2.148201 -1.481412 -0.685246 H -1.565542 -0.230195 -1.756711 C -3.646125 -0.332901 -1.892376 O -3.655292 0.644437 -2.636540 N -4.722712 -0.939587 -1.431111 H -4.580207 -1.561497 -0.634891 C -6.104968 -0.574744 -1.688526 H -6.527556 0.057307 -0.897576 H -6.158828 -0.129556 -2.669924 H -6.697973 -1.499490 -1.798074 NMA-30water-NPT-pos-1_02816 FINAL SINGLE POINT ENERGY -248.232932213826 Magnitude (Debye) : 4.14009 C -2.325793 -0.997767 -1.648314 H -2.282832 -1.807873 -2.454150 H -2.168261 -1.472951 -0.685331 H -1.551447 -0.233294 -1.777395 C -3.649967 -0.325967 -1.891770 O -3.644164 0.638906 -2.633322 N -4.724968 -0.936305 -1.431031 H -4.587652 -1.553205 -0.631509 C -6.117717 -0.577102 -1.685622 H -6.548113 0.041957 -0.871444 H -6.162939 -0.109483 -2.664203 H -6.702854 -1.494373 -1.792951 NMA-30water-NPT-pos-1_02817 FINAL SINGLE POINT ENERGY -248.232012119195 Magnitude (Debye) : 4.09659 C -2.324004 -1.003212 -1.636935 H -2.282844 -1.806705 -2.451336 H -2.191020 -1.464641 -0.685069 H -1.538688 -0.239435 -1.799597 C -3.653212 -0.319501 -1.891052 O -3.633425 0.634197 -2.630630 N -4.727752 -0.933603 -1.430378 H -4.595490 -1.541725 -0.630112 C -6.130400 -0.579515 -1.682745 H -6.565552 0.024706 -0.850341 H -6.167440 -0.083972 -2.657740 H -6.706988 -1.489086 -1.784536 NMA-30water-NPT-pos-1_02818 FINAL SINGLE POINT ENERGY -248.231285398006 Magnitude (Debye) : 4.05692 C -2.322179 -1.008892 -1.626710 H -2.280476 -1.794582 -2.437549 H -2.214515 -1.458975 -0.679238 H -1.529840 -0.250694 -1.821110 C -3.655665 -0.314058 -1.889855 O -3.623114 0.630674 -2.628743 N -4.731218 -0.931341 -1.429290 H -4.603164 -1.528420 -0.629228 C -6.142760 -0.581565 -1.679846 H -6.578848 0.005192 -0.835836 H -6.172905 -0.054989 -2.647997 H -6.711907 -1.486541 -1.774358 NMA-30water-NPT-pos-1_02819 FINAL SINGLE POINT ENERGY -248.231132833846 Magnitude (Debye) : 4.02750 C -2.320446 -1.014316 -1.617922 H -2.276190 -1.774689 -2.414568 H -2.237194 -1.457454 -0.664318 H -1.526248 -0.267778 -1.839699 C -3.657197 -0.310084 -1.887875 O -3.613241 0.628607 -2.627865 N -4.735440 -0.929326 -1.427967 H -4.610068 -1.515170 -0.626640 C -6.154505 -0.582948 -1.676943 H -6.587746 -0.015948 -0.827888 H -6.179839 -0.024730 -2.632970 H -6.718742 -1.488925 -1.764015 NMA-30water-NPT-pos-1_02820 FINAL SINGLE POINT ENERGY -248.230690606034 Magnitude (Debye) : 4.01488 C -2.318974 -1.019071 -1.610278 H -2.270439 -1.752987 -2.386948 H -2.258101 -1.459678 -0.640632 H -1.527706 -0.289767 -1.853417 C -3.657752 -0.307849 -1.884924 O -3.603803 0.628135 -2.628098 N -4.740420 -0.927381 -1.426598 H -4.615749 -1.503586 -0.620383 C -6.165388 -0.583587 -1.674103 H -6.592795 -0.037241 -0.824820 H -6.188662 0.004830 -2.611809 H -6.727622 -1.496704 -1.754966 NMA-30water-NPT-pos-1_02821 FINAL SINGLE POINT ENERGY -248.229029364436 Magnitude (Debye) : 4.02322 C -2.318012 -1.022845 -1.602948 H -2.263634 -1.737564 -2.361498 H -2.276675 -1.463557 -0.612251 H -1.532421 -0.314168 -1.860890 C -3.657348 -0.307413 -1.880976 O -3.594800 0.629236 -2.629429 N -4.746098 -0.925402 -1.425284 H -4.620093 -1.494247 -0.609825 C -6.175246 -0.583659 -1.671408 H -6.595244 -0.056698 -0.823590 H -6.199682 0.032282 -2.585086 H -6.737552 -1.508316 -1.748399 NMA-30water-NPT-pos-1_02822 FINAL SINGLE POINT ENERGY -248.227188785828 Magnitude (Debye) : 4.05292 C -2.317885 -1.025500 -1.594931 H -2.256157 -1.736143 -2.344827 H -2.292483 -1.466479 -0.584780 H -1.537331 -0.337353 -1.861500 C -3.656053 -0.308630 -1.876170 O -3.586241 0.631736 -2.631731 N -4.752354 -0.923381 -1.424001 H -4.623387 -1.486468 -0.596126 C -6.184001 -0.583517 -1.668908 H -6.596698 -0.072346 -0.820503 H -6.213066 0.057010 -2.554714 H -6.746840 -1.520812 -1.745195 NMA-30water-NPT-pos-1_02823 FINAL SINGLE POINT ENERGY -248.226701030097 Magnitude (Debye) : 4.10057 C -2.318917 -1.027238 -1.585597 H -2.248519 -1.751886 -2.339133 H -2.305135 -1.466417 -0.563013 H -1.538957 -0.355537 -1.855353 C -3.653977 -0.311186 -1.870788 O -3.578137 0.635334 -2.634784 N -4.759021 -0.921370 -1.422634 H -4.626223 -1.478785 -0.581717 C -6.191638 -0.583546 -1.666553 H -6.598534 -0.082943 -0.812420 H -6.228819 0.079215 -2.523558 H -6.753790 -1.530977 -1.745921 NMA-30water-NPT-pos-1_02824 FINAL SINGLE POINT ENERGY -248.227179940117 Magnitude (Debye) : 4.16007 C -2.321300 -1.028620 -1.574992 H -2.241487 -1.781232 -2.340267 H -2.314350 -1.462463 -0.549630 H -1.534814 -0.366150 -1.842932 C -3.651267 -0.314661 -1.865206 O -3.570508 0.639652 -2.638309 N -4.765907 -0.919424 -1.421059 H -4.629305 -1.469767 -0.569210 C -6.198206 -0.584002 -1.664143 H -6.601332 -0.088597 -0.798052 H -6.246797 0.099655 -2.494735 H -6.757280 -1.536325 -1.750839 NMA-30water-NPT-pos-1_02825 FINAL SINGLE POINT ENERGY -248.227384749479 Magnitude (Debye) : 4.22367 C -2.324992 -1.030262 -1.563662 H -2.235897 -1.816411 -2.340688 H -2.320044 -1.454902 -0.544742 H -1.524720 -0.368919 -1.824611 C -3.648103 -0.318592 -1.859837 O -3.563377 0.644281 -2.642007 N -4.772813 -0.917553 -1.419212 H -4.633255 -1.458660 -0.560396 C -6.203804 -0.584917 -1.661364 H -6.604695 -0.090857 -0.778480 H -6.266704 0.119101 -2.470702 H -6.757056 -1.535713 -1.759940 NMA-30water-NPT-pos-1_02826 FINAL SINGLE POINT ENERGY -248.226690679704 Magnitude (Debye) : 4.28420 C -2.329715 -1.032518 -1.552326 H -2.232333 -1.849455 -2.333570 H -2.322380 -1.445074 -0.545894 H -1.511020 -0.365860 -1.800484 C -3.644682 -0.322530 -1.855073 O -3.556763 0.648828 -2.645585 N -4.779536 -0.915700 -1.417123 H -4.638458 -1.445664 -0.555682 C -6.208529 -0.586066 -1.657890 H -6.607581 -0.092154 -0.756528 H -6.288047 0.137706 -2.452505 H -6.753777 -1.529577 -1.773016 NMA-30water-NPT-pos-1_02827 FINAL SINGLE POINT ENERGY -248.225353560194 Magnitude (Debye) : 4.33649 C -2.335053 -1.035400 -1.541658 H -2.230985 -1.874471 -2.314757 H -2.321775 -1.435084 -0.548497 H -1.497511 -0.360209 -1.770641 C -3.641207 -0.326075 -1.851233 O -3.550668 0.652945 -2.648772 N -4.785859 -0.913740 -1.414923 H -4.644977 -1.431868 -0.553988 C -6.212421 -0.587020 -1.653493 H -6.608869 -0.094987 -0.735511 H -6.310070 0.154711 -2.439590 H -6.748858 -1.519812 -1.789746 NMA-30water-NPT-pos-1_02828 FINAL SINGLE POINT ENERGY -248.224371999487 Magnitude (Debye) : 4.37747 C -2.340580 -1.038689 -1.532135 H -2.231674 -1.888354 -2.283060 H -2.318874 -1.427226 -0.547029 H -1.487926 -0.355127 -1.735568 C -3.637873 -0.328900 -1.848549 O -3.545073 0.656349 -2.651335 N -4.791560 -0.911505 -1.412813 H -4.652574 -1.418917 -0.553141 C -6.215458 -0.587262 -1.648090 H -6.607816 -0.101299 -0.718134 H -6.331773 0.168717 -2.430283 H -6.744108 -1.509238 -1.809770 NMA-30water-NPT-pos-1_02829 FINAL SINGLE POINT ENERGY -248.224524474016 Magnitude (Debye) : 4.40492 C -2.345962 -1.042061 -1.523871 H -2.233888 -1.891026 -2.240134 H -2.314551 -1.423089 -0.537170 H -1.484835 -0.352844 -1.696336 C -3.634876 -0.330771 -1.847153 O -3.539956 0.658829 -2.653095 N -4.796432 -0.908833 -1.411004 H -4.660836 -1.408441 -0.550746 C -6.217605 -0.586350 -1.641742 H -6.604304 -0.112155 -0.705838 H -6.352030 0.178321 -2.422578 H -6.741149 -1.500596 -1.832672 NMA-30water-NPT-pos-1_02830 FINAL SINGLE POINT ENERGY -248.225158753846 Magnitude (Debye) : 4.41650 C -2.351016 -1.045163 -1.516464 H -2.236759 -1.885709 -2.190378 H -2.309953 -1.422773 -0.517911 H -1.489144 -0.354298 -1.654538 C -3.632410 -0.331547 -1.847091 O -3.535302 0.660249 -2.653944 N -4.800296 -0.905619 -1.409644 H -4.669358 -1.401392 -0.545345 C -6.218869 -0.584077 -1.634644 H -6.598923 -0.127652 -0.698507 H -6.369767 0.182735 -2.414828 H -6.740756 -1.495374 -1.857808 NMA-30water-NPT-pos-1_02831 FINAL SINGLE POINT ENERGY -248.224707064725 Magnitude (Debye) : 4.41058 C -2.355730 -1.047601 -1.509010 H -2.239015 -1.879002 -2.140608 H -2.306503 -1.424872 -0.491932 H -1.500002 -0.359085 -1.612085 C -3.630654 -0.331187 -1.848321 O -3.531109 0.660547 -2.653839 N -4.803014 -0.901851 -1.408753 H -4.677862 -1.397639 -0.537234 C -6.219327 -0.580550 -1.627116 H -6.592936 -0.146974 -0.694430 H -6.384121 0.182154 -2.406136 H -6.742489 -1.493141 -1.884096 NMA-30water-NPT-pos-1_02832 FINAL SINGLE POINT ENERGY -248.223167726916 Magnitude (Debye) : 4.38853 C -2.360249 -1.048965 -1.500372 H -2.239123 -1.879494 -2.098554 H -2.305774 -1.427283 -0.463925 H -1.514976 -0.365598 -1.570951 C -3.629747 -0.329746 -1.850728 O -3.527383 0.659732 -2.652805 N -4.804497 -0.897602 -1.408228 H -4.686175 -1.396083 -0.528376 C -6.219097 -0.576153 -1.619567 H -6.588097 -0.168621 -0.690598 H -6.394556 0.177843 -2.396464 H -6.744916 -1.491914 -1.909976 NMA-30water-NPT-pos-1_02833 FINAL SINGLE POINT ENERGY -248.222499197981 Magnitude (Debye) : 4.35555 C -2.364818 -1.049070 -1.489655 H -2.235856 -1.893460 -2.069490 H -2.309252 -1.428115 -0.438479 H -1.530531 -0.371416 -1.532937 C -3.629777 -0.327376 -1.854135 O -3.524140 0.657879 -2.650929 N -4.804725 -0.892983 -1.407906 H -4.694105 -1.395238 -0.521472 C -6.218306 -0.571409 -1.612422 H -6.586277 -0.190860 -0.683555 H -6.400914 0.171980 -2.386516 H -6.746265 -1.489231 -1.933640 NMA-30water-NPT-pos-1_02834 FINAL SINGLE POINT ENERGY -248.223489416364 Magnitude (Debye) : 4.31856 C -2.369660 -1.048255 -1.476571 H -2.229053 -1.919928 -2.053108 H -2.318122 -1.426215 -0.418767 H -1.542931 -0.374028 -1.499490 C -3.630766 -0.324315 -1.858312 O -3.521395 0.655131 -2.648354 N -4.803753 -0.888102 -1.407640 H -4.701312 -1.393884 -0.518826 C -6.217068 -0.566805 -1.605991 H -6.588853 -0.212355 -0.670825 H -6.403381 0.167272 -2.377404 H -6.745070 -1.483215 -1.953418 NMA-30water-NPT-pos-1_02835 FINAL SINGLE POINT ENERGY -248.225058900526 Magnitude (Debye) : 4.28362 C -2.374868 -1.047263 -1.461409 H -2.219686 -1.951016 -2.044410 H -2.333123 -1.421269 -0.406046 H -1.549524 -0.371853 -1.471609 C -3.632662 -0.320878 -1.862978 O -3.519158 0.651688 -2.645264 N -4.801697 -0.883023 -1.407349 H -4.707254 -1.391507 -0.521531 C -6.215485 -0.562657 -1.600366 H -6.596107 -0.232626 -0.652315 H -6.402353 0.166362 -2.370112 H -6.740536 -1.473178 -1.968132 NMA-30water-NPT-pos-1_02836 FINAL SINGLE POINT ENERGY -248.226321033901 Magnitude (Debye) : 4.25503 C -2.380358 -1.046756 -1.444741 H -2.209201 -1.977068 -2.037363 H -2.354496 -1.413729 -0.399543 H -1.549859 -0.365074 -1.449804 C -3.635334 -0.317436 -1.867799 O -3.517412 0.647805 -2.641873 N -4.798705 -0.877750 -1.407036 H -4.711212 -1.388475 -0.529125 C -6.213636 -0.559041 -1.595416 H -6.607036 -0.251980 -0.630619 H -6.398242 0.171146 -2.364890 H -6.732669 -1.459783 -1.977326 NMA-30water-NPT-pos-1_02837 FINAL SINGLE POINT ENERGY -248.227036955245 Magnitude (Debye) : 4.23612 C -2.385909 -1.047000 -1.427209 H -2.198907 -1.990721 -2.027395 H -2.382001 -1.404670 -0.396530 H -1.545815 -0.355673 -1.434090 C -3.638589 -0.314386 -1.872406 O -3.516120 0.643770 -2.638412 N -4.794946 -0.872238 -1.406782 H -4.712396 -1.385958 -0.539723 C -6.211565 -0.555808 -1.590895 H -6.619757 -0.270988 -0.609912 H -6.391349 0.182265 -2.360901 H -6.722236 -1.444891 -1.981385 NMA-30water-NPT-pos-1_02838 FINAL SINGLE POINT ENERGY -248.227547887087 Magnitude (Debye) : 4.22997 C -2.391252 -1.047861 -1.409448 H -2.189722 -1.988241 -2.012068 H -2.415028 -1.395553 -0.392790 H -1.540634 -0.346592 -1.423962 C -3.642198 -0.312117 -1.876427 O -3.515234 0.639891 -2.635125 N -4.790606 -0.866416 -1.406700 H -4.710103 -1.385580 -0.550661 C -6.209272 -0.552654 -1.586581 H -6.632181 -0.289970 -0.594303 H -6.381875 0.199018 -2.356339 H -6.710600 -1.431171 -1.981497 NMA-30water-NPT-pos-1_02839 FINAL SINGLE POINT ENERGY -248.228352949523 Magnitude (Debye) : 4.23908 C -2.396177 -1.048946 -1.391993 H -2.182080 -1.969618 -1.991054 H -2.452742 -1.387779 -0.383840 H -1.537610 -0.340630 -1.418384 C -3.645928 -0.310963 -1.879537 O -3.514712 0.636460 -2.632252 N -4.785899 -0.860245 -1.406868 H -4.703894 -1.388788 -0.559615 C -6.206724 -0.549227 -1.582357 H -6.642585 -0.308763 -0.586565 H -6.370050 0.219718 -2.348995 H -6.699357 -1.421400 -1.979398 NMA-30water-NPT-pos-1_02840 FINAL SINGLE POINT ENERGY -248.229343060439 Magnitude (Debye) : 4.26433 C -2.400614 -1.049722 -1.375111 H -2.175832 -1.938546 -1.966100 H -2.494132 -1.382067 -0.366909 H -1.539123 -0.339600 -1.415865 C -3.649552 -0.311157 -1.881498 O -3.514525 0.633727 -2.630006 N -4.781060 -0.853770 -1.407242 H -4.693735 -1.396140 -0.565753 C -6.203875 -0.545258 -1.578241 H -6.649962 -0.326748 -0.587483 H -6.356273 0.242278 -2.336968 H -6.689790 -1.417504 -1.976900 NMA-30water-NPT-pos-1_02841 FINAL SINGLE POINT ENERGY -248.229393037025 Magnitude (Debye) : 4.30425 C -2.404694 -1.049603 -1.358652 H -2.170106 -1.902328 -1.941042 H -2.537848 -1.378020 -0.342570 H -1.546133 -0.343869 -1.414597 C -3.652843 -0.312791 -1.882193 O -3.514659 0.631861 -2.628546 N -4.776334 -0.847146 -1.407624 H -4.680075 -1.406975 -0.570177 C -6.200689 -0.540667 -1.574392 H -6.654183 -0.342992 -0.595686 H -6.341171 0.264779 -2.319216 H -6.682352 -1.419679 -1.975367 NMA-30water-NPT-pos-1_02842 FINAL SINGLE POINT ENERGY -248.227845361956 Magnitude (Debye) : 4.35622 C -2.408769 -1.048019 -1.342087 H -2.163373 -1.870755 -1.921208 H -2.582023 -1.374343 -0.314582 H -1.557990 -0.352210 -1.412678 C -3.655569 -0.315791 -1.881643 O -3.515110 0.630932 -2.627958 N -4.771963 -0.840613 -1.407715 H -4.663807 -1.419727 -0.575285 C -6.197145 -0.535603 -1.571089 H -6.656001 -0.356446 -0.607857 H -6.325567 0.285917 -2.295841 H -6.676522 -1.426149 -1.975448 NMA-30water-NPT-pos-1_02843 FINAL SINGLE POINT ENERGY -248.225943712063 Magnitude (Debye) : 4.41720 C -2.413323 -1.044633 -1.324818 H -2.154216 -1.852500 -1.911183 H -2.624367 -1.369550 -0.288047 H -1.572508 -0.361966 -1.408362 C -3.657500 -0.319921 -1.880003 O -3.515887 0.630910 -2.628243 N -4.768182 -0.834438 -1.407202 H -4.646141 -1.432658 -0.583556 C -6.193226 -0.530390 -1.568653 H -6.656824 -0.366187 -0.619461 H -6.310394 0.305264 -2.268116 H -6.671144 -1.433789 -1.977198 NMA-30water-NPT-pos-1_02844 FINAL SINGLE POINT ENERGY -248.224935251738 Magnitude (Debye) : 4.48347 C -2.418780 -1.039643 -1.306605 H -2.142740 -1.850124 -1.911407 H -2.662537 -1.362614 -0.267384 H -1.586423 -0.369658 -1.400290 C -3.658409 -0.324816 -1.877533 O -3.516997 0.631671 -2.629325 N -4.765182 -0.828853 -1.405840 H -4.628425 -1.444564 -0.596506 C -6.188907 -0.525421 -1.567326 H -6.658115 -0.371684 -0.626130 H -6.296560 0.323314 -2.238235 H -6.664972 -1.439182 -1.980403 NMA-30water-NPT-pos-1_02845 FINAL SINGLE POINT ENERGY -248.224391652228 Magnitude (Debye) : 4.54994 C -2.425317 -1.033756 -1.287735 H -2.131092 -1.858874 -1.917199 H -2.694585 -1.353265 -0.255061 H -1.596444 -0.372061 -1.387581 C -3.658098 -0.330035 -1.874542 O -3.518427 0.633029 -2.631057 N -4.763081 -0.824000 -1.403496 H -4.611941 -1.455219 -0.614154 C -6.184170 -0.521033 -1.567129 H -6.660564 -0.373008 -0.625396 H -6.284811 0.341225 -2.208825 H -6.657124 -1.439570 -1.984890 NMA-30water-NPT-pos-1_02846 FINAL SINGLE POINT ENERGY -248.223753612326 Magnitude (Debye) : 4.61041 C -2.432821 -1.027756 -1.268833 H -2.122258 -1.870693 -1.921635 H -2.719333 -1.342017 -0.251053 H -1.600701 -0.367469 -1.369730 C -3.656424 -0.335112 -1.871339 O -3.520141 0.634767 -2.633249 N -4.761906 -0.819917 -1.400166 H -4.597746 -1.465498 -0.635007 C -6.179042 -0.517406 -1.567825 H -6.663553 -0.370866 -0.617763 H -6.275627 0.360216 -2.182269 H -6.647350 -1.433425 -1.990713 NMA-30water-NPT-pos-1_02847 FINAL SINGLE POINT ENERGY -248.223013826568 Magnitude (Debye) : 4.65945 C -2.440920 -1.022114 -1.250634 H -2.118616 -1.878474 -1.918775 H -2.736618 -1.330091 -0.252756 H -1.599744 -0.356406 -1.346452 C -3.653354 -0.339608 -1.868200 O -3.522096 0.636667 -2.635704 N -4.761597 -0.816538 -1.395958 H -4.586601 -1.477149 -0.656529 C -6.173607 -0.514500 -1.569001 H -6.665396 -0.366405 -0.606261 H -6.269169 0.380805 -2.160076 H -6.636132 -1.420701 -1.998268 NMA-30water-NPT-pos-1_02848 FINAL SINGLE POINT ENERGY -248.222439304174 Magnitude (Debye) : 4.69414 C -2.449068 -1.016895 -1.233840 H -2.121316 -1.877844 -1.905081 H -2.747366 -1.319236 -0.255379 H -1.596257 -0.341269 -1.317666 C -3.648997 -0.343148 -1.865338 O -3.524251 0.638535 -2.638237 N -4.762019 -0.813745 -1.391045 H -4.579030 -1.492133 -0.676056 C -6.167985 -0.512041 -1.570229 H -6.664158 -0.360920 -0.594924 H -6.265271 0.402299 -2.142616 H -6.624651 -1.402796 -2.008321 NMA-30water-NPT-pos-1_02849 FINAL SINGLE POINT ENERGY -248.222643748279 Magnitude (Debye) : 4.71409 C -2.456689 -1.011873 -1.218998 H -2.130220 -1.867467 -1.879629 H -2.753303 -1.311326 -0.253191 H -1.593762 -0.325206 -1.283633 C -3.643605 -0.345443 -1.862898 O -3.526578 0.640211 -2.640698 N -4.762966 -0.811434 -1.385587 H -4.575489 -1.511636 -0.691921 C -6.162294 -0.509581 -1.571178 H -6.658441 -0.355609 -0.587271 H -6.263483 0.422920 -2.129332 H -6.614580 -1.382187 -2.021923 NMA-30water-NPT-pos-1_02850 FINAL SINGLE POINT ENERGY -248.223848770248 Magnitude (Debye) : 4.71880 C -2.463350 -1.006672 -1.206310 H -2.143936 -1.849070 -1.844076 H -2.756242 -1.307645 -0.241816 H -1.595272 -0.311022 -1.245060 C -3.637552 -0.346295 -1.860949 O -3.529052 0.641567 -2.642964 N -4.764168 -0.809579 -1.379678 H -4.576512 -1.535273 -0.704150 C -6.156633 -0.506635 -1.571679 H -6.647835 -0.351437 -0.585367 H -6.263158 0.440488 -2.119259 H -6.607631 -1.361639 -2.040103 NMA-30water-NPT-pos-1_02851 FINAL SINGLE POINT ENERGY -248.225285420791 Magnitude (Debye) : 4.70639 C -2.468890 -1.000861 -1.195440 H -2.159825 -1.827537 -1.802623 H -2.757296 -1.308168 -0.220595 H -1.602484 -0.300521 -1.203070 C -3.631285 -0.345598 -1.859490 O -3.531649 0.642511 -2.644940 N -4.765323 -0.808241 -1.373349 H -4.582648 -1.561081 -0.714240 C -6.151093 -0.502839 -1.571744 H -6.633064 -0.349064 -0.589434 H -6.263554 0.453230 -2.111529 H -6.604946 -1.343105 -2.063336 NMA-30water-NPT-pos-1_02852 FINAL SINGLE POINT ENERGY -248.225770448462 Magnitude (Debye) : 4.67471 C -2.473450 -0.993999 -1.185527 H -2.174201 -1.810512 -1.761531 H -2.756715 -1.311471 -0.193012 H -1.615455 -0.294240 -1.159080 C -3.625266 -0.343330 -1.858459 O -3.534339 0.642975 -2.646556 N -4.766144 -0.807519 -1.366623 H -4.594197 -1.586334 -0.724244 C -6.145772 -0.498073 -1.571591 H -6.615935 -0.348825 -0.597827 H -6.263933 0.460384 -2.105665 H -6.606587 -1.326896 -2.091022 NMA-30water-NPT-pos-1_02853 FINAL SINGLE POINT ENERGY -248.225790295215 Magnitude (Debye) : 4.62446 C -2.477356 -0.985756 -1.175508 H -2.183274 -1.806036 -1.727188 H -2.754416 -1.315399 -0.164756 H -1.632601 -0.291440 -1.114618 C -3.619919 -0.339558 -1.857742 O -3.537084 0.642925 -2.647765 N -4.766399 -0.807486 -1.359558 H -4.610933 -1.608594 -0.735824 C -6.140762 -0.492473 -1.571614 H -6.599077 -0.350752 -0.607376 H -6.263634 0.462444 -2.101660 H -6.611472 -1.311709 -2.121352 NMA-30water-NPT-pos-1_02854 FINAL SINGLE POINT ENERGY -248.226431627010 Magnitude (Debye) : 4.56065 C -2.480900 -0.976207 -1.164615 H -2.184944 -1.817713 -1.702719 H -2.750590 -1.317936 -0.141243 H -1.650929 -0.290309 -1.071147 C -3.615575 -0.334438 -1.857173 O -3.539830 0.642360 -2.648535 N -4.765923 -0.808130 -1.352281 H -4.631985 -1.626514 -0.749686 C -6.136114 -0.486347 -1.572275 H -6.585398 -0.354657 -0.614307 H -6.262107 0.461091 -2.099881 H -6.617788 -1.295499 -2.151720 NMA-30water-NPT-pos-1_02855 FINAL SINGLE POINT ENERGY -248.227189849754 Magnitude (Debye) : 4.49110 C -2.484180 -0.966011 -1.152655 H -2.179908 -1.841416 -1.686212 H -2.745963 -1.317750 -0.126056 H -1.666649 -0.288458 -1.029939 C -3.612453 -0.328214 -1.856541 O -3.542508 0.641320 -2.648855 N -4.764629 -0.809335 -1.344980 H -4.655903 -1.640197 -0.765435 C -6.131840 -0.480040 -1.573939 H -6.577266 -0.360304 -0.615765 H -6.258938 0.458828 -2.100847 H -6.623609 -1.276526 -2.179428 NMA-30water-NPT-pos-1_02856 FINAL SINGLE POINT ENERGY -248.227098265620 Magnitude (Debye) : 4.42391 C -2.487108 -0.956123 -1.139889 H -2.170704 -1.867875 -1.672905 H -2.741779 -1.314397 -0.120330 H -1.676307 -0.283775 -0.992069 C -3.610664 -0.321208 -1.855595 O -3.545053 0.639883 -2.648747 N -4.762519 -0.810889 -1.337895 H -4.680880 -1.651119 -0.781770 C -6.127956 -0.473825 -1.576734 H -6.575738 -0.367532 -0.611370 H -6.253840 0.458350 -2.104911 H -6.627413 -1.254041 -2.202347 NMA-30water-NPT-pos-1_02857 FINAL SINGLE POINT ENERGY -248.226255332465 Magnitude (Debye) : 4.36608 C -2.489461 -0.947305 -1.126768 H -2.160016 -1.887782 -1.658398 H -2.739672 -1.308323 -0.122640 H -1.678123 -0.275424 -0.958569 C -3.610224 -0.313795 -1.854069 O -3.547420 0.638168 -2.648270 N -4.759685 -0.812529 -1.331272 H -4.705052 -1.661550 -0.797000 C -6.124516 -0.467822 -1.580519 H -6.580326 -0.376223 -0.603644 H -6.246620 0.461765 -2.111900 H -6.628392 -1.228531 -2.219354 NMA-30water-NPT-pos-1_02858 FINAL SINGLE POINT ENERGY -248.225357670626 Magnitude (Debye) : 4.32276 C -2.490918 -0.939872 -1.113783 H -2.149774 -1.894725 -1.640138 H -2.741479 -1.300747 -0.129233 H -1.672716 -0.264333 -0.930564 C -3.611077 -0.306366 -1.851698 O -3.549592 0.636318 -2.647515 N -4.756301 -0.814022 -1.325319 H -4.726758 -1.673494 -0.809765 C -6.121594 -0.461974 -1.584980 H -6.589457 -0.386121 -0.596895 H -6.237122 0.469946 -2.120890 H -6.626564 -1.201654 -2.230553 NMA-30water-NPT-pos-1_02859 FINAL SINGLE POINT ENERGY -248.224873164179 Magnitude (Debye) : 4.29627 C -2.491123 -0.933710 -1.101395 H -2.140962 -1.885889 -1.617543 H -2.748950 -1.293330 -0.134877 H -1.662658 -0.252760 -0.909169 C -3.613100 -0.299293 -1.848254 O -3.551577 0.634479 -2.646589 N -4.752598 -0.815244 -1.320150 H -4.744680 -1.687583 -0.819658 C -6.119232 -0.456069 -1.589772 H -6.601234 -0.396710 -0.595439 H -6.225223 0.482343 -2.130265 H -6.622724 -1.175964 -2.237277 NMA-30water-NPT-pos-1_02860 FINAL SINGLE POINT ENERGY -248.225142759564 Magnitude (Debye) : 4.28526 C -2.489809 -0.928421 -1.089927 H -2.133613 -1.862037 -1.591790 H -2.763298 -1.287517 -0.134631 H -1.651274 -0.243249 -0.895141 C -3.616113 -0.292888 -1.843565 O -3.553400 0.632782 -2.645587 N -4.748847 -0.816213 -1.315778 H -4.757838 -1.702685 -0.827342 C -6.117395 -0.449811 -1.594620 H -6.614057 -0.407226 -0.602209 H -6.210900 0.497340 -2.138075 H -6.618179 -1.154392 -2.241797 NMA-30water-NPT-pos-1_02861 FINAL SINGLE POINT ENERGY -248.225870484600 Magnitude (Debye) : 4.28517 C -2.486936 -0.923465 -1.079406 H -2.126742 -1.827498 -1.565671 H -2.784578 -1.283721 -0.126167 H -1.641501 -0.237644 -0.888547 C -3.619888 -0.287376 -1.837544 O -3.555098 0.631318 -2.644577 N -4.745344 -0.817045 -1.312140 H -4.765549 -1.716523 -0.834080 C -6.115984 -0.442933 -1.599385 H -6.626980 -0.416777 -0.618072 H -6.194319 0.512910 -2.142548 H -6.614243 -1.139463 -2.246664 NMA-30water-NPT-pos-1_02862 FINAL SINGLE POINT ENERGY -248.226225056804 Magnitude (Debye) : 4.29058 C -2.482786 -0.918251 -1.069473 H -2.118285 -1.789958 -1.543393 H -2.811244 -1.280957 -0.111045 H -1.635151 -0.236476 -0.888613 C -3.624156 -0.282877 -1.830199 O -3.556708 0.630131 -2.643581 N -4.742381 -0.817871 -1.309148 H -4.767441 -1.726814 -0.841071 C -6.114855 -0.435309 -1.604103 H -6.639864 -0.424485 -0.641706 H -6.175877 0.527267 -2.142512 H -6.611560 -1.132391 -2.253799 NMA-30water-NPT-pos-1_02863 FINAL SINGLE POINT ENERGY -248.226066298601 Magnitude (Debye) : 4.29804 C -2.477922 -0.912234 -1.059520 H -2.105534 -1.758885 -1.529751 H -2.840296 -1.277362 -0.093734 H -1.632551 -0.238746 -0.893811 C -3.628611 -0.279402 -1.821625 O -3.558256 0.629211 -2.642561 N -4.740212 -0.818771 -1.306722 H -4.763496 -1.732237 -0.848939 C -6.113846 -0.427025 -1.608999 H -6.653357 -0.429624 -0.669918 H -6.156161 0.539331 -2.137647 H -6.609657 -1.132503 -2.263810 NMA-30water-NPT-pos-1_02864 FINAL SINGLE POINT ENERGY -248.226295360507 Magnitude (Debye) : 4.30705 C -2.473005 -0.905146 -1.049024 H -2.086680 -1.741473 -1.528044 H -2.868022 -1.271161 -0.079302 H -1.632484 -0.242096 -0.902120 C -3.632925 -0.276869 -1.812000 O -3.559748 0.628502 -2.641424 N -4.739032 -0.819728 -1.304813 H -4.754071 -1.732941 -0.857511 C -6.112793 -0.418376 -1.614411 H -6.668648 -0.431725 -0.698437 H -6.135859 0.548996 -2.128548 H -6.607057 -1.137412 -2.275983 NMA-30water-NPT-pos-1_02865 FINAL SINGLE POINT ENERGY -248.226961283513 Magnitude (Debye) : 4.31862 C -2.468528 -0.897269 -1.037874 H -2.062763 -1.738244 -1.537715 H -2.890869 -1.261391 -0.071504 H -1.632588 -0.243400 -0.911436 C -3.636776 -0.275124 -1.801566 O -3.561184 0.627916 -2.640038 N -4.738970 -0.820633 -1.303403 H -4.739871 -1.730530 -0.865858 C -6.111549 -0.409792 -1.620649 H -6.686891 -0.430604 -0.723249 H -6.115662 0.557162 -2.116609 H -6.601919 -1.143848 -2.288909 NMA-30water-NPT-pos-1_02866 FINAL SINGLE POINT ENERGY -248.227070939030 Magnitude (Debye) : 4.33304 C -2.464681 -0.889311 -1.026424 H -2.037719 -1.743269 -1.554363 H -2.906145 -1.248137 -0.071786 H -1.630349 -0.239777 -0.919987 C -3.639884 -0.273968 -1.790603 O -3.562565 0.627353 -2.638258 N -4.740102 -0.821322 -1.302493 H -4.721890 -1.727530 -0.872602 C -6.110045 -0.401746 -1.627843 H -6.708372 -0.426313 -0.742096 H -6.096191 0.565487 -2.103729 H -6.592741 -1.148618 -2.301241 NMA-30water-NPT-pos-1_02867 FINAL SINGLE POINT ENERGY -248.226435248607 Magnitude (Debye) : 4.34833 C -2.461374 -0.881962 -1.015302 H -2.016333 -1.748625 -1.572237 H -2.912480 -1.232490 -0.078965 H -1.624472 -0.229719 -0.926629 C -3.642041 -0.273184 -1.779410 O -3.563904 0.626713 -2.635949 N -4.742455 -0.821648 -1.302076 H -4.701330 -1.726329 -0.876458 C -6.108328 -0.394645 -1.635876 H -6.731953 -0.419046 -0.755261 H -6.077950 0.575770 -2.091841 H -6.578824 -1.149320 -2.312232 NMA-30water-NPT-pos-1_02868 FINAL SINGLE POINT ENERGY -248.225491053573 Magnitude (Debye) : 4.36011 C -2.458301 -0.875557 -1.005220 H -2.002378 -1.748011 -1.586468 H -2.910056 -1.216369 -0.089308 H -1.615775 -0.213718 -0.930872 C -3.643122 -0.272553 -1.768277 O -3.565222 0.625912 -2.632996 N -4.745998 -0.821571 -1.302095 H -4.679577 -1.727952 -0.876820 C -6.106542 -0.388728 -1.644449 H -6.755254 -0.409091 -0.765074 H -6.061327 0.589074 -2.082399 H -6.560452 -1.144733 -2.322008 NMA-30water-NPT-pos-1_02869 FINAL SINGLE POINT ENERGY -248.224805281359 Magnitude (Debye) : 4.36312 C -2.455020 -0.870027 -0.996871 H -1.997927 -1.737957 -1.593985 H -2.900483 -1.202223 -0.097154 H -1.606877 -0.193925 -0.932682 C -3.643098 -0.271881 -1.757461 O -3.566545 0.624884 -2.629310 N -4.750624 -0.821185 -1.302427 H -4.658228 -1.731477 -0.874046 C -6.104851 -0.383997 -1.653204 H -6.775489 -0.396855 -0.774595 H -6.046640 0.605042 -2.076053 H -6.538858 -1.134969 -2.331633 NMA-30water-NPT-pos-1_02870 FINAL SINGLE POINT ENERGY -248.225069409847 Magnitude (Debye) : 4.35314 C -2.451116 -0.865034 -0.990805 H -2.003299 -1.717867 -1.593684 H -2.886065 -1.192400 -0.096559 H -1.600952 -0.173124 -0.932254 C -3.642032 -0.271008 -1.747168 O -3.567891 0.623581 -2.624830 N -4.756138 -0.820684 -1.302906 H -4.639081 -1.734564 -0.869224 C -6.103360 -0.380206 -1.661822 H -6.790343 -0.382900 -0.786403 H -6.034162 0.621872 -2.072697 H -6.516026 -1.121372 -2.343005 NMA-30water-NPT-pos-1_02871 FINAL SINGLE POINT ENERGY -248.226692926770 Magnitude (Debye) : 4.32764 C -2.446404 -0.860132 -0.987211 H -2.017089 -1.689968 -1.586525 H -2.868452 -1.188189 -0.083988 H -1.600486 -0.153722 -0.929873 C -3.640075 -0.269824 -1.737536 O -3.569261 0.621976 -2.619522 N -4.762262 -0.820259 -1.303364 H -4.623972 -1.734683 -0.863606 C -6.102085 -0.376956 -1.670084 H -6.798550 -0.367948 -0.801910 H -6.024093 0.636996 -2.071803 H -6.494301 -1.106096 -2.358455 NMA-30water-NPT-pos-1_02872 FINAL SINGLE POINT ENERGY -248.228793270489 Magnitude (Debye) : 4.28573 C -2.441065 -0.854871 -0.985725 H -2.036180 -1.659361 -1.575670 H -2.847618 -1.189096 -0.060487 H -1.606541 -0.137124 -0.925866 C -3.637444 -0.268284 -1.728617 O -3.570628 0.620063 -2.613370 N -4.768659 -0.820026 -1.303671 H -4.614494 -1.730242 -0.858070 C -6.100947 -0.373842 -1.677899 H -6.800137 -0.352846 -0.821105 H -6.016478 0.648047 -2.072817 H -6.475795 -1.091258 -2.379981 NMA-30water-NPT-pos-1_02873 FINAL SINGLE POINT ENERGY -248.230190988404 Magnitude (Debye) : 4.22897 C -2.435608 -0.848813 -0.985476 H -2.056055 -1.633626 -1.566303 H -2.822250 -1.193100 -0.031250 H -1.618515 -0.123507 -0.920610 C -3.634397 -0.266409 -1.720380 O -3.571939 0.617866 -2.606386 N -4.774971 -0.819976 -1.303760 H -4.611746 -1.721205 -0.852781 C -6.099812 -0.370600 -1.685366 H -6.796455 -0.338493 -0.842583 H -6.011136 0.653635 -2.075432 H -6.461788 -1.077948 -2.408261 NMA-30water-NPT-pos-1_02874 FINAL SINGLE POINT ENERGY -248.231242860550 Magnitude (Debye) : 4.16289 C -2.430662 -0.841630 -0.985425 H -2.072042 -1.620664 -1.564120 H -2.791061 -1.197672 -0.003011 H -1.634255 -0.111874 -0.914565 C -3.631226 -0.264289 -1.712721 O -3.573130 0.615438 -2.598613 N -4.780874 -0.819981 -1.303638 H -4.616172 -1.709175 -0.847097 C -6.098539 -0.367190 -1.692784 H -6.789996 -0.325754 -0.863826 H -6.007654 0.653755 -2.079698 H -6.452469 -1.065705 -2.442035 NMA-30water-NPT-pos-1_02875 FINAL SINGLE POINT ENERGY -248.233002634030 Magnitude (Debye) : 4.09691 C -2.426693 -0.833357 -0.984825 H -2.081498 -1.624275 -1.572071 H -2.753767 -1.200707 0.018476 H -1.650485 -0.100380 -0.908325 C -3.628233 -0.262076 -1.705486 O -3.574143 0.612873 -2.590140 N -4.786120 -0.819832 -1.303381 H -4.627582 -1.696945 -0.839718 C -6.097018 -0.363782 -1.700589 H -6.783852 -0.315388 -0.881870 H -6.005435 0.649810 -2.086005 H -6.447169 -1.052909 -2.478345 NMA-30water-NPT-pos-1_02876 FINAL SINGLE POINT ENERGY -248.234985478113 Magnitude (Debye) : 4.04136 C -2.423823 -0.824561 -0.983521 H -2.085015 -1.641052 -1.588050 H -2.711312 -1.200984 0.029764 H -1.663637 -0.087003 -0.902669 C -3.625707 -0.259977 -1.698489 O -3.574935 0.610293 -2.581099 N -4.790556 -0.819317 -1.303098 H -4.645336 -1.687483 -0.829163 C -6.095208 -0.360646 -1.709199 H -6.780749 -0.307995 -0.894395 H -6.003798 0.644269 -2.094919 H -6.444850 -1.037756 -2.513505 NMA-30water-NPT-pos-1_02877 FINAL SINGLE POINT ENERGY -248.236230197749 Magnitude (Debye) : 4.00368 C -2.421868 -0.816066 -0.981838 H -2.085154 -1.662597 -1.606522 H -2.665641 -1.198283 0.030180 H -1.671020 -0.070498 -0.898607 C -3.623901 -0.258223 -1.691530 O -3.575479 0.607843 -2.571649 N -4.794105 -0.818320 -1.302874 H -4.668629 -1.682533 -0.814506 C -6.093178 -0.358030 -1.718854 H -6.781986 -0.304006 -0.900877 H -6.002108 0.639952 -2.106892 H -6.444546 -1.019130 -2.544185 NMA-30water-NPT-pos-1_02878 FINAL SINGLE POINT ENERGY -248.236489754314 Magnitude (Debye) : 3.98641 C -2.420442 -0.808505 -0.980309 H -2.084466 -1.680209 -1.621907 H -2.619330 -1.193363 0.021860 H -1.671831 -0.051224 -0.897380 C -3.623006 -0.257043 -1.684414 O -3.575764 0.605670 -2.561968 N -4.796758 -0.816896 -1.302714 H -4.696677 -1.681575 -0.796025 C -6.091103 -0.356048 -1.729545 H -6.786969 -0.303663 -0.903020 H -5.999913 0.639071 -2.121909 H -6.445609 -0.997059 -2.568180 NMA-30water-NPT-pos-1_02879 FINAL SINGLE POINT ENERGY -248.235943585219 Magnitude (Debye) : 3.98806 C -2.419061 -0.802104 -0.979491 H -2.084553 -1.687656 -1.630508 H -2.575123 -1.187812 0.009383 H -1.667295 -0.031214 -0.900324 C -3.623140 -0.256632 -1.676971 O -3.575790 0.603910 -2.552225 N -4.798574 -0.815262 -1.302538 H -4.728644 -1.681987 -0.775238 C -6.089204 -0.354621 -1.741062 H -6.793694 -0.306956 -0.904081 H -5.997020 0.642425 -2.139215 H -6.447804 -0.972778 -2.584824 NMA-30water-NPT-pos-1_02880 FINAL SINGLE POINT ENERGY -248.235242897448 Magnitude (Debye) : 4.00505 C -2.417253 -0.796732 -0.979870 H -2.085982 -1.681866 -1.630885 H -2.535411 -1.183612 -0.001361 H -1.659880 -0.013356 -0.908607 C -3.624350 -0.257123 -1.669074 O -3.575561 0.602669 -2.542562 N -4.799684 -0.813706 -1.302221 H -4.763432 -1.680286 -0.754314 C -6.087656 -0.353473 -1.753088 H -6.799760 -0.313567 -0.907585 H -5.993488 0.649182 -2.157326 H -6.451301 -0.948552 -2.595082 NMA-30water-NPT-pos-1_02881 FINAL SINGLE POINT ENERGY -248.235117395770 Magnitude (Debye) : 4.03314 C -2.414665 -0.792069 -0.981707 H -2.088395 -1.662889 -1.623731 H -2.501777 -1.182284 -0.005349 H -1.652192 -0.000282 -0.922932 C -3.626608 -0.258572 -1.660658 O -3.575081 0.602016 -2.533077 N -4.800279 -0.812480 -1.301649 H -4.799590 -1.673581 -0.735233 C -6.086514 -0.352213 -1.765283 H -6.803251 -0.322883 -0.916208 H -5.989532 0.657385 -2.174359 H -6.456562 -0.927294 -2.601305 NMA-30water-NPT-pos-1_02882 FINAL SINGLE POINT ENERGY -248.235580933196 Magnitude (Debye) : 4.06800 C -2.411145 -0.787749 -0.984871 H -2.090562 -1.633895 -1.611788 H -2.474852 -1.183950 -0.000812 H -1.646158 0.006467 -0.943355 C -3.629823 -0.260946 -1.651723 O -3.574350 0.601971 -2.523809 N -4.800591 -0.811738 -1.300763 H -4.835433 -1.660512 -0.719147 C -6.085696 -0.350447 -1.777352 H -6.803253 -0.334077 -0.931136 H -5.985415 0.664816 -2.188513 H -6.464084 -0.911932 -2.606525 NMA-30water-NPT-pos-1_02883 FINAL SINGLE POINT ENERGY -248.235562106925 Magnitude (Debye) : 4.10651 C -2.406760 -0.783418 -0.988779 H -2.090415 -1.601131 -1.599748 H -2.454535 -1.187077 0.010002 H -1.642613 0.006854 -0.969246 C -3.633848 -0.264129 -1.642341 O -3.573374 0.602510 -2.514748 N -4.800881 -0.811508 -1.299589 H -4.869282 -1.641576 -0.706030 C -6.085041 -0.347906 -1.789128 H -6.800067 -0.346218 -0.951855 H -5.981368 0.669772 -2.198509 H -6.473968 -0.904587 -2.613323 NMA-30water-NPT-pos-1_02884 FINAL SINGLE POINT ENERGY -248.234520457767 Magnitude (Debye) : 4.14806 C -2.401777 -0.778748 -0.992575 H -2.085373 -1.573003 -1.593570 H -2.440311 -1.189192 0.022360 H -1.641187 0.002398 -0.999423 C -3.638496 -0.267932 -1.632653 O -3.572180 0.603571 -2.505854 N -4.801416 -0.811705 -1.298238 H -4.899742 -1.618969 -0.694626 C -6.084371 -0.344532 -1.800642 H -6.795198 -0.358402 -0.976278 H -5.977562 0.671565 -2.203868 H -6.485480 -0.905840 -2.622700 NMA-30water-NPT-pos-1_02885 FINAL SINGLE POINT ENERGY -248.233338320919 Magnitude (Debye) : 4.19387 C -2.396559 -0.773569 -0.995480 H -2.073434 -1.557044 -1.598299 H -2.431420 -1.187936 0.031373 H -1.640464 -0.004110 -1.032396 C -3.643542 -0.272115 -1.622861 O -3.570819 0.605062 -2.497067 N -4.802461 -0.812176 -1.296887 H -4.925907 -1.595956 -0.682755 C -6.083556 -0.340512 -1.812114 H -6.791047 -0.369861 -1.001231 H -5.974079 0.670733 -2.204990 H -6.496934 -0.914537 -2.633740 NMA-30water-NPT-pos-1_02886 FINAL SINGLE POINT ENERGY -248.232768258736 Magnitude (Debye) : 4.24369 C -2.391384 -0.768107 -0.997169 H -2.054813 -1.555629 -1.614915 H -2.426909 -1.181791 0.033646 H -1.638495 -0.009346 -1.066669 C -3.648717 -0.276409 -1.613210 O -3.569362 0.606868 -2.488323 N -4.804257 -0.812772 -1.295713 H -4.947337 -1.575755 -0.668105 C -6.082533 -0.336222 -1.823822 H -6.790190 -0.380011 -1.023384 H -5.970896 0.668968 -2.203036 H -6.506065 -0.928275 -2.644284 NMA-30water-NPT-pos-1_02887 FINAL SINGLE POINT ENERGY -248.232123505643 Magnitude (Debye) : 4.29306 C -2.386311 -0.762959 -0.997898 H -2.032449 -1.564727 -1.639368 H -2.425674 -1.170379 0.028057 H -1.633717 -0.010586 -1.100926 C -3.653720 -0.280542 -1.603964 O -3.567894 0.608866 -2.479560 N -4.807011 -0.813441 -1.294814 H -4.963824 -1.560198 -0.649334 C -6.081328 -0.332136 -1.835935 H -6.794346 -0.388406 -1.040491 H -5.967906 0.668674 -2.199630 H -6.510667 -0.944219 -2.652071 NMA-30water-NPT-pos-1_02888 FINAL SINGLE POINT ENERGY -248.230623718235 Magnitude (Debye) : 4.33272 C -2.381206 -0.758741 -0.998318 H -2.010584 -1.577243 -1.665114 H -2.426547 -1.154483 0.016029 H -1.625912 -0.006754 -1.133995 C -3.658247 -0.284257 -1.595378 O -3.566501 0.610937 -2.470724 N -4.810896 -0.814261 -1.294156 H -4.975138 -1.548973 -0.626871 C -6.080073 -0.328703 -1.848394 H -6.803543 -0.394615 -1.052306 H -5.964990 0.672101 -2.196391 H -6.509138 -0.959839 -2.655646 NMA-30water-NPT-pos-1_02889 FINAL SINGLE POINT ENERGY -248.228416072201 Magnitude (Debye) : 4.35275 C -2.375831 -0.755767 -0.999237 H -1.993015 -1.586805 -1.686136 H -2.428396 -1.135865 0.001370 H -1.616512 0.001301 -1.164665 C -3.662025 -0.287342 -1.587665 O -3.565262 0.612978 -2.461768 N -4.816017 -0.815404 -1.293591 H -4.981010 -1.540069 -0.602756 C -6.078963 -0.326223 -1.860921 H -6.816099 -0.398148 -1.060539 H -5.962110 0.680253 -2.194453 H -6.500780 -0.973390 -2.654822 NMA-30water-NPT-pos-1_02890 FINAL SINGLE POINT ENERGY -248.226451162412 Magnitude (Debye) : 4.34592 C -2.369949 -0.754010 -1.001432 H -1.982242 -1.589412 -1.698357 H -2.430220 -1.116826 -0.010587 H -1.607973 0.011461 -1.191624 C -3.664859 -0.289647 -1.580975 O -3.564239 0.614916 -2.452656 N -4.822362 -0.817033 -1.292923 H -4.981364 -1.531002 -0.579686 C -6.078173 -0.324766 -1.873102 H -6.829404 -0.398523 -1.067922 H -5.959351 0.692178 -2.194225 H -6.485887 -0.984166 -2.650788 NMA-30water-NPT-pos-1_02891 FINAL SINGLE POINT ENERGY -248.225882032460 Magnitude (Debye) : 4.31068 C -2.363407 -0.753242 -1.005469 H -1.979320 -1.583674 -1.699911 H -2.431167 -1.099375 -0.014936 H -1.602724 0.021404 -1.213604 C -3.666656 -0.291104 -1.575383 O -3.563466 0.616717 -2.443367 N -4.829771 -0.819222 -1.291995 H -4.976567 -1.519960 -0.559922 C -6.077781 -0.324160 -1.884483 H -6.840938 -0.395409 -1.077084 H -5.956878 0.705181 -2.195519 H -6.465668 -0.992571 -2.645967 NMA-30water-NPT-pos-1_02892 FINAL SINGLE POINT ENERGY -248.227011633846 Magnitude (Debye) : 4.25058 C -2.356218 -0.753185 -1.011472 H -1.983889 -1.570754 -1.691137 H -2.430465 -1.084330 -0.009701 H -1.602331 0.029456 -1.229629 C -3.667451 -0.291734 -1.570881 O -3.562962 0.618391 -2.433904 N -4.837941 -0.821911 -1.290740 H -4.967533 -1.506405 -0.544542 C -6.077762 -0.324085 -1.894649 H -6.849010 -0.388769 -1.089804 H -5.954825 0.715867 -2.197934 H -6.441973 -0.999903 -2.643562 NMA-30water-NPT-pos-1_02893 FINAL SINGLE POINT ENERGY -248.228611626370 Magnitude (Debye) : 4.17242 C -2.348602 -0.753564 -1.019010 H -1.994184 -1.554440 -1.674671 H -2.427350 -1.071036 0.002927 H -1.607098 0.035014 -1.239220 C -3.667400 -0.291632 -1.567397 O -3.562735 0.619993 -2.424313 N -4.846472 -0.824921 -1.289201 H -4.955650 -1.491181 -0.533139 C -6.078024 -0.324210 -1.903297 H -6.853138 -0.378919 -1.106677 H -5.953185 0.721355 -2.201221 H -6.416817 -1.007727 -2.646700 NMA-30water-NPT-pos-1_02894 FINAL SINGLE POINT ENERGY -248.229199683499 Magnitude (Debye) : 4.08461 C -2.340992 -0.754056 -1.027189 H -2.007110 -1.541114 -1.655416 H -2.421153 -1.057998 0.017844 H -1.616026 0.038627 -1.242530 C -3.666746 -0.290954 -1.564813 O -3.562800 0.621605 -2.414681 N -4.854929 -0.827994 -1.287514 H -4.942568 -1.476183 -0.523991 C -6.078459 -0.324345 -1.910319 H -6.854148 -0.366519 -1.127070 H -5.951750 0.720168 -2.205486 H -6.391791 -1.016889 -2.657268 NMA-30water-NPT-pos-1_02895 FINAL SINGLE POINT ENERGY -248.228837530758 Magnitude (Debye) : 3.99588 C -2.333945 -0.754278 -1.034934 H -2.018842 -1.538647 -1.639570 H -2.411484 -1.043808 0.029545 H -1.627049 0.041772 -1.240367 C -3.665774 -0.289890 -1.562981 O -3.563180 0.623325 -2.405130 N -4.862893 -0.830863 -1.285851 H -4.929924 -1.463631 -0.514776 C -6.078973 -0.324535 -1.915856 H -6.854049 -0.352494 -1.149291 H -5.950083 0.712628 -2.211242 H -6.367723 -1.026736 -2.675044 NMA-30water-NPT-pos-1_02896 FINAL SINGLE POINT ENERGY -248.229076679150 Magnitude (Debye) : 3.91388 C -2.327969 -0.753977 -1.041386 H -2.026355 -1.552943 -1.631858 H -2.398366 -1.027753 0.034088 H -1.637525 0.046328 -1.234100 C -3.664759 -0.288638 -1.561749 O -3.563902 0.625248 -2.395806 N -4.870005 -0.833330 -1.284332 H -4.919096 -1.455081 -0.503732 C -6.079478 -0.325057 -1.920252 H -6.855607 -0.337914 -1.170998 H -5.947544 0.700772 -2.219316 H -6.344810 -1.035188 -2.697745 NMA-30water-NPT-pos-1_02897 FINAL SINGLE POINT ENERGY -248.230230860729 Magnitude (Debye) : 3.84371 C -2.323320 -0.753310 -1.046245 H -2.029059 -1.583552 -1.632372 H -2.382239 -1.010001 0.030009 H -1.644980 0.053777 -1.225456 C -3.663931 -0.287397 -1.560961 O -3.564995 0.627460 -2.386856 N -4.875984 -0.835328 -1.282955 H -4.911100 -1.450672 -0.490687 C -6.079891 -0.326310 -1.923929 H -6.861527 -0.323825 -1.189961 H -5.943383 0.687744 -2.230627 H -6.323059 -1.039658 -2.721992 NMA-30water-NPT-pos-1_02898 FINAL SINGLE POINT ENERGY -248.230829700935 Magnitude (Debye) : 3.78717 C -2.319950 -0.752806 -1.049802 H -2.028633 -1.623272 -1.636746 H -2.363885 -0.991523 0.018534 H -1.647909 0.064366 -1.216220 C -3.663455 -0.286348 -1.560464 O -3.566477 0.630042 -2.378416 N -4.880621 -0.836908 -1.281588 H -4.906609 -1.449146 -0.477208 C -6.080159 -0.328641 -1.927230 H -6.873358 -0.311128 -1.204982 H -5.936918 0.676653 -2.245821 H -6.302639 -1.038117 -2.744494 NMA-30water-NPT-pos-1_02899 FINAL SINGLE POINT ENERGY -248.230125749701 Magnitude (Debye) : 3.74378 C -2.317619 -0.753011 -1.052658 H -2.027377 -1.662402 -1.639449 H -2.344306 -0.973861 0.003345 H -1.646248 0.076710 -1.208000 C -3.663424 -0.285656 -1.560108 O -3.568351 0.633066 -2.370598 N -4.883779 -0.838188 -1.280033 H -4.906001 -1.448598 -0.465745 C -6.080291 -0.332189 -1.930334 H -6.890696 -0.300522 -1.216495 H -5.927776 0.669266 -2.264839 H -6.283997 -1.029803 -2.762928 NMA-30water-NPT-pos-1_02900 FINAL SINGLE POINT ENERGY -248.228720214902 Magnitude (Debye) : 3.71269 C -2.316025 -0.754207 -1.055462 H -2.026999 -1.692796 -1.636398 H -2.324556 -0.958762 -0.010282 H -1.641206 0.088137 -1.202114 C -3.663871 -0.285457 -1.559750 O -3.570605 0.636590 -2.363486 N -4.885387 -0.839273 -1.278123 H -4.909382 -1.447398 -0.458447 C -6.080345 -0.336809 -1.933261 H -6.911246 -0.292523 -1.226338 H -5.916072 0.665242 -2.286656 H -6.267812 -1.015461 -2.776403 NMA-30water-NPT-pos-1_02901 FINAL SINGLE POINT ENERGY -248.227791264003 Magnitude (Debye) : 3.69371 C -2.314896 -0.756406 -1.058696 H -2.028308 -1.709519 -1.625707 H -2.305591 -0.947671 -0.017277 H -1.634603 0.095595 -1.199594 C -3.664780 -0.285849 -1.559260 O -3.573220 0.640652 -2.357132 N -4.885441 -0.840212 -1.275783 H -4.916595 -1.444825 -0.456279 C -6.080382 -0.342099 -1.935924 H -6.931711 -0.287488 -1.236871 H -5.902425 0.662489 -2.309386 H -6.254871 -0.997259 -2.785587 NMA-30water-NPT-pos-1_02902 FINAL SINGLE POINT ENERGY -248.228011503471 Magnitude (Debye) : 3.68806 C -2.314049 -0.759444 -1.062505 H -2.031283 -1.711120 -1.607565 H -2.288235 -0.941226 -0.015099 H -1.628146 0.096578 -1.201185 C -3.666106 -0.286881 -1.558540 O -3.576171 0.645258 -2.351555 N -4.884012 -0.840984 -1.273061 H -4.927252 -1.441315 -0.458673 C -6.080411 -0.347530 -1.938198 H -6.948914 -0.285611 -1.250031 H -5.887792 0.658334 -2.330744 H -6.245925 -0.978401 -2.792466 NMA-30water-NPT-pos-1_02903 FINAL SINGLE POINT ENERGY -248.228799262378 Magnitude (Debye) : 3.69816 C -2.313422 -0.763053 -1.066599 H -2.035136 -1.699678 -1.584030 H -2.273263 -0.939074 -0.005061 H -1.622953 0.089753 -1.207335 C -3.667783 -0.288536 -1.557536 O -3.579442 0.650373 -2.346742 N -4.881238 -0.841507 -1.270114 H -4.940804 -1.438320 -0.463706 C -6.080378 -0.352606 -1.939978 H -6.960648 -0.286899 -1.266729 H -5.873230 0.650717 -2.348601 H -6.241516 -0.962404 -2.799622 NMA-30water-NPT-pos-1_02904 FINAL SINGLE POINT ENERGY -248.228958162446 Magnitude (Debye) : 3.72667 C -2.313089 -0.766842 -1.070332 H -2.038306 -1.680933 -1.558901 H -2.261472 -0.940119 0.008530 H -1.619320 0.075240 -1.218193 C -3.669728 -0.290717 -1.556255 O -3.583029 0.655914 -2.342648 N -4.877329 -0.841692 -1.267150 H -4.956596 -1.437757 -0.468848 C -6.080169 -0.356995 -1.941263 H -6.966149 -0.291162 -1.286618 H -5.859671 0.638923 -2.361424 H -6.241762 -0.952123 -2.809025 NMA-30water-NPT-pos-1_02905 FINAL SINGLE POINT ENERGY -248.227933085996 Magnitude (Debye) : 3.77523 C -2.313256 -0.770299 -1.072908 H -2.038574 -1.663833 -1.537305 H -2.253603 -0.942982 0.020573 H -1.616683 0.054622 -1.233657 C -3.671835 -0.293247 -1.554770 O -3.586944 0.661747 -2.339193 N -4.872555 -0.841500 -1.264340 H -4.973853 -1.441126 -0.472142 C -6.079619 -0.360620 -1.942227 H -6.966237 -0.298031 -1.308127 H -5.847767 0.623795 -2.368543 H -6.246195 -0.948920 -2.820880 NMA-30water-NPT-pos-1_02906 FINAL SINGLE POINT ENERGY -248.226823049361 Magnitude (Debye) : 3.84178 C -2.314211 -0.772945 -1.073643 H -2.033771 -1.657924 -1.524222 H -2.250177 -0.946386 0.027054 H -1.613748 0.030658 -1.253456 C -3.673966 -0.295878 -1.553214 O -3.591202 0.667699 -2.336268 N -4.867241 -0.841002 -1.261733 H -4.991580 -1.448698 -0.473267 C -6.078534 -0.363662 -1.943204 H -6.963132 -0.307013 -1.328723 H -5.837796 0.607569 -2.370235 H -6.253736 -0.952465 -2.833340 NMA-30water-NPT-pos-1_02907 FINAL SINGLE POINT ENERGY -248.226856579222 Magnitude (Debye) : 3.91847 C -2.316154 -0.774684 -1.072250 H -2.023280 -1.668132 -1.521887 H -2.251359 -0.949381 0.026010 H -1.608908 0.006559 -1.277205 C -3.675949 -0.298326 -1.551759 O -3.595815 0.673568 -2.333744 N -4.861740 -0.840379 -1.259241 H -5.008488 -1.459335 -0.473679 C -6.076710 -0.366469 -1.944592 H -6.959803 -0.317573 -1.345461 H -5.829682 0.593385 -2.367611 H -6.262874 -0.961241 -2.843333 NMA-30water-NPT-pos-1_02908 FINAL SINGLE POINT ENERGY -248.227348898341 Magnitude (Debye) : 3.99286 C -2.319052 -0.775987 -1.068988 H -2.009113 -1.691349 -1.528290 H -2.256899 -0.951451 0.017843 H -1.600998 -0.015085 -1.304324 C -3.677583 -0.300300 -1.550589 O -3.600775 0.679157 -2.331481 N -4.856408 -0.839869 -1.256708 H -5.023101 -1.471096 -0.475721 C -6.073994 -0.369433 -1.946695 H -6.958791 -0.329227 -1.355845 H -5.823160 0.584440 -2.362244 H -6.271945 -0.973314 -2.847847 NMA-30water-NPT-pos-1_02909 FINAL SINGLE POINT ENERGY -248.227117804358 Magnitude (Debye) : 4.05224 C -2.322634 -0.777583 -1.064561 H -1.995068 -1.719184 -1.538708 H -2.266150 -0.952537 0.005299 H -1.590117 -0.033271 -1.333795 C -3.678670 -0.301553 -1.549869 O -3.606059 0.684295 -2.329353 N -4.851561 -0.839682 -1.253996 H -5.034038 -1.482160 -0.481381 C -6.070364 -0.372842 -1.949626 H -6.960935 -0.341581 -1.358699 H -5.818074 0.582900 -2.355606 H -6.279420 -0.986979 -2.844953 NMA-30water-NPT-pos-1_02910 FINAL SINGLE POINT ENERGY -248.226116360917 Magnitude (Debye) : 4.08840 C -2.326508 -0.780024 -1.059886 H -1.984987 -1.743159 -1.548314 H -2.278165 -0.952960 -0.006966 H -1.577905 -0.048742 -1.363942 C -3.679043 -0.301904 -1.549714 O -3.611624 0.688857 -2.327256 N -4.847435 -0.839938 -1.251061 H -5.040308 -1.491560 -0.491420 C -6.065940 -0.376783 -1.953275 H -6.964822 -0.354288 -1.354533 H -5.814645 0.588939 -2.348558 H -6.284135 -1.001152 -2.834338 NMA-30water-NPT-pos-1_02911 FINAL SINGLE POINT ENERGY -248.225121169867 Magnitude (Debye) : 4.10007 C -2.330284 -0.783536 -1.055873 H -1.981689 -1.757570 -1.553591 H -2.291885 -0.953190 -0.013654 H -1.566956 -0.063231 -1.392515 C -3.678596 -0.301266 -1.550172 O -3.617416 0.692769 -2.325120 N -4.844152 -0.840633 -1.247981 H -5.041489 -1.499562 -0.505059 C -6.060932 -0.381114 -1.957344 H -6.967444 -0.366985 -1.345155 H -5.813521 0.600540 -2.341209 H -6.285457 -1.015584 -2.817422 NMA-30water-NPT-pos-1_02912 FINAL SINGLE POINT ENERGY -248.225123182224 Magnitude (Debye) : 4.09235 C -2.333670 -0.788097 -1.053190 H -1.986705 -1.760047 -1.552643 H -2.306359 -0.953467 -0.011040 H -1.559807 -0.078403 -1.417091 C -3.677312 -0.299644 -1.551223 O -3.623371 0.696012 -2.322915 N -4.841720 -0.841639 -1.244942 H -5.037747 -1.507658 -0.520194 C -6.055555 -0.385526 -1.961421 H -6.965522 -0.379274 -1.332871 H -5.815532 0.614203 -2.333220 H -6.283347 -1.030869 -2.797106 NMA-30water-NPT-pos-1_02913 FINAL SINGLE POINT ENERGY -248.226435931567 Magnitude (Debye) : 4.07355 C -2.336529 -0.793543 -1.052056 H -2.000292 -1.751423 -1.545165 H -2.320892 -0.953471 0.000939 H -1.558092 -0.095104 -1.435576 C -3.675268 -0.297124 -1.552789 O -3.629428 0.698612 -2.320646 N -4.840047 -0.842749 -1.242185 H -5.029670 -1.518061 -0.534127 C -6.049979 -0.389659 -1.965049 H -6.956663 -0.390768 -1.319756 H -5.821331 0.626161 -2.324274 H -6.278278 -1.048167 -2.777095 NMA-30water-NPT-pos-1_02914 FINAL SINGLE POINT ENERGY -248.228340376966 Magnitude (Debye) : 4.05086 C -2.338920 -0.799600 -1.052193 H -2.021443 -1.735683 -1.532456 H -2.335025 -0.952365 0.018492 H -1.562092 -0.113067 -1.446601 C -3.672628 -0.293848 -1.554758 O -3.635532 0.700625 -2.318346 N -4.838982 -0.843759 -1.239916 H -5.017942 -1.532681 -0.544740 C -6.044321 -0.393240 -1.967834 H -6.939991 -0.401164 -1.307214 H -5.831117 0.633455 -2.314443 H -6.270960 -1.068512 -2.760784 NMA-30water-NPT-pos-1_02915 FINAL SINGLE POINT ENERGY -248.229609565204 Magnitude (Debye) : 4.02728 C -2.341106 -0.805851 -1.052958 H -2.047932 -1.719907 -1.517436 H -2.348436 -0.949202 0.035918 H -1.570624 -0.130949 -1.449760 C -3.669615 -0.289991 -1.557001 O -3.641637 0.702128 -2.316065 N -4.838351 -0.844561 -1.238214 H -5.003024 -1.551944 -0.551633 C -6.038657 -0.396205 -1.969542 H -6.916316 -0.410315 -1.295777 H -5.844512 0.634613 -2.304323 H -6.261974 -1.091929 -2.750069 NMA-30water-NPT-pos-1_02916 FINAL SINGLE POINT ENERGY -248.229981735679 Magnitude (Debye) : 4.00161 C -2.343506 -0.811748 -1.053573 H -2.076725 -1.713255 -1.504164 H -2.360884 -0.943348 0.047996 H -1.581219 -0.146638 -1.445657 C -3.666472 -0.285739 -1.559383 O -3.647693 0.703211 -2.313861 N -4.837962 -0.845185 -1.237005 H -4.985104 -1.574313 -0.556390 C -6.033024 -0.398753 -1.970140 H -6.887999 -0.418273 -1.285062 H -5.860582 0.629911 -2.295016 H -6.251559 -1.116895 -2.744784 NMA-30water-NPT-pos-1_02917 FINAL SINGLE POINT ENERGY -248.230620792736 Magnitude (Debye) : 3.97103 C -2.346551 -0.816831 -1.053394 H -2.105118 -1.723522 -1.496136 H -2.372222 -0.934704 0.051525 H -1.590650 -0.157850 -1.435722 C -3.663441 -0.281282 -1.561773 O -3.653653 0.703973 -2.311797 N -4.837603 -0.845755 -1.236114 H -4.964360 -1.596929 -0.561741 C -6.027426 -0.401311 -1.969763 H -6.858535 -0.425297 -1.273932 H -5.877995 0.621251 -2.287975 H -6.239710 -1.140660 -2.743149 NMA-30water-NPT-pos-1_02918 FINAL SINGLE POINT ENERGY -248.232208920227 Magnitude (Debye) : 3.93391 C -2.350500 -0.821062 -1.052194 H -2.132049 -1.752109 -1.493890 H -2.382432 -0.923739 0.045980 H -1.595868 -0.162990 -1.421757 C -3.660738 -0.276820 -1.564049 O -3.659465 0.704531 -2.309945 N -4.837030 -0.846409 -1.235362 H -4.941240 -1.616858 -0.570278 C -6.021855 -0.404402 -1.968611 H -6.831787 -0.431795 -1.260949 H -5.895267 0.611570 -2.284728 H -6.226460 -1.160191 -2.742825 NMA-30water-NPT-pos-1_02919 FINAL SINGLE POINT ENERGY -248.233634623133 Magnitude (Debye) : 3.89152 C -2.355354 -0.824888 -1.050268 H -2.158027 -1.792526 -1.494477 H -2.391649 -0.911387 0.033631 H -1.595130 -0.162020 -1.405341 C -3.658544 -0.272560 -1.566096 O -3.665078 0.705016 -2.308384 N -4.835983 -0.847217 -1.234637 H -4.916558 -1.632197 -0.583497 C -6.016335 -0.408486 -1.966846 H -6.810913 -0.438215 -1.245151 H -5.911063 0.603756 -2.286467 H -6.212115 -1.173158 -2.741881 NMA-30water-NPT-pos-1_02920 FINAL SINGLE POINT ENERGY -248.233768432608 Magnitude (Debye) : 3.84872 C -2.360917 -0.828880 -1.048255 H -2.183816 -1.834496 -1.493568 H -2.400173 -0.898834 0.019197 H -1.588698 -0.156785 -1.387435 C -3.656990 -0.268711 -1.567805 O -3.670439 0.705575 -2.307200 N -4.834204 -0.848149 -1.233919 H -4.891382 -1.642707 -0.601376 C -6.010961 -0.413801 -1.964518 H -6.797413 -0.444899 -1.226840 H -5.924423 0.599333 -2.293597 H -6.197337 -1.178541 -2.739368 NMA-30water-NPT-pos-1_02921 FINAL SINGLE POINT ENERGY -248.232842319368 Magnitude (Debye) : 3.81362 C -2.366893 -0.833410 -1.046869 H -2.209548 -1.868799 -1.487634 H -2.408442 -0.887240 0.008645 H -1.578611 -0.150507 -1.368439 C -3.656151 -0.265470 -1.569080 O -3.675492 0.706354 -2.306475 N -4.831470 -0.849065 -1.233280 H -4.866827 -1.649951 -0.622432 C -6.005911 -0.420290 -1.961549 H -6.790856 -0.452003 -1.207832 H -5.934808 0.597694 -2.305462 H -6.183093 -1.176864 -2.735520 NMA-30water-NPT-pos-1_02922 FINAL SINGLE POINT ENERGY -248.231958232942 Magnitude (Debye) : 3.79559 C -2.372988 -0.838572 -1.046613 H -2.234675 -1.889519 -1.474780 H -2.416955 -0.877472 0.006885 H -1.567717 -0.146760 -1.348566 C -3.656053 -0.262988 -1.569855 O -3.680182 0.707489 -2.306272 N -4.827624 -0.849755 -1.232845 H -4.843844 -1.656859 -0.644247 C -6.001406 -0.427631 -1.957776 H -6.789448 -0.459510 -1.190924 H -5.941990 0.596455 -2.320446 H -6.170534 -1.170087 -2.731670 NMA-30water-NPT-pos-1_02923 FINAL SINGLE POINT ENERGY -248.232066107244 Magnitude (Debye) : 3.80189 C -2.378976 -0.844245 -1.047551 H -2.258237 -1.894511 -1.454750 H -2.426164 -0.869989 0.015243 H -1.558634 -0.148503 -1.328180 C -3.656677 -0.261341 -1.570113 O -3.684460 0.709080 -2.306628 N -4.822611 -0.850022 -1.232728 H -4.823103 -1.666574 -0.664427 C -5.997658 -0.435365 -1.953026 H -6.790973 -0.467303 -1.178943 H -5.945911 0.592630 -2.336410 H -6.160804 -1.161150 -2.729856 NMA-30water-NPT-pos-1_02924 FINAL SINGLE POINT ENERGY -248.232983255157 Magnitude (Debye) : 3.83453 C -2.384748 -0.850135 -1.049255 H -2.279084 -1.885448 -1.428792 H -2.436387 -0.864921 0.030748 H -1.553057 -0.157509 -1.307944 C -3.657955 -0.260507 -1.569903 O -3.688285 0.711180 -2.307538 N -4.816483 -0.849804 -1.232949 H -4.804976 -1.680871 -0.681723 C -5.994824 -0.443061 -1.947200 H -6.793582 -0.475254 -1.173902 H -5.946598 0.583864 -2.351211 H -6.154789 -1.153120 -2.732032 NMA-30water-NPT-pos-1_02925 FINAL SINGLE POINT ENERGY -248.233448840283 Magnitude (Debye) : 3.88955 C -2.390318 -0.855763 -1.050956 H -2.296018 -1.867988 -1.399558 H -2.447810 -0.862212 0.047911 H -1.551420 -0.174121 -1.288800 C -3.659768 -0.260351 -1.569349 O -3.691620 0.713776 -2.308951 N -4.809391 -0.849244 -1.233396 H -4.789618 -1.699089 -0.696584 C -5.992971 -0.450459 -1.940356 H -6.796255 -0.483272 -1.176512 H -5.944127 0.569194 -2.363126 H -6.152864 -1.148158 -2.739039 NMA-30water-NPT-pos-1_02926 FINAL SINGLE POINT ENERGY -248.232592295999 Magnitude (Debye) : 3.95896 C -2.395815 -0.860479 -1.051793 H -2.307931 -1.851474 -1.370805 H -2.460511 -0.861695 0.061319 H -1.552789 -0.197227 -1.271887 C -3.661931 -0.260639 -1.568645 O -3.694438 0.716796 -2.310779 N -4.801583 -0.848668 -1.233865 H -4.777045 -1.718479 -0.710663 C -5.992075 -0.457540 -1.932758 H -6.798993 -0.491329 -1.186018 H -5.938633 0.549303 -2.371127 H -6.154759 -1.146877 -2.749908 NMA-30water-NPT-pos-1_02927 FINAL SINGLE POINT ENERGY -248.231374155296 Magnitude (Debye) : 4.03325 C -2.401456 -0.863639 -1.051040 H -2.314045 -1.846496 -1.346362 H -2.474482 -0.863097 0.067372 H -1.554960 -0.224444 -1.258415 C -3.664205 -0.261067 -1.568041 O -3.696724 0.720115 -2.312908 N -4.793393 -0.848477 -1.234136 H -4.767152 -1.735636 -0.725740 C -5.992024 -0.464506 -1.924839 H -6.802797 -0.499461 -1.200338 H -5.930318 0.526398 -2.374990 H -6.159645 -1.148501 -2.762038 NMA-30water-NPT-pos-1_02928 FINAL SINGLE POINT ENERGY -248.231355754919 Magnitude (Debye) : 4.10236 C -2.407469 -0.865014 -1.048317 H -2.314300 -1.859286 -1.328346 H -2.489630 -0.866051 0.064969 H -1.554924 -0.252650 -1.249499 C -3.666310 -0.261306 -1.567815 O -3.698473 0.723586 -2.315219 N -4.785222 -0.849027 -1.234046 H -4.759672 -1.747988 -0.742815 C -5.992638 -0.471679 -1.917101 H -6.809352 -0.507730 -1.216502 H -5.919462 0.503741 -2.375227 H -6.166374 -1.151640 -2.772154 NMA-30water-NPT-pos-1_02929 FINAL SINGLE POINT ENERGY -248.232123514202 Magnitude (Debye) : 4.15641 C -2.413983 -0.865089 -1.043698 H -2.309638 -1.887134 -1.316103 H -2.505801 -0.870138 0.055575 H -1.549900 -0.278941 -1.245917 C -3.667959 -0.261059 -1.568234 O -3.699685 0.727066 -2.317602 N -4.777502 -0.850548 -1.233522 H -4.754164 -1.754748 -0.761694 C -5.993709 -0.479378 -1.909985 H -6.820320 -0.516168 -1.231444 H -5.906440 0.484817 -2.372778 H -6.173757 -1.155068 -2.777398 NMA-30water-NPT-pos-1_02930 FINAL SINGLE POINT ENERGY -248.232218699511 Magnitude (Debye) : 4.18871 C -2.420912 -0.864787 -1.037640 H -2.301821 -1.920591 -1.307219 H -2.522817 -0.874922 0.042967 H -1.538787 -0.301700 -1.247786 C -3.668896 -0.260107 -1.569515 O -3.700365 0.730436 -2.319966 N -4.770642 -0.853095 -1.232587 H -4.750024 -1.757239 -0.781016 C -5.995073 -0.487796 -1.903775 H -6.836354 -0.524698 -1.242944 H -5.891788 0.472233 -2.368498 H -6.180776 -1.158185 -2.776069 NMA-30water-NPT-pos-1_02931 FINAL SINGLE POINT ENERGY -248.231227828347 Magnitude (Debye) : 4.19896 C -2.427928 -0.864936 -1.030803 H -2.292899 -1.949432 -1.299224 H -2.540504 -0.879978 0.032476 H -1.523096 -0.321044 -1.254341 C -3.668933 -0.258341 -1.571790 O -3.700517 0.733619 -2.322248 N -4.764979 -0.856551 -1.231343 H -4.746539 -1.758599 -0.798617 C -5.996662 -0.496925 -1.898564 H -6.856367 -0.533080 -1.250237 H -5.876294 0.466758 -2.362661 H -6.186715 -1.161173 -2.767956 NMA-30water-NPT-pos-1_02932 FINAL SINGLE POINT ENERGY -248.230003346741 Magnitude (Debye) : 4.19267 C -2.434546 -0.866015 -1.023863 H -2.284792 -1.966388 -1.290451 H -2.558654 -0.884894 0.029376 H -1.506480 -0.338289 -1.263996 C -3.667986 -0.255773 -1.575095 O -3.700152 0.736583 -2.324417 N -4.760751 -0.860689 -1.229930 H -4.742970 -1.762649 -0.812242 C -5.998509 -0.506537 -1.894274 H -6.877632 -0.540943 -1.253903 H -5.861049 0.467072 -2.354831 H -6.191237 -1.164966 -2.754364 NMA-30water-NPT-pos-1_02933 FINAL SINGLE POINT ENERGY -248.229636480268 Magnitude (Debye) : 4.17700 C -2.440286 -0.868169 -1.017291 H -2.279065 -1.968054 -1.280150 H -2.576863 -0.889228 0.036583 H -1.493205 -0.354912 -1.274705 C -3.666082 -0.252537 -1.579365 O -3.699285 0.739333 -2.326465 N -4.758071 -0.865298 -1.228467 H -4.738647 -1.772048 -0.820458 C -6.000687 -0.516248 -1.890706 H -6.896682 -0.547892 -1.255174 H -5.847365 0.470382 -2.344202 H -6.194385 -1.171068 -2.737868 NMA-30water-NPT-pos-1_02934 FINAL SINGLE POINT ENERGY -248.230362536114 Magnitude (Debye) : 4.15593 C -2.444817 -0.871292 -1.011196 H -2.276808 -1.954789 -1.268401 H -2.594362 -0.892474 0.053066 H -1.486646 -0.371766 -1.284405 C -3.663341 -0.248870 -1.584444 O -3.697935 0.741895 -2.328401 N -4.756927 -0.870296 -1.226996 H -4.733041 -1.786682 -0.823301 C -6.003237 -0.525638 -1.887598 H -6.910388 -0.553630 -1.255199 H -5.836561 0.473493 -2.330126 H -6.196479 -1.181155 -2.721696 NMA-30water-NPT-pos-1_02935 FINAL SINGLE POINT ENERGY -248.231322883375 Magnitude (Debye) : 4.12883 C -2.448037 -0.875051 -1.005346 H -2.278526 -1.930646 -1.256081 H -2.610046 -0.894075 0.074394 H -1.488403 -0.388734 -1.291394 C -3.659953 -0.245077 -1.590104 O -3.696114 0.744302 -2.330246 N -4.757190 -0.875741 -1.225487 H -4.725845 -1.803641 -0.822142 C -6.006131 -0.534373 -1.884710 H -6.916757 -0.558049 -1.254572 H -5.829740 0.473765 -2.312542 H -6.197915 -1.196421 -2.708746 NMA-30water-NPT-pos-1_02936 FINAL SINGLE POINT ENERGY -248.231531540266 Magnitude (Debye) : 4.09315 C -2.450093 -0.878889 -0.999317 H -2.284038 -1.903309 -1.244831 H -2.622739 -0.893537 0.094918 H -1.497979 -0.404726 -1.294592 C -3.656154 -0.241500 -1.596076 O -3.693842 0.746578 -2.332032 N -4.758641 -0.881738 -1.223887 H -4.717035 -1.818781 -0.818910 C -6.009281 -0.542315 -1.881908 H -6.915318 -0.561277 -1.253158 H -5.827620 0.469744 -2.292166 H -6.198942 -1.216860 -2.700535 NMA-30water-NPT-pos-1_02937 FINAL SINGLE POINT ENERGY -248.231116844999 Magnitude (Debye) : 4.04818 C -2.451339 -0.882090 -0.992672 H -2.292549 -1.883027 -1.236816 H -2.631506 -0.890538 0.109882 H -1.512850 -0.417872 -1.293686 C -3.652211 -0.238486 -1.602074 O -3.691145 0.748737 -2.333803 N -4.761009 -0.888323 -1.222175 H -4.706857 -1.828590 -0.815252 C -6.012564 -0.549571 -1.879209 H -6.907172 -0.563678 -1.250108 H -5.830446 0.461451 -2.270471 H -6.199562 -1.240921 -2.696703 NMA-30water-NPT-pos-1_02938 FINAL SINGLE POINT ENERGY -248.231426169318 Magnitude (Debye) : 3.99686 C -2.452240 -0.884039 -0.985110 H -2.303148 -1.878944 -1.233884 H -2.635862 -0.885007 0.116602 H -1.528954 -0.425924 -1.289127 C -3.648397 -0.236361 -1.607818 O -3.688056 0.750783 -2.335607 N -4.764001 -0.895392 -1.220399 H -4.695748 -1.831422 -0.812023 C -6.015838 -0.556467 -1.876744 H -6.894734 -0.565818 -1.244024 H -5.837966 0.450370 -2.249513 H -6.199631 -1.265861 -2.695411 NMA-30water-NPT-pos-1_02939 FINAL SINGLE POINT ENERGY -248.233030759956 Magnitude (Debye) : 3.94500 C -2.453199 -0.884626 -0.976614 H -2.315532 -1.893607 -1.236260 H -2.635874 -0.877146 0.114921 H -1.541787 -0.426926 -1.281888 C -3.644980 -0.235402 -1.613044 O -3.684614 0.752710 -2.337490 N -4.767315 -0.902681 -1.218685 H -4.684197 -1.827985 -0.809099 C -6.018954 -0.563446 -1.874670 H -6.881087 -0.568395 -1.233333 H -5.849516 0.439066 -2.231598 H -6.199060 -1.288604 -2.694302 NMA-30water-NPT-pos-1_02940 FINAL SINGLE POINT ENERGY -248.234612329563 Magnitude (Debye) : 3.90033 C -2.454412 -0.884345 -0.967543 H -2.330052 -1.921033 -1.242000 H -2.632187 -0.867388 0.107279 H -1.548029 -0.420033 -1.272970 C -3.642196 -0.235822 -1.617529 O -3.680851 0.754495 -2.339477 N -4.770666 -0.909791 -1.217227 H -4.672619 -1.821136 -0.805451 C -6.021801 -0.570935 -1.873078 H -6.868986 -0.572135 -1.216912 H -5.864226 0.430312 -2.218818 H -6.197983 -1.306603 -2.691404 NMA-30water-NPT-pos-1_02941 FINAL SINGLE POINT ENERGY -248.234985640714 Magnitude (Debye) : 3.87223 C -2.455825 -0.883910 -0.958562 H -2.346950 -1.950867 -1.247955 H -2.625946 -0.856283 0.098385 H -1.546986 -0.406099 -1.262876 C -3.640237 -0.237745 -1.621094 O -3.676803 0.756095 -2.341572 N -4.773789 -0.916266 -1.216255 H -4.661313 -1.814883 -0.799543 C -6.024357 -0.579197 -1.871928 H -6.859838 -0.577686 -1.194796 H -5.881300 0.425871 -2.212515 H -6.196826 -1.318427 -2.685695 NMA-30water-NPT-pos-1_02942 FINAL SINGLE POINT ENERGY -248.234464422364 Magnitude (Debye) : 3.86968 C -2.457188 -0.883845 -0.950459 H -2.365817 -1.973606 -1.251127 H -2.618554 -0.844353 0.094038 H -1.540757 -0.387574 -1.251457 C -3.639241 -0.241199 -1.623617 O -3.672504 0.757438 -2.343747 N -4.776450 -0.921721 -1.215972 H -4.650574 -1.812587 -0.790109 C -6.026704 -0.588240 -1.871035 H -6.853283 -0.585533 -1.168530 H -5.900196 0.425523 -2.212925 H -6.196277 -1.324042 -2.677343 NMA-30water-NPT-pos-1_02943 FINAL SINGLE POINT ENERGY -248.233991646317 Magnitude (Debye) : 3.89763 C -2.458188 -0.884352 -0.943866 H -2.385617 -1.983105 -1.249424 H -2.611248 -0.832021 0.098804 H -1.533020 -0.367738 -1.238223 C -3.639281 -0.246103 -1.625035 O -3.667980 0.758421 -2.345939 N -4.778425 -0.925979 -1.216489 H -4.640910 -1.815132 -0.776999 C -6.028986 -0.597802 -1.870095 H -6.847658 -0.595951 -1.140859 H -5.920588 0.427023 -2.219176 H -6.197202 -1.324830 -2.667692 NMA-30water-NPT-pos-1_02944 FINAL SINGLE POINT ENERGY -248.233933779637 Magnitude (Debye) : 3.95459 C -2.458592 -0.885340 -0.938996 H -2.404964 -1.977105 -1.241903 H -2.604717 -0.819679 0.113498 H -1.527433 -0.349765 -1.222819 C -3.640366 -0.252276 -1.625349 O -3.663252 0.758912 -2.348061 N -4.779500 -0.929103 -1.217796 H -4.633162 -1.820466 -0.761475 C -6.031350 -0.607457 -1.868747 H -6.840966 -0.609008 -1.114911 H -5.942185 0.427058 -2.229652 H -6.200516 -1.323300 -2.658982 NMA-30water-NPT-pos-1_02945 FINAL SINGLE POINT ENERGY -248.233923889272 Magnitude (Debye) : 4.03364 C -2.458319 -0.886479 -0.935573 H -2.422359 -1.957247 -1.228826 H -2.599081 -0.807814 0.134595 H -1.526520 -0.336052 -1.205330 C -3.642448 -0.259441 -1.624623 O -3.658342 0.758749 -2.350004 N -4.779505 -0.931315 -1.219797 H -4.628344 -1.824878 -0.745652 C -6.033903 -0.616762 -1.866668 H -6.831765 -0.624587 -1.093352 H -5.964586 0.422526 -2.242483 H -6.207005 -1.322418 -2.653664 NMA-30water-NPT-pos-1_02946 FINAL SINGLE POINT ENERGY -248.233372204251 Magnitude (Debye) : 4.12573 C -2.457451 -0.887215 -0.932978 H -2.436383 -1.929166 -1.211673 H -2.594212 -0.797003 0.156178 H -1.531164 -0.327854 -1.186388 C -3.645431 -0.267251 -1.622978 O -3.653281 0.757760 -2.351663 N -4.778353 -0.932866 -1.222384 H -4.627315 -1.824868 -0.731578 C -6.036707 -0.625420 -1.863677 H -6.819675 -0.642427 -1.077779 H -5.987249 0.411500 -2.255962 H -6.217078 -1.324591 -2.653346 NMA-30water-NPT-pos-1_02947 FINAL SINGLE POINT ENERGY -248.232078935446 Magnitude (Debye) : 4.22264 C -2.456201 -0.886818 -0.930482 H -2.445873 -1.902165 -1.192967 H -2.590054 -0.787781 0.172606 H -1.540473 -0.325139 -1.167132 C -3.649165 -0.275319 -1.620584 O -3.648114 0.755777 -2.352944 N -4.776074 -0.933948 -1.225488 H -4.630507 -1.818486 -0.720503 C -6.039785 -0.633381 -1.859820 H -6.805534 -0.662185 -1.068420 H -6.009557 0.393700 -2.268822 H -6.230539 -1.330769 -2.657859 NMA-30water-NPT-pos-1_02948 FINAL SINGLE POINT ENERGY -248.230848650855 Magnitude (Debye) : 4.31847 C -2.454879 -0.884569 -0.927448 H -2.450078 -1.886933 -1.175562 H -2.586768 -0.780492 0.180252 H -1.551880 -0.326584 -1.149103 C -3.653448 -0.283252 -1.617637 O -3.642897 0.752656 -2.353780 N -4.772820 -0.934653 -1.229105 H -4.637807 -1.805909 -0.712507 C -6.043111 -0.640856 -1.855377 H -6.791281 -0.683495 -1.064090 H -6.030912 0.370547 -2.280384 H -6.246530 -1.340290 -2.665094 NMA-30water-NPT-pos-1_02949 FINAL SINGLE POINT ENERGY -248.230662748918 Magnitude (Debye) : 4.40921 C -2.453854 -0.880171 -0.923509 H -2.448680 -1.890233 -1.161232 H -2.584721 -0.775218 0.178174 H -1.561580 -0.329873 -1.134053 C -3.658016 -0.290689 -1.614339 O -3.637693 0.748297 -2.354134 N -4.768859 -0.934970 -1.233297 H -4.648573 -1.789413 -0.706422 C -6.046622 -0.648234 -1.850767 H -6.779566 -0.706013 -1.062482 H -6.050837 0.344878 -2.290577 H -6.263710 -1.351534 -2.671823 NMA-30water-NPT-pos-1_02950 FINAL SINGLE POINT ENERGY -248.230941032213 Magnitude (Debye) : 4.49172 C -2.453470 -0.874081 -0.918682 H -2.441706 -1.910131 -1.149651 H -2.584434 -0.771770 0.168193 H -1.565586 -0.332409 -1.123633 C -3.662552 -0.297323 -1.610886 O -3.632563 0.742653 -2.354001 N -4.764546 -0.934829 -1.238167 H -4.661806 -1.772687 -0.700143 C -6.050230 -0.655950 -1.846412 H -6.773030 -0.729427 -1.060876 H -6.069056 0.320288 -2.299786 H -6.280578 -1.362854 -2.674871 NMA-30water-NPT-pos-1_02951 FINAL SINGLE POINT ENERGY -248.230556352659 Magnitude (Debye) : 4.56357 C -2.453910 -0.867286 -0.913331 H -2.429519 -1.937545 -1.139036 H -2.586485 -0.769691 0.154615 H -1.561421 -0.332410 -1.118948 C -3.666690 -0.302919 -1.607452 O -3.627564 0.735738 -2.353412 N -4.760284 -0.934191 -1.243796 H -4.676410 -1.759380 -0.691461 C -6.053878 -0.664356 -1.842612 H -6.773342 -0.753374 -1.057184 H -6.085511 0.300102 -2.308471 H -6.295769 -1.373237 -2.672019 NMA-30water-NPT-pos-1_02952 FINAL SINGLE POINT ENERGY -248.229582430075 Magnitude (Debye) : 4.62258 C -2.455069 -0.860751 -0.908018 H -2.412882 -1.962003 -1.127577 H -2.591376 -0.768299 0.143345 H -1.549600 -0.329766 -1.120145 C -3.670040 -0.307317 -1.604179 O -3.622732 0.727627 -2.352421 N -4.756472 -0.933161 -1.250154 H -4.691423 -1.751270 -0.679259 C -6.057576 -0.673620 -1.839475 H -6.780412 -0.777298 -1.050852 H -6.100302 0.286256 -2.316665 H -6.308256 -1.382576 -2.662463 NMA-30water-NPT-pos-1_02953 FINAL SINGLE POINT ENERGY -248.228693103610 Magnitude (Debye) : 4.66546 C -2.456563 -0.855094 -0.903289 H -2.392905 -1.975623 -1.114231 H -2.599323 -0.766819 0.139978 H -1.533625 -0.325921 -1.126320 C -3.672220 -0.310433 -1.601164 O -3.618081 0.718450 -2.351102 N -4.753471 -0.932042 -1.257045 H -4.706067 -1.747304 -0.664305 C -6.061415 -0.683683 -1.836919 H -6.792351 -0.800369 -1.042990 H -6.113581 0.278645 -2.323657 H -6.317475 -1.391695 -2.646916 NMA-30water-NPT-pos-1_02954 FINAL SINGLE POINT ENERGY -248.228518587975 Magnitude (Debye) : 4.68736 C -2.457905 -0.850559 -0.899442 H -2.370895 -1.974276 -1.098811 H -2.609991 -0.764593 0.147200 H -1.518433 -0.322901 -1.135826 C -3.672915 -0.312267 -1.598457 O -3.613608 0.708388 -2.349558 N -4.751590 -0.931264 -1.264151 H -4.719632 -1.744370 -0.648896 C -6.065525 -0.694282 -1.834745 H -6.806222 -0.821572 -1.035649 H -6.125484 0.275339 -2.328125 H -6.323378 -1.402196 -2.627462 NMA-30water-NPT-pos-1_02955 FINAL SINGLE POINT ENERGY -248.229242532090 Magnitude (Debye) : 4.68326 C -2.458685 -0.847103 -0.896379 H -2.348171 -1.957570 -1.081841 H -2.622358 -0.761218 0.163269 H -1.508548 -0.322271 -1.146754 C -3.671938 -0.312918 -1.596055 O -3.609304 0.697663 -2.347923 N -4.751060 -0.931237 -1.271123 H -4.731408 -1.739070 -0.635693 C -6.070028 -0.705045 -1.832713 H -6.819067 -0.839908 -1.030812 H -6.136129 0.273489 -2.328643 H -6.326377 -1.416110 -2.607108 NMA-30water-NPT-pos-1_02956 FINAL SINGLE POINT ENERGY -248.230574973226 Magnitude (Debye) : 4.65019 C -2.458682 -0.844453 -0.893672 H -2.325858 -1.928776 -1.064393 H -2.634886 -0.756506 0.183042 H -1.506856 -0.324540 -1.157365 C -3.669269 -0.312590 -1.593897 O -3.605156 0.686524 -2.346360 N -4.752005 -0.932233 -1.277683 H -4.740740 -1.729227 -0.626575 C -6.074999 -0.715610 -1.830626 H -6.828692 -0.854621 -1.029649 H -6.145656 0.270352 -2.324248 H -6.327130 -1.435256 -2.588961 NMA-30water-NPT-pos-1_02957 FINAL SINGLE POINT ENERGY -248.231851095692 Magnitude (Debye) : 4.58953 C -2.457895 -0.842132 -0.890761 H -2.304660 -1.894778 -1.047961 H -2.645931 -0.750370 0.200558 H -1.514078 -0.328965 -1.166388 C -3.665067 -0.311593 -1.591870 O -3.601147 0.675243 -2.345065 N -4.754420 -0.934331 -1.283677 H -4.747129 -1.714638 -0.621960 C -6.080462 -0.725743 -1.828409 H -6.834083 -0.865346 -1.032172 H -6.154273 0.264037 -2.314809 H -6.326215 -1.460391 -2.575196 NMA-30water-NPT-pos-1_02958 FINAL SINGLE POINT ENERGY -248.232474653653 Magnitude (Debye) : 4.50782 C -2.456536 -0.839531 -0.887131 H -2.284698 -1.865226 -1.034219 H -2.654120 -0.742738 0.211190 H -1.528666 -0.333612 -1.173215 C -3.659657 -0.310326 -1.589820 O -3.597263 0.664107 -2.344248 N -4.758168 -0.937409 -1.289090 H -4.750321 -1.697179 -0.620587 C -6.086390 -0.735424 -1.826155 H -6.835520 -0.872196 -1.037200 H -6.162276 0.253928 -2.301164 H -6.323894 -1.490560 -2.566308 NMA-30water-NPT-pos-1_02959 FINAL SINGLE POINT ENERGY -248.232818000569 Magnitude (Debye) : 4.41682 C -2.454969 -0.836125 -0.882427 H -2.265710 -1.849552 -1.024557 H -2.658564 -0.733542 0.212695 H -1.547077 -0.335654 -1.177979 C -3.653486 -0.309237 -1.587578 O -3.593486 0.653407 -2.344127 N -4.763006 -0.941190 -1.294026 H -4.750322 -1.680312 -0.619779 C -6.092715 -0.744851 -1.824108 H -6.834441 -0.875755 -1.042569 H -6.170044 0.240787 -2.285045 H -6.320157 -1.523156 -2.561174 NMA-30water-NPT-pos-1_02960 FINAL SINGLE POINT ENERGY -248.233478347788 Magnitude (Debye) : 4.33048 C -2.453559 -0.831828 -0.876533 H -2.247816 -1.852002 -1.019447 H -2.658940 -0.722743 0.205537 H -1.564612 -0.332008 -1.181430 C -3.647062 -0.308777 -1.584989 O -3.589793 0.643413 -2.344896 N -4.768608 -0.945345 -1.298630 H -4.747356 -1.667860 -0.616409 C -6.099312 -0.754365 -1.822559 H -6.832991 -0.876965 -1.045600 H -6.177987 0.226549 -2.268817 H -6.314976 -1.554727 -2.557807 NMA-30water-NPT-pos-1_02961 FINAL SINGLE POINT ENERGY -248.234133227691 Magnitude (Debye) : 4.26022 C -2.452475 -0.827137 -0.869631 H -2.232156 -1.868916 -1.018176 H -2.655509 -0.710318 0.192861 H -1.577029 -0.320366 -1.184492 C -3.640894 -0.309336 -1.581939 O -3.586143 0.634349 -2.346695 N -4.774598 -0.949625 -1.302968 H -4.741826 -1.662211 -0.608510 C -6.106018 -0.764334 -1.821741 H -6.833238 -0.876905 -1.043900 H -6.186463 0.213693 -2.255008 H -6.308560 -1.581994 -2.554267 NMA-30water-NPT-pos-1_02962 FINAL SINGLE POINT ENERGY -248.233960294164 Magnitude (Debye) : 4.21288 C -2.451577 -0.822815 -0.862187 H -2.220509 -1.891480 -1.019255 H -2.649037 -0.696214 0.180089 H -1.582430 -0.300274 -1.187577 C -3.635436 -0.311189 -1.578386 O -3.582484 0.626360 -2.349592 N -4.780571 -0.953961 -1.306934 H -4.734344 -1.663043 -0.596607 C -6.112696 -0.775024 -1.821731 H -6.836266 -0.876537 -1.036298 H -6.195691 0.204228 -2.245705 H -6.301476 -1.602665 -2.549293 NMA-30water-NPT-pos-1_02963 FINAL SINGLE POINT ENERGY -248.232991626377 Magnitude (Debye) : 4.19117 C -2.450466 -0.819467 -0.854845 H -2.214372 -1.910560 -1.021071 H -2.640562 -0.680340 0.173576 H -1.582078 -0.273550 -1.190163 C -3.631072 -0.314455 -1.574378 O -3.578769 0.619487 -2.353572 N -4.786136 -0.958450 -1.310265 H -4.725779 -1.667700 -0.583529 C -6.119290 -0.786493 -1.822431 H -6.841651 -0.876536 -1.023445 H -6.205690 0.198663 -2.242009 H -6.294636 -1.615879 -2.542614 NMA-30water-NPT-pos-1_02964 FINAL SINGLE POINT ENERGY -248.232055667994 Magnitude (Debye) : 4.19491 C -2.448667 -0.817346 -0.848169 H -2.214404 -1.919584 -1.022279 H -2.630919 -0.662747 0.178040 H -1.579420 -0.243645 -1.191015 C -3.628093 -0.319082 -1.570064 O -3.574967 0.613657 -2.358539 N -4.790949 -0.963246 -1.312660 H -4.717197 -1.672811 -0.572884 C -6.125834 -0.798545 -1.823593 H -6.847686 -0.877296 -1.007622 H -6.216254 0.195620 -2.243846 H -6.289202 -1.622374 -2.535033 NMA-30water-NPT-pos-1_02965 FINAL SINGLE POINT ENERGY -248.231812288432 Magnitude (Debye) : 4.22145 C -2.445836 -0.816355 -0.842376 H -2.220329 -1.915398 -1.021966 H -2.620319 -0.643953 0.193927 H -1.578261 -0.214438 -1.188810 C -3.626698 -0.324858 -1.565674 O -3.571067 0.608691 -2.364327 N -4.794743 -0.968454 -1.313894 H -4.709667 -1.675850 -0.567459 C -6.132386 -0.810767 -1.824881 H -6.852185 -0.879038 -0.991873 H -6.226994 0.192391 -2.250225 H -6.286417 -1.624369 -2.528303 NMA-30water-NPT-pos-1_02966 FINAL SINGLE POINT ENERGY -248.232016971206 Magnitude (Debye) : 4.26600 C -2.441871 -0.816108 -0.837253 H -2.230997 -1.898392 -1.019720 H -2.608394 -0.625124 0.217062 H -1.581370 -0.189229 -1.182693 C -3.626986 -0.331450 -1.561496 O -3.567081 0.604328 -2.370716 N -4.797354 -0.974082 -1.313888 H -4.704067 -1.675964 -0.568305 C -6.138965 -0.822655 -1.825948 H -6.853337 -0.881928 -0.979010 H -6.237438 0.186034 -2.259729 H -6.287402 -1.625053 -2.524705 NMA-30water-NPT-pos-1_02967 FINAL SINGLE POINT ENERGY -248.231956276026 Magnitude (Debye) : 4.32292 C -2.436923 -0.815991 -0.832321 H -2.244484 -1.872564 -1.015723 H -2.594683 -0.607836 0.240974 H -1.589850 -0.170157 -1.172569 C -3.628960 -0.338455 -1.557835 O -3.563046 0.600265 -2.377461 N -4.798737 -0.980029 -1.312732 H -4.700928 -1.674192 -0.574448 C -6.145521 -0.833765 -1.826533 H -6.850260 -0.886134 -0.970886 H -6.247145 0.174393 -2.270984 H -6.292914 -1.627592 -2.526232 NMA-30water-NPT-pos-1_02968 FINAL SINGLE POINT ENERGY -248.231097320107 Magnitude (Debye) : 4.38739 C -2.431351 -0.815231 -0.827053 H -2.258280 -1.845325 -1.010797 H -2.579062 -0.593633 0.259723 H -1.603002 -0.157943 -1.159174 C -3.632525 -0.345455 -1.554971 O -3.559022 0.596197 -2.384320 N -4.798965 -0.986098 -1.310667 H -4.700344 -1.673217 -0.583110 C -6.151931 -0.843867 -1.826550 H -6.843242 -0.891835 -0.968013 H -6.255784 0.156690 -2.282979 H -6.303108 -1.633891 -2.533554 NMA-30water-NPT-pos-1_02969 FINAL SINGLE POINT ENERGY -248.229765430547 Magnitude (Debye) : 4.45609 C -2.425656 -0.813053 -0.821023 H -2.269746 -1.825963 -1.006219 H -2.561901 -0.583669 0.269588 H -1.618418 -0.151806 -1.144025 C -3.637488 -0.352064 -1.553124 O -3.555076 0.591848 -2.391075 N -4.798204 -0.992053 -1.308025 H -4.702022 -1.676529 -0.590602 C -6.158000 -0.853017 -1.826136 H -6.833709 -0.899207 -0.969456 H -6.263175 0.133722 -2.295224 H -6.317422 -1.643868 -2.545397 NMA-30water-NPT-pos-1_02970 FINAL SINGLE POINT ENERGY -248.228978430604 Magnitude (Debye) : 4.52579 C -2.420377 -0.809001 -0.814002 H -2.276903 -1.821670 -1.003069 H -2.544008 -0.578527 0.269697 H -1.632320 -0.149610 -1.129280 C -3.643559 -0.357965 -1.552428 O -3.551269 0.586992 -2.397543 N -4.796670 -0.997716 -1.305100 H -4.705477 -1.686885 -0.593959 C -6.163468 -0.861522 -1.825606 H -6.823961 -0.908380 -0.973037 H -6.269277 0.107702 -2.307779 H -6.334654 -1.655790 -2.558862 NMA-30water-NPT-pos-1_02971 FINAL SINGLE POINT ENERGY -248.228706073745 Magnitude (Debye) : 4.59107 C -2.415979 -0.803278 -0.806068 H -2.279065 -1.832971 -1.001396 H -2.526507 -0.578132 0.262134 H -1.640362 -0.148464 -1.117385 C -3.650359 -0.362931 -1.552921 O -3.547653 0.581463 -2.403585 N -4.794591 -1.003072 -1.302030 H -4.710271 -1.704676 -0.592611 C -6.168042 -0.869816 -1.825330 H -6.816609 -0.919385 -0.975958 H -6.274155 0.081755 -2.321113 H -6.353232 -1.667359 -2.570471 NMA-30water-NPT-pos-1_02972 FINAL SINGLE POINT ENERGY -248.227950276893 Magnitude (Debye) : 4.64419 C -2.412748 -0.796672 -0.797640 H -2.276707 -1.853368 -1.000095 H -2.510690 -0.581739 0.251719 H -1.639116 -0.145941 -1.110435 C -3.657461 -0.366831 -1.554552 O -3.544271 0.575158 -2.409114 N -4.792201 -1.008298 -1.298763 H -4.716074 -1.727501 -0.588720 C -6.171472 -0.878307 -1.825591 H -6.813743 -0.932068 -0.975870 H -6.277917 0.059039 -2.335744 H -6.371526 -1.676765 -2.577242 NMA-30water-NPT-pos-1_02973 FINAL SINGLE POINT ENERGY -248.226630928888 Magnitude (Debye) : 4.67776 C -2.410729 -0.790086 -0.789414 H -2.270811 -1.873636 -0.997657 H -2.497791 -0.588061 0.245042 H -1.627757 -0.141460 -1.109378 C -3.664415 -0.369620 -1.557196 O -3.541173 0.568032 -2.414096 N -4.789745 -1.013677 -1.295158 H -4.722529 -1.751383 -0.585829 C -6.173629 -0.887256 -1.826493 H -6.816095 -0.946003 -0.971994 H -6.280619 0.041697 -2.351733 H -6.388097 -1.683277 -2.577378 NMA-30water-NPT-pos-1_02974 FINAL SINGLE POINT ENERGY -248.225824243689 Magnitude (Debye) : 4.68713 C -2.409725 -0.784124 -0.782137 H -2.262388 -1.885991 -0.992915 H -2.488694 -0.595678 0.248164 H -1.608697 -0.136704 -1.113605 C -3.670800 -0.371333 -1.560674 O -3.538411 0.560089 -2.418547 N -4.787466 -1.019472 -1.291094 H -4.729118 -1.772534 -0.587075 C -6.174529 -0.896698 -1.827937 H -6.822727 -0.960466 -0.965552 H -6.282191 0.030116 -2.368283 H -6.401858 -1.687423 -2.570551 NMA-30water-NPT-pos-1_02975 FINAL SINGLE POINT ENERGY -248.226223792855 Magnitude (Debye) : 4.67088 C -2.409407 -0.778992 -0.776295 H -2.252302 -1.885849 -0.985342 H -2.483696 -0.603602 0.263437 H -1.586520 -0.134611 -1.121255 C -3.676256 -0.372072 -1.564770 O -3.536040 0.551372 -2.422521 N -4.785589 -1.025827 -1.286561 H -4.735164 -1.788629 -0.594045 C -6.174290 -0.906448 -1.829676 H -6.831486 -0.974501 -0.959147 H -6.282430 0.022965 -2.383757 H -6.412179 -1.690918 -2.557906 NMA-30water-NPT-pos-1_02976 FINAL SINGLE POINT ENERGY -248.227416313833 Magnitude (Debye) : 4.63038 C -2.409463 -0.774584 -0.771910 H -2.241226 -1.872105 -0.975064 H -2.482514 -0.611510 0.287865 H -1.566177 -0.137861 -1.129970 C -3.680526 -0.372008 -1.569235 O -3.534120 0.541959 -2.426114 N -4.784298 -1.032727 -1.281675 H -4.739901 -1.799427 -0.606363 C -6.173065 -0.916169 -1.831398 H -6.839885 -0.987096 -0.955589 H -6.281085 0.017913 -2.396160 H -6.418903 -1.696361 -2.541802 NMA-30water-NPT-pos-1_02977 FINAL SINGLE POINT ENERGY -248.228499157980 Magnitude (Debye) : 4.57005 C -2.409696 -0.770600 -0.768619 H -2.229572 -1.847038 -0.962802 H -2.484530 -0.619414 0.314756 H -1.551560 -0.147848 -1.137592 C -3.683460 -0.371378 -1.573796 O -3.532701 0.531964 -2.429453 N -4.783710 -1.039980 -1.276682 H -4.742556 -1.806860 -0.621789 C -6.170975 -0.925493 -1.832812 H -6.845888 -0.997362 -0.956881 H -6.277958 0.012569 -2.403776 H -6.422237 -1.706595 -2.525179 NMA-30water-NPT-pos-1_02978 FINAL SINGLE POINT ENERGY -248.229111663305 Magnitude (Debye) : 4.49730 C -2.410060 -0.766627 -0.765906 H -2.217408 -1.816152 -0.949800 H -2.489062 -0.627191 0.336972 H -1.544777 -0.164310 -1.142606 C -3.685013 -0.370480 -1.578154 O -3.531821 0.521537 -2.432690 N -4.783863 -1.047258 -1.271904 H -4.742430 -1.814516 -0.636833 C -6.168087 -0.934147 -1.833722 H -6.848386 -1.004669 -0.963684 H -6.272985 0.005202 -2.405676 H -6.422455 -1.723714 -2.510584 NMA-30water-NPT-pos-1_02979 FINAL SINGLE POINT ENERGY -248.229539180497 Magnitude (Debye) : 4.42109 C -2.410673 -0.762205 -0.763296 H -2.204434 -1.787442 -0.937640 H -2.495517 -0.634385 0.349302 H -1.545868 -0.185323 -1.144372 C -3.685217 -0.369669 -1.581988 O -3.531497 0.510858 -2.435999 N -4.784707 -1.054196 -1.267645 H -4.738982 -1.826203 -0.648074 C -6.164414 -0.942068 -1.834092 H -6.847386 -1.008723 -0.975191 H -6.266249 -0.004853 -2.401981 H -6.419553 -1.748021 -2.499219 NMA-30water-NPT-pos-1_02980 FINAL SINGLE POINT ENERGY -248.230309588630 Magnitude (Debye) : 4.34880 C -2.411789 -0.756987 -0.760454 H -2.190244 -1.769151 -0.927817 H -2.503461 -0.640248 0.349447 H -1.552779 -0.207550 -1.143221 C -3.684170 -0.369330 -1.584969 O -3.531723 0.500128 -2.439563 N -4.786111 -1.060552 -1.264068 H -4.731948 -1.843817 -0.653873 C -6.159928 -0.949446 -1.834048 H -6.843967 -1.009586 -0.989303 H -6.257972 -0.017060 -2.393915 H -6.413113 -1.777641 -2.490635 NMA-30water-NPT-pos-1_02981 FINAL SINGLE POINT ENERGY -248.231277987957 Magnitude (Debye) : 4.28432 C -2.413718 -0.750999 -0.757269 H -2.174994 -1.765981 -0.921123 H -2.512658 -0.643879 0.338251 H -1.561715 -0.226785 -1.140372 C -3.682014 -0.369847 -1.586793 O -3.532475 0.489551 -2.443564 N -4.787869 -1.066311 -1.261119 H -4.721473 -1.865961 -0.655302 C -6.154575 -0.956667 -1.833810 H -6.839993 -1.007630 -1.003100 H -6.248467 -0.029819 -2.383620 H -6.402525 -1.809119 -2.483273 NMA-30water-NPT-pos-1_02982 FINAL SINGLE POINT ENERGY -248.231711284103 Magnitude (Debye) : 4.22891 C -2.416681 -0.744771 -0.753909 H -2.160008 -1.776438 -0.917290 H -2.523117 -0.644366 0.319639 H -1.568230 -0.238938 -1.137505 C -3.678927 -0.371557 -1.587224 O -3.533726 0.479297 -2.448156 N -4.789723 -1.071648 -1.258582 H -4.708158 -1.888664 -0.655359 C -6.148298 -0.964182 -1.833587 H -6.837495 -1.003429 -1.013663 H -6.238075 -0.040960 -2.373718 H -6.387371 -1.838601 -2.475381 NMA-30water-NPT-pos-1_02983 FINAL SINGLE POINT ENERGY -248.231476153566 Magnitude (Debye) : 4.18404 C -2.420675 -0.739118 -0.750834 H -2.147519 -1.794124 -0.915279 H -2.535110 -0.640892 0.300119 H -1.569122 -0.241334 -1.135917 C -3.675113 -0.374691 -1.586144 O -3.535457 0.469481 -2.453440 N -4.791380 -1.076787 -1.256195 H -4.692958 -1.907487 -0.657269 C -6.141093 -0.972357 -1.833496 H -6.837812 -0.997623 -1.019091 H -6.227081 -0.048620 -2.366632 H -6.367713 -1.862918 -2.465744 NMA-30water-NPT-pos-1_02984 FINAL SINGLE POINT ENERGY -248.231443519730 Magnitude (Debye) : 4.15242 C -2.425413 -0.734759 -0.748675 H -2.139772 -1.811402 -0.913867 H -2.549053 -0.632842 0.287136 H -1.564189 -0.233661 -1.135676 C -3.670795 -0.379332 -1.583590 O -3.537661 0.460130 -2.459444 N -4.792548 -1.081879 -1.253746 H -4.676969 -1.919377 -0.663134 C -6.133061 -0.981340 -1.833522 H -6.840885 -0.990828 -1.019261 H -6.215647 -0.052226 -2.363882 H -6.344202 -1.880288 -2.454062 NMA-30water-NPT-pos-1_02985 FINAL SINGLE POINT ENERGY -248.232263294339 Magnitude (Debye) : 4.13686 C -2.430404 -0.732083 -0.747956 H -2.138290 -1.822147 -0.912039 H -2.565175 -0.619993 0.285883 H -1.556348 -0.217851 -1.135523 C -3.666204 -0.385399 -1.579772 O -3.540348 0.451183 -2.466110 N -4.792964 -1.086944 -1.251119 H -4.661188 -1.923612 -0.673331 C -6.124410 -0.990996 -1.833546 H -6.845214 -0.983636 -1.015812 H -6.203802 -0.052985 -2.365727 H -6.318040 -1.890637 -2.441049 NMA-30water-NPT-pos-1_02986 FINAL SINGLE POINT ENERGY -248.233296906869 Magnitude (Debye) : 4.13884 C -2.435137 -0.731129 -0.748766 H -2.143599 -1.822840 -0.909107 H -2.583095 -0.602767 0.296254 H -1.550044 -0.197038 -1.133582 C -3.661580 -0.392659 -1.575049 O -3.543534 0.442501 -2.473304 N -4.792410 -1.091852 -1.248305 H -4.646309 -1.922037 -0.686431 C -6.115400 -1.000932 -1.833394 H -6.848500 -0.976654 -1.011368 H -6.191488 -0.053495 -2.371365 H -6.290842 -1.895632 -2.428349 NMA-30water-NPT-pos-1_02987 FINAL SINGLE POINT ENERGY -248.233520353649 Magnitude (Debye) : 4.15804 C -2.439243 -0.731642 -0.750704 H -2.155192 -1.812838 -0.904732 H -2.601734 -0.582345 0.312915 H -1.549369 -0.174435 -1.128227 C -3.657151 -0.400768 -1.569886 O -3.547232 0.433899 -2.480832 N -4.790728 -1.096351 -1.245380 H -4.632591 -1.918659 -0.699570 C -6.106267 -1.010606 -1.832882 H -6.848531 -0.970510 -1.008542 H -6.178638 -0.056745 -2.379488 H -6.264398 -1.898306 -2.418226 NMA-30water-NPT-pos-1_02988 FINAL SINGLE POINT ENERGY -248.232739330119 Magnitude (Debye) : 4.19251 C -2.442559 -0.733141 -0.753094 H -2.171557 -1.794475 -0.898928 H -2.619677 -0.560445 0.328463 H -1.556886 -0.152620 -1.118612 C -3.653130 -0.409322 -1.564795 O -3.551442 0.425180 -2.488467 N -4.787811 -1.100153 -1.242451 H -4.619932 -1.918339 -0.709374 C -6.097167 -1.019485 -1.831877 H -6.843866 -0.965816 -1.009176 H -6.165241 -0.065102 -2.388857 H -6.240349 -1.902120 -2.412938 NMA-30water-NPT-pos-1_02989 FINAL SINGLE POINT ENERGY -248.231781286471 Magnitude (Debye) : 4.23822 C -2.445124 -0.734968 -0.755240 H -2.190274 -1.773039 -0.892066 H -2.635651 -0.538928 0.336617 H -1.573179 -0.133200 -1.104836 C -3.649694 -0.417914 -1.560282 O -3.556144 0.416164 -2.495980 N -4.783585 -1.103083 -1.239560 H -4.608237 -1.924529 -0.713452 C -6.088167 -1.027224 -1.830361 H -6.834196 -0.963093 -1.013947 H -6.151367 -0.079662 -2.398691 H -6.219862 -1.909537 -2.413826 NMA-30water-NPT-pos-1_02990 FINAL SINGLE POINT ENERGY -248.231017949865 Magnitude (Debye) : 4.28844 C -2.447145 -0.736387 -0.756579 H -2.208332 -1.756030 -0.884777 H -2.648843 -0.519440 0.333811 H -1.596785 -0.116664 -1.087911 C -3.646980 -0.426178 -1.556797 O -3.561302 0.406716 -2.503167 N -4.777992 -1.105224 -1.236606 H -4.597861 -1.937244 -0.711630 C -6.079237 -1.033784 -1.828482 H -6.820468 -0.962701 -1.022233 H -6.137168 -0.100018 -2.408845 H -6.203441 -1.920842 -2.420564 NMA-30water-NPT-pos-1_02991 FINAL SINGLE POINT ENERGY -248.230508174985 Magnitude (Debye) : 4.33468 C -2.448931 -0.736793 -0.756751 H -2.222865 -1.750689 -0.877673 H -2.659052 -0.503178 0.319615 H -1.624376 -0.102353 -1.069626 C -3.645073 -0.433818 -1.554707 O -3.566869 0.396750 -2.509867 N -4.771004 -1.106907 -1.233361 H -4.589656 -1.953078 -0.705830 C -6.070267 -1.039436 -1.826550 H -6.804779 -0.964776 -1.032227 H -6.122874 -0.124364 -2.419815 H -6.190974 -1.934092 -2.431139 NMA-30water-NPT-pos-1_02992 FINAL SINGLE POINT ENERGY -248.230129449135 Magnitude (Debye) : 4.36886 C -2.450775 -0.736040 -0.755670 H -2.232131 -1.760064 -0.870949 H -2.666763 -0.490715 0.296752 H -1.651297 -0.088674 -1.052275 C -3.644000 -0.440622 -1.554287 O -3.572798 0.386233 -2.515977 N -4.762671 -1.108573 -1.229571 H -4.584530 -1.967228 -0.698734 C -6.061090 -1.044635 -1.824950 H -6.789946 -0.969210 -1.041366 H -6.108758 -0.149939 -2.432546 H -6.181947 -1.946249 -2.442609 NMA-30water-NPT-pos-1_02993 FINAL SINGLE POINT ENERGY -248.229580927642 Magnitude (Debye) : 4.38477 C -2.452842 -0.734571 -0.753559 H -2.235937 -1.780803 -0.864237 H -2.673168 -0.481876 0.270882 H -1.672698 -0.073773 -1.038178 C -3.643722 -0.446468 -1.555711 O -3.579051 0.375174 -2.521455 N -4.753164 -1.110618 -1.225055 H -4.582965 -1.975722 -0.692420 C -6.051542 -1.049842 -1.824036 H -6.778662 -0.975692 -1.047196 H -6.095103 -0.173788 -2.448010 H -6.175676 -1.954577 -2.452096 NMA-30water-NPT-pos-1_02994 FINAL SINGLE POINT ENERGY -248.229002123181 Magnitude (Debye) : 4.37906 C -2.455100 -0.733151 -0.750919 H -2.235148 -1.805218 -0.856908 H -2.679990 -0.475762 0.249682 H -1.685189 -0.056702 -1.029003 C -3.644133 -0.451315 -1.559049 O -3.585605 0.363627 -2.526323 N -4.742785 -1.113293 -1.219754 H -4.584776 -1.976735 -0.687625 C -6.041551 -1.055370 -1.824030 H -6.772434 -0.983793 -1.048476 H -6.082158 -0.193679 -2.466602 H -6.171472 -1.957603 -2.457517 NMA-30water-NPT-pos-1_02995 FINAL SINGLE POINT ENERGY -248.229050694134 Magnitude (Debye) : 4.35201 C -2.457314 -0.732421 -0.748348 H -2.230899 -1.825251 -0.848464 H -2.688937 -0.471190 0.240440 H -1.688163 -0.038451 -1.025202 C -3.645064 -0.455202 -1.564252 O -3.592446 0.351684 -2.530666 N -4.731945 -1.116672 -1.213747 H -4.589122 -1.971038 -0.683529 C -6.031191 -1.061289 -1.824979 H -6.770898 -0.993046 -1.045877 H -6.070102 -0.208794 -2.487623 H -6.168747 -1.955515 -2.457982 NMA-30water-NPT-pos-1_02996 FINAL SINGLE POINT ENERGY -248.229827851667 Magnitude (Debye) : 4.30786 C -2.459157 -0.732621 -0.746233 H -2.224145 -1.835071 -0.838703 H -2.700808 -0.467547 0.246465 H -1.683745 -0.021887 -1.025942 C -3.646288 -0.458247 -1.571139 O -3.599560 0.339479 -2.534624 N -4.721107 -1.120650 -1.207237 H -4.594676 -1.961765 -0.677891 C -6.020648 -1.067423 -1.826766 H -6.772026 -1.002947 -1.041725 H -6.059013 -0.219769 -2.509222 H -6.167068 -1.950171 -2.453895 NMA-30water-NPT-pos-1_02997 FINAL SINGLE POINT ENERGY -248.230617517635 Magnitude (Debye) : 4.25420 C -2.460354 -0.733571 -0.744544 H -2.215512 -1.831930 -0.827705 H -2.714900 -0.465392 0.265044 H -1.675469 -0.010578 -1.029558 C -3.647539 -0.460646 -1.579386 O -3.606921 0.327189 -2.538382 N -4.710718 -1.124999 -1.200501 H -4.599942 -1.953352 -0.667664 C -6.010139 -1.073424 -1.829165 H -6.773058 -1.012936 -1.038973 H -6.048848 -0.228131 -2.528877 H -6.166166 -1.944758 -2.446810 NMA-30water-NPT-pos-1_02998 FINAL SINGLE POINT ENERGY -248.231086863343 Magnitude (Debye) : 4.19986 C -2.460779 -0.734805 -0.742919 H -2.205228 -1.816269 -0.815791 H -2.729348 -0.466073 0.289172 H -1.666794 -0.007444 -1.034166 C -3.648536 -0.462676 -1.588532 O -3.614485 0.315035 -2.542170 N -4.701148 -1.129504 -1.193804 H -4.603672 -1.949441 -0.650270 C -5.999826 -1.078900 -1.831907 H -6.771543 -1.022390 -1.040113 H -6.039458 -0.235520 -2.544146 H -6.165886 -1.943012 -2.438942 NMA-30water-NPT-pos-1_02999 FINAL SINGLE POINT ENERGY -248.231446913393 Magnitude (Debye) : 4.15178 C -2.460460 -0.735729 -0.740925 H -2.193051 -1.791658 -0.803489 H -2.742019 -0.470813 0.311160 H -1.660141 -0.013901 -1.038142 C -3.649020 -0.464695 -1.597996 O -3.622198 0.303274 -2.546251 N -4.692654 -1.134115 -1.187290 H -4.605182 -1.950635 -0.625101 C -5.989790 -1.083567 -1.834762 H -6.766041 -1.030657 -1.046484 H -6.030618 -0.243107 -2.553312 H -6.166026 -1.947947 -2.432299 NMA-30water-NPT-pos-1_03000 FINAL SINGLE POINT ENERGY -248.231801451139 Magnitude (Debye) : 4.11345 C -2.459556 -0.735727 -0.738234 H -2.178233 -1.764429 -0.791477 H -2.751226 -0.480098 0.325196 H -1.656455 -0.029533 -1.040397 C -3.648779 -0.467112 -1.607135 O -3.630003 0.292174 -2.550908 N -4.685375 -1.138990 -1.180944 H -4.604357 -1.953997 -0.594056 C -5.980037 -1.087379 -1.837610 H -6.756447 -1.037121 -1.057991 H -6.022066 -0.251281 -2.555778 H -6.166106 -1.960531 -2.427772 NMA-30water-NPT-pos-1_03001 FINAL SINGLE POINT ENERGY -248.232176308758 Magnitude (Debye) : 4.08625 C -2.458327 -0.734296 -0.734696 H -2.159740 -1.742296 -0.780477 H -2.756045 -0.493504 0.328341 H -1.655064 -0.052080 -1.040525 C -3.647676 -0.470341 -1.615316 O -3.637850 0.281979 -2.556410 N -4.679360 -1.144372 -1.174661 H -4.601443 -1.954857 -0.560554 C -5.970526 -1.090576 -1.840469 H -6.744027 -1.041267 -1.073141 H -6.013539 -0.259569 -2.552198 H -6.165260 -1.979149 -2.424800 NMA-30water-NPT-pos-1_03002 FINAL SINGLE POINT ENERGY -248.232803809994 Magnitude (Debye) : 4.07148 C -2.457063 -0.731266 -0.730361 H -2.136976 -1.731402 -0.771115 H -2.756434 -0.509786 0.320753 H -1.653779 -0.077727 -1.038836 C -3.645658 -0.474728 -1.622005 O -3.645699 0.272860 -2.562969 N -4.674586 -1.150440 -1.168348 H -4.596856 -1.949177 -0.527947 C -5.961190 -1.093608 -1.843446 H -6.731149 -1.042737 -1.089365 H -6.004788 -0.266736 -2.544349 H -6.162391 -2.000305 -2.421872 NMA-30water-NPT-pos-1_03003 FINAL SINGLE POINT ENERGY -248.233515240476 Magnitude (Debye) : 4.07009 C -2.455952 -0.726993 -0.725488 H -2.110755 -1.733130 -0.763793 H -2.753262 -0.527061 0.305692 H -1.649441 -0.101858 -1.036196 C -3.642758 -0.480494 -1.626843 O -3.653529 0.264881 -2.570691 N -4.670983 -1.157214 -1.162006 H -4.591078 -1.934994 -0.498349 C -5.951962 -1.096997 -1.846644 H -6.720647 -1.041367 -1.103707 H -5.995587 -0.271114 -2.534729 H -6.156514 -2.020011 -2.417417 NMA-30water-NPT-pos-1_03004 FINAL SINGLE POINT ENERGY -248.233723571009 Magnitude (Debye) : 4.08320 C -2.454957 -0.722277 -0.720569 H -2.083581 -1.743667 -0.758683 H -2.748248 -0.543099 0.289227 H -1.639182 -0.120335 -1.033559 C -3.639081 -0.487690 -1.629702 O -3.661326 0.257974 -2.579544 N -4.668440 -1.164542 -1.155756 H -4.584594 -1.912824 -0.472056 C -5.942834 -1.101174 -1.850084 H -6.714792 -1.037211 -1.113849 H -5.985724 -0.271235 -2.525847 H -6.147058 -2.035057 -2.410502 NMA-30water-NPT-pos-1_03005 FINAL SINGLE POINT ENERGY -248.233307086634 Magnitude (Debye) : 4.11152 C -2.453773 -0.717984 -0.716263 H -2.058808 -1.756669 -0.755765 H -2.743567 -0.555762 0.278933 H -1.622080 -0.130869 -1.031300 C -3.634778 -0.496183 -1.630676 O -3.669073 0.251950 -2.589351 N -4.666811 -1.172123 -1.149834 H -4.577834 -1.885349 -0.447460 C -5.933894 -1.106342 -1.853655 H -6.714275 -1.030561 -1.119058 H -5.974978 -0.266614 -2.519399 H -6.134019 -2.043794 -2.401161 NMA-30water-NPT-pos-1_03006 FINAL SINGLE POINT ENERGY -248.232727645894 Magnitude (Debye) : 4.15593 C -2.451908 -0.714712 -0.713178 H -2.039475 -1.766262 -0.754879 H -2.740945 -0.563588 0.280860 H -1.600056 -0.133537 -1.028832 C -3.630019 -0.505682 -1.630046 O -3.676730 0.246526 -2.599805 N -4.665910 -1.179580 -1.144545 H -4.571159 -1.856421 -0.421572 C -5.925323 -1.112401 -1.857126 H -6.717854 -1.021970 -1.120462 H -5.963114 -0.258275 -2.515762 H -6.117983 -2.046480 -2.390463 NMA-30water-NPT-pos-1_03007 FINAL SINGLE POINT ENERGY -248.232094958758 Magnitude (Debye) : 4.21578 C -2.448879 -0.712677 -0.711550 H -2.027608 -1.768584 -0.755755 H -2.740629 -0.566241 0.295968 H -1.577156 -0.130100 -1.024876 C -3.624976 -0.515789 -1.628205 O -3.684222 0.241376 -2.610511 N -4.665502 -1.186579 -1.140155 H -4.564964 -1.829382 -0.391442 C -5.917334 -1.118958 -1.860188 H -6.722948 -1.012228 -1.120427 H -5.949914 -0.248603 -2.514126 H -6.100043 -2.045242 -2.380380 NMA-30water-NPT-pos-1_03008 FINAL SINGLE POINT ENERGY -248.230957004504 Magnitude (Debye) : 4.28648 C -2.444387 -0.711776 -0.711126 H -2.023953 -1.762232 -0.758060 H -2.741220 -0.564427 0.319378 H -1.557881 -0.122833 -1.018111 C -3.619816 -0.526063 -1.625590 O -3.691444 0.236172 -2.621035 N -4.665305 -1.192952 -1.136748 H -4.559863 -1.805393 -0.356101 C -5.910093 -1.125434 -1.862521 H -6.726709 -1.002278 -1.121535 H -5.935237 -0.240574 -2.513131 H -6.081593 -2.043523 -2.373412 NMA-30water-NPT-pos-1_03009 FINAL SINGLE POINT ENERGY -248.229227249676 Magnitude (Debye) : 4.35938 C -2.438368 -0.711696 -0.711366 H -2.027928 -1.748316 -0.761462 H -2.740595 -0.559368 0.343335 H -1.545752 -0.113657 -1.007726 C -3.614700 -0.536070 -1.622625 O -3.698274 0.230622 -2.630960 N -4.665005 -1.198730 -1.134169 H -4.556763 -1.783058 -0.317580 C -5.903689 -1.131261 -1.863865 H -6.726975 -0.993086 -1.125732 H -5.919074 -0.236818 -2.511588 H -6.064002 -2.044822 -2.371867 NMA-30water-NPT-pos-1_03010 FINAL SINGLE POINT ENERGY -248.227485020588 Magnitude (Debye) : 4.42429 C -2.430985 -0.711987 -0.711715 H -2.037651 -1.730429 -0.765705 H -2.736953 -0.552324 0.360742 H -1.542539 -0.103719 -0.993674 C -3.609787 -0.545423 -1.619692 O -3.704585 0.224483 -2.639919 N -4.664293 -1.204054 -1.132090 H -4.556689 -1.759711 -0.280000 C -5.898130 -1.136080 -1.864109 H -6.722817 -0.985508 -1.133857 H -5.901570 -0.238930 -2.508964 H -6.048237 -2.050974 -2.376923 NMA-30water-NPT-pos-1_03011 FINAL SINGLE POINT ENERGY -248.226297238068 Magnitude (Debye) : 4.47243 C -2.422595 -0.712126 -0.711757 H -2.050167 -1.714255 -0.770653 H -2.729329 -0.544349 0.367045 H -1.548004 -0.093254 -0.976697 C -3.605233 -0.553793 -1.617113 O -3.710267 0.217564 -2.647618 N -4.662918 -1.209064 -1.130165 H -4.560466 -1.733081 -0.247619 C -5.893361 -1.139880 -1.863332 H -6.714757 -0.980163 -1.145482 H -5.883019 -0.247134 -2.505587 H -6.034673 -2.061018 -2.387997 NMA-30water-NPT-pos-1_03012 FINAL SINGLE POINT ENERGY -248.225882657308 Magnitude (Debye) : 4.49770 C -2.413695 -0.711633 -0.711269 H -2.062110 -1.706142 -0.776301 H -2.717725 -0.536228 0.360755 H -1.559983 -0.081595 -0.958237 C -3.601182 -0.560923 -1.615138 O -3.715235 0.209723 -2.653853 N -4.660725 -1.213841 -1.128151 H -4.568483 -1.702210 -0.223207 C -5.889266 -1.142968 -1.861791 H -6.704727 -0.977346 -1.158988 H -5.863824 -0.260263 -2.502610 H -6.023219 -2.071630 -2.402954 NMA-30water-NPT-pos-1_03013 FINAL SINGLE POINT ENERGY -248.226176521315 Magnitude (Debye) : 4.49648 C -2.404794 -0.710286 -0.710248 H -2.070817 -1.710315 -0.782650 H -2.703111 -0.528450 0.343494 H -1.574812 -0.067384 -0.940237 C -3.597761 -0.566634 -1.613950 O -3.719439 0.200864 -2.658504 N -4.657671 -1.218388 -1.125968 H -4.580612 -1.667610 -0.207225 C -5.885674 -1.145817 -1.859834 H -6.695686 -0.977003 -1.171912 H -5.844467 -0.276069 -2.501740 H -6.013616 -2.078775 -2.418997 NMA-30water-NPT-pos-1_03014 FINAL SINGLE POINT ENERGY -248.226550393805 Magnitude (Debye) : 4.46726 C -2.396264 -0.708289 -0.708955 H -2.075229 -1.726206 -0.789522 H -2.687366 -0.521171 0.319929 H -1.588270 -0.049110 -0.924811 C -3.595051 -0.570816 -1.613650 O -3.722849 0.190934 -2.661533 N -4.653810 -1.222645 -1.123712 H -4.596253 -1.630976 -0.197639 C -5.882387 -1.148873 -1.857800 H -6.690764 -0.978817 -1.181672 H -5.825470 -0.291874 -2.504720 H -6.005662 -2.079365 -2.433611 NMA-30water-NPT-pos-1_03015 FINAL SINGLE POINT ENERGY -248.226377674371 Magnitude (Debye) : 4.41105 C -2.388234 -0.706193 -0.707907 H -2.075754 -1.748497 -0.796461 H -2.673060 -0.514183 0.297235 H -1.597012 -0.026040 -0.913771 C -3.593064 -0.573438 -1.614248 O -3.725444 0.179932 -2.662967 N -4.649261 -1.226518 -1.121615 H -4.614488 -1.594631 -0.190407 C -5.879239 -1.152387 -1.855929 H -6.692010 -0.982405 -1.186586 H -5.807416 -0.305464 -2.512606 H -5.999296 -2.072253 -2.445204 NMA-30water-NPT-pos-1_03016 FINAL SINGLE POINT ENERGY -248.226068625997 Magnitude (Debye) : 4.33180 C -2.380593 -0.704569 -0.707749 H -2.073369 -1.769886 -0.802860 H -2.662829 -0.507079 0.283225 H -1.599867 0.000860 -0.908188 C -3.591736 -0.574536 -1.615663 O -3.727193 0.167914 -2.662884 N -4.644169 -1.229933 -1.119939 H -4.634297 -1.560676 -0.180943 C -5.876155 -1.156319 -1.854314 H -6.699353 -0.987529 -1.186668 H -5.791000 -0.315837 -2.525158 H -5.994602 -2.058559 -2.453405 NMA-30water-NPT-pos-1_03017 FINAL SINGLE POINT ENERGY -248.226263975928 Magnitude (Debye) : 4.23498 C -2.373113 -0.703712 -0.708962 H -2.068874 -1.783969 -0.808160 H -2.658281 -0.499752 0.282829 H -1.598065 0.028763 -0.908207 C -3.590924 -0.574222 -1.617706 O -3.728059 0.155001 -2.661417 N -4.638677 -1.232885 -1.118814 H -4.654713 -1.530120 -0.166429 C -5.873152 -1.160337 -1.852909 H -6.710533 -0.994134 -1.183610 H -5.777041 -0.323353 -2.540705 H -5.991767 -2.041456 -2.459077 NMA-30water-NPT-pos-1_03018 FINAL SINGLE POINT ENERGY -248.226746136538 Magnitude (Debye) : 4.12534 C -2.365625 -0.703549 -0.711578 H -2.062619 -1.786749 -0.811999 H -2.659101 -0.492927 0.295101 H -1.594266 0.053833 -0.913201 C -3.590437 -0.572683 -1.620087 O -3.727997 0.141378 -2.658757 N -4.632931 -1.235461 -1.118118 H -4.674768 -1.502592 -0.147538 C -5.870297 -1.163937 -1.851580 H -6.722076 -1.002220 -1.179954 H -5.766406 -0.329236 -2.556629 H -5.991020 -2.025405 -2.464004 NMA-30water-NPT-pos-1_03019 FINAL SINGLE POINT ENERGY -248.226937915611 Magnitude (Debye) : 4.00684 C -2.358120 -0.703718 -0.715209 H -2.054460 -1.777115 -0.814284 H -2.663249 -0.488048 0.313915 H -1.591229 0.072480 -0.922126 C -3.590058 -0.570179 -1.622424 O -3.726974 0.127284 -2.655169 N -4.627097 -1.237808 -1.117519 H -4.693351 -1.476921 -0.127974 C -5.867648 -1.166634 -1.850198 H -6.730607 -1.011679 -1.178051 H -5.759859 -0.334815 -2.570159 H -5.992485 -2.014744 -2.470088 NMA-30water-NPT-pos-1_03020 FINAL SINGLE POINT ENERGY -248.227047797172 Magnitude (Debye) : 3.88470 C -2.350749 -0.703702 -0.719301 H -2.043772 -1.756912 -0.815234 H -2.668029 -0.486596 0.331524 H -1.590862 0.082337 -0.933863 C -3.589579 -0.567040 -1.624257 O -3.724981 0.113002 -2.651001 N -4.621373 -1.240066 -1.116637 H -4.709239 -1.452005 -0.112293 C -5.865236 -1.168157 -1.848741 H -6.733837 -1.022217 -1.179346 H -5.757924 -0.340936 -2.579092 H -5.995985 -2.011964 -2.478235 NMA-30water-NPT-pos-1_03021 FINAL SINGLE POINT ENERGY -248.227543245146 Magnitude (Debye) : 3.76694 C -2.343791 -0.702947 -0.723366 H -2.029459 -1.730769 -0.815383 H -2.671046 -0.489499 0.341610 H -1.593787 0.082787 -0.947479 C -3.588819 -0.563654 -1.625086 O -3.722050 0.098841 -2.646674 N -4.615976 -1.242339 -1.115192 H -4.721326 -1.427334 -0.103817 C -5.863069 -1.168552 -1.847346 H -6.731070 -1.033365 -1.184050 H -5.760802 -0.347666 -2.582239 H -6.000903 -2.016678 -2.487609 NMA-30water-NPT-pos-1_03022 FINAL SINGLE POINT ENERGY -248.228465498326 Magnitude (Debye) : 3.66369 C -2.337611 -0.700958 -0.727080 H -2.010118 -1.705272 -0.815505 H -2.670684 -0.496926 0.340593 H -1.599235 0.075130 -0.962398 C -3.587646 -0.560439 -1.624413 O -3.718251 0.085112 -2.642659 N -4.611124 -1.244684 -1.113091 H -4.728878 -1.403078 -0.103481 C -5.861126 -1.168156 -1.846279 H -6.723324 -1.044546 -1.191100 H -5.768344 -0.354230 -2.579604 H -6.006249 -2.026069 -2.495946 NMA-30water-NPT-pos-1_03023 FINAL SINGLE POINT ENERGY -248.229690561840 Magnitude (Debye) : 3.58497 C -2.332588 -0.697462 -0.730306 H -1.984568 -1.686846 -0.816431 H -2.666241 -0.508313 0.327934 H -1.605154 0.062455 -0.978491 C -3.585974 -0.557798 -1.621811 O -3.713681 0.072099 -2.639421 N -4.607005 -1.247111 -1.110442 H -4.731702 -1.379946 -0.109490 C -5.859343 -1.167451 -1.845828 H -6.713074 -1.055164 -1.198365 H -5.780061 -0.359102 -2.572315 H -6.010899 -2.036381 -2.500649 NMA-30water-NPT-pos-1_03024 FINAL SINGLE POINT ENERGY -248.230964773705 Magnitude (Debye) : 3.53803 C -2.328985 -0.692605 -0.733121 H -1.952781 -1.678701 -0.818775 H -2.657972 -0.522464 0.306181 H -1.608665 0.049037 -0.996044 C -3.583753 -0.556067 -1.616992 O -3.708438 0.060021 -2.637343 N -4.603744 -1.249593 -1.107531 H -4.730192 -1.358937 -0.117609 C -5.857610 -1.166915 -1.846191 H -6.703548 -1.064724 -1.203166 H -5.795200 -0.360302 -2.562279 H -6.013839 -2.044377 -2.499836 NMA-30water-NPT-pos-1_03025 FINAL SINGLE POINT ENERGY -248.231825100881 Magnitude (Debye) : 3.52565 C -2.326790 -0.686978 -0.735840 H -1.916598 -1.679145 -0.822776 H -2.647052 -0.537700 0.280912 H -1.607065 0.039120 -1.015464 C -3.580965 -0.555468 -1.609885 O -3.702592 0.049009 -2.636659 N -4.601387 -1.252078 -1.104727 H -4.725199 -1.341037 -0.122373 C -5.855808 -1.166897 -1.847397 H -6.697541 -1.072946 -1.203158 H -5.812863 -0.355971 -2.551544 H -6.014345 -2.048220 -2.492908 NMA-30water-NPT-pos-1_03026 FINAL SINGLE POINT ENERGY -248.232131662585 Magnitude (Debye) : 3.54559 C -2.325634 -0.681346 -0.738994 H -1.879399 -1.682982 -0.828369 H -2.635317 -0.552135 0.259989 H -1.599238 0.035328 -1.036730 C -3.577618 -0.556073 -1.600675 O -3.696169 0.039088 -2.637407 N -4.599911 -1.254506 -1.102308 H -4.717669 -1.326928 -0.119400 C -5.853883 -1.167515 -1.849282 H -6.696146 -1.079846 -1.197297 H -5.832134 -0.345145 -2.541496 H -6.012073 -2.047816 -2.480702 NMA-30water-NPT-pos-1_03027 FINAL SINGLE POINT ENERGY -248.232155338665 Magnitude (Debye) : 3.59118 C -2.324870 -0.676301 -0.743157 H -1.844996 -1.684464 -0.835370 H -2.624469 -0.564128 0.251112 H -1.586557 0.037770 -1.058903 C -3.573751 -0.557805 -1.589799 O -3.689152 0.030185 -2.639429 N -4.599252 -1.256823 -1.100293 H -4.708287 -1.316865 -0.107862 C -5.851886 -1.168603 -1.851510 H -6.698246 -1.085711 -1.186321 H -5.852143 -0.328385 -2.532299 H -6.007100 -2.044802 -2.465381 NMA-30water-NPT-pos-1_03028 FINAL SINGLE POINT ENERGY -248.231903184423 Magnitude (Debye) : 3.65291 C -2.323806 -0.672091 -0.748609 H -1.816610 -1.679397 -0.843604 H -2.614906 -0.572767 0.257821 H -1.572438 0.044552 -1.080184 C -3.569454 -0.560467 -1.577892 O -3.681506 0.022147 -2.642420 N -4.599329 -1.258979 -1.098406 H -4.697428 -1.310813 -0.091006 C -5.849962 -1.169757 -1.853645 H -6.701143 -1.091010 -1.172375 H -5.872042 -0.307828 -2.522954 H -5.999885 -2.042109 -2.450063 NMA-30water-NPT-pos-1_03029 FINAL SINGLE POINT ENERGY -248.230995704006 Magnitude (Debye) : 3.72101 C -2.321921 -0.668669 -0.755096 H -1.796303 -1.665938 -0.852955 H -2.605221 -0.577967 0.277100 H -1.560907 0.053156 -1.098496 C -3.564874 -0.563794 -1.565700 O -3.673194 0.014776 -2.645990 N -4.600044 -1.260922 -1.096229 H -4.685425 -1.308674 -0.074203 C -5.848291 -1.170470 -1.855252 H -6.701835 -1.096274 -1.158108 H -5.890970 -0.286557 -2.511932 H -5.991094 -2.042920 -2.438039 NMA-30water-NPT-pos-1_03030 FINAL SINGLE POINT ENERGY -248.229699266887 Magnitude (Debye) : 3.78809 C -2.318939 -0.665810 -0.761951 H -1.784727 -1.644710 -0.863400 H -2.593067 -0.580131 0.301328 H -1.555261 0.061604 -1.112143 C -3.560212 -0.567505 -1.553998 O -3.664201 0.007857 -2.649735 N -4.601276 -1.262588 -1.093397 H -4.672817 -1.310413 -0.062364 C -5.847037 -1.170344 -1.856007 H -6.698119 -1.102031 -1.145811 H -5.908067 -0.267672 -2.497948 H -5.981312 -2.049100 -2.431693 NMA-30water-NPT-pos-1_03031 FINAL SINGLE POINT ENERGY -248.228666836416 Magnitude (Debye) : 3.85027 C -2.314815 -0.663196 -0.768405 H -1.781006 -1.618712 -0.875049 H -2.576446 -0.579791 0.322296 H -1.557315 0.069032 -1.120235 C -3.555718 -0.571339 -1.543509 O -3.654546 0.001182 -2.653288 N -4.602893 -1.263911 -1.089719 H -4.660397 -1.316065 -0.058272 C -5.846326 -1.169261 -1.855768 H -6.689209 -1.108769 -1.136863 H -5.922551 -0.253484 -2.480493 H -5.970819 -2.059907 -2.431639 NMA-30water-NPT-pos-1_03032 FINAL SINGLE POINT ENERGY -248.228176276957 Magnitude (Debye) : 3.90627 C -2.309706 -0.660454 -0.773799 H -1.782772 -1.593016 -0.888198 H -2.554377 -0.577451 0.333919 H -1.567152 0.075835 -1.122828 C -3.551655 -0.575086 -1.534841 O -3.644282 -0.005432 -2.656353 N -4.604752 -1.264815 -1.085230 H -4.649104 -1.325723 -0.061939 C -5.846207 -1.167422 -1.854572 H -6.675906 -1.116909 -1.131473 H -5.933801 -0.245006 -2.460024 H -5.959600 -2.072081 -2.436765 NMA-30water-NPT-pos-1_03033 FINAL SINGLE POINT ENERGY -248.228202545231 Magnitude (Debye) : 3.95572 C -2.303931 -0.657227 -0.777677 H -1.786611 -1.573793 -0.903330 H -2.526962 -0.573567 0.333172 H -1.583189 0.083571 -1.120900 C -3.548264 -0.578591 -1.528446 O -3.633482 -0.012133 -2.658714 N -4.606704 -1.265220 -1.080183 H -4.639858 -1.339553 -0.070626 C -5.846619 -1.165243 -1.852569 H -6.660462 -1.126805 -1.128665 H -5.941427 -0.241748 -2.437910 H -5.947557 -2.081270 -2.445058 NMA-30water-NPT-pos-1_03034 FINAL SINGLE POINT ENERGY -248.228971936557 Magnitude (Debye) : 3.99784 C -2.297864 -0.653307 -0.779824 H -1.789253 -1.566175 -0.920978 H -2.495220 -0.568560 0.320278 H -1.602533 0.094601 -1.116174 C -3.545734 -0.581762 -1.524592 O -3.622226 -0.019024 -2.660243 N -4.608597 -1.265031 -1.074991 H -4.633381 -1.357810 -0.079554 C -5.847380 -1.163218 -1.849927 H -6.646111 -1.138738 -1.126549 H -5.945301 -0.241812 -2.416159 H -5.934709 -2.083709 -2.454565 NMA-30water-NPT-pos-1_03035 FINAL SINGLE POINT ENERGY -248.230602049205 Magnitude (Debye) : 4.03061 C -2.291750 -0.648799 -0.780334 H -1.789094 -1.571538 -0.941363 H -2.460891 -0.562808 0.298790 H -1.621772 0.111340 -1.110745 C -3.544168 -0.584567 -1.523344 O -3.610584 -0.026164 -2.660888 N -4.610280 -1.264144 -1.070095 H -4.630044 -1.380781 -0.083694 C -5.848229 -1.161780 -1.846768 H -6.636203 -1.152923 -1.122998 H -5.945557 -0.242383 -2.396961 H -5.921268 -2.077292 -2.464007 NMA-30water-NPT-pos-1_03036 FINAL SINGLE POINT ENERGY -248.232493221636 Magnitude (Debye) : 4.05063 C -2.285593 -0.644112 -0.779675 H -1.786790 -1.586402 -0.964050 H -2.426166 -0.556618 0.275473 H -1.638136 0.135114 -1.106513 C -3.543565 -0.587022 -1.524566 O -3.598611 -0.033564 -2.660674 N -4.611610 -1.262472 -1.065765 H -4.629790 -1.408528 -0.080431 C -5.848916 -1.161197 -1.843106 H -6.633060 -1.169485 -1.116657 H -5.942532 -0.240644 -2.382023 H -5.907610 -2.061972 -2.473054 NMA-30water-NPT-pos-1_03037 FINAL SINGLE POINT ENERGY -248.233789615426 Magnitude (Debye) : 4.05424 C -2.279184 -0.639733 -0.778636 H -1.784306 -1.604167 -0.987962 H -2.393248 -0.550226 0.259107 H -1.650504 0.165125 -1.104614 C -3.543826 -0.589189 -1.527930 O -3.586354 -0.041195 -2.659706 N -4.612476 -1.259980 -1.061968 H -4.632160 -1.440486 -0.071344 C -5.849306 -1.161482 -1.838845 H -6.637067 -1.188371 -1.107795 H -5.936691 -0.234905 -2.371914 H -5.894211 -2.039683 -2.482386 NMA-30water-NPT-pos-1_03038 FINAL SINGLE POINT ENERGY -248.234445225020 Magnitude (Debye) : 4.03989 C -2.272265 -0.635978 -0.778038 H -1.783509 -1.617989 -1.011717 H -2.363752 -0.543930 0.257127 H -1.659558 0.198329 -1.105180 C -3.544776 -0.591171 -1.532949 O -3.573862 -0.048985 -2.658173 N -4.612815 -1.256704 -1.058429 H -4.636386 -1.475297 -0.061360 C -5.849410 -1.162388 -1.833812 H -6.646606 -1.209268 -1.098372 H -5.928575 -0.225314 -2.365760 H -5.881546 -2.013835 -2.493546 NMA-30water-NPT-pos-1_03039 FINAL SINGLE POINT ENERGY -248.234849032788 Magnitude (Debye) : 4.00957 C -2.264683 -0.632884 -0.778303 H -1.785347 -1.622786 -1.033996 H -2.338324 -0.538361 0.271195 H -1.666999 0.230418 -1.107555 C -3.546199 -0.593100 -1.539014 O -3.561203 -0.056837 -2.656347 N -4.612631 -1.252745 -1.054816 H -4.641492 -1.511093 -0.056102 C -5.849356 -1.163497 -1.827849 H -6.658876 -1.231587 -1.091234 H -5.918818 -0.213680 -2.361538 H -5.869996 -1.988316 -2.508423 NMA-30water-NPT-pos-1_03040 FINAL SINGLE POINT ENERGY -248.234965491036 Magnitude (Debye) : 3.96882 C -2.256468 -0.630260 -0.779280 H -1.789634 -1.616086 -1.053819 H -2.316877 -0.534557 0.295931 H -1.674553 0.257212 -1.110746 C -3.547867 -0.595133 -1.545452 O -3.548465 -0.064630 -2.654569 N -4.612001 -1.248228 -1.050908 H -4.646428 -1.546034 -0.059595 C -5.849309 -1.164410 -1.820925 H -6.670983 -1.254566 -1.089017 H -5.908180 -0.202549 -2.356775 H -5.859769 -1.966111 -2.528304 NMA-30water-NPT-pos-1_03041 FINAL SINGLE POINT ENERGY -248.234628007861 Magnitude (Debye) : 3.92639 C -2.247823 -0.627779 -0.780463 H -1.795072 -1.598248 -1.070760 H -2.299109 -0.533643 0.322334 H -1.683306 0.275714 -1.113840 C -3.549559 -0.597436 -1.551576 O -3.535754 -0.072236 -2.653222 N -4.611053 -1.243266 -1.046672 H -4.650190 -1.578822 -0.073151 C -5.849394 -1.164906 -1.813218 H -6.680783 -1.277430 -1.093329 H -5.897552 -0.194184 -2.349260 H -5.850887 -1.948179 -2.552869 NMA-30water-NPT-pos-1_03042 FINAL SINGLE POINT ENERGY -248.233816945250 Magnitude (Debye) : 3.89315 C -2.239097 -0.625061 -0.781301 H -1.799352 -1.572410 -1.085126 H -2.284796 -0.536444 0.342066 H -1.693433 0.284696 -1.116272 C -3.551066 -0.600157 -1.556753 O -3.523177 -0.079537 -2.652680 N -4.609942 -1.237927 -1.042274 H -4.651928 -1.609111 -0.095117 C -5.849651 -1.164994 -1.805120 H -6.687335 -1.299541 -1.104374 H -5.887891 -0.189868 -2.337498 H -5.843236 -1.933398 -2.579877 NMA-30water-NPT-pos-1_03043 FINAL SINGLE POINT ENERGY -248.232471047691 Magnitude (Debye) : 3.88105 C -2.230756 -0.621739 -0.781355 H -1.799417 -1.544018 -1.098021 H -2.273823 -0.543311 0.349695 H -1.704180 0.284923 -1.117959 C -3.552187 -0.603402 -1.560470 O -3.510835 -0.086447 -2.653252 N -4.608819 -1.232210 -1.038044 H -4.651011 -1.637752 -0.121257 C -5.850004 -1.164846 -1.797159 H -6.691023 -1.320531 -1.120921 H -5.880148 -0.189579 -2.320912 H -5.836618 -1.919566 -2.605879 NMA-30water-NPT-pos-1_03044 FINAL SINGLE POINT ENERGY -248.231155700625 Magnitude (Debye) : 3.89937 C -2.223308 -0.617566 -0.780363 H -1.792127 -1.519365 -1.111058 H -2.266115 -0.554127 0.343336 H -1.713979 0.279117 -1.119334 C -3.552717 -0.607205 -1.562396 O -3.498801 -0.092919 -2.655129 N -4.607805 -1.226054 -1.034373 H -4.647024 -1.666584 -0.146035 C -5.850263 -1.164685 -1.789869 H -6.693390 -1.340376 -1.140583 H -5.875175 -0.191951 -2.299850 H -5.830766 -1.904616 -2.627399 NMA-30water-NPT-pos-1_03045 FINAL SINGLE POINT ENERGY -248.230649999887 Magnitude (Debye) : 3.95023 C -2.217185 -0.612589 -0.778325 H -1.775456 -1.502967 -1.125538 H -2.261592 -0.568397 0.324777 H -1.720737 0.271518 -1.121248 C -3.552440 -0.611511 -1.562421 O -3.487124 -0.098964 -2.658353 N -4.606985 -1.219401 -1.031536 H -4.639687 -1.697494 -0.164992 C -5.850170 -1.164717 -1.783672 H -6.696597 -1.359364 -1.160397 H -5.873678 -0.194496 -2.275424 H -5.825335 -1.887371 -2.641916 NMA-30water-NPT-pos-1_03046 FINAL SINGLE POINT ENERGY -248.230651417446 Magnitude (Debye) : 4.02519 C -2.212610 -0.607241 -0.775614 H -1.749657 -1.495162 -1.141467 H -2.260158 -0.585379 0.299511 H -1.722434 0.266752 -1.124622 C -3.551133 -0.616184 -1.560665 O -3.475832 -0.104644 -2.662820 N -4.606413 -1.212302 -1.029521 H -4.628773 -1.730952 -0.177189 C -5.849495 -1.165080 -1.778802 H -6.702496 -1.377920 -1.177653 H -5.876196 -0.194172 -2.249170 H -5.819920 -1.867806 -2.648437 NMA-30water-NPT-pos-1_03047 FINAL SINGLE POINT ENERGY -248.230143668155 Magnitude (Debye) : 4.10715 C -2.209519 -0.602175 -0.773009 H -1.717353 -1.492208 -1.157342 H -2.261716 -0.604290 0.276149 H -1.718010 0.268101 -1.129816 C -3.548579 -0.621020 -1.557452 O -3.464952 -0.110070 -2.668307 N -4.606117 -1.204967 -1.028015 H -4.614197 -1.765240 -0.185516 C -5.848143 -1.165806 -1.775267 H -6.711583 -1.396299 -1.190700 H -5.883099 -0.188353 -2.222511 H -5.814081 -1.847001 -2.647709 NMA-30water-NPT-pos-1_03048 FINAL SINGLE POINT ENERGY -248.229192006911 Magnitude (Debye) : 4.17743 C -2.207605 -0.597930 -0.771481 H -1.682451 -1.488730 -1.170920 H -2.266130 -0.624520 0.263969 H -1.708107 0.276091 -1.136019 C -3.544597 -0.625780 -1.553256 O -3.454518 -0.115380 -2.674521 N -4.606094 -1.197702 -1.026570 H -4.596209 -1.797212 -0.194601 C -5.846206 -1.166775 -1.772872 H -6.722501 -1.414357 -1.199262 H -5.894572 -0.175949 -2.196255 H -5.807389 -1.826932 -2.642178 NMA-30water-NPT-pos-1_03049 FINAL SINGLE POINT ENERGY -248.228759416648 Magnitude (Debye) : 4.22251 C -2.206436 -0.594739 -0.771728 H -1.648835 -1.480183 -1.180181 H -2.273071 -0.645636 0.268145 H -1.695015 0.288559 -1.141230 C -3.539080 -0.630218 -1.548635 O -3.444582 -0.120730 -2.681144 N -4.606309 -1.190799 -1.024796 H -4.575468 -1.823772 -0.208327 C -5.843948 -1.167695 -1.771299 H -6.732495 -1.431584 -1.204105 H -5.910550 -0.158085 -2.170412 H -5.799479 -1.810055 -2.635558 NMA-30water-NPT-pos-1_03050 FINAL SINGLE POINT ENERGY -248.228861117782 Magnitude (Debye) : 4.23679 C -2.205608 -0.592579 -0.773776 H -1.619494 -1.464060 -1.183891 H -2.281813 -0.667034 0.286129 H -1.681846 0.302081 -1.142912 C -3.532022 -0.634112 -1.544166 O -3.435205 -0.126273 -2.687866 N -4.606693 -1.184441 -1.022478 H -4.552930 -1.843051 -0.228468 C -5.841705 -1.168166 -1.770212 H -6.738465 -1.447378 -1.206379 H -5.930636 -0.137803 -2.144489 H -5.790106 -1.798586 -2.631844 NMA-30water-NPT-pos-1_03051 FINAL SINGLE POINT ENERGY -248.228946569281 Magnitude (Debye) : 4.22175 C -2.204828 -0.591301 -0.777045 H -1.596081 -1.440176 -1.181813 H -2.291304 -0.687666 0.309461 H -1.671552 0.313564 -1.138823 C -3.523527 -0.637281 -1.540386 O -3.426440 -0.132145 -2.694405 N -4.607140 -1.178653 -1.019609 H -4.529645 -1.855027 -0.254349 C -5.839775 -1.167820 -1.769371 H -6.737985 -1.461361 -1.207036 H -5.954070 -0.118992 -2.118006 H -5.779206 -1.793537 -2.633823 NMA-30water-NPT-pos-1_03052 FINAL SINGLE POINT ENERGY -248.228735325501 Magnitude (Debye) : 4.18488 C -2.203959 -0.590696 -0.780714 H -1.578662 -1.410569 -1.174766 H -2.300483 -0.706239 0.328774 H -1.666272 0.321199 -1.127562 C -3.513799 -0.639602 -1.537753 O -3.418318 -0.138452 -2.700521 N -4.607504 -1.173285 -1.016375 H -4.506532 -1.861688 -0.283120 C -5.838327 -1.166452 -1.768715 H -6.729937 -1.473611 -1.206499 H -5.979805 -0.105163 -2.090894 H -5.766964 -1.794019 -2.641841 NMA-30water-NPT-pos-1_03053 FINAL SINGLE POINT ENERGY -248.228359007856 Magnitude (Debye) : 4.13612 C -2.203014 -0.590515 -0.784002 H -1.565623 -1.379187 -1.164566 H -2.308566 -0.721608 0.337255 H -1.667031 0.324810 -1.108742 C -3.503125 -0.641011 -1.536630 O -3.410829 -0.145262 -2.706019 N -4.607608 -1.168046 -1.013096 H -4.484210 -1.866624 -0.310584 C -5.837354 -1.164071 -1.768359 H -6.714725 -1.484763 -1.204552 H -6.006666 -0.098562 -2.063631 H -5.753831 -1.797415 -2.653781 NMA-30water-NPT-pos-1_03054 FINAL SINGLE POINT ENERGY -248.228276180887 Magnitude (Debye) : 4.08441 C -2.202139 -0.590497 -0.786283 H -1.553949 -1.351157 -1.153762 H -2.315174 -0.733058 0.331767 H -1.673675 0.325837 -1.082943 C -3.491847 -0.641508 -1.537266 O -3.403932 -0.152599 -2.710760 N -4.607253 -1.162596 -1.010105 H -4.463023 -1.873725 -0.332753 C -5.836679 -1.160854 -1.768501 H -6.694144 -1.495981 -1.200398 H -6.033554 -0.099696 -2.037174 H -5.740459 -1.800346 -2.666242 NMA-30water-NPT-pos-1_03055 FINAL SINGLE POINT ENERGY -248.228995810391 Magnitude (Debye) : 4.03256 C -2.201539 -0.590456 -0.787169 H -1.540255 -1.331265 -1.144975 H -2.320384 -0.740481 0.312955 H -1.684997 0.327027 -1.051508 C -3.480336 -0.641149 -1.539801 O -3.397566 -0.160449 -2.714678 N -4.606224 -1.156701 -1.007611 H -4.443376 -1.885187 -0.347764 C -5.836022 -1.157091 -1.769307 H -6.670839 -1.508775 -1.192932 H -6.059656 -0.107228 -2.012801 H -5.727575 -1.799756 -2.675998 NMA-30water-NPT-pos-1_03056 FINAL SINGLE POINT ENERGY -248.230237101364 Magnitude (Debye) : 3.97664 C -2.201317 -0.590384 -0.786623 H -1.522538 -1.321895 -1.139940 H -2.324771 -0.744521 0.285204 H -1.699099 0.331721 -1.016240 C -3.468964 -0.640053 -1.544255 O -3.391668 -0.168759 -2.717793 N -4.604290 -1.150329 -1.005621 H -4.426100 -1.900173 -0.356800 C -5.835087 -1.153135 -1.770820 H -6.647373 -1.524602 -1.181263 H -6.084600 -0.118233 -1.991866 H -5.715846 -1.793631 -2.680972 NMA-30water-NPT-pos-1_03057 FINAL SINGLE POINT ENERGY -248.231063353571 Magnitude (Debye) : 3.90932 C -2.201336 -0.590449 -0.785029 H -1.501514 -1.321783 -1.138866 H -2.329415 -0.746661 0.256401 H -1.714034 0.342683 -0.978994 C -3.458074 -0.638383 -1.550531 O -3.386182 -0.177448 -2.720214 N -4.601224 -1.143619 -1.004005 H -4.412403 -1.915415 -0.363134 C -5.833669 -1.149360 -1.772904 H -6.625225 -1.544344 -1.165368 H -6.108490 -0.128915 -1.975515 H -5.705754 -1.781306 -2.680694 NMA-30water-NPT-pos-1_03058 FINAL SINGLE POINT ENERGY -248.231277109863 Magnitude (Debye) : 3.82567 C -2.201214 -0.590849 -0.783099 H -1.480268 -1.326758 -1.140655 H -2.335772 -0.749062 0.236465 H -1.728551 0.360782 -0.941313 C -3.447968 -0.636344 -1.558408 O -3.381076 -0.186407 -2.722153 N -4.596869 -1.136753 -1.002624 H -4.403422 -1.927107 -0.370246 C -5.831729 -1.146090 -1.775234 H -6.604308 -1.567889 -1.146507 H -6.131722 -0.135833 -1.964365 H -5.697523 -1.763527 -2.676416 NMA-30water-NPT-pos-1_03059 FINAL SINGLE POINT ENERGY -248.231920731474 Magnitude (Debye) : 3.72688 C -2.200484 -0.591646 -0.781505 H -1.462598 -1.331775 -1.143680 H -2.345164 -0.753877 0.233355 H -1.742475 0.384331 -0.904278 C -3.438888 -0.634163 -1.567538 O -3.376334 -0.195507 -2.723916 N -4.591174 -1.129851 -1.001429 H -4.399777 -1.932554 -0.380423 C -5.829394 -1.143487 -1.777338 H -6.583337 -1.594111 -1.127053 H -6.154576 -0.137273 -1.958285 H -5.691060 -1.742303 -2.670976 NMA-30water-NPT-pos-1_03060 FINAL SINGLE POINT ENERGY -248.233138759250 Magnitude (Debye) : 3.62043 C -2.198796 -0.592752 -0.780401 H -1.451450 -1.332680 -1.146459 H -2.358005 -0.762258 0.248060 H -1.756470 0.409620 -0.868607 C -3.431008 -0.632082 -1.577453 O -3.371948 -0.204605 -2.725881 N -4.584203 -1.122910 -1.000494 H -4.401343 -1.931022 -0.394161 C -5.826887 -1.141492 -1.778691 H -6.560737 -1.621263 -1.109818 H -6.176818 -0.133938 -1.956384 H -5.685964 -1.720436 -2.668232 NMA-30water-NPT-pos-1_03061 FINAL SINGLE POINT ENERGY -248.233740524969 Magnitude (Debye) : 3.51846 C -2.196047 -0.593992 -0.779308 H -1.448055 -1.327115 -1.148041 H -2.373442 -0.773983 0.273779 H -1.771415 0.432245 -0.834857 C -3.424412 -0.630336 -1.587582 O -3.367895 -0.213543 -2.728462 N -4.576116 -1.115793 -1.000015 H -4.407249 -1.923966 -0.410124 C -5.824413 -1.139879 -1.778846 H -6.535460 -1.647540 -1.097267 H -6.197621 -0.128471 -1.957242 H -5.681672 -1.700616 -2.671825 NMA-30water-NPT-pos-1_03062 FINAL SINGLE POINT ENERGY -248.233131930640 Magnitude (Debye) : 3.43614 C -2.192404 -0.595147 -0.777453 H -1.451606 -1.314828 -1.148216 H -2.389828 -0.788021 0.300402 H -1.787867 0.448449 -0.803554 C -3.419093 -0.629133 -1.597315 O -3.364126 -0.222163 -2.732054 N -4.567131 -1.108254 -1.000270 H -4.416039 -1.914684 -0.425522 C -5.822059 -1.138401 -1.777592 H -6.507443 -1.671576 -1.090951 H -6.215846 -0.124180 -1.959249 H -5.677713 -1.684306 -2.683499 NMA-30water-NPT-pos-1_03063 FINAL SINGLE POINT ENERGY -248.231868909864 Magnitude (Debye) : 3.38885 C -2.188258 -0.595965 -0.774137 H -1.459262 -1.297621 -1.147623 H -2.405436 -0.803273 0.319200 H -1.805784 0.456019 -0.775187 C -3.414949 -0.628634 -1.606075 O -3.360575 -0.230317 -2.736990 N -4.557493 -1.100020 -1.001540 H -4.426060 -1.907150 -0.437090 C -5.819739 -1.136919 -1.775047 H -6.477710 -1.692776 -1.091203 H -6.230463 -0.123814 -1.960898 H -5.673919 -1.671153 -2.702006 NMA-30water-NPT-pos-1_03064 FINAL SINGLE POINT ENERGY -248.230778613975 Magnitude (Debye) : 3.38771 C -2.184159 -0.596205 -0.768907 H -1.466612 -1.278894 -1.147690 H -2.418906 -0.818971 0.324880 H -1.824483 0.454751 -0.750136 C -3.411804 -0.628929 -1.613418 O -3.357171 -0.237891 -2.743498 N -4.547452 -1.090941 -1.004000 H -4.435916 -1.903995 -0.442585 C -5.817215 -1.135418 -1.771627 H -6.448234 -1.711465 -1.097120 H -6.240896 -0.128801 -1.960967 H -5.670390 -1.659421 -2.723574 NMA-30water-NPT-pos-1_03065 FINAL SINGLE POINT ENERGY -248.230270698845 Magnitude (Debye) : 3.43455 C -2.180701 -0.595725 -0.761610 H -1.468900 -1.262465 -1.150180 H -2.429457 -0.834837 0.315919 H -1.842698 0.446589 -0.728581 C -3.409419 -0.630021 -1.619108 O -3.353850 -0.244819 -2.751662 N -4.537253 -1.081120 -1.007624 H -4.444710 -1.904736 -0.442002 C -5.814158 -1.133964 -1.767892 H -6.421547 -1.728795 -1.106807 H -6.247225 -0.138951 -1.958607 H -5.667282 -1.647042 -2.743540 NMA-30water-NPT-pos-1_03066 FINAL SINGLE POINT ENERGY -248.230085112426 Magnitude (Debye) : 3.52129 C -2.178338 -0.594614 -0.752461 H -1.463007 -1.250732 -1.156260 H -2.437007 -0.851187 0.294467 H -1.858749 0.435425 -0.710453 C -3.407506 -0.631819 -1.623163 O -3.350567 -0.251096 -2.761417 N -4.527154 -1.070904 -1.012191 H -4.451903 -1.905910 -0.437421 C -5.810232 -1.132667 -1.764378 H -6.400122 -1.746330 -1.117973 H -6.250253 -0.152483 -1.953359 H -5.664606 -1.632481 -2.757972 NMA-30water-NPT-pos-1_03067 FINAL SINGLE POINT ENERGY -248.229462776765 Magnitude (Debye) : 3.63201 C -2.177218 -0.593231 -0.742107 H -1.449054 -1.243261 -1.165583 H -2.442306 -0.869075 0.266229 H -1.870858 0.426286 -0.695430 C -3.405742 -0.634144 -1.625859 O -3.347310 -0.256772 -2.772563 N -4.517459 -1.060748 -1.017383 H -4.457045 -1.903010 -0.431658 C -5.805193 -1.131687 -1.761456 H -6.385585 -1.765301 -1.128771 H -6.251427 -0.166387 -1.945101 H -5.662151 -1.615130 -2.764624 NMA-30water-NPT-pos-1_03068 FINAL SINGLE POINT ENERGY -248.228162706027 Magnitude (Debye) : 3.74847 C -2.177159 -0.592037 -0.731574 H -1.430188 -1.237145 -1.176243 H -2.446930 -0.890353 0.239819 H -1.877675 0.423654 -0.682982 C -3.403788 -0.636750 -1.627678 O -3.344094 -0.261947 -2.784798 N -4.508514 -1.051066 -1.022895 H -4.459667 -1.892515 -0.426874 C -5.798969 -1.131232 -1.759257 H -6.378115 -1.785850 -1.138496 H -6.252526 -0.177224 -1.933903 H -5.659485 -1.595349 -2.763316 NMA-30water-NPT-pos-1_03069 FINAL SINGLE POINT ENERGY -248.227255965459 Magnitude (Debye) : 3.85532 C -2.177768 -0.591311 -0.721990 H -1.410787 -1.228752 -1.185634 H -2.452760 -0.917194 0.224313 H -1.878881 0.429404 -0.672428 C -3.401312 -0.639350 -1.629215 O -3.340948 -0.266744 -2.797763 N -4.500671 -1.042137 -1.028497 H -4.459323 -1.873019 -0.423770 C -5.791683 -1.131482 -1.757668 H -6.376366 -1.806774 -1.147673 H -6.255075 -0.182336 -1.919808 H -5.655986 -1.574336 -2.755964 NMA-30water-NPT-pos-1_03070 FINAL SINGLE POINT ENERGY -248.227594506588 Magnitude (Debye) : 3.94355 C -2.178654 -0.591052 -0.714121 H -1.394650 -1.215326 -1.191438 H -2.460708 -0.950640 0.224630 H -1.875453 0.441783 -0.662966 C -3.398007 -0.641650 -1.631079 O -3.337884 -0.271293 -2.811069 N -4.494222 -1.034056 -1.034069 H -4.455672 -1.845535 -0.421315 C -5.783614 -1.132477 -1.756393 H -6.377990 -1.825989 -1.157499 H -6.259707 -0.181015 -1.902680 H -5.650899 -1.553852 -2.746289 NMA-30water-NPT-pos-1_03071 FINAL SINGLE POINT ENERGY -248.228253127176 Magnitude (Debye) : 4.01133 C -2.179602 -0.591122 -0.708051 H -1.383967 -1.195747 -1.192219 H -2.469680 -0.989064 0.238279 H -1.869342 0.456389 -0.653700 C -3.393628 -0.643383 -1.633796 O -3.334885 -0.275713 -2.824328 N -4.489334 -1.026739 -1.039610 H -4.448543 -1.813199 -0.416874 C -5.775114 -1.134045 -1.755060 H -6.380393 -1.841375 -1.169094 H -6.265859 -0.174865 -1.882272 H -5.643472 -1.535757 -2.738991 NMA-30water-NPT-pos-1_03072 FINAL SINGLE POINT ENERGY -248.228265315081 Magnitude (Debye) : 4.06282 C -2.180609 -0.591387 -0.703327 H -1.378954 -1.170641 -1.187694 H -2.477118 -1.028396 0.257376 H -1.862810 0.468280 -0.643720 C -3.388029 -0.644344 -1.637758 O -3.331901 -0.280099 -2.837186 N -4.486025 -1.019981 -1.045209 H -4.437963 -1.780210 -0.406927 C -5.766532 -1.135872 -1.753372 H -6.381406 -1.851526 -1.182983 H -6.272055 -0.167080 -1.858506 H -5.633188 -1.521339 -2.738206 NMA-30water-NPT-pos-1_03073 FINAL SINGLE POINT ENERGY -248.228119321096 Magnitude (Debye) : 4.10453 C -2.181823 -0.591727 -0.699336 H -1.377842 -1.142162 -1.178802 H -2.480497 -1.063929 0.273405 H -1.857876 0.473707 -0.632190 C -3.381199 -0.644406 -1.643193 O -3.328865 -0.284515 -2.849355 N -4.484164 -1.013589 -1.050956 H -4.424199 -1.749896 -0.388628 C -5.758133 -1.137625 -1.751251 H -6.379719 -1.856197 -1.198899 H -6.276555 -0.161153 -1.831734 H -5.620016 -1.510677 -2.745676 NMA-30water-NPT-pos-1_03074 FINAL SINGLE POINT ENERGY -248.228524325377 Magnitude (Debye) : 4.14029 C -2.183473 -0.592022 -0.695570 H -1.377229 -1.113524 -1.167537 H -2.478287 -1.091874 0.280244 H -1.856000 0.470969 -0.618407 C -3.373266 -0.643531 -1.650173 O -3.325711 -0.288996 -2.860628 N -4.483480 -1.007527 -1.056815 H -4.407868 -1.722761 -0.361726 C -5.750059 -1.139061 -1.748913 H -6.375061 -1.856449 -1.215827 H -6.277970 -0.159768 -1.802821 H -5.604528 -1.502517 -2.759893 NMA-30water-NPT-pos-1_03075 FINAL SINGLE POINT ENERGY -248.229467854946 Magnitude (Debye) : 4.16871 C -2.185793 -0.592183 -0.691723 H -1.373067 -1.088138 -1.156389 H -2.470198 -1.110068 0.275021 H -1.857944 0.460621 -0.601804 C -3.364482 -0.641766 -1.658622 O -3.322382 -0.293553 -2.870891 N -4.483582 -1.001938 -1.062575 H -4.390031 -1.696286 -0.329254 C -5.742337 -1.140047 -1.746788 H -6.368147 -1.854489 -1.232208 H -6.275670 -0.164148 -1.773042 H -5.587776 -1.494818 -2.776944 NMA-30water-NPT-pos-1_03076 FINAL SINGLE POINT ENERGY -248.230652700470 Magnitude (Debye) : 4.18490 C -2.188911 -0.592219 -0.687780 H -1.362375 -1.068433 -1.147371 H -2.457113 -1.118247 0.258137 H -1.863743 0.445308 -0.581946 C -3.355188 -0.639226 -1.668349 O -3.318846 -0.298176 -2.880127 N -4.484006 -0.997025 -1.067929 H -4.372105 -1.666731 -0.296236 C -5.734924 -1.140552 -1.745365 H -6.360321 -1.853191 -1.246311 H -6.269983 -0.173843 -1.743864 H -5.571015 -1.485542 -2.792338 NMA-30water-NPT-pos-1_03077 FINAL SINGLE POINT ENERGY -248.231492787975 Magnitude (Debye) : 4.18380 C -2.192719 -0.592255 -0.684082 H -1.344897 -1.054903 -1.141097 H -2.440996 -1.118290 0.233282 H -1.872763 0.429251 -0.558540 C -3.345776 -0.636073 -1.679065 O -3.315098 -0.302847 -2.888409 N -4.484265 -0.992920 -1.072608 H -4.355615 -1.631195 -0.267573 C -5.727781 -1.140651 -1.745041 H -6.352898 -1.855283 -1.256767 H -6.262205 -0.186844 -1.716714 H -5.555436 -1.473236 -2.802552 NMA-30water-NPT-pos-1_03078 FINAL SINGLE POINT ENERGY -248.231424229377 Magnitude (Debye) : 4.16288 C -2.196838 -0.592431 -0.681333 H -1.323367 -1.046109 -1.136660 H -2.424722 -1.114339 0.207313 H -1.883971 0.417177 -0.531479 C -3.336641 -0.632502 -1.690409 O -3.311148 -0.307533 -2.895889 N -4.483901 -0.989614 -1.076486 H -4.341869 -1.588693 -0.246415 C -5.720929 -1.140536 -1.746011 H -6.346398 -1.862411 -1.263100 H -6.254365 -0.200085 -1.692746 H -5.541964 -1.457254 -2.805848 NMA-30water-NPT-pos-1_03079 FINAL SINGLE POINT ENERGY -248.230938801972 Magnitude (Debye) : 4.12418 C -2.200718 -0.592742 -0.680418 H -1.302112 -1.039589 -1.132376 H -2.411569 -1.112144 0.188973 H -1.896438 0.412654 -0.500974 C -3.328139 -0.628712 -1.701959 O -3.307008 -0.312194 -2.902758 N -4.482516 -0.986956 -1.079628 H -4.331705 -1.540310 -0.233272 C -5.714473 -1.140476 -1.748223 H -6.340138 -1.874587 -1.265953 H -6.248718 -0.210355 -1.672710 H -5.531118 -1.437772 -2.802556 NMA-30water-NPT-pos-1_03080 FINAL SINGLE POINT ENERGY -248.231350814670 Magnitude (Debye) : 4.07535 C -2.203811 -0.593006 -0.682010 H -1.285218 -1.032909 -1.126668 H -2.404132 -1.116733 0.185127 H -1.909867 0.416491 -0.467739 C -3.320555 -0.624898 -1.713247 O -3.302669 -0.316776 -2.909225 N -4.479795 -0.984670 -1.082310 H -4.325327 -1.488839 -0.225705 C -5.708589 -1.140704 -1.751378 H -6.332471 -1.890355 -1.266839 H -6.247013 -0.215499 -1.656952 H -5.522936 -1.415682 -2.795044 NMA-30water-NPT-pos-1_03081 FINAL SINGLE POINT ENERGY -248.232473172050 Magnitude (Debye) : 4.02836 C -2.205748 -0.593035 -0.686121 H -1.275277 -1.024339 -1.118627 H -2.403210 -1.129307 0.196050 H -1.924742 0.426354 -0.433109 C -3.314089 -0.621232 -1.723793 O -3.298100 -0.321218 -2.915494 N -4.475533 -0.982420 -1.084985 H -4.322328 -1.437991 -0.218829 C -5.703482 -1.141300 -1.754984 H -6.321510 -1.907530 -1.267597 H -6.249873 -0.215338 -1.645556 H -5.516997 -1.392366 -2.787339 NMA-30water-NPT-pos-1_03082 FINAL SINGLE POINT ENERGY -248.233034914978 Magnitude (Debye) : 3.99654 C -2.206418 -0.592761 -0.692049 H -1.272815 -1.013143 -1.108224 H -2.407817 -1.146681 0.214925 H -1.941959 0.437918 -0.398950 C -3.308865 -0.617868 -1.733149 O -3.293265 -0.325456 -2.921748 N -4.469644 -0.979907 -1.088160 H -4.322036 -1.391000 -0.207212 C -5.699344 -1.142153 -1.758474 H -6.305855 -1.924039 -1.269841 H -6.256670 -0.211708 -1.638481 H -5.512596 -1.369336 -2.784135 NMA-30water-NPT-pos-1_03083 FINAL SINGLE POINT ENERGY -248.232748703025 Magnitude (Debye) : 3.99112 C -2.205952 -0.592163 -0.698768 H -1.276131 -0.999625 -1.096345 H -2.416201 -1.163897 0.232304 H -1.962284 0.446652 -0.367340 C -3.304934 -0.614924 -1.740953 O -3.288134 -0.329431 -2.928138 N -4.462144 -0.976988 -1.092162 H -4.324089 -1.349079 -0.188100 C -5.696286 -1.143030 -1.761395 H -6.285051 -1.938541 -1.274616 H -6.265939 -0.207601 -1.635595 H -5.509081 -1.347757 -2.789011 NMA-30water-NPT-pos-1_03084 FINAL SINGLE POINT ENERGY -248.232186638814 Magnitude (Debye) : 4.01829 C -2.204682 -0.591187 -0.705322 H -1.281535 -0.984976 -1.084653 H -2.426697 -1.176829 0.240367 H -1.985987 0.449210 -0.340182 C -3.302271 -0.612477 -1.746974 O -3.282698 -0.333101 -2.934766 N -4.453135 -0.973704 -1.096972 H -4.328708 -1.311029 -0.163643 C -5.694276 -1.143674 -1.763590 H -6.259712 -1.950755 -1.282237 H -6.276021 -0.206023 -1.636604 H -5.506201 -1.328109 -2.802608 NMA-30water-NPT-pos-1_03085 FINAL SINGLE POINT ENERGY -248.231786153126 Magnitude (Debye) : 4.07838 C -2.203067 -0.589753 -0.711018 H -1.284225 -0.970835 -1.075177 H -2.438051 -1.183232 0.234579 H -2.012733 0.444149 -0.318861 C -3.300767 -0.610551 -1.751158 O -3.276970 -0.336445 -2.941666 N -4.442831 -0.970208 -1.102298 H -4.336317 -1.274443 -0.139688 C -5.693125 -1.143865 -1.765255 H -6.231395 -1.961524 -1.292304 H -6.285585 -0.209128 -1.640958 H -5.504207 -1.310257 -2.822155 NMA-30water-NPT-pos-1_03086 FINAL SINGLE POINT ENERGY -248.231933430405 Magnitude (Debye) : 4.16609 C -2.201550 -0.587825 -0.715508 H -1.280040 -0.958533 -1.069599 H -2.449491 -1.182895 0.213841 H -2.041627 0.432177 -0.303992 C -3.300231 -0.609113 -1.753644 O -3.270996 -0.339468 -2.948803 N -4.431591 -0.966656 -1.107786 H -4.346993 -1.237223 -0.122442 C -5.692530 -1.143441 -1.766834 H -6.202231 -1.972556 -1.303887 H -6.293955 -0.217778 -1.647809 H -5.503625 -1.293838 -2.842833 NMA-30water-NPT-pos-1_03087 FINAL SINGLE POINT ENERGY -248.232349147449 Magnitude (Debye) : 4.27096 C -2.200370 -0.585480 -0.718854 H -1.267532 -0.948276 -1.068483 H -2.460786 -1.177629 0.180352 H -2.071360 0.416132 -0.295250 C -3.300393 -0.608081 -1.754755 O -3.264843 -0.342201 -2.956073 N -4.419913 -0.963157 -1.113197 H -4.360257 -1.198332 -0.115807 C -5.692142 -1.142336 -1.768824 H -6.174353 -1.985770 -1.315915 H -6.301243 -0.231424 -1.656025 H -5.504910 -1.278606 -2.859809 NMA-30water-NPT-pos-1_03088 FINAL SINGLE POINT ENERGY -248.231721648919 Magnitude (Debye) : 4.37793 C -2.199454 -0.582884 -0.721538 H -1.248817 -0.938906 -1.071011 H -2.472356 -1.171249 0.139443 H -2.100418 0.400569 -0.291367 C -3.300911 -0.607322 -1.754959 O -3.258588 -0.344688 -2.963315 N -4.408379 -0.959766 -1.118475 H -4.375187 -1.157807 -0.120187 C -5.691619 -1.140623 -1.771605 H -6.149255 -2.002372 -1.327666 H -6.308315 -0.248250 -1.664253 H -5.508198 -1.264571 -2.869717 NMA-30water-NPT-pos-1_03089 FINAL SINGLE POINT ENERGY -248.229284716377 Magnitude (Debye) : 4.47129 C -2.198469 -0.580187 -0.724343 H -1.228419 -0.928491 -1.075453 H -2.485290 -1.169197 0.098870 H -2.127378 0.390671 -0.290433 C -3.301379 -0.606673 -1.754805 O -3.252297 -0.346978 -2.970326 N -4.397588 -0.956496 -1.123759 H -4.390692 -1.116457 -0.132357 C -5.690666 -1.138543 -1.775342 H -6.127414 -2.022078 -1.339098 H -6.316573 -0.265612 -1.671040 H -5.513212 -1.251965 -2.871360 NMA-30water-NPT-pos-1_03090 FINAL SINGLE POINT ENERGY -248.226387977683 Magnitude (Debye) : 4.53938 C -2.196998 -0.577416 -0.728052 H -1.211135 -0.915224 -1.079954 H -2.500820 -1.176987 0.066507 H -2.151217 0.390334 -0.290615 C -3.301364 -0.605954 -1.754856 O -3.246020 -0.349114 -2.976894 N -4.388100 -0.953344 -1.129333 H -4.405814 -1.075366 -0.146304 C -5.689069 -1.136450 -1.779963 H -6.108406 -2.043050 -1.350796 H -6.327459 -0.280845 -1.675001 H -5.519280 -1.241150 -2.865884 NMA-30water-NPT-pos-1_03091 FINAL SINGLE POINT ENERGY -248.224848232560 Magnitude (Debye) : 4.57720 C -2.194778 -0.574509 -0.733024 H -1.200346 -0.898058 -1.083149 H -2.519008 -1.197250 0.046442 H -2.171444 0.400242 -0.290962 C -3.300461 -0.604998 -1.755626 O -3.239793 -0.351126 -2.982831 N -4.380392 -0.950316 -1.135492 H -4.419934 -1.035349 -0.155502 C -5.686736 -1.134688 -1.785193 H -6.091387 -2.062591 -1.363580 H -6.341749 -0.292287 -1.675030 H -5.525439 -1.232514 -2.856622 NMA-30water-NPT-pos-1_03092 FINAL SINGLE POINT ENERGY -248.224332344880 Magnitude (Debye) : 4.58467 C -2.191876 -0.571442 -0.738971 H -1.197160 -0.876933 -1.084474 H -2.537645 -1.227603 0.036758 H -2.187981 0.417420 -0.291700 C -3.298344 -0.603671 -1.757516 O -3.233644 -0.353030 -2.988005 N -4.374837 -0.947446 -1.142328 H -4.432671 -0.996616 -0.156358 C -5.683722 -1.133456 -1.790628 H -6.075607 -2.078137 -1.378067 H -6.358947 -0.299989 -1.670507 H -5.530617 -1.226329 -2.848437 NMA-30water-NPT-pos-1_03093 FINAL SINGLE POINT ENERGY -248.223454387978 Magnitude (Debye) : 4.56360 C -2.188674 -0.568247 -0.745184 H -1.200189 -0.852707 -1.084267 H -2.552867 -1.261920 0.031689 H -2.200937 0.436716 -0.293763 C -3.294808 -0.601894 -1.760764 O -3.227588 -0.354825 -2.992356 N -4.371684 -0.944772 -1.149599 H -4.443565 -0.958974 -0.150404 C -5.680200 -1.132770 -1.795863 H -6.060726 -2.088058 -1.394394 H -6.377225 -0.305621 -1.661422 H -5.533905 -1.222600 -2.846288 NMA-30water-NPT-pos-1_03094 FINAL SINGLE POINT ENERGY -248.222197784265 Magnitude (Debye) : 4.51685 C -2.185731 -0.564948 -0.750915 H -1.205849 -0.826897 -1.083671 H -2.560851 -1.293469 0.025385 H -2.210485 0.452937 -0.298066 C -3.289804 -0.599650 -1.765434 O -3.221636 -0.356497 -2.995903 N -4.371039 -0.942290 -1.156844 H -4.451969 -0.922382 -0.142987 C -5.676391 -1.132500 -1.800665 H -6.046916 -2.092097 -1.412155 H -6.394000 -0.311623 -1.648374 H -5.534853 -1.220919 -2.853192 NMA-30water-NPT-pos-1_03095 FINAL SINGLE POINT ENERGY -248.221866116862 Magnitude (Debye) : 4.44897 C -2.183611 -0.561543 -0.755617 H -1.209407 -0.801233 -1.084284 H -2.559008 -1.317080 0.014005 H -2.216867 0.462368 -0.304968 C -3.283464 -0.596988 -1.771411 O -3.215798 -0.358020 -2.998737 N -4.372835 -0.939936 -1.163628 H -4.457264 -0.887267 -0.139960 C -5.672493 -1.132452 -1.805102 H -6.034810 -2.091452 -1.430496 H -6.406775 -0.320193 -1.632430 H -5.533641 -1.220432 -2.868705 NMA-30water-NPT-pos-1_03096 FINAL SINGLE POINT ENERGY -248.223497311148 Magnitude (Debye) : 4.36599 C -2.182695 -0.558045 -0.759042 H -1.206896 -0.777070 -1.087512 H -2.546357 -1.329902 -0.003869 H -2.220433 0.463455 -0.314043 C -3.276085 -0.594017 -1.778437 O -3.210086 -0.359359 -3.001014 N -4.376818 -0.937592 -1.169715 H -4.459167 -0.854409 -0.145134 C -5.668645 -1.132439 -1.809521 H -6.025334 -2.088502 -1.448313 H -6.413829 -0.332564 -1.614900 H -5.530966 -1.219979 -2.889197 NMA-30water-NPT-pos-1_03097 FINAL SINGLE POINT ENERGY -248.226642760322 Magnitude (Debye) : 4.27434 C -2.183003 -0.554511 -0.761278 H -1.197180 -0.754918 -1.093886 H -2.523497 -1.331596 -0.027353 H -2.221650 0.456965 -0.324042 C -3.268090 -0.590891 -1.786138 O -3.204508 -0.360472 -3.002936 N -4.382561 -0.935125 -1.175121 H -4.457888 -0.824618 -0.159207 C -5.664925 -1.132334 -1.814388 H -6.019396 -2.086141 -1.464549 H -6.414606 -0.348681 -1.597084 H -5.527730 -1.218365 -2.909667 NMA-30water-NPT-pos-1_03098 FINAL SINGLE POINT ENERGY -248.229341923942 Magnitude (Debye) : 4.18040 C -2.184145 -0.551020 -0.762751 H -1.182607 -0.734443 -1.102828 H -2.492471 -1.324479 -0.053375 H -2.221079 0.445821 -0.332998 C -3.259961 -0.587790 -1.794067 O -3.199063 -0.361305 -3.004725 N -4.389508 -0.932413 -1.180097 H -4.454108 -0.798404 -0.179601 C -5.661362 -1.132129 -1.820111 H -6.017513 -2.086790 -1.478530 H -6.409842 -0.367203 -1.580051 H -5.524752 -1.214592 -2.925673 NMA-30water-NPT-pos-1_03099 FINAL SINGLE POINT ENERGY -248.229941759777 Magnitude (Debye) : 4.09102 C -2.185450 -0.547579 -0.764157 H -1.167659 -0.714896 -1.113073 H -2.456471 -1.313557 -0.076863 H -2.219323 0.434481 -0.338520 C -3.252187 -0.584897 -1.801744 O -3.193737 -0.361798 -3.006608 N -4.397033 -0.929373 -1.185068 H -4.448814 -0.775776 -0.201033 C -5.657967 -1.131979 -1.826933 H -6.019483 -2.091459 -1.490229 H -6.401426 -0.385773 -1.564492 H -5.522599 -1.208007 -2.934519 NMA-30water-NPT-pos-1_03100 FINAL SINGLE POINT ENERGY -248.229202610863 Magnitude (Debye) : 4.01416 C -2.186205 -0.544055 -0.766288 H -1.156813 -0.695574 -1.123347 H -2.419135 -1.305640 -0.091682 H -2.216972 0.427587 -0.338373 C -3.245218 -0.582389 -1.808702 O -3.188509 -0.361889 -3.008796 N -4.404516 -0.925967 -1.190501 H -4.443058 -0.756316 -0.217286 C -5.654776 -1.132177 -1.834886 H -6.024335 -2.099422 -1.500281 H -6.391964 -0.401583 -1.550710 H -5.521537 -1.198345 -2.935744 NMA-30water-NPT-pos-1_03101 FINAL SINGLE POINT ENERGY -248.229394575561 Magnitude (Debye) : 3.95788 C -2.185889 -0.540231 -0.769726 H -1.152969 -0.676074 -1.132879 H -2.383319 -1.306501 -0.093101 H -2.214554 0.428026 -0.331256 C -3.239444 -0.580412 -1.814528 O -3.183357 -0.361525 -3.011470 N -4.411406 -0.922170 -1.196693 H -4.437712 -0.739658 -0.224194 C -5.651898 -1.133055 -1.843793 H -6.030576 -2.108676 -1.509747 H -6.383998 -0.412219 -1.538801 H -5.521530 -1.185702 -2.931214 NMA-30water-NPT-pos-1_03102 FINAL SINGLE POINT ENERGY -248.230776220697 Magnitude (Debye) : 3.92769 C -2.184316 -0.535994 -0.774519 H -1.156757 -0.656333 -1.141631 H -2.350158 -1.317120 -0.080901 H -2.212513 0.435449 -0.317432 C -3.235175 -0.579077 -1.818901 O -3.178264 -0.360667 -3.014754 N -4.417250 -0.917940 -1.203602 H -4.433388 -0.726081 -0.222116 C -5.649528 -1.134841 -1.853282 H -6.036606 -2.116842 -1.519754 H -6.379099 -0.416508 -1.528993 H -5.522273 -1.170441 -2.924848 NMA-30water-NPT-pos-1_03103 FINAL SINGLE POINT ENERGY -248.231414945462 Magnitude (Debye) : 3.92590 C -2.181603 -0.531424 -0.780123 H -1.166478 -0.636576 -1.150320 H -2.319437 -1.332949 -0.059897 H -2.211199 0.446481 -0.298706 C -3.232634 -0.578444 -1.821629 O -3.173216 -0.359295 -3.018684 N -4.421703 -0.913203 -1.210885 H -4.430525 -0.716610 -0.215523 C -5.647937 -1.137568 -1.862855 H -6.041095 -2.122005 -1.531203 H -6.377365 -0.414938 -1.521923 H -5.523305 -1.153041 -2.921716 NMA-30water-NPT-pos-1_03104 FINAL SINGLE POINT ENERGY -248.230606960143 Magnitude (Debye) : 3.95326 C -2.178061 -0.526676 -0.785694 H -1.178511 -0.617185 -1.160288 H -2.290698 -1.347125 -0.037165 H -2.210857 0.456434 -0.277795 C -3.231960 -0.578521 -1.822684 O -3.168214 -0.357418 -3.023204 N -4.424548 -0.907895 -1.218107 H -4.429457 -0.712507 -0.210192 C -5.647406 -1.141069 -1.872048 H -6.043245 -2.123259 -1.544601 H -6.377661 -0.409351 -1.518623 H -5.524213 -1.133960 -2.926260 NMA-30water-NPT-pos-1_03105 FINAL SINGLE POINT ENERGY -248.229627736098 Magnitude (Debye) : 4.01012 C -2.174082 -0.521869 -0.790425 H -1.188352 -0.598525 -1.173152 H -2.263837 -1.353871 -0.019045 H -2.211615 0.461159 -0.257497 C -3.233196 -0.579258 -1.822204 O -3.163284 -0.355068 -3.028161 N -4.425715 -0.902004 -1.224934 H -4.430408 -0.714682 -0.210522 C -5.648132 -1.145023 -1.880638 H -6.042902 -2.120973 -1.560001 H -6.378351 -0.402166 -1.520204 H -5.524873 -1.113617 -2.940150 NMA-30water-NPT-pos-1_03106 FINAL SINGLE POINT ENERGY -248.229903457978 Magnitude (Debye) : 4.09584 C -2.169995 -0.517064 -0.793754 H -1.192343 -0.580772 -1.190179 H -2.239080 -1.349955 -0.009758 H -2.213473 0.458189 -0.240057 C -3.236280 -0.580554 -1.820472 O -3.158471 -0.352301 -3.033320 N -4.425280 -0.895587 -1.231234 H -4.433444 -0.723414 -0.218166 C -5.650149 -1.149004 -1.888751 H -6.040534 -2.116782 -1.577020 H -6.378042 -0.395599 -1.527467 H -5.525529 -1.092543 -2.961295 NMA-30water-NPT-pos-1_03107 FINAL SINGLE POINT ENERGY -248.231260189515 Magnitude (Debye) : 4.20736 C -2.165940 -0.512300 -0.795477 H -1.189460 -0.563823 -1.211577 H -2.216781 -1.334891 -0.011112 H -2.216325 0.447182 -0.226793 C -3.241026 -0.582266 -1.817873 O -3.153835 -0.349185 -3.038381 N -4.423459 -0.888767 -1.237088 H -4.438464 -0.738342 -0.231685 C -5.653306 -1.152540 -1.896779 H -6.037063 -2.113259 -1.594946 H -6.376033 -0.391152 -1.540612 H -5.526632 -1.071545 -2.984943 NMA-30water-NPT-pos-1_03108 FINAL SINGLE POINT ENERGY -248.232358984755 Magnitude (Debye) : 4.33831 C -2.161818 -0.507594 -0.795789 H -1.181875 -0.547374 -1.236164 H -2.197273 -1.310877 -0.022467 H -2.220005 0.429998 -0.217908 C -3.247111 -0.584214 -1.814836 O -3.149438 -0.345793 -3.043010 N -4.420583 -0.881715 -1.242750 H -4.445236 -0.758653 -0.246954 C -5.657291 -1.155192 -1.905196 H -6.033518 -2.113155 -1.612957 H -6.372503 -0.389376 -1.559109 H -5.528582 -1.051682 -3.005883 NMA-30water-NPT-pos-1_03109 FINAL SINGLE POINT ENERGY -248.231855261895 Magnitude (Debye) : 4.47885 C -2.157391 -0.502914 -0.795267 H -1.173762 -0.531089 -1.261732 H -2.180754 -1.282774 -0.040669 H -2.224364 0.410487 -0.212450 C -3.254087 -0.586192 -1.811801 O -3.145343 -0.342203 -3.046872 N -4.417078 -0.874624 -1.248539 H -4.453447 -0.783464 -0.258587 C -5.661717 -1.156671 -1.914387 H -6.030587 -2.118289 -1.630435 H -6.368509 -0.389854 -1.581707 H -5.531533 -1.034098 -3.020236 NMA-30water-NPT-pos-1_03110 FINAL SINGLE POINT ENERGY -248.229598799703 Magnitude (Debye) : 4.61541 C -2.152441 -0.498140 -0.794778 H -1.169352 -0.514744 -1.285838 H -2.167220 -1.257792 -0.060241 H -2.229344 0.393796 -0.208552 C -3.261406 -0.587981 -1.809179 O -3.141616 -0.338486 -3.049678 N -4.413458 -0.867678 -1.254651 H -4.462714 -0.812195 -0.262550 C -5.666209 -1.156926 -1.924560 H -6.028281 -2.128588 -1.647222 H -6.365805 -0.391381 -1.606604 H -5.535322 -1.019817 -3.026352 NMA-30water-NPT-pos-1_03111 FINAL SINGLE POINT ENERGY -248.227085456882 Magnitude (Debye) : 4.73118 C -2.146884 -0.493070 -0.795241 H -1.171412 -0.498274 -1.306553 H -2.156415 -1.243880 -0.074782 H -2.234971 0.384890 -0.204156 C -3.268463 -0.589355 -1.807326 O -3.138317 -0.334710 -3.051204 N -4.410305 -0.861038 -1.260976 H -4.472475 -0.844613 -0.258727 C -5.670466 -1.156142 -1.935704 H -6.025954 -2.141946 -1.663618 H -6.366400 -0.392408 -1.631743 H -5.539455 -1.009556 -3.025069 NMA-30water-NPT-pos-1_03112 FINAL SINGLE POINT ENERGY -248.225938675686 Magnitude (Debye) : 4.80893 C -2.140835 -0.487545 -0.797231 H -1.180487 -0.481752 -1.322954 H -2.147854 -1.246186 -0.080171 H -2.241225 0.386520 -0.198123 C -3.274645 -0.590103 -1.806511 O -3.135498 -0.330932 -3.051304 N -4.408225 -0.854864 -1.267101 H -4.481911 -0.880439 -0.251155 C -5.674288 -1.154628 -1.947589 H -6.022671 -2.155040 -1.680131 H -6.371885 -0.391727 -1.655246 H -5.543142 -1.003589 -3.019587 NMA-30water-NPT-pos-1_03113 FINAL SINGLE POINT ENERGY -248.225890638361 Magnitude (Debye) : 4.83588 C -2.134614 -0.481616 -0.800646 H -1.194727 -0.465328 -1.335358 H -2.140936 -1.263759 -0.077498 H -2.247855 0.397875 -0.191058 C -3.279414 -0.590046 -1.806897 O -3.133202 -0.327200 -3.049916 N -4.407785 -0.849324 -1.272496 H -4.490058 -0.918935 -0.245662 C -5.677607 -1.152661 -1.959812 H -6.017679 -2.164581 -1.697171 H -6.382767 -0.389139 -1.675816 H -5.545411 -1.001689 -3.014889 NMA-30water-NPT-pos-1_03114 FINAL SINGLE POINT ENERGY -248.225886121964 Magnitude (Debye) : 4.80741 C -2.128723 -0.475536 -0.804795 H -1.210256 -0.449152 -1.345267 H -2.135070 -1.290189 -0.072240 H -2.254326 0.415097 -0.185074 C -3.282386 -0.589058 -1.808512 O -3.131458 -0.323554 -3.047064 N -4.409432 -0.844582 -1.276741 H -4.496063 -0.958915 -0.247149 C -5.680476 -1.150381 -1.971909 H -6.010728 -2.168339 -1.714843 H -6.398179 -0.385696 -1.692968 H -5.545320 -1.003229 -3.016385 NMA-30water-NPT-pos-1_03115 FINAL SINGLE POINT ENERGY -248.226268526610 Magnitude (Debye) : 4.72764 C -2.123735 -0.469605 -0.808812 H -1.222262 -0.433315 -1.354868 H -2.129735 -1.317377 -0.070728 H -2.259959 0.433172 -0.182714 C -3.283397 -0.587083 -1.811227 O -3.130287 -0.320016 -3.042858 N -4.413410 -0.840763 -1.279656 H -4.499419 -0.999083 -0.257972 C -5.683011 -1.147747 -1.983544 H -6.002168 -2.165729 -1.732890 H -6.416160 -0.383303 -1.706982 H -5.542254 -1.007462 -3.027753 NMA-30water-NPT-pos-1_03116 FINAL SINGLE POINT ENERGY -248.228115967753 Magnitude (Debye) : 4.60770 C -2.120117 -0.464063 -0.812037 H -1.226884 -0.417866 -1.365994 H -2.124520 -1.338602 -0.077546 H -2.264148 0.447753 -0.185889 C -3.282527 -0.584134 -1.814745 O -3.129681 -0.316595 -3.037478 N -4.419716 -0.837913 -1.281352 H -4.500063 -1.038452 -0.277383 C -5.685302 -1.144567 -1.994669 H -5.992882 -2.157943 -1.750726 H -6.434308 -0.383947 -1.718648 H -5.536187 -1.013803 -3.049036 NMA-30water-NPT-pos-1_03117 FINAL SINGLE POINT ENERGY -248.231308714281 Magnitude (Debye) : 4.46342 C -2.118050 -0.459067 -0.814215 H -1.223133 -0.402920 -1.378944 H -2.119124 -1.349698 -0.094759 H -2.266539 0.456199 -0.195282 C -3.280062 -0.580296 -1.818614 O -3.129599 -0.313280 -3.031167 N -4.428100 -0.835973 -1.282200 H -4.498364 -1.076702 -0.301663 C -5.687348 -1.140574 -2.005549 H -5.984098 -2.147651 -1.767561 H -6.450479 -0.388975 -1.728951 H -5.527705 -1.021864 -3.076554 NMA-30water-NPT-pos-1_03118 FINAL SINGLE POINT ENERGY -248.234663047888 Magnitude (Debye) : 4.31213 C -2.117379 -0.454696 -0.815531 H -1.213371 -0.388751 -1.392124 H -2.113361 -1.349302 -0.121974 H -2.267119 0.457975 -0.210159 C -3.276439 -0.575704 -1.822265 O -3.129971 -0.310038 -3.024224 N -4.438130 -0.834785 -1.282743 H -4.494979 -1.114350 -0.325128 C -5.689054 -1.135547 -2.016603 H -5.977095 -2.138187 -1.782605 H -6.463306 -0.398673 -1.738786 H -5.517779 -1.031258 -3.104738 NMA-30water-NPT-pos-1_03119 FINAL SINGLE POINT ENERGY -248.237087575221 Magnitude (Debye) : 4.16822 C -2.117732 -0.450943 -0.816527 H -1.201943 -0.375768 -1.402875 H -2.107136 -1.338956 -0.156506 H -2.266251 0.454664 -0.228438 C -3.272184 -0.570538 -1.825077 O -3.130712 -0.306824 -3.017007 N -4.449285 -0.834125 -1.283502 H -4.490619 -1.152419 -0.342386 C -5.690290 -1.129441 -2.028234 H -5.972847 -2.132310 -1.795348 H -6.472500 -0.412155 -1.748773 H -5.507454 -1.041421 -3.128354 NMA-30water-NPT-pos-1_03120 FINAL SINGLE POINT ENERGY -248.237821824815 Magnitude (Debye) : 4.03977 C -2.118690 -0.447693 -0.817963 H -1.193161 -0.364376 -1.408751 H -2.100412 -1.323238 -0.193545 H -2.264622 0.449607 -0.246994 C -3.267845 -0.564993 -1.826445 O -3.131732 -0.303581 -3.009903 N -4.461036 -0.833800 -1.284754 H -4.485855 -1.191448 -0.351238 C -5.690933 -1.122472 -2.040688 H -5.971721 -2.131003 -1.805793 H -6.478881 -0.427515 -1.759170 H -5.497579 -1.051591 -3.143935 NMA-30water-NPT-pos-1_03121 FINAL SINGLE POINT ENERGY -248.236864340349 Magnitude (Debye) : 3.92956 C -2.119922 -0.444687 -0.820645 H -1.189859 -0.354821 -1.408451 H -2.093148 -1.309312 -0.226722 H -2.263090 0.446939 -0.262333 C -3.263946 -0.559267 -1.825852 O -3.132940 -0.300255 -3.003292 N -4.472887 -0.833717 -1.286420 H -4.481153 -1.230570 -0.353966 C -5.690899 -1.115103 -2.054009 H -5.973399 -2.133085 -1.814499 H -6.484100 -0.442240 -1.769911 H -5.488644 -1.060888 -3.150386 NMA-30water-NPT-pos-1_03122 FINAL SINGLE POINT ENERGY -248.235523532029 Magnitude (Debye) : 3.83959 C -2.121263 -0.441575 -0.825166 H -1.192729 -0.347094 -1.402221 H -2.085297 -1.304700 -0.249838 H -2.262404 0.449913 -0.271637 C -3.260967 -0.553533 -1.822941 O -3.134259 -0.296805 -2.997496 N -4.484389 -0.833891 -1.288182 H -4.477060 -1.267634 -0.355680 C -5.690189 -1.107924 -2.068027 H -5.977116 -2.135902 -1.822403 H -6.490021 -0.453846 -1.780804 H -5.480703 -1.068425 -3.149124 NMA-30water-NPT-pos-1_03123 FINAL SINGLE POINT ENERGY -248.235122029190 Magnitude (Debye) : 3.77368 C -2.122746 -0.438134 -0.831603 H -1.200194 -0.340911 -1.391856 H -2.076946 -1.313061 -0.259661 H -2.262936 0.459175 -0.273765 C -3.259330 -0.547932 -1.817582 O -3.135640 -0.293222 -2.992735 N -4.495163 -0.834384 -1.289696 H -4.474263 -1.300187 -0.361438 C -5.688931 -1.101475 -2.082377 H -5.982004 -2.136548 -1.830538 H -6.497877 -0.460597 -1.791808 H -5.473349 -1.073406 -3.143909 NMA-30water-NPT-pos-1_03124 FINAL SINGLE POINT ENERGY -248.234940325525 Magnitude (Debye) : 3.73572 C -2.124560 -0.434452 -0.839376 H -1.208777 -0.335766 -1.380339 H -2.068532 -1.331384 -0.257565 H -2.264592 0.472307 -0.269537 C -3.259388 -0.542556 -1.809895 O -3.137063 -0.289532 -2.989093 N -4.504915 -0.835235 -1.290738 H -4.473473 -1.326454 -0.374250 C -5.687389 -1.096108 -2.096556 H -5.987375 -2.132914 -1.839777 H -6.507576 -0.461957 -1.803274 H -5.465791 -1.075206 -3.140129 NMA-30water-NPT-pos-1_03125 FINAL SINGLE POINT ENERGY -248.233956076973 Magnitude (Debye) : 3.72715 C -2.126948 -0.430849 -0.847488 H -1.214169 -0.331061 -1.371051 H -2.060830 -1.352047 -0.248103 H -2.266948 0.485037 -0.261133 C -3.261398 -0.537444 -1.800250 O -3.138528 -0.285793 -2.986491 N -4.513434 -0.836422 -1.291261 H -4.475280 -1.345940 -0.394297 C -5.685897 -1.091935 -2.110051 H -5.992849 -2.124254 -1.850686 H -6.517636 -0.458518 -1.815950 H -5.457121 -1.073409 -3.143165 NMA-30water-NPT-pos-1_03126 FINAL SINGLE POINT ENERGY -248.232549403531 Magnitude (Debye) : 3.74681 C -2.130059 -0.427651 -0.854916 H -1.213097 -0.326316 -1.366606 H -2.054693 -1.367143 -0.236326 H -2.269479 0.493078 -0.251117 C -3.265502 -0.532584 -1.789219 O -3.140047 -0.282089 -2.984696 N -4.520586 -0.837833 -1.291404 H -4.480032 -1.359706 -0.418886 C -5.684734 -1.088845 -2.122540 H -5.998400 -2.111345 -1.863468 H -6.525768 -0.451493 -1.830755 H -5.446798 -1.067823 -3.156019 NMA-30water-NPT-pos-1_03127 FINAL SINGLE POINT ENERGY -248.231305060910 Magnitude (Debye) : 3.79229 C -2.133801 -0.425064 -0.860907 H -1.205230 -0.321374 -1.367807 H -2.050783 -1.371149 -0.226134 H -2.271724 0.493465 -0.241654 C -3.271717 -0.527921 -1.777500 O -3.141629 -0.278511 -2.983367 N -4.526319 -0.839274 -1.291458 H -4.487787 -1.370279 -0.442998 C -5.684016 -1.086561 -2.134047 H -6.004342 -2.096330 -1.877987 H -6.529726 -0.442125 -1.848468 H -5.435049 -1.058499 -3.177660 NMA-30water-NPT-pos-1_03128 FINAL SINGLE POINT ENERGY -248.230451945825 Magnitude (Debye) : 3.86099 C -2.137827 -0.423165 -0.865079 H -1.193586 -0.316447 -1.373539 H -2.049454 -1.361629 -0.219797 H -2.273375 0.485159 -0.234057 C -3.279938 -0.523383 -1.765841 O -3.143294 -0.275142 -2.982120 N -4.530665 -0.840522 -1.291767 H -4.498372 -1.380898 -0.460844 C -5.683672 -1.084721 -2.144912 H -6.011247 -2.082228 -1.893867 H -6.527984 -0.431277 -1.869466 H -5.422845 -1.045773 -3.203584 NMA-30water-NPT-pos-1_03129 FINAL SINGLE POINT ENERGY -248.230071443102 Magnitude (Debye) : 3.94789 C -2.141671 -0.421933 -0.867390 H -1.183056 -0.311964 -1.381624 H -2.050713 -1.339202 -0.217891 H -2.274325 0.469184 -0.228578 C -3.289952 -0.518891 -1.754956 O -3.145065 -0.272048 -2.980584 N -4.533742 -0.841440 -1.292550 H -4.511528 -1.393871 -0.468493 C -5.683495 -1.082965 -2.155604 H -6.019738 -2.072032 -1.910692 H -6.520109 -0.419258 -1.893609 H -5.411419 -1.030285 -3.228053 NMA-30water-NPT-pos-1_03130 FINAL SINGLE POINT ENERGY -248.229733636931 Magnitude (Debye) : 4.04311 C -2.144935 -0.421264 -0.868074 H -1.178318 -0.308342 -1.389901 H -2.054207 -1.307455 -0.219235 H -2.274680 0.448497 -0.224380 C -3.301437 -0.514378 -1.745452 O -3.146972 -0.269271 -2.978443 N -4.535737 -0.842097 -1.293741 H -4.526971 -1.408937 -0.466128 C -5.683217 -1.081045 -2.166528 H -6.030154 -2.067562 -1.928243 H -6.506823 -0.405819 -1.920231 H -5.401762 -1.012920 -3.246245 NMA-30water-NPT-pos-1_03131 FINAL SINGLE POINT ENERGY -248.228604625594 Magnitude (Debye) : 4.13237 C -2.147417 -0.420958 -0.867586 H -1.182365 -0.305832 -1.396937 H -2.059233 -1.272788 -0.220827 H -2.274734 0.427532 -0.219742 C -3.313980 -0.509792 -1.737793 O -3.149051 -0.266827 -2.975473 N -4.536927 -0.842766 -1.295018 H -4.544283 -1.423258 -0.457759 C -5.682602 -1.078897 -2.177912 H -6.042276 -2.068615 -1.946660 H -6.489807 -0.390297 -1.948255 H -5.394297 -0.994688 -3.255440 NMA-30water-NPT-pos-1_03132 FINAL SINGLE POINT ENERGY -248.226841226130 Magnitude (Debye) : 4.20083 C -2.149178 -0.420718 -0.866505 H -1.195864 -0.304452 -1.402346 H -2.064856 -1.243471 -0.218284 H -2.274867 0.411162 -0.212678 C -3.327101 -0.505100 -1.732275 O -3.151358 -0.264716 -2.971552 N -4.537682 -0.843808 -1.295987 H -4.562815 -1.433063 -0.448716 C -5.681519 -1.076631 -2.189775 H -6.055321 -2.073006 -1.966393 H -6.471256 -0.371921 -1.976394 H -5.388761 -0.976580 -3.255459 NMA-30water-NPT-pos-1_03133 FINAL SINGLE POINT ENERGY -248.225898761110 Magnitude (Debye) : 4.23720 C -2.150527 -0.420238 -0.865289 H -1.217025 -0.303979 -1.406861 H -2.070219 -1.226979 -0.207562 H -2.275345 0.403106 -0.201961 C -3.340284 -0.500284 -1.729023 O -3.153961 -0.262920 -2.966668 N -4.538443 -0.845544 -1.296349 H -4.581740 -1.435388 -0.443208 C -5.679976 -1.074435 -2.201933 H -6.068217 -2.077482 -1.987950 H -6.453207 -0.350266 -2.003389 H -5.384173 -0.959419 -3.248668 NMA-30water-NPT-pos-1_03134 FINAL SINGLE POINT ENERGY -248.226363693249 Magnitude (Debye) : 4.23535 C -2.151958 -0.419385 -0.863961 H -1.241913 -0.304009 -1.412202 H -2.074944 -1.226243 -0.187768 H -2.276113 0.404454 -0.188093 C -3.353011 -0.495347 -1.727985 O -3.156925 -0.261405 -2.960894 N -4.539659 -0.848169 -1.295992 H -4.600244 -1.429005 -0.443063 C -5.678113 -1.072447 -2.214024 H -6.079969 -2.078915 -2.011632 H -6.436897 -0.325705 -2.028220 H -5.378905 -0.943723 -3.239575 NMA-30water-NPT-pos-1_03135 FINAL SINGLE POINT ENERGY -248.227109307588 Magnitude (Debye) : 4.19528 C -2.154033 -0.418286 -0.862005 H -1.265430 -0.304093 -1.420592 H -2.079223 -1.238185 -0.162480 H -2.276746 0.413422 -0.173407 C -3.364799 -0.490314 -1.728938 O -3.160287 -0.260123 -2.954370 N -4.541710 -0.851725 -1.295012 H -4.617708 -1.414695 -0.447311 C -5.676133 -1.070661 -2.225591 H -6.089960 -2.075220 -2.037370 H -6.422482 -0.299601 -2.050230 H -5.370972 -0.929665 -3.233716 NMA-30water-NPT-pos-1_03136 FINAL SINGLE POINT ENERGY -248.227339973534 Magnitude (Debye) : 4.12404 C -2.157222 -0.417199 -0.858662 H -1.283193 -0.303954 -1.433734 H -2.083521 -1.256196 -0.137865 H -2.276621 0.426485 -0.161159 C -3.375247 -0.485235 -1.731500 O -3.164046 -0.259007 -2.947291 N -4.544847 -0.856086 -1.293712 H -4.633884 -1.395083 -0.452288 C -5.674205 -1.068896 -2.236247 H -6.098124 -2.065865 -2.064708 H -6.409266 -0.274050 -2.069146 H -5.358659 -0.917225 -3.235622 NMA-30water-NPT-pos-1_03137 FINAL SINGLE POINT ENERGY -248.227519058593 Magnitude (Debye) : 4.03532 C -2.161731 -0.416334 -0.853365 H -1.293638 -0.303713 -1.451541 H -2.088256 -1.273622 -0.119781 H -2.275164 0.439941 -0.154318 C -3.384084 -0.480194 -1.735149 O -3.168166 -0.257976 -2.939912 N -4.549167 -0.861012 -1.292543 H -4.648947 -1.373895 -0.452537 C -5.672377 -1.066815 -2.245858 H -6.105024 -2.051976 -2.092902 H -6.396259 -0.251311 -2.085027 H -5.341294 -0.906497 -3.246613 NMA-30water-NPT-pos-1_03138 FINAL SINGLE POINT ENERGY -248.228214845830 Magnitude (Debye) : 3.94571 C -2.167448 -0.415790 -0.845987 H -1.298690 -0.303929 -1.471611 H -2.093684 -1.285679 -0.112125 H -2.272025 0.451044 -0.154696 C -3.391196 -0.475317 -1.739250 O -3.172580 -0.256935 -2.932556 N -4.554637 -0.866260 -1.291948 H -4.663306 -1.354368 -0.443121 C -5.670528 -1.063991 -2.254605 H -6.111766 -2.036047 -2.121086 H -6.382713 -0.233183 -2.098168 H -5.319627 -0.897892 -3.264107 NMA-30water-NPT-pos-1_03139 FINAL SINGLE POINT ENERGY -248.229442939599 Magnitude (Debye) : 3.86754 C -2.174054 -0.415571 -0.836833 H -1.302374 -0.305380 -1.490045 H -2.099907 -1.289991 -0.116387 H -2.267158 0.458567 -0.162572 C -3.396625 -0.470769 -1.743080 O -3.177203 -0.255781 -2.925608 N -4.561133 -0.871718 -1.292134 H -4.677156 -1.337424 -0.422771 C -5.668419 -1.060024 -2.262859 H -6.119693 -2.021153 -2.148462 H -6.368480 -0.220552 -2.108997 H -5.295492 -0.891990 -3.283082 NMA-30water-NPT-pos-1_03140 FINAL SINGLE POINT ENERGY -248.230642456394 Magnitude (Debye) : 3.80464 C -2.181199 -0.415623 -0.826521 H -1.308691 -0.308758 -1.502949 H -2.106888 -1.286685 -0.131642 H -2.260807 0.462975 -0.176651 C -3.400543 -0.466737 -1.745894 O -3.181939 -0.254417 -2.919478 N -4.568488 -0.877439 -1.292967 H -4.690219 -1.321317 -0.395184 C -5.665790 -1.054691 -2.270999 H -6.129855 -2.009735 -2.174472 H -6.354159 -0.213167 -2.117974 H -5.271070 -0.889220 -3.298362 NMA-30water-NPT-pos-1_03141 FINAL SINGLE POINT ENERGY -248.231173908809 Magnitude (Debye) : 3.75423 C -2.188635 -0.415831 -0.815860 H -1.320172 -0.314470 -1.507618 H -2.114459 -1.278471 -0.154601 H -2.253445 0.466275 -0.194316 C -3.403230 -0.463413 -1.747008 O -3.186699 -0.252757 -2.914565 N -4.576510 -0.883546 -1.294106 H -4.701983 -1.303182 -0.366982 C -5.662486 -1.048050 -2.279285 H -6.142463 -2.002474 -2.198859 H -6.341051 -0.209682 -2.125525 H -5.248262 -0.889631 -3.306269 NMA-30water-NPT-pos-1_03142 FINAL SINGLE POINT ENERGY -248.230999063033 Magnitude (Debye) : 3.71319 C -2.196274 -0.415987 -0.805733 H -1.337307 -0.322567 -1.503151 H -2.122338 -1.270535 -0.179876 H -2.245671 0.471410 -0.212210 C -3.405031 -0.460963 -1.745908 O -3.191421 -0.250746 -2.911183 N -4.584975 -0.890117 -1.295218 H -4.712156 -1.280801 -0.344488 C -5.658522 -1.040445 -2.287817 H -6.156685 -1.998005 -2.221568 H -6.330862 -0.208003 -2.132015 H -5.228289 -0.892824 -3.305344 NMA-30water-NPT-pos-1_03143 FINAL SINGLE POINT ENERGY -248.230917577773 Magnitude (Debye) : 3.68181 C -2.204186 -0.415789 -0.796905 H -1.358463 -0.332757 -1.490634 H -2.130220 -1.269390 -0.201062 H -2.238066 0.481064 -0.227170 C -3.406307 -0.459498 -1.742338 O -3.196067 -0.248365 -2.909488 N -4.593618 -0.897127 -1.296110 H -4.720906 -1.253390 -0.331599 C -5.654076 -1.032372 -2.296524 H -6.170939 -1.993666 -2.242592 H -6.325168 -0.205917 -2.137784 H -5.211467 -0.897990 -3.296508 NMA-30water-NPT-pos-1_03144 FINAL SINGLE POINT ENERGY -248.231603466665 Magnitude (Debye) : 3.66377 C -2.212560 -0.414954 -0.789759 H -1.380098 -0.344484 -1.473009 H -2.138017 -1.279876 -0.213048 H -2.231112 0.496190 -0.237194 C -3.407388 -0.459062 -1.736355 O -3.200614 -0.245636 -2.909419 N -4.602129 -0.904452 -1.296779 H -4.728905 -1.221598 -0.328935 C -5.649453 -1.024307 -2.305158 H -6.183479 -1.986718 -2.261842 H -6.324761 -0.201859 -2.143227 H -5.197114 -0.903992 -3.282903 NMA-30water-NPT-pos-1_03145 FINAL SINGLE POINT ENERGY -248.232260662742 Magnitude (Debye) : 3.66385 C -2.221617 -0.413434 -0.784108 H -1.397477 -0.357088 -1.454437 H -2.146119 -1.301656 -0.214372 H -2.225207 0.515224 -0.241880 C -3.408537 -0.459623 -1.728326 O -3.205046 -0.242618 -2.910701 N -4.610167 -0.911891 -1.297413 H -4.737260 -1.187173 -0.333713 C -5.645034 -1.016559 -2.313328 H -6.192955 -1.975344 -2.279130 H -6.329193 -0.195445 -2.148874 H -5.183673 -0.909502 -3.269316 NMA-30water-NPT-pos-1_03146 FINAL SINGLE POINT ENERGY -248.231717229020 Magnitude (Debye) : 3.68496 C -2.231496 -0.411472 -0.779338 H -1.406209 -0.370022 -1.438916 H -2.155336 -1.328877 -0.207260 H -2.220719 0.534649 -0.242107 C -3.409949 -0.461088 -1.718864 O -3.209360 -0.239396 -2.912896 N -4.617392 -0.919214 -1.298362 H -4.747403 -1.152393 -0.340355 C -5.641209 -1.009219 -2.320600 H -6.198772 -1.959181 -2.294221 H -6.336799 -0.187434 -2.155382 H -5.169270 -0.913218 -3.260857 NMA-30water-NPT-pos-1_03147 FINAL SINGLE POINT ENERGY -248.230282472732 Magnitude (Debye) : 3.72779 C -2.242121 -0.409437 -0.774792 H -1.404380 -0.382992 -1.428469 H -2.166533 -1.353474 -0.195500 H -2.218008 0.550418 -0.239325 C -3.411757 -0.463322 -1.708733 O -3.213554 -0.236068 -2.915482 N -4.623509 -0.926224 -1.300001 H -4.760821 -1.119236 -0.342485 C -5.638259 -1.002183 -2.326682 H -6.201240 -1.939442 -2.306921 H -6.345207 -0.179160 -2.163414 H -5.152727 -0.914118 -3.260891 NMA-30water-NPT-pos-1_03148 FINAL SINGLE POINT ENERGY -248.228811117451 Magnitude (Debye) : 3.78960 C -2.253134 -0.407655 -0.770079 H -1.393816 -0.395899 -1.422190 H -2.180318 -1.368572 -0.182471 H -2.217383 0.559292 -0.234923 C -3.414037 -0.466165 -1.698737 O -3.217629 -0.232732 -2.917935 N -4.628309 -0.932813 -1.302503 H -4.778540 -1.088573 -0.336415 C -5.636249 -0.995213 -2.331567 H -6.201501 -1.918673 -2.317151 H -6.352023 -0.171832 -2.173460 H -5.134498 -0.911641 -3.269344 NMA-30water-NPT-pos-1_03149 FINAL SINGLE POINT ENERGY -248.227393369124 Magnitude (Debye) : 3.86281 C -2.263984 -0.406357 -0.765109 H -1.379250 -0.408650 -1.417067 H -2.196935 -1.370041 -0.170309 H -2.219058 0.559613 -0.229830 C -3.416820 -0.469449 -1.689632 O -3.221582 -0.229476 -2.919789 N -4.631713 -0.938973 -1.305658 H -4.800632 -1.060053 -0.323753 C -5.635020 -0.988040 -2.335537 H -6.201209 -1.900128 -2.325002 H -6.355431 -0.166019 -2.185694 H -5.116709 -0.905691 -3.282878 NMA-30water-NPT-pos-1_03150 FINAL SINGLE POINT ENERGY -248.226072469809 Magnitude (Debye) : 3.93592 C -2.274120 -0.405694 -0.759994 H -1.366155 -0.421046 -1.409713 H -2.216307 -1.356815 -0.159728 H -2.223123 0.551605 -0.224334 C -3.420103 -0.473007 -1.682072 O -3.225415 -0.226373 -2.920681 N -4.633786 -0.944746 -1.308966 H -4.826156 -1.032872 -0.310348 C -5.634305 -0.980469 -2.339022 H -6.201946 -1.886724 -2.330739 H -6.354563 -0.161455 -2.199910 H -5.102228 -0.896528 -3.296766 NMA-30water-NPT-pos-1_03151 FINAL SINGLE POINT ENERGY -248.225388547674 Magnitude (Debye) : 3.99679 C -2.283140 -0.405731 -0.754963 H -1.358904 -0.432807 -1.397683 H -2.238115 -1.330863 -0.149962 H -2.229550 0.537352 -0.218054 C -3.423855 -0.476679 -1.676574 O -3.229139 -0.223481 -2.920362 N -4.634717 -0.950170 -1.311890 H -4.853580 -1.006529 -0.302793 C -5.633877 -0.972486 -2.342438 H -6.204530 -1.879883 -2.334748 H -6.349613 -0.157094 -2.215532 H -5.093562 -0.884659 -3.306900 NMA-30water-NPT-pos-1_03152 FINAL SINGLE POINT ENERGY -248.225589828403 Magnitude (Debye) : 4.03463 C -2.290866 -0.406422 -0.750315 H -1.359837 -0.443665 -1.380010 H -2.261892 -1.297054 -0.138733 H -2.238204 0.520454 -0.210096 C -3.428007 -0.480311 -1.673507 O -3.232770 -0.220850 -2.918685 N -4.634771 -0.955262 -1.314061 H -4.881291 -0.981036 -0.305618 C -5.633622 -0.964286 -2.346088 H -6.208617 -1.878883 -2.337478 H -6.341690 -0.151358 -2.231689 H -5.092137 -0.870748 -3.310944 NMA-30water-NPT-pos-1_03153 FINAL SINGLE POINT ENERGY -248.226468641424 Magnitude (Debye) : 4.04143 C -2.297340 -0.407582 -0.746372 H -1.368918 -0.453448 -1.357264 H -2.287179 -1.262466 -0.122470 H -2.248894 0.505202 -0.199466 C -3.432428 -0.483759 -1.673081 O -3.236320 -0.218513 -2.915586 N -4.634231 -0.960025 -1.315359 H -4.908010 -0.956742 -0.320060 C -5.633545 -0.956218 -2.350100 H -6.212911 -1.881189 -2.339375 H -6.332424 -0.142564 -2.247325 H -5.098003 -0.855527 -3.308744 NMA-30water-NPT-pos-1_03154 FINAL SINGLE POINT ENERGY -248.227763698590 Magnitude (Debye) : 4.01266 C -2.302807 -0.408937 -0.743343 H -1.383678 -0.462181 -1.331432 H -2.313698 -1.234337 -0.097468 H -2.261451 0.495258 -0.185746 C -3.436931 -0.486892 -1.675333 O -3.239788 -0.216488 -2.911075 N -4.633358 -0.964462 -1.315928 H -4.933120 -0.934048 -0.343800 C -5.633743 -0.948654 -2.354410 H -6.215840 -1.883502 -2.340850 H -6.323385 -0.129502 -2.261330 H -5.109802 -0.839683 -3.302321 NMA-30water-NPT-pos-1_03155 FINAL SINGLE POINT ENERGY -248.229007909611 Magnitude (Debye) : 3.94870 C -2.307687 -0.410283 -0.741101 H -1.399483 -0.470159 -1.305588 H -2.341378 -1.216772 -0.062215 H -2.275764 0.492332 -0.169759 C -3.441295 -0.489612 -1.680118 O -3.243162 -0.214775 -2.905247 N -4.632358 -0.968591 -1.316151 H -4.956891 -0.913133 -0.371353 C -5.634387 -0.941860 -2.358784 H -6.216256 -1.882901 -2.342255 H -6.315519 -0.111987 -2.272672 H -5.125017 -0.823751 -3.295499 NMA-30water-NPT-pos-1_03156 FINAL SINGLE POINT ENERGY -248.229492188139 Magnitude (Debye) : 3.85564 C -2.312517 -0.411615 -0.739069 H -1.410557 -0.477948 -1.283139 H -2.370071 -1.208741 -0.019316 H -2.291721 0.495710 -0.153742 C -3.445294 -0.491863 -1.687100 O -3.246415 -0.213346 -2.898305 N -4.631380 -0.972462 -1.316545 H -4.980346 -0.893786 -0.395554 C -5.635682 -0.935919 -2.362900 H -6.213881 -1.877626 -2.343878 H -6.308869 -0.091100 -2.280496 H -5.140600 -0.808070 -3.292912 NMA-30water-NPT-pos-1_03157 FINAL SINGLE POINT ENERGY -248.229389788626 Magnitude (Debye) : 3.74477 C -2.317805 -0.413073 -0.736425 H -1.412183 -0.486212 -1.266481 H -2.399209 -1.205617 0.025215 H -2.309081 0.502964 -0.140811 C -3.448732 -0.493647 -1.695739 O -3.249505 -0.212138 -2.890578 N -4.630554 -0.976142 -1.317549 H -5.004408 -0.875514 -0.410585 C -5.637777 -0.930711 -2.366485 H -6.209473 -1.867469 -2.345931 H -6.302731 -0.068925 -2.284200 H -5.154006 -0.792885 -3.298229 NMA-30water-NPT-pos-1_03158 FINAL SINGLE POINT ENERGY -248.228927980126 Magnitude (Debye) : 3.62899 C -2.323810 -0.414813 -0.732491 H -1.403305 -0.495412 -1.255637 H -2.427834 -1.202366 0.064583 H -2.327394 0.511253 -0.134046 C -3.451458 -0.495028 -1.705298 O -3.252363 -0.211054 -2.882526 N -4.630072 -0.979685 -1.319300 H -5.028586 -0.857968 -0.415159 C -5.640654 -0.925934 -2.369466 H -6.204738 -1.853805 -2.348557 H -6.296111 -0.047929 -2.283472 H -5.164210 -0.778574 -3.312289 NMA-30water-NPT-pos-1_03159 FINAL SINGLE POINT ENERGY -248.227707113726 Magnitude (Debye) : 3.51975 C -2.330444 -0.416944 -0.726982 H -1.387301 -0.505596 -1.248130 H -2.454883 -1.195550 0.093407 H -2.346030 0.518411 -0.135686 C -3.453396 -0.496134 -1.714886 O -3.254899 -0.209960 -2.874728 N -4.630209 -0.983106 -1.321604 H -5.050540 -0.841319 -0.412872 C -5.644108 -0.921178 -2.372020 H -6.202025 -1.839226 -2.351850 H -6.288224 -0.030281 -2.278293 H -5.171949 -0.765799 -3.332577 NMA-30water-NPT-pos-1_03160 FINAL SINGLE POINT ENERGY -248.225894854359 Magnitude (Debye) : 3.42545 C -2.337400 -0.419526 -0.719998 H -1.370098 -0.516461 -1.240322 H -2.479477 -1.183864 0.108705 H -2.364291 0.523547 -0.146685 C -3.454553 -0.497149 -1.723535 O -3.257013 -0.208702 -2.867843 N -4.631265 -0.986385 -1.324134 H -5.067113 -0.826171 -0.409410 C -5.647839 -0.916044 -2.374477 H -6.203733 -1.826658 -2.355873 H -6.278850 -0.017347 -2.268907 H -5.179014 -0.755392 -3.354510 NMA-30water-NPT-pos-1_03161 FINAL SINGLE POINT ENERGY -248.224753247038 Magnitude (Debye) : 3.35109 C -2.344344 -0.422578 -0.711922 H -1.357496 -0.527569 -1.228984 H -2.501107 -1.168037 0.110217 H -2.381531 0.527214 -0.166603 C -3.455021 -0.498288 -1.730319 O -3.258610 -0.207123 -2.862523 N -4.633453 -0.989496 -1.326634 H -5.075743 -0.813199 -0.409504 C -5.651578 -0.910291 -2.377172 H -6.211492 -1.818094 -2.360665 H -6.268482 -0.009417 -2.255737 H -5.187248 -0.748075 -3.373390 NMA-30water-NPT-pos-1_03162 FINAL SINGLE POINT ENERGY -248.225044878159 Magnitude (Debye) : 3.29868 C -2.351020 -0.426049 -0.703323 H -1.353458 -0.538537 -1.212181 H -2.519780 -1.150673 0.100507 H -2.397248 0.531211 -0.193804 C -3.454937 -0.499766 -1.734500 O -3.259605 -0.205092 -2.859294 N -4.636831 -0.992424 -1.329019 H -5.075300 -0.802816 -0.415357 C -5.655168 -0.903941 -2.380321 H -6.225467 -1.813533 -2.366217 H -6.258269 -0.005678 -2.239294 H -5.197843 -0.744236 -3.385813 NMA-30water-NPT-pos-1_03163 FINAL SINGLE POINT ENERGY -248.226298509085 Magnitude (Debye) : 3.26906 C -2.357286 -0.429779 -0.694892 H -1.359428 -0.549156 -1.189534 H -2.536147 -1.136047 0.084885 H -2.411129 0.537979 -0.225911 C -3.454441 -0.501750 -1.735667 O -3.259938 -0.202535 -2.858448 N -4.641273 -0.995181 -1.331397 H -5.066341 -0.794982 -0.426221 C -5.658587 -0.897270 -2.383979 H -6.244295 -1.810928 -2.372443 H -6.249777 -0.004455 -2.220117 H -5.211060 -0.743812 -3.390316 NMA-30water-NPT-pos-1_03164 FINAL SINGLE POINT ENERGY -248.227610249261 Magnitude (Debye) : 3.26378 C -2.363135 -0.433471 -0.687321 H -1.374164 -0.559482 -1.162203 H -2.551482 -1.129340 0.070538 H -2.423039 0.549539 -0.260437 C -3.453659 -0.504332 -1.733832 O -3.259593 -0.199448 -2.859983 N -4.646506 -0.997808 -1.334051 H -5.051019 -0.789144 -0.438585 C -5.661947 -0.890692 -2.388024 H -6.265695 -1.807184 -2.379150 H -6.244586 -0.003756 -2.198776 H -5.226206 -0.746274 -3.387584 NMA-30water-NPT-pos-1_03165 FINAL SINGLE POINT ENERGY -248.228732835824 Magnitude (Debye) : 3.28532 C -2.368737 -0.436756 -0.681075 H -1.393807 -0.569905 -1.132714 H -2.567221 -1.134619 0.064092 H -2.432956 0.566333 -0.295331 C -3.452703 -0.507521 -1.729428 O -3.258606 -0.195902 -2.863621 N -4.652164 -1.000376 -1.337372 H -5.032526 -0.784354 -0.447155 C -5.665476 -0.884591 -2.392168 H -6.287309 -1.799452 -2.386045 H -6.243777 -0.002015 -2.175975 H -5.241755 -0.750667 -3.380352 NMA-30water-NPT-pos-1_03166 FINAL SINGLE POINT ENERGY -248.229524935111 Magnitude (Debye) : 3.33426 C -2.374480 -0.439391 -0.676154 H -1.412438 -0.581162 -1.104494 H -2.584065 -1.152051 0.068270 H -2.440889 0.586691 -0.329135 C -3.451672 -0.511261 -1.723210 O -3.257056 -0.192028 -2.868873 N -4.657887 -1.002947 -1.341700 H -5.013934 -0.779753 -0.447139 C -5.669473 -0.879189 -2.395984 H -6.307345 -1.786065 -2.392763 H -6.247497 0.001304 -2.152699 H -5.255647 -0.755737 -3.372862 NMA-30water-NPT-pos-1_03167 FINAL SINGLE POINT ENERGY -248.229389733139 Magnitude (Debye) : 3.40587 C -2.380869 -0.441385 -0.672091 H -1.423775 -0.594166 -1.080914 H -2.601439 -1.177030 0.080706 H -2.446812 0.607376 -0.360772 C -3.450653 -0.515447 -1.716104 O -3.255029 -0.187984 -2.875133 N -4.663406 -1.005530 -1.347103 H -4.996902 -0.775286 -0.437247 C -5.674228 -0.874489 -2.399000 H -6.324927 -1.766957 -2.398911 H -6.254875 0.005620 -2.130279 H -5.265861 -0.760159 -3.369569 NMA-30water-NPT-pos-1_03168 FINAL SINGLE POINT ENERGY -248.227979680181 Magnitude (Debye) : 3.49055 C -2.388251 -0.442953 -0.668291 H -1.424111 -0.609545 -1.063944 H -2.617921 -1.202485 0.096206 H -2.450652 0.624777 -0.389277 C -3.449736 -0.519960 -1.709064 O -3.252608 -0.183936 -2.881779 N -4.668569 -1.008049 -1.353297 H -4.981378 -0.772034 -0.420893 C -5.679915 -0.870286 -2.400861 H -6.340198 -1.743685 -2.404135 H -6.264342 0.009723 -2.110279 H -5.271230 -0.762844 -3.373193 NMA-30water-NPT-pos-1_03169 FINAL SINGLE POINT ENERGY -248.225425444084 Magnitude (Debye) : 3.57820 C -2.396563 -0.444391 -0.664358 H -1.414621 -0.627143 -1.053331 H -2.632053 -1.221905 0.109737 H -2.452309 0.635997 -0.413664 C -3.449021 -0.524681 -1.702971 O -3.249865 -0.180035 -2.888247 N -4.673290 -1.010387 -1.359795 H -4.966551 -0.771734 -0.404253 C -5.686518 -0.866244 -2.401487 H -6.354217 -1.719131 -2.408194 H -6.274165 0.012492 -2.094220 H -5.272060 -0.763165 -3.383242 NMA-30water-NPT-pos-1_03170 FINAL SINGLE POINT ENERGY -248.222448221411 Magnitude (Debye) : 3.66121 C -2.405349 -0.446005 -0.660190 H -1.400694 -0.645951 -1.047114 H -2.642859 -1.230937 0.118004 H -2.451716 0.639487 -0.432936 C -3.448619 -0.529500 -1.698584 O -3.246863 -0.176417 -2.894078 N -4.677497 -1.012436 -1.366127 H -4.951894 -0.775965 -0.393189 C -5.693840 -0.861996 -2.401077 H -6.368565 -1.696822 -2.411001 H -6.282933 0.013463 -2.083269 H -5.270030 -0.760987 -3.396248 NMA-30water-NPT-pos-1_03171 FINAL SINGLE POINT ENERGY -248.220473648895 Magnitude (Debye) : 3.73401 C -2.413995 -0.448061 -0.655905 H -1.389001 -0.664542 -1.042906 H -2.650010 -1.227759 0.119855 H -2.448879 0.635282 -0.446146 C -3.448631 -0.534313 -1.696508 O -3.243654 -0.173198 -2.898911 N -4.681092 -1.014133 -1.371992 H -4.937591 -0.785632 -0.391228 C -5.701585 -0.857268 -2.399976 H -6.384581 -1.679877 -2.412619 H -6.289844 0.013082 -2.078001 H -5.267450 -0.756522 -3.407514 NMA-30water-NPT-pos-1_03172 FINAL SINGLE POINT ENERGY -248.220497571942 Magnitude (Debye) : 3.79176 C -2.421939 -0.450741 -0.651765 H -1.384920 -0.681593 -1.038863 H -2.653873 -1.213049 0.116299 H -2.443903 0.624948 -0.452495 C -3.449126 -0.539024 -1.697171 O -3.240271 -0.170483 -2.902486 N -4.683964 -1.015471 -1.377311 H -4.924508 -0.800818 -0.398785 C -5.709471 -0.851977 -2.398528 H -6.402517 -1.669895 -2.413197 H -6.294796 0.012654 -2.078318 H -5.266433 -0.750175 -3.412989 NMA-30water-NPT-pos-1_03173 FINAL SINGLE POINT ENERGY -248.222275269037 Magnitude (Debye) : 3.83059 C -2.428780 -0.454097 -0.648150 H -1.391370 -0.696215 -1.034046 H -2.655544 -1.189950 0.110509 H -2.436996 0.611261 -0.451439 C -3.450134 -0.543542 -1.700809 O -3.236744 -0.168351 -2.904642 N -4.686003 -1.016493 -1.382241 H -4.914009 -0.820857 -0.413073 C -5.717325 -0.846269 -2.396986 H -6.421131 -1.666420 -2.412899 H -6.298320 0.014050 -2.083507 H -5.268401 -0.742415 -3.410398 NMA-30water-NPT-pos-1_03174 FINAL SINGLE POINT ENERGY -248.224921064916 Magnitude (Debye) : 3.84905 C -2.434318 -0.458009 -0.645546 H -1.408527 -0.708125 -1.028461 H -2.656816 -1.163782 0.107566 H -2.428458 0.597555 -0.442819 C -3.451658 -0.547791 -1.707441 O -3.233105 -0.166859 -2.905338 N -4.687139 -1.017274 -1.387147 H -4.907709 -0.844582 -0.428641 C -5.725119 -0.840450 -2.395470 H -6.438089 -1.667333 -2.411856 H -6.301318 0.019197 -2.092443 H -5.273856 -0.733702 -3.399689 NMA-30water-NPT-pos-1_03175 FINAL SINGLE POINT ENERGY -248.228326348974 Magnitude (Debye) : 3.84879 C -2.438577 -0.462208 -0.644439 H -1.433859 -0.717730 -1.022986 H -2.659822 -1.140772 0.113216 H -2.418657 0.586715 -0.427009 C -3.453681 -0.551714 -1.716851 O -3.229391 -0.166023 -2.904664 N -4.687363 -1.017894 -1.392480 H -4.907021 -0.870794 -0.439152 C -5.732949 -0.834864 -2.393946 H -6.450878 -1.669841 -2.410148 H -6.304625 0.029426 -2.103861 H -5.282319 -0.724405 -3.383054 NMA-30water-NPT-pos-1_03176 FINAL SINGLE POINT ENERGY -248.232634627435 Magnitude (Debye) : 3.83301 C -2.441847 -0.466403 -0.645078 H -1.462351 -0.726161 -1.019245 H -2.666182 -1.125410 0.131045 H -2.408024 0.580125 -0.405039 C -3.456175 -0.555285 -1.728572 O -3.225625 -0.165818 -2.902840 N -4.686760 -1.018391 -1.398543 H -4.912463 -0.898827 -0.440607 C -5.740975 -0.829753 -2.392225 H -6.457692 -1.671457 -2.407807 H -6.308574 0.044897 -2.116616 H -5.292416 -0.714758 -3.364579 NMA-30water-NPT-pos-1_03177 FINAL SINGLE POINT ENERGY -248.236580148672 Magnitude (Debye) : 3.80471 C -2.444670 -0.470439 -0.647245 H -1.487336 -0.735133 -1.019285 H -2.676089 -1.118125 0.159586 H -2.397051 0.577126 -0.378649 C -3.459097 -0.558512 -1.741902 O -3.221810 -0.166171 -2.900212 N -4.685523 -1.018747 -1.405295 H -4.923085 -0.928720 -0.434041 C -5.749353 -0.825190 -2.390020 H -6.457955 -1.670658 -2.404823 H -6.312792 0.064394 -2.129796 H -5.302243 -0.704873 -3.349284 NMA-30water-NPT-pos-1_03178 FINAL SINGLE POINT ENERGY -248.238565191550 Magnitude (Debye) : 3.76822 C -2.447666 -0.474317 -0.650303 H -1.502565 -0.746421 -1.024833 H -2.688255 -1.115854 0.192490 H -2.386263 0.575391 -0.350192 C -3.462404 -0.561441 -1.755965 O -3.217916 -0.166973 -2.897227 N -4.683939 -1.018930 -1.412390 H -4.936632 -0.960745 -0.424907 C -5.758147 -0.821050 -2.387088 H -6.452508 -1.667225 -2.401171 H -6.316377 0.085662 -2.142683 H -5.310133 -0.694868 -3.341438 NMA-30water-NPT-pos-1_03179 FINAL SINGLE POINT ENERGY -248.238527474398 Magnitude (Debye) : 3.73169 C -2.451226 -0.478128 -0.653548 H -1.505202 -0.760950 -1.036226 H -2.700740 -1.114732 0.221708 H -2.376151 0.571970 -0.322368 C -3.466054 -0.564151 -1.769793 O -3.213893 -0.168089 -2.894409 N -4.682342 -1.018930 -1.419403 H -4.950343 -0.994829 -0.419803 C -5.767237 -0.817054 -2.383390 H -6.443478 -1.662288 -2.396845 H -6.318310 0.106089 -2.154641 H -5.315540 -0.685083 -3.342704 NMA-30water-NPT-pos-1_03180 FINAL SINGLE POINT ENERGY -248.237249993033 Magnitude (Debye) : 3.70634 C -2.455306 -0.482015 -0.656515 H -1.497483 -0.778164 -1.051825 H -2.711782 -1.112102 0.240537 H -2.367095 0.564420 -0.297826 C -3.469998 -0.566746 -1.782436 O -3.209669 -0.169372 -2.892300 N -4.681040 -1.018774 -1.426024 H -4.961732 -1.030391 -0.423561 C -5.776291 -0.812835 -2.379158 H -6.433808 -1.657991 -2.391882 H -6.317857 0.123421 -2.165012 H -5.319391 -0.676196 -3.351423 NMA-30water-NPT-pos-1_03181 FINAL SINGLE POINT ENERGY -248.235596871221 Magnitude (Debye) : 3.70237 C -2.459519 -0.486167 -0.659059 H -1.485243 -0.796303 -1.068617 H -2.720224 -1.107079 0.245037 H -2.359323 0.551568 -0.278762 C -3.474157 -0.569323 -1.793054 O -3.205164 -0.170686 -2.891387 N -4.680263 -1.018502 -1.432147 H -4.969062 -1.066560 -0.437895 C -5.784840 -0.808051 -2.374806 H -6.426434 -1.656667 -2.386355 H -6.314818 0.136275 -2.173072 H -5.323590 -0.669096 -3.363658 NMA-30water-NPT-pos-1_03182 FINAL SINGLE POINT ENERGY -248.234316947771 Magnitude (Debye) : 3.72540 C -2.463383 -0.490773 -0.661311 H -1.474893 -0.813304 -1.083466 H -2.725677 -1.100473 0.234407 H -2.352897 0.533862 -0.266607 C -3.478418 -0.571950 -1.801020 O -3.200313 -0.171928 -2.892039 N -4.680148 -1.018147 -1.437888 H -4.971633 -1.102548 -0.461079 C -5.792437 -0.802536 -2.370785 H -6.423310 -1.659630 -2.380339 H -6.309652 0.144400 -2.178038 H -5.330139 -0.664615 -3.375049 NMA-30water-NPT-pos-1_03183 FINAL SINGLE POINT ENERGY -248.233483862860 Magnitude (Debye) : 3.77630 C -2.466499 -0.495977 -0.663618 H -1.471255 -0.827526 -1.094049 H -2.728613 -1.094653 0.211044 H -2.347724 0.513353 -0.261844 C -3.482641 -0.574641 -1.806001 O -3.195097 -0.173042 -2.894463 N -4.680738 -1.017715 -1.443568 H -4.969905 -1.138025 -0.488241 C -5.798800 -0.796394 -2.367475 H -6.424763 -1.666246 -2.373866 H -6.303437 0.148695 -2.179117 H -5.340467 -0.663286 -3.382263 NMA-30water-NPT-pos-1_03184 FINAL SINGLE POINT ENERGY -248.232849078499 Magnitude (Debye) : 3.85317 C -2.468621 -0.501833 -0.666513 H -1.476710 -0.838091 -1.099253 H -2.730402 -1.093406 0.180367 H -2.343592 0.493340 -0.264006 C -3.486659 -0.577342 -1.807995 O -3.189558 -0.174031 -2.898681 N -4.682003 -1.017173 -1.449630 H -4.965294 -1.173343 -0.512573 C -5.803859 -0.789987 -2.365125 H -6.429650 -1.673990 -2.366913 H -6.297668 0.150928 -2.175575 H -5.355128 -0.665225 -3.383699 NMA-30water-NPT-pos-1_03185 FINAL SINGLE POINT ENERGY -248.232789543723 Magnitude (Debye) : 3.95157 C -2.469668 -0.508284 -0.670606 H -1.491018 -0.844984 -1.099284 H -2.733091 -1.101315 0.149782 H -2.340268 0.477539 -0.271876 C -3.490286 -0.579941 -1.807306 O -3.183796 -0.174961 -2.904539 N -4.683891 -1.016468 -1.456447 H -4.959379 -1.209293 -0.528048 C -5.807724 -0.783796 -2.363825 H -6.436147 -1.679480 -2.359400 H -6.293858 0.153141 -2.166867 H -5.373732 -0.670101 -3.379701 NMA-30water-NPT-pos-1_03186 FINAL SINGLE POINT ENERGY -248.233874418083 Magnitude (Debye) : 4.06335 C -2.469760 -0.515199 -0.676331 H -1.511311 -0.849085 -1.095673 H -2.738608 -1.122015 0.125964 H -2.337665 0.468842 -0.283925 C -3.493325 -0.582278 -1.804481 O -3.177948 -0.175939 -2.911741 N -4.686384 -1.015579 -1.464079 H -4.952813 -1.246241 -0.532843 C -5.810622 -0.778250 -2.363479 H -6.442627 -1.679734 -2.351208 H -6.293034 0.156807 -2.152792 H -5.395031 -0.677167 -3.372467 NMA-30water-NPT-pos-1_03187 FINAL SINGLE POINT ENERGY -248.235058204279 Magnitude (Debye) : 4.17640 C -2.469280 -0.522482 -0.683633 H -1.532293 -0.852132 -1.091123 H -2.747559 -1.155698 0.111376 H -2.335992 0.468069 -0.298805 C -3.495588 -0.584179 -1.800217 O -3.172161 -0.177101 -2.919899 N -4.689503 -1.014577 -1.472189 H -4.944982 -1.283354 -0.530487 C -5.812853 -0.773579 -2.363817 H -6.448224 -1.673054 -2.342193 H -6.295341 0.162129 -2.133680 H -5.417165 -0.685359 -3.365628 NMA-30water-NPT-pos-1_03188 FINAL SINGLE POINT ENERGY -248.234644118241 Magnitude (Debye) : 4.27814 C -2.468829 -0.530136 -0.691907 H -1.547242 -0.856397 -1.088976 H -2.758674 -1.198176 0.103293 H -2.335763 0.473513 -0.315640 C -3.496934 -0.585486 -1.795281 O -3.166579 -0.178587 -2.928591 N -4.693252 -1.013607 -1.480233 H -4.934780 -1.318718 -0.527414 C -5.814737 -0.769762 -2.364469 H -6.453056 -1.659431 -2.332203 H -6.299975 0.167944 -2.110494 H -5.438141 -0.693465 -3.363284 NMA-30water-NPT-pos-1_03189 FINAL SINGLE POINT ENERGY -248.232831127047 Magnitude (Debye) : 4.36012 C -2.468988 -0.538231 -0.700320 H -1.550459 -0.863815 -1.092053 H -2.769544 -1.242755 0.096422 H -2.337581 0.481620 -0.333949 C -3.497282 -0.586075 -1.790444 O -3.161326 -0.180532 -2.937396 N -4.697537 -1.012829 -1.487702 H -4.921559 -1.350174 -0.529548 C -5.816518 -0.766561 -2.365098 H -6.458167 -1.640531 -2.321105 H -6.305488 0.172313 -2.084764 H -5.456496 -0.700350 -3.368403 NMA-30water-NPT-pos-1_03190 FINAL SINGLE POINT ENERGY -248.230875591712 Magnitude (Debye) : 4.41904 C -2.469980 -0.546886 -0.708215 H -1.540437 -0.874829 -1.101263 H -2.777742 -1.282927 0.086042 H -2.341852 0.488305 -0.353366 C -3.496617 -0.585873 -1.786429 O -3.156489 -0.183051 -2.945920 N -4.702126 -1.012352 -1.494271 H -4.905529 -1.376144 -0.540281 C -5.818292 -0.763606 -2.365535 H -6.465214 -1.619290 -2.308815 H -6.310274 0.173423 -2.058346 H -5.471806 -0.705141 -3.381292 NMA-30water-NPT-pos-1_03191 FINAL SINGLE POINT ENERGY -248.229181717958 Magnitude (Debye) : 4.45533 C -2.471544 -0.556264 -0.715295 H -1.520958 -0.888004 -1.115197 H -2.781529 -1.313975 0.069513 H -2.348606 0.490141 -0.373356 C -3.494996 -0.584868 -1.783880 O -3.152129 -0.186232 -2.953819 N -4.706677 -1.012198 -1.499854 H -4.887723 -1.396164 -0.559803 C -5.820011 -0.760529 -2.365837 H -6.475894 -1.599053 -2.295356 H -6.313028 0.170319 -2.033105 H -5.484708 -0.707297 -3.399281 NMA-30water-NPT-pos-1_03192 FINAL SINGLE POINT ENERGY -248.227548747581 Magnitude (Debye) : 4.47097 C -2.473123 -0.566526 -0.721591 H -1.498841 -0.900866 -1.131142 H -2.780110 -1.333516 0.046521 H -2.357490 0.485096 -0.393064 C -3.492553 -0.583111 -1.783330 O -3.148283 -0.190128 -2.960826 N -4.710785 -1.012290 -1.504611 H -4.869801 -1.411135 -0.585101 C -5.821599 -0.757094 -2.366217 H -6.491119 -1.582388 -2.280948 H -6.313071 0.163271 -2.010618 H -5.496426 -0.706591 -3.417924 NMA-30water-NPT-pos-1_03193 FINAL SINGLE POINT ENERGY -248.225927857544 Magnitude (Debye) : 4.46826 C -2.474132 -0.577749 -0.727357 H -1.480757 -0.911078 -1.146431 H -2.773717 -1.341669 0.018956 H -2.367846 0.472830 -0.411292 C -3.489493 -0.580718 -1.785180 O -3.144982 -0.194755 -2.966773 N -4.714050 -1.012461 -1.508913 H -4.853739 -1.423282 -0.610556 C -5.823066 -0.753294 -2.366919 H -6.510306 -1.570120 -2.266086 H -6.310472 0.153775 -1.991948 H -5.508179 -0.703041 -3.432763 NMA-30water-NPT-pos-1_03194 FINAL SINGLE POINT ENERGY -248.224710474627 Magnitude (Debye) : 4.44958 C -2.474104 -0.589864 -0.733007 H -1.471315 -0.917112 -1.159212 H -2.763637 -1.341148 -0.009246 H -2.378830 0.454679 -0.426582 C -3.486072 -0.577862 -1.789660 O -3.142244 -0.200090 -2.971605 N -4.716132 -1.012499 -1.513222 H -4.841335 -1.435484 -0.629731 C -5.824549 -0.749342 -2.368114 H -6.531296 -1.561232 -2.251567 H -6.305981 0.144270 -1.977549 H -5.520793 -0.696847 -3.440663 NMA-30water-NPT-pos-1_03195 FINAL SINGLE POINT ENERGY -248.224483840425 Magnitude (Debye) : 4.41676 C -2.472744 -0.602631 -0.739074 H -1.472442 -0.918431 -1.168690 H -2.752090 -1.337065 -0.032492 H -2.389531 0.433322 -0.437371 C -3.482555 -0.574772 -1.796802 O -3.140066 -0.206071 -2.975375 N -4.716796 -1.012250 -1.517863 H -4.833654 -1.449766 -0.638522 C -5.826271 -0.745568 -2.369834 H -6.551057 -1.553669 -2.238375 H -6.300771 0.137587 -1.967325 H -5.534512 -0.688322 -3.440475 NMA-30water-NPT-pos-1_03196 FINAL SINGLE POINT ENERGY -248.225621343370 Magnitude (Debye) : 4.36961 C -2.469964 -0.615693 -0.746085 H -1.483279 -0.915467 -1.175145 H -2.741717 -1.335654 -0.044811 H -2.399129 0.412071 -0.442233 C -3.479197 -0.571712 -1.806422 O -3.138414 -0.212603 -2.978246 N -4.715941 -1.011723 -1.522840 H -4.830721 -1.465803 -0.637725 C -5.828469 -0.742275 -2.371949 H -6.566713 -1.545416 -2.227485 H -6.296006 0.136187 -1.960883 H -5.548969 -0.677826 -3.433242 NMA-30water-NPT-pos-1_03197 FINAL SINGLE POINT ENERGY -248.227919489745 Magnitude (Debye) : 4.30809 C -2.465960 -0.628717 -0.754329 H -1.500202 -0.909568 -1.179917 H -2.734476 -1.341447 -0.042495 H -2.407028 0.393785 -0.440182 C -3.476211 -0.568977 -1.818122 O -3.137220 -0.219562 -2.980480 N -4.713592 -1.011081 -1.527877 H -4.831707 -1.480994 -0.632367 C -5.831346 -0.739619 -2.374158 H -6.576384 -1.535292 -2.219647 H -6.292403 0.141396 -1.957870 H -5.563261 -0.665704 -3.422038 NMA-30water-NPT-pos-1_03198 FINAL SINGLE POINT ENERGY -248.230176337930 Magnitude (Debye) : 4.23375 C -2.461270 -0.641552 -0.763605 H -1.517110 -0.902839 -1.185289 H -2.730575 -1.354557 -0.026700 H -2.412930 0.379729 -0.430995 C -3.473764 -0.566874 -1.831319 O -3.136391 -0.226802 -2.982423 N -4.709880 -1.010531 -1.532637 H -4.835348 -1.492000 -0.628556 C -5.835020 -0.737549 -2.376035 H -6.579629 -1.523336 -2.215228 H -6.289964 0.152968 -1.958221 H -5.576144 -0.652236 -3.411316 NMA-30water-NPT-pos-1_03199 FINAL SINGLE POINT ENERGY -248.231486976238 Magnitude (Debye) : 4.15247 C -2.456655 -0.654186 -0.773249 H -1.526700 -0.897673 -1.193960 H -2.728525 -1.371040 -0.003239 H -2.416769 0.369033 -0.415435 C -3.471949 -0.565697 -1.845289 O -3.135798 -0.234161 -2.984476 N -4.705004 -1.010218 -1.536899 H -4.840319 -1.496254 -0.630765 C -5.839461 -0.735803 -2.377146 H -6.577541 -1.510887 -2.214126 H -6.288034 0.169227 -1.962147 H -5.586381 -0.637666 -3.405493 NMA-30water-NPT-pos-1_03200 FINAL SINGLE POINT ENERGY -248.232226655035 Magnitude (Debye) : 4.07439 C -2.452782 -0.666617 -0.782461 H -1.523425 -0.895858 -1.207803 H -2.726190 -1.385857 0.020310 H -2.418581 0.359150 -0.395217 C -3.470790 -0.565712 -1.859236 O -3.135292 -0.241474 -2.987067 N -4.699207 -1.010178 -1.540642 H -4.845489 -1.492738 -0.640592 C -5.844446 -0.733971 -2.377228 H -6.572512 -1.500340 -2.215815 H -6.285652 0.187673 -1.969892 H -5.593207 -0.622350 -3.407082 NMA-30water-NPT-pos-1_03201 FINAL SINGLE POINT ENERGY -248.232773933169 Magnitude (Debye) : 4.01324 C -2.449879 -0.678819 -0.790658 H -1.506820 -0.897744 -1.226444 H -2.721765 -1.395330 0.037355 H -2.418383 0.347014 -0.372682 C -3.470244 -0.567142 -1.872374 O -3.134721 -0.248577 -2.990616 N -4.692763 -1.010324 -1.544055 H -4.850140 -1.482212 -0.656445 C -5.849595 -0.731588 -2.376319 H -6.567569 -1.494491 -2.219527 H -6.281981 0.205730 -1.981440 H -5.596651 -0.606944 -3.415460 NMA-30water-NPT-pos-1_03202 FINAL SINGLE POINT ENERGY -248.232680517004 Magnitude (Debye) : 3.98331 C -2.447676 -0.690761 -0.797635 H -1.481920 -0.902313 -1.247115 H -2.714214 -1.398019 0.043617 H -2.416154 0.330193 -0.350315 C -3.470217 -0.570146 -1.884029 O -3.133963 -0.255333 -2.995498 N -4.685970 -1.010472 -1.547523 H -4.854130 -1.467057 -0.673791 C -5.854487 -0.728274 -2.374731 H -6.565227 -1.495397 -2.224570 H -6.276629 0.221354 -1.996312 H -5.597459 -0.592462 -3.427292 NMA-30water-NPT-pos-1_03203 FINAL SINGLE POINT ENERGY -248.231940805402 Magnitude (Debye) : 3.99546 C -2.445642 -0.702390 -0.803508 H -1.456249 -0.908033 -1.266063 H -2.703398 -1.394758 0.037514 H -2.411874 0.307617 -0.330296 C -3.470557 -0.574810 -1.893717 O -3.132939 -0.261645 -3.001992 N -4.679132 -1.010393 -1.551533 H -4.857853 -1.450560 -0.686345 C -5.858798 -0.723877 -2.372902 H -6.566301 -1.503189 -2.230600 H -6.269808 0.233428 -2.013491 H -5.596710 -0.580099 -3.438235 NMA-30water-NPT-pos-1_03204 FINAL SINGLE POINT ENERGY -248.231154488705 Magnitude (Debye) : 4.05236 C -2.443240 -0.713608 -0.808618 H -1.436524 -0.913629 -1.280091 H -2.690070 -1.388520 0.020278 H -2.405556 0.279865 -0.314168 C -3.471045 -0.581122 -1.901210 O -3.131617 -0.267468 -3.010230 N -4.672569 -1.009918 -1.556471 H -4.861783 -1.435400 -0.688791 C -5.862367 -0.718539 -2.371249 H -6.569541 -1.515669 -2.237650 H -6.262303 0.241941 -2.031479 H -5.595381 -0.570953 -3.444613 NMA-30water-NPT-pos-1_03205 FINAL SINGLE POINT ENERGY -248.230469760443 Magnitude (Debye) : 4.14525 C -2.440056 -0.724251 -0.813475 H -1.426978 -0.918374 -1.287346 H -2.675812 -1.384212 -0.004116 H -2.397282 0.249107 -0.302619 C -3.471385 -0.588963 -1.906558 O -3.130017 -0.272824 -3.020168 N -4.666640 -1.009057 -1.562387 H -4.865746 -1.422041 -0.680023 C -5.865152 -0.712635 -2.370077 H -6.572427 -1.529114 -2.245911 H -6.255322 0.247906 -2.048471 H -5.594083 -0.565797 -3.444391 NMA-30water-NPT-pos-1_03206 FINAL SINGLE POINT ENERGY -248.229716732006 Magnitude (Debye) : 4.25591 C -2.435858 -0.734122 -0.818686 H -1.428897 -0.922122 -1.287536 H -2.662757 -1.387958 -0.029693 H -2.387221 0.218711 -0.295417 C -3.471226 -0.598115 -1.910067 O -3.128205 -0.277794 -3.031598 N -4.661751 -1.007998 -1.568945 H -4.868635 -1.408594 -0.663927 C -5.867167 -0.706642 -2.369558 H -6.572452 -1.539685 -2.255445 H -6.250223 0.252972 -2.062636 H -5.592955 -0.564934 -3.437522 NMA-30water-NPT-pos-1_03207 FINAL SINGLE POINT ENERGY -248.229505163636 Magnitude (Debye) : 4.36337 C -2.430652 -0.743081 -0.824750 H -1.440517 -0.925274 -1.281960 H -2.652905 -1.405199 -0.050721 H -2.375675 0.192444 -0.291555 C -3.470203 -0.608287 -1.912248 O -3.126282 -0.282505 -3.044184 N -4.658296 -1.006995 -1.575604 H -4.868949 -1.392326 -0.646838 C -5.868429 -0.700983 -2.369713 H -6.568099 -1.544590 -2.266022 H -6.248154 0.258718 -2.072461 H -5.591656 -0.568148 -3.425898 NMA-30water-NPT-pos-1_03208 FINAL SINGLE POINT ENERGY -248.230199109310 Magnitude (Debye) : 4.45049 C -2.424755 -0.751179 -0.831757 H -1.457007 -0.928760 -1.273440 H -2.647148 -1.437830 -0.064966 H -2.363128 0.173305 -0.289691 C -3.467982 -0.619151 -1.913725 O -3.124362 -0.287117 -3.057502 N -4.656554 -1.006242 -1.581854 H -4.865553 -1.371217 -0.634364 C -5.868928 -0.695901 -2.370417 H -6.559274 -1.542726 -2.277084 H -6.249665 0.265853 -2.077075 H -5.589433 -0.574718 -3.412970 NMA-30water-NPT-pos-1_03209 FINAL SINGLE POINT ENERGY -248.230947181682 Magnitude (Debye) : 4.50699 C -2.418781 -0.758698 -0.839247 H -1.470993 -0.933944 -1.265968 H -2.644819 -1.482698 -0.075065 H -2.350273 0.162412 -0.288780 C -3.464315 -0.630377 -1.915148 O -3.122550 -0.291794 -3.071086 N -4.656615 -1.005814 -1.587354 H -4.858116 -1.344636 -0.629559 C -5.868612 -0.691399 -2.371435 H -6.547355 -1.534874 -2.287812 H -6.254515 0.273786 -2.076414 H -5.585323 -0.583534 -3.402911 NMA-30water-NPT-pos-1_03210 FINAL SINGLE POINT ENERGY -248.231303857520 Magnitude (Debye) : 4.53071 C -2.413436 -0.766017 -0.846453 H -1.474680 -0.942215 -1.263614 H -2.644250 -1.533174 -0.086343 H -2.337968 0.158579 -0.288555 C -3.459094 -0.641669 -1.917121 O -3.120934 -0.296695 -3.084485 N -4.658366 -1.005663 -1.591990 H -4.847237 -1.313347 -0.632305 C -5.867391 -0.687255 -2.372539 H -6.534981 -1.523518 -2.297277 H -6.261770 0.280845 -2.071181 H -5.578529 -0.593303 -3.399265 NMA-30water-NPT-pos-1_03211 FINAL SINGLE POINT ENERGY -248.231723021085 Magnitude (Debye) : 4.52576 C -2.409143 -0.773473 -0.852720 H -1.463837 -0.954217 -1.268675 H -2.643668 -1.582117 -0.103655 H -2.327085 0.158854 -0.289536 C -3.452382 -0.652791 -1.920158 O -3.119592 -0.301961 -3.097314 N -4.661509 -1.005642 -1.595893 H -4.834360 -1.279188 -0.639352 C -5.865153 -0.683119 -2.373637 H -6.525428 -1.512148 -2.304651 H -6.270135 0.285017 -2.062607 H -5.568887 -0.602797 -3.403465 NMA-30water-NPT-pos-1_03212 FINAL SINGLE POINT ENERGY -248.232223248515 Magnitude (Debye) : 4.50086 C -2.405768 -0.781341 -0.857789 H -1.440731 -0.969235 -1.280415 H -2.641746 -1.623878 -0.129737 H -2.318330 0.159635 -0.292602 C -3.444405 -0.663568 -1.924646 O -3.118580 -0.307707 -3.109275 N -4.665601 -1.005557 -1.599388 H -4.821449 -1.244474 -0.645155 C -5.861810 -0.678683 -2.374843 H -6.521519 -1.503941 -2.309417 H -6.278324 0.284754 -2.052126 H -5.557095 -0.611005 -3.414160 NMA-30water-NPT-pos-1_03213 FINAL SINGLE POINT ENERGY -248.232544849311 Magnitude (Debye) : 4.46464 C -2.402742 -0.789824 -0.861806 H -1.412605 -0.985446 -1.295805 H -2.637787 -1.655112 -0.164925 H -2.312149 0.157735 -0.298461 C -3.435505 -0.673888 -1.930826 O -3.117932 -0.314022 -3.120170 N -4.670123 -1.005235 -1.602829 H -4.810377 -1.211147 -0.644098 C -5.857367 -0.673841 -2.376419 H -6.524377 -1.500263 -2.311526 H -6.285361 0.279518 -2.041054 H -5.544546 -0.617150 -3.427896 NMA-30water-NPT-pos-1_03214 FINAL SINGLE POINT ENERGY -248.232701019598 Magnitude (Debye) : 4.42066 C -2.399396 -0.799030 -0.865184 H -1.387545 -1.000746 -1.311355 H -2.631759 -1.675042 -0.207364 H -2.308704 0.151083 -0.307249 C -3.426095 -0.683687 -1.938782 O -3.117654 -0.320962 -3.129900 N -4.674559 -1.004590 -1.606370 H -4.802289 -1.179975 -0.633791 C -5.851983 -0.668763 -2.378661 H -6.532858 -1.500001 -2.311401 H -6.290742 0.269965 -2.030378 H -5.532864 -0.620652 -3.440624 NMA-30water-NPT-pos-1_03215 FINAL SINGLE POINT ENERGY -248.232465892033 Magnitude (Debye) : 4.36672 C -2.395206 -0.808922 -0.868500 H -1.371553 -1.013405 -1.324389 H -2.624316 -1.685617 -0.253282 H -2.307923 0.139058 -0.318346 C -3.416612 -0.692941 -1.948441 O -3.117732 -0.328558 -3.138454 N -4.678446 -1.003635 -1.609830 H -4.797413 -1.150527 -0.616876 C -5.845946 -0.663826 -2.381803 H -6.544117 -1.500303 -2.309814 H -6.294475 0.257809 -2.020668 H -5.523459 -0.621092 -3.449076 NMA-30water-NPT-pos-1_03216 FINAL SINGLE POINT ENERGY -248.231745630418 Magnitude (Debye) : 4.29892 C -2.389866 -0.819308 -0.872428 H -1.367572 -1.022324 -1.333491 H -2.616775 -1.691462 -0.297423 H -2.309565 0.122517 -0.330379 C -3.407480 -0.701654 -1.959597 O -3.118138 -0.336809 -3.145905 N -4.681397 -1.002431 -1.612812 H -4.795373 -1.121920 -0.599382 C -5.839608 -0.659461 -2.385961 H -6.554816 -1.498053 -2.307700 H -6.296953 0.245401 -2.012138 H -5.517225 -0.618197 -3.451576 NMA-30water-NPT-pos-1_03217 FINAL SINGLE POINT ENERGY -248.231355676721 Magnitude (Debye) : 4.21640 C -2.383306 -0.829885 -0.877636 H -1.375406 -1.027106 -1.338553 H -2.610879 -1.698961 -0.334016 H -2.313309 0.103533 -0.341409 C -3.399074 -0.709856 -1.971924 O -3.118841 -0.345684 -3.152383 N -4.683086 -1.001034 -1.614926 H -4.795591 -1.093542 -0.587446 C -5.833303 -0.656008 -2.391098 H -6.562198 -1.491082 -2.305971 H -6.298676 0.235110 -2.004821 H -5.514390 -0.611823 -3.448353 NMA-30water-NPT-pos-1_03218 FINAL SINGLE POINT ENERGY -248.232228815918 Magnitude (Debye) : 4.12256 C -2.375717 -0.840394 -0.884605 H -1.391770 -1.028075 -1.340773 H -2.608148 -1.713707 -0.358593 H -2.318862 0.084748 -0.349303 C -3.391699 -0.717595 -1.984995 O -3.119794 -0.355126 -3.158061 N -4.683253 -0.999469 -1.615949 H -4.797492 -1.065303 -0.584964 C -5.827302 -0.653614 -2.397006 H -6.564692 -1.478753 -2.305379 H -6.299893 0.228656 -1.998815 H -5.514476 -0.601933 -3.441504 NMA-30water-NPT-pos-1_03219 FINAL SINGLE POINT ENERGY -248.233987024780 Magnitude (Debye) : 4.02378 C -2.367610 -0.850808 -0.893423 H -1.410433 -1.026274 -1.342615 H -2.608978 -1.737178 -0.369913 H -2.326064 0.068370 -0.352311 C -3.385578 -0.724945 -1.998297 O -3.120943 -0.365046 -3.163147 N -4.681712 -0.997729 -1.615904 H -4.800621 -1.037544 -0.592609 C -5.821801 -0.652206 -2.403328 H -6.562194 -1.462083 -2.306435 H -6.300368 0.226690 -1.994464 H -5.516417 -0.588563 -3.434592 NMA-30water-NPT-pos-1_03220 FINAL SINGLE POINT ENERGY -248.235241177937 Magnitude (Debye) : 3.92872 C -2.359785 -0.861355 -0.903737 H -1.423154 -1.023266 -1.347410 H -2.612257 -1.765720 -0.370329 H -2.334887 0.055143 -0.349714 C -3.380871 -0.732002 -2.011268 O -3.122241 -0.375333 -3.167891 N -4.678383 -0.995795 -1.615072 H -4.804728 -1.010831 -0.607672 C -5.816904 -0.651509 -2.409648 H -6.556083 -1.443567 -2.309373 H -6.299413 0.228801 -1.992373 H -5.518868 -0.571823 -3.431672 NMA-30water-NPT-pos-1_03221 FINAL SINGLE POINT ENERGY -248.235764851548 Magnitude (Debye) : 3.84864 C -2.353065 -0.872324 -0.914943 H -1.422468 -1.020537 -1.358100 H -2.615890 -1.793003 -0.364256 H -2.345301 0.043924 -0.342202 C -3.377671 -0.738879 -2.023335 O -3.123649 -0.385859 -3.172581 N -4.673285 -0.993648 -1.613964 H -4.809837 -0.985699 -0.624565 C -5.812601 -0.651117 -2.415626 H -6.548916 -1.426697 -2.314186 H -6.296139 0.233887 -1.993226 H -5.520698 -0.551970 -3.435737 NMA-30water-NPT-pos-1_03222 FINAL SINGLE POINT ENERGY -248.236470170070 Magnitude (Debye) : 3.79694 C -2.347902 -0.883914 -0.926509 H -1.405868 -1.018713 -1.375310 H -2.617657 -1.813219 -0.356301 H -2.357072 0.032216 -0.331709 C -3.375999 -0.745694 -2.033956 O -3.125136 -0.396488 -3.177511 N -4.666536 -0.991281 -1.613185 H -4.816148 -0.962428 -0.636574 C -5.808755 -0.650592 -2.421139 H -6.543615 -1.415051 -2.320732 H -6.289798 0.240644 -1.997523 H -5.521427 -0.529583 -3.447233 NMA-30water-NPT-pos-1_03223 FINAL SINGLE POINT ENERGY -248.237453091283 Magnitude (Debye) : 3.78519 C -2.344159 -0.896187 -0.938166 H -1.377677 -1.017364 -1.396540 H -2.615805 -1.822842 -0.350141 H -2.369677 0.017278 -0.320777 C -3.375790 -0.752551 -2.042681 O -3.126674 -0.407092 -3.182947 N -4.658349 -0.988702 -1.613191 H -4.823648 -0.941035 -0.639117 C -5.805159 -0.649580 -2.426297 H -6.542218 -1.411007 -2.328910 H -6.280051 0.247956 -2.005368 H -5.521312 -0.505723 -3.463758 NMA-30water-NPT-pos-1_03224 FINAL SINGLE POINT ENERGY -248.237868273382 Magnitude (Debye) : 3.81732 C -2.341312 -0.909071 -0.949888 H -1.346296 -1.015614 -1.417567 H -2.609349 -1.821116 -0.348057 H -2.382380 -0.002840 -0.311841 C -3.376883 -0.759514 -2.049214 O -3.128244 -0.417566 -3.189075 N -4.649062 -0.985920 -1.614063 H -4.831615 -0.921550 -0.632649 C -5.801649 -0.647920 -2.431358 H -6.544786 -1.414667 -2.338784 H -6.267111 0.255132 -2.016368 H -5.521020 -0.481891 -3.481226 NMA-30water-NPT-pos-1_03225 FINAL SINGLE POINT ENERGY -248.237067153399 Magnitude (Debye) : 3.88722 C -2.338769 -0.922361 -0.961774 H -1.320026 -1.012794 -1.434501 H -2.598178 -1.810042 -0.350733 H -2.394392 -0.028695 -0.306672 C -3.379033 -0.766600 -2.053468 O -3.129850 -0.427843 -3.195978 N -4.639139 -0.982927 -1.615528 H -4.838531 -0.904297 -0.622255 C -5.798169 -0.645677 -2.436594 H -6.549297 -1.423796 -2.350547 H -6.251757 0.261991 -2.029665 H -5.521179 -0.459780 -3.495558 NMA-30water-NPT-pos-1_03226 FINAL SINGLE POINT ENERGY -248.235238561081 Magnitude (Debye) : 3.98195 C -2.336056 -0.935732 -0.973993 H -1.304657 -1.008666 -1.444904 H -2.583051 -1.794190 -0.357157 H -2.405012 -0.059255 -0.306076 C -3.381903 -0.773768 -2.055592 O -3.131516 -0.437897 -3.203608 N -4.629119 -0.979704 -1.617178 H -4.842602 -0.889864 -0.614374 C -5.794740 -0.643068 -2.442208 H -6.552624 -1.434836 -2.364330 H -6.235201 0.268797 -2.044058 H -5.522051 -0.440948 -3.503937 NMA-30water-NPT-pos-1_03227 FINAL SINGLE POINT ENERGY -248.233151367511 Magnitude (Debye) : 4.08646 C -2.332867 -0.948781 -0.986754 H -1.302743 -1.003362 -1.448058 H -2.565417 -1.780107 -0.364793 H -2.413728 -0.092046 -0.309784 C -3.385079 -0.780934 -2.055951 O -3.133287 -0.447737 -3.211793 N -4.619552 -0.976234 -1.618676 H -4.842402 -0.878880 -0.613760 C -5.791379 -0.640361 -2.448280 H -6.551817 -1.444233 -2.380025 H -6.218840 0.276050 -2.058214 H -5.523384 -0.426557 -3.505394 NMA-30water-NPT-pos-1_03228 FINAL SINGLE POINT ENERGY -248.231457782149 Magnitude (Debye) : 4.18684 C -2.329117 -0.961133 -1.000234 H -1.313417 -0.997264 -1.444945 H -2.546938 -1.774718 -0.370489 H -2.420302 -0.123623 -0.316575 C -3.388089 -0.787980 -2.055076 O -3.135211 -0.457395 -3.220267 N -4.610936 -0.972513 -1.619862 H -4.837312 -0.871788 -0.621994 C -5.788057 -0.637772 -2.454748 H -6.545036 -1.449431 -2.397218 H -6.203974 0.284129 -2.070906 H -5.524399 -0.417205 -3.500940 NMA-30water-NPT-pos-1_03229 FINAL SINGLE POINT ENERGY -248.229991444778 Magnitude (Debye) : 4.27199 C -2.325020 -0.972607 -1.014407 H -1.332223 -0.990896 -1.438219 H -2.528771 -1.782656 -0.372320 H -2.424787 -0.150431 -0.324676 C -3.390465 -0.794792 -2.053598 O -3.137350 -0.466909 -3.228730 N -4.603696 -0.968564 -1.620794 H -4.827746 -0.868701 -0.637077 C -5.784712 -0.635402 -2.461412 H -6.532004 -1.449383 -2.415228 H -6.191594 0.292958 -2.081265 H -5.523890 -0.412849 -3.493396 NMA-30water-NPT-pos-1_03230 FINAL SINGLE POINT ENERGY -248.227792176332 Magnitude (Debye) : 4.33499 C -2.321132 -0.983322 -1.028866 H -1.351264 -0.984773 -1.432005 H -2.511071 -1.804051 -0.371290 H -2.427467 -0.169892 -0.332448 C -3.391810 -0.801274 -2.052174 O -3.139774 -0.476314 -3.236903 N -4.598156 -0.964436 -1.621750 H -4.815142 -0.869353 -0.653739 C -5.781255 -0.633209 -2.467971 H -6.514111 -1.444732 -2.433206 H -6.182271 0.301830 -2.088926 H -5.520421 -0.412852 -3.486794 NMA-30water-NPT-pos-1_03231 FINAL SINGLE POINT ENERGY -248.225275215315 Magnitude (Debye) : 4.37384 C -2.318204 -0.993614 -1.042870 H -1.361023 -0.979217 -1.430971 H -2.493229 -1.834869 -0.371103 H -2.428676 -0.181282 -0.339084 C -3.391844 -0.807365 -2.051414 O -3.142545 -0.485633 -3.244565 N -4.594517 -0.960195 -1.623137 H -4.801584 -0.873221 -0.664907 C -5.777560 -0.631002 -2.474106 H -6.494178 -1.437689 -2.450263 H -6.176178 0.309541 -2.094046 H -5.512656 -0.416222 -3.485178 NMA-30water-NPT-pos-1_03232 FINAL SINGLE POINT ENERGY -248.224614383768 Magnitude (Debye) : 4.39010 C -2.316746 -1.003824 -1.055638 H -1.354980 -0.974256 -1.438343 H -2.474528 -1.869309 -0.376264 H -2.428618 -0.185881 -0.344908 C -3.390444 -0.813035 -2.051816 O -3.145702 -0.494869 -3.251566 N -4.592865 -0.955892 -1.625277 H -4.788955 -0.879833 -0.664976 C -5.773449 -0.628486 -2.479600 H -6.475813 -1.431461 -2.465626 H -6.173194 0.314770 -2.097191 H -5.499796 -0.422000 -3.490970 NMA-30water-NPT-pos-1_03233 FINAL SINGLE POINT ENERGY -248.226163539486 Magnitude (Debye) : 4.38553 C -2.316610 -1.014147 -1.066670 H -1.334326 -0.969822 -1.454069 H -2.454598 -1.902069 -0.390275 H -2.427291 -0.186364 -0.351070 C -3.387656 -0.818283 -2.053730 O -3.149247 -0.504017 -3.257825 N -4.593195 -0.951548 -1.628149 H -4.778067 -0.889061 -0.653492 C -5.768719 -0.625369 -2.484441 H -6.462275 -1.429097 -2.478781 H -6.173059 0.316522 -2.099151 H -5.481966 -0.429571 -3.503747 NMA-30water-NPT-pos-1_03234 FINAL SINGLE POINT ENERGY -248.227965646639 Magnitude (Debye) : 4.35981 C -2.317042 -1.024582 -1.075842 H -1.307231 -0.966023 -1.475246 H -2.433551 -1.929530 -0.414809 H -2.424568 -0.185862 -0.358904 C -3.383694 -0.823128 -2.057339 O -3.153151 -0.513063 -3.263328 N -4.595414 -0.947161 -1.631364 H -4.768634 -0.901014 -0.635686 C -5.763240 -0.621506 -2.488818 H -6.455178 -1.432010 -2.489535 H -6.175523 0.314478 -2.100752 H -5.460273 -0.438683 -3.520392 NMA-30water-NPT-pos-1_03235 FINAL SINGLE POINT ENERGY -248.229025974941 Magnitude (Debye) : 4.31140 C -2.317119 -1.034976 -1.083305 H -1.283629 -0.963134 -1.498170 H -2.411909 -1.950198 -0.449538 H -2.420343 -0.187145 -0.369303 C -3.378917 -0.827604 -2.062664 O -3.157366 -0.521988 -3.268118 N -4.599301 -0.942736 -1.634388 H -4.760023 -0.915658 -0.619178 C -5.757034 -0.617007 -2.493037 H -6.453820 -1.439157 -2.497966 H -6.180447 0.309119 -2.102703 H -5.436476 -0.449189 -3.536491 NMA-30water-NPT-pos-1_03236 FINAL SINGLE POINT ENERGY -248.229926822925 Magnitude (Debye) : 4.23993 C -2.316096 -1.045058 -1.089395 H -1.271116 -0.961416 -1.519882 H -2.390467 -1.964874 -0.492264 H -2.414631 -0.192107 -0.382330 C -3.373774 -0.831761 -2.069574 O -3.161819 -0.530764 -3.272278 N -4.604489 -0.938302 -1.636788 H -4.751905 -0.932615 -0.610304 C -5.750262 -0.612204 -2.497394 H -6.455685 -1.447557 -2.504320 H -6.187785 0.301608 -2.105520 H -5.412479 -0.460788 -3.547951 NMA-30water-NPT-pos-1_03237 FINAL SINGLE POINT ENERGY -248.231413189396 Magnitude (Debye) : 4.14803 C -2.313533 -1.054480 -1.094580 H -1.273543 -0.960965 -1.538693 H -2.370112 -1.976609 -0.539264 H -2.407617 -0.201514 -0.397058 C -3.368739 -0.835653 -2.077795 O -3.166418 -0.539350 -3.275926 N -4.610485 -0.933906 -1.638358 H -4.744471 -0.951231 -0.612210 C -5.743157 -0.607520 -2.502090 H -6.457677 -1.453710 -2.508931 H -6.197496 0.293469 -2.109553 H -5.389893 -0.472910 -3.552120 NMA-30water-NPT-pos-1_03238 FINAL SINGLE POINT ENERGY -248.233328121474 Magnitude (Debye) : 4.04217 C -2.309324 -1.062881 -1.099401 H -1.290884 -0.961652 -1.554302 H -2.351660 -1.990075 -0.586047 H -2.399670 -0.214977 -0.411612 C -3.364272 -0.839346 -2.086941 O -3.171068 -0.547692 -3.279218 N -4.616747 -0.929596 -1.639151 H -4.738396 -0.970794 -0.624320 C -5.735981 -0.603333 -2.507181 H -6.457250 -1.454889 -2.512199 H -6.209389 0.286150 -2.115086 H -5.369773 -0.484739 -3.548326 NMA-30water-NPT-pos-1_03239 FINAL SINGLE POINT ENERGY -248.234744909196 Magnitude (Debye) : 3.93300 C -2.303712 -1.070027 -1.104345 H -1.319295 -0.963065 -1.567887 H -2.335713 -2.009804 -0.628652 H -2.391311 -0.231148 -0.423406 C -3.360789 -0.842912 -2.096547 O -3.175683 -0.555727 -3.282370 N -4.622756 -0.925410 -1.639468 H -4.734722 -0.990782 -0.642470 C -5.729023 -0.599882 -2.512570 H -6.453051 -1.449856 -2.514565 H -6.222974 0.280643 -2.122455 H -5.352471 -0.495303 -3.538042 NMA-30water-NPT-pos-1_03240 FINAL SINGLE POINT ENERGY -248.234691107533 Magnitude (Debye) : 3.83432 C -2.297279 -1.075990 -1.109675 H -1.351351 -0.964455 -1.582183 H -2.322587 -2.037617 -0.665028 H -2.383145 -0.248222 -0.429615 C -3.358650 -0.846433 -2.106092 O -3.180195 -0.563384 -3.285643 N -4.628063 -0.921364 -1.639795 H -4.734636 -1.011061 -0.659874 C -5.722589 -0.597233 -2.518021 H -6.445129 -1.439072 -2.516494 H -6.237356 0.277306 -2.132086 H -5.337603 -0.503581 -3.524685 NMA-30water-NPT-pos-1_03241 FINAL SINGLE POINT ENERGY -248.233595094042 Magnitude (Debye) : 3.75998 C -2.290838 -1.081192 -1.115356 H -1.377387 -0.964781 -1.601085 H -2.312308 -2.071171 -0.695422 H -2.375700 -0.264721 -0.427932 C -3.358131 -0.849983 -2.115034 O -3.184550 -0.570600 -3.289319 N -4.632325 -0.917443 -1.640611 H -4.739096 -1.031873 -0.669752 C -5.716963 -0.595278 -2.523204 H -6.434866 -1.424596 -2.518443 H -6.251281 0.275980 -2.144406 H -5.324197 -0.508644 -3.512905 NMA-30water-NPT-pos-1_03242 FINAL SINGLE POINT ENERGY -248.233242436259 Magnitude (Debye) : 3.71930 C -2.285135 -1.086202 -1.121180 H -1.389208 -0.963032 -1.627973 H -2.304633 -2.105101 -0.721473 H -2.369235 -0.280315 -0.417418 C -3.359401 -0.853621 -2.122855 O -3.188700 -0.577324 -3.293654 N -4.635324 -0.913633 -1.642113 H -4.748406 -1.053407 -0.669210 C -5.712341 -0.593780 -2.527817 H -6.424666 -1.409703 -2.520835 H -6.263328 0.276283 -2.159689 H -5.311169 -0.509810 -3.507146 NMA-30water-NPT-pos-1_03243 FINAL SINGLE POINT ENERGY -248.234172475473 Magnitude (Debye) : 3.71455 C -2.280460 -1.091446 -1.127033 H -1.384901 -0.958816 -1.663041 H -2.299084 -2.133577 -0.745004 H -2.363611 -0.296145 -0.398995 C -3.362506 -0.857372 -2.129122 O -3.192605 -0.583529 -3.298834 N -4.636985 -0.909958 -1.644083 H -4.761979 -1.075235 -0.661239 C -5.708784 -0.592439 -2.531727 H -6.417297 -1.398093 -2.524065 H -6.272197 0.277914 -2.177899 H -5.298044 -0.506815 -3.509820 NMA-30water-NPT-pos-1_03244 FINAL SINGLE POINT ENERGY -248.235016437972 Magnitude (Debye) : 3.74239 C -2.276557 -1.097053 -1.133039 H -1.369860 -0.952631 -1.702296 H -2.295025 -2.152316 -0.767313 H -2.358355 -0.314380 -0.375244 C -3.367361 -0.861220 -2.133558 O -3.196240 -0.589217 -3.304938 N -4.637366 -0.906484 -1.646040 H -4.778501 -1.096233 -0.652568 C -5.706230 -0.591008 -2.535065 H -6.414869 -1.392685 -2.528498 H -6.276969 0.280836 -2.198621 H -5.285476 -0.499919 -3.520197 NMA-30water-NPT-pos-1_03245 FINAL SINGLE POINT ENERGY -248.234992578919 Magnitude (Debye) : 3.79622 C -2.272921 -1.102892 -1.139474 H -1.352739 -0.945472 -1.739625 H -2.291766 -2.159534 -0.788965 H -2.352875 -0.337294 -0.349595 C -3.373750 -0.865106 -2.136081 O -3.199598 -0.594422 -3.311911 N -4.636628 -0.903282 -1.647524 H -4.796356 -1.115066 -0.649779 C -5.704559 -0.589385 -2.538172 H -6.417804 -1.394417 -2.534449 H -6.277258 0.285288 -2.221069 H -5.275084 -0.489887 -3.534918 NMA-30water-NPT-pos-1_03246 FINAL SINGLE POINT ENERGY -248.234638819724 Magnitude (Debye) : 3.86774 C -2.269126 -1.108665 -1.146600 H -1.341094 -0.938275 -1.769505 H -2.288655 -2.156233 -0.809821 H -2.346668 -0.366419 -0.325414 C -3.381332 -0.868933 -2.136812 O -3.202683 -0.599207 -3.319559 N -4.634997 -0.900388 -1.648263 H -4.814042 -1.130732 -0.656732 C -5.703667 -0.587653 -2.541456 H -6.424523 -1.401845 -2.542110 H -6.273223 0.291672 -2.244159 H -5.268724 -0.477824 -3.549653 NMA-30water-NPT-pos-1_03247 FINAL SINGLE POINT ENERGY -248.234422190380 Magnitude (Debye) : 3.94874 C -2.264952 -1.113988 -1.154604 H -1.339479 -0.931638 -1.788401 H -2.285127 -2.146123 -0.829169 H -2.339452 -0.402053 -0.305288 C -3.389672 -0.872574 -2.136056 O -3.205515 -0.603657 -3.327578 N -4.632740 -0.897784 -1.648244 H -4.830488 -1.142916 -0.673675 C -5.703493 -0.586016 -2.545254 H -6.432144 -1.411856 -2.551482 H -6.265461 0.300368 -2.266653 H -5.267760 -0.464973 -3.560727 NMA-30water-NPT-pos-1_03248 FINAL SINGLE POINT ENERGY -248.234086124513 Magnitude (Debye) : 4.03344 C -2.260411 -1.118463 -1.163597 H -1.349103 -0.925734 -1.795131 H -2.280751 -2.135018 -0.845965 H -2.331216 -0.443147 -0.290589 C -3.398276 -0.875898 -2.134255 O -3.208139 -0.607865 -3.335616 N -4.630160 -0.895394 -1.647706 H -4.845342 -1.152191 -0.697232 C -5.704020 -0.584698 -2.549776 H -6.437676 -1.420936 -2.562349 H -6.254836 0.311517 -2.287318 H -5.272656 -0.452512 -3.566083 NMA-30water-NPT-pos-1_03249 FINAL SINGLE POINT ENERGY -248.233020684780 Magnitude (Debye) : 4.11951 C -2.255747 -1.121808 -1.173583 H -1.367830 -0.920230 -1.790956 H -2.275241 -2.129253 -0.859305 H -2.322219 -0.487454 -0.281282 C -3.406640 -0.878784 -2.131931 O -3.210630 -0.611929 -3.343330 N -4.627580 -0.893085 -1.647099 H -4.859097 -1.160016 -0.721125 C -5.705261 -0.583846 -2.555069 H -6.438988 -1.426248 -2.574315 H -6.242259 0.324813 -2.305057 H -5.282846 -0.441410 -3.565664 NMA-30water-NPT-pos-1_03250 FINAL SINGLE POINT ENERGY -248.230875443902 Magnitude (Debye) : 4.20601 C -2.251445 -1.124033 -1.184391 H -1.390156 -0.914162 -1.779655 H -2.268420 -2.133139 -0.869118 H -2.312966 -0.531927 -0.275991 C -3.414274 -0.881139 -2.129622 O -3.213077 -0.615938 -3.350425 N -4.625333 -0.890710 -1.646926 H -4.872797 -1.168287 -0.738246 C -5.707243 -0.583478 -2.561020 H -6.435321 -1.426267 -2.586858 H -6.228527 0.339408 -2.319008 H -5.296797 -0.432300 -3.561391 NMA-30water-NPT-pos-1_03251 FINAL SINGLE POINT ENERGY -248.227876400464 Magnitude (Debye) : 4.28813 C -2.248198 -1.125558 -1.195624 H -1.407754 -0.905866 -1.767146 H -2.260160 -2.146891 -0.876666 H -2.304134 -0.573355 -0.272454 C -3.420739 -0.882902 -2.127820 O -3.215566 -0.619969 -3.356675 N -4.623776 -0.888169 -1.647496 H -4.887130 -1.178286 -0.744230 C -5.709963 -0.583470 -2.567371 H -6.427441 -1.421059 -2.599389 H -6.214270 0.353992 -2.328589 H -5.312237 -0.425419 -3.556757 NMA-30water-NPT-pos-1_03252 FINAL SINGLE POINT ENERGY -248.225174815015 Magnitude (Debye) : 4.35402 C -2.246706 -1.127081 -1.206748 H -1.412036 -0.893406 -1.759647 H -2.250364 -2.166847 -0.884319 H -2.296454 -0.609089 -0.268392 C -3.425669 -0.884046 -2.126925 O -3.218160 -0.624086 -3.361920 N -4.623297 -0.885483 -1.648738 H -4.901489 -1.189683 -0.740131 C -5.713345 -0.583567 -2.573779 H -6.417542 -1.412297 -2.611322 H -6.200000 0.367054 -2.333516 H -5.326629 -0.420650 -3.555863 NMA-30water-NPT-pos-1_03253 FINAL SINGLE POINT ENERGY -248.224022755719 Magnitude (Debye) : 4.38940 C -2.247269 -1.129251 -1.217357 H -1.399158 -0.875800 -1.760228 H -2.238995 -2.187644 -0.894747 H -2.290570 -0.637618 -0.262565 C -3.428812 -0.884570 -2.127231 O -3.220898 -0.628337 -3.366073 N -4.624272 -0.882784 -1.650286 H -4.914039 -1.200670 -0.731378 C -5.717196 -0.583424 -2.579941 H -6.408860 -1.402930 -2.622150 H -6.186226 0.377228 -2.333819 H -5.337872 -0.417725 -3.561876 NMA-30water-NPT-pos-1_03254 FINAL SINGLE POINT ENERGY -248.224112613208 Magnitude (Debye) : 4.38543 C -2.249521 -1.132380 -1.227346 H -1.373284 -0.854104 -1.766827 H -2.226114 -2.204425 -0.910122 H -2.286945 -0.658731 -0.255418 C -3.430064 -0.884494 -2.128910 O -3.223785 -0.632753 -3.369105 N -4.626947 -0.880231 -1.651744 H -4.922718 -1.209032 -0.724256 C -5.721208 -0.582683 -2.585712 H -6.404812 -1.396288 -2.631494 H -6.173531 0.383605 -2.329829 H -5.344967 -0.416503 -3.575496 NMA-30water-NPT-pos-1_03255 FINAL SINGLE POINT ENERGY -248.224708916028 Magnitude (Debye) : 4.34085 C -2.252637 -1.136408 -1.236784 H -1.343825 -0.830942 -1.774362 H -2.211889 -2.214073 -0.931693 H -2.285872 -0.673242 -0.248895 C -3.429484 -0.883852 -2.132013 O -3.226789 -0.637343 -3.371028 N -4.631346 -0.877946 -1.652878 H -4.926165 -1.213135 -0.723120 C -5.725029 -0.581089 -2.591145 H -6.407709 -1.394642 -2.639096 H -6.162598 0.385942 -2.322132 H -5.348204 -0.417096 -3.594509 NMA-30water-NPT-pos-1_03256 FINAL SINGLE POINT ENERGY -248.225862331217 Magnitude (Debye) : 4.25985 C -2.255759 -1.141027 -1.245724 H -1.320199 -0.809108 -1.778096 H -2.196551 -2.215674 -0.959676 H -2.287546 -0.682508 -0.245567 C -3.427289 -0.882683 -2.136466 O -3.229844 -0.642086 -3.371891 N -4.637251 -0.875978 -1.653696 H -4.924144 -1.212392 -0.729251 C -5.728386 -0.578618 -2.596422 H -6.417689 -1.397951 -2.644763 H -6.154200 0.384712 -2.311492 H -5.348792 -0.419756 -3.614790 NMA-30water-NPT-pos-1_03257 FINAL SINGLE POINT ENERGY -248.227566082384 Magnitude (Debye) : 4.15087 C -2.258257 -1.145801 -1.254159 H -1.308848 -0.790640 -1.775238 H -2.180317 -2.210606 -0.993330 H -2.292131 -0.687990 -0.247612 C -3.423843 -0.881045 -2.142083 O -3.232867 -0.646940 -3.371806 N -4.644253 -0.874297 -1.654453 H -4.917619 -1.207408 -0.740651 C -5.731176 -0.575499 -2.601749 H -6.432689 -1.403796 -2.648347 H -6.149149 0.380971 -2.298788 H -5.348243 -0.424622 -3.631960 NMA-30water-NPT-pos-1_03258 FINAL SINGLE POINT ENERGY -248.229516083007 Magnitude (Debye) : 4.02695 C -2.259801 -1.150245 -1.262070 H -1.312524 -0.776508 -1.765119 H -2.163321 -2.202351 -1.031154 H -2.299781 -0.690972 -0.256084 C -3.419625 -0.879011 -2.148587 O -3.235785 -0.651846 -3.370972 N -4.651842 -0.872807 -1.655618 H -4.908558 -1.199856 -0.752492 C -5.733476 -0.572104 -2.607262 H -6.449469 -1.408585 -2.649801 H -6.148173 0.376038 -2.284983 H -5.347871 -0.431549 -3.642736 NMA-30water-NPT-pos-1_03259 FINAL SINGLE POINT ENERGY -248.231460922622 Magnitude (Debye) : 3.90452 C -2.260378 -1.153898 -1.269452 H -1.330309 -0.766486 -1.748971 H -2.145586 -2.195721 -1.071228 H -2.310648 -0.692441 -0.270556 C -3.415175 -0.876682 -2.155619 O -3.238537 -0.656737 -3.369686 N -4.659501 -0.871385 -1.657740 H -4.899335 -1.191881 -0.758721 C -5.735484 -0.568805 -2.612963 H -6.464873 -1.409038 -2.649233 H -6.151720 0.371076 -2.271141 H -5.348478 -0.440045 -3.645650 NMA-30water-NPT-pos-1_03260 FINAL SINGLE POINT ENERGY -248.233047328403 Magnitude (Debye) : 3.79855 C -2.260276 -1.156475 -1.276288 H -1.357655 -0.758964 -1.729765 H -2.127128 -2.195191 -1.111679 H -2.324886 -0.693057 -0.289096 C -3.411039 -0.874183 -2.162757 O -3.241068 -0.661539 -3.368322 N -4.666790 -0.869957 -1.661216 H -4.891748 -1.184933 -0.755161 C -5.737452 -0.565859 -2.618695 H -6.476675 -1.403175 -2.646909 H -6.159764 0.366743 -2.258448 H -5.350202 -0.449310 -3.641304 NMA-30water-NPT-pos-1_03261 FINAL SINGLE POINT ENERGY -248.233396361251 Magnitude (Debye) : 3.71740 C -2.260046 -1.158038 -1.282506 H -1.386686 -0.750827 -1.711923 H -2.108182 -2.202713 -1.151085 H -2.342642 -0.693217 -0.308566 C -3.407716 -0.871657 -2.169539 O -3.243320 -0.666183 -3.367309 N -4.673410 -0.868572 -1.666065 H -4.886293 -1.178736 -0.742443 C -5.739637 -0.563361 -2.624135 H -6.483968 -1.390716 -2.643210 H -6.171733 0.363113 -2.248190 H -5.352482 -0.458319 -3.632273 NMA-30water-NPT-pos-1_03262 FINAL SINGLE POINT ENERGY -248.232371762735 Magnitude (Debye) : 3.66231 C -2.260356 -1.159035 -1.287989 H -1.407947 -0.737969 -1.700332 H -2.089390 -2.216522 -1.188523 H -2.364008 -0.693223 -0.325326 C -3.405632 -0.869254 -2.175514 O -3.245238 -0.670605 -3.367078 N -4.679192 -0.867376 -1.671938 H -4.882392 -1.171480 -0.725798 C -5.742262 -0.561245 -2.628857 H -6.487272 -1.373111 -2.638572 H -6.186583 0.359875 -2.241626 H -5.354219 -0.465966 -3.622580 NMA-30water-NPT-pos-1_03263 FINAL SINGLE POINT ENERGY -248.231597631801 Magnitude (Debye) : 3.63143 C -2.261655 -1.160044 -1.292689 H -1.414702 -0.717183 -1.698192 H -2.071703 -2.232032 -1.223322 H -2.388845 -0.693548 -0.336321 C -3.405107 -0.867109 -2.180305 O -3.246769 -0.674757 -3.368012 N -4.684032 -0.866534 -1.678343 H -4.879198 -1.161012 -0.711923 C -5.745453 -0.559316 -2.632441 H -6.488399 -1.353303 -2.633434 H -6.202983 0.356703 -2.239792 H -5.354191 -0.471245 -3.616503 NMA-30water-NPT-pos-1_03264 FINAL SINGLE POINT ENERGY -248.231965749291 Magnitude (Debye) : 3.62315 C -2.263853 -1.161377 -1.296721 H -1.407371 -0.688567 -1.704938 H -2.056041 -2.243980 -1.254831 H -2.416548 -0.695103 -0.340167 C -3.406326 -0.865319 -2.183666 O -3.247861 -0.678605 -3.370378 N -4.687844 -0.866148 -1.684855 H -4.876165 -1.145850 -0.705963 C -5.749176 -0.557311 -2.634620 H -6.489988 -1.335153 -2.628208 H -6.219532 0.353598 -2.243292 H -5.351717 -0.473466 -3.616856 NMA-30water-NPT-pos-1_03265 FINAL SINGLE POINT ENERGY -248.232652757774 Magnitude (Debye) : 3.63659 C -2.266394 -1.162906 -1.300301 H -1.392951 -0.655728 -1.716641 H -2.043009 -2.248326 -1.282396 H -2.445897 -0.699302 -0.337598 C -3.409321 -0.863933 -2.185532 O -3.248464 -0.682137 -3.374278 N -4.690543 -0.866230 -1.691230 H -4.873206 -1.125560 -0.710008 C -5.753222 -0.554985 -2.635393 H -6.494573 -1.322386 -2.623283 H -6.234953 0.351061 -2.252163 H -5.347202 -0.472398 -3.623647 NMA-30water-NPT-pos-1_03266 FINAL SINGLE POINT ENERGY -248.232901829836 Magnitude (Debye) : 3.67094 C -2.268665 -1.164194 -1.303595 H -1.380223 -0.623547 -1.728410 H -2.032750 -2.243286 -1.305458 H -2.475180 -0.707799 -0.330966 C -3.413984 -0.862953 -2.186038 O -3.248544 -0.685359 -3.379645 N -4.692073 -0.866702 -1.697444 H -4.870699 -1.100719 -0.722686 C -5.757316 -0.552223 -2.635024 H -6.503376 -1.317258 -2.619047 H -6.248270 0.350046 -2.265856 H -5.342157 -0.468284 -3.634186 NMA-30water-NPT-pos-1_03267 FINAL SINGLE POINT ENERGY -248.232628670568 Magnitude (Debye) : 3.72603 C -2.270299 -1.164697 -1.306655 H -1.376009 -0.596104 -1.736250 H -2.024906 -2.229694 -1.323694 H -2.502505 -0.722016 -0.323179 C -3.420101 -0.862351 -2.185515 O -3.248103 -0.688302 -3.386280 N -4.692442 -0.867430 -1.703697 H -4.869437 -1.072669 -0.739375 C -5.761271 -0.549104 -2.633932 H -6.515521 -1.319653 -2.615898 H -6.258918 0.351709 -2.283351 H -5.338633 -0.461731 -3.644531 NMA-30water-NPT-pos-1_03268 FINAL SINGLE POINT ENERGY -248.232268887242 Magnitude (Debye) : 3.80301 C -2.271238 -1.163876 -1.309455 H -1.383979 -0.575826 -1.737703 H -2.018638 -2.210864 -1.337129 H -2.526164 -0.742725 -0.316691 C -3.427375 -0.862087 -2.184448 O -3.247185 -0.691016 -3.393903 N -4.691751 -0.868259 -1.710326 H -4.870450 -1.043014 -0.753446 C -5.765060 -0.545867 -2.632554 H -6.528322 -1.327288 -2.614197 H -6.266689 0.357029 -2.303338 H -5.338483 -0.453551 -3.651148 NMA-30water-NPT-pos-1_03269 FINAL SINGLE POINT ENERGY -248.232442528664 Magnitude (Debye) : 3.90231 C -2.271695 -1.161292 -1.311932 H -1.404624 -0.563286 -1.731881 H -2.012758 -2.191839 -1.346174 H -2.544910 -0.769834 -0.312852 C -3.435436 -0.862116 -2.183405 O -3.245865 -0.693561 -3.402190 N -4.690208 -0.869067 -1.717599 H -4.874530 -1.012898 -0.759117 C -5.768781 -0.542792 -2.631240 H -6.538439 -1.336818 -2.614177 H -6.271557 0.366418 -2.324432 H -5.342839 -0.444604 -3.651969 NMA-30water-NPT-pos-1_03270 FINAL SINGLE POINT ENERGY -248.232933194828 Magnitude (Debye) : 4.01918 C -2.272093 -1.156732 -1.314012 H -1.435352 -0.557063 -1.719442 H -2.006071 -2.177779 -1.351572 H -2.558154 -0.802395 -0.311634 C -3.443855 -0.862399 -2.182960 O -3.244229 -0.696005 -3.410820 N -4.688147 -0.869802 -1.725462 H -4.881601 -0.982519 -0.754974 C -5.772593 -0.540084 -2.630203 H -6.543119 -1.345051 -2.615879 H -6.273490 0.379469 -2.345322 H -5.351873 -0.435676 -3.646834 NMA-30water-NPT-pos-1_03271 FINAL SINGLE POINT ENERGY -248.232362593225 Magnitude (Debye) : 4.14135 C -2.273004 -1.150399 -1.315608 H -1.470504 -0.553549 -1.702588 H -1.997890 -2.171754 -1.354271 H -2.566044 -0.838780 -0.311657 C -3.452165 -0.862902 -2.183642 O -3.242371 -0.698415 -3.419498 N -4.686026 -0.870460 -1.733478 H -4.890473 -0.951432 -0.744939 C -5.776658 -0.537814 -2.629510 H -6.540978 -1.349758 -2.619124 H -6.272399 0.394970 -2.364834 H -5.364780 -0.427386 -3.637499 NMA-30water-NPT-pos-1_03272 FINAL SINGLE POINT ENERGY -248.229952438786 Magnitude (Debye) : 4.25142 C -2.275087 -1.142986 -1.316621 H -1.501892 -0.547126 -1.684805 H -1.988407 -2.173234 -1.355304 H -2.569400 -0.877009 -0.310562 C -3.459882 -0.863602 -2.185888 O -3.240385 -0.700853 -3.427978 N -4.684355 -0.871035 -1.741028 H -4.899318 -0.919300 -0.735595 C -5.781095 -0.535910 -2.629101 H -6.532314 -1.350078 -2.623540 H -6.268207 0.411192 -2.381918 H -5.379948 -0.420114 -3.627289 NMA-30water-NPT-pos-1_03273 FINAL SINGLE POINT ENERGY -248.227426846121 Magnitude (Debye) : 4.33169 C -2.278904 -1.135476 -1.316967 H -1.521197 -0.531776 -1.669672 H -1.978543 -2.178551 -1.355744 H -2.569447 -0.915126 -0.305805 C -3.466536 -0.864474 -2.190008 O -3.238348 -0.703375 -3.436061 N -4.683598 -0.871487 -1.747565 H -4.906351 -0.886316 -0.732717 C -5.785912 -0.534185 -2.628845 H -6.519086 -1.346655 -2.628601 H -6.260976 0.426343 -2.395637 H -5.395328 -0.414007 -3.620240 NMA-30water-NPT-pos-1_03274 FINAL SINGLE POINT ENERGY -248.226930635931 Magnitude (Debye) : 4.36919 C -2.284620 -1.128662 -1.316663 H -1.524524 -0.504599 -1.658673 H -1.969400 -2.182829 -1.356689 H -2.567400 -0.951489 -0.295750 C -3.471705 -0.865480 -2.196163 O -3.236309 -0.706023 -3.443579 N -4.684065 -0.871745 -1.752766 H -4.910299 -0.853123 -0.739281 C -5.790941 -0.532369 -2.628624 H -6.504592 -1.341506 -2.633718 H -6.250997 0.439001 -2.405178 H -5.409024 -0.409070 -3.619721 NMA-30water-NPT-pos-1_03275 FINAL SINGLE POINT ENERGY -248.227979626065 Magnitude (Debye) : 4.35925 C -2.291832 -1.122778 -1.315846 H -1.515226 -0.468330 -1.650041 H -1.961772 -2.181899 -1.359224 H -2.564127 -0.984871 -0.280594 C -3.475071 -0.866574 -2.204350 O -3.234285 -0.708820 -3.450403 N -4.685875 -0.871731 -1.756598 H -4.910637 -0.820511 -0.754827 C -5.795846 -0.530167 -2.628452 H -6.492778 -1.337458 -2.638340 H -6.238867 0.448417 -2.409915 H -5.419922 -0.405339 -3.626988 NMA-30water-NPT-pos-1_03276 FINAL SINGLE POINT ENERGY -248.228777423032 Magnitude (Debye) : 4.30612 C -2.299822 -1.117572 -1.314657 H -1.501294 -0.429562 -1.640235 H -1.955917 -2.173391 -1.364333 H -2.560107 -1.014381 -0.262519 C -3.476490 -0.867700 -2.214421 O -3.232281 -0.711782 -3.456474 N -4.688950 -0.871390 -1.759330 H -4.907700 -0.789071 -0.775528 C -5.800238 -0.527355 -2.628519 H -6.487091 -1.336983 -2.642053 H -6.225524 0.454610 -2.409467 H -5.428005 -0.402993 -3.640600 NMA-30water-NPT-pos-1_03277 FINAL SINGLE POINT ENERGY -248.228962047413 Magnitude (Debye) : 4.22151 C -2.307926 -1.112605 -1.313128 H -1.490747 -0.395035 -1.626142 H -1.951521 -2.157082 -1.372838 H -2.555678 -1.039322 -0.244929 C -3.476024 -0.868811 -2.226083 O -3.230295 -0.714915 -3.461814 N -4.693057 -0.870723 -1.761487 H -4.902557 -0.758925 -0.794975 C -5.803828 -0.523891 -2.629152 H -6.489222 -1.340797 -2.644605 H -6.212195 0.458263 -2.403721 H -5.434122 -0.402301 -3.657123 NMA-30water-NPT-pos-1_03278 FINAL SINGLE POINT ENERGY -248.229496176614 Magnitude (Debye) : 4.12119 C -2.315709 -1.107441 -1.311195 H -1.489139 -0.369464 -1.606051 H -1.947729 -2.134790 -1.385361 H -2.551322 -1.059146 -0.231257 C -3.473926 -0.869863 -2.238917 O -3.228320 -0.718224 -3.466535 N -4.697860 -0.869781 -1.763676 H -4.896490 -0.729707 -0.806425 C -5.806532 -0.519961 -2.630689 H -6.498531 -1.347185 -2.645862 H -6.200224 0.460439 -2.392856 H -5.439460 -0.403459 -3.672557 NMA-30water-NPT-pos-1_03279 FINAL SINGLE POINT ENERGY -248.231247764323 Magnitude (Debye) : 4.01965 C -2.322979 -1.101716 -1.308783 H -1.499051 -0.354991 -1.579675 H -1.943269 -2.109873 -1.402313 H -2.547814 -1.073507 -0.223941 C -3.470598 -0.870823 -2.252394 O -3.226336 -0.721704 -3.470828 N -4.703020 -0.868639 -1.766318 H -4.890212 -0.701020 -0.806411 C -5.808468 -0.515896 -2.633373 H -6.512632 -1.352700 -2.645766 H -6.190841 0.462140 -2.377372 H -5.445069 -0.406441 -3.683631 NMA-30water-NPT-pos-1_03280 FINAL SINGLE POINT ENERGY -248.233734969896 Magnitude (Debye) : 3.92599 C -2.329754 -1.095214 -1.305863 H -1.520167 -0.351164 -1.547930 H -1.936756 -2.086249 -1.423866 H -2.546244 -1.082390 -0.223811 C -3.466528 -0.871666 -2.265906 O -3.224320 -0.725345 -3.474953 N -4.708250 -0.867344 -1.769456 H -4.883460 -0.673128 -0.797105 C -5.809891 -0.512022 -2.637284 H -6.528591 -1.353625 -2.644328 H -6.184917 0.463863 -2.358152 H -5.451574 -0.410920 -3.688566 NMA-30water-NPT-pos-1_03281 FINAL SINGLE POINT ENERGY -248.235594719283 Magnitude (Debye) : 3.84467 C -2.336223 -1.087969 -1.302498 H -1.549304 -0.354852 -1.512718 H -1.927208 -2.066955 -1.449835 H -2.547958 -1.086236 -0.229865 C -3.462235 -0.872373 -2.278810 O -3.222242 -0.729131 -3.479214 N -4.713317 -0.865894 -1.772843 H -4.875444 -0.647139 -0.784871 C -5.811117 -0.508539 -2.642306 H -6.543935 -1.347221 -2.641628 H -6.182801 0.465357 -2.336502 H -5.459046 -0.416265 -3.687404 NMA-30water-NPT-pos-1_03282 FINAL SINGLE POINT ENERGY -248.235720868491 Magnitude (Debye) : 3.77879 C -2.342703 -1.080371 -1.298855 H -1.580491 -0.360228 -1.476663 H -1.914586 -2.052832 -1.479470 H -2.554451 -1.086011 -0.239410 C -3.458201 -0.872920 -2.290471 O -3.220066 -0.733041 -3.483915 N -4.717993 -0.864268 -1.776179 H -4.865566 -0.624515 -0.776641 C -5.812448 -0.505473 -2.648125 H -6.557197 -1.332370 -2.637792 H -6.184285 0.465749 -2.314110 H -5.466977 -0.421594 -3.682005 NMA-30water-NPT-pos-1_03283 FINAL SINGLE POINT ENERGY -248.234627170729 Magnitude (Debye) : 3.73160 C -2.349559 -1.073119 -1.295210 H -1.605984 -0.359640 -1.442537 H -1.899943 -2.042253 -1.511290 H -2.567181 -1.083137 -0.248687 C -3.454823 -0.873277 -2.300324 O -3.217743 -0.737052 -3.489304 N -4.722024 -0.862459 -1.779284 H -4.853787 -0.606458 -0.777179 C -5.814108 -0.502703 -2.654265 H -6.568112 -1.309748 -2.632968 H -6.188693 0.464006 -2.292865 H -5.474377 -0.425876 -3.675679 NMA-30water-NPT-pos-1_03284 FINAL SINGLE POINT ENERGY -248.234328256312 Magnitude (Debye) : 3.70621 C -2.357010 -1.066916 -1.291911 H -1.619409 -0.346552 -1.412302 H -1.885019 -2.032089 -1.543182 H -2.587247 -1.079278 -0.254121 C -3.452386 -0.873391 -2.307947 O -3.215222 -0.741142 -3.495528 N -4.725153 -0.860490 -1.782179 H -4.840641 -0.593491 -0.787958 C -5.816193 -0.500002 -2.660190 H -6.577615 -1.281706 -2.627313 H -6.195097 0.459476 -2.274592 H -5.480084 -0.428091 -3.672300 NMA-30water-NPT-pos-1_03285 FINAL SINGLE POINT ENERGY -248.235373089325 Magnitude (Debye) : 3.70529 C -2.364889 -1.062046 -1.289276 H -1.619907 -0.319614 -1.386379 H -1.871576 -2.019163 -1.572777 H -2.614968 -1.076011 -0.253928 C -3.451068 -0.873197 -2.313130 O -3.212477 -0.745302 -3.502614 N -4.727149 -0.858430 -1.785105 H -4.827107 -0.585248 -0.806911 C -5.818662 -0.497100 -2.665456 H -6.587618 -1.251848 -2.621004 H -6.202560 0.452301 -2.260774 H -5.483271 -0.427422 -3.674866 NMA-30water-NPT-pos-1_03286 FINAL SINGLE POINT ENERGY -248.235961845251 Magnitude (Debye) : 3.73152 C -2.372657 -1.058234 -1.287451 H -1.612819 -0.283602 -1.363988 H -1.860859 -2.001341 -1.597884 H -2.649553 -1.074558 -0.249146 C -3.450957 -0.872618 -2.315914 O -3.209513 -0.749536 -3.510463 N -4.727847 -0.856394 -1.788506 H -4.814432 -0.580447 -0.828770 C -5.821356 -0.493761 -2.669852 H -6.600332 -1.224186 -2.614277 H -6.210318 0.443576 -2.252331 H -5.483944 -0.423422 -3.684084 NMA-30water-NPT-pos-1_03287 FINAL SINGLE POINT ENERGY -248.234976861822 Magnitude (Debye) : 3.78765 C -2.379734 -1.054886 -1.286335 H -1.605974 -0.246023 -1.344079 H -1.853300 -1.978085 -1.616869 H -2.689134 -1.075703 -0.243226 C -3.452061 -0.871576 -2.316582 O -3.206369 -0.753860 -3.518862 N -4.727165 -0.854515 -1.792927 H -4.803886 -0.577233 -0.846459 C -5.824070 -0.489867 -2.673446 H -6.617171 -1.201940 -2.607492 H -6.217884 0.435242 -2.249497 H -5.483078 -0.416091 -3.697985 NMA-30water-NPT-pos-1_03288 FINAL SINGLE POINT ENERGY -248.233233714438 Magnitude (Debye) : 3.87454 C -2.385775 -1.051370 -1.285654 H -1.606010 -0.213505 -1.325872 H -1.848411 -1.950568 -1.628885 H -2.731174 -1.079850 -0.240467 C -3.454325 -0.870002 -2.315610 O -3.203115 -0.758303 -3.527517 N -4.725132 -0.852886 -1.798794 H -4.796462 -0.574063 -0.854216 C -5.826680 -0.485478 -2.676490 H -6.637691 -1.186503 -2.601186 H -6.225052 0.429705 -2.251874 H -5.482270 -0.405832 -3.712888 NMA-30water-NPT-pos-1_03289 FINAL SINGLE POINT ENERGY -248.231819250791 Magnitude (Debye) : 3.98782 C -2.390738 -1.047151 -1.285086 H -1.616963 -0.190259 -1.308905 H -1.844834 -1.921488 -1.633971 H -2.773013 -1.087126 -0.244399 C -3.457626 -0.867851 -2.313602 O -3.199843 -0.762894 -3.536094 N -4.721903 -0.851481 -1.806163 H -4.792652 -0.570792 -0.851115 C -5.829214 -0.480802 -2.679287 H -6.659414 -1.177266 -2.596043 H -6.231781 0.429216 -2.258644 H -5.483166 -0.393323 -3.724973 NMA-30water-NPT-pos-1_03290 FINAL SINGLE POINT ENERGY -248.230902714227 Magnitude (Debye) : 4.11753 C -2.394830 -1.041838 -1.284362 H -1.640187 -0.177843 -1.292931 H -1.840605 -1.894509 -1.632957 H -2.812345 -1.097473 -0.256791 C -3.461771 -0.865103 -2.311216 O -3.196656 -0.767663 -3.544260 N -4.717751 -0.850150 -1.814671 H -4.792437 -0.568872 -0.841665 C -5.831830 -0.476087 -2.682064 H -6.678713 -1.172332 -2.592751 H -6.237978 0.435169 -2.268890 H -5.486967 -0.379364 -3.731530 NMA-30water-NPT-pos-1_03291 FINAL SINGLE POINT ENERGY -248.230329401679 Magnitude (Debye) : 4.25105 C -2.398417 -1.035254 -1.283337 H -1.674527 -0.175175 -1.277797 H -1.833729 -1.873221 -1.627100 H -2.847569 -1.110740 -0.277278 C -3.466476 -0.861771 -2.309105 O -3.193651 -0.772625 -3.551702 N -4.713033 -0.848679 -1.823750 H -4.795453 -0.570429 -0.832797 C -5.834737 -0.471505 -2.684906 H -6.692106 -1.169522 -2.591811 H -6.243280 0.447587 -2.281872 H -5.494159 -0.364743 -3.731593 NMA-30water-NPT-pos-1_03292 FINAL SINGLE POINT ENERGY -248.229710385533 Magnitude (Debye) : 4.37597 C -2.401919 -1.027546 -1.282038 H -1.716368 -0.178397 -1.263322 H -1.823024 -1.859792 -1.617525 H -2.878005 -1.126772 -0.303437 C -3.471364 -0.857899 -2.307869 O -3.190894 -0.777779 -3.558136 N -4.708146 -0.846870 -1.832868 H -4.801167 -0.577191 -0.830419 C -5.838096 -0.467088 -2.687737 H -6.697242 -1.167125 -2.593403 H -6.246995 0.465071 -2.297089 H -5.504427 -0.350133 -3.726103 NMA-30water-NPT-pos-1_03293 FINAL SINGLE POINT ENERGY -248.228384123249 Magnitude (Debye) : 4.48087 C -2.405744 -1.019268 -1.280674 H -1.759829 -0.180854 -1.249162 H -1.808782 -1.853976 -1.604798 H -2.903961 -1.145483 -0.331254 C -3.475981 -0.853563 -2.308025 O -3.188420 -0.783102 -3.563321 N -4.703493 -0.844577 -1.841664 H -4.809014 -0.589953 -0.837572 C -5.841966 -0.462727 -2.690358 H -6.693441 -1.164306 -2.597334 H -6.248285 0.485246 -2.314142 H -5.516737 -0.336028 -3.717703 NMA-30water-NPT-pos-1_03294 FINAL SINGLE POINT ENERGY -248.226812005017 Magnitude (Debye) : 4.55552 C -2.410226 -1.011282 -1.279575 H -1.797966 -0.174270 -1.234717 H -1.792704 -1.853219 -1.588988 H -2.926500 -1.166850 -0.356083 C -3.479864 -0.848863 -2.309985 O -3.186246 -0.788561 -3.567095 N -4.699465 -0.841731 -1.850012 H -4.818547 -0.608482 -0.853883 C -5.846294 -0.458221 -2.692523 H -6.681863 -1.161300 -2.603076 H -6.246506 0.505473 -2.332516 H -5.529601 -0.322744 -3.710131 NMA-30water-NPT-pos-1_03295 FINAL SINGLE POINT ENERGY -248.226379756073 Magnitude (Debye) : 4.59256 C -2.415500 -1.004389 -1.279047 H -1.825763 -0.152443 -1.219205 H -1.777125 -1.853742 -1.570092 H -2.946790 -1.190732 -0.374049 C -3.482606 -0.843921 -2.314039 O -3.184379 -0.794116 -3.569391 N -4.696412 -0.838328 -1.858040 H -4.829578 -0.631678 -0.875635 C -5.850901 -0.453319 -2.694060 H -6.665359 -1.159393 -2.609860 H -6.241481 0.523512 -2.351437 H -5.541506 -0.310503 -3.707079 NMA-30water-NPT-pos-1_03296 FINAL SINGLE POINT ENERGY -248.227304826279 Magnitude (Debye) : 4.59025 C -2.421384 -0.998880 -1.279194 H -1.843207 -0.115793 -1.202044 H -1.764095 -1.851850 -1.548448 H -2.965287 -1.216532 -0.383413 C -3.483922 -0.838864 -2.320312 O -3.182818 -0.799726 -3.570254 N -4.694593 -0.834414 -1.866089 H -4.842244 -0.657947 -0.896553 C -5.855492 -0.447772 -2.694971 H -6.647830 -1.160577 -2.616821 H -6.233626 0.537980 -2.369846 H -5.551395 -0.299609 -3.710774 NMA-30water-NPT-pos-1_03297 FINAL SINGLE POINT ENERGY -248.228397418754 Magnitude (Debye) : 4.55322 C -2.427495 -0.994459 -1.279848 H -1.854822 -0.071564 -1.183215 H -1.754773 -1.844877 -1.524907 H -2.981333 -1.242947 -0.385064 C -3.483682 -0.833816 -2.328730 O -3.181548 -0.805349 -3.569840 N -4.694147 -0.830039 -1.874569 H -4.856826 -0.685839 -0.910024 C -5.859724 -0.441402 -2.695485 H -6.633049 -1.166702 -2.623197 H -6.223922 0.548560 -2.386482 H -5.558984 -0.290577 -3.721022 NMA-30water-NPT-pos-1_03298 FINAL SINGLE POINT ENERGY -248.229065150243 Magnitude (Debye) : 4.48899 C -2.433513 -0.990568 -1.280631 H -1.866275 -0.029343 -1.163202 H -1.749187 -1.831661 -1.500785 H -2.993520 -1.268084 -0.381822 C -3.481935 -0.828895 -2.339001 O -3.180531 -0.810940 -3.568414 N -4.695115 -0.825216 -1.883702 H -4.873231 -0.714674 -0.912701 C -5.863326 -0.434202 -2.696008 H -6.623243 -1.178282 -2.628507 H -6.213796 0.555971 -2.400038 H -5.564710 -0.284096 -3.735404 NMA-30water-NPT-pos-1_03299 FINAL SINGLE POINT ENERGY -248.229194423983 Magnitude (Debye) : 4.40412 C -2.439320 -0.986675 -1.281105 H -1.881842 0.002980 -1.142698 H -1.746208 -1.812645 -1.477720 H -3.000476 -1.289872 -0.377115 C -3.478897 -0.824213 -2.350614 O -3.179702 -0.816450 -3.566345 N -4.697479 -0.819920 -1.893350 H -4.890469 -0.744539 -0.906855 C -5.866196 -0.426393 -2.697002 H -6.618333 -1.193711 -2.632603 H -6.204906 0.561695 -2.409342 H -5.569386 -0.280803 -3.750424 NMA-30water-NPT-pos-1_03300 FINAL SINGLE POINT ENERGY -248.229115423535 Magnitude (Debye) : 4.30461 C -2.444981 -0.982373 -1.280891 H -1.903759 0.020732 -1.122364 H -1.743733 -1.789634 -1.457471 H -3.001540 -1.306550 -0.373818 C -3.474916 -0.819869 -2.362867 O -3.178957 -0.821832 -3.564086 N -4.701162 -0.814132 -1.903097 H -4.906776 -0.775618 -0.898896 C -5.868401 -0.418372 -2.698861 H -6.616422 -1.209601 -2.635566 H -6.198838 0.567417 -2.413568 H -5.573815 -0.281034 -3.762795 NMA-30water-NPT-pos-1_03301 FINAL SINGLE POINT ENERGY -248.229542954747 Magnitude (Debye) : 4.19875 C -2.450658 -0.977405 -1.279744 H -1.932364 0.022627 -1.102677 H -1.739156 -1.765197 -1.441683 H -2.997070 -1.317043 -0.373575 C -3.470420 -0.815946 -2.374916 O -3.178156 -0.827036 -3.562139 N -4.705996 -0.807877 -1.912497 H -4.920306 -0.807625 -0.895713 C -5.870091 -0.410556 -2.701830 H -6.615057 -1.222008 -2.637554 H -6.196768 0.574295 -2.412427 H -5.578524 -0.284669 -3.770318 NMA-30water-NPT-pos-1_03302 FINAL SINGLE POINT ENERGY -248.230922383341 Magnitude (Debye) : 4.09800 C -2.456520 -0.971724 -1.277604 H -1.966296 0.010775 -1.083794 H -1.730196 -1.741697 -1.431643 H -2.988460 -1.321213 -0.376538 C -3.465859 -0.812509 -2.385857 O -3.177126 -0.832019 -3.561011 N -4.711701 -0.801220 -1.921243 H -4.929752 -0.839771 -0.901962 C -5.871434 -0.403241 -2.705960 H -6.612356 -1.227695 -2.638686 H -6.199213 0.582362 -2.406304 H -5.583651 -0.291098 -3.772320 NMA-30water-NPT-pos-1_03303 FINAL SINGLE POINT ENERGY -248.232389646485 Magnitude (Debye) : 4.01522 C -2.462693 -0.965589 -1.274621 H -2.002563 -0.009154 -1.065362 H -1.715884 -1.720293 -1.428073 H -2.977986 -1.319985 -0.381390 C -3.461672 -0.809603 -2.394841 O -3.175695 -0.836746 -3.561170 N -4.717919 -0.794244 -1.929244 H -4.934660 -0.871061 -0.918968 C -5.872598 -0.396521 -2.711126 H -6.607622 -1.224914 -2.639008 H -6.205988 0.590420 -2.396261 H -5.588950 -0.299291 -3.769778 NMA-30water-NPT-pos-1_03304 FINAL SINGLE POINT ENERGY -248.232640268814 Magnitude (Debye) : 3.96202 C -2.469226 -0.959597 -1.271153 H -2.036796 -0.028155 -1.046359 H -1.697118 -1.700481 -1.431022 H -2.968459 -1.315286 -0.385668 C -3.458255 -0.807260 -2.401210 O -3.173736 -0.841198 -3.562982 N -4.724257 -0.787028 -1.936643 H -4.935524 -0.900684 -0.944530 C -5.873739 -0.390303 -2.717058 H -6.601523 -1.213730 -2.638482 H -6.216363 0.596545 -2.383877 H -5.593875 -0.307928 -3.765160 NMA-30water-NPT-pos-1_03305 FINAL SINGLE POINT ENERGY -248.232080422893 Magnitude (Debye) : 3.94688 C -2.476078 -0.954518 -1.267682 H -2.064364 -0.036016 -1.025296 H -1.676374 -1.680512 -1.439909 H -2.962636 -1.309660 -0.386531 C -3.455922 -0.805494 -2.404609 O -3.171183 -0.845366 -3.566640 N -4.730310 -0.779620 -1.943786 H -4.933707 -0.928364 -0.973295 C -5.874980 -0.384362 -2.723414 H -6.595960 -1.195990 -2.636997 H -6.229306 0.598876 -2.370968 H -5.597739 -0.315583 -3.761849 NMA-30water-NPT-pos-1_03306 FINAL SINGLE POINT ENERGY -248.232416773954 Magnitude (Debye) : 3.97396 C -2.483062 -0.950862 -1.264601 H -2.082666 -0.026305 -1.001271 H -1.656767 -1.658302 -1.453670 H -2.962402 -1.305526 -0.381966 C -3.454876 -0.804302 -2.405044 O -3.168047 -0.849244 -3.572113 N -4.735703 -0.772024 -1.951124 H -4.931098 -0.954490 -0.998200 C -5.876381 -0.378414 -2.729880 H -6.593652 -1.174932 -2.634415 H -6.243722 0.596329 -2.359274 H -5.599985 -0.320929 -3.763084 NMA-30water-NPT-pos-1_03307 FINAL SINGLE POINT ENERGY -248.233802103683 Magnitude (Debye) : 4.04142 C -2.489830 -0.948517 -1.261993 H -2.092889 -0.000745 -0.975262 H -1.641061 -1.632266 -1.470971 H -2.968055 -1.304377 -0.371976 C -3.455197 -0.803661 -2.402876 O -3.164404 -0.852819 -3.579142 N -4.740142 -0.764229 -1.958990 H -4.929409 -0.979738 -1.013580 C -5.877935 -0.372218 -2.736274 H -6.597324 -1.154291 -2.630669 H -6.258651 0.589013 -2.350184 H -5.600505 -0.322921 -3.770647 NMA-30water-NPT-pos-1_03308 FINAL SINGLE POINT ENERGY -248.234390209705 Magnitude (Debye) : 4.14037 C -2.496017 -0.946861 -1.259592 H -2.098998 0.032392 -0.949982 H -1.630990 -1.601805 -1.490435 H -2.978199 -1.306458 -0.358875 C -3.456843 -0.803535 -2.398743 O -3.160380 -0.856070 -3.587283 N -4.743474 -0.756269 -1.967367 H -4.929441 -1.004136 -1.018554 C -5.879617 -0.365674 -2.742610 H -6.608543 -1.136996 -2.625941 H -6.273414 0.578317 -2.344545 H -5.599838 -0.320911 -3.784028 NMA-30water-NPT-pos-1_03309 FINAL SINGLE POINT ENERGY -248.232754290050 Magnitude (Debye) : 4.25717 C -2.501413 -0.945163 -1.256964 H -2.105299 0.063640 -0.928463 H -1.626913 -1.567467 -1.510838 H -2.990351 -1.311113 -0.346371 C -3.459669 -0.803878 -2.393439 O -3.156122 -0.858966 -3.595981 N -4.745699 -0.748270 -1.975860 H -4.930984 -1.026434 -1.017420 C -5.881447 -0.358903 -2.749059 H -6.626738 -1.124073 -2.620815 H -6.287665 0.566681 -2.342579 H -5.599064 -0.314652 -3.800672 NMA-30water-NPT-pos-1_03310 FINAL SINGLE POINT ENERGY -248.229461053104 Magnitude (Debye) : 4.37816 C -2.506023 -0.942827 -1.253710 H -2.114977 0.085894 -0.912937 H -1.627757 -1.530833 -1.531272 H -3.001819 -1.317414 -0.338128 C -3.463446 -0.804638 -2.387797 O -3.151771 -0.861473 -3.604649 N -4.746920 -0.740408 -1.983924 H -4.933368 -1.044514 -1.016624 C -5.883521 -0.352210 -2.755848 H -6.649133 -1.114553 -2.616275 H -6.301331 0.557054 -2.343974 H -5.599435 -0.304251 -3.817112 NMA-30water-NPT-pos-1_03311 FINAL SINGLE POINT ENERGY -248.226251738689 Magnitude (Debye) : 4.49276 C -2.510008 -0.939451 -1.249587 H -2.129794 0.095363 -0.904492 H -1.631277 -1.494190 -1.551211 H -3.010411 -1.324672 -0.336641 C -3.467883 -0.805760 -2.382588 O -3.147443 -0.863556 -3.612725 N -4.747292 -0.732841 -1.991098 H -4.936019 -1.056335 -1.021430 C -5.885970 -0.345959 -2.763145 H -6.671706 -1.106380 -2.613493 H -6.314379 0.552126 -2.348137 H -5.601978 -0.290087 -3.830237 NMA-30water-NPT-pos-1_03312 FINAL SINGLE POINT ENERGY -248.224607298468 Magnitude (Debye) : 4.59331 C -2.513608 -0.934837 -1.244563 H -2.150206 0.091530 -0.903059 H -1.634720 -1.459991 -1.570433 H -3.014834 -1.332734 -0.342671 C -3.472653 -0.807187 -2.378473 O -3.143228 -0.865186 -3.619725 N -4.747001 -0.725661 -1.997142 H -4.938749 -1.060647 -1.034222 C -5.888923 -0.340413 -2.770995 H -6.690520 -1.097548 -2.613547 H -6.326526 0.553529 -2.354549 H -5.607244 -0.272730 -3.838180 NMA-30water-NPT-pos-1_03313 FINAL SINGLE POINT ENERGY -248.224348659179 Magnitude (Debye) : 4.67384 C -2.517051 -0.929042 -1.238862 H -2.175465 0.077134 -0.907420 H -1.635823 -1.430204 -1.588775 H -3.014855 -1.342116 -0.355145 C -3.477430 -0.808867 -2.375975 O -3.139204 -0.866347 -3.625276 N -4.746256 -0.718870 -2.002078 H -4.941845 -1.057343 -1.054058 C -5.892488 -0.335648 -2.779301 H -6.702738 -1.086861 -2.617199 H -6.337052 0.561377 -2.363021 H -5.615213 -0.252847 -3.840724 NMA-30water-NPT-pos-1_03314 FINAL SINGLE POINT ENERGY -248.223894589664 Magnitude (Debye) : 4.72975 C -2.520487 -0.922427 -1.232974 H -2.203655 0.058305 -0.915166 H -1.633702 -1.405790 -1.605785 H -3.011263 -1.353990 -0.371402 C -3.481911 -0.810753 -2.375471 O -3.135451 -0.867039 -3.629118 N -4.745273 -0.712375 -2.006182 H -4.946082 -1.047548 -1.076835 C -5.896725 -0.331537 -2.787840 H -6.707160 -1.074260 -2.624771 H -6.344863 0.574371 -2.373682 H -5.625324 -0.231115 -3.839320 NMA-30water-NPT-pos-1_03315 FINAL SINGLE POINT ENERGY -248.222353708382 Magnitude (Debye) : 4.75854 C -2.523973 -0.915656 -1.227602 H -2.231929 0.044176 -0.922844 H -1.629092 -1.386589 -1.620543 H -3.005552 -1.369961 -0.387859 C -3.485832 -0.812808 -2.377192 O -3.132044 -0.867278 -3.631103 N -4.744255 -0.706008 -2.009920 H -4.952613 -1.033354 -1.096185 C -5.901611 -0.327792 -2.796319 H -6.704409 -1.060886 -2.636103 H -6.348813 0.590368 -2.386745 H -5.636580 -0.208147 -3.836717 NMA-30water-NPT-pos-1_03316 FINAL SINGLE POINT ENERGY -248.221586013072 Magnitude (Debye) : 4.75970 C -2.527491 -0.909516 -1.223488 H -2.257435 0.044347 -0.926789 H -1.623766 -1.371596 -1.631798 H -2.999273 -1.391460 -0.401179 C -3.488992 -0.815001 -2.381209 O -3.129058 -0.867092 -3.631186 N -4.743394 -0.699595 -2.013784 H -4.962530 -1.016948 -1.105823 C -5.907008 -0.324037 -2.804462 H -6.696833 -1.048957 -2.650589 H -6.348097 0.607090 -2.402225 H -5.647772 -0.184488 -3.836155 NMA-30water-NPT-pos-1_03317 FINAL SINGLE POINT ENERGY -248.223476645419 Magnitude (Debye) : 4.73271 C -2.530953 -0.904504 -1.221118 H -2.278941 0.063535 -0.924780 H -1.619591 -1.359410 -1.638329 H -2.993231 -1.418866 -0.409623 C -3.491266 -0.817298 -2.387429 O -3.126551 -0.866515 -3.629418 N -4.742899 -0.693043 -2.018041 H -4.976068 -0.999338 -1.103020 C -5.912644 -0.319869 -2.812106 H -6.687965 -1.041329 -2.667320 H -6.342540 0.622688 -2.419747 H -5.657774 -0.160708 -3.840199 NMA-30water-NPT-pos-1_03318 FINAL SINGLE POINT ENERGY -248.226719701451 Magnitude (Debye) : 4.67586 C -2.534219 -0.900533 -1.220540 H -2.297621 0.097707 -0.917185 H -1.617751 -1.348644 -1.639322 H -2.987071 -1.450834 -0.413770 C -3.492617 -0.819656 -2.395582 O -3.124549 -0.865586 -3.625947 N -4.743008 -0.686390 -2.022594 H -4.992036 -0.979756 -1.090507 C -5.918168 -0.314954 -2.819261 H -6.681381 -1.040575 -2.685352 H -6.332701 0.636069 -2.438495 H -5.665826 -0.137572 -3.849684 NMA-30water-NPT-pos-1_03319 FINAL SINGLE POINT ENERGY -248.228761751312 Magnitude (Debye) : 4.58855 C -2.537198 -0.897105 -1.221435 H -2.315927 0.136686 -0.906194 H -1.618347 -1.338221 -1.634600 H -2.979600 -1.484453 -0.416041 C -3.493100 -0.822019 -2.405211 O -3.123032 -0.864346 -3.621017 N -4.743951 -0.679746 -2.027101 H -5.008150 -0.956465 -1.074683 C -5.923248 -0.309128 -2.826107 H -6.679180 -1.047685 -2.704019 H -6.319833 0.647023 -2.457277 H -5.671643 -0.116148 -3.863422 NMA-30water-NPT-pos-1_03320 FINAL SINGLE POINT ENERGY -248.229126099260 Magnitude (Debye) : 4.47439 C -2.539919 -0.893704 -1.223346 H -2.335980 0.169854 -0.894246 H -1.620344 -1.327520 -1.624708 H -2.969564 -1.516133 -0.419446 C -3.492865 -0.824317 -2.415684 O -3.121920 -0.862839 -3.614972 N -4.745872 -0.673210 -2.031215 H -5.021957 -0.928004 -1.062119 C -5.927670 -0.302472 -2.832909 H -6.681010 -1.061169 -2.723062 H -6.305693 0.656156 -2.474673 H -5.675291 -0.097713 -3.878836 NMA-30water-NPT-pos-1_03321 FINAL SINGLE POINT ENERGY -248.229017761628 Magnitude (Debye) : 4.34255 C -2.542510 -0.889991 -1.225847 H -2.358925 0.189587 -0.883137 H -1.621827 -1.316357 -1.610821 H -2.956306 -1.542629 -0.426412 C -3.492154 -0.826467 -2.426218 O -3.121081 -0.861109 -3.608255 N -4.748789 -0.666827 -2.034749 H -5.031592 -0.893857 -1.057174 C -5.931351 -0.295288 -2.839937 H -6.684458 -1.077392 -2.742485 H -6.292263 0.664604 -2.489264 H -5.676966 -0.083494 -3.893041 NMA-30water-NPT-pos-1_03322 FINAL SINGLE POINT ENERGY -248.229662190699 Magnitude (Debye) : 4.20729 C -2.545141 -0.885832 -1.228637 H -2.384987 0.192107 -0.873813 H -1.620543 -1.304781 -1.594496 H -2.940057 -1.561786 -0.438111 C -3.491283 -0.828380 -2.435932 O -3.120346 -0.859205 -3.601396 N -4.752603 -0.660585 -2.037730 H -5.036164 -0.854504 -1.061081 C -5.934290 -0.287965 -2.847393 H -6.686457 -1.091927 -2.762290 H -6.281408 0.673519 -2.499926 H -5.676815 -0.074378 -3.903786 NMA-30water-NPT-pos-1_03323 FINAL SINGLE POINT ENERGY -248.231223135144 Magnitude (Debye) : 4.08655 C -2.547943 -0.881290 -1.231587 H -2.413690 0.177459 -0.866351 H -1.614689 -1.292749 -1.577326 H -2.921943 -1.572942 -0.454252 C -3.490615 -0.829966 -2.443933 O -3.119542 -0.857177 -3.594982 N -4.757116 -0.654428 -2.040410 H -5.035880 -0.811188 -1.071791 C -5.936513 -0.280832 -2.855373 H -6.684611 -1.100974 -2.782294 H -6.274540 0.683437 -2.506110 H -5.674839 -0.070709 -3.909995 NMA-30water-NPT-pos-1_03324 FINAL SINGLE POINT ENERGY -248.232581983343 Magnitude (Debye) : 3.99913 C -2.550949 -0.876636 -1.234769 H -2.444059 0.149533 -0.859830 H -1.603675 -1.279834 -1.560610 H -2.903804 -1.577090 -0.473153 C -3.490506 -0.831141 -2.449418 O -3.118517 -0.855075 -3.589593 N -4.762070 -0.648289 -2.043225 H -5.031966 -0.765521 -1.084362 C -5.938053 -0.274058 -2.863846 H -6.677925 -1.102261 -2.802099 H -6.272411 0.693865 -2.508017 H -5.670852 -0.072194 -3.911976 NMA-30water-NPT-pos-1_03325 FINAL SINGLE POINT ENERGY -248.232651948695 Magnitude (Debye) : 3.96030 C -2.554068 -0.872370 -1.238456 H -2.474813 0.116086 -0.852134 H -1.588455 -1.265152 -1.545215 H -2.887885 -1.576770 -0.492078 C -3.491261 -0.831828 -2.451809 O -3.117172 -0.852948 -3.585708 N -4.767197 -0.642117 -2.046678 H -5.026215 -0.718937 -1.092445 C -5.938926 -0.267626 -2.872657 H -6.667026 -1.095431 -2.821136 H -6.275105 0.703339 -2.506575 H -5.664477 -0.077930 -3.911326 NMA-30water-NPT-pos-1_03326 FINAL SINGLE POINT ENERGY -248.231928044478 Magnitude (Debye) : 3.97618 C -2.557117 -0.869160 -1.243048 H -2.504704 0.087648 -0.840031 H -1.571217 -1.247576 -1.531642 H -2.876382 -1.575518 -0.507911 C -3.493075 -0.831962 -2.450855 O -3.115478 -0.850840 -3.583629 N -4.772287 -0.635909 -2.051114 H -5.020093 -0.672235 -1.091350 C -5.939113 -0.261361 -2.881565 H -6.654063 -1.082086 -2.838751 H -6.282181 0.709972 -2.503223 H -5.655211 -0.086537 -3.910530 NMA-30water-NPT-pos-1_03327 FINAL SINGLE POINT ENERGY -248.232196710380 Magnitude (Debye) : 4.04039 C -2.559874 -0.867583 -1.248870 H -2.532976 0.073589 -0.820403 H -1.554628 -1.226105 -1.520189 H -2.870849 -1.576741 -0.518197 C -3.496012 -0.831487 -2.446698 O -3.113488 -0.848789 -3.583411 N -4.777242 -0.629705 -2.056487 H -5.013922 -0.625633 -1.081188 C -5.938538 -0.254994 -2.890318 H -6.642319 -1.065472 -2.854326 H -6.292884 0.712156 -2.499598 H -5.642587 -0.096421 -3.912189 NMA-30water-NPT-pos-1_03328 FINAL SINGLE POINT ENERGY -248.233724497918 Magnitude (Debye) : 4.13650 C -2.562161 -0.867733 -1.255862 H -2.559535 0.076391 -0.792684 H -1.541045 -1.200193 -1.511092 H -2.871677 -1.582350 -0.522234 C -3.500001 -0.830354 -2.439842 O -3.111317 -0.846824 -3.584872 N -4.782058 -0.623536 -2.062352 H -5.006988 -0.579357 -1.066966 C -5.937072 -0.248255 -2.898740 H -6.635363 -1.049593 -2.867410 H -6.306332 0.709145 -2.497209 H -5.626442 -0.106077 -3.918007 NMA-30water-NPT-pos-1_03329 FINAL SINGLE POINT ENERGY -248.234583868186 Magnitude (Debye) : 4.24550 C -2.563933 -0.869142 -1.263439 H -2.584503 0.090141 -0.760101 H -1.531951 -1.169937 -1.504600 H -2.877935 -1.592032 -0.521498 C -3.504856 -0.828521 -2.431067 O -3.109113 -0.844965 -3.587625 N -4.786746 -0.617392 -2.068090 H -4.998413 -0.534116 -1.055510 C -5.934580 -0.241001 -2.906796 H -6.635715 -1.037714 -2.877850 H -6.321679 0.701350 -2.497172 H -5.607197 -0.114336 -3.928007 NMA-30water-NPT-pos-1_03330 FINAL SINGLE POINT ENERGY -248.233475353757 Magnitude (Debye) : 4.35261 C -2.565309 -0.871135 -1.270688 H -2.607725 0.105276 -0.727977 H -1.527686 -1.136101 -1.501004 H -2.887686 -1.603730 -0.519035 C -3.510318 -0.825956 -2.421294 O -3.107029 -0.843219 -3.591170 N -4.791282 -0.611222 -2.073150 H -4.987838 -0.491030 -1.052277 C -5.931006 -0.233333 -2.914599 H -6.643566 -1.030887 -2.885846 H -6.338234 0.690334 -2.500063 H -5.585929 -0.120439 -3.940486 NMA-30water-NPT-pos-1_03331 FINAL SINGLE POINT ENERGY -248.230890652070 Magnitude (Debye) : 4.44970 C -2.566542 -0.873150 -1.276695 H -2.628763 0.113628 -0.701273 H -1.527440 -1.099991 -1.500634 H -2.898590 -1.614869 -0.518241 C -3.516095 -0.822646 -2.411473 O -3.105206 -0.841578 -3.594975 N -4.795598 -0.604961 -2.077170 H -4.975624 -0.451248 -1.059753 C -5.926420 -0.225607 -2.922355 H -6.656504 -1.027635 -2.891915 H -6.355498 0.678496 -2.505921 H -5.564178 -0.123972 -3.952772 NMA-30water-NPT-pos-1_03332 FINAL SINGLE POINT ENERGY -248.228196377722 Magnitude (Debye) : 4.53381 C -2.567939 -0.874830 -1.280754 H -2.647125 0.110367 -0.683331 H -1.529554 -1.063213 -1.503815 H -2.908445 -1.623462 -0.521800 C -3.521898 -0.818602 -2.402484 O -3.103767 -0.840029 -3.598548 N -4.799598 -0.598553 -2.080039 H -4.962802 -0.415543 -1.077032 C -5.920999 -0.218301 -2.930275 H -6.670543 -1.025040 -2.896781 H -6.373087 0.668470 -2.514433 H -5.543568 -0.124742 -3.962280 NMA-30water-NPT-pos-1_03333 FINAL SINGLE POINT ENERGY -248.226317787388 Magnitude (Debye) : 4.60448 C -2.569790 -0.875998 -1.282467 H -2.662481 0.094080 -0.675554 H -1.532146 -1.027389 -1.510784 H -2.915553 -1.628733 -0.531111 C -3.527470 -0.813857 -2.395084 O -3.102825 -0.838553 -3.601486 N -4.803184 -0.591981 -2.081894 H -4.950931 -0.384016 -1.099901 C -5.914989 -0.211845 -2.938502 H -6.681608 -1.020262 -2.901245 H -6.390496 0.662382 -2.525251 H -5.525432 -0.122673 -3.967376 NMA-30water-NPT-pos-1_03334 FINAL SINGLE POINT ENERGY -248.225411746376 Magnitude (Debye) : 4.66102 C -2.572280 -0.876634 -1.281786 H -2.674805 0.066544 -0.677313 H -1.533928 -0.993951 -1.521549 H -2.918902 -1.631360 -0.546098 C -3.532604 -0.808468 -2.389878 O -3.102487 -0.837138 -3.603493 N -4.806278 -0.585274 -2.083089 H -4.941817 -0.355955 -1.121639 C -5.908679 -0.206484 -2.947059 H -6.686667 -1.011567 -2.906077 H -6.406845 0.661263 -2.538272 H -5.510547 -0.117761 -3.967836 NMA-30water-NPT-pos-1_03335 FINAL SINGLE POINT ENERGY -248.224958981955 Magnitude (Debye) : 4.70040 C -2.575426 -0.876886 -1.279037 H -2.684495 0.032710 -0.685765 H -1.534828 -0.964066 -1.535766 H -2.918235 -1.633453 -0.565292 C -3.537140 -0.802508 -2.387292 O -3.102852 -0.835774 -3.604381 N -4.808839 -0.578495 -2.084035 H -4.937061 -0.330147 -1.135196 C -5.902373 -0.202236 -2.955842 H -6.684274 -0.998723 -2.911942 H -6.420785 0.664914 -2.553717 H -5.498997 -0.110039 -3.964932 NMA-30water-NPT-pos-1_03336 FINAL SINGLE POINT ENERGY -248.224435097189 Magnitude (Debye) : 4.71590 C -2.579067 -0.877075 -1.274904 H -2.692438 0.000576 -0.695773 H -1.536020 -0.938673 -1.552679 H -2.913975 -1.638262 -0.586150 C -3.540973 -0.796056 -2.387553 O -3.103998 -0.834453 -3.604065 N -4.810882 -0.571674 -2.084962 H -4.937529 -0.305819 -1.136710 C -5.896342 -0.198917 -2.964649 H -6.674748 -0.983031 -2.919349 H -6.430705 0.672253 -2.571962 H -5.490184 -0.099584 -3.961147 NMA-30water-NPT-pos-1_03337 FINAL SINGLE POINT ENERGY -248.224278699052 Magnitude (Debye) : 4.69838 C -2.582930 -0.877642 -1.270300 H -2.699881 -0.020301 -0.700777 H -1.539335 -0.918523 -1.571193 H -2.906951 -1.649374 -0.605770 C -3.544048 -0.789184 -2.390667 O -3.105972 -0.833169 -3.602551 N -4.812482 -0.564753 -2.085751 H -4.943057 -0.283542 -1.127853 C -5.890765 -0.196198 -2.973248 H -6.660088 -0.967127 -2.928635 H -6.435122 0.681900 -2.593251 H -5.483044 -0.086544 -3.959486 NMA-30water-NPT-pos-1_03338 FINAL SINGLE POINT ENERGY -248.226154595243 Magnitude (Debye) : 4.64096 C -2.586777 -0.878908 -1.266028 H -2.707862 -0.023049 -0.695583 H -1.546403 -0.904136 -1.590035 H -2.897895 -1.669339 -0.621951 C -3.546368 -0.781957 -2.396405 O -3.108768 -0.831908 -3.599934 N -4.813734 -0.557593 -2.086030 H -4.952646 -0.265103 -1.114492 C -5.885663 -0.193680 -2.981465 H -6.643554 -0.954516 -2.939965 H -6.433068 0.692671 -2.617460 H -5.476430 -0.071227 -3.962438 NMA-30water-NPT-pos-1_03339 FINAL SINGLE POINT ENERGY -248.230095658531 Magnitude (Debye) : 4.54360 C -2.590547 -0.880793 -1.262399 H -2.716425 -0.008378 -0.679738 H -1.557938 -0.895715 -1.607982 H -2.886983 -1.698231 -0.634143 C -3.547984 -0.774418 -2.404301 O -3.112320 -0.830654 -3.596383 N -4.814718 -0.550044 -2.085420 H -4.964913 -0.252502 -1.103193 C -5.880885 -0.190978 -2.989258 H -6.628705 -0.948632 -2.953380 H -6.424337 0.703864 -2.643995 H -5.469552 -0.054223 -3.970936 NMA-30water-NPT-pos-1_03340 FINAL SINGLE POINT ENERGY -248.234001705283 Magnitude (Debye) : 4.41418 C -2.594384 -0.882860 -1.259185 H -2.724517 0.015611 -0.657621 H -1.573385 -0.893114 -1.624083 H -2.873814 -1.733231 -0.643574 C -3.548995 -0.766596 -2.413675 O -3.116497 -0.829385 -3.592142 N -4.815461 -0.542002 -2.083716 H -4.978507 -0.247060 -1.098559 C -5.876195 -0.187839 -2.996735 H -6.617981 -0.951461 -2.968864 H -6.409556 0.715333 -2.671832 H -5.462200 -0.036506 -3.983942 NMA-30water-NPT-pos-1_03341 FINAL SINGLE POINT ENERGY -248.236213355003 Magnitude (Debye) : 4.26663 C -2.598553 -0.884665 -1.255930 H -2.730691 0.038581 -0.635231 H -1.590962 -0.895864 -1.637827 H -2.857863 -1.769637 -0.652454 C -3.549559 -0.758512 -2.423678 O -3.121124 -0.828083 -3.587531 N -4.815953 -0.533438 -2.080965 H -4.992391 -0.249017 -1.102127 C -5.871398 -0.184229 -3.004117 H -6.611563 -0.962399 -2.986374 H -6.390118 0.727398 -2.699663 H -5.454634 -0.019396 -3.998946 NMA-30water-NPT-pos-1_03342 FINAL SINGLE POINT ENERGY -248.236537735732 Magnitude (Debye) : 4.11848 C -2.603313 -0.885963 -1.252254 H -2.733777 0.052249 -0.617449 H -1.608123 -0.903252 -1.649155 H -2.839011 -1.802516 -0.662908 C -3.549899 -0.750191 -2.433362 O -3.126011 -0.826742 -3.582953 N -4.816162 -0.524401 -2.077482 H -5.006061 -0.257484 -1.112124 C -5.866430 -0.180330 -3.011657 H -6.607440 -0.978283 -3.005760 H -6.367943 0.740605 -2.726116 H -5.447232 -0.004356 -4.013002 NMA-30water-NPT-pos-1_03343 FINAL SINGLE POINT ENERGY -248.235796370291 Magnitude (Debye) : 3.98908 C -2.608825 -0.886725 -1.247994 H -2.733160 0.051830 -0.607059 H -1.622377 -0.914399 -1.658264 H -2.817808 -1.828012 -0.676250 C -3.550285 -0.741663 -2.441761 O -3.130975 -0.825370 -3.578866 N -4.816048 -0.515006 -2.073816 H -5.019688 -0.270677 -1.123798 C -5.861341 -0.176427 -3.019571 H -6.602636 -0.994631 -3.026673 H -6.345110 0.755362 -2.749995 H -5.440163 0.007276 -4.023726 NMA-30water-NPT-pos-1_03344 FINAL SINGLE POINT ENERGY -248.235061148873 Magnitude (Debye) : 3.89727 C -2.615075 -0.887077 -1.243241 H -2.728809 0.036137 -0.604603 H -1.632186 -0.928323 -1.665293 H -2.795479 -1.844068 -0.692698 C -3.551002 -0.732968 -2.447990 O -3.135865 -0.823989 -3.575731 N -4.815574 -0.505391 -2.070633 H -5.034033 -0.286505 -1.130794 C -5.856239 -0.172765 -3.027982 H -6.594573 -1.007186 -3.048545 H -6.323443 0.771526 -2.770487 H -5.433182 0.014526 -4.029905 NMA-30water-NPT-pos-1_03345 FINAL SINGLE POINT ENERGY -248.234758614577 Magnitude (Debye) : 3.85673 C -2.621856 -0.887283 -1.238364 H -2.721237 0.007562 -0.608297 H -1.637487 -0.943963 -1.670079 H -2.773753 -1.850718 -0.711376 C -3.552288 -0.724154 -2.451343 O -3.140573 -0.822621 -3.573936 N -4.814747 -0.495653 -2.068483 H -5.049887 -0.303458 -1.128156 C -5.851237 -0.169453 -3.036888 H -6.581920 -1.012989 -3.070651 H -6.304255 0.788161 -2.787273 H -5.425598 0.016930 -4.031729 NMA-30water-NPT-pos-1_03346 FINAL SINGLE POINT ENERGY -248.233822232506 Magnitude (Debye) : 3.87062 C -2.628800 -0.887747 -1.234000 H -2.711415 -0.027801 -0.613850 H -1.639536 -0.960204 -1.672190 H -2.754647 -1.850099 -0.730481 C -3.554286 -0.715288 -2.451400 O -3.145055 -0.821282 -3.573723 N -4.813672 -0.485802 -2.067545 H -5.067211 -0.321255 -1.115621 C -5.846417 -0.166434 -3.046166 H -6.564894 -1.010906 -3.092217 H -6.288297 0.803646 -2.800507 H -5.416334 0.014589 -4.030681 NMA-30water-NPT-pos-1_03347 FINAL SINGLE POINT ENERGY -248.231432241155 Magnitude (Debye) : 3.93051 C -2.635470 -0.888995 -1.230984 H -2.700530 -0.060734 -0.614750 H -1.640195 -0.975934 -1.671175 H -2.740201 -1.846125 -0.747590 C -3.557007 -0.706457 -2.448072 O -3.149325 -0.819972 -3.575132 N -4.812561 -0.475780 -2.067584 H -5.084774 -0.340508 -1.098038 C -5.841786 -0.163501 -3.055601 H -6.545246 -1.001789 -3.112531 H -6.275887 0.816106 -2.810713 H -5.404116 0.008104 -4.029093 NMA-30water-NPT-pos-1_03348 FINAL SINGLE POINT ENERGY -248.229327857124 Magnitude (Debye) : 4.02058 C -2.641474 -0.891481 -1.230113 H -2.689530 -0.081959 -0.604344 H -1.641117 -0.990141 -1.666860 H -2.732212 -1.843555 -0.760179 C -3.560316 -0.697763 -2.441611 O -3.153441 -0.818661 -3.577974 N -4.811670 -0.465529 -2.068150 H -5.100714 -0.361788 -1.082398 C -5.837220 -0.160347 -3.064940 H -6.525987 -0.988331 -3.131037 H -6.267077 0.823977 -2.818629 H -5.387778 -0.001588 -4.029363 NMA-30water-NPT-pos-1_03349 FINAL SINGLE POINT ENERGY -248.229576600736 Magnitude (Debye) : 4.12296 C -2.646547 -0.895243 -1.231723 H -2.678692 -0.087786 -0.580066 H -1.643191 -1.002020 -1.659506 H -2.732000 -1.846328 -0.766349 C -3.563949 -0.689320 -2.432540 O -3.157484 -0.817291 -3.581858 N -4.811215 -0.455023 -2.068810 H -5.113387 -0.385055 -1.074497 C -5.832448 -0.156635 -3.073973 H -6.510744 -0.974438 -3.147392 H -6.261797 0.826483 -2.825066 H -5.366690 -0.013453 -4.032988 NMA-30water-NPT-pos-1_03350 FINAL SINGLE POINT ENERGY -248.231236026474 Magnitude (Debye) : 4.22190 C -2.650572 -0.899823 -1.235417 H -2.667800 -0.082826 -0.545971 H -1.646354 -1.011104 -1.649812 H -2.740243 -1.855773 -0.765575 C -3.567576 -0.681243 -2.421572 O -3.161541 -0.815787 -3.586270 N -4.811333 -0.444282 -2.069287 H -5.121949 -0.409646 -1.077215 C -5.827124 -0.152115 -3.082601 H -6.502613 -0.963895 -3.161441 H -6.259974 0.823896 -2.830792 H -5.341154 -0.026556 -4.039884 NMA-30water-NPT-pos-1_03351 FINAL SINGLE POINT ENERGY -248.232061257401 Magnitude (Debye) : 4.30714 C -2.653545 -0.904649 -1.240274 H -2.656711 -0.075977 -0.510097 H -1.649720 -1.017353 -1.638807 H -2.756911 -1.869939 -0.759028 C -3.570861 -0.673639 -2.409518 O -3.165698 -0.814069 -3.590658 N -4.812082 -0.433351 -2.069513 H -5.126639 -0.434550 -1.090036 C -5.820962 -0.146766 -3.090872 H -6.502775 -0.958659 -3.173080 H -6.261613 0.817547 -2.836450 H -5.312511 -0.040127 -4.048420 NMA-30water-NPT-pos-1_03352 FINAL SINGLE POINT ENERGY -248.231113914974 Magnitude (Debye) : 4.37560 C -2.655540 -0.909392 -1.245259 H -2.645615 -0.075100 -0.480185 H -1.651953 -1.021192 -1.627648 H -2.781275 -1.884648 -0.749162 C -3.573527 -0.666602 -2.397206 O -3.170039 -0.812068 -3.594509 N -4.813438 -0.422287 -2.069642 H -5.128865 -0.458766 -1.109162 C -5.813852 -0.140851 -3.098946 H -6.509773 -0.957916 -3.182134 H -6.266792 0.809526 -2.842540 H -5.282849 -0.053500 -4.056159 NMA-30water-NPT-pos-1_03353 FINAL SINGLE POINT ENERGY -248.229033702423 Magnitude (Debye) : 4.43062 C -2.656677 -0.914004 -1.249497 H -2.634957 -0.084798 -0.461471 H -1.651798 -1.023429 -1.617392 H -2.812011 -1.895366 -0.738867 C -3.575382 -0.660205 -2.385423 O -3.174643 -0.809730 -3.597393 N -4.815302 -0.411128 -2.069998 H -5.131012 -0.481643 -1.128328 C -5.805890 -0.134828 -3.107011 H -6.520108 -0.958739 -3.188369 H -6.275519 0.802100 -2.849473 H -5.254474 -0.066032 -4.060846 NMA-30water-NPT-pos-1_03354 FINAL SINGLE POINT ENERGY -248.227443343943 Magnitude (Debye) : 4.47774 C -2.657079 -0.918610 -1.252400 H -2.625294 -0.106298 -0.456207 H -1.648642 -1.025131 -1.608784 H -2.847389 -1.898690 -0.730704 C -3.576335 -0.654493 -2.374869 O -3.179576 -0.807017 -3.598983 N -4.817544 -0.399894 -2.070925 H -5.135720 -0.502997 -1.141008 C -5.797325 -0.129154 -3.115197 H -6.529673 -0.957706 -3.191646 H -6.287476 0.796990 -2.857699 H -5.229364 -0.077071 -4.061197 NMA-30water-NPT-pos-1_03355 FINAL SINGLE POINT ENERGY -248.227139395172 Magnitude (Debye) : 4.51769 C -2.656840 -0.923433 -1.253728 H -2.617158 -0.137723 -0.463622 H -1.642863 -1.027486 -1.602158 H -2.885530 -1.893090 -0.726442 C -3.576394 -0.649484 -2.366120 O -3.184882 -0.803898 -3.599064 N -4.820068 -0.388601 -2.072548 H -5.144639 -0.522788 -1.143836 C -5.788510 -0.124129 -3.123525 H -6.535039 -0.952279 -3.192054 H -6.301764 0.794833 -2.867805 H -5.208784 -0.085982 -4.057304 NMA-30water-NPT-pos-1_03356 FINAL SINGLE POINT ENERGY -248.227034708426 Magnitude (Debye) : 4.54265 C -2.656007 -0.928770 -1.253622 H -2.610904 -0.174167 -0.479799 H -1.635783 -1.031706 -1.597470 H -2.924670 -1.879122 -0.726838 C -3.575645 -0.645166 -2.359595 O -3.190571 -0.800343 -3.597522 N -4.822857 -0.377301 -2.074618 H -5.157542 -0.540500 -1.138728 C -5.779839 -0.119833 -3.131880 H -6.534169 -0.941491 -3.189957 H -6.316847 0.795148 -2.880489 H -5.193070 -0.092211 -4.050683 NMA-30water-NPT-pos-1_03357 FINAL SINGLE POINT ENERGY -248.225662242646 Magnitude (Debye) : 4.53923 C -2.654605 -0.934984 -1.252606 H -2.606542 -0.207911 -0.497752 H -1.629203 -1.038954 -1.594430 H -2.963422 -1.859338 -0.731562 C -3.574230 -0.641499 -2.355525 O -3.196604 -0.796326 -3.594329 N -4.825919 -0.366099 -2.076626 H -5.172668 -0.554929 -1.131367 C -5.771677 -0.116145 -3.140034 H -6.526682 -0.926122 -3.185964 H -6.330766 0.796809 -2.896403 H -5.181630 -0.095344 -4.043978 NMA-30water-NPT-pos-1_03358 FINAL SINGLE POINT ENERGY -248.224059069141 Magnitude (Debye) : 4.49541 C -2.652654 -0.942409 -1.251455 H -2.603667 -0.229976 -0.508976 H -1.624788 -1.050248 -1.592663 H -3.000993 -1.837873 -0.739250 C -3.572322 -0.638415 -2.353943 O -3.202896 -0.791827 -3.589541 N -4.829208 -0.355114 -2.078045 H -5.187835 -0.564613 -1.127780 C -5.764278 -0.112806 -3.147708 H -6.513856 -0.908595 -3.180857 H -6.341555 0.798699 -2.915943 H -5.173219 -0.095161 -4.040302 NMA-30water-NPT-pos-1_03359 FINAL SINGLE POINT ENERGY -248.224672862647 Magnitude (Debye) : 4.40584 C -2.650198 -0.951102 -1.250817 H -2.601680 -0.234183 -0.507658 H -1.623553 -1.066354 -1.591813 H -3.037224 -1.819523 -0.747813 C -3.570114 -0.635826 -2.354680 O -3.209328 -0.786845 -3.583295 N -4.832586 -0.344440 -2.078521 H -5.201367 -0.568418 -1.131895 C -5.757727 -0.109484 -3.154667 H -6.498372 -0.892591 -3.175494 H -6.347671 0.800217 -2.939111 H -5.166532 -0.091677 -4.042262 NMA-30water-NPT-pos-1_03360 FINAL SINGLE POINT ENERGY -248.227600621294 Magnitude (Debye) : 4.27374 C -2.647318 -0.960621 -1.250804 H -2.600132 -0.221347 -0.494997 H -1.625597 -1.087712 -1.591601 H -3.072266 -1.808282 -0.755093 C -3.567816 -0.633626 -2.357382 O -3.215760 -0.781415 -3.575825 N -4.835830 -0.334120 -2.077949 H -5.212546 -0.565918 -1.144593 C -5.751937 -0.105863 -3.160817 H -6.483578 -0.882174 -3.170695 H -6.348316 0.801488 -2.965474 H -5.160868 -0.085169 -4.050959 NMA-30water-NPT-pos-1_03361 FINAL SINGLE POINT ENERGY -248.230532878218 Magnitude (Debye) : 4.11106 C -2.644201 -0.970211 -1.250987 H -2.598761 -0.198555 -0.478228 H -1.630119 -1.114442 -1.591865 H -3.105881 -1.805848 -0.759721 C -3.565645 -0.631705 -2.361525 O -3.222048 -0.775602 -3.567464 N -4.838659 -0.324127 -2.076494 H -5.221811 -0.557576 -1.163569 C -5.746719 -0.101747 -3.166250 H -6.472206 -0.880395 -3.167153 H -6.343563 0.803310 -2.994216 H -5.156491 -0.076201 -4.065516 NMA-30water-NPT-pos-1_03362 FINAL SINGLE POINT ENERGY -248.231782989849 Magnitude (Debye) : 3.93693 C -2.641171 -0.979219 -1.250758 H -2.597272 -0.174581 -0.465697 H -1.635749 -1.146418 -1.592561 H -3.136896 -1.811101 -0.761621 C -3.563816 -0.629962 -2.366451 O -3.228046 -0.769500 -3.558640 N -4.840766 -0.314368 -2.074558 H -5.230739 -0.544726 -1.183715 C -5.741914 -0.097155 -3.171204 H -6.465067 -0.887857 -3.165395 H -6.334319 0.806900 -3.024249 H -5.154399 -0.065615 -4.083466 NMA-30water-NPT-pos-1_03363 FINAL SINGLE POINT ENERGY -248.231527255649 Magnitude (Debye) : 3.77400 C -2.638640 -0.987307 -1.249626 H -2.595248 -0.156472 -0.463439 H -1.641147 -1.183298 -1.593675 H -3.163320 -1.820933 -0.761757 C -3.562537 -0.628315 -2.371406 O -3.233610 -0.763216 -3.549866 N -4.841869 -0.304706 -2.072677 H -5.241602 -0.529205 -1.198544 C -5.737494 -0.092327 -3.175973 H -6.460734 -0.902284 -3.165796 H -6.322080 0.813501 -3.054361 H -5.155707 -0.054461 -4.101734 NMA-30water-NPT-pos-1_03364 FINAL SINGLE POINT ENERGY -248.231116187192 Magnitude (Debye) : 3.64255 C -2.636987 -0.994427 -1.247349 H -2.592190 -0.148466 -0.474303 H -1.645698 -1.224459 -1.595080 H -3.183051 -1.831717 -0.761389 C -3.562001 -0.626705 -2.375594 O -3.238606 -0.756856 -3.541706 N -4.841803 -0.295024 -2.071297 H -5.256151 -0.512527 -1.203146 C -5.733564 -0.087617 -3.180821 H -6.456491 -0.919479 -3.168581 H -6.308535 0.823904 -3.083350 H -5.161046 -0.043864 -4.117638 NMA-30water-NPT-pos-1_03365 FINAL SINGLE POINT ENERGY -248.231219452340 Magnitude (Debye) : 3.55503 C -2.636439 -1.000743 -1.243969 H -2.587577 -0.151871 -0.498081 H -1.649902 -1.268877 -1.596439 H -3.194618 -1.840477 -0.761425 C -3.562360 -0.625103 -2.378258 O -3.242908 -0.750512 -3.534716 N -4.840612 -0.285283 -2.070539 H -5.274118 -0.495043 -1.197246 C -5.730293 -0.083332 -3.185909 H -6.449715 -0.934900 -3.173792 H -6.295105 0.838002 -3.110123 H -5.170211 -0.034875 -4.129549 NMA-30water-NPT-pos-1_03366 FINAL SINGLE POINT ENERGY -248.231051962740 Magnitude (Debye) : 3.51409 C -2.637040 -1.006595 -1.239813 H -2.580847 -0.164934 -0.531666 H -1.655224 -1.315064 -1.597258 H -3.197633 -1.845483 -0.762048 C -3.563702 -0.623511 -2.378765 O -3.246400 -0.744255 -3.529366 N -4.838538 -0.275520 -2.070177 H -5.292915 -0.475958 -1.185332 C -5.727844 -0.079625 -3.191271 H -6.438827 -0.944939 -3.181260 H -6.282646 0.854613 -3.133731 H -5.182089 -0.028336 -4.137168 NMA-30water-NPT-pos-1_03367 FINAL SINGLE POINT ENERGY -248.229596391620 Magnitude (Debye) : 3.51549 C -2.638678 -1.012503 -1.235472 H -2.571300 -0.182580 -0.569185 H -1.663458 -1.361181 -1.597097 H -3.192966 -1.846446 -0.762599 C -3.566023 -0.621960 -2.376709 O -3.248995 -0.738126 -3.525957 N -4.835916 -0.265797 -2.069837 H -5.308916 -0.454147 -1.173705 C -5.726318 -0.076464 -3.196809 H -6.423701 -0.947623 -3.190601 H -6.271452 0.871713 -3.153371 H -5.194805 -0.024785 -4.141476 NMA-30water-NPT-pos-1_03368 FINAL SINGLE POINT ENERGY -248.227205420172 Magnitude (Debye) : 3.55176 C -2.641173 -1.019114 -1.231720 H -2.557984 -0.196818 -0.602782 H -1.675983 -1.405302 -1.595825 H -3.182710 -1.844482 -0.761576 C -3.569226 -0.620509 -2.371996 O -3.250654 -0.732141 -3.524580 N -4.833060 -0.256155 -2.069221 H -5.319035 -0.428884 -1.167435 C -5.725716 -0.073647 -3.202338 H -6.405723 -0.942937 -3.201245 H -6.261495 0.886987 -3.168417 H -5.206066 -0.024409 -4.144376 NMA-30water-NPT-pos-1_03369 FINAL SINGLE POINT ENERGY -248.225814624585 Magnitude (Debye) : 3.61394 C -2.644342 -1.026983 -1.229283 H -2.539760 -0.199560 -0.625224 H -1.693187 -1.445735 -1.593793 H -3.169910 -1.841809 -0.756791 C -3.573136 -0.619235 -2.364862 O -3.251402 -0.726309 -3.525099 N -4.830205 -0.246599 -2.068216 H -5.321628 -0.400107 -1.168857 C -5.725916 -0.070855 -3.207649 H -6.387645 -0.932836 -3.212498 H -6.252713 0.898454 -3.178477 H -5.213658 -0.027065 -4.147982 NMA-30water-NPT-pos-1_03370 FINAL SINGLE POINT ENERGY -248.226371608918 Magnitude (Debye) : 3.69287 C -2.648020 -1.036161 -1.228484 H -2.515903 -0.187954 -0.633906 H -1.714227 -1.481306 -1.591869 H -3.157958 -1.840994 -0.745759 C -3.577512 -0.618222 -2.355834 O -3.251323 -0.720630 -3.527176 N -4.827480 -0.237105 -2.066926 H -5.316842 -0.368367 -1.177169 C -5.726645 -0.067709 -3.212576 H -6.373109 -0.920854 -3.223615 H -6.245208 0.904956 -3.183448 H -5.216014 -0.032347 -4.153705 NMA-30water-NPT-pos-1_03371 FINAL SINGLE POINT ENERGY -248.227091683551 Magnitude (Debye) : 3.78109 C -2.652067 -1.046071 -1.229076 H -2.486899 -0.167076 -0.632256 H -1.737145 -1.511537 -1.591329 H -3.149640 -1.843718 -0.726465 C -3.582077 -0.617547 -2.345629 O -3.250542 -0.715110 -3.530337 N -4.824904 -0.227633 -2.065661 H -5.306636 -0.334632 -1.188559 C -5.727525 -0.063887 -3.217052 H -6.365702 -0.911002 -3.233876 H -6.239342 0.906436 -3.183539 H -5.212659 -0.039682 -4.161541 NMA-30water-NPT-pos-1_03372 FINAL SINGLE POINT ENERGY -248.226500502390 Magnitude (Debye) : 3.87471 C -2.656409 -1.055902 -1.230442 H -2.454473 -0.146274 -0.626658 H -1.759358 -1.536673 -1.593626 H -3.146207 -1.849574 -0.698339 C -3.586547 -0.617275 -2.335057 O -3.249209 -0.709762 -3.534043 N -4.822423 -0.218148 -2.064876 H -5.294342 -0.299977 -1.197067 C -5.728183 -0.059261 -3.221121 H -6.367594 -0.905993 -3.242648 H -6.235764 0.903981 -3.179247 H -5.204322 -0.048402 -4.170001 NMA-30water-NPT-pos-1_03373 FINAL SINGLE POINT ENERGY -248.225126488538 Magnitude (Debye) : 3.97229 C -2.661059 -1.065084 -1.231877 H -2.420876 -0.134046 -0.622885 H -1.778466 -1.557482 -1.600043 H -3.147099 -1.855869 -0.662790 C -3.590671 -0.617453 -2.324922 O -3.247473 -0.704602 -3.537765 N -4.819995 -0.208641 -2.065006 H -5.283373 -0.265176 -1.196895 C -5.728385 -0.054003 -3.224891 H -6.378479 -0.905778 -3.249376 H -6.235327 0.899575 -3.171302 H -5.192643 -0.057776 -4.176752 NMA-30water-NPT-pos-1_03374 FINAL SINGLE POINT ENERGY -248.224085789386 Magnitude (Debye) : 4.07055 C -2.666051 -1.073409 -1.232765 H -2.388210 -0.135709 -0.624658 H -1.793110 -1.574843 -1.611304 H -3.150527 -1.858711 -0.622869 C -3.594242 -0.618108 -2.315949 O -3.245469 -0.699648 -3.541033 N -4.817707 -0.199146 -2.066227 H -5.275342 -0.230480 -1.185794 C -5.728082 -0.048535 -3.228463 H -6.395680 -0.907618 -3.253584 H -6.238838 0.895526 -3.160586 H -5.179649 -0.067036 -4.179534 NMA-30water-NPT-pos-1_03375 FINAL SINGLE POINT ENERGY -248.223772564897 Magnitude (Debye) : 4.16190 C -2.671345 -1.080962 -1.232676 H -2.358046 -0.153144 -0.633581 H -1.803510 -1.589349 -1.627302 H -3.154387 -1.854553 -0.582326 C -3.597104 -0.619243 -2.308727 O -3.243289 -0.694912 -3.543449 N -4.815799 -0.189719 -2.068317 H -5.269166 -0.195888 -1.166801 C -5.727371 -0.043331 -3.231854 H -6.415316 -0.907630 -3.254909 H -6.246646 0.893637 -3.148080 H -5.167203 -0.075403 -4.176936 NMA-30water-NPT-pos-1_03376 FINAL SINGLE POINT ENERGY -248.224018507666 Magnitude (Debye) : 4.23626 C -2.676794 -1.088009 -1.231432 H -2.331150 -0.185018 -0.649345 H -1.811367 -1.601199 -1.647081 H -3.156972 -1.841264 -0.544672 C -3.599154 -0.620824 -2.303678 O -3.240983 -0.690407 -3.544706 N -4.814554 -0.180410 -2.070798 H -5.262165 -0.161607 -1.146351 C -5.726443 -0.038716 -3.234954 H -6.433645 -0.902480 -3.253160 H -6.258263 0.894499 -3.134849 H -5.156598 -0.082142 -4.168843 NMA-30water-NPT-pos-1_03377 FINAL SINGLE POINT ENERGY -248.224502921777 Magnitude (Debye) : 4.28451 C -2.682204 -1.094940 -1.229140 H -2.307179 -0.226861 -0.669813 H -1.819202 -1.610447 -1.669101 H -3.157383 -1.818575 -0.512500 C -3.600356 -0.622785 -2.301057 O -3.238568 -0.686146 -3.544587 N -4.814162 -0.171255 -2.073179 H -5.251841 -0.128232 -1.130885 C -5.725544 -0.034769 -3.237523 H -6.447956 -0.890391 -3.248359 H -6.272284 0.897353 -3.122049 H -5.148336 -0.086628 -4.156550 NMA-30water-NPT-pos-1_03378 FINAL SINGLE POINT ENERGY -248.224733911100 Magnitude (Debye) : 4.29948 C -2.687439 -1.102216 -1.226196 H -2.284346 -0.271233 -0.691174 H -1.829492 -1.617386 -1.691627 H -3.155722 -1.788117 -0.487045 C -3.600752 -0.625019 -2.300951 O -3.236046 -0.682152 -3.542982 N -4.814660 -0.162293 -2.075133 H -5.236944 -0.096566 -1.124565 C -5.724944 -0.031340 -3.239234 H -6.456974 -0.871482 -3.240737 H -6.286688 0.900626 -3.110863 H -5.142121 -0.088410 -4.142540 NMA-30water-NPT-pos-1_03379 FINAL SINGLE POINT ENERGY -248.224805790233 Magnitude (Debye) : 4.27678 C -2.692469 -1.110270 -1.223220 H -2.259538 -0.308981 -0.708750 H -1.843990 -1.622846 -1.713090 H -3.153149 -1.753192 -0.467888 C -3.600452 -0.627393 -2.303295 O -3.233411 -0.678461 -3.539876 N -4.815920 -0.153578 -2.076558 H -5.217747 -0.067353 -1.128410 C -5.724865 -0.028119 -3.239741 H -6.460989 -0.847734 -3.230692 H -6.299364 0.902779 -3.102371 H -5.137123 -0.087239 -4.129870 NMA-30water-NPT-pos-1_03380 FINAL SINGLE POINT ENERGY -248.225409264830 Magnitude (Debye) : 4.21637 C -2.697302 -1.119261 -1.220861 H -2.229713 -0.332600 -0.719085 H -1.863336 -1.628262 -1.732329 H -3.151724 -1.718223 -0.452942 C -3.599622 -0.629750 -2.307871 O -3.230655 -0.675113 -3.535354 N -4.817680 -0.145194 -2.077596 H -5.195972 -0.041016 -1.140101 C -5.725411 -0.024726 -3.238774 H -6.461742 -0.822679 -3.218731 H -6.308626 0.903003 -3.097397 H -5.132528 -0.083057 -4.121230 NMA-30water-NPT-pos-1_03381 FINAL SINGLE POINT ENERGY -248.226461556585 Magnitude (Debye) : 4.12486 C -2.701834 -1.128844 -1.219544 H -2.194382 -0.340274 -0.722336 H -1.886975 -1.635558 -1.748692 H -3.153889 -1.687725 -0.439037 C -3.598471 -0.631925 -2.314328 O -3.227761 -0.672147 -3.529599 N -4.819587 -0.137257 -2.078611 H -5.174490 -0.017477 -1.154280 C -5.726525 -0.020797 -3.236235 H -6.461970 -0.800711 -3.205407 H -6.313552 0.901565 -3.096385 H -5.128188 -0.075967 -4.117977 NMA-30water-NPT-pos-1_03382 FINAL SINGLE POINT ENERGY -248.227276956711 Magnitude (Debye) : 4.01532 C -2.705816 -1.138252 -1.219324 H -2.156646 -0.336402 -0.722282 H -1.913333 -1.646910 -1.762024 H -3.161500 -1.664910 -0.423408 C -3.597236 -0.633757 -2.322187 O -3.224698 -0.669597 -3.522900 N -4.821276 -0.129903 -2.080085 H -5.156565 0.003804 -1.164018 C -5.728028 -0.016088 -3.232234 H -6.464394 -0.785850 -3.191289 H -6.314148 0.899797 -3.099352 H -5.124961 -0.066236 -4.119686 NMA-30water-NPT-pos-1_03383 FINAL SINGLE POINT ENERGY -248.227893095226 Magnitude (Debye) : 3.90332 C -2.709036 -1.146696 -1.219946 H -2.121497 -0.328115 -0.723861 H -1.940272 -1.664419 -1.772510 H -3.174848 -1.650630 -0.405482 C -3.596170 -0.635109 -2.330854 O -3.221413 -0.667486 -3.515644 N -4.822466 -0.123248 -2.082375 H -5.144518 0.023371 -1.164103 C -5.729735 -0.010567 -3.227043 H -6.470384 -0.780245 -3.176976 H -6.311281 0.899790 -3.105908 H -5.124480 -0.054337 -4.124496 NMA-30water-NPT-pos-1_03384 FINAL SINGLE POINT ENERGY -248.228445318275 Magnitude (Debye) : 3.80056 C -2.711449 -1.153662 -1.220986 H -2.093532 -0.321864 -0.730982 H -1.965805 -1.689697 -1.780351 H -3.192410 -1.643469 -0.387487 C -3.595512 -0.635876 -2.339627 O -3.217818 -0.665827 -3.508292 N -4.823034 -0.117335 -2.085461 H -5.138561 0.041063 -1.154494 C -5.731568 -0.004436 -3.220990 H -6.479116 -0.783270 -3.163124 H -6.306377 0.903792 -3.115338 H -5.128487 -0.040972 -4.129983 NMA-30water-NPT-pos-1_03385 FINAL SINGLE POINT ENERGY -248.228846308736 Magnitude (Debye) : 3.71372 C -2.713148 -1.158965 -1.222032 H -2.075753 -0.322006 -0.745782 H -1.988852 -1.723366 -1.785341 H -3.211574 -1.640854 -0.373290 C -3.595462 -0.635991 -2.347733 O -3.213793 -0.664621 -3.501347 N -4.822989 -0.112117 -2.088931 H -5.136959 0.055788 -1.140361 C -5.733589 0.001963 -3.214360 H -6.487997 -0.791911 -3.150408 H -6.300910 0.913423 -3.126724 H -5.138169 -0.027031 -4.134040 NMA-30water-NPT-pos-1_03386 FINAL SINGLE POINT ENERGY -248.229516045426 Magnitude (Debye) : 3.64792 C -2.714267 -1.162708 -1.222846 H -2.069226 -0.330542 -0.768665 H -2.009672 -1.764680 -1.786609 H -3.229709 -1.640219 -0.366570 C -3.596163 -0.635428 -2.354409 O -3.209201 -0.663862 -3.495305 N -4.822388 -0.107494 -2.092230 H -5.137318 0.066066 -1.128649 C -5.735970 0.008314 -3.207359 H -6.493956 -0.802100 -3.139408 H -6.295877 0.928935 -3.139060 H -5.153762 -0.013489 -4.135483 NMA-30water-NPT-pos-1_03387 FINAL SINGLE POINT ENERGY -248.230946949305 Magnitude (Debye) : 3.60879 C -2.714961 -1.165229 -1.223452 H -2.072961 -0.347063 -0.798450 H -2.029656 -1.811524 -1.782787 H -3.244942 -1.639656 -0.369529 C -3.597692 -0.634203 -2.359009 O -3.203933 -0.663541 -3.490605 N -4.821280 -0.103361 -2.094911 H -5.137719 0.070726 -1.124683 C -5.738944 0.014456 -3.200108 H -6.494669 -0.810056 -3.130492 H -6.291527 0.948935 -3.151286 H -5.174467 -0.001291 -4.134277 NMA-30water-NPT-pos-1_03388 FINAL SINGLE POINT ENERGY -248.232613710579 Magnitude (Debye) : 3.60165 C -2.715449 -1.167079 -1.224124 H -2.083730 -0.368571 -0.832487 H -2.050647 -1.860837 -1.772551 H -3.256544 -1.638122 -0.382330 C -3.600037 -0.632378 -2.361118 O -3.197931 -0.663644 -3.487559 N -4.819684 -0.099641 -2.096754 H -5.137237 0.069291 -1.130560 C -5.742745 0.020411 -3.192676 H -6.489223 -0.813152 -3.123735 H -6.287508 0.970777 -3.162284 H -5.198632 0.008747 -4.131449 NMA-30water-NPT-pos-1_03389 FINAL SINGLE POINT ENERGY -248.233159698287 Magnitude (Debye) : 3.62980 C -2.716073 -1.168968 -1.225332 H -2.096051 -0.389470 -0.866890 H -2.074176 -1.909291 -1.755222 H -3.265063 -1.635429 -0.402998 C -3.603091 -0.630055 -2.360629 O -3.191223 -0.664155 -3.486302 N -4.817593 -0.096290 -2.097800 H -5.136092 0.062057 -1.144755 C -5.747535 0.026347 -3.185118 H -6.478321 -0.810344 -3.118900 H -6.283288 0.991418 -3.170887 H -5.224114 0.016018 -4.128692 NMA-30water-NPT-pos-1_03390 FINAL SINGLE POINT ENERGY -248.232220171427 Magnitude (Debye) : 3.69377 C -2.717266 -1.171637 -1.227630 H -2.103142 -0.402709 -0.897351 H -2.100933 -1.953947 -1.731152 H -3.272269 -1.632116 -0.427648 C -3.606649 -0.627375 -2.357778 O -3.183927 -0.665050 -3.486773 N -4.814979 -0.093294 -2.098337 H -5.135640 0.049964 -1.162375 C -5.753351 0.032514 -3.177519 H -6.464227 -0.802332 -3.115456 H -6.278560 1.008295 -3.175974 H -5.248782 0.020171 -4.127717 NMA-30water-NPT-pos-1_03391 FINAL SINGLE POINT ENERGY -248.230978659223 Magnitude (Debye) : 3.79061 C -2.719359 -1.175566 -1.231454 H -2.099727 -0.403193 -0.920801 H -2.130532 -1.992790 -1.701822 H -3.280788 -1.629121 -0.451146 C -3.610424 -0.624504 -2.353100 O -3.176240 -0.666293 -3.488740 N -4.811819 -0.090651 -2.098813 H -5.138030 0.034224 -1.176424 C -5.760061 0.039182 -3.170035 H -6.450454 -0.791436 -3.112652 H -6.273481 1.019940 -3.176595 H -5.271021 0.021127 -4.129523 NMA-30water-NPT-pos-1_03392 FINAL SINGLE POINT ENERGY -248.230117253626 Magnitude (Debye) : 3.91277 C -2.722367 -1.180671 -1.236915 H -2.085343 -0.391714 -0.936875 H -2.161529 -2.025065 -1.669669 H -3.293228 -1.627116 -0.468431 C -3.614059 -0.621625 -2.347331 O -3.168406 -0.667844 -3.491854 N -4.808153 -0.088329 -2.099613 H -5.145200 0.015732 -1.180851 C -5.767372 0.046576 -3.162898 H -6.441053 -0.780981 -3.109621 H -6.268720 1.026267 -3.172096 H -5.290043 0.019084 -4.133893 NMA-30water-NPT-pos-1_03393 FINAL SINGLE POINT ENERGY -248.228799108694 Magnitude (Debye) : 4.04663 C -2.726041 -1.186371 -1.243719 H -2.064442 -0.374866 -0.947491 H -2.191672 -2.051369 -1.637714 H -3.310930 -1.625691 -0.476281 C -3.617159 -0.618927 -2.341281 O -3.160672 -0.669648 -3.495710 N -4.804152 -0.086236 -2.100790 H -5.157462 -0.005387 -1.174290 C -5.774906 0.054762 -3.156368 H -6.439407 -0.774000 -3.105532 H -6.265376 1.028585 -3.162176 H -5.305876 0.014501 -4.139424 NMA-30water-NPT-pos-1_03394 FINAL SINGLE POINT ENERGY -248.226189109365 Magnitude (Debye) : 4.17407 C -2.730151 -1.191979 -1.251257 H -2.043234 -0.360976 -0.955151 H -2.218436 -2.073350 -1.608997 H -3.333070 -1.622989 -0.474513 C -3.619320 -0.616595 -2.335713 O -3.153248 -0.671641 -3.499899 N -4.800127 -0.084248 -2.102003 H -5.172938 -0.029540 -1.160987 C -5.782305 0.063555 -3.150666 H -6.446921 -0.771652 -3.099728 H -6.264785 1.029295 -3.146888 H -5.319116 0.008062 -4.144058 NMA-30water-NPT-pos-1_03395 FINAL SINGLE POINT ENERGY -248.222939005357 Magnitude (Debye) : 4.27846 C -2.734632 -1.197004 -1.258789 H -2.026885 -0.356625 -0.961789 H -2.239729 -2.092940 -1.585968 H -3.356888 -1.616293 -0.465688 C -3.620185 -0.614786 -2.331271 O -3.146293 -0.673755 -3.504054 N -4.796438 -0.082263 -2.102730 H -5.188497 -0.056978 -1.147829 C -5.789339 0.072509 -3.145912 H -6.462482 -0.772465 -3.091798 H -6.268197 1.031178 -3.126581 H -5.330585 0.000636 -4.145813 NMA-30water-NPT-pos-1_03396 FINAL SINGLE POINT ENERGY -248.220836554379 Magnitude (Debye) : 4.35025 C -2.739543 -1.201255 -1.265627 H -2.018450 -0.365430 -0.968502 H -2.254547 -2.111348 -1.570048 H -3.378845 -1.603134 -0.453665 C -3.619503 -0.613619 -2.328450 O -3.139918 -0.675926 -3.507884 N -4.793395 -0.080237 -2.102536 H -5.201166 -0.087398 -1.140763 C -5.795941 0.081084 -3.142100 H -6.483119 -0.773074 -3.081584 H -6.276306 1.036339 -3.101850 H -5.341052 -0.006799 -4.143405 NMA-30water-NPT-pos-1_03397 FINAL SINGLE POINT ENERGY -248.221205374361 Magnitude (Debye) : 4.38759 C -2.744961 -1.204823 -1.271272 H -2.018716 -0.388018 -0.975604 H -2.263251 -2.128398 -1.561534 H -3.395794 -1.582140 -0.442157 C -3.617167 -0.613157 -2.327588 O -3.134193 -0.678100 -3.511188 N -4.791178 -0.078194 -2.101217 H -5.209015 -0.120003 -1.142979 C -5.802183 0.088858 -3.139094 H -6.505282 -0.769793 -3.069136 H -6.288808 1.045200 -3.073521 H -5.351027 -0.013245 -4.136627 NMA-30water-NPT-pos-1_03398 FINAL SINGLE POINT ENERGY -248.223645292699 Magnitude (Debye) : 4.39343 C -2.750960 -1.208039 -1.275461 H -2.026170 -0.422181 -0.982677 H -2.267347 -2.142697 -1.559841 H -3.405725 -1.553345 -0.433821 C -3.613224 -0.613406 -2.328878 O -3.129164 -0.680230 -3.513856 N -4.789817 -0.076206 -2.098823 H -5.211511 -0.153806 -1.154485 C -5.808244 0.095662 -3.136636 H -6.525912 -0.759916 -3.054667 H -6.304286 1.056254 -3.042702 H -5.360657 -0.017788 -4.126460 NMA-30water-NPT-pos-1_03399 FINAL SINGLE POINT ENERGY -248.226389202720 Magnitude (Debye) : 4.37217 C -2.757642 -1.211398 -1.278194 H -2.036917 -0.463020 -0.988572 H -2.268949 -2.152455 -1.563878 H -3.408142 -1.518128 -0.429786 C -3.607875 -0.614315 -2.332390 O -3.124856 -0.682277 -3.515862 N -4.789198 -0.074360 -2.095660 H -5.209593 -0.187997 -1.172254 C -5.814353 0.101583 -3.134375 H -6.543051 -0.742374 -3.038504 H -6.320586 1.066797 -3.010805 H -5.369744 -0.019697 -4.114909 NMA-30water-NPT-pos-1_03400 FINAL SINGLE POINT ENERGY -248.227979761094 Magnitude (Debye) : 4.32815 C -2.765163 -1.215455 -1.279716 H -2.044965 -0.503545 -0.991545 H -2.270212 -2.156407 -1.572374 H -3.404236 -1.478973 -0.429403 C -3.601438 -0.615792 -2.338081 O -3.121285 -0.684198 -3.517258 N -4.789089 -0.072734 -2.092230 H -5.205471 -0.222295 -1.190846 C -5.820719 0.106874 -3.131923 H -6.556103 -0.717916 -3.021026 H -6.335446 1.074146 -2.979441 H -5.377916 -0.018465 -4.104518 NMA-30water-NPT-pos-1_03401 FINAL SINGLE POINT ENERGY -248.228902479844 Magnitude (Debye) : 4.26531 C -2.773638 -1.220632 -1.280459 H -2.043879 -0.536656 -0.989903 H -2.272898 -2.154422 -1.584077 H -3.396782 -1.439061 -0.430230 C -3.594305 -0.617715 -2.345791 O -3.118444 -0.685949 -3.518165 N -4.789203 -0.071367 -2.089103 H -5.201887 -0.257038 -1.204084 C -5.827446 0.111857 -3.128938 H -6.565856 -0.688998 -3.002602 H -6.347034 1.076639 -2.950204 H -5.384919 -0.013788 -4.097564 NMA-30water-NPT-pos-1_03402 FINAL SINGLE POINT ENERGY -248.230262039962 Magnitude (Debye) : 4.18670 C -2.782917 -1.226973 -1.280883 H -2.030167 -0.558456 -0.983255 H -2.278102 -2.147690 -1.597863 H -3.389541 -1.401666 -0.428569 C -3.586898 -0.619948 -2.355216 O -3.116286 -0.687482 -3.518764 N -4.789291 -0.070284 -2.086696 H -5.200720 -0.292718 -1.207974 C -5.834461 0.116841 -3.125193 H -6.574258 -0.659404 -2.983537 H -6.354267 1.074165 -2.924423 H -5.390946 -0.005509 -4.095192 NMA-30water-NPT-pos-1_03403 FINAL SINGLE POINT ENERGY -248.231489412944 Magnitude (Debye) : 4.09512 C -2.792479 -1.234037 -1.281273 H -2.005872 -0.570222 -0.973343 H -2.286141 -2.138567 -1.612792 H -3.385952 -1.369453 -0.420940 C -3.579630 -0.622348 -2.365897 O -3.114715 -0.688751 -3.519290 N -4.789226 -0.069547 -2.085083 H -5.201774 -0.329095 -1.203145 C -5.841513 0.122045 -3.120616 H -6.583779 -0.633414 -2.964091 H -6.356943 1.068254 -2.902960 H -5.396790 0.006421 -4.096961 NMA-30water-NPT-pos-1_03404 FINAL SINGLE POINT ENERGY -248.231305646869 Magnitude (Debye) : 3.99429 C -2.801647 -1.241113 -1.281620 H -1.977289 -0.576694 -0.963331 H -2.296653 -2.130135 -1.628115 H -3.387575 -1.344041 -0.406155 C -3.572903 -0.624775 -2.377225 O -3.113585 -0.689722 -3.520026 N -4.788997 -0.069289 -2.084037 H -5.202981 -0.364754 -1.194332 C -5.848255 0.127520 -3.115266 H -6.596313 -0.614538 -2.944621 H -6.355719 1.061813 -2.886074 H -5.403696 0.021887 -4.101076 NMA-30water-NPT-pos-1_03405 FINAL SINGLE POINT ENERGY -248.229745047331 Magnitude (Debye) : 3.89118 C -2.809906 -1.247526 -1.281658 H -1.951494 -0.582942 -0.956330 H -2.308923 -2.125514 -1.643187 H -3.393456 -1.326133 -0.386414 C -3.567091 -0.627100 -2.388482 O -3.112718 -0.690374 -3.521294 N -4.788633 -0.069675 -2.083236 H -5.201767 -0.397572 -1.187468 C -5.854395 0.133106 -3.109260 H -6.612043 -0.604257 -2.925793 H -6.351915 1.058476 -2.873437 H -5.412977 0.040532 -4.105166 NMA-30water-NPT-pos-1_03406 FINAL SINGLE POINT ENERGY -248.228253686153 Magnitude (Debye) : 3.79556 C -2.816995 -1.252815 -1.281023 H -1.933934 -0.592568 -0.954492 H -2.322374 -2.127008 -1.657275 H -3.400997 -1.315945 -0.366307 C -3.562533 -0.629216 -2.398929 O -3.111930 -0.690701 -3.523411 N -4.788138 -0.070853 -2.082450 H -5.196267 -0.425553 -1.187087 C -5.859804 0.138493 -3.102689 H -6.629090 -0.601608 -2.908652 H -6.347059 1.061548 -2.864313 H -5.425597 0.061717 -4.107127 NMA-30water-NPT-pos-1_03407 FINAL SINGLE POINT ENERGY -248.228342205037 Magnitude (Debye) : 3.71875 C -2.822825 -1.256803 -1.279457 H -1.927639 -0.607336 -0.958806 H -2.337007 -2.135417 -1.669352 H -3.407439 -1.313510 -0.350703 C -3.559499 -0.631040 -2.407906 O -3.111066 -0.690702 -3.526641 N -4.787470 -0.072909 -2.081625 H -5.185890 -0.447483 -1.195093 C -5.864543 0.143380 -3.095572 H -6.644297 -0.603886 -2.894427 H -6.342263 1.072746 -2.857892 H -5.441891 0.084567 -4.105721 NMA-30water-NPT-pos-1_03408 FINAL SINGLE POINT ENERGY -248.230179441285 Magnitude (Debye) : 3.67132 C -2.827404 -1.259592 -1.276931 H -1.933104 -0.627260 -0.969171 H -2.353496 -2.149882 -1.678068 H -3.410942 -1.318728 -0.343080 C -3.558167 -0.632523 -2.414954 O -3.110031 -0.690379 -3.531149 N -4.786555 -0.075834 -2.080904 H -5.171467 -0.463318 -1.210404 C -5.868823 0.147635 -3.087852 H -6.654548 -0.607868 -2.884178 H -6.337793 1.091376 -2.853572 H -5.461492 0.108067 -4.100855 NMA-30water-NPT-pos-1_03409 FINAL SINGLE POINT ENERGY -248.232448066233 Magnitude (Debye) : 3.66185 C -2.830844 -1.261524 -1.273683 H -1.948203 -0.650677 -0.984463 H -2.372877 -2.168363 -1.682003 H -3.411026 -1.331325 -0.344736 C -3.558607 -0.633653 -2.419894 O -3.108821 -0.689728 -3.536954 N -4.785292 -0.079519 -2.080617 H -5.155162 -0.474355 -1.229039 C -5.872928 0.151354 -3.079434 H -6.657805 -0.610850 -2.878501 H -6.333132 1.114518 -2.850985 H -5.483421 0.131189 -4.093528 NMA-30water-NPT-pos-1_03410 FINAL SINGLE POINT ENERGY -248.233555816263 Magnitude (Debye) : 3.69552 C -2.833404 -1.263117 -1.270187 H -1.968068 -0.674256 -1.002610 H -2.396028 -2.188410 -1.680076 H -3.408645 -1.350803 -0.354595 C -3.560762 -0.634462 -2.422841 O -3.107516 -0.688735 -3.543924 N -4.783579 -0.083764 -2.081209 H -5.140028 -0.483019 -1.244943 C -5.877105 0.154809 -3.070235 H -6.653642 -0.611280 -2.877385 H -6.327462 1.138135 -2.849787 H -5.506309 0.152993 -4.085468 NMA-30water-NPT-pos-1_03411 FINAL SINGLE POINT ENERGY -248.233159134036 Magnitude (Debye) : 3.77229 C -2.835496 -1.264973 -1.267079 H -1.985495 -0.693357 -1.020840 H -2.423222 -2.207876 -1.671921 H -3.405984 -1.376408 -0.369416 C -3.564459 -0.635018 -2.424158 O -3.106257 -0.687377 -3.551785 N -4.781359 -0.088346 -2.083075 H -5.128950 -0.491856 -1.252249 C -5.881466 0.158356 -3.060254 H -6.643361 -0.609052 -2.880197 H -6.320189 1.158381 -2.849434 H -5.528695 0.172701 -4.078488 NMA-30water-NPT-pos-1_03412 FINAL SINGLE POINT ENERGY -248.232404693776 Magnitude (Debye) : 3.88412 C -2.837578 -1.267627 -1.265014 H -1.993012 -0.703432 -1.036402 H -2.453872 -2.225379 -1.658091 H -3.405879 -1.407106 -0.384630 C -3.569421 -0.635417 -2.424358 O -3.105212 -0.685628 -3.560174 N -4.778701 -0.093136 -2.086326 H -5.123213 -0.501901 -1.248583 C -5.885934 0.162361 -3.049611 H -6.629794 -0.605515 -2.885792 H -6.311250 1.172559 -2.849075 H -5.549318 0.189725 -4.073780 NMA-30water-NPT-pos-1_03413 FINAL SINGLE POINT ENERGY -248.231918513586 Magnitude (Debye) : 4.01558 C -2.839902 -1.271322 -1.264435 H -1.986805 -0.702565 -1.047656 H -2.486502 -2.240539 -1.640053 H -3.410716 -1.441489 -0.395967 C -3.575297 -0.635771 -2.423998 O -3.104543 -0.683463 -3.568688 N -4.775828 -0.098162 -2.090676 H -5.121858 -0.511789 -1.236689 C -5.890255 0.167119 -3.038562 H -6.616671 -0.603053 -2.892743 H -6.301199 1.179601 -2.847580 H -5.567292 0.203647 -4.071432 NMA-30water-NPT-pos-1_03414 FINAL SINGLE POINT ENERGY -248.230775657958 Magnitude (Debye) : 4.14894 C -2.842376 -1.275902 -1.265391 H -1.969437 -0.693131 -1.054609 H -2.518933 -2.253977 -1.619982 H -3.421201 -1.477553 -0.401347 C -3.581685 -0.636196 -2.423597 O -3.104384 -0.680865 -3.576933 N -4.773050 -0.103553 -2.095584 H -5.122508 -0.518661 -1.222521 C -5.894076 0.172777 -3.027451 H -6.607493 -0.604102 -2.899685 H -6.291159 1.180214 -2.843635 H -5.582123 0.214213 -4.070438 NMA-30water-NPT-pos-1_03415 FINAL SINGLE POINT ENERGY -248.228081250443 Magnitude (Debye) : 4.26956 C -2.844725 -1.280954 -1.267554 H -1.948060 -0.680542 -1.058322 H -2.548666 -2.266997 -1.600386 H -3.435880 -1.512570 -0.401693 C -3.588158 -0.636806 -2.423584 O -3.104834 -0.677833 -3.584557 N -4.770672 -0.109421 -2.100498 H -5.122726 -0.519810 -1.211946 C -5.897080 0.179229 -3.016646 H -6.604175 -0.609778 -2.905627 H -6.282687 1.176728 -2.835880 H -5.593612 0.221350 -4.069151 NMA-30water-NPT-pos-1_03416 FINAL SINGLE POINT ENERGY -248.224565868460 Magnitude (Debye) : 4.36834 C -2.846738 -1.286080 -1.270418 H -1.930371 -0.670509 -1.059988 H -2.573383 -2.280905 -1.583628 H -3.451866 -1.543380 -0.400015 C -3.594293 -0.637715 -2.424294 O -3.105965 -0.674377 -3.591275 N -4.768940 -0.115797 -2.105016 H -5.120890 -0.513732 -1.208598 C -5.899098 0.186082 -3.006469 H -6.606318 -0.618983 -2.910050 H -6.277524 1.172532 -2.823086 H -5.601738 0.225222 -4.065902 NMA-30water-NPT-pos-1_03417 FINAL SINGLE POINT ENERGY -248.221924229512 Magnitude (Debye) : 4.44172 C -2.848359 -1.291066 -1.273519 H -1.921970 -0.667265 -1.060467 H -2.591379 -2.296182 -1.571505 H -3.466124 -1.567016 -0.399695 C -3.599706 -0.639035 -2.425974 O -3.107834 -0.670524 -3.596890 N -4.768038 -0.122607 -2.108956 H -5.116536 -0.500451 -1.213089 C -5.900146 0.192782 -2.997169 H -6.611700 -0.628769 -2.912765 H -6.277179 1.170944 -2.804387 H -5.606584 0.226285 -4.059530 NMA-30water-NPT-pos-1_03418 FINAL SINGLE POINT ENERGY -248.221289929339 Magnitude (Debye) : 4.49068 C -2.849662 -1.295928 -1.276573 H -1.925563 -0.672994 -1.060185 H -2.601770 -2.311984 -1.565043 H -3.476437 -1.581293 -0.403216 C -3.604091 -0.640871 -2.428800 O -3.110497 -0.666305 -3.601303 N -4.768077 -0.129684 -2.112371 H -5.110430 -0.481461 -1.222892 C -5.900406 0.198834 -2.988896 H -6.617522 -0.635625 -2.913706 H -6.282367 1.173727 -2.779566 H -5.608300 0.225299 -4.049714 NMA-30water-NPT-pos-1_03419 FINAL SINGLE POINT ENERGY -248.222563765288 Magnitude (Debye) : 4.51925 C -2.850816 -1.300869 -1.279512 H -1.940897 -0.687766 -1.059130 H -2.604445 -2.326324 -1.564526 H -3.481841 -1.585161 -0.411602 C -3.607243 -0.643315 -2.432866 O -3.113991 -0.661747 -3.604510 N -4.769072 -0.136799 -2.115523 H -5.104384 -0.459383 -1.232740 C -5.900156 0.203994 -2.981679 H -6.621517 -0.636765 -2.912818 H -6.292603 1.180103 -2.749269 H -5.607063 0.223297 -4.037076 NMA-30water-NPT-pos-1_03420 FINAL SINGLE POINT ENERGY -248.224787711543 Magnitude (Debye) : 4.53199 C -2.852072 -1.306205 -1.282482 H -1.964764 -0.709523 -1.056810 H -2.599893 -2.336822 -1.569681 H -3.482758 -1.578841 -0.424285 C -3.609077 -0.646426 -2.438157 O -3.118319 -0.656873 -3.606592 N -4.770947 -0.143724 -2.118768 H -5.100589 -0.437145 -1.236225 C -5.899705 0.208305 -2.975421 H -6.622552 -0.630869 -2.910044 H -6.306263 1.187106 -2.715001 H -5.603065 0.221486 -4.023070 NMA-30water-NPT-pos-1_03421 FINAL SINGLE POINT ENERGY -248.226986458867 Magnitude (Debye) : 4.53066 C -2.853759 -1.312290 -1.285824 H -1.991139 -0.734152 -1.052202 H -2.589012 -2.341557 -1.579857 H -3.480968 -1.563801 -0.439174 C -3.609644 -0.650220 -2.444522 O -3.123434 -0.651700 -3.607713 N -4.773596 -0.150324 -2.122335 H -5.100367 -0.416752 -1.229041 C -5.899313 0.212013 -2.969937 H -6.620820 -0.618335 -2.905369 H -6.321101 1.191010 -2.678854 H -5.596538 0.221123 -4.009634 NMA-30water-NPT-pos-1_03422 FINAL SINGLE POINT ENERGY -248.228628971714 Magnitude (Debye) : 4.51255 C -2.856226 -1.319432 -1.290016 H -2.012243 -0.756187 -1.043887 H -2.572950 -2.339679 -1.594183 H -3.479349 -1.542542 -0.453010 C -3.609132 -0.654666 -2.451651 O -3.129230 -0.646245 -3.608121 N -4.776942 -0.156620 -2.126109 H -5.103092 -0.398523 -1.212054 C -5.899132 0.215444 -2.965017 H -6.617754 -0.601177 -2.898878 H -6.334878 1.188821 -2.643073 H -5.587840 0.223389 -3.998612 NMA-30water-NPT-pos-1_03423 FINAL SINGLE POINT ENERGY -248.230184105186 Magnitude (Debye) : 4.47395 C -2.859670 -1.327747 -1.295533 H -2.021514 -0.770797 -1.030712 H -2.552934 -2.331678 -1.611692 H -3.481098 -1.518099 -0.462304 C -3.607838 -0.659680 -2.459084 O -3.135546 -0.640529 -3.608133 N -4.780931 -0.162746 -2.129652 H -5.106452 -0.381600 -1.190964 C -5.899171 0.218913 -2.960502 H -6.615668 -0.582604 -2.890821 H -6.345831 1.179175 -2.609637 H -5.577580 0.229270 -3.991112 NMA-30water-NPT-pos-1_03424 FINAL SINGLE POINT ENERGY -248.231982711291 Magnitude (Debye) : 4.41586 C -2.863939 -1.337007 -1.302603 H -2.017487 -0.776384 -1.012910 H -2.530097 -2.319320 -1.631431 H -3.488357 -1.493371 -0.464942 C -3.606130 -0.665139 -2.466253 O -3.142182 -0.634581 -3.608111 N -4.785460 -0.168865 -2.132445 H -5.107782 -0.365069 -1.172913 C -5.899314 0.222635 -2.956336 H -6.617009 -0.566177 -2.881685 H -6.352961 1.162659 -2.579928 H -5.566701 0.239457 -3.987086 NMA-30water-NPT-pos-1_03425 FINAL SINGLE POINT ENERGY -248.233217977489 Magnitude (Debye) : 4.34585 C -2.868567 -1.346652 -1.311035 H -2.004744 -0.775252 -0.992629 H -2.505364 -2.305232 -1.652532 H -3.500964 -1.470698 -0.461653 C -3.604392 -0.670886 -2.472560 O -3.148920 -0.628438 -3.608426 N -4.790339 -0.175107 -2.134102 H -5.105206 -0.348603 -1.163282 C -5.899395 0.226644 -2.952569 H -6.623311 -0.554624 -2.872256 H -6.356162 1.141716 -2.554500 H -5.556435 0.254282 -3.985393 NMA-30water-NPT-pos-1_03426 FINAL SINGLE POINT ENERGY -248.232871330014 Magnitude (Debye) : 4.27535 C -2.873054 -1.356010 -1.320290 H -1.990755 -0.771598 -0.973153 H -2.479473 -2.292178 -1.674202 H -3.516456 -1.451943 -0.455979 C -3.602983 -0.676759 -2.477478 O -3.155566 -0.622138 -3.609419 N -4.795312 -0.181559 -2.134489 H -5.098157 -0.332530 -1.164087 C -5.899302 0.230737 -2.949330 H -6.634340 -0.548830 -2.863649 H -6.356233 1.120237 -2.533020 H -5.548125 0.273695 -3.984309 NMA-30water-NPT-pos-1_03427 FINAL SINGLE POINT ENERGY -248.231111025333 Magnitude (Debye) : 4.21672 C -2.877048 -1.364536 -1.329731 H -1.982260 -0.769217 -0.957666 H -2.453194 -2.282199 -1.695599 H -3.531348 -1.438778 -0.452624 C -3.602211 -0.682603 -2.480654 O -3.161984 -0.615723 -3.611359 N -4.800100 -0.188261 -2.133764 H -5.087480 -0.317658 -1.173423 C -5.899050 0.234525 -2.946770 H -6.648029 -0.547696 -2.857218 H -6.354623 1.102713 -2.514448 H -5.542964 0.297293 -3.982190 NMA-30water-NPT-pos-1_03428 FINAL SINGLE POINT ENERGY -248.229015174427 Magnitude (Debye) : 4.18169 C -2.880346 -1.371925 -1.338850 H -1.983571 -0.770450 -0.948491 H -2.427570 -2.276011 -1.715712 H -3.542622 -1.432753 -0.455550 C -3.602295 -0.688279 -2.481973 O -3.168107 -0.609231 -3.614400 N -4.804421 -0.195213 -2.132367 H -5.075257 -0.305049 -1.185598 C -5.898766 0.237594 -2.944987 H -6.661300 -0.548905 -2.854328 H -6.352830 1.092920 -2.497548 H -5.541739 0.324416 -3.978013 NMA-30water-NPT-pos-1_03429 FINAL SINGLE POINT ENERGY -248.228004672877 Magnitude (Debye) : 4.17980 C -2.882820 -1.378122 -1.347380 H -1.996301 -0.776006 -0.946809 H -2.404003 -2.273022 -1.733373 H -3.548618 -1.435168 -0.466826 C -3.603355 -0.693662 -2.481568 O -3.173929 -0.602702 -3.618554 N -4.808026 -0.202402 -2.130903 H -5.064186 -0.295689 -1.192690 C -5.898658 0.239688 -2.943947 H -6.671190 -0.549988 -2.856094 H -6.351634 1.092530 -2.481622 H -5.544666 0.354268 -3.971652 NMA-30water-NPT-pos-1_03430 FINAL SINGLE POINT ENERGY -248.228767386107 Magnitude (Debye) : 4.21465 C -2.884399 -1.383278 -1.355314 H -2.019478 -0.785016 -0.952569 H -2.384052 -2.271901 -1.747473 H -3.549382 -1.446936 -0.486239 C -3.605421 -0.698639 -2.479785 O -3.179490 -0.596175 -3.623702 N -4.810770 -0.209822 -2.129867 H -5.056376 -0.290070 -1.188456 C -5.898966 0.240817 -2.943466 H -6.675729 -0.549119 -2.863193 H -6.350709 1.100477 -2.466975 H -5.551369 0.386046 -3.963863 NMA-30water-NPT-pos-1_03431 FINAL SINGLE POINT ENERGY -248.230096016089 Magnitude (Debye) : 4.28041 C -2.885085 -1.387681 -1.362891 H -2.049655 -0.795034 -0.964397 H -2.369034 -2.271315 -1.757273 H -3.546626 -1.468541 -0.511396 C -3.608456 -0.703106 -2.477113 O -3.184854 -0.589696 -3.629631 N -4.812679 -0.217493 -2.129332 H -5.052202 -0.287965 -1.172752 C -5.899898 0.241235 -2.943247 H -6.674397 -0.545539 -2.875791 H -6.348909 1.113571 -2.454736 H -5.560987 0.419010 -3.955985 NMA-30water-NPT-pos-1_03432 FINAL SINGLE POINT ENERGY -248.230197120240 Magnitude (Debye) : 4.36350 C -2.885003 -1.391713 -1.370527 H -2.081165 -0.802128 -0.979596 H -2.359631 -2.270457 -1.762653 H -3.543311 -1.500083 -0.538301 C -3.612374 -0.706977 -2.474103 O -3.190093 -0.583315 -3.636070 N -4.813931 -0.225444 -2.128932 H -5.050387 -0.288685 -1.151746 C -5.901533 0.241350 -2.942982 H -6.668212 -0.539691 -2.893578 H -6.344959 1.127826 -2.446199 H -5.572379 0.452481 -3.949398 NMA-30water-NPT-pos-1_03433 FINAL SINGLE POINT ENERGY -248.229220657855 Magnitude (Debye) : 4.44846 C -2.884403 -1.395764 -1.378678 H -2.107253 -0.801539 -0.994564 H -2.355602 -2.269292 -1.764215 H -3.542632 -1.541269 -0.562640 C -3.617039 -0.710187 -2.471302 O -3.195270 -0.577089 -3.642721 N -4.814763 -0.233685 -2.128153 H -5.049138 -0.291512 -1.133606 C -5.903764 0.241622 -2.942450 H -6.659491 -0.533119 -2.915887 H -6.338064 1.139689 -2.442176 H -5.584355 0.485747 -3.944936 NMA-30water-NPT-pos-1_03434 FINAL SINGLE POINT ENERGY -248.228987269853 Magnitude (Debye) : 4.52228 C -2.883582 -1.400111 -1.387597 H -2.122726 -0.789549 -1.006029 H -2.355691 -2.268533 -1.763238 H -3.546468 -1.591175 -0.581621 C -3.622271 -0.712701 -2.469214 O -3.200427 -0.571076 -3.649280 N -4.815403 -0.242185 -2.126621 H -5.047136 -0.295925 -1.124341 C -5.906304 0.242475 -2.941568 H -6.651238 -0.528018 -2.941874 H -6.328215 1.146785 -2.442629 H -5.595840 0.517942 -3.942521 NMA-30water-NPT-pos-1_03435 FINAL SINGLE POINT ENERGY -248.229862021439 Magnitude (Debye) : 4.57562 C -2.882739 -1.404771 -1.397118 H -2.127001 -0.765958 -1.012653 H -2.357785 -2.269370 -1.761469 H -3.554182 -1.647792 -0.595342 C -3.627856 -0.714521 -2.468285 O -3.205604 -0.565338 -3.655469 N -4.816058 -0.250875 -2.124234 H -5.043975 -0.301644 -1.126013 C -5.908788 0.244204 -2.940401 H -6.646176 -0.526363 -2.970681 H -6.316278 1.148275 -2.446569 H -5.605938 0.547999 -3.941241 NMA-30water-NPT-pos-1_03436 FINAL SINGLE POINT ENERGY -248.229992693618 Magnitude (Debye) : 4.60371 C -2.881903 -1.409512 -1.406695 H -2.124429 -0.734821 -1.015453 H -2.359379 -2.272937 -1.760754 H -3.562885 -1.707817 -0.606457 C -3.633566 -0.715694 -2.468885 O -3.210848 -0.559935 -3.661063 N -4.816918 -0.259656 -2.121186 H -5.040241 -0.308618 -1.136520 C -5.910909 0.246867 -2.939135 H -6.645639 -0.528836 -3.001479 H -6.303927 1.144949 -2.452120 H -5.613895 0.574745 -3.939795 NMA-30water-NPT-pos-1_03437 FINAL SINGLE POINT ENERGY -248.228063387698 Magnitude (Debye) : 4.60753 C -2.881004 -1.414038 -1.415679 H -2.121418 -0.702483 -1.016643 H -2.358238 -2.279571 -1.762601 H -3.568933 -1.767061 -0.618503 C -3.639165 -0.716303 -2.471295 O -3.216205 -0.554915 -3.665898 N -4.818148 -0.268410 -2.117930 H -5.037379 -0.317018 -1.150160 C -5.912492 0.250238 -2.938029 H -6.648995 -0.534251 -3.033345 H -6.293405 1.139014 -2.456755 H -5.619015 0.597105 -3.937010 NMA-30water-NPT-pos-1_03438 FINAL SINGLE POINT ENERGY -248.225235698880 Magnitude (Debye) : 4.59355 C -2.879941 -1.418181 -1.423590 H -2.123457 -0.675016 -1.018258 H -2.352983 -2.288230 -1.767843 H -3.569401 -1.821281 -0.634312 C -3.644431 -0.716469 -2.475679 O -3.221714 -0.550315 -3.669881 N -4.819884 -0.277011 -2.115053 H -5.037240 -0.327167 -1.159385 C -5.913488 0.253880 -2.937347 H -6.654082 -0.539981 -3.065129 H -6.287088 1.133407 -2.457783 H -5.620611 0.614338 -3.932236 NMA-30water-NPT-pos-1_03439 FINAL SINGLE POINT ENERGY -248.223873532576 Magnitude (Debye) : 4.56959 C -2.878614 -1.421955 -1.430238 H -2.133812 -0.656775 -1.021490 H -2.343282 -2.296508 -1.776582 H -3.562844 -1.866975 -0.655220 C -3.649185 -0.716332 -2.482057 O -3.227388 -0.546148 -3.672997 N -4.822261 -0.285346 -2.113027 H -5.041219 -0.339391 -1.158386 C -5.913942 0.257327 -2.937280 H -6.658298 -0.543065 -3.095511 H -6.286849 1.130536 -2.453136 H -5.618015 0.626225 -3.925498 NMA-30water-NPT-pos-1_03440 FINAL SINGLE POINT ENERGY -248.225031184556 Magnitude (Debye) : 4.53904 C -2.876936 -1.425507 -1.435721 H -2.153383 -0.649900 -1.026533 H -2.329591 -2.301316 -1.788403 H -3.549491 -1.901938 -0.680892 C -3.653324 -0.716047 -2.490286 O -3.233214 -0.542405 -3.675320 N -4.825453 -0.293339 -2.111944 H -5.049343 -0.353796 -1.146880 C -5.913958 0.260282 -2.937870 H -6.659623 -0.541261 -3.123198 H -6.293430 1.130952 -2.442184 H -5.610628 0.633158 -3.917432 NMA-30water-NPT-pos-1_03441 FINAL SINGLE POINT ENERGY -248.227527964887 Magnitude (Debye) : 4.49925 C -2.874848 -1.429024 -1.440395 H -2.180858 -0.654153 -1.032560 H -2.312698 -2.299816 -1.802677 H -3.531197 -1.925614 -0.709381 C -3.656829 -0.715771 -2.500048 O -3.239140 -0.539055 -3.677009 N -4.829650 -0.300967 -2.111496 H -5.060187 -0.370165 -1.130277 C -5.913661 0.262711 -2.938973 H -6.657180 -0.533635 -3.147176 H -6.306170 1.132892 -2.426075 H -5.597995 0.636076 -3.909031 NMA-30water-NPT-pos-1_03442 FINAL SINGLE POINT ENERGY -248.229594880124 Magnitude (Debye) : 4.44556 C -2.872346 -1.432678 -1.444819 H -2.212857 -0.666762 -1.037701 H -2.293325 -2.290161 -1.818815 H -3.511280 -1.939283 -0.737339 C -3.659767 -0.715649 -2.510857 O -3.245074 -0.536054 -3.678293 N -4.834979 -0.308250 -2.111231 H -5.071717 -0.388041 -1.116011 C -5.913143 0.264802 -2.940308 H -6.651389 -0.520743 -3.166918 H -6.323295 1.133152 -2.407299 H -5.579895 0.636271 -3.901262 NMA-30water-NPT-pos-1_03443 FINAL SINGLE POINT ENERGY -248.230667825850 Magnitude (Debye) : 4.37611 C -2.869507 -1.436601 -1.449698 H -2.244283 -0.682486 -1.039087 H -2.271902 -2.271872 -1.836398 H -3.494053 -1.945885 -0.760552 C -3.662276 -0.715812 -2.522095 O -3.250894 -0.533340 -3.679444 N -4.841438 -0.315240 -2.110800 H -5.082222 -0.406905 -1.109866 C -5.912401 0.266857 -2.941552 H -6.643839 -0.504509 -3.182508 H -6.342528 1.128551 -2.388811 H -5.556469 0.635097 -3.894642 NMA-30water-NPT-pos-1_03444 FINAL SINGLE POINT ENERGY -248.231900960056 Magnitude (Debye) : 4.29395 C -2.866504 -1.440884 -1.455733 H -2.269472 -0.694697 -1.033368 H -2.248497 -2.245882 -1.855218 H -3.483712 -1.949180 -0.775140 C -3.664552 -0.716367 -2.533081 O -3.256474 -0.530848 -3.680770 N -4.848902 -0.322001 -2.110080 H -5.090856 -0.426352 -1.114259 C -5.911346 0.269188 -2.942446 H -6.636920 -0.487809 -3.194663 H -6.361704 1.117094 -2.373207 H -5.528366 0.633697 -3.888946 NMA-30water-NPT-pos-1_03445 FINAL SINGLE POINT ENERGY -248.234644295174 Magnitude (Debye) : 4.20767 C -2.863562 -1.445494 -1.463360 H -2.284580 -0.698184 -1.018130 H -2.222858 -2.214276 -1.875210 H -3.482580 -1.952182 -0.779345 C -3.666831 -0.717398 -2.543151 O -3.261709 -0.528511 -3.682587 N -4.857148 -0.328600 -2.109207 H -5.097797 -0.446245 -1.127874 C -5.909840 0.272017 -2.942870 H -6.633083 -0.473687 -3.204560 H -6.379203 1.098511 -2.362177 H -5.496821 0.632839 -3.883200 NMA-30water-NPT-pos-1_03446 FINAL SINGLE POINT ENERGY -248.237949450315 Magnitude (Debye) : 4.13038 C -2.860854 -1.450166 -1.472503 H -2.289827 -0.692315 -0.993706 H -2.194594 -2.179735 -1.896291 H -3.489772 -1.955852 -0.774815 C -3.669345 -0.718955 -2.551729 O -3.266518 -0.526265 -3.685171 N -4.865879 -0.335088 -2.108542 H -5.104161 -0.466852 -1.145998 C -5.907752 0.275384 -2.942861 H -6.633822 -0.464326 -3.213463 H -6.394190 1.074320 -2.356218 H -5.463562 0.632934 -3.875994 NMA-30water-NPT-pos-1_03447 FINAL SINGLE POINT ENERGY -248.239408851775 Magnitude (Debye) : 4.07694 C -2.858457 -1.454428 -1.482589 H -2.289183 -0.681215 -0.963568 H -2.163550 -2.144776 -1.918114 H -3.501581 -1.959265 -0.766068 C -3.672287 -0.721050 -2.558393 O -3.270850 -0.524055 -3.688710 N -4.874754 -0.341493 -2.108567 H -5.111642 -0.488851 -1.161826 C -5.905018 0.279087 -2.942601 H -6.638860 -0.460234 -3.222325 H -6.406727 1.047585 -2.354560 H -5.430573 0.634168 -3.865990 NMA-30water-NPT-pos-1_03448 FINAL SINGLE POINT ENERGY -248.238453937559 Magnitude (Debye) : 4.05961 C -2.856367 -1.457797 -1.492850 H -2.287803 -0.670791 -0.932768 H -2.130300 -2.111068 -1.939836 H -3.513269 -1.960912 -0.758565 C -3.675786 -0.723654 -2.562918 O -3.274686 -0.521844 -3.693276 N -4.883450 -0.347840 -2.109682 H -5.121767 -0.513014 -1.169414 C -5.901669 0.282709 -2.942365 H -6.646142 -0.460206 -3.231615 H -6.417697 1.022342 -2.355384 H -5.399769 0.636692 -3.852425 NMA-30water-NPT-pos-1_03449 FINAL SINGLE POINT ENERGY -248.236370137184 Magnitude (Debye) : 4.08262 C -2.854515 -1.459933 -1.502636 H -2.289875 -0.665894 -0.906079 H -2.096443 -2.079195 -1.960075 H -3.520771 -1.959889 -0.756890 C -3.679901 -0.726703 -2.565296 O -3.278048 -0.519615 -3.698819 N -4.891742 -0.354194 -2.111947 H -5.134968 -0.539543 -1.167269 C -5.897822 0.285747 -2.942436 H -6.652667 -0.462045 -3.241441 H -6.428393 1.002621 -2.356448 H -5.372681 0.640770 -3.835432 NMA-30water-NPT-pos-1_03450 FINAL SINGLE POINT ENERGY -248.234426337096 Magnitude (Debye) : 4.14065 C -2.852763 -1.460668 -1.511556 H -2.297849 -0.669142 -0.886942 H -2.064386 -2.048992 -1.977165 H -3.521601 -1.956398 -0.763802 C -3.684616 -0.730099 -2.565713 O -3.280990 -0.517375 -3.705176 N -4.899524 -0.360688 -2.115012 H -5.150277 -0.567583 -1.159342 C -5.893679 0.287785 -2.942981 H -6.655546 -0.463484 -3.251786 H -6.439707 0.991188 -2.356054 H -5.350210 0.646866 -3.816101 NMA-30water-NPT-pos-1_03451 FINAL SINGLE POINT ENERGY -248.233183388166 Magnitude (Debye) : 4.22202 C -2.850929 -1.459950 -1.519489 H -2.312446 -0.680804 -0.877096 H -2.036694 -2.020142 -1.989638 H -3.515144 -1.951824 -0.779943 C -3.689835 -0.733716 -2.564513 O -3.283587 -0.515154 -3.712081 N -4.906752 -0.367498 -2.118315 H -5.165964 -0.595502 -1.152227 C -5.889508 0.288625 -2.943978 H -6.652780 -0.462835 -3.262693 H -6.451344 0.988598 -2.353873 H -5.332531 0.655633 -3.796278 NMA-30water-NPT-pos-1_03452 FINAL SINGLE POINT ENERGY -248.232512711605 Magnitude (Debye) : 4.31291 C -2.848830 -1.457796 -1.526559 H -2.332824 -0.698909 -0.876406 H -2.015351 -1.992659 -1.996679 H -3.502671 -1.948667 -0.803869 C -3.695395 -0.737405 -2.562152 O -3.285930 -0.512993 -3.719195 N -4.913382 -0.374791 -2.121335 H -5.180430 -0.621586 -1.151617 C -5.885604 0.288316 -2.945223 H -6.643653 -0.459312 -3.274372 H -6.461682 0.993216 -2.351011 H -5.319219 0.667775 -3.778114 NMA-30water-NPT-pos-1_03453 FINAL SINGLE POINT ENERGY -248.231798463929 Magnitude (Debye) : 4.40003 C -2.846343 -1.454283 -1.533111 H -2.356713 -0.719359 -0.882707 H -2.001216 -1.967121 -1.998422 H -3.487120 -1.950349 -0.832349 C -3.701088 -0.741015 -2.559159 O -3.288119 -0.510946 -3.726151 N -4.919357 -0.382680 -2.123747 H -5.192769 -0.644638 -1.160349 C -5.882215 0.287107 -2.946448 H -6.628846 -0.453143 -3.287273 H -6.468446 1.002129 -2.349301 H -5.309601 0.683793 -3.763431 NMA-30water-NPT-pos-1_03454 FINAL SINGLE POINT ENERGY -248.230664475927 Magnitude (Debye) : 4.47239 C -2.843483 -1.449573 -1.539646 H -2.380696 -0.736267 -0.891812 H -1.993737 -1.944643 -1.996000 H -3.472336 -1.960657 -0.861236 C -3.706700 -0.744399 -2.556104 O -3.290272 -0.509072 -3.732589 N -4.924614 -0.391202 -2.125480 H -5.202982 -0.664318 -1.177883 C -5.879460 0.285371 -2.947443 H -6.610331 -0.445512 -3.302126 H -6.469649 1.012252 -2.350400 H -5.303190 0.703675 -3.753124 NMA-30water-NPT-pos-1_03455 FINAL SINGLE POINT ENERGY -248.229807080392 Magnitude (Debye) : 4.52283 C -2.840462 -1.443926 -1.546632 H -2.401047 -0.743171 -0.898328 H -1.990965 -1.926657 -1.991373 H -3.461503 -1.982496 -0.887109 C -3.712022 -0.747437 -2.553555 O -3.292516 -0.507432 -3.738192 N -4.929088 -0.400296 -2.126713 H -5.211998 -0.681292 -1.200471 C -5.877285 0.283531 -2.948136 H -6.590943 -0.438276 -3.319878 H -6.464247 1.021111 -2.355185 H -5.299939 0.726672 -3.746888 NMA-30water-NPT-pos-1_03456 FINAL SINGLE POINT ENERGY -248.230272377013 Magnitude (Debye) : 4.54921 C -2.837649 -1.437649 -1.554221 H -2.415360 -0.735645 -0.897875 H -1.989989 -1.914484 -1.986871 H -3.455363 -2.016244 -0.909025 C -3.716865 -0.750039 -2.552026 O -3.294962 -0.506073 -3.742693 N -4.932707 -0.409820 -2.127820 H -5.221467 -0.697114 -1.222030 C -5.875486 0.281973 -2.948601 H -6.573592 -0.433317 -3.341431 H -6.452432 1.027238 -2.363487 H -5.300141 0.751329 -3.743454 NMA-30water-NPT-pos-1_03457 FINAL SINGLE POINT ENERGY -248.231817883828 Magnitude (Debye) : 4.55395 C -2.835408 -1.430977 -1.562060 H -2.424012 -0.714006 -0.889715 H -1.987902 -1.908775 -1.984513 H -3.451768 -2.058951 -0.928816 C -3.721065 -0.752150 -2.551929 O -3.297701 -0.505028 -3.745897 N -4.935431 -0.419586 -2.129217 H -5.233144 -0.713628 -1.236325 C -5.873816 0.280931 -2.949043 H -6.560272 -0.431662 -3.367180 H -6.435644 1.030330 -2.374084 H -5.304077 0.775772 -3.741192 NMA-30water-NPT-pos-1_03458 FINAL SINGLE POINT ENERGY -248.232907075127 Magnitude (Debye) : 4.54094 C -2.833906 -1.424039 -1.569449 H -2.429827 -0.683374 -0.877127 H -1.983001 -1.908944 -1.985345 H -3.447081 -2.105260 -0.949598 C -3.724494 -0.753759 -2.553536 O -3.300793 -0.504311 -3.747700 N -4.937318 -0.429448 -2.131134 H -5.247813 -0.731874 -1.240247 C -5.872080 0.280413 -2.949771 H -6.551390 -0.432812 -3.396547 H -6.416391 1.031205 -2.384864 H -5.311635 0.798133 -3.738739 NMA-30water-NPT-pos-1_03459 FINAL SINGLE POINT ENERGY -248.232415021600 Magnitude (Debye) : 4.51213 C -2.833060 -1.416948 -1.575697 H -2.436259 -0.650938 -0.865151 H -1.975505 -1.912977 -1.989182 H -3.438025 -2.149244 -0.974001 C -3.727061 -0.754895 -2.556959 O -3.304262 -0.503911 -3.748088 N -4.938565 -0.439358 -2.133474 H -5.264512 -0.751271 -1.235757 C -5.870190 0.280202 -2.951135 H -6.545862 -0.434831 -3.427883 H -6.397795 1.031457 -2.393220 H -5.322071 0.816943 -3.735426 NMA-30water-NPT-pos-1_03460 FINAL SINGLE POINT ENERGY -248.230846322292 Magnitude (Debye) : 4.46696 C -2.832597 -1.409876 -1.580375 H -2.445925 -0.623173 -0.858177 H -1.967203 -1.917828 -1.994924 H -3.422747 -2.185919 -1.003232 C -3.728714 -0.755626 -2.562129 O -3.308095 -0.503795 -3.747143 N -4.939467 -0.449351 -2.135917 H -5.280887 -0.769969 -1.228387 C -5.868151 0.279970 -2.953427 H -6.541895 -0.435156 -3.458848 H -6.382835 1.032690 -2.396738 H -5.333980 0.831417 -3.731403 NMA-30water-NPT-pos-1_03461 FINAL SINGLE POINT ENERGY -248.229839726406 Magnitude (Debye) : 4.40401 C -2.832172 -1.403027 -1.583366 H -2.460127 -0.604479 -0.858777 H -1.960348 -1.920211 -2.001197 H -3.401081 -2.212078 -1.036903 C -3.729439 -0.756052 -2.568806 O -3.312234 -0.503913 -3.745028 N -4.940312 -0.459470 -2.138140 H -5.294321 -0.785920 -1.223974 C -5.866045 0.279436 -2.956771 H -6.537866 -0.431556 -3.487034 H -6.373472 1.035493 -2.394040 H -5.345458 0.841549 -3.727517 NMA-30water-NPT-pos-1_03462 FINAL SINGLE POINT ENERGY -248.230408157509 Magnitude (Debye) : 4.32276 C -2.831470 -1.396575 -1.584833 H -2.478910 -0.596785 -0.867404 H -1.956571 -1.917361 -2.006933 H -3.374453 -2.226712 -1.073188 C -3.729279 -0.756298 -2.576600 O -3.316590 -0.504200 -3.741989 N -4.941319 -0.469713 -2.139979 H -5.302918 -0.797762 -1.226306 C -5.864022 0.278486 -2.961071 H -6.532912 -0.422794 -3.510524 H -6.370114 1.038797 -2.385362 H -5.354422 0.848017 -3.724964 NMA-30water-NPT-pos-1_03463 FINAL SINGLE POINT ENERGY -248.231806176518 Magnitude (Debye) : 4.22505 C -2.830274 -1.390629 -1.585180 H -2.501212 -0.599425 -0.882334 H -1.956232 -1.907502 -2.011706 H -3.345679 -2.231236 -1.109095 C -3.728343 -0.756512 -2.585001 O -3.321056 -0.504578 -3.738354 N -4.942606 -0.480014 -2.141502 H -5.305998 -0.805224 -1.236213 C -5.862255 0.277197 -2.966055 H -6.527178 -0.408916 -3.528275 H -6.371764 1.040171 -2.372453 H -5.359041 0.851865 -3.724799 NMA-30water-NPT-pos-1_03464 FINAL SINGLE POINT ENERGY -248.232274993693 Magnitude (Debye) : 4.11725 C -2.828506 -1.385228 -1.585012 H -2.524995 -0.609034 -0.899646 H -1.958229 -1.890026 -2.015831 H -3.318610 -2.229440 -1.140872 C -3.726817 -0.756855 -2.593424 O -3.325523 -0.504960 -3.734530 N -4.944194 -0.490238 -2.143002 H -5.304233 -0.809205 -1.251443 C -5.860871 0.275793 -2.971363 H -6.521795 -0.391238 -3.540302 H -6.376664 1.036855 -2.357889 H -5.358151 0.854053 -3.727414 NMA-30water-NPT-pos-1_03465 FINAL SINGLE POINT ENERGY -248.231073230674 Magnitude (Debye) : 4.01172 C -2.826236 -1.380394 -1.585064 H -2.547535 -0.619818 -0.913522 H -1.960181 -1.865438 -2.020260 H -3.297389 -2.226678 -1.164746 C -3.724939 -0.757495 -2.601247 O -3.329874 -0.505252 -3.730971 N -4.946012 -0.500200 -2.144963 H -5.299495 -0.811582 -1.267105 C -5.859887 0.274566 -2.976652 H -6.518647 -0.372090 -3.547660 H -6.382979 1.026818 -2.344251 H -5.351520 0.855085 -3.732240 NMA-30water-NPT-pos-1_03466 FINAL SINGLE POINT ENERGY -248.230149524789 Magnitude (Debye) : 3.92479 C -2.823676 -1.376190 -1.586006 H -2.566185 -0.625138 -0.917662 H -1.958990 -1.835104 -2.026266 H -3.285152 -2.227838 -1.178047 C -3.722982 -0.758590 -2.607857 O -3.333993 -0.505352 -3.728148 N -4.947947 -0.509704 -2.147936 H -5.294228 -0.814611 -1.277175 C -5.859202 0.273788 -2.981658 H -6.519878 -0.354270 -3.552124 H -6.389272 1.009376 -2.333490 H -5.339866 0.854889 -3.737820 NMA-30water-NPT-pos-1_03467 FINAL SINGLE POINT ENERGY -248.231853798828 Magnitude (Debye) : 3.87147 C -2.821105 -1.372691 -1.588160 H -2.579577 -0.620879 -0.908216 H -1.951796 -1.800762 -2.034903 H -3.282651 -2.234780 -1.180281 C -3.721213 -0.760268 -2.612711 O -3.337772 -0.505168 -3.726499 N -4.949930 -0.518623 -2.152321 H -5.290233 -0.819833 -1.277412 C -5.858652 0.273621 -2.986249 H -6.527102 -0.340231 -3.555555 H -6.394771 0.985372 -2.326553 H -5.324611 0.853013 -3.742270 NMA-30water-NPT-pos-1_03468 FINAL SINGLE POINT ENERGY -248.235223709616 Magnitude (Debye) : 3.85871 C -2.818737 -1.369884 -1.591301 H -2.588317 -0.608325 -0.886372 H -1.937137 -1.763928 -2.046371 H -3.287852 -2.245344 -1.173340 C -3.719857 -0.762613 -2.615397 O -3.341115 -0.504627 -3.726368 N -4.952006 -0.526970 -2.158158 H -5.287566 -0.827090 -1.268157 C -5.858087 0.274023 -2.990439 H -6.540552 -0.331246 -3.559113 H -6.399464 0.957052 -2.323217 H -5.307499 0.848978 -3.743852 NMA-30water-NPT-pos-1_03469 FINAL SINGLE POINT ENERGY -248.237232891719 Magnitude (Debye) : 3.88444 C -2.816620 -1.367643 -1.594813 H -2.594312 -0.593180 -0.857712 H -1.915802 -1.725501 -2.059606 H -3.296911 -2.254914 -1.160617 C -3.719057 -0.765640 -2.615694 O -3.343949 -0.503690 -3.727941 N -4.954315 -0.534883 -2.165118 H -5.284685 -0.834615 -1.254218 C -5.857422 0.274730 -2.994370 H -6.558642 -0.327059 -3.562839 H -6.404038 0.927671 -2.322167 H -5.290193 0.842616 -3.741456 NMA-30water-NPT-pos-1_03470 FINAL SINGLE POINT ENERGY -248.236835570950 Magnitude (Debye) : 3.94148 C -2.814622 -1.365811 -1.598019 H -2.599529 -0.581973 -0.829102 H -1.890734 -1.685887 -2.072455 H -3.305662 -2.258918 -1.145780 C -3.718856 -0.769281 -2.613629 O -3.346231 -0.502365 -3.731208 N -4.956992 -0.542550 -2.172714 H -5.279681 -0.840128 -1.241944 C -5.856657 0.275317 -2.998238 H -6.578361 -0.326234 -3.565884 H -6.409575 0.900824 -2.321414 H -5.273950 0.834289 -3.734876 NMA-30water-NPT-pos-1_03471 FINAL SINGLE POINT ENERGY -248.235424114461 Magnitude (Debye) : 4.02172 C -2.812507 -1.364245 -1.600407 H -2.605305 -0.579410 -0.806160 H -1.865989 -1.645462 -2.082366 H -3.310695 -2.254501 -1.131879 C -3.719203 -0.773393 -2.609494 O -3.347965 -0.500709 -3.735963 N -4.960103 -0.550135 -2.180508 H -5.271376 -0.841858 -1.236330 C -5.855870 0.275332 -3.002173 H -6.596226 -0.326922 -3.567161 H -6.416964 0.879553 -2.319104 H -5.259430 0.824955 -3.724866 NMA-30water-NPT-pos-1_03472 FINAL SINGLE POINT ENERGY -248.234620716207 Magnitude (Debye) : 4.11673 C -2.810027 -1.362803 -1.601686 H -2.612256 -0.587527 -0.792227 H -1.845394 -1.604971 -2.087190 H -3.309874 -2.241151 -1.120916 C -3.719983 -0.777772 -2.603829 O -3.349202 -0.498826 -3.741844 N -4.963637 -0.557743 -2.188225 H -5.259759 -0.839025 -1.239554 C -5.855236 0.274423 -3.006153 H -6.609251 -0.327543 -3.565957 H -6.426230 0.865525 -2.314433 H -5.246682 0.816065 -3.712969 NMA-30water-NPT-pos-1_03473 FINAL SINGLE POINT ENERGY -248.234442699191 Magnitude (Debye) : 4.21813 C -2.806996 -1.361333 -1.601789 H -2.620382 -0.605688 -0.788136 H -1.831513 -1.565641 -2.085735 H -3.302519 -2.220778 -1.113664 C -3.721045 -0.782177 -2.597356 O -3.350039 -0.496853 -3.748395 N -4.967518 -0.565409 -2.195793 H -5.245966 -0.831913 -1.250583 C -5.854993 0.272419 -3.009976 H -6.615582 -0.327194 -3.562258 H -6.436206 0.858749 -2.308097 H -5.235342 0.809262 -3.701111 NMA-30water-NPT-pos-1_03474 FINAL SINGLE POINT ENERGY -248.233553225198 Magnitude (Debye) : 4.31789 C -2.803322 -1.359671 -1.600867 H -2.629173 -0.630727 -0.792140 H -1.825090 -1.529066 -2.078012 H -3.289422 -2.197523 -1.109646 C -3.722229 -0.786356 -2.590884 O -3.350592 -0.494940 -3.755126 N -4.971618 -0.573109 -2.203333 H -5.232019 -0.821719 -1.265358 C -5.855368 0.269348 -3.013337 H -6.614798 -0.325809 -3.556858 H -6.444849 0.857969 -2.301941 H -5.225043 0.805933 -3.691009 NMA-30water-NPT-pos-1_03475 FINAL SINGLE POINT ENERGY -248.230888265015 Magnitude (Debye) : 4.40910 C -2.799034 -1.357685 -1.599290 H -2.637723 -0.657189 -0.799918 H -1.824853 -1.496983 -2.065254 H -3.272631 -2.177217 -1.107305 C -3.723383 -0.790077 -2.585205 O -3.350981 -0.493231 -3.761577 N -4.975791 -0.580782 -2.211102 H -5.220341 -0.810129 -1.277837 C -5.856464 0.265409 -3.015934 H -6.607965 -0.324175 -3.551314 H -6.449983 0.861379 -2.298110 H -5.215879 0.806743 -3.683618 NMA-30water-NPT-pos-1_03476 FINAL SINGLE POINT ENERGY -248.227438748181 Magnitude (Debye) : 4.48530 C -2.794306 -1.355326 -1.597570 H -2.644950 -0.678158 -0.805205 H -1.827640 -1.471020 -2.049722 H -3.254762 -2.166054 -1.104621 C -3.724384 -0.793153 -2.581013 O -3.351316 -0.491852 -3.767359 N -4.979917 -0.588383 -2.219320 H -5.212947 -0.798570 -1.282477 C -5.858203 0.260937 -3.017569 H -6.597419 -0.323757 -3.547746 H -6.450013 0.867233 -2.298262 H -5.208654 0.811396 -3.678899 NMA-30water-NPT-pos-1_03477 FINAL SINGLE POINT ENERGY -248.225704178078 Magnitude (Debye) : 4.53880 C -2.789459 -1.352649 -1.596130 H -2.650046 -0.687435 -0.801953 H -1.829059 -1.452417 -2.034232 H -3.237772 -2.168336 -1.100255 C -3.725135 -0.795456 -2.578825 O -3.351680 -0.490904 -3.772179 N -4.983949 -0.595936 -2.227955 H -5.210596 -0.787483 -1.277468 C -5.860348 0.256318 -3.018184 H -6.586152 -0.326264 -3.548396 H -6.444336 0.874197 -2.303114 H -5.204695 0.818769 -3.676048 NMA-30water-NPT-pos-1_03478 FINAL SINGLE POINT ENERGY -248.226734866035 Magnitude (Debye) : 4.56081 C -2.784884 -1.349752 -1.594995 H -2.652991 -0.682593 -0.787764 H -1.824931 -1.441774 -2.021299 H -3.221865 -2.184375 -1.094622 C -3.725557 -0.796925 -2.578945 O -3.352117 -0.490462 -3.775839 N -4.987898 -0.603526 -2.236627 H -5.212568 -0.776282 -1.265997 C -5.862588 0.251882 -3.017868 H -6.576768 -0.332902 -3.554901 H -6.433457 0.881512 -2.312288 H -5.205334 0.827305 -3.674013 NMA-30water-NPT-pos-1_03479 FINAL SINGLE POINT ENERGY -248.228965711086 Magnitude (Debye) : 4.54504 C -2.780858 -1.346687 -1.593717 H -2.654596 -0.666330 -0.765674 H -1.813233 -1.438899 -2.012167 H -3.205566 -2.210318 -1.089860 C -3.725578 -0.797558 -2.581446 O -3.352623 -0.490572 -3.778217 N -4.991787 -0.611252 -2.244766 H -5.217266 -0.764064 -1.254159 C -5.864652 0.247798 -3.016860 H -6.570436 -0.343588 -3.567528 H -6.418909 0.889026 -2.324363 H -5.211357 0.835487 -3.671997 NMA-30water-NPT-pos-1_03480 FINAL SINGLE POINT ENERGY -248.230559439051 Magnitude (Debye) : 4.49111 C -2.777407 -1.343468 -1.591665 H -2.655952 -0.644586 -0.742165 H -1.795315 -1.442836 -2.006357 H -3.186868 -2.240053 -1.088709 C -3.725138 -0.797410 -2.586205 O -3.353151 -0.491256 -3.779272 N -4.995599 -0.619172 -2.251845 H -5.223008 -0.750310 -1.247732 C -5.866394 0.244018 -3.015525 H -6.566551 -0.356694 -3.584870 H -6.402986 0.897105 -2.337151 H -5.222667 0.842192 -3.669791 NMA-30water-NPT-pos-1_03481 FINAL SINGLE POINT ENERGY -248.231337837679 Magnitude (Debye) : 4.40420 C -2.774320 -1.340119 -1.588371 H -2.657885 -0.623571 -0.723774 H -1.775256 -1.452056 -2.002144 H -3.164361 -2.267524 -1.093331 C -3.724195 -0.796582 -2.592936 O -3.353634 -0.492513 -3.779040 N -4.999279 -0.627285 -2.257541 H -5.228535 -0.735144 -1.250103 C -5.867804 0.240336 -3.014281 H -6.563392 -0.369574 -3.604287 H -6.388269 0.906319 -2.348221 H -5.238205 0.846897 -3.667873 NMA-30water-NPT-pos-1_03482 FINAL SINGLE POINT ENERGY -248.232209104743 Magnitude (Debye) : 4.29245 C -2.771285 -1.336692 -1.583670 H -2.660782 -0.607955 -0.715027 H -1.757919 -1.464708 -1.997522 H -3.137753 -2.288204 -1.104699 C -3.722748 -0.795219 -2.601229 O -3.353992 -0.494318 -3.777647 N -5.002740 -0.635538 -2.261797 H -5.233209 -0.719246 -1.261471 C -5.868986 0.236510 -3.013485 H -6.559187 -0.379512 -3.622782 H -6.376968 0.916887 -2.355626 H -5.256128 0.849693 -3.667277 NMA-30water-NPT-pos-1_03483 FINAL SINGLE POINT ENERGY -248.233652906654 Magnitude (Debye) : 4.16507 C -2.768027 -1.333246 -1.577693 H -2.664648 -0.600269 -0.717815 H -1.747143 -1.478849 -1.991014 H -3.107918 -2.299762 -1.122465 C -3.720840 -0.793503 -2.610575 O -3.354145 -0.496621 -3.775304 N -5.005871 -0.643844 -2.264827 H -5.237052 -0.703635 -1.278789 C -5.870106 0.232386 -3.013345 H -6.552923 -0.384533 -3.637822 H -6.370332 0.928113 -2.358557 H -5.274198 0.851118 -3.669258 NMA-30water-NPT-pos-1_03484 FINAL SINGLE POINT ENERGY -248.235056286726 Magnitude (Debye) : 4.03250 C -2.764377 -1.329831 -1.570830 H -2.669207 -0.600765 -0.731307 H -1.744748 -1.492625 -1.982067 H -3.076761 -2.302312 -1.145036 C -3.718570 -0.791640 -2.620373 O -3.354010 -0.499349 -3.772315 N -5.008549 -0.652100 -2.267071 H -5.240654 -0.689387 -1.296362 C -5.871341 0.227980 -3.013900 H -6.544728 -0.383859 -3.647867 H -6.368441 0.938233 -2.357544 H -5.290313 0.851814 -3.674801 NMA-30water-NPT-pos-1_03485 FINAL SINGLE POINT ENERGY -248.235118352170 Magnitude (Debye) : 3.90663 C -2.760315 -1.326484 -1.563700 H -2.673979 -0.607301 -0.751920 H -1.750216 -1.504410 -1.971155 H -3.046998 -2.298421 -1.169775 C -3.716093 -0.789861 -2.629948 O -3.353503 -0.502405 -3.769071 N -5.010661 -0.660210 -2.269062 H -5.244826 -0.677360 -1.307673 C -5.872815 0.223490 -3.015069 H -6.535911 -0.378034 -3.652618 H -6.370478 0.944860 -2.354083 H -5.303014 0.852123 -3.684139 NMA-30water-NPT-pos-1_03486 FINAL SINGLE POINT ENERGY -248.233224967441 Magnitude (Debye) : 3.79917 C -2.755970 -1.323257 -1.557105 H -2.678346 -0.615368 -0.773489 H -1.760791 -1.512950 -1.959704 H -3.021779 -2.292647 -1.193409 C -3.713605 -0.788401 -2.638570 O -3.352534 -0.505676 -3.766033 N -5.012163 -0.668106 -2.271194 H -5.249903 -0.668030 -1.308550 C -5.874545 0.219240 -3.016712 H -6.528773 -0.368818 -3.653026 H -6.375220 0.945746 -2.349972 H -5.311741 0.851851 -3.696507 NMA-30water-NPT-pos-1_03487 FINAL SINGLE POINT ENERGY -248.230301295484 Magnitude (Debye) : 3.71905 C -2.751610 -1.320242 -1.551880 H -2.681687 -0.619007 -0.788432 H -1.772008 -1.517466 -1.949807 H -3.004079 -2.290154 -1.212737 C -3.711305 -0.787485 -2.645500 O -3.351009 -0.509045 -3.763673 N -5.013095 -0.675732 -2.273524 H -5.255143 -0.661586 -1.299751 C -5.876412 0.215594 -3.018684 H -6.526139 -0.358791 -3.650984 H -6.381473 0.939459 -2.346701 H -5.316744 0.850324 -3.710290 NMA-30water-NPT-pos-1_03488 FINAL SINGLE POINT ENERGY -248.228798789795 Magnitude (Debye) : 3.67169 C -2.747573 -1.317544 -1.548612 H -2.683608 -0.613476 -0.790743 H -1.778860 -1.517661 -1.943655 H -2.995904 -2.294378 -1.225516 C -3.709361 -0.787297 -2.650066 O -3.348823 -0.512408 -3.762400 N -5.013563 -0.683033 -2.275800 H -5.258903 -0.658146 -1.286342 C -5.878206 0.212833 -3.020865 H -6.530535 -0.350622 -3.648600 H -6.388363 0.925745 -2.345044 H -5.318754 0.846694 -3.723475 NMA-30water-NPT-pos-1_03489 FINAL SINGLE POINT ENERGY -248.229944314259 Magnitude (Debye) : 3.65937 C -2.744148 -1.315187 -1.547360 H -2.684132 -0.598554 -0.779515 H -1.777613 -1.513531 -1.942712 H -2.997675 -2.305038 -1.231064 C -3.707866 -0.787953 -2.651772 O -3.345889 -0.515690 -3.762481 N -5.013667 -0.689945 -2.277669 H -5.259442 -0.657851 -1.274599 C -5.879711 0.211041 -3.023216 H -6.543153 -0.346138 -3.647194 H -6.395491 0.905619 -2.344879 H -5.318630 0.840303 -3.734203 NMA-30water-NPT-pos-1_03490 FINAL SINGLE POINT ENERGY -248.232353375506 Magnitude (Debye) : 3.68174 C -2.741461 -1.313097 -1.547683 H -2.683589 -0.579018 -0.759403 H -1.767511 -1.505099 -1.946999 H -3.008186 -2.318216 -1.230163 C -3.706827 -0.789489 -2.650401 O -3.342161 -0.518866 -3.763987 N -5.013474 -0.696402 -2.278877 H -5.255656 -0.660807 -1.269245 C -5.880805 0.210040 -3.025813 H -6.563111 -0.345670 -3.646606 H -6.402985 0.881195 -2.345212 H -5.317084 0.830971 -3.741209 NMA-30water-NPT-pos-1_03491 FINAL SINGLE POINT ENERGY -248.234173962762 Magnitude (Debye) : 3.73597 C -2.739433 -1.311190 -1.548968 H -2.682336 -0.561638 -0.737519 H -1.751174 -1.492339 -1.955016 H -3.025116 -2.328407 -1.224455 C -3.706158 -0.791855 -2.646078 O -3.337657 -0.521961 -3.766776 N -5.013001 -0.702347 -2.279358 H -5.247389 -0.667002 -1.272150 C -5.881507 0.209427 -3.028809 H -6.587587 -0.348167 -3.645358 H -6.411361 0.855260 -2.344469 H -5.314525 0.819134 -3.744075 NMA-30water-NPT-pos-1_03492 FINAL SINGLE POINT ENERGY -248.234834638015 Magnitude (Debye) : 3.81718 C -2.737850 -1.309431 -1.550696 H -2.680602 -0.552068 -0.720184 H -1.733332 -1.475370 -1.964389 H -3.045719 -2.330773 -1.215779 C -3.705701 -0.794925 -2.639260 O -3.332465 -0.525039 -3.770520 N -5.012227 -0.707736 -2.279257 H -5.235463 -0.676276 -1.282014 C -5.881951 0.208691 -3.032320 H -6.612758 -0.351928 -3.641549 H -6.421129 0.830600 -2.341079 H -5.310984 0.805847 -3.743288 NMA-30water-NPT-pos-1_03493 FINAL SINGLE POINT ENERGY -248.234741644378 Magnitude (Debye) : 3.91990 C -2.736475 -1.307808 -1.552534 H -2.678496 -0.553478 -0.711431 H -1.718899 -1.454718 -1.972748 H -3.067398 -2.322493 -1.205721 C -3.705256 -0.798523 -2.630652 O -3.326724 -0.528192 -3.774772 N -5.011097 -0.712544 -2.278912 H -5.221525 -0.688337 -1.294662 C -5.882355 0.207360 -3.036320 H -6.634919 -0.355395 -3.633772 H -6.432263 0.809261 -2.334218 H -5.306164 0.792641 -3.740075 NMA-30water-NPT-pos-1_03494 FINAL SINGLE POINT ENERGY -248.234407246917 Magnitude (Debye) : 4.03842 C -2.735136 -1.306308 -1.554331 H -2.676053 -0.566318 -0.712643 H -1.711504 -1.431411 -1.978390 H -3.088079 -2.303253 -1.195363 C -3.704630 -0.802441 -2.621097 O -3.320600 -0.531516 -3.779045 N -5.009546 -0.716760 -2.278766 H -5.207696 -0.702832 -1.304206 C -5.882979 0.205106 -3.040589 H -6.651317 -0.357653 -3.621631 H -6.443821 0.792124 -2.324319 H -5.299654 0.781198 -3.736007 NMA-30water-NPT-pos-1_03495 FINAL SINGLE POINT ENERGY -248.233733278361 Magnitude (Debye) : 4.16593 C -2.733761 -1.304905 -1.556109 H -2.673270 -0.588352 -0.722457 H -1.712716 -1.406922 -1.980607 H -3.106451 -2.275264 -1.185170 C -3.703663 -0.806460 -2.611453 O -3.314264 -0.535101 -3.782879 N -5.007529 -0.720387 -2.279191 H -5.195950 -0.719446 -1.305585 C -5.884047 0.201796 -3.044760 H -6.660597 -0.358652 -3.605867 H -6.454041 0.779033 -2.312986 H -5.291288 0.772890 -3.732435 NMA-30water-NPT-pos-1_03496 FINAL SINGLE POINT ENERGY -248.231799480965 Magnitude (Debye) : 4.29293 C -2.732385 -1.303584 -1.558063 H -2.670070 -0.614764 -0.736727 H -1.721761 -1.383034 -1.979788 H -3.122072 -2.242956 -1.174954 C -3.702249 -0.810368 -2.602498 O -3.307863 -0.539018 -3.785882 N -5.005051 -0.723435 -2.280270 H -5.187449 -0.737895 -1.297593 C -5.885648 0.197490 -3.048411 H -6.662972 -0.359229 -3.588245 H -6.460860 0.769304 -2.302368 H -5.281507 0.768338 -3.729955 NMA-30water-NPT-pos-1_03497 FINAL SINGLE POINT ENERGY -248.227951067489 Magnitude (Debye) : 4.40656 C -2.731151 -1.302361 -1.560521 H -2.666277 -0.638768 -0.749040 H -1.735587 -1.361650 -1.977346 H -3.135296 -2.212179 -1.163990 C -3.700322 -0.813968 -2.594869 O -3.301504 -0.543320 -3.787745 N -5.002160 -0.725930 -2.281732 H -5.182350 -0.757796 -1.283820 C -5.887658 0.192399 -3.051158 H -6.660131 -0.361005 -3.571294 H -6.462541 0.762231 -2.294415 H -5.271503 0.767218 -3.728215 NMA-30water-NPT-pos-1_03498 FINAL SINGLE POINT ENERGY -248.223751705098 Magnitude (Debye) : 4.49423 C -2.730292 -1.301271 -1.563774 H -2.661654 -0.653535 -0.752747 H -1.749414 -1.344572 -1.975417 H -3.146837 -2.188669 -1.151413 C -3.697858 -0.817089 -2.589042 O -3.295251 -0.548039 -3.788239 N -4.998918 -0.727922 -2.283107 H -5.180198 -0.778553 -1.270459 C -5.889750 0.186822 -3.052708 H -6.654790 -0.366039 -3.557827 H -6.458137 0.757395 -2.290344 H -5.262978 0.768445 -3.726199 NMA-30water-NPT-pos-1_03499 FINAL SINGLE POINT ENERGY -248.221897639964 Magnitude (Debye) : 4.54651 C -2.730078 -1.300288 -1.567787 H -2.656118 -0.655331 -0.744634 H -1.758104 -1.333242 -1.976189 H -3.157001 -2.176066 -1.136875 C -3.694863 -0.819596 -2.585335 O -3.289127 -0.553185 -3.787215 N -4.995374 -0.729474 -2.283958 H -5.180423 -0.799413 -1.263227 C -5.891508 0.181037 -3.052898 H -6.649719 -0.376152 -3.550220 H -6.447722 0.754765 -2.290405 H -5.257651 0.770600 -3.722791 NMA-30water-NPT-pos-1_03500 FINAL SINGLE POINT ENERGY -248.223088326407 Magnitude (Debye) : 4.55856 C -2.730693 -1.299292 -1.572043 H -2.649915 -0.645443 -0.727348 H -1.758290 -1.328559 -1.980925 H -3.165049 -2.174606 -1.121113 C -3.691370 -0.821397 -2.583925 O -3.283133 -0.558746 -3.784609 N -4.991562 -0.730650 -2.284027 H -5.182626 -0.819650 -1.265426 C -5.892582 0.175186 -3.051731 H -6.646468 -0.392028 -3.549576 H -6.432404 0.754683 -2.293872 H -5.256753 0.772376 -3.717312 NMA-30water-NPT-pos-1_03501 FINAL SINGLE POINT ENERGY -248.225573359412 Magnitude (Debye) : 4.53076 C -2.732092 -1.298149 -1.575743 H -2.643553 -0.628791 -0.707741 H -1.750149 -1.330850 -1.989235 H -3.169303 -2.181500 -1.105918 C -3.687438 -0.822456 -2.584851 O -3.277253 -0.564686 -3.780445 N -4.987496 -0.731500 -2.283291 H -5.186694 -0.838774 -1.277247 C -5.892802 0.169217 -3.049376 H -6.644603 -0.412643 -3.555244 H -6.414140 0.757737 -2.299243 H -5.260683 0.772910 -3.709846 NMA-30water-NPT-pos-1_03502 FINAL SINGLE POINT ENERGY -248.227728659388 Magnitude (Debye) : 4.46889 C -2.733983 -1.296819 -1.578169 H -2.637569 -0.610994 -0.693143 H -1.737319 -1.339928 -1.999214 H -3.167910 -2.192553 -1.093501 C -3.683159 -0.822797 -2.588011 O -3.271460 -0.570947 -3.774846 N -4.983172 -0.732041 -2.281959 H -5.192859 -0.856712 -1.295768 C -5.892198 0.162906 -3.046109 H -6.642096 -0.435506 -3.565070 H -6.395345 0.764500 -2.304662 H -5.268898 0.771934 -3.701310 NMA-30water-NPT-pos-1_03503 FINAL SINGLE POINT ENERGY -248.229320388221 Magnitude (Debye) : 4.38338 C -2.735939 -1.295368 -1.578875 H -2.632374 -0.596426 -0.688855 H -1.725024 -1.355163 -2.008333 H -3.159624 -2.203768 -1.085755 C -3.678659 -0.822509 -2.593141 O -3.265714 -0.577450 -3.768044 N -4.978568 -0.732257 -2.280433 H -5.201693 -0.873922 -1.315591 C -5.890943 0.155976 -3.042215 H -6.636521 -0.457565 -3.576213 H -6.378317 0.775116 -2.308552 H -5.280042 0.769770 -3.693293 NMA-30water-NPT-pos-1_03504 FINAL SINGLE POINT ENERGY -248.231228032275 Magnitude (Debye) : 4.28619 C -2.737542 -1.293932 -1.577719 H -2.628196 -0.587526 -0.697327 H -1.717961 -1.375564 -2.014390 H -3.144228 -2.212323 -1.083758 C -3.674103 -0.821740 -2.599802 O -3.259955 -0.584096 -3.760384 N -4.973650 -0.732100 -2.279174 H -5.213859 -0.891269 -1.330630 C -5.889270 0.148231 -3.037891 H -6.626167 -0.476180 -3.585992 H -6.364681 0.788860 -2.310244 H -5.292292 0.767112 -3.687656 NMA-30water-NPT-pos-1_03505 FINAL SINGLE POINT ENERGY -248.233824773301 Magnitude (Debye) : 4.18903 C -2.738478 -1.292689 -1.574840 H -2.625041 -0.584618 -0.718047 H -1.719002 -1.399895 -2.016060 H -3.122617 -2.216987 -1.087537 C -3.669682 -0.820690 -2.607366 O -3.254094 -0.590767 -3.752311 N -4.968404 -0.731530 -2.278477 H -5.229473 -0.909545 -1.337066 C -5.887388 0.139664 -3.033214 H -6.610643 -0.489756 -3.592478 H -6.355110 0.803964 -2.310223 H -5.303880 0.764622 -3.685953 NMA-30water-NPT-pos-1_03506 FINAL SINGLE POINT ENERGY -248.235763666979 Magnitude (Debye) : 4.09964 C -2.738584 -1.291836 -1.570635 H -2.622619 -0.585793 -0.747568 H -1.728691 -1.426808 -2.013121 H -3.096699 -2.218224 -1.096007 C -3.665594 -0.819600 -2.615039 O -3.248002 -0.597332 -3.744347 N -4.962885 -0.730556 -2.278299 H -5.247415 -0.928850 -1.335661 C -5.885406 0.130494 -3.028182 H -6.591023 -0.498034 -3.594804 H -6.349445 0.817908 -2.309823 H -5.313599 0.762479 -3.688854 NMA-30water-NPT-pos-1_03507 FINAL SINGLE POINT ENERGY -248.235145864285 Magnitude (Debye) : 4.02321 C -2.737863 -1.291607 -1.565727 H -2.620286 -0.586923 -0.779770 H -1.745205 -1.455011 -2.006483 H -3.069181 -2.218030 -1.107062 C -3.662033 -0.818732 -2.621932 O -3.241519 -0.603655 -3.737054 N -4.957214 -0.729253 -2.278306 H -5.265317 -0.948410 -1.331060 C -5.883287 0.121137 -3.022777 H -6.569718 -0.502128 -3.593272 H -6.347081 0.828050 -2.310583 H -5.321050 0.760132 -3.695851 NMA-30water-NPT-pos-1_03508 FINAL SINGLE POINT ENERGY -248.232172804800 Magnitude (Debye) : 3.96501 C -2.736484 -1.292240 -1.560842 H -2.617106 -0.582478 -0.807092 H -1.764665 -1.483408 -1.998068 H -3.043200 -2.219379 -1.117887 C -3.659165 -0.818347 -2.627166 O -3.234485 -0.609609 -3.730979 N -4.951547 -0.727729 -2.278075 H -5.280365 -0.967003 -1.328854 C -5.880873 0.112114 -3.017019 H -6.550080 -0.504279 -3.589214 H -6.347355 0.832282 -2.313629 H -5.326514 0.756453 -3.705436 NMA-30water-NPT-pos-1_03509 FINAL SINGLE POINT ENERGY -248.229476830565 Magnitude (Debye) : 3.93098 C -2.734735 -1.293886 -1.556547 H -2.612209 -0.567988 -0.823455 H -1.781964 -1.511186 -1.990430 H -3.021760 -2.225084 -1.125566 C -3.657106 -0.818678 -2.630020 O -3.226772 -0.615096 -3.726577 N -4.946023 -0.726088 -2.277285 H -5.290212 -0.983554 -1.333018 C -5.877962 0.103923 -3.011000 H -6.535625 -0.507228 -3.584482 H -6.349827 0.829486 -2.319300 H -5.330580 0.750168 -3.715623 NMA-30water-NPT-pos-1_03510 FINAL SINGLE POINT ENERGY -248.229064767653 Magnitude (Debye) : 3.92673 C -2.732895 -1.296468 -1.552967 H -2.605317 -0.543340 -0.827558 H -1.792327 -1.537705 -1.985974 H -3.007093 -2.236311 -1.127870 C -3.655878 -0.819897 -2.630054 O -3.218323 -0.620058 -3.724125 N -4.940727 -0.724397 -2.275800 H -5.293569 -0.997561 -1.344741 C -5.874415 0.096895 -3.004920 H -6.528897 -0.513213 -3.580541 H -6.354422 0.819743 -2.327006 H -5.333785 0.740331 -3.724542 NMA-30water-NPT-pos-1_03511 FINAL SINGLE POINT ENERGY -248.230100335245 Magnitude (Debye) : 3.95545 C -2.731097 -1.299733 -1.549790 H -2.596895 -0.513579 -0.823201 H -1.793266 -1.562204 -1.985988 H -3.000232 -2.251643 -1.123852 C -3.655382 -0.822099 -2.627190 O -3.209172 -0.624485 -3.723671 N -4.935673 -0.722671 -2.273682 H -5.290486 -1.009341 -1.362196 C -5.870247 0.091082 -2.999107 H -6.530453 -0.523020 -3.577575 H -6.361465 0.804300 -2.335303 H -5.336391 0.726635 -3.730897 NMA-30water-NPT-pos-1_03512 FINAL SINGLE POINT ENERGY -248.230600547174 Magnitude (Debye) : 4.01784 C -2.729260 -1.303456 -1.546550 H -2.587773 -0.486144 -0.816294 H -1.785701 -1.583545 -1.990067 H -3.001005 -2.267466 -1.113896 C -3.655386 -0.825301 -2.621714 O -3.199445 -0.628409 -3.725024 N -4.930803 -0.720864 -2.271172 H -5.282360 -1.020088 -1.380876 C -5.865644 0.086258 -2.993983 H -6.538669 -0.535758 -3.574291 H -6.371561 0.785271 -2.342209 H -5.338304 0.709542 -3.734217 NMA-30water-NPT-pos-1_03513 FINAL SINGLE POINT ENERGY -248.229922751600 Magnitude (Debye) : 4.11278 C -2.727150 -1.307585 -1.542891 H -2.578704 -0.467606 -0.811888 H -1.773328 -1.600347 -1.996395 H -3.008368 -2.279388 -1.099262 C -3.655540 -0.829451 -2.614198 O -3.189339 -0.631895 -3.727796 N -4.926005 -0.718887 -2.268606 H -5.271533 -1.031628 -1.394782 C -5.860915 0.082020 -2.989939 H -6.550498 -0.549513 -3.568608 H -6.385265 0.765024 -2.345764 H -5.339104 0.690264 -3.734906 NMA-30water-NPT-pos-1_03514 FINAL SINGLE POINT ENERGY -248.229074746374 Magnitude (Debye) : 4.23566 C -2.724499 -1.312202 -1.538640 H -2.570161 -0.462013 -0.812904 H -1.760819 -1.611443 -2.002598 H -3.020829 -2.283700 -1.081492 C -3.655427 -0.834441 -2.605375 O -3.179084 -0.635028 -3.731481 N -4.921170 -0.716664 -2.266239 H -5.260275 -1.045598 -1.398897 C -5.856419 0.077950 -2.987200 H -6.562595 -0.562297 -3.558631 H -6.402551 0.745408 -2.344748 H -5.338151 0.670583 -3.734094 NMA-30water-NPT-pos-1_03515 FINAL SINGLE POINT ENERGY -248.228916018105 Magnitude (Debye) : 4.37615 C -2.721111 -1.317444 -1.533801 H -2.562270 -0.470452 -0.819937 H -1.752166 -1.616327 -2.006562 H -3.036823 -2.278290 -1.061954 C -3.654611 -0.840134 -2.596012 O -3.168911 -0.637898 -3.735531 N -4.916269 -0.714211 -2.264047 H -5.249568 -1.062264 -1.392058 C -5.852517 0.073741 -2.985746 H -6.572204 -0.572751 -3.543354 H -6.422358 0.727204 -2.339205 H -5.334806 0.652512 -3.733270 NMA-30water-NPT-pos-1_03516 FINAL SINGLE POINT ENERGY -248.228882835564 Magnitude (Debye) : 4.51823 C -2.716926 -1.323454 -1.528527 H -2.554775 -0.490996 -0.831326 H -1.749723 -1.615392 -2.006932 H -3.054976 -2.262997 -1.041557 C -3.652699 -0.846367 -2.586827 O -3.159028 -0.640593 -3.739423 N -4.911361 -0.711675 -2.261689 H -5.238791 -1.080005 -1.377690 C -5.849515 0.069262 -2.985343 H -6.577656 -0.580478 -3.522935 H -6.442557 0.710174 -2.330428 H -5.328752 0.637807 -3.733709 NMA-30water-NPT-pos-1_03517 FINAL SINGLE POINT ENERGY -248.227907814648 Magnitude (Debye) : 4.64459 C -2.712046 -1.330380 -1.523119 H -2.546989 -0.518774 -0.843309 H -1.753800 -1.609983 -2.003354 H -3.074312 -2.239608 -1.020624 C -3.649396 -0.852974 -2.578439 O -3.149611 -0.643195 -3.742698 N -4.906529 -0.709279 -2.258682 H -5.226622 -1.096042 -1.361557 C -5.847599 0.064555 -2.985648 H -6.578593 -0.586123 -3.498694 H -6.460457 0.693624 -2.320405 H -5.320328 0.627486 -3.735896 NMA-30water-NPT-pos-1_03518 FINAL SINGLE POINT ENERGY -248.225788549847 Magnitude (Debye) : 4.74126 C -2.706740 -1.338355 -1.517969 H -2.537855 -0.546615 -0.850599 H -1.762563 -1.602348 -1.996563 H -3.094357 -2.211550 -0.998881 C -3.644531 -0.859781 -2.571353 O -3.140806 -0.645778 -3.744983 N -4.901802 -0.707240 -2.254622 H -5.212125 -1.107675 -1.348853 C -5.846785 0.059791 -2.986320 H -6.575952 -0.591289 -3.472919 H -6.473528 0.677051 -2.311101 H -5.310663 0.621584 -3.739261 NMA-30water-NPT-pos-1_03519 FINAL SINGLE POINT ENERGY -248.223810210535 Magnitude (Debye) : 4.79986 C -2.701411 -1.347406 -1.513425 H -2.526281 -0.567201 -0.848122 H -1.772270 -1.595416 -1.988268 H -3.115076 -2.183151 -0.975638 C -3.638069 -0.866620 -2.565951 O -3.132726 -0.648406 -3.745992 N -4.897125 -0.705700 -2.249312 H -5.195259 -1.113146 -1.342494 C -5.846904 0.055198 -2.987079 H -6.571661 -0.598227 -3.448457 H -6.480010 0.660526 -2.303912 H -5.301487 0.619290 -3.742412 NMA-30water-NPT-pos-1_03520 FINAL SINGLE POINT ENERGY -248.223444906182 Magnitude (Debye) : 4.81688 C -2.696493 -1.357299 -1.509558 H -2.511829 -0.576592 -0.833863 H -1.778178 -1.592348 -1.980658 H -3.136529 -2.158452 -0.950262 C -3.630097 -0.873329 -2.562482 O -3.125454 -0.651133 -3.745533 N -4.892356 -0.704703 -2.242807 H -5.176924 -1.112035 -1.342544 C -5.847669 0.050970 -2.987734 H -6.567918 -0.609191 -3.428083 H -6.479253 0.644785 -2.299389 H -5.294692 0.619350 -3.743738 NMA-30water-NPT-pos-1_03521 FINAL SINGLE POINT ENERGY -248.224566676502 Magnitude (Debye) : 4.79359 C -2.692310 -1.367522 -1.506043 H -2.495185 -0.576327 -0.810573 H -1.776329 -1.595832 -1.975425 H -3.158331 -2.139951 -0.922829 C -3.620803 -0.879765 -2.561049 O -3.119042 -0.654002 -3.743501 N -4.887288 -0.704184 -2.235409 H -5.158794 -1.105329 -1.346221 C -5.848776 0.047162 -2.988193 H -6.566162 -0.625511 -3.413735 H -6.471825 0.631114 -2.297193 H -5.291851 0.620524 -3.742045 NMA-30water-NPT-pos-1_03522 FINAL SINGLE POINT ENERGY -248.226010815772 Magnitude (Debye) : 4.73624 C -2.688948 -1.377507 -1.502335 H -2.477845 -0.571773 -0.784317 H -1.765652 -1.607434 -1.972689 H -3.179266 -2.128049 -0.894579 C -3.610441 -0.885813 -2.561591 O -3.113505 -0.657034 -3.739882 N -4.881673 -0.703986 -2.227615 H -5.142983 -1.095166 -1.348486 C -5.849998 0.043623 -2.988452 H -6.566258 -0.646809 -3.405981 H -6.459365 0.621105 -2.296233 H -5.293848 0.621930 -3.736982 NMA-30water-NPT-pos-1_03523 FINAL SINGLE POINT ENERGY -248.227208917485 Magnitude (Debye) : 4.65526 C -2.686232 -1.386874 -1.497941 H -2.461380 -0.568801 -0.761532 H -1.748741 -1.627361 -1.970682 H -3.197440 -2.121526 -0.867738 C -3.599300 -0.891401 -2.563875 O -3.108808 -0.660232 -3.734744 N -4.875266 -0.703916 -2.219980 H -5.131427 -1.083999 -1.343777 C -5.851210 0.040011 -2.988546 H -6.566536 -0.670946 -3.404025 H -6.444188 0.616282 -2.295006 H -5.300685 0.623238 -3.729193 NMA-30water-NPT-pos-1_03524 FINAL SINGLE POINT ENERGY -248.228562789461 Magnitude (Debye) : 4.56182 C -2.683817 -1.395486 -1.492573 H -2.446919 -0.571657 -0.747054 H -1.730575 -1.654739 -1.966558 H -3.210883 -2.118563 -0.844836 C -3.587682 -0.896504 -2.567491 O -3.104867 -0.663571 -3.728239 N -4.867892 -0.703842 -2.212902 H -5.125007 -1.073244 -1.328918 C -5.852368 0.035900 -2.988470 H -6.564643 -0.694783 -3.406213 H -6.428654 0.617625 -2.292158 H -5.311490 0.624694 -3.720207 NMA-30water-NPT-pos-1_03525 FINAL SINGLE POINT ENERGY -248.230476065665 Magnitude (Debye) : 4.46325 C -2.681334 -1.403397 -1.486157 H -2.434985 -0.582275 -0.743419 H -1.716347 -1.688122 -1.957602 H -3.218182 -2.117615 -0.827960 C -3.575896 -0.901144 -2.571876 O -3.101545 -0.667003 -3.720601 N -4.859508 -0.703763 -2.206448 H -5.122966 -1.062374 -1.305334 C -5.853473 0.030923 -2.988115 H -6.558581 -0.715216 -3.410655 H -6.414487 0.625068 -2.287139 H -5.324754 0.626957 -3.712067 NMA-30water-NPT-pos-1_03526 FINAL SINGLE POINT ENERGY -248.232737072787 Magnitude (Debye) : 4.36357 C -2.678499 -1.410785 -1.478814 H -2.425439 -0.600183 -0.750740 H -1.709879 -1.725925 -1.942077 H -3.218882 -2.117883 -0.818244 C -3.564257 -0.905387 -2.576351 O -3.098665 -0.670459 -3.712141 N -4.850191 -0.703768 -2.200406 H -5.123209 -1.049434 -1.278268 C -5.854529 0.024899 -2.987265 H -6.547414 -0.730025 -3.415725 H -6.402390 0.637258 -2.280570 H -5.338785 0.630714 -3.706715 NMA-30water-NPT-pos-1_03527 FINAL SINGLE POINT ENERGY -248.234660026529 Magnitude (Debye) : 4.26554 C -2.675172 -1.417929 -1.470848 H -2.417430 -0.622486 -0.766675 H -1.712916 -1.766755 -1.919568 H -3.213654 -2.119469 -0.815614 C -3.553079 -0.909336 -2.580177 O -3.096022 -0.673857 -3.703241 N -4.840099 -0.703956 -2.194487 H -5.123224 -1.032386 -1.253855 C -5.855482 0.017894 -2.985657 H -6.531562 -0.738370 -3.420380 H -6.392181 0.651775 -2.274057 H -5.352245 0.636171 -3.705287 NMA-30water-NPT-pos-1_03528 FINAL SINGLE POINT ENERGY -248.235516296838 Magnitude (Debye) : 4.17414 C -2.671386 -1.425188 -1.462729 H -2.409372 -0.644035 -0.786603 H -1.724973 -1.809641 -1.891001 H -3.204268 -2.123295 -0.818748 C -3.542667 -0.913126 -2.582622 O -3.093408 -0.677113 -3.694329 N -4.829419 -0.704363 -2.188495 H -5.120874 -1.010075 -1.236622 C -5.856168 0.010222 -2.983076 H -6.512776 -0.740989 -3.424327 H -6.383276 0.665737 -2.269539 H -5.364489 0.642680 -3.707665 NMA-30water-NPT-pos-1_03529 FINAL SINGLE POINT ENERGY -248.235301241506 Magnitude (Debye) : 4.09714 C -2.667338 -1.432944 -1.455017 H -2.399170 -0.658429 -0.804586 H -1.743467 -1.854195 -1.858487 H -3.193364 -2.130783 -0.825278 C -3.533304 -0.916899 -2.583027 O -3.090629 -0.680150 -3.685851 N -4.818346 -0.704947 -2.182409 H -5.114847 -0.982527 -1.228326 C -5.856312 0.002370 -2.979411 H -6.493848 -0.740070 -3.428029 H -6.375193 0.676492 -2.268572 H -5.375533 0.648772 -3.712568 NMA-30water-NPT-pos-1_03530 FINAL SINGLE POINT ENERGY -248.234973720896 Magnitude (Debye) : 4.04381 C -2.663322 -1.441450 -1.448155 H -2.385019 -0.660621 -0.815677 H -1.764223 -1.900591 -1.824939 H -3.183943 -2.143211 -0.832312 C -3.525217 -0.920794 -2.580884 O -3.087538 -0.682906 -3.678214 N -4.807068 -0.705603 -2.176398 H -5.104827 -0.950829 -1.227662 C -5.855586 -0.005129 -2.974675 H -6.477969 -0.738657 -3.432437 H -6.367872 0.682150 -2.271838 H -5.385703 0.652608 -3.718124 NMA-30water-NPT-pos-1_03531 FINAL SINGLE POINT ENERGY -248.235028887854 Magnitude (Debye) : 4.02288 C -2.659595 -1.450645 -1.442236 H -2.366535 -0.650218 -0.818611 H -1.782591 -1.949227 -1.793408 H -3.178607 -2.160854 -0.837253 C -3.518528 -0.924919 -2.575899 O -3.084044 -0.685345 -3.671725 N -4.795750 -0.706180 -2.170794 H -5.091487 -0.916807 -1.230490 C -5.853691 -0.011864 -2.969001 H -6.467697 -0.739525 -3.438352 H -6.361785 0.681886 -2.278919 H -5.395230 0.652554 -3.722553 NMA-30water-NPT-pos-1_03532 FINAL SINGLE POINT ENERGY -248.234896703345 Magnitude (Debye) : 4.04094 C -2.656244 -1.460212 -1.436964 H -2.345123 -0.632260 -0.816199 H -1.795149 -1.999965 -1.766250 H -3.178815 -2.182280 -0.838587 C -3.513212 -0.929327 -2.568037 O -3.080115 -0.687458 -3.666523 N -4.784521 -0.706519 -2.166002 H -5.076193 -0.882473 -1.230882 C -5.850437 -0.017690 -2.962644 H -6.463922 -0.743962 -3.445656 H -6.357884 0.676029 -2.288311 H -5.403986 0.647635 -3.724679 NMA-30water-NPT-pos-1_03533 FINAL SINGLE POINT ENERGY -248.233931957207 Magnitude (Debye) : 4.09939 C -2.653156 -1.469858 -1.431863 H -2.323121 -0.614457 -0.813018 H -1.801114 -2.051295 -1.744555 H -3.184588 -2.204386 -0.836179 C -3.509088 -0.934014 -2.557531 O -3.075767 -0.689270 -3.662557 N -4.773508 -0.706499 -2.162321 H -5.060247 -0.849320 -1.223525 C -5.845773 -0.022773 -2.955957 H -6.465505 -0.751288 -3.452936 H -6.357442 0.665904 -2.297688 H -5.411401 0.637759 -3.724183 NMA-30water-NPT-pos-1_03534 FINAL SINGLE POINT ENERGY -248.231997405647 Magnitude (Debye) : 4.19243 C -2.650084 -1.479534 -1.426505 H -2.302685 -0.603834 -0.812979 H -1.802354 -2.100225 -1.728237 H -3.194800 -2.223213 -0.830902 C -3.505832 -0.938918 -2.544856 O -3.071061 -0.690836 -3.659596 N -4.762899 -0.706071 -2.159730 H -5.043966 -0.817872 -1.206762 C -5.839768 -0.027501 -2.949305 H -6.469877 -0.759487 -3.457882 H -6.361697 0.653366 -2.304474 H -5.416535 0.623738 -3.721619 NMA-30water-NPT-pos-1_03535 FINAL SINGLE POINT ENERGY -248.229626335406 Magnitude (Debye) : 4.30615 C -2.646762 -1.489419 -1.420610 H -2.285178 -0.604947 -0.818224 H -1.802057 -2.143115 -1.716593 H -3.207778 -2.235072 -0.823949 C -3.503033 -0.943936 -2.530672 O -3.066082 -0.692238 -3.657288 N -4.752952 -0.705237 -2.157816 H -5.026456 -0.787904 -1.183696 C -5.832576 -0.032307 -2.942958 H -6.474113 -0.766395 -3.458143 H -6.371311 0.640040 -2.306662 H -5.418261 0.607129 -3.718215 NMA-30water-NPT-pos-1_03536 FINAL SINGLE POINT ENERGY -248.227616400730 Magnitude (Debye) : 4.42297 C -2.643009 -1.499797 -1.414071 H -2.270975 -0.619357 -0.828940 H -1.803237 -2.176850 -1.708853 H -3.221870 -2.237421 -0.816240 C -3.500256 -0.948944 -2.515751 O -3.060930 -0.693574 -3.655217 N -4.743947 -0.704018 -2.155944 H -5.006381 -0.759081 -1.160185 C -5.824422 -0.037500 -2.937010 H -6.475830 -0.770633 -3.452081 H -6.385795 0.626592 -2.303575 H -5.415543 0.589873 -3.715460 NMA-30water-NPT-pos-1_03537 FINAL SINGLE POINT ENERGY -248.226458985154 Magnitude (Debye) : 4.52647 C -2.638795 -1.510959 -1.406961 H -2.259369 -0.645567 -0.843449 H -1.807821 -2.199692 -1.704473 H -3.235840 -2.229325 -0.808087 C -3.497097 -0.953812 -2.500895 O -3.055708 -0.694954 -3.652968 N -4.736106 -0.702426 -2.153484 H -4.982901 -0.731359 -1.141798 C -5.815570 -0.043171 -2.931385 H -6.473674 -0.772058 -3.439196 H -6.403284 0.612547 -2.296087 H -5.407772 0.573781 -3.714512 NMA-30water-NPT-pos-1_03538 FINAL SINGLE POINT ENERGY -248.225900006488 Magnitude (Debye) : 4.60425 C -2.634265 -1.523158 -1.399532 H -2.248498 -0.679112 -0.858407 H -1.816302 -2.211698 -1.703261 H -3.249108 -2.211561 -0.799066 C -3.493244 -0.958417 -2.486868 O -3.050517 -0.696482 -3.650177 N -4.729549 -0.700468 -2.149981 H -4.956138 -0.705006 -1.131868 C -5.806286 -0.049186 -2.925927 H -6.467499 -0.771818 -3.420237 H -6.420929 0.596788 -2.286149 H -5.395069 0.560016 -3.715657 NMA-30water-NPT-pos-1_03539 FINAL SINGLE POINT ENERGY -248.225353674321 Magnitude (Debye) : 4.64886 C -2.629738 -1.536573 -1.392178 H -2.235494 -0.713235 -0.869372 H -1.827686 -2.214823 -1.705427 H -3.261847 -2.186417 -0.788073 C -3.488506 -0.962653 -2.474339 O -3.045460 -0.698257 -3.646566 N -4.724282 -0.698170 -2.145218 H -4.927191 -0.680408 -1.130750 C -5.796784 -0.055252 -2.920501 H -6.458289 -0.772138 -3.397070 H -6.435669 0.578362 -2.275976 H -5.378387 0.548840 -3.718096 NMA-30water-NPT-pos-1_03540 FINAL SINGLE POINT ENERGY -248.224959872379 Magnitude (Debye) : 4.65771 C -2.625636 -1.551191 -1.385306 H -2.217290 -0.740979 -0.872208 H -1.839641 -2.212726 -1.711563 H -3.274828 -2.157170 -0.773571 C -3.482818 -0.966432 -2.463827 O -3.040633 -0.700358 -3.641952 N -4.720190 -0.695585 -2.139237 H -4.897890 -0.657848 -1.135725 C -5.787187 -0.061019 -2.915043 H -6.447772 -0.775820 -3.372268 H -6.444984 0.557056 -2.267326 H -5.359343 0.539733 -3.720217 NMA-30water-NPT-pos-1_03541 FINAL SINGLE POINT ENERGY -248.225327328409 Magnitude (Debye) : 4.63283 C -2.622330 -1.566647 -1.379139 H -2.192207 -0.758603 -0.865205 H -1.849052 -2.210085 -1.722437 H -3.288892 -2.127233 -0.754137 C -3.476225 -0.969677 -2.455651 O -3.036105 -0.702846 -3.636239 N -4.717035 -0.692800 -2.132288 H -4.870419 -0.637338 -1.141509 C -5.777535 -0.066197 -2.909578 H -6.437669 -0.785399 -3.348452 H -6.447386 0.533624 -2.261085 H -5.339837 0.531798 -3.720211 NMA-30water-NPT-pos-1_03542 FINAL SINGLE POINT ENERGY -248.226464960678 Magnitude (Debye) : 4.57976 C -2.619984 -1.582219 -1.373581 H -2.161205 -0.767717 -0.850326 H -1.853228 -2.211277 -1.738490 H -3.304142 -2.099233 -0.729230 C -3.468852 -0.972323 -2.449912 O -3.031909 -0.705751 -3.629404 N -4.714482 -0.689936 -2.124718 H -4.846789 -0.618573 -1.141876 C -5.767832 -0.070679 -2.904211 H -6.428783 -0.802130 -3.327552 H -6.442658 0.509714 -2.257140 H -5.321636 0.524196 -3.716713 NMA-30water-NPT-pos-1_03543 FINAL SINGLE POINT ENERGY -248.227713674127 Magnitude (Debye) : 4.50509 C -2.618503 -1.597118 -1.368318 H -2.127407 -0.773747 -0.832149 H -1.851503 -2.218809 -1.759091 H -3.319334 -2.074540 -0.699794 C -3.460888 -0.974326 -2.446485 O -3.028028 -0.709082 -3.621493 N -4.712155 -0.687128 -2.116765 H -4.828278 -0.601102 -1.132570 C -5.758111 -0.074599 -2.899112 H -6.420461 -0.825316 -3.310375 H -6.431876 0.487621 -2.254470 H -5.306042 0.516473 -3.709236 NMA-30water-NPT-pos-1_03544 FINAL SINGLE POINT ENERGY -248.228202890740 Magnitude (Debye) : 4.41439 C -2.617593 -1.610797 -1.363023 H -2.094491 -0.782631 -0.815683 H -1.846002 -2.232600 -1.782098 H -3.332032 -2.053481 -0.668211 C -3.452569 -0.975673 -2.445041 O -3.024396 -0.712820 -3.612616 N -4.709692 -0.684494 -2.108375 H -4.815185 -0.584689 -1.113881 C -5.748446 -0.078303 -2.894464 H -6.410873 -0.852472 -3.296720 H -6.417155 0.469889 -2.251464 H -5.293689 0.508726 -3.698358 NMA-30water-NPT-pos-1_03545 FINAL SINGLE POINT ENERGY -248.227798122697 Magnitude (Debye) : 4.31234 C -2.616871 -1.623026 -1.357511 H -2.065417 -0.798606 -0.804827 H -1.840768 -2.250687 -1.804239 H -3.339461 -2.035963 -0.637571 C -3.444164 -0.976386 -2.445077 O -3.020908 -0.716930 -3.602951 N -4.706767 -0.682116 -2.099228 H -4.807041 -0.569519 -1.090398 C -5.738943 -0.082237 -2.890386 H -6.397890 -0.880195 -3.285869 H -6.401034 0.458745 -2.246499 H -5.284490 0.501614 -3.685627 NMA-30water-NPT-pos-1_03546 FINAL SINGLE POINT ENERGY -248.227446166469 Magnitude (Debye) : 4.20410 C -2.615986 -1.633796 -1.351761 H -2.041851 -0.823481 -0.801769 H -1.840026 -2.270616 -1.822079 H -3.339478 -2.021982 -0.610761 C -3.435965 -0.976534 -2.445952 O -3.017428 -0.721354 -3.592745 N -4.703101 -0.680040 -2.088936 H -4.803014 -0.556080 -1.068238 C -5.729738 -0.086798 -2.886870 H -6.379980 -0.905179 -3.277069 H -6.385597 0.455437 -2.238705 H -5.277761 0.496180 -3.673216 NMA-30water-NPT-pos-1_03547 FINAL SINGLE POINT ENERGY -248.228176489901 Magnitude (Debye) : 4.09585 C -2.614710 -1.643224 -1.345911 H -2.023949 -0.856598 -0.806870 H -1.846845 -2.290512 -1.832932 H -3.331219 -2.011847 -0.589755 C -3.428273 -0.976227 -2.446938 O -3.013819 -0.726025 -3.582317 N -4.698495 -0.678284 -2.077243 H -4.802211 -0.544893 -1.052266 C -5.721005 -0.092214 -2.883766 H -6.356734 -0.924976 -3.269850 H -6.371761 0.459766 -2.228577 H -5.272551 0.493484 -3.663306 NMA-30water-NPT-pos-1_03548 FINAL SINGLE POINT ENERGY -248.229973123106 Magnitude (Debye) : 3.99492 C -2.612986 -1.651511 -1.340239 H -2.010211 -0.894961 -0.818712 H -1.862563 -2.309572 -1.835383 H -3.315356 -2.006200 -0.575224 C -3.421388 -0.975617 -2.447278 O -3.009960 -0.730869 -3.572054 N -4.692846 -0.676854 -2.064133 H -4.803850 -0.536289 -1.044637 C -5.712924 -0.098468 -2.880838 H -6.329038 -0.938442 -3.264177 H -6.359192 0.470107 -2.217987 H -5.268074 0.494101 -3.657344 NMA-30water-NPT-pos-1_03549 FINAL SINGLE POINT ENERGY -248.231605554457 Magnitude (Debye) : 3.90990 C -2.610941 -1.658918 -1.335132 H -1.997457 -0.933586 -0.834331 H -1.886690 -2.328219 -1.829499 H -3.294032 -2.005887 -0.566389 C -3.415576 -0.974882 -2.446240 O -3.005767 -0.735809 -3.562370 N -4.686153 -0.675747 -2.049853 H -4.807349 -0.530292 -1.044355 C -5.705598 -0.105296 -2.877855 H -6.298960 -0.945935 -3.260481 H -6.346858 0.483926 -2.209532 H -5.264043 0.497701 -3.655485 NMA-30water-NPT-pos-1_03550 FINAL SINGLE POINT ENERGY -248.232113864785 Magnitude (Debye) : 3.85138 C -2.608849 -1.665689 -1.331013 H -1.981357 -0.966525 -0.849926 H -1.917027 -2.348080 -1.816833 H -3.270477 -2.011731 -0.561175 C -3.411022 -0.974203 -2.443194 O -3.001188 -0.740775 -3.553638 N -4.678480 -0.674948 -2.034883 H -4.812395 -0.526575 -1.047450 C -5.698975 -0.112243 -2.874649 H -6.269407 -0.949237 -3.259584 H -6.333759 0.498494 -2.205643 H -5.260663 0.503003 -3.656570 NMA-30water-NPT-pos-1_03551 FINAL SINGLE POINT ENERGY -248.232165511640 Magnitude (Debye) : 3.83034 C -2.607010 -1.671925 -1.328181 H -1.958051 -0.989025 -0.862328 H -1.950058 -2.371721 -1.800147 H -3.248252 -2.024152 -0.556782 C -3.407801 -0.973735 -2.437678 O -2.996208 -0.745711 -3.546117 N -4.669936 -0.674436 -2.019846 H -4.818943 -0.524549 -1.048047 C -5.692844 -0.118780 -2.871131 H -6.243528 -0.951049 -3.262447 H -6.319457 0.511489 -2.207882 H -5.258343 0.508137 -3.658664 NMA-30water-NPT-pos-1_03552 FINAL SINGLE POINT ENERGY -248.233047397317 Magnitude (Debye) : 3.85444 C -2.605560 -1.677475 -1.326645 H -1.926478 -0.999994 -0.870650 H -1.981848 -2.401842 -1.782690 H -3.230169 -2.042696 -0.550727 C -3.405844 -0.973592 -2.429470 O -2.990852 -0.750584 -3.539893 N -4.660665 -0.674161 -2.005315 H -4.827014 -0.523681 -1.040768 C -5.686895 -0.124460 -2.867289 H -6.223875 -0.953952 -3.269718 H -6.304323 0.521394 -2.216578 H -5.257304 0.511213 -3.659811 NMA-30water-NPT-pos-1_03553 FINAL SINGLE POINT ENERGY -248.234557510978 Magnitude (Debye) : 3.92357 C -2.604350 -1.682049 -1.326097 H -1.889359 -1.002571 -0.876611 H -2.009460 -2.439784 -1.767035 H -3.217365 -2.065653 -0.541958 C -3.404943 -0.973834 -2.418620 O -2.985186 -0.755391 -3.534865 N -4.650872 -0.674022 -1.991592 H -4.836247 -0.523950 -1.023779 C -5.680824 -0.129071 -2.863192 H -6.211568 -0.959155 -3.281167 H -6.289573 0.527701 -2.230748 H -5.257310 0.510812 -3.658667 NMA-30water-NPT-pos-1_03554 FINAL SINGLE POINT ENERGY -248.234928129355 Magnitude (Debye) : 4.02809 C -2.602992 -1.685502 -1.326067 H -1.851726 -1.002131 -0.883152 H -2.032096 -2.484022 -1.754117 H -3.209121 -2.090098 -0.531292 C -3.404773 -0.974483 -2.405441 O -2.979319 -0.760154 -3.530762 N -4.640849 -0.673865 -1.978613 H -4.845563 -0.526013 -0.999994 C -5.674399 -0.132713 -2.858992 H -6.205971 -0.965870 -3.295380 H -6.277114 0.530926 -2.248284 H -5.257564 0.506278 -3.654838 NMA-30water-NPT-pos-1_03555 FINAL SINGLE POINT ENERGY -248.233079656063 Magnitude (Debye) : 4.15179 C -2.601017 -1.688019 -1.326102 H -1.818595 -1.003794 -0.892832 H -2.050954 -2.530038 -1.743299 H -3.203542 -2.112428 -0.520818 C -3.404930 -0.975530 -2.390453 O -2.973384 -0.764913 -3.527202 N -4.630958 -0.673505 -1.966084 H -4.853377 -0.530873 -0.975148 C -5.667487 -0.135739 -2.854877 H -6.205122 -0.971824 -3.310013 H -6.269169 0.532344 -2.266422 H -5.256768 0.497819 -3.648939 NMA-30water-NPT-pos-1_03556 FINAL SINGLE POINT ENERGY -248.229955934918 Magnitude (Debye) : 4.27699 C -2.598035 -1.690043 -1.325853 H -1.793474 -1.011019 -0.907014 H -2.067970 -2.571907 -1.733327 H -3.198551 -2.129164 -0.512759 C -3.404986 -0.976958 -2.374320 O -2.967538 -0.769716 -3.523759 N -4.621595 -0.672774 -1.953699 H -4.858200 -0.539365 -0.954758 C -5.660058 -0.138595 -2.851000 H -6.206577 -0.974484 -3.322464 H -6.267632 0.533375 -2.282517 H -5.253322 0.486401 -3.642401 NMA-30water-NPT-pos-1_03557 FINAL SINGLE POINT ENERGY -248.227530848285 Magnitude (Debye) : 4.38857 C -2.593838 -1.692098 -1.325103 H -1.777792 -1.025198 -0.925730 H -2.084656 -2.604321 -1.723282 H -3.192648 -2.137634 -0.508507 C -3.404548 -0.978745 -2.357769 O -2.961958 -0.774611 -3.520037 N -4.613139 -0.671551 -1.941293 H -4.859170 -0.551862 -0.942111 C -5.652208 -0.141639 -2.847406 H -6.208194 -0.972135 -3.330567 H -6.273279 0.534754 -2.294906 H -5.245653 0.473456 -3.637014 NMA-30water-NPT-pos-1_03558 FINAL SINGLE POINT ENERGY -248.226704196795 Magnitude (Debye) : 4.47619 C -2.588432 -1.694646 -1.323777 H -1.770723 -1.045663 -0.947810 H -2.101588 -2.623977 -1.713048 H -3.185262 -2.136382 -0.508101 C -3.403300 -0.980876 -2.341520 O -2.956824 -0.779641 -3.515707 N -4.605906 -0.669770 -1.928899 H -4.856322 -0.568234 -0.937511 C -5.644137 -0.145003 -2.844024 H -6.208564 -0.964465 -3.333043 H -6.285234 0.536007 -2.303383 H -5.232624 0.460392 -3.634244 NMA-30water-NPT-pos-1_03559 FINAL SINGLE POINT ENERGY -248.226656527893 Magnitude (Debye) : 4.53514 C -2.582041 -1.698010 -1.321933 H -1.769126 -1.069814 -0.971087 H -2.118365 -2.630237 -1.703402 H -3.176829 -2.125297 -0.510089 C -3.401026 -0.983325 -2.326219 O -2.952307 -0.784832 -3.510519 N -4.600091 -0.667423 -1.916755 H -4.850632 -0.587938 -0.938267 C -5.636080 -0.148561 -2.840711 H -6.207177 -0.952690 -3.329682 H -6.301083 0.535667 -2.308976 H -5.213898 0.448088 -3.634550 NMA-30water-NPT-pos-1_03560 FINAL SINGLE POINT ENERGY -248.226142633394 Magnitude (Debye) : 4.56583 C -2.575068 -1.702326 -1.319737 H -1.767838 -1.093489 -0.992756 H -2.133725 -2.625333 -1.695921 H -3.168635 -2.105505 -0.511720 C -3.397626 -0.986048 -2.312401 O -2.948548 -0.790196 -3.504288 N -4.595729 -0.664550 -1.905251 H -4.843845 -0.610222 -0.939337 C -5.628201 -0.151977 -2.837318 H -6.204377 -0.939378 -3.321320 H -6.317601 0.532059 -2.313246 H -5.190110 0.436619 -3.637066 NMA-30water-NPT-pos-1_03561 FINAL SINGLE POINT ENERGY -248.225335720128 Magnitude (Debye) : 4.57121 C -2.568006 -1.707487 -1.317374 H -1.760928 -1.112037 -1.010068 H -2.145737 -2.614170 -1.692762 H -3.162394 -2.078992 -0.509537 C -3.393116 -0.988975 -2.300450 O -2.945643 -0.795726 -3.496892 N -4.592706 -0.661214 -1.894807 H -4.837965 -0.634399 -0.935139 C -5.620531 -0.154828 -2.833732 H -6.201143 -0.927966 -3.309603 H -6.331643 0.524114 -2.317561 H -5.162740 0.425386 -3.639881 NMA-30water-NPT-pos-1_03562 FINAL SINGLE POINT ENERGY -248.225844677199 Magnitude (Debye) : 4.55307 C -2.561247 -1.713108 -1.314913 H -1.744275 -1.122274 -1.021379 H -2.152218 -2.603312 -1.696180 H -3.159458 -2.047984 -0.500484 C -3.387616 -0.992010 -2.290593 O -2.943638 -0.801402 -3.488273 N -4.590816 -0.657490 -1.885659 H -4.834432 -0.660041 -0.922502 C -5.612979 -0.156743 -2.829893 H -6.198581 -0.921906 -3.296495 H -6.340856 0.511830 -2.322654 H -5.133740 0.413534 -3.640745 NMA-30water-NPT-pos-1_03563 FINAL SINGLE POINT ENERGY -248.228290286477 Magnitude (Debye) : 4.50987 C -2.554883 -1.718616 -1.312214 H -1.718018 -1.124241 -1.026906 H -2.151607 -2.598660 -1.707598 H -3.159858 -2.014332 -0.483259 C -3.381340 -0.995040 -2.282886 O -2.942522 -0.807191 -3.478434 N -4.589829 -0.653470 -1.877704 H -4.833499 -0.686835 -0.902885 C -5.605404 -0.157545 -2.825808 H -6.197199 -0.923572 -3.283584 H -6.344101 0.496377 -2.328463 H -5.105091 0.400395 -3.637826 NMA-30water-NPT-pos-1_03564 FINAL SINGLE POINT ENERGY -248.231205097135 Magnitude (Debye) : 4.43895 C -2.548680 -1.723514 -1.308986 H -1.686459 -1.121031 -1.028427 H -2.144019 -2.602536 -1.726455 H -3.161812 -1.979318 -0.459133 C -3.374571 -0.997957 -2.277220 O -2.942228 -0.813049 -3.467455 N -4.589511 -0.649275 -1.870554 H -4.834421 -0.714257 -0.881600 C -5.597699 -0.157341 -2.821554 H -6.196305 -0.933380 -3.271534 H -6.341602 0.479936 -2.334184 H -5.078423 0.385797 -3.630243 NMA-30water-NPT-pos-1_03565 FINAL SINGLE POINT ENERGY -248.232811176333 Magnitude (Debye) : 4.34048 C -2.542220 -1.727602 -1.304947 H -1.655558 -1.116909 -1.028247 H -2.131582 -2.612592 -1.749756 H -3.162220 -1.943965 -0.431490 C -3.367641 -1.000674 -2.273327 O -2.942651 -0.818925 -3.455504 N -4.589613 -0.645061 -1.863748 H -4.836190 -0.741454 -0.864845 C -5.589836 -0.156507 -2.817261 H -6.194058 -0.949708 -3.260042 H -6.334833 0.465327 -2.338495 H -5.054760 0.370191 -3.618332 NMA-30water-NPT-pos-1_03566 FINAL SINGLE POINT ENERGY -248.232922928999 Magnitude (Debye) : 4.21975 C -2.535110 -1.730939 -1.299953 H -1.630468 -1.115508 -1.028338 H -2.117564 -2.623690 -1.772992 H -3.157807 -1.909444 -0.404460 C -3.360913 -1.003154 -2.270798 O -2.943667 -0.824763 -3.442857 N -4.589875 -0.640996 -1.856940 H -4.838157 -0.767453 -0.857130 C -5.581887 -0.155586 -2.813053 H -6.188167 -0.969631 -3.248298 H -6.326038 0.455418 -2.339970 H -5.034412 0.354629 -3.603632 NMA-30water-NPT-pos-1_03567 FINAL SINGLE POINT ENERGY -248.232825541437 Magnitude (Debye) : 4.08672 C -2.527105 -1.733667 -1.294008 H -1.614307 -1.118965 -1.029971 H -2.105104 -2.630794 -1.791673 H -3.146165 -1.877227 -0.381545 C -3.354757 -1.005412 -2.269096 O -2.945150 -0.830498 -3.429902 N -4.590039 -0.637229 -1.849989 H -4.840292 -0.791477 -0.860038 C -5.574018 -0.155125 -2.808980 H -6.176769 -0.989942 -3.235538 H -6.317343 0.452348 -2.337644 H -5.017033 0.340595 -3.588584 NMA-30water-NPT-pos-1_03568 FINAL SINGLE POINT ENERGY -248.233456750556 Magnitude (Debye) : 3.95445 C -2.518150 -1.735888 -1.287245 H -1.607816 -1.127697 -1.033674 H -2.096432 -2.630797 -1.802459 H -3.126309 -1.848985 -0.364768 C -3.349519 -1.007515 -2.267586 O -2.946978 -0.836060 -3.417107 N -4.589844 -0.633858 -1.842970 H -4.843214 -0.813244 -0.871902 C -5.566474 -0.155522 -2.804988 H -6.159009 -1.007964 -3.221413 H -6.309794 0.456816 -2.331522 H -5.001913 0.329654 -3.575898 NMA-30water-NPT-pos-1_03569 FINAL SINGLE POINT ENERGY -248.234523972764 Magnitude (Debye) : 3.83779 C -2.508372 -1.737624 -1.279892 H -1.609299 -1.140400 -1.039298 H -2.092621 -2.623137 -1.803674 H -3.098817 -1.826397 -0.354299 C -3.345495 -1.009559 -2.265578 O -2.949028 -0.841378 -3.404973 N -4.589026 -0.630914 -1.836149 H -4.848126 -0.833162 -0.888135 C -5.559512 -0.156926 -2.800937 H -6.135262 -1.022046 -3.206130 H -6.302916 0.467844 -2.322744 H -4.988474 0.322972 -3.567685 NMA-30water-NPT-pos-1_03570 FINAL SINGLE POINT ENERGY -248.234913010826 Magnitude (Debye) : 3.75141 C -2.498074 -1.738831 -1.272244 H -1.614733 -1.154163 -1.046130 H -2.093559 -2.609832 -1.795462 H -3.065719 -1.810952 -0.348391 C -3.342901 -1.011656 -2.262407 O -2.951183 -0.846382 -3.393975 N -4.587333 -0.628358 -1.829886 H -4.856537 -0.852292 -0.902523 C -5.553312 -0.159213 -2.796681 H -6.107103 -1.031816 -3.190473 H -6.295126 0.483168 -2.313230 H -4.976776 0.320877 -3.564699 NMA-30water-NPT-pos-1_03571 FINAL SINGLE POINT ENERGY -248.234207132448 Magnitude (Debye) : 3.70709 C -2.487695 -1.739390 -1.264620 H -1.618369 -1.164908 -1.053104 H -2.098000 -2.595240 -1.779753 H -3.030128 -1.803754 -0.343637 C -3.341854 -1.013908 -2.257523 O -2.953339 -0.851020 -3.384495 N -4.584569 -0.626116 -1.824441 H -4.869620 -0.871827 -0.909906 C -5.547892 -0.162033 -2.792134 H -6.077084 -1.038212 -3.175720 H -6.284634 0.500006 -2.305044 H -4.967672 0.322722 -3.566108 NMA-30water-NPT-pos-1_03572 FINAL SINGLE POINT ENERGY -248.233288338611 Magnitude (Debye) : 3.70898 C -2.477703 -1.739087 -1.257274 H -1.614435 -1.168576 -1.059233 H -2.103788 -2.585332 -1.759890 H -2.995491 -1.805355 -0.335809 C -3.342353 -1.016391 -2.250571 O -2.955420 -0.855259 -3.376756 N -4.580664 -0.624146 -1.819774 H -4.887313 -0.892198 -0.909120 C -5.543098 -0.164912 -2.787290 H -6.048311 -1.043194 -3.163425 H -6.270241 0.515784 -2.299803 H -4.962464 0.327123 -3.569946 NMA-30water-NPT-pos-1_03573 FINAL SINGLE POINT ENERGY -248.233584084632 Magnitude (Debye) : 3.75172 C -2.468402 -1.737609 -1.250306 H -1.599840 -1.162991 -1.064170 H -2.108542 -2.585917 -1.739549 H -2.964474 -1.815613 -0.321437 C -3.344264 -1.019155 -2.241442 O -2.957379 -0.859093 -3.370787 N -4.575702 -0.622476 -1.815504 H -4.907931 -0.912554 -0.903556 C -5.538659 -0.167396 -2.782210 H -6.023788 -1.049003 -3.155023 H -6.251791 0.528648 -2.298310 H -4.962300 0.332442 -3.573942 NMA-30water-NPT-pos-1_03574 FINAL SINGLE POINT ENERGY -248.235358402743 Magnitude (Debye) : 3.82361 C -2.459776 -1.734679 -1.243634 H -1.576019 -1.149183 -1.068453 H -2.110782 -2.599819 -1.721045 H -2.937965 -1.833610 -0.299600 C -3.347327 -1.022222 -2.230296 O -2.959220 -0.862541 -3.366428 N -4.569907 -0.621179 -1.811103 H -4.928768 -0.931176 -0.898694 C -5.534292 -0.169200 -2.777015 H -6.005667 -1.057046 -3.151325 H -6.230325 0.537733 -2.300411 H -4.967675 0.337228 -3.576292 NMA-30water-NPT-pos-1_03575 FINAL SINGLE POINT ENERGY -248.237035352826 Magnitude (Debye) : 3.91037 C -2.451521 -1.730281 -1.237061 H -1.548064 -1.130844 -1.073135 H -2.110697 -2.624843 -1.704235 H -2.914930 -1.857632 -0.272638 C -3.351172 -1.025598 -2.217527 O -2.960998 -0.865647 -3.363370 N -4.563588 -0.620318 -1.806120 H -4.947135 -0.946355 -0.899130 C -5.529785 -0.170316 -2.771884 H -5.994760 -1.067001 -3.152125 H -6.207992 0.543260 -2.305035 H -4.978183 0.340525 -3.576156 NMA-30water-NPT-pos-1_03576 FINAL SINGLE POINT ENERGY -248.236893632689 Magnitude (Debye) : 3.99983 C -2.443237 -1.724733 -1.230360 H -1.522064 -1.112489 -1.079168 H -2.109758 -2.654647 -1.687201 H -2.893258 -1.885270 -0.245118 C -3.355355 -1.029292 -2.203704 O -2.962823 -0.868469 -3.361221 N -4.557100 -0.619903 -1.800304 H -4.961155 -0.957051 -0.906938 C -5.525039 -0.171006 -2.767025 H -5.990579 -1.076808 -3.156216 H -6.187702 0.546379 -2.310404 H -4.992516 0.342016 -3.573851 NMA-30water-NPT-pos-1_03577 FINAL SINGLE POINT ENERGY -248.234932479488 Magnitude (Debye) : 4.08270 C -2.434614 -1.718559 -1.223328 H -1.502914 -1.097882 -1.087037 H -2.109635 -2.681723 -1.667921 H -2.870892 -1.913706 -0.221899 C -3.359387 -1.033315 -2.189486 O -2.964837 -0.871071 -3.359561 N -4.550793 -0.619870 -1.793638 H -4.970183 -0.963209 -0.921239 C -5.520066 -0.171686 -2.762623 H -5.991821 -1.083585 -3.161782 H -6.172468 0.548670 -2.314485 H -5.008649 0.342018 -3.570724 NMA-30water-NPT-pos-1_03578 FINAL SINGLE POINT ENERGY -248.232399691730 Magnitude (Debye) : 4.15382 C -2.425505 -1.712302 -1.215824 H -1.493311 -1.089277 -1.096713 H -2.111431 -2.699992 -1.645448 H -2.846560 -1.940097 -0.206532 C -3.362777 -1.037677 -2.175545 O -2.967193 -0.873515 -3.357981 N -4.544966 -0.620082 -1.786323 H -4.974966 -0.965844 -0.938406 C -5.514974 -0.172747 -2.758772 H -5.996945 -1.084790 -3.166934 H -6.164487 0.551303 -2.315624 H -5.024225 0.341313 -3.568719 NMA-30water-NPT-pos-1_03579 FINAL SINGLE POINT ENERGY -248.230434785954 Magnitude (Debye) : 4.21132 C -2.415950 -1.706408 -1.207800 H -1.493457 -1.087185 -1.107752 H -2.115427 -2.706054 -1.620233 H -2.820036 -1.961958 -0.200427 C -3.365071 -1.042382 -2.162500 O -2.970028 -0.875859 -3.356110 N -4.539825 -0.620341 -1.778712 H -4.977483 -0.966870 -0.952871 C -5.509956 -0.174388 -2.755451 H -6.004607 -1.079045 -3.170156 H -6.164338 0.554269 -2.313132 H -5.037091 0.340779 -3.569626 NMA-30water-NPT-pos-1_03580 FINAL SINGLE POINT ENERGY -248.229216545600 Magnitude (Debye) : 4.25538 C -2.406168 -1.701177 -1.199327 H -1.501013 -1.090321 -1.119425 H -2.121094 -2.699563 -1.594005 H -2.792120 -1.977451 -0.202557 C -3.365903 -1.047415 -2.150873 O -2.973441 -0.878155 -3.353633 N -4.535497 -0.620449 -1.771191 H -4.980157 -0.968432 -0.958942 C -5.505239 -0.176539 -2.752559 H -6.013901 -1.066501 -3.170562 H -6.170795 0.556221 -2.307456 H -5.045840 0.340933 -3.574249 NMA-30water-NPT-pos-1_03581 FINAL SINGLE POINT ENERGY -248.227990946975 Magnitude (Debye) : 4.28410 C -2.396541 -1.696728 -1.190588 H -1.511290 -1.095713 -1.130857 H -2.127166 -2.683261 -1.569524 H -2.764500 -1.985588 -0.209512 C -3.365044 -1.052733 -2.141043 O -2.977483 -0.880446 -3.350305 N -4.532085 -0.620290 -1.763990 H -4.984416 -0.971778 -0.953483 C -5.501014 -0.178892 -2.749976 H -6.024464 -1.048825 -3.168014 H -6.181363 0.555114 -2.299848 H -5.050080 0.341623 -3.581898 NMA-30water-NPT-pos-1_03582 FINAL SINGLE POINT ENERGY -248.226175347435 Magnitude (Debye) : 4.29135 C -2.387548 -1.692977 -1.181852 H -1.518139 -1.099274 -1.141215 H -2.131792 -2.662658 -1.550221 H -2.739463 -1.986286 -0.215981 C -3.362423 -1.058258 -2.133223 O -2.982142 -0.882769 -3.345955 N -4.529722 -0.619902 -1.757059 H -4.989585 -0.976422 -0.937670 C -5.497380 -0.181011 -2.747594 H -6.036438 -1.028888 -3.163072 H -6.193150 0.549146 -2.291788 H -5.050305 0.342078 -3.590556 NMA-30water-NPT-pos-1_03583 FINAL SINGLE POINT ENERGY -248.224818923830 Magnitude (Debye) : 4.26971 C -2.379604 -1.689631 -1.173410 H -1.516076 -1.097255 -1.149912 H -2.132916 -2.644784 -1.539530 H -2.719341 -1.980170 -0.216048 C -3.358152 -1.063873 -2.127444 O -2.987350 -0.885149 -3.340504 N -4.528532 -0.619450 -1.750140 H -4.993303 -0.980485 -0.916081 C -5.494338 -0.182473 -2.745324 H -6.050248 -1.010129 -3.156766 H -6.203658 0.537483 -2.284480 H -5.047497 0.341286 -3.597626 NMA-30water-NPT-pos-1_03584 FINAL SINGLE POINT ENERGY -248.225951569241 Magnitude (Debye) : 4.21514 C -2.372854 -1.686304 -1.165486 H -1.503070 -1.088218 -1.156679 H -2.128997 -2.635469 -1.539731 H -2.705676 -1.968042 -0.205425 C -3.352506 -1.069433 -2.123573 O -2.993008 -0.887602 -3.333977 N -4.528561 -0.619153 -1.742952 H -4.992984 -0.981809 -0.894115 C -5.491843 -0.183010 -2.743103 H -6.066146 -0.995637 -3.150186 H -6.211301 0.520574 -2.278544 H -5.042710 0.338426 -3.600796 NMA-30water-NPT-pos-1_03585 FINAL SINGLE POINT ENERGY -248.229448907997 Magnitude (Debye) : 4.13009 C -2.367087 -1.682745 -1.158176 H -1.481714 -1.073934 -1.161432 H -2.119784 -2.636174 -1.550684 H -2.698483 -1.950324 -0.183698 C -3.345892 -1.074773 -2.121323 O -2.998997 -0.890136 -3.326512 N -4.529716 -0.619212 -1.735337 H -4.987021 -0.978875 -0.875874 C -5.489866 -0.182602 -2.740891 H -6.083658 -0.987236 -3.144026 H -6.215647 0.500131 -2.273904 H -5.036771 0.333184 -3.598688 NMA-30water-NPT-pos-1_03586 FINAL SINGLE POINT ENERGY -248.232831041936 Magnitude (Debye) : 4.02247 C -2.361859 -1.679003 -1.151452 H -1.457587 -1.058266 -1.164101 H -2.106509 -2.643230 -1.569504 H -2.696223 -1.927008 -0.154759 C -3.338797 -1.079730 -2.120287 O -3.005196 -0.892747 -3.318353 N -4.531779 -0.619768 -1.727317 H -4.975270 -0.971211 -0.863163 C -5.488433 -0.181507 -2.738667 H -6.101274 -0.985061 -3.138347 H -6.217405 0.478856 -2.269837 H -5.030100 0.325887 -3.591172 NMA-30water-NPT-pos-1_03587 FINAL SINGLE POINT ENERGY -248.234169001565 Magnitude (Debye) : 3.90344 C -2.356709 -1.675324 -1.145226 H -1.436528 -1.045236 -1.164609 H -2.091259 -2.650319 -1.591627 H -2.696548 -1.898156 -0.124960 C -3.331723 -1.084157 -2.119960 O -3.011480 -0.895421 -3.309826 N -4.534420 -0.620885 -1.719100 H -4.959049 -0.959458 -0.855210 C -5.487612 -0.180185 -2.736389 H -6.116680 -0.987848 -3.132710 H -6.218121 0.459920 -2.265207 H -5.022645 0.317487 -3.579378 NMA-30water-NPT-pos-1_03588 FINAL SINGLE POINT ENERGY -248.233702667926 Magnitude (Debye) : 3.78600 C -2.351302 -1.671954 -1.139418 H -1.422803 -1.037693 -1.162952 H -2.076153 -2.651654 -1.612349 H -2.697193 -1.864399 -0.100561 C -3.325136 -1.087932 -2.119784 O -3.017719 -0.898131 -3.301307 N -4.537245 -0.622544 -1.711049 H -4.940839 -0.945193 -0.848849 C -5.487495 -0.179170 -2.733953 H -6.127404 -0.993675 -3.126531 H -6.219529 0.446217 -2.258912 H -5.013957 0.309378 -3.565390 NMA-30water-NPT-pos-1_03589 FINAL SINGLE POINT ENERGY -248.233067667241 Magnitude (Debye) : 3.68350 C -2.345480 -1.669022 -1.134006 H -1.418382 -1.036796 -1.159265 H -2.062817 -2.643780 -1.627883 H -2.696556 -1.827089 -0.085975 C -3.319443 -1.090963 -2.119191 O -3.023784 -0.900848 -3.293192 N -4.539853 -0.624674 -1.703601 H -4.923637 -0.930438 -0.839506 C -5.488188 -0.178913 -2.731173 H -6.131503 -1.000688 -3.119415 H -6.222730 0.439580 -2.250439 H -5.003466 0.303030 -3.551604 NMA-30water-NPT-pos-1_03590 FINAL SINGLE POINT ENERGY -248.233457752817 Magnitude (Debye) : 3.60734 C -2.339276 -1.666519 -1.129036 H -1.422787 -1.041895 -1.153848 H -2.052171 -2.626086 -1.635841 H -2.693939 -1.788182 -0.082986 C -3.314977 -1.093182 -2.117657 O -3.029549 -0.903541 -3.285858 N -4.541929 -0.627210 -1.697111 H -4.909856 -0.916786 -0.823352 C -5.489789 -0.179663 -2.727815 H -6.128016 -1.007578 -3.111340 H -6.227580 0.440277 -2.240243 H -4.990924 0.299505 -3.539835 NMA-30water-NPT-pos-1_03591 FINAL SINGLE POINT ENERGY -248.234246019539 Magnitude (Debye) : 3.56411 C -2.332905 -1.664319 -1.124620 H -1.433138 -1.050573 -1.147162 H -2.044357 -2.600803 -1.635418 H -2.689610 -1.749974 -0.090539 C -3.311990 -1.094537 -2.114752 O -3.034896 -0.906183 -3.279623 N -4.543305 -0.630152 -1.691661 H -4.900268 -0.904566 -0.799832 C -5.492331 -0.181417 -2.723659 H -6.117143 -1.013830 -3.102702 H -6.232724 0.447095 -2.229689 H -4.976819 0.299045 -3.530562 NMA-30water-NPT-pos-1_03592 FINAL SINGLE POINT ENERGY -248.233733128631 Magnitude (Debye) : 3.55558 C -2.326735 -1.662191 -1.120913 H -1.444543 -1.058923 -1.139796 H -2.038706 -2.572818 -1.627486 H -2.684772 -1.714797 -0.104890 C -3.310647 -1.094989 -2.110183 O -3.039720 -0.908754 -3.274709 N -4.543965 -0.633572 -1.687018 H -4.893903 -0.892822 -0.772379 C -5.495722 -0.183953 -2.718556 H -6.100198 -1.019806 -3.094285 H -6.236227 0.457886 -2.220566 H -4.962488 0.300997 -3.522799 NMA-30water-NPT-pos-1_03593 FINAL SINGLE POINT ENERGY -248.231638041260 Magnitude (Debye) : 3.57987 C -2.321210 -1.659806 -1.118079 H -1.451309 -1.062440 -1.132414 H -2.033824 -2.549054 -1.614454 H -2.681345 -1.684672 -0.120284 C -3.311023 -1.094504 -2.103851 O -3.043951 -0.911250 -3.271228 N -4.543992 -0.637563 -1.682772 H -4.888975 -0.880124 -0.746513 C -5.499737 -0.186914 -2.712442 H -6.079381 -1.026624 -3.087146 H -6.236392 0.470257 -2.214498 H -4.949797 0.304125 -3.514689 NMA-30water-NPT-pos-1_03594 FINAL SINGLE POINT ENERGY -248.230166468320 Magnitude (Debye) : 3.63287 C -2.316683 -1.656759 -1.116248 H -1.449245 -1.057722 -1.125658 H -2.028002 -2.536765 -1.599459 H -2.681367 -1.661028 -0.130566 C -3.313104 -1.093059 -2.095865 O -3.047574 -0.913684 -3.269171 N -4.543508 -0.642181 -1.678537 H -4.883919 -0.865408 -0.727187 C -5.504062 -0.189929 -2.705330 H -6.057299 -1.035741 -3.082385 H -6.232356 0.482125 -2.212481 H -4.940583 0.307099 -3.504388 NMA-30water-NPT-pos-1_03595 FINAL SINGLE POINT ENERGY -248.231294878768 Magnitude (Debye) : 3.70836 C -2.313232 -1.652677 -1.115453 H -1.437975 -1.044233 -1.120054 H -2.020114 -2.540453 -1.584719 H -2.686028 -1.644605 -0.131649 C -3.316770 -1.090657 -2.086542 O -3.050632 -0.916083 -3.268414 N -4.542641 -0.647418 -1.674074 H -4.877930 -0.848352 -0.717057 C -5.508371 -0.192739 -2.697293 H -6.036299 -1.048205 -3.080786 H -6.224381 0.492075 -2.214637 H -4.936117 0.308917 -3.490795 NMA-30water-NPT-pos-1_03596 FINAL SINGLE POINT ENERGY -248.233800172429 Magnitude (Debye) : 3.79861 C -2.310625 -1.647401 -1.115601 H -1.421181 -1.024593 -1.115985 H -2.010513 -2.559141 -1.570105 H -2.694849 -1.635595 -0.123475 C -3.321789 -1.087331 -2.076366 O -3.053213 -0.918482 -3.268732 N -4.541512 -0.653198 -1.669330 H -4.871102 -0.829380 -0.715821 C -5.512376 -0.195298 -2.688459 H -6.017877 -1.063864 -3.082446 H -6.213876 0.499560 -2.220154 H -4.936749 0.309141 -3.473923 NMA-30water-NPT-pos-1_03597 FINAL SINGLE POINT ENERGY -248.234758853989 Magnitude (Debye) : 3.89652 C -2.308481 -1.641065 -1.116455 H -1.404524 -1.003129 -1.113698 H -2.001017 -2.586679 -1.553508 H -2.705741 -1.633779 -0.109791 C -3.327813 -1.083154 -2.065928 O -3.055431 -0.920914 -3.269815 N -4.540225 -0.659380 -1.664438 H -4.864357 -0.809486 -0.720234 C -5.515851 -0.197803 -2.678995 H -6.002500 -1.081059 -3.086626 H -6.203194 0.504890 -2.227409 H -4.941785 0.307967 -3.454962 NMA-30water-NPT-pos-1_03598 FINAL SINGLE POINT ENERGY -248.233042784193 Magnitude (Debye) : 3.99765 C -2.306460 -1.633996 -1.117672 H -1.393216 -0.984048 -1.113324 H -1.993980 -2.614831 -1.532589 H -2.715895 -1.638535 -0.096018 C -3.334397 -1.078241 -2.055861 O -3.057406 -0.923403 -3.271307 N -4.538885 -0.665783 -1.659660 H -4.859195 -0.789921 -0.724852 C -5.518645 -0.200633 -2.669074 H -5.989927 -1.097107 -3.091966 H -6.195149 0.508956 -2.234318 H -4.949629 0.306137 -3.436039 NMA-30water-NPT-pos-1_03599 FINAL SINGLE POINT ENERGY -248.230292530489 Magnitude (Debye) : 4.09991 C -2.304388 -1.626571 -1.118879 H -1.390603 -0.970300 -1.114867 H -1.991332 -2.636338 -1.506139 H -2.722774 -1.648804 -0.086988 C -3.341042 -1.072746 -2.046778 O -3.059256 -0.925963 -3.272859 N -4.537637 -0.672222 -1.655261 H -4.857087 -0.771771 -0.723986 C -5.520687 -0.204191 -2.658849 H -5.979722 -1.109235 -3.096916 H -6.192252 0.512614 -2.238885 H -4.958214 0.304683 -3.419670 NMA-30water-NPT-pos-1_03600 FINAL SINGLE POINT ENERGY -248.228601498332 Magnitude (Debye) : 4.20027 C -2.302273 -1.619130 -1.119754 H -1.397662 -0.963116 -1.118214 H -1.994100 -2.646511 -1.474471 H -2.724726 -1.663136 -0.085635 C -3.347237 -1.066855 -2.039218 O -3.061077 -0.928595 -3.274161 N -4.536712 -0.678541 -1.651315 H -4.858559 -0.755592 -0.714617 C -5.521985 -0.208734 -2.648438 H -5.971645 -1.115457 -3.100173 H -6.195842 0.515929 -2.239792 H -4.965668 0.304503 -3.407915 NMA-30water-NPT-pos-1_03601 FINAL SINGLE POINT ENERGY -248.228200632232 Magnitude (Debye) : 4.29148 C -2.300299 -1.611935 -1.120078 H -1.412895 -0.961871 -1.123139 H -2.002273 -2.643774 -1.439277 H -2.721238 -1.679794 -0.092496 C -3.352510 -1.060768 -2.033591 O -3.062935 -0.931289 -3.274966 N -4.536432 -0.684627 -1.647590 H -4.862630 -0.741427 -0.698195 C -5.522605 -0.214252 -2.637937 H -5.965819 -1.115098 -3.100969 H -6.205591 0.517761 -2.236702 H -4.970978 0.305906 -3.401546 NMA-30water-NPT-pos-1_03602 FINAL SINGLE POINT ENERGY -248.227660747980 Magnitude (Debye) : 4.36291 C -2.298815 -1.605149 -1.119762 H -1.432445 -0.964128 -1.129349 H -2.014792 -2.629833 -1.403385 H -2.712997 -1.696916 -0.105660 C -3.356475 -1.054687 -2.030162 O -3.064868 -0.934025 -3.275114 N -4.537149 -0.690397 -1.643649 H -4.867241 -0.729153 -0.679516 C -5.522633 -0.220457 -2.627455 H -5.962760 -1.108954 -3.099213 H -6.219713 0.516056 -2.230123 H -4.974287 0.308388 -3.399674 NMA-30water-NPT-pos-1_03603 FINAL SINGLE POINT ENERGY -248.226001298970 Magnitude (Debye) : 4.40316 C -2.298291 -1.598798 -1.118852 H -1.450699 -0.966050 -1.136546 H -2.029660 -2.609621 -1.370451 H -2.701797 -1.712673 -0.121022 C -3.358890 -1.048792 -2.029037 O -3.066904 -0.936778 -3.274541 N -4.539146 -0.695795 -1.639066 H -4.870261 -0.718763 -0.663872 C -5.522164 -0.226879 -2.617125 H -5.963291 -1.099130 -3.095484 H -6.235709 0.508649 -2.220968 H -4.976655 0.310839 -3.400120 NMA-30water-NPT-pos-1_03604 FINAL SINGLE POINT ENERGY -248.224278741144 Magnitude (Debye) : 4.40397 C -2.299193 -1.592717 -1.117504 H -1.461920 -0.963622 -1.144485 H -2.044238 -2.590542 -1.344453 H -2.690166 -1.725440 -0.133073 C -3.359686 -1.043232 -2.030163 O -3.069064 -0.939521 -3.273274 N -4.542556 -0.700799 -1.633589 H -4.870274 -0.710416 -0.654804 C -5.521297 -0.233014 -2.607096 H -5.968328 -1.088534 -3.090831 H -6.251188 0.494074 -2.210103 H -4.979468 0.312012 -3.400245 NMA-30water-NPT-pos-1_03605 FINAL SINGLE POINT ENERGY -248.224787976458 Magnitude (Debye) : 4.36263 C -2.301773 -1.586575 -1.115917 H -1.462807 -0.954639 -1.152957 H -2.055972 -2.580088 -1.328833 H -2.680592 -1.733877 -0.136578 C -3.358966 -1.038113 -2.033330 O -3.071365 -0.942228 -3.271412 N -4.547320 -0.705427 -1.627220 H -4.866897 -0.704343 -0.653078 C -5.520151 -0.238479 -2.597507 H -5.978493 -1.080024 -3.086352 H -6.264460 0.472050 -2.198036 H -4.983870 0.310996 -3.397787 NMA-30water-NPT-pos-1_03606 FINAL SINGLE POINT ENERGY -248.228159862060 Magnitude (Debye) : 4.28427 C -2.305906 -1.580071 -1.114231 H -1.454293 -0.940149 -1.161670 H -2.063406 -2.581991 -1.325453 H -2.674522 -1.736893 -0.128844 C -3.356971 -1.033498 -2.038181 O -3.073804 -0.944866 -3.269108 N -4.553174 -0.709734 -1.620209 H -4.860781 -0.700730 -0.656472 C -5.518872 -0.243124 -2.588486 H -5.993638 -1.075465 -3.082673 H -6.274852 0.443601 -2.184782 H -4.990399 0.307517 -3.391429 NMA-30water-NPT-pos-1_03607 FINAL SINGLE POINT ENERGY -248.232095736528 Magnitude (Debye) : 4.18206 C -2.311145 -1.573183 -1.112450 H -1.440818 -0.923898 -1.170180 H -2.066802 -2.593794 -1.334027 H -2.671799 -1.733585 -0.111196 C -3.354038 -1.029410 -2.044233 O -3.076358 -0.947396 -3.266550 N -4.559692 -0.713802 -1.613010 H -4.853401 -0.699633 -0.660261 C -5.517649 -0.247075 -2.580142 H -6.012560 -1.075171 -3.079620 H -6.282761 0.410895 -2.169875 H -4.998867 0.302050 -3.381058 NMA-30water-NPT-pos-1_03608 FINAL SINGLE POINT ENERGY -248.234267296629 Magnitude (Debye) : 4.07359 C -2.316936 -1.566194 -1.110460 H -1.427889 -0.910366 -1.177963 H -2.067741 -2.608482 -1.352450 H -2.671024 -1.723361 -0.088357 C -3.350565 -1.025849 -2.050906 O -3.078984 -0.949777 -3.263966 N -4.566381 -0.717735 -1.606165 H -4.846510 -0.700956 -0.658811 C -5.516733 -0.250689 -2.572551 H -6.033128 -1.078094 -3.076336 H -6.289448 0.376814 -2.152536 H -5.008430 0.295791 -3.367777 NMA-30water-NPT-pos-1_03609 FINAL SINGLE POINT ENERGY -248.234734359058 Magnitude (Debye) : 3.97569 C -2.322795 -1.559495 -1.108117 H -1.420002 -0.903084 -1.184549 H -2.068191 -2.618322 -1.377643 H -2.670456 -1.706170 -0.066295 C -3.346976 -1.022801 -2.057572 O -3.081628 -0.951970 -3.261626 N -4.572782 -0.721643 -1.600085 H -4.841280 -0.704509 -0.648438 C -5.516424 -0.254417 -2.565725 H -6.052789 -1.082554 -3.071734 H -6.296476 0.344313 -2.132005 H -5.017828 0.290464 -3.353600 NMA-30water-NPT-pos-1_03610 FINAL SINGLE POINT ENERGY -248.234796771383 Magnitude (Debye) : 3.89818 C -2.328381 -1.553407 -1.105346 H -1.419653 -0.903856 -1.189625 H -2.069816 -2.617604 -1.406320 H -2.668755 -1.682635 -0.050149 C -3.343688 -1.020237 -2.063589 O -3.084217 -0.953940 -3.259813 N -4.578545 -0.725626 -1.594863 H -4.837656 -0.710092 -0.629894 C -5.517048 -0.258658 -2.559582 H -6.069157 -1.087002 -3.064971 H -6.304894 0.315699 -2.107986 H -5.025793 0.287906 -3.340783 NMA-30water-NPT-pos-1_03611 FINAL SINGLE POINT ENERGY -248.235306316473 Magnitude (Debye) : 3.84367 C -2.333519 -1.548112 -1.102185 H -1.427041 -0.912580 -1.193100 H -2.073675 -2.603655 -1.435492 H -2.665344 -1.654026 -0.043018 C -3.341083 -1.018116 -2.068369 O -3.086678 -0.955657 -3.258797 N -4.583432 -0.729771 -1.590290 H -4.834561 -0.717521 -0.608065 C -5.518919 -0.263630 -2.553970 H -6.080476 -1.090509 -3.055748 H -6.314597 0.292161 -2.081028 H -5.031585 0.289478 -3.330913 NMA-30water-NPT-pos-1_03612 FINAL SINGLE POINT ENERGY -248.236078333580 Magnitude (Debye) : 3.81227 C -2.338205 -1.543656 -1.098800 H -1.440064 -0.927297 -1.195160 H -2.080160 -2.576985 -1.462783 H -2.660503 -1.622113 -0.045454 C -3.339490 -1.016384 -2.071443 O -3.088951 -0.957105 -3.258792 N -4.587278 -0.734150 -1.586052 H -4.830729 -0.726582 -0.589160 C -5.522287 -0.269320 -2.548720 H -6.085896 -1.092972 -3.044421 H -6.324285 0.273778 -2.052583 H -5.035421 0.295513 -3.324155 NMA-30water-NPT-pos-1_03613 FINAL SINGLE POINT ENERGY -248.236217727759 Magnitude (Debye) : 3.80377 C -2.342601 -1.539953 -1.095460 H -1.454572 -0.944463 -1.196294 H -2.088995 -2.541203 -1.486711 H -2.655321 -1.588964 -0.055358 C -3.339175 -1.014971 -2.072533 O -3.091009 -0.958281 -3.259926 N -4.589970 -0.738817 -1.581920 H -4.825363 -0.737002 -0.577950 C -5.527281 -0.275506 -2.543688 H -6.085561 -1.095134 -3.031976 H -6.332056 0.259912 -2.024675 H -5.038497 0.305160 -3.319145 NMA-30water-NPT-pos-1_03614 FINAL SINGLE POINT ENERGY -248.235094332784 Magnitude (Debye) : 3.81881 C -2.346980 -1.536776 -1.092503 H -1.465260 -0.959664 -1.197234 H -2.099274 -2.502696 -1.506928 H -2.651513 -1.556670 -0.068311 C -3.340319 -1.013798 -2.071590 O -3.092872 -0.959196 -3.262207 N -4.591432 -0.743801 -1.577859 H -4.818391 -0.748479 -0.576304 C -5.533882 -0.281841 -2.538758 H -6.080539 -1.098442 -3.019895 H -6.336210 0.249677 -1.999369 H -5.042567 0.316710 -3.313630 NMA-30water-NPT-pos-1_03615 FINAL SINGLE POINT ENERGY -248.233306131486 Magnitude (Debye) : 3.85840 C -2.351593 -1.533739 -1.090255 H -1.467567 -0.969018 -1.198719 H -2.109619 -2.469602 -1.524200 H -2.650982 -1.527053 -0.078686 C -3.342990 -1.012782 -2.068802 O -3.094595 -0.959865 -3.265508 N -4.591627 -0.749095 -1.574042 H -4.810448 -0.760747 -0.582787 C -5.541913 -0.287961 -2.533815 H -6.072519 -1.104702 -3.009877 H -6.335863 0.242275 -1.978284 H -5.049322 0.328202 -3.305399 NMA-30water-NPT-pos-1_03616 FINAL SINGLE POINT ENERGY -248.232251367931 Magnitude (Debye) : 3.92283 C -2.356484 -1.530362 -1.088939 H -1.460025 -0.970821 -1.201154 H -2.118660 -2.449463 -1.539701 H -2.655111 -1.501478 -0.081778 C -3.347129 -1.011843 -2.064568 O -3.096262 -0.960309 -3.269576 N -4.590554 -0.754651 -1.570819 H -4.802726 -0.773643 -0.593000 C -5.551091 -0.293595 -2.528741 H -6.063300 -1.115445 -3.003406 H -6.331254 0.237168 -1.962259 H -5.059901 0.337978 -3.293037 NMA-30water-NPT-pos-1_03617 FINAL SINGLE POINT ENERGY -248.232419350567 Magnitude (Debye) : 4.01094 C -2.361416 -1.526263 -1.088619 H -1.445218 -0.966199 -1.204415 H -2.125742 -2.446040 -1.553608 H -2.664054 -1.480908 -0.076122 C -3.352549 -1.010920 -2.059442 O -3.097973 -0.960546 -3.274073 N -4.588281 -0.760386 -1.568612 H -4.796649 -0.787147 -0.600951 C -5.561091 -0.298659 -2.523444 H -6.054217 -1.131154 -3.001246 H -6.323790 0.234151 -1.951198 H -5.074615 0.345073 -3.276324 NMA-30water-NPT-pos-1_03618 FINAL SINGLE POINT ENERGY -248.232686307062 Magnitude (Debye) : 4.11833 C -2.365964 -1.521354 -1.089217 H -1.428407 -0.958187 -1.207986 H -2.131339 -2.457624 -1.564122 H -2.676565 -1.466086 -0.064223 C -3.358952 -1.009983 -2.054059 O -3.099828 -0.960588 -3.278625 N -4.584980 -0.766187 -1.567724 H -4.793314 -0.801341 -0.601755 C -5.571609 -0.303304 -2.517881 H -6.045814 -1.150749 -3.003110 H -6.315834 0.233311 -1.944102 H -5.092891 0.349402 -3.256308 NMA-30water-NPT-pos-1_03619 FINAL SINGLE POINT ENERGY -248.231694777104 Magnitude (Debye) : 4.23576 C -2.369693 -1.515843 -1.090563 H -1.415141 -0.950180 -1.211267 H -2.136704 -2.478424 -1.568084 H -2.690526 -1.457560 -0.051069 C -3.365943 -1.009035 -2.049062 O -3.101913 -0.960446 -3.282872 N -4.580962 -0.771933 -1.568130 H -4.792895 -0.816265 -0.594494 C -5.582385 -0.307880 -2.512050 H -6.037956 -1.171746 -3.007737 H -6.310224 0.234853 -1.939342 H -5.113370 0.351756 -3.235107 NMA-30water-NPT-pos-1_03620 FINAL SINGLE POINT ENERGY -248.229499107688 Magnitude (Debye) : 4.35004 C -2.372299 -1.510093 -1.092446 H -1.409503 -0.944798 -1.213808 H -2.143159 -2.501514 -1.562505 H -2.703735 -1.455532 -0.041801 C -3.373058 -1.008113 -2.045038 O -3.104293 -0.960126 -3.286500 N -4.576674 -0.777508 -1.569452 H -4.794529 -0.831773 -0.582721 C -5.593214 -0.312817 -2.505959 H -6.030285 -1.191051 -3.013336 H -6.309521 0.238739 -1.935195 H -5.134220 0.353534 -3.215419 NMA-30water-NPT-pos-1_03621 FINAL SINGLE POINT ENERGY -248.227506133917 Magnitude (Debye) : 4.44764 C -2.373667 -1.504495 -1.094663 H -1.413308 -0.943374 -1.215417 H -2.151598 -2.521042 -1.545683 H -2.714498 -1.459712 -0.040041 C -3.379800 -1.007282 -2.042481 O -3.107013 -0.959634 -3.289272 N -4.572645 -0.782809 -1.571135 H -4.796808 -0.847536 -0.572090 C -5.603952 -0.318456 -2.499593 H -6.022663 -1.205912 -3.018160 H -6.315200 0.244260 -1.930501 H -5.153662 0.356171 -3.199749 NMA-30water-NPT-pos-1_03622 FINAL SINGLE POINT ENERGY -248.227020099252 Magnitude (Debye) : 4.51786 C -2.373895 -1.499412 -1.097053 H -1.425845 -0.945794 -1.216188 H -2.162314 -2.533235 -1.517546 H -2.721923 -1.469271 -0.047140 C -3.385693 -1.006620 -2.041760 O -3.110104 -0.958976 -3.291046 N -4.569414 -0.787745 -1.572672 H -4.798424 -0.863157 -0.567447 C -5.614508 -0.324917 -2.492926 H -6.015408 -1.214641 -3.020955 H -6.327204 0.249820 -1.925077 H -5.170571 0.360409 -3.189541 NMA-30water-NPT-pos-1_03623 FINAL SINGLE POINT ENERGY -248.227942431465 Magnitude (Debye) : 4.55378 C -2.373284 -1.495156 -1.099519 H -1.443886 -0.950510 -1.216494 H -2.174994 -2.536743 -1.479601 H -2.726026 -1.482883 -0.061989 C -3.390342 -1.006219 -2.043103 O -3.113589 -0.958158 -3.291778 N -4.567454 -0.792239 -1.573743 H -4.798594 -0.878319 -0.571123 C -5.624815 -0.332040 -2.485951 H -6.009336 -1.216990 -3.021236 H -6.344122 0.253167 -1.919629 H -5.184833 0.365791 -3.184659 NMA-30water-NPT-pos-1_03624 FINAL SINGLE POINT ENERGY -248.229023606966 Magnitude (Debye) : 4.55218 C -2.372301 -1.491948 -1.102039 H -1.462133 -0.954796 -1.216925 H -2.188749 -2.532781 -1.434708 H -2.727711 -1.498812 -0.081186 C -3.393475 -1.006167 -2.046584 O -3.117477 -0.957187 -3.291515 N -4.567101 -0.796221 -1.574272 H -4.797226 -0.892906 -0.582391 C -5.634793 -0.339437 -2.478700 H -6.005650 -1.214191 -3.019370 H -6.363848 0.251972 -1.915238 H -5.197232 0.370769 -3.183551 NMA-30water-NPT-pos-1_03625 FINAL SINGLE POINT ENERGY -248.229396690787 Magnitude (Debye) : 4.51376 C -2.371463 -1.489852 -1.104652 H -1.474591 -0.955539 -1.218127 H -2.202188 -2.525077 -1.386738 H -2.728580 -1.515036 -0.099682 C -3.394983 -1.006541 -2.052102 O -3.121758 -0.956060 -3.290386 N -4.568507 -0.799638 -1.574427 H -4.794923 -0.907069 -0.597615 C -5.644336 -0.346626 -2.471231 H -6.005735 -1.208685 -3.016460 H -6.384337 0.244464 -1.912781 H -5.208970 0.373370 -3.183972 NMA-30water-NPT-pos-1_03626 FINAL SINGLE POINT ENERGY -248.229608356573 Magnitude (Debye) : 4.44394 C -2.371156 -1.488698 -1.107412 H -1.477045 -0.950682 -1.220495 H -2.213601 -2.519196 -1.339959 H -2.730439 -1.529385 -0.112178 C -3.394936 -1.007401 -2.059386 O -3.126398 -0.954771 -3.288598 N -4.571633 -0.802450 -1.574557 H -4.792792 -0.921239 -0.611177 C -5.653330 -0.353171 -2.463620 H -6.010852 -1.203458 -3.013973 H -6.404166 0.229848 -1.912522 H -5.221168 0.371958 -3.183799 NMA-30water-NPT-pos-1_03627 FINAL SINGLE POINT ENERGY -248.230834129523 Magnitude (Debye) : 4.35218 C -2.371475 -1.488117 -1.110319 H -1.469322 -0.940601 -1.223904 H -2.221332 -2.520630 -1.298148 H -2.734533 -1.539690 -0.115199 C -3.393567 -1.008785 -2.067992 O -3.131335 -0.953309 -3.286440 N -4.576289 -0.804646 -1.575044 H -4.791950 -0.935962 -0.617604 C -5.661683 -0.358828 -2.455982 H -6.021737 -1.201053 -3.013116 H -6.422833 0.208453 -1.913943 H -5.234525 0.365777 -3.181607 NMA-30water-NPT-pos-1_03628 FINAL SINGLE POINT ENERGY -248.232988187701 Magnitude (Debye) : 4.24931 C -2.372229 -1.487763 -1.113243 H -1.455253 -0.928108 -1.227729 H -2.224305 -2.531975 -1.263786 H -2.740907 -1.543958 -0.108735 C -3.391239 -1.010713 -2.077313 O -3.136476 -0.951654 -3.284271 N -4.582203 -0.806270 -1.576080 H -4.792866 -0.951516 -0.614475 C -5.669354 -0.363622 -2.448482 H -6.038229 -1.202635 -3.014203 H -6.440791 0.181636 -1.915793 H -5.249184 0.355160 -3.176933 NMA-30water-NPT-pos-1_03629 FINAL SINGLE POINT ENERGY -248.234531497709 Magnitude (Debye) : 4.14422 C -2.373100 -1.487541 -1.115914 H -1.440423 -0.917061 -1.231172 H -2.222357 -2.551216 -1.237901 H -2.748401 -1.540640 -0.096180 C -3.388393 -1.013188 -2.086619 O -3.141700 -0.949788 -3.282510 N -4.589083 -0.807430 -1.577545 H -4.795046 -0.967571 -0.603980 C -5.676373 -0.367847 -2.441339 H -6.059154 -1.207687 -3.016407 H -6.459183 0.151437 -1.916347 H -5.264755 0.341499 -3.170311 NMA-30water-NPT-pos-1_03630 FINAL SINGLE POINT ENERGY -248.234545347632 Magnitude (Debye) : 4.04552 C -2.373793 -1.487632 -1.118000 H -1.429776 -0.910828 -1.233596 H -2.216154 -2.572834 -1.220513 H -2.755267 -1.528917 -0.082645 C -3.385501 -1.016196 -2.095116 O -3.146870 -0.947689 -3.281597 N -4.596619 -0.808295 -1.579089 H -4.797425 -0.983230 -0.591513 C -5.682862 -0.371960 -2.434763 H -6.082562 -1.214521 -3.018114 H -6.479253 0.120043 -1.913898 H -5.280460 0.327000 -3.163086 NMA-30water-NPT-pos-1_03631 FINAL SINGLE POINT ENERGY -248.234010497913 Magnitude (Debye) : 3.96160 C -2.374124 -1.488320 -1.119207 H -1.426327 -0.911416 -1.234688 H -2.206851 -2.590547 -1.211130 H -2.759872 -1.508860 -0.072994 C -3.383026 -1.019709 -2.102046 O -3.151853 -0.945341 -3.281945 N -4.604480 -0.809057 -1.580341 H -4.799024 -0.997425 -0.582760 C -5.689043 -0.376424 -2.428895 H -6.106196 -1.221199 -3.017586 H -6.501529 0.089205 -1.907338 H -5.295417 0.314227 -3.156997 NMA-30water-NPT-pos-1_03632 FINAL SINGLE POINT ENERGY -248.234512144231 Magnitude (Debye) : 3.90088 C -2.374048 -1.489851 -1.119368 H -1.430732 -0.919198 -1.234511 H -2.195734 -2.599529 -1.208973 H -2.761152 -1.481384 -0.070536 C -3.381384 -1.023685 -2.106804 O -3.156547 -0.942739 -3.283872 N -4.612322 -0.809892 -1.581058 H -4.799381 -1.009334 -0.581485 C -5.695238 -0.381567 -2.423780 H -6.127948 -1.226284 -3.013567 H -6.525229 0.059912 -1.896567 H -5.309017 0.305417 -3.153514 NMA-30water-NPT-pos-1_03633 FINAL SINGLE POINT ENERGY -248.236452411684 Magnitude (Debye) : 3.87006 C -2.373668 -1.492356 -1.118477 H -1.441281 -0.932916 -1.233502 H -2.183989 -2.597453 -1.213063 H -2.758810 -1.448062 -0.076423 C -3.380907 -1.028067 -2.109047 O -3.160890 -0.939892 -3.287532 N -4.619796 -0.810935 -1.581196 H -4.798658 -1.018626 -0.588556 C -5.701798 -0.387511 -2.419395 H -6.146181 -1.229233 -3.005612 H -6.548284 0.032502 -1.882467 H -5.321269 0.301779 -3.153115 NMA-30water-NPT-pos-1_03634 FINAL SINGLE POINT ENERGY -248.238656610566 Magnitude (Debye) : 3.87280 C -2.373217 -1.495837 -1.116693 H -1.454153 -0.949864 -1.232466 H -2.172535 -2.584823 -1.222269 H -2.753358 -1.410860 -0.089477 C -3.381823 -1.032778 -2.108762 O -3.164870 -0.936824 -3.292866 N -4.626573 -0.812264 -1.580920 H -4.797564 -1.025574 -0.601785 C -5.709014 -0.394166 -2.415702 H -6.159915 -1.230494 -2.994189 H -6.568033 0.007031 -1.866474 H -5.332907 0.303116 -3.154940 NMA-30water-NPT-pos-1_03635 FINAL SINGLE POINT ENERGY -248.239440615730 Magnitude (Debye) : 3.90960 C -2.373013 -1.500146 -1.114324 H -1.464241 -0.966421 -1.232496 H -2.161906 -2.564986 -1.235394 H -2.746031 -1.371843 -0.106399 C -3.384246 -1.037719 -2.106269 O -3.168523 -0.933582 -3.299605 N -4.632364 -0.813895 -1.580567 H -4.797193 -1.031037 -0.616399 C -5.717046 -0.401285 -2.412668 H -6.168905 -1.231430 -2.980608 H -6.582125 -0.016379 -1.850039 H -5.345167 0.308031 -3.157070 NMA-30water-NPT-pos-1_03636 FINAL SINGLE POINT ENERGY -248.238476335801 Magnitude (Debye) : 3.97831 C -2.373345 -1.504948 -1.111767 H -1.466903 -0.979135 -1.234749 H -2.152174 -2.543733 -1.251304 H -2.738489 -1.332906 -0.122534 C -3.388184 -1.042770 -2.102158 O -3.171924 -0.930229 -3.307318 N -4.636956 -0.815804 -1.580546 H -4.798713 -1.036196 -0.626565 C -5.725903 -0.408552 -2.410257 H -6.173608 -1.234071 -2.966806 H -6.589199 -0.037387 -1.834215 H -5.359367 0.314550 -3.157265 NMA-30water-NPT-pos-1_03637 FINAL SINGLE POINT ENERGY -248.236921501347 Magnitude (Debye) : 4.07327 C -2.374322 -1.509719 -1.109418 H -1.460212 -0.986107 -1.240082 H -2.143020 -2.527971 -1.269003 H -2.732220 -1.295691 -0.133382 C -3.393547 -1.047795 -2.097165 O -3.175163 -0.926844 -3.315481 N -4.640235 -0.817965 -1.581143 H -4.802893 -1.041964 -0.628086 C -5.735452 -0.415669 -2.408414 H -6.174956 -1.240627 -2.954918 H -6.589209 -0.055458 -1.819443 H -5.376512 0.320789 -3.153705 NMA-30water-NPT-pos-1_03638 FINAL SINGLE POINT ENERGY -248.235645794251 Magnitude (Debye) : 4.18460 C -2.375800 -1.513868 -1.107556 H -1.446112 -0.987730 -1.248740 H -2.134139 -2.523148 -1.287488 H -2.727848 -1.261810 -0.136435 C -3.400159 -1.052658 -2.092053 O -3.178327 -0.923510 -3.323558 N -4.642209 -0.820392 -1.582345 H -4.809674 -1.048368 -0.620903 C -5.745460 -0.422452 -2.407071 H -6.173954 -1.252738 -2.946687 H -6.583424 -0.069986 -1.805515 H -5.397041 0.325443 -3.145494 NMA-30water-NPT-pos-1_03639 FINAL SINGLE POINT ENERGY -248.234272892117 Magnitude (Debye) : 4.29943 C -2.377440 -1.516977 -1.106302 H -1.429376 -0.986139 -1.260341 H -2.125828 -2.530530 -1.305397 H -2.724813 -1.233173 -0.132188 C -3.407763 -1.057237 -2.087500 O -3.181491 -0.920308 -3.331051 N -4.643006 -0.823145 -1.583844 H -4.818140 -1.054510 -0.609101 C -5.755651 -0.428894 -2.406159 H -6.171258 -1.270692 -2.942884 H -6.574140 -0.080464 -1.791687 H -5.420740 0.328056 -3.132869 NMA-30water-NPT-pos-1_03640 FINAL SINGLE POINT ENERGY -248.232174007049 Magnitude (Debye) : 4.40534 C -2.378849 -1.518937 -1.105670 H -1.415405 -0.983988 -1.274101 H -2.119229 -2.546672 -1.320845 H -2.721718 -1.211976 -0.123540 C -3.416043 -1.061440 -2.084047 O -3.184708 -0.917307 -3.337544 N -4.642840 -0.826285 -1.585219 H -4.826906 -1.059132 -0.598409 C -5.765769 -0.435193 -2.405614 H -6.166988 -1.293061 -2.943053 H -6.564115 -0.086700 -1.776986 H -5.446782 0.329108 -3.117187 NMA-30water-NPT-pos-1_03641 FINAL SINGLE POINT ENERGY -248.229771982978 Magnitude (Debye) : 4.49323 C -2.379706 -1.519895 -1.105650 H -1.408443 -0.983459 -1.289126 H -2.115906 -2.565558 -1.331768 H -2.717021 -1.200253 -0.114195 C -3.424642 -1.065213 -2.082073 O -3.188022 -0.914563 -3.342724 N -4.641984 -0.829837 -1.586132 H -4.834598 -1.061250 -0.593528 C -5.775632 -0.441685 -2.405344 H -6.160928 -1.317071 -2.945776 H -6.555798 -0.089029 -1.760698 H -5.473893 0.329888 -3.100662 NMA-30water-NPT-pos-1_03642 FINAL SINGLE POINT ENERGY -248.228280104546 Magnitude (Debye) : 4.55785 C -2.379846 -1.520111 -1.106257 H -1.410720 -0.985767 -1.304625 H -2.117201 -2.581343 -1.336504 H -2.709617 -1.199337 -0.107224 C -3.433184 -1.068538 -2.081817 O -3.191471 -0.912116 -3.346375 N -4.640740 -0.833765 -1.586431 H -4.840189 -1.060487 -0.596652 C -5.785148 -0.448726 -2.405195 H -6.152900 -1.339497 -2.949267 H -6.550630 -0.088463 -1.742885 H -5.500650 0.332041 -3.085798 NMA-30water-NPT-pos-1_03643 FINAL SINGLE POINT ENERGY -248.228439475283 Magnitude (Debye) : 4.59713 C -2.379287 -1.519868 -1.107551 H -1.422172 -0.990995 -1.320081 H -2.123819 -2.590022 -1.334174 H -2.699112 -1.209510 -0.104231 C -3.441298 -1.071429 -2.083393 O -3.195089 -0.909994 -3.348375 N -4.639416 -0.837977 -1.586180 H -4.843195 -1.057163 -0.606983 C -5.794295 -0.456547 -2.404962 H -6.143084 -1.357598 -2.951967 H -6.548781 -0.086654 -1.724611 H -5.525853 0.336803 -3.074595 NMA-30water-NPT-pos-1_03644 FINAL SINGLE POINT ENERGY -248.229747450463 Magnitude (Debye) : 4.61175 C -2.378232 -1.519429 -1.109630 H -1.440445 -0.998073 -1.335370 H -2.135702 -2.590051 -1.324824 H -2.685889 -1.229916 -0.105081 C -3.448646 -1.073918 -2.086816 O -3.198907 -0.908208 -3.348681 N -4.638292 -0.842328 -1.585651 H -4.843758 -1.052223 -0.620859 C -5.803070 -0.465159 -2.404439 H -6.132143 -1.369785 -2.952971 H -6.549480 -0.085607 -1.707702 H -5.548831 0.344209 -3.067833 NMA-30water-NPT-pos-1_03645 FINAL SINGLE POINT ENERGY -248.231063517894 Magnitude (Debye) : 4.60475 C -2.377054 -1.519019 -1.112616 H -1.461202 -1.004918 -1.350816 H -2.152040 -2.582474 -1.309422 H -2.670991 -1.258658 -0.108012 C -3.454955 -1.076048 -2.092003 O -3.202946 -0.906754 -3.347332 N -4.637611 -0.846655 -1.585259 H -4.842550 -1.047005 -0.632618 C -5.811443 -0.474328 -2.403473 H -6.121205 -1.375941 -2.952226 H -6.551664 -0.087281 -1.694151 H -5.569476 0.352821 -3.064880 NMA-30water-NPT-pos-1_03646 FINAL SINGLE POINT ENERGY -248.231849938088 Magnitude (Debye) : 4.57965 C -2.376223 -1.518764 -1.116620 H -1.479046 -1.008921 -1.367073 H -2.171358 -2.570815 -1.289781 H -2.655862 -1.293087 -0.110199 C -3.460048 -1.077864 -2.098761 O -3.207206 -0.905618 -3.344448 N -4.637569 -0.850812 -1.585413 H -4.840355 -1.042747 -0.636712 C -5.819333 -0.483647 -2.401981 H -6.111721 -1.377427 -2.950536 H -6.554578 -0.093201 -1.685496 H -5.588038 0.360193 -3.064141 NMA-30water-NPT-pos-1_03647 FINAL SINGLE POINT ENERGY -248.232522903433 Magnitude (Debye) : 4.53769 C -2.376171 -1.518623 -1.121701 H -1.489344 -1.007964 -1.384686 H -2.191716 -2.560479 -1.268343 H -2.641909 -1.330231 -0.108862 C -3.463848 -1.079413 -2.106766 O -3.211659 -0.904767 -3.340242 N -4.638342 -0.854717 -1.586306 H -4.837417 -1.039985 -0.630679 C -5.826611 -0.492653 -2.399930 H -6.105231 -1.376733 -2.949350 H -6.558130 -0.104221 -1.682378 H -5.604818 0.363781 -3.063790 NMA-30water-NPT-pos-1_03648 FINAL SINGLE POINT ENERGY -248.233470189689 Magnitude (Debye) : 4.47719 C -2.377125 -1.518385 -1.127831 H -1.490298 -1.001623 -1.403451 H -2.211085 -2.557150 -1.247756 H -2.630054 -1.367227 -0.102672 C -3.466384 -1.080737 -2.115547 O -3.216241 -0.904155 -3.335014 N -4.640081 -0.858374 -1.587795 H -4.833103 -1.038305 -0.616762 C -5.833117 -0.500963 -2.397333 H -6.103035 -1.376708 -2.950285 H -6.563003 -0.120427 -1.684343 H -5.619956 0.361755 -3.062394 NMA-30water-NPT-pos-1_03649 FINAL SINGLE POINT ENERGY -248.234478980314 Magnitude (Debye) : 4.39700 C -2.379015 -1.517811 -1.134878 H -1.483726 -0.991671 -1.422093 H -2.227859 -2.564204 -1.230360 H -2.620505 -1.401571 -0.092665 C -3.467781 -1.081881 -2.124484 O -3.220848 -0.903717 -3.329158 N -4.642882 -0.861848 -1.589506 H -4.826297 -1.036708 -0.600506 C -5.838686 -0.508402 -2.394262 H -6.105833 -1.379481 -2.954450 H -6.570543 -0.141212 -1.689924 H -5.633346 0.353495 -3.059275 NMA-30water-NPT-pos-1_03650 FINAL SINGLE POINT ENERGY -248.234989000234 Magnitude (Debye) : 4.30055 C -2.381546 -1.516868 -1.142625 H -1.473805 -0.981329 -1.438636 H -2.241179 -2.580692 -1.217895 H -2.612923 -1.431171 -0.081954 C -3.468255 -1.082891 -2.132846 O -3.225353 -0.903371 -3.323148 N -4.646747 -0.865224 -1.591036 H -4.816123 -1.034205 -0.587777 C -5.843205 -0.515068 -2.390859 H -6.113476 -1.385575 -2.961853 H -6.582400 -0.165500 -1.697034 H -5.644663 0.339763 -3.054628 NMA-30water-NPT-pos-1_03651 FINAL SINGLE POINT ENERGY -248.234835829489 Magnitude (Debye) : 4.19691 C -2.384353 -1.515802 -1.150799 H -1.465024 -0.973965 -1.451133 H -2.250863 -2.601801 -1.211559 H -2.606789 -1.454320 -0.074438 C -3.468089 -1.083818 -2.139853 O -3.229617 -0.903029 -3.317507 N -4.651574 -0.868577 -1.592120 H -4.802411 -1.030182 -0.582484 C -5.846664 -0.521303 -2.387297 H -6.124969 -1.393810 -2.971306 H -6.599877 -0.192125 -1.703673 H -5.653451 0.322573 -3.049446 NMA-30water-NPT-pos-1_03652 FINAL SINGLE POINT ENERGY -248.234625642435 Magnitude (Debye) : 4.09900 C -2.387124 -1.515019 -1.159132 H -1.460680 -0.972079 -1.458256 H -2.257103 -2.621316 -1.212137 H -2.601737 -1.469741 -0.073404 C -3.467610 -1.084708 -2.144780 O -3.233508 -0.902599 -3.312750 N -4.657178 -0.871966 -1.592686 H -4.785781 -1.024511 -0.585568 C -5.849203 -0.527563 -2.383711 H -6.138732 -1.402032 -2.980896 H -6.623149 -0.220191 -1.708731 H -5.659267 0.304768 -3.045226 NMA-30water-NPT-pos-1_03653 FINAL SINGLE POINT ENERGY -248.234994047104 Magnitude (Debye) : 4.02091 C -2.389668 -1.514928 -1.167414 H -1.462214 -0.976820 -1.459580 H -2.260224 -2.633980 -1.220036 H -2.597707 -1.476674 -0.080576 C -3.467150 -1.085592 -2.147068 O -3.236923 -0.902001 -3.309322 N -4.663322 -0.875432 -1.592869 H -4.767497 -1.017506 -0.594812 C -5.851116 -0.534264 -2.380150 H -6.152969 -1.408135 -2.988695 H -6.650788 -0.249196 -1.712394 H -5.661870 0.289241 -3.043412 NMA-30water-NPT-pos-1_03654 FINAL SINGLE POINT ENERGY -248.236062406037 Magnitude (Debye) : 3.97463 C -2.391933 -1.515852 -1.175519 H -1.469014 -0.987843 -1.455629 H -2.260578 -2.636719 -1.235240 H -2.594993 -1.474940 -0.095686 C -3.467011 -1.086468 -2.146433 O -3.239797 -0.901181 -3.307518 N -4.669753 -0.879003 -1.592967 H -4.749172 -1.009772 -0.605368 C -5.852798 -0.541653 -2.376619 H -6.166000 -1.410813 -2.993349 H -6.679986 -0.278840 -1.715873 H -5.661407 0.277982 -3.044683 NMA-30water-NPT-pos-1_03655 FINAL SINGLE POINT ENERGY -248.237347317516 Magnitude (Debye) : 3.96788 C -2.394008 -1.517989 -1.183425 H -1.478499 -1.003368 -1.447795 H -2.258503 -2.629031 -1.257301 H -2.594197 -1.464953 -0.116439 C -3.467441 -1.087292 -2.142929 O -3.242108 -0.900113 -3.307433 N -4.676229 -0.882712 -1.593322 H -4.732389 -1.001936 -0.611389 C -5.854648 -0.549752 -2.373150 H -6.176485 -1.409924 -2.994411 H -6.707373 -0.308703 -1.720657 H -5.658509 0.271387 -3.048457 NMA-30water-NPT-pos-1_03656 FINAL SINGLE POINT ENERGY -248.238153662090 Magnitude (Debye) : 4.00049 C -2.396084 -1.521386 -1.191190 H -1.486606 -1.020487 -1.438077 H -2.254295 -2.613032 -1.285381 H -2.596129 -1.447659 -0.138923 C -3.468616 -1.087972 -2.136947 O -3.243874 -0.898807 -3.308950 N -4.682540 -0.886610 -1.594119 H -4.718374 -0.994280 -0.608865 C -5.856977 -0.558374 -2.369842 H -6.183563 -1.406532 -2.992440 H -6.729962 -0.338046 -1.727779 H -5.654216 0.268297 -3.052963 NMA-30water-NPT-pos-1_03657 FINAL SINGLE POINT ENERGY -248.237837894341 Magnitude (Debye) : 4.06408 C -2.398383 -1.525898 -1.198897 H -1.489017 -1.035918 -1.428604 H -2.248163 -2.593232 -1.318371 H -2.601561 -1.424451 -0.158684 C -3.470628 -1.088377 -2.129159 O -3.245149 -0.897301 -3.311764 N -4.688509 -0.890781 -1.595223 H -4.707929 -0.986551 -0.598048 C -5.859948 -0.567201 -2.366842 H -6.186879 -1.402712 -2.988904 H -6.745855 -0.365807 -1.737374 H -5.649756 0.266688 -3.055874 NMA-30water-NPT-pos-1_03658 FINAL SINGLE POINT ENERGY -248.236320178977 Magnitude (Debye) : 4.14411 C -2.401019 -1.531152 -1.206562 H -1.483099 -1.047137 -1.420979 H -2.240203 -2.575697 -1.355036 H -2.610861 -1.397149 -0.172421 C -3.473483 -1.088354 -2.120400 O -3.246001 -0.895646 -3.315446 N -4.693982 -0.895317 -1.596198 H -4.701594 -0.978158 -0.583194 C -5.863551 -0.575885 -2.364301 H -6.186496 -1.401105 -2.985847 H -6.754588 -0.390734 -1.748579 H -5.646276 0.264554 -3.055092 NMA-30water-NPT-pos-1_03659 FINAL SINGLE POINT ENERGY -248.234155136639 Magnitude (Debye) : 4.22568 C -2.403891 -1.536614 -1.214049 H -1.469506 -1.053327 -1.415862 H -2.230506 -2.566150 -1.394084 H -2.623639 -1.368071 -0.179492 C -3.477119 -1.087748 -2.111561 O -3.246506 -0.893892 -3.319509 N -4.698822 -0.900289 -1.596512 H -4.699761 -0.968568 -0.569923 C -5.867625 -0.584151 -2.362359 H -6.182673 -1.404171 -2.985305 H -6.757202 -0.411588 -1.759657 H -5.644640 0.260556 -3.049338 NMA-30water-NPT-pos-1_03660 FINAL SINGLE POINT ENERGY -248.231845818213 Magnitude (Debye) : 4.29714 C -2.406687 -1.541795 -1.221088 H -1.452033 -1.055396 -1.413066 H -2.219454 -2.567375 -1.433973 H -2.638685 -1.340058 -0.182051 C -3.481410 -1.086432 -2.103478 O -3.246744 -0.892083 -3.323482 N -4.702940 -0.905723 -1.595737 H -4.702642 -0.957576 -0.562618 C -5.871906 -0.591886 -2.361143 H -6.175595 -1.413297 -2.988574 H -6.755968 -0.427368 -1.768350 H -5.645319 0.254365 -3.038446 NMA-30water-NPT-pos-1_03661 FINAL SINGLE POINT ENERGY -248.229559066471 Magnitude (Debye) : 4.35132 C -2.408991 -1.546453 -1.227392 H -1.435866 -1.055166 -1.412024 H -2.208002 -2.577768 -1.472625 H -2.654290 -1.316219 -0.183677 C -3.486187 -1.084323 -2.096869 O -3.246796 -0.890248 -3.326955 N -4.706309 -0.911603 -1.593663 H -4.710197 -0.945339 -0.563058 C -5.876120 -0.599184 -2.360774 H -6.165222 -1.428165 -2.995659 H -6.753722 -0.437536 -1.772443 H -5.648349 0.246739 -3.023404 NMA-30water-NPT-pos-1_03662 FINAL SINGLE POINT ENERGY -248.227434917219 Magnitude (Debye) : 4.38531 C -2.410432 -1.550617 -1.232780 H -1.425641 -1.054438 -1.412196 H -2.197595 -2.592458 -1.507492 H -2.668711 -1.299440 -0.187645 C -3.491247 -1.081401 -2.092283 O -3.246747 -0.888398 -3.329614 N -4.708979 -0.917878 -1.590331 H -4.722099 -0.932275 -0.570057 C -5.880072 -0.606319 -2.361324 H -6.151404 -1.446787 -3.005261 H -6.752812 -0.442195 -1.770492 H -5.653368 0.239392 -3.006168 NMA-30water-NPT-pos-1_03663 FINAL SINGLE POINT ENERGY -248.225885281984 Magnitude (Debye) : 4.39972 C -2.410781 -1.554457 -1.237226 H -1.424252 -1.054406 -1.413247 H -2.189751 -2.605848 -1.536044 H -2.680559 -1.291926 -0.195783 C -3.496366 -1.077708 -2.090075 O -3.246681 -0.886530 -3.331242 N -4.711067 -0.924477 -1.586021 H -4.737765 -0.918888 -0.579759 C -5.883705 -0.613646 -2.362761 H -6.134183 -1.466220 -3.015328 H -6.754104 -0.442168 -1.762447 H -5.659750 0.234564 -2.989205 NMA-30water-NPT-pos-1_03664 FINAL SINGLE POINT ENERGY -248.225517423944 Magnitude (Debye) : 4.39769 C -2.410016 -1.558166 -1.240844 H -1.432364 -1.055380 -1.415096 H -2.185646 -2.613624 -1.556332 H -2.689022 -1.294925 -0.208043 C -3.501320 -1.073339 -2.090392 O -3.246677 -0.884622 -3.331720 N -4.712728 -0.931323 -1.581171 H -4.756436 -0.905595 -0.586780 C -5.887090 -0.621464 -2.364934 H -6.114046 -1.483525 -3.023815 H -6.756685 -0.438907 -1.749793 H -5.666835 0.234237 -2.974779 NMA-30water-NPT-pos-1_03665 FINAL SINGLE POINT ENERGY -248.226551829107 Magnitude (Debye) : 4.38296 C -2.408320 -1.561904 -1.243859 H -1.448347 -1.056686 -1.417905 H -2.185888 -2.613669 -1.567327 H -2.693968 -1.308660 -0.222529 C -3.505904 -1.068431 -2.093176 O -3.246807 -0.882640 -3.331020 N -4.714131 -0.938347 -1.576213 H -4.777220 -0.892654 -0.586521 C -5.890353 -0.629885 -2.367624 H -6.092015 -1.496559 -3.029324 H -6.758505 -0.434253 -1.735080 H -5.674202 0.239179 -2.964197 NMA-30water-NPT-pos-1_03666 FINAL SINGLE POINT ENERGY -248.228327702537 Magnitude (Debye) : 4.35710 C -2.406056 -1.565767 -1.246552 H -1.468529 -1.056716 -1.422053 H -2.190426 -2.606319 -1.569101 H -2.695914 -1.332410 -0.235887 C -3.509947 -1.063151 -2.098169 O -3.247134 -0.880538 -3.329195 N -4.715449 -0.945474 -1.571378 H -4.798985 -0.880273 -0.577800 C -5.893574 -0.638774 -2.370607 H -6.069549 -1.504439 -3.031462 H -6.757430 -0.430112 -1.721119 H -5.681803 0.248365 -2.957427 NMA-30water-NPT-pos-1_03667 FINAL SINGLE POINT ENERGY -248.229727392073 Magnitude (Debye) : 4.31803 C -2.403703 -1.569739 -1.249190 H -1.488007 -1.053263 -1.427993 H -2.198516 -2.594357 -1.562910 H -2.695815 -1.364752 -0.244178 C -3.513321 -1.057680 -2.104926 O -3.247697 -0.878256 -3.326373 N -4.716834 -0.952618 -1.566627 H -4.820223 -0.868811 -0.563647 C -5.896723 -0.647772 -2.373677 H -6.048350 -1.507695 -3.030941 H -6.752125 -0.428164 -1.710238 H -5.689858 0.259227 -2.953346 NMA-30water-NPT-pos-1_03668 FINAL SINGLE POINT ENERGY -248.230369883675 Magnitude (Debye) : 4.26185 C -2.401744 -1.573629 -1.251924 H -1.502234 -1.044332 -1.435961 H -2.208765 -2.582718 -1.551134 H -2.694615 -1.403915 -0.244294 C -3.515951 -1.052212 -2.112830 O -3.248512 -0.875726 -3.322755 N -4.718412 -0.959676 -1.561773 H -4.839141 -0.858835 -0.549408 C -5.899645 -0.656397 -2.376640 H -6.030113 -1.508112 -3.029413 H -6.742513 -0.429663 -1.703794 H -5.698611 0.268583 -2.950419 NMA-30water-NPT-pos-1_03669 FINAL SINGLE POINT ENERGY -248.230800111102 Magnitude (Debye) : 4.18655 C -2.400525 -1.577038 -1.254717 H -1.508964 -1.029300 -1.445601 H -2.219362 -2.577383 -1.536887 H -2.692740 -1.448079 -0.235491 C -3.517819 -1.046945 -2.121133 O -3.249563 -0.872871 -3.318606 N -4.720255 -0.966542 -1.556669 H -4.854022 -0.850947 -0.539995 C -5.902096 -0.664183 -2.379323 H -6.016286 -1.508195 -3.029018 H -6.729898 -0.435317 -1.701936 H -5.708115 0.273668 -2.947349 NMA-30water-NPT-pos-1_03670 FINAL SINGLE POINT ENERGY -248.231500256971 Magnitude (Debye) : 4.09529 C -2.400159 -1.579510 -1.257369 H -1.509211 -1.009648 -1.455779 H -2.228585 -2.582991 -1.523170 H -2.689870 -1.495413 -0.220035 C -3.518974 -1.042079 -2.128998 O -3.250814 -0.869614 -3.314256 N -4.722379 -0.973134 -1.551331 H -4.863614 -0.845557 -0.538088 C -5.903792 -0.670813 -2.381612 H -6.007856 -1.510249 -3.031639 H -6.716808 -0.445276 -1.703612 H -5.718135 0.272850 -2.943468 NMA-30water-NPT-pos-1_03671 FINAL SINGLE POINT ENERGY -248.232120751976 Magnitude (Debye) : 3.99760 C -2.400540 -1.580809 -1.259629 H -1.506375 -0.988588 -1.464829 H -2.235356 -2.600040 -1.511979 H -2.685200 -1.543907 -0.202360 C -3.519519 -1.037816 -2.135578 O -3.252219 -0.865876 -3.310068 N -4.724744 -0.979403 -1.545979 H -4.867381 -0.842721 -0.543445 C -5.904470 -0.676221 -2.383486 H -6.005227 -1.515382 -3.038097 H -6.706519 -0.459217 -1.706879 H -5.728157 0.265968 -2.938876 NMA-30water-NPT-pos-1_03672 FINAL SINGLE POINT ENERGY -248.231868001707 Magnitude (Debye) : 3.90791 C -2.401435 -1.581093 -1.261299 H -1.504371 -0.969856 -1.471057 H -2.239412 -2.624167 -1.504092 H -2.677952 -1.591297 -0.187386 C -3.519597 -1.034343 -2.140093 O -3.253727 -0.861589 -3.306400 N -4.727260 -0.985340 -1.541025 H -4.865563 -0.842075 -0.552938 C -5.903957 -0.680618 -2.385006 H -6.008203 -1.523002 -3.047736 H -6.702178 -0.476580 -1.709602 H -5.737463 0.254363 -2.934394 NMA-30water-NPT-pos-1_03673 FINAL SINGLE POINT ENERGY -248.230866656226 Magnitude (Debye) : 3.84212 C -2.402609 -1.580819 -1.262270 H -1.506125 -0.956553 -1.473181 H -2.241001 -2.648362 -1.499623 H -2.667778 -1.635209 -0.178999 C -3.519363 -1.031819 -2.141933 O -3.255295 -0.856701 -3.303544 N -4.729810 -0.990979 -1.537001 H -4.859035 -0.842900 -0.561375 C -5.902247 -0.684417 -2.386234 H -6.016075 -1.531185 -3.058707 H -6.705649 -0.496849 -1.710430 H -5.745263 0.240607 -2.931369 NMA-30water-NPT-pos-1_03674 FINAL SINGLE POINT ENERGY -248.230247754750 Magnitude (Debye) : 3.81287 C -2.403897 -1.580527 -1.262521 H -1.512869 -0.950457 -1.470572 H -2.240494 -2.665981 -1.498639 H -2.654939 -1.673447 -0.179166 C -3.518965 -1.030359 -2.140742 O -3.256900 -0.851183 -3.301678 N -4.732281 -0.996370 -1.534411 H -4.848954 -0.844399 -0.563497 C -5.899554 -0.688091 -2.387142 H -6.027753 -1.537602 -3.068731 H -6.716649 -0.519687 -1.709542 H -5.750890 0.227855 -2.931273 NMA-30water-NPT-pos-1_03675 FINAL SINGLE POINT ENERGY -248.230866083341 Magnitude (Debye) : 3.82494 C -2.405230 -1.580691 -1.262117 H -1.523978 -0.951756 -1.463322 H -2.238173 -2.672577 -1.501430 H -2.640313 -1.704286 -0.187564 C -3.518523 -1.030014 -2.136475 O -3.258545 -0.845045 -3.300816 N -4.734595 -1.001550 -1.533506 H -4.836304 -0.846161 -0.556855 C -5.896271 -0.692022 -2.387613 H -6.041911 -1.540422 -3.075879 H -6.732775 -0.544795 -1.708581 H -5.753978 0.218800 -2.935118 NMA-30water-NPT-pos-1_03676 FINAL SINGLE POINT ENERGY -248.232137879221 Magnitude (Debye) : 3.87336 C -2.406635 -1.581643 -1.261212 H -1.537095 -0.959044 -1.452187 H -2.234162 -2.666515 -1.508529 H -2.625303 -1.726712 -0.201564 C -3.518108 -1.030766 -2.129394 O -3.260252 -0.838327 -3.300799 N -4.736704 -1.006515 -1.534159 H -4.821718 -0.848471 -0.543492 C -5.892855 -0.696390 -2.387506 H -6.057121 -1.538853 -3.079081 H -6.750435 -0.571638 -1.709805 H -5.754582 0.214604 -2.942855 NMA-30water-NPT-pos-1_03677 FINAL SINGLE POINT ENERGY -248.232798106457 Magnitude (Debye) : 3.94597 C -2.408206 -1.583534 -1.260035 H -1.548580 -0.969590 -1.438404 H -2.228404 -2.649020 -1.520657 H -2.611664 -1.740568 -0.216582 C -3.517744 -1.032520 -2.120019 O -3.262051 -0.831105 -3.301307 N -4.738557 -1.011229 -1.535946 H -4.805737 -0.852139 -0.528708 C -5.889700 -0.701133 -2.386743 H -6.071982 -1.533333 -3.078348 H -6.766044 -0.599268 -1.715067 H -5.753144 0.214446 -2.953151 NMA-30water-NPT-pos-1_03678 FINAL SINGLE POINT ENERGY -248.232452735644 Magnitude (Debye) : 4.02836 C -2.410059 -1.586296 -1.258839 H -1.554496 -0.980032 -1.423370 H -2.220634 -2.623964 -1.538652 H -2.601201 -1.746544 -0.227117 C -3.517420 -1.035122 -2.109044 O -3.263964 -0.823477 -3.301920 N -4.740073 -1.015650 -1.538355 H -4.789136 -0.858035 -0.518173 C -5.887062 -0.705996 -2.385335 H -6.085244 -1.525439 -3.074747 H -6.776960 -0.626358 -1.725143 H -5.750336 0.216030 -2.963750 NMA-30water-NPT-pos-1_03679 FINAL SINGLE POINT ENERGY -248.231767881024 Magnitude (Debye) : 4.10802 C -2.412251 -1.589623 -1.257794 H -1.552181 -0.987530 -1.408222 H -2.210399 -2.597211 -1.563353 H -2.595320 -1.745911 -0.228676 C -3.517108 -1.038370 -2.097242 O -3.266005 -0.815553 -3.302188 N -4.741149 -1.019761 -1.540961 H -4.773015 -0.866719 -0.515664 C -5.885039 -0.710645 -2.383371 H -6.095884 -1.517541 -3.070153 H -6.782019 -0.651366 -1.739468 H -5.746862 0.216661 -2.972200 NMA-30water-NPT-pos-1_03680 FINAL SINGLE POINT ENERGY -248.231451886676 Magnitude (Debye) : 4.17656 C -2.414690 -1.593052 -1.256866 H -1.541668 -0.990858 -1.393525 H -2.197216 -2.574987 -1.595267 H -2.594602 -1.740129 -0.219956 C -3.516776 -1.042040 -2.085393 O -3.268181 -0.807442 -3.301697 N -4.741683 -1.023578 -1.543511 H -4.758683 -0.878306 -0.522075 C -5.883587 -0.714781 -2.381002 H -6.103105 -1.512185 -3.066736 H -6.781740 -0.672762 -1.756205 H -5.743311 0.214223 -2.976538 NMA-30water-NPT-pos-1_03681 FINAL SINGLE POINT ENERGY -248.231228137282 Magnitude (Debye) : 4.23027 C -2.417101 -1.596166 -1.255803 H -1.525869 -0.990662 -1.379310 H -2.180998 -2.561292 -1.633902 H -2.598664 -1.730626 -0.203703 C -3.516399 -1.045901 -2.074223 O -3.270488 -0.799252 -3.300116 N -4.741603 -1.027150 -1.545944 H -4.747466 -0.892486 -0.535257 C -5.882556 -0.718245 -2.378442 H -6.106238 -1.511277 -3.066240 H -6.778185 -0.689248 -1.772565 H -5.740070 0.207763 -2.975727 NMA-30water-NPT-pos-1_03682 FINAL SINGLE POINT ENERGY -248.230192658880 Magnitude (Debye) : 4.26957 C -2.419079 -1.598810 -1.254286 H -1.509327 -0.988717 -1.365370 H -2.162536 -2.555930 -1.677041 H -2.606439 -1.718851 -0.185363 C -3.515953 -1.049736 -2.064369 O -3.272918 -0.791074 -3.297211 N -4.740887 -1.030549 -1.548378 H -4.740521 -0.908653 -0.550458 C -5.881752 -0.721078 -2.375955 H -6.104662 -1.515403 -3.069322 H -6.774379 -0.699961 -1.785408 H -5.737287 0.197715 -2.969847 NMA-30water-NPT-pos-1_03683 FINAL SINGLE POINT ENERGY -248.228280448794 Magnitude (Debye) : 4.29743 C -2.420188 -1.601114 -1.252115 H -1.496520 -0.986897 -1.351556 H -2.143541 -2.555076 -1.720775 H -2.616627 -1.706391 -0.170676 C -3.515415 -1.053349 -2.056347 O -3.275460 -0.782990 -3.292857 N -4.739570 -1.033858 -1.551020 H -4.738711 -0.926153 -0.561694 C -5.881027 -0.723524 -2.373803 H -6.097865 -1.523639 -3.075313 H -6.773200 -0.704581 -1.792119 H -5.734873 0.185867 -2.960086 NMA-30water-NPT-pos-1_03684 FINAL SINGLE POINT ENERGY -248.226616118992 Magnitude (Debye) : 4.31651 C -2.420079 -1.603333 -1.249275 H -1.490655 -0.986434 -1.337889 H -2.126099 -2.553780 -1.760485 H -2.628066 -1.694941 -0.163794 C -3.514756 -1.056579 -2.050532 O -3.278103 -0.775067 -3.287026 N -4.737746 -1.037142 -1.553997 H -4.742541 -0.944616 -0.564313 C -5.880364 -0.725965 -2.372158 H -6.085640 -1.533986 -3.082548 H -6.776048 -0.703342 -1.791503 H -5.732550 0.175034 -2.948488 NMA-30water-NPT-pos-1_03685 FINAL SINGLE POINT ENERGY -248.226198394248 Magnitude (Debye) : 4.32634 C -2.418572 -1.605699 -1.245922 H -1.493093 -0.987582 -1.324553 H -2.112013 -2.548164 -1.792008 H -2.639929 -1.686196 -0.166388 C -3.513934 -1.059297 -2.047129 O -3.280825 -0.767358 -3.279775 N -4.735539 -1.040426 -1.557168 H -4.752112 -0.964150 -0.557630 C -5.879889 -0.728803 -2.371044 H -6.068292 -1.544114 -3.089033 H -6.782087 -0.696945 -1.784200 H -5.729964 0.168311 -2.937403 NMA-30water-NPT-pos-1_03686 FINAL SINGLE POINT ENERGY -248.227015217749 Magnitude (Debye) : 4.32298 C -2.415682 -1.608346 -1.242333 H -1.503199 -0.989508 -1.311820 H -2.102393 -2.536419 -1.812423 H -2.651840 -1.681723 -0.177463 C -3.512899 -1.061415 -2.046151 O -3.283588 -0.759892 -3.271227 N -4.733082 -1.043708 -1.560108 H -4.767031 -0.985178 -0.545352 C -5.879793 -0.732311 -2.370360 H -6.046713 -1.552067 -3.093117 H -6.788654 -0.686457 -1.772342 H -5.726861 0.167902 -2.928673 NMA-30water-NPT-pos-1_03687 FINAL SINGLE POINT ENERGY -248.228400449215 Magnitude (Debye) : 4.30177 C -2.411612 -1.611296 -1.238864 H -1.518489 -0.990350 -1.299965 H -2.097478 -2.518999 -1.820440 H -2.663920 -1.682848 -0.193628 C -3.511603 -1.062896 -2.047416 O -3.286332 -0.752674 -3.261575 N -4.730512 -1.046969 -1.562267 H -4.786352 -1.008075 -0.533348 C -5.880213 -0.736510 -2.369972 H -6.022325 -1.556736 -3.093964 H -6.792489 -0.673190 -1.758697 H -5.723263 0.174042 -2.922922 NMA-30water-NPT-pos-1_03688 FINAL SINGLE POINT ENERGY -248.229722394094 Magnitude (Debye) : 4.26021 C -2.406725 -1.614459 -1.235870 H -1.535181 -0.987527 -1.289169 H -2.096553 -2.498573 -1.816631 H -2.676730 -1.690554 -0.209928 C -3.510017 -1.063757 -2.050543 O -3.288977 -0.745671 -3.251090 N -4.727956 -1.050199 -1.563175 H -4.808669 -1.032927 -0.526872 C -5.881150 -0.741155 -2.369767 H -5.996930 -1.558059 -3.091777 H -6.790978 -0.658573 -1.745828 H -5.719516 0.184741 -2.919450 NMA-30water-NPT-pos-1_03689 FINAL SINGLE POINT ENERGY -248.230828190899 Magnitude (Debye) : 4.19910 C -2.401474 -1.617601 -1.233576 H -1.549336 -0.978470 -1.279411 H -2.097931 -2.479844 -1.803514 H -2.690964 -1.705335 -0.221452 C -3.508158 -1.064082 -2.054978 O -3.291439 -0.738821 -3.240133 N -4.725538 -1.053394 -1.562575 H -4.832365 -1.059540 -0.528858 C -5.882462 -0.745806 -2.369669 H -5.972517 -1.556981 -3.087765 H -6.782915 -0.644014 -1.735530 H -5.716157 0.196603 -2.916790 NMA-30water-NPT-pos-1_03690 FINAL SINGLE POINT ENERGY -248.231910553932 Magnitude (Debye) : 4.12264 C -2.396312 -1.620320 -1.231940 H -1.558423 -0.961772 -1.270384 H -2.099119 -2.468882 -1.785206 H -2.706886 -1.727032 -0.225414 C -3.506094 -1.064021 -2.060021 O -3.293634 -0.732028 -3.229151 N -4.723358 -1.056554 -1.560465 H -4.855889 -1.087589 -0.539293 C -5.883886 -0.749979 -2.369627 H -5.951022 -1.555137 -3.083802 H -6.768798 -0.630767 -1.728541 H -5.713697 0.206099 -2.913474 NMA-30water-NPT-pos-1_03691 FINAL SINGLE POINT ENERGY -248.233078068462 Magnitude (Debye) : 4.03907 C -2.391581 -1.622135 -1.230641 H -1.562447 -0.938199 -1.261543 H -2.097455 -2.471283 -1.766143 H -2.723817 -1.754679 -0.222450 C -3.503936 -1.063785 -2.064872 O -3.295483 -0.725168 -3.218659 N -4.721488 -1.059673 -1.557101 H -4.878035 -1.116818 -0.555219 C -5.885088 -0.753277 -2.369629 H -5.934112 -1.554264 -3.081827 H -6.750762 -0.619813 -1.724465 H -5.712435 0.210599 -2.908593 NMA-30water-NPT-pos-1_03692 FINAL SINGLE POINT ENERGY -248.234047163437 Magnitude (Debye) : 3.96158 C -2.387443 -1.622725 -1.229283 H -1.563704 -0.910726 -1.252283 H -2.091235 -2.489152 -1.748982 H -2.740158 -1.786521 -0.216053 C -3.501829 -1.063627 -2.068714 O -3.296924 -0.718104 -3.209198 N -4.719962 -1.062732 -1.552943 H -4.898155 -1.147242 -0.571393 C -5.885718 -0.755501 -2.369719 H -5.923053 -1.555490 -3.083104 H -6.732198 -0.611797 -1.721923 H -5.712364 0.208940 -2.902043 NMA-30water-NPT-pos-1_03693 FINAL SINGLE POINT ENERGY -248.234321452663 Magnitude (Debye) : 3.90608 C -2.383869 -1.622170 -1.227623 H -1.565404 -0.883505 -1.242121 H -2.080509 -2.519123 -1.733392 H -2.753940 -1.820258 -0.210706 C -3.499919 -1.063811 -2.070810 O -3.297917 -0.710705 -3.201265 N -4.718788 -1.065698 -1.548515 H -4.916091 -1.179204 -0.582058 C -5.885475 -0.756695 -2.369998 H -5.918644 -1.558846 -3.087713 H -6.716936 -0.607054 -1.719036 H -5.713156 0.201617 -2.894546 NMA-30water-NPT-pos-1_03694 FINAL SINGLE POINT ENERGY -248.233892997476 Magnitude (Debye) : 3.88640 C -2.380725 -1.620913 -1.225615 H -1.570256 -0.860514 -1.230778 H -2.066726 -2.553710 -1.717094 H -2.763457 -1.853413 -0.210098 C -3.498318 -1.064567 -2.070620 O -3.298444 -0.702875 -3.195221 N -4.717970 -1.068534 -1.544196 H -4.931707 -1.213113 -0.583722 C -5.884172 -0.757121 -2.370550 H -5.921200 -1.563295 -3.094534 H -6.708030 -0.605744 -1.714276 H -5.714189 0.190686 -2.887522 NMA-30water-NPT-pos-1_03695 FINAL SINGLE POINT ENERGY -248.233349189371 Magnitude (Debye) : 3.90779 C -2.377870 -1.619533 -1.223316 H -1.579660 -0.844569 -1.218150 H -2.051713 -2.584661 -1.697881 H -2.767699 -1.883700 -0.216116 C -3.497081 -1.066041 -2.067886 O -3.298510 -0.694573 -3.191210 N -4.717535 -1.071240 -1.540056 H -4.944330 -1.248932 -0.577220 C -5.881799 -0.757168 -2.371339 H -5.930538 -1.567236 -3.101723 H -6.706593 -0.608011 -1.707339 H -5.714660 0.179341 -2.882792 NMA-30water-NPT-pos-1_03696 FINAL SINGLE POINT ENERGY -248.233159272945 Magnitude (Debye) : 3.96550 C -2.375219 -1.618561 -1.220820 H -1.593447 -0.836813 -1.204245 H -2.036903 -2.605499 -1.674815 H -2.766556 -1.909328 -0.228490 C -3.496190 -1.068269 -2.062677 O -3.298135 -0.685830 -3.189128 N -4.717529 -1.073866 -1.535894 H -4.952706 -1.285856 -0.567066 C -5.878524 -0.757223 -2.372176 H -5.945974 -1.569141 -3.107358 H -6.711432 -0.613987 -1.699472 H -5.713782 0.171004 -2.882059 NMA-30water-NPT-pos-1_03697 FINAL SINGLE POINT ENERGY -248.233467326881 Magnitude (Debye) : 4.04837 C -2.372766 -1.618386 -1.218242 H -1.609934 -0.836571 -1.189117 H -2.023040 -2.612559 -1.648449 H -2.760874 -1.929233 -0.244824 C -3.495578 -1.071175 -2.055366 O -3.297358 -0.676743 -3.188643 N -4.717981 -1.076499 -1.531430 H -4.955543 -1.322512 -0.558785 C -5.874623 -0.757549 -2.372782 H -5.966376 -1.568042 -3.109988 H -6.719712 -0.623616 -1.692948 H -5.711035 0.168020 -2.886228 NMA-30water-NPT-pos-1_03698 FINAL SINGLE POINT ENERGY -248.233958382524 Magnitude (Debye) : 4.14235 C -2.370585 -1.619232 -1.215723 H -1.626220 -0.841478 -1.172805 H -2.010108 -2.605218 -1.620644 H -2.752375 -1.943194 -0.260965 C -3.495151 -1.074590 -2.046553 O -3.296233 -0.667471 -3.189275 N -4.718870 -1.079233 -1.526474 H -4.952114 -1.357463 -0.556541 C -5.870395 -0.758191 -2.372908 H -5.990290 -1.563770 -3.108950 H -6.728170 -0.636442 -1.690101 H -5.706360 0.170577 -2.894865 NMA-30water-NPT-pos-1_03699 FINAL SINGLE POINT ENERGY -248.234036826923 Magnitude (Debye) : 4.23382 C -2.368824 -1.621116 -1.213391 H -1.638831 -0.848034 -1.155304 H -1.997273 -2.585925 -1.594289 H -2.743325 -1.951733 -0.271883 C -3.494821 -1.078294 -2.036965 O -3.294833 -0.658200 -3.190480 N -4.720115 -1.082134 -1.521017 H -4.942578 -1.389708 -0.561956 C -5.866079 -0.758986 -2.372413 H -6.016085 -1.556973 -3.104464 H -6.734157 -0.651530 -1.692494 H -5.700139 0.176634 -2.906209 NMA-30water-NPT-pos-1_03700 FINAL SINGLE POINT ENERGY -248.233346306816 Magnitude (Debye) : 4.31203 C -2.367677 -1.623804 -1.211268 H -1.644836 -0.852741 -1.136593 H -1.982854 -2.560044 -1.572966 H -2.735882 -1.955698 -0.273222 C -3.494524 -1.082041 -2.027343 O -3.293237 -0.649126 -3.191729 N -4.721571 -1.085217 -1.515248 H -4.928033 -1.419043 -0.573824 C -5.861833 -0.759654 -2.371273 H -6.042104 -1.548961 -3.097518 H -6.736268 -0.667524 -1.700454 H -5.692995 0.182920 -2.917763 NMA-30water-NPT-pos-1_03701 FINAL SINGLE POINT ENERGY -248.232120751936 Magnitude (Debye) : 4.37101 C -2.367336 -1.626815 -1.209166 H -1.643121 -0.853535 -1.116760 H -1.964535 -2.534920 -1.560363 H -2.731293 -1.955682 -0.263168 C -3.494230 -1.085592 -2.018376 O -3.291528 -0.640433 -3.192566 N -4.723058 -1.088441 -1.509529 H -4.910353 -1.446245 -0.588415 C -5.857733 -0.759922 -2.369560 H -6.066767 -1.541389 -3.089567 H -6.734587 -0.682801 -1.712963 H -5.685552 0.186265 -2.927082 NMA-30water-NPT-pos-1_03702 FINAL SINGLE POINT ENERGY -248.231125193810 Magnitude (Debye) : 4.41056 C -2.367902 -1.629582 -1.206677 H -1.635001 -0.850629 -1.096190 H -1.940260 -2.517324 -1.559198 H -2.729438 -1.951731 -0.243459 C -3.493936 -1.088732 -2.010650 O -3.289785 -0.632278 -3.192627 N -4.724387 -1.091715 -1.504308 H -4.891777 -1.472876 -0.600624 C -5.853786 -0.759628 -2.367414 H -6.088603 -1.535815 -3.082090 H -6.730617 -0.695660 -1.727831 H -5.678258 0.184564 -2.932377 NMA-30water-NPT-pos-1_03703 FINAL SINGLE POINT ENERGY -248.230790982948 Magnitude (Debye) : 4.43374 C -2.369270 -1.631753 -1.203333 H -1.623638 -0.846106 -1.075654 H -1.909839 -2.509875 -1.569896 H -2.729094 -1.943620 -0.218687 C -3.493645 -1.091273 -2.004619 O -3.288070 -0.624783 -3.191637 N -4.725390 -1.094955 -1.499947 H -4.874295 -1.500462 -0.606231 C -5.849951 -0.758774 -2.365010 H -6.106207 -1.533270 -3.076130 H -6.726809 -0.704530 -1.742163 H -5.671265 0.177270 -2.932851 NMA-30water-NPT-pos-1_03704 FINAL SINGLE POINT ENERGY -248.230532872450 Magnitude (Debye) : 4.44250 C -2.371075 -1.633351 -1.198812 H -1.612745 -0.842680 -1.056197 H -1.875970 -2.509610 -1.590081 H -2.728658 -1.931396 -0.194412 C -3.493345 -1.093068 -2.000589 O -3.286409 -0.618033 -3.189398 N -4.725943 -1.098154 -1.496546 H -4.859132 -1.529317 -0.604318 C -5.846180 -0.757540 -2.362492 H -6.118247 -1.534008 -3.071998 H -6.725671 -0.708169 -1.753133 H -5.664374 0.165521 -2.928827 NMA-30water-NPT-pos-1_03705 FINAL SINGLE POINT ENERGY -248.229794475853 Magnitude (Debye) : 4.43517 C -2.372806 -1.634640 -1.193025 H -1.605412 -0.842540 -1.038896 H -1.843373 -2.510418 -1.615517 H -2.726821 -1.915719 -0.175346 C -3.492998 -1.094012 -1.998708 O -3.284798 -0.612074 -3.185779 N -4.725964 -1.101418 -1.493908 H -4.846717 -1.557995 -0.597807 C -5.842496 -0.756254 -2.359902 H -6.123575 -1.537540 -3.069273 H -6.728637 -0.705813 -1.758879 H -5.657049 0.151975 -2.921696 NMA-30water-NPT-pos-1_03706 FINAL SINGLE POINT ENERGY -248.229145823089 Magnitude (Debye) : 4.40824 C -2.373989 -1.635882 -1.186105 H -1.603445 -0.846684 -1.024628 H -1.816919 -2.506540 -1.641662 H -2.722958 -1.897919 -0.164247 C -3.492545 -1.094053 -1.998963 O -3.283204 -0.606914 -3.180719 N -4.725393 -1.104917 -1.491678 H -4.837036 -1.583964 -0.591554 C -5.839030 -0.755322 -2.357142 H -6.121426 -1.542902 -3.067057 H -6.735270 -0.697255 -1.759085 H -5.648523 0.140242 -2.913595 NMA-30water-NPT-pos-1_03707 FINAL SINGLE POINT ENERGY -248.229693086415 Magnitude (Debye) : 4.35864 C -2.374317 -1.637218 -1.178370 H -1.607106 -0.854666 -1.013909 H -1.800266 -2.494473 -1.664734 H -2.717264 -1.879886 -0.161447 C -3.491919 -1.093202 -2.001191 O -3.281582 -0.602526 -3.174243 N -4.724189 -1.108801 -1.489536 H -4.829982 -1.604819 -0.589872 C -5.836005 -0.755102 -2.354014 H -6.111631 -1.549012 -3.064361 H -6.743389 -0.682854 -1.754902 H -5.638052 0.133735 -2.906713 NMA-30water-NPT-pos-1_03708 FINAL SINGLE POINT ENERGY -248.231746538243 Magnitude (Debye) : 4.28607 C -2.373696 -1.638659 -1.170293 H -1.615137 -0.864611 -1.006823 H -1.795312 -2.473368 -1.682204 H -2.710742 -1.863894 -0.164849 C -3.491065 -1.091533 -2.005071 O -3.279884 -0.598848 -3.166474 N -4.722329 -1.113137 -1.487310 H -4.825490 -1.619192 -0.594985 C -5.833640 -0.755768 -2.350333 H -6.094729 -1.554971 -3.060461 H -6.749986 -0.663473 -1.748320 H -5.625254 0.134207 -2.902357 NMA-30water-NPT-pos-1_03709 FINAL SINGLE POINT ENERGY -248.234349139478 Magnitude (Debye) : 4.19460 C -2.372250 -1.640097 -1.162436 H -1.625042 -0.873498 -1.003026 H -1.802012 -2.444910 -1.693040 H -2.705021 -1.852323 -0.170413 C -3.489957 -1.089194 -2.010139 O -3.278065 -0.595777 -3.157640 N -4.719811 -1.117880 -1.485028 H -4.823569 -1.627213 -0.606454 C -5.832049 -0.757226 -2.346021 H -6.071949 -1.560264 -3.055129 H -6.752342 -0.640363 -1.741407 H -5.610367 0.140808 -2.900344 NMA-30water-NPT-pos-1_03710 FINAL SINGLE POINT ENERGY -248.236064718779 Magnitude (Debye) : 4.09345 C -2.370300 -1.641307 -1.155321 H -1.633777 -0.877857 -1.001854 H -1.818299 -2.413165 -1.697949 H -2.701924 -1.847251 -0.173415 C -3.488613 -1.086391 -2.015798 O -3.276082 -0.593170 -3.148077 N -4.716661 -1.122867 -1.482913 H -4.824321 -1.630584 -0.621218 C -5.831203 -0.759147 -2.341132 H -6.045095 -1.564822 -3.048693 H -6.748819 -0.615011 -1.735749 H -5.594241 0.150461 -2.899213 NMA-30water-NPT-pos-1_03711 FINAL SINGLE POINT ENERGY -248.236261967028 Magnitude (Debye) : 3.99602 C -2.368312 -1.641911 -1.149222 H -1.638854 -0.874958 -1.002526 H -1.840169 -2.384292 -1.699527 H -2.702758 -1.849932 -0.170469 C -3.487099 -1.083387 -2.021350 O -3.273900 -0.590846 -3.138218 N -4.712936 -1.127856 -1.481321 H -4.827908 -1.632202 -0.634357 C -5.830934 -0.761107 -2.335821 H -6.016335 -1.568931 -3.041904 H -6.739239 -0.588953 -1.732131 H -5.578045 0.159238 -2.897052 NMA-30water-NPT-pos-1_03712 FINAL SINGLE POINT ENERGY -248.235694789452 Magnitude (Debye) : 3.91622 C -2.366796 -1.641395 -1.144021 H -1.639450 -0.864085 -1.004392 H -1.862405 -2.365474 -1.701792 H -2.707639 -1.860393 -0.161335 C -3.485508 -1.080475 -2.026041 O -3.271477 -0.588599 -3.128549 N -4.708722 -1.132599 -1.480597 H -4.834394 -1.635053 -0.640980 C -5.830963 -0.762722 -2.330294 H -5.987949 -1.572991 -3.035655 H -6.724911 -0.563599 -1.730422 H -5.562897 0.163764 -2.892333 NMA-30water-NPT-pos-1_03713 FINAL SINGLE POINT ENERGY -248.235619968280 Magnitude (Debye) : 3.86519 C -2.366109 -1.639270 -1.139322 H -1.636728 -0.847065 -1.007065 H -1.880493 -2.362329 -1.708359 H -2.715380 -1.877411 -0.149053 C -3.483935 -1.077946 -2.029135 O -3.268768 -0.586216 -3.119554 N -4.704139 -1.136960 -1.480871 H -4.843404 -1.640580 -0.638882 C -5.830934 -0.763757 -2.324775 H -5.962104 -1.577224 -3.030622 H -6.708364 -0.540072 -1.729647 H -5.549572 0.162085 -2.884384 NMA-30water-NPT-pos-1_03714 FINAL SINGLE POINT ENERGY -248.235894024426 Magnitude (Debye) : 3.84809 C -2.366289 -1.635360 -1.134801 H -1.633099 -0.827596 -1.010372 H -1.892917 -2.375671 -1.719782 H -2.724029 -1.898902 -0.138310 C -3.482442 -1.076056 -2.030003 O -3.265718 -0.583503 -3.111651 N -4.699360 -1.140986 -1.481944 H -4.853862 -1.647771 -0.629987 C -5.830469 -0.764167 -2.319475 H -5.940691 -1.581458 -3.027017 H -6.692761 -0.519164 -1.728283 H -5.538331 0.154015 -2.873559 NMA-30water-NPT-pos-1_03715 FINAL SINGLE POINT ENERGY -248.235386067312 Magnitude (Debye) : 3.86542 C -2.367061 -1.629931 -1.130442 H -1.631047 -0.809878 -1.014194 H -1.901508 -2.400753 -1.732754 H -2.731612 -1.922450 -0.133422 C -3.481033 -1.074985 -2.028224 O -3.262278 -0.580315 -3.105124 N -4.694591 -1.144852 -1.483387 H -4.864113 -1.653927 -0.619066 C -5.829248 -0.764090 -2.314549 H -5.925249 -1.585139 -3.024537 H -6.680992 -0.501432 -1.724828 H -5.528874 0.141146 -2.861192 NMA-30water-NPT-pos-1_03716 FINAL SINGLE POINT ENERGY -248.234072318818 Magnitude (Debye) : 3.91383 C -2.368043 -1.623536 -1.126477 H -1.632218 -0.797357 -1.018323 H -1.909474 -2.429996 -1.742249 H -2.736667 -1.945772 -0.137014 C -3.479646 -1.074800 -2.023650 O -3.258420 -0.576581 -3.100085 N -4.690046 -1.148753 -1.484735 H -4.872421 -1.656285 -0.611043 C -5.827098 -0.763780 -2.310036 H -5.916918 -1.587528 -3.022536 H -6.674680 -0.487425 -1.718464 H -5.520410 0.126544 -2.849385 NMA-30water-NPT-pos-1_03717 FINAL SINGLE POINT ENERGY -248.233021579002 Magnitude (Debye) : 3.98720 C -2.368927 -1.616785 -1.123218 H -1.636973 -0.791962 -1.022395 H -1.919426 -2.456211 -1.744079 H -2.738521 -1.967057 -0.149461 C -3.478169 -1.075441 -2.016442 O -3.254146 -0.572306 -3.096463 N -4.685917 -1.152818 -1.485650 H -4.877468 -1.653227 -0.608950 C -5.824037 -0.763520 -2.305849 H -5.916396 -1.587987 -3.020292 H -6.673614 -0.477845 -1.709483 H -5.511914 0.114000 -2.840528 NMA-30water-NPT-pos-1_03718 FINAL SINGLE POINT ENERGY -248.232945252510 Magnitude (Debye) : 4.07720 C -2.369554 -1.610231 -1.120968 H -1.644273 -0.793781 -1.025901 H -1.932618 -2.474261 -1.736089 H -2.737389 -1.985208 -0.168827 C -3.476462 -1.076725 -2.007034 O -3.249499 -0.567574 -3.094023 N -4.682353 -1.157079 -1.486001 H -4.878677 -1.644762 -0.613006 C -5.820240 -0.763502 -2.301825 H -5.923911 -1.586189 -3.017255 H -6.675972 -0.473471 -1.699168 H -5.502578 0.106781 -2.836541 NMA-30water-NPT-pos-1_03719 FINAL SINGLE POINT ENERGY -248.233351636446 Magnitude (Debye) : 4.17535 C -2.369908 -1.604317 -1.119983 H -1.651800 -0.801112 -1.028236 H -1.948939 -2.481532 -1.718311 H -2.734331 -1.999944 -0.191180 C -3.474403 -1.078380 -1.996071 O -3.244557 -0.562519 -3.092429 N -4.679452 -1.161466 -1.485881 H -4.876350 -1.632513 -0.620486 C -5.815955 -0.763748 -2.297834 H -5.939210 -1.582192 -3.013192 H -6.679169 -0.474865 -1.689230 H -5.492312 0.106266 -2.838062 NMA-30water-NPT-pos-1_03720 FINAL SINGLE POINT ENERGY -248.233262125356 Magnitude (Debye) : 4.27489 C -2.370092 -1.599354 -1.120422 H -1.656393 -0.810926 -1.028776 H -1.967063 -2.478049 -1.692805 H -2.730997 -2.011639 -0.211401 C -3.471916 -1.080074 -1.984318 O -3.239426 -0.557310 -3.091296 N -4.677257 -1.165838 -1.485576 H -4.871571 -1.619278 -0.626346 C -5.811410 -0.764087 -2.293862 H -5.961583 -1.576385 -3.008201 H -6.680793 -0.482070 -1.681153 H -5.481963 0.111353 -2.844104 NMA-30water-NPT-pos-1_03721 FINAL SINGLE POINT ENERGY -248.232413444805 Magnitude (Debye) : 4.37055 C -2.370282 -1.595456 -1.122243 H -1.654943 -0.819889 -1.026991 H -1.984585 -2.466606 -1.663457 H -2.729080 -2.020781 -0.224638 C -3.468981 -1.081458 -1.972573 O -3.234227 -0.552119 -3.090247 N -4.675768 -1.170050 -1.485433 H -4.865755 -1.607951 -0.625084 C -5.806766 -0.764240 -2.290018 H -5.989890 -1.569332 -3.002604 H -6.679265 -0.494456 -1.675712 H -5.473027 0.119111 -2.852457 NMA-30water-NPT-pos-1_03722 FINAL SINGLE POINT ENERGY -248.231160350692 Magnitude (Debye) : 4.45615 C -2.370667 -1.592485 -1.125093 H -1.645661 -0.825790 -1.022588 H -1.998228 -2.452691 -1.635565 H -2.729606 -2.027219 -0.228019 C -3.465640 -1.082192 -1.961584 O -3.229073 -0.547108 -3.088940 N -4.674975 -1.174058 -1.485646 H -4.859896 -1.599968 -0.613726 C -5.802127 -0.763943 -2.286494 H -6.022604 -1.561586 -2.996758 H -6.674165 -0.510730 -1.672741 H -5.467081 0.126126 -2.860544 NMA-30water-NPT-pos-1_03723 FINAL SINGLE POINT ENERGY -248.229931551332 Magnitude (Debye) : 4.52324 C -2.371357 -1.590075 -1.128309 H -1.629042 -0.828593 -1.015664 H -2.004478 -2.443382 -1.614776 H -2.732468 -2.029747 -0.221709 C -3.461987 -1.081977 -1.951992 O -3.224062 -0.542412 -3.087096 N -4.674872 -1.177973 -1.486108 H -4.854090 -1.594426 -0.593927 C -5.797556 -0.763050 -2.283511 H -6.057851 -1.553525 -2.990886 H -6.666242 -0.529075 -1.671151 H -5.465286 0.129704 -2.866192 NMA-30water-NPT-pos-1_03724 FINAL SINGLE POINT ENERGY -248.229291434602 Magnitude (Debye) : 4.56324 C -2.372281 -1.587847 -1.131112 H -1.607744 -0.830282 -1.006778 H -2.000937 -2.444314 -1.605077 H -2.736543 -2.026480 -0.208543 C -3.458150 -1.080579 -1.944293 O -3.219261 -0.538129 -3.084504 N -4.675424 -1.182011 -1.486475 H -4.847779 -1.588810 -0.571004 C -5.793101 -0.761567 -2.281259 H -6.093487 -1.545301 -2.984988 H -6.657114 -0.547400 -1.669173 H -5.468100 0.128560 -2.868104 NMA-30water-NPT-pos-1_03725 FINAL SINGLE POINT ENERGY -248.229442256658 Magnitude (Debye) : 4.57042 C -2.373116 -1.585729 -1.132904 H -1.585467 -0.833680 -0.996855 H -1.987848 -2.456069 -1.606857 H -2.740238 -2.015729 -0.192648 C -3.454270 -1.077842 -1.938816 O -3.214709 -0.534318 -3.081022 N -4.676520 -1.186376 -1.486378 H -4.840399 -1.580546 -0.550967 C -5.788837 -0.759642 -2.279843 H -6.127247 -1.536920 -2.978899 H -6.648656 -0.563655 -1.664862 H -5.475191 0.123078 -2.866063 NMA-30water-NPT-pos-1_03726 FINAL SINGLE POINT ENERGY -248.229919845453 Magnitude (Debye) : 4.54239 C -2.373353 -1.584028 -1.133404 H -1.565660 -0.841165 -0.986973 H -1.968278 -2.473761 -1.616981 H -2.742098 -1.996762 -0.177939 C -3.450487 -1.073701 -1.935720 O -3.210417 -0.530991 -3.076575 N -4.677961 -1.191181 -1.485594 H -4.831803 -1.568071 -0.538048 C -5.784908 -0.757533 -2.279223 H -6.156973 -1.528391 -2.972431 H -6.642199 -0.576155 -1.656752 H -5.485508 0.115271 -2.860950 NMA-30water-NPT-pos-1_03727 FINAL SINGLE POINT ENERGY -248.230452847439 Magnitude (Debye) : 4.47999 C -2.372476 -1.583201 -1.132609 H -1.550653 -0.853881 -0.978145 H -1.946681 -2.490306 -1.630776 H -2.741228 -1.970115 -0.167052 C -3.446924 -1.068192 -1.934991 O -3.206382 -0.528120 -3.071166 N -4.679489 -1.196431 -1.484132 H -4.822367 -1.551173 -0.533536 C -5.781567 -0.755549 -2.279185 H -6.180887 -1.519872 -2.965542 H -6.637914 -0.583795 -1.644416 H -5.497490 0.108408 -2.854544 NMA-30water-NPT-pos-1_03728 FINAL SINGLE POINT ENERGY -248.231259875103 Magnitude (Debye) : 4.38675 C -2.370131 -1.583608 -1.130704 H -1.541240 -0.871446 -0.971155 H -1.927299 -2.499785 -1.643912 H -2.737521 -1.937562 -0.160794 C -3.443688 -1.061454 -1.936437 O -3.202600 -0.525638 -3.064890 N -4.680830 -1.202024 -1.482249 H -4.812932 -1.530906 -0.535508 C -5.779152 -0.753980 -2.279384 H -6.197828 -1.511772 -2.958445 H -6.634770 -0.586100 -1.628629 H -5.509454 0.106130 -2.848967 NMA-30water-NPT-pos-1_03729 FINAL SINGLE POINT ENERGY -248.232409028149 Magnitude (Debye) : 4.27069 C -2.366198 -1.585421 -1.128020 H -1.536555 -0.891985 -0.966485 H -1.913305 -2.498894 -1.653257 H -2.731689 -1.901826 -0.158037 C -3.440867 -1.053724 -1.939700 O -3.199073 -0.523441 -3.057942 N -4.681743 -1.207784 -1.480424 H -4.804621 -1.509203 -0.539263 C -5.777998 -0.752990 -2.279443 H -6.207371 -1.504752 -2.951661 H -6.631067 -0.583134 -1.611054 H -5.520100 0.111039 -2.845780 NMA-30water-NPT-pos-1_03730 FINAL SINGLE POINT ENERGY -248.233811307322 Magnitude (Debye) : 4.14446 C -2.360805 -1.588625 -1.124977 H -1.534259 -0.912422 -0.964290 H -1.906518 -2.487156 -1.657089 H -2.725088 -1.866093 -0.156128 C -3.438522 -1.045324 -1.944267 O -3.195808 -0.521393 -3.050615 N -4.682043 -1.213516 -1.479228 H -4.798520 -1.488122 -0.538923 C -5.778333 -0.752523 -2.279074 H -6.209817 -1.499650 -2.945971 H -6.625200 -0.575377 -1.593685 H -5.528888 0.123376 -2.845134 NMA-30water-NPT-pos-1_03731 FINAL SINGLE POINT ENERGY -248.235188744943 Magnitude (Debye) : 4.02238 C -2.354284 -1.593026 -1.121976 H -1.531154 -0.929117 -0.964470 H -1.907286 -2.466843 -1.655193 H -2.719278 -1.833377 -0.151924 C -3.436687 -1.036640 -1.949494 O -3.192803 -0.519329 -3.043283 N -4.681635 -1.219074 -1.479098 H -4.795244 -1.468821 -0.530425 C -5.780220 -0.752301 -2.278138 H -6.206053 -1.497308 -2.942265 H -6.616247 -0.563596 -1.578321 H -5.536032 0.140765 -2.845675 NMA-30water-NPT-pos-1_03732 FINAL SINGLE POINT ENERGY -248.235732473525 Magnitude (Debye) : 3.91532 C -2.347109 -1.598220 -1.119232 H -1.524372 -0.938924 -0.966836 H -1.914371 -2.442918 -1.649007 H -2.715372 -1.805905 -0.143315 C -3.435362 -1.028095 -1.954649 O -3.190045 -0.517064 -3.036369 N -4.680522 -1.224416 -1.480127 H -4.794639 -1.450956 -0.514260 C -5.783555 -0.751932 -2.276627 H -6.197297 -1.498308 -2.941281 H -6.604278 -0.548736 -1.566191 H -5.542139 0.159271 -2.845269 NMA-30water-NPT-pos-1_03733 FINAL SINGLE POINT ENERGY -248.234846786318 Magnitude (Debye) : 3.82993 C -2.339797 -1.603543 -1.116637 H -1.512743 -0.940386 -0.971323 H -1.925001 -2.422711 -1.641648 H -2.713487 -1.784827 -0.130427 C -3.434506 -1.020110 -1.958976 O -3.187500 -0.514404 -3.030300 N -4.678784 -1.229570 -1.482065 H -4.795862 -1.433124 -0.495269 C -5.788100 -0.751063 -2.274619 H -6.184804 -1.502673 -2.943283 H -6.590386 -0.531824 -1.557739 H -5.547771 0.174922 -2.841980 NMA-30water-NPT-pos-1_03734 FINAL SINGLE POINT ENERGY -248.233274648315 Magnitude (Debye) : 3.76866 C -2.332785 -1.608139 -1.113793 H -1.497456 -0.934357 -0.978093 H -1.935594 -2.414375 -1.637154 H -2.712695 -1.770368 -0.115605 C -3.434032 -1.013061 -1.961782 O -3.185112 -0.511168 -3.025443 N -4.676541 -1.234564 -1.484512 H -4.797771 -1.413889 -0.479730 C -5.793516 -0.749493 -2.272249 H -6.169660 -1.509664 -2.947840 H -6.576512 -0.513875 -1.552589 H -5.553178 0.184852 -2.834720 NMA-30water-NPT-pos-1_03735 FINAL SINGLE POINT ENERGY -248.232809638181 Magnitude (Debye) : 3.73272 C -2.326292 -1.611252 -1.110294 H -1.481440 -0.923602 -0.987436 H -1.943549 -2.423378 -1.638343 H -2.711490 -1.762229 -0.102203 C -3.433808 -1.007243 -1.962536 O -3.182821 -0.507210 -3.022051 N -4.673926 -1.239384 -1.487127 H -4.799311 -1.392486 -0.472465 C -5.799415 -0.747219 -2.269676 H -6.152746 -1.517834 -2.953850 H -6.565075 -0.495847 -1.549701 H -5.558195 0.187858 -2.823506 NMA-30water-NPT-pos-1_03736 FINAL SINGLE POINT ENERGY -248.233673446944 Magnitude (Debye) : 3.72269 C -2.320252 -1.612592 -1.106053 H -1.468015 -0.911701 -0.999558 H -1.948956 -2.448953 -1.644490 H -2.708406 -1.759916 -0.093134 C -3.433658 -1.002839 -1.960953 O -3.180585 -0.502448 -3.020211 N -4.671070 -1.243962 -1.489725 H -4.799765 -1.368995 -0.475360 C -5.805415 -0.744424 -2.267040 H -6.134871 -1.525354 -2.959829 H -6.558419 -0.478671 -1.547780 H -5.562259 0.184560 -2.809446 NMA-30water-NPT-pos-1_03737 FINAL SINGLE POINT ENERGY -248.234357886137 Magnitude (Debye) : 3.73844 C -2.314417 -1.612400 -1.101376 H -1.459711 -0.901925 -1.014411 H -1.954218 -2.484417 -1.651551 H -2.702470 -1.762892 -0.089908 C -3.433387 -0.999907 -1.957050 O -3.178397 -0.496878 -3.019837 N -4.668111 -1.248195 -1.492323 H -4.798881 -1.344193 -0.486943 C -5.811217 -0.741418 -2.264411 H -6.116944 -1.530490 -2.964359 H -6.558176 -0.463342 -1.545846 H -5.564500 0.177257 -2.794562 NMA-30water-NPT-pos-1_03738 FINAL SINGLE POINT ENERGY -248.233849783378 Magnitude (Debye) : 3.77834 C -2.308562 -1.611188 -1.096786 H -1.457617 -0.896482 -1.031637 H -1.962105 -2.521037 -1.654704 H -2.693403 -1.770617 -0.092281 C -3.432791 -0.998375 -1.951137 O -3.176297 -0.490582 -3.020683 N -4.665191 -1.251974 -1.495114 H -4.796904 -1.319259 -0.502667 C -5.816647 -0.738554 -2.261749 H -6.100066 -1.532056 -2.966495 H -6.564776 -0.450999 -1.543721 H -5.563927 0.169409 -2.781377 NMA-30water-NPT-pos-1_03739 FINAL SINGLE POINT ENERGY -248.232600113139 Magnitude (Debye) : 3.83882 C -2.302616 -1.609502 -1.092839 H -1.461162 -0.896148 -1.050614 H -1.974370 -2.551380 -1.650458 H -2.681612 -1.782524 -0.098379 C -3.431675 -0.998061 -1.943763 O -3.174367 -0.483713 -3.022384 N -4.662460 -1.255212 -1.498393 H -4.794453 -1.295405 -0.516161 C -5.821644 -0.736117 -2.258934 H -6.085509 -1.529691 -2.966043 H -6.577362 -0.442869 -1.542131 H -5.559740 0.164564 -2.772227 NMA-30water-NPT-pos-1_03740 FINAL SINGLE POINT ENERGY -248.231662359045 Magnitude (Debye) : 3.91340 C -2.296691 -1.607811 -1.090008 H -1.468176 -0.900212 -1.070568 H -1.991426 -2.570663 -1.637346 H -2.667991 -1.797973 -0.105253 C -3.429867 -0.998695 -1.935624 O -3.172711 -0.476474 -3.024507 N -4.660079 -1.257865 -1.502368 H -4.792170 -1.273546 -0.521884 C -5.826203 -0.734204 -2.255835 H -6.074581 -1.523917 -2.963623 H -6.594143 -0.440051 -1.542372 H -5.551739 0.164931 -2.768399 NMA-30water-NPT-pos-1_03741 FINAL SINGLE POINT ENERGY -248.231308985936 Magnitude (Debye) : 3.99211 C -2.291060 -1.606476 -1.088599 H -1.475238 -0.906717 -1.090708 H -2.012516 -2.577026 -1.615889 H -2.653545 -1.816111 -0.109846 C -3.427231 -0.999964 -1.927457 O -3.171433 -0.469090 -3.026605 N -4.658223 -1.259935 -1.506958 H -4.790255 -1.254220 -0.518201 C -5.830287 -0.732677 -2.252401 H -6.068439 -1.515965 -2.960520 H -6.612971 -0.443233 -1.545733 H -5.540627 0.170357 -2.769573 NMA-30water-NPT-pos-1_03742 FINAL SINGLE POINT ENERGY -248.230777526077 Magnitude (Debye) : 4.06188 C -2.286097 -1.605697 -1.088665 H -1.478502 -0.913131 -1.110335 H -2.035937 -2.571640 -1.588436 H -2.638962 -1.835669 -0.110134 C -3.423685 -1.001543 -1.919944 O -3.170609 -0.461776 -3.028254 N -4.657062 -1.261440 -1.511742 H -4.788301 -1.237810 -0.508255 C -5.833785 -0.731223 -2.248698 H -6.067874 -1.507370 -2.958314 H -6.631887 -0.452506 -1.552974 H -5.527952 0.178534 -2.773980 NMA-30water-NPT-pos-1_03743 FINAL SINGLE POINT ENERGY -248.229397001028 Magnitude (Debye) : 4.11083 C -2.282178 -1.605420 -1.089956 H -1.474995 -0.917437 -1.128871 H -2.059256 -2.558866 -1.558989 H -2.624357 -1.854808 -0.105860 C -3.419221 -1.003127 -1.913642 O -3.170276 -0.454719 -3.029085 N -4.656706 -1.262396 -1.516136 H -4.785608 -1.224751 -0.497750 C -5.836513 -0.729507 -2.244903 H -6.073105 -1.499415 -2.958345 H -6.649504 -0.467308 -1.564014 H -5.515676 0.186231 -2.779165 NMA-30water-NPT-pos-1_03744 FINAL SINGLE POINT ENERGY -248.227380800978 Magnitude (Debye) : 4.13223 C -2.279550 -1.605258 -1.091973 H -1.463873 -0.919211 -1.145804 H -2.079650 -2.546006 -1.532767 H -2.609359 -1.871227 -0.098422 C -3.413918 -1.004457 -1.908947 O -3.170423 -0.448056 -3.028810 N -4.657171 -1.262805 -1.519626 H -4.781620 -1.215526 -0.491919 C -5.838264 -0.727315 -2.241282 H -6.083655 -1.492637 -2.961216 H -6.665196 -0.486521 -1.577878 H -5.505672 0.190631 -2.782826 NMA-30water-NPT-pos-1_03745 FINAL SINGLE POINT ENERGY -248.226105117446 Magnitude (Debye) : 4.12507 C -2.278242 -1.604602 -1.094143 H -1.446755 -0.919894 -1.160645 H -2.094549 -2.541419 -1.514993 H -2.593468 -1.882570 -0.090065 C -3.407961 -1.005340 -1.906093 O -3.171010 -0.441874 -3.027238 N -4.658375 -1.262674 -1.521908 H -4.776194 -1.210547 -0.493656 C -5.838877 -0.724637 -2.238154 H -6.098353 -1.486661 -2.966590 H -6.679053 -0.508662 -1.592900 H -5.499349 0.190169 -2.783373 NMA-30water-NPT-pos-1_03746 FINAL SINGLE POINT ENERGY -248.226763670256 Magnitude (Debye) : 4.09266 C -2.278051 -1.602991 -1.096062 H -1.426857 -0.922028 -1.172977 H -2.102549 -2.550329 -1.508837 H -2.576395 -1.886944 -0.082963 C -3.401632 -1.005657 -1.905162 O -3.171982 -0.436208 -3.024294 N -4.660155 -1.262018 -1.522942 H -4.769672 -1.210059 -0.502840 C -5.838301 -0.721652 -2.235836 H -6.115486 -1.480460 -2.973398 H -6.691583 -0.532141 -1.607131 H -5.497457 0.184890 -2.780199 NMA-30water-NPT-pos-1_03747 FINAL SINGLE POINT ENERGY -248.228558448620 Magnitude (Debye) : 4.04029 C -2.278599 -1.600476 -1.097662 H -1.407662 -0.928112 -1.182580 H -2.103970 -2.571161 -1.513922 H -2.558255 -1.883314 -0.078587 C -3.395289 -1.005366 -1.906108 O -3.173281 -0.431050 -3.020017 N -4.662294 -1.260876 -1.522949 H -4.762827 -1.214094 -0.516349 C -5.836633 -0.718675 -2.234552 H -6.133071 -1.472882 -2.980322 H -6.703200 -0.555504 -1.618847 H -5.500002 0.176506 -2.773755 NMA-30water-NPT-pos-1_03748 FINAL SINGLE POINT ENERGY -248.229769935142 Magnitude (Debye) : 3.97375 C -2.279443 -1.597587 -1.099173 H -1.391886 -0.939732 -1.189513 H -2.100464 -2.596651 -1.526991 H -2.539596 -1.871650 -0.077349 C -3.389325 -1.004492 -1.908772 O -3.174857 -0.426355 -3.014551 N -4.664554 -1.259299 -1.522350 H -4.756695 -1.222517 -0.528786 C -5.834133 -0.716093 -2.234374 H -6.149151 -1.463154 -2.986300 H -6.713746 -0.577577 -1.626954 H -5.506280 0.168199 -2.765436 NMA-30water-NPT-pos-1_03749 FINAL SINGLE POINT ENERGY -248.230198423860 Magnitude (Debye) : 3.89946 C -2.280200 -1.594991 -1.100968 H -1.380933 -0.957170 -1.194143 H -2.094149 -2.618289 -1.543861 H -2.521346 -1.852851 -0.078503 C -3.384135 -1.003119 -1.912885 O -3.176669 -0.422048 -3.008128 N -4.666701 -1.257351 -1.521620 H -4.752286 -1.235145 -0.534420 C -5.831175 -0.714281 -2.235201 H -6.162068 -1.451180 -2.990869 H -6.722322 -0.597481 -1.631132 H -5.515105 0.163992 -2.757188 NMA-30water-NPT-pos-1_03750 FINAL SINGLE POINT ENERGY -248.230920757943 Magnitude (Debye) : 3.82347 C -2.280613 -1.593238 -1.103431 H -1.374701 -0.979357 -1.197115 H -2.086987 -2.629608 -1.560820 H -2.504667 -1.828488 -0.080347 C -3.380081 -1.001382 -1.918064 O -3.178679 -0.418024 -3.001056 N -4.668539 -1.255086 -1.521068 H -4.750247 -1.251841 -0.530210 C -5.828154 -0.713507 -2.236822 H -6.170635 -1.437611 -2.994300 H -6.727544 -0.614575 -1.631666 H -5.525275 0.167487 -2.750729 NMA-30water-NPT-pos-1_03751 FINAL SINGLE POINT ENERGY -248.232430775832 Magnitude (Debye) : 3.75104 C -2.280577 -1.592684 -1.106871 H -1.371640 -1.004050 -1.199294 H -2.080523 -2.627271 -1.575149 H -2.490735 -1.800438 -0.080839 C -3.377460 -0.999454 -1.923811 O -3.180833 -0.414141 -2.993696 N -4.669906 -1.252547 -1.520676 H -4.750683 -1.272439 -0.517891 C -5.825357 -0.713812 -2.239008 H -6.174208 -1.423714 -2.997551 H -6.728054 -0.628400 -1.629140 H -5.536110 0.180287 -2.746623 NMA-30water-NPT-pos-1_03752 FINAL SINGLE POINT ENERGY -248.234204980711 Magnitude (Debye) : 3.68762 C -2.280135 -1.593483 -1.111435 H -1.369156 -1.028239 -1.201642 H -2.075809 -2.611148 -1.585268 H -2.480475 -1.770488 -0.078552 C -3.376491 -0.997547 -1.929530 O -3.183053 -0.410226 -2.986442 N -4.670670 -1.249773 -1.520164 H -4.753255 -1.296540 -0.503021 C -5.822891 -0.714961 -2.241592 H -6.172654 -1.411091 -3.002037 H -6.723009 -0.638684 -1.624152 H -5.547679 0.201055 -2.743840 NMA-30water-NPT-pos-1_03753 FINAL SINGLE POINT ENERGY -248.235541694472 Magnitude (Debye) : 3.63997 C -2.279429 -1.595553 -1.117043 H -1.364494 -1.048815 -1.205053 H -2.073326 -2.584286 -1.590875 H -2.474349 -1.740103 -0.073537 C -3.377308 -0.995888 -1.934577 O -3.185243 -0.406080 -2.979695 N -4.670719 -1.246801 -1.519197 H -4.757446 -1.323435 -0.491955 C -5.820698 -0.716521 -2.244486 H -6.166229 -1.401260 -3.009233 H -6.712387 -0.645392 -1.617161 H -5.560520 0.226041 -2.740232 NMA-30water-NPT-pos-1_03754 FINAL SINGLE POINT ENERGY -248.235965050374 Magnitude (Debye) : 3.61557 C -2.278626 -1.598522 -1.123372 H -1.355967 -1.063383 -1.210171 H -2.072880 -2.552946 -1.593145 H -2.472288 -1.710434 -0.067505 C -3.379965 -0.994695 -1.938349 O -3.187313 -0.401504 -2.973832 N -4.669977 -1.243663 -1.517567 H -4.762780 -1.352266 -0.489313 C -5.818635 -0.718023 -2.247662 H -6.155384 -1.395201 -3.020137 H -6.697077 -0.648791 -1.608446 H -5.575116 0.250612 -2.733528 NMA-30water-NPT-pos-1_03755 FINAL SINGLE POINT ENERGY -248.235595872012 Magnitude (Debye) : 3.62048 C -2.277843 -1.601705 -1.129921 H -1.343915 -1.070882 -1.217295 H -2.073553 -2.526107 -1.594729 H -2.473780 -1.682490 -0.063150 C -3.384433 -0.994139 -1.940387 O -3.189211 -0.396329 -2.969161 N -4.668422 -1.240378 -1.515269 H -4.768967 -1.382320 -0.496802 C -5.816562 -0.719115 -2.251138 H -6.140585 -1.393003 -3.034809 H -6.678738 -0.649478 -1.598182 H -5.591535 0.270734 -2.722161 NMA-30water-NPT-pos-1_03756 FINAL SINGLE POINT ENERGY -248.235362005508 Magnitude (Debye) : 3.65867 C -2.277109 -1.604265 -1.136166 H -1.330699 -1.071694 -1.226431 H -2.074035 -2.513216 -1.598876 H -2.478062 -1.657296 -0.063052 C -3.390598 -0.994307 -1.940463 O -3.190941 -0.390448 -2.965872 N -4.666099 -1.236937 -1.512512 H -4.775979 -1.413327 -0.513000 C -5.814398 -0.719639 -2.254952 H -6.122244 -1.393804 -3.052208 H -6.659459 -0.648367 -1.586576 H -5.609306 0.283902 -2.705659 NMA-30water-NPT-pos-1_03757 FINAL SINGLE POINT ENERGY -248.236052353826 Magnitude (Debye) : 3.73127 C -2.276346 -1.605608 -1.141804 H -1.319723 -1.067236 -1.237435 H -2.073534 -2.519685 -1.607302 H -2.484314 -1.635921 -0.068711 C -3.398241 -0.995179 -1.938628 O -3.192559 -0.383839 -2.964012 N -4.663116 -1.233297 -1.509680 H -4.784087 -1.445680 -0.533771 C -5.812141 -0.719640 -2.259122 H -6.100798 -1.396085 -3.070471 H -6.641301 -0.646639 -1.574062 H -5.627471 0.289574 -2.684702 NMA-30water-NPT-pos-1_03758 FINAL SINGLE POINT ENERGY -248.236667593034 Magnitude (Debye) : 3.83729 C -2.275381 -1.605722 -1.146937 H -1.314212 -1.059368 -1.250142 H -2.072578 -2.543374 -1.618413 H -2.491812 -1.619402 -0.080014 C -3.407032 -0.996628 -1.935195 O -3.194168 -0.376570 -2.963470 N -4.659642 -1.229382 -1.507223 H -4.793778 -1.480425 -0.553617 C -5.809852 -0.719331 -2.263590 H -6.076841 -1.398161 -3.087487 H -6.625857 -0.645650 -1.561475 H -5.644705 0.289274 -2.660970 NMA-30water-NPT-pos-1_03759 FINAL SINGLE POINT ENERGY -248.235780215959 Magnitude (Debye) : 3.97247 C -2.274027 -1.605089 -1.151991 H -1.316285 -1.049847 -1.264417 H -2.072661 -2.576181 -1.628143 H -2.500013 -1.608587 -0.095210 C -3.416524 -0.998438 -1.930671 O -3.195883 -0.368780 -2.964006 N -4.655908 -1.225119 -1.505464 H -4.805453 -1.518764 -0.568212 C -5.807625 -0.719032 -2.268181 H -6.051197 -1.398652 -3.101496 H -6.614026 -0.646807 -1.550089 H -5.659518 0.286337 -2.636823 NMA-30water-NPT-pos-1_03760 FINAL SINGLE POINT ENERGY -248.233344679962 Magnitude (Debye) : 4.12687 C -2.272198 -1.604335 -1.157486 H -1.326478 -1.039914 -1.280158 H -2.075220 -2.608716 -1.632367 H -2.508549 -1.603982 -0.111380 C -3.426164 -1.000337 -1.925663 O -3.197813 -0.360651 -2.965294 N -4.652214 -1.220499 -1.504405 H -4.818963 -1.561082 -0.576984 C -5.805532 -0.719083 -2.272614 H -6.024897 -1.396791 -3.111544 H -6.606050 -0.651390 -1.541461 H -5.670517 0.285021 -2.614754 NMA-30water-NPT-pos-1_03761 FINAL SINGLE POINT ENERGY -248.230386011635 Magnitude (Debye) : 4.28473 C -2.269970 -1.603992 -1.163828 H -1.343611 -1.030058 -1.297283 H -2.081006 -2.633563 -1.628475 H -2.517117 -1.605658 -0.125380 C -3.435329 -1.002037 -1.920787 O -3.200030 -0.352376 -2.966967 N -4.648927 -1.215631 -1.503712 H -4.833354 -1.606232 -0.583440 C -5.803580 -0.719706 -2.276558 H -5.999070 -1.392544 -3.117703 H -6.601747 -0.660374 -1.537118 H -5.676713 0.288903 -2.596690 NMA-30water-NPT-pos-1_03762 FINAL SINGLE POINT ENERGY -248.228093434667 Magnitude (Debye) : 4.42780 C -2.267596 -1.604423 -1.171190 H -1.364985 -1.019952 -1.315719 H -2.089982 -2.646365 -1.615729 H -2.525275 -1.613234 -0.135022 C -3.443381 -1.003270 -1.916608 O -3.202568 -0.344130 -2.968672 N -4.646444 -1.210712 -1.502891 H -4.847121 -1.651810 -0.592850 C -5.801692 -0.720887 -2.279720 H -5.974815 -1.386562 -3.121077 H -6.600810 -0.674274 -1.538227 H -5.677764 0.299117 -2.583428 NMA-30water-NPT-pos-1_03763 FINAL SINGLE POINT ENERGY -248.227016285017 Magnitude (Debye) : 4.53960 C -2.265466 -1.605804 -1.179462 H -1.386972 -1.008661 -1.335374 H -2.101429 -2.645995 -1.595140 H -2.532261 -1.625880 -0.139935 C -3.449749 -1.003812 -1.913602 O -3.205431 -0.336060 -2.970098 N -4.645126 -1.205958 -1.501503 H -4.858734 -1.695113 -0.609572 C -5.799729 -0.722339 -2.281892 H -5.953057 -1.379938 -3.123524 H -6.603035 -0.693084 -1.545357 H -5.674032 0.313712 -2.574563 NMA-30water-NPT-pos-1_03764 FINAL SINGLE POINT ENERGY -248.227024864262 Magnitude (Debye) : 4.60806 C -2.264023 -1.608084 -1.188285 H -1.406058 -0.995199 -1.356038 H -2.114055 -2.634684 -1.569292 H -2.537012 -1.642325 -0.141548 C -3.454015 -1.003500 -1.912139 O -3.208615 -0.328278 -2.971002 N -4.645245 -1.201540 -1.499297 H -4.867122 -1.734111 -0.635577 C -5.797543 -0.723633 -2.282994 H -5.934420 -1.373806 -3.127106 H -6.608440 -0.716313 -1.558392 H -5.666435 0.328655 -2.568936 NMA-30water-NPT-pos-1_03765 FINAL SINGLE POINT ENERGY -248.227392561694 Magnitude (Debye) : 4.62698 C -2.263640 -1.610906 -1.197153 H -1.420055 -0.979344 -1.377237 H -2.126106 -2.618161 -1.542129 H -2.538417 -1.660911 -0.142247 C -3.455989 -1.002242 -1.912470 O -3.212124 -0.320856 -2.971226 N -4.646930 -1.197532 -1.496256 H -4.871955 -1.768113 -0.670072 C -5.795029 -0.724378 -2.283081 H -5.919130 -1.368843 -3.133366 H -6.617240 -0.743104 -1.576628 H -5.656219 0.339639 -2.565213 NMA-30water-NPT-pos-1_03766 FINAL SINGLE POINT ENERGY -248.227734096708 Magnitude (Debye) : 4.59714 C -2.264526 -1.613596 -1.205555 H -1.428780 -0.962226 -1.398131 H -2.135573 -2.605051 -1.518439 H -2.535651 -1.679739 -0.144278 C -3.455737 -1.000019 -1.914729 O -3.215977 -0.313830 -2.970694 N -4.650144 -1.193891 -1.492585 H -4.873739 -1.798156 -0.709759 C -5.792177 -0.724363 -2.282348 H -5.907013 -1.364916 -3.142755 H -6.629644 -0.772359 -1.599034 H -5.644723 0.343557 -2.562285 NMA-30water-NPT-pos-1_03767 FINAL SINGLE POINT ENERGY -248.228747033681 Magnitude (Debye) : 4.52643 C -2.266696 -1.615388 -1.213131 H -1.433698 -0.946216 -1.417607 H -2.140667 -2.604014 -1.502613 H -2.528413 -1.696925 -0.148965 C -3.453564 -0.996883 -1.918914 O -3.220199 -0.307205 -2.969412 N -4.654685 -1.190454 -1.488650 H -4.873649 -1.826946 -0.749713 C -5.789082 -0.723614 -2.281085 H -5.897560 -1.361105 -3.154522 H -6.645516 -0.802837 -1.624578 H -5.633185 0.339293 -2.559470 NMA-30water-NPT-pos-1_03768 FINAL SINGLE POINT ENERGY -248.231109486676 Magnitude (Debye) : 4.42677 C -2.269979 -1.615864 -1.219794 H -1.436860 -0.934156 -1.434541 H -2.140494 -2.618666 -1.497022 H -2.516981 -1.710881 -0.156421 C -3.449944 -0.992957 -1.924886 O -3.224798 -0.300953 -2.967448 N -4.660222 -1.187002 -1.484832 H -4.873019 -1.857883 -0.785139 C -5.785932 -0.722368 -2.279598 H -5.890030 -1.356089 -3.167143 H -6.664057 -0.833176 -1.652486 H -5.622582 0.327980 -2.556567 NMA-30water-NPT-pos-1_03769 FINAL SINGLE POINT ENERGY -248.233627122341 Magnitude (Debye) : 4.30890 C -2.274069 -1.615248 -1.225745 H -1.439903 -0.928464 -1.448081 H -2.135436 -2.644707 -1.501368 H -2.502123 -1.720540 -0.165649 C -3.445439 -0.988429 -1.932349 O -3.229741 -0.295011 -2.964924 N -4.666359 -1.183398 -1.481350 H -4.872583 -1.893042 -0.813623 C -5.782962 -0.721020 -2.278131 H -5.883563 -1.348673 -3.178978 H -6.683714 -0.861904 -1.682259 H -5.613516 0.312868 -2.553826 NMA-30water-NPT-pos-1_03770 FINAL SINGLE POINT ENERGY -248.234708831157 Magnitude (Debye) : 4.17946 C -2.278602 -1.614193 -1.231341 H -1.443496 -0.930501 -1.457824 H -2.126865 -2.672881 -1.513636 H -2.484927 -1.725450 -0.174907 C -3.440624 -0.983541 -1.940863 O -3.234937 -0.289278 -2.962008 N -4.672702 -1.179714 -1.478165 H -4.872042 -1.931411 -0.836247 C -5.780415 -0.720032 -2.276836 H -5.877280 -1.338194 -3.188869 H -6.702466 -0.887494 -1.713482 H -5.606210 0.298673 -2.551810 NMA-30water-NPT-pos-1_03771 FINAL SINGLE POINT ENERGY -248.234321285761 Magnitude (Debye) : 4.04330 C -2.283248 -1.613398 -1.236942 H -1.447208 -0.940301 -1.463883 H -2.116534 -2.694012 -1.531385 H -2.466621 -1.725721 -0.182256 C -3.436037 -0.978578 -1.949874 O -3.240258 -0.283612 -2.958919 N -4.678882 -1.176211 -1.475058 H -4.870382 -1.969191 -0.856412 C -5.778485 -0.719804 -2.275795 H -5.870368 -1.324704 -3.196484 H -6.718371 -0.908512 -1.745537 H -5.600674 0.290181 -2.551066 NMA-30water-NPT-pos-1_03772 FINAL SINGLE POINT ENERGY -248.233821121720 Magnitude (Debye) : 3.90703 C -2.287770 -1.613397 -1.242804 H -1.449631 -0.956602 -1.466855 H -2.106142 -2.701840 -1.552431 H -2.448381 -1.721857 -0.186264 C -3.432150 -0.973844 -1.958768 O -3.245558 -0.277842 -2.955915 N -4.684561 -1.173197 -1.471797 H -4.866597 -2.001816 -0.877615 C -5.777270 -0.720510 -2.275074 H -5.862138 -1.308928 -3.202399 H -6.730144 -0.923833 -1.777404 H -5.597002 0.290345 -2.551648 NMA-30water-NPT-pos-1_03773 FINAL SINGLE POINT ENERGY -248.234290014221 Magnitude (Debye) : 3.77968 C -2.292036 -1.614509 -1.249022 H -1.448768 -0.977164 -1.467705 H -2.097128 -2.693690 -1.575082 H -2.431220 -1.714583 -0.186617 C -3.429357 -0.969625 -1.966945 O -3.250706 -0.271784 -2.953271 N -4.689440 -1.170902 -1.468248 H -4.860206 -2.025892 -0.901961 C -5.776748 -0.722007 -2.274776 H -5.852076 -1.292052 -3.207910 H -6.737569 -0.932839 -1.807637 H -5.595620 0.298924 -2.552800 NMA-30water-NPT-pos-1_03774 FINAL SINGLE POINT ENERGY -248.235570453185 Magnitude (Debye) : 3.67029 C -2.296000 -1.616812 -1.255530 H -1.442730 -0.999365 -1.467525 H -2.090535 -2.670450 -1.598269 H -2.415952 -1.704735 -0.184347 C -3.427966 -0.966156 -1.973899 O -3.255610 -0.265270 -2.951251 N -4.693291 -1.169401 -1.464422 H -4.851393 -2.040277 -0.929695 C -5.776798 -0.723877 -2.275055 H -5.839876 -1.275384 -3.214610 H -6.741605 -0.935540 -1.834512 H -5.597242 0.312765 -2.553094 NMA-30water-NPT-pos-1_03775 FINAL SINGLE POINT ENERGY -248.236580769342 Magnitude (Debye) : 3.58543 C -2.299641 -1.620096 -1.262131 H -1.430636 -1.020930 -1.467238 H -2.086864 -2.636529 -1.621744 H -2.403228 -1.693248 -0.181494 C -3.428189 -0.963575 -1.979284 O -3.260238 -0.258181 -2.950067 N -4.695981 -1.168597 -1.460471 H -4.840951 -2.046463 -0.959312 C -5.777253 -0.725603 -2.276102 H -5.825477 -1.259983 -3.223791 H -6.744099 -0.932548 -1.856328 H -5.602566 0.327441 -2.550958 NMA-30water-NPT-pos-1_03776 FINAL SINGLE POINT ENERGY -248.236267602029 Magnitude (Debye) : 3.52875 C -2.302914 -1.623817 -1.268554 H -1.413293 -1.040472 -1.467382 H -2.085913 -2.599679 -1.646319 H -2.393577 -1.681187 -0.180386 C -3.430133 -0.961895 -1.982953 O -3.264608 -0.250468 -2.949845 N -4.697467 -1.168225 -1.456660 H -4.830101 -2.048398 -0.987993 C -5.777965 -0.726741 -2.278104 H -5.809090 -1.246361 -3.235881 H -6.747111 -0.924921 -1.871777 H -5.611946 0.339004 -2.545205 NMA-30water-NPT-pos-1_03777 FINAL SINGLE POINT ENERGY -248.234975115922 Magnitude (Debye) : 3.50205 C -2.305736 -1.627187 -1.274517 H -1.393169 -1.057549 -1.468091 H -2.086820 -2.569693 -1.673776 H -2.387413 -1.669757 -0.182879 C -3.433786 -0.960997 -1.984950 O -3.268776 -0.242172 -2.950599 N -4.697790 -1.167927 -1.453299 H -4.820185 -2.051412 -1.012445 C -5.778845 -0.727024 -2.281203 H -5.791222 -1.234399 -3.250186 H -6.752029 -0.913923 -1.880293 H -5.625209 0.345080 -2.535323 NMA-30water-NPT-pos-1_03778 FINAL SINGLE POINT ENERGY -248.234323039509 Magnitude (Debye) : 3.50544 C -2.307970 -1.629470 -1.279834 H -1.373624 -1.072330 -1.469279 H -2.088681 -2.554888 -1.705829 H -2.385014 -1.660252 -0.189788 C -3.439003 -0.960648 -1.985466 O -3.272801 -0.233412 -2.952223 N -4.697055 -1.167401 -1.450634 H -4.812234 -2.059907 -1.030177 C -5.779878 -0.726394 -2.285439 H -5.772662 -1.223495 -3.265076 H -6.758884 -0.900830 -1.882239 H -5.641615 0.345318 -2.521540 NMA-30water-NPT-pos-1_03779 FINAL SINGLE POINT ENERGY -248.234638637550 Magnitude (Debye) : 3.53598 C -2.309408 -1.630379 -1.284579 H -1.357906 -1.085173 -1.470834 H -2.091559 -2.557610 -1.742156 H -2.386514 -1.653969 -0.200609 C -3.445511 -0.960541 -1.984794 O -3.276727 -0.224365 -2.954510 N -4.695419 -1.166582 -1.448762 H -4.806618 -2.074751 -1.040621 C -5.781103 -0.724976 -2.290712 H -5.754411 -1.212853 -3.278553 H -6.766294 -0.886864 -1.878814 H -5.659936 0.341405 -2.504724 NMA-30water-NPT-pos-1_03780 FINAL SINGLE POINT ENERGY -248.234263296228 Magnitude (Debye) : 3.58772 C -2.309806 -1.630193 -1.289143 H -1.348369 -1.096316 -1.472755 H -2.096762 -2.573200 -1.779473 H -2.391900 -1.652084 -0.213592 C -3.452922 -0.960340 -1.983269 O -3.280570 -0.215237 -2.957181 N -4.693073 -1.165678 -1.447622 H -4.803040 -2.092693 -1.045117 C -5.782558 -0.723016 -2.296777 H -5.737548 -1.201779 -3.288902 H -6.772069 -0.873228 -1.871722 H -5.678644 0.336657 -2.486180 NMA-30water-NPT-pos-1_03781 FINAL SINGLE POINT ENERGY -248.232403187716 Magnitude (Debye) : 3.65388 C -2.309005 -1.629484 -1.294085 H -1.346013 -1.105691 -1.475186 H -2.105951 -2.593589 -1.812927 H -2.401018 -1.655531 -0.226269 C -3.460768 -0.959725 -1.981245 O -3.284327 -0.206239 -2.959932 N -4.690236 -1.165033 -1.447078 H -4.800853 -2.108402 -1.045827 C -5.784239 -0.720791 -2.303271 H -5.723089 -1.189891 -3.295225 H -6.774112 -0.861144 -1.862755 H -5.696173 0.335058 -2.467338 NMA-30water-NPT-pos-1_03782 FINAL SINGLE POINT ENERGY -248.230229729683 Magnitude (Debye) : 3.72837 C -2.307039 -1.628817 -1.299894 H -1.350304 -1.112817 -1.478400 H -2.120176 -2.611326 -1.838151 H -2.413556 -1.664893 -0.236412 C -3.468546 -0.958411 -1.979073 O -3.287994 -0.197562 -2.962476 N -4.687146 -1.164948 -1.447009 H -4.799427 -2.117103 -1.044607 C -5.786084 -0.718475 -2.309782 H -5.711849 -1.177216 -3.297731 H -6.771169 -0.851830 -1.853436 H -5.711203 0.339728 -2.449401 NMA-30water-NPT-pos-1_03783 FINAL SINGLE POINT ENERGY -248.229115745022 Magnitude (Debye) : 3.80537 C -2.304175 -1.628626 -1.306818 H -1.359252 -1.116804 -1.482750 H -2.139551 -2.621437 -1.852410 H -2.428972 -1.680327 -0.243086 C -3.475768 -0.956168 -1.977101 O -3.291582 -0.189369 -2.964570 N -4.684065 -1.165579 -1.447358 H -4.798383 -2.116180 -1.042440 C -5.787981 -0.716038 -2.315897 H -5.704356 -1.164178 -3.297743 H -6.763222 -0.846401 -1.844797 H -5.722853 0.351435 -2.433144 NMA-30water-NPT-pos-1_03784 FINAL SINGLE POINT ENERGY -248.229284172465 Magnitude (Debye) : 3.87840 C -2.300874 -1.629189 -1.314817 H -1.369839 -1.116517 -1.488571 H -2.163337 -2.621787 -1.854907 H -2.446422 -1.701474 -0.247191 C -3.482005 -0.952826 -1.975662 O -3.295133 -0.181785 -2.966033 N -4.681277 -1.166895 -1.448155 H -4.797703 -2.105711 -1.039284 C -5.789794 -0.713232 -2.321260 H -5.700828 -1.151462 -3.297395 H -6.751517 -0.845760 -1.837291 H -5.730719 0.368181 -2.418936 NMA-30water-NPT-pos-1_03785 FINAL SINGLE POINT ENERGY -248.229985859027 Magnitude (Debye) : 3.94060 C -2.297703 -1.630598 -1.323594 H -1.378908 -1.110991 -1.496029 H -2.190130 -2.613083 -1.846812 H -2.464746 -1.727397 -0.251077 C -3.486914 -0.948280 -1.975058 O -3.298712 -0.174893 -2.966748 N -4.679053 -1.168687 -1.449516 H -4.797747 -2.088406 -1.034098 C -5.791383 -0.709695 -2.325596 H -5.701219 -1.139751 -3.298978 H -6.738256 -0.850498 -1.830855 H -5.734803 0.386167 -2.406931 NMA-30water-NPT-pos-1_03786 FINAL SINGLE POINT ENERGY -248.230471280157 Magnitude (Debye) : 3.98640 C -2.295188 -1.632701 -1.332697 H -1.384364 -1.100031 -1.504953 H -2.218072 -2.598939 -1.831257 H -2.482589 -1.756594 -0.257478 C -3.490260 -0.942497 -1.975514 O -3.302391 -0.168731 -2.966659 N -4.677618 -1.170598 -1.451633 H -4.799146 -2.068943 -1.025041 C -5.792617 -0.705109 -2.328752 H -5.705322 -1.129391 -3.304071 H -6.725984 -0.860817 -1.825127 H -5.735420 0.401385 -2.397207 NMA-30water-NPT-pos-1_03787 FINAL SINGLE POINT ENERGY -248.230536081075 Magnitude (Debye) : 4.01326 C -2.293682 -1.635037 -1.341622 H -1.386045 -1.084719 -1.514745 H -2.245115 -2.585672 -1.813098 H -2.498615 -1.787146 -0.268404 C -3.491911 -0.935533 -1.977140 O -3.306220 -0.163287 -2.965765 N -4.677109 -1.172236 -1.454718 H -4.802547 -2.052328 -1.010089 C -5.793400 -0.699326 -2.330702 H -5.712866 -1.120147 -3.312828 H -6.716767 -0.876459 -1.819813 H -5.733090 0.410904 -2.389804 NMA-30water-NPT-pos-1_03788 FINAL SINGLE POINT ENERGY -248.230835278702 Magnitude (Debye) : 4.02135 C -2.293310 -1.636928 -1.349934 H -1.385620 -1.067394 -1.524472 H -2.269389 -2.580842 -1.797962 H -2.511728 -1.816963 -0.284417 C -3.491833 -0.927542 -1.979893 O -3.310200 -0.158495 -2.964114 N -4.677559 -1.173341 -1.458915 H -4.808206 -2.041397 -0.988189 C -5.793685 -0.692415 -2.331510 H -5.723515 -1.111218 -3.323884 H -6.711454 -0.896627 -1.815057 H -5.728452 0.413575 -2.384689 NMA-30water-NPT-pos-1_03789 FINAL SINGLE POINT ENERGY -248.231896665256 Magnitude (Debye) : 4.01176 C -2.294006 -1.637783 -1.357420 H -1.385573 -1.051056 -1.533130 H -2.289509 -2.589678 -1.790290 H -2.521238 -1.844102 -0.304420 C -3.490080 -0.918779 -1.983571 O -3.314278 -0.154235 -2.961802 N -4.678908 -1.173906 -1.464215 H -4.815687 -2.035069 -0.960329 C -5.793500 -0.684667 -2.331276 H -5.736804 -1.101538 -3.334936 H -6.709408 -0.919927 -1.811585 H -5.722175 0.410280 -2.381723 NMA-30water-NPT-pos-1_03790 FINAL SINGLE POINT ENERGY -248.232920895067 Magnitude (Debye) : 3.98560 C -2.295619 -1.637472 -1.364199 H -1.388017 -1.038534 -1.539914 H -2.304559 -2.611319 -1.791520 H -2.526929 -1.867066 -0.325918 C -3.486798 -0.909594 -1.987833 O -3.318355 -0.150331 -2.958982 N -4.681020 -1.174139 -1.470454 H -4.823953 -2.029113 -0.929481 C -5.792944 -0.676544 -2.330084 H -5.752061 -1.090173 -3.343642 H -6.708899 -0.944451 -1.810496 H -5.714903 0.403814 -2.380649 NMA-30water-NPT-pos-1_03791 FINAL SINGLE POINT ENERGY -248.232875696791 Magnitude (Debye) : 3.94513 C -2.298007 -1.636361 -1.370648 H -1.393910 -1.031807 -1.544386 H -2.313901 -2.638974 -1.800218 H -2.529018 -1.884979 -0.345662 C -3.482222 -0.900410 -1.992245 O -3.322304 -0.146567 -2.955871 N -4.683696 -1.174297 -1.477401 H -4.831801 -2.018641 -0.899422 C -5.792161 -0.668596 -2.327999 H -5.768392 -1.076629 -3.348373 H -6.707925 -0.968008 -1.812803 H -5.707225 0.398273 -2.381080 NMA-30water-NPT-pos-1_03792 FINAL SINGLE POINT ENERGY -248.232154867234 Magnitude (Debye) : 3.89482 C -2.301096 -1.635054 -1.377198 H -1.402785 -1.031640 -1.546531 H -2.317175 -2.663825 -1.813746 H -2.528004 -1.897549 -0.360566 C -3.476680 -0.891682 -1.996343 O -3.326007 -0.142700 -2.952736 N -4.686701 -1.174556 -1.484853 H -4.838305 -2.000209 -0.873385 C -5.791314 -0.661319 -2.325084 H -5.784750 -1.060979 -3.348629 H -6.705054 -0.988483 -1.818982 H -5.699718 0.397768 -2.382497 NMA-30water-NPT-pos-1_03793 FINAL SINGLE POINT ENERGY -248.231997535283 Magnitude (Debye) : 3.84236 C -2.304892 -1.634137 -1.384143 H -1.412833 -1.037514 -1.546718 H -2.314428 -2.678601 -1.829641 H -2.524462 -1.904837 -0.368690 C -3.470579 -0.883849 -1.999695 O -3.329373 -0.138486 -2.949885 N -4.689793 -1.174957 -1.492701 H -4.843066 -1.972745 -0.853166 C -5.790555 -0.654994 -2.321429 H -5.800043 -1.043807 -3.345114 H -6.699981 -1.004194 -1.828706 H -5.693040 0.404710 -2.384233 NMA-30water-NPT-pos-1_03794 FINAL SINGLE POINT ENERGY -248.232858997589 Magnitude (Debye) : 3.79672 C -2.309456 -1.634069 -1.391552 H -1.421325 -1.047857 -1.545586 H -2.306174 -2.679077 -1.846164 H -2.518863 -1.906998 -0.369901 C -3.464375 -0.877277 -2.001968 O -3.332346 -0.133709 -2.947614 N -4.692736 -1.175404 -1.500960 H -4.846289 -1.937662 -0.838622 C -5.789983 -0.649583 -2.317165 H -5.813234 -1.026030 -3.339508 H -6.693704 -1.014139 -1.840802 H -5.688006 0.418619 -2.385456 NMA-30water-NPT-pos-1_03795 FINAL SINGLE POINT ENERGY -248.234194145725 Magnitude (Debye) : 3.76710 C -2.314838 -1.635116 -1.399270 H -1.425415 -1.060569 -1.543848 H -2.293342 -2.664369 -1.862445 H -2.511544 -1.904166 -0.365867 C -3.458529 -0.872210 -2.002963 O -3.334897 -0.128209 -2.946165 N -4.695302 -1.175685 -1.509770 H -4.848704 -1.898473 -0.827527 C -5.789625 -0.644758 -2.312470 H -5.823433 -1.008637 -3.333991 H -6.688297 -1.018089 -1.853440 H -5.685518 0.436411 -2.385239 NMA-30water-NPT-pos-1_03796 FINAL SINGLE POINT ENERGY -248.235409029583 Magnitude (Debye) : 3.76154 C -2.320978 -1.637273 -1.406965 H -1.423233 -1.073738 -1.542065 H -2.277131 -2.636948 -1.878600 H -2.502795 -1.896557 -0.359405 C -3.453451 -0.868733 -2.002642 O -3.337005 -0.121907 -2.945676 N -4.697268 -1.175537 -1.519345 H -4.851319 -1.859763 -0.816081 C -5.789445 -0.640051 -2.307558 H -5.829951 -0.992415 -3.330562 H -6.686285 -1.016453 -1.864546 H -5.686360 0.453913 -2.382704 NMA-30water-NPT-pos-1_03797 FINAL SINGLE POINT ENERGY -248.236101046232 Magnitude (Debye) : 3.78453 C -2.327630 -1.640190 -1.414198 H -1.414821 -1.086232 -1.540496 H -2.258789 -2.602530 -1.895895 H -2.492981 -1.884673 -0.353554 C -3.449465 -0.866757 -2.001127 O -3.338637 -0.114815 -2.946157 N -4.698431 -1.174771 -1.529845 H -4.854981 -1.825304 -0.800538 C -5.789390 -0.635030 -2.302663 H -5.832346 -0.977733 -3.330351 H -6.689679 -1.009937 -1.872373 H -5.690979 0.467486 -2.377194 NMA-30water-NPT-pos-1_03798 FINAL SINGLE POINT ENERGY -248.236111590085 Magnitude (Debye) : 3.83495 C -2.334368 -1.643202 -1.420495 H -1.402246 -1.097779 -1.539119 H -2.239340 -2.569258 -1.916669 H -2.482609 -1.869465 -0.350752 C -3.446783 -0.866036 -1.998682 O -3.339746 -0.107028 -2.947500 N -4.698641 -1.173407 -1.541207 H -4.859841 -1.796118 -0.779567 C -5.789459 -0.629423 -2.298016 H -5.830464 -0.964476 -3.333234 H -6.699022 -0.999151 -1.876033 H -5.699366 0.475054 -2.368383 NMA-30water-NPT-pos-1_03799 FINAL SINGLE POINT ENERGY -248.235543639674 Magnitude (Debye) : 3.90481 C -2.340671 -1.645570 -1.425454 H -1.388785 -1.108554 -1.537807 H -2.219486 -2.545190 -1.943408 H -2.472327 -1.852368 -0.352289 C -3.445504 -0.866207 -1.995677 O -3.340272 -0.098707 -2.949500 N -4.697837 -1.171694 -1.553075 H -4.865162 -1.770192 -0.755402 C -5.789754 -0.623162 -2.293819 H -5.824472 -0.952144 -3.337938 H -6.712977 -0.984417 -1.875698 H -5.711057 0.476525 -2.356306 NMA-30water-NPT-pos-1_03800 FINAL SINGLE POINT ENERGY -248.234595321544 Magnitude (Debye) : 3.98198 C -2.346019 -1.646846 -1.428932 H -1.377759 -1.118681 -1.536506 H -2.199955 -2.534361 -1.976747 H -2.462888 -1.835236 -0.358034 C -3.445624 -0.866840 -1.992556 O -3.340158 -0.090054 -2.951911 N -4.696052 -1.169981 -1.564903 H -4.869671 -1.744206 -0.732590 C -5.790454 -0.616363 -2.290229 H -5.814869 -0.940059 -3.342573 H -6.728771 -0.965928 -1.872372 H -5.725211 0.473765 -2.341318 NMA-30water-NPT-pos-1_03801 FINAL SINGLE POINT ENERGY -248.233050389464 Magnitude (Debye) : 4.05528 C -2.349944 -1.647089 -1.431178 H -1.371612 -1.127938 -1.535336 H -2.182069 -2.534739 -2.013984 H -2.455083 -1.820165 -0.366445 C -3.447056 -0.867496 -1.989798 O -3.339372 -0.081285 -2.954481 N -4.693412 -1.168577 -1.576152 H -4.872125 -1.715518 -0.715632 C -5.791773 -0.609266 -2.287355 H -5.802468 -0.927561 -3.345322 H -6.743225 -0.944099 -1.867408 H -5.740762 0.470182 -2.323985 NMA-30water-NPT-pos-1_03802 FINAL SINGLE POINT ENERGY -248.230880171087 Magnitude (Debye) : 4.11711 C -2.352101 -1.646709 -1.432745 H -1.371442 -1.135678 -1.534579 H -2.167733 -2.540386 -2.049956 H -2.449668 -1.809242 -0.374973 C -3.449645 -0.867771 -1.987883 O -3.337918 -0.072603 -2.956991 N -4.690137 -1.167674 -1.586429 H -4.871725 -1.683162 -0.707241 C -5.793886 -0.602135 -2.285265 H -5.788329 -0.914160 -3.345013 H -6.753800 -0.919844 -1.862039 H -5.756582 0.469767 -2.304960 NMA-30water-NPT-pos-1_03803 FINAL SINGLE POINT ENERGY -248.228905206264 Magnitude (Debye) : 4.16430 C -2.352351 -1.646177 -1.434244 H -1.376864 -1.140861 -1.534611 H -2.158815 -2.545170 -2.079293 H -2.447252 -1.804220 -0.380958 C -3.453168 -0.867328 -1.987254 O -3.335842 -0.064189 -2.959270 N -4.686522 -1.167327 -1.595556 H -4.868297 -1.647982 -0.707521 C -5.796884 -0.595134 -2.283985 H -5.773653 -0.899595 -3.341475 H -6.759252 -0.894640 -1.857083 H -5.771617 0.475640 -2.284872 NMA-30water-NPT-pos-1_03804 FINAL SINGLE POINT ENERGY -248.227809107230 Magnitude (Debye) : 4.19664 C -2.350789 -1.645851 -1.436122 H -1.386145 -1.142164 -1.535791 H -2.156574 -2.544920 -2.098066 H -2.448180 -1.806242 -0.382811 C -3.457337 -0.865915 -1.988278 O -3.333212 -0.056182 -2.961190 N -4.682902 -1.167461 -1.603587 H -4.862314 -1.612351 -0.713772 C -5.800728 -0.588221 -2.283486 H -5.759648 -0.883849 -3.335634 H -6.759840 -0.870396 -1.852812 H -5.784939 0.488662 -2.264303 NMA-30water-NPT-pos-1_03805 FINAL SINGLE POINT ENERGY -248.227567672711 Magnitude (Debye) : 4.21542 C -2.347722 -1.645922 -1.438541 H -1.396644 -1.138192 -1.538338 H -2.161408 -2.537990 -2.104421 H -2.452432 -1.815628 -0.380890 C -3.461800 -0.863370 -1.991207 O -3.330099 -0.048682 -2.962660 N -4.679603 -1.167904 -1.610768 H -4.854751 -1.579578 -0.720968 C -5.805241 -0.581133 -2.283673 H -5.747394 -0.867087 -3.329331 H -6.757141 -0.849188 -1.848986 H -5.795757 0.507037 -2.243856 NMA-30water-NPT-pos-1_03806 FINAL SINGLE POINT ENERGY -248.228055126345 Magnitude (Debye) : 4.22199 C -2.343582 -1.646378 -1.441362 H -1.405615 -1.127861 -1.542220 H -2.172807 -2.525251 -2.098765 H -2.459580 -1.831825 -0.377430 C -3.466158 -0.859632 -1.996150 O -3.326554 -0.041742 -2.963620 N -4.676904 -1.168452 -1.617424 H -4.846707 -1.552865 -0.723428 C -5.810131 -0.573481 -2.284389 H -5.737750 -0.849567 -3.324841 H -6.753505 -0.832947 -1.845046 H -5.803431 0.527206 -2.224207 NMA-30water-NPT-pos-1_03807 FINAL SINGLE POINT ENERGY -248.229120225824 Magnitude (Debye) : 4.21591 C -2.338812 -1.646963 -1.444218 H -1.411232 -1.110915 -1.547085 H -2.189385 -2.510034 -2.083836 H -2.468839 -1.853498 -0.375595 C -3.470002 -0.854735 -2.003055 O -3.322596 -0.035365 -2.964040 N -4.675031 -1.168961 -1.623755 H -4.838824 -1.533979 -0.717718 C -5.815051 -0.564899 -2.285442 H -5.731328 -0.831494 -3.324136 H -6.751210 -0.823121 -1.840453 H -5.807527 0.545311 -2.206052 NMA-30water-NPT-pos-1_03808 FINAL SINGLE POINT ENERGY -248.230299985705 Magnitude (Debye) : 4.19392 C -2.333775 -1.647158 -1.446621 H -1.413321 -1.088362 -1.552280 H -2.209063 -2.497841 -2.064495 H -2.479230 -1.878750 -0.378223 C -3.472971 -0.848808 -2.011716 O -3.318216 -0.029511 -2.963934 N -4.674168 -1.169407 -1.629687 H -4.830919 -1.522547 -0.704910 C -5.819691 -0.555165 -2.286652 H -5.728545 -0.812915 -3.328137 H -6.751568 -0.820414 -1.835108 H -5.807886 0.558392 -2.189987 NMA-30water-NPT-pos-1_03809 FINAL SINGLE POINT ENERGY -248.231511233554 Magnitude (Debye) : 4.15215 C -2.328706 -1.646285 -1.448121 H -1.413288 -1.062503 -1.556980 H -2.229511 -2.494963 -2.046609 H -2.489776 -1.905432 -0.386883 C -3.474804 -0.842075 -2.021790 O -3.313392 -0.024092 -2.963372 N -4.674428 -1.169849 -1.634935 H -4.822255 -1.516638 -0.689901 C -5.823849 -0.544270 -2.287882 H -5.729682 -0.793694 -3.336329 H -6.754374 -0.824638 -1.829621 H -5.804661 0.565058 -2.176368 NMA-30water-NPT-pos-1_03810 FINAL SINGLE POINT ENERGY -248.233196699537 Magnitude (Debye) : 4.08973 C -2.323729 -1.643795 -1.448525 H -1.413283 -1.036434 -1.560381 H -2.248771 -2.505354 -2.034648 H -2.499699 -1.931467 -0.401424 C -3.475384 -0.834851 -2.032838 O -3.308109 -0.018977 -2.962485 N -4.675834 -1.170350 -1.639209 H -4.812170 -1.513985 -0.678542 C -5.827471 -0.532431 -2.289059 H -5.734901 -0.773597 -3.346954 H -6.758069 -0.834765 -1.825245 H -5.798292 0.565753 -2.165231 NMA-30water-NPT-pos-1_03811 FINAL SINGLE POINT ENERGY -248.234965694808 Magnitude (Debye) : 4.01037 C -2.318916 -1.639588 -1.448071 H -1.415166 -1.013278 -1.561866 H -2.265563 -2.527471 -2.029431 H -2.508554 -1.955160 -0.420016 C -3.474755 -0.827528 -2.044364 O -3.302372 -0.013994 -2.961467 N -4.678314 -1.170925 -1.642394 H -4.800527 -1.512886 -0.675117 C -5.830625 -0.520056 -2.290170 H -5.744191 -0.752452 -3.357677 H -6.760483 -0.849145 -1.823497 H -5.789455 0.562717 -2.156240 NMA-30water-NPT-pos-1_03812 FINAL SINGLE POINT ENERGY -248.235681939310 Magnitude (Debye) : 3.92147 C -2.314368 -1.634030 -1.447348 H -1.419784 -0.995472 -1.561094 H -2.279014 -2.554573 -2.028452 H -2.516250 -1.975349 -0.439615 C -3.473102 -0.820546 -2.055853 O -3.296211 -0.008947 -2.960561 N -4.681707 -1.171516 -1.644625 H -4.787816 -1.512585 -0.681119 C -5.833445 -0.507680 -2.291245 H -5.757292 -0.730262 -3.366350 H -6.759727 -0.865823 -1.825666 H -5.778958 0.559560 -2.148723 NMA-30water-NPT-pos-1_03813 FINAL SINGLE POINT ENERGY -248.235058112147 Magnitude (Debye) : 3.83306 C -2.310265 -1.627712 -1.447027 H -1.426682 -0.984301 -1.558005 H -2.288309 -2.578257 -2.028220 H -2.522972 -1.991359 -0.456793 C -3.470695 -0.814358 -2.066801 O -3.289668 -0.003628 -2.960023 N -4.685784 -1.171987 -1.646282 H -4.775034 -1.513359 -0.694949 C -5.836065 -0.495843 -2.292326 H -5.773640 -0.707254 -3.371600 H -6.754832 -0.882866 -1.832421 H -5.767653 0.560238 -2.141800 NMA-30water-NPT-pos-1_03814 FINAL SINGLE POINT ENERGY -248.233874087315 Magnitude (Debye) : 3.75676 C -2.306869 -1.621202 -1.447611 H -1.434149 -0.979718 -1.552780 H -2.292672 -2.591695 -2.026127 H -2.528990 -2.002738 -0.468757 C -3.467843 -0.809374 -2.076746 O -3.282783 0.002151 -2.960083 N -4.690259 -1.172130 -1.647938 H -4.763439 -1.516429 -0.712310 C -5.838548 -0.484940 -2.293430 H -5.792360 -0.683844 -3.373127 H -6.746063 -0.898643 -1.843603 H -5.756415 0.567498 -2.134638 NMA-30water-NPT-pos-1_03815 FINAL SINGLE POINT ENERGY -248.233098675849 Magnitude (Debye) : 3.70477 C -2.304479 -1.614948 -1.449319 H -1.439566 -0.980478 -1.545759 H -2.291511 -2.591060 -2.021086 H -2.534448 -2.008926 -0.474182 C -3.464827 -0.805909 -2.085302 O -3.275579 0.008530 -2.960901 N -4.694810 -1.171700 -1.650236 H -4.754243 -1.523548 -0.727599 C -5.840839 -0.475097 -2.294512 H -5.812310 -0.660550 -3.371734 H -6.734905 -0.912030 -1.858196 H -5.746180 0.581514 -2.126720 NMA-30water-NPT-pos-1_03816 FINAL SINGLE POINT ENERGY -248.233256302164 Magnitude (Debye) : 3.68628 C -2.303370 -1.609221 -1.452064 H -1.440130 -0.984608 -1.537325 H -2.284541 -2.575870 -2.013555 H -2.539253 -2.009102 -0.473457 C -3.461865 -0.804129 -2.092191 O -3.268057 0.015572 -2.962540 N -4.699097 -1.170476 -1.653681 H -4.748310 -1.536076 -0.736588 C -5.842754 -0.466150 -2.295459 H -5.832174 -0.637893 -3.369070 H -6.723777 -0.922498 -1.874501 H -5.737959 0.599756 -2.117962 NMA-30water-NPT-pos-1_03817 FINAL SINGLE POINT ENERGY -248.233908972471 Magnitude (Debye) : 3.70423 C -2.303704 -1.604039 -1.455510 H -1.433895 -0.990176 -1.527771 H -2.271799 -2.549030 -2.005462 H -2.543129 -2.002349 -0.468280 C -3.459105 -0.804027 -2.097281 O -3.260213 0.023237 -2.964951 N -4.702798 -1.168358 -1.658439 H -4.746042 -1.553905 -0.739083 C -5.844036 -0.457770 -2.296124 H -5.850600 -0.616289 -3.367125 H -6.715432 -0.930007 -1.890498 H -5.732741 0.618186 -2.108606 NMA-30water-NPT-pos-1_03818 FINAL SINGLE POINT ENERGY -248.234132050619 Magnitude (Debye) : 3.75494 C -2.305452 -1.599095 -1.459149 H -1.420771 -0.996021 -1.517246 H -2.253547 -2.516640 -2.000088 H -2.545779 -1.988020 -0.460921 C -3.456628 -0.805409 -2.100605 O -3.252051 0.031389 -2.967988 N -4.705634 -1.165388 -1.664335 H -4.747475 -1.575193 -0.739091 C -5.844460 -0.449627 -2.296376 H -5.866345 -0.595976 -3.367526 H -6.712093 -0.934686 -1.904372 H -5.731317 0.632902 -2.098998 NMA-30water-NPT-pos-1_03819 FINAL SINGLE POINT ENERGY -248.233906433940 Magnitude (Debye) : 3.83078 C -2.308386 -1.593811 -1.462410 H -1.402805 -1.001966 -1.505830 H -2.230114 -2.486867 -2.001462 H -2.547050 -1.966107 -0.453539 C -3.454474 -0.807922 -2.102371 O -3.243607 0.039805 -2.971435 N -4.707398 -1.161707 -1.671023 H -4.752450 -1.597206 -0.742327 C -5.843943 -0.441529 -2.296154 H -5.878392 -0.576986 -3.370913 H -6.714618 -0.936415 -1.915004 H -5.734126 0.641337 -2.089392 NMA-30water-NPT-pos-1_03820 FINAL SINGLE POINT ENERGY -248.234238790486 Magnitude (Debye) : 3.92205 C -2.312142 -1.587611 -1.464827 H -1.383503 -1.008394 -1.493699 H -2.201867 -2.466869 -2.012680 H -2.547039 -1.937462 -0.447711 C -3.452662 -0.811100 -2.102935 O -3.234959 0.048208 -2.975044 N -4.707983 -1.157476 -1.678197 H -4.760727 -1.617478 -0.753476 C -5.842601 -0.433492 -2.295500 H -5.886024 -0.559196 -3.376680 H -6.722163 -0.934623 -1.922172 H -5.741185 0.642852 -2.079838 NMA-30water-NPT-pos-1_03821 FINAL SINGLE POINT ENERGY -248.235225359641 Magnitude (Debye) : 4.01851 C -2.316287 -1.580303 -1.466249 H -1.366647 -1.015607 -1.481241 H -2.169616 -2.458745 -2.033540 H -2.546120 -1.903813 -0.444157 C -3.451198 -0.814425 -2.102759 O -3.226222 0.056304 -2.978566 N -4.707389 -1.152815 -1.685692 H -4.772038 -1.634599 -0.774748 C -5.840725 -0.425720 -2.294555 H -5.888848 -0.542409 -3.383259 H -6.732551 -0.928474 -1.926391 H -5.752094 0.638838 -2.070122 NMA-30water-NPT-pos-1_03822 FINAL SINGLE POINT ENERGY -248.235433254363 Magnitude (Debye) : 4.11142 C -2.320348 -1.572205 -1.466910 H -1.355277 -1.023364 -1.469068 H -2.135173 -2.458510 -2.059805 H -2.544917 -1.867583 -0.442613 C -3.450072 -0.817378 -2.102352 O -3.217525 0.063818 -2.981774 N -4.705703 -1.147774 -1.693512 H -4.786112 -1.648586 -0.805508 C -5.838677 -0.418540 -2.293533 H -5.886796 -0.526432 -3.388744 H -6.743108 -0.917323 -1.928528 H -5.766099 0.632393 -2.059782 NMA-30water-NPT-pos-1_03823 FINAL SINGLE POINT ENERGY -248.233986273431 Magnitude (Debye) : 4.19584 C -2.323874 -1.563897 -1.467258 H -1.351069 -1.030712 -1.457921 H -2.101258 -2.459372 -2.085195 H -2.544212 -1.831531 -0.441970 C -3.449246 -0.819485 -2.102207 O -3.208993 0.070514 -2.984476 N -4.703066 -1.142312 -1.701810 H -4.802711 -1.660956 -0.842543 C -5.836780 -0.412282 -2.292660 H -5.880104 -0.511117 -3.391562 H -6.751505 -0.901147 -1.929431 H -5.782226 0.627453 -2.048237 NMA-30water-NPT-pos-1_03824 FINAL SINGLE POINT ENERGY -248.231716421164 Magnitude (Debye) : 4.27110 C -2.326514 -1.555925 -1.467722 H -1.354099 -1.036014 -1.448531 H -2.070769 -2.455476 -2.103964 H -2.544784 -1.798316 -0.440759 C -3.448639 -0.820350 -2.102740 O -3.200719 0.076216 -2.986517 N -4.699631 -1.136311 -1.710813 H -4.821619 -1.674385 -0.881015 C -5.835222 -0.407147 -2.292115 H -5.869267 -0.496351 -3.390952 H -6.756339 -0.880762 -1.929671 H -5.799418 0.627364 -2.035059 NMA-30water-NPT-pos-1_03825 FINAL SINGLE POINT ENERGY -248.230087179915 Magnitude (Debye) : 4.33845 C -2.328083 -1.548670 -1.468548 H -1.362895 -1.037102 -1.441469 H -2.046085 -2.443598 -2.112293 H -2.547214 -1.770098 -0.437887 C -3.448122 -0.819678 -2.104251 O -3.192754 0.080810 -2.987784 N -4.695542 -1.129640 -1.720685 H -4.842512 -1.691638 -0.916419 C -5.834015 -0.403077 -2.291975 H -5.854984 -0.482030 -3.387182 H -6.757385 -0.857813 -1.929431 H -5.816614 0.633404 -2.020324 NMA-30water-NPT-pos-1_03826 FINAL SINGLE POINT ENERGY -248.229583343992 Magnitude (Debye) : 4.39696 C -2.328579 -1.542320 -1.469741 H -1.374848 -1.031571 -1.437041 H -2.028673 -2.423383 -2.108689 H -2.551711 -1.748299 -0.433273 C -3.447520 -0.817289 -2.106908 O -3.185102 0.084253 -2.988206 N -4.690950 -1.122276 -1.731372 H -4.864601 -1.713899 -0.946940 C -5.833008 -0.399737 -2.292193 H -5.838107 -0.468035 -3.381500 H -6.755558 -0.834558 -1.928527 H -5.832751 0.644230 -2.004798 NMA-30water-NPT-pos-1_03827 FINAL SINGLE POINT ENERGY -248.229583226479 Magnitude (Debye) : 4.44131 C -2.328154 -1.536849 -1.471065 H -1.387048 -1.017262 -1.435227 H -2.018834 -2.397216 -2.094040 H -2.558056 -1.733563 -0.428000 C -3.446641 -0.813123 -2.110757 O -3.177737 0.086568 -2.987763 N -4.686050 -1.114382 -1.742550 H -4.886307 -1.739740 -0.974317 C -5.831964 -0.396606 -2.292639 H -5.819595 -0.454212 -3.375819 H -6.752544 -0.813507 -1.926558 H -5.846753 0.656685 -1.989767 NMA-30water-NPT-pos-1_03828 FINAL SINGLE POINT ENERGY -248.229295440876 Magnitude (Debye) : 4.46355 C -2.327045 -1.531976 -1.472089 H -1.397432 -0.992921 -1.435735 H -2.015502 -2.370090 -2.071607 H -2.565669 -1.725842 -0.423859 C -3.445303 -0.807241 -2.115741 O -3.170621 0.087848 -2.986492 N -4.681091 -1.106268 -1.753753 H -4.905412 -1.765797 -1.002297 C -5.830654 -0.393155 -2.293161 H -5.800491 -0.440388 -3.372142 H -6.750118 -0.796937 -1.923191 H -5.857606 0.667284 -1.976637 NMA-30water-NPT-pos-1_03829 FINAL SINGLE POINT ENERGY -248.228976617126 Magnitude (Debye) : 4.45696 C -2.325504 -1.527146 -1.472270 H -1.405730 -0.958863 -1.438118 H -2.016213 -2.349122 -2.046641 H -2.573797 -1.724550 -0.422599 C -3.443373 -0.799826 -2.121729 O -3.163723 0.088259 -2.984499 N -4.676356 -1.098273 -1.764557 H -4.919673 -1.788465 -1.034296 C -5.828956 -0.388979 -2.293669 H -5.781919 -0.426394 -3.371862 H -6.749320 -0.786452 -1.918494 H -5.864497 0.673453 -1.966537 NMA-30water-NPT-pos-1_03830 FINAL SINGLE POINT ENERGY -248.229818690989 Magnitude (Debye) : 4.41887 C -2.323724 -1.521655 -1.471123 H -1.413527 -0.917244 -1.441899 H -2.017742 -2.341618 -2.024916 H -2.581722 -1.728740 -0.425230 C -3.440789 -0.791177 -2.128526 O -3.157022 0.088035 -2.981963 N -4.672109 -1.090666 -1.774696 H -4.927449 -1.805333 -1.071965 C -5.826911 -0.383880 -2.294175 H -5.765074 -0.412111 -3.375245 H -6.749906 -0.782720 -1.913143 H -5.866934 0.674181 -1.960058 NMA-30water-NPT-pos-1_03831 FINAL SINGLE POINT ENERGY -248.232337716838 Magnitude (Debye) : 4.35221 C -2.321760 -1.514983 -1.468460 H -1.423357 -0.871695 -1.446610 H -2.017640 -2.351210 -2.009954 H -2.588933 -1.737294 -0.431626 C -3.437575 -0.781706 -2.135877 O -3.150498 0.087473 -2.979135 N -4.668547 -1.083582 -1.784095 H -4.928072 -1.815977 -1.114788 C -5.824691 -0.377877 -2.294807 H -5.751165 -0.397517 -3.381365 H -6.750406 -0.785483 -1.908349 H -5.864818 0.670200 -1.957141 NMA-30water-NPT-pos-1_03832 FINAL SINGLE POINT ENERGY -248.234844775971 Magnitude (Debye) : 4.26614 C -2.319504 -1.507102 -1.464551 H -1.437452 -0.826472 -1.451762 H -2.015539 -2.374756 -2.001059 H -2.595210 -1.749090 -0.440528 C -3.433834 -0.771918 -2.143459 O -3.144112 0.086927 -2.976320 N -4.665749 -1.076992 -1.792859 H -4.921978 -1.822251 -1.160251 C -5.822520 -0.371171 -2.295773 H -5.741299 -0.382710 -3.388541 H -6.748763 -0.793785 -1.905531 H -5.858442 0.663832 -1.957064 NMA-30water-NPT-pos-1_03833 FINAL SINGLE POINT ENERGY -248.235368132624 Magnitude (Debye) : 4.17535 C -2.316775 -1.498427 -1.459972 H -1.456816 -0.785494 -1.456784 H -2.012698 -2.403803 -1.994533 H -2.600578 -1.763072 -0.449925 C -3.429729 -0.762384 -2.150878 O -3.137792 0.086786 -2.973855 N -4.663656 -1.070704 -1.801218 H -4.910570 -1.828046 -1.204453 C -5.820577 -0.364084 -2.297306 H -5.736324 -0.367893 -3.394997 H -6.743110 -0.806266 -1.905914 H -5.848424 0.658472 -1.958582 NMA-30water-NPT-pos-1_03834 FINAL SINGLE POINT ENERGY -248.234234508610 Magnitude (Debye) : 4.09646 C -2.313472 -1.489517 -1.455317 H -1.480842 -0.751579 -1.460994 H -2.010545 -2.428952 -1.986479 H -2.605167 -1.778200 -0.457724 C -3.425446 -0.753689 -2.157690 O -3.131424 0.087445 -2.972075 N -4.662088 -1.064447 -1.809427 H -4.895689 -1.838035 -1.243397 C -5.818929 -0.356957 -2.299597 H -5.736692 -0.353319 -3.399452 H -6.732391 -0.821448 -1.910206 H -5.835601 0.657574 -1.960247 NMA-30water-NPT-pos-1_03835 FINAL SINGLE POINT ENERGY -248.233104322217 Magnitude (Debye) : 4.04330 C -2.309659 -1.480872 -1.450994 H -1.507334 -0.725986 -1.463636 H -2.009803 -2.443005 -1.974503 H -2.609040 -1.793315 -0.462470 C -3.421163 -0.746362 -2.163448 O -3.124863 0.089259 -2.971272 N -4.660822 -1.058043 -1.817624 H -4.878762 -1.855192 -1.274838 C -5.817521 -0.350029 -2.302739 H -5.742395 -0.339237 -3.401480 H -6.716690 -0.837971 -1.918431 H -5.820909 0.663276 -1.960896 NMA-30water-NPT-pos-1_03836 FINAL SINGLE POINT ENERGY -248.232578414175 Magnitude (Debye) : 4.02170 C -2.305572 -1.472879 -1.447160 H -1.532824 -0.708278 -1.463956 H -2.010341 -2.442071 -1.958076 H -2.612071 -1.807029 -0.463767 C -3.417021 -0.740797 -2.167790 O -3.117972 0.092499 -2.971647 N -4.659660 -1.051574 -1.825746 H -4.860252 -1.878556 -1.299490 C -5.816187 -0.343343 -2.306696 H -5.752974 -0.325828 -3.401601 H -6.697285 -0.854767 -1.929905 H -5.805331 0.675326 -1.960070 NMA-30water-NPT-pos-1_03837 FINAL SINGLE POINT ENERGY -248.232105196862 Magnitude (Debye) : 4.02941 C -2.301580 -1.465795 -1.443742 H -1.553184 -0.696563 -1.461286 H -2.011271 -2.425735 -1.938405 H -2.613968 -1.817759 -0.462198 C -3.413103 -0.737181 -2.170521 O -3.110653 0.097301 -2.973280 N -4.658447 -1.045369 -1.833583 H -4.840037 -1.903530 -1.320280 C -5.814711 -0.336744 -2.311323 H -5.767604 -0.313181 -3.401135 H -6.676428 -0.871155 -1.943372 H -5.789905 0.691105 -1.958087 NMA-30water-NPT-pos-1_03838 FINAL SINGLE POINT ENERGY -248.231169674789 Magnitude (Debye) : 4.05953 C -2.298114 -1.459675 -1.440499 H -1.564600 -0.688248 -1.455098 H -2.011008 -2.397143 -1.918274 H -2.614419 -1.823960 -0.458836 C -3.409432 -0.735447 -2.171680 O -3.102883 0.103639 -2.976114 N -4.657067 -1.039837 -1.840924 H -4.818210 -1.924428 -1.340446 C -5.812891 -0.329985 -2.316429 H -5.785225 -0.301300 -3.401801 H -6.656811 -0.886758 -1.957281 H -5.775719 0.706779 -1.955750 NMA-30water-NPT-pos-1_03839 FINAL SINGLE POINT ENERGY -248.229949882789 Magnitude (Debye) : 4.10403 C -2.295568 -1.454265 -1.437080 H -1.564769 -0.681244 -1.445040 H -2.007291 -2.362914 -1.901845 H -2.613252 -1.824445 -0.454698 C -3.405967 -0.735286 -2.171539 O -3.094726 0.111337 -2.979968 N -4.655428 -1.035293 -1.847661 H -4.795545 -1.936951 -1.362124 C -5.810623 -0.322861 -2.321843 H -5.804680 -0.290143 -3.405130 H -6.640805 -0.901221 -1.970174 H -5.763835 0.718753 -1.953912 NMA-30water-NPT-pos-1_03840 FINAL SINGLE POINT ENERGY -248.229194767627 Magnitude (Debye) : 4.15569 C -2.294197 -1.448980 -1.433110 H -1.553784 -0.675023 -1.430982 H -1.997438 -2.331931 -1.893961 H -2.610537 -1.818684 -0.450384 C -3.402613 -0.736199 -2.170553 O -3.086316 0.120095 -2.984571 N -4.653470 -1.031870 -1.853824 H -4.773473 -1.939517 -1.385850 C -5.807940 -0.315321 -2.327467 H -5.824808 -0.279674 -3.411851 H -6.629738 -0.913848 -1.981045 H -5.755166 0.724733 -1.953154 NMA-30water-NPT-pos-1_03841 FINAL SINGLE POINT ENERGY -248.229686800696 Magnitude (Debye) : 4.20925 C -2.294022 -1.443164 -1.428327 H -1.534088 -0.670764 -1.413110 H -1.979336 -2.311713 -1.898318 H -2.606584 -1.806987 -0.445980 C -3.399234 -0.737572 -2.169266 O -3.077824 0.129549 -2.989604 N -4.651157 -1.029480 -1.859575 H -4.753845 -1.933664 -1.410547 C -5.805005 -0.307511 -2.333299 H -5.844471 -0.269911 -3.421552 H -6.623584 -0.923418 -1.989502 H -5.750346 0.724233 -1.953593 NMA-30water-NPT-pos-1_03842 FINAL SINGLE POINT ENERGY -248.230638668525 Magnitude (Debye) : 4.26081 C -2.294750 -1.436528 -1.422761 H -1.509550 -0.670507 -1.391998 H -1.953043 -2.303731 -1.915006 H -2.601885 -1.790501 -0.441134 C -3.395657 -0.738770 -2.168219 O -3.069416 0.139322 -2.994731 N -4.648452 -1.027819 -1.865167 H -4.738607 -1.923823 -1.433796 C -5.802042 -0.299761 -2.339410 H -5.862541 -0.260929 -3.432802 H -6.621213 -0.928376 -1.995660 H -5.749638 0.718650 -1.954823 NMA-30water-NPT-pos-1_03843 FINAL SINGLE POINT ENERGY -248.230339156723 Magnitude (Debye) : 4.30851 C -2.295804 -1.429297 -1.416765 H -1.484269 -0.676033 -1.368567 H -1.921426 -2.302687 -1.939899 H -2.597034 -1.771025 -0.435236 C -3.391687 -0.739203 -2.167864 O -3.061214 0.149064 -2.999631 N -4.645309 -1.026443 -1.870883 H -4.729422 -1.916057 -1.452536 C -5.799241 -0.292507 -2.345908 H -5.877906 -0.252831 -3.443679 H -6.620987 -0.927298 -1.999892 H -5.752897 0.710937 -1.955957 NMA-30water-NPT-pos-1_03844 FINAL SINGLE POINT ENERGY -248.228870791475 Magnitude (Debye) : 4.35171 C -2.296505 -1.421939 -1.410829 H -1.461658 -0.688083 -1.343933 H -1.888922 -2.300752 -1.966797 H -2.592646 -1.750658 -0.427699 C -3.387126 -0.738382 -2.168524 O -3.053290 0.158482 -3.004014 N -4.641671 -1.024961 -1.876939 H -4.727298 -1.915318 -1.464382 C -5.796696 -0.286191 -2.352879 H -5.889545 -0.245709 -3.452438 H -6.621394 -0.919369 -2.002568 H -5.759631 0.704776 -1.955892 NMA-30water-NPT-pos-1_03845 FINAL SINGLE POINT ENERGY -248.227604523168 Magnitude (Debye) : 4.38765 C -2.296276 -1.414889 -1.405361 H -1.443884 -0.706029 -1.319208 H -1.859821 -2.291702 -1.989963 H -2.589262 -1.731407 -0.418351 C -3.381799 -0.735949 -2.170377 O -3.045669 0.167354 -3.007644 N -4.637502 -1.023247 -1.883391 H -4.732323 -1.922358 -1.468980 C -5.794385 -0.281123 -2.360328 H -5.896636 -0.239595 -3.458057 H -6.621506 -0.904698 -2.003888 H -5.769111 0.703248 -1.953783 NMA-30water-NPT-pos-1_03846 FINAL SINGLE POINT ENERGY -248.227251972209 Magnitude (Debye) : 4.41117 C -2.294765 -1.408453 -1.400588 H -1.431616 -0.727895 -1.295320 H -1.837316 -2.272432 -2.005395 H -2.587273 -1.714892 -0.407782 C -3.375588 -0.731690 -2.173473 O -3.038355 0.175533 -3.010354 N -4.632814 -1.021496 -1.890132 H -4.743616 -1.933161 -1.468217 C -5.792188 -0.277371 -2.368144 H -5.898678 -0.234447 -3.460543 H -6.621193 -0.884385 -2.003818 H -5.780475 0.707490 -1.949609 NMA-30water-NPT-pos-1_03847 FINAL SINGLE POINT ENERGY -248.227637183471 Magnitude (Debye) : 4.41563 C -2.291897 -1.402817 -1.396546 H -1.424020 -0.750584 -1.272865 H -1.823203 -2.242950 -2.011171 H -2.586896 -1.702243 -0.397397 C -3.368460 -0.725531 -2.177761 O -3.031352 0.182945 -3.012058 N -4.627685 -1.020044 -1.896988 H -4.759558 -1.941537 -1.465032 C -5.789940 -0.274736 -2.376093 H -5.895565 -0.230149 -3.460981 H -6.621068 -0.860355 -2.002120 H -5.792767 0.716229 -1.944424 NMA-30water-NPT-pos-1_03848 FINAL SINGLE POINT ENERGY -248.228298968633 Magnitude (Debye) : 4.39624 C -2.287866 -1.398034 -1.393118 H -1.419080 -0.770352 -1.252023 H -1.817747 -2.206095 -2.007547 H -2.588211 -1.694139 -0.389099 C -3.360479 -0.717532 -2.183108 O -3.024673 0.189585 -3.012760 N -4.622255 -1.019165 -1.903827 H -4.778179 -1.942219 -1.462055 C -5.787495 -0.272842 -2.383864 H -5.887604 -0.226541 -3.461270 H -6.622146 -0.834977 -1.998511 H -5.804939 0.726554 -1.940081 NMA-30water-NPT-pos-1_03849 FINAL SINGLE POINT ENERGY -248.228779258406 Magnitude (Debye) : 4.35146 C -2.283081 -1.393976 -1.390059 H -1.414350 -0.783555 -1.232602 H -1.819511 -2.167320 -1.997081 H -2.591243 -1.690912 -0.384739 C -3.351805 -0.707876 -2.189314 O -3.018343 0.195514 -3.012549 N -4.616695 -1.018954 -1.910608 H -4.797549 -1.932587 -1.460813 C -5.784772 -0.271293 -2.391153 H -5.875443 -0.223483 -3.463545 H -6.625261 -0.810546 -1.992910 H -5.815885 0.735301 -1.938610 NMA-30water-NPT-pos-1_03850 FINAL SINGLE POINT ENERGY -248.228890143232 Magnitude (Debye) : 4.28370 C -2.278060 -1.390269 -1.387020 H -1.408074 -0.787602 -1.214259 H -1.825288 -2.134243 -1.984558 H -2.596025 -1.692631 -0.385589 C -3.342674 -0.696857 -2.196108 O -3.012376 0.200857 -3.011589 N -4.611168 -1.019291 -1.917401 H -4.816075 -1.913163 -1.461434 C -5.781789 -0.269793 -2.397735 H -5.859953 -0.220912 -3.469372 H -6.630474 -0.788813 -1.985706 H -5.824529 0.740209 -1.941630 NMA-30water-NPT-pos-1_03851 FINAL SINGLE POINT ENERGY -248.229225907893 Magnitude (Debye) : 4.19994 C -2.273265 -1.386337 -1.383617 H -1.400156 -0.781776 -1.196832 H -1.830800 -2.114993 -1.975897 H -2.602645 -1.699169 -0.391975 C -3.333366 -0.684879 -2.203138 O -3.006760 0.205798 -3.010096 N -4.605774 -1.019853 -1.924373 H -4.832733 -1.887437 -1.462588 C -5.778640 -0.268207 -2.403521 H -5.842098 -0.218904 -3.479045 H -6.636793 -0.770788 -1.977865 H -5.829918 0.740519 -1.949978 NMA-30water-NPT-pos-1_03852 FINAL SINGLE POINT ENERGY -248.230511022617 Magnitude (Debye) : 4.11204 C -2.268895 -1.381656 -1.379646 H -1.392298 -0.767437 -1.180570 H -1.832727 -2.114656 -1.975316 H -2.611251 -1.710256 -0.403174 C -3.324165 -0.672439 -2.209966 O -3.001430 0.210572 -3.008313 N -4.600507 -1.020170 -1.931749 H -4.847140 -1.860964 -1.461730 C -5.775427 -0.266562 -2.408570 H -5.822846 -0.217681 -3.491372 H -6.642389 -0.756847 -1.970771 H -5.831292 0.737101 -1.963561 NMA-30water-NPT-pos-1_03853 FINAL SINGLE POINT ENERGY -248.232249297281 Magnitude (Debye) : 4.03498 C -2.264766 -1.376073 -1.375292 H -1.387188 -0.747469 -1.166076 H -1.830819 -2.131846 -1.982390 H -2.622019 -1.725523 -0.417634 C -3.315328 -0.660103 -2.216093 O -2.996263 0.215455 -3.006489 N -4.595266 -1.019769 -1.939736 H -4.859256 -1.839352 -1.456007 C -5.772185 -0.265004 -2.413062 H -5.803149 -0.217561 -3.504134 H -6.645201 -0.747010 -1.965871 H -5.828143 0.732264 -1.981403 NMA-30water-NPT-pos-1_03854 FINAL SINGLE POINT ENERGY -248.233118210609 Magnitude (Debye) : 3.98177 C -2.260455 -1.369847 -1.371080 H -1.387323 -0.725296 -1.154028 H -1.827541 -2.159348 -1.992460 H -2.635024 -1.744442 -0.433510 C -3.307065 -0.648452 -2.221003 O -2.991101 0.220736 -3.004864 N -4.589923 -1.018379 -1.948415 H -4.868624 -1.825464 -1.443817 C -5.768847 -0.263748 -2.417241 H -5.783947 -0.218884 -3.514927 H -6.643597 -0.741179 -1.964301 H -5.820260 0.729190 -2.001905 NMA-30water-NPT-pos-1_03855 FINAL SINGLE POINT ENERGY -248.232867970343 Magnitude (Debye) : 3.95876 C -2.255592 -1.363432 -1.367581 H -1.394105 -0.703947 -1.144844 H -1.825829 -2.188117 -1.999842 H -2.650054 -1.766148 -0.449380 C -3.299537 -0.638019 -2.224235 O -2.985785 0.226683 -3.003643 N -4.584412 -1.016057 -1.957666 H -4.873764 -1.817891 -1.425986 C -5.765257 -0.262994 -2.421347 H -5.766151 -0.221923 -3.521975 H -6.636854 -0.739276 -1.966623 H -5.807736 0.730928 -2.023327 NMA-30water-NPT-pos-1_03856 FINAL SINGLE POINT ENERGY -248.232325762734 Magnitude (Debye) : 3.96547 C -2.250065 -1.357298 -1.365194 H -1.407401 -0.685419 -1.138468 H -1.827517 -2.210555 -2.000350 H -2.666445 -1.789260 -0.464735 C -3.292862 -0.629207 -2.225476 O -2.980198 0.233497 -3.002986 N -4.578755 -1.013103 -1.967213 H -4.872505 -1.812246 -1.405377 C -5.761218 -0.262829 -2.425564 H -5.750609 -0.226831 -3.524666 H -6.625364 -0.741287 -1.972710 H -5.790950 0.739114 -2.044362 NMA-30water-NPT-pos-1_03857 FINAL SINGLE POINT ENERGY -248.232413540899 Magnitude (Debye) : 3.99769 C -2.244069 -1.351875 -1.364093 H -1.425496 -0.670370 -1.134294 H -1.833006 -2.221772 -1.992088 H -2.683090 -1.811878 -0.479943 C -3.287117 -0.622231 -2.224620 O -2.974298 0.241272 -3.002977 N -4.573013 -1.009878 -1.976749 H -4.862962 -1.803856 -1.385397 C -5.756541 -0.263153 -2.429984 H -5.738050 -0.233611 -3.523726 H -6.610549 -0.747242 -1.981778 H -5.770568 0.753047 -2.064499 NMA-30water-NPT-pos-1_03858 FINAL SINGLE POINT ENERGY -248.233234677775 Magnitude (Debye) : 4.05001 C -2.238052 -1.347527 -1.364275 H -1.445396 -0.658124 -1.131226 H -1.841432 -2.219824 -1.975424 H -2.698663 -1.831827 -0.495721 C -3.282335 -0.617085 -2.221807 O -2.968119 0.249975 -3.003609 N -4.567243 -1.006665 -1.986032 H -4.844309 -1.789673 -1.368666 C -5.751079 -0.263707 -2.434613 H -5.729022 -0.242127 -3.521065 H -6.594484 -0.757123 -1.992584 H -5.747566 0.769828 -2.083935 NMA-30water-NPT-pos-1_03859 FINAL SINGLE POINT ENERGY -248.234145285291 Magnitude (Debye) : 4.11678 C -2.232608 -1.344469 -1.365602 H -1.463542 -0.647079 -1.127875 H -1.850816 -2.205816 -1.952867 H -2.711971 -1.847079 -0.512463 C -3.278498 -0.613553 -2.217396 O -2.961761 0.259444 -3.004780 N -4.561464 -1.003607 -1.994941 H -4.817049 -1.768999 -1.356284 C -5.744761 -0.264176 -2.439405 H -5.723846 -0.252153 -3.519281 H -6.579259 -0.770673 -2.003774 H -5.723207 0.785489 -2.103145 NMA-30water-NPT-pos-1_03860 FINAL SINGLE POINT ENERGY -248.234159086254 Magnitude (Debye) : 4.19284 C -2.228338 -1.342632 -1.367811 H -1.476926 -0.635577 -1.122928 H -1.858108 -2.184063 -1.928957 H -2.722262 -1.856163 -0.529798 C -3.275535 -0.611258 -2.211906 O -2.955352 0.269427 -3.006309 N -4.555629 -1.000700 -2.003480 H -4.782917 -1.743488 -1.347540 C -5.737602 -0.264317 -2.444306 H -5.722600 -0.263429 -3.520833 H -6.566249 -0.787142 -2.014275 H -5.698908 0.796383 -2.122462 NMA-30water-NPT-pos-1_03861 FINAL SINGLE POINT ENERGY -248.232866149928 Magnitude (Debye) : 4.27394 C -2.225711 -1.341557 -1.370513 H -1.484206 -0.622980 -1.115572 H -1.859350 -2.161761 -1.909840 H -2.729389 -1.858460 -0.546465 C -3.273300 -0.609721 -2.205925 O -2.949014 0.279619 -3.007952 N -4.549622 -0.997809 -2.011760 H -4.744511 -1.716653 -1.340027 C -5.729700 -0.264060 -2.449298 H -5.725115 -0.275710 -3.527105 H -6.555644 -0.805129 -2.023561 H -5.676039 0.800212 -2.141847 NMA-30water-NPT-pos-1_03862 FINAL SINGLE POINT ENERGY -248.231362305758 Magnitude (Debye) : 4.35732 C -2.224944 -1.340497 -1.373278 H -1.486105 -0.610233 -1.105772 H -1.850554 -2.146828 -1.901654 H -2.733781 -1.854330 -0.560524 C -3.271572 -0.608431 -2.200033 O -2.942825 0.289714 -3.009438 N -4.543272 -0.994753 -2.019930 H -4.704713 -1.692663 -1.330463 C -5.721199 -0.263531 -2.454437 H -5.730962 -0.288765 -3.537799 H -6.546513 -0.822670 -2.031637 H -5.655726 0.796570 -2.160839 NMA-30water-NPT-pos-1_03863 FINAL SINGLE POINT ENERGY -248.230906354263 Magnitude (Debye) : 4.43879 C -2.225904 -1.338825 -1.375857 H -1.484787 -0.599478 -1.094217 H -1.829674 -2.143375 -1.907512 H -2.736225 -1.845034 -0.569840 C -3.270060 -0.606895 -2.194753 O -2.936823 0.299440 -3.010501 N -4.536415 -0.991436 -2.028055 H -4.666016 -1.674414 -1.316447 C -5.712254 -0.263039 -2.459858 H -5.739455 -0.302345 -3.551036 H -6.537367 -0.837614 -2.038793 H -5.638728 0.787061 -2.178610 NMA-30water-NPT-pos-1_03864 FINAL SINGLE POINT ENERGY -248.230558226947 Magnitude (Debye) : 4.51084 C -2.228095 -1.336418 -1.378343 H -1.482754 -0.593060 -1.081999 H -1.798355 -2.148489 -1.925379 H -2.737511 -1.832419 -0.572712 C -3.268435 -0.604679 -2.190520 O -2.931013 0.308578 -3.010910 N -4.528938 -0.987963 -2.035999 H -4.630192 -1.661969 -1.298247 C -5.703005 -0.263014 -2.465749 H -5.749669 -0.316149 -3.564111 H -6.526864 -0.848097 -2.045287 H -5.625411 0.775011 -2.194101 NMA-30water-NPT-pos-1_03865 FINAL SINGLE POINT ENERGY -248.228971703717 Magnitude (Debye) : 4.56411 C -2.230830 -1.333598 -1.381054 H -1.481971 -0.592605 -1.070221 H -1.761345 -2.154542 -1.949513 H -2.738053 -1.818414 -0.568506 C -3.266369 -0.601433 -2.187685 O -2.925391 0.316975 -3.010506 N -4.520800 -0.984621 -2.043442 H -4.598494 -1.652833 -1.278938 C -5.693575 -0.263899 -2.472298 H -5.760529 -0.329829 -3.574476 H -6.514355 -0.852952 -2.051104 H -5.615821 0.764597 -2.206273 NMA-30water-NPT-pos-1_03866 FINAL SINGLE POINT ENERGY -248.226827104513 Magnitude (Debye) : 4.59097 C -2.233496 -1.330828 -1.384272 H -1.483413 -0.598509 -1.059699 H -1.724278 -2.153998 -1.973672 H -2.737666 -1.804531 -0.558059 C -3.263584 -0.596908 -2.186514 O -2.919966 0.324548 -3.009212 N -4.512044 -0.981753 -2.050021 H -4.571992 -1.643727 -1.262738 C -5.684077 -0.266013 -2.479644 H -5.770949 -0.343020 -3.580520 H -6.500162 -0.851937 -2.055839 H -5.609839 0.759340 -2.214476 NMA-30water-NPT-pos-1_03867 FINAL SINGLE POINT ENERGY -248.225791271502 Magnitude (Debye) : 4.58792 C -2.235713 -1.328523 -1.388114 H -1.486942 -0.609796 -1.050772 H -1.691988 -2.142109 -1.993124 H -2.735631 -1.791672 -0.543641 C -3.259883 -0.590970 -2.187179 O -2.914765 0.331277 -3.007046 N -4.502788 -0.979629 -2.055473 H -4.551676 -1.632274 -1.253112 C -5.674604 -0.269416 -2.487823 H -5.779970 -0.355387 -3.582005 H -6.485552 -0.845750 -2.058699 H -5.607340 0.760502 -2.218814 NMA-30water-NPT-pos-1_03868 FINAL SINGLE POINT ENERGY -248.226576729529 Magnitude (Debye) : 4.55555 C -2.237347 -1.326986 -1.392531 H -1.491415 -0.624287 -1.043255 H -1.667804 -2.117351 -2.005217 H -2.731048 -1.780272 -0.528423 C -3.255168 -0.583617 -2.189747 O -2.909826 0.337210 -3.004115 N -4.493218 -0.978372 -2.059721 H -4.538339 -1.617800 -1.251607 C -5.665239 -0.273873 -2.496743 H -5.786888 -0.366694 -3.580141 H -6.472415 -0.835801 -2.058669 H -5.608218 0.766467 -2.220261 NMA-30water-NPT-pos-1_03869 FINAL SINGLE POINT ENERGY -248.228618547035 Magnitude (Debye) : 4.49784 C -2.238461 -1.326356 -1.397363 H -1.495071 -0.639045 -1.036530 H -1.653294 -2.081121 -2.009416 H -2.723278 -1.770635 -0.515676 C -3.249437 -0.574983 -2.194155 O -2.905177 0.342462 -3.000597 N -4.483548 -0.977943 -2.062894 H -4.532423 -1.601477 -1.257412 C -5.656059 -0.278962 -2.506177 H -5.791326 -0.376845 -3.577325 H -6.462615 -0.823755 -2.054833 H -5.612268 0.773621 -2.220420 NMA-30water-NPT-pos-1_03870 FINAL SINGLE POINT ENERGY -248.230603686091 Magnitude (Debye) : 4.42197 C -2.239220 -1.326532 -1.402356 H -1.496213 -0.651099 -1.029823 H -1.647995 -2.037451 -2.007347 H -2.712254 -1.763192 -0.508028 C -3.242771 -0.565346 -2.200179 O -2.900811 0.347211 -2.996725 N -4.473975 -0.978136 -2.065300 H -4.533921 -1.586095 -1.267453 C -5.647163 -0.284248 -2.515795 H -5.793228 -0.385922 -3.576491 H -6.457179 -0.810982 -2.046821 H -5.619025 0.778019 -2.221069 NMA-30water-NPT-pos-1_03871 FINAL SINGLE POINT ENERGY -248.231395621832 Magnitude (Debye) : 4.33819 C -2.239836 -1.327106 -1.407153 H -1.494001 -0.658284 -1.022601 H -1.649090 -1.992731 -2.002884 H -2.698597 -1.758617 -0.506949 C -3.235316 -0.555120 -2.207423 O -2.896669 0.351699 -2.992764 N -4.464635 -0.978635 -2.067350 H -4.542374 -1.575285 -1.277251 C -5.638683 -0.289427 -2.525222 H -5.792756 -0.394148 -3.580120 H -6.455731 -0.798207 -2.035184 H -5.627704 0.776786 -2.223737 NMA-30water-NPT-pos-1_03872 FINAL SINGLE POINT ENERGY -248.231011442460 Magnitude (Debye) : 4.25827 C -2.240501 -1.327378 -1.411306 H -1.488944 -0.659830 -1.014908 H -1.651556 -1.954851 -2.001763 H -2.683574 -1.757834 -0.512503 C -3.227265 -0.544836 -2.215338 O -2.892640 0.356222 -2.988996 N -4.455593 -0.979125 -2.069407 H -4.556850 -1.572021 -1.282894 C -5.630778 -0.294381 -2.534131 H -5.790123 -0.401816 -3.589230 H -6.456553 -0.785564 -2.021431 H -5.637243 0.768870 -2.229449 NMA-30water-NPT-pos-1_03873 FINAL SINGLE POINT ENERGY -248.230676807318 Magnitude (Debye) : 4.19199 C -2.241277 -1.326563 -1.414423 H -1.482731 -0.656406 -1.007423 H -1.649904 -1.930818 -2.009722 H -2.668933 -1.761954 -0.523390 C -3.218843 -0.535097 -2.223271 O -2.888577 0.361102 -2.985707 N -4.446880 -0.979433 -2.071620 H -4.575804 -1.576893 -1.283402 C -5.623608 -0.299171 -2.542330 H -5.785456 -0.409212 -3.602885 H -6.457258 -0.772977 -2.007684 H -5.646438 0.755263 -2.238596 NMA-30water-NPT-pos-1_03874 FINAL SINGLE POINT ENERGY -248.230945726909 Magnitude (Debye) : 4.14593 C -2.241908 -1.324149 -1.416435 H -1.477550 -0.649666 -1.001203 H -1.641612 -1.923245 -2.029091 H -2.656608 -1.772154 -0.537357 C -3.210294 -0.526518 -2.230562 O -2.884335 0.366660 -2.983170 N -4.438553 -0.979581 -2.073880 H -4.596949 -1.587646 -1.281433 C -5.617306 -0.303991 -2.549799 H -5.778791 -0.416583 -3.618575 H -6.455676 -0.760579 -1.996122 H -5.654111 0.738823 -2.250956 NMA-30water-NPT-pos-1_03875 FINAL SINGLE POINT ENERGY -248.230948561200 Magnitude (Debye) : 4.12364 C -2.241784 -1.320109 -1.417721 H -1.475317 -0.641592 -0.997273 H -1.629061 -1.928972 -2.056889 H -2.648263 -1.789356 -0.552079 C -3.201872 -0.519644 -2.236652 O -2.879811 0.373162 -2.981619 N -4.430724 -0.979716 -2.075948 H -4.617473 -1.600503 -1.281531 C -5.611952 -0.309102 -2.556665 H -5.770193 -0.424169 -3.633233 H -6.450534 -0.748931 -1.988462 H -5.659274 0.723640 -2.265852 NMA-30water-NPT-pos-1_03876 FINAL SINGLE POINT ENERGY -248.230428699268 Magnitude (Debye) : 4.12632 C -2.240221 -1.314807 -1.418875 H -1.477112 -0.633884 -0.996241 H -1.617462 -1.941573 -2.086887 H -2.644756 -1.813680 -0.566309 C -3.193821 -0.514864 -2.241175 O -2.874975 0.380771 -2.981222 N -4.423552 -0.979986 -2.077630 H -4.634604 -1.612035 -1.287684 C -5.607571 -0.314726 -2.563136 H -5.759886 -0.432238 -3.644295 H -6.441806 -0.739028 -1.985625 H -5.661215 0.713825 -2.282487 NMA-30water-NPT-pos-1_03877 FINAL SINGLE POINT ENERGY -248.230321271037 Magnitude (Debye) : 4.15273 C -2.236793 -1.308797 -1.420386 H -1.482882 -0.627532 -0.998028 H -1.611608 -1.954695 -2.112959 H -2.645821 -1.843916 -0.580616 C -3.186358 -0.512351 -2.244011 O -2.869883 0.389510 -2.982042 N -4.417206 -0.980458 -2.078883 H -4.646196 -1.620361 -1.301831 C -5.604128 -0.320935 -2.569415 H -5.748325 -0.441102 -3.650434 H -6.430729 -0.732144 -1.987584 H -5.659502 0.711909 -2.300356 NMA-30water-NPT-pos-1_03878 FINAL SINGLE POINT ENERGY -248.231010717949 Magnitude (Debye) : 4.19996 C -2.231443 -1.302712 -1.422512 H -1.491385 -0.622596 -1.001779 H -1.614268 -1.963693 -2.130893 H -2.650176 -1.877468 -0.597073 C -3.179652 -0.512036 -2.245274 O -2.864661 0.399249 -2.984023 N -4.411805 -0.981076 -2.079831 H -4.651109 -1.625620 -1.323373 C -5.601523 -0.327568 -2.575639 H -5.736168 -0.451120 -3.651864 H -6.419501 -0.729569 -1.993443 H -5.653936 0.717650 -2.319493 NMA-30water-NPT-pos-1_03879 FINAL SINGLE POINT ENERGY -248.231932008590 Magnitude (Debye) : 4.26578 C -2.224427 -1.297170 -1.425328 H -1.500394 -0.618255 -1.005965 H -1.625977 -1.965960 -2.138799 H -2.656027 -1.910903 -0.618107 C -3.173808 -0.513633 -2.245260 O -2.859471 0.409723 -2.986987 N -4.407367 -0.981649 -2.080744 H -4.649349 -1.630004 -1.349316 C -5.599591 -0.334266 -2.581829 H -5.724184 -0.462683 -3.650254 H -6.410664 -0.732304 -2.001757 H -5.644551 0.728108 -2.340329 NMA-30water-NPT-pos-1_03880 FINAL SINGLE POINT ENERGY -248.232462236999 Magnitude (Debye) : 4.34877 C -2.216186 -1.292667 -1.428794 H -1.507269 -0.613189 -1.008716 H -1.645207 -1.960906 -2.137084 H -2.661642 -1.940783 -0.645306 C -3.168855 -0.516694 -2.244363 O -2.854471 0.420573 -2.990657 N -4.403786 -0.981877 -2.081964 H -4.641920 -1.637277 -1.375041 C -5.598117 -0.340600 -2.587896 H -5.713122 -0.476204 -3.648242 H -6.406249 -0.740718 -2.011085 H -5.631663 0.738922 -2.363293 NMA-30water-NPT-pos-1_03881 FINAL SINGLE POINT ENERGY -248.232349616903 Magnitude (Debye) : 4.44796 C -2.207222 -1.289439 -1.432762 H -1.509846 -0.606323 -1.008387 H -1.668499 -1.950017 -2.128477 H -2.665790 -1.964405 -0.678725 C -3.164753 -0.520674 -2.243002 O -2.849793 0.431397 -2.994700 N -4.400861 -0.981455 -2.083780 H -4.630232 -1.651360 -1.396069 C -5.596896 -0.346228 -2.593668 H -5.703577 -0.492071 -3.648569 H -6.406982 -0.754294 -2.020581 H -5.615893 0.745902 -2.388462 NMA-30water-NPT-pos-1_03882 FINAL SINGLE POINT ENERGY -248.231340294041 Magnitude (Debye) : 4.55832 C -2.198004 -1.287353 -1.436955 H -1.507338 -0.597647 -1.004155 H -1.690665 -1.936896 -2.118017 H -2.667998 -1.980311 -0.716706 C -3.161403 -0.524989 -2.241574 O -2.845540 0.441791 -2.998771 N -4.398380 -0.980240 -2.086267 H -4.615215 -1.674055 -1.410474 C -5.595778 -0.351004 -2.598981 H -5.695894 -0.510540 -3.653007 H -6.411983 -0.771586 -2.030280 H -5.598116 0.746205 -2.415434 NMA-30water-NPT-pos-1_03883 FINAL SINGLE POINT ENERGY -248.229126836681 Magnitude (Debye) : 4.66939 C -2.188890 -1.285914 -1.440997 H -1.500630 -0.588542 -0.996306 H -1.705547 -1.926661 -2.112339 H -2.668648 -1.988568 -0.756078 C -3.158666 -0.529061 -2.240439 O -2.841792 0.451389 -3.002560 N -4.396195 -0.978369 -2.089214 H -4.596893 -1.703525 -1.420099 C -5.594705 -0.355021 -2.603774 H -5.690137 -0.531614 -3.661563 H -6.419151 -0.790480 -2.040902 H -5.579368 0.738970 -2.443390 NMA-30water-NPT-pos-1_03884 FINAL SINGLE POINT ENERGY -248.226533874313 Magnitude (Debye) : 4.76761 C -2.180053 -1.284481 -1.444599 H -1.491762 -0.581335 -0.986019 H -1.707934 -1.923785 -2.117305 H -2.668870 -1.990761 -0.792706 C -3.156389 -0.532361 -2.239923 O -2.838627 0.459884 -3.005817 N -4.394221 -0.976206 -2.092240 H -4.574912 -1.735136 -1.429245 C -5.593697 -0.358595 -2.608157 H -5.686148 -0.554964 -3.672493 H -6.426016 -0.808668 -2.053322 H -5.560730 0.725520 -2.471254 NMA-30water-NPT-pos-1_03885 FINAL SINGLE POINT ENERGY -248.224683098745 Magnitude (Debye) : 4.84014 C -2.171404 -1.282648 -1.447818 H -1.482981 -0.578385 -0.974828 H -1.696042 -1.928957 -2.134553 H -2.670123 -1.989535 -0.822421 C -3.154421 -0.534440 -2.240317 O -2.836123 0.467044 -3.008374 N -4.392406 -0.974174 -2.094981 H -4.549341 -1.763787 -1.442250 C -5.592827 -0.362206 -2.612387 H -5.683649 -0.579960 -3.683097 H -6.430575 -0.824118 -2.068050 H -5.543223 0.709125 -2.497904 NMA-30water-NPT-pos-1_03886 FINAL SINGLE POINT ENERGY -248.223745709775 Magnitude (Debye) : 4.87732 C -2.162662 -1.280457 -1.451113 H -1.475946 -0.581268 -0.964071 H -1.672234 -1.938208 -2.160302 H -2.673457 -1.987567 -0.842199 C -3.152634 -0.534961 -2.241871 O -2.834364 0.472723 -3.010150 N -4.390707 -0.972611 -2.097214 H -4.521030 -1.785825 -1.461858 C -5.592183 -0.366389 -2.616803 H -5.682348 -0.605797 -3.690801 H -6.431864 -0.835428 -2.084903 H -5.527712 0.694164 -2.522395 NMA-30water-NPT-pos-1_03887 FINAL SINGLE POINT ENERGY -248.223639791490 Magnitude (Debye) : 4.87397 C -2.153578 -1.278304 -1.455081 H -1.471314 -0.590328 -0.954513 H -1.641234 -1.945498 -2.187882 H -2.678750 -1.986356 -0.851121 C -3.150927 -0.533721 -2.244753 O -2.833428 0.476858 -3.011143 N -4.389067 -0.971689 -2.098888 H -4.491517 -1.799984 -1.488658 C -5.591815 -0.371580 -2.621729 H -5.681983 -0.631649 -3.693988 H -6.430192 -0.842011 -2.102890 H -5.514883 0.684567 -2.544154 NMA-30water-NPT-pos-1_03888 FINAL SINGLE POINT ENERGY -248.224403833550 Magnitude (Debye) : 4.83042 C -2.144117 -1.276734 -1.460179 H -1.468679 -0.604596 -0.946178 H -1.607914 -1.945707 -2.210939 H -2.684436 -1.985639 -0.850554 C -3.149217 -0.530664 -2.249018 O -2.833361 0.479467 -3.011417 N -4.387394 -0.971370 -2.100105 H -4.462721 -1.807679 -1.521118 C -5.591680 -0.377953 -2.627403 H -5.682321 -0.656819 -3.692411 H -6.427051 -0.844110 -2.120278 H -5.505301 0.682032 -2.563043 NMA-30water-NPT-pos-1_03889 FINAL SINGLE POINT ENERGY -248.225786982728 Magnitude (Debye) : 4.75298 C -2.134461 -1.276252 -1.466635 H -1.466787 -0.622027 -0.938407 H -1.576113 -1.935927 -2.225083 H -2.688018 -1.983888 -0.843454 C -3.147429 -0.525878 -2.254581 O -2.834163 0.480644 -3.011078 N -4.385551 -0.971411 -2.101080 H -4.436548 -1.812810 -1.556043 C -5.591604 -0.385356 -2.633921 H -5.683156 -0.680858 -3.687229 H -6.424687 -0.842603 -2.134866 H -5.499471 0.685181 -2.579274 NMA-30water-NPT-pos-1_03890 FINAL SINGLE POINT ENERGY -248.227822959434 Magnitude (Debye) : 4.65292 C -2.124908 -1.277187 -1.474463 H -1.464059 -0.640042 -0.930184 H -1.548242 -1.915568 -2.228305 H -2.686984 -1.979375 -0.833308 C -3.145482 -0.519589 -2.261217 O -2.835773 0.480553 -3.010258 N -4.383368 -0.971435 -2.102053 H -4.414493 -1.820650 -1.589600 C -5.591325 -0.393402 -2.641224 H -5.684314 -0.703634 -3.680730 H -6.425316 -0.838602 -2.144491 H -5.497798 0.690345 -2.593235 NMA-30water-NPT-pos-1_03891 FINAL SINGLE POINT ENERGY -248.230704425558 Magnitude (Debye) : 4.54241 C -2.115753 -1.279580 -1.483482 H -1.459344 -0.656275 -0.920691 H -1.525090 -1.886199 -2.221063 H -2.679581 -1.971070 -0.823253 C -3.143304 -0.512143 -2.268581 O -2.838082 0.479422 -3.009114 N -4.380679 -0.971105 -2.103179 H -4.397389 -1.835464 -1.618970 C -5.590593 -0.401658 -2.649103 H -5.685693 -0.725312 -3.675750 H -6.430109 -0.832919 -2.147700 H -5.500453 0.693293 -2.605363 NMA-30water-NPT-pos-1_03892 FINAL SINGLE POINT ENERGY -248.233526204039 Magnitude (Debye) : 4.43114 C -2.107238 -1.283126 -1.493307 H -1.452588 -0.669209 -0.909898 H -1.505578 -1.851428 -2.206376 H -2.665234 -1.959111 -0.815543 C -3.140840 -0.503992 -2.276258 O -2.840948 0.477536 -3.007832 N -4.377367 -0.970337 -2.104438 H -4.385445 -1.857830 -1.643764 C -5.589293 -0.409815 -2.657257 H -5.687295 -0.746193 -3.674788 H -6.438474 -0.825727 -2.144295 H -5.507267 0.690778 -2.616102 NMA-30water-NPT-pos-1_03893 FINAL SINGLE POINT ENERGY -248.234722549594 Magnitude (Debye) : 4.32375 C -2.099563 -1.287189 -1.503370 H -1.444987 -0.678365 -0.898799 H -1.486571 -1.816600 -2.189724 H -2.644647 -1.944902 -0.811287 C -3.138075 -0.495665 -2.283803 O -2.844221 0.475233 -3.006633 N -4.373391 -0.969347 -2.105663 H -4.378446 -1.884104 -1.665900 C -5.587496 -0.417773 -2.665390 H -5.689220 -0.766464 -3.679083 H -6.448128 -0.816676 -2.135405 H -5.517713 0.681412 -2.625918 NMA-30water-NPT-pos-1_03894 FINAL SINGLE POINT ENERGY -248.234073832709 Magnitude (Debye) : 4.22200 C -2.092907 -1.290954 -1.513036 H -1.438500 -0.683965 -0.889130 H -1.463478 -1.787703 -2.177929 H -2.619684 -1.930974 -0.810377 C -3.135038 -0.487749 -2.290792 O -2.847769 0.472888 -3.005776 N -4.368817 -0.968511 -2.106662 H -4.375917 -1.908629 -1.688089 C -5.585430 -0.425641 -2.673307 H -5.691618 -0.785984 -3.688100 H -6.455974 -0.805357 -2.123060 H -5.530972 0.665942 -2.635317 NMA-30water-NPT-pos-1_03895 FINAL SINGLE POINT ENERGY -248.233234732334 Magnitude (Debye) : 4.12796 C -2.087322 -1.293689 -1.521881 H -1.435057 -0.686412 -0.882782 H -1.432604 -1.769055 -2.176270 H -2.593011 -1.920604 -0.811679 C -3.131806 -0.480847 -2.296847 O -2.851484 0.470894 -3.005549 N -4.363815 -0.968175 -2.107326 H -4.377196 -1.926495 -1.712385 C -5.583402 -0.433682 -2.680955 H -5.694639 -0.804287 -3.699764 H -6.459218 -0.791789 -2.109521 H -5.546040 0.647066 -2.644841 NMA-30water-NPT-pos-1_03896 FINAL SINGLE POINT ENERGY -248.233233300572 Magnitude (Debye) : 4.04613 C -2.082567 -1.295016 -1.529932 H -1.435938 -0.685917 -0.881262 H -1.394344 -1.761099 -2.185321 H -2.567433 -1.917110 -0.813638 C -3.128484 -0.475535 -2.301671 O -2.855292 0.469624 -3.006238 N -4.358626 -0.968529 -2.107667 H -4.381477 -1.935186 -1.739524 C -5.581698 -0.442212 -2.688387 H -5.698403 -0.820795 -3.711296 H -6.456178 -0.776646 -2.096684 H -5.561841 0.628721 -2.655065 NMA-30water-NPT-pos-1_03897 FINAL SINGLE POINT ENERGY -248.233516457712 Magnitude (Debye) : 3.98409 C -2.078129 -1.294965 -1.537598 H -1.441481 -0.682345 -0.885337 H -1.353717 -1.760704 -2.200980 H -2.545032 -1.922838 -0.815274 C -3.125175 -0.472293 -2.305063 O -2.859138 0.469386 -3.008075 N -4.353506 -0.969558 -2.107801 H -4.387881 -1.935198 -1.768854 C -5.580491 -0.451468 -2.695694 H -5.702971 -0.835100 -3.720156 H -6.446643 -0.761236 -2.085669 H -5.577321 0.614769 -2.666566 NMA-30water-NPT-pos-1_03898 FINAL SINGLE POINT ENERGY -248.233456517481 Magnitude (Debye) : 3.95007 C -2.073486 -1.293850 -1.545331 H -1.451100 -0.675211 -0.894866 H -1.317512 -1.763497 -2.217548 H -2.526491 -1.938196 -0.817126 C -3.121951 -0.471439 -2.306936 O -2.862971 0.470371 -3.011179 N -4.348657 -0.971031 -2.107912 H -4.395550 -1.930011 -1.798576 C -5.579784 -0.461471 -2.702929 H -5.708332 -0.847200 -3.724747 H -6.431840 -0.747292 -2.076637 H -5.591481 0.607397 -2.679887 NMA-30water-NPT-pos-1_03899 FINAL SINGLE POINT ENERGY -248.232967272212 Magnitude (Debye) : 3.95081 C -2.068325 -1.292117 -1.553381 H -1.463483 -0.663794 -0.908822 H -1.291354 -1.765725 -2.230415 H -2.511077 -1.961394 -0.821347 C -3.118830 -0.473067 -2.307342 O -2.866740 0.472619 -3.015517 N -4.344188 -0.972560 -2.108196 H -4.403734 -1.925247 -1.826264 C -5.579397 -0.471951 -2.710068 H -5.714409 -0.857597 -3.724777 H -6.414105 -0.736651 -2.068830 H -5.603370 0.606111 -2.695462 NMA-30water-NPT-pos-1_03900 FINAL SINGLE POINT ENERGY -248.232542302469 Magnitude (Debye) : 3.98900 C -2.062565 -1.290232 -1.561776 H -1.476977 -0.647367 -0.925545 H -1.278422 -1.764916 -2.237052 H -2.497260 -1.989091 -0.830801 C -3.115775 -0.477028 -2.306483 O -2.870389 0.476008 -3.020894 N -4.340122 -0.973758 -2.108802 H -4.411805 -1.926506 -1.849711 C -5.579026 -0.482418 -2.716995 H -5.721114 -0.867292 -3.721295 H -6.396261 -0.730895 -2.060921 H -5.612105 0.608083 -2.713518 NMA-30water-NPT-pos-1_03901 FINAL SINGLE POINT ENERGY -248.232543702591 Magnitude (Debye) : 4.06061 C -2.056294 -1.288563 -1.570387 H -1.490086 -0.625595 -0.943246 H -1.279210 -1.759954 -2.237117 H -2.483476 -2.017473 -0.847844 C -3.112716 -0.482942 -2.304717 O -2.873876 0.480269 -3.026992 N -4.336443 -0.974467 -2.109781 H -4.419108 -1.936303 -1.867821 C -5.578357 -0.492309 -2.723510 H -5.728409 -0.877661 -3.716390 H -6.380785 -0.731013 -2.051648 H -5.616979 0.609506 -2.733993 NMA-30water-NPT-pos-1_03902 FINAL SINGLE POINT ENERGY -248.232472145900 Magnitude (Debye) : 4.15421 C -2.049716 -1.287289 -1.578971 H -1.501954 -0.598984 -0.960578 H -1.291501 -1.751099 -2.232423 H -2.468673 -2.043209 -0.873471 C -3.109581 -0.490257 -2.302525 O -2.877184 0.485036 -3.033426 N -4.333160 -0.974885 -2.111082 H -4.424803 -1.952454 -1.880846 C -5.577170 -0.501160 -2.729361 H -5.736317 -0.890176 -3.712475 H -6.369015 -0.737178 -2.040546 H -5.617588 0.607033 -2.756540 NMA-30water-NPT-pos-1_03903 FINAL SINGLE POINT ENERGY -248.231275992219 Magnitude (Debye) : 4.25428 C -2.043131 -1.286324 -1.587187 H -1.512560 -0.569157 -0.977005 H -1.310379 -1.740024 -2.226938 H -2.452575 -2.064101 -0.906980 C -3.106327 -0.498320 -2.300467 O -2.880330 0.489893 -3.039809 N -4.330329 -0.975459 -2.112609 H -4.427943 -1.969595 -1.889816 C -5.575420 -0.508724 -2.734310 H -5.744844 -0.906016 -3.711280 H -6.360823 -0.748725 -2.028373 H -5.613904 0.598724 -2.780596 NMA-30water-NPT-pos-1_03904 FINAL SINGLE POINT ENERGY -248.228781381413 Magnitude (Debye) : 4.34618 C -2.036927 -1.285320 -1.594645 H -1.522490 -0.538705 -0.992726 H -1.328745 -1.729572 -2.226401 H -2.435757 -2.079467 -0.946013 C -3.102969 -0.506465 -2.299117 O -2.883367 0.494429 -3.045812 N -4.328045 -0.976666 -2.114288 H -4.427788 -1.982197 -1.895767 C -5.573236 -0.515019 -2.738221 H -5.753834 -0.925688 -3.712985 H -6.354977 -0.764329 -2.016917 H -5.606280 0.584472 -2.805518 NMA-30water-NPT-pos-1_03905 FINAL SINGLE POINT ENERGY -248.226263758044 Magnitude (Debye) : 4.41936 C -2.031462 -1.283791 -1.601050 H -1.532431 -0.510614 -1.008247 H -1.339345 -1.722631 -2.236657 H -2.419528 -2.090268 -0.986916 C -3.099594 -0.514079 -2.299011 O -2.886368 0.498276 -3.051191 N -4.326401 -0.978849 -2.116094 H -4.424051 -1.986779 -1.899309 C -5.570867 -0.520331 -2.741119 H -5.762877 -0.948865 -3.716068 H -6.349889 -0.782287 -2.008346 H -5.595382 0.566033 -2.830725 NMA-30water-NPT-pos-1_03906 FINAL SINGLE POINT ENERGY -248.225003481442 Magnitude (Debye) : 4.46775 C -2.026828 -1.281347 -1.606432 H -1.542691 -0.487551 -1.023900 H -1.338323 -1.720061 -2.260521 H -2.405566 -2.098796 -1.025453 C -3.096348 -0.520654 -2.300594 O -2.889409 0.501140 -3.055788 N -4.325438 -0.982134 -2.118053 H -4.416976 -1.982820 -1.900468 C -5.568578 -0.525132 -2.743155 H -5.771314 -0.974552 -3.717982 H -6.344299 -0.800803 -2.004456 H -5.582056 0.546633 -2.855797 NMA-30water-NPT-pos-1_03907 FINAL SINGLE POINT ENERGY -248.224646830557 Magnitude (Debye) : 4.48908 C -2.022729 -1.277900 -1.611259 H -1.552925 -0.471262 -1.039491 H -1.327381 -1.719494 -2.295572 H -2.395301 -2.107719 -1.057868 C -3.093407 -0.525808 -2.304176 O -2.892533 0.502810 -3.059505 N -4.325093 -0.986403 -2.120220 H -4.407265 -1.972861 -1.898672 C -5.566560 -0.529957 -2.744536 H -5.778354 -1.001442 -3.716192 H -6.337681 -0.818208 -2.006141 H -5.567166 0.530025 -2.880501 NMA-30water-NPT-pos-1_03908 FINAL SINGLE POINT ENERGY -248.224387316176 Magnitude (Debye) : 4.48427 C -2.018675 -1.273689 -1.616233 H -1.562133 -0.462223 -1.054162 H -1.311968 -1.716661 -2.335492 H -2.389244 -2.118626 -1.081971 C -3.090942 -0.529302 -2.309908 O -2.895732 0.503162 -3.062282 N -4.325186 -0.991328 -2.122659 H -4.395904 -1.961892 -1.892839 C -5.564854 -0.535234 -2.745458 H -5.783227 -1.028291 -3.709039 H -6.330385 -0.833129 -2.013123 H -5.551468 0.519037 -2.904662 NMA-30water-NPT-pos-1_03909 FINAL SINGLE POINT ENERGY -248.224490415987 Magnitude (Debye) : 4.45663 C -2.014289 -1.269171 -1.621984 H -1.568852 -0.459622 -1.066465 H -1.297861 -1.707672 -2.373269 H -2.386661 -2.130945 -1.097632 C -3.089093 -0.531043 -2.317771 O -2.898947 0.502159 -3.064089 N -4.325442 -0.996484 -2.125414 H -4.383902 -1.955624 -1.881698 C -5.563339 -0.541148 -2.746081 H -5.785337 -1.054194 -3.696227 H -6.323594 -0.844583 -2.023947 H -5.535581 0.514243 -2.927945 NMA-30water-NPT-pos-1_03910 FINAL SINGLE POINT ENERGY -248.225657614275 Magnitude (Debye) : 4.40977 C -2.009437 -1.264882 -1.628915 H -1.571531 -0.461705 -1.074666 H -1.289142 -1.690275 -2.403400 H -2.385856 -2.142148 -1.106392 C -3.087965 -0.531080 -2.327592 O -2.902092 0.499851 -3.064947 N -4.325561 -1.001565 -2.128480 H -4.372035 -1.957611 -1.864461 C -5.561777 -0.547604 -2.746537 H -5.784408 -1.078773 -3.678934 H -6.319102 -0.851998 -2.036255 H -5.520051 0.513671 -2.949706 NMA-30water-NPT-pos-1_03911 FINAL SINGLE POINT ENERGY -248.228088357153 Magnitude (Debye) : 4.34603 C -2.004198 -1.261276 -1.637194 H -1.569031 -0.466513 -1.077282 H -1.287668 -1.664067 -2.422735 H -2.384842 -2.149013 -1.110539 C -3.087628 -0.529608 -2.339064 O -2.905080 0.496377 -3.064948 N -4.325286 -1.006563 -2.131765 H -4.360747 -1.966930 -1.841549 C -5.559900 -0.554324 -2.746919 H -5.780563 -1.102225 -3.659595 H -6.318824 -0.855101 -2.047363 H -5.505419 0.513814 -2.969089 NMA-30water-NPT-pos-1_03912 FINAL SINGLE POINT ENERGY -248.231261597072 Magnitude (Debye) : 4.26768 C -1.998794 -1.258563 -1.646756 H -1.561137 -0.472759 -1.073706 H -1.293031 -1.630334 -2.430761 H -2.381961 -2.148987 -1.112295 C -3.088131 -0.526963 -2.351767 O -2.907846 0.491967 -3.064280 N -4.324437 -1.011744 -2.135098 H -4.350298 -1.978727 -1.814710 C -5.557514 -0.560997 -2.747264 H -5.774314 -1.125191 -3.641321 H -6.324061 -0.853704 -2.055072 H -5.492204 0.511150 -2.985304 NMA-30water-NPT-pos-1_03913 FINAL SINGLE POINT ENERGY -248.234220515545 Magnitude (Debye) : 4.17933 C -1.993537 -1.256630 -1.657302 H -1.548826 -0.480358 -1.064616 H -1.302505 -1.591865 -2.429818 H -2.376246 -2.141023 -1.113340 C -3.089508 -0.523612 -2.365191 O -2.910362 0.486943 -3.063232 N -4.322934 -1.017456 -2.138286 H -4.340935 -1.987053 -1.786368 C -5.554599 -0.567430 -2.747545 H -5.766437 -1.148377 -3.626998 H -6.334808 -0.847501 -2.058424 H -5.480843 0.503338 -2.997915 NMA-30water-NPT-pos-1_03914 FINAL SINGLE POINT ENERGY -248.235889633008 Magnitude (Debye) : 4.08865 C -1.988826 -1.255061 -1.668302 H -1.534093 -0.490210 -1.051875 H -1.311074 -1.552617 -2.425125 H -2.367555 -2.125890 -1.114604 C -3.091786 -0.520129 -2.378756 O -2.912628 0.481710 -3.062186 N -4.320789 -1.023954 -2.141178 H -4.332936 -1.987483 -1.758745 C -5.551337 -0.573630 -2.747711 H -5.757765 -1.172021 -3.618313 H -6.349510 -0.836086 -2.057959 H -5.471601 0.489821 -3.007029 NMA-30water-NPT-pos-1_03915 FINAL SINGLE POINT ENERGY -248.236267277243 Magnitude (Debye) : 4.00511 C -1.985100 -1.253269 -1.679105 H -1.519385 -0.503415 -1.037971 H -1.312316 -1.516927 -2.423743 H -2.356530 -2.106105 -1.116222 C -3.094970 -0.517159 -2.391846 O -2.914658 0.476732 -3.061575 N -4.318085 -1.031302 -2.143701 H -4.326547 -1.978396 -1.733207 C -5.548058 -0.579815 -2.747728 H -5.749000 -1.195512 -3.615200 H -6.365486 -0.819198 -2.055310 H -5.464497 0.471925 -3.013343 NMA-30water-NPT-pos-1_03916 FINAL SINGLE POINT ENERGY -248.236439533313 Magnitude (Debye) : 3.93886 C -1.982651 -1.250697 -1.689207 H -1.506937 -0.520463 -1.025307 H -1.301133 -1.488079 -2.431433 H -2.344410 -2.085523 -1.117665 C -3.099022 -0.515349 -2.403852 O -2.916465 0.472488 -3.061819 N -4.314936 -1.039359 -2.145874 H -4.321912 -1.961235 -1.709852 C -5.545115 -0.586353 -2.747598 H -5.740657 -1.217436 -3.616034 H -6.379739 -0.797020 -2.052446 H -5.459249 0.452519 -3.018062 NMA-30water-NPT-pos-1_03917 FINAL SINGLE POINT ENERGY -248.236752650314 Magnitude (Debye) : 3.90033 C -1.981389 -1.247016 -1.698563 H -1.498249 -0.540768 -1.015634 H -1.277275 -1.467096 -2.448717 H -2.332637 -2.068499 -1.118126 C -3.103835 -0.515253 -2.414229 O -2.918041 0.469401 -3.063261 N -4.311452 -1.047787 -2.147800 H -4.319034 -1.940139 -1.687348 C -5.542766 -0.593628 -2.747344 H -5.733107 -1.236058 -3.618413 H -6.389744 -0.770341 -2.050951 H -5.455284 0.435161 -3.022650 NMA-30water-NPT-pos-1_03918 FINAL SINGLE POINT ENERGY -248.236596342691 Magnitude (Debye) : 3.89970 C -1.980838 -1.242202 -1.707575 H -1.493858 -0.562605 -1.009725 H -1.245895 -1.453022 -2.470453 H -2.322327 -2.058608 -1.117236 C -3.109209 -0.517228 -2.422568 O -2.919365 0.467757 -3.066103 N -4.307722 -1.056148 -2.149643 H -4.317783 -1.920700 -1.663228 C -5.541093 -0.601886 -2.746996 H -5.726677 -1.249930 -3.620055 H -6.393980 -0.740510 -2.051576 H -5.451842 0.422764 -3.028433 NMA-30water-NPT-pos-1_03919 FINAL SINGLE POINT ENERGY -248.235977628759 Magnitude (Debye) : 3.94250 C -1.980437 -1.236523 -1.716743 H -1.493379 -0.583360 -1.007291 H -1.214409 -1.444207 -2.489448 H -2.313810 -2.057380 -1.115788 C -3.114859 -0.521349 -2.428660 O -2.920422 0.467651 -3.070381 N -4.303826 -1.064077 -2.151543 H -4.317932 -1.907564 -1.635030 C -5.539996 -0.611105 -2.746601 H -5.721739 -1.258372 -3.619473 H -6.392198 -0.709253 -2.054070 H -5.448141 0.416289 -3.036183 NMA-30water-NPT-pos-1_03920 FINAL SINGLE POINT ENERGY -248.235146979051 Magnitude (Debye) : 4.02506 C -1.979797 -1.230466 -1.726372 H -1.495818 -0.600038 -1.007177 H -1.189236 -1.439198 -2.499949 H -2.306573 -2.063878 -1.115904 C -3.120433 -0.527383 -2.432524 O -2.921229 0.468963 -3.075973 N -4.299863 -1.071479 -2.153514 H -4.319175 -1.901811 -1.602033 C -5.539228 -0.620968 -2.746228 H -5.718775 -1.261711 -3.616317 H -6.385422 -0.678416 -2.057248 H -5.443521 0.414291 -3.045920 NMA-30water-NPT-pos-1_03921 FINAL SINGLE POINT ENERGY -248.234032957275 Magnitude (Debye) : 4.13420 C -1.978760 -1.224610 -1.736492 H -1.500076 -0.609963 -1.007896 H -1.174340 -1.436989 -2.499019 H -2.299624 -2.075402 -1.120384 C -3.125555 -0.534831 -2.434400 O -2.921851 0.471392 -3.082645 N -4.295986 -1.078578 -2.155390 H -4.321125 -1.900447 -1.566151 C -5.538473 -0.630952 -2.745961 H -5.718400 -1.261285 -3.611420 H -6.375655 -0.649695 -2.059291 H -5.437508 0.413669 -3.057061 NMA-30water-NPT-pos-1_03922 FINAL SINGLE POINT ENERGY -248.232724288960 Magnitude (Debye) : 4.25213 C -1.977352 -1.219474 -1.746890 H -1.505520 -0.611500 -1.008369 H -1.170882 -1.437025 -2.486691 H -2.292003 -2.088710 -1.131714 C -3.129870 -0.543022 -2.434698 O -2.922409 0.474520 -3.090114 N -4.292409 -1.085762 -2.156910 H -4.323346 -1.898586 -1.531018 C -5.537447 -0.640478 -2.745861 H -5.721325 -1.259186 -3.606504 H -6.365267 -0.624435 -2.058283 H -5.429822 0.411020 -3.068778 NMA-30water-NPT-pos-1_03923 FINAL SINGLE POINT ENERGY -248.231545708038 Magnitude (Debye) : 4.36236 C -1.975739 -1.215388 -1.757146 H -1.512341 -0.604486 -1.008522 H -1.177098 -1.439210 -2.465828 H -2.283148 -2.101036 -1.151284 C -3.133092 -0.551221 -2.433941 O -2.923060 0.477882 -3.098088 N -4.289390 -1.093390 -2.157845 H -4.325454 -1.892101 -1.500265 C -5.535980 -0.649058 -2.745942 H -5.728229 -1.257740 -3.603511 H -6.356151 -0.603568 -2.052901 H -5.420346 0.403799 -3.080333 NMA-30water-NPT-pos-1_03924 FINAL SINGLE POINT ENERGY -248.230453962669 Magnitude (Debye) : 4.45190 C -1.974220 -1.212439 -1.766670 H -1.521452 -0.590184 -1.009336 H -1.188231 -1.443948 -2.441883 H -2.273069 -2.110685 -1.179012 C -3.135028 -0.558724 -2.432687 O -2.923972 0.481027 -3.106299 N -4.287178 -1.101672 -2.158084 H -4.327197 -1.879069 -1.476200 C -5.534064 -0.656389 -2.746168 H -5.739540 -1.258787 -3.603661 H -6.349035 -0.587684 -2.042965 H -5.409083 0.390938 -3.091294 NMA-30water-NPT-pos-1_03925 FINAL SINGLE POINT ENERGY -248.229422324281 Magnitude (Debye) : 4.51221 C -1.973201 -1.210476 -1.774807 H -1.534002 -0.570797 -1.012350 H -1.197199 -1.452033 -2.421993 H -2.262391 -2.117335 -1.213292 C -3.135586 -0.564925 -2.431469 O -2.925295 0.483553 -3.114503 N -4.285945 -1.110622 -2.157674 H -4.328503 -1.860093 -1.459141 C -5.531834 -0.662404 -2.746480 H -5.755187 -1.263095 -3.606660 H -6.343340 -0.577135 -2.029538 H -5.396096 0.373015 -3.101618 NMA-30water-NPT-pos-1_03926 FINAL SINGLE POINT ENERGY -248.228910203556 Magnitude (Debye) : 4.53931 C -1.973021 -1.209197 -1.781057 H -1.550779 -0.548828 -1.018942 H -1.197171 -1.464014 -2.412559 H -2.252277 -2.122098 -1.251212 C -3.134778 -0.569360 -2.430749 O -2.927136 0.485124 -3.122471 N -4.285733 -1.120057 -2.156815 H -4.329476 -1.838060 -1.447209 C -5.529498 -0.667255 -2.746814 H -5.774464 -1.270236 -3.610588 H -6.337625 -0.572053 -2.014520 H -5.381456 0.352087 -3.111656 NMA-30water-NPT-pos-1_03927 FINAL SINGLE POINT ENERGY -248.229111811469 Magnitude (Debye) : 4.53401 C -1.973660 -1.208306 -1.785350 H -1.571799 -0.526538 -1.029756 H -1.185651 -1.479028 -2.415886 H -2.244181 -2.127234 -1.289073 C -3.132701 -0.571727 -2.430885 O -2.929544 0.485485 -3.129987 N -4.286430 -1.129634 -2.155829 H -4.330348 -1.817381 -1.436670 C -5.527244 -0.671248 -2.747098 H -5.796105 -1.278984 -3.612591 H -6.330298 -0.572277 -1.999994 H -5.365222 0.331189 -3.122042 NMA-30water-NPT-pos-1_03928 FINAL SINGLE POINT ENERGY -248.229343843136 Magnitude (Debye) : 4.50029 C -1.974649 -1.207664 -1.788100 H -1.596184 -0.505578 -1.044394 H -1.166211 -1.494274 -2.429006 H -2.239440 -2.135281 -1.323244 C -3.129535 -0.571895 -2.432119 O -2.932515 0.484468 -3.136857 N -4.287788 -1.138968 -2.155073 H -4.331358 -1.802427 -1.423259 C -5.525185 -0.674733 -2.747252 H -5.818552 -1.287945 -3.609911 H -6.320228 -0.577259 -1.987633 H -5.347509 0.313460 -3.133440 NMA-30water-NPT-pos-1_03929 FINAL SINGLE POINT ENERGY -248.229326273961 Magnitude (Debye) : 4.44188 C -1.975337 -1.207337 -1.789957 H -1.622306 -0.486808 -1.061388 H -1.145747 -1.506018 -2.446078 H -2.238800 -2.147697 -1.351079 C -3.125529 -0.569915 -2.434566 O -2.936006 0.481994 -3.142930 N -4.289485 -1.147791 -2.154782 H -4.332600 -1.795385 -1.404490 C -5.523334 -0.677982 -2.747196 H -5.840291 -1.296094 -3.600750 H -6.307129 -0.586036 -1.978319 H -5.328646 0.301034 -3.146164 NMA-30water-NPT-pos-1_03930 FINAL SINGLE POINT ENERGY -248.229073803788 Magnitude (Debye) : 4.36006 C -1.975231 -1.207569 -1.791520 H -1.648119 -0.470361 -1.078453 H -1.130680 -1.511074 -2.461470 H -2.242141 -2.163766 -1.371443 C -3.120994 -0.566017 -2.438228 O -2.939964 0.478083 -3.148136 N -4.291187 -1.156057 -2.154957 H -4.333942 -1.795044 -1.381435 C -5.521615 -0.681097 -2.746889 H -5.860154 -1.303096 -3.584743 H -6.291701 -0.597268 -1.971974 H -5.309348 0.294207 -3.159851 NMA-30water-NPT-pos-1_03931 FINAL SINGLE POINT ENERGY -248.228641190758 Magnitude (Debye) : 4.25503 C -1.974141 -1.208696 -1.793204 H -1.671591 -0.455959 -1.093032 H -1.125019 -1.507587 -2.471342 H -2.248569 -2.180659 -1.384559 C -3.116284 -0.560607 -2.442990 O -2.944344 0.472859 -3.152504 N -4.292608 -1.163893 -2.155416 H -4.335102 -1.797750 -1.358130 C -5.519902 -0.684003 -2.746340 H -5.877522 -1.309425 -3.563063 H -6.275531 -0.609355 -1.967604 H -5.290789 0.291423 -3.173437 NMA-30water-NPT-pos-1_03932 FINAL SINGLE POINT ENERGY -248.228263478161 Magnitude (Debye) : 4.12940 C -1.972159 -1.210995 -1.795210 H -1.691145 -0.443478 -1.103013 H -1.129926 -1.495173 -2.474080 H -2.256791 -2.194611 -1.391410 C -3.111773 -0.554244 -2.448640 O -2.949119 0.466548 -3.156179 N -4.293528 -1.171459 -2.155955 H -4.335813 -1.799534 -1.339293 C -5.518057 -0.686511 -2.745584 H -5.892372 -1.316265 -3.538165 H -6.260715 -0.620609 -1.963596 H -5.274435 0.290091 -3.185492 NMA-30water-NPT-pos-1_03933 FINAL SINGLE POINT ENERGY -248.228214107983 Magnitude (Debye) : 3.99056 C -1.969605 -1.214534 -1.797515 H -1.705924 -0.433456 -1.107314 H -1.143686 -1.474820 -2.470390 H -2.265510 -2.202335 -1.393161 C -3.107808 -0.547608 -2.454865 O -2.954273 0.459468 -3.159403 N -4.293797 -1.178840 -2.156475 H -4.335914 -1.797688 -1.328306 C -5.515981 -0.688416 -2.744637 H -5.905132 -1.325158 -3.513144 H -6.249227 -0.629444 -1.958290 H -5.261749 0.287663 -3.194697 NMA-30water-NPT-pos-1_03934 FINAL SINGLE POINT ENERGY -248.228268959863 Magnitude (Debye) : 3.85082 C -1.966982 -1.219095 -1.799861 H -1.715804 -0.427209 -1.106048 H -1.161720 -1.448707 -2.463349 H -2.273689 -2.201968 -1.390810 C -3.104677 -0.541449 -2.461260 O -2.959783 0.452007 -3.162477 N -4.293314 -1.186001 -2.157027 H -4.335369 -1.791384 -1.326220 C -5.513656 -0.689593 -2.743451 H -5.916303 -1.337372 -3.490782 H -6.242218 -0.634557 -1.950680 H -5.253874 0.282475 -3.200258 NMA-30water-NPT-pos-1_03935 FINAL SINGLE POINT ENERGY -248.228120025077 Magnitude (Debye) : 3.72585 C -1.964920 -1.224207 -1.801800 H -1.721176 -0.426420 -1.100206 H -1.177122 -1.419800 -2.458012 H -2.280669 -2.193483 -1.385042 C -3.102573 -0.536530 -2.467351 O -2.965606 0.444596 -3.165715 N -4.292002 -1.192771 -2.157811 H -4.334237 -1.781732 -1.331486 C -5.511169 -0.690079 -2.741911 H -5.926010 -1.353203 -3.472595 H -6.239578 -0.635062 -1.940887 H -5.251398 0.274178 -3.202122 NMA-30water-NPT-pos-1_03936 FINAL SINGLE POINT ENERGY -248.228134599198 Magnitude (Debye) : 3.63209 C -1.963992 -1.229271 -1.802860 H -1.722637 -0.432493 -1.091120 H -1.182825 -1.390990 -2.459654 H -2.286206 -2.178718 -1.376176 C -3.101585 -0.533549 -2.472634 O -2.971671 0.437653 -3.169397 N -4.289794 -1.198867 -2.159141 H -4.332634 -1.771493 -1.340202 C -5.508703 -0.690098 -2.739854 H -5.933747 -1.371618 -3.458435 H -6.240018 -0.630553 -1.930125 H -5.254246 0.263830 -3.201031 NMA-30water-NPT-pos-1_03937 FINAL SINGLE POINT ENERGY -248.229072068541 Magnitude (Debye) : 3.58379 C -1.964414 -1.233717 -1.802832 H -1.720749 -0.445983 -1.079982 H -1.175506 -1.364115 -2.470518 H -2.290434 -2.161081 -1.364209 C -3.101699 -0.533052 -2.476651 O -2.977881 0.431530 -3.173721 N -4.286637 -1.203963 -2.161367 H -4.330683 -1.764225 -1.347234 C -5.506481 -0.690021 -2.737092 H -5.938543 -1.390535 -3.446875 H -6.241599 -0.621109 -1.920155 H -5.261720 0.253650 -3.198397 NMA-30water-NPT-pos-1_03938 FINAL SINGLE POINT ENERGY -248.230609319724 Magnitude (Debye) : 3.58959 C -1.965874 -1.237118 -1.801952 H -1.715896 -0.466329 -1.067547 H -1.157983 -1.339838 -2.487754 H -2.293711 -2.144816 -1.349005 C -3.102821 -0.535360 -2.479065 O -2.984139 0.426457 -3.178783 N -4.282514 -1.207808 -2.164722 H -4.328431 -1.762688 -1.348524 C -5.504702 -0.690260 -2.733454 H -5.939435 -1.407562 -3.436062 H -6.242394 -0.607233 -1.912591 H -5.272706 0.246348 -3.195967 NMA-30water-NPT-pos-1_03939 FINAL SINGLE POINT ENERGY -248.231999072914 Magnitude (Debye) : 3.64916 C -1.967745 -1.239231 -1.800742 H -1.708264 -0.491895 -1.054024 H -1.137169 -1.318452 -2.505160 H -2.296322 -2.133736 -1.330724 C -3.104801 -0.540506 -2.479729 O -2.990366 0.422500 -3.184569 N -4.277477 -1.210360 -2.169159 H -4.325755 -1.767241 -1.343540 C -5.503488 -0.691126 -2.728831 H -5.935962 -1.420775 -3.424524 H -6.241028 -0.589756 -1.908357 H -5.286015 0.244046 -3.195269 NMA-30water-NPT-pos-1_03940 FINAL SINGLE POINT ENERGY -248.232856271125 Magnitude (Debye) : 3.75278 C -1.969445 -1.240047 -1.799689 H -1.697932 -0.520298 -1.039175 H -1.120111 -1.300480 -2.516609 H -2.298105 -2.129846 -1.310391 C -3.107463 -0.548236 -2.478720 O -2.996523 0.419559 -3.190969 N -4.271678 -1.211804 -2.174344 H -4.322364 -1.775695 -1.335637 C -5.502870 -0.692711 -2.723233 H -5.928473 -1.429253 -3.411669 H -6.236978 -0.569710 -1.907406 H -5.300710 0.247196 -3.197044 NMA-30water-NPT-pos-1_03941 FINAL SINGLE POINT ENERGY -248.233027751042 Magnitude (Debye) : 3.88491 C -1.970643 -1.239798 -1.799032 H -1.685041 -0.548968 -1.022641 H -1.111595 -1.286689 -2.518164 H -2.298302 -2.132720 -1.290169 C -3.110614 -0.558036 -2.476321 O -3.002611 0.417394 -3.197797 N -4.265370 -1.212457 -2.179811 H -4.317934 -1.784787 -1.329931 C -5.502785 -0.694848 -2.716807 H -5.918176 -1.433282 -3.397931 H -6.230625 -0.548194 -1.908701 H -5.316203 0.254185 -3.200998 NMA-30water-NPT-pos-1_03942 FINAL SINGLE POINT ENERGY -248.232514055762 Magnitude (Debye) : 4.02915 C -1.971260 -1.238861 -1.798705 H -1.670020 -0.575778 -1.004413 H -1.113425 -1.277862 -2.508664 H -2.295830 -2.140095 -1.273010 C -3.114046 -0.569210 -2.472978 O -3.008664 0.415671 -3.204831 N -4.258890 -1.212642 -2.185142 H -4.312257 -1.791850 -1.330779 C -5.503100 -0.697171 -2.709796 H -5.906956 -1.434238 -3.384608 H -6.223074 -0.526256 -1.910429 H -5.332104 0.261957 -3.206060 NMA-30water-NPT-pos-1_03943 FINAL SINGLE POINT ENERGY -248.231260853633 Magnitude (Debye) : 4.17144 C -1.971417 -1.237621 -1.798363 H -1.653751 -0.599461 -0.985222 H -1.124335 -1.274616 -2.489717 H -2.289755 -2.149128 -1.261851 C -3.117517 -0.580960 -2.469217 O -3.014723 0.414026 -3.211822 N -4.252619 -1.212615 -2.190054 H -4.305328 -1.795740 -1.340325 C -5.503648 -0.699251 -2.702471 H -5.896994 -1.434137 -3.373393 H -6.215752 -0.504851 -1.910452 H -5.347990 0.267212 -3.210922 NMA-30water-NPT-pos-1_03944 FINAL SINGLE POINT ENERGY -248.229140361182 Magnitude (Debye) : 4.30110 C -1.971382 -1.236359 -1.797438 H -1.637552 -0.619604 -0.966543 H -1.140029 -1.277306 -2.465519 H -2.279684 -2.157489 -1.258851 C -3.120740 -0.592469 -2.465568 O -3.020811 0.412108 -3.218518 N -4.246935 -1.212526 -2.194426 H -4.297354 -1.797134 -1.358038 C -5.504269 -0.700725 -2.695064 H -5.890241 -1.434884 -3.365640 H -6.209849 -0.484864 -1.906913 H -5.363268 0.267469 -3.214541 NMA-30water-NPT-pos-1_03945 FINAL SINGLE POINT ENERGY -248.226444722508 Magnitude (Debye) : 4.41081 C -1.971525 -1.235226 -1.795258 H -1.622953 -0.636314 -0.950187 H -1.153768 -1.285994 -2.442207 H -2.265936 -2.163975 -1.264930 C -3.123385 -0.602969 -2.462509 O -3.026914 0.409616 -3.224670 N -4.242170 -1.212409 -2.198290 H -4.288730 -1.798466 -1.380853 C -5.504856 -0.701404 -2.687738 H -5.887930 -1.437479 -3.361620 H -6.205824 -0.467217 -1.898812 H -5.377160 0.261674 -3.216441 NMA-30water-NPT-pos-1_03946 FINAL SINGLE POINT ENERGY -248.224442244921 Magnitude (Debye) : 4.49631 C -1.972172 -1.234244 -1.791249 H -1.611347 -0.649794 -0.937717 H -1.158539 -1.300428 -2.425973 H -2.249544 -2.168775 -1.279618 C -3.125112 -0.611798 -2.460422 O -3.032976 0.406319 -3.230050 N -4.238586 -1.212202 -2.201782 H -4.279969 -1.803405 -1.403997 C -5.505393 -0.701310 -2.680577 H -5.890349 -1.441612 -3.360189 H -6.203197 -0.452914 -1.886279 H -5.388780 0.250405 -3.216831 NMA-30water-NPT-pos-1_03947 FINAL SINGLE POINT ENERGY -248.224346050037 Magnitude (Debye) : 4.55535 C -1.973340 -1.233355 -1.785232 H -1.603683 -0.660070 -0.929972 H -1.150920 -1.319871 -2.419968 H -2.232114 -2.173463 -1.301165 C -3.125617 -0.618443 -2.459583 O -3.038912 0.402062 -3.234471 N -4.236356 -1.211828 -2.205038 H -4.271575 -1.815543 -1.422881 C -5.505946 -0.700653 -2.673591 H -5.896990 -1.445944 -3.359113 H -6.200767 -0.442961 -1.870405 H -5.397256 0.235732 -3.216573 NMA-30water-NPT-pos-1_03948 FINAL SINGLE POINT ENERGY -248.225612451074 Magnitude (Debye) : 4.58482 C -1.974591 -1.232491 -1.777572 H -1.600281 -0.666884 -0.926801 H -1.133530 -1.342809 -2.422448 H -2.215547 -2.180591 -1.326966 C -3.124699 -0.622582 -2.460155 O -3.044626 0.396776 -3.237804 N -4.235565 -1.211315 -2.208039 H -4.263901 -1.836470 -1.435612 C -5.506632 -0.699755 -2.666725 H -5.906945 -1.448815 -3.355850 H -6.197104 -0.438153 -1.852777 H -5.401877 0.220728 -3.216965 NMA-30water-NPT-pos-1_03949 FINAL SINGLE POINT ENERGY -248.227060037234 Magnitude (Debye) : 4.57868 C -1.975238 -1.231665 -1.769019 H -1.600818 -0.669731 -0.927024 H -1.113099 -1.366961 -2.428335 H -2.201633 -2.192690 -1.354253 C -3.122312 -0.624116 -2.462182 O -3.050025 0.390473 -3.240005 N -4.236208 -1.210872 -2.210557 H -4.257137 -1.864603 -1.444155 C -5.507592 -0.698944 -2.659904 H -5.919315 -1.448965 -3.348348 H -6.191060 -0.438844 -1.834961 H -5.402246 0.208564 -3.219286 NMA-30water-NPT-pos-1_03950 FINAL SINGLE POINT ENERGY -248.228460893861 Magnitude (Debye) : 4.53068 C -1.974709 -1.231041 -1.760391 H -1.604487 -0.668021 -0.928661 H -1.096518 -1.389751 -2.432251 H -2.191636 -2.210815 -1.380849 C -3.118597 -0.623187 -2.465592 O -3.055041 0.383254 -3.241126 N -4.238182 -1.210823 -2.212265 H -4.251433 -1.895973 -1.452904 C -5.508953 -0.698436 -2.653087 H -5.933498 -1.445964 -3.335569 H -6.182120 -0.444790 -1.818088 H -5.398420 0.201361 -3.224144 NMA-30water-NPT-pos-1_03951 FINAL SINGLE POINT ENERGY -248.230249483763 Magnitude (Debye) : 4.43947 C -1.972732 -1.230946 -1.752354 H -1.610328 -0.661381 -0.929470 H -1.088371 -1.408841 -2.430431 H -2.186097 -2.233531 -1.405507 C -3.113865 -0.620175 -2.470190 O -3.059628 0.375318 -3.241326 N -4.241283 -1.211473 -2.212914 H -4.246993 -1.926183 -1.466166 C -5.510804 -0.698265 -2.646311 H -5.949313 -1.440340 -3.317674 H -6.170535 -0.455111 -1.802619 H -5.390979 0.199363 -3.230977 NMA-30water-NPT-pos-1_03952 FINAL SINGLE POINT ENERGY -248.232366535004 Magnitude (Debye) : 4.31149 C -1.969341 -1.231773 -1.745331 H -1.617638 -0.650068 -0.927746 H -1.090256 -1.422475 -2.421300 H -2.184936 -2.257195 -1.427642 C -3.108546 -0.615680 -2.475648 O -3.063759 0.366954 -3.240860 N -4.245225 -1.212997 -2.212429 H -4.244064 -1.952011 -1.486483 C -5.513160 -0.698284 -2.639696 H -5.966978 -1.433447 -3.295914 H -6.157255 -0.468377 -1.788261 H -5.380983 0.200979 -3.238060 NMA-30water-NPT-pos-1_03953 FINAL SINGLE POINT ENERGY -248.234158422933 Magnitude (Debye) : 4.16073 C -1.964799 -1.233818 -1.739472 H -1.626285 -0.635285 -0.922996 H -1.100808 -1.429644 -2.405499 H -2.187725 -2.277359 -1.446798 C -3.103109 -0.610475 -2.481505 O -3.067398 0.358543 -3.240052 N -4.249651 -1.215387 -2.210918 H -4.242860 -1.972251 -1.514062 C -5.515945 -0.698246 -2.633381 H -5.986922 -1.427101 -3.272240 H -6.143667 -0.482795 -1.774107 H -5.369804 0.203657 -3.243076 NMA-30water-NPT-pos-1_03954 FINAL SINGLE POINT ENERGY -248.234647430277 Magnitude (Debye) : 4.00684 C -1.959546 -1.237144 -1.734650 H -1.636702 -0.619170 -0.916060 H -1.115865 -1.430200 -2.385789 H -2.193944 -2.290282 -1.462323 C -3.097982 -0.605446 -2.487183 O -3.070495 0.350531 -3.239259 N -4.254171 -1.218448 -2.208642 H -4.243467 -1.988023 -1.546874 C -5.519013 -0.697918 -2.627467 H -6.009464 -1.423005 -3.248688 H -6.131196 -0.496486 -1.759004 H -5.358884 0.204965 -3.243886 NMA-30water-NPT-pos-1_03955 FINAL SINGLE POINT ENERGY -248.233682579093 Magnitude (Debye) : 3.87236 C -1.954170 -1.241540 -1.730527 H -1.649566 -0.604340 -0.908598 H -1.128940 -1.424873 -2.366685 H -2.203096 -2.293892 -1.473338 C -3.093506 -0.601497 -2.492046 O -3.072976 0.343386 -3.238834 N -4.258403 -1.221822 -2.205957 H -4.245792 -2.002586 -1.581207 C -5.522207 -0.697174 -2.621971 H -6.034408 -1.422104 -3.226708 H -6.120859 -0.507775 -1.742111 H -5.349507 0.203402 -3.239146 NMA-30water-NPT-pos-1_03956 FINAL SINGLE POINT ENERGY -248.232430262252 Magnitude (Debye) : 3.77834 C -1.949305 -1.246589 -1.726688 H -1.665382 -0.593216 -0.902277 H -1.132788 -1.414969 -2.353239 H -2.214743 -2.288183 -1.478888 C -3.089915 -0.599437 -2.495489 O -3.074755 0.337532 -3.239069 N -4.262007 -1.225083 -2.203221 H -4.249577 -2.020274 -1.612914 C -5.525431 -0.696057 -2.616795 H -6.060753 -1.424165 -3.206747 H -6.112954 -0.515420 -1.723407 H -5.342619 0.198809 -3.228647 NMA-30water-NPT-pos-1_03957 FINAL SINGLE POINT ENERGY -248.232520352956 Magnitude (Debye) : 3.73855 C -1.945406 -1.251795 -1.722882 H -1.684180 -0.587426 -0.898111 H -1.122611 -1.401682 -2.348589 H -2.228482 -2.275197 -1.478124 C -3.087339 -0.599865 -2.497055 O -3.075752 0.333270 -3.240154 N -4.264723 -1.227908 -2.200669 H -4.254482 -2.044238 -1.639256 C -5.528685 -0.694772 -2.611727 H -6.086754 -1.427884 -3.188327 H -6.107048 -0.518695 -1.703836 H -5.338726 0.192447 -3.213390 NMA-30water-NPT-pos-1_03958 FINAL SINGLE POINT ENERGY -248.233577770101 Magnitude (Debye) : 3.75525 C -1.942515 -1.256708 -1.719236 H -1.705411 -0.587435 -0.896103 H -1.099112 -1.385574 -2.351693 H -2.243929 -2.258645 -1.470457 C -3.085832 -0.603073 -2.496531 O -3.075908 0.330719 -3.242134 N -4.266392 -1.230249 -2.198327 H -4.260192 -2.074164 -1.660255 C -5.532062 -0.693634 -2.606464 H -6.110348 -1.431441 -3.170521 H -6.102257 -0.517357 -1.685015 H -5.337894 0.186740 -3.195393 NMA-30water-NPT-pos-1_03959 FINAL SINGLE POINT ENERGY -248.233993348235 Magnitude (Debye) : 3.81985 C -1.940296 -1.260982 -1.716224 H -1.728037 -0.592461 -0.895203 H -1.068182 -1.366881 -2.357755 H -2.260646 -2.242987 -1.455694 C -3.085397 -0.609010 -2.493999 O -3.075205 0.329781 -3.244905 N -4.266979 -1.232350 -2.196054 H -4.266442 -2.106141 -1.678233 C -5.535697 -0.692974 -2.600679 H -6.129730 -1.433196 -3.152525 H -6.097655 -0.511542 -1.668656 H -5.339868 0.184569 -3.177172 NMA-30water-NPT-pos-1_03960 FINAL SINGLE POINT ENERGY -248.233463111105 Magnitude (Debye) : 3.91774 C -1.938320 -1.264439 -1.714413 H -1.750773 -0.600707 -0.893571 H -1.037527 -1.346163 -2.360951 H -2.277917 -2.231929 -1.434229 C -3.086011 -0.617316 -2.489819 O -3.073672 0.330168 -3.248245 N -4.266576 -1.234585 -2.193682 H -4.272980 -2.134851 -1.696058 C -5.539705 -0.693010 -2.594108 H -6.143830 -1.432230 -3.134067 H -6.092603 -0.501648 -1.656011 H -5.344324 0.188134 -3.160925 NMA-30water-NPT-pos-1_03961 FINAL SINGLE POINT ENERGY -248.232781642793 Magnitude (Debye) : 4.03338 C -1.936318 -1.267105 -1.714211 H -1.772402 -0.609939 -0.889204 H -1.013589 -1.324502 -2.356796 H -2.294426 -2.226912 -1.407269 C -3.087628 -0.627414 -2.484545 O -3.071382 0.331463 -3.251855 N -4.265384 -1.237280 -2.191117 H -4.279535 -2.156006 -1.715685 C -5.544113 -0.693739 -2.586630 H -6.152569 -1.428616 -3.115573 H -6.086914 -0.488235 -1.647506 H -5.351121 0.197809 -3.147752 NMA-30water-NPT-pos-1_03962 FINAL SINGLE POINT ENERGY -248.232301970970 Magnitude (Debye) : 4.15369 C -1.934265 -1.269186 -1.715702 H -1.792061 -0.618289 -0.880818 H -1.000116 -1.303279 -2.343102 H -2.308147 -2.226702 -1.376919 C -3.090159 -0.638622 -2.478809 O -3.068425 0.333193 -3.255406 N -4.263669 -1.240602 -2.188363 H -4.285818 -2.167721 -1.737594 C -5.548810 -0.694906 -2.578277 H -6.156846 -1.423420 -3.098097 H -6.080854 -0.471944 -1.642611 H -5.360354 0.211744 -3.137409 NMA-30water-NPT-pos-1_03963 FINAL SINGLE POINT ENERGY -248.231390610834 Magnitude (Debye) : 4.26959 C -1.932361 -1.270928 -1.718594 H -1.809375 -0.624902 -0.868606 H -0.997756 -1.283863 -2.320098 H -2.316715 -2.228378 -1.345912 C -3.093456 -0.650243 -2.473221 O -3.064889 0.334889 -3.258568 N -4.261713 -1.244502 -2.185505 H -4.291547 -2.171007 -1.760788 C -5.553545 -0.696081 -2.569183 H -6.158259 -1.418405 -3.083046 H -6.075024 -0.453445 -1.639965 H -5.372160 0.226576 -3.128749 NMA-30water-NPT-pos-1_03964 FINAL SINGLE POINT ENERGY -248.229292838806 Magnitude (Debye) : 4.37613 C -1.930979 -1.272496 -1.722264 H -1.824389 -0.630021 -0.854329 H -1.003955 -1.267368 -2.290264 H -2.318061 -2.228890 -1.317084 C -3.097299 -0.661629 -2.468294 O -3.060837 0.336132 -3.261034 N -4.259768 -1.248727 -2.182683 H -4.296514 -2.169628 -1.783092 C -5.557980 -0.696806 -2.559519 H -6.158570 -1.415442 -3.071698 H -6.070149 -0.433449 -1.637722 H -5.386438 0.238690 -3.120481 NMA-30water-NPT-pos-1_03965 FINAL SINGLE POINT ENERGY -248.226018536558 Magnitude (Debye) : 4.47096 C -1.930627 -1.273929 -1.725883 H -1.837377 -0.634486 -0.840664 H -1.013134 -1.254487 -2.257938 H -2.310940 -2.226216 -1.292849 C -3.101405 -0.672216 -2.464423 O -3.056306 0.336571 -3.262530 N -4.258046 -1.252883 -2.180041 H -4.300626 -2.169128 -1.801762 C -5.561792 -0.696740 -2.549444 H -6.159023 -1.415746 -3.064629 H -6.066834 -0.412767 -1.634086 H -5.402681 0.245331 -3.111775 NMA-30water-NPT-pos-1_03966 FINAL SINGLE POINT ENERGY -248.223018817818 Magnitude (Debye) : 4.55153 C -1.931857 -1.275169 -1.728616 H -1.848671 -0.639053 -0.830230 H -1.017864 -1.245402 -2.228314 H -2.295194 -2.219932 -1.274819 C -3.105452 -0.681538 -2.461889 O -3.051315 0.335932 -3.262828 N -4.256722 -1.256604 -2.177672 H -4.303868 -2.174573 -1.814508 C -5.564762 -0.695755 -2.539081 H -6.159869 -1.419297 -3.061310 H -6.065336 -0.392408 -1.627849 H -5.419962 0.245234 -3.102563 NMA-30water-NPT-pos-1_03967 FINAL SINGLE POINT ENERGY -248.221808247311 Magnitude (Debye) : 4.61258 C -1.935023 -1.276091 -1.729873 H -1.858553 -0.643926 -0.824799 H -1.011953 -1.239861 -2.205520 H -2.271785 -2.211378 -1.263581 C -3.109118 -0.689243 -2.460876 O -3.045879 0.334020 -3.261757 N -4.255960 -1.259756 -2.175553 H -4.306168 -2.187686 -1.820573 C -5.566833 -0.693952 -2.528502 H -6.160393 -1.424844 -3.060141 H -6.065457 -0.373609 -1.618736 H -5.437059 0.238830 -3.093600 NMA-30water-NPT-pos-1_03968 FINAL SINGLE POINT ENERGY -248.222218873172 Magnitude (Debye) : 4.64608 C -1.939994 -1.276522 -1.729511 H -1.867209 -0.648583 -0.824908 H -0.994353 -1.237431 -2.190685 H -2.242636 -2.203529 -1.258642 C -3.112131 -0.695097 -2.461497 O -3.040032 0.330718 -3.259219 N -4.255929 -1.262524 -2.173552 H -4.307319 -2.205720 -1.821008 C -5.568103 -0.691607 -2.517723 H -6.159446 -1.430487 -3.058943 H -6.066619 -0.357750 -1.607374 H -5.452641 0.228084 -3.086323 NMA-30water-NPT-pos-1_03969 FINAL SINGLE POINT ENERGY -248.222918407104 Magnitude (Debye) : 4.64379 C -1.946111 -1.276273 -1.727840 H -1.874733 -0.651862 -0.829806 H -0.970064 -1.237699 -2.181909 H -2.210242 -2.200383 -1.258652 C -3.114315 -0.699007 -2.463801 O -3.033841 0.325988 -3.255208 N -4.256793 -1.265279 -2.171499 H -4.307080 -2.223256 -1.817873 C -5.568777 -0.689083 -2.506726 H -6.156097 -1.434453 -3.055610 H -6.068080 -0.346130 -1.594948 H -5.465491 0.215931 -3.082510 NMA-30water-NPT-pos-1_03970 FINAL SINGLE POINT ENERGY -248.223803087274 Magnitude (Debye) : 4.59972 C -1.952504 -1.275229 -1.725398 H -1.881169 -0.652239 -0.837676 H -0.946956 -1.240202 -2.176124 H -2.177079 -2.205601 -1.262032 C -3.115617 -0.701035 -2.467762 O -3.027399 0.319874 -3.249814 N -4.258677 -1.268366 -2.169270 H -4.305355 -2.235086 -1.813162 C -5.569095 -0.686716 -2.495495 H -6.150111 -1.435699 -3.048648 H -6.069169 -0.339694 -1.582727 H -5.474704 0.205296 -3.083670 NMA-30water-NPT-pos-1_03971 FINAL SINGLE POINT ENERGY -248.225707571380 Magnitude (Debye) : 4.51205 C -1.958431 -1.273470 -1.722689 H -1.886572 -0.648271 -0.846153 H -0.932012 -1.244299 -2.170842 H -2.145056 -2.220637 -1.267851 C -3.116107 -0.701411 -2.473244 O -3.020813 0.312510 -3.243223 N -4.261619 -1.271952 -2.166827 H -4.302273 -2.238153 -1.808126 C -5.569257 -0.684700 -2.484079 H -6.142111 -1.434196 -3.037467 H -6.069467 -0.338814 -1.571646 H -5.479813 0.197939 -3.090305 NMA-30water-NPT-pos-1_03972 FINAL SINGLE POINT ENERGY -248.228579976368 Magnitude (Debye) : 4.38515 C -1.963427 -1.271305 -1.720013 H -1.891072 -0.639157 -0.853070 H -0.929424 -1.249123 -2.164842 H -2.115389 -2.243567 -1.276305 C -3.115950 -0.700543 -2.479964 O -3.014172 0.304127 -3.235700 N -4.265532 -1.275968 -2.164221 H -4.298162 -2.232305 -1.803004 C -5.569355 -0.683039 -2.472614 H -6.133509 -1.430925 -3.022434 H -6.068877 -0.343174 -1.562026 H -5.480800 0.193771 -3.101412 NMA-30water-NPT-pos-1_03973 FINAL SINGLE POINT ENERGY -248.231140840104 Magnitude (Debye) : 4.23123 C -1.967297 -1.269175 -1.717421 H -1.894916 -0.625212 -0.857225 H -0.940123 -1.253633 -2.158214 H -2.088934 -2.269695 -1.288303 C -3.115360 -0.699008 -2.487468 O -3.007527 0.295062 -3.227577 N -4.270201 -1.280104 -2.161571 H -4.293460 -2.220308 -1.796969 C -5.569354 -0.681572 -2.461322 H -6.126223 -1.427610 -3.004699 H -6.067619 -0.351805 -1.553467 H -5.478008 0.191099 -3.114611 NMA-30water-NPT-pos-1_03974 FINAL SINGLE POINT ENERGY -248.232160323803 Magnitude (Debye) : 4.07020 C -1.970086 -1.267478 -1.714765 H -1.898454 -0.608012 -0.858738 H -0.961826 -1.256708 -2.152230 H -2.066533 -2.293468 -1.304587 C -3.114558 -0.697520 -2.495139 O -3.000881 0.285746 -3.219238 N -4.275309 -1.283877 -2.159047 H -4.288595 -2.207128 -1.788297 C -5.569114 -0.680082 -2.450461 H -6.122217 -1.426180 -2.985778 H -6.066136 -0.363256 -1.544973 H -5.472030 0.187611 -3.126868 NMA-30water-NPT-pos-1_03975 FINAL SINGLE POINT ENERGY -248.231573103291 Magnitude (Debye) : 3.92639 C -1.972054 -1.266444 -1.711776 H -1.902063 -0.590045 -0.858788 H -0.989302 -1.257258 -2.149186 H -2.049097 -2.310332 -1.325094 C -3.113745 -0.696884 -2.502241 O -2.994196 0.276694 -3.211097 N -4.280486 -1.286784 -2.156815 H -4.283890 -2.198057 -1.774993 C -5.568471 -0.678423 -2.440276 H -6.122921 -1.428035 -2.966978 H -6.064914 -0.375865 -1.535303 H -5.463587 0.181398 -3.135362 NMA-30water-NPT-pos-1_03976 FINAL SINGLE POINT ENERGY -248.230464003136 Magnitude (Debye) : 3.82229 C -1.973634 -1.266108 -1.708174 H -1.906032 -0.574065 -0.858919 H -1.015313 -1.254328 -2.152027 H -2.037474 -2.317828 -1.348789 C -3.113088 -0.697903 -2.508003 O -2.987412 0.268442 -3.203572 N -4.285373 -1.288530 -2.154967 H -4.279546 -2.195891 -1.755896 C -5.567328 -0.676600 -2.430954 H -6.128747 -1.433396 -2.948880 H -6.064230 -0.388082 -1.523518 H -5.453451 0.171617 -3.138167 NMA-30water-NPT-pos-1_03977 FINAL SINGLE POINT ENERGY -248.229865233041 Magnitude (Debye) : 3.77254 C -1.975265 -1.266343 -1.703791 H -1.910467 -0.562407 -0.860326 H -1.032971 -1.247193 -2.163395 H -2.032266 -2.316034 -1.373816 C -3.112726 -0.701259 -2.511747 O -2.980475 0.261477 -3.197041 N -4.289665 -1.289178 -2.153464 H -4.275752 -2.199098 -1.731595 C -5.565738 -0.674798 -2.422589 H -6.138965 -1.441131 -2.931212 H -6.063944 -0.398723 -1.509482 H -5.442385 0.158760 -3.134646 NMA-30water-NPT-pos-1_03978 FINAL SINGLE POINT ENERGY -248.230008735324 Magnitude (Debye) : 3.78159 C -1.977147 -1.266905 -1.698723 H -1.915247 -0.556508 -0.863392 H -1.039155 -1.235478 -2.184052 H -2.033671 -2.307554 -1.397803 C -3.112779 -0.707377 -2.513009 O -2.973373 0.256137 -3.191793 N -4.293155 -1.289096 -2.152164 H -4.272797 -2.202861 -1.704241 C -5.563930 -0.673336 -2.415145 H -6.152033 -1.449182 -2.913161 H -6.063453 -0.407061 -1.494048 H -5.431101 0.144632 -3.125572 NMA-30water-NPT-pos-1_03979 FINAL SINGLE POINT ENERGY -248.230230914213 Magnitude (Debye) : 3.84444 C -1.979093 -1.267484 -1.693402 H -1.920030 -0.556655 -0.867495 H -1.036282 -1.219349 -2.211825 H -2.041408 -2.297046 -1.418258 C -3.113338 -0.716323 -2.511634 O -2.966154 0.252537 -3.187985 N -4.295738 -1.288751 -2.150898 H -4.271069 -2.201905 -1.676467 C -5.562254 -0.672594 -2.408463 H -6.166157 -1.455334 -2.893901 H -6.061846 -0.412745 -1.478770 H -5.420216 0.132043 -3.112941 NMA-30water-NPT-pos-1_03980 FINAL SINGLE POINT ENERGY -248.230090150049 Magnitude (Debye) : 3.94906 C -1.980673 -1.267780 -1.688488 H -1.924325 -0.561983 -0.871052 H -1.030470 -1.199662 -2.242235 H -2.054717 -2.289932 -1.433059 C -3.114449 -0.727763 -2.507780 O -2.958925 0.250538 -3.185615 N -4.297403 -1.288540 -2.149539 H -4.270936 -2.192750 -1.650326 C -5.561084 -0.672911 -2.402308 H -6.179805 -1.457899 -2.873024 H -6.058186 -0.415640 -1.465321 H -5.410244 0.124108 -3.099366 NMA-30water-NPT-pos-1_03981 FINAL SINGLE POINT ENERGY -248.230014378539 Magnitude (Debye) : 4.07963 C -1.981459 -1.267654 -1.684647 H -1.927600 -0.570771 -0.871842 H -1.028120 -1.177853 -2.270251 H -2.072412 -2.290207 -1.440982 C -3.116100 -0.741030 -2.501856 O -2.951822 0.249789 -3.184526 N -4.298203 -1.288697 -2.148026 H -4.272628 -2.174655 -1.626680 C -5.560702 -0.674473 -2.396458 H -6.192046 -1.456152 -2.850774 H -6.051777 -0.415667 -1.454894 H -5.401672 0.123178 -3.087093 NMA-30water-NPT-pos-1_03982 FINAL SINGLE POINT ENERGY -248.230120933642 Magnitude (Debye) : 4.22052 C -1.981193 -1.267245 -1.682345 H -1.929398 -0.581077 -0.867672 H -1.033646 -1.155634 -2.291750 H -2.092877 -2.298378 -1.442008 C -3.118201 -0.755238 -2.494414 O -2.944990 0.249807 -3.184453 N -4.298236 -1.289271 -2.146377 H -4.276166 -2.149649 -1.604945 C -5.561208 -0.677226 -2.390798 H -6.202711 -1.450467 -2.828064 H -6.042326 -0.412708 -1.447808 H -5.395093 0.129782 -3.077039 NMA-30water-NPT-pos-1_03983 FINAL SINGLE POINT ENERGY -248.229766673573 Magnitude (Debye) : 4.36072 C -1.979831 -1.266931 -1.681724 H -1.929443 -0.591565 -0.857286 H -1.048662 -1.134648 -2.304271 H -2.114084 -2.311254 -1.437187 C -3.120585 -0.769426 -2.486036 O -2.938553 0.250068 -3.185069 N -4.297619 -1.290142 -2.144676 H -4.281353 -2.121952 -1.583155 C -5.562478 -0.680853 -2.385341 H -6.212381 -1.442235 -2.806332 H -6.029977 -0.406601 -1.443410 H -5.391245 0.142281 -3.068497 NMA-30water-NPT-pos-1_03984 FINAL SINGLE POINT ENERGY -248.228294906703 Magnitude (Debye) : 4.49496 C -1.977542 -1.267143 -1.682565 H -1.927702 -0.602108 -0.841101 H -1.071857 -1.116208 -2.307347 H -2.133767 -2.323785 -1.428152 C -3.123024 -0.782676 -2.477259 O -2.932609 0.250082 -3.186044 N -4.296483 -1.291117 -2.143033 H -4.287842 -2.096571 -1.558585 C -5.564211 -0.684862 -2.380195 H -6.222177 -1.433488 -2.787233 H -6.015231 -0.397196 -1.440281 H -5.390880 0.157526 -3.059754 NMA-30water-NPT-pos-1_03985 FINAL SINGLE POINT ENERGY -248.225747929158 Magnitude (Debye) : 4.62054 C -1.974694 -1.268200 -1.684320 H -1.924366 -0.613703 -0.821242 H -1.099074 -1.101073 -2.302646 H -2.149734 -2.331341 -1.416638 C -3.125250 -0.794183 -2.468531 O -2.927224 0.249442 -3.187076 N -4.294977 -1.292079 -2.141500 H -4.295245 -2.077066 -1.529138 C -5.566026 -0.688730 -2.375477 H -6.233294 -1.426264 -2.772193 H -5.998776 -0.384500 -1.436720 H -5.394531 0.172014 -3.049091 NMA-30water-NPT-pos-1_03986 FINAL SINGLE POINT ENERGY -248.222583792303 Magnitude (Debye) : 4.73198 C -1.971820 -1.270269 -1.686229 H -1.919776 -0.627796 -0.800796 H -1.123720 -1.089306 -2.293854 H -2.160206 -2.331165 -1.404165 C -3.127001 -0.803304 -2.460208 O -2.922449 0.247835 -3.187929 N -4.293283 -1.293124 -2.139982 H -4.303174 -2.063725 -1.494899 C -5.567612 -0.692037 -2.371265 H -6.246377 -1.421839 -2.761940 H -5.981275 -0.368862 -1.431382 H -5.402341 0.182920 -3.035570 NMA-30water-NPT-pos-1_03987 FINAL SINGLE POINT ENERGY -248.219794990704 Magnitude (Debye) : 4.81889 C -1.969513 -1.273391 -1.687503 H -1.914327 -0.645465 -0.782774 H -1.138250 -1.080358 -2.285736 H -2.164059 -2.322963 -1.391867 C -3.128059 -0.809574 -2.452574 O -2.918333 0.245050 -3.188446 N -4.291628 -1.294546 -2.138238 H -4.311192 -2.053779 -1.458474 C -5.568847 -0.694561 -2.367564 H -6.261052 -1.420213 -2.756221 H -5.963233 -0.351133 -1.423814 H -5.414022 0.188698 -3.019408 NMA-30water-NPT-pos-1_03988 FINAL SINGLE POINT ENERGY -248.218655475280 Magnitude (Debye) : 4.86888 C -1.968184 -1.277468 -1.687594 H -1.908366 -0.666887 -0.769283 H -1.137289 -1.073662 -2.281908 H -2.160965 -2.309000 -1.380381 C -3.128284 -0.812706 -2.445851 O -2.914936 0.240967 -3.188548 N -4.290274 -1.296697 -2.135987 H -4.318789 -2.043387 -1.423763 C -5.569824 -0.696283 -2.364297 H -6.275938 -1.420208 -2.753888 H -5.944989 -0.332676 -1.414608 H -5.428890 0.189310 -3.002003 NMA-30water-NPT-pos-1_03989 FINAL SINGLE POINT ENERGY -248.219180322049 Magnitude (Debye) : 4.87277 C -1.967797 -1.282225 -1.686419 H -1.902110 -0.691141 -0.761069 H -1.120804 -1.069473 -2.282522 H -2.151412 -2.293837 -1.369794 C -3.127625 -0.812595 -2.440199 O -2.912319 0.235548 -3.188222 N -4.289461 -1.299834 -2.133026 H -4.325434 -2.029569 -1.394285 C -5.570781 -0.697342 -2.361312 H -6.289164 -1.420093 -2.753301 H -5.926824 -0.315185 -1.405085 H -5.445942 0.186146 -2.985697 NMA-30water-NPT-pos-1_03990 FINAL SINGLE POINT ENERGY -248.220553443713 Magnitude (Debye) : 4.82700 C -1.967878 -1.287248 -1.684348 H -1.895612 -0.716314 -0.757402 H -1.094121 -1.069045 -2.284285 H -2.136539 -2.283397 -1.359765 C -3.126121 -0.809314 -2.435695 O -2.910529 0.228833 -3.187493 N -4.289354 -1.304035 -2.129300 H -4.330662 -2.011164 -1.372057 C -5.571979 -0.697954 -2.358407 H -6.299047 -1.418346 -2.752816 H -5.909114 -0.300339 -1.396718 H -5.463998 0.181571 -2.973302 NMA-30water-NPT-pos-1_03991 FINAL SINGLE POINT ENERGY -248.222541651497 Magnitude (Debye) : 4.73346 C -1.967786 -1.292162 -1.681952 H -1.888787 -0.739858 -0.756290 H -1.064761 -1.073887 -2.282793 H -2.117752 -2.283019 -1.349974 C -3.123887 -0.803121 -2.432307 O -2.909584 0.220938 -3.186416 N -4.289992 -1.309174 -2.124925 H -4.334137 -1.989022 -1.357032 C -5.573589 -0.698320 -2.355383 H -6.304638 -1.414197 -2.751185 H -5.892420 -0.289454 -1.390580 H -5.481858 0.178049 -2.967363 NMA-30water-NPT-pos-1_03992 FINAL SINGLE POINT ENERGY -248.225329820316 Magnitude (Debye) : 4.59950 C -1.966984 -1.296839 -1.679710 H -1.881491 -0.759204 -0.755096 H -1.039319 -1.084968 -2.274689 H -2.096287 -2.294931 -1.340810 C -3.121100 -0.794459 -2.429865 O -2.909455 0.212060 -3.185076 N -4.291275 -1.314930 -2.120182 H -4.335689 -1.965765 -1.346957 C -5.575623 -0.698525 -2.352114 H -6.305989 -1.407867 -2.747775 H -5.877493 -0.283204 -1.387007 H -5.498470 0.177024 -2.969318 NMA-30water-NPT-pos-1_03993 FINAL SINGLE POINT ENERGY -248.228527943666 Magnitude (Debye) : 4.43835 C -1.965154 -1.301479 -1.677826 H -1.873647 -0.772539 -0.751555 H -1.021967 -1.102368 -2.258533 H -2.073084 -2.316962 -1.333698 C -3.117969 -0.783951 -2.428051 O -2.910069 0.202482 -3.183596 N -4.292989 -1.320850 -2.115474 H -4.335294 -1.945104 -1.337821 C -5.577920 -0.698489 -2.348591 H -6.304163 -1.400533 -2.742620 H -5.865211 -0.281505 -1.385509 H -5.512994 0.178165 -2.978932 NMA-30water-NPT-pos-1_03994 FINAL SINGLE POINT ENERGY -248.231220026781 Magnitude (Debye) : 4.26761 C -1.962193 -1.306465 -1.676179 H -1.865385 -0.779418 -0.744790 H -1.014041 -1.125274 -2.234879 H -2.049042 -2.343705 -1.330621 C -3.114707 -0.772383 -2.426405 O -2.911299 0.192576 -3.182152 N -4.294844 -1.326465 -2.111208 H -4.332996 -1.930467 -1.325326 C -5.580190 -0.697998 -2.344918 H -6.300969 -1.394041 -2.736309 H -5.856468 -0.283553 -1.384910 H -5.524786 0.179526 -2.994375 NMA-30water-NPT-pos-1_03995 FINAL SINGLE POINT ENERGY -248.232751166013 Magnitude (Debye) : 4.10529 C -1.958197 -1.312162 -1.674390 H -1.857089 -0.780889 -0.735695 H -1.013976 -1.152097 -2.206113 H -2.025297 -2.369038 -1.333235 C -3.111520 -0.760652 -2.424360 O -2.912995 0.182789 -3.180982 N -4.296549 -1.331444 -2.107628 H -4.328812 -1.923229 -1.307213 C -5.582103 -0.696814 -2.341275 H -6.298429 -1.390376 -2.729683 H -5.852048 -0.288045 -1.383719 H -5.533365 0.178476 -3.012882 NMA-30water-NPT-pos-1_03996 FINAL SINGLE POINT ENERGY -248.232813906275 Magnitude (Debye) : 3.96640 C -1.953469 -1.318789 -1.671946 H -1.849332 -0.779038 -0.726406 H -1.017459 -1.180674 -2.176148 H -2.003285 -2.388178 -1.342249 C -3.108598 -0.749705 -2.421306 O -2.915005 0.173608 -3.180389 N -4.297875 -1.335686 -2.104715 H -4.322748 -1.921860 -1.284806 C -5.583418 -0.694792 -2.337866 H -6.298052 -1.390959 -2.723413 H -5.852494 -0.293526 -1.380680 H -5.538419 0.172756 -3.031598 NMA-30water-NPT-pos-1_03997 FINAL SINGLE POINT ENERGY -248.231894148383 Magnitude (Debye) : 3.86251 C -1.948476 -1.326383 -1.668361 H -1.842698 -0.776293 -0.719286 H -1.018326 -1.208595 -2.149719 H -1.984629 -2.398738 -1.357238 C -3.106112 -0.740438 -2.416693 O -2.917212 0.165500 -3.180711 N -4.298684 -1.339272 -2.102245 H -4.314935 -1.922889 -1.262197 C -5.584072 -0.691969 -2.334865 H -6.300228 -1.396055 -2.717641 H -5.857972 -0.298771 -1.375363 H -5.539830 0.161189 -3.048258 NMA-30water-NPT-pos-1_03998 FINAL SINGLE POINT ENERGY -248.231330343240 Magnitude (Debye) : 3.80246 C -1.943685 -1.334791 -1.663348 H -1.837606 -0.774789 -0.716008 H -1.010925 -1.233692 -2.130960 H -1.970944 -2.401071 -1.376751 C -3.104191 -0.733568 -2.410130 O -2.919549 0.158828 -3.182248 N -4.298924 -1.342337 -2.099942 H -4.305742 -1.922729 -1.243976 C -5.584196 -0.688571 -2.332367 H -6.304094 -1.404655 -2.711896 H -5.868171 -0.303030 -1.368497 H -5.537677 0.143966 -3.061593 NMA-30water-NPT-pos-1_03999 FINAL SINGLE POINT ENERGY -248.231803480533 Magnitude (Debye) : 3.79106 C -1.939302 -1.343669 -1.656963 H -1.834176 -0.775972 -0.717021 H -0.993369 -1.254488 -2.121733 H -1.963613 -2.398192 -1.398587 C -3.102903 -0.729531 -2.401473 O -2.921999 0.153781 -3.185179 N -4.298602 -1.344972 -2.097594 H -4.295760 -1.919029 -1.233330 C -5.584035 -0.684973 -2.330353 H -6.307964 -1.414901 -2.705361 H -5.882293 -0.306025 -1.361827 H -5.532189 0.122631 -3.071515 NMA-30water-NPT-pos-1_04000 FINAL SINGLE POINT ENERGY -248.232446677065 Magnitude (Debye) : 3.82683 C -1.935159 -1.352529 -1.649620 H -1.832175 -0.780406 -0.721374 H -0.968967 -1.270310 -2.120998 H -1.963588 -2.395163 -1.420210 C -3.102228 -0.728415 -2.390871 O -2.924584 0.150334 -3.189496 N -4.297748 -1.347173 -2.095110 H -4.285689 -1.911212 -1.231137 C -5.583850 -0.681628 -2.328686 H -6.310027 -1.424782 -2.697285 H -5.899161 -0.307751 -1.357525 H -5.523691 0.099801 -3.079070 NMA-30water-NPT-pos-1_04001 FINAL SINGLE POINT ENERGY -248.232466187573 Magnitude (Debye) : 3.90174 C -1.930866 -1.360874 -1.641943 H -1.831057 -0.787783 -0.726814 H -0.944281 -1.281126 -2.125813 H -1.971261 -2.397539 -1.439325 C -3.102064 -0.729976 -2.378742 O -2.927338 0.148259 -3.194984 N -4.296394 -1.348830 -2.092518 H -4.276217 -1.900520 -1.235720 C -5.583813 -0.678979 -2.327161 H -6.308932 -1.432740 -2.687317 H -5.917420 -0.308205 -1.357455 H -5.512549 0.078587 -3.086066 NMA-30water-NPT-pos-1_04002 FINAL SINGLE POINT ENERGY -248.231916960334 Magnitude (Debye) : 4.00394 C -1.926054 -1.368398 -1.634567 H -1.830085 -0.797152 -0.730231 H -0.925953 -1.287334 -2.132859 H -1.986421 -2.408865 -1.454450 C -3.102238 -0.733724 -2.365685 O -2.930288 0.147191 -3.201266 N -4.294560 -1.349739 -2.089955 H -4.267915 -1.889717 -1.243145 C -5.583958 -0.677371 -2.325588 H -6.304141 -1.438043 -2.675677 H -5.935755 -0.307179 -1.362583 H -5.499169 0.061706 -3.094299 NMA-30water-NPT-pos-1_04003 FINAL SINGLE POINT ENERGY -248.231248738287 Magnitude (Debye) : 4.12138 C -1.920535 -1.375127 -1.627966 H -1.828508 -0.807426 -0.728500 H -0.918639 -1.289609 -2.139447 H -2.008197 -2.428551 -1.465148 C -3.102528 -0.739030 -2.352374 O -2.933439 0.146700 -3.207866 N -4.292256 -1.349665 -2.087589 H -4.261190 -1.882269 -1.248352 C -5.584152 -0.676960 -2.323893 H -6.296030 -1.440922 -2.663163 H -5.953075 -0.304176 -1.372688 H -5.484052 0.050555 -3.104599 NMA-30water-NPT-pos-1_04004 FINAL SINGLE POINT ENERGY -248.230579239211 Magnitude (Debye) : 4.24403 C -1.914356 -1.381365 -1.622372 H -1.825757 -0.818054 -0.719608 H -0.924235 -1.288775 -2.143975 H -2.035005 -2.452049 -1.471752 C -3.102695 -0.745228 -2.339460 O -2.936770 0.146360 -3.214299 N -4.289494 -1.348446 -2.085485 H -4.256337 -1.880890 -1.247374 C -5.584125 -0.677690 -2.322170 H -6.285817 -1.442506 -2.651038 H -5.968636 -0.298448 -1.386440 H -5.467887 0.044771 -3.116268 NMA-30water-NPT-pos-1_04005 FINAL SINGLE POINT ENERGY -248.229499339648 Magnitude (Debye) : 4.36350 C -1.907821 -1.387480 -1.617741 H -1.821572 -0.829505 -0.703553 H -0.941682 -1.285648 -2.146159 H -2.064658 -2.473191 -1.474886 C -3.102516 -0.751696 -2.327515 O -2.940251 0.145793 -3.220135 N -4.286316 -1.346103 -2.083475 H -4.253634 -1.886076 -1.239615 C -5.583549 -0.679333 -2.320664 H -6.275282 -1.444511 -2.640793 H -5.982054 -0.289173 -1.401811 H -5.451585 0.042591 -3.127358 NMA-30water-NPT-pos-1_04006 FINAL SINGLE POINT ENERGY -248.227571340589 Magnitude (Debye) : 4.47182 C -1.901472 -1.393734 -1.613770 H -1.815997 -0.843176 -0.682400 H -0.966999 -1.280902 -2.147173 H -2.094693 -2.486680 -1.475165 C -3.101806 -0.757886 -2.317015 O -2.943866 0.144688 -3.225043 N -4.282818 -1.342864 -2.081155 H -4.253367 -1.895871 -1.228172 C -5.582141 -0.681600 -2.319681 H -6.266251 -1.448655 -2.633798 H -5.993191 -0.275738 -1.416764 H -5.436195 0.041716 -3.135579 NMA-30water-NPT-pos-1_04007 FINAL SINGLE POINT ENERGY -248.225134646613 Magnitude (Debye) : 4.56141 C -1.896030 -1.400225 -1.609986 H -1.809254 -0.860762 -0.659454 H -0.993773 -1.274949 -2.149565 H -2.122763 -2.489515 -1.473113 C -3.100434 -0.763345 -2.308334 O -2.947611 0.142801 -3.228795 N -4.279157 -1.339073 -2.078043 H -4.255716 -1.907073 -1.217872 C -5.579762 -0.684242 -2.319484 H -6.259928 -1.455917 -2.630904 H -6.001906 -0.258083 -1.429982 H -5.422710 0.040149 -3.139234 NMA-30water-NPT-pos-1_04008 FINAL SINGLE POINT ENERGY -248.223559890302 Magnitude (Debye) : 4.62500 C -1.892234 -1.406901 -1.605891 H -1.801590 -0.883507 -0.638097 H -1.014864 -1.267986 -2.156465 H -2.146991 -2.481495 -1.469176 C -3.098324 -0.767710 -2.301743 O -2.951491 0.139956 -3.231244 N -4.275530 -1.335061 -2.073744 H -4.260634 -1.916739 -1.212905 C -5.576459 -0.687117 -2.320219 H -6.256414 -1.465992 -2.632186 H -6.007855 -0.236931 -1.441297 H -5.411875 0.036717 -3.137803 NMA-30water-NPT-pos-1_04009 FINAL SINGLE POINT ENERGY -248.223866266252 Magnitude (Debye) : 4.65614 C -1.890559 -1.413559 -1.601169 H -1.793165 -0.911694 -0.620846 H -1.025498 -1.260359 -2.169783 H -2.166249 -2.465285 -1.463724 C -3.095458 -0.770718 -2.297406 O -2.955505 0.136038 -3.232301 N -4.272138 -1.331074 -2.068040 H -4.267824 -1.923141 -1.215423 C -5.572435 -0.690200 -2.321889 H -6.254723 -1.477325 -2.636951 H -6.010465 -0.213781 -1.451566 H -5.404045 0.031278 -3.132132 NMA-30water-NPT-pos-1_04010 FINAL SINGLE POINT ENERGY -248.225283348593 Magnitude (Debye) : 4.65069 C -1.890982 -1.419818 -1.595871 H -1.784000 -0.944460 -0.608782 H -1.025841 -1.253072 -2.188412 H -2.180353 -2.446151 -1.457053 C -3.091871 -0.772209 -2.295363 O -2.959630 0.130997 -3.231925 N -4.269137 -1.327221 -2.060919 H -4.276776 -1.926147 -1.225072 C -5.567966 -0.693548 -2.324373 H -6.253266 -1.487702 -2.644020 H -6.009125 -0.190613 -1.462097 H -5.399122 0.024676 -3.124314 NMA-30water-NPT-pos-1_04011 FINAL SINGLE POINT ENERGY -248.226470052920 Magnitude (Debye) : 4.60831 C -1.893037 -1.425174 -1.590411 H -1.773964 -0.979886 -0.601362 H -1.020375 -1.247867 -2.208340 H -2.190029 -2.431015 -1.449411 C -3.087649 -0.772144 -2.295519 O -2.963812 0.124850 -3.230116 N -4.266605 -1.323462 -2.052561 H -4.286843 -1.927298 -1.239057 C -5.563292 -0.697248 -2.327469 H -6.250503 -1.495049 -2.652092 H -6.003460 -0.169444 -1.473975 H -5.396596 0.018437 -3.117247 NMA-30water-NPT-pos-1_04012 FINAL SINGLE POINT ENERGY -248.227419938834 Magnitude (Debye) : 4.53300 C -1.896105 -1.429179 -1.585380 H -1.762830 -1.015339 -0.596593 H -1.014858 -1.246695 -2.224597 H -2.196415 -2.426288 -1.441158 C -3.082930 -0.770622 -2.297625 O -2.967961 0.117688 -3.226926 N -4.264529 -1.319624 -2.043298 H -4.297347 -1.929468 -1.252796 C -5.558551 -0.701346 -2.330971 H -6.245459 -1.498065 -2.660067 H -5.993552 -0.151911 -1.487575 H -5.395698 0.014174 -3.113867 NMA-30water-NPT-pos-1_04013 FINAL SINGLE POINT ENERGY -248.229148313722 Magnitude (Debye) : 4.43241 C -1.899698 -1.431687 -1.581313 H -1.750372 -1.048060 -0.591741 H -1.013729 -1.251090 -2.233191 H -2.200187 -2.434922 -1.433029 C -3.077896 -0.767891 -2.301277 O -2.971964 0.109679 -3.222483 N -4.262813 -1.315480 -2.033503 H -4.307661 -1.935800 -1.261500 C -5.553741 -0.705782 -2.334744 H -6.238015 -1.496572 -2.667243 H -5.980036 -0.138971 -1.502397 H -5.395632 0.012809 -3.116202 NMA-30water-NPT-pos-1_04014 FINAL SINGLE POINT ENERGY -248.231759995771 Magnitude (Debye) : 4.31560 C -1.903587 -1.432971 -1.578513 H -1.736569 -1.075857 -0.584513 H -1.019009 -1.261816 -2.232100 H -2.201000 -2.454780 -1.426247 C -3.072771 -0.764344 -2.305931 O -2.975702 0.101075 -3.217006 N -4.261327 -1.310895 -2.023430 H -4.317177 -1.947903 -1.262508 C -5.548747 -0.710360 -2.338787 H -6.228991 -1.491581 -2.673413 H -5.964081 -0.130779 -1.517173 H -5.395771 0.013978 -3.124661 NMA-30water-NPT-pos-1_04015 FINAL SINGLE POINT ENERGY -248.233777378984 Magnitude (Debye) : 4.19135 C -1.907775 -1.433592 -1.576956 H -1.721834 -1.097612 -0.574261 H -1.030090 -1.278747 -2.221558 H -2.197881 -2.479951 -1.422231 C -3.067814 -0.760505 -2.310941 O -2.979071 0.092201 -3.210822 N -4.259961 -1.305939 -2.013119 H -4.325214 -1.964488 -1.256749 C -5.543398 -0.714761 -2.343225 H -6.219986 -1.485070 -2.678836 H -5.947251 -0.126756 -1.530198 H -5.395728 0.016061 -3.138017 NMA-30water-NPT-pos-1_04016 FINAL SINGLE POINT ENERGY -248.233965616362 Magnitude (Debye) : 4.06857 C -1.912413 -1.434175 -1.576297 H -1.707134 -1.113301 -0.562398 H -1.043859 -1.300932 -2.203986 H -2.190079 -2.503654 -1.422126 C -3.063303 -0.756984 -2.315602 O -2.981995 0.083451 -3.204349 N -4.258651 -1.300869 -2.002443 H -4.331037 -1.981843 -1.247894 C -5.537544 -0.718628 -2.348251 H -6.212932 -1.479456 -2.684029 H -5.931250 -0.125868 -1.539833 H -5.395277 0.016804 -3.154032 NMA-30water-NPT-pos-1_04017 FINAL SINGLE POINT ENERGY -248.232735712524 Magnitude (Debye) : 3.95769 C -1.917723 -1.435233 -1.575979 H -1.693880 -1.123601 -0.551695 H -1.055248 -1.326805 -2.183525 H -2.177649 -2.520534 -1.426466 C -3.059506 -0.754422 -2.319217 O -2.984426 0.075250 -3.198062 N -4.257379 -1.295998 -1.991262 H -4.334031 -1.995701 -1.240085 C -5.531135 -0.721660 -2.354032 H -6.209376 -1.476778 -2.689425 H -5.917607 -0.127059 -1.545067 H -5.394230 0.014139 -3.170323 NMA-30water-NPT-pos-1_04018 FINAL SINGLE POINT ENERGY -248.231749025482 Magnitude (Debye) : 3.87061 C -1.923881 -1.437097 -1.575435 H -1.683612 -1.129392 -0.545026 H -1.058747 -1.354582 -2.164793 H -2.161580 -2.527748 -1.435086 C -3.056657 -0.753413 -2.321162 O -2.986339 0.068010 -3.192424 N -4.256146 -1.291573 -1.979526 H -4.333888 -2.002965 -1.236118 C -5.524267 -0.723693 -2.360648 H -6.209771 -1.477929 -2.695006 H -5.907399 -0.129662 -1.545960 H -5.392355 0.006790 -3.185041 NMA-30water-NPT-pos-1_04019 FINAL SINGLE POINT ENERGY -248.232107296227 Magnitude (Debye) : 3.81867 C -1.930839 -1.439876 -1.574311 H -1.677652 -1.131403 -0.544315 H -1.051064 -1.382645 -2.150925 H -2.143667 -2.525287 -1.447182 C -3.054926 -0.754414 -2.320967 O -2.987717 0.062071 -3.187810 N -4.254946 -1.287698 -1.967319 H -4.330683 -2.002624 -1.236636 C -5.517175 -0.724736 -2.368047 H -6.213178 -1.482362 -2.700179 H -5.901118 -0.133579 -1.543749 H -5.389330 -0.005428 -3.197273 NMA-30water-NPT-pos-1_04020 FINAL SINGLE POINT ENERGY -248.232968553872 Magnitude (Debye) : 3.80989 C -1.938176 -1.443458 -1.572618 H -1.676838 -1.130050 -0.549980 H -1.033320 -1.409636 -2.142140 H -2.126243 -2.515957 -1.461439 C -3.054399 -0.757669 -2.318388 O -2.988550 0.057641 -3.184442 N -4.253755 -1.284307 -1.954860 H -4.324866 -1.996043 -1.239979 C -5.510173 -0.724945 -2.376032 H -6.217596 -1.488473 -2.703976 H -5.898720 -0.139126 -1.540536 H -5.384744 -0.021569 -3.207190 NMA-30water-NPT-pos-1_04021 FINAL SINGLE POINT ENERGY -248.232775342196 Magnitude (Debye) : 3.84688 C -1.945176 -1.447564 -1.570684 H -1.681397 -1.125401 -0.560811 H -1.010590 -1.434260 -2.136231 H -2.111821 -2.504935 -1.476237 C -3.055079 -0.763152 -2.313451 O -2.988831 0.054754 -3.182341 N -4.252528 -1.281177 -1.942477 H -4.317192 -1.986714 -1.242516 C -5.503563 -0.724589 -2.384279 H -6.220682 -1.494377 -2.705459 H -5.899810 -0.146659 -1.538705 H -5.378131 -0.039734 -3.215984 NMA-30water-NPT-pos-1_04022 FINAL SINGLE POINT ENERGY -248.231498195316 Magnitude (Debye) : 3.92629 C -1.951077 -1.451856 -1.568975 H -1.690968 -1.117239 -0.574199 H -0.989260 -1.455167 -2.130338 H -2.102644 -2.498469 -1.489907 C -3.056892 -0.770578 -2.306444 O -2.988559 0.053275 -3.181340 N -4.251214 -1.278004 -1.930524 H -4.308575 -1.979125 -1.239772 C -5.497570 -0.723976 -2.392393 H -6.220458 -1.498630 -2.704074 H -5.903851 -0.156205 -1.540314 H -5.369043 -0.057510 -3.225487 NMA-30water-NPT-pos-1_04023 FINAL SINGLE POINT ENERGY -248.230593413494 Magnitude (Debye) : 4.03868 C -1.955299 -1.456107 -1.567922 H -1.704777 -1.105252 -0.586741 H -0.974627 -1.471103 -2.122353 H -2.100197 -2.501463 -1.501010 C -3.059705 -0.779452 -2.297870 O -2.987746 0.052931 -3.181127 N -4.249800 -1.274566 -1.919245 H -4.299861 -1.976565 -1.228556 C -5.492306 -0.723391 -2.399997 H -6.215790 -1.500668 -2.699867 H -5.910354 -0.167224 -1.546636 H -5.357170 -0.072667 -3.237435 NMA-30water-NPT-pos-1_04024 FINAL SINGLE POINT ENERGY -248.230766523331 Magnitude (Debye) : 4.16889 C -1.957543 -1.460369 -1.567796 H -1.721971 -1.089372 -0.595283 H -0.969758 -1.481130 -2.111437 H -2.104883 -2.514941 -1.508490 C -3.063342 -0.789160 -2.288370 O -2.986432 0.053361 -3.181322 N -4.248338 -1.270878 -1.908637 H -4.291678 -1.979016 -1.208963 C -5.487769 -0.723020 -2.406842 H -6.206607 -1.500983 -2.693526 H -5.919024 -0.178546 -1.557946 H -5.342494 -0.083934 -3.252556 NMA-30water-NPT-pos-1_04025 FINAL SINGLE POINT ENERGY -248.231034788929 Magnitude (Debye) : 4.29899 C -1.957804 -1.464971 -1.568626 H -1.741947 -1.070194 -0.598127 H -0.975163 -1.484781 -2.098059 H -2.116017 -2.535487 -1.511650 C -3.067594 -0.799058 -2.278640 O -2.984677 0.054180 -3.181543 N -4.246958 -1.267196 -1.898456 H -4.284482 -1.983189 -1.184364 C -5.483864 -0.722913 -2.412871 H -6.193869 -1.501041 -2.686296 H -5.929812 -0.188486 -1.573539 H -5.325403 -0.091427 -3.269987 NMA-30water-NPT-pos-1_04026 FINAL SINGLE POINT ENERGY -248.230328452778 Magnitude (Debye) : 4.41334 C -1.956355 -1.470332 -1.570160 H -1.764482 -1.049225 -0.595757 H -0.988707 -1.482111 -2.083891 H -2.132101 -2.557164 -1.510090 C -3.072220 -0.808536 -2.269359 O -2.982564 0.055014 -3.181442 N -4.245852 -1.263866 -1.888363 H -4.278692 -1.984656 -1.159379 C -5.480420 -0.723003 -2.418204 H -6.179258 -1.502945 -2.679752 H -5.942863 -0.195126 -1.592011 H -5.306680 -0.096438 -3.287484 NMA-30water-NPT-pos-1_04027 FINAL SINGLE POINT ENERGY -248.228736255431 Magnitude (Debye) : 4.50171 C -1.953732 -1.476745 -1.571905 H -1.789510 -1.028737 -0.590554 H -1.005730 -1.473642 -2.071640 H -2.151188 -2.574126 -1.503689 C -3.076952 -0.817067 -2.261127 O -2.980182 0.055532 -3.180726 N -4.245243 -1.261157 -1.878073 H -4.274748 -1.980024 -1.137795 C -5.477251 -0.723176 -2.423041 H -6.164600 -1.508786 -2.675460 H -5.958325 -0.196752 -1.611788 H -5.287336 -0.100768 -3.302297 NMA-30water-NPT-pos-1_04028 FINAL SINGLE POINT ENERGY -248.227454864489 Magnitude (Debye) : 4.55873 C -1.950664 -1.484289 -1.573257 H -1.816755 -1.011246 -0.585705 H -1.019895 -1.460206 -2.064541 H -2.171211 -2.582326 -1.492626 C -3.081501 -0.824237 -2.254425 O -2.977613 0.055464 -3.179155 N -4.245343 -1.259171 -1.867433 H -4.273080 -1.968008 -1.121433 C -5.474225 -0.723351 -2.427551 H -6.151134 -1.519795 -2.674583 H -5.976062 -0.192335 -1.631749 H -5.268374 -0.106007 -3.312167 NMA-30water-NPT-pos-1_04029 FINAL SINGLE POINT ENERGY -248.227621336426 Magnitude (Debye) : 4.58186 C -1.947877 -1.492829 -1.573691 H -1.845470 -0.998881 -0.584018 H -1.025496 -1.442764 -2.065176 H -2.190255 -2.580212 -1.477366 C -3.085587 -0.829762 -2.249581 O -2.974917 0.054612 -3.176546 N -4.246318 -1.257819 -1.856457 H -4.274063 -1.949661 -1.109783 C -5.471322 -0.723543 -2.431791 H -6.139004 -1.535679 -2.677605 H -5.995405 -0.181889 -1.651660 H -5.250563 -0.113065 -3.316014 NMA-30water-NPT-pos-1_04030 FINAL SINGLE POINT ENERGY -248.229038687299 Magnitude (Debye) : 4.57085 C -1.945798 -1.502040 -1.572963 H -1.874421 -0.992900 -0.587112 H -1.020654 -1.422438 -2.073883 H -2.206812 -2.568915 -1.458582 C -3.088970 -0.833507 -2.246747 O -2.972134 0.052852 -3.172778 N -4.248255 -1.256827 -1.845327 H -4.277969 -1.928091 -1.100105 C -5.468644 -0.723871 -2.435678 H -6.127315 -1.554565 -2.684296 H -6.015122 -0.166509 -1.672155 H -5.234285 -0.121975 -3.314240 NMA-30water-NPT-pos-1_04031 FINAL SINGLE POINT ENERGY -248.230209243495 Magnitude (Debye) : 4.52856 C -1.944412 -1.511414 -1.571199 H -1.902045 -0.993414 -0.595022 H -1.008627 -1.400787 -2.088091 H -2.220022 -2.552156 -1.437018 C -3.091489 -0.835497 -2.245891 O -2.969281 0.050142 -3.167809 N -4.251142 -1.255801 -1.834348 H -4.284935 -1.907574 -1.088196 C -5.466367 -0.724533 -2.439017 H -6.114693 -1.573640 -2.693917 H -6.033652 -0.148057 -1.694275 H -5.219474 -0.131921 -3.308662 NMA-30water-NPT-pos-1_04032 FINAL SINGLE POINT ENERGY -248.230315816579 Magnitude (Debye) : 4.46047 C -1.943398 -1.520315 -1.568829 H -1.926706 -0.999315 -0.606127 H -0.995710 -1.379903 -2.103447 H -2.229798 -2.535687 -1.413356 C -3.093085 -0.835925 -2.246792 O -2.966358 0.046525 -3.161690 N -4.254880 -1.254355 -1.823826 H -4.294901 -1.891804 -1.070210 C -5.464676 -0.725739 -2.441576 H -6.100001 -1.590070 -2.705521 H -6.049509 -0.128665 -1.718870 H -5.205671 -0.141516 -3.302063 NMA-30water-NPT-pos-1_04033 FINAL SINGLE POINT ENERGY -248.230004709481 Magnitude (Debye) : 4.37237 C -1.942400 -1.528122 -1.566422 H -1.946945 -1.008457 -0.617424 H -0.987947 -1.362081 -2.115655 H -2.236629 -2.525762 -1.388197 C -3.093816 -0.835147 -2.249057 O -2.963356 0.042121 -3.154568 N -4.259316 -1.252274 -1.813903 H -4.307518 -1.881899 -1.045051 C -5.463705 -0.727649 -2.443175 H -6.082853 -1.601784 -2.718230 H -6.061672 -0.110252 -1.746150 H -5.192232 -0.149327 -3.297359 NMA-30water-NPT-pos-1_04034 FINAL SINGLE POINT ENERGY -248.230154928568 Magnitude (Debye) : 4.26902 C -1.941230 -1.534453 -1.564501 H -1.961672 -1.018158 -0.625276 H -0.989091 -1.349331 -2.121730 H -2.240932 -2.526599 -1.362301 C -3.093841 -0.833654 -2.252157 O -2.960262 0.037131 -3.146689 N -4.264282 -1.249567 -1.804479 H -4.322088 -1.875841 -1.015352 C -5.463499 -0.730303 -2.443790 H -6.063815 -1.607951 -2.731420 H -6.069837 -0.094173 -1.775509 H -5.178658 -0.154535 -3.296536 NMA-30water-NPT-pos-1_04035 FINAL SINGLE POINT ENERGY -248.230842140636 Magnitude (Debye) : 4.15553 C -1.939975 -1.539310 -1.563369 H -1.970240 -1.026039 -0.626670 H -0.999927 -1.342994 -2.120510 H -2.242371 -2.538262 -1.336959 C -3.093395 -0.832028 -2.255471 O -2.957059 0.031812 -3.138364 N -4.269622 -1.246382 -1.795312 H -4.337654 -1.869942 -0.986005 C -5.463980 -0.733589 -2.443595 H -6.044362 -1.609132 -2.744828 H -6.074486 -0.081041 -1.805583 H -5.164895 -0.157399 -3.299892 NMA-30water-NPT-pos-1_04036 FINAL SINGLE POINT ENERGY -248.231298651345 Magnitude (Debye) : 4.03926 C -1.938989 -1.543016 -1.562970 H -1.972400 -1.030899 -0.620569 H -1.018214 -1.343513 -2.112792 H -2.239840 -2.556828 -1.314064 C -3.092755 -0.830875 -2.258344 O -2.953726 0.026463 -3.129937 N -4.275191 -1.242865 -1.786169 H -4.353201 -1.860874 -0.961749 C -5.464952 -0.737258 -2.442933 H -6.026601 -1.607103 -2.758545 H -6.076771 -0.070731 -1.834482 H -5.151396 -0.159193 -3.306068 NMA-30water-NPT-pos-1_04037 FINAL SINGLE POINT ENERGY -248.231010839133 Magnitude (Debye) : 3.92999 C -1.938828 -1.546012 -1.562871 H -1.968212 -1.033064 -0.608467 H -1.038914 -1.350349 -2.101263 H -2.232129 -2.576621 -1.295678 C -3.092194 -0.830761 -2.260146 O -2.950235 0.021385 -3.121738 N -4.280860 -1.239083 -1.776938 H -4.367846 -1.846872 -0.945505 C -5.466143 -0.740999 -2.442217 H -6.012798 -1.604314 -2.772869 H -6.078233 -0.062588 -1.860163 H -5.138916 -0.161647 -3.312823 NMA-30water-NPT-pos-1_04038 FINAL SINGLE POINT ENERGY -248.230458406947 Magnitude (Debye) : 3.83870 C -1.940112 -1.548685 -1.562394 H -1.958011 -1.033984 -0.593713 H -1.055107 -1.362138 -2.089970 H -2.218628 -2.592554 -1.283455 C -3.091950 -0.832140 -2.260335 O -2.946557 0.016849 -3.114045 N -4.286500 -1.234996 -1.767664 H -4.380972 -1.828122 -0.937644 C -5.467286 -0.744528 -2.441820 H -6.004757 -1.603006 -2.787995 H -6.080376 -0.055826 -1.880869 H -5.128193 -0.166286 -3.317990 NMA-30water-NPT-pos-1_04039 FINAL SINGLE POINT ENERGY -248.230914897539 Magnitude (Debye) : 3.77662 C -1.943300 -1.551272 -1.560873 H -1.942409 -1.035423 -0.580111 H -1.060410 -1.377258 -2.082884 H -2.199659 -2.601485 -1.278255 C -3.092205 -0.835311 -2.258508 O -2.942658 0.013050 -3.107053 N -4.291984 -1.230457 -1.758562 H -4.392312 -1.806705 -0.935846 C -5.468208 -0.747666 -2.442015 H -6.003241 -1.604294 -2.803624 H -6.084212 -0.050016 -1.895523 H -5.119694 -0.173963 -3.320191 NMA-30water-NPT-pos-1_04040 FINAL SINGLE POINT ENERGY -248.232755192863 Magnitude (Debye) : 3.75475 C -1.948400 -1.553814 -1.557933 H -1.922271 -1.038764 -0.570692 H -1.052493 -1.394609 -2.081802 H -2.176471 -2.602737 -1.280004 C -3.093075 -0.840379 -2.254439 O -2.938511 0.010082 -3.100850 N -4.297180 -1.225242 -1.749977 H -4.401974 -1.786160 -0.935566 C -5.468887 -0.750364 -2.442937 H -6.007740 -1.607736 -2.818740 H -6.089960 -0.045412 -1.903934 H -5.113486 -0.184656 -3.319163 NMA-30water-NPT-pos-1_04041 FINAL SINGLE POINT ENERGY -248.234734845627 Magnitude (Debye) : 3.78127 C -1.954856 -1.556157 -1.553620 H -1.898642 -1.044655 -0.567016 H -1.034829 -1.413849 -2.085366 H -2.151044 -2.598158 -1.287720 C -3.094611 -0.847250 -2.248089 O -2.934100 0.007918 -3.095414 N -4.301964 -1.219134 -1.742278 H -4.410303 -1.770333 -0.931613 C -5.469436 -0.752676 -2.444583 H -6.016720 -1.611694 -2.831721 H -6.097044 -0.042933 -1.906726 H -5.109223 -0.197476 -3.315805 NMA-30water-NPT-pos-1_04042 FINAL SINGLE POINT ENERGY -248.235499428079 Magnitude (Debye) : 3.85614 C -1.961750 -1.558041 -1.548315 H -1.872634 -1.052916 -0.568960 H -1.014614 -1.434850 -2.090331 H -2.125783 -2.591786 -1.299695 C -3.096819 -0.855641 -2.239611 O -2.929425 0.006425 -3.090627 N -4.306248 -1.212051 -1.735668 H -4.417555 -1.761554 -0.920859 C -5.470071 -0.754710 -2.446828 H -6.028190 -1.614199 -2.840774 H -6.104392 -0.043799 -1.905053 H -5.106233 -0.210853 -3.311952 NMA-30water-NPT-pos-1_04043 FINAL SINGLE POINT ENERGY -248.234746532019 Magnitude (Debye) : 3.96786 C -1.968155 -1.559231 -1.542526 H -1.845304 -1.062652 -0.574827 H -0.999182 -1.457078 -2.093603 H -2.103099 -2.588773 -1.313866 C -3.099667 -0.865126 -2.229329 O -2.924509 0.005377 -3.086306 N -4.310024 -1.204141 -1.730041 H -4.423605 -1.759303 -0.904353 C -5.471037 -0.756575 -2.449475 H -6.040283 -1.613795 -2.844422 H -6.110854 -0.049025 -1.900255 H -5.103747 -0.222913 -3.309862 NMA-30water-NPT-pos-1_04044 FINAL SINGLE POINT ENERGY -248.233074640457 Magnitude (Debye) : 4.09682 C -1.973369 -1.559681 -1.536728 H -1.817548 -1.072521 -0.581781 H -0.993708 -1.479468 -2.093434 H -2.084968 -2.593347 -1.328364 C -3.103100 -0.875172 -2.217702 O -2.919402 0.004492 -3.082231 N -4.313363 -1.195744 -1.725036 H -4.428020 -1.760731 -0.886650 C -5.472543 -0.758334 -2.452319 H -6.051656 -1.610066 -2.841866 H -6.115578 -0.059007 -1.893550 H -5.101215 -0.232023 -3.311428 NMA-30water-NPT-pos-1_04045 FINAL SINGLE POINT ENERGY -248.231360591946 Magnitude (Debye) : 4.22287 C -1.977003 -1.559650 -1.531238 H -1.790091 -1.081184 -0.586620 H -1.000457 -1.500610 -2.089703 H -2.072682 -2.606618 -1.341938 C -3.107032 -0.885195 -2.205282 O -2.914176 0.003464 -3.078173 N -4.316393 -1.187255 -1.720234 H -4.430413 -1.762447 -0.873113 C -5.474696 -0.759966 -2.455218 H -6.061682 -1.603810 -2.833169 H -6.118232 -0.073289 -1.885824 H -5.098642 -0.237320 -3.317373 NMA-30water-NPT-pos-1_04046 FINAL SINGLE POINT ENERGY -248.229822631099 Magnitude (Debye) : 4.33137 C -1.978971 -1.559678 -1.526146 H -1.763615 -1.087837 -0.586838 H -1.018715 -1.519013 -2.083816 H -2.066883 -2.625931 -1.353937 C -3.111331 -0.894603 -2.192648 O -2.908910 0.001994 -3.073901 N -4.319256 -1.179005 -1.715314 H -4.430744 -1.762013 -0.867596 C -5.477450 -0.761362 -2.458123 H -6.070454 -1.596924 -2.819219 H -6.119075 -0.090545 -1.877521 H -5.096708 -0.238959 -3.326870 NMA-30water-NPT-pos-1_04047 FINAL SINGLE POINT ENERGY -248.228118411917 Magnitude (Debye) : 4.41550 C -1.979448 -1.560392 -1.521283 H -1.738952 -1.092594 -0.581544 H -1.044935 -1.533338 -2.078530 H -2.067739 -2.646336 -1.363941 C -3.115812 -0.902845 -2.180334 O -2.903675 -0.000180 -3.069199 N -4.322075 -1.171198 -1.710136 H -4.429412 -1.758633 -0.871369 C -5.480618 -0.762355 -2.461053 H -6.078579 -1.591979 -2.801511 H -6.118857 -0.108782 -1.868657 H -5.096583 -0.237923 -3.337876 NMA-30water-NPT-pos-1_04048 FINAL SINGLE POINT ENERGY -248.226081653332 Magnitude (Debye) : 4.47517 C -1.978820 -1.562296 -1.516259 H -1.717165 -1.096474 -0.571700 H -1.073235 -1.542586 -2.077621 H -2.075040 -2.662800 -1.371478 C -3.120244 -0.909450 -2.168779 O -2.898530 -0.003264 -3.063883 N -4.324939 -1.163886 -1.704756 H -4.427226 -1.753347 -0.882868 C -5.483938 -0.762786 -2.464039 H -6.086752 -1.591500 -2.781737 H -6.118584 -0.125731 -1.858995 H -5.099532 -0.235563 -3.347943 NMA-30water-NPT-pos-1_04049 FINAL SINGLE POINT ENERGY -248.224503322526 Magnitude (Debye) : 4.51444 C -1.977583 -1.565662 -1.510590 H -1.699383 -1.100965 -0.559559 H -1.096931 -1.546235 -2.085015 H -2.088228 -2.671744 -1.375994 C -3.124371 -0.914064 -2.158292 O -2.893512 -0.007397 -3.057815 N -4.327883 -1.156972 -1.699408 H -4.425300 -1.748877 -0.898056 C -5.487189 -0.762574 -2.467072 H -6.095188 -1.597037 -2.761335 H -6.119155 -0.139382 -1.848363 H -5.106523 -0.233111 -3.355075 NMA-30water-NPT-pos-1_04050 FINAL SINGLE POINT ENERGY -248.224572629325 Magnitude (Debye) : 4.53825 C -1.976129 -1.570520 -1.503910 H -1.686475 -1.107451 -0.547706 H -1.111393 -1.544299 -2.103047 H -2.106436 -2.671714 -1.376980 C -3.127938 -0.916466 -2.149033 O -2.888638 -0.012643 -3.050920 N -4.330907 -1.150263 -1.694426 H -4.424832 -1.748890 -0.911661 C -5.490284 -0.761766 -2.470056 H -6.103213 -1.608493 -2.741200 H -6.121020 -0.148462 -1.837010 H -5.117959 -0.231345 -3.358299 NMA-30water-NPT-pos-1_04051 FINAL SINGLE POINT ENERGY -248.226338138196 Magnitude (Debye) : 4.54892 C -1.974556 -1.576690 -1.496183 H -1.678772 -1.116775 -0.538200 H -1.116634 -1.537366 -2.130639 H -2.128583 -2.663556 -1.374090 C -3.130725 -0.916580 -2.141024 O -2.883909 -0.018988 -3.043199 N -4.333988 -1.143589 -1.690075 H -4.426772 -1.756318 -0.919600 C -5.493313 -0.760527 -2.472784 H -6.109338 -1.624109 -2.721718 H -6.124029 -0.152672 -1.825792 H -5.133586 -0.230416 -3.357918 NMA-30water-NPT-pos-1_04052 FINAL SINGLE POINT ENERGY -248.228225085539 Magnitude (Debye) : 4.54358 C -1.972686 -1.583813 -1.487755 H -1.675950 -1.129008 -0.532015 H -1.116977 -1.526657 -2.163172 H -2.153560 -2.650310 -1.367205 C -3.132569 -0.914471 -2.134159 O -2.879314 -0.026350 -3.034727 N -4.337118 -1.136944 -1.686387 H -4.431505 -1.771424 -0.921419 C -5.496502 -0.759101 -2.474945 H -6.111798 -1.641139 -2.703032 H -6.127568 -0.152556 -1.816055 H -5.152546 -0.229864 -3.355432 NMA-30water-NPT-pos-1_04053 FINAL SINGLE POINT ENERGY -248.228945747430 Magnitude (Debye) : 4.51525 C -1.970282 -1.591410 -1.479215 H -1.677072 -1.143429 -0.528796 H -1.118150 -1.513966 -2.194362 H -2.180431 -2.636659 -1.356428 C -3.133383 -0.910339 -2.128229 O -2.874838 -0.034575 -3.025658 N -4.340310 -1.130516 -1.683143 H -4.438801 -1.791373 -0.920493 C -5.500134 -0.757742 -2.476183 H -6.109226 -1.656791 -2.685315 H -6.130899 -0.149144 -1.809272 H -5.173596 -0.228823 -3.353111 NMA-30water-NPT-pos-1_04054 FINAL SINGLE POINT ENERGY -248.228904637303 Magnitude (Debye) : 4.45797 C -1.967245 -1.599007 -1.471202 H -1.680745 -1.158676 -0.526940 H -1.124628 -1.501412 -2.218441 H -2.208489 -2.627594 -1.342096 C -3.133176 -0.904503 -2.122936 O -2.870466 -0.043450 -3.016214 N -4.343589 -1.124587 -1.680031 H -4.448059 -1.811786 -0.921762 C -5.504450 -0.756649 -2.476181 H -6.101125 -1.669006 -2.668918 H -6.133516 -0.143538 -1.806604 H -5.195442 -0.226451 -3.353216 NMA-30water-NPT-pos-1_04055 FINAL SINGLE POINT ENERGY -248.229445979421 Magnitude (Debye) : 4.37170 C -1.963688 -1.606293 -1.464247 H -1.685387 -1.173088 -0.524094 H -1.138496 -1.491094 -2.231460 H -2.237000 -2.626385 -1.324852 C -3.132036 -0.897380 -2.117915 O -2.866180 -0.052704 -3.006671 N -4.346966 -1.119390 -1.676811 H -4.458594 -1.828757 -0.929263 C -5.509567 -0.755901 -2.474764 H -6.088059 -1.676927 -2.654377 H -6.135367 -0.136603 -1.808587 H -5.217086 -0.222466 -3.357058 NMA-30water-NPT-pos-1_04056 FINAL SINGLE POINT ENERGY -248.230922986916 Magnitude (Debye) : 4.26381 C -1.959941 -1.613221 -1.458626 H -1.689583 -1.185221 -0.518082 H -1.159264 -1.484775 -2.231854 H -2.264761 -2.633034 -1.305717 C -3.130121 -0.889463 -2.112736 O -2.861942 -0.062021 -2.997335 N -4.350408 -1.115016 -1.673388 H -4.469823 -1.840103 -0.944830 C -5.515416 -0.755427 -2.471950 H -6.071589 -1.681042 -2.642342 H -6.136905 -0.128811 -1.814977 H -5.237972 -0.217476 -3.364382 NMA-30water-NPT-pos-1_04057 FINAL SINGLE POINT ENERGY -248.232166835528 Magnitude (Debye) : 4.14768 C -1.956519 -1.619965 -1.454255 H -1.692442 -1.194367 -0.507956 H -1.183950 -1.483633 -2.220732 H -2.289951 -2.644490 -1.286042 C -3.127627 -0.881291 -2.106931 O -2.857691 -0.071053 -2.988518 N -4.353833 -1.111383 -1.669825 H -4.481369 -1.845880 -0.967784 C -5.521762 -0.755019 -2.467930 H -6.054006 -1.683027 -2.633462 H -6.139004 -0.120226 -1.824801 H -5.257895 -0.212882 -3.373490 NMA-30water-NPT-pos-1_04058 FINAL SINGLE POINT ENERGY -248.231797708315 Magnitude (Debye) : 4.03925 C -1.954068 -1.626769 -1.450641 H -1.693750 -1.200785 -0.494571 H -1.207277 -1.488083 -2.201971 H -2.310502 -2.656395 -1.267267 C -3.124770 -0.873412 -2.100028 O -2.853345 -0.079445 -2.980524 N -4.357118 -1.108239 -1.666324 H -4.493127 -1.848450 -0.995140 C -5.528271 -0.754406 -2.463007 H -6.037876 -1.685192 -2.628241 H -6.142764 -0.110647 -1.836581 H -5.276743 -0.210376 -3.382013 NMA-30water-NPT-pos-1_04059 FINAL SINGLE POINT ENERGY -248.230112048717 Magnitude (Debye) : 3.95407 C -1.953277 -1.633825 -1.446991 H -1.693831 -1.205477 -0.480241 H -1.222431 -1.497776 -2.181639 H -2.324701 -2.664953 -1.250637 C -3.121758 -0.866338 -2.091611 O -2.848815 -0.086864 -2.973627 N -4.360131 -1.105215 -1.663171 H -4.505258 -1.851950 -1.022420 C -5.534622 -0.753351 -2.457501 H -6.025417 -1.689527 -2.626857 H -6.149216 -0.099877 -1.848690 H -5.294285 -0.211368 -3.387821 NMA-30water-NPT-pos-1_04060 FINAL SINGLE POINT ENERGY -248.229359632383 Magnitude (Debye) : 3.90376 C -1.954702 -1.641195 -1.442486 H -1.693226 -1.209684 -0.467722 H -1.223219 -1.511976 -2.165810 H -2.331660 -2.668078 -1.236975 C -3.118772 -0.860481 -2.081400 O -2.844023 -0.093050 -2.968026 N -4.362764 -1.101943 -1.660616 H -4.517962 -1.860667 -1.045336 C -5.540603 -0.751746 -2.451691 H -6.017935 -1.696689 -2.628999 H -6.158990 -0.088050 -1.859754 H -5.310077 -0.216588 -3.389678 NMA-30water-NPT-pos-1_04061 FINAL SINGLE POINT ENERGY -248.230697588585 Magnitude (Debye) : 3.89390 C -1.958499 -1.648763 -1.436668 H -1.692389 -1.214406 -0.459202 H -1.207475 -1.530228 -2.157049 H -2.331538 -2.665865 -1.226562 C -3.115930 -0.856108 -2.069319 O -2.838924 -0.097851 -2.963811 N -4.364985 -1.098250 -1.658726 H -4.531019 -1.876520 -1.061913 C -5.546159 -0.749642 -2.445768 H -6.015610 -1.705534 -2.633796 H -6.172060 -0.075866 -1.868940 H -5.323477 -0.225908 -3.387527 NMA-30water-NPT-pos-1_04062 FINAL SINGLE POINT ENERGY -248.232329632956 Magnitude (Debye) : 3.92274 C -1.964283 -1.656240 -1.429644 H -1.691521 -1.220122 -0.455657 H -1.178909 -1.552620 -2.152708 H -2.325573 -2.660634 -1.219102 C -3.113288 -0.853298 -2.055546 O -2.833515 -0.101250 -2.960934 N -4.366866 -1.094269 -1.657323 H -4.543456 -1.897547 -1.073355 C -5.551388 -0.747210 -2.439831 H -6.017749 -1.713574 -2.639934 H -6.187707 -0.064576 -1.876022 H -5.333729 -0.238381 -3.382463 NMA-30water-NPT-pos-1_04063 FINAL SINGLE POINT ENERGY -248.232066699125 Magnitude (Debye) : 3.98158 C -1.971303 -1.663248 -1.421914 H -1.690532 -1.226722 -0.456639 H -1.145147 -1.579265 -2.147169 H -2.315890 -2.656496 -1.213774 C -3.110842 -0.851947 -2.040512 O -2.827844 -0.103360 -2.959206 N -4.368568 -1.090356 -1.656090 H -4.553775 -1.919043 -1.082755 C -5.556475 -0.744669 -2.433899 H -6.023283 -1.718024 -2.645908 H -6.204704 -0.055695 -1.881213 H -5.340095 -0.252449 -3.376433 NMA-30water-NPT-pos-1_04064 FINAL SINGLE POINT ENERGY -248.230181523373 Magnitude (Debye) : 4.05715 C -1.978759 -1.669463 -1.414064 H -1.689099 -1.233592 -0.460409 H -1.114190 -1.609713 -2.135300 H -2.305005 -2.658159 -1.209459 C -3.108548 -0.851794 -2.024852 O -2.822005 -0.104401 -2.958323 N -4.370279 -1.086910 -1.654710 H -4.560542 -1.936092 -1.093065 C -5.561616 -0.742203 -2.427963 H -6.031202 -1.716813 -2.650313 H -6.221644 -0.050564 -1.884892 H -5.342013 -0.266312 -3.371612 NMA-30water-NPT-pos-1_04065 FINAL SINGLE POINT ENERGY -248.228419011097 Magnitude (Debye) : 4.13541 C -1.986025 -1.674762 -1.406547 H -1.686791 -1.239847 -0.464389 H -1.092141 -1.642837 -2.114263 H -2.295054 -2.668877 -1.205139 C -3.106337 -0.852479 -2.009306 O -2.816105 -0.104649 -2.957900 N -4.372144 -1.084220 -1.652961 H -4.562858 -1.945497 -1.105840 C -5.566918 -0.739907 -2.422028 H -6.040799 -1.709194 -2.652073 H -6.237250 -0.049952 -1.887354 H -5.339254 -0.278402 -3.369578 NMA-30water-NPT-pos-1_04066 FINAL SINGLE POINT ENERGY -248.227682419364 Magnitude (Debye) : 4.20439 C -1.992737 -1.679324 -1.399568 H -1.683289 -1.244685 -0.465906 H -1.082423 -1.677030 -2.083779 H -2.287194 -2.688551 -1.200260 C -3.104131 -0.853606 -1.994618 O -2.810246 -0.104394 -2.957516 N -4.374222 -1.082395 -1.650746 H -4.560578 -1.946622 -1.120874 C -5.572346 -0.737758 -2.416168 H -6.051776 -1.695949 -2.650598 H -6.250611 -0.053804 -1.888645 H -5.332076 -0.287769 -3.370595 NMA-30water-NPT-pos-1_04067 FINAL SINGLE POINT ENERGY -248.227037203263 Magnitude (Debye) : 4.25685 C -1.998788 -1.683590 -1.393045 H -1.678666 -1.247775 -0.463061 H -1.085583 -1.710503 -2.045873 H -2.281643 -2.713521 -1.194758 C -3.101870 -0.854801 -1.981457 O -2.804517 -0.103899 -2.956768 N -4.376479 -1.081348 -1.648093 H -4.554340 -1.941561 -1.136300 C -5.577712 -0.735626 -2.410542 H -6.064250 -1.679246 -2.645844 H -6.261326 -0.061176 -1.888489 H -5.321285 -0.294192 -3.373434 NMA-30water-NPT-pos-1_04068 FINAL SINGLE POINT ENERGY -248.225406149097 Magnitude (Debye) : 4.29140 C -2.004288 -1.688085 -1.386613 H -1.673583 -1.249484 -0.455357 H -1.099184 -1.741578 -2.004561 H -2.278250 -2.738299 -1.188750 C -3.099531 -0.855753 -1.970363 O -2.798987 -0.103381 -2.955313 N -4.378805 -1.080818 -1.645140 H -4.545425 -1.934717 -1.149015 C -5.582719 -0.733327 -2.405357 H -6.078631 -1.662152 -2.638268 H -6.269517 -0.070366 -1.886329 H -5.308149 -0.297994 -3.375873 NMA-30water-NPT-pos-1_04069 FINAL SINGLE POINT ENERGY -248.222711683970 Magnitude (Debye) : 4.31119 C -2.009536 -1.693219 -1.379696 H -1.669246 -1.250785 -0.443721 H -1.117866 -1.768980 -1.965442 H -2.277036 -2.757743 -1.182231 C -3.097141 -0.856239 -1.961723 O -2.793709 -0.103000 -2.952895 N -4.381055 -1.080470 -1.642074 H -4.535376 -1.931387 -1.155625 C -5.587043 -0.730697 -2.400814 H -6.095316 -1.647765 -2.628625 H -6.275664 -0.079252 -1.881473 H -5.294184 -0.299704 -3.375554 NMA-30water-NPT-pos-1_04070 FINAL SINGLE POINT ENERGY -248.220552984975 Magnitude (Debye) : 4.32009 C -2.014954 -1.699185 -1.371643 H -1.667084 -1.252914 -0.429964 H -1.134327 -1.792039 -1.934715 H -2.278403 -2.768484 -1.174960 C -3.094773 -0.856131 -1.955762 O -2.788724 -0.102865 -2.949354 N -4.383098 -1.080075 -1.639032 H -4.525418 -1.935166 -1.153956 C -5.590433 -0.727670 -2.397045 H -6.114239 -1.638164 -2.617690 H -6.280281 -0.085808 -1.873367 H -5.280892 -0.299759 -3.370775 NMA-30water-NPT-pos-1_04071 FINAL SINGLE POINT ENERGY -248.220630024367 Magnitude (Debye) : 4.31871 C -2.020898 -1.705953 -1.361952 H -1.668324 -1.256956 -0.416051 H -1.142134 -1.810567 -1.917229 H -2.283084 -2.769492 -1.166508 C -3.092529 -0.855402 -1.952556 O -2.784059 -0.103038 -2.944629 N -4.384860 -1.079672 -1.636009 H -4.516064 -1.945634 -1.144313 C -5.592802 -0.724312 -2.394073 H -6.134513 -1.633635 -2.606017 H -6.283524 -0.088625 -1.861897 H -5.269520 -0.298320 -3.360988 NMA-30water-NPT-pos-1_04072 FINAL SINGLE POINT ENERGY -248.222754692340 Magnitude (Debye) : 4.30410 C -2.027391 -1.713330 -1.350494 H -1.673642 -1.263539 -0.403501 H -1.139449 -1.824410 -1.914218 H -2.292000 -2.762143 -1.156366 C -3.090526 -0.854115 -1.952039 O -2.779729 -0.103539 -2.938749 N -4.386317 -1.079553 -1.632869 H -4.507254 -1.958583 -1.129292 C -5.594260 -0.720807 -2.391780 H -6.154433 -1.632683 -2.593915 H -6.284957 -0.087244 -1.847598 H -5.260885 -0.295188 -3.346979 NMA-30water-NPT-pos-1_04073 FINAL SINGLE POINT ENERGY -248.225265799916 Magnitude (Debye) : 4.27223 C -2.034045 -1.721010 -1.337590 H -1.682990 -1.272671 -0.393018 H -1.130186 -1.833179 -1.922707 H -2.306116 -2.749971 -1.144040 C -3.088879 -0.852420 -1.954012 O -2.775743 -0.104349 -2.931823 N -4.387462 -1.080079 -1.629443 H -4.498811 -1.968532 -1.112343 C -5.595062 -0.717387 -2.389907 H -6.171907 -1.632794 -2.581595 H -6.283623 -0.082116 -1.831605 H -5.255288 -0.289822 -3.330729 NMA-30water-NPT-pos-1_04074 FINAL SINGLE POINT ENERGY -248.227237568337 Magnitude (Debye) : 4.22050 C -2.040291 -1.728606 -1.323860 H -1.695606 -1.283708 -0.384308 H -1.121280 -1.836562 -1.937248 H -2.326291 -2.737894 -1.129147 C -3.087685 -0.850540 -1.958140 O -2.772086 -0.105401 -2.924024 N -4.388266 -1.081509 -1.625621 H -4.490759 -1.971192 -1.096348 C -5.595506 -0.714265 -2.388088 H -6.185038 -1.631439 -2.569339 H -6.278388 -0.074261 -1.815377 H -5.252548 -0.281490 -3.314934 NMA-30water-NPT-pos-1_04075 FINAL SINGLE POINT ENERGY -248.229202281496 Magnitude (Debye) : 4.14946 C -2.045669 -1.735730 -1.310016 H -1.710180 -1.295452 -0.376123 H -1.119161 -1.834767 -1.952177 H -2.352999 -2.730624 -1.111587 C -3.087011 -0.848766 -1.963950 O -2.768719 -0.106584 -2.915570 N -4.388666 -1.083906 -1.621399 H -4.483408 -1.964713 -1.082853 C -5.595804 -0.711574 -2.385932 H -6.192618 -1.626880 -2.557598 H -6.268378 -0.064837 -1.800311 H -5.252215 -0.269569 -3.302190 NMA-30water-NPT-pos-1_04076 FINAL SINGLE POINT ENERGY -248.231749966932 Magnitude (Debye) : 4.06418 C -2.049995 -1.742147 -1.296689 H -1.725164 -1.306432 -0.366634 H -1.127896 -1.828655 -1.962975 H -2.385856 -2.730541 -1.091804 C -3.086904 -0.847447 -1.970840 O -2.765575 -0.107734 -2.906728 N -4.388575 -1.087124 -1.616910 H -4.477315 -1.950016 -1.071774 C -5.596016 -0.709322 -2.383126 H -6.194427 -1.618617 -2.546996 H -6.253326 -0.054773 -1.787414 H -5.253896 -0.253958 -3.294060 NMA-30water-NPT-pos-1_04077 FINAL SINGLE POINT ENERGY -248.234309788914 Magnitude (Debye) : 3.97530 C -2.053400 -1.747868 -1.284313 H -1.739167 -1.315321 -0.354147 H -1.148704 -1.819635 -1.966848 H -2.423203 -2.736447 -1.070928 C -3.087410 -0.846975 -1.978118 O -2.762571 -0.108650 -2.897801 N -4.387899 -1.090820 -1.612419 H -4.473211 -1.930595 -1.061381 C -5.596020 -0.707378 -2.379515 H -6.191339 -1.607517 -2.538268 H -6.233737 -0.044562 -1.777103 H -5.257512 -0.235384 -3.290465 NMA-30water-NPT-pos-1_04078 FINAL SINGLE POINT ENERGY -248.235739645768 Magnitude (Debye) : 3.89884 C -2.056291 -1.753077 -1.273040 H -1.751327 -1.321389 -0.337975 H -1.179953 -1.809472 -1.963000 H -2.462214 -2.744349 -1.050576 C -3.088586 -0.847753 -1.985055 O -2.759620 -0.109105 -2.889122 N -4.386566 -1.094537 -1.608298 H -4.471877 -1.911605 -1.048702 C -5.595556 -0.705489 -2.375122 H -6.185195 -1.595618 -2.532178 H -6.210880 -0.034216 -1.769158 H -5.263283 -0.215386 -3.289825 NMA-30water-NPT-pos-1_04079 FINAL SINGLE POINT ENERGY -248.235566059498 Magnitude (Debye) : 3.85263 C -2.059280 -1.757966 -1.262707 H -1.761471 -1.324726 -0.318970 H -1.217228 -1.800097 -1.952857 H -2.499566 -2.749560 -1.032406 C -3.090494 -0.850146 -1.990958 O -2.756644 -0.108887 -2.881013 N -4.384549 -1.097852 -1.604927 H -4.473939 -1.897811 -1.030775 C -5.594308 -0.703351 -2.370095 H -6.178376 -1.585521 -2.529373 H -6.186587 -0.023372 -1.762820 H -5.271475 -0.195941 -3.289813 NMA-30water-NPT-pos-1_04080 FINAL SINGLE POINT ENERGY -248.234258603097 Magnitude (Debye) : 3.84992 C -2.063092 -1.762614 -1.252882 H -1.769981 -1.326106 -0.299327 H -1.253720 -1.793387 -1.940055 H -2.532255 -2.748528 -1.017700 C -3.093176 -0.854419 -1.995260 O -2.753595 -0.107834 -2.873740 N -4.381890 -1.100579 -1.602540 H -4.479601 -1.890924 -1.006548 C -5.592013 -0.700711 -2.364631 H -6.173072 -1.579372 -2.530201 H -6.162929 -0.011557 -1.757047 H -5.282090 -0.178946 -3.288272 NMA-30water-NPT-pos-1_04081 FINAL SINGLE POINT ENERGY -248.232816060901 Magnitude (Debye) : 3.89396 C -2.068432 -1.766965 -1.243008 H -1.777463 -1.326565 -0.281776 H -1.281639 -1.790920 -1.929542 H -2.558217 -2.739805 -1.007126 C -3.096614 -0.860680 -1.997595 O -2.750464 -0.105877 -2.867459 N -4.378714 -1.102846 -1.601140 H -4.488466 -1.888529 -0.977979 C -5.588570 -0.697460 -2.358917 H -6.170505 -1.577792 -2.534507 H -6.141804 0.001440 -1.750879 H -5.294685 -0.165787 -3.283877 NMA-30water-NPT-pos-1_04082 FINAL SINGLE POINT ENERGY -248.232262355493 Magnitude (Debye) : 3.97833 C -2.075738 -1.770846 -1.232690 H -1.784416 -1.326959 -0.268651 H -1.295221 -1.793778 -1.925126 H -2.576715 -2.724376 -1.000634 C -3.100698 -0.868835 -1.997844 O -2.747296 -0.103062 -2.862188 N -4.375226 -1.104983 -1.600549 H -4.499648 -1.885801 -0.949123 C -5.584079 -0.693660 -2.353078 H -6.170553 -1.579427 -2.541535 H -6.124579 0.015234 -1.743789 H -5.308344 -0.157075 -3.276441 NMA-30water-NPT-pos-1_04083 FINAL SINGLE POINT ENERGY -248.232416349150 Magnitude (Debye) : 4.09091 C -2.084927 -1.773983 -1.221969 H -1.791029 -1.327659 -0.261223 H -1.293821 -1.802445 -1.926669 H -2.588504 -2.705653 -0.997442 C -3.105187 -0.878586 -1.996130 O -2.744178 -0.099559 -2.857797 N -4.371667 -1.107323 -1.600531 H -4.512053 -1.878211 -0.924148 C -5.578792 -0.689494 -2.347148 H -6.172018 -1.581507 -2.550005 H -6.111881 0.028732 -1.735844 H -5.321758 -0.152568 -3.266907 NMA-30water-NPT-pos-1_04084 FINAL SINGLE POINT ENERGY -248.232039407628 Magnitude (Debye) : 4.21755 C -2.095397 -1.776039 -1.211353 H -1.797125 -1.328444 -0.259403 H -1.281989 -1.816798 -1.929896 H -2.595712 -2.689015 -0.996144 C -3.109719 -0.889463 -1.992775 O -2.741226 -0.095631 -2.854029 N -4.368280 -1.110080 -1.600900 H -4.524674 -1.863224 -0.905817 C -5.573021 -0.685174 -2.341065 H -6.173309 -1.580995 -2.558380 H -6.103648 0.040336 -1.727619 H -5.333391 -0.151279 -3.257084 NMA-30water-NPT-pos-1_04085 FINAL SINGLE POINT ENERGY -248.230933779327 Magnitude (Debye) : 4.34384 C -2.106321 -1.776719 -1.201565 H -1.802253 -1.328558 -0.261793 H -1.266513 -1.836146 -1.929074 H -2.601150 -2.680419 -0.995044 C -3.113849 -0.900886 -1.988220 O -2.738566 -0.091601 -2.850559 N -4.365285 -1.113304 -1.601569 H -4.536820 -1.840828 -0.894785 C -5.567047 -0.680867 -2.334725 H -6.173109 -1.575647 -2.565179 H -6.099353 0.048379 -1.719913 H -5.341736 -0.151783 -3.249108 NMA-30water-NPT-pos-1_04086 FINAL SINGLE POINT ENERGY -248.230018326384 Magnitude (Debye) : 4.45730 C -2.116992 -1.775949 -1.193247 H -1.805863 -1.326947 -0.266072 H -1.253509 -1.859355 -1.919659 H -2.606937 -2.683892 -0.992735 C -3.117124 -0.912249 -1.982964 O -2.736322 -0.087798 -2.847049 N -4.362870 -1.116885 -1.602575 H -4.548292 -1.813411 -0.889397 C -5.561077 -0.676650 -2.328058 H -6.170807 -1.564625 -2.569261 H -6.098305 0.051608 -1.713422 H -5.345591 -0.152684 -3.244683 NMA-30water-NPT-pos-1_04087 FINAL SINGLE POINT ENERGY -248.229775465309 Magnitude (Debye) : 4.54954 C -2.127013 -1.774025 -1.186779 H -1.807567 -1.322639 -0.269724 H -1.247058 -1.885063 -1.899405 H -2.613224 -2.699185 -0.988594 C -3.119157 -0.922982 -1.977497 O -2.734608 -0.084527 -2.843204 N -4.361170 -1.120595 -1.604078 H -4.559451 -1.785174 -0.885942 C -5.555215 -0.672486 -2.321104 H -6.166670 -1.548672 -2.570014 H -6.099889 0.049548 -1.708491 H -5.344285 -0.153072 -3.244349 NMA-30water-NPT-pos-1_04088 FINAL SINGLE POINT ENERGY -248.229866668821 Magnitude (Debye) : 4.61755 C -2.136297 -1.771571 -1.182206 H -1.807439 -1.315171 -0.270949 H -1.248844 -1.911909 -1.868463 H -2.618264 -2.721714 -0.982763 C -3.119685 -0.932599 -1.972256 O -2.733516 -0.082039 -2.838796 N -4.360260 -1.124172 -1.606290 H -4.571018 -1.760805 -0.879788 C -5.549467 -0.668235 -2.314051 H -6.161795 -1.529951 -2.567452 H -6.103718 0.042665 -1.704990 H -5.337756 -0.152732 -3.247163 NMA-30water-NPT-pos-1_04089 FINAL SINGLE POINT ENERGY -248.229856624632 Magnitude (Debye) : 4.66139 C -2.144935 -1.769301 -1.179235 H -1.806205 -1.304867 -0.269333 H -1.258079 -1.938742 -1.829159 H -2.619769 -2.744895 -0.975682 C -3.118603 -0.940720 -1.967601 O -2.733106 -0.080520 -2.833685 N -4.360178 -1.127466 -1.609319 H -4.583470 -1.743395 -0.867641 C -5.543770 -0.663705 -2.307205 H -6.157836 -1.511540 -2.562174 H -6.109661 0.032304 -1.702333 H -5.326492 -0.152008 -3.251029 NMA-30water-NPT-pos-1_04090 FINAL SINGLE POINT ENERGY -248.229332720321 Magnitude (Debye) : 4.68033 C -2.153096 -1.767792 -1.177310 H -1.805194 -1.292773 -0.265880 H -1.271540 -1.964834 -1.785657 H -2.616257 -2.762740 -0.967657 C -3.115972 -0.947082 -1.963800 O -2.733405 -0.080086 -2.827813 N -4.360960 -1.130549 -1.613030 H -4.596352 -1.732867 -0.849698 C -5.538052 -0.658728 -2.300928 H -6.156463 -1.496564 -2.555154 H -6.117753 0.020384 -1.699660 H -5.311369 -0.151434 -3.253455 NMA-30water-NPT-pos-1_04091 FINAL SINGLE POINT ENERGY -248.228280976865 Magnitude (Debye) : 4.67161 C -2.160970 -1.767380 -1.175729 H -1.806009 -1.280286 -0.262395 H -1.284011 -1.990001 -1.743284 H -2.607665 -2.771377 -0.958652 C -3.112006 -0.951536 -1.961028 O -2.734409 -0.080778 -2.821199 N -4.362632 -1.133679 -1.617050 H -4.608241 -1.726462 -0.829586 C -5.532319 -0.653236 -2.295558 H -6.158646 -1.487118 -2.547401 H -6.127956 0.008898 -1.696155 H -5.293473 -0.151383 -3.252369 NMA-30water-NPT-pos-1_04092 FINAL SINGLE POINT ENERGY -248.227448607387 Magnitude (Debye) : 4.63270 C -2.168684 -1.768146 -1.173831 H -1.810080 -1.268694 -0.260663 H -1.289806 -2.014407 -1.707205 H -2.595376 -2.769604 -0.948247 C -3.107032 -0.954041 -1.959355 O -2.736077 -0.082568 -2.813917 N -4.365156 -1.137156 -1.620928 H -4.617386 -1.720729 -0.812144 C -5.526707 -0.647302 -2.291344 H -6.164086 -1.483477 -2.539649 H -6.139839 -0.000622 -1.691424 H -5.273920 -0.151836 -3.246675 NMA-30water-NPT-pos-1_04093 FINAL SINGLE POINT ENERGY -248.227585691054 Magnitude (Debye) : 4.56360 C -2.176133 -1.769980 -1.171192 H -1.818273 -1.258819 -0.261826 H -1.285424 -2.037924 -1.680652 H -2.581969 -2.758973 -0.935660 C -3.101440 -0.954669 -1.958742 O -2.738325 -0.085359 -2.806085 N -4.368380 -1.141198 -1.624287 H -4.622425 -1.713187 -0.801152 C -5.521479 -0.641118 -2.288387 H -6.171224 -1.484088 -2.532289 H -6.152359 -0.007444 -1.685719 H -5.253697 -0.152303 -3.236519 NMA-30water-NPT-pos-1_04094 FINAL SINGLE POINT ENERGY -248.228240462357 Magnitude (Debye) : 4.46728 C -2.182872 -1.772658 -1.167748 H -1.830687 -1.250828 -0.266067 H -1.271637 -2.059477 -1.663903 H -2.570784 -2.743516 -0.919829 C -3.095646 -0.953608 -1.959036 O -2.741027 -0.088984 -2.797857 N -4.372037 -1.145890 -1.626918 H -4.622789 -1.703025 -0.798099 C -5.516968 -0.634931 -2.286630 H -6.177832 -1.486333 -2.525540 H -6.163923 -0.011593 -1.679885 H -5.233559 -0.151859 -3.223265 NMA-30water-NPT-pos-1_04095 FINAL SINGLE POINT ENERGY -248.228488049888 Magnitude (Debye) : 4.34966 C -2.188221 -1.775914 -1.163740 H -1.846623 -1.244193 -0.272538 H -1.252986 -2.077159 -1.654904 H -2.565273 -2.728802 -0.899612 C -3.090071 -0.951178 -1.959968 O -2.744029 -0.093207 -2.789436 N -4.375780 -1.151178 -1.628816 H -4.618832 -1.691195 -0.801794 C -5.513502 -0.628990 -2.285890 H -6.181824 -1.487525 -2.519694 H -6.172757 -0.013515 -1.675032 H -5.214016 -0.149320 -3.209176 NMA-30water-NPT-pos-1_04096 FINAL SINGLE POINT ENERGY -248.228400367639 Magnitude (Debye) : 4.22036 C -2.191551 -1.779532 -1.159560 H -1.864747 -1.237812 -0.279521 H -1.235326 -2.089061 -1.650755 H -2.568061 -2.719895 -0.874233 C -3.085141 -0.947830 -1.961165 O -2.747159 -0.097724 -2.781092 N -4.379236 -1.156884 -1.630182 H -4.611763 -1.680165 -0.808530 C -5.511329 -0.623500 -2.285940 H -6.181859 -1.485668 -2.515256 H -6.177365 -0.013651 -1.672130 H -5.195417 -0.143552 -3.196753 NMA-30water-NPT-pos-1_04097 FINAL SINGLE POINT ENERGY -248.228696513013 Magnitude (Debye) : 4.09275 C -2.192511 -1.783481 -1.155568 H -1.883413 -1.230320 -0.284880 H -1.223647 -2.094021 -1.648829 H -2.579940 -2.718753 -0.843964 C -3.081261 -0.944135 -1.962162 O -2.750237 -0.102179 -2.773156 N -4.382063 -1.162761 -1.631350 H -4.603309 -1.673188 -0.813090 C -5.510544 -0.618588 -2.286600 H -6.177653 -1.479863 -2.512976 H -6.176912 -0.012129 -1.671670 H -5.178136 -0.133870 -3.187882 NMA-30water-NPT-pos-1_04098 FINAL SINGLE POINT ENERGY -248.229871075255 Magnitude (Debye) : 3.98184 C -2.191121 -1.787947 -1.151948 H -1.901074 -1.220619 -0.286816 H -1.220955 -2.091930 -1.647281 H -2.599446 -2.723093 -0.810548 C -3.078798 -0.940729 -1.962447 O -2.753080 -0.106185 -2.765991 N -4.384007 -1.168584 -1.632633 H -4.595050 -1.672865 -0.811022 C -5.511059 -0.614276 -2.287798 H -6.170037 -1.470432 -2.513793 H -6.171395 -0.008642 -1.673511 H -5.162764 -0.120378 -3.183135 NMA-30water-NPT-pos-1_04099 FINAL SINGLE POINT ENERGY -248.231429232926 Magnitude (Debye) : 3.90074 C -2.187724 -1.793181 -1.148642 H -1.916632 -1.208434 -0.284676 H -1.227851 -2.083731 -1.645262 H -2.623423 -2.727890 -0.776873 C -3.078047 -0.938235 -1.961529 O -2.755529 -0.109377 -2.759958 N -4.384971 -1.174276 -1.634135 H -4.587738 -1.679561 -0.801335 C -5.512602 -0.610480 -2.289591 H -6.160822 -1.458805 -2.518739 H -6.161616 -0.002501 -1.676911 H -5.150160 -0.104013 -3.181671 NMA-30water-NPT-pos-1_04100 FINAL SINGLE POINT ENERGY -248.232461527147 Magnitude (Debye) : 3.85847 C -2.182896 -1.799274 -1.145370 H -1.929521 -1.194596 -0.279333 H -1.242371 -2.071291 -1.643044 H -2.648132 -2.728030 -0.746079 C -3.079188 -0.937166 -1.959025 O -2.757465 -0.111468 -2.755344 N -4.385018 -1.179937 -1.635687 H -4.581188 -1.691078 -0.787244 C -5.514780 -0.607041 -2.292104 H -6.152439 -1.447113 -2.528769 H -6.148929 0.007107 -1.680762 H -5.141271 -0.086280 -3.181758 NMA-30water-NPT-pos-1_04101 FINAL SINGLE POINT ENERGY -248.232721356362 Magnitude (Debye) : 3.85888 C -2.177367 -1.806049 -1.141709 H -1.939529 -1.180804 -0.272835 H -1.260099 -2.057178 -1.642074 H -2.670218 -2.720154 -0.720745 C -3.082241 -0.937833 -1.954734 O -2.758826 -0.112310 -2.752298 N -4.384320 -1.185753 -1.636990 H -4.574822 -1.703967 -0.774116 C -5.517164 -0.603776 -2.295456 H -6.147282 -1.437422 -2.544513 H -6.134794 0.020714 -1.683985 H -5.136819 -0.068809 -3.181565 NMA-30water-NPT-pos-1_04102 FINAL SINGLE POINT ENERGY -248.232892850737 Magnitude (Debye) : 3.90049 C -2.171914 -1.813080 -1.137207 H -1.946497 -1.169034 -0.267572 H -1.275052 -2.044227 -1.644676 H -2.687306 -2.703390 -0.702401 C -3.087042 -0.940287 -1.948687 O -2.759612 -0.111925 -2.750780 N -4.383093 -1.191883 -1.637789 H -4.568252 -1.715185 -0.766727 C -5.519393 -0.600554 -2.299687 H -6.146898 -1.430778 -2.565965 H -6.120312 0.038129 -1.685968 H -5.137012 -0.052955 -3.179829 NMA-30water-NPT-pos-1_04103 FINAL SINGLE POINT ENERGY -248.233636134820 Magnitude (Debye) : 3.97511 C -2.167161 -1.819803 -1.131552 H -1.950119 -1.160891 -0.265424 H -1.281871 -2.034821 -1.653026 H -2.698363 -2.679462 -0.691285 C -3.093246 -0.944323 -1.941142 O -2.759882 -0.110501 -2.750566 N -4.381563 -1.198385 -1.637982 H -4.561563 -1.723074 -0.767601 C -5.521246 -0.597344 -2.304733 H -6.151421 -1.426568 -2.592259 H -6.105959 0.058179 -1.686831 H -5.141398 -0.039541 -3.176234 NMA-30water-NPT-pos-1_04104 FINAL SINGLE POINT ENERGY -248.234275221538 Magnitude (Debye) : 4.07033 C -2.163335 -1.825630 -1.124753 H -1.949877 -1.157180 -0.267222 H -1.278705 -2.030170 -1.667574 H -2.703915 -2.652525 -0.686248 C -3.100373 -0.949539 -1.932544 O -2.759747 -0.108347 -2.751297 N -4.379957 -1.205199 -1.637656 H -4.555377 -1.727681 -0.776462 C -5.522661 -0.594223 -2.310439 H -6.159625 -1.422700 -2.621700 H -6.091666 0.078858 -1.687334 H -5.148874 -0.028747 -3.171492 NMA-30water-NPT-pos-1_04105 FINAL SINGLE POINT ENERGY -248.233269344736 Magnitude (Debye) : 4.17370 C -2.160175 -1.830032 -1.117223 H -1.945084 -1.157710 -0.272541 H -1.268361 -2.030171 -1.686214 H -2.706005 -2.628613 -0.684892 C -3.107867 -0.955425 -1.923445 O -2.759356 -0.105832 -2.752548 N -4.378508 -1.212151 -1.637077 H -4.550806 -1.730706 -0.790321 C -5.523687 -0.591339 -2.316597 H -6.169537 -1.416500 -2.652072 H -6.077156 0.097813 -1.688504 H -5.157831 -0.020140 -3.167155 NMA-30water-NPT-pos-1_04106 FINAL SINGLE POINT ENERGY -248.230466016040 Magnitude (Debye) : 4.27568 C -2.157131 -1.832604 -1.109651 H -1.934997 -1.161359 -0.279770 H -1.256485 -2.033939 -1.705152 H -2.707475 -2.614178 -0.684241 C -3.115157 -0.961440 -1.914429 O -2.758874 -0.103327 -2.753895 N -4.377439 -1.218987 -1.636636 H -4.549278 -1.735037 -0.804284 C -5.524402 -0.588853 -2.323001 H -6.179201 -1.405745 -2.681104 H -6.062301 0.112969 -1.691161 H -5.166412 -0.012899 -3.165156 NMA-30water-NPT-pos-1_04107 FINAL SINGLE POINT ENERGY -248.227778239454 Magnitude (Debye) : 4.36963 C -2.153719 -1.833199 -1.102735 H -1.918966 -1.166405 -0.286498 H -1.248705 -2.040446 -1.720589 H -2.710325 -2.613563 -0.682064 C -3.121706 -0.967088 -1.906032 O -2.758462 -0.101159 -2.754959 N -4.376978 -1.225457 -1.636723 H -4.552144 -1.743624 -0.813439 C -5.524837 -0.586880 -2.329494 H -6.187252 -1.389357 -2.706892 H -6.047349 0.123024 -1.695598 H -5.172863 -0.006202 -3.167132 NMA-30water-NPT-pos-1_04108 FINAL SINGLE POINT ENERGY -248.226740032959 Magnitude (Debye) : 4.44905 C -2.149793 -1.832028 -1.096926 H -1.896659 -1.171141 -0.290216 H -1.248833 -2.048873 -1.729914 H -2.714050 -2.626710 -0.678104 C -3.127058 -0.971956 -1.898695 O -2.758260 -0.099594 -2.755434 N -4.377366 -1.231439 -1.637549 H -4.560098 -1.757826 -0.815511 C -5.524932 -0.585448 -2.336025 H -6.193246 -1.367700 -2.728212 H -6.032970 0.127706 -1.701458 H -5.175886 0.000328 -3.173749 NMA-30water-NPT-pos-1_04109 FINAL SINGLE POINT ENERGY -248.226993867187 Magnitude (Debye) : 4.50553 C -2.145565 -1.829585 -1.092332 H -1.868313 -1.174634 -0.289255 H -1.258255 -2.058727 -1.732186 H -2.715665 -2.649229 -0.673977 C -3.130870 -0.975735 -1.892738 O -2.758382 -0.098829 -2.755093 N -4.378857 -1.237008 -1.639045 H -4.572773 -1.776402 -0.812317 C -5.524528 -0.584473 -2.342650 H -6.197753 -1.342545 -2.744691 H -6.020158 0.127782 -1.707823 H -5.174840 0.006367 -3.184366 NMA-30water-NPT-pos-1_04110 FINAL SINGLE POINT ENERGY -248.227531079128 Magnitude (Debye) : 4.53097 C -2.141440 -1.826393 -1.088748 H -1.834960 -1.177238 -0.283518 H -1.275901 -2.069862 -1.728232 H -2.711438 -2.674729 -0.671894 C -3.132934 -0.978228 -1.888333 O -2.758906 -0.098991 -2.753782 N -4.381664 -1.242380 -1.640957 H -4.588886 -1.796195 -0.808497 C -5.523373 -0.583774 -2.349496 H -6.202200 -1.316740 -2.756794 H -6.009975 0.124779 -1.713482 H -5.169713 0.010993 -3.197227 NMA-30water-NPT-pos-1_04111 FINAL SINGLE POINT ENERGY -248.228246847424 Magnitude (Debye) : 4.52033 C -2.137844 -1.822810 -1.085755 H -1.798428 -1.180477 -0.274539 H -1.298463 -2.082499 -1.720555 H -2.698663 -2.697272 -0.673465 C -3.133193 -0.979347 -1.885510 O -2.759862 -0.100140 -2.751397 N -4.385884 -1.247786 -1.643018 H -4.606781 -1.813783 -0.808884 C -5.521175 -0.583116 -2.356683 H -6.208417 -1.293553 -2.765566 H -6.003220 0.120480 -1.717353 H -5.160913 0.013068 -3.210083 NMA-30water-NPT-pos-1_04112 FINAL SINGLE POINT ENERGY -248.229738952165 Magnitude (Debye) : 4.47276 C -2.135119 -1.818967 -1.082845 H -1.761075 -1.186356 -0.264804 H -1.321034 -2.097166 -1.712943 H -2.676512 -2.712772 -0.679165 C -3.131742 -0.979108 -1.884162 O -2.761240 -0.102269 -2.747890 N -4.391450 -1.253366 -1.645087 H -4.624959 -1.826793 -0.816560 C -5.517702 -0.582281 -2.364270 H -6.217849 -1.275710 -2.772114 H -6.000113 0.116321 -1.718946 H -5.149025 0.011668 -3.220882 NMA-30water-NPT-pos-1_04113 FINAL SINGLE POINT ENERGY -248.232368846648 Magnitude (Debye) : 4.39161 C -2.133442 -1.814828 -1.079587 H -1.725309 -1.196536 -0.256813 H -1.338559 -2.114376 -1.709434 H -2.646188 -2.719561 -0.688254 C -3.128829 -0.977635 -1.884069 O -2.762991 -0.105306 -2.743264 N -4.398139 -1.259128 -1.647195 H -4.642441 -1.834516 -0.832062 C -5.512892 -0.581143 -2.372238 H -6.230711 -1.264487 -2.777049 H -6.000138 0.112966 -1.718665 H -5.134621 0.006395 -3.228314 NMA-30water-NPT-pos-1_04114 FINAL SINGLE POINT ENERGY -248.235344566540 Magnitude (Debye) : 4.28433 C -2.132709 -1.810283 -1.075810 H -1.693120 -1.211760 -0.252336 H -1.347946 -2.133936 -1.712669 H -2.610712 -2.718580 -0.698900 C -3.124827 -0.975156 -1.884921 O -2.765045 -0.109115 -2.737593 N -4.405600 -1.264941 -1.649549 H -4.658959 -1.838067 -0.853305 C -5.506910 -0.579703 -2.380496 H -6.245596 -1.259372 -2.780224 H -6.002145 0.110283 -1.717768 H -5.118137 -0.002483 -3.232114 NMA-30water-NPT-pos-1_04115 FINAL SINGLE POINT ENERGY -248.237013533215 Magnitude (Debye) : 4.16209 C -2.132492 -1.805233 -1.071720 H -1.665716 -1.231610 -0.252020 H -1.349502 -2.154313 -1.722646 H -2.574418 -2.713230 -0.708463 C -3.120190 -0.971994 -1.886337 O -2.767309 -0.113495 -2.731023 N -4.413402 -1.270560 -1.652492 H -4.674991 -1.840161 -0.876037 C -5.500108 -0.578090 -2.388895 H -6.259872 -1.258533 -2.781003 H -6.004649 0.107712 -1.717963 H -5.099798 -0.014034 -3.233112 NMA-30water-NPT-pos-1_04116 FINAL SINGLE POINT ENERGY -248.236632823459 Magnitude (Debye) : 4.03797 C -2.132167 -1.799649 -1.067839 H -1.643328 -1.254525 -0.255252 H -1.346363 -2.172762 -1.736993 H -2.542057 -2.708483 -0.714067 C -3.115410 -0.968548 -1.887887 O -2.769672 -0.118191 -2.723771 N -4.421092 -1.275695 -1.656400 H -4.691465 -1.844233 -0.895190 C -5.492921 -0.576505 -2.397238 H -6.270601 -1.259720 -2.778799 H -6.006221 0.104769 -1.720880 H -5.079639 -0.026837 -3.233026 NMA-30water-NPT-pos-1_04117 FINAL SINGLE POINT ENERGY -248.235292067166 Magnitude (Debye) : 3.92348 C -2.131189 -1.793652 -1.064799 H -1.625220 -1.278033 -0.260271 H -1.342598 -2.186220 -1.752405 H -2.517517 -2.708825 -0.713537 C -3.110970 -0.965278 -1.889106 O -2.772012 -0.122901 -2.716120 N -4.428285 -1.280150 -1.661519 H -4.709031 -1.852740 -0.907199 C -5.485763 -0.575166 -2.405331 H -6.275446 -1.261066 -2.773528 H -6.005811 0.101459 -1.727606 H -5.057657 -0.039325 -3.233953 NMA-30water-NPT-pos-1_04118 FINAL SINGLE POINT ENERGY -248.234114722278 Magnitude (Debye) : 3.82566 C -2.129285 -1.787609 -1.063120 H -1.609974 -1.299245 -0.264592 H -1.341609 -2.192244 -1.765968 H -2.502676 -2.715691 -0.706351 C -3.107319 -0.962659 -1.889526 O -2.774206 -0.127296 -2.708400 N -4.434726 -1.283942 -1.667816 H -4.727233 -1.865538 -0.912055 C -5.478941 -0.574244 -2.413047 H -6.273244 -1.261544 -2.765807 H -6.002928 0.098470 -1.738441 H -5.034085 -0.050273 -3.237632 NMA-30water-NPT-pos-1_04119 FINAL SINGLE POINT ENERGY -248.233282631363 Magnitude (Debye) : 3.74783 C -2.126478 -1.782108 -1.063060 H -1.596112 -1.315576 -0.265859 H -1.345388 -2.189526 -1.775830 H -2.497177 -2.726494 -0.693886 C -3.104837 -0.961136 -1.888711 O -2.776131 -0.131057 -2.700942 N -4.440296 -1.287300 -1.674990 H -4.744424 -1.879894 -0.913134 C -5.472588 -0.573813 -2.420371 H -6.264225 -1.261142 -2.756928 H -5.997641 0.097132 -1.752875 H -5.009675 -0.059198 -3.244761 NMA-30water-NPT-pos-1_04120 FINAL SINGLE POINT ENERGY -248.232757877997 Magnitude (Debye) : 3.69294 C -2.122970 -1.777757 -1.064556 H -1.582890 -1.325453 -0.262910 H -1.354295 -2.178052 -1.781449 H -2.499185 -2.736172 -0.678734 C -3.103800 -0.961051 -1.886305 O -2.777677 -0.133907 -2.694024 N -4.444933 -1.290539 -1.682623 H -4.758517 -1.892136 -0.914973 C -5.466631 -0.573826 -2.427403 H -6.249958 -1.260793 -2.748666 H -5.990428 0.099151 -1.769785 H -4.985772 -0.066458 -3.254770 NMA-30water-NPT-pos-1_04121 FINAL SINGLE POINT ENERGY -248.232778958180 Magnitude (Debye) : 3.66510 C -2.119016 -1.774949 -1.067241 H -1.570802 -1.328635 -0.256428 H -1.367015 -2.159073 -1.783688 H -2.506367 -2.739668 -0.663704 C -3.104366 -0.962587 -1.882091 O -2.778753 -0.135657 -2.687823 N -4.448560 -1.293918 -1.690342 H -4.767882 -1.899391 -0.921075 C -5.460834 -0.574132 -2.434303 H -6.233016 -1.262088 -2.742980 H -5.981895 0.106142 -1.787844 H -4.964079 -0.072983 -3.266204 NMA-30water-NPT-pos-1_04122 FINAL SINGLE POINT ENERGY -248.233515924160 Magnitude (Debye) : 3.66790 C -2.114893 -1.773758 -1.070522 H -1.561389 -1.325958 -0.248663 H -1.380646 -2.134950 -1.784815 H -2.516535 -2.733638 -0.651110 C -3.106569 -0.965728 -1.876030 O -2.779306 -0.136234 -2.682385 N -4.451062 -1.297567 -1.697903 H -4.771869 -1.900536 -0.932771 C -5.454909 -0.574524 -2.441225 H -6.216306 -1.266675 -2.741594 H -5.972457 0.119043 -1.806025 H -4.946223 -0.079813 -3.277434 NMA-30water-NPT-pos-1_04123 FINAL SINGLE POINT ENERGY -248.234783959103 Magnitude (Debye) : 3.70192 C -2.110903 -1.773972 -1.073727 H -1.556509 -1.318755 -0.242460 H -1.391190 -2.108751 -1.788121 H -2.527988 -2.717153 -0.642409 C -3.110338 -0.970263 -1.868288 O -2.779336 -0.135692 -2.677628 N -4.452296 -1.301462 -1.705226 H -4.771005 -1.896477 -0.948923 C -5.448665 -0.574808 -2.448266 H -6.202130 -1.275416 -2.745554 H -5.962119 0.137645 -1.823983 H -4.933335 -0.087709 -3.287320 NMA-30water-NPT-pos-1_04124 FINAL SINGLE POINT ENERGY -248.236062110973 Magnitude (Debye) : 3.76365 C -2.107326 -1.775192 -1.076294 H -1.557585 -1.308310 -0.240253 H -1.394809 -2.083468 -1.796792 H -2.539701 -2.691840 -0.638025 C -3.115497 -0.975811 -1.859212 O -2.778895 -0.134192 -2.673364 N -4.452117 -1.305442 -1.712382 H -4.766931 -1.889960 -0.966164 C -5.442103 -0.574877 -2.455459 H -6.191387 -1.287692 -2.754906 H -5.950486 0.160486 -1.842084 H -4.925777 -0.096937 -3.295615 NMA-30water-NPT-pos-1_04125 FINAL SINGLE POINT ENERGY -248.236723479852 Magnitude (Debye) : 3.84626 C -2.104295 -1.776940 -1.077981 H -1.565140 -1.295510 -0.243425 H -1.389674 -2.061079 -1.812109 H -2.551460 -2.661730 -0.637271 C -3.121776 -0.981887 -1.849290 O -2.778076 -0.131966 -2.669341 N -4.450419 -1.309265 -1.719536 H -4.761966 -1.884761 -0.979898 C -5.435413 -0.574744 -2.462789 H -6.183456 -1.301350 -2.768707 H -5.936995 0.185211 -1.861066 H -4.923053 -0.107217 -3.303059 NMA-30water-NPT-pos-1_04126 FINAL SINGLE POINT ENERGY -248.236185841760 Magnitude (Debye) : 3.94066 C -2.101717 -1.778755 -1.078979 H -1.578654 -1.280687 -0.252039 H -1.377121 -2.042156 -1.832253 H -2.563846 -2.632663 -0.638465 C -3.128818 -0.987963 -1.839081 O -2.776999 -0.129270 -2.665292 N -4.447213 -1.312739 -1.726812 H -4.758212 -1.884038 -0.986351 C -5.428899 -0.574523 -2.470218 H -6.176824 -1.313396 -2.785350 H -5.921248 0.209204 -1.881575 H -4.923938 -0.117851 -3.311201 NMA-30water-NPT-pos-1_04127 FINAL SINGLE POINT ENERGY -248.234373237856 Magnitude (Debye) : 4.03571 C -2.099355 -1.780261 -1.079815 H -1.596683 -1.263610 -0.264849 H -1.360957 -2.026330 -1.852962 H -2.577802 -2.610851 -0.639482 C -3.136195 -0.993532 -1.829159 O -2.775796 -0.126351 -2.660973 N -4.442699 -1.315854 -1.734148 H -4.756528 -1.888536 -0.984892 C -5.422870 -0.574375 -2.477718 H -6.169972 -1.320979 -2.803023 H -5.903257 0.230223 -1.903795 H -4.926798 -0.127978 -3.321925 NMA-30water-NPT-pos-1_04128 FINAL SINGLE POINT ENERGY -248.231833268224 Magnitude (Debye) : 4.11946 C -2.097028 -1.781273 -1.081085 H -1.617192 -1.243638 -0.279610 H -1.345602 -2.013034 -1.869434 H -2.593597 -2.600617 -0.638808 C -3.143424 -0.998150 -1.820056 O -2.774593 -0.123415 -2.656186 N -4.437270 -1.318804 -1.741253 H -4.756253 -1.896217 -0.978560 C -5.417533 -0.574446 -2.485306 H -6.162046 -1.322184 -2.820105 H -5.883519 0.246863 -1.927287 H -4.930045 -0.136944 -3.336736 NMA-30water-NPT-pos-1_04129 FINAL SINGLE POINT ENERGY -248.229356255983 Magnitude (Debye) : 4.18206 C -2.094763 -1.781865 -1.083191 H -1.638095 -1.220122 -0.293740 H -1.334534 -2.001951 -1.877953 H -2.609771 -2.602553 -0.636494 C -3.149991 -1.001466 -1.812218 O -2.773485 -0.120618 -2.650777 N -4.431429 -1.321874 -1.747742 H -4.755915 -1.903730 -0.972219 C -5.412902 -0.574816 -2.493073 H -6.153176 -1.316452 -2.835411 H -5.862946 0.258766 -1.951014 H -4.932566 -0.144627 -3.356042 NMA-30water-NPT-pos-1_04130 FINAL SINGLE POINT ENERGY -248.227508046789 Magnitude (Debye) : 4.21813 C -2.092802 -1.782295 -1.086200 H -1.657866 -1.192995 -0.305239 H -1.329532 -1.993093 -1.876679 H -2.623140 -2.613659 -0.634105 C -3.155381 -1.003227 -1.805985 O -2.772533 -0.118058 -2.644635 N -4.425671 -1.325302 -1.753295 H -4.754186 -1.908225 -0.970175 C -5.408778 -0.575481 -2.501172 H -6.144528 -1.304675 -2.848330 H -5.842686 0.266586 -1.973512 H -4.933903 -0.151524 -3.378841 NMA-30water-NPT-pos-1_04131 FINAL SINGLE POINT ENERGY -248.226510761701 Magnitude (Debye) : 4.22603 C -2.091484 -1.782810 -1.089852 H -1.675944 -1.163316 -0.313461 H -1.330437 -1.986766 -1.865881 H -2.629991 -2.629229 -0.633740 C -3.159132 -1.003297 -1.801580 O -2.771756 -0.115770 -2.637687 N -4.420416 -1.329195 -1.757759 H -4.750478 -1.908403 -0.974718 C -5.404796 -0.576357 -2.509782 H -6.138160 -1.288999 -2.858826 H -5.823903 0.271696 -1.993185 H -4.934138 -0.158548 -3.403018 NMA-30water-NPT-pos-1_04132 FINAL SINGLE POINT ENERGY -248.226306907310 Magnitude (Debye) : 4.20677 C -2.091157 -1.783503 -1.093645 H -1.692657 -1.133349 -0.319190 H -1.335139 -1.983511 -1.847903 H -2.627433 -2.644817 -0.637016 C -3.160901 -1.001660 -1.799126 O -2.771146 -0.113732 -2.629917 N -4.415967 -1.333515 -1.761190 H -4.745183 -1.904832 -0.985604 C -5.400541 -0.577310 -2.519041 H -6.136571 -1.272274 -2.867271 H -5.807520 0.275647 -2.008691 H -4.933588 -0.166662 -3.426068 NMA-30water-NPT-pos-1_04133 FINAL SINGLE POINT ENERGY -248.226807076945 Magnitude (Debye) : 4.16265 C -2.092136 -1.784270 -1.096968 H -1.708744 -1.106037 -0.323995 H -1.339867 -1.983991 -1.826788 H -2.614189 -2.657388 -0.644531 C -3.160507 -0.998434 -1.798642 O -2.770673 -0.111862 -2.621368 N -4.412487 -1.338079 -1.763846 H -4.739667 -1.899837 -1.000122 C -5.395687 -0.578203 -2.529007 H -6.141891 -1.257138 -2.874062 H -5.793987 0.279535 -2.019308 H -4.932507 -0.176552 -3.445857 NMA-30water-NPT-pos-1_04134 FINAL SINGLE POINT ENERGY -248.228198911282 Magnitude (Debye) : 4.09815 C -2.094646 -1.784873 -1.099277 H -1.724826 -1.084199 -0.329340 H -1.340156 -1.988745 -1.807213 H -2.590827 -2.665803 -0.655712 C -3.157966 -0.993875 -1.800044 O -2.770285 -0.110011 -2.612158 N -4.409996 -1.342602 -1.766136 H -4.735952 -1.896909 -1.013836 C -5.390115 -0.578954 -2.539632 H -6.154875 -1.245034 -2.879163 H -5.783173 0.283546 -2.025156 H -4.930904 -0.188445 -3.461166 NMA-30water-NPT-pos-1_04135 FINAL SINGLE POINT ENERGY -248.230540541336 Magnitude (Debye) : 4.02034 C -2.098710 -1.785020 -1.100295 H -1.741061 -1.069821 -0.335937 H -1.332711 -1.997713 -1.792635 H -2.559657 -2.670981 -0.668883 C -3.153495 -0.988385 -1.803144 O -2.769909 -0.107965 -2.602479 N -4.408419 -1.346791 -1.768482 H -4.735940 -1.899352 -1.022418 C -5.383969 -0.579577 -2.550774 H -6.174318 -1.235729 -2.881899 H -5.774447 0.286955 -2.027161 H -4.928480 -0.202065 -3.471966 NMA-30water-NPT-pos-1_04136 FINAL SINGLE POINT ENERGY -248.232941106898 Magnitude (Debye) : 3.93724 C -2.104030 -1.784457 -1.100148 H -1.757024 -1.063644 -0.343441 H -1.317305 -2.009778 -1.783652 H -2.524304 -2.675705 -0.681552 C -3.147493 -0.982501 -1.807645 O -2.769450 -0.105444 -2.592603 N -4.407677 -1.350480 -1.771139 H -4.740319 -1.908459 -1.024148 C -5.377627 -0.580178 -2.562205 H -6.197327 -1.227701 -2.881219 H -5.766899 0.288540 -2.026786 H -4.924662 -0.216701 -3.479415 NMA-30water-NPT-pos-1_04137 FINAL SINGLE POINT ENERGY -248.233976019643 Magnitude (Debye) : 3.85535 C -2.110030 -1.783054 -1.099316 H -1.771752 -1.065026 -0.350440 H -1.296994 -2.022760 -1.778056 H -2.488856 -2.683704 -0.691054 C -3.140495 -0.976865 -1.813161 O -2.768797 -0.102117 -2.582859 N -4.407735 -1.353698 -1.774101 H -4.748004 -1.922609 -1.021124 C -5.371570 -0.580915 -2.573621 H -6.220280 -1.219058 -2.876228 H -5.759583 0.287197 -2.025645 H -4.918742 -0.231379 -3.485537 NMA-30water-NPT-pos-1_04138 FINAL SINGLE POINT ENERGY -248.233428443001 Magnitude (Debye) : 3.77971 C -2.116072 -1.780903 -1.098389 H -1.783926 -1.072112 -0.354670 H -1.276463 -2.033987 -1.772480 H -2.456728 -2.697745 -0.695536 C -3.133106 -0.972154 -1.819241 O -2.767816 -0.097630 -2.573597 N -4.408573 -1.356603 -1.777180 H -4.756716 -1.938271 -1.017882 C -5.366240 -0.581945 -2.584683 H -6.239868 -1.208379 -2.866618 H -5.751698 0.282457 -2.025142 H -4.910141 -0.245134 -3.492547 NMA-30water-NPT-pos-1_04139 FINAL SINGLE POINT ENERGY -248.232388089585 Magnitude (Debye) : 3.71568 C -2.121647 -1.778378 -1.097810 H -1.792212 -1.082382 -0.353565 H -1.260040 -2.041016 -1.764080 H -2.429856 -2.717652 -0.694815 C -3.125923 -0.969003 -1.825426 O -2.766370 -0.091651 -2.565137 N -4.410117 -1.359354 -1.780177 H -4.764116 -1.951895 -1.018893 C -5.361909 -0.583381 -2.595089 H -6.253834 -1.195186 -2.852848 H -5.742688 0.274771 -2.026211 H -4.898763 -0.257332 -3.501956 NMA-30water-NPT-pos-1_04140 FINAL SINGLE POINT ENERGY -248.231934474299 Magnitude (Debye) : 3.66995 C -2.126437 -1.776051 -1.097736 H -1.795743 -1.093580 -0.345157 H -1.250515 -2.042118 -1.751368 H -2.408843 -2.739968 -0.690377 C -3.119475 -0.967899 -1.831321 O -2.764340 -0.083933 -2.557707 N -4.412196 -1.362020 -1.782991 H -4.768645 -1.961278 -1.026837 C -5.358613 -0.585269 -2.604640 H -6.261378 -1.180078 -2.836092 H -5.732276 0.265540 -2.029190 H -4.885282 -0.267885 -3.513881 NMA-30water-NPT-pos-1_04141 FINAL SINGLE POINT ENERGY -248.232232112506 Magnitude (Debye) : 3.65001 C -2.130269 -1.774471 -1.098021 H -1.794588 -1.104644 -0.329052 H -1.248694 -2.036504 -1.734405 H -2.393693 -2.759641 -0.684546 C -3.114178 -0.969104 -1.836663 O -2.761657 -0.074369 -2.551412 N -4.414554 -1.364549 -1.785675 H -4.769894 -1.966139 -1.041962 C -5.356167 -0.587579 -2.613266 H -6.263301 -1.164644 -2.818039 H -5.720456 0.256892 -2.033858 H -4.871147 -0.277227 -3.527008 NMA-30water-NPT-pos-1_04142 FINAL SINGLE POINT ENERGY -248.232728895346 Magnitude (Debye) : 3.66283 C -2.133073 -1.773967 -1.098262 H -1.789906 -1.116001 -0.306854 H -1.253294 -2.024375 -1.714718 H -2.384396 -2.772181 -0.679551 C -3.110310 -0.972598 -1.841362 O -2.758328 -0.063029 -2.546214 N -4.416873 -1.366769 -1.788433 H -4.768666 -1.968192 -1.062100 C -5.354231 -0.590220 -2.620991 H -6.261810 -1.151156 -2.800604 H -5.707403 0.251219 -2.039653 H -4.858244 -0.286065 -3.539238 NMA-30water-NPT-pos-1_04143 FINAL SINGLE POINT ENERGY -248.232890543336 Magnitude (Debye) : 3.71376 C -2.134894 -1.774576 -1.097918 H -1.783640 -1.129008 -0.281645 H -1.261045 -2.006838 -1.695068 H -2.381103 -2.775015 -0.676970 C -3.108012 -0.978091 -1.845496 O -2.754437 -0.050161 -2.541950 N -4.418805 -1.368417 -1.791580 H -4.766723 -1.970757 -1.083286 C -5.352425 -0.593061 -2.627860 H -6.259880 -1.142022 -2.785565 H -5.693338 0.250522 -2.046032 H -4.848370 -0.295072 -3.548611 NMA-30water-NPT-pos-1_04144 FINAL SINGLE POINT ENERGY -248.232993699051 Magnitude (Debye) : 3.80370 C -2.135902 -1.776102 -1.096446 H -1.777940 -1.144997 -0.256894 H -1.267286 -1.985641 -1.678930 H -2.384093 -2.768016 -0.677530 C -3.107296 -0.985074 -1.849263 O -2.750128 -0.036157 -2.538373 N -4.420034 -1.369222 -1.795437 H -4.766065 -1.977590 -1.101275 C -5.350477 -0.595957 -2.633881 H -6.260129 -1.139013 -2.774217 H -5.678406 0.255762 -2.052851 H -4.842775 -0.304657 -3.554074 NMA-30water-NPT-pos-1_04145 FINAL SINGLE POINT ENERGY -248.233531582466 Magnitude (Debye) : 3.92671 C -2.136317 -1.778192 -1.093477 H -1.774624 -1.164559 -0.235455 H -1.267445 -1.962666 -1.669437 H -2.393698 -2.753561 -0.681094 C -3.108071 -0.992915 -1.852915 O -2.745580 -0.021489 -2.535204 N -4.420357 -1.369043 -1.800166 H -4.767791 -1.990949 -1.113808 C -5.348336 -0.598791 -2.638988 H -6.263639 -1.142559 -2.767166 H -5.662651 0.266518 -2.060554 H -4.841891 -0.314869 -3.555894 NMA-30water-NPT-pos-1_04146 FINAL SINGLE POINT ENERGY -248.233990218466 Magnitude (Debye) : 4.06884 C -2.136264 -1.780434 -1.088964 H -1.774850 -1.187250 -0.218940 H -1.259237 -1.939390 -1.667954 H -2.410240 -2.736177 -0.686801 C -3.110156 -1.000941 -1.856697 O -2.740984 -0.006660 -2.532178 N -4.419746 -1.367971 -1.805674 H -4.771290 -2.010132 -1.122086 C -5.346205 -0.601504 -2.643051 H -6.269461 -1.151531 -2.764332 H -5.646118 0.281131 -2.070033 H -4.845284 -0.325415 -3.555675 NMA-30water-NPT-pos-1_04147 FINAL SINGLE POINT ENERGY -248.233358120015 Magnitude (Debye) : 4.21172 C -2.135661 -1.782441 -1.083232 H -1.778968 -1.211614 -0.207466 H -1.244100 -1.916719 -1.673223 H -2.433902 -2.721512 -0.693460 C -3.113282 -1.008503 -1.860806 O -2.736516 0.007855 -2.529065 N -4.418313 -1.366292 -1.811659 H -4.774577 -2.031949 -1.129927 C -5.344445 -0.604088 -2.645911 H -6.275174 -1.163681 -2.765124 H -5.628978 0.297265 -2.082240 H -4.851836 -0.335789 -3.555947 NMA-30water-NPT-pos-1_04148 FINAL SINGLE POINT ENERGY -248.231626852622 Magnitude (Debye) : 4.33835 C -2.134305 -1.783964 -1.076872 H -1.786553 -1.235409 -0.199655 H -1.226430 -1.895307 -1.681914 H -2.464368 -2.714339 -0.700279 C -3.117100 -1.015014 -1.865363 O -2.732324 0.021630 -2.525672 N -4.416218 -1.364344 -1.817776 H -4.775389 -2.052588 -1.141520 C -5.343404 -0.606564 -2.647451 H -6.278057 -1.176437 -2.768668 H -5.611614 0.312601 -2.097770 H -4.860188 -0.345508 -3.559330 NMA-30water-NPT-pos-1_04149 FINAL SINGLE POINT ENERGY -248.229654921283 Magnitude (Debye) : 4.43716 C -2.132078 -1.785012 -1.070528 H -1.796603 -1.256024 -0.192947 H -1.211374 -1.875924 -1.690089 H -2.500233 -2.716325 -0.707593 C -3.121195 -1.019962 -1.870413 O -2.728524 0.034309 -2.521844 N -4.413606 -1.362395 -1.823759 H -4.772109 -2.069273 -1.159684 C -5.343285 -0.608939 -2.647677 H -6.276147 -1.187631 -2.773980 H -5.594642 0.325407 -2.116596 H -4.869302 -0.354385 -3.567465 NMA-30water-NPT-pos-1_04150 FINAL SINGLE POINT ENERGY -248.228121526945 Magnitude (Debye) : 4.50324 C -2.129097 -1.785861 -1.064726 H -1.807944 -1.271099 -0.184374 H -1.202936 -1.859529 -1.694479 H -2.538663 -2.725279 -0.716891 C -3.125118 -1.022928 -1.875936 O -2.725209 0.045612 -2.517460 N -4.410578 -1.360582 -1.829481 H -4.764196 -2.081078 -1.185176 C -5.344081 -0.611194 -2.646787 H -6.268873 -1.195955 -2.780102 H -5.578867 0.334885 -2.138004 H -4.878867 -0.362691 -3.580251 NMA-30water-NPT-pos-1_04151 FINAL SINGLE POINT ENERGY -248.227041433428 Magnitude (Debye) : 4.53792 C -2.125710 -1.786896 -1.059788 H -1.819768 -1.279265 -0.171809 H -1.203053 -1.847134 -1.693128 H -2.575808 -2.736608 -0.729987 C -3.128422 -1.023598 -1.881855 O -2.722449 0.055345 -2.512440 N -4.407196 -1.358892 -1.834966 H -4.752269 -2.089175 -1.216682 C -5.345588 -0.613283 -2.645156 H -6.257264 -1.201157 -2.786196 H -5.565213 0.341263 -2.160700 H -4.889270 -0.371066 -3.595876 NMA-30water-NPT-pos-1_04152 FINAL SINGLE POINT ENERGY -248.226193846493 Magnitude (Debye) : 4.54708 C -2.122404 -1.788397 -1.055791 H -1.832006 -1.280672 -0.155112 H -1.211326 -1.839641 -1.685613 H -2.607752 -2.745559 -0.748089 C -3.130705 -1.021773 -1.888053 O -2.720296 0.063395 -2.506751 N -4.403483 -1.357172 -1.840367 H -4.737933 -2.096681 -1.251234 C -5.347482 -0.615145 -2.643252 H -6.243798 -1.204009 -2.791598 H -5.554608 0.345630 -2.183049 H -4.901184 -0.380242 -3.611621 NMA-30water-NPT-pos-1_04153 FINAL SINGLE POINT ENERGY -248.225609802000 Magnitude (Debye) : 4.53792 C -2.119723 -1.790426 -1.052573 H -1.845281 -1.276938 -0.136373 H -1.225051 -1.837718 -1.673072 H -2.631415 -2.748799 -0.771342 C -3.131645 -1.017390 -1.894375 O -2.718774 0.069740 -2.500416 N -4.399447 -1.355180 -1.845897 H -4.723247 -2.107787 -1.285219 C -5.349418 -0.616717 -2.641532 H -6.231854 -1.206025 -2.795821 H -5.547852 0.349500 -2.203382 H -4.915095 -0.390746 -3.624924 NMA-30water-NPT-pos-1_04154 FINAL SINGLE POINT ENERGY -248.225789613143 Magnitude (Debye) : 4.51493 C -2.118226 -1.792833 -1.049820 H -1.860462 -1.270519 -0.119007 H -1.239562 -1.841726 -1.658020 H -2.645127 -2.745102 -0.798824 C -3.131032 -1.010531 -1.900635 O -2.717880 0.074450 -2.493517 N -4.395125 -1.352724 -1.851713 H -4.709781 -2.125868 -1.316001 C -5.351135 -0.617945 -2.640351 H -6.224751 -1.208862 -2.798445 H -5.545488 0.354187 -2.220339 H -4.931008 -0.402723 -3.634181 NMA-30water-NPT-pos-1_04155 FINAL SINGLE POINT ENERGY -248.227007011404 Magnitude (Debye) : 4.47719 C -2.118407 -1.795300 -1.047211 H -1.878183 -1.263900 -0.106405 H -1.249279 -1.851658 -1.643662 H -2.648937 -2.735582 -0.828754 C -3.128784 -1.001432 -1.906616 O -2.717571 0.077688 -2.486188 N -4.390627 -1.349808 -1.857812 H -4.697736 -2.151315 -1.343329 C -5.352559 -0.618806 -2.639922 H -6.224568 -1.213544 -2.798954 H -5.547704 0.360202 -2.233111 H -4.948376 -0.415898 -3.639136 NMA-30water-NPT-pos-1_04156 FINAL SINGLE POINT ENERGY -248.228989653272 Magnitude (Debye) : 4.41997 C -2.120539 -1.797397 -1.044592 H -1.898566 -1.258979 -0.100854 H -1.249764 -1.867074 -1.632499 H -2.644723 -2.723664 -0.858785 C -3.124954 -0.990482 -1.912076 O -2.717759 0.079711 -2.478610 N -4.386119 -1.346666 -1.864030 H -4.685932 -2.180992 -1.369230 C -5.353840 -0.619321 -2.640305 H -6.231349 -1.219902 -2.796615 H -5.554290 0.366976 -2.241516 H -4.966213 -0.429641 -3.640884 NMA-30water-NPT-pos-1_04157 FINAL SINGLE POINT ENERGY -248.230951889555 Magnitude (Debye) : 4.33993 C -2.124502 -1.798645 -1.042113 H -1.921157 -1.256729 -0.102946 H -1.239946 -1.886986 -1.624845 H -2.635905 -2.714607 -0.886413 C -3.119709 -0.978219 -1.916747 O -2.718312 0.080871 -2.470991 N -4.381752 -1.343644 -1.870140 H -4.672659 -2.209907 -1.396523 C -5.355296 -0.619555 -2.641426 H -6.243181 -1.226633 -2.790554 H -5.564657 0.373062 -2.245882 H -4.983312 -0.443097 -3.641522 NMA-30water-NPT-pos-1_04158 FINAL SINGLE POINT ENERGY -248.232606992055 Magnitude (Debye) : 4.23855 C -2.129811 -1.798656 -1.040221 H -1.945017 -1.257072 -0.111362 H -1.222694 -1.909807 -1.618581 H -2.626465 -2.713957 -0.909503 C -3.113317 -0.965302 -1.920342 O -2.719052 0.081606 -2.463549 N -4.377601 -1.341035 -1.875956 H -4.656589 -2.233490 -1.427364 C -5.357296 -0.619598 -2.643120 H -6.257098 -1.231918 -2.780013 H -5.577917 0.376688 -2.246840 H -4.998575 -0.455359 -3.643476 NMA-30water-NPT-pos-1_04159 FINAL SINGLE POINT ENERGY -248.234168663399 Magnitude (Debye) : 4.12391 C -2.135879 -1.797345 -1.039509 H -1.968898 -1.258944 -0.122998 H -1.203159 -1.933491 -1.610427 H -2.619305 -2.724856 -0.926776 C -3.106125 -0.952487 -1.922576 O -2.719773 0.082424 -2.456511 N -4.373655 -1.338978 -1.881389 H -4.637247 -2.249105 -1.462596 C -5.360146 -0.619540 -2.645200 H -6.270168 -1.234174 -2.764621 H -5.593005 0.376398 -2.245107 H -5.011366 -0.465647 -3.648608 NMA-30water-NPT-pos-1_04160 FINAL SINGLE POINT ENERGY -248.235612372144 Magnitude (Debye) : 4.00865 C -2.142290 -1.795071 -1.040523 H -1.991520 -1.260645 -0.133615 H -1.186485 -1.955862 -1.597523 H -2.615038 -2.745823 -0.937921 C -3.098534 -0.940570 -1.923190 O -2.720260 0.083865 -2.450101 N -4.369844 -1.337421 -1.886455 H -4.615093 -2.256702 -1.501706 C -5.364009 -0.619463 -2.647534 H -6.280300 -1.232581 -2.744539 H -5.608821 0.371525 -2.241328 H -5.021767 -0.473436 -3.657425 NMA-30water-NPT-pos-1_04161 FINAL SINGLE POINT ENERGY -248.236659632048 Magnitude (Debye) : 3.90937 C -2.148868 -1.792518 -1.043608 H -2.011896 -1.260595 -0.139205 H -1.176327 -1.974958 -1.578313 H -2.612381 -2.771248 -0.943284 C -3.090966 -0.930304 -1.921991 O -2.720313 0.086449 -2.444525 N -4.366066 -1.336124 -1.891265 H -4.591376 -2.258920 -1.543101 C -5.368882 -0.619429 -2.650083 H -6.286647 -1.227324 -2.720461 H -5.624345 0.362422 -2.235967 H -5.030586 -0.478491 -3.668855 NMA-30water-NPT-pos-1_04162 FINAL SINGLE POINT ENERGY -248.237285530981 Magnitude (Debye) : 3.84365 C -2.155588 -1.790379 -1.048775 H -2.029604 -1.258270 -0.137753 H -1.174241 -1.989277 -1.552776 H -2.609617 -2.794150 -0.943499 C -3.083822 -0.922288 -1.918895 O -2.719773 0.090601 -2.439950 N -4.362223 -1.334707 -1.895985 H -4.567820 -2.260522 -1.584619 C -5.374612 -0.619486 -2.652883 H -6.289688 -1.219597 -2.693492 H -5.638718 0.350438 -2.229259 H -5.039114 -0.480818 -3.680732 NMA-30water-NPT-pos-1_04163 FINAL SINGLE POINT ENERGY -248.237679806500 Magnitude (Debye) : 3.82545 C -2.162485 -1.789100 -1.055649 H -2.044842 -1.254676 -0.130240 H -1.179520 -1.997925 -1.522319 H -2.605713 -2.808756 -0.939293 C -3.077442 -0.916862 -1.913973 O -2.718545 0.096575 -2.436468 N -4.358253 -1.332782 -1.900773 H -4.546079 -2.266649 -1.624329 C -5.380946 -0.619666 -2.655983 H -6.291007 -1.211381 -2.664965 H -5.651272 0.337621 -2.221233 H -5.048750 -0.480577 -3.690691 NMA-30water-NPT-pos-1_04164 FINAL SINGLE POINT ENERGY -248.237858752113 Magnitude (Debye) : 3.85959 C -2.169637 -1.788808 -1.063543 H -2.058220 -1.251881 -0.120025 H -1.189271 -2.000700 -1.489501 H -2.600712 -2.811837 -0.931420 C -3.072077 -0.914039 -1.907468 O -2.716610 0.104408 -2.434073 N -4.354166 -1.330157 -1.905713 H -4.527115 -2.280038 -1.661380 C -5.387598 -0.619977 -2.659389 H -6.292732 -1.204986 -2.636229 H -5.661494 0.326206 -2.211837 H -5.060655 -0.478014 -3.697015 NMA-30water-NPT-pos-1_04165 FINAL SINGLE POINT ENERGY -248.237283572044 Magnitude (Debye) : 3.93911 C -2.177150 -1.789361 -1.071646 H -2.070467 -1.251987 -0.111165 H -1.198880 -1.998044 -1.457566 H -2.595679 -2.803128 -0.920610 C -3.067869 -0.913500 -1.899791 O -2.714021 0.113916 -2.432649 N -4.350052 -1.326969 -1.910793 H -4.510971 -2.299114 -1.696205 C -5.394333 -0.620412 -2.663009 H -6.296671 -1.202373 -2.608507 H -5.668956 0.317976 -2.201134 H -5.075517 -0.473409 -3.699161 NMA-30water-NPT-pos-1_04166 FINAL SINGLE POINT ENERGY -248.235499504247 Magnitude (Debye) : 4.04790 C -2.185077 -1.790437 -1.079218 H -2.082199 -1.256289 -0.106878 H -1.203305 -1.990790 -1.429672 H -2.592500 -2.785309 -0.907487 C -3.064864 -0.914649 -1.891478 O -2.710880 0.124738 -2.431983 N -4.346036 -1.323608 -1.915957 H -4.497123 -2.318913 -1.729819 C -5.401034 -0.620958 -2.666616 H -6.303441 -1.204504 -2.582849 H -5.673243 0.313740 -2.189507 H -5.093449 -0.467032 -3.697913 NMA-30water-NPT-pos-1_04167 FINAL SINGLE POINT ENERGY -248.232704508203 Magnitude (Debye) : 4.16692 C -2.193283 -1.791627 -1.085737 H -2.093795 -1.264895 -0.108701 H -1.199242 -1.979736 -1.408002 H -2.593563 -2.763582 -0.892485 C -3.063024 -0.916713 -1.883132 O -2.707315 0.136407 -2.431789 N -4.342237 -1.320514 -1.921162 H -4.485016 -2.333853 -1.762968 C -5.407710 -0.621605 -2.669847 H -6.312119 -1.211046 -2.560184 H -5.673972 0.313163 -2.177721 H -5.114038 -0.459118 -3.695183 NMA-30water-NPT-pos-1_04168 FINAL SINGLE POINT ENERGY -248.229477771330 Magnitude (Debye) : 4.27905 C -2.201343 -1.792556 -1.090972 H -2.105350 -1.276713 -0.116228 H -1.187014 -1.965356 -1.393244 H -2.601192 -2.744394 -0.875875 C -3.062257 -0.918854 -1.875361 O -2.703459 0.148430 -2.431759 N -4.338750 -1.318009 -1.926414 H -4.474366 -2.340040 -1.795742 C -5.414457 -0.622352 -2.672266 H -6.320673 -1.220623 -2.541345 H -5.670893 0.315037 -2.166808 H -5.136542 -0.449885 -3.693422 NMA-30water-NPT-pos-1_04169 FINAL SINGLE POINT ENERGY -248.226392026255 Magnitude (Debye) : 4.37231 C -2.208644 -1.793038 -1.094941 H -2.116688 -1.289665 -0.127222 H -1.170543 -1.947964 -1.384842 H -2.616733 -2.733040 -0.858096 C -3.062448 -0.920267 -1.868721 O -2.699445 0.160340 -2.431587 N -4.335651 -1.316218 -1.931775 H -4.465226 -2.336380 -1.827633 C -5.421369 -0.623188 -2.673477 H -6.326859 -1.231410 -2.526999 H -5.664032 0.317811 -2.157810 H -5.160190 -0.439607 -3.694707 NMA-30water-NPT-pos-1_04170 FINAL SINGLE POINT ENERGY -248.223777648740 Magnitude (Debye) : 4.44062 C -2.214636 -1.793209 -1.097783 H -2.127433 -1.301104 -0.138115 H -1.155390 -1.928110 -1.381669 H -2.639629 -2.731123 -0.840282 C -3.063465 -0.920261 -1.863677 O -2.695396 0.171743 -2.431011 N -4.333001 -1.315043 -1.937348 H -4.457941 -2.324841 -1.857750 C -5.428462 -0.624089 -2.673242 H -6.329060 -1.241748 -2.517523 H -5.653783 0.320139 -2.151507 H -5.184446 -0.428747 -3.699811 NMA-30water-NPT-pos-1_04171 FINAL SINGLE POINT ENERGY -248.221537706376 Magnitude (Debye) : 4.48380 C -2.219040 -1.793477 -1.099641 H -2.137151 -1.308482 -0.145036 H -1.146541 -1.906784 -1.382600 H -2.667276 -2.736009 -0.824451 C -3.065178 -0.918315 -1.860565 O -2.691425 0.182323 -2.429831 N -4.330854 -1.314192 -1.943257 H -4.453064 -2.310146 -1.885084 C -5.435641 -0.624997 -2.671555 H -6.326801 -1.250566 -2.512903 H -5.640931 0.321263 -2.148212 H -5.209085 -0.418042 -3.707805 NMA-30water-NPT-pos-1_04172 FINAL SINGLE POINT ENERGY -248.219963951102 Magnitude (Debye) : 4.50647 C -2.221887 -1.794285 -1.100572 H -2.145524 -1.310151 -0.145302 H -1.147043 -1.885352 -1.386778 H -2.695899 -2.742747 -0.813015 C -3.067453 -0.914114 -1.859575 O -2.687629 0.191857 -2.427917 N -4.329256 -1.313255 -1.949626 H -4.451178 -2.298500 -1.908774 C -5.442719 -0.625830 -2.668629 H -6.320907 -1.257585 -2.512684 H -5.626583 0.321183 -2.147693 H -5.234047 -0.408446 -3.716469 NMA-30water-NPT-pos-1_04173 FINAL SINGLE POINT ENERGY -248.219700198419 Magnitude (Debye) : 4.51477 C -2.223462 -1.795870 -1.100506 H -2.152455 -1.305960 -0.138680 H -1.157479 -1.865354 -1.393710 H -2.721752 -2.746553 -0.808008 C -3.070157 -0.907564 -1.860745 O -2.684092 0.200209 -2.425215 N -4.328256 -1.311895 -1.956552 H -4.452592 -2.294982 -1.928285 C -5.449450 -0.626492 -2.664810 H -6.313348 -1.263305 -2.516006 H -5.612047 0.320603 -2.149210 H -5.259202 -0.400950 -3.723223 NMA-30water-NPT-pos-1_04174 FINAL SINGLE POINT ENERGY -248.220619813217 Magnitude (Debye) : 4.51206 C -2.224227 -1.798146 -1.099274 H -2.158019 -1.297255 -0.127506 H -1.175920 -1.848311 -1.403309 H -2.741965 -2.744346 -0.810584 C -3.073162 -0.898784 -1.863972 O -2.680878 0.207332 -2.421735 N -4.327911 -1.310037 -1.964100 H -4.457008 -2.300685 -1.943428 C -5.455581 -0.626896 -2.660476 H -6.306750 -1.268734 -2.521720 H -5.598676 0.320663 -2.151692 H -5.284177 -0.396365 -3.726060 NMA-30water-NPT-pos-1_04175 FINAL SINGLE POINT ENERGY -248.222042075791 Magnitude (Debye) : 4.49705 C -2.224743 -1.800737 -1.096689 H -2.162316 -1.286291 -0.115574 H -1.198275 -1.835553 -1.415908 H -2.754991 -2.735312 -0.820853 C -3.076348 -0.888083 -1.869031 O -2.678023 0.213265 -2.417533 N -4.328276 -1.307917 -1.972299 H -4.463452 -2.312073 -1.954223 C -5.460915 -0.626978 -2.655941 H -6.303597 -1.274873 -2.528555 H -5.587703 0.322496 -2.154000 H -5.308291 -0.395158 -3.724111 NMA-30water-NPT-pos-1_04176 FINAL SINGLE POINT ENERGY -248.223475163337 Magnitude (Debye) : 4.46585 C -2.225560 -1.803056 -1.092649 H -2.165329 -1.275476 -0.106655 H -1.219289 -1.828065 -1.432135 H -2.760832 -2.721032 -0.837908 C -3.079617 -0.875916 -1.875600 O -2.675528 0.218129 -2.412690 N -4.329371 -1.305908 -1.981146 H -4.470581 -2.323254 -1.960787 C -5.465363 -0.626722 -2.651389 H -6.305344 -1.282082 -2.535297 H -5.580106 0.326733 -2.155221 H -5.330627 -0.397368 -3.717846 NMA-30water-NPT-pos-1_04177 FINAL SINGLE POINT ENERGY -248.225017965638 Magnitude (Debye) : 4.41580 C -2.227043 -1.804392 -1.087226 H -2.166875 -1.266801 -0.103400 H -1.234403 -1.826401 -1.452488 H -2.761117 -2.705349 -0.859997 C -3.082908 -0.862846 -1.883299 O -2.673370 0.222119 -2.407313 N -4.331163 -1.304324 -1.990609 H -4.477128 -2.328915 -1.963290 C -5.468990 -0.626164 -2.646855 H -6.311892 -1.289692 -2.540907 H -5.576542 0.333168 -2.154893 H -5.350175 -0.402616 -3.708945 NMA-30water-NPT-pos-1_04178 FINAL SINGLE POINT ENERGY -248.226923817206 Magnitude (Debye) : 4.34888 C -2.229217 -1.804024 -1.080728 H -2.166629 -1.261495 -0.106762 H -1.241826 -1.830661 -1.476639 H -2.758785 -2.693659 -0.884887 C -3.086206 -0.849500 -1.891708 O -2.671497 0.225491 -2.401523 N -4.333554 -1.303296 -2.000628 H -4.482215 -2.326131 -1.961947 C -5.471995 -0.625373 -2.642265 H -6.321756 -1.296136 -2.544537 H -5.577327 0.340756 -2.153051 H -5.366013 -0.410187 -3.699866 NMA-30water-NPT-pos-1_04179 FINAL SINGLE POINT ENERGY -248.229152976763 Magnitude (Debye) : 4.27220 C -2.231795 -1.801394 -1.073696 H -2.164180 -1.259814 -0.115745 H -1.243300 -1.840519 -1.502982 H -2.756997 -2.691076 -0.910487 C -3.089552 -0.836536 -1.900400 O -2.669849 0.228544 -2.395464 N -4.336394 -1.302739 -2.011131 H -4.485510 -2.315019 -1.956960 C -5.474657 -0.624417 -2.637510 H -6.332765 -1.299537 -2.545519 H -5.582444 0.347948 -2.150112 H -5.377481 -0.419200 -3.693118 NMA-30water-NPT-pos-1_04180 FINAL SINGLE POINT ENERGY -248.231129823954 Magnitude (Debye) : 4.19757 C -2.234421 -1.796360 -1.066835 H -2.159085 -1.260962 -0.127413 H -1.242879 -1.855224 -1.528904 H -2.757438 -2.699655 -0.935427 C -3.093032 -0.824612 -1.908957 O -2.668359 0.231599 -2.389304 N -4.339499 -1.302359 -2.022041 H -4.487275 -2.298704 -1.948428 C -5.477265 -0.623337 -2.632547 H -6.342876 -1.298374 -2.543368 H -5.591584 0.353192 -2.146674 H -5.384316 -0.428813 -3.690380 NMA-30water-NPT-pos-1_04181 FINAL SINGLE POINT ENERGY -248.232111792719 Magnitude (Debye) : 4.13924 C -2.236921 -1.789313 -1.060916 H -2.150917 -1.263239 -0.137346 H -1.244881 -1.873622 -1.551569 H -2.759324 -2.716709 -0.959050 C -3.096761 -0.814336 -1.916993 O -2.666967 0.234969 -2.383229 N -4.342664 -1.301723 -2.033291 H -4.488274 -2.282522 -1.936244 C -5.480068 -0.622129 -2.627466 H -6.350763 -1.291951 -2.537803 H -5.604186 0.355410 -2.143293 H -5.386706 -0.438375 -3.691845 NMA-30water-NPT-pos-1_04182 FINAL SINGLE POINT ENERGY -248.232261754237 Magnitude (Debye) : 4.11132 C -2.239357 -1.781019 -1.056659 H -2.139334 -1.264670 -0.140926 H -1.252386 -1.894247 -1.568695 H -2.760206 -2.736058 -0.980853 C -3.100854 -0.806220 -1.924168 O -2.665632 0.238926 -2.377426 N -4.345697 -1.300411 -2.044824 H -4.489457 -2.271964 -1.920111 C -5.483238 -0.620752 -2.622503 H -6.356099 -1.280599 -2.528767 H -5.619496 0.354312 -2.140325 H -5.385273 -0.447456 -3.696156 NMA-30water-NPT-pos-1_04183 FINAL SINGLE POINT ENERGY -248.232407394334 Magnitude (Debye) : 4.12357 C -2.241922 -1.772263 -1.054559 H -2.124248 -1.264097 -0.135410 H -1.266565 -1.915487 -1.579025 H -2.757681 -2.750986 -1.000040 C -3.105387 -0.800622 -1.930214 O -2.664342 0.243663 -2.372064 N -4.348451 -1.298229 -2.056569 H -4.491474 -2.269655 -1.899859 C -5.486857 -0.619150 -2.617990 H -6.359589 -1.265640 -2.516421 H -5.636627 0.350498 -2.137834 H -5.380990 -0.455765 -3.700997 NMA-30water-NPT-pos-1_04184 FINAL SINGLE POINT ENERGY -248.232636313680 Magnitude (Debye) : 4.17781 C -2.244823 -1.763565 -1.054724 H -2.106057 -1.262051 -0.121640 H -1.286530 -1.935777 -1.582550 H -2.750558 -2.756564 -1.015520 C -3.110358 -0.797693 -1.934943 O -2.663115 0.249262 -2.367260 N -4.350836 -1.295342 -2.068402 H -4.494370 -2.273528 -1.875934 C -5.490908 -0.617265 -2.614265 H -6.362723 -1.249140 -2.501107 H -5.654599 0.345339 -2.135596 H -5.375055 -0.463045 -3.703963 NMA-30water-NPT-pos-1_04185 FINAL SINGLE POINT ENERGY -248.232216311928 Magnitude (Debye) : 4.26778 C -2.248222 -1.755094 -1.056861 H -2.085754 -1.260510 -0.103836 H -1.309463 -1.953806 -1.580537 H -2.739239 -2.750698 -1.026115 C -3.115667 -0.797343 -1.938258 O -2.662011 0.255675 -2.363063 N -4.352806 -1.292176 -2.080129 H -4.497737 -2.278120 -1.849589 C -5.495304 -0.615054 -2.611587 H -6.367253 -1.233440 -2.483316 H -5.672380 0.340621 -2.133206 H -5.368751 -0.469000 -3.703326 NMA-30water-NPT-pos-1_04186 FINAL SINGLE POINT ENERGY -248.230825174226 Magnitude (Debye) : 4.38148 C -2.252214 -1.746732 -1.060437 H -2.064757 -1.261756 -0.087616 H -1.331096 -1.968673 -1.575318 H -2.725663 -2.734398 -1.030769 C -3.121117 -0.799245 -1.940153 O -2.661126 0.262730 -2.359452 N -4.354334 -1.289202 -2.091518 H -4.501124 -2.277619 -1.822525 C -5.499949 -0.612502 -2.610079 H -6.374450 -1.220527 -2.463690 H -5.688917 0.338029 -2.130276 H -5.363326 -0.473274 -3.698515 NMA-30water-NPT-pos-1_04187 FINAL SINGLE POINT ENERGY -248.228905424890 Magnitude (Debye) : 4.50365 C -2.256799 -1.738179 -1.064880 H -2.044573 -1.267283 -0.077883 H -1.346768 -1.979886 -1.569720 H -2.713013 -2.711604 -1.028676 C -3.126441 -0.802873 -1.940709 O -2.660594 0.270151 -2.356353 N -4.355411 -1.286766 -2.102348 H -4.504346 -2.268202 -1.796326 C -5.504810 -0.609626 -2.609687 H -6.384423 -1.211472 -2.443068 H -5.703163 0.338612 -2.126652 H -5.359883 -0.475468 -3.690304 NMA-30water-NPT-pos-1_04188 FINAL SINGLE POINT ENERGY -248.227246566270 Magnitude (Debye) : 4.61862 C -2.261823 -1.729083 -1.069758 H -2.026479 -1.277277 -0.077565 H -1.353093 -1.987154 -1.566141 H -2.705109 -2.688352 -1.019344 C -3.131342 -0.807569 -1.940079 O -2.660570 0.277597 -2.353666 N -4.356051 -1.285022 -2.112457 H -4.507607 -2.248977 -1.771983 C -5.509957 -0.606464 -2.610191 H -6.395936 -1.206228 -2.422510 H -5.714128 0.342481 -2.122542 H -5.359310 -0.475180 -3.680687 NMA-30water-NPT-pos-1_04189 FINAL SINGLE POINT ENERGY -248.226328055278 Magnitude (Debye) : 4.71306 C -2.266968 -1.719241 -1.074882 H -2.011280 -1.290542 -0.087124 H -1.349524 -1.990093 -1.565697 H -2.705282 -2.670749 -1.002672 C -3.135543 -0.812619 -1.938470 O -2.661224 0.284711 -2.351290 N -4.356300 -1.283920 -2.121775 H -4.511525 -2.222048 -1.749555 C -5.515538 -0.603064 -2.611252 H -6.406855 -1.203882 -2.403243 H -5.720965 0.348871 -2.118490 H -5.362248 -0.472072 -3.672431 NMA-30water-NPT-pos-1_04190 FINAL SINGLE POINT ENERGY -248.225860266817 Magnitude (Debye) : 4.77887 C -2.271858 -1.708822 -1.080320 H -1.999145 -1.304672 -0.104500 H -1.338689 -1.988164 -1.568062 H -2.714928 -2.661983 -0.979123 C -3.138824 -0.817327 -1.936129 O -2.662714 0.291151 -2.349148 N -4.356234 -1.283232 -2.130343 H -4.517070 -2.191981 -1.728044 C -5.521708 -0.599463 -2.612510 H -6.414962 -1.203164 -2.386489 H -5.723085 0.356514 -2.115195 H -5.369127 -0.465968 -3.668231 NMA-30water-NPT-pos-1_04191 FINAL SINGLE POINT ENERGY -248.225117799357 Magnitude (Debye) : 4.81422 C -2.276218 -1.698458 -1.086291 H -1.989550 -1.316421 -0.125435 H -1.325193 -1.980953 -1.572077 H -2.732721 -2.660476 -0.949994 C -3.141059 -0.821082 -1.933319 O -2.665171 0.296633 -2.347199 N -4.355946 -1.282640 -2.138291 H -4.525351 -2.164413 -1.705678 C -5.528549 -0.595675 -2.613702 H -6.418696 -1.202939 -2.373258 H -5.720256 0.364124 -2.113282 H -5.380238 -0.456964 -3.669689 NMA-30water-NPT-pos-1_04192 FINAL SINGLE POINT ENERGY -248.224038662200 Magnitude (Debye) : 4.82209 C -2.279952 -1.689052 -1.093020 H -1.981455 -1.322322 -0.144526 H -1.313844 -1.968520 -1.576560 H -2.755250 -2.661091 -0.917485 C -3.142232 -0.823398 -1.930298 O -2.668685 0.300943 -2.345432 N -4.355555 -1.281898 -2.145761 H -4.537180 -2.143635 -1.680905 C -5.536016 -0.591690 -2.614741 H -6.417611 -1.202530 -2.364164 H -5.712649 0.370797 -2.113119 H -5.395782 -0.445516 -3.676597 NMA-30water-NPT-pos-1_04193 FINAL SINGLE POINT ENERGY -248.223286194842 Magnitude (Debye) : 4.80681 C -2.283080 -1.681439 -1.100556 H -1.973838 -1.319591 -0.157228 H -1.308291 -1.951552 -1.580825 H -2.778485 -2.658057 -0.884341 C -3.142434 -0.823942 -1.927302 O -2.673296 0.303962 -2.343860 N -4.355207 -1.280979 -2.152806 H -4.552532 -2.130352 -1.653740 C -5.543915 -0.587475 -2.615729 H -6.412502 -1.201868 -2.359313 H -5.700824 0.376223 -2.114697 H -5.415814 -0.432422 -3.686985 NMA-30water-NPT-pos-1_04194 FINAL SINGLE POINT ENERGY -248.223294388010 Magnitude (Debye) : 4.77127 C -2.285638 -1.676119 -1.108633 H -1.966425 -1.306977 -0.162073 H -1.310309 -1.931340 -1.584849 H -2.798954 -2.647198 -0.853280 C -3.141846 -0.822532 -1.924523 O -2.678990 0.305657 -2.342502 N -4.355061 -1.280081 -2.159339 H -4.570345 -2.121616 -1.626260 C -5.551922 -0.582983 -2.616879 H -6.405236 -1.201458 -2.358270 H -5.685642 0.380685 -2.117634 H -5.440109 -0.418695 -3.697914 NMA-30water-NPT-pos-1_04195 FINAL SINGLE POINT ENERGY -248.223961851457 Magnitude (Debye) : 4.71630 C -2.287631 -1.673171 -1.116657 H -1.960003 -1.285047 -0.161379 H -1.319575 -1.909650 -1.589253 H -2.814324 -2.626828 -0.826504 C -3.140718 -0.819126 -1.922105 O -2.685703 0.306087 -2.341372 N -4.355265 -1.279481 -2.165192 H -4.588901 -2.112973 -1.601681 C -5.559639 -0.578165 -2.618426 H -6.398300 -1.202145 -2.360159 H -5.668173 0.384884 -2.121255 H -5.468056 -0.405377 -3.706531 NMA-30water-NPT-pos-1_04196 FINAL SINGLE POINT ENERGY -248.225018385388 Magnitude (Debye) : 4.64130 C -2.289069 -1.672287 -1.123877 H -1.955988 -1.255739 -0.159829 H -1.333768 -1.888567 -1.595205 H -2.823631 -2.597877 -0.805355 C -3.139347 -0.813818 -1.920141 O -2.693333 0.305386 -2.340475 N -4.355919 -1.279378 -2.170212 H -4.606446 -2.100765 -1.582938 C -5.566686 -0.572998 -2.620534 H -6.394069 -1.204674 -2.363886 H -5.649589 0.389620 -2.124770 H -5.498661 -0.393359 -3.710911 NMA-30water-NPT-pos-1_04197 FINAL SINGLE POINT ENERGY -248.226264225421 Magnitude (Debye) : 4.54522 C -2.289994 -1.672861 -1.129615 H -1.955677 -1.221616 -0.162284 H -1.349115 -1.870243 -1.604211 H -2.827407 -2.563768 -0.790065 C -3.138059 -0.806837 -1.918677 O -2.701752 0.303766 -2.339825 N -4.357081 -1.279821 -2.174342 H -4.621687 -2.083354 -1.571668 C -5.572799 -0.567509 -2.623244 H -6.394006 -1.209131 -2.368427 H -5.631088 0.395436 -2.127487 H -5.530649 -0.383251 -3.710523 NMA-30water-NPT-pos-1_04198 FINAL SINGLE POINT ENERGY -248.227295520418 Magnitude (Debye) : 4.42882 C -2.290450 -1.674096 -1.133457 H -1.959719 -1.185248 -0.172274 H -1.361580 -1.856568 -1.617672 H -2.827681 -2.530065 -0.779624 C -3.137192 -0.798554 -1.917718 O -2.710815 0.301503 -2.339455 N -4.358767 -1.280695 -2.177657 H -4.634084 -2.061469 -1.567750 C -5.577890 -0.561794 -2.626446 H -6.398190 -1.214597 -2.373037 H -5.613840 0.402356 -2.128984 H -5.562622 -0.375318 -3.706339 NMA-30water-NPT-pos-1_04199 FINAL SINGLE POINT ENERGY -248.227880789015 Magnitude (Debye) : 4.29759 C -2.290397 -1.675140 -1.135339 H -1.967943 -1.148818 -0.191374 H -1.368551 -1.848816 -1.636183 H -2.827575 -2.503476 -0.771973 C -3.137084 -0.789476 -1.917231 O -2.720373 0.298935 -2.339434 N -4.360960 -1.281735 -2.180373 H -4.643972 -2.038063 -1.569203 C -5.582039 -0.556000 -2.629904 H -6.405434 -1.219270 -2.377279 H -5.598928 0.409840 -2.129200 H -5.593216 -0.369486 -3.700577 NMA-30water-NPT-pos-1_04200 FINAL SINGLE POINT ENERGY -248.228334137517 Magnitude (Debye) : 4.16381 C -2.289688 -1.675294 -1.135531 H -1.979372 -1.113878 -0.219089 H -1.370098 -1.847460 -1.658932 H -2.830055 -2.489708 -0.764851 C -3.138058 -0.780239 -1.917147 O -2.730265 0.296452 -2.339862 N -4.363610 -1.282572 -2.182817 H -4.652463 -2.017667 -1.572563 C -5.585418 -0.550292 -2.633313 H -6.413912 -1.221009 -2.380893 H -5.587293 0.416971 -2.128389 H -5.621217 -0.365434 -3.696071 NMA-30water-NPT-pos-1_04201 FINAL SINGLE POINT ENERGY -248.228907490584 Magnitude (Debye) : 4.04478 C -2.288221 -1.674250 -1.134511 H -1.992345 -1.081157 -0.252947 H -1.368819 -1.852247 -1.683707 H -2.836119 -2.490770 -0.757120 C -3.140405 -0.771562 -1.917366 O -2.740331 0.294473 -2.340869 N -4.366664 -1.282842 -2.185331 H -4.660954 -2.004868 -1.574077 C -5.588219 -0.544808 -2.636401 H -6.421895 -1.217992 -2.383648 H -5.579666 0.422788 -2.127008 H -5.645609 -0.362763 -3.695308 NMA-30water-NPT-pos-1_04202 FINAL SINGLE POINT ENERGY -248.229294274400 Magnitude (Debye) : 3.95696 C -2.286084 -1.672187 -1.132808 H -2.004700 -1.050455 -0.288837 H -1.368428 -1.862401 -1.707573 H -2.843912 -2.503814 -0.749462 C -3.144366 -0.764179 -1.917773 O -2.750415 0.293411 -2.342587 N -4.370116 -1.282341 -2.188128 H -4.670198 -2.002094 -1.571641 C -5.590592 -0.539636 -2.639011 H -6.428279 -1.209191 -2.385250 H -5.576498 0.426625 -2.125563 H -5.665535 -0.361180 -3.699453 NMA-30water-NPT-pos-1_04203 FINAL SINGLE POINT ENERGY -248.228943338513 Magnitude (Debye) : 3.91138 C -2.283559 -1.669605 -1.130912 H -2.014104 -1.020847 -0.321827 H -1.372228 -1.876832 -1.727733 H -2.849761 -2.522774 -0.743694 C -3.150086 -0.758732 -1.918252 O -2.760373 0.293609 -2.345120 N -4.374034 -1.281133 -2.191184 H -4.679620 -2.008182 -1.566148 C -5.592607 -0.534799 -2.641145 H -6.432822 -1.194590 -2.385317 H -5.577892 0.428344 -2.124472 H -5.680220 -0.360601 -3.707868 NMA-30water-NPT-pos-1_04204 FINAL SINGLE POINT ENERGY -248.228243835331 Magnitude (Debye) : 3.91147 C -2.280997 -1.667038 -1.129205 H -2.018555 -0.991437 -0.347604 H -1.382146 -1.894312 -1.742188 H -2.850053 -2.541131 -0.741497 C -3.157587 -0.755662 -1.918721 O -2.770094 0.295285 -2.348504 N -4.378532 -1.279484 -2.194271 H -4.687593 -2.019198 -1.560870 C -5.594244 -0.530269 -2.642932 H -6.436153 -1.175166 -2.383402 H -5.583571 0.428416 -2.123980 H -5.688963 -0.361107 -3.718428 NMA-30water-NPT-pos-1_04205 FINAL SINGLE POINT ENERGY -248.228173656285 Magnitude (Debye) : 3.95407 C -2.278708 -1.664802 -1.127880 H -2.016913 -0.962484 -0.364010 H -1.398358 -1.913641 -1.750109 H -2.842506 -2.553857 -0.743606 C -3.166740 -0.755124 -1.919158 O -2.779520 0.298480 -2.352692 N -4.383715 -1.277715 -2.197101 H -4.692406 -2.030651 -1.559546 C -5.595409 -0.525988 -2.644565 H -6.439566 -1.152657 -2.379081 H -5.592908 0.427832 -2.124146 H -5.691249 -0.362827 -3.728414 NMA-30water-NPT-pos-1_04206 FINAL SINGLE POINT ENERGY -248.229157654576 Magnitude (Debye) : 4.03099 C -2.276926 -1.662886 -1.126906 H -2.009135 -0.936033 -0.371629 H -1.419289 -1.933803 -1.752012 H -2.826646 -2.558266 -0.749570 C -3.177274 -0.756959 -1.919621 O -2.788667 0.303040 -2.357558 N -4.389645 -1.276084 -2.199442 H -4.693059 -2.039275 -1.564816 C -5.595992 -0.521900 -2.646220 H -6.444599 -1.129130 -2.372087 H -5.604990 0.427857 -2.124919 H -5.686903 -0.365813 -3.735462 NMA-30water-NPT-pos-1_04207 FINAL SINGLE POINT ENERGY -248.230535311102 Magnitude (Debye) : 4.13068 C -2.275807 -1.660976 -1.126112 H -1.996076 -0.915374 -0.373019 H -1.441883 -1.954079 -1.749718 H -2.803867 -2.554305 -0.757778 C -3.188806 -0.760731 -1.920240 O -2.797629 0.308650 -2.362914 N -4.396345 -1.274727 -2.201184 H -4.689602 -2.043882 -1.577526 C -5.595939 -0.517968 -2.648000 H -6.452411 -1.106424 -2.362497 H -5.618727 0.429672 -2.126275 H -5.676204 -0.369977 -3.738244 NMA-30water-NPT-pos-1_04208 FINAL SINGLE POINT ENERGY -248.231185587117 Magnitude (Debye) : 4.24015 C -2.275433 -1.658562 -1.125312 H -1.979043 -0.903770 -0.371325 H -1.462285 -1.974022 -1.745959 H -2.777275 -2.544561 -0.765605 C -3.200882 -0.765815 -1.921192 O -2.806559 0.314885 -2.368548 N -4.403801 -1.273647 -2.202351 H -4.683143 -2.045594 -1.596622 C -5.595312 -0.514194 -2.649883 H -6.463185 -1.085666 -2.350903 H -5.632936 0.434009 -2.128360 H -5.659905 -0.375070 -3.736777 NMA-30water-NPT-pos-1_04209 FINAL SINGLE POINT ENERGY -248.230647962489 Magnitude (Debye) : 4.34737 C -2.275779 -1.655086 -1.124440 H -1.959377 -0.903340 -0.369187 H -1.476985 -1.993233 -1.743553 H -2.751180 -2.533789 -0.769758 C -3.213027 -0.771503 -1.922663 O -2.815641 0.321284 -2.374247 N -4.411963 -1.272717 -2.203080 H -4.675620 -2.047649 -1.619449 C -5.594301 -0.510602 -2.651720 H -6.475912 -1.067120 -2.338448 H -5.646421 0.440932 -2.131564 H -5.639145 -0.380707 -3.732403 NMA-30water-NPT-pos-1_04210 FINAL SINGLE POINT ENERGY -248.229763501639 Magnitude (Debye) : 4.44324 C -2.276709 -1.650135 -1.123608 H -1.938153 -0.914466 -0.368143 H -1.484171 -2.010985 -1.744328 H -2.729965 -2.527338 -0.767066 C -3.224797 -0.777110 -1.924811 O -2.825064 0.327411 -2.379836 N -4.420755 -1.271735 -2.203557 H -4.669305 -2.054476 -1.642620 C -5.593193 -0.507218 -2.653269 H -6.488732 -1.050423 -2.326669 H -5.658032 0.449868 -2.136469 H -5.615325 -0.386431 -3.727420 NMA-30water-NPT-pos-1_04211 FINAL SINGLE POINT ENERGY -248.229626643055 Magnitude (Debye) : 4.52098 C -2.278052 -1.643693 -1.123073 H -1.915987 -0.935660 -0.368388 H -1.484467 -2.025985 -1.748455 H -2.716451 -2.528400 -0.755720 C -3.235813 -0.782055 -1.927736 O -2.834990 0.332897 -2.385180 N -4.430097 -1.270556 -2.203903 H -4.665998 -2.069680 -1.663575 C -5.592300 -0.504040 -2.654281 H -6.499613 -1.035009 -2.317197 H -5.666722 0.459871 -2.143684 H -5.589928 -0.391800 -3.724339 NMA-30water-NPT-pos-1_04212 FINAL SINGLE POINT ENERGY -248.230004238226 Magnitude (Debye) : 4.57486 C -2.279706 -1.636266 -1.123124 H -1.892936 -0.963797 -0.368806 H -1.480514 -2.036568 -1.754655 H -2.710836 -2.535830 -0.736259 C -3.245774 -0.785898 -1.931456 O -2.845534 0.337466 -2.390184 N -4.439915 -1.269238 -2.204058 H -4.666298 -2.093701 -1.682023 C -5.591870 -0.501033 -2.654600 H -6.507009 -1.020478 -2.311421 H -5.671590 0.469975 -2.153638 H -5.564385 -0.396488 -3.724895 NMA-30water-NPT-pos-1_04213 FINAL SINGLE POINT ENERGY -248.229830880126 Magnitude (Debye) : 4.60039 C -2.281679 -1.628728 -1.123982 H -1.868607 -0.994783 -0.367387 H -1.475762 -2.041214 -1.761065 H -2.711198 -2.544775 -0.711400 C -3.254469 -0.788353 -1.935906 O -2.856752 0.340934 -2.394775 N -4.450119 -1.268074 -2.203779 H -4.669576 -2.123196 -1.699938 C -5.592019 -0.498129 -2.654240 H -6.510300 -1.006798 -2.310241 H -5.671942 0.479502 -2.166413 H -5.540020 -0.400347 -3.729283 NMA-30water-NPT-pos-1_04214 FINAL SINGLE POINT ENERGY -248.229104387953 Magnitude (Debye) : 4.59605 C -2.284029 -1.621959 -1.125742 H -1.842604 -1.024672 -0.362234 H -1.473281 -2.039038 -1.766115 H -2.714942 -2.549395 -0.684887 C -3.261775 -0.789276 -1.940951 O -2.868649 0.343207 -2.398905 N -4.460567 -1.267463 -2.202753 H -4.674628 -2.152796 -1.720069 C -5.592709 -0.495242 -2.653406 H -6.509988 -0.994350 -2.313932 H -5.667356 0.488226 -2.181682 H -5.518066 -0.403388 -3.736099 NMA-30water-NPT-pos-1_04215 FINAL SINGLE POINT ENERGY -248.228832921323 Magnitude (Debye) : 4.56376 C -2.286789 -1.616549 -1.128314 H -1.815263 -1.050810 -0.352856 H -1.475017 -2.030058 -1.769066 H -2.719928 -2.545214 -0.660329 C -3.267667 -0.788646 -1.946413 O -2.881193 0.344270 -2.402541 N -4.471056 -1.267750 -2.200719 H -4.680356 -2.177519 -1.744424 C -5.593775 -0.492287 -2.652442 H -6.507652 -0.983837 -2.322151 H -5.657738 0.496374 -2.198751 H -5.499666 -0.405715 -3.743034 NMA-30water-NPT-pos-1_04216 FINAL SINGLE POINT ENERGY -248.229624309986 Magnitude (Debye) : 4.50696 C -2.289923 -1.612686 -1.131412 H -1.788148 -1.072255 -0.340851 H -1.481477 -2.015245 -1.770214 H -2.724948 -2.530171 -0.640494 C -3.272221 -0.786549 -1.952099 O -2.894335 0.344180 -2.405681 N -4.481350 -1.269113 -2.197541 H -4.686123 -2.194350 -1.773575 C -5.594988 -0.489199 -2.651743 H -6.505606 -0.976068 -2.334072 H -5.643355 0.504455 -2.216693 H -5.485805 -0.407449 -3.747861 NMA-30water-NPT-pos-1_04217 FINAL SINGLE POINT ENERGY -248.231160982714 Magnitude (Debye) : 4.42849 C -2.293349 -1.610199 -1.134635 H -1.763803 -1.089217 -0.329365 H -1.491713 -1.996429 -1.770865 H -2.729836 -2.504821 -0.626945 C -3.275610 -0.783171 -1.957811 O -2.908016 0.343063 -2.408350 N -4.491209 -1.271529 -2.193221 H -4.691840 -2.202947 -1.806651 C -5.596139 -0.485945 -2.651666 H -6.506221 -0.971607 -2.348645 H -5.624824 0.512980 -2.234518 H -5.477186 -0.408683 -3.749220 NMA-30water-NPT-pos-1_04218 FINAL SINGLE POINT ENERGY -248.232483105503 Magnitude (Debye) : 4.33075 C -2.296988 -1.608665 -1.137605 H -1.744927 -1.102154 -0.321789 H -1.503610 -1.976039 -1.773075 H -2.735456 -2.472221 -0.619853 C -3.278090 -0.778798 -1.963358 O -2.922174 0.341113 -2.410606 N -4.500417 -1.274758 -2.187880 H -4.697932 -2.205805 -1.841667 C -5.597119 -0.482535 -2.652449 H -6.511060 -0.970370 -2.364900 H -5.603070 0.522150 -2.251349 H -5.474117 -0.409471 -3.747029 NMA-30water-NPT-pos-1_04219 FINAL SINGLE POINT ENERGY -248.232849938376 Magnitude (Debye) : 4.21814 C -2.300771 -1.607508 -1.140112 H -1.733566 -1.111178 -0.320635 H -1.514585 -1.956673 -1.779091 H -2.743616 -2.437563 -0.617934 C -3.279979 -0.773816 -1.968544 O -2.936734 0.338592 -2.412544 N -4.508800 -1.278386 -2.181722 H -4.705176 -2.207765 -1.876084 C -5.597964 -0.479025 -2.654175 H -6.520236 -0.971390 -2.382123 H -5.579263 0.531645 -2.266538 H -5.476443 -0.409847 -3.742524 NMA-30water-NPT-pos-1_04220 FINAL SINGLE POINT ENERGY -248.232594737875 Magnitude (Debye) : 4.09905 C -2.304614 -1.606133 -1.142194 H -1.730647 -1.115884 -0.326962 H -1.522676 -1.940537 -1.790490 H -2.756698 -2.407193 -0.618806 C -3.281632 -0.768713 -1.973168 O -2.951608 0.335831 -2.414292 N -4.516242 -1.281940 -2.174967 H -4.714338 -2.214296 -1.907640 C -5.598834 -0.475508 -2.656782 H -6.532405 -0.972929 -2.399829 H -5.554733 0.540644 -2.279699 H -5.483556 -0.409842 -3.737968 NMA-30water-NPT-pos-1_04221 FINAL SINGLE POINT ENERGY -248.232705445757 Magnitude (Debye) : 3.98477 C -2.308404 -1.604098 -1.144122 H -1.735832 -1.115418 -0.340229 H -1.527528 -1.928987 -1.807346 H -2.776719 -2.386662 -0.620067 C -3.283397 -0.764053 -1.977014 O -2.966680 0.333208 -2.415994 N -4.522704 -1.285094 -2.167770 H -4.725575 -2.228583 -1.935245 C -5.599920 -0.472093 -2.660112 H -6.545370 -0.972921 -2.417569 H -5.530857 0.548045 -2.290671 H -5.494474 -0.409520 -3.736009 NMA-30water-NPT-pos-1_04222 FINAL SINGLE POINT ENERGY -248.233352242909 Magnitude (Debye) : 3.88610 C -2.312083 -1.601296 -1.146274 H -1.747606 -1.108629 -0.358414 H -1.530600 -1.922425 -1.827996 H -2.803943 -2.378336 -0.620840 C -3.285578 -0.760422 -1.979864 O -2.981807 0.331119 -2.417783 N -4.528236 -1.287823 -2.160196 H -4.738025 -2.249341 -1.959213 C -5.601351 -0.468882 -2.663986 H -6.556912 -0.969513 -2.434749 H -5.508925 0.552814 -2.299441 H -5.507981 -0.408999 -3.738772 NMA-30water-NPT-pos-1_04223 FINAL SINGLE POINT ENERGY -248.233722949590 Magnitude (Debye) : 3.81137 C -2.315737 -1.598006 -1.148989 H -1.763609 -1.094307 -0.378422 H -1.534405 -1.920533 -1.849596 H -2.836090 -2.380375 -0.622476 C -3.288412 -0.758350 -1.981528 O -2.996828 0.329923 -2.419758 N -4.532955 -1.290353 -2.152259 H -4.749999 -2.271594 -1.980571 C -5.603129 -0.465969 -2.668291 H -6.565473 -0.961487 -2.450566 H -5.490021 0.554316 -2.306084 H -5.522782 -0.408465 -3.746989 NMA-30water-NPT-pos-1_04224 FINAL SINGLE POINT ENERGY -248.233595238931 Magnitude (Debye) : 3.76627 C -2.319598 -1.594726 -1.152503 H -1.781295 -1.071596 -0.396965 H -1.541395 -1.922612 -1.869060 H -2.869000 -2.388106 -0.627621 C -3.292050 -0.758210 -1.981889 O -3.011595 0.329885 -2.421966 N -4.537017 -1.292970 -2.143989 H -4.759658 -2.289565 -2.000174 C -5.605128 -0.463430 -2.673026 H -6.570558 -0.948479 -2.464055 H -5.474930 0.552538 -2.310708 H -5.537618 -0.408167 -3.759637 NMA-30water-NPT-pos-1_04225 FINAL SINGLE POINT ENERGY -248.233674169522 Magnitude (Debye) : 3.75313 C -2.323922 -1.591929 -1.156913 H -1.798859 -1.040652 -0.411822 H -1.553121 -1.927856 -1.883867 H -2.898168 -2.396375 -0.638613 C -3.296569 -0.760142 -1.980943 O -3.025997 0.331126 -2.424395 N -4.540592 -1.295858 -2.135467 H -4.765628 -2.299173 -2.018309 C -5.607132 -0.461330 -2.678291 H -6.572844 -0.931007 -2.474200 H -5.464095 0.548147 -2.313439 H -5.551327 -0.408383 -3.774333 NMA-30water-NPT-pos-1_04226 FINAL SINGLE POINT ENERGY -248.234367415213 Magnitude (Debye) : 3.76995 C -2.328874 -1.589870 -1.162146 H -1.815920 -1.003251 -0.422842 H -1.569829 -1.935545 -1.892566 H -2.920013 -2.401228 -0.656475 C -3.301986 -0.764009 -1.978825 O -3.039987 0.333589 -2.426971 N -4.543860 -1.299026 -2.126828 H -4.767319 -2.299238 -2.034737 C -5.608894 -0.459720 -2.684226 H -6.574003 -0.910313 -2.480062 H -5.457607 0.542364 -2.314419 H -5.562883 -0.409372 -3.788225 NMA-30water-NPT-pos-1_04227 FINAL SINGLE POINT ENERGY -248.235134408004 Magnitude (Debye) : 3.81109 C -2.334501 -1.588523 -1.167973 H -1.833401 -0.962794 -0.431848 H -1.590373 -1.945180 -1.895022 H -2.932553 -2.400659 -0.680630 C -3.308275 -0.769417 -1.975801 O -3.053573 0.337062 -2.429575 N -4.547002 -1.302295 -2.118240 H -4.765024 -2.291793 -2.048908 C -5.610194 -0.458638 -2.690938 H -6.576184 -0.888045 -2.480930 H -5.455249 0.536660 -2.313852 H -5.571449 -0.411345 -3.798892 NMA-30water-NPT-pos-1_04228 FINAL SINGLE POINT ENERGY -248.235021066052 Magnitude (Debye) : 3.86940 C -2.340767 -1.587619 -1.174097 H -1.852694 -0.923534 -0.441534 H -1.612375 -1.956543 -1.892434 H -2.935685 -2.394851 -0.708976 C -3.315390 -0.775786 -1.972234 O -3.066809 0.341220 -2.432059 N -4.550192 -1.305317 -2.109886 H -4.759835 -2.281738 -2.060213 C -5.610905 -0.458114 -2.698433 H -6.581184 -0.865798 -2.476493 H -5.456584 0.532343 -2.312085 H -5.576422 -0.414451 -3.804985 NMA-30water-NPT-pos-1_04229 FINAL SINGLE POINT ENERGY -248.233560620572 Magnitude (Debye) : 3.93818 C -2.347581 -1.586726 -1.180267 H -1.874791 -0.889493 -0.454201 H -1.632640 -1.969641 -1.887047 H -2.931238 -2.386180 -0.738111 C -3.323274 -0.782447 -1.968540 O -3.079771 0.345686 -2.434270 N -4.553602 -1.307673 -2.101932 H -4.753302 -2.275469 -2.068207 C -5.611039 -0.458163 -2.706568 H -6.589588 -0.844713 -2.467019 H -5.461050 0.530159 -2.309691 H -5.577469 -0.418783 -3.806524 NMA-30water-NPT-pos-1_04230 FINAL SINGLE POINT ENERGY -248.231210823410 Magnitude (Debye) : 4.01096 C -2.354792 -1.585352 -1.186364 H -1.899773 -0.863609 -0.470964 H -1.647930 -1.984444 -1.881450 H -2.922673 -2.378843 -0.763762 C -3.331853 -0.788737 -1.965132 O -3.092526 0.350096 -2.436064 N -4.557410 -1.309053 -2.094508 H -4.746762 -2.278051 -2.072755 C -5.610749 -0.458788 -2.715023 H -6.600342 -0.825317 -2.453452 H -5.468006 0.530086 -2.307510 H -5.574523 -0.424382 -3.804897 NMA-30water-NPT-pos-1_04231 FINAL SINGLE POINT ENERGY -248.228864384698 Magnitude (Debye) : 4.07967 C -2.362182 -1.583094 -1.192440 H -1.926670 -0.847215 -0.491432 H -1.655993 -2.000476 -1.877576 H -2.914077 -2.377631 -0.781686 C -3.341027 -0.794074 -1.962376 O -3.105110 0.354138 -2.437313 N -4.561811 -1.309459 -2.087688 H -4.740711 -2.290190 -2.073988 C -5.610266 -0.459966 -2.723324 H -6.611107 -0.807696 -2.437344 H -5.476741 0.531419 -2.306572 H -5.567742 -0.431259 -3.802538 NMA-30water-NPT-pos-1_04232 FINAL SINGLE POINT ENERGY -248.226969499113 Magnitude (Debye) : 4.13449 C -2.369544 -1.579872 -1.198679 H -1.953537 -0.839801 -0.513678 H -1.656390 -2.016473 -1.875918 H -2.908386 -2.385600 -0.789043 C -3.350670 -0.797999 -1.960562 O -3.117522 0.357577 -2.437909 N -4.566994 -1.309228 -2.081506 H -4.734809 -2.307763 -2.072153 C -5.609819 -0.461653 -2.730928 H -6.619153 -0.791836 -2.420616 H -5.486444 0.533122 -2.307944 H -5.557475 -0.439418 -3.802196 NMA-30water-NPT-pos-1_04233 FINAL SINGLE POINT ENERGY -248.225486530673 Magnitude (Debye) : 4.16646 C -2.376789 -1.576091 -1.205299 H -1.977704 -0.839069 -0.534455 H -1.650566 -2.030432 -1.875498 H -2.905893 -2.401926 -0.785542 C -3.360639 -0.800203 -1.959884 O -3.129724 0.360259 -2.437772 N -4.573102 -1.308842 -2.075963 H -4.728493 -2.324433 -2.067505 C -5.609568 -0.463787 -2.737364 H -6.622311 -0.777896 -2.405234 H -5.496202 0.534268 -2.312528 H -5.544240 -0.448885 -3.805879 NMA-30water-NPT-pos-1_04234 FINAL SINGLE POINT ENERGY -248.224469313725 Magnitude (Debye) : 4.17041 C -2.383966 -1.572555 -1.212464 H -1.996288 -0.841535 -0.549861 H -1.641132 -2.040093 -1.874597 H -2.904519 -2.422023 -0.773363 C -3.370795 -0.800522 -1.960444 O -3.141661 0.362109 -2.436862 N -4.580198 -1.308710 -2.071040 H -4.721552 -2.334728 -2.060307 C -5.609582 -0.466312 -2.742363 H -6.619637 -0.766332 -2.392894 H -5.505039 0.534400 -2.320898 H -5.528747 -0.459714 -3.813888 NMA-30water-NPT-pos-1_04235 FINAL SINGLE POINT ENERGY -248.224536477812 Magnitude (Debye) : 4.14624 C -2.391161 -1.570120 -1.220207 H -2.007042 -0.843913 -0.556657 H -1.630872 -2.043559 -1.871656 H -2.901463 -2.439861 -0.755982 C -3.381022 -0.798937 -1.962255 O -3.153284 0.363122 -2.435191 N -4.588271 -1.309047 -2.066710 H -4.714327 -2.335799 -2.050861 C -5.609842 -0.469189 -2.745926 H -6.611723 -0.757887 -2.384783 H -5.511998 0.533691 -2.333217 H -5.511932 -0.471954 -3.824585 NMA-30water-NPT-pos-1_04236 FINAL SINGLE POINT ENERGY -248.226090960889 Magnitude (Debye) : 4.09868 C -2.398388 -1.569340 -1.228364 H -2.009289 -0.844835 -0.553842 H -1.621955 -2.039745 -1.865909 H -2.894651 -2.450333 -0.736951 C -3.391242 -0.795560 -1.965246 O -3.164561 0.363360 -2.432824 N -4.597251 -1.309841 -2.062944 H -4.707676 -2.328003 -2.039499 C -5.610265 -0.472404 -2.748290 H -6.600680 -0.753488 -2.381451 H -5.516260 0.532875 -2.349254 H -5.494929 -0.485608 -3.835093 NMA-30water-NPT-pos-1_04237 FINAL SINGLE POINT ENERGY -248.228491367815 Magnitude (Debye) : 4.03615 C -2.405556 -1.570291 -1.236559 H -2.004280 -0.845534 -0.543336 H -1.615495 -2.028588 -1.857634 H -2.883325 -2.450497 -0.719139 C -3.401413 -0.790633 -1.969267 O -3.175483 0.362952 -2.429875 N -4.607026 -1.310857 -2.059716 H -4.702809 -2.314826 -2.026543 C -5.610738 -0.475962 -2.749828 H -6.589756 -0.754059 -2.382811 H -5.517273 0.532954 -2.368482 H -5.478961 -0.500611 -3.842469 NMA-30water-NPT-pos-1_04238 FINAL SINGLE POINT ENERGY -248.230757846068 Magnitude (Debye) : 3.96861 C -2.412514 -1.572637 -1.244296 H -1.994644 -0.848828 -0.529108 H -1.611393 -2.011026 -1.848138 H -2.868076 -2.439946 -0.704365 C -3.411527 -0.784522 -1.974096 O -3.186060 0.362092 -2.426501 N -4.617451 -1.311696 -2.056998 H -4.701040 -2.302071 -2.012238 C -5.611172 -0.479862 -2.750929 H -6.582514 -0.760252 -2.388351 H -5.514863 0.534765 -2.390228 H -5.465166 -0.516840 -3.844711 NMA-30water-NPT-pos-1_04239 FINAL SINGLE POINT ENERGY -248.232481769329 Magnitude (Debye) : 3.90489 C -2.419103 -1.575772 -1.251117 H -1.983392 -0.857386 -0.515529 H -1.608470 -1.988788 -1.839519 H -2.850683 -2.420809 -0.693173 C -3.421584 -0.777708 -1.979442 O -3.196292 0.361038 -2.422880 N -4.628345 -1.311938 -2.054751 H -4.703451 -2.295711 -1.996721 C -5.611554 -0.484092 -2.751885 H -6.581642 -0.772125 -2.397505 H -5.509289 0.538546 -2.413805 H -5.454414 -0.534151 -3.841320 NMA-30water-NPT-pos-1_04240 FINAL SINGLE POINT ENERGY -248.233459886704 Magnitude (Debye) : 3.85009 C -2.425180 -1.578968 -1.256735 H -1.973098 -0.872542 -0.506063 H -1.604949 -1.964006 -1.834185 H -2.833855 -2.397503 -0.684737 C -3.431583 -0.770772 -1.984957 O -3.206153 0.360101 -2.419193 N -4.639499 -1.311370 -2.052902 H -4.710600 -2.298712 -1.980166 C -5.612005 -0.488618 -2.752827 H -6.587880 -0.788877 -2.410004 H -5.501245 0.543714 -2.438573 H -5.447180 -0.552422 -3.833431 NMA-30water-NPT-pos-1_04241 FINAL SINGLE POINT ENERGY -248.233295048860 Magnitude (Debye) : 3.80534 C -2.430598 -1.581502 -1.261111 H -1.965440 -0.893892 -0.502623 H -1.599336 -1.938706 -1.834168 H -2.820742 -2.375985 -0.677126 C -3.441505 -0.764345 -1.990254 O -3.215583 0.359627 -2.415607 N -4.650686 -1.310121 -2.051325 H -4.722423 -2.309088 -1.963002 C -5.612779 -0.493394 -2.753729 H -6.599753 -0.808843 -2.425942 H -5.491770 0.548993 -2.463924 H -5.443506 -0.571584 -3.823571 NMA-30water-NPT-pos-1_04242 FINAL SINGLE POINT ENERGY -248.232179532781 Magnitude (Debye) : 3.77086 C -2.435199 -1.582838 -1.264433 H -1.961017 -0.919365 -0.505338 H -1.591387 -1.914397 -1.840449 H -2.814080 -2.362078 -0.668290 C -3.451311 -0.759049 -1.994943 O -3.224503 0.359954 -2.412273 N -4.661670 -1.308579 -2.049847 H -4.738387 -2.321243 -1.945983 C -5.614216 -0.498375 -2.754483 H -6.614284 -0.829795 -2.445507 H -5.482102 0.552833 -2.489232 H -5.443073 -0.591622 -3.815014 NMA-30water-NPT-pos-1_04243 FINAL SINGLE POINT ENERGY -248.230928935562 Magnitude (Debye) : 3.74911 C -2.438878 -1.582803 -1.267004 H -1.959329 -0.945558 -0.512594 H -1.582543 -1.891980 -1.852665 H -2.815106 -2.359182 -0.657716 C -3.460949 -0.755409 -1.998673 O -3.232830 0.361362 -2.409306 N -4.672229 -1.307169 -2.048278 H -4.757728 -2.329130 -1.929972 C -5.616649 -0.503525 -2.755019 H -6.628213 -0.849436 -2.468601 H -5.473502 0.553904 -2.513827 H -5.445365 -0.612515 -3.810759 NMA-30water-NPT-pos-1_04244 FINAL SINGLE POINT ENERGY -248.230061247976 Magnitude (Debye) : 3.74502 C -2.441659 -1.581658 -1.269104 H -1.958968 -0.968334 -0.521352 H -1.575478 -1.871945 -1.869387 H -2.823003 -2.366873 -0.647493 C -3.470350 -0.753767 -2.001171 O -3.240511 0.364016 -2.406785 N -4.682181 -1.306187 -2.046457 H -4.779644 -2.328682 -1.915644 C -5.620334 -0.508831 -2.755416 H -6.639049 -0.865848 -2.494612 H -5.467102 0.551498 -2.537016 H -5.449881 -0.634122 -3.812397 NMA-30water-NPT-pos-1_04245 FINAL SINGLE POINT ENERGY -248.229692844523 Magnitude (Debye) : 3.76394 C -2.443712 -1.579948 -1.270933 H -1.958132 -0.983754 -0.527994 H -1.573115 -1.854622 -1.888727 H -2.835367 -2.381653 -0.641627 C -3.479433 -0.754224 -2.002280 O -3.247543 0.367927 -2.404743 N -4.691411 -1.305732 -2.044282 H -4.803430 -2.318867 -1.903253 C -5.625414 -0.514314 -2.755955 H -6.645696 -0.877791 -2.522397 H -5.463800 0.545718 -2.558156 H -5.456264 -0.656066 -3.819494 NMA-30water-NPT-pos-1_04246 FINAL SINGLE POINT ENERGY -248.229753694286 Magnitude (Debye) : 3.80955 C -2.445277 -1.578231 -1.272599 H -1.955518 -0.989300 -0.529736 H -1.577689 -1.840314 -1.908907 H -2.849261 -2.398972 -0.644229 C -3.488107 -0.756621 -2.001967 O -3.253990 0.372940 -2.403166 N -4.699885 -1.305694 -2.041735 H -4.828622 -2.301889 -1.892513 C -5.631914 -0.520024 -2.757075 H -6.648684 -0.884857 -2.550395 H -5.464215 0.537459 -2.576730 H -5.464292 -0.677710 -3.829895 NMA-30water-NPT-pos-1_04247 FINAL SINGLE POINT ENERGY -248.230081744993 Magnitude (Debye) : 3.88275 C -2.446565 -1.576856 -1.274090 H -1.951172 -0.984846 -0.525996 H -1.590205 -1.829305 -1.928625 H -2.862075 -2.414885 -0.658062 C -3.496276 -0.760570 -2.000313 O -3.259971 0.378756 -2.401999 N -4.707640 -1.305778 -2.038876 H -4.855082 -2.282726 -1.882593 C -5.639749 -0.526018 -2.759268 H -6.650071 -0.887458 -2.576816 H -5.468672 0.528183 -2.592403 H -5.473752 -0.698257 -3.840705 NMA-30water-NPT-pos-1_04248 FINAL SINGLE POINT ENERGY -248.230435136034 Magnitude (Debye) : 3.98084 C -2.447706 -1.575886 -1.275282 H -1.946632 -0.972688 -0.518666 H -1.610242 -1.821823 -1.947249 H -2.871983 -2.426913 -0.683938 C -3.503834 -0.765519 -1.997477 O -3.265631 0.384984 -2.401147 N -4.714758 -1.305606 -2.035814 H -4.882934 -2.267593 -1.872326 C -5.648726 -0.532331 -2.762953 H -6.652944 -0.886672 -2.599853 H -5.477230 0.519519 -2.605047 H -5.484327 -0.716924 -3.849323 NMA-30water-NPT-pos-1_04249 FINAL SINGLE POINT ENERGY -248.230845825579 Magnitude (Debye) : 4.09543 C -2.448765 -1.575127 -1.276004 H -1.944180 -0.956576 -0.511060 H -1.636039 -1.817996 -1.964884 H -2.878145 -2.434383 -0.720669 C -3.510666 -0.770835 -1.993658 O -3.271102 0.391193 -2.400478 N -4.721341 -1.304900 -2.032656 H -4.912167 -2.261078 -1.860689 C -5.658580 -0.538948 -2.768377 H -6.660471 -0.883875 -2.617922 H -5.489733 0.512763 -2.614736 H -5.495538 -0.733097 -3.854142 NMA-30water-NPT-pos-1_04250 FINAL SINGLE POINT ENERGY -248.231099253432 Magnitude (Debye) : 4.21236 C -2.449778 -1.574225 -1.276154 H -1.945854 -0.940457 -0.506443 H -1.664847 -1.817794 -1.982296 H -2.880804 -2.438546 -0.765302 C -3.516658 -0.775889 -1.989062 O -3.276479 0.396973 -2.399843 N -4.727530 -1.303669 -2.029455 H -4.942055 -2.263432 -1.847375 C -5.669061 -0.545802 -2.775566 H -6.674642 -0.880266 -2.629885 H -5.505902 0.508463 -2.621733 H -5.506789 -0.746456 -3.854886 NMA-30water-NPT-pos-1_04251 FINAL SINGLE POINT ENERGY -248.230682810857 Magnitude (Debye) : 4.31351 C -2.450760 -1.572755 -1.275764 H -1.952766 -0.927563 -0.506993 H -1.693556 -1.820920 -2.000576 H -2.881217 -2.442384 -0.813632 C -3.521726 -0.780109 -1.983882 O -3.281818 0.401968 -2.399093 N -4.733503 -1.302206 -2.026197 H -4.970915 -2.270557 -1.832952 C -5.680018 -0.552787 -2.784318 H -6.695267 -0.876487 -2.635216 H -5.525391 0.506255 -2.626454 H -5.517448 -0.757035 -3.852667 NMA-30water-NPT-pos-1_04252 FINAL SINGLE POINT ENERGY -248.229655792021 Magnitude (Debye) : 4.38341 C -2.451715 -1.570350 -1.275037 H -1.964815 -0.919882 -0.513300 H -1.719508 -1.826677 -2.020549 H -2.881224 -2.449747 -0.861107 C -3.525846 -0.783029 -1.978295 O -3.287147 0.405897 -2.398096 N -4.739453 -1.300892 -2.022843 H -4.996572 -2.276683 -1.818453 C -5.691441 -0.559778 -2.794231 H -6.719899 -0.872617 -2.634058 H -5.547794 0.505032 -2.629437 H -5.526947 -0.765224 -3.849773 NMA-30water-NPT-pos-1_04253 FINAL SINGLE POINT ENERGY -248.228710461427 Magnitude (Debye) : 4.41378 C -2.452667 -1.566881 -1.274312 H -1.980645 -0.917899 -0.524192 H -1.741155 -1.833879 -2.042141 H -2.882352 -2.463574 -0.904022 C -3.529074 -0.784301 -1.972464 O -3.292478 0.408561 -2.396753 N -4.745539 -1.300007 -2.019375 H -5.017083 -2.277154 -1.804826 C -5.703418 -0.566643 -2.804776 H -6.744766 -0.868482 -2.627167 H -5.572605 0.503369 -2.631304 H -5.534890 -0.771675 -3.849117 NMA-30water-NPT-pos-1_04254 FINAL SINGLE POINT ENERGY -248.228157859432 Magnitude (Debye) : 4.40389 C -2.453738 -1.562622 -1.274031 H -1.997774 -0.920516 -0.536780 H -1.758228 -1.840909 -2.064131 H -2.884863 -2.483967 -0.940371 C -3.531558 -0.783709 -1.966537 O -3.297822 0.409841 -2.395001 N -4.751860 -1.299625 -2.015829 H -5.031275 -2.269880 -1.792567 C -5.716061 -0.573269 -2.815408 H -6.766098 -0.864040 -2.615770 H -5.599178 0.500007 -2.632713 H -5.541172 -0.777097 -3.853276 NMA-30water-NPT-pos-1_04255 FINAL SINGLE POINT ENERGY -248.227829489307 Magnitude (Debye) : 4.35854 C -2.455177 -1.558242 -1.274685 H -2.012986 -0.925354 -0.546920 H -1.771352 -1.845970 -2.084488 H -2.887601 -2.507771 -0.969722 C -3.533534 -0.781174 -1.960655 O -3.303202 0.409694 -2.392822 N -4.758451 -1.299598 -2.012313 H -5.039008 -2.255757 -1.781549 C -5.729432 -0.579595 -2.825697 H -6.781203 -0.859627 -2.601358 H -5.626724 0.494258 -2.634312 H -5.546105 -0.782006 -3.863380 NMA-30water-NPT-pos-1_04256 FINAL SINGLE POINT ENERGY -248.227743866050 Magnitude (Debye) : 4.28640 C -2.457279 -1.554571 -1.276730 H -2.023186 -0.929742 -0.550419 H -1.781421 -1.847412 -2.101077 H -2.888761 -2.530094 -0.992429 C -3.535309 -0.776741 -1.954942 O -3.308655 0.408156 -2.390237 N -4.765286 -1.299577 -2.008999 H -5.041215 -2.238509 -1.770987 C -5.743503 -0.585627 -2.835411 H -6.789053 -0.856029 -2.585459 H -5.654354 0.486214 -2.636684 H -5.550466 -0.786572 -3.878478 NMA-30water-NPT-pos-1_04257 FINAL SINGLE POINT ENERGY -248.228361742624 Magnitude (Debye) : 4.19917 C -2.460250 -1.552259 -1.280417 H -2.026588 -0.932315 -0.544952 H -1.789065 -1.844010 -2.112343 H -2.886828 -2.546371 -1.008957 C -3.537211 -0.770580 -1.949494 O -3.314211 0.405340 -2.387301 N -4.772276 -1.299072 -2.006099 H -5.039613 -2.223765 -1.759614 C -5.758117 -0.591432 -2.844501 H -6.790432 -0.854419 -2.569401 H -5.681126 0.476738 -2.640283 H -5.555373 -0.790672 -3.895845 NMA-30water-NPT-pos-1_04258 FINAL SINGLE POINT ENERGY -248.229959397847 Magnitude (Debye) : 4.10918 C -2.464097 -1.551548 -1.285659 H -2.023541 -0.934131 -0.531471 H -1.794367 -1.835132 -2.117739 H -2.881107 -2.553715 -1.019618 C -3.539553 -0.762978 -1.944353 O -3.319869 0.401445 -2.384084 N -4.779299 -1.297615 -2.003805 H -5.035982 -2.216858 -1.746208 C -5.772972 -0.597111 -2.853019 H -6.787711 -0.856205 -2.554118 H -5.706132 0.467217 -2.645402 H -5.562013 -0.794092 -3.912049 NMA-30water-NPT-pos-1_04259 FINAL SINGLE POINT ENERGY -248.232122882778 Magnitude (Debye) : 4.02493 C -2.468641 -1.552257 -1.292045 H -2.016220 -0.938137 -0.513775 H -1.796794 -1.820775 -2.117857 H -2.871865 -2.551479 -1.024556 C -3.542599 -0.754340 -1.939498 O -3.325587 0.396762 -2.380670 N -4.786246 -1.294972 -2.002216 H -5.031245 -2.219813 -1.730441 C -5.787666 -0.602751 -2.861011 H -6.784239 -0.862791 -2.540094 H -5.728605 0.459138 -2.652176 H -5.571358 -0.796749 -3.924127 NMA-30water-NPT-pos-1_04260 FINAL SINGLE POINT ENERGY -248.233985932265 Magnitude (Debye) : 3.94864 C -2.473605 -1.553924 -1.299015 H -2.007529 -0.947505 -0.496658 H -1.795357 -1.801496 -2.114275 H -2.860268 -2.541354 -1.023785 C -3.546563 -0.745183 -1.934843 O -3.331278 0.391668 -2.377160 N -4.793063 -1.291257 -2.001300 H -5.025128 -2.229899 -1.713409 C -5.801797 -0.608403 -2.868445 H -6.783332 -0.875257 -2.527503 H -5.748051 0.453566 -2.660627 H -5.583956 -0.798838 -3.930419 NMA-30water-NPT-pos-1_04261 FINAL SINGLE POINT ENERGY -248.235136151236 Magnitude (Debye) : 3.87897 C -2.478694 -1.555952 -1.306030 H -2.000068 -0.964253 -0.484155 H -1.788970 -1.778252 -2.109095 H -2.848168 -2.527112 -1.017251 C -3.551608 -0.736116 -1.930249 O -3.336829 0.386614 -2.373677 N -4.799725 -1.286822 -2.000923 H -5.016770 -2.241297 -1.697239 C -5.815074 -0.614067 -2.875158 H -6.787063 -0.893997 -2.516547 H -5.764337 0.450754 -2.670697 H -5.599838 -0.800890 -3.930965 NMA-30water-NPT-pos-1_04262 FINAL SINGLE POINT ENERGY -248.235834234366 Magnitude (Debye) : 3.81565 C -2.483641 -1.557762 -1.312710 H -1.995572 -0.988661 -0.478606 H -1.777026 -1.752177 -2.104218 H -2.837683 -2.513747 -1.004992 C -3.557855 -0.727786 -1.925553 O -3.342113 0.382087 -2.370363 N -4.806196 -1.282051 -2.000926 H -5.005592 -2.248152 -1.684153 C -5.827402 -0.619706 -2.880842 H -6.795483 -0.918478 -2.507774 H -5.777718 0.450042 -2.682269 H -5.618524 -0.803743 -3.927486 NMA-30water-NPT-pos-1_04263 FINAL SINGLE POINT ENERGY -248.236547858401 Magnitude (Debye) : 3.76194 C -2.488235 -1.558953 -1.318883 H -1.994691 -1.019257 -0.480306 H -1.759988 -1.724411 -2.100649 H -2.830532 -2.505812 -0.987521 C -3.565377 -0.720803 -1.920594 O -3.347013 0.378558 -2.367365 N -4.812425 -1.277211 -2.001183 H -4.991750 -2.246716 -1.675711 C -5.838878 -0.625280 -2.885094 H -6.806789 -0.947258 -2.502111 H -5.788777 0.450117 -2.695143 H -5.639139 -0.808428 -3.922943 NMA-30water-NPT-pos-1_04264 FINAL SINGLE POINT ENERGY -248.237227635170 Magnitude (Debye) : 3.72447 C -2.492371 -1.559458 -1.324573 H -1.996948 -1.053065 -0.487459 H -1.739653 -1.696077 -2.098237 H -2.827358 -2.505467 -0.966381 C -3.574206 -0.715652 -1.915267 O -3.351448 0.376418 -2.364823 N -4.818366 -1.272404 -2.001640 H -4.976178 -2.236245 -1.672438 C -5.849722 -0.630771 -2.887533 H -6.818304 -0.978315 -2.500570 H -5.798328 0.449488 -2.709025 H -5.660653 -0.815959 -3.920545 NMA-30water-NPT-pos-1_04265 FINAL SINGLE POINT ENERGY -248.237198452078 Magnitude (Debye) : 3.71195 C -2.496086 -1.559579 -1.329928 H -2.000871 -1.086087 -0.496450 H -1.718834 -1.668324 -2.096022 H -2.827538 -2.511638 -0.944418 C -3.584311 -0.712602 -1.909553 O -3.355390 0.375916 -2.362839 N -4.824004 -1.267552 -2.002325 H -4.960427 -2.219167 -1.673724 C -5.860178 -0.636210 -2.887955 H -6.827596 -1.009494 -2.503831 H -5.807287 0.446965 -2.723523 H -5.682169 -0.827045 -3.922399 NMA-30water-NPT-pos-1_04266 FINAL SINGLE POINT ENERGY -248.236046415498 Magnitude (Debye) : 3.73365 C -2.499524 -1.559832 -1.335122 H -2.004474 -1.114117 -0.502707 H -1.700628 -1.642337 -2.092899 H -2.829642 -2.521025 -0.925324 C -3.595574 -0.711653 -1.903542 O -3.358860 0.377118 -2.361453 N -4.829355 -1.262426 -2.003331 H -4.946377 -2.200649 -1.677942 C -5.870415 -0.641684 -2.886434 H -6.833231 -1.038924 -2.511943 H -5.816547 0.441991 -2.738169 H -5.703082 -0.841851 -3.928419 NMA-30water-NPT-pos-1_04267 FINAL SINGLE POINT ENERGY -248.234375355962 Magnitude (Debye) : 3.79663 C -2.502848 -1.560693 -1.340238 H -2.006204 -1.133860 -0.502401 H -1.687640 -1.619245 -2.088185 H -2.832115 -2.529935 -0.912707 C -3.607762 -0.712532 -1.897412 O -3.361909 0.379908 -2.360619 N -4.834457 -1.256744 -2.004763 H -4.935823 -2.187050 -1.682979 C -5.880472 -0.647325 -2.883300 H -6.835076 -1.065296 -2.524193 H -5.826861 0.434764 -2.752446 H -5.723025 -0.859919 -3.936312 NMA-30water-NPT-pos-1_04268 FINAL SINGLE POINT ENERGY -248.233058082699 Magnitude (Debye) : 3.90137 C -2.506142 -1.562404 -1.345151 H -2.005991 -1.143907 -0.494311 H -1.681447 -1.599991 -2.081899 H -2.833753 -2.535662 -0.909259 C -3.620519 -0.714745 -1.891401 O -3.364602 0.384019 -2.360212 N -4.839382 -1.250370 -2.006662 H -4.930033 -2.182991 -1.687267 C -5.890251 -0.653275 -2.879042 H -6.834291 -1.088016 -2.539152 H -5.838788 0.426138 -2.765836 H -5.741667 -0.880319 -3.942635 NMA-30water-NPT-pos-1_04269 FINAL SINGLE POINT ENERGY -248.231945110533 Magnitude (Debye) : 4.03851 C -2.509382 -1.564918 -1.349509 H -2.005530 -1.144908 -0.480444 H -1.682344 -1.585220 -2.074809 H -2.833912 -2.537113 -0.916307 C -3.633387 -0.717662 -1.885769 O -3.367004 0.389096 -2.360048 N -4.844238 -1.243501 -2.008935 H -4.929504 -2.188573 -1.690731 C -5.899560 -0.659639 -2.874163 H -6.833061 -1.107192 -2.554859 H -5.852681 0.417334 -2.777870 H -5.758553 -0.901918 -3.944187 NMA-30water-NPT-pos-1_04270 FINAL SINGLE POINT ENERGY -248.230352461683 Magnitude (Debye) : 4.19005 C -2.512504 -1.567938 -1.352851 H -2.007492 -1.138908 -0.464868 H -1.689342 -1.575201 -2.068336 H -2.832573 -2.534994 -0.933682 C -3.645852 -0.720619 -1.880762 O -3.369176 0.394751 -2.359922 N -4.849164 -1.236656 -2.011373 H -4.934053 -2.199407 -1.694701 C -5.908172 -0.666456 -2.869081 H -6.834016 -1.123437 -2.569142 H -5.868707 0.409520 -2.788176 H -5.773070 -0.923643 -3.939031 NMA-30water-NPT-pos-1_04271 FINAL SINGLE POINT ENERGY -248.228375312096 Magnitude (Debye) : 4.33463 C -2.515478 -1.571006 -1.354776 H -2.014390 -1.128462 -0.451886 H -1.700426 -1.569812 -2.064343 H -2.830343 -2.531755 -0.959822 C -3.657393 -0.722997 -1.876591 O -3.371176 0.400611 -2.359634 N -4.854309 -1.230468 -2.013729 H -4.943095 -2.209389 -1.700881 C -5.915917 -0.673684 -2.864063 H -6.839360 -1.137453 -2.580014 H -5.886881 0.403386 -2.796508 H -5.784502 -0.944683 -3.926975 NMA-30water-NPT-pos-1_04272 FINAL SINGLE POINT ENERGY -248.226931872406 Magnitude (Debye) : 4.45282 C -2.518342 -1.573587 -1.355061 H -2.027833 -1.116013 -0.444724 H -1.713123 -1.568561 -2.064712 H -2.828355 -2.531168 -0.992129 C -3.667546 -0.724280 -1.873430 O -3.373066 0.406348 -2.359018 N -4.859811 -1.225466 -2.015797 H -4.955874 -2.213566 -1.710372 C -5.922772 -0.681216 -2.859207 H -6.849992 -1.149553 -2.586046 H -5.907092 0.398895 -2.802745 H -5.792159 -0.964619 -3.909611 NMA-30water-NPT-pos-1_04273 FINAL SINGLE POINT ENERGY -248.226870082324 Magnitude (Debye) : 4.53073 C -2.521196 -1.575200 -1.353709 H -2.048229 -1.103552 -0.444926 H -1.725323 -1.570675 -2.070737 H -2.827908 -2.537172 -1.027678 C -3.675965 -0.724094 -1.871417 O -3.374918 0.411695 -2.357953 N -4.865785 -1.221961 -2.017444 H -4.971610 -2.209649 -1.723249 C -5.928914 -0.688907 -2.854466 H -6.865078 -1.159414 -2.586565 H -5.929109 0.395309 -2.806897 H -5.795518 -0.983445 -3.889981 NMA-30water-NPT-pos-1_04274 FINAL SINGLE POINT ENERGY -248.228208568506 Magnitude (Debye) : 4.56213 C -2.524188 -1.575585 -1.350952 H -2.074745 -1.092396 -0.452115 H -1.736052 -1.575211 -2.082500 H -2.829869 -2.551947 -1.064096 C -3.682465 -0.722224 -1.870663 O -3.376820 0.416452 -2.356373 N -4.872297 -1.220002 -2.018617 H -4.989600 -2.198478 -1.738532 C -5.934691 -0.696594 -2.849720 H -6.882389 -1.166236 -2.581636 H -5.952567 0.391492 -2.809088 H -5.794387 -1.001460 -3.871830 NMA-30water-NPT-pos-1_04275 FINAL SINGLE POINT ENERGY -248.229769230338 Magnitude (Debye) : 4.54955 C -2.527518 -1.574849 -1.347232 H -2.105376 -1.082988 -0.463927 H -1.745728 -1.581153 -2.098596 H -2.834148 -2.574263 -1.100034 C -3.687028 -0.718622 -1.871247 O -3.378861 0.420489 -2.354254 N -4.879331 -1.219375 -2.019320 H -5.009293 -2.183877 -1.754366 C -5.940526 -0.704122 -2.844866 H -6.899131 -1.169186 -2.571882 H -5.976942 0.386332 -2.809551 H -5.789031 -1.018968 -3.858416 NMA-30water-NPT-pos-1_04276 FINAL SINGLE POINT ENERGY -248.230267458084 Magnitude (Debye) : 4.50320 C -2.531430 -1.573447 -1.343178 H -2.137179 -1.074803 -0.476217 H -1.755729 -1.587449 -2.116445 H -2.839766 -2.599606 -1.134845 C -3.689791 -0.713404 -1.873203 O -3.381105 0.423751 -2.351604 N -4.886759 -1.219663 -2.019584 H -5.030277 -2.171694 -1.768410 C -5.946784 -0.711365 -2.839912 H -6.912812 -1.167845 -2.558253 H -6.001544 0.379141 -2.808604 H -5.780277 -1.035902 -3.851284 NMA-30water-NPT-pos-1_04277 FINAL SINGLE POINT ENERGY -248.229744982927 Magnitude (Debye) : 4.43703 C -2.536171 -1.571996 -1.339521 H -2.166845 -1.066631 -0.483936 H -1.767565 -1.593042 -2.133029 H -2.845450 -2.622089 -1.167907 C -3.691001 -0.706843 -1.876505 O -3.383577 0.426259 -2.348453 N -4.894350 -1.220401 -2.019418 H -5.052073 -2.167504 -1.778549 C -5.953683 -0.718249 -2.835017 H -6.921868 -1.162465 -2.541807 H -6.025550 0.369908 -2.806619 H -5.769527 -1.051603 -3.849703 NMA-30water-NPT-pos-1_04278 FINAL SINGLE POINT ENERGY -248.229219406691 Magnitude (Debye) : 4.36287 C -2.541919 -1.571017 -1.336905 H -2.191660 -1.057480 -0.482986 H -1.782142 -1.596921 -2.145680 H -2.850249 -2.636611 -1.198237 C -3.690985 -0.699351 -1.881055 O -3.386256 0.428119 -2.344854 N -4.901832 -1.221311 -2.018757 H -5.073712 -2.173483 -1.783706 C -5.961255 -0.724746 -2.830446 H -6.926000 -1.154031 -2.523521 H -6.048080 0.359360 -2.803983 H -5.758623 -1.064960 -3.851178 NMA-30water-NPT-pos-1_04279 FINAL SINGLE POINT ENERGY -248.229058293400 Magnitude (Debye) : 4.28690 C -2.548727 -1.570730 -1.335671 H -2.210417 -1.047760 -0.472314 H -1.799335 -1.598189 -2.152674 H -2.853875 -2.640207 -1.224520 C -3.690107 -0.691453 -1.886677 O -3.389078 0.429520 -2.340885 N -4.908947 -1.222413 -2.017463 H -5.093453 -2.186962 -1.784141 C -5.969357 -0.730852 -2.826484 H -6.926221 -1.144151 -2.504144 H -6.068268 0.348788 -2.801056 H -5.749555 -1.074806 -3.852651 NMA-30water-NPT-pos-1_04280 FINAL SINGLE POINT ENERGY -248.228799199093 Magnitude (Debye) : 4.21158 C -2.556520 -1.570976 -1.335763 H -2.223583 -1.039664 -0.454532 H -1.817888 -1.596144 -2.153550 H -2.856790 -2.632622 -1.245336 C -3.688741 -0.683754 -1.893123 O -3.391953 0.430725 -2.336655 N -4.915479 -1.223917 -2.015367 H -5.109088 -2.202188 -1.780956 C -5.977726 -0.736549 -2.823349 H -6.924601 -1.134792 -2.484145 H -6.085334 0.339693 -2.798135 H -5.744142 -1.080334 -3.851647 NMA-30water-NPT-pos-1_04281 FINAL SINGLE POINT ENERGY -248.228353100754 Magnitude (Debye) : 4.13895 C -2.565154 -1.571286 -1.336834 H -2.232644 -1.036277 -0.434469 H -1.835573 -1.590351 -2.149141 H -2.860183 -2.616433 -1.259404 C -3.687258 -0.676883 -1.900100 O -3.394783 0.432043 -2.332297 N -4.921258 -1.226027 -2.012346 H -5.118636 -2.213423 -1.775354 C -5.986069 -0.741784 -2.821137 H -6.923630 -1.127866 -2.463810 H -6.098642 0.333304 -2.795429 H -5.743755 -1.081370 -3.846991 NMA-30water-NPT-pos-1_04282 FINAL SINGLE POINT ENERGY -248.228221481549 Magnitude (Debye) : 4.07234 C -2.574481 -1.571033 -1.338436 H -2.239299 -1.040239 -0.417017 H -1.849600 -1.580694 -2.141292 H -2.865814 -2.596725 -1.265798 C -3.686011 -0.671434 -1.907308 O -3.397490 0.433792 -2.327967 N -4.926156 -1.228800 -2.008367 H -5.120878 -2.217086 -1.768157 C -5.994177 -0.746467 -2.819790 H -6.925327 -1.124757 -2.443493 H -6.107758 0.330166 -2.793047 H -5.749163 -1.078459 -3.839090 NMA-30water-NPT-pos-1_04283 FINAL SINGLE POINT ENERGY -248.229162919377 Magnitude (Debye) : 4.01682 C -2.584365 -1.569598 -1.340180 H -2.244946 -1.052889 -0.405661 H -1.857332 -1.567425 -2.132167 H -2.875632 -2.579884 -1.264116 C -3.685330 -0.667892 -1.914476 O -3.400036 0.436256 -2.323824 N -4.930100 -1.232106 -2.003506 H -5.115595 -2.212615 -1.759618 C -6.002004 -0.750485 -2.819088 H -6.930438 -1.125940 -2.423926 H -6.112488 0.329954 -2.790992 H -5.760457 -1.072824 -3.829866 NMA-30water-NPT-pos-1_04284 FINAL SINGLE POINT ENERGY -248.231489935667 Magnitude (Debye) : 3.97875 C -2.594684 -1.566593 -1.341850 H -2.250458 -1.073986 -0.401823 H -1.857176 -1.551200 -2.123319 H -2.891028 -2.571146 -1.254636 C -3.685493 -0.666560 -1.921398 O -3.402423 0.439625 -2.320003 N -4.933058 -1.235619 -1.997943 H -5.103552 -2.202565 -1.749384 C -6.009661 -0.753736 -2.818662 H -6.938204 -1.130908 -2.406323 H -6.112904 0.331621 -2.789167 H -5.777107 -1.066145 -3.822301 NMA-30water-NPT-pos-1_04285 FINAL SINGLE POINT ENERGY -248.234441511151 Magnitude (Debye) : 3.96527 C -2.605330 -1.562070 -1.343446 H -2.256089 -1.101776 -0.404679 H -1.849292 -1.533101 -2.114963 H -2.912008 -2.571868 -1.238466 C -3.686700 -0.667510 -1.927936 O -3.404682 0.443968 -2.316594 N -4.935022 -1.238865 -1.991939 H -5.086276 -2.191996 -1.736594 C -6.017322 -0.756151 -2.818071 H -6.946849 -1.138433 -2.392180 H -6.109324 0.333778 -2.787393 H -5.798161 -1.060184 -3.819466 NMA-30water-NPT-pos-1_04286 FINAL SINGLE POINT ENERGY -248.236729916295 Magnitude (Debye) : 3.98260 C -2.616206 -1.556545 -1.345165 H -2.261463 -1.133289 -0.411273 H -1.835638 -1.514557 -2.105996 H -2.936948 -2.578828 -1.217586 C -3.689049 -0.670565 -1.934026 O -3.406858 0.449214 -2.313625 N -4.936008 -1.241346 -1.985788 H -5.065582 -2.186647 -1.720266 C -6.025098 -0.757735 -2.816935 H -6.954421 -1.146992 -2.382853 H -6.102274 0.335156 -2.785450 H -5.822564 -1.056294 -3.823192 NMA-30water-NPT-pos-1_04287 FINAL SINGLE POINT ENERGY -248.237461525301 Magnitude (Debye) : 4.03378 C -2.627217 -1.550791 -1.347301 H -2.265734 -1.164878 -0.417156 H -1.819312 -1.497163 -2.094706 H -2.963223 -2.586314 -1.194628 C -3.692537 -0.675323 -1.939656 O -3.408997 0.455167 -2.311070 N -4.936081 -1.242758 -1.979745 H -5.043003 -2.189903 -1.700062 C -6.032961 -0.758583 -2.815057 H -6.959550 -1.155180 -2.379152 H -6.092434 0.334955 -2.783123 H -5.849406 -1.055047 -3.832978 NMA-30water-NPT-pos-1_04288 FINAL SINGLE POINT ENERGY -248.236503148431 Magnitude (Debye) : 4.11590 C -2.638232 -1.545546 -1.350088 H -2.268077 -1.193074 -0.417868 H -1.803590 -1.482446 -2.079654 H -2.988137 -2.588948 -1.172421 C -3.697056 -0.681216 -1.944848 O -3.411138 0.461547 -2.308864 N -4.935358 -1.243157 -1.973959 H -5.019549 -2.200499 -1.676981 C -6.040719 -0.758867 -2.812468 H -6.961900 -1.161989 -2.381078 H -6.080570 0.333026 -2.780241 H -5.877910 -1.056208 -3.845968 NMA-30water-NPT-pos-1_04289 FINAL SINGLE POINT ENERGY -248.234062997754 Magnitude (Debye) : 4.22055 C -2.649040 -1.541307 -1.353526 H -2.268444 -1.215455 -0.410998 H -1.791119 -1.471656 -2.060242 H -3.009589 -2.583425 -1.153508 C -3.702414 -0.687570 -1.949641 O -3.413311 0.468028 -2.306925 N -4.933993 -1.242907 -1.968473 H -4.996005 -2.213320 -1.653236 C -6.048060 -0.758796 -2.809356 H -6.962287 -1.166952 -2.387745 H -6.067473 0.329852 -2.776700 H -5.907228 -1.059033 -3.858069 NMA-30water-NPT-pos-1_04290 FINAL SINGLE POINT ENERGY -248.230719488449 Magnitude (Debye) : 4.33589 C -2.659347 -1.538273 -1.357297 H -2.268066 -1.230993 -0.397461 H -1.783435 -1.465653 -2.036905 H -3.026386 -2.569088 -1.139802 C -3.708359 -0.693682 -1.954079 O -3.415546 0.474280 -2.305178 N -4.932167 -1.242471 -1.963283 H -4.973309 -2.222419 -1.631384 C -6.054624 -0.758566 -2.805967 H -6.962510 -1.170115 -2.397519 H -6.053918 0.326348 -2.772478 H -5.936277 -1.062678 -3.865428 NMA-30water-NPT-pos-1_04291 FINAL SINGLE POINT ENERGY -248.227098280364 Magnitude (Debye) : 4.44828 C -2.668826 -1.536377 -1.360852 H -2.269189 -1.239673 -0.380858 H -1.780752 -1.464858 -2.011065 H -3.038370 -2.547944 -1.132340 C -3.714609 -0.698871 -1.958213 O -3.417885 0.480003 -2.303573 N -4.930096 -1.242227 -1.958405 H -4.952655 -2.223603 -1.613452 C -6.060092 -0.758321 -2.802509 H -6.964834 -1.171841 -2.408349 H -6.040644 0.323535 -2.767633 H -5.963734 -1.066508 -3.865557 NMA-30water-NPT-pos-1_04292 FINAL SINGLE POINT ENERGY -248.223769655433 Magnitude (Debye) : 4.54403 C -2.677206 -1.535348 -1.363603 H -2.274259 -1.241920 -0.365607 H -1.781968 -1.469265 -1.984922 H -3.046440 -2.524415 -1.131169 C -3.720878 -0.702534 -1.962094 O -3.420388 0.484946 -2.302094 N -4.928044 -1.242382 -1.953907 H -4.935351 -2.215613 -1.600448 C -6.064274 -0.758148 -2.799087 H -6.971165 -1.172436 -2.418254 H -6.028353 0.322180 -2.762302 H -5.988156 -1.070269 -3.857878 NMA-30water-NPT-pos-1_04293 FINAL SINGLE POINT ENERGY -248.221141168260 Magnitude (Debye) : 4.61080 C -2.684328 -1.534785 -1.365086 H -2.285183 -1.238238 -0.355329 H -1.784939 -1.478490 -1.961107 H -3.052381 -2.504628 -1.135402 C -3.726893 -0.704193 -1.965776 O -3.423131 0.488924 -2.300757 N -4.926311 -1.242932 -1.949926 H -4.922614 -2.200369 -1.592184 C -6.067160 -0.758080 -2.795656 H -6.982186 -1.171757 -2.425775 H -6.017698 0.322528 -2.756691 H -6.008142 -1.074154 -3.843796 NMA-30water-NPT-pos-1_04294 FINAL SINGLE POINT ENERGY -248.219801821179 Magnitude (Debye) : 4.64081 C -2.690159 -1.534267 -1.365030 H -2.302961 -1.229127 -0.352051 H -1.787117 -1.491886 -1.942145 H -3.058280 -2.494729 -1.143609 C -3.732399 -0.703529 -1.969295 O -3.426184 0.491824 -2.299593 N -4.925189 -1.243668 -1.946653 H -4.915383 -2.182617 -1.587306 C -6.068911 -0.758104 -2.792014 H -6.996935 -1.169060 -2.430192 H -6.009243 0.324233 -2.751059 H -6.022490 -1.078765 -3.826380 NMA-30water-NPT-pos-1_04295 FINAL SINGLE POINT ENERGY -248.220429185535 Magnitude (Debye) : 4.63301 C -2.694790 -1.533546 -1.363373 H -2.327577 -1.215081 -0.355985 H -1.786527 -1.508675 -1.929792 H -3.065514 -2.498266 -1.154527 C -3.737181 -0.700421 -1.972662 O -3.429592 0.493608 -2.298639 N -4.924925 -1.244232 -1.944299 H -4.914178 -2.168707 -1.583681 C -6.069791 -0.758171 -2.787857 H -7.013137 -1.163216 -2.431433 H -6.003407 0.326522 -2.745720 H -6.030343 -1.084945 -3.809574 NMA-30water-NPT-pos-1_04296 FINAL SINGLE POINT ENERGY -248.223085195722 Magnitude (Debye) : 4.59304 C -2.698404 -1.532701 -1.360252 H -2.358030 -1.196559 -0.365538 H -1.782705 -1.528029 -1.924461 H -3.073895 -2.514131 -1.167571 C -3.741084 -0.694969 -1.975852 O -3.433363 0.494323 -2.297933 N -4.925677 -1.244282 -1.943021 H -4.919076 -2.163999 -1.579360 C -6.070073 -0.758214 -2.782898 H -7.028028 -1.153175 -2.429806 H -6.000393 0.328500 -2.741036 H -6.031289 -1.093417 -3.796917 NMA-30water-NPT-pos-1_04297 FINAL SINGLE POINT ENERGY -248.226534415503 Magnitude (Debye) : 4.53010 C -2.701213 -1.532114 -1.356020 H -2.392475 -1.173916 -0.377513 H -1.776979 -1.549023 -1.925064 H -3.081794 -2.537010 -1.182644 C -3.744023 -0.687505 -1.978793 O -3.437459 0.494104 -2.297511 N -4.927486 -1.243704 -1.942830 H -4.929743 -2.169794 -1.573818 C -6.069951 -0.758174 -2.776998 H -7.039212 -1.138376 -2.425727 H -6.000128 0.329470 -2.737409 H -6.025416 -1.104337 -3.790118 NMA-30water-NPT-pos-1_04298 FINAL SINGLE POINT ENERGY -248.229173350024 Magnitude (Debye) : 4.45322 C -2.703401 -1.532273 -1.351198 H -2.428552 -1.147421 -0.387786 H -1.771855 -1.570545 -1.929398 H -3.087120 -2.559935 -1.199543 C -3.745999 -0.678571 -1.981373 O -3.441796 0.493176 -2.297415 N -4.930281 -1.242678 -1.943561 H -4.945430 -2.182437 -1.568364 C -6.069505 -0.758031 -2.770247 H -7.045266 -1.118989 -2.419527 H -6.002232 0.329177 -2.735258 H -6.013319 -1.117014 -3.788327 NMA-30water-NPT-pos-1_04299 FINAL SINGLE POINT ENERGY -248.230419102219 Magnitude (Debye) : 4.36987 C -2.705089 -1.533569 -1.346346 H -2.463964 -1.117545 -0.392720 H -1.769929 -1.591274 -1.934835 H -3.088293 -2.576835 -1.217559 C -3.747101 -0.668880 -1.983449 O -3.446259 0.491844 -2.297696 N -4.933910 -1.241531 -1.944945 H -4.964960 -2.195623 -1.565257 C -6.068698 -0.757798 -2.762943 H -7.046049 -1.095949 -2.411345 H -6.006062 0.327893 -2.734983 H -5.996101 -1.130037 -3.788650 NMA-30water-NPT-pos-1_04300 FINAL SINGLE POINT ENERGY -248.230753881960 Magnitude (Debye) : 4.28585 C -2.706348 -1.536142 -1.341869 H -2.497016 -1.085541 -0.390873 H -1.772932 -1.609772 -1.939023 H -3.084773 -2.583993 -1.235464 C -3.747504 -0.659255 -1.984865 O -3.450732 0.490476 -2.298428 N -4.938185 -1.240541 -1.946709 H -4.986854 -2.203562 -1.566449 C -6.067425 -0.757490 -2.755505 H -7.042728 -1.070817 -2.401090 H -6.010786 0.326342 -2.736936 H -5.975319 -1.141728 -3.787527 NMA-30water-NPT-pos-1_04301 FINAL SINGLE POINT ENERGY -248.230668054972 Magnitude (Debye) : 4.20688 C -2.707230 -1.539805 -1.337909 H -2.526753 -1.053840 -0.383757 H -1.781180 -1.624645 -1.940388 H -3.077228 -2.580635 -1.251685 C -3.747460 -0.650553 -1.985473 O -3.455115 0.489465 -2.299708 N -4.942905 -1.239821 -1.948639 H -5.009556 -2.202942 -1.572819 C -6.065568 -0.757090 -2.748364 H -7.037452 -1.045504 -2.388520 H -6.015499 0.325454 -2.741381 H -5.952857 -1.150660 -3.782072 NMA-30water-NPT-pos-1_04302 FINAL SINGLE POINT ENERGY -248.229947671002 Magnitude (Debye) : 4.13912 C -2.707813 -1.544062 -1.334378 H -2.552645 -1.025755 -0.374912 H -1.793423 -1.634700 -1.938411 H -3.067488 -2.569073 -1.264531 C -3.747253 -0.643567 -1.985155 O -3.459339 0.489177 -2.301634 N -4.947863 -1.239281 -1.950605 H -5.031682 -2.193650 -1.583938 C -6.063064 -0.756519 -2.741884 H -7.032631 -1.021869 -2.373436 H -6.019321 0.326029 -2.748461 H -5.930729 -1.156015 -3.770909 NMA-30water-NPT-pos-1_04303 FINAL SINGLE POINT ENERGY -248.228311914917 Magnitude (Debye) : 4.08988 C -2.708216 -1.548182 -1.331075 H -2.574230 -1.004605 -0.368121 H -1.807027 -1.639074 -1.933658 H -3.058297 -2.554397 -1.272424 C -3.747159 -0.638928 -1.983834 O -3.463363 0.489887 -2.304289 N -4.952836 -1.238636 -1.952552 H -5.052214 -2.178800 -1.598110 C -6.059965 -0.755627 -2.736293 H -7.029959 -1.001325 -2.355975 H -6.021482 0.328433 -2.758150 H -5.910848 -1.157770 -3.754493 NMA-30water-NPT-pos-1_04304 FINAL SINGLE POINT ENERGY -248.226274815448 Magnitude (Debye) : 4.06771 C -2.708596 -1.551369 -1.327802 H -2.590969 -0.992857 -0.365992 H -1.818539 -1.637320 -1.927528 H -3.052721 -2.543229 -1.274144 C -3.747403 -0.637020 -1.981498 O -3.467173 0.491725 -2.307712 N -4.957575 -1.237456 -1.954477 H -5.070633 -2.164046 -1.612709 C -6.056471 -0.754198 -2.731653 H -7.029677 -0.984588 -2.336844 H -6.021393 0.332458 -2.770224 H -5.894826 -1.156729 -3.735061 NMA-30water-NPT-pos-1_04305 FINAL SINGLE POINT ENERGY -248.225324830041 Magnitude (Debye) : 4.08029 C -2.709137 -1.553016 -1.324439 H -2.602269 -0.991604 -0.369242 H -1.824675 -1.629437 -1.921660 H -3.053065 -2.541059 -1.269059 C -3.748136 -0.637931 -1.978206 O -3.470781 0.494650 -2.311882 N -4.961807 -1.235302 -1.956380 H -5.086823 -2.155582 -1.624986 C -6.052911 -0.751970 -2.727865 H -7.030540 -0.971691 -2.317327 H -6.018673 0.337419 -2.784252 H -5.883834 -1.154382 -3.716211 NMA-30water-NPT-pos-1_04306 FINAL SINGLE POINT ENERGY -248.226162407539 Magnitude (Debye) : 4.13019 C -2.710019 -1.552975 -1.321008 H -2.607564 -1.000333 -0.376468 H -1.823557 -1.615854 -1.917122 H -3.059705 -2.549168 -1.257310 C -3.749411 -0.641452 -1.974087 O -3.474209 0.498449 -2.316712 N -4.965272 -1.231955 -1.958182 H -5.100645 -2.156877 -1.633289 C -6.049644 -0.748674 -2.724739 H -7.030481 -0.962181 -2.298997 H -6.013144 0.342428 -2.799639 H -5.878577 -1.152548 -3.701983 NMA-30water-NPT-pos-1_04307 FINAL SINGLE POINT ENERGY -248.227639548523 Magnitude (Debye) : 4.21185 C -2.711370 -1.551621 -1.317711 H -2.606378 -1.016970 -0.384241 H -1.815553 -1.597370 -1.913835 H -3.070776 -2.563809 -1.239854 C -3.751191 -0.647127 -1.969318 O -3.477473 0.502781 -2.322058 N -4.967767 -1.227574 -1.959689 H -5.111509 -2.166355 -1.637820 C -6.046950 -0.744101 -2.722109 H -7.027539 -0.955356 -2.283302 H -6.004797 0.346722 -2.815699 H -5.879425 -1.152783 -3.695446 NMA-30water-NPT-pos-1_04308 FINAL SINGLE POINT ENERGY -248.228323472875 Magnitude (Debye) : 4.31377 C -2.713205 -1.549638 -1.314887 H -2.598390 -1.038293 -0.387762 H -1.803135 -1.575102 -1.910640 H -3.083086 -2.578526 -1.218329 C -3.753360 -0.654329 -1.964105 O -3.480585 0.507231 -2.327741 N -4.969171 -1.222620 -1.960648 H -5.118427 -2.178482 -1.640146 C -6.044956 -0.738163 -2.719951 H -7.020616 -0.950468 -2.271209 H -5.993775 0.349929 -2.831760 H -5.886599 -1.155767 -3.697353 NMA-30water-NPT-pos-1_04309 FINAL SINGLE POINT ENERGY -248.228315032676 Magnitude (Debye) : 4.42382 C -2.715425 -1.547689 -1.312869 H -2.583556 -1.060944 -0.382484 H -1.789859 -1.550417 -1.905947 H -3.093394 -2.587282 -1.194755 C -3.755758 -0.662341 -1.958660 O -3.483559 0.511369 -2.333578 N -4.969463 -1.217620 -1.960858 H -5.120502 -2.187029 -1.642027 C -6.043629 -0.730924 -2.718439 H -7.009888 -0.946839 -2.262992 H -5.980368 0.352189 -2.847258 H -5.900226 -1.161065 -3.705736 NMA-30water-NPT-pos-1_04310 FINAL SINGLE POINT ENERGY -248.228411836967 Magnitude (Debye) : 4.53177 C -2.717848 -1.546162 -1.311760 H -2.562367 -1.082751 -0.366479 H -1.779134 -1.524822 -1.898481 H -3.099301 -2.586388 -1.171186 C -3.758206 -0.670426 -1.953189 O -3.486422 0.514794 -2.339407 N -4.968717 -1.212992 -1.960240 H -5.117371 -2.187706 -1.644577 C -6.042823 -0.722576 -2.717887 H -6.996848 -0.943913 -2.258189 H -5.965005 0.354113 -2.861795 H -5.920179 -1.167408 -3.716780 NMA-30water-NPT-pos-1_04311 FINAL SINGLE POINT ENERGY -248.228590238014 Magnitude (Debye) : 4.62957 C -2.720234 -1.545082 -1.311302 H -2.536132 -1.103372 -0.341936 H -1.773339 -1.499829 -1.887750 H -3.099626 -2.575163 -1.149416 C -3.760522 -0.677881 -1.947874 O -3.489212 0.517163 -2.345099 N -4.967093 -1.208949 -1.958857 H -5.109388 -2.179324 -1.647965 C -6.042332 -0.713378 -2.718626 H -6.983937 -0.941217 -2.255729 H -5.948222 0.356600 -2.875143 H -5.945875 -1.173262 -3.726314 NMA-30water-NPT-pos-1_04312 FINAL SINGLE POINT ENERGY -248.228068583064 Magnitude (Debye) : 4.71034 C -2.722308 -1.544163 -1.310949 H -2.506974 -1.123636 -0.314252 H -1.773386 -1.476796 -1.874209 H -3.094505 -2.555959 -1.130751 C -3.762521 -0.684069 -1.942863 O -3.491966 0.518204 -2.350551 N -4.964806 -1.205479 -1.956895 H -5.097619 -2.164019 -1.651394 C -6.041953 -0.703598 -2.720894 H -6.973811 -0.938246 -2.254252 H -5.930624 0.360542 -2.887191 H -5.976203 -1.177352 -3.731057 NMA-30water-NPT-pos-1_04313 FINAL SINGLE POINT ENERGY -248.226311867375 Magnitude (Debye) : 4.76838 C -2.723798 -1.542931 -1.310081 H -2.477430 -1.144363 -0.289555 H -1.778613 -1.456802 -1.859219 H -3.085292 -2.533820 -1.115860 C -3.764025 -0.688451 -1.938266 O -3.494711 0.517723 -2.355684 N -4.962099 -1.202358 -1.954629 H -5.083699 -2.146816 -1.653262 C -6.041548 -0.693473 -2.724751 H -6.968379 -0.934275 -2.252551 H -5.912855 0.366526 -2.897885 H -6.009611 -1.178979 -3.729327 NMA-30water-NPT-pos-1_04314 FINAL SINGLE POINT ENERGY -248.224058729761 Magnitude (Debye) : 4.79955 C -2.724490 -1.540859 -1.308182 H -2.449931 -1.165652 -0.272640 H -1.786953 -1.440558 -1.844870 H -3.074188 -2.515470 -1.104794 C -3.764873 -0.690607 -1.934158 O -3.497461 0.515608 -2.360440 N -4.959226 -1.199256 -1.952370 H -5.069484 -2.134060 -1.651638 C -6.041093 -0.683186 -2.730046 H -6.968065 -0.928214 -2.249963 H -5.895572 0.374621 -2.907180 H -6.044313 -1.178168 -3.721293 NMA-30water-NPT-pos-1_04315 FINAL SINGLE POINT ENERGY -248.222931492442 Magnitude (Debye) : 4.80051 C -2.724275 -1.537534 -1.304913 H -2.426404 -1.186779 -0.265999 H -1.795419 -1.428397 -1.833651 H -3.063416 -2.507169 -1.097343 C -3.764935 -0.690268 -1.930566 O -3.500200 0.511834 -2.364775 N -4.956432 -1.195925 -1.950379 H -5.056530 -2.130385 -1.645172 C -6.040656 -0.672851 -2.736412 H -6.971691 -0.918633 -2.246473 H -5.879397 0.384348 -2.915034 H -6.078516 -1.175682 -3.708885 NMA-30water-NPT-pos-1_04316 FINAL SINGLE POINT ENERGY -248.223707000276 Magnitude (Debye) : 4.76688 C -2.723175 -1.532857 -1.300109 H -2.408035 -1.206384 -0.269616 H -1.801020 -1.420371 -1.827915 H -3.054156 -2.511807 -1.093665 C -3.764122 -0.687339 -1.927469 O -3.502878 0.506466 -2.368659 N -4.953941 -1.192409 -1.948786 H -5.045680 -2.135756 -1.634018 C -6.040333 -0.662516 -2.743326 H -6.977045 -0.904015 -2.242485 H -5.864841 0.394827 -2.921437 H -6.110641 -1.172880 -3.695339 NMA-30water-NPT-pos-1_04317 FINAL SINGLE POINT ENERGY -248.225618564810 Magnitude (Debye) : 4.69542 C -2.721307 -1.527144 -1.293809 H -2.395119 -1.222698 -0.281030 H -1.801936 -1.416429 -1.829194 H -3.046021 -2.527300 -1.094652 C -3.762407 -0.681927 -1.924791 O -3.505412 0.499668 -2.372087 N -4.951925 -1.189027 -1.947581 H -5.037128 -2.145474 -1.619875 C -6.040181 -0.652180 -2.750210 H -6.981758 -0.883091 -2.238477 H -5.852244 0.405057 -2.926490 H -6.139475 -1.171330 -3.684290 NMA-30water-NPT-pos-1_04318 FINAL SINGLE POINT ENERGY -248.227650583147 Magnitude (Debye) : 4.58799 C -2.718794 -1.521000 -1.286318 H -2.386966 -1.233759 -0.295579 H -1.798403 -1.416530 -1.837638 H -3.037581 -2.547824 -1.101544 C -3.759852 -0.674346 -1.922414 O -3.507698 0.491708 -2.375088 N -4.950492 -1.186182 -1.946690 H -5.030785 -2.153128 -1.605096 C -6.040205 -0.641851 -2.756578 H -6.984040 -0.855138 -2.234729 H -5.841732 0.414217 -2.930474 H -6.164187 -1.172182 -3.678492 NMA-30water-NPT-pos-1_04319 FINAL SINGLE POINT ENERGY -248.229605429801 Magnitude (Debye) : 4.45202 C -2.715711 -1.515093 -1.278226 H -2.381992 -1.237696 -0.307142 H -1.792638 -1.420583 -1.851899 H -3.027356 -2.566626 -1.115175 C -3.756629 -0.665120 -1.920185 O -3.509630 0.482956 -2.377745 N -4.949689 -1.184147 -1.946052 H -5.026595 -2.153632 -1.591704 C -6.040374 -0.631595 -2.762151 H -6.983095 -0.820117 -2.231205 H -5.833185 0.421886 -2.933890 H -6.184201 -1.175553 -3.678713 NMA-30water-NPT-pos-1_04320 FINAL SINGLE POINT ENERGY -248.231880386032 Magnitude (Debye) : 4.30019 C -2.712064 -1.509952 -1.270269 H -2.378237 -1.233200 -0.309947 H -1.787831 -1.428259 -1.869550 H -3.014504 -2.578284 -1.135473 C -3.753000 -0.654952 -1.917909 O -3.511104 0.473881 -2.380200 N -4.949510 -1.182973 -1.945662 H -5.024665 -2.144788 -1.580826 C -6.040640 -0.621566 -2.766886 H -6.979193 -0.778673 -2.227549 H -5.826224 0.428135 -2.937437 H -6.199061 -1.180345 -3.683502 NMA-30water-NPT-pos-1_04321 FINAL SINGLE POINT ENERGY -248.234486194254 Magnitude (Debye) : 4.14651 C -2.707794 -1.505849 -1.263051 H -2.374336 -1.220163 -0.301263 H -1.786884 -1.438836 -1.887769 H -2.999059 -2.579796 -1.161362 C -3.749289 -0.644680 -1.915360 O -3.512013 0.465023 -2.382637 N -4.949900 -1.182463 -1.945585 H -5.025291 -2.127698 -1.572437 C -6.040935 -0.611967 -2.770898 H -6.973473 -0.732007 -2.223179 H -5.820216 0.433459 -2.941936 H -6.208453 -1.184685 -3.689979 NMA-30water-NPT-pos-1_04322 FINAL SINGLE POINT ENERGY -248.236396742736 Magnitude (Debye) : 4.00557 C -2.702777 -1.502738 -1.256823 H -2.370242 -1.200091 -0.283136 H -1.791510 -1.451158 -1.904016 H -2.981930 -2.570974 -1.190938 C -3.745839 -0.635197 -1.912284 O -3.512256 0.456959 -2.385271 N -4.950778 -1.182202 -1.945954 H -5.028948 -2.106505 -1.565308 C -6.041177 -0.602989 -2.774351 H -6.967488 -0.681665 -2.217484 H -5.814340 0.438550 -2.948220 H -6.212363 -1.186648 -3.695054 NMA-30water-NPT-pos-1_04323 FINAL SINGLE POINT ENERGY -248.236642085927 Magnitude (Debye) : 3.89134 C -2.696881 -1.500274 -1.251500 H -2.366982 -1.175816 -0.261360 H -1.801803 -1.463716 -1.916538 H -2.964788 -2.554483 -1.221771 C -3.742966 -0.627349 -1.908437 O -3.511745 0.450235 -2.388318 N -4.952043 -1.181649 -1.946950 H -5.036217 -2.087230 -1.557285 C -6.041282 -0.594741 -2.777358 H -6.962581 -0.629324 -2.210110 H -5.807710 0.443971 -2.957008 H -6.211226 -1.184903 -3.696416 NMA-30water-NPT-pos-1_04324 FINAL SINGLE POINT ENERGY -248.235507324409 Magnitude (Debye) : 3.81555 C -2.690047 -1.497894 -1.246831 H -2.365769 -1.150666 -0.242650 H -1.816186 -1.474789 -1.924702 H -2.949837 -2.535414 -1.251284 C -3.740911 -0.621822 -1.903621 O -3.510409 0.445290 -2.391952 N -4.953594 -1.180329 -1.948719 H -5.047578 -2.075179 -1.546232 C -6.041184 -0.587205 -2.779909 H -6.959278 -0.576644 -2.201249 H -5.799502 0.449855 -2.968783 H -6.205975 -1.179092 -3.693096 NMA-30water-NPT-pos-1_04325 FINAL SINGLE POINT ENERGY -248.234021114753 Magnitude (Debye) : 3.78387 C -2.682349 -1.494982 -1.242540 H -2.367305 -1.127636 -0.232259 H -1.831655 -1.482646 -1.929088 H -2.939355 -2.519902 -1.277146 C -3.739807 -0.619024 -1.897736 O -3.508199 0.442387 -2.396263 N -4.955336 -1.178056 -1.951272 H -5.063064 -2.071798 -1.531435 C -6.040830 -0.580210 -2.781850 H -6.957041 -0.525229 -2.191728 H -5.789070 0.455769 -2.983697 H -6.197979 -1.169960 -3.685650 NMA-30water-NPT-pos-1_04326 FINAL SINGLE POINT ENERGY -248.232855778132 Magnitude (Debye) : 3.79436 C -2.674029 -1.491089 -1.238432 H -2.371546 -1.108858 -0.232806 H -1.844401 -1.485791 -1.931265 H -2.934974 -2.512641 -1.297487 C -3.739667 -0.619028 -1.890814 O -3.505099 0.441557 -2.401228 N -4.957198 -1.175013 -1.954435 H -5.082007 -2.073677 -1.514288 C -6.040164 -0.573447 -2.782912 H -6.954542 -0.476625 -2.182825 H -5.776013 0.460811 -3.001536 H -6.188915 -1.159261 -3.676007 NMA-30water-NPT-pos-1_04327 FINAL SINGLE POINT ENERGY -248.232062778067 Magnitude (Debye) : 3.83939 C -2.665473 -1.486156 -1.234473 H -2.377716 -1.095301 -0.243880 H -1.850832 -1.483203 -1.933152 H -2.936970 -2.514466 -1.310877 C -3.740409 -0.621567 -1.883040 O -3.501136 0.442610 -2.406714 N -4.959144 -1.171594 -1.957918 H -5.103162 -2.074846 -1.497503 C -6.039122 -0.566537 -2.782798 H -6.950282 -0.432270 -2.175872 H -5.760212 0.463907 -3.021767 H -6.180575 -1.149343 -3.666892 NMA-30water-NPT-pos-1_04328 FINAL SINGLE POINT ENERGY -248.231375283926 Magnitude (Debye) : 3.90952 C -2.657141 -1.480537 -1.230895 H -2.384374 -1.086598 -0.261979 H -1.848797 -1.474489 -1.936071 H -2.944062 -2.522058 -1.316230 C -3.741887 -0.626108 -1.874737 O -3.496387 0.445175 -2.412507 N -4.961168 -1.168180 -1.961429 H -5.125109 -2.069958 -1.483708 C -6.037632 -0.559127 -2.781310 H -6.943219 -0.393358 -2.171838 H -5.741802 0.464154 -3.043642 H -6.174601 -1.142414 -3.660753 NMA-30water-NPT-pos-1_04329 FINAL SINGLE POINT ENERGY -248.230486028849 Magnitude (Debye) : 3.99530 C -2.649446 -1.474839 -1.228218 H -2.389557 -1.081057 -0.280931 H -1.838396 -1.459893 -1.939987 H -2.953886 -2.529982 -1.312910 C -3.743921 -0.631959 -1.866325 O -3.490965 0.448782 -2.418348 N -4.963267 -1.165001 -1.964755 H -5.146671 -2.056189 -1.474459 C -6.035611 -0.551000 -2.778463 H -6.933177 -0.360678 -2.171032 H -5.721122 0.461084 -3.066325 H -6.172218 -1.139672 -3.658530 NMA-30water-NPT-pos-1_04330 FINAL SINGLE POINT ENERGY -248.229482561923 Magnitude (Debye) : 4.08859 C -2.642674 -1.469669 -1.227109 H -2.391186 -1.076174 -0.293455 H -1.821835 -1.440201 -1.943476 H -2.963756 -2.533196 -1.300916 C -3.746314 -0.638378 -1.858261 O -3.485005 0.452934 -2.423973 N -4.965424 -1.162091 -1.967792 H -5.167208 -2.033833 -1.469812 C -6.032969 -0.542134 -2.774534 H -6.920995 -0.334466 -2.172969 H -5.698640 0.454781 -3.089005 H -6.174086 -1.140842 -3.659035 NMA-30water-NPT-pos-1_04331 FINAL SINGLE POINT ENERGY -248.228716389184 Magnitude (Debye) : 4.18325 C -2.636929 -1.465416 -1.228069 H -2.387863 -1.069888 -0.294312 H -1.802472 -1.416603 -1.944428 H -2.971316 -2.528617 -1.280934 C -3.748866 -0.644649 -1.850987 O -3.478646 0.457157 -2.429141 N -4.967592 -1.159296 -1.970558 H -5.186809 -2.006170 -1.468211 C -6.029601 -0.532688 -2.770002 H -6.908414 -0.314351 -2.176434 H -5.674913 0.445866 -3.110983 H -6.180324 -1.144426 -3.659447 NMA-30water-NPT-pos-1_04332 FINAL SINGLE POINT ENERGY -248.228037797228 Magnitude (Debye) : 4.27549 C -2.632138 -1.462099 -1.231115 H -2.379646 -1.061915 -0.283421 H -1.783683 -1.390544 -1.940937 H -2.974943 -2.515721 -1.254223 C -3.751376 -0.650139 -1.844893 O -3.472026 0.461042 -2.433649 N -4.969685 -1.156320 -1.973168 H -5.206276 -1.978614 -1.466783 C -6.025415 -0.522922 -2.765418 H -6.897642 -0.299417 -2.179758 H -5.650559 0.435371 -3.131706 H -6.190657 -1.148462 -3.656533 NMA-30water-NPT-pos-1_04333 FINAL SINGLE POINT ENERGY -248.227022907686 Magnitude (Debye) : 4.36255 C -2.628085 -1.459359 -1.235743 H -2.368033 -1.053797 -0.265870 H -1.768040 -1.363567 -1.931940 H -2.973949 -2.496567 -1.222406 C -3.753647 -0.654323 -1.840289 O -3.465272 0.464251 -2.437331 N -4.971600 -1.152866 -1.975759 H -5.226690 -1.956729 -1.462346 C -6.020356 -0.513106 -2.761259 H -6.890598 -0.288424 -2.181317 H -5.626246 0.424545 -3.150752 H -6.204574 -1.151264 -3.647788 NMA-30water-NPT-pos-1_04334 FINAL SINGLE POINT ENERGY -248.225715718215 Magnitude (Debye) : 4.43962 C -2.624510 -1.456606 -1.241178 H -2.355170 -1.047639 -0.248825 H -1.756876 -1.337161 -1.917518 H -2.968582 -2.475369 -1.187204 C -3.755480 -0.656801 -1.837386 O -3.458482 0.466527 -2.440056 N -4.973251 -1.148820 -1.978365 H -5.248499 -1.943404 -1.453132 C -6.014455 -0.503443 -2.757822 H -6.888033 -0.280093 -2.180106 H -5.602686 0.414643 -3.167783 H -6.221470 -1.151878 -3.632082 NMA-30water-NPT-pos-1_04335 FINAL SINGLE POINT ENERGY -248.224355612537 Magnitude (Debye) : 4.49810 C -2.621208 -1.453211 -1.246653 H -2.343051 -1.044858 -0.238384 H -1.750120 -1.312620 -1.898941 H -2.959745 -2.457371 -1.150211 C -3.756684 -0.657307 -1.836300 O -3.451724 0.467694 -2.441728 N -4.974615 -1.144358 -1.980829 H -5.270733 -1.937217 -1.440016 C -6.007852 -0.494031 -2.755178 H -6.889033 -0.273325 -2.176072 H -5.580628 0.406741 -3.182503 H -6.240760 -1.150261 -3.609860 NMA-30water-NPT-pos-1_04336 FINAL SINGLE POINT ENERGY -248.223266713507 Magnitude (Debye) : 4.52779 C -2.618114 -1.448723 -1.251548 H -2.333132 -1.045673 -0.238037 H -1.746367 -1.290940 -1.878518 H -2.948393 -2.446909 -1.112861 C -3.757099 -0.655724 -1.837053 O -3.445042 0.467660 -2.442294 N -4.975726 -1.139850 -1.982854 H -5.291186 -1.933691 -1.425951 C -6.000789 -0.484859 -2.753200 H -6.891265 -0.267228 -2.169985 H -5.560840 0.401606 -3.194656 H -6.261992 -1.147238 -3.582992 NMA-30water-NPT-pos-1_04337 FINAL SINGLE POINT ENERGY -248.222858357330 Magnitude (Debye) : 4.52088 C -2.615352 -1.443035 -1.255432 H -2.326210 -1.049085 -0.248291 H -1.743264 -1.272776 -1.859211 H -2.934871 -2.445414 -1.076701 C -3.756622 -0.652094 -1.839587 O -3.438461 0.466418 -2.441758 N -4.976628 -1.135664 -1.984143 H -5.307390 -1.928081 -1.414243 C -5.993569 -0.475839 -2.751644 H -6.891833 -0.260995 -2.162951 H -5.544079 0.399648 -3.204058 H -6.284870 -1.144231 -3.554313 NMA-30water-NPT-pos-1_04338 FINAL SINGLE POINT ENERGY -248.223279623354 Magnitude (Debye) : 4.47456 C -2.613182 -1.436424 -1.258084 H -2.322385 -1.053046 -0.266761 H -1.738311 -1.258529 -1.843977 H -2.918765 -2.450840 -1.043723 C -3.755221 -0.646616 -1.843773 O -3.431990 0.464044 -2.440191 N -4.977313 -1.132019 -1.984502 H -5.317538 -1.917419 -1.407126 C -5.986485 -0.466869 -2.750258 H -6.888219 -0.253789 -2.155876 H -5.531006 0.400930 -3.210654 H -6.309145 -1.142720 -3.526841 NMA-30water-NPT-pos-1_04339 FINAL SINGLE POINT ENERGY -248.224265571756 Magnitude (Debye) : 4.39227 C -2.611871 -1.429408 -1.259534 H -2.321051 -1.054719 -0.288559 H -1.729985 -1.248531 -1.834943 H -2.899398 -2.459003 -1.016282 C -3.752932 -0.639635 -1.849413 O -3.425626 0.460702 -2.437729 N -4.977697 -1.128926 -1.983893 H -5.321014 -1.901330 -1.405075 C -5.979800 -0.457899 -2.748867 H -6.878944 -0.244703 -2.149131 H -5.522108 0.405250 -3.214573 H -6.334357 -1.143551 -3.502866 NMA-30water-NPT-pos-1_04340 FINAL SINGLE POINT ENERGY -248.225459825775 Magnitude (Debye) : 4.28395 C -2.611548 -1.422544 -1.260067 H -2.321026 -1.050921 -0.307323 H -1.718615 -1.243176 -1.832781 H -2.876467 -2.465581 -0.996602 C -3.749856 -0.631627 -1.856255 O -3.419354 0.456633 -2.434567 N -4.977626 -1.126191 -1.982454 H -5.318567 -1.882099 -1.406629 C -5.973740 -0.448985 -2.747430 H -6.863854 -0.232811 -2.142439 H -5.517606 0.412243 -3.216166 H -6.359576 -1.146397 -3.483333 NMA-30water-NPT-pos-1_04341 FINAL SINGLE POINT ENERGY -248.226865777983 Magnitude (Debye) : 4.16500 C -2.612137 -1.416256 -1.260097 H -2.321040 -1.038957 -0.317371 H -1.706370 -1.242869 -1.836643 H -2.850369 -2.467514 -0.986224 C -3.746147 -0.623164 -1.863996 O -3.413154 0.452156 -2.430946 N -4.976896 -1.123456 -1.980471 H -5.312139 -1.864145 -1.408687 C -5.968497 -0.440289 -2.746028 H -6.844072 -0.217257 -2.134935 H -5.517407 0.421472 -3.215995 H -6.383365 -1.149762 -3.467858 NMA-30water-NPT-pos-1_04342 FINAL SINGLE POINT ENERGY -248.228720502094 Magnitude (Debye) : 4.05278 C -2.613350 -1.410720 -1.259926 H -2.320508 -1.017706 -0.316473 H -1.696364 -1.247770 -1.844660 H -2.822199 -2.463588 -0.985638 C -3.741985 -0.614883 -1.872289 O -3.406991 0.447654 -2.427132 N -4.975301 -1.120309 -1.978301 H -5.304165 -1.852508 -1.407575 C -5.964209 -0.432028 -2.744797 H -6.821643 -0.197376 -2.125392 H -5.521089 0.432483 -3.214761 H -6.404073 -1.151530 -3.455289 NMA-30water-NPT-pos-1_04343 FINAL SINGLE POINT ENERGY -248.230826201632 Magnitude (Debye) : 3.96112 C -2.614753 -1.405816 -1.259575 H -2.319957 -0.988262 -0.307179 H -1.691476 -1.257546 -1.854648 H -2.793572 -2.454563 -0.994148 C -3.737543 -0.607444 -1.880747 O -3.400805 0.443559 -2.423388 N -4.972708 -1.116469 -1.976217 H -5.296307 -1.850275 -1.401019 C -5.960947 -0.424400 -2.743834 H -6.798869 -0.172849 -2.112610 H -5.527935 0.444789 -3.213194 H -6.420271 -1.149689 -3.444379 NMA-30water-NPT-pos-1_04344 FINAL SINGLE POINT ENERGY -248.232251510542 Magnitude (Debye) : 3.89609 C -2.615876 -1.401175 -1.258847 H -2.320656 -0.953538 -0.295305 H -1.693474 -1.271260 -1.864743 H -2.766402 -2.443024 -1.009959 C -3.732964 -0.601481 -1.888971 O -3.394508 0.440319 -2.419960 N -4.969118 -1.111934 -1.974281 H -5.288487 -1.856545 -1.389795 C -5.958716 -0.417512 -2.743125 H -6.777514 -0.143884 -2.095937 H -5.537024 0.457819 -3.211928 H -6.431153 -1.142933 -3.434270 NMA-30water-NPT-pos-1_04345 FINAL SINGLE POINT ENERGY -248.232398265412 Magnitude (Debye) : 3.85680 C -2.616355 -1.396316 -1.257511 H -2.323834 -0.917191 -0.287106 H -1.702576 -1.287435 -1.873841 H -2.742641 -2.432809 -1.030489 C -3.728353 -0.597543 -1.896587 O -3.388004 0.438359 -2.417061 N -4.964661 -1.106954 -1.972366 H -5.279204 -1.867003 -1.377356 C -5.957500 -0.411332 -2.742508 H -6.758218 -0.111375 -2.075734 H -5.547357 0.470867 -3.211422 H -6.436793 -1.131011 -3.424764 NMA-30water-NPT-pos-1_04346 FINAL SINGLE POINT ENERGY -248.231771555284 Magnitude (Debye) : 3.83988 C -2.616018 -1.390823 -1.255404 H -2.330157 -0.882636 -0.287186 H -1.717384 -1.304243 -1.881809 H -2.723998 -2.427722 -1.052916 C -3.723777 -0.596021 -1.903300 O -3.381208 0.438020 -2.414858 N -4.959527 -1.101851 -1.970302 H -5.266737 -1.876488 -1.367855 C -5.957271 -0.405672 -2.741680 H -6.740463 -0.076928 -2.053462 H -5.557963 0.483106 -3.211916 H -6.438215 -1.114840 -3.416391 NMA-30water-NPT-pos-1_04347 FINAL SINGLE POINT ENERGY -248.231290887323 Magnitude (Debye) : 3.84268 C -2.614898 -1.384523 -1.252463 H -2.339554 -0.852435 -0.297605 H -1.735165 -1.319771 -1.889446 H -2.711688 -2.429716 -1.074758 C -3.719257 -0.597086 -1.908935 O -3.374074 0.439507 -2.413455 N -4.953902 -1.096871 -1.967990 H -5.250124 -1.881250 -1.364386 C -5.957964 -0.400221 -2.740245 H -6.723104 -0.042662 -2.031303 H -5.567949 0.493662 -3.213452 H -6.437250 -1.096359 -3.410296 NMA-30water-NPT-pos-1_04348 FINAL SINGLE POINT ENERGY -248.231172978575 Magnitude (Debye) : 3.86501 C -2.613194 -1.377603 -1.248745 H -2.351217 -0.827908 -0.317647 H -1.752524 -1.332337 -1.898123 H -2.706316 -2.437675 -1.094188 C -3.714766 -0.600639 -1.913465 O -3.366607 0.442846 -2.412879 N -4.947940 -1.092104 -1.965462 H -5.229534 -1.880018 -1.368164 C -5.959461 -0.394616 -2.737805 H -6.705091 -0.010835 -2.011519 H -5.576516 0.501766 -3.215942 H -6.436124 -1.078034 -3.407843 NMA-30water-NPT-pos-1_04349 FINAL SINGLE POINT ENERGY -248.230778584090 Magnitude (Debye) : 3.90888 C -2.611186 -1.370572 -1.244487 H -2.363652 -0.808856 -0.343864 H -1.766420 -1.340741 -1.909101 H -2.707897 -2.447851 -1.109941 C -3.710234 -0.606311 -1.917009 O -3.358872 0.447882 -2.413089 N -4.941771 -1.087474 -1.962889 H -5.206278 -1.874252 -1.378357 C -5.961612 -0.388557 -2.734065 H -6.686052 0.016579 -1.995824 H -5.582953 0.506907 -3.219259 H -6.436811 -1.062026 -3.409918 NMA-30water-NPT-pos-1_04350 FINAL SINGLE POINT ENERGY -248.229355793643 Magnitude (Debye) : 3.97612 C -2.609134 -1.364123 -1.240164 H -2.374806 -0.793459 -0.370497 H -1.775167 -1.344381 -1.922732 H -2.715930 -2.455571 -1.121082 C -3.705554 -0.613503 -1.919812 O -3.350991 0.454309 -2.413984 N -4.935502 -1.082761 -1.960555 H -5.182552 -1.867842 -1.392375 C -5.964269 -0.381908 -2.728933 H -6.666568 0.038241 -1.984956 H -5.586659 0.508929 -3.223305 H -6.440364 -1.049335 -3.416174 NMA-30water-NPT-pos-1_04351 FINAL SINGLE POINT ENERGY -248.227168053861 Magnitude (Debye) : 4.06714 C -2.607195 -1.358941 -1.236430 H -2.382431 -0.778767 -0.390772 H -1.778858 -1.343209 -1.938006 H -2.729502 -2.456969 -1.126864 C -3.700594 -0.621461 -1.922192 O -3.343111 0.461721 -2.415423 N -4.929240 -1.077683 -1.958786 H -5.160863 -1.865926 -1.406802 C -5.967296 -0.374741 -2.722556 H -6.648178 0.053689 -1.978457 H -5.587167 0.508041 -3.228015 H -6.446618 -1.039474 -3.424729 NMA-30water-NPT-pos-1_04352 FINAL SINGLE POINT ENERGY -248.225469664316 Magnitude (Debye) : 4.17677 C -2.605380 -1.355491 -1.233894 H -2.384784 -0.762224 -0.399491 H -1.778933 -1.337633 -1.952756 H -2.747418 -2.450025 -1.126699 C -3.695196 -0.629359 -1.924477 O -3.335377 0.469676 -2.417233 N -4.923107 -1.072050 -1.957810 H -5.143134 -1.872496 -1.419111 C -5.970525 -0.367293 -2.715271 H -6.633139 0.063405 -1.974707 H -5.584198 0.504717 -3.233289 H -6.454463 -1.030925 -3.432630 NMA-30water-NPT-pos-1_04353 FINAL SINGLE POINT ENERGY -248.224687812379 Magnitude (Debye) : 4.29270 C -2.603551 -1.353818 -1.232830 H -2.381366 -0.743634 -0.395743 H -1.777284 -1.328428 -1.964383 H -2.768380 -2.434989 -1.120170 C -3.689195 -0.636392 -1.926957 O -3.327898 0.477750 -2.419226 N -4.917258 -1.065930 -1.957642 H -5.129981 -1.887879 -1.429281 C -5.973721 -0.359868 -2.707498 H -6.623949 0.068639 -1.971313 H -5.577735 0.499556 -3.238888 H -6.462465 -1.022002 -3.436801 NMA-30water-NPT-pos-1_04354 FINAL SINGLE POINT ENERGY -248.224090434229 Magnitude (Debye) : 4.39904 C -2.601469 -1.353500 -1.233098 H -2.373073 -0.725677 -0.383251 H -1.775443 -1.316696 -1.970634 H -2.791191 -2.414360 -1.107036 C -3.682459 -0.641838 -1.929855 O -3.320748 0.485572 -2.421218 N -4.911872 -1.059665 -1.958089 H -5.120763 -1.908387 -1.439731 C -5.976614 -0.352736 -2.699622 H -6.622613 0.070945 -1.965912 H -5.568107 0.493157 -3.244350 H -6.469443 -1.011588 -3.434924 NMA-30water-NPT-pos-1_04355 FINAL SINGLE POINT ENERGY -248.223373631998 Magnitude (Debye) : 4.48049 C -2.598888 -1.353834 -1.234298 H -2.361619 -0.712381 -0.367998 H -1.774097 -1.303808 -1.970176 H -2.814917 -2.392338 -1.087230 C -3.674924 -0.645116 -1.933323 O -3.313966 0.492850 -2.423053 N -4.907100 -1.053703 -1.958878 H -5.114275 -1.928506 -1.453647 C -5.978961 -0.346040 -2.691878 H -6.629792 0.071538 -1.957200 H -5.556024 0.486067 -3.248977 H -6.474834 -0.999535 -3.425971 NMA-30water-NPT-pos-1_04356 FINAL SINGLE POINT ENERGY -248.223323536274 Magnitude (Debye) : 4.52676 C -2.595639 -1.354104 -1.235969 H -2.348837 -0.707165 -0.355491 H -1.772906 -1.291312 -1.962865 H -2.838882 -2.373477 -1.060929 C -3.666620 -0.645822 -1.937446 O -3.307564 0.499376 -2.424616 N -4.903018 -1.048415 -1.959782 H -5.109412 -1.943447 -1.473356 C -5.980603 -0.339764 -2.684279 H -6.644288 0.070859 -1.945595 H -5.542533 0.478810 -3.251920 H -6.478819 -0.986746 -3.410381 NMA-30water-NPT-pos-1_04357 FINAL SINGLE POINT ENERGY -248.224590128769 Magnitude (Debye) : 4.53339 C -2.591704 -1.353841 -1.237696 H -2.336232 -0.711762 -0.349285 H -1.770542 -1.280815 -1.949773 H -2.862379 -2.360745 -1.028777 C -3.657688 -0.643739 -1.942244 O -3.301534 0.505029 -2.425846 N -4.899607 -1.043981 -1.960683 H -5.105494 -1.950651 -1.499605 C -5.981490 -0.333755 -2.676640 H -6.663295 0.068653 -1.933015 H -5.528890 0.471964 -3.252347 H -6.482272 -0.975014 -3.389927 NMA-30water-NPT-pos-1_04358 FINAL SINGLE POINT ENERGY -248.226849012660 Magnitude (Debye) : 4.50117 C -2.587254 -1.352973 -1.239133 H -2.324789 -0.725930 -0.350523 H -1.764965 -1.273851 -1.932942 H -2.884269 -2.354086 -0.992220 C -3.648365 -0.638851 -1.947684 O -3.295860 0.509773 -2.426735 N -4.896765 -1.040362 -1.961578 H -5.102368 -1.950353 -1.531512 C -5.981657 -0.327809 -2.668683 H -6.683289 0.064455 -1.921928 H -5.516399 0.466224 -3.249650 H -6.486481 -0.966578 -3.367236 NMA-30water-NPT-pos-1_04359 FINAL SINGLE POINT ENERGY -248.229128703140 Magnitude (Debye) : 4.43591 C -2.582613 -1.351794 -1.240049 H -2.314863 -0.747521 -0.357902 H -1.754048 -1.271779 -1.914821 H -2.902902 -2.350719 -0.953627 C -3.638958 -0.631327 -1.953682 O -3.290526 0.513651 -2.427331 N -4.894324 -1.037303 -1.962570 H -5.100383 -1.945564 -1.566850 C -5.981201 -0.321773 -2.660167 H -6.701020 0.058075 -1.914331 H -5.506258 0.462420 -3.243610 H -6.492596 -0.963391 -3.344961 NMA-30water-NPT-pos-1_04360 FINAL SINGLE POINT ENERGY -248.230705469137 Magnitude (Debye) : 4.34844 C -2.578154 -1.350802 -1.240399 H -2.306120 -0.772737 -0.367872 H -1.736488 -1.275740 -1.897443 H -2.916532 -2.346882 -0.915974 C -3.629794 -0.621509 -1.960097 O -3.285508 0.516785 -2.427717 N -4.892069 -1.034389 -1.963818 H -5.100215 -1.941334 -1.602667 C -5.980272 -0.315628 -2.651003 H -6.714215 0.049853 -1.911089 H -5.499433 0.461461 -3.234451 H -6.500952 -0.966277 -3.324837 NMA-30water-NPT-pos-1_04361 FINAL SINGLE POINT ENERGY -248.231714114530 Magnitude (Debye) : 4.25278 C -2.574155 -1.350494 -1.240362 H -2.297626 -0.796742 -0.375352 H -1.712657 -1.286611 -1.881707 H -2.923885 -2.339604 -0.882230 C -3.621160 -0.609882 -1.966729 O -3.280761 0.519368 -2.427996 N -4.889757 -1.031188 -1.965452 H -5.102424 -1.942805 -1.636302 C -5.979031 -0.309527 -2.641294 H -6.721904 0.040673 -1.911694 H -5.496586 0.464223 -3.222789 H -6.510646 -0.974439 -3.307173 NMA-30water-NPT-pos-1_04362 FINAL SINGLE POINT ENERGY -248.232592544162 Magnitude (Debye) : 4.16199 C -2.570694 -1.351197 -1.240260 H -2.288268 -0.814914 -0.375473 H -1.684823 -1.304899 -1.867200 H -2.924561 -2.327684 -0.854770 C -3.613268 -0.597053 -1.973319 O -3.276208 0.521657 -2.428274 N -4.887175 -1.027450 -1.967497 H -5.106813 -1.952325 -1.666460 C -5.977612 -0.303751 -2.631304 H -6.724479 0.031838 -1.914333 H -5.498074 0.471380 -3.209473 H -6.519742 -0.985697 -3.291123 NMA-30water-NPT-pos-1_04363 FINAL SINGLE POINT ENERGY -248.233267667827 Magnitude (Debye) : 4.08450 C -2.567618 -1.352931 -1.240343 H -2.277517 -0.824470 -0.366083 H -1.656530 -1.330574 -1.852676 H -2.919195 -2.311942 -0.834954 C -3.606254 -0.583713 -1.979565 O -3.271744 0.523969 -2.428660 N -4.884173 -1.023238 -1.969847 H -5.112075 -1.967787 -1.693490 C -5.976077 -0.298622 -2.621382 H -6.723476 0.024839 -1.916244 H -5.504022 0.483222 -3.195375 H -6.525964 -0.997274 -3.275468 NMA-30water-NPT-pos-1_04364 FINAL SINGLE POINT ENERGY -248.233241279049 Magnitude (Debye) : 4.02382 C -2.564588 -1.355376 -1.240620 H -2.265972 -0.825370 -0.349236 H -1.631529 -1.362960 -1.836804 H -2.909410 -2.295048 -0.822897 C -3.600188 -0.570600 -1.985148 O -3.267252 0.526657 -2.429264 N -4.880672 -1.018842 -1.972335 H -5.116151 -1.983920 -1.718588 C -5.974414 -0.294394 -2.611870 H -6.720997 0.021028 -1.914388 H -5.514414 0.499506 -3.181185 H -6.527453 -1.006635 -3.259332 NMA-30water-NPT-pos-1_04365 FINAL SINGLE POINT ENERGY -248.232601679074 Magnitude (Debye) : 3.98074 C -2.561190 -1.357977 -1.240892 H -2.255131 -0.819728 -0.330142 H -1.612801 -1.400761 -1.818787 H -2.897597 -2.280969 -0.817502 C -3.595089 -0.558439 -1.989765 O -3.262618 0.530074 -2.430197 N -4.876623 -1.014572 -1.974808 H -5.116991 -1.995168 -1.742794 C -5.972587 -0.291176 -2.603016 H -6.718781 0.021202 -1.906390 H -5.529148 0.519402 -3.167280 H -6.523278 -1.012071 -3.242579 NMA-30water-NPT-pos-1_04366 FINAL SINGLE POINT ENERGY -248.232221689369 Magnitude (Debye) : 3.95517 C -2.557088 -1.360136 -1.240896 H -2.246654 -0.810453 -0.314669 H -1.601924 -1.442237 -1.798706 H -2.886457 -2.273869 -0.816869 C -3.590930 -0.547868 -1.993170 O -3.257755 0.534531 -2.431554 N -4.871984 -1.010614 -1.977176 H -5.113162 -1.997910 -1.766493 C -5.970603 -0.288884 -2.594896 H -6.717310 0.025261 -1.891406 H -5.548022 0.541575 -3.153710 H -6.513658 -1.012974 -3.225896 NMA-30water-NPT-pos-1_04367 FINAL SINGLE POINT ENERGY -248.232655617660 Magnitude (Debye) : 3.94716 C -2.552158 -1.361432 -1.240392 H -2.241764 -0.800204 -0.307372 H -1.598801 -1.485458 -1.777603 H -2.878322 -2.276453 -0.819137 C -3.587651 -0.539372 -1.995208 O -3.252621 0.540241 -2.433408 N -4.866707 -1.006964 -1.979421 H -5.104135 -1.991469 -1.789348 C -5.968557 -0.287252 -2.587403 H -6.715562 0.032137 -1.870403 H -5.570672 0.564390 -3.140304 H -6.499963 -1.009897 -3.210705 NMA-30water-NPT-pos-1_04368 FINAL SINGLE POINT ENERGY -248.233512603150 Magnitude (Debye) : 3.95806 C -2.546542 -1.361762 -1.239170 H -2.240983 -0.790879 -0.310617 H -1.601732 -1.528585 -1.757350 H -2.874532 -2.288477 -0.823320 C -3.585150 -0.533208 -1.995844 O -3.247235 0.547278 -2.435787 N -4.860745 -1.003415 -1.981594 H -5.090340 -1.978303 -1.810441 C -5.966607 -0.285888 -2.580283 H -6.711592 0.040065 -1.845665 H -5.596486 0.586201 -3.126829 H -6.484461 -1.004368 -3.198900 NMA-30water-NPT-pos-1_04369 FINAL SINGLE POINT ENERGY -248.233800149725 Magnitude (Debye) : 3.99205 C -2.540626 -1.361360 -1.237078 H -2.244055 -0.783366 -0.324338 H -1.607900 -1.570100 -1.740274 H -2.875272 -2.306570 -0.829489 C -3.583263 -0.529374 -1.995166 O -3.241669 0.555555 -2.438656 N -4.854047 -0.999601 -1.983790 H -5.073031 -1.963535 -1.828499 C -5.964909 -0.284373 -2.573234 H -6.703491 0.047031 -1.819890 H -5.624530 0.605640 -3.113164 H -6.469789 -0.998389 -3.192373 NMA-30water-NPT-pos-1_04370 FINAL SINGLE POINT ENERGY -248.233138310165 Magnitude (Debye) : 4.05546 C -2.534909 -1.360684 -1.234111 H -2.249922 -0.777373 -0.346024 H -1.614284 -1.608839 -1.728591 H -2.879918 -2.325601 -0.838194 C -3.581749 -0.527613 -1.993365 O -3.236033 0.564836 -2.441914 N -4.846568 -0.995103 -1.986114 H -5.053861 -1.953344 -1.842244 C -5.963578 -0.282383 -2.565991 H -6.690147 0.051209 -1.795358 H -5.653534 0.621856 -3.099408 H -6.458175 -0.993589 -3.192289 NMA-30water-NPT-pos-1_04371 FINAL SINGLE POINT ENERGY -248.231674468610 Magnitude (Debye) : 4.15185 C -2.529859 -1.360285 -1.230500 H -2.256776 -0.771345 -0.370966 H -1.618778 -1.643796 -1.723757 H -2.887550 -2.340508 -0.849729 C -3.580276 -0.527461 -1.990709 O -3.230440 0.574772 -2.445389 N -4.838309 -0.989660 -1.988637 H -5.034174 -1.951998 -1.850857 C -5.962675 -0.279789 -2.558420 H -6.671617 0.051253 -1.773406 H -5.681966 0.634619 -3.085917 H -6.450727 -0.990385 -3.198407 NMA-30water-NPT-pos-1_04372 FINAL SINGLE POINT ENERGY -248.229492129131 Magnitude (Debye) : 4.27610 C -2.525792 -1.360697 -1.226714 H -2.262325 -0.762798 -0.393148 H -1.620946 -1.673823 -1.726053 H -2.897339 -2.347631 -0.863718 C -3.578453 -0.528324 -1.987500 O -3.225000 0.584958 -2.448870 N -4.829356 -0.983360 -1.991374 H -5.014453 -1.959172 -1.854302 C -5.962207 -0.276688 -2.550558 H -6.649190 0.046472 -1.754176 H -5.708183 0.644292 -3.073255 H -6.447235 -0.987734 -3.208895 NMA-30water-NPT-pos-1_04373 FINAL SINGLE POINT ENERGY -248.226835021828 Magnitude (Debye) : 4.41381 C -2.522825 -1.362301 -1.223310 H -2.264424 -0.749474 -0.407249 H -1.621910 -1.697517 -1.734590 H -2.908776 -2.345354 -0.879046 C -3.575863 -0.529555 -1.984050 O -3.219801 0.594985 -2.452130 N -4.819878 -0.976625 -1.994285 H -4.994470 -1.970128 -1.853240 C -5.962120 -0.273343 -2.542592 H -6.625195 0.036884 -1.736637 H -5.730633 0.651650 -3.062041 H -6.446562 -0.983685 -3.220846 NMA-30water-NPT-pos-1_04374 FINAL SINGLE POINT ENERGY -248.224323315002 Magnitude (Debye) : 4.54552 C -2.520868 -1.365152 -1.220689 H -2.261898 -0.731102 -0.411133 H -1.623555 -1.713439 -1.747722 H -2.921803 -2.334314 -0.893964 C -3.572112 -0.530521 -1.980649 O -3.214908 0.604487 -2.454960 N -4.810076 -0.970000 -1.997316 H -4.973897 -1.978586 -1.848644 C -5.962284 -0.270073 -2.534799 H -6.602566 0.023115 -1.718914 H -5.748062 0.657595 -3.052727 H -6.447309 -0.976322 -3.231181 NMA-30water-NPT-pos-1_04375 FINAL SINGLE POINT ENERGY -248.222473449941 Magnitude (Debye) : 4.65323 C -2.519682 -1.368879 -1.218972 H -2.254946 -0.710320 -0.406818 H -1.627628 -1.720515 -1.763582 H -2.936884 -2.317286 -0.906298 C -3.566880 -0.530658 -1.977550 O -3.210367 0.613164 -2.457185 N -4.800147 -0.963948 -2.000426 H -4.952792 -1.979591 -1.841435 C -5.962527 -0.267138 -2.527449 H -6.584106 0.006128 -1.699040 H -5.759670 0.662847 -3.045376 H -6.448391 -0.964516 -3.237470 NMA-30water-NPT-pos-1_04376 FINAL SINGLE POINT ENERGY -248.221610767101 Magnitude (Debye) : 4.72430 C -2.518975 -1.372793 -1.218068 H -2.244766 -0.691694 -0.398926 H -1.635150 -1.718396 -1.780537 H -2.954893 -2.298559 -0.913792 C -3.559970 -0.529505 -1.974966 O -3.206212 0.620795 -2.458686 N -4.790266 -0.958731 -2.003607 H -4.931743 -1.970995 -1.832255 C -5.962698 -0.264660 -2.520705 H -6.571652 -0.013142 -1.676003 H -5.765200 0.667744 -3.039529 H -6.449354 -0.948312 -3.238440 NMA-30water-NPT-pos-1_04377 FINAL SINGLE POINT ENERGY -248.222026941047 Magnitude (Debye) : 4.75293 C -2.518514 -1.376144 -1.217811 H -2.232842 -0.679794 -0.392232 H -1.646169 -1.707653 -1.797473 H -2.976642 -2.282530 -0.914627 C -3.551342 -0.526724 -1.973063 O -3.202469 0.627242 -2.459403 N -4.780570 -0.954375 -2.006894 H -4.911791 -1.953861 -1.821329 C -5.962714 -0.262597 -2.514544 H -6.565497 -0.034022 -1.650545 H -5.764901 0.672229 -3.034250 H -6.450481 -0.928973 -3.234187 NMA-30water-NPT-pos-1_04378 FINAL SINGLE POINT ENERGY -248.223573975468 Magnitude (Debye) : 4.74024 C -2.518232 -1.378382 -1.218025 H -2.220414 -0.677790 -0.390076 H -1.659755 -1.689772 -1.813927 H -3.002039 -2.271796 -0.908068 C -3.541114 -0.522108 -1.971958 O -3.199144 0.632442 -2.459326 N -4.771145 -0.950680 -2.010364 H -4.894256 -1.932208 -1.808361 C -5.962542 -0.260776 -2.508742 H -6.564478 -0.056060 -1.625109 H -5.759417 0.676014 -3.028314 H -6.452697 -0.908759 -3.226093 NMA-30water-NPT-pos-1_04379 FINAL SINGLE POINT ENERGY -248.225787965044 Magnitude (Debye) : 4.69316 C -2.518263 -1.379310 -1.218528 H -2.208196 -0.686869 -0.393775 H -1.674208 -1.666971 -1.830060 H -3.029395 -2.265943 -0.894863 C -3.529546 -0.515589 -1.971702 O -3.196209 0.636402 -2.458479 N -4.762003 -0.947282 -2.014113 H -4.880466 -1.911900 -1.792553 C -5.962145 -0.258977 -2.502943 H -6.566616 -0.078781 -1.602902 H -5.749628 0.678817 -3.020486 H -6.457253 -0.890419 -3.216410 NMA-30water-NPT-pos-1_04380 FINAL SINGLE POINT ENERGY -248.228257988342 Magnitude (Debye) : 4.62171 C -2.518892 -1.379058 -1.219164 H -2.196238 -0.706130 -0.402532 H -1.687510 -1.641860 -1.846448 H -3.055599 -2.262123 -0.877088 C -3.517001 -0.507237 -1.972276 O -3.193593 0.639200 -2.456910 N -4.753098 -0.943826 -2.018227 H -4.871400 -1.898261 -1.772982 C -5.961449 -0.257028 -2.496790 H -6.569877 -0.101505 -1.586722 H -5.736512 0.680566 -3.009789 H -6.465175 -0.876396 -3.207464 NMA-30water-NPT-pos-1_04381 FINAL SINGLE POINT ENERGY -248.230563408220 Magnitude (Debye) : 4.53525 C -2.520428 -1.377961 -1.219887 H -2.183843 -0.732731 -0.413561 H -1.698009 -1.617019 -1.863643 H -3.077119 -2.256830 -0.857502 C -3.503916 -0.497269 -1.973584 O -3.191179 0.640988 -2.454688 N -4.744366 -0.940181 -2.022723 H -4.867304 -1.893086 -1.749350 C -5.960361 -0.254886 -2.490056 H -6.572742 -0.123306 -1.578109 H -5.721060 0.681496 -2.995695 H -6.476604 -0.867947 -3.200702 NMA-30water-NPT-pos-1_04382 FINAL SINGLE POINT ENERGY -248.232041997380 Magnitude (Debye) : 4.44046 C -2.523069 -1.376418 -1.220819 H -2.169612 -0.762391 -0.422566 H -1.705090 -1.594644 -1.881661 H -3.091120 -2.247519 -0.838828 C -3.490767 -0.486041 -1.975451 O -3.188812 0.642003 -2.451911 N -4.735755 -0.936530 -2.027515 H -4.867556 -1.893483 -1.722577 C -5.958804 -0.252677 -2.482724 H -6.574501 -0.143111 -1.576954 H -5.704228 0.682141 -2.978189 H -6.490395 -0.864680 -3.196123 NMA-30water-NPT-pos-1_04383 FINAL SINGLE POINT ENERGY -248.232411887865 Magnitude (Debye) : 4.34275 C -2.526809 -1.374747 -1.222226 H -2.151858 -0.790550 -0.425046 H -1.709420 -1.576376 -1.899686 H -3.096202 -2.233444 -0.823212 C -3.478041 -0.474046 -1.977631 O -3.186314 0.642568 -2.448711 N -4.727246 -0.933247 -2.032430 H -4.870887 -1.893785 -1.694617 C -5.956717 -0.250645 -2.474989 H -6.575331 -0.159837 -1.581499 H -5.686925 0.683241 -2.957719 H -6.504302 -0.864825 -3.192506 NMA-30water-NPT-pos-1_04384 FINAL SINGLE POINT ENERGY -248.232065014241 Magnitude (Debye) : 4.24806 C -2.531394 -1.373036 -1.224349 H -2.129535 -0.814097 -0.418470 H -1.712589 -1.563314 -1.916243 H -3.092711 -2.215883 -0.811882 C -3.466221 -0.461882 -1.979817 O -3.183501 0.643084 -2.445262 N -4.718858 -0.930693 -2.037273 H -4.875788 -1.888583 -1.667674 C -5.954044 -0.249065 -2.467185 H -6.576175 -0.172549 -1.588691 H -5.670021 0.685570 -2.935037 H -6.515672 -0.866031 -3.188234 NMA-30water-NPT-pos-1_04385 FINAL SINGLE POINT ENERGY -248.231358643514 Magnitude (Debye) : 4.16377 C -2.536317 -1.371060 -1.227241 H -2.103216 -0.832515 -0.404009 H -1.716408 -1.556119 -1.929700 H -3.082683 -2.197949 -0.804967 C -3.455762 -0.450216 -1.981677 O -3.180209 0.644004 -2.441780 N -4.710650 -0.929080 -2.041897 H -4.880883 -1.874727 -1.643440 C -5.950732 -0.248151 -2.459683 H -6.578348 -0.180589 -1.594940 H -5.654372 0.689727 -2.911014 H -6.522212 -0.866176 -3.182108 NMA-30water-NPT-pos-1_04386 FINAL SINGLE POINT ENERGY -248.230412862436 Magnitude (Debye) : 4.09718 C -2.540915 -1.368371 -1.230742 H -2.075188 -0.847380 -0.386129 H -1.722235 -1.555102 -1.938823 H -3.069382 -2.183932 -0.801593 C -3.447077 -0.439708 -1.982890 O -3.176315 0.645787 -2.438507 N -4.702717 -0.928426 -2.046236 H -4.885170 -1.852055 -1.622583 C -5.946753 -0.247991 -2.452780 H -6.582851 -0.183684 -1.597224 H -5.640833 0.695942 -2.886475 H -6.522519 -0.863892 -3.173820 NMA-30water-NPT-pos-1_04387 FINAL SINGLE POINT ENERGY -248.229689828061 Magnitude (Debye) : 4.05448 C -2.544544 -1.364528 -1.234568 H -2.048537 -0.860831 -0.370409 H -1.730568 -1.560293 -1.943175 H -3.056305 -2.177980 -0.800427 C -3.440501 -0.430914 -1.983191 O -3.171746 0.648827 -2.435673 N -4.695168 -0.928553 -2.050326 H -4.888166 -1.823355 -1.604485 C -5.942130 -0.248519 -2.446592 H -6.589631 -0.181996 -1.594158 H -5.630216 0.703996 -2.862098 H -6.516317 -0.858781 -3.164072 NMA-30water-NPT-pos-1_04388 FINAL SINGLE POINT ENERGY -248.229498268278 Magnitude (Debye) : 4.04029 C -2.546767 -1.359325 -1.238378 H -2.026077 -0.874394 -0.361503 H -1.740915 -1.571503 -1.943282 H -3.045877 -2.182252 -0.800634 C -3.436245 -0.424192 -1.982406 O -3.166479 0.653380 -2.433451 N -4.688089 -0.929128 -2.054285 H -4.889963 -1.793700 -1.587249 C -5.936930 -0.249528 -2.441012 H -6.597269 -0.176124 -1.586389 H -5.623197 0.713273 -2.838403 H -6.504456 -0.851425 -3.154477 NMA-30water-NPT-pos-1_04389 FINAL SINGLE POINT ENERGY -248.229959730601 Magnitude (Debye) : 4.05743 C -2.547443 -1.352917 -1.241785 H -2.009681 -0.888550 -0.362110 H -1.751962 -1.588365 -1.940531 H -3.038627 -2.195648 -0.802617 C -3.434355 -0.419620 -1.980476 O -3.160534 0.659507 -2.431913 N -4.681525 -0.929771 -2.058268 H -4.891024 -1.768813 -1.568289 C -5.931215 -0.250704 -2.435748 H -6.603379 -0.167060 -1.576050 H -5.620177 0.722926 -2.815803 H -6.488691 -0.843169 -3.147261 NMA-30water-NPT-pos-1_04390 FINAL SINGLE POINT ENERGY -248.230890329496 Magnitude (Debye) : 4.10604 C -2.546686 -1.345781 -1.244436 H -1.999966 -0.902723 -0.372645 H -1.762031 -1.610327 -1.936799 H -3.033487 -2.214206 -0.807827 C -3.434703 -0.416985 -1.977467 O -3.153974 0.667059 -2.431019 N -4.675509 -0.930234 -2.062360 H -4.891639 -1.752517 -1.545689 C -5.925015 -0.251700 -2.430438 H -6.605454 -0.156099 -1.565718 H -5.621176 0.732107 -2.794690 H -6.471214 -0.835660 -3.144721 NMA-30water-NPT-pos-1_04391 FINAL SINGLE POINT ENERGY -248.231616298960 Magnitude (Debye) : 4.18216 C -2.544748 -1.338575 -1.246146 H -1.996125 -0.915389 -0.391174 H -1.769751 -1.636541 -1.933860 H -3.028842 -2.232834 -0.817815 C -3.436994 -0.415822 -1.973554 O -3.146904 0.675711 -2.430630 N -4.670103 -0.930538 -2.066482 H -4.891385 -1.744737 -1.519668 C -5.918340 -0.252222 -2.424792 H -6.601649 -0.144694 -1.557488 H -5.625773 0.740183 -2.775513 H -6.453953 -0.830141 -3.148425 NMA-30water-NPT-pos-1_04392 FINAL SINGLE POINT ENERGY -248.231358749525 Magnitude (Debye) : 4.27756 C -2.541917 -1.331988 -1.247020 H -1.995877 -0.924234 -0.413539 H -1.774650 -1.665683 -1.932790 H -3.023437 -2.247046 -0.833378 C -3.440800 -0.415510 -1.968991 O -3.139462 0.685022 -2.430544 N -4.665410 -0.930945 -2.070384 H -4.889144 -1.741981 -1.492773 C -5.911221 -0.252112 -2.418705 H -6.591253 -0.134303 -1.552410 H -5.633139 0.746886 -2.758794 H -6.437916 -0.826787 -3.158416 NMA-30water-NPT-pos-1_04393 FINAL SINGLE POINT ENERGY -248.229851202211 Magnitude (Debye) : 4.38088 C -2.538457 -1.326645 -1.247471 H -1.995793 -0.926542 -0.434037 H -1.777317 -1.695830 -1.933700 H -3.016836 -2.253992 -0.854154 C -3.445609 -0.415381 -1.964069 O -3.131817 0.694510 -2.430538 N -4.661545 -0.931790 -2.073750 H -4.883708 -1.739726 -1.468596 C -5.903727 -0.251371 -2.412314 H -6.574879 -0.126217 -1.550252 H -5.642145 0.752345 -2.745095 H -6.423016 -0.824546 -3.172971 NMA-30water-NPT-pos-1_04394 FINAL SINGLE POINT ENERGY -248.228030252373 Magnitude (Debye) : 4.47906 C -2.534563 -1.322998 -1.248064 H -1.992411 -0.920036 -0.447235 H -1.778995 -1.724573 -1.935943 H -3.009532 -2.252872 -0.878611 C -3.450880 -0.414809 -1.959092 O -3.124166 0.703710 -2.430411 N -4.658599 -0.933323 -2.076318 H -4.874408 -1.734598 -1.450232 C -5.895966 -0.250119 -2.405975 H -6.554400 -0.121434 -1.549534 H -5.651516 0.756982 -2.734928 H -6.408489 -0.821610 -3.189140 NMA-30water-NPT-pos-1_04395 FINAL SINGLE POINT ENERGY -248.226702513050 Magnitude (Debye) : 4.55883 C -2.530273 -1.321195 -1.249248 H -1.984059 -0.904118 -0.450633 H -1.780917 -1.749355 -1.938608 H -3.002883 -2.244978 -0.904226 C -3.456095 -0.413283 -1.954343 O -3.116726 0.712224 -2.430006 N -4.656615 -0.935640 -2.077957 H -4.861406 -1.725401 -1.439304 C -5.888049 -0.248515 -2.400166 H -6.532611 -0.120573 -1.547868 H -5.660003 0.761298 -2.728624 H -6.393567 -0.816183 -3.203734 NMA-30water-NPT-pos-1_04396 FINAL SINGLE POINT ENERGY -248.225743885076 Magnitude (Debye) : 4.60908 C -2.525426 -1.321003 -1.251170 H -1.971994 -0.880651 -0.446142 H -1.783748 -1.767928 -1.941000 H -2.998895 -2.233406 -0.927827 C -3.460798 -0.410436 -1.950066 O -3.109719 0.719735 -2.429219 N -4.655562 -0.938654 -2.078686 H -4.845698 -1.713313 -1.435550 C -5.880089 -0.246682 -2.395359 H -6.512524 -0.123895 -1.542736 H -5.666523 0.765636 -2.726186 H -6.377975 -0.807110 -3.214215 NMA-30water-NPT-pos-1_04397 FINAL SINGLE POINT ENERGY -248.224801501201 Magnitude (Debye) : 4.62315 C -2.519753 -1.321879 -1.253700 H -1.959608 -0.853409 -0.438767 H -1.787345 -1.778743 -1.942930 H -2.999738 -2.222184 -0.946153 C -3.464603 -0.406061 -1.946449 O -3.103344 0.726014 -2.427984 N -4.655310 -0.942107 -2.078674 H -4.828921 -1.701596 -1.436820 C -5.872196 -0.244659 -2.391866 H -6.496415 -0.131394 -1.532615 H -5.670232 0.770027 -2.727183 H -6.362145 -0.794198 -3.219251 NMA-30water-NPT-pos-1_04398 FINAL SINGLE POINT ENERGY -248.224220350236 Magnitude (Debye) : 4.60143 C -2.513074 -1.323188 -1.256581 H -1.950587 -0.826672 -0.433886 H -1.790795 -1.781197 -1.944811 H -3.006898 -2.214676 -0.956602 C -3.467208 -0.400119 -1.943606 O -3.097752 0.730918 -2.426259 N -4.655621 -0.945617 -2.078175 H -4.812976 -1.694716 -1.439676 C -5.864501 -0.242386 -2.389731 H -6.485057 -0.142888 -1.517922 H -5.670536 0.774189 -2.730722 H -6.347203 -0.778279 -3.218954 NMA-30water-NPT-pos-1_04399 FINAL SINGLE POINT ENERGY -248.224608742814 Magnitude (Debye) : 4.54931 C -2.505442 -1.324439 -1.259526 H -1.947530 -0.804020 -0.435310 H -1.792649 -1.775705 -1.947554 H -3.020199 -2.211860 -0.957949 C -3.468396 -0.392731 -1.941580 O -3.093035 0.734383 -2.424016 N -4.656185 -0.948802 -2.077431 H -4.799485 -1.696576 -1.440861 C -5.857134 -0.239736 -2.388704 H -6.477658 -0.157991 -1.501090 H -5.667073 0.777671 -2.735564 H -6.334820 -0.761053 -3.214823 NMA-30water-NPT-pos-1_04400 FINAL SINGLE POINT ENERGY -248.225938317575 Magnitude (Debye) : 4.47467 C -2.497183 -1.325394 -1.262276 H -1.951428 -0.787697 -0.444569 H -1.791307 -1.763533 -1.952319 H -3.037393 -2.211796 -0.950596 C -3.468049 -0.384171 -1.940338 O -3.089220 0.736425 -2.421241 N -4.656668 -0.951438 -2.076535 H -4.789309 -1.708326 -1.439228 C -5.850205 -0.236571 -2.388339 H -6.472521 -0.176003 -1.485651 H -5.659677 0.780078 -2.740324 H -6.326889 -0.744703 -3.209334 NMA-30water-NPT-pos-1_04401 FINAL SINGLE POINT ENERGY -248.227472122108 Magnitude (Debye) : 4.38548 C -2.488812 -1.326048 -1.264664 H -1.961580 -0.778335 -0.460821 H -1.785520 -1.746416 -1.960094 H -3.054752 -2.210798 -0.936239 C -3.466155 -0.374850 -1.939784 O -3.086282 0.737143 -2.417943 N -4.656762 -0.953537 -2.075386 H -4.782456 -1.727459 -1.436522 C -5.843783 -0.232813 -2.388157 H -6.467916 -0.195855 -1.474983 H -5.648365 0.781270 -2.743713 H -6.325004 -0.731271 -3.205087 NMA-30water-NPT-pos-1_04402 FINAL SINGLE POINT ENERGY -248.228557500900 Magnitude (Debye) : 4.28952 C -2.480898 -1.326535 -1.266708 H -1.975699 -0.774820 -0.480971 H -1.774914 -1.726053 -1.971191 H -3.068263 -2.205282 -0.917223 C -3.462813 -0.365293 -1.939777 O -3.084155 0.736718 -2.414168 N -4.656210 -0.955264 -2.073781 H -4.778412 -1.749159 -1.436200 C -5.837928 -0.228503 -2.387820 H -6.462724 -0.216172 -1.471335 H -5.633360 0.781457 -2.744728 H -6.329804 -0.721920 -3.203710 NMA-30water-NPT-pos-1_04403 FINAL SINGLE POINT ENERGY -248.229073404799 Magnitude (Debye) : 4.19429 C -2.473943 -1.327063 -1.268663 H -1.990218 -0.774393 -0.500086 H -1.760302 -1.703745 -1.984882 H -3.074719 -2.193097 -0.895953 C -3.458227 -0.356123 -1.940145 O -3.082753 0.735408 -2.410013 N -4.654825 -0.956800 -2.071558 H -4.776528 -1.768578 -1.441497 C -5.832720 -0.223821 -2.387242 H -6.456759 -0.235432 -1.475324 H -5.615107 0.781168 -2.742771 H -6.340534 -0.716489 -3.205132 NMA-30water-NPT-pos-1_04404 FINAL SINGLE POINT ENERGY -248.229421608557 Magnitude (Debye) : 4.10712 C -2.468282 -1.327818 -1.270954 H -2.001127 -0.773366 -0.512603 H -1.743546 -1.680339 -1.999454 H -3.072412 -2.174111 -0.874455 C -3.452688 -0.348017 -1.940702 O -3.081988 0.733544 -2.405623 N -4.652508 -0.958230 -2.068687 H -4.776243 -1.782503 -1.454149 C -5.828268 -0.219048 -2.386593 H -6.450827 -0.252154 -1.485830 H -5.594285 0.781101 -2.737649 H -6.355138 -0.713624 -3.207767 NMA-30water-NPT-pos-1_04405 FINAL SINGLE POINT ENERGY -248.229987300084 Magnitude (Debye) : 4.03473 C -2.463988 -1.328805 -1.273982 H -2.005461 -0.768753 -0.514636 H -1.726975 -1.656448 -2.012694 H -3.061431 -2.150293 -0.854054 C -3.446540 -0.341668 -1.941255 O -3.081774 0.731503 -2.401185 N -4.649248 -0.959502 -2.065285 H -4.777163 -1.790114 -1.473970 C -5.824659 -0.214489 -2.386215 H -6.446550 -0.265074 -1.500227 H -5.571784 0.781923 -2.729496 H -6.370861 -0.711393 -3.209463 NMA-30water-NPT-pos-1_04406 FINAL SINGLE POINT ENERGY -248.230465798787 Magnitude (Debye) : 3.98381 C -2.460812 -1.329701 -1.277892 H -2.002681 -0.760011 -0.506228 H -1.712674 -1.632709 -2.022537 H -3.043611 -2.125454 -0.835139 C -3.440133 -0.337713 -1.941614 O -3.082028 0.729664 -2.396894 N -4.645103 -0.960410 -2.061596 H -4.779082 -1.793133 -1.498963 C -5.821906 -0.210392 -2.386484 H -6.445917 -0.273264 -1.515015 H -5.548657 0.784059 -2.718636 H -6.384963 -0.707978 -3.208499 NMA-30water-NPT-pos-1_04407 FINAL SINGLE POINT ENERGY -248.230283664880 Magnitude (Debye) : 3.96116 C -2.458242 -1.329875 -1.282517 H -1.994675 -0.749221 -0.491394 H -1.701921 -1.609924 -2.027626 H -3.022025 -2.104525 -0.817168 C -3.433764 -0.336657 -1.941607 O -3.082663 0.728357 -2.392913 N -4.640161 -0.960627 -2.057930 H -4.781969 -1.795387 -1.525868 C -5.819919 -0.206902 -2.387668 H -6.450529 -0.276150 -1.526881 H -5.526051 0.787563 -2.705461 H -6.395282 -0.702143 -3.204208 NMA-30water-NPT-pos-1_04408 FINAL SINGLE POINT ENERGY -248.229937198906 Magnitude (Debye) : 3.97223 C -2.455713 -1.328627 -1.287484 H -1.984451 -0.739568 -0.475890 H -1.694894 -1.589093 -2.027650 H -2.999895 -2.092170 -0.799196 C -3.427644 -0.338793 -1.941107 O -3.083595 0.727812 -2.389342 N -4.634534 -0.959801 -2.054570 H -4.785844 -1.801403 -1.551291 C -5.818535 -0.204047 -2.389807 H -6.460764 -0.273443 -1.533898 H -5.505125 0.792108 -2.690368 H -6.400559 -0.693473 -3.197178 NMA-30water-NPT-pos-1_04409 FINAL SINGLE POINT ENERGY -248.230307732372 Magnitude (Debye) : 4.01786 C -2.452829 -1.325479 -1.292308 H -1.974800 -0.733700 -0.464839 H -1.690636 -1.571346 -2.023442 H -2.979192 -2.090959 -0.780948 C -3.421888 -0.344146 -1.940057 O -3.084754 0.728119 -2.386194 N -4.628372 -0.957729 -2.051663 H -4.790461 -1.814018 -1.573219 C -5.817561 -0.201750 -2.392664 H -6.475341 -0.265085 -1.536189 H -5.486965 0.797125 -2.673775 H -6.400590 -0.682414 -3.189183 NMA-30water-NPT-pos-1_04410 FINAL SINGLE POINT ENERGY -248.231116352672 Magnitude (Debye) : 4.09197 C -2.449463 -1.320361 -1.296430 H -1.967619 -0.732940 -0.461484 H -1.687304 -1.557827 -2.016789 H -2.959872 -2.100252 -0.763736 C -3.416524 -0.352451 -1.938501 O -3.086093 0.729221 -2.383407 N -4.621890 -0.954506 -2.049170 H -4.794986 -1.832440 -1.591914 C -5.816800 -0.199853 -2.395776 H -6.491625 -0.251299 -1.535611 H -5.472477 0.802014 -2.656172 H -6.396185 -0.670155 -3.182913 NMA-30water-NPT-pos-1_04411 FINAL SINGLE POINT ENERGY -248.231606122057 Magnitude (Debye) : 4.18338 C -2.445702 -1.313595 -1.299308 H -1.963690 -0.737118 -0.466814 H -1.682754 -1.549492 -2.009915 H -2.940418 -2.116724 -0.750297 C -3.411525 -0.363179 -1.936577 O -3.087595 0.730926 -2.380859 N -4.615378 -0.950497 -2.046915 H -4.798050 -1.852631 -1.609316 C -5.816056 -0.198151 -2.398589 H -6.506516 -0.232698 -1.534775 H -5.462290 0.806364 -2.638187 H -6.388842 -0.658291 -3.181404 NMA-30water-NPT-pos-1_04412 FINAL SINGLE POINT ENERGY -248.231568937708 Magnitude (Debye) : 4.28065 C -2.441691 -1.305785 -1.300582 H -1.962620 -0.744625 -0.479514 H -1.675394 -1.546845 -2.004686 H -2.919084 -2.136023 -0.743694 C -3.406841 -0.375605 -1.934514 O -3.089275 0.732955 -2.378401 N -4.609176 -0.946180 -2.044702 H -4.798220 -1.869624 -1.627610 C -5.815164 -0.196439 -2.400624 H -6.517358 -0.210346 -1.536044 H -5.456676 0.810104 -2.620609 H -6.380100 -0.648262 -3.187137 NMA-30water-NPT-pos-1_04413 FINAL SINGLE POINT ENERGY -248.231330542546 Magnitude (Debye) : 4.37450 C -2.437517 -1.297689 -1.300219 H -1.962829 -0.752566 -0.496090 H -1.664948 -1.549701 -2.001897 H -2.894841 -2.154283 -0.746207 C -3.402434 -0.388894 -1.932601 O -3.091177 0.734989 -2.375892 N -4.603636 -0.941980 -2.042404 H -4.794508 -1.879732 -1.648150 C -5.814039 -0.194577 -2.401622 H -6.522565 -0.185709 -1.540888 H -5.455524 0.813555 -2.604381 H -6.370750 -0.640723 -3.200995 NMA-30water-NPT-pos-1_04414 FINAL SINGLE POINT ENERGY -248.230932811334 Magnitude (Debye) : 4.45788 C -2.433156 -1.290118 -1.298544 H -1.961807 -0.757192 -0.511429 H -1.652615 -1.557088 -2.001061 H -2.867709 -2.168949 -0.758732 C -3.398291 -0.402197 -1.931149 O -3.093358 0.736716 -2.373219 N -4.599077 -0.938171 -2.039989 H -4.786671 -1.881725 -1.671101 C -5.812692 -0.192521 -2.401624 H -6.521910 -0.160514 -1.549565 H -5.458353 0.817341 -2.590528 H -6.360419 -0.635230 -3.221698 NMA-30water-NPT-pos-1_04415 FINAL SINGLE POINT ENERGY -248.230390217349 Magnitude (Debye) : 4.52473 C -2.428474 -1.283782 -1.296094 H -1.956955 -0.754949 -0.520328 H -1.640473 -1.567374 -2.000845 H -2.838703 -2.179091 -0.780608 C -3.394426 -0.414724 -1.930451 O -3.095876 0.737874 -2.370302 N -4.595748 -0.934836 -2.037507 H -4.775293 -1.877183 -1.695506 C -5.811172 -0.190299 -2.400941 H -6.516542 -0.136558 -1.561042 H -5.464377 0.822184 -2.580039 H -6.347868 -0.630508 -3.246168 NMA-30water-NPT-pos-1_04416 FINAL SINGLE POINT ENERGY -248.229730006099 Magnitude (Debye) : 4.56974 C -2.423194 -1.279112 -1.293364 H -1.947039 -0.744086 -0.519892 H -1.630535 -1.578556 -1.999772 H -2.809614 -2.185453 -0.809706 C -3.390853 -0.425800 -1.930738 O -3.098763 0.738262 -2.367088 N -4.593778 -0.931857 -2.035064 H -4.761674 -1.870224 -1.719585 C -5.809476 -0.187964 -2.400041 H -6.508749 -0.115493 -1.573178 H -5.472611 0.828608 -2.573716 H -6.331730 -0.625055 -3.270589 NMA-30water-NPT-pos-1_04417 FINAL SINGLE POINT ENERGY -248.228909833311 Magnitude (Debye) : 4.58898 C -2.416906 -1.276120 -1.290600 H -1.933276 -0.725806 -0.511159 H -1.623990 -1.588601 -1.996838 H -2.782708 -2.190283 -0.842729 C -3.387575 -0.434901 -1.932151 O -3.102006 0.737755 -2.363537 N -4.593169 -0.928993 -2.032762 H -4.747477 -1.866312 -1.741312 C -5.807493 -0.185531 -2.399412 H -6.501411 -0.098663 -1.583260 H -5.482007 0.836679 -2.572021 H -6.311188 -0.617732 -3.291533 NMA-30water-NPT-pos-1_04418 FINAL SINGLE POINT ENERGY -248.228243710032 Magnitude (Debye) : 4.58014 C -2.409171 -1.274461 -1.287795 H -1.918895 -0.703778 -0.498266 H -1.620821 -1.595759 -1.991858 H -2.760311 -2.196712 -0.875831 C -3.384570 -0.441681 -1.934726 O -3.105550 0.736303 -2.359621 N -4.593819 -0.926033 -2.030650 H -4.734190 -1.869841 -1.759247 C -5.805037 -0.182951 -2.399428 H -6.497125 -0.087038 -1.588953 H -5.491578 0.845891 -2.574962 H -6.286336 -0.608091 -3.306740 NMA-30water-NPT-pos-1_04419 FINAL SINGLE POINT ENERGY -248.228250815789 Magnitude (Debye) : 4.54184 C -2.399707 -1.273648 -1.284817 H -1.907612 -0.682518 -0.486050 H -1.619794 -1.598803 -1.985558 H -2.744225 -2.207447 -0.905530 C -3.381810 -0.445987 -1.938399 O -3.109304 0.733934 -2.355326 N -4.595567 -0.922989 -2.028674 H -4.722668 -1.881525 -1.773211 C -5.801935 -0.180104 -2.400240 H -6.497261 -0.081265 -1.589363 H -5.500484 0.855275 -2.582052 H -6.258259 -0.596502 -3.315538 NMA-30water-NPT-pos-1_04420 FINAL SINGLE POINT ENERGY -248.228941325387 Magnitude (Debye) : 4.47414 C -2.388525 -1.273310 -1.281509 H -1.902321 -0.665912 -0.478124 H -1.618746 -1.597166 -1.979412 H -2.735144 -2.223160 -0.929578 C -3.379277 -0.447868 -1.943017 O -3.113157 0.730750 -2.350663 N -4.598218 -0.920136 -2.026698 H -4.713149 -1.897864 -1.784184 C -5.798103 -0.176815 -2.401733 H -6.501485 -0.081726 -1.585572 H -5.508057 0.863696 -2.592361 H -6.228919 -0.584112 -3.318969 NMA-30water-NPT-pos-1_04421 FINAL SINGLE POINT ENERGY -248.229917868026 Magnitude (Debye) : 4.38041 C -2.375955 -1.273332 -1.277771 H -1.904460 -0.656424 -0.476055 H -1.615127 -1.590903 -1.975235 H -2.732414 -2.241758 -0.947240 C -3.376984 -0.447561 -1.948361 O -3.116997 0.726928 -2.345679 N -4.601546 -0.917870 -2.024564 H -4.705636 -1.913259 -1.793559 C -5.793579 -0.172900 -2.403585 H -6.508074 -0.088502 -1.580233 H -5.513792 0.870214 -2.604649 H -6.200862 -0.572651 -3.319551 NMA-30water-NPT-pos-1_04422 FINAL SINGLE POINT ENERGY -248.231096708995 Magnitude (Debye) : 4.26869 C -2.362561 -1.273846 -1.273642 H -1.913849 -0.654742 -0.479188 H -1.606768 -1.580475 -1.974545 H -2.734311 -2.259232 -0.958916 C -3.374990 -0.445475 -1.954169 O -3.120726 0.722716 -2.340467 N -4.605298 -0.916524 -2.022155 H -4.700230 -1.922759 -1.802442 C -5.788498 -0.168226 -2.405401 H -6.514782 -0.101268 -1.576543 H -5.517316 0.874381 -2.617552 H -6.176707 -0.564019 -3.320539 NMA-30water-NPT-pos-1_04423 FINAL SINGLE POINT ENERGY -248.232448143804 Magnitude (Debye) : 4.15026 C -2.349005 -1.275139 -1.269397 H -1.928770 -0.659657 -0.484743 H -1.592641 -1.566422 -1.977887 H -2.738633 -2.271362 -0.965540 C -3.373390 -0.442160 -1.960148 O -3.124264 0.718425 -2.335161 N -4.609214 -0.916247 -2.019416 H -4.697236 -1.923797 -1.811328 C -5.783073 -0.162777 -2.406890 H -6.519690 -0.119238 -1.577209 H -5.518369 0.876383 -2.629781 H -6.158484 -0.559679 -3.324631 NMA-30water-NPT-pos-1_04424 FINAL SINGLE POINT ENERGY -248.233765379603 Magnitude (Debye) : 4.03761 C -2.335911 -1.277548 -1.265557 H -1.946345 -0.668255 -0.488210 H -1.573269 -1.549130 -1.984425 H -2.743263 -2.275146 -0.968153 C -3.372296 -0.438269 -1.965992 O -3.127544 0.714417 -2.329922 N -4.613038 -0.916962 -2.016364 H -4.697129 -1.916827 -1.820060 C -5.777561 -0.156696 -2.407989 H -6.521732 -0.141206 -1.583798 H -5.516805 0.876991 -2.640270 H -6.147056 -0.560054 -3.332659 NMA-30water-NPT-pos-1_04425 FINAL SINGLE POINT ENERGY -248.234687546605 Magnitude (Debye) : 3.94305 C -2.323758 -1.281325 -1.262786 H -1.963390 -0.676807 -0.484557 H -1.550493 -1.528847 -1.992104 H -2.746576 -2.269557 -0.967674 C -3.371807 -0.434497 -1.971387 O -3.130499 0.711075 -2.324917 N -4.616519 -0.918370 -2.013065 H -4.700452 -1.905281 -1.827910 C -5.772206 -0.150275 -2.408900 H -6.520888 -0.165679 -1.596466 H -5.512594 0.877333 -2.648245 H -6.141950 -0.564317 -3.343177 NMA-30water-NPT-pos-1_04426 FINAL SINGLE POINT ENERGY -248.235178418384 Magnitude (Debye) : 3.87758 C -2.312802 -1.286453 -1.261651 H -1.977673 -0.682530 -0.470478 H -1.526770 -1.505880 -1.998304 H -2.747699 -2.255805 -0.964761 C -3.371976 -0.431510 -1.976032 O -3.133059 0.708765 -2.320287 N -4.619422 -0.920011 -2.009620 H -4.707703 -1.894702 -1.833789 C -5.767176 -0.143890 -2.410001 H -6.518152 -0.191042 -1.613990 H -5.505850 0.878558 -2.653211 H -6.141704 -0.570715 -3.353282 NMA-30water-NPT-pos-1_04427 FINAL SINGLE POINT ENERGY -248.235280766523 Magnitude (Debye) : 3.85028 C -2.303045 -1.292508 -1.262377 H -1.988787 -0.685259 -0.446546 H -1.504382 -1.480802 -2.000619 H -2.746658 -2.237258 -0.959724 C -3.372791 -0.429867 -1.979656 O -3.135150 0.707782 -2.316133 N -4.621544 -0.921418 -2.006124 H -4.719169 -1.890595 -1.836672 C -5.762526 -0.137906 -2.411712 H -6.515289 -0.215735 -1.634079 H -5.496868 0.881486 -2.654870 H -6.144418 -0.577175 -3.359989 NMA-30water-NPT-pos-1_04428 FINAL SINGLE POINT ENERGY -248.234699289986 Magnitude (Debye) : 3.86444 C -2.294325 -1.298706 -1.264806 H -1.997825 -0.687363 -0.417196 H -1.484864 -1.454520 -1.997492 H -2.744296 -2.218873 -0.952527 C -3.374167 -0.429942 -1.982050 O -3.136714 0.708299 -2.312502 N -4.622743 -0.922346 -2.002630 H -4.734676 -1.895409 -1.836100 C -5.758205 -0.132608 -2.414377 H -6.514323 -0.238371 -1.653979 H -5.486148 0.886350 -2.653036 H -6.148235 -0.581864 -3.361327 NMA-30water-NPT-pos-1_04429 FINAL SINGLE POINT ENERGY -248.233444520874 Magnitude (Debye) : 3.91582 C -2.286477 -1.304162 -1.268533 H -2.006289 -0.692055 -0.388526 H -1.468702 -1.428230 -1.988555 H -2.741810 -2.205910 -0.943037 C -3.375954 -0.431880 -1.983086 O -3.137720 0.710335 -2.309387 N -4.622979 -0.922891 -1.999136 H -4.753378 -1.906891 -1.832416 C -5.754127 -0.128163 -2.418165 H -6.516793 -0.257751 -1.671285 H -5.474393 0.892750 -2.647587 H -6.151665 -0.583545 -3.356892 NMA-30water-NPT-pos-1_04430 FINAL SINGLE POINT ENERGY -248.231948078537 Magnitude (Debye) : 3.99322 C -2.279486 -1.308203 -1.273052 H -2.015260 -0.701747 -0.365949 H -1.455264 -1.403271 -1.974711 H -2.739879 -2.202034 -0.931572 C -3.377951 -0.435575 -1.982732 O -3.138185 0.713748 -2.306740 N -4.622330 -0.923402 -1.995610 H -4.773811 -1.919542 -1.826488 C -5.750237 -0.124627 -2.423021 H -6.523065 -0.272783 -1.684665 H -5.462448 0.899815 -2.638489 H -6.153777 -0.581764 -3.347962 NMA-30water-NPT-pos-1_04431 FINAL SINGLE POINT ENERGY -248.230608584056 Magnitude (Debye) : 4.08296 C -2.273564 -1.310561 -1.277839 H -2.025132 -0.717335 -0.352908 H -1.442971 -1.380936 -1.957902 H -2.737917 -2.207847 -0.919450 C -3.379926 -0.440707 -1.981044 O -3.138172 0.718250 -2.304482 N -4.620972 -0.924260 -1.992027 H -4.794248 -1.927657 -1.819206 C -5.746542 -0.121969 -2.428657 H -6.532089 -0.282440 -1.694099 H -5.451194 0.906499 -2.625864 H -6.154285 -0.576876 -3.337309 NMA-30water-NPT-pos-1_04432 FINAL SINGLE POINT ENERGY -248.229562004491 Magnitude (Debye) : 4.17275 C -2.269099 -1.311381 -1.282431 H -2.035662 -0.738110 -0.350431 H -1.429835 -1.362279 -1.940563 H -2.734139 -2.221033 -0.909014 C -3.381637 -0.446798 -1.978145 O -3.137780 0.723456 -2.302524 N -4.619142 -0.925721 -1.988397 H -4.813111 -1.927583 -1.811143 C -5.743096 -0.120103 -2.434615 H -6.541804 -0.285851 -1.700548 H -5.441409 0.911889 -2.610055 H -6.153500 -0.569901 -3.328694 NMA-30water-NPT-pos-1_04433 FINAL SINGLE POINT ENERGY -248.228843182391 Magnitude (Debye) : 4.25454 C -2.266492 -1.311083 -1.286543 H -2.046100 -0.761925 -0.357027 H -1.414347 -1.347982 -1.924824 H -2.726405 -2.237876 -0.903036 C -3.382848 -0.453292 -1.974210 O -3.137128 0.728935 -2.300771 N -4.617095 -0.927840 -1.984771 H -4.829302 -1.918650 -1.802410 C -5.739960 -0.118918 -2.440382 H -6.549888 -0.282504 -1.705361 H -5.433650 0.915431 -2.591668 H -6.152053 -0.562125 -3.325948 NMA-30water-NPT-pos-1_04434 FINAL SINGLE POINT ENERGY -248.228358936461 Magnitude (Debye) : 4.32522 C -2.265990 -1.310206 -1.290176 H -2.055322 -0.785485 -0.368816 H -1.396395 -1.338293 -1.911800 H -2.713129 -2.254857 -0.903949 C -3.383351 -0.459623 -1.969430 O -3.136331 0.734255 -2.299132 N -4.615048 -0.930458 -1.981236 H -4.842397 -1.903251 -1.792605 C -5.737171 -0.118324 -2.445528 H -6.554458 -0.272435 -1.709748 H -5.428146 0.917037 -2.571557 H -6.150378 -0.554488 -3.331699 NMA-30water-NPT-pos-1_04435 FINAL SINGLE POINT ENERGY -248.228050613467 Magnitude (Debye) : 4.38537 C -2.267586 -1.309278 -1.293618 H -2.062030 -0.804935 -0.380237 H -1.377591 -1.333044 -1.901401 H -2.693757 -2.269588 -0.913325 C -3.382978 -0.465262 -1.964000 O -3.135478 0.739020 -2.297515 N -4.613141 -0.933239 -1.977907 H -4.852699 -1.886281 -1.780841 C -5.734744 -0.118287 -2.449814 H -6.554515 -0.256312 -1.714464 H -5.424769 0.917080 -2.550760 H -6.148231 -0.547058 -3.346289 NMA-30water-NPT-pos-1_04436 FINAL SINGLE POINT ENERGY -248.228204112713 Magnitude (Debye) : 4.43622 C -2.271029 -1.308692 -1.297278 H -2.065139 -0.816965 -0.385836 H -1.360716 -1.331682 -1.892771 H -2.668853 -2.281132 -0.931645 C -3.381624 -0.469758 -1.958108 O -3.134629 0.742892 -2.295829 N -4.611432 -0.935766 -1.974902 H -4.860998 -1.873605 -1.765951 C -5.732660 -0.118824 -2.453237 H -6.550150 -0.235399 -1.719659 H -5.423050 0.916252 -2.530414 H -6.144603 -0.538970 -3.367578 NMA-30water-NPT-pos-1_04437 FINAL SINGLE POINT ENERGY -248.229159763909 Magnitude (Debye) : 4.47583 C -2.275873 -1.308594 -1.301423 H -2.064302 -0.820214 -0.382855 H -1.348666 -1.333302 -1.884976 H -2.639963 -2.290008 -0.958267 C -3.379258 -0.472757 -1.951927 O -3.133808 0.745612 -2.293988 N -4.609937 -0.937731 -1.972312 H -4.867929 -1.869434 -1.747003 C -5.730848 -0.119959 -2.455972 H -6.542530 -0.211413 -1.724867 H -5.422268 0.915341 -2.511647 H -6.138125 -0.528889 -3.391809 NMA-30water-NPT-pos-1_04438 FINAL SINGLE POINT ENERGY -248.230308906487 Magnitude (Debye) : 4.49685 C -2.281567 -1.308841 -1.306003 H -2.060232 -0.815997 -0.372770 H -1.343479 -1.336698 -1.877556 H -2.609340 -2.297990 -0.991573 C -3.375945 -0.474019 -1.945614 O -3.133012 0.747005 -2.291918 N -4.608687 -0.939102 -1.970149 H -4.873254 -1.873921 -1.723935 C -5.729173 -0.121672 -2.458271 H -6.533650 -0.186300 -1.729151 H -5.421591 0.914953 -2.495481 H -6.127661 -0.515650 -3.414929 NMA-30water-NPT-pos-1_04439 FINAL SINGLE POINT ENERGY -248.230748131796 Magnitude (Debye) : 4.48869 C -2.287561 -1.309093 -1.310696 H -2.054491 -0.807642 -0.360228 H -1.345751 -1.340462 -1.870797 H -2.579542 -2.307569 -1.029326 C -3.371848 -0.473420 -1.939312 O -3.132231 0.746985 -2.289569 N -4.607746 -0.940127 -1.968347 H -4.875772 -1.883180 -1.697784 C -5.727460 -0.123863 -2.460363 H -6.525805 -0.161987 -1.731484 H -5.420214 0.915307 -2.482752 H -6.112735 -0.498707 -3.433696 NMA-30water-NPT-pos-1_04440 FINAL SINGLE POINT ENERGY -248.230571851107 Magnitude (Debye) : 4.44311 C -2.293420 -1.309010 -1.315073 H -2.048883 -0.799071 -0.350515 H -1.354463 -1.343108 -1.865756 H -2.552940 -2.320911 -1.069215 C -3.367223 -0.470959 -1.933147 O -3.131447 0.745557 -2.286923 N -4.607173 -0.941164 -1.966786 H -4.873998 -1.891666 -1.670276 C -5.725538 -0.126347 -2.462364 H -6.520865 -0.140167 -1.731286 H -5.417479 0.916161 -2.474034 H -6.093695 -0.478318 -3.446354 NMA-30water-NPT-pos-1_04441 FINAL SINGLE POINT ENERGY -248.230570146776 Magnitude (Debye) : 4.35867 C -2.298891 -1.308433 -1.318743 H -2.044925 -0.793665 -0.347562 H -1.367216 -1.343227 -1.864068 H -2.531298 -2.338597 -1.109354 C -3.362404 -0.466750 -1.927223 O -3.130643 0.742807 -2.283992 N -4.606978 -0.942502 -1.965348 H -4.866937 -1.894721 -1.643157 C -5.723293 -0.128879 -2.464214 H -6.519650 -0.122192 -1.728891 H -5.412936 0.916919 -2.469582 H -6.071691 -0.455528 -3.452924 NMA-30water-NPT-pos-1_04442 FINAL SINGLE POINT ENERGY -248.231218870259 Magnitude (Debye) : 4.24167 C -2.303888 -1.307468 -1.321441 H -2.043533 -0.793681 -0.353068 H -1.380905 -1.339630 -1.867540 H -2.515617 -2.358948 -1.148460 C -3.357771 -0.461019 -1.921612 O -3.129797 0.738908 -2.280821 N -4.607091 -0.944262 -1.963952 H -4.854491 -1.889957 -1.617662 C -5.720673 -0.131181 -2.465673 H -6.521754 -0.109047 -1.725610 H -5.406348 0.916863 -2.469285 H -6.048496 -0.431999 -3.455172 NMA-30water-NPT-pos-1_04443 FINAL SINGLE POINT ENERGY -248.232348333325 Magnitude (Debye) : 4.10473 C -2.308410 -1.306446 -1.323103 H -2.044875 -0.800043 -0.366291 H -1.392796 -1.331453 -1.877555 H -2.506266 -2.378541 -1.185674 C -3.353708 -0.454096 -1.916348 O -3.128877 0.734104 -2.277475 N -4.607365 -0.946375 -1.962572 H -4.837519 -1.877657 -1.594195 C -5.717671 -0.132990 -2.466380 H -6.525886 -0.101362 -1.723342 H -5.397647 0.915409 -2.472658 H -6.026188 -0.409716 -3.456127 NMA-30water-NPT-pos-1_04444 FINAL SINGLE POINT ENERGY -248.233468856739 Magnitude (Debye) : 3.96398 C -2.312448 -1.305809 -1.323942 H -2.048308 -0.812289 -0.384101 H -1.401609 -1.318216 -1.894452 H -2.503189 -2.393542 -1.220315 C -3.350570 -0.446402 -1.911414 O -3.127832 0.728712 -2.274037 N -4.607592 -0.948590 -1.961250 H -4.817679 -1.860620 -1.572159 C -5.714301 -0.134110 -2.465980 H -6.530483 -0.099404 -1.723940 H -5.386896 0.912320 -2.478890 H -6.006694 -0.390554 -3.459011 NMA-30water-NPT-pos-1_04445 FINAL SINGLE POINT ENERGY -248.234227829000 Magnitude (Debye) : 3.83660 C -2.315932 -1.305980 -1.324458 H -2.052417 -0.828704 -0.401334 H -1.407990 -1.299879 -1.917207 H -2.506058 -2.400987 -1.251762 C -3.348643 -0.438435 -1.906743 O -3.126594 0.723105 -2.270600 N -4.607538 -0.950540 -1.960089 H -4.797091 -1.843393 -1.550044 C -5.710581 -0.134456 -2.464283 H -6.534278 -0.103071 -1.728669 H -5.374250 0.907783 -2.486944 H -5.991298 -0.375850 -3.465759 NMA-30water-NPT-pos-1_04446 FINAL SINGLE POINT ENERGY -248.234808721373 Magnitude (Debye) : 3.73711 C -2.318753 -1.307254 -1.325336 H -2.055307 -0.846855 -0.411882 H -1.414044 -1.276887 -1.943622 H -2.514377 -2.399590 -1.279487 C -3.348132 -0.430740 -1.902219 O -3.125083 0.717700 -2.267265 N -4.606991 -0.951868 -1.959206 H -4.777801 -1.830556 -1.526026 C -5.706537 -0.134060 -2.461367 H -6.536666 -0.111913 -1.737880 H -5.359961 0.902362 -2.495683 H -5.980359 -0.366171 -3.475960 NMA-30water-NPT-pos-1_04447 FINAL SINGLE POINT ENERGY -248.235718934031 Magnitude (Debye) : 3.67426 C -2.320792 -1.309674 -1.327219 H -2.055292 -0.864734 -0.410955 H -1.422284 -1.250183 -1.970921 H -2.527583 -2.390112 -1.303128 C -3.349149 -0.423871 -1.897687 O -3.123222 0.712925 -2.264140 N -4.605821 -0.952404 -1.958661 H -4.761239 -1.824353 -1.499102 C -5.702191 -0.133052 -2.457574 H -6.537856 -0.125191 -1.750937 H -5.344419 0.896828 -2.504004 H -5.973417 -0.361403 -3.487020 NMA-30water-NPT-pos-1_04448 FINAL SINGLE POINT ENERGY -248.236674553032 Magnitude (Debye) : 3.64977 C -2.321929 -1.312948 -1.330430 H -2.051710 -0.881973 -0.397669 H -1.434645 -1.221126 -1.996426 H -2.545158 -2.375370 -1.322558 C -3.351720 -0.418323 -1.892971 O -3.120955 0.709176 -2.261335 N -4.604006 -0.952265 -1.958386 H -4.748022 -1.823348 -1.470016 C -5.697557 -0.131605 -2.453395 H -6.538789 -0.141959 -1.766367 H -5.328200 0.891945 -2.510934 H -5.969543 -0.361033 -3.495407 NMA-30water-NPT-pos-1_04449 FINAL SINGLE POINT ENERGY -248.236828244266 Magnitude (Debye) : 3.66001 C -2.322053 -1.316488 -1.334863 H -2.045223 -0.900028 -0.375787 H -1.451865 -1.191339 -2.018091 H -2.566687 -2.359741 -1.337913 C -3.355779 -0.414465 -1.887907 O -3.118258 0.706768 -2.258945 N -4.601610 -0.951782 -1.958205 H -4.738229 -1.823454 -1.441076 C -5.692636 -0.129889 -2.449325 H -6.540768 -0.161167 -1.782236 H -5.312086 0.888278 -2.515674 H -5.967690 -0.364422 -3.498064 NMA-30water-NPT-pos-1_04450 FINAL SINGLE POINT ENERGY -248.236178163055 Magnitude (Debye) : 3.69922 C -2.321127 -1.319625 -1.340104 H -2.037295 -0.921092 -0.351787 H -1.473276 -1.162514 -2.034839 H -2.591766 -2.347902 -1.349598 C -3.361164 -0.412462 -1.882368 O -3.115150 0.705880 -2.257035 N -4.598758 -0.951330 -1.957906 H -4.731792 -1.820278 -1.415045 C -5.687444 -0.128046 -2.445735 H -6.544846 -0.181736 -1.796685 H -5.297041 0.886100 -2.517623 H -5.966916 -0.370968 -3.493340 NMA-30water-NPT-pos-1_04451 FINAL SINGLE POINT ENERGY -248.235369870109 Magnitude (Debye) : 3.76133 C -2.319256 -1.321887 -1.345632 H -2.029419 -0.946849 -0.332119 H -1.496866 -1.136205 -2.046738 H -2.619666 -2.342942 -1.358225 C -3.367621 -0.412244 -1.876290 O -3.111690 0.706528 -2.255621 N -4.595604 -0.951196 -1.957324 H -4.728714 -1.810953 -1.394030 C -5.682043 -0.126181 -2.442798 H -6.551187 -0.202586 -1.808430 H -5.284116 0.885407 -2.516382 H -5.966509 -0.380194 -3.481374 NMA-30water-NPT-pos-1_04452 FINAL SINGLE POINT ENERGY -248.234613487520 Magnitude (Debye) : 3.84019 C -2.316735 -1.323178 -1.350966 H -2.022622 -0.977875 -0.321398 H -1.519603 -1.113643 -2.054962 H -2.648909 -2.344902 -1.364542 C -3.374795 -0.413507 -1.869681 O -3.107971 0.708567 -2.254669 N -4.592323 -0.951507 -1.956378 H -4.729131 -1.794905 -1.378846 C -5.676558 -0.124373 -2.440464 H -6.558756 -0.222628 -1.816987 H -5.274321 0.886014 -2.511767 H -5.966058 -0.391782 -3.464059 NMA-30water-NPT-pos-1_04453 FINAL SINGLE POINT ENERGY -248.233398809527 Magnitude (Debye) : 3.92970 C -2.314016 -1.323767 -1.355750 H -2.017261 -1.013591 -0.321657 H -1.538062 -1.095656 -2.061443 H -2.677182 -2.350978 -1.369376 C -3.382243 -0.415762 -1.862607 O -3.104115 0.711718 -2.254093 N -4.589087 -0.952225 -1.955091 H -4.733317 -1.773928 -1.368767 C -5.671156 -0.122686 -2.438496 H -6.565587 -0.240775 -1.822496 H -5.268477 0.887678 -2.503828 H -5.965457 -0.405560 -3.444656 NMA-30water-NPT-pos-1_04454 FINAL SINGLE POINT ENERGY -248.231350956135 Magnitude (Debye) : 4.02477 C -2.311597 -1.324121 -1.359830 H -2.012970 -1.052443 -0.332110 H -1.549353 -1.082760 -2.068164 H -2.701783 -2.357185 -1.373608 C -3.389451 -0.418412 -1.855175 O -3.100251 0.715623 -2.253766 N -4.586060 -0.953168 -1.953579 H -4.741662 -1.751758 -1.361621 C -5.665997 -0.121179 -2.436564 H -6.569451 -0.256036 -1.825348 H -5.267098 0.890199 -2.492848 H -5.964815 -0.421399 -3.426977 NMA-30water-NPT-pos-1_04455 FINAL SINGLE POINT ENERGY -248.228769927286 Magnitude (Debye) : 4.12178 C -2.309896 -1.324710 -1.363328 H -2.008658 -1.092186 -0.349200 H -1.552097 -1.075402 -2.076273 H -2.720308 -2.360128 -1.378150 C -3.395873 -0.420839 -1.847511 O -3.096507 0.719900 -2.253543 N -4.583388 -0.954078 -1.952011 H -4.754565 -1.732981 -1.354423 C -5.661219 -0.119922 -2.434376 H -6.568582 -0.267648 -1.825842 H -5.270336 0.893472 -2.479344 H -5.964239 -0.438978 -3.414214 NMA-30water-NPT-pos-1_04456 FINAL SINGLE POINT ENERGY -248.226372627129 Magnitude (Debye) : 4.21709 C -2.309163 -1.325877 -1.366653 H -2.002632 -1.130278 -0.367169 H -1.546921 -1.074137 -2.085538 H -2.731202 -2.358045 -1.383890 C -3.400992 -0.422479 -1.839743 O -3.093011 0.724188 -2.253284 N -4.581214 -0.954762 -1.950520 H -4.772127 -1.721135 -1.344736 C -5.656939 -0.119003 -2.431794 H -6.562199 -0.275197 -1.823997 H -5.277989 0.897488 -2.464035 H -5.963575 -0.457501 -3.407819 NMA-30water-NPT-pos-1_04457 FINAL SINGLE POINT ENERGY -248.224741331542 Magnitude (Debye) : 4.30372 C -2.309452 -1.327772 -1.370363 H -1.993039 -1.164450 -0.379737 H -1.536123 -1.079548 -2.094529 H -2.734046 -2.351155 -1.391628 C -3.404376 -0.422879 -1.832000 O -3.089884 0.728182 -2.252873 N -4.579696 -0.955209 -1.949103 H -4.793711 -1.716894 -1.332153 C -5.653266 -0.118537 -2.428885 H -6.550730 -0.278684 -1.819507 H -5.289551 0.902274 -2.447788 H -5.962320 -0.475555 -3.407084 NMA-30water-NPT-pos-1_04458 FINAL SINGLE POINT ENERGY -248.224005477982 Magnitude (Debye) : 4.37012 C -2.310607 -1.330333 -1.374876 H -1.978715 -1.193263 -0.382950 H -1.522753 -1.091944 -2.101347 H -2.729622 -2.341581 -1.401992 C -3.405733 -0.421731 -1.824398 O -3.087235 0.731646 -2.252224 N -4.578991 -0.955598 -1.947597 H -4.817712 -1.717868 -1.318617 C -5.650284 -0.118630 -2.425872 H -6.535738 -0.278527 -1.811801 H -5.304285 0.907788 -2.431538 H -5.959787 -0.491302 -3.409698 NMA-30water-NPT-pos-1_04459 FINAL SINGLE POINT ENERGY -248.223887831921 Magnitude (Debye) : 4.40300 C -2.312278 -1.333330 -1.380223 H -1.960021 -1.216301 -0.377423 H -1.509653 -1.111058 -2.104411 H -2.719761 -2.332938 -1.415345 C -3.404939 -0.418884 -1.817047 O -3.085153 0.734415 -2.251283 N -4.579213 -0.956173 -1.945763 H -4.841870 -1.720209 -1.307228 C -5.648039 -0.119350 -2.423031 H -6.519549 -0.275469 -1.800214 H -5.321307 0.913815 -2.416203 H -5.955437 -0.502903 -3.412832 NMA-30water-NPT-pos-1_04460 FINAL SINGLE POINT ENERGY -248.224219715524 Magnitude (Debye) : 4.39224 C -2.313993 -1.336463 -1.386053 H -1.938873 -1.233862 -0.367829 H -1.498799 -1.135925 -2.102975 H -2.706910 -2.329409 -1.431730 C -3.402051 -0.414348 -1.810047 O -3.083696 0.736394 -2.250022 N -4.580364 -0.957102 -1.943390 H -4.863894 -1.720513 -1.300685 C -5.646542 -0.120691 -2.420581 H -6.504598 -0.270421 -1.784309 H -5.339657 0.919906 -2.402608 H -5.949149 -0.508955 -3.414140 NMA-30water-NPT-pos-1_04461 FINAL SINGLE POINT ENERGY -248.225167582305 Magnitude (Debye) : 4.33455 C -2.315305 -1.339521 -1.391835 H -1.917950 -1.246546 -0.360176 H -1.490980 -1.164928 -2.097364 H -2.693422 -2.334194 -1.450822 C -3.397290 -0.408290 -1.803486 O -3.082888 0.737556 -2.248433 N -4.582310 -0.958402 -1.940357 H -4.881993 -1.716934 -1.300301 C -5.645808 -0.122571 -2.418594 H -6.492669 -0.264269 -1.764300 H -5.358338 0.925411 -2.391420 H -5.941347 -0.508777 -3.412375 NMA-30water-NPT-pos-1_04462 FINAL SINGLE POINT ENERGY -248.226612564924 Magnitude (Debye) : 4.23468 C -2.315928 -1.342511 -1.397069 H -1.899787 -1.255015 -0.359322 H -1.485761 -1.195991 -2.088961 H -2.680855 -2.347879 -1.471899 C -3.391000 -0.401018 -1.797438 O -3.082717 0.737942 -2.246524 N -4.584775 -0.959917 -1.936666 H -4.895212 -1.709580 -1.305650 C -5.645872 -0.124843 -2.416947 H -6.484368 -0.257740 -1.741356 H -5.376335 0.929623 -2.383094 H -5.932999 -0.502533 -3.407653 NMA-30water-NPT-pos-1_04463 FINAL SINGLE POINT ENERGY -248.227780472140 Magnitude (Debye) : 4.10517 C -2.315783 -1.345686 -1.401408 H -1.886205 -1.259918 -0.367743 H -1.481747 -1.226866 -2.079949 H -2.669749 -2.367899 -1.493840 C -3.383589 -0.392961 -1.791947 O -3.083129 0.737654 -2.244312 N -4.587372 -0.961336 -1.932437 H -4.903564 -1.700494 -1.314596 C -5.646787 -0.127319 -2.415326 H -6.479142 -0.251369 -1.717558 H -5.392632 0.931964 -2.377835 H -5.925489 -0.491207 -3.401401 NMA-30water-NPT-pos-1_04464 FINAL SINGLE POINT ENERGY -248.228011167729 Magnitude (Debye) : 3.96481 C -2.314953 -1.349442 -1.404727 H -1.878028 -1.261847 -0.385201 H -1.477186 -1.255446 -2.072782 H -2.659998 -2.389635 -1.515224 C -3.375489 -0.384640 -1.787026 O -3.084039 0.736858 -2.241832 N -4.589658 -0.962243 -1.927885 H -4.907935 -1.693218 -1.323720 C -5.648605 -0.129801 -2.413302 H -6.475811 -0.245563 -1.695452 H -5.406246 0.932175 -2.375590 H -5.920398 -0.476392 -3.395973 NMA-30water-NPT-pos-1_04465 FINAL SINGLE POINT ENERGY -248.227550775265 Magnitude (Debye) : 3.83464 C -2.313597 -1.354159 -1.407163 H -1.874940 -1.261297 -0.408793 H -1.470795 -1.280010 -2.069498 H -2.651398 -2.408258 -1.534551 C -3.367128 -0.376633 -1.782666 O -3.085349 0.735777 -2.239138 N -4.591225 -0.962224 -1.923260 H -4.909581 -1.691570 -1.329431 C -5.651356 -0.132121 -2.410457 H -6.473251 -0.240669 -1.677434 H -5.416284 0.930417 -2.376072 H -5.919175 -0.459913 -3.393811 NMA-30water-NPT-pos-1_04466 FINAL SINGLE POINT ENERGY -248.227126264861 Magnitude (Debye) : 3.73164 C -2.311867 -1.360090 -1.409125 H -1.875464 -1.258615 -0.433326 H -1.462466 -1.299331 -2.071119 H -2.643978 -2.420172 -1.550487 C -3.358904 -0.369534 -1.778841 O -3.086955 0.734671 -2.236312 N -4.591794 -0.961014 -1.918730 H -4.909249 -1.697690 -1.329613 C -5.655051 -0.134177 -2.406527 H -6.470911 -0.237001 -1.665198 H -5.422043 0.927255 -2.378817 H -5.922745 -0.443357 -3.396299 NMA-30water-NPT-pos-1_04467 FINAL SINGLE POINT ENERGY -248.227120133496 Magnitude (Debye) : 3.66384 C -2.309865 -1.367307 -1.411207 H -1.877283 -1.253990 -0.452429 H -1.453408 -1.312664 -2.077437 H -2.638108 -2.423761 -1.562057 C -3.351177 -0.363906 -1.775519 O -3.088761 0.733813 -2.233449 N -4.591273 -0.958618 -1.914299 H -4.906519 -1.710576 -1.324786 C -5.659674 -0.135938 -2.401500 H -6.469063 -0.234829 -1.659397 H -5.423100 0.923464 -2.383245 H -5.931228 -0.427756 -3.402885 NMA-30water-NPT-pos-1_04468 FINAL SINGLE POINT ENERGY -248.227649441585 Magnitude (Debye) : 3.63033 C -2.307598 -1.375676 -1.413970 H -1.878162 -1.247579 -0.460794 H -1.445661 -1.319690 -2.087279 H -2.634486 -2.419630 -1.568757 C -3.344252 -0.360221 -1.772676 O -3.090679 0.733455 -2.230648 N -4.589734 -0.955274 -1.909834 H -4.900049 -1.726517 -1.317647 C -5.665162 -0.137426 -2.395615 H -6.468784 -0.234347 -1.659522 H -5.419408 0.919745 -2.388707 H -5.943931 -0.413611 -3.411124 NMA-30water-NPT-pos-1_04469 FINAL SINGLE POINT ENERGY -248.228677239791 Magnitude (Debye) : 3.62547 C -2.304933 -1.384838 -1.417675 H -1.877157 -1.239811 -0.456829 H -1.441316 -1.320483 -2.099009 H -2.634102 -2.410554 -1.570586 C -3.338364 -0.358808 -1.770307 O -3.092632 0.733780 -2.227982 N -4.587328 -0.951313 -1.905160 H -4.888450 -1.741014 -1.311490 C -5.671382 -0.138661 -2.389267 H -6.471712 -0.235645 -1.664037 H -5.411348 0.916429 -2.394515 H -5.959592 -0.401156 -3.417647 NMA-30water-NPT-pos-1_04470 FINAL SINGLE POINT ENERGY -248.229928615937 Magnitude (Debye) : 3.64314 C -2.301614 -1.394229 -1.422167 H -1.875086 -1.231632 -0.443600 H -1.441834 -1.315499 -2.111052 H -2.638114 -2.400992 -1.567987 C -3.333671 -0.359806 -1.768434 O -3.094554 0.734878 -2.225482 N -4.584212 -0.947028 -1.900152 H -4.871016 -1.750565 -1.308831 C -5.678123 -0.139633 -2.382870 H -6.479561 -0.238665 -1.670797 H -5.399740 0.913344 -2.399950 H -5.976738 -0.390635 -3.419386 NMA-30water-NPT-pos-1_04471 FINAL SINGLE POINT ENERGY -248.231308964932 Magnitude (Debye) : 3.67907 C -2.297382 -1.403187 -1.426993 H -1.873792 -1.224401 -0.427082 H -1.447659 -1.305568 -2.122284 H -2.647518 -2.395836 -1.561660 C -3.330240 -0.363151 -1.767112 O -3.096389 0.736720 -2.223130 N -4.580517 -0.942595 -1.894774 H -4.848020 -1.753618 -1.310753 C -5.685128 -0.140299 -2.376725 H -6.493410 -0.243165 -1.677717 H -5.385780 0.909918 -2.404270 H -5.993984 -0.382434 -3.414481 NMA-30water-NPT-pos-1_04472 FINAL SINGLE POINT ENERGY -248.232791064134 Magnitude (Debye) : 3.73119 C -2.292127 -1.411172 -1.431635 H -1.874985 -1.219494 -0.413426 H -1.458091 -1.291851 -2.132271 H -2.662532 -2.398361 -1.552265 C -3.328051 -0.368586 -1.766417 O -3.098090 0.739168 -2.220855 N -4.576336 -0.938049 -1.889085 H -4.820676 -1.750900 -1.316760 C -5.692154 -0.140612 -2.370932 H -6.513021 -0.248688 -1.683442 H -5.370899 0.905469 -2.406762 H -6.010238 -0.377106 -3.402701 NMA-30water-NPT-pos-1_04473 FINAL SINGLE POINT ENERGY -248.233802076452 Magnitude (Debye) : 3.79911 C -2.285991 -1.417944 -1.435674 H -1.879545 -1.217938 -0.407088 H -1.471424 -1.275734 -2.141334 H -2.681974 -2.408454 -1.540247 C -3.327009 -0.375701 -1.766447 O -3.099625 0.742002 -2.218556 N -4.571744 -0.933292 -1.883230 H -4.790934 -1.745330 -1.324950 C -5.699020 -0.140550 -2.365369 H -6.536578 -0.254579 -1.687645 H -5.356589 0.899548 -2.406815 H -6.024815 -0.375328 -3.385485 NMA-30water-NPT-pos-1_04474 FINAL SINGLE POINT ENERGY -248.233562081773 Magnitude (Debye) : 3.88301 C -2.279372 -1.423604 -1.438861 H -1.887324 -1.220199 -0.410054 H -1.485327 -1.258703 -2.150388 H -2.703208 -2.422692 -1.525948 C -3.326963 -0.383985 -1.767303 O -3.100977 0.744956 -2.216120 N -4.566837 -0.928146 -1.877407 H -4.761089 -1.741295 -1.332607 C -5.705627 -0.140135 -2.359741 H -6.561108 -0.260078 -1.690773 H -5.344228 0.892209 -2.404025 H -6.037466 -0.377826 -3.365638 NMA-30water-NPT-pos-1_04475 FINAL SINGLE POINT ENERGY -248.231998113886 Magnitude (Debye) : 3.98191 C -2.272823 -1.428447 -1.441146 H -1.897190 -1.226088 -0.421648 H -1.497479 -1.242229 -2.160515 H -2.722846 -2.436209 -1.509887 C -3.327721 -0.392880 -1.769078 O -3.102145 0.747759 -2.213452 N -4.561776 -0.922482 -1.871782 H -4.733210 -1.742946 -1.337382 C -5.711937 -0.139445 -2.353689 H -6.583348 -0.264464 -1.693477 H -5.334958 0.884104 -2.398267 H -6.048262 -0.385236 -3.346633 NMA-30water-NPT-pos-1_04476 FINAL SINGLE POINT ENERGY -248.229630041794 Magnitude (Debye) : 4.09149 C -2.266907 -1.432799 -1.442717 H -1.907149 -1.234739 -0.438593 H -1.506281 -1.227747 -2.172362 H -2.737714 -2.444784 -1.492914 C -3.329062 -0.401825 -1.771847 O -3.103146 0.750167 -2.210482 N -4.556822 -0.916374 -1.866403 H -4.708635 -1.751981 -1.338679 C -5.717947 -0.138603 -2.346923 H -6.600614 -0.267194 -1.696098 H -5.329613 0.876385 -2.389725 H -6.057303 -0.397891 -3.331517 NMA-30water-NPT-pos-1_04477 FINAL SINGLE POINT ENERGY -248.226996176645 Magnitude (Debye) : 4.20333 C -2.262080 -1.436887 -1.443995 H -1.914599 -1.244702 -0.455538 H -1.511306 -1.216662 -2.185673 H -2.745574 -2.446064 -1.476157 C -3.330736 -0.410295 -1.775647 O -3.104002 0.751978 -2.207174 N -4.552321 -0.910159 -1.861158 H -4.687914 -1.766598 -1.338112 C -5.723663 -0.137777 -2.339330 H -6.611374 -0.268006 -1.698381 H -5.328713 0.870442 -2.378872 H -6.064368 -0.415549 -3.321770 NMA-30water-NPT-pos-1_04478 FINAL SINGLE POINT ENERGY -248.224666660683 Magnitude (Debye) : 4.30654 C -2.258610 -1.440782 -1.445525 H -1.916905 -1.254239 -0.466564 H -1.513212 -1.210310 -2.199259 H -2.745500 -2.439996 -1.460854 C -3.332472 -0.417831 -1.780474 O -3.104731 0.753039 -2.203521 N -4.548648 -0.904343 -1.855843 H -4.671183 -1.782678 -1.338519 C -5.729067 -0.137158 -2.331026 H -6.615486 -0.266970 -1.699415 H -5.332511 0.867535 -2.366399 H -6.068744 -0.437222 -3.316750 NMA-30water-NPT-pos-1_04479 FINAL SINGLE POINT ENERGY -248.223462597919 Magnitude (Debye) : 4.39005 C -2.256536 -1.444353 -1.447731 H -1.912314 -1.261879 -0.467831 H -1.513212 -1.209793 -2.211424 H -2.738004 -2.428818 -1.448147 C -3.333994 -0.424064 -1.786276 O -3.105340 0.753249 -2.199535 N -4.546138 -0.899417 -1.850263 H -4.658542 -1.795961 -1.342515 C -5.734084 -0.136928 -2.322301 H -6.614142 -0.264484 -1.697737 H -5.341070 0.868421 -2.353115 H -6.069417 -0.461246 -3.314117 NMA-30water-NPT-pos-1_04480 FINAL SINGLE POINT ENERGY -248.223625749222 Magnitude (Debye) : 4.44453 C -2.255647 -1.447261 -1.450688 H -1.900761 -1.266900 -0.459856 H -1.512439 -1.215776 -2.220574 H -2.724930 -2.416757 -1.438882 C -3.335043 -0.428741 -1.792947 O -3.105819 0.752562 -2.195244 N -4.545044 -0.895723 -1.844296 H -4.650194 -1.803660 -1.351570 C -5.738556 -0.137220 -2.313515 H -6.609508 -0.261216 -1.691604 H -5.354318 0.873094 -2.339842 H -6.065499 -0.485597 -3.310898 NMA-30water-NPT-pos-1_04481 FINAL SINGLE POINT ENERGY -248.224932439940 Magnitude (Debye) : 4.46337 C -2.255560 -1.449044 -1.454111 H -1.883876 -1.269372 -0.447289 H -1.511500 -1.228348 -2.225725 H -2.709009 -2.409147 -1.433458 C -3.335420 -0.431752 -1.800332 O -3.106146 0.750987 -2.190691 N -4.545496 -0.893382 -1.837914 H -4.646426 -1.805191 -1.365739 C -5.742277 -0.138095 -2.304981 H -6.604001 -0.257970 -1.679480 H -5.372058 0.880744 -2.327327 H -6.056628 -0.508299 -3.304540 NMA-30water-NPT-pos-1_04482 FINAL SINGLE POINT ENERGY -248.227271729209 Magnitude (Debye) : 4.44436 C -2.255874 -1.449302 -1.457540 H -1.864206 -1.269786 -0.436397 H -1.510286 -1.246988 -2.226799 H -2.692926 -2.410630 -1.431813 C -3.335024 -0.433151 -1.808235 O -3.106292 0.748598 -2.185936 N -4.547489 -0.892276 -1.831179 H -4.647550 -1.802336 -1.383755 C -5.745069 -0.139543 -2.296861 H -6.599354 -0.255517 -1.660661 H -5.393923 0.889965 -2.316178 H -6.043187 -0.527781 -3.293614 NMA-30water-NPT-pos-1_04483 FINAL SINGLE POINT ENERGY -248.230415654478 Magnitude (Debye) : 4.39088 C -2.256336 -1.447918 -1.460534 H -1.844349 -1.268675 -0.432518 H -1.508046 -1.270667 -2.224639 H -2.678212 -2.422864 -1.433543 C -3.333881 -0.433164 -1.816431 O -3.106223 0.745538 -2.181062 N -4.550888 -0.892073 -1.824225 H -4.653838 -1.798933 -1.403392 C -5.746869 -0.141500 -2.289113 H -6.595903 -0.254455 -1.635775 H -5.419313 0.899110 -2.306838 H -6.026341 -0.543136 -3.278153 NMA-30water-NPT-pos-1_04484 FINAL SINGLE POINT ENERGY -248.233558764405 Magnitude (Debye) : 4.31253 C -2.256902 -1.445163 -1.462801 H -1.826391 -1.266398 -0.438728 H -1.503706 -1.298031 -2.220751 H -2.664810 -2.443378 -1.438073 C -3.332152 -0.432173 -1.824684 O -3.105916 0.742019 -2.176172 N -4.555457 -0.892327 -1.817215 H -4.665410 -1.799704 -1.422184 C -5.747765 -0.143868 -2.281496 H -6.592575 -0.255170 -1.606813 H -5.447373 0.906699 -2.299571 H -6.007928 -0.554246 -3.259695 NMA-30water-NPT-pos-1_04485 FINAL SINGLE POINT ENERGY -248.235886357680 Magnitude (Debye) : 4.22339 C -2.257666 -1.441605 -1.464263 H -1.811615 -1.263054 -0.455443 H -1.496411 -1.327618 -2.216768 H -2.651708 -2.466733 -1.444718 C -3.330107 -0.430679 -1.832760 O -3.105358 0.738303 -2.171391 N -4.560911 -0.892655 -1.810265 H -4.682031 -1.808063 -1.438489 C -5.747967 -0.146528 -2.273639 H -6.587600 -0.257891 -1.576606 H -5.477009 0.911730 -2.294463 H -5.990226 -0.561750 -3.241003 NMA-30water-NPT-pos-1_04486 FINAL SINGLE POINT ENERGY -248.236894590162 Magnitude (Debye) : 4.13870 C -2.258742 -1.437896 -1.465104 H -1.800321 -1.258417 -0.480449 H -1.486117 -1.358006 -2.213848 H -2.637951 -2.486912 -1.452668 C -3.328085 -0.429240 -1.840443 O -3.104547 0.734676 -2.166854 N -4.566966 -0.892917 -1.803386 H -4.702868 -1.823959 -1.452257 C -5.747737 -0.149369 -2.265154 H -6.579426 -0.262768 -1.548045 H -5.506951 0.913872 -2.291433 H -5.975584 -0.566768 -3.225317 NMA-30water-NPT-pos-1_04487 FINAL SINGLE POINT ENERGY -248.236495647680 Magnitude (Debye) : 4.07070 C -2.260181 -1.434615 -1.465770 H -1.791721 -1.251922 -0.509199 H -1.473882 -1.387824 -2.212325 H -2.623264 -2.499238 -1.460990 C -3.326428 -0.428403 -1.847544 O -3.103482 0.731418 -2.162681 N -4.573355 -0.893241 -1.796501 H -4.726419 -1.843716 -1.464787 C -5.747333 -0.152319 -2.255772 H -6.567397 -0.269930 -1.523383 H -5.535844 0.913466 -2.290253 H -5.965984 -0.570387 -3.215171 NMA-30water-NPT-pos-1_04488 FINAL SINGLE POINT ENERGY -248.235189447090 Magnitude (Debye) : 4.02669 C -2.261960 -1.432181 -1.466878 H -1.784124 -1.242720 -0.535692 H -1.461642 -1.415702 -2.211820 H -2.608186 -2.501296 -1.468672 C -3.325437 -0.428634 -1.853909 O -3.102159 0.728753 -2.158969 N -4.579835 -0.893890 -1.789505 H -4.750763 -1.862055 -1.477727 C -5.746963 -0.155375 -2.245460 H -6.552054 -0.279502 -1.503800 H -5.562361 0.911364 -2.290571 H -5.962666 -0.573112 -3.211230 NMA-30water-NPT-pos-1_04489 FINAL SINGLE POINT ENERGY -248.233953626525 Magnitude (Debye) : 4.00798 C -2.263975 -1.430809 -1.469022 H -1.775665 -1.229956 -0.554323 H -1.451582 -1.440257 -2.211680 H -2.593974 -2.493220 -1.474685 C -3.325331 -0.430257 -1.859427 O -3.100577 0.726825 -2.155773 N -4.586170 -0.895094 -1.782334 H -4.773984 -1.874463 -1.492208 C -5.746768 -0.158593 -2.234448 H -6.535127 -0.291594 -1.489232 H -5.585323 0.908608 -2.291928 H -5.965987 -0.574657 -3.211906 NMA-30water-NPT-pos-1_04490 FINAL SINGLE POINT ENERGY -248.233365207750 Magnitude (Debye) : 4.01141 C -2.266004 -1.430455 -1.472529 H -1.765541 -1.213260 -0.562308 H -1.445458 -1.460172 -2.211428 H -2.582431 -2.477707 -1.478034 C -3.326232 -0.433423 -1.864030 O -3.098751 0.725671 -2.153103 N -4.592124 -0.896953 -1.774990 H -4.794532 -1.878618 -1.508525 C -5.746816 -0.162041 -2.223166 H -6.519245 -0.306270 -1.478486 H -5.603811 0.906039 -2.293760 H -5.975528 -0.574234 -3.214048 NMA-30water-NPT-pos-1_04491 FINAL SINGLE POINT ENERGY -248.233073071075 Magnitude (Debye) : 4.03163 C -2.267700 -1.430806 -1.477328 H -1.754858 -1.193169 -0.560999 H -1.444150 -1.474352 -2.211043 H -2.575683 -2.459692 -1.477810 C -3.328165 -0.438102 -1.867695 O -3.096720 0.725220 -2.150934 N -4.597466 -0.899392 -1.767543 H -4.811450 -1.874937 -1.526172 C -5.747127 -0.165743 -2.212105 H -6.507339 -0.323475 -1.469701 H -5.617227 0.903984 -2.295381 H -5.990339 -0.571061 -3.214178 NMA-30water-NPT-pos-1_04492 FINAL SINGLE POINT ENERGY -248.232682672130 Magnitude (Debye) : 4.06393 C -2.268679 -1.431355 -1.483033 H -1.746197 -1.171094 -0.554840 H -1.447500 -1.482100 -2.211062 H -2.575764 -2.445243 -1.473227 C -3.331078 -0.444098 -1.870441 O -3.094549 0.725306 -2.149208 N -4.601982 -0.902170 -1.760116 H -4.824479 -1.866579 -1.544019 C -5.747728 -0.169651 -2.201679 H -6.501783 -0.342918 -1.461120 H -5.625329 0.902185 -2.295980 H -6.009197 -0.564788 -3.209572 NMA-30water-NPT-pos-1_04493 FINAL SINGLE POINT ENERGY -248.232521771463 Magnitude (Debye) : 4.10600 C -2.268678 -1.431625 -1.489139 H -1.742367 -1.148855 -0.549031 H -1.454423 -1.483262 -2.212542 H -2.583931 -2.439280 -1.463690 C -3.334864 -0.451085 -1.872325 O -3.092337 0.725694 -2.147858 N -4.605495 -0.904923 -1.752865 H -4.834010 -1.858784 -1.560626 C -5.748718 -0.173662 -2.192115 H -6.503546 -0.363915 -1.451912 H -5.628228 0.899995 -2.294652 H -6.030846 -0.555684 -3.198905 NMA-30water-NPT-pos-1_04494 FINAL SINGLE POINT ENERGY -248.232994380296 Magnitude (Debye) : 4.15748 C -2.267690 -1.431423 -1.495179 H -1.745357 -1.128157 -0.547686 H -1.463230 -1.478285 -2.216866 H -2.599887 -2.442984 -1.448962 C -3.339389 -0.458656 -1.873440 O -3.090203 0.726116 -2.146814 N -4.607910 -0.907298 -1.745947 H -4.840728 -1.857095 -1.574707 C -5.750296 -0.177658 -2.183402 H -6.511831 -0.385322 -1.442534 H -5.626341 0.896723 -2.290486 H -6.054179 -0.544642 -3.182474 NMA-30water-NPT-pos-1_04495 FINAL SINGLE POINT ENERGY -248.233756369888 Magnitude (Debye) : 4.21739 C -2.265970 -1.430932 -1.500804 H -1.755859 -1.110229 -0.552995 H -1.472145 -1.468155 -2.225369 H -2.621501 -2.453058 -1.429405 C -3.344502 -0.466361 -1.873904 O -3.088277 0.726297 -2.146015 N -4.609258 -0.909141 -1.739471 H -4.844976 -1.864630 -1.585643 C -5.752711 -0.181541 -2.175323 H -6.524441 -0.405640 -1.434362 H -5.620309 0.891972 -2.282681 H -6.078365 -0.533032 -3.162103 NMA-30water-NPT-pos-1_04496 FINAL SINGLE POINT ENERGY -248.233918017511 Magnitude (Debye) : 4.28212 C -2.263948 -1.430568 -1.505829 H -1.773162 -1.095606 -0.565016 H -1.479930 -1.454219 -2.238814 H -2.645388 -2.463670 -1.406106 C -3.350027 -0.473749 -1.873844 O -3.086673 0.725979 -2.145400 N -4.609709 -0.910619 -1.733486 H -4.846269 -1.880216 -1.593633 C -5.756179 -0.185249 -2.167537 H -6.538624 -0.423286 -1.428878 H -5.610907 0.885813 -2.270654 H -6.102859 -0.522437 -3.140722 NMA-30water-NPT-pos-1_04497 FINAL SINGLE POINT ENERGY -248.233129088770 Magnitude (Debye) : 4.34593 C -2.262084 -1.430769 -1.510273 H -1.795233 -1.084004 -0.581729 H -1.486373 -1.437978 -2.256908 H -2.667899 -2.469210 -1.380714 C -3.355761 -0.480395 -1.873390 O -3.085486 0.724938 -2.144912 N -4.609538 -0.912149 -1.728000 H -4.843510 -1.899228 -1.599347 C -5.760808 -0.188766 -2.159687 H -6.551914 -0.436903 -1.426939 H -5.598966 0.878766 -2.254135 H -6.127256 -0.514293 -3.121584 NMA-30water-NPT-pos-1_04498 FINAL SINGLE POINT ENERGY -248.231814279466 Magnitude (Debye) : 4.40248 C -2.260775 -1.431857 -1.514373 H -1.818984 -1.074310 -0.599360 H -1.492350 -1.420940 -2.278160 H -2.685959 -2.466046 -1.355109 C -3.361473 -0.485935 -1.872660 O -3.084778 0.722997 -2.144493 N -4.609054 -0.914206 -1.723003 H -4.835680 -1.916210 -1.603451 C -5.766575 -0.192112 -2.151520 H -6.562710 -0.445612 -1.428381 H -5.585340 0.871588 -2.233209 H -6.151000 -0.509479 -3.107234 NMA-30water-NPT-pos-1_04499 FINAL SINGLE POINT ENERGY -248.230914652377 Magnitude (Debye) : 4.44549 C -2.260303 -1.433970 -1.518509 H -1.840861 -1.064831 -0.613321 H -1.499366 -1.404545 -2.300228 H -2.697545 -2.453172 -1.331057 C -3.366919 -0.490092 -1.871755 O -3.084589 0.720042 -2.144088 N -4.608541 -0.917149 -1.718496 H -4.822398 -1.927142 -1.606355 C -5.773349 -0.195337 -2.142959 H -6.570553 -0.449147 -1.431965 H -5.570904 0.864967 -2.208323 H -6.173079 -0.508044 -3.098645 NMA-30water-NPT-pos-1_04500 FINAL SINGLE POINT ENERGY -248.230897109024 Magnitude (Debye) : 4.46874 C -2.260801 -1.437008 -1.523029 H -1.857818 -1.053962 -0.619986 H -1.508851 -1.390099 -2.320584 H -2.701945 -2.432281 -1.309899 C -3.371864 -0.492697 -1.870751 O -3.084938 0.716031 -2.143653 N -4.608225 -0.921137 -1.714488 H -4.804117 -1.930547 -1.608179 C -5.780906 -0.198492 -2.134130 H -6.576147 -0.447886 -1.435573 H -5.556560 0.859246 -2.180244 H -6.191976 -0.509209 -3.095001 NMA-30water-NPT-pos-1_04501 FINAL SINGLE POINT ENERGY -248.231320013773 Magnitude (Debye) : 4.46713 C -2.262219 -1.440582 -1.528066 H -1.868252 -1.041063 -0.618625 H -1.521559 -1.378710 -2.337189 H -2.699857 -2.407604 -1.292285 C -3.376116 -0.493706 -1.869691 O -3.085830 0.711003 -2.143163 N -4.608258 -0.926102 -1.710995 H -4.782073 -1.927803 -1.608796 C -5.788956 -0.201607 -2.125287 H -6.581091 -0.442751 -1.436623 H -5.543237 0.854314 -2.150000 H -6.205956 -0.511661 -3.094250 NMA-30water-NPT-pos-1_04502 FINAL SINGLE POINT ENERGY -248.231372586788 Magnitude (Debye) : 4.43865 C -2.264349 -1.444038 -1.533467 H -1.872246 -1.026894 -0.611950 H -1.537246 -1.371205 -2.348994 H -2.693272 -2.385368 -1.278013 C -3.379564 -0.493210 -1.868585 O -3.087260 0.705084 -2.142616 N -4.608723 -0.931765 -1.708047 H -4.758066 -1.922871 -1.607892 C -5.797188 -0.204688 -2.116712 H -6.587264 -0.434967 -1.432729 H -5.531862 0.849698 -2.118789 H -6.213562 -0.513963 -3.093991 NMA-30water-NPT-pos-1_04503 FINAL SINGLE POINT ENERGY -248.231205897123 Magnitude (Debye) : 4.38565 C -2.266934 -1.446624 -1.538883 H -1.870990 -1.013219 -0.604710 H -1.554626 -1.368081 -2.356195 H -2.684848 -2.372318 -1.266180 C -3.382201 -0.491437 -1.867417 O -3.089216 0.698484 -2.142047 N -4.609663 -0.937721 -1.705674 H -4.734072 -1.921144 -1.605084 C -5.805338 -0.207729 -2.108594 H -6.595928 -0.425738 -1.422508 H -5.523301 0.844813 -2.087883 H -6.214033 -0.514916 -3.092281 NMA-30water-NPT-pos-1_04504 FINAL SINGLE POINT ENERGY -248.231847159260 Magnitude (Debye) : 4.31385 C -2.269818 -1.447776 -1.543885 H -1.865970 -1.002007 -0.601629 H -1.571583 -1.369503 -2.360200 H -2.676675 -2.373079 -1.255886 C -3.384133 -0.488743 -1.866145 O -3.091673 0.691486 -2.141519 N -4.611106 -0.943608 -1.703895 H -4.711766 -1.927073 -1.600114 C -5.813242 -0.210738 -2.100945 H -6.606978 -0.415998 -1.406197 H -5.518254 0.839232 -2.058526 H -6.207525 -0.513779 -3.088133 NMA-30water-NPT-pos-1_04505 FINAL SINGLE POINT ENERGY -248.233457679643 Magnitude (Debye) : 4.22991 C -2.273031 -1.447368 -1.548025 H -1.858415 -0.994799 -0.605988 H -1.585670 -1.375362 -2.363214 H -2.669125 -2.387674 -1.247144 C -3.385561 -0.485587 -1.864706 O -3.094589 0.684432 -2.141116 N -4.613069 -0.949294 -1.702694 H -4.692219 -1.941528 -1.593090 C -5.820835 -0.213742 -2.093578 H -6.618841 -0.406389 -1.385657 H -5.517148 0.832887 -2.031822 H -6.195109 -0.510352 -3.081738 NMA-30water-NPT-pos-1_04506 FINAL SINGLE POINT ENERGY -248.234935742240 Magnitude (Debye) : 4.14103 C -2.276731 -1.445733 -1.550925 H -1.849029 -0.992371 -0.619043 H -1.594881 -1.385389 -2.367403 H -2.660919 -2.411500 -1.241128 C -3.386739 -0.482499 -1.863022 O -3.097895 0.677690 -2.140930 N -4.615544 -0.954932 -1.702012 H -4.676003 -1.961132 -1.584554 C -5.828095 -0.216777 -2.086157 H -6.629154 -0.397425 -1.363722 H -5.520062 0.826137 -2.008650 H -6.178597 -0.504940 -3.074408 NMA-30water-NPT-pos-1_04507 FINAL SINGLE POINT ENERGY -248.235624758970 Magnitude (Debye) : 4.05650 C -2.281048 -1.443465 -1.552418 H -1.837864 -0.994589 -0.639924 H -1.598489 -1.399223 -2.373895 H -2.650286 -2.437777 -1.239481 C -3.387943 -0.480015 -1.861005 O -3.101503 0.671626 -2.141043 N -4.618474 -0.960817 -1.701752 H -4.663517 -1.980271 -1.575294 C -5.834976 -0.219877 -2.078301 H -6.635717 -0.389681 -1.343291 H -5.526704 0.819708 -1.989609 H -6.160210 -0.498199 -3.068187 NMA-30water-NPT-pos-1_04508 FINAL SINGLE POINT ENERGY -248.235861671582 Magnitude (Debye) : 3.98767 C -2.285967 -1.441204 -1.552654 H -1.824267 -1.000402 -0.665826 H -1.597471 -1.416387 -2.382220 H -2.636064 -2.460229 -1.243451 C -3.389431 -0.478625 -1.858574 O -3.105324 0.666564 -2.141525 N -4.621756 -0.967199 -1.701812 H -4.655176 -1.993843 -1.566065 C -5.841385 -0.223070 -2.069712 H -6.637267 -0.383879 -1.326561 H -5.536476 0.814514 -1.975001 H -6.142146 -0.490864 -3.065070 NMA-30water-NPT-pos-1_04509 FINAL SINGLE POINT ENERGY -248.236189856468 Magnitude (Debye) : 3.94488 C -2.291324 -1.439506 -1.552068 H -1.806984 -1.008029 -0.692573 H -1.594160 -1.436169 -2.390622 H -2.618144 -2.474581 -1.253404 C -3.391409 -0.478708 -1.855669 O -3.109283 0.662752 -2.142417 N -4.625256 -0.974162 -1.702101 H -4.651392 -1.999009 -1.557370 C -5.847177 -0.226381 -2.060289 H -6.633870 -0.380881 -1.314555 H -5.548580 0.811398 -1.964854 H -6.126160 -0.483463 -3.066024 NMA-30water-NPT-pos-1_04510 FINAL SINGLE POINT ENERGY -248.236772280422 Magnitude (Debye) : 3.93417 C -2.296853 -1.438764 -1.551223 H -1.784614 -1.015472 -0.715804 H -1.591367 -1.457540 -2.397003 H -2.597461 -2.479112 -1.268705 C -3.394015 -0.480478 -1.852264 O -3.113333 0.660320 -2.143730 N -4.628834 -0.981580 -1.702553 H -4.652493 -1.995869 -1.549342 C -5.852162 -0.229823 -2.050191 H -6.626974 -0.381623 -1.306958 H -5.562167 0.810840 -1.958957 H -6.113355 -0.476159 -3.070337 NMA-30water-NPT-pos-1_04511 FINAL SINGLE POINT ENERGY -248.237190833810 Magnitude (Debye) : 3.95617 C -2.302208 -1.439128 -1.550592 H -1.756514 -1.021339 -0.732660 H -1.591485 -1.479178 -2.399859 H -2.575824 -2.474799 -1.287772 C -3.397307 -0.483959 -1.848371 O -3.117468 0.659268 -2.145440 N -4.632369 -0.989125 -1.703143 H -4.658656 -1.987464 -1.541657 C -5.856120 -0.233385 -2.039815 H -6.619146 -0.387013 -1.302249 H -5.576480 0.812743 -1.956899 H -6.104262 -0.468848 -3.075779 NMA-30water-NPT-pos-1_04512 FINAL SINGLE POINT ENERGY -248.236763471593 Magnitude (Debye) : 4.00760 C -2.306968 -1.440444 -1.550405 H -1.723727 -1.025495 -0.743004 H -1.595922 -1.499610 -2.398852 H -2.555664 -2.465260 -1.308230 C -3.401276 -0.488982 -1.844053 O -3.121726 0.659463 -2.147495 N -4.635776 -0.996324 -1.703890 H -4.669901 -1.979050 -1.533557 C -5.858846 -0.237011 -2.029682 H -6.613410 -0.397793 -1.298251 H -5.590957 0.816381 -1.958069 H -6.099081 -0.461404 -3.079480 NMA-30water-NPT-pos-1_04513 FINAL SINGLE POINT ENERGY -248.235462924844 Magnitude (Debye) : 4.08295 C -2.310672 -1.442300 -1.550634 H -1.689099 -1.028994 -0.749144 H -1.604868 -1.517395 -2.394976 H -2.539656 -2.456150 -1.327231 C -3.405852 -0.495217 -1.839416 O -3.126186 0.660659 -2.149821 N -4.639015 -1.002707 -1.704835 H -4.686085 -1.976168 -1.524082 C -5.860221 -0.240607 -2.020274 H -6.612162 -0.414325 -1.293101 H -5.605248 0.820559 -1.961647 H -6.097890 -0.453912 -3.078955 NMA-30water-NPT-pos-1_04514 FINAL SINGLE POINT ENERGY -248.234094956975 Magnitude (Debye) : 4.17447 C -2.312928 -1.444195 -1.551076 H -1.656409 -1.033374 -0.754339 H -1.617366 -1.531323 -2.390418 H -2.530143 -2.453434 -1.342032 C -3.410911 -0.502224 -1.834594 O -3.130945 0.662535 -2.152324 N -4.642083 -1.008021 -1.706003 H -4.706821 -1.981709 -1.512586 C -5.860286 -0.244076 -2.011883 H -6.616078 -0.436367 -1.286252 H -5.619150 0.823946 -1.966603 H -6.100749 -0.446772 -3.072831 NMA-30water-NPT-pos-1_04515 FINAL SINGLE POINT ENERGY -248.233201070024 Magnitude (Debye) : 4.27157 C -2.313519 -1.445819 -1.551443 H -1.629190 -1.039939 -0.761319 H -1.631652 -1.540600 -2.388124 H -2.528458 -2.460573 -1.350744 C -3.416283 -0.509508 -1.829735 O -3.136098 0.664725 -2.154894 N -4.645017 -1.012359 -1.707360 H -4.731289 -1.993993 -1.499208 C -5.859253 -0.247356 -2.004548 H -6.623731 -0.462942 -1.278815 H -5.632510 0.825441 -1.971747 H -6.107718 -0.440682 -3.061171 NMA-30water-NPT-pos-1_04516 FINAL SINGLE POINT ENERGY -248.232497769465 Magnitude (Debye) : 4.36254 C -2.312458 -1.447237 -1.551447 H -1.609879 -1.049349 -0.771506 H -1.645789 -1.544958 -2.391035 H -2.534502 -2.476425 -1.352824 C -3.421762 -0.516577 -1.824976 O -3.141726 0.666858 -2.157412 N -4.647881 -1.016094 -1.708810 H -4.758136 -2.007817 -1.484854 C -5.857454 -0.250444 -1.998097 H -6.632231 -0.492433 -1.272930 H -5.645149 0.824478 -1.975842 H -6.118839 -0.436526 -3.045417 NMA-30water-NPT-pos-1_04517 FINAL SINGLE POINT ENERGY -248.231737081844 Magnitude (Debye) : 4.43814 C -2.309948 -1.448849 -1.550901 H -1.599369 -1.061481 -0.784788 H -1.658451 -1.544605 -2.401109 H -2.546882 -2.495889 -1.348971 C -3.427116 -0.522986 -1.820435 O -3.147888 0.668591 -2.159757 N -4.650756 -1.019663 -1.710237 H -4.785635 -2.017368 -1.470711 C -5.855248 -0.253399 -1.992257 H -6.638411 -0.522882 -1.270672 H -5.656818 0.821161 -1.977743 H -6.134074 -0.435222 -3.028003 NMA-30water-NPT-pos-1_04518 FINAL SINGLE POINT ENERGY -248.231174191519 Magnitude (Debye) : 4.49373 C -2.306306 -1.451174 -1.549834 H -1.596816 -1.075432 -0.799570 H -1.669512 -1.540082 -2.418484 H -2.563459 -2.512596 -1.340619 C -3.432105 -0.528376 -1.816205 O -3.154620 0.669631 -2.161815 N -4.653705 -1.023389 -1.711541 H -4.812014 -2.018599 -1.457757 C -5.852946 -0.256321 -1.986784 H -6.639869 -0.552370 -1.273181 H -5.667230 0.816207 -1.976545 H -6.153188 -0.437511 -3.011627 NMA-30water-NPT-pos-1_04519 FINAL SINGLE POINT ENERGY -248.231016997753 Magnitude (Debye) : 4.52844 C -2.301918 -1.454655 -1.548528 H -1.599706 -1.089619 -0.813008 H -1.680035 -1.532108 -2.441277 H -2.581943 -2.521346 -1.329423 C -3.436498 -0.532494 -1.812347 O -3.161934 0.669753 -2.163483 N -4.656747 -1.027400 -1.712665 H -4.835792 -2.010287 -1.446447 C -5.850779 -0.259333 -1.981560 H -6.635568 -0.579335 -1.280235 H -5.676111 0.810712 -1.971685 H -6.175553 -0.443743 -2.998335 NMA-30water-NPT-pos-1_04520 FINAL SINGLE POINT ENERGY -248.231119281093 Magnitude (Debye) : 4.54332 C -2.297208 -1.459543 -1.547448 H -1.604375 -1.102066 -0.821601 H -1.691663 -1.521534 -2.466193 H -2.600330 -2.519311 -1.316911 C -3.440099 -0.535213 -1.808892 O -3.169824 0.668809 -2.164681 N -4.659835 -1.031606 -1.713612 H -4.856029 -1.994276 -1.436541 C -5.848900 -0.262540 -1.976657 H -6.626053 -0.602820 -1.290213 H -5.683284 0.805781 -1.963007 H -6.199978 -0.453720 -2.988826 NMA-30water-NPT-pos-1_04521 FINAL SINGLE POINT ENERGY -248.231199060215 Magnitude (Debye) : 4.54026 C -2.292581 -1.465829 -1.547084 H -1.607214 -1.110995 -0.822375 H -1.705837 -1.509354 -2.489557 H -2.617208 -2.506389 -1.304259 C -3.442776 -0.536528 -1.805842 O -3.178275 0.666737 -2.165357 N -4.662863 -1.035719 -1.714453 H -4.872490 -1.975182 -1.427021 C -5.847405 -0.266002 -1.972333 H -6.613330 -0.622582 -1.300352 H -5.688742 0.802151 -1.950754 H -6.224716 -0.466680 -2.982366 NMA-30water-NPT-pos-1_04522 FINAL SINGLE POINT ENERGY -248.231140199787 Magnitude (Debye) : 4.52180 C -2.288312 -1.473199 -1.547759 H -1.606272 -1.115569 -0.814405 H -1.723228 -1.496696 -2.508279 H -2.631975 -2.485185 -1.292107 C -3.444477 -0.536554 -1.803180 O -3.187262 0.663560 -2.165497 N -4.665670 -1.039339 -1.715312 H -4.885563 -1.959218 -1.416269 C -5.846354 -0.269707 -1.968945 H -6.600350 -0.639005 -1.307303 H -5.692674 0.799933 -1.935514 H -6.247712 -0.481446 -2.977346 NMA-30water-NPT-pos-1_04523 FINAL SINGLE POINT ENERGY -248.231004923030 Magnitude (Debye) : 4.49004 C -2.284466 -1.481032 -1.549511 H -1.602130 -1.116311 -0.799631 H -1.743501 -1.484777 -2.520520 H -2.644947 -2.460686 -1.280443 C -3.445228 -0.535504 -1.800859 O -3.196745 0.659378 -2.165117 N -4.668088 -1.042130 -1.716313 H -4.895770 -1.951706 -1.402726 C -5.845808 -0.273586 -1.966818 H -6.590026 -0.652733 -1.308018 H -5.695429 0.798592 -1.918130 H -6.267001 -0.496668 -2.972065 NMA-30water-NPT-pos-1_04524 FINAL SINGLE POINT ENERGY -248.230791091007 Magnitude (Debye) : 4.44476 C -2.280955 -1.488516 -1.552111 H -1.597261 -1.114801 -0.782144 H -1.765324 -1.474819 -2.526052 H -2.657224 -2.439275 -1.268663 C -3.445123 -0.533677 -1.798813 O -3.206668 0.654363 -2.164259 N -4.669997 -1.044031 -1.717502 H -4.903004 -1.954149 -1.385894 C -5.845874 -0.277566 -1.966105 H -6.584057 -0.664093 -1.300794 H -5.697445 0.797162 -1.899610 H -6.281103 -0.511075 -2.965360 NMA-30water-NPT-pos-1_04525 FINAL SINGLE POINT ENERGY -248.230522012755 Magnitude (Debye) : 4.38370 C -2.277680 -1.494885 -1.555153 H -1.594542 -1.112928 -0.766541 H -1.786551 -1.467945 -2.526345 H -2.670055 -2.426689 -1.256013 C -3.444310 -0.531433 -1.796952 O -3.216948 0.648747 -2.162989 N -4.671358 -1.045311 -1.718804 H -4.906227 -1.963402 -1.366846 C -5.846728 -0.281617 -1.966710 H -6.582202 -0.672678 -1.285936 H -5.699165 0.794604 -1.881037 H -6.289293 -0.523678 -2.956956 NMA-30water-NPT-pos-1_04526 FINAL SINGLE POINT ENERGY -248.230373249508 Magnitude (Debye) : 4.30614 C -2.274691 -1.499685 -1.558120 H -1.596056 -1.112250 -0.756512 H -1.804572 -1.465085 -2.524271 H -2.683789 -2.425504 -1.242385 C -3.442968 -0.529180 -1.795173 O -3.227480 0.642811 -2.161385 N -4.672172 -1.046418 -1.720059 H -4.904008 -1.973808 -1.347681 C -5.848568 -0.285769 -1.968294 H -6.582556 -0.677461 -1.265603 H -5.700960 0.790148 -1.863503 H -6.291722 -0.533892 -2.947577 NMA-30water-NPT-pos-1_04527 FINAL SINGLE POINT ENERGY -248.230591727202 Magnitude (Debye) : 4.21630 C -2.272242 -1.502894 -1.560471 H -1.602544 -1.113642 -0.754096 H -1.816875 -1.466915 -2.523258 H -2.697225 -2.434039 -1.228862 C -3.441297 -0.527349 -1.793365 O -3.238134 0.636872 -2.159534 N -4.672438 -1.047769 -1.721097 H -4.895322 -1.980117 -1.330526 C -5.851534 -0.290081 -1.970357 H -6.582570 -0.677328 -1.242962 H -5.703067 0.783530 -1.848039 H -6.289383 -0.541592 -2.938862 NMA-30water-NPT-pos-1_04528 FINAL SINGLE POINT ENERGY -248.231404699790 Magnitude (Debye) : 4.12393 C -2.270707 -1.504821 -1.561805 H -1.613267 -1.117156 -0.759411 H -1.821768 -1.473857 -2.525878 H -2.708032 -2.447702 -1.217433 C -3.439496 -0.526368 -1.791427 O -3.248770 0.631259 -2.157522 N -4.672126 -1.049623 -1.721791 H -4.880026 -1.979278 -1.316798 C -5.855643 -0.294613 -1.972349 H -6.580104 -0.671653 -1.221219 H -5.705551 0.775089 -1.835565 H -6.283891 -0.547067 -2.933042 NMA-30water-NPT-pos-1_04529 FINAL SINGLE POINT ENERGY -248.232763888377 Magnitude (Debye) : 4.04224 C -2.270451 -1.505906 -1.562040 H -1.626079 -1.121992 -0.770646 H -1.818978 -1.486069 -2.532495 H -2.713825 -2.461409 -1.210156 C -3.437753 -0.526619 -1.789280 O -3.259239 0.626293 -2.155429 N -4.671173 -1.052030 -1.722088 H -4.858953 -1.971110 -1.306831 C -5.860771 -0.299402 -1.973790 H -6.574086 -0.660624 -1.202875 H -5.708291 0.765709 -1.826846 H -6.277071 -0.550851 -2.932275 NMA-30water-NPT-pos-1_04530 FINAL SINGLE POINT ENERGY -248.234113891516 Magnitude (Debye) : 3.98451 C -2.271732 -1.506581 -1.561481 H -1.637712 -1.126608 -0.784365 H -1.809724 -1.503388 -2.540961 H -2.713026 -2.471319 -1.208451 C -3.436236 -0.528393 -1.786897 O -3.269408 0.622246 -2.153321 N -4.669516 -1.054838 -1.722031 H -4.833768 -1.958346 -1.299707 C -5.866694 -0.304469 -1.974387 H -6.564784 -0.645299 -1.189281 H -5.711012 0.756613 -1.822474 H -6.270434 -0.553460 -2.937742 NMA-30water-NPT-pos-1_04531 FINAL SINGLE POINT ENERGY -248.235008962314 Magnitude (Debye) : 3.96048 C -2.274654 -1.507189 -1.560688 H -1.644530 -1.129116 -0.796416 H -1.796221 -1.525221 -2.547640 H -2.705243 -2.475580 -1.212750 C -3.435090 -0.531832 -1.784306 O -3.279163 0.619309 -2.151247 N -4.667120 -1.057740 -1.721744 H -4.806656 -1.946036 -1.293381 C -5.873128 -0.309810 -1.974108 H -6.553787 -0.627485 -1.180422 H -5.713341 0.749039 -1.822874 H -6.264787 -0.555165 -2.948896 NMA-30water-NPT-pos-1_04532 FINAL SINGLE POINT ENERGY -248.235575149938 Magnitude (Debye) : 3.97310 C -2.279116 -1.507917 -1.560227 H -1.643863 -1.128049 -0.803568 H -1.780931 -1.550509 -2.548956 H -2.691312 -2.474500 -1.222400 C -3.434417 -0.536895 -1.781601 O -3.288418 0.617570 -2.149227 N -4.664019 -1.060403 -1.721384 H -4.779805 -1.939757 -1.285397 C -5.879751 -0.315389 -1.973189 H -6.543717 -0.609451 -1.174956 H -5.714891 0.743862 -1.828308 H -6.260198 -0.555959 -2.963415 NMA-30water-NPT-pos-1_04533 FINAL SINGLE POINT ENERGY -248.235835172867 Magnitude (Debye) : 4.01739 C -2.284751 -1.508728 -1.560432 H -1.635383 -1.123178 -0.805140 H -1.765944 -1.577818 -2.542574 H -2.673147 -2.470462 -1.235730 C -3.434279 -0.543345 -1.778931 O -3.297111 0.616999 -2.147257 N -4.660341 -1.062677 -1.721040 H -4.754889 -1.942734 -1.274272 C -5.886218 -0.321124 -1.972031 H -6.537606 -0.593499 -1.170686 H -5.715362 0.741275 -1.838844 H -6.256319 -0.555741 -2.977944 NMA-30water-NPT-pos-1_04534 FINAL SINGLE POINT ENERGY -248.235221391208 Magnitude (Debye) : 4.08144 C -2.290959 -1.509369 -1.561316 H -1.621425 -1.115694 -0.803233 H -1.752613 -1.605517 -2.527990 H -2.653380 -2.467438 -1.250280 C -3.434688 -0.550772 -1.776481 O -3.305200 0.617459 -2.145303 N -4.656309 -1.064740 -1.720651 H -4.732909 -1.953797 -1.260613 C -5.892207 -0.326893 -1.971041 H -6.537923 -0.581442 -1.165550 H -5.714625 0.740685 -1.854284 H -6.252790 -0.554560 -2.989186 NMA-30water-NPT-pos-1_04535 FINAL SINGLE POINT ENERGY -248.233465678718 Magnitude (Debye) : 4.15117 C -2.297061 -1.509507 -1.562644 H -1.605913 -1.107586 -0.801348 H -1.741381 -1.631983 -2.506642 H -2.634726 -2.469751 -1.263330 C -3.435612 -0.558644 -1.774451 O -3.312657 0.618732 -2.143309 N -4.652208 -1.067026 -1.720023 H -4.714456 -1.968274 -1.246811 C -5.897473 -0.332568 -1.970461 H -6.545561 -0.574170 -1.158801 H -5.712756 0.740859 -1.874080 H -6.249531 -0.552787 -2.994816 NMA-30water-NPT-pos-1_04536 FINAL SINGLE POINT ENERGY -248.231135061396 Magnitude (Debye) : 4.21470 C -2.302496 -1.508937 -1.564028 H -1.592843 -1.100784 -0.802656 H -1.731791 -1.655815 -2.481653 H -2.619173 -2.480046 -1.272662 C -3.436979 -0.566378 -1.773034 O -3.319460 0.620560 -2.141210 N -4.648334 -1.070016 -1.718931 H -4.700000 -1.980809 -1.235677 C -5.901878 -0.338044 -1.970288 H -6.559391 -0.571568 -1.151592 H -5.709991 0.740304 -1.897285 H -6.246842 -0.551179 -2.994011 NMA-30water-NPT-pos-1_04537 FINAL SINGLE POINT ENERGY -248.228965402432 Magnitude (Debye) : 4.26464 C -2.306932 -1.507752 -1.565018 H -1.585193 -1.096583 -0.808938 H -1.722724 -1.675995 -2.457176 H -2.607466 -2.497586 -1.277186 C -3.438694 -0.573409 -1.772393 O -3.325589 0.622676 -2.138930 N -4.644960 -1.074055 -1.717202 H -4.689963 -1.987641 -1.229265 C -5.905368 -0.343251 -1.970299 H -6.576715 -0.572793 -1.146446 H -5.706641 0.737703 -1.922591 H -6.245381 -0.550833 -2.987598 NMA-30water-NPT-pos-1_04538 FINAL SINGLE POINT ENERGY -248.227407438500 Magnitude (Debye) : 4.29807 C -2.310264 -1.506337 -1.565217 H -1.584408 -1.095396 -0.820248 H -1.712945 -1.691917 -2.437334 H -2.599282 -2.518380 -1.276977 C -3.440648 -0.579256 -1.772652 O -3.331024 0.624834 -2.136401 N -4.642316 -1.079273 -1.714763 H -4.684676 -1.987623 -1.228324 C -5.907914 -0.348164 -1.970159 H -6.594294 -0.576711 -1.146053 H -5.702983 0.732278 -1.948453 H -6.246038 -0.553073 -2.977815 NMA-30water-NPT-pos-1_04539 FINAL SINGLE POINT ENERGY -248.226626105890 Magnitude (Debye) : 4.31614 C -2.312536 -1.505229 -1.564421 H -1.590206 -1.096701 -0.834955 H -1.701859 -1.703248 -2.424984 H -2.593845 -2.537046 -1.272832 C -3.442752 -0.583561 -1.773888 O -3.335751 0.626832 -2.133566 N -4.640580 -1.085559 -1.711660 H -4.684333 -1.982446 -1.232139 C -5.909485 -0.352800 -1.969561 H -6.609342 -0.582249 -1.152171 H -5.699209 0.723998 -1.973283 H -6.249713 -0.559242 -2.967651 NMA-30water-NPT-pos-1_04540 FINAL SINGLE POINT ENERGY -248.226564795109 Magnitude (Debye) : 4.32284 C -2.313856 -1.504956 -1.562718 H -1.600628 -1.099095 -0.849990 H -1.690070 -1.709722 -2.420906 H -2.590438 -2.548841 -1.265773 C -3.444942 -0.586122 -1.776134 O -3.339772 0.628515 -2.130390 N -4.639877 -1.092580 -1.708051 H -4.688974 -1.976362 -1.238638 C -5.910046 -0.357225 -1.968345 H -6.620187 -0.588606 -1.165020 H -5.695409 0.713574 -1.995647 H -6.256979 -0.570417 -2.959774 NMA-30water-NPT-pos-1_04541 FINAL SINGLE POINT ENERGY -248.227221219851 Magnitude (Debye) : 4.32354 C -2.314365 -1.505926 -1.560460 H -1.612421 -1.100532 -0.861399 H -1.679324 -1.711054 -2.423860 H -2.588642 -2.550876 -1.256715 C -3.447197 -0.586894 -1.779370 O -3.343101 0.629784 -2.126866 N -4.640264 -1.099866 -1.704169 H -4.698464 -1.975020 -1.244983 C -5.909559 -0.361556 -1.966594 H -6.626573 -0.595345 -1.183128 H -5.691595 0.702276 -2.014440 H -6.267710 -0.587101 -2.955418 NMA-30water-NPT-pos-1_04542 FINAL SINGLE POINT ENERGY -248.228910058916 Magnitude (Debye) : 4.32169 C -2.314197 -1.508326 -1.558132 H -1.622069 -1.098892 -0.865435 H -1.671859 -1.707068 -2.431369 H -2.588402 -2.542595 -1.246286 C -3.449528 -0.585990 -1.783521 O -3.345770 0.630589 -2.123012 N -4.641747 -1.106983 -1.700225 H -4.712410 -1.982988 -1.248874 C -5.908009 -0.365944 -1.964647 H -6.629647 -0.602406 -1.203552 H -5.687760 0.691591 -2.028980 H -6.280910 -0.609021 -2.953893 NMA-30water-NPT-pos-1_04543 FINAL SINGLE POINT ENERGY -248.231409951969 Magnitude (Debye) : 4.31616 C -2.313415 -1.512033 -1.556158 H -1.627350 -1.092861 -0.860081 H -1.669624 -1.697883 -2.440662 H -2.590038 -2.525859 -1.234681 C -3.451976 -0.583668 -1.788458 O -3.347824 0.630938 -2.118872 N -4.644288 -1.113747 -1.696304 H -4.729988 -2.000939 -1.249992 C -5.905405 -0.370552 -1.963002 H -6.631541 -0.609996 -1.222503 H -5.683954 0.682788 -2.039011 H -6.294885 -0.635151 -2.953057 NMA-30water-NPT-pos-1_04544 FINAL SINGLE POINT ENERGY -248.233710965746 Magnitude (Debye) : 4.30157 C -2.311951 -1.516564 -1.554748 H -1.628480 -1.082654 -0.846146 H -1.673705 -1.684055 -2.449398 H -2.594211 -2.504709 -1.221584 C -3.454592 -0.580307 -1.793993 O -3.349313 0.630888 -2.114509 N -4.647821 -1.120267 -1.692345 H -4.749823 -2.025051 -1.250202 C -5.901815 -0.375523 -1.962152 H -6.634439 -0.618316 -1.236419 H -5.680337 0.676542 -2.044625 H -6.307671 -0.663940 -2.950372 NMA-30water-NPT-pos-1_04545 FINAL SINGLE POINT ENERGY -248.235082762844 Magnitude (Debye) : 4.27255 C -2.309649 -1.521159 -1.553878 H -1.627829 -1.069964 -0.826962 H -1.684075 -1.666603 -2.456129 H -2.601772 -2.484518 -1.206262 C -3.457437 -0.576382 -1.799895 O -3.350291 0.630545 -2.109998 N -4.652244 -1.126791 -1.688219 H -4.770149 -2.049300 -1.252297 C -5.897405 -0.380972 -1.962407 H -6.639376 -0.627210 -1.243156 H -5.677192 0.672732 -2.046146 H -6.317507 -0.693650 -2.943896 NMA-30water-NPT-pos-1_04546 FINAL SINGLE POINT ENERGY -248.235766741073 Magnitude (Debye) : 4.22725 C -2.306407 -1.524999 -1.553341 H -1.628492 -1.057170 -0.806917 H -1.699569 -1.646948 -2.460541 H -2.613351 -2.470205 -1.188043 C -3.460565 -0.572426 -1.805896 O -3.350802 0.630054 -2.105413 N -4.657393 -1.133510 -1.683827 H -4.789170 -2.068337 -1.258565 C -5.892457 -0.386978 -1.963797 H -6.645494 -0.635953 -1.242646 H -5.674881 0.670507 -2.044035 H -6.323190 -0.722670 -2.932866 NMA-30water-NPT-pos-1_04547 FINAL SINGLE POINT ENERGY -248.236186759729 Magnitude (Debye) : 4.16909 C -2.302305 -1.527487 -1.552796 H -1.632946 -1.046466 -0.789978 H -1.718076 -1.626770 -2.463489 H -2.628733 -2.464026 -1.167112 C -3.464021 -0.568987 -1.811714 O -3.350878 0.629577 -2.100819 N -4.663030 -1.140440 -1.679145 H -4.805421 -2.079208 -1.270096 C -5.887326 -0.393580 -1.966088 H -6.650352 -0.643397 -1.236546 H -5.673741 0.668566 -2.038852 H -6.324276 -0.749774 -2.917898 NMA-30water-NPT-pos-1_04548 FINAL SINGLE POINT ENERGY -248.236194292308 Magnitude (Debye) : 4.10642 C -2.297665 -1.528405 -1.551815 H -1.642365 -1.039301 -0.778812 H -1.736961 -1.607813 -2.466695 H -2.646459 -2.464562 -1.145056 C -3.467840 -0.566579 -1.817079 O -3.350545 0.629267 -2.096269 N -4.668852 -1.147393 -1.674235 H -4.818000 -2.082004 -1.286621 C -5.882359 -0.400757 -1.968877 H -6.651054 -0.648371 -1.227250 H -5.674002 0.665569 -2.031264 H -6.321167 -0.774276 -2.900919 NMA-30water-NPT-pos-1_04549 FINAL SINGLE POINT ENERGY -248.235357761467 Magnitude (Debye) : 4.05192 C -2.292988 -1.527864 -1.550001 H -1.656456 -1.036111 -0.774431 H -1.753716 -1.591645 -2.472012 H -2.664111 -2.467879 -1.124556 C -3.472044 -0.565618 -1.821754 O -3.349836 0.629241 -2.091801 N -4.674514 -1.153987 -1.669242 H -4.826680 -2.079951 -1.306628 C -5.877827 -0.408432 -1.971691 H -6.645382 -0.650072 -1.216925 H -5.675704 0.660513 -2.022060 H -6.315027 -0.796073 -2.884839 NMA-30water-NPT-pos-1_04550 FINAL SINGLE POINT ENERGY -248.233753025909 Magnitude (Debye) : 4.02073 C -2.288830 -1.526158 -1.547163 H -1.673508 -1.036213 -0.776078 H -1.766663 -1.579477 -2.480377 H -2.679089 -2.469697 -1.108463 C -3.476634 -0.566376 -1.825558 O -3.348797 0.629552 -2.087439 N -4.679659 -1.159707 -1.664363 H -4.831854 -2.078772 -1.327758 C -5.873896 -0.416483 -1.974099 H -6.632499 -0.648282 -1.206946 H -5.678670 0.653012 -2.012150 H -6.307499 -0.815498 -2.872883 NMA-30water-NPT-pos-1_04551 FINAL SINGLE POINT ENERGY -248.232098656745 Magnitude (Debye) : 4.02596 C -2.285699 -1.523633 -1.543434 H -1.690608 -1.037835 -0.781323 H -1.775356 -1.572068 -2.491045 H -2.689324 -2.467013 -1.098955 C -3.481575 -0.568942 -1.828376 O -3.347494 0.630172 -2.083196 N -4.683966 -1.164064 -1.659785 H -4.834198 -2.084600 -1.347737 C -5.870651 -0.424781 -1.975800 H -6.613180 -0.643406 -1.197662 H -5.682511 0.643403 -2.002537 H -6.300206 -0.832957 -2.867594 NMA-30water-NPT-pos-1_04552 FINAL SINGLE POINT ENERGY -248.231042050290 Magnitude (Debye) : 4.07193 C -2.283992 -1.520600 -1.539263 H -1.704145 -1.038426 -0.786570 H -1.780413 -1.569730 -2.501695 H -2.693683 -2.458796 -1.097075 C -3.486790 -0.573224 -1.830154 O -3.346013 0.630995 -2.079075 N -4.687203 -1.166844 -1.655597 H -4.834070 -2.100505 -1.365586 C -5.868137 -0.433236 -1.976708 H -6.589694 -0.636393 -1.188431 H -5.686673 0.632656 -1.994264 H -6.294237 -0.848483 -2.869841 NMA-30water-NPT-pos-1_04553 FINAL SINGLE POINT ENERGY -248.230344434241 Magnitude (Debye) : 4.15051 C -2.283945 -1.517258 -1.535250 H -1.710834 -1.035454 -0.788298 H -1.782951 -1.572356 -2.509330 H -2.692112 -2.446112 -1.102563 C -3.492147 -0.578966 -1.830893 O -3.344453 0.631852 -2.075071 N -4.689267 -1.168270 -1.651764 H -4.831141 -2.124223 -1.382093 C -5.866394 -0.441808 -1.976962 H -6.565324 -0.628529 -1.177897 H -5.690527 0.622080 -1.988326 H -6.289884 -0.861502 -2.878400 NMA-30water-NPT-pos-1_04554 FINAL SINGLE POINT ENERGY -248.229617837017 Magnitude (Debye) : 4.24471 C -2.285565 -1.513591 -1.531903 H -1.709075 -1.027572 -0.784816 H -1.783997 -1.579455 -2.511368 H -2.685612 -2.431971 -1.113864 C -3.497465 -0.585784 -1.830636 O -3.342922 0.632536 -2.071177 N -4.690156 -1.168884 -1.648182 H -4.824685 -2.149574 -1.398966 C -5.865473 -0.450485 -1.976843 H -6.543535 -0.621150 -1.164610 H -5.693475 0.612884 -1.985571 H -6.286809 -0.871024 -2.890407 NMA-30water-NPT-pos-1_04555 FINAL SINGLE POINT ENERGY -248.228859691454 Magnitude (Debye) : 4.33615 C -2.288597 -1.509339 -1.529460 H -1.699790 -1.015396 -0.777325 H -1.784119 -1.590217 -2.506433 H -2.675993 -2.420799 -1.128377 C -3.502511 -0.593218 -1.829453 O -3.341511 0.632825 -2.067377 N -4.689922 -1.169290 -1.644753 H -4.814149 -2.169954 -1.417622 C -5.865434 -0.459241 -1.976614 H -6.526949 -0.615320 -1.147901 H -5.695065 0.605709 -1.986587 H -6.284451 -0.876112 -2.902399 NMA-30water-NPT-pos-1_04556 FINAL SINGLE POINT ENERGY -248.228440714224 Magnitude (Debye) : 4.41035 C -2.292612 -1.504115 -1.527861 H -1.685979 -1.001170 -0.769240 H -1.783276 -1.603608 -2.494716 H -2.665296 -2.417190 -1.143086 C -3.507011 -0.600764 -1.827424 O -3.340291 0.632510 -2.063646 N -4.688639 -1.169950 -1.641434 H -4.799494 -2.180946 -1.438602 C -5.866335 -0.467992 -1.976384 H -6.516598 -0.611627 -1.128613 H -5.695067 0.600363 -1.991609 H -6.282416 -0.876329 -2.911369 NMA-30water-NPT-pos-1_04557 FINAL SINGLE POINT ENERGY -248.228679380836 Magnitude (Debye) : 4.45869 C -2.297188 -1.497649 -1.526819 H -1.671398 -0.987659 -0.764424 H -1.780879 -1.618513 -2.477949 H -2.654922 -2.423880 -1.155552 C -3.510681 -0.607920 -1.824643 O -3.339310 0.631407 -2.059954 N -4.686403 -1.171103 -1.638233 H -4.781246 -2.181411 -1.461571 C -5.868224 -0.476585 -1.976057 H -6.511912 -0.610185 -1.109099 H -5.693499 0.595884 -2.000474 H -6.280709 -0.872003 -2.915498 NMA-30water-NPT-pos-1_04558 FINAL SINGLE POINT ENERGY -248.229186526697 Magnitude (Debye) : 4.47878 C -2.302043 -1.490017 -1.525915 H -1.659357 -0.977141 -0.765705 H -1.776013 -1.633862 -2.458973 H -2.645019 -2.440004 -1.164702 C -3.513259 -0.614206 -1.821213 O -3.338596 0.629377 -2.056269 N -4.683347 -1.172741 -1.635203 H -4.760394 -2.173737 -1.485538 C -5.871092 -0.484820 -1.975379 H -6.511351 -0.610797 -1.092454 H -5.690584 0.590924 -2.012635 H -6.279816 -0.864262 -2.914491 NMA-30water-NPT-pos-1_04559 FINAL SINGLE POINT ENERGY -248.229316950667 Magnitude (Debye) : 4.47443 C -2.307040 -1.481669 -1.524733 H -1.652020 -0.970852 -0.774196 H -1.767858 -1.648692 -2.440896 H -2.634707 -2.461210 -1.170783 C -3.514530 -0.619196 -1.817246 O -3.338169 0.626332 -2.052570 N -4.679636 -1.174633 -1.632426 H -4.738194 -2.163462 -1.509164 C -5.874841 -0.492481 -1.974024 H -6.513222 -0.613129 -1.081468 H -5.686667 0.584249 -2.027227 H -6.280635 -0.854896 -2.909542 NMA-30water-NPT-pos-1_04560 FINAL SINGLE POINT ENERGY -248.229117126927 Magnitude (Debye) : 4.45380 C -2.312105 -1.473289 -1.523021 H -1.650097 -0.968804 -0.789164 H -1.756229 -1.662085 -2.426063 H -2.622928 -2.481608 -1.174636 C -3.514360 -0.622537 -1.812862 O -3.338041 0.622248 -2.048844 N -4.675484 -1.176432 -1.629978 H -4.715884 -2.157676 -1.531191 C -5.879287 -0.499384 -1.971703 H -6.516291 -0.616841 -1.077800 H -5.682132 0.575174 -2.043183 H -6.284289 -0.846062 -2.902895 NMA-30water-NPT-pos-1_04561 FINAL SINGLE POINT ENERGY -248.229286115157 Magnitude (Debye) : 4.42450 C -2.317148 -1.465625 -1.520796 H -1.652741 -0.969782 -0.808166 H -1.741961 -1.673055 -2.415363 H -2.609130 -2.495916 -1.177005 C -3.512712 -0.623989 -1.808185 O -3.338224 0.617175 -2.045104 N -4.671144 -1.177905 -1.627909 H -4.694413 -2.161718 -1.550884 C -5.884194 -0.505425 -1.968263 H -6.520119 -0.621651 -1.081542 H -5.677344 0.563793 -2.059368 H -6.291765 -0.839839 -2.896974 NMA-30water-NPT-pos-1_04562 FINAL SINGLE POINT ENERGY -248.229853404295 Magnitude (Debye) : 4.38843 C -2.322042 -1.459366 -1.518337 H -1.657676 -0.971549 -0.827442 H -1.726861 -1.680523 -2.408274 H -2.593504 -2.500720 -1.178214 C -3.509664 -0.623457 -1.803330 O -3.338727 0.611252 -2.041380 N -4.666889 -1.179155 -1.626223 H -4.674379 -2.175832 -1.568179 C -5.889312 -0.510611 -1.963775 H -6.525158 -0.627361 -1.091113 H -5.672616 0.550964 -2.074723 H -6.303464 -0.837763 -2.893303 NMA-30water-NPT-pos-1_04563 FINAL SINGLE POINT ENERGY -248.230387995272 Magnitude (Debye) : 4.34153 C -2.326623 -1.455034 -1.516066 H -1.661806 -0.971378 -0.842753 H -1.713198 -1.683453 -2.403526 H -2.576915 -2.494978 -1.178092 C -3.505398 -0.621023 -1.798395 O -3.339546 0.604706 -2.037722 N -4.662959 -1.180614 -1.624903 H -4.656214 -2.195084 -1.583353 C -5.894413 -0.515056 -1.958561 H -6.532584 -0.633872 -1.103541 H -5.668213 0.538064 -2.088365 H -6.318882 -0.840520 -2.891769 NMA-30water-NPT-pos-1_04564 FINAL SINGLE POINT ENERGY -248.230997485623 Magnitude (Debye) : 4.27845 C -2.330653 -1.452866 -1.514365 H -1.662474 -0.967010 -0.850768 H -1.703056 -1.681077 -2.399859 H -2.560738 -2.480129 -1.175962 C -3.500191 -0.616956 -1.793440 O -3.340655 0.597860 -2.034194 N -4.659522 -1.182799 -1.623925 H -4.640360 -2.212601 -1.596620 C -5.899297 -0.518952 -1.953116 H -6.543800 -0.641136 -1.115202 H -5.664392 0.526582 -2.099637 H -6.336638 -0.847953 -2.890714 NMA-30water-NPT-pos-1_04565 FINAL SINGLE POINT ENERGY -248.232058082978 Magnitude (Debye) : 4.19716 C -2.333771 -1.452709 -1.513425 H -1.658900 -0.957694 -0.850450 H -1.697832 -1.673075 -2.396530 H -2.546652 -2.459989 -1.170657 C -3.494381 -0.611700 -1.788477 O -3.341999 0.591110 -2.030860 N -4.656654 -1.186068 -1.623271 H -4.627265 -2.222879 -1.607995 C -5.903819 -0.522513 -1.947933 H -6.559591 -0.649045 -1.123028 H -5.661461 0.517667 -2.108077 H -6.354859 -0.859325 -2.887765 NMA-30water-NPT-pos-1_04566 FINAL SINGLE POINT ENERGY -248.233489610458 Magnitude (Debye) : 4.10089 C -2.335510 -1.454035 -1.513194 H -1.652656 -0.944559 -0.843395 H -1.697985 -1.659689 -2.393518 H -2.536376 -2.440146 -1.160648 C -3.488344 -0.605840 -1.783476 O -3.343498 0.584909 -2.027791 N -4.654360 -1.190510 -1.622924 H -4.617292 -2.223475 -1.617384 C -5.907919 -0.525938 -1.943333 H -6.579267 -0.657287 -1.125651 H -5.659830 0.511806 -2.113363 H -6.371680 -0.873673 -2.880830 NMA-30water-NPT-pos-1_04567 FINAL SINGLE POINT ENERGY -248.234873956513 Magnitude (Debye) : 3.99803 C -2.335420 -1.456116 -1.513430 H -1.646723 -0.929987 -0.832822 H -1.703009 -1.641741 -2.391543 H -2.531262 -2.426338 -1.144513 C -3.482464 -0.600046 -1.778371 O -3.345067 0.579726 -2.025054 N -4.652603 -1.195923 -1.622863 H -4.610636 -2.215536 -1.624712 C -5.911629 -0.529383 -1.939387 H -6.600415 -0.665299 -1.123728 H -5.660006 0.508725 -2.115273 H -6.385653 -0.890085 -2.868798 NMA-30water-NPT-pos-1_04568 FINAL SINGLE POINT ENERGY -248.235937520504 Magnitude (Debye) : 3.90113 C -2.333234 -1.458334 -1.513761 H -1.644022 -0.916597 -0.822133 H -1.711594 -1.620571 -2.391896 H -2.531807 -2.421901 -1.121838 C -3.477099 -0.594988 -1.773081 O -3.346620 0.575994 -2.022710 N -4.651324 -1.201838 -1.623060 H -4.607263 -2.203662 -1.629990 C -5.915033 -0.532951 -1.935949 H -6.619539 -0.672385 -1.119192 H -5.662525 0.507558 -2.113697 H -6.395972 -0.907893 -2.851841 NMA-30water-NPT-pos-1_04569 FINAL SINGLE POINT ENERGY -248.236560208159 Magnitude (Debye) : 3.82548 C -2.328943 -1.460414 -1.513726 H -1.646404 -0.906472 -0.813926 H -1.721975 -1.597871 -2.396074 H -2.537344 -2.425958 -1.094043 C -3.472558 -0.591250 -1.767534 O -3.348091 0.574052 -2.020803 N -4.650467 -1.207615 -1.623484 H -4.606921 -2.194802 -1.633326 C -5.918191 -0.536688 -1.932754 H -6.633187 -0.677933 -1.114082 H -5.667841 0.507174 -2.108691 H -6.402567 -0.926765 -2.831402 NMA-30water-NPT-pos-1_04570 FINAL SINGLE POINT ENERGY -248.237047631748 Magnitude (Debye) : 3.78547 C -2.322782 -1.462425 -1.512872 H -1.654244 -0.900774 -0.809569 H -1.732482 -1.575428 -2.405169 H -2.546207 -2.434140 -1.064307 C -3.469084 -0.589246 -1.761694 O -3.349449 0.574096 -2.019359 N -4.649988 -1.212655 -1.624102 H -4.609262 -2.195402 -1.634868 C -5.921111 -0.540597 -1.929509 H -6.638934 -0.681590 -1.109634 H -5.676222 0.506544 -2.100561 H -6.406045 -0.946693 -2.809891 NMA-30water-NPT-pos-1_04571 FINAL SINGLE POINT ENERGY -248.237600295098 Magnitude (Debye) : 3.78953 C -2.315139 -1.464607 -1.510898 H -1.666405 -0.899583 -0.809084 H -1.742086 -1.554862 -2.419174 H -2.556261 -2.441106 -1.036557 C -3.466841 -0.589171 -1.755580 O -3.350699 0.576141 -2.018375 N -4.649843 -1.216691 -1.624894 H -4.614032 -2.207522 -1.634707 C -5.923734 -0.544660 -1.925979 H -6.635922 -0.683365 -1.105855 H -5.687681 0.505023 -2.089894 H -6.407442 -0.967847 -2.790093 NMA-30water-NPT-pos-1_04572 FINAL SINGLE POINT ENERGY -248.237701126165 Magnitude (Debye) : 3.83712 C -2.306472 -1.467208 -1.507776 H -1.680393 -0.901877 -0.811180 H -1.750678 -1.537478 -2.436583 H -2.565458 -2.442721 -1.014325 C -3.465908 -0.590978 -1.749269 O -3.351878 0.580018 -2.017813 N -4.649980 -1.219895 -1.625845 H -4.621101 -2.227290 -1.632812 C -5.925960 -0.548873 -1.922048 H -6.624955 -0.683645 -1.101491 H -5.701939 0.502486 -2.077561 H -6.407826 -0.990273 -2.774334 NMA-30water-NPT-pos-1_04573 FINAL SINGLE POINT ENERGY -248.236894782092 Magnitude (Debye) : 3.92035 C -2.297252 -1.470385 -1.503762 H -1.692744 -0.905683 -0.813498 H -1.758846 -1.524242 -2.454636 H -2.572204 -2.437047 -1.000022 C -3.466269 -0.594406 -1.742889 O -3.353039 0.585399 -2.017600 N -4.650334 -1.222696 -1.626948 H -4.630302 -2.247487 -1.629076 C -5.927669 -0.553270 -1.917753 H -6.608208 -0.683148 -1.094325 H -5.718448 0.499306 -2.064640 H -6.407859 -1.013551 -2.763678 NMA-30water-NPT-pos-1_04574 FINAL SINGLE POINT ENERGY -248.235628728946 Magnitude (Debye) : 4.02707 C -2.287922 -1.474148 -1.499292 H -1.699795 -0.908601 -0.813301 H -1.767351 -1.515814 -2.470121 H -2.575565 -2.424547 -0.994603 C -3.467814 -0.599029 -1.736588 O -3.354237 0.591838 -2.017629 N -4.650830 -1.225501 -1.628193 H -4.641293 -2.261407 -1.623396 C -5.928760 -0.557931 -1.913263 H -6.588528 -0.682792 -1.081863 H -5.736460 0.496157 -2.052293 H -6.407613 -1.036629 -2.757590 NMA-30water-NPT-pos-1_04575 FINAL SINGLE POINT ENERGY -248.234561212540 Magnitude (Debye) : 4.14381 C -2.278828 -1.478290 -1.494828 H -1.698846 -0.908776 -0.808656 H -1.776625 -1.512569 -2.480299 H -2.575390 -2.407994 -0.997447 C -3.470360 -0.604316 -1.730521 O -3.355519 0.598833 -2.017770 N -4.651383 -1.228531 -1.629570 H -4.653558 -2.265200 -1.615728 C -5.929197 -0.562965 -1.908772 H -6.568451 -0.683476 -1.062385 H -5.755150 0.493691 -2.041610 H -6.406737 -1.057984 -2.754257 NMA-30water-NPT-pos-1_04576 FINAL SINGLE POINT ENERGY -248.233666456520 Magnitude (Debye) : 4.25804 C -2.270150 -1.482338 -1.490696 H -1.689205 -0.905901 -0.799578 H -1.786487 -1.514577 -2.483602 H -2.572346 -2.392148 -1.006426 C -3.473663 -0.609696 -1.724828 O -3.356931 0.605870 -2.017885 N -4.651911 -1.231772 -1.631073 H -4.666505 -2.258638 -1.606091 C -5.929045 -0.568465 -1.904371 H -6.549320 -0.685850 -1.035983 H -5.773740 0.492192 -2.033446 H -6.404840 -1.076056 -2.751354 NMA-30water-NPT-pos-1_04577 FINAL SINGLE POINT ENERGY -248.232282987429 Magnitude (Debye) : 4.36042 C -2.261908 -1.485613 -1.487005 H -1.672352 -0.901465 -0.788201 H -1.796070 -1.521613 -2.480029 H -2.567723 -2.382831 -1.018363 C -3.477436 -0.614611 -1.719628 O -3.358512 0.612468 -2.017844 N -4.652333 -1.234977 -1.632702 H -4.679563 -2.245086 -1.594488 C -5.928447 -0.574462 -1.899969 H -6.531068 -0.690190 -1.004901 H -5.791572 0.491349 -2.028312 H -6.401831 -1.089706 -2.746832 NMA-30water-NPT-pos-1_04578 FINAL SINGLE POINT ENERGY -248.230379106595 Magnitude (Debye) : 4.44632 C -2.254068 -1.487457 -1.483636 H -1.651126 -0.898020 -0.777775 H -1.803921 -1.533190 -2.471216 H -2.562831 -2.384961 -1.030133 C -3.481370 -0.618560 -1.715010 O -3.360297 0.618207 -2.017534 N -4.652570 -1.237720 -1.634472 H -4.692275 -2.230748 -1.580799 C -5.927580 -0.580898 -1.895315 H -6.512790 -0.696431 -0.972857 H -5.808125 0.490297 -2.026346 H -6.398119 -1.098525 -2.739470 NMA-30water-NPT-pos-1_04579 FINAL SINGLE POINT ENERGY -248.228807348073 Magnitude (Debye) : 4.51525 C -2.246684 -1.487517 -1.480267 H -1.628610 -0.898104 -0.771325 H -1.808276 -1.548649 -2.460105 H -2.558126 -2.400048 -1.040050 C -3.485159 -0.621140 -1.711038 O -3.362328 0.622750 -2.016871 N -4.652561 -1.239556 -1.636417 H -4.704325 -2.222518 -1.564713 C -5.926602 -0.587630 -1.890088 H -6.493598 -0.704287 -0.943807 H -5.822992 0.487906 -2.027353 H -6.394646 -1.102958 -2.729133 NMA-30water-NPT-pos-1_04580 FINAL SINGLE POINT ENERGY -248.228200488529 Magnitude (Debye) : 4.56743 C -2.239961 -1.485906 -1.476479 H -1.607284 -0.903434 -0.770729 H -1.807531 -1.567246 -2.450046 H -2.552809 -2.425071 -1.048401 C -3.488521 -0.622076 -1.707752 O -3.364649 0.625863 -2.015813 N -4.652269 -1.240269 -1.638580 H -4.715398 -2.224390 -1.545893 C -5.925627 -0.594463 -1.883986 H -6.473227 -0.713375 -0.920849 H -5.835842 0.483187 -2.030896 H -6.392779 -1.104206 -2.716705 NMA-30water-NPT-pos-1_04581 FINAL SINGLE POINT ENERGY -248.228223482360 Magnitude (Debye) : 4.60076 C -2.234186 -1.483104 -1.471966 H -1.588568 -0.914520 -0.776324 H -1.800851 -1.588142 -2.443426 H -2.545348 -2.453934 -1.056646 C -3.491213 -0.621242 -1.705164 O -3.367301 0.627414 -2.014351 N -4.651688 -1.240052 -1.640979 H -4.724935 -2.234846 -1.524342 C -5.924718 -0.601196 -1.876807 H -6.452264 -0.723301 -0.905554 H -5.846391 0.475656 -2.036398 H -6.394034 -1.103930 -2.703705 NMA-30water-NPT-pos-1_04582 FINAL SINGLE POINT ENERGY -248.228253306561 Magnitude (Debye) : 4.61128 C -2.229617 -1.479755 -1.466724 H -1.572604 -0.930559 -0.786866 H -1.788634 -1.610271 -2.440536 H -2.534394 -2.480078 -1.066173 C -3.493038 -0.618658 -1.703256 O -3.370306 0.627382 -2.012508 N -4.650822 -1.239415 -1.643595 H -4.732065 -2.247994 -1.500624 C -5.923891 -0.607671 -1.868507 H -6.432098 -0.733729 -0.897680 H -5.854394 0.465518 -2.043223 H -6.399656 -1.103792 -2.691624 NMA-30water-NPT-pos-1_04583 FINAL SINGLE POINT ENERGY -248.228206915758 Magnitude (Debye) : 4.59569 C -2.226422 -1.476501 -1.461094 H -1.558267 -0.949580 -0.799753 H -1.772482 -1.632232 -2.439533 H -2.519373 -2.498394 -1.077587 C -3.493847 -0.614481 -1.701977 O -3.373657 0.625841 -2.010322 N -4.649656 -1.238920 -1.646373 H -4.735846 -2.257141 -1.475690 C -5.923131 -0.613807 -1.859242 H -6.414716 -0.744414 -0.895214 H -5.859657 0.453640 -2.050750 H -6.410165 -1.104962 -2.681191 NMA-30water-NPT-pos-1_04584 FINAL SINGLE POINT ENERGY -248.228535650668 Magnitude (Debye) : 4.55271 C -2.224670 -1.473876 -1.455632 H -1.543556 -0.968899 -0.811620 H -1.754675 -1.652335 -2.437537 H -2.500660 -2.506080 -1.090558 C -3.493552 -0.608984 -1.701247 O -3.377313 0.622953 -2.007845 N -4.648134 -1.238978 -1.649248 H -4.735551 -2.257598 -1.450525 C -5.922419 -0.619609 -1.849367 H -6.402369 -0.755211 -0.894790 H -5.862079 0.441310 -2.058397 H -6.425108 -1.107841 -2.671974 NMA-30water-NPT-pos-1_04585 FINAL SINGLE POINT ENERGY -248.229802348180 Magnitude (Debye) : 4.48347 C -2.224318 -1.472194 -1.450908 H -1.526553 -0.985953 -0.819403 H -1.737495 -1.668842 -2.432003 H -2.479526 -2.502923 -1.103906 C -3.492132 -0.602544 -1.700960 O -3.381211 0.618959 -2.005138 N -4.646176 -1.239769 -1.652168 H -4.730836 -2.247817 -1.425845 C -5.921760 -0.625142 -1.839349 H -6.397022 -0.765995 -0.892663 H -5.861698 0.429856 -2.065608 H -6.443154 -1.112132 -2.662555 NMA-30water-NPT-pos-1_04586 FINAL SINGLE POINT ENERGY -248.231786959162 Magnitude (Debye) : 4.39202 C -2.225160 -1.471452 -1.447314 H -1.506735 -0.999235 -0.821545 H -1.722698 -1.680238 -2.421646 H -2.457984 -2.491341 -1.115753 C -3.489625 -0.595614 -1.700993 O -3.385270 0.614170 -2.002276 N -4.643685 -1.241225 -1.655112 H -4.721783 -2.229555 -1.401834 C -5.921207 -0.630493 -1.829607 H -6.399648 -0.776500 -0.886128 H -5.858722 0.420246 -2.071797 H -6.462488 -1.117177 -2.651158 NMA-30water-NPT-pos-1_04587 FINAL SINGLE POINT ENERGY -248.233343978268 Magnitude (Debye) : 4.28615 C -2.226810 -1.471302 -1.444982 H -1.485745 -1.008700 -0.818532 H -1.711242 -1.685468 -2.406788 H -2.438529 -2.476135 -1.123729 C -3.486121 -0.588707 -1.701206 O -3.389401 0.608957 -1.999348 N -4.640584 -1.243067 -1.658102 H -4.708855 -2.207501 -1.377937 C -5.920868 -0.635733 -1.820368 H -6.409666 -0.786152 -0.874720 H -5.853539 0.412817 -2.076311 H -6.481295 -1.122334 -2.636340 NMA-30water-NPT-pos-1_04588 FINAL SINGLE POINT ENERGY -248.233854909440 Magnitude (Debye) : 4.17706 C -2.228794 -1.471167 -1.443807 H -1.466919 -1.015344 -0.812303 H -1.703200 -1.684090 -2.389297 H -2.423707 -2.463432 -1.125389 C -3.481763 -0.582375 -1.701454 O -3.393521 0.603742 -1.996457 N -4.636840 -1.244896 -1.661209 H -4.692761 -2.188041 -1.352877 C -5.920909 -0.640900 -1.811622 H -6.424942 -0.794069 -0.860291 H -5.846709 0.407258 -2.078444 H -6.498164 -1.127245 -2.617476 NMA-30water-NPT-pos-1_04589 FINAL SINGLE POINT ENERGY -248.234115240005 Magnitude (Debye) : 4.07699 C -2.230701 -1.470496 -1.443513 H -1.453962 -1.020397 -0.805106 H -1.697854 -1.676355 -2.372210 H -2.415490 -2.458392 -1.118986 C -3.476732 -0.577173 -1.701598 O -3.397560 0.598974 -1.993727 N -4.632489 -1.246392 -1.664508 H -4.674229 -2.176598 -1.325242 C -5.921500 -0.645990 -1.803195 H -6.442408 -0.799260 -0.845923 H -5.838924 0.402810 -2.077541 H -6.512320 -1.131948 -2.594956 NMA-30water-NPT-pos-1_04590 FINAL SINGLE POINT ENERGY -248.234824191268 Magnitude (Debye) : 3.99555 C -2.232308 -1.469044 -1.443701 H -1.449724 -1.024708 -0.798574 H -1.693983 -1.663165 -2.359031 H -2.414705 -2.462475 -1.104395 C -3.471240 -0.573614 -1.701510 O -3.401458 0.595090 -1.991286 N -4.627631 -1.247532 -1.668000 H -4.653862 -2.174549 -1.294640 C -5.922760 -0.650960 -1.794843 H -6.458898 -0.800908 -0.834504 H -5.830936 0.398594 -2.073124 H -6.523683 -1.136868 -2.570140 NMA-30water-NPT-pos-1_04591 FINAL SINGLE POINT ENERGY -248.235561903456 Magnitude (Debye) : 3.93824 C -2.233589 -1.466977 -1.443938 H -1.455505 -1.028460 -0.793292 H -1.690368 -1.645851 -2.352708 H -2.420890 -2.472575 -1.083493 C -3.465509 -0.572099 -1.701086 O -3.405159 0.592467 -1.989247 N -4.622399 -1.248637 -1.671555 H -4.632227 -2.178466 -1.262433 C -5.924696 -0.655739 -1.786344 H -6.471809 -0.798577 -0.827726 H -5.823473 0.393927 -2.065025 H -6.532741 -1.142695 -2.545082 NMA-30water-NPT-pos-1_04592 FINAL SINGLE POINT ENERGY -248.235807609592 Magnitude (Debye) : 3.90808 C -2.234643 -1.464738 -1.443888 H -1.470814 -1.031112 -0.788727 H -1.686411 -1.625841 -2.354521 H -2.432657 -2.482939 -1.059593 C -3.459753 -0.572843 -1.700267 O -3.408597 0.591356 -1.987685 N -4.616909 -1.250192 -1.674943 H -4.610073 -2.182542 -1.231245 C -5.927187 -0.660253 -1.777549 H -6.479495 -0.792313 -0.825642 H -5.817154 0.388538 -2.053452 H -6.540252 -1.150160 -2.522043 NMA-30water-NPT-pos-1_04593 FINAL SINGLE POINT ENERGY -248.235670935148 Magnitude (Debye) : 3.90615 C -2.235614 -1.462830 -1.443437 H -1.493485 -1.031490 -0.783370 H -1.682499 -1.604386 -2.363468 H -2.448230 -2.487949 -1.036391 C -3.454168 -0.575816 -1.699051 O -3.411702 0.591840 -1.986622 N -4.611249 -1.252625 -1.677912 H -4.588361 -2.181655 -1.203810 C -5.930002 -0.664452 -1.768433 H -6.481448 -0.782654 -0.826631 H -5.812439 0.382635 -2.039009 H -6.546839 -1.159722 -2.502892 NMA-30water-NPT-pos-1_04594 FINAL SINGLE POINT ENERGY -248.235530533887 Magnitude (Debye) : 3.93078 C -2.236635 -1.461648 -1.442708 H -1.520202 -1.028043 -0.775126 H -1.679823 -1.582489 -2.376569 H -2.465865 -2.483911 -1.017085 C -3.448929 -0.580719 -1.697507 O -3.414402 0.593815 -1.986024 N -4.605492 -1.256172 -1.680265 H -4.568133 -2.173081 -1.182063 C -5.932845 -0.668335 -1.759126 H -6.478282 -0.770565 -0.827662 H -5.809590 0.376835 -2.022642 H -6.552628 -1.171278 -2.488562 NMA-30water-NPT-pos-1_04595 FINAL SINGLE POINT ENERGY -248.235557531240 Magnitude (Debye) : 3.97613 C -2.237788 -1.461386 -1.441957 H -1.547508 -1.019347 -0.762075 H -1.679767 -1.560995 -2.389934 H -2.484109 -2.469689 -1.003867 C -3.444181 -0.587018 -1.695769 O -3.416633 0.597007 -1.985810 N -4.599716 -1.260850 -1.681893 H -4.550324 -2.157012 -1.166636 C -5.935405 -0.671962 -1.749889 H -6.471449 -0.757288 -0.824963 H -5.808681 0.371958 -2.005516 H -6.557128 -1.184063 -2.478813 NMA-30water-NPT-pos-1_04596 FINAL SINGLE POINT ENERGY -248.235439083938 Magnitude (Debye) : 4.03312 C -2.239058 -1.461973 -1.441414 H -1.573074 -1.004804 -0.743502 H -1.683261 -1.540685 -2.399944 H -2.501965 -2.446785 -0.997649 C -3.440050 -0.594012 -1.694020 O -3.418353 0.601025 -1.985869 N -4.594030 -1.266451 -1.682809 H -4.535623 -2.136530 -1.156577 C -5.937417 -0.675430 -1.741028 H -6.462594 -0.744124 -0.815188 H -5.809641 0.368736 -1.988844 H -6.559451 -1.196821 -2.472405 NMA-30water-NPT-pos-1_04597 FINAL SINGLE POINT ENERGY -248.234470401493 Magnitude (Debye) : 4.09223 C -2.240307 -1.463035 -1.441170 H -1.596442 -0.985172 -0.720630 H -1.690384 -1.522304 -2.404137 H -2.519023 -2.419194 -0.997935 C -3.436645 -0.600925 -1.692468 O -3.419545 0.605425 -1.986088 N -4.588584 -1.272588 -1.683152 H -4.524389 -2.117098 -1.149349 C -5.938715 -0.678843 -1.732752 H -6.452726 -0.732226 -0.796844 H -5.812322 0.367509 -1.973684 H -6.558749 -1.208168 -2.467584 NMA-30water-NPT-pos-1_04598 FINAL SINGLE POINT ENERGY -248.232296519238 Magnitude (Debye) : 4.14602 C -2.241321 -1.463951 -1.441154 H -1.618699 -0.962497 -0.696374 H -1.700227 -1.506530 -2.401689 H -2.535512 -2.392910 -1.002901 C -3.434072 -0.607011 -1.691324 O -3.420227 0.609773 -1.986368 N -4.583561 -1.278799 -1.683142 H -4.516680 -2.105017 -1.141544 C -5.939258 -0.682263 -1.725073 H -6.441734 -0.722493 -0.771159 H -5.816569 0.368032 -1.960794 H -6.554623 -1.216991 -2.462639 NMA-30water-NPT-pos-1_04599 FINAL SINGLE POINT ENERGY -248.229724853023 Magnitude (Debye) : 4.18958 C -2.241913 -1.464003 -1.441168 H -1.641419 -0.939489 -0.674266 H -1.710941 -1.493924 -2.393565 H -2.552096 -2.374569 -1.009952 C -3.432428 -0.611630 -1.690769 O -3.420438 0.613692 -1.986639 N -4.579148 -1.284745 -1.682962 H -4.512439 -2.104617 -1.130608 C -5.939086 -0.685681 -1.717800 H -6.428629 -0.715588 -0.741686 H -5.822233 0.369483 -1.950566 H -6.547371 -1.222737 -2.456355 NMA-30water-NPT-pos-1_04600 FINAL SINGLE POINT ENERGY -248.227749239313 Magnitude (Debye) : 4.21905 C -2.242031 -1.462638 -1.440897 H -1.665697 -0.918764 -0.657277 H -1.719950 -1.484882 -2.382317 H -2.569185 -2.368975 -1.016918 C -3.431801 -0.614318 -1.690938 O -3.420226 0.616892 -1.986857 N -4.575491 -1.290378 -1.682623 H -4.511708 -2.115701 -1.116675 C -5.938246 -0.689020 -1.710624 H -6.412276 -0.711986 -0.712917 H -5.829137 0.370698 -1.943063 H -6.538017 -1.225540 -2.448265 NMA-30water-NPT-pos-1_04601 FINAL SINGLE POINT ENERGY -248.226656098272 Magnitude (Debye) : 4.23060 C -2.241834 -1.459690 -1.439927 H -1.691660 -0.902273 -0.647045 H -1.724425 -1.479608 -2.371357 H -2.586066 -2.376697 -1.023272 C -3.432246 -0.614817 -1.691902 O -3.419633 0.619177 -1.986998 N -4.572666 -1.295917 -1.681958 H -4.514591 -2.133789 -1.102612 C -5.936722 -0.692159 -1.703220 H -6.392045 -0.711982 -0.688820 H -5.837014 0.370526 -1.938105 H -6.528149 -1.226173 -2.438670 NMA-30water-NPT-pos-1_04602 FINAL SINGLE POINT ENERGY -248.226353965033 Magnitude (Debye) : 4.22227 C -2.241650 -1.455422 -1.437870 H -1.718352 -0.890970 -0.643537 H -1.722061 -1.478089 -2.363623 H -2.600699 -2.393877 -1.030220 C -3.433777 -0.613082 -1.693670 O -3.418684 0.620452 -1.987050 N -4.570681 -1.301648 -1.680738 H -4.520998 -2.152853 -1.092258 C -5.934416 -0.694977 -1.695335 H -6.368134 -0.715690 -0.671863 H -5.845467 0.368174 -1.935377 H -6.519599 -1.225825 -2.428398 NMA-30water-NPT-pos-1_04603 FINAL SINGLE POINT ENERGY -248.226858533510 Magnitude (Debye) : 4.19517 C -2.241844 -1.450355 -1.434588 H -1.743843 -0.884653 -0.644996 H -1.711946 -1.480062 -2.360079 H -2.610488 -2.414415 -1.039631 C -3.436356 -0.609266 -1.696199 O -3.417395 0.620708 -1.987010 N -4.569500 -1.307747 -1.678803 H -4.530458 -2.167926 -1.088633 C -5.931182 -0.697403 -1.686862 H -6.341615 -0.723037 -0.662542 H -5.853981 0.363439 -1.934516 H -6.514013 -1.225737 -2.418350 NMA-30water-NPT-pos-1_04604 FINAL SINGLE POINT ENERGY -248.228005925554 Magnitude (Debye) : 4.15289 C -2.242694 -1.445070 -1.430325 H -1.765540 -0.882011 -0.648192 H -1.694965 -1.484962 -2.359083 H -2.613295 -2.432474 -1.052906 C -3.439893 -0.603696 -1.699407 O -3.415787 0.620026 -1.986890 N -4.569060 -1.314206 -1.676122 H -4.542111 -2.176399 -1.093058 C -5.926885 -0.699452 -1.677887 H -6.314324 -0.733779 -0.659286 H -5.861968 0.356753 -1.935164 H -6.512408 -1.226780 -2.408974 NMA-30water-NPT-pos-1_04605 FINAL SINGLE POINT ENERGY -248.229465786157 Magnitude (Debye) : 4.10021 C -2.244332 -1.440073 -1.425630 H -1.780769 -0.881055 -0.649172 H -1.673401 -1.491887 -2.357204 H -2.608054 -2.443959 -1.070446 C -3.444256 -0.596845 -1.703176 O -3.413902 0.618562 -1.986719 N -4.569296 -1.320813 -1.672819 H -4.554816 -2.178425 -1.104921 C -5.921464 -0.701239 -1.668702 H -6.288623 -0.747527 -0.658747 H -5.868847 0.349048 -1.936977 H -6.514912 -1.229190 -2.399938 NMA-30water-NPT-pos-1_04606 FINAL SINGLE POINT ENERGY -248.230847654059 Magnitude (Debye) : 4.04310 C -2.246742 -1.435682 -1.421129 H -1.787661 -0.880027 -0.644621 H -1.650050 -1.499651 -2.350808 H -2.594950 -2.447089 -1.091604 C -3.449280 -0.589301 -1.707364 O -3.411806 0.616542 -1.986551 N -4.570145 -1.327172 -1.669163 H -4.567324 -2.176933 -1.121773 C -5.914964 -0.702946 -1.659735 H -6.266965 -0.763763 -0.656719 H -5.874122 0.341470 -1.939581 H -6.520825 -1.232585 -2.390206 NMA-30water-NPT-pos-1_04607 FINAL SINGLE POINT ENERGY -248.232038772135 Magnitude (Debye) : 3.98971 C -2.249749 -1.431925 -1.417277 H -1.786029 -0.878447 -0.633348 H -1.627379 -1.506894 -2.337383 H -2.575368 -2.442574 -1.114820 C -3.454783 -0.581731 -1.711804 O -3.409588 0.614257 -1.986468 N -4.571552 -1.332759 -1.665530 H -4.578467 -2.177040 -1.139864 C -5.907569 -0.704777 -1.651389 H -6.251273 -0.781810 -0.649754 H -5.877450 0.335013 -1.942500 H -6.528941 -1.236238 -2.378473 NMA-30water-NPT-pos-1_04608 FINAL SINGLE POINT ENERGY -248.232801693539 Magnitude (Debye) : 3.94950 C -2.253041 -1.428510 -1.414242 H -1.777645 -0.877470 -0.616835 H -1.606991 -1.512230 -2.316189 H -2.551699 -2.433562 -1.137846 C -3.460570 -0.574839 -1.716306 O -3.407351 0.612042 -1.986567 N -4.573460 -1.337061 -1.662295 H -4.587309 -2.184160 -1.155466 C -5.899592 -0.706901 -1.643869 H -6.242362 -0.800730 -0.636851 H -5.878657 0.330216 -1.945093 H -6.537961 -1.239418 -2.363685 NMA-30water-NPT-pos-1_04609 FINAL SINGLE POINT ENERGY -248.232882784478 Magnitude (Debye) : 3.93033 C -2.256250 -1.424917 -1.411932 H -1.765660 -0.879217 -0.598322 H -1.589381 -1.514384 -2.288379 H -2.526928 -2.425060 -1.158113 C -3.466446 -0.569308 -1.720673 O -3.405192 0.610246 -1.986953 N -4.575800 -1.339804 -1.659687 H -4.593150 -2.200858 -1.166793 C -5.891449 -0.709434 -1.637104 H -6.239751 -0.819249 -0.619991 H -5.877713 0.327026 -1.946549 H -6.546809 -1.241646 -2.345421 NMA-30water-NPT-pos-1_04610 FINAL SINGLE POINT ENERGY -248.232168521432 Magnitude (Debye) : 3.93461 C -2.259063 -1.420608 -1.410078 H -1.753579 -0.885671 -0.581246 H -1.573899 -1.512316 -2.256750 H -2.503947 -2.422322 -1.173339 C -3.472210 -0.565732 -1.724712 O -3.403184 0.609184 -1.987710 N -4.578475 -1.341098 -1.657706 H -4.595460 -2.224817 -1.174976 C -5.883574 -0.712418 -1.630812 H -6.241999 -0.835851 -0.603027 H -5.874682 0.324889 -1.945982 H -6.554802 -1.242812 -2.324036 NMA-30water-NPT-pos-1_04611 FINAL SINGLE POINT ENERGY -248.231112576105 Magnitude (Debye) : 3.96019 C -2.261322 -1.415292 -1.408316 H -1.744409 -0.897895 -0.568020 H -1.558998 -1.505325 -2.225152 H -2.484768 -2.428299 -1.182237 C -3.477658 -0.564530 -1.728256 O -3.401367 0.609084 -1.988889 N -4.581346 -1.341341 -1.656189 H -4.593886 -2.250148 -1.182995 C -5.876352 -0.715825 -1.624637 H -6.247265 -0.849037 -0.589880 H -5.869673 0.323000 -1.942572 H -6.561687 -1.243169 -2.300619 NMA-30water-NPT-pos-1_04612 FINAL SINGLE POINT ENERGY -248.230466400011 Magnitude (Debye) : 4.00294 C -2.263034 -1.409103 -1.406282 H -1.740147 -0.915737 -0.559448 H -1.542867 -1.493095 -2.197507 H -2.470132 -2.441827 -1.184933 C -3.482590 -0.565887 -1.731186 O -3.399756 0.610039 -1.990494 N -4.584229 -1.340993 -1.654939 H -4.588346 -2.270573 -1.193819 C -5.870081 -0.719569 -1.618265 H -6.253799 -0.857607 -0.583158 H -5.862832 0.320623 -1.935736 H -6.567588 -1.243240 -2.276799 NMA-30water-NPT-pos-1_04613 FINAL SINGLE POINT ENERGY -248.230572521940 Magnitude (Debye) : 4.05943 C -2.264292 -1.402550 -1.403738 H -1.741559 -0.937842 -0.554588 H -1.524396 -1.475653 -2.176622 H -2.459787 -2.458270 -1.182771 C -3.486817 -0.569713 -1.733449 O -3.398359 0.611980 -1.992488 N -4.586915 -1.340411 -1.653818 H -4.579069 -2.281805 -1.209250 C -5.864965 -0.723524 -1.611499 H -6.260277 -0.860868 -0.583499 H -5.854350 0.317346 -1.925255 H -6.572860 -1.243649 -2.254463 NMA-30water-NPT-pos-1_04614 FINAL SINGLE POINT ENERGY -248.231067110776 Magnitude (Debye) : 4.12720 C -2.265181 -1.396313 -1.400687 H -1.748172 -0.961871 -0.550908 H -1.504026 -1.453277 -2.163327 H -2.453037 -2.471943 -1.177740 C -3.490175 -0.575654 -1.735063 O -3.397194 0.614690 -1.994803 N -4.589207 -1.339783 -1.652775 H -4.566539 -2.282582 -1.229610 C -5.861147 -0.727562 -1.604291 H -6.265997 -0.858722 -0.589470 H -5.844493 0.313227 -1.911337 H -6.577869 -1.244903 -2.235417 NMA-30water-NPT-pos-1_04615 FINAL SINGLE POINT ENERGY -248.231308500446 Magnitude (Debye) : 4.20426 C -2.265715 -1.391027 -1.397380 H -1.758553 -0.984936 -0.544829 H -1.483852 -1.426458 -2.156454 H -2.449158 -2.478299 -1.171931 C -3.492524 -0.583144 -1.736105 O -3.396298 0.617839 -1.997354 N -4.590953 -1.339100 -1.651847 H -4.551388 -2.274976 -1.253783 C -5.858719 -0.731573 -1.596762 H -6.270967 -0.851656 -0.597836 H -5.833609 0.308789 -1.894605 H -6.582743 -1.247187 -2.221047 NMA-30water-NPT-pos-1_04616 FINAL SINGLE POINT ENERGY -248.230963104753 Magnitude (Debye) : 4.28851 C -2.265843 -1.387131 -1.394190 H -1.770978 -1.004273 -0.532823 H -1.466868 -1.395910 -2.153603 H -2.447570 -2.475044 -1.167182 C -3.493758 -0.591485 -1.736697 O -3.395724 0.621036 -2.000055 N -4.592074 -1.338171 -1.651151 H -4.534260 -2.264191 -1.279474 C -5.857743 -0.735481 -1.589166 H -6.275802 -0.840635 -0.604285 H -5.822133 0.304856 -1.876000 H -6.587221 -1.250250 -2.212086 NMA-30water-NPT-pos-1_04617 FINAL SINGLE POINT ENERGY -248.230583026524 Magnitude (Debye) : 4.37685 C -2.265456 -1.384768 -1.391423 H -1.784357 -1.018010 -0.512948 H -1.455892 -1.362579 -2.152111 H -2.447890 -2.462470 -1.164868 C -3.493814 -0.599930 -1.736977 O -3.395529 0.623893 -2.002828 N -4.592567 -1.336699 -1.650826 H -4.515723 -2.257234 -1.303900 C -5.858265 -0.739242 -1.581810 H -6.281343 -0.826887 -0.604695 H -5.810568 0.302271 -1.856626 H -6.590679 -1.253433 -2.208531 NMA-30water-NPT-pos-1_04618 FINAL SINGLE POINT ENERGY -248.230716363377 Magnitude (Debye) : 4.46282 C -2.264397 -1.383750 -1.389169 H -1.798841 -1.025609 -0.485997 H -1.452710 -1.327587 -2.149785 H -2.449935 -2.443416 -1.165758 C -3.492672 -0.607775 -1.737076 O -3.395756 0.626064 -2.005607 N -4.592489 -1.334485 -1.650951 H -4.496354 -2.259761 -1.325059 C -5.860328 -0.742828 -1.574922 H -6.288043 -0.811669 -0.596734 H -5.799468 0.301558 -1.837543 H -6.592341 -1.255850 -2.209743 NMA-30water-NPT-pos-1_04619 FINAL SINGLE POINT ENERGY -248.230905109157 Magnitude (Debye) : 4.53489 C -2.262508 -1.383592 -1.387280 H -1.815584 -1.027728 -0.455310 H -1.457619 -1.292119 -2.145322 H -2.453693 -2.422904 -1.169974 C -3.490354 -0.614411 -1.737096 O -3.396421 0.627279 -2.008336 N -4.591902 -1.331654 -1.651461 H -4.477092 -2.272511 -1.342857 C -5.863965 -0.746195 -1.568549 H -6.295465 -0.796133 -0.580936 H -5.789411 0.302676 -1.819601 H -6.591555 -1.256625 -2.214661 NMA-30water-NPT-pos-1_04620 FINAL SINGLE POINT ENERGY -248.230270155396 Magnitude (Debye) : 4.57952 C -2.259703 -1.383646 -1.385446 H -1.835912 -1.025695 -0.425414 H -1.469289 -1.257274 -2.138512 H -2.459222 -2.407098 -1.177122 C -3.486921 -0.619377 -1.737100 O -3.397499 0.627355 -2.010962 N -4.590823 -1.328665 -1.652163 H -4.459435 -2.290848 -1.358906 C -5.869150 -0.749262 -1.562551 H -6.302341 -0.781359 -0.560438 H -5.780967 0.304972 -1.803356 H -6.588042 -1.255119 -2.222085 NMA-30water-NPT-pos-1_04621 FINAL SINGLE POINT ENERGY -248.229192387564 Magnitude (Debye) : 4.58737 C -2.256045 -1.383314 -1.383288 H -1.860575 -1.021002 -0.400505 H -1.484903 -1.223932 -2.130255 H -2.466382 -2.401246 -1.186707 C -3.482483 -0.622378 -1.737106 O -3.398926 0.626192 -2.013432 N -4.589233 -1.326075 -1.652830 H -4.445138 -2.307909 -1.375223 C -5.875749 -0.751904 -1.556690 H -6.307130 -0.768409 -0.539589 H -5.774668 0.307391 -1.789098 H -6.582037 -1.251084 -2.230935 NMA-30water-NPT-pos-1_04622 FINAL SINGLE POINT ENERGY -248.228825664659 Magnitude (Debye) : 4.55669 C -2.251781 -1.382294 -1.380429 H -1.889417 -1.014996 -0.383430 H -1.500649 -1.192660 -2.122295 H -2.474435 -2.407224 -1.198623 C -3.477207 -0.623288 -1.737107 O -3.400615 0.623770 -2.015705 N -4.587115 -1.324299 -1.653286 H -4.435675 -2.318054 -1.393171 C -5.883497 -0.753976 -1.550738 H -6.308658 -0.758324 -0.522399 H -5.770971 0.308849 -1.776940 H -6.574315 -1.244711 -2.240439 NMA-30water-NPT-pos-1_04623 FINAL SINGLE POINT ENERGY -248.229618656714 Magnitude (Debye) : 4.49233 C -2.247297 -1.380680 -1.376582 H -1.921388 -1.008689 -0.375194 H -1.512647 -1.163776 -2.116528 H -2.481853 -2.422509 -1.213301 C -3.471323 -0.622151 -1.737078 O -3.402482 0.620145 -2.017757 N -4.584500 -1.323495 -1.653445 H -4.431865 -2.318653 -1.413108 C -5.892027 -0.755353 -1.544556 H -6.306507 -0.752051 -0.511491 H -5.770231 0.308614 -1.766914 H -6.566066 -1.236573 -2.250171 NMA-30water-NPT-pos-1_04624 FINAL SINGLE POINT ENERGY -248.230923981594 Magnitude (Debye) : 4.40329 C -2.243007 -1.378847 -1.371689 H -1.954703 -1.002622 -0.374771 H -1.518160 -1.137594 -2.113966 H -2.486627 -2.441595 -1.231317 C -3.465108 -0.619159 -1.736994 O -3.404453 0.615445 -2.019593 N -4.581488 -1.323540 -1.653305 H -4.433721 -2.310633 -1.434448 C -5.900913 -0.755966 -1.538144 H -6.301146 -0.750359 -0.507595 H -5.772651 0.306562 -1.759022 H -6.558651 -1.227466 -2.259951 NMA-30water-NPT-pos-1_04625 FINAL SINGLE POINT ENERGY -248.231597374910 Magnitude (Debye) : 4.30129 C -2.239211 -1.377225 -1.366024 H -1.987102 -0.996792 -0.379172 H -1.516462 -1.114707 -2.113929 H -2.486879 -2.458494 -1.252898 C -3.458866 -0.614650 -1.736829 O -3.406470 0.609871 -2.021241 N -4.578248 -1.324047 -1.652936 H -4.440468 -2.298399 -1.455873 C -5.909721 -0.755823 -1.531666 H -6.293866 -0.753772 -0.509411 H -5.778266 0.303249 -1.753248 H -6.553277 -1.218199 -2.269613 NMA-30water-NPT-pos-1_04626 FINAL SINGLE POINT ENERGY -248.231171729759 Magnitude (Debye) : 4.19946 C -2.236048 -1.376138 -1.360154 H -2.016210 -0.990725 -0.383986 H -1.508755 -1.096045 -2.114112 H -2.481355 -2.468600 -1.277692 C -3.452901 -0.609089 -1.736553 O -3.408492 0.603698 -2.022760 N -4.574997 -1.324446 -1.652453 H -4.450766 -2.288813 -1.475722 C -5.918051 -0.755013 -1.525450 H -6.286573 -0.762552 -0.513851 H -5.786953 0.299773 -1.749512 H -6.550730 -1.209418 -2.278793 NMA-30water-NPT-pos-1_04627 FINAL SINGLE POINT ENERGY -248.230591061986 Magnitude (Debye) : 4.11000 C -2.233503 -1.375723 -1.354762 H -2.039994 -0.983849 -0.384666 H -1.497278 -1.082594 -2.111504 H -2.469640 -2.469565 -1.304813 C -3.447487 -0.603061 -1.736127 O -3.410485 0.597277 -2.024230 N -4.571961 -1.324187 -1.651960 H -4.463222 -2.288391 -1.492654 C -5.925579 -0.753683 -1.519937 H -6.281381 -0.776709 -0.516859 H -5.798472 0.297452 -1.747595 H -6.551259 -1.201524 -2.286819 NMA-30water-NPT-pos-1_04628 FINAL SINGLE POINT ENERGY -248.230881636845 Magnitude (Debye) : 4.04047 C -2.231454 -1.375884 -1.350377 H -2.057194 -0.976146 -0.378374 H -1.484243 -1.074982 -2.103482 H -2.452172 -2.461578 -1.333014 C -3.442848 -0.597237 -1.735491 O -3.412417 0.591017 -2.025739 N -4.569320 -1.323025 -1.651500 H -4.476935 -2.299266 -1.506297 C -5.932075 -0.751993 -1.515542 H -6.279983 -0.796021 -0.514978 H -5.812517 0.297399 -1.747046 H -6.554624 -1.194716 -2.292803 NMA-30water-NPT-pos-1_04629 FINAL SINGLE POINT ENERGY -248.231493391953 Magnitude (Debye) : 3.99264 C -2.229713 -1.376273 -1.347193 H -2.067474 -0.968663 -0.365305 H -1.471111 -1.073166 -2.088550 H -2.430149 -2.447369 -1.360903 C -3.439134 -0.592319 -1.734560 O -3.414241 0.585355 -2.027376 N -4.567183 -1.321147 -1.651045 H -4.491557 -2.317458 -1.517269 C -5.937411 -0.750084 -1.512486 H -6.282995 -0.819971 -0.507149 H -5.828757 0.300142 -1.747124 H -6.560264 -1.189100 -2.295869 NMA-30water-NPT-pos-1_04630 FINAL SINGLE POINT ENERGY -248.231397303101 Magnitude (Debye) : 3.96548 C -2.228077 -1.376338 -1.345043 H -2.071254 -0.963407 -0.348413 H -1.458240 -1.076281 -2.066654 H -2.405326 -2.431827 -1.387181 C -3.436413 -0.588962 -1.733236 O -3.415895 0.580707 -2.029211 N -4.565618 -1.318990 -1.650526 H -4.506853 -2.335501 -1.526550 C -5.941552 -0.748056 -1.510712 H -6.289722 -0.847619 -0.495474 H -5.846837 0.305436 -1.746830 H -6.567482 -1.184786 -2.295409 NMA-30water-NPT-pos-1_04631 FINAL SINGLE POINT ENERGY -248.230633649251 Magnitude (Debye) : 3.95869 C -2.226395 -1.375493 -1.343522 H -2.069382 -0.962672 -0.331793 H -1.444836 -1.082681 -2.039169 H -2.379650 -2.420769 -1.410819 C -3.434690 -0.587670 -1.731434 O -3.417311 0.577404 -2.031287 N -4.564679 -1.316964 -1.649886 H -4.522369 -2.346505 -1.534884 C -5.944527 -0.745980 -1.509943 H -6.298523 -0.877552 -0.484210 H -5.866364 0.312372 -1.745041 H -6.575596 -1.181945 -2.291267 NMA-30water-NPT-pos-1_04632 FINAL SINGLE POINT ENERGY -248.230439255645 Magnitude (Debye) : 3.97316 C -2.224614 -1.373362 -1.342166 H -2.062894 -0.968309 -0.318996 H -1.429231 -1.090177 -2.008568 H -2.354794 -2.418637 -1.431092 C -3.433924 -0.588716 -1.729120 O -3.418433 0.575633 -2.033617 N -4.564427 -1.315293 -1.649093 H -4.537428 -2.346596 -1.542572 C -5.946408 -0.743913 -1.509833 H -6.307491 -0.908037 -0.477857 H -5.886880 0.319685 -1.740709 H -6.584044 -1.180800 -2.283822 NMA-30water-NPT-pos-1_04633 FINAL SINGLE POINT ENERGY -248.231381660945 Magnitude (Debye) : 4.00959 C -2.222769 -1.369985 -1.340606 H -2.052859 -0.981300 -0.311994 H -1.409592 -1.096495 -1.977709 H -2.331833 -2.426171 -1.447398 C -3.434057 -0.592087 -1.726329 O -3.419234 0.575400 -2.036179 N -4.564935 -1.313964 -1.648155 H -4.551282 -2.335729 -1.549484 C -5.947290 -0.741907 -1.510085 H -6.315018 -0.937325 -0.479571 H -5.907855 0.326151 -1.733047 H -6.592406 -1.181574 -2.273937 NMA-30water-NPT-pos-1_04634 FINAL SINGLE POINT ENERGY -248.232585177398 Magnitude (Debye) : 4.06811 C -2.220895 -1.365815 -1.338693 H -2.040289 -1.001608 -0.310790 H -1.385024 -1.099843 -1.948886 H -2.311304 -2.440027 -1.459133 C -3.435014 -0.597485 -1.723176 O -3.419707 0.576531 -2.038915 N -4.566275 -1.312730 -1.647109 H -4.563279 -2.317695 -1.555146 C -5.947284 -0.740020 -1.510524 H -6.320107 -0.963965 -0.490352 H -5.928698 0.330919 -1.721653 H -6.600345 -1.184398 -2.262825 NMA-30water-NPT-pos-1_04635 FINAL SINGLE POINT ENERGY -248.232762607898 Magnitude (Debye) : 4.14912 C -2.218927 -1.361515 -1.336539 H -2.026046 -1.028242 -0.313461 H -1.356523 -1.099309 -1.923150 H -2.293491 -2.454693 -1.465814 C -3.436710 -0.604384 -1.719830 O -3.419871 0.578713 -2.041737 N -4.568497 -1.311161 -1.646020 H -4.572978 -2.299381 -1.558842 C -5.946506 -0.738317 -1.511123 H -6.322507 -0.987057 -0.508835 H -5.948790 0.333708 -1.706553 H -6.607511 -1.189216 -2.251854 NMA-30water-NPT-pos-1_04636 FINAL SINGLE POINT ENERGY -248.231639642331 Magnitude (Debye) : 4.25225 C -2.216679 -1.357727 -1.334457 H -2.010793 -1.059504 -0.316624 H -1.327054 -1.094868 -1.900346 H -2.278626 -2.464926 -1.467339 C -3.439049 -0.612127 -1.716486 O -3.419755 0.581550 -2.044542 N -4.571617 -1.308797 -1.644957 H -4.580216 -2.288440 -1.559849 C -5.945075 -0.736869 -1.512001 H -6.322733 -1.006409 -0.531488 H -5.967535 0.334840 -1.688177 H -6.613450 -1.195702 -2.242357 NMA-30water-NPT-pos-1_04637 FINAL SINGLE POINT ENERGY -248.229975293021 Magnitude (Debye) : 4.37243 C -2.213912 -1.354919 -1.332809 H -1.995043 -1.093412 -0.316451 H -1.300590 -1.087054 -1.879748 H -2.266917 -2.467310 -1.464158 C -3.441913 -0.620030 -1.713329 O -3.419388 0.584632 -2.047222 N -4.575608 -1.305428 -1.643973 H -4.585051 -2.289259 -1.557766 C -5.943111 -0.735742 -1.513389 H -6.321913 -1.022543 -0.553320 H -5.984396 0.335100 -1.667273 H -6.617576 -1.203239 -2.235466 NMA-30water-NPT-pos-1_04638 FINAL SINGLE POINT ENERGY -248.228350903218 Magnitude (Debye) : 4.49713 C -2.210410 -1.353313 -1.331827 H -1.979364 -1.128180 -0.310180 H -1.280800 -1.076559 -1.860732 H -2.258514 -2.460877 -1.457289 C -3.445159 -0.627466 -1.710502 O -3.418785 0.587582 -2.049678 N -4.580389 -1.301283 -1.643077 H -4.587653 -2.300023 -1.552740 C -5.940736 -0.734995 -1.515528 H -6.321365 -1.036420 -0.569265 H -5.998895 0.335451 -1.644776 H -6.619211 -1.210970 -2.232004 NMA-30water-NPT-pos-1_04639 FINAL SINGLE POINT ENERGY -248.226796542108 Magnitude (Debye) : 4.60920 C -2.206041 -1.352860 -1.331466 H -1.964627 -1.162492 -0.297437 H -1.270049 -1.063950 -1.843151 H -2.253464 -2.447229 -1.448236 C -3.448612 -0.633909 -1.708086 O -3.417938 0.590080 -2.051816 N -4.585805 -1.296922 -1.642233 H -4.588267 -2.314112 -1.545381 C -5.938086 -0.734683 -1.518529 H -6.321925 -1.048867 -0.576058 H -6.010600 0.336660 -1.621664 H -6.617707 -1.217911 -2.232426 NMA-30water-NPT-pos-1_04640 FINAL SINGLE POINT ENERGY -248.225146673366 Magnitude (Debye) : 4.69291 C -2.200791 -1.353279 -1.331401 H -1.952044 -1.195418 -0.280409 H -1.268896 -1.049506 -1.827440 H -2.251692 -2.430314 -1.438843 C -3.452075 -0.638950 -1.706104 O -3.416811 0.591876 -2.053548 N -4.591627 -1.292942 -1.641383 H -4.587257 -2.324170 -1.536444 C -5.935344 -0.734865 -1.522272 H -6.323432 -1.060030 -0.573616 H -6.019115 0.338980 -1.598852 H -6.612610 -1.223114 -2.236840 NMA-30water-NPT-pos-1_04641 FINAL SINGLE POINT ENERGY -248.223669440379 Magnitude (Debye) : 4.73832 C -2.194806 -1.354157 -1.331137 H -1.942916 -1.226148 -0.262756 H -1.276001 -1.033163 -1.814576 H -2.253017 -2.415648 -1.431085 C -3.455364 -0.642300 -1.704534 O -3.415371 0.592787 -2.054806 N -4.597580 -1.289764 -1.640469 H -4.585114 -2.325161 -1.526568 C -5.932753 -0.735587 -1.526426 H -6.324822 -1.069302 -0.564880 H -6.024099 0.342014 -1.577167 H -6.603840 -1.225809 -2.245088 NMA-30water-NPT-pos-1_04642 FINAL SINGLE POINT ENERGY -248.222898668421 Magnitude (Debye) : 4.74271 C -2.188405 -1.355116 -1.330171 H -1.938264 -1.253841 -0.248131 H -1.288424 -1.014552 -1.805940 H -2.257125 -2.408574 -1.426795 C -3.458327 -0.643784 -1.703334 O -3.413600 0.592696 -2.055539 N -4.603375 -1.287558 -1.639460 H -4.582385 -2.315562 -1.516122 C -5.930579 -0.736851 -1.530566 H -6.324756 -1.075757 -0.554303 H -6.025306 0.344864 -1.557372 H -6.591798 -1.225515 -2.256883 NMA-30water-NPT-pos-1_04643 FINAL SINGLE POINT ENERGY -248.223274483063 Magnitude (Debye) : 4.70999 C -2.182040 -1.355998 -1.328125 H -1.938577 -1.277660 -0.239120 H -1.302436 -0.993205 -1.802962 H -2.263478 -2.411850 -1.427381 C -3.460864 -0.643349 -1.702446 O -3.411506 0.591547 -2.055725 N -4.608735 -1.286231 -1.638358 H -4.579555 -2.297550 -1.505089 C -5.929064 -0.738599 -1.534303 H -6.322274 -1.078696 -0.546155 H -6.022621 0.346488 -1.540199 H -6.577346 -1.222059 -2.271909 NMA-30water-NPT-pos-1_04644 FINAL SINGLE POINT ENERGY -248.224582500226 Magnitude (Debye) : 4.64939 C -2.176195 -1.356943 -1.324850 H -1.943714 -1.296882 -0.236726 H -1.314850 -0.968985 -1.806522 H -2.271195 -2.424120 -1.433638 C -3.462923 -0.641063 -1.701796 O -3.409110 0.589351 -2.055368 N -4.613404 -1.285448 -1.637204 H -4.576932 -2.276625 -1.493002 C -5.928383 -0.740719 -1.537371 H -6.317167 -1.077990 -0.543412 H -6.016088 0.346112 -1.526344 H -6.561662 -1.215522 -2.289849 NMA-30water-NPT-pos-1_04645 FINAL SINGLE POINT ENERGY -248.226224510488 Magnitude (Debye) : 4.57329 C -2.171265 -1.358280 -1.320486 H -1.952928 -1.310998 -0.240203 H -1.324356 -0.942628 -1.816288 H -2.279072 -2.440657 -1.445718 C -3.464504 -0.637131 -1.701298 O -3.406443 0.586195 -2.054500 N -4.617161 -1.284736 -1.636073 H -4.574586 -2.260153 -1.479013 C -5.928625 -0.743072 -1.539668 H -6.310092 -1.074199 -0.547233 H -6.005934 0.343545 -1.516426 H -6.546015 -1.206132 -2.310320 NMA-30water-NPT-pos-1_04646 FINAL SINGLE POINT ENERGY -248.227873352862 Magnitude (Debye) : 4.49362 C -2.167489 -1.360312 -1.315473 H -1.964958 -1.319780 -0.247123 H -1.331923 -0.915981 -1.830437 H -2.285795 -2.455648 -1.463210 C -3.465644 -0.631897 -1.700844 O -3.403538 0.582244 -2.053186 N -4.619827 -1.283705 -1.635042 H -4.572435 -2.254158 -1.462296 C -5.929803 -0.745524 -1.541285 H -6.302517 -1.068543 -0.556839 H -5.992553 0.339299 -1.510919 H -6.531526 -1.194143 -2.332751 NMA-30water-NPT-pos-1_04647 FINAL SINGLE POINT ENERGY -248.229154719817 Magnitude (Debye) : 4.41776 C -2.164972 -1.363169 -1.310461 H -1.978219 -1.323300 -0.253803 H -1.339901 -0.891635 -1.846073 H -2.290216 -2.464228 -1.485268 C -3.466406 -0.625832 -1.700299 O -3.400416 0.577751 -2.051510 N -4.621257 -1.282308 -1.634134 H -4.570434 -2.259611 -1.442724 C -5.931843 -0.747949 -1.542496 H -6.296537 -1.062741 -0.569690 H -5.976460 0.334463 -1.510090 H -6.518987 -1.179768 -2.356276 NMA-30water-NPT-pos-1_04648 FINAL SINGLE POINT ENERGY -248.229825346173 Magnitude (Debye) : 4.34789 C -2.163746 -1.366784 -1.306140 H -1.991108 -1.321929 -0.256378 H -1.350607 -0.872163 -1.860067 H -2.291541 -2.463539 -1.510776 C -3.466850 -0.619505 -1.699503 O -3.397076 0.573036 -2.049570 N -4.621332 -1.280883 -1.633288 H -4.568676 -2.271785 -1.421222 C -5.934577 -0.750235 -1.543702 H -6.294503 -1.058702 -0.582155 H -5.958228 0.330363 -1.513929 H -6.508788 -1.163184 -2.379728 NMA-30water-NPT-pos-1_04649 FINAL SINGLE POINT ENERGY -248.230467186921 Magnitude (Debye) : 4.28424 C -2.163814 -1.370925 -1.303020 H -2.002369 -1.316332 -0.252437 H -1.365266 -0.859399 -1.869854 H -2.289424 -2.453100 -1.538514 C -3.467015 -0.613527 -1.698277 O -3.393494 0.568467 -2.047463 N -4.619980 -1.279930 -1.632376 H -4.567270 -2.283431 -1.399390 C -5.937766 -0.752271 -1.545323 H -6.298441 -1.058022 -0.590804 H -5.938460 0.328084 -1.522106 H -6.500987 -1.144629 -2.401791 NMA-30water-NPT-pos-1_04650 FINAL SINGLE POINT ENERGY -248.231587023401 Magnitude (Debye) : 4.22798 C -2.165175 -1.375230 -1.301270 H -2.011334 -1.307495 -0.242389 H -1.383548 -0.853967 -1.873966 H -2.284005 -2.434862 -1.567384 C -3.466924 -0.608490 -1.696446 O -3.389638 0.564418 -2.045282 N -4.617223 -1.279866 -1.631258 H -4.566194 -2.288437 -1.378810 C -5.941160 -0.753960 -1.547645 H -6.309382 -1.061413 -0.594056 H -5.917815 0.328031 -1.533954 H -6.495478 -1.124514 -2.421256 NMA-30water-NPT-pos-1_04651 FINAL SINGLE POINT ENERGY -248.232781737052 Magnitude (Debye) : 4.18185 C -2.167851 -1.379262 -1.300690 H -2.017910 -1.296743 -0.229408 H -1.403531 -0.855087 -1.872290 H -2.275893 -2.412987 -1.596615 C -3.466585 -0.604891 -1.693872 O -3.385496 0.561221 -2.043116 N -4.613202 -1.280898 -1.629828 H -4.565231 -2.283745 -1.360517 C -5.944561 -0.755222 -1.550725 H -6.326964 -1.068397 -0.593147 H -5.897060 0.329763 -1.548495 H -6.492151 -1.103490 -2.437284 NMA-30water-NPT-pos-1_04652 FINAL SINGLE POINT ENERGY -248.233243253668 Magnitude (Debye) : 4.14964 C -2.171905 -1.382578 -1.300826 H -2.022361 -1.285648 -0.217957 H -1.421964 -0.860631 -1.866050 H -2.266035 -2.393031 -1.625853 C -3.465993 -0.603074 -1.690479 O -3.381087 0.559125 -2.041039 N -4.608178 -1.282998 -1.628044 H -4.563999 -2.269898 -1.344707 C -5.947833 -0.756003 -1.554422 H -6.349558 -1.077506 -0.591594 H -5.877064 0.332172 -1.564517 H -6.490975 -1.082442 -2.449583 NMA-30water-NPT-pos-1_04653 FINAL SINGLE POINT ENERGY -248.232872835788 Magnitude (Debye) : 4.13616 C -2.177434 -1.384862 -1.301169 H -2.025091 -1.275855 -0.211984 H -1.434928 -0.867571 -1.857399 H -2.255456 -2.380192 -1.654904 C -3.465130 -0.603184 -1.686260 O -3.376458 0.558255 -2.039094 N -4.602500 -1.285905 -1.625933 H -4.562008 -2.250925 -1.330579 C -5.950878 -0.756264 -1.558506 H -6.374858 -1.086861 -0.593580 H -5.858745 0.333933 -1.580690 H -6.491987 -1.062407 -2.458437 NMA-30water-NPT-pos-1_04654 FINAL SINGLE POINT ENERGY -248.232399060949 Magnitude (Debye) : 4.14692 C -2.184503 -1.386047 -1.301377 H -2.026489 -1.268857 -0.213694 H -1.439061 -0.872937 -1.848529 H -2.244993 -2.377087 -1.683115 C -3.463973 -0.605154 -1.681290 O -3.371682 0.558602 -2.037294 N -4.596566 -1.289178 -1.623598 H -4.558772 -2.233458 -1.316403 C -5.953612 -0.755989 -1.562780 H -6.400544 -1.094753 -0.602413 H -5.842966 0.333994 -1.595706 H -6.495214 -1.044442 -2.464598 NMA-30water-NPT-pos-1_04655 FINAL SINGLE POINT ENERGY -248.232446825225 Magnitude (Debye) : 4.18639 C -2.193035 -1.386325 -1.301445 H -2.026845 -1.265817 -0.223009 H -1.433058 -0.875021 -1.840545 H -2.235205 -2.382576 -1.708881 C -3.462504 -0.608734 -1.675714 O -3.366845 0.560037 -2.035615 N -4.590777 -1.292365 -1.621173 H -4.553959 -2.224352 -1.300132 C -5.955954 -0.755192 -1.567152 H -6.424772 -1.100028 -0.619634 H -5.830428 0.331944 -1.608418 H -6.500557 -1.029491 -2.469071 NMA-30water-NPT-pos-1_04656 FINAL SINGLE POINT ENERGY -248.232635502041 Magnitude (Debye) : 4.25400 C -2.202718 -1.386030 -1.301738 H -2.026283 -1.267451 -0.237568 H -1.418522 -0.874036 -1.832898 H -2.226516 -2.392668 -1.729847 C -3.460717 -0.613534 -1.669729 O -3.362039 0.562343 -2.034006 N -4.585491 -1.295247 -1.618733 H -4.547538 -2.226977 -1.280636 C -5.957817 -0.753926 -1.571666 H -6.446466 -1.102271 -0.644734 H -5.821580 0.328165 -1.617946 H -6.507645 -1.018251 -2.472847 NMA-30water-NPT-pos-1_04657 FINAL SINGLE POINT ENERGY -248.231821931981 Magnitude (Debye) : 4.34141 C -2.213030 -1.385486 -1.302832 H -2.024740 -1.274019 -0.253263 H -1.399382 -0.871672 -1.823887 H -2.219355 -2.402606 -1.743697 C -3.458623 -0.619074 -1.663554 O -3.357336 0.565247 -2.032392 N -4.580980 -1.297987 -1.616220 H -4.539839 -2.238999 -1.258679 C -5.959083 -0.752277 -1.576496 H -6.465439 -1.101844 -0.675247 H -5.816550 0.323759 -1.623737 H -6.515727 -1.011084 -2.476681 NMA-30water-NPT-pos-1_04658 FINAL SINGLE POINT ENERGY -248.229616495287 Magnitude (Debye) : 4.43467 C -2.223333 -1.384936 -1.305270 H -2.022087 -1.285436 -0.265448 H -1.380349 -0.870025 -1.811748 H -2.214205 -2.408620 -1.748893 C -3.456257 -0.624835 -1.657417 O -3.352783 0.568451 -2.030675 N -4.577410 -1.300996 -1.613463 H -4.531468 -2.254124 -1.236545 C -5.959591 -0.750347 -1.581915 H -6.482353 -1.099792 -0.707216 H -5.815160 0.320265 -1.625587 H -6.523674 -1.007984 -2.481001 NMA-30water-NPT-pos-1_04659 FINAL SINGLE POINT ENERGY -248.227390601685 Magnitude (Debye) : 4.51937 C -2.232989 -1.384532 -1.309323 H -2.018416 -1.301473 -0.270728 H -1.365478 -0.870702 -1.795492 H -2.211550 -2.408847 -1.745085 C -3.453696 -0.630297 -1.651536 O -3.348416 0.571665 -2.028755 N -4.574861 -1.304671 -1.610275 H -4.523167 -2.265784 -1.216781 C -5.959174 -0.748243 -1.588222 H -6.498393 -1.097544 -0.736145 H -5.817013 0.319187 -1.623609 H -6.530127 -1.008607 -2.485967 NMA-30water-NPT-pos-1_04660 FINAL SINGLE POINT ENERGY -248.226380299859 Magnitude (Debye) : 4.58416 C -2.241429 -1.384334 -1.314844 H -2.014395 -1.321863 -0.268491 H -1.357314 -0.874389 -1.775222 H -2.211799 -2.403660 -1.733216 C -3.451077 -0.634980 -1.646115 O -3.344278 0.574617 -2.026543 N -4.573357 -1.309218 -1.606532 H -4.515694 -2.269660 -1.201176 C -5.957727 -0.746071 -1.595631 H -6.514569 -1.096369 -0.758418 H -5.821620 0.321467 -1.618185 H -6.533734 -1.012352 -2.491604 NMA-30water-NPT-pos-1_04661 FINAL SINGLE POINT ENERGY -248.226534919284 Magnitude (Debye) : 4.62197 C -2.248212 -1.384321 -1.321279 H -2.011342 -1.346212 -0.261034 H -1.356505 -0.880761 -1.752086 H -2.215219 -2.395627 -1.715413 C -3.448596 -0.638475 -1.641334 O -3.340429 0.577069 -2.023968 N -4.572889 -1.314597 -1.602209 H -4.509718 -2.264596 -1.190307 C -5.955277 -0.743941 -1.604163 H -6.530872 -1.096813 -0.772633 H -5.828498 0.327058 -1.609892 H -6.533384 -1.018459 -2.497944 NMA-30water-NPT-pos-1_04662 FINAL SINGLE POINT ENERGY -248.226734655126 Magnitude (Debye) : 4.63074 C -2.253082 -1.384433 -1.327830 H -2.010919 -1.373813 -0.252212 H -1.361694 -0.888555 -1.728073 H -2.221896 -2.389026 -1.694647 C -3.446481 -0.640481 -1.637332 O -3.336945 0.578831 -2.020983 N -4.573417 -1.320509 -1.597394 H -4.505713 -2.252671 -1.183394 C -5.951992 -0.741963 -1.613614 H -6.545931 -1.098495 -0.779961 H -5.837203 0.334835 -1.599476 H -6.528380 -1.026117 -2.505123 NMA-30water-NPT-pos-1_04663 FINAL SINGLE POINT ENERGY -248.226405439337 Magnitude (Debye) : 4.61430 C -2.256021 -1.384651 -1.333675 H -2.014653 -1.403581 -0.245735 H -1.369697 -0.895790 -1.705689 H -2.231760 -2.388535 -1.674086 C -3.444970 -0.640844 -1.634201 O -3.333911 0.579769 -2.017572 N -4.574879 -1.326436 -1.592278 H -4.503895 -2.238809 -1.178366 C -5.948147 -0.740235 -1.623619 H -6.557518 -1.100441 -0.783295 H -5.847290 0.342903 -1.587828 H -6.518525 -1.034562 -2.513424 NMA-30water-NPT-pos-1_04664 FINAL SINGLE POINT ENERGY -248.226037491641 Magnitude (Debye) : 4.58170 C -2.257226 -1.385103 -1.338171 H -2.023564 -1.434162 -0.244034 H -1.376246 -0.900250 -1.687496 H -2.244631 -2.397145 -1.656287 C -3.444283 -0.639581 -1.631972 O -3.331417 0.579822 -2.013749 N -4.577193 -1.331739 -1.587122 H -4.504249 -2.229430 -1.172372 C -5.944043 -0.738829 -1.633766 H -6.563478 -1.101643 -0.785925 H -5.858270 0.349187 -1.575971 H -6.504118 -1.043134 -2.523274 NMA-30water-NPT-pos-1_04665 FINAL SINGLE POINT ENERGY -248.226825460735 Magnitude (Debye) : 4.54343 C -2.257013 -1.386124 -1.340973 H -2.037978 -1.464117 -0.247828 H -1.377473 -0.900301 -1.675455 H -2.260207 -2.414362 -1.642667 C -3.444590 -0.636886 -1.630618 O -3.329538 0.579007 -2.009563 N -4.580238 -1.335867 -1.582158 H -4.506691 -2.229606 -1.163034 C -5.939936 -0.737797 -1.643688 H -6.562485 -1.101496 -0.790502 H -5.869557 0.352060 -1.564997 H -6.485844 -1.051302 -2.535164 NMA-30water-NPT-pos-1_04666 FINAL SINGLE POINT ENERGY -248.228618357688 Magnitude (Debye) : 4.50611 C -2.255660 -1.388144 -1.342075 H -2.057496 -1.492118 -0.256120 H -1.371730 -0.895799 -1.670298 H -2.277946 -2.436269 -1.633644 C -3.445978 -0.633111 -1.630048 O -3.328324 0.577419 -2.005083 N -4.583822 -1.338588 -1.577478 H -4.511313 -2.239916 -1.149927 C -5.935985 -0.737186 -1.653115 H -6.554402 -1.100001 -0.798495 H -5.880458 0.350811 -1.555964 H -6.464583 -1.058638 -2.549494 NMA-30water-NPT-pos-1_04667 FINAL SINGLE POINT ENERGY -248.230069530148 Magnitude (Debye) : 4.47071 C -2.253320 -1.391494 -1.341750 H -2.081071 -1.517095 -0.266426 H -1.360455 -0.888441 -1.671304 H -2.296976 -2.457384 -1.629173 C -3.448428 -0.628729 -1.630117 O -3.327781 0.575215 -2.000380 N -4.587677 -1.340032 -1.572999 H -4.518403 -2.255976 -1.134881 C -5.932228 -0.737053 -1.661913 H -6.540358 -1.097803 -0.810005 H -5.890203 0.345853 -1.549788 H -6.441224 -1.064767 -2.566390 NMA-30water-NPT-pos-1_04668 FINAL SINGLE POINT ENERGY -248.230296331032 Magnitude (Debye) : 4.43515 C -2.250065 -1.396285 -1.340450 H -2.107217 -1.538340 -0.275288 H -1.347329 -0.881177 -1.676674 H -2.316177 -2.472758 -1.629174 C -3.451825 -0.624280 -1.630646 O -3.327889 0.572599 -1.995533 N -4.591503 -1.340509 -1.568551 H -4.528219 -2.271202 -1.120758 C -5.928599 -0.737464 -1.670097 H -6.522648 -1.096120 -0.823815 H -5.898034 0.338649 -1.547153 H -6.416544 -1.069322 -2.585565 NMA-30water-NPT-pos-1_04669 FINAL SINGLE POINT ENERGY -248.229950205805 Magnitude (Debye) : 4.39761 C -2.245984 -1.402417 -1.338662 H -2.134315 -1.555493 -0.279214 H -1.336498 -0.877134 -1.684204 H -2.334355 -2.479238 -1.633678 C -3.455980 -0.620313 -1.631445 O -3.328623 0.569798 -1.990624 N -4.595028 -1.340311 -1.563986 H -4.540743 -2.279942 -1.110013 C -5.924986 -0.738483 -1.677830 H -6.504417 -1.096549 -0.837735 H -5.903321 0.331322 -1.548473 H -6.391204 -1.071944 -2.606304 NMA-30water-NPT-pos-1_04670 FINAL SINGLE POINT ENERGY -248.230229019361 Magnitude (Debye) : 4.35816 C -2.241261 -1.409644 -1.336758 H -2.160907 -1.568414 -0.275989 H -1.331091 -0.878694 -1.691858 H -2.350432 -2.475923 -1.642806 C -3.460654 -0.617340 -1.632328 O -3.329973 0.567035 -1.985737 N -4.598049 -1.339601 -1.559237 H -4.555590 -2.279106 -1.103951 C -5.921280 -0.740153 -1.685353 H -6.489023 -1.100663 -0.849347 H -5.905649 0.325992 -1.553885 H -6.365796 -1.072333 -2.627592 NMA-30water-NPT-pos-1_04671 FINAL SINGLE POINT ENERGY -248.231486743595 Magnitude (Debye) : 4.31935 C -2.236189 -1.417651 -1.334876 H -2.185830 -1.577033 -0.265751 H -1.332455 -0.887001 -1.698130 H -2.363600 -2.464177 -1.656722 C -3.465582 -0.615780 -1.633133 O -3.331943 0.564504 -1.980958 N -4.600444 -1.338384 -1.554330 H -4.572047 -2.268653 -1.102514 C -5.917445 -0.742470 -1.692877 H -6.479141 -1.109447 -0.857135 H -5.904879 0.324008 -1.563287 H -6.340930 -1.070330 -2.648343 NMA-30water-NPT-pos-1_04672 FINAL SINGLE POINT ENERGY -248.232794825992 Magnitude (Debye) : 4.28657 C -2.231177 -1.426090 -1.332898 H -2.208162 -1.581346 -0.251051 H -1.339919 -0.901762 -1.702259 H -2.373452 -2.447370 -1.675620 C -3.470489 -0.615927 -1.633723 O -3.334553 0.562346 -1.976368 N -4.602174 -1.336508 -1.549384 H -4.589178 -2.251577 -1.104291 C -5.913558 -0.745380 -1.700479 H -6.476003 -1.122806 -0.861453 H -5.901164 0.325418 -1.576372 H -6.317281 -1.066008 -2.667666 NMA-30water-NPT-pos-1_04673 FINAL SINGLE POINT ENERGY -248.232884111371 Magnitude (Debye) : 4.26805 C -2.226727 -1.434635 -1.330529 H -2.227100 -1.581581 -0.235812 H -1.350881 -0.921272 -1.704318 H -2.380031 -2.430180 -1.699670 C -3.475112 -0.617925 -1.634004 O -3.337831 0.560636 -1.972033 N -4.603277 -1.333705 -1.544590 H -4.605997 -2.233398 -1.106734 C -5.909816 -0.748775 -1.708076 H -6.479243 -1.139480 -0.864604 H -5.894929 0.328964 -1.592650 H -6.295576 -1.059704 -2.685055 NMA-30water-NPT-pos-1_04674 FINAL SINGLE POINT ENERGY -248.231805533244 Magnitude (Debye) : 4.27269 C -2.223399 -1.443045 -1.327434 H -2.241935 -1.578364 -0.223892 H -1.361284 -0.942704 -1.705152 H -2.383711 -2.417228 -1.728770 C -3.479204 -0.621752 -1.633926 O -3.341796 0.559379 -1.968000 N -4.603838 -1.329702 -1.540152 H -4.621648 -2.220502 -1.106924 C -5.906473 -0.752513 -1.715491 H -6.487400 -1.157455 -0.869923 H -5.886805 0.332614 -1.611441 H -6.276512 -1.052008 -2.700450 NMA-30water-NPT-pos-1_04675 FINAL SINGLE POINT ENERGY -248.230679414060 Magnitude (Debye) : 4.30519 C -2.221717 -1.451239 -1.323400 H -2.252105 -1.572768 -0.217938 H -1.366775 -0.962860 -1.705969 H -2.384889 -2.411309 -1.762035 C -3.482526 -0.627230 -1.633479 O -3.346442 0.558509 -1.964291 N -4.603963 -1.324427 -1.536178 H -4.635474 -2.217095 -1.102988 C -5.903761 -0.756430 -1.722549 H -6.498656 -1.174571 -0.880539 H -5.877546 0.334336 -1.631880 H -6.260634 -1.043688 -2.714152 NMA-30water-NPT-pos-1_04676 FINAL SINGLE POINT ENERGY -248.230042312070 Magnitude (Debye) : 4.36194 C -2.222019 -1.459282 -1.318483 H -2.257271 -1.566223 -0.218726 H -1.364532 -0.979315 -1.707586 H -2.383697 -2.412294 -1.797330 C -3.484842 -0.634036 -1.632684 O -3.351725 0.557904 -1.960893 N -4.603765 -1.318180 -1.532590 H -4.646883 -2.222649 -1.095298 C -5.901820 -0.760368 -1.729151 H -6.511417 -1.189034 -0.898461 H -5.867935 0.332767 -1.652944 H -6.248209 -1.035577 -2.726645 NMA-30water-NPT-pos-1_04677 FINAL SINGLE POINT ENERGY -248.229187612255 Magnitude (Debye) : 4.43197 C -2.224336 -1.467282 -1.313083 H -2.257370 -1.560360 -0.224919 H -1.354816 -0.991359 -1.709713 H -2.379994 -2.417602 -1.831357 C -3.485921 -0.641739 -1.631588 O -3.357569 0.557395 -1.957766 N -4.603367 -1.311581 -1.529147 H -4.655230 -2.232469 -1.086157 C -5.900677 -0.764195 -1.735320 H -6.524680 -1.199727 -0.924150 H -5.858729 0.327596 -1.673532 H -6.239173 -1.028474 -2.738402 NMA-30water-NPT-pos-1_04678 FINAL SINGLE POINT ENERGY -248.227645663588 Magnitude (Debye) : 4.50176 C -2.228377 -1.475282 -1.307879 H -2.252634 -1.556813 -0.233275 H -1.340929 -0.999936 -1.710933 H -2.373628 -2.423771 -1.860396 C -3.485570 -0.649839 -1.630259 O -3.363887 0.556792 -1.954862 N -4.602915 -1.305341 -1.525568 H -4.659916 -2.240681 -1.078362 C -5.900273 -0.767818 -1.741212 H -6.538239 -1.206364 -0.956467 H -5.850631 0.319638 -1.692575 H -6.233139 -1.023046 -2.749747 NMA-30water-NPT-pos-1_04679 FINAL SINGLE POINT ENERGY -248.226028452860 Magnitude (Debye) : 4.55901 C -2.233669 -1.483234 -1.303628 H -2.243538 -1.556999 -0.239534 H -1.327593 -1.006742 -1.709412 H -2.364696 -2.427971 -1.881215 C -3.483667 -0.657819 -1.628779 O -3.370595 0.555903 -1.952130 N -4.602565 -1.300066 -1.521626 H -4.660579 -2.242843 -1.073990 C -5.900481 -0.771172 -1.747106 H -6.552742 -1.209507 -0.992882 H -5.844269 0.310604 -1.709152 H -6.229457 -1.019780 -2.760817 NMA-30water-NPT-pos-1_04680 FINAL SINGLE POINT ENERGY -248.225589373909 Magnitude (Debye) : 4.59446 C -2.239708 -1.491032 -1.300917 H -2.230730 -1.561928 -0.240064 H -1.319096 -1.013259 -1.703707 H -2.353655 -2.428850 -1.891755 C -3.480197 -0.665199 -1.627230 O -3.377621 0.554545 -1.949530 N -4.602467 -1.296142 -1.517198 H -4.657216 -2.237130 -1.073891 C -5.901144 -0.774214 -1.753352 H -6.569492 -1.210380 -1.029996 H -5.840173 0.302599 -1.722587 H -6.227303 -1.018941 -2.771618 NMA-30water-NPT-pos-1_04681 FINAL SINGLE POINT ENERGY -248.226848111549 Magnitude (Debye) : 4.60292 C -2.246064 -1.498539 -1.299942 H -2.215030 -1.572062 -0.233694 H -1.318126 -1.020243 -1.693236 H -2.341302 -2.426840 -1.891502 C -3.475279 -0.671582 -1.625683 O -3.384895 0.552567 -1.947036 N -4.602737 -1.293697 -1.512281 H -4.650209 -2.224658 -1.077586 C -5.902115 -0.776903 -1.760284 H -6.589883 -1.210424 -1.064422 H -5.838768 0.297454 -1.732503 H -6.225789 -1.020578 -2.782111 NMA-30water-NPT-pos-1_04682 FINAL SINGLE POINT ENERGY -248.228944477499 Magnitude (Debye) : 4.58440 C -2.252415 -1.505602 -1.300434 H -2.197516 -1.587271 -0.222423 H -1.325317 -1.027576 -1.678393 H -2.328671 -2.424142 -1.881589 C -3.469181 -0.676694 -1.624186 O -3.392350 0.549863 -1.944641 N -4.603444 -1.292593 -1.506982 H -4.640298 -2.209403 -1.083331 C -5.903325 -0.779208 -1.768130 H -6.614503 -1.210664 -1.093833 H -5.840379 0.296093 -1.738823 H -6.224055 -1.024537 -2.792290 NMA-30water-NPT-pos-1_04683 FINAL SINGLE POINT ENERGY -248.230625504727 Magnitude (Debye) : 4.54456 C -2.258561 -1.512069 -1.301760 H -2.179590 -1.606899 -0.210371 H -1.339198 -1.034313 -1.660471 H -2.316883 -2.424352 -1.864582 C -3.462314 -0.680398 -1.622765 O -3.399913 0.546387 -1.942355 N -4.604600 -1.292471 -1.501498 H -4.628459 -2.197424 -1.088479 C -5.904834 -0.781119 -1.776944 H -6.642395 -1.211238 -1.117634 H -5.845227 0.298206 -1.741755 H -6.221349 -1.030492 -2.802204 NMA-30water-NPT-pos-1_04684 FINAL SINGLE POINT ENERGY -248.231593293103 Magnitude (Debye) : 4.49264 C -2.264415 -1.517830 -1.303153 H -2.162875 -1.629882 -0.201880 H -1.356462 -1.038871 -1.641453 H -2.306951 -2.431476 -1.843798 C -3.455188 -0.682705 -1.621411 O -3.407495 0.542160 -1.940198 N -4.606157 -1.292912 -1.496028 H -4.615720 -2.194647 -1.090473 C -5.906805 -0.782648 -1.786613 H -6.671032 -1.211435 -1.136806 H -5.853380 0.302379 -1.741747 H -6.217066 -1.037992 -2.811954 NMA-30water-NPT-pos-1_04685 FINAL SINGLE POINT ENERGY -248.232389061128 Magnitude (Debye) : 4.43704 C -2.269970 -1.522901 -1.303949 H -2.148975 -1.654908 -0.199993 H -1.372747 -1.039443 -1.623631 H -2.299597 -2.448201 -1.822168 C -3.448356 -0.683761 -1.620084 O -3.414982 0.537278 -1.938192 N -4.608015 -1.293670 -1.490667 H -4.603006 -2.203533 -1.088313 C -5.909413 -0.783825 -1.796917 H -6.697110 -1.210201 -1.153108 H -5.864688 0.306623 -1.739449 H -6.210769 -1.046506 -2.821688 NMA-30water-NPT-pos-1_04686 FINAL SINGLE POINT ENERGY -248.233120537932 Magnitude (Debye) : 4.38221 C -2.275216 -1.527489 -1.303771 H -2.139228 -1.680595 -0.205737 H -1.384067 -1.034733 -1.609046 H -2.295184 -2.474173 -1.801244 C -3.442354 -0.683821 -1.618716 O -3.422242 0.531894 -1.936354 N -4.610033 -1.294818 -1.485346 H -4.591197 -2.221281 -1.083285 C -5.912757 -0.784688 -1.807595 H -6.717584 -1.206717 -1.168229 H -5.878749 0.309036 -1.735660 H -6.202217 -1.055480 -2.831617 NMA-30water-NPT-pos-1_04687 FINAL SINGLE POINT ENERGY -248.233331483590 Magnitude (Debye) : 4.32962 C -2.280037 -1.531940 -1.302603 H -2.134523 -1.705649 -0.217988 H -1.388510 -1.024812 -1.598909 H -2.293774 -2.505690 -1.781149 C -3.437657 -0.683220 -1.617221 O -3.429141 0.526211 -1.934703 N -4.612059 -1.296642 -1.479900 H -4.581226 -2.241619 -1.078097 C -5.916817 -0.785296 -1.818408 H -6.730470 -1.200785 -1.183266 H -5.894932 0.308358 -1.731264 H -6.191384 -1.064382 -2.842018 NMA-30water-NPT-pos-1_04688 FINAL SINGLE POINT ENERGY -248.232819057743 Magnitude (Debye) : 4.28030 C -2.284167 -1.536580 -1.300723 H -2.135187 -1.729009 -0.233682 H -1.387051 -1.011504 -1.593348 H -2.295249 -2.537185 -1.761426 C -3.434651 -0.682337 -1.615512 O -3.435567 0.520454 -1.933260 N -4.613965 -1.299416 -1.474179 H -4.574022 -2.258199 -1.075384 C -5.921451 -0.785728 -1.829174 H -6.735271 -1.192973 -1.198499 H -5.912444 0.304301 -1.727155 H -6.178453 -1.072734 -2.853178 NMA-30water-NPT-pos-1_04689 FINAL SINGLE POINT ENERGY -248.231879542513 Magnitude (Debye) : 4.23599 C -2.287278 -1.541583 -1.298578 H -2.140986 -1.749923 -0.248391 H -1.382819 -0.997914 -1.591632 H -2.299386 -2.563285 -1.741917 C -3.433605 -0.681563 -1.613503 O -3.441441 0.514847 -1.932054 N -4.615684 -1.303257 -1.468118 H -4.570337 -2.266922 -1.076765 C -5.926405 -0.786090 -1.839791 H -6.733082 -1.184607 -1.213363 H -5.930400 0.297617 -1.724163 H -6.163775 -1.080113 -2.865290 NMA-30water-NPT-pos-1_04690 FINAL SINGLE POINT ENERGY -248.231105607443 Magnitude (Debye) : 4.19881 C -2.289102 -1.546946 -1.296619 H -2.151281 -1.767898 -0.257412 H -1.379470 -0.987416 -1.592639 H -2.305895 -2.580260 -1.723141 C -3.434672 -0.681271 -1.611118 O -3.446717 0.509588 -1.931121 N -4.617230 -1.308065 -1.461760 H -4.570618 -2.266868 -1.082534 C -5.931352 -0.786502 -1.850248 H -6.726395 -1.177606 -1.226597 H -5.947908 0.289895 -1.722988 H -6.147819 -1.086158 -2.878344 NMA-30water-NPT-pos-1_04691 FINAL SINGLE POINT ENERGY -248.230954352694 Magnitude (Debye) : 4.17124 C -2.289529 -1.552533 -1.295145 H -2.165299 -1.782466 -0.257371 H -1.379815 -0.982749 -1.595254 H -2.314445 -2.586649 -1.706265 C -3.437896 -0.681793 -1.608300 O -3.451389 0.504837 -1.930505 N -4.618698 -1.313516 -1.455257 H -4.574948 -2.260501 -1.091664 C -5.935946 -0.787088 -1.860603 H -6.718507 -1.174128 -1.236632 H -5.964153 0.283090 -1.724159 H -6.131128 -1.090585 -2.892073 NMA-30water-NPT-pos-1_04692 FINAL SINGLE POINT ENERGY -248.231388803171 Magnitude (Debye) : 4.15677 C -2.288626 -1.558143 -1.294169 H -2.182369 -1.792912 -0.247667 H -1.385083 -0.985478 -1.598614 H -2.324697 -2.583378 -1.692902 C -3.443224 -0.683385 -1.605014 O -3.455484 0.500697 -1.930244 N -4.620253 -1.319093 -1.448849 H -4.583082 -2.253289 -1.102045 C -5.939903 -0.787962 -1.870919 H -6.712477 -1.175999 -1.242294 H -5.978465 0.278879 -1.728028 H -6.114290 -1.093208 -2.905982 NMA-30water-NPT-pos-1_04693 FINAL SINGLE POINT ENERGY -248.232109068300 Magnitude (Debye) : 4.16022 C -2.286641 -1.563540 -1.293400 H -2.201919 -1.798248 -0.230762 H -1.394672 -0.995754 -1.602246 H -2.336350 -2.573538 -1.684871 C -3.450509 -0.686202 -1.601254 O -3.459040 0.497208 -1.930364 N -4.622088 -1.324202 -1.442798 H -4.594580 -2.252061 -1.111179 C -5.943068 -0.789217 -1.881182 H -6.709961 -1.184069 -1.243618 H -5.990351 0.278024 -1.734782 H -6.097894 -1.093992 -2.919482 NMA-30water-NPT-pos-1_04694 FINAL SINGLE POINT ENERGY -248.232829668332 Magnitude (Debye) : 4.18574 C -2.283980 -1.568488 -1.292335 H -2.223280 -1.797526 -0.211080 H -1.406195 -1.012266 -1.606160 H -2.349204 -2.561723 -1.683887 C -3.459502 -0.690275 -1.597043 O -3.462092 0.494340 -1.930863 N -4.624388 -1.328410 -1.437296 H -4.608980 -2.261594 -1.117441 C -5.945429 -0.790921 -1.891244 H -6.710643 -1.197865 -1.242225 H -5.999482 0.280071 -1.744444 H -6.082485 -1.093077 -2.932052 NMA-30water-NPT-pos-1_04695 FINAL SINGLE POINT ENERGY -248.233034586706 Magnitude (Debye) : 4.23278 C -2.281176 -1.572803 -1.290433 H -2.245527 -1.790267 -0.193363 H -1.415898 -1.032487 -1.610852 H -2.363162 -2.552646 -1.691087 C -3.469850 -0.695495 -1.592436 O -3.464663 0.491996 -1.931704 N -4.627303 -1.331688 -1.432373 H -4.625851 -2.281302 -1.121126 C -5.947068 -0.793112 -1.900840 H -6.712697 -1.215778 -1.240913 H -6.005677 0.283537 -1.756870 H -6.068517 -1.090787 -2.943397 NMA-30water-NPT-pos-1_04696 FINAL SINGLE POINT ENERGY -248.232576826588 Magnitude (Debye) : 4.29450 C -2.278809 -1.576448 -1.287288 H -2.267481 -1.776733 -0.181347 H -1.419690 -1.053359 -1.617100 H -2.378111 -2.549219 -1.706402 C -3.481109 -0.701618 -1.587524 O -3.466768 0.490017 -1.932817 N -4.630972 -1.334397 -1.427923 H -4.644635 -2.305492 -1.124137 C -5.948078 -0.795794 -1.909671 H -6.713861 -1.235639 -1.242724 H -6.008890 0.286480 -1.771717 H -6.056321 -1.087604 -2.953507 NMA-30water-NPT-pos-1_04697 FINAL SINGLE POINT ENERGY -248.231878661625 Magnitude (Debye) : 4.36019 C -2.277374 -1.579545 -1.282787 H -2.287838 -1.757967 -0.176985 H -1.414870 -1.072446 -1.625439 H -2.393700 -2.551215 -1.728101 C -3.492769 -0.708283 -1.582435 O -3.468423 0.488196 -1.934113 N -4.635533 -1.337045 -1.423800 H -4.664524 -2.326887 -1.128638 C -5.948508 -0.798953 -1.917488 H -6.712412 -1.255336 -1.250065 H -6.009215 0.287173 -1.788434 H -6.046075 -1.084103 -2.962605 NMA-30water-NPT-pos-1_04698 FINAL SINGLE POINT ENERGY -248.231259386887 Magnitude (Debye) : 4.41904 C -2.277145 -1.582282 -1.277180 H -2.305341 -1.735662 -0.180062 H -1.401725 -1.088928 -1.635542 H -2.409232 -2.555674 -1.752967 C -3.504293 -0.715063 -1.577325 O -3.469657 0.486293 -1.935494 N -4.641127 -1.340050 -1.419898 H -4.684538 -2.339923 -1.136012 C -5.948351 -0.802565 -1.924157 H -6.707741 -1.273269 -1.264169 H -6.006892 0.284611 -1.806273 H -6.037794 -1.080873 -2.971016 NMA-30water-NPT-pos-1_04699 FINAL SINGLE POINT ENERGY -248.230416539138 Magnitude (Debye) : 4.46246 C -2.278142 -1.584783 -1.271049 H -2.318953 -1.711932 -0.188106 H -1.383691 -1.103622 -1.646047 H -2.423797 -2.558661 -1.777080 C -3.515178 -0.721508 -1.572364 O -3.470520 0.484065 -1.936865 N -4.647873 -1.343626 -1.416184 H -4.703727 -2.342295 -1.146530 C -5.947548 -0.806611 -1.929698 H -6.700576 -1.288611 -1.284902 H -6.002297 0.278772 -1.824344 H -6.031335 -1.078438 -2.979021 NMA-30water-NPT-pos-1_04700 FINAL SINGLE POINT ENERGY -248.229018883800 Magnitude (Debye) : 4.48496 C -2.280218 -1.587070 -1.265169 H -2.327972 -1.689011 -0.196785 H -1.365842 -1.118046 -1.655041 H -2.436546 -2.557007 -1.796759 C -3.525012 -0.727215 -1.567724 O -3.471090 0.481280 -1.938154 N -4.655849 -1.347740 -1.412699 H -4.721358 -2.335368 -1.159407 C -5.946027 -0.811072 -1.934294 H -6.692945 -1.301414 -1.310815 H -5.995937 0.270579 -1.841697 H -6.026424 -1.077203 -2.986752 NMA-30water-NPT-pos-1_04701 FINAL SINGLE POINT ENERGY -248.227303735173 Magnitude (Debye) : 4.48488 C -2.283195 -1.589089 -1.260293 H -2.332063 -1.668905 -0.201116 H -1.352962 -1.133402 -1.660778 H -2.446924 -2.549278 -1.809243 C -3.533515 -0.731872 -1.563556 O -3.471467 0.477754 -1.939313 N -4.665060 -1.352111 -1.409551 H -4.737047 -2.324018 -1.173011 C -5.943723 -0.815922 -1.938261 H -6.687839 -1.312502 -1.339478 H -5.988404 0.261620 -1.857418 H -6.022677 -1.077424 -2.994170 NMA-30water-NPT-pos-1_04702 FINAL SINGLE POINT ENERGY -248.226315200488 Magnitude (Debye) : 4.46479 C -2.286948 -1.590740 -1.256907 H -2.331171 -1.653083 -0.197532 H -1.348238 -1.150016 -1.662196 H -2.454808 -2.536101 -1.813099 C -3.540558 -0.735294 -1.559973 O -3.471754 0.473363 -1.940316 N -4.675401 -1.356272 -1.406875 H -4.750771 -2.315540 -1.185272 C -5.940620 -0.821115 -1.941976 H -6.688441 -1.323036 -1.368151 H -5.980324 0.253628 -1.870720 H -6.019623 -1.079195 -3.001123 NMA-30water-NPT-pos-1_04703 FINAL SINGLE POINT ENERGY -248.226960608022 Magnitude (Debye) : 4.42960 C -2.291444 -1.591883 -1.255033 H -2.325410 -1.642369 -0.185756 H -1.352671 -1.167209 -1.659150 H -2.460561 -2.520153 -1.808398 C -3.546143 -0.737430 -1.557035 O -3.472035 0.468054 -1.941153 N -4.686652 -1.359769 -1.404768 H -4.762655 -2.316734 -1.194454 C -5.936798 -0.826595 -1.945771 H -6.696951 -1.333781 -1.394723 H -5.972285 0.247885 -1.881013 H -6.016730 -1.082468 -3.007443 NMA-30water-NPT-pos-1_04704 FINAL SINGLE POINT ENERGY -248.228710218935 Magnitude (Debye) : 4.38246 C -2.296739 -1.592331 -1.254212 H -2.315081 -1.637035 -0.168990 H -1.364957 -1.183387 -1.652469 H -2.464995 -2.505849 -1.796648 C -3.550369 -0.738363 -1.554742 O -3.472363 0.461851 -1.941819 N -4.698499 -1.362447 -1.403215 H -4.772592 -2.329827 -1.200030 C -5.932484 -0.832313 -1.949851 H -6.713523 -1.344407 -1.418446 H -5.964791 0.244755 -1.887939 H -6.013458 -1.087076 -3.013054 NMA-30water-NPT-pos-1_04705 FINAL SINGLE POINT ENERGY -248.230082837002 Magnitude (Debye) : 4.32303 C -2.302963 -1.591891 -1.253680 H -2.300769 -1.636946 -0.152240 H -1.381733 -1.196285 -1.643881 H -2.469198 -2.498456 -1.780309 C -3.553405 -0.738289 -1.553035 O -3.472748 0.454849 -1.942315 N -4.710568 -1.364573 -1.402074 H -4.780109 -2.350848 -1.202879 C -5.928055 -0.838224 -1.954278 H -6.736025 -1.353390 -1.439931 H -5.958229 0.243566 -1.891391 H -6.009315 -1.092758 -3.018036 NMA-30water-NPT-pos-1_04706 FINAL SINGLE POINT ENERGY -248.230838641324 Magnitude (Debye) : 4.25049 C -2.310286 -1.590468 -1.252661 H -2.283385 -1.641649 -0.140202 H -1.398421 -1.203458 -1.635704 H -2.474144 -2.502311 -1.761735 C -3.555467 -0.737502 -1.551809 O -3.473170 0.447210 -1.942649 N -4.722434 -1.366651 -1.401126 H -4.784647 -2.372377 -1.204557 C -5.923972 -0.844264 -1.959029 H -6.760865 -1.358636 -1.460467 H -5.952855 0.242910 -1.891513 H -6.003904 -1.099172 -3.022636 NMA-30water-NPT-pos-1_04707 FINAL SINGLE POINT ENERGY -248.232107196245 Magnitude (Debye) : 4.16707 C -2.318834 -1.588188 -1.250629 H -2.264085 -1.650424 -0.135878 H -1.410886 -1.203065 -1.630201 H -2.480221 -2.518646 -1.741974 C -3.556807 -0.736369 -1.550924 O -3.473593 0.439146 -1.942843 N -4.733649 -1.369145 -1.400151 H -4.785912 -2.387565 -1.206440 C -5.920689 -0.850330 -1.964064 H -6.784254 -1.358335 -1.481222 H -5.948805 0.241175 -1.888691 H -5.996964 -1.105917 -3.027230 NMA-30water-NPT-pos-1_04708 FINAL SINGLE POINT ENERGY -248.234381466320 Magnitude (Debye) : 4.07877 C -2.328572 -1.585413 -1.247463 H -2.244101 -1.662335 -0.140027 H -1.417447 -1.194730 -1.628760 H -2.487035 -2.544619 -1.720421 C -3.557713 -0.735306 -1.550222 O -3.473982 0.430912 -1.942946 N -4.743791 -1.372323 -1.398973 H -4.784006 -2.392501 -1.209291 C -5.918589 -0.856286 -1.969381 H -6.803261 -1.351572 -1.502770 H -5.946117 0.237095 -1.883523 H -5.988386 -1.112547 -3.032250 NMA-30water-NPT-pos-1_04709 FINAL SINGLE POINT ENERGY -248.236662542741 Magnitude (Debye) : 3.99410 C -2.339221 -1.582623 -1.243414 H -2.224547 -1.676313 -0.151137 H -1.419815 -1.179888 -1.631440 H -2.493704 -2.574539 -1.695697 C -3.558503 -0.734754 -1.549541 O -3.474320 0.422785 -1.943031 N -4.752509 -1.376204 -1.397484 H -4.779371 -2.386994 -1.213166 C -5.917944 -0.861985 -1.975036 H -6.816431 -1.338586 -1.524942 H -5.944753 0.230146 -1.876763 H -5.978212 -1.118596 -3.038083 NMA-30water-NPT-pos-1_04710 FINAL SINGLE POINT ENERGY -248.237614852158 Magnitude (Debye) : 3.92289 C -2.350322 -1.580252 -1.238955 H -2.206238 -1.691242 -0.165771 H -1.422100 -1.161295 -1.637243 H -2.499341 -2.602197 -1.666856 C -3.559515 -0.735131 -1.548731 O -3.474615 0.415043 -1.943193 N -4.759565 -1.380554 -1.395656 H -4.772654 -2.374622 -1.217447 C -5.918878 -0.867288 -1.981142 H -6.824042 -1.320769 -1.546868 H -5.944612 0.220705 -1.869257 H -5.966619 -1.123599 -3.044968 NMA-30water-NPT-pos-1_04711 FINAL SINGLE POINT ENERGY -248.236873682662 Magnitude (Debye) : 3.87497 C -2.361378 -1.578610 -1.234602 H -2.189598 -1.706024 -0.179366 H -1.428786 -1.142087 -1.644803 H -2.503404 -2.622705 -1.634040 C -3.561081 -0.736781 -1.547663 O -3.474888 0.407934 -1.943532 N -4.764849 -1.384922 -1.393535 H -4.764554 -2.362071 -1.220996 C -5.921339 -0.872085 -1.987851 H -6.828046 -1.300477 -1.567140 H -5.945514 0.209991 -1.861862 H -5.953895 -1.127125 -3.052927 NMA-30water-NPT-pos-1_04712 FINAL SINGLE POINT ENERGY -248.235607465045 Magnitude (Debye) : 3.85868 C -2.371966 -1.577861 -1.230744 H -2.174732 -1.719530 -0.187586 H -1.443106 -1.124983 -1.652949 H -2.505795 -2.633403 -1.598537 C -3.563492 -0.739928 -1.546243 O -3.475159 0.401641 -1.944126 N -4.768370 -1.388787 -1.391209 H -4.755673 -2.356935 -1.222574 C -5.925100 -0.876292 -1.995313 H -6.831588 -1.280621 -1.584098 H -5.947195 0.199757 -1.855378 H -5.940420 -1.128816 -3.061762 NMA-30water-NPT-pos-1_04713 FINAL SINGLE POINT ENERGY -248.235151792316 Magnitude (Debye) : 3.87696 C -2.381772 -1.578040 -1.227496 H -2.161700 -1.730467 -0.187887 H -1.466280 -1.111840 -1.661009 H -2.506827 -2.634145 -1.562513 C -3.566966 -0.744635 -1.544412 O -3.475441 0.396264 -1.945017 N -4.770239 -1.391838 -1.388756 H -4.746496 -2.363702 -1.221546 C -5.929810 -0.879863 -2.003626 H -6.837940 -1.264017 -1.596319 H -5.949309 0.191780 -1.850495 H -5.926666 -1.128435 -3.071116 NMA-30water-NPT-pos-1_04714 FINAL SINGLE POINT ENERGY -248.235272441703 Magnitude (Debye) : 3.92448 C -2.390590 -1.579070 -1.224646 H -2.150810 -1.737300 -0.180414 H -1.497332 -1.103446 -1.668944 H -2.507124 -2.627269 -1.528651 C -3.571616 -0.750788 -1.542160 O -3.475727 0.391797 -1.946192 N -4.770636 -1.394186 -1.386194 H -4.737531 -2.380669 -1.218375 C -5.935108 -0.882792 -2.012764 H -6.849022 -1.252643 -1.603226 H -5.951476 0.187276 -1.847780 H -5.913172 -1.125917 -3.080585 NMA-30water-NPT-pos-1_04715 FINAL SINGLE POINT ENERGY -248.234598636229 Magnitude (Debye) : 3.99076 C -2.398324 -1.580777 -1.221708 H -2.142673 -1.738400 -0.167618 H -1.533250 -1.099459 -1.677396 H -2.507491 -2.617256 -1.499723 C -3.577441 -0.758103 -1.539511 O -3.476000 0.388132 -1.947594 N -4.769792 -1.396284 -1.383502 H -4.729399 -2.401223 -1.214336 C -5.940725 -0.885105 -2.022543 H -6.864292 -1.247160 -1.605500 H -5.953354 0.186467 -1.847684 H -5.900513 -1.121394 -3.089832 NMA-30water-NPT-pos-1_04716 FINAL SINGLE POINT ENERGY -248.232872006628 Magnitude (Debye) : 4.06413 C -2.405000 -1.582941 -1.218086 H -2.137984 -1.732405 -0.153011 H -1.569497 -1.098540 -1.687629 H -2.508749 -2.609731 -1.478079 C -3.584322 -0.766162 -1.536532 O -3.476240 0.385075 -1.949129 N -4.767998 -1.398641 -1.380668 H -4.722735 -2.417946 -1.210768 C -5.946516 -0.886841 -2.032638 H -6.880923 -1.247013 -1.604953 H -5.954714 0.188522 -1.850553 H -5.889247 -1.115194 -3.098680 NMA-30water-NPT-pos-1_04717 FINAL SINGLE POINT ENERGY -248.231287456009 Magnitude (Debye) : 4.13469 C -2.410743 -1.585388 -1.213255 H -2.137236 -1.718564 -0.139929 H -1.601107 -1.098860 -1.701185 H -2.511511 -2.609529 -1.465082 C -3.592040 -0.774467 -1.533322 O -3.476451 0.382380 -1.950691 N -4.765620 -1.401618 -1.377730 H -4.718049 -2.425743 -1.208538 C -5.952415 -0.888033 -2.042653 H -6.895103 -1.250963 -1.603929 H -5.955487 0.191905 -1.856599 H -5.879864 -1.107807 -3.107146 NMA-30water-NPT-pos-1_04718 FINAL SINGLE POINT ENERGY -248.231010570998 Magnitude (Debye) : 4.19459 C -2.415696 -1.588092 -1.206935 H -2.140512 -1.696926 -0.130737 H -1.624350 -1.099034 -1.719114 H -2.515969 -2.618458 -1.460661 C -3.600303 -0.782495 -1.530006 O -3.476665 0.379775 -1.952179 N -4.763103 -1.405343 -1.374789 H -4.715644 -2.423088 -1.207856 C -5.958366 -0.888711 -2.052215 H -6.903517 -1.257656 -1.604609 H -5.955776 0.194932 -1.865856 H -5.872740 -1.099830 -3.115392 NMA-30water-NPT-pos-1_04719 FINAL SINGLE POINT ENERGY -248.231609620135 Magnitude (Debye) : 4.23902 C -2.419929 -1.591176 -1.199209 H -2.147383 -1.668326 -0.126404 H -1.638195 -1.099054 -1.741067 H -2.521827 -2.634381 -1.463271 C -3.608764 -0.789749 -1.526730 O -3.476943 0.377001 -1.953509 N -4.760948 -1.409698 -1.371997 H -4.715609 -2.412239 -1.208285 C -5.964273 -0.888913 -2.061040 H -6.904322 -1.266023 -1.608518 H -5.955820 0.196312 -1.878119 H -5.868112 -1.091898 -3.123614 NMA-30water-NPT-pos-1_04720 FINAL SINGLE POINT ENERGY -248.231622265079 Magnitude (Debye) : 4.26717 C -2.423408 -1.594805 -1.190525 H -2.156896 -1.634226 -0.126318 H -1.644445 -1.100431 -1.764969 H -2.528450 -2.652485 -1.470310 C -3.617049 -0.795804 -1.523644 O -3.477368 0.373835 -1.954619 N -4.759667 -1.414338 -1.369547 H -4.717846 -2.398844 -1.208836 C -5.969971 -0.888696 -2.068977 H -6.897560 -1.275496 -1.616257 H -5.955946 0.195508 -1.892919 H -5.866065 -1.084628 -3.131911 NMA-30water-NPT-pos-1_04721 FINAL SINGLE POINT ENERGY -248.230544371322 Magnitude (Debye) : 4.28245 C -2.426067 -1.599075 -1.181581 H -2.167662 -1.596431 -0.128392 H -1.646461 -1.105405 -1.787646 H -2.535125 -2.667542 -1.478747 C -3.624776 -0.800339 -1.520884 O -3.478023 0.370106 -1.955462 N -4.759725 -1.418777 -1.367640 H -4.722136 -2.390391 -1.208256 C -5.975207 -0.888141 -2.076016 H -6.885149 -1.286095 -1.627435 H -5.956506 0.192852 -1.909531 H -5.866536 -1.078568 -3.140202 NMA-30water-NPT-pos-1_04722 FINAL SINGLE POINT ENERGY -248.229326031358 Magnitude (Debye) : 4.28783 C -2.427878 -1.603974 -1.173132 H -2.178096 -1.556778 -0.129680 H -1.647572 -1.115899 -1.805895 H -2.541255 -2.675661 -1.485678 C -3.631586 -0.803168 -1.518553 O -3.478975 0.365715 -1.956008 N -4.761477 -1.422616 -1.366439 H -4.728264 -2.392788 -1.205600 C -5.979646 -0.887346 -2.082266 H -6.870519 -1.298375 -1.640791 H -5.957825 0.189424 -1.927033 H -5.869300 -1.074165 -3.148236 NMA-30water-NPT-pos-1_04723 FINAL SINGLE POINT ENERGY -248.229002228906 Magnitude (Debye) : 4.28086 C -2.428882 -1.609380 -1.165779 H -2.186789 -1.516926 -0.127601 H -1.650041 -1.132863 -1.817354 H -2.546481 -2.675132 -1.488703 C -3.637170 -0.804266 -1.516706 O -3.480260 0.360636 -1.956237 N -4.765123 -1.425790 -1.366016 H -4.736099 -2.406563 -1.200878 C -5.982914 -0.886413 -2.087898 H -6.857738 -1.313160 -1.654592 H -5.960170 0.186693 -1.944403 H -5.873982 -1.071746 -3.155677 NMA-30water-NPT-pos-1_04724 FINAL SINGLE POINT ENERGY -248.229527054133 Magnitude (Debye) : 4.25380 C -2.429167 -1.615058 -1.159798 H -2.192877 -1.478385 -0.121298 H -1.654635 -1.156047 -1.820982 H -2.550753 -2.666710 -1.486176 C -3.641304 -0.803771 -1.515340 O -3.481876 0.354924 -1.956147 N -4.770682 -1.428587 -1.366346 H -4.745543 -2.426444 -1.195143 C -5.984701 -0.885455 -2.093068 H -6.850136 -1.330960 -1.667320 H -5.963747 0.185987 -1.960637 H -5.880061 -1.071507 -3.162214 NMA-30water-NPT-pos-1_04725 FINAL SINGLE POINT ENERGY -248.230252884728 Magnitude (Debye) : 4.19918 C -2.428863 -1.620649 -1.155068 H -2.196185 -1.442708 -0.112177 H -1.660539 -1.184042 -1.817255 H -2.554389 -2.653618 -1.477349 C -3.643883 -0.801990 -1.514391 O -3.483793 0.348707 -1.955754 N -4.778017 -1.431409 -1.367348 H -4.756426 -2.444833 -1.189920 C -5.984882 -0.884610 -2.097848 H -6.848954 -1.351299 -1.678360 H -5.968715 0.187962 -1.974871 H -5.886911 -1.073507 -3.167670 NMA-30water-NPT-pos-1_04726 FINAL SINGLE POINT ENERGY -248.230685826627 Magnitude (Debye) : 4.11533 C -2.428154 -1.625692 -1.151150 H -2.197050 -1.411552 -0.103168 H -1.665491 -1.214504 -1.808150 H -2.558099 -2.641161 -1.462361 C -3.644936 -0.799373 -1.513751 O -3.485968 0.342186 -1.955108 N -4.786871 -1.434522 -1.368943 H -4.768506 -2.455520 -1.186550 C -5.983585 -0.884036 -2.102210 H -6.852956 -1.372421 -1.688220 H -5.975212 0.192279 -1.986467 H -5.893870 -1.077658 -3.172046 NMA-30water-NPT-pos-1_04727 FINAL SINGLE POINT ENERGY -248.231100840228 Magnitude (Debye) : 4.00821 C -2.427290 -1.629723 -1.147458 H -2.196003 -1.386500 -0.097307 H -1.666255 -1.244618 -1.796774 H -2.562855 -2.635499 -1.441923 C -3.644636 -0.796487 -1.513285 O -3.488364 0.335616 -1.954298 N -4.796918 -1.437950 -1.371076 H -4.781520 -2.455556 -1.185819 C -5.981147 -0.883889 -2.106081 H -6.859296 -1.391706 -1.698094 H -5.983325 0.197665 -1.995061 H -5.900298 -1.083725 -3.175502 NMA-30water-NPT-pos-1_04728 FINAL SINGLE POINT ENERGY -248.232256452253 Magnitude (Debye) : 3.89026 C -2.426547 -1.632434 -1.143498 H -2.193486 -1.368728 -0.096533 H -1.659691 -1.271884 -1.786458 H -2.569545 -2.641263 -1.416659 C -3.643262 -0.793958 -1.512853 O -3.490962 0.329290 -1.953440 N -4.807797 -1.441467 -1.373730 H -4.795236 -2.445760 -1.187819 C -5.978012 -0.884284 -2.109407 H -6.864916 -1.406501 -1.709176 H -5.993044 0.202326 -2.000542 H -5.905611 -1.091324 -3.178282 NMA-30water-NPT-pos-1_04729 FINAL SINGLE POINT ENERGY -248.234171967298 Magnitude (Debye) : 3.77813 C -2.426147 -1.633834 -1.139072 H -2.189695 -1.358724 -0.101056 H -1.644319 -1.295003 -1.779409 H -2.578488 -2.659019 -1.386525 C -3.641157 -0.792409 -1.512325 O -3.493749 0.323504 -1.952664 N -4.819133 -1.444621 -1.376917 H -4.809472 -2.430578 -1.191926 C -5.974624 -0.885274 -2.112204 H -6.867649 -1.414868 -1.722148 H -6.004215 0.204519 -2.003021 H -5.909295 -1.099932 -3.180630 NMA-30water-NPT-pos-1_04730 FINAL SINGLE POINT ENERGY -248.235898660880 Magnitude (Debye) : 3.68958 C -2.426164 -1.634267 -1.134354 H -2.184509 -1.356138 -0.109243 H -1.621482 -1.314305 -1.775736 H -2.589213 -2.684714 -1.350931 C -3.638679 -0.792382 -1.511607 O -3.496716 0.318522 -1.952089 N -4.830542 -1.446827 -1.380658 H -4.824086 -2.417065 -1.196947 C -5.971352 -0.886848 -2.114574 H -6.866748 -1.416009 -1.736966 H -6.016523 0.203069 -2.002766 H -5.910904 -1.108915 -3.182730 NMA-30water-NPT-pos-1_04731 FINAL SINGLE POINT ENERGY -248.236803137216 Magnitude (Debye) : 3.63912 C -2.426515 -1.634265 -1.129775 H -2.177517 -1.359804 -0.117958 H -1.595077 -1.331307 -1.773705 H -2.600677 -2.711698 -1.309500 C -3.636156 -0.794265 -1.510649 O -3.499848 0.314537 -1.951799 N -4.841634 -1.447561 -1.384941 H -4.838969 -2.412132 -1.201635 C -5.968445 -0.888938 -2.116697 H -6.863026 -1.410409 -1.752861 H -6.029502 0.197705 -2.000151 H -5.910072 -1.117565 -3.184695 NMA-30water-NPT-pos-1_04732 FINAL SINGLE POINT ENERGY -248.237093725822 Magnitude (Debye) : 3.63271 C -2.427026 -1.634374 -1.125793 H -2.168176 -1.367984 -0.123458 H -1.570040 -1.347832 -1.770925 H -2.611711 -2.733464 -1.262669 C -3.633860 -0.798249 -1.509460 O -3.503120 0.311635 -1.951827 N -4.852013 -1.446655 -1.389658 H -4.854015 -2.418515 -1.205478 C -5.966016 -0.891433 -2.118808 H -6.858665 -1.399732 -1.768497 H -6.042573 0.189164 -1.995611 H -5.906526 -1.125162 -3.186601 NMA-30water-NPT-pos-1_04733 FINAL SINGLE POINT ENERGY -248.236954389719 Magnitude (Debye) : 3.66596 C -2.427504 -1.635018 -1.122684 H -2.156121 -1.378795 -0.122800 H -1.550748 -1.365312 -1.765492 H -2.621370 -2.745422 -1.211775 C -3.631990 -0.804295 -1.508098 O -3.506492 0.309781 -1.952143 N -4.861281 -1.444421 -1.394585 H -4.869057 -2.432842 -1.209083 C -5.964053 -0.894192 -2.121162 H -6.856672 -1.386441 -1.782274 H -6.055085 0.179038 -1.989602 H -5.900128 -1.131032 -3.188517 NMA-30water-NPT-pos-1_04734 FINAL SINGLE POINT ENERGY -248.236587537196 Magnitude (Debye) : 3.72801 C -2.427773 -1.636434 -1.120393 H -2.141532 -1.390627 -0.115221 H -1.540026 -1.384512 -1.756595 H -2.629123 -2.745604 -1.158798 C -3.630674 -0.812155 -1.506665 O -3.509913 0.308822 -1.952664 N -4.869067 -1.441475 -1.399428 H -4.883805 -2.448059 -1.213699 C -5.962489 -0.897068 -2.123982 H -6.859853 -1.373133 -1.792807 H -6.066373 0.169371 -1.982591 H -5.890927 -1.134615 -3.190542 NMA-30water-NPT-pos-1_04735 FINAL SINGLE POINT ENERGY -248.236194062261 Magnitude (Debye) : 3.80682 C -2.427715 -1.638661 -1.118532 H -2.125296 -1.402277 -0.102532 H -1.538720 -1.405513 -1.744701 H -2.634949 -2.734816 -1.105988 C -3.629990 -0.821407 -1.505298 O -3.513336 0.308513 -1.953274 N -4.875072 -1.438446 -1.403906 H -4.897865 -2.457435 -1.220415 C -5.961324 -0.899931 -2.127420 H -6.869538 -1.361727 -1.799451 H -6.075834 0.162056 -1.975079 H -5.879214 -1.135520 -3.192823 NMA-30water-NPT-pos-1_04736 FINAL SINGLE POINT ENERGY -248.235469000028 Magnitude (Debye) : 3.89142 C -2.427305 -1.641564 -1.116493 H -2.108794 -1.412769 -0.088230 H -1.545591 -1.427818 -1.731532 H -2.639373 -2.716508 -1.055488 C -3.629987 -0.831523 -1.504151 O -3.516737 0.308551 -1.953853 N -4.879105 -1.435796 -1.407808 H -4.910804 -2.457056 -1.229687 C -5.960713 -0.902675 -2.131520 H -6.884740 -1.352968 -1.802588 H -6.082963 0.158217 -1.967627 H -5.865536 -1.133558 -3.195559 NMA-30water-NPT-pos-1_04737 FINAL SINGLE POINT ENERGY -248.233871373365 Magnitude (Debye) : 3.97257 C -2.426647 -1.644879 -1.113616 H -2.093465 -1.421122 -0.076031 H -1.557473 -1.450522 -1.719895 H -2.643419 -2.696262 -1.008985 C -3.630689 -0.841926 -1.503382 O -3.520112 0.308615 -1.954286 N -4.881107 -1.433748 -1.411022 H -4.922238 -2.446665 -1.241215 C -5.960946 -0.905190 -2.136228 H -6.902420 -1.346545 -1.803492 H -6.087378 0.157863 -1.960886 H -5.850643 -1.128737 -3.198964 NMA-30water-NPT-pos-1_04738 FINAL SINGLE POINT ENERGY -248.231506045226 Magnitude (Debye) : 4.04338 C -2.425966 -1.648304 -1.109334 H -2.080413 -1.426246 -0.068739 H -1.569986 -1.472592 -1.713207 H -2.648396 -2.680513 -0.967493 C -3.632091 -0.852053 -1.503137 O -3.523477 0.308399 -1.954483 N -4.881148 -1.432271 -1.413541 H -4.931905 -2.429689 -1.254002 C -5.962339 -0.907334 -2.141423 H -6.918692 -1.341659 -1.803837 H -6.088838 0.159989 -1.955566 H -5.835400 -1.121229 -3.203214 NMA-30water-NPT-pos-1_04739 FINAL SINGLE POINT ENERGY -248.229500883137 Magnitude (Debye) : 4.10045 C -2.425531 -1.651615 -1.103292 H -2.070180 -1.427011 -0.067710 H -1.579067 -1.493282 -1.714479 H -2.655423 -2.674385 -0.931491 C -3.634149 -0.861392 -1.503534 O -3.526851 0.307639 -1.954371 N -4.879405 -1.431113 -1.415450 H -4.939730 -2.412578 -1.266557 C -5.965110 -0.908935 -2.146958 H -6.930156 -1.337595 -1.805186 H -6.087282 0.163055 -1.952348 H -5.820677 -1.111323 -3.208361 NMA-30water-NPT-pos-1_04740 FINAL SINGLE POINT ENERGY -248.229095725834 Magnitude (Debye) : 4.14394 C -2.425528 -1.654799 -1.095421 H -2.062690 -1.422374 -0.072748 H -1.582968 -1.512513 -1.724960 H -2.664870 -2.679532 -0.901345 C -3.636757 -0.869521 -1.504653 O -3.530249 0.306134 -1.953903 N -4.876137 -1.429933 -1.416886 H -4.945795 -2.402714 -1.277316 C -5.969281 -0.909821 -2.152694 H -6.934787 -1.334055 -1.808629 H -6.082865 0.165585 -1.951752 H -5.807261 -1.099394 -3.214265 NMA-30water-NPT-pos-1_04741 FINAL SINGLE POINT ENERGY -248.230178009119 Magnitude (Debye) : 4.17525 C -2.425988 -1.658064 -1.085969 H -2.057274 -1.411495 -0.082237 H -1.583261 -1.530903 -1.743304 H -2.676118 -2.693585 -0.877615 C -3.639742 -0.876128 -1.506523 O -3.533661 0.303759 -1.953049 N -4.871670 -1.428559 -1.417985 H -4.950130 -2.404671 -1.285276 C -5.974638 -0.909847 -2.158526 H -6.932343 -1.331295 -1.814598 H -6.075971 0.166640 -1.954025 H -5.795800 -1.085879 -3.220594 NMA-30water-NPT-pos-1_04742 FINAL SINGLE POINT ENERGY -248.231370907739 Magnitude (Debye) : 4.19408 C -2.426821 -1.661742 -1.075441 H -2.052795 -1.393828 -0.093507 H -1.583877 -1.549379 -1.766048 H -2.687830 -2.711607 -0.860876 C -3.642852 -0.881023 -1.509113 O -3.537046 0.300475 -1.951797 N -4.866382 -1.427188 -1.418835 H -4.952418 -2.417224 -1.290386 C -5.980727 -0.908916 -2.164384 H -6.924400 -1.330108 -1.822815 H -6.067179 0.166079 -1.959062 H -5.786753 -1.071276 -3.226880 NMA-30water-NPT-pos-1_04743 FINAL SINGLE POINT ENERGY -248.231721493305 Magnitude (Debye) : 4.19816 C -2.427922 -1.666143 -1.064464 H -2.047923 -1.369210 -0.103582 H -1.589088 -1.568704 -1.788967 H -2.698479 -2.728241 -0.851284 C -3.645776 -0.884144 -1.512332 O -3.540336 0.296322 -1.950155 N -4.860686 -1.426323 -1.419484 H -4.951986 -2.434323 -1.293320 C -5.986907 -0.906985 -2.170235 H -6.914023 -1.331697 -1.832392 H -6.057220 0.164558 -1.966397 H -5.780370 -1.056150 -3.232663 NMA-30water-NPT-pos-1_04744 FINAL SINGLE POINT ENERGY -248.231867170361 Magnitude (Debye) : 4.18496 C -2.429231 -1.671445 -1.053620 H -2.041605 -1.338064 -0.110341 H -1.601934 -1.589230 -1.808347 H -2.706810 -2.739296 -0.848266 C -3.648194 -0.885557 -1.516033 O -3.543447 0.291421 -1.948158 N -4.855004 -1.426510 -1.419981 H -4.948151 -2.448860 -1.294927 C -5.992484 -0.904070 -2.176062 H -6.904928 -1.337342 -1.842138 H -6.046939 0.163317 -1.975263 H -5.776700 -1.041126 -3.237663 NMA-30water-NPT-pos-1_04745 FINAL SINGLE POINT ENERGY -248.232921294640 Magnitude (Debye) : 4.15258 C -2.430742 -1.677625 -1.043302 H -2.033546 -1.301684 -0.113594 H -1.623545 -1.610885 -1.821738 H -2.712124 -2.742574 -0.850459 C -3.649832 -0.885456 -1.520029 O -3.546311 0.285966 -1.945884 N -4.849737 -1.428125 -1.420404 H -4.940576 -2.455750 -1.295845 C -5.996884 -0.900265 -2.181830 H -6.900108 -1.347808 -1.851074 H -6.037243 0.163764 -1.984712 H -5.775606 -1.026871 -3.241906 NMA-30water-NPT-pos-1_04746 FINAL SINGLE POINT ENERGY -248.234748160405 Magnitude (Debye) : 4.10018 C -2.432485 -1.684425 -1.033668 H -2.024379 -1.262392 -0.115254 H -1.653033 -1.633260 -1.828332 H -2.714435 -2.738227 -0.855800 C -3.650505 -0.884154 -1.524102 O -3.548872 0.280211 -1.943444 N -4.845231 -1.431283 -1.420862 H -4.929446 -2.453248 -1.296368 C -5.999802 -0.895750 -2.187447 H -6.900455 -1.362691 -1.858949 H -6.029036 0.166956 -1.993759 H -5.776784 -1.014034 -3.245756 NMA-30water-NPT-pos-1_04747 FINAL SINGLE POINT ENERGY -248.235843439323 Magnitude (Debye) : 4.02942 C -2.434522 -1.691355 -1.024679 H -2.015344 -1.223279 -0.118408 H -1.687657 -1.655732 -1.829139 H -2.714543 -2.728820 -0.861706 C -3.650146 -0.882071 -1.528008 O -3.551090 0.274461 -1.940977 N -4.841748 -1.435810 -1.421500 H -4.915475 -2.443258 -1.296423 C -6.001223 -0.890779 -2.192752 H -6.904381 -1.380191 -1.866368 H -6.023133 0.173160 -2.001530 H -5.779790 -1.003174 -3.249792 NMA-30water-NPT-pos-1_04748 FINAL SINGLE POINT ENERGY -248.235020547673 Magnitude (Debye) : 3.94652 C -2.436968 -1.697770 -1.016191 H -2.007738 -1.187598 -0.125953 H -1.723215 -1.677597 -1.826914 H -2.713939 -2.718894 -0.865334 C -3.648807 -0.879705 -1.531495 O -3.552937 0.269054 -1.938634 N -4.839442 -1.441259 -1.422484 H -4.899792 -2.431028 -1.295590 C -6.001340 -0.885628 -2.197553 H -6.908766 -1.397563 -1.874428 H -6.020177 0.181667 -2.007376 H -5.784090 -0.994665 -3.254565 NMA-30water-NPT-pos-1_04749 FINAL SINGLE POINT ENERGY -248.233050468537 Magnitude (Debye) : 3.86346 C -2.439978 -1.703013 -1.008050 H -2.002428 -1.158076 -0.139568 H -1.754906 -1.698243 -1.825541 H -2.714422 -2.713653 -0.863969 C -3.646644 -0.877593 -1.534315 O -3.554384 0.264337 -1.936566 N -4.838364 -1.447012 -1.423986 H -4.883701 -2.423719 -1.293245 C -6.000404 -0.880538 -2.201690 H -6.910441 -1.411969 -1.884158 H -6.020567 0.190984 -2.010902 H -5.789111 -0.988630 -3.260334 NMA-30water-NPT-pos-1_04750 FINAL SINGLE POINT ENERGY -248.232087855926 Magnitude (Debye) : 3.79438 C -2.443712 -1.706630 -1.000199 H -1.999563 -1.136384 -0.159237 H -1.778757 -1.717326 -1.828568 H -2.717383 -2.716655 -0.855525 C -3.643877 -0.876253 -1.536246 O -3.555404 0.260627 -1.934901 N -4.838474 -1.452513 -1.426142 H -4.868360 -2.427128 -1.288947 C -5.998610 -0.875692 -2.205078 H -6.907317 -1.421232 -1.896110 H -6.024398 0.199284 -2.011941 H -5.794283 -0.984915 -3.266881 NMA-30water-NPT-pos-1_04751 FINAL SINGLE POINT ENERGY -248.232791745168 Magnitude (Debye) : 3.74971 C -2.448265 -1.708562 -0.992798 H -1.998436 -1.122807 -0.183166 H -1.793125 -1.734834 -1.837337 H -2.723120 -2.727703 -0.838965 C -3.640753 -0.876122 -1.537108 O -3.555955 0.258177 -1.933728 N -4.839653 -1.457544 -1.429010 H -4.854607 -2.441911 -1.282947 C -5.996025 -0.871208 -2.207721 H -6.898917 -1.424306 -1.910186 H -6.031428 0.204953 -2.010481 H -5.799031 -0.983100 -3.273510 NMA-30water-NPT-pos-1_04752 FINAL SINGLE POINT ENERGY -248.233605520826 Magnitude (Debye) : 3.73309 C -2.453638 -1.709170 -0.986264 H -1.997480 -1.116147 -0.208044 H -1.799176 -1.750986 -1.850106 H -2.730753 -2.742740 -0.814429 C -3.637510 -0.877491 -1.536788 O -3.555985 0.257130 -1.933078 N -4.841699 -1.462276 -1.432545 H -4.843093 -2.462994 -1.276333 C -5.992580 -0.867146 -2.209698 H -6.886487 -1.421455 -1.925651 H -6.041099 0.207019 -2.006586 H -5.802764 -0.982563 -3.279252 NMA-30water-NPT-pos-1_04753 FINAL SINGLE POINT ENERGY -248.233420885392 Magnitude (Debye) : 3.74308 C -2.459761 -1.709071 -0.981154 H -1.994533 -1.114025 -0.229736 H -1.799961 -1.766069 -1.862987 H -2.738813 -2.755878 -0.783020 C -3.634382 -0.880460 -1.535256 O -3.555446 0.257491 -1.932929 N -4.844349 -1.467055 -1.436647 H -4.834489 -2.482904 -1.270587 C -5.988106 -0.863529 -2.211139 H -6.872800 -1.414205 -1.941279 H -6.052606 0.205395 -2.000348 H -5.804876 -0.982564 -3.283180 NMA-30water-NPT-pos-1_04754 FINAL SINGLE POINT ENERGY -248.233038184450 Magnitude (Debye) : 3.77565 C -2.466516 -1.708892 -0.977955 H -1.987500 -1.113767 -0.244539 H -1.798949 -1.780349 -1.871784 H -2.745947 -2.761770 -0.746410 C -3.631605 -0.884921 -1.532579 O -3.554317 0.259122 -1.933213 N -4.847320 -1.472156 -1.441205 H -4.829506 -2.495471 -1.266996 C -5.982418 -0.860362 -2.212192 H -6.861518 -1.404946 -1.955649 H -6.065015 0.200872 -1.991859 H -5.804777 -0.982350 -3.284740 NMA-30water-NPT-pos-1_04755 FINAL SINGLE POINT ENERGY -248.233830401015 Magnitude (Debye) : 3.82557 C -2.473722 -1.709057 -0.976876 H -1.975353 -1.113671 -0.250722 H -1.798949 -1.794093 -1.873429 H -2.751351 -2.757062 -0.706442 C -3.629420 -0.890575 -1.528912 O -3.552608 0.261756 -1.933827 N -4.850348 -1.477660 -1.446134 H -4.828789 -2.497705 -1.266283 C -5.975425 -0.857668 -2.212979 H -6.855981 -1.396141 -1.967580 H -6.077357 0.194876 -1.981206 H -5.801954 -0.981235 -3.283950 NMA-30water-NPT-pos-1_04756 FINAL SINGLE POINT ENERGY -248.235723933153 Magnitude (Debye) : 3.88727 C -2.481092 -1.709672 -0.977749 H -1.958857 -1.113795 -0.249341 H -1.801603 -1.807625 -1.866651 H -2.754920 -2.740907 -0.664792 C -3.628066 -0.896978 -1.524481 O -3.550361 0.265036 -1.934643 N -4.853202 -1.483424 -1.451392 H -4.832788 -2.490311 -1.268463 C -5.967228 -0.855526 -2.213549 H -6.857712 -1.389334 -1.976564 H -6.088706 0.188993 -1.968508 H -5.796030 -0.978663 -3.281426 NMA-30water-NPT-pos-1_04757 FINAL SINGLE POINT ENERGY -248.237106822934 Magnitude (Debye) : 3.95636 C -2.488272 -1.710553 -0.980095 H -1.940370 -1.115547 -0.243641 H -1.807218 -1.821394 -1.852144 H -2.757239 -2.714948 -0.622699 C -3.627764 -0.903597 -1.519555 O -3.547638 0.268564 -1.935523 N -4.855702 -1.489093 -1.456975 H -4.841681 -2.477547 -1.272807 C -5.958172 -0.854063 -2.213874 H -6.865567 -1.384603 -1.982948 H -6.098197 0.184425 -1.953985 H -5.786824 -0.974221 -3.278219 NMA-30water-NPT-pos-1_04758 FINAL SINGLE POINT ENERGY -248.236653600975 Magnitude (Debye) : 4.03047 C -2.494924 -1.711339 -0.983265 H -1.922881 -1.120492 -0.237561 H -1.814764 -1.836044 -1.832465 H -2.759481 -2.682915 -0.580762 C -3.628695 -0.909882 -1.514423 O -3.544516 0.271947 -1.936330 N -4.857709 -1.494161 -1.462911 H -4.855379 -2.466282 -1.277977 C -5.948778 -0.853393 -2.213869 H -6.876225 -1.380868 -1.987725 H -6.105021 0.181573 -1.938040 H -5.774390 -0.967615 -3.275501 NMA-30water-NPT-pos-1_04759 FINAL SINGLE POINT ENERGY -248.234866846002 Magnitude (Debye) : 4.10890 C -2.500811 -1.711631 -0.986580 H -1.909000 -1.129365 -0.234432 H -1.822091 -1.852451 -1.811628 H -2.763164 -2.649704 -0.538958 C -3.630974 -0.915319 -1.509365 O -3.541074 0.274838 -1.936937 N -4.859113 -1.498154 -1.469219 H -4.873592 -2.463381 -1.282503 C -5.939608 -0.853543 -2.213450 H -6.885604 -1.376717 -1.992109 H -6.108399 0.179981 -1.921279 H -5.759025 -0.958620 -3.274170 NMA-30water-NPT-pos-1_04760 FINAL SINGLE POINT ENERGY -248.233162533146 Magnitude (Debye) : 4.18915 C -2.505831 -1.711128 -0.989431 H -1.900313 -1.141667 -0.236289 H -1.826594 -1.871673 -1.794149 H -2.769737 -2.619864 -0.497058 C -3.634623 -0.919482 -1.504624 O -3.537378 0.276963 -1.937229 N -4.859816 -1.500901 -1.475850 H -4.895818 -2.471726 -1.285568 C -5.931120 -0.854426 -2.212585 H -6.890239 -1.371154 -1.997162 H -6.107613 0.178649 -1.904443 H -5.741243 -0.947043 -3.274510 NMA-30water-NPT-pos-1_04761 FINAL SINGLE POINT ENERGY -248.232153961445 Magnitude (Debye) : 4.26423 C -2.509985 -1.709763 -0.991357 H -1.897106 -1.155699 -0.243666 H -1.826455 -1.894711 -1.783484 H -2.780091 -2.595993 -0.455442 C -3.639548 -0.922062 -1.500395 O -3.533475 0.278131 -1.937113 N -4.859745 -1.502686 -1.482655 H -4.921144 -2.488079 -1.287490 C -5.923586 -0.855848 -2.211320 H -6.888142 -1.363981 -2.003588 H -6.102091 0.176532 -1.888266 H -5.721729 -0.932726 -3.276059 NMA-30water-NPT-pos-1_04762 FINAL SINGLE POINT ENERGY -248.231370379478 Magnitude (Debye) : 4.32498 C -2.513314 -1.707767 -0.992129 H -1.898319 -1.168834 -0.255648 H -1.821933 -1.922107 -1.780539 H -2.794271 -2.578071 -0.415729 C -3.645549 -0.922886 -1.496816 O -3.529408 0.278237 -1.936524 N -4.858888 -1.504088 -1.489427 H -4.948066 -2.505302 -1.289335 C -5.917081 -0.857551 -2.209788 H -6.879197 -1.355898 -2.011660 H -6.091548 0.172985 -1.873327 H -5.701288 -0.915592 -3.277776 NMA-30water-NPT-pos-1_04763 FINAL SINGLE POINT ENERGY -248.230347577213 Magnitude (Debye) : 4.36394 C -2.515866 -1.705617 -0.991778 H -1.901722 -1.177916 -0.270138 H -1.815665 -1.953591 -1.783376 H -2.811574 -2.564169 -0.380578 C -3.652344 -0.921916 -1.493973 O -3.525224 0.277257 -1.935433 N -4.857314 -1.505696 -1.495974 H -4.974663 -2.516410 -1.292140 C -5.911503 -0.859237 -2.208191 H -6.865211 -1.348409 -2.021247 H -6.076097 0.168005 -1.859944 H -5.680784 -0.895701 -3.278418 NMA-30water-NPT-pos-1_04764 FINAL SINGLE POINT ENERGY -248.229417150313 Magnitude (Debye) : 4.37780 C -2.517722 -1.703877 -0.990528 H -1.904428 -1.179855 -0.284455 H -1.811608 -1.988084 -1.788374 H -2.830876 -2.551794 -0.352813 C -3.659599 -0.919243 -1.491906 O -3.520987 0.275234 -1.933849 N -4.855160 -1.507925 -1.502168 H -4.998978 -2.517187 -1.296404 C -5.906622 -0.860606 -2.206760 H -6.849569 -1.343555 -2.031920 H -6.056303 0.162236 -1.848118 H -5.661053 -0.873297 -3.276980 NMA-30water-NPT-pos-1_04765 FINAL SINGLE POINT ENERGY -248.229327074094 Magnitude (Debye) : 4.36677 C -2.519006 -1.703022 -0.988661 H -1.903844 -1.172459 -0.296379 H -1.813536 -2.024025 -1.791820 H -2.850976 -2.538950 -0.334484 C -3.666946 -0.915069 -1.490606 O -3.516772 0.272277 -1.931817 N -4.852599 -1.510940 -1.507962 H -5.019400 -2.507085 -1.301907 C -5.902161 -0.861382 -2.205708 H -6.836284 -1.343376 -2.043142 H -6.033166 0.156762 -1.837556 H -5.642824 -0.848802 -3.273031 NMA-30water-NPT-pos-1_04766 FINAL SINGLE POINT ENERGY -248.230302107661 Magnitude (Debye) : 4.33454 C -2.519840 -1.703293 -0.986375 H -1.898789 -1.155317 -0.305295 H -1.823983 -2.059789 -1.791011 H -2.870834 -2.524659 -0.326266 C -3.674015 -0.909693 -1.490021 O -3.512663 0.268545 -1.929409 N -4.849806 -1.514641 -1.513394 H -5.034986 -2.489313 -1.307688 C -5.897914 -0.861360 -2.205185 H -6.828461 -1.349132 -2.054540 H -6.008044 0.152750 -1.827757 H -5.626654 -0.822788 -3.266874 NMA-30water-NPT-pos-1_04767 FINAL SINGLE POINT ENERGY -248.231428605233 Magnitude (Debye) : 4.28857 C -2.520304 -1.704622 -0.983718 H -1.890046 -1.130198 -0.312611 H -1.843792 -2.094026 -1.784772 H -2.889756 -2.509115 -0.327212 C -3.680458 -0.903503 -1.490053 O -3.508738 0.264256 -1.926721 N -4.846911 -1.518679 -1.518575 H -5.045680 -2.470350 -1.312125 C -5.893855 -0.860444 -2.205241 H -6.826821 -1.360568 -2.066087 H -5.982533 0.151039 -1.818153 H -5.612900 -0.795919 -3.259501 NMA-30water-NPT-pos-1_04768 FINAL SINGLE POINT ENERGY -248.231739673246 Magnitude (Debye) : 4.23957 C -2.520448 -1.706654 -0.980629 H -1.879876 -1.100600 -0.321032 H -1.872060 -2.125936 -1.773626 H -2.907540 -2.493625 -0.334782 C -3.685964 -0.896958 -1.490561 O -3.505059 0.259679 -1.923869 N -4.843990 -1.522573 -1.523659 H -5.052185 -2.458152 -1.313275 C -5.890155 -0.858645 -2.205825 H -6.829386 -1.375778 -2.078066 H -5.958320 0.151824 -1.808264 H -5.601720 -0.768883 -3.252351 NMA-30water-NPT-pos-1_04769 FINAL SINGLE POINT ENERGY -248.231114743867 Magnitude (Debye) : 4.19679 C -2.520342 -1.708834 -0.977007 H -1.870907 -1.070720 -0.333282 H -1.906324 -2.155444 -1.759746 H -2.924517 -2.480299 -0.345199 C -3.690267 -0.890574 -1.491370 O -3.501654 0.255127 -1.920983 N -4.841091 -1.525954 -1.528779 H -5.055239 -2.458424 -1.309690 C -5.887070 -0.856034 -2.206821 H -6.832577 -1.391825 -2.090837 H -5.937015 0.154563 -1.797809 H -5.593125 -0.742332 -3.246899 NMA-30water-NPT-pos-1_04770 FINAL SINGLE POINT ENERGY -248.229909628225 Magnitude (Debye) : 4.16327 C -2.520124 -1.710553 -0.972757 H -1.865166 -1.044433 -0.351133 H -1.943056 -2.183234 -1.746580 H -2.941329 -2.471336 -0.354216 C -3.693153 -0.884892 -1.492276 O -3.498515 0.250939 -1.918193 N -4.838288 -1.528825 -1.533976 H -5.054671 -2.470927 -1.301330 C -5.884798 -0.852690 -2.208093 H -6.832843 -1.405702 -2.104596 H -5.920025 0.158144 -1.786736 H -5.587047 -0.716848 -3.244187 NMA-30water-NPT-pos-1_04771 FINAL SINGLE POINT ENERGY -248.228663558263 Magnitude (Debye) : 4.13561 C -2.520014 -1.711328 -0.967819 H -1.863522 -1.024569 -0.374973 H -1.978603 -2.210411 -1.737880 H -2.958393 -2.467970 -0.358246 C -3.694477 -0.880440 -1.493069 O -3.495604 0.247450 -1.915621 N -4.835698 -1.531545 -1.539197 H -5.049368 -2.489723 -1.289693 C -5.883405 -0.848663 -2.209536 H -6.827880 -1.415121 -2.119277 H -5.908464 0.161231 -1.775175 H -5.583418 -0.692944 -3.244483 NMA-30water-NPT-pos-1_04772 FINAL SINGLE POINT ENERGY -248.228071461322 Magnitude (Debye) : 4.10969 C -2.520296 -1.710997 -0.962213 H -1.865458 -1.012478 -0.403774 H -2.010400 -2.237704 -1.736171 H -2.975280 -2.469589 -0.355363 C -3.694184 -0.877675 -1.493569 O -3.492875 0.244947 -1.913378 N -4.833429 -1.534564 -1.544348 H -5.038205 -2.507049 -1.277003 C -5.882809 -0.843972 -2.211106 H -6.817234 -1.418974 -2.134571 H -5.903107 0.162649 -1.763342 H -5.582202 -0.671066 -3.247220 NMA-30water-NPT-pos-1_04773 FINAL SINGLE POINT ENERGY -248.228399718445 Magnitude (Debye) : 4.08475 C -2.521279 -1.709819 -0.956123 H -1.869020 -1.007791 -0.435267 H -2.037771 -2.264605 -1.741472 H -2.990508 -2.473718 -0.345549 C -3.692317 -0.876925 -1.493648 O -3.490296 0.243626 -1.911544 N -4.831530 -1.538184 -1.549368 H -5.020887 -2.516880 -1.265295 C -5.882803 -0.838612 -2.212813 H -6.802407 -1.417511 -2.149997 H -5.904359 0.161680 -1.751433 H -5.583349 -0.651567 -3.251228 NMA-30water-NPT-pos-1_04774 FINAL SINGLE POINT ENERGY -248.229179129667 Magnitude (Debye) : 4.06324 C -2.523274 -1.708411 -0.949910 H -1.871000 -1.008478 -0.466341 H -2.061676 -2.289239 -1.751310 H -3.001981 -2.476947 -0.330111 C -3.689009 -0.878339 -1.493261 O -3.487857 0.243554 -1.910157 N -4.829974 -1.542452 -1.554256 H -4.998195 -2.516528 -1.255866 C -5.883092 -0.832568 -2.214703 H -6.786581 -1.412268 -2.165009 H -5.912247 0.158228 -1.739534 H -5.586705 -0.634645 -3.255149 NMA-30water-NPT-pos-1_04775 FINAL SINGLE POINT ENERGY -248.230145116779 Magnitude (Debye) : 4.04899 C -2.526553 -1.707526 -0.944016 H -1.867635 -1.011514 -0.493788 H -2.083729 -2.309142 -1.762000 H -3.007718 -2.476127 -0.310789 C -3.684469 -0.881846 -1.492444 O -3.485573 0.244656 -1.909209 N -4.828670 -1.547150 -1.559083 H -4.971859 -2.507001 -1.249004 C -5.883360 -0.825849 -2.216818 H -6.773835 -1.405649 -2.179099 H -5.926429 0.152825 -1.727564 H -5.591936 -0.620282 -3.257861 NMA-30water-NPT-pos-1_04776 FINAL SINGLE POINT ENERGY -248.231511573685 Magnitude (Debye) : 4.04627 C -2.531259 -1.707777 -0.938810 H -1.855989 -1.014330 -0.515377 H -2.105308 -2.322284 -1.770122 H -3.006451 -2.469223 -0.289046 C -3.678959 -0.887163 -1.491316 O -3.483478 0.246726 -1.908646 N -4.827479 -1.551820 -1.563993 H -4.944247 -2.492765 -1.243878 C -5.883370 -0.818537 -2.219167 H -6.767761 -1.400063 -2.191902 H -5.946244 0.146463 -1.715295 H -5.598502 -0.608199 -3.258786 NMA-30water-NPT-pos-1_04777 FINAL SINGLE POINT ENERGY -248.233299844467 Magnitude (Debye) : 4.05950 C -2.537281 -1.709407 -0.934466 H -1.835527 -1.016389 -0.530735 H -2.127108 -2.327755 -1.773447 H -2.997926 -2.455693 -0.265658 C -3.672767 -0.893823 -1.490051 O -3.481608 0.249457 -1.908375 N -4.826240 -1.555855 -1.569179 H -4.917907 -2.480575 -1.238744 C -5.883066 -0.810833 -2.221690 H -6.769873 -1.396870 -2.203226 H -5.970762 0.140275 -1.702454 H -5.605682 -0.597862 -3.258024 NMA-30water-NPT-pos-1_04778 FINAL SINGLE POINT ENERGY -248.234988746421 Magnitude (Debye) : 4.09113 C -2.544203 -1.712235 -0.930940 H -1.808631 -1.019525 -0.541294 H -2.149047 -2.326043 -1.771319 H -2.982925 -2.436481 -0.240547 C -3.666181 -0.901230 -1.488847 O -3.479982 0.252494 -1.908271 N -4.824798 -1.558705 -1.574807 H -4.895022 -2.476587 -1.231823 C -5.882605 -0.803057 -2.224252 H -6.778826 -1.395808 -2.213025 H -5.998824 0.135114 -1.688900 H -5.612653 -0.588538 -3.256284 NMA-30water-NPT-pos-1_04779 FINAL SINGLE POINT ENERGY -248.235610105477 Magnitude (Debye) : 4.13820 C -2.551402 -1.715773 -0.928039 H -1.779549 -1.026681 -0.549365 H -2.170333 -2.319056 -1.764706 H -2.963079 -2.413708 -0.212861 C -3.659480 -0.908730 -1.487898 O -3.478587 0.255471 -1.908198 N -4.823026 -1.560145 -1.580921 H -4.877042 -2.482622 -1.222690 C -5.882282 -0.795572 -2.226649 H -6.791080 -1.395354 -2.221331 H -6.029057 0.131222 -1.674822 H -5.618603 -0.579389 -3.254605 NMA-30water-NPT-pos-1_04780 FINAL SINGLE POINT ENERGY -248.234567355527 Magnitude (Debye) : 4.19080 C -2.558225 -1.719439 -0.925482 H -1.752696 -1.040272 -0.557151 H -2.189643 -2.309942 -1.755997 H -2.940441 -2.390006 -0.181413 C -3.652928 -0.915682 -1.487371 O -3.477385 0.258056 -1.908020 N -4.820833 -1.560366 -1.587401 H -4.864772 -2.494953 -1.212915 C -5.882417 -0.788681 -2.228648 H -6.802457 -1.393691 -2.228224 H -6.059896 0.128155 -1.660809 H -5.622874 -0.569610 -3.253918 NMA-30water-NPT-pos-1_04781 FINAL SINGLE POINT ENERGY -248.232500268747 Magnitude (Debye) : 4.23629 C -2.564140 -1.722754 -0.922935 H -1.731372 -1.061215 -0.566202 H -2.205478 -2.302584 -1.748382 H -2.916915 -2.367593 -0.145534 C -3.646786 -0.921515 -1.487399 O -3.476323 0.259969 -1.907623 N -4.818164 -1.559779 -1.594039 H -4.858652 -2.507001 -1.205198 C -5.883251 -0.782572 -2.230049 H -6.809548 -1.389556 -2.233846 H -6.089659 0.125039 -1.647750 H -5.625095 -0.558557 -3.254595 NMA-30water-NPT-pos-1_04782 FINAL SINGLE POINT ENERGY -248.230849355640 Magnitude (Debye) : 4.26414 C -2.568807 -1.725494 -0.920054 H -1.717111 -1.088692 -0.577262 H -2.216744 -2.300670 -1.744658 H -2.893828 -2.347496 -0.106018 C -3.641298 -0.925775 -1.488073 O -3.475353 0.261006 -1.906923 N -4.815017 -1.558770 -1.600646 H -4.858874 -2.512901 -1.201979 C -5.884906 -0.777307 -2.230733 H -6.810530 -1.382710 -2.238417 H -6.116693 0.120994 -1.636560 H -5.625244 -0.545844 -3.256196 NMA-30water-NPT-pos-1_04783 FINAL SINGLE POINT ENERGY -248.230363417554 Magnitude (Debye) : 4.26840 C -2.572077 -1.727770 -0.916578 H -1.709425 -1.120295 -0.590310 H -2.223390 -2.306568 -1.745781 H -2.871907 -2.329465 -0.065450 C -3.636677 -0.928159 -1.489441 O -3.474437 0.261036 -1.905875 N -4.811451 -1.557555 -1.607123 H -4.865369 -2.509486 -1.204582 C -5.887349 -0.772845 -2.230693 H -6.805454 -1.374061 -2.242247 H -6.139553 0.115545 -1.627889 H -5.623632 -0.531371 -3.257552 NMA-30water-NPT-pos-1_04784 FINAL SINGLE POINT ENERGY -248.230524239535 Magnitude (Debye) : 4.24819 C -2.573956 -1.729984 -0.912439 H -1.705861 -1.152397 -0.604684 H -2.226664 -2.320669 -1.750137 H -2.851615 -2.312575 -0.027537 C -3.633075 -0.928528 -1.491504 O -3.473552 0.260016 -1.904471 N -4.807588 -1.556141 -1.613482 H -4.877825 -2.496845 -1.212921 C -5.890405 -0.769077 -2.230010 H -6.796166 -1.365563 -2.245718 H -6.157178 0.108855 -1.621894 H -5.620801 -0.515270 -3.257167 NMA-30water-NPT-pos-1_04785 FINAL SINGLE POINT ENERGY -248.230538021685 Magnitude (Debye) : 4.20775 C -2.574571 -1.732677 -0.907789 H -1.702503 -1.180793 -0.619342 H -2.228737 -2.341658 -1.754196 H -2.833483 -2.295981 0.004100 C -3.630571 -0.926922 -1.494208 O -3.472686 0.257985 -1.902739 N -4.803597 -1.554329 -1.619843 H -4.895780 -2.478232 -1.225490 C -5.893782 -0.765858 -2.228826 H -6.785819 -1.359846 -2.249254 H -6.169013 0.101751 -1.618152 H -5.617399 -0.497820 -3.253739 NMA-30water-NPT-pos-1_04786 FINAL SINGLE POINT ENERGY -248.230591815198 Magnitude (Debye) : 4.15582 C -2.574114 -1.736328 -0.902920 H -1.695230 -1.201713 -0.633328 H -2.231953 -2.367376 -1.753985 H -2.818219 -2.279360 0.026972 C -3.629148 -0.923556 -1.497438 O -3.471832 0.255073 -1.900738 N -4.799659 -1.551772 -1.626401 H -4.918746 -2.459286 -1.239671 C -5.897146 -0.763055 -2.227290 H -6.777821 -1.359497 -2.253270 H -6.175056 0.095536 -1.615717 H -5.614055 -0.479356 -3.246595 NMA-30water-NPT-pos-1_04787 FINAL SINGLE POINT ENERGY -248.231650047114 Magnitude (Debye) : 4.10347 C -2.572714 -1.741175 -0.898154 H -1.681621 -1.213025 -0.646302 H -2.238183 -2.395635 -1.746362 H -2.806643 -2.263017 0.040324 C -3.628699 -0.918808 -1.501011 O -3.470965 0.251495 -1.898548 N -4.795939 -1.548118 -1.633356 H -4.946212 -2.445945 -1.252624 C -5.900223 -0.760602 -2.225519 H -6.774377 -1.366051 -2.258082 H -6.175795 0.091627 -1.613329 H -5.611272 -0.460188 -3.235918 NMA-30water-NPT-pos-1_04788 FINAL SINGLE POINT ENERGY -248.233755580470 Magnitude (Debye) : 4.05970 C -2.570337 -1.747125 -0.893780 H -1.662355 -1.214973 -0.658782 H -2.248478 -2.424724 -1.729682 H -2.799558 -2.247792 0.045301 C -3.629033 -0.913190 -1.504684 O -3.470032 0.247550 -1.896268 N -4.792589 -1.543240 -1.640807 H -4.977270 -2.441191 -1.262691 C -5.902892 -0.758524 -2.223568 H -6.775366 -1.379159 -2.263798 H -6.172060 0.091079 -1.609744 H -5.609374 -0.440554 -3.222740 NMA-30water-NPT-pos-1_04789 FINAL SINGLE POINT ENERGY -248.235416427754 Magnitude (Debye) : 4.02785 C -2.566806 -1.753791 -0.890028 H -1.640912 -1.209887 -0.671820 H -2.262980 -2.453695 -1.704030 H -2.797650 -2.234827 0.044751 C -3.629906 -0.907313 -1.508171 O -3.468954 0.243607 -1.894004 N -4.789786 -1.537381 -1.648686 H -5.010076 -2.443074 -1.270258 C -5.905201 -0.756915 -2.221421 H -6.778445 -1.396573 -2.270266 H -6.164827 0.094139 -1.604100 H -5.608509 -0.420605 -3.208696 NMA-30water-NPT-pos-1_04790 FINAL SINGLE POINT ENERGY -248.235539516165 Magnitude (Debye) : 4.00631 C -2.561945 -1.760613 -0.887072 H -1.621850 -1.201130 -0.686417 H -2.280990 -2.482538 -1.671191 H -2.801389 -2.225209 0.042535 C -3.631062 -0.901841 -1.511184 O -3.467637 0.240075 -1.891866 N -4.787742 -1.531051 -1.656810 H -5.041827 -2.446202 -1.277136 C -5.907299 -0.755848 -2.219016 H -6.780293 -1.414975 -2.277110 H -6.155063 0.100046 -1.596153 H -5.608735 -0.400457 -3.195590 NMA-30water-NPT-pos-1_04791 FINAL SINGLE POINT ENERGY -248.234720136623 Magnitude (Debye) : 3.99212 C -2.555719 -1.767005 -0.884976 H -1.609071 -1.192048 -0.703113 H -2.301192 -2.512218 -1.634360 H -2.810866 -2.219429 0.042299 C -3.632264 -0.897416 -1.513465 O -3.465992 0.237356 -1.889965 N -4.786670 -1.524793 -1.664985 H -5.069458 -2.445043 -1.285211 C -5.909343 -0.755302 -2.216291 H -6.778067 -1.431091 -2.283836 H -6.143671 0.107178 -1.586284 H -5.610149 -0.380293 -3.184854 NMA-30water-NPT-pos-1_04792 FINAL SINGLE POINT ENERGY -248.234215917505 Magnitude (Debye) : 3.98395 C -2.548308 -1.772503 -0.883646 H -1.604798 -1.185268 -0.721883 H -2.322011 -2.544334 -1.597413 H -2.825550 -2.216878 0.046057 C -3.633324 -0.894585 -1.514832 O -3.463955 0.235787 -1.888392 N -4.786727 -1.519011 -1.673071 H -5.090464 -2.436267 -1.295524 C -5.911427 -0.755124 -2.213231 H -6.770356 -1.442543 -2.289960 H -6.131519 0.113505 -1.575274 H -5.612993 -0.360494 -3.177126 NMA-30water-NPT-pos-1_04793 FINAL SINGLE POINT ENERGY -248.234533821622 Magnitude (Debye) : 3.98327 C -2.540111 -1.776879 -0.882867 H -1.609151 -1.182301 -0.742206 H -2.342102 -2.580199 -1.563727 H -2.844113 -2.215744 0.053463 C -3.634103 -0.893721 -1.515203 O -3.461495 0.235582 -1.887203 N -4.787971 -1.513902 -1.681016 H -5.103467 -2.419632 -1.307937 C -5.913547 -0.755038 -2.209901 H -6.757572 -1.448319 -2.295116 H -6.119503 0.117136 -1.563978 H -5.617667 -0.341684 -3.172134 NMA-30water-NPT-pos-1_04794 FINAL SINGLE POINT ENERGY -248.234870212465 Magnitude (Debye) : 3.99433 C -2.531716 -1.780237 -0.882424 H -1.620044 -1.183305 -0.763200 H -2.360713 -2.619584 -1.535024 H -2.864523 -2.213502 0.062323 C -3.634505 -0.894971 -1.514611 O -3.458622 0.236794 -1.886411 N -4.790334 -1.509439 -1.688849 H -5.108498 -2.398086 -1.321117 C -5.915600 -0.754684 -2.206435 H -6.741897 -1.448928 -2.299121 H -6.108562 0.116777 -1.553032 H -5.624631 -0.324639 -3.168946 NMA-30water-NPT-pos-1_04795 FINAL SINGLE POINT ENERGY -248.234121237797 Magnitude (Debye) : 4.02262 C -2.523839 -1.782996 -0.882217 H -1.633366 -1.187036 -0.783800 H -2.377688 -2.660061 -1.511071 H -2.884418 -2.207684 0.069876 C -3.634465 -0.898237 -1.513195 O -3.455378 0.239306 -1.885974 N -4.793607 -1.505399 -1.696675 H -5.106997 -2.377290 -1.332725 C -5.917407 -0.753674 -2.203003 H -6.726861 -1.446207 -2.302002 H -6.099653 0.112008 -1.542654 H -5.634240 -0.310089 -3.166422 NMA-30water-NPT-pos-1_04796 FINAL SINGLE POINT ENERGY -248.232486223878 Magnitude (Debye) : 4.07182 C -2.517237 -1.785756 -0.882277 H -1.643767 -1.191200 -0.802988 H -2.393142 -2.697626 -1.490444 H -2.901577 -2.196508 0.074003 C -3.633927 -0.903204 -1.511180 O -3.451822 0.242857 -1.885802 N -4.797466 -1.501462 -1.704618 H -5.101255 -2.363994 -1.340060 C -5.918772 -0.751673 -2.199770 H -6.716409 -1.442668 -2.303924 H -6.093674 0.103363 -1.532559 H -5.646590 -0.298503 -3.163656 NMA-30water-NPT-pos-1_04797 FINAL SINGLE POINT ENERGY -248.231572110450 Magnitude (Debye) : 4.13975 C -2.512546 -1.789060 -0.882704 H -1.646387 -1.193513 -0.820054 H -2.407150 -2.728129 -1.471627 H -2.914292 -2.179190 0.073940 C -3.632844 -0.909396 -1.508842 O -3.448007 0.247088 -1.885768 N -4.801557 -1.497433 -1.712731 H -5.093188 -2.362823 -1.341355 C -5.919580 -0.748498 -2.196868 H -6.713531 -1.440370 -2.305031 H -6.091382 0.092198 -1.522004 H -5.661434 -0.289929 -3.160271 NMA-30water-NPT-pos-1_04798 FINAL SINGLE POINT ENERGY -248.231940944861 Magnitude (Debye) : 4.21676 C -2.510081 -1.793156 -0.883619 H -1.639107 -1.193204 -0.834759 H -2.419622 -2.748580 -1.453741 H -2.921614 -2.155976 0.070540 C -3.631175 -0.916249 -1.506479 O -3.443973 0.251601 -1.885723 N -4.805588 -1.493453 -1.720904 H -5.083254 -2.373221 -1.337074 C -5.919882 -0.744196 -2.194379 H -6.719000 -1.439809 -2.305248 H -6.093309 0.080348 -1.509999 H -5.678193 -0.283942 -3.156507 NMA-30water-NPT-pos-1_04799 FINAL SINGLE POINT ENERGY -248.232312163796 Magnitude (Debye) : 4.28965 C -2.509733 -1.797890 -0.885139 H -1.623673 -1.191805 -0.847281 H -2.430331 -2.757921 -1.436799 H -2.923443 -2.128000 0.066176 C -3.628904 -0.923179 -1.504388 O -3.439746 0.256002 -1.885514 N -4.809332 -1.489977 -1.728871 H -5.070686 -2.389724 -1.329858 C -5.919930 -0.739022 -2.192320 H -6.731104 -1.439638 -2.304222 H -6.099671 0.069584 -1.495686 H -5.696057 -0.279710 -3.153114 NMA-30water-NPT-pos-1_04800 FINAL SINGLE POINT ENERGY -248.231742772639 Magnitude (Debye) : 4.34739 C -2.511078 -1.802776 -0.887366 H -1.604614 -1.192388 -0.858004 H -2.439000 -2.757346 -1.421685 H -2.920426 -2.096976 0.064250 C -3.626057 -0.929634 -1.502851 O -3.435347 0.259939 -1.885002 N -4.812581 -1.487535 -1.736321 H -5.054700 -2.405289 -1.323124 C -5.920106 -0.733323 -2.190637 H -6.746567 -1.437457 -2.301466 H -6.110277 0.061040 -1.478804 H -5.714139 -0.276165 -3.151058 NMA-30water-NPT-pos-1_04801 FINAL SINGLE POINT ENERGY -248.230836264117 Magnitude (Debye) : 4.38366 C -2.513591 -1.807168 -0.890337 H -1.587022 -1.198019 -0.867368 H -2.445413 -2.750240 -1.409990 H -2.913558 -2.064742 0.068136 C -3.622719 -0.935130 -1.502125 O -3.430800 0.263115 -1.884074 N -4.815124 -1.486507 -1.743005 H -5.035347 -2.414389 -1.319684 C -5.920815 -0.727397 -2.189197 H -6.761927 -1.430989 -2.296580 H -6.124460 0.054881 -1.460005 H -5.731637 -0.272252 -3.151083 NMA-30water-NPT-pos-1_04802 FINAL SINGLE POINT ENERGY -248.230752763972 Magnitude (Debye) : 4.39532 C -2.516841 -1.810445 -0.893945 H -1.574811 -1.210605 -0.875807 H -2.449513 -2.741546 -1.403631 H -2.903595 -2.032820 0.079716 C -3.619024 -0.939277 -1.502427 O -3.426144 0.265302 -1.882654 N -4.816760 -1.487028 -1.748796 H -5.013651 -2.414470 -1.321036 C -5.922392 -0.721417 -2.187831 H -6.774605 -1.418943 -2.289426 H -6.141099 0.050423 -1.440800 H -5.747946 -0.267182 -3.153305 NMA-30water-NPT-pos-1_04803 FINAL SINGLE POINT ENERGY -248.231934059759 Magnitude (Debye) : 4.38152 C -2.520595 -1.812174 -0.897917 H -1.569891 -1.230443 -0.883763 H -2.451526 -2.736299 -1.404126 H -2.890642 -2.002241 0.098243 C -3.615142 -0.941793 -1.503923 O -3.421427 0.266349 -1.880700 N -4.817329 -1.488958 -1.753714 H -4.991400 -2.406349 -1.327114 C -5.925046 -0.715425 -2.186379 H -6.783445 -1.401394 -2.280197 H -6.158747 0.046601 -1.423125 H -5.762699 -0.260592 -3.157008 NMA-30water-NPT-pos-1_04804 FINAL SINGLE POINT ENERGY -248.233579537168 Magnitude (Debye) : 4.34384 C -2.524810 -1.812256 -0.901897 H -1.571909 -1.256218 -0.891696 H -2.452076 -2.737542 -1.411636 H -2.874282 -1.973737 0.120423 C -3.611257 -0.942519 -1.506711 O -3.416700 0.266188 -1.878214 N -4.816724 -1.491892 -1.757917 H -4.970816 -2.394103 -1.336292 C -5.928814 -0.709369 -2.184720 H -6.788852 -1.379804 -2.269401 H -6.175824 0.042530 -1.408771 H -5.775718 -0.252536 -3.160791 NMA-30water-NPT-pos-1_04805 FINAL SINGLE POINT ENERGY -248.234600605726 Magnitude (Debye) : 4.28724 C -2.529580 -1.810977 -0.905599 H -1.578319 -1.285251 -0.900097 H -2.452225 -2.744960 -1.424421 H -2.854125 -1.948023 0.141719 C -3.607538 -0.941432 -1.510811 O -3.412002 0.264841 -1.875227 N -4.814895 -1.495222 -1.761672 H -4.954137 -2.384185 -1.345749 C -5.933552 -0.703155 -2.182786 H -6.792603 -1.356764 -2.257781 H -6.190825 0.037893 -1.398880 H -5.786932 -0.243348 -3.162988 NMA-30water-NPT-pos-1_04806 FINAL SINGLE POINT ENERGY -248.234925925593 Magnitude (Debye) : 4.21945 C -2.535054 -1.808904 -0.908891 H -1.584900 -1.314016 -0.909503 H -2.453335 -2.755402 -1.439278 H -2.830298 -1.925910 0.157934 C -3.604123 -0.938652 -1.516153 O -3.407350 0.262428 -1.871803 N -4.811857 -1.498316 -1.765262 H -4.943086 -2.382957 -1.352584 C -5.938964 -0.696711 -2.180543 H -6.797272 -1.335439 -2.246190 H -6.202498 0.033121 -1.393651 H -5.796308 -0.233447 -3.162167 NMA-30water-NPT-pos-1_04807 FINAL SINGLE POINT ENERGY -248.235386070441 Magnitude (Debye) : 4.14825 C -2.541334 -1.806661 -0.911790 H -1.587068 -1.339041 -0.920501 H -2.456800 -2.764751 -1.452666 H -2.803624 -1.908229 0.166326 C -3.601116 -0.934451 -1.522584 O -3.402735 0.259166 -1.868031 N -4.807719 -1.500793 -1.768862 H -4.938321 -2.392972 -1.355533 C -5.944691 -0.690052 -2.177984 H -6.805222 -1.318687 -2.235424 H -6.209989 0.029338 -1.392277 H -5.803817 -0.223180 -3.157540 NMA-30water-NPT-pos-1_04808 FINAL SINGLE POINT ENERGY -248.236167642596 Magnitude (Debye) : 4.07886 C -2.548344 -1.804708 -0.914424 H -1.581935 -1.358020 -0.933698 H -2.463766 -2.769660 -1.461716 H -2.775518 -1.895689 0.166127 C -3.598588 -0.929231 -1.529873 O -3.398133 0.255367 -1.864020 N -4.802689 -1.502671 -1.772467 H -4.939268 -2.411031 -1.355847 C -5.950421 -0.683338 -2.175113 H -6.817413 -1.308097 -2.226078 H -6.212914 0.028118 -1.393105 H -5.809433 -0.212718 -3.149185 NMA-30water-NPT-pos-1_04809 FINAL SINGLE POINT ENERGY -248.236641108550 Magnitude (Debye) : 4.01525 C -2.555732 -1.803230 -0.916998 H -1.569964 -1.370496 -0.949609 H -2.474951 -2.768476 -1.464769 H -2.747745 -1.888747 0.158637 C -3.596584 -0.923507 -1.537734 O -3.393503 0.251417 -1.859900 N -4.797058 -1.504235 -1.775967 H -4.944489 -2.430282 -1.356303 C -5.955976 -0.676879 -2.171924 H -6.832762 -1.303460 -2.218457 H -6.211319 0.031055 -1.394063 H -5.813145 -0.202036 -3.138046 NMA-30water-NPT-pos-1_04810 FINAL SINGLE POINT ENERGY -248.236391148764 Magnitude (Debye) : 3.96120 C -2.562923 -1.802147 -0.919780 H -1.554782 -1.377589 -0.968504 H -2.490583 -2.761543 -1.461561 H -2.722129 -1.887535 0.146954 C -3.595129 -0.917852 -1.545846 O -3.388808 0.247753 -1.855808 N -4.791165 -1.505787 -1.779266 H -4.952247 -2.443938 -1.359522 C -5.961317 -0.671054 -2.168386 H -6.848539 -1.303035 -2.212582 H -6.205526 0.039206 -1.393289 H -5.814988 -0.190965 -3.125688 NMA-30water-NPT-pos-1_04811 FINAL SINGLE POINT ENERGY -248.235653777542 Magnitude (Debye) : 3.92018 C -2.569306 -1.801201 -0.923046 H -1.541371 -1.381114 -0.990309 H -2.510428 -2.751186 -1.453201 H -2.700265 -1.891828 0.135229 C -3.594235 -0.912849 -1.553884 O -3.384021 0.244816 -1.851889 N -4.785373 -1.507484 -1.782357 H -4.960948 -2.447695 -1.366963 C -5.966481 -0.666191 -2.164424 H -6.861529 -1.304374 -2.208240 H -6.195928 0.052573 -1.389774 H -5.815077 -0.179340 -3.113831 NMA-30water-NPT-pos-1_04812 FINAL SINGLE POINT ENERGY -248.235081258667 Magnitude (Debye) : 3.89463 C -2.574403 -1.800045 -0.926994 H -1.534144 -1.382814 -1.014636 H -2.533912 -2.741349 -1.441946 H -2.683257 -1.901020 0.127323 C -3.593902 -0.909021 -1.561540 O -3.379138 0.243012 -1.848281 N -4.780039 -1.509282 -1.785336 H -4.969428 -2.440620 -1.378614 C -5.971502 -0.662460 -2.159941 H -6.869183 -1.305200 -2.205054 H -6.182872 0.069897 -1.383704 H -5.813669 -0.167207 -3.103780 NMA-30water-NPT-pos-1_04813 FINAL SINGLE POINT ENERGY -248.234974444626 Magnitude (Debye) : 3.88660 C -2.577951 -1.798358 -0.931645 H -1.535811 -1.383972 -1.040879 H -2.560309 -2.736622 -1.430573 H -2.671592 -1.914102 0.125228 C -3.594112 -0.906761 -1.568548 O -3.374178 0.242650 -1.845106 N -4.775474 -1.510925 -1.788402 H -4.977157 -2.425307 -1.393016 C -5.976336 -0.659821 -2.154853 H -6.870345 -1.304020 -2.202552 H -6.166685 0.088898 -1.376278 H -5.811193 -0.155000 -3.095983 NMA-30water-NPT-pos-1_04814 FINAL SINGLE POINT ENERGY -248.235124514339 Magnitude (Debye) : 3.89926 C -2.579917 -1.795994 -0.936845 H -1.546911 -1.385278 -1.068358 H -2.588912 -2.740457 -1.421340 H -2.665175 -1.929671 0.128186 C -3.594818 -0.906272 -1.574701 O -3.369184 0.243908 -1.842447 N -4.771904 -1.511967 -1.791822 H -4.984359 -2.407469 -1.407482 C -5.980806 -0.658050 -2.149127 H -6.865511 -1.300441 -2.200230 H -6.147797 0.106873 -1.369130 H -5.808240 -0.143568 -3.089956 NMA-30water-NPT-pos-1_04815 FINAL SINGLE POINT ENERGY -248.235123469518 Magnitude (Debye) : 3.93709 C -2.580480 -1.793118 -0.942364 H -1.565695 -1.386786 -1.096472 H -2.619021 -2.753319 -1.414994 H -2.663485 -1.946017 0.133186 C -3.595937 -0.907529 -1.579860 O -3.364214 0.246799 -1.840342 N -4.769460 -1.511884 -1.795876 H -4.991821 -2.394301 -1.418814 C -5.984594 -0.656800 -2.142801 H -6.856749 -1.295219 -2.197616 H -6.126839 0.121376 -1.363677 H -5.805479 -0.134002 -3.084609 NMA-30water-NPT-pos-1_04816 FINAL SINGLE POINT ENERGY -248.234732182620 Magnitude (Debye) : 4.00233 C -2.580022 -1.790231 -0.948010 H -1.588264 -1.387925 -1.124858 H -2.649743 -2.772225 -1.410652 H -2.665734 -1.961321 0.136414 C -3.597350 -0.910288 -1.583960 O -3.359341 0.251179 -1.838782 N -4.768218 -1.510315 -1.800747 H -5.000147 -2.391080 -1.424720 C -5.987280 -0.655690 -2.135964 H -6.847243 -1.289996 -2.194312 H -6.104667 0.130744 -1.360641 H -5.803540 -0.127340 -3.078789 NMA-30water-NPT-pos-1_04817 FINAL SINGLE POINT ENERGY -248.233781603041 Magnitude (Debye) : 4.09009 C -2.579080 -1.788015 -0.953667 H -1.609248 -1.387682 -1.153468 H -2.679837 -2.792188 -1.406644 H -2.670978 -1.973887 0.134698 C -3.598916 -0.914116 -1.587003 O -3.354647 0.256771 -1.837717 N -4.768263 -1.507298 -1.806426 H -5.008819 -2.397790 -1.425185 C -5.988445 -0.654408 -2.128740 H -6.840364 -1.286653 -2.189990 H -6.082299 0.134413 -1.359803 H -5.802900 -0.124275 -3.071779 NMA-30water-NPT-pos-1_04818 FINAL SINGLE POINT ENERGY -248.232403140589 Magnitude (Debye) : 4.18782 C -2.578208 -1.787109 -0.959300 H -1.623389 -1.385111 -1.182435 H -2.707798 -2.808288 -1.401524 H -2.678211 -1.982332 0.126424 C -3.600489 -0.918454 -1.589048 O -3.350220 0.263206 -1.837065 N -4.769696 -1.503264 -1.812717 H -5.016117 -2.409277 -1.422386 C -5.987794 -0.652813 -2.121276 H -6.838389 -1.286375 -2.184326 H -6.060817 0.133006 -1.359977 H -5.803823 -0.124957 -3.063599 NMA-30water-NPT-pos-1_04819 FINAL SINGLE POINT ENERGY -248.231234745848 Magnitude (Debye) : 4.28040 C -2.577775 -1.787912 -0.964977 H -1.627777 -1.380122 -1.211631 H -2.732122 -2.817149 -1.394653 H -2.686444 -1.985717 0.111925 C -3.601941 -0.922679 -1.590203 O -3.346150 0.270068 -1.836728 N -4.772576 -1.498787 -1.819353 H -5.020047 -2.418707 -1.419254 C -5.985276 -0.650992 -2.113730 H -6.841517 -1.288893 -2.176933 H -6.041254 0.128191 -1.359207 H -5.806362 -0.128943 -3.055048 NMA-30water-NPT-pos-1_04820 FINAL SINGLE POINT ENERGY -248.230634935874 Magnitude (Debye) : 4.35549 C -2.577833 -1.790492 -0.970901 H -1.623232 -1.374006 -1.240205 H -2.751573 -2.817586 -1.386332 H -2.694804 -1.983610 0.093494 C -3.603189 -0.926181 -1.590618 O -3.342530 0.276942 -1.836603 N -4.776850 -1.494350 -1.826089 H -5.019279 -2.420807 -1.418133 C -5.981097 -0.649217 -2.106263 H -6.847881 -1.292495 -2.167373 H -6.024484 0.122237 -1.355240 H -5.810424 -0.135287 -3.047490 NMA-30water-NPT-pos-1_04821 FINAL SINGLE POINT ENERGY -248.230503521001 Magnitude (Debye) : 4.40521 C -2.578162 -1.794593 -0.977393 H -1.613601 -1.369110 -1.266575 H -2.765409 -2.810763 -1.377709 H -2.702593 -1.976068 0.074960 C -3.604210 -0.928415 -1.590478 O -3.339455 0.283444 -1.836599 N -4.782332 -1.490236 -1.832759 H -5.013575 -2.413359 -1.420159 C -5.975649 -0.647805 -2.099004 H -6.854547 -1.294790 -2.155255 H -6.011134 0.117276 -1.346276 H -5.815868 -0.142778 -3.042391 NMA-30water-NPT-pos-1_04822 FINAL SINGLE POINT ENERGY -248.230633787727 Magnitude (Debye) : 4.42663 C -2.578431 -1.799732 -0.984775 H -1.603659 -1.367932 -1.288921 H -2.773530 -2.800043 -1.370576 H -2.709285 -1.963480 0.060646 C -3.605038 -0.928956 -1.589984 O -3.337010 0.289254 -1.836639 N -4.788699 -1.486497 -1.839286 H -5.003808 -2.397552 -1.425075 C -5.969394 -0.646954 -2.092018 H -6.858754 -1.293663 -2.140358 H -6.001522 0.114512 -1.331754 H -5.822610 -0.150244 -3.040733 NMA-30water-NPT-pos-1_04823 FINAL SINGLE POINT ENERGY -248.230997751060 Magnitude (Debye) : 4.42145 C -2.578349 -1.805316 -0.993223 H -1.597260 -1.372297 -1.305771 H -2.776488 -2.790399 -1.367006 H -2.714413 -1.946349 0.053698 C -3.605747 -0.927523 -1.589344 O -3.335263 0.294132 -1.836663 N -4.795501 -1.482952 -1.845676 H -4.991765 -2.377772 -1.431259 C -5.962758 -0.646636 -2.085304 H -6.858767 -1.287930 -2.122704 H -5.995637 0.113813 -1.312750 H -5.830660 -0.156846 -3.042526 NMA-30water-NPT-pos-1_04824 FINAL SINGLE POINT ENERGY -248.231740944357 Magnitude (Debye) : 4.39497 C -2.577760 -1.810791 -1.002648 H -1.596376 -1.382951 -1.316374 H -2.775298 -2.787053 -1.368762 H -2.717414 -1.925166 0.054500 C -3.606432 -0.924001 -1.588753 O -3.334253 0.297931 -1.836624 N -4.802201 -1.479259 -1.851997 H -4.979690 -2.360541 -1.436091 C -5.956087 -0.646596 -2.078812 H -6.854276 -1.277614 -2.102556 H -5.993142 0.113987 -1.291673 H -5.840095 -0.162193 -3.046677 NMA-30water-NPT-pos-1_04825 FINAL SINGLE POINT ENERGY -248.233148659376 Magnitude (Debye) : 4.35356 C -2.576713 -1.815803 -1.012725 H -1.600786 -1.399464 -1.320873 H -2.771005 -2.793362 -1.376521 H -2.717611 -1.900544 0.060354 C -3.607187 -0.918445 -1.588378 O -3.333987 0.300602 -1.836484 N -4.808249 -1.475100 -1.858303 H -4.969546 -2.351882 -1.437062 C -5.949628 -0.646420 -2.072494 H -6.846437 -1.263912 -2.080370 H -5.993422 0.113513 -1.271450 H -5.850967 -0.166266 -3.051300 NMA-30water-NPT-pos-1_04826 FINAL SINGLE POINT ENERGY -248.234671870163 Magnitude (Debye) : 4.30098 C -2.575466 -1.820321 -1.023032 H -1.608106 -1.420319 -1.320327 H -2.764291 -2.809060 -1.389358 H -2.714378 -1.873472 0.066718 C -3.608087 -0.911078 -1.588351 O -3.334442 0.302191 -1.836215 N -4.813163 -1.470426 -1.864529 H -4.962297 -2.353791 -1.433397 C -5.943553 -0.645650 -2.066318 H -6.837586 -1.248921 -2.056714 H -5.995650 0.111272 -1.254658 H -5.863224 -0.169211 -3.054321 NMA-30water-NPT-pos-1_04827 FINAL SINGLE POINT ENERGY -248.235234182163 Magnitude (Debye) : 4.23726 C -2.574439 -1.824600 -1.033201 H -1.614216 -1.443185 -1.316564 H -2.755450 -2.830378 -1.404979 H -2.707378 -1.845387 0.069056 C -3.609176 -0.902274 -1.588760 O -3.335564 0.302833 -1.835801 N -4.816565 -1.465561 -1.870449 H -4.957807 -2.362879 -1.426774 C -5.937992 -0.643883 -2.060281 H -6.830547 -1.235092 -2.032190 H -5.998885 0.106983 -1.242920 H -5.876671 -0.171127 -3.054077 NMA-30water-NPT-pos-1_04828 FINAL SINGLE POINT ENERGY -248.234758208686 Magnitude (Debye) : 4.16241 C -2.574078 -1.829011 -1.042996 H -1.614462 -1.465503 -1.311768 H -2.744707 -2.851939 -1.420568 H -2.696708 -1.818030 0.064253 C -3.610469 -0.892526 -1.589652 O -3.337278 0.302744 -1.835234 N -4.818187 -1.461023 -1.875766 H -4.955368 -2.372752 -1.420278 C -5.933109 -0.640870 -2.054400 H -6.827579 -1.224473 -2.007404 H -6.002184 0.101342 -1.236623 H -5.891012 -0.171936 -3.049746 NMA-30water-NPT-pos-1_04829 FINAL SINGLE POINT ENERGY -248.234325024612 Magnitude (Debye) : 4.08026 C -2.574659 -1.833823 -1.052353 H -1.605701 -1.485327 -1.307829 H -2.732517 -2.868873 -1.433657 H -2.682923 -1.793174 0.051328 C -3.611959 -0.882421 -1.591037 O -3.339502 0.302208 -1.834524 N -4.817875 -1.457276 -1.880231 H -4.954243 -2.377486 -1.416778 C -5.929152 -0.636583 -2.048703 H -6.829352 -1.218024 -1.982993 H -6.004714 0.095923 -1.234904 H -5.905916 -0.171338 -3.041537 NMA-30water-NPT-pos-1_04830 FINAL SINGLE POINT ENERGY -248.234470219225 Magnitude (Debye) : 3.99827 C -2.576131 -1.839083 -1.061398 H -1.588204 -1.501992 -1.305815 H -2.719663 -2.878117 -1.442626 H -2.666944 -1.772364 0.031593 C -3.613622 -0.872597 -1.592899 O -3.342156 0.301559 -1.833703 N -4.815598 -1.454575 -1.883722 H -4.953915 -2.373716 -1.417928 C -5.926455 -0.631223 -2.043214 H -6.834621 -1.215385 -1.959677 H -6.005839 0.092869 -1.235889 H -5.921087 -0.168861 -3.030622 NMA-30water-NPT-pos-1_04831 FINAL SINGLE POINT ENERGY -248.234605018258 Magnitude (Debye) : 3.92630 C -2.578106 -1.844600 -1.070409 H -1.565760 -1.516020 -1.305974 H -2.707199 -2.878923 -1.446887 H -2.649902 -1.756711 0.008397 C -3.615417 -0.863706 -1.595201 O -3.345165 0.301165 -1.832820 N -4.811452 -1.452902 -1.886260 H -4.954165 -2.361335 -1.423834 C -5.925354 -0.625145 -2.037932 H -6.840824 -1.215231 -1.938232 H -6.005127 0.094375 -1.237238 H -5.936295 -0.163977 -3.018823 NMA-30water-NPT-pos-1_04832 FINAL SINGLE POINT ENERGY -248.234017621688 Magnitude (Debye) : 3.87403 C -2.580025 -1.849997 -1.079710 H -1.543858 -1.528432 -1.308185 H -2.696348 -2.872948 -1.446903 H -2.632927 -1.746787 -0.013651 C -3.617274 -0.856361 -1.597886 O -3.348454 0.301387 -1.831928 N -4.805638 -1.451959 -1.888003 H -4.955109 -2.343512 -1.433028 C -5.926079 -0.618740 -2.032816 H -6.845161 -1.215914 -1.919359 H -6.002296 0.101998 -1.236933 H -5.951361 -0.156295 -3.008072 NMA-30water-NPT-pos-1_04833 FINAL SINGLE POINT ENERGY -248.232818101527 Magnitude (Debye) : 3.85026 C -2.581353 -1.854786 -1.089533 H -1.527540 -1.540077 -1.312365 H -2.688387 -2.864024 -1.444072 H -2.616966 -1.742687 -0.030087 C -3.619079 -0.851071 -1.600888 O -3.351955 0.302543 -1.831077 N -4.798440 -1.451222 -1.889217 H -4.957195 -2.326062 -1.442764 C -5.928686 -0.612305 -2.027778 H -6.845557 -1.216044 -1.903535 H -5.997144 0.116008 -1.234067 H -5.966118 -0.145781 -2.999769 NMA-30water-NPT-pos-1_04834 FINAL SINGLE POINT ENERGY -248.231978698546 Magnitude (Debye) : 3.86158 C -2.581699 -1.858440 -1.099892 H -1.520088 -1.551326 -1.318654 H -2.684507 -2.857331 -1.440387 H -2.602683 -1.744245 -0.038316 C -3.620672 -0.848175 -1.604137 O -3.355610 0.304859 -1.830298 N -4.790208 -1.450092 -1.890199 H -4.961017 -2.315517 -1.449965 C -5.933034 -0.605960 -2.022711 H -6.841233 -1.214868 -1.890885 H -5.989538 0.135150 -1.229187 H -5.980368 -0.132922 -2.994294 NMA-30water-NPT-pos-1_04835 FINAL SINGLE POINT ENERGY -248.232331384386 Magnitude (Debye) : 3.90894 C -2.580869 -1.860533 -1.110548 H -1.522531 -1.562026 -1.327421 H -2.685630 -2.857598 -1.437747 H -2.590498 -1.751248 -0.038719 C -3.621835 -0.847786 -1.607564 O -3.359380 0.308437 -1.829594 N -4.781375 -1.448165 -1.891159 H -4.966761 -2.315720 -1.452904 C -5.938797 -0.599643 -2.017521 H -6.832909 -1.212442 -1.881144 H -5.979476 0.156989 -1.223952 H -5.993854 -0.118729 -2.990935 NMA-30water-NPT-pos-1_04836 FINAL SINGLE POINT ENERGY -248.233171371672 Magnitude (Debye) : 3.98507 C -2.578880 -1.860928 -1.121106 H -1.533559 -1.571560 -1.339241 H -2.692180 -2.866753 -1.437158 H -2.580659 -1.763463 -0.034312 C -3.622297 -0.849765 -1.611111 O -3.363235 0.313232 -1.828938 N -4.772464 -1.445432 -1.892121 H -4.973620 -2.325276 -1.452446 C -5.945487 -0.593163 -2.012165 H -6.822649 -1.209612 -1.873684 H -5.967166 0.178643 -1.220362 H -6.006271 -0.104544 -2.988252 NMA-30water-NPT-pos-1_04837 FINAL SINGLE POINT ENERGY -248.233057724100 Magnitude (Debye) : 4.07670 C -2.575970 -1.859890 -1.131162 H -1.549664 -1.578952 -1.354874 H -2.703925 -2.882689 -1.438421 H -2.573280 -1.780475 -0.029327 C -3.621754 -0.853723 -1.614729 O -3.367161 0.319060 -1.828272 N -4.764071 -1.442220 -1.892967 H -4.979870 -2.338631 -1.451460 C -5.952524 -0.586297 -2.006660 H -6.813329 -1.207740 -1.867635 H -5.953068 0.197544 -1.219987 H -6.017330 -0.091740 -2.984706 NMA-30water-NPT-pos-1_04838 FINAL SINGLE POINT ENERGY -248.231786125931 Magnitude (Debye) : 4.16995 C -2.572562 -1.858006 -1.140398 H -1.565723 -1.583057 -1.375193 H -2.719986 -2.900326 -1.440608 H -2.568300 -1.801528 -0.027691 C -3.619922 -0.859088 -1.618393 O -3.371165 0.325632 -1.827526 N -4.756796 -1.438956 -1.893560 H -4.983610 -2.349504 -1.453102 C -5.959352 -0.578891 -2.001074 H -6.807699 -1.208120 -1.862088 H -5.937861 0.211988 -1.223466 H -6.026838 -0.081421 -2.979236 NMA-30water-NPT-pos-1_04839 FINAL SINGLE POINT ENERGY -248.230595088708 Magnitude (Debye) : 4.25399 C -2.569142 -1.855964 -1.148618 H -1.576463 -1.582932 -1.400943 H -2.739036 -2.913998 -1.442831 H -2.565441 -1.825481 -0.032031 C -3.616589 -0.865178 -1.622099 O -3.375267 0.332594 -1.826631 N -4.751160 -1.435964 -1.893830 H -4.983490 -2.353549 -1.459533 C -5.965553 -0.570965 -1.995504 H -6.807265 -1.211209 -1.856325 H -5.922350 0.221443 -1.230280 H -6.034748 -0.074225 -2.971631 NMA-30water-NPT-pos-1_04840 FINAL SINGLE POINT ENERGY -248.230433736405 Magnitude (Debye) : 4.32176 C -2.566052 -1.854329 -1.155781 H -1.578722 -1.578388 -1.432246 H -2.759559 -2.919382 -1.444749 H -2.564177 -1.850891 -0.043210 C -3.611659 -0.871296 -1.625869 O -3.379493 0.339576 -1.825528 N -4.747535 -1.433372 -1.893801 H -4.979088 -2.349453 -1.471442 C -5.970915 -0.562763 -1.990046 H -6.811636 -1.216127 -1.849972 H -5.907320 0.226624 -1.238782 H -6.041163 -0.070242 -2.962623 NMA-30water-NPT-pos-1_04841 FINAL SINGLE POINT ENERGY -248.230867147598 Magnitude (Debye) : 4.36979 C -2.563315 -1.853412 -1.162042 H -1.573147 -1.570380 -1.468087 H -2.780114 -2.914443 -1.446717 H -2.563752 -1.876165 -0.060180 C -3.605177 -0.876801 -1.629738 O -3.383850 0.346238 -1.824172 N -4.746079 -1.431066 -1.893573 H -4.971018 -2.339152 -1.488010 C -5.975388 -0.554721 -1.984778 H -6.818795 -1.220838 -1.842961 H -5.893415 0.229300 -1.246480 H -6.046294 -0.069063 -2.953709 NMA-30water-NPT-pos-1_04842 FINAL SINGLE POINT ENERGY -248.230690727478 Magnitude (Debye) : 4.39841 C -2.560659 -1.853237 -1.167745 H -1.563718 -1.560842 -1.506254 H -2.799566 -2.899680 -1.449744 H -2.563252 -1.899751 -0.080141 C -3.597344 -0.881161 -1.633752 O -3.388320 0.352291 -1.822530 N -4.746721 -1.428695 -1.893307 H -4.960823 -2.327545 -1.507144 C -5.979010 -0.547348 -1.979756 H -6.826091 -1.222905 -1.835389 H -5.881072 0.231745 -1.250674 H -6.050406 -0.069951 -2.946718 NMA-30water-NPT-pos-1_04843 FINAL SINGLE POINT ENERGY -248.229781509208 Magnitude (Debye) : 4.41019 C -2.557678 -1.853586 -1.173344 H -1.555549 -1.552056 -1.543878 H -2.817285 -2.878013 -1.455362 H -2.561710 -1.920322 -0.099124 C -3.588511 -0.883983 -1.637963 O -3.392863 0.357523 -1.820584 N -4.749205 -1.425763 -1.893175 H -4.950556 -2.321193 -1.526141 C -5.981826 -0.541066 -1.975001 H -6.831301 -1.220351 -1.827344 H -5.870589 0.235850 -1.249361 H -6.053759 -0.072110 -2.943184 NMA-30water-NPT-pos-1_04844 FINAL SINGLE POINT ENERGY -248.229242750518 Magnitude (Debye) : 4.40729 C -2.554003 -1.854078 -1.179268 H -1.552773 -1.546014 -1.578196 H -2.833230 -2.854244 -1.465401 H -2.558224 -1.936892 -0.113191 C -3.579141 -0.885014 -1.642411 O -3.397413 0.361798 -1.818329 N -4.753175 -1.421850 -1.893283 H -4.941948 -2.325329 -1.542983 C -5.983825 -0.536077 -1.970494 H -6.833310 -1.212227 -1.818803 H -5.862247 0.242266 -1.242086 H -6.056539 -0.074950 -2.943723 NMA-30water-NPT-pos-1_04845 FINAL SINGLE POINT ENERGY -248.229817925934 Magnitude (Debye) : 4.38866 C -2.549394 -1.854298 -1.185772 H -1.557427 -1.544023 -1.607124 H -2.847803 -2.833804 -1.481544 H -2.552056 -1.948824 -0.120022 C -3.569750 -0.884134 -1.647111 O -3.401881 0.365057 -1.815766 N -4.758261 -1.416869 -1.893579 H -4.935618 -2.340371 -1.557591 C -5.984908 -0.532307 -1.966183 H -6.832354 -1.198836 -1.809584 H -5.856379 0.250129 -1.230174 H -6.058813 -0.078238 -2.947705 NMA-30water-NPT-pos-1_04846 FINAL SINGLE POINT ENERGY -248.230947845977 Magnitude (Debye) : 4.35023 C -2.543814 -1.853969 -1.192872 H -1.569117 -1.546551 -1.629622 H -2.861355 -2.820766 -1.504684 H -2.542728 -1.955773 -0.120035 C -3.560864 -0.881352 -1.652047 O -3.406164 0.367313 -1.812901 N -4.764117 -1.411124 -1.893872 H -4.931096 -2.361326 -1.571744 C -5.984905 -0.529460 -1.962013 H -6.829927 -1.181631 -1.799365 H -5.853317 0.257576 -1.216194 H -6.060545 -0.082040 -2.953444 NMA-30water-NPT-pos-1_04847 FINAL SINGLE POINT ENERGY -248.231831070653 Magnitude (Debye) : 4.28932 C -2.537485 -1.853112 -1.200397 H -1.585047 -1.553179 -1.645896 H -2.873575 -2.816052 -1.534296 H -2.530098 -1.957671 -0.116210 C -3.552981 -0.876793 -1.657172 O -3.410159 0.368649 -1.809750 N -4.770414 -1.405112 -1.893939 H -4.927570 -2.380816 -1.587719 C -5.983636 -0.527145 -1.957961 H -6.828330 -1.162817 -1.787771 H -5.853257 0.262651 -1.203007 H -6.061665 -0.086531 -2.958786 NMA-30water-NPT-pos-1_04848 FINAL SINGLE POINT ENERGY -248.232277397245 Magnitude (Debye) : 4.20737 C -2.530890 -1.852044 -1.208105 H -1.600364 -1.562674 -1.657431 H -2.883271 -2.817268 -1.568323 H -2.514379 -1.954759 -0.112741 C -3.546543 -0.870706 -1.662420 O -3.413780 0.369211 -1.806341 N -4.776825 -1.399281 -1.893617 H -4.924523 -2.392555 -1.607080 C -5.981005 -0.525008 -1.954042 H -6.829822 -1.144664 -1.774533 H -5.856125 0.264092 -1.192904 H -6.062145 -0.091764 -2.961800 NMA-30water-NPT-pos-1_04849 FINAL SINGLE POINT ENERGY -248.232842606519 Magnitude (Debye) : 4.11010 C -2.524662 -1.851214 -1.215791 H -1.609185 -1.573272 -1.666629 H -2.888781 -2.820282 -1.603720 H -2.496096 -1.947610 -0.113461 C -3.541908 -0.863456 -1.667706 O -3.416955 0.369218 -1.802717 N -4.783025 -1.393902 -1.892833 H -4.921912 -2.393220 -1.630266 C -5.977070 -0.522848 -1.950289 H -6.835564 -1.128708 -1.759692 H -5.861512 0.261749 -1.187087 H -6.062050 -0.097536 -2.961305 NMA-30water-NPT-pos-1_04850 FINAL SINGLE POINT ENERGY -248.234116948026 Magnitude (Debye) : 4.00695 C -2.519354 -1.850989 -1.223387 H -1.606669 -1.583312 -1.675825 H -2.888649 -2.821174 -1.637301 H -2.475979 -1.937082 -0.120737 C -3.539318 -0.855510 -1.672929 O -3.419624 0.368945 -1.798929 N -4.788691 -1.389016 -1.891592 H -4.920109 -2.383077 -1.656657 C -5.972078 -0.520665 -1.946726 H -6.844906 -1.115297 -1.743757 H -5.868685 0.256680 -1.185469 H -6.061547 -0.103333 -2.957129 NMA-30water-NPT-pos-1_04851 FINAL SINGLE POINT ENERGY -248.235660139158 Magnitude (Debye) : 3.91099 C -2.515202 -1.851500 -1.231046 H -1.591489 -1.591940 -1.686002 H -2.882095 -2.817465 -1.666417 H -2.454833 -1.924234 -0.134957 C -3.538894 -0.847418 -1.677979 O -3.421733 0.368720 -1.795030 N -4.793507 -1.384428 -1.889957 H -4.919794 -2.366040 -1.684833 C -5.966427 -0.518627 -1.943356 H -6.855556 -1.103768 -1.727667 H -5.876677 0.250959 -1.186790 H -6.060899 -0.108383 -2.950110 NMA-30water-NPT-pos-1_04852 FINAL SINGLE POINT ENERGY -248.236410202728 Magnitude (Debye) : 3.83818 C -2.512031 -1.852606 -1.239150 H -1.566727 -1.599307 -1.696279 H -2.869219 -2.808599 -1.689368 H -2.433424 -1.910207 -0.154492 C -3.540635 -0.839766 -1.682750 O -3.423240 0.368888 -1.791071 N -4.797192 -1.379744 -1.888022 H -4.921812 -2.349005 -1.712997 C -5.960577 -0.516976 -1.940163 H -6.864523 -1.093102 -1.712572 H -5.884440 0.247191 -1.189054 H -6.060440 -0.111777 -2.941851 NMA-30water-NPT-pos-1_04853 FINAL SINGLE POINT ENERGY -248.236143472447 Magnitude (Debye) : 3.80367 C -2.509393 -1.853953 -1.248193 H -1.538268 -1.606074 -1.704699 H -2.851013 -2.796024 -1.705609 H -2.412398 -1.896094 -0.176124 C -3.544435 -0.833113 -1.687153 O -3.424122 0.369782 -1.787101 N -4.799529 -1.374541 -1.885870 H -4.926898 -2.339484 -1.739642 C -5.954964 -0.515906 -1.937112 H -6.869204 -1.082560 -1.699524 H -5.891014 0.247721 -1.190308 H -6.060507 -0.112664 -2.934223 NMA-30water-NPT-pos-1_04854 FINAL SINGLE POINT ENERGY -248.235636542355 Magnitude (Debye) : 3.81553 C -2.506767 -1.855060 -1.258595 H -1.512245 -1.612753 -1.709466 H -2.829244 -2.783021 -1.715798 H -2.392275 -1.882802 -0.196019 C -3.550082 -0.827917 -1.691113 O -3.424374 0.371665 -1.783156 N -4.800413 -1.368649 -1.883525 H -4.935204 -2.341468 -1.764209 C -5.949921 -0.515446 -1.934147 H -6.868132 -1.072052 -1.689237 H -5.895634 0.253765 -1.189514 H -6.061347 -0.110483 -2.928723 NMA-30water-NPT-pos-1_04855 FINAL SINGLE POINT ENERGY -248.235117833164 Magnitude (Debye) : 3.87050 C -2.503710 -1.855403 -1.270529 H -1.493261 -1.619367 -1.709725 H -2.806172 -2.774139 -1.721570 H -2.373554 -1.870976 -0.211146 C -3.557264 -0.824467 -1.694579 O -3.424007 0.374689 -1.779257 N -4.799874 -1.362351 -1.880955 H -4.945933 -2.352611 -1.787110 C -5.945639 -0.515410 -1.931202 H -6.861322 -1.062205 -1.681935 H -5.897771 0.264899 -1.187051 H -6.063025 -0.105170 -2.925904 NMA-30water-NPT-pos-1_04856 FINAL SINGLE POINT ENERGY -248.234513318251 Magnitude (Debye) : 3.95585 C -2.499945 -1.854537 -1.283865 H -1.483650 -1.625406 -1.705794 H -2.784018 -2.773880 -1.724858 H -2.356890 -1.861014 -0.220532 C -3.565573 -0.822830 -1.697521 O -3.423060 0.378866 -1.775407 N -4.798087 -1.356252 -1.878122 H -4.957517 -2.365971 -1.809032 C -5.942176 -0.515418 -1.928237 H -6.850271 -1.054274 -1.677336 H -5.897132 0.279250 -1.184492 H -6.065393 -0.097226 -2.925194 NMA-30water-NPT-pos-1_04857 FINAL SINGLE POINT ENERGY -248.234000610387 Magnitude (Debye) : 4.05541 C -2.495426 -1.852251 -1.298241 H -1.483296 -1.629911 -1.699093 H -2.764284 -2.784702 -1.726860 H -2.343197 -1.853152 -0.225544 C -3.574525 -0.822849 -1.699934 O -3.421601 0.384061 -1.771603 N -4.795346 -1.350983 -1.875029 H -4.968182 -2.374224 -1.830313 C -5.939477 -0.514997 -1.925276 H -6.837596 -1.049867 -1.674733 H -5.893643 0.294249 -1.183841 H -6.068137 -0.087624 -2.925190 NMA-30water-NPT-pos-1_04858 FINAL SINGLE POINT ENERGY -248.233633731223 Magnitude (Debye) : 4.15461 C -2.490375 -1.848684 -1.313205 H -1.489688 -1.631587 -1.691964 H -2.747343 -2.805451 -1.727336 H -2.333529 -1.847514 -0.229042 C -3.583565 -0.824172 -1.701827 O -3.419726 0.390015 -1.767841 N -4.792014 -1.346984 -1.871733 H -4.976465 -2.372639 -1.850819 C -5.937424 -0.513706 -1.922401 H -6.826252 -1.050496 -1.673227 H -5.887438 0.307481 -1.186706 H -6.070879 -0.077570 -2.924257 NMA-30water-NPT-pos-1_04859 FINAL SINGLE POINT ENERGY -248.233140384549 Magnitude (Debye) : 4.24336 C -2.485241 -1.844284 -1.328321 H -1.498307 -1.628956 -1.687333 H -2.732628 -2.831635 -1.724945 H -2.328813 -1.844085 -0.234097 C -3.592084 -0.826318 -1.703216 O -3.417538 0.396392 -1.764114 N -4.788481 -1.344423 -1.868318 H -4.981496 -2.360175 -1.870118 C -5.935898 -0.511253 -1.919716 H -6.818403 -1.056954 -1.672048 H -5.878825 0.317312 -1.193738 H -6.073267 -0.068242 -2.921134 NMA-30water-NPT-pos-1_04860 FINAL SINGLE POINT ENERGY -248.232299080895 Magnitude (Debye) : 4.31751 C -2.480577 -1.839623 -1.343215 H -1.503823 -1.620640 -1.688101 H -2.719203 -2.857318 -1.718289 H -2.329581 -1.842666 -0.242990 C -3.599456 -0.828743 -1.704115 O -3.415140 0.402824 -1.760411 N -4.785108 -1.343170 -1.864874 H -4.983181 -2.339686 -1.887749 C -5.934842 -0.507589 -1.917304 H -6.814487 -1.068781 -1.670834 H -5.868245 0.323251 -1.204387 H -6.075073 -0.060555 -2.915363 NMA-30water-NPT-pos-1_04861 FINAL SINGLE POINT ENERGY -248.231216527578 Magnitude (Debye) : 4.37887 C -2.476821 -1.835203 -1.357618 H -1.502324 -1.605822 -1.696255 H -2.706250 -2.877140 -1.706784 H -2.335802 -1.842844 -0.256691 C -3.605098 -0.830916 -1.704546 O -3.412629 0.408956 -1.756725 N -4.782199 -1.342824 -1.861481 H -4.982276 -2.317584 -1.903470 C -5.934292 -0.502923 -1.915208 H -6.813115 -1.084182 -1.669690 H -5.856219 0.326039 -1.216944 H -6.076243 -0.055019 -2.907480 NMA-30water-NPT-pos-1_04862 FINAL SINGLE POINT ENERGY -248.230285038569 Magnitude (Debye) : 4.43282 C -2.474108 -1.831317 -1.371425 H -1.493550 -1.584736 -1.712086 H -2.693306 -2.887553 -1.690994 H -2.346831 -1.843999 -0.274710 C -3.608533 -0.832378 -1.704550 O -3.410095 0.414483 -1.753056 N -4.779976 -1.342813 -1.858190 H -4.980155 -2.302220 -1.917406 C -5.934348 -0.497670 -1.913440 H -6.811886 -1.100502 -1.668979 H -5.843297 0.327430 -1.228868 H -6.076912 -0.051679 -2.898953 NMA-30water-NPT-pos-1_04863 FINAL SINGLE POINT ENERGY -248.230008533536 Magnitude (Debye) : 4.48246 C -2.472223 -1.827992 -1.384695 H -1.481164 -1.558795 -1.734125 H -2.680333 -2.887366 -1.672570 H -2.361464 -1.845339 -0.295200 C -3.609445 -0.832777 -1.704189 O -3.407616 0.419163 -1.749405 N -4.778596 -1.342660 -1.855031 H -4.978036 -2.300081 -1.929893 C -5.935092 -0.492333 -1.911979 H -6.808520 -1.114968 -1.669019 H -5.830012 0.329587 -1.237444 H -6.077342 -0.050184 -2.891826 NMA-30water-NPT-pos-1_04864 FINAL SINGLE POINT ENERGY -248.230190899630 Magnitude (Debye) : 4.52243 C -2.470754 -1.825000 -1.397574 H -1.470747 -1.530192 -1.759839 H -2.667723 -2.877929 -1.654002 H -2.378107 -1.845949 -0.315351 C -3.607710 -0.831899 -1.703551 O -3.405249 0.422825 -1.745771 N -4.778179 -1.342272 -1.852036 H -4.976037 -2.311542 -1.941020 C -5.936527 -0.487348 -1.910773 H -6.801732 -1.125365 -1.669866 H -5.816902 0.334122 -1.240692 H -6.077816 -0.049979 -2.888105 NMA-30water-NPT-pos-1_04865 FINAL SINGLE POINT ENERGY -248.230203122802 Magnitude (Debye) : 4.53973 C -2.469284 -1.821914 -1.410199 H -1.467339 -1.501281 -1.786515 H -2.656248 -2.863017 -1.638270 H -2.395011 -1.844877 -0.332160 C -3.603417 -0.829670 -1.702742 O -3.403028 0.425372 -1.742154 N -4.778798 -1.341959 -1.849255 H -4.973123 -2.330581 -1.950300 C -5.938550 -0.482955 -1.909747 H -6.791657 -1.130462 -1.671219 H -5.804600 0.341243 -1.238141 H -6.078519 -0.050573 -2.889031 NMA-30water-NPT-pos-1_04866 FINAL SINGLE POINT ENERGY -248.230091201806 Magnitude (Debye) : 4.52159 C -2.467509 -1.818204 -1.422595 H -1.473949 -1.474060 -1.811892 H -2.646899 -2.848075 -1.628348 H -2.410524 -1.841256 -0.343492 C -3.596869 -0.826155 -1.701885 O -3.400970 0.426778 -1.738556 N -4.780421 -1.342150 -1.846746 H -4.967994 -2.348810 -1.956884 C -5.940954 -0.479145 -1.908833 H -6.779888 -1.130202 -1.672439 H -5.793894 0.349571 -1.231002 H -6.079461 -0.051764 -2.894549 NMA-30water-NPT-pos-1_04867 FINAL SINGLE POINT ENERGY -248.230688591308 Magnitude (Debye) : 4.46249 C -2.465306 -1.813404 -1.434630 H -1.490995 -1.449843 -1.834515 H -2.640575 -2.838438 -1.626572 H -2.423255 -1.834457 -0.348990 C -3.588552 -0.821548 -1.701109 O -3.399072 0.427090 -1.734986 N -4.782876 -1.343121 -1.844547 H -4.959910 -2.359489 -1.959995 C -5.943457 -0.475713 -1.908017 H -6.769172 -1.125636 -1.672654 H -5.785646 0.356803 -1.221597 H -6.080479 -0.053683 -2.903273 NMA-30water-NPT-pos-1_04868 FINAL SINGLE POINT ENERGY -248.232331397309 Magnitude (Debye) : 4.36589 C -2.462759 -1.807318 -1.446031 H -1.516239 -1.429060 -1.853939 H -2.637673 -2.836832 -1.634063 H -2.432116 -1.824235 -0.350252 C -3.579079 -0.816149 -1.700528 O -3.397309 0.426426 -1.731454 N -4.785854 -1.344877 -1.842653 H -4.948945 -2.359402 -1.959234 C -5.945741 -0.472382 -1.907344 H -6.762692 -1.118497 -1.670947 H -5.780596 0.360719 -1.212461 H -6.081304 -0.056653 -2.912981 NMA-30water-NPT-pos-1_04869 FINAL SINGLE POINT ENERGY -248.234124089368 Magnitude (Debye) : 4.24260 C -2.460162 -1.800142 -1.456444 H -1.545024 -1.411155 -1.870847 H -2.637870 -2.841840 -1.650500 H -2.436308 -1.810819 -0.350147 C -3.569121 -0.810345 -1.700237 O -3.395629 0.424982 -1.727978 N -4.788958 -1.347131 -1.841016 H -4.935935 -2.349392 -1.954715 C -5.947529 -0.468952 -1.906895 H -6.762998 -1.110446 -1.666650 H -5.779178 0.360003 -1.205560 H -6.081668 -0.060959 -2.921346 NMA-30water-NPT-pos-1_04870 FINAL SINGLE POINT ENERGY -248.234883559744 Magnitude (Debye) : 4.10869 C -2.457949 -1.792400 -1.465526 H -1.571087 -1.394720 -1.886899 H -2.640269 -2.848750 -1.674392 H -2.435294 -1.794884 -0.351722 C -3.559356 -0.804578 -1.700306 O -3.393964 0.423017 -1.724573 N -4.791764 -1.349337 -1.839550 H -4.922308 -2.334279 -1.947085 C -5.948687 -0.465410 -1.906745 H -6.770938 -1.102245 -1.659651 H -5.781421 0.354672 -1.201824 H -6.081417 -0.066649 -2.926616 NMA-30water-NPT-pos-1_04871 FINAL SINGLE POINT ENERGY -248.234709682816 Magnitude (Debye) : 3.98349 C -2.456530 -1.784704 -1.473042 H -1.588396 -1.378125 -1.904053 H -2.643786 -2.851950 -1.703600 H -2.428784 -1.777433 -0.357239 C -3.550426 -0.799309 -1.700783 O -3.392250 0.420844 -1.721264 N -4.793891 -1.350781 -1.838151 H -4.909763 -2.321757 -1.937343 C -5.949275 -0.461977 -1.906936 H -6.785228 -1.093434 -1.650530 H -5.786937 0.346143 -1.200996 H -6.080569 -0.073437 -2.928047 NMA-30water-NPT-pos-1_04872 FINAL SINGLE POINT ENERGY -248.234977720647 Magnitude (Debye) : 3.88582 C -2.456067 -1.777507 -1.478971 H -1.593713 -1.360613 -1.923357 H -2.647469 -2.847023 -1.735840 H -2.416708 -1.759650 -0.367593 C -3.542895 -0.794961 -1.701701 O -3.390429 0.418796 -1.718072 N -4.795054 -1.350827 -1.836735 H -4.899743 -2.319147 -1.926392 C -5.949508 -0.459046 -1.907461 H -6.802956 -1.082747 -1.640415 H -5.794988 0.336943 -1.201787 H -6.079315 -0.080691 -2.926050 NMA-30water-NPT-pos-1_04873 FINAL SINGLE POINT ENERGY -248.236088090125 Magnitude (Debye) : 3.82807 C -2.456341 -1.770959 -1.483570 H -1.588117 -1.343065 -1.944038 H -2.650673 -2.831805 -1.769045 H -2.399174 -1.742743 -0.382111 C -3.537214 -0.791871 -1.703072 O -3.388463 0.417188 -1.715015 N -4.795104 -1.349252 -1.835267 H -4.892904 -2.328687 -1.914517 C -5.949657 -0.457052 -1.908264 H -6.820685 -1.068929 -1.630637 H -5.804627 0.330054 -1.202395 H -6.077976 -0.087522 -2.922067 NMA-30water-NPT-pos-1_04874 FINAL SINGLE POINT ENERGY -248.236991596835 Magnitude (Debye) : 3.81272 C -2.456851 -1.764918 -1.487311 H -1.576032 -1.327623 -1.963820 H -2.653126 -2.806704 -1.801625 H -2.376436 -1.727834 -0.398728 C -3.533699 -0.790239 -1.704891 O -3.386332 0.416272 -1.712109 N -4.794023 -1.346370 -1.833763 H -4.889069 -2.345709 -1.901325 C -5.949960 -0.456327 -1.909229 H -6.835499 -1.051428 -1.622373 H -5.814912 0.327918 -1.201365 H -6.076911 -0.092942 -2.918142 NMA-30water-NPT-pos-1_04875 FINAL SINGLE POINT ENERGY -248.237040450659 Magnitude (Debye) : 3.83417 C -2.457016 -1.759053 -1.490722 H -1.562811 -1.316535 -1.980114 H -2.654947 -2.774636 -1.832647 H -2.348885 -1.715881 -0.414565 C -3.532528 -0.790099 -1.707128 O -3.384041 0.416211 -1.709368 N -4.791898 -1.342797 -1.832263 H -4.887636 -2.361946 -1.886236 C -5.950554 -0.456974 -1.910187 H -6.845684 -1.030720 -1.616403 H -5.825094 0.331510 -1.198442 H -6.076409 -0.096115 -2.916234 NMA-30water-NPT-pos-1_04876 FINAL SINGLE POINT ENERGY -248.236713458537 Magnitude (Debye) : 3.88255 C -2.456343 -1.752952 -1.494217 H -1.552805 -1.311228 -1.991048 H -2.656618 -2.740544 -1.861910 H -2.317094 -1.707659 -0.426925 C -3.533737 -0.791305 -1.709720 O -3.381622 0.417063 -1.706810 N -4.788887 -1.339110 -1.830798 H -4.887986 -2.370092 -1.868914 C -5.951453 -0.458828 -1.910960 H -6.851012 -1.008328 -1.612980 H -5.834659 0.340006 -1.194870 H -6.076573 -0.096609 -2.917451 NMA-30water-NPT-pos-1_04877 FINAL SINGLE POINT ENERGY -248.236696734544 Magnitude (Debye) : 3.94661 C -2.454497 -1.746234 -1.497978 H -1.548464 -1.311925 -1.995952 H -2.658814 -2.710250 -1.889758 H -2.281956 -1.703788 -0.434401 C -3.537213 -0.793554 -1.712569 O -3.379121 0.418781 -1.704457 N -4.785188 -1.335666 -1.829381 H -4.889648 -2.366282 -1.849393 C -5.952540 -0.461494 -1.911435 H -6.852698 -0.986607 -1.611806 H -5.843238 0.351289 -1.192897 H -6.077254 -0.094580 -2.921575 NMA-30water-NPT-pos-1_04878 FINAL SINGLE POINT ENERGY -248.237018126261 Magnitude (Debye) : 4.01600 C -2.451333 -1.738690 -1.501937 H -1.550084 -1.317625 -1.995475 H -2.662069 -2.688529 -1.916450 H -2.244822 -1.704756 -0.437493 C -3.542695 -0.796426 -1.715534 O -3.376589 0.421245 -1.702335 N -4.781024 -1.332544 -1.828011 H -4.892374 -2.350800 -1.827982 C -5.953597 -0.464466 -1.911614 H -6.853000 -0.968328 -1.612158 H -5.850499 0.362879 -1.194834 H -6.078088 -0.090753 -2.927170 NMA-30water-NPT-pos-1_04879 FINAL SINGLE POINT ENERGY -248.236808001946 Magnitude (Debye) : 4.08429 C -2.446925 -1.730434 -1.505874 H -1.555825 -1.326254 -1.991533 H -2.666389 -2.677195 -1.941348 H -2.207526 -1.710884 -0.438311 C -3.549786 -0.799444 -1.718448 O -3.374081 0.424287 -1.700469 N -4.776640 -1.329554 -1.826685 H -4.896212 -2.328020 -1.805093 C -5.954379 -0.467252 -1.911609 H -6.854389 -0.956071 -1.613163 H -5.856111 0.372764 -1.202242 H -6.078635 -0.086238 -2.932220 NMA-30water-NPT-pos-1_04880 FINAL SINGLE POINT ENERGY -248.235336342805 Magnitude (Debye) : 4.15128 C -2.441576 -1.721913 -1.509542 H -1.562037 -1.334963 -1.987087 H -2.671087 -2.674628 -1.962604 H -2.172179 -1.722229 -0.439602 C -3.557968 -0.802117 -1.721131 O -3.371666 0.427724 -1.698891 N -4.772305 -1.326311 -1.825418 H -4.901543 -2.305492 -1.781016 C -5.954728 -0.469495 -1.911585 H -6.858419 -0.951531 -1.614190 H -5.859782 0.379905 -1.215475 H -6.078531 -0.082238 -2.934922 NMA-30water-NPT-pos-1_04881 FINAL SINGLE POINT ENERGY -248.233159179980 Magnitude (Debye) : 4.22151 C -2.435738 -1.713770 -1.512749 H -1.564244 -1.340721 -1.985534 H -2.675016 -2.677055 -1.977744 H -2.140825 -1.738496 -0.443741 C -3.566627 -0.803987 -1.723408 O -3.369422 0.431376 -1.697633 N -4.768324 -1.322423 -1.824252 H -4.908863 -2.291186 -1.755768 C -5.954644 -0.471051 -1.911697 H -6.864836 -0.955042 -1.615150 H -5.861313 0.384412 -1.233581 H -6.077606 -0.079799 -2.934320 NMA-30water-NPT-pos-1_04882 FINAL SINGLE POINT ENERGY -248.231494991121 Magnitude (Debye) : 4.29777 C -2.429842 -1.706603 -1.515414 H -1.559065 -1.341222 -1.989580 H -2.676962 -2.680422 -1.984660 H -2.115092 -1.759007 -0.452078 C -3.575078 -0.804647 -1.725114 O -3.367428 0.435082 -1.696720 N -4.765050 -1.317807 -1.823232 H -4.918220 -2.289025 -1.729274 C -5.954293 -0.471988 -1.912055 H -6.871582 -0.965577 -1.616470 H -5.860627 0.387468 -1.254479 H -6.075914 -0.079622 -2.930619 NMA-30water-NPT-pos-1_04883 FINAL SINGLE POINT ENERGY -248.230402697080 Magnitude (Debye) : 4.37496 C -2.424102 -1.700792 -1.517629 H -1.546263 -1.335749 -2.000034 H -2.675983 -2.681709 -1.982344 H -2.095929 -1.782745 -0.464653 C -3.582619 -0.803765 -1.726105 O -3.365764 0.438704 -1.696172 N -4.762891 -1.312860 -1.822372 H -4.928696 -2.296265 -1.701856 C -5.953922 -0.472537 -1.912705 H -6.875706 -0.981200 -1.618796 H -5.857799 0.390945 -1.275421 H -6.073717 -0.081975 -2.925194 NMA-30water-NPT-pos-1_04884 FINAL SINGLE POINT ENERGY -248.229355133602 Magnitude (Debye) : 4.44050 C -2.418463 -1.696429 -1.519653 H -1.529166 -1.325319 -2.015475 H -2.671602 -2.679530 -1.971200 H -2.083489 -1.808452 -0.480198 C -3.588608 -0.801116 -1.726268 O -3.364499 0.442139 -1.696003 N -4.762243 -1.308272 -1.821634 H -4.938618 -2.305761 -1.674443 C -5.953766 -0.472977 -1.913632 H -6.874545 -0.999682 -1.622619 H -5.853090 0.396688 -1.293717 H -6.071418 -0.086712 -2.920281 NMA-30water-NPT-pos-1_04885 FINAL SINGLE POINT ENERGY -248.228606675586 Magnitude (Debye) : 4.47946 C -2.412724 -1.693361 -1.521828 H -1.512983 -1.311995 -2.033084 H -2.663921 -2.674315 -1.953035 H -2.077155 -1.834729 -0.496354 C -3.592548 -0.796601 -1.725520 O -3.363691 0.445322 -1.696224 N -4.763387 -1.304687 -1.820949 H -4.946285 -2.310375 -1.648261 C -5.953980 -0.473516 -1.914769 H -6.866626 -1.019023 -1.628025 H -5.846995 0.405615 -1.307531 H -6.069464 -0.093408 -2.918334 NMA-30water-NPT-pos-1_04886 FINAL SINGLE POINT ENERGY -248.228835040934 Magnitude (Debye) : 4.47954 C -2.406689 -1.691257 -1.524456 H -1.502566 -1.298007 -2.049850 H -2.653641 -2.668179 -1.930808 H -2.075739 -1.860127 -0.510175 C -3.594164 -0.790287 -1.723816 O -3.363374 0.448239 -1.696841 N -4.766384 -1.302480 -1.820252 H -4.950566 -2.305794 -1.624339 C -5.954591 -0.474189 -1.916025 H -6.852088 -1.037802 -1.634607 H -5.840255 0.417113 -1.316386 H -6.068215 -0.101598 -2.921183 NMA-30water-NPT-pos-1_04887 FINAL SINGLE POINT ENERGY -248.230142813891 Magnitude (Debye) : 4.43498 C -2.400261 -1.689702 -1.527689 H -1.501000 -1.285155 -2.063412 H -2.641930 -2.664377 -1.908124 H -2.077837 -1.883167 -0.518965 C -3.593428 -0.782422 -1.721148 O -3.363553 0.450935 -1.697853 N -4.771034 -1.301673 -1.819498 H -4.951146 -2.291452 -1.603152 C -5.955497 -0.474842 -1.917350 H -6.832700 -1.055368 -1.641508 H -5.833802 0.429165 -1.321080 H -6.067849 -0.111001 -2.929289 NMA-30water-NPT-pos-1_04888 FINAL SINGLE POINT ENERGY -248.231899193004 Magnitude (Debye) : 4.34946 C -2.393473 -1.688328 -1.531490 H -1.509075 -1.274511 -2.072479 H -2.630104 -2.666104 -1.888450 H -2.082232 -1.902322 -0.521222 C -3.590546 -0.773428 -1.717544 O -3.364197 0.453519 -1.699255 N -4.776893 -1.301940 -1.818685 H -4.948564 -2.270579 -1.584367 C -5.956501 -0.475193 -1.918782 H -6.811516 -1.071814 -1.647575 H -5.828638 0.439140 -1.323127 H -6.068340 -0.121594 -2.941521 NMA-30water-NPT-pos-1_04889 FINAL SINGLE POINT ENERGY -248.233212977776 Magnitude (Debye) : 4.23682 C -2.386515 -1.686964 -1.535634 H -1.525208 -1.266270 -2.077036 H -2.619161 -2.674873 -1.874254 H -2.088156 -1.916029 -0.517234 C -3.585908 -0.763871 -1.713068 O -3.365255 0.456155 -1.701030 N -4.783352 -1.302676 -1.817867 H -4.944072 -2.249570 -1.566739 C -5.957395 -0.474943 -1.920450 H -6.792122 -1.087687 -1.651629 H -5.825673 0.444754 -1.324081 H -6.069531 -0.133493 -2.955580 NMA-30water-NPT-pos-1_04890 FINAL SINGLE POINT ENERGY -248.233771181795 Magnitude (Debye) : 4.11747 C -2.379754 -1.685742 -1.539761 H -1.545610 -1.259664 -2.078405 H -2.609461 -2.689427 -1.866530 H -2.095259 -1.922835 -0.508943 C -3.580015 -0.754390 -1.707820 O -3.366659 0.459041 -1.703161 N -4.789745 -1.303177 -1.817139 H -4.939186 -2.235906 -1.548410 C -5.958044 -0.473911 -1.922524 H -6.777554 -1.103368 -1.652803 H -5.825592 0.444782 -1.325040 H -6.071240 -0.146725 -2.968816 NMA-30water-NPT-pos-1_04891 FINAL SINGLE POINT ENERGY -248.233907536803 Magnitude (Debye) : 4.01043 C -2.373694 -1.685033 -1.543442 H -1.564903 -1.253080 -2.079021 H -2.600771 -2.706121 -1.864963 H -2.103382 -1.921643 -0.499168 C -3.573398 -0.745621 -1.701923 O -3.368333 0.462384 -1.705618 N -4.795465 -1.302947 -1.816567 H -4.934949 -2.234205 -1.527934 C -5.958463 -0.472122 -1.925144 H -6.769318 -1.118415 -1.650845 H -5.828759 0.439389 -1.326369 H -6.073335 -0.161052 -2.979032 NMA-30water-NPT-pos-1_04892 FINAL SINGLE POINT ENERGY -248.233941412212 Magnitude (Debye) : 3.92654 C -2.368848 -1.685269 -1.546279 H -1.577614 -1.244641 -2.081595 H -2.592586 -2.720462 -1.868489 H -2.112315 -1.911963 -0.490652 C -3.566562 -0.738116 -1.695518 O -3.370202 0.466350 -1.708374 N -4.800043 -1.301956 -1.816106 H -4.931457 -2.242953 -1.505463 C -5.958819 -0.469840 -1.928368 H -6.767091 -1.131326 -1.646192 H -5.835195 0.430128 -1.327658 H -6.075788 -0.175886 -2.985044 NMA-30water-NPT-pos-1_04893 FINAL SINGLE POINT ENERGY -248.233995373297 Magnitude (Debye) : 3.86864 C -2.365542 -1.686707 -1.548054 H -1.580444 -1.233331 -2.087668 H -2.584458 -2.728683 -1.875817 H -2.121643 -1.894041 -0.485314 C -3.559949 -0.732270 -1.688755 O -3.372200 0.471033 -1.711396 N -4.803157 -1.300572 -1.815599 H -4.928139 -2.255572 -1.482805 C -5.959371 -0.467495 -1.932161 H -6.769247 -1.139957 -1.639799 H -5.844615 0.419571 -1.327889 H -6.078679 -0.190323 -2.986915 NMA-30water-NPT-pos-1_04894 FINAL SINGLE POINT ENERGY -248.234322224308 Magnitude (Debye) : 3.83612 C -2.363780 -1.689283 -1.548819 H -1.573855 -1.219936 -2.096495 H -2.576188 -2.728697 -1.885771 H -2.130715 -1.868853 -0.483835 C -3.553921 -0.728278 -1.681795 O -3.374280 0.476427 -1.714656 N -4.804598 -1.299263 -1.814855 H -4.924390 -2.264549 -1.462313 C -5.960379 -0.465562 -1.936388 H -6.773769 -1.142311 -1.632799 H -5.856532 0.410583 -1.325884 H -6.082169 -0.203235 -2.985910 NMA-30water-NPT-pos-1_04895 FINAL SINGLE POINT ENERGY -248.235014279283 Magnitude (Debye) : 3.82734 C -2.363279 -1.692598 -1.548870 H -1.561508 -1.206849 -2.105373 H -2.567903 -2.720480 -1.897454 H -2.138693 -1.837984 -0.485564 C -3.548753 -0.726130 -1.674809 O -3.376409 0.482421 -1.718128 N -4.804251 -1.298355 -1.813727 H -4.919932 -2.264659 -1.445792 C -5.962012 -0.464411 -1.940819 H -6.779010 -1.137229 -1.626204 H -5.870371 0.405339 -1.320939 H -6.086433 -0.213428 -2.984114 NMA-30water-NPT-pos-1_04896 FINAL SINGLE POINT ENERGY -248.235849180892 Magnitude (Debye) : 3.83916 C -2.363632 -1.696029 -1.548593 H -1.548170 -1.196913 -2.111085 H -2.560061 -2.706058 -1.910338 H -2.144670 -1.803419 -0.488784 C -3.544631 -0.725629 -1.667975 O -3.378561 0.488817 -1.721779 N -4.802073 -1.297928 -1.812144 H -4.914870 -2.254203 -1.433960 C -5.964293 -0.464202 -1.945146 H -6.784129 -1.124766 -1.620694 H -5.885539 0.404514 -1.313392 H -6.091554 -0.219835 -2.983744 NMA-30water-NPT-pos-1_04897 FINAL SINGLE POINT ENERGY -248.236315168078 Magnitude (Debye) : 3.86680 C -2.364458 -1.698875 -1.548305 H -1.537870 -1.192322 -2.111191 H -2.553389 -2.689117 -1.924259 H -2.147850 -1.767308 -0.491356 C -3.541659 -0.726437 -1.661470 O -3.380712 0.495352 -1.725569 N -4.798093 -1.297798 -1.810125 H -4.909649 -2.235187 -1.426253 C -5.967102 -0.464849 -1.949059 H -6.789237 -1.106250 -1.616524 H -5.901405 0.407171 -1.304739 H -6.097417 -0.221739 -2.986281 NMA-30water-NPT-pos-1_04898 FINAL SINGLE POINT ENERGY -248.235938598449 Magnitude (Debye) : 3.90571 C -2.365471 -1.700494 -1.548155 H -1.532994 -1.194065 -2.104650 H -2.548722 -2.674069 -1.939238 H -2.147751 -1.731769 -0.491604 C -3.539876 -0.728135 -1.655475 O -3.382839 0.501739 -1.729454 N -4.792415 -1.297541 -1.807788 H -4.905002 -2.212983 -1.420829 C -5.970215 -0.466076 -1.952334 H -6.795305 -1.084057 -1.613549 H -5.917252 0.411371 -1.297165 H -6.103647 -0.218933 -2.991801 NMA-30water-NPT-pos-1_04899 FINAL SINGLE POINT ENERGY -248.234885475162 Magnitude (Debye) : 3.95342 C -2.366524 -1.700455 -1.548096 H -1.533989 -1.201782 -2.091968 H -2.546735 -2.664541 -1.955027 H -2.144367 -1.698813 -0.489051 C -3.539262 -0.730261 -1.650160 O -3.384925 0.507697 -1.733389 N -4.785225 -1.296610 -1.805317 H -4.901803 -2.194933 -1.414997 C -5.973367 -0.467515 -1.954897 H -6.803768 -1.061122 -1.611372 H -5.932262 0.415092 -1.292813 H -6.109640 -0.211774 -2.998902 NMA-30water-NPT-pos-1_04900 FINAL SINGLE POINT ENERGY -248.233765108805 Magnitude (Debye) : 4.00885 C -2.367631 -1.698656 -1.547927 H -1.539324 -1.213811 -2.075128 H -2.547681 -2.661891 -1.970580 H -2.138201 -1.670327 -0.484547 C -3.539738 -0.732349 -1.645674 O -3.386958 0.512972 -1.737330 N -4.776802 -1.294573 -1.802883 H -4.900715 -2.187167 -1.406468 C -5.976319 -0.468822 -1.956803 H -6.815824 -1.040235 -1.609638 H -5.945551 0.416939 -1.293148 H -6.114679 -0.201091 -3.005291 NMA-30water-NPT-pos-1_04901 FINAL SINGLE POINT ENERGY -248.232497133656 Magnitude (Debye) : 4.06899 C -2.368965 -1.695341 -1.547379 H -1.545692 -1.227427 -2.057332 H -2.551309 -2.664761 -1.983893 H -2.130148 -1.648018 -0.479754 C -3.541156 -0.733958 -1.642135 O -3.388928 0.517354 -1.741238 N -4.767543 -1.291385 -1.800521 H -4.901685 -2.190861 -1.394986 C -5.978919 -0.469775 -1.958167 H -6.831635 -1.023346 -1.608355 H -5.956268 0.416515 -1.298595 H -6.118096 -0.187995 -3.008680 NMA-30water-NPT-pos-1_04902 FINAL SINGLE POINT ENERGY -248.230561864532 Magnitude (Debye) : 4.12761 C -2.370803 -1.690983 -1.546195 H -1.548814 -1.239441 -2.042360 H -2.557009 -2.670006 -1.992476 H -2.121279 -1.633279 -0.476364 C -3.543306 -0.734685 -1.639618 O -3.390834 0.520686 -1.745084 N -4.757959 -1.287442 -1.798109 H -4.903757 -2.201577 -1.382710 C -5.981137 -0.470319 -1.959091 H -6.849890 -1.011223 -1.608052 H -5.963695 0.414469 -1.308452 H -6.119400 -0.173666 -3.007577 NMA-30water-NPT-pos-1_04903 FINAL SINGLE POINT ENERGY -248.228491406933 Magnitude (Debye) : 4.17780 C -2.373382 -1.686079 -1.544209 H -1.545164 -1.247266 -2.033388 H -2.564062 -2.674190 -1.994132 H -2.112614 -1.627010 -0.475475 C -3.545911 -0.734190 -1.638155 O -3.392679 0.522869 -1.748852 N -4.748636 -1.283346 -1.795463 H -4.905461 -2.212442 -1.372843 C -5.983037 -0.470550 -1.959634 H -6.868074 -1.003615 -1.609626 H -5.967336 0.412303 -1.321036 H -6.118349 -0.159171 -3.001734 NMA-30water-NPT-pos-1_04904 FINAL SINGLE POINT ENERGY -248.227433498267 Magnitude (Debye) : 4.21426 C -2.376724 -1.680962 -1.541428 H -1.534032 -1.250037 -2.031700 H -2.571837 -2.674744 -1.987585 H -2.104935 -1.629496 -0.477291 C -3.548651 -0.732211 -1.637736 O -3.394467 0.523878 -1.752539 N -4.740160 -1.279639 -1.792448 H -4.905405 -2.217684 -1.368036 C -5.984711 -0.470658 -1.959797 H -6.883266 -0.999720 -1.613976 H -5.966960 0.411927 -1.334062 H -6.114946 -0.145327 -2.992242 NMA-30water-NPT-pos-1_04905 FINAL SINGLE POINT ENERGY -248.227826928036 Magnitude (Debye) : 4.23342 C -2.380567 -1.675727 -1.538040 H -1.518246 -1.248864 -2.036265 H -2.579931 -2.670559 -1.972769 H -2.098676 -1.640359 -0.481107 C -3.551193 -0.728597 -1.638310 O -3.396194 0.523764 -1.756155 N -4.733049 -1.276658 -1.789024 H -4.902666 -2.214412 -1.369578 C -5.986196 -0.470833 -1.959528 H -6.893027 -0.998663 -1.621632 H -5.962615 0.414967 -1.345233 H -6.109392 -0.132640 -2.981268 NMA-30water-NPT-pos-1_04906 FINAL SINGLE POINT ENERGY -248.229207430749 Magnitude (Debye) : 4.23259 C -2.384474 -1.670274 -1.534321 H -1.502774 -1.245999 -2.044535 H -2.588254 -2.662181 -1.950853 H -2.093914 -1.658613 -0.485512 C -3.553231 -0.723329 -1.639794 O -3.397843 0.522667 -1.759722 N -4.727698 -1.274476 -1.785259 H -4.896989 -2.203132 -1.377196 C -5.987436 -0.471176 -1.958727 H -6.896019 -0.999818 -1.632553 H -5.954631 0.421994 -1.352881 H -6.101988 -0.121335 -2.971460 NMA-30water-NPT-pos-1_04907 FINAL SINGLE POINT ENERGY -248.230706145817 Magnitude (Debye) : 4.21086 C -2.388005 -1.664406 -1.530523 H -1.492548 -1.243731 -2.053672 H -2.597072 -2.651681 -1.924064 H -2.090464 -1.682765 -0.488790 C -3.554545 -0.716551 -1.642078 O -3.399388 0.520816 -1.763274 N -4.724345 -1.272893 -1.781318 H -4.888861 -2.187750 -1.389120 C -5.988274 -0.471631 -1.957292 H -6.892323 -1.002983 -1.646084 H -5.943626 0.432087 -1.356383 H -6.093035 -0.111516 -2.965112 NMA-30water-NPT-pos-1_04908 FINAL SINGLE POINT ENERGY -248.231869358206 Magnitude (Debye) : 4.17129 C -2.390835 -1.657920 -1.526789 H -1.490966 -1.243698 -2.061407 H -2.606955 -2.642121 -1.895276 H -2.088055 -1.710959 -0.489497 C -3.555034 -0.708572 -1.645036 O -3.400794 0.518524 -1.766859 N -4.723061 -1.271473 -1.777442 H -4.879411 -2.174917 -1.402440 C -5.988477 -0.471989 -1.955183 H -6.883422 -1.008418 -1.661071 H -5.930502 0.443033 -1.356122 H -6.082769 -0.103374 -2.963364 NMA-30water-NPT-pos-1_04909 FINAL SINGLE POINT ENERGY -248.233078415311 Magnitude (Debye) : 4.12132 C -2.392801 -1.650715 -1.523125 H -1.499258 -1.246641 -2.066466 H -2.618569 -2.636450 -1.867388 H -2.086534 -1.741089 -0.487020 C -3.554736 -0.699862 -1.648526 O -3.402023 0.516174 -1.770537 N -4.723775 -1.269708 -1.773870 H -4.869965 -2.171752 -1.414139 C -5.987770 -0.471939 -1.952466 H -6.871819 -1.016710 -1.676101 H -5.916378 0.452072 -1.353063 H -6.071345 -0.097331 -2.965823 NMA-30water-NPT-pos-1_04910 FINAL SINGLE POINT ENERGY -248.234695654575 Magnitude (Debye) : 4.06918 C -2.393937 -1.642908 -1.519410 H -1.516325 -1.252365 -2.068756 H -2.632339 -2.636117 -1.842664 H -2.085967 -1.770904 -0.481842 C -3.553808 -0.691011 -1.652391 O -3.403029 0.514194 -1.774376 N -4.726338 -1.267312 -1.770727 H -4.861300 -2.181785 -1.422728 C -5.985907 -0.471175 -1.949310 H -6.860255 -1.028414 -1.689839 H -5.902472 0.456780 -1.348244 H -6.058906 -0.093974 -2.970829 NMA-30water-NPT-pos-1_04911 FINAL SINGLE POINT ENERGY -248.235768490718 Magnitude (Debye) : 4.02032 C -2.394484 -1.634886 -1.515429 H -1.538829 -1.259798 -2.069463 H -2.648159 -2.640213 -1.822382 H -2.086607 -1.798121 -0.475341 C -3.552494 -0.682665 -1.656465 O -3.403770 0.513016 -1.778448 N -4.730559 -1.264436 -1.767959 H -4.853300 -2.202184 -1.429139 C -5.982755 -0.469511 -1.945930 H -6.850688 -1.043512 -1.701362 H -5.889958 0.455726 -1.342366 H -6.045661 -0.093836 -2.976164 NMA-30water-NPT-pos-1_04912 FINAL SINGLE POINT ENERGY -248.235362471637 Magnitude (Debye) : 3.97829 C -2.394872 -1.627255 -1.510916 H -1.561669 -1.267199 -2.070903 H -2.665357 -2.645838 -1.806954 H -2.088724 -1.820590 -0.469224 C -3.551083 -0.675442 -1.660582 O -3.404213 0.513029 -1.782827 N -4.736195 -1.261554 -1.765400 H -4.845434 -2.225532 -1.435789 C -5.978359 -0.466962 -1.942528 H -6.843556 -1.060978 -1.710342 H -5.879831 0.448820 -1.335569 H -6.031938 -0.097142 -2.979827 NMA-30water-NPT-pos-1_04913 FINAL SINGLE POINT ENERGY -248.234239986305 Magnitude (Debye) : 3.94724 C -2.395606 -1.620661 -1.505629 H -1.579320 -1.272712 -2.075825 H -2.682915 -2.649411 -1.796294 H -2.092426 -1.836498 -0.464893 C -3.549872 -0.669843 -1.664591 O -3.404342 0.514526 -1.787575 N -4.742920 -1.259169 -1.762884 H -4.837430 -2.244048 -1.444949 C -5.972941 -0.463760 -1.939264 H -6.837808 -1.078779 -1.716959 H -5.872816 0.437331 -1.327371 H -6.018178 -0.103631 -2.980575 NMA-30water-NPT-pos-1_04914 FINAL SINGLE POINT ENERGY -248.233947211351 Magnitude (Debye) : 3.93201 C -2.397072 -1.615592 -1.499475 H -1.588043 -1.275236 -2.085974 H -2.699777 -2.647986 -1.790137 H -2.097528 -1.844560 -0.462957 C -3.549127 -0.666177 -1.668365 O -3.404161 0.517655 -1.792745 N -4.750325 -1.257611 -1.760308 H -4.829527 -2.252550 -1.457831 C -5.966829 -0.460289 -1.936239 H -6.831666 -1.094397 -1.721644 H -5.869327 0.423598 -1.316790 H -6.004891 -0.112504 -2.978177 NMA-30water-NPT-pos-1_04915 FINAL SINGLE POINT ENERGY -248.234955422749 Magnitude (Debye) : 3.93659 C -2.399365 -1.612237 -1.492635 H -1.587737 -1.275097 -2.100691 H -2.715081 -2.640059 -1.788192 H -2.103507 -1.844147 -0.462980 C -3.549049 -0.664504 -1.671815 O -3.403693 0.522391 -1.798362 N -4.757935 -1.256954 -1.757640 H -4.822383 -2.249570 -1.474422 C -5.960366 -0.456974 -1.933495 H -6.823568 -1.105548 -1.724824 H -5.869482 0.410373 -1.302711 H -5.992599 -0.122469 -2.973386 NMA-30water-NPT-pos-1_04916 FINAL SINGLE POINT ENERGY -248.236211153363 Magnitude (Debye) : 3.96306 C -2.402300 -1.610481 -1.485559 H -1.581706 -1.273854 -2.116889 H -2.728303 -2.625864 -1.790198 H -2.109560 -1.835340 -0.463501 C -3.549769 -0.664641 -1.674889 O -3.402977 0.528535 -1.804431 N -4.765252 -1.257001 -1.754912 H -4.816907 -2.237611 -1.493601 C -5.953835 -0.454151 -1.930993 H -6.812867 -1.110784 -1.726769 H -5.873191 0.399894 -1.284467 H -5.981777 -0.131901 -2.967672 NMA-30water-NPT-pos-1_04917 FINAL SINGLE POINT ENERGY -248.236455720786 Magnitude (Debye) : 4.01171 C -2.405564 -1.609989 -1.478825 H -1.574623 -1.273398 -2.130455 H -2.739326 -2.607316 -1.795909 H -2.114770 -1.818847 -0.462391 C -3.551353 -0.666195 -1.677581 O -3.402072 0.535744 -1.810934 N -4.771804 -1.257302 -1.752208 H -4.814057 -2.222876 -1.513418 C -5.947442 -0.451960 -1.928616 H -6.800133 -1.109810 -1.727557 H -5.880234 0.393072 -1.262443 H -5.972811 -0.139083 -2.962729 NMA-30water-NPT-pos-1_04918 FINAL SINGLE POINT ENERGY -248.235696485469 Magnitude (Debye) : 4.08129 C -2.408865 -1.610326 -1.472954 H -1.570518 -1.275156 -2.137813 H -2.748404 -2.587636 -1.805051 H -2.118379 -1.795818 -0.457608 C -3.553814 -0.668632 -1.679919 O -3.401054 0.543577 -1.817841 N -4.777184 -1.257270 -1.749634 H -4.814644 -2.213653 -1.531664 C -5.941317 -0.450304 -1.926200 H -6.787115 -1.103519 -1.727102 H -5.890253 0.389266 -1.238282 H -5.965964 -0.142502 -2.959836 NMA-30water-NPT-pos-1_04919 FINAL SINGLE POINT ENERGY -248.235064716198 Magnitude (Debye) : 4.16733 C -2.411997 -1.611068 -1.468265 H -1.571740 -1.279719 -2.136831 H -2.755997 -2.570593 -1.817194 H -2.120109 -1.767600 -0.448175 C -3.557110 -0.671356 -1.681956 O -3.400001 0.551553 -1.825109 N -4.781086 -1.256455 -1.747248 H -4.819123 -2.216386 -1.546843 C -5.935533 -0.448903 -1.923600 H -6.776360 -1.093725 -1.725241 H -5.902688 0.386815 -1.214504 H -5.961350 -0.141124 -2.959293 NMA-30water-NPT-pos-1_04920 FINAL SINGLE POINT ENERGY -248.234833227718 Magnitude (Debye) : 4.25978 C -2.414875 -1.611899 -1.464809 H -1.578632 -1.286791 -2.127148 H -2.762463 -2.559400 -1.831519 H -2.120372 -1.735589 -0.434891 C -3.561145 -0.673787 -1.683760 O -3.398994 0.559197 -1.832689 N -4.783327 -1.254857 -1.745014 H -4.827460 -2.231276 -1.558963 C -5.930157 -0.447395 -1.920743 H -6.770505 -1.082602 -1.721881 H -5.916736 0.383909 -1.193753 H -5.958937 -0.134546 -2.960225 NMA-30water-NPT-pos-1_04921 FINAL SINGLE POINT ENERGY -248.234151303768 Magnitude (Debye) : 4.34455 C -2.417561 -1.612686 -1.462399 H -1.589524 -1.295254 -2.110219 H -2.767740 -2.555654 -1.846577 H -2.120213 -1.701260 -0.420207 C -3.565770 -0.675417 -1.685400 O -3.398109 0.566086 -1.840531 N -4.783865 -1.252935 -1.742826 H -4.839098 -2.252077 -1.569220 C -5.925310 -0.445470 -1.917651 H -6.771313 -1.071929 -1.717192 H -5.931398 0.379314 -1.178074 H -5.958568 -0.122996 -2.960883 NMA-30water-NPT-pos-1_04922 FINAL SINGLE POINT ENERGY -248.232631549641 Magnitude (Debye) : 4.40911 C -2.420291 -1.613484 -1.460696 H -1.600931 -1.303324 -2.089132 H -2.771245 -2.558924 -1.860262 H -2.120998 -1.666229 -0.407309 C -3.570773 -0.675853 -1.686947 O -3.397418 0.571868 -1.848588 N -4.782799 -1.251296 -1.740582 H -4.853029 -2.270330 -1.578963 C -5.921202 -0.442966 -1.914404 H -6.778879 -1.062480 -1.711746 H -5.945593 0.372764 -1.168449 H -5.959995 -0.107190 -2.959262 NMA-30water-NPT-pos-1_04923 FINAL SINGLE POINT ENERGY -248.231012730481 Magnitude (Debye) : 4.44636 C -2.423429 -1.614462 -1.459334 H -1.608282 -1.308901 -2.067980 H -2.772072 -2.567215 -1.870128 H -2.124016 -1.632232 -0.398962 C -3.575893 -0.674835 -1.688466 O -3.396984 0.576283 -1.856816 N -4.780359 -1.250405 -1.738236 H -4.867985 -2.279427 -1.589010 C -5.918120 -0.439902 -1.911103 H -6.791486 -1.053937 -1.706494 H -5.958281 0.365034 -1.164604 H -5.962910 -0.088120 -2.953756 NMA-30water-NPT-pos-1_04924 FINAL SINGLE POINT ENERGY -248.230426749982 Magnitude (Debye) : 4.45494 C -2.427320 -1.615779 -1.458045 H -1.607540 -1.310222 -2.050531 H -2.769356 -2.577916 -1.873938 H -2.130154 -1.600963 -0.396666 C -3.580822 -0.672242 -1.690014 O -3.396851 0.579168 -1.865172 N -4.776859 -1.250442 -1.735800 H -4.882654 -2.276383 -1.599519 C -5.916349 -0.436451 -1.907841 H -6.806247 -1.045338 -1.702553 H -5.968575 0.357790 -1.165068 H -5.966962 -0.066840 -2.943623 NMA-30water-NPT-pos-1_04925 FINAL SINGLE POINT ENERGY -248.231157356282 Magnitude (Debye) : 4.43818 C -2.432100 -1.617466 -1.456783 H -1.597351 -1.306669 -2.038607 H -2.762587 -2.588693 -1.870140 H -2.139711 -1.573876 -0.400274 C -3.585237 -0.668096 -1.691644 O -3.397043 0.580457 -1.873617 N -4.772662 -1.251277 -1.733336 H -4.895931 -2.262230 -1.610091 C -5.916092 -0.432865 -1.904681 H -6.820109 -1.035720 -1.700917 H -5.975810 0.353189 -1.167505 H -5.971771 -0.044287 -2.929200 NMA-30water-NPT-pos-1_04926 FINAL SINGLE POINT ENERGY -248.232169206627 Magnitude (Debye) : 4.40329 C -2.437593 -1.619368 -1.455765 H -1.580095 -1.299154 -2.031416 H -2.751789 -2.598072 -1.858163 H -2.152367 -1.552010 -0.408006 C -3.588842 -0.662548 -1.693412 O -3.397569 0.580181 -1.882119 N -4.768134 -1.252481 -1.730945 H -4.907165 -2.241916 -1.619910 C -5.917431 -0.429387 -1.901635 H -6.830725 -1.024590 -1.702232 H -5.979567 0.353225 -1.169361 H -5.976955 -0.021162 -2.911869 NMA-30water-NPT-pos-1_04927 FINAL SINGLE POINT ENERGY -248.232460933916 Magnitude (Debye) : 4.36022 C -2.443394 -1.621185 -1.455357 H -1.560744 -1.289675 -2.026471 H -2.737574 -2.605731 -1.838476 H -2.167284 -1.535892 -0.416844 C -3.591407 -0.655878 -1.695371 O -3.398420 0.578459 -1.890661 N -4.763614 -1.253393 -1.728752 H -4.916313 -2.223381 -1.627941 C -5.920312 -0.426163 -1.898642 H -6.836967 -1.012135 -1.706659 H -5.979637 0.358924 -1.168699 H -5.982134 0.002093 -2.893747 NMA-30water-NPT-pos-1_04928 FINAL SINGLE POINT ENERGY -248.232421270012 Magnitude (Debye) : 4.31824 C -2.449036 -1.622540 -1.455903 H -1.544635 -1.280487 -2.021102 H -2.721063 -2.612508 -1.812466 H -2.183372 -1.525533 -0.423325 C -3.592794 -0.648482 -1.697570 O -3.399570 0.575495 -1.899245 N -4.759401 -1.253337 -1.726872 H -4.923716 -2.214675 -1.633272 C -5.924558 -0.423177 -1.895564 H -6.839123 -0.999236 -1.713855 H -5.975989 0.369757 -1.164864 H -5.986931 0.025205 -2.877130 NMA-30water-NPT-pos-1_04929 FINAL SINGLE POINT ENERGY -248.232862594421 Magnitude (Debye) : 4.28050 C -2.454111 -1.623066 -1.457573 H -1.535778 -1.273440 -2.013459 H -2.703696 -2.620068 -1.782128 H -2.199632 -1.520545 -0.424676 C -3.592965 -0.640861 -1.700042 O -3.400972 0.571569 -1.907888 N -4.755787 -1.251960 -1.725384 H -4.929375 -2.219341 -1.635534 C -5.929880 -0.420237 -1.892235 H -6.838808 -0.987344 -1.723037 H -5.968789 0.383667 -1.158567 H -5.990963 0.047857 -2.863808 NMA-30water-NPT-pos-1_04930 FINAL SINGLE POINT ENERGY -248.233466239966 Magnitude (Debye) : 4.24223 C -2.458332 -1.622478 -1.460287 H -1.536090 -1.269659 -2.002852 H -2.686920 -2.630128 -1.749614 H -2.215466 -1.520310 -0.419894 C -3.591978 -0.633593 -1.702797 O -3.402561 0.567025 -1.916627 N -4.753088 -1.249415 -1.724308 H -4.932370 -2.233916 -1.635036 C -5.935907 -0.417027 -1.888533 H -6.838526 -0.978180 -1.733147 H -5.958478 0.397732 -1.151361 H -5.993859 0.069468 -2.854537 NMA-30water-NPT-pos-1_04931 FINAL SINGLE POINT ENERGY -248.233700353756 Magnitude (Debye) : 4.19666 C -2.461575 -1.620667 -1.463722 H -1.545161 -1.269411 -1.989785 H -2.671900 -2.643420 -1.716794 H -2.230748 -1.524111 -0.410145 C -3.589972 -0.627302 -1.705817 O -3.404260 0.562258 -1.925512 N -4.751600 -1.246180 -1.723635 H -4.931245 -2.250554 -1.632466 C -5.942252 -0.413216 -1.884428 H -6.840807 -0.973226 -1.743109 H -5.945803 0.409065 -1.144897 H -5.995320 0.089090 -2.848923 NMA-30water-NPT-pos-1_04932 FINAL SINGLE POINT ENERGY -248.233515302400 Magnitude (Debye) : 4.14235 C -2.463908 -1.617769 -1.467371 H -1.560237 -1.272062 -1.975889 H -2.659356 -2.658943 -1.685063 H -2.245642 -1.531130 -0.398206 C -3.587156 -0.622598 -1.709065 O -3.405980 0.557672 -1.934604 N -4.751532 -1.242738 -1.723345 H -4.924878 -2.261581 -1.628503 C -5.948595 -0.408568 -1.879986 H -6.847097 -0.973090 -1.752074 H -5.931778 0.415566 -1.140297 H -5.995193 0.105544 -2.845753 NMA-30water-NPT-pos-1_04933 FINAL SINGLE POINT ENERGY -248.233225995702 Magnitude (Debye) : 4.08541 C -2.465589 -1.614152 -1.470642 H -1.576492 -1.276161 -1.963722 H -2.649634 -2.674114 -1.655476 H -2.260305 -1.540396 -0.387342 C -3.583782 -0.620006 -1.712491 O -3.407632 0.553643 -1.943957 N -4.752951 -1.239384 -1.723424 H -4.913018 -2.262246 -1.623602 C -5.954746 -0.403041 -1.875336 H -6.856993 -0.977095 -1.759548 H -5.917554 0.416372 -1.137781 H -5.993515 0.117700 -2.843551 NMA-30water-NPT-pos-1_04934 FINAL SINGLE POINT ENERGY -248.233160886723 Magnitude (Debye) : 4.03700 C -2.466989 -1.610309 -1.472968 H -1.588075 -1.279818 -1.956197 H -2.642876 -2.685734 -1.629018 H -2.274665 -1.550752 -0.380232 C -3.580124 -0.619886 -1.716049 O -3.409123 0.550457 -1.953609 N -4.755779 -1.236166 -1.723868 H -4.896386 -2.251621 -1.617911 C -5.960646 -0.396809 -1.870641 H -6.868380 -0.983409 -1.765323 H -5.904268 0.412019 -1.136541 H -5.990510 0.124788 -2.841112 NMA-30water-NPT-pos-1_04935 FINAL SINGLE POINT ENERGY -248.233536959761 Magnitude (Debye) : 4.00953 C -2.468417 -1.606699 -1.473939 H -1.590306 -1.281527 -1.955439 H -2.639178 -2.691169 -1.606764 H -2.288332 -1.560913 -0.378281 C -3.576459 -0.622367 -1.719725 O -3.410374 0.548271 -1.963577 N -4.759816 -1.232884 -1.724687 H -4.876555 -2.232685 -1.611224 C -5.966316 -0.390219 -1.866080 H -6.878398 -0.989682 -1.769329 H -5.892911 0.404314 -1.134866 H -5.986555 0.126622 -2.837831 NMA-30water-NPT-pos-1_04936 FINAL SINGLE POINT ENERGY -248.234101297120 Magnitude (Debye) : 4.01343 C -2.469912 -1.603598 -1.473436 H -1.582158 -1.281048 -1.961549 H -2.638659 -2.689185 -1.589878 H -2.300611 -1.569567 -0.381332 C -3.573065 -0.627310 -1.723546 O -3.411325 0.547090 -1.973853 N -4.764782 -1.229139 -1.725916 H -4.855654 -2.211796 -1.602938 C -5.971796 -0.383699 -1.861819 H -6.884565 -0.993798 -1.771512 H -5.884239 0.395849 -1.130580 H -5.982118 0.123689 -2.833837 NMA-30water-NPT-pos-1_04937 FINAL SINGLE POINT ENERGY -248.234417222128 Magnitude (Debye) : 4.05372 C -2.471198 -1.601049 -1.471661 H -1.566851 -1.279560 -1.972348 H -2.641474 -2.680306 -1.579488 H -2.310588 -1.575513 -0.387697 C -3.570202 -0.634317 -1.727586 O -3.411937 0.546768 -1.984408 N -4.770375 -1.224472 -1.727600 H -4.835891 -2.196683 -1.592154 C -5.977087 -0.377642 -1.857966 H -6.885557 -0.994439 -1.771774 H -5.878784 0.389145 -1.121828 H -5.977696 0.117102 -2.829891 NMA-30water-NPT-pos-1_04938 FINAL SINGLE POINT ENERGY -248.234456663736 Magnitude (Debye) : 4.12632 C -2.471824 -1.598912 -1.469027 H -1.549955 -1.278907 -1.984444 H -2.647796 -2.666737 -1.576525 H -2.317271 -1.577803 -0.394560 C -3.568103 -0.642787 -1.731955 O -3.412189 0.547049 -1.995197 N -4.776311 -1.218655 -1.729762 H -4.819054 -2.192440 -1.578121 C -5.982119 -0.372291 -1.854521 H -6.881569 -0.991374 -1.769973 H -5.876922 0.385689 -1.107980 H -5.973755 0.108415 -2.827111 NMA-30water-NPT-pos-1_04939 FINAL SINGLE POINT ENERGY -248.234099734263 Magnitude (Debye) : 4.21728 C -2.471372 -1.596961 -1.465997 H -1.536843 -1.280694 -1.994608 H -2.657753 -2.651832 -1.581552 H -2.319786 -1.575868 -0.398794 C -3.566954 -0.651998 -1.736773 O -3.412072 0.547609 -2.006168 N -4.782346 -1.211921 -1.732359 H -4.806405 -2.198042 -1.560857 C -5.986732 -0.367667 -1.851366 H -6.874302 -0.985506 -1.765946 H -5.878959 0.385421 -1.090140 H -5.970713 0.099325 -2.826521 NMA-30water-NPT-pos-1_04940 FINAL SINGLE POINT ENERGY -248.233315522650 Magnitude (Debye) : 4.30790 C -2.469576 -1.594991 -1.462936 H -1.531131 -1.285794 -2.000644 H -2.671312 -2.639054 -1.594586 H -2.317594 -1.569625 -0.398120 C -3.566880 -0.661203 -1.742152 O -3.411585 0.548108 -2.017265 N -4.788261 -1.204895 -1.735276 H -4.798938 -2.207210 -1.541304 C -5.990702 -0.363592 -1.848322 H -6.866582 -0.978636 -1.759555 H -5.885108 0.387009 -1.070882 H -5.968948 0.091329 -2.828575 NMA-30water-NPT-pos-1_04941 FINAL SINGLE POINT ENERGY -248.232763075231 Magnitude (Debye) : 4.38209 C -2.466382 -1.592918 -1.460016 H -1.534091 -1.294225 -2.001722 H -2.688078 -2.630631 -1.614939 H -2.310689 -1.559522 -0.392123 C -3.567929 -0.669699 -1.748170 O -3.410738 0.548231 -2.028436 N -4.793867 -1.198280 -1.738361 H -4.797512 -2.212522 -1.520854 C -5.993805 -0.359781 -1.845238 H -6.861535 -0.972903 -1.750767 H -5.895382 0.388673 -1.053344 H -5.968827 0.085461 -2.832830 NMA-30water-NPT-pos-1_04942 FINAL SINGLE POINT ENERGY -248.232986030447 Magnitude (Debye) : 4.43014 C -2.461972 -1.590844 -1.457200 H -1.544542 -1.305182 -1.998463 H -2.707111 -2.626583 -1.641094 H -2.299637 -1.546511 -0.382489 C -3.570058 -0.676891 -1.754864 O -3.409541 0.547717 -2.039631 N -4.799009 -1.192612 -1.741474 H -4.802718 -2.208695 -1.500747 C -5.995905 -0.355980 -1.842053 H -6.861380 -0.969944 -1.739763 H -5.909479 0.389010 -1.040236 H -5.970713 0.082204 -2.837975 NMA-30water-NPT-pos-1_04943 FINAL SINGLE POINT ENERGY -248.233651026108 Magnitude (Debye) : 4.44851 C -2.456765 -1.589040 -1.454300 H -1.558961 -1.317147 -1.992910 H -2.726907 -2.624847 -1.670757 H -2.285471 -1.531913 -0.372262 C -3.573130 -0.682317 -1.762214 O -3.408005 0.546369 -2.050798 N -4.803581 -1.188157 -1.744519 H -4.814727 -2.193854 -1.481672 C -5.997032 -0.352075 -1.838804 H -6.866407 -0.970157 -1.727042 H -5.926753 0.387512 -1.033130 H -5.974944 0.081593 -2.842207 NMA-30water-NPT-pos-1_04944 FINAL SINGLE POINT ENERGY -248.233998262371 Magnitude (Debye) : 4.43872 C -2.451373 -1.587839 -1.451077 H -1.572085 -1.328125 -1.988219 H -2.745635 -2.622421 -1.701144 H -2.269451 -1.517217 -0.364635 C -3.576926 -0.685677 -1.770158 O -3.406141 0.544065 -2.061895 N -4.807534 -1.184890 -1.747458 H -4.833260 -2.169696 -1.463533 C -5.997403 -0.348140 -1.835607 H -6.874830 -0.972578 -1.713444 H -5.946276 0.384756 -1.032117 H -5.981779 0.083412 -2.843799 NMA-30water-NPT-pos-1_04945 FINAL SINGLE POINT ENERGY -248.233871408020 Magnitude (Debye) : 4.40672 C -2.446450 -1.587514 -1.447367 H -1.578516 -1.336166 -1.987756 H -2.761509 -2.616701 -1.729424 H -2.252827 -1.503855 -0.361908 C -3.581181 -0.686837 -1.778589 O -3.403967 0.540761 -2.072897 N -4.810879 -1.182524 -1.750328 H -4.857679 -2.141128 -1.445317 C -5.997353 -0.344397 -1.832626 H -6.883649 -0.975455 -1.700028 H -5.966963 0.382301 -1.035847 H -5.991352 0.087389 -2.841606 NMA-30water-NPT-pos-1_04946 FINAL SINGLE POINT ENERGY -248.233861110110 Magnitude (Debye) : 4.36226 C -2.442470 -1.588160 -1.443219 H -1.575252 -1.340093 -1.993542 H -2.773131 -2.606385 -1.753157 H -2.236620 -1.493020 -0.364894 C -3.585613 -0.685826 -1.787369 O -3.401507 0.536488 -2.083800 N -4.813672 -1.180600 -1.753229 H -4.887148 -2.114977 -1.425237 C -5.997250 -0.341123 -1.830030 H -6.889867 -0.977068 -1.687867 H -5.987709 0.382282 -1.041967 H -6.003634 0.093334 -2.835390 NMA-30water-NPT-pos-1_04947 FINAL SINGLE POINT ENERGY -248.234376692584 Magnitude (Debye) : 4.31570 C -2.439548 -1.589647 -1.438976 H -1.563474 -1.339987 -2.005041 H -2.779702 -2.591828 -1.770627 H -2.221482 -1.485528 -0.372764 C -3.589958 -0.682835 -1.796332 O -3.398793 0.531349 -2.094633 N -4.816003 -1.178695 -1.756268 H -4.920663 -2.097074 -1.401528 C -5.997400 -0.338550 -1.827944 H -6.891432 -0.976349 -1.677836 H -6.007503 0.386676 -1.047976 H -6.018430 0.101202 -2.825897 NMA-30water-NPT-pos-1_04948 FINAL SINGLE POINT ENERGY -248.234731614166 Magnitude (Debye) : 4.27249 C -2.437478 -1.591640 -1.435210 H -1.547808 -1.336967 -2.019464 H -2.781134 -2.575039 -1.781039 H -2.207646 -1.481755 -0.383246 C -3.593975 -0.678199 -1.805278 O -3.395851 0.525520 -2.105442 N -4.817998 -1.176681 -1.759463 H -4.956747 -2.088741 -1.373826 C -5.998000 -0.336762 -1.826382 H -6.887715 -0.973161 -1.670458 H -6.025456 0.396426 -1.052244 H -6.035386 0.111062 -2.814652 NMA-30water-NPT-pos-1_04949 FINAL SINGLE POINT ENERGY -248.233943915796 Magnitude (Debye) : 4.23008 C -2.435925 -1.593680 -1.432540 H -1.533859 -1.332523 -2.033252 H -2.778055 -2.559406 -1.784572 H -2.194998 -1.481649 -0.393223 C -3.597463 -0.672382 -1.813981 O -3.392702 0.519244 -2.116295 N -4.819839 -1.174781 -1.762690 H -4.993064 -2.086018 -1.343903 C -5.999121 -0.335638 -1.825240 H -6.879626 -0.968333 -1.665825 H -6.040769 0.410876 -1.054658 H -6.054014 0.122983 -2.803523 NMA-30water-NPT-pos-1_04950 FINAL SINGLE POINT ENERGY -248.232182870912 Magnitude (Debye) : 4.18107 C -2.434586 -1.595277 -1.431454 H -1.526115 -1.327957 -2.043440 H -2.771652 -2.549054 -1.782215 H -2.183291 -1.484856 -0.399730 C -3.600270 -0.665951 -1.822196 O -3.389360 0.512823 -2.127269 N -4.821747 -1.173368 -1.765744 H -5.026592 -2.082594 -1.314853 C -6.000728 -0.334868 -1.824352 H -6.869421 -0.963491 -1.663603 H -6.052716 0.427924 -1.056461 H -6.073717 0.136831 -2.794131 NMA-30water-NPT-pos-1_04951 FINAL SINGLE POINT ENERGY -248.230862403495 Magnitude (Debye) : 4.11930 C -2.433269 -1.596009 -1.432183 H -1.527011 -1.324112 -2.048324 H -2.763274 -2.547687 -1.775306 H -2.172457 -1.490892 -0.401105 C -3.602302 -0.659538 -1.829677 O -3.385828 0.506598 -2.138446 N -4.823930 -1.172725 -1.768443 H -5.054321 -2.073240 -1.289637 C -6.002710 -0.334025 -1.823587 H -6.860143 -0.960659 -1.663140 H -6.060692 0.444797 -1.059441 H -6.093799 0.152069 -2.787346 NMA-30water-NPT-pos-1_04952 FINAL SINGLE POINT ENERGY -248.231113653443 Magnitude (Debye) : 4.04435 C -2.431937 -1.595650 -1.434679 H -1.536699 -1.321284 -2.047681 H -2.753874 -2.557075 -1.764898 H -2.162843 -1.499278 -0.397702 C -3.603522 -0.653791 -1.836185 O -3.382100 0.500918 -2.149899 N -4.826516 -1.172918 -1.770692 H -5.073926 -2.055528 -1.270061 C -6.004940 -0.332694 -1.822910 H -6.854642 -0.961580 -1.663676 H -6.064296 0.458947 -1.065015 H -6.113472 0.167672 -2.783108 NMA-30water-NPT-pos-1_04953 FINAL SINGLE POINT ENERGY -248.232583766822 Magnitude (Debye) : 3.96306 C -2.430733 -1.594259 -1.438659 H -1.553076 -1.319182 -2.042798 H -2.743642 -2.576005 -1.751353 H -2.155204 -1.509534 -0.391687 C -3.603947 -0.649306 -1.841517 O -3.378158 0.496092 -2.161683 N -4.829524 -1.173780 -1.772515 H -5.084212 -2.030225 -1.256282 C -6.007356 -0.330595 -1.822393 H -6.854441 -0.966927 -1.664607 H -6.063408 0.468732 -1.073623 H -6.131904 0.182244 -2.780669 NMA-30water-NPT-pos-1_04954 FINAL SINGLE POINT ENERGY -248.233693084744 Magnitude (Debye) : 3.88908 C -2.429978 -1.592182 -1.443677 H -1.571993 -1.316944 -2.036372 H -2.732119 -2.600551 -1.734522 H -2.150462 -1.521079 -0.386081 C -3.603650 -0.646552 -1.845529 O -3.373987 0.492346 -2.173824 N -4.832859 -1.174922 -1.774065 H -5.085349 -2.001167 -1.246574 C -6.010015 -0.327674 -1.822180 H -6.859086 -0.975827 -1.665646 H -6.058214 0.473758 -1.084483 H -6.148312 0.194295 -2.779073 NMA-30water-NPT-pos-1_04955 FINAL SINGLE POINT ENERGY -248.233598139078 Magnitude (Debye) : 3.83968 C -2.430104 -1.589931 -1.449211 H -1.588025 -1.313316 -2.032009 H -2.718692 -2.625529 -1.714325 H -2.149376 -1.533125 -0.383649 C -3.602753 -0.645809 -1.848164 O -3.369586 0.489781 -2.186317 N -4.836332 -1.175800 -1.775616 H -5.078821 -1.974589 -1.237457 C -6.013080 -0.324112 -1.822448 H -6.866465 -0.986098 -1.666789 H -6.049184 0.474903 -1.095713 H -6.162057 0.202569 -2.777628 NMA-30water-NPT-pos-1_04956 FINAL SINGLE POINT ENERGY -248.233397703911 Magnitude (Debye) : 3.83062 C -2.431488 -1.588021 -1.454794 H -1.596242 -1.307161 -2.033001 H -2.703048 -2.646142 -1.691241 H -2.152289 -1.544650 -0.386087 C -3.601400 -0.647113 -1.849472 O -3.364981 0.488350 -2.199120 N -4.839717 -1.175859 -1.777485 H -5.066804 -1.957116 -1.224754 C -6.016733 -0.320258 -1.823373 H -6.873829 -0.995031 -1.668129 H -6.036987 0.473995 -1.104786 H -6.172713 0.206311 -2.776199 NMA-30water-NPT-pos-1_04957 FINAL SINGLE POINT ENERGY -248.234466566968 Magnitude (Debye) : 3.86778 C -2.434251 -1.586805 -1.460165 H -1.594608 -1.298216 -2.040657 H -2.685387 -2.659114 -1.666451 H -2.158986 -1.554440 -0.393622 C -3.599731 -0.650262 -1.849602 O -3.360213 0.487863 -2.212146 N -4.842838 -1.174795 -1.779862 H -5.050987 -1.952237 -1.205987 C -6.021087 -0.316507 -1.825061 H -6.878850 -1.000246 -1.669676 H -6.022374 0.473090 -1.109328 H -6.180079 0.205419 -2.775272 NMA-30water-NPT-pos-1_04958 FINAL SINGLE POINT ENERGY -248.235919222267 Magnitude (Debye) : 3.94303 C -2.438148 -1.586384 -1.465354 H -1.585160 -1.287507 -2.053473 H -2.666437 -2.663253 -1.641724 H -2.168698 -1.561176 -0.404970 C -3.597860 -0.654850 -1.848795 O -3.355340 0.488022 -2.225265 N -4.845616 -1.172736 -1.782655 H -5.031870 -1.957810 -1.182503 C -6.026121 -0.313173 -1.827499 H -6.880304 -1.000285 -1.671251 H -6.006113 0.473519 -1.108080 H -6.184161 0.200440 -2.775827 NMA-30water-NPT-pos-1_04959 FINAL SINGLE POINT ENERGY -248.235970175177 Magnitude (Debye) : 4.03822 C -2.442684 -1.586619 -1.470603 H -1.572742 -1.276948 -2.068018 H -2.647364 -2.659613 -1.619169 H -2.180231 -1.563560 -0.417624 C -3.595874 -0.660336 -1.847358 O -3.350425 0.488464 -2.238318 N -4.848031 -1.170130 -1.785539 H -5.009388 -1.967532 -1.158854 C -6.031671 -0.310393 -1.830526 H -6.878362 -0.994904 -1.672459 H -5.989001 0.475214 -1.101558 H -6.185121 0.192427 -2.779045 NMA-30water-NPT-pos-1_04960 FINAL SINGLE POINT ENERGY -248.234286740871 Magnitude (Debye) : 4.13363 C -2.447306 -1.587199 -1.476201 H -1.562601 -1.268529 -2.080615 H -2.629607 -2.651316 -1.600906 H -2.192222 -1.560459 -0.428545 C -3.593852 -0.666123 -1.845640 O -3.345535 0.488815 -2.251127 N -4.850046 -1.167486 -1.788140 H -4.983939 -1.974652 -1.140182 C -6.037433 -0.308102 -1.833878 H -6.874570 -0.985120 -1.672726 H -5.971925 0.476811 -1.091966 H -6.183209 0.182650 -2.785884 NMA-30water-NPT-pos-1_04961 FINAL SINGLE POINT ENERGY -248.232157099520 Magnitude (Debye) : 4.21372 C -2.451540 -1.587735 -1.482330 H -1.558623 -1.263681 -2.088556 H -2.614639 -2.642837 -1.588710 H -2.203485 -1.551067 -0.435221 C -3.591864 -0.671627 -1.844002 O -3.340729 0.488730 -2.263512 N -4.851579 -1.165173 -1.790183 H -4.956751 -1.974563 -1.130134 C -6.042997 -0.306092 -1.837289 H -6.871504 -0.972968 -1.671382 H -5.955847 0.476464 -1.082368 H -6.178684 0.172255 -2.796624 NMA-30water-NPT-pos-1_04962 FINAL SINGLE POINT ENERGY -248.231051434003 Magnitude (Debye) : 4.26888 C -2.455059 -1.587878 -1.488967 H -1.562592 -1.263006 -2.090598 H -2.603674 -2.638598 -1.583669 H -2.213320 -1.535099 -0.436745 C -3.589988 -0.676324 -1.842791 O -3.336052 0.487919 -2.275302 N -4.852510 -1.163356 -1.791545 H -4.929673 -1.965733 -1.129984 C -6.047921 -0.304118 -1.840583 H -6.872005 -0.960889 -1.667835 H -5.941698 0.472794 -1.075634 H -6.171782 0.161990 -2.810586 NMA-30water-NPT-pos-1_04963 FINAL SINGLE POINT ENERGY -248.231149979826 Magnitude (Debye) : 4.29572 C -2.457717 -1.587467 -1.495860 H -1.573994 -1.266217 -2.087097 H -2.597413 -2.641126 -1.585974 H -2.221637 -1.512953 -0.434266 C -3.588309 -0.679785 -1.842324 O -3.331531 0.486168 -2.286350 N -4.852709 -1.161971 -1.792272 H -4.904820 -1.949885 -1.138391 C -6.051837 -0.302019 -1.843725 H -6.878055 -0.950819 -1.661823 H -5.930229 0.465538 -1.073617 H -6.162771 0.152135 -2.826185 NMA-30water-NPT-pos-1_04964 FINAL SINGLE POINT ENERGY -248.231176539830 Magnitude (Debye) : 4.29667 C -2.459578 -1.586613 -1.502579 H -1.590040 -1.272171 -2.079977 H -2.595976 -2.649847 -1.594929 H -2.228821 -1.485768 -0.430505 C -3.586925 -0.681699 -1.842871 O -3.327189 0.483345 -2.296544 N -4.852079 -1.160741 -1.792582 H -4.884215 -1.931847 -1.151474 C -6.054565 -0.299821 -1.846800 H -6.889747 -0.943356 -1.653649 H -5.921904 0.455777 -1.076727 H -6.152027 0.142629 -2.841351 NMA-30water-NPT-pos-1_04965 FINAL SINGLE POINT ENERGY -248.230230415639 Magnitude (Debye) : 4.27929 C -2.460915 -1.585668 -1.508616 H -1.606010 -1.279040 -2.072493 H -2.599007 -2.661472 -1.609163 H -2.235435 -1.455307 -0.428650 C -3.585934 -0.681882 -1.844649 O -3.323042 0.479403 -2.305816 N -4.850582 -1.159244 -1.792817 H -4.869483 -1.918537 -1.163631 C -6.056137 -0.297757 -1.849972 H -6.905068 -0.937627 -1.644239 H -5.916839 0.445796 -1.083919 H -6.140093 0.133314 -2.854132 NMA-30water-NPT-pos-1_04966 FINAL SINGLE POINT ENERGY -248.229335178273 Magnitude (Debye) : 4.25292 C -2.462125 -1.585058 -1.513514 H -1.616404 -1.284754 -2.068450 H -2.605877 -2.671620 -1.626932 H -2.241950 -1.423676 -0.431267 C -3.585415 -0.680292 -1.847800 O -3.319106 0.474381 -2.314143 N -4.848246 -1.157105 -1.793277 H -4.861612 -1.916140 -1.169857 C -6.056725 -0.296190 -1.853415 H -6.920688 -0.931918 -1.634943 H -5.914828 0.438596 -1.093111 H -6.127655 0.124146 -2.863230 NMA-30water-NPT-pos-1_04967 FINAL SINGLE POINT ENERGY -248.229935428889 Magnitude (Debye) : 4.22446 C -2.463547 -1.585100 -1.517018 H -1.617192 -1.287820 -2.070711 H -2.615847 -2.676498 -1.646409 H -2.248558 -1.393009 -0.439602 C -3.585395 -0.677036 -1.852379 O -3.315385 0.468405 -2.321542 N -4.845162 -1.154261 -1.794013 H -4.860910 -1.926235 -1.168896 C -6.056527 -0.295484 -1.857241 H -6.933180 -0.924588 -1.627179 H -5.915477 0.437027 -1.102059 H -6.115476 0.115333 -2.868329 NMA-30water-NPT-pos-1_04968 FINAL SINGLE POINT ENERGY -248.231582583587 Magnitude (Debye) : 4.19610 C -2.465261 -1.585869 -1.519206 H -1.608104 -1.288107 -2.079700 H -2.628179 -2.673944 -1.665909 H -2.255106 -1.365181 -0.453307 C -3.585846 -0.672377 -1.858344 O -3.311875 0.461689 -2.328072 N -4.841469 -1.151042 -1.794758 H -4.867060 -1.944583 -1.164109 C -6.055667 -0.295864 -1.861433 H -6.940034 -0.914741 -1.622102 H -5.918405 0.442752 -1.109446 H -6.104302 0.107360 -2.870168 NMA-30water-NPT-pos-1_04969 FINAL SINGLE POINT ENERGY -248.232796709539 Magnitude (Debye) : 4.16682 C -2.467063 -1.587179 -1.520481 H -1.592855 -1.286882 -2.093236 H -2.642238 -2.663832 -1.684059 H -2.261106 -1.341607 -0.470500 C -3.586686 -0.666724 -1.865564 O -3.308554 0.454533 -2.333829 N -4.837355 -1.147960 -1.795114 H -4.879149 -1.964072 -1.160937 C -6.054147 -0.297334 -1.865813 H -6.940245 -0.902528 -1.620371 H -5.923386 0.455536 -1.115620 H -6.094780 0.100910 -2.870331 NMA-30water-NPT-pos-1_04970 FINAL SINGLE POINT ENERGY -248.232927626240 Magnitude (Debye) : 4.13525 C -2.468618 -1.588661 -1.521430 H -1.577059 -1.286049 -2.107848 H -2.657585 -2.648076 -1.699907 H -2.265838 -1.323134 -0.488125 C -3.587792 -0.660612 -1.873822 O -3.305387 0.447320 -2.338946 N -4.833045 -1.145451 -1.794751 H -4.895752 -1.978395 -1.163947 C -6.051841 -0.299663 -1.870109 H -6.934500 -0.889185 -1.622038 H -5.930310 0.473370 -1.122410 H -6.087377 0.096672 -2.870749 NMA-30water-NPT-pos-1_04971 FINAL SINGLE POINT ENERGY -248.232456956630 Magnitude (Debye) : 4.09924 C -2.469627 -1.589862 -1.522630 H -1.565831 -1.287318 -2.120295 H -2.674043 -2.630251 -1.712972 H -2.268529 -1.310088 -0.502678 C -3.589022 -0.654666 -1.882830 O -3.302323 0.440488 -2.343588 N -4.828778 -1.143735 -1.793502 H -4.915163 -1.983983 -1.175437 C -6.048527 -0.302458 -1.874078 H -6.925052 -0.876845 -1.626570 H -5.939014 0.493314 -1.132197 H -6.082346 0.095056 -2.873040 NMA-30water-NPT-pos-1_04972 FINAL SINGLE POINT ENERGY -248.232280936567 Magnitude (Debye) : 4.05843 C -2.469915 -1.590345 -1.524507 H -1.562446 -1.291758 -2.128437 H -2.691676 -2.614718 -1.723170 H -2.268601 -1.302501 -0.511264 C -3.590242 -0.649547 -1.892254 O -3.299305 0.434505 -2.347937 N -4.824776 -1.142789 -1.791385 H -4.935685 -1.980576 -1.195184 C -6.043963 -0.305253 -1.877623 H -6.915120 -0.868083 -1.633034 H -5.949148 0.512510 -1.146861 H -6.079725 0.095947 -2.877927 NMA-30water-NPT-pos-1_04973 FINAL SINGLE POINT ENERGY -248.232745461963 Magnitude (Debye) : 4.01646 C -2.469466 -1.589806 -1.527246 H -1.567900 -1.299676 -2.131535 H -2.710581 -2.605176 -1.730561 H -2.265919 -1.300438 -0.512630 C -3.591344 -0.645885 -1.901751 O -3.296287 0.429815 -2.352182 N -4.821230 -1.142339 -1.788589 H -4.955977 -1.971297 -1.220624 C -6.037994 -0.307630 -1.880837 H -6.907749 -0.865141 -1.640461 H -5.960155 0.528917 -1.167120 H -6.079372 0.098599 -2.885054 NMA-30water-NPT-pos-1_04974 FINAL SINGLE POINT ENERGY -248.233394402575 Magnitude (Debye) : 3.98309 C -2.468440 -1.588180 -1.530773 H -1.580850 -1.310628 -2.130332 H -2.730539 -2.603157 -1.735024 H -2.260879 -1.304170 -0.507635 C -3.592239 -0.644190 -1.911006 O -3.293249 0.426784 -2.356493 N -4.818262 -1.141906 -1.785439 H -4.975340 -1.962221 -1.247402 C -6.030673 -0.309319 -1.883953 H -6.904387 -0.869032 -1.648283 H -5.971332 0.541679 -1.192304 H -6.081004 0.101763 -2.893273 NMA-30water-NPT-pos-1_04975 FINAL SINGLE POINT ENERGY -248.233743335039 Magnitude (Debye) : 3.97265 C -2.467186 -1.585699 -1.534792 H -1.597711 -1.323496 -2.127022 H -2.750749 -2.607422 -1.736118 H -2.254309 -1.314064 -0.498843 C -3.592845 -0.644772 -1.919770 O -3.290203 0.425636 -2.360990 N -4.815926 -1.140940 -1.782294 H -4.993714 -1.960539 -1.270825 C -6.022296 -0.310272 -1.887267 H -6.904092 -0.879056 -1.656535 H -5.981936 0.551174 -1.220488 H -6.084216 0.103967 -2.901242 NMA-30water-NPT-pos-1_04976 FINAL SINGLE POINT ENERGY -248.233707626913 Magnitude (Debye) : 3.99704 C -2.466205 -1.582822 -1.538869 H -1.613186 -1.336705 -2.124940 H -2.769881 -2.614735 -1.733276 H -2.247204 -1.330265 -0.489551 C -3.593051 -0.647687 -1.927882 O -3.287194 0.426420 -2.365717 N -4.814232 -1.139091 -1.779368 H -5.011034 -1.970812 -1.288280 C -6.013333 -0.310635 -1.891064 H -6.904020 -0.893098 -1.665667 H -5.991287 0.558771 -1.248902 H -6.088486 0.103848 -2.907981 NMA-30water-NPT-pos-1_04977 FINAL SINGLE POINT ENERGY -248.233488780009 Magnitude (Debye) : 4.05807 C -2.466010 -1.580092 -1.542551 H -1.621764 -1.348713 -2.127586 H -2.786424 -2.621392 -1.726165 H -2.240464 -1.352411 -0.482768 C -3.592716 -0.652727 -1.935277 O -3.284299 0.429001 -2.370637 N -4.813206 -1.136444 -1.776612 H -5.026352 -1.991762 -1.300854 C -6.004295 -0.310661 -1.895562 H -6.900810 -0.908459 -1.676135 H -5.998861 0.566260 -1.274597 H -6.093206 0.100411 -2.913228 NMA-30water-NPT-pos-1_04978 FINAL SINGLE POINT ENERGY -248.233352533826 Magnitude (Debye) : 4.14671 C -2.466906 -1.577974 -1.545549 H -1.620218 -1.358711 -2.136933 H -2.799084 -2.624530 -1.714962 H -2.234687 -1.379509 -0.480497 C -3.591684 -0.659451 -1.941975 O -3.281619 0.433088 -2.375647 N -4.812888 -1.133441 -1.773794 H -5.037826 -2.017242 -1.312199 C -5.995619 -0.310586 -1.900877 H -6.891909 -0.922698 -1.688061 H -6.004316 0.575006 -1.295230 H -6.097722 0.093188 -2.917513 NMA-30water-NPT-pos-1_04979 FINAL SINGLE POINT ENERGY -248.233398225343 Magnitude (Debye) : 4.24862 C -2.468815 -1.576758 -1.547864 H -1.609496 -1.367010 -2.152095 H -2.807087 -2.622864 -1.700435 H -2.230063 -1.409973 -0.483349 C -3.589815 -0.667262 -1.948059 O -3.279263 0.438283 -2.380595 N -4.813260 -1.130607 -1.770675 H -5.043624 -2.040101 -1.326036 C -5.987607 -0.310525 -1.906996 H -6.876353 -0.934178 -1.701078 H -6.007454 0.585188 -1.309690 H -6.101380 0.082281 -2.922005 NMA-30water-NPT-pos-1_04980 FINAL SINGLE POINT ENERGY -248.233261350311 Magnitude (Debye) : 4.34921 C -2.471314 -1.576555 -1.549766 H -1.594135 -1.374721 -2.169705 H -2.810348 -2.616933 -1.683874 H -2.226360 -1.441774 -0.490474 C -3.587031 -0.675485 -1.953647 O -3.277335 0.444143 -2.385312 N -4.814183 -1.128320 -1.767117 H -5.042707 -2.055176 -1.344623 C -5.980400 -0.310431 -1.913799 H -6.855025 -0.942341 -1.714347 H -6.008157 0.595576 -1.318267 H -6.103560 0.068274 -2.928174 NMA-30water-NPT-pos-1_04981 FINAL SINGLE POINT ENERGY -248.232589022071 Magnitude (Debye) : 4.43567 C -2.473844 -1.577339 -1.551659 H -1.579791 -1.383058 -2.185626 H -2.809512 -2.608993 -1.666935 H -2.223004 -1.472661 -0.499793 C -3.583339 -0.683448 -1.958858 O -3.275918 0.450224 -2.389636 N -4.815391 -1.126729 -1.763113 H -5.035122 -2.060505 -1.368419 C -5.973995 -0.310120 -1.921117 H -6.830533 -0.947761 -1.726675 H -6.006360 0.604043 -1.322314 H -6.103708 0.052062 -2.937346 NMA-30water-NPT-pos-1_04982 FINAL SINGLE POINT ENERGY -248.231404379943 Magnitude (Debye) : 4.49864 C -2.475892 -1.579008 -1.553919 H -1.571061 -1.392848 -2.196493 H -2.805830 -2.602502 -1.651398 H -2.219255 -1.500428 -0.508609 C -3.578853 -0.690538 -1.963805 O -3.275082 0.456125 -2.393428 N -4.816518 -1.125723 -1.758775 H -5.022003 -2.057656 -1.396273 C -5.968289 -0.309345 -1.928810 H -6.806686 -0.951904 -1.736733 H -6.002084 0.608433 -1.323655 H -6.101359 0.034611 -2.950245 NMA-30water-NPT-pos-1_04983 FINAL SINGLE POINT ENERGY -248.230189073633 Magnitude (Debye) : 4.53427 C -2.477097 -1.581454 -1.556789 H -1.570436 -1.404387 -2.200469 H -2.800817 -2.601082 -1.638882 H -2.214481 -1.523171 -0.514541 C -3.573777 -0.696239 -1.968572 O -3.274870 0.461506 -2.396587 N -4.817142 -1.124951 -1.754310 H -5.005395 -2.051569 -1.425817 C -5.963148 -0.307902 -1.936814 H -6.787456 -0.956501 -1.743361 H -5.995473 0.607354 -1.324020 H -6.096159 0.016768 -2.966688 NMA-30water-NPT-pos-1_04984 FINAL SINGLE POINT ENERGY -248.229705956892 Magnitude (Debye) : 4.54465 C -2.477294 -1.584652 -1.560306 H -1.577994 -1.417460 -2.197468 H -2.795752 -2.607090 -1.630563 H -2.208449 -1.539482 -0.516447 C -3.568364 -0.700162 -1.973217 O -3.275307 0.466097 -2.399047 N -4.816847 -1.123906 -1.749963 H -4.987789 -2.049346 -1.454235 C -5.958495 -0.305735 -1.945144 H -6.775610 -0.962582 -1.745915 H -5.986810 0.600639 -1.324639 H -6.087911 -0.000836 -2.985558 NMA-30water-NPT-pos-1_04985 FINAL SINGLE POINT ENERGY -248.230305480409 Magnitude (Debye) : 4.53503 C -2.476539 -1.588729 -1.564271 H -1.591370 -1.431400 -2.189162 H -2.791273 -2.620484 -1.627003 H -2.201482 -1.548550 -0.514865 C -3.562874 -0.702059 -1.977752 O -3.276385 0.469710 -2.400771 N -4.815292 -1.122160 -1.745918 H -4.971307 -2.057005 -1.479529 C -5.954360 -0.303017 -1.953855 H -6.771658 -0.969677 -1.744520 H -5.976502 0.589472 -1.326034 H -6.076616 -0.017755 -3.005105 NMA-30water-NPT-pos-1_04986 FINAL SINGLE POINT ENERGY -248.231166679176 Magnitude (Debye) : 4.50925 C -2.475107 -1.593946 -1.568292 H -1.605979 -1.445193 -2.178825 H -2.787329 -2.638800 -1.628160 H -2.194391 -1.550173 -0.511694 C -3.557542 -0.701840 -1.982148 O -3.278068 0.472240 -2.401752 N -4.812281 -1.119654 -1.742220 H -4.956958 -2.075391 -1.501591 C -5.950869 -0.300139 -1.963007 H -6.773879 -0.975821 -1.740066 H -5.965038 0.576184 -1.328012 H -6.062524 -0.033625 -3.023433 NMA-30water-NPT-pos-1_04987 FINAL SINGLE POINT ENERGY -248.231419599215 Magnitude (Debye) : 4.46853 C -2.473418 -1.600594 -1.571894 H -1.615930 -1.457682 -2.170661 H -2.783468 -2.658241 -1.633516 H -2.188205 -1.544717 -0.509361 C -3.552546 -0.699582 -1.986327 O -3.280292 0.473675 -2.402009 N -4.807764 -1.116758 -1.738793 H -4.944657 -2.099315 -1.521885 C -5.948165 -0.297600 -1.972616 H -6.779324 -0.978378 -1.733934 H -5.952928 0.563713 -1.329921 H -6.046124 -0.048065 -3.039013 NMA-30water-NPT-pos-1_04988 FINAL SINGLE POINT ENERGY -248.231789783860 Magnitude (Debye) : 4.41432 C -2.471865 -1.608859 -1.574700 H -1.616163 -1.467930 -2.168303 H -2.779205 -2.675088 -1.642246 H -2.183858 -1.533017 -0.509970 C -3.548006 -0.695523 -1.990180 O -3.282969 0.474093 -2.401591 N -4.801797 -1.114023 -1.735539 H -4.933855 -2.120992 -1.542125 C -5.946322 -0.295860 -1.982622 H -6.785038 -0.975076 -1.727628 H -5.940628 0.554748 -1.331179 H -6.028100 -0.060620 -3.051054 NMA-30water-NPT-pos-1_04989 FINAL SINGLE POINT ENERGY -248.233358900289 Magnitude (Debye) : 4.35026 C -2.470589 -1.618715 -1.576617 H -1.605134 -1.475634 -2.172941 H -2.774279 -2.686750 -1.653378 H -2.181933 -1.516249 -0.514716 C -3.543970 -0.690046 -1.993569 O -3.285991 0.473659 -2.400570 N -4.794506 -1.111904 -1.732397 H -4.924048 -2.133956 -1.563324 C -5.945287 -0.295207 -1.992845 H -6.788931 -0.964714 -1.722450 H -5.928501 0.550867 -1.331874 H -6.009241 -0.070781 -3.059677 NMA-30water-NPT-pos-1_04990 FINAL SINGLE POINT ENERGY -248.235774686323 Magnitude (Debye) : 4.28114 C -2.469392 -1.629897 -1.577903 H -1.585809 -1.481263 -2.182676 H -2.768769 -2.692315 -1.665930 H -2.182549 -1.495777 -0.523648 C -3.540429 -0.683646 -1.996349 O -3.289237 0.472617 -2.399047 N -4.786074 -1.110620 -1.729364 H -4.914970 -2.135016 -1.585614 C -5.944871 -0.295693 -2.002989 H -6.790225 -0.947475 -1.719286 H -5.916818 0.552101 -1.333095 H -5.990346 -0.078037 -3.065848 NMA-30water-NPT-pos-1_04991 FINAL SINGLE POINT ENERGY -248.237580991835 Magnitude (Debye) : 4.21093 C -2.467874 -1.641931 -1.579050 H -1.563886 -1.485782 -2.193786 H -2.763140 -2.692704 -1.679009 H -2.185377 -1.473014 -0.535713 C -3.537334 -0.676898 -1.998378 O -3.292587 0.471264 -2.397144 N -4.776742 -1.110124 -1.726484 H -4.906635 -2.124781 -1.608436 C -5.944763 -0.297147 -2.012701 H -6.789590 -0.924913 -1.718478 H -5.905790 0.557197 -1.336707 H -5.972140 -0.081982 -3.071058 NMA-30water-NPT-pos-1_04992 FINAL SINGLE POINT ENERGY -248.237663502581 Magnitude (Debye) : 4.14279 C -2.465649 -1.654210 -1.580596 H -1.545106 -1.490235 -2.202576 H -2.758215 -2.690480 -1.691882 H -2.189777 -1.449328 -0.549076 C -3.534612 -0.670406 -1.999539 O -3.295930 0.469933 -2.395002 N -4.766803 -1.110112 -1.723826 H -4.899366 -2.107602 -1.630812 C -5.944565 -0.299246 -2.021673 H -6.788988 -0.899687 -1.719804 H -5.895598 0.564347 -1.344719 H -5.955226 -0.082441 -3.076799 NMA-30water-NPT-pos-1_04993 FINAL SINGLE POINT ENERGY -248.236261073741 Magnitude (Debye) : 4.08110 C -2.462462 -1.666083 -1.582982 H -1.533531 -1.495451 -2.206541 H -2.755026 -2.689184 -1.703982 H -2.195014 -1.426021 -0.561685 C -3.532170 -0.664749 -1.999752 O -3.299175 0.468951 -2.392767 N -4.756586 -1.110091 -1.721467 H -4.893769 -2.090786 -1.651660 C -5.943854 -0.301607 -2.029728 H -6.791088 -0.874957 -1.722631 H -5.886376 0.571936 -1.358613 H -5.940075 -0.079593 -3.083983 NMA-30water-NPT-pos-1_04994 FINAL SINGLE POINT ENERGY -248.234824010032 Magnitude (Debye) : 4.03235 C -2.458236 -1.676965 -1.586460 H -1.530930 -1.501907 -2.204755 H -2.754505 -2.692112 -1.714825 H -2.200481 -1.404390 -0.571929 C -3.529895 -0.660418 -1.998981 O -3.302244 0.468604 -2.390573 N -4.746449 -1.109553 -1.719453 H -4.890497 -2.082117 -1.670161 C -5.942262 -0.303895 -2.036852 H -6.798153 -0.853483 -1.726286 H -5.878194 0.579032 -1.378907 H -5.927045 -0.074043 -3.092595 NMA-30water-NPT-pos-1_04995 FINAL SINGLE POINT ENERGY -248.234337023423 Magnitude (Debye) : 4.00251 C -2.453091 -1.686460 -1.591063 H -1.536653 -1.509661 -2.197919 H -2.757097 -2.700871 -1.723852 H -2.205841 -1.385815 -0.579115 C -3.527638 -0.657767 -1.997242 O -3.305072 0.469102 -2.388520 N -4.736780 -1.108274 -1.717776 H -4.889715 -2.085670 -1.686003 C -5.939572 -0.305911 -2.043154 H -6.810746 -0.836734 -1.730514 H -5.871032 0.585575 -1.405006 H -5.916401 -0.066800 -3.101776 NMA-30water-NPT-pos-1_04996 FINAL SINGLE POINT ENERGY -248.233828559183 Magnitude (Debye) : 3.99344 C -2.447352 -1.694430 -1.596607 H -1.547675 -1.518331 -2.188303 H -2.762487 -2.714548 -1.730339 H -2.211013 -1.371771 -0.583533 C -3.525212 -0.656975 -1.994610 O -3.307604 0.470549 -2.386662 N -4.728002 -1.106496 -1.716387 H -4.890653 -2.099095 -1.699257 C -5.935770 -0.307627 -2.048794 H -6.827083 -0.824571 -1.735708 H -5.864783 0.592319 -1.435321 H -5.908307 -0.059154 -3.110263 NMA-30water-NPT-pos-1_04997 FINAL SINGLE POINT ENERGY -248.232114230008 Magnitude (Debye) : 4.00278 C -2.441537 -1.700970 -1.602732 H -1.558933 -1.527129 -2.179464 H -2.769667 -2.730138 -1.733500 H -2.216029 -1.363681 -0.586132 C -3.522406 -0.658025 -1.991213 O -3.309795 0.472931 -2.385003 N -4.720536 -1.104791 -1.715217 H -4.891839 -2.115488 -1.710021 C -5.931001 -0.309138 -2.053933 H -6.843603 -0.815711 -1.742675 H -5.859272 0.600534 -1.467613 H -5.902785 -0.052487 -3.116948 NMA-30water-NPT-pos-1_04998 FINAL SINGLE POINT ENERGY -248.229942407890 Magnitude (Debye) : 4.02618 C -2.436246 -1.706304 -1.609002 H -1.564523 -1.535087 -2.175427 H -2.777292 -2.743871 -1.732754 H -2.220851 -1.362679 -0.588025 C -3.519012 -0.660718 -1.987227 O -3.311611 0.476118 -2.383500 N -4.714728 -1.103743 -1.714207 H -4.891783 -2.127605 -1.718233 C -5.925479 -0.310569 -2.058699 H -6.856323 -0.808560 -1.752146 H -5.854300 0.611446 -1.499528 H -5.899676 -0.048078 -3.121319 NMA-30water-NPT-pos-1_04999 FINAL SINGLE POINT ENERGY -248.229177724545 Magnitude (Debye) : 4.05854 C -2.431953 -1.710651 -1.615053 H -1.560122 -1.541525 -2.179074 H -2.784082 -2.752574 -1.727958 H -2.225229 -1.369384 -0.590067 C -3.514867 -0.664703 -1.982860 O -3.313039 0.479886 -2.382073 N -4.710795 -1.103740 -1.713311 H -4.889544 -2.130757 -1.723733 C -5.919395 -0.311977 -2.063163 H -6.862126 -0.801891 -1.764361 H -5.849693 0.625558 -1.529152 H -5.898623 -0.046942 -3.123650 NMA-30water-NPT-pos-1_05000 FINAL SINGLE POINT ENERGY -248.230331881339 Magnitude (Debye) : 4.09454 C -2.428780 -1.714133 -1.620751 H -1.545489 -1.546520 -2.190543 H -2.789136 -2.754528 -1.719519 H -2.228642 -1.383768 -0.592590 C -3.509888 -0.669535 -1.978337 O -3.314082 0.483944 -2.380623 N -4.708801 -1.104890 -1.712497 H -4.884971 -2.123880 -1.726378 C -5.912865 -0.313293 -2.067338 H -6.859563 -0.795198 -1.778877 H -5.845342 0.642170 -1.555376 H -5.899097 -0.049730 -3.124954 NMA-30water-NPT-pos-1_05001 FINAL SINGLE POINT ENERGY -248.231923283952 Magnitude (Debye) : 4.12943 C -2.426467 -1.716748 -1.626215 H -1.524719 -1.550917 -2.207107 H -2.792131 -2.749834 -1.708372 H -2.230339 -1.405148 -0.595339 C -3.504110 -0.674729 -1.973874 O -3.314762 0.487974 -2.379049 N -4.708648 -1.107010 -1.711748 H -4.878747 -2.109698 -1.726116 C -5.905916 -0.314315 -2.071209 H -6.849163 -0.788795 -1.794572 H -5.841201 0.659421 -1.577888 H -5.900450 -0.056701 -3.126705 NMA-30water-NPT-pos-1_05002 FINAL SINGLE POINT ENERGY -248.232421689786 Magnitude (Debye) : 4.16025 C -2.424546 -1.718399 -1.631688 H -1.503932 -1.555827 -2.224701 H -2.793397 -2.740374 -1.695848 H -2.229458 -1.432288 -0.597594 C -3.497689 -0.679811 -1.969663 O -3.315113 0.491658 -2.377258 N -4.710090 -1.109652 -1.711060 H -4.872278 -2.094299 -1.723011 C -5.898488 -0.314761 -2.074774 H -6.833327 -0.783732 -1.809782 H -5.837249 0.674869 -1.596900 H -5.901972 -0.067765 -3.130396 NMA-30water-NPT-pos-1_05003 FINAL SINGLE POINT ENERGY -248.232001840582 Magnitude (Debye) : 4.18627 C -2.422539 -1.718953 -1.637390 H -1.488656 -1.562127 -2.239630 H -2.793847 -2.729373 -1.683498 H -2.225193 -1.463596 -0.598511 C -3.490883 -0.684354 -1.965856 O -3.315171 0.494706 -2.375174 N -4.712763 -1.112233 -1.710434 H -4.867301 -2.085414 -1.717196 C -5.890467 -0.314343 -2.078090 H -6.815734 -0.781497 -1.822583 H -5.833432 0.686274 -1.612802 H -5.902954 -0.082582 -3.137044 NMA-30water-NPT-pos-1_05004 FINAL SINGLE POINT ENERGY -248.232188690590 Magnitude (Debye) : 4.20698 C -2.420093 -1.718308 -1.643407 H -1.482382 -1.570213 -2.249522 H -2.794682 -2.720461 -1.672876 H -2.216959 -1.497361 -0.597584 C -3.484018 -0.688014 -1.962549 O -3.314960 0.496877 -2.372740 N -4.716251 -1.114304 -1.709874 H -4.865178 -2.088676 -1.708808 C -5.881761 -0.312864 -2.081284 H -6.800134 -0.783443 -1.831223 H -5.829629 0.692258 -1.625892 H -5.902750 -0.100657 -3.146807 NMA-30water-NPT-pos-1_05005 FINAL SINGLE POINT ENERGY -248.233470659254 Magnitude (Debye) : 4.21923 C -2.417031 -1.716476 -1.649648 H -1.486086 -1.579972 -2.253654 H -2.796913 -2.716333 -1.665359 H -2.204533 -1.531948 -0.595053 C -3.477445 -0.690546 -1.959777 O -3.314485 0.497993 -2.369917 N -4.720146 -1.115819 -1.709374 H -4.866260 -2.103777 -1.697996 C -5.872400 -0.310298 -2.084529 H -6.788809 -0.790046 -1.834590 H -5.825640 0.692682 -1.636240 H -5.900841 -0.121394 -3.158871 NMA-30water-NPT-pos-1_05006 FINAL SINGLE POINT ENERGY -248.234643823778 Magnitude (Debye) : 4.21782 C -2.413401 -1.713660 -1.655836 H -1.498156 -1.590836 -2.253026 H -2.800893 -2.717598 -1.662040 H -2.188121 -1.565899 -0.592018 C -3.471502 -0.691823 -1.957516 O -3.313729 0.497951 -2.366685 N -4.724067 -1.117141 -1.708907 H -4.869939 -2.124555 -1.685055 C -5.862601 -0.306842 -2.087999 H -6.781581 -0.800398 -1.832506 H -5.821208 0.688727 -1.643636 H -5.896879 -0.144074 -3.171668 NMA-30water-NPT-pos-1_05007 FINAL SINGLE POINT ENERGY -248.234519577287 Magnitude (Debye) : 4.19924 C -2.409481 -1.710253 -1.661537 H -1.514521 -1.601899 -2.250306 H -2.806198 -2.722599 -1.663692 H -2.168323 -1.597944 -0.590158 C -3.466487 -0.691841 -1.955683 O -3.312657 0.496731 -2.363042 N -4.727647 -1.118766 -1.708419 H -4.875237 -2.142922 -1.670501 C -5.852732 -0.302893 -2.091832 H -6.776134 -0.812346 -1.825663 H -5.816059 0.682648 -1.647665 H -5.890729 -0.167820 -3.183340 NMA-30water-NPT-pos-1_05008 FINAL SINGLE POINT ENERGY -248.233507730989 Magnitude (Debye) : 4.16403 C -2.405726 -1.706752 -1.666248 H -1.529345 -1.612091 -2.249423 H -2.811885 -2.728301 -1.670751 H -2.146009 -1.626984 -0.591192 C -3.462646 -0.690717 -1.954148 O -3.311234 0.494396 -2.359018 N -4.730541 -1.121058 -1.707843 H -4.881304 -2.152581 -1.654987 C -5.843206 -0.298936 -2.096103 H -6.769365 -0.823208 -1.815272 H -5.809950 0.677144 -1.647917 H -5.882471 -0.191567 -3.192269 NMA-30water-NPT-pos-1_05009 FINAL SINGLE POINT ENERGY -248.233168282375 Magnitude (Debye) : 4.11642 C -2.402605 -1.703629 -1.669545 H -1.536891 -1.620455 -2.254372 H -2.816941 -2.731595 -1.683304 H -2.122143 -1.652092 -0.596331 C -3.460161 -0.688680 -1.952751 O -3.309431 0.491085 -2.354668 N -4.732443 -1.124138 -1.707120 H -4.887620 -2.150701 -1.639140 C -5.834377 -0.295409 -2.100792 H -6.758767 -0.830567 -1.802682 H -5.802712 0.674439 -1.644330 H -5.872398 -0.214110 -3.197524 NMA-30water-NPT-pos-1_05010 FINAL SINGLE POINT ENERGY -248.234280147728 Magnitude (Debye) : 4.06344 C -2.400356 -1.701231 -1.671271 H -1.534375 -1.626428 -2.267301 H -2.820623 -2.730297 -1.701096 H -2.097598 -1.672554 -0.605895 C -3.459150 -0.686054 -1.951319 O -3.307240 0.487005 -2.350082 N -4.733113 -1.127859 -1.706218 H -4.894065 -2.138306 -1.623376 C -5.826479 -0.292586 -2.105768 H -6.743263 -0.832826 -1.789081 H -5.794268 0.675403 -1.637532 H -5.860986 -0.234189 -3.199126 NMA-30water-NPT-pos-1_05011 FINAL SINGLE POINT ENERGY -248.235668273556 Magnitude (Debye) : 4.01415 C -2.398844 -1.699727 -1.671656 H -1.523702 -1.629880 -2.287207 H -2.822640 -2.723650 -1.723576 H -2.073017 -1.687920 -0.619187 C -3.459666 -0.683228 -1.949683 O -3.304671 0.482409 -2.345372 N -4.732391 -1.131819 -1.705145 H -4.900955 -2.120092 -1.607743 C -5.819606 -0.290521 -2.110781 H -6.723477 -0.829459 -1.775315 H -5.784620 0.679275 -1.628945 H -5.848834 -0.250623 -3.198073 NMA-30water-NPT-pos-1_05012 FINAL SINGLE POINT ENERGY -248.235791478070 Magnitude (Debye) : 3.97852 C -2.397652 -1.699117 -1.671234 H -1.510226 -1.630915 -2.310580 H -2.823187 -2.712410 -1.749961 H -2.048750 -1.698053 -0.634602 C -3.461681 -0.680621 -1.947682 O -3.301750 0.477577 -2.340665 N -4.730190 -1.135435 -1.703954 H -4.908989 -2.103387 -1.591838 C -5.813703 -0.289082 -2.115514 H -6.701615 -0.821033 -1.761791 H -5.773815 0.684153 -1.620533 H -5.836595 -0.262435 -3.196094 NMA-30water-NPT-pos-1_05013 FINAL SINGLE POINT ENERGY -248.234844106177 Magnitude (Debye) : 3.96474 C -2.396308 -1.699255 -1.670649 H -1.499885 -1.629624 -2.333258 H -2.822870 -2.698628 -1.779314 H -2.024909 -1.703140 -0.649986 C -3.465084 -0.678646 -1.945173 O -3.298505 0.472786 -2.336084 N -4.726512 -1.138148 -1.702721 H -4.918882 -2.095340 -1.575005 C -5.808595 -0.288028 -2.119649 H -6.681028 -0.809007 -1.748480 H -5.761912 0.687916 -1.614315 H -5.824905 -0.268961 -3.195113 NMA-30water-NPT-pos-1_05014 FINAL SINGLE POINT ENERGY -248.233890970250 Magnitude (Debye) : 3.97520 C -2.394455 -1.699911 -1.670467 H -1.497086 -1.625984 -2.351916 H -2.822505 -2.685101 -1.810605 H -2.001543 -1.703687 -0.663238 C -3.469669 -0.677661 -1.942035 O -3.294961 0.468292 -2.331737 N -4.721493 -1.139722 -1.701497 H -4.930613 -2.098793 -1.556905 C -5.804029 -0.287113 -2.122950 H -6.665391 -0.795274 -1.735097 H -5.748952 0.689055 -1.611879 H -5.814329 -0.269912 -3.196543 NMA-30water-NPT-pos-1_05015 FINAL SINGLE POINT ENERGY -248.233303893803 Magnitude (Debye) : 4.00499 C -2.391904 -1.700833 -1.671064 H -1.503915 -1.619830 -2.364721 H -2.822781 -2.674532 -1.842707 H -1.978892 -1.700469 -0.672977 C -3.475128 -0.677934 -1.938182 O -3.291134 0.464299 -2.327699 N -4.715428 -1.140381 -1.700262 H -4.942870 -2.110360 -1.538047 C -5.799757 -0.286168 -2.125299 H -6.657542 -0.781481 -1.721486 H -5.734936 0.687156 -1.614051 H -5.805337 -0.265397 -3.200687 NMA-30water-NPT-pos-1_05016 FINAL SINGLE POINT ENERGY -248.232759679143 Magnitude (Debye) : 4.04536 C -2.388652 -1.701840 -1.672584 H -1.520064 -1.610880 -2.371511 H -2.823899 -2.668612 -1.874325 H -1.957597 -1.694461 -0.678993 C -3.481050 -0.679599 -1.933568 O -3.287033 0.460944 -2.324010 N -4.708753 -1.140635 -1.698933 H -4.953402 -2.122986 -1.519676 C -5.795630 -0.285171 -2.126685 H -6.658394 -0.768398 -1.708081 H -5.719831 0.683029 -1.620757 H -5.798304 -0.255913 -3.206579 NMA-30water-NPT-pos-1_05017 FINAL SINGLE POINT ENERGY -248.231925476505 Magnitude (Debye) : 4.08872 C -2.384887 -1.702864 -1.674943 H -1.542978 -1.598734 -2.373822 H -2.825354 -2.667497 -1.903925 H -1.938715 -1.686763 -0.682211 C -3.486942 -0.682635 -1.928203 O -3.282672 0.458272 -2.320674 N -4.701973 -1.140991 -1.697404 H -4.959950 -2.130030 -1.503181 C -5.791636 -0.284243 -2.127161 H -6.666587 -0.755731 -1.696084 H -5.703583 0.678517 -1.631087 H -5.793496 -0.242323 -3.212363 NMA-30water-NPT-pos-1_05018 FINAL SINGLE POINT ENERGY -248.230814285255 Magnitude (Debye) : 4.13080 C -2.380978 -1.703960 -1.677887 H -1.568213 -1.582884 -2.374758 H -2.826036 -2.669989 -1.929810 H -1.923495 -1.678513 -0.684219 C -3.492264 -0.686866 -1.922155 O -3.278079 0.456241 -2.317659 N -4.695609 -1.141782 -1.695589 H -4.960988 -2.127698 -1.489565 C -5.787882 -0.283586 -2.126802 H -6.679117 -0.742507 -1.687164 H -5.686160 0.675992 -1.643555 H -5.791048 -0.225786 -3.215994 NMA-30water-NPT-pos-1_05019 FINAL SINGLE POINT ENERGY -248.229832991275 Magnitude (Debye) : 4.16951 C -2.377401 -1.705252 -1.681078 H -1.590357 -1.562769 -2.378359 H -2.824578 -2.674257 -1.950377 H -1.913018 -1.670787 -0.686636 C -3.496481 -0.691987 -1.915559 O -3.273307 0.454729 -2.314914 N -4.690152 -1.143111 -1.693453 H -4.956108 -2.115816 -1.479151 C -5.784533 -0.283371 -2.125674 H -6.692521 -0.727682 -1.682888 H -5.667623 0.677553 -1.656553 H -5.790959 -0.207648 -3.215941 NMA-30water-NPT-pos-1_05020 FINAL SINGLE POINT ENERGY -248.229503799261 Magnitude (Debye) : 4.20477 C -2.374587 -1.706863 -1.684246 H -1.604902 -1.537998 -2.388061 H -2.819755 -2.678624 -1.964454 H -1.907876 -1.664492 -0.690593 C -3.499130 -0.697602 -1.908600 O -3.268435 0.453552 -2.312373 N -4.686015 -1.144837 -1.691025 H -4.946160 -2.097886 -1.471423 C -5.781746 -0.283638 -2.123808 H -6.703932 -0.710626 -1.684199 H -5.648225 0.684125 -1.668840 H -5.793074 -0.189303 -3.211633 NMA-30water-NPT-pos-1_05021 FINAL SINGLE POINT ENERGY -248.229784195853 Magnitude (Debye) : 4.23807 C -2.372722 -1.708836 -1.687344 H -1.610377 -1.508824 -2.404696 H -2.810775 -2.682109 -1.971545 H -1.907962 -1.660280 -0.696429 C -3.499872 -0.703285 -1.901496 O -3.263556 0.452498 -2.309965 N -4.683478 -1.146592 -1.688400 H -4.933153 -2.080589 -1.465031 C -5.779606 -0.284244 -2.121191 H -6.711738 -0.691349 -1.691128 H -5.628486 0.694944 -1.679819 H -5.797089 -0.172050 -3.203611 NMA-30water-NPT-pos-1_05022 FINAL SINGLE POINT ENERGY -248.230221854051 Magnitude (Debye) : 4.27082 C -2.371675 -1.711077 -1.690608 H -1.608960 -1.476537 -2.425693 H -2.797444 -2.684682 -1.971933 H -1.912452 -1.658486 -0.703615 C -3.498530 -0.708631 -1.894473 O -3.258756 0.451353 -2.307614 N -4.682666 -1.147899 -1.685709 H -4.919643 -2.071840 -1.458182 C -5.778085 -0.284885 -2.117779 H -6.715865 -0.670525 -1.702730 H -5.609179 0.707779 -1.689454 H -5.802550 -0.156971 -3.193367 NMA-30water-NPT-pos-1_05023 FINAL SINGLE POINT ENERGY -248.230710189665 Magnitude (Debye) : 4.30072 C -2.371107 -1.713351 -1.694430 H -1.604909 -1.443358 -2.446378 H -2.780190 -2.687271 -1.966629 H -1.919949 -1.659124 -0.710905 C -3.495111 -0.713305 -1.887734 O -3.254097 0.449926 -2.305238 N -4.683583 -1.148444 -1.683041 H -4.907539 -2.076751 -1.449653 C -5.777027 -0.285176 -2.113544 H -6.717739 -0.649373 -1.717201 H -5.591202 0.719760 -1.697931 H -5.808876 -0.144878 -3.182933 NMA-30water-NPT-pos-1_05024 FINAL SINGLE POINT ENERGY -248.231121437407 Magnitude (Debye) : 4.31886 C -2.370624 -1.715343 -1.699164 H -1.602367 -1.411869 -2.462070 H -2.759949 -2.691505 -1.957181 H -1.928793 -1.661928 -0.716729 C -3.489802 -0.717075 -1.881446 O -3.249597 0.448072 -2.302751 N -4.686150 -1.148329 -1.680367 H -4.897171 -2.093960 -1.439827 C -5.776174 -0.284744 -2.108511 H -6.719851 -0.629402 -1.732205 H -5.575390 0.728351 -1.705327 H -5.815380 -0.136322 -3.174276 NMA-30water-NPT-pos-1_05025 FINAL SINGLE POINT ENERGY -248.231418122403 Magnitude (Debye) : 4.31364 C -2.369887 -1.716750 -1.704988 H -1.604031 -1.384428 -2.469495 H -2.737895 -2.699136 -1.945370 H -1.937460 -1.666441 -0.719792 C -3.482958 -0.719829 -1.875724 O -3.245238 0.445698 -2.300068 N -4.690193 -1.148014 -1.677543 H -4.887694 -2.116483 -1.430568 C -5.775259 -0.283315 -2.102787 H -6.724830 -0.612020 -1.745401 H -5.562348 0.732057 -1.711425 H -5.821332 -0.131672 -3.168677 NMA-30water-NPT-pos-1_05026 FINAL SINGLE POINT ENERGY -248.232072169565 Magnitude (Debye) : 4.27860 C -2.368659 -1.717378 -1.711846 H -1.610703 -1.362762 -2.467349 H -2.715067 -2.711199 -1.932857 H -1.944909 -1.672115 -0.719651 C -3.475068 -0.721566 -1.870632 O -3.240973 0.442770 -2.297114 N -4.695398 -1.148022 -1.674395 H -4.878227 -2.136076 -1.424106 C -5.774114 -0.280768 -2.096543 H -6.734168 -0.598100 -1.755056 H -5.552349 0.730783 -1.715679 H -5.826030 -0.131175 -3.166336 NMA-30water-NPT-pos-1_05027 FINAL SINGLE POINT ENERGY -248.233294330896 Magnitude (Debye) : 4.21535 C -2.366836 -1.717232 -1.719450 H -1.621227 -1.347710 -2.456426 H -2.692105 -2.727270 -1.920936 H -1.950748 -1.678393 -0.716975 C -3.466716 -0.722383 -1.866196 O -3.236742 0.439309 -2.293838 N -4.701326 -1.148697 -1.670790 H -4.868546 -2.146772 -1.422076 C -5.772772 -0.277173 -2.089991 H -6.747290 -0.587731 -1.760419 H -5.545302 0.725871 -1.717286 H -5.828891 -0.134953 -3.166360 NMA-30water-NPT-pos-1_05028 FINAL SINGLE POINT ENERGY -248.234356046058 Magnitude (Debye) : 4.13192 C -2.364478 -1.716549 -1.727316 H -1.632553 -1.339028 -2.439574 H -2.669242 -2.745349 -1.910495 H -1.955140 -1.684756 -0.713319 C -3.458529 -0.722454 -1.862413 O -3.232491 0.435385 -2.290218 N -4.707484 -1.150122 -1.666667 H -4.859181 -2.146305 -1.425122 C -5.771474 -0.272764 -2.083361 H -6.761677 -0.580327 -1.761650 H -5.540817 0.719811 -1.715335 H -5.829529 -0.142927 -3.167142 NMA-30water-NPT-pos-1_05029 FINAL SINGLE POINT ENERGY -248.234478008372 Magnitude (Debye) : 4.03950 C -2.361805 -1.715753 -1.734834 H -1.640071 -1.335350 -2.421327 H -2.646541 -2.762480 -1.902163 H -1.958552 -1.690734 -0.710538 C -3.451127 -0.722015 -1.859275 O -3.228188 0.431111 -2.286269 N -4.713403 -1.152108 -1.662047 H -4.851273 -2.136402 -1.432851 C -5.770578 -0.267877 -2.076867 H -6.773964 -0.574997 -1.759423 H -5.538360 0.715561 -1.709055 H -5.827811 -0.154708 -3.166929 NMA-30water-NPT-pos-1_05030 FINAL SINGLE POINT ENERGY -248.233755106042 Magnitude (Debye) : 3.95053 C -2.359121 -1.715332 -1.741399 H -1.638687 -1.334594 -2.406787 H -2.624175 -2.775766 -1.896478 H -1.961461 -1.695912 -0.710144 C -3.445069 -0.721340 -1.856773 O -3.223824 0.426633 -2.282041 N -4.718681 -1.154206 -1.657022 H -4.846341 -2.122545 -1.443953 C -5.770430 -0.262838 -2.070674 H -6.781213 -0.570932 -1.754491 H -5.537472 0.715512 -1.698138 H -5.823849 -0.169541 -3.164344 NMA-30water-NPT-pos-1_05031 FINAL SINGLE POINT ENERGY -248.233466128239 Magnitude (Debye) : 3.87798 C -2.356642 -1.715659 -1.746594 H -1.624957 -1.335032 -2.399557 H -2.602580 -2.783244 -1.893973 H -1.964135 -1.699931 -0.712851 C -3.440793 -0.720725 -1.854900 O -3.219397 0.422120 -2.277596 N -4.722998 -1.155799 -1.651720 H -4.845952 -2.112643 -1.456619 C -5.771239 -0.257868 -2.064849 H -6.781793 -0.567642 -1.747396 H -5.537980 0.720496 -1.683038 H -5.817966 -0.186316 -3.158744 NMA-30water-NPT-pos-1_05032 FINAL SINGLE POINT ENERGY -248.234312913514 Magnitude (Debye) : 3.83257 C -2.354322 -1.716843 -1.750354 H -1.599247 -1.336419 -2.399859 H -2.582456 -2.784394 -1.895186 H -1.966522 -1.702507 -0.718393 C -3.438580 -0.720471 -1.853652 O -3.214906 0.417751 -2.272994 N -4.726124 -1.156339 -1.646233 H -4.851220 -2.113583 -1.469409 C -5.773010 -0.253023 -2.059339 H -6.775740 -0.565053 -1.738337 H -5.540050 0.729413 -1.665050 H -5.810636 -0.203671 -3.150371 NMA-30water-NPT-pos-1_05033 FINAL SINGLE POINT ENERGY -248.235353869661 Magnitude (Debye) : 3.81850 C -2.351827 -1.718702 -1.752941 H -1.565874 -1.340029 -2.404660 H -2.564696 -2.780257 -1.900613 H -1.968259 -1.703456 -0.725594 C -3.438537 -0.720865 -1.853020 O -3.210336 0.413698 -2.268279 N -4.727935 -1.155669 -1.640550 H -4.862265 -2.126709 -1.482118 C -5.775538 -0.248231 -2.053985 H -6.764716 -0.563515 -1.727148 H -5.544038 0.739782 -1.646055 H -5.802430 -0.220144 -3.140262 NMA-30water-NPT-pos-1_05034 FINAL SINGLE POINT ENERGY -248.235143739245 Magnitude (Debye) : 3.83069 C -2.348708 -1.720873 -1.754766 H -1.531034 -1.347563 -2.409655 H -2.550255 -2.773187 -1.910633 H -1.968803 -1.702736 -0.732681 C -3.440592 -0.722153 -1.852991 O -3.205669 0.410114 -2.263474 N -4.728420 -1.154109 -1.634566 H -4.878047 -2.146675 -1.495690 C -5.778466 -0.243362 -2.048579 H -6.751609 -0.563713 -1.713393 H -5.550238 0.748805 -1.628059 H -5.793978 -0.234354 -3.129932 NMA-30water-NPT-pos-1_05035 FINAL SINGLE POINT ENERGY -248.233914737388 Magnitude (Debye) : 3.85896 C -2.344581 -1.722964 -1.756208 H -1.500466 -1.360087 -2.411194 H -2.539990 -2.766180 -1.925405 H -1.967656 -1.700500 -0.737810 C -3.444524 -0.724523 -1.853554 O -3.200889 0.407114 -2.258578 N -4.727661 -1.152197 -1.628164 H -4.896762 -2.165103 -1.511255 C -5.781379 -0.238317 -2.042919 H -6.739698 -0.566461 -1.696610 H -5.558689 0.754361 -1.612721 H -5.785941 -0.245157 -3.120857 NMA-30water-NPT-pos-1_05036 FINAL SINGLE POINT ENERGY -248.233197488301 Magnitude (Debye) : 3.89301 C -2.339237 -1.724682 -1.757508 H -1.478140 -1.377610 -2.407195 H -2.534475 -2.761825 -1.944709 H -1.964628 -1.697145 -0.739671 C -3.449984 -0.728072 -1.854703 O -3.195998 0.404762 -2.253580 N -4.725816 -1.150398 -1.621276 H -4.916454 -2.174866 -1.529380 C -5.783938 -0.233101 -2.036861 H -6.731489 -0.572348 -1.676689 H -5.569092 0.755623 -1.601034 H -5.779003 -0.251739 -3.113925 NMA-30water-NPT-pos-1_05037 FINAL SINGLE POINT ENERGY -248.233704403503 Magnitude (Debye) : 3.92508 C -2.332677 -1.725937 -1.758751 H -1.465767 -1.399094 -2.397357 H -2.533840 -2.761246 -1.967790 H -1.960019 -1.693324 -0.737955 C -3.456530 -0.732791 -1.856451 O -3.191033 0.403058 -2.248459 N -4.723111 -1.148958 -1.613908 H -4.935465 -2.172197 -1.549929 C -5.785990 -0.227865 -2.030333 H -6.727726 -0.581387 -1.654246 H -5.580849 0.753272 -1.593167 H -5.773866 -0.253657 -3.109105 NMA-30water-NPT-pos-1_05038 FINAL SINGLE POINT ENERGY -248.234544402265 Magnitude (Debye) : 3.95100 C -2.325140 -1.726881 -1.759871 H -1.462645 -1.422606 -2.383130 H -2.537708 -2.763650 -1.993264 H -1.954635 -1.689907 -0.733421 C -3.463663 -0.738559 -1.858835 O -3.186076 0.401937 -2.243198 N -4.719833 -1.147879 -1.606131 H -4.952733 -2.157167 -1.572239 C -5.787607 -0.222907 -2.023336 H -6.727200 -0.592869 -1.630723 H -5.593164 0.749369 -1.588470 H -5.771209 -0.250827 -3.105506 NMA-30water-NPT-pos-1_05039 FINAL SINGLE POINT ENERGY -248.234061004920 Magnitude (Debye) : 3.97099 C -2.317097 -1.727855 -1.760683 H -1.465667 -1.445527 -2.367573 H -2.545275 -2.766815 -2.019240 H -1.949599 -1.687869 -0.727555 C -3.470842 -0.745155 -1.861913 O -3.181247 0.401278 -2.237786 N -4.716305 -1.146931 -1.598058 H -4.968006 -2.133563 -1.595411 C -5.789017 -0.218616 -2.015918 H -6.727516 -0.605556 -1.608075 H -5.605197 0.746822 -1.585691 H -5.771620 -0.243494 -3.101756 NMA-30water-NPT-pos-1_05040 FINAL SINGLE POINT ENERGY -248.231679334277 Magnitude (Debye) : 3.98935 C -2.309204 -1.729284 -1.760932 H -1.469786 -1.464891 -2.354902 H -2.555489 -2.768145 -2.043622 H -1.946057 -1.688148 -0.722003 C -3.477505 -0.752271 -1.865746 O -3.176687 0.400920 -2.232214 N -4.712835 -1.145698 -1.589808 H -4.981921 -2.108188 -1.618622 C -5.790485 -0.215348 -2.008135 H -6.726214 -0.618064 -1.588234 H -5.616253 0.748405 -1.583406 H -5.775491 -0.232190 -3.096526 NMA-30water-NPT-pos-1_05041 FINAL SINGLE POINT ENERGY -248.228888059042 Magnitude (Debye) : 4.01165 C -2.302156 -1.731529 -1.760385 H -1.469584 -1.478030 -2.349298 H -2.567235 -2.765660 -2.064512 H -1.944886 -1.691497 -0.718057 C -3.483094 -0.759549 -1.870384 O -3.172529 0.400682 -2.226470 N -4.709686 -1.143711 -1.581478 H -4.995673 -2.088824 -1.641385 C -5.792188 -0.213302 -2.000007 H -6.721675 -0.629228 -1.572613 H -5.625961 0.755567 -1.580566 H -5.782944 -0.217664 -3.088950 NMA-30water-NPT-pos-1_05042 FINAL SINGLE POINT ENERGY -248.227476354617 Magnitude (Debye) : 4.03924 C -2.296439 -1.734774 -1.758980 H -1.461957 -1.483425 -2.352989 H -2.579481 -2.758580 -2.080538 H -1.946492 -1.698384 -0.716327 C -3.487082 -0.766619 -1.875838 O -3.168874 0.400384 -2.220539 N -4.707090 -1.140699 -1.573130 H -5.010002 -2.080570 -1.663479 C -5.794152 -0.212432 -1.991480 H -6.713580 -0.638358 -1.561802 H -5.634337 0.767641 -1.576847 H -5.793795 -0.200808 -3.078853 NMA-30water-NPT-pos-1_05043 FINAL SINGLE POINT ENERGY -248.227126369431 Magnitude (Debye) : 4.06514 C -2.292151 -1.738957 -1.756930 H -1.448104 -1.481258 -2.364858 H -2.591394 -2.747527 -2.091085 H -1.950738 -1.708939 -0.716618 C -3.489023 -0.773137 -1.882067 O -3.165776 0.399875 -2.214404 N -4.705288 -1.136789 -1.564828 H -5.024120 -2.082862 -1.684476 C -5.796239 -0.212465 -1.982454 H -6.703027 -0.645362 -1.555465 H -5.641680 0.782040 -1.572567 H -5.807580 -0.182572 -3.066745 NMA-30water-NPT-pos-1_05044 FINAL SINGLE POINT ENERGY -248.226379963442 Magnitude (Debye) : 4.07618 C -2.289055 -1.743801 -1.754670 H -1.432750 -1.473159 -2.380982 H -2.602434 -2.734461 -2.096371 H -1.957003 -1.722972 -0.718002 C -3.488606 -0.778827 -1.888967 O -3.163246 0.399040 -2.208057 N -4.704496 -1.132436 -1.556670 H -5.035772 -2.090352 -1.703372 C -5.798190 -0.212993 -1.972828 H -6.692328 -0.650748 -1.552427 H -5.648372 0.795316 -1.568261 H -5.823616 -0.163905 -3.053606 NMA-30water-NPT-pos-1_05045 FINAL SINGLE POINT ENERGY -248.225241089366 Magnitude (Debye) : 4.05992 C -2.286792 -1.748905 -1.752684 H -1.421465 -1.461437 -2.396554 H -2.612415 -2.722350 -2.097374 H -1.964385 -1.740027 -0.719092 C -3.485701 -0.783500 -1.896366 O -3.161258 0.397817 -2.201509 N -4.704826 -1.128157 -1.548792 H -5.042422 -2.096541 -1.718791 C -5.799706 -0.213597 -1.962562 H -6.684447 -0.655455 -1.550988 H -5.654703 0.804381 -1.564218 H -5.841090 -0.145707 -3.040534 NMA-30water-NPT-pos-1_05046 FINAL SINGLE POINT ENERGY -248.225038327090 Magnitude (Debye) : 4.01056 C -2.285066 -1.753862 -1.751368 H -1.418482 -1.448393 -2.407547 H -2.621428 -2.714494 -2.095555 H -1.971965 -1.759474 -0.718532 C -3.480400 -0.787069 -1.904030 O -3.159769 0.396195 -2.194800 N -4.706226 -1.124335 -1.541344 H -5.042370 -2.096708 -1.729478 C -5.800571 -0.213958 -1.951697 H -6.682031 -0.660434 -1.549457 H -5.660789 0.807388 -1.560227 H -5.859148 -0.128827 -3.028360 NMA-30water-NPT-pos-1_05047 FINAL SINGLE POINT ENERGY -248.226665320121 Magnitude (Debye) : 3.93079 C -2.283733 -1.758376 -1.750949 H -1.425776 -1.435920 -2.411518 H -2.629594 -2.713491 -2.092414 H -1.979078 -1.780584 -0.715582 C -3.473007 -0.789545 -1.911684 O -3.158733 0.394216 -2.188008 N -4.708496 -1.121137 -1.534469 H -5.035246 -2.089128 -1.734703 C -5.800761 -0.213936 -1.940350 H -6.686308 -0.666128 -1.546740 H -5.666571 0.804157 -1.555507 H -5.876971 -0.114050 -3.017393 NMA-30water-NPT-pos-1_05048 FINAL SINGLE POINT ENERGY -248.229424000588 Magnitude (Debye) : 3.83081 C -2.282838 -1.762360 -1.751475 H -1.442870 -1.425280 -2.407868 H -2.636731 -2.720232 -2.089021 H -1.985474 -1.802570 -0.710513 C -3.464003 -0.791033 -1.919030 O -3.158105 0.391974 -2.181246 N -4.711318 -1.118513 -1.528285 H -5.022075 -2.075306 -1.734472 C -5.800498 -0.213598 -1.928687 H -6.696447 -0.672136 -1.542644 H -5.671842 0.796191 -1.548800 H -5.893810 -0.102074 -3.007371 NMA-30water-NPT-pos-1_05049 FINAL SINGLE POINT ENERGY -248.231500411760 Magnitude (Debye) : 3.72592 C -2.282616 -1.765979 -1.752812 H -1.466877 -1.416924 -2.397914 H -2.642178 -2.733484 -2.085805 H -1.991299 -1.824599 -0.704595 C -3.453985 -0.791704 -1.925761 O -3.157836 0.389606 -2.174642 N -4.714294 -1.116206 -1.522857 H -5.005076 -2.059748 -1.729566 C -5.800186 -0.213187 -1.916898 H -6.709887 -0.677361 -1.537693 H -5.676296 0.786283 -1.538588 H -5.908992 -0.093445 -2.997631 NMA-30water-NPT-pos-1_05050 FINAL SINGLE POINT ENERGY -248.231824094028 Magnitude (Debye) : 3.63302 C -2.283457 -1.769601 -1.754664 H -1.492739 -1.410363 -2.384769 H -2.644951 -2.750408 -2.082710 H -1.996943 -1.845791 -0.699628 C -3.443593 -0.791787 -1.931576 O -3.157853 0.387285 -2.168330 N -4.716984 -1.113834 -1.518200 H -4.987124 -2.048874 -1.721325 C -5.800273 -0.213008 -1.905165 H -6.723355 -0.680508 -1.532640 H -5.679620 0.777641 -1.523466 H -5.921916 -0.088460 -2.987398 NMA-30water-NPT-pos-1_05051 FINAL SINGLE POINT ENERGY -248.231233521541 Magnitude (Debye) : 3.56589 C -2.285815 -1.773682 -1.756630 H -1.514083 -1.404310 -2.372723 H -2.644114 -2.767626 -2.079557 H -2.002823 -1.865261 -0.697300 C -3.433453 -0.791534 -1.936191 O -3.158048 0.385204 -2.162426 N -4.718975 -1.111059 -1.514297 H -4.970780 -2.048365 -1.711018 C -5.801115 -0.213299 -1.893626 H -6.733966 -0.680617 -1.528000 H -5.681604 0.772618 -1.502626 H -5.932064 -0.087081 -2.976077 NMA-30water-NPT-pos-1_05052 FINAL SINGLE POINT ENERGY -248.231248283201 Magnitude (Debye) : 3.53077 C -2.290021 -1.778611 -1.758350 H -1.525247 -1.397430 -2.365650 H -2.639136 -2.782264 -2.076359 H -2.009194 -1.882185 -0.698606 C -3.424129 -0.791205 -1.939356 O -3.158282 0.383562 -2.157018 N -4.719946 -1.107838 -1.511150 H -4.957267 -2.059680 -1.699057 C -5.802877 -0.214113 -1.882335 H -6.739961 -0.677395 -1.523796 H -5.682240 0.771625 -1.476286 H -5.939031 -0.088889 -2.963468 NMA-30water-NPT-pos-1_05053 FINAL SINGLE POINT ENERGY -248.231945127636 Magnitude (Debye) : 3.52665 C -2.296073 -1.784546 -1.759689 H -1.523928 -1.389583 -2.364916 H -2.630082 -2.792644 -2.073495 H -2.016042 -1.895885 -0.703524 C -3.416097 -0.791034 -1.940865 O -3.158398 0.382544 -2.152161 N -4.719695 -1.104505 -1.508793 H -4.946307 -2.078789 -1.684804 C -5.805512 -0.215297 -1.871247 H -6.741057 -0.671342 -1.519491 H -5.681731 0.772962 -1.445786 H -5.942561 -0.093118 -2.949859 NMA-30water-NPT-pos-1_05054 FINAL SINGLE POINT ENERGY -248.232258568747 Magnitude (Debye) : 3.54922 C -2.303560 -1.791334 -1.760810 H -1.512321 -1.382468 -2.368563 H -2.617658 -2.798601 -2.071732 H -2.023066 -1.905906 -0.710979 C -3.409736 -0.791208 -1.940576 O -3.158241 0.382295 -2.147880 N -4.718098 -1.101596 -1.507263 H -4.936895 -2.098622 -1.667216 C -5.808782 -0.216568 -1.860249 H -6.738463 -0.663712 -1.514076 H -5.680413 0.773707 -1.413242 H -5.942589 -0.098750 -2.935974 NMA-30water-NPT-pos-1_05055 FINAL SINGLE POINT ENERGY -248.231813930785 Magnitude (Debye) : 3.59378 C -2.311823 -1.798593 -1.762064 H -1.495565 -1.378885 -2.372677 H -2.603120 -2.801451 -2.072134 H -2.029770 -1.912067 -0.719103 C -3.405330 -0.791832 -1.938425 O -3.157688 0.382903 -2.144183 N -4.715088 -1.099606 -1.506564 H -4.928138 -2.112604 -1.645574 C -5.812331 -0.217617 -1.849212 H -6.734545 -0.656307 -1.506288 H -5.678645 0.771019 -1.380976 H -5.939282 -0.104658 -2.922768 NMA-30water-NPT-pos-1_05056 FINAL SINGLE POINT ENERGY -248.231513544103 Magnitude (Debye) : 3.65622 C -2.320190 -1.805863 -1.763802 H -1.479192 -1.381398 -2.373454 H -2.588069 -2.803588 -2.075856 H -2.035657 -1.914468 -0.725787 C -3.403077 -0.792918 -1.934433 O -3.156671 0.384382 -2.141072 N -4.710661 -1.098838 -1.506663 H -4.919641 -2.116834 -1.619765 C -5.815797 -0.218224 -1.838047 H -6.732050 -0.651067 -1.494973 H -5.676721 0.763155 -1.350963 H -5.933044 -0.109766 -2.911082 NMA-30water-NPT-pos-1_05057 FINAL SINGLE POINT ENERGY -248.232308470416 Magnitude (Debye) : 3.73287 C -2.328126 -1.812762 -1.766243 H -1.467448 -1.391470 -2.368431 H -2.574134 -2.807615 -2.083816 H -2.040445 -1.913470 -0.729407 C -3.403087 -0.794376 -1.928707 O -3.155186 0.386660 -2.138545 N -4.704890 -1.099356 -1.507498 H -4.911551 -2.110827 -1.590208 C -5.818914 -0.218326 -1.826723 H -6.732967 -0.649512 -1.479535 H -5.674819 0.749983 -1.324449 H -5.924503 -0.113179 -2.901283 NMA-30water-NPT-pos-1_05058 FINAL SINGLE POINT ENERGY -248.234041665931 Magnitude (Debye) : 3.82122 C -2.335299 -1.819088 -1.769427 H -1.462624 -1.409191 -2.356847 H -2.562645 -2.815207 -2.096301 H -2.044265 -1.909655 -0.729434 C -3.405369 -0.796032 -1.921429 O -3.153279 0.389589 -2.136593 N -4.697918 -1.100977 -1.508994 H -4.904500 -2.097545 -1.557610 C -5.821592 -0.218058 -1.815267 H -6.737524 -0.652259 -1.460305 H -5.672958 0.733037 -1.301743 H -5.914463 -0.114268 -2.893042 NMA-30water-NPT-pos-1_05059 FINAL SINGLE POINT ENERGY -248.235453573313 Magnitude (Debye) : 3.92133 C -2.341588 -1.824882 -1.773216 H -1.464852 -1.433320 -2.339612 H -2.554464 -2.826260 -2.112680 H -2.047705 -1.903811 -0.726626 C -3.409802 -0.797644 -1.912838 O -3.151029 0.392957 -2.135194 N -4.689941 -1.103303 -1.511070 H -4.899462 -2.082792 -1.522637 C -5.823898 -0.217735 -1.803748 H -6.744012 -0.658912 -1.438556 H -5.670989 0.715214 -1.282215 H -5.903835 -0.112688 -2.885386 NMA-30water-NPT-pos-1_05060 FINAL SINGLE POINT ENERGY -248.235529189246 Magnitude (Debye) : 4.03601 C -2.347085 -1.830390 -1.777323 H -1.472035 -1.461417 -2.319167 H -2.550030 -2.838911 -2.131439 H -2.051671 -1.896915 -0.722650 C -3.416107 -0.798942 -1.903211 O -3.148526 0.396514 -2.134303 N -4.681214 -1.105858 -1.513650 H -4.897405 -2.073304 -1.485593 C -5.825965 -0.217761 -1.792251 H -6.749549 -0.668367 -1.416134 H -5.668636 0.700031 -1.264556 H -5.893553 -0.108340 -2.877022 NMA-30water-NPT-pos-1_05061 FINAL SINGLE POINT ENERGY -248.234263682145 Magnitude (Debye) : 4.16754 C -2.352068 -1.835964 -1.781361 H -1.480060 -1.490167 -2.299146 H -2.549552 -2.850403 -2.150551 H -2.057137 -1.890097 -0.719411 C -3.423824 -0.799658 -1.892854 O -3.145849 0.400004 -2.133843 N -4.672073 -1.108321 -1.516652 H -4.898614 -2.073338 -1.446394 C -5.827874 -0.218504 -1.780831 H -6.751248 -0.679317 -1.394905 H -5.665618 0.690492 -1.247365 H -5.884494 -0.101309 -2.866762 NMA-30water-NPT-pos-1_05062 FINAL SINGLE POINT ENERGY -248.232053342664 Magnitude (Debye) : 4.31239 C -2.356923 -1.841922 -1.784923 H -1.483831 -1.516041 -2.283549 H -2.553161 -2.858172 -2.167987 H -2.064874 -1.884560 -0.718390 C -3.432318 -0.799553 -1.882089 O -3.143063 0.403188 -2.133716 N -4.662986 -1.110731 -1.519948 H -4.902067 -2.081866 -1.405071 C -5.829573 -0.220168 -1.769466 H -6.747167 -0.690677 -1.376291 H -5.661836 0.687879 -1.229865 H -5.877411 -0.091797 -2.853900 NMA-30water-NPT-pos-1_05063 FINAL SINGLE POINT ENERGY -248.229458236554 Magnitude (Debye) : 4.45888 C -2.361964 -1.848411 -1.787711 H -1.479525 -1.536333 -2.275324 H -2.560984 -2.860660 -2.182175 H -2.075246 -1.881470 -0.720234 C -3.440810 -0.798430 -1.871247 O -3.140216 0.405869 -2.133809 N -4.654542 -1.113445 -1.523336 H -4.905554 -2.093341 -1.362373 C -5.830860 -0.222729 -1.758041 H -6.736831 -0.701861 -1.360995 H -5.657485 0.691201 -1.212313 H -5.872888 -0.080073 -2.838413 NMA-30water-NPT-pos-1_05064 FINAL SINGLE POINT ENERGY -248.226954510107 Magnitude (Debye) : 4.58960 C -2.367245 -1.855334 -1.789647 H -1.467026 -1.550071 -2.275035 H -2.573149 -2.857679 -2.192294 H -2.088117 -1.881854 -0.724618 C -3.448448 -0.796149 -1.860664 O -3.137352 0.407898 -2.134015 N -4.647388 -1.116893 -1.526552 H -4.906556 -2.101191 -1.319773 C -5.831418 -0.225964 -1.746383 H -6.721377 -0.712917 -1.348911 H -5.653026 0.697677 -1.195785 H -5.871335 -0.066448 -2.820948 NMA-30water-NPT-pos-1_05065 FINAL SINGLE POINT ENERGY -248.224821060038 Magnitude (Debye) : 4.68548 C -2.372533 -1.862368 -1.790879 H -1.450301 -1.558045 -2.280793 H -2.589802 -2.850447 -2.198399 H -2.102872 -1.886520 -0.730334 C -3.454419 -0.792629 -1.850660 O -3.134531 0.409184 -2.134252 N -4.642138 -1.121378 -1.529339 H -4.903154 -2.100762 -1.278946 C -5.830900 -0.229551 -1.734340 H -6.703357 -0.724500 -1.339210 H -5.649020 0.703909 -1.181534 H -5.873009 -0.051283 -2.802600 NMA-30water-NPT-pos-1_05066 FINAL SINGLE POINT ENERGY -248.223731936954 Magnitude (Debye) : 4.72993 C -2.377475 -1.869071 -1.791672 H -1.435285 -1.562029 -2.289483 H -2.611108 -2.841288 -2.201348 H -2.118554 -1.896021 -0.735606 C -3.458076 -0.787871 -1.841518 O -3.131834 0.409689 -2.134472 N -4.639273 -1.126979 -1.531514 H -4.894509 -2.090566 -1.241176 C -5.829022 -0.233176 -1.721850 H -6.686105 -0.737634 -1.330630 H -5.645944 0.707018 -1.170358 H -5.878031 -0.035015 -2.784539 NMA-30water-NPT-pos-1_05067 FINAL SINGLE POINT ENERGY -248.224354173192 Magnitude (Debye) : 4.71333 C -2.381782 -1.875004 -1.792283 H -1.427363 -1.563943 -2.298101 H -2.637215 -2.832951 -2.202489 H -2.134087 -1.910639 -0.738613 C -3.459041 -0.781977 -1.833447 O -3.129356 0.409425 -2.134665 N -4.639041 -1.133516 -1.533021 H -4.880969 -2.072489 -1.206842 C -5.825653 -0.236624 -1.708960 H -6.672667 -0.753175 -1.321971 H -5.644052 0.705361 -1.162219 H -5.886388 -0.018217 -2.767602 NMA-30water-NPT-pos-1_05068 FINAL SINGLE POINT ENERGY -248.226700774307 Magnitude (Debye) : 4.63745 C -2.385326 -1.879845 -1.792871 H -1.429911 -1.565373 -2.304513 H -2.668078 -2.827586 -2.203160 H -2.148532 -1.930394 -0.738159 C -3.457253 -0.775167 -1.826555 O -3.127185 0.408450 -2.134844 N -4.641391 -1.140557 -1.533961 H -4.863936 -2.051462 -1.175054 C -5.820879 -0.239848 -1.695803 H -6.664640 -0.771166 -1.312626 H -5.643298 0.698824 -1.156135 H -5.897912 -0.001630 -2.752010 NMA-30water-NPT-pos-1_05069 FINAL SINGLE POINT ENERGY -248.230030954834 Magnitude (Debye) : 4.51681 C -2.388175 -1.883471 -1.793459 H -1.443784 -1.567355 -2.307752 H -2.703198 -2.825747 -2.204151 H -2.161262 -1.955028 -0.734226 C -3.452953 -0.767778 -1.820839 O -3.125375 0.406871 -2.135037 N -4.645969 -1.147500 -1.534571 H -4.845400 -2.034199 -1.143713 C -5.815011 -0.242991 -1.682555 H -6.661601 -0.790466 -1.302817 H -5.643325 0.688768 -1.150278 H -5.912240 0.013844 -2.737339 NMA-30water-NPT-pos-1_05070 FINAL SINGLE POINT ENERGY -248.233384792348 Magnitude (Debye) : 4.37413 C -2.390592 -1.885992 -1.793926 H -1.467213 -1.570268 -2.308129 H -2.741413 -2.826059 -2.205477 H -2.172008 -1.983977 -0.728115 C -3.446599 -0.760254 -1.816188 O -3.123923 0.404841 -2.135275 N -4.652213 -1.153789 -1.535134 H -4.827090 -2.026325 -1.110471 C -5.808499 -0.246334 -1.669404 H -6.661528 -0.808994 -1.293345 H -5.643525 0.677599 -1.142311 H -5.928777 0.027243 -2.722728 NMA-30water-NPT-pos-1_05071 FINAL SINGLE POINT ENERGY -248.235724559754 Magnitude (Debye) : 4.23131 C -2.393029 -1.887704 -1.794010 H -1.495913 -1.573777 -2.307271 H -2.780953 -2.825822 -2.206578 H -2.180754 -2.016348 -0.722048 C -3.438774 -0.753107 -1.812406 O -3.122767 0.402560 -2.135587 N -4.659470 -1.159179 -1.535829 H -4.809675 -2.028861 -1.074534 C -5.801820 -0.250174 -1.656514 H -6.661857 -0.824417 -1.285073 H -5.643203 0.667916 -1.129959 H -5.946709 0.037701 -2.707230 NMA-30water-NPT-pos-1_05072 FINAL SINGLE POINT ENERGY -248.236239431205 Magnitude (Debye) : 4.10318 C -2.396066 -1.888991 -1.793352 H -1.523727 -1.576935 -2.307890 H -2.819769 -2.822140 -2.206791 H -2.187572 -2.050958 -0.718441 C -3.430103 -0.746875 -1.809239 O -3.121799 0.400263 -2.136003 N -4.667078 -1.163828 -1.536637 H -4.792873 -2.037438 -1.037694 C -5.795382 -0.254686 -1.643976 H -6.660501 -0.834873 -1.278468 H -5.641794 0.661359 -1.111753 H -5.965055 0.044616 -2.690152 NMA-30water-NPT-pos-1_05073 FINAL SINGLE POINT ENERGY -248.235619276530 Magnitude (Debye) : 3.99761 C -2.400258 -1.890213 -1.791606 H -1.544381 -1.578681 -2.312917 H -2.855983 -2.812934 -2.205775 H -2.192482 -2.086461 -0.719167 C -3.421195 -0.742061 -1.806418 O -3.120890 0.398195 -2.136559 N -4.674393 -1.168104 -1.537411 H -4.776282 -2.045263 -1.003353 C -5.789479 -0.259820 -1.631777 H -6.656492 -0.839447 -1.273370 H -5.639026 0.657763 -1.087583 H -5.982777 0.047787 -2.671294 NMA-30water-NPT-pos-1_05074 FINAL SINGLE POINT ENERGY -248.235140087920 Magnitude (Debye) : 3.91835 C -2.405903 -1.891583 -1.788599 H -1.554247 -1.578739 -2.323915 H -2.888277 -2.797541 -2.203776 H -2.195372 -2.121523 -0.725054 C -3.412616 -0.739071 -1.803697 O -3.119933 0.396575 -2.137300 N -4.680819 -1.172357 -1.538001 H -4.759975 -2.046614 -0.974729 C -5.784294 -0.265309 -1.619811 H -6.650219 -0.838366 -1.268969 H -5.634947 0.655203 -1.058754 H -5.998909 0.047471 -2.651055 NMA-30water-NPT-pos-1_05075 FINAL SINGLE POINT ENERGY -248.235090310135 Magnitude (Debye) : 3.86665 C -2.412886 -1.893096 -1.784455 H -1.554246 -1.578254 -2.339834 H -2.916137 -2.776896 -2.201685 H -2.195987 -2.155020 -0.735664 C -3.404867 -0.738157 -1.800889 O -3.118868 0.395558 -2.138275 N -4.685864 -1.176792 -1.538343 H -4.744539 -2.038583 -0.953667 C -5.779924 -0.270749 -1.607921 H -6.643334 -0.832943 -1.263928 H -5.629806 0.650915 -1.027480 H -6.012662 0.044360 -2.630380 NMA-30water-NPT-pos-1_05076 FINAL SINGLE POINT ENERGY -248.234778946234 Magnitude (Debye) : 3.84156 C -2.420739 -1.894566 -1.779558 H -1.548963 -1.579413 -2.357379 H -2.939920 -2.753349 -2.200938 H -2.193976 -2.186184 -0.749388 C -3.398359 -0.739367 -1.797879 O -3.117687 0.395198 -2.139524 N -4.689168 -1.181436 -1.538494 H -4.730844 -2.021460 -0.940139 C -5.776403 -0.275729 -1.595957 H -6.638275 -0.825240 -1.256647 H -5.623889 0.642437 -0.996171 H -6.023481 0.039464 -2.610550 NMA-30water-NPT-pos-1_05077 FINAL SINGLE POINT ENERGY -248.233796146171 Magnitude (Debye) : 3.84034 C -2.428866 -1.895741 -1.774397 H -1.543994 -1.584396 -2.372615 H -2.960663 -2.730115 -2.203226 H -2.188999 -2.214650 -0.763853 C -3.393404 -0.742526 -1.794631 O -3.116428 0.395432 -2.141064 N -4.690514 -1.186129 -1.538632 H -4.719784 -1.998561 -0.932093 C -5.773737 -0.279940 -1.583809 H -6.637391 -0.817470 -1.245685 H -5.617392 0.628421 -0.966814 H -6.031049 0.033929 -2.592838 NMA-30water-NPT-pos-1_05078 FINAL SINGLE POINT ENERGY -248.232494824440 Magnitude (Debye) : 3.86071 C -2.436728 -1.896437 -1.769409 H -1.543784 -1.594574 -2.382391 H -2.979583 -2.710347 -2.209997 H -2.180891 -2.240367 -0.776631 C -3.390199 -0.747256 -1.791169 O -3.115153 0.396082 -2.142873 N -4.689814 -1.190553 -1.539036 H -4.712039 -1.975554 -0.925661 C -5.771951 -0.283248 -1.571425 H -6.641865 -0.811277 -1.230227 H -5.610349 0.609003 -0.940573 H -6.035243 0.028825 -2.578103 NMA-30water-NPT-pos-1_05079 FINAL SINGLE POINT ENERGY -248.231644785761 Magnitude (Debye) : 3.90164 C -2.443945 -1.896646 -1.764900 H -1.550674 -1.610220 -2.385018 H -2.997379 -2.696083 -2.221846 H -2.169862 -2.263363 -0.786044 C -3.388825 -0.753026 -1.787554 O -3.113915 0.396895 -2.144884 N -4.687090 -1.194341 -1.539999 H -4.707936 -1.958701 -0.916276 C -5.771115 -0.285728 -1.558814 H -6.650994 -0.807263 -1.210417 H -5.602589 0.585810 -0.917606 H -6.036075 0.024970 -2.566479 NMA-30water-NPT-pos-1_05080 FINAL SINGLE POINT ENERGY -248.231338579102 Magnitude (Debye) : 3.96180 C -2.450341 -1.896588 -1.761004 H -1.564645 -1.630542 -2.380483 H -3.013725 -2.687606 -2.238083 H -2.156657 -2.283501 -0.791686 C -3.389249 -0.759234 -1.783863 O -3.112748 0.397579 -2.146994 N -4.682453 -1.197282 -1.541657 H -4.707391 -1.951842 -0.901042 C -5.771321 -0.287631 -1.546046 H -6.662339 -0.805042 -1.187316 H -5.593747 0.561673 -0.897103 H -6.033656 0.022862 -2.557281 NMA-30water-NPT-pos-1_05081 FINAL SINGLE POINT ENERGY -248.230502970369 Magnitude (Debye) : 4.03707 C -2.455946 -1.896677 -1.757690 H -1.583325 -1.653840 -2.370460 H -3.027348 -2.683658 -2.256798 H -2.142567 -2.300376 -0.794374 C -3.391329 -0.765282 -1.780173 O -3.111657 0.397853 -2.149080 N -4.676099 -1.199470 -1.543848 H -4.709905 -1.954164 -0.880853 C -5.772620 -0.289295 -1.533241 H -6.672649 -0.803722 -1.162536 H -5.583331 0.539974 -0.877632 H -6.028205 0.022708 -2.549207 NMA-30water-NPT-pos-1_05082 FINAL SINGLE POINT ENERGY -248.228190063159 Magnitude (Debye) : 4.12080 C -2.460965 -1.897415 -1.754780 H -1.602261 -1.677767 -2.358134 H -3.036631 -2.682290 -2.275408 H -2.129230 -2.313433 -0.795570 C -3.394827 -0.770649 -1.776559 O -3.110632 0.397480 -2.151022 N -4.668332 -1.201246 -1.546152 H -4.714588 -1.961187 -0.859947 C -5.774964 -0.291029 -1.520524 H -6.678982 -0.802461 -1.137757 H -5.570909 0.523642 -0.857827 H -6.020098 0.024541 -2.540735 NMA-30water-NPT-pos-1_05083 FINAL SINGLE POINT ENERGY -248.225064975496 Magnitude (Debye) : 4.20596 C -2.465699 -1.899264 -1.752029 H -1.615898 -1.699768 -2.347513 H -3.040313 -2.681776 -2.291381 H -2.118317 -2.322203 -0.796655 C -3.399426 -0.774925 -1.773107 O -3.109672 0.396287 -2.152725 N -4.659577 -1.202990 -1.548079 H -4.720289 -1.967802 -0.843429 C -5.778176 -0.293010 -1.507976 H -6.679522 -0.800841 -1.114328 H -5.556363 0.514128 -0.837208 H -6.009929 0.028336 -2.530555 NMA-30water-NPT-pos-1_05084 FINAL SINGLE POINT ENERGY -248.222695529907 Magnitude (Debye) : 4.28597 C -2.470393 -1.902530 -1.749255 H -1.619658 -1.717709 -2.341935 H -3.037941 -2.681201 -2.302819 H -2.111202 -2.326531 -0.798380 C -3.404739 -0.777833 -1.769922 O -3.108801 0.394175 -2.154137 N -4.650381 -1.204972 -1.549231 H -4.725817 -1.970513 -0.835150 C -5.781952 -0.295230 -1.495593 H -6.673986 -0.799044 -1.093020 H -5.540103 0.510914 -0.816622 H -5.998530 0.034081 -2.517886 NMA-30water-NPT-pos-1_05085 FINAL SINGLE POINT ENERGY -248.221691877116 Magnitude (Debye) : 4.35395 C -2.475038 -1.907287 -1.746472 H -1.612389 -1.730435 -2.342328 H -3.030017 -2.680681 -2.308807 H -2.108710 -2.326677 -0.800608 C -3.410323 -0.779225 -1.767130 O -3.108070 0.391114 -2.155241 N -4.641379 -1.207301 -1.549371 H -4.730150 -1.968189 -0.836820 C -5.785875 -0.297524 -1.483306 H -6.663653 -0.797857 -1.073916 H -5.523051 0.511922 -0.797942 H -5.986923 0.041793 -2.502620 NMA-30water-NPT-pos-1_05086 FINAL SINGLE POINT ENERGY -248.221309210266 Magnitude (Debye) : 4.40251 C -2.479319 -1.913370 -1.743919 H -1.597100 -1.737853 -2.346702 H -3.017916 -2.681330 -2.309527 H -2.111001 -2.323295 -0.802337 C -3.415697 -0.779074 -1.764868 O -3.107547 0.387132 -2.156048 N -4.633222 -1.209928 -1.548443 H -4.732598 -1.962063 -0.847847 C -5.789460 -0.299645 -1.471035 H -6.651037 -0.798523 -1.056459 H -5.506415 0.514483 -0.783240 H -5.976224 0.051489 -2.485260 NMA-30water-NPT-pos-1_05087 FINAL SINGLE POINT ENERGY -248.220679304394 Magnitude (Debye) : 4.42507 C -2.482749 -1.920426 -1.741936 H -1.579216 -1.740578 -2.351393 H -3.003637 -2.685004 -2.306132 H -2.117624 -2.317309 -0.801933 C -3.420382 -0.777471 -1.763267 O -3.107292 0.382310 -2.156588 N -4.626501 -1.212640 -1.546565 H -4.732919 -1.955559 -0.865449 C -5.792220 -0.301357 -1.458737 H -6.639166 -0.802388 -1.039721 H -5.491375 0.516272 -0.773972 H -5.967524 0.063110 -2.466712 NMA-30water-NPT-pos-1_05088 FINAL SINGLE POINT ENERGY -248.220186378026 Magnitude (Debye) : 4.41864 C -2.484869 -1.928000 -1.740806 H -1.564103 -1.739521 -2.352790 H -2.989373 -2.693789 -2.300333 H -2.127743 -2.309683 -0.797608 C -3.423956 -0.774637 -1.762418 O -3.107336 0.376783 -2.156892 N -4.621657 -1.215090 -1.543995 H -4.731346 -1.953752 -0.885179 C -5.793757 -0.302517 -1.446413 H -6.630506 -0.810359 -1.022878 H -5.478807 0.515912 -0.770469 H -5.961781 0.076421 -2.447979 NMA-30water-NPT-pos-1_05089 FINAL SINGLE POINT ENERGY -248.221030483579 Magnitude (Debye) : 4.38527 C -2.485372 -1.935653 -1.740666 H -1.555494 -1.735636 -2.348403 H -2.976913 -2.709199 -2.293713 H -2.140473 -2.301147 -0.788093 C -3.426106 -0.770932 -1.762355 O -3.107656 0.370745 -2.156996 N -4.618941 -1.216890 -1.541032 H -4.728387 -1.961797 -0.902431 C -5.793841 -0.303127 -1.434100 H -6.625959 -0.822327 -1.005720 H -5.469088 0.513227 -0.771780 H -5.959717 0.090932 -2.429856 NMA-30water-NPT-pos-1_05090 FINAL SINGLE POINT ENERGY -248.223611656097 Magnitude (Debye) : 4.33035 C -2.484162 -1.943060 -1.741481 H -1.554902 -1.729787 -2.337242 H -2.967079 -2.731345 -2.287018 H -2.155197 -2.291990 -0.773266 C -3.426670 -0.766862 -1.763039 O -3.108173 0.364451 -2.156936 N -4.618412 -1.217801 -1.537836 H -4.724362 -1.982164 -0.914878 C -5.792444 -0.303355 -1.421852 H -6.624552 -0.836975 -0.988855 H -5.462025 0.509246 -0.775791 H -5.961767 0.105848 -2.412724 NMA-30water-NPT-pos-1_05091 FINAL SINGLE POINT ENERGY -248.226657813485 Magnitude (Debye) : 4.26029 C -2.481385 -1.950082 -1.743053 H -1.561476 -1.722637 -2.319880 H -2.959526 -2.758566 -2.279871 H -2.171677 -2.282053 -0.754428 C -3.425663 -0.763056 -1.764359 O -3.108769 0.358213 -2.156766 N -4.619977 -1.217881 -1.534340 H -4.719113 -2.012592 -0.923932 C -5.789716 -0.303486 -1.409755 H -6.624056 -0.852117 -0.973418 H -5.456928 0.505906 -0.779612 H -5.968054 0.120114 -2.396518 NMA-30water-NPT-pos-1_05092 FINAL SINGLE POINT ENERGY -248.228670239023 Magnitude (Debye) : 4.18314 C -2.477426 -1.956755 -1.745044 H -1.572061 -1.714528 -2.298368 H -2.953048 -2.787845 -2.271117 H -2.189915 -2.270920 -0.733991 C -3.423284 -0.760224 -1.766162 O -3.109317 0.352379 -2.156566 N -4.623423 -1.217438 -1.530339 H -4.712302 -2.047090 -0.933477 C -5.785924 -0.303823 -1.397916 H -6.622070 -0.865391 -0.960536 H -5.452895 0.505395 -0.780269 H -5.978414 0.132547 -2.380844 NMA-30water-NPT-pos-1_05093 FINAL SINGLE POINT ENERGY -248.229538480132 Magnitude (Debye) : 4.10959 C -2.472863 -1.963222 -1.747015 H -1.581618 -1.705404 -2.275895 H -2.946157 -2.815765 -2.259535 H -2.209884 -2.258200 -0.714760 C -3.419887 -0.759068 -1.768285 O -3.109710 0.347292 -2.156435 N -4.628436 -1.216839 -1.525668 H -4.703930 -2.078905 -0.947334 C -5.781369 -0.304564 -1.386435 H -6.616937 -0.874915 -0.950832 H -5.449241 0.509160 -0.775608 H -5.992416 0.142023 -2.365185 NMA-30water-NPT-pos-1_05094 FINAL SINGLE POINT ENERGY -248.230477352028 Magnitude (Debye) : 4.05112 C -2.468342 -1.969630 -1.748515 H -1.584543 -1.694963 -2.255905 H -2.937616 -2.839473 -2.244463 H -2.231295 -2.243742 -0.699135 C -3.415917 -0.760186 -1.770602 O -3.109887 0.343236 -2.156478 N -4.634621 -1.216361 -1.520304 H -4.694566 -2.102895 -0.967694 C -5.776318 -0.305716 -1.375354 H -6.608234 -0.879707 -0.944172 H -5.445848 0.517057 -0.765012 H -6.009408 0.147673 -2.349105 NMA-30water-NPT-pos-1_05095 FINAL SINGLE POINT ENERGY -248.232345070047 Magnitude (Debye) : 4.01655 C -2.464352 -1.976026 -1.749215 H -1.577042 -1.683206 -2.240671 H -2.926753 -2.857341 -2.226116 H -2.253497 -2.227719 -0.688519 C -3.411840 -0.763961 -1.773046 O -3.109829 0.340373 -2.156772 N -4.641536 -1.216123 -1.514373 H -4.685282 -2.116627 -0.994781 C -5.770960 -0.307074 -1.364646 H -6.596873 -0.879840 -0.939604 H -5.443198 0.527218 -0.749505 H -6.028554 0.149028 -2.332404 NMA-30water-NPT-pos-1_05096 FINAL SINGLE POINT ENERGY -248.234475711998 Magnitude (Debye) : 4.01051 C -2.461030 -1.982263 -1.749006 H -1.559269 -1.671116 -2.230186 H -2.913594 -2.869278 -2.205623 H -2.275488 -2.210616 -0.683008 C -3.408066 -0.770497 -1.775631 O -3.109563 0.338706 -2.157342 N -4.648705 -1.216062 -1.508129 H -4.677445 -2.120778 -1.027058 C -5.765403 -0.308300 -1.354230 H -6.584871 -0.876377 -0.935495 H -5.442037 0.536789 -0.731185 H -6.048892 0.146082 -2.315206 NMA-30water-NPT-pos-1_05097 FINAL SINGLE POINT ENERGY -248.235340050527 Magnitude (Debye) : 4.03343 C -2.458137 -1.987990 -1.747987 H -1.535243 -1.660728 -2.222413 H -2.898833 -2.876725 -2.184848 H -2.296031 -2.193140 -0.681373 C -3.404916 -0.779595 -1.778443 O -3.109134 0.338069 -2.158146 N -4.655637 -1.215926 -1.501907 H -4.672487 -2.119222 -1.061606 C -5.759704 -0.309024 -1.344016 H -6.574783 -0.871017 -0.929849 H -5.442943 0.542992 -0.712397 H -6.069409 0.139279 -2.297966 NMA-30water-NPT-pos-1_05098 FINAL SINGLE POINT ENERGY -248.234517728131 Magnitude (Debye) : 4.08347 C -2.455240 -1.992738 -1.746353 H -1.510648 -1.654411 -2.214617 H -2.883623 -2.882262 -2.166002 H -2.313828 -2.176102 -0.681358 C -3.402596 -0.790795 -1.781613 O -3.108593 0.338158 -2.159085 N -4.661841 -1.215320 -1.496065 H -4.671685 -2.118332 -1.094794 C -5.753923 -0.308964 -1.333911 H -6.568808 -0.865499 -0.920814 H -5.446017 0.543980 -0.695056 H -6.089119 0.129414 -2.281390 NMA-30water-NPT-pos-1_05099 FINAL SINGLE POINT ENERGY -248.233341298614 Magnitude (Debye) : 4.15710 C -2.451912 -1.996072 -1.744285 H -1.490520 -1.654032 -2.204582 H -2.869163 -2.888737 -2.151084 H -2.327735 -2.160268 -0.680318 C -3.401207 -0.803454 -1.785282 O -3.107975 0.338580 -2.160015 N -4.666851 -1.213873 -1.490886 H -4.676000 -2.124542 -1.123578 C -5.748190 -0.308002 -1.323828 H -6.567818 -0.860910 -0.907241 H -5.450777 0.539309 -0.680236 H -6.107147 0.117493 -2.266262 NMA-30water-NPT-pos-1_05100 FINAL SINGLE POINT ENERGY -248.232984937205 Magnitude (Debye) : 4.24791 C -2.447878 -1.997742 -1.741896 H -1.477955 -1.660468 -2.191184 H -2.856167 -2.898060 -2.141260 H -2.336951 -2.146251 -0.676117 C -3.400764 -0.816848 -1.789570 O -3.107306 0.338922 -2.160782 N -4.670264 -1.211509 -1.486476 H -4.686019 -2.140449 -1.147011 C -5.742753 -0.306227 -1.313690 H -6.570879 -0.857315 -0.889018 H -5.456204 0.530067 -0.667997 H -6.122780 0.104556 -2.253228 NMA-30water-NPT-pos-1_05101 FINAL SINGLE POINT ENERGY -248.232991928678 Magnitude (Debye) : 4.34610 C -2.443095 -1.997790 -1.739199 H -1.473646 -1.673469 -2.174512 H -2.844523 -2.910262 -2.136471 H -2.341149 -2.134453 -0.667935 C -3.401231 -0.830258 -1.794563 O -3.106612 0.338796 -2.161255 N -4.671798 -1.208583 -1.482752 H -4.701894 -2.162761 -1.166504 C -5.737970 -0.303900 -1.303466 H -6.575610 -0.853930 -0.866981 H -5.460902 0.518718 -0.657430 H -6.135495 0.091541 -2.242601 NMA-30water-NPT-pos-1_05102 FINAL SINGLE POINT ENERGY -248.232398279655 Magnitude (Debye) : 4.44089 C -2.437768 -1.996550 -1.736103 H -1.475774 -1.691702 -2.155826 H -2.833398 -2.923491 -2.135516 H -2.340493 -2.125072 -0.656563 C -3.402544 -0.843039 -1.800313 O -3.105934 0.337881 -2.161345 N -4.671335 -1.205718 -1.479548 H -4.723228 -2.184531 -1.184506 C -5.734249 -0.301374 -1.293194 H -6.579138 -0.849678 -0.842499 H -5.463349 0.508554 -0.647001 H -6.144968 0.079212 -2.234262 NMA-30water-NPT-pos-1_05103 FINAL SINGLE POINT ENERGY -248.231282700507 Magnitude (Debye) : 4.52341 C -2.432320 -1.994548 -1.732421 H -1.480210 -1.712936 -2.137374 H -2.821731 -2.934946 -2.136571 H -2.335557 -2.118157 -0.644000 C -3.404612 -0.854648 -1.806841 O -3.105335 0.335932 -2.161021 N -4.668955 -1.203510 -1.476718 H -4.749031 -2.199055 -1.203051 C -5.731933 -0.298983 -1.282967 H -6.579048 -0.843729 -0.816994 H -5.462240 0.502721 -0.635271 H -6.151056 0.068167 -2.227690 NMA-30water-NPT-pos-1_05104 FINAL SINGLE POINT ENERGY -248.230678946070 Magnitude (Debye) : 4.58754 C -2.427273 -1.992350 -1.727924 H -1.481441 -1.734477 -2.121916 H -2.808747 -2.942067 -2.137798 H -2.327180 -2.113646 -0.632627 C -3.407308 -0.864663 -1.814141 O -3.104888 0.332788 -2.160292 N -4.664909 -1.202343 -1.474170 H -4.777879 -2.202346 -1.223164 C -5.731208 -0.296926 -1.272875 H -6.573975 -0.835822 -0.791572 H -5.456842 0.503047 -0.621802 H -6.153801 0.058881 -2.222113 NMA-30water-NPT-pos-1_05105 FINAL SINGLE POINT ENERGY -248.231279995868 Magnitude (Debye) : 4.62952 C -2.423055 -1.990407 -1.722441 H -1.474706 -1.753907 -2.111785 H -2.794262 -2.943410 -2.137811 H -2.316308 -2.111403 -0.624401 C -3.410458 -0.872788 -1.822173 O -3.104664 0.328362 -2.159203 N -4.659575 -1.202317 -1.471859 H -4.808217 -2.193990 -1.244893 C -5.732031 -0.295203 -1.262948 H -6.563834 -0.826357 -0.766803 H -5.447203 0.509324 -0.607704 H -6.153440 0.051746 -2.216709 NMA-30water-NPT-pos-1_05106 FINAL SINGLE POINT ENERGY -248.232522389970 Magnitude (Debye) : 4.64768 C -2.419761 -1.988949 -1.715961 H -1.458666 -1.769795 -2.107809 H -2.778733 -2.939037 -2.135930 H -2.303852 -2.111224 -0.620311 C -3.413830 -0.878857 -1.830865 O -3.104711 0.322648 -2.157810 N -4.653384 -1.203242 -1.469768 H -4.838729 -2.177192 -1.267544 C -5.734117 -0.293636 -1.253157 H -6.549757 -0.816334 -0.742641 H -5.434075 0.519571 -0.595364 H -6.150421 0.047083 -2.210786 NMA-30water-NPT-pos-1_05107 FINAL SINGLE POINT ENERGY -248.232985364931 Magnitude (Debye) : 4.64237 C -2.417077 -1.987959 -1.708664 H -1.436420 -1.781824 -2.108930 H -2.763153 -2.930515 -2.132242 H -2.290576 -2.112851 -0.620161 C -3.417143 -0.882835 -1.840100 O -3.105037 0.315713 -2.156176 N -4.646748 -1.204686 -1.467889 H -4.868659 -2.158158 -1.290015 C -5.736974 -0.291949 -1.243460 H -6.533783 -0.807158 -0.718485 H -5.418592 0.531035 -0.587526 H -6.145397 0.045109 -2.203911 NMA-30water-NPT-pos-1_05108 FINAL SINGLE POINT ENERGY -248.232203357301 Magnitude (Debye) : 4.61502 C -2.414431 -1.987232 -1.700870 H -1.413775 -1.790290 -2.112901 H -2.748836 -2.920571 -2.127494 H -2.277040 -2.115979 -0.622607 C -3.420083 -0.884829 -1.849710 O -3.105602 0.307709 -2.154362 N -4.640016 -1.206118 -1.466190 H -4.897814 -2.144143 -1.311283 C -5.739989 -0.289875 -1.233842 H -6.518266 -0.800263 -0.693452 H -5.401910 0.541242 -0.586332 H -6.139202 0.045902 -2.195936 NMA-30water-NPT-pos-1_05109 FINAL SINGLE POINT ENERGY -248.231075217433 Magnitude (Debye) : 4.56616 C -2.411248 -1.986491 -1.692947 H -1.396529 -1.795568 -2.117359 H -2.737121 -2.912367 -2.122776 H -2.263611 -2.120282 -0.625485 C -3.422341 -0.885096 -1.859477 O -3.106324 0.298879 -2.152434 N -4.633506 -1.207165 -1.464588 H -4.925892 -2.139990 -1.331010 C -5.742563 -0.287247 -1.224323 H -6.505092 -0.796611 -0.666858 H -5.384936 0.548686 -0.592726 H -6.132816 0.049351 -2.186972 NMA-30water-NPT-pos-1_05110 FINAL SINGLE POINT ENERGY -248.230311254757 Magnitude (Debye) : 4.49403 C -2.407141 -1.985505 -1.685259 H -1.388650 -1.797875 -2.120549 H -2.729001 -2.908442 -2.119010 H -2.250539 -2.125419 -0.626414 C -3.423672 -0.884047 -1.869145 O -3.107101 0.289556 -2.150484 N -4.627581 -1.207819 -1.462951 H -4.951510 -2.145353 -1.349754 C -5.744246 -0.284057 -1.214946 H -6.494980 -0.796228 -0.638751 H -5.368177 0.553134 -0.606247 H -6.127311 0.055132 -2.177295 NMA-30water-NPT-pos-1_05111 FINAL SINGLE POINT ENERGY -248.229786059190 Magnitude (Debye) : 4.39719 C -2.401999 -1.984199 -1.678117 H -1.391598 -1.797237 -2.121638 H -2.724805 -2.909718 -2.116434 H -2.238086 -2.131020 -0.623611 C -3.423938 -0.882236 -1.878430 O -3.107828 0.280164 -2.148639 N -4.622670 -1.208387 -1.461149 H -4.972082 -2.155488 -1.368514 C -5.744816 -0.280474 -1.205764 H -6.487298 -0.798067 -0.610133 H -5.351671 0.555637 -0.625129 H -6.123766 0.062686 -2.167223 NMA-30water-NPT-pos-1_05112 FINAL SINGLE POINT ENERGY -248.229242661822 Magnitude (Debye) : 4.27948 C -2.395993 -1.982696 -1.671736 H -1.404203 -1.793505 -2.120811 H -2.724103 -2.915164 -2.114392 H -2.226638 -2.136641 -0.616601 C -3.423139 -0.880323 -1.887039 O -3.108409 0.271185 -2.147058 N -4.619181 -1.209261 -1.459103 H -4.984849 -2.164593 -1.388090 C -5.744266 -0.276797 -1.196854 H -6.480501 -0.800318 -0.582694 H -5.335017 0.558238 -0.646686 H -6.123157 0.071241 -2.156980 NMA-30water-NPT-pos-1_05113 FINAL SINGLE POINT ENERGY -248.228624160654 Magnitude (Debye) : 4.15216 C -2.389544 -1.981270 -1.666176 H -1.422836 -1.786361 -2.119280 H -2.725884 -2.922376 -2.111605 H -2.216731 -2.141723 -0.606433 C -3.421408 -0.879016 -1.894674 O -3.108756 0.263126 -2.145916 N -4.617402 -1.210705 -1.456808 H -4.988034 -2.168617 -1.408780 C -5.742721 -0.273356 -1.188320 H -6.472878 -0.800988 -0.558205 H -5.317593 0.563307 -0.667971 H -6.126229 0.079862 -2.146597 NMA-30water-NPT-pos-1_05114 FINAL SINGLE POINT ENERGY -248.228236913392 Magnitude (Debye) : 4.03153 C -2.383235 -1.980252 -1.661344 H -1.442009 -1.775351 -2.119106 H -2.728889 -2.928631 -2.106711 H -2.208938 -2.145628 -0.595254 C -3.418980 -0.878974 -1.901050 O -3.108792 0.256459 -2.145382 N -4.617436 -1.212772 -1.454326 H -4.981460 -2.166512 -1.430433 C -5.740323 -0.270392 -1.180278 H -6.463198 -0.798448 -0.537916 H -5.298986 0.572535 -0.686601 H -6.133400 0.087540 -2.135879 NMA-30water-NPT-pos-1_05115 FINAL SINGLE POINT ENERGY -248.228454993100 Magnitude (Debye) : 3.93430 C -2.377659 -1.979923 -1.657053 H -1.455915 -1.760080 -2.122572 H -2.731922 -2.931832 -2.098773 H -2.203678 -2.147712 -0.585496 C -3.416142 -0.880708 -1.905911 O -3.108455 0.251547 -2.145584 N -4.619177 -1.215277 -1.451754 H -4.966670 -2.160460 -1.452631 C -5.737132 -0.267962 -1.172828 H -6.451064 -0.791787 -0.522162 H -5.279443 0.586018 -0.701384 H -6.144705 0.093313 -2.124461 NMA-30water-NPT-pos-1_05116 FINAL SINGLE POINT ENERGY -248.229396409267 Magnitude (Debye) : 3.87306 C -2.373204 -1.980413 -1.653146 H -1.460864 -1.740660 -2.131023 H -2.734058 -2.931075 -2.087571 H -2.201056 -2.147419 -0.579078 C -3.413162 -0.884477 -1.909052 O -3.107697 0.248583 -2.146590 N -4.622322 -1.217837 -1.449198 H -4.946608 -2.155310 -1.474920 C -5.733072 -0.265923 -1.166046 H -6.436991 -0.780962 -0.510214 H -5.259991 0.602066 -0.712389 H -6.159783 0.096375 -2.111927 NMA-30water-NPT-pos-1_05117 FINAL SINGLE POINT ENERGY -248.230708388956 Magnitude (Debye) : 3.85306 C -2.369880 -1.981630 -1.649615 H -1.457183 -1.718201 -2.143821 H -2.734765 -2.926853 -2.073684 H -2.200772 -2.144359 -0.576866 C -3.410240 -0.890228 -1.910333 O -3.106486 0.247554 -2.148392 N -4.626436 -1.220004 -1.446746 H -4.924702 -2.156703 -1.496987 C -5.727948 -0.263990 -1.159998 H -6.422264 -0.766732 -0.500367 H -5.242095 0.617886 -0.720487 H -6.177935 0.096173 -2.097970 NMA-30water-NPT-pos-1_05118 FINAL SINGLE POINT ENERGY -248.231752346731 Magnitude (Debye) : 3.87078 C -2.367361 -1.983260 -1.646620 H -1.448755 -1.694845 -2.158443 H -2.733957 -2.920990 -2.058401 H -2.202160 -2.138359 -0.578452 C -3.407498 -0.897603 -1.909693 O -3.104815 0.248242 -2.150914 N -4.631077 -1.221509 -1.444470 H -4.903582 -2.167785 -1.518599 C -5.721525 -0.261859 -1.154750 H -6.408556 -0.750386 -0.490308 H -5.227103 0.630663 -0.726764 H -6.198245 0.092456 -2.082537 NMA-30water-NPT-pos-1_05119 FINAL SINGLE POINT ENERGY -248.231935285045 Magnitude (Debye) : 3.91471 C -2.365190 -1.984867 -1.644413 H -1.440705 -1.673217 -2.171653 H -2.731943 -2.916229 -2.043444 H -2.204300 -2.129478 -0.582259 C -3.404998 -0.906007 -1.907157 O -3.102713 0.250270 -2.154037 N -4.635885 -1.222451 -1.442455 H -4.884368 -2.186655 -1.539270 C -5.713664 -0.259310 -1.150348 H -6.397308 -0.733262 -0.477791 H -5.215797 0.638454 -0.732099 H -6.219734 0.085281 -2.065907 NMA-30water-NPT-pos-1_05120 FINAL SINGLE POINT ENERGY -248.231228401319 Magnitude (Debye) : 3.97047 C -2.362984 -1.986028 -1.643251 H -1.437245 -1.655713 -2.180729 H -2.729191 -2.915408 -2.030502 H -2.206195 -2.117987 -0.586022 C -3.402784 -0.914705 -1.902834 O -3.100250 0.253166 -2.157624 N -4.640591 -1.223244 -1.440816 H -4.867188 -2.207285 -1.558047 C -5.704423 -0.256285 -1.146781 H -6.389022 -0.716217 -0.461428 H -5.208168 0.640689 -0.736958 H -6.241476 0.074961 -2.048649 NMA-30water-NPT-pos-1_05121 FINAL SINGLE POINT ENERGY -248.230266601825 Magnitude (Debye) : 4.02666 C -2.360548 -1.986477 -1.643320 H -1.440590 -1.644006 -2.184148 H -2.725959 -2.920345 -2.020683 H -2.206967 -2.104302 -0.587602 C -3.400907 -0.922934 -1.896906 O -3.097533 0.256431 -2.161543 N -4.644971 -1.224377 -1.439687 H -4.852155 -2.222954 -1.573715 C -5.694109 -0.252912 -1.143958 H -6.382880 -0.699374 -0.441208 H -5.203379 0.638331 -0.741348 H -6.262646 0.061987 -2.031488 NMA-30water-NPT-pos-1_05122 FINAL SINGLE POINT ENERGY -248.229544699309 Magnitude (Debye) : 4.07694 C -2.357907 -1.986197 -1.644674 H -1.450645 -1.638785 -2.181836 H -2.721999 -2.930974 -2.014130 H -2.206045 -2.088915 -0.585891 C -3.399436 -0.929984 -1.889608 O -3.094690 0.259593 -2.165674 N -4.648819 -1.226199 -1.439185 H -4.839874 -2.229124 -1.585206 C -5.683236 -0.249472 -1.141728 H -6.376969 -0.682294 -0.418390 H -5.199895 0.633705 -0.744900 H -6.282496 0.046944 -2.015119 NMA-30water-NPT-pos-1_05123 FINAL SINGLE POINT ENERGY -248.228903600359 Magnitude (Debye) : 4.11902 C -2.355303 -1.985419 -1.647183 H -1.465006 -1.639637 -2.175217 H -2.716589 -2.945325 -2.010069 H -2.203247 -2.072363 -0.581343 C -3.398441 -0.935264 -1.881209 O -3.091853 0.262241 -2.169907 N -4.651940 -1.228818 -1.439385 H -4.831447 -2.224757 -1.591933 C -5.672407 -0.246308 -1.139925 H -6.368985 -0.664424 -0.394889 H -5.195822 0.629924 -0.747104 H -6.300308 0.030447 -2.000062 NMA-30water-NPT-pos-1_05124 FINAL SINGLE POINT ENERGY -248.227954235514 Magnitude (Debye) : 4.15311 C -2.353137 -1.984531 -1.650520 H -1.479249 -1.645086 -2.167061 H -2.708882 -2.960355 -2.007220 H -2.198741 -2.055244 -0.575790 C -3.397975 -0.938333 -1.871996 O -3.089140 0.264047 -2.174139 N -4.654158 -1.232064 -1.440293 H -4.828293 -2.212590 -1.593965 C -5.662175 -0.243717 -1.138389 H -6.356966 -0.645504 -0.372538 H -5.189464 0.629878 -0.747716 H -6.315367 0.013120 -1.986610 NMA-30water-NPT-pos-1_05125 FINAL SINGLE POINT ENERGY -248.226942551052 Magnitude (Debye) : 4.18130 C -2.351866 -1.983939 -1.654232 H -1.487906 -1.652950 -2.160892 H -2.698320 -2.973074 -2.004311 H -2.192887 -2.038225 -0.571666 C -3.398043 -0.938920 -1.862259 O -3.086637 0.264773 -2.178265 N -4.655306 -1.235516 -1.441846 H -4.831916 -2.198604 -1.592025 C -5.652913 -0.241834 -1.136975 H -6.339766 -0.625760 -0.352560 H -5.179921 0.635065 -0.747199 H -6.327009 -0.004397 -1.974873 NMA-30water-NPT-pos-1_05126 FINAL SINGLE POINT ENERGY -248.226988495061 Magnitude (Debye) : 4.20698 C -2.351811 -1.983914 -1.657883 H -1.486540 -1.661172 -2.159710 H -2.684901 -2.981410 -2.000441 H -2.186052 -2.022015 -0.571093 C -3.398580 -0.936930 -1.852269 O -3.084387 0.264279 -2.182172 N -4.655236 -1.238625 -1.443920 H -4.843525 -2.190031 -1.587180 C -5.644733 -0.240587 -1.135535 H -6.317229 -0.605899 -0.335285 H -5.167407 0.644954 -0.746921 H -6.334710 -0.021448 -1.964877 NMA-30water-NPT-pos-1_05127 FINAL SINGLE POINT ENERGY -248.228615255460 Magnitude (Debye) : 4.23248 C -2.352963 -1.984477 -1.661218 H -1.474231 -1.668800 -2.164524 H -2.669260 -2.984695 -1.995273 H -2.178463 -2.007303 -0.575217 C -3.399451 -0.932442 -1.842279 O -3.082388 0.262520 -2.185747 N -4.653858 -1.240984 -1.446386 H -4.863404 -2.191540 -1.580211 C -5.637502 -0.239733 -1.133940 H -6.290160 -0.586988 -0.320109 H -5.153045 0.657347 -0.748872 H -6.338221 -0.037377 -1.956660 NMA-30water-NPT-pos-1_05128 FINAL SINGLE POINT ENERGY -248.230540694148 Magnitude (Debye) : 4.25555 C -2.354931 -1.985385 -1.664234 H -1.454367 -1.676257 -2.173910 H -2.652609 -2.983793 -1.989074 H -2.170133 -1.994690 -0.583907 C -3.400475 -0.925707 -1.832519 O -3.080614 0.259553 -2.188895 N -4.651220 -1.242580 -1.449150 H -4.890225 -2.201911 -1.571137 C -5.630936 -0.238959 -1.132113 H -6.260134 -0.570252 -0.305663 H -5.138326 0.669438 -0.755080 H -6.337674 -0.051587 -1.950310 NMA-30water-NPT-pos-1_05129 FINAL SINGLE POINT ENERGY -248.231122424849 Magnitude (Debye) : 4.26877 C -2.357122 -1.986235 -1.667112 H -1.432888 -1.684661 -2.185059 H -2.636581 -2.980885 -1.982606 H -2.160866 -1.984641 -0.595788 C -3.401456 -0.917133 -1.823201 O -3.079035 0.255528 -2.191561 N -4.647540 -1.243752 -1.452152 H -4.921023 -2.214815 -1.559449 C -5.624722 -0.237986 -1.130049 H -6.229115 -0.556820 -0.290245 H -5.124585 0.678880 -0.767066 H -6.333621 -0.063604 -1.945926 NMA-30water-NPT-pos-1_05130 FINAL SINGLE POINT ENERGY -248.230450218041 Magnitude (Debye) : 4.26308 C -2.358968 -1.986609 -1.670099 H -1.415690 -1.694948 -2.195234 H -2.622959 -2.978807 -1.976873 H -2.150326 -1.977464 -0.608594 C -3.402213 -0.907268 -1.814507 O -3.077633 0.250684 -2.193745 N -4.643177 -1.244926 -1.455334 H -4.952020 -2.222861 -1.544753 C -5.618622 -0.236648 -1.127798 H -6.198923 -0.547430 -0.272494 H -5.112663 0.684454 -0.785524 H -6.326961 -0.073153 -1.943519 NMA-30water-NPT-pos-1_05131 FINAL SINGLE POINT ENERGY -248.229719764878 Magnitude (Debye) : 4.23218 C -2.360088 -1.986206 -1.673416 H -1.406938 -1.707408 -2.202672 H -2.613330 -2.979974 -1.972723 H -2.138176 -1.973321 -0.619841 C -3.402601 -0.896764 -1.806584 O -3.076395 0.245338 -2.195502 N -4.638545 -1.246380 -1.458613 H -4.979673 -2.221016 -1.527162 C -5.612536 -0.234920 -1.125427 H -6.170732 -0.542189 -0.252092 H -5.102754 0.686321 -0.810235 H -6.318798 -0.080198 -1.942897 NMA-30water-NPT-pos-1_05132 FINAL SINGLE POINT ENERGY -248.229515613822 Magnitude (Debye) : 4.17594 C -2.360335 -1.984937 -1.677189 H -1.408409 -1.721615 -2.206907 H -2.608776 -2.985258 -1.970472 H -2.124268 -1.972280 -0.627672 C -3.402515 -0.886349 -1.799528 O -3.075312 0.239863 -2.196929 N -4.634031 -1.248147 -1.461888 H -5.001431 -2.208042 -1.507287 C -5.606517 -0.232924 -1.122985 H -6.144863 -0.540492 -0.230095 H -5.094395 0.685961 -0.840166 H -6.310271 -0.084960 -1.943589 NMA-30water-NPT-pos-1_05133 FINAL SINGLE POINT ENERGY -248.229184285816 Magnitude (Debye) : 4.10256 C -2.359790 -1.982954 -1.681394 H -1.419353 -1.736520 -2.208809 H -2.609741 -2.993494 -1.969760 H -2.108805 -1.974353 -0.631568 C -3.401897 -0.876777 -1.793380 O -3.074362 0.234672 -2.198153 N -4.629923 -1.250001 -1.465049 H -5.016180 -2.186692 -1.486025 C -5.600721 -0.230884 -1.120503 H -6.120976 -0.541162 -0.208646 H -5.086627 0.685783 -0.873727 H -6.302410 -0.087888 -1.944860 NMA-30water-NPT-pos-1_05134 FINAL SINGLE POINT ENERGY -248.227778424381 Magnitude (Debye) : 4.02877 C -2.358728 -1.980590 -1.685823 H -1.436602 -1.750599 -2.210508 H -2.616115 -3.001973 -1.969729 H -2.092390 -1.979493 -0.632516 C -3.400718 -0.868779 -1.788118 O -3.073502 0.230178 -2.199301 N -4.626355 -1.251485 -1.467998 H -5.024436 -2.163202 -1.464255 C -5.595316 -0.229037 -1.118013 H -6.098462 -0.542729 -0.190218 H -5.078361 0.688343 -0.909135 H -6.296045 -0.089591 -1.945793 NMA-30water-NPT-pos-1_05135 FINAL SINGLE POINT ENERGY -248.225610623696 Magnitude (Debye) : 3.97592 C -2.357553 -1.978238 -1.690106 H -1.455105 -1.762096 -2.215085 H -2.627430 -3.007537 -1.969405 H -2.075881 -1.987537 -0.632548 C -3.398953 -0.862984 -1.783676 O -3.072656 0.226756 -2.200477 N -4.623293 -1.252016 -1.470659 H -5.027961 -2.145620 -1.442524 C -5.590381 -0.227533 -1.115562 H -6.076818 -0.543748 -0.176790 H -5.068923 0.695289 -0.944796 H -6.291771 -0.090752 -1.945437 NMA-30water-NPT-pos-1_05136 FINAL SINGLE POINT ENERGY -248.224390012826 Magnitude (Debye) : 3.96187 C -2.356675 -1.976240 -1.693814 H -1.469405 -1.769449 -2.225766 H -2.643056 -3.007640 -1.968048 H -2.060131 -1.998146 -0.633931 C -3.396570 -0.859853 -1.779963 O -3.071732 0.224696 -2.201744 N -4.620633 -1.251133 -1.472990 H -5.028414 -2.140403 -1.420922 C -5.585845 -0.226354 -1.113233 H -6.055890 -0.543042 -0.169255 H -5.058505 0.706532 -0.979490 H -6.289977 -0.092036 -1.942959 NMA-30water-NPT-pos-1_05137 FINAL SINGLE POINT ENERGY -248.225097067134 Magnitude (Debye) : 3.99140 C -2.356337 -1.974799 -1.696627 H -1.476057 -1.771868 -2.244531 H -2.662359 -3.001026 -1.965380 H -2.045726 -2.010801 -0.638426 C -3.393521 -0.859608 -1.776898 O -3.070649 0.224163 -2.203125 N -4.618352 -1.248762 -1.474968 H -5.025612 -2.148676 -1.399369 C -5.581513 -0.225313 -1.111165 H -6.035972 -0.539874 -0.167140 H -5.048201 0.720226 -1.012315 H -6.290914 -0.094015 -1.937785 NMA-30water-NPT-pos-1_05138 FINAL SINGLE POINT ENERGY -248.226808879323 Magnitude (Debye) : 4.05446 C -2.356464 -1.973935 -1.698479 H -1.475573 -1.769736 -2.270866 H -2.684821 -2.988006 -1.961674 H -2.032820 -2.024850 -0.646804 C -3.389759 -0.862200 -1.774443 O -3.069360 0.225168 -2.204601 N -4.616560 -1.245267 -1.476571 H -5.017296 -2.165715 -1.378051 C -5.577144 -0.224125 -1.109562 H -6.017791 -0.533996 -0.168644 H -5.039572 0.733581 -1.042524 H -6.294764 -0.097132 -1.929677 NMA-30water-NPT-pos-1_05139 FINAL SINGLE POINT ENERGY -248.228300177081 Magnitude (Debye) : 4.13280 C -2.356717 -1.973518 -1.699589 H -1.472009 -1.764468 -2.301826 H -2.710119 -2.970387 -1.957698 H -2.021084 -2.039598 -0.658662 C -3.385262 -0.867302 -1.772614 O -3.067876 0.227571 -2.206128 N -4.615402 -1.241229 -1.477774 H -5.000748 -2.184179 -1.357490 C -5.572545 -0.222503 -1.108670 H -6.002321 -0.525583 -0.171042 H -5.034050 0.743959 -1.069435 H -6.301666 -0.101691 -1.918748 NMA-30water-NPT-pos-1_05140 FINAL SINGLE POINT ENERGY -248.229427337175 Magnitude (Debye) : 4.20866 C -2.356680 -1.973337 -1.700353 H -1.470638 -1.757945 -2.333363 H -2.738117 -2.951026 -1.954532 H -2.009781 -2.054413 -0.672532 C -3.380059 -0.874352 -1.771474 O -3.066252 0.231097 -2.207642 N -4.614940 -1.237188 -1.478577 H -4.974462 -2.197674 -1.338260 C -5.567640 -0.220246 -1.108721 H -5.990442 -0.515023 -0.171488 H -5.032483 0.749711 -1.092468 H -6.311695 -0.107873 -1.905404 NMA-30water-NPT-pos-1_05141 FINAL SINGLE POINT ENERGY -248.230757746819 Magnitude (Debye) : 4.26943 C -2.356039 -1.973208 -1.701210 H -1.475756 -1.751975 -2.361794 H -2.768685 -2.932978 -1.953248 H -1.997943 -2.068820 -0.686303 C -3.374250 -0.882625 -1.771107 O -3.064580 0.235388 -2.209073 N -4.615103 -1.233509 -1.479017 H -4.938783 -2.202610 -1.320667 C -5.562522 -0.217294 -1.109846 H -5.982505 -0.502622 -0.168047 H -5.034901 0.750623 -1.111240 H -6.324795 -0.115761 -1.890218 NMA-30water-NPT-pos-1_05142 FINAL SINGLE POINT ENERGY -248.232263312866 Magnitude (Debye) : 4.30958 C -2.354668 -1.973067 -1.702538 H -1.489602 -1.747966 -2.384686 H -2.801328 -2.918425 -1.954540 H -1.984665 -2.082525 -0.697936 C -3.368002 -0.891310 -1.771595 O -3.062956 0.240046 -2.210348 N -4.615676 -1.230330 -1.479172 H -4.895787 -2.198771 -1.304529 C -5.557448 -0.213753 -1.112013 H -5.978027 -0.488410 -0.160475 H -5.040482 0.748013 -1.125650 H -6.340679 -0.125361 -1.873791 NMA-30water-NPT-pos-1_05143 FINAL SINGLE POINT ENERGY -248.233110540524 Magnitude (Debye) : 4.33005 C -2.352646 -1.973027 -1.704563 H -1.512067 -1.746773 -2.401250 H -2.834816 -2.907921 -1.958440 H -1.969435 -2.095370 -0.706267 C -3.361531 -0.899584 -1.772986 O -3.061452 0.244684 -2.211393 N -4.616328 -1.227552 -1.479162 H -4.848792 -2.189213 -1.289031 C -5.552794 -0.209876 -1.115032 H -5.975705 -0.472181 -0.150241 H -5.047703 0.744492 -1.135940 H -6.358720 -0.136598 -1.856629 NMA-30water-NPT-pos-1_05144 FINAL SINGLE POINT ENERGY -248.232474121519 Magnitude (Debye) : 4.33603 C -2.350225 -1.973353 -1.707289 H -1.540754 -1.748629 -2.412490 H -2.867109 -2.900459 -1.964311 H -1.952367 -2.107217 -0.711501 C -3.355066 -0.906678 -1.775277 O -3.060091 0.248961 -2.212128 N -4.616648 -1.224898 -1.479125 H -4.801596 -2.179351 -1.272737 C -5.548952 -0.205988 -1.118612 H -5.973766 -0.453733 -0.139785 H -5.054724 0.743283 -1.142680 H -6.377919 -0.149305 -1.839105 NMA-30water-NPT-pos-1_05145 FINAL SINGLE POINT ENERGY -248.230645004208 Magnitude (Debye) : 4.33349 C -2.347783 -1.974384 -1.710492 H -1.571281 -1.753136 -2.421157 H -2.895724 -2.894279 -1.971083 H -1.934182 -2.117864 -0.715107 C -3.348817 -0.911926 -1.778407 O -3.058839 0.252605 -2.212478 N -4.616233 -1.222061 -1.479189 H -4.757515 -2.174590 -1.253974 C -5.546226 -0.202372 -1.122439 H -5.970447 -0.433120 -0.131502 H -5.060008 0.747086 -1.146712 H -6.396991 -0.163192 -1.821521 NMA-30water-NPT-pos-1_05146 FINAL SINGLE POINT ENERGY -248.228665528394 Magnitude (Debye) : 4.32538 C -2.345747 -1.976437 -1.713792 H -1.598151 -1.759442 -2.431230 H -2.918339 -2.887835 -1.977609 H -1.915957 -2.127041 -0.719174 C -3.342964 -0.914812 -1.782268 O -3.057627 0.255431 -2.212387 N -4.614766 -1.218949 -1.479427 H -4.718719 -2.177045 -1.231609 C -5.544764 -0.199162 -1.126252 H -5.964401 -0.410772 -0.126942 H -5.062969 0.756855 -1.149049 H -6.414587 -0.177850 -1.804223 NMA-30water-NPT-pos-1_05147 FINAL SINGLE POINT ENERGY -248.227455572351 Magnitude (Debye) : 4.31026 C -2.344461 -1.979710 -1.716821 H -1.616495 -1.766686 -2.446465 H -2.933352 -2.880472 -1.982960 H -1.898761 -2.134473 -0.725624 C -3.337655 -0.915002 -1.786723 O -3.056375 0.257343 -2.211833 N -4.612054 -1.215781 -1.479820 H -4.686323 -2.184026 -1.205691 C -5.544539 -0.196290 -1.129875 H -5.954934 -0.387474 -0.126380 H -5.064222 0.771279 -1.150786 H -6.429570 -0.192774 -1.787725 NMA-30water-NPT-pos-1_05148 FINAL SINGLE POINT ENERGY -248.227388423308 Magnitude (Debye) : 4.28460 C -2.344034 -1.984206 -1.719440 H -1.624205 -1.774586 -2.468306 H -2.940229 -2.872710 -1.986609 H -1.883349 -2.139958 -0.735596 C -3.332999 -0.912368 -1.791622 O -3.055012 0.258333 -2.210846 N -4.608026 -1.212966 -1.480274 H -4.660910 -2.189915 -1.177331 C -5.545384 -0.193542 -1.133238 H -5.942072 -0.364263 -0.128743 H -5.065251 0.787383 -1.153037 H -6.441248 -0.207439 -1.772743 NMA-30water-NPT-pos-1_05149 FINAL SINGLE POINT ENERGY -248.228275551840 Magnitude (Debye) : 4.24539 C -2.344280 -1.989711 -1.721855 H -1.622808 -1.783683 -2.494752 H -2.939618 -2.866205 -1.988495 H -1.869978 -2.143418 -0.749126 C -3.329058 -0.907000 -1.796810 O -3.053492 0.258483 -2.209504 N -4.602719 -1.210869 -1.480673 H -4.642826 -2.189322 -1.148046 C -5.547053 -0.190667 -1.136365 H -5.926471 -0.342275 -0.131871 H -5.067754 0.801791 -1.156879 H -6.449493 -0.221376 -1.760145 NMA-30water-NPT-pos-1_05150 FINAL SINGLE POINT ENERGY -248.229735617324 Magnitude (Debye) : 4.19112 C -2.344840 -1.995848 -1.724531 H -1.616246 -1.794965 -2.521385 H -2.933219 -2.863438 -1.988966 H -1.858368 -2.144913 -0.765134 C -3.325851 -0.899213 -1.802132 O -3.051784 0.257962 -2.207934 N -4.596286 -1.209668 -1.480918 H -4.632158 -2.179138 -1.119127 C -5.549285 -0.187479 -1.139348 H -5.909169 -0.322578 -0.133144 H -5.073056 0.811878 -1.163282 H -6.454714 -0.234252 -1.750809 NMA-30water-NPT-pos-1_05151 FINAL SINGLE POINT ENERGY -248.231713517058 Magnitude (Debye) : 4.12206 C -2.345353 -2.002180 -1.728001 H -1.608828 -1.809266 -2.543493 H -2.923327 -2.867053 -1.988572 H -1.847831 -2.144604 -0.781704 C -3.323357 -0.889535 -1.807427 O -3.049866 0.257030 -2.206293 N -4.588978 -1.209299 -1.480956 H -4.628634 -2.159255 -1.091224 C -5.551858 -0.183923 -1.142283 H -5.891228 -0.305999 -0.130435 H -5.081777 0.816450 -1.173047 H -6.457683 -0.245909 -1.745422 NMA-30water-NPT-pos-1_05152 FINAL SINGLE POINT ENERGY -248.233978179051 Magnitude (Debye) : 4.04140 C -2.345588 -2.008326 -1.732708 H -1.603809 -1.826908 -2.557674 H -2.912105 -2.878874 -1.987723 H -1.837555 -2.142679 -0.796663 C -3.321513 -0.878689 -1.812518 O -3.047702 0.256031 -2.204751 N -4.581104 -1.209464 -1.480785 H -4.631595 -2.132476 -1.064101 C -5.554616 -0.180093 -1.145207 H -5.873396 -0.293015 -0.123065 H -5.093710 0.815966 -1.186754 H -6.459264 -0.256377 -1.744283 NMA-30water-NPT-pos-1_05153 FINAL SINGLE POINT ENERGY -248.235977121527 Magnitude (Debye) : 3.95743 C -2.345476 -2.014059 -1.738898 H -1.602817 -1.847617 -2.562528 H -2.900838 -2.898935 -1.986355 H -1.827021 -2.139254 -0.808339 C -3.320219 -0.867539 -1.817206 O -3.045222 0.255375 -2.203472 N -4.572983 -1.209686 -1.480456 H -4.640062 -2.103771 -1.036625 C -5.557464 -0.176219 -1.148063 H -5.855974 -0.283719 -0.112231 H -5.107876 0.812408 -1.204739 H -6.460132 -0.265851 -1.747177 NMA-30water-NPT-pos-1_05154 FINAL SINGLE POINT ENERGY -248.237095054946 Magnitude (Debye) : 3.88344 C -2.345102 -2.019349 -1.746562 H -1.605707 -1.870590 -2.558831 H -2.889667 -2.925128 -1.983839 H -1.816363 -2.134319 -0.816177 C -3.319340 -0.857004 -1.821279 O -3.042322 0.255499 -2.202596 N -4.564907 -1.209445 -1.480033 H -4.652831 -2.078507 -1.007286 C -5.560344 -0.172616 -1.150725 H -5.838959 -0.277861 -0.100589 H -5.122777 0.808772 -1.227099 H -6.460598 -0.274643 -1.753360 NMA-30water-NPT-pos-1_05155 FINAL SINGLE POINT ENERGY -248.236999678630 Magnitude (Debye) : 3.83443 C -2.344662 -2.024327 -1.755417 H -1.610593 -1.894622 -2.549451 H -2.877956 -2.953800 -1.979213 H -1.806465 -2.127758 -0.820890 C -3.318713 -0.847956 -1.824537 O -3.038885 0.256809 -2.202232 N -4.557145 -1.208378 -1.479517 H -4.668467 -2.059891 -0.975372 C -5.563200 -0.169600 -1.153072 H -5.822318 -0.274917 -0.091242 H -5.136876 0.808102 -1.253690 H -6.460620 -0.283130 -1.761686 NMA-30water-NPT-pos-1_05156 FINAL SINGLE POINT ENERGY -248.235750780949 Magnitude (Debye) : 3.82139 C -2.344414 -2.029198 -1.764953 H -1.614159 -1.918299 -2.538919 H -2.864968 -2.980915 -1.971592 H -1.798697 -2.119421 -0.824047 C -3.318155 -0.841098 -1.826838 O -3.034816 0.259611 -2.202456 N -4.549969 -1.206412 -1.478773 H -4.685161 -2.047375 -0.942114 C -5.565948 -0.167372 -1.155057 H -5.806210 -0.274170 -0.086686 H -5.149185 0.812235 -1.284079 H -6.459953 -0.291709 -1.770824 NMA-30water-NPT-pos-1_05157 FINAL SINGLE POINT ENERGY -248.233869217093 Magnitude (Debye) : 3.84782 C -2.344614 -2.034140 -1.774572 H -1.612609 -1.940292 -2.532266 H -2.850414 -3.003148 -1.960480 H -1.794441 -2.109218 -0.827394 C -3.317468 -0.836861 -1.828134 O -3.030072 0.264040 -2.203295 N -4.543669 -1.203715 -1.477552 H -4.700760 -2.037598 -0.910559 C -5.568453 -0.165943 -1.156763 H -5.791082 -0.274788 -0.088070 H -5.159658 0.820881 -1.317433 H -6.458360 -0.300759 -1.779491 NMA-30water-NPT-pos-1_05158 FINAL SINGLE POINT ENERGY -248.232294861757 Magnitude (Debye) : 3.90903 C -2.345398 -2.039226 -1.783793 H -1.603423 -1.959672 -2.533074 H -2.834702 -3.018589 -1.945934 H -1.794632 -2.097158 -0.832238 C -3.316444 -0.835348 -1.828494 O -3.024684 0.270027 -2.204730 N -4.538524 -1.200529 -1.475582 H -4.713143 -2.026808 -0.884225 C -5.570544 -0.165137 -1.158423 H -5.777651 -0.275911 -0.094872 H -5.169106 0.831712 -1.352453 H -6.455796 -0.310634 -1.786651 NMA-30water-NPT-pos-1_05159 FINAL SINGLE POINT ENERGY -248.231333886784 Magnitude (Debye) : 3.99406 C -2.346665 -2.044392 -1.792421 H -1.587056 -1.976060 -2.541742 H -2.818955 -3.027056 -1.928553 H -1.799466 -2.083348 -0.839074 C -3.314883 -0.836347 -1.828106 O -3.018757 0.277298 -2.206693 N -4.534761 -1.197028 -1.472676 H -4.720704 -2.012744 -0.865710 C -5.572058 -0.164675 -1.160394 H -5.766810 -0.276734 -0.104994 H -5.178705 0.841409 -1.387491 H -6.452515 -0.321662 -1.791628 NMA-30water-NPT-pos-1_05160 FINAL SINGLE POINT ENERGY -248.230532750388 Magnitude (Debye) : 4.08927 C -2.348084 -2.049439 -1.800570 H -1.567022 -1.989509 -2.555540 H -2.804868 -3.030060 -1.909366 H -1.808312 -2.067956 -0.847479 C -3.312618 -0.839401 -1.827245 O -3.012451 0.285428 -2.209074 N -4.532505 -1.193259 -1.468778 H -4.722679 -1.995380 -0.855914 C -5.572879 -0.164277 -1.163081 H -5.759465 -0.276552 -0.115349 H -5.189459 0.846937 -1.420823 H -6.449080 -0.334154 -1.794150 NMA-30water-NPT-pos-1_05161 FINAL SINGLE POINT ENERGY -248.229481366511 Magnitude (Debye) : 4.18184 C -2.349232 -2.054081 -1.808511 H -1.548254 -2.000274 -2.570322 H -2.794408 -3.030359 -1.889597 H -1.819825 -2.051179 -0.856248 C -3.309536 -0.843904 -1.826227 O -3.005947 0.293907 -2.211734 N -4.531741 -1.189124 -1.463986 H -4.719258 -1.976960 -0.853781 C -5.572964 -0.163750 -1.166831 H -5.756320 -0.274734 -0.122926 H -5.201839 0.846460 -1.450973 H -6.446260 -0.348392 -1.794292 NMA-30water-NPT-pos-1_05162 FINAL SINGLE POINT ENERGY -248.228365516223 Magnitude (Debye) : 4.26353 C -2.349747 -2.058012 -1.816510 H -1.535206 -2.008655 -2.582360 H -2.789349 -3.031017 -1.870395 H -1.832255 -2.033227 -0.863770 C -3.305593 -0.849203 -1.825358 O -2.999407 0.302212 -2.214509 N -4.532286 -1.184395 -1.458531 H -4.711484 -1.961550 -0.856518 C -5.572344 -0.163035 -1.171803 H -5.757651 -0.270662 -0.126053 H -5.215649 0.839791 -1.476983 H -6.444847 -0.364610 -1.792351 NMA-30water-NPT-pos-1_05163 FINAL SINGLE POINT ENERGY -248.227770704789 Magnitude (Debye) : 4.33175 C -2.349423 -2.061006 -1.824702 H -1.530699 -2.014936 -2.589376 H -2.790690 -3.034092 -1.852612 H -1.843877 -2.014367 -0.868631 C -3.300818 -0.854662 -1.824893 O -2.992948 0.309858 -2.217228 N -4.533803 -1.178801 -1.452709 H -4.700888 -1.953838 -0.860514 C -5.571125 -0.162218 -1.177906 H -5.763175 -0.263700 -0.125163 H -5.230051 0.828480 -1.498589 H -6.445424 -0.382939 -1.788677 NMA-30water-NPT-pos-1_05164 FINAL SINGLE POINT ENERGY -248.227881040263 Magnitude (Debye) : 4.38692 C -2.348254 -2.062998 -1.833024 H -1.535471 -2.019372 -2.590910 H -2.798249 -3.039625 -1.836769 H -1.853424 -1.994993 -0.870241 C -3.295310 -0.859711 -1.825019 O -2.986636 0.316430 -2.219720 N -4.535863 -1.172180 -1.446759 H -4.688894 -1.956943 -0.863097 C -5.569492 -0.161521 -1.184827 H -5.772096 -0.253258 -0.122534 H -5.243740 0.815566 -1.516294 H -6.448160 -0.403331 -1.783540 NMA-30water-NPT-pos-1_05165 FINAL SINGLE POINT ENERGY -248.228047222731 Magnitude (Debye) : 4.42837 C -2.346438 -2.064082 -1.841182 H -1.548060 -2.022194 -2.588400 H -2.810680 -3.045629 -1.823163 H -1.860311 -1.975707 -0.869179 C -3.289242 -0.863867 -1.825849 O -2.980493 0.321597 -2.221843 N -4.538017 -1.164645 -1.440751 H -4.676346 -1.970266 -0.864173 C -5.567702 -0.161231 -1.192138 H -5.783300 -0.238928 -0.121202 H -5.255274 0.804879 -1.531224 H -6.452717 -0.425491 -1.777066 NMA-30water-NPT-pos-1_05166 FINAL SINGLE POINT ENERGY -248.227492571786 Magnitude (Debye) : 4.45299 C -2.344350 -2.064447 -1.848677 H -1.564961 -2.023610 -2.585068 H -2.825939 -3.049091 -1.812015 H -1.864566 -1.957321 -0.867038 C -3.282846 -0.866740 -1.827436 O -2.974525 0.325116 -2.223494 N -4.539836 -1.156591 -1.434599 H -4.663608 -1.989426 -0.866110 C -5.566056 -0.161593 -1.199438 H -5.795595 -0.220587 -0.123763 H -5.263541 0.799781 -1.544741 H -6.458312 -0.448841 -1.769308 NMA-30water-NPT-pos-1_05167 FINAL SINGLE POINT ENERGY -248.226494512240 Magnitude (Debye) : 4.45705 C -2.342475 -2.064276 -1.854909 H -1.581333 -2.023829 -2.585309 H -2.841914 -3.047265 -1.803527 H -1.866526 -1.940774 -0.865853 C -3.276400 -0.868038 -1.829780 O -2.968731 0.326831 -2.224621 N -4.540919 -1.148542 -1.428174 H -4.651022 -2.008445 -0.872009 C -5.564853 -0.162687 -1.206460 H -5.807916 -0.198422 -0.131571 H -5.268216 0.801707 -1.557878 H -6.463925 -0.472559 -1.760382 NMA-30water-NPT-pos-1_05168 FINAL SINGLE POINT ENERGY -248.226341094803 Magnitude (Debye) : 4.43850 C -2.341253 -2.063681 -1.859363 H -1.592705 -2.023109 -2.593177 H -2.856952 -3.038619 -1.797870 H -1.866506 -1.926988 -0.867432 C -3.270203 -0.867574 -1.832849 O -2.963116 0.326666 -2.225223 N -4.540912 -1.140971 -1.421421 H -4.639200 -2.022216 -0.884021 C -5.564338 -0.164356 -1.213124 H -5.819467 -0.172880 -0.144431 H -5.269926 0.809406 -1.570976 H -6.468580 -0.495699 -1.750618 NMA-30water-NPT-pos-1_05169 FINAL SINGLE POINT ENERGY -248.227704688161 Magnitude (Debye) : 4.39701 C -2.340893 -2.062664 -1.861826 H -1.597228 -2.021824 -2.610241 H -2.870180 -3.023303 -1.795146 H -1.864556 -1.916722 -0.872839 C -3.264546 -0.865271 -1.836583 O -2.957691 0.324635 -2.225346 N -4.539520 -1.134185 -1.414395 H -4.629016 -2.027986 -0.902612 C -5.564681 -0.166262 -1.219521 H -5.829786 -0.144575 -0.160709 H -5.269990 0.819507 -1.583786 H -6.471603 -0.517359 -1.740635 NMA-30water-NPT-pos-1_05170 FINAL SINGLE POINT ENERGY -248.229847013815 Magnitude (Debye) : 4.33446 C -2.341268 -2.061103 -1.862501 H -1.596727 -2.020482 -2.634432 H -2.881641 -3.003175 -1.795341 H -1.860362 -1.910466 -0.882124 C -3.259681 -0.861181 -1.840894 O -2.952459 0.320842 -2.225065 N -4.536532 -1.128263 -1.407252 H -4.621470 -2.025959 -0.926526 C -5.565969 -0.168010 -1.225835 H -5.838719 -0.114193 -0.177792 H -5.269915 0.827974 -1.595901 H -6.472769 -0.536834 -1.731317 NMA-30water-NPT-pos-1_05171 FINAL SINGLE POINT ENERGY -248.231712494228 Magnitude (Debye) : 4.25537 C -2.342021 -2.058782 -1.861914 H -1.595438 -2.019614 -2.661089 H -2.892217 -2.981433 -1.798301 H -1.853276 -1.908395 -0.894326 C -3.255801 -0.855494 -1.845651 O -2.947400 0.315491 -2.224467 N -4.531814 -1.123045 -1.400224 H -4.617543 -2.019332 -0.953113 C -5.568199 -0.169263 -1.232254 H -5.846273 -0.082434 -0.192897 H -5.270948 0.831492 -1.607182 H -6.472318 -0.553729 -1.723684 NMA-30water-NPT-pos-1_05172 FINAL SINGLE POINT ENERGY -248.233188214495 Magnitude (Debye) : 4.16704 C -2.342752 -2.055453 -1.860695 H -1.597761 -2.019621 -2.685134 H -2.903257 -2.961773 -1.803733 H -1.842466 -1.910394 -0.907737 C -3.253026 -0.848554 -1.850673 O -2.942454 0.308887 -2.223650 N -4.525310 -1.118167 -1.393556 H -4.618071 -2.013521 -0.979031 C -5.571285 -0.169817 -1.238870 H -5.852410 -0.050042 -0.204027 H -5.273820 0.828304 -1.617986 H -6.470837 -0.567977 -1.718720 NMA-30water-NPT-pos-1_05173 FINAL SINGLE POINT ENERGY -248.235050857415 Magnitude (Debye) : 4.07953 C -2.343183 -2.050941 -1.859399 H -1.606717 -2.020678 -2.702746 H -2.915872 -2.947131 -1.811249 H -1.827210 -1.916169 -0.920447 C -3.251413 -0.840855 -1.855723 O -2.937520 0.301443 -2.222718 N -4.517055 -1.113223 -1.387426 H -4.623575 -2.013937 -1.001481 C -5.575092 -0.169621 -1.245632 H -5.856887 -0.017898 -0.210694 H -5.278660 0.818539 -1.629221 H -6.469081 -0.579791 -1.717175 NMA-30water-NPT-pos-1_05174 FINAL SINGLE POINT ENERGY -248.237403496685 Magnitude (Debye) : 4.00296 C -2.343239 -2.045241 -1.858380 H -1.623387 -2.022722 -2.712137 H -2.930176 -2.938507 -1.820399 H -1.807275 -1.925381 -0.931047 C -3.250968 -0.833025 -1.860521 O -2.932465 0.293660 -2.221791 N -4.507199 -1.108000 -1.381853 H -4.633968 -2.022727 -1.019576 C -5.579467 -0.168772 -1.252344 H -5.859259 0.012919 -0.214011 H -5.285030 0.804135 -1.642286 H -6.467733 -0.589552 -1.719413 NMA-30water-NPT-pos-1_05175 FINAL SINGLE POINT ENERGY -248.239115079735 Magnitude (Debye) : 3.94593 C -2.343050 -2.038550 -1.857733 H -1.646863 -2.025496 -2.713802 H -2.944987 -2.934650 -1.830645 H -1.783261 -1.937737 -0.939211 C -3.251660 -0.825778 -1.864762 O -2.927140 0.286107 -2.221013 N -4.496046 -1.102614 -1.376676 H -4.648276 -2.037087 -1.034651 C -5.584273 -0.167485 -1.258741 H -5.859059 0.041205 -0.216109 H -5.292080 0.788368 -1.658884 H -6.467207 -0.597680 -1.725329 NMA-30water-NPT-pos-1_05176 FINAL SINGLE POINT ENERGY -248.239097126158 Magnitude (Debye) : 3.91556 C -2.342903 -2.031218 -1.857292 H -1.674425 -2.028607 -2.710536 H -2.958264 -2.932841 -1.841315 H -1.756707 -1.952965 -0.945826 C -3.253413 -0.819829 -1.868162 O -2.921407 0.279361 -2.220548 N -4.484053 -1.097395 -1.371645 H -4.664709 -2.051048 -1.049129 C -5.589390 -0.166024 -1.264587 H -5.856028 0.065832 -0.219270 H -5.298866 0.774839 -1.680640 H -6.467531 -0.604539 -1.734360 NMA-30water-NPT-pos-1_05177 FINAL SINGLE POINT ENERGY -248.237692804889 Magnitude (Debye) : 3.91835 C -2.343154 -2.023653 -1.856696 H -1.702026 -2.031609 -2.707034 H -2.967944 -2.930186 -1.851613 H -1.729828 -1.970693 -0.952569 C -3.256099 -0.815790 -1.870501 O -2.915169 0.273935 -2.220561 N -4.471805 -1.092677 -1.366518 H -4.681142 -2.058804 -1.065108 C -5.594698 -0.164600 -1.269781 H -5.850273 0.085989 -0.225175 H -5.304782 0.766048 -1.708516 H -6.468373 -0.610391 -1.745583 NMA-30water-NPT-pos-1_05178 FINAL SINGLE POINT ENERGY -248.236110647027 Magnitude (Debye) : 3.95775 C -2.344116 -2.016242 -1.855540 H -1.725407 -2.034067 -2.708594 H -2.972669 -2.924674 -1.860708 H -1.704991 -1.990331 -0.961202 C -3.259516 -0.814055 -1.871667 O -2.908390 0.270204 -2.221190 N -4.459949 -1.088639 -1.361123 H -4.695681 -2.057005 -1.083639 C -5.600047 -0.163281 -1.274425 H -5.842317 0.101374 -0.234447 H -5.309912 0.762223 -1.742224 H -6.469187 -0.615421 -1.757864 NMA-30water-NPT-pos-1_05179 FINAL SINGLE POINT ENERGY -248.235058004672 Magnitude (Debye) : 4.03194 C -2.345923 -2.009302 -1.853604 H -1.741823 -2.035548 -2.718772 H -2.972155 -2.915722 -1.867864 H -1.684145 -2.011040 -0.972922 C -3.263362 -0.814719 -1.871675 O -2.901107 0.268342 -2.222511 N -4.449120 -1.085254 -1.355361 H -4.707117 -2.045651 -1.104634 C -5.605237 -0.161979 -1.278829 H -5.833042 0.112278 -0.246492 H -5.315019 0.761288 -1.780060 H -6.469398 -0.619803 -1.770026 NMA-30water-NPT-pos-1_05180 FINAL SINGLE POINT ENERGY -248.233829045977 Magnitude (Debye) : 4.13284 C -2.348430 -2.003050 -1.851022 H -1.751339 -2.035544 -2.737307 H -2.967251 -2.904298 -1.872559 H -1.668386 -2.031781 -0.987994 C -3.267229 -0.817548 -1.870663 O -2.893420 0.268299 -2.224518 N -4.439861 -1.082279 -1.349197 H -4.715223 -2.028148 -1.127045 C -5.610016 -0.160537 -1.283446 H -5.823554 0.119550 -0.259646 H -5.321156 0.759974 -1.819335 H -6.468582 -0.623785 -1.780989 NMA-30water-NPT-pos-1_05181 FINAL SINGLE POINT ENERGY -248.231534869754 Magnitude (Debye) : 4.24899 C -2.351265 -1.997603 -1.848267 H -1.756475 -2.033460 -2.760222 H -2.959744 -2.892682 -1.874563 H -1.657746 -2.051426 -1.005631 C -3.270637 -0.822025 -1.868858 O -2.885471 0.269828 -2.227118 N -4.432564 -1.079297 -1.342644 H -4.720827 -2.010631 -1.149253 C -5.614111 -0.158814 -1.288752 H -5.814990 0.124417 -0.271674 H -5.329185 0.755239 -1.857118 H -6.466590 -0.627753 -1.789878 NMA-30water-NPT-pos-1_05182 FINAL SINGLE POINT ENERGY -248.228528466432 Magnitude (Debye) : 4.36658 C -2.353988 -1.992996 -1.845966 H -1.760608 -2.028731 -2.781983 H -2.951931 -2.883874 -1.873939 H -1.651220 -2.068889 -1.024121 C -3.273090 -0.827445 -1.866528 O -2.877421 0.272547 -2.230150 N -4.427455 -1.075845 -1.335727 H -4.725408 -1.999974 -1.169687 C -5.617262 -0.156748 -1.295112 H -5.808302 0.128183 -0.280613 H -5.339469 0.745263 -1.890956 H -6.463621 -0.632259 -1.796087 NMA-30water-NPT-pos-1_05183 FINAL SINGLE POINT ENERGY -248.226228234899 Magnitude (Debye) : 4.47175 C -2.356254 -1.989234 -1.844691 H -1.766519 -2.021006 -2.797746 H -2.945918 -2.880578 -1.870965 H -1.647062 -2.083250 -1.041186 C -3.274164 -0.833033 -1.863929 O -2.869428 0.276010 -2.233419 N -4.424648 -1.071648 -1.328455 H -4.730045 -2.000400 -1.187523 C -5.619270 -0.154369 -1.302676 H -5.804083 0.131892 -0.285683 H -5.351752 0.729895 -1.919361 H -6.460187 -0.637983 -1.799284 NMA-30water-NPT-pos-1_05184 FINAL SINGLE POINT ENERGY -248.225279746322 Magnitude (Debye) : 4.54999 C -2.357894 -1.986377 -1.844830 H -1.775708 -2.010263 -2.804618 H -2.942855 -2.884063 -1.866018 H -1.643358 -2.093810 -1.054587 C -3.273579 -0.838049 -1.861263 O -2.861637 0.279772 -2.236724 N -4.424197 -1.066792 -1.320815 H -4.734425 -2.010837 -1.202923 C -5.620033 -0.151796 -1.311322 H -5.802505 0.136131 -0.287763 H -5.365192 0.710719 -1.942111 H -6.456989 -0.645641 -1.799361 NMA-30water-NPT-pos-1_05185 FINAL SINGLE POINT ENERGY -248.225198671737 Magnitude (Debye) : 4.59011 C -2.358920 -1.984587 -1.846512 H -1.788221 -1.996843 -2.802132 H -2.942523 -2.893506 -1.859483 H -1.638756 -2.100082 -1.062819 C -3.271260 -0.841862 -1.858653 O -2.854177 0.283429 -2.239890 N -4.426090 -1.061674 -1.312822 H -4.737012 -2.025728 -1.216558 C -5.619577 -0.149246 -1.320698 H -5.803408 0.141075 -0.289092 H -5.378511 0.690810 -1.960323 H -6.454707 -0.655809 -1.796345 NMA-30water-NPT-pos-1_05186 FINAL SINGLE POINT ENERGY -248.225475032189 Magnitude (Debye) : 4.58810 C -2.359485 -1.984120 -1.849569 H -1.802665 -1.981403 -2.792352 H -2.943572 -2.906319 -1.851752 H -1.633011 -2.101733 -1.065621 C -3.267347 -0.843997 -1.856144 O -2.847169 0.286645 -2.242786 N -4.430182 -1.056760 -1.304561 H -4.736160 -2.038371 -1.228982 C -5.618065 -0.147005 -1.330330 H -5.806467 0.146718 -0.292380 H -5.390275 0.674084 -1.976181 H -6.453761 -0.668739 -1.790319 NMA-30water-NPT-pos-1_05187 FINAL SINGLE POINT ENERGY -248.226137238105 Magnitude (Debye) : 4.54732 C -2.359815 -1.985240 -1.853547 H -1.816373 -1.964814 -2.779656 H -2.944196 -2.919209 -1.843269 H -1.627033 -2.098560 -1.063994 C -3.262173 -0.844148 -1.853710 O -2.840720 0.289163 -2.245330 N -4.436160 -1.052394 -1.296200 H -4.731048 -2.043794 -1.240383 C -5.615775 -0.145369 -1.339776 H -5.811343 0.153121 -0.299859 H -5.399283 0.664092 -1.992143 H -6.454133 -0.684200 -1.781397 NMA-30water-NPT-pos-1_05188 FINAL SINGLE POINT ENERGY -248.227543039669 Magnitude (Debye) : 4.47540 C -2.360158 -1.988119 -1.857809 H -1.825942 -1.947990 -2.769779 H -2.942835 -2.929305 -1.834563 H -1.622399 -2.090542 -1.059754 C -3.256186 -0.842181 -1.851275 O -2.834919 0.290807 -2.247475 N -4.443549 -1.048706 -1.287956 H -4.722008 -2.040098 -1.250642 C -5.613029 -0.144533 -1.348767 H -5.817770 0.160576 -0.312635 H -5.404973 0.662532 -2.009747 H -6.455346 -0.701437 -1.769781 NMA-30water-NPT-pos-1_05189 FINAL SINGLE POINT ENERGY -248.229728544552 Magnitude (Debye) : 4.38128 C -2.360691 -1.992760 -1.861747 H -1.828428 -1.931766 -2.767690 H -2.938632 -2.934935 -1.826228 H -1.620677 -2.077920 -1.054889 C -3.249869 -0.838132 -1.848736 O -2.829815 0.291479 -2.249196 N -4.451741 -1.045583 -1.280054 H -4.710459 -2.028803 -1.259502 C -5.610128 -0.144512 -1.357285 H -5.825580 0.169661 -0.330445 H -5.407582 0.668344 -2.028753 H -6.456611 -0.719303 -1.755870 NMA-30water-NPT-pos-1_05190 FINAL SINGLE POINT ENERGY -248.231879522696 Magnitude (Debye) : 4.27420 C -2.361424 -1.998950 -1.865031 H -1.822856 -1.916964 -2.774965 H -2.931637 -2.936008 -1.818872 H -1.622858 -2.061234 -1.051020 C -3.243676 -0.832188 -1.845980 O -2.825408 0.291160 -2.250474 N -4.460054 -1.042699 -1.272695 H -4.698596 -2.014527 -1.266751 C -5.607308 -0.145150 -1.365520 H -5.834680 0.181178 -0.351789 H -5.407927 0.678149 -2.047349 H -6.457099 -0.736502 -1.740347 NMA-30water-NPT-pos-1_05191 FINAL SINGLE POINT ENERGY -248.233149514668 Magnitude (Debye) : 4.16355 C -2.362157 -2.006242 -1.867727 H -1.810835 -1.904566 -2.788792 H -2.922835 -2.934060 -1.813025 H -1.629079 -2.041298 -1.049057 C -3.237989 -0.824684 -1.842900 O -2.821651 0.289909 -2.251294 N -4.467797 -1.039605 -1.266026 H -4.688821 -2.003573 -1.272353 C -5.604738 -0.146208 -1.373745 H -5.844989 0.195996 -0.374410 H -5.406990 0.687689 -2.063215 H -6.456216 -0.751872 -1.724189 NMA-30water-NPT-pos-1_05192 FINAL SINGLE POINT ENERGY -248.233508101051 Magnitude (Debye) : 4.05768 C -2.362574 -2.014000 -1.870169 H -1.795649 -1.895722 -2.803647 H -2.913930 -2.931913 -1.809064 H -1.638599 -2.019130 -1.049059 C -3.233116 -0.816077 -1.839400 O -2.818450 0.287860 -2.251652 N -4.474360 -1.035942 -1.260132 H -4.682906 -2.000991 -1.276486 C -5.602535 -0.147438 -1.382168 H -5.856316 0.214784 -0.396057 H -5.405568 0.693265 -2.074626 H -6.453798 -0.764604 -1.708598 NMA-30water-NPT-pos-1_05193 FINAL SINGLE POINT ENERGY -248.233372346975 Magnitude (Debye) : 3.96204 C -2.362387 -2.021522 -1.872753 H -1.780750 -1.891518 -2.813974 H -2.906846 -2.932803 -1.807157 H -1.649997 -1.995853 -1.050295 C -3.229298 -0.806926 -1.835397 O -2.815684 0.285214 -2.251560 N -4.479284 -1.031666 -1.255043 H -4.681316 -2.007388 -1.279428 C -5.600790 -0.148636 -1.390836 H -5.868223 0.237705 -0.415285 H -5.404106 0.692628 -2.081105 H -6.450170 -0.774335 -1.694867 NMA-30water-NPT-pos-1_05194 FINAL SINGLE POINT ENERGY -248.233147832521 Magnitude (Debye) : 3.87948 C -2.361458 -2.028206 -1.875772 H -1.768687 -1.892703 -2.816013 H -2.902942 -2.939035 -1.807303 H -1.661562 -1.972622 -1.051522 C -3.226729 -0.797861 -1.830834 O -2.813225 0.282226 -2.251060 N -4.482296 -1.027076 -1.250748 H -4.683251 -2.018472 -1.281408 C -5.599596 -0.149652 -1.399593 H -5.879959 0.264188 -0.431924 H -5.402668 0.685349 -2.083642 H -6.446089 -0.781143 -1.684222 NMA-30water-NPT-pos-1_05195 FINAL SINGLE POINT ENERGY -248.232781739224 Magnitude (Debye) : 3.81302 C -2.359867 -2.033698 -1.879331 H -1.760653 -1.899531 -2.808534 H -2.902322 -2.950771 -1.809403 H -1.671779 -1.950581 -1.051433 C -3.225558 -0.789530 -1.825685 O -2.810958 0.279183 -2.250223 N -4.483291 -1.022630 -1.247217 H -4.687302 -2.027835 -1.282558 C -5.599067 -0.150408 -1.408115 H -5.890538 0.292930 -0.446935 H -5.400976 0.672814 -2.084614 H -6.442562 -0.785428 -1.677669 NMA-30water-NPT-pos-1_05196 FINAL SINGLE POINT ENERGY -248.232328828743 Magnitude (Debye) : 3.76691 C -2.357895 -2.037924 -1.883298 H -1.756327 -1.911696 -2.792976 H -2.903757 -2.965837 -1.813295 H -1.679781 -1.930864 -1.049169 C -3.225882 -0.782547 -1.819974 O -2.808800 0.276369 -2.249143 N -4.482304 -1.018709 -1.244397 H -4.692113 -2.030192 -1.282959 C -5.599337 -0.150902 -1.415997 H -5.898958 0.322161 -0.461817 H -5.398495 0.657821 -2.087390 H -6.440580 -0.787737 -1.675870 NMA-30water-NPT-pos-1_05197 FINAL SINGLE POINT ENERGY -248.231891519095 Magnitude (Debye) : 3.74650 C -2.355954 -2.041015 -1.887296 H -1.753874 -1.928344 -2.773251 H -2.905296 -2.980706 -1.818720 H -1.685553 -1.914602 -1.044640 C -3.227719 -0.777431 -1.813780 O -2.806700 0.274028 -2.247908 N -4.479478 -1.015494 -1.242223 H -4.696751 -2.023173 -1.282692 C -5.600518 -0.151189 -1.422868 H -5.904432 0.350033 -0.477929 H -5.394622 0.643621 -2.095500 H -6.440821 -0.788571 -1.679072 NMA-30water-NPT-pos-1_05198 FINAL SINGLE POINT ENERGY -248.231671721589 Magnitude (Debye) : 3.75695 C -2.354493 -2.043171 -1.890756 H -1.750266 -1.948208 -2.754966 H -2.905116 -2.991928 -1.825273 H -1.689794 -1.902871 -1.038513 C -3.230982 -0.774543 -1.807246 O -2.804639 0.272327 -2.246578 N -4.475033 -1.012929 -1.240615 H -4.700856 -2.007836 -1.281844 C -5.602652 -0.151302 -1.428519 H -5.906542 0.375010 -0.496017 H -5.388990 0.632476 -2.111395 H -6.443435 -0.788235 -1.687094 NMA-30water-NPT-pos-1_05199 FINAL SINGLE POINT ENERGY -248.231840781389 Magnitude (Debye) : 3.80199 C -2.353878 -2.044548 -1.893093 H -1.742344 -1.969893 -2.743610 H -2.902156 -2.997218 -1.832422 H -1.693531 -1.896582 -1.031887 C -3.235450 -0.774044 -1.800584 O -2.802631 0.271326 -2.245166 N -4.469239 -1.010736 -1.239483 H -4.704694 -1.988400 -1.280503 C -5.605669 -0.151181 -1.432998 H -5.905303 0.396150 -0.515992 H -5.381780 0.624456 -2.135344 H -6.447980 -0.786789 -1.699359 NMA-30water-NPT-pos-1_05200 FINAL SINGLE POINT ENERGY -248.232174862757 Magnitude (Debye) : 3.88325 C -2.354246 -2.045198 -1.893942 H -1.728571 -1.992185 -2.741947 H -2.896395 -2.996007 -1.839563 H -1.697669 -1.896341 -1.025849 C -3.240767 -0.775879 -1.794067 O -2.800711 0.270975 -2.243626 N -4.462398 -1.008505 -1.238724 H -4.709009 -1.971037 -1.278724 C -5.609368 -0.150680 -1.436620 H -5.901153 0.413258 -0.536914 H -5.373781 0.617450 -2.165246 H -6.453526 -0.784095 -1.714959 NMA-30water-NPT-pos-1_05201 FINAL SINGLE POINT ENERGY -248.231902566343 Magnitude (Debye) : 3.99734 C -2.355416 -2.045059 -1.893321 H -1.710286 -2.014101 -2.748437 H -2.888876 -2.989532 -1.846116 H -1.702669 -1.902337 -1.021109 C -3.246452 -0.779797 -1.788012 O -2.798928 0.271127 -2.241868 N -4.454858 -1.005875 -1.238226 H -4.714536 -1.961381 -1.276456 C -5.613439 -0.149645 -1.439873 H -5.894866 0.426891 -0.557131 H -5.366122 0.608379 -2.197528 H -6.458897 -0.779954 -1.732743 NMA-30water-NPT-pos-1_05202 FINAL SINGLE POINT ENERGY -248.230438031638 Magnitude (Debye) : 4.13312 C -2.356963 -2.044011 -1.891559 H -1.691134 -2.034667 -2.758290 H -2.881482 -2.980525 -1.851604 H -1.708427 -1.914298 -1.017767 C -3.251932 -0.785397 -1.782758 O -2.797341 0.271578 -2.239773 N -4.447058 -1.002748 -1.237874 H -4.721225 -1.961510 -1.273466 C -5.617513 -0.148004 -1.443287 H -5.887410 0.438172 -0.574635 H -5.359886 0.594641 -2.228437 H -6.462984 -0.774279 -1.751416 NMA-30water-NPT-pos-1_05203 FINAL SINGLE POINT ENERGY -248.227861239389 Magnitude (Debye) : 4.27204 C -2.358410 -2.041952 -1.889100 H -1.675287 -2.052794 -2.766044 H -2.876472 -2.972403 -1.855731 H -1.714325 -1.931549 -1.015281 C -3.256601 -0.792195 -1.778633 O -2.796014 0.272104 -2.237227 N -4.439544 -0.999375 -1.237550 H -4.727849 -1.968835 -1.269361 C -5.621229 -0.145787 -1.447308 H -5.879742 0.448383 -0.587636 H -5.355816 0.575013 -2.255046 H -6.465041 -0.767234 -1.769664 NMA-30water-NPT-pos-1_05204 FINAL SINGLE POINT ENERGY -248.225164901765 Magnitude (Debye) : 4.39294 C -2.359411 -2.038900 -1.886336 H -1.665959 -2.067364 -2.767586 H -2.875755 -2.967981 -1.858415 H -1.719465 -1.953124 -1.012627 C -3.259890 -0.799682 -1.775935 O -2.795022 0.272494 -2.234149 N -4.432932 -0.996213 -1.237139 H -4.732479 -1.978023 -1.263725 C -5.624297 -0.143100 -1.452198 H -5.872586 0.458433 -0.595257 H -5.354164 0.549954 -2.275829 H -6.464889 -0.759329 -1.786272 NMA-30water-NPT-pos-1_05205 FINAL SINGLE POINT ENERGY -248.223505127895 Magnitude (Debye) : 4.47880 C -2.359839 -2.035068 -1.883513 H -1.664729 -2.077416 -2.761020 H -2.880171 -2.968186 -1.859773 H -1.723007 -1.977932 -1.008671 C -3.261341 -0.807388 -1.774890 O -2.794441 0.272582 -2.230505 N -4.427798 -0.993712 -1.236540 H -4.733372 -1.983944 -1.256256 C -5.626527 -0.140079 -1.457969 H -5.866296 0.468446 -0.597987 H -5.354627 0.521520 -2.290914 H -6.462973 -0.751417 -1.800214 NMA-30water-NPT-pos-1_05206 FINAL SINGLE POINT ENERGY -248.223157515561 Magnitude (Debye) : 4.52079 C -2.359790 -2.030868 -1.880677 H -1.671354 -2.082293 -2.746844 H -2.889216 -2.971615 -1.860052 H -1.724555 -2.004883 -1.002633 C -3.260665 -0.814907 -1.775620 O -2.794338 0.272250 -2.226310 N -4.424568 -0.992162 -1.235683 H -4.729625 -1.983579 -1.246807 C -5.627832 -0.136879 -1.464392 H -5.860864 0.477748 -0.597604 H -5.356356 0.493024 -2.302055 H -6.460235 -0.744591 -1.810700 NMA-30water-NPT-pos-1_05207 FINAL SINGLE POINT ENERGY -248.223647186293 Magnitude (Debye) : 4.51900 C -2.359527 -2.026818 -1.877645 H -1.683755 -2.081751 -2.727872 H -2.901394 -2.975290 -1.859550 H -1.724397 -2.032934 -0.994463 C -3.257788 -0.821917 -1.778114 O -2.794751 0.271431 -2.221612 N -4.423439 -0.991632 -1.234540 H -4.721429 -1.976733 -1.235345 C -5.628198 -0.133667 -1.471069 H -5.856072 0.485257 -0.596561 H -5.358127 0.468381 -2.312189 H -6.457825 -0.739963 -1.817167 NMA-30water-NPT-pos-1_05208 FINAL SINGLE POINT ENERGY -248.224488906612 Magnitude (Debye) : 4.48065 C -2.359392 -2.023428 -1.874031 H -1.698227 -2.075995 -2.708856 H -2.914901 -2.976007 -1.858590 H -1.723462 -2.061058 -0.984889 C -3.252865 -0.828172 -1.782219 O -2.795681 0.270105 -2.216488 N -4.424351 -0.991956 -1.233146 H -4.710051 -1.966036 -1.221886 C -5.627652 -0.130615 -1.477584 H -5.851665 0.490015 -0.597205 H -5.358724 0.451075 -2.324347 H -6.456725 -0.738374 -1.819262 NMA-30water-NPT-pos-1_05209 FINAL SINGLE POINT ENERGY -248.225830582056 Magnitude (Debye) : 4.41700 C -2.359716 -2.021106 -1.869348 H -1.710268 -2.065609 -2.695352 H -2.928223 -2.971469 -1.857521 H -1.723002 -2.088220 -0.975127 C -3.246255 -0.833499 -1.787648 O -2.797091 0.268295 -2.211029 N -4.427014 -0.992784 -1.231601 H -4.697558 -1.956294 -1.206422 C -5.626225 -0.127867 -1.483681 H -5.847471 0.491615 -0.601132 H -5.357475 0.443013 -2.340140 H -6.457388 -0.740117 -1.816806 NMA-30water-NPT-pos-1_05210 FINAL SINGLE POINT ENERGY -248.228089957104 Magnitude (Debye) : 4.33965 C -2.360668 -2.020116 -1.863223 H -1.716292 -2.051349 -2.691488 H -2.940485 -2.960902 -1.856748 H -1.724139 -2.113386 -0.966418 C -3.238470 -0.837789 -1.794005 O -2.798897 0.266067 -2.205333 N -4.430979 -0.993697 -1.230050 H -4.686178 -1.952748 -1.188886 C -5.623917 -0.125510 -1.489369 H -5.843449 0.490414 -0.608827 H -5.354593 0.443878 -2.358715 H -6.459562 -0.744804 -1.809812 NMA-30water-NPT-pos-1_05211 FINAL SINGLE POINT ENERGY -248.230841094819 Magnitude (Debye) : 4.25700 C -2.362134 -2.020561 -1.855624 H -1.715481 -2.033996 -2.697577 H -2.951609 -2.945229 -1.856748 H -1.727506 -2.135606 -0.959597 C -3.230107 -0.841007 -1.800825 O -2.800978 0.263532 -2.199505 N -4.435747 -0.994416 -1.228662 H -4.677428 -1.958297 -1.169240 C -5.620703 -0.123596 -1.494897 H -5.839691 0.487511 -0.619604 H -5.351045 0.451478 -2.377104 H -6.462376 -0.751458 -1.798527 NMA-30water-NPT-pos-1_05212 FINAL SINGLE POINT ENERGY -248.232604593267 Magnitude (Debye) : 4.17296 C -2.363717 -2.022379 -1.846915 H -1.710081 -2.014430 -2.709735 H -2.962311 -2.926913 -1.858069 H -1.733062 -2.154133 -0.954815 C -3.221789 -0.843200 -1.807611 O -2.803188 0.260850 -2.193660 N -4.440861 -0.994960 -1.227592 H -4.671590 -1.971431 -1.147712 C -5.616566 -0.122175 -1.500616 H -5.836377 0.484533 -0.631841 H -5.348070 0.462761 -2.391656 H -6.464676 -0.758783 -1.783495 NMA-30water-NPT-pos-1_05213 FINAL SINGLE POINT ENERGY -248.232630490122 Magnitude (Debye) : 4.08881 C -2.364922 -2.025356 -1.837703 H -1.703821 -1.993806 -2.721966 H -2.973866 -2.909405 -1.861288 H -1.740113 -2.168534 -0.951437 C -3.214127 -0.844515 -1.813880 O -2.805384 0.258227 -2.187930 N -4.445947 -0.995608 -1.226961 H -4.668020 -1.986957 -1.124960 C -5.611550 -0.121313 -1.506824 H -5.833699 0.483214 -0.643532 H -5.346713 0.474823 -2.399509 H -6.465421 -0.765503 -1.765583 NMA-30water-NPT-pos-1_05214 FINAL SINGLE POINT ENERGY -248.231723450585 Magnitude (Debye) : 4.00731 C -2.365363 -2.029204 -1.828625 H -1.700064 -1.973558 -2.728728 H -2.987546 -2.896103 -1.866922 H -1.747510 -2.178754 -0.948155 C -3.207675 -0.845190 -1.819192 O -2.807438 0.255898 -2.182464 N -4.450700 -0.996711 -1.226849 H -4.665877 -1.998808 -1.101984 C -5.605779 -0.121065 -1.513643 H -5.831703 0.484845 -0.653034 H -5.347541 0.485551 -2.399470 H -6.464010 -0.770634 -1.745953 NMA-30water-NPT-pos-1_05215 FINAL SINGLE POINT ENERGY -248.231185774039 Magnitude (Debye) : 3.93398 C -2.364889 -2.033663 -1.820206 H -1.700781 -1.955211 -2.726434 H -3.003780 -2.889079 -1.875283 H -1.753998 -2.185098 -0.943333 C -3.202902 -0.845531 -1.823166 O -2.809248 0.254102 -2.177413 N -4.454855 -0.998514 -1.227315 H -4.664635 -2.002562 -1.079821 C -5.599452 -0.121452 -1.520945 H -5.830144 0.489807 -0.659717 H -5.350527 0.493948 -2.392312 H -6.460429 -0.773646 -1.725954 NMA-30water-NPT-pos-1_05216 FINAL SINGLE POINT ENERGY -248.231390750796 Magnitude (Debye) : 3.87628 C -2.363622 -2.038595 -1.812773 H -1.706258 -1.940153 -2.713968 H -3.021534 -2.888286 -1.886310 H -1.758665 -2.188120 -0.935558 C -3.200158 -0.845862 -1.825497 O -2.810738 0.253045 -2.172911 N -4.458181 -1.001069 -1.228414 H -4.664263 -1.996693 -1.059221 C -5.592813 -0.122455 -1.528349 H -5.828438 0.497451 -0.664134 H -5.355065 0.500220 -2.380668 H -6.455244 -0.774498 -1.706998 NMA-30water-NPT-pos-1_05217 FINAL SINGLE POINT ENERGY -248.231613927580 Magnitude (Debye) : 3.84195 C -2.361904 -2.043986 -1.806410 H -1.715084 -1.929421 -2.692738 H -3.038425 -2.891820 -1.899475 H -1.761346 -2.188472 -0.924204 C -3.199661 -0.846468 -1.825967 O -2.811864 0.252861 -2.169053 N -4.460477 -1.004211 -1.230213 H -4.665220 -1.982872 -1.040398 C -5.586120 -0.124028 -1.535307 H -5.825779 0.506377 -0.667634 H -5.360113 0.505589 -2.368500 H -6.449462 -0.773565 -1.690410 NMA-30water-NPT-pos-1_05218 FINAL SINGLE POINT ENERGY -248.231315096814 Magnitude (Debye) : 3.83814 C -2.360202 -2.049894 -1.800929 H -1.724268 -1.923522 -2.666502 H -3.051521 -2.897016 -1.913849 H -1.762768 -2.186772 -0.909744 C -3.201483 -0.847534 -1.824455 O -2.812615 0.253578 -2.165886 N -4.461573 -1.007585 -1.232802 H -4.668349 -1.965601 -1.022895 C -5.579597 -0.126104 -1.541251 H -5.821343 0.514956 -0.671698 H -5.364505 0.511682 -2.360041 H -6.444275 -0.771474 -1.677311 NMA-30water-NPT-pos-1_05219 FINAL SINGLE POINT ENERGY -248.230815200924 Magnitude (Debye) : 3.87089 C -2.358997 -2.056363 -1.795908 H -1.729660 -1.922336 -2.640699 H -3.058307 -2.901590 -1.928293 H -1.764337 -2.183560 -0.893599 C -3.205542 -0.849124 -1.820941 O -2.813009 0.255112 -2.163400 N -4.461344 -1.010745 -1.236280 H -4.674614 -1.950820 -1.005702 C -5.573398 -0.128569 -1.545762 H -5.814468 0.521807 -0.677375 H -5.367347 0.519489 -2.358304 H -6.440731 -0.768886 -1.668529 NMA-30water-NPT-pos-1_05220 FINAL SINGLE POINT ENERGY -248.231116233255 Magnitude (Debye) : 3.94349 C -2.358668 -2.063354 -1.790846 H -1.727100 -1.925241 -2.620796 H -3.057366 -2.904374 -1.941708 H -1.767660 -2.179340 -0.877617 C -3.211596 -0.851174 -1.815504 O -2.813084 0.257278 -2.161526 N -4.459741 -1.013341 -1.240717 H -4.684568 -1.943235 -0.987809 C -5.567581 -0.131227 -1.548697 H -5.804783 0.526109 -0.684973 H -5.368310 0.528428 -2.363907 H -6.439410 -0.766273 -1.664552 NMA-30water-NPT-pos-1_05221 FINAL SINGLE POINT ENERGY -248.232377649862 Magnitude (Debye) : 4.05380 C -2.359353 -2.070690 -1.785405 H -1.714285 -1.931518 -2.609762 H -3.048705 -2.905626 -1.953258 H -1.774043 -2.174631 -0.863459 C -3.219257 -0.853533 -1.808329 O -2.812905 0.259821 -2.160159 N -4.456847 -1.015325 -1.246080 H -4.697740 -1.943556 -0.969052 C -5.562140 -0.133816 -1.550207 H -5.792269 0.527744 -0.693982 H -5.367612 0.536282 -2.375050 H -6.440232 -0.763769 -1.665507 NMA-30water-NPT-pos-1_05222 FINAL SINGLE POINT ENERGY -248.233223881579 Magnitude (Debye) : 4.19280 C -2.360867 -2.078044 -1.779590 H -1.692196 -1.940744 -2.606367 H -3.033765 -2.907004 -1.962543 H -1.784148 -2.169995 -0.852104 C -3.228008 -0.856006 -1.799702 O -2.812562 0.262458 -2.159175 N -4.452921 -1.016973 -1.252209 H -4.712468 -1.948193 -0.950527 C -5.557061 -0.136087 -1.550645 H -5.777284 0.527283 -0.703167 H -5.365748 0.540114 -2.388624 H -6.442468 -0.761160 -1.671163 NMA-30water-NPT-pos-1_05223 FINAL SINGLE POINT ENERGY -248.232416911849 Magnitude (Debye) : 4.34622 C -2.362779 -2.084985 -1.773710 H -1.664690 -1.952762 -2.606043 H -3.015093 -2.911179 -1.969626 H -1.797857 -2.166030 -0.843587 C -3.237230 -0.858385 -1.790002 O -2.812175 0.264908 -2.158453 N -4.448393 -1.018717 -1.258850 H -4.726451 -1.951746 -0.934109 C -5.552355 -0.137880 -1.550445 H -5.760511 0.525824 -0.710839 H -5.363186 0.537421 -2.401553 H -6.444963 -0.758003 -1.680944 NMA-30water-NPT-pos-1_05224 FINAL SINGLE POINT ENERGY -248.230329812371 Magnitude (Debye) : 4.49675 C -2.364609 -2.091089 -1.768189 H -1.636662 -1.967346 -2.603398 H -2.995590 -2.920955 -1.974877 H -1.814340 -2.163323 -0.836954 C -3.246219 -0.860483 -1.779680 O -2.811880 0.266918 -2.157882 N -4.443802 -1.020943 -1.265713 H -4.737556 -1.949870 -0.921550 C -5.548061 -0.139147 -1.550004 H -5.742807 0.524657 -0.715292 H -5.360178 0.526921 -2.411713 H -6.446472 -0.753832 -1.693972 NMA-30water-NPT-pos-1_05225 FINAL SINGLE POINT ENERGY -248.228186253450 Magnitude (Debye) : 4.62737 C -2.366022 -2.096071 -1.763412 H -1.612363 -1.983968 -2.594255 H -2.977474 -2.937973 -1.978620 H -1.832306 -2.162404 -0.830498 C -3.254223 -0.862133 -1.769235 O -2.811808 0.268267 -2.157359 N -4.439735 -1.023868 -1.272530 H -4.744431 -1.940840 -0.913801 C -5.544224 -0.139928 -1.549593 H -5.725018 0.524799 -0.715386 H -5.356678 0.508866 -2.418352 H -6.446026 -0.748360 -1.709130 NMA-30water-NPT-pos-1_05226 FINAL SINGLE POINT ENERGY -248.226713109737 Magnitude (Debye) : 4.72421 C -2.366923 -2.099880 -1.759638 H -1.594505 -2.001765 -2.576526 H -2.961495 -2.961636 -1.980773 H -1.850412 -2.163703 -0.822298 C -3.260492 -0.863197 -1.759170 O -2.812073 0.268772 -2.156793 N -4.436751 -1.027512 -1.279088 H -4.746806 -1.925965 -0.910680 C -5.540882 -0.140303 -1.549300 H -5.707821 0.526585 -0.711039 H -5.352339 0.485016 -2.422183 H -6.443213 -0.741629 -1.725162 NMA-30water-NPT-pos-1_05227 FINAL SINGLE POINT ENERGY -248.225631626484 Magnitude (Debye) : 4.77957 C -2.367432 -2.102705 -1.756937 H -1.583918 -2.019625 -2.550363 H -2.947003 -2.989051 -1.980772 H -1.867736 -2.167512 -0.810973 C -3.264358 -0.863570 -1.749956 O -2.812758 0.268296 -2.156102 N -4.435303 -1.031701 -1.285266 H -4.745554 -1.909355 -0.910786 C -5.538053 -0.140354 -1.549024 H -5.691674 0.529548 -0.703376 H -5.346568 0.458323 -2.425167 H -6.438322 -0.734066 -1.740786 NMA-30water-NPT-pos-1_05228 FINAL SINGLE POINT ENERGY -248.224700903778 Magnitude (Debye) : 4.79340 C -2.367800 -2.104882 -1.755125 H -1.579396 -2.036308 -2.518030 H -2.932753 -3.016074 -1.977842 H -1.884104 -2.173927 -0.796326 C -3.265328 -0.863196 -1.741973 O -2.813900 0.266747 -2.155214 N -4.435659 -1.036124 -1.291040 H -4.742428 -1.896925 -0.911773 C -5.535710 -0.140137 -1.548536 H -5.676854 0.532664 -0.694394 H -5.338666 0.432283 -2.429871 H -6.432288 -0.726417 -1.754822 NMA-30water-NPT-pos-1_05229 FINAL SINGLE POINT ENERGY -248.224369442671 Magnitude (Debye) : 4.77140 C -2.368325 -2.106761 -1.753746 H -1.577741 -2.050574 -2.483556 H -2.917793 -3.038718 -1.971411 H -1.900052 -2.182821 -0.779490 C -3.263164 -0.862088 -1.735465 O -2.815486 0.264099 -2.154065 N -4.437867 -1.040470 -1.296450 H -4.739274 -1.894185 -0.911256 C -5.533768 -0.139663 -1.547613 H -5.663545 0.534839 -0.686326 H -5.328098 0.409986 -2.438338 H -6.426452 -0.719563 -1.766282 NMA-30water-NPT-pos-1_05230 FINAL SINGLE POINT ENERGY -248.225214918235 Magnitude (Debye) : 4.72008 C -2.369293 -2.108614 -1.752167 H -1.574348 -2.061347 -2.451889 H -2.901995 -3.054205 -1.961420 H -1.916465 -2.193839 -0.762460 C -3.257939 -0.860364 -1.730520 O -2.817454 0.260396 -2.152610 N -4.441793 -1.044630 -1.301509 H -4.736931 -1.903259 -0.908194 C -5.532092 -0.138889 -1.546184 H -5.651914 0.535357 -0.681008 H -5.314813 0.393232 -2.450886 H -6.422173 -0.714239 -1.774438 NMA-30water-NPT-pos-1_05231 FINAL SINGLE POINT ENERGY -248.227151519679 Magnitude (Debye) : 4.64333 C -2.370885 -2.110577 -1.749772 H -1.564845 -2.067899 -2.427257 H -2.886191 -3.061526 -1.948475 H -1.934105 -2.206451 -0.747301 C -3.250043 -0.858256 -1.727081 O -2.819708 0.255768 -2.150842 N -4.447184 -1.048796 -1.306159 H -4.734750 -1.921454 -0.903659 C -5.530543 -0.137743 -1.544403 H -5.642153 0.534166 -0.679420 H -5.299448 0.382235 -2.465661 H -6.420430 -0.710771 -1.778819 NMA-30water-NPT-pos-1_05232 FINAL SINGLE POINT ENERGY -248.229418150586 Magnitude (Debye) : 4.54364 C -2.373028 -2.112637 -1.746191 H -1.547430 -2.069970 -2.411240 H -2.872070 -3.061577 -1.933848 H -1.953253 -2.220019 -0.735439 C -3.240131 -0.856109 -1.724978 O -2.822131 0.250419 -2.148799 N -4.453687 -1.053350 -1.310300 H -4.731291 -1.942929 -0.900150 C -5.529026 -0.136187 -1.542616 H -5.634487 0.531945 -0.681498 H -5.283234 0.376064 -2.479347 H -6.421538 -0.708913 -1.779173 NMA-30water-NPT-pos-1_05233 FINAL SINGLE POINT ENERGY -248.231138492359 Magnitude (Debye) : 4.42534 C -2.375333 -2.114640 -1.741401 H -1.524127 -2.067795 -2.402081 H -2.861886 -3.056918 -1.919339 H -1.973559 -2.233889 -0.727222 C -3.229029 -0.854344 -1.723967 O -2.824594 0.244618 -2.146560 N -4.460853 -1.058659 -1.313867 H -4.725401 -1.961736 -0.900175 C -5.527521 -0.134261 -1.541251 H -5.629128 0.529970 -0.686207 H -5.267671 0.373386 -2.488494 H -6.425110 -0.707899 -1.775440 NMA-30water-NPT-pos-1_05234 FINAL SINGLE POINT ENERGY -248.232059995555 Magnitude (Debye) : 4.29601 C -2.377218 -2.116342 -1.735639 H -1.499681 -2.062029 -2.395949 H -2.857964 -3.051015 -1.906993 H -1.994111 -2.247484 -0.721818 C -3.217609 -0.853419 -1.723771 O -2.826958 0.238673 -2.144238 N -4.468169 -1.064927 -1.316872 H -4.716835 -1.974012 -0.905222 C -5.526068 -0.132093 -1.540680 H -5.626204 0.529776 -0.691896 H -5.254164 0.373069 -2.490661 H -6.430278 -0.706658 -1.767751 NMA-30water-NPT-pos-1_05235 FINAL SINGLE POINT ENERGY -248.232691191304 Magnitude (Debye) : 4.16622 C -2.378145 -2.117523 -1.729258 H -1.479254 -2.053618 -2.388884 H -2.862000 -3.046889 -1.898690 H -2.013666 -2.260400 -0.717463 C -3.206701 -0.853760 -1.724112 O -2.829083 0.232898 -2.141955 N -4.475114 -1.072133 -1.319418 H -4.706364 -1.978932 -0.915335 C -5.524753 -0.129864 -1.541121 H -5.625671 0.532666 -0.696888 H -5.243737 0.374515 -2.485051 H -6.436037 -0.704117 -1.756465 NMA-30water-NPT-pos-1_05236 FINAL SINGLE POINT ENERGY -248.233488970430 Magnitude (Debye) : 4.04867 C -2.377790 -2.118110 -1.722593 H -1.466681 -2.043639 -2.378084 H -2.874326 -3.045646 -1.895716 H -2.031000 -2.272469 -0.712038 C -3.197026 -0.855714 -1.724736 O -2.830839 0.227580 -2.139825 N -4.481203 -1.080017 -1.321690 H -4.695615 -1.978885 -0.929096 C -5.523673 -0.127753 -1.542554 H -5.627235 0.539192 -0.700119 H -5.236859 0.377788 -2.472705 H -6.441581 -0.699461 -1.742185 NMA-30water-NPT-pos-1_05237 FINAL SINGLE POINT ENERGY -248.234334769050 Magnitude (Debye) : 3.95672 C -2.376111 -2.118236 -1.715882 H -1.463682 -2.033143 -2.362371 H -2.893575 -3.045852 -1.898496 H -2.045275 -2.283731 -0.703859 C -3.189151 -0.859493 -1.725434 O -2.832115 0.222941 -2.137929 N -4.486018 -1.088122 -1.323930 H -4.686722 -1.978867 -0.943978 C -5.522908 -0.125900 -1.544703 H -5.630308 0.548859 -0.701510 H -5.233388 0.383590 -2.456332 H -6.446503 -0.692304 -1.725744 NMA-30water-NPT-pos-1_05238 FINAL SINGLE POINT ENERGY -248.235166907170 Magnitude (Debye) : 3.90186 C -2.373317 -2.118192 -1.709194 H -1.469608 -2.023010 -2.342254 H -2.917020 -3.044306 -1.906618 H -2.056268 -2.294339 -0.692385 C -3.183474 -0.865141 -1.726042 O -2.832828 0.219107 -2.136301 N -4.489234 -1.095928 -1.326377 H -4.681730 -1.984522 -0.957275 C -5.522492 -0.124389 -1.547093 H -5.634042 0.560241 -0.701850 H -5.232662 0.393035 -2.439716 H -6.450857 -0.682742 -1.708146 NMA-30water-NPT-pos-1_05239 FINAL SINGLE POINT ENERGY -248.236008267772 Magnitude (Debye) : 3.88998 C -2.369803 -2.118318 -1.702400 H -1.481439 -2.013834 -2.319831 H -2.941368 -3.037591 -1.919089 H -2.064383 -2.304446 -0.678445 C -3.180226 -0.872529 -1.726452 O -2.832931 0.216100 -2.134924 N -4.490661 -1.103077 -1.329175 H -4.681845 -1.998902 -0.967510 C -5.522399 -0.123241 -1.549187 H -5.637434 0.571443 -0.702307 H -5.233823 0.407110 -2.426594 H -6.455091 -0.671294 -1.690480 NMA-30water-NPT-pos-1_05240 FINAL SINGLE POINT ENERGY -248.236545091442 Magnitude (Debye) : 3.91895 C -2.366091 -2.118908 -1.695210 H -1.494160 -2.005839 -2.298471 H -2.963569 -3.023399 -1.934686 H -2.070426 -2.314170 -0.663869 C -3.179488 -0.881364 -1.726612 O -2.832426 0.213831 -2.133741 N -4.490284 -1.109551 -1.332316 H -4.687015 -2.020168 -0.975317 C -5.522535 -0.122405 -1.550570 H -5.639483 0.580655 -0.703856 H -5.236287 0.425915 -2.419271 H -6.459872 -0.658763 -1.673826 NMA-30water-NPT-pos-1_05241 FINAL SINGLE POINT ENERGY -248.236603024505 Magnitude (Debye) : 3.98016 C -2.362713 -2.120155 -1.687287 H -1.502007 -1.998929 -2.281928 H -2.981394 -3.001234 -1.952270 H -2.075308 -2.323635 -0.650744 C -3.181211 -0.891218 -1.726528 O -2.831369 0.212120 -2.132670 N -4.488263 -1.115603 -1.335688 H -4.696165 -2.042696 -0.982865 C -5.522764 -0.121755 -1.551073 H -5.639332 0.586585 -0.706893 H -5.240091 0.448090 -2.417720 H -6.465814 -0.646034 -1.659157 NMA-30water-NPT-pos-1_05242 FINAL SINGLE POINT ENERGY -248.236502158722 Magnitude (Debye) : 4.06250 C -2.360021 -2.122107 -1.678423 H -1.500808 -1.992928 -2.272753 H -2.993752 -2.972579 -1.971034 H -2.079766 -2.333042 -0.640676 C -3.185218 -0.901571 -1.726259 O -2.829864 0.210720 -2.131617 N -4.484883 -1.121537 -1.339166 H -4.707841 -2.060359 -0.992483 C -5.522936 -0.121122 -1.550778 H -5.636354 0.588679 -0.711067 H -5.245811 0.470933 -2.419868 H -6.473170 -0.633870 -1.647246 NMA-30water-NPT-pos-1_05243 FINAL SINGLE POINT ENERGY -248.236264661387 Magnitude (Debye) : 4.15559 C -2.358011 -2.124637 -1.668679 H -1.490210 -1.987921 -2.270786 H -3.000787 -2.940666 -1.990674 H -2.084210 -2.342730 -0.634293 C -3.191208 -0.911846 -1.725904 O -2.828045 0.209344 -2.130480 N -4.480517 -1.127531 -1.342672 H -4.720755 -2.069134 -1.005670 C -5.522927 -0.120373 -1.549926 H -5.630198 0.587152 -0.715309 H -5.254145 0.491184 -2.422785 H -6.481612 -0.622766 -1.638592 NMA-30water-NPT-pos-1_05244 FINAL SINGLE POINT ENERGY -248.235281410093 Magnitude (Debye) : 4.25036 C -2.356326 -2.127466 -1.658394 H -1.473753 -1.984347 -2.273135 H -3.003674 -2.909863 -2.011406 H -2.088699 -2.353200 -0.631075 C -3.198751 -0.921469 -1.725584 O -2.826055 0.207705 -2.129161 N -4.475583 -1.133566 -1.346194 H -4.734128 -2.068210 -1.022741 C -5.522675 -0.119463 -1.548800 H -5.620786 0.582851 -0.718034 H -5.265495 0.505968 -2.423931 H -6.490222 -0.612925 -1.633384 NMA-30water-NPT-pos-1_05245 FINAL SINGLE POINT ENERGY -248.233272436211 Magnitude (Debye) : 4.33969 C -2.354475 -2.130258 -1.648067 H -1.456718 -1.982754 -2.275662 H -3.004007 -2.884600 -2.033727 H -2.093037 -2.365091 -0.629514 C -3.207304 -0.929914 -1.725422 O -2.824038 0.205540 -2.127571 N -4.470514 -1.139424 -1.349777 H -4.747874 -2.060092 -1.042866 C -5.522170 -0.118452 -1.547629 H -5.608278 0.576944 -0.717524 H -5.279721 0.513491 -2.421933 H -6.497730 -0.604347 -1.631483 NMA-30water-NPT-pos-1_05246 FINAL SINGLE POINT ENERGY -248.230824222567 Magnitude (Debye) : 4.41865 C -2.352086 -2.132748 -1.638217 H -1.443790 -1.983462 -2.274616 H -3.002833 -2.868040 -2.057853 H -2.096957 -2.379088 -0.627616 C -3.216237 -0.936760 -1.725531 O -2.822114 0.202639 -2.125634 N -4.465730 -1.144730 -1.353501 H -4.762618 -2.049926 -1.064389 C -5.521435 -0.117480 -1.546515 H -5.593003 0.570484 -0.712448 H -5.296090 0.513391 -2.416891 H -6.502875 -0.596971 -1.632437 NMA-30water-NPT-pos-1_05247 FINAL SINGLE POINT ENERGY -248.228813870752 Magnitude (Debye) : 4.48424 C -2.349043 -2.134830 -1.629294 H -1.437762 -1.986393 -2.267543 H -2.999877 -2.861147 -2.083103 H -2.100348 -2.395744 -0.623677 C -3.224867 -0.941728 -1.725990 O -2.820370 0.198866 -2.123294 N -4.461622 -1.149078 -1.357434 H -4.779339 -2.043712 -1.085494 C -5.520489 -0.116719 -1.545388 H -5.575393 0.564000 -0.702387 H -5.313361 0.506805 -2.410350 H -6.504771 -0.590825 -1.635515 NMA-30water-NPT-pos-1_05248 FINAL SINGLE POINT ENERGY -248.227745709327 Magnitude (Debye) : 4.53341 C -2.345497 -2.136575 -1.621602 H -1.439111 -1.991052 -2.253596 H -2.993612 -2.862762 -2.107735 H -2.103444 -2.415255 -0.617053 C -3.232516 -0.944714 -1.726841 O -2.818855 0.194175 -2.120520 N -4.458574 -1.152222 -1.361580 H -4.798498 -2.045433 -1.105129 C -5.519324 -0.116332 -1.544000 H -5.555959 0.557315 -0.688104 H -5.329976 0.496110 -2.404954 H -6.503171 -0.586109 -1.639783 NMA-30water-NPT-pos-1_05249 FINAL SINGLE POINT ENERGY -248.227321571854 Magnitude (Debye) : 4.56099 C -2.341793 -2.138179 -1.615235 H -1.445951 -1.996556 -2.233570 H -2.982103 -2.870515 -2.129410 H -2.106867 -2.437296 -0.608507 C -3.238594 -0.945800 -1.728080 O -2.817582 0.188610 -2.117307 N -4.457006 -1.154238 -1.365850 H -4.819115 -2.054852 -1.123569 C -5.517900 -0.116438 -1.542007 H -5.535323 0.549737 -0.671391 H -5.344383 0.484257 -2.403643 H -6.498568 -0.583219 -1.644200 NMA-30water-NPT-pos-1_05250 FINAL SINGLE POINT ENERGY -248.227106356460 Magnitude (Debye) : 4.56066 C -2.338394 -2.139890 -1.610057 H -1.454231 -2.001713 -2.209760 H -2.963957 -2.881880 -2.145939 H -2.111485 -2.461013 -0.599886 C -3.242670 -0.945240 -1.729655 O -2.816539 0.182301 -2.113690 N -4.457335 -1.155474 -1.370107 H -4.838796 -2.068064 -1.142077 C -5.516149 -0.117074 -1.539112 H -5.514235 0.540486 -0.654544 H -5.355393 0.473743 -2.408399 H -6.492094 -0.582659 -1.647746 NMA-30water-NPT-pos-1_05251 FINAL SINGLE POINT ENERGY -248.227366229373 Magnitude (Debye) : 4.52819 C -2.335794 -2.141950 -1.605766 H -1.458486 -2.005165 -2.185409 H -2.938879 -2.894884 -2.155910 H -2.118151 -2.485187 -0.593321 C -3.244540 -0.943434 -1.731473 O -2.815688 0.175454 -2.109737 N -4.459874 -1.156370 -1.374243 H -4.854735 -2.080121 -1.162027 C -5.513997 -0.118173 -1.535213 H -5.493547 0.529143 -0.639731 H -5.362454 0.465668 -2.419074 H -6.485193 -0.584874 -1.649522 NMA-30water-NPT-pos-1_05252 FINAL SINGLE POINT ENERGY -248.228753770273 Magnitude (Debye) : 4.46394 C -2.334374 -2.144528 -1.602028 H -1.453605 -2.005666 -2.163480 H -2.907779 -2.908461 -2.159037 H -2.127458 -2.508488 -0.590394 C -3.244248 -0.940887 -1.733393 O -2.814968 0.168332 -2.105542 N -4.464724 -1.157280 -1.378221 H -4.864815 -2.087392 -1.184291 C -5.511397 -0.119595 -1.530460 H -5.474140 0.515934 -0.628449 H -5.365655 0.459541 -2.433171 H -6.479165 -0.590031 -1.648813 NMA-30water-NPT-pos-1_05253 FINAL SINGLE POINT ENERGY -248.231244961842 Magnitude (Debye) : 4.37346 C -2.334217 -2.147665 -1.598646 H -1.437314 -2.002487 -2.145078 H -2.872585 -2.922542 -2.156274 H -2.139588 -2.529705 -0.591590 C -3.242070 -0.938174 -1.735238 O -2.814291 0.161238 -2.101219 N -4.471722 -1.158393 -1.382083 H -4.868226 -2.088709 -1.209038 C -5.508370 -0.121197 -1.525198 H -5.456826 0.501806 -0.621208 H -5.365528 0.453918 -2.446819 H -6.474752 -0.597839 -1.645092 NMA-30water-NPT-pos-1_05254 FINAL SINGLE POINT ENERGY -248.233641651787 Magnitude (Debye) : 4.26691 C -2.335017 -2.151246 -1.595634 H -1.411613 -1.995670 -2.128764 H -2.835845 -2.937929 -2.149676 H -2.154297 -2.547920 -0.596107 C -3.238455 -0.935889 -1.736812 O -2.813545 0.154493 -2.096881 N -4.480449 -1.159711 -1.385931 H -4.865655 -2.085658 -1.235826 C -5.505027 -0.122906 -1.519849 H -5.442251 0.488323 -0.617472 H -5.362791 0.447327 -2.456214 H -6.471962 -0.607506 -1.638000 NMA-30water-NPT-pos-1_05255 FINAL SINGLE POINT ENERGY -248.234807136069 Magnitude (Debye) : 4.15780 C -2.336197 -2.155034 -1.593162 H -1.381738 -1.985952 -2.111520 H -2.800158 -2.955842 -2.141959 H -2.171016 -2.562582 -0.602013 C -3.233951 -0.934603 -1.737917 O -2.812600 0.148415 -2.092634 N -4.490285 -1.161077 -1.389889 H -4.859096 -2.082221 -1.263829 C -5.501549 -0.124740 -1.514796 H -5.430830 0.477380 -0.615885 H -5.358161 0.438932 -2.458738 H -6.470200 -0.617853 -1.627353 NMA-30water-NPT-pos-1_05256 FINAL SINGLE POINT ENERGY -248.234915314777 Magnitude (Debye) : 4.06063 C -2.337144 -2.158768 -1.591434 H -1.353713 -1.974409 -2.090362 H -2.767514 -2.977132 -2.135734 H -2.189041 -2.573469 -0.606739 C -3.229124 -0.934814 -1.738380 O -2.811320 0.143287 -2.088561 N -4.500495 -1.162270 -1.394061 H -4.851176 -2.083448 -1.292199 C -5.498156 -0.126782 -1.510291 H -5.422715 0.470773 -0.614778 H -5.352259 0.428841 -2.453540 H -6.468619 -0.627545 -1.613161 NMA-30water-NPT-pos-1_05257 FINAL SINGLE POINT ENERGY -248.235062317357 Magnitude (Debye) : 3.98764 C -2.337401 -2.162276 -1.590612 H -1.332384 -1.962124 -2.063395 H -2.738825 -3.001403 -2.132704 H -2.207769 -2.580536 -0.607843 C -3.224493 -0.936897 -1.738077 O -2.809577 0.139325 -2.084707 N -4.510360 -1.163181 -1.398497 H -4.844047 -2.092949 -1.320452 C -5.495059 -0.129131 -1.506380 H -5.417821 0.469693 -0.612842 H -5.345560 0.418139 -2.441685 H -6.466523 -0.635354 -1.595659 NMA-30water-NPT-pos-1_05258 FINAL SINGLE POINT ENERGY -248.235638205049 Magnitude (Debye) : 3.94561 C -2.336736 -2.165553 -1.590752 H -1.320471 -1.949958 -2.030109 H -2.713898 -3.026665 -2.133264 H -2.226868 -2.583692 -0.603857 C -3.220490 -0.941049 -1.736954 O -2.807283 0.136639 -2.081073 N -4.519286 -1.163980 -1.403182 H -4.838494 -2.110437 -1.348589 C -5.492442 -0.131847 -1.502880 H -5.415876 0.474333 -0.609684 H -5.338390 0.408729 -2.425954 H -6.463672 -0.640362 -1.575317 NMA-30water-NPT-pos-1_05259 FINAL SINGLE POINT ENERGY -248.236193422341 Magnitude (Debye) : 3.93530 C -2.335148 -2.168764 -1.591765 H -1.318245 -1.938402 -1.991288 H -2.691859 -3.049823 -2.136727 H -2.246330 -2.582675 -0.594818 C -3.217439 -0.947254 -1.735052 O -2.804403 0.135210 -2.077616 N -4.526840 -1.165123 -1.408062 H -4.834031 -2.131604 -1.376815 C -5.490454 -0.134917 -1.499431 H -5.416456 0.483799 -0.605950 H -5.330989 0.402910 -2.410163 H -6.460420 -0.642089 -1.552822 NMA-30water-NPT-pos-1_05260 FINAL SINGLE POINT ENERGY -248.236320543642 Magnitude (Debye) : 3.95316 C -2.332844 -2.172165 -1.593391 H -1.323464 -1.927467 -1.948766 H -2.671675 -3.067692 -2.141916 H -2.266376 -2.577121 -0.582213 C -3.215546 -0.955273 -1.732503 O -2.800974 0.134876 -2.074252 N -4.532728 -1.167163 -1.413083 H -4.829808 -2.150513 -1.405155 C -5.489192 -0.138231 -1.495636 H -5.418986 0.496398 -0.602957 H -5.323651 0.402630 -2.397900 H -6.457672 -0.640510 -1.529023 NMA-30water-NPT-pos-1_05261 FINAL SINGLE POINT ENERGY -248.236113621408 Magnitude (Debye) : 3.99277 C -2.330206 -2.176015 -1.595238 H -1.331617 -1.916623 -1.905066 H -2.652533 -3.077952 -2.147752 H -2.287300 -2.566821 -0.568380 C -3.214900 -0.964665 -1.729517 O -2.797096 0.135353 -2.070863 N -4.536759 -1.170545 -1.418209 H -4.825399 -2.162324 -1.433331 C -5.488697 -0.141572 -1.491229 H -5.422733 0.510109 -0.602085 H -5.316936 0.408608 -2.391057 H -6.456650 -0.635981 -1.504871 NMA-30water-NPT-pos-1_05262 FINAL SINGLE POINT ENERGY -248.235830736113 Magnitude (Debye) : 4.04568 C -2.327707 -2.180485 -1.596861 H -1.336949 -1.904919 -1.862808 H -2.634009 -3.079750 -2.153669 H -2.309313 -2.551981 -0.555723 C -3.215472 -0.974844 -1.726366 O -2.792918 0.136269 -2.067315 N -4.538836 -1.175477 -1.423418 H -4.821101 -2.164891 -1.460870 C -5.488936 -0.144640 -1.486186 H -5.426820 0.523066 -0.604236 H -5.311776 0.419830 -2.389046 H -6.458514 -0.629079 -1.481329 NMA-30water-NPT-pos-1_05263 FINAL SINGLE POINT ENERGY -248.235539538752 Magnitude (Debye) : 4.10301 C -2.325728 -2.185573 -1.597857 H -1.334633 -1.891469 -1.823938 H -2.616090 -3.073934 -2.159845 H -2.332460 -2.533380 -0.546066 C -3.217127 -0.985152 -1.723341 O -2.788611 0.137213 -2.063466 N -4.538955 -1.181880 -1.428694 H -4.817924 -2.159307 -1.487309 C -5.489828 -0.147129 -1.480702 H -5.430281 0.533897 -0.609523 H -5.309338 0.433854 -2.389337 H -6.463927 -0.620406 -1.459305 NMA-30water-NPT-pos-1_05264 FINAL SINGLE POINT ENERGY -248.234860914639 Magnitude (Debye) : 4.15797 C -2.324357 -2.191036 -1.597936 H -1.323309 -1.876193 -1.789222 H -2.599104 -3.062957 -2.167262 H -2.356595 -2.512361 -0.540266 C -3.219639 -0.994934 -1.720728 O -2.784346 0.137789 -2.059184 N -4.537188 -1.189406 -1.434005 H -4.817444 -2.149678 -1.512384 C -5.491266 -0.148813 -1.475080 H -5.432127 0.541896 -0.617177 H -5.310715 0.447679 -2.388817 H -6.472723 -0.610433 -1.439578 NMA-30water-NPT-pos-1_05265 FINAL SINGLE POINT ENERGY -248.233426110474 Magnitude (Debye) : 4.20772 C -2.323327 -2.196403 -1.596927 H -1.305862 -1.860209 -1.758434 H -2.583548 -3.050312 -2.177482 H -2.381406 -2.490717 -0.538114 C -3.222704 -1.003614 -1.718781 O -2.780265 0.137656 -2.054351 N -4.533681 -1.197524 -1.439300 H -4.821452 -2.141900 -1.536145 C -5.493148 -0.149611 -1.469628 H -5.431423 0.547047 -0.625646 H -5.316629 0.458642 -2.385042 H -6.483844 -0.599451 -1.422757 NMA-30water-NPT-pos-1_05266 FINAL SINGLE POINT ENERGY -248.231687327369 Magnitude (Debye) : 4.25204 C -2.322183 -2.201105 -1.594768 H -1.287681 -1.845460 -1.731007 H -2.569796 -3.039400 -2.192024 H -2.406483 -2.470508 -0.538464 C -3.225977 -1.010747 -1.717704 O -2.776478 0.136565 -2.048873 N -4.528677 -1.205719 -1.444514 H -4.831254 -2.141057 -1.558821 C -5.495383 -0.149599 -1.464581 H -5.427372 0.549885 -0.632873 H -5.327276 0.464999 -2.376929 H -6.495611 -0.587647 -1.409219 NMA-30water-NPT-pos-1_05267 FINAL SINGLE POINT ENERGY -248.230316849138 Magnitude (Debye) : 4.28949 C -2.320516 -2.204679 -1.591522 H -1.274084 -1.833932 -1.706510 H -2.557777 -3.032109 -2.211411 H -2.431395 -2.453841 -0.539620 C -3.229097 -1.016056 -1.717645 O -2.773053 0.134373 -2.042688 N -4.522557 -1.213717 -1.449599 H -4.846768 -2.148462 -1.580435 C -5.497886 -0.148973 -1.460055 H -5.419386 0.551179 -0.636766 H -5.342303 0.466208 -2.364991 H -6.506215 -0.575243 -1.399064 NMA-30water-NPT-pos-1_05268 FINAL SINGLE POINT ENERGY -248.229349768653 Magnitude (Debye) : 4.31530 C -2.318113 -2.206912 -1.587386 H -1.268601 -1.827046 -1.684749 H -2.546854 -3.027973 -2.234473 H -2.455746 -2.442624 -0.539910 C -3.231722 -1.019444 -1.718695 O -2.770024 0.131050 -2.035768 N -4.515857 -1.221553 -1.454553 H -4.866145 -2.160892 -1.600501 C -5.500562 -0.148000 -1.456019 H -5.407163 0.551497 -0.635781 H -5.360868 0.462987 -2.351249 H -6.514224 -0.562628 -1.392062 NMA-30water-NPT-pos-1_05269 FINAL SINGLE POINT ENERGY -248.228556489087 Magnitude (Debye) : 4.32293 C -2.315008 -2.207852 -1.582636 H -1.272257 -1.825348 -1.665667 H -2.536043 -3.024633 -2.258514 H -2.479153 -2.438340 -0.538337 C -3.233553 -1.020981 -1.720889 O -2.767400 0.126668 -2.028128 N -4.509210 -1.229425 -1.459412 H -4.886382 -2.172853 -1.618169 C -5.503296 -0.146949 -1.452285 H -5.390751 0.550825 -0.629443 H -5.381781 0.457114 -2.338838 H -6.518956 -0.550432 -1.387644 NMA-30water-NPT-pos-1_05270 FINAL SINGLE POINT ENERGY -248.228057857469 Magnitude (Debye) : 4.30719 C -2.311460 -2.207729 -1.577528 H -1.283416 -1.828390 -1.649231 H -2.524420 -3.019176 -2.280256 H -2.501189 -2.441870 -0.535023 C -3.234361 -1.020881 -1.724199 O -2.765168 0.121387 -2.019821 N -4.503248 -1.237497 -1.464229 H -4.904400 -2.179524 -1.632629 C -5.505927 -0.146043 -1.448565 H -5.370593 0.548476 -0.618553 H -5.403721 0.450881 -2.331158 H -6.520627 -0.539525 -1.384945 NMA-30water-NPT-pos-1_05271 FINAL SINGLE POINT ENERGY -248.228094387671 Magnitude (Debye) : 4.26608 C -2.307923 -2.206855 -1.572222 H -1.297946 -1.834737 -1.635338 H -2.511438 -3.009408 -2.296929 H -2.521324 -2.453423 -0.531209 C -3.234009 -1.019476 -1.728539 O -2.763297 0.115434 -2.010939 N -4.498506 -1.245779 -1.469049 H -4.917909 -2.178477 -1.643448 C -5.508247 -0.145408 -1.444587 H -5.347505 0.543356 -0.604941 H -5.425474 0.446213 -2.330592 H -6.520243 -0.530924 -1.382898 NMA-30water-NPT-pos-1_05272 FINAL SINGLE POINT ENERGY -248.228593843720 Magnitude (Debye) : 4.20155 C -2.304961 -2.205546 -1.566752 H -1.309991 -1.842219 -1.623738 H -2.497058 -2.994560 -2.307038 H -2.538944 -2.472565 -0.528792 C -3.232475 -1.017189 -1.733754 O -2.761735 0.109095 -2.001605 N -4.495348 -1.254088 -1.473897 H -4.925902 -2.170222 -1.650744 C -5.510013 -0.145053 -1.440228 H -5.322566 0.534445 -0.590905 H -5.446095 0.443809 -2.337313 H -6.519211 -0.525608 -1.380381 NMA-30water-NPT-pos-1_05273 FINAL SINGLE POINT ENERGY -248.229299963036 Magnitude (Debye) : 4.12019 C -2.303082 -2.204034 -1.561059 H -1.313834 -1.848593 -1.613963 H -2.481720 -2.975480 -2.310737 H -2.553431 -2.498331 -0.529657 C -3.229857 -1.014519 -1.739621 O -2.760398 0.102703 -1.991961 N -4.493911 -1.262053 -1.478775 H -4.928868 -2.158136 -1.655228 C -5.510991 -0.144911 -1.435572 H -5.296959 0.521238 -0.578577 H -5.464894 0.442920 -2.349018 H -6.518751 -0.524277 -1.376364 NMA-30water-NPT-pos-1_05274 FINAL SINGLE POINT ENERGY -248.229903470065 Magnitude (Debye) : 4.03365 C -2.302511 -2.202381 -1.555035 H -1.306587 -1.852530 -1.605263 H -2.466204 -2.954463 -2.309877 H -2.564290 -2.529393 -0.535072 C -3.226375 -1.012015 -1.745860 O -2.759167 0.096629 -1.982158 N -4.494103 -1.269160 -1.483662 H -4.928688 -2.147809 -1.658101 C -5.511021 -0.144913 -1.430865 H -5.271785 0.504000 -0.569405 H -5.481342 0.441912 -2.361849 H -6.519330 -0.527140 -1.370024 NMA-30water-NPT-pos-1_05275 FINAL SINGLE POINT ENERGY -248.230259701506 Magnitude (Debye) : 3.95663 C -2.303055 -2.200464 -1.548578 H -1.289917 -1.854213 -1.596658 H -2.451393 -2.934687 -2.307616 H -2.571272 -2.564270 -0.545321 C -3.222349 -1.010262 -1.752144 O -2.757893 0.091279 -1.972345 N -4.495663 -1.274879 -1.488532 H -4.927853 -2.145269 -1.660709 C -5.510051 -0.145077 -1.426421 H -5.247910 0.483816 -0.563858 H -5.495002 0.439124 -2.371818 H -6.520409 -0.533828 -1.360802 NMA-30water-NPT-pos-1_05276 FINAL SINGLE POINT ENERGY -248.230559531502 Magnitude (Debye) : 3.90146 C -2.304198 -2.198068 -1.541653 H -1.269111 -1.854980 -1.587124 H -2.437982 -2.919199 -2.307443 H -2.574451 -2.601525 -0.559638 C -3.218161 -1.009822 -1.758135 O -2.756415 0.087051 -1.962657 N -4.498296 -1.278888 -1.493401 H -4.927963 -2.153982 -1.663936 C -5.508141 -0.145535 -1.422530 H -5.225862 0.462457 -0.561371 H -5.505536 0.433521 -2.375954 H -6.520637 -0.543486 -1.348416 NMA-30water-NPT-pos-1_05277 FINAL SINGLE POINT ENERGY -248.230902382133 Magnitude (Debye) : 3.87345 C -2.305336 -2.195060 -1.534370 H -1.250440 -1.856402 -1.575811 H -2.426219 -2.909629 -2.311772 H -2.574248 -2.639917 -0.576438 C -3.214207 -1.011166 -1.763508 O -2.754585 0.084289 -1.953204 N -4.501792 -1.281242 -1.498345 H -4.928537 -2.172557 -1.667744 C -5.505424 -0.146526 -1.419395 H -5.205816 0.442087 -0.560580 H -5.512751 0.424994 -2.372931 H -6.518391 -0.554993 -1.332835 NMA-30water-NPT-pos-1_05278 FINAL SINGLE POINT ENERGY -248.231146585379 Magnitude (Debye) : 3.87172 C -2.305983 -2.191522 -1.527016 H -1.238906 -1.859571 -1.562177 H -2.415846 -2.905392 -2.320861 H -2.571348 -2.678431 -0.593798 C -3.210844 -1.014585 -1.767989 O -2.752298 0.083221 -1.944066 N -4.506029 -1.282327 -1.503496 H -4.927447 -2.195496 -1.671346 C -5.502057 -0.148335 -1.417073 H -5.187698 0.424819 -0.559822 H -5.516651 0.414428 -2.363303 H -6.512380 -0.567217 -1.314237 NMA-30water-NPT-pos-1_05279 FINAL SINGLE POINT ENERGY -248.231296599164 Magnitude (Debye) : 3.89343 C -2.305862 -2.187762 -1.519992 H -1.237127 -1.864803 -1.546001 H -2.406279 -2.904012 -2.332894 H -2.566563 -2.716155 -0.610071 C -3.208349 -1.020104 -1.771369 O -2.749523 0.083900 -1.935286 N -4.510888 -1.282651 -1.508989 H -4.922461 -2.216220 -1.673801 C -5.498173 -0.151237 -1.415443 H -5.171392 0.412232 -0.557814 H -5.517479 0.403600 -2.349417 H -6.502090 -0.579236 -1.292963 NMA-30water-NPT-pos-1_05280 FINAL SINGLE POINT ENERGY -248.231415922492 Magnitude (Debye) : 3.93604 C -2.304931 -2.184243 -1.513690 H -1.244985 -1.871584 -1.527324 H -2.396872 -2.902306 -2.345084 H -2.560679 -2.752065 -0.624341 C -3.206897 -1.027462 -1.773517 O -2.746317 0.086183 -1.926881 N -4.516191 -1.282662 -1.514937 H -4.912427 -2.229682 -1.674477 C -5.493845 -0.155434 -1.414197 H -5.156942 0.405008 -0.554216 H -5.515723 0.394861 -2.334908 H -6.487984 -0.590456 -1.269465 NMA-30water-NPT-pos-1_05281 FINAL SINGLE POINT ENERGY -248.231454447648 Magnitude (Debye) : 3.99662 C -2.303374 -2.181486 -1.508379 H -1.259639 -1.878616 -1.506355 H -2.387089 -2.897566 -2.354919 H -2.554384 -2.784906 -0.636525 C -3.206551 -1.036126 -1.774361 O -2.742807 0.089744 -1.918844 N -4.521674 -1.282642 -1.521406 H -4.897669 -2.233651 -1.673205 C -5.489074 -0.160996 -1.412925 H -5.144605 0.402875 -0.549777 H -5.512073 0.390498 -2.323587 H -6.471416 -0.600640 -1.244258 NMA-30water-NPT-pos-1_05282 FINAL SINGLE POINT ENERGY -248.231012472194 Magnitude (Debye) : 4.07061 C -2.301559 -2.179978 -1.504177 H -1.275973 -1.883980 -1.483349 H -2.376555 -2.888240 -2.360970 H -2.548278 -2.813279 -0.647083 C -3.207272 -1.045382 -1.773877 O -2.739169 0.094135 -1.911152 N -4.526988 -1.282672 -1.528414 H -4.879918 -2.229137 -1.670263 C -5.483807 -0.167819 -1.411270 H -5.134721 0.404852 -0.545986 H -5.507331 0.391812 -2.317871 H -6.454320 -0.609825 -1.217903 NMA-30water-NPT-pos-1_05283 FINAL SINGLE POINT ENERGY -248.229865120065 Magnitude (Debye) : 4.15245 C -2.299923 -2.180082 -1.501069 H -1.287959 -1.885543 -1.458484 H -2.365016 -2.874160 -2.363217 H -2.542925 -2.835925 -0.656559 C -3.208942 -1.054438 -1.772070 O -2.735588 0.098855 -1.903767 N -4.531714 -1.282623 -1.535934 H -4.862008 -2.220275 -1.666282 C -5.477982 -0.175612 -1.409068 H -5.127488 0.409629 -0.544477 H -5.502310 0.398391 -2.317605 H -6.438691 -0.618152 -1.191019 NMA-30water-NPT-pos-1_05284 FINAL SINGLE POINT ENERGY -248.228368961075 Magnitude (Debye) : 4.23741 C -2.298773 -2.181947 -1.498940 H -1.291165 -1.881684 -1.431852 H -2.352279 -2.856477 -2.363074 H -2.538888 -2.852062 -0.665192 C -3.211387 -1.062538 -1.768961 O -2.732234 0.103421 -1.896647 N -4.535415 -1.282231 -1.543907 H -4.847255 -2.213256 -1.662039 C -5.471589 -0.183947 -1.406375 H -5.122787 0.415928 -0.546470 H -5.497782 0.408148 -2.320238 H -6.426021 -0.625659 -1.164329 NMA-30water-NPT-pos-1_05285 FINAL SINGLE POINT ENERGY -248.227154934271 Magnitude (Debye) : 4.32193 C -2.298094 -2.185440 -1.497602 H -1.285225 -1.872056 -1.403671 H -2.338134 -2.837371 -2.363121 H -2.536730 -2.861609 -0.672730 C -3.214397 -1.069051 -1.764590 O -2.729246 0.107425 -1.889746 N -4.537714 -1.281270 -1.552273 H -4.838382 -2.213650 -1.658095 C -5.464719 -0.192353 -1.403380 H -5.120105 0.422738 -0.552432 H -5.494436 0.418124 -2.322188 H -6.416854 -0.632131 -1.138702 NMA-30water-NPT-pos-1_05286 FINAL SINGLE POINT ENERGY -248.226332305946 Magnitude (Debye) : 4.40147 C -2.297538 -2.190169 -1.496814 H -1.274104 -1.857785 -1.374561 H -2.322302 -2.819458 -2.366448 H -2.536976 -2.865255 -0.678474 C -3.217734 -1.073523 -1.759013 O -2.726724 0.110560 -1.883016 N -4.538390 -1.279801 -1.560994 H -4.836385 -2.222960 -1.654467 C -5.457578 -0.200418 -1.400287 H -5.118559 0.429443 -0.561953 H -5.492858 0.425488 -2.320356 H -6.410700 -0.637097 -1.115139 NMA-30water-NPT-pos-1_05287 FINAL SINGLE POINT ENERGY -248.225702551948 Magnitude (Debye) : 4.46908 C -2.296622 -2.195609 -1.496363 H -1.263836 -1.840943 -1.345582 H -2.304435 -2.804916 -2.375518 H -2.540068 -2.864322 -0.681519 C -3.221135 -1.075705 -1.752313 O -2.724736 0.112625 -1.876409 N -4.537414 -1.278238 -1.570054 H -4.840260 -2.237478 -1.650711 C -5.450454 -0.207835 -1.397247 H -5.117009 0.435839 -0.573839 H -5.493530 0.428231 -2.313062 H -6.406347 -0.639989 -1.094661 NMA-30water-NPT-pos-1_05288 FINAL SINGLE POINT ENERGY -248.225405811570 Magnitude (Debye) : 4.51710 C -2.294950 -2.201272 -1.496145 H -1.259843 -1.823773 -1.317974 H -2.284217 -2.794625 -2.390902 H -2.546301 -2.860452 -0.681138 C -3.224322 -1.075542 -1.744601 O -2.723331 0.113514 -1.869886 N -4.534918 -1.277174 -1.579436 H -4.847817 -2.250756 -1.646346 C -5.443680 -0.214418 -1.394326 H -5.114227 0.442036 -0.586383 H -5.496845 0.425526 -2.300398 H -6.402389 -0.640379 -1.078116 NMA-30water-NPT-pos-1_05289 FINAL SINGLE POINT ENERGY -248.225979111701 Magnitude (Debye) : 4.53981 C -2.292337 -2.206822 -1.496215 H -1.265374 -1.808119 -1.292817 H -2.261535 -2.787897 -2.410726 H -2.555726 -2.855176 -0.677214 C -3.227002 -1.073152 -1.736024 O -2.722548 0.113206 -1.863418 N -4.531147 -1.277125 -1.589099 H -4.856735 -2.257052 -1.641185 C -5.437562 -0.220088 -1.391496 H -5.109108 0.448239 -0.597786 H -5.503126 0.417828 -2.284191 H -6.397750 -0.638188 -1.065987 NMA-30water-NPT-pos-1_05290 FINAL SINGLE POINT ENERGY -248.227452391518 Magnitude (Debye) : 4.53460 C -2.288832 -2.212100 -1.496720 H -1.280989 -1.795108 -1.270763 H -2.236616 -2.783002 -2.431315 H -2.568058 -2.849535 -0.670532 C -3.228885 -1.068787 -1.726756 O -2.722416 0.111743 -1.856989 N -4.526406 -1.278372 -1.598981 H -4.865231 -2.253412 -1.635370 C -5.432318 -0.224844 -1.388634 H -5.100864 0.454472 -0.606627 H -5.512635 0.406760 -2.267672 H -6.392021 -0.633798 -1.058230 NMA-30water-NPT-pos-1_05291 FINAL SINGLE POINT ENERGY -248.229168539154 Magnitude (Debye) : 4.50206 C -2.284699 -2.217072 -1.497798 H -1.304583 -1.784972 -1.251843 H -2.210029 -2.778053 -2.448588 H -2.582650 -2.843954 -0.662758 C -3.229696 -1.062806 -1.716987 O -2.722943 0.109229 -1.850592 N -4.521008 -1.280905 -1.608993 H -4.872388 -2.240380 -1.629256 C -5.428027 -0.228721 -1.385555 H -5.089171 0.460360 -0.612252 H -5.525532 0.394687 -2.254724 H -6.385559 -0.628049 -1.054220 NMA-30water-NPT-pos-1_05292 FINAL SINGLE POINT ENERGY -248.230287957862 Magnitude (Debye) : 4.44640 C -2.280378 -2.221770 -1.499510 H -1.331734 -1.776982 -1.235360 H -2.182573 -2.771708 -2.459340 H -2.598563 -2.838405 -0.656077 C -3.229200 -1.055655 -1.706908 O -2.724098 0.105827 -1.844219 N -4.515224 -1.284417 -1.619039 H -4.878324 -2.221948 -1.623251 C -5.424610 -0.231732 -1.382087 H -5.074219 0.465111 -0.614898 H -5.541774 0.383887 -2.248658 H -6.379359 -0.622121 -1.052817 NMA-30water-NPT-pos-1_05293 FINAL SINGLE POINT ENERGY -248.230466158248 Magnitude (Debye) : 4.37585 C -2.276393 -2.226229 -1.501817 H -1.356622 -1.769635 -1.219961 H -2.155102 -2.763517 -2.462024 H -2.614743 -2.832757 -0.652632 C -3.227250 -1.047868 -1.696703 O -2.725806 0.101778 -1.837867 N -4.509250 -1.288366 -1.629019 H -4.884112 -2.204667 -1.617673 C -5.421878 -0.233820 -1.378183 H -5.056655 0.467711 -0.615522 H -5.560948 0.375586 -2.250830 H -6.374690 -0.617306 -1.052569 NMA-30water-NPT-pos-1_05294 FINAL SINGLE POINT ENERGY -248.230206961238 Magnitude (Debye) : 4.30130 C -2.273211 -2.230402 -1.504566 H -1.373812 -1.761349 -1.204057 H -2.128350 -2.754006 -2.457069 H -2.630220 -2.827094 -0.654004 C -3.223815 -1.040068 -1.686538 O -2.727938 0.097400 -1.831532 N -4.503227 -1.292157 -1.638849 H -4.891084 -2.195279 -1.612652 C -5.419619 -0.234860 -1.373981 H -5.037428 0.467269 -0.615412 H -5.582147 0.369451 -2.259952 H -6.372540 -0.614700 -1.052022 NMA-30water-NPT-pos-1_05295 FINAL SINGLE POINT ENERGY -248.229974925915 Magnitude (Debye) : 4.23225 C -2.271061 -2.234071 -1.507473 H -1.380467 -1.751549 -1.186582 H -2.102767 -2.744560 -2.446825 H -2.644275 -2.821912 -0.660852 C -3.218995 -1.032957 -1.676559 O -2.730320 0.093087 -1.825216 N -4.497322 -1.295397 -1.648453 H -4.899483 -2.197200 -1.608206 C -5.417685 -0.234736 -1.369772 H -5.017593 0.463326 -0.615755 H -5.604011 0.363977 -2.272641 H -6.373045 -0.614914 -1.050024 NMA-30water-NPT-pos-1_05296 FINAL SINGLE POINT ENERGY -248.229316004469 Magnitude (Debye) : 4.17311 C -2.269852 -2.236824 -1.510130 H -1.377508 -1.741401 -1.167621 H -2.078420 -2.737095 -2.435034 H -2.656550 -2.818170 -0.672781 C -3.213002 -1.027274 -1.666893 O -2.732751 0.089279 -1.818925 N -4.491792 -1.298057 -1.657759 H -4.907524 -2.208508 -1.604451 C -5.416031 -0.233431 -1.365901 H -4.998107 0.456051 -0.617287 H -5.624984 0.357386 -2.284790 H -6.375233 -0.617934 -1.045893 NMA-30water-NPT-pos-1_05297 FINAL SINGLE POINT ENERGY -248.228016882231 Magnitude (Debye) : 4.12385 C -2.269243 -2.238153 -1.512110 H -1.368692 -1.733436 -1.148336 H -2.055091 -2.733424 -2.425694 H -2.667091 -2.817207 -0.688443 C -3.206137 -1.023720 -1.657659 O -2.735031 0.086410 -1.812674 N -4.486953 -1.300377 -1.666687 H -4.912038 -2.223586 -1.601714 C -5.414724 -0.231082 -1.362680 H -4.979687 0.446280 -0.620130 H -5.643655 0.348420 -2.292877 H -6.377259 -0.623204 -1.039393 NMA-30water-NPT-pos-1_05298 FINAL SINGLE POINT ENERGY -248.227045783829 Magnitude (Debye) : 4.08355 C -2.268806 -2.237645 -1.513126 H -1.358577 -1.730428 -1.130317 H -2.032625 -2.734426 -2.421447 H -2.676263 -2.820510 -0.705918 C -3.198747 -1.022852 -1.648976 O -2.737000 0.084838 -1.806482 N -4.483080 -1.302639 -1.675169 H -4.910063 -2.236510 -1.600405 C -5.413887 -0.227976 -1.360336 H -4.962742 0.435379 -0.623825 H -5.659026 0.336752 -2.294782 H -6.377028 -0.629880 -1.030573 NMA-30water-NPT-pos-1_05299 FINAL SINGLE POINT ENERGY -248.227420771247 Magnitude (Debye) : 4.05304 C -2.268137 -2.235148 -1.513140 H -1.350863 -1.734409 -1.114898 H -2.011362 -2.739459 -2.422420 H -2.684517 -2.829306 -0.723349 C -3.191176 -1.024974 -1.640980 O -2.738567 0.084776 -1.800366 N -4.480322 -1.305011 -1.683154 H -4.900012 -2.243431 -1.600803 C -5.413636 -0.224504 -1.358978 H -4.947415 0.424965 -0.627561 H -5.670682 0.323086 -2.290155 H -6.372850 -0.637118 -1.019565 NMA-30water-NPT-pos-1_05300 FINAL SINGLE POINT ENERGY -248.229034261791 Magnitude (Debye) : 4.03528 C -2.266930 -2.230834 -1.512313 H -1.347589 -1.746182 -1.102737 H -1.992271 -2.746481 -2.426406 H -2.692058 -2.844057 -0.739643 C -3.183726 -1.030059 -1.633819 O -2.739715 0.086245 -1.794327 N -4.478664 -1.307479 -1.690618 H -4.882099 -2.243531 -1.602910 C -5.413996 -0.221101 -1.358567 H -4.933707 0.416531 -0.630541 H -5.678852 0.309075 -2.280477 H -6.363891 -0.644301 -1.006441 NMA-30water-NPT-pos-1_05301 FINAL SINGLE POINT ENERGY -248.230728807937 Magnitude (Debye) : 4.03451 C -2.265026 -2.225162 -1.510872 H -1.348871 -1.765212 -1.093626 H -1.976674 -2.752806 -2.430218 H -2.698589 -2.864087 -0.754881 C -3.176634 -1.037734 -1.627645 O -2.740484 0.089073 -1.788341 N -4.477917 -1.309831 -1.697557 H -4.858274 -2.239152 -1.606381 C -5.414848 -0.218186 -1.358902 H -4.921667 0.411091 -0.632363 H -5.684381 0.297079 -2.268808 H -6.350336 -0.651157 -0.991146 NMA-30water-NPT-pos-1_05302 FINAL SINGLE POINT ENERGY -248.231373525439 Magnitude (Debye) : 4.05465 C -2.262442 -2.218790 -1.509007 H -1.352925 -1.789752 -1.086454 H -1.965785 -2.755961 -2.431157 H -2.703351 -2.887602 -0.770138 C -3.170081 -1.047338 -1.622601 O -2.740956 0.092933 -1.782361 N -4.477751 -1.311697 -1.703984 H -4.831770 -2.235214 -1.610567 C -5.415922 -0.216103 -1.359662 H -4.911518 0.408997 -0.633241 H -5.688536 0.289660 -2.259021 H -6.333301 -0.657761 -0.973519 NMA-30water-NPT-pos-1_05303 FINAL SINGLE POINT ENERGY -248.231001927149 Magnitude (Debye) : 4.09698 C -2.259351 -2.212452 -1.506837 H -1.356430 -1.817188 -1.079353 H -1.960343 -2.754268 -2.427906 H -2.705432 -2.912150 -0.786857 C -3.164209 -1.058024 -1.618801 O -2.741228 0.097412 -1.776327 N -4.477779 -1.312675 -1.709920 H -4.806100 -2.237329 -1.614708 C -5.416861 -0.215071 -1.360514 H -4.903649 0.409996 -0.633950 H -5.692605 0.288755 -2.254385 H -6.314526 -0.664423 -0.953394 NMA-30water-NPT-pos-1_05304 FINAL SINGLE POINT ENERGY -248.230333963658 Magnitude (Debye) : 4.15747 C -2.255999 -2.206828 -1.504412 H -1.355520 -1.844673 -1.070181 H -1.960404 -2.747099 -2.420853 H -2.704161 -2.935285 -0.806148 C -3.159140 -1.068881 -1.616320 O -2.741394 0.102076 -1.770177 N -4.477671 -1.312558 -1.715374 H -4.783714 -2.248555 -1.618293 C -5.417333 -0.215150 -1.361258 H -4.898460 0.413480 -0.635553 H -5.697389 0.294796 -2.255971 H -6.295876 -0.671467 -0.930787 NMA-30water-NPT-pos-1_05305 FINAL SINGLE POINT ENERGY -248.229454018532 Magnitude (Debye) : 4.22638 C -2.252561 -2.202410 -1.501692 H -1.347490 -1.869957 -1.057369 H -1.965274 -2.734908 -2.412031 H -2.699400 -2.955177 -0.828317 C -3.154974 -1.079034 -1.615181 O -2.741538 0.106525 -1.763857 N -4.477233 -1.311506 -1.720330 H -4.765258 -2.266973 -1.621340 C -5.417122 -0.216246 -1.361891 H -4.896163 0.418765 -0.639040 H -5.702950 0.306335 -2.262008 H -6.278805 -0.678980 -0.906098 NMA-30water-NPT-pos-1_05306 FINAL SINGLE POINT ENERGY -248.227891495225 Magnitude (Debye) : 4.29147 C -2.249016 -2.199433 -1.498526 H -1.332407 -1.891970 -1.040778 H -1.973583 -2.719034 -2.404754 H -2.691672 -2.971024 -0.852698 C -3.151790 -1.087710 -1.615357 O -2.741735 0.110416 -1.757329 N -4.476387 -1.309972 -1.724754 H -4.750136 -2.286685 -1.624320 C -5.416184 -0.218186 -1.362554 H -4.896632 0.425298 -0.645043 H -5.708803 0.320536 -2.268787 H -6.263974 -0.686643 -0.880255 NMA-30water-NPT-pos-1_05307 FINAL SINGLE POINT ENERGY -248.225847971117 Magnitude (Debye) : 4.34189 C -2.245132 -2.197881 -1.494694 H -1.313295 -1.910732 -1.021884 H -1.983544 -2.701233 -2.402819 H -2.682141 -2.983221 -0.877746 C -3.149629 -1.094288 -1.616776 O -2.742052 0.113478 -1.750576 N -4.475120 -1.308472 -1.728630 H -4.737598 -2.301143 -1.627812 C -5.414625 -0.220797 -1.363415 H -4.899364 0.432757 -0.653692 H -5.714374 0.334144 -2.272364 H -6.251212 -0.693757 -0.854681 NMA-30water-NPT-pos-1_05308 FINAL SINGLE POINT ENERGY -248.224411542032 Magnitude (Debye) : 4.36986 C -2.240573 -2.197597 -1.490044 H -1.294703 -1.926768 -1.003117 H -1.993423 -2.682936 -2.409209 H -2.672437 -2.993228 -0.901354 C -3.148483 -1.098315 -1.619323 O -2.742552 0.115509 -1.743603 N -4.473450 -1.307386 -1.731966 H -4.727394 -2.305869 -1.632215 C -5.412646 -0.223959 -1.364575 H -4.903534 0.441038 -0.664629 H -5.719363 0.344361 -2.269941 H -6.239825 -0.699450 -0.831057 NMA-30water-NPT-pos-1_05309 FINAL SINGLE POINT ENERGY -248.224543817865 Magnitude (Debye) : 4.37100 C -2.235043 -2.198393 -1.484633 H -1.280845 -1.940558 -0.986893 H -2.002004 -2.664558 -2.424678 H -2.664308 -3.003060 -0.921410 C -3.148277 -1.099527 -1.622851 O -2.743286 0.116379 -1.736437 N -4.471403 -1.306875 -1.734806 H -4.719905 -2.299693 -1.637615 C -5.410463 -0.227609 -1.366030 H -4.908118 0.450155 -0.677141 H -5.723925 0.349368 -2.260561 H -6.229019 -0.702972 -0.810968 NMA-30water-NPT-pos-1_05310 FINAL SINGLE POINT ENERGY -248.226068161886 Magnitude (Debye) : 4.34492 C -2.228407 -2.200132 -1.478767 H -1.274336 -1.952261 -0.974893 H -2.008761 -2.645379 -2.447138 H -2.659134 -3.014435 -0.936454 C -3.148860 -1.097866 -1.627172 O -2.744278 0.116038 -1.729115 N -4.468999 -1.306845 -1.737218 H -4.716079 -2.285005 -1.643764 C -5.408228 -0.231730 -1.367667 H -4.912070 0.460084 -0.690375 H -5.728704 0.348569 -2.245268 H -6.218274 -0.703952 -0.795544 NMA-30water-NPT-pos-1_05311 FINAL SINGLE POINT ENERGY -248.227940146559 Magnitude (Debye) : 4.29604 C -2.220769 -2.202756 -1.472925 H -1.275610 -1.961662 -0.967670 H -2.013637 -2.624135 -2.472369 H -2.657485 -3.027897 -0.946206 C -3.150017 -1.093491 -1.632066 O -2.745516 0.114531 -1.721681 N -4.466232 -1.306973 -1.739285 H -4.717254 -2.267296 -1.650149 C -5.405978 -0.236320 -1.369275 H -4.914504 0.470591 -0.703573 H -5.734787 0.342618 -2.226922 H -6.207553 -0.702538 -0.785207 NMA-30water-NPT-pos-1_05312 FINAL SINGLE POINT ENERGY -248.229399796869 Magnitude (Debye) : 4.23327 C -2.212509 -2.206259 -1.467627 H -1.282831 -1.968187 -0.964517 H -2.016683 -2.599833 -2.495536 H -2.658959 -3.042458 -0.951628 C -3.151501 -1.086791 -1.637286 O -2.746950 0.112011 -1.714179 N -4.463086 -1.306819 -1.741088 H -4.724766 -2.253470 -1.656173 C -5.403622 -0.241367 -1.370580 H -4.914853 0.481142 -0.716247 H -5.743556 0.333166 -2.209618 H -6.197361 -0.699417 -0.779561 NMA-30water-NPT-pos-1_05313 FINAL SINGLE POINT ENERGY -248.230488883318 Magnitude (Debye) : 4.16692 C -2.204235 -2.210638 -1.463350 H -1.292246 -1.970997 -0.963587 H -2.017817 -2.572272 -2.512581 H -2.662412 -3.056022 -0.954475 C -3.153067 -1.078370 -1.642570 O -2.748492 0.108746 -1.706652 N -4.459586 -1.306063 -1.742692 H -4.739146 -2.248524 -1.661474 C -5.400993 -0.246805 -1.371325 H -4.912936 0.490935 -0.728248 H -5.756337 0.322214 -2.197559 H -6.188637 -0.695705 -0.777472 NMA-30water-NPT-pos-1_05314 FINAL SINGLE POINT ENERGY -248.231360385754 Magnitude (Debye) : 4.10450 C -2.196649 -2.215833 -1.460464 H -1.299264 -1.969186 -0.962415 H -2.016733 -2.542172 -2.521093 H -2.666423 -3.066300 -0.956633 C -3.154518 -1.069015 -1.647662 O -2.750024 0.105112 -1.699136 N -4.455868 -1.304731 -1.744129 H -4.759235 -2.252401 -1.666165 C -5.397934 -0.252475 -1.371382 H -4.908941 0.499065 -0.739723 H -5.773826 0.311119 -2.193521 H -6.182485 -0.692705 -0.777339 NMA-30water-NPT-pos-1_05315 FINAL SINGLE POINT ENERGY -248.231783323016 Magnitude (Debye) : 4.04947 C -2.190344 -2.221659 -1.459158 H -1.300352 -1.962197 -0.958928 H -2.012907 -2.511059 -2.520730 H -2.669762 -3.071674 -0.959567 C -3.155720 -1.059624 -1.652328 O -2.751405 0.101564 -1.691662 N -4.452195 -1.303192 -1.745411 H -4.782122 -2.260228 -1.670766 C -5.394403 -0.258108 -1.370820 H -4.903317 0.504753 -0.750984 H -5.795546 0.299807 -2.197679 H -6.179725 -0.691574 -0.777550 NMA-30water-NPT-pos-1_05316 FINAL SINGLE POINT ENERGY -248.231467996780 Magnitude (Debye) : 4.00327 C -2.185611 -2.227767 -1.459372 H -1.294934 -1.950314 -0.952517 H -2.005633 -2.481039 -2.513332 H -2.671719 -3.071744 -0.964014 C -3.156609 -1.051115 -1.656372 O -2.752487 0.098587 -1.684254 N -4.448899 -1.301924 -1.746546 H -4.804134 -2.265668 -1.675885 C -5.390540 -0.263386 -1.369883 H -4.896643 0.507568 -0.762330 H -5.819793 0.286867 -2.207676 H -6.180427 -0.692991 -0.776964 NMA-30water-NPT-pos-1_05317 FINAL SINGLE POINT ENERGY -248.230385947339 Magnitude (Debye) : 3.96728 C -2.182402 -2.233649 -1.460794 H -1.285763 -1.934858 -0.944323 H -1.994075 -2.454474 -2.502683 H -2.672265 -3.067488 -0.969889 C -3.157180 -1.044312 -1.659653 O -2.753138 0.096625 -1.676931 N -4.446296 -1.301302 -1.747559 H -4.822052 -2.264095 -1.681977 C -5.386667 -0.268044 -1.368883 H -4.889492 0.507568 -0.773904 H -5.844149 0.270420 -2.219847 H -6.183661 -0.696987 -0.775185 NMA-30water-NPT-pos-1_05318 FINAL SINGLE POINT ENERGY -248.229029522740 Magnitude (Debye) : 3.94331 C -2.180436 -2.238708 -1.462984 H -1.277412 -1.917850 -0.936471 H -1.977406 -2.433577 -2.493606 H -2.672026 -3.061068 -0.976414 C -3.157461 -1.039844 -1.662091 O -2.753264 0.096010 -1.669709 N -4.444613 -1.301493 -1.748488 H -4.833918 -2.254067 -1.689250 C -5.383212 -0.271946 -1.368097 H -4.882317 0.505335 -0.785609 H -5.866197 0.249065 -2.230640 H -6.187638 -0.703012 -0.772478 NMA-30water-NPT-pos-1_05319 FINAL SINGLE POINT ENERGY -248.228287516644 Magnitude (Debye) : 3.93381 C -2.179372 -2.242377 -1.465571 H -1.274215 -1.901370 -0.930967 H -1.955080 -2.419955 -2.490222 H -2.672017 -3.055263 -0.982447 C -3.157474 -1.038066 -1.663656 O -2.752823 0.096908 -1.662593 N -4.443930 -1.302427 -1.749375 H -4.839397 -2.237644 -1.697682 C -5.380599 -0.275098 -1.367715 H -4.875407 0.501877 -0.797126 H -5.884076 0.222397 -2.237564 H -6.190220 -0.710211 -0.769397 NMA-30water-NPT-pos-1_05320 FINAL SINGLE POINT ENERGY -248.228590696701 Magnitude (Debye) : 3.94256 C -2.178915 -2.244242 -1.468423 H -1.278889 -1.887034 -0.928935 H -1.927248 -2.414298 -2.493967 H -2.673156 -3.052571 -0.987022 C -3.157208 -1.039032 -1.664364 O -2.751822 0.099294 -1.655579 N -4.444146 -1.303804 -1.750257 H -4.839827 -2.220057 -1.707075 C -5.379138 -0.277618 -1.367821 H -4.868918 0.498412 -0.808024 H -5.896796 0.191126 -2.239633 H -6.189501 -0.717739 -0.766361 NMA-30water-NPT-pos-1_05321 FINAL SINGLE POINT ENERGY -248.229631794877 Magnitude (Debye) : 3.97436 C -2.178884 -2.244135 -1.471690 H -1.291975 -1.875672 -0.930304 H -1.895053 -2.416357 -2.502825 H -2.675698 -3.054250 -0.989907 C -3.156620 -1.042530 -1.664266 O -2.750318 0.102969 -1.648651 N -4.444998 -1.305183 -1.751148 H -4.837747 -2.208371 -1.717176 C -5.378958 -0.279691 -1.368394 H -4.862977 0.496073 -0.817952 H -5.904396 0.156968 -2.237488 H -6.184282 -0.724998 -0.763354 NMA-30water-NPT-pos-1_05322 FINAL SINGLE POINT ENERGY -248.230864662919 Magnitude (Debye) : 4.03181 C -2.179246 -2.242170 -1.475697 H -1.311806 -1.867216 -0.933768 H -1.860520 -2.425172 -2.512450 H -2.678971 -3.059838 -0.991853 C -3.155653 -1.048142 -1.663437 O -2.748401 0.107606 -1.641786 N -4.446159 -1.306182 -1.752039 H -4.835588 -2.208487 -1.727823 C -5.379977 -0.281515 -1.369308 H -4.857827 0.495625 -0.826821 H -5.907984 0.122388 -2.233298 H -6.174325 -0.731761 -0.759812 NMA-30water-NPT-pos-1_05323 FINAL SINGLE POINT ENERGY -248.231543106247 Magnitude (Debye) : 4.11083 C -2.180114 -2.238702 -1.480793 H -1.334859 -1.860736 -0.936968 H -1.826081 -2.439361 -2.518170 H -2.681600 -3.067460 -0.994337 C -3.154268 -1.055323 -1.661974 O -2.746181 0.112803 -1.634952 N -4.447378 -1.306741 -1.752894 H -4.834035 -2.221523 -1.739005 C -5.381938 -0.283269 -1.370355 H -4.853893 0.497315 -0.834904 H -5.909546 0.090178 -2.230306 H -6.160359 -0.738168 -0.754701 NMA-30water-NPT-pos-1_05324 FINAL SINGLE POINT ENERGY -248.231215295170 Magnitude (Debye) : 4.20023 C -2.181671 -2.234225 -1.487238 H -1.356680 -1.854768 -0.937001 H -1.794021 -2.457367 -2.516542 H -2.682088 -3.074707 -0.998980 C -3.152465 -1.063462 -1.659997 O -2.743779 0.118133 -1.628118 N -4.448538 -1.307182 -1.753673 H -4.831640 -2.242928 -1.750741 C -5.384486 -0.285079 -1.371314 H -4.851743 0.500915 -0.842792 H -5.911389 0.062843 -2.231811 H -6.143855 -0.744603 -0.746759 NMA-30water-NPT-pos-1_05325 FINAL SINGLE POINT ENERGY -248.230456362549 Magnitude (Debye) : 4.28676 C -2.184040 -2.229237 -1.495125 H -1.373479 -1.847981 -0.931405 H -1.766055 -2.477647 -2.506077 H -2.679391 -3.079541 -1.006974 C -3.150308 -1.071920 -1.657641 O -2.741312 0.123176 -1.621254 N -4.449594 -1.308009 -1.754347 H -4.826151 -2.265379 -1.762913 C -5.387305 -0.287005 -1.372058 H -4.851947 0.505918 -0.851238 H -5.915263 0.041920 -2.239714 H -6.126588 -0.751452 -0.734888 NMA-30water-NPT-pos-1_05326 FINAL SINGLE POINT ENERGY -248.229966825878 Magnitude (Debye) : 4.36009 C -2.187142 -2.224124 -1.504304 H -1.383832 -1.839992 -0.919344 H -1.743050 -2.498830 -2.487414 H -2.673262 -3.080904 -1.018732 C -3.147918 -1.080051 -1.655059 O -2.738895 0.127545 -1.614338 N -4.450490 -1.309660 -1.754907 H -4.816008 -2.282355 -1.775250 C -5.390239 -0.289047 -1.372630 H -4.854893 0.511791 -0.860950 H -5.921641 0.027587 -2.253378 H -6.110099 -0.758804 -0.718618 NMA-30water-NPT-pos-1_05327 FINAL SINGLE POINT ENERGY -248.229479848147 Magnitude (Debye) : 4.41387 C -2.190660 -2.219086 -1.514363 H -1.389257 -1.831682 -0.902173 H -1.724867 -2.519857 -2.463167 H -2.664349 -3.078956 -1.033776 C -3.145464 -1.087226 -1.652411 O -2.736634 0.130896 -1.607361 N -4.451131 -1.312360 -1.755355 H -4.801018 -2.290133 -1.787422 C -5.393322 -0.291196 -1.373218 H -4.860657 0.518164 -0.872424 H -5.929715 0.018828 -2.269747 H -6.095265 -0.766232 -0.698431 NMA-30water-NPT-pos-1_05328 FINAL SINGLE POINT ENERGY -248.228273082888 Magnitude (Debye) : 4.44456 C -2.194144 -2.214160 -1.524699 H -1.393126 -1.824741 -0.882865 H -1.710369 -2.540068 -2.437499 H -2.654100 -3.075007 -1.050829 C -3.143131 -1.092857 -1.649852 O -2.734615 0.132943 -1.600328 N -4.451381 -1.316078 -1.755694 H -4.782376 -2.288434 -1.799166 C -5.396719 -0.293477 -1.374055 H -4.868948 0.524907 -0.885853 H -5.938063 0.013994 -2.284652 H -6.082188 -0.772786 -0.675780 NMA-30water-NPT-pos-1_05329 FINAL SINGLE POINT ENERGY -248.226225692034 Magnitude (Debye) : 4.45105 C -2.197148 -2.209294 -1.534670 H -1.398922 -1.820859 -0.864794 H -1.697719 -2.559142 -2.415226 H -2.644458 -3.071122 -1.068120 C -3.141091 -1.096446 -1.647521 O -2.732904 0.133479 -1.593250 N -4.451063 -1.320519 -1.755911 H -4.762431 -2.280448 -1.810398 C -5.400611 -0.295964 -1.375314 H -4.879150 0.532094 -0.901132 H -5.945418 0.011351 -2.294336 H -6.070432 -0.777239 -0.652740 NMA-30water-NPT-pos-1_05330 FINAL SINGLE POINT ENERGY -248.224221348288 Magnitude (Debye) : 4.43559 C -2.199327 -2.204443 -1.543750 H -1.408983 -1.821143 -0.850680 H -1.685089 -2.576776 -2.400441 H -2.637398 -3.069402 -1.083904 C -3.139488 -1.097635 -1.645533 O -2.731529 0.132394 -1.586143 N -4.449982 -1.325166 -1.755972 H -4.744222 -2.272167 -1.821283 C -5.405099 -0.298761 -1.377054 H -4.890442 0.539876 -0.917937 H -5.951161 0.009437 -2.296493 H -6.059425 -0.778458 -0.631467 NMA-30water-NPT-pos-1_05331 FINAL SINGLE POINT ENERGY -248.223553066996 Magnitude (Debye) : 4.40351 C -2.200453 -2.199692 -1.551639 H -1.423959 -1.825885 -0.841992 H -1.671567 -2.592205 -2.395133 H -2.634375 -3.071104 -1.097065 C -3.138419 -1.096254 -1.643975 O -2.730486 0.129693 -1.579011 N -4.447970 -1.329439 -1.755823 H -4.730633 -2.270249 -1.832174 C -5.410150 -0.301963 -1.379221 H -4.901949 0.548317 -0.935843 H -5.955538 0.007229 -2.290725 H -6.048821 -0.775728 -0.613676 NMA-30water-NPT-pos-1_05332 FINAL SINGLE POINT ENERGY -248.224532967672 Magnitude (Debye) : 4.36033 C -2.200425 -2.195307 -1.558305 H -1.442752 -1.834558 -0.838700 H -1.657667 -2.603930 -2.398689 H -2.635944 -3.076014 -1.107525 C -3.137941 -1.092360 -1.642911 O -2.729736 0.125504 -1.571852 N -4.444978 -1.332955 -1.755421 H -4.723226 -2.278341 -1.843325 C -5.415588 -0.305632 -1.381653 H -4.912888 0.557239 -0.954437 H -5.959689 0.004206 -2.278596 H -6.038706 -0.768947 -0.600279 NMA-30water-NPT-pos-1_05333 FINAL SINGLE POINT ENERGY -248.225962691671 Magnitude (Debye) : 4.30895 C -2.199292 -2.191709 -1.563931 H -1.462710 -1.845936 -0.839261 H -1.645032 -2.609983 -2.408601 H -2.641730 -3.082514 -1.116214 C -3.138065 -1.086244 -1.642382 O -2.729208 0.120076 -1.564645 N -4.441126 -1.335724 -1.754759 H -4.721562 -2.294466 -1.854536 C -5.421110 -0.309781 -1.384121 H -4.922655 0.566160 -0.973393 H -5.965516 0.000312 -2.263327 H -6.029646 -0.758664 -0.591223 NMA-30water-NPT-pos-1_05334 FINAL SINGLE POINT ENERGY -248.226761529301 Magnitude (Debye) : 4.25027 C -2.197266 -2.189352 -1.568830 H -1.480142 -1.858354 -0.840912 H -1.635627 -2.608541 -2.421757 H -2.650730 -3.088283 -1.124626 C -3.138770 -1.078412 -1.642414 O -2.728811 0.113767 -1.557365 N -4.436688 -1.338065 -1.753876 H -4.723701 -2.312348 -1.865127 C -5.426350 -0.314369 -1.386391 H -4.930871 0.574363 -0.992492 H -5.975262 -0.004226 -2.248994 H -6.022602 -0.745991 -0.585519 NMA-30water-NPT-pos-1_05335 FINAL SINGLE POINT ENERGY -248.227388887405 Magnitude (Debye) : 4.18582 C -2.194679 -2.188583 -1.573341 H -1.491316 -1.870168 -0.840514 H -1.630987 -2.598457 -2.435528 H -2.661725 -3.091202 -1.134279 C -3.140003 -1.069538 -1.643020 O -2.728441 0.107018 -1.549982 N -4.432022 -1.340354 -1.752838 H -4.727334 -2.325150 -1.874275 C -5.430976 -0.319299 -1.388323 H -4.937367 0.581052 -1.011603 H -5.990744 -0.009281 -2.239183 H -6.018712 -0.732376 -0.581521 NMA-30water-NPT-pos-1_05336 FINAL SINGLE POINT ENERGY -248.228885712020 Magnitude (Debye) : 4.11896 C -2.191867 -2.189534 -1.577694 H -1.493855 -1.880357 -0.835936 H -1.631777 -2.579534 -2.448373 H -2.673611 -3.090024 -1.146293 C -3.141684 -1.060389 -1.644204 O -2.727990 0.100321 -1.542469 N -4.427511 -1.342827 -1.751709 H -4.730645 -2.328284 -1.881388 C -5.434796 -0.324427 -1.389951 H -4.942146 0.585555 -1.030655 H -6.012438 -0.015273 -2.235541 H -6.018927 -0.719263 -0.577455 NMA-30water-NPT-pos-1_05337 FINAL SINGLE POINT ENERGY -248.231141982181 Magnitude (Debye) : 4.05478 C -2.189066 -2.192067 -1.581912 H -1.487833 -1.888965 -0.827283 H -1.637634 -2.552545 -2.460075 H -2.685607 -3.084723 -1.161184 C -3.143706 -1.051756 -1.645947 O -2.727351 0.094174 -1.534811 N -4.423509 -1.345512 -1.750531 H -4.732713 -2.320565 -1.886322 C -5.437828 -0.329582 -1.391475 H -4.945334 0.587488 -1.049601 H -6.039022 -0.023331 -2.237187 H -6.023575 -0.707732 -0.572092 NMA-30water-NPT-pos-1_05338 FINAL SINGLE POINT ENERGY -248.232867807506 Magnitude (Debye) : 3.99998 C -2.186375 -2.195793 -1.585793 H -1.475685 -1.896988 -0.816948 H -1.647241 -2.519065 -2.471699 H -2.697351 -3.076523 -1.178829 C -3.145933 -1.044366 -1.648210 O -2.726428 0.089041 -1.526999 N -4.420297 -1.348207 -1.749312 H -4.733668 -2.304416 -1.889475 C -5.440280 -0.334624 -1.393167 H -4.947121 0.586858 -1.068373 H -6.067753 -0.034972 -2.241435 H -6.032034 -0.698273 -0.565263 NMA-30water-NPT-pos-1_05339 FINAL SINGLE POINT ENERGY -248.233104000819 Magnitude (Debye) : 3.96308 C -2.183802 -2.200170 -1.589030 H -1.461023 -1.905826 -0.808428 H -1.658667 -2.481132 -2.485185 H -2.708888 -3.067679 -1.198601 C -3.148200 -1.038817 -1.650913 O -2.725135 0.085305 -1.519028 N -4.418045 -1.350507 -1.748013 H -4.734684 -2.285492 -1.891782 C -5.442457 -0.339478 -1.395238 H -4.947717 0.584077 -1.086860 H -6.095393 -0.051545 -2.245180 H -6.042743 -0.690806 -0.557892 NMA-30water-NPT-pos-1_05340 FINAL SINGLE POINT ENERGY -248.232432260845 Magnitude (Debye) : 3.95347 C -2.181322 -2.204623 -1.591364 H -1.447281 -1.916697 -0.804885 H -1.670003 -2.440776 -2.502461 H -2.720512 -3.060956 -1.219637 C -3.150312 -1.035518 -1.653940 O -2.723414 0.083225 -1.510899 N -4.416800 -1.351908 -1.746567 H -4.737597 -2.271134 -1.894502 C -5.444661 -0.344143 -1.397782 H -4.947336 0.579890 -1.104910 H -6.119103 -0.073809 -2.246051 H -6.053568 -0.684933 -0.551519 NMA-30water-NPT-pos-1_05341 FINAL SINGLE POINT ENERGY -248.232313966732 Magnitude (Debye) : 3.97759 C -2.178902 -2.208679 -1.592734 H -1.436826 -1.930301 -0.808196 H -1.680100 -2.399625 -2.524253 H -2.732424 -3.058858 -1.241220 C -3.152058 -1.034650 -1.657130 O -2.721242 0.082912 -1.502614 N -4.416554 -1.352039 -1.744912 H -4.743847 -2.267058 -1.898694 C -5.447105 -0.348670 -1.400777 H -4.946227 0.575216 -1.122376 H -6.137020 -0.101768 -2.243003 H -6.062353 -0.680222 -0.547613 NMA-30water-NPT-pos-1_05342 FINAL SINGLE POINT ENERGY -248.232978012186 Magnitude (Debye) : 4.03392 C -2.176545 -2.212049 -1.593339 H -1.430543 -1.946705 -0.818553 H -1.688954 -2.358843 -2.549298 H -2.744292 -3.062796 -1.263110 C -3.153219 -1.036159 -1.660286 O -2.718640 0.084310 -1.494187 N -4.417327 -1.350913 -1.743042 H -4.753221 -2.273793 -1.904573 C -5.449872 -0.353127 -1.404113 H -4.944729 0.570938 -1.139180 H -6.148553 -0.134703 -2.236488 H -6.067400 -0.676423 -0.546997 NMA-30water-NPT-pos-1_05343 FINAL SINGLE POINT ENERGY -248.233216955253 Magnitude (Debye) : 4.11233 C -2.174346 -2.214656 -1.593618 H -1.427730 -1.965367 -0.834414 H -1.697458 -2.319383 -2.574622 H -2.754996 -3.072622 -1.285641 C -3.153606 -1.039778 -1.663186 O -2.715675 0.087214 -1.485641 N -4.419186 -1.348946 -1.741021 H -4.763687 -2.286455 -1.911390 C -5.452897 -0.357566 -1.407631 H -4.943338 0.567710 -1.155371 H -6.154473 -0.171317 -2.228376 H -6.067795 -0.673559 -0.549533 NMA-30water-NPT-pos-1_05344 FINAL SINGLE POINT ENERGY -248.232235422211 Magnitude (Debye) : 4.19887 C -2.172538 -2.216598 -1.594154 H -1.426234 -1.985263 -0.852748 H -1.706739 -2.282247 -2.596699 H -2.762779 -3.086795 -1.309509 C -3.153090 -1.045069 -1.665593 O -2.712456 0.091297 -1.477020 N -4.422169 -1.346720 -1.738951 H -4.772580 -2.298081 -1.917962 C -5.455993 -0.362005 -1.411154 H -4.942735 0.565854 -1.171154 H -6.156752 -0.209980 -2.221602 H -6.063534 -0.671918 -0.554057 NMA-30water-NPT-pos-1_05345 FINAL SINGLE POINT ENERGY -248.230601938886 Magnitude (Debye) : 4.28095 C -2.171459 -2.218072 -1.595542 H -1.423043 -2.005159 -0.869743 H -1.717547 -2.248539 -2.612671 H -2.765757 -3.103060 -1.335394 C -3.151634 -1.051476 -1.667274 O -2.709126 0.096149 -1.468389 N -4.426207 -1.344737 -1.736930 H -4.777875 -2.303070 -1.923308 C -5.458916 -0.366412 -1.414546 H -4.943731 0.565381 -1.186862 H -6.158003 -0.249043 -2.219397 H -6.055448 -0.671955 -0.558591 NMA-30water-NPT-pos-1_05346 FINAL SINGLE POINT ENERGY -248.229583138257 Magnitude (Debye) : 4.34989 C -2.171426 -2.219280 -1.598247 H -1.415520 -2.024019 -0.882083 H -1.729928 -2.219340 -2.621145 H -2.762495 -3.119237 -1.363639 C -3.149304 -1.058382 -1.668008 O -2.705845 0.101322 -1.459829 N -4.431084 -1.343296 -1.735027 H -4.778795 -2.298873 -1.927013 C -5.461464 -0.370716 -1.417773 H -4.947142 0.566125 -1.202900 H -6.160486 -0.287151 -2.224106 H -6.044915 -0.674120 -0.560834 NMA-30water-NPT-pos-1_05347 FINAL SINGLE POINT ENERGY -248.229484388211 Magnitude (Debye) : 4.40173 C -2.172583 -2.220356 -1.602453 H -1.402896 -2.041380 -0.888395 H -1.743130 -2.195517 -2.622508 H -2.752406 -3.133818 -1.394103 C -3.146252 -1.065164 -1.667593 O -2.702769 0.106365 -1.451431 N -4.436439 -1.342451 -1.733263 H -4.775914 -2.286430 -1.929344 C -5.463585 -0.374828 -1.420937 H -4.953639 0.567913 -1.219656 H -6.165107 -0.323378 -2.236035 H -6.033383 -0.678623 -0.558900 NMA-30water-NPT-pos-1_05348 FINAL SINGLE POINT ENERGY -248.229268925090 Magnitude (Debye) : 4.43714 C -2.174808 -2.221336 -1.608013 H -1.386983 -2.057381 -0.889816 H -1.755671 -2.177554 -2.618891 H -2.735911 -3.146280 -1.426164 C -3.142691 -1.071237 -1.665853 O -2.700031 0.110863 -1.443286 N -4.441785 -1.342018 -1.731607 H -4.771011 -2.269968 -1.931245 C -5.465412 -0.378688 -1.424239 H -4.963617 0.570684 -1.237428 H -6.171122 -0.357115 -2.253151 H -6.021861 -0.685210 -0.552067 NMA-30water-NPT-pos-1_05349 FINAL SINGLE POINT ENERGY -248.228099242319 Magnitude (Debye) : 4.46045 C -2.177766 -2.222173 -1.614523 H -1.371392 -2.072441 -0.889201 H -1.765556 -2.165445 -2.613767 H -2.714373 -3.157131 -1.458841 C -3.138865 -1.076095 -1.662646 O -2.697728 0.114463 -1.435467 N -4.446557 -1.341634 -1.729982 H -4.766602 -2.255933 -1.934141 C -5.467220 -0.382300 -1.427878 H -4.977142 0.574529 -1.256367 H -6.176758 -0.387888 -2.271873 H -6.010655 -0.693073 -0.541158 NMA-30water-NPT-pos-1_05350 FINAL SINGLE POINT ENERGY -248.226648771695 Magnitude (Debye) : 4.47665 C -2.181028 -2.222778 -1.621499 H -1.359973 -2.086881 -0.889688 H -1.770692 -2.158693 -2.611081 H -2.689825 -3.167666 -1.490977 C -3.135022 -1.079356 -1.657878 O -2.695911 0.116897 -1.428019 N -4.450205 -1.340934 -1.728298 H -4.764965 -2.250351 -1.939409 C -5.469317 -0.385721 -1.431968 H -4.993970 0.579614 -1.276467 H -6.180228 -0.415262 -2.288385 H -5.999489 -0.700969 -0.528276 NMA-30water-NPT-pos-1_05351 FINAL SINGLE POINT ENERGY -248.226195242376 Magnitude (Debye) : 4.48750 C -2.184183 -2.223067 -1.628562 H -1.355515 -2.100736 -0.893579 H -1.769506 -2.156441 -2.613879 H -2.664531 -3.179410 -1.521467 C -3.131400 -1.080786 -1.651517 O -2.694590 0.117993 -1.420953 N -4.452317 -1.339805 -1.726515 H -4.766882 -2.255246 -1.947566 C -5.471951 -0.389036 -1.436505 H -5.013636 0.586047 -1.297590 H -6.180484 -0.438885 -2.299705 H -5.987895 -0.707506 -0.516072 NMA-30water-NPT-pos-1_05352 FINAL SINGLE POINT ENERGY -248.226919747486 Magnitude (Debye) : 4.49001 C -2.186901 -2.223010 -1.635577 H -1.359105 -2.113745 -0.901802 H -1.761568 -2.157677 -2.623001 H -2.640478 -3.193337 -1.549446 C -3.128211 -1.080321 -1.643607 O -2.693739 0.117680 -1.414245 N -4.452679 -1.338489 -1.724676 H -4.771164 -2.267176 -1.957834 C -5.475254 -0.392314 -1.441394 H -5.035556 0.593723 -1.319512 H -6.177590 -0.458590 -2.304301 H -5.975615 -0.711454 -0.506911 NMA-30water-NPT-pos-1_05353 FINAL SINGLE POINT ENERGY -248.228193057657 Magnitude (Debye) : 4.47943 C -2.188971 -2.222682 -1.642701 H -1.369942 -2.125425 -0.913749 H -1.747827 -2.161395 -2.636705 H -2.619030 -3.209196 -1.574376 C -3.125644 -1.078062 -1.634267 O -2.693314 0.115987 -1.407842 N -4.451254 -1.337423 -1.722886 H -4.775468 -2.279579 -1.968613 C -5.479223 -0.395573 -1.446479 H -5.059113 0.602240 -1.341965 H -6.172785 -0.474498 -2.302323 H -5.962840 -0.711974 -0.502260 NMA-30water-NPT-pos-1_05354 FINAL SINGLE POINT ENERGY -248.229472077199 Magnitude (Debye) : 4.45289 C -2.190334 -2.222260 -1.650314 H -1.385470 -2.135182 -0.927344 H -1.730295 -2.166638 -2.651546 H -2.600901 -3.225399 -1.596018 C -3.123848 -1.074258 -1.623694 O -2.693256 0.113032 -1.401675 N -4.448117 -1.336991 -1.721250 H -4.777506 -2.286353 -1.978332 C -5.483718 -0.398772 -1.451586 H -5.083690 0.610917 -1.364654 H -6.168355 -0.487080 -2.295558 H -5.950267 -0.708748 -0.502358 NMA-30water-NPT-pos-1_05355 FINAL SINGLE POINT ENERGY -248.230663246752 Magnitude (Debye) : 4.41086 C -2.191075 -2.221985 -1.658876 H -1.401893 -2.142433 -0.939433 H -1.711385 -2.172474 -2.663835 H -2.586397 -3.239557 -1.614324 C -3.122931 -1.069278 -1.612143 O -2.693499 0.109009 -1.395665 N -4.443421 -1.337376 -1.719837 H -4.775778 -2.284048 -1.986050 C -5.488497 -0.401819 -1.456554 H -5.108655 0.618938 -1.387285 H -6.167241 -0.497159 -2.287024 H -5.939023 -0.701987 -0.506159 NMA-30water-NPT-pos-1_05356 FINAL SINGLE POINT ENERGY -248.232126653803 Magnitude (Debye) : 4.35687 C -2.191354 -2.222074 -1.668770 H -1.415280 -2.146761 -0.946693 H -1.693283 -2.177992 -2.670824 H -2.575697 -3.249344 -1.629346 C -3.122941 -1.063576 -1.599906 O -2.693972 0.104170 -1.389732 N -4.437373 -1.338510 -1.718660 H -4.769832 -2.272579 -1.991691 C -5.493275 -0.404601 -1.461292 H -5.133343 0.625556 -1.409583 H -6.172274 -0.505803 -2.280045 H -5.930460 -0.692348 -0.511574 NMA-30water-NPT-pos-1_05357 FINAL SINGLE POINT ENERGY -248.233917185490 Magnitude (Debye) : 4.29747 C -2.191284 -2.222647 -1.680134 H -1.423137 -2.148065 -0.947038 H -1.677510 -2.182323 -2.671339 H -2.569040 -3.253236 -1.641176 C -3.123848 -1.057664 -1.587298 O -2.694592 0.098817 -1.383792 N -4.430215 -1.340086 -1.717660 H -4.760309 -2.255191 -1.996092 C -5.497811 -0.407026 -1.465833 H -5.157033 0.630284 -1.431321 H -6.185096 -0.514112 -2.276916 H -5.925842 -0.680735 -0.516054 NMA-30water-NPT-pos-1_05358 FINAL SINGLE POINT ENERGY -248.235398594868 Magnitude (Debye) : 4.24256 C -2.190837 -2.223675 -1.692751 H -1.425549 -2.146642 -0.940754 H -1.664672 -2.184685 -2.665981 H -2.566769 -3.250910 -1.649927 C -3.125540 -1.052073 -1.574629 O -2.695253 0.093288 -1.377757 N -4.422203 -1.341605 -1.716715 H -4.748785 -2.237752 -2.000882 C -5.502002 -0.409068 -1.470342 H -5.178970 0.633004 -1.452342 H -6.205287 -0.522977 -2.277822 H -5.925960 -0.668013 -0.517484 NMA-30water-NPT-pos-1_05359 FINAL SINGLE POINT ENERGY -248.235774685908 Magnitude (Debye) : 4.20384 C -2.189868 -2.224978 -1.706058 H -1.424932 -2.143149 -0.930442 H -1.654359 -2.184433 -2.657062 H -2.569302 -3.243306 -1.655744 C -3.127814 -1.047319 -1.562195 O -2.695833 0.087938 -1.371532 N -4.413619 -1.342518 -1.715667 H -4.737175 -2.226822 -2.007975 C -5.505905 -0.410792 -1.475037 H -5.198405 0.633960 -1.472567 H -6.230365 -0.532956 -2.280848 H -5.930783 -0.654757 -0.515069 NMA-30water-NPT-pos-1_05360 FINAL SINGLE POINT ENERGY -248.234994160829 Magnitude (Debye) : 4.19013 C -2.188231 -2.226263 -1.719281 H -1.424631 -2.138468 -0.919814 H -1.645271 -2.181100 -2.648187 H -2.577034 -3.232358 -1.658833 C -3.130392 -1.043873 -1.550269 O -2.696195 0.083120 -1.365011 N -4.404837 -1.342477 -1.714403 H -4.726617 -2.226375 -2.018557 C -5.509700 -0.412335 -1.480073 H -5.214676 0.633645 -1.491988 H -6.256686 -0.544296 -2.283046 H -5.939358 -0.641164 -0.509708 NMA-30water-NPT-pos-1_05361 FINAL SINGLE POINT ENERGY -248.233369426299 Magnitude (Debye) : 4.20257 C -2.185866 -2.227204 -1.731631 H -1.427484 -2.133541 -0.912319 H -1.635706 -2.174451 -2.643337 H -2.590169 -3.220379 -1.659532 C -3.132944 -1.042109 -1.539101 O -2.696211 0.079155 -1.358094 N -4.396370 -1.341518 -1.712927 H -4.716598 -2.235289 -2.032172 C -5.513607 -0.413871 -1.485473 H -5.227288 0.632612 -1.510654 H -6.280626 -0.557050 -2.281722 H -5.950034 -0.627178 -0.503582 NMA-30water-NPT-pos-1_05362 FINAL SINGLE POINT ENERGY -248.231577787699 Magnitude (Debye) : 4.23469 C -2.182820 -2.227526 -1.742500 H -1.435007 -2.129235 -0.910240 H -1.624435 -2.164535 -2.645427 H -2.608469 -3.209240 -1.658386 C -3.135115 -1.042261 -1.528903 O -2.695782 0.076292 -1.350692 N -4.388817 -1.340007 -1.711361 H -4.705354 -2.248238 -2.046878 C -5.517807 -0.415555 -1.491142 H -5.235984 0.631259 -1.528653 H -6.299450 -0.571185 -2.275298 H -5.960902 -0.612707 -0.499239 NMA-30water-NPT-pos-1_05363 FINAL SINGLE POINT ENERGY -248.230349377920 Magnitude (Debye) : 4.27683 C -2.179216 -2.227080 -1.751603 H -1.447125 -2.126240 -0.914286 H -1.611597 -2.151749 -2.654994 H -2.631006 -3.199667 -1.656216 C -3.136565 -1.044377 -1.519850 O -2.694855 0.074675 -1.342737 N -4.382750 -1.338408 -1.709870 H -4.691113 -2.258973 -2.060320 C -5.522380 -0.417485 -1.496913 H -5.240788 0.629677 -1.546107 H -6.311791 -0.586681 -2.263677 H -5.970228 -0.597783 -0.498667 NMA-30water-NPT-pos-1_05364 FINAL SINGLE POINT ENERGY -248.229815339806 Magnitude (Debye) : 4.32028 C -2.175231 -2.225858 -1.759012 H -1.462197 -2.125015 -0.923480 H -1.598924 -2.136841 -2.669970 H -2.656099 -3.191083 -1.654102 C -3.136994 -1.048303 -1.512069 O -2.693431 0.074322 -1.334194 N -4.378603 -1.337092 -1.708590 H -4.673045 -2.263017 -2.070745 C -5.527275 -0.419684 -1.502597 H -5.242006 0.627612 -1.563173 H -6.317826 -0.603608 -2.248270 H -5.976770 -0.582629 -0.502704 NMA-30water-NPT-pos-1_05365 FINAL SINGLE POINT ENERGY -248.229543728451 Magnitude (Debye) : 4.35902 C -2.171111 -2.223959 -1.765072 H -1.477257 -2.125775 -0.935285 H -1.589068 -2.120802 -2.686750 H -2.681540 -3.182090 -1.653263 C -3.136186 -1.053691 -1.505635 O -2.691566 0.075123 -1.325063 N -4.376614 -1.336244 -1.707589 H -4.651579 -2.258850 -2.077510 C -5.532301 -0.422102 -1.508015 H -5.240187 0.624577 -1.580040 H -6.319210 -0.622171 -2.231788 H -5.979934 -0.567637 -0.510786 NMA-30water-NPT-pos-1_05366 FINAL SINGLE POINT ENERGY -248.229054113462 Magnitude (Debye) : 4.39008 C -2.167175 -2.221532 -1.770245 H -1.488590 -2.128542 -0.946158 H -1.584570 -2.104667 -2.701691 H -2.705013 -3.171251 -1.654865 C -3.134026 -1.060045 -1.500576 O -2.689356 0.076861 -1.315379 N -4.376802 -1.335833 -1.706843 H -4.628310 -2.248127 -2.081235 C -5.537151 -0.424644 -1.513037 H -5.236049 0.620051 -1.596944 H -6.318660 -0.642702 -2.217688 H -5.979797 -0.553298 -0.521044 NMA-30water-NPT-pos-1_05367 FINAL SINGLE POINT ENERGY -248.228543882617 Magnitude (Debye) : 4.41347 C -2.163742 -2.218703 -1.774932 H -1.492807 -2.133271 -0.952745 H -1.587063 -2.089321 -2.712215 H -2.724539 -3.157770 -1.659821 C -3.130508 -1.066772 -1.496868 O -2.686912 0.079246 -1.305201 N -4.378960 -1.335633 -1.706231 H -4.605663 -2.235283 -2.083708 C -5.541472 -0.427210 -1.517613 H -5.230379 0.613706 -1.614160 H -6.319018 -0.665499 -2.209210 H -5.976987 -0.540101 -0.530718 NMA-30water-NPT-pos-1_05368 FINAL SINGLE POINT ENERGY -248.228567447268 Magnitude (Debye) : 4.43133 C -2.161020 -2.215533 -1.779306 H -1.488184 -2.140005 -0.953482 H -1.596889 -2.075354 -2.717348 H -2.738810 -3.141864 -1.668665 C -3.125735 -1.073247 -1.494439 O -2.684340 0.081957 -1.294600 N -4.382699 -1.335303 -1.705568 H -4.586293 -2.226146 -2.087357 C -5.544982 -0.429745 -1.521809 H -5.223936 0.605577 -1.631988 H -6.321998 -0.690499 -2.208162 H -5.972413 -0.528428 -0.536943 NMA-30water-NPT-pos-1_05369 FINAL SINGLE POINT ENERGY -248.229268379808 Magnitude (Debye) : 4.44566 C -2.159034 -2.212008 -1.783224 H -1.475453 -2.148913 -0.949566 H -1.613028 -2.062982 -2.717881 H -2.747371 -3.124841 -1.681494 C -3.119903 -1.078870 -1.493175 O -2.681727 0.084681 -1.283651 N -4.387538 -1.334586 -1.704686 H -4.572245 -2.225190 -2.094119 C -5.547581 -0.432284 -1.525789 H -5.217395 0.596116 -1.650726 H -6.327333 -0.716965 -2.214141 H -5.966888 -0.518455 -0.537749 NMA-30water-NPT-pos-1_05370 FINAL SINGLE POINT ENERGY -248.229788283623 Magnitude (Debye) : 4.45573 C -2.157645 -2.208072 -1.786281 H -1.457385 -2.160148 -0.944428 H -1.633288 -2.052021 -2.716220 H -2.750644 -3.108909 -1.698008 C -3.113299 -1.083120 -1.492935 O -2.679140 0.087140 -1.272428 N -4.392990 -1.333511 -1.703533 H -4.564340 -2.232724 -2.104182 C -5.549376 -0.434951 -1.529735 H -5.211324 0.586112 -1.670608 H -6.333016 -0.743452 -2.224767 H -5.960804 -0.510123 -0.532890 NMA-30water-NPT-pos-1_05371 FINAL SINGLE POINT ENERGY -248.229462449081 Magnitude (Debye) : 4.45826 C -2.156645 -2.203673 -1.787988 H -1.437542 -2.173656 -0.942156 H -1.654785 -2.041944 -2.715803 H -2.749724 -3.096701 -1.717606 C -3.106285 -1.085588 -1.493558 O -2.676628 0.089114 -1.261002 N -4.398603 -1.332412 -1.702195 H -4.562278 -2.244643 -2.115778 C -5.550608 -0.437910 -1.533760 H -5.206224 0.576474 -1.691754 H -6.336426 -0.768160 -2.236742 H -5.954051 -0.503169 -0.523991 NMA-30water-NPT-pos-1_05372 FINAL SINGLE POINT ENERGY -248.228926380964 Magnitude (Debye) : 4.45008 C -2.155826 -2.198813 -1.787968 H -1.419081 -2.189094 -0.946050 H -1.674761 -2.032084 -2.719906 H -2.745929 -3.090503 -1.739538 C -3.099271 -1.085996 -1.494877 O -2.674226 0.090448 -1.249444 N -4.403959 -1.331748 -1.700832 H -4.565203 -2.255046 -2.126256 C -5.551544 -0.441299 -1.537868 H -5.202570 0.567951 -1.714113 H -6.335480 -0.789416 -2.246993 H -5.946217 -0.497218 -0.513908 NMA-30water-NPT-pos-1_05373 FINAL SINGLE POINT ENERGY -248.229392407317 Magnitude (Debye) : 4.43015 C -2.155021 -2.193585 -1.786134 H -1.404031 -2.205861 -0.957822 H -1.691492 -2.021941 -2.730091 H -2.740224 -3.091373 -1.763026 C -3.092689 -1.084201 -1.496723 O -2.671958 0.091050 -1.237820 N -4.408677 -1.331898 -1.699586 H -4.572173 -2.259112 -2.133366 C -5.552379 -0.445170 -1.541987 H -5.200861 0.560891 -1.737440 H -6.329317 -0.806079 -2.253428 H -5.936923 -0.491873 -0.505710 NMA-30water-NPT-pos-1_05374 FINAL SINGLE POINT ENERGY -248.231128610174 Magnitude (Debye) : 4.39963 C -2.154139 -2.188184 -1.782779 H -1.392965 -2.223213 -0.977340 H -1.704743 -2.011410 -2.745255 H -2.732819 -3.098580 -1.787301 C -3.086948 -1.080200 -1.498938 O -2.669841 0.090895 -1.226200 N -4.412425 -1.333046 -1.698535 H -4.582363 -2.254653 -2.135991 C -5.553193 -0.449463 -1.546011 H -5.201609 0.555153 -1.761301 H -6.318548 -0.817772 -2.255296 H -5.926092 -0.486776 -0.501769 NMA-30water-NPT-pos-1_05375 FINAL SINGLE POINT ENERGY -248.233091641247 Magnitude (Debye) : 4.36117 C -2.153197 -2.182881 -1.778531 H -1.384902 -2.240380 -1.002682 H -1.715436 -2.000753 -2.762077 H -2.723245 -3.109737 -1.811537 C -3.082406 -1.074123 -1.501379 O -2.667888 0.090011 -1.214648 N -4.414933 -1.335150 -1.697672 H -4.595127 -2.242558 -2.134390 C -5.553924 -0.454015 -1.549835 H -5.205257 0.550220 -1.785121 H -6.305190 -0.824975 -2.253246 H -5.914070 -0.481642 -0.503203 NMA-30water-NPT-pos-1_05376 FINAL SINGLE POINT ENERGY -248.234081591635 Magnitude (Debye) : 4.31905 C -2.152336 -2.177949 -1.774191 H -1.377473 -2.256694 -1.030494 H -1.724866 -1.990360 -2.776482 H -2.710820 -3.121597 -1.834795 C -3.079324 -1.066232 -1.503920 O -2.666100 0.088485 -1.203219 N -4.415986 -1.337939 -1.696902 H -4.610033 -2.226586 -2.130149 C -5.554379 -0.458587 -1.553374 H -5.212055 0.545451 -1.808267 H -6.292351 -0.828963 -2.249125 H -5.901620 -0.476264 -0.509663 NMA-30water-NPT-pos-1_05377 FINAL SINGLE POINT ENERGY -248.233891596555 Magnitude (Debye) : 4.27963 C -2.151767 -2.173599 -1.770537 H -1.367587 -2.271632 -1.056832 H -1.734039 -1.980513 -2.785109 H -2.695196 -3.131077 -1.856056 C -3.077852 -1.056903 -1.506455 O -2.664461 0.086449 -1.191947 N -4.415421 -1.340983 -1.696066 H -4.626835 -2.212368 -2.125750 C -5.554283 -0.462924 -1.556592 H -5.221943 0.540371 -1.830154 H -6.283536 -0.831515 -2.245397 H -5.889815 -0.470494 -0.519408 NMA-30water-NPT-pos-1_05378 FINAL SINGLE POINT ENERGY -248.233608748179 Magnitude (Debye) : 4.25045 C -2.151666 -2.169926 -1.768135 H -1.352750 -2.284722 -1.078478 H -1.743331 -1.971247 -2.786203 H -2.676711 -3.136080 -1.874336 C -3.078017 -1.046610 -1.508895 O -2.662945 0.084083 -1.180845 N -4.413159 -1.343843 -1.695013 H -4.645188 -2.205197 -2.123543 C -5.553374 -0.466818 -1.559539 H -5.234510 0.534884 -1.850346 H -6.281565 -0.834351 -2.244141 H -5.879873 -0.464240 -0.529723 NMA-30water-NPT-pos-1_05379 FINAL SINGLE POINT ENERGY -248.233776604217 Magnitude (Debye) : 4.23740 C -2.152046 -2.166918 -1.767202 H -1.332548 -2.295337 -1.094157 H -1.752409 -1.962311 -2.779954 H -2.656479 -3.135972 -1.888834 C -3.079744 -1.035899 -1.511174 O -2.661519 0.081598 -1.169906 N -4.409255 -1.346281 -1.693701 H -4.664053 -2.207209 -2.124367 C -5.551538 -0.470177 -1.562383 H -5.249035 0.529335 -1.868626 H -6.287433 -0.838506 -2.245967 H -5.872896 -0.457455 -0.537719 NMA-30water-NPT-pos-1_05380 FINAL SINGLE POINT ENERGY -248.233497462455 Magnitude (Debye) : 4.24212 C -2.152714 -2.164468 -1.767590 H -1.309168 -2.302556 -1.104760 H -1.760289 -1.953171 -2.768460 H -2.636295 -3.131707 -1.899044 C -3.082874 -1.025350 -1.513242 O -2.660152 0.079228 -1.159111 N -4.403938 -1.348349 -1.692239 H -4.681297 -2.216209 -2.126956 C -5.548873 -0.473042 -1.565358 H -5.264603 0.524406 -1.884994 H -6.299847 -0.844021 -2.249589 H -5.869553 -0.450150 -0.541401 NMA-30water-NPT-pos-1_05381 FINAL SINGLE POINT ENERGY -248.231924408896 Magnitude (Debye) : 4.26230 C -2.153346 -2.162390 -1.768892 H -1.286481 -2.305307 -1.112402 H -1.765539 -1.943088 -2.755304 H -2.618363 -3.125582 -1.904818 C -3.087181 -1.015518 -1.515061 O -2.658819 0.077202 -1.148437 N -4.397580 -1.350275 -1.690833 H -4.694089 -2.227374 -2.128797 C -5.545664 -0.475542 -1.568656 H -5.280252 0.520858 -1.899602 H -6.315811 -0.850198 -2.252433 H -5.869814 -0.442429 -0.540537 NMA-30water-NPT-pos-1_05382 FINAL SINGLE POINT ENERGY -248.229724744459 Magnitude (Debye) : 4.29371 C -2.153621 -2.160452 -1.770628 H -1.268493 -2.302679 -1.119179 H -1.766673 -1.931312 -2.744623 H -2.604845 -3.120537 -1.906332 C -3.092388 -1.006889 -1.516594 O -2.657512 0.075715 -1.137869 N -4.390624 -1.352279 -1.689679 H -4.699804 -2.236027 -2.127542 C -5.542289 -0.477822 -1.572337 H -5.295112 0.519205 -1.912630 H -6.331810 -0.856137 -2.251781 H -5.872907 -0.434502 -0.536759 NMA-30water-NPT-pos-1_05383 FINAL SINGLE POINT ENERGY -248.228278725935 Magnitude (Debye) : 4.33197 C -2.153320 -2.158426 -1.772434 H -1.258111 -2.294177 -1.126355 H -1.762739 -1.917427 -2.739663 H -2.597288 -3.119017 -1.903970 C -3.098172 -0.999822 -1.517799 O -2.656250 0.074904 -1.127414 N -4.383520 -1.354452 -1.688911 H -4.696785 -2.239474 -2.121920 C -5.539123 -0.479980 -1.576323 H -5.308494 0.519457 -1.924189 H -6.344865 -0.861200 -2.245728 H -5.877549 -0.426666 -0.532814 NMA-30water-NPT-pos-1_05384 FINAL SINGLE POINT ENERGY -248.228246401970 Magnitude (Debye) : 4.37384 C -2.152365 -2.156146 -1.774208 H -1.256531 -2.279828 -1.134048 H -1.753878 -1.901714 -2.741427 H -2.596097 -3.121821 -1.898176 C -3.104162 -0.994523 -1.518614 O -2.655080 0.074825 -1.117104 N -4.376668 -1.356715 -1.688571 H -4.684715 -2.237685 -2.112050 C -5.536452 -0.482036 -1.580449 H -5.319909 0.521040 -1.934268 H -6.353158 -0.865259 -2.233646 H -5.882292 -0.419250 -0.531460 NMA-30water-NPT-pos-1_05385 FINAL SINGLE POINT ENERGY -248.228880267673 Magnitude (Debye) : 4.41836 C -2.150833 -2.153532 -1.776137 H -1.263050 -2.260164 -1.141222 H -1.741443 -1.885280 -2.748321 H -2.600380 -3.127629 -1.889369 C -3.109933 -0.991034 -1.518956 O -2.654070 0.075456 -1.106994 N -4.370385 -1.358815 -1.688605 H -4.664664 -2.233313 -2.099377 C -5.534413 -0.483943 -1.584519 H -5.329019 0.522953 -1.942786 H -6.356288 -0.868763 -2.216291 H -5.885841 -0.412537 -0.534549 NMA-30water-NPT-pos-1_05386 FINAL SINGLE POINT ENERGY -248.229109543566 Magnitude (Debye) : 4.46684 C -2.148935 -2.150563 -1.778595 H -1.275223 -2.236101 -1.145855 H -1.727562 -1.869798 -2.757098 H -2.608266 -3.133599 -1.877971 C -3.115020 -0.989240 -1.518720 O -2.653304 0.076699 -1.097158 N -4.364885 -1.360372 -1.688887 H -4.638818 -2.231067 -2.086302 C -5.532969 -0.485609 -1.588347 H -5.335577 0.524083 -1.949694 H -6.355298 -0.872705 -2.195653 H -5.887261 -0.406696 -0.542523 NMA-30water-NPT-pos-1_05387 FINAL SINGLE POINT ENERGY -248.228884256665 Magnitude (Debye) : 4.52030 C -2.146978 -2.147230 -1.781984 H -1.289487 -2.208755 -1.145391 H -1.714442 -1.857034 -2.764314 H -2.617505 -3.136561 -1.864482 C -3.118944 -0.988909 -1.517793 O -2.652866 0.078408 -1.087680 N -4.360313 -1.361002 -1.689273 H -4.609766 -2.235974 -2.075307 C -5.531924 -0.486943 -1.591786 H -5.339401 0.523551 -1.955101 H -6.352416 -0.878459 -2.174595 H -5.886102 -0.401737 -0.554271 NMA-30water-NPT-pos-1_05388 FINAL SINGLE POINT ENERGY -248.228967783830 Magnitude (Debye) : 4.57526 C -2.145256 -2.143512 -1.786576 H -1.302404 -2.179221 -1.137592 H -1.703778 -1.848426 -2.767471 H -2.626040 -3.134136 -1.849512 C -3.121276 -0.989732 -1.516070 O -2.652840 0.080409 -1.078640 N -4.356796 -1.360519 -1.689692 H -4.579527 -2.250520 -2.067688 C -5.531001 -0.487893 -1.594766 H -5.340383 0.520953 -1.959361 H -6.350377 -0.887437 -2.156190 H -5.882428 -0.397506 -0.567321 NMA-30water-NPT-pos-1_05389 FINAL SINGLE POINT ENERGY -248.229710769897 Magnitude (Debye) : 4.62233 C -2.143924 -2.139354 -1.792376 H -1.312189 -2.148457 -1.121671 H -1.696418 -1.844816 -2.765613 H -2.632401 -3.125397 -1.833761 C -3.121693 -0.991374 -1.513478 O -2.653295 0.082534 -1.070117 N -4.354455 -1.359082 -1.690203 H -4.549077 -2.272588 -2.062771 C -5.529953 -0.488494 -1.597318 H -5.338515 0.516459 -1.963090 H -6.351296 -0.900539 -2.142813 H -5.876725 -0.393729 -0.578412 NMA-30water-NPT-pos-1_05390 FINAL SINGLE POINT ENERGY -248.230492908350 Magnitude (Debye) : 4.65026 C -2.142919 -2.134658 -1.799063 H -1.319519 -2.117348 -1.099034 H -1.692219 -1.846339 -2.759506 H -2.635901 -3.111079 -1.817941 C -3.120037 -0.993509 -1.509987 O -2.654281 0.084635 -1.062171 N -4.353349 -1.357121 -1.690955 H -4.518872 -2.296409 -2.058512 C -5.528678 -0.488890 -1.599568 H -5.333929 0.510731 -1.967095 H -6.355580 -0.917599 -2.135369 H -5.869663 -0.390102 -0.584469 NMA-30water-NPT-pos-1_05391 FINAL SINGLE POINT ENERGY -248.230755798467 Magnitude (Debye) : 4.65136 C -2.142022 -2.129289 -1.806033 H -1.326877 -2.086873 -1.072966 H -1.690062 -1.852417 -2.751549 H -2.636683 -3.093443 -1.802681 C -3.116343 -0.995845 -1.505619 O -2.655825 0.086596 -1.054850 N -4.353400 -1.355121 -1.692088 H -4.489634 -2.315564 -2.052815 C -5.527273 -0.489315 -1.601668 H -5.326930 0.504671 -1.972216 H -6.361672 -0.937230 -2.133139 H -5.861758 -0.386411 -0.583763 NMA-30water-NPT-pos-1_05392 FINAL SINGLE POINT ENERGY -248.230515515140 Magnitude (Debye) : 4.62386 C -2.140977 -2.123096 -1.812538 H -1.337041 -2.058154 -1.047495 H -1.688091 -1.861914 -2.745291 H -2.635556 -3.075757 -1.788446 C -3.110847 -0.998137 -1.500451 O -2.657939 0.088337 -1.048186 N -4.354385 -1.353444 -1.693676 H -4.462653 -2.325501 -2.044475 C -5.525987 -0.490024 -1.603694 H -5.318027 0.499075 -1.979121 H -6.366847 -0.957218 -2.134348 H -5.853140 -0.382614 -0.576679 NMA-30water-NPT-pos-1_05393 FINAL SINGLE POINT ENERGY -248.230524774663 Magnitude (Debye) : 4.57159 C -2.139598 -2.115966 -1.817882 H -1.351782 -2.032350 -1.026198 H -1.684272 -1.873504 -2.744338 H -2.633601 -3.061380 -1.775521 C -3.103949 -1.000179 -1.494607 O -2.660616 0.089812 -1.042197 N -4.355969 -1.352243 -1.695700 H -4.439625 -2.324716 -2.033479 C -5.525109 -0.491213 -1.605616 H -5.307952 0.494293 -1.988119 H -6.368433 -0.975214 -2.136976 H -5.843577 -0.378824 -0.565581 NMA-30water-NPT-pos-1_05394 FINAL SINGLE POINT ENERGY -248.231161474614 Magnitude (Debye) : 4.50259 C -2.137784 -2.107879 -1.821603 H -1.371256 -2.010481 -1.011410 H -1.677255 -1.886150 -2.750739 H -2.631588 -3.052597 -1.764084 C -3.096155 -1.001807 -1.488249 O -2.663837 0.091004 -1.036883 N -4.357750 -1.351436 -1.698057 H -4.422323 -2.315057 -2.020957 C -5.524845 -0.492963 -1.607310 H -5.297612 0.490065 -1.999073 H -6.364729 -0.989351 -2.139404 H -5.832715 -0.375227 -0.553873 NMA-30water-NPT-pos-1_05395 FINAL SINGLE POINT ENERGY -248.232024090404 Magnitude (Debye) : 4.42760 C -2.135514 -2.098956 -1.823596 H -1.393892 -1.993277 -1.003835 H -1.667080 -1.899396 -2.763714 H -2.629526 -3.049745 -1.754337 C -3.088003 -1.002886 -1.481560 O -2.667561 0.091921 -1.032224 N -4.359309 -1.350723 -1.700568 H -4.412275 -2.301447 -2.008936 C -5.525241 -0.495228 -1.608630 H -5.288012 0.485632 -2.011445 H -6.355468 -0.998631 -2.140757 H -5.820373 -0.371970 -0.544834 NMA-30water-NPT-pos-1_05396 FINAL SINGLE POINT ENERGY -248.232304194385 Magnitude (Debye) : 4.35795 C -2.132826 -2.089474 -1.824109 H -1.416584 -1.981091 -1.002429 H -1.655180 -1.913220 -2.779797 H -2.626645 -3.051181 -1.746581 C -3.080020 -1.003323 -1.474741 O -2.671731 0.092599 -1.028179 N -4.360261 -1.349675 -1.703017 H -4.410497 -2.290591 -1.999810 C -5.526160 -0.497858 -1.609444 H -5.280128 0.480078 -2.024467 H -6.341906 -1.003095 -2.141039 H -5.806724 -0.369086 -0.540736 NMA-30water-NPT-pos-1_05397 FINAL SINGLE POINT ENERGY -248.232026956306 Magnitude (Debye) : 4.30271 C -2.129818 -2.079826 -1.823618 H -1.435152 -1.973876 -1.004606 H -1.643669 -1.927601 -2.794323 H -2.621822 -3.054096 -1.741176 C -3.072687 -1.003071 -1.467997 O -2.676274 0.093107 -1.024683 N -4.360294 -1.347943 -1.705227 H -4.417310 -2.288070 -1.995393 C -5.527310 -0.500635 -1.609673 H -5.274780 0.472737 -2.037354 H -6.326635 -1.003797 -2.141083 H -5.792361 -0.366454 -0.542349 NMA-30water-NPT-pos-1_05398 FINAL SINGLE POINT ENERGY -248.231622880179 Magnitude (Debye) : 4.26592 C -2.126619 -2.070446 -1.822643 H -1.445217 -1.971273 -1.006988 H -1.634480 -1.942189 -2.803177 H -2.614130 -3.055629 -1.738410 C -3.066418 -1.002154 -1.461536 O -2.681109 0.093544 -1.021657 N -4.359198 -1.345501 -1.707127 H -4.432241 -2.294918 -1.995930 C -5.528315 -0.503328 -1.609306 H -5.272520 0.463506 -2.049500 H -6.313034 -1.002526 -2.142272 H -5.778252 -0.363796 -0.548810 NMA-30water-NPT-pos-1_05399 FINAL SINGLE POINT ENERGY -248.231390779347 Magnitude (Debye) : 4.24670 C -2.123310 -2.061718 -1.821552 H -1.443536 -1.972782 -1.006823 H -1.628781 -1.956226 -2.803964 H -2.603225 -3.053758 -1.738370 C -3.061549 -1.000667 -1.455557 O -2.686149 0.094046 -1.019007 N -4.356884 -1.342701 -1.708774 H -4.453955 -2.306852 -1.999982 C -5.528810 -0.505758 -1.608433 H -5.273574 0.452983 -2.060596 H -6.304286 -1.001212 -2.145955 H -5.765627 -0.360710 -0.557791 NMA-30water-NPT-pos-1_05400 FINAL SINGLE POINT ENERGY -248.231465701777 Magnitude (Debye) : 4.24196 C -2.119852 -2.053912 -1.820405 H -1.429297 -1.977934 -1.003484 H -1.626702 -1.968626 -2.796531 H -2.589510 -3.047786 -1.740871 C -3.058321 -0.998772 -1.450233 O -2.691314 0.094770 -1.016632 N -4.353392 -1.340069 -1.710291 H -4.480333 -2.317074 -2.005346 C -5.528560 -0.507852 -1.607263 H -5.277852 0.442383 -2.070660 H -6.302186 -1.001158 -2.152657 H -5.755774 -0.356754 -0.566078 NMA-30water-NPT-pos-1_05401 FINAL SINGLE POINT ENERGY -248.231688550848 Magnitude (Debye) : 4.24871 C -2.116066 -2.047160 -1.818923 H -1.404516 -1.986288 -0.998897 H -1.627298 -1.978128 -2.783023 H -2.574097 -3.038478 -1.745444 C -3.056866 -0.996663 -1.445703 O -2.696540 0.095878 -1.014440 N -4.348890 -1.338065 -1.711798 H -4.508803 -2.319742 -2.010103 C -5.527535 -0.509665 -1.606094 H -5.285031 0.433258 -2.079946 H -6.306408 -1.002528 -2.161549 H -5.749788 -0.351585 -0.570609 NMA-30water-NPT-pos-1_05402 FINAL SINGLE POINT ENERGY -248.231756450475 Magnitude (Debye) : 4.26417 C -2.111712 -2.041474 -1.816595 H -1.373172 -1.997297 -0.996463 H -1.628731 -1.983464 -2.767490 H -2.558625 -3.027872 -1.751394 C -3.057204 -0.994540 -1.442061 O -2.701788 0.097510 -1.012358 N -4.343643 -1.336941 -1.713378 H -4.536785 -2.311907 -2.013182 C -5.525909 -0.511327 -1.605212 H -5.294674 0.427060 -2.088751 H -6.314770 -1.004486 -2.170598 H -5.748267 -0.345141 -0.569727 NMA-30water-NPT-pos-1_05403 FINAL SINGLE POINT ENERGY -248.231689225807 Magnitude (Debye) : 4.28572 C -2.106569 -2.036780 -1.812878 H -1.339789 -2.010208 -0.999436 H -1.628812 -1.983518 -2.754811 H -2.544907 -3.018701 -1.757929 C -3.059223 -0.992563 -1.439339 O -2.707045 0.099766 -1.010333 N -4.337969 -1.336700 -1.715054 H -4.562120 -2.294092 -2.014534 C -5.523957 -0.512941 -1.604782 H -5.306339 0.424682 -2.097166 H -6.324246 -1.005811 -2.177314 H -5.751112 -0.337759 -0.563986 NMA-30water-NPT-pos-1_05404 FINAL SINGLE POINT ENERGY -248.231674239649 Magnitude (Debye) : 4.31183 C -2.100482 -2.032980 -1.807411 H -1.308265 -2.024090 -1.009786 H -1.625935 -1.977497 -2.748876 H -2.534436 -3.013428 -1.764346 C -3.062678 -0.990827 -1.437506 O -2.712318 0.102685 -1.008341 N -4.332186 -1.337095 -1.716786 H -4.583429 -2.270166 -2.015110 C -5.521949 -0.514508 -1.604804 H -5.319630 0.426146 -2.104902 H -6.332045 -1.005543 -2.179569 H -5.757539 -0.330142 -0.555924 NMA-30water-NPT-pos-1_05405 FINAL SINGLE POINT ENERGY -248.231791877763 Magnitude (Debye) : 4.34348 C -2.093360 -2.030023 -1.800183 H -1.281170 -2.037951 -1.027746 H -1.620020 -1.965069 -2.750756 H -2.527894 -3.013202 -1.770185 C -3.067201 -0.989350 -1.436470 O -2.717628 0.106246 -1.006384 N -4.326577 -1.337691 -1.718477 H -4.600311 -2.246554 -2.016675 C -5.520080 -0.515910 -1.605161 H -5.334170 0.430610 -2.111309 H -6.336326 -1.003365 -2.176147 H -5.766310 -0.323167 -0.548940 NMA-30water-NPT-pos-1_05406 FINAL SINGLE POINT ENERGY -248.231894390660 Magnitude (Debye) : 4.38336 C -2.085205 -2.027929 -1.791569 H -1.259395 -2.050870 -1.051786 H -1.612705 -1.946462 -2.758241 H -2.524920 -3.017281 -1.775281 C -3.072325 -0.988083 -1.436092 O -2.723011 0.110375 -1.004486 N -4.321388 -1.338010 -1.720015 H -4.613113 -2.230210 -2.021232 C -5.518435 -0.516940 -1.605682 H -5.349535 0.436681 -2.115559 H -6.336534 -0.999732 -2.166970 H -5.776037 -0.317656 -0.546024 NMA-30water-NPT-pos-1_05407 FINAL SINGLE POINT ENERGY -248.231775940300 Magnitude (Debye) : 4.43258 C -2.076164 -2.026767 -1.782218 H -1.242021 -2.062112 -1.078824 H -1.606606 -1.922467 -2.767112 H -2.524275 -3.023363 -1.779673 C -3.077534 -0.986936 -1.436198 O -2.728502 0.114967 -1.002682 N -4.316869 -1.337756 -1.721344 H -4.622025 -2.225393 -2.030017 C -5.516989 -0.517360 -1.606205 H -5.365187 0.442880 -2.116941 H -6.333451 -0.995819 -2.153088 H -5.785448 -0.314182 -0.548858 NMA-30water-NPT-pos-1_05408 FINAL SINGLE POINT ENERGY -248.231166125406 Magnitude (Debye) : 4.48582 C -2.066562 -2.026575 -1.772866 H -1.226525 -2.071204 -1.104708 H -1.604251 -1.894311 -2.773049 H -2.524310 -3.028554 -1.783477 C -3.082306 -0.985806 -1.436594 O -2.734136 0.119900 -1.001013 N -4.313323 -1.336986 -1.722521 H -4.626174 -2.231324 -2.042664 C -5.515623 -0.516964 -1.606606 H -5.380462 0.448074 -2.115115 H -6.328978 -0.993329 -2.136462 H -5.793568 -0.312970 -0.557389 NMA-30water-NPT-pos-1_05409 FINAL SINGLE POINT ENERGY -248.230192760233 Magnitude (Debye) : 4.53286 C -2.056847 -2.027305 -1.764172 H -1.209627 -2.077940 -1.125136 H -1.607340 -1.863455 -2.773000 H -2.523464 -3.030417 -1.786798 C -3.086175 -0.984600 -1.437084 O -2.739942 0.125059 -0.999520 N -4.311072 -1.336037 -1.723701 H -4.623783 -2.243074 -2.057411 C -5.514173 -0.515636 -1.606833 H -5.394617 0.451754 -2.110267 H -6.325558 -0.994091 -2.119496 H -5.799827 -0.313866 -0.569782 NMA-30water-NPT-pos-1_05410 FINAL SINGLE POINT ENERGY -248.229761828882 Magnitude (Debye) : 4.56169 C -2.047458 -2.028806 -1.756563 H -1.188889 -2.082292 -1.136985 H -1.616429 -1.831376 -2.765777 H -2.520623 -3.027681 -1.789704 C -3.088790 -0.983246 -1.437482 O -2.745944 0.130335 -0.998239 N -4.310360 -1.335315 -1.725067 H -4.613270 -2.254618 -2.072094 C -5.512521 -0.513398 -1.606938 H -5.406930 0.454125 -2.103143 H -6.325223 -0.999470 -2.104342 H -5.804097 -0.316399 -0.582757 NMA-30water-NPT-pos-1_05411 FINAL SINGLE POINT ENERGY -248.230473561627 Magnitude (Debye) : 4.56463 C -2.038660 -2.030831 -1.750139 H -1.164347 -2.084254 -1.139412 H -1.630903 -1.799366 -2.752148 H -2.515312 -3.020556 -1.792240 C -3.089954 -0.981702 -1.437622 O -2.752163 0.135636 -0.997200 N -4.311268 -1.335113 -1.726758 H -4.594165 -2.261395 -2.085051 C -5.510678 -0.510433 -1.607076 H -5.416795 0.455997 -2.094934 H -6.328605 -1.009750 -2.092234 H -5.806586 -0.319943 -0.592396 NMA-30water-NPT-pos-1_05412 FINAL SINGLE POINT ENERGY -248.231792004201 Magnitude (Debye) : 4.53915 C -2.030495 -2.033066 -1.744674 H -1.138838 -2.083771 -1.133905 H -1.649110 -1.768361 -2.734616 H -2.507743 -3.010699 -1.794457 C -3.089637 -0.979951 -1.437362 O -2.758608 0.140883 -0.996433 N -4.313669 -1.335524 -1.728827 H -4.567387 -2.261472 -2.095573 C -5.508809 -0.507060 -1.607433 H -5.423797 0.458484 -2.087023 H -6.334545 -1.023855 -2.083224 H -5.807548 -0.323960 -0.595436 NMA-30water-NPT-pos-1_05413 FINAL SINGLE POINT ENERGY -248.232786741499 Magnitude (Debye) : 4.48871 C -2.022852 -2.035147 -1.739729 H -1.116718 -2.080788 -1.123294 H -1.668687 -1.738864 -2.716868 H -2.498714 -3.000848 -1.796431 C -3.087952 -0.977997 -1.436584 O -2.765264 0.146011 -0.995958 N -4.317245 -1.336420 -1.731230 H -4.535070 -2.255811 -2.104053 C -5.507194 -0.503649 -1.608114 H -5.427746 0.462557 -2.080639 H -6.340632 -1.039652 -2.076488 H -5.806927 -0.328217 -0.590591 NMA-30water-NPT-pos-1_05414 FINAL SINGLE POINT ENERGY -248.233001866202 Magnitude (Debye) : 4.42180 C -2.015597 -2.036704 -1.734822 H -1.102059 -2.075336 -1.110524 H -1.687092 -1.711063 -2.702762 H -2.489300 -2.994061 -1.798268 C -3.085125 -0.975866 -1.435200 O -2.772092 0.150970 -0.995788 N -4.321531 -1.337484 -1.733827 H -4.500115 -2.247876 -2.111902 C -5.506135 -0.500521 -1.609068 H -5.428679 0.468573 -2.076523 H -6.344251 -1.054621 -2.070912 H -5.804183 -0.332817 -0.579129 NMA-30water-NPT-pos-1_05415 FINAL SINGLE POINT ENERGY -248.232937715103 Magnitude (Debye) : 4.34951 C -2.008663 -2.037415 -1.729613 H -1.097392 -2.067573 -1.097825 H -1.702232 -1.685212 -2.694943 H -2.480368 -2.992623 -1.800064 C -3.081454 -0.973598 -1.433156 O -2.779028 0.155722 -0.995921 N -4.326001 -1.338310 -1.736426 H -4.465530 -2.242321 -2.121084 C -5.505867 -0.497880 -1.610108 H -5.426840 0.476011 -2.074768 H -6.343536 -1.066541 -2.065598 H -5.798478 -0.338032 -0.564271 NMA-30water-NPT-pos-1_05416 FINAL SINGLE POINT ENERGY -248.233171138953 Magnitude (Debye) : 4.28173 C -2.002111 -2.037053 -1.724023 H -1.103140 -2.057764 -1.086282 H -1.712876 -1.662075 -2.693766 H -2.472096 -2.997043 -1.801845 C -3.077275 -0.971256 -1.430440 O -2.785990 0.160247 -0.996340 N -4.330149 -1.338583 -1.738853 H -4.433743 -2.242579 -2.133150 C -5.506482 -0.495798 -1.610992 H -5.422628 0.483560 -2.074876 H -6.337906 -1.073955 -2.060157 H -5.789059 -0.344066 -0.549883 NMA-30water-NPT-pos-1_05417 FINAL SINGLE POINT ENERGY -248.233456360519 Magnitude (Debye) : 4.22374 C -1.996152 -2.035506 -1.718256 H -1.117537 -2.046239 -1.075676 H -1.718639 -1.643039 -2.697275 H -2.463843 -3.005768 -1.803497 C -3.072931 -0.968922 -1.427083 O -2.792885 0.164551 -0.997009 N -4.333539 -1.338248 -1.741038 H -4.406336 -2.248602 -2.148229 C -5.507907 -0.494238 -1.611494 H -5.416532 0.489548 -2.076013 H -6.328242 -1.076425 -2.054813 H -5.775584 -0.350892 -0.539227 NMA-30water-NPT-pos-1_05418 FINAL SINGLE POINT ENERGY -248.233185527548 Magnitude (Debye) : 4.17641 C -1.991134 -2.032770 -1.712719 H -1.136940 -2.033334 -1.064512 H -1.719648 -1.629765 -2.702234 H -2.454489 -3.015836 -1.804765 C -3.068768 -0.966698 -1.423171 O -2.799617 0.168661 -0.997873 N -4.335812 -1.337518 -1.743025 H -4.384269 -2.256811 -2.164916 C -5.509903 -0.493093 -1.611450 H -5.409083 0.492492 -2.077322 H -6.316773 -1.074572 -2.050380 H -5.758294 -0.358211 -0.534186 NMA-30water-NPT-pos-1_05419 FINAL SINGLE POINT ENERGY -248.232546009383 Magnitude (Debye) : 4.13908 C -1.987463 -2.028914 -1.707879 H -1.156711 -2.019344 -1.050465 H -1.716181 -1.623631 -2.705429 H -2.442989 -3.024033 -1.805298 C -3.065118 -0.964697 -1.418831 O -2.806104 0.172627 -0.998866 N -4.336695 -1.336727 -1.744926 H -4.368239 -2.262297 -2.181134 C -5.512126 -0.492241 -1.610781 H -5.400794 0.491561 -2.078186 H -6.306629 -1.069873 -2.048074 H -5.738023 -0.365489 -0.534920 NMA-30water-NPT-pos-1_05420 FINAL SINGLE POINT ENERGY -248.232585384008 Magnitude (Debye) : 4.11215 C -1.985455 -2.024044 -1.704098 H -1.172819 -2.004497 -1.031431 H -1.708443 -1.625301 -2.704614 H -2.428820 -3.027905 -1.804735 C -3.062293 -0.963026 -1.414227 O -2.812287 0.176510 -0.999923 N -4.336019 -1.336154 -1.746847 H -4.358753 -2.261225 -2.195185 C -5.514206 -0.491604 -1.609520 H -5.392118 0.486839 -2.078388 H -6.300987 -1.064116 -2.049100 H -5.716104 -0.372038 -0.539863 NMA-30water-NPT-pos-1_05421 FINAL SINGLE POINT ENERGY -248.233812488978 Magnitude (Debye) : 4.09748 C -1.985184 -2.018264 -1.701477 H -1.183593 -1.988987 -1.006904 H -1.696455 -1.634524 -2.698976 H -2.412190 -3.026369 -1.802764 C -3.060562 -0.961764 -1.409536 O -2.818121 0.180372 -1.000979 N -4.333724 -1.335925 -1.748842 H -4.356030 -2.252179 -2.206369 C -5.515839 -0.491203 -1.607825 H -5.383393 0.479343 -2.078138 H -6.301916 -1.058616 -2.054065 H -5.694172 -0.377136 -0.546077 NMA-30water-NPT-pos-1_05422 FINAL SINGLE POINT ENERGY -248.235528111110 Magnitude (Debye) : 4.09772 C -1.986426 -2.011643 -1.699783 H -1.190335 -1.973052 -0.978679 H -1.680017 -1.650131 -2.689224 H -2.394041 -3.019913 -1.799157 C -3.060118 -0.960946 -1.404936 O -2.823576 0.184259 -1.001979 N -4.329866 -1.335978 -1.750890 H -4.359904 -2.236522 -2.215205 C -5.516852 -0.491192 -1.605956 H -5.374827 0.470782 -2.077971 H -6.309483 -1.053577 -2.062479 H -5.673882 -0.380167 -0.550066 NMA-30water-NPT-pos-1_05423 FINAL SINGLE POINT ENERGY -248.236606180245 Magnitude (Debye) : 4.11539 C -1.988761 -2.004202 -1.698516 H -1.196264 -1.957005 -0.950188 H -1.658740 -1.670228 -2.677338 H -2.375890 -3.010446 -1.793775 C -3.061054 -0.960551 -1.400591 O -2.828623 0.188192 -1.002876 N -4.324599 -1.336080 -1.752891 H -4.369835 -2.218040 -2.223330 C -5.517218 -0.491800 -1.604191 H -5.366529 0.463083 -2.078513 H -6.321745 -1.048101 -2.072728 H -5.656622 -0.380763 -0.549057 NMA-30water-NPT-pos-1_05424 FINAL SINGLE POINT ENERGY -248.236813948126 Magnitude (Debye) : 4.15200 C -1.991725 -1.995927 -1.697090 H -1.204749 -1.941190 -0.925061 H -1.632219 -1.692569 -2.665894 H -2.359528 -3.000755 -1.786549 C -3.063358 -0.960494 -1.396651 O -2.833241 0.192161 -1.003633 N -4.318172 -1.335916 -1.754704 H -4.384987 -2.201680 -2.232960 C -5.516998 -0.493232 -1.602710 H -5.358586 0.457777 -2.080168 H -6.335607 -1.040807 -2.082570 H -5.643283 -0.378906 -0.542252 NMA-30water-NPT-pos-1_05425 FINAL SINGLE POINT ENERGY -248.236678940322 Magnitude (Debye) : 4.20670 C -1.994928 -1.986812 -1.695032 H -1.218028 -1.925894 -0.905909 H -1.600395 -1.715075 -2.656944 H -2.346600 -2.993532 -1.777447 C -3.066904 -0.960630 -1.393249 O -2.837415 0.196128 -1.004221 N -4.310905 -1.335251 -1.756223 H -4.404265 -2.191289 -2.245754 C -5.516255 -0.495558 -1.601523 H -5.351136 0.455471 -2.082847 H -6.347959 -1.030589 -2.089828 H -5.634221 -0.374942 -0.531274 NMA-30water-NPT-pos-1_05426 FINAL SINGLE POINT ENERGY -248.236315972524 Magnitude (Debye) : 4.27501 C -1.998088 -1.976923 -1.692129 H -1.236663 -1.911284 -0.893685 H -1.564032 -1.736255 -2.650907 H -2.338172 -2.990231 -1.766453 C -3.071464 -0.960767 -1.390495 O -2.841136 0.200034 -1.004617 N -4.303202 -1.334086 -1.757469 H -4.426173 -2.187436 -2.261583 C -5.514992 -0.498673 -1.600498 H -5.344405 0.455684 -2.085892 H -6.356532 -1.017114 -2.092949 H -5.629345 -0.369495 -0.519425 NMA-30water-NPT-pos-1_05427 FINAL SINGLE POINT ENERGY -248.235110469132 Magnitude (Debye) : 4.34809 C -2.001040 -1.966461 -1.688488 H -1.259467 -1.897383 -0.887469 H -1.524996 -1.755286 -2.646249 H -2.334519 -2.990373 -1.753590 C -3.076737 -0.960677 -1.388481 O -2.844412 0.203813 -1.004801 N -4.295547 -1.332674 -1.758611 H -4.448666 -2.187269 -2.278318 C -5.513137 -0.502313 -1.599440 H -5.338669 0.457129 -2.088257 H -6.360366 -1.000997 -2.091324 H -5.628275 -0.363312 -0.510326 NMA-30water-NPT-pos-1_05428 FINAL SINGLE POINT ENERGY -248.232653412466 Magnitude (Debye) : 4.41555 C -2.003729 -1.955766 -1.684466 H -1.283759 -1.884071 -0.884580 H -1.486048 -1.771770 -2.640238 H -2.335223 -2.991772 -1.738989 C -3.082379 -0.960119 -1.387271 O -2.847274 0.207406 -1.004755 N -4.288491 -1.331387 -1.759899 H -4.469340 -2.186542 -2.292949 C -5.510556 -0.506125 -1.598161 H -5.334169 0.458276 -2.088847 H -6.359960 -0.983745 -2.085377 H -5.630475 -0.357119 -0.506695 NMA-30water-NPT-pos-1_05429 FINAL SINGLE POINT ENERGY -248.229599868036 Magnitude (Debye) : 4.46817 C -2.006191 -1.945256 -1.680525 H -1.306001 -1.871129 -0.881128 H -1.450229 -1.785428 -2.630196 H -2.339483 -2.991525 -1.722945 C -3.088040 -0.958858 -1.386907 O -2.849775 0.210765 -1.004471 N -4.282594 -1.330541 -1.761564 H -4.485934 -2.181929 -2.303007 C -5.507093 -0.509744 -1.596526 H -5.331019 0.457931 -2.086856 H -6.357094 -0.967506 -2.076450 H -5.635350 -0.351499 -0.509629 NMA-30water-NPT-pos-1_05430 FINAL SINGLE POINT ENERGY -248.227254896938 Magnitude (Debye) : 4.49957 C -2.008492 -1.935337 -1.677047 H -1.322970 -1.858346 -0.873266 H -1.420154 -1.795927 -2.614490 H -2.346420 -2.987110 -1.705926 C -3.093398 -0.956691 -1.387411 O -2.851986 0.213866 -1.003943 N -4.278347 -1.330304 -1.763741 H -4.496821 -2.172320 -2.307437 C -5.502611 -0.512868 -1.594484 H -5.329150 0.455633 -2.082001 H -6.354239 -0.954626 -2.066420 H -5.642309 -0.346826 -0.518352 NMA-30water-NPT-pos-1_05431 FINAL SINGLE POINT ENERGY -248.226354035763 Magnitude (Debye) : 4.50700 C -2.010641 -1.926310 -1.674159 H -1.333181 -1.845664 -0.858863 H -1.397483 -1.802860 -2.593012 H -2.355282 -2.977145 -1.688513 C -3.098176 -0.953464 -1.388787 O -2.853978 0.216706 -1.003168 N -4.276097 -1.330652 -1.766436 H -4.501318 -2.159184 -2.306892 C -5.497056 -0.515319 -1.592097 H -5.328297 0.451801 -2.074612 H -6.353556 -0.947031 -2.057081 H -5.650825 -0.343246 -0.530342 NMA-30water-NPT-pos-1_05432 FINAL SINGLE POINT ENERGY -248.226527188872 Magnitude (Debye) : 4.49219 C -2.012547 -1.918324 -1.671638 H -1.337638 -1.833290 -0.838585 H -1.382596 -1.805800 -2.567255 H -2.365558 -2.961728 -1.671334 C -3.102164 -0.949090 -1.391036 O -2.855815 0.219305 -1.002146 N -4.275992 -1.331372 -1.769516 H -4.499786 -2.146325 -2.303622 C -5.490528 -0.517083 -1.589548 H -5.328051 0.447632 -2.065567 H -6.355818 -0.945660 -2.049509 H -5.660469 -0.340726 -0.541901 NMA-30water-NPT-pos-1_05433 FINAL SINGLE POINT ENERGY -248.227045119249 Magnitude (Debye) : 4.46134 C -2.014061 -1.911359 -1.668964 H -1.339247 -1.821661 -0.815450 H -1.374514 -1.804374 -2.540142 H -2.377018 -2.942416 -1.654990 C -3.105233 -0.943549 -1.394153 O -2.857545 0.221704 -1.000875 N -4.277977 -1.332125 -1.772738 H -4.493394 -2.138858 -2.300824 C -5.483300 -0.518287 -1.587083 H -5.327956 0.444747 -2.056069 H -6.359929 -0.950222 -2.043767 H -5.670855 -0.339201 -0.549248 NMA-30water-NPT-pos-1_05434 FINAL SINGLE POINT ENERGY -248.227924774413 Magnitude (Debye) : 4.42196 C -2.015077 -1.905267 -1.665485 H -1.341414 -1.811300 -0.793306 H -1.371115 -1.798325 -2.515534 H -2.389691 -2.921882 -1.640017 C -3.107340 -0.936897 -1.398135 O -2.859195 0.223958 -0.999357 N -4.281825 -1.332590 -1.775853 H -4.483469 -2.141065 -2.301238 C -5.475775 -0.519120 -1.584905 H -5.327632 0.444641 -2.047301 H -6.363406 -0.959425 -2.039139 H -5.681477 -0.338774 -0.549941 NMA-30water-NPT-pos-1_05435 FINAL SINGLE POINT ENERGY -248.229494303570 Magnitude (Debye) : 4.37983 C -2.015578 -1.899824 -1.660620 H -1.346815 -1.802654 -0.775383 H -1.369831 -1.787612 -2.497270 H -2.403720 -2.903229 -1.626888 C -3.108532 -0.929258 -1.402978 O -2.860772 0.226141 -0.997590 N -4.287211 -1.332654 -1.778726 H -4.470764 -2.153818 -2.305468 C -5.468407 -0.519734 -1.583073 H -5.326880 0.448076 -2.040038 H -6.363463 -0.971483 -2.034655 H -5.691506 -0.339851 -0.543891 NMA-30water-NPT-pos-1_05436 FINAL SINGLE POINT ENERGY -248.231544798164 Magnitude (Debye) : 4.33560 C -2.015614 -1.894821 -1.654033 H -1.356753 -1.796006 -0.763450 H -1.368771 -1.772537 -2.487824 H -2.419087 -2.889027 -1.616060 C -3.108943 -0.920820 -1.408680 O -2.862279 0.228340 -0.995575 N -4.293753 -1.332483 -1.781396 H -4.455353 -2.173713 -2.311474 C -5.461634 -0.520176 -1.581491 H -5.325737 0.454696 -2.034420 H -6.358045 -0.984628 -2.029591 H -5.699767 -0.343068 -0.533274 NMA-30water-NPT-pos-1_05437 FINAL SINGLE POINT ENERGY -248.233469952834 Magnitude (Debye) : 4.28829 C -2.015268 -1.890133 -1.645753 H -1.370954 -1.791424 -0.757453 H -1.367691 -1.753887 -2.487213 H -2.435308 -2.880422 -1.608019 C -3.108785 -0.911819 -1.415232 O -2.863722 0.230659 -0.993316 N -4.301006 -1.332400 -1.783998 H -4.437259 -2.194921 -2.315855 C -5.455823 -0.520381 -1.579974 H -5.324445 0.463094 -2.029986 H -6.346469 -0.997472 -2.023752 H -5.704961 -0.349048 -0.521428 NMA-30water-NPT-pos-1_05438 FINAL SINGLE POINT ENERGY -248.234693353235 Magnitude (Debye) : 4.23790 C -2.014660 -1.885751 -1.636186 H -1.387630 -1.788759 -0.755469 H -1.368043 -1.732938 -2.492981 H -2.451292 -2.876794 -1.603273 C -3.108327 -0.902524 -1.422616 O -2.865119 0.233209 -0.990824 N -4.308464 -1.332705 -1.786658 H -4.417043 -2.211933 -2.315614 C -5.451240 -0.520218 -1.578331 H -5.323355 0.471308 -2.025930 H -6.329644 -1.009214 -2.017562 H -5.705992 -0.358153 -0.511525 NMA-30water-NPT-pos-1_05439 FINAL SINGLE POINT ENERGY -248.235094357870 Magnitude (Debye) : 4.18725 C -2.013987 -1.881757 -1.626001 H -1.403815 -1.787676 -0.754003 H -1.372048 -1.711281 -2.501281 H -2.465495 -2.876180 -1.602250 C -3.107856 -0.893218 -1.430788 O -2.866504 0.236097 -0.988112 N -4.315584 -1.333542 -1.789421 H -4.395925 -2.221384 -2.309231 C -5.448023 -0.519552 -1.576415 H -5.322816 0.477481 -2.021445 H -6.309932 -1.019695 -2.011998 H -5.702241 -0.370343 -0.505631 NMA-30water-NPT-pos-1_05440 FINAL SINGLE POINT ENERGY -248.234953876054 Magnitude (Debye) : 4.14128 C -2.013517 -1.878257 -1.615947 H -1.416177 -1.787758 -0.748961 H -1.381551 -1.690524 -2.508259 H -2.476310 -2.876154 -1.605169 C -3.107638 -0.884170 -1.439671 O -2.867914 0.239416 -0.985202 N -4.321831 -1.334852 -1.792233 H -4.375567 -2.222793 -2.296983 C -5.446186 -0.518297 -1.574151 H -5.323080 0.480428 -2.015990 H -6.290644 -1.029274 -2.008347 H -5.693698 -0.385171 -0.504267 NMA-30water-NPT-pos-1_05441 FINAL SINGLE POINT ENERGY -248.234724099829 Magnitude (Debye) : 4.10720 C -2.013514 -1.875323 -1.606629 H -1.422325 -1.788692 -0.737405 H -1.397279 -1.672015 -2.511056 H -2.482465 -2.874693 -1.611946 C -3.107883 -0.875611 -1.449133 O -2.869390 0.243225 -0.982128 N -4.326734 -1.336360 -1.794950 H -4.357732 -2.218659 -2.280818 C -5.445662 -0.516478 -1.571557 H -5.324254 0.479963 -2.009440 H -6.275165 -1.038474 -2.007808 H -5.680988 -0.401862 -0.506346 NMA-30water-NPT-pos-1_05442 FINAL SINGLE POINT ENERGY -248.234394455549 Magnitude (Debye) : 4.09364 C -2.014129 -1.872942 -1.598324 H -1.422016 -1.790415 -0.719275 H -1.418572 -1.656643 -2.508344 H -2.483321 -2.870750 -1.622186 C -3.108723 -0.867714 -1.458984 O -2.870966 0.247540 -0.978940 N -4.329918 -1.337620 -1.797368 H -4.343945 -2.213901 -2.263861 C -5.446360 -0.514257 -1.568756 H -5.326281 0.476959 -2.002103 H -6.265903 -1.047461 -2.010981 H -5.665273 -0.419447 -0.509460 NMA-30water-NPT-pos-1_05443 FINAL SINGLE POINT ENERGY -248.233704467516 Magnitude (Debye) : 4.10842 C -2.015366 -1.871009 -1.590931 H -1.417290 -1.793083 -0.697645 H -1.443427 -1.644723 -2.500518 H -2.479001 -2.864487 -1.635238 C -3.110201 -0.860573 -1.468974 O -2.872665 0.252325 -0.975707 N -4.331140 -1.338134 -1.799295 H -4.335250 -2.214108 -2.249321 C -5.448215 -0.511945 -1.565952 H -5.328972 0.473136 -1.994605 H -6.263542 -1.055623 -2.017509 H -5.648039 -0.436942 -0.510558 NMA-30water-NPT-pos-1_05444 FINAL SINGLE POINT ENERGY -248.232600819030 Magnitude (Debye) : 4.15461 C -2.017144 -1.869355 -1.584088 H -1.411402 -1.796883 -0.677210 H -1.468768 -1.635950 -2.489623 H -2.470388 -2.857223 -1.650312 C -3.112274 -0.854206 -1.478806 O -2.874499 0.257498 -0.972520 N -4.330299 -1.337569 -1.800654 H -4.332146 -2.222606 -2.238953 C -5.451200 -0.509939 -1.563369 H -5.332072 0.470547 -1.987648 H -6.267054 -1.061597 -2.026085 H -5.630791 -0.453509 -0.507056 NMA-30water-NPT-pos-1_05445 FINAL SINGLE POINT ENERGY -248.231114815282 Magnitude (Debye) : 4.22780 C -2.019375 -1.867792 -1.577366 H -1.407456 -1.801857 -0.662328 H -1.490970 -1.629501 -2.478841 H -2.458934 -2.851072 -1.666588 C -3.114825 -0.848567 -1.488154 O -2.876479 0.262941 -0.969480 N -4.327443 -1.335919 -1.801555 H -4.334676 -2.238221 -2.232086 C -5.455306 -0.508623 -1.561144 H -5.335360 0.470859 -1.981684 H -6.274404 -1.063733 -2.034876 H -5.614772 -0.468535 -0.498015 NMA-30water-NPT-pos-1_05446 FINAL SINGLE POINT ENERGY -248.229490725154 Magnitude (Debye) : 4.31720 C -2.022013 -1.866162 -1.570461 H -1.407489 -1.807837 -0.655680 H -1.506692 -1.624336 -2.471385 H -2.446302 -2.848226 -1.683305 C -3.117686 -0.843560 -1.496687 O -2.878623 0.268520 -0.966702 N -4.322782 -1.333466 -1.802247 H -4.342453 -2.256010 -2.226254 C -5.460494 -0.508258 -1.559279 H -5.338740 0.474670 -1.976632 H -6.283441 -1.060709 -2.042078 H -5.600853 -0.481607 -0.484696 NMA-30water-NPT-pos-1_05447 FINAL SINGLE POINT ENERGY -248.228054496088 Magnitude (Debye) : 4.40989 C -2.025046 -1.864375 -1.563354 H -1.412040 -1.814462 -0.657669 H -1.513835 -1.619654 -2.468992 H -2.433908 -2.850053 -1.699772 C -3.120639 -0.839060 -1.504095 O -2.880962 0.274097 -0.964297 N -4.316681 -1.330575 -1.803012 H -4.354650 -2.270135 -2.218731 C -5.466653 -0.508925 -1.557653 H -5.342274 0.481230 -1.971812 H -6.292577 -1.051982 -2.046393 H -5.589614 -0.492445 -0.470067 NMA-30water-NPT-pos-1_05448 FINAL SINGLE POINT ENERGY -248.226927999725 Magnitude (Debye) : 4.49394 C -2.028489 -1.862442 -1.556409 H -1.420038 -1.821243 -0.666278 H -1.512128 -1.615254 -2.470940 H -2.422585 -2.856385 -1.715314 C -3.123434 -0.834928 -1.510100 O -2.883539 0.279550 -0.962364 N -4.309643 -1.327526 -1.804075 H -4.370066 -2.276345 -2.207686 C -5.473572 -0.510531 -1.556084 H -5.346136 0.488744 -1.966144 H -6.301157 -1.037988 -2.047289 H -5.581475 -0.500876 -0.457606 NMA-30water-NPT-pos-1_05449 FINAL SINGLE POINT ENERGY -248.225777891901 Magnitude (Debye) : 4.56039 C -2.032391 -1.860463 -1.550314 H -1.428998 -1.827652 -0.677378 H -1.502949 -1.611514 -2.474360 H -2.412579 -2.865485 -1.729216 C -3.125797 -0.831034 -1.514475 O -2.886397 0.284780 -0.960981 N -4.302252 -1.324430 -1.805567 H -4.387330 -2.273160 -2.192611 C -5.480944 -0.512856 -1.554393 H -5.350517 0.495088 -1.958521 H -6.309546 -1.020102 -2.045085 H -5.576791 -0.506851 -0.450124 NMA-30water-NPT-pos-1_05450 FINAL SINGLE POINT ENERGY -248.224542904812 Magnitude (Debye) : 4.60417 C -2.036806 -1.858596 -1.545880 H -1.435764 -1.833235 -0.685815 H -1.488575 -1.609063 -2.475583 H -2.403815 -2.874714 -1.740761 C -3.127460 -0.827263 -1.517052 O -2.889571 0.289715 -0.960204 N -4.295114 -1.321205 -1.807523 H -4.405142 -2.262168 -2.174304 C -5.488404 -0.515629 -1.552444 H -5.355530 0.498565 -1.948164 H -6.318949 -1.000394 -2.040820 H -5.575871 -0.510486 -0.448994 NMA-30water-NPT-pos-1_05451 FINAL SINGLE POINT ENERGY -248.223746624472 Magnitude (Debye) : 4.62452 C -2.041718 -1.856996 -1.543752 H -1.437948 -1.837713 -0.687472 H -1.471383 -1.608424 -2.471518 H -2.396232 -2.881483 -1.749344 C -3.128194 -0.823531 -1.517724 O -2.893076 0.294310 -0.960062 N -4.288786 -1.317593 -1.809888 H -4.422502 -2.247724 -2.154581 C -5.495578 -0.518595 -1.550176 H -5.361138 0.498440 -1.934849 H -6.330880 -0.981166 -2.035911 H -5.578947 -0.512073 -0.453826 NMA-30water-NPT-pos-1_05452 FINAL SINGLE POINT ENERGY -248.223828621134 Magnitude (Debye) : 4.62432 C -2.046930 -1.855766 -1.544155 H -1.435440 -1.841004 -0.681364 H -1.453291 -1.609795 -2.460464 H -2.390007 -2.884032 -1.754597 C -3.127835 -0.819787 -1.516451 O -2.896889 0.298547 -0.960564 N -4.283712 -1.313238 -1.812552 H -4.438811 -2.235734 -2.135670 C -5.502151 -0.521581 -1.547631 H -5.367133 0.495167 -1.918965 H -6.346343 -0.964368 -2.031641 H -5.586155 -0.512067 -0.462489 NMA-30water-NPT-pos-1_05453 FINAL SINGLE POINT ENERGY -248.224761584720 Magnitude (Debye) : 4.60755 C -2.052055 -1.854933 -1.546836 H -1.430706 -1.843178 -0.670036 H -1.435460 -1.612982 -2.442398 H -2.385630 -2.881871 -1.756489 C -3.126306 -0.816019 -1.513258 O -2.900956 0.302432 -0.961700 N -4.280208 -1.307849 -1.815411 H -4.453637 -2.231180 -2.119230 C -5.507940 -0.524534 -1.544966 H -5.373167 0.490287 -1.901435 H -6.365064 -0.951123 -2.028676 H -5.597507 -0.511063 -0.471556 NMA-30water-NPT-pos-1_05454 FINAL SINGLE POINT ENERGY -248.226104724351 Magnitude (Debye) : 4.57522 C -2.056641 -1.854441 -1.551204 H -1.427549 -1.844396 -0.657896 H -1.418166 -1.617426 -2.418933 H -2.383883 -2.875867 -1.755372 C -3.123646 -0.812265 -1.508241 O -2.905199 0.305998 -0.963438 N -4.278486 -1.301394 -1.818432 H -4.466211 -2.235371 -2.105508 C -5.512927 -0.527503 -1.542407 H -5.378852 0.485992 -1.883489 H -6.385272 -0.941618 -2.026909 H -5.612873 -0.509758 -0.477278 NMA-30water-NPT-pos-1_05455 FINAL SINGLE POINT ENERGY -248.227509815180 Magnitude (Debye) : 4.52470 C -2.060316 -1.854176 -1.556549 H -1.429477 -1.844895 -0.649059 H -1.400841 -1.622301 -2.392995 H -2.385722 -2.868006 -1.751937 C -3.120016 -0.808611 -1.501574 O -2.909535 0.309310 -0.965729 N -4.278683 -1.294141 -1.821653 H -4.475197 -2.245278 -2.093374 C -5.517236 -0.530577 -1.540143 H -5.383893 0.484392 -1.866334 H -6.404213 -0.935377 -2.025726 H -5.631925 -0.508910 -0.477000 NMA-30water-NPT-pos-1_05456 FINAL SINGLE POINT ENERGY -248.229094481069 Magnitude (Debye) : 4.45354 C -2.062883 -1.853997 -1.562210 H -1.438648 -1.844985 -0.645967 H -1.382366 -1.626700 -2.368181 H -2.392059 -2.860768 -1.747108 C -3.115692 -0.805189 -1.493497 O -2.913890 0.312461 -0.968498 N -4.280843 -1.286509 -1.825127 H -4.479091 -2.255607 -2.081200 C -5.521068 -0.533787 -1.538222 H -5.388210 0.486678 -1.850797 H -6.419063 -0.931691 -2.024461 H -5.654027 -0.509292 -0.470368 NMA-30water-NPT-pos-1_05457 FINAL SINGLE POINT ENERGY -248.231124644940 Magnitude (Debye) : 4.36363 C -2.064325 -1.853793 -1.567715 H -1.455471 -1.845035 -0.648851 H -1.361708 -1.629915 -2.347786 H -2.403461 -2.856196 -1.741862 C -3.111044 -0.802165 -1.484316 O -2.918203 0.315567 -0.971655 N -4.284882 -1.278879 -1.828864 H -4.476882 -2.261540 -2.067730 C -5.524638 -0.537047 -1.536513 H -5.391993 0.492577 -1.837136 H -6.427751 -0.929968 -2.022798 H -5.678176 -0.511626 -0.459501 NMA-30water-NPT-pos-1_05458 FINAL SINGLE POINT ENERGY -248.233443324770 Magnitude (Debye) : 4.26217 C -2.064766 -1.853522 -1.572879 H -1.478595 -1.845451 -0.655683 H -1.338760 -1.631719 -2.333789 H -2.419839 -2.854998 -1.737069 C -3.106495 -0.799713 -1.474383 O -2.922422 0.318757 -0.975091 N -4.290573 -1.271472 -1.832810 H -4.468457 -2.260446 -2.052467 C -5.528123 -0.540150 -1.534767 H -5.395654 0.500453 -1.825089 H -6.429456 -0.929936 -2.020972 H -5.703069 -0.516510 -0.447962 NMA-30water-NPT-pos-1_05459 FINAL SINGLE POINT ENERGY -248.235257058672 Magnitude (Debye) : 4.15976 C -2.064412 -1.853237 -1.577825 H -1.505218 -1.846660 -0.662554 H -1.314849 -1.632480 -2.326343 H -2.440296 -2.856194 -1.733420 C -3.102485 -0.797992 -1.464076 O -2.926495 0.322156 -0.978693 N -4.297568 -1.264317 -1.836847 H -4.454658 -2.252504 -2.035678 C -5.531631 -0.542821 -1.532709 H -5.399696 0.507974 -1.814115 H -6.424747 -0.931694 -2.019805 H -5.727305 -0.524345 -0.439316 NMA-30water-NPT-pos-1_05460 FINAL SINGLE POINT ENERGY -248.236126623356 Magnitude (Debye) : 4.06773 C -2.063499 -1.853047 -1.582873 H -1.531846 -1.849102 -0.664723 H -1.292500 -1.633002 -2.324080 H -2.463249 -2.857574 -1.731442 C -3.099420 -0.797113 -1.453773 O -2.930363 0.325869 -0.982353 N -4.305420 -1.257262 -1.840815 H -4.437100 -2.240598 -2.018200 C -5.535191 -0.544795 -1.530108 H -5.404576 0.512988 -1.803662 H -6.415397 -0.935657 -2.020587 H -5.749623 -0.535290 -0.436017 NMA-30water-NPT-pos-1_05461 FINAL SINGLE POINT ENERGY -248.236325232277 Magnitude (Debye) : 3.99595 C -2.062225 -1.853069 -1.588324 H -1.555520 -1.853221 -0.658519 H -1.274575 -1.634195 -2.324919 H -2.486772 -2.856641 -1.731549 C -3.097639 -0.797113 -1.443818 O -2.933954 0.329961 -0.985983 N -4.313630 -1.250042 -1.844536 H -4.417793 -2.229395 -2.001104 C -5.538770 -0.545884 -1.526826 H -5.410591 0.514213 -1.793359 H -6.403831 -0.942351 -2.024782 H -5.769092 -0.549272 -0.438859 NMA-30water-NPT-pos-1_05462 FINAL SINGLE POINT ENERGY -248.236422036559 Magnitude (Debye) : 3.95084 C -2.060703 -1.853376 -1.594223 H -1.574961 -1.859428 -0.643396 H -1.263357 -1.636754 -2.326887 H -2.509002 -2.851515 -1.734083 C -3.097378 -0.797937 -1.434498 O -2.937185 0.334445 -0.989513 N -4.321695 -1.242419 -1.847851 H -4.398699 -2.223359 -1.985246 C -5.542320 -0.546032 -1.522855 H -5.417845 0.511615 -1.783099 H -6.392290 -0.952090 -2.033586 H -5.785256 -0.566037 -0.446858 NMA-30water-NPT-pos-1_05463 FINAL SINGLE POINT ENERGY -248.236243752405 Magnitude (Debye) : 3.93387 C -2.058972 -1.853973 -1.600271 H -1.590747 -1.868028 -0.622525 H -1.259934 -1.640970 -2.328683 H -2.528479 -2.841499 -1.739336 C -3.098767 -0.799433 -1.426032 O -2.939978 0.339278 -0.992906 N -4.329163 -1.234364 -1.850655 H -4.381434 -2.224255 -1.970920 C -5.545852 -0.545342 -1.518347 H -5.426279 0.506441 -1.773043 H -6.382009 -0.964609 -2.047427 H -5.798211 -0.585239 -0.457477 NMA-30water-NPT-pos-1_05464 FINAL SINGLE POINT ENERGY -248.235153410593 Magnitude (Debye) : 3.94172 C -2.057081 -1.854806 -1.605931 H -1.604413 -1.879152 -0.601354 H -1.263936 -1.646645 -2.329978 H -2.544377 -2.827261 -1.747575 C -3.101832 -0.801369 -1.418566 O -2.942275 0.344359 -0.996150 N -4.335667 -1.226128 -1.852903 H -4.367291 -2.230031 -1.957879 C -5.549469 -0.544069 -1.513606 H -5.435735 0.500924 -1.763530 H -6.372865 -0.978861 -2.065666 H -5.808561 -0.606536 -0.467210 NMA-30water-NPT-pos-1_05465 FINAL SINGLE POINT ENERGY -248.233111062416 Magnitude (Debye) : 3.96865 C -2.055169 -1.855769 -1.610602 H -1.617367 -1.892741 -0.585376 H -1.273596 -1.653108 -2.331472 H -2.556602 -2.810705 -1.759048 C -3.106505 -0.803446 -1.412190 O -2.944057 0.349547 -0.999255 N -4.340931 -1.218145 -1.854589 H -4.357409 -2.236160 -1.945688 C -5.553355 -0.542557 -1.509015 H -5.446054 0.497616 -1.754897 H -6.363726 -0.993160 -2.086697 H -5.817193 -0.629628 -0.472653 NMA-30water-NPT-pos-1_05466 FINAL SINGLE POINT ENERGY -248.231021641095 Magnitude (Debye) : 4.00877 C -2.053481 -1.856734 -1.613774 H -1.630267 -1.908592 -0.578488 H -1.286137 -1.659317 -2.334666 H -2.565719 -2.794538 -1.773980 C -3.112634 -0.805334 -1.406939 O -2.945339 0.354673 -1.002243 N -4.344788 -1.210842 -1.855716 H -4.352787 -2.238105 -1.934072 C -5.557712 -0.541142 -1.504915 H -5.457155 0.498480 -1.747252 H -6.353242 -1.005587 -2.108408 H -5.824905 -0.654177 -0.471818 NMA-30water-NPT-pos-1_05467 FINAL SINGLE POINT ENERGY -248.229790148675 Magnitude (Debye) : 4.05719 C -2.052334 -1.857580 -1.615138 H -1.642838 -1.926434 -0.582193 H -1.298585 -1.664096 -2.341237 H -2.572657 -2.781540 -1.792521 C -3.119988 -0.806702 -1.402814 O -2.946165 0.359562 -1.005142 N -4.347190 -1.204499 -1.856280 H -4.354146 -2.233174 -1.923049 C -5.562714 -0.540056 -1.501497 H -5.469075 0.504061 -1.740286 H -6.340580 -1.014469 -2.128743 H -5.832058 -0.679638 -0.465069 NMA-30water-NPT-pos-1_05468 FINAL SINGLE POINT ENERGY -248.229482415239 Magnitude (Debye) : 4.10964 C -2.052050 -1.858225 -1.614692 H -1.653896 -1.946022 -0.595329 H -1.308841 -1.666436 -2.352125 H -2.578244 -2.773669 -1.814641 C -3.128272 -0.807252 -1.399781 O -2.946595 0.364052 -1.007977 N -4.348210 -1.199187 -1.856270 H -4.361795 -2.221318 -1.912896 C -5.568450 -0.539385 -1.498777 H -5.481929 0.513227 -1.733258 H -6.325838 -1.018739 -2.146175 H -5.838518 -0.705146 -0.454978 NMA-30water-NPT-pos-1_05469 FINAL SINGLE POINT ENERGY -248.229300689094 Magnitude (Debye) : 4.16305 C -2.052911 -1.858653 -1.612804 H -1.661497 -1.967249 -0.614196 H -1.316494 -1.665757 -2.366751 H -2.582752 -2.771345 -1.839969 C -3.137130 -0.806755 -1.397780 O -2.946686 0.368009 -1.010771 N -4.348029 -1.194764 -1.855664 H -4.375587 -2.205175 -1.904038 C -5.574898 -0.539077 -1.496638 H -5.495808 0.523645 -1.725187 H -6.310126 -1.018117 -2.160008 H -5.843870 -0.729585 -0.445209 NMA-30water-NPT-pos-1_05470 FINAL SINGLE POINT ENERGY -248.228643441166 Magnitude (Debye) : 4.21597 C -2.055137 -1.858901 -1.610166 H -1.663270 -1.990230 -0.633328 H -1.322778 -1.661946 -2.382952 H -2.585765 -2.773340 -1.867675 C -3.146156 -0.805071 -1.396716 O -2.946475 0.371342 -1.013538 N -4.346907 -1.190922 -1.854445 H -4.394951 -2.189357 -1.896910 C -5.581903 -0.538988 -1.494900 H -5.510663 0.532698 -1.715131 H -6.295399 -1.013127 -2.170485 H -5.847727 -0.751812 -0.439182 NMA-30water-NPT-pos-1_05471 FINAL SINGLE POINT ENERGY -248.227939136510 Magnitude (Debye) : 4.26823 C -2.058869 -1.859038 -1.607579 H -1.657149 -2.015202 -0.647363 H -1.329733 -1.655195 -2.397721 H -2.586446 -2.777326 -1.896479 C -3.154911 -0.802157 -1.396466 O -2.945975 0.374002 -1.016288 N -4.345159 -1.187326 -1.852611 H -4.418982 -2.178692 -1.891812 C -5.589202 -0.538942 -1.493382 H -5.526251 0.538361 -1.702425 H -6.284073 -1.004920 -2.178665 H -5.849966 -0.770903 -0.439103 NMA-30water-NPT-pos-1_05472 FINAL SINGLE POINT ENERGY -248.227946654846 Magnitude (Debye) : 4.31871 C -2.064131 -1.859147 -1.605642 H -1.642435 -2.042158 -0.653709 H -1.339197 -1.645761 -2.408217 H -2.584018 -2.780766 -1.924837 C -3.162947 -0.798072 -1.396877 O -2.945178 0.375996 -1.019025 N -4.343147 -1.183790 -1.850190 H -4.446431 -2.175725 -1.888792 C -5.596482 -0.538793 -1.491960 H -5.542146 0.539772 -1.686823 H -6.278449 -0.994915 -2.186019 H -5.850845 -0.786370 -0.445479 NMA-30water-NPT-pos-1_05473 FINAL SINGLE POINT ENERGY -248.228330994532 Magnitude (Debye) : 4.36370 C -2.070786 -1.859333 -1.604538 H -1.620562 -2.070363 -0.654109 H -1.352140 -1.633798 -2.412547 H -2.578176 -2.781695 -1.951218 C -3.169845 -0.792963 -1.397782 O -2.944073 0.377377 -1.021749 N -4.341290 -1.180398 -1.847255 H -4.475546 -2.179143 -1.887608 C -5.603463 -0.538468 -1.490634 H -5.557805 0.537442 -1.668523 H -6.280029 -0.984303 -2.193773 H -5.851039 -0.798291 -0.456994 NMA-30water-NPT-pos-1_05474 FINAL SINGLE POINT ENERGY -248.228147209575 Magnitude (Debye) : 4.39621 C -2.078564 -1.859709 -1.604069 H -1.594805 -2.098271 -0.653489 H -1.368400 -1.619254 -2.410148 H -2.569323 -2.779201 -1.974397 C -3.175257 -0.787049 -1.399014 O -2.942656 0.378245 -1.024459 N -4.340051 -1.177448 -1.843917 H -4.504044 -2.184662 -1.887779 C -5.609964 -0.538001 -1.489563 H -5.572648 0.533129 -1.648103 H -6.288979 -0.973629 -2.202281 H -5.851585 -0.807348 -0.470739 NMA-30water-NPT-pos-1_05475 FINAL SINGLE POINT ENERGY -248.227264865632 Magnitude (Debye) : 4.40878 C -2.087149 -1.860355 -1.603858 H -1.569141 -2.123949 -0.657237 H -1.386744 -1.601845 -2.401844 H -2.558584 -2.773590 -1.993688 C -3.178945 -0.780608 -1.400427 O -2.940941 0.378739 -1.027146 N -4.339892 -1.175269 -1.840308 H -4.529426 -2.187496 -1.888722 C -5.615936 -0.537510 -1.489049 H -5.586120 0.529348 -1.626388 H -6.304042 -0.962701 -2.210808 H -5.853711 -0.814685 -0.482905 NMA-30water-NPT-pos-1_05476 FINAL SINGLE POINT ENERGY -248.226667641547 Magnitude (Debye) : 4.39613 C -2.096254 -1.861279 -1.603524 H -1.547103 -2.145622 -0.669091 H -1.405165 -1.581109 -2.389587 H -2.547664 -2.766278 -2.009072 C -3.180815 -0.773964 -1.401914 O -2.938946 0.379026 -1.029796 N -4.341200 -1.174064 -1.836556 H -4.549519 -2.184484 -1.889904 C -5.621442 -0.537137 -1.489412 H -5.597745 0.528528 -1.604250 H -6.322983 -0.950859 -2.217876 H -5.858516 -0.821545 -0.490049 NMA-30water-NPT-pos-1_05477 FINAL SINGLE POINT ENERGY -248.227084323475 Magnitude (Debye) : 4.35753 C -2.105656 -1.862402 -1.602796 H -1.531077 -2.162058 -0.690258 H -1.421447 -1.556576 -2.375890 H -2.538530 -2.759389 -2.021173 C -3.180935 -0.767474 -1.403412 O -2.936693 0.379289 -1.032390 N -4.344217 -1.173831 -1.832760 H -4.562909 -2.175131 -1.890964 C -5.626625 -0.536978 -1.490835 H -5.607146 0.532022 -1.582426 H -6.343292 -0.937399 -2.221935 H -5.866609 -0.828756 -0.490569 NMA-30water-NPT-pos-1_05478 FINAL SINGLE POINT ENERGY -248.228300039107 Magnitude (Debye) : 4.29807 C -2.115195 -1.863558 -1.601603 H -1.521934 -2.172780 -0.719317 H -1.433942 -1.528101 -2.362993 H -2.532969 -2.755035 -2.031024 C -3.179522 -0.761515 -1.404902 O -2.934185 0.379710 -1.034904 N -4.348999 -1.174341 -1.828973 H -4.569182 -2.161816 -1.891774 C -5.631653 -0.537022 -1.493246 H -5.614019 0.539468 -1.561445 H -6.362824 -0.921914 -2.221966 H -5.877871 -0.836372 -0.485490 NMA-30water-NPT-pos-1_05479 FINAL SINGLE POINT ENERGY -248.229304112020 Magnitude (Debye) : 4.22851 C -2.124764 -1.864527 -1.600144 H -1.518866 -2.178174 -0.752461 H -1.442263 -1.496246 -2.352107 H -2.532123 -2.754458 -2.039654 C -3.176916 -0.756451 -1.406394 O -2.931404 0.380455 -1.037311 N -4.355406 -1.175169 -1.825198 H -4.568917 -2.149305 -1.892430 C -5.636665 -0.537150 -1.496324 H -5.618111 0.548907 -1.541681 H -6.380197 -0.904466 -2.217854 H -5.891535 -0.843725 -0.477943 NMA-30water-NPT-pos-1_05480 FINAL SINGLE POINT ENERGY -248.229495775294 Magnitude (Debye) : 4.16282 C -2.134315 -1.865065 -1.598892 H -1.519479 -2.179478 -0.784097 H -1.447452 -1.462495 -2.343186 H -2.536200 -2.757414 -2.047672 C -3.173533 -0.752592 -1.407904 O -2.928309 0.381653 -1.039585 N -4.363137 -1.175812 -1.821400 H -4.563339 -2.143219 -1.893156 C -5.641726 -0.537162 -1.499600 H -5.619199 0.557592 -1.523461 H -6.394968 -0.885593 -2.210480 H -5.906489 -0.849818 -0.471743 NMA-30water-NPT-pos-1_05481 FINAL SINGLE POINT ENERGY -248.229257316656 Magnitude (Debye) : 4.11306 C -2.143848 -1.864957 -1.598469 H -1.520475 -2.178465 -0.808127 H -1.451495 -1.429084 -2.335347 H -2.544516 -2.762206 -2.055082 C -3.169819 -0.750154 -1.409439 O -2.924849 0.383379 -1.041713 N -4.371820 -1.175893 -1.817534 H -4.553658 -2.147304 -1.894084 C -5.646809 -0.536846 -1.502575 H -5.617115 0.563015 -1.507133 H -6.407583 -0.866186 -2.201601 H -5.921643 -0.853756 -0.470029 NMA-30water-NPT-pos-1_05482 FINAL SINGLE POINT ENERGY -248.229350946750 Magnitude (Debye) : 4.08463 C -2.153336 -1.864072 -1.599412 H -1.519176 -2.176685 -0.820053 H -1.456491 -1.398531 -2.327577 H -2.555818 -2.766378 -2.061413 C -3.166222 -0.749215 -1.410981 O -2.920991 0.385642 -1.043698 N -4.381096 -1.175361 -1.813583 H -4.540588 -2.160919 -1.895007 C -5.651833 -0.536032 -1.504831 H -5.611769 0.563714 -1.493058 H -6.419096 -0.847267 -2.193471 H -5.936193 -0.855043 -0.474440 NMA-30water-NPT-pos-1_05483 FINAL SINGLE POINT ENERGY -248.229722672947 Magnitude (Debye) : 4.07578 C -2.162620 -1.862418 -1.601940 H -1.515261 -2.174612 -0.818957 H -1.463941 -1.373112 -2.319281 H -2.568699 -2.767617 -2.066036 C -3.163167 -0.749698 -1.412480 O -2.916733 0.388371 -1.045568 N -4.390639 -1.174494 -1.809571 H -4.524536 -2.179136 -1.895347 C -5.656710 -0.534643 -1.506109 H -5.603180 0.559685 -1.481570 H -6.430608 -0.829694 -2.188273 H -5.949787 -0.853722 -0.484820 NMA-30water-NPT-pos-1_05484 FINAL SINGLE POINT ENERGY -248.229799183640 Magnitude (Debye) : 4.08084 C -2.171381 -1.860130 -1.605891 H -1.511175 -2.171478 -0.807727 H -1.474345 -1.354458 -2.310563 H -2.581953 -2.764480 -2.068497 C -3.161042 -0.751369 -1.413864 O -2.912115 0.391419 -1.047371 N -4.400142 -1.173722 -1.805547 H -4.506188 -2.195422 -1.894392 C -5.661407 -0.532712 -1.506373 H -5.591468 0.552411 -1.472918 H -6.442610 -0.813899 -2.187484 H -5.962595 -0.850386 -0.499269 NMA-30water-NPT-pos-1_05485 FINAL SINGLE POINT ENERGY -248.229375991104 Magnitude (Debye) : 4.09444 C -2.179251 -1.857395 -1.610836 H -1.510780 -2.165934 -0.791314 H -1.487079 -1.343319 -2.302284 H -2.594800 -2.756781 -2.068747 C -3.160183 -0.753864 -1.415042 O -2.907210 0.394578 -1.049174 N -4.409307 -1.173421 -1.801560 H -4.486829 -2.204475 -1.891582 C -5.665970 -0.530362 -1.505814 H -5.576848 0.544497 -1.467229 H -6.454566 -0.799779 -2.191479 H -5.975279 -0.846080 -0.514533 NMA-30water-NPT-pos-1_05486 FINAL SINGLE POINT ENERGY -248.228892511738 Magnitude (Debye) : 4.11219 C -2.185948 -1.854381 -1.616247 H -1.517572 -2.156843 -0.774630 H -1.500490 -1.339491 -2.295982 H -2.606993 -2.745630 -2.067226 C -3.160857 -0.756737 -1.415923 O -2.902116 0.397606 -1.051051 N -4.417858 -1.173793 -1.797639 H -4.468228 -2.203817 -1.886699 C -5.670506 -0.527757 -1.504781 H -5.559628 0.538881 -1.464488 H -6.465001 -0.786799 -2.199570 H -5.988790 -0.842019 -0.526835 NMA-30water-NPT-pos-1_05487 FINAL SINGLE POINT ENERGY -248.228932137570 Magnitude (Debye) : 4.13150 C -2.191353 -1.851185 -1.621620 H -1.533594 -2.143716 -0.761246 H -1.512225 -1.341939 -2.293615 H -2.618770 -2.733169 -2.064782 C -3.163249 -0.759515 -1.416434 O -2.896934 0.400250 -1.053069 N -4.425556 -1.174819 -1.793777 H -4.452315 -2.194328 -1.879920 C -5.675137 -0.525027 -1.503639 H -5.540258 0.537743 -1.464534 H -6.472055 -0.774254 -2.210418 H -6.003972 -0.839145 -0.533138 NMA-30water-NPT-pos-1_05488 FINAL SINGLE POINT ENERGY -248.229622601271 Magnitude (Debye) : 4.15144 C -2.195507 -1.847833 -1.626570 H -1.559061 -2.126792 -0.752860 H -1.519826 -1.349190 -2.297058 H -2.630647 -2.721964 -2.062405 C -3.167436 -0.761755 -1.416528 O -2.891755 0.402280 -1.055279 N -4.432211 -1.176251 -1.789923 H -4.440827 -2.180131 -1.871777 C -5.679941 -0.522209 -1.502620 H -5.519421 0.541570 -1.467056 H -6.474132 -0.761526 -2.222552 H -6.021071 -0.837674 -0.532423 NMA-30water-NPT-pos-1_05489 FINAL SINGLE POINT ENERGY -248.230658559600 Magnitude (Debye) : 4.17286 C -2.198577 -1.844283 -1.630925 H -1.592378 -2.106991 -0.749136 H -1.521553 -1.359915 -2.307388 H -2.643053 -2.714168 -2.060833 C -3.173378 -0.763085 -1.416196 O -2.886648 0.403512 -1.057709 N -4.437697 -1.177662 -1.785987 H -4.435037 -2.167634 -1.863014 C -5.684911 -0.519233 -1.501742 H -5.498105 0.548950 -1.471600 H -6.470391 -0.748265 -2.234815 H -6.039474 -0.836936 -0.526142 NMA-30water-NPT-pos-1_05490 FINAL SINGLE POINT ENERGY -248.231715863732 Magnitude (Debye) : 4.19770 C -2.200817 -1.840457 -1.634807 H -1.630379 -2.085798 -0.747757 H -1.517110 -1.373469 -2.324221 H -2.655948 -2.710748 -2.060212 C -3.180929 -0.763240 -1.415481 O -2.881667 0.403818 -1.060363 N -4.441966 -1.178615 -1.781868 H -4.435636 -2.163120 -1.854306 C -5.689939 -0.515957 -1.500840 H -5.477553 0.557251 -1.477572 H -6.460980 -0.734456 -2.246634 H -6.057890 -0.835646 -0.517519 NMA-30water-NPT-pos-1_05491 FINAL SINGLE POINT ENERGY -248.232522519480 Magnitude (Debye) : 4.22703 C -2.202522 -1.836280 -1.638628 H -1.668914 -2.065033 -0.744890 H -1.507803 -1.389973 -2.345558 H -2.668656 -2.711206 -2.059982 C -3.189847 -0.762082 -1.414476 O -2.876866 0.403144 -1.063221 N -4.445052 -1.178910 -1.777484 H -4.442808 -2.169328 -1.845951 C -5.694834 -0.512220 -1.499679 H -5.459087 0.563727 -1.484279 H -6.447031 -0.720399 -2.258122 H -6.074838 -0.832416 -0.510201 NMA-30water-NPT-pos-1_05492 FINAL SINGLE POINT ENERGY -248.232849152633 Magnitude (Debye) : 4.25954 C -2.203974 -1.831731 -1.642929 H -1.703946 -2.046404 -0.736539 H -1.496005 -1.409921 -2.368272 H -2.680030 -2.713960 -2.059090 C -3.199823 -0.759604 -1.413317 O -2.872305 0.401501 -1.066251 N -4.447085 -1.178716 -1.772796 H -4.456303 -2.183622 -1.837771 C -5.699359 -0.507896 -1.498050 H -5.443873 0.566475 -1.490985 H -6.430391 -0.706608 -2.269953 H -6.089136 -0.826204 -0.507080 NMA-30water-NPT-pos-1_05493 FINAL SINGLE POINT ENERGY -248.232755725367 Magnitude (Debye) : 4.29196 C -2.205363 -1.826880 -1.648114 H -1.732925 -2.030950 -0.720724 H -1.484278 -1.433597 -2.388992 H -2.688866 -2.717107 -2.056376 C -3.210495 -0.755920 -1.412173 O -2.868061 0.398971 -1.069410 N -4.448291 -1.178455 -1.767797 H -4.475387 -2.199714 -1.829324 C -5.703277 -0.502926 -1.495865 H -5.432715 0.564995 -1.496988 H -6.413141 -0.693660 -2.282995 H -6.100227 -0.816580 -0.509585 NMA-30water-NPT-pos-1_05494 FINAL SINGLE POINT ENERGY -248.232325094248 Magnitude (Debye) : 4.32043 C -2.206750 -1.821889 -1.654225 H -1.755492 -2.018740 -0.699102 H -1.474615 -1.460691 -2.404926 H -2.694313 -2.719154 -2.050946 C -3.221466 -0.751244 -1.411227 O -2.864215 0.395695 -1.072650 N -4.448989 -1.178566 -1.762496 H -4.498805 -2.211087 -1.820211 C -5.706403 -0.497339 -1.493206 H -5.425915 0.560349 -1.501698 H -6.397004 -0.682030 -2.297767 H -6.108334 -0.803824 -0.517415 NMA-30water-NPT-pos-1_05495 FINAL SINGLE POINT ENERGY -248.231385216489 Magnitude (Debye) : 4.34101 C -2.208123 -1.816971 -1.660935 H -1.772911 -2.009099 -0.676419 H -1.467987 -1.490184 -2.414417 H -2.696151 -2.719468 -2.042398 C -3.232326 -0.745874 -1.410663 O -2.860846 0.391866 -1.075916 N -4.449559 -1.179334 -1.756901 H -4.524924 -2.213459 -1.810270 C -5.708637 -0.491236 -1.490359 H -5.423244 0.554956 -1.504703 H -6.382911 -0.671973 -2.313967 H -6.114465 -0.788887 -0.528597 NMA-30water-NPT-pos-1_05496 FINAL SINGLE POINT ENERGY -248.229786401158 Magnitude (Debye) : 4.35018 C -2.209485 -1.812324 -1.667699 H -1.786877 -2.001105 -0.658307 H -1.464184 -1.520445 -2.417214 H -2.694874 -2.718412 -2.030897 C -3.242667 -0.740167 -1.410657 O -2.858017 0.387717 -1.079147 N -4.450394 -1.180810 -1.751011 H -4.552012 -2.205797 -1.799603 C -5.709950 -0.484768 -1.487769 H -5.424024 0.552000 -1.505802 H -6.370938 -0.663497 -2.330354 H -6.120229 -0.773203 -0.539925 NMA-30water-NPT-pos-1_05497 FINAL SINGLE POINT ENERGY -248.227861183176 Magnitude (Debye) : 4.34622 C -2.210910 -1.808094 -1.673927 H -1.798630 -1.993958 -0.649217 H -1.461883 -1.549457 -2.414450 H -2.691582 -2.717202 -2.017092 C -3.252107 -0.734514 -1.411369 O -2.855759 0.383506 -1.082276 N -4.451834 -1.182795 -1.744809 H -4.578543 -2.190487 -1.788552 C -5.710352 -0.478074 -1.485928 H -5.427373 0.554434 -1.504981 H -6.360596 -0.656433 -2.345097 H -6.127383 -0.758316 -0.547951 NMA-30water-NPT-pos-1_05498 FINAL SINGLE POINT ENERGY -248.225997849579 Magnitude (Debye) : 4.33123 C -2.212542 -1.804359 -1.679115 H -1.808616 -1.987136 -0.651310 H -1.459012 -1.575131 -2.408301 H -2.687703 -2.717486 -2.001926 C -3.260313 -0.729318 -1.412936 O -2.854067 0.379504 -1.085227 N -4.454115 -1.184862 -1.738255 H -4.603479 -2.172884 -1.777617 C -5.709865 -0.471226 -1.485198 H -5.432526 0.563830 -1.502349 H -6.351284 -0.650529 -2.356371 H -6.137149 -0.745368 -0.550413 NMA-30water-NPT-pos-1_05499 FINAL SINGLE POINT ENERGY -248.224723922911 Magnitude (Debye) : 4.31162 C -2.214568 -1.801159 -1.682953 H -1.816454 -1.980440 -0.664088 H -1.453487 -1.595687 -2.401286 H -2.684586 -2.720718 -1.986400 C -3.267025 -0.724960 -1.415470 O -2.852910 0.375971 -1.087926 N -4.457356 -1.186466 -1.731304 H -4.626355 -2.159760 -1.767337 C -5.708534 -0.464193 -1.485678 H -5.439071 0.579639 -1.498071 H -6.342671 -0.645554 -2.362926 H -6.149601 -0.734698 -0.547408 NMA-30water-NPT-pos-1_05500 FINAL SINGLE POINT ENERGY -248.224269895825 Magnitude (Debye) : 4.29545 C -2.217164 -1.798522 -1.685425 H -1.821005 -1.974001 -0.684416 H -1.444185 -1.609970 -2.395349 H -2.683097 -2.727514 -1.971354 C -3.272072 -0.721772 -1.419051 O -2.852250 0.373136 -1.090307 N -4.461584 -1.187162 -1.723922 H -4.646959 -2.156304 -1.758143 C -5.706449 -0.456857 -1.487181 H -5.446926 0.599356 -1.492360 H -6.334901 -0.641347 -2.364438 H -6.163590 -0.725842 -0.541390 NMA-30water-NPT-pos-1_05501 FINAL SINGLE POINT ENERGY -248.224268158287 Magnitude (Debye) : 4.28774 C -2.220446 -1.796499 -1.686841 H -1.820552 -1.968243 -0.706982 H -1.431694 -1.617597 -2.391189 H -2.683400 -2.737307 -1.957373 C -3.275386 -0.720006 -1.423717 O -2.852061 0.371174 -1.092328 N -4.466798 -1.186832 -1.716103 H -4.664741 -2.163079 -1.750244 C -5.703748 -0.449061 -1.489323 H -5.456111 0.619498 -1.485504 H -6.328619 -0.637832 -2.361581 H -6.177249 -0.717900 -0.535994 NMA-30water-NPT-pos-1_05502 FINAL SINGLE POINT ENERGY -248.224422751917 Magnitude (Debye) : 4.28837 C -2.224435 -1.795175 -1.687732 H -1.813250 -1.963708 -0.725622 H -1.418273 -1.618854 -2.388288 H -2.685016 -2.748511 -1.944802 C -3.276986 -0.719802 -1.429460 O -2.852336 0.370186 -1.093975 N -4.472984 -1.185707 -1.707874 H -4.678596 -2.175776 -1.743652 C -5.700606 -0.440663 -1.491669 H -5.466484 0.636802 -1.477902 H -6.324814 -0.634996 -2.355822 H -6.188725 -0.709986 -0.534556 NMA-30water-NPT-pos-1_05503 FINAL SINGLE POINT ENERGY -248.225200082605 Magnitude (Debye) : 4.29405 C -2.229036 -1.794664 -1.688600 H -1.798009 -1.960722 -0.735687 H -1.407049 -1.614465 -2.385535 H -2.687113 -2.759097 -1.933830 C -3.276972 -0.721175 -1.436214 O -2.853099 0.370183 -1.095269 N -4.480085 -1.184184 -1.699285 H -4.687352 -2.188017 -1.738293 C -5.697221 -0.431591 -1.493851 H -5.477591 0.649136 -1.470058 H -6.324498 -0.632815 -2.348967 H -6.196745 -0.701530 -0.539097 NMA-30water-NPT-pos-1_05504 FINAL SINGLE POINT ENERGY -248.227022204243 Magnitude (Debye) : 4.30110 C -2.234013 -1.795104 -1.689652 H -1.775491 -1.959054 -0.736346 H -1.400983 -1.605351 -2.381966 H -2.688843 -2.767275 -1.924584 C -3.275513 -0.724005 -1.443854 O -2.854389 0.371082 -1.096264 N -4.487950 -1.182608 -1.690402 H -4.690393 -2.194422 -1.734128 C -5.693818 -0.421870 -1.495655 H -5.488644 0.655991 -1.462541 H -6.328291 -0.631157 -2.342572 H -6.200921 -0.692419 -0.549871 NMA-30water-NPT-pos-1_05505 FINAL SINGLE POINT ENERGY -248.229258783625 Magnitude (Debye) : 4.30700 C -2.239005 -1.796615 -1.690733 H -1.748365 -1.957916 -0.730816 H -1.402095 -1.592466 -2.377247 H -2.689608 -2.772019 -1.917203 C -3.272832 -0.728056 -1.452200 O -2.856260 0.372722 -1.097043 N -4.496312 -1.181152 -1.681295 H -4.687972 -2.192295 -1.731219 C -5.690640 -0.411634 -1.497062 H -5.498583 0.658573 -1.455924 H -6.336059 -0.629682 -2.337458 H -6.201838 -0.683003 -0.565334 NMA-30water-NPT-pos-1_05506 FINAL SINGLE POINT ENERGY -248.230872608295 Magnitude (Debye) : 4.31094 C -2.243608 -1.799251 -1.691461 H -1.720470 -1.956348 -0.724305 H -1.411070 -1.576676 -2.371865 H -2.689202 -2.773329 -1.911888 C -3.269196 -0.732999 -1.461020 O -2.858749 0.374882 -1.097702 N -4.504786 -1.179777 -1.672027 H -4.681204 -2.182147 -1.729780 C -5.687918 -0.401110 -1.498237 H -5.506198 0.659502 -1.450708 H -6.346788 -0.627816 -2.333578 H -6.200930 -0.674008 -0.582447 NMA-30water-NPT-pos-1_05507 FINAL SINGLE POINT ENERGY -248.231301247169 Magnitude (Debye) : 4.31424 C -2.247472 -1.802960 -1.691414 H -1.695574 -1.953617 -0.721612 H -1.427206 -1.558677 -2.367108 H -2.687840 -2.772235 -1.908922 C -3.264902 -0.738450 -1.470047 O -2.861870 0.377310 -1.098340 N -4.512898 -1.178238 -1.662647 H -4.671882 -2.167556 -1.730196 C -5.685840 -0.390568 -1.499453 H -5.510325 0.662049 -1.447259 H -6.358814 -0.624830 -2.330281 H -6.200121 -0.666301 -0.597390 NMA-30water-NPT-pos-1_05508 FINAL SINGLE POINT ENERGY -248.231107928310 Magnitude (Debye) : 4.32019 C -2.250370 -1.807591 -1.690260 H -1.676486 -1.949420 -0.725743 H -1.448650 -1.538967 -2.364870 H -2.686069 -2.770531 -1.908650 C -3.260273 -0.744009 -1.478992 O -2.865610 0.379751 -1.099052 N -4.520149 -1.176149 -1.653190 H -4.662133 -2.154169 -1.733028 C -5.684547 -0.380250 -1.500961 H -5.510097 0.668931 -1.445779 H -6.370267 -0.619998 -2.326788 H -6.201181 -0.660525 -0.606747 NMA-30water-NPT-pos-1_05509 FINAL SINGLE POINT ENERGY -248.231255101285 Magnitude (Debye) : 4.33218 C -2.252208 -1.812939 -1.687832 H -1.664609 -1.943900 -0.737491 H -1.472979 -1.517913 -2.367235 H -2.684546 -2.770228 -1.911387 C -3.255653 -0.749293 -1.487564 O -2.869938 0.381971 -1.099919 N -4.526093 -1.173159 -1.643690 H -4.653904 -2.147317 -1.738900 C -5.684148 -0.370294 -1.502863 H -5.505171 0.681099 -1.446305 H -6.379553 -0.612762 -2.322623 H -6.204977 -0.656668 -0.608802 NMA-30water-NPT-pos-1_05510 FINAL SINGLE POINT ENERGY -248.231943127574 Magnitude (Debye) : 4.35068 C -2.253018 -1.818792 -1.684199 H -1.659735 -1.937591 -0.755402 H -1.498027 -1.495967 -2.375837 H -2.683749 -2.772842 -1.917283 C -3.251385 -0.753964 -1.495486 O -2.874810 0.383774 -1.101014 N -4.530418 -1.169173 -1.634201 H -4.648470 -2.148865 -1.748224 C -5.684738 -0.360709 -1.505042 H -5.495834 0.697227 -1.448742 H -6.385698 -0.602857 -2.317857 H -6.211074 -0.653861 -0.604223 NMA-30water-NPT-pos-1_05511 FINAL SINGLE POINT ENERGY -248.232250836757 Magnitude (Debye) : 4.37224 C -2.252932 -1.824961 -1.679722 H -1.659971 -1.931328 -0.775932 H -1.522642 -1.473960 -2.391156 H -2.683706 -2.778769 -1.926174 C -3.247792 -0.757749 -1.502504 O -2.880181 0.385006 -1.102394 N -4.532971 -1.164448 -1.624821 H -4.646313 -2.155847 -1.760885 C -5.686370 -0.351399 -1.507198 H -5.482913 0.714312 -1.452868 H -6.388499 -0.590354 -2.313170 H -6.217994 -0.650574 -0.595613 NMA-30water-NPT-pos-1_05512 FINAL SINGLE POINT ENERGY -248.231503104342 Magnitude (Debye) : 4.39158 C -2.252174 -1.831286 -1.675053 H -1.661942 -1.926103 -0.793942 H -1.546892 -1.453289 -2.412152 H -2.683941 -2.787125 -1.937488 C -3.245143 -0.760456 -1.508400 O -2.886001 0.385560 -1.104106 N -4.533754 -1.159461 -1.615687 H -4.647365 -2.162350 -1.776227 C -5.689016 -0.342232 -1.508956 H -5.467554 0.728925 -1.458351 H -6.388482 -0.575643 -2.309745 H -6.223937 -0.645108 -0.586327 NMA-30water-NPT-pos-1_05513 FINAL SINGLE POINT ENERGY -248.230456035249 Magnitude (Debye) : 4.40426 C -2.251018 -1.837629 -1.670995 H -1.661660 -1.922840 -0.804079 H -1.571589 -1.435790 -2.436490 H -2.683648 -2.796148 -1.950267 C -3.243629 -0.761978 -1.512999 O -2.892224 0.385379 -1.106184 N -4.532907 -1.154683 -1.606954 H -4.651309 -2.162677 -1.793329 C -5.692552 -0.333102 -1.509976 H -5.450971 0.738412 -1.464771 H -6.386656 -0.559340 -2.308997 H -6.227478 -0.636068 -0.579327 NMA-30water-NPT-pos-1_05514 FINAL SINGLE POINT ENERGY -248.230486677354 Magnitude (Debye) : 4.40766 C -2.249696 -1.843864 -1.668236 H -1.656229 -1.922113 -0.803167 H -1.597492 -1.423338 -2.461229 H -2.682011 -2.803915 -1.963309 C -3.243342 -0.762305 -1.516164 O -2.898794 0.384459 -1.108645 N -4.530681 -1.150426 -1.598760 H -4.657742 -2.153471 -1.811348 C -5.696759 -0.323968 -1.510040 H -5.434220 0.741616 -1.471663 H -6.384088 -0.542142 -2.312144 H -6.227982 -0.622666 -0.576449 NMA-30water-NPT-pos-1_05515 FINAL SINGLE POINT ENERGY -248.231626124021 Magnitude (Debye) : 4.40095 C -2.248285 -1.849867 -1.667086 H -1.645447 -1.923979 -0.792255 H -1.624696 -1.417396 -2.483614 H -2.678507 -2.809029 -1.975375 C -3.244267 -0.761528 -1.517807 O -2.905636 0.382852 -1.111478 N -4.527397 -1.146785 -1.591202 H -4.666258 -2.134514 -1.829803 C -5.701359 -0.314875 -1.509107 H -5.418021 0.739124 -1.478557 H -6.381408 -0.524664 -2.319721 H -6.225740 -0.604843 -0.578073 NMA-30water-NPT-pos-1_05516 FINAL SINGLE POINT ENERGY -248.232549122330 Magnitude (Debye) : 4.38508 C -2.246693 -1.855501 -1.667428 H -1.631785 -1.928072 -0.776292 H -1.652381 -1.418676 -2.501703 H -2.673100 -2.811036 -1.985397 C -3.246286 -0.759836 -1.517879 O -2.912647 0.380679 -1.114641 N -4.523408 -1.143637 -1.584309 H -4.676545 -2.108687 -1.848794 C -5.706036 -0.305943 -1.507337 H -5.402661 0.733119 -1.485023 H -6.378508 -0.507338 -2.331248 H -6.221950 -0.583255 -0.583040 NMA-30water-NPT-pos-1_05517 FINAL SINGLE POINT ENERGY -248.232190898312 Magnitude (Debye) : 4.36280 C -2.244786 -1.860612 -1.668878 H -1.618816 -1.933838 -0.761678 H -1.678865 -1.426978 -2.514765 H -2.666320 -2.810557 -1.992638 C -3.249202 -0.757514 -1.516387 O -2.919700 0.378121 -1.118056 N -4.519078 -1.140702 -1.578045 H -4.688457 -2.081217 -1.869083 C -5.710469 -0.297332 -1.505069 H -5.388026 0.726831 -1.490720 H -6.374616 -0.490417 -2.345270 H -6.218539 -0.559141 -0.588871 NMA-30water-NPT-pos-1_05518 FINAL SINGLE POINT ENERGY -248.230918483679 Magnitude (Debye) : 4.33809 C -2.242502 -1.865047 -1.670971 H -1.609596 -1.940729 -0.753841 H -1.701833 -1.441211 -2.523419 H -2.659195 -2.809114 -1.996741 C -3.252770 -0.754917 -1.513398 O -2.926658 0.375420 -1.121618 N -4.514789 -1.137673 -1.572335 H -4.701929 -2.057813 -1.891799 C -5.714359 -0.289186 -1.502738 H -5.373816 0.723578 -1.495417 H -6.368690 -0.474049 -2.359763 H -6.217757 -0.534036 -0.592440 NMA-30water-NPT-pos-1_05519 FINAL SINGLE POINT ENERGY -248.229854823186 Magnitude (Debye) : 4.31409 C -2.239915 -1.868682 -1.673292 H -1.605803 -1.948290 -0.755948 H -1.718709 -1.459580 -2.529462 H -2.653038 -2.808675 -1.997652 C -3.256728 -0.752448 -1.509039 O -2.933388 0.372857 -1.125204 N -4.510966 -1.134414 -1.567125 H -4.716581 -2.041936 -1.917623 C -5.717450 -0.281565 -1.500742 H -5.359896 0.725601 -1.498978 H -6.359914 -0.458382 -2.372723 H -6.221457 -0.509325 -0.591193 NMA-30water-NPT-pos-1_05520 FINAL SINGLE POINT ENERGY -248.229493738398 Magnitude (Debye) : 4.29104 C -2.237237 -1.871453 -1.675569 H -1.607448 -1.956187 -0.768475 H -1.727194 -1.480003 -2.535274 H -2.649116 -2.810966 -1.995456 C -3.260809 -0.750507 -1.503490 O -2.939773 0.370725 -1.128692 N -4.508088 -1.131085 -1.562450 H -4.731270 -2.032972 -1.945899 C -5.719546 -0.274412 -1.499285 H -5.346612 0.733244 -1.501312 H -6.348057 -0.443618 -2.382687 H -6.230314 -0.485850 -0.584517 NMA-30water-NPT-pos-1_05521 FINAL SINGLE POINT ENERGY -248.229406724975 Magnitude (Debye) : 4.26659 C -2.234787 -1.873368 -1.677775 H -1.612837 -1.964242 -0.789149 H -1.725905 -1.500676 -2.542827 H -2.648301 -2.816775 -1.990208 C -3.264755 -0.749449 -1.496962 O -2.945711 0.369294 -1.131966 N -4.506660 -1.128069 -1.558431 H -4.744168 -2.027102 -1.974583 C -5.720526 -0.267568 -1.498314 H -5.334846 0.744964 -1.502329 H -6.333621 -0.430023 -2.389068 H -6.243477 -0.463812 -0.574288 NMA-30water-NPT-pos-1_05522 FINAL SINGLE POINT ENERGY -248.229185179072 Magnitude (Debye) : 4.23813 C -2.232949 -1.874491 -1.680189 H -1.618726 -1.972461 -0.813224 H -1.714930 -1.520571 -2.552669 H -2.650860 -2.825588 -1.981879 C -3.268333 -0.749536 -1.489682 O -2.951128 0.368780 -1.134932 N -4.507131 -1.125780 -1.555219 H -4.753396 -2.019881 -2.001094 C -5.720334 -0.260814 -1.497561 H -5.325729 0.758160 -1.501952 H -6.317789 -0.417907 -2.392249 H -6.258955 -0.443044 -0.564113 NMA-30water-NPT-pos-1_05523 FINAL SINGLE POINT ENERGY -248.229271995962 Magnitude (Debye) : 4.20467 C -2.232099 -1.874917 -1.683338 H -1.621013 -1.981013 -0.834551 H -1.695944 -1.539535 -2.563567 H -2.656477 -2.835765 -1.970440 C -3.271357 -0.750913 -1.481868 O -2.955981 0.369317 -1.137523 N -4.509805 -1.124501 -1.552917 H -4.757700 -2.008375 -2.023336 C -5.718964 -0.253939 -1.496680 H -5.320226 0.770228 -1.500158 H -6.302176 -0.407564 -2.393403 H -6.274418 -0.423376 -0.557839 NMA-30water-NPT-pos-1_05524 FINAL SINGLE POINT ENERGY -248.230581185234 Magnitude (Debye) : 4.16737 C -2.232473 -1.874762 -1.687746 H -1.616314 -1.990045 -0.847897 H -1.671780 -1.557957 -2.573070 H -2.664457 -2.845131 -1.956011 C -3.273706 -0.753595 -1.473710 O -2.960245 0.370943 -1.139693 N -4.514766 -1.124304 -1.551532 H -4.756817 -1.992121 -2.040368 C -5.716434 -0.246786 -1.495373 H -5.318770 0.779400 -1.497022 H -6.288430 -0.399192 -2.394044 H -6.287920 -0.404866 -0.558272 NMA-30water-NPT-pos-1_05525 FINAL SINGLE POINT ENERGY -248.233050309754 Magnitude (Debye) : 4.12900 C -2.234037 -1.874161 -1.693611 H -1.603923 -1.999341 -0.851644 H -1.645688 -1.576288 -2.578573 H -2.673989 -2.851681 -1.938969 C -3.275324 -0.757471 -1.465359 O -2.963911 0.373590 -1.141415 N -4.521850 -1.125040 -1.550943 H -4.751555 -1.973248 -2.052724 C -5.712788 -0.239295 -1.493491 H -5.321075 0.785178 -1.492732 H -6.277762 -0.392793 -2.395397 H -6.298334 -0.387859 -0.566469 NMA-30water-NPT-pos-1_05526 FINAL SINGLE POINT ENERGY -248.235291205944 Magnitude (Debye) : 4.09421 C -2.236465 -1.873271 -1.700676 H -1.586463 -2.008140 -0.848530 H -1.620653 -1.594715 -2.578257 H -2.684378 -2.854109 -1.919990 C -3.276230 -0.762323 -1.456936 O -2.966985 0.377101 -1.142677 N -4.530664 -1.126369 -1.550912 H -4.743605 -1.955991 -2.062375 C -5.708106 -0.231515 -1.491099 H -5.326144 0.788418 -1.487578 H -6.270614 -0.388102 -2.397866 H -6.305569 -0.372958 -0.581547 NMA-30water-NPT-pos-1_05527 FINAL SINGLE POINT ENERGY -248.236198241260 Magnitude (Debye) : 4.06800 C -2.239294 -1.872246 -1.708364 H -1.568505 -2.015361 -0.843636 H -1.598925 -1.613029 -2.571637 H -2.695194 -2.852092 -1.900017 C -3.276519 -0.767843 -1.448538 O -2.969491 0.381248 -1.143480 N -4.540677 -1.127878 -1.551141 H -4.735051 -1.945272 -2.072047 C -5.702521 -0.223593 -1.488477 H -5.332445 0.791080 -1.481924 H -6.266618 -0.384574 -2.400899 H -6.310599 -0.360936 -0.600869 NMA-30water-NPT-pos-1_05528 FINAL SINGLE POINT ENERGY -248.235827623383 Magnitude (Debye) : 4.05285 C -2.242108 -1.871209 -1.715998 H -1.554561 -2.020005 -0.841748 H -1.581755 -1.630647 -2.559736 H -2.706333 -2.846313 -1.880172 C -3.276346 -0.773667 -1.440256 O -2.971477 0.385753 -1.143839 N -4.551323 -1.129263 -1.551385 H -4.727623 -1.944270 -2.083722 C -5.696210 -0.215730 -1.486058 H -5.338242 0.795603 -1.476148 H -6.264834 -0.381443 -2.403321 H -6.315217 -0.352604 -0.620646 NMA-30water-NPT-pos-1_05529 FINAL SINGLE POINT ENERGY -248.234808354392 Magnitude (Debye) : 4.04704 C -2.244662 -1.870229 -1.722948 H -1.547805 -2.021437 -0.845832 H -1.569313 -1.646706 -2.544961 H -2.717965 -2.838245 -1.861643 C -3.275906 -0.779401 -1.432183 O -2.973008 0.390311 -1.143781 N -4.562081 -1.130487 -1.551558 H -4.722177 -1.952340 -2.097148 C -5.689381 -0.208108 -1.484288 H -5.342021 0.803944 -1.470579 H -6.264143 -0.377845 -2.403907 H -6.321372 -0.348596 -0.637058 NMA-30water-NPT-pos-1_05530 FINAL SINGLE POINT ENERGY -248.233455456958 Magnitude (Debye) : 4.04517 C -2.246912 -1.869335 -1.728710 H -1.549611 -2.019477 -0.856597 H -1.560837 -1.660215 -2.530680 H -2.730394 -2.829724 -1.845557 C -3.275412 -0.784643 -1.424415 O -2.974162 0.394613 -1.143342 N -4.572491 -1.131762 -1.551741 H -4.718842 -1.965285 -2.109817 C -5.682282 -0.200821 -1.483468 H -5.342870 0.816639 -1.465434 H -6.263602 -0.372955 -2.401907 H -6.330168 -0.349115 -0.647639 NMA-30water-NPT-pos-1_05531 FINAL SINGLE POINT ENERGY -248.231933309222 Magnitude (Debye) : 4.04143 C -2.249002 -1.868533 -1.732969 H -1.559469 -2.014410 -0.872528 H -1.555116 -1.670260 -2.520458 H -2.743831 -2.822410 -1.832881 C -3.275074 -0.789018 -1.417057 O -2.975023 0.398369 -1.142565 N -4.582148 -1.133385 -1.552079 H -4.717539 -1.977742 -2.118453 C -5.675220 -0.193849 -1.483658 H -5.340633 0.832410 -1.460794 H -6.262675 -0.366105 -2.397335 H -6.341079 -0.353737 -0.652203 NMA-30water-NPT-pos-1_05532 FINAL SINGLE POINT ENERGY -248.230431289509 Magnitude (Debye) : 4.03142 C -2.251214 -1.867824 -1.735667 H -1.575061 -2.006947 -0.890112 H -1.551267 -1.676234 -2.517043 H -2.758177 -2.817286 -1.824364 C -3.275090 -0.792208 -1.410218 O -2.975676 0.401327 -1.141489 N -4.590688 -1.135562 -1.552678 H -4.718342 -1.985538 -2.120581 C -5.668547 -0.187090 -1.484676 H -5.335747 0.848621 -1.456627 H -6.261316 -0.356859 -2.391015 H -6.352014 -0.361415 -0.652619 NMA-30water-NPT-pos-1_05533 FINAL SINGLE POINT ENERGY -248.229200619399 Magnitude (Debye) : 4.01340 C -2.253883 -1.867201 -1.737033 H -1.592599 -1.998143 -0.904386 H -1.549444 -1.678002 -2.521458 H -2.772896 -2.814420 -1.820488 C -3.275633 -0.793981 -1.404014 O -2.976193 0.403293 -1.140141 N -4.597797 -1.138322 -1.553542 H -4.721552 -1.986944 -2.115377 C -5.662591 -0.180429 -1.486203 H -5.328894 0.862279 -1.452822 H -6.259885 -0.345033 -2.384399 H -6.360169 -0.370711 -0.651674 NMA-30water-NPT-pos-1_05534 FINAL SINGLE POINT ENERGY -248.228687210142 Magnitude (Debye) : 3.98870 C -2.257299 -1.866647 -1.737496 H -1.607794 -1.989166 -0.910241 H -1.550986 -1.675890 -2.532700 H -2.787059 -2.813088 -1.821432 C -3.276830 -0.794218 -1.398555 O -2.976621 0.404144 -1.138533 N -4.603202 -1.141472 -1.554559 H -4.727647 -1.983044 -2.103872 C -5.657579 -0.173799 -1.487901 H -5.320666 0.871014 -1.449224 H -6.258934 -0.330663 -2.379200 H -6.363052 -0.380108 -0.651882 NMA-30water-NPT-pos-1_05535 FINAL SINGLE POINT ENERGY -248.229303765231 Magnitude (Debye) : 3.96204 C -2.261597 -1.866144 -1.737473 H -1.617575 -1.980970 -0.904576 H -1.557853 -1.670531 -2.548236 H -2.799559 -2.812165 -1.827039 C -3.278764 -0.792921 -1.393947 O -2.976982 0.403834 -1.136657 N -4.606688 -1.144623 -1.555520 H -4.737196 -1.977496 -2.088712 C -5.653612 -0.167218 -1.489505 H -5.311362 0.873731 -1.445646 H -6.258913 -0.313933 -2.376925 H -6.359205 -0.388286 -0.654745 NMA-30water-NPT-pos-1_05536 FINAL SINGLE POINT ENERGY -248.230991598914 Magnitude (Debye) : 3.94071 C -2.266685 -1.865679 -1.737149 H -1.621609 -1.974038 -0.888190 H -1.571775 -1.662643 -2.564934 H -2.809397 -2.810599 -1.836823 C -3.281476 -0.790219 -1.390291 O -2.977278 0.402400 -1.134491 N -4.608126 -1.147270 -1.556181 H -4.750741 -1.975366 -2.073307 C -5.650692 -0.160804 -1.490899 H -5.300922 0.870847 -1.441874 H -6.259895 -0.295096 -2.378420 H -6.348547 -0.394314 -0.660472 NMA-30water-NPT-pos-1_05537 FINAL SINGLE POINT ENERGY -248.233144045009 Magnitude (Debye) : 3.93171 C -2.272302 -1.865237 -1.736416 H -1.622236 -1.968439 -0.865627 H -1.593570 -1.652836 -2.579979 H -2.815929 -2.807780 -1.850035 C -3.284971 -0.786359 -1.387681 O -2.977507 0.399952 -1.132010 N -4.607507 -1.148985 -1.556381 H -4.768483 -1.980687 -2.060209 C -5.648752 -0.154749 -1.492141 H -5.288953 0.864165 -1.437677 H -6.261437 -0.274434 -2.383608 H -6.332439 -0.397762 -0.667960 NMA-30water-NPT-pos-1_05538 FINAL SINGLE POINT ENERGY -248.234966188106 Magnitude (Debye) : 3.93776 C -2.278156 -1.864781 -1.734995 H -1.622906 -1.964086 -0.843059 H -1.622841 -1.641494 -2.591516 H -2.819029 -2.803715 -1.865765 C -3.289220 -0.781682 -1.386196 O -2.977661 0.396664 -1.129189 N -4.604978 -1.149606 -1.556154 H -4.789816 -1.993794 -2.049538 C -5.647665 -0.149276 -1.493450 H -5.274869 0.856358 -1.432815 H -6.262650 -0.252264 -2.391547 H -6.313476 -0.398723 -0.675001 NMA-30water-NPT-pos-1_05539 FINAL SINGLE POINT ENERGY -248.235963518782 Magnitude (Debye) : 3.95632 C -2.284050 -1.864244 -1.732585 H -1.626568 -1.960931 -0.826033 H -1.657974 -1.628708 -2.598967 H -2.819104 -2.799014 -1.883047 C -3.294155 -0.776592 -1.385891 O -2.977726 0.392759 -1.126006 N -4.600852 -1.149283 -1.555724 H -4.813090 -2.010928 -2.038967 C -5.647252 -0.144560 -1.495132 H -5.258155 0.850084 -1.427085 H -6.262464 -0.228979 -2.400772 H -6.294945 -0.397701 -0.678814 NMA-30water-NPT-pos-1_05540 FINAL SINGLE POINT ENERGY -248.236362750640 Magnitude (Debye) : 3.98221 C -2.289938 -1.863548 -1.728961 H -1.634826 -1.959016 -0.818173 H -1.696401 -1.614273 -2.603017 H -2.816981 -2.794666 -1.900940 C -3.299670 -0.771518 -1.386787 O -2.977688 0.388491 -1.122443 N -4.595581 -1.148311 -1.555395 H -4.835962 -2.026557 -2.025323 C -5.647296 -0.140669 -1.497465 H -5.238746 0.846974 -1.420376 H -6.259970 -0.205080 -2.409755 H -6.279907 -0.395313 -0.677025 NMA-30water-NPT-pos-1_05541 FINAL SINGLE POINT ENERGY -248.236713447806 Magnitude (Debye) : 4.01089 C -2.295924 -1.862634 -1.724045 H -1.647656 -1.958459 -0.820672 H -1.735080 -1.597789 -2.605242 H -2.813679 -2.791695 -1.918574 C -3.305627 -0.766870 -1.388861 O -2.977535 0.384118 -1.118488 N -4.589701 -1.146952 -1.555430 H -4.856081 -2.036102 -2.006246 C -5.647591 -0.137541 -1.500559 H -5.217318 0.847007 -1.412725 H -6.254696 -0.181177 -2.417339 H -6.270158 -0.391884 -0.668857 NMA-30water-NPT-pos-1_05542 FINAL SINGLE POINT ENERGY -248.236922338732 Magnitude (Debye) : 4.03990 C -2.302228 -1.861470 -1.717975 H -1.663354 -1.959427 -0.832130 H -1.771158 -1.578876 -2.607360 H -2.810137 -2.790765 -1.935148 C -3.311851 -0.763007 -1.392039 O -2.977255 0.379887 -1.114139 N -4.583767 -1.145316 -1.555996 H -4.871684 -2.037508 -1.980945 C -5.647964 -0.135022 -1.504283 H -5.195278 0.848657 -1.404340 H -6.246747 -0.157945 -2.423015 H -6.265680 -0.387210 -0.655820 NMA-30water-NPT-pos-1_05543 FINAL SINGLE POINT ENERGY -248.236245960057 Magnitude (Debye) : 4.06925 C -2.309135 -1.860047 -1.711158 H -1.678615 -1.962153 -0.848658 H -1.802587 -1.557478 -2.610317 H -2.806996 -2.791893 -1.949921 C -3.318120 -0.760189 -1.396186 O -2.976831 0.376001 -1.109399 N -4.578280 -1.143334 -1.557143 H -4.881989 -2.031746 -1.950272 C -5.648252 -0.132916 -1.508280 H -5.174418 0.849708 -1.395570 H -6.236781 -0.136056 -2.427022 H -6.264967 -0.380700 -0.641286 NMA-30water-NPT-pos-1_05544 FINAL SINGLE POINT ENERGY -248.234418082721 Magnitude (Debye) : 4.10143 C -2.316940 -1.858360 -1.704257 H -1.689052 -1.966922 -0.864625 H -1.828413 -1.534116 -2.613736 H -2.804542 -2.794446 -1.962222 C -3.324171 -0.758557 -1.401107 O -2.976240 0.372605 -1.104280 N -4.573646 -1.140760 -1.558826 H -4.887382 -2.022697 -1.916408 C -5.648289 -0.131043 -1.512091 H -5.156445 0.848205 -1.386835 H -6.225856 -0.116110 -2.430230 H -6.265953 -0.371772 -0.629240 NMA-30water-NPT-pos-1_05545 FINAL SINGLE POINT ENERGY -248.232438782511 Magnitude (Debye) : 4.14074 C -2.325846 -1.856405 -1.698009 H -1.690610 -1.973944 -0.874659 H -1.848604 -1.509911 -2.616081 H -2.802803 -2.797400 -1.971501 C -3.329718 -0.758117 -1.406557 O -2.975466 0.369775 -1.098812 N -4.570171 -1.137247 -1.560949 H -4.889283 -2.016217 -1.882176 C -5.647916 -0.129262 -1.515294 H -5.142583 0.843146 -1.378540 H -6.215160 -0.098578 -2.433813 H -6.266899 -0.360198 -0.623022 NMA-30water-NPT-pos-1_05546 FINAL SINGLE POINT ENERGY -248.231584043120 Magnitude (Debye) : 4.18975 C -2.335823 -1.854209 -1.692930 H -1.681712 -1.983040 -0.876470 H -1.863608 -1.486357 -2.615404 H -2.801724 -2.799730 -1.977392 C -3.334477 -0.758747 -1.412250 O -2.974513 0.367523 -1.093044 N -4.568105 -1.132506 -1.563442 H -4.889405 -2.017825 -1.849934 C -5.647011 -0.127486 -1.517627 H -5.133329 0.834802 -1.370998 H -6.205679 -0.083788 -2.438755 H -6.266943 -0.346272 -0.624507 NMA-30water-NPT-pos-1_05547 FINAL SINGLE POINT ENERGY -248.231687080923 Magnitude (Debye) : 4.24563 C -2.346516 -1.851851 -1.689120 H -1.664543 -1.993379 -0.872220 H -1.873940 -1.464996 -2.610149 H -2.801311 -2.800750 -1.979785 C -3.338200 -0.760215 -1.417875 O -2.973399 0.365802 -1.087040 N -4.567697 -1.126522 -1.566330 H -4.888557 -2.029527 -1.820522 C -5.645516 -0.125684 -1.519057 H -5.128380 0.824716 -1.364376 H -6.197899 -0.071942 -2.445396 H -6.266308 -0.330808 -0.633753 NMA-30water-NPT-pos-1_05548 FINAL SINGLE POINT ENERGY -248.231418555099 Magnitude (Debye) : 4.29781 C -2.357340 -1.849460 -1.686346 H -1.644059 -2.003612 -0.866904 H -1.879954 -1.447130 -2.599686 H -2.801726 -2.800292 -1.978859 C -3.340715 -0.762210 -1.423116 O -2.972158 0.364525 -1.080876 N -4.569204 -1.119647 -1.569726 H -4.886098 -2.048344 -1.793249 C -5.643436 -0.123865 -1.519791 H -5.126726 0.815400 -1.358696 H -6.191706 -0.063132 -2.453261 H -6.266305 -0.315046 -0.649001 NMA-30water-NPT-pos-1_05549 FINAL SINGLE POINT ENERGY -248.230351975454 Magnitude (Debye) : 4.33291 C -2.367673 -1.847190 -1.684260 H -1.625761 -2.012305 -0.865512 H -1.881767 -1.433652 -2.584510 H -2.803301 -2.798713 -1.975083 C -3.341971 -0.764379 -1.427673 O -2.970831 0.363578 -1.074638 N -4.572814 -1.112458 -1.573761 H -4.880687 -2.068163 -1.766904 C -5.640834 -0.122043 -1.520222 H -5.126984 0.809711 -1.353887 H -6.186540 -0.057338 -2.461274 H -6.269082 -0.300452 -0.667088 NMA-30water-NPT-pos-1_05550 FINAL SINGLE POINT ENERGY -248.229474777165 Magnitude (Debye) : 4.34072 C -2.377002 -1.845204 -1.682549 H -1.613991 -2.018333 -0.871201 H -1.879296 -1.424980 -2.566160 H -2.806487 -2.796740 -1.969154 C -3.342068 -0.766365 -1.431287 O -2.969473 0.362838 -1.068412 N -4.578537 -1.105522 -1.578512 H -4.871444 -2.082930 -1.740717 C -5.637822 -0.120196 -1.520802 H -5.127914 0.809943 -1.349891 H -6.181695 -0.054392 -2.468224 H -6.276982 -0.288425 -0.684404 NMA-30water-NPT-pos-1_05551 FINAL SINGLE POINT ENERGY -248.229839668666 Magnitude (Debye) : 4.31741 C -2.384994 -1.843655 -1.681009 H -1.611153 -2.021076 -0.884713 H -1.872363 -1.421101 -2.546924 H -2.811728 -2.795183 -1.961887 C -3.341257 -0.767837 -1.433751 O -2.968136 0.362186 -1.062280 N -4.586156 -1.099233 -1.583976 H -4.858570 -2.088813 -1.714671 C -5.634559 -0.118221 -1.521873 H -5.128932 0.816937 -1.346771 H -6.176623 -0.053953 -2.473235 H -6.291498 -0.279941 -0.698304 NMA-30water-NPT-pos-1_05552 FINAL SINGLE POINT ENERGY -248.231176911751 Magnitude (Debye) : 4.26658 C -2.391514 -1.842671 -1.679581 H -1.617441 -2.020500 -0.904378 H -1.860912 -1.421726 -2.529334 H -2.819311 -2.794612 -1.954083 C -3.339884 -0.768520 -1.434921 O -2.966857 0.361518 -1.056311 N -4.595220 -1.093752 -1.590073 H -4.843371 -2.085030 -1.689390 C -5.631266 -0.115930 -1.523537 H -5.130319 0.829691 -1.344740 H -6.171114 -0.055498 -2.476060 H -6.312281 -0.275301 -0.708263 NMA-30water-NPT-pos-1_05553 FINAL SINGLE POINT ENERGY -248.232020817667 Magnitude (Debye) : 4.19612 C -2.396625 -1.842335 -1.678378 H -1.630767 -2.017198 -0.926303 H -1.845278 -1.426525 -2.515574 H -2.829245 -2.795121 -1.946423 C -3.338335 -0.768208 -1.434716 O -2.965646 0.360753 -1.050551 N -4.605096 -1.088990 -1.596672 H -4.828015 -2.073962 -1.665843 C -5.628233 -0.113081 -1.525644 H -5.132988 0.845741 -1.344091 H -6.165360 -0.058358 -2.477151 H -6.336962 -0.274146 -0.715899 NMA-30water-NPT-pos-1_05554 FINAL SINGLE POINT ENERGY -248.231414054978 Magnitude (Debye) : 4.11689 C -2.400571 -1.842665 -1.677709 H -1.647014 -2.012339 -0.944832 H -1.826432 -1.435345 -2.506966 H -2.841232 -2.796299 -1.939412 C -3.336985 -0.766790 -1.433135 O -2.964499 0.359843 -1.045028 N -4.615068 -1.084659 -1.603620 H -4.815121 -2.060638 -1.644999 C -5.625795 -0.109431 -1.527908 H -5.138003 0.862074 -1.345060 H -6.159907 -0.061769 -2.477526 H -6.361990 -0.275705 -0.723875 NMA-30water-NPT-pos-1_05555 FINAL SINGLE POINT ENERGY -248.230238910674 Magnitude (Debye) : 4.04029 C -2.403691 -1.843624 -1.677997 H -1.661128 -2.007412 -0.953790 H -1.806017 -1.448277 -2.503728 H -2.854712 -2.797399 -1.933355 C -3.336158 -0.764258 -1.430253 O -2.963404 0.358780 -1.039752 N -4.624445 -1.080386 -1.610780 H -4.807174 -2.051088 -1.627513 C -5.624302 -0.104794 -1.530056 H -5.146123 0.876081 -1.347708 H -6.155490 -0.064948 -2.478471 H -6.383851 -0.279088 -0.734581 NMA-30water-NPT-pos-1_05556 FINAL SINGLE POINT ENERGY -248.230241467897 Magnitude (Debye) : 3.97519 C -2.406242 -1.845146 -1.679593 H -1.669430 -2.003658 -0.948798 H -1.786102 -1.465541 -2.505070 H -2.868977 -2.797640 -1.928360 C -3.336107 -0.760720 -1.426219 O -2.962349 0.357605 -1.034711 N -4.632658 -1.075917 -1.618047 H -4.805833 -2.049385 -1.613572 C -5.624068 -0.099080 -1.531933 H -5.157515 0.886221 -1.351847 H -6.152782 -0.067160 -2.481123 H -6.399981 -0.283502 -0.749301 NMA-30water-NPT-pos-1_05557 FINAL SINGLE POINT ENERGY -248.231688063660 Magnitude (Debye) : 3.92568 C -2.408216 -1.847179 -1.682546 H -1.671942 -2.001528 -0.929621 H -1.768750 -1.487272 -2.509557 H -2.883298 -2.796489 -1.924354 C -3.336995 -0.756388 -1.421236 O -2.961322 0.356397 -1.029873 N -4.639308 -1.071287 -1.625338 H -4.811523 -2.055111 -1.603067 C -5.625337 -0.092318 -1.533555 H -5.171672 0.892345 -1.357033 H -6.152145 -0.067765 -2.486098 H -6.409260 -0.288383 -0.767914 NMA-30water-NPT-pos-1_05558 FINAL SINGLE POINT ENERGY -248.233144489242 Magnitude (Debye) : 3.89165 C -2.409357 -1.849693 -1.686550 H -1.672416 -2.000678 -0.900403 H -1.755591 -1.513298 -2.515589 H -2.897072 -2.793846 -1.921130 C -3.338898 -0.751563 -1.415554 O -2.960310 0.355272 -1.025188 N -4.644187 -1.066785 -1.632581 H -4.823568 -2.063718 -1.595879 C -5.628266 -0.084662 -1.535118 H -5.187487 0.895701 -1.362606 H -6.153503 -0.066260 -2.493299 H -6.412172 -0.293473 -0.788926 NMA-30water-NPT-pos-1_05559 FINAL SINGLE POINT ENERGY -248.233650287192 Magnitude (Debye) : 3.87119 C -2.409367 -1.852658 -1.691085 H -1.675978 -2.000462 -0.867529 H -1.747505 -1.543016 -2.521861 H -2.909931 -2.790079 -1.918412 C -3.341816 -0.746604 -1.409448 O -2.959312 0.354360 -1.020601 N -4.647257 -1.062753 -1.639707 H -4.840678 -2.069342 -1.592017 C -5.632898 -0.076359 -1.536968 H -5.203478 0.898584 -1.367793 H -6.156397 -0.062292 -2.501994 H -6.410702 -0.298862 -0.809726 NMA-30water-NPT-pos-1_05560 FINAL SINGLE POINT ENERGY -248.233704763143 Magnitude (Debye) : 3.86255 C -2.408104 -1.856023 -1.695590 H -1.686764 -2.000384 -0.837178 H -1.744478 -1.575372 -2.527696 H -2.921767 -2.785897 -1.915906 C -3.345676 -0.741889 -1.403205 O -2.958336 0.353790 -1.016055 N -4.648619 -1.059389 -1.646655 H -4.861386 -2.067482 -1.591565 C -5.639145 -0.067703 -1.539524 H -5.218155 0.903590 -1.371841 H -6.160161 -0.055673 -2.511106 H -6.407873 -0.304936 -0.827096 NMA-30water-NPT-pos-1_05561 FINAL SINGLE POINT ENERGY -248.234146033062 Magnitude (Debye) : 3.86481 C -2.405653 -1.859718 -1.699562 H -1.706830 -2.000267 -0.813897 H -1.745612 -1.608951 -2.533173 H -2.932672 -2.782131 -1.913325 C -3.350324 -0.737766 -1.397103 O -2.957388 0.353662 -1.011500 N -4.648468 -1.056659 -1.653375 H -4.884329 -2.056323 -1.594587 C -5.646785 -0.058949 -1.543158 H -5.230459 0.912562 -1.374171 H -6.164142 -0.046387 -2.519556 H -6.406773 -0.312164 -0.838089 NMA-30water-NPT-pos-1_05562 FINAL SINGLE POINT ENERGY -248.235138270537 Magnitude (Debye) : 3.87833 C -2.402310 -1.863664 -1.702615 H -1.735991 -2.000247 -0.800019 H -1.749343 -1.642150 -2.539011 H -2.942820 -2.779475 -1.910399 C -3.355530 -0.734513 -1.391384 O -2.956474 0.354027 -1.006897 N -4.647053 -1.054288 -1.659824 H -4.908462 -2.037045 -1.601052 C -5.655515 -0.050266 -1.548069 H -5.240120 0.925706 -1.374492 H -6.167896 -0.034588 -2.526566 H -6.409274 -0.320714 -0.841132 NMA-30water-NPT-pos-1_05563 FINAL SINGLE POINT ENERGY -248.235721898610 Magnitude (Debye) : 3.90522 C -2.398542 -1.867786 -1.704538 H -1.771984 -2.000735 -0.795415 H -1.753869 -1.673424 -2.546169 H -2.952353 -2.778306 -1.906904 C -3.361004 -0.732309 -1.386249 O -2.955601 0.354879 -1.002224 N -4.644644 -1.051804 -1.665977 H -4.933222 -2.013486 -1.610805 C -5.665034 -0.041730 -1.554201 H -5.247711 0.941427 -1.372831 H -6.171329 -0.020593 -2.531867 H -6.415166 -0.330092 -0.836794 NMA-30water-NPT-pos-1_05564 FINAL SINGLE POINT ENERGY -248.234797939332 Magnitude (Debye) : 3.94899 C -2.394924 -1.872015 -1.705366 H -1.810747 -2.002397 -0.797364 H -1.757704 -1.701512 -2.555239 H -2.961311 -2.778624 -1.902705 C -3.366422 -0.731217 -1.381847 O -2.954791 0.356147 -0.997484 N -4.641534 -1.048649 -1.671827 H -4.958512 -1.990989 -1.623598 C -5.675090 -0.033362 -1.561260 H -5.254357 0.957000 -1.369461 H -6.174740 -0.004844 -2.535789 H -6.422396 -0.339123 -0.827624 NMA-30water-NPT-pos-1_05565 FINAL SINGLE POINT ENERGY -248.232301558278 Magnitude (Debye) : 4.01223 C -2.392060 -1.876281 -1.705411 H -1.846961 -2.006095 -0.800811 H -1.760128 -1.725564 -2.565903 H -2.969631 -2.780118 -1.897793 C -3.371446 -0.731192 -1.378277 O -2.954083 0.357712 -0.992698 N -4.638047 -1.044350 -1.677384 H -4.984229 -1.974210 -1.639196 C -5.685456 -0.025180 -1.568813 H -5.261272 0.969611 -1.364780 H -6.178744 0.012131 -2.539171 H -6.428182 -0.346312 -0.817150 NMA-30water-NPT-pos-1_05566 FINAL SINGLE POINT ENERGY -248.229364516022 Magnitude (Debye) : 4.09260 C -2.390474 -1.880513 -1.705160 H -1.875237 -2.012702 -0.799753 H -1.761270 -1.745119 -2.576794 H -2.977191 -2.782331 -1.892298 C -3.375740 -0.732089 -1.375583 O -2.953523 0.359415 -0.987901 N -4.634573 -1.038694 -1.682664 H -5.009437 -1.964757 -1.657459 C -5.695901 -0.017222 -1.576411 H -5.269365 0.977254 -1.359199 H -6.184060 0.029775 -2.543097 H -6.430203 -0.350330 -0.808733 NMA-30water-NPT-pos-1_05567 FINAL SINGLE POINT ENERGY -248.227289860031 Magnitude (Debye) : 4.18107 C -2.390481 -1.884667 -1.705021 H -1.891937 -2.022722 -0.790117 H -1.761813 -1.759999 -2.585882 H -2.983887 -2.784859 -1.886457 C -3.378992 -0.733698 -1.373761 O -2.953167 0.361079 -0.983135 N -4.631575 -1.031781 -1.687700 H -5.031945 -1.960555 -1.678272 C -5.706186 -0.009560 -1.583701 H -5.279002 0.979238 -1.353055 H -6.191256 0.047534 -2.548467 H -6.427317 -0.350384 -0.804749 NMA-30water-NPT-pos-1_05568 FINAL SINGLE POINT ENERGY -248.226419108779 Magnitude (Debye) : 4.26428 C -2.392116 -1.888749 -1.705038 H -1.896577 -2.035908 -0.772508 H -1.762540 -1.770189 -2.591148 H -2.989691 -2.787478 -1.880556 C -3.380948 -0.735773 -1.372770 O -2.953074 0.362527 -0.978450 N -4.629535 -1.023895 -1.692546 H -5.048858 -1.957518 -1.701407 C -5.716089 -0.002297 -1.590505 H -5.289938 0.976331 -1.346555 H -6.200502 0.064873 -2.555585 H -6.419839 -0.346413 -0.806175 NMA-30water-NPT-pos-1_05569 FINAL SINGLE POINT ENERGY -248.226183014094 Magnitude (Debye) : 4.32904 C -2.395186 -1.892821 -1.704868 H -1.891524 -2.051238 -0.752021 H -1.763972 -1.775763 -2.591196 H -2.994679 -2.790197 -1.874886 C -3.381442 -0.738060 -1.372544 O -2.953296 0.363591 -0.973892 N -4.628851 -1.015334 -1.697275 H -5.057641 -1.951852 -1.726474 C -5.725411 0.004447 -1.596848 H -5.301366 0.970589 -1.339762 H -6.211472 0.081277 -2.563963 H -6.409513 -0.339156 -0.812436 NMA-30water-NPT-pos-1_05570 FINAL SINGLE POINT ENERGY -248.226379046141 Magnitude (Debye) : 4.36585 C -2.399404 -1.896957 -1.703980 H -1.880414 -2.067300 -0.735342 H -1.766203 -1.776845 -2.585601 H -2.999014 -2.793197 -1.869717 C -3.380422 -0.740322 -1.373009 O -2.953861 0.364127 -0.969500 N -4.629740 -1.006294 -1.701955 H -5.056941 -1.941544 -1.752995 C -5.733957 0.010566 -1.602935 H -5.312113 0.964842 -1.332644 H -6.223400 0.096273 -2.572473 H -6.399225 -0.330073 -0.821530 NMA-30water-NPT-pos-1_05571 FINAL SINGLE POINT ENERGY -248.227354870743 Magnitude (Debye) : 4.37089 C -2.404508 -1.901216 -1.701882 H -1.866733 -2.082735 -0.727952 H -1.768905 -1.773597 -2.574968 H -3.002900 -2.796733 -1.865306 C -3.377952 -0.742350 -1.374087 O -2.954763 0.364013 -0.965301 N -4.632190 -0.996817 -1.706633 H -5.046937 -1.926923 -1.780552 C -5.741519 0.016008 -1.609054 H -5.320993 0.961844 -1.325194 H -6.235308 0.109463 -2.579770 H -6.392385 -0.321046 -0.830561 NMA-30water-NPT-pos-1_05572 FINAL SINGLE POINT ENERGY -248.229473133235 Magnitude (Debye) : 4.34669 C -2.410300 -1.905625 -1.698235 H -1.853103 -2.096497 -0.732805 H -1.771474 -1.766229 -2.560732 H -3.006532 -2.801011 -1.861900 C -3.374225 -0.743970 -1.375703 O -2.955955 0.363164 -0.961312 N -4.635975 -0.986797 -1.711317 H -5.029299 -1.910595 -1.808921 C -5.747898 0.020798 -1.615440 H -5.327265 0.963303 -1.317624 H -6.246287 0.120571 -2.584785 H -6.391916 -0.313823 -0.836822 NMA-30water-NPT-pos-1_05573 FINAL SINGLE POINT ENERGY -248.232555019736 Magnitude (Debye) : 4.30098 C -2.416664 -1.910181 -1.692923 H -1.841008 -2.107989 -0.750022 H -1.773314 -1.755024 -2.544756 H -3.010045 -2.806094 -1.859751 C -3.369539 -0.745046 -1.377790 O -2.957368 0.361532 -0.957536 N -4.640715 -0.976038 -1.715977 H -5.006705 -1.896647 -1.838165 C -5.752967 0.025033 -1.622122 H -5.330957 0.969249 -1.310497 H -6.255730 0.129480 -2.587097 H -6.399123 -0.309352 -0.839139 NMA-30water-NPT-pos-1_05574 FINAL SINGLE POINT ENERGY -248.235680415372 Magnitude (Debye) : 4.24355 C -2.423553 -1.914847 -1.686082 H -1.830632 -2.117137 -0.776973 H -1.774177 -1.740399 -2.528817 H -3.013477 -2.811839 -1.859101 C -3.364272 -0.745481 -1.380278 O -2.958910 0.359112 -0.953967 N -4.645982 -0.964389 -1.720568 H -4.981894 -1.888820 -1.868516 C -5.756717 0.028837 -1.628862 H -5.332846 0.978131 -1.304685 H -6.263458 0.136245 -2.587081 H -6.413121 -0.307438 -0.838571 NMA-30water-NPT-pos-1_05575 FINAL SINGLE POINT ENERGY -248.237658210561 Magnitude (Debye) : 4.18232 C -2.430980 -1.919542 -1.678114 H -1.820773 -2.124434 -0.808600 H -1.774444 -1.722968 -2.514172 H -3.016763 -2.817906 -1.860159 C -3.358843 -0.745222 -1.383097 O -2.960485 0.355954 -0.950584 N -4.651394 -0.951912 -1.725057 H -4.956678 -1.888159 -1.899968 C -5.759257 0.032331 -1.635231 H -5.334121 0.987562 -1.301146 H -6.269684 0.141075 -2.585812 H -6.431298 -0.306985 -0.837863 NMA-30water-NPT-pos-1_05576 FINAL SINGLE POINT ENERGY -248.237861936903 Magnitude (Debye) : 4.12173 C -2.438998 -1.924143 -1.669628 H -1.809084 -2.130852 -0.838345 H -1.775172 -1.703574 -2.501384 H -3.019778 -2.823835 -1.863067 C -3.353678 -0.744259 -1.386170 O -2.961994 0.352150 -0.947360 N -4.656661 -0.938961 -1.729465 H -4.931712 -1.891943 -1.931839 C -5.760775 0.035607 -1.640765 H -5.335944 0.995266 -1.300643 H -6.274866 0.144287 -2.584743 H -6.450409 -0.306596 -0.840133 NMA-30water-NPT-pos-1_05577 FINAL SINGLE POINT ENERGY -248.236979488269 Magnitude (Debye) : 4.06408 C -2.447640 -1.928506 -1.661266 H -1.793133 -2.137472 -0.860102 H -1.777843 -1.683274 -2.490444 H -3.022383 -2.829166 -1.867849 C -3.349190 -0.742630 -1.389420 O -2.963347 0.347838 -0.944260 N -4.661553 -0.926084 -1.733867 H -4.907167 -1.895046 -1.962789 C -5.761515 0.038724 -1.645126 H -5.339121 0.999790 -1.303528 H -6.279443 0.146230 -2.585239 H -6.467598 -0.305115 -0.847709 NMA-30water-NPT-pos-1_05578 FINAL SINGLE POINT ENERGY -248.236150021369 Magnitude (Debye) : 4.01168 C -2.456798 -1.932519 -1.653473 H -1.772234 -2.144859 -0.870710 H -1.783929 -1.663234 -2.481051 H -3.024490 -2.833555 -1.874374 C -3.345764 -0.740421 -1.392773 O -2.964456 0.343190 -0.941239 N -4.665856 -0.913836 -1.738361 H -4.883498 -1.892457 -1.991263 C -5.761746 0.041709 -1.648193 H -5.343921 1.000892 -1.309634 H -6.283565 0.147210 -2.588103 H -6.480988 -0.301926 -0.861530 NMA-30water-NPT-pos-1_05579 FINAL SINGLE POINT ENERGY -248.235602073596 Magnitude (Debye) : 3.96752 C -2.466142 -1.936126 -1.646365 H -1.748716 -2.152656 -0.871124 H -1.794484 -1.644596 -2.472883 H -3.026083 -2.836849 -1.882343 C -3.343726 -0.737758 -1.396153 O -2.965230 0.338396 -0.938242 N -4.669336 -0.902632 -1.743017 H -4.861740 -1.881192 -2.016042 C -5.761733 0.044561 -1.650086 H -5.350036 0.999591 -1.318279 H -6.286927 0.147449 -2.593338 H -6.489925 -0.297065 -0.880990 NMA-30water-NPT-pos-1_05580 FINAL SINGLE POINT ENERGY -248.234854065027 Magnitude (Debye) : 3.93499 C -2.475197 -1.939321 -1.639802 H -1.727221 -2.159809 -0.865140 H -1.809866 -1.628338 -2.465811 H -3.027248 -2.839088 -1.891317 C -3.343334 -0.734799 -1.399482 O -2.965569 0.333655 -0.935206 N -4.671754 -0.892671 -1.747855 H -4.843390 -1.861176 -2.036658 C -5.761681 0.047264 -1.651138 H -5.356690 0.997907 -1.328385 H -6.288826 0.147085 -2.600232 H -6.495017 -0.291205 -0.904055 NMA-30water-NPT-pos-1_05581 FINAL SINGLE POINT ENERGY -248.233635126112 Magnitude (Debye) : 3.91789 C -2.483516 -1.942110 -1.633566 H -1.712744 -2.165140 -0.857112 H -1.829650 -1.615165 -2.460021 H -3.028161 -2.840452 -1.900768 C -3.344762 -0.731716 -1.402683 O -2.965375 0.329152 -0.932063 N -4.672888 -0.883914 -1.752825 H -4.830167 -1.835382 -2.053617 C -5.761706 0.049812 -1.651809 H -5.362909 0.998270 -1.338706 H -6.288404 0.146226 -2.607730 H -6.497987 -0.285534 -0.927601 NMA-30water-NPT-pos-1_05582 FINAL SINGLE POINT ENERGY -248.232387901866 Magnitude (Debye) : 3.92050 C -2.490816 -1.944490 -1.627484 H -1.709011 -2.167778 -0.850357 H -1.852696 -1.605453 -2.456036 H -3.029072 -2.841167 -1.910127 C -3.348088 -0.728674 -1.405669 O -2.964569 0.325050 -0.928753 N -4.672581 -0.876114 -1.757820 H -4.823729 -1.809271 -2.068368 C -5.761810 0.052246 -1.652579 H -5.367912 1.002639 -1.348138 H -6.284956 0.144992 -2.614854 H -6.501174 -0.281472 -0.948082 NMA-30water-NPT-pos-1_05583 FINAL SINGLE POINT ENERGY -248.232071365685 Magnitude (Debye) : 3.94762 C -2.497034 -1.946444 -1.621489 H -1.717700 -2.167338 -0.846519 H -1.877357 -1.599260 -2.454598 H -3.030253 -2.841421 -1.918800 C -3.353281 -0.725813 -1.408341 O -2.963103 0.321468 -0.925234 N -4.670773 -0.868932 -1.762706 H -4.825326 -1.789015 -2.082757 C -5.761918 0.054676 -1.653817 H -5.371457 1.011647 -1.355981 H -6.278169 0.143554 -2.621007 H -6.506610 -0.280206 -0.962537 NMA-30water-NPT-pos-1_05584 FINAL SINGLE POINT ENERGY -248.232938148165 Magnitude (Debye) : 4.00209 C -2.502317 -1.947936 -1.615650 H -1.738191 -2.163961 -0.845391 H -1.901800 -1.596412 -2.456405 H -3.031970 -2.841315 -1.926185 C -3.360190 -0.723236 -1.410585 O -2.960966 0.318477 -0.921484 N -4.667540 -0.862147 -1.767402 H -4.835364 -1.778475 -2.097910 C -5.761945 0.057262 -1.655675 H -5.373963 1.024268 -1.362026 H -6.268241 0.142135 -2.626115 H -6.514923 -0.282178 -0.969625 NMA-30water-NPT-pos-1_05585 FINAL SINGLE POINT ENERGY -248.233907008441 Magnitude (Debye) : 4.08239 C -2.507000 -1.948902 -1.610207 H -1.767579 -2.158313 -0.844894 H -1.924357 -1.596667 -2.461764 H -3.034472 -2.840867 -1.931700 C -3.368544 -0.720996 -1.412271 O -2.958191 0.316091 -0.917514 N -4.663129 -0.855823 -1.771949 H -4.853030 -1.776823 -2.113213 C -5.761865 0.060165 -1.658070 H -5.376313 1.038213 -1.366432 H -6.255882 0.140986 -2.630600 H -6.524834 -0.286859 -0.970062 NMA-30water-NPT-pos-1_05586 FINAL SINGLE POINT ENERGY -248.233589195298 Magnitude (Debye) : 4.18221 C -2.511555 -1.949251 -1.605572 H -1.801065 -2.151506 -0.841313 H -1.943789 -1.599859 -2.470275 H -3.038008 -2.840074 -1.934822 C -3.377960 -0.719100 -1.413266 O -2.954857 0.314275 -0.913357 N -4.657962 -0.850268 -1.776506 H -4.876323 -1.779244 -2.126438 C -5.761730 0.063491 -1.660756 H -5.379489 1.050815 -1.369500 H -6.242199 0.140358 -2.635222 H -6.533663 -0.292977 -0.966137 NMA-30water-NPT-pos-1_05587 FINAL SINGLE POINT ENERGY -248.232246412877 Magnitude (Debye) : 4.29177 C -2.516478 -1.948879 -1.602249 H -1.833167 -2.144813 -0.830307 H -1.959374 -1.605955 -2.480742 H -3.042842 -2.838975 -1.935125 C -3.387971 -0.717512 -1.413438 O -2.951080 0.312952 -0.909069 N -4.652594 -0.845828 -1.781273 H -4.902557 -1.779974 -2.134926 C -5.761625 0.067274 -1.663445 H -5.384211 1.059903 -1.371475 H -6.228473 0.140457 -2.640795 H -6.538460 -0.299036 -0.960707 NMA-30water-NPT-pos-1_05588 FINAL SINGLE POINT ENERGY -248.231262069270 Magnitude (Debye) : 4.40013 C -2.522110 -1.947718 -1.600632 H -1.859902 -2.139093 -0.809059 H -1.970793 -1.614988 -2.491371 H -3.049252 -2.837702 -1.932292 C -3.398041 -0.716161 -1.412664 O -2.946990 0.312021 -0.904712 N -4.647619 -0.842705 -1.786410 H -4.929033 -1.774923 -2.136771 C -5.761609 0.071472 -1.665912 H -5.390716 1.064389 -1.372425 H -6.215886 0.141418 -2.647831 H -6.537005 -0.303789 -0.956286 NMA-30water-NPT-pos-1_05589 FINAL SINGLE POINT ENERGY -248.231150299493 Magnitude (Debye) : 4.49581 C -2.528485 -1.945780 -1.600781 H -1.880668 -2.134293 -0.778505 H -1.977942 -1.626924 -2.500198 H -3.057490 -2.836473 -1.926127 C -3.407610 -0.714953 -1.410837 O -2.942715 0.311367 -0.900347 N -4.643588 -0.840889 -1.791998 H -4.953596 -1.762863 -2.131404 C -5.761688 0.075979 -1.668064 H -5.398667 1.064504 -1.372189 H -6.205298 0.143292 -2.656234 H -6.528381 -0.306531 -0.954479 NMA-30water-NPT-pos-1_05590 FINAL SINGLE POINT ENERGY -248.231036774950 Magnitude (Debye) : 4.56912 C -2.535369 -1.943171 -1.602371 H -1.898004 -2.129536 -0.743467 H -1.980772 -1.641542 -2.505561 H -3.067743 -2.835517 -1.916557 C -3.416141 -0.713788 -1.407877 O -2.938375 0.310880 -0.896028 N -4.640924 -0.840144 -1.798021 H -4.975044 -1.745661 -2.119694 C -5.761798 0.080645 -1.669960 H -5.407203 1.061727 -1.370408 H -6.197169 0.146061 -2.665215 H -6.513178 -0.307241 -0.955715 NMA-30water-NPT-pos-1_05591 FINAL SINGLE POINT ENERGY -248.230213261932 Magnitude (Debye) : 4.61393 C -2.542442 -1.940053 -1.604852 H -1.915530 -2.123719 -0.710431 H -1.979224 -1.658394 -2.506441 H -3.080068 -2.834950 -1.903656 C -3.423185 -0.712571 -1.403748 O -2.934073 0.310461 -0.891799 N -4.639866 -0.840038 -1.804376 H -4.993353 -1.727938 -2.103671 C -5.761817 0.085313 -1.671799 H -5.415117 1.058374 -1.366625 H -6.191627 0.149688 -2.673487 H -6.493435 -0.306589 -0.959195 NMA-30water-NPT-pos-1_05592 FINAL SINGLE POINT ENERGY -248.229136287646 Magnitude (Debye) : 4.62843 C -2.549460 -1.936608 -1.607650 H -1.936073 -2.116054 -0.685069 H -1.973236 -1.676842 -2.502599 H -3.094347 -2.834652 -1.887659 C -3.428433 -0.711226 -1.398481 O -2.929902 0.310036 -0.887693 N -4.640451 -0.840029 -1.810905 H -5.009509 -1.715828 -2.085837 C -5.761564 0.089865 -1.673856 H -5.421151 1.056854 -1.360473 H -6.188631 0.154166 -2.679656 H -6.472303 -0.305814 -0.963076 NMA-30water-NPT-pos-1_05593 FINAL SINGLE POINT ENERGY -248.228970924272 Magnitude (Debye) : 4.61424 C -2.556314 -1.933018 -1.610290 H -1.960861 -2.106284 -0.670856 H -1.962803 -1.696147 -2.494487 H -3.110261 -2.834228 -1.868993 C -3.431743 -0.709698 -1.392179 O -2.925943 0.309554 -0.883732 N -4.642562 -0.839646 -1.817456 H -5.024613 -1.714428 -2.068106 C -5.760831 0.094265 -1.676385 H -5.424343 1.058727 -1.351913 H -6.188133 0.159562 -2.682648 H -6.453320 -0.306361 -0.965034 NMA-30water-NPT-pos-1_05594 FINAL SINGLE POINT ENERGY -248.230245757661 Magnitude (Debye) : 4.57282 C -2.563024 -1.929452 -1.612455 H -1.989418 -2.094700 -0.668580 H -1.948103 -1.715590 -2.483004 H -3.127325 -2.833073 -1.848314 C -3.433160 -0.707964 -1.385029 O -2.922264 0.308989 -0.879930 N -4.646035 -0.838694 -1.823945 H -5.038586 -1.724888 -2.050936 C -5.759449 0.098561 -1.679505 H -5.424304 1.064028 -1.341411 H -6.190198 0.166025 -2.682029 H -6.439324 -0.309283 -0.963246 NMA-30water-NPT-pos-1_05595 FINAL SINGLE POINT ENERGY -248.231817307674 Magnitude (Debye) : 4.50473 C -2.569717 -1.926050 -1.614036 H -2.019696 -2.082098 -0.676221 H -1.929661 -1.734577 -2.469153 H -3.144979 -2.830543 -1.826518 C -3.432899 -0.706026 -1.377292 O -2.918921 0.308346 -0.876289 N -4.650725 -0.837318 -1.830359 H -5.049717 -1.743650 -2.033443 C -5.757371 0.102837 -1.683107 H -5.421255 1.071242 -1.329928 H -6.195052 0.173769 -2.678110 H -6.431472 -0.314621 -0.957395 NMA-30water-NPT-pos-1_05596 FINAL SINGLE POINT ENERGY -248.232330119147 Magnitude (Debye) : 4.41170 C -2.576584 -1.922911 -1.615147 H -2.048350 -2.069691 -0.689097 H -1.908485 -1.752688 -2.453754 H -3.162702 -2.826158 -1.804721 C -3.431322 -0.703914 -1.369295 O -2.915961 0.307656 -0.872802 N -4.656469 -0.835854 -1.836702 H -5.055606 -1.764608 -2.014387 C -5.754715 0.107147 -1.686859 H -5.415820 1.077971 -1.318696 H -6.203032 0.183019 -2.671829 H -6.429005 -0.321226 -0.948971 NMA-30water-NPT-pos-1_05597 FINAL SINGLE POINT ENERGY -248.231724490102 Magnitude (Debye) : 4.29923 C -2.583814 -1.920083 -1.616077 H -2.071358 -2.058917 -0.700688 H -1.886090 -1.769658 -2.437303 H -3.180103 -2.819765 -1.784172 C -3.428884 -0.701676 -1.361399 O -2.913410 0.306976 -0.869447 N -4.663023 -0.834629 -1.842939 H -5.054469 -1.782003 -1.993035 C -5.751713 0.111482 -1.690314 H -5.408720 1.081861 -1.308904 H -6.214411 0.193950 -2.664394 H -6.429906 -0.327167 -0.940614 NMA-30water-NPT-pos-1_05598 FINAL SINGLE POINT ENERGY -248.231123811258 Magnitude (Debye) : 4.17690 C -2.591503 -1.917581 -1.617124 H -2.085280 -2.051077 -0.704773 H -1.864328 -1.785315 -2.420036 H -3.196961 -2.811625 -1.766116 C -3.426074 -0.699375 -1.353971 O -2.911262 0.306388 -0.866186 N -4.670033 -0.833840 -1.848987 H -5.045860 -1.792215 -1.969442 C -5.748645 0.115772 -1.693051 H -5.400495 1.081362 -1.301413 H -6.229169 0.206629 -2.656813 H -6.431904 -0.330430 -0.935005 NMA-30water-NPT-pos-1_05599 FINAL SINGLE POINT ENERGY -248.231237278075 Magnitude (Debye) : 4.05607 C -2.599543 -1.915416 -1.618341 H -2.088905 -2.046896 -0.698458 H -1.845083 -1.799508 -2.402110 H -3.213199 -2.802392 -1.751629 C -3.423353 -0.697078 -1.347349 O -2.909489 0.305991 -0.862973 N -4.677049 -0.833501 -1.854725 H -5.030810 -1.794477 -1.944334 C -5.745786 0.119905 -1.694797 H -5.391346 1.076162 -1.296584 H -6.246779 0.220968 -2.649505 H -6.433235 -0.329496 -0.933996 NMA-30water-NPT-pos-1_05600 FINAL SINGLE POINT ENERGY -248.231386703206 Magnitude (Debye) : 3.94807 C -2.607603 -1.913623 -1.619405 H -2.084022 -2.046335 -0.683731 H -1.829937 -1.812061 -2.383811 H -3.228815 -2.792976 -1.741494 C -3.421112 -0.694847 -1.341820 O -2.908040 0.305887 -0.859761 N -4.683576 -0.833441 -1.860018 H -5.011636 -1.790954 -1.918813 C -5.743373 0.123748 -1.695480 H -5.381083 1.067268 -1.294228 H -6.266124 0.236711 -2.642198 H -6.433032 -0.323659 -0.938168 NMA-30water-NPT-pos-1_05601 FINAL SINGLE POINT ENERGY -248.230583319934 Magnitude (Debye) : 3.86230 C -2.615236 -1.912258 -1.619741 H -2.074521 -2.048826 -0.665933 H -1.819925 -1.822747 -2.365699 H -3.243772 -2.784321 -1.736152 C -3.419644 -0.692729 -1.337594 O -2.906863 0.306165 -0.856511 N -4.689119 -0.833337 -1.864746 H -4.991469 -1.786158 -1.894004 C -5.741589 0.127176 -1.695213 H -5.369187 1.056761 -1.293687 H -6.285616 0.253470 -2.634178 H -6.431442 -0.313123 -0.946716 NMA-30water-NPT-pos-1_05602 FINAL SINGLE POINT ENERGY -248.229062675628 Magnitude (Debye) : 3.80456 C -2.622042 -1.911383 -1.618756 H -2.064712 -2.053659 -0.650851 H -1.815390 -1.831293 -2.348682 H -3.257892 -2.777158 -1.735720 C -3.419129 -0.690735 -1.334806 O -2.905915 0.306886 -0.853199 N -4.693268 -0.832837 -1.868828 H -4.973436 -1.785216 -1.870724 C -5.740525 0.130106 -1.694240 H -5.355009 1.047191 -1.294058 H -6.303483 0.270781 -2.624733 H -6.429580 -0.298945 -0.957556 NMA-30water-NPT-pos-1_05603 FINAL SINGLE POINT ENERGY -248.227872196711 Magnitude (Debye) : 3.77582 C -2.627773 -1.911072 -1.616006 H -2.058094 -2.060244 -0.642710 H -1.815994 -1.837402 -2.333990 H -3.270794 -2.771824 -1.740052 C -3.419652 -0.688842 -1.333509 O -2.905179 0.308071 -0.849832 N -4.695775 -0.831752 -1.872233 H -4.959707 -1.791106 -1.849392 C -5.740169 0.132542 -1.692851 H -5.338106 1.040698 -1.294551 H -6.318114 0.288190 -2.613584 H -6.429270 -0.282803 -0.967683 NMA-30water-NPT-pos-1_05604 FINAL SINGLE POINT ENERGY -248.227643260881 Magnitude (Debye) : 3.77248 C -2.632369 -1.911403 -1.611262 H -2.056821 -2.068223 -0.643445 H -1.820876 -1.840784 -2.323024 H -3.281902 -2.768215 -1.748802 C -3.421217 -0.686992 -1.333686 O -2.904670 0.309697 -0.846440 N -4.696597 -0.830190 -1.874961 H -4.951000 -1.802667 -1.830271 C -5.740410 0.134601 -1.691279 H -5.318622 1.038181 -1.294814 H -6.328364 0.305308 -2.601129 H -6.432454 -0.266543 -0.973899 NMA-30water-NPT-pos-1_05605 FINAL SINGLE POINT ENERGY -248.228274673103 Magnitude (Debye) : 3.78887 C -2.635933 -1.912449 -1.604536 H -2.061519 -2.077513 -0.652591 H -1.828970 -1.841191 -2.317075 H -3.290548 -2.765879 -1.761463 C -3.423765 -0.685103 -1.335253 O -2.904438 0.311701 -0.843082 N -4.695870 -0.828499 -1.877023 H -4.946894 -1.815345 -1.813775 C -5.741084 0.136478 -1.689612 H -5.297492 1.038976 -1.295040 H -6.333724 0.321845 -2.588456 H -6.440283 -0.251568 -0.973852 NMA-30water-NPT-pos-1_05606 FINAL SINGLE POINT ENERGY -248.229242123325 Magnitude (Debye) : 3.81994 C -2.638688 -1.914249 -1.596100 H -2.071226 -2.088343 -0.667347 H -1.839390 -1.838447 -2.316944 H -3.296137 -2.764199 -1.777397 C -3.427182 -0.683089 -1.338068 O -2.904554 0.313992 -0.839838 N -4.693840 -0.827066 -1.878421 H -4.946513 -1.823848 -1.800527 C -5.742032 0.138374 -1.687745 H -5.276305 1.041257 -1.295779 H -6.334337 0.337596 -2.577134 H -6.452300 -0.238367 -0.966959 NMA-30water-NPT-pos-1_05607 FINAL SINGLE POINT ENERGY -248.230003429877 Magnitude (Debye) : 3.86221 C -2.640925 -1.916775 -1.586486 H -2.083434 -2.101283 -0.682821 H -1.851744 -1.832481 -2.322584 H -3.298316 -2.762599 -1.795870 C -3.431295 -0.680874 -1.341937 O -2.905088 0.316463 -0.836795 N -4.690802 -0.826152 -1.879154 H -4.949025 -1.824485 -1.791196 C -5.743142 0.140428 -1.685419 H -5.256904 1.042879 -1.297582 H -6.330833 0.352397 -2.568833 H -6.466333 -0.226505 -0.954587 NMA-30water-NPT-pos-1_05608 FINAL SINGLE POINT ENERGY -248.230450842780 Magnitude (Debye) : 3.91333 C -2.642954 -1.919915 -1.576421 H -2.094577 -2.117164 -0.692926 H -1.866175 -1.823370 -2.332918 H -3.297100 -2.760716 -1.816078 C -3.435876 -0.678414 -1.346617 O -2.906103 0.319005 -0.834046 N -4.687063 -0.825810 -1.879224 H -4.953886 -1.816289 -1.786309 C -5.744348 0.142696 -1.682335 H -5.240915 1.042198 -1.300704 H -6.324046 0.366047 -2.564858 H -6.479243 -0.215070 -0.939383 NMA-30water-NPT-pos-1_05609 FINAL SINGLE POINT ENERGY -248.230904641077 Magnitude (Debye) : 3.97142 C -2.645016 -1.923490 -1.566645 H -2.101305 -2.136722 -0.692476 H -1.883083 -1.811367 -2.345962 H -3.292910 -2.758493 -1.837174 C -3.440643 -0.675707 -1.351829 O -2.907644 0.321522 -0.831678 N -4.682914 -0.825879 -1.878649 H -4.960940 -1.801233 -1.786115 C -5.745602 0.145164 -1.678283 H -5.229377 1.038590 -1.304950 H -6.314689 0.378221 -2.565712 H -6.487997 -0.203218 -0.924256 NMA-30water-NPT-pos-1_05610 FINAL SINGLE POINT ENERGY -248.231413424233 Magnitude (Debye) : 4.03493 C -2.647168 -1.927316 -1.557645 H -2.102266 -2.159934 -0.679940 H -1.902694 -1.796898 -2.359223 H -3.286510 -2.756194 -1.858281 C -3.445275 -0.672792 -1.357261 O -2.909736 0.323928 -0.829769 N -4.678614 -0.826016 -1.877467 H -4.970429 -1.783744 -1.790552 C -5.746855 0.147772 -1.673227 H -5.222536 1.032653 -1.309669 H -6.303149 0.388435 -2.570868 H -6.490507 -0.190536 -0.911540 NMA-30water-NPT-pos-1_05611 FINAL SINGLE POINT ENERGY -248.231328099894 Magnitude (Debye) : 4.10219 C -2.649256 -1.931265 -1.549516 H -2.098921 -2.185563 -0.658572 H -1.924681 -1.780517 -2.370248 H -3.278870 -2.754314 -1.878514 C -3.449433 -0.669750 -1.362587 O -2.912386 0.326159 -0.828385 N -4.674396 -0.825802 -1.875728 H -4.982785 -1.769322 -1.799352 C -5.748037 0.150430 -1.667322 H -5.219818 1.026092 -1.313852 H -6.289509 0.396081 -2.578873 H -6.486079 -0.177194 -0.902494 NMA-30water-NPT-pos-1_05612 FINAL SINGLE POINT ENERGY -248.230227566819 Magnitude (Debye) : 4.16997 C -2.651032 -1.935273 -1.542064 H -2.094521 -2.211430 -0.634633 H -1.948001 -1.762842 -2.377129 H -3.270985 -2.753401 -1.897008 C -3.452796 -0.666694 -1.367483 O -2.915588 0.328166 -0.827580 N -4.670503 -0.824912 -1.873487 H -4.998061 -1.762151 -1.812266 C -5.749040 0.153050 -1.660893 H -5.220030 1.021296 -1.316355 H -6.273778 0.400574 -2.587753 H -6.475569 -0.163953 -0.897066 NMA-30water-NPT-pos-1_05613 FINAL SINGLE POINT ENERGY -248.228409809562 Magnitude (Debye) : 4.23203 C -2.652309 -1.939325 -1.535019 H -2.092378 -2.235160 -0.614495 H -1.970947 -1.744483 -2.378844 H -3.263695 -2.753859 -1.912942 C -3.455107 -0.663765 -1.371661 O -2.919342 0.329926 -0.827392 N -4.667244 -0.823280 -1.870799 H -5.015222 -1.762827 -1.829219 C -5.749702 0.155571 -1.654363 H -5.221794 1.020591 -1.316202 H -6.256181 0.401514 -2.595559 H -6.461292 -0.152071 -0.893890 NMA-30water-NPT-pos-1_05614 FINAL SINGLE POINT ENERGY -248.226550294498 Magnitude (Debye) : 4.27957 C -2.653051 -1.943425 -1.528188 H -2.094723 -2.254817 -0.602698 H -1.991366 -1.726002 -2.375336 H -3.257569 -2.755787 -1.925565 C -3.456208 -0.661130 -1.374883 O -2.923647 0.331439 -0.827842 N -4.664984 -0.821111 -1.867717 H -5.032006 -1.768164 -1.850199 C -5.749793 0.158008 -1.648166 H -5.224116 1.025332 -1.312904 H -6.237344 0.398826 -2.600835 H -6.446553 -0.143080 -0.890622 NMA-30water-NPT-pos-1_05615 FINAL SINGLE POINT ENERGY -248.225490002579 Magnitude (Debye) : 4.30497 C -2.653373 -1.947564 -1.521510 H -2.102304 -2.269244 -0.601207 H -2.006984 -1.707909 -2.367345 H -3.252866 -2.758940 -1.934245 C -3.456057 -0.658976 -1.376983 O -2.928491 0.332732 -0.828930 N -4.664067 -0.818734 -1.864298 H -5.045631 -1.773240 -1.875001 C -5.749040 0.160455 -1.642628 H -5.226795 1.035260 -1.306631 H -6.218345 0.392823 -2.602930 H -6.434716 -0.138382 -0.884786 NMA-30water-NPT-pos-1_05616 FINAL SINGLE POINT ENERGY -248.225716668237 Magnitude (Debye) : 4.30488 C -2.653500 -1.951694 -1.515090 H -2.114328 -2.278213 -0.609224 H -2.015803 -1.690711 -2.356030 H -3.249598 -2.762804 -1.938558 C -3.454739 -0.657504 -1.377878 O -2.933842 0.333864 -0.830627 N -4.664704 -0.816427 -1.860597 H -5.053789 -1.773795 -1.903145 C -5.747209 0.163040 -1.637860 H -5.230427 1.048526 -1.298134 H -6.200644 0.384180 -2.602079 H -6.427962 -0.138731 -0.875005 NMA-30water-NPT-pos-1_05617 FINAL SINGLE POINT ENERGY -248.226871861420 Magnitude (Debye) : 4.28094 C -2.653723 -1.955696 -1.509214 H -2.128527 -2.282504 -0.623207 H -2.016491 -1.674999 -2.342506 H -3.247641 -2.766771 -1.938400 C -3.452456 -0.656926 -1.377571 O -2.939637 0.334922 -0.832880 N -4.666911 -0.814324 -1.856644 H -5.055308 -1.767663 -1.933995 C -5.744212 0.165854 -1.633705 H -5.236013 1.062382 -1.288453 H -6.185898 0.373834 -2.599266 H -6.426431 -0.143873 -0.861943 NMA-30water-NPT-pos-1_05618 FINAL SINGLE POINT ENERGY -248.228174774731 Magnitude (Debye) : 4.23990 C -2.654339 -1.959356 -1.504337 H -2.141458 -2.283824 -0.637307 H -2.008650 -1.661539 -2.327471 H -3.246850 -2.770330 -1.934064 C -3.449512 -0.657448 -1.376145 O -2.945785 0.336014 -0.835609 N -4.670493 -0.812381 -1.852436 H -5.050391 -1.755251 -1.966984 C -5.740139 0.168892 -1.629813 H -5.244414 1.074147 -1.278581 H -6.175685 0.362826 -2.595816 H -6.428396 -0.152623 -0.848148 NMA-30water-NPT-pos-1_05619 FINAL SINGLE POINT ENERGY -248.229531463229 Magnitude (Debye) : 4.19256 C -2.655568 -1.962396 -1.500964 H -2.149412 -2.284299 -0.644879 H -1.992870 -1.651292 -2.311072 H -3.247145 -2.773227 -1.926254 C -3.446260 -0.659249 -1.373740 O -2.952168 0.337257 -0.838717 N -4.675066 -0.810397 -1.847922 H -5.040510 -1.739359 -2.001842 C -5.735228 0.172046 -1.625798 H -5.255926 1.082040 -1.269217 H -6.171161 0.352116 -2.592796 H -6.431274 -0.163321 -0.836932 NMA-30water-NPT-pos-1_05620 FINAL SINGLE POINT ENERGY -248.231436069189 Magnitude (Debye) : 4.15157 C -2.657431 -1.964571 -1.499407 H -2.150102 -2.285412 -0.641363 H -1.970552 -1.645322 -2.293055 H -3.248525 -2.775545 -1.915987 C -3.443069 -0.662447 -1.370537 O -2.958656 0.338757 -0.842100 N -4.680127 -0.808087 -1.843012 H -5.027931 -1.724233 -2.038742 C -5.729807 0.175132 -1.621397 H -5.270075 1.085685 -1.260616 H -6.172762 0.342454 -2.590447 H -6.432718 -0.174356 -0.831118 NMA-30water-NPT-pos-1_05621 FINAL SINGLE POINT ENERGY -248.233729139417 Magnitude (Debye) : 4.12753 C -2.659664 -1.965774 -1.499572 H -2.144170 -2.287037 -0.626877 H -1.943602 -1.644624 -2.273060 H -3.251016 -2.777663 -1.904425 C -3.440280 -0.667076 -1.366721 O -2.965127 0.340592 -0.845663 N -4.685162 -0.805227 -1.837605 H -5.014863 -1.713630 -2.078122 C -5.724262 0.177914 -1.616564 H -5.285654 1.086226 -1.252565 H -6.180085 0.334341 -2.587998 H -6.431321 -0.184539 -0.832258 NMA-30water-NPT-pos-1_05622 FINAL SINGLE POINT ENERGY -248.235442216931 Magnitude (Debye) : 4.12512 C -2.661788 -1.966068 -1.500977 H -2.134977 -2.287599 -0.605938 H -1.914106 -1.649937 -2.250921 H -3.254564 -2.780083 -1.892668 C -3.438187 -0.673066 -1.362477 O -2.971485 0.342798 -0.849323 N -4.689761 -0.801823 -1.831658 H -5.002560 -1.708521 -2.120043 C -5.719000 0.180151 -1.611462 H -5.301001 1.085957 -1.244490 H -6.192007 0.328094 -2.583976 H -6.426911 -0.193291 -0.840329 NMA-30water-NPT-pos-1_05623 FINAL SINGLE POINT ENERGY -248.235830959230 Magnitude (Debye) : 4.14212 C -2.663289 -1.965630 -1.502990 H -2.126885 -2.285173 -0.584653 H -1.884048 -1.661595 -2.226860 H -3.258900 -2.783165 -1.881586 C -3.437025 -0.680233 -1.357969 O -2.977667 0.345358 -0.853027 N -4.693660 -0.798169 -1.825232 H -4.991082 -1.706267 -2.163534 C -5.714395 0.181658 -1.606388 H -5.314489 1.087433 -1.235729 H -6.206970 0.323935 -2.576851 H -6.420568 -0.200700 -0.853750 NMA-30water-NPT-pos-1_05624 FINAL SINGLE POINT ENERGY -248.235207410981 Magnitude (Debye) : 4.17226 C -2.663777 -1.964692 -1.505047 H -2.123640 -2.278423 -0.568102 H -1.855082 -1.679437 -2.201582 H -3.263463 -2.786902 -1.871715 C -3.436950 -0.688290 -1.353340 O -2.983646 0.348202 -0.856736 N -4.696712 -0.794734 -1.818498 H -4.979857 -1.702142 -2.206582 C -5.710710 0.182391 -1.601665 H -5.325079 1.092262 -1.225933 H -6.223305 0.322061 -2.565670 H -6.414392 -0.207453 -0.869650 NMA-30water-NPT-pos-1_05625 FINAL SINGLE POINT ENERGY -248.234403185879 Magnitude (Debye) : 4.20887 C -2.663051 -1.963499 -1.506745 H -2.127591 -2.266954 -0.559114 H -1.828366 -1.702798 -2.176236 H -3.267425 -2.790858 -1.863269 C -3.438038 -0.696868 -1.348709 O -2.989413 0.351219 -0.860430 N -4.698827 -0.791980 -1.811674 H -4.968429 -1.691761 -2.246839 C -5.708064 0.182484 -1.597531 H -5.332662 1.100208 -1.215349 H -6.239511 0.322663 -2.550451 H -6.410962 -0.214593 -0.884482 NMA-30water-NPT-pos-1_05626 FINAL SINGLE POINT ENERGY -248.233950583157 Magnitude (Debye) : 4.24683 C -2.661103 -1.962281 -1.507865 H -2.139509 -2.251299 -0.557968 H -1.804505 -1.730576 -2.152298 H -3.269865 -2.794330 -1.856241 C -3.440273 -0.705545 -1.344175 O -2.994966 0.354270 -0.864094 N -4.699947 -0.790221 -1.804957 H -4.956847 -1.672775 -2.282459 C -5.706460 0.182199 -1.594059 H -5.337976 1.109243 -1.204765 H -6.254463 0.325906 -2.532277 H -6.412433 -0.223049 -0.895006 NMA-30water-NPT-pos-1_05627 FINAL SINGLE POINT ENERGY -248.233604442478 Magnitude (Debye) : 4.28288 C -2.658085 -1.961215 -1.508376 H -2.158611 -2.232799 -0.562435 H -1.783618 -1.761364 -2.131350 H -3.269995 -2.796615 -1.850540 C -3.443555 -0.713885 -1.339818 O -3.000307 0.357204 -0.867714 N -4.700054 -0.789570 -1.798481 H -4.945699 -1.645492 -2.312718 C -5.705877 0.181799 -1.591110 H -5.342144 1.116505 -1.195134 H -6.267507 0.331885 -2.513098 H -6.419539 -0.233085 -0.899367 NMA-30water-NPT-pos-1_05628 FINAL SINGLE POINT ENERGY -248.232558383251 Magnitude (Debye) : 4.31561 C -2.654260 -1.960393 -1.508425 H -2.182728 -2.213425 -0.568020 H -1.765525 -1.793619 -2.114792 H -3.267385 -2.797299 -1.846102 C -3.447691 -0.721468 -1.335706 O -3.005426 0.359869 -0.871270 N -4.699175 -0.789936 -1.792282 H -4.935991 -1.612765 -2.338310 C -5.706332 0.181429 -1.588371 H -5.346152 1.119516 -1.187120 H -6.278413 0.340567 -2.495285 H -6.431109 -0.244003 -0.897644 NMA-30water-NPT-pos-1_05629 FINAL SINGLE POINT ENERGY -248.230489713102 Magnitude (Debye) : 4.34536 C -2.649929 -1.959816 -1.508300 H -2.208800 -2.195442 -0.568807 H -1.750007 -1.825813 -2.103526 H -3.262082 -2.796430 -1.842948 C -3.452400 -0.727912 -1.331894 O -3.010300 0.362125 -0.874738 N -4.697404 -0.791065 -1.786311 H -4.928915 -1.579226 -2.361269 C -5.707891 0.181072 -1.585449 H -5.350478 1.117074 -1.180818 H -6.287169 0.351730 -2.481048 H -6.444504 -0.254365 -0.891520 NMA-30water-NPT-pos-1_05630 FINAL SINGLE POINT ENERGY -248.228165680040 Magnitude (Debye) : 4.37322 C -2.645337 -1.959433 -1.508293 H -2.233915 -2.180822 -0.559454 H -1.737018 -1.856556 -2.097719 H -3.254630 -2.794568 -1.841180 C -3.457337 -0.732898 -1.328429 O -3.014905 0.363851 -0.878085 N -4.694933 -0.792658 -1.780485 H -4.925471 -1.549757 -2.384215 C -5.710647 0.180572 -1.582016 H -5.354952 1.109631 -1.175664 H -6.293698 0.364914 -2.471843 H -6.456679 -0.262555 -0.883390 NMA-30water-NPT-pos-1_05631 FINAL SINGLE POINT ENERGY -248.226463930725 Magnitude (Debye) : 4.39866 C -2.640583 -1.959208 -1.508496 H -2.256548 -2.170589 -0.537995 H -1.726748 -1.884632 -2.096745 H -3.245958 -2.792662 -1.840922 C -3.462116 -0.736192 -1.325362 O -3.019222 0.364958 -0.881276 N -4.692080 -0.794518 -1.774794 H -4.925968 -1.527447 -2.408864 C -5.714698 0.179702 -1.577902 H -5.358838 1.099149 -1.170551 H -6.297636 0.379404 -2.468020 H -6.465176 -0.267318 -0.875507 NMA-30water-NPT-pos-1_05632 FINAL SINGLE POINT ENERGY -248.225183491082 Magnitude (Debye) : 4.41740 C -2.635622 -1.959162 -1.508677 H -2.276952 -2.164622 -0.507352 H -1.719498 -1.909002 -2.099352 H -3.237145 -2.791763 -1.842216 C -3.466352 -0.737663 -1.322743 O -3.023238 0.365401 -0.884274 N -4.689293 -0.796648 -1.769400 H -4.929686 -1.512356 -2.434674 C -5.720106 0.178242 -1.573124 H -5.361119 1.088406 -1.164136 H -6.298314 0.394282 -2.468827 H -6.468731 -0.268090 -0.869427 NMA-30water-NPT-pos-1_05633 FINAL SINGLE POINT ENERGY -248.223829296142 Magnitude (Debye) : 4.42195 C -2.630370 -1.959366 -1.508379 H -2.296324 -2.162081 -0.473953 H -1.715441 -1.928785 -2.103998 H -3.229121 -2.792628 -1.844933 C -3.469692 -0.737294 -1.320635 O -3.026943 0.365179 -0.887033 N -4.687093 -0.799207 -1.764606 H -4.935059 -1.502156 -2.458923 C -5.726838 0.176071 -1.567843 H -5.360931 1.079883 -1.155319 H -6.294955 0.408549 -2.472754 H -6.467507 -0.265121 -0.865716 NMA-30water-NPT-pos-1_05634 FINAL SINGLE POINT ENERGY -248.222590171441 Magnitude (Debye) : 4.40466 C -2.624827 -1.959912 -1.507132 H -2.315683 -2.162026 -0.444817 H -1.714411 -1.943277 -2.109199 H -3.222409 -2.795385 -1.848710 C -3.471860 -0.735184 -1.319115 O -3.030317 0.364344 -0.889500 N -4.685976 -0.802384 -1.760746 H -4.940286 -1.493958 -2.478172 C -5.734703 0.173242 -1.562288 H -5.358002 1.074654 -1.143723 H -6.286986 0.421286 -2.478040 H -6.463092 -0.259476 -0.863842 NMA-30water-NPT-pos-1_05635 FINAL SINGLE POINT ENERGY -248.222181025903 Magnitude (Debye) : 4.36084 C -2.619129 -1.960894 -1.504610 H -2.335297 -2.163766 -0.425341 H -1.715808 -1.951977 -2.113789 H -3.217038 -2.799429 -1.852975 C -3.472695 -0.731541 -1.318284 O -3.033325 0.362999 -0.891612 N -4.686320 -0.806284 -1.758046 H -4.943938 -1.485834 -2.489822 C -5.743328 0.169995 -1.556693 H -5.352855 1.071943 -1.129887 H -6.274305 0.431795 -2.483132 H -6.458250 -0.252877 -0.862278 NMA-30water-NPT-pos-1_05636 FINAL SINGLE POINT ENERGY -248.222990102690 Magnitude (Debye) : 4.29077 C -2.613524 -1.962377 -1.500693 H -2.354625 -2.166969 -0.418300 H -1.718648 -1.954619 -2.117022 H -3.212644 -2.803614 -1.857072 C -3.472179 -0.726672 -1.318267 O -3.035915 0.361293 -0.893299 N -4.688327 -0.810883 -1.756557 H -4.945318 -1.477483 -2.493041 C -5.752201 0.166678 -1.551249 H -5.346629 1.069640 -1.115028 H -6.257426 0.439692 -2.487014 H -6.456287 -0.247336 -0.858980 NMA-30water-NPT-pos-1_05637 FINAL SINGLE POINT ENERGY -248.224822257376 Magnitude (Debye) : 4.20037 C -2.608320 -1.964372 -1.495471 H -2.372462 -2.171660 -0.423521 H -1.721753 -1.951177 -2.118529 H -3.208701 -2.806633 -1.860427 C -3.470439 -0.720957 -1.319206 O -3.038010 0.359413 -0.894486 N -4.691986 -0.816019 -1.756123 H -4.944577 -1.470314 -2.489048 C -5.760778 0.163612 -1.546054 H -5.340631 1.065359 -1.100537 H -6.237467 0.444938 -2.489357 H -6.459988 -0.244538 -0.852323 NMA-30water-NPT-pos-1_05638 FINAL SINGLE POINT ENERGY -248.226950976707 Magnitude (Debye) : 4.10083 C -2.603819 -1.966800 -1.489251 H -2.387124 -2.178232 -0.437814 H -1.724017 -1.941848 -2.118180 H -3.204761 -2.807421 -1.862725 C -3.467716 -0.714829 -1.321240 O -3.039516 0.357567 -0.895104 N -4.697093 -0.821414 -1.756405 H -4.942621 -1.467103 -2.480865 C -5.768614 0.160964 -1.541062 H -5.335900 1.057404 -1.087497 H -6.216018 0.447821 -2.490496 H -6.470472 -0.245196 -0.842174 NMA-30water-NPT-pos-1_05639 FINAL SINGLE POINT ENERGY -248.228573394039 Magnitude (Debye) : 4.00652 C -2.600275 -1.969484 -1.482552 H -2.396670 -2.187447 -0.455224 H -1.724687 -1.927047 -2.115911 H -3.200632 -2.805459 -1.864027 C -3.464337 -0.708733 -1.324490 O -3.040336 0.355969 -0.895095 N -4.703313 -0.826742 -1.756970 H -4.940770 -1.471117 -2.472350 C -5.775464 0.158693 -1.536090 H -5.332937 1.045301 -1.076388 H -6.194919 0.448874 -2.491225 H -6.486738 -0.248815 -0.830338 NMA-30water-NPT-pos-1_05640 FINAL SINGLE POINT ENERGY -248.229802700844 Magnitude (Debye) : 3.93080 C -2.597860 -1.972162 -1.476023 H -2.399263 -2.200280 -0.468270 H -1.723532 -1.907415 -2.111595 H -3.196460 -2.800923 -1.864797 C -3.460677 -0.703096 -1.329029 O -3.040396 0.354809 -0.894429 N -4.710280 -0.831747 -1.757443 H -4.940150 -1.484563 -2.466399 C -5.781300 0.156580 -1.530915 H -5.331621 1.029927 -1.066988 H -6.175974 0.448741 -2.492409 H -6.506265 -0.254058 -0.819942 NMA-30water-NPT-pos-1_05641 FINAL SINGLE POINT ENERGY -248.231375769088 Magnitude (Debye) : 3.88176 C -2.596629 -1.974543 -1.470222 H -2.393736 -2.217411 -0.470807 H -1.720843 -1.883819 -2.104998 H -3.192674 -2.794647 -1.865819 C -3.457113 -0.698281 -1.334868 O -3.039661 0.354233 -0.893110 N -4.717685 -0.836363 -1.757654 H -4.941134 -1.507051 -2.463215 C -5.786255 0.154320 -1.525402 H -5.331292 1.013257 -1.058461 H -6.160651 0.448019 -2.494512 H -6.526133 -0.259406 -0.814243 NMA-30water-NPT-pos-1_05642 FINAL SINGLE POINT ENERGY -248.233329770406 Magnitude (Debye) : 3.86080 C -2.596503 -1.976388 -1.465344 H -2.380232 -2.238455 -0.461461 H -1.717275 -1.857340 -2.095843 H -3.189810 -2.787900 -1.868003 C -3.453988 -0.694551 -1.341936 O -3.038145 0.354310 -0.891180 N -4.725285 -0.840727 -1.757651 H -4.943328 -1.535378 -2.460208 C -5.790533 0.151612 -1.519586 H -5.331002 0.997786 -1.049636 H -6.149875 0.447139 -2.497252 H -6.543971 -0.263700 -0.815613 NMA-30water-NPT-pos-1_05643 FINAL SINGLE POINT ENERGY -248.234903596936 Magnitude (Debye) : 3.86463 C -2.597271 -1.977579 -1.461143 H -2.360418 -2.261613 -0.444492 H -1.713630 -1.829219 -2.083934 H -3.188244 -2.781992 -1.872128 C -3.451580 -0.692040 -1.350068 O -3.035904 0.355021 -0.888726 N -4.732877 -0.845084 -1.757584 H -4.946076 -1.564947 -2.453651 C -5.794323 0.148258 -1.513666 H -5.329922 0.985688 -1.039460 H -6.143983 0.446349 -2.499600 H -6.558486 -0.266435 -0.824999 NMA-30water-NPT-pos-1_05644 FINAL SINGLE POINT ENERGY -248.235626100460 Magnitude (Debye) : 3.88798 C -2.598670 -1.978113 -1.457155 H -2.337024 -2.284214 -0.427090 H -1.710647 -1.800767 -2.069304 H -3.187920 -2.777839 -1.878623 C -3.450092 -0.690741 -1.359016 O -3.033034 0.356253 -0.885874 N -4.740255 -0.849646 -1.757577 H -4.948993 -1.591609 -2.440564 C -5.797714 0.144225 -1.507941 H -5.327784 0.977977 -1.027482 H -6.142813 0.445792 -2.500130 H -6.569669 -0.267856 -0.841772 NMA-30water-NPT-pos-1_05645 FINAL SINGLE POINT ENERGY -248.235667994610 Magnitude (Debye) : 3.92551 C -2.600463 -1.978060 -1.452972 H -2.313078 -2.303611 -0.415925 H -1.708854 -1.773255 -2.052313 H -3.188203 -2.775640 -1.887431 C -3.449645 -0.690521 -1.368456 O -3.029660 0.357814 -0.882787 N -4.747196 -0.854510 -1.757647 H -4.952202 -1.612948 -2.419738 C -5.800653 0.139661 -1.502725 H -5.325100 0.974125 -1.014095 H -6.145854 0.445622 -2.497545 H -6.578770 -0.268921 -0.863872 NMA-30water-NPT-pos-1_05646 FINAL SINGLE POINT ENERGY -248.235304372392 Magnitude (Debye) : 3.97304 C -2.602484 -1.977518 -1.448385 H -2.291292 -2.317811 -0.415203 H -1.708458 -1.747789 -2.033692 H -3.187947 -2.774855 -1.898035 C -3.450276 -0.691148 -1.378011 O -3.025916 0.359460 -0.879651 N -4.753455 -0.859607 -1.757690 H -4.956349 -1.628877 -2.391968 C -5.802942 0.134842 -1.498285 H -5.322998 0.972364 -1.000369 H -6.152389 0.446086 -2.491132 H -6.587966 -0.271104 -0.888246 NMA-30water-NPT-pos-1_05647 FINAL SINGLE POINT ENERGY -248.234670964393 Magnitude (Debye) : 4.02838 C -2.604651 -1.976571 -1.443406 H -2.273688 -2.325751 -0.426098 H -1.709316 -1.725212 -2.014506 H -3.185782 -2.774473 -1.909628 C -3.451945 -0.692330 -1.387276 O -3.021938 0.360919 -0.876662 N -4.758772 -0.864702 -1.757498 H -4.962486 -1.641643 -2.359759 C -5.804326 0.130073 -1.494787 H -5.322772 0.970470 -0.987582 H -6.161609 0.447553 -2.481013 H -6.599559 -0.275963 -0.911661 NMA-30water-NPT-pos-1_05648 FINAL SINGLE POINT ENERGY -248.233830850616 Magnitude (Debye) : 4.09131 C -2.606954 -1.975249 -1.438264 H -2.261363 -2.327433 -0.446721 H -1.710989 -1.706049 -1.996059 H -3.180492 -2.773449 -1.921368 C -3.454544 -0.693759 -1.395844 O -3.017852 0.361926 -0.874014 N -4.762911 -0.869448 -1.756820 H -4.971851 -1.655118 -2.326503 C -5.804631 0.125570 -1.492256 H -5.325436 0.966578 -0.976725 H -6.172717 0.450477 -2.468153 H -6.614801 -0.284519 -0.931723 NMA-30water-NPT-pos-1_05649 FINAL SINGLE POINT ENERGY -248.232671574404 Magnitude (Debye) : 4.16184 C -2.609453 -1.973500 -1.433386 H -2.254317 -2.323994 -0.472263 H -1.712885 -1.690504 -1.979740 H -3.171347 -2.771092 -1.932618 C -3.457928 -0.695150 -1.403343 O -3.013790 0.362246 -0.871884 N -4.765717 -0.873514 -1.755474 H -4.985442 -1.673014 -2.295037 C -5.803904 0.121387 -1.490577 H -5.331428 0.959743 -0.968153 H -6.184987 0.455302 -2.454111 H -6.632947 -0.296769 -0.947565 NMA-30water-NPT-pos-1_05650 FINAL SINGLE POINT ENERGY -248.231056497380 Magnitude (Debye) : 4.23748 C -2.612259 -1.971185 -1.429361 H -2.251419 -2.317601 -0.495579 H -1.714440 -1.678516 -1.966807 H -3.158288 -2.767312 -1.943114 C -3.461933 -0.696272 -1.409460 O -3.009884 0.361690 -0.870427 N -4.767173 -0.876755 -1.753453 H -5.003416 -1.696556 -2.266162 C -5.802439 0.117412 -1.489562 H -5.340508 0.950160 -0.961454 H -6.197753 0.462328 -2.440608 H -6.651307 -0.311688 -0.959739 NMA-30water-NPT-pos-1_05651 FINAL SINGLE POINT ENERGY -248.229330639063 Magnitude (Debye) : 4.31173 C -2.615477 -1.968106 -1.426813 H -2.250881 -2.310864 -0.508954 H -1.715292 -1.669853 -1.958141 H -3.141944 -2.762679 -1.952986 C -3.466381 -0.696962 -1.413957 O -3.006263 0.360130 -0.869763 N -4.767422 -0.879289 -1.750944 H -5.024753 -1.723411 -2.238359 C -5.800691 0.113429 -1.489043 H -5.351824 0.939080 -0.955516 H -6.210313 0.471564 -2.429024 H -6.666306 -0.327724 -0.969492 NMA-30water-NPT-pos-1_05652 FINAL SINGLE POINT ENERGY -248.228459157745 Magnitude (Debye) : 4.37594 C -2.619108 -1.964110 -1.426144 H -2.251452 -2.305620 -0.507359 H -1.715381 -1.664212 -1.954041 H -3.123496 -2.758301 -1.962656 C -3.471089 -0.697140 -1.416682 O -3.003041 0.357501 -0.869968 N -4.766730 -0.881400 -1.748225 H -5.047508 -1.748982 -2.209062 C -5.799152 0.109206 -1.488945 H -5.364160 0.928388 -0.948826 H -6.221826 0.482632 -2.420045 H -6.674784 -0.343393 -0.978006 NMA-30water-NPT-pos-1_05653 FINAL SINGLE POINT ENERGY -248.228897448063 Magnitude (Debye) : 4.42160 C -2.622962 -1.959192 -1.427328 H -2.253606 -2.301839 -0.491323 H -1.714945 -1.661275 -1.954138 H -3.104410 -2.755508 -1.972587 C -3.475873 -0.696804 -1.417560 O -3.000311 0.353806 -0.871076 N -4.765420 -0.883375 -1.745554 H -5.069468 -1.768775 -2.176224 C -5.798224 0.104595 -1.489282 H -5.376329 0.919891 -0.939974 H -6.231305 0.494788 -2.413601 H -6.674902 -0.357716 -0.985969 NMA-30water-NPT-pos-1_05654 FINAL SINGLE POINT ENERGY -248.230032773817 Magnitude (Debye) : 4.44292 C -2.626704 -1.953520 -1.429951 H -2.259421 -2.297794 -0.466555 H -1.714403 -1.660705 -1.957505 H -3.086097 -2.755382 -1.982985 C -3.480556 -0.696027 -1.416598 O -2.998134 0.349113 -0.873073 N -4.763804 -0.885377 -1.743098 H -5.088768 -1.780148 -2.139136 C -5.798136 0.099598 -1.490103 H -5.387587 0.914506 -0.928240 H -6.237731 0.507049 -2.409086 H -6.666569 -0.370431 -0.993410 NMA-30water-NPT-pos-1_05655 FINAL SINGLE POINT ENERGY -248.231157595283 Magnitude (Debye) : 4.43778 C -2.629989 -1.947366 -1.433472 H -2.271262 -2.291279 -0.440748 H -1.714172 -1.662093 -1.962889 H -3.069608 -2.758280 -1.993535 C -3.484965 -0.694946 -1.413867 O -2.996533 0.343553 -0.875904 N -4.762127 -0.887387 -1.740923 H -5.104292 -1.783080 -2.098490 C -5.798883 0.094400 -1.491436 H -5.397828 0.911803 -0.913957 H -6.240240 0.518392 -2.405717 H -6.651486 -0.382047 -0.999697 NMA-30water-NPT-pos-1_05656 FINAL SINGLE POINT ENERGY -248.231953808520 Magnitude (Debye) : 4.40836 C -2.632583 -1.941040 -1.437451 H -2.290611 -2.280661 -0.420584 H -1.714497 -1.664912 -1.968989 H -3.055523 -2.763605 -2.003347 C -3.488937 -0.693754 -1.409504 O -2.995487 0.337313 -0.879472 N -4.760527 -0.889204 -1.739003 H -5.115878 -1.780208 -2.056060 C -5.800237 0.089324 -1.493251 H -5.407451 0.910204 -0.898423 H -6.238320 0.527937 -2.402870 H -6.632846 -0.393741 -1.003678 NMA-30water-NPT-pos-1_05657 FINAL SINGLE POINT ENERGY -248.232507346164 Magnitude (Debye) : 4.36080 C -2.634400 -1.934840 -1.441640 H -2.317645 -2.265310 -0.410286 H -1.715341 -1.668511 -1.974673 H -3.044045 -2.769979 -2.011165 C -3.492343 -0.692687 -1.403705 O -2.994933 0.330632 -0.883649 N -4.759043 -0.890492 -1.737266 H -5.124279 -1.776209 -2.014157 C -5.801840 0.084741 -1.495456 H -5.417019 0.907696 -0.883400 H -6.231962 0.535076 -2.400319 H -6.614583 -0.407010 -1.004036 NMA-30water-NPT-pos-1_05658 FINAL SINGLE POINT ENERGY -248.233195789727 Magnitude (Debye) : 4.30425 C -2.635496 -1.929020 -1.445983 H -2.351267 -2.245642 -0.411158 H -1.716364 -1.672169 -1.979102 H -3.035225 -2.775733 -2.015773 C -3.495107 -0.692015 -1.396727 O -2.994789 0.323792 -0.888279 N -4.757663 -0.890896 -1.735646 H -5.130698 -1.776202 -1.974877 C -5.803357 0.080936 -1.497903 H -5.426943 0.902625 -0.870506 H -6.221734 0.539541 -2.398338 H -6.600148 -0.423013 -0.999939 NMA-30water-NPT-pos-1_05659 FINAL SINGLE POINT ENERGY -248.233993267202 Magnitude (Debye) : 4.24725 C -2.636034 -1.923758 -1.450599 H -2.389316 -2.223042 -0.421487 H -1.716987 -1.675175 -1.981766 H -3.029158 -2.779446 -2.016395 C -3.497228 -0.692025 -1.388886 O -2.994956 0.317114 -0.893189 N -4.756414 -0.890227 -1.734141 H -5.135850 -1.783293 -1.939373 C -5.804620 0.078012 -1.500373 H -5.437300 0.894239 -0.860747 H -6.208732 0.541391 -2.397652 H -6.591255 -0.441815 -0.991743 NMA-30water-NPT-pos-1_05660 FINAL SINGLE POINT ENERGY -248.234024260589 Magnitude (Debye) : 4.19519 C -2.636244 -1.919128 -1.455756 H -2.428881 -2.199720 -0.436688 H -1.716527 -1.676914 -1.982425 H -3.026082 -2.780340 -2.012965 C -3.498780 -0.693003 -1.380545 O -2.995328 0.310941 -0.898195 N -4.755414 -0.888584 -1.732825 H -5.139187 -1.796772 -1.907703 C -5.805683 0.075844 -1.502595 H -5.447780 0.882899 -0.854286 H -6.194406 0.540913 -2.399228 H -6.587461 -0.462056 -0.981252 NMA-30water-NPT-pos-1_05661 FINAL SINGLE POINT ENERGY -248.232796915396 Magnitude (Debye) : 4.15042 C -2.636362 -1.915109 -1.461809 H -2.466817 -2.178352 -0.450180 H -1.714371 -1.676960 -1.981019 H -3.026390 -2.778468 -2.006204 C -3.499894 -0.695195 -1.372092 O -2.995801 0.305608 -0.903115 N -4.754851 -0.886321 -1.731801 H -5.139135 -1.812669 -1.879375 C -5.806766 0.074135 -1.504313 H -5.457754 0.870012 -0.850449 H -6.180274 0.538460 -2.403906 H -6.586866 -0.481376 -0.971246 NMA-30water-NPT-pos-1_05662 FINAL SINGLE POINT ENERGY -248.231166138666 Magnitude (Debye) : 4.11487 C -2.636563 -1.911629 -1.469030 H -2.500430 -2.161369 -0.455683 H -1.710140 -1.675127 -1.977556 H -3.030556 -2.774683 -1.997491 C -3.500733 -0.698766 -1.363903 O -2.996278 0.301418 -0.907784 N -4.754903 -0.883872 -1.731154 H -5.134102 -1.826090 -1.854021 C -5.808151 0.072529 -1.505372 H -5.466417 0.857690 -0.847972 H -6.167624 0.534257 -2.411973 H -6.587324 -0.497265 -0.964583 NMA-30water-NPT-pos-1_05663 FINAL SINGLE POINT ENERGY -248.230371531495 Magnitude (Debye) : 4.09088 C -2.636916 -1.908644 -1.477376 H -2.528026 -2.150135 -0.450476 H -1.703806 -1.671510 -1.972043 H -3.038979 -2.770364 -1.988559 C -3.501454 -0.703756 -1.356310 O -2.996685 0.298595 -0.912069 N -4.755651 -0.881596 -1.730917 H -5.123372 -1.833460 -1.831694 C -5.810084 0.070732 -1.505758 H -5.473025 0.848155 -0.845491 H -6.157302 0.528286 -2.422866 H -6.587370 -0.507828 -0.963425 NMA-30water-NPT-pos-1_05664 FINAL SINGLE POINT ENERGY -248.230396484177 Magnitude (Debye) : 4.08060 C -2.637400 -1.906185 -1.486395 H -2.548878 -2.144646 -0.437036 H -1.695739 -1.666463 -1.964465 H -3.051764 -2.766914 -1.981065 C -3.502162 -0.710048 -1.349558 O -2.996976 0.297259 -0.915884 N -4.757046 -0.879686 -1.731072 H -5.107491 -1.833733 -1.812812 C -5.812684 0.068601 -1.505581 H -5.477158 0.843008 -0.842163 H -6.149659 0.520340 -2.435196 H -6.586660 -0.512232 -0.968780 NMA-30water-NPT-pos-1_05665 FINAL SINGLE POINT ENERGY -248.230349684050 Magnitude (Debye) : 4.08524 C -2.637952 -1.904357 -1.495387 H -2.562817 -2.144005 -0.421385 H -1.686666 -1.660555 -1.954851 H -3.068468 -2.765161 -1.976177 C -3.502881 -0.717352 -1.343791 O -2.997136 0.297406 -0.919191 N -4.758903 -0.878140 -1.731558 H -5.088227 -1.828711 -1.797979 C -5.815898 0.066187 -1.505013 H -5.478917 0.842657 -0.838133 H -6.144657 0.510216 -2.447114 H -6.586066 -0.510855 -0.980344 NMA-30water-NPT-pos-1_05666 FINAL SINGLE POINT ENERGY -248.229624366760 Magnitude (Debye) : 4.10481 C -2.638521 -1.903324 -1.503682 H -2.569922 -2.147129 -0.409967 H -1.677558 -1.654477 -1.943365 H -3.087962 -2.764958 -1.974378 C -3.503562 -0.725228 -1.339055 O -2.997182 0.298916 -0.922001 N -4.760948 -0.876791 -1.732286 H -5.068223 -1.822555 -1.787804 C -5.819505 0.063713 -1.504239 H -5.478932 0.846242 -0.834555 H -6.142051 0.497947 -2.456857 H -6.587540 -0.505204 -0.996581 NMA-30water-NPT-pos-1_05667 FINAL SINGLE POINT ENERGY -248.228602371371 Magnitude (Debye) : 4.13789 C -2.639097 -1.903278 -1.510804 H -2.570442 -2.153186 -0.407491 H -1.669435 -1.648944 -1.930411 H -3.108520 -2.765237 -1.975555 C -3.504108 -0.733127 -1.335320 O -2.997165 0.301579 -0.924361 N -4.762893 -0.875414 -1.733167 H -5.050309 -1.820222 -1.782767 C -5.823178 0.061497 -1.503426 H -5.478181 0.852074 -0.833121 H -6.141566 0.483950 -2.463264 H -6.593666 -0.497545 -1.015106 NMA-30water-NPT-pos-1_05668 FINAL SINGLE POINT ENERGY -248.228134661491 Magnitude (Debye) : 4.18094 C -2.639704 -1.904407 -1.516514 H -2.564798 -2.161757 -0.416131 H -1.663156 -1.644588 -1.916693 H -3.128132 -2.764495 -1.979309 C -3.504415 -0.740463 -1.332517 O -2.997165 0.305129 -0.926339 N -4.764531 -0.873902 -1.734123 H -5.036601 -1.824897 -1.783125 C -5.826602 0.059828 -1.502703 H -5.477716 0.858320 -0.835402 H -6.143025 0.469059 -2.466085 H -6.606739 -0.490165 -1.033400 NMA-30water-NPT-pos-1_05669 FINAL SINGLE POINT ENERGY -248.228473042016 Magnitude (Debye) : 4.22800 C -2.640394 -1.906840 -1.520788 H -2.553560 -2.172885 -0.435400 H -1.659240 -1.641865 -1.903228 H -3.144914 -2.761406 -1.985289 C -3.504406 -0.746679 -1.330553 O -2.997281 0.309283 -0.928014 N -4.765781 -0.872402 -1.735099 H -5.027903 -1.835919 -1.788879 C -5.829607 0.058847 -1.502128 H -5.478396 0.863603 -0.842290 H -6.146391 0.454422 -2.466035 H -6.627512 -0.484427 -1.049676 NMA-30water-NPT-pos-1_05670 FINAL SINGLE POINT ENERGY -248.228988194584 Magnitude (Debye) : 4.27255 C -2.641227 -1.910606 -1.523795 H -2.537394 -2.187106 -0.462274 H -1.657785 -1.640999 -1.891311 H -3.157484 -2.755298 -1.993427 C -3.504041 -0.751313 -1.329339 O -2.997616 0.313774 -0.929461 N -4.766680 -0.871279 -1.736062 H -5.023877 -1.849152 -1.799792 C -5.832249 0.058487 -1.501688 H -5.480718 0.867382 -0.853709 H -6.151742 0.441301 -2.464554 H -6.654350 -0.480210 -1.063379 NMA-30water-NPT-pos-1_05671 FINAL SINGLE POINT ENERGY -248.229126625390 Magnitude (Debye) : 4.30901 C -2.642264 -1.915605 -1.525856 H -2.516981 -2.205435 -0.491599 H -1.658491 -1.641961 -1.882400 H -3.165193 -2.746371 -2.004026 C -3.503324 -0.754035 -1.328792 O -2.998268 0.318374 -0.930747 N -4.767323 -0.870944 -1.736996 H -5.023681 -1.859387 -1.815421 C -5.834793 0.058497 -1.501356 H -5.484728 0.870073 -0.868609 H -6.159150 0.430808 -2.463326 H -6.683544 -0.476192 -1.074957 NMA-30water-NPT-pos-1_05672 FINAL SINGLE POINT ENERGY -248.229247689987 Magnitude (Debye) : 4.33386 C -2.643544 -1.921611 -1.527366 H -2.492974 -2.229146 -0.517257 H -1.660793 -1.644499 -1.877943 H -3.168181 -2.735651 -2.017718 C -3.502280 -0.754674 -1.328830 O -2.999316 0.322903 -0.931924 N -4.767811 -0.871679 -1.737890 H -5.026508 -1.862696 -1.835195 C -5.837597 0.058551 -1.501165 H -5.490041 0.872901 -0.885217 H -6.168514 0.423660 -2.463677 H -6.710595 -0.470707 -1.085166 NMA-30water-NPT-pos-1_05673 FINAL SINGLE POINT ENERGY -248.230217101944 Magnitude (Debye) : 4.34530 C -2.645062 -1.928318 -1.528630 H -2.466131 -2.259205 -0.534412 H -1.664076 -1.648219 -1.879137 H -3.167257 -2.724713 -2.035274 C -3.500937 -0.753220 -1.329372 O -3.000806 0.327232 -0.933030 N -4.768213 -0.873546 -1.738723 H -5.031830 -1.857656 -1.858516 C -5.840975 0.058363 -1.501250 H -5.495991 0.877445 -0.901522 H -6.179405 0.420028 -2.466104 H -6.731593 -0.462560 -1.094483 NMA-30water-NPT-pos-1_05674 FINAL SINGLE POINT ENERGY -248.232222314278 Magnitude (Debye) : 4.34252 C -2.646728 -1.935441 -1.529701 H -2.437659 -2.295454 -0.541923 H -1.667925 -1.652702 -1.886673 H -3.163574 -2.715199 -2.057299 C -3.499312 -0.749814 -1.330331 O -3.002744 0.331287 -0.934089 N -4.768540 -0.876367 -1.739454 H -5.039446 -1.845573 -1.884888 C -5.845083 0.057774 -1.501822 H -5.501909 0.884931 -0.915900 H -6.191029 0.419562 -2.470171 H -6.744133 -0.451456 -1.102808 NMA-30water-NPT-pos-1_05675 FINAL SINGLE POINT ENERGY -248.234366240238 Magnitude (Debye) : 4.32650 C -2.648364 -1.942801 -1.530371 H -2.409471 -2.336195 -0.542888 H -1.672297 -1.657617 -1.900582 H -3.158212 -2.708222 -2.083850 C -3.497411 -0.744731 -1.331622 O -3.005096 0.335040 -0.935106 N -4.768752 -0.879771 -1.740018 H -5.049447 -1.829975 -1.914031 C -5.849869 0.056817 -1.503101 H -5.507411 0.895539 -0.927629 H -6.202358 0.421540 -2.474799 H -6.747767 -0.438117 -1.109402 NMA-30water-NPT-pos-1_05676 FINAL SINGLE POINT ENERGY -248.235662799004 Magnitude (Debye) : 4.30053 C -2.649749 -1.950348 -1.530361 H -2.383960 -2.378617 -0.542749 H -1.677555 -1.662785 -1.920211 H -3.151831 -2.703905 -2.114118 C -3.495259 -0.738355 -1.333183 O -3.007805 0.338511 -0.936075 N -4.768793 -0.883292 -1.740329 H -5.062004 -1.815311 -1.945892 C -5.855069 0.055718 -1.505273 H -5.512536 0.908145 -0.937022 H -6.212370 0.425082 -2.478767 H -6.744083 -0.424206 -1.112950 NMA-30water-NPT-pos-1_05677 FINAL SINGLE POINT ENERGY -248.235906756101 Magnitude (Debye) : 4.26906 C -2.650694 -1.958120 -1.529526 H -2.363410 -2.419687 -0.546761 H -1.684316 -1.668161 -1.944342 H -3.144584 -2.701329 -2.146371 C -3.492919 -0.731160 -1.334986 O -3.010804 0.341764 -0.936974 N -4.768638 -0.886530 -1.740316 H -5.076906 -1.804921 -1.980367 C -5.860271 0.054830 -1.508464 H -5.517631 0.920704 -0.945087 H -6.220304 0.429324 -2.481179 H -6.736343 -0.412034 -1.111752 NMA-30water-NPT-pos-1_05678 FINAL SINGLE POINT ENERGY -248.235625230436 Magnitude (Debye) : 4.23634 C -2.651085 -1.966174 -1.527951 H -2.349475 -2.456899 -0.558394 H -1.693197 -1.673772 -1.971382 H -3.136359 -2.698934 -2.178239 C -3.490498 -0.723677 -1.337041 O -3.014020 0.344901 -0.937769 N -4.768339 -0.889288 -1.739959 H -5.093070 -1.799294 -2.016808 C -5.865020 0.054519 -1.512735 H -5.523087 0.931008 -0.952976 H -6.225844 0.433532 -2.481757 H -6.728432 -0.403974 -1.104151 NMA-30water-NPT-pos-1_05679 FINAL SINGLE POINT ENERGY -248.235231250256 Magnitude (Debye) : 4.20514 C -2.650903 -1.974513 -1.525939 H -2.342883 -2.488712 -0.578729 H -1.704538 -1.679629 -1.999576 H -3.127149 -2.695161 -2.207250 C -3.488145 -0.716461 -1.339394 O -3.017391 0.348049 -0.938418 N -4.768038 -0.891588 -1.739318 H -5.108489 -1.796043 -2.053749 C -5.868981 0.055022 -1.518053 H -5.529092 0.937429 -0.961498 H -6.229212 0.437149 -2.480942 H -6.723178 -0.401568 -1.089266 NMA-30water-NPT-pos-1_05680 FINAL SINGLE POINT ENERGY -248.234638539867 Magnitude (Debye) : 4.17751 C -2.650220 -1.983028 -1.523966 H -2.343322 -2.514817 -0.606349 H -1.718189 -1.685656 -2.027202 H -3.117372 -2.688998 -2.231386 C -3.486033 -0.710044 -1.342109 O -3.020865 0.351337 -0.938874 N -4.767920 -0.893554 -1.738508 H -5.120785 -1.791579 -2.089169 C -5.872066 0.056356 -1.524257 H -5.535488 0.939379 -0.970847 H -6.231144 0.439797 -2.479804 H -6.720880 -0.404793 -1.067729 NMA-30water-NPT-pos-1_05681 FINAL SINGLE POINT ENERGY -248.233421012367 Magnitude (Debye) : 4.15610 C -2.649191 -1.991461 -1.522610 H -2.349442 -2.536292 -0.637458 H -1.733422 -1.691660 -2.052733 H -3.107998 -2.680280 -2.249501 C -3.484332 -0.704880 -1.345246 O -3.024407 0.354873 -0.939101 N -4.768145 -0.895290 -1.737656 H -5.127949 -1.783006 -2.121125 C -5.874424 0.058302 -1.531066 H -5.541737 0.937441 -0.980570 H -6.232743 0.441238 -2.479782 H -6.719268 -0.412032 -1.041860 NMA-30water-NPT-pos-1_05682 FINAL SINGLE POINT ENERGY -248.231400733697 Magnitude (Debye) : 4.14457 C -2.648027 -1.999402 -1.522482 H -2.359063 -2.555504 -0.666458 H -1.748949 -1.697332 -2.074939 H -3.100515 -2.669725 -2.261513 C -3.483171 -0.701298 -1.348832 O -3.027991 0.358714 -0.939077 N -4.768792 -0.896796 -1.736855 H -5.128861 -1.769232 -2.148331 C -5.876315 0.060494 -1.538140 H -5.546989 0.933188 -0.989735 H -6.235205 0.441285 -2.482267 H -6.714924 -0.420813 -1.015040 NMA-30water-NPT-pos-1_05683 FINAL SINGLE POINT ENERGY -248.229398310589 Magnitude (Debye) : 4.14682 C -2.646940 -2.006358 -1.524085 H -2.369764 -2.575335 -0.687468 H -1.763078 -1.702309 -2.092942 H -3.096745 -2.658782 -2.268377 C -3.482618 -0.699465 -1.352843 O -3.031599 0.362842 -0.938808 N -4.769822 -0.897945 -1.736131 H -5.123499 -1.751305 -2.170517 C -5.877961 0.062542 -1.545171 H -5.550267 0.928708 -0.997285 H -6.239506 0.439691 -2.488080 H -6.704956 -0.428742 -0.990726 NMA-30water-NPT-pos-1_05684 FINAL SINGLE POINT ENERGY -248.228347565173 Magnitude (Debye) : 4.16565 C -2.646076 -2.011912 -1.527636 H -2.379823 -2.597576 -0.696835 H -1.773956 -1.706267 -2.106221 H -3.098531 -2.649282 -2.271778 C -3.482671 -0.699372 -1.357197 O -3.035217 0.367160 -0.938326 N -4.771088 -0.898501 -1.735436 H -5.112905 -1.732192 -2.188542 C -5.879462 0.064154 -1.551940 H -5.550742 0.925905 -1.002513 H -6.246144 0.436068 -2.497086 H -6.688018 -0.434136 -0.971609 NMA-30water-NPT-pos-1_05685 FINAL SINGLE POINT ENERGY -248.228347232000 Magnitude (Debye) : 4.20170 C -2.645478 -2.015890 -1.532961 H -2.388899 -2.621424 -0.695090 H -1.779917 -1.709045 -2.114566 H -3.107273 -2.642914 -2.273526 C -3.483272 -0.700854 -1.361760 O -3.038848 0.371502 -0.937690 N -4.772373 -0.898179 -1.734667 H -5.098863 -1.715988 -2.204154 C -5.880777 0.065215 -1.558341 H -5.548024 0.925823 -1.005500 H -6.255061 0.429918 -2.508142 H -6.664656 -0.436323 -0.959104 NMA-30water-NPT-pos-1_05686 FINAL SINGLE POINT ENERGY -248.228669242864 Magnitude (Debye) : 4.25273 C -2.645124 -2.018402 -1.539605 H -2.397829 -2.643613 -0.686476 H -1.779853 -1.710763 -2.117997 H -3.123418 -2.640614 -2.274831 C -3.484324 -0.703625 -1.366371 O -3.042503 0.375657 -0.936975 N -4.773457 -0.896757 -1.733732 H -5.083249 -1.706383 -2.219222 C -5.881735 0.065807 -1.564364 H -5.542303 0.928330 -1.007270 H -6.265740 0.420775 -2.519455 H -6.637233 -0.435725 -0.953088 NMA-30water-NPT-pos-1_05687 FINAL SINGLE POINT ENERGY -248.228705917098 Magnitude (Debye) : 4.31315 C -2.645011 -2.019735 -1.547085 H -2.407805 -2.660038 -0.676558 H -1.773531 -1.711884 -2.116660 H -3.146094 -2.642147 -2.275806 C -3.485716 -0.707328 -1.370862 O -3.046202 0.379400 -0.936260 N -4.774188 -0.894204 -1.732627 H -5.067278 -1.704835 -2.234584 C -5.882068 0.066168 -1.570073 H -5.534285 0.932352 -1.009546 H -6.277427 0.408388 -2.529166 H -6.609559 -0.433744 -0.951904 NMA-30water-NPT-pos-1_05688 FINAL SINGLE POINT ENERGY -248.228406122689 Magnitude (Debye) : 4.37487 C -2.645198 -2.020220 -1.555068 H -2.419730 -2.667378 -0.670035 H -1.761712 -1.713190 -2.110764 H -3.173149 -2.646171 -2.275572 C -3.487340 -0.711582 -1.375085 O -3.049975 0.382521 -0.935620 N -4.774511 -0.890738 -1.731496 H -5.051239 -1.709725 -2.249344 C -5.881483 0.066595 -1.575578 H -5.524964 0.936477 -1.014226 H -6.289385 0.392852 -2.535923 H -6.586110 -0.432365 -0.952803 NMA-30water-NPT-pos-1_05689 FINAL SINGLE POINT ENERGY -248.228182246630 Magnitude (Debye) : 4.43034 C -2.645803 -2.020129 -1.563410 H -2.433967 -2.663886 -0.669655 H -1.746003 -1.715638 -2.100590 H -3.201627 -2.650767 -2.272875 C -3.489105 -0.716015 -1.378923 O -3.053856 0.384846 -0.935114 N -4.774450 -0.886752 -1.730587 H -5.034931 -1.717314 -2.261303 C -5.879768 0.067325 -1.580967 H -5.515357 0.939583 -1.022838 H -6.301079 0.374633 -2.539242 H -6.570724 -0.433356 -0.952962 NMA-30water-NPT-pos-1_05690 FINAL SINGLE POINT ENERGY -248.228501564687 Magnitude (Debye) : 4.47440 C -2.646965 -2.019606 -1.572104 H -2.450341 -2.649589 -0.675886 H -1.728491 -1.720157 -2.086590 H -3.228459 -2.654106 -2.266810 C -3.490934 -0.720284 -1.382295 O -3.057874 0.386241 -0.934786 N -4.774051 -0.882675 -1.730170 H -5.018316 -1.723642 -2.268128 C -5.876896 0.068420 -1.586217 H -5.506281 0.941263 -1.036167 H -6.312282 0.354508 -2.539606 H -6.565159 -0.437264 -0.950831 NMA-30water-NPT-pos-1_05691 FINAL SINGLE POINT ENERGY -248.229146592183 Magnitude (Debye) : 4.50516 C -2.648807 -2.018636 -1.581224 H -2.468214 -2.626218 -0.686874 H -1.711282 -1.727437 -2.069481 H -3.251089 -2.654981 -2.257313 C -3.492748 -0.724080 -1.385148 O -3.062038 0.386621 -0.934662 N -4.773338 -0.878849 -1.730444 H -5.001875 -1.726046 -2.268361 C -5.873048 0.069721 -1.591154 H -5.498203 0.941990 -1.054102 H -6.323034 0.333413 -2.538270 H -6.568413 -0.442919 -0.946872 NMA-30water-NPT-pos-1_05692 FINAL SINGLE POINT ENERGY -248.229449846413 Magnitude (Debye) : 4.52280 C -2.651413 -2.017041 -1.590879 H -2.486622 -2.596934 -0.698660 H -1.696090 -1.737782 -2.050317 H -3.267918 -2.653102 -2.245333 C -3.494459 -0.727132 -1.387455 O -3.066331 0.385937 -0.934751 N -4.772297 -0.875473 -1.731492 H -4.986646 -1.723908 -2.261921 C -5.868549 0.070907 -1.595518 H -5.491188 0.943053 -1.075724 H -6.333492 0.312281 -2.536829 H -6.577370 -0.447897 -0.943063 NMA-30water-NPT-pos-1_05693 FINAL SINGLE POINT ENERGY -248.229183005453 Magnitude (Debye) : 4.52834 C -2.654804 -2.014532 -1.601156 H -2.504522 -2.565660 -0.706001 H -1.683944 -1.751060 -2.030455 H -3.278519 -2.649181 -2.232757 C -3.495966 -0.729216 -1.389217 O -3.070700 0.384183 -0.935049 N -4.770880 -0.872577 -1.733277 H -4.974071 -1.718805 -2.250157 C -5.863764 0.071617 -1.599084 H -5.484974 0.946222 -1.099605 H -6.343684 0.291881 -2.536662 H -6.588181 -0.449550 -0.941667 NMA-30water-NPT-pos-1_05694 FINAL SINGLE POINT ENERGY -248.228933574385 Magnitude (Debye) : 4.52309 C -2.658930 -2.010822 -1.612003 H -2.521164 -2.535830 -0.704238 H -1.675077 -1.766746 -2.011432 H -3.283612 -2.644836 -2.222110 C -3.497173 -0.730166 -1.390469 O -3.075071 0.381390 -0.935537 N -4.769033 -0.870056 -1.735663 H -4.965777 -1.714100 -2.235501 C -5.859023 0.071572 -1.601755 H -5.479210 0.953157 -1.124283 H -6.353291 0.272741 -2.538462 H -6.597488 -0.445881 -0.944190 NMA-30water-NPT-pos-1_05695 FINAL SINGLE POINT ENERGY -248.229366381714 Magnitude (Debye) : 4.50816 C -2.663670 -2.005763 -1.623104 H -2.536438 -2.509048 -0.691733 H -1.669016 -1.784045 -1.994757 H -3.284730 -2.642209 -2.216008 C -3.498011 -0.729897 -1.391294 O -3.079353 0.377638 -0.936177 N -4.766728 -0.867746 -1.738479 H -4.963210 -1.713744 -2.220608 C -5.854577 0.070673 -1.603580 H -5.473748 0.964678 -1.148743 H -6.361557 0.255171 -2.542085 H -6.603112 -0.435988 -0.950870 NMA-30water-NPT-pos-1_05696 FINAL SINGLE POINT ENERGY -248.230351221367 Magnitude (Debye) : 4.48474 C -2.668864 -1.999420 -1.633868 H -2.550874 -2.484765 -0.671031 H -1.664861 -1.802048 -1.981687 H -3.283529 -2.643267 -2.216409 C -3.498456 -0.728427 -1.391831 O -3.083449 0.373064 -0.936911 N -4.763999 -0.865559 -1.741611 H -4.967186 -1.720326 -2.207156 C -5.850559 0.069039 -1.604726 H -5.468855 0.980261 -1.172684 H -6.367427 0.239347 -2.546764 H -6.604365 -0.420165 -0.960566 NMA-30water-NPT-pos-1_05697 FINAL SINGLE POINT ENERGY -248.231075882187 Magnitude (Debye) : 4.45347 C -2.674389 -1.992045 -1.643616 H -2.565299 -2.461303 -0.647591 H -1.661714 -1.819876 -1.973047 H -3.280976 -2.648933 -2.223899 C -3.498547 -0.725894 -1.392277 O -3.087260 0.367869 -0.937650 N -4.760976 -0.863600 -1.745061 H -4.977507 -1.733424 -2.194997 C -5.846983 0.066984 -1.605448 H -5.465182 0.998085 -1.196404 H -6.369842 0.225395 -2.551550 H -6.602097 -0.399812 -0.970900 NMA-30water-NPT-pos-1_05698 FINAL SINGLE POINT ENERGY -248.230981776076 Magnitude (Debye) : 4.41503 C -2.680188 -1.984010 -1.651826 H -2.580426 -2.437162 -0.627359 H -1.659090 -1.836761 -1.969151 H -3.276913 -2.658522 -2.237400 C -3.498390 -0.722549 -1.392881 O -3.090690 0.362318 -0.938284 N -4.757880 -0.862154 -1.748932 H -4.992974 -1.749733 -2.182456 C -5.843757 0.064940 -1.606052 H -5.463495 1.015641 -1.220418 H -6.368062 0.213420 -2.555735 H -6.598446 -0.377118 -0.978645 NMA-30water-NPT-pos-1_05699 FINAL SINGLE POINT ENERGY -248.230367983004 Magnitude (Debye) : 4.37120 C -2.686247 -1.975732 -1.658249 H -2.596634 -2.411717 -0.614929 H -1.657151 -1.852034 -1.969815 H -3.270329 -2.669902 -2.254535 C -3.498146 -0.718734 -1.393920 O -3.093651 0.356718 -0.938682 N -4.754994 -0.861560 -1.753346 H -5.011765 -1.764843 -2.167475 C -5.840738 0.063340 -1.606841 H -5.464329 1.030565 -1.245052 H -6.361909 0.203478 -2.559097 H -6.596071 -0.354476 -0.980502 NMA-30water-NPT-pos-1_05700 FINAL SINGLE POINT ENERGY -248.230088056542 Magnitude (Debye) : 4.32539 C -2.692525 -1.967601 -1.662901 H -2.613901 -2.385336 -0.612693 H -1.656625 -1.865065 -1.974438 H -3.260111 -2.680258 -2.272428 C -3.497997 -0.714827 -1.395673 O -3.096047 0.351396 -0.938712 N -4.752590 -0.862065 -1.758369 H -5.031954 -1.775183 -2.148641 C -5.837808 0.062495 -1.608032 H -5.467724 1.041304 -1.270183 H -6.351854 0.195535 -2.561934 H -6.596855 -0.333682 -0.974232 NMA-30water-NPT-pos-1_05701 FINAL SINGLE POINT ENERGY -248.230349673322 Magnitude (Debye) : 4.28230 C -2.698908 -1.959909 -1.665995 H -2.631835 -2.359271 -0.620580 H -1.658462 -1.875189 -1.982143 H -3.245743 -2.686995 -2.288504 C -3.498116 -0.711182 -1.398379 O -3.097779 0.346657 -0.938250 N -4.750883 -0.863747 -1.763969 H -5.051926 -1.779176 -2.125635 C -5.834955 0.062522 -1.609675 H -5.473102 1.047498 -1.295179 H -6.338975 0.189423 -2.564937 H -6.600694 -0.315336 -0.959679 NMA-30water-NPT-pos-1_05702 FINAL SINGLE POINT ENERGY -248.230472117679 Magnitude (Debye) : 4.24697 C -2.705212 -1.952813 -1.667893 H -2.649748 -2.335506 -0.636041 H -1.663401 -1.881680 -1.991923 H -3.227682 -2.688413 -2.301057 C -3.498642 -0.708079 -1.402217 O -3.098755 0.342746 -0.937200 N -4.750001 -0.866487 -1.770024 H -5.070669 -1.777625 -2.099233 C -5.832296 0.063340 -1.611652 H -5.479316 1.050039 -1.318987 H -6.324785 0.184840 -2.568936 H -6.605345 -0.298899 -0.938943 NMA-30water-NPT-pos-1_05703 FINAL SINGLE POINT ENERGY -248.229635424381 Magnitude (Debye) : 4.22492 C -2.711215 -1.946327 -1.669051 H -2.666766 -2.316551 -0.654347 H -1.671602 -1.883795 -2.002770 H -3.207411 -2.684081 -2.309558 C -3.499670 -0.705676 -1.407283 O -3.098910 0.339819 -0.935517 N -4.749985 -0.869988 -1.776346 H -5.087936 -1.773532 -2.071011 C -5.830023 0.064745 -1.613754 H -5.484839 1.050814 -1.340358 H -6.310973 0.181384 -2.574580 H -6.607493 -0.283309 -0.915521 NMA-30water-NPT-pos-1_05704 FINAL SINGLE POINT ENERGY -248.228033601600 Magnitude (Debye) : 4.22077 C -2.716688 -1.940339 -1.669937 H -2.681986 -2.305025 -0.669593 H -1.682473 -1.880841 -2.013770 H -3.187260 -2.674950 -2.314730 C -3.501256 -0.704000 -1.413584 O -3.098223 0.337924 -0.933209 N -4.750809 -0.873847 -1.782729 H -5.104141 -1.771214 -2.042829 C -5.828319 0.066508 -1.615795 H -5.488070 1.052084 -1.358138 H -6.299089 0.178617 -2.582007 H -6.604144 -0.267646 -0.893076 NMA-30water-NPT-pos-1_05705 FINAL SINGLE POINT ENERGY -248.226810828282 Magnitude (Debye) : 4.23652 C -2.721425 -1.934687 -1.670877 H -2.694633 -2.302894 -0.676794 H -1.694706 -1.872280 -2.024149 H -3.170040 -2.663150 -2.318367 C -3.503416 -0.702950 -1.421034 O -3.096726 0.337010 -0.930342 N -4.752431 -0.877679 -1.789005 H -5.119844 -1.774594 -2.016157 C -5.827289 0.068471 -1.617682 H -5.487709 1.055615 -1.371585 H -6.290302 0.176153 -2.590627 H -6.593585 -0.251508 -0.874449 NMA-30water-NPT-pos-1_05706 FINAL SINGLE POINT ENERGY -248.226657644575 Magnitude (Debye) : 4.26950 C -2.725274 -1.929261 -1.671902 H -2.704170 -2.310606 -0.674361 H -1.706546 -1.857831 -2.033295 H -3.158466 -2.651380 -2.322766 C -3.506137 -0.702340 -1.429460 O -3.094504 0.336944 -0.927032 N -4.754855 -0.881266 -1.795084 H -5.134981 -1.785212 -1.991595 C -5.826935 0.070615 -1.619443 H -5.483075 1.061879 -1.380579 H -6.285318 0.173741 -2.599177 H -6.575781 -0.235110 -0.861088 NMA-30water-NPT-pos-1_05707 FINAL SINGLE POINT ENERGY -248.227099411457 Magnitude (Debye) : 4.31216 C -2.728166 -1.924111 -1.672750 H -2.710308 -2.326732 -0.665020 H -1.716249 -1.837561 -2.040730 H -3.154420 -2.641872 -2.329796 C -3.509390 -0.701927 -1.438616 O -3.091692 0.337541 -0.923433 N -4.758168 -0.884620 -1.800956 H -5.148455 -1.801385 -1.968925 C -5.827143 0.073070 -1.621217 H -5.474226 1.069827 -1.385640 H -6.284451 0.171323 -2.606046 H -6.552397 -0.219228 -0.852795 NMA-30water-NPT-pos-1_05708 FINAL SINGLE POINT ENERGY -248.227262645720 Magnitude (Debye) : 4.35440 C -2.730119 -1.919467 -1.673068 H -2.712954 -2.348480 -0.654236 H -1.722638 -1.811950 -2.046062 H -3.158323 -2.635362 -2.339958 C -3.513134 -0.701455 -1.448204 O -3.088455 0.338587 -0.919725 N -4.762494 -0.887908 -1.806646 H -5.158527 -1.819272 -1.947637 C -5.827689 0.076058 -1.623224 H -5.461814 1.077349 -1.387749 H -6.287768 0.169043 -2.609718 H -6.526501 -0.205049 -0.847771 NMA-30water-NPT-pos-1_05709 FINAL SINGLE POINT ENERGY -248.227042952794 Magnitude (Debye) : 4.38754 C -2.731212 -1.915677 -1.672636 H -2.712158 -2.372628 -0.647672 H -1.725513 -1.781914 -2.048911 H -3.168968 -2.630756 -2.352084 C -3.517306 -0.700676 -1.457893 O -3.084964 0.339861 -0.916098 N -4.767912 -0.891307 -1.812175 H -5.163639 -1.834831 -1.927419 C -5.828263 0.079811 -1.625703 H -5.446783 1.082141 -1.388067 H -6.295225 0.167214 -2.609200 H -6.501871 -0.193894 -0.843097 NMA-30water-NPT-pos-1_05710 FINAL SINGLE POINT ENERGY -248.227119526691 Magnitude (Debye) : 4.40594 C -2.731534 -1.913074 -1.671446 H -2.708072 -2.396290 -0.649419 H -1.725724 -1.748768 -2.048894 H -3.183943 -2.625776 -2.363919 C -3.521818 -0.699377 -1.467330 O -3.081369 0.341150 -0.912740 N -4.774384 -0.894900 -1.817537 H -5.163039 -1.845343 -1.908341 C -5.828548 0.084471 -1.628814 H -5.430063 1.082495 -1.387671 H -6.306766 0.166257 -2.604261 H -6.481860 -0.186794 -0.835836 NMA-30water-NPT-pos-1_05711 FINAL SINGLE POINT ENERGY -248.227956443184 Magnitude (Debye) : 4.40786 C -2.731153 -1.911854 -1.669666 H -2.700921 -2.417378 -0.661264 H -1.724847 -1.714134 -2.045694 H -3.200370 -2.618059 -2.373139 C -3.526554 -0.697392 -1.476165 O -3.077793 0.342256 -0.909832 N -4.781736 -0.898618 -1.822695 H -5.157054 -1.850139 -1.890781 C -5.828325 0.090024 -1.632527 H -5.412353 1.077790 -1.387375 H -6.322363 0.166627 -2.595470 H -6.468162 -0.184020 -0.824510 NMA-30water-NPT-pos-1_05712 FINAL SINGLE POINT ENERGY -248.229088428842 Magnitude (Debye) : 4.39481 C -2.730117 -1.912004 -1.667578 H -2.690972 -2.434866 -0.682529 H -1.724627 -1.679773 -2.039210 H -3.215600 -2.606050 -2.378223 C -3.531382 -0.694624 -1.484067 O -3.074338 0.343010 -0.907543 N -4.789684 -0.902240 -1.827605 H -5.147046 -1.850727 -1.875263 C -5.827551 0.096273 -1.636581 H -5.394013 1.068664 -1.387631 H -6.341982 0.168752 -2.583978 H -6.460262 -0.184839 -0.809995 NMA-30water-NPT-pos-1_05713 FINAL SINGLE POINT ENERGY -248.229564125450 Magnitude (Debye) : 4.37084 C -2.728480 -1.913277 -1.665523 H -2.678505 -2.448963 -0.710150 H -1.726418 -1.647383 -2.029695 H -3.227672 -2.589457 -2.378933 C -3.536174 -0.691052 -1.490745 O -3.071088 0.343276 -0.906025 N -4.797879 -0.905429 -1.832231 H -5.135125 -1.850347 -1.862255 C -5.826353 0.102873 -1.640562 H -5.375049 1.056886 -1.388526 H -6.365432 0.172978 -2.571099 H -6.455994 -0.187722 -0.795077 NMA-30water-NPT-pos-1_05714 FINAL SINGLE POINT ENERGY -248.228868018451 Magnitude (Debye) : 4.34023 C -2.726321 -1.915219 -1.663865 H -2.663777 -2.461139 -0.739060 H -1.730792 -1.618393 -2.017835 H -3.235579 -2.569335 -2.376452 C -3.540818 -0.686737 -1.495963 O -3.068121 0.342966 -0.905401 N -4.805974 -0.907824 -1.836560 H -5.123561 -1.852757 -1.852031 C -5.824964 0.109406 -1.644061 H -5.355232 1.044925 -1.389871 H -6.392131 0.179537 -2.557820 H -6.452718 -0.190834 -0.783071 NMA-30water-NPT-pos-1_05715 FINAL SINGLE POINT ENERGY -248.227511656083 Magnitude (Debye) : 4.30540 C -2.723754 -1.917245 -1.662921 H -2.647019 -2.473723 -0.763277 H -1.737365 -1.593800 -2.004729 H -3.239323 -2.547890 -2.373215 C -3.545242 -0.681826 -1.499546 O -3.065518 0.342043 -0.905760 N -4.813697 -0.909183 -1.840614 H -5.114065 -1.860359 -1.844621 C -5.823666 0.115492 -1.646795 H -5.334375 1.035238 -1.391394 H -6.420936 0.188528 -2.544495 H -6.448313 -0.192523 -0.776510 NMA-30water-NPT-pos-1_05716 FINAL SINGLE POINT ENERGY -248.226357235672 Magnitude (Debye) : 4.26536 C -2.720933 -1.918794 -1.662836 H -2.628531 -2.488808 -0.777967 H -1.744840 -1.574071 -1.991768 H -3.239719 -2.527984 -2.372371 C -3.549418 -0.676546 -1.501396 O -3.063362 0.340529 -0.907150 N -4.820894 -0.909492 -1.844447 H -5.107309 -1.872665 -1.839890 C -5.822726 0.120878 -1.648652 H -5.312708 1.029450 -1.392975 H -6.450143 0.199903 -2.530878 H -6.441696 -0.191627 -0.776406 NMA-30water-NPT-pos-1_05717 FINAL SINGLE POINT ENERGY -248.225850780316 Magnitude (Debye) : 4.21690 C -2.718031 -1.919509 -1.663488 H -2.608905 -2.506820 -0.781678 H -1.751294 -1.559166 -1.980422 H -3.237851 -2.512343 -2.376830 C -3.553360 -0.671194 -1.501487 O -3.061729 0.338504 -0.909575 N -4.827506 -0.908952 -1.848125 H -5.103066 -1.886433 -1.837655 C -5.822325 0.125498 -1.649665 H -5.291149 1.027818 -1.394800 H -6.477707 0.213468 -2.516480 H -6.432955 -0.187629 -0.782002 NMA-30water-NPT-pos-1_05718 FINAL SINGLE POINT ENERGY -248.225697240125 Magnitude (Debye) : 4.15763 C -2.715230 -1.919337 -1.664523 H -2.589193 -2.525933 -0.776946 H -1.754697 -1.548697 -1.971956 H -3.234302 -2.502635 -2.388108 C -3.557104 -0.666118 -1.499866 O -3.060666 0.336094 -0.912994 N -4.833498 -0.907853 -1.851707 H -5.100740 -1.897363 -1.837747 C -5.822494 0.129465 -1.649963 H -5.271255 1.029307 -1.397322 H -6.501616 0.228884 -2.501008 H -6.423246 -0.180681 -0.790863 NMA-30water-NPT-pos-1_05719 FINAL SINGLE POINT ENERGY -248.225685408234 Magnitude (Debye) : 4.08839 C -2.712690 -1.918476 -1.665563 H -2.570793 -2.542927 -0.768682 H -1.753613 -1.542183 -1.967180 H -3.228635 -2.498901 -2.405587 C -3.560685 -0.661700 -1.496645 O -3.060177 0.333461 -0.917325 N -4.838809 -0.906434 -1.855232 H -5.099843 -1.901974 -1.840020 C -5.823099 0.133007 -1.649724 H -5.254839 1.032197 -1.401063 H -6.520267 0.245679 -2.484692 H -6.414481 -0.171506 -0.799311 NMA-30water-NPT-pos-1_05720 FINAL SINGLE POINT ENERGY -248.226063370378 Magnitude (Debye) : 4.01367 C -2.710520 -1.917223 -1.666385 H -2.555129 -2.554613 -0.761893 H -1.747791 -1.539303 -1.966285 H -3.219549 -2.499720 -2.426725 C -3.564125 -0.658326 -1.491997 O -3.060220 0.330794 -0.922456 N -4.843337 -0.904796 -1.858713 H -5.100247 -1.898765 -1.844327 C -5.823895 0.136379 -1.649111 H -5.243451 1.034864 -1.406371 H -6.532751 0.263276 -2.468399 H -6.408732 -0.161102 -0.803347 NMA-30water-NPT-pos-1_05721 FINAL SINGLE POINT ENERGY -248.227234368809 Magnitude (Debye) : 3.94077 C -2.708730 -1.915833 -1.666968 H -2.543351 -2.558837 -0.760167 H -1.738342 -1.539973 -1.968841 H -3.205583 -2.502954 -2.448055 C -3.567433 -0.656367 -1.486140 O -3.060719 0.328285 -0.928256 N -4.846956 -0.902877 -1.862139 H -5.102239 -1.888609 -1.850507 C -5.824629 0.139764 -1.648196 H -5.237959 1.036371 -1.413253 H -6.538988 0.281026 -2.453536 H -6.407363 -0.150286 -0.800032 NMA-30water-NPT-pos-1_05722 FINAL SINGLE POINT ENERGY -248.229166831428 Magnitude (Debye) : 3.87837 C -2.707231 -1.914440 -1.667456 H -2.536154 -2.554899 -0.765051 H -1.727355 -1.544203 -1.973965 H -3.185852 -2.506560 -2.466323 C -3.570601 -0.656140 -1.479326 O -3.061584 0.326120 -0.934583 N -4.849542 -0.900471 -1.865481 H -5.106480 -1.874529 -1.858390 C -5.825150 0.143217 -1.646886 H -5.238318 1.036773 -1.421313 H -6.539660 0.298233 -2.441785 H -6.410266 -0.139282 -0.788757 NMA-30water-NPT-pos-1_05723 FINAL SINGLE POINT ENERGY -248.231291195639 Magnitude (Debye) : 3.83499 C -2.705873 -1.913042 -1.668091 H -2.533697 -2.543663 -0.775895 H -1.717180 -1.551837 -1.980559 H -3.160465 -2.509160 -2.479313 C -3.573611 -0.657883 -1.471823 O -3.062732 0.324459 -0.941300 N -4.851010 -0.897302 -1.868693 H -5.113811 -1.860753 -1.867810 C -5.825460 0.146659 -1.644939 H -5.243573 1.037128 -1.429802 H -6.535952 0.314168 -2.434713 H -6.415801 -0.127687 -0.771508 NMA-30water-NPT-pos-1_05724 FINAL SINGLE POINT ENERGY -248.233062774223 Magnitude (Debye) : 3.81645 C -2.704506 -1.911511 -1.669166 H -2.535595 -2.527509 -0.789926 H -1.709705 -1.562327 -1.987553 H -3.130620 -2.510335 -2.486272 C -3.576441 -0.661732 -1.463904 O -3.064107 0.323425 -0.948283 N -4.851357 -0.893151 -1.871727 H -5.124865 -1.850980 -1.878638 C -5.825704 0.149934 -1.642075 H -5.252090 1.039209 -1.437768 H -6.529148 0.328058 -2.433354 H -6.421527 -0.114834 -0.751918 NMA-30water-NPT-pos-1_05725 FINAL SINGLE POINT ENERGY -248.234198518953 Magnitude (Debye) : 3.82397 C -2.703024 -1.909626 -1.670979 H -2.540995 -2.510009 -0.802665 H -1.705859 -1.574649 -1.994064 H -3.098474 -2.510694 -2.488011 C -3.579068 -0.667696 -1.455829 O -3.065696 0.323087 -0.955427 N -4.850694 -0.887994 -1.874536 H -5.139574 -1.846464 -1.890779 C -5.826108 0.152898 -1.638096 H -5.262033 1.044893 -1.444288 H -6.520224 0.339071 -2.437858 H -6.425169 -0.100235 -0.733855 NMA-30water-NPT-pos-1_05726 FINAL SINGLE POINT ENERGY -248.234798611749 Magnitude (Debye) : 3.85315 C -2.701381 -1.907149 -1.673742 H -2.548821 -2.495047 -0.809138 H -1.705386 -1.587349 -1.999467 H -3.066815 -2.511734 -2.486650 C -3.581468 -0.675658 -1.447838 O -3.067523 0.323457 -0.962658 N -4.849249 -0.882049 -1.877086 H -5.156916 -1.845357 -1.904113 C -5.826888 0.155508 -1.632967 H -5.271950 1.055346 -1.448714 H -6.509616 0.346352 -2.447362 H -6.425304 -0.083862 -0.720293 NMA-30water-NPT-pos-1_05727 FINAL SINGLE POINT ENERGY -248.235200210733 Magnitude (Debye) : 3.89614 C -2.699574 -1.903950 -1.677459 H -2.558168 -2.485356 -0.805981 H -1.706930 -1.598702 -2.003384 H -3.038555 -2.515380 -2.484915 C -3.583599 -0.685363 -1.440132 O -3.069631 0.324478 -0.969926 N -4.847306 -0.875681 -1.879342 H -5.175161 -1.843892 -1.918445 C -5.828150 0.157874 -1.626823 H -5.281194 1.070363 -1.450828 H -6.497284 0.349122 -2.460158 H -6.421636 -0.066229 -0.712697 NMA-30water-NPT-pos-1_05728 FINAL SINGLE POINT ENERGY -248.235425952400 Magnitude (Debye) : 3.94497 C -2.697620 -1.900138 -1.681851 H -2.568599 -2.481266 -0.793378 H -1.708413 -1.606981 -2.005613 H -3.016104 -2.523229 -2.485029 C -3.585393 -0.696438 -1.432866 O -3.072065 0.326036 -0.977202 N -4.845132 -0.869257 -1.881261 H -5.192439 -1.838354 -1.933519 C -5.829826 0.160247 -1.619942 H -5.289960 1.088286 -1.450836 H -6.483001 0.346841 -2.474090 H -6.415027 -0.048341 -0.710782 NMA-30water-NPT-pos-1_05729 FINAL SINGLE POINT ENERGY -248.235042620007 Magnitude (Debye) : 3.99379 C -2.695550 -1.896085 -1.686457 H -2.580033 -2.480802 -0.775086 H -1.707734 -1.610774 -2.006023 H -3.000839 -2.535688 -2.487635 C -3.586766 -0.708406 -1.426151 O -3.074858 0.327963 -0.984469 N -4.842924 -0.863033 -1.882783 H -5.207278 -1.826538 -1.949097 C -5.831670 0.162957 -1.612713 H -5.298912 1.106573 -1.449207 H -6.466716 0.339351 -2.487051 H -6.407360 -0.031566 -0.712575 NMA-30water-NPT-pos-1_05730 FINAL SINGLE POINT ENERGY -248.233843276496 Magnitude (Debye) : 4.03942 C -2.693391 -1.892325 -1.690833 H -2.592382 -2.480998 -0.756524 H -1.703585 -1.609284 -2.004433 H -2.992924 -2.551570 -2.491468 C -3.587623 -0.720728 -1.420064 O -3.078024 0.330060 -0.991718 N -4.840782 -0.857114 -1.883828 H -5.218942 -1.808374 -1.965041 C -5.833317 0.166313 -1.605572 H -5.308704 1.122677 -1.446481 H -6.448826 0.326953 -2.497409 H -6.401170 -0.017430 -0.714892 NMA-30water-NPT-pos-1_05731 FINAL SINGLE POINT ENERGY -248.232179283035 Magnitude (Debye) : 4.08098 C -2.691136 -1.889398 -1.694696 H -2.605285 -2.479258 -0.742621 H -1.696045 -1.602492 -2.000542 H -2.991548 -2.568458 -2.494036 C -3.587888 -0.732833 -1.414662 O -3.081562 0.332116 -0.998941 N -4.838717 -0.851450 -1.884296 H -5.227587 -1.785928 -1.981389 C -5.834378 0.170523 -1.598910 H -5.319610 1.134793 -1.443110 H -6.430289 0.310409 -2.504290 H -6.398937 -0.007319 -0.714407 NMA-30water-NPT-pos-1_05732 FINAL SINGLE POINT ENERGY -248.230652755868 Magnitude (Debye) : 4.11928 C -2.688729 -1.887725 -1.697930 H -2.618075 -2.474084 -0.736565 H -1.686592 -1.591128 -1.993996 H -2.995355 -2.583570 -2.492806 C -3.587512 -0.744161 -1.409990 O -3.085457 0.333928 -1.006122 N -4.836669 -0.845878 -1.884079 H -5.234188 -1.762882 -1.998397 C -5.834562 0.175636 -1.592950 H -5.331374 1.142306 -1.439363 H -6.412573 0.290848 -2.507661 H -6.402123 -0.002156 -0.709155 NMA-30water-NPT-pos-1_05733 FINAL SINGLE POINT ENERGY -248.229560088603 Magnitude (Debye) : 4.15507 C -2.686081 -1.887538 -1.700539 H -2.629870 -2.465290 -0.739349 H -1.677537 -1.576465 -1.984562 H -3.002877 -2.594626 -2.486179 C -3.586503 -0.754202 -1.406100 O -3.089689 0.335322 -1.013238 N -4.834558 -0.840206 -1.883070 H -5.240130 -1.743338 -2.016476 C -5.833780 0.181518 -1.587679 H -5.343234 1.145918 -1.435297 H -6.397455 0.269634 -2.508198 H -6.410471 -0.002170 -0.699634 NMA-30water-NPT-pos-1_05734 FINAL SINGLE POINT ENERGY -248.228719275379 Magnitude (Debye) : 4.18801 C -2.683129 -1.888852 -1.702602 H -2.639707 -2.453990 -0.749702 H -1.671206 -1.560036 -1.972331 H -3.012846 -2.600418 -2.474022 C -3.584928 -0.762538 -1.403055 O -3.094239 0.336172 -1.020261 N -4.832356 -0.834340 -1.881200 H -5.246448 -1.730077 -2.035975 C -5.832171 0.187881 -1.582888 H -5.354085 1.147486 -1.430778 H -6.386691 0.248197 -2.506916 H -6.422118 -0.006905 -0.688603 NMA-30water-NPT-pos-1_05735 FINAL SINGLE POINT ENERGY -248.227784674223 Magnitude (Debye) : 4.21504 C -2.679860 -1.891473 -1.704232 H -2.646658 -2.442443 -0.764242 H -1.669223 -1.543355 -1.957827 H -3.024402 -2.601047 -2.457757 C -3.582914 -0.768867 -1.400928 O -3.099079 0.336416 -1.027152 N -4.830139 -0.828378 -1.878456 H -5.253099 -1.723159 -2.056850 C -5.830039 0.194339 -1.578315 H -5.362755 1.149499 -1.425562 H -6.381601 0.227917 -2.504645 H -6.434400 -0.015425 -0.679739 NMA-30water-NPT-pos-1_05736 FINAL SINGLE POINT ENERGY -248.226569635682 Magnitude (Debye) : 4.23132 C -2.676328 -1.895028 -1.705546 H -2.649950 -2.433658 -0.778050 H -1.672058 -1.527688 -1.942015 H -3.037172 -2.597866 -2.440123 C -3.580618 -0.773026 -1.399795 O -3.104164 0.336058 -1.033862 N -4.828066 -0.822596 -1.874893 H -5.258874 -1.720016 -2.078481 C -5.827736 0.200509 -1.573780 H -5.368371 1.154236 -1.419440 H -6.382721 0.210066 -2.501588 H -6.444766 -0.026594 -0.676190 NMA-30water-NPT-pos-1_05737 FINAL SINGLE POINT ENERGY -248.225634052454 Magnitude (Debye) : 4.23276 C -2.672652 -1.899061 -1.706593 H -2.649068 -2.430581 -0.786031 H -1.678880 -1.513889 -1.926209 H -3.051193 -2.593076 -2.424557 C -3.578206 -0.774997 -1.399726 O -3.109409 0.335174 -1.040331 N -4.826319 -0.817334 -1.870614 H -5.262044 -1.716953 -2.099820 C -5.825553 0.206102 -1.569238 H -5.370737 1.162806 -1.412384 H -6.389670 0.195791 -2.497208 H -6.451391 -0.039307 -0.679659 NMA-30water-NPT-pos-1_05738 FINAL SINGLE POINT ENERGY -248.225694777203 Magnitude (Debye) : 4.21782 C -2.669015 -1.903194 -1.707275 H -2.643834 -2.434910 -0.785020 H -1.687705 -1.502355 -1.911903 H -3.066591 -2.588943 -2.414204 C -3.575830 -0.774899 -1.400769 O -3.114691 0.333908 -1.046483 N -4.825033 -0.812874 -1.865741 H -5.261185 -1.710864 -2.119770 C -5.823649 0.210988 -1.564775 H -5.370487 1.174603 -1.404631 H -6.401288 0.186100 -2.490523 H -6.453473 -0.052666 -0.690049 NMA-30water-NPT-pos-1_05739 FINAL SINGLE POINT ENERGY -248.226657896963 Magnitude (Debye) : 4.18873 C -2.665658 -1.907273 -1.707316 H -2.634435 -2.446241 -0.775416 H -1.695893 -1.493108 -1.900563 H -3.083073 -2.586817 -2.410812 C -3.573613 -0.772979 -1.402949 O -3.119847 0.332458 -1.052238 N -4.824256 -0.809362 -1.860386 H -5.255736 -1.700300 -2.137558 C -5.822024 0.215197 -1.560565 H -5.368889 1.187543 -1.396630 H -6.415961 0.181789 -2.480625 H -6.451337 -0.066111 -0.705465 NMA-30water-NPT-pos-1_05740 FINAL SINGLE POINT ENERGY -248.227732065509 Magnitude (Debye) : 4.14931 C -2.662853 -1.911390 -1.706360 H -2.621419 -2.462254 -0.760925 H -1.700973 -1.486061 -1.893396 H -3.099523 -2.586531 -2.414103 C -3.571648 -0.769577 -1.406264 O -3.124686 0.331064 -1.057506 N -4.823948 -0.806786 -1.854635 H -5.246198 -1.685845 -2.153014 C -5.820542 0.218855 -1.556825 H -5.367386 1.198931 -1.388871 H -6.431989 0.183366 -2.467155 H -6.446342 -0.079486 -0.722514 NMA-30water-NPT-pos-1_05741 FINAL SINGLE POINT ENERGY -248.228375587646 Magnitude (Debye) : 4.10616 C -2.660830 -1.915769 -1.704120 H -2.605626 -2.479798 -0.746663 H -1.701564 -1.481363 -1.891173 H -3.114076 -2.586630 -2.422068 C -3.570000 -0.765095 -1.410687 O -3.129014 0.329987 -1.062196 N -4.824005 -0.804992 -1.848542 H -5.234049 -1.669962 -2.166680 C -5.819003 0.222115 -1.553757 H -5.367142 1.206439 -1.381713 H -6.447904 0.190969 -2.450553 H -6.440497 -0.092965 -0.737013 NMA-30water-NPT-pos-1_05742 FINAL SINGLE POINT ENERGY -248.228838155216 Magnitude (Debye) : 4.06727 C -2.659706 -1.920604 -1.700478 H -2.588087 -2.495990 -0.737202 H -1.697939 -1.479632 -1.894132 H -3.124657 -2.585222 -2.431930 C -3.568709 -0.759959 -1.416168 O -3.132653 0.329487 -1.066228 N -4.824309 -0.803746 -1.842147 H -5.221364 -1.656253 -2.179691 C -5.817243 0.225074 -1.551477 H -5.368733 1.208816 -1.375254 H -6.462688 0.204341 -2.432053 H -6.435709 -0.106755 -0.745178 NMA-30water-NPT-pos-1_05743 FINAL SINGLE POINT ENERGY -248.229749964100 Magnitude (Debye) : 4.04042 C -2.659462 -1.925957 -1.695502 H -2.569894 -2.508872 -0.735430 H -1.691879 -1.481884 -1.902011 H -3.129620 -2.580851 -2.441143 C -3.567800 -0.754579 -1.422642 O -3.135470 0.329806 -1.069537 N -4.824794 -0.802839 -1.835506 H -5.210104 -1.648019 -2.193286 C -5.815241 0.227710 -1.549945 H -5.372028 1.206224 -1.369263 H -6.475844 0.222833 -2.413428 H -6.432884 -0.120643 -0.744949 NMA-30water-NPT-pos-1_05744 FINAL SINGLE POINT ENERGY -248.231114479509 Magnitude (Debye) : 4.03051 C -2.659970 -1.931725 -1.689410 H -2.552069 -2.517674 -0.742105 H -1.685916 -1.489168 -1.914158 H -3.128196 -2.573006 -2.448047 C -3.567280 -0.749315 -1.430015 O -3.137384 0.331137 -1.072082 N -4.825500 -0.802207 -1.828739 H -5.201307 -1.646562 -2.208046 C -5.813167 0.229852 -1.548945 H -5.376206 1.200200 -1.363198 H -6.487287 0.245456 -2.396547 H -6.431467 -0.133674 -0.736709 NMA-30water-NPT-pos-1_05745 FINAL SINGLE POINT ENERGY -248.232258253431 Magnitude (Debye) : 4.03799 C -2.661055 -1.937656 -1.682543 H -2.535426 -2.522890 -0.755771 H -1.682411 -1.502128 -1.929676 H -3.120672 -2.562278 -2.452151 C -3.567116 -0.744444 -1.438163 O -3.138360 0.333604 -1.073855 N -4.826562 -0.801979 -1.822049 H -5.194773 -1.650426 -2.223401 C -5.811327 0.231228 -1.548155 H -5.379946 1.193231 -1.356305 H -6.497072 0.270952 -2.382896 H -6.429806 -0.144298 -0.722871 NMA-30water-NPT-pos-1_05746 FINAL SINGLE POINT ENERGY -248.232579015090 Magnitude (Debye) : 4.05929 C -2.662541 -1.943373 -1.675321 H -2.520457 -2.526226 -0.772907 H -1.682841 -1.520689 -1.947565 H -3.108362 -2.550256 -2.454132 C -3.567232 -0.740132 -1.446922 O -3.138405 0.337247 -1.074877 N -4.828149 -0.802410 -1.815690 H -5.189504 -1.656275 -2.237828 C -5.810057 0.231565 -1.547246 H -5.381798 1.187894 -1.347832 H -6.505089 0.297883 -2.373207 H -6.426034 -0.150867 -0.706746 NMA-30water-NPT-pos-1_05747 FINAL SINGLE POINT ENERGY -248.232224174461 Magnitude (Debye) : 4.08908 C -2.664297 -1.948434 -1.668198 H -2.507295 -2.530269 -0.788561 H -1.687431 -1.543954 -1.966840 H -3.093366 -2.539209 -2.455554 C -3.567504 -0.736424 -1.456085 O -3.137557 0.342009 -1.075206 N -4.830384 -0.803752 -1.809901 H -5.184473 -1.660621 -2.249605 C -5.809608 0.230718 -1.545961 H -5.380681 1.185774 -1.337319 H -6.510890 0.324719 -2.367351 H -6.418850 -0.152153 -0.691414 NMA-30water-NPT-pos-1_05748 FINAL SINGLE POINT ENERGY -248.231839704778 Magnitude (Debye) : 4.12162 C -2.666261 -1.952435 -1.661585 H -2.495849 -2.537625 -0.797806 H -1.695129 -1.570304 -1.986613 H -3.078124 -2.531532 -2.458215 C -3.567776 -0.733251 -1.465408 O -3.135878 0.347744 -1.074931 N -4.833289 -0.806152 -1.804847 H -5.179175 -1.661220 -2.257540 C -5.810077 0.228759 -1.544137 H -5.376264 1.186677 -1.324847 H -6.513738 0.349942 -2.364519 H -6.407938 -0.147664 -0.678982 NMA-30water-NPT-pos-1_05749 FINAL SINGLE POINT ENERGY -248.231831765695 Magnitude (Debye) : 4.15207 C -2.668430 -1.955164 -1.655749 H -2.486183 -2.549588 -0.797802 H -1.703903 -1.597678 -2.006123 H -3.064849 -2.529051 -2.463227 C -3.567872 -0.730451 -1.474621 O -3.133452 0.354230 -1.074168 N -4.836770 -0.809605 -1.800588 H -5.173822 -1.657728 -2.261393 C -5.811372 0.225966 -1.541704 H -5.368992 1.188719 -1.311095 H -6.512858 0.372166 -2.363593 H -6.394063 -0.137756 -0.670218 NMA-30water-NPT-pos-1_05750 FINAL SINGLE POINT ENERGY -248.231775830175 Magnitude (Debye) : 4.17818 C -2.670826 -1.956697 -1.650768 H -2.478863 -2.565173 -0.789176 H -1.711369 -1.623982 -2.024683 H -3.055045 -2.532439 -2.470215 C -3.567630 -0.727803 -1.483449 O -3.130377 0.361194 -1.073048 N -4.840631 -0.813954 -1.797076 H -5.169295 -1.651746 -2.261977 C -5.813235 0.222737 -1.538680 H -5.359761 1.189195 -1.297162 H -6.507752 0.390258 -2.363541 H -6.378988 -0.123582 -0.664445 NMA-30water-NPT-pos-1_05751 FINAL SINGLE POINT ENERGY -248.231089550347 Magnitude (Debye) : 4.20004 C -2.673454 -1.957366 -1.646607 H -2.474940 -2.581406 -0.775462 H -1.715605 -1.647514 -2.041547 H -3.049383 -2.541077 -2.477209 C -3.566927 -0.725065 -1.491635 O -3.126770 0.368341 -1.071709 N -4.844622 -0.818922 -1.794174 H -5.166901 -1.646319 -2.260947 C -5.815312 0.219481 -1.535159 H -5.349502 1.185680 -1.284275 H -6.498460 0.403454 -2.363731 H -6.365210 -0.106903 -0.659755 NMA-30water-NPT-pos-1_05752 FINAL SINGLE POINT ENERGY -248.229928834082 Magnitude (Debye) : 4.21984 C -2.676274 -1.957610 -1.643237 H -2.475553 -2.594621 -0.761190 H -1.715844 -1.667239 -2.055779 H -3.047907 -2.553416 -2.481339 C -3.565705 -0.722016 -1.498960 O -3.122767 0.375384 -1.070289 N -4.848497 -0.824206 -1.791711 H -5.167933 -1.644802 -2.260178 C -5.817239 0.216513 -1.531284 H -5.338860 1.176820 -1.273511 H -6.485683 0.411417 -2.364087 H -6.355455 -0.089725 -0.653653 NMA-30water-NPT-pos-1_05753 FINAL SINGLE POINT ENERGY -248.229175893927 Magnitude (Debye) : 4.23972 C -2.679199 -1.957816 -1.640702 H -2.481518 -2.601703 -0.750138 H -1.712681 -1.682826 -2.066241 H -3.050358 -2.567563 -2.479858 C -3.563982 -0.718486 -1.505262 O -3.118521 0.382065 -1.068919 N -4.852075 -0.829583 -1.789551 H -5.173068 -1.649256 -2.260844 C -5.818729 0.213985 -1.527175 H -5.328019 1.162691 -1.265584 H -6.470716 0.414234 -2.365052 H -6.351924 -0.073815 -0.644176 NMA-30water-NPT-pos-1_05754 FINAL SINGLE POINT ENERGY -248.229356910862 Magnitude (Debye) : 4.25956 C -2.682113 -1.958228 -1.639100 H -2.493105 -2.600764 -0.744405 H -1.707692 -1.694473 -2.071787 H -3.056429 -2.581820 -2.470973 C -3.561842 -0.714379 -1.510439 O -3.114184 0.388178 -1.067711 N -4.855269 -0.834994 -1.787635 H -5.181935 -1.659281 -2.262726 C -5.819648 0.211859 -1.522854 H -5.316664 1.144769 -1.260743 H -6.455198 0.412337 -2.367363 H -6.355555 -0.060280 -0.631062 NMA-30water-NPT-pos-1_05755 FINAL SINGLE POINT ENERGY -248.230262104291 Magnitude (Debye) : 4.27640 C -2.684912 -1.958901 -1.638543 H -2.509987 -2.591367 -0.744091 H -1.702761 -1.702674 -2.071554 H -3.065911 -2.595036 -2.454285 C -3.559412 -0.709680 -1.514443 O -3.109883 0.393567 -1.066758 N -4.858056 -0.840529 -1.785974 H -5.193190 -1.672241 -2.264321 C -5.820018 0.209932 -1.518237 H -5.304081 1.125577 -1.258767 H -6.440714 0.406365 -2.371665 H -6.365739 -0.049464 -0.616159 NMA-30water-NPT-pos-1_05756 FINAL SINGLE POINT ENERGY -248.231391312272 Magnitude (Debye) : 4.28598 C -2.687532 -1.959696 -1.639120 H -2.531296 -2.574510 -0.747282 H -1.699426 -1.708037 -2.065226 H -3.078767 -2.606800 -2.430885 C -3.556842 -0.704453 -1.517276 O -3.105711 0.398131 -1.066126 N -4.860435 -0.846321 -1.784590 H -5.205054 -1.684664 -2.263673 C -5.819984 0.207923 -1.513196 H -5.289449 1.108019 -1.259116 H -6.428392 0.397024 -2.378080 H -6.380671 -0.041168 -0.602728 NMA-30water-NPT-pos-1_05757 FINAL SINGLE POINT ENERGY -248.232459871341 Magnitude (Debye) : 4.28426 C -2.689971 -1.960304 -1.640880 H -2.555770 -2.552389 -0.750313 H -1.698450 -1.711160 -2.053178 H -3.095129 -2.617462 -2.403143 C -3.554287 -0.698828 -1.518981 O -3.101720 0.401815 -1.065858 N -4.862376 -0.852445 -1.783453 H -5.215919 -1.693748 -2.259262 C -5.819724 0.205579 -1.507661 H -5.272301 1.094472 -1.261193 H -6.418644 0.385003 -2.385948 H -6.398043 -0.034985 -0.594163 NMA-30water-NPT-pos-1_05758 FINAL SINGLE POINT ENERGY -248.233537880324 Magnitude (Debye) : 4.26947 C -2.692290 -1.960329 -1.643805 H -2.582023 -2.527779 -0.748616 H -1.699634 -1.712588 -2.036461 H -3.115190 -2.627913 -2.374151 C -3.551893 -0.692988 -1.519638 O -3.097923 0.404607 -1.065974 N -4.863800 -0.858852 -1.782461 H -5.224739 -1.698269 -2.250522 C -5.819360 0.202765 -1.501672 H -5.253021 1.085948 -1.264612 H -6.411188 0.370969 -2.393905 H -6.415685 -0.030549 -0.592896 NMA-30water-NPT-pos-1_05759 FINAL SINGLE POINT ENERGY -248.234705527665 Magnitude (Debye) : 4.24338 C -2.694614 -1.959421 -1.647766 H -2.608878 -2.502960 -0.738377 H -1.701867 -1.712796 -2.016661 H -3.138918 -2.639080 -2.346855 C -3.549787 -0.687152 -1.519357 O -3.094307 0.406531 -1.066474 N -4.864585 -0.865358 -1.781428 H -5.231208 -1.698885 -2.237981 C -5.818899 0.199493 -1.495388 H -5.233038 1.081813 -1.269293 H -6.405316 0.355624 -2.400277 H -6.432006 -0.027669 -0.599771 NMA-30water-NPT-pos-1_05760 FINAL SINGLE POINT ENERGY -248.235615126511 Magnitude (Debye) : 4.21160 C -2.697130 -1.957434 -1.652460 H -2.635577 -2.478663 -0.718495 H -1.703449 -1.712230 -1.995625 H -3.165664 -2.651264 -2.323166 C -3.548079 -0.681561 -1.518278 O -3.090848 0.407639 -1.067340 N -4.864585 -0.871661 -1.780115 H -5.235745 -1.697946 -2.223089 C -5.818224 0.195886 -1.489076 H -5.214573 1.080238 -1.275333 H -6.400250 0.339748 -2.403625 H -6.446271 -0.026383 -0.613864 NMA-30water-NPT-pos-1_05761 FINAL SINGLE POINT ENERGY -248.235655474161 Magnitude (Debye) : 4.18248 C -2.700079 -1.954477 -1.657420 H -2.661696 -2.453921 -0.691402 H -1.702706 -1.711392 -1.975106 H -3.193911 -2.663719 -2.303525 C -3.546863 -0.676462 -1.516567 O -3.087531 0.408011 -1.068539 N -4.863674 -0.877410 -1.778276 H -5.239249 -1.698733 -2.207743 C -5.817149 0.192110 -1.483076 H -5.200030 1.079079 -1.282768 H -6.395466 0.324189 -2.403185 H -6.458704 -0.026969 -0.632631 NMA-30water-NPT-pos-1_05762 FINAL SINGLE POINT ENERGY -248.234642987243 Magnitude (Debye) : 4.16444 C -2.703712 -1.950822 -1.662117 H -2.686876 -2.426992 -0.661956 H -1.698743 -1.710936 -1.956438 H -3.221406 -2.674801 -2.287197 C -3.546218 -0.672093 -1.514411 O -3.084355 0.407751 -1.070031 N -4.861801 -0.882306 -1.775716 H -5.242539 -1.704080 -2.193519 C -5.815477 0.188303 -1.477761 H -5.191365 1.076694 -1.291383 H -6.390859 0.309803 -2.399106 H -6.470327 -0.029877 -0.652453 NMA-30water-NPT-pos-1_05763 FINAL SINGLE POINT ENERGY -248.233097296311 Magnitude (Debye) : 4.16273 C -2.708204 -1.946753 -1.666081 H -2.710657 -2.396489 -0.635448 H -1.692000 -1.711692 -1.940372 H -3.245684 -2.682609 -2.272996 C -3.546194 -0.668668 -1.512002 O -3.081336 0.406982 -1.071768 N -4.859026 -0.886212 -1.772347 H -5.245704 -1.714893 -2.180945 C -5.813073 0.184528 -1.473460 H -5.189615 1.072464 -1.300635 H -6.386754 0.297369 -2.392434 H -6.482410 -0.035553 -0.669598 NMA-30water-NPT-pos-1_05764 FINAL SINGLE POINT ENERGY -248.231607460444 Magnitude (Debye) : 4.17771 C -2.713597 -1.942456 -1.668958 H -2.732473 -2.362006 -0.616014 H -1.684223 -1.714557 -1.927147 H -3.264676 -2.685716 -2.259970 C -3.546806 -0.666358 -1.509530 O -3.078486 0.405835 -1.073697 N -4.855519 -0.889193 -1.768196 H -5.247835 -1.729598 -2.169328 C -5.809938 0.180736 -1.470369 H -5.194681 1.066982 -1.309684 H -6.383784 0.287480 -2.384839 H -6.495605 -0.044183 -0.681421 NMA-30water-NPT-pos-1_05765 FINAL SINGLE POINT ENERGY -248.230478228397 Magnitude (Debye) : 4.20557 C -2.719784 -1.937984 -1.670528 H -2.751737 -2.324225 -0.605845 H -1.677856 -1.720283 -1.916707 H -3.277182 -2.683666 -2.247797 C -3.548020 -0.665270 -1.507162 O -3.075811 0.404438 -1.075761 N -4.851519 -0.891441 -1.763360 H -5.247426 -1.745000 -2.157278 C -5.806256 0.176768 -1.468511 H -5.205363 1.061944 -1.317481 H -6.382642 0.280452 -2.378136 H -6.509223 -0.055484 -0.687207 NMA-30water-NPT-pos-1_05766 FINAL SINGLE POINT ENERGY -248.229745753562 Magnitude (Debye) : 4.24066 C -2.726549 -1.933270 -1.670697 H -2.767921 -2.284781 -0.604903 H -1.675186 -1.729245 -1.908925 H -3.283092 -2.677171 -2.236901 C -3.549754 -0.665431 -1.505035 O -3.073300 0.402902 -1.077911 N -4.847268 -0.893170 -1.757950 H -5.243093 -1.757820 -2.143504 C -5.802375 0.172388 -1.467765 H -5.219704 1.059684 -1.322944 H -6.383778 0.276266 -2.373735 H -6.521237 -0.068693 -0.688092 NMA-30water-NPT-pos-1_05767 FINAL SINGLE POINT ENERGY -248.229286849709 Magnitude (Debye) : 4.27782 C -2.733618 -1.928164 -1.669493 H -2.780639 -2.246042 -0.610892 H -1.677634 -1.741315 -1.903750 H -3.283361 -2.668023 -2.228349 C -3.551879 -0.666770 -1.503251 O -3.070931 0.401312 -1.080103 N -4.842966 -0.894523 -1.752052 H -5.234147 -1.765949 -2.127359 C -5.798715 0.167375 -1.467964 H -5.235655 1.062302 -1.325173 H -6.387140 0.274572 -2.372198 H -6.529025 -0.082800 -0.686208 NMA-30water-NPT-pos-1_05768 FINAL SINGLE POINT ENERGY -248.228875684858 Magnitude (Debye) : 4.31383 C -2.740716 -1.922488 -1.667077 H -2.789701 -2.210828 -0.619537 H -1.685348 -1.755833 -1.901262 H -3.279727 -2.658695 -2.223533 C -3.554225 -0.669117 -1.501869 O -3.068681 0.399717 -1.082303 N -4.838756 -0.895527 -1.745707 H -5.220856 -1.769085 -2.109049 C -5.795641 0.161636 -1.468962 H -5.251816 1.070600 -1.323675 H -6.392096 0.274749 -2.373144 H -6.530338 -0.096844 -0.683685 NMA-30water-NPT-pos-1_05769 FINAL SINGLE POINT ENERGY -248.228350208555 Magnitude (Debye) : 4.34804 C -2.747632 -1.916132 -1.663719 H -2.795126 -2.182003 -0.625468 H -1.697129 -1.771704 -1.901674 H -3.274157 -2.651613 -2.223622 C -3.556591 -0.672203 -1.500914 O -3.066539 0.398134 -1.084488 N -4.834729 -0.896095 -1.738924 H -5.204428 -1.768827 -2.089574 C -5.793383 0.155274 -1.470673 H -5.267857 1.083402 -1.318507 H -6.397593 0.276015 -2.375501 H -6.523996 -0.110139 -0.681960 NMA-30water-NPT-pos-1_05770 FINAL SINGLE POINT ENERGY -248.227747866640 Magnitude (Debye) : 4.38122 C -2.754266 -1.909150 -1.659725 H -2.797073 -2.161922 -0.623990 H -1.710710 -1.787566 -1.905259 H -3.268181 -2.648266 -2.228901 C -3.558771 -0.675688 -1.500368 O -3.064514 0.396557 -1.086643 N -4.830954 -0.896066 -1.731703 H -5.186752 -1.768207 -2.070448 C -5.792030 0.148579 -1.473056 H -5.284300 1.097820 -1.310258 H -6.402486 0.277541 -2.377982 H -6.510218 -0.122401 -0.681452 NMA-30water-NPT-pos-1_05771 FINAL SINGLE POINT ENERGY -248.227225673116 Magnitude (Debye) : 4.41471 C -2.760633 -1.901835 -1.655314 H -2.795732 -2.151897 -0.613233 H -1.723405 -1.802012 -1.912217 H -3.262462 -2.648621 -2.238352 C -3.560566 -0.679191 -1.500181 O -3.062639 0.394965 -1.088757 N -4.827508 -0.895292 -1.724070 H -5.169833 -1.770506 -2.053183 C -5.791564 0.141940 -1.476106 H -5.301899 1.110296 -1.299880 H -6.405887 0.278553 -2.379550 H -6.490616 -0.133773 -0.681523 NMA-30water-NPT-pos-1_05772 FINAL SINGLE POINT ENERGY -248.226616955887 Magnitude (Debye) : 4.44774 C -2.766776 -1.894692 -1.650537 H -2.791271 -2.151947 -0.595203 H -1.733056 -1.813798 -1.922467 H -3.256887 -2.651233 -2.249789 C -3.561804 -0.682328 -1.500270 O -3.060955 0.393348 -1.090821 N -4.824513 -0.893752 -1.716115 H -5.155097 -1.777583 -2.038666 C -5.791913 0.135738 -1.479824 H -5.321050 1.117776 -1.288460 H -6.407418 0.278404 -2.379738 H -6.467897 -0.144760 -0.680697 NMA-30water-NPT-pos-1_05773 FINAL SINGLE POINT ENERGY -248.225664959132 Magnitude (Debye) : 4.47675 C -2.772653 -1.888341 -1.645317 H -2.783885 -2.160988 -0.574782 H -1.738871 -1.821950 -1.935463 H -3.251024 -2.653966 -2.260517 C -3.562363 -0.684760 -1.500531 O -3.059497 0.391713 -1.092823 N -4.822130 -0.891626 -1.708009 H -5.142975 -1.788703 -2.026787 C -5.792988 0.130264 -1.484178 H -5.341468 1.118532 -1.277012 H -6.407329 0.276613 -2.378771 H -6.445244 -0.156036 -0.677202 NMA-30water-NPT-pos-1_05774 FINAL SINGLE POINT ENERGY -248.224453068470 Magnitude (Debye) : 4.49670 C -2.778061 -1.883386 -1.639552 H -2.773868 -2.177264 -0.557584 H -1.741679 -1.825786 -1.950140 H -3.244606 -2.654844 -2.268112 C -3.562181 -0.686219 -1.500846 O -3.058273 0.390102 -1.094745 N -4.820519 -0.889256 -1.699972 H -5.133083 -1.800866 -2.016635 C -5.794736 0.125654 -1.489052 H -5.362149 1.112524 -1.266307 H -6.406455 0.272878 -2.377511 H -6.425485 -0.168152 -0.669815 NMA-30water-NPT-pos-1_05775 FINAL SINGLE POINT ENERGY -248.223499299596 Magnitude (Debye) : 4.50339 C -2.782662 -1.880315 -1.633202 H -2.761625 -2.198786 -0.548158 H -1.743416 -1.824875 -1.965081 H -3.237813 -2.652676 -2.271004 C -3.561268 -0.686541 -1.501099 O -3.057257 0.388589 -1.096560 N -4.819778 -0.887021 -1.692221 H -5.124778 -1.810366 -2.007088 C -5.797177 0.121865 -1.494207 H -5.381512 1.101395 -1.256782 H -6.406022 0.267057 -2.377207 H -6.410373 -0.181219 -0.658682 NMA-30water-NPT-pos-1_05776 FINAL SINGLE POINT ENERGY -248.223395853020 Magnitude (Debye) : 4.49491 C -2.786071 -1.879429 -1.626298 H -2.747619 -2.223680 -0.549051 H -1.746225 -1.819034 -1.978817 H -3.231337 -2.647350 -2.268772 C -3.559704 -0.685679 -1.501186 O -3.056387 0.387275 -1.098234 N -4.819902 -0.885220 -1.684924 H -5.117660 -1.814415 -1.997359 C -5.800412 0.118690 -1.499302 H -5.397696 1.088087 -1.248525 H -6.407302 0.259123 -2.379079 H -6.400381 -0.194771 -0.645572 NMA-30water-NPT-pos-1_05777 FINAL SINGLE POINT ENERGY -248.224318753354 Magnitude (Debye) : 4.47259 C -2.787942 -1.880806 -1.618943 H -2.732287 -2.250440 -0.560475 H -1.751656 -1.808332 -1.990140 H -3.226308 -2.639868 -2.262200 C -3.557631 -0.683710 -1.501018 O -3.055579 0.386277 -1.099728 N -4.820777 -0.883994 -1.678176 H -5.111793 -1.812133 -1.987275 C -5.804588 0.115835 -1.503969 H -5.408996 1.076038 -1.241417 H -6.411184 0.249139 -2.383835 H -6.395083 -0.207899 -0.633338 NMA-30water-NPT-pos-1_05778 FINAL SINGLE POINT ENERGY -248.226021853052 Magnitude (Debye) : 4.43954 C -2.788052 -1.884295 -1.611310 H -2.715959 -2.278158 -0.580272 H -1.760219 -1.793113 -1.998350 H -3.224107 -2.632098 -2.253100 C -3.555228 -0.680829 -1.500520 O -3.054742 0.385718 -1.100997 N -4.822211 -0.883311 -1.672001 H -5.107729 -1.804843 -1.977331 C -5.809842 0.113040 -1.507913 H -5.414381 1.068010 -1.235413 H -6.417848 0.237242 -2.391295 H -6.393756 -0.219532 -0.624942 NMA-30water-NPT-pos-1_05779 FINAL SINGLE POINT ENERGY -248.227886934207 Magnitude (Debye) : 4.40190 C -2.786350 -1.889558 -1.603655 H -2.698791 -2.306676 -0.604157 H -1.771286 -1.773972 -2.003372 H -3.226042 -2.626212 -2.243830 C -3.552695 -0.677332 -1.499629 O -3.053799 0.385712 -1.102004 N -4.823973 -0.882989 -1.666364 H -5.106359 -1.795714 -1.968551 C -5.816257 0.110186 -1.510959 H -5.413919 1.065013 -1.230860 H -6.426690 0.223679 -2.400376 H -6.395853 -0.228727 -0.622593 NMA-30water-NPT-pos-1_05780 FINAL SINGLE POINT ENERGY -248.229527043830 Magnitude (Debye) : 4.36665 C -2.782975 -1.896158 -1.596320 H -2.680737 -2.336550 -0.626515 H -1.783279 -1.751721 -2.005754 H -3.232889 -2.623863 -2.236536 C -3.550232 -0.673584 -1.498280 O -3.052697 0.386351 -1.102717 N -4.825849 -0.882786 -1.661208 H -5.108578 -1.788641 -1.962125 C -5.823823 0.107335 -1.513063 H -5.408861 1.065997 -1.228585 H -6.436556 0.208845 -2.409443 H -6.401244 -0.234860 -0.627227 NMA-30water-NPT-pos-1_05781 FINAL SINGLE POINT ENERGY -248.231026485953 Magnitude (Debye) : 4.34032 C -2.778245 -1.903680 -1.589675 H -2.661644 -2.368558 -0.642049 H -1.794118 -1.727337 -2.006505 H -3.244435 -2.625428 -2.232362 C -3.548019 -0.669980 -1.496402 O -3.051411 0.387702 -1.103117 N -4.827695 -0.882522 -1.656490 H -5.114784 -1.786457 -1.958845 C -5.832431 0.104682 -1.514298 H -5.401298 1.068510 -1.229679 H -6.446134 0.193294 -2.416867 H -6.410270 -0.237735 -0.638336 NMA-30water-NPT-pos-1_05782 FINAL SINGLE POINT ENERGY -248.232392673282 Magnitude (Debye) : 4.32707 C -2.772575 -1.911848 -1.583988 H -2.641480 -2.402764 -0.647934 H -1.801855 -1.701952 -2.006761 H -3.259303 -2.629810 -2.231089 C -3.546201 -0.666905 -1.493908 O -3.049942 0.389790 -1.103203 N -4.829466 -0.882185 -1.652213 H -5.124443 -1.789425 -1.958625 C -5.841874 0.102459 -1.514833 H -5.393603 1.069846 -1.235082 H -6.454332 0.177707 -2.421549 H -6.423675 -0.237616 -0.654069 NMA-30water-NPT-pos-1_05783 FINAL SINGLE POINT ENERGY -248.233210033758 Magnitude (Debye) : 4.32767 C -2.766358 -1.920561 -1.579321 H -2.620580 -2.437737 -0.645038 H -1.805375 -1.676898 -2.007386 H -3.275224 -2.634953 -2.231433 C -3.544870 -0.664688 -1.490700 O -3.048305 0.392599 -1.102987 N -4.831211 -0.881937 -1.648423 H -5.136086 -1.795192 -1.960492 C -5.851868 0.100852 -1.514895 H -5.387890 1.068030 -1.245251 H -6.460524 0.162812 -2.423240 H -6.442372 -0.235135 -0.671650 NMA-30water-NPT-pos-1_05784 FINAL SINGLE POINT ENERGY -248.233212449713 Magnitude (Debye) : 4.34050 C -2.759872 -1.929814 -1.575553 H -2.599669 -2.470698 -0.637124 H -1.804796 -1.653744 -2.008691 H -3.289628 -2.638707 -2.231743 C -3.544064 -0.663581 -1.486669 O -3.046525 0.396056 -1.102495 N -4.833026 -0.882008 -1.645171 H -5.147781 -1.800237 -1.963058 C -5.862095 0.099941 -1.514714 H -5.385641 1.062378 -1.259983 H -6.464642 0.149294 -2.422630 H -6.467017 -0.231064 -0.688140 NMA-30water-NPT-pos-1_05785 FINAL SINGLE POINT ENERGY -248.232697635212 Magnitude (Debye) : 4.36258 C -2.753247 -1.939575 -1.572480 H -2.579644 -2.498482 -0.628837 H -1.801366 -1.634244 -2.010421 H -3.300259 -2.639557 -2.230687 C -3.543759 -0.663734 -1.481702 O -3.044636 0.400033 -1.101763 N -4.835000 -0.882575 -1.642468 H -5.157737 -1.801622 -1.965101 C -5.872264 0.099663 -1.514444 H -5.387503 1.053686 -1.278416 H -6.467113 0.137697 -2.421195 H -6.497431 -0.225970 -0.701395 NMA-30water-NPT-pos-1_05786 FINAL SINGLE POINT ENERGY -248.232167642487 Magnitude (Debye) : 4.39018 C -2.746507 -1.949694 -1.569910 H -2.561312 -2.518527 -0.623964 H -1.796891 -1.620125 -2.012009 H -3.305634 -2.637034 -2.227688 C -3.543884 -0.665196 -1.475699 O -3.042683 0.404346 -1.100831 N -4.837180 -0.883686 -1.640271 H -5.164762 -1.798120 -1.965949 C -5.882186 0.099802 -1.514133 H -5.393254 1.044110 -1.299160 H -6.468656 0.128360 -2.420802 H -6.532162 -0.219952 -0.710775 NMA-30water-NPT-pos-1_05787 FINAL SINGLE POINT ENERGY -248.231859379257 Magnitude (Debye) : 4.41944 C -2.739621 -1.959883 -1.567690 H -2.545218 -2.529454 -0.624560 H -1.793041 -1.612788 -2.012903 H -3.305293 -2.631825 -2.223107 C -3.544331 -0.667915 -1.468577 O -3.040732 0.408768 -1.099747 N -4.839562 -0.885242 -1.638470 H -5.168497 -1.790604 -1.965636 C -5.891811 0.100041 -1.513747 H -5.401976 1.036684 -1.320543 H -6.469980 0.121384 -2.423143 H -6.568530 -0.212643 -0.717140 NMA-30water-NPT-pos-1_05788 FINAL SINGLE POINT ENERGY -248.231723812110 Magnitude (Debye) : 4.44709 C -2.732568 -1.969735 -1.565720 H -2.531559 -2.531289 -0.630652 H -1.790793 -1.613022 -2.012848 H -3.299841 -2.625639 -2.218193 C -3.544976 -0.671752 -1.460284 O -3.038877 0.413039 -1.098557 N -4.842098 -0.887012 -1.636912 H -5.169410 -1.781809 -1.964852 C -5.901209 0.100049 -1.513245 H -5.412493 1.034408 -1.340945 H -6.471460 0.116648 -2.429159 H -6.603234 -0.203485 -0.722170 NMA-30water-NPT-pos-1_05789 FINAL SINGLE POINT ENERGY -248.231647265074 Magnitude (Debye) : 4.47111 C -2.725379 -1.978781 -1.563971 H -2.520151 -2.525473 -0.640249 H -1.790138 -1.620827 -2.012034 H -3.290745 -2.620825 -2.214771 C -3.545689 -0.676501 -1.450808 O -3.037235 0.416884 -1.097303 N -4.844716 -0.888702 -1.635420 H -5.168526 -1.775450 -1.964666 C -5.910482 0.099609 -1.512653 H -5.423979 1.039063 -1.359123 H -6.472967 0.113877 -2.438699 H -6.633179 -0.192071 -0.727510 NMA-30water-NPT-pos-1_05790 FINAL SINGLE POINT ENERGY -248.231582966443 Magnitude (Debye) : 4.49023 C -2.718183 -1.986555 -1.562505 H -2.510451 -2.514667 -0.649628 H -1.790034 -1.635373 -2.011117 H -3.279817 -2.619735 -2.214631 C -3.546351 -0.681910 -1.440184 O -3.035942 0.420034 -1.096017 N -4.847358 -0.890056 -1.633837 H -5.166876 -1.774692 -1.965995 C -5.919684 0.098704 -1.512094 H -5.436406 1.050324 -1.374361 H -6.473930 0.112704 -2.450596 H -6.656172 -0.178390 -0.734131 NMA-30water-NPT-pos-1_05791 FINAL SINGLE POINT ENERGY -248.231577567898 Magnitude (Debye) : 4.50255 C -2.711221 -1.992689 -1.561479 H -2.501715 -2.502172 -0.654203 H -1.788645 -1.655146 -2.011094 H -3.268515 -2.623934 -2.218719 C -3.546859 -0.687716 -1.428494 O -3.035126 0.422241 -1.094715 N -4.850011 -0.890973 -1.632065 H -5.164899 -1.780540 -1.969009 C -5.928754 0.097517 -1.511780 H -5.450488 1.065810 -1.386406 H -6.473604 0.112719 -2.463101 H -6.671318 -0.162917 -0.742020 NMA-30water-NPT-pos-1_05792 FINAL SINGLE POINT ENERGY -248.231713127028 Magnitude (Debye) : 4.50480 C -2.704808 -1.997015 -1.561073 H -2.493344 -2.490891 -0.650226 H -1.783905 -1.678276 -2.013002 H -3.257388 -2.633640 -2.226512 C -3.547130 -0.693669 -1.415870 O -3.034894 0.423299 -1.093394 N -4.852695 -0.891545 -1.630081 H -5.162227 -1.791258 -1.972893 C -5.937509 0.096349 -1.511978 H -5.467159 1.082045 -1.395277 H -6.471394 0.113493 -2.474448 H -6.679135 -0.146590 -0.750139 NMA-30water-NPT-pos-1_05793 FINAL SINGLE POINT ENERGY -248.232029357243 Magnitude (Debye) : 4.49338 C -2.699219 -1.999608 -1.561362 H -2.485298 -2.482207 -0.636755 H -1.774373 -1.702971 -2.017465 H -3.246050 -2.647709 -2.236023 C -3.547115 -0.699554 -1.402490 O -3.035315 0.423052 -1.092028 N -4.855433 -0.891984 -1.627909 H -5.158049 -1.803312 -1.976192 C -5.945669 0.095515 -1.512961 H -5.486972 1.095688 -1.401098 H -6.467094 0.114580 -2.483350 H -6.681363 -0.130694 -0.756627 NMA-30water-NPT-pos-1_05794 FINAL SINGLE POINT ENERGY -248.232285072123 Magnitude (Debye) : 4.46616 C -2.694571 -2.000742 -1.562239 H -2.478216 -2.475639 -0.616404 H -1.760033 -1.727874 -2.024276 H -3.233648 -2.664153 -2.244457 C -3.546796 -0.705212 -1.388573 O -3.036405 0.421407 -1.090568 N -4.858191 -0.892511 -1.625574 H -5.151692 -1.813048 -1.977436 C -5.952906 0.095248 -1.514949 H -5.509725 1.104467 -1.404015 H -6.461018 0.115530 -2.489294 H -6.680425 -0.116642 -0.759317 NMA-30water-NPT-pos-1_05795 FINAL SINGLE POINT ENERGY -248.232306718227 Magnitude (Debye) : 4.42354 C -2.690773 -2.000770 -1.563457 H -2.473104 -2.469552 -0.594125 H -1.742543 -1.752117 -2.032308 H -3.219477 -2.680841 -2.249091 C -3.546197 -0.710544 -1.374371 O -3.038138 0.418333 -1.088941 N -4.860860 -0.893260 -1.623065 H -5.143041 -1.818047 -1.975664 C -5.958929 0.095643 -1.518028 H -5.534368 1.107656 -1.404157 H -6.453996 0.115900 -2.492639 H -6.678541 -0.105691 -0.756564 NMA-30water-NPT-pos-1_05796 FINAL SINGLE POINT ENERGY -248.232102670765 Magnitude (Debye) : 4.36845 C -2.687588 -2.000010 -1.564732 H -2.470857 -2.462229 -0.575119 H -1.724707 -1.775103 -2.039834 H -3.203401 -2.696073 -2.247981 C -3.545385 -0.715513 -1.360160 O -3.040449 0.413863 -1.087061 N -4.863272 -0.894237 -1.620328 H -5.132684 -1.817810 -1.970681 C -5.963574 0.096626 -1.522099 H -5.559129 1.106180 -1.401627 H -6.447263 0.115288 -2.494490 H -6.676848 -0.098692 -0.748122 NMA-30water-NPT-pos-1_05797 FINAL SINGLE POINT ENERGY -248.231701732649 Magnitude (Debye) : 4.30586 C -2.684726 -1.998688 -1.565810 H -2.471944 -2.452575 -0.563244 H -1.709505 -1.796223 -2.045087 H -3.186028 -2.708938 -2.240333 C -3.544470 -0.720131 -1.346232 O -3.043259 0.408087 -1.084831 N -4.865227 -0.895314 -1.617271 H -5.121838 -1.813856 -1.963089 C -5.966842 0.097970 -1.526876 H -5.581804 1.102337 -1.396506 H -6.442228 0.113360 -2.496348 H -6.675057 -0.095983 -0.735519 NMA-30water-NPT-pos-1_05798 FINAL SINGLE POINT ENERGY -248.231170428295 Magnitude (Debye) : 4.24215 C -2.681940 -1.996928 -1.566490 H -2.476285 -2.440390 -0.560257 H -1.699211 -1.814698 -2.046752 H -3.168674 -2.719457 -2.226591 C -3.543593 -0.724453 -1.332885 O -3.046474 0.401148 -1.082161 N -4.866538 -0.896273 -1.613781 H -5.112104 -1.809251 -1.954080 C -5.968880 0.099360 -1.531965 H -5.600201 1.099091 -1.388908 H -6.440128 0.109898 -2.499556 H -6.671893 -0.097471 -0.721609 NMA-30water-NPT-pos-1_05799 FINAL SINGLE POINT ENERGY -248.230696470148 Magnitude (Debye) : 4.18404 C -2.679089 -1.994755 -1.566635 H -2.483260 -2.426377 -0.565560 H -1.694840 -1.829564 -2.044269 H -3.153171 -2.728511 -2.208256 C -3.542915 -0.728563 -1.320404 O -3.049999 0.393233 -1.078967 N -4.867069 -0.896885 -1.609767 H -5.105058 -1.807443 -1.944979 C -5.969892 0.100493 -1.536990 H -5.612658 1.098943 -1.379097 H -6.441659 0.104850 -2.504695 H -6.665948 -0.102793 -0.709607 NMA-30water-NPT-pos-1_05800 FINAL SINGLE POINT ENERGY -248.230311203175 Magnitude (Debye) : 4.13685 C -2.676174 -1.992119 -1.566197 H -2.491764 -2.412039 -0.576258 H -1.695945 -1.839767 -2.037947 H -3.141513 -2.737485 -2.187475 C -3.542604 -0.732565 -1.309054 O -3.053733 0.384564 -1.075180 N -4.866767 -0.897029 -1.605201 H -5.101770 -1.810599 -1.936610 C -5.970064 0.101192 -1.541680 H -5.618472 1.102789 -1.367654 H -6.446744 0.098363 -2.511242 H -6.656391 -0.111467 -0.702149 NMA-30water-NPT-pos-1_05801 FINAL SINGLE POINT ENERGY -248.229777023034 Magnitude (Debye) : 4.10338 C -2.673352 -1.988948 -1.565228 H -2.500363 -2.399429 -0.587613 H -1.700713 -1.844290 -2.028905 H -3.135350 -2.747641 -2.166398 C -3.542815 -0.736582 -1.299064 O -3.057565 0.375396 -1.070746 N -4.865677 -0.896778 -1.600147 H -5.102477 -1.818364 -1.928849 C -5.969502 0.101445 -1.545900 H -5.618008 1.109470 -1.355563 H -6.454550 0.090795 -2.517714 H -6.643321 -0.122991 -0.700692 NMA-30water-NPT-pos-1_05802 FINAL SINGLE POINT ENERGY -248.229068968211 Magnitude (Debye) : 4.08430 C -2.670913 -1.985226 -1.563853 H -2.507561 -2.390647 -0.594271 H -1.706397 -1.842318 -2.018836 H -3.135480 -2.759382 -2.146541 C -3.543680 -0.740750 -1.290622 O -3.061372 0.366002 -1.065616 N -4.863915 -0.896383 -1.594747 H -5.106638 -1.828045 -1.920733 C -5.968207 0.101377 -1.549624 H -5.612432 1.116324 -1.344107 H -6.463745 0.082665 -2.522226 H -6.627805 -0.136916 -0.705274 NMA-30water-NPT-pos-1_05803 FINAL SINGLE POINT ENERGY -248.228588902429 Magnitude (Debye) : 4.07958 C -2.669200 -1.981072 -1.562164 H -2.512178 -2.387033 -0.592321 H -1.710156 -1.833406 -2.009557 H -3.141554 -2.771830 -2.128448 C -3.545289 -0.745203 -1.283858 O -3.065016 0.356661 -1.059751 N -4.861629 -0.896165 -1.589177 H -5.113290 -1.836070 -1.911016 C -5.966080 0.101164 -1.552901 H -5.603253 1.120340 -1.334599 H -6.472850 0.074568 -2.523180 H -6.611705 -0.152891 -0.714570 NMA-30water-NPT-pos-1_05804 FINAL SINGLE POINT ENERGY -248.228744983704 Magnitude (Debye) : 4.08966 C -2.668486 -1.976765 -1.560098 H -2.513646 -2.388453 -0.581205 H -1.710186 -1.817638 -2.002403 H -3.152174 -2.783028 -2.111851 C -3.547674 -0.750057 -1.278840 O -3.068354 0.347635 -1.053117 N -4.858967 -0.896400 -1.583599 H -5.121450 -1.839593 -1.898745 C -5.962943 0.100950 -1.555801 H -5.591906 1.119218 -1.328079 H -6.480577 0.067082 -2.519804 H -6.597305 -0.170648 -0.726265 NMA-30water-NPT-pos-1_05805 FINAL SINGLE POINT ENERGY -248.229325024696 Magnitude (Debye) : 4.11531 C -2.668865 -1.972687 -1.557425 H -2.512011 -2.393266 -0.563937 H -1.706649 -1.795737 -1.997767 H -3.165343 -2.790647 -2.096169 C -3.550808 -0.755377 -1.275568 O -3.071256 0.339147 -1.045694 N -4.856064 -0.897251 -1.578140 H -5.130425 -1.837510 -1.883589 C -5.958610 0.100792 -1.558359 H -5.579483 1.112026 -1.325090 H -6.486071 0.060687 -2.512423 H -6.586745 -0.189889 -0.737778 NMA-30water-NPT-pos-1_05806 FINAL SINGLE POINT ENERGY -248.229796462786 Magnitude (Debye) : 4.15672 C -2.670233 -1.969206 -1.553853 H -2.507710 -2.399038 -0.545446 H -1.701742 -1.769046 -1.995064 H -3.179017 -2.792807 -2.081011 C -3.554594 -0.761151 -1.273977 O -3.073630 0.331353 -1.037483 N -4.853053 -0.898741 -1.572884 H -5.139976 -1.830815 -1.865922 C -5.952967 0.100617 -1.560524 H -5.566591 1.099461 -1.325562 H -6.489021 0.055720 -2.502437 H -6.581350 -0.210052 -0.747186 NMA-30water-NPT-pos-1_05807 FINAL SINGLE POINT ENERGY -248.229815430325 Magnitude (Debye) : 4.21263 C -2.672353 -1.966580 -1.549142 H -2.501302 -2.403437 -0.530504 H -1.698819 -1.739350 -1.993161 H -3.191559 -2.788656 -2.066494 C -3.558872 -0.767267 -1.273936 O -3.075432 0.324333 -1.028512 N -4.850074 -0.900770 -1.567882 H -5.150353 -1.822355 -1.846686 C -5.946033 0.100210 -1.562132 H -5.553300 1.083779 -1.328809 H -6.489615 0.052356 -2.492013 H -6.581152 -0.230090 -0.753916 NMA-30water-NPT-pos-1_05808 FINAL SINGLE POINT ENERGY -248.229486113360 Magnitude (Debye) : 4.27960 C -2.674947 -1.964906 -1.543155 H -2.493299 -2.404816 -0.522392 H -1.701134 -1.708593 -1.990943 H -3.202015 -2.778638 -2.053342 C -3.563420 -0.773517 -1.275253 O -3.076677 0.318086 -1.018837 N -4.847297 -0.903182 -1.563176 H -5.162116 -1.815936 -1.827054 C -5.937990 0.099245 -1.562951 H -5.539235 1.068351 -1.333671 H -6.488306 0.050636 -2.483515 H -6.584919 -0.248447 -0.758754 NMA-30water-NPT-pos-1_05809 FINAL SINGLE POINT ENERGY -248.229240386778 Magnitude (Debye) : 4.35169 C -2.677775 -1.964126 -1.535874 H -2.484053 -2.402465 -0.522333 H -1.710845 -1.678567 -1.987742 H -3.210200 -2.764430 -2.042809 C -3.567971 -0.779613 -1.277679 O -3.077432 0.312541 -1.008541 N -4.844933 -0.905856 -1.558826 H -5.175699 -1.814800 -1.807952 C -5.929133 0.097376 -1.562771 H -5.523855 1.056711 -1.338810 H -6.485431 0.050531 -2.478793 H -6.590671 -0.263322 -0.763218 NMA-30water-NPT-pos-1_05810 FINAL SINGLE POINT ENERGY -248.229465100321 Magnitude (Debye) : 4.42062 C -2.680690 -1.964059 -1.527397 H -2.473678 -2.396689 -0.529358 H -1.728474 -1.650658 -1.983547 H -3.216569 -2.748566 -2.036428 C -3.572236 -0.785228 -1.280924 O -3.077796 0.307580 -0.997723 N -4.843243 -0.908815 -1.554924 H -5.190855 -1.820079 -1.789661 C -5.919797 0.094372 -1.561480 H -5.506923 1.051231 -1.343117 H -6.480863 0.052008 -2.478606 H -6.596377 -0.273074 -0.768742 NMA-30water-NPT-pos-1_05811 FINAL SINGLE POINT ENERGY -248.229833566343 Magnitude (Debye) : 4.47702 C -2.683667 -1.964463 -1.517955 H -2.461980 -2.388777 -0.540406 H -1.752778 -1.625670 -1.979066 H -3.221852 -2.733748 -2.035587 C -3.575939 -0.790040 -1.284672 O -3.077878 0.303065 -0.986491 N -4.842515 -0.912248 -1.551587 H -5.206415 -1.830320 -1.771806 C -5.910268 0.090227 -1.559100 H -5.488936 1.052037 -1.346029 H -6.473896 0.055055 -2.482463 H -6.600511 -0.276574 -0.776095 NMA-30water-NPT-pos-1_05812 FINAL SINGLE POINT ENERGY -248.229896540408 Magnitude (Debye) : 4.51264 C -2.686829 -1.965106 -1.507914 H -2.448453 -2.380808 -0.550844 H -1.780971 -1.603755 -1.975625 H -3.226519 -2.722008 -2.040966 C -3.578854 -0.793772 -1.288599 O -3.077782 0.298859 -0.974950 N -4.842997 -0.916429 -1.548918 H -5.220609 -1.842460 -1.753724 C -5.900721 0.085189 -1.555779 H -5.471132 1.056943 -1.347554 H -6.463452 0.059661 -2.488932 H -6.602385 -0.273415 -0.785109 NMA-30water-NPT-pos-1_05813 FINAL SINGLE POINT ENERGY -248.229870360854 Magnitude (Debye) : 4.52226 C -2.690414 -1.965851 -1.497723 H -2.432472 -2.375107 -0.555757 H -1.809354 -1.584531 -1.974892 H -3.230349 -2.714105 -2.052076 C -3.580844 -0.796224 -1.292390 O -3.077586 0.294850 -0.963197 N -4.844817 -0.921608 -1.546967 H -5.231708 -1.853420 -1.734902 C -5.891212 0.079676 -1.551755 H -5.455052 1.062470 -1.348020 H -6.448480 0.065751 -2.496228 H -6.602244 -0.263949 -0.794697 NMA-30water-NPT-pos-1_05814 FINAL SINGLE POINT ENERGY -248.230368423644 Magnitude (Debye) : 4.50456 C -2.694664 -1.966701 -1.487798 H -2.413745 -2.373332 -0.552020 H -1.834360 -1.567455 -1.978338 H -3.232405 -2.709513 -2.067184 C -3.581885 -0.797297 -1.295765 O -3.077345 0.290956 -0.951318 N -4.847930 -0.927919 -1.545710 H -5.238601 -1.861356 -1.715227 C -5.881709 0.074158 -1.547321 H -5.441948 1.065217 -1.347763 H -6.428361 0.073155 -2.502779 H -6.601164 -0.249173 -0.803098 NMA-30water-NPT-pos-1_05815 FINAL SINGLE POINT ENERGY -248.231504466509 Magnitude (Debye) : 4.46203 C -2.699670 -1.967779 -1.478396 H -2.392868 -2.375675 -0.540040 H -1.853734 -1.552380 -1.986555 H -3.231440 -2.706981 -2.083713 C -3.582074 -0.796992 -1.298483 O -3.077100 0.287138 -0.939383 N -4.852122 -0.935346 -1.545056 H -5.241103 -1.866258 -1.695012 C -5.872160 0.069055 -1.542771 H -5.432356 1.062900 -1.346914 H -6.403183 0.081600 -2.507616 H -6.600674 -0.230468 -0.808372 NMA-30water-NPT-pos-1_05816 FINAL SINGLE POINT ENERGY -248.232598213151 Magnitude (Debye) : 4.40040 C -2.705276 -1.969254 -1.469614 H -2.371469 -2.380841 -0.523627 H -1.867199 -1.539934 -1.998810 H -3.226462 -2.705253 -2.098913 C -3.581613 -0.795415 -1.300361 O -3.076885 0.283389 -0.927452 N -4.857042 -0.943730 -1.544867 H -5.239978 -1.869954 -1.674880 C -5.862569 0.064649 -1.538338 H -5.425904 1.054898 -1.345311 H -6.373825 0.090751 -2.510546 H -6.602122 -0.209249 -0.809098 NMA-30water-NPT-pos-1_05817 FINAL SINGLE POINT ENERGY -248.232903059590 Magnitude (Debye) : 4.32767 C -2.711115 -1.971243 -1.461483 H -2.351760 -2.386828 -0.508072 H -1.876152 -1.531422 -2.013171 H -3.217150 -2.703593 -2.110475 C -3.580773 -0.792759 -1.301268 O -3.076738 0.279738 -0.915575 N -4.862262 -0.952805 -1.544982 H -5.236673 -1.875508 -1.655562 C -5.853062 0.061048 -1.534147 H -5.421306 1.042379 -1.342495 H -6.341877 0.100267 -2.512118 H -6.605987 -0.186680 -0.805034 NMA-30water-NPT-pos-1_05818 FINAL SINGLE POINT ENERGY -248.232357952712 Magnitude (Debye) : 4.25242 C -2.716740 -1.973754 -1.454049 H -2.335845 -2.391794 -0.498031 H -1.882702 -1.528315 -2.027144 H -3.204024 -2.702031 -2.116941 C -3.579853 -0.789288 -1.301127 O -3.076697 0.276235 -0.903789 N -4.867357 -0.962290 -1.545246 H -5.232748 -1.885935 -1.637650 C -5.843905 0.058187 -1.530197 H -5.416543 1.028020 -1.337768 H -6.309398 0.109868 -2.513392 H -6.611556 -0.163606 -0.797338 NMA-30water-NPT-pos-1_05819 FINAL SINGLE POINT ENERGY -248.231519762993 Magnitude (Debye) : 4.18162 C -2.721736 -1.976691 -1.447393 H -2.325176 -2.394578 -0.496252 H -1.888688 -1.531675 -2.038391 H -3.188420 -2.701385 -2.117877 C -3.579133 -0.785322 -1.299908 O -3.076798 0.272945 -0.892124 N -4.871976 -0.972000 -1.545528 H -5.229175 -1.902571 -1.621424 C -5.835452 0.055894 -1.526410 H -5.409269 1.015214 -1.330371 H -6.278541 0.119380 -2.515517 H -6.617211 -0.140690 -0.788186 NMA-30water-NPT-pos-1_05820 FINAL SINGLE POINT ENERGY -248.230841177087 Magnitude (Debye) : 4.11921 C -2.725807 -1.979864 -1.441632 H -2.320251 -2.394902 -0.503068 H -1.895096 -1.541800 -2.045265 H -3.172284 -2.703078 -2.113816 C -3.578854 -0.781221 -1.297617 O -3.077070 0.269944 -0.880602 N -4.875881 -0.981904 -1.545725 H -5.225959 -1.924123 -1.606859 C -5.828042 0.054007 -1.522697 H -5.397462 1.006747 -1.319758 H -6.251153 0.128757 -2.519218 H -6.621109 -0.118602 -0.780014 NMA-30water-NPT-pos-1_05821 FINAL SINGLE POINT ENERGY -248.230405472287 Magnitude (Debye) : 4.06649 C -2.728818 -1.983035 -1.436911 H -2.320480 -2.393402 -0.516317 H -1.901836 -1.558125 -2.047091 H -3.157853 -2.708772 -2.105956 C -3.579193 -0.777363 -1.294296 O -3.077528 0.267309 -0.869235 N -4.878935 -0.992088 -1.545749 H -5.222369 -1.947215 -1.593798 C -5.821887 0.052488 -1.519021 H -5.380126 1.003424 -1.305930 H -6.228458 0.138064 -2.524379 H -6.621862 -0.098098 -0.774793 NMA-30water-NPT-pos-1_05822 FINAL SINGLE POINT ENERGY -248.229941004137 Magnitude (Debye) : 4.02367 C -2.730818 -1.985956 -1.433426 H -2.324256 -2.391548 -0.531624 H -1.907782 -1.579299 -2.044260 H -3.147206 -2.719794 -2.095630 C -3.580258 -0.774119 -1.290012 O -3.078172 0.265107 -0.858030 N -4.881061 -1.002633 -1.545521 H -5.217521 -1.967975 -1.582120 C -5.816999 0.051464 -1.515413 H -5.357637 1.003568 -1.289594 H -6.210936 0.147422 -2.529959 H -6.618970 -0.080004 -0.773551 NMA-30water-NPT-pos-1_05823 FINAL SINGLE POINT ENERGY -248.229465024571 Magnitude (Debye) : 3.99146 C -2.732021 -1.988448 -1.431401 H -2.329358 -2.391289 -0.543362 H -1.911011 -1.603426 -2.038125 H -3.141830 -2.736532 -2.083706 C -3.582080 -0.771832 -1.284855 O -3.078998 0.263387 -0.846993 N -4.882209 -1.013517 -1.544961 H -5.210898 -1.983564 -1.571825 C -5.813187 0.051161 -1.511975 H -5.331527 1.003807 -1.272041 H -6.198444 0.156949 -2.534316 H -6.612999 -0.065128 -0.776176 NMA-30water-NPT-pos-1_05824 FINAL SINGLE POINT ENERGY -248.229461313875 Magnitude (Debye) : 3.97190 C -2.732732 -1.990480 -1.430998 H -2.333846 -2.394280 -0.546586 H -1.909291 -1.628450 -2.030652 H -3.142330 -2.758064 -2.070235 C -3.584618 -0.770787 -1.278925 O -3.080007 0.262166 -0.836135 N -4.882355 -1.024563 -1.544003 H -5.202611 -1.993060 -1.563026 C -5.810113 0.051789 -1.508860 H -5.303897 1.000534 -1.254789 H -6.190453 0.166716 -2.535776 H -6.605508 -0.054183 -0.781464 NMA-30water-NPT-pos-1_05825 FINAL SINGLE POINT ENERGY -248.230180425510 Magnitude (Debye) : 3.96836 C -2.733203 -1.992217 -1.432184 H -2.337091 -2.400898 -0.539358 H -1.900876 -1.652654 -2.023769 H -3.148425 -2.782264 -2.054558 C -3.587764 -0.771184 -1.272325 O -3.081229 0.261422 -0.825484 N -4.881506 -1.035441 -1.542599 H -5.193431 -1.997678 -1.555914 C -5.807383 0.053440 -1.506232 H -5.276813 0.991147 -1.239211 H -6.186316 0.176736 -2.533196 H -6.598692 -0.047703 -0.787463 NMA-30water-NPT-pos-1_05826 FINAL SINGLE POINT ENERGY -248.231150488562 Magnitude (Debye) : 3.98453 C -2.733510 -1.993984 -1.434675 H -2.340124 -2.409823 -0.523711 H -1.885392 -1.675096 -2.018615 H -3.159164 -2.806348 -2.035780 C -3.591338 -0.773122 -1.265144 O -3.082718 0.261085 -0.815089 N -4.879708 -1.045715 -1.540729 H -5.184635 -2.000351 -1.550695 C -5.804638 0.056046 -1.504206 H -5.251853 0.974721 -1.226250 H -6.185451 0.186984 -2.526340 H -6.594683 -0.045982 -0.792107 NMA-30water-NPT-pos-1_05827 FINAL SINGLE POINT ENERGY -248.231681943679 Magnitude (Debye) : 4.02255 C -2.733543 -1.996149 -1.438040 H -2.344909 -2.418639 -0.504356 H -1.864355 -1.695739 -2.015124 H -3.173273 -2.827578 -2.013324 C -3.595095 -0.776587 -1.257452 O -3.084556 0.261035 -0.805021 N -4.877062 -1.054940 -1.538399 H -5.177613 -2.004595 -1.547549 C -5.801649 0.059363 -1.502791 H -5.229818 0.952213 -1.216249 H -6.187454 0.197420 -2.515996 H -6.594666 -0.049005 -0.794023 NMA-30water-NPT-pos-1_05828 FINAL SINGLE POINT ENERGY -248.231440341322 Magnitude (Debye) : 4.08042 C -2.733078 -1.998998 -1.441832 H -2.353263 -2.424876 -0.486414 H -1.840868 -1.715198 -2.012250 H -3.189480 -2.843870 -1.987298 C -3.598731 -0.781460 -1.249296 O -3.086835 0.261113 -0.795367 N -4.873743 -1.062792 -1.535646 H -5.173341 -2.012794 -1.546611 C -5.798380 0.062991 -1.501860 H -5.210597 0.926322 -1.208893 H -6.192111 0.208004 -2.503802 H -6.598273 -0.056404 -0.793095 NMA-30water-NPT-pos-1_05829 FINAL SINGLE POINT ENERGY -248.230461623795 Magnitude (Debye) : 4.15041 C -2.731889 -2.002681 -1.445668 H -2.366150 -2.426756 -0.473729 H -1.818658 -1.734293 -2.008632 H -3.206773 -2.854189 -1.958623 C -3.601913 -0.787545 -1.240712 O -3.089650 0.261137 -0.786224 N -4.870006 -1.069173 -1.532526 H -5.171948 -2.024809 -1.547962 C -5.794990 0.066427 -1.501185 H -5.193252 0.900976 -1.203291 H -6.199307 0.218675 -2.491802 H -6.603658 -0.067456 -0.790404 NMA-30water-NPT-pos-1_05830 FINAL SINGLE POINT ENERGY -248.229114627388 Magnitude (Debye) : 4.22036 C -2.729833 -2.007193 -1.449237 H -2.383466 -2.423503 -0.468114 H -1.801000 -1.753674 -2.003247 H -3.224553 -2.858677 -1.928958 C -3.604303 -0.794598 -1.231734 O -3.093082 0.260918 -0.777678 N -4.866165 -1.074200 -1.529114 H -5.172723 -2.037993 -1.551605 C -5.791741 0.069154 -1.500521 H -5.176500 0.880336 -1.198290 H -6.208819 0.229307 -2.481802 H -6.608233 -0.081163 -0.787612 NMA-30water-NPT-pos-1_05831 FINAL SINGLE POINT ENERGY -248.227933064801 Magnitude (Debye) : 4.27748 C -2.726895 -2.012395 -1.452298 H -2.404090 -2.415388 -0.469145 H -1.789951 -1.773622 -1.995809 H -3.242657 -2.858528 -1.900451 C -3.605595 -0.802359 -1.222415 O -3.097186 0.260285 -0.769801 N -4.862526 -1.078100 -1.525488 H -5.174541 -2.048602 -1.557445 C -5.788867 0.070771 -1.499679 H -5.159582 0.867434 -1.192998 H -6.220084 0.239643 -2.474764 H -6.609596 -0.096397 -0.786200 NMA-30water-NPT-pos-1_05832 FINAL SINGLE POINT ENERGY -248.227108808388 Magnitude (Debye) : 4.31250 C -2.723217 -2.018050 -1.454702 H -2.426092 -2.403660 -0.474265 H -1.785932 -1.793994 -1.986908 H -3.261237 -2.855590 -1.875373 C -3.605546 -0.810580 -1.212837 O -3.101980 0.259099 -0.762642 N -4.859328 -1.081073 -1.521724 H -5.176403 -2.053497 -1.565304 C -5.786456 0.071097 -1.498553 H -5.143110 0.863085 -1.187277 H -6.232079 0.249265 -2.470526 H -6.606243 -0.112073 -0.786913 NMA-30water-NPT-pos-1_05833 FINAL SINGLE POINT ENERGY -248.226429821217 Magnitude (Debye) : 4.32195 C -2.719107 -2.023898 -1.456389 H -2.447070 -2.390356 -0.479264 H -1.787642 -1.814261 -1.977975 H -3.280458 -2.851763 -1.855669 C -3.604012 -0.819048 -1.203123 O -3.107455 0.257261 -0.756225 N -4.856704 -1.083213 -1.517884 H -5.177806 -2.051271 -1.574971 C -5.784423 0.070183 -1.497130 H -5.129182 0.865831 -1.181834 H -6.243425 0.257607 -2.468012 H -6.597952 -0.127300 -0.789522 NMA-30water-NPT-pos-1_05834 FINAL SINGLE POINT ENERGY -248.225785999424 Magnitude (Debye) : 4.30808 C -2.715015 -2.029738 -1.457359 H -2.464664 -2.377845 -0.479440 H -1.792312 -1.833629 -1.971051 H -3.300126 -2.848360 -1.842572 C -3.600967 -0.827586 -1.193430 O -3.113572 0.254719 -0.750553 N -4.854674 -1.084481 -1.514012 H -5.178912 -2.042663 -1.586286 C -5.782557 0.068235 -1.495479 H -5.120615 0.872892 -1.177844 H -6.252680 0.264030 -2.465765 H -6.585831 -0.141488 -0.792831 NMA-30water-NPT-pos-1_05835 FINAL SINGLE POINT ENERGY -248.225545689589 Magnitude (Debye) : 4.27730 C -2.711449 -2.035501 -1.457581 H -2.477151 -2.368143 -0.471508 H -1.796480 -1.851258 -1.968302 H -3.319408 -2.845766 -1.836387 C -3.596507 -0.836052 -1.183942 O -3.120277 0.251460 -0.745612 N -4.853156 -1.084728 -1.510134 H -5.180498 -2.030328 -1.599202 C -5.780614 0.065514 -1.493723 H -5.119862 0.881407 -1.176392 H -6.258678 0.267915 -2.462543 H -6.572035 -0.154369 -0.794960 NMA-30water-NPT-pos-1_05836 FINAL SINGLE POINT ENERGY -248.226147726698 Magnitude (Debye) : 4.23771 C -2.708825 -2.041263 -1.456905 H -2.483831 -2.362322 -0.455357 H -1.797315 -1.866541 -1.971249 H -3.336878 -2.843550 -1.836554 C -3.590830 -0.844333 -1.174852 O -3.127490 0.247508 -0.741372 N -4.851986 -1.083764 -1.506258 H -5.183672 -2.017929 -1.613797 C -5.778397 0.062243 -1.491993 H -5.128210 0.889339 -1.178062 H -6.260791 0.268760 -2.457735 H -6.559128 -0.165912 -0.793880 NMA-30water-NPT-pos-1_05837 FINAL SINGLE POINT ENERGY -248.227516495955 Magnitude (Debye) : 4.19627 C -2.707326 -2.047177 -1.455088 H -2.484956 -2.360473 -0.434265 H -1.793991 -1.879326 -1.980017 H -3.350873 -2.840921 -1.841921 C -3.584208 -0.852336 -1.166343 O -3.135114 0.242916 -0.737783 N -4.850973 -1.081476 -1.502382 H -5.189331 -2.008555 -1.630163 C -5.775838 0.058557 -1.490366 H -5.145442 0.895945 -1.182742 H -6.259067 0.266222 -2.451552 H -6.549199 -0.176121 -0.788175 NMA-30water-NPT-pos-1_05838 FINAL SINGLE POINT ENERGY -248.228979959040 Magnitude (Debye) : 4.15666 C -2.706856 -2.053396 -1.451913 H -2.481333 -2.362162 -0.413364 H -1.788134 -1.889914 -1.993111 H -3.359966 -2.837241 -1.851092 C -3.576969 -0.859994 -1.158582 O -3.143032 0.237767 -0.734781 N -4.849953 -1.077939 -1.498517 H -5.197568 -2.003118 -1.648166 C -5.773043 0.054470 -1.488810 H -5.169875 0.901879 -1.189641 H -6.254231 0.260129 -2.444996 H -6.543113 -0.184826 -0.777699 NMA-30water-NPT-pos-1_05839 FINAL SINGLE POINT ENERGY -248.229916133899 Magnitude (Debye) : 4.11897 C -2.707115 -2.060004 -1.447284 H -2.473926 -2.366929 -0.397627 H -1.782958 -1.898822 -2.007937 H -3.363347 -2.832360 -1.862719 C -3.569468 -0.867274 -1.151716 O -3.151112 0.232180 -0.732281 N -4.848818 -1.073441 -1.494693 H -5.207458 -1.999897 -1.667240 C -5.770287 0.049892 -1.487184 H -5.198765 0.908945 -1.197476 H -6.247538 0.250438 -2.439604 H -6.540324 -0.191613 -0.763753 NMA-30water-NPT-pos-1_05840 FINAL SINGLE POINT ENERGY -248.230462778892 Magnitude (Debye) : 4.08193 C -2.707719 -2.067008 -1.441248 H -2.463581 -2.374553 -0.390497 H -1.781800 -1.906490 -2.021683 H -3.361019 -2.826739 -1.875690 C -3.562073 -0.874179 -1.145872 O -3.159205 0.226303 -0.730180 N -4.847498 -1.068396 -1.490959 H -5.217401 -1.995644 -1.686403 C -5.767926 0.044707 -1.485285 H -5.229057 0.919352 -1.204868 H -6.240468 0.237169 -2.436984 H -6.539352 -0.195976 -0.748625 NMA-30water-NPT-pos-1_05841 FINAL SINGLE POINT ENERGY -248.231127018986 Magnitude (Debye) : 4.04613 C -2.708317 -2.074341 -1.433969 H -2.450890 -2.385144 -0.393263 H -1.786941 -1.913088 -2.032081 H -3.353774 -2.821376 -1.889211 C -3.555138 -0.880754 -1.141154 O -3.167152 0.220315 -0.728363 N -4.845926 -1.063214 -1.487361 H -5.225777 -1.987318 -1.704530 C -5.766287 0.038887 -1.482917 H -5.258319 0.934512 -1.210856 H -6.234326 0.220344 -2.438209 H -6.538562 -0.197555 -0.734808 NMA-30water-NPT-pos-1_05842 FINAL SINGLE POINT ENERGY -248.232147594958 Magnitude (Debye) : 4.01487 C -2.708672 -2.081887 -1.425713 H -2.436104 -2.399145 -0.404921 H -1.799024 -1.918438 -2.037860 H -3.343013 -2.817572 -1.902771 C -3.548996 -0.887080 -1.137643 O -3.174792 0.214414 -0.726710 N -4.844012 -1.058204 -1.483922 H -5.231500 -1.973419 -1.720728 C -5.765591 0.032596 -1.479968 H -5.285402 0.953955 -1.215279 H -6.229902 0.199970 -2.443312 H -6.536820 -0.196341 -0.724284 NMA-30water-NPT-pos-1_05843 FINAL SINGLE POINT ENERGY -248.232913031501 Magnitude (Debye) : 3.99340 C -2.708708 -2.089517 -1.416826 H -2.419095 -2.417327 -0.422363 H -1.816930 -1.922024 -2.038940 H -3.330397 -2.816587 -1.916000 C -3.543941 -0.893249 -1.135377 O -3.181974 0.208797 -0.725107 N -4.841644 -1.053532 -1.480637 H -5.234305 -1.954561 -1.734631 C -5.765942 0.026202 -1.476451 H -5.310381 0.975169 -1.218773 H -6.227353 0.176101 -2.451143 H -6.533855 -0.192754 -0.718077 NMA-30water-NPT-pos-1_05844 FINAL SINGLE POINT ENERGY -248.232794359724 Magnitude (Debye) : 3.98699 C -2.708531 -2.097122 -1.407702 H -2.399428 -2.440664 -0.441067 H -1.837974 -1.923042 -2.036433 H -3.317458 -2.819261 -1.928450 C -3.540216 -0.899341 -1.134343 O -3.188559 0.203638 -0.723460 N -4.838705 -1.049227 -1.477471 H -5.234772 -1.933382 -1.746538 C -5.767353 0.020183 -1.472519 H -5.333917 0.994546 -1.222390 H -6.226336 0.148942 -2.459692 H -6.530344 -0.187629 -0.716078 NMA-30water-NPT-pos-1_05845 FINAL SINGLE POINT ENERGY -248.231858713634 Magnitude (Debye) : 4.00000 C -2.708381 -2.104656 -1.398701 H -2.376654 -2.469968 -0.456509 H -1.858454 -1.920528 -2.032362 H -3.305285 -2.825764 -1.939425 C -3.537985 -0.905394 -1.134458 O -3.194430 0.199065 -0.721701 N -4.835102 -1.045230 -1.474372 H -5.234068 -1.913792 -1.757303 C -5.769772 0.014987 -1.468434 H -5.356572 1.008730 -1.227149 H -6.226311 0.118954 -2.466718 H -6.527746 -0.182113 -0.717136 NMA-30water-NPT-pos-1_05846 FINAL SINGLE POINT ENERGY -248.230862761709 Magnitude (Debye) : 4.03500 C -2.708511 -2.112172 -1.390042 H -2.350867 -2.505251 -0.466056 H -1.874663 -1.913594 -2.028988 H -3.294417 -2.835572 -1.947956 C -3.537318 -0.911384 -1.135558 O -3.199485 0.195147 -0.719799 N -4.830815 -1.041482 -1.471296 H -5.233372 -1.899509 -1.767925 C -5.773108 0.010925 -1.464508 H -5.378416 1.015649 -1.233718 H -6.226832 0.086886 -2.470383 H -6.527907 -0.177495 -0.719425 NMA-30water-NPT-pos-1_05847 FINAL SINGLE POINT ENERGY -248.230187031372 Magnitude (Debye) : 4.09178 C -2.709027 -2.119823 -1.381773 H -2.323201 -2.545141 -0.470150 H -1.884191 -1.901778 -2.027808 H -3.284931 -2.847678 -1.952989 C -3.538180 -0.917223 -1.137408 O -3.203643 0.191885 -0.717755 N -4.825960 -1.038031 -1.468253 H -5.233128 -1.892373 -1.778922 C -5.777265 0.008098 -1.461024 H -5.398929 1.015049 -1.242283 H -6.227755 0.053727 -2.469698 H -6.532410 -0.174975 -0.721085 NMA-30water-NPT-pos-1_05848 FINAL SINGLE POINT ENERGY -248.229283692747 Magnitude (Debye) : 4.16643 C -2.709793 -2.127812 -1.373848 H -2.295765 -2.586907 -0.471727 H -1.886898 -1.885389 -2.028740 H -3.276655 -2.860893 -1.953667 C -3.540421 -0.922770 -1.139715 O -3.206847 0.189228 -0.715599 N -4.820813 -1.035080 -1.465320 H -5.232662 -1.891522 -1.789903 C -5.782190 0.006379 -1.458158 H -5.417092 1.008579 -1.252542 H -6.229311 0.020602 -2.464730 H -6.541856 -0.175433 -0.720944 NMA-30water-NPT-pos-1_05849 FINAL SINGLE POINT ENERGY -248.227510356250 Magnitude (Debye) : 4.25176 C -2.710469 -2.136295 -1.366247 H -2.271023 -2.627145 -0.474433 H -1.884829 -1.865625 -2.030116 H -3.269382 -2.874146 -1.949600 C -3.543784 -0.927859 -1.142154 O -3.209061 0.187084 -0.713377 N -4.815776 -1.032922 -1.462631 H -5.230514 -1.894140 -1.799707 C -5.787890 0.005427 -1.455939 H -5.431594 0.999470 -1.263799 H -6.232077 -0.011351 -2.456558 H -6.555430 -0.179255 -0.718968 NMA-30water-NPT-pos-1_05850 FINAL SINGLE POINT ENERGY -248.225033208863 Magnitude (Debye) : 4.33863 C -2.710651 -2.145307 -1.359020 H -2.251072 -2.662637 -0.481009 H -1.881161 -1.844356 -2.029512 H -3.263053 -2.886715 -1.941021 C -3.547922 -0.932331 -1.144397 O -3.210269 0.185345 -0.711140 N -4.811300 -1.031828 -1.460334 H -5.225224 -1.897090 -1.807004 C -5.794416 0.004777 -1.454255 H -5.441187 0.991661 -1.275178 H -6.236835 -0.041087 -2.447002 H -6.571060 -0.186296 -0.716129 NMA-30water-NPT-pos-1_05851 FINAL SINGLE POINT ENERGY -248.222765427996 Magnitude (Debye) : 4.41764 C -2.710008 -2.154741 -1.352271 H -2.237164 -2.690995 -0.492478 H -1.878948 -1.823710 -2.024770 H -3.257853 -2.898336 -1.928811 C -3.552434 -0.936055 -1.146132 O -3.210474 0.183900 -0.708944 N -4.807810 -1.031954 -1.458547 H -5.216018 -1.898333 -1.810911 C -5.801807 0.003971 -1.452920 H -5.445181 0.988351 -1.285922 H -6.244344 -0.067705 -2.438132 H -6.586091 -0.195978 -0.713827 NMA-30water-NPT-pos-1_05852 FINAL SINGLE POINT ENERGY -248.221361623117 Magnitude (Debye) : 4.48072 C -2.708376 -2.164352 -1.346120 H -2.229490 -2.711017 -0.507942 H -1.880274 -1.805660 -2.014694 H -3.254204 -2.909173 -1.914372 C -3.556909 -0.938949 -1.147085 O -3.209692 0.182645 -0.706843 N -4.805645 -1.033294 -1.457337 H -5.203142 -1.897645 -1.811339 C -5.810022 0.002711 -1.451753 H -5.443897 0.990522 -1.295654 H -6.255049 -0.090443 -2.431639 H -6.598095 -0.207466 -0.713207 NMA-30water-NPT-pos-1_05853 FINAL SINGLE POINT ENERGY -248.220668849053 Magnitude (Debye) : 4.52259 C -2.705796 -2.173801 -1.340702 H -2.227146 -2.722852 -0.524700 H -1.885846 -1.791704 -1.999358 H -3.252624 -2.919625 -1.899355 C -3.560975 -0.940975 -1.147027 O -3.207950 0.181489 -0.704889 N -4.805018 -1.035690 -1.456709 H -5.187857 -1.896691 -1.809052 C -5.818911 0.000913 -1.450653 H -5.438779 0.996441 -1.304410 H -6.268856 -0.108619 -2.428292 H -6.605492 -0.219866 -0.714693 NMA-30water-NPT-pos-1_05854 FINAL SINGLE POINT ENERGY -248.220171672107 Magnitude (Debye) : 4.54166 C -2.702531 -2.182708 -1.336153 H -2.228259 -2.727950 -0.538613 H -1.894892 -1.782644 -1.980140 H -3.253505 -2.930025 -1.885307 C -3.564346 -0.942135 -1.145790 O -3.205279 0.180350 -0.703140 N -4.806008 -1.038870 -1.456615 H -5.172116 -1.898458 -1.805422 C -5.828228 -0.001340 -1.449653 H -5.432006 1.002567 -1.312439 H -6.285062 -0.121603 -2.427747 H -6.607881 -0.232414 -0.717774 NMA-30water-NPT-pos-1_05855 FINAL SINGLE POINT ENERGY -248.219949724405 Magnitude (Debye) : 4.53965 C -2.699024 -2.190728 -1.332588 H -2.230456 -2.728626 -0.544939 H -1.905256 -1.778472 -1.959561 H -3.256868 -2.940343 -1.873321 C -3.566845 -0.942458 -1.143271 O -3.201714 0.179151 -0.701647 N -4.808577 -1.042548 -1.456982 H -5.157912 -1.905961 -1.801874 C -5.837672 -0.003919 -1.448913 H -5.425838 1.005149 -1.319936 H -6.302522 -0.128858 -2.428797 H -6.606058 -0.244592 -0.721063 NMA-30water-NPT-pos-1_05856 FINAL SINGLE POINT ENERGY -248.220612367922 Magnitude (Debye) : 4.51980 C -2.695807 -2.197648 -1.330021 H -2.231749 -2.727084 -0.539830 H -1.913773 -1.778440 -1.940880 H -3.262231 -2.950069 -1.863832 C -3.568428 -0.942005 -1.139440 O -3.197295 0.177826 -0.700454 N -4.812618 -1.046536 -1.457765 H -5.146528 -1.920528 -1.799165 C -5.846939 -0.006738 -1.448675 H -5.422030 1.001553 -1.326878 H -6.319963 -0.130049 -2.429908 H -6.601737 -0.256154 -0.722596 NMA-30water-NPT-pos-1_05857 FINAL SINGLE POINT ENERGY -248.222608252574 Magnitude (Debye) : 4.48476 C -2.693345 -2.203447 -1.328280 H -2.231537 -2.724232 -0.522082 H -1.917103 -1.781429 -1.927308 H -3.268671 -2.958344 -1.856637 C -3.569177 -0.940872 -1.134350 O -3.192071 0.176320 -0.699587 N -4.817983 -1.050831 -1.458963 H -5.138149 -1.940753 -1.796979 C -5.855775 -0.009808 -1.449171 H -5.421466 0.990964 -1.332980 H -6.336312 -0.125150 -2.429785 H -6.596951 -0.267026 -0.720410 NMA-30water-NPT-pos-1_05858 FINAL SINGLE POINT ENERGY -248.225476917072 Magnitude (Debye) : 4.43615 C -2.691881 -2.208246 -1.327016 H -2.230954 -2.719226 -0.493903 H -1.912991 -1.786634 -1.920935 H -3.275068 -2.964275 -1.851106 C -3.569272 -0.939197 -1.128139 O -3.186099 0.174605 -0.699049 N -4.824483 -1.055568 -1.460608 H -5.132153 -1.963041 -1.794193 C -5.864031 -0.013259 -1.450536 H -5.424009 0.974579 -1.337715 H -6.350941 -0.114524 -2.427773 H -6.593276 -0.277095 -0.713274 NMA-30water-NPT-pos-1_05859 FINAL SINGLE POINT ENERGY -248.228412711341 Magnitude (Debye) : 4.37510 C -2.691382 -2.212174 -1.325820 H -2.232210 -2.710165 -0.460023 H -1.901406 -1.794177 -1.921876 H -3.280418 -2.967280 -1.846488 C -3.568966 -0.937165 -1.121025 O -3.179441 0.172681 -0.698817 N -4.831867 -1.060911 -1.462721 H -5.127758 -1.983290 -1.789567 C -5.871696 -0.017340 -1.452740 H -5.428558 0.955367 -1.340386 H -6.363777 -0.098913 -2.424038 H -6.591238 -0.285999 -0.701290 NMA-30water-NPT-pos-1_05860 FINAL SINGLE POINT ENERGY -248.230831921172 Magnitude (Debye) : 4.30376 C -2.691590 -2.215245 -1.324361 H -2.237519 -2.695266 -0.425882 H -1.884677 -1.805125 -1.928265 H -3.284103 -2.967325 -1.842165 C -3.568541 -0.935009 -1.113293 O -3.172166 0.170585 -0.698847 N -4.839824 -1.066943 -1.465276 H -5.124524 -1.998517 -1.782336 C -5.878872 -0.022363 -1.455575 H -5.433360 0.937300 -1.340220 H -6.375274 -0.079362 -2.419499 H -6.590259 -0.293095 -0.685979 NMA-30water-NPT-pos-1_05861 FINAL SINGLE POINT ENERGY -248.232792722703 Magnitude (Debye) : 4.22618 C -2.692160 -2.217341 -1.322435 H -2.248345 -2.673646 -0.396091 H -1.866512 -1.820859 -1.937099 H -3.286019 -2.964985 -1.837785 C -3.568280 -0.932986 -1.105276 O -3.164346 0.168381 -0.699089 N -4.847995 -1.073601 -1.468191 H -5.122551 -2.007772 -1.772468 C -5.885697 -0.028588 -1.458716 H -5.436646 0.923978 -1.336541 H -6.386212 -0.057071 -2.415511 H -6.589163 -0.297629 -0.669766 NMA-30water-NPT-pos-1_05862 FINAL SINGLE POINT ENERGY -248.234578151336 Magnitude (Debye) : 4.14884 C -2.692786 -2.218265 -1.319954 H -2.265110 -2.645580 -0.373563 H -1.850645 -1.842319 -1.945316 H -3.286554 -2.961321 -1.833243 C -3.568432 -0.931351 -1.097324 O -3.156054 0.166145 -0.699491 N -4.856002 -1.080662 -1.471334 H -5.122447 -2.012356 -1.760643 C -5.892240 -0.036092 -1.461808 H -5.437406 0.917042 -1.328997 H -6.397363 -0.033240 -2.413317 H -6.586856 -0.299016 -0.655196 NMA-30water-NPT-pos-1_05863 FINAL SINGLE POINT ENERGY -248.236116038521 Magnitude (Debye) : 4.08017 C -2.693296 -2.217811 -1.316934 H -2.287167 -2.612434 -0.359112 H -1.839824 -1.869563 -1.950547 H -3.286414 -2.957604 -1.828547 C -3.569196 -0.930319 -1.089779 O -3.147368 0.163943 -0.700014 N -4.863477 -1.087781 -1.474544 H -5.125133 -2.015361 -1.748010 C -5.898448 -0.044685 -1.464561 H -5.435845 0.915358 -1.317750 H -6.409097 -0.008969 -2.413458 H -6.582848 -0.297078 -0.644221 NMA-30water-NPT-pos-1_05864 FINAL SINGLE POINT ENERGY -248.236965290162 Magnitude (Debye) : 4.02873 C -2.693697 -2.215813 -1.313486 H -2.312910 -2.576486 -0.351321 H -1.835287 -1.901671 -1.951505 H -3.286366 -2.954961 -1.823612 C -3.570700 -0.930026 -1.082950 O -3.138371 0.161810 -0.700632 N -4.870094 -1.094579 -1.477667 H -5.131487 -2.020451 -1.735739 C -5.904167 -0.053961 -1.466810 H -5.433148 0.915657 -1.303509 H -6.421141 0.014736 -2.415432 H -6.577489 -0.292148 -0.637772 NMA-30water-NPT-pos-1_05865 FINAL SINGLE POINT ENERGY -248.236746771853 Magnitude (Debye) : 4.00050 C -2.694198 -2.212194 -1.309821 H -2.340024 -2.540613 -0.346707 H -1.836593 -1.936885 -1.948119 H -3.287000 -2.954065 -1.818077 C -3.573006 -0.930512 -1.077102 O -3.129162 0.159738 -0.701332 N -4.875620 -1.100780 -1.480594 H -5.141874 -2.030043 -1.724499 C -5.909199 -0.063414 -1.468536 H -5.430789 0.914073 -1.287356 H -6.432621 0.036897 -2.417854 H -6.571952 -0.285060 -0.635621 NMA-30water-NPT-pos-1_05866 FINAL SINGLE POINT ENERGY -248.235434089968 Magnitude (Debye) : 3.99694 C -2.695168 -2.207001 -1.306186 H -2.365960 -2.507799 -0.340559 H -1.841698 -1.972886 -1.941490 H -3.288597 -2.955006 -1.811252 C -3.576109 -0.931717 -1.072448 O -3.119860 0.157670 -0.702116 N -4.879944 -1.106319 -1.483286 H -5.155779 -2.043884 -1.714160 C -5.913364 -0.072572 -1.469828 H -5.429889 0.907571 -1.270495 H -6.442376 0.056542 -2.419019 H -6.568016 -0.277023 -0.636553 NMA-30water-NPT-pos-1_05867 FINAL SINGLE POINT ENERGY -248.233585386337 Magnitude (Debye) : 4.01529 C -2.697055 -2.200416 -1.302745 H -2.388645 -2.480433 -0.328731 H -1.847402 -2.007191 -1.933574 H -3.291168 -2.957380 -1.802225 C -3.579944 -0.933492 -1.069148 O -3.110611 0.155511 -0.702996 N -4.883086 -1.111333 -1.485763 H -5.171834 -2.059170 -1.703974 C -5.916531 -0.081070 -1.470810 H -5.430852 0.894733 -1.254007 H -6.449337 0.072760 -2.417575 H -6.567613 -0.269420 -0.638862 NMA-30water-NPT-pos-1_05868 FINAL SINGLE POINT ENERGY -248.231937215105 Magnitude (Debye) : 4.05047 C -2.700234 -2.192749 -1.299441 H -2.407115 -2.459700 -0.309795 H -1.850306 -2.037619 -1.926475 H -3.294576 -2.960533 -1.790090 C -3.584389 -0.935634 -1.067307 O -3.101577 0.153146 -0.703993 N -4.885157 -1.116055 -1.488068 H -5.188242 -2.072106 -1.693073 C -5.918651 -0.088713 -1.471561 H -5.433276 0.876010 -1.238653 H -6.452845 0.084825 -2.413019 H -6.572233 -0.263555 -0.641100 NMA-30water-NPT-pos-1_05869 FINAL SINGLE POINT ENERGY -248.230769267801 Magnitude (Debye) : 4.09675 C -2.704885 -2.184382 -1.295997 H -2.421593 -2.445453 -0.285926 H -1.848197 -2.062659 -1.921452 H -3.298680 -2.963817 -1.774200 C -3.589279 -0.937910 -1.066975 O -3.092932 0.150459 -0.705130 N -4.886322 -1.120678 -1.490232 H -5.203296 -2.079660 -1.680906 C -5.919776 -0.095483 -1.472048 H -5.436038 0.853580 -1.224731 H -6.452819 0.092298 -2.405913 H -6.582367 -0.260460 -0.642765 NMA-30water-NPT-pos-1_05870 FINAL SINGLE POINT ENERGY -248.229840961616 Magnitude (Debye) : 4.14849 C -2.710922 -2.175711 -1.292056 H -2.432985 -2.436635 -0.261708 H -1.841151 -2.081539 -1.918192 H -3.303411 -2.966780 -1.754352 C -3.594410 -0.940081 -1.068145 O -3.084843 0.147346 -0.706438 N -4.886751 -1.125281 -1.492262 H -5.215777 -2.080665 -1.667420 C -5.920050 -0.101518 -1.472111 H -5.437548 0.830871 -1.212040 H -6.449753 0.095087 -2.397808 H -6.597276 -0.260785 -0.644558 NMA-30water-NPT-pos-1_05871 FINAL SINGLE POINT ENERGY -248.228894817193 Magnitude (Debye) : 4.20046 C -2.718040 -2.167103 -1.287346 H -2.442262 -2.431824 -0.241995 H -1.831518 -2.094011 -1.914947 H -3.308785 -2.969238 -1.730851 C -3.599561 -0.941922 -1.070757 O -3.077464 0.143729 -0.707952 N -4.886592 -1.129790 -1.494137 H -5.225161 -2.076184 -1.653036 C -5.919662 -0.107040 -1.471510 H -5.436200 0.811635 -1.200011 H -6.444530 0.093439 -2.390883 H -6.615219 -0.264807 -0.648012 NMA-30water-NPT-pos-1_05872 FINAL SINGLE POINT ENERGY -248.228180159235 Magnitude (Debye) : 4.24874 C -2.725826 -2.158877 -1.281738 H -2.450097 -2.429629 -0.230280 H -1.822823 -2.100091 -1.909437 H -3.314880 -2.971265 -1.704472 C -3.604499 -0.943229 -1.074700 O -3.070916 0.139560 -0.709708 N -4.885944 -1.133999 -1.495811 H -5.231669 -2.069259 -1.638492 C -5.918774 -0.112240 -1.470002 H -5.431016 0.798696 -1.188057 H -6.438062 0.087857 -2.387323 H -6.633995 -0.272499 -0.654782 NMA-30water-NPT-pos-1_05873 FINAL SINGLE POINT ENERGY -248.228127689140 Magnitude (Debye) : 4.29127 C -2.733882 -2.151308 -1.275230 H -2.456737 -2.428900 -0.227941 H -1.818409 -2.099932 -1.899828 H -3.321793 -2.973105 -1.676346 C -3.609007 -0.943826 -1.079820 O -3.065281 0.134823 -0.711743 N -4.884862 -1.137621 -1.497236 H -5.236052 -2.063982 -1.624602 C -5.917465 -0.117177 -1.467420 H -5.422198 0.792859 -1.175981 H -6.430859 0.078961 -2.388585 H -6.651527 -0.283611 -0.665971 NMA-30water-NPT-pos-1_05874 FINAL SINGLE POINT ENERGY -248.228831921536 Magnitude (Debye) : 4.32700 C -2.741918 -2.144619 -1.267922 H -2.461989 -2.428845 -0.234037 H -1.820492 -2.093813 -1.885358 H -3.329572 -2.975039 -1.647811 C -3.612890 -0.943580 -1.085934 O -3.060606 0.129537 -0.714091 N -4.883397 -1.140411 -1.498376 H -5.239075 -2.063869 -1.611990 C -5.915728 -0.121739 -1.463739 H -5.411229 0.792701 -1.164163 H -6.422747 0.067363 -2.394834 H -6.666323 -0.297756 -0.681739 NMA-30water-NPT-pos-1_05875 FINAL SINGLE POINT ENERGY -248.229770801802 Magnitude (Debye) : 4.35419 C -2.749802 -2.138993 -1.260002 H -2.465267 -2.429104 -0.245450 H -1.829673 -2.082162 -1.866576 H -3.338161 -2.977252 -1.620266 C -3.616004 -0.942418 -1.092842 O -3.056904 0.123762 -0.716774 N -4.881651 -1.142283 -1.499224 H -5.240874 -2.070129 -1.600906 C -5.913501 -0.125709 -1.459106 H -5.400403 0.795390 -1.153381 H -6.412901 0.053619 -2.404870 H -6.677748 -0.314497 -0.701213 NMA-30water-NPT-pos-1_05876 FINAL SINGLE POINT ENERGY -248.230244692324 Magnitude (Debye) : 4.36959 C -2.757582 -2.134566 -1.251708 H -2.465698 -2.429738 -0.257410 H -1.844803 -2.065549 -1.845318 H -3.347338 -2.979741 -1.595027 C -3.618255 -0.940344 -1.100342 O -3.054163 0.117602 -0.719800 N -4.879788 -1.143356 -1.499805 H -5.240713 -2.081052 -1.591260 C -5.910713 -0.128863 -1.453826 H -5.392086 0.797921 -1.144423 H -6.400208 0.038291 -2.416590 H -6.686081 -0.333404 -0.722666 NMA-30water-NPT-pos-1_05877 FINAL SINGLE POINT ENERGY -248.230121069108 Magnitude (Debye) : 4.36986 C -2.765456 -2.131449 -1.243266 H -2.462404 -2.431035 -0.264702 H -1.863179 -2.044651 -1.824449 H -3.356713 -2.982315 -1.573221 C -3.619620 -0.937456 -1.108240 O -3.052345 0.111211 -0.723160 N -4.878015 -1.143888 -1.500156 H -5.237375 -2.093022 -1.582822 C -5.907316 -0.131055 -1.448297 H -5.388099 0.798101 -1.137739 H -6.383744 0.022029 -2.427714 H -6.692309 -0.354080 -0.743915 NMA-30water-NPT-pos-1_05878 FINAL SINGLE POINT ENERGY -248.229999141302 Magnitude (Debye) : 4.35364 C -2.773675 -2.129751 -1.234786 H -2.454967 -2.433088 -0.263523 H -1.881257 -2.020229 -1.807247 H -3.365758 -2.984686 -1.555692 C -3.620142 -0.933948 -1.116359 O -3.051392 0.104789 -0.726826 N -4.876516 -1.144143 -1.500307 H -5.229863 -2.102317 -1.575426 C -5.903327 -0.132272 -1.442925 H -5.389361 0.795092 -1.133240 H -6.363161 0.005619 -2.436442 H -6.697651 -0.376104 -0.762898 NMA-30water-NPT-pos-1_05879 FINAL SINGLE POINT ENERGY -248.230349767306 Magnitude (Debye) : 4.32248 C -2.782387 -2.129595 -1.226210 H -2.443907 -2.435359 -0.253141 H -1.895976 -1.993181 -1.796410 H -3.373894 -2.986615 -1.542963 C -3.619930 -0.930099 -1.124540 O -3.051223 0.098586 -0.730758 N -4.875397 -1.144299 -1.500272 H -5.217925 -2.106558 -1.569052 C -5.898861 -0.132651 -1.438049 H -5.395765 0.789570 -1.130245 H -6.338873 -0.010031 -2.441864 H -6.702926 -0.398903 -0.778252 NMA-30water-NPT-pos-1_05880 FINAL SINGLE POINT ENERGY -248.230712792883 Magnitude (Debye) : 4.28074 C -2.791487 -2.131087 -1.217370 H -2.430769 -2.436642 -0.236100 H -1.906251 -1.964725 -1.793012 H -3.380594 -2.988045 -1.535228 C -3.619142 -0.926250 -1.132643 O -3.051727 0.092879 -0.734903 N -4.874657 -1.144385 -1.500044 H -5.202247 -2.105439 -1.563811 C -5.894135 -0.132473 -1.433880 H -5.406240 0.783571 -1.127544 H -6.312039 -0.023945 -2.444103 H -6.708096 -0.421622 -0.789635 NMA-30water-NPT-pos-1_05881 FINAL SINGLE POINT ENERGY -248.230315168116 Magnitude (Debye) : 4.23479 C -2.800589 -2.134250 -1.208122 H -2.417709 -2.435504 -0.216834 H -1.913521 -1.936585 -1.796109 H -3.385473 -2.989174 -1.532393 C -3.617960 -0.922770 -1.140544 O -3.052767 0.087957 -0.739201 N -4.874180 -1.144285 -1.499593 H -5.184380 -2.100796 -1.559901 C -5.889432 -0.132113 -1.430501 H -5.419062 0.779947 -1.123611 H -6.284384 -0.035148 -2.444224 H -6.712261 -0.443121 -0.797626 NMA-30water-NPT-pos-1_05882 FINAL SINGLE POINT ENERGY -248.229035481253 Magnitude (Debye) : 4.19280 C -2.809150 -2.138982 -1.198439 H -2.406859 -2.430854 -0.199832 H -1.920858 -1.910928 -1.803311 H -3.388338 -2.990429 -1.534118 C -3.616568 -0.920012 -1.148127 O -3.054179 0.084092 -0.743590 N -4.873760 -1.143774 -1.498877 H -5.166407 -2.095989 -1.557539 C -5.885023 -0.131935 -1.427886 H -5.432430 0.781338 -1.116997 H -6.257907 -0.042743 -2.443909 H -6.714127 -0.462133 -0.803294 NMA-30water-NPT-pos-1_05883 FINAL SINGLE POINT ENERGY -248.227676808045 Magnitude (Debye) : 4.16258 C -2.816646 -2.145062 -1.188430 H -2.399819 -2.422293 -0.188332 H -1.931396 -1.890025 -1.811821 H -3.389167 -2.992325 -1.539831 C -3.615130 -0.918281 -1.155280 O -3.055798 0.081508 -0.748013 N -4.873162 -1.142622 -1.497854 H -5.150388 -2.094487 -1.556890 C -5.881086 -0.132163 -1.425943 H -5.445146 0.788878 -1.106828 H -6.234515 -0.045987 -2.444884 H -6.712632 -0.477539 -0.807698 NMA-30water-NPT-pos-1_05884 FINAL SINGLE POINT ENERGY -248.226914781756 Magnitude (Debye) : 4.15008 C -2.822711 -2.152205 -1.178318 H -2.397362 -2.410210 -0.183660 H -1.947133 -1.875843 -1.819304 H -3.388043 -2.995289 -1.548728 C -3.613770 -0.917796 -1.161887 O -3.057476 0.080357 -0.752423 N -4.872199 -1.140735 -1.496502 H -5.137751 -2.097981 -1.557980 C -5.877676 -0.132783 -1.424571 H -5.456987 0.801409 -1.093159 H -6.215684 -0.044363 -2.448244 H -6.707455 -0.488618 -0.811517 NMA-30water-NPT-pos-1_05885 FINAL SINGLE POINT ENERGY -248.226625862143 Magnitude (Debye) : 4.15727 C -2.827215 -2.160114 -1.168434 H -2.399284 -2.395720 -0.184992 H -1.968384 -1.869715 -1.824355 H -3.385078 -2.999503 -1.559750 C -3.612566 -0.918667 -1.167826 O -3.059105 0.080706 -0.756794 N -4.870783 -1.138235 -1.494831 H -5.128994 -2.105252 -1.560637 C -5.874750 -0.133561 -1.423722 H -5.468490 0.815824 -1.076931 H -6.202239 -0.037659 -2.453936 H -6.699249 -0.495206 -0.814889 NMA-30water-NPT-pos-1_05886 FINAL SINGLE POINT ENERGY -248.226196056223 Magnitude (Debye) : 4.18230 C -2.830271 -2.168521 -1.159190 H -2.404396 -2.380494 -0.189417 H -1.993721 -1.872158 -1.826692 H -3.380407 -3.004875 -1.571585 C -3.611540 -0.920885 -1.172963 O -3.060630 0.082524 -0.761122 N -4.868932 -1.135412 -1.492885 H -5.123884 -2.112794 -1.564507 C -5.872230 -0.134136 -1.423429 H -5.480376 0.828310 -1.059587 H -6.194332 -0.026020 -2.460711 H -6.689577 -0.497716 -0.817444 NMA-30water-NPT-pos-1_05887 FINAL SINGLE POINT ENERGY -248.225453055831 Magnitude (Debye) : 4.22089 C -2.832205 -2.177217 -1.151029 H -2.410760 -2.366462 -0.192508 H -2.020173 -1.882814 -1.827159 H -3.374260 -3.011145 -1.582740 C -3.610655 -0.924327 -1.177165 O -3.062051 0.085695 -0.765431 N -4.866751 -1.132598 -1.490740 H -5.121919 -2.116645 -1.569163 C -5.870051 -0.134141 -1.423795 H -5.493037 0.835650 -1.042582 H -6.191597 -0.009959 -2.466571 H -6.680550 -0.497009 -0.818522 NMA-30water-NPT-pos-1_05888 FINAL SINGLE POINT ENERGY -248.224971136567 Magnitude (Debye) : 4.26844 C -2.833457 -2.186067 -1.144316 H -2.416312 -2.355388 -0.189744 H -2.043689 -1.900550 -1.827519 H -3.367078 -3.018090 -1.591675 C -3.609824 -0.928778 -1.180295 O -3.063417 0.090030 -0.769765 N -4.864399 -1.130034 -1.488485 H -5.122712 -2.114123 -1.574232 C -5.868208 -0.133295 -1.424933 H -5.506289 0.836065 -1.027018 H -6.193371 0.009693 -2.469469 H -6.674216 -0.494125 -0.817553 NMA-30water-NPT-pos-1_05889 FINAL SINGLE POINT ENERGY -248.225409722196 Magnitude (Debye) : 4.32020 C -2.834419 -2.194996 -1.139187 H -2.419793 -2.348422 -0.178613 H -2.060009 -1.923778 -1.829866 H -3.359592 -3.025721 -1.596991 C -3.608913 -0.933950 -1.182231 O -3.064796 0.095288 -0.774189 N -4.862043 -1.127805 -1.486213 H -5.126181 -2.104747 -1.579501 C -5.866771 -0.131470 -1.426894 H -5.519331 0.829558 -1.013398 H -6.198885 0.031903 -2.467958 H -6.671870 -0.489972 -0.814476 NMA-30water-NPT-pos-1_05890 FINAL SINGLE POINT ENERGY -248.226616485562 Magnitude (Debye) : 4.37262 C -2.835278 -2.203958 -1.135494 H -2.421375 -2.345907 -0.160128 H -2.065919 -1.950964 -1.835609 H -3.352814 -3.034353 -1.597609 C -3.607750 -0.939524 -1.182870 O -3.066260 0.101205 -0.778772 N -4.859832 -1.125825 -1.484002 H -5.132594 -2.090394 -1.584967 C -5.865875 -0.128708 -1.429615 H -5.530844 0.817881 -1.001525 H -6.207404 0.055573 -2.461594 H -6.673624 -0.485105 -0.809996 NMA-30water-NPT-pos-1_05891 FINAL SINGLE POINT ENERGY -248.227855791973 Magnitude (Debye) : 4.42330 C -2.835932 -2.212882 -1.132914 H -2.422433 -2.347563 -0.138377 H -2.060449 -1.981088 -1.844450 H -3.347909 -3.044510 -1.592885 C -3.606154 -0.945171 -1.182145 O -3.067863 0.107512 -0.783578 N -4.857862 -1.123877 -1.481911 H -5.142459 -2.074696 -1.590819 C -5.865688 -0.125202 -1.432917 H -5.539199 0.804139 -0.990554 H -6.218310 0.079690 -2.451078 H -6.678469 -0.479722 -0.805475 NMA-30water-NPT-pos-1_05892 FINAL SINGLE POINT ENERGY -248.228740845119 Magnitude (Debye) : 4.47027 C -2.836057 -2.221657 -1.131137 H -2.424679 -2.352827 -0.118547 H -2.045227 -2.013721 -1.854138 H -3.345972 -3.056671 -1.582614 C -3.603958 -0.950583 -1.180032 O -3.069632 0.113951 -0.788656 N -4.856190 -1.121712 -1.479984 H -5.156222 -2.061637 -1.597327 C -5.866345 -0.121216 -1.436524 H -5.542799 0.791947 -0.979288 H -6.231123 0.103436 -2.438118 H -6.684777 -0.473811 -0.802511 NMA-30water-NPT-pos-1_05893 FINAL SINGLE POINT ENERGY -248.229601816186 Magnitude (Debye) : 4.51045 C -2.835249 -2.230176 -1.129979 H -2.429401 -2.361112 -0.104965 H -2.023714 -2.048714 -1.861280 H -3.347792 -3.070956 -1.566942 C -3.601045 -0.955494 -1.176561 O -3.071571 0.120289 -0.794031 N -4.854863 -1.119189 -1.478265 H -5.173743 -2.053639 -1.604614 C -5.867899 -0.116975 -1.440103 H -5.540547 0.784183 -0.966750 H -6.245450 0.126248 -2.425020 H -6.690939 -0.467354 -0.802439 NMA-30water-NPT-pos-1_05894 FINAL SINGLE POINT ENERGY -248.230790452384 Magnitude (Debye) : 4.53879 C -2.833179 -2.238381 -1.129381 H -2.437089 -2.371916 -0.099991 H -1.999941 -2.085836 -1.862603 H -3.353683 -3.086875 -1.546241 C -3.597371 -0.959696 -1.171824 O -3.073667 0.126321 -0.799705 N -4.853950 -1.116359 -1.476811 H -5.193883 -2.050302 -1.612425 C -5.870285 -0.112552 -1.443301 H -5.532268 0.781861 -0.952835 H -6.260837 0.147776 -2.414058 H -6.695863 -0.460464 -0.805940 NMA-30water-NPT-pos-1_05895 FINAL SINGLE POINT ENERGY -248.232221524195 Magnitude (Debye) : 4.54927 C -2.829694 -2.246289 -1.129381 H -2.447357 -2.384849 -0.103624 H -1.977438 -2.124589 -1.855912 H -3.363424 -3.103266 -1.521058 C -3.592978 -0.963047 -1.165969 O -3.075901 0.131878 -0.805658 N -4.853555 -1.113435 -1.475690 H -5.214595 -2.048843 -1.620108 C -5.873329 -0.107841 -1.445806 H -5.518867 0.783845 -0.938584 H -6.276570 0.167755 -2.406785 H -6.699245 -0.453441 -0.812871 NMA-30water-NPT-pos-1_05896 FINAL SINGLE POINT ENERGY -248.233527082101 Magnitude (Debye) : 4.53730 C -2.824861 -2.253978 -1.130068 H -2.459034 -2.399650 -0.113526 H -1.958586 -2.164211 -1.840562 H -3.376356 -3.118475 -1.492147 C -3.587997 -0.965479 -1.159199 O -3.078255 0.136831 -0.811854 N -4.853773 -1.110669 -1.474969 H -5.233529 -2.045817 -1.626825 C -5.876792 -0.102602 -1.447414 H -5.502092 0.787622 -0.925859 H -6.291556 0.185851 -2.403605 H -6.701602 -0.446765 -0.822309 NMA-30water-NPT-pos-1_05897 FINAL SINGLE POINT ENERGY -248.234426802267 Magnitude (Debye) : 4.50185 C -2.818962 -2.261552 -1.131538 H -2.470414 -2.416176 -0.125464 H -1.944278 -2.203765 -1.817577 H -3.391564 -3.130718 -1.460564 C -3.582633 -0.966994 -1.151761 O -3.080710 0.141096 -0.818244 N -4.854658 -1.108236 -1.474687 H -5.248761 -2.038825 -1.631857 C -5.880422 -0.096572 -1.448069 H -5.484067 0.790517 -0.916653 H -6.304385 0.201590 -2.403811 H -6.704079 -0.441006 -0.832783 NMA-30water-NPT-pos-1_05898 FINAL SINGLE POINT ENERGY -248.234807019154 Magnitude (Debye) : 4.44611 C -2.812444 -2.269094 -1.133803 H -2.479699 -2.434309 -0.134394 H -1.933762 -2.242271 -1.789534 H -3.408095 -3.138491 -1.427721 C -3.577141 -0.967670 -1.143929 O -3.083243 0.144640 -0.824774 N -4.856177 -1.106169 -1.474847 H -5.259285 -2.027459 -1.634830 C -5.883998 -0.089559 -1.447843 H -5.466805 0.790672 -0.912442 H -6.313572 0.214431 -2.406035 H -6.708011 -0.436664 -0.842674 NMA-30water-NPT-pos-1_05899 FINAL SINGLE POINT ENERGY -248.234751791515 Magnitude (Debye) : 4.37679 C -2.805833 -2.276640 -1.136683 H -2.485622 -2.453745 -0.136259 H -1.924761 -2.278855 -1.760182 H -3.425131 -3.140893 -1.395338 C -3.571790 -0.967643 -1.135984 O -3.085811 0.147472 -0.831385 N -4.858192 -1.104346 -1.475402 H -5.265205 -2.013505 -1.635807 C -5.887350 -0.081514 -1.446874 H -5.451839 0.787550 -0.913790 H -6.317867 0.223908 -2.408838 H -6.714337 -0.433952 -0.850692 NMA-30water-NPT-pos-1_05900 FINAL SINGLE POINT ENERGY -248.234217767794 Magnitude (Debye) : 4.30248 C -2.799615 -2.284164 -1.139724 H -2.487924 -2.473730 -0.129761 H -1.914148 -2.312888 -1.733636 H -3.442108 -3.137802 -1.365303 C -3.566829 -0.967095 -1.128194 O -3.088348 0.149644 -0.838014 N -4.860471 -1.102523 -1.476264 H -5.267618 -2.000468 -1.635239 C -5.890374 -0.072569 -1.445308 H -5.439978 0.782073 -0.920205 H -6.316511 0.229776 -2.411191 H -6.723105 -0.432613 -0.856247 NMA-30water-NPT-pos-1_05901 FINAL SINGLE POINT ENERGY -248.233231223747 Magnitude (Debye) : 4.23142 C -2.794103 -2.291588 -1.142284 H -2.487342 -2.492995 -0.116833 H -1.899368 -2.344018 -1.713175 H -3.458741 -3.129881 -1.339492 C -3.562467 -0.966238 -1.120806 O -3.090759 0.151236 -0.844595 N -4.862724 -1.100417 -1.477319 H -5.268101 -1.992334 -1.633756 C -5.893041 -0.063034 -1.443254 H -5.431209 0.776474 -0.930192 H -6.309377 0.232095 -2.412755 H -6.733338 -0.431884 -0.859533 NMA-30water-NPT-pos-1_05902 FINAL SINGLE POINT ENERGY -248.231925148422 Magnitude (Debye) : 4.16924 C -2.789351 -2.298795 -1.143729 H -2.485124 -2.510020 -0.101457 H -1.880053 -2.372014 -1.700188 H -3.474983 -3.118433 -1.319584 C -3.558859 -0.965285 -1.114033 O -3.092937 0.152343 -0.851054 N -4.864689 -1.097839 -1.478455 H -5.267873 -1.991694 -1.631825 C -5.895372 -0.053355 -1.440787 H -5.424787 0.773834 -0.941569 H -6.296978 0.231231 -2.413949 H -6.743374 -0.430649 -0.861295 NMA-30water-NPT-pos-1_05903 FINAL SINGLE POINT ENERGY -248.230462416692 Magnitude (Debye) : 4.11787 C -2.785156 -2.305652 -1.143614 H -2.482492 -2.523442 -0.087902 H -1.858607 -2.396552 -1.693995 H -3.490885 -3.105117 -1.306901 C -3.556110 -0.964435 -1.108057 O -3.094772 0.153068 -0.857317 N -4.866203 -1.094800 -1.479586 H -5.267090 -1.998195 -1.629455 C -5.897389 -0.044006 -1.437946 H -5.419629 0.777193 -0.952056 H -6.280350 0.227800 -2.415788 H -6.751460 -0.427725 -0.862417 NMA-30water-NPT-pos-1_05904 FINAL SINGLE POINT ENERGY -248.229096462686 Magnitude (Debye) : 4.07645 C -2.781202 -2.312035 -1.141734 H -2.480329 -2.532387 -0.079407 H -1.839184 -2.417129 -1.692669 H -3.506370 -3.091569 -1.302293 C -3.554280 -0.963850 -1.103027 O -3.096173 0.153505 -0.863307 N -4.867215 -1.091509 -1.480652 H -5.264898 -2.008599 -1.626213 C -5.899061 -0.035368 -1.434744 H -5.414967 0.788381 -0.960054 H -6.260828 0.222548 -2.419503 H -6.756338 -0.422154 -0.863564 NMA-30water-NPT-pos-1_05905 FINAL SINGLE POINT ENERGY -248.228303417820 Magnitude (Debye) : 4.04347 C -2.777236 -2.317845 -1.138101 H -2.479087 -2.536630 -0.077526 H -1.825984 -2.433165 -1.694098 H -3.520991 -3.079026 -1.306053 C -3.553393 -0.963650 -1.099060 O -3.097081 0.153730 -0.868960 N -4.867752 -1.088254 -1.481606 H -5.260181 -2.018449 -1.621526 C -5.900265 -0.027616 -1.431186 H -5.410918 0.807107 -0.965211 H -6.239764 0.216199 -2.425972 H -6.757623 -0.413422 -0.864960 NMA-30water-NPT-pos-1_05906 FINAL SINGLE POINT ENERGY -248.228218710877 Magnitude (Debye) : 4.01839 C -2.773196 -2.323010 -1.132904 H -2.478778 -2.536621 -0.081882 H -1.821935 -2.444140 -1.696713 H -3.533794 -3.068114 -1.317883 C -3.553445 -0.963902 -1.096244 O -3.097472 0.153804 -0.874221 N -4.867862 -1.085276 -1.482389 H -5.252346 -2.024004 -1.615029 C -5.900796 -0.020700 -1.427324 H -5.408531 0.830982 -0.968381 H -6.218308 0.209326 -2.435189 H -6.755925 -0.401560 -0.866331 NMA-30water-NPT-pos-1_05907 FINAL SINGLE POINT ENERGY -248.228519175074 Magnitude (Debye) : 4.00194 C -2.769252 -2.327470 -1.126482 H -2.478987 -2.533430 -0.090165 H -1.828060 -2.449694 -1.699804 H -3.543396 -3.058871 -1.336886 C -3.554404 -0.964628 -1.094631 O -3.097355 0.153763 -0.879057 N -4.867576 -1.082682 -1.482927 H -5.241726 -2.023500 -1.606750 C -5.900412 -0.014410 -1.423302 H -5.409250 0.856449 -0.971050 H -6.197322 0.202305 -2.446051 H -6.752689 -0.387103 -0.867001 NMA-30water-NPT-pos-1_05908 FINAL SINGLE POINT ENERGY -248.228627811337 Magnitude (Debye) : 3.99595 C -2.765769 -2.331150 -1.119281 H -2.478937 -2.528585 -0.098476 H -1.843318 -2.449659 -1.703570 H -3.548298 -3.050978 -1.361628 C -3.556201 -0.965796 -1.094234 O -3.096756 0.153626 -0.883450 N -4.866874 -1.080414 -1.483125 H -5.229619 -2.017608 -1.597122 C -5.898884 -0.008497 -1.419359 H -5.414206 0.880002 -0.974640 H -6.177458 0.195363 -2.456633 H -6.749746 -0.370926 -0.866139 NMA-30water-NPT-pos-1_05909 FINAL SINGLE POINT ENERGY -248.228402160641 Magnitude (Debye) : 4.00298 C -2.763233 -2.333942 -1.111771 H -2.477696 -2.523790 -0.102310 H -1.864789 -2.444048 -1.709020 H -3.547307 -3.044087 -1.390249 C -3.558720 -0.967333 -1.095014 O -3.095702 0.153388 -0.887397 N -4.865693 -1.078270 -1.482879 H -5.218058 -2.009197 -1.586874 C -5.896050 -0.002771 -1.415767 H -5.423737 0.899098 -0.980034 H -6.159294 0.188679 -2.464806 H -6.748665 -0.353961 -0.863130 NMA-30water-NPT-pos-1_05910 FINAL SINGLE POINT ENERGY -248.228192408766 Magnitude (Debye) : 4.02557 C -2.762118 -2.335716 -1.104312 H -2.474577 -2.520513 -0.098289 H -1.888282 -2.432978 -1.717643 H -3.539915 -3.038092 -1.420657 C -3.561796 -0.969126 -1.096885 O -3.094216 0.153027 -0.890902 N -4.863948 -1.075974 -1.482086 H -5.209311 -2.002240 -1.576829 C -5.891864 0.002832 -1.412756 H -5.437198 0.912661 -0.987370 H -6.143439 0.182464 -2.468916 H -6.750100 -0.336929 -0.857935 NMA-30water-NPT-pos-1_05911 FINAL SINGLE POINT ENERGY -248.228339556805 Magnitude (Debye) : 4.06463 C -2.762743 -2.336354 -1.097047 H -2.469569 -2.519597 -0.085941 H -1.909506 -2.416548 -1.730710 H -3.526498 -3.033293 -1.450768 C -3.565216 -0.971035 -1.099711 O -3.092311 0.152508 -0.893973 N -4.861591 -1.073314 -1.480672 H -5.205126 -1.999896 -1.567655 C -5.886421 0.008225 -1.410459 H -5.453005 0.921232 -0.996020 H -6.130572 0.176992 -2.468278 H -6.753479 -0.320219 -0.851250 NMA-30water-NPT-pos-1_05912 FINAL SINGLE POINT ENERGY -248.228537165546 Magnitude (Debye) : 4.11774 C -2.765143 -2.335772 -1.089931 H -2.463448 -2.521151 -0.068142 H -1.925562 -2.394722 -1.748296 H -3.508271 -3.030401 -1.478735 C -3.568733 -0.972909 -1.103315 O -3.089999 0.151785 -0.896616 N -4.858677 -1.070271 -1.478606 H -5.206039 -2.002614 -1.559686 C -5.879940 0.013189 -1.408895 H -5.468875 0.926793 -1.004744 H -6.121409 0.172591 -2.463382 H -6.757225 -0.303975 -0.844319 NMA-30water-NPT-pos-1_05913 FINAL SINGLE POINT ENERGY -248.228175864321 Magnitude (Debye) : 4.17895 C -2.769051 -2.333929 -1.082885 H -2.457453 -2.524739 -0.049794 H -1.935910 -2.367386 -1.768580 H -3.487004 -3.030367 -1.503107 C -3.572084 -0.974597 -1.107490 O -3.087295 0.150805 -0.898838 N -4.855384 -1.067045 -1.475904 H -5.211241 -2.007785 -1.552941 C -5.872703 0.017448 -1.407992 H -5.482268 0.932157 -1.012022 H -6.116638 0.169596 -2.455799 H -6.759377 -0.288298 -0.838509 NMA-30water-NPT-pos-1_05914 FINAL SINGLE POINT ENERGY -248.227383924157 Magnitude (Debye) : 4.24039 C -2.774010 -2.330814 -1.075948 H -2.452797 -2.529678 -0.035824 H -1.942106 -2.334576 -1.788106 H -3.464581 -3.034067 -1.522839 C -3.575015 -0.975961 -1.112013 O -3.084230 0.149519 -0.900649 N -4.851997 -1.063947 -1.472627 H -5.219116 -2.011270 -1.547299 C -5.864993 0.020779 -1.407617 H -5.490992 0.939873 -1.016588 H -6.116797 0.168305 -2.447749 H -6.758272 -0.273430 -0.834862 NMA-30water-NPT-pos-1_05915 FINAL SINGLE POINT ENERGY -248.226986043916 Magnitude (Debye) : 4.29437 C -2.779548 -2.326452 -1.069310 H -2.450305 -2.535270 -0.029697 H -1.946619 -2.296725 -1.802859 H -3.442552 -3.041936 -1.537193 C -3.577310 -0.976893 -1.116660 O -3.080852 0.147892 -0.902068 N -4.848848 -1.061255 -1.468862 H -5.228001 -2.009482 -1.542668 C -5.857029 0.023120 -1.407624 H -5.493762 0.950986 -1.017985 H -6.122116 0.168905 -2.441375 H -6.753024 -0.259826 -0.833779 NMA-30water-NPT-pos-1_05916 FINAL SINGLE POINT ENERGY -248.227508266175 Magnitude (Debye) : 4.33470 C -2.785307 -2.320898 -1.063282 H -2.450222 -2.540940 -0.032703 H -1.951674 -2.254732 -1.809439 H -3.421870 -3.053693 -1.545607 C -3.578811 -0.977320 -1.121221 O -3.077222 0.145904 -0.903123 N -4.846259 -1.059110 -1.464716 H -5.236759 -2.000803 -1.539065 C -5.848935 0.024627 -1.407898 H -5.490410 0.964423 -1.016812 H -6.132325 0.171407 -2.437931 H -6.743719 -0.248134 -0.834906 NMA-30water-NPT-pos-1_05917 FINAL SINGLE POINT ENERGY -248.228753973575 Magnitude (Debye) : 4.35760 C -2.791092 -2.314238 -1.058243 H -2.452153 -2.546304 -0.043783 H -1.958569 -2.209878 -1.805799 H -3.402882 -3.068295 -1.547692 C -3.579428 -0.977205 -1.125502 O -3.073398 0.143564 -0.903850 N -4.844476 -1.057479 -1.460295 H -5.245059 -1.986109 -1.536629 C -5.840757 0.025635 -1.408415 H -5.481646 0.977477 -1.014477 H -6.146524 0.175595 -2.437284 H -6.731347 -0.239095 -0.837192 NMA-30water-NPT-pos-1_05918 FINAL SINGLE POINT ENERGY -248.230052818863 Magnitude (Debye) : 4.36257 C -2.796859 -2.306571 -1.054573 H -2.455108 -2.551219 -0.059750 H -1.967402 -2.163660 -1.791557 H -3.385538 -3.084136 -1.543354 C -3.579149 -0.976553 -1.129334 O -3.069420 0.140906 -0.904286 N -4.843627 -1.056166 -1.455700 H -5.253413 -1.968573 -1.535603 C -5.832486 0.026542 -1.409243 H -5.468581 0.986995 -1.012645 H -6.163227 0.181032 -2.438028 H -6.717486 -0.233398 -0.839131 NMA-30water-NPT-pos-1_05919 FINAL SINGLE POINT ENERGY -248.231017443408 Magnitude (Debye) : 4.35296 C -2.802666 -2.298000 -1.052576 H -2.457713 -2.555736 -0.076010 H -1.977018 -2.117589 -1.768009 H -3.369674 -3.099409 -1.533000 C -3.578050 -0.975399 -1.132575 O -3.065304 0.137994 -0.904463 N -4.843709 -1.054881 -1.451015 H -5.262876 -1.952673 -1.536289 C -5.824119 0.027699 -1.410504 H -5.452313 0.990523 -1.012693 H -6.180592 0.187135 -2.438143 H -6.703771 -0.231498 -0.839150 NMA-30water-NPT-pos-1_05920 FINAL SINGLE POINT ENERGY -248.231795294192 Magnitude (Debye) : 4.33472 C -2.808611 -2.288634 -1.052375 H -2.458680 -2.559882 -0.087950 H -1.985126 -2.073007 -1.737905 H -3.355214 -3.112493 -1.517672 C -3.576286 -0.973808 -1.135115 O -3.061036 0.134918 -0.904401 N -4.844634 -1.053367 -1.446317 H -5.274321 -1.942379 -1.538939 C -5.815695 0.029331 -1.412293 H -5.433663 0.986994 -1.015381 H -6.196766 0.193280 -2.435803 H -6.691286 -0.233424 -0.836067 NMA-30water-NPT-pos-1_05921 FINAL SINGLE POINT ENERGY -248.232455561131 Magnitude (Debye) : 4.31333 C -2.814747 -2.278618 -1.053811 H -2.457440 -2.563281 -0.092698 H -1.988734 -2.030983 -1.704879 H -3.342275 -3.122249 -1.499031 C -3.574087 -0.971864 -1.136873 O -3.056582 0.131787 -0.904112 N -4.846299 -1.051546 -1.441686 H -5.287542 -1.939175 -1.543575 C -5.807333 0.031495 -1.414624 H -5.413048 0.976988 -1.020707 H -6.210221 0.198910 -2.429991 H -6.680125 -0.238652 -0.829438 NMA-30water-NPT-pos-1_05922 FINAL SINGLE POINT ENERGY -248.232607929132 Magnitude (Debye) : 4.29119 C -2.820994 -2.268141 -1.056444 H -2.454555 -2.564865 -0.090214 H -1.985063 -1.992406 -1.672483 H -3.331154 -3.128186 -1.479193 C -3.571737 -0.969659 -1.137809 O -3.051905 0.128725 -0.903598 N -4.848638 -1.049572 -1.437218 H -5.300898 -1.941386 -1.549888 C -5.799241 0.034078 -1.417398 H -5.390456 0.962631 -1.027943 H -6.220004 0.203624 -2.420821 H -6.669400 -0.246107 -0.819628 NMA-30water-NPT-pos-1_05923 FINAL SINGLE POINT ENERGY -248.231937433132 Magnitude (Debye) : 4.26773 C -2.827081 -2.257417 -1.059703 H -2.451576 -2.563016 -0.082890 H -1.972803 -1.958295 -1.643123 H -3.322240 -3.130437 -1.460444 C -3.569550 -0.967277 -1.137921 O -3.046978 0.125856 -0.902857 N -4.851619 -1.047746 -1.433021 H -5.311907 -1.945393 -1.557310 C -5.791682 0.036846 -1.420420 H -5.365548 0.947131 -1.035846 H -6.225876 0.207232 -2.409564 H -6.657698 -0.254301 -0.807579 NMA-30water-NPT-pos-1_05924 FINAL SINGLE POINT ENERGY -248.230724514489 Magnitude (Debye) : 4.24153 C -2.832560 -2.246635 -1.063071 H -2.450463 -2.556076 -0.074097 H -1.952970 -1.930065 -1.617544 H -3.315890 -3.129569 -1.444930 C -3.567842 -0.964784 -1.137252 O -3.041805 0.123303 -0.901889 N -4.855195 -1.046380 -1.429206 H -5.318293 -1.947632 -1.565226 C -5.784911 0.039525 -1.423423 H -5.337946 0.933872 -1.043074 H -6.228295 0.209777 -2.398412 H -6.643719 -0.261570 -0.794426 NMA-30water-NPT-pos-1_05925 FINAL SINGLE POINT ENERGY -248.229718205617 Magnitude (Debye) : 4.21230 C -2.836901 -2.235941 -1.066192 H -2.452977 -2.542859 -0.066783 H -1.928653 -1.909422 -1.595207 H -3.312285 -3.126261 -1.434361 C -3.566900 -0.962216 -1.135881 O -3.036423 0.121172 -0.900698 N -4.859263 -1.045689 -1.425868 H -5.318811 -1.946099 -1.573185 C -5.779104 0.041920 -1.426100 H -5.307711 0.925229 -1.048736 H -6.228211 0.211485 -2.389930 H -6.626788 -0.266324 -0.781139 NMA-30water-NPT-pos-1_05926 FINAL SINGLE POINT ENERGY -248.229454938031 Magnitude (Debye) : 4.18165 C -2.839619 -2.225460 -1.068881 H -2.460306 -2.522955 -0.062655 H -1.903852 -1.897893 -1.575152 H -3.311309 -3.120949 -1.429810 C -3.566953 -0.959576 -1.133918 O -3.030900 0.119550 -0.899295 N -4.863637 -1.045730 -1.423066 H -5.313587 -1.940999 -1.581055 C -5.774301 0.044001 -1.428157 H -5.275779 0.921695 -1.052813 H -6.226674 0.212650 -2.386261 H -6.607122 -0.267245 -0.768277 NMA-30water-NPT-pos-1_05927 FINAL SINGLE POINT ENERGY -248.229973206462 Magnitude (Debye) : 4.15315 C -2.840394 -2.215325 -1.071097 H -2.472911 -2.496810 -0.061888 H -1.882203 -1.896334 -1.556690 H -3.312508 -3.113619 -1.431629 C -3.568145 -0.956835 -1.131491 O -3.025320 0.118505 -0.897693 N -4.868048 -1.046399 -1.420818 H -5.304053 -1.934706 -1.589087 C -5.770401 0.045913 -1.429382 H -5.244010 0.921906 -1.056156 H -6.224387 0.213470 -2.388296 H -6.585846 -0.263425 -0.755893 NMA-30water-NPT-pos-1_05928 FINAL SINGLE POINT ENERGY -248.231030266026 Magnitude (Debye) : 4.13151 C -2.839115 -2.205681 -1.072913 H -2.490524 -2.465669 -0.063120 H -1.866123 -1.904677 -1.539707 H -3.315148 -3.103836 -1.439493 C -3.570530 -0.953937 -1.128738 O -3.019774 0.118081 -0.895906 N -4.872179 -1.047470 -1.419098 H -5.292449 -1.930951 -1.597862 C -5.767209 0.047912 -1.429715 H -5.214746 0.923526 -1.060077 H -6.221442 0.213920 -2.395238 H -6.564787 -0.254405 -0.743568 NMA-30water-NPT-pos-1_05929 FINAL SINGLE POINT ENERGY -248.232375767582 Magnitude (Debye) : 4.12147 C -2.835890 -2.196667 -1.074484 H -2.512284 -2.431402 -0.063740 H -1.856366 -1.921896 -1.524691 H -3.318361 -3.091008 -1.452513 C -3.574053 -0.950812 -1.125798 O -3.014354 0.118301 -0.893943 N -4.875728 -1.048710 -1.417851 H -5.280934 -1.933152 -1.608031 C -5.764496 0.050256 -1.429250 H -5.190143 0.924328 -1.065831 H -6.217409 0.213750 -2.404852 H -6.546094 -0.240139 -0.730600 NMA-30water-NPT-pos-1_05930 FINAL SINGLE POINT ENERGY -248.233807913190 Magnitude (Debye) : 4.12538 C -2.831015 -2.188401 -1.075983 H -2.537026 -2.396197 -0.060607 H -1.851905 -1.946156 -1.512610 H -3.321347 -3.074744 -1.469406 C -3.578551 -0.947383 -1.122809 O -3.009145 0.119167 -0.891804 N -4.878490 -1.050010 -1.417025 H -5.270610 -1.942413 -1.619882 C -5.762054 0.053129 -1.428177 H -5.171626 0.922949 -1.074233 H -6.211700 0.212596 -2.414252 H -6.531691 -0.220861 -0.716341 NMA-30water-NPT-pos-1_05931 FINAL SINGLE POINT ENERGY -248.234935804466 Magnitude (Debye) : 4.14206 C -2.824916 -2.180969 -1.077512 H -2.563677 -2.362167 -0.051287 H -1.850110 -1.975078 -1.504696 H -3.323560 -3.055162 -1.488673 C -3.583759 -0.943577 -1.119902 O -3.004235 0.120665 -0.889479 N -4.880405 -1.051456 -1.416591 H -5.261185 -1.956636 -1.633052 C -5.759741 0.056580 -1.426696 H -5.159582 0.919241 -1.085490 H -6.203972 0.210128 -2.420824 H -6.522739 -0.196936 -0.700617 NMA-30water-NPT-pos-1_05932 FINAL SINGLE POINT ENERGY -248.235324630954 Magnitude (Debye) : 4.16671 C -2.818069 -2.174426 -1.079016 H -2.591548 -2.331031 -0.035423 H -1.847435 -2.006121 -1.502069 H -3.324851 -3.033042 -1.508795 C -3.589325 -0.939326 -1.117193 O -2.999721 0.122761 -0.886957 N -4.881538 -1.053256 -1.416542 H -5.251535 -1.971599 -1.646660 C -5.757530 0.060514 -1.424939 H -5.153278 0.914311 -1.099196 H -6.194417 0.206180 -2.422921 H -6.519288 -0.168775 -0.684027 NMA-30water-NPT-pos-1_05933 FINAL SINGLE POINT ENERGY -248.234770965432 Magnitude (Debye) : 4.19276 C -2.810904 -2.168777 -1.080275 H -2.620269 -2.304054 -0.015275 H -1.840721 -2.036999 -1.505208 H -3.325502 -3.009786 -1.528411 C -3.594841 -0.934585 -1.114787 O -2.995720 0.125411 -0.884226 N -4.882032 -1.055604 -1.416870 H -5.240609 -1.983007 -1.659731 C -5.755508 0.064706 -1.422941 H -5.151009 0.910288 -1.114458 H -6.183862 0.200806 -2.420249 H -6.520325 -0.136875 -0.667930 NMA-30water-NPT-pos-1_05934 FINAL SINGLE POINT ENERGY -248.233370748328 Magnitude (Debye) : 4.21343 C -2.803715 -2.163976 -1.081011 H -2.649442 -2.282179 0.005060 H -1.828684 -2.065958 -1.513440 H -3.326107 -2.987166 -1.546432 C -3.599878 -0.929331 -1.112767 O -2.992368 0.128566 -0.881277 N -4.882058 -1.058568 -1.417544 H -5.228044 -1.988139 -1.671609 C -5.753836 0.068868 -1.420643 H -5.150497 0.909765 -1.130157 H -6.173707 0.194286 -2.413901 H -6.524162 -0.101939 -0.654072 NMA-30water-NPT-pos-1_05935 FINAL SINGLE POINT ENERGY -248.231449380937 Magnitude (Debye) : 4.22330 C -2.796625 -2.159937 -1.081030 H -2.678344 -2.266171 0.021193 H -1.812604 -2.091759 -1.524820 H -3.327332 -2.966918 -1.562044 C -3.604018 -0.923575 -1.111200 O -2.989804 0.132184 -0.878111 N -4.881768 -1.062035 -1.418487 H -5.214365 -1.986633 -1.682200 C -5.752661 0.072740 -1.417925 H -5.149584 0.914882 -1.145330 H -6.165678 0.187054 -2.406041 H -6.528962 -0.064960 -0.644052 NMA-30water-NPT-pos-1_05936 FINAL SINGLE POINT ENERGY -248.229394457309 Magnitude (Debye) : 4.21994 C -2.789642 -2.156581 -1.080299 H -2.705871 -2.256652 0.029816 H -1.795629 -2.113486 -1.536591 H -3.329622 -2.950317 -1.574613 C -3.606891 -0.917371 -1.110133 O -2.988153 0.136238 -0.874725 N -4.881263 -1.065708 -1.419574 H -5.200886 -1.980536 -1.692048 C -5.752028 0.076187 -1.414661 H -5.147009 0.926320 -1.159518 H -6.161445 0.179590 -2.399188 H -6.533206 -0.027217 -0.638843 NMA-30water-NPT-pos-1_05937 FINAL SINGLE POINT ENERGY -248.227625624124 Magnitude (Debye) : 4.20475 C -2.782771 -2.153857 -1.078953 H -2.730684 -2.254078 0.029492 H -1.781305 -2.130399 -1.545963 H -3.333001 -2.937920 -1.583586 C -3.608205 -0.910813 -1.109601 O -2.987507 0.140718 -0.871117 N -4.880574 -1.069152 -1.420633 H -5.189376 -1.973626 -1.702212 C -5.751845 0.079247 -1.410799 H -5.142828 0.942810 -1.172886 H -6.162138 0.172290 -2.395227 H -6.535985 0.009823 -0.638506 NMA-30water-NPT-pos-1_05938 FINAL SINGLE POINT ENERGY -248.226515466576 Magnitude (Debye) : 4.18201 C -2.776078 -2.151741 -1.077262 H -2.751423 -2.258707 0.020937 H -1.772298 -2.141924 -1.550769 H -3.337039 -2.929567 -1.588480 C -3.607761 -0.904044 -1.109625 O -2.987907 0.145635 -0.867274 N -4.879678 -1.071912 -1.421479 H -5.181444 -1.969832 -1.713853 C -5.751906 0.082104 -1.406438 H -5.138167 0.961527 -1.186018 H -6.167982 0.165376 -2.394551 H -6.537117 0.044656 -0.642128 NMA-30water-NPT-pos-1_05939 FINAL SINGLE POINT ENERGY -248.226167656158 Magnitude (Debye) : 4.15621 C -2.769717 -2.150211 -1.075574 H -2.766909 -2.270593 0.006924 H -1.769683 -2.147706 -1.549843 H -3.340998 -2.924604 -1.589004 C -3.605459 -0.897246 -1.110211 O -2.989341 0.151014 -0.863174 N -4.878531 -1.073669 -1.421960 H -5.177823 -1.971124 -1.727571 C -5.751956 0.084996 -1.401856 H -5.134546 0.979110 -1.199566 H -6.178228 0.158886 -2.395891 H -6.537092 0.075893 -0.647971 NMA-30water-NPT-pos-1_05940 FINAL SINGLE POINT ENERGY -248.226388650058 Magnitude (Debye) : 4.12975 C -2.763926 -2.149220 -1.074250 H -2.776318 -2.289582 -0.008263 H -1.772687 -2.147654 -1.543179 H -3.344065 -2.922213 -1.585227 C -3.601300 -0.890632 -1.111351 O -2.991747 0.156888 -0.858787 N -4.877108 -1.074338 -1.421999 H -5.177990 -1.976252 -1.742903 C -5.751758 0.088127 -1.397446 H -5.133197 0.992698 -1.213968 H -6.191454 0.152741 -2.396914 H -6.536820 0.102385 -0.653832 NMA-30water-NPT-pos-1_05941 FINAL SINGLE POINT ENERGY -248.227087660290 Magnitude (Debye) : 4.10297 C -2.759009 -2.148696 -1.073558 H -2.779256 -2.315274 -0.020034 H -1.778761 -2.141961 -1.531902 H -3.345592 -2.921712 -1.577727 C -3.595388 -0.884434 -1.113014 O -2.995036 0.163288 -0.854091 N -4.875412 -1.074034 -1.421600 H -5.180466 -1.981488 -1.758448 C -5.751162 0.091601 -1.393617 H -5.134666 1.000615 -1.229329 H -6.206041 0.146831 -2.395219 H -6.537192 0.123279 -0.657570 NMA-30water-NPT-pos-1_05942 FINAL SINGLE POINT ENERGY -248.228443722454 Magnitude (Debye) : 4.07561 C -2.755305 -2.148554 -1.073556 H -2.775725 -2.346858 -0.025255 H -1.784053 -2.131067 -1.518018 H -3.345241 -2.922736 -1.567619 C -3.587927 -0.878881 -1.115152 O -2.999116 0.170236 -0.849074 N -4.873459 -1.072937 -1.420809 H -5.183533 -1.982654 -1.772514 C -5.750154 0.095398 -1.390680 H -5.138662 1.002691 -1.245419 H -6.220615 0.141073 -2.389171 H -6.538574 0.138010 -0.657662 NMA-30water-NPT-pos-1_05943 FINAL SINGLE POINT ENERGY -248.230544189521 Magnitude (Debye) : 4.04802 C -2.753114 -2.148738 -1.074026 H -2.766018 -2.382868 -0.023678 H -1.784557 -2.115600 -1.503806 H -3.343016 -2.925269 -1.556457 C -3.579211 -0.874172 -1.117690 O -3.003906 0.177738 -0.843740 N -4.871252 -1.071174 -1.419678 H -5.185864 -1.976921 -1.783798 C -5.748877 0.099379 -1.388788 H -5.144102 1.000284 -1.261742 H -6.234345 0.135434 -2.378359 H -6.540466 0.146259 -0.653549 NMA-30water-NPT-pos-1_05944 FINAL SINGLE POINT ENERGY -248.232902023813 Magnitude (Debye) : 4.02161 C -2.752552 -2.149242 -1.074561 H -2.750678 -2.421071 -0.017926 H -1.777843 -2.096337 -1.490968 H -3.339175 -2.929533 -1.546021 C -3.569600 -0.870455 -1.120531 O -3.009341 0.185768 -0.838113 N -4.868766 -1.068756 -1.418230 H -5.186869 -1.963720 -1.791807 C -5.747591 0.103304 -1.387915 H -5.149307 0.995996 -1.277640 H -6.247061 0.129914 -2.363700 H -6.541519 0.147942 -0.645614 NMA-30water-NPT-pos-1_05945 FINAL SINGLE POINT ENERGY -248.234745412398 Magnitude (Debye) : 3.99908 C -2.753442 -2.150102 -1.074744 H -2.730533 -2.458705 -0.012072 H -1.764483 -2.074273 -1.480009 H -3.334042 -2.935756 -1.538045 C -3.559483 -0.867803 -1.123553 O -3.015368 0.194266 -0.832231 N -4.865926 -1.065562 -1.416447 H -5.186782 -1.944904 -1.797017 C -5.746580 0.106891 -1.387882 H -5.152459 0.992985 -1.292443 H -6.259227 0.124521 -2.347223 H -6.539934 0.143237 -0.634847 NMA-30water-NPT-pos-1_05946 FINAL SINGLE POINT ENERGY -248.235651560380 Magnitude (Debye) : 3.98437 C -2.755321 -2.151363 -1.074290 H -2.706715 -2.492960 -0.009937 H -1.747946 -2.050688 -1.470356 H -3.327815 -2.943893 -1.533946 C -3.549251 -0.866203 -1.126613 O -3.021933 0.203135 -0.826138 N -4.862610 -1.061371 -1.414276 H -5.186528 -1.924243 -1.800753 C -5.746039 0.109899 -1.388416 H -5.152277 0.993870 -1.305618 H -6.271729 0.119242 -2.331564 H -6.533993 0.132624 -0.622375 NMA-30water-NPT-pos-1_05947 FINAL SINGLE POINT ENERGY -248.235932390792 Magnitude (Debye) : 3.98168 C -2.757590 -2.153055 -1.073089 H -2.680599 -2.521467 -0.013969 H -1.733000 -2.027100 -1.461060 H -3.320421 -2.953400 -1.534613 C -3.539264 -0.865553 -1.129548 O -3.028973 0.212240 -0.819887 N -4.858665 -1.055946 -1.411657 H -5.187281 -1.906119 -1.804679 C -5.745989 0.112212 -1.389227 H -5.148686 0.999651 -1.316879 H -6.285475 0.114031 -2.319168 H -6.522516 0.116893 -0.609095 NMA-30water-NPT-pos-1_05948 FINAL SINGLE POINT ENERGY -248.236095238806 Magnitude (Debye) : 3.99328 C -2.759675 -2.155175 -1.071189 H -2.653660 -2.542647 -0.024783 H -1.723860 -2.005039 -1.451478 H -3.311513 -2.963186 -1.540312 C -3.529832 -0.865671 -1.132183 O -3.036405 0.221415 -0.813528 N -4.853955 -1.049172 -1.408583 H -5.189737 -1.893548 -1.809927 C -5.746273 0.113877 -1.390095 H -5.143007 1.009314 -1.326182 H -6.300897 0.108821 -2.311421 H -6.505133 0.097095 -0.595450 NMA-30water-NPT-pos-1_05949 FINAL SINGLE POINT ENERGY -248.236142502095 Magnitude (Debye) : 4.01759 C -2.761139 -2.157684 -1.068762 H -2.627313 -2.555918 -0.041086 H -1.723012 -1.985804 -1.441622 H -3.300601 -2.971778 -1.550734 C -3.521200 -0.866306 -1.134332 O -3.044129 0.230471 -0.807113 N -4.848414 -1.041163 -1.405154 H -5.193479 -1.886632 -1.816303 C -5.746623 0.115058 -1.390930 H -5.137496 1.020435 -1.333647 H -6.317600 0.103539 -2.308110 H -6.482354 0.074459 -0.581389 NMA-30water-NPT-pos-1_05950 FINAL SINGLE POINT ENERGY -248.235599627842 Magnitude (Debye) : 4.04993 C -2.761739 -2.160493 -1.066090 H -2.602759 -2.561765 -0.059829 H -1.730730 -1.970249 -1.432226 H -3.287281 -2.977663 -1.565143 C -3.513556 -0.867161 -1.135812 O -3.052037 0.239206 -0.800698 N -4.842070 -1.032258 -1.401583 H -5.197015 -1.882746 -1.822286 C -5.746770 0.115950 -1.391769 H -5.134543 1.030297 -1.339457 H -6.334406 0.098125 -2.307549 H -6.455439 0.050286 -0.566495 NMA-30water-NPT-pos-1_05951 FINAL SINGLE POINT ENERGY -248.234281260897 Magnitude (Debye) : 4.08515 C -2.761440 -2.163472 -1.063514 H -2.580876 -2.561645 -0.076685 H -1.745050 -1.958656 -1.424657 H -3.271454 -2.979661 -1.582558 C -3.507041 -0.867914 -1.136452 O -3.060032 0.247419 -0.794339 N -4.835029 -1.022893 -1.398138 H -5.198474 -1.878272 -1.825825 C -5.746531 0.116705 -1.392713 H -5.135975 1.036882 -1.343799 H -6.349770 0.092534 -2.307289 H -6.426093 0.025855 -0.550256 NMA-30water-NPT-pos-1_05952 FINAL SINGLE POINT ENERGY -248.232598897570 Magnitude (Debye) : 4.11958 C -2.760392 -2.166463 -1.061368 H -2.562218 -2.557578 -0.087055 H -1.762094 -1.950693 -1.420723 H -3.253475 -2.977230 -1.601934 C -3.501762 -0.868244 -1.136100 O -3.068037 0.254924 -0.788097 N -4.827433 -1.013476 -1.395085 H -5.196394 -1.870418 -1.825274 C -5.745854 0.117390 -1.393845 H -5.142658 1.039439 -1.346849 H -6.362339 0.086723 -2.304998 H -6.396064 0.002380 -0.532439 NMA-30water-NPT-pos-1_05953 FINAL SINGLE POINT ENERGY -248.231243505968 Magnitude (Debye) : 4.15114 C -2.758852 -2.169315 -1.059859 H -2.547198 -2.551452 -0.087662 H -1.776945 -1.945548 -1.422284 H -3.234194 -2.970617 -1.622308 C -3.497796 -0.867867 -1.134635 O -3.075989 0.261566 -0.782027 N -4.819431 -1.004305 -1.392636 H -5.190211 -1.858264 -1.819955 C -5.744813 0.117968 -1.395146 H -5.154368 1.038678 -1.348766 H -6.371380 0.080635 -2.299143 H -6.366789 -0.019007 -0.513409 NMA-30water-NPT-pos-1_05954 FINAL SINGLE POINT ENERGY -248.230397202204 Magnitude (Debye) : 4.17858 C -2.757030 -2.171902 -1.058992 H -2.536344 -2.544322 -0.078056 H -1.785205 -1.942276 -1.430621 H -3.214875 -2.960833 -1.642891 C -3.495171 -0.866558 -1.131969 O -3.083833 0.267243 -0.776169 N -4.811151 -0.995528 -1.390928 H -5.180418 -1.843081 -1.810347 C -5.743574 0.118304 -1.396460 H -5.169882 1.036640 -1.349703 H -6.377003 0.074177 -2.289349 H -6.339256 -0.037267 -0.494208 NMA-30water-NPT-pos-1_05955 FINAL SINGLE POINT ENERGY -248.229686311954 Magnitude (Debye) : 4.20114 C -2.754938 -2.174106 -1.058584 H -2.530375 -2.536242 -0.060958 H -1.784810 -1.940291 -1.445742 H -3.197013 -2.949433 -1.663084 C -3.493856 -0.864176 -1.128054 O -3.091503 0.271910 -0.770543 N -4.802685 -0.987153 -1.390021 H -5.168463 -1.828053 -1.797929 C -5.742313 0.118200 -1.397512 H -5.187315 1.036196 -1.349816 H -6.380186 0.067198 -2.276462 H -6.314097 -0.051495 -0.476305 NMA-30water-NPT-pos-1_05956 FINAL SINGLE POINT ENERGY -248.228709971292 Magnitude (Debye) : 4.21853 C -2.752350 -2.175772 -1.058396 H -2.529967 -2.526691 -0.041104 H -1.776900 -1.939648 -1.466051 H -3.182042 -2.938088 -1.682366 C -3.493739 -0.860675 -1.122882 O -3.098910 0.275592 -0.765136 N -4.794103 -0.979100 -1.389924 H -5.156305 -1.817323 -1.784673 C -5.741136 0.117476 -1.397952 H -5.204711 1.040120 -1.349291 H -6.382566 0.059494 -2.262302 H -6.291778 -0.061015 -0.461149 NMA-30water-NPT-pos-1_05957 FINAL SINGLE POINT ENERGY -248.227743606200 Magnitude (Debye) : 4.23040 C -2.748905 -2.176707 -1.058263 H -2.535424 -2.515186 -0.023468 H -1.765013 -1.940899 -1.488705 H -3.171049 -2.928090 -1.700071 C -3.494617 -0.856101 -1.116480 O -3.105932 0.278376 -0.759904 N -4.785491 -0.971308 -1.390643 H -5.145611 -1.814244 -1.772173 C -5.740020 0.116057 -1.397437 H -5.220734 1.049907 -1.348403 H -6.386005 0.050844 -2.249081 H -6.272767 -0.065468 -0.449720 NMA-30water-NPT-pos-1_05958 FINAL SINGLE POINT ENERGY -248.227151984081 Magnitude (Debye) : 4.23533 C -2.744281 -2.176714 -1.058154 H -2.546478 -2.501679 -0.011856 H -1.753326 -1.944663 -1.510442 H -3.164592 -2.919987 -1.715190 C -3.496212 -0.850586 -1.108908 O -3.112418 0.280405 -0.754773 N -4.777001 -0.963868 -1.392241 H -5.136954 -1.819538 -1.760821 C -5.738823 0.114043 -1.395718 H -5.235084 1.064961 -1.347554 H -6.391935 0.041087 -2.238569 H -6.257598 -0.064874 -0.442243 NMA-30water-NPT-pos-1_05959 FINAL SINGLE POINT ENERGY -248.227016898335 Magnitude (Debye) : 4.23042 C -2.738321 -2.175634 -1.058183 H -2.562280 -2.486696 -0.008140 H -1.745164 -1.951263 -1.528371 H -3.162711 -2.913551 -1.726376 C -3.498202 -0.844338 -1.100262 O -3.118206 0.281873 -0.749646 N -4.768882 -0.957053 -1.394840 H -5.129627 -1.830796 -1.749715 C -5.737377 0.111687 -1.392725 H -5.248350 1.082743 -1.347263 H -6.400762 0.030216 -2.231320 H -6.246873 -0.059639 -0.438125 NMA-30water-NPT-pos-1_05960 FINAL SINGLE POINT ENERGY -248.227137742660 Magnitude (Debye) : 4.21318 C -2.731089 -2.173353 -1.058571 H -2.581520 -2.471308 -0.011996 H -1.742210 -1.960569 -1.540486 H -3.165090 -2.908036 -1.732196 C -3.500272 -0.837619 -1.090676 O -3.123146 0.283009 -0.744415 N -4.761445 -0.951236 -1.398584 H -5.122268 -1.843798 -1.737394 C -5.735595 0.109306 -1.388589 H -5.261462 1.099767 -1.348081 H -6.411664 0.018428 -2.226426 H -6.241167 -0.050504 -0.436114 NMA-30water-NPT-pos-1_05961 FINAL SINGLE POINT ENERGY -248.227506253231 Magnitude (Debye) : 4.18309 C -2.722864 -2.169811 -1.059593 H -2.602616 -2.457005 -0.021009 H -1.744238 -1.971983 -1.545927 H -3.171271 -2.902582 -1.731529 C -3.502161 -0.830736 -1.080321 O -3.127116 0.284071 -0.738969 N -4.755000 -0.946751 -1.403571 H -5.113711 -1.854505 -1.722716 C -5.733536 0.107188 -1.383590 H -5.275128 1.112803 -1.350500 H -6.422945 0.006108 -2.221970 H -6.240864 -0.038445 -0.434672 NMA-30water-NPT-pos-1_05962 FINAL SINGLE POINT ENERGY -248.228185945710 Magnitude (Debye) : 4.14230 C -2.714108 -2.164984 -1.061495 H -2.623949 -2.445444 -0.031289 H -1.749125 -1.984520 -1.545080 H -3.180820 -2.896554 -1.723909 C -3.503695 -0.824010 -1.069407 O -3.130033 0.285325 -0.733202 N -4.749793 -0.943790 -1.409820 H -5.103555 -1.860512 -1.705344 C -5.731391 0.105510 -1.378054 H -5.289498 1.119749 -1.354870 H -6.432724 -0.006260 -2.215861 H -6.245928 -0.024543 -0.432489 NMA-30water-NPT-pos-1_05963 FINAL SINGLE POINT ENERGY -248.229122081736 Magnitude (Debye) : 4.09583 C -2.705407 -2.158889 -1.064383 H -2.644113 -2.438061 -0.038737 H -1.753148 -1.996973 -1.539483 H -3.193395 -2.889730 -1.709716 C -3.504795 -0.817752 -1.058170 O -3.131856 0.287023 -0.727021 N -4.745960 -0.942356 -1.417254 H -5.092354 -1.861702 -1.685814 C -5.729443 0.104310 -1.372249 H -5.304072 1.120070 -1.361379 H -6.439588 -0.018198 -2.206591 H -6.255694 -0.009862 -0.428931 NMA-30water-NPT-pos-1_05964 FINAL SINGLE POINT ENERGY -248.230174057632 Magnitude (Debye) : 4.05074 C -2.697375 -2.151591 -1.068120 H -2.662031 -2.435594 -0.040757 H -1.751843 -2.008175 -1.531390 H -3.208716 -2.882306 -1.690144 C -3.505463 -0.812233 -1.046861 O -3.132575 0.289382 -0.720350 N -4.743494 -0.942259 -1.425707 H -5.081535 -1.860251 -1.665327 C -5.728006 0.103485 -1.366321 H -5.317744 1.114871 -1.370049 H -6.442984 -0.029331 -2.193671 H -6.268794 0.004624 -0.424214 NMA-30water-NPT-pos-1_05965 FINAL SINGLE POINT ENERGY -248.231173263449 Magnitude (Debye) : 4.01385 C -2.690521 -2.143194 -1.072313 H -2.676881 -2.437770 -0.037430 H -1.741656 -2.017347 -1.522895 H -3.226432 -2.874736 -1.666978 C -3.505749 -0.807653 -1.035724 O -3.132212 0.292550 -0.713136 N -4.742250 -0.943157 -1.434949 H -5.073031 -1.859920 -1.645343 C -5.727360 0.102814 -1.360290 H -5.328985 1.106629 -1.380764 H -6.443365 -0.039448 -2.177756 H -6.283301 0.018063 -0.419180 NMA-30water-NPT-pos-1_05966 FINAL SINGLE POINT ENERGY -248.231966962362 Magnitude (Debye) : 3.99026 C -2.685099 -2.133832 -1.076446 H -2.687928 -2.443367 -0.031256 H -1.721875 -2.024325 -1.514946 H -3.245934 -2.867455 -1.642239 C -3.505710 -0.804110 -1.024978 O -3.130805 0.296590 -0.705351 N -4.741975 -0.944673 -1.444724 H -5.068608 -1.864427 -1.627030 C -5.727678 0.102025 -1.354076 H -5.336159 1.098481 -1.393303 H -6.442088 -0.048524 -2.160500 H -6.297048 0.029745 -0.414816 NMA-30water-NPT-pos-1_05967 FINAL SINGLE POINT ENERGY -248.232358802708 Magnitude (Debye) : 3.98107 C -2.681051 -2.123655 -1.080050 H -2.694465 -2.450618 -0.025748 H -1.695415 -2.029479 -1.507040 H -3.266198 -2.860612 -1.617831 C -3.505384 -0.801581 -1.014803 O -3.128409 0.301463 -0.696996 N -4.742383 -0.946550 -1.454795 H -5.069068 -1.875324 -1.610820 C -5.728979 0.100886 -1.347567 H -5.337994 1.093081 -1.407342 H -6.441082 -0.056679 -2.144144 H -6.308019 0.039123 -0.411758 NMA-30water-NPT-pos-1_05968 FINAL SINGLE POINT ENERGY -248.232079527333 Magnitude (Debye) : 3.98328 C -2.678107 -2.112845 -1.082793 H -2.695903 -2.457690 -0.023950 H -1.667648 -2.033339 -1.497862 H -3.285772 -2.853936 -1.595329 C -3.504784 -0.799921 -1.005333 O -3.125103 0.307029 -0.688103 N -4.743222 -0.948743 -1.464956 H -5.073877 -1.890862 -1.596407 C -5.731132 0.099294 -1.340700 H -5.334072 1.091425 -1.422420 H -6.442292 -0.064057 -2.130863 H -6.314698 0.045847 -0.409956 NMA-30water-NPT-pos-1_05969 FINAL SINGLE POINT ENERGY -248.231244175113 Magnitude (Debye) : 3.99158 C -2.675949 -2.101619 -1.084486 H -2.691918 -2.463063 -0.027550 H -1.644268 -2.036255 -1.486252 H -3.302940 -2.846806 -1.575927 C -3.503914 -0.798877 -0.996661 O -3.120997 0.313066 -0.678737 N -4.744297 -0.951366 -1.475026 H -5.081516 -1.906914 -1.583167 C -5.733908 0.097307 -1.333547 H -5.325067 1.092370 -1.437864 H -6.447000 -0.070669 -2.121979 H -6.316309 0.049767 -0.408561 NMA-30water-NPT-pos-1_05970 FINAL SINGLE POINT ENERGY -248.230264207303 Magnitude (Debye) : 4.00061 C -2.674335 -2.090215 -1.085057 H -2.682539 -2.465762 -0.036560 H -1.629571 -2.038225 -1.471832 H -3.316029 -2.838499 -1.560526 C -3.502793 -0.798123 -0.988848 O -3.116239 0.319299 -0.668992 N -4.745463 -0.954553 -1.484834 H -5.090228 -1.919087 -1.570609 C -5.737063 0.095083 -1.326358 H -5.312562 1.093228 -1.452780 H -6.455339 -0.076276 -2.117409 H -6.312872 0.050908 -0.406046 NMA-30water-NPT-pos-1_05971 FINAL SINGLE POINT ENERGY -248.229570449992 Magnitude (Debye) : 4.00625 C -2.673154 -2.078857 -1.084524 H -2.668174 -2.465472 -0.049361 H -1.625589 -2.038901 -1.455195 H -3.323738 -2.828478 -1.549842 C -3.501464 -0.797293 -0.981932 O -3.111008 0.325429 -0.658982 N -4.746611 -0.958343 -1.494210 H -5.098638 -1.924485 -1.558547 C -5.740401 0.092789 -1.319536 H -5.298572 1.091002 -1.466146 H -6.466318 -0.080418 -2.115674 H -6.305046 0.049429 -0.400553 NMA-30water-NPT-pos-1_05972 FINAL SINGLE POINT ENERGY -248.229300718858 Magnitude (Debye) : 4.00596 C -2.672431 -2.067728 -1.082968 H -2.649576 -2.462540 -0.063031 H -1.631800 -2.037652 -1.437849 H -3.325381 -2.816617 -1.544456 C -3.500000 -0.796031 -0.975934 O -3.105504 0.331166 -0.648830 N -4.747648 -0.962624 -1.502995 H -5.106074 -1.922548 -1.547069 C -5.743804 0.090522 -1.313524 H -5.285022 1.083508 -1.476987 H -6.478324 -0.082570 -2.114461 H -6.293748 0.045575 -0.390476 NMA-30water-NPT-pos-1_05973 FINAL SINGLE POINT ENERGY -248.229200942662 Magnitude (Debye) : 3.99888 C -2.672318 -2.056950 -1.080493 H -2.627765 -2.457817 -0.074013 H -1.645165 -2.033666 -1.422048 H -3.320988 -2.803291 -1.544803 C -3.498494 -0.794023 -0.970857 O -3.099928 0.336253 -0.638660 N -4.748480 -0.967127 -1.511047 H -5.112638 -1.915152 -1.536404 C -5.747230 0.088270 -1.308674 H -5.273346 1.070043 -1.484547 H -6.489788 -0.082331 -2.111401 H -6.279685 0.039647 -0.375119 NMA-30water-NPT-pos-1_05974 FINAL SINGLE POINT ENERGY -248.229065828506 Magnitude (Debye) : 3.98542 C -2.673047 -2.046591 -1.077160 H -2.603929 -2.452305 -0.079161 H -1.660669 -2.026046 -1.410459 H -3.311238 -2.789327 -1.551101 C -3.497050 -0.791031 -0.966694 O -3.094458 0.340486 -0.628586 N -4.749004 -0.971459 -1.518251 H -5.119067 -1.906079 -1.526767 C -5.750687 0.085915 -1.305141 H -5.264231 1.051602 -1.488410 H -6.499699 -0.079572 -2.104713 H -6.263027 0.031986 -0.355129 NMA-30water-NPT-pos-1_05975 FINAL SINGLE POINT ENERGY -248.229151368042 Magnitude (Debye) : 3.96706 C -2.674825 -2.036695 -1.072942 H -2.579351 -2.446686 -0.076921 H -1.672721 -2.013928 -1.405571 H -3.297254 -2.775806 -1.563252 C -3.495756 -0.786903 -0.963421 O -3.089237 0.343717 -0.618702 N -4.749098 -0.975199 -1.524519 H -5.126277 -1.899725 -1.518240 C -5.754189 0.083248 -1.302839 H -5.257516 1.030726 -1.488554 H -6.507876 -0.074502 -2.093593 H -6.243431 0.022973 -0.332441 NMA-30water-NPT-pos-1_05976 FINAL SINGLE POINT ENERGY -248.229830363020 Magnitude (Debye) : 3.94523 C -2.677663 -2.027315 -1.067739 H -2.555355 -2.441005 -0.068005 H -1.677485 -1.996583 -1.408854 H -3.280273 -2.763757 -1.580726 C -3.494681 -0.781587 -0.960994 O -3.084349 0.345868 -0.609080 N -4.748665 -0.978026 -1.529797 H -5.134650 -1.899171 -1.510746 C -5.757691 0.080014 -1.301470 H -5.252319 1.010979 -1.485302 H -6.515040 -0.067652 -2.078352 H -6.220382 0.013015 -0.309695 NMA-30water-NPT-pos-1_05977 FINAL SINGLE POINT ENERGY -248.230850983599 Magnitude (Debye) : 3.92018 C -2.681248 -2.018531 -1.061470 H -2.533251 -2.434721 -0.055085 H -1.674859 -1.973563 -1.420053 H -3.261304 -2.753804 -1.602465 C -3.493868 -0.775125 -0.959360 O -3.079836 0.346924 -0.599767 N -4.747672 -0.979831 -1.534060 H -5.143405 -1.904621 -1.504130 C -5.761048 0.075986 -1.300616 H -5.247464 0.995971 -1.479174 H -6.522693 -0.059796 -2.060306 H -6.193622 0.002520 -0.289458 NMA-30water-NPT-pos-1_05978 FINAL SINGLE POINT ENERGY -248.231545644697 Magnitude (Debye) : 3.89136 C -2.685002 -2.010437 -1.054175 H -2.514213 -2.427077 -0.041718 H -1.668421 -1.944845 -1.437159 H -3.240915 -2.745907 -1.626814 C -3.493355 -0.767658 -0.958462 O -3.075706 0.346934 -0.590789 N -4.746181 -0.980721 -1.537313 H -5.150631 -1.913468 -1.498293 C -5.764002 0.071054 -1.299844 H -5.242174 0.988123 -1.470673 H -6.532738 -0.051799 -2.041361 H -6.163454 -0.008143 -0.273549 NMA-30water-NPT-pos-1_05979 FINAL SINGLE POINT ENERGY -248.231673295505 Magnitude (Debye) : 3.85811 C -2.688280 -2.003119 -1.046058 H -2.499134 -2.417519 -0.031138 H -1.663394 -1.910914 -1.457097 H -3.219268 -2.739367 -1.651605 C -3.493193 -0.759416 -0.958248 O -3.071954 0.346009 -0.582150 N -4.744314 -0.980903 -1.539594 H -5.154007 -1.921893 -1.493239 C -5.766228 0.065291 -1.298830 H -5.236672 0.987741 -1.460149 H -6.546804 -0.044432 -2.023306 H -6.130848 -0.018676 -0.262645 NMA-30water-NPT-pos-1_05980 FINAL SINGLE POINT ENERGY -248.231530203615 Magnitude (Debye) : 3.82064 C -2.690566 -1.996611 -1.037465 H -2.488485 -2.405970 -0.025388 H -1.664410 -1.872696 -1.476607 H -3.196367 -2.733120 -1.674419 C -3.493448 -0.750711 -0.958678 O -3.068578 0.344310 -0.573842 N -4.742212 -0.980566 -1.540973 H -5.151655 -1.926673 -1.489041 C -5.767429 0.058937 -1.297433 H -5.232243 0.993010 -1.447844 H -6.565431 -0.038229 -2.007032 H -6.097361 -0.028890 -0.256171 NMA-30water-NPT-pos-1_05981 FINAL SINGLE POINT ENERGY -248.231434977556 Magnitude (Debye) : 3.78103 C -2.691565 -1.990865 -1.028842 H -2.482227 -2.392951 -0.024861 H -1.674237 -1.831379 -1.492899 H -3.172369 -2.726191 -1.692993 C -3.494204 -0.741919 -0.959724 O -3.065579 0.342040 -0.565844 N -4.739985 -0.979792 -1.541556 H -5.142689 -1.926306 -1.485780 C -5.767440 0.052324 -1.295706 H -5.230723 1.000899 -1.434067 H -6.587579 -0.033472 -1.992143 H -6.064914 -0.038716 -0.252478 NMA-30water-NPT-pos-1_05982 FINAL SINGLE POINT ENERGY -248.231349792210 Magnitude (Debye) : 3.74327 C -2.691208 -1.985736 -1.020672 H -2.479784 -2.379553 -0.028201 H -1.693354 -1.788206 -1.504024 H -3.147792 -2.718100 -1.705649 C -3.495552 -0.733450 -0.961368 O -3.062962 0.339429 -0.558126 N -4.737689 -0.978538 -1.541474 H -5.127396 -1.921422 -1.483495 C -5.766279 0.045783 -1.293824 H -5.233786 1.008332 -1.419330 H -6.610846 -0.030298 -1.977236 H -6.035496 -0.048189 -0.249337 NMA-30water-NPT-pos-1_05983 FINAL SINGLE POINT ENERGY -248.231007835276 Magnitude (Debye) : 3.71378 C -2.689633 -1.980983 -1.013408 H -2.480118 -2.367273 -0.032597 H -1.719973 -1.744267 -1.509079 H -3.123577 -2.709113 -1.711603 C -3.497567 -0.725716 -0.963586 O -3.060735 0.336712 -0.550651 N -4.735315 -0.976635 -1.540870 H -5.107132 -1.914640 -1.482165 C -5.764132 0.039585 -1.291957 H -5.242399 1.013066 -1.404378 H -6.632264 -0.028846 -1.960654 H -6.010827 -0.057400 -0.244678 NMA-30water-NPT-pos-1_05984 FINAL SINGLE POINT ENERGY -248.230297942143 Magnitude (Debye) : 3.70088 C -2.687122 -1.976311 -1.007380 H -2.481953 -2.357646 -0.034613 H -1.750283 -1.700314 -1.508283 H -3.100983 -2.700274 -1.711107 C -3.500290 -0.719081 -0.966337 O -3.058894 0.334106 -0.543383 N -4.732789 -0.973850 -1.539893 H -5.083897 -1.909761 -1.481737 C -5.761271 0.033892 -1.290150 H -5.256575 1.014149 -1.390097 H -6.649200 -0.029341 -1.941204 H -5.992086 -0.066422 -0.237360 NMA-30water-NPT-pos-1_05985 FINAL SINGLE POINT ENERGY -248.229422264040 Magnitude (Debye) : 3.71224 C -2.684033 -1.971440 -1.002692 H -2.484120 -2.351703 -0.031548 H -1.779043 -1.656668 -1.502859 H -3.081372 -2.693225 -1.705357 C -3.503693 -0.713823 -0.969539 O -3.057422 0.331784 -0.536286 N -4.730011 -0.969993 -1.538672 H -5.059632 -1.910173 -1.482213 C -5.757982 0.028752 -1.288259 H -5.275351 1.012039 -1.377394 H -6.660022 -0.032122 -1.918598 H -5.979776 -0.075254 -0.227584 NMA-30water-NPT-pos-1_05986 FINAL SINGLE POINT ENERGY -248.228583304569 Magnitude (Debye) : 3.75104 C -2.680696 -1.966171 -0.999180 H -2.485895 -2.349467 -0.022767 H -1.800763 -1.613372 -1.494558 H -3.065886 -2.689786 -1.696140 C -3.507670 -0.710096 -0.973061 O -3.056293 0.329859 -0.529336 N -4.726910 -0.965048 -1.537314 H -5.035530 -1.916954 -1.483751 C -5.754509 0.024101 -1.285969 H -5.296984 1.008441 -1.367069 H -6.664461 -0.037618 -1.893584 H -5.973764 -0.083802 -0.216712 NMA-30water-NPT-pos-1_05987 FINAL SINGLE POINT ENERGY -248.227744108477 Magnitude (Debye) : 3.81366 C -2.677310 -1.960421 -0.996498 H -2.487098 -2.349856 -0.010072 H -1.811406 -1.570725 -1.484800 H -3.055088 -2.691345 -1.685247 C -3.512031 -0.707921 -0.976721 O -3.055491 0.328373 -0.522527 N -4.723487 -0.959244 -1.535907 H -5.011867 -1.928030 -1.486687 C -5.751029 0.019806 -1.282871 H -5.319330 1.005823 -1.359714 H -6.663683 -0.046302 -1.867860 H -5.973413 -0.091903 -0.206626 NMA-30water-NPT-pos-1_05988 FINAL SINGLE POINT ENERGY -248.226799932076 Magnitude (Debye) : 3.89074 C -2.673886 -1.954197 -0.994309 H -2.487936 -2.351083 0.003197 H -1.809848 -1.529970 -1.473895 H -3.048691 -2.698228 -1.673871 C -3.516518 -0.707190 -0.980294 O -3.055023 0.327303 -0.515873 N -4.719811 -0.952983 -1.534531 H -4.988493 -1.939198 -1.491461 C -5.747655 0.015732 -1.278560 H -5.340391 1.006546 -1.355645 H -6.660018 -0.058633 -1.843777 H -5.977769 -0.099366 -0.199002 NMA-30water-NPT-pos-1_05989 FINAL SINGLE POINT ENERGY -248.225834418688 Magnitude (Debye) : 3.97080 C -2.670277 -1.947561 -0.992437 H -2.488742 -2.351264 0.013600 H -1.798002 -1.493530 -1.460981 H -3.045534 -2.709400 -1.662290 C -3.520816 -0.707685 -0.983531 O -3.054933 0.326580 -0.509412 N -4.715992 -0.946695 -1.533267 H -4.965467 -1.946124 -1.498490 C -5.744456 0.011827 -1.272742 H -5.358844 1.011824 -1.354877 H -6.656239 -0.074960 -1.823808 H -5.985721 -0.106015 -0.194775 NMA-30water-NPT-pos-1_05990 FINAL SINGLE POINT ENERGY -248.225203695797 Magnitude (Debye) : 4.04384 C -2.666280 -1.940614 -0.990883 H -2.489791 -2.348920 0.018748 H -1.779592 -1.464467 -1.444737 H -3.043878 -2.722712 -1.650064 C -3.524582 -0.709118 -0.986186 O -3.055295 0.326098 -0.503194 N -4.712157 -0.940716 -1.532203 H -4.943388 -1.945994 -1.508099 C -5.741520 0.008169 -1.265306 H -5.374326 1.021036 -1.357132 H -6.654458 -0.095398 -1.809860 H -5.996161 -0.111725 -0.193875 NMA-30water-NPT-pos-1_05991 FINAL SINGLE POINT ENERGY -248.225097576766 Magnitude (Debye) : 4.10312 C -2.661735 -1.933488 -0.989763 H -2.491219 -2.343244 0.017891 H -1.758572 -1.445563 -1.424204 H -3.041863 -2.735559 -1.636556 C -3.527473 -0.711161 -0.988031 O -3.056204 0.325747 -0.497275 N -4.708439 -0.935221 -1.531423 H -4.923404 -1.938346 -1.520519 C -5.739020 0.004943 -1.256376 H -5.387310 1.031885 -1.361883 H -6.655135 -0.119679 -1.802674 H -6.008112 -0.116448 -0.195233 NMA-30water-NPT-pos-1_05992 FINAL SINGLE POINT ENERGY -248.225479494990 Magnitude (Debye) : 4.14646 C -2.656566 -1.926330 -0.989229 H -2.493009 -2.334200 0.012050 H -1.738009 -1.438587 -1.399248 H -3.037938 -2.745621 -1.621464 C -3.529178 -0.713487 -0.988886 O -3.057754 0.325421 -0.491704 N -4.704952 -0.930198 -1.530990 H -4.907032 -1.925196 -1.535926 C -5.737237 0.002355 -1.246289 H -5.398707 1.041305 -1.368421 H -6.656848 -0.147064 -1.801654 H -6.020812 -0.120227 -0.197017 NMA-30water-NPT-pos-1_05993 FINAL SINGLE POINT ENERGY -248.226215665797 Magnitude (Debye) : 4.17548 C -2.650787 -1.919278 -0.989418 H -2.495033 -2.322460 0.003804 H -1.719523 -1.443947 -1.370659 H -3.031121 -2.751403 -1.605134 C -3.529445 -0.715802 -0.988629 O -3.060012 0.325037 -0.486513 N -4.701771 -0.925480 -1.530934 H -4.895863 -1.910493 -1.554494 C -5.736488 0.000545 -1.235516 H -5.409433 1.046552 -1.375946 H -6.657007 -0.176379 -1.805193 H -6.033704 -0.123168 -0.197101 NMA-30water-NPT-pos-1_05994 FINAL SINGLE POINT ENERGY -248.227382620200 Magnitude (Debye) : 4.19376 C -2.644479 -1.912443 -0.990398 H -2.497160 -2.309198 -0.003314 H -1.703073 -1.460630 -1.340044 H -3.021110 -2.752515 -1.588630 C -3.528096 -0.717862 -0.987212 O -3.063000 0.324539 -0.481710 N -4.698911 -0.920825 -1.531227 H -4.891165 -1.898691 -1.576408 C -5.737035 -0.000477 -1.224536 H -5.420119 1.046015 -1.383666 H -6.652990 -0.206190 -1.811251 H -6.046317 -0.125398 -0.193692 NMA-30water-NPT-pos-1_05995 FINAL SINGLE POINT ENERGY -248.229051075689 Magnitude (Debye) : 4.20381 C -2.637767 -1.905923 -0.992114 H -2.499417 -2.295684 -0.005858 H -1.687018 -1.486385 -1.309557 H -3.008261 -2.749716 -1.573592 C -3.525040 -0.719494 -0.984662 O -3.066686 0.323907 -0.477276 N -4.696339 -0.916072 -1.531797 H -4.893443 -1.892607 -1.601766 C -5.739015 -0.000845 -1.213734 H -5.430978 1.039632 -1.390896 H -6.643080 -0.235034 -1.817884 H -6.058115 -0.126998 -0.185938 NMA-30water-NPT-pos-1_05996 FINAL SINGLE POINT ENERGY -248.230916572150 Magnitude (Debye) : 4.20489 C -2.630791 -1.899819 -0.994347 H -2.502136 -2.282817 -0.001757 H -1.668624 -1.518198 -1.281493 H -2.993474 -2.744706 -1.561942 C -3.520290 -0.720605 -0.981091 O -3.070996 0.323162 -0.473169 N -4.694005 -0.911255 -1.532544 H -4.902139 -1.891755 -1.630338 C -5.742441 -0.000822 -1.203332 H -5.441817 1.028940 -1.397154 H -6.626993 -0.261638 -1.823614 H -6.068402 -0.127974 -0.174222 NMA-30water-NPT-pos-1_05997 FINAL SINGLE POINT ENERGY -248.232429946199 Magnitude (Debye) : 4.19358 C -2.623639 -1.894255 -0.996728 H -2.505965 -2.270840 0.008813 H -1.645239 -1.553042 -1.257720 H -2.977953 -2.739627 -1.555445 C -3.513972 -0.721180 -0.976688 O -3.075833 0.322367 -0.469321 N -4.691868 -0.906603 -1.533376 H -4.915708 -1.892622 -1.661359 C -5.747213 -0.000760 -1.193392 H -5.452151 1.016763 -1.402204 H -6.606013 -0.285096 -1.827656 H -6.076369 -0.128263 -0.159986 NMA-30water-NPT-pos-1_05998 FINAL SINGLE POINT ENERGY -248.233269054833 Magnitude (Debye) : 4.16694 C -2.616273 -1.889378 -0.998835 H -2.511686 -2.259436 0.023526 H -1.615890 -1.588617 -1.239189 H -2.962858 -2.736296 -1.555211 C -3.506320 -0.721286 -0.971715 O -3.081096 0.321634 -0.465646 N -4.689902 -0.902408 -1.534216 H -4.932038 -1.890614 -1.693579 C -5.753141 -0.001011 -1.183857 H -5.461419 1.006453 -1.406002 H -6.582829 -0.304977 -1.829999 H -6.081270 -0.127801 -0.145189 NMA-30water-NPT-pos-1_05999 FINAL SINGLE POINT ENERGY -248.233473770940 Magnitude (Debye) : 4.12517 C -2.608504 -1.885364 -1.000330 H -2.519940 -2.248126 0.038889 H -1.582283 -1.623591 -1.225810 H -2.948967 -2.735431 -1.561282 C -3.497656 -0.721052 -0.966492 O -3.086691 0.321113 -0.462043 N -4.688080 -0.898889 -1.534995 H -4.948984 -1.882117 -1.725574 C -5.759952 -0.001837 -1.174626 H -5.469284 1.000778 -1.408520 H -6.561058 -0.321323 -1.831306 H -6.082621 -0.126590 -0.131661 NMA-30water-NPT-pos-1_06000 FINAL SINGLE POINT ENERGY -248.233179962947 Magnitude (Debye) : 4.07230 C -2.600051 -1.882435 -1.001034 H -2.531009 -2.236673 0.051450 H -1.548306 -1.657268 -1.216754 H -2.936530 -2.736324 -1.572539 C -3.488366 -0.720655 -0.961375 O -3.092535 0.320982 -0.458400 N -4.686370 -0.896113 -1.535636 H -4.964789 -1.865684 -1.756138 C -5.767311 -0.003322 -1.165642 H -5.475897 1.000842 -1.409523 H -6.544455 -0.334493 -1.832545 H -6.080339 -0.124750 -0.120587 NMA-30water-NPT-pos-1_06001 FINAL SINGLE POINT ENERGY -248.232582178625 Magnitude (Debye) : 4.01541 C -2.590667 -1.880842 -1.000949 H -2.544750 -2.225321 0.058714 H -1.518443 -1.689066 -1.210917 H -2.925379 -2.737176 -1.587013 C -3.478854 -0.720290 -0.956730 O -3.098552 0.321419 -0.454605 N -4.684719 -0.893971 -1.536042 H -4.978344 -1.842409 -1.784606 C -5.774872 -0.005370 -1.156966 H -5.481972 1.005714 -1.408471 H -6.535925 -0.344848 -1.834369 H -6.074787 -0.122543 -0.112227 NMA-30water-NPT-pos-1_06002 FINAL SINGLE POINT ENERGY -248.231803169979 Magnitude (Debye) : 3.96331 C -2.580225 -1.880794 -1.000212 H -2.560631 -2.214848 0.059640 H -1.496239 -1.718231 -1.207253 H -2.915191 -2.735888 -1.602461 C -3.469497 -0.720137 -0.952895 O -3.104666 0.322581 -0.450556 N -4.683040 -0.892198 -1.536081 H -4.989285 -1.815674 -1.811040 C -5.782323 -0.007778 -1.148803 H -5.488570 1.012978 -1.404634 H -6.536719 -0.352432 -1.836514 H -6.066695 -0.120361 -0.105892 NMA-30water-NPT-pos-1_06003 FINAL SINGLE POINT ENERGY -248.231098550087 Magnitude (Debye) : 3.92514 C -2.568753 -1.882391 -0.999050 H -2.577851 -2.206499 0.054797 H -1.483366 -1.743814 -1.204940 H -2.905731 -2.730836 -1.616936 C -3.460593 -0.720321 -0.950154 O -3.110793 0.324568 -0.446172 N -4.681206 -0.890431 -1.535595 H -4.997868 -1.790224 -1.836197 C -5.789418 -0.010337 -1.141466 H -5.496722 1.019814 -1.397363 H -6.546218 -0.356881 -1.837608 H -6.056994 -0.118683 -0.100199 NMA-30water-NPT-pos-1_06004 FINAL SINGLE POINT ENERGY -248.230727936748 Magnitude (Debye) : 3.90836 C -2.556437 -1.885578 -0.997724 H -2.595493 -2.201822 0.046201 H -1.479274 -1.764765 -1.203437 H -2.897004 -2.721376 -1.629210 C -3.452341 -0.720883 -0.948704 O -3.116844 0.327402 -0.441405 N -4.679081 -0.888336 -1.534432 H -5.004508 -1.770466 -1.861083 C -5.795971 -0.012902 -1.135273 H -5.507111 1.023979 -1.386332 H -6.562393 -0.357634 -1.835580 H -6.046601 -0.118009 -0.093603 NMA-30water-NPT-pos-1_06005 FINAL SINGLE POINT ENERGY -248.230824891898 Magnitude (Debye) : 3.91639 C -2.543620 -1.890151 -0.996472 H -2.612686 -2.202414 0.036758 H -1.481209 -1.780054 -1.202513 H -2.889305 -2.708022 -1.638982 C -3.444840 -0.721768 -0.948638 O -3.122736 0.331020 -0.436251 N -4.676583 -0.885753 -1.532513 H -5.009092 -1.758478 -1.886194 C -5.801861 -0.015415 -1.130430 H -5.519907 1.024401 -1.371673 H -6.582619 -0.354291 -1.828390 H -6.036218 -0.118787 -0.085061 NMA-30water-NPT-pos-1_06006 FINAL SINGLE POINT ENERGY -248.231076481726 Magnitude (Debye) : 3.94706 C -2.530773 -1.895798 -0.995441 H -2.628674 -2.209583 0.029300 H -1.484668 -1.788813 -1.202212 H -2.883186 -2.692343 -1.646899 C -3.438117 -0.722832 -0.949946 O -3.128408 0.335283 -0.430746 N -4.673739 -0.882763 -1.529876 H -5.010608 -1.753112 -1.910926 C -5.807024 -0.017908 -1.126940 H -5.534747 1.021387 -1.353987 H -6.604426 -0.346899 -1.814682 H -6.026235 -0.121350 -0.074548 NMA-30water-NPT-pos-1_06007 FINAL SINGLE POINT ENERGY -248.231294662176 Magnitude (Debye) : 3.99366 C -2.518430 -1.902169 -0.994632 H -2.642761 -2.223986 0.025454 H -1.484557 -1.790473 -1.202695 H -2.879300 -2.676570 -1.654335 C -3.432158 -0.723869 -0.952517 O -3.133829 0.339995 -0.424967 N -4.670665 -0.879627 -1.526672 H -5.007490 -1.750986 -1.933721 C -5.811446 -0.020476 -1.124595 H -5.550833 1.016500 -1.334247 H -6.626018 -0.336082 -1.794172 H -6.016749 -0.125893 -0.063128 NMA-30water-NPT-pos-1_06008 FINAL SINGLE POINT ENERGY -248.231631827603 Magnitude (Debye) : 4.04726 C -2.507057 -1.908942 -0.993913 H -2.654183 -2.245400 0.024951 H -1.477135 -1.784953 -1.203942 H -2.878124 -2.662951 -1.662919 C -3.426937 -0.724638 -0.956164 O -3.138994 0.344928 -0.419014 N -4.667518 -0.876639 -1.523108 H -4.998388 -1.748422 -1.952814 C -5.815129 -0.023245 -1.123017 H -5.567108 1.012098 -1.313612 H -6.646521 -0.323014 -1.767729 H -6.007685 -0.132479 -0.052520 NMA-30water-NPT-pos-1_06009 FINAL SINGLE POINT ENERGY -248.232160593810 Magnitude (Debye) : 4.09943 C -2.496924 -1.915874 -0.993114 H -2.662046 -2.272770 0.025832 H -1.461898 -1.772841 -1.205445 H -2.879595 -2.652995 -1.673873 C -3.422429 -0.724897 -0.960641 O -3.143919 0.349843 -0.413006 N -4.664439 -0.874023 -1.519382 H -4.982778 -1.742981 -1.966998 C -5.818065 -0.026314 -1.121761 H -5.582513 1.010519 -1.293192 H -6.665994 -0.309262 -1.737209 H -5.998925 -0.141059 -0.044421 NMA-30water-NPT-pos-1_06010 FINAL SINGLE POINT ENERGY -248.232453082877 Magnitude (Debye) : 4.14372 C -2.488071 -1.922807 -0.992145 H -2.665440 -2.304479 0.025363 H -1.441929 -1.755480 -1.206195 H -2.882859 -2.646944 -1.687467 C -3.418614 -0.724427 -0.965668 O -3.148621 0.354517 -0.407062 N -4.661514 -0.871872 -1.515639 H -4.961198 -1.734179 -1.976091 C -5.820208 -0.029693 -1.120408 H -5.596232 1.013118 -1.273841 H -6.685132 -0.296533 -1.705053 H -5.990396 -0.151491 -0.039912 NMA-30water-NPT-pos-1_06011 FINAL SINGLE POINT ENERGY -248.232049632385 Magnitude (Debye) : 4.17705 C -2.480393 -1.929646 -0.991052 H -2.663642 -2.338714 0.021064 H -1.422361 -1.734797 -1.205019 H -2.886320 -2.643796 -1.702905 C -3.415463 -0.723052 -0.970946 O -3.153106 0.358747 -0.401299 N -4.658757 -0.870137 -1.511953 H -4.935149 -1.723543 -1.981077 C -5.821478 -0.033274 -1.118643 H -5.607834 1.019602 -1.256076 H -6.704660 -0.286345 -1.673702 H -5.982090 -0.163562 -0.039105 NMA-30water-NPT-pos-1_06012 FINAL SINGLE POINT ENERGY -248.230934788196 Magnitude (Debye) : 4.19975 C -2.473765 -1.936308 -0.989994 H -2.656310 -2.373774 0.011443 H -1.408215 -1.712922 -1.201001 H -2.887994 -2.641831 -1.718731 C -3.412921 -0.720650 -0.976170 O -3.157345 0.362363 -0.395820 N -4.656106 -0.868654 -1.508322 H -4.906737 -1.714121 -1.983882 C -5.821803 -0.036858 -1.116302 H -5.617228 1.028100 -1.240130 H -6.724589 -0.279752 -1.645036 H -5.974052 -0.177014 -0.041087 NMA-30water-NPT-pos-1_06013 FINAL SINGLE POINT ENERGY -248.229617284885 Magnitude (Debye) : 4.21426 C -2.468102 -1.942674 -0.989189 H -2.643576 -2.408292 -0.003665 H -1.402885 -1.691779 -1.193741 H -2.886004 -2.639296 -1.733466 C -3.410896 -0.717163 -0.981036 O -3.161277 0.365233 -0.390712 N -4.653449 -0.867228 -1.504715 H -4.878109 -1.709254 -1.986698 C -5.821152 -0.040223 -1.113361 H -5.624500 1.035907 -1.226089 H -6.743749 -0.277221 -1.620082 H -5.966350 -0.191563 -0.044131 NMA-30water-NPT-pos-1_06014 FINAL SINGLE POINT ENERGY -248.228581637910 Magnitude (Debye) : 4.22277 C -2.463396 -1.948569 -0.988864 H -2.626066 -2.441374 -0.023086 H -1.407443 -1.672767 -1.183426 H -2.878991 -2.634938 -1.746174 C -3.409278 -0.712608 -0.985256 O -3.164816 0.367270 -0.386039 N -4.650684 -0.865755 -1.501142 H -4.850873 -1.710859 -1.990951 C -5.819570 -0.043201 -1.109892 H -5.629756 1.040455 -1.213995 H -6.759957 -0.278706 -1.599131 H -5.959064 -0.206898 -0.046176 NMA-30water-NPT-pos-1_06015 FINAL SINGLE POINT ENERGY -248.227889572466 Magnitude (Debye) : 4.22531 C -2.459722 -1.953777 -0.989208 H -2.604830 -2.472660 -0.044582 H -1.420474 -1.656529 -1.170794 H -2.866362 -2.628285 -1.756800 C -3.407963 -0.707083 -0.988580 O -3.167873 0.368444 -0.381845 N -4.647762 -0.864313 -1.497717 H -4.825867 -1.718202 -1.996513 C -5.817171 -0.045726 -1.105987 H -5.633038 1.040085 -1.203900 H -6.770725 -0.283848 -1.582088 H -5.952258 -0.222650 -0.045463 NMA-30water-NPT-pos-1_06016 FINAL SINGLE POINT ENERGY -248.227147254382 Magnitude (Debye) : 4.21977 C -2.457247 -1.958071 -0.990331 H -2.581209 -2.502209 -0.065425 H -1.438270 -1.642840 -1.157014 H -2.848354 -2.619699 -1.766258 C -3.406885 -0.700775 -0.990821 O -3.170377 0.368786 -0.378143 N -4.644693 -0.863142 -1.494649 H -4.803415 -1.728228 -2.001845 C -5.814106 -0.047855 -1.101686 H -5.634301 1.034464 -1.195871 H -6.774084 -0.292172 -1.568830 H -5.945955 -0.238328 -0.041144 NMA-30water-NPT-pos-1_06017 FINAL SINGLE POINT ENERGY -248.226331021227 Magnitude (Debye) : 4.20360 C -2.456204 -1.961257 -0.992234 H -2.556647 -2.530181 -0.083216 H -1.455546 -1.630675 -1.143449 H -2.825922 -2.610232 -1.776279 C -3.406032 -0.693962 -0.991865 O -3.172275 0.368387 -0.374920 N -4.641525 -0.862527 -1.492172 H -4.783762 -1.737163 -2.004919 C -5.810533 -0.049767 -1.096949 H -5.633435 1.024678 -1.189980 H -6.769191 -0.303246 -1.559419 H -5.940125 -0.253290 -0.033547 NMA-30water-NPT-pos-1_06018 FINAL SINGLE POINT ENERGY -248.225933484090 Magnitude (Debye) : 4.17545 C -2.456800 -1.963210 -0.994797 H -2.532523 -2.556420 -0.096690 H -1.466995 -1.618638 -1.131308 H -2.800458 -2.601271 -1.788967 C -3.405450 -0.687000 -0.991686 O -3.173541 0.367397 -0.372131 N -4.638326 -0.862684 -1.490469 H -4.767329 -1.742158 -2.004203 C -5.806579 -0.051735 -1.091663 H -5.630305 1.012990 -1.186286 H -6.756562 -0.316759 -1.554167 H -5.934709 -0.266772 -0.023990 NMA-30water-NPT-pos-1_06019 FINAL SINGLE POINT ENERGY -248.226411897911 Magnitude (Debye) : 4.13644 C -2.459075 -1.963872 -0.997839 H -2.510068 -2.580162 -0.106092 H -1.469468 -1.605752 -1.121286 H -2.773354 -2.593963 -1.806063 C -3.405223 -0.680306 -0.990344 O -3.174160 0.366008 -0.369704 N -4.635157 -0.863680 -1.489621 H -4.754727 -1.742248 -1.999245 C -5.802310 -0.054068 -1.085691 H -5.624826 1.002221 -1.184807 H -6.737942 -0.332531 -1.553581 H -5.929658 -0.277994 -0.014236 NMA-30water-NPT-pos-1_06020 FINAL SINGLE POINT ENERGY -248.227558210380 Magnitude (Debye) : 4.09079 C -2.462793 -1.963231 -1.001206 H -2.490361 -2.600108 -0.112925 H -1.463486 -1.592135 -1.113435 H -2.745617 -2.588606 -1.828117 C -3.405437 -0.674325 -0.987970 O -3.174120 0.364437 -0.367546 N -4.632055 -0.865409 -1.489585 H -4.746649 -1.738613 -1.990829 C -5.797717 -0.057021 -1.078931 H -5.617068 0.994783 -1.185477 H -6.715824 -0.350437 -1.558180 H -5.924965 -0.286302 -0.005877 NMA-30water-NPT-pos-1_06021 FINAL SINGLE POINT ENERGY -248.228658079708 Magnitude (Debye) : 4.04559 C -2.467480 -1.961305 -1.004844 H -2.474352 -2.614791 -0.119235 H -1.452777 -1.578971 -1.107339 H -2.717744 -2.584345 -1.854027 C -3.406144 -0.669500 -0.984738 O -3.173391 0.362899 -0.365557 N -4.629011 -0.867616 -1.490206 H -4.743712 -1.734256 -1.980751 C -5.792718 -0.060723 -1.071375 H -5.607366 0.991695 -1.188079 H -6.692672 -0.370236 -1.568201 H -5.920679 -0.291298 0.000148 NMA-30water-NPT-pos-1_06022 FINAL SINGLE POINT ENERGY -248.229341662578 Magnitude (Debye) : 4.00938 C -2.472559 -1.958129 -1.008818 H -2.462866 -2.623045 -0.126852 H -1.442312 -1.567826 -1.102437 H -2.689947 -2.579431 -1.881301 C -3.407334 -0.666218 -0.980839 O -3.171927 0.361582 -0.363642 N -4.625973 -0.869964 -1.491259 H -4.746306 -1.732959 -1.971171 C -5.787203 -0.065142 -1.063154 H -5.596366 0.992138 -1.192202 H -6.670132 -0.391348 -1.583238 H -5.916910 -0.292931 0.003802 NMA-30water-NPT-pos-1_06023 FINAL SINGLE POINT ENERGY -248.229810631900 Magnitude (Debye) : 3.98976 C -2.477492 -1.953749 -1.013268 H -2.456588 -2.624377 -0.136837 H -1.436357 -1.559908 -1.098225 H -2.662501 -2.571876 -1.906911 C -3.408939 -0.664785 -0.976451 O -3.169680 0.360626 -0.361729 N -4.622874 -0.872173 -1.492535 H -4.754420 -1.737538 -1.963610 C -5.781090 -0.070134 -1.054560 H -5.584942 0.993856 -1.197264 H -6.648622 -0.412712 -1.602010 H -5.913833 -0.291512 0.005967 NMA-30water-NPT-pos-1_06024 FINAL SINGLE POINT ENERGY -248.230314137318 Magnitude (Debye) : 3.99095 C -2.481869 -1.948194 -1.018362 H -2.456029 -2.619175 -0.149216 H -1.437376 -1.555643 -1.094328 H -2.635990 -2.560125 -1.928246 C -3.410845 -0.665388 -0.971723 O -3.166620 0.360105 -0.359779 N -4.619676 -0.874149 -1.493915 H -4.767473 -1.748214 -1.958077 C -5.774370 -0.075510 -1.046016 H -5.574027 0.994129 -1.202595 H -6.627561 -0.432867 -1.622429 H -5.911686 -0.287670 0.008187 NMA-30water-NPT-pos-1_06025 FINAL SINGLE POINT ENERGY -248.230801801315 Magnitude (Debye) : 4.01281 C -2.485454 -1.941468 -1.024244 H -2.461520 -2.608733 -0.162983 H -1.445622 -1.554552 -1.090483 H -2.611361 -2.543503 -1.943826 C -3.412923 -0.668081 -0.966767 O -3.162761 0.360023 -0.357789 N -4.616408 -0.876012 -1.495389 H -4.784271 -1.762420 -1.953067 C -5.767108 -0.081109 -1.037998 H -5.564416 0.990753 -1.207558 H -6.606057 -0.450233 -1.641998 H -5.910710 -0.282217 0.012140 NMA-30water-NPT-pos-1_06026 FINAL SINGLE POINT ENERGY -248.231124152764 Magnitude (Debye) : 4.05180 C -2.488202 -1.933557 -1.030998 H -2.473203 -2.595066 -0.176370 H -1.459135 -1.555303 -1.086486 H -2.589828 -2.522403 -1.953670 C -3.415044 -0.672781 -0.961665 O -3.158164 0.360312 -0.355794 N -4.613162 -0.878003 -1.497000 H -4.803209 -1.776238 -1.946450 C -5.759426 -0.086830 -1.030920 H -5.556631 0.982690 -1.211664 H -6.583626 -0.463473 -1.658353 H -5.911052 -0.275984 0.018934 NMA-30water-NPT-pos-1_06027 FINAL SINGLE POINT ENERGY -248.231219489482 Magnitude (Debye) : 4.10264 C -2.490246 -1.924457 -1.038599 H -2.491041 -2.580459 -0.187432 H -1.474081 -1.555916 -1.082128 H -2.572710 -2.498264 -1.959362 C -3.417098 -0.679270 -0.956468 O -3.152941 0.360840 -0.353861 N -4.610078 -0.880356 -1.498777 H -4.822625 -1.786263 -1.936500 C -5.751482 -0.092644 -1.025039 H -5.550846 0.970336 -1.214638 H -6.560644 -0.471781 -1.669750 H -5.912650 -0.269672 0.028525 NMA-30water-NPT-pos-1_06028 FINAL SINGLE POINT ENERGY -248.231171241532 Magnitude (Debye) : 4.15936 C -2.491830 -1.914209 -1.046884 H -2.514801 -2.566833 -0.194861 H -1.485667 -1.554204 -1.077122 H -2.561216 -2.473294 -1.963741 C -3.418993 -0.687210 -0.951212 O -3.147244 0.361424 -0.352074 N -4.607300 -0.883212 -1.500692 H -4.841136 -1.790828 -1.922511 C -5.743442 -0.098580 -1.020408 H -5.546882 0.955448 -1.216447 H -6.538475 -0.475035 -1.675369 H -5.915173 -0.263811 0.039605 NMA-30water-NPT-pos-1_06029 FINAL SINGLE POINT ENERGY -248.231169495071 Magnitude (Debye) : 4.21601 C -2.493188 -1.902929 -1.055550 H -2.543957 -2.555162 -0.198701 H -1.489813 -1.548468 -1.071076 H -2.556212 -2.449904 -1.970097 C -3.420654 -0.696163 -0.945921 O -3.141238 0.361849 -0.350534 N -4.604938 -0.886575 -1.502646 H -4.857847 -1.790436 -1.904939 C -5.735450 -0.104690 -1.016902 H -5.544250 0.940736 -1.217253 H -6.519319 -0.473810 -1.675417 H -5.918051 -0.258805 0.050056 NMA-30water-NPT-pos-1_06030 FINAL SINGLE POINT ENERGY -248.231223273367 Magnitude (Debye) : 4.26737 C -2.494392 -1.890811 -1.064238 H -2.577564 -2.545304 -0.200511 H -1.485058 -1.538228 -1.063573 H -2.558015 -2.429895 -1.980937 C -3.422003 -0.705616 -0.940609 O -3.135079 0.361880 -0.349342 N -4.603034 -0.890319 -1.504478 H -4.872438 -1.787594 -1.885207 C -5.727592 -0.110992 -1.014282 H -5.542280 0.929104 -1.217295 H -6.505795 -0.469218 -1.670965 H -5.920578 -0.255007 0.057711 NMA-30water-NPT-pos-1_06031 FINAL SINGLE POINT ENERGY -248.231126420555 Magnitude (Debye) : 4.30958 C -2.495279 -1.878122 -1.072652 H -2.614194 -2.536343 -0.202847 H -1.473392 -1.524481 -1.054362 H -2.566285 -2.413752 -1.996812 C -3.422958 -0.715006 -0.935285 O -3.128895 0.361288 -0.348594 N -4.601552 -0.894230 -1.506001 H -4.885085 -1.786056 -1.865238 C -5.719894 -0.117423 -1.012300 H -5.540304 0.922643 -1.216718 H -6.500289 -0.462584 -1.663509 H -5.922048 -0.252762 0.061065 NMA-30water-NPT-pos-1_06032 FINAL SINGLE POINT ENERGY -248.230683694549 Magnitude (Debye) : 4.34019 C -2.495534 -1.865193 -1.080641 H -2.652031 -2.527200 -0.208383 H -1.459245 -1.509261 -1.043543 H -2.580054 -2.400495 -2.016006 C -3.423440 -0.723757 -0.929955 O -3.122781 0.359872 -0.348366 N -4.600409 -0.898100 -1.507049 H -4.896117 -1.789406 -1.846745 C -5.712359 -0.123800 -1.010798 H -5.537836 0.921812 -1.215445 H -6.504135 -0.455025 -1.654315 H -5.921890 -0.252415 0.059718 NMA-30water-NPT-pos-1_06033 FINAL SINGLE POINT ENERGY -248.229891742831 Magnitude (Debye) : 4.35680 C -2.494833 -1.852392 -1.088209 H -2.689089 -2.517166 -0.219126 H -1.447511 -1.494844 -1.031585 H -2.597873 -2.388193 -2.035340 C -3.423395 -0.731319 -0.924631 O -3.116803 0.357479 -0.348705 N -4.599532 -0.901852 -1.507538 H -4.905499 -1.799383 -1.830556 C -5.705045 -0.129848 -1.009772 H -5.534647 0.925274 -1.213179 H -6.516953 -0.447109 -1.643851 H -5.919765 -0.254292 0.054503 NMA-30water-NPT-pos-1_06034 FINAL SINGLE POINT ENERGY -248.228860157317 Magnitude (Debye) : 4.35706 C -2.492968 -1.840082 -1.095452 H -2.723478 -2.506228 -0.235972 H -1.441883 -1.483105 -1.019205 H -2.618016 -2.374777 -2.051513 C -3.422815 -0.737216 -0.919351 O -3.111018 0.354024 -0.349625 N -4.598905 -0.905594 -1.507485 H -4.912516 -1.815006 -1.816396 C -5.698107 -0.135255 -1.009362 H -5.530715 0.930501 -1.209542 H -6.536536 -0.438819 -1.631689 H -5.915602 -0.258668 0.047316 NMA-30water-NPT-pos-1_06035 FINAL SINGLE POINT ENERGY -248.227854863462 Magnitude (Debye) : 4.33877 C -2.489911 -1.828580 -1.102506 H -2.753632 -2.495153 -0.258577 H -1.443947 -1.475171 -1.007176 H -2.638702 -2.358695 -2.062230 C -3.421754 -0.741084 -0.914194 O -3.105483 0.349499 -0.351102 N -4.598571 -0.909583 -1.506981 H -4.915975 -1.833228 -1.803272 C -5.691808 -0.139739 -1.009779 H -5.526114 0.934744 -1.204255 H -6.559448 -0.429808 -1.616945 H -5.909556 -0.265712 0.040603 NMA-30water-NPT-pos-1_06036 FINAL SINGLE POINT ENERGY -248.227153170061 Magnitude (Debye) : 4.30098 C -2.485827 -1.818129 -1.109496 H -2.778480 -2.485411 -0.285479 H -1.452858 -1.471299 -0.996144 H -2.658292 -2.339275 -2.066834 C -3.420324 -0.742710 -0.909283 O -3.100258 0.343982 -0.353072 N -4.598598 -0.914099 -1.506147 H -4.914777 -1.850528 -1.790107 C -5.686470 -0.143104 -1.011177 H -5.520903 0.935896 -1.197262 H -6.581995 -0.419755 -1.598923 H -5.901871 -0.275424 0.036597 NMA-30water-NPT-pos-1_06037 FINAL SINGLE POINT ENERGY -248.226847565223 Magnitude (Debye) : 4.24433 C -2.481062 -1.808891 -1.116506 H -2.797491 -2.478924 -0.314445 H -1.465409 -1.470891 -0.986481 H -2.675454 -2.316828 -2.066510 C -3.418685 -0.742061 -0.904798 O -3.095399 0.337640 -0.355432 N -4.599037 -0.919344 -1.505087 H -4.908409 -1.864332 -1.776213 C -5.682414 -0.145264 -1.013557 H -5.515063 0.933021 -1.188773 H -6.601147 -0.408609 -1.577580 H -5.892731 -0.287552 0.036507 NMA-30water-NPT-pos-1_06038 FINAL SINGLE POINT ENERGY -248.226669418622 Magnitude (Debye) : 4.17094 C -2.476089 -1.800950 -1.123549 H -2.810596 -2.477649 -0.343009 H -1.476634 -1.472689 -0.978211 H -2.689265 -2.292536 -2.064124 C -3.417015 -0.739297 -0.900963 O -3.090949 0.330730 -0.358043 N -4.599893 -0.925373 -1.503868 H -4.897163 -1.873786 -1.761470 C -5.679894 -0.146270 -1.016716 H -5.508450 0.926543 -1.179222 H -6.615130 -0.396684 -1.553711 H -5.882172 -0.301528 0.040082 NMA-30water-NPT-pos-1_06039 FINAL SINGLE POINT ENERGY -248.226490613057 Magnitude (Debye) : 4.08460 C -2.471393 -1.794329 -1.130539 H -2.817950 -2.483035 -0.369134 H -1.481290 -1.475243 -0.971108 H -2.699216 -2.268112 -2.063635 C -3.415479 -0.734769 -0.898033 O -3.086915 0.323595 -0.360736 N -4.601109 -0.932077 -1.502511 H -4.882104 -1.879940 -1.746299 C -5.679030 -0.146295 -1.020272 H -5.500780 0.918125 -1.169192 H -6.623707 -0.384639 -1.528886 H -5.870125 -0.316471 0.045785 NMA-30water-NPT-pos-1_06040 FINAL SINGLE POINT ENERGY -248.226463507151 Magnitude (Debye) : 3.99161 C -2.467305 -1.789005 -1.137305 H -2.819653 -2.495537 -0.391775 H -1.476091 -1.477621 -0.965025 H -2.705049 -2.245226 -2.069007 C -3.414204 -0.728999 -0.896272 O -3.083259 0.316647 -0.363320 N -4.602570 -0.939193 -1.500995 H -4.864833 -1.885392 -1.731474 C -5.679761 -0.145607 -1.023740 H -5.491664 0.910212 -1.159307 H -6.628146 -0.373374 -1.505247 H -5.856566 -0.331276 0.051460 NMA-30water-NPT-pos-1_06041 FINAL SINGLE POINT ENERGY -248.226684061839 Magnitude (Debye) : 3.90123 C -2.463885 -1.784948 -1.143649 H -2.815595 -2.514399 -0.411105 H -1.461467 -1.479909 -0.960277 H -2.706452 -2.224827 -2.082761 C -3.413270 -0.722630 -0.895932 O -3.079902 0.310345 -0.365591 N -4.604128 -0.946386 -1.499283 H -4.847094 -1.893332 -1.717806 C -5.681844 -0.144496 -1.026633 H -5.480731 0.905223 -1.150120 H -6.630839 -0.363857 -1.485166 H -5.841667 -0.344761 0.055109 NMA-30water-NPT-pos-1_06042 FINAL SINGLE POINT ENERGY -248.227110087209 Magnitude (Debye) : 3.82427 C -2.460946 -1.782162 -1.149451 H -2.805531 -2.537830 -0.428310 H -1.441323 -1.483053 -0.957707 H -2.702810 -2.206726 -2.104881 C -3.412708 -0.716362 -0.897229 O -3.076736 0.305148 -0.367347 N -4.605643 -0.953354 -1.497348 H -4.830306 -1.906020 -1.705779 C -5.684907 -0.143193 -1.028561 H -5.467829 0.904586 -1.142038 H -6.634486 -0.356887 -1.470773 H -5.825885 -0.355844 0.055467 NMA-30water-NPT-pos-1_06043 FINAL SINGLE POINT ENERGY -248.227599593651 Magnitude (Debye) : 3.77038 C -2.458195 -1.780713 -1.154741 H -2.789336 -2.563490 -0.445075 H -1.421050 -1.488181 -0.958350 H -2.693263 -2.189765 -2.132808 C -3.412518 -0.710863 -0.900319 O -3.073652 0.301463 -0.368414 N -4.607024 -0.959950 -1.495201 H -4.815267 -1.923463 -1.695307 C -5.688560 -0.141823 -1.029307 H -5.453237 0.908072 -1.135312 H -6.640963 -0.352830 -1.463433 H -5.809986 -0.363693 0.052314 NMA-30water-NPT-pos-1_06044 FINAL SINGLE POINT ENERGY -248.228157227569 Magnitude (Debye) : 3.74557 C -2.455358 -1.780700 -1.159691 H -2.767262 -2.589074 -0.463031 H -1.405401 -1.495973 -0.962987 H -2.677065 -2.172450 -2.162539 C -3.412663 -0.706679 -0.905266 O -3.070576 0.299577 -0.368678 N -4.608241 -0.966201 -1.492892 H -4.802222 -1.943245 -1.685823 C -5.692508 -0.140401 -1.028863 H -5.437733 0.913877 -1.130097 H -6.650366 -0.351462 -1.463379 H -5.794994 -0.367840 0.046533 NMA-30water-NPT-pos-1_06045 FINAL SINGLE POINT ENERGY -248.228893179344 Magnitude (Debye) : 3.75148 C -2.452240 -1.782199 -1.164558 H -2.740092 -2.612808 -0.483327 H -1.397224 -1.506357 -0.971849 H -2.653975 -2.153606 -2.190056 C -3.413075 -0.704154 -0.912022 O -3.067489 0.299612 -0.368106 N -4.609313 -0.972237 -1.490486 H -4.791184 -1.961716 -1.676622 C -5.696596 -0.138884 -1.027425 H -5.422471 0.919378 -1.126526 H -6.660897 -0.352023 -1.469712 H -5.782085 -0.368226 0.039942 NMA-30water-NPT-pos-1_06046 FINAL SINGLE POINT ENERGY -248.229937876722 Magnitude (Debye) : 3.78585 C -2.448751 -1.785220 -1.169626 H -2.709156 -2.633780 -0.506406 H -1.396981 -1.518471 -0.984498 H -2.624456 -2.132754 -2.212419 C -3.413643 -0.703390 -0.920405 O -3.064443 0.301495 -0.366770 N -4.610294 -0.978183 -1.488035 H -4.782249 -1.975595 -1.667220 C -5.700791 -0.137229 -1.025320 H -5.408710 0.922118 -1.124742 H -6.669673 -0.353478 -1.480774 H -5.772441 -0.365153 0.034884 NMA-30water-NPT-pos-1_06047 FINAL SINGLE POINT ENERGY -248.231027929516 Magnitude (Debye) : 3.84334 C -2.444902 -1.789675 -1.175158 H -2.676221 -2.652075 -0.531950 H -1.402750 -1.530755 -0.999845 H -2.589664 -2.110204 -2.228346 C -3.414207 -0.704256 -0.930107 O -3.061549 0.304976 -0.364835 N -4.611251 -0.984074 -1.485555 H -4.775724 -1.983124 -1.657542 C -5.705095 -0.135442 -1.022916 H -5.397529 0.920553 -1.124903 H -6.673892 -0.354822 -1.494663 H -5.767087 -0.359136 0.033544 NMA-30water-NPT-pos-1_06048 FINAL SINGLE POINT ENERGY -248.231694465788 Magnitude (Debye) : 3.91709 C -2.440799 -1.795377 -1.181353 H -2.643292 -2.668700 -0.559006 H -1.410636 -1.541154 -1.016262 H -2.551290 -2.086946 -2.238396 C -3.414564 -0.706438 -0.940719 O -3.058947 0.309666 -0.362546 N -4.612243 -0.989820 -1.483015 H -4.772112 -1.984545 -1.647941 C -5.709480 -0.133602 -1.020503 H -5.389589 0.914447 -1.127145 H -6.671751 -0.355332 -1.509677 H -5.766751 -0.350706 0.037145 NMA-30water-NPT-pos-1_06049 FINAL SINGLE POINT ENERGY -248.231490457793 Magnitude (Debye) : 3.99936 C -2.436582 -1.802051 -1.188314 H -2.612338 -2.685237 -0.586271 H -1.415852 -1.547481 -1.031816 H -2.511310 -2.064419 -2.244788 C -3.414477 -0.709513 -0.951772 O -3.056782 0.315100 -0.360190 N -4.613310 -0.995208 -1.480336 H -4.772035 -1.981994 -1.639091 C -5.713839 -0.131870 -1.018223 H -5.385019 0.904922 -1.131564 H -6.662919 -0.354697 -1.524620 H -5.771792 -0.340248 0.045389 NMA-30water-NPT-pos-1_06050 FINAL SINGLE POINT ENERGY -248.230507781380 Magnitude (Debye) : 4.08297 C -2.432321 -1.809365 -1.196030 H -2.585009 -2.703243 -0.612521 H -1.414550 -1.547975 -1.044625 H -2.471675 -2.044181 -2.250814 C -3.413707 -0.713032 -0.962783 O -3.055172 0.320795 -0.358063 N -4.614461 -0.999950 -1.477406 H -4.776093 -1.978795 -1.631813 C -5.717977 -0.130457 -1.016050 H -5.383403 0.894201 -1.138194 H -6.648619 -0.353053 -1.538975 H -5.782185 -0.327992 0.056491 NMA-30water-NPT-pos-1_06051 FINAL SINGLE POINT ENERGY -248.229276139382 Magnitude (Debye) : 4.16166 C -2.427903 -1.816975 -1.204393 H -2.562421 -2.723552 -0.637044 H -1.405701 -1.541901 -1.053245 H -2.434021 -2.027526 -2.259741 C -3.412037 -0.716579 -0.973297 O -3.054201 0.326301 -0.356439 N -4.615683 -1.003780 -1.474100 H -4.784670 -1.978115 -1.626814 C -5.721626 -0.129579 -1.013831 H -5.383946 0.885031 -1.146985 H -6.631371 -0.350931 -1.552930 H -5.797554 -0.314107 0.067803 NMA-30water-NPT-pos-1_06052 FINAL SINGLE POINT ENERGY -248.228236808370 Magnitude (Debye) : 4.22960 C -2.423008 -1.824575 -1.213276 H -2.545101 -2.745804 -0.659865 H -1.391658 -1.529852 -1.056899 H -2.399521 -2.015181 -2.273494 C -3.409306 -0.719819 -0.982929 O -3.053913 0.331226 -0.355547 N -4.616958 -1.006564 -1.470308 H -4.797687 -1.981391 -1.624435 C -5.724493 -0.129376 -1.011381 H -5.385769 0.879802 -1.157749 H -6.614365 -0.349099 -1.567186 H -5.817232 -0.298840 0.076672 NMA-30water-NPT-pos-1_06053 FINAL SINGLE POINT ENERGY -248.227518382630 Magnitude (Debye) : 4.28104 C -2.417214 -1.831922 -1.222612 H -2.533081 -2.768483 -0.681655 H -1.376923 -1.513544 -1.055474 H -2.368919 -2.007217 -2.291826 C -3.405433 -0.722517 -0.991380 O -3.054323 0.335252 -0.355569 N -4.618278 -1.008366 -1.465954 H -4.814455 -1.987516 -1.624525 C -5.726328 -0.129858 -1.008586 H -5.388280 0.879659 -1.170090 H -6.600497 -0.348287 -1.582503 H -5.840353 -0.282604 0.081179 NMA-30water-NPT-pos-1_06054 FINAL SINGLE POINT ENERGY -248.227178185195 Magnitude (Debye) : 4.31101 C -2.410143 -1.838840 -1.232424 H -2.526072 -2.789443 -0.703366 H -1.366175 -1.495279 -1.049362 H -2.342656 -2.003188 -2.312531 C -3.400435 -0.724549 -0.998457 O -3.055428 0.338143 -0.356631 N -4.619656 -1.009398 -1.460998 H -4.833740 -1.993459 -1.626542 C -5.727011 -0.130888 -1.005498 H -5.391383 0.884044 -1.183352 H -6.591353 -0.348907 -1.599073 H -5.865960 -0.265983 0.080558 NMA-30water-NPT-pos-1_06055 FINAL SINGLE POINT ENERGY -248.227353850096 Magnitude (Debye) : 4.31672 C -2.401577 -1.845190 -1.242790 H -2.523617 -2.806599 -0.725829 H -1.362772 -1.477392 -1.039268 H -2.320948 -2.002380 -2.332517 C -3.394428 -0.725891 -1.004066 O -3.057213 0.339736 -0.358811 N -4.621112 -1.009923 -1.455423 H -4.854045 -1.995800 -1.629801 C -5.726594 -0.132224 -1.002370 H -5.395424 0.890982 -1.196657 H -6.586711 -0.350901 -1.616123 H -5.893117 -0.249696 0.075313 NMA-30water-NPT-pos-1_06056 FINAL SINGLE POINT ENERGY -248.228230711214 Magnitude (Debye) : 4.29855 C -2.391501 -1.850837 -1.253786 H -2.525198 -2.818495 -0.749453 H -1.368025 -1.461836 -1.026003 H -2.303762 -2.004004 -2.348995 C -3.387610 -0.726609 -1.008210 O -3.059645 0.339941 -0.362140 N -4.622644 -1.010144 -1.449218 H -4.873923 -1.992141 -1.633710 C -5.725281 -0.133588 -0.999614 H -5.400897 0.897904 -1.209028 H -6.584879 -0.353828 -1.632030 H -5.921000 -0.234503 0.067015 NMA-30water-NPT-pos-1_06057 FINAL SINGLE POINT ENERGY -248.229791767357 Magnitude (Debye) : 4.26007 C -2.380109 -1.855640 -1.265438 H -2.530319 -2.824626 -0.774088 H -1.381010 -1.449906 -1.010291 H -2.290766 -2.007298 -2.360319 C -3.380237 -0.726838 -1.010968 O -3.062664 0.338733 -0.366607 N -4.624201 -1.010155 -1.442365 H -4.892227 -1.981884 -1.637928 C -5.723346 -0.134728 -0.997690 H -5.408131 0.902547 -1.219569 H -6.583600 -0.357115 -1.644912 H -5.948919 -0.221107 0.057798 NMA-30water-NPT-pos-1_06058 FINAL SINGLE POINT ENERGY -248.231651451691 Magnitude (Debye) : 4.20722 C -2.367779 -1.859451 -1.277699 H -2.538556 -2.825500 -0.799042 H -1.398720 -1.442079 -0.992596 H -2.281308 -2.011574 -2.366388 C -3.372595 -0.726766 -1.012487 O -3.066185 0.336155 -0.372161 N -4.625674 -1.009924 -1.434841 H -4.908281 -1.966404 -1.642445 C -5.721065 -0.135465 -0.996965 H -5.417080 0.903608 -1.227618 H -6.580955 -0.360300 -1.653283 H -5.976241 -0.210068 0.049636 NMA-30water-NPT-pos-1_06059 FINAL SINGLE POINT ENERGY -248.233180741595 Magnitude (Debye) : 4.14708 C -2.355024 -1.862132 -1.290442 H -2.549592 -2.822447 -0.823226 H -1.416627 -1.438037 -0.973023 H -2.274423 -2.016235 -2.368687 C -3.364974 -0.726622 -1.012965 O -3.070087 0.332312 -0.378712 N -4.626898 -1.009321 -1.426610 H -4.921919 -1.948697 -1.647590 C -5.718676 -0.135706 -0.997609 H -5.427253 0.901060 -1.232848 H -6.575936 -0.363200 -1.656515 H -6.002241 -0.201756 0.043643 NMA-30water-NPT-pos-1_06060 FINAL SINGLE POINT ENERGY -248.234074957459 Magnitude (Debye) : 4.08651 C -2.342391 -1.863561 -1.303459 H -2.563194 -2.817207 -0.845421 H -1.429830 -1.437001 -0.951431 H -2.268908 -2.020771 -2.369978 C -3.357645 -0.726672 -1.012644 O -3.074222 0.327381 -0.386125 N -4.627672 -1.008186 -1.417646 H -4.933348 -1.932461 -1.653905 C -5.716358 -0.135448 -0.999549 H -5.437765 0.896167 -1.235303 H -6.568660 -0.365955 -1.655019 H -6.025965 -0.196348 0.039758 NMA-30water-NPT-pos-1_06061 FINAL SINGLE POINT ENERGY -248.234558929772 Magnitude (Debye) : 4.03086 C -2.330336 -1.863637 -1.316457 H -2.579112 -2.811348 -0.864610 H -1.434686 -1.438390 -0.927884 H -2.263451 -2.024740 -2.373547 C -3.350851 -0.727207 -1.011803 O -3.078420 0.321605 -0.394223 N -4.627806 -1.006432 -1.407951 H -4.942767 -1.920668 -1.661857 C -5.714234 -0.134756 -1.002502 H -5.447497 0.891185 -1.235349 H -6.560312 -0.369004 -1.650195 H -6.046248 -0.193857 0.036963 NMA-30water-NPT-pos-1_06062 FINAL SINGLE POINT ENERGY -248.234892781355 Magnitude (Debye) : 3.98328 C -2.319122 -1.862288 -1.329093 H -2.596919 -2.805734 -0.880307 H -1.430193 -1.442459 -0.903248 H -2.256792 -2.027690 -2.382053 C -3.344793 -0.728538 -1.010748 O -3.082500 0.315289 -0.402795 N -4.627178 -1.004143 -1.397592 H -4.949930 -1.914228 -1.671467 C -5.712373 -0.133721 -1.006068 H -5.455339 0.888713 -1.233548 H -6.552812 -0.372960 -1.644138 H -6.061894 -0.194153 0.033888 NMA-30water-NPT-pos-1_06063 FINAL SINGLE POINT ENERGY -248.235132156139 Magnitude (Debye) : 3.94525 C -2.308814 -1.859495 -1.341036 H -2.615883 -2.800277 -0.892730 H -1.418131 -1.450350 -0.879470 H -2.247902 -2.029080 -2.396356 C -3.339639 -0.730971 -1.009800 O -3.086283 0.308784 -0.411606 N -4.625766 -1.001594 -1.386718 H -4.954007 -1.911696 -1.682115 C -5.710815 -0.132412 -1.009848 H -5.460488 0.890775 -1.230456 H -6.548192 -0.378397 -1.639113 H -6.071955 -0.196989 0.029439 NMA-30water-NPT-pos-1_06064 FINAL SINGLE POINT ENERGY -248.235183422810 Magnitude (Debye) : 3.91809 C -2.299369 -1.855337 -1.352057 H -2.634957 -2.794131 -0.902746 H -1.401935 -1.463486 -0.859182 H -2.236100 -2.028251 -2.415043 C -3.335513 -0.734774 -1.009267 O -3.089612 0.302457 -0.420418 N -4.623643 -0.999175 -1.375543 H -4.953897 -1.910249 -1.692728 C -5.709604 -0.130828 -1.013557 H -5.462676 0.897956 -1.226465 H -6.547764 -0.385570 -1.636871 H -6.075966 -0.202015 0.023205 NMA-30water-NPT-pos-1_06065 FINAL SINGLE POINT ENERGY -248.235123918386 Magnitude (Debye) : 3.90403 C -2.290730 -1.849997 -1.362062 H -2.652912 -2.786190 -0.911615 H -1.385219 -1.482818 -0.844933 H -2.221103 -2.024523 -2.434998 C -3.332486 -0.740125 -1.009413 O -3.092349 0.296653 -0.429011 N -4.620938 -0.997280 -1.364309 H -4.948756 -1.907158 -1.702197 C -5.708811 -0.128896 -1.017086 H -5.462215 0.909093 -1.221740 H -6.551447 -0.394200 -1.638102 H -6.074069 -0.208809 0.015609 NMA-30water-NPT-pos-1_06066 FINAL SINGLE POINT ENERGY -248.235063118827 Magnitude (Debye) : 3.90615 C -2.282886 -1.843731 -1.371070 H -2.668564 -2.775650 -0.920663 H -1.370713 -1.508372 -0.838484 H -2.203010 -2.017354 -2.452637 C -3.330556 -0.747063 -1.010420 O -3.094378 0.291649 -0.437209 N -4.617788 -0.996213 -1.353247 H -4.938397 -1.900905 -1.709801 C -5.708526 -0.126510 -1.020490 H -5.459829 0.921726 -1.216311 H -6.557685 -0.403444 -1.642327 H -6.066990 -0.216902 0.007806 NMA-30water-NPT-pos-1_06067 FINAL SINGLE POINT ENERGY -248.235004414356 Magnitude (Debye) : 3.92726 C -2.275884 -1.836823 -1.379172 H -2.681007 -2.762422 -0.931004 H -1.359736 -1.539165 -0.840409 H -2.182238 -2.006482 -2.465089 C -3.329633 -0.755452 -1.012357 O -3.095608 0.287627 -0.444894 N -4.614320 -0.996146 -1.342545 H -4.923456 -1.891690 -1.715472 C -5.708825 -0.123591 -1.023923 H -5.456375 0.933020 -1.210218 H -6.564027 -0.412106 -1.648280 H -6.055903 -0.225812 0.001363 NMA-30water-NPT-pos-1_06068 FINAL SINGLE POINT ENERGY -248.234716113766 Magnitude (Debye) : 3.96870 C -2.269824 -1.829538 -1.386489 H -2.689777 -2.747326 -0.943370 H -1.352035 -1.573352 -0.849942 H -2.159442 -1.991986 -2.470936 C -3.329539 -0.764962 -1.015172 O -3.095972 0.284650 -0.452018 N -4.610636 -0.997110 -1.332336 H -4.905326 -1.881388 -1.719873 C -5.709717 -0.120131 -1.027531 H -5.452586 0.940663 -1.203615 H -6.568006 -0.418965 -1.654488 H -6.042180 -0.235043 -0.002245 NMA-30water-NPT-pos-1_06069 FINAL SINGLE POINT ENERGY -248.233763054192 Magnitude (Debye) : 4.02912 C -2.264842 -1.822099 -1.393140 H -2.694930 -2.732054 -0.958072 H -1.345934 -1.608531 -0.865094 H -2.135411 -1.974260 -2.470525 C -3.330008 -0.775100 -1.018703 O -3.095422 0.282678 -0.458590 N -4.606826 -0.999034 -1.322699 H -4.885876 -1.872953 -1.724231 C -5.711126 -0.116218 -1.031368 H -5.448892 0.943457 -1.196815 H -6.567871 -0.423077 -1.659782 H -6.027126 -0.244071 -0.002211 NMA-30water-NPT-pos-1_06070 FINAL SINGLE POINT ENERGY -248.231961672729 Magnitude (Debye) : 4.10361 C -2.261078 -1.814672 -1.399213 H -2.696987 -2.718923 -0.975068 H -1.338902 -1.642157 -0.883055 H -2.110967 -1.953936 -2.465887 C -3.330715 -0.785255 -1.022700 O -3.093933 0.281588 -0.464665 N -4.602988 -1.001823 -1.313692 H -4.866987 -1.869242 -1.729857 C -5.712883 -0.112038 -1.035339 H -5.445342 0.941564 -1.190274 H -6.563023 -0.423968 -1.663608 H -6.011795 -0.252308 0.001210 NMA-30water-NPT-pos-1_06071 FINAL SINGLE POINT ENERGY -248.229411380337 Magnitude (Debye) : 4.18338 C -2.258612 -1.807379 -1.404735 H -2.696738 -2.710398 -0.994150 H -1.328629 -1.671992 -0.900932 H -2.086878 -1.931753 -2.460274 C -3.331312 -0.794772 -1.026871 O -3.091507 0.281212 -0.470321 N -4.599270 -1.005460 -1.305398 H -4.850067 -1.871615 -1.737462 C -5.714750 -0.107859 -1.039200 H -5.441618 0.936455 -1.184552 H -6.554165 -0.421715 -1.666175 H -5.996977 -0.259103 0.006714 NMA-30water-NPT-pos-1_06072 FINAL SINGLE POINT ENERGY -248.226560272463 Magnitude (Debye) : 4.25688 C -2.257400 -1.800340 -1.409659 H -2.694934 -2.708443 -1.015197 H -1.314315 -1.696411 -0.916578 H -2.063835 -1.908388 -2.457203 C -3.331485 -0.803021 -1.030917 O -3.088176 0.281367 -0.475646 N -4.595882 -1.010057 -1.297955 H -4.835811 -1.879170 -1.746685 C -5.716453 -0.103992 -1.042619 H -5.437123 0.930522 -1.180240 H -6.543180 -0.416911 -1.668414 H -5.983316 -0.263796 0.012388 NMA-30water-NPT-pos-1_06073 FINAL SINGLE POINT ENERGY -248.224047340712 Magnitude (Debye) : 4.31256 C -2.257232 -1.793724 -1.413921 H -2.691963 -2.713887 -1.038387 H -1.297360 -1.714452 -0.929055 H -2.042540 -1.884301 -2.459182 C -3.330990 -0.809465 -1.034572 O -3.084004 0.281882 -0.480723 N -4.593071 -1.015816 -1.291546 H -4.824351 -1.889256 -1.756232 C -5.717706 -0.100730 -1.045251 H -5.431170 0.926340 -1.177858 H -6.532670 -0.410495 -1.671725 H -5.971442 -0.265821 0.016350 NMA-30water-NPT-pos-1_06074 FINAL SINGLE POINT ENERGY -248.222593349109 Magnitude (Debye) : 4.34187 C -2.257773 -1.787782 -1.417518 H -2.687693 -2.726067 -1.064237 H -1.280905 -1.725666 -0.938458 H -2.023838 -1.859672 -2.466685 C -3.329683 -0.813707 -1.037621 O -3.079075 0.282615 -0.485620 N -4.591060 -1.022927 -1.286337 H -4.815589 -1.898822 -1.764498 C -5.718250 -0.098283 -1.046845 H -5.423236 0.925708 -1.177760 H -6.525130 -0.403420 -1.677443 H -5.962037 -0.264802 0.017313 NMA-30water-NPT-pos-1_06075 FINAL SINGLE POINT ENERGY -248.222669084553 Magnitude (Debye) : 4.34088 C -2.258650 -1.782819 -1.420572 H -2.681580 -2.742975 -1.093413 H -1.268589 -1.729960 -0.945356 H -2.008755 -1.834487 -2.478048 C -3.327526 -0.815509 -1.039921 O -3.073479 0.283462 -0.490389 N -4.589993 -1.031470 -1.282427 H -4.809461 -1.905671 -1.770238 C -5.717884 -0.096736 -1.047325 H -5.413195 0.928865 -1.180057 H -6.521986 -0.396266 -1.686162 H -5.955821 -0.260624 0.014936 NMA-30water-NPT-pos-1_06076 FINAL SINGLE POINT ENERGY -248.224261859309 Magnitude (Debye) : 4.31051 C -2.259537 -1.779129 -1.423308 H -2.672959 -2.761824 -1.126419 H -1.263305 -1.727522 -0.950256 H -1.998334 -1.808692 -2.490340 C -3.324589 -0.814812 -1.041401 O -3.067297 0.284357 -0.495063 N -4.589902 -1.041361 -1.279808 H -4.806062 -1.909166 -1.772990 C -5.716502 -0.096055 -1.046833 H -5.401388 0.934370 -1.184605 H -6.522993 -0.389025 -1.697282 H -5.953493 -0.253451 0.009917 NMA-30water-NPT-pos-1_06077 FINAL SINGLE POINT ENERGY -248.226969752672 Magnitude (Debye) : 4.25578 C -2.260223 -1.776915 -1.426000 H -2.661362 -2.779765 -1.163325 H -1.266430 -1.718787 -0.953292 H -1.993356 -1.782297 -2.500558 C -3.321027 -0.811729 -1.042064 O -3.060598 0.285281 -0.499656 N -4.590703 -1.052343 -1.278355 H -4.805646 -1.910378 -1.773212 C -5.714082 -0.096131 -1.045698 H -5.388474 0.939713 -1.191058 H -6.526406 -0.381191 -1.709118 H -5.955634 -0.243691 0.003803 NMA-30water-NPT-pos-1_06078 FINAL SINGLE POINT ENERGY -248.230338604592 Magnitude (Debye) : 4.18494 C -2.260639 -1.776242 -1.428907 H -2.646720 -2.794543 -1.203631 H -1.277520 -1.704405 -0.954098 H -1.994099 -1.755391 -2.506556 C -3.317056 -0.806546 -1.041982 O -3.053431 0.286263 -0.504166 N -4.592209 -1.064014 -1.277841 H -4.808550 -1.911710 -1.772120 C -5.710647 -0.096834 -1.044336 H -5.375152 0.942249 -1.198946 H -6.529761 -0.372112 -1.719512 H -5.962581 -0.231900 -0.001511 NMA-30water-NPT-pos-1_06079 FINAL SINGLE POINT ENERGY -248.233883752383 Magnitude (Debye) : 4.10797 C -2.260862 -1.777012 -1.432232 H -2.629448 -2.804936 -1.246284 H -1.294421 -1.685178 -0.951843 H -2.000213 -1.728076 -2.507532 C -3.312932 -0.799699 -1.041287 O -3.045830 0.287369 -0.508569 N -4.594164 -1.075900 -1.277984 H -4.815020 -1.915999 -1.771205 C -5.706237 -0.098065 -1.043120 H -5.361912 0.940021 -1.207757 H -6.530795 -0.361337 -1.726564 H -5.974271 -0.218659 -0.004504 NMA-30water-NPT-pos-1_06080 FINAL SINGLE POINT ENERGY -248.237111765097 Magnitude (Debye) : 4.03441 C -2.261073 -1.778978 -1.436094 H -2.610425 -2.811000 -1.289808 H -1.313850 -1.662013 -0.945454 H -2.010714 -1.700395 -2.504164 C -3.308940 -0.791757 -1.040168 O -3.037820 0.288706 -0.512827 N -4.596316 -1.087569 -1.278514 H -4.824945 -1.925199 -1.771474 C -5.700906 -0.099777 -1.042278 H -5.348885 0.932254 -1.217017 H -6.528121 -0.348830 -1.729189 H -5.990105 -0.204474 -0.004725 NMA-30water-NPT-pos-1_06081 FINAL SINGLE POINT ENERGY -248.239336833504 Magnitude (Debye) : 3.97120 C -2.261484 -1.781773 -1.440501 H -2.590870 -2.814035 -1.332505 H -1.332480 -1.635925 -0.934087 H -2.024088 -1.672252 -2.498424 C -3.305376 -0.783376 -1.038854 O -3.029437 0.290403 -0.516891 N -4.598469 -1.098732 -1.279237 H -4.837623 -1.939302 -1.772816 C -5.694742 -0.101988 -1.041840 H -5.335797 0.919517 -1.226347 H -6.521560 -0.335020 -1.727386 H -6.008893 -0.189761 -0.003058 NMA-30water-NPT-pos-1_06082 FINAL SINGLE POINT ENERGY -248.239985304525 Magnitude (Debye) : 3.92209 C -2.262234 -1.784952 -1.445326 H -2.572129 -2.816224 -1.372702 H -1.348227 -1.608148 -0.917753 H -2.038501 -1.643406 -2.493044 C -3.302544 -0.775252 -1.037593 O -3.020731 0.292596 -0.520712 N -4.600514 -1.109257 -1.280053 H -4.851764 -1.956281 -1.773978 C -5.687865 -0.104765 -1.041668 H -5.322007 0.903586 -1.235502 H -6.512168 -0.320737 -1.722260 H -6.028954 -0.174900 -0.001365 NMA-30water-NPT-pos-1_06083 FINAL SINGLE POINT ENERGY -248.239078779119 Magnitude (Debye) : 3.88856 C -2.263322 -1.788045 -1.450339 H -2.555367 -2.819874 -1.408987 H -1.361000 -1.580295 -0.897763 H -2.052100 -1.613574 -2.490592 C -3.300721 -0.768050 -1.036622 O -3.011774 0.295396 -0.524256 N -4.602410 -1.119116 -1.280915 H -4.865773 -1.973134 -1.773178 C -5.680414 -0.108193 -1.041526 H -5.306653 0.886996 -1.244346 H -6.501949 -0.307046 -1.715784 H -6.048356 -0.160302 -0.001729 NMA-30water-NPT-pos-1_06084 FINAL SINGLE POINT ENERGY -248.237330599653 Magnitude (Debye) : 3.87122 C -2.264625 -1.790624 -1.455285 H -2.541282 -2.826429 -1.440364 H -1.372337 -1.554352 -0.876565 H -2.063330 -1.582674 -2.492393 C -3.300131 -0.762335 -1.036130 O -3.002650 0.298864 -0.527514 N -4.604142 -1.128288 -1.281783 H -4.878157 -1.987210 -1.768891 C -5.672526 -0.112326 -1.041187 H -5.288909 0.872278 -1.252779 H -6.493232 -0.295005 -1.710289 H -6.065223 -0.146443 -0.005688 NMA-30water-NPT-pos-1_06085 FINAL SINGLE POINT ENERGY -248.235525188591 Magnitude (Debye) : 3.87054 C -2.265984 -1.792360 -1.459992 H -2.529974 -2.835741 -1.466279 H -1.384276 -1.532417 -0.857046 H -2.071150 -1.551112 -2.497877 C -3.300911 -0.758513 -1.036236 O -2.993462 0.302974 -0.530522 N -4.605687 -1.136704 -1.282582 H -4.887849 -1.997140 -1.760357 C -5.664327 -0.117144 -1.040536 H -5.268344 0.861081 -1.260612 H -6.487780 -0.285400 -1.707725 H -6.078024 -0.133840 -0.013741 NMA-30water-NPT-pos-1_06086 FINAL SINGLE POINT ENERGY -248.233998703123 Magnitude (Debye) : 3.88731 C -2.267279 -1.793057 -1.464426 H -2.521056 -2.846059 -1.486535 H -1.398259 -1.516311 -0.841699 H -2.075038 -1.519882 -2.504805 C -3.303095 -0.756794 -1.036969 O -2.984323 0.307610 -0.533361 N -4.606982 -1.144215 -1.283195 H -4.894368 -2.003214 -1.747764 C -5.655949 -0.122516 -1.039639 H -5.245200 0.853577 -1.267465 H -6.485966 -0.278556 -1.708993 H -6.085784 -0.123007 -0.025171 NMA-30water-NPT-pos-1_06087 FINAL SINGLE POINT ENERGY -248.232585923589 Magnitude (Debye) : 3.92300 C -2.268469 -1.792623 -1.468661 H -2.513929 -2.854749 -1.501197 H -1.414525 -1.507245 -0.832019 H -2.074860 -1.490397 -2.510236 C -3.306603 -0.757184 -1.038270 O -2.975354 0.312559 -0.536156 N -4.607915 -1.150602 -1.283466 H -4.897845 -2.007277 -1.732124 C -5.647513 -0.128222 -1.038754 H -5.220423 0.848509 -1.272775 H -6.486525 -0.274337 -1.713699 H -6.088182 -0.114398 -0.038140 NMA-30water-NPT-pos-1_06088 FINAL SINGLE POINT ENERGY -248.231221956199 Magnitude (Debye) : 3.97953 C -2.269596 -1.791047 -1.472826 H -2.508080 -2.859286 -1.510543 H -1.431952 -1.505630 -0.828186 H -2.070701 -1.464130 -2.511634 C -3.311251 -0.759510 -1.040010 O -2.966678 0.317540 -0.539060 N -4.608339 -1.155624 -1.283229 H -4.898852 -2.012121 -1.714904 C -5.639126 -0.133988 -1.038262 H -5.195415 0.843854 -1.275925 H -6.487065 -0.272309 -1.720495 H -6.085521 -0.108357 -0.050064 NMA-30water-NPT-pos-1_06089 FINAL SINGLE POINT ENERGY -248.230115566601 Magnitude (Debye) : 4.05753 C -2.270781 -1.788359 -1.477048 H -2.503283 -2.858087 -1.515062 H -1.448236 -1.511047 -0.829039 H -2.062751 -1.442261 -2.507649 C -3.316772 -0.763463 -1.042014 O -2.958422 0.322235 -0.542236 N -4.608112 -1.159102 -1.282357 H -4.898063 -2.020367 -1.697421 C -5.630867 -0.139550 -1.038550 H -5.171659 0.837680 -1.276426 H -6.485003 -0.271945 -1.727719 H -6.078526 -0.105099 -0.058246 NMA-30water-NPT-pos-1_06090 FINAL SINGLE POINT ENERGY -248.229536401628 Magnitude (Debye) : 4.15424 C -2.272198 -1.784619 -1.481412 H -2.499704 -2.850978 -1.515454 H -1.460375 -1.522400 -0.832364 H -2.051223 -1.425424 -2.498491 C -3.322846 -0.768646 -1.044092 O -2.950723 0.326323 -0.545841 N -4.607162 -1.161018 -1.280809 H -4.895830 -2.033166 -1.680249 C -5.622821 -0.144699 -1.039887 H -5.150379 0.828825 -1.274061 H -6.478422 -0.272777 -1.733985 H -6.068009 -0.104730 -0.060718 NMA-30water-NPT-pos-1_06091 FINAL SINGLE POINT ENERGY -248.229387309223 Magnitude (Debye) : 4.26155 C -2.274020 -1.779891 -1.485915 H -2.497881 -2.839290 -1.512620 H -1.465561 -1.538256 -0.835585 H -2.036296 -1.413599 -2.485922 C -3.329125 -0.774627 -1.046065 O -2.943725 0.329511 -0.550012 N -4.605515 -1.161570 -1.278651 H -4.891976 -2.049518 -1.662991 C -5.615099 -0.149298 -1.042340 H -5.132317 0.817245 -1.268945 H -6.466598 -0.274472 -1.738548 H -6.054532 -0.107290 -0.056973 NMA-30water-NPT-pos-1_06092 FINAL SINGLE POINT ENERGY -248.229249990261 Magnitude (Debye) : 4.36729 C -2.276332 -1.774233 -1.490416 H -2.498623 -2.825556 -1.507596 H -1.462339 -1.557294 -0.836770 H -2.018078 -1.406159 -2.472881 C -3.335238 -0.780972 -1.047777 O -2.937573 0.331556 -0.554851 N -4.603289 -1.161124 -1.276030 H -4.885971 -2.066761 -1.644634 C -5.607841 -0.153291 -1.045732 H -5.117634 0.804068 -1.261515 H -6.450193 -0.276851 -1.741471 H -6.038278 -0.112778 -0.048193 NMA-30water-NPT-pos-1_06093 FINAL SINGLE POINT ENERGY -248.228796186044 Magnitude (Debye) : 4.45790 C -2.279063 -1.767701 -1.494631 H -2.502786 -2.812764 -1.501464 H -1.451493 -1.578580 -0.835468 H -1.996664 -1.402118 -2.462670 C -3.340797 -0.787269 -1.049108 O -2.932397 0.332283 -0.560422 N -4.600641 -1.160110 -1.273116 H -4.877341 -2.081828 -1.624160 C -5.601175 -0.156693 -1.049690 H -5.105939 0.791347 -1.252444 H -6.431147 -0.279879 -1.743601 H -6.019234 -0.121131 -0.036832 NMA-30water-NPT-pos-1_06094 FINAL SINGLE POINT ENERGY -248.228097635468 Magnitude (Debye) : 4.52133 C -2.281969 -1.760401 -1.498224 H -2.511005 -2.803269 -1.495267 H -1.435961 -1.601503 -0.832756 H -1.972345 -1.400570 -2.457803 C -3.345404 -0.793147 -1.049969 O -2.928299 0.331588 -0.566748 N -4.597721 -1.158919 -1.270063 H -4.866010 -2.092474 -1.601035 C -5.595175 -0.159562 -1.053736 H -5.096488 0.781543 -1.242509 H -6.412267 -0.283618 -1.746352 H -5.997509 -0.132172 -0.025775 NMA-30water-NPT-pos-1_06095 FINAL SINGLE POINT ENERGY -248.227428480182 Magnitude (Debye) : 4.54949 C -2.284702 -1.752546 -1.500942 H -2.523446 -2.797824 -1.489957 H -1.419799 -1.625488 -0.830514 H -1.945934 -1.401106 -2.458964 C -3.348675 -0.798286 -1.050311 O -2.925343 0.329448 -0.573811 N -4.594637 -1.157822 -1.266984 H -4.852455 -2.098003 -1.575403 C -5.589839 -0.161959 -1.057406 H -5.088545 0.776752 -1.232427 H -6.396473 -0.288129 -1.751199 H -5.973613 -0.145566 -0.017512 NMA-30water-NPT-pos-1_06096 FINAL SINGLE POINT ENERGY -248.226959780986 Magnitude (Debye) : 4.53989 C -2.286889 -1.744479 -1.502713 H -2.539717 -2.795306 -1.486384 H -1.406864 -1.649785 -0.830478 H -1.918942 -1.403923 -2.464743 C -3.350259 -0.802434 -1.050121 O -2.923542 0.325917 -0.581553 N -4.591426 -1.156943 -1.263943 H -4.837665 -2.099487 -1.548038 C -5.585104 -0.163901 -1.060368 H -5.081777 0.777943 -1.222731 H -6.385812 -0.293342 -1.758979 H -5.948563 -0.160814 -0.013546 NMA-30water-NPT-pos-1_06097 FINAL SINGLE POINT ENERGY -248.226623355279 Magnitude (Debye) : 4.49614 C -2.288203 -1.736637 -1.503643 H -2.558967 -2.793303 -1.485261 H -1.399861 -1.673462 -0.833582 H -1.893436 -1.409530 -2.472339 C -3.349882 -0.805414 -1.049425 O -2.922856 0.321125 -0.589880 N -4.588050 -1.156260 -1.260966 H -4.822992 -2.099474 -1.520133 C -5.580877 -0.165341 -1.062499 H -5.076470 0.784554 -1.213735 H -6.380698 -0.298947 -1.769305 H -5.923852 -0.177279 -0.014111 NMA-30water-NPT-pos-1_06098 FINAL SINGLE POINT ENERGY -248.226380643182 Magnitude (Debye) : 4.42674 C -2.288428 -1.729494 -1.503953 H -2.580127 -2.789178 -1.487121 H -1.399847 -1.695526 -0.839667 H -1.871604 -1.418307 -2.478753 C -3.347387 -0.807147 -1.048294 O -2.923202 0.315278 -0.598659 N -4.584420 -1.155672 -1.258069 H -4.809856 -2.101087 -1.492932 C -5.577091 -0.166182 -1.063895 H -5.073423 0.794727 -1.205589 H -6.379875 -0.304399 -1.780531 H -5.901312 -0.194247 -0.018167 NMA-30water-NPT-pos-1_06099 FINAL SINGLE POINT ENERGY -248.226360201513 Magnitude (Debye) : 4.34128 C -2.287502 -1.723494 -1.503920 H -2.602164 -2.781020 -1.492272 H -1.406095 -1.715102 -0.847441 H -1.855266 -1.430185 -2.481789 C -3.342772 -0.807666 -1.046850 O -2.924473 0.308660 -0.607729 N -4.580453 -1.155100 -1.255288 H -4.799383 -2.106595 -1.467319 C -5.573723 -0.166325 -1.064799 H -5.073607 0.805992 -1.198374 H -6.381109 -0.309043 -1.790338 H -5.882909 -0.210992 -0.023720 NMA-30water-NPT-pos-1_06100 FINAL SINGLE POINT ENERGY -248.226641966423 Magnitude (Debye) : 4.24840 C -2.285537 -1.719006 -1.503822 H -2.624269 -2.768195 -1.500768 H -1.416260 -1.731597 -0.854650 H -1.845509 -1.444530 -2.480625 C -3.336203 -0.807138 -1.045266 O -2.926542 0.301630 -0.616900 N -4.576106 -1.154584 -1.252696 H -4.792107 -2.116169 -1.443575 C -5.570800 -0.165707 -1.065485 H -5.077769 0.816057 -1.192159 H -6.382142 -0.312293 -1.796545 H -5.870454 -0.226836 -0.028456 NMA-30water-NPT-pos-1_06101 FINAL SINGLE POINT ENERGY -248.227167552797 Magnitude (Debye) : 4.15366 C -2.282787 -1.716293 -1.503893 H -2.645965 -2.751520 -1.512421 H -1.426938 -1.744823 -0.858504 H -1.842475 -1.460185 -2.475975 C -3.328001 -0.805863 -1.043766 O -2.929270 0.294618 -0.625959 N -4.571393 -1.154290 -1.250393 H -4.787954 -2.127723 -1.421476 C -5.568385 -0.164336 -1.066146 H -5.086159 0.823395 -1.187020 H -6.381429 -0.313780 -1.797769 H -5.865269 -0.241166 -0.030618 NMA-30water-NPT-pos-1_06102 FINAL SINGLE POINT ENERGY -248.227832731819 Magnitude (Debye) : 4.06056 C -2.279563 -1.715494 -1.504259 H -2.667125 -2.733090 -1.526813 H -1.434736 -1.755010 -0.856488 H -1.845306 -1.475609 -2.469938 C -3.318604 -0.804267 -1.042607 O -2.932504 0.288116 -0.634678 N -4.566373 -1.154437 -1.248472 H -4.786470 -2.138008 -1.400612 C -5.566559 -0.162313 -1.066798 H -5.098402 0.827564 -1.183024 H -6.378513 -0.313441 -1.793767 H -5.867917 -0.253416 -0.029748 NMA-30water-NPT-pos-1_06103 FINAL SINGLE POINT ENERGY -248.228561358378 Magnitude (Debye) : 3.97240 C -2.276109 -1.716649 -1.504884 H -2.687863 -2.715790 -1.543329 H -1.437649 -1.762706 -0.847397 H -1.852312 -1.489092 -2.465500 C -3.308515 -0.802859 -1.042060 O -2.936073 0.282649 -0.642827 N -4.561127 -1.155185 -1.246996 H -4.787116 -2.144107 -1.380679 C -5.565387 -0.159832 -1.067266 H -5.113508 0.829259 -1.180212 H -6.374090 -0.311553 -1.785492 H -5.878085 -0.263046 -0.026877 NMA-30water-NPT-pos-1_06104 FINAL SINGLE POINT ENERGY -248.229237906836 Magnitude (Debye) : 3.89353 C -2.272506 -1.719729 -1.505571 H -2.708303 -2.702502 -1.561199 H -1.435943 -1.768601 -0.832068 H -1.861403 -1.499073 -2.465589 C -3.298237 -0.802172 -1.042377 O -2.939803 0.278723 -0.650190 N -4.555739 -1.156566 -1.245979 H -4.789496 -2.144548 -1.361614 C -5.564891 -0.157158 -1.067239 H -5.130022 0.830097 -1.178570 H -6.369797 -0.308692 -1.774906 H -5.894678 -0.269569 -0.024028 NMA-30water-NPT-pos-1_06105 FINAL SINGLE POINT ENERGY -248.229922438896 Magnitude (Debye) : 3.83031 C -2.268667 -1.724681 -1.506065 H -2.728227 -2.695204 -1.579545 H -1.431851 -1.773405 -0.813197 H -1.870726 -1.504486 -2.471829 C -3.288220 -0.802670 -1.043748 O -2.943516 0.276766 -0.656594 N -4.550276 -1.158446 -1.245389 H -4.793476 -2.139771 -1.343590 C -5.565029 -0.154579 -1.066368 H -5.146298 0.832100 -1.178014 H -6.367683 -0.305624 -1.764517 H -5.916048 -0.272627 -0.023387 NMA-30water-NPT-pos-1_06106 FINAL SINGLE POINT ENERGY -248.230694753340 Magnitude (Debye) : 3.78925 C -2.264416 -1.731451 -1.506205 H -2.746802 -2.694336 -1.597424 H -1.428331 -1.777812 -0.794354 H -1.879183 -1.505021 -2.483593 C -3.278806 -0.804655 -1.046268 O -2.947051 0.277053 -0.661931 N -4.544776 -1.160551 -1.245157 H -4.799190 -2.131980 -1.326922 C -5.565701 -0.152343 -1.064393 H -5.160882 0.836901 -1.178365 H -6.369377 -0.303099 -1.756643 H -5.940289 -0.272082 -0.026533 NMA-30water-NPT-pos-1_06107 FINAL SINGLE POINT ENERGY -248.231541082984 Magnitude (Debye) : 3.77663 C -2.259600 -1.739987 -1.506017 H -2.762570 -2.698820 -1.613880 H -1.427800 -1.782494 -0.778847 H -1.886495 -1.501157 -2.498061 C -3.270226 -0.808193 -1.049917 O -2.950284 0.279649 -0.666176 N -4.539269 -1.162531 -1.245190 H -4.806943 -2.124389 -1.311963 C -5.566798 -0.150592 -1.061238 H -5.172881 0.844986 -1.179337 H -6.375256 -0.301635 -1.752666 H -5.965553 -0.268079 -0.033970 NMA-30water-NPT-pos-1_06108 FINAL SINGLE POINT ENERGY -248.232266303780 Magnitude (Debye) : 3.79569 C -2.254173 -1.750214 -1.505688 H -2.773781 -2.706703 -1.628021 H -1.431369 -1.788087 -0.768914 H -1.892853 -1.493949 -2.511296 C -3.262599 -0.813093 -1.054565 O -2.953149 0.284397 -0.669393 N -4.533810 -1.164071 -1.245402 H -4.816923 -2.119892 -1.298988 C -5.568252 -0.149342 -1.057057 H -5.182113 0.855368 -1.180555 H -6.384063 -0.301386 -1.752652 H -5.990309 -0.261057 -0.044969 NMA-30water-NPT-pos-1_06109 FINAL SINGLE POINT ENERGY -248.232551255772 Magnitude (Debye) : 3.84531 C -2.248234 -1.762003 -1.505495 H -2.778878 -2.716013 -1.639135 H -1.438582 -1.795168 -0.765318 H -1.898454 -1.484723 -2.519614 C -3.255964 -0.818942 -1.059988 O -2.955637 0.290936 -0.671723 N -4.528525 -1.165006 -1.245718 H -4.828833 -2.119648 -1.288143 C -5.570047 -0.148500 -1.052207 H -5.188974 0.865929 -1.181599 H -6.393299 -0.302178 -1.755578 H -6.013528 -0.251717 -0.057701 NMA-30water-NPT-pos-1_06110 FINAL SINGLE POINT ENERGY -248.232191569401 Magnitude (Debye) : 3.91866 C -2.242016 -1.775154 -1.505725 H -2.776936 -2.725455 -1.646799 H -1.447491 -1.804214 -0.767256 H -1.903215 -1.474785 -2.520594 C -3.250303 -0.825181 -1.065902 O -2.957792 0.298763 -0.673361 N -4.523621 -1.165361 -1.246083 H -4.841674 -2.122533 -1.279465 C -5.572190 -0.147925 -1.047152 H -5.194116 0.874216 -1.182076 H -6.400110 -0.303663 -1.759949 H -6.034700 -0.240937 -0.069646 NMA-30water-NPT-pos-1_06111 FINAL SINGLE POINT ENERGY -248.231300778621 Magnitude (Debye) : 4.00485 C -2.235845 -1.789384 -1.506608 H -2.767924 -2.734795 -1.650969 H -1.455053 -1.815553 -0.772600 H -1.906669 -1.465197 -2.513567 C -3.245563 -0.831207 -1.072002 O -2.959689 0.307308 -0.674529 N -4.519357 -1.165300 -1.246454 H -4.853928 -2.125895 -1.272959 C -5.574684 -0.147490 -1.042345 H -5.198128 0.878268 -1.181691 H -6.402169 -0.305493 -1.764413 H -6.053664 -0.229650 -0.078260 NMA-30water-NPT-pos-1_06112 FINAL SINGLE POINT ENERGY -248.230261815352 Magnitude (Debye) : 4.09155 C -2.230060 -1.804338 -1.508249 H -2.752766 -2.744921 -1.651992 H -1.457933 -1.829315 -0.778561 H -1.907983 -1.456635 -2.499708 C -3.241673 -0.836453 -1.077990 O -2.961408 0.316000 -0.675443 N -4.515988 -1.165018 -1.246786 H -4.864004 -2.126974 -1.268647 C -5.577510 -0.147128 -1.038122 H -5.201309 0.877177 -1.180290 H -6.398242 -0.307441 -1.768156 H -6.070274 -0.218728 -0.081767 NMA-30water-NPT-pos-1_06113 FINAL SINGLE POINT ENERGY -248.229526997242 Magnitude (Debye) : 4.16723 C -2.224912 -1.819617 -1.510557 H -2.733158 -2.757586 -1.650554 H -1.453701 -1.845403 -0.782796 H -1.906054 -1.449319 -2.481781 C -3.238550 -0.840461 -1.083595 O -2.963021 0.324314 -0.676302 N -4.513703 -1.164641 -1.247035 H -4.870704 -2.124105 -1.266585 C -5.580622 -0.146852 -1.034629 H -5.203569 0.871324 -1.177876 H -6.388406 -0.309459 -1.771075 H -6.084078 -0.208909 -0.079741 NMA-30water-NPT-pos-1_06114 FINAL SINGLE POINT ENERGY -248.229099138695 Magnitude (Debye) : 4.22332 C -2.220484 -1.834815 -1.513210 H -2.711149 -2.774770 -1.647521 H -1.441927 -1.863477 -0.784472 H -1.899709 -1.443087 -2.463501 C -3.236104 -0.842909 -1.088589 O -2.964567 0.331811 -0.677273 N -4.512575 -1.164181 -1.247147 H -4.873503 -2.117313 -1.266848 C -5.583936 -0.146755 -1.031809 H -5.204429 0.862296 -1.174591 H -6.373992 -0.311680 -1.773777 H -6.094219 -0.200776 -0.073185 NMA-30water-NPT-pos-1_06115 FINAL SINGLE POINT ENERGY -248.228846001109 Magnitude (Debye) : 4.25523 C -2.216675 -1.849581 -1.515730 H -2.688536 -2.797720 -1.643730 H -1.424442 -1.882986 -0.784548 H -1.888013 -1.437695 -2.448451 C -3.234236 -0.843630 -1.092794 O -2.966049 0.338150 -0.678487 N -4.512538 -1.163520 -1.247061 H -4.872629 -2.108351 -1.269534 C -5.587310 -0.146973 -1.029452 H -5.203159 0.852476 -1.170667 H -6.357289 -0.314369 -1.777418 H -6.099639 -0.194787 -0.064064 NMA-30water-NPT-pos-1_06116 FINAL SINGLE POINT ENERGY -248.228722690037 Magnitude (Debye) : 4.26261 C -2.213280 -1.863651 -1.517654 H -2.666357 -2.826042 -1.639812 H -1.404535 -1.903237 -0.785075 H -1.870692 -1.433296 -2.438835 C -3.232850 -0.842609 -1.096092 O -2.967435 0.343093 -0.680036 N -4.513408 -1.162452 -1.246715 H -4.868928 -2.100189 -1.274764 C -5.590545 -0.147643 -1.027293 H -5.199046 0.844324 -1.166347 H -6.340981 -0.317802 -1.783329 H -6.099468 -0.191297 -0.054583 NMA-30water-NPT-pos-1_06117 FINAL SINGLE POINT ENERGY -248.228842680393 Magnitude (Debye) : 4.24850 C -2.210070 -1.876857 -1.518705 H -2.644814 -2.857454 -1.636147 H -1.385728 -1.923473 -0.788093 H -1.848436 -1.430809 -2.434734 C -3.231864 -0.839967 -1.098433 O -2.968672 0.346504 -0.681974 N -4.514939 -1.160764 -1.246048 H -4.863475 -2.095923 -1.282672 C -5.593417 -0.148841 -1.025127 H -5.191759 0.839505 -1.161805 H -6.327400 -0.322093 -1.792408 H -6.093377 -0.190571 -0.046517 NMA-30water-NPT-pos-1_06118 FINAL SINGLE POINT ENERGY -248.229186768379 Magnitude (Debye) : 4.21764 C -2.206858 -1.889099 -1.518838 H -2.623634 -2.888429 -1.632925 H -1.370784 -1.942953 -0.794801 H -1.822882 -1.431843 -2.434374 C -3.231224 -0.835941 -1.099838 O -2.969704 0.348341 -0.684320 N -4.516899 -1.158353 -1.245021 H -4.857027 -2.097312 -1.293353 C -5.595728 -0.150551 -1.022908 H -5.181650 0.838270 -1.157089 H -6.317838 -0.327030 -1.804500 H -6.081782 -0.192781 -0.040781 NMA-30water-NPT-pos-1_06119 FINAL SINGLE POINT ENERGY -248.229510960319 Magnitude (Debye) : 4.17467 C -2.203531 -1.900301 -1.518193 H -2.602598 -2.915323 -1.630256 H -1.361166 -1.961014 -0.805165 H -1.796238 -1.438189 -2.435159 C -3.230912 -0.830868 -1.100392 O -2.970484 0.348654 -0.687056 N -4.519121 -1.155300 -1.243628 H -4.849655 -2.103741 -1.306778 C -5.597342 -0.152669 -1.020780 H -5.169786 0.839438 -1.152133 H -6.312296 -0.332028 -1.818149 H -6.065852 -0.197994 -0.037264 NMA-30water-NPT-pos-1_06120 FINAL SINGLE POINT ENERGY -248.229579044515 Magnitude (Debye) : 4.12361 C -2.200060 -1.910386 -1.517000 H -2.581918 -2.935399 -1.628251 H -1.356853 -1.977114 -0.817870 H -1.770782 -1.451217 -2.434771 C -3.230941 -0.825153 -1.100233 O -2.970972 0.347565 -0.690132 N -4.521501 -1.151865 -1.241900 H -4.840855 -2.112430 -1.322712 C -5.598182 -0.155041 -1.019036 H -5.157694 0.841002 -1.146832 H -6.309815 -0.336259 -1.830953 H -6.047328 -0.206167 -0.034944 NMA-30water-NPT-pos-1_06121 FINAL SINGLE POINT ENERGY -248.229497189438 Magnitude (Debye) : 4.06834 C -2.196515 -1.919256 -1.515510 H -2.562376 -2.947433 -1.627059 H -1.356445 -1.990856 -0.830501 H -1.748420 -1.471469 -2.431871 C -3.231342 -0.819244 -1.099534 O -2.971132 0.345262 -0.693469 N -4.523955 -1.148389 -1.239906 H -4.830035 -2.119730 -1.340712 C -5.598222 -0.157516 -1.018009 H -5.146952 0.840960 -1.141115 H -6.309111 -0.338889 -1.840315 H -6.028196 -0.217143 -0.032317 NMA-30water-NPT-pos-1_06122 FINAL SINGLE POINT ENERGY -248.229611079896 Magnitude (Debye) : 4.01328 C -2.193041 -1.926784 -1.513923 H -2.545280 -2.951913 -1.626843 H -1.357607 -2.001996 -0.840004 H -1.730382 -1.498499 -2.426398 C -3.232154 -0.813607 -1.098493 O -2.970924 0.341984 -0.696964 N -4.526382 -1.145188 -1.237737 H -4.816997 -2.122594 -1.360233 C -5.597475 -0.159981 -1.017943 H -5.138810 0.838003 -1.134995 H -6.309167 -0.339301 -1.844201 H -6.010257 -0.230637 -0.028081 NMA-30water-NPT-pos-1_06123 FINAL SINGLE POINT ENERGY -248.230130227031 Magnitude (Debye) : 3.96349 C -2.189808 -1.932823 -1.512331 H -2.532279 -2.950859 -1.627709 H -1.357934 -2.010398 -0.843457 H -1.717039 -1.530906 -2.419570 C -3.233405 -0.808699 -1.097312 O -2.970297 0.338003 -0.700504 N -4.528635 -1.142478 -1.235496 H -4.802155 -2.119557 -1.380784 C -5.595989 -0.162387 -1.018891 H -5.133940 0.831887 -1.128578 H -6.309580 -0.337239 -1.841636 H -5.994759 -0.246213 -0.021827 NMA-30water-NPT-pos-1_06124 FINAL SINGLE POINT ENERGY -248.230906248691 Magnitude (Debye) : 3.92434 C -2.186940 -1.937235 -1.510655 H -2.525064 -2.947246 -1.629593 H -1.356054 -2.015981 -0.839026 H -1.707874 -1.566534 -2.413618 C -3.235094 -0.804939 -1.096186 O -2.969181 0.333606 -0.703967 N -4.530521 -1.140344 -1.233274 H -4.786528 -2.111123 -1.402098 C -5.593829 -0.164753 -1.020678 H -5.132335 0.823518 -1.122040 H -6.310679 -0.332858 -1.832893 H -5.982235 -0.263261 -0.014367 NMA-30water-NPT-pos-1_06125 FINAL SINGLE POINT ENERGY -248.231644179089 Magnitude (Debye) : 3.90090 C -2.184466 -1.939938 -1.508656 H -2.524982 -2.944009 -1.632135 H -1.352386 -2.018665 -0.826652 H -1.701698 -1.602862 -2.411198 C -3.237178 -0.802678 -1.095291 O -2.967499 0.329072 -0.707238 N -4.531820 -1.138744 -1.231142 H -4.771554 -2.099588 -1.424252 C -5.591062 -0.167159 -1.022931 H -5.133366 0.814746 -1.115589 H -6.313452 -0.326682 -1.819414 H -5.972624 -0.281009 -0.007454 NMA-30water-NPT-pos-1_06126 FINAL SINGLE POINT ENERGY -248.232253955097 Magnitude (Debye) : 3.89709 C -2.182335 -1.940963 -1.506021 H -2.532641 -2.942893 -1.634607 H -1.349002 -2.018400 -0.808037 H -1.697165 -1.637551 -2.414419 C -3.239568 -0.802172 -1.094779 O -2.965178 0.324643 -0.710213 N -4.532327 -1.137570 -1.229152 H -4.758790 -2.088267 -1.447647 C -5.587752 -0.169711 -1.025189 H -5.136014 0.807896 -1.109412 H -6.319260 -0.319487 -1.803428 H -5.965551 -0.298594 -0.003079 NMA-30water-NPT-pos-1_06127 FINAL SINGLE POINT ENERGY -248.232921870647 Magnitude (Debye) : 3.91478 C -2.180467 -1.940475 -1.502520 H -2.547661 -2.943720 -1.635939 H -1.348690 -2.015240 -0.785956 H -1.693442 -1.668946 -2.423776 C -3.242132 -0.803559 -1.094769 O -2.962170 0.320501 -0.712816 N -4.531913 -1.136737 -1.227352 H -4.749526 -2.080115 -1.472778 C -5.583972 -0.172498 -1.027027 H -5.139252 0.805023 -1.103638 H -6.329295 -0.312106 -1.787287 H -5.960608 -0.315170 -0.002735 NMA-30water-NPT-pos-1_06128 FINAL SINGLE POINT ENERGY -248.233667874952 Magnitude (Debye) : 3.95300 C -2.178812 -1.938741 -1.498124 H -2.568724 -2.944580 -1.634891 H -1.353857 -2.009395 -0.763326 H -1.690598 -1.696238 -2.437620 C -3.244698 -0.806837 -1.095345 O -2.958466 0.316749 -0.715002 N -4.530560 -1.136291 -1.225822 H -4.744440 -2.076250 -1.499813 C -5.579839 -0.175532 -1.028177 H -5.142439 0.807123 -1.098315 H -6.343884 -0.305230 -1.772689 H -5.957538 -0.330023 -0.006917 NMA-30water-NPT-pos-1_06129 FINAL SINGLE POINT ENERGY -248.234098362259 Magnitude (Debye) : 4.00808 C -2.177400 -1.936075 -1.493008 H -2.593907 -2.942790 -1.630302 H -1.365767 -2.001247 -0.742461 H -1.689448 -1.719237 -2.452620 C -3.247060 -0.811862 -1.096541 O -2.954100 0.313402 -0.716765 N -4.528375 -1.136437 -1.224685 H -4.743473 -2.075385 -1.528261 C -5.575519 -0.178721 -1.028584 H -5.145535 0.813669 -1.093420 H -6.361975 -0.299290 -1.760191 H -5.956305 -0.342669 -0.014938 NMA-30water-NPT-pos-1_06130 FINAL SINGLE POINT ENERGY -248.233929159573 Magnitude (Debye) : 4.07447 C -2.176363 -1.932767 -1.487473 H -2.621122 -2.936007 -1.621330 H -1.384204 -1.991314 -0.724587 H -1.691003 -1.738000 -2.464924 C -3.248976 -0.818352 -1.098344 O -2.949141 0.310388 -0.718133 N -4.525557 -1.137475 -1.224105 H -4.746008 -2.074651 -1.557016 C -5.571226 -0.181878 -1.028386 H -5.149006 0.822774 -1.088895 H -6.381215 -0.294480 -1.749316 H -5.957064 -0.352894 -0.025064 NMA-30water-NPT-pos-1_06131 FINAL SINGLE POINT ENERGY -248.233327434099 Magnitude (Debye) : 4.14570 C -2.175939 -1.929044 -1.481856 H -2.648511 -2.923025 -1.607589 H -1.407482 -1.980195 -0.709648 H -1.695925 -1.752580 -2.471321 C -3.250193 -0.825907 -1.100693 O -2.943682 0.307565 -0.719162 N -4.522361 -1.139676 -1.224246 H -4.751193 -2.071114 -1.584750 C -5.567180 -0.184770 -1.027828 H -5.153490 0.831877 -1.084691 H -6.398597 -0.290876 -1.739142 H -5.960046 -0.360742 -0.034942 NMA-30water-NPT-pos-1_06132 FINAL SINGLE POINT ENERGY -248.232745903271 Magnitude (Debye) : 4.21478 C -2.176438 -1.925042 -1.476445 H -2.674722 -2.904123 -1.589191 H -1.432769 -1.968499 -0.696400 H -1.704218 -1.762934 -2.470012 C -3.250460 -0.834050 -1.103485 O -2.937826 0.304747 -0.719929 N -4.519047 -1.143190 -1.225233 H -4.758227 -2.063026 -1.610387 C -5.563569 -0.187188 -1.027146 H -5.159434 0.838586 -1.080786 H -6.411324 -0.288553 -1.728943 H -5.965336 -0.366421 -0.042292 NMA-30water-NPT-pos-1_06133 FINAL SINGLE POINT ENERGY -248.232447982935 Magnitude (Debye) : 4.27449 C -2.178175 -1.920809 -1.471408 H -2.699045 -2.881075 -1.566704 H -1.456762 -1.956765 -0.682905 H -1.715118 -1.768942 -2.460972 C -3.249566 -0.842263 -1.106592 O -2.931673 0.301724 -0.720515 N -4.515841 -1.147998 -1.227120 H -4.766542 -2.050421 -1.633463 C -5.560516 -0.189009 -1.026472 H -5.166849 0.841339 -1.077193 H -6.417496 -0.287645 -1.718604 H -5.972621 -0.370170 -0.045652 NMA-30water-NPT-pos-1_06134 FINAL SINGLE POINT ENERGY -248.232351377125 Magnitude (Debye) : 4.31799 C -2.181385 -1.916328 -1.466727 H -2.721403 -2.856836 -1.541033 H -1.476648 -1.945401 -0.667441 H -1.727134 -1.770461 -2.446006 C -3.247365 -0.850033 -1.109871 O -2.925309 0.298301 -0.720997 N -4.512904 -1.153902 -1.229871 H -4.775890 -2.035103 -1.654291 C -5.558070 -0.190227 -1.025783 H -5.175224 0.839770 -1.073959 H -6.416497 -0.288359 -1.708764 H -5.981039 -0.372154 -0.044860 NMA-30water-NPT-pos-1_06135 FINAL SINGLE POINT ENERGY -248.232147221057 Magnitude (Debye) : 4.34009 C -2.186155 -1.911568 -1.462148 H -2.742129 -2.834910 -1.513282 H -1.491005 -1.934653 -0.649515 H -1.738236 -1.767412 -2.428445 C -3.243818 -0.856899 -1.113183 O -2.918807 0.294316 -0.721438 N -4.510323 -1.160575 -1.233371 H -4.786316 -2.020100 -1.673884 C -5.556210 -0.190961 -1.024910 H -5.183578 0.834778 -1.071154 H -6.409087 -0.290953 -1.700751 H -5.989263 -0.372443 -0.040998 NMA-30water-NPT-pos-1_06136 FINAL SINGLE POINT ENERGY -248.231791419125 Magnitude (Debye) : 4.33802 C -2.192406 -1.906547 -1.457235 H -2.761528 -2.818431 -1.484617 H -1.500108 -1.924645 -0.630316 H -1.746279 -1.759910 -2.412275 C -3.239019 -0.862486 -1.116407 O -2.912228 0.289665 -0.721886 N -4.508132 -1.167641 -1.237460 H -4.797951 -2.008576 -1.693533 C -5.554859 -0.191428 -1.023608 H -5.190626 0.828286 -1.068874 H -6.397206 -0.295689 -1.696349 H -5.995804 -0.371085 -0.035858 NMA-30water-NPT-pos-1_06137 FINAL SINGLE POINT ENERGY -248.231666019690 Magnitude (Debye) : 4.31151 C -2.199931 -1.901389 -1.451539 H -2.779362 -2.809233 -1.456197 H -1.505446 -1.915430 -0.612261 H -1.749682 -1.748434 -2.400673 C -3.233206 -0.866535 -1.119453 O -2.905625 0.284316 -0.722369 N -4.506342 -1.174782 -1.241990 H -4.810621 -2.002473 -1.714098 C -5.553905 -0.191890 -1.021647 H -5.195063 0.822670 -1.067243 H -6.383404 -0.302742 -1.697355 H -5.999406 -0.368202 -0.031250 NMA-30water-NPT-pos-1_06138 FINAL SINGLE POINT ENERGY -248.231982465027 Magnitude (Debye) : 4.26190 C -2.208429 -1.896344 -1.444799 H -2.794584 -2.807371 -1.429184 H -1.508877 -1.907035 -0.597995 H -1.748116 -1.733982 -2.394531 C -3.226752 -0.868916 -1.122269 O -2.899045 0.278314 -0.722894 N -4.504977 -1.181810 -1.246872 H -4.823509 -2.001641 -1.735416 C -5.553235 -0.192580 -1.018912 H -5.195904 0.819891 -1.066404 H -6.369971 -0.312077 -1.704933 H -5.999351 -0.364071 -0.028423 NMA-30water-NPT-pos-1_06139 FINAL SINGLE POINT ENERGY -248.232398741091 Magnitude (Debye) : 4.19249 C -2.217532 -1.891745 -1.437045 H -2.805548 -2.811363 -1.404745 H -1.511896 -1.899473 -0.589480 H -1.742715 -1.718062 -2.392051 C -3.220128 -0.869626 -1.124838 O -2.892522 0.271782 -0.723447 N -4.504072 -1.188654 -1.252083 H -4.835169 -2.004102 -1.756299 C -5.552760 -0.193639 -1.015477 H -5.192785 0.820661 -1.066508 H -6.358070 -0.323315 -1.718969 H -5.995624 -0.359142 -0.027728 NMA-30water-NPT-pos-1_06140 FINAL SINGLE POINT ENERGY -248.232383457106 Magnitude (Debye) : 4.10879 C -2.226840 -1.887953 -1.428548 H -2.810576 -2.818946 -1.383989 H -1.515224 -1.892736 -0.587465 H -1.735601 -1.702467 -2.389787 C -3.213862 -0.868778 -1.127171 O -2.886070 0.264909 -0.723990 N -4.503650 -1.195290 -1.257626 H -4.843943 -2.007188 -1.775119 C -5.552420 -0.195092 -1.011632 H -5.186072 0.824102 -1.067674 H -6.347433 -0.335674 -1.737812 H -5.988911 -0.354016 -0.028526 NMA-30water-NPT-pos-1_06141 FINAL SINGLE POINT ENERGY -248.231871516522 Magnitude (Debye) : 4.01858 C -2.235957 -1.885296 -1.419701 H -2.808518 -2.827896 -1.367848 H -1.518682 -1.886791 -0.591332 H -1.729092 -1.688919 -2.384263 C -3.208488 -0.866582 -1.129297 O -2.879681 0.257938 -0.724461 N -4.503690 -1.201658 -1.263481 H -4.848475 -2.008759 -1.790546 C -5.552148 -0.196869 -1.007831 H -5.176705 0.828106 -1.069956 H -6.336801 -0.348062 -1.758632 H -5.980432 -0.349365 -0.029388 NMA-30water-NPT-pos-1_06142 FINAL SINGLE POINT ENERGY -248.231197170360 Magnitude (Debye) : 3.93120 C -2.244536 -1.884027 -1.410906 H -2.799099 -2.836635 -1.356971 H -1.521283 -1.881567 -0.599239 H -1.725026 -1.678784 -2.373194 C -3.204487 -0.863332 -1.131259 O -2.873324 0.251146 -0.724781 N -4.504107 -1.207620 -1.269572 H -4.848074 -2.007943 -1.802055 C -5.551849 -0.198868 -1.004582 H -5.165863 0.830178 -1.073310 H -6.324781 -0.359284 -1.778207 H -5.971608 -0.345824 -0.028602 NMA-30water-NPT-pos-1_06143 FINAL SINGLE POINT ENERGY -248.230820751620 Magnitude (Debye) : 3.85635 C -2.252293 -1.884292 -1.402492 H -2.783012 -2.844563 -1.351650 H -1.521551 -1.876956 -0.608559 H -1.724386 -1.672888 -2.356067 C -3.202254 -0.859386 -1.133102 O -2.866947 0.244819 -0.724857 N -4.504755 -1.212950 -1.275758 H -4.842860 -2.005365 -1.810136 C -5.551389 -0.201012 -1.002311 H -5.154629 0.828277 -1.077593 H -6.310592 -0.368281 -1.793741 H -5.963634 -0.343857 -0.024939 NMA-30water-NPT-pos-1_06144 FINAL SINGLE POINT ENERGY -248.230826781451 Magnitude (Debye) : 3.80314 C -2.259014 -1.886117 -1.394651 H -2.761807 -2.852158 -1.351797 H -1.518108 -1.872828 -0.616585 H -1.727138 -1.671445 -2.334244 C -3.202059 -0.855151 -1.134873 O -2.860497 0.239234 -0.724598 N -4.505454 -1.217358 -1.281841 H -4.833686 -2.002924 -1.816171 C -5.550629 -0.203287 -1.001264 H -5.143756 0.821388 -1.082586 H -6.294486 -0.374306 -1.803466 H -5.957123 -0.343665 -0.018354 NMA-30water-NPT-pos-1_06145 FINAL SINGLE POINT ENERGY -248.230999647053 Magnitude (Debye) : 3.77906 C -2.264539 -1.889422 -1.387389 H -2.737604 -2.860781 -1.356960 H -1.510387 -1.869062 -0.621350 H -1.732226 -1.674051 -2.310772 C -3.204038 -0.851055 -1.136616 O -2.853935 0.234632 -0.723927 N -4.506029 -1.220556 -1.287614 H -4.821817 -2.003066 -1.821953 C -5.549458 -0.205749 -1.001450 H -5.133548 0.809764 -1.088028 H -6.277840 -0.377030 -1.806960 H -5.951996 -0.345172 -0.010196 NMA-30water-NPT-pos-1_06146 FINAL SINGLE POINT ENERGY -248.231116239261 Magnitude (Debye) : 3.78843 C -2.268751 -1.894055 -1.380529 H -2.712664 -2.872159 -1.366389 H -1.499130 -1.865614 -0.622181 H -1.737806 -1.679782 -2.289789 C -3.208181 -0.847510 -1.138359 O -2.847252 0.231190 -0.722792 N -4.506365 -1.222342 -1.292923 H -4.808414 -2.007633 -1.828879 C -5.547801 -0.208516 -1.002683 H -5.123855 0.794887 -1.093657 H -6.263017 -0.376560 -1.805197 H -5.947683 -0.348105 -0.002751 NMA-30water-NPT-pos-1_06147 FINAL SINGLE POINT ENERGY -248.231199142178 Magnitude (Debye) : 3.83086 C -2.271564 -1.899852 -1.373791 H -2.688895 -2.887558 -1.379127 H -1.486313 -1.862561 -0.619683 H -1.741814 -1.687450 -2.275412 C -3.214335 -0.844860 -1.140105 O -2.840481 0.228995 -0.721183 N -4.506445 -1.222687 -1.297729 H -4.794091 -2.016768 -1.837170 C -5.545622 -0.211731 -1.004662 H -5.114172 0.779132 -1.099235 H -6.252944 -0.373358 -1.800259 H -5.943466 -0.352122 0.001627 NMA-30water-NPT-pos-1_06148 FINAL SINGLE POINT ENERGY -248.231489819615 Magnitude (Debye) : 3.90102 C -2.272918 -1.906674 -1.366957 H -2.667477 -2.906994 -1.394097 H -1.474530 -1.860111 -0.615220 H -1.742854 -1.696005 -2.270207 C -3.222199 -0.843339 -1.141820 O -2.833696 0.228031 -0.719129 N -4.506339 -1.221747 -1.302123 H -4.778866 -2.028684 -1.845688 C -5.542920 -0.215519 -1.007094 H -5.103880 0.765143 -1.104561 H -6.250389 -0.368063 -1.794619 H -5.938808 -0.356923 0.001330 NMA-30water-NPT-pos-1_06149 FINAL SINGLE POINT ENERGY -248.231934559255 Magnitude (Debye) : 3.99025 C -2.272773 -1.914429 -1.360013 H -2.648801 -2.928944 -1.410146 H -1.466185 -1.858565 -0.610248 H -1.740909 -1.704866 -2.274015 C -3.231327 -0.843044 -1.143422 O -2.827007 0.228176 -0.716706 N -4.506174 -1.219802 -1.306282 H -4.762529 -2.040499 -1.852515 C -5.539743 -0.219935 -1.009813 H -5.092594 0.755007 -1.109444 H -6.256999 -0.361235 -1.790101 H -5.933548 -0.362321 -0.003991 NMA-30water-NPT-pos-1_06150 FINAL SINGLE POINT ENERGY -248.232147521195 Magnitude (Debye) : 4.08902 C -2.271113 -1.923041 -1.353187 H -2.632705 -2.950798 -1.426068 H -1.462844 -1.858238 -0.605783 H -1.737319 -1.713966 -2.284012 C -3.241142 -0.843926 -1.144782 O -2.820549 0.229210 -0.714025 N -4.506081 -1.217160 -1.310403 H -4.745075 -2.049518 -1.855822 C -5.536199 -0.224919 -1.012861 H -5.080489 0.749530 -1.113679 H -6.272484 -0.353185 -1.787022 H -5.927951 -0.368265 -0.013294 NMA-30water-NPT-pos-1_06151 FINAL SINGLE POINT ENERGY -248.231603990123 Magnitude (Debye) : 4.18892 C -2.267993 -1.932415 -1.346864 H -2.618840 -2.969762 -1.440656 H -1.464880 -1.859390 -0.602083 H -1.734048 -1.723500 -2.295971 C -3.250957 -0.845809 -1.145730 O -2.814460 0.230844 -0.711217 N -4.506160 -1.214072 -1.314649 H -4.726951 -2.054229 -1.854548 C -5.532440 -0.230282 -1.016468 H -5.068403 0.748018 -1.117020 H -6.294526 -0.344009 -1.784134 H -5.922604 -0.374821 -0.024411 NMA-30water-NPT-pos-1_06152 FINAL SINGLE POINT ENERGY -248.230245129328 Magnitude (Debye) : 4.28367 C -2.263575 -1.942407 -1.341467 H -2.606976 -2.983735 -1.452800 H -1.471405 -1.862168 -0.598552 H -1.732816 -1.733629 -2.305759 C -3.260025 -0.848429 -1.146073 O -2.808876 0.232751 -0.708423 N -4.506469 -1.210697 -1.319119 H -4.709099 -2.054793 -1.848723 C -5.528649 -0.235735 -1.020941 H -5.057621 0.748686 -1.119212 H -6.319493 -0.333774 -1.779412 H -5.918186 -0.382087 -0.034705 NMA-30water-NPT-pos-1_06153 FINAL SINGLE POINT ENERGY -248.228507306094 Magnitude (Debye) : 4.36903 C -2.258137 -1.952812 -1.337359 H -2.597179 -2.991876 -1.461586 H -1.480527 -1.866594 -0.593873 H -1.734558 -1.744301 -2.310387 C -3.267604 -0.851479 -1.145617 O -2.803924 0.234598 -0.705777 N -4.507023 -1.207094 -1.323846 H -4.692834 -2.053036 -1.839440 C -5.525030 -0.240945 -1.026504 H -5.049493 0.749436 -1.120039 H -6.343543 -0.322709 -1.771080 H -5.915126 -0.390090 -0.042003 NMA-30water-NPT-pos-1_06154 FINAL SINGLE POINT ENERGY -248.227028868880 Magnitude (Debye) : 4.44173 C -2.252034 -1.963367 -1.334772 H -2.589885 -2.994815 -1.466388 H -1.489913 -1.872598 -0.586438 H -1.739216 -1.755190 -2.308516 C -3.273034 -0.854660 -1.144197 O -2.799719 0.236077 -0.703400 N -4.507799 -1.203249 -1.328825 H -4.679614 -2.051912 -1.828480 C -5.521811 -0.245606 -1.033178 H -5.045057 0.748595 -1.119383 H -6.363570 -0.311271 -1.758329 H -5.913317 -0.398673 -0.045434 NMA-30water-NPT-pos-1_06155 FINAL SINGLE POINT ENERGY -248.226253518510 Magnitude (Debye) : 4.49801 C -2.245634 -1.973764 -1.333731 H -2.585860 -2.994522 -1.466915 H -1.497608 -1.880101 -0.575040 H -1.745729 -1.765709 -2.300633 C -3.275817 -0.857724 -1.141697 O -2.796359 0.236935 -0.701389 N -4.508742 -1.199149 -1.334048 H -4.670721 -2.054374 -1.817582 C -5.519243 -0.249486 -1.040746 H -5.044806 0.745392 -1.117258 H -6.377798 -0.300102 -1.741602 H -5.912045 -0.407465 -0.045702 NMA-30water-NPT-pos-1_06156 FINAL SINGLE POINT ENERGY -248.226201006982 Magnitude (Debye) : 4.53254 C -2.239256 -1.983690 -1.334008 H -2.586052 -2.993781 -1.463190 H -1.502766 -1.889126 -0.559579 H -1.752166 -1.775064 -2.288979 C -3.275666 -0.860511 -1.138069 O -2.793925 0.236984 -0.699813 N -4.509762 -1.194865 -1.339566 H -4.666948 -2.061924 -1.807605 C -5.517566 -0.252449 -1.048793 H -5.048602 0.740152 -1.113813 H -6.386058 -0.289938 -1.722578 H -5.910234 -0.415950 -0.044616 NMA-30water-NPT-pos-1_06157 FINAL SINGLE POINT ENERGY -248.226626912957 Magnitude (Debye) : 4.53874 C -2.233142 -1.992878 -1.335137 H -2.591295 -2.995261 -1.455476 H -1.505864 -1.899836 -0.541344 H -1.756037 -1.782390 -2.277105 C -3.272534 -0.862967 -1.133339 O -2.792464 0.236115 -0.698712 N -4.510733 -1.190601 -1.345496 H -4.668439 -2.073744 -1.798118 C -5.516955 -0.254459 -1.056805 H -5.055724 0.734217 -1.109312 H -6.389772 -0.281512 -1.703924 H -5.906838 -0.423604 -0.044233 NMA-30water-NPT-pos-1_06158 FINAL SINGLE POINT ENERGY -248.227520792187 Magnitude (Debye) : 4.51143 C -2.227472 -2.001180 -1.336534 H -2.601900 -3.000408 -1.444181 H -1.508253 -1.912483 -0.522649 H -1.754904 -1.787013 -2.268815 C -3.266602 -0.865146 -1.127613 O -2.791985 0.234302 -0.698094 N -4.511479 -1.186646 -1.351994 H -4.674771 -2.087101 -1.787765 C -5.517481 -0.255556 -1.064272 H -5.065048 0.729602 -1.104108 H -6.391572 -0.275467 -1.688827 H -5.901196 -0.430024 -0.046073 NMA-30water-NPT-pos-1_06159 FINAL SINGLE POINT ENERGY -248.229198156279 Magnitude (Debye) : 4.44927 C -2.222373 -2.008592 -1.337685 H -2.617347 -3.008717 -1.429834 H -1.511396 -1.927278 -0.506053 H -1.747226 -1.788805 -2.266568 C -3.258232 -0.867194 -1.121065 O -2.792443 0.231594 -0.697936 N -4.511776 -1.183268 -1.359190 H -4.685159 -2.098689 -1.775059 C -5.519097 -0.255821 -1.070784 H -5.075342 0.728372 -1.098607 H -6.394391 -0.272285 -1.680260 H -5.893225 -0.435010 -0.050675 NMA-30water-NPT-pos-1_06160 FINAL SINGLE POINT ENERGY -248.231710809657 Magnitude (Debye) : 4.35661 C -2.217909 -2.015214 -1.338312 H -2.636269 -3.017924 -1.413152 H -1.516224 -1.944277 -0.493600 H -1.733064 -1.788457 -2.270158 C -3.247908 -0.869329 -1.113924 O -2.793737 0.228108 -0.698178 N -4.511361 -1.180616 -1.367134 H -4.698688 -2.106009 -1.759041 C -5.521676 -0.255321 -1.076116 H -5.085644 0.731888 -1.093256 H -6.400184 -0.272252 -1.680087 H -5.883450 -0.438599 -0.057492 NMA-30water-NPT-pos-1_06161 FINAL SINGLE POINT ENERGY -248.234365043767 Magnitude (Debye) : 4.24320 C -2.214087 -2.021177 -1.338406 H -2.656799 -3.024974 -1.395099 H -1.522802 -1.963330 -0.486313 H -1.714099 -1.787407 -2.276749 C -3.236175 -0.871811 -1.106456 O -2.795712 0.224019 -0.698734 N -4.509965 -1.178665 -1.375784 H -4.714503 -2.108193 -1.739572 C -5.525074 -0.254072 -1.080269 H -5.095542 0.740226 -1.088543 H -6.408885 -0.275443 -1.688417 H -5.872906 -0.441039 -0.065071 NMA-30water-NPT-pos-1_06162 FINAL SINGLE POINT ENERGY -248.236354243108 Magnitude (Debye) : 4.12251 C -2.210883 -2.026588 -1.338135 H -2.677075 -3.027181 -1.376880 H -1.530287 -1.984094 -0.483995 H -1.692950 -1.787411 -2.282260 C -3.223595 -0.874914 -1.098950 O -2.798184 0.219536 -0.699491 N -4.507356 -1.177215 -1.385017 H -4.731943 -2.106225 -1.717279 C -5.529161 -0.252040 -1.083447 H -5.105225 0.752097 -1.084979 H -6.418379 -0.281726 -1.703613 H -5.862922 -0.442715 -0.071497 NMA-30water-NPT-pos-1_06163 FINAL SINGLE POINT ENERGY -248.237384669116 Magnitude (Debye) : 4.00920 C -2.208275 -2.031509 -1.337727 H -2.695694 -3.023069 -1.359833 H -1.537128 -2.006094 -0.485330 H -1.672300 -1.790049 -2.283015 C -3.210715 -0.878896 -1.091695 O -2.800961 0.214894 -0.700327 N -4.503375 -1.175944 -1.394661 H -4.750594 -2.102561 -1.693252 C -5.533815 -0.249173 -1.085959 H -5.115285 0.765327 -1.083049 H -6.425496 -0.290776 -1.722956 H -5.854827 -0.444031 -0.075051 NMA-30water-NPT-pos-1_06164 FINAL SINGLE POINT ENERGY -248.237815887279 Magnitude (Debye) : 3.91592 C -2.206250 -2.035957 -1.337360 H -2.712002 -3.012753 -1.345290 H -1.541472 -2.028807 -0.488284 H -1.654253 -1.796390 -2.276814 C -3.198048 -0.883971 -1.084965 O -2.803865 0.210326 -0.701120 N -4.497965 -1.174495 -1.404537 H -4.770173 -2.100097 -1.668572 C -5.538904 -0.245466 -1.088102 H -5.126410 0.777605 -1.083147 H -6.427301 -0.302117 -1.743520 H -5.849636 -0.445267 -0.074921 NMA-30water-NPT-pos-1_06165 FINAL SINGLE POINT ENERGY -248.238084641285 Magnitude (Debye) : 3.85025 C -2.204788 -2.039910 -1.337091 H -2.726189 -2.997945 -1.334432 H -1.541753 -2.051739 -0.490781 H -1.639966 -1.806834 -2.263382 C -3.186050 -0.890271 -1.078996 O -2.806754 0.206040 -0.701761 N -4.491194 -1.172606 -1.414502 H -4.790199 -2.100709 -1.643849 C -5.544270 -0.240999 -1.090070 H -5.139103 0.787152 -1.085511 H -6.422018 -0.315192 -1.762880 H -5.847842 -0.446478 -0.071640 NMA-30water-NPT-pos-1_06166 FINAL SINGLE POINT ENERGY -248.238096712474 Magnitude (Debye) : 3.81335 C -2.203829 -2.043332 -1.336799 H -2.739177 -2.981592 -1.328163 H -1.537305 -2.074466 -0.491469 H -1.629472 -1.821085 -2.244419 C -3.175104 -0.897820 -1.073969 O -2.809519 0.202196 -0.702165 N -4.483251 -1.170188 -1.424460 H -4.809644 -2.104199 -1.619077 C -5.549723 -0.235946 -1.091924 H -5.153512 0.793163 -1.090198 H -6.409444 -0.329449 -1.779540 H -5.849409 -0.447499 -0.066976 NMA-30water-NPT-pos-1_06167 FINAL SINGLE POINT ENERGY -248.237381215048 Magnitude (Debye) : 3.80109 C -2.203273 -2.046217 -1.336169 H -2.752256 -2.967138 -1.327030 H -1.528702 -2.096624 -0.490174 H -1.621672 -1.838236 -2.223332 C -3.165507 -0.906505 -1.069994 O -2.812088 0.198889 -0.702275 N -4.474429 -1.167326 -1.434348 H -4.826868 -2.108437 -1.593903 C -5.555025 -0.230568 -1.093619 H -5.169357 0.795973 -1.097094 H -6.390967 -0.344432 -1.793136 H -5.853924 -0.448049 -0.063302 NMA-30water-NPT-pos-1_06168 FINAL SINGLE POINT ENERGY -248.235872770831 Magnitude (Debye) : 3.80686 C -2.203010 -2.048646 -1.334755 H -2.766473 -2.957473 -1.331206 H -1.517630 -2.117885 -0.487797 H -1.614617 -1.856974 -2.204532 C -3.157454 -0.916069 -1.067108 O -2.814410 0.196135 -0.702065 N -4.465060 -1.164188 -1.444097 H -4.839969 -2.110569 -1.568074 C -5.559886 -0.225176 -1.095053 H -5.185955 0.796958 -1.105950 H -6.369270 -0.359862 -1.804414 H -5.860798 -0.447879 -0.062796 NMA-30water-NPT-pos-1_06169 FINAL SINGLE POINT ENERGY -248.234033920329 Magnitude (Debye) : 3.82407 C -2.202947 -2.050821 -1.332125 H -2.781989 -2.953929 -1.340531 H -1.506346 -2.137958 -0.485730 H -1.606294 -1.875946 -2.192095 C -3.151038 -0.926117 -1.065277 O -2.816445 0.193874 -0.701533 N -4.455454 -1.160925 -1.453613 H -4.847314 -2.108380 -1.541717 C -5.563969 -0.220084 -1.096133 H -5.202361 0.798152 -1.116427 H -6.347716 -0.375645 -1.814910 H -5.869448 -0.446891 -0.066778 NMA-30water-NPT-pos-1_06170 FINAL SINGLE POINT ENERGY -248.232440200171 Magnitude (Debye) : 3.84752 C -2.202995 -2.053056 -1.328049 H -2.797784 -2.955907 -1.354552 H -1.497022 -2.156609 -0.485195 H -1.595755 -1.894148 -2.188115 C -3.146254 -0.936149 -1.064410 O -2.818156 0.191977 -0.700698 N -4.445862 -1.157603 -1.462776 H -4.847986 -2.101174 -1.515357 C -5.566943 -0.215561 -1.096853 H -5.217618 0.801580 -1.128146 H -6.329410 -0.391779 -1.826263 H -5.879411 -0.445216 -0.075344 NMA-30water-NPT-pos-1_06171 FINAL SINGLE POINT ENERGY -248.231029292199 Magnitude (Debye) : 3.87377 C -2.203033 -2.055715 -1.322616 H -2.811936 -2.961334 -1.372530 H -1.491214 -2.173705 -0.486761 H -1.583867 -1.911062 -2.191744 C -3.143019 -0.945605 -1.064379 O -2.819507 0.190268 -0.699587 N -4.436464 -1.154186 -1.471458 H -4.842044 -2.090072 -1.489765 C -5.568544 -0.211779 -1.097369 H -5.231062 0.808452 -1.140712 H -6.316227 -0.408128 -1.839337 H -5.890415 -0.443212 -0.087329 NMA-30water-NPT-pos-1_06172 FINAL SINGLE POINT ENERGY -248.229339404070 Magnitude (Debye) : 3.90096 C -2.202922 -2.059142 -1.316210 H -2.822292 -2.967636 -1.393455 H -1.489568 -2.189251 -0.490108 H -1.572994 -1.926473 -2.199736 C -3.141186 -0.953911 -1.065036 O -2.820473 0.188550 -0.698236 N -4.427392 -1.150545 -1.479546 H -4.830531 -2.077792 -1.465753 C -5.568625 -0.208799 -1.098019 H -5.242516 0.818587 -1.153700 H -6.308299 -0.424209 -1.853637 H -5.902367 -0.441399 -0.100623 NMA-30water-NPT-pos-1_06173 FINAL SINGLE POINT ENERGY -248.227361508386 Magnitude (Debye) : 3.92797 C -2.202560 -2.063603 -1.309384 H -2.827143 -2.972649 -1.416104 H -1.491742 -2.203414 -0.494010 H -1.565888 -1.940176 -2.207991 C -3.140560 -0.960546 -1.066228 O -2.821041 0.186628 -0.696681 N -4.418762 -1.146521 -1.486962 H -4.815160 -2.067858 -1.443986 C -5.567166 -0.206582 -1.099261 H -5.252262 0.830427 -1.166638 H -6.304302 -0.439160 -1.867455 H -5.915224 -0.440308 -0.112844 NMA-30water-NPT-pos-1_06174 FINAL SINGLE POINT ENERGY -248.225670846858 Magnitude (Debye) : 3.95378 C -2.201935 -2.069242 -1.302711 H -2.825685 -2.975201 -1.439156 H -1.496563 -2.216514 -0.496548 H -1.564620 -1.951803 -2.212989 C -3.140906 -0.965092 -1.067805 O -2.821209 0.184342 -0.694953 N -4.410721 -1.142009 -1.493673 H -4.797694 -2.063255 -1.424927 C -5.564252 -0.205043 -1.101537 H -5.260807 0.841621 -1.179004 H -6.302271 -0.451937 -1.878617 H -5.928745 -0.440276 -0.122240 NMA-30water-NPT-pos-1_06175 FINAL SINGLE POINT ENERGY -248.224889106017 Magnitude (Debye) : 3.97588 C -2.201123 -2.076059 -1.296667 H -2.818207 -2.975369 -1.461340 H -1.502455 -2.228949 -0.495590 H -1.569990 -1.960802 -2.212598 C -3.141955 -0.967273 -1.069635 O -2.820984 0.181586 -0.693077 N -4.403482 -1.137053 -1.499684 H -4.779304 -2.065027 -1.408950 C -5.560050 -0.204106 -1.105136 H -5.268598 0.849870 -1.190288 H -6.300435 -0.461598 -1.885333 H -5.942239 -0.441293 -0.128408 NMA-30water-NPT-pos-1_06176 FINAL SINGLE POINT ENERGY -248.225116295782 Magnitude (Debye) : 3.99006 C -2.200245 -2.083909 -1.291535 H -2.806075 -2.974451 -1.481571 H -1.508074 -2.241072 -0.489494 H -1.581332 -1.966483 -2.206367 C -3.143422 -0.966990 -1.071601 O -2.820367 0.178325 -0.691062 N -4.397311 -1.131875 -1.505019 H -4.760331 -2.071742 -1.396504 C -5.554780 -0.203748 -1.110125 H -5.275795 0.853641 -1.200063 H -6.297733 -0.467543 -1.886762 H -5.954477 -0.442978 -0.132398 NMA-30water-NPT-pos-1_06177 FINAL SINGLE POINT ENERGY -248.225872792700 Magnitude (Debye) : 3.99140 C -2.199426 -2.092532 -1.287331 H -2.791479 -2.974677 -1.499050 H -1.512919 -2.253040 -0.477795 H -1.596575 -1.968075 -2.195537 C -3.145023 -0.964322 -1.073610 O -2.819343 0.174600 -0.688907 N -4.392469 -1.126807 -1.509713 H -4.740605 -2.080264 -1.388149 C -5.548665 -0.204007 -1.116367 H -5.282165 0.852583 -1.208059 H -6.294030 -0.469638 -1.883241 H -5.963880 -0.444743 -0.136118 NMA-30water-NPT-pos-1_06178 FINAL SINGLE POINT ENERGY -248.226750772504 Magnitude (Debye) : 3.97603 C -2.198764 -2.101605 -1.283805 H -2.776936 -2.978585 -1.513275 H -1.517553 -2.264745 -0.461509 H -1.612536 -1.964809 -2.182769 C -3.146495 -0.959524 -1.075597 O -2.817871 0.170528 -0.686588 N -4.389141 -1.122182 -1.513804 H -4.720016 -2.087223 -1.384429 C -5.541888 -0.204967 -1.123593 H -5.287081 0.847614 -1.214195 H -6.290096 -0.468238 -1.876240 H -5.968870 -0.446020 -0.141457 NMA-30water-NPT-pos-1_06179 FINAL SINGLE POINT ENERGY -248.227739145242 Magnitude (Debye) : 3.94257 C -2.198359 -2.110818 -1.280530 H -2.764587 -2.988107 -1.523945 H -1.523280 -2.275868 -0.442804 H -1.625582 -1.956051 -2.171403 C -3.147633 -0.953000 -1.077531 O -2.815877 0.166295 -0.684065 N -4.387388 -1.118242 -1.517348 H -4.698905 -2.090286 -1.385696 C -5.534569 -0.206725 -1.131480 H -5.289624 0.840670 -1.218577 H -6.287378 -0.464095 -1.868057 H -5.968244 -0.446458 -0.149538 NMA-30water-NPT-pos-1_06180 FINAL SINGLE POINT ENERGY -248.229141547526 Magnitude (Debye) : 3.89306 C -2.198320 -2.119935 -1.277098 H -2.755531 -3.003663 -1.530808 H -1.531497 -2.286014 -0.424257 H -1.632688 -1.941564 -2.164098 C -3.148312 -0.945272 -1.079424 O -2.813272 0.162136 -0.681274 N -4.387134 -1.115090 -1.520412 H -4.678191 -2.088866 -1.391999 C -5.526771 -0.209357 -1.139743 H -5.288789 0.834117 -1.221451 H -6.287519 -0.458136 -1.861239 H -5.961436 -0.446029 -0.160330 NMA-30water-NPT-pos-1_06181 FINAL SINGLE POINT ENERGY -248.230925409484 Magnitude (Debye) : 3.83334 C -2.198749 -2.128813 -1.273316 H -2.749576 -3.023800 -1.533586 H -1.543107 -2.294838 -0.408067 H -1.632530 -1.921846 -2.161363 C -3.148507 -0.936936 -1.081328 O -2.809959 0.158313 -0.678139 N -4.388186 -1.112686 -1.523090 H -4.659270 -2.084261 -1.403072 C -5.518553 -0.212863 -1.148209 H -5.283739 0.829900 -1.223148 H -6.291649 -0.451164 -1.857806 H -5.948630 -0.445031 -0.172614 NMA-30water-NPT-pos-1_06182 FINAL SINGLE POINT ENERGY -248.232478671193 Magnitude (Debye) : 3.77255 C -2.199715 -2.137350 -1.269292 H -2.745576 -3.045660 -1.532074 H -1.558193 -2.302125 -0.395496 H -1.625855 -1.898356 -2.161076 C -3.148285 -0.928613 -1.083333 O -2.805859 0.155093 -0.674580 N -4.390264 -1.110883 -1.525490 H -4.643773 -2.079253 -1.418429 C -5.510030 -0.217132 -1.156858 H -5.274049 0.828760 -1.224025 H -6.299719 -0.443600 -1.858576 H -5.930715 -0.444004 -0.184268 NMA-30water-NPT-pos-1_06183 FINAL SINGLE POINT ENERGY -248.233323962930 Magnitude (Debye) : 3.72193 C -2.201251 -2.145432 -1.265352 H -2.742095 -3.065966 -1.526334 H -1.575975 -2.307815 -0.386599 H -1.614886 -1.873376 -2.159465 C -3.147785 -0.920898 -1.085544 O -2.800924 0.152709 -0.670529 N -4.393048 -1.109501 -1.527733 H -4.633174 -2.077036 -1.437526 C -5.501405 -0.221931 -1.165794 H -5.259815 0.829915 -1.224433 H -6.310294 -0.435440 -1.862970 H -5.909054 -0.443551 -0.192877 NMA-30water-NPT-pos-1_06184 FINAL SINGLE POINT ENERGY -248.233558580699 Magnitude (Debye) : 3.69197 C -2.203383 -2.152888 -1.261889 H -2.738023 -3.082011 -1.516855 H -1.594987 -2.311982 -0.380272 H -1.602253 -1.849547 -2.152761 C -3.147183 -0.914306 -1.088059 O -2.795147 0.151332 -0.665945 N -4.396217 -1.108444 -1.529937 H -4.628345 -2.079667 -1.459954 C -5.492963 -0.226938 -1.175146 H -5.241598 0.831434 -1.224725 H -6.320983 -0.426436 -1.869404 H -5.885108 -0.444113 -0.196588 NMA-30water-NPT-pos-1_06185 FINAL SINGLE POINT ENERGY -248.233592041975 Magnitude (Debye) : 3.68978 C -2.206132 -2.159492 -1.259224 H -2.732945 -3.092305 -1.504591 H -1.613460 -2.314772 -0.374629 H -1.590129 -1.829341 -2.138431 C -3.146650 -0.909226 -1.090943 O -2.788568 0.151037 -0.660826 N -4.399480 -1.107781 -1.532209 H -4.629272 -2.086840 -1.485491 C -5.485039 -0.231802 -1.184944 H -5.220249 0.831041 -1.225247 H -6.329239 -0.416356 -1.875994 H -5.860067 -0.445765 -0.194915 NMA-30water-NPT-pos-1_06186 FINAL SINGLE POINT ENERGY -248.233687596534 Magnitude (Debye) : 3.71760 C -2.209494 -2.164969 -1.257495 H -2.727252 -3.096839 -1.490907 H -1.629847 -2.316305 -0.367696 H -1.579738 -1.814646 -2.115743 C -3.146317 -0.905890 -1.094206 O -2.781269 0.151788 -0.655216 N -4.402570 -1.107744 -1.534647 H -4.635104 -2.095940 -1.513965 C -5.477944 -0.236211 -1.195045 H -5.196701 0.826926 -1.226342 H -6.333112 -0.405167 -1.881180 H -5.834690 -0.448156 -0.189059 NMA-30water-NPT-pos-1_06187 FINAL SINGLE POINT ENERGY -248.233765050664 Magnitude (Debye) : 3.77301 C -2.213421 -2.169031 -1.256599 H -2.722025 -3.097010 -1.477410 H -1.643357 -2.316586 -0.358211 H -1.571135 -1.806510 -2.085858 C -3.146250 -0.904351 -1.097790 O -2.773367 0.153433 -0.649210 N -4.405237 -1.108626 -1.537341 H -4.644480 -2.103352 -1.545071 C -5.471898 -0.239923 -1.205135 H -5.171791 0.818291 -1.228328 H -6.331730 -0.393101 -1.884145 H -5.809429 -0.450621 -0.181502 NMA-30water-NPT-pos-1_06188 FINAL SINGLE POINT ENERGY -248.233596665119 Magnitude (Debye) : 3.85013 C -2.217824 -2.171420 -1.256176 H -2.718738 -3.095161 -1.465721 H -1.654234 -2.315486 -0.346141 H -1.563136 -1.805010 -2.051653 C -3.146447 -0.904497 -1.101582 O -2.765003 0.155718 -0.642943 N -4.407237 -1.110664 -1.540368 H -4.655909 -2.106049 -1.578323 C -5.466976 -0.242785 -1.214801 H -5.146138 0.805561 -1.231477 H -6.325518 -0.380627 -1.885002 H -5.784690 -0.452397 -0.175133 NMA-30water-NPT-pos-1_06189 FINAL SINGLE POINT ENERGY -248.233026499112 Magnitude (Debye) : 3.94124 C -2.222622 -2.171982 -1.255682 H -2.718761 -3.093722 -1.457189 H -1.663623 -2.312823 -0.332598 H -1.553485 -1.809299 -2.017254 C -3.146847 -0.906085 -1.105432 O -2.756340 0.158319 -0.636581 N -4.408347 -1.113959 -1.543782 H -4.668078 -2.102686 -1.613160 C -5.463084 -0.244728 -1.223611 H -5.120111 0.790296 -1.236002 H -6.316157 -0.368370 -1.884780 H -5.761055 -0.452830 -0.172368 NMA-30water-NPT-pos-1_06190 FINAL SINGLE POINT ENERGY -248.232224836368 Magnitude (Debye) : 4.03802 C -2.227785 -2.170719 -1.254539 H -2.722811 -3.094172 -1.452643 H -1.673131 -2.308490 -0.319247 H -1.539462 -1.817976 -1.987063 C -3.147350 -0.908782 -1.109175 O -2.747559 0.160873 -0.630302 N -4.408388 -1.118448 -1.547609 H -4.680049 -2.094004 -1.649135 C -5.459992 -0.245751 -1.231198 H -5.093880 0.774808 -1.242046 H -6.306231 -0.356989 -1.885179 H -5.739361 -0.451507 -0.174551 NMA-30water-NPT-pos-1_06191 FINAL SINGLE POINT ENERGY -248.231702016412 Magnitude (Debye) : 4.13366 C -2.233315 -2.167789 -1.252328 H -2.730599 -3.096323 -1.452287 H -1.684296 -2.302556 -0.307591 H -1.519127 -1.829777 -1.964310 C -3.147834 -0.912215 -1.112656 O -2.738854 0.163017 -0.624286 N -4.407246 -1.123909 -1.551837 H -4.691329 -2.082587 -1.686054 C -5.457400 -0.245892 -1.237337 H -5.067578 0.761524 -1.249687 H -6.298467 -0.347022 -1.888021 H -5.720672 -0.448315 -0.181674 NMA-30water-NPT-pos-1_06192 FINAL SINGLE POINT ENERGY -248.231529914021 Magnitude (Debye) : 4.22353 C -2.239157 -2.163444 -1.248937 H -2.740935 -3.098426 -1.455762 H -1.698203 -2.295297 -0.298436 H -1.492690 -1.844235 -1.949766 C -3.148165 -0.916009 -1.115753 O -2.730431 0.164418 -0.618699 N -4.404895 -1.130027 -1.556424 H -4.701762 -2.071974 -1.724014 C -5.455021 -0.245185 -1.242007 H -5.041538 0.752250 -1.258933 H -6.294692 -0.338751 -1.894483 H -5.706166 -0.443438 -0.192383 NMA-30water-NPT-pos-1_06193 FINAL SINGLE POINT ENERGY -248.231340899267 Magnitude (Debye) : 4.30535 C -2.245141 -2.157960 -1.244571 H -2.752189 -3.097990 -1.462338 H -1.715264 -2.287180 -0.291647 H -1.462955 -1.861696 -1.941629 C -3.148210 -0.919819 -1.118376 O -2.722492 0.164790 -0.613687 N -4.401413 -1.136491 -1.561308 H -4.711199 -2.065177 -1.763217 C -5.452651 -0.243636 -1.245424 H -5.016503 0.747617 -1.269706 H -6.295014 -0.332142 -1.904486 H -5.696984 -0.437288 -0.204260 NMA-30water-NPT-pos-1_06194 FINAL SINGLE POINT ENERGY -248.230755243140 Magnitude (Debye) : 4.37689 C -2.251004 -2.151609 -1.239642 H -2.762853 -3.092771 -1.471115 H -1.735199 -2.278819 -0.286165 H -1.434332 -1.882701 -1.936651 C -3.147844 -0.923346 -1.120477 O -2.715225 0.163920 -0.609367 N -4.396991 -1.143087 -1.566430 H -4.719056 -2.063241 -1.803584 C -5.450182 -0.241222 -1.247988 H -4.993653 0.747000 -1.281804 H -6.297795 -0.326901 -1.916652 H -5.694028 -0.430375 -0.214476 NMA-30water-NPT-pos-1_06195 FINAL SINGLE POINT ENERGY -248.229883593328 Magnitude (Debye) : 4.43485 C -2.256467 -2.144641 -1.234615 H -2.771955 -3.081503 -1.481210 H -1.757178 -2.270919 -0.280270 H -1.411238 -1.907332 -1.931551 C -3.146957 -0.926346 -1.122042 O -2.708787 0.161664 -0.605829 N -4.391921 -1.149731 -1.571754 H -4.724128 -2.064824 -1.844423 C -5.447567 -0.237925 -1.250157 H -4.974405 0.748927 -1.294857 H -6.300436 -0.322611 -1.928861 H -5.697714 -0.423126 -0.220758 NMA-30water-NPT-pos-1_06196 FINAL SINGLE POINT ENERGY -248.229285418298 Magnitude (Debye) : 4.47438 C -2.261278 -2.137286 -1.229879 H -2.779266 -3.064259 -1.491880 H -1.780140 -2.264200 -0.272098 H -1.396860 -1.934942 -1.923927 C -3.145465 -0.928631 -1.123084 O -2.703296 0.157960 -0.603124 N -4.386530 -1.156404 -1.577259 H -4.724863 -2.067132 -1.884473 C -5.444774 -0.233779 -1.252289 H -4.960062 0.751723 -1.308334 H -6.300416 -0.318869 -1.939052 H -5.707763 -0.415724 -0.222370 NMA-30water-NPT-pos-1_06197 FINAL SINGLE POINT ENERGY -248.229305266598 Magnitude (Debye) : 4.49046 C -2.265239 -2.129740 -1.225655 H -2.785341 -3.042476 -1.502609 H -1.803189 -2.259303 -0.260325 H -1.392502 -1.964203 -1.912631 C -3.143321 -0.930075 -1.123653 O -2.698819 0.152817 -0.601273 N -4.381123 -1.163060 -1.582911 H -4.719919 -2.067414 -1.922295 C -5.441768 -0.228903 -1.254553 H -4.951463 0.754107 -1.321599 H -6.296087 -0.315382 -1.945842 H -5.723102 -0.408057 -0.220508 NMA-30water-NPT-pos-1_06198 FINAL SINGLE POINT ENERGY -248.229796634069 Magnitude (Debye) : 4.47940 C -2.268210 -2.122178 -1.221939 H -2.791380 -3.018668 -1.513120 H -1.825918 -2.256703 -0.244759 H -1.397340 -1.993311 -1.897882 C -3.140529 -0.930610 -1.123830 O -2.695375 0.146320 -0.600256 N -4.375922 -1.169553 -1.588635 H -4.708630 -2.064091 -1.956768 C -5.438504 -0.223500 -1.256919 H -4.948762 0.755575 -1.334002 H -6.287076 -0.312019 -1.948878 H -5.742000 -0.399832 -0.217798 NMA-30water-NPT-pos-1_06199 FINAL SINGLE POINT ENERGY -248.230080926332 Magnitude (Debye) : 4.44010 C -2.270153 -2.114784 -1.218509 H -2.798900 -2.995796 -1.523282 H -1.848469 -2.256660 -0.226519 H -1.408429 -2.020256 -1.881242 C -3.137154 -0.930244 -1.123732 O -2.692947 0.138627 -0.600016 N -4.371049 -1.175617 -1.594299 H -4.691243 -2.057255 -1.987447 C -5.434929 -0.217847 -1.259237 H -4.951356 0.756538 -1.344964 H -6.274353 -0.308825 -1.948924 H -5.762387 -0.390764 -0.217238 NMA-30water-NPT-pos-1_06200 FINAL SINGLE POINT ENERGY -248.229662483230 Magnitude (Debye) : 4.37499 C -2.271178 -2.107793 -1.214989 H -2.809200 -2.976382 -1.532925 H -1.871308 -2.259232 -0.207670 H -1.421081 -2.043139 -1.865374 C -3.133325 -0.929069 -1.123516 O -2.691489 0.129967 -0.600460 N -4.366542 -1.180893 -1.599719 H -4.668886 -2.048589 -2.014725 C -5.430995 -0.212256 -1.261321 H -4.958001 0.758197 -1.354049 H -6.260017 -0.305996 -1.947709 H -5.782232 -0.380755 -0.221161 NMA-30water-NPT-pos-1_06201 FINAL SINGLE POINT ENERGY -248.228783982761 Magnitude (Debye) : 4.29042 C -2.271546 -2.101520 -1.210993 H -2.822782 -2.961670 -1.541627 H -1.894871 -2.264326 -0.190519 H -1.429959 -2.060513 -1.853324 C -3.129230 -0.927269 -1.123374 O -2.690936 0.120641 -0.601461 N -4.362388 -1.184976 -1.604682 H -4.643284 -2.040753 -2.039675 C -5.426675 -0.207031 -1.263042 H -4.967090 0.762137 -1.360979 H -6.246714 -0.303818 -1.947475 H -5.799875 -0.369981 -0.230595 NMA-30water-NPT-pos-1_06202 FINAL SINGLE POINT ENERGY -248.228191709969 Magnitude (Debye) : 4.19595 C -2.271559 -2.096356 -1.206288 H -2.839020 -2.951331 -1.548662 H -1.919254 -2.271766 -0.176919 H -1.431002 -2.071602 -1.847193 C -3.125097 -0.925124 -1.123526 O -2.691207 0.111019 -0.602865 N -4.358561 -1.187515 -1.608993 H -4.616254 -2.036208 -2.063524 C -5.421988 -0.202418 -1.264397 H -4.977051 0.769680 -1.365608 H -6.236749 -0.302543 -1.950242 H -5.814256 -0.358919 -0.245010 NMA-30water-NPT-pos-1_06203 FINAL SINGLE POINT ENERGY -248.227992239533 Magnitude (Debye) : 4.10189 C -2.271411 -2.092709 -1.200927 H -2.856296 -2.943886 -1.553184 H -1.944063 -2.281345 -0.167786 H -1.423268 -2.076287 -1.846854 C -3.121174 -0.922992 -1.124203 O -2.692198 0.101527 -0.604495 N -4.355059 -1.188310 -1.612532 H -4.589207 -2.035861 -2.086878 C -5.417015 -0.198560 -1.265572 H -4.986746 0.781203 -1.367864 H -6.231152 -0.302242 -1.957012 H -5.825031 -0.348309 -0.262410 NMA-30water-NPT-pos-1_06204 FINAL SINGLE POINT ENERGY -248.227589667113 Magnitude (Debye) : 4.01804 C -2.271109 -2.090933 -1.195243 H -2.872504 -2.937544 -1.554546 H -1.968426 -2.292871 -0.162900 H -1.409233 -2.074931 -1.849790 C -3.117701 -0.921286 -1.125632 O -2.693785 0.092626 -0.606162 N -4.351910 -1.187363 -1.615296 H -4.562970 -2.038393 -2.109205 C -5.411899 -0.195470 -1.266935 H -4.995648 0.795775 -1.367707 H -6.229260 -0.302731 -1.967360 H -5.832533 -0.339055 -0.279755 NMA-30water-NPT-pos-1_06205 FINAL SINGLE POINT ENERGY -248.226575154189 Magnitude (Debye) : 3.95235 C -2.270538 -2.091261 -1.189721 H -2.885659 -2.930990 -1.552580 H -1.991135 -2.306191 -0.161003 H -1.393270 -2.068226 -1.852251 C -3.114885 -0.920429 -1.128008 O -2.695821 0.084775 -0.607676 N -4.349142 -1.184840 -1.617374 H -4.538036 -2.040863 -2.129043 C -5.406819 -0.193054 -1.268940 H -5.003742 0.811359 -1.365124 H -6.229094 -0.303608 -1.979681 H -5.837516 -0.332080 -0.293764 NMA-30water-NPT-pos-1_06206 FINAL SINGLE POINT ENERGY -248.225596424686 Magnitude (Debye) : 3.91084 C -2.269557 -2.093758 -1.184830 H -2.894382 -2.923872 -1.547751 H -2.010894 -2.321160 -0.160188 H -1.379682 -2.057123 -1.850731 C -3.112877 -0.920792 -1.131462 O -2.698153 0.078378 -0.608868 N -4.346750 -1.180968 -1.618899 H -4.514929 -2.040103 -2.144748 C -5.401959 -0.191167 -1.271978 H -5.011219 0.825471 -1.360162 H -6.228240 -0.304389 -1.991886 H -5.840695 -0.328139 -0.302009 NMA-30water-NPT-pos-1_06207 FINAL SINGLE POINT ENERGY -248.225538097104 Magnitude (Debye) : 3.89740 C -2.268070 -2.098323 -1.180886 H -2.898158 -2.916942 -1.541162 H -2.026581 -2.337543 -0.158549 H -1.371418 -2.042751 -1.842916 C -3.111745 -0.922629 -1.136032 O -2.700634 0.073733 -0.609610 N -4.344682 -1.175947 -1.619983 H -4.494422 -2.033999 -2.155275 C -5.397496 -0.189673 -1.276233 H -5.018180 0.835950 -1.352967 H -6.224722 -0.304660 -2.002131 H -5.842266 -0.327663 -0.303867 NMA-30water-NPT-pos-1_06208 FINAL SINGLE POINT ENERGY -248.226636233130 Magnitude (Debye) : 3.91324 C -2.266043 -2.104717 -1.177979 H -2.897363 -2.911920 -1.534427 H -2.037492 -2.354885 -0.154890 H -1.369503 -2.026300 -1.828079 C -3.111459 -0.926018 -1.141635 O -2.703149 0.070987 -0.609835 N -4.342849 -1.169907 -1.620692 H -4.477538 -2.022180 -2.160646 C -5.393585 -0.188485 -1.281622 H -5.024453 0.841543 -1.343806 H -6.217560 -0.304171 -2.009326 H -5.841736 -0.330711 -0.300743 NMA-30water-NPT-pos-1_06209 FINAL SINGLE POINT ENERGY -248.228185393428 Magnitude (Debye) : 3.95685 C -2.263537 -2.112635 -1.175948 H -2.893025 -2.911065 -1.529404 H -2.043458 -2.372442 -0.149168 H -1.372898 -2.008875 -1.807135 C -3.111897 -0.930843 -1.148064 O -2.705635 0.070120 -0.609550 N -4.341155 -1.162897 -1.621040 H -4.465451 -2.006144 -2.162040 C -5.390346 -0.187582 -1.287838 H -5.029573 0.842177 -1.333046 H -6.207027 -0.302880 -2.013394 H -5.838212 -0.337036 -0.295421 NMA-30water-NPT-pos-1_06210 FINAL SINGLE POINT ENERGY -248.229309818787 Magnitude (Debye) : 4.02423 C -2.260742 -2.121779 -1.174442 H -2.886313 -2.916465 -1.527817 H -2.044833 -2.389247 -0.142416 H -1.378646 -1.991336 -1.782470 C -3.112857 -0.936810 -1.154996 O -2.708086 0.070949 -0.608838 N -4.339528 -1.154921 -1.621021 H -4.459316 -1.988817 -2.161514 C -5.387837 -0.186998 -1.294444 H -5.032864 0.838931 -1.321110 H -6.194626 -0.300940 -2.015305 H -5.830897 -0.346214 -0.290986 NMA-30water-NPT-pos-1_06211 FINAL SINGLE POINT ENERGY -248.229812588754 Magnitude (Debye) : 4.10923 C -2.257979 -2.131929 -1.173029 H -2.877901 -2.929219 -1.530840 H -2.042353 -2.404304 -0.136214 H -1.382488 -1.974190 -1.757409 C -3.114079 -0.943502 -1.162031 O -2.710543 0.073173 -0.607841 N -4.337943 -1.146003 -1.620653 H -4.460069 -1.973500 -2.161303 C -5.386043 -0.186790 -1.300974 H -5.033610 0.833709 -1.308417 H -6.182768 -0.298632 -2.016844 H -5.819522 -0.357768 -0.289892 NMA-30water-NPT-pos-1_06212 FINAL SINGLE POINT ENERGY -248.230170002400 Magnitude (Debye) : 4.20421 C -2.255634 -2.142967 -1.171358 H -2.867541 -2.948882 -1.538818 H -2.036951 -2.416824 -0.132028 H -1.380292 -1.957679 -1.735161 C -3.115280 -0.950452 -1.168740 O -2.713079 0.076425 -0.606737 N -4.336428 -1.136279 -1.620043 H -4.468174 -1.962398 -2.162832 C -5.384895 -0.186995 -1.307023 H -5.031272 0.828644 -1.295340 H -6.174091 -0.296247 -2.020048 H -5.804549 -0.371257 -0.293408 NMA-30water-NPT-pos-1_06213 FINAL SINGLE POINT ENERGY -248.230715122702 Magnitude (Debye) : 4.29999 C -2.253987 -2.154831 -1.169299 H -2.854139 -2.973516 -1.551272 H -2.029580 -2.426393 -0.130679 H -1.370007 -1.942131 -1.717521 C -3.116173 -0.957212 -1.174709 O -2.715766 0.080321 -0.605712 N -4.335053 -1.126061 -1.619427 H -4.483416 -1.955522 -2.165974 C -5.384300 -0.187586 -1.312331 H -5.025727 0.825370 -1.282199 H -6.170485 -0.293924 -2.026377 H -5.787174 -0.386339 -0.301413 NMA-30water-NPT-pos-1_06214 FINAL SINGLE POINT ENERGY -248.231005613222 Magnitude (Debye) : 4.38763 C -2.253071 -2.167423 -1.166997 H -2.836290 -3.000308 -1.567149 H -2.021079 -2.433053 -0.132092 H -1.352887 -1.928365 -1.704191 C -3.116499 -0.963405 -1.179583 O -2.718658 0.084502 -0.604937 N -4.333914 -1.115801 -1.619142 H -4.504819 -1.950858 -2.169156 C -5.384195 -0.188437 -1.316832 H -5.017433 0.824451 -1.269285 H -6.172267 -0.291546 -2.035971 H -5.769200 -0.402801 -0.312466 NMA-30water-NPT-pos-1_06215 FINAL SINGLE POINT ENERGY -248.230487524998 Magnitude (Debye) : 4.45973 C -2.252681 -2.180552 -1.164789 H -2.812920 -3.026385 -1.585168 H -2.012100 -2.437268 -0.135321 H -1.332853 -1.917722 -1.693328 C -3.116060 -0.968749 -1.183095 O -2.721779 0.088657 -0.604547 N -4.333093 -1.105989 -1.619550 H -4.530791 -1.945608 -2.170230 C -5.384557 -0.189326 -1.320638 H -5.007424 0.825281 -1.256880 H -6.178025 -0.288744 -2.047500 H -5.752768 -0.420534 -0.324181 NMA-30water-NPT-pos-1_06216 FINAL SINGLE POINT ENERGY -248.229342687448 Magnitude (Debye) : 4.51094 C -2.252484 -2.193927 -1.163059 H -2.783721 -3.049482 -1.604133 H -2.003130 -2.439811 -0.138841 H -1.314596 -1.911652 -1.682738 C -3.114737 -0.973065 -1.185074 O -2.725120 0.092529 -0.604635 N -4.332627 -1.097042 -1.620950 H -4.559413 -1.937578 -2.167438 C -5.385385 -0.189977 -1.323944 H -4.997111 0.826479 -1.245229 H -6.185256 -0.285043 -2.058708 H -5.739975 -0.439444 -0.333947 NMA-30water-NPT-pos-1_06217 FINAL SINGLE POINT ENERGY -248.228378629061 Magnitude (Debye) : 4.53784 C -2.252139 -2.207190 -1.162104 H -2.749328 -3.068348 -1.623152 H -1.994584 -2.441588 -0.141043 H -1.301877 -1.911193 -1.670819 C -3.112507 -0.976275 -1.185451 O -2.728636 0.095918 -0.605251 N -4.332485 -1.089230 -1.623526 H -4.588785 -1.926039 -2.160022 C -5.386676 -0.190125 -1.326890 H -4.987976 0.826542 -1.234485 H -6.191357 -0.280026 -2.067296 H -5.732439 -0.459263 -0.339891 NMA-30water-NPT-pos-1_06218 FINAL SINGLE POINT ENERGY -248.228053638143 Magnitude (Debye) : 4.53879 C -2.251373 -2.219962 -1.162046 H -2.711264 -3.082881 -1.641760 H -1.986951 -2.443457 -0.140822 H -1.296599 -1.916644 -1.656953 C -3.109454 -0.978385 -1.184252 O -2.732265 0.098673 -0.606405 N -4.332565 -1.082657 -1.627327 H -4.617324 -1.912020 -2.148405 C -5.388411 -0.189584 -1.329462 H -4.981290 0.824443 -1.224648 H -6.194458 -0.273445 -2.071669 H -5.730970 -0.479369 -0.341686 NMA-30water-NPT-pos-1_06219 FINAL SINGLE POINT ENERGY -248.228094377460 Magnitude (Debye) : 4.51424 C -2.250020 -2.231885 -1.162800 H -2.671724 -3.094012 -1.659928 H -1.980900 -2.446116 -0.137990 H -1.298481 -1.927415 -1.641562 C -3.105756 -0.979479 -1.181588 O -2.735940 0.100696 -0.608080 N -4.332723 -1.077273 -1.632286 H -4.643964 -1.898120 -2.134011 C -5.390561 -0.188288 -1.331459 H -4.977911 0.820008 -1.215528 H -6.193887 -0.265251 -2.071366 H -5.735518 -0.498728 -0.340674 NMA-30water-NPT-pos-1_06220 FINAL SINGLE POINT ENERGY -248.227905411440 Magnitude (Debye) : 4.46707 C -2.248058 -2.242668 -1.164102 H -2.633221 -3.103299 -1.677915 H -1.977276 -2.450079 -0.133320 H -1.305063 -1.942049 -1.625973 C -3.101674 -0.979707 -1.177639 O -2.739597 0.101936 -0.610239 N -4.332798 -1.072922 -1.638257 H -4.668170 -1.887785 -2.118755 C -5.393080 -0.186301 -1.332558 H -4.978175 0.814021 -1.206754 H -6.190292 -0.255568 -2.067185 H -5.745368 -0.516063 -0.339232 NMA-30water-NPT-pos-1_06221 FINAL SINGLE POINT ENERGY -248.227307708454 Magnitude (Debye) : 4.40218 C -2.245621 -2.252125 -1.165582 H -2.598159 -3.112275 -1.695972 H -1.976957 -2.455719 -0.128191 H -1.312102 -1.958397 -1.612134 C -3.097510 -0.979280 -1.172644 O -2.743179 0.102396 -0.612830 N -4.332660 -1.069430 -1.645076 H -4.689649 -1.884082 -2.104246 C -5.395894 -0.183789 -1.332403 H -4.981885 0.808091 -1.197800 H -6.185434 -0.244626 -2.061016 H -5.759459 -0.530162 -0.339811 NMA-30water-NPT-pos-1_06222 FINAL SINGLE POINT ENERGY -248.226832677924 Magnitude (Debye) : 4.32539 C -2.242956 -2.260188 -1.166885 H -2.568447 -3.121737 -1.713987 H -1.980645 -2.463329 -0.124059 H -1.314663 -1.974055 -1.602057 C -3.093582 -0.978458 -1.166878 O -2.746626 0.102131 -0.615788 N -4.332249 -1.066689 -1.652619 H -4.707846 -1.888388 -2.091064 C -5.398907 -0.180977 -1.330708 H -4.988423 0.804233 -1.188071 H -6.181618 -0.232678 -2.055337 H -5.776657 -0.540176 -0.344143 NMA-30water-NPT-pos-1_06223 FINAL SINGLE POINT ENERGY -248.227171480325 Magnitude (Debye) : 4.24246 C -2.240298 -2.266885 -1.167799 H -2.545307 -3.131335 -1.731284 H -1.988676 -2.473154 -0.121985 H -1.309002 -1.987057 -1.596971 C -3.090191 -0.977539 -1.160641 O -2.749872 0.101243 -0.619032 N -4.331591 -1.064700 -1.660811 H -4.721655 -1.899804 -2.078591 C -5.402023 -0.178090 -1.327340 H -4.996983 0.804244 -1.177020 H -6.180794 -0.219908 -2.052389 H -5.795961 -0.545822 -0.352799 NMA-30water-NPT-pos-1_06224 FINAL SINGLE POINT ENERGY -248.228398077972 Magnitude (Debye) : 4.15902 C -2.237716 -2.272265 -1.168325 H -2.529289 -3.139700 -1.746742 H -2.000924 -2.485389 -0.122357 H -1.294464 -1.996515 -1.596561 C -3.087598 -0.976837 -1.154243 O -2.752841 0.099872 -0.622464 N -4.330772 -1.063535 -1.669599 H -4.729634 -1.915729 -2.065523 C -5.405178 -0.175290 -1.322385 H -5.006853 0.808996 -1.164286 H -6.183623 -0.206381 -2.053296 H -5.816640 -0.547467 -0.365071 NMA-30water-NPT-pos-1_06225 FINAL SINGLE POINT ENERGY -248.229858508901 Magnitude (Debye) : 4.08047 C -2.235066 -2.276342 -1.168663 H -2.520439 -3.145001 -1.759163 H -2.016826 -2.500166 -0.124840 H -1.273861 -2.002732 -1.598937 C -3.086010 -0.976656 -1.147989 O -2.755441 0.098182 -0.625974 N -4.329886 -1.063260 -1.678892 H -4.730567 -1.933082 -2.050620 C -5.408345 -0.172632 -1.316149 H -5.017614 0.818002 -1.149800 H -6.189071 -0.192068 -2.057621 H -5.838290 -0.546098 -0.379125 NMA-30water-NPT-pos-1_06226 FINAL SINGLE POINT ENERGY -248.231021748248 Magnitude (Debye) : 4.01155 C -2.232079 -2.279076 -1.169099 H -2.518508 -3.145615 -1.767699 H -2.035503 -2.517522 -0.128544 H -1.252012 -2.006725 -1.601399 C -3.085563 -0.977259 -1.142158 O -2.757570 0.096334 -0.629444 N -4.328987 -1.063865 -1.688537 H -4.723975 -1.949414 -2.033232 C -5.411501 -0.170064 -1.309092 H -5.029123 0.829494 -1.133776 H -6.194823 -0.176933 -2.063664 H -5.860797 -0.543145 -0.392423 NMA-30water-NPT-pos-1_06227 FINAL SINGLE POINT ENERGY -248.231917154696 Magnitude (Debye) : 3.95575 C -2.228512 -2.280399 -1.169878 H -2.523123 -3.140631 -1.772159 H -2.055949 -2.537345 -0.132384 H -1.233720 -2.009621 -1.601391 C -3.086322 -0.978838 -1.136986 O -2.759136 0.094469 -0.632767 N -4.328079 -1.065241 -1.698315 H -4.710367 -1.963565 -2.013467 C -5.414612 -0.167478 -1.301709 H -5.041335 0.841002 -1.116622 H -6.198239 -0.161015 -2.069261 H -5.884145 -0.540166 -0.402448 NMA-30water-NPT-pos-1_06228 FINAL SINGLE POINT ENERGY -248.232842456928 Magnitude (Debye) : 3.91512 C -2.224247 -2.280242 -1.171109 H -2.533903 -3.130096 -1.773133 H -2.077225 -2.559298 -0.135555 H -1.222354 -2.012261 -1.597144 C -3.088285 -0.981479 -1.132650 O -2.760078 0.092680 -0.635857 N -4.327138 -1.067180 -1.707966 H -4.691229 -1.975834 -1.992088 C -5.417642 -0.164789 -1.294404 H -5.054076 0.850124 -1.098785 H -6.197263 -0.144465 -2.072592 H -5.908081 -0.538447 -0.407566 NMA-30water-NPT-pos-1_06229 FINAL SINGLE POINT ENERGY -248.233828803424 Magnitude (Debye) : 3.89041 C -2.219338 -2.278572 -1.172727 H -2.550488 -3.114945 -1.771906 H -2.098565 -2.582740 -0.137911 H -1.219178 -2.015024 -1.587940 C -3.091387 -0.985152 -1.129252 O -2.760378 0.091007 -0.638666 N -4.326133 -1.069418 -1.717222 H -4.668773 -1.987693 -1.970234 C -5.420578 -0.162003 -1.287407 H -5.066883 0.855166 -1.080613 H -6.190982 -0.127510 -2.072720 H -5.931794 -0.538680 -0.407647 NMA-30water-NPT-pos-1_06230 FINAL SINGLE POINT ENERGY -248.234327433675 Magnitude (Debye) : 3.88098 C -2.214033 -2.275427 -1.174504 H -2.572471 -3.096647 -1.770154 H -2.119389 -2.606712 -0.140060 H -1.223111 -2.017772 -1.574181 C -3.095500 -0.989706 -1.126823 O -2.760066 0.089429 -0.641182 N -4.325057 -1.071692 -1.725848 H -4.645472 -2.000987 -1.949050 C -5.423433 -0.159248 -1.280756 H -5.078946 0.855508 -1.062254 H -6.179807 -0.110405 -2.069837 H -5.953857 -0.540909 -0.404046 NMA-30water-NPT-pos-1_06231 FINAL SINGLE POINT ENERGY -248.233777226132 Magnitude (Debye) : 3.88446 C -2.208784 -2.270949 -1.176106 H -2.599198 -3.076632 -1.769500 H -2.139245 -2.630024 -0.143094 H -1.230790 -2.019868 -1.557308 C -3.100437 -0.994879 -1.125318 O -2.759207 0.087875 -0.643429 N -4.323948 -1.073830 -1.733660 H -4.623525 -2.016776 -1.929349 C -5.426215 -0.156755 -1.274344 H -5.089143 0.851664 -1.043617 H -6.165363 -0.093360 -2.065232 H -5.972529 -0.544749 -0.398983 NMA-30water-NPT-pos-1_06232 FINAL SINGLE POINT ENERGY -248.232009131261 Magnitude (Debye) : 3.89671 C -2.204216 -2.265396 -1.177199 H -2.629508 -3.055736 -1.771057 H -2.157748 -2.651443 -0.148113 H -1.237173 -2.020320 -1.539512 C -3.105960 -1.000332 -1.124634 O -2.757891 0.086241 -0.645455 N -4.322899 -1.075804 -1.740540 H -4.604501 -2.034462 -1.911503 C -5.428898 -0.154817 -1.268000 H -5.096168 0.845051 -1.024407 H -6.150075 -0.076493 -2.060968 H -5.986238 -0.549713 -0.394717 NMA-30water-NPT-pos-1_06233 FINAL SINGLE POINT ENERGY -248.229717076453 Magnitude (Debye) : 3.91245 C -2.201002 -2.259102 -1.177545 H -2.661562 -3.033968 -1.775215 H -2.174543 -2.669916 -0.155773 H -1.237138 -2.018165 -1.523059 C -3.111798 -1.005683 -1.124630 O -2.756213 0.084407 -0.647313 N -4.322038 -1.077727 -1.746415 H -4.589333 -2.051842 -1.895577 C -5.431409 -0.153717 -1.261579 H -5.098753 0.837463 -1.004245 H -6.136447 -0.059819 -2.059186 H -5.993997 -0.555494 -0.392899 NMA-30water-NPT-pos-1_06234 FINAL SINGLE POINT ENERGY -248.227917003761 Magnitude (Debye) : 3.92701 C -2.199647 -2.252377 -1.177099 H -2.692918 -3.010765 -1.781752 H -2.189310 -2.684756 -0.165992 H -1.227957 -2.013035 -1.509360 C -3.117654 -1.010546 -1.125142 O -2.754257 0.082259 -0.649058 N -4.321492 -1.079772 -1.751234 H -4.578546 -2.066055 -1.881586 C -5.433633 -0.153654 -1.255046 H -5.095936 0.830358 -0.982866 H -6.126166 -0.043307 -2.061167 H -5.995638 -0.562132 -0.394204 NMA-30water-NPT-pos-1_06235 FINAL SINGLE POINT ENERGY -248.226749898910 Magnitude (Debye) : 3.93721 C -2.200293 -2.245424 -1.176023 H -2.720899 -2.985528 -1.790191 H -2.201790 -2.695745 -0.177881 H -1.211074 -2.005518 -1.498391 C -3.123223 -1.014555 -1.126000 O -2.752084 0.079704 -0.650727 N -4.321359 -1.082081 -1.754947 H -4.572487 -2.074758 -1.869662 C -5.435424 -0.154673 -1.248525 H -5.087319 0.824219 -0.960325 H -6.119480 -0.026991 -2.066592 H -5.991863 -0.570074 -0.398224 NMA-30water-NPT-pos-1_06236 FINAL SINGLE POINT ENERGY -248.225822598170 Magnitude (Debye) : 3.94161 C -2.202734 -2.238311 -1.174618 H -2.743084 -2.958135 -1.800156 H -2.211841 -2.703144 -0.189905 H -1.191487 -1.996925 -1.489011 C -3.128220 -1.017396 -1.127043 O -2.749740 0.076681 -0.652344 N -4.321705 -1.084701 -1.757509 H -4.571478 -2.076972 -1.860091 C -5.436618 -0.156654 -1.242286 H -5.073197 0.818331 -0.937108 H -6.115260 -0.011047 -2.073532 H -5.984139 -0.580111 -0.403587 NMA-30water-NPT-pos-1_06237 FINAL SINGLE POINT ENERGY -248.224968006698 Magnitude (Debye) : 3.93957 C -2.206590 -2.231021 -1.173217 H -2.757719 -2.929206 -1.811593 H -2.219489 -2.707572 -0.200247 H -1.175291 -1.988667 -1.479799 C -3.132406 -1.018827 -1.128133 O -2.747264 0.073171 -0.653920 N -4.322579 -1.087563 -1.758886 H -4.575858 -2.073417 -1.853254 C -5.437041 -0.159353 -1.236663 H -5.054508 0.811101 -0.914048 H -6.111691 0.004225 -2.079201 H -5.974403 -0.593194 -0.408366 NMA-30water-NPT-pos-1_06238 FINAL SINGLE POINT ENERGY -248.224809374130 Magnitude (Debye) : 3.93059 C -2.211477 -2.223517 -1.172077 H -2.763942 -2.900093 -1.824823 H -2.224969 -2.709779 -0.207338 H -1.167404 -1.981717 -1.469713 C -3.135624 -1.018702 -1.129161 O -2.744700 0.069203 -0.655453 N -4.324029 -1.090494 -1.759073 H -4.585941 -2.066322 -1.849520 C -5.436531 -0.162498 -1.231940 H -5.032608 0.800727 -0.892093 H -6.107113 0.018507 -2.080978 H -5.964552 -0.610062 -0.410789 NMA-30water-NPT-pos-1_06239 FINAL SINGLE POINT ENERGY -248.225854744629 Magnitude (Debye) : 3.91409 C -2.217105 -2.215799 -1.171322 H -2.761793 -2.872661 -1.840449 H -2.228719 -2.710369 -0.210392 H -1.170340 -1.976376 -1.458341 C -3.137807 -1.016987 -1.130062 O -2.742100 0.064861 -0.656929 N -4.326100 -1.093272 -1.758095 H -4.601876 -2.058695 -1.849130 C -5.434966 -0.165892 -1.228242 H -5.008970 0.785858 -0.872045 H -6.100614 0.031599 -2.077218 H -5.955867 -0.630802 -0.410046 NMA-30water-NPT-pos-1_06240 FINAL SINGLE POINT ENERGY -248.227890593713 Magnitude (Debye) : 3.88963 C -2.223326 -2.207938 -1.170925 H -2.752028 -2.848912 -1.859125 H -2.231356 -2.709602 -0.209703 H -1.183794 -1.972228 -1.445912 C -3.138985 -1.013770 -1.130814 O -2.739505 0.060291 -0.658321 N -4.328846 -1.095706 -1.756014 H -4.623382 -2.053101 -1.852079 C -5.432285 -0.169484 -1.225477 H -4.984901 0.766035 -0.854339 H -6.092288 0.043529 -2.067673 H -5.948679 -0.654552 -0.406758 NMA-30water-NPT-pos-1_06241 FINAL SINGLE POINT ENERGY -248.230020120313 Magnitude (Debye) : 3.85732 C -2.230150 -2.200093 -1.170751 H -2.735780 -2.830522 -1.881196 H -2.233634 -2.707405 -0.206546 H -1.204650 -1.968190 -1.433199 C -3.139282 -1.009272 -1.131448 O -2.736941 0.055693 -0.659585 N -4.332328 -1.097726 -1.752922 H -4.649447 -2.050477 -1.858027 C -5.428483 -0.173379 -1.223355 H -4.961342 0.741872 -0.838939 H -6.083223 0.054613 -2.053526 H -5.942504 -0.679592 -0.402735 NMA-30water-NPT-pos-1_06242 FINAL SINGLE POINT ENERGY -248.231314115908 Magnitude (Debye) : 3.81826 C -2.237748 -2.192514 -1.170631 H -2.714203 -2.818403 -1.906310 H -2.236373 -2.703562 -0.202714 H -1.227481 -1.962665 -1.421333 C -3.138911 -1.003831 -1.132050 O -2.734407 0.051321 -0.660658 N -4.336617 -1.099402 -1.748949 H -4.678186 -2.049762 -1.866288 C -5.423584 -0.177794 -1.221482 H -4.938770 0.714970 -0.825334 H -6.075197 0.065438 -2.037044 H -5.936519 -0.703796 -0.400199 NMA-30water-NPT-pos-1_06243 FINAL SINGLE POINT ENERGY -248.231785224550 Magnitude (Debye) : 3.77588 C -2.246351 -2.185501 -1.170456 H -2.688232 -2.812447 -1.933185 H -2.240372 -2.697957 -0.199943 H -1.245976 -1.953896 -1.411420 C -3.138149 -0.997880 -1.132757 O -2.731866 0.047462 -0.661462 N -4.341766 -1.100901 -1.744239 H -4.707089 -2.048645 -1.875931 C -5.417634 -0.182974 -1.219472 H -4.917232 0.687609 -0.812657 H -6.070082 0.076714 -2.020811 H -5.930057 -0.725195 -0.400948 NMA-30water-NPT-pos-1_06244 FINAL SINGLE POINT ENERGY -248.232148135555 Magnitude (Debye) : 3.73583 C -2.256056 -2.179333 -1.170257 H -2.658584 -2.811605 -1.959718 H -2.246293 -2.690754 -0.199427 H -1.255454 -1.940553 -1.403964 C -3.137306 -0.991887 -1.133737 O -2.729250 0.044413 -0.661910 N -4.347757 -1.102394 -1.738942 H -4.733538 -2.044856 -1.885977 C -5.410702 -0.189090 -1.217059 H -4.896542 0.662208 -0.799919 H -6.069026 0.088997 -2.006711 H -5.922923 -0.742421 -0.405798 NMA-30water-NPT-pos-1_06245 FINAL SINGLE POINT ENERGY -248.232651618903 Magnitude (Debye) : 3.70494 C -2.266623 -2.174187 -1.170225 H -2.625948 -2.814245 -1.983435 H -2.254577 -2.682482 -0.201544 H -1.255237 -1.922346 -1.398405 C -3.136695 -0.986301 -1.135170 O -2.726475 0.042440 -0.661918 N -4.354480 -1.103986 -1.733197 H -4.755368 -2.037239 -1.895614 C -5.402915 -0.196142 -1.214149 H -4.876613 0.640693 -0.786336 H -6.071800 0.102389 -1.995147 H -5.915541 -0.754952 -0.414362 NMA-30water-NPT-pos-1_06246 FINAL SINGLE POINT ENERGY -248.232670979228 Magnitude (Debye) : 3.68929 C -2.277474 -2.170112 -1.170673 H -2.591187 -2.818645 -2.002096 H -2.265415 -2.674003 -0.205818 H -1.248834 -1.900185 -1.393221 C -3.136607 -0.981481 -1.137216 O -2.723476 0.041743 -0.661431 N -4.361732 -1.105689 -1.727131 H -4.771276 -2.026283 -1.904363 C -5.394462 -0.203910 -1.210813 H -4.857777 0.623993 -0.771609 H -6.076749 0.116428 -1.985024 H -5.908947 -0.763157 -0.425108 NMA-30water-NPT-pos-1_06247 FINAL SINGLE POINT ENERGY -248.231744810963 Magnitude (Debye) : 3.69265 C -2.287868 -2.167040 -1.171932 H -2.555452 -2.823433 -2.014221 H -2.278774 -2.666374 -0.211112 H -1.241797 -1.875780 -1.386544 C -3.137288 -0.977649 -1.139989 O -2.720231 0.042414 -0.660440 N -4.369231 -1.107425 -1.720856 H -4.780999 -2.014139 -1.912171 C -5.385586 -0.211975 -1.207198 H -4.840892 0.611903 -0.756017 H -6.081401 0.130253 -1.974492 H -5.904627 -0.768128 -0.435686 NMA-30water-NPT-pos-1_06248 FINAL SINGLE POINT ENERGY -248.230219485776 Magnitude (Debye) : 3.71666 C -2.297120 -2.164840 -1.174238 H -2.520153 -2.827885 -2.019437 H -2.294469 -2.660619 -0.216045 H -1.239232 -1.851050 -1.376777 C -3.138913 -0.974864 -1.143532 O -2.716777 0.044423 -0.658993 N -4.376645 -1.109062 -1.714470 H -4.785200 -2.004105 -1.919377 C -5.376561 -0.219807 -1.203423 H -4.827136 0.603362 -0.740261 H -6.083336 0.142927 -1.961905 H -5.904134 -0.771259 -0.443546 NMA-30water-NPT-pos-1_06249 FINAL SINGLE POINT ENERGY -248.228941748842 Magnitude (Debye) : 3.76053 C -2.304720 -2.163347 -1.177656 H -2.486834 -2.832064 -2.018594 H -2.312245 -2.657439 -0.219534 H -1.244336 -1.827679 -1.362904 C -3.141570 -0.973029 -1.147812 O -2.713209 0.047621 -0.657197 N -4.383628 -1.110484 -1.708065 H -4.785012 -1.999532 -1.926505 C -5.367692 -0.226892 -1.199490 H -4.817621 0.596961 -0.725155 H -6.080890 0.153759 -1.946508 H -5.908528 -0.773661 -0.446765 NMA-30water-NPT-pos-1_06250 FINAL SINGLE POINT ENERGY -248.228289522745 Magnitude (Debye) : 3.82131 C -2.310384 -2.162402 -1.182041 H -2.456976 -2.836756 -2.013631 H -2.331837 -2.656997 -0.221268 H -1.257892 -1.806857 -1.344556 C -3.145254 -0.971924 -1.152719 O -2.709661 0.051758 -0.655208 N -4.389880 -1.111683 -1.701743 H -4.781350 -2.002367 -1.933886 C -5.359331 -0.232844 -1.195236 H -4.813015 0.591447 -0.711321 H -6.073524 0.162506 -1.928703 H -5.917851 -0.775644 -0.444748 NMA-30water-NPT-pos-1_06251 FINAL SINGLE POINT ENERGY -248.227844982958 Magnitude (Debye) : 3.89393 C -2.314071 -2.161876 -1.187070 H -2.431786 -2.843173 -2.007143 H -2.352991 -2.658875 -0.221856 H -1.278245 -1.789130 -1.321949 C -3.149872 -0.971263 -1.158086 O -2.706287 0.056526 -0.653212 N -4.395192 -1.112814 -1.695623 H -4.774427 -2.012123 -1.941320 C -5.351869 -0.237461 -1.190355 H -4.813304 0.586067 -0.698973 H -6.061910 0.169452 -1.910004 H -5.930963 -0.776634 -0.438379 NMA-30water-NPT-pos-1_06252 FINAL SINGLE POINT ENERGY -248.226987531578 Magnitude (Debye) : 3.97195 C -2.315976 -2.161703 -1.192325 H -2.411998 -2.852398 -2.001641 H -2.375452 -2.662250 -0.222582 H -1.301537 -1.774335 -1.295756 C -3.155246 -0.970740 -1.163713 O -2.703237 0.061593 -0.651403 N -4.399442 -1.114166 -1.689837 H -4.763844 -2.026059 -1.948037 C -5.345683 -0.240717 -1.184471 H -4.817729 0.580727 -0.687845 H -6.047722 0.175351 -1.892725 H -5.945875 -0.775544 -0.429529 NMA-30water-NPT-pos-1_06253 FINAL SINGLE POINT ENERGY -248.225631461245 Magnitude (Debye) : 4.04888 C -2.316481 -2.161891 -1.197413 H -2.397763 -2.864717 -1.998758 H -2.398947 -2.666190 -0.224918 H -1.322398 -1.761691 -1.266899 C -3.161118 -0.970074 -1.169389 O -2.700635 0.066641 -0.649966 N -4.402562 -1.116053 -1.684490 H -4.749155 -2.040468 -1.953005 C -5.341082 -0.242712 -1.177248 H -4.824892 0.575959 -0.677244 H -6.033130 0.181203 -1.879415 H -5.960373 -0.771345 -0.420285 NMA-30water-NPT-pos-1_06254 FINAL SINGLE POINT ENERGY -248.224501388750 Magnitude (Debye) : 4.11885 C -2.316038 -2.162514 -1.202074 H -2.388653 -2.879198 -1.998787 H -2.423182 -2.669934 -0.230027 H -1.335435 -1.750253 -1.236301 C -3.167155 -0.969034 -1.174909 O -2.698573 0.071388 -0.649061 N -4.404521 -1.118695 -1.679633 H -4.730406 -2.052148 -1.955357 C -5.338277 -0.243599 -1.168495 H -4.833020 0.572696 -0.666258 H -6.020050 0.187869 -1.872103 H -5.972620 -0.763496 -0.412315 NMA-30water-NPT-pos-1_06255 FINAL SINGLE POINT ENERGY -248.224290310099 Magnitude (Debye) : 4.17702 C -2.315002 -2.163633 -1.206209 H -2.383783 -2.893823 -2.000862 H -2.447868 -2.673085 -0.238412 H -1.337377 -1.739718 -1.204708 C -3.172966 -0.967451 -1.180087 O -2.697123 0.075600 -0.648822 N -4.405331 -1.122151 -1.675247 H -4.708400 -2.059421 -1.954708 C -5.337399 -0.243507 -1.158231 H -4.840371 0.571879 -0.654066 H -6.009413 0.195646 -1.871545 H -5.981577 -0.752159 -0.406502 NMA-30water-NPT-pos-1_06256 FINAL SINGLE POINT ENERGY -248.224648159545 Magnitude (Debye) : 4.21976 C -2.313491 -2.165210 -1.209844 H -2.381988 -2.906106 -2.003603 H -2.472743 -2.675674 -0.249793 H -1.328641 -1.731104 -1.172772 C -3.178132 -0.965218 -1.184764 O -2.696342 0.079105 -0.649345 N -4.405067 -1.126291 -1.671248 H -4.684678 -2.062563 -1.951289 C -5.338502 -0.242481 -1.146701 H -4.845646 0.573990 -0.640285 H -6.000859 0.204072 -1.876877 H -5.987229 -0.738230 -0.402795 NMA-30water-NPT-pos-1_06257 FINAL SINGLE POINT ENERGY -248.224747571714 Magnitude (Debye) : 4.24562 C -2.311400 -2.167073 -1.213047 H -2.382025 -2.913834 -2.005849 H -2.497601 -2.678107 -0.263185 H -1.312963 -1.726599 -1.141275 C -3.182230 -0.962300 -1.188815 O -2.696277 0.081793 -0.650699 N -4.403875 -1.130819 -1.667498 H -4.661287 -2.063665 -1.945891 C -5.341529 -0.240466 -1.134328 H -4.848261 0.578718 -0.625180 H -5.993080 0.212101 -1.885884 H -5.990606 -0.723246 -0.400206 NMA-30water-NPT-pos-1_06258 FINAL SINGLE POINT ENERGY -248.224282987564 Magnitude (Debye) : 4.25492 C -2.308537 -2.168959 -1.215854 H -2.382752 -2.915636 -2.007150 H -2.522303 -2.681014 -0.277189 H -1.295460 -1.728671 -1.111207 C -3.184864 -0.958724 -1.192147 O -2.696962 0.083619 -0.652916 N -4.401963 -1.135341 -1.663829 H -4.640382 -2.065851 -1.939591 C -5.346286 -0.237346 -1.121625 H -4.848368 0.584962 -0.609605 H -5.984545 0.218549 -1.895737 H -5.993558 -0.709140 -0.397028 NMA-30water-NPT-pos-1_06259 FINAL SINGLE POINT ENERGY -248.223913225483 Magnitude (Debye) : 4.24776 C -2.304756 -2.170592 -1.218236 H -2.383248 -2.911233 -2.007982 H -2.546750 -2.685025 -0.290432 H -1.280678 -1.739144 -1.083618 C -3.185706 -0.954586 -1.194712 O -2.698405 0.084606 -0.655996 N -4.399594 -1.139481 -1.660082 H -4.623737 -2.071840 -1.933292 C -5.352447 -0.233014 -1.109096 H -4.846658 0.591168 -0.594721 H -5.974185 0.222533 -1.903796 H -5.998216 -0.697812 -0.391356 NMA-30water-NPT-pos-1_06260 FINAL SINGLE POINT ENERGY -248.224369215299 Magnitude (Debye) : 4.22307 C -2.300039 -2.171742 -1.220077 H -2.382886 -2.901408 -2.009676 H -2.570814 -2.690541 -0.302039 H -1.271453 -1.758711 -1.059391 C -3.184533 -0.950057 -1.196512 O -2.700580 0.084847 -0.659902 N -4.397065 -1.143006 -1.656137 H -4.612349 -2.082390 -1.927246 C -5.359630 -0.227466 -1.097129 H -4.844049 0.595823 -0.581608 H -5.961791 0.223752 -1.908218 H -6.006164 -0.690547 -0.381909 NMA-30water-NPT-pos-1_06261 FINAL SINGLE POINT ENERGY -248.225670391706 Magnitude (Debye) : 4.17887 C -2.294520 -2.172272 -1.221197 H -2.381338 -2.887667 -2.014073 H -2.594251 -2.697597 -0.311937 H -1.268454 -1.786805 -1.039025 C -3.181246 -0.945387 -1.197603 O -2.703418 0.084506 -0.664559 N -4.394671 -1.145866 -1.651929 H -4.606334 -2.095732 -1.920919 C -5.367464 -0.220864 -1.085923 H -4.841389 0.597876 -0.570955 H -5.948121 0.222580 -1.908305 H -6.017680 -0.687528 -0.368769 NMA-30water-NPT-pos-1_06262 FINAL SINGLE POINT ENERGY -248.227102306017 Magnitude (Debye) : 4.11441 C -2.288492 -2.172170 -1.221410 H -2.378516 -2.871654 -2.022920 H -2.616654 -2.705870 -0.320854 H -1.270079 -1.821705 -1.022480 C -3.175880 -0.940894 -1.198098 O -2.706791 0.083813 -0.669853 N -4.392647 -1.148143 -1.647414 H -4.605168 -2.108461 -1.913308 C -5.375623 -0.213550 -1.075464 H -4.839234 0.596999 -0.562893 H -5.934764 0.220024 -1.904595 H -6.031559 -0.687761 -0.353513 NMA-30water-NPT-pos-1_06263 FINAL SINGLE POINT ENERGY -248.228113607381 Magnitude (Debye) : 4.03262 C -2.282386 -2.171566 -1.220611 H -2.374471 -2.854490 -2.037155 H -2.637501 -2.714857 -0.330012 H -1.272705 -1.860833 -1.009110 C -3.168601 -0.936948 -1.198155 O -2.710528 0.083056 -0.675632 N -4.391137 -1.149934 -1.642546 H -4.608059 -2.117135 -1.903444 C -5.383820 -0.205997 -1.065588 H -4.837738 0.593659 -0.556981 H -5.923826 0.217528 -1.898670 H -6.045653 -0.689494 -0.338608 NMA-30water-NPT-pos-1_06264 FINAL SINGLE POINT ENERGY -248.228756053743 Magnitude (Debye) : 3.94093 C -2.276703 -2.170711 -1.218848 H -2.369293 -2.836365 -2.056409 H -2.656283 -2.724109 -0.340680 H -1.271607 -1.901318 -0.997786 C -3.159691 -0.933940 -1.197966 O -2.714429 0.082564 -0.681722 N -4.390194 -1.151270 -1.637260 H -4.614270 -2.119587 -1.890777 C -5.391808 -0.198717 -1.056100 H -4.836677 0.589001 -0.552329 H -5.917425 0.216618 -1.892582 H -6.057750 -0.690874 -0.326486 NMA-30water-NPT-pos-1_06265 FINAL SINGLE POINT ENERGY -248.229554675502 Magnitude (Debye) : 3.85030 C -2.271861 -2.169907 -1.216324 H -2.363053 -2.816626 -2.079033 H -2.672640 -2.733443 -0.353782 H -1.262828 -1.940744 -0.987316 C -3.149528 -0.932243 -1.197733 O -2.718295 0.082675 -0.687941 N -4.389804 -1.152080 -1.631477 H -4.623317 -2.115570 -1.875325 C -5.399383 -0.192159 -1.046886 H -4.835616 0.584552 -0.547844 H -5.917068 0.218436 -1.887962 H -6.066277 -0.690495 -0.318816 NMA-30water-NPT-pos-1_06266 FINAL SINGLE POINT ENERGY -248.230651311573 Magnitude (Debye) : 3.77284 C -2.268012 -2.169408 -1.213323 H -2.355800 -2.794265 -2.102634 H -2.686463 -2.743055 -0.369639 H -1.245394 -1.977705 -0.977012 C -3.138543 -0.932160 -1.197638 O -2.721950 0.083703 -0.694122 N -4.389904 -1.152191 -1.625114 H -4.635062 -2.106802 -1.857629 C -5.406391 -0.186609 -1.038002 H -4.834179 0.581788 -0.542548 H -5.923125 0.223348 -1.885167 H -6.070697 -0.687746 -0.316100 NMA-30water-NPT-pos-1_06267 FINAL SINGLE POINT ENERGY -248.231445185100 Magnitude (Debye) : 3.71875 C -2.264957 -2.169382 -1.210132 H -2.347595 -2.768490 -2.124825 H -2.697922 -2.753529 -0.387917 H -1.222160 -2.011713 -0.966981 C -3.127180 -0.933865 -1.197806 O -2.725256 0.085893 -0.700138 N -4.390407 -1.151370 -1.618099 H -4.649660 -2.096407 -1.838557 C -5.412703 -0.182147 -1.029674 H -4.832351 0.581681 -0.535886 H -5.934708 0.230855 -1.883027 H -6.071607 -0.682943 -0.317569 NMA-30water-NPT-pos-1_06268 FINAL SINGLE POINT ENERGY -248.231495292205 Magnitude (Debye) : 3.69349 C -2.262252 -2.169914 -1.206992 H -2.338551 -2.739120 -2.143853 H -2.707434 -2.765749 -0.407773 H -1.198436 -2.042640 -0.957870 C -3.115859 -0.937360 -1.198281 O -2.728115 0.089386 -0.705914 N -4.391217 -1.149403 -1.610395 H -4.667330 -2.087713 -1.818976 C -5.418167 -0.178644 -1.022232 H -4.830651 0.584416 -0.527887 H -5.950032 0.239867 -1.879398 H -6.070603 -0.677265 -0.321321 NMA-30water-NPT-pos-1_06269 FINAL SINGLE POINT ENERGY -248.231014833407 Magnitude (Debye) : 3.69608 C -2.259411 -2.171045 -1.204082 H -2.328854 -2.706734 -2.158992 H -2.715550 -2.780693 -0.428177 H -1.179674 -2.070255 -0.950352 C -3.104959 -0.942450 -1.199006 O -2.730474 0.094196 -0.711440 N -4.392259 -1.146205 -1.602014 H -4.687939 -2.082714 -1.799411 C -5.422592 -0.175830 -1.016003 H -4.830070 0.589430 -0.519082 H -5.967006 0.249129 -1.872119 H -6.069845 -0.672432 -0.324786 NMA-30water-NPT-pos-1_06270 FINAL SINGLE POINT ENERGY -248.230482580975 Magnitude (Debye) : 3.72050 C -2.256057 -2.172793 -1.201500 H -2.318743 -2.672603 -2.170652 H -2.722757 -2.799136 -0.448324 H -1.169731 -2.094085 -0.944738 C -3.094801 -0.948754 -1.199832 O -2.732312 0.100206 -0.716766 N -4.393501 -1.141886 -1.593027 H -4.710631 -2.081038 -1.779890 C -5.425786 -0.173404 -1.011196 H -4.831766 0.595714 -0.510254 H -5.983774 0.257602 -1.859821 H -6.071265 -0.670088 -0.325549 NMA-30water-NPT-pos-1_06271 FINAL SINGLE POINT ENERGY -248.230193168588 Magnitude (Debye) : 3.75774 C -2.252008 -2.175171 -1.199261 H -2.308453 -2.638451 -2.180187 H -2.729278 -2.821348 -0.467984 H -1.170071 -2.113501 -0.940811 C -3.085650 -0.955744 -1.200533 O -2.733621 0.107193 -0.721981 N -4.394930 -1.136720 -1.583535 H -4.733796 -2.080267 -1.760115 C -5.427605 -0.171143 -1.007807 H -4.836683 0.602231 -0.502118 H -5.999052 0.264670 -1.842367 H -6.075642 -0.671066 -0.322321 NMA-30water-NPT-pos-1_06272 FINAL SINGLE POINT ENERGY -248.229852120680 Magnitude (Debye) : 3.79935 C -2.247312 -2.178203 -1.197322 H -2.298158 -2.606090 -2.189422 H -2.734961 -2.846934 -0.487620 H -1.179519 -2.127851 -0.937785 C -3.077713 -0.962805 -1.200836 O -2.734391 0.114856 -0.727201 N -4.396525 -1.131041 -1.573646 H -4.755474 -2.077307 -1.739794 C -5.428012 -0.168971 -1.005598 H -4.845245 0.608258 -0.495082 H -6.012292 0.270219 -1.820914 H -6.082102 -0.674970 -0.315476 NMA-30water-NPT-pos-1_06273 FINAL SINGLE POINT ENERGY -248.229017749629 Magnitude (Debye) : 3.83949 C -2.242259 -2.181930 -1.195651 H -2.287906 -2.577029 -2.199965 H -2.739345 -2.874914 -0.508195 H -1.194380 -2.136596 -0.934341 C -3.071158 -0.969310 -1.200463 O -2.734608 0.122866 -0.732544 N -4.398234 -1.125141 -1.563449 H -4.773930 -2.069840 -1.718898 C -5.427079 -0.166957 -1.004150 H -4.857229 0.613588 -0.489141 H -6.023689 0.274583 -1.797691 H -6.088460 -0.680384 -0.306755 NMA-30water-NPT-pos-1_06274 FINAL SINGLE POINT ENERGY -248.227743521043 Magnitude (Debye) : 3.87548 C -2.237330 -2.186412 -1.194300 H -2.277573 -2.552171 -2.212539 H -2.741850 -2.903998 -0.530781 H -1.209070 -2.139403 -0.928782 C -3.066127 -0.974695 -1.199169 O -2.734263 0.130897 -0.738117 N -4.399966 -1.119207 -1.553020 H -4.788100 -2.057210 -1.697749 C -5.424962 -0.165247 -1.002985 H -4.871804 0.618561 -0.483888 H -6.033970 0.278359 -1.775495 H -6.092148 -0.685541 -0.298387 NMA-30water-NPT-pos-1_06275 FINAL SINGLE POINT ENERGY -248.226689169541 Magnitude (Debye) : 3.90693 C -2.233068 -2.191692 -1.193437 H -2.266837 -2.531733 -2.226669 H -2.741990 -2.932931 -0.556162 H -1.217778 -2.136220 -0.919431 C -3.062734 -0.978512 -1.196763 O -2.733356 0.138660 -0.744012 N -4.401595 -1.113300 -1.542421 H -4.797834 -2.040711 -1.676971 C -5.421874 -0.163978 -1.001691 H -4.887723 0.623934 -0.478661 H -6.043960 0.282085 -1.756963 H -6.091122 -0.688993 -0.292232 NMA-30water-NPT-pos-1_06276 FINAL SINGLE POINT ENERGY -248.226576559400 Magnitude (Debye) : 3.93468 C -2.229837 -2.197758 -1.193283 H -2.255206 -2.515379 -2.240903 H -2.739531 -2.960771 -0.584555 H -1.217082 -2.127342 -0.905303 C -3.061061 -0.980461 -1.193122 O -2.731891 0.145920 -0.750292 N -4.402966 -1.107367 -1.531709 H -4.803865 -2.023313 -1.657370 C -5.418062 -0.163189 -1.000008 H -4.903605 0.630588 -0.472796 H -6.054017 0.285880 -1.743832 H -6.084412 -0.690018 -0.289253 NMA-30water-NPT-pos-1_06277 FINAL SINGLE POINT ENERGY -248.227250990819 Magnitude (Debye) : 3.95988 C -2.227649 -2.204494 -1.194020 H -2.242085 -2.502464 -2.253426 H -2.734570 -2.987067 -0.615504 H -1.207968 -2.113522 -0.886715 C -3.061139 -0.980403 -1.188198 O -2.729873 0.152512 -0.756996 N -4.403910 -1.101303 -1.520942 H -4.807463 -2.008770 -1.639751 C -5.413782 -0.162769 -0.997851 H -4.918254 0.639150 -0.465916 H -6.063646 0.289246 -1.736528 H -6.072321 -0.688769 -0.289314 NMA-30water-NPT-pos-1_06278 FINAL SINGLE POINT ENERGY -248.228016064546 Magnitude (Debye) : 3.98291 C -2.226182 -2.211659 -1.195730 H -2.226895 -2.492251 -2.262741 H -2.727531 -3.011891 -0.647951 H -1.195323 -2.096046 -0.865272 C -3.062947 -0.978360 -1.182008 O -2.727300 0.158342 -0.764128 N -4.404286 -1.095044 -1.510190 H -4.809773 -2.000124 -1.624721 C -5.409263 -0.162447 -0.995286 H -4.930881 0.649683 -0.458157 H -6.071566 0.291177 -1.734284 H -6.056368 -0.686224 -0.291199 NMA-30water-NPT-pos-1_06279 FINAL SINGLE POINT ENERGY -248.228486520793 Magnitude (Debye) : 4.00304 C -2.224989 -2.218893 -1.198382 H -2.209165 -2.484053 -2.268153 H -2.719088 -3.035707 -0.680458 H -1.185374 -2.076610 -0.843206 C -3.066399 -0.974505 -1.174634 O -2.724156 0.163388 -0.771661 N -4.404022 -1.088668 -1.499539 H -4.811119 -1.998214 -1.612526 C -5.404671 -0.161839 -0.992460 H -4.941159 0.661583 -0.450199 H -6.076161 0.290510 -1.735673 H -6.038979 -0.683928 -0.292878 NMA-30water-NPT-pos-1_06280 FINAL SINGLE POINT ENERGY -248.228840712568 Magnitude (Debye) : 4.01825 C -2.223689 -2.225774 -1.201856 H -2.188584 -2.477283 -2.269968 H -2.709978 -3.059068 -0.711550 H -1.183260 -2.057029 -0.822603 C -3.071346 -0.969135 -1.166214 O -2.720406 0.167695 -0.779536 N -4.403124 -1.082415 -1.489084 H -4.810789 -2.001251 -1.603030 C -5.400092 -0.160542 -0.989521 H -4.949083 0.673773 -0.443074 H -6.076047 0.286315 -1.739192 H -6.022846 -0.683502 -0.292082 NMA-30water-NPT-pos-1_06281 FINAL SINGLE POINT ENERGY -248.229524168700 Magnitude (Debye) : 4.02702 C -2.222079 -2.231888 -1.205955 H -2.165012 -2.471461 -2.269420 H -2.700788 -3.082224 -0.740046 H -1.191785 -2.038922 -0.804896 C -3.077574 -0.962645 -1.156928 O -2.715988 0.171365 -0.787662 N -4.401641 -1.076614 -1.478914 H -4.807497 -2.005822 -1.595857 C -5.395566 -0.158244 -0.986539 H -4.954771 0.685065 -0.437850 H -6.070515 0.278156 -1.743711 H -6.010069 -0.685952 -0.287179 NMA-30water-NPT-pos-1_06282 FINAL SINGLE POINT ENERGY -248.230658276572 Magnitude (Debye) : 4.02981 C -2.220177 -2.236899 -1.210446 H -2.138476 -2.466170 -2.268317 H -2.691802 -3.104816 -0.765286 H -1.211064 -2.023465 -0.790585 C -3.084819 -0.955491 -1.146991 O -2.710831 0.174547 -0.795929 N -4.399634 -1.071562 -1.469094 H -4.800131 -2.008522 -1.590589 C -5.391141 -0.154818 -0.983453 H -4.958301 0.694545 -0.435334 H -6.059760 0.266205 -1.748710 H -6.001438 -0.691069 -0.277948 NMA-30water-NPT-pos-1_06283 FINAL SINGLE POINT ENERGY -248.231677179053 Magnitude (Debye) : 4.02965 C -2.218219 -2.240608 -1.215126 H -2.109179 -2.460987 -2.268468 H -2.683006 -3.125833 -0.787177 H -1.238583 -2.011210 -0.779089 C -3.092779 -0.948144 -1.136644 O -2.704869 0.177413 -0.804217 N -4.397168 -1.067447 -1.459662 H -4.788326 -2.007241 -1.586916 C -5.386914 -0.150354 -0.980080 H -4.959625 0.701850 -0.435874 H -6.044914 0.251212 -1.754350 H -5.996333 -0.697341 -0.265742 NMA-30water-NPT-pos-1_06284 FINAL SINGLE POINT ENERGY -248.231867954406 Magnitude (Debye) : 4.03185 C -2.216627 -2.242959 -1.219897 H -2.077535 -2.455410 -2.271022 H -2.674247 -3.143888 -0.806052 H -1.269548 -2.001986 -0.768705 C -3.101126 -0.941056 -1.126140 O -2.698061 0.180137 -0.812414 N -4.394320 -1.064303 -1.450629 H -4.772698 -2.001795 -1.584716 C -5.383016 -0.145117 -0.976183 H -4.958557 0.707294 -0.439316 H -6.027843 0.234365 -1.761339 H -5.993285 -0.702452 -0.252884 NMA-30water-NPT-pos-1_06285 FINAL SINGLE POINT ENERGY -248.231026046705 Magnitude (Debye) : 4.04282 C -2.215907 -2.244016 -1.224807 H -2.044207 -2.448819 -2.276011 H -2.665449 -3.157653 -0.822466 H -1.297861 -1.994995 -0.756883 C -3.109503 -0.934612 -1.115724 O -2.690406 0.182873 -0.820421 N -4.391183 -1.062012 -1.441980 H -4.754783 -1.993957 -1.584087 C -5.379584 -0.139462 -0.971573 H -4.954815 0.711805 -0.445081 H -6.010693 0.217027 -1.770565 H -5.990758 -0.704063 -0.241742 NMA-30water-NPT-pos-1_06286 FINAL SINGLE POINT ENERGY -248.229773646646 Magnitude (Debye) : 4.06822 C -2.216470 -2.243877 -1.230001 H -2.010102 -2.440515 -2.282334 H -2.656780 -3.166294 -0.836983 H -1.318098 -1.989271 -0.741101 C -3.117517 -0.929098 -1.105616 O -2.681942 0.185729 -0.828164 N -4.387880 -1.060348 -1.433678 H -4.736698 -1.986863 -1.585302 C -5.376737 -0.133731 -0.966194 H -4.948122 0.716677 -0.452386 H -5.995294 0.200419 -1.782521 H -5.987744 -0.700454 -0.233981 NMA-30water-NPT-pos-1_06287 FINAL SINGLE POINT ENERGY -248.228778123560 Magnitude (Debye) : 4.11064 C -2.218423 -2.242581 -1.235583 H -1.976309 -2.429821 -2.288205 H -2.648727 -3.169724 -0.850036 H -1.327946 -1.984410 -0.720238 C -3.124736 -0.924682 -1.096001 O -2.672746 0.188756 -0.835591 N -4.384577 -1.059071 -1.425676 H -4.720530 -1.983713 -1.588654 C -5.374567 -0.128169 -0.960172 H -4.938370 0.723148 -0.460530 H -5.982642 0.185398 -1.796758 H -5.984054 -0.690890 -0.230137 NMA-30water-NPT-pos-1_06288 FINAL SINGLE POINT ENERGY -248.227782612428 Magnitude (Debye) : 4.16741 C -2.221489 -2.240043 -1.241498 H -1.943977 -2.416210 -2.291801 H -2.642057 -3.168649 -0.861869 H -1.329258 -1.980997 -0.695466 C -3.130703 -0.921409 -1.087022 O -2.662923 0.191942 -0.842671 N -4.381499 -1.058042 -1.417939 H -4.707663 -1.986084 -1.594191 C -5.373103 -0.122871 -0.953807 H -4.925795 0.731932 -0.469164 H -5.972765 0.172418 -1.811726 H -5.980379 -0.675729 -0.229486 NMA-30water-NPT-pos-1_06289 FINAL SINGLE POINT ENERGY -248.226284086929 Magnitude (Debye) : 4.23009 C -2.225135 -2.236083 -1.247516 H -1.914159 -2.399388 -2.291838 H -2.637696 -3.164361 -0.872596 H -1.326695 -1.980260 -0.669778 C -3.134959 -0.919221 -1.078784 O -2.652593 0.195220 -0.849383 N -4.378912 -1.057293 -1.410449 H -4.698401 -1.992927 -1.601479 C -5.372273 -0.117772 -0.947517 H -4.911071 0.742907 -0.478412 H -5.964996 0.161690 -1.825153 H -5.978163 -0.656299 -0.230156 NMA-30water-NPT-pos-1_06290 FINAL SINGLE POINT ENERGY -248.224482106497 Magnitude (Debye) : 4.28683 C -2.228786 -2.230504 -1.253300 H -1.887677 -2.379330 -2.287937 H -2.636543 -3.158338 -0.882334 H -1.325306 -1.983346 -0.646637 C -3.137084 -0.917977 -1.071370 O -2.641878 0.198481 -0.855714 N -4.377065 -1.056988 -1.403204 H -4.692175 -2.001087 -1.609620 C -5.371879 -0.112695 -0.941737 H -4.895255 0.755144 -0.488757 H -5.958461 0.153372 -1.834752 H -5.979214 -0.634501 -0.229573 NMA-30water-NPT-pos-1_06291 FINAL SINGLE POINT ENERGY -248.223325252627 Magnitude (Debye) : 4.32651 C -2.232000 -2.223178 -1.258479 H -1.865017 -2.356263 -2.280746 H -2.639269 -3.151751 -0.891391 H -1.328802 -1.990818 -0.628789 C -3.136759 -0.917483 -1.064853 O -2.630891 0.201593 -0.861646 N -4.376123 -1.057305 -1.396190 H -4.688107 -2.006898 -1.617523 C -5.371643 -0.107441 -0.936825 H -4.879586 0.767252 -0.500766 H -5.952527 0.147693 -1.838897 H -5.985035 -0.612145 -0.225303 NMA-30water-NPT-pos-1_06292 FINAL SINGLE POINT ENERGY -248.223666032131 Magnitude (Debye) : 4.34216 C -2.234540 -2.214108 -1.262708 H -1.846302 -2.330621 -2.271825 H -2.646179 -3.145085 -0.900411 H -1.338864 -2.002510 -0.617630 C -3.133812 -0.917520 -1.059306 O -2.619743 0.204420 -0.867166 N -4.376136 -1.058338 -1.389366 H -4.685520 -2.007723 -1.624255 C -5.371309 -0.101886 -0.932959 H -4.865217 0.777875 -0.514787 H -5.947083 0.144977 -1.837060 H -5.996004 -0.590207 -0.216073 NMA-30water-NPT-pos-1_06293 FINAL SINGLE POINT ENERGY -248.225345934421 Magnitude (Debye) : 4.33232 C -2.236396 -2.203447 -1.265719 H -1.831357 -2.302956 -2.263288 H -2.657181 -3.138044 -0.910387 H -1.355010 -2.017606 -0.612958 C -3.128266 -0.917867 -1.054813 O -2.608548 0.206834 -0.872265 N -4.377028 -1.060039 -1.382651 H -4.684234 -2.002804 -1.629290 C -5.370730 -0.096047 -0.930098 H -4.852975 0.786128 -0.530752 H -5.942637 0.145612 -1.829956 H -6.010889 -0.568483 -0.202399 NMA-30water-NPT-pos-1_06294 FINAL SINGLE POINT ENERGY -248.227394998129 Magnitude (Debye) : 4.30092 C -2.237758 -2.191485 -1.267392 H -1.819889 -2.273847 -2.257223 H -2.671870 -3.129786 -0.922525 H -1.374719 -2.034822 -0.612929 C -3.120335 -0.918311 -1.051464 O -2.597424 0.208735 -0.876939 N -4.378620 -1.062210 -1.375931 H -4.684629 -1.993450 -1.632634 C -5.369898 -0.090070 -0.928019 H -4.843204 0.791860 -0.548123 H -5.940220 0.149961 -1.819380 H -6.027123 -0.545908 -0.186326 NMA-30water-NPT-pos-1_06295 FINAL SINGLE POINT ENERGY -248.229026791849 Magnitude (Debye) : 4.25575 C -2.238946 -2.178600 -1.267808 H -1.811713 -2.243811 -2.255032 H -2.689687 -3.119330 -0.938007 H -1.393847 -2.052692 -0.614309 C -3.110403 -0.918650 -1.049338 O -2.586484 0.210048 -0.881197 N -4.380657 -1.064536 -1.369071 H -4.687523 -1.982626 -1.634790 C -5.368902 -0.084164 -0.926424 H -4.835709 0.795701 -0.565969 H -5.941075 0.158251 -1.807723 H -6.041653 -0.521271 -0.170498 NMA-30water-NPT-pos-1_06296 FINAL SINGLE POINT ENERGY -248.230378948628 Magnitude (Debye) : 4.20561 C -2.240295 -2.165192 -1.267244 H -1.806905 -2.213271 -2.256960 H -2.710053 -3.105952 -0.957761 H -1.407689 -2.069943 -0.613293 C -3.098974 -0.918693 -1.048491 O -2.575828 0.210735 -0.885053 N -4.382856 -1.066663 -1.361941 H -4.693817 -1.973857 -1.636503 C -5.367869 -0.078527 -0.925060 H -4.829838 0.798891 -0.583153 H -5.946174 0.170409 -1.797208 H -6.051836 -0.493841 -0.157202 NMA-30water-NPT-pos-1_06297 FINAL SINGLE POINT ENERGY -248.232028792316 Magnitude (Debye) : 4.15689 C -2.241993 -2.151626 -1.266059 H -1.805755 -2.182560 -2.262050 H -2.732456 -3.089441 -0.982273 H -1.412834 -2.085853 -0.607009 C -3.086618 -0.918255 -1.048942 O -2.565535 0.210796 -0.888527 N -4.384963 -1.068311 -1.354452 H -4.703959 -1.969610 -1.638311 C -5.366932 -0.073273 -0.923817 H -4.824704 0.802893 -0.598585 H -5.955698 0.185914 -1.789110 H -6.056041 -0.463656 -0.147721 NMA-30water-NPT-pos-1_06298 FINAL SINGLE POINT ENERGY -248.233778101653 Magnitude (Debye) : 4.11133 C -2.243939 -2.138206 -1.264543 H -1.808534 -2.151972 -2.268552 H -2.756457 -3.070166 -1.011518 H -1.408962 -2.100333 -0.595043 C -3.073927 -0.917161 -1.050661 O -2.555648 0.210273 -0.891642 N -4.386790 -1.069373 -1.346589 H -4.717469 -1.969967 -1.640100 C -5.366178 -0.068386 -0.922756 H -4.819499 0.808873 -0.611488 H -5.968767 0.203745 -1.783365 H -6.053902 -0.431551 -0.142054 NMA-30water-NPT-pos-1_06299 FINAL SINGLE POINT ENERGY -248.234646301578 Magnitude (Debye) : 4.06646 C -2.245746 -2.125181 -1.262823 H -1.815215 -2.121794 -2.274547 H -2.781644 -3.048975 -1.044987 H -1.399078 -2.113642 -0.579700 C -3.061469 -0.915248 -1.053570 O -2.546170 0.209254 -0.894413 N -4.388213 -1.069906 -1.338406 H -4.732871 -1.972612 -1.641031 C -5.365593 -0.063700 -0.922074 H -4.813782 0.817243 -0.621578 H -5.983581 0.222488 -1.778819 H -6.046314 -0.399008 -0.138883 NMA-30water-NPT-pos-1_06300 FINAL SINGLE POINT ENERGY -248.234140043134 Magnitude (Debye) : 4.01861 C -2.246900 -2.112783 -1.260913 H -1.825290 -2.092319 -2.278536 H -2.807556 -3.026959 -1.081806 H -1.387935 -2.126044 -0.564742 C -3.049766 -0.912380 -1.057544 O -2.537054 0.207872 -0.896845 N -4.389147 -1.070041 -1.329997 H -4.748147 -1.974148 -1.639930 C -5.365027 -0.058924 -0.922030 H -4.807595 0.827507 -0.629079 H -5.997925 0.240582 -1.773914 H -6.035184 -0.367886 -0.135826 NMA-30water-NPT-pos-1_06301 FINAL SINGLE POINT ENERGY -248.232876437484 Magnitude (Debye) : 3.96599 C -2.246954 -2.101250 -1.258792 H -1.837724 -2.063851 -2.279836 H -2.833574 -3.005152 -1.120896 H -1.380057 -2.137662 -0.553763 C -3.039292 -0.908467 -1.062433 O -2.528229 0.206305 -0.898936 N -4.389516 -1.069875 -1.321452 H -4.761381 -1.971702 -1.635820 C -5.364240 -0.053722 -0.922852 H -4.801365 0.838494 -0.634588 H -6.009788 0.256587 -1.767399 H -6.022843 -0.340025 -0.130102 NMA-30water-NPT-pos-1_06302 FINAL SINGLE POINT ENERGY -248.231805902526 Magnitude (Debye) : 3.91042 C -2.245668 -2.090841 -1.256479 H -1.851036 -2.036675 -2.278692 H -2.858824 -2.984250 -1.161102 H -1.378481 -2.148529 -0.549120 C -3.030472 -0.903489 -1.068069 O -2.519612 0.204766 -0.900679 N -4.389249 -1.069394 -1.312838 H -4.771273 -1.964007 -1.628306 C -5.362992 -0.047802 -0.924638 H -4.795664 0.848837 -0.638851 H -6.017843 0.269401 -1.758798 H -6.011154 -0.316783 -0.119590 NMA-30water-NPT-pos-1_06303 FINAL SINGLE POINT ENERGY -248.231289409136 Magnitude (Debye) : 3.85732 C -2.243064 -2.081820 -1.254076 H -1.863482 -2.011038 -2.276141 H -2.882146 -2.964512 -1.201256 H -1.384220 -2.158695 -0.551460 C -3.023664 -0.897505 -1.074286 O -2.511130 0.203492 -0.902066 N -4.388274 -1.068457 -1.304188 H -4.777426 -1.951810 -1.617720 C -5.361142 -0.040995 -0.927277 H -4.790951 0.857461 -0.642555 H -6.021728 0.278390 -1.748593 H -6.000698 -0.298701 -0.103905 NMA-30water-NPT-pos-1_06304 FINAL SINGLE POINT ENERGY -248.230798612760 Magnitude (Debye) : 3.81519 C -2.239432 -2.074410 -1.251799 H -1.873293 -1.987138 -2.273616 H -2.902203 -2.945870 -1.240191 H -1.396118 -2.168341 -0.559568 C -3.019144 -0.890657 -1.080922 O -2.502729 0.202721 -0.903095 N -4.386529 -1.066809 -1.295501 H -4.780363 -1.937703 -1.605068 C -5.358673 -0.033293 -0.930435 H -4.787391 0.863921 -0.646203 H -6.022095 0.283422 -1.738173 H -5.990622 -0.285487 -0.084733 NMA-30water-NPT-pos-1_06305 FINAL SINGLE POINT ENERGY -248.229746903573 Magnitude (Debye) : 3.79418 C -2.235278 -2.068746 -1.250014 H -1.878937 -1.965135 -2.272410 H -2.917706 -2.928217 -1.276781 H -1.410952 -2.177864 -0.570446 C -3.017068 -0.883146 -1.087824 O -2.494378 0.202673 -0.903767 N -4.383961 -1.064137 -1.286764 H -4.781246 -1.925311 -1.591731 C -5.355651 -0.024824 -0.933636 H -4.784781 0.868534 -0.650063 H -6.020429 0.284806 -1.729567 H -5.979270 -0.276291 -0.065170 NMA-30water-NPT-pos-1_06306 FINAL SINGLE POINT ENERGY -248.228442691250 Magnitude (Debye) : 3.80341 C -2.231234 -2.064826 -1.249217 H -1.879317 -1.945199 -2.273166 H -2.927711 -2.911715 -1.310010 H -1.424075 -2.187885 -0.579844 C -3.017453 -0.875214 -1.094842 O -2.486074 0.203524 -0.904094 N -4.380573 -1.060175 -1.277980 H -4.781228 -1.917819 -1.578945 C -5.352162 -0.015811 -0.936393 H -4.782590 0.872316 -0.654206 H -6.018588 0.283111 -1.724904 H -5.965090 -0.270065 -0.048559 NMA-30water-NPT-pos-1_06307 FINAL SINGLE POINT ENERGY -248.227843333008 Magnitude (Debye) : 3.84750 C -2.227878 -2.062506 -1.249935 H -1.873852 -1.927551 -2.275616 H -2.931851 -2.897011 -1.339074 H -1.431027 -2.199061 -0.583610 C -3.020158 -0.867103 -1.101832 O -2.477835 0.205390 -0.904093 N -4.376452 -1.054819 -1.269206 H -4.780682 -1.916343 -1.567213 C -5.348287 -0.006499 -0.938342 H -4.780109 0.876723 -0.658601 H -6.018116 0.278882 -1.725689 H -5.947296 -0.265848 -0.037472 NMA-30water-NPT-pos-1_06308 FINAL SINGLE POINT ENERGY -248.228403842999 Magnitude (Debye) : 3.92441 C -2.225513 -2.061533 -1.252536 H -1.862438 -1.912468 -2.278696 H -2.930450 -2.885280 -1.363478 H -1.429856 -2.211666 -0.579658 C -3.024875 -0.859021 -1.108644 O -2.469697 0.208316 -0.903790 N -4.371779 -1.048170 -1.260559 H -4.778861 -1.919298 -1.556100 C -5.344089 0.002904 -0.939329 H -4.776680 0.883241 -0.663255 H -6.019548 0.272394 -1.732102 H -5.926122 -0.262924 -0.033108 NMA-30water-NPT-pos-1_06309 FINAL SINGLE POINT ENERGY -248.229382019918 Magnitude (Debye) : 4.02611 C -2.224039 -2.061602 -1.257091 H -1.845345 -1.900260 -2.280921 H -2.924463 -2.878072 -1.383080 H -1.422458 -2.225200 -0.569158 C -3.031131 -0.851122 -1.115124 O -2.461708 0.212272 -0.903212 N -4.366777 -1.040463 -1.252187 H -4.774318 -1.923318 -1.544586 C -5.339591 0.012284 -0.939440 H -4.771956 0.892920 -0.668331 H -6.022141 0.263615 -1.742791 H -5.902815 -0.260908 -0.035039 NMA-30water-NPT-pos-1_06310 FINAL SINGLE POINT ENERGY -248.229842971149 Magnitude (Debye) : 4.14099 C -2.223064 -2.062401 -1.263401 H -1.823128 -1.891213 -2.280868 H -2.915220 -2.876964 -1.398084 H -1.413533 -2.238464 -0.555749 C -3.038323 -0.843494 -1.121124 O -2.453924 0.217166 -0.902389 N -4.361665 -1.031957 -1.244223 H -4.765719 -1.924924 -1.531656 C -5.334765 0.021627 -0.938955 H -4.766099 0.906018 -0.674199 H -6.024224 0.252400 -1.755309 H -5.879464 -0.259747 -0.041266 NMA-30water-NPT-pos-1_06311 FINAL SINGLE POINT ENERGY -248.229739791664 Magnitude (Debye) : 4.25677 C -2.222144 -2.063657 -1.271139 H -1.796545 -1.885545 -2.277561 H -2.903993 -2.883019 -1.408942 H -1.408255 -2.250004 -0.543611 C -3.045763 -0.836168 -1.126510 O -2.446425 0.222848 -0.901355 N -4.356635 -1.022842 -1.236763 H -4.752522 -1.921909 -1.516748 C -5.329532 0.031000 -0.938257 H -4.759805 0.921940 -0.681373 H -6.023927 0.238752 -1.766951 H -5.858626 -0.259627 -0.048670 NMA-30water-NPT-pos-1_06312 FINAL SINGLE POINT ENERGY -248.229708418608 Magnitude (Debye) : 4.36294 C -2.220976 -2.065168 -1.279976 H -1.766473 -1.883354 -2.270717 H -2.891558 -2.896257 -1.416241 H -1.410472 -2.258560 -0.535899 C -3.052732 -0.829135 -1.131172 O -2.439313 0.229137 -0.900153 N -4.351842 -1.013196 -1.229858 H -4.735279 -1.914028 -1.499942 C -5.323807 0.040498 -0.937708 H -4.754122 0.939478 -0.690347 H -6.019879 0.223001 -1.775548 H -5.842705 -0.260718 -0.053967 NMA-30water-NPT-pos-1_06313 FINAL SINGLE POINT ENERGY -248.230108575427 Magnitude (Debye) : 4.45240 C -2.219483 -2.066830 -1.289649 H -1.733829 -1.884593 -2.260812 H -2.877981 -2.915373 -1.420602 H -1.421974 -2.263298 -0.534009 C -3.058528 -0.822349 -1.135033 O -2.432714 0.235830 -0.898831 N -4.347409 -1.002984 -1.223512 H -4.715600 -1.903063 -1.481908 C -5.317554 0.050177 -0.937522 H -4.750157 0.957240 -0.701415 H -6.011638 0.205822 -1.779977 H -5.833179 -0.262781 -0.055019 NMA-30water-NPT-pos-1_06314 FINAL SINGLE POINT ENERGY -248.230627560195 Magnitude (Debye) : 4.52187 C -2.217807 -2.068617 -1.299980 H -1.699500 -1.889063 -2.248963 H -2.862786 -2.937944 -1.422680 H -1.442373 -2.263906 -0.537365 C -3.062511 -0.815749 -1.138056 O -2.426757 0.242721 -0.897446 N -4.343419 -0.992098 -1.217697 H -4.695786 -1.892225 -1.463687 C -5.310835 0.059997 -0.937670 H -4.748757 0.974090 -0.714556 H -5.999835 0.188154 -1.780369 H -5.830062 -0.264861 -0.051781 NMA-30water-NPT-pos-1_06315 FINAL SINGLE POINT ENERGY -248.230754651256 Magnitude (Debye) : 4.57067 C -2.216250 -2.070540 -1.310898 H -1.664331 -1.896435 -2.236648 H -2.845412 -2.961025 -1.423217 H -1.469275 -2.260591 -0.543448 C -3.064151 -0.809269 -1.140241 O -2.421558 0.249614 -0.896054 N -4.339931 -0.980449 -1.212376 H -4.678160 -1.884781 -1.446259 C -5.303806 0.069817 -0.937910 H -4.750293 0.989470 -0.729407 H -5.986078 0.171060 -1.778026 H -5.831995 -0.265340 -0.046192 NMA-30water-NPT-pos-1_06316 FINAL SINGLE POINT ENERGY -248.230415506083 Magnitude (Debye) : 4.59853 C -2.215181 -2.072586 -1.322433 H -1.629166 -1.906302 -2.225310 H -2.825672 -2.981889 -1.423086 H -1.498774 -2.253998 -0.548162 C -3.063079 -0.802857 -1.141637 O -2.417204 0.256340 -0.894706 N -4.336980 -0.968081 -1.207533 H -4.664302 -1.882272 -1.430092 C -5.296689 0.079433 -0.937888 H -4.754582 1.003536 -0.745328 H -5.972591 0.155568 -1.775039 H -5.836890 -0.262355 -0.041092 NMA-30water-NPT-pos-1_06317 FINAL SINGLE POINT ENERGY -248.230132424383 Magnitude (Debye) : 4.60416 C -2.214903 -2.074686 -1.334668 H -1.594913 -1.918228 -2.215967 H -2.804034 -2.998609 -1.423258 H -1.526558 -2.244955 -0.546905 C -3.059122 -0.796493 -1.142332 O -2.413736 0.262767 -0.893438 N -4.334568 -0.955234 -1.203184 H -4.654642 -1.883459 -1.414953 C -5.289728 0.088635 -0.937291 H -4.760939 1.017072 -0.761536 H -5.961588 0.142522 -1.773568 H -5.842656 -0.254327 -0.038991 NMA-30water-NPT-pos-1_06318 FINAL SINGLE POINT ENERGY -248.230564022946 Magnitude (Debye) : 4.58560 C -2.215497 -2.076715 -1.347606 H -1.562579 -1.931773 -2.208951 H -2.781653 -3.010386 -1.424708 H -1.549624 -2.234069 -0.536493 C -3.052319 -0.790206 -1.142452 O -2.411130 0.268811 -0.892271 N -4.332608 -0.942293 -1.199357 H -4.648689 -1.884928 -1.400158 C -5.283164 0.097276 -0.935962 H -4.768384 1.031179 -0.777262 H -5.954528 0.132523 -1.774991 H -5.847718 -0.240330 -0.041254 NMA-30water-NPT-pos-1_06319 FINAL SINGLE POINT ENERGY -248.231628132490 Magnitude (Debye) : 4.54193 C -2.216725 -2.078504 -1.361027 H -1.533212 -1.946479 -2.203929 H -2.760240 -3.017582 -1.428275 H -1.567624 -2.221471 -0.517054 C -3.042913 -0.784071 -1.142144 O -2.409296 0.274442 -0.891203 N -4.330897 -0.929660 -1.196061 H -4.645615 -1.882830 -1.385018 C -5.277212 0.105310 -0.933958 H -4.775949 1.046787 -0.791899 H -5.951617 0.125940 -1.779313 H -5.851302 -0.220256 -0.047760 NMA-30water-NPT-pos-1_06320 FINAL SINGLE POINT ENERGY -248.232527500479 Magnitude (Debye) : 4.47506 C -2.218103 -2.079861 -1.374477 H -1.507763 -1.961836 -2.200164 H -2.741783 -3.021474 -1.434551 H -1.582639 -2.207014 -0.492231 C -3.031333 -0.778221 -1.141579 O -2.408096 0.279682 -0.890217 N -4.329126 -0.917636 -1.193271 H -4.644769 -1.874508 -1.369163 C -5.272049 0.112828 -0.931548 H -4.782965 1.064185 -0.805096 H -5.951857 0.122980 -1.785223 H -5.853538 -0.194805 -0.056920 NMA-30water-NPT-pos-1_06321 FINAL SINGLE POINT ENERGY -248.232725178181 Magnitude (Debye) : 4.39067 C -2.219092 -2.080589 -1.387387 H -1.486903 -1.977263 -2.196896 H -2.728188 -3.023704 -1.443820 H -1.597635 -2.190733 -0.467504 C -3.018148 -0.772827 -1.140937 O -2.407358 0.284605 -0.889286 N -4.326939 -0.906366 -1.190930 H -4.645946 -1.859419 -1.352652 C -5.267781 0.120051 -0.929133 H -4.789209 1.082783 -0.816754 H -5.953588 0.123725 -1.790733 H -5.855362 -0.165326 -0.065998 NMA-30water-NPT-pos-1_06322 FINAL SINGLE POINT ENERGY -248.232329343549 Magnitude (Debye) : 4.29822 C -2.219281 -2.080531 -1.399227 H -1.470859 -1.992118 -2.193680 H -2.720873 -3.025523 -1.456068 H -1.614987 -2.173144 -0.448096 C -3.004011 -0.768080 -1.140405 O -2.406899 0.289321 -0.888382 N -4.323991 -0.895824 -1.188956 H -4.649445 -1.839319 -1.335925 C -5.264435 0.127284 -0.927140 H -4.794807 1.101286 -0.826934 H -5.955156 0.128123 -1.793957 H -5.858129 -0.133491 -0.071815 NMA-30water-NPT-pos-1_06323 FINAL SINGLE POINT ENERGY -248.231962356028 Magnitude (Debye) : 4.20947 C -2.218479 -2.079620 -1.409603 H -1.459339 -2.005744 -2.190551 H -2.720460 -3.027131 -1.471023 H -1.635798 -2.155249 -0.437615 C -2.989593 -0.764154 -1.140163 O -2.406538 0.293955 -0.887476 N -4.319998 -0.885852 -1.187255 H -4.655942 -1.817754 -1.319642 C -5.261993 0.134841 -0.925894 H -4.800005 1.118167 -0.835748 H -5.955414 0.135955 -1.793692 H -5.862899 -0.100872 -0.071834 NMA-30water-NPT-pos-1_06324 FINAL SINGLE POINT ENERGY -248.231961748154 Magnitude (Debye) : 4.13580 C -2.216727 -2.077903 -1.418292 H -1.451567 -2.017531 -2.188025 H -2.726697 -3.027463 -1.488229 H -1.659771 -2.138391 -0.437439 C -2.975529 -0.761179 -1.140372 O -2.406109 0.298624 -0.886550 N -4.314789 -0.876248 -1.185743 H -4.666100 -1.798717 -1.304441 C -5.260437 0.142968 -0.925512 H -4.804924 1.132218 -0.843271 H -5.953986 0.146815 -1.789693 H -5.869674 -0.068605 -0.065240 NMA-30water-NPT-pos-1_06325 FINAL SINGLE POINT ENERGY -248.232060306442 Magnitude (Debye) : 4.08540 C -2.214259 -2.075513 -1.425271 H -1.446460 -2.026966 -2.186930 H -2.738649 -3.024590 -1.507120 H -1.685307 -2.124080 -0.446501 C -2.962375 -0.759201 -1.141164 O -2.405473 0.303420 -0.885591 N -4.308348 -0.866901 -1.184361 H -4.679937 -1.784755 -1.290702 C -5.259777 0.151805 -0.925871 H -4.809406 1.142934 -0.849511 H -5.951324 0.160121 -1.782707 H -5.877110 -0.037348 -0.053322 NMA-30water-NPT-pos-1_06326 FINAL SINGLE POINT ENERGY -248.231588553346 Magnitude (Debye) : 4.06173 C -2.211426 -2.072611 -1.430726 H -1.442928 -2.033668 -2.188111 H -2.755040 -3.016437 -1.527096 H -1.709702 -2.113854 -0.461338 C -2.950575 -0.758174 -1.142635 O -2.404518 0.308389 -0.884601 N -4.300834 -0.857874 -1.183082 H -4.696292 -1.775620 -1.278448 C -5.260010 0.161382 -0.926660 H -4.812963 1.150673 -0.854416 H -5.948574 0.175157 -1.774297 H -5.882954 -0.007503 -0.038870 NMA-30water-NPT-pos-1_06327 FINAL SINGLE POINT ENERGY -248.230294650112 Magnitude (Debye) : 4.06392 C -2.208608 -2.069319 -1.435036 H -1.440188 -2.037392 -2.192084 H -2.774588 -3.001483 -1.547594 H -1.729551 -2.109134 -0.476602 C -2.940435 -0.757950 -1.144833 O -2.403152 0.313529 -0.883586 N -4.292544 -0.849377 -1.181895 H -4.712870 -1.768651 -1.267481 C -5.261060 0.171644 -0.927496 H -4.814837 1.156543 -0.857924 H -5.947238 0.191137 -1.766451 H -5.884862 0.020535 -0.025048 NMA-30water-NPT-pos-1_06328 FINAL SINGLE POINT ENERGY -248.229026772133 Magnitude (Debye) : 4.08824 C -2.206108 -2.065687 -1.438669 H -1.437977 -2.038016 -2.198799 H -2.796262 -2.979212 -1.568152 H -1.741568 -2.111098 -0.486539 C -2.932109 -0.758296 -1.147748 O -2.401302 0.318789 -0.882562 N -4.283840 -0.841640 -1.180790 H -4.726933 -1.760484 -1.257610 C -5.262739 0.182485 -0.928049 H -4.814171 1.162052 -0.860022 H -5.948651 0.207284 -1.760979 H -5.881125 0.046245 -0.014386 NMA-30water-NPT-pos-1_06329 FINAL SINGLE POINT ENERGY -248.228791370937 Magnitude (Debye) : 4.12915 C -2.204059 -2.061685 -1.441990 H -1.436549 -2.035538 -2.207606 H -2.819437 -2.950293 -1.588455 H -1.743826 -2.120549 -0.487488 C -2.925614 -0.758911 -1.151313 O -2.398916 0.324078 -0.881552 N -4.275084 -0.834801 -1.179746 H -4.736161 -1.748755 -1.248789 C -5.264780 0.193787 -0.928136 H -4.810279 1.168601 -0.860817 H -5.953429 0.222895 -1.758847 H -5.871083 0.068985 -0.008169 NMA-30water-NPT-pos-1_06330 FINAL SINGLE POINT ENERGY -248.229451567537 Magnitude (Debye) : 4.18008 C -2.202378 -2.057243 -1.445074 H -1.436487 -2.030069 -2.217445 H -2.843898 -2.916436 -1.608347 H -1.736729 -2.137743 -0.480022 C -2.920854 -0.759461 -1.155409 O -2.395975 0.329278 -0.880587 N -4.266600 -0.828849 -1.178739 H -4.739313 -1.733052 -1.241136 C -5.266877 0.205463 -0.927783 H -4.802911 1.176975 -0.860568 H -5.961143 0.237392 -1.759778 H -5.855272 0.088049 -0.006174 NMA-30water-NPT-pos-1_06331 FINAL SINGLE POINT ENERGY -248.229875420955 Magnitude (Debye) : 4.23433 C -2.200823 -2.052299 -1.447711 H -1.438408 -2.021828 -2.227170 H -2.869690 -2.880004 -1.627803 H -1.722867 -2.162227 -0.468704 C -2.917642 -0.759588 -1.159872 O -2.392494 0.334257 -0.879711 N -4.258652 -0.823617 -1.177749 H -4.736518 -1.715123 -1.234885 C -5.268715 0.217474 -0.927213 H -4.792412 1.187063 -0.859685 H -5.970419 0.250346 -1.762367 H -5.835314 0.102763 -0.006702 NMA-30water-NPT-pos-1_06332 FINAL SINGLE POINT ENERGY -248.229313730667 Magnitude (Debye) : 4.28635 C -2.199126 -2.046858 -1.449570 H -1.442720 -2.011121 -2.235879 H -2.896775 -2.843381 -1.646858 H -1.705886 -2.192831 -0.459715 C -2.915722 -0.758933 -1.164501 O -2.388523 0.338878 -0.878978 N -4.251438 -0.818816 -1.176767 H -4.729213 -1.698461 -1.230309 C -5.269971 0.229824 -0.926775 H -4.779676 1.197955 -0.858653 H -5.979423 0.261497 -1.764632 H -5.813555 0.112580 -0.006973 NMA-30water-NPT-pos-1_06333 FINAL SINGLE POINT ENERGY -248.228302891342 Magnitude (Debye) : 4.33241 C -2.197130 -2.041024 -1.450379 H -1.449468 -1.998302 -2.243129 H -2.924605 -2.808355 -1.665496 H -1.689307 -2.227874 -0.458422 C -2.914795 -0.757151 -1.169076 O -2.384134 0.343013 -0.878442 N -4.245111 -0.814110 -1.175798 H -4.719588 -1.687163 -1.227637 C -5.270349 0.242511 -0.926820 H -4.765918 1.208355 -0.857932 H -5.986460 0.270757 -1.764718 H -5.792402 0.117205 -0.004051 NMA-30water-NPT-pos-1_06334 FINAL SINGLE POINT ENERGY -248.227866491230 Magnitude (Debye) : 4.36980 C -2.194860 -2.034990 -1.450027 H -1.458311 -1.983741 -2.249016 H -2.951865 -2.775812 -1.683563 H -1.675815 -2.265463 -0.468075 C -2.914546 -0.753942 -1.173371 O -2.379417 0.346559 -0.878160 N -4.239832 -0.809246 -1.174868 H -4.709578 -1.684140 -1.226969 C -5.269619 0.255484 -0.927554 H -4.752365 1.217101 -0.857870 H -5.990457 0.278188 -1.761428 H -5.773502 0.116749 0.003846 NMA-30water-NPT-pos-1_06335 FINAL SINGLE POINT ENERGY -248.228213266282 Magnitude (Debye) : 4.39548 C -2.192515 -2.028993 -1.448587 H -1.468598 -1.967772 -2.254098 H -2.976586 -2.745887 -1.700760 H -1.666947 -2.303808 -0.489417 C -2.914666 -0.749082 -1.177167 O -2.374456 0.349452 -0.878180 N -4.235811 -0.804160 -1.174024 H -4.699892 -1.689468 -1.228205 C -5.267653 0.268595 -0.928928 H -4.739970 1.223574 -0.858637 H -5.991214 0.283976 -1.754520 H -5.757196 0.111862 0.016291 NMA-30water-NPT-pos-1_06336 FINAL SINGLE POINT ENERGY -248.228670218497 Magnitude (Debye) : 4.40593 C -2.190413 -2.023224 -1.446312 H -1.479555 -1.950663 -2.259168 H -2.996612 -2.718405 -1.716745 H -1.662958 -2.341514 -0.520712 C -2.914874 -0.742461 -1.180263 O -2.369314 0.351676 -0.878536 N -4.233274 -0.798990 -1.173324 H -4.689877 -1.700197 -1.231035 C -5.264403 0.281588 -0.930639 H -4.729193 1.227922 -0.860222 H -5.989419 0.288388 -1.744738 H -5.742638 0.103756 0.030699 NMA-30water-NPT-pos-1_06337 FINAL SINGLE POINT ENERGY -248.228577811186 Magnitude (Debye) : 4.39853 C -2.188920 -2.017764 -1.443617 H -1.490503 -1.932607 -2.264953 H -3.010203 -2.693315 -1.731290 H -1.662798 -2.377863 -0.558020 C -2.914939 -0.734097 -1.182481 O -2.364017 0.353278 -0.879236 N -4.232381 -0.793968 -1.172828 H -4.678301 -1.711801 -1.235024 C -5.259850 0.294114 -0.932237 H -4.719935 1.231042 -0.862460 H -5.986450 0.291740 -1.733605 H -5.728447 0.094038 0.043461 NMA-30water-NPT-pos-1_06338 FINAL SINGLE POINT ENERGY -248.228102852265 Magnitude (Debye) : 4.37260 C -2.188377 -2.012546 -1.441041 H -1.501047 -1.913741 -2.271822 H -3.016527 -2.670945 -1.744420 H -1.664312 -2.412968 -0.595869 C -2.914713 -0.724157 -1.183677 O -2.358557 0.354365 -0.880270 N -4.233153 -0.789296 -1.172590 H -4.664323 -1.720108 -1.239718 C -5.253986 0.305787 -0.933277 H -4.711644 1.234342 -0.865096 H -5.983956 0.294363 -1.722954 H -5.713430 0.084433 0.051366 NMA-30water-NPT-pos-1_06339 FINAL SINGLE POINT ENERGY -248.227897572466 Magnitude (Debye) : 4.32933 C -2.189035 -2.007383 -1.439142 H -1.511124 -1.894201 -2.279616 H -3.015923 -2.652069 -1.756495 H -1.664938 -2.447512 -0.628686 C -2.914154 -0.712943 -1.183755 O -2.352906 0.355110 -0.881610 N -4.235459 -0.785054 -1.172658 H -4.648070 -1.722626 -1.244747 C -5.246845 0.316246 -0.933453 H -4.703584 1.239296 -0.867863 H -5.983264 0.296612 -1.714288 H -5.697043 0.076484 0.052599 NMA-30water-NPT-pos-1_06340 FINAL SINGLE POINT ENERGY -248.228394541934 Magnitude (Debye) : 4.27165 C -2.190964 -2.002066 -1.438323 H -1.520898 -1.874166 -2.287684 H -3.009886 -2.637807 -1.768178 H -1.662911 -2.481837 -0.652793 C -2.913331 -0.700876 -1.182672 O -2.347022 0.355733 -0.883211 N -4.239021 -0.781173 -1.173072 H -4.630748 -1.719135 -1.249890 C -5.238519 0.325222 -0.932683 H -4.695188 1.246880 -0.870558 H -5.984800 0.298878 -1.708190 H -5.679560 0.071342 0.047208 NMA-30water-NPT-pos-1_06341 FINAL SINGLE POINT ENERGY -248.229165104801 Magnitude (Debye) : 4.20457 C -2.194009 -1.996478 -1.438715 H -1.530558 -1.853870 -2.295083 H -3.000705 -2.629370 -1.780291 H -1.658299 -2.514860 -0.667789 C -2.912412 -0.688456 -1.180437 O -2.340859 0.356490 -0.885022 N -4.243454 -0.777435 -1.173859 H -4.614448 -1.711645 -1.255103 C -5.229154 0.332590 -0.931123 H -4.686331 1.257139 -0.873086 H -5.987862 0.301606 -1.704143 H -5.662037 0.069627 0.037138 NMA-30water-NPT-pos-1_06342 FINAL SINGLE POINT ENERGY -248.229405020539 Magnitude (Debye) : 4.13555 C -2.197859 -1.990658 -1.440197 H -1.540140 -1.833590 -2.300868 H -2.990806 -2.627640 -1.793561 H -1.652938 -2.543869 -0.676101 C -2.911631 -0.676225 -1.177109 O -2.334369 0.357649 -0.886984 N -4.248318 -0.773530 -1.175038 H -4.601661 -1.703677 -1.260506 C -5.218933 0.338384 -0.929116 H -4.677395 1.269089 -0.875452 H -5.990906 0.305266 -1.700861 H -5.646130 0.071413 0.025874 NMA-30water-NPT-pos-1_06343 FINAL SINGLE POINT ENERGY -248.229276236812 Magnitude (Debye) : 4.07392 C -2.202208 -1.984772 -1.442546 H -1.549424 -1.813596 -2.304376 H -2.981962 -2.632672 -1.808318 H -1.649378 -2.565422 -0.681225 C -2.911255 -0.664718 -1.172790 O -2.327516 0.359456 -0.889041 N -4.253190 -0.769167 -1.176619 H -4.594560 -1.698730 -1.266273 C -5.208049 0.342766 -0.927074 H -4.669062 1.281049 -0.877714 H -5.992158 0.310285 -1.696890 H -5.633697 0.076379 0.017574 NMA-30water-NPT-pos-1_06344 FINAL SINGLE POINT ENERGY -248.229604368016 Magnitude (Debye) : 4.02876 C -2.206880 -1.979050 -1.445573 H -1.557929 -1.794112 -2.305386 H -2.974754 -2.643367 -1.824282 H -1.649760 -2.576539 -0.686123 C -2.911539 -0.654423 -1.167612 O -2.320278 0.362113 -0.891144 N -4.257729 -0.764212 -1.178609 H -4.594245 -1.698341 -1.272460 C -5.196724 0.345959 -0.925329 H -4.661983 1.291214 -0.879920 H -5.990220 0.316967 -1.691154 H -5.626176 0.084151 0.015670 NMA-30water-NPT-pos-1_06345 FINAL SINGLE POINT ENERGY -248.230746820117 Magnitude (Debye) : 4.00649 C -2.211868 -1.973706 -1.449179 H -1.564991 -1.775287 -2.304139 H -2.968620 -2.657548 -1.840597 H -1.655186 -2.575490 -0.692408 C -2.912685 -0.645733 -1.161717 O -2.312662 0.365742 -0.893255 N -4.261703 -0.758762 -1.181016 H -4.600391 -1.701060 -1.278884 C -5.185214 0.348171 -0.923993 H -4.656444 1.298219 -0.882060 H -5.984459 0.325438 -1.683266 H -5.623906 0.094665 0.021421 NMA-30water-NPT-pos-1_06346 FINAL SINGLE POINT ENERGY -248.232310453722 Magnitude (Debye) : 4.00991 C -2.217287 -1.968870 -1.453362 H -1.569897 -1.757194 -2.301205 H -2.962402 -2.672467 -1.856107 H -1.665475 -2.562132 -0.700091 C -2.914794 -0.638909 -1.155246 O -2.304702 0.370364 -0.895351 N -4.264958 -0.753083 -1.183833 H -4.611564 -1.703264 -1.285167 C -5.173805 0.349557 -0.922900 H -4.652190 1.301509 -0.884051 H -5.975152 0.335624 -1.673614 H -5.625834 0.108264 0.033362 NMA-30water-NPT-pos-1_06347 FINAL SINGLE POINT ENERGY -248.233722748293 Magnitude (Debye) : 4.03873 C -2.223309 -1.964529 -1.458208 H -1.572067 -1.739863 -2.297272 H -2.955021 -2.685494 -1.869726 H -1.679160 -2.537960 -0.707574 C -2.917849 -0.634060 -1.148331 O -2.296476 0.375894 -0.897425 N -4.267387 -0.747476 -1.187033 H -4.625895 -1.701068 -1.290919 C -5.162793 0.350226 -0.921684 H -4.648410 1.301452 -0.885751 H -5.963424 0.347286 -1.663267 H -5.629866 0.125399 0.048085 NMA-30water-NPT-pos-1_06348 FINAL SINGLE POINT ENERGY -248.234671011299 Magnitude (Debye) : 4.09031 C -2.230106 -1.960516 -1.463879 H -1.571222 -1.723345 -2.292903 H -2.945987 -2.694720 -1.880742 H -1.693706 -2.505853 -0.711898 C -2.921722 -0.631133 -1.141101 O -2.288112 0.382140 -0.899486 N -4.268919 -0.742167 -1.190559 H -4.641708 -1.691975 -1.295909 C -5.152453 0.350285 -0.919919 H -4.643907 1.299186 -0.886989 H -5.950990 0.360061 -1.653714 H -5.633595 0.146214 0.061724 NMA-30water-NPT-pos-1_06349 FINAL SINGLE POINT ENERGY -248.235343693348 Magnitude (Debye) : 4.16006 C -2.237788 -1.956543 -1.470554 H -1.567485 -1.707765 -2.288371 H -2.935619 -2.699323 -1.888976 H -1.706139 -2.469346 -0.709503 C -2.926191 -0.629931 -1.133686 O -2.279796 0.388831 -0.901560 N -4.269511 -0.737248 -1.194334 H -4.657898 -1.675710 -1.300160 C -5.143021 0.349876 -0.917256 H -4.637388 1.296213 -0.887626 H -5.939661 0.373536 -1.646441 H -5.634983 0.170304 0.071220 NMA-30water-NPT-pos-1_06350 FINAL SINGLE POINT ENERGY -248.235869244755 Magnitude (Debye) : 4.24171 C -2.246302 -1.952302 -1.478313 H -1.561380 -1.693352 -2.283613 H -2.925043 -2.699712 -1.894793 H -1.714194 -2.431407 -0.697784 C -2.930958 -0.630138 -1.126226 O -2.271752 0.395638 -0.903677 N -4.269149 -0.732668 -1.198261 H -4.674086 -1.654302 -1.303961 C -5.134684 0.349218 -0.913511 H -4.627812 1.293841 -0.887597 H -5.930733 0.387284 -1.642417 H -5.632783 0.196694 0.075032 NMA-30water-NPT-pos-1_06351 FINAL SINGLE POINT ENERGY -248.235812455198 Magnitude (Debye) : 4.32821 C -2.255365 -1.947562 -1.486991 H -1.553724 -1.680416 -2.278331 H -2.915984 -2.697404 -1.898988 H -1.717528 -2.393379 -0.676859 C -2.935683 -0.631358 -1.118874 O -2.264229 0.402211 -0.905867 N -4.267856 -0.728266 -1.202231 H -4.690547 -1.631505 -1.307802 C -5.127576 0.348620 -0.908717 H -4.614702 1.292681 -0.886957 H -5.924521 0.400886 -1.641706 H -5.626734 0.223980 0.073405 NMA-30water-NPT-pos-1_06352 FINAL SINGLE POINT ENERGY -248.234384882363 Magnitude (Debye) : 4.41279 C -2.264488 -1.942203 -1.496144 H -1.545458 -1.669299 -2.272196 H -2.910353 -2.694585 -1.902531 H -1.717968 -2.355052 -0.650096 C -2.940014 -0.633157 -1.111800 O -2.257476 0.408205 -0.908152 N -4.265714 -0.723857 -1.206136 H -4.707807 -1.611520 -1.312239 C -5.121759 0.348475 -0.903120 H -4.598281 1.292449 -0.885874 H -5.920304 0.413932 -1.643427 H -5.617590 0.250535 0.068333 NMA-30water-NPT-pos-1_06353 FINAL SINGLE POINT ENERGY -248.231504777059 Magnitude (Debye) : 4.48904 C -2.273121 -1.936191 -1.505174 H -1.537474 -1.660297 -2.265060 H -2.909612 -2.693314 -1.906190 H -1.718519 -2.315758 -0.622798 C -2.943615 -0.635114 -1.105187 O -2.251718 0.413316 -0.910541 N -4.262905 -0.719339 -1.209881 H -4.725912 -1.597235 -1.317691 C -5.117210 0.349202 -0.897130 H -4.579385 1.292175 -0.884583 H -5.916718 0.426030 -1.646068 H -5.606950 0.274748 0.063190 NMA-30water-NPT-pos-1_06354 FINAL SINGLE POINT ENERGY -248.227951276630 Magnitude (Debye) : 4.55019 C -2.280824 -1.929561 -1.513516 H -1.530450 -1.653588 -2.257110 H -2.914137 -2.694601 -1.910126 H -1.722023 -2.275398 -0.600202 C -2.946193 -0.636848 -1.099230 O -2.247137 0.417293 -0.913029 N -4.259727 -0.714769 -1.213395 H -4.743768 -1.588987 -1.324282 C -5.113805 0.351178 -0.891211 H -4.559203 1.290688 -0.883315 H -5.912341 0.436857 -1.647983 H -5.596790 0.295257 0.061861 NMA-30water-NPT-pos-1_06355 FINAL SINGLE POINT ENERGY -248.224795140763 Magnitude (Debye) : 4.58928 C -2.287362 -1.922423 -1.520762 H -1.524746 -1.649193 -2.248920 H -2.922940 -2.697888 -1.913739 H -1.730292 -2.234808 -0.586060 C -2.947515 -0.638046 -1.094120 O -2.243850 0.419956 -0.915588 N -4.256557 -0.710337 -1.216621 H -4.759172 -1.584796 -1.331831 C -5.111350 0.354658 -0.885740 H -4.538961 1.287126 -0.882215 H -5.906210 0.446215 -1.647842 H -5.588699 0.311125 0.067338 NMA-30water-NPT-pos-1_06356 FINAL SINGLE POINT ENERGY -248.222765215077 Magnitude (Debye) : 4.60086 C -2.292709 -1.914945 -1.526696 H -1.520378 -1.646961 -2.241389 H -2.934007 -2.701305 -1.915893 H -1.743781 -2.195650 -0.582000 C -2.947438 -0.638468 -1.090045 O -2.241906 0.421204 -0.918178 N -4.253766 -0.706258 -1.219510 H -4.769576 -1.581789 -1.340000 C -5.109636 0.359742 -0.880867 H -4.519674 1.281286 -0.881289 H -5.898147 0.454083 -1.644934 H -5.583158 0.321882 0.080328 NMA-30water-NPT-pos-1_06357 FINAL SINGLE POINT ENERGY -248.221846582537 Magnitude (Debye) : 4.58272 C -2.296990 -1.907314 -1.531298 H -1.517110 -1.646618 -2.235580 H -2.945034 -2.702509 -1.915389 H -1.761553 -2.160169 -0.587336 C -2.945932 -0.637951 -1.087181 O -2.241296 0.421013 -0.920747 N -4.251640 -0.702670 -1.222008 H -4.773022 -1.577684 -1.348470 C -5.108486 0.366371 -0.876469 H -4.502000 1.273756 -0.880392 H -5.888878 0.460644 -1.639313 H -5.579356 0.327488 0.098832 NMA-30water-NPT-pos-1_06358 FINAL SINGLE POINT ENERGY -248.221656966654 Magnitude (Debye) : 4.53635 C -2.300412 -1.899680 -1.534727 H -1.514624 -1.647830 -2.232493 H -2.954163 -2.699579 -1.911422 H -1.781386 -2.130917 -0.599109 C -2.943098 -0.636404 -1.085691 O -2.241963 0.419442 -0.923238 N -4.250344 -0.699585 -1.224058 H -4.768772 -1.571666 -1.357055 C -5.107762 0.374343 -0.872232 H -4.486212 1.265825 -0.879256 H -5.879925 0.466273 -1.631753 H -5.575689 0.328254 0.119035 NMA-30water-NPT-pos-1_06359 FINAL SINGLE POINT ENERGY -248.221913442999 Magnitude (Debye) : 4.46662 C -2.303196 -1.892130 -1.537298 H -1.512736 -1.650286 -2.232806 H -2.960455 -2.691605 -1.903828 H -1.800083 -2.110435 -0.612516 C -2.939163 -0.633805 -1.085718 O -2.243811 0.416625 -0.925594 N -4.249899 -0.696874 -1.225600 H -4.757522 -1.564627 -1.365762 C -5.107338 0.383352 -0.867783 H -4.472265 1.259194 -0.877554 H -5.873236 0.471483 -1.623496 H -5.570521 0.324787 0.136839 NMA-30water-NPT-pos-1_06360 FINAL SINGLE POINT ENERGY -248.222836309556 Magnitude (Debye) : 4.38077 C -2.305493 -1.884689 -1.539388 H -1.511534 -1.653761 -2.236695 H -2.964090 -2.678958 -1.893171 H -1.814213 -2.100814 -0.622139 C -2.934463 -0.630209 -1.087376 O -2.246706 0.412774 -0.927760 N -4.250201 -0.694294 -1.226577 H -4.741231 -1.558896 -1.374792 C -5.107102 0.393045 -0.862830 H -4.459991 1.255552 -0.874972 H -5.870597 0.476833 -1.615760 H -5.562763 0.317906 0.149123 NMA-30water-NPT-pos-1_06361 FINAL SINGLE POINT ENERGY -248.224831649524 Magnitude (Debye) : 4.28704 C -2.307302 -1.877350 -1.541275 H -1.511375 -1.658133 -2.243783 H -2.966333 -2.663261 -1.880656 H -1.821322 -2.103151 -0.624146 C -2.929416 -0.625759 -1.090743 O -2.250475 0.408174 -0.929683 N -4.251077 -0.691559 -1.226944 H -4.722526 -1.557352 -1.384443 C -5.106962 0.403079 -0.857257 H -4.449365 1.256110 -0.871266 H -5.872985 0.482820 -1.609159 H -5.552160 0.308532 0.154461 NMA-30water-NPT-pos-1_06362 FINAL SINGLE POINT ENERGY -248.227489355227 Magnitude (Debye) : 4.19294 C -2.308423 -1.870137 -1.542973 H -1.512740 -1.663349 -2.253267 H -2.969209 -2.647024 -1.867884 H -1.821032 -2.117063 -0.618370 C -2.924486 -0.620701 -1.095854 O -2.254908 0.403182 -0.931311 N -4.252356 -0.688446 -1.226690 H -4.703764 -1.561947 -1.394878 C -5.106860 0.413170 -0.851170 H -4.440711 1.261271 -0.866301 H -5.880157 0.489819 -1.603354 H -5.539335 0.297554 0.153375 NMA-30water-NPT-pos-1_06363 FINAL SINGLE POINT ENERGY -248.229751818550 Magnitude (Debye) : 4.10401 C -2.308514 -1.863162 -1.544231 H -1.516023 -1.669367 -2.264152 H -2.974830 -2.632856 -1.856447 H -1.815092 -2.140612 -0.608445 C -2.920152 -0.615374 -1.102699 O -2.259749 0.398216 -0.932587 N -4.253929 -0.684898 -1.225854 H -4.686234 -1.572292 -1.405853 C -5.106752 0.423113 -0.844879 H -4.434724 1.270567 -0.860045 H -5.890741 0.498062 -1.597152 H -5.525672 0.285711 0.148231 NMA-30water-NPT-pos-1_06364 FINAL SINGLE POINT ENERGY -248.230833484434 Magnitude (Debye) : 4.02454 C -2.307259 -1.856680 -1.544694 H -1.521352 -1.676092 -2.275517 H -2.984482 -2.622414 -1.847470 H -1.806351 -2.170760 -0.599831 C -2.916869 -0.610191 -1.111219 O -2.264713 0.393734 -0.933450 N -4.255742 -0.681043 -1.224529 H -4.670092 -1.585446 -1.416632 C -5.106582 0.432775 -0.838807 H -4.432284 1.282883 -0.852545 H -5.902736 0.507656 -1.589012 H -5.513010 0.273514 0.142699 NMA-30water-NPT-pos-1_06365 FINAL SINGLE POINT ENERGY -248.231125269182 Magnitude (Debye) : 3.95944 C -2.304519 -1.851084 -1.544095 H -1.528506 -1.683350 -2.286718 H -2.997929 -2.615655 -1.841325 H -1.797576 -2.204064 -0.597529 C -2.915030 -0.605578 -1.121311 O -2.269498 0.390188 -0.933839 N -4.257753 -0.677107 -1.222839 H -4.655002 -1.597164 -1.426201 C -5.106285 0.442067 -0.833354 H -4.434131 1.296848 -0.843885 H -5.914168 0.518610 -1.577640 H -5.503120 0.261296 0.140611 NMA-30water-NPT-pos-1_06366 FINAL SINGLE POINT ENERGY -248.231594532090 Magnitude (Debye) : 3.91437 C -2.300380 -1.846851 -1.542341 H -1.536948 -1.690885 -2.297472 H -3.013443 -2.610951 -1.837718 H -1.790737 -2.237307 -0.604732 C -2.914932 -0.601900 -1.132828 O -2.273830 0.387970 -0.933696 N -4.259893 -0.673293 -1.220917 H -4.640885 -1.603632 -1.433625 C -5.105821 0.450898 -0.828740 H -4.440585 1.311238 -0.834151 H -5.923630 0.530847 -1.562432 H -5.497066 0.249426 0.144429 NMA-30water-NPT-pos-1_06367 FINAL SINGLE POINT ENERGY -248.232719045927 Magnitude (Debye) : 3.89579 C -2.295118 -1.844435 -1.539528 H -1.545958 -1.698389 -2.307814 H -3.028519 -2.605988 -1.836040 H -1.786726 -2.267945 -0.622344 C -2.916731 -0.599389 -1.145576 O -2.277508 0.387355 -0.932994 N -4.262059 -0.669700 -1.218876 H -4.628318 -1.602723 -1.438357 C -5.105218 0.459135 -0.824908 H -4.451369 1.325269 -0.823405 H -5.930597 0.544223 -1.543673 H -5.494790 0.238568 0.154128 NMA-30water-NPT-pos-1_06368 FINAL SINGLE POINT ENERGY -248.234107002827 Magnitude (Debye) : 3.90840 C -2.289120 -1.844149 -1.535928 H -1.554818 -1.705534 -2.317938 H -3.040786 -2.598778 -1.835727 H -1.785265 -2.294425 -0.648911 C -2.920407 -0.598082 -1.159307 O -2.280438 0.388449 -0.931741 N -4.264132 -0.666279 -1.216802 H -4.618592 -1.594565 -1.440384 C -5.104559 0.466593 -0.821545 H -4.465601 1.338713 -0.811682 H -5.935496 0.558532 -1.522506 H -5.495216 0.229736 0.167330 NMA-30water-NPT-pos-1_06369 FINAL SINGLE POINT ENERGY -248.234868193943 Magnitude (Debye) : 3.95428 C -2.282821 -1.846085 -1.531976 H -1.562981 -1.712008 -2.328005 H -3.048671 -2.588336 -1.836493 H -1.784889 -2.316444 -0.680725 C -2.925750 -0.597812 -1.173717 O -2.282644 0.391180 -0.929995 N -4.265996 -0.662846 -1.214746 H -4.613554 -1.581481 -1.440233 C -5.103952 0.473066 -0.818205 H -4.481932 1.351810 -0.799004 H -5.939521 0.573516 -1.500707 H -5.496782 0.224056 0.180562 NMA-30water-NPT-pos-1_06370 FINAL SINGLE POINT ENERGY -248.234467160598 Magnitude (Debye) : 4.03130 C -2.276661 -1.850080 -1.528240 H -1.570172 -1.717544 -2.337992 H -3.051724 -2.574938 -1.838406 H -1.783081 -2.335040 -0.712256 C -2.932374 -0.598242 -1.188459 O -2.284260 0.395313 -0.927863 N -4.267573 -0.659132 -1.212736 H -4.615240 -1.567257 -1.438804 C -5.103497 0.478382 -0.814457 H -4.498836 1.365006 -0.785425 H -5.944180 0.588860 -1.480251 H -5.498045 0.222403 0.190686 NMA-30water-NPT-pos-1_06371 FINAL SINGLE POINT ENERGY -248.233292348988 Magnitude (Debye) : 4.13211 C -2.271033 -1.855750 -1.525330 H -1.576348 -1.721938 -2.347626 H -3.050655 -2.560076 -1.841860 H -1.776863 -2.352178 -0.737341 C -2.939766 -0.598951 -1.203160 O -2.285497 0.400507 -0.925493 N -4.268863 -0.654891 -1.210798 H -4.625269 -1.555569 -1.436995 C -5.103282 0.482464 -0.810010 H -4.514950 1.378565 -0.771079 H -5.950655 0.604165 -1.462784 H -5.498082 0.225126 0.195855 NMA-30water-NPT-pos-1_06372 FINAL SINGLE POINT ENERGY -248.232194187725 Magnitude (Debye) : 4.24498 C -2.266189 -1.862611 -1.523719 H -1.581563 -1.725071 -2.356424 H -3.047115 -2.546158 -1.847445 H -1.764048 -2.369527 -0.751352 C -2.947345 -0.599511 -1.217446 O -2.286595 0.406369 -0.923053 N -4.269969 -0.650038 -1.208984 H -4.644081 -1.548062 -1.435223 C -5.103385 0.485366 -0.804770 H -4.529336 1.392244 -0.756233 H -5.959178 0.618920 -1.449162 H -5.496661 0.231920 0.195946 NMA-30water-NPT-pos-1_06373 FINAL SINGLE POINT ENERGY -248.231127063218 Magnitude (Debye) : 4.35394 C -2.262160 -1.870243 -1.523562 H -1.585806 -1.726914 -2.363821 H -3.043176 -2.535967 -1.855711 H -1.744669 -2.386967 -0.753324 C -2.954519 -0.599559 -1.230959 O -2.287778 0.412509 -0.920711 N -4.271097 -0.644707 -1.207382 H -4.670473 -1.543388 -1.433187 C -5.103857 0.487283 -0.798847 H -4.541542 1.405194 -0.741300 H -5.968809 0.632489 -1.439321 H -5.494249 0.241837 0.192576 NMA-30water-NPT-pos-1_06374 FINAL SINGLE POINT ENERGY -248.229488635224 Magnitude (Debye) : 4.44335 C -2.258777 -1.878386 -1.524682 H -1.588892 -1.727525 -2.369315 H -3.040573 -2.531902 -1.866871 H -1.721309 -2.402219 -0.746183 C -2.960745 -0.598848 -1.243382 O -2.289221 0.418578 -0.918619 N -4.272508 -0.639180 -1.206090 H -4.701821 -1.538125 -1.430098 C -5.104705 0.488508 -0.792513 H -4.551479 1.416160 -0.726812 H -5.977749 0.644176 -1.432498 H -5.491874 0.253430 0.188761 NMA-30water-NPT-pos-1_06375 FINAL SINGLE POINT ENERGY -248.227467187839 Magnitude (Debye) : 4.50173 C -2.255829 -1.886912 -1.526738 H -1.590467 -1.727045 -2.372615 H -3.039927 -2.535228 -1.880515 H -1.697976 -2.412030 -0.734863 C -2.965592 -0.597252 -1.254452 O -2.291043 0.424287 -0.916908 N -4.274447 -0.633753 -1.205185 H -4.734891 -1.528690 -1.425174 C -5.105894 0.489368 -0.786105 H -4.559202 1.423897 -0.713333 H -5.984012 0.653331 -1.427667 H -5.490819 0.265040 0.188079 NMA-30water-NPT-pos-1_06376 FINAL SINGLE POINT ENERGY -248.226045073830 Magnitude (Debye) : 4.52377 C -2.253209 -1.895747 -1.529421 H -1.590083 -1.725686 -2.373691 H -3.040406 -2.545710 -1.895515 H -1.678584 -2.413658 -0.724100 C -2.968781 -0.594771 -1.263971 O -2.293313 0.429412 -0.915678 N -4.277083 -0.628625 -1.204702 H -4.766687 -1.512907 -1.418033 C -5.107370 0.490148 -0.779894 H -4.564707 1.427594 -0.701353 H -5.986095 0.659475 -1.423940 H -5.492114 0.275201 0.193343 NMA-30water-NPT-pos-1_06377 FINAL SINGLE POINT ENERGY -248.225983935988 Magnitude (Debye) : 4.51019 C -2.250966 -1.904806 -1.532542 H -1.587320 -1.723718 -2.372751 H -3.040064 -2.561827 -1.910225 H -1.665958 -2.405697 -0.717148 C -2.970205 -0.591502 -1.271805 O -2.296056 0.433795 -0.915006 N -4.280469 -0.623852 -1.204626 H -4.795081 -1.490727 -1.408849 C -5.109095 0.491027 -0.773972 H -4.567824 1.427140 -0.691190 H -5.983424 0.662403 -1.420821 H -5.496016 0.282998 0.205275 NMA-30water-NPT-pos-1_06378 FINAL SINGLE POINT ENERGY -248.227060035816 Magnitude (Debye) : 4.46670 C -2.249257 -1.913938 -1.536061 H -1.581915 -1.721459 -2.370126 H -3.036659 -2.581404 -1.922884 H -1.661413 -2.388262 -0.715301 C -2.969929 -0.587616 -1.277884 O -2.299269 0.437332 -0.914946 N -4.284517 -0.619345 -1.204900 H -4.819169 -1.464316 -1.398331 C -5.111055 0.492064 -0.768204 H -4.568202 1.423188 -0.682945 H -5.976511 0.662229 -1.418319 H -5.501838 0.288183 0.222062 NMA-30water-NPT-pos-1_06379 FINAL SINGLE POINT ENERGY -248.228496559370 Magnitude (Debye) : 4.40253 C -2.248292 -1.922893 -1.540069 H -1.573861 -1.719266 -2.366148 H -3.028461 -2.602300 -1.932041 H -1.664640 -2.362888 -0.717774 C -2.968173 -0.583337 -1.282195 O -2.302925 0.439976 -0.915531 N -4.289017 -0.614900 -1.205440 H -4.839342 -1.437642 -1.387597 C -5.113251 0.493223 -0.762300 H -4.565425 1.416978 -0.676514 H -5.966852 0.659391 -1.416912 H -5.508266 0.291011 0.240166 NMA-30water-NPT-pos-1_06380 FINAL SINGLE POINT ENERGY -248.229640138502 Magnitude (Debye) : 4.32826 C -2.248278 -1.931318 -1.544768 H -1.563451 -1.717531 -2.361066 H -3.014785 -2.622922 -1.936853 H -1.673772 -2.332245 -0.721792 C -2.965288 -0.578927 -1.284792 O -2.306977 0.441728 -0.916776 N -4.293680 -0.610281 -1.206159 H -4.856875 -1.415450 -1.377894 C -5.115670 0.494426 -0.755939 H -4.559197 1.409978 -0.671653 H -5.956548 0.654596 -1.417354 H -5.513923 0.291957 0.255762 NMA-30water-NPT-pos-1_06381 FINAL SINGLE POINT ENERGY -248.230539162069 Magnitude (Debye) : 4.25286 C -2.249373 -1.938777 -1.550411 H -1.551232 -1.716658 -2.355011 H -2.996192 -2.642536 -1.937225 H -1.685803 -2.299597 -0.723122 C -2.961713 -0.574678 -1.285784 O -2.311350 0.442639 -0.918671 N -4.298223 -0.605324 -1.206992 H -4.872897 -1.401575 -1.370214 C -5.118265 0.495612 -0.748892 H -4.549572 1.403419 -0.668070 H -5.947678 0.648702 -1.420307 H -5.517830 0.291476 0.265968 NMA-30water-NPT-pos-1_06382 FINAL SINGLE POINT ENERGY -248.231616307214 Magnitude (Debye) : 4.18133 C -2.251601 -1.944806 -1.557182 H -1.537893 -1.717026 -2.348033 H -2.974423 -2.661374 -1.933785 H -1.697632 -2.267910 -0.717488 C -2.957931 -0.570901 -1.285336 O -2.315933 0.442801 -0.921180 N -4.302449 -0.600052 -1.207912 H -4.887210 -1.397301 -1.364938 C -5.120952 0.496770 -0.741103 H -4.537121 1.397923 -0.665488 H -5.941605 0.642574 -1.425882 H -5.519635 0.289858 0.269551 NMA-30water-NPT-pos-1_06383 FINAL SINGLE POINT ENERGY -248.232752828077 Magnitude (Debye) : 4.11518 C -2.254769 -1.949002 -1.565017 H -1.524110 -1.718949 -2.340166 H -2.952045 -2.680496 -1.927694 H -1.707537 -2.238941 -0.702756 C -2.954429 -0.567917 -1.283652 O -2.320569 0.442348 -0.924239 N -4.306280 -0.594689 -1.208930 H -4.897950 -1.400980 -1.361797 C -5.123611 0.497956 -0.732730 H -4.522948 1.393388 -0.663668 H -5.938537 0.636977 -1.433328 H -5.519684 0.287151 0.267175 NMA-30water-NPT-pos-1_06384 FINAL SINGLE POINT ENERGY -248.233377341430 Magnitude (Debye) : 4.05525 C -2.258473 -1.951085 -1.573515 H -1.510421 -1.722633 -2.331506 H -2.931756 -2.701281 -1.920249 H -1.716035 -2.212991 -0.680422 C -2.951667 -0.566038 -1.280966 O -2.325070 0.441441 -0.927763 N -4.309702 -0.589574 -1.210072 H -4.902440 -1.409191 -1.360133 C -5.126102 0.499271 -0.724136 H -4.508525 1.389200 -0.662375 H -5.937613 0.632534 -1.441080 H -5.518958 0.283150 0.261282 NMA-30water-NPT-pos-1_06385 FINAL SINGLE POINT ENERGY -248.233318989849 Magnitude (Debye) : 4.00424 C -2.262248 -1.950938 -1.582041 H -1.497161 -1.728146 -2.322264 H -2.915471 -2.724514 -1.912382 H -1.725284 -2.189529 -0.654962 C -2.950057 -0.565536 -1.277522 O -2.329237 0.440250 -0.931658 N -4.312700 -0.585036 -1.211364 H -4.898483 -1.418418 -1.359236 C -5.128279 0.500816 -0.715814 H -4.495381 1.384630 -0.661319 H -5.937425 0.629745 -1.447172 H -5.518838 0.277459 0.255489 NMA-30water-NPT-pos-1_06386 FINAL SINGLE POINT ENERGY -248.233123161232 Magnitude (Debye) : 3.96659 C -2.265750 -1.948620 -1.589940 H -1.484477 -1.735398 -2.312781 H -2.903631 -2.749491 -1.904322 H -1.737677 -2.167988 -0.631717 C -2.949932 -0.566603 -1.273560 O -2.332890 0.438930 -0.935837 N -4.315218 -0.581315 -1.212818 H -4.885255 -1.426258 -1.358553 C -5.130008 0.502650 -0.708251 H -4.484778 1.379229 -0.660116 H -5.936653 0.629015 -1.449797 H -5.520647 0.269694 0.253410 NMA-30water-NPT-pos-1_06387 FINAL SINGLE POINT ENERGY -248.233409794666 Magnitude (Debye) : 3.94703 C -2.268847 -1.944361 -1.596698 H -1.472402 -1.744151 -2.303475 H -2.895243 -2.773808 -1.895665 H -1.754766 -2.148172 -0.615009 C -2.951516 -0.569302 -1.269290 O -2.335890 0.437589 -0.940234 N -4.317147 -0.578516 -1.214424 H -4.863618 -1.432001 -1.357787 C -5.131211 0.504738 -0.701770 H -4.477450 1.373088 -0.658286 H -5.934553 0.630674 -1.447772 H -5.525031 0.259796 0.257122 NMA-30water-NPT-pos-1_06388 FINAL SINGLE POINT ENERGY -248.234073947084 Magnitude (Debye) : 3.94925 C -2.271590 -1.938504 -1.602003 H -1.460981 -1.754037 -2.294746 H -2.888626 -2.794102 -1.885805 H -1.776866 -2.130294 -0.607176 C -2.954906 -0.573543 -1.264894 O -2.338165 0.436275 -0.944808 N -4.318356 -0.576610 -1.216157 H -4.835990 -1.436711 -1.356903 C -5.131898 0.506928 -0.696419 H -4.473496 1.366897 -0.655278 H -5.931199 0.634967 -1.440803 H -5.531542 0.248288 0.266150 NMA-30water-NPT-pos-1_06389 FINAL SINGLE POINT ENERGY -248.234575529878 Magnitude (Debye) : 3.97534 C -2.274129 -1.931423 -1.605744 H -1.450393 -1.764590 -2.286860 H -2.882313 -2.807208 -1.874407 H -1.803030 -2.114885 -0.608255 C -2.960066 -0.579074 -1.260518 O -2.339716 0.434965 -0.949548 N -4.318738 -0.575464 -1.217981 H -4.805816 -1.442777 -1.356058 C -5.132159 0.508973 -0.691994 H -4.472424 1.361800 -0.650540 H -5.927491 0.642057 -1.429539 H -5.538766 0.236246 0.277763 NMA-30water-NPT-pos-1_06390 FINAL SINGLE POINT ENERGY -248.234448839826 Magnitude (Debye) : 4.02527 C -2.276641 -1.923438 -1.607996 H -1.441028 -1.775259 -2.279886 H -2.875644 -2.811120 -1.861684 H -1.831203 -2.102689 -0.615991 C -2.966823 -0.585507 -1.256280 O -2.340603 0.433574 -0.954463 N -4.318266 -0.574919 -1.219862 H -4.776658 -1.452773 -1.355423 C -5.132108 0.510580 -0.688152 H -4.473363 1.359045 -0.643589 H -5.924920 0.652009 -1.415401 H -5.544894 0.224967 0.288336 NMA-30water-NPT-pos-1_06391 FINAL SINGLE POINT ENERGY -248.233560277042 Magnitude (Debye) : 4.09581 C -2.279272 -1.914772 -1.608980 H -1.433441 -1.785415 -2.273696 H -2.869004 -2.805512 -1.848460 H -1.858517 -2.094555 -0.626150 C -2.974872 -0.592363 -1.252272 O -2.340923 0.431981 -0.959571 N -4.317040 -0.574898 -1.221778 H -4.751198 -1.467846 -1.354947 C -5.131819 0.511492 -0.684550 H -4.475393 1.359529 -0.634084 H -5.925091 0.664754 -1.400167 H -5.548335 0.215548 0.294796 NMA-30water-NPT-pos-1_06392 FINAL SINGLE POINT ENERGY -248.232041140567 Magnitude (Debye) : 4.17979 C -2.282103 -1.905532 -1.608989 H -1.428213 -1.794364 -2.268047 H -2.863786 -2.791847 -1.836076 H -1.881842 -2.091268 -0.633481 C -2.983792 -0.599131 -1.248565 O -2.340780 0.430051 -0.964882 N -4.315299 -0.575478 -1.223729 H -4.730709 -1.486654 -1.354227 C -5.131292 0.511547 -0.680960 H -4.477888 1.363370 -0.621899 H -5.929091 0.680035 -1.385397 H -5.548147 0.208576 0.295558 NMA-30water-NPT-pos-1_06393 FINAL SINGLE POINT ENERGY -248.230200463075 Magnitude (Debye) : 4.26668 C -2.285110 -1.895746 -1.608242 H -1.425771 -1.801376 -2.262702 H -2.862119 -2.773064 -1.826163 H -1.898655 -2.093286 -0.633558 C -2.993075 -0.605323 -1.245207 O -2.340269 0.427663 -0.970395 N -4.313387 -0.576855 -1.225723 H -4.715334 -1.505806 -1.352611 C -5.130477 0.510726 -0.677334 H -4.480691 1.369749 -0.607160 H -5.936921 0.697319 -1.371917 H -5.544223 0.203977 0.290893 NMA-30water-NPT-pos-1_06394 FINAL SINGLE POINT ENERGY -248.228424125102 Magnitude (Debye) : 4.34445 C -2.288163 -1.885445 -1.606739 H -1.426227 -1.805737 -2.257553 H -2.866296 -2.752754 -1.820297 H -1.907905 -2.100407 -0.624890 C -3.002170 -0.610508 -1.242226 O -2.339475 0.424733 -0.976097 N -4.311693 -0.579238 -1.227769 H -4.704793 -1.521414 -1.349464 C -5.129305 0.509147 -0.673815 H -4.484042 1.377100 -0.590253 H -5.947342 0.715762 -1.359637 H -5.537304 0.200999 0.282878 NMA-30water-NPT-pos-1_06395 FINAL SINGLE POINT ENERGY -248.226954319446 Magnitude (Debye) : 4.40182 C -2.291082 -1.874778 -1.604226 H -1.429329 -1.806821 -2.252688 H -2.877911 -2.733855 -1.819581 H -1.910291 -2.111624 -0.609724 C -3.010520 -0.614343 -1.239631 O -2.338467 0.421222 -0.981966 N -4.310601 -0.582737 -1.229858 H -4.698940 -1.530623 -1.344376 C -5.127722 0.507024 -0.670685 H -4.488297 1.383569 -0.571783 H -5.958221 0.734256 -1.347814 H -5.528790 0.198358 0.274923 NMA-30water-NPT-pos-1_06396 FINAL SINGLE POINT ENERGY -248.226012446633 Magnitude (Debye) : 4.43039 C -2.293745 -1.864095 -1.600325 H -1.434527 -1.804154 -2.248402 H -2.897031 -2.717405 -1.824327 H -1.907744 -2.125337 -0.592803 C -3.017620 -0.616578 -1.237415 O -2.337307 0.417145 -0.987972 N -4.310444 -0.587309 -1.231963 H -4.698006 -1.532484 -1.337257 C -5.125704 0.504595 -0.668253 H -4.493610 1.387540 -0.552481 H -5.967230 0.751588 -1.335554 H -5.520299 0.194583 0.270738 NMA-30water-NPT-pos-1_06397 FINAL SINGLE POINT ENERGY -248.225866012817 Magnitude (Debye) : 4.42639 C -2.296165 -1.853930 -1.594725 H -1.441166 -1.797457 -2.245104 H -2.921935 -2.702241 -1.833986 H -1.902592 -2.139813 -0.579230 C -3.023077 -0.617069 -1.235564 O -2.336052 0.412575 -0.994079 N -4.311476 -0.592749 -1.234040 H -4.702608 -1.528193 -1.328321 C -5.123290 0.502037 -0.666708 H -4.499717 1.388030 -0.533094 H -5.972533 0.766641 -1.322280 H -5.513048 0.188524 0.272861 NMA-30water-NPT-pos-1_06398 FINAL SINGLE POINT ENERGY -248.226613028766 Magnitude (Debye) : 4.39156 C -2.298474 -1.844894 -1.587300 H -1.448721 -1.786662 -2.243171 H -2.949645 -2.685862 -1.847382 H -1.896912 -2.153599 -0.572867 C -3.026671 -0.615791 -1.234066 O -2.334749 0.407648 -1.000246 N -4.313852 -0.598716 -1.236038 H -4.713607 -1.520736 -1.317990 C -5.120604 0.499403 -0.666003 H -4.505875 1.384878 -0.514276 H -5.973266 0.778579 -1.308004 H -5.507348 0.179817 0.281428 NMA-30water-NPT-pos-1_06399 FINAL SINGLE POINT ENERGY -248.228082085972 Magnitude (Debye) : 4.33275 C -2.300856 -1.837530 -1.578153 H -1.457006 -1.771899 -2.242764 H -2.976868 -2.665761 -1.863078 H -1.892164 -2.165794 -0.575582 C -3.028387 -0.612846 -1.232914 O -2.333426 0.402562 -1.006427 N -4.317608 -0.604811 -1.237912 H -4.731742 -1.513859 -1.306740 C -5.117824 0.496610 -0.665846 H -4.510939 1.378689 -0.496523 H -5.969712 0.786982 -1.293404 H -5.502582 0.168971 0.294074 NMA-30water-NPT-pos-1_06400 FINAL SINGLE POINT ENERGY -248.229908852172 Magnitude (Debye) : 4.25964 C -2.303471 -1.832203 -1.567597 H -1.466234 -1.753470 -2.243720 H -3.000809 -2.640422 -1.879714 H -1.889002 -2.176195 -0.587016 C -3.028422 -0.608479 -1.232103 O -2.332073 0.397575 -1.012565 N -4.322680 -0.610695 -1.239630 H -4.757012 -1.510439 -1.294917 C -5.115110 0.493481 -0.665796 H -4.513572 1.370563 -0.480165 H -5.963216 0.791892 -1.279728 H -5.497675 0.157045 0.307071 NMA-30water-NPT-pos-1_06401 FINAL SINGLE POINT ENERGY -248.231458595265 Magnitude (Debye) : 4.18202 C -2.306431 -1.829041 -1.556125 H -1.476923 -1.731834 -2.245551 H -3.019680 -2.609777 -1.896255 H -1.887175 -2.185405 -0.604598 C -3.027150 -0.603063 -1.231623 O -2.330631 0.392995 -1.018595 N -4.328935 -0.616190 -1.241181 H -4.788047 -1.511045 -1.282655 C -5.112538 0.489821 -0.665389 H -4.512558 1.361662 -0.465436 H -5.955818 0.793775 -1.268533 H -5.491680 0.145177 0.316824 NMA-30water-NPT-pos-1_06402 FINAL SINGLE POINT ENERGY -248.232080081813 Magnitude (Debye) : 4.10680 C -2.309794 -1.827916 -1.544365 H -1.489660 -1.707606 -2.247561 H -3.032933 -2.575249 -1.912146 H -1.885542 -2.194839 -0.623861 C -3.025072 -0.597084 -1.231451 O -2.328997 0.389157 -1.024442 N -4.336213 -0.621301 -1.242566 H -4.822038 -1.513825 -1.269948 C -5.110094 0.485497 -0.664260 H -4.507144 1.352764 -0.452585 H -5.949623 0.793351 -1.261256 H -5.484170 0.134228 0.320965 NMA-30water-NPT-pos-1_06403 FINAL SINGLE POINT ENERGY -248.231665386576 Magnitude (Debye) : 4.03750 C -2.313575 -1.828488 -1.532978 H -1.504816 -1.681539 -2.249019 H -3.041296 -2.539536 -1.927393 H -1.882379 -2.206468 -0.639408 C -3.022749 -0.591087 -1.231545 O -2.327047 0.386401 -1.030036 N -4.344330 -0.626127 -1.243798 H -4.855391 -1.515795 -1.256802 C -5.107711 0.480499 -0.662210 H -4.497279 1.343991 -0.441971 H -5.946035 0.791328 -1.258708 H -5.475389 0.124590 0.318871 NMA-30water-NPT-pos-1_06404 FINAL SINGLE POINT ENERGY -248.230678266320 Magnitude (Debye) : 3.97613 C -2.317725 -1.830307 -1.522495 H -1.522315 -1.654510 -2.249313 H -3.046533 -2.506143 -1.942507 H -1.876177 -2.222092 -0.646798 C -3.020730 -0.585612 -1.231833 O -2.324668 0.385021 -1.035319 N -4.353061 -0.630758 -1.244895 H -4.884703 -1.514464 -1.243326 C -5.105330 0.474957 -0.659251 H -4.483644 1.334840 -0.434073 H -5.945193 0.788177 -1.260709 H -5.466234 0.116128 0.311756 NMA-30water-NPT-pos-1_06405 FINAL SINGLE POINT ENERGY -248.229563978442 Magnitude (Debye) : 3.92428 C -2.322097 -1.832964 -1.513154 H -1.541521 -1.627473 -2.248058 H -3.050855 -2.478632 -1.958235 H -1.866735 -2.242318 -0.644692 C -3.019483 -0.581117 -1.232213 O -2.321791 0.385229 -1.040257 N -4.362121 -0.635207 -1.245875 H -4.907551 -1.508886 -1.229724 C -5.102924 0.469118 -0.655601 H -4.467442 1.324484 -0.429387 H -5.945943 0.784060 -1.266086 H -5.458095 0.108235 0.302409 NMA-30water-NPT-pos-1_06406 FINAL SINGLE POINT ENERGY -248.228295603401 Magnitude (Debye) : 3.88516 C -2.326479 -1.836226 -1.504875 H -1.561285 -1.601421 -2.245135 H -3.055987 -2.459712 -1.975047 H -1.855668 -2.266044 -0.635528 C -3.019351 -0.577918 -1.232552 O -2.318425 0.387115 -1.044846 N -4.371176 -0.639383 -1.246763 H -4.922924 -1.500048 -1.216236 C -5.100515 0.463280 -0.651613 H -4.450088 1.312187 -0.428269 H -5.946395 0.778960 -1.273047 H -5.452570 0.100039 0.294487 NMA-30water-NPT-pos-1_06407 FINAL SINGLE POINT ENERGY -248.226774438786 Magnitude (Debye) : 3.86380 C -2.330704 -1.840061 -1.497429 H -1.580128 -1.577350 -2.240675 H -3.062320 -2.450517 -1.992596 H -1.845788 -2.290924 -0.624037 C -3.020529 -0.576152 -1.232699 O -2.314674 0.390625 -1.049115 N -4.379854 -0.643104 -1.247585 H -4.931287 -1.490714 -1.203063 C -5.098172 0.457709 -0.647652 H -4.432889 1.297640 -0.430778 H -5.944706 0.772894 -1.279717 H -5.451002 0.090816 0.291298 NMA-30water-NPT-pos-1_06408 FINAL SINGLE POINT ENERGY -248.225245860521 Magnitude (Debye) : 3.86607 C -2.334736 -1.844571 -1.490631 H -1.596528 -1.556237 -2.234956 H -3.068703 -2.450476 -2.009524 H -1.839948 -2.314361 -0.615013 C -3.023062 -0.575779 -1.232504 O -2.310731 0.395567 -1.053118 N -4.387774 -0.646143 -1.248372 H -4.934215 -1.484738 -1.190306 C -5.096014 0.452558 -0.643955 H -4.416802 1.281147 -0.436599 H -5.939712 0.766080 -1.284597 H -5.453959 0.080477 0.294416 NMA-30water-NPT-pos-1_06409 FINAL SINGLE POINT ENERGY -248.224110869671 Magnitude (Debye) : 3.89632 C -2.338661 -1.849878 -1.484441 H -1.609200 -1.539021 -2.228243 H -3.073044 -2.457839 -2.023824 H -1.840153 -2.334296 -0.611775 C -3.026851 -0.576611 -1.231821 O -2.306847 0.401635 -1.056922 N -4.394595 -0.648316 -1.249152 H -4.933516 -1.485711 -1.177960 C -5.094188 0.447834 -0.640546 H -4.402305 1.263622 -0.445041 H -5.931247 0.759021 -1.286849 H -5.460930 0.069830 0.302976 NMA-30water-NPT-pos-1_06410 FINAL SINGLE POINT ENERGY -248.223503439226 Magnitude (Debye) : 3.95448 C -2.342620 -1.856022 -1.478963 H -1.617304 -1.526588 -2.220657 H -3.073258 -2.470434 -2.033504 H -1.847163 -2.349617 -0.615543 C -3.031681 -0.578366 -1.230531 O -2.303298 0.408448 -1.060594 N -4.400080 -0.649589 -1.249932 H -4.930119 -1.495283 -1.166026 C -5.092834 0.443418 -0.637259 H -4.389420 1.246416 -0.455125 H -5.920192 0.752492 -1.286411 H -5.470486 0.060367 0.314169 NMA-30water-NPT-pos-1_06411 FINAL SINGLE POINT ENERGY -248.223173987865 Magnitude (Debye) : 4.03453 C -2.346751 -1.862906 -1.474403 H -1.620516 -1.519727 -2.212132 H -3.068040 -2.486306 -2.037195 H -1.860400 -2.360337 -0.625304 C -3.037247 -0.580715 -1.228546 O -2.300348 0.415593 -1.064193 N -4.404139 -0.650144 -1.250696 H -4.923488 -1.512202 -1.154653 C -5.092037 0.439135 -0.633835 H -4.377891 1.231005 -0.465736 H -5.908283 0.747467 -1.283939 H -5.480791 0.053720 0.324564 NMA-30water-NPT-pos-1_06412 FINAL SINGLE POINT ENERGY -248.222796901613 Magnitude (Debye) : 4.12561 C -2.351164 -1.870281 -1.471033 H -1.618977 -1.519057 -2.202474 H -3.057269 -2.504099 -2.034534 H -1.878042 -2.367611 -0.637943 C -3.043194 -0.583328 -1.225825 O -2.298234 0.422657 -1.067764 N -4.406800 -0.650331 -1.251399 H -4.912113 -1.532878 -1.144184 C -5.091805 0.434836 -0.630033 H -4.367484 1.218605 -0.475793 H -5.897686 0.744958 -1.280561 H -5.490148 0.051131 0.331370 NMA-30water-NPT-pos-1_06413 FINAL SINGLE POINT ENERGY -248.222411047283 Magnitude (Debye) : 4.21501 C -2.355923 -1.877771 -1.469128 H -1.613137 -1.524933 -2.191495 H -3.042118 -2.523255 -2.026303 H -1.897356 -2.373488 -0.648754 C -3.049144 -0.585900 -1.222382 O -2.297159 0.429264 -1.071342 N -4.408149 -0.650540 -1.251975 H -4.894580 -1.553015 -1.135038 C -5.092077 0.430467 -0.625721 H -4.358283 1.209853 -0.484381 H -5.890344 0.745776 -1.277429 H -5.497389 0.053135 0.333206 NMA-30water-NPT-pos-1_06414 FINAL SINGLE POINT ENERGY -248.222473181875 Magnitude (Debye) : 4.29075 C -2.361013 -1.884954 -1.468871 H -1.603591 -1.537375 -2.179127 H -3.024859 -2.544016 -2.014314 H -1.915497 -2.380177 -0.652740 C -3.054711 -0.588167 -1.218284 O -2.297284 0.435084 -1.074948 N -4.408279 -0.651088 -1.252358 H -4.870422 -1.569148 -1.127548 C -5.092750 0.426096 -0.620937 H -4.350816 1.204686 -0.490822 H -5.887302 0.750268 -1.275204 H -5.502078 0.059435 0.330413 NMA-30water-NPT-pos-1_06415 FINAL SINGLE POINT ENERGY -248.223296378647 Magnitude (Debye) : 4.34331 C -2.366297 -1.891485 -1.470213 H -1.590939 -1.556046 -2.165493 H -3.008378 -2.567192 -2.000993 H -1.930675 -2.388850 -0.646638 C -3.059529 -0.589924 -1.213653 O -2.298732 0.439855 -1.078594 N -4.407268 -0.652143 -1.252483 H -4.840463 -1.579584 -1.121826 C -5.093727 0.421913 -0.615917 H -4.345947 1.202479 -0.494684 H -5.888338 0.758148 -1.273738 H -5.504585 0.068956 0.325004 NMA-30water-NPT-pos-1_06416 FINAL SINGLE POINT ENERGY -248.224526514818 Magnitude (Debye) : 4.36696 C -2.371525 -1.897236 -1.472809 H -1.575723 -1.580302 -2.150902 H -2.995354 -2.593560 -1.988650 H -1.942986 -2.398748 -0.630546 C -3.063267 -0.591028 -1.208660 O -2.301592 0.443385 -1.082281 N -4.405189 -0.653698 -1.252300 H -4.806750 -1.584755 -1.117699 C -5.094943 0.418183 -0.611062 H -4.344588 1.202342 -0.495739 H -5.892125 0.768515 -1.272154 H -5.505966 0.080057 0.320229 NMA-30water-NPT-pos-1_06417 FINAL SINGLE POINT ENERGY -248.225591642049 Magnitude (Debye) : 4.36082 C -2.376418 -1.902330 -1.476108 H -1.558457 -1.609278 -2.135769 H -2.987358 -2.622994 -1.978667 H -1.954157 -2.407445 -0.607723 C -3.065652 -0.591415 -1.203514 O -2.305907 0.445564 -1.085997 N -4.402114 -0.655582 -1.251775 H -4.772220 -1.587038 -1.114705 C -5.096374 0.415169 -0.606819 H -4.347356 1.203452 -0.493917 H -5.896811 0.780068 -1.269253 H -5.507576 0.090940 0.319597 NMA-30water-NPT-pos-1_06418 FINAL SINGLE POINT ENERGY -248.226391815408 Magnitude (Debye) : 4.32874 C -2.380776 -1.907080 -1.479544 H -1.539729 -1.641998 -2.120498 H -2.984396 -2.653873 -1.971090 H -1.966484 -2.412059 -0.582839 C -3.066477 -0.591101 -1.198453 O -2.311657 0.446361 -1.089711 N -4.398119 -0.657520 -1.250875 H -4.740090 -1.589920 -1.112202 C -5.098041 0.413046 -0.603529 H -4.354314 1.205293 -0.489259 H -5.900689 0.791402 -1.264024 H -5.510410 0.100198 0.325446 NMA-30water-NPT-pos-1_06419 FINAL SINGLE POINT ENERGY -248.227259220326 Magnitude (Debye) : 4.27740 C -2.384508 -1.911862 -1.482669 H -1.520312 -1.677462 -2.105372 H -2.985214 -2.683273 -1.964911 H -1.981868 -2.410367 -0.560159 C -3.065614 -0.590190 -1.193725 O -2.318750 0.445830 -1.093374 N -4.393308 -0.659245 -1.249563 H -4.713060 -1.596394 -1.109583 C -5.100001 0.411847 -0.601283 H -4.364877 1.207759 -0.481878 H -5.902697 0.801283 -1.256006 H -5.514525 0.107222 0.337724 NMA-30water-NPT-pos-1_06420 FINAL SINGLE POINT ENERGY -248.228316425759 Magnitude (Debye) : 4.21363 C -2.387597 -1.917000 -1.485187 H -1.501198 -1.714698 -2.090513 H -2.988095 -2.707875 -1.958771 H -2.001361 -2.401346 -0.542510 C -3.063030 -0.588872 -1.189575 O -2.327019 0.444104 -1.096922 N -4.387836 -0.660633 -1.247779 H -4.692675 -1.607218 -1.106535 C -5.102333 0.411456 -0.599902 H -4.377908 1.211097 -0.471940 H -5.902671 0.808843 -1.245483 H -5.518962 0.112196 0.353904 NMA-30water-NPT-pos-1_06421 FINAL SINGLE POINT ENERGY -248.229402402186 Magnitude (Debye) : 4.14291 C -2.390047 -1.922675 -1.486943 H -1.483524 -1.752766 -2.075923 H -2.991621 -2.724970 -1.951612 H -2.025073 -2.385263 -0.530883 C -3.058807 -0.587421 -1.186235 O -2.336227 0.441392 -1.100279 N -4.381906 -0.661748 -1.245442 H -4.679204 -1.620319 -1.103147 C -5.105078 0.411663 -0.599020 H -4.391985 1.215715 -0.459677 H -5.901389 0.813688 -1.233489 H -5.522265 0.115717 0.370115 NMA-30water-NPT-pos-1_06422 FINAL SINGLE POINT ENERGY -248.230267433656 Magnitude (Debye) : 4.06970 C -2.391869 -1.928899 -1.487899 H -1.468368 -1.790739 -2.061596 H -2.995129 -2.733139 -1.943052 H -2.052250 -2.363566 -0.524342 C -3.053146 -0.586182 -1.183918 O -2.346084 0.437975 -1.103373 N -4.375744 -0.662771 -1.242470 H -4.672059 -1.631883 -1.099775 C -5.108192 0.412231 -0.598218 H -4.405767 1.221899 -0.445434 H -5.900360 0.815882 -1.221636 H -5.523137 0.118346 0.382638 NMA-30water-NPT-pos-1_06423 FINAL SINGLE POINT ENERGY -248.230837668934 Magnitude (Debye) : 3.99823 C -2.393072 -1.935508 -1.488112 H -1.456523 -1.827715 -2.047604 H -2.998875 -2.732533 -1.933477 H -2.081462 -2.338634 -0.520164 C -3.046364 -0.585555 -1.182811 O -2.356261 0.434193 -1.106131 N -4.369567 -0.663885 -1.238797 H -4.670345 -1.638171 -1.096795 C -5.111528 0.412960 -0.597140 H -4.418330 1.229553 -0.429730 H -5.901378 0.815806 -1.211755 H -5.520919 0.120320 0.389016 NMA-30water-NPT-pos-1_06424 FINAL SINGLE POINT ENERGY -248.231104268883 Magnitude (Debye) : 3.93293 C -2.393667 -1.942207 -1.487698 H -1.448300 -1.862848 -2.034149 H -3.004001 -2.724814 -1.923959 H -2.110927 -2.313357 -0.514401 C -3.038873 -0.585969 -1.183078 O -2.366412 0.430431 -1.108496 N -4.363559 -0.665174 -1.234391 H -4.673277 -1.636952 -1.094426 C -5.114871 0.413735 -0.595580 H -4.429340 1.238102 -0.413301 H -5.905864 0.813872 -1.205371 H -5.515784 0.121438 0.388576 NMA-30water-NPT-pos-1_06425 FINAL SINGLE POINT ENERGY -248.231198007990 Magnitude (Debye) : 3.87854 C -2.393664 -1.948652 -1.486756 H -1.443429 -1.895423 -2.021555 H -3.012269 -2.712752 -1.915985 H -2.139014 -2.290495 -0.503148 C -3.031141 -0.587846 -1.184848 O -2.376200 0.427094 -1.110423 N -4.357868 -0.666593 -1.229257 H -4.680406 -1.628174 -1.092662 C -5.118012 0.414545 -0.593528 H -4.439014 1.246612 -0.397081 H -5.914231 0.810216 -1.203213 H -5.508742 0.121059 0.382531 NMA-30water-NPT-pos-1_06426 FINAL SINGLE POINT ENERGY -248.231295948677 Magnitude (Debye) : 3.84039 C -2.393075 -1.954563 -1.485261 H -1.441109 -1.924922 -2.010197 H -3.025472 -2.699388 -1.910967 H -2.164751 -2.271992 -0.484361 C -3.023645 -0.591547 -1.188208 O -2.385321 0.424562 -1.111885 N -4.352598 -0.667961 -1.223435 H -4.691711 -1.613976 -1.091293 C -5.120794 0.415475 -0.591176 H -4.447883 1.254081 -0.382100 H -5.925606 0.804564 -1.204982 H -5.501469 0.118198 0.373677 NMA-30water-NPT-pos-1_06427 FINAL SINGLE POINT ENERGY -248.231439825529 Magnitude (Debye) : 3.82437 C -2.391946 -1.959822 -1.483019 H -1.440205 -1.951069 -2.000415 H -3.044555 -2.686942 -1.909637 H -2.188004 -2.258668 -0.459115 C -3.016803 -0.597305 -1.193190 O -2.393535 0.423139 -1.112873 N -4.347806 -0.669019 -1.216992 H -4.707516 -1.598034 -1.090005 C -5.123133 0.416645 -0.588850 H -4.456505 1.259750 -0.369322 H -5.938101 0.796348 -1.209534 H -5.495923 0.111762 0.365605 NMA-30water-NPT-pos-1_06428 FINAL SINGLE POINT ENERGY -248.231663163072 Magnitude (Debye) : 3.83535 C -2.390414 -1.964514 -1.479735 H -1.439564 -1.973825 -1.992407 H -3.068842 -2.676006 -1.911610 H -2.209179 -2.250461 -0.431223 C -3.010923 -0.605160 -1.199757 O -2.400678 0.422999 -1.113389 N -4.343508 -0.669521 -1.210002 H -4.728126 -1.584180 -1.088567 C -5.125007 0.418141 -0.586875 H -4.465226 1.263333 -0.359474 H -5.949457 0.784998 -1.215347 H -5.493754 0.100966 0.361375 NMA-30water-NPT-pos-1_06429 FINAL SINGLE POINT ENERGY -248.231870908480 Magnitude (Debye) : 3.87565 C -2.388708 -1.968873 -1.475152 H -1.438368 -1.993339 -1.986143 H -3.095946 -2.665636 -1.915465 H -2.228751 -2.246937 -0.405549 C -3.006172 -0.614912 -1.207796 O -2.406675 0.424150 -1.113452 N -4.339719 -0.669358 -1.202528 H -4.753198 -1.574626 -1.087044 C -5.126449 0.419941 -0.585422 H -4.474056 1.265107 -0.352921 H -5.957735 0.770225 -1.221020 H -5.495702 0.085809 0.362109 NMA-30water-NPT-pos-1_06430 FINAL SINGLE POINT ENERGY -248.231705291007 Magnitude (Debye) : 3.94277 C -2.387097 -1.973184 -1.469152 H -1.436391 -2.009859 -1.981307 H -3.122478 -2.654231 -1.919306 H -2.246948 -2.247667 -0.386303 C -3.002583 -0.626113 -1.217119 O -2.411533 0.426431 -1.113101 N -4.336492 -0.668634 -1.194616 H -4.781233 -1.568921 -1.085889 C -5.127530 0.421885 -0.584441 H -4.482670 1.265859 -0.349616 H -5.961809 0.752185 -1.225654 H -5.501348 0.067347 0.366442 NMA-30water-NPT-pos-1_06431 FINAL SINGLE POINT ENERGY -248.230891105408 Magnitude (Debye) : 4.03030 C -2.385808 -1.977709 -1.461788 H -1.434045 -2.023651 -1.977319 H -3.145080 -2.640544 -1.921426 H -2.263679 -2.252398 -0.376011 C -3.000097 -0.638105 -1.227470 O -2.415331 0.429536 -1.112395 N -4.333920 -0.667618 -1.186305 H -4.809679 -1.564527 -1.085806 C -5.128326 0.423697 -0.583700 H -4.490530 1.266699 -0.349168 H -5.961592 0.731510 -1.229051 H -5.509389 0.047508 0.371276 NMA-30water-NPT-pos-1_06432 FINAL SINGLE POINT ENERGY -248.229543821850 Magnitude (Debye) : 4.12912 C -2.384977 -1.982624 -1.453263 H -1.432173 -2.034941 -1.973446 H -3.161265 -2.624295 -1.920789 H -2.278591 -2.261103 -0.375101 C -2.998606 -0.650094 -1.238544 O -2.418195 0.433072 -1.111413 N -4.332086 -0.666630 -1.177641 H -4.835653 -1.558449 -1.087493 C -5.128875 0.425063 -0.582900 H -4.497096 1.268747 -0.350982 H -5.958009 0.709242 -1.231737 H -5.518208 0.028565 0.373242 NMA-30water-NPT-pos-1_06433 FINAL SINGLE POINT ENERGY -248.227979504360 Magnitude (Debye) : 4.22975 C -2.384640 -1.988008 -1.443910 H -1.431695 -2.043908 -1.968974 H -3.169902 -2.606368 -1.917260 H -2.291169 -2.274000 -0.381833 C -2.997992 -0.661238 -1.250002 O -2.420276 0.436615 -1.110255 N -4.331024 -0.665930 -1.168691 H -4.856798 -1.548729 -1.091444 C -5.129150 0.425712 -0.581776 H -4.502089 1.272766 -0.354441 H -5.952718 0.686671 -1.234800 H -5.526413 0.012581 0.369959 NMA-30water-NPT-pos-1_06434 FINAL SINGLE POINT ENERGY -248.226255179102 Magnitude (Debye) : 4.32318 C -2.384751 -1.993826 -1.434148 H -1.433240 -2.050705 -1.963391 H -3.171396 -2.588719 -1.911657 H -2.300857 -2.291533 -0.392538 C -2.998160 -0.670749 -1.261491 O -2.421737 0.439759 -1.109029 N -4.330683 -0.665659 -1.159549 H -4.871901 -1.535223 -1.097880 C -5.129078 0.425492 -0.580173 H -4.505683 1.278880 -0.359064 H -5.947578 0.665120 -1.239504 H -5.533187 0.000998 0.360708 NMA-30water-NPT-pos-1_06435 FINAL SINGLE POINT ENERGY -248.224419536611 Magnitude (Debye) : 4.40147 C -2.385214 -1.999942 -1.424416 H -1.436881 -2.055493 -1.956502 H -3.167573 -2.574079 -1.905626 H -2.307181 -2.314241 -0.402379 C -2.999043 -0.677966 -1.272660 O -2.422735 0.442160 -1.107849 N -4.330926 -0.665827 -1.150329 H -4.881162 -1.519718 -1.106791 C -5.128587 0.424406 -0.578105 H -4.508518 1.286513 -0.364565 H -5.943971 0.645706 -1.246783 H -5.538462 -0.005590 0.346613 NMA-30water-NPT-pos-1_06436 FINAL SINGLE POINT ENERGY -248.222706411000 Magnitude (Debye) : 4.45835 C -2.385919 -2.006154 -1.415066 H -1.442033 -2.058458 -1.948473 H -3.161175 -2.565421 -1.901277 H -2.309896 -2.342424 -0.406883 C -3.000596 -0.682425 -1.283174 O -2.423412 0.443553 -1.106823 N -4.331535 -0.666331 -1.141153 H -4.886069 -1.505507 -1.118050 C -5.127645 0.422610 -0.575775 H -4.511506 1.294587 -0.370809 H -5.942260 0.629188 -1.256781 H -5.542942 -0.007482 0.330467 NMA-30water-NPT-pos-1_06437 FINAL SINGLE POINT ENERGY -248.221639980354 Magnitude (Debye) : 4.49022 C -2.386792 -2.012278 -1.406249 H -1.447544 -2.059817 -1.939756 H -3.154885 -2.565177 -1.900515 H -2.309114 -2.375587 -0.403859 C -3.002780 -0.683892 -1.292719 O -2.423869 0.443770 -1.106044 N -4.332256 -0.667019 -1.132135 H -4.888782 -1.496345 -1.131534 C -5.126282 0.420359 -0.573555 H -4.515518 1.301898 -0.377723 H -5.941698 0.615943 -1.268726 H -5.547924 -0.005706 0.316151 NMA-30water-NPT-pos-1_06438 FINAL SINGLE POINT ENERGY -248.221650460340 Magnitude (Debye) : 4.49636 C -2.387851 -2.018242 -1.397894 H -1.451999 -2.059808 -1.930930 H -3.150146 -2.574396 -1.904237 H -2.305363 -2.412027 -0.394440 C -3.005549 -0.682374 -1.301015 O -2.424162 0.442731 -1.105583 N -4.332865 -0.667790 -1.123363 H -4.891037 -1.494846 -1.147179 C -5.124584 0.417927 -0.571873 H -4.521072 1.307481 -0.385179 H -5.940831 0.606045 -1.281194 H -5.554843 -0.001546 0.307531 NMA-30water-NPT-pos-1_06439 FINAL SINGLE POINT ENERGY -248.222538435747 Magnitude (Debye) : 4.47836 C -2.389216 -2.024113 -1.389822 H -1.454178 -2.058658 -1.922457 H -3.146496 -2.592284 -1.911841 H -2.299504 -2.448983 -0.382330 C -3.008843 -0.678104 -1.307828 O -2.424291 0.440446 -1.105487 N -4.333243 -0.668692 -1.114902 H -4.893130 -1.501079 -1.164885 C -5.122694 0.415507 -0.571069 H -4.528145 1.310885 -0.392937 H -5.938145 0.599376 -1.292596 H -5.564571 0.004141 0.306985 NMA-30water-NPT-pos-1_06440 FINAL SINGLE POINT ENERGY -248.223663960332 Magnitude (Debye) : 4.43935 C -2.391056 -2.030052 -1.381903 H -1.453515 -2.056555 -1.914464 H -3.141941 -2.616462 -1.921438 H -2.292558 -2.483292 -0.371928 C -3.012589 -0.671503 -1.312973 O -2.424211 0.437002 -1.105776 N -4.333401 -0.669930 -1.106807 H -4.893789 -1.512452 -1.184316 C -5.120823 0.413159 -0.571261 H -4.536136 1.312264 -0.400630 H -5.932627 0.595723 -1.301653 H -5.576820 0.011429 0.314312 NMA-30water-NPT-pos-1_06441 FINAL SINGLE POINT ENERGY -248.224577812667 Magnitude (Debye) : 4.38382 C -2.393492 -2.036222 -1.374141 H -1.450341 -2.053637 -1.906627 H -3.134040 -2.643763 -1.930599 H -2.285518 -2.512132 -0.366685 C -3.016711 -0.663144 -1.316325 O -2.423843 0.432556 -1.106450 N -4.333436 -0.671776 -1.099131 H -4.891044 -1.525022 -1.204809 C -5.119225 0.410817 -0.572329 H -4.543993 1.312277 -0.407811 H -5.924097 0.594840 -1.307719 H -5.590115 0.021230 0.326849 NMA-30water-NPT-pos-1_06442 FINAL SINGLE POINT ENERGY -248.225427796831 Magnitude (Debye) : 4.31746 C -2.396545 -2.042707 -1.366682 H -1.445760 -2.049991 -1.898260 H -3.120945 -2.671101 -1.937166 H -2.279208 -2.533538 -0.368232 C -3.021137 -0.653698 -1.317823 O -2.423088 0.427322 -1.107492 N -4.333465 -0.674457 -1.091921 H -4.883350 -1.535180 -1.225485 C -5.118146 0.408368 -0.573996 H -4.550465 1.311798 -0.414042 H -5.913295 0.596496 -1.310933 H -5.602375 0.034678 0.340690 NMA-30water-NPT-pos-1_06443 FINAL SINGLE POINT ENERGY -248.226418163084 Magnitude (Debye) : 4.24671 C -2.400133 -2.049468 -1.359778 H -1.441230 -2.045671 -1.888559 H -3.102001 -2.696101 -1.939802 H -2.274192 -2.546664 -0.376096 C -3.025812 -0.643900 -1.317467 O -2.421844 0.421562 -1.108869 N -4.333588 -0.678082 -1.085212 H -4.870310 -1.540833 -1.245505 C -5.117763 0.405732 -0.575937 H -4.554421 1.311515 -0.419005 H -5.901744 0.600498 -1.312180 H -5.611677 0.052498 0.352138 NMA-30water-NPT-pos-1_06444 FINAL SINGLE POINT ENERGY -248.227372745455 Magnitude (Debye) : 4.17811 C -2.404108 -2.056326 -1.353741 H -1.438050 -2.040704 -1.876889 H -3.077921 -2.717460 -1.938266 H -2.270722 -2.551882 -0.387732 C -3.030703 -0.634503 -1.315317 O -2.420014 0.415573 -1.110540 N -4.333869 -0.682599 -1.079015 H -4.852920 -1.541930 -1.264307 C -5.118153 0.402928 -0.577873 H -4.555121 1.311572 -0.422598 H -5.891393 0.606693 -1.312848 H -5.616826 0.074661 0.358724 NMA-30water-NPT-pos-1_06445 FINAL SINGLE POINT ENERGY -248.227798188425 Magnitude (Debye) : 4.11795 C -2.408290 -2.062959 -1.348890 H -1.436954 -2.035095 -1.862989 H -3.050685 -2.735105 -1.933452 H -2.268722 -2.550666 -0.398885 C -3.035792 -0.626238 -1.311486 O -2.417510 0.409662 -1.112460 N -4.334336 -0.687809 -1.073301 H -4.833432 -1.540433 -1.281788 C -5.119291 0.400084 -0.579637 H -4.552352 1.311450 -0.424981 H -5.884061 0.614901 -1.314370 H -5.617623 0.100327 0.359688 NMA-30water-NPT-pos-1_06446 FINAL SINGLE POINT ENERGY -248.227490534699 Magnitude (Debye) : 4.07213 C -2.412501 -2.068943 -1.345476 H -1.437893 -2.028812 -1.847054 H -3.023209 -2.750137 -1.927210 H -2.267891 -2.545127 -0.404537 C -3.041058 -0.619764 -1.306123 O -2.414258 0.404120 -1.114580 N -4.334997 -0.693401 -1.068004 H -4.814838 -1.539665 -1.298302 C -5.121080 0.397420 -0.581230 H -4.546361 1.310135 -0.426563 H -5.880832 0.624808 -1.317688 H -5.614922 0.127973 0.356083 NMA-30water-NPT-pos-1_06447 FINAL SINGLE POINT ENERGY -248.226984698274 Magnitude (Debye) : 4.04538 C -2.416573 -2.073844 -1.343567 H -1.440026 -2.021795 -1.829690 H -2.998735 -2.764437 -1.921848 H -2.267948 -2.537151 -0.400635 C -3.046439 -0.615619 -1.299393 O -2.410204 0.399175 -1.116849 N -4.335871 -0.699055 -1.063035 H -4.799936 -1.542888 -1.314396 C -5.123377 0.395205 -0.582829 H -4.537662 1.306494 -0.427921 H -5.881659 0.635871 -1.322864 H -5.610448 0.155641 0.350523 NMA-30water-NPT-pos-1_06448 FINAL SINGLE POINT ENERGY -248.226977996244 Magnitude (Debye) : 4.04004 C -2.420375 -2.077350 -1.342973 H -1.441952 -2.013975 -1.811748 H -2.979949 -2.779854 -1.919318 H -2.268959 -2.527485 -0.386014 C -3.051806 -0.614168 -1.291462 O -2.405332 0.394958 -1.119224 N -4.337040 -0.704571 -1.058318 H -4.790298 -1.551518 -1.330280 C -5.126026 0.393693 -0.584740 H -4.526821 1.299677 -0.429693 H -5.885425 0.647299 -1.329082 H -5.606370 0.181313 0.346439 NMA-30water-NPT-pos-1_06449 FINAL SINGLE POINT ENERGY -248.227585070012 Magnitude (Debye) : 4.05522 C -2.423833 -2.079368 -1.343273 H -1.442152 -2.005332 -1.794098 H -2.968135 -2.797169 -1.920328 H -2.271470 -2.515527 -0.363116 C -3.056945 -0.615570 -1.282487 O -2.399678 0.391477 -1.121667 N -4.338670 -0.709940 -1.053828 H -4.785821 -1.564192 -1.345390 C -5.128889 0.393064 -0.587270 H -4.514291 1.289386 -0.432449 H -5.890406 0.658174 -1.335024 H -5.604575 0.203349 0.346788 NMA-30water-NPT-pos-1_06450 FINAL SINGLE POINT ENERGY -248.228358550186 Magnitude (Debye) : 4.08721 C -2.426943 -2.080025 -1.343974 H -1.439555 -1.995953 -1.777398 H -2.962843 -2.815462 -1.923963 H -2.276296 -2.500012 -0.336855 C -3.061563 -0.619768 -1.272613 O -2.393346 0.388611 -1.124154 N -4.340980 -0.715298 -1.049588 H -4.785199 -1.577517 -1.358462 C -5.131885 0.393378 -0.590574 H -4.500355 1.275977 -0.436591 H -5.894882 0.667625 -1.339395 H -5.605915 0.220814 0.352624 NMA-30water-NPT-pos-1_06451 FINAL SINGLE POINT ENERGY -248.229025501853 Magnitude (Debye) : 4.13058 C -2.429737 -2.079572 -1.344663 H -1.434001 -1.986086 -1.761937 H -2.962321 -2.832403 -1.928113 H -2.284155 -2.479944 -0.312600 C -3.065330 -0.626512 -1.261979 O -2.386514 0.386132 -1.126670 N -4.344172 -0.720808 -1.045643 H -4.786874 -1.587819 -1.368067 C -5.134999 0.394576 -0.594574 H -4.485152 1.260375 -0.442298 H -5.897640 0.675019 -1.341375 H -5.609894 0.233529 0.362480 NMA-30water-NPT-pos-1_06452 FINAL SINGLE POINT ENERGY -248.229686758299 Magnitude (Debye) : 4.17935 C -2.432235 -2.078267 -1.345078 H -1.426382 -1.976142 -1.747626 H -2.964374 -2.845209 -1.930401 H -2.295399 -2.455154 -0.294588 C -3.067925 -0.635401 -1.250725 O -2.379418 0.383736 -1.129206 N -4.348375 -0.726561 -1.042028 H -4.789799 -1.592656 -1.373184 C -5.138253 0.396501 -0.598997 H -4.468793 1.243866 -0.449526 H -5.898274 0.680086 -1.340891 H -5.615038 0.241864 0.373063 NMA-30water-NPT-pos-1_06453 FINAL SINGLE POINT ENERGY -248.230524207911 Magnitude (Debye) : 4.22787 C -2.434420 -2.076294 -1.345097 H -1.418341 -1.966646 -1.734151 H -2.967112 -2.851629 -1.929002 H -2.309912 -2.426431 -0.285093 C -3.069107 -0.645941 -1.239002 O -2.372334 0.381094 -1.131757 N -4.353613 -0.732518 -1.038749 H -4.793804 -1.591578 -1.373565 C -5.141640 0.398953 -0.603481 H -4.451519 1.227803 -0.458075 H -5.897247 0.682973 -1.338690 H -5.619633 0.246468 0.380692 NMA-30water-NPT-pos-1_06454 FINAL SINGLE POINT ENERGY -248.231430635804 Magnitude (Debye) : 4.27154 C -2.436243 -2.073732 -1.344708 H -1.411706 -1.958148 -1.721181 H -2.969407 -2.850574 -1.923116 H -2.327130 -2.395425 -0.284137 C -3.068760 -0.657594 -1.226975 O -2.365544 0.377883 -1.134311 N -4.359784 -0.738506 -1.035776 H -4.799642 -1.586236 -1.369842 C -5.145081 0.401724 -0.607684 H -4.433859 1.213321 -0.467671 H -5.895737 0.684193 -1.336192 H -5.622357 0.248057 0.382576 NMA-30water-NPT-pos-1_06455 FINAL SINGLE POINT ENERGY -248.231982844925 Magnitude (Debye) : 4.30721 C -2.437640 -2.070552 -1.343978 H -1.407892 -1.951123 -1.708549 H -2.971070 -2.842381 -1.913101 H -2.346113 -2.364454 -0.289501 C -3.066921 -0.669821 -1.214825 O -2.359306 0.373821 -1.136851 N -4.366666 -0.744249 -1.033049 H -4.808753 -1.579882 -1.363373 C -5.148411 0.404638 -0.611365 H -4.416713 1.201159 -0.478040 H -5.895217 0.684477 -1.335121 H -5.622625 0.247286 0.377535 NMA-30water-NPT-pos-1_06456 FINAL SINGLE POINT ENERGY -248.231834991034 Magnitude (Debye) : 4.33282 C -2.438542 -2.066634 -1.343016 H -1.407462 -1.945901 -1.696347 H -2.972847 -2.828791 -1.900394 H -2.365676 -2.336212 -0.297099 C -3.063773 -0.682101 -1.202739 O -2.353830 0.368681 -1.139349 N -4.373942 -0.749445 -1.030501 H -4.822650 -1.576160 -1.355759 C -5.151404 0.407577 -0.614447 H -4.401286 1.191647 -0.488933 H -5.896858 0.684515 -1.336936 H -5.620698 0.244679 0.366240 NMA-30water-NPT-pos-1_06457 FINAL SINGLE POINT ENERGY -248.231005628130 Magnitude (Debye) : 4.34628 C -2.438883 -2.061825 -1.341912 H -1.409943 -1.942633 -1.684927 H -2.976202 -2.812615 -1.887202 H -2.384577 -2.313346 -0.302003 C -3.059612 -0.693954 -1.190905 O -2.349260 0.362298 -1.141761 N -4.381271 -0.753893 -1.028107 H -4.842013 -1.577353 -1.348119 C -5.153819 0.410481 -0.617048 H -4.388880 1.184838 -0.500117 H -5.900944 0.684718 -1.342275 H -5.617623 0.240589 0.351095 NMA-30water-NPT-pos-1_06458 FINAL SINGLE POINT ENERGY -248.229878057080 Magnitude (Debye) : 4.34467 C -2.438621 -2.056033 -1.340652 H -1.413907 -1.941304 -1.674837 H -2.982820 -2.796994 -1.875914 H -2.401724 -2.297944 -0.300223 C -3.054817 -0.704948 -1.179494 O -2.345670 0.354580 -1.144037 N -4.388367 -0.757578 -1.025908 H -4.865962 -1.583084 -1.340558 C -5.155458 0.413345 -0.619468 H -4.380618 1.180706 -0.511342 H -5.906664 0.685090 -1.350696 H -5.615006 0.235223 0.335697 NMA-30water-NPT-pos-1_06459 FINAL SINGLE POINT ENERGY -248.228892240510 Magnitude (Debye) : 4.32478 C -2.437777 -2.049341 -1.339061 H -1.417355 -1.941794 -1.666695 H -2.993821 -2.784287 -1.868265 H -2.416286 -2.291106 -0.290545 C -3.049805 -0.714715 -1.168656 O -2.343071 0.345508 -1.146123 N -4.395027 -0.760656 -1.024008 H -4.892126 -1.590568 -1.332284 C -5.156215 0.416182 -0.622090 H -4.377190 1.179304 -0.522309 H -5.912395 0.685303 -1.360887 H -5.614532 0.228768 0.323774 NMA-30water-NPT-pos-1_06460 FINAL SINGLE POINT ENERGY -248.228232237782 Magnitude (Debye) : 4.28479 C -2.436462 -2.042081 -1.336833 H -1.418369 -1.943962 -1.661013 H -3.009014 -2.775105 -1.864660 H -2.427667 -2.292850 -0.275107 C -3.045007 -0.722965 -1.158506 O -2.341431 0.335140 -1.147970 N -4.401117 -0.763340 -1.022520 H -4.917506 -1.596190 -1.322241 C -5.156108 0.418981 -0.625229 H -4.378712 1.180855 -0.532653 H -5.916322 0.684889 -1.371191 H -5.617298 0.221611 0.317750 NMA-30water-NPT-pos-1_06461 FINAL SINGLE POINT ENERGY -248.227859954699 Magnitude (Debye) : 4.22548 C -2.434853 -2.034814 -1.333656 H -1.415867 -1.947714 -1.658014 H -3.026727 -2.768197 -1.864129 H -2.435431 -2.302344 -0.258239 C -3.040845 -0.729515 -1.149133 O -2.340678 0.323617 -1.149537 N -4.406531 -0.765781 -1.021529 H -4.939471 -1.597147 -1.309737 C -5.155291 0.421674 -0.628998 H -4.384723 1.185729 -0.541964 H -5.917066 0.683443 -1.380168 H -5.623279 0.214539 0.317665 NMA-30water-NPT-pos-1_06462 FINAL SINGLE POINT ENERGY -248.227648518656 Magnitude (Debye) : 4.15099 C -2.433122 -2.028214 -1.329320 H -1.410131 -1.953000 -1.657514 H -3.044372 -2.761253 -1.864944 H -2.439272 -2.318288 -0.244628 C -3.037716 -0.734305 -1.140595 O -2.340712 0.311162 -1.150793 N -4.411159 -0.768003 -1.021063 H -4.956445 -1.592419 -1.294754 C -5.154016 0.424140 -0.633282 H -4.394335 1.194321 -0.549825 H -5.914080 0.680759 -1.387010 H -5.631330 0.208725 0.321262 NMA-30water-NPT-pos-1_06463 FINAL SINGLE POINT ENERGY -248.227622283999 Magnitude (Debye) : 4.06922 C -2.431367 -2.022929 -1.323761 H -1.402766 -1.959744 -1.658946 H -3.059339 -2.752034 -1.865428 H -2.439034 -2.339244 -0.237903 C -3.035981 -0.737420 -1.132929 O -2.341409 0.298077 -1.151716 N -4.414870 -0.769884 -1.021090 H -4.968233 -1.583069 -1.277968 C -5.152554 0.426236 -0.637818 H -4.406500 1.206823 -0.555879 H -5.907799 0.676888 -1.391728 H -5.639715 0.205464 0.325145 NMA-30water-NPT-pos-1_06464 FINAL SINGLE POINT ENERGY -248.227928400007 Magnitude (Debye) : 3.99163 C -2.429599 -2.019488 -1.317041 H -1.396109 -1.967749 -1.661540 H -3.069720 -2.739177 -1.864535 H -2.434728 -2.363892 -0.239959 C -3.035956 -0.739097 -1.126153 O -2.342615 0.284734 -1.152301 N -4.417506 -0.771172 -1.021535 H -4.975992 -1.571996 -1.260577 C -5.151115 0.427857 -0.642297 H -4.420307 1.222978 -0.559894 H -5.899538 0.672122 -1.395137 H -5.646782 0.205815 0.326151 NMA-30water-NPT-pos-1_06465 FINAL SINGLE POINT ENERGY -248.228685893200 Magnitude (Debye) : 3.93163 C -2.427772 -2.018224 -1.309312 H -1.392391 -1.976627 -1.664560 H -3.074703 -2.722560 -1.862108 H -2.426536 -2.391214 -0.250734 C -3.037888 -0.739711 -1.120262 O -2.344142 0.271560 -1.152548 N -4.418894 -0.771552 -1.022296 H -4.981723 -1.563063 -1.243943 C -5.149795 0.428977 -0.646455 H -4.435173 1.241917 -0.561819 H -5.891142 0.666912 -1.398612 H -5.651438 0.210340 0.322296 NMA-30water-NPT-pos-1_06466 FINAL SINGLE POINT ENERGY -248.229764764676 Magnitude (Debye) : 3.90102 C -2.425820 -2.019251 -1.300786 H -1.393038 -1.985797 -1.667520 H -3.074680 -2.703324 -1.858940 H -2.414782 -2.420651 -0.268242 C -3.041926 -0.739741 -1.115221 O -2.345777 0.258999 -1.152467 N -4.418908 -0.770760 -1.023285 H -4.987216 -1.559528 -1.229093 C -5.148579 0.429668 -0.650138 H -4.450846 1.262192 -0.561818 H -5.884450 0.661715 -1.403624 H -5.653383 0.218982 0.313187 NMA-30water-NPT-pos-1_06467 FINAL SINGLE POINT ENERGY -248.230647686153 Magnitude (Debye) : 3.90573 C -2.423695 -2.022463 -1.291707 H -1.398283 -1.994520 -1.670319 H -3.071133 -2.683649 -1.856646 H -2.399907 -2.452204 -0.288852 C -3.048093 -0.739710 -1.110969 O -2.347297 0.247475 -1.152070 N -4.417554 -0.768707 -1.024458 H -4.992862 -1.562394 -1.216307 C -5.147389 0.430099 -0.653349 H -4.467226 1.282030 -0.560259 H -5.880684 0.656834 -1.411162 H -5.653177 0.231070 0.300071 NMA-30water-NPT-pos-1_06468 FINAL SINGLE POINT ENERGY -248.230774013532 Magnitude (Debye) : 3.94382 C -2.421404 -2.027591 -1.282323 H -1.407115 -2.001961 -1.673276 H -3.066223 -2.666245 -1.857301 H -2.382431 -2.486348 -0.308043 C -3.056249 -0.740111 -1.107419 O -2.348500 0.237346 -1.151379 N -4.415015 -0.765514 -1.025814 H -4.997258 -1.569907 -1.205113 C -5.146154 0.430496 -0.656270 H -4.484125 1.299725 -0.557682 H -5.880040 0.652308 -1.421298 H -5.652145 0.245432 0.285562 NMA-30water-NPT-pos-1_06469 FINAL SINGLE POINT ENERGY -248.230241468009 Magnitude (Debye) : 4.00709 C -2.419048 -2.034313 -1.272844 H -1.417557 -2.007274 -1.677039 H -3.062051 -2.653565 -1.862766 H -2.362944 -2.523620 -0.321759 C -3.066072 -0.741337 -1.104463 O -2.349245 0.228853 -1.150415 N -4.411627 -0.761444 -1.027374 H -4.998008 -1.578660 -1.194681 C -5.144861 0.431101 -0.659220 H -4.501081 1.314008 -0.554724 H -5.881701 0.647920 -1.433129 H -5.652061 0.260615 0.272966 NMA-30water-NPT-pos-1_06470 FINAL SINGLE POINT ENERGY -248.229630924183 Magnitude (Debye) : 4.08494 C -2.416836 -2.042398 -1.263399 H -1.427279 -2.009694 -1.682347 H -3.059758 -2.646975 -1.873825 H -2.342153 -2.563897 -0.327999 C -3.077043 -0.743631 -1.101993 O -2.349478 0.222098 -1.149203 N -4.407801 -0.756778 -1.029148 H -4.993005 -1.585323 -1.184271 C -5.143591 0.432111 -0.662539 H -4.517289 1.324300 -0.552037 H -5.884257 0.643330 -1.445131 H -5.654549 0.275196 0.265157 NMA-30water-NPT-pos-1_06471 FINAL SINGLE POINT ENERGY -248.229107762396 Magnitude (Debye) : 4.16778 C -2.415044 -2.051796 -1.254049 H -1.434433 -2.008638 -1.689658 H -3.059012 -2.646351 -1.889635 H -2.320946 -2.605823 -0.327589 C -3.088462 -0.747065 -1.099905 O -2.349243 0.217037 -1.147765 N -4.403968 -0.751728 -1.031120 H -4.981372 -1.587919 -1.173483 C -5.142531 0.433635 -0.666450 H -4.531648 1.330784 -0.550193 H -5.886277 0.638247 -1.455713 H -5.660363 0.288068 0.263326 NMA-30water-NPT-pos-1_06472 FINAL SINGLE POINT ENERGY -248.228242064523 Magnitude (Debye) : 4.24885 C -2.413927 -2.062606 -1.244847 H -1.438395 -2.003810 -1.698795 H -3.058253 -2.650385 -1.907892 H -2.300380 -2.646925 -0.323525 C -3.099497 -0.751556 -1.098106 O -2.348665 0.213502 -1.146117 N -4.400528 -0.746396 -1.033243 H -4.963833 -1.586382 -1.162317 C -5.141956 0.435687 -0.670970 H -4.542925 1.334278 -0.549617 H -5.886790 0.632562 -1.463696 H -5.668990 0.298581 0.266389 NMA-30water-NPT-pos-1_06473 FINAL SINGLE POINT ENERGY -248.226682279569 Magnitude (Debye) : 4.32425 C -2.413633 -2.074955 -1.235909 H -1.440018 -1.995276 -1.708785 H -3.055495 -2.657323 -1.925600 H -2.281541 -2.684337 -0.319451 C -3.109256 -0.756911 -1.096522 O -2.347923 0.211239 -1.144278 N -4.397822 -0.740771 -1.035455 H -4.942631 -1.582556 -1.151097 C -5.142165 0.438208 -0.675923 H -4.549995 1.335933 -0.550566 H -5.885553 0.626421 -1.468630 H -5.678868 0.306482 0.271505 NMA-30water-NPT-pos-1_06474 FINAL SINGLE POINT ENERGY -248.224806781665 Magnitude (Debye) : 4.39178 C -2.414170 -2.088872 -1.227432 H -1.441191 -1.983502 -1.718035 H -3.049137 -2.665650 -1.939956 H -2.265352 -2.715620 -0.318292 C -3.116897 -0.762874 -1.095083 O -2.347211 0.209953 -1.142262 N -4.396094 -0.734766 -1.037688 H -4.921017 -1.579599 -1.140296 C -5.143386 0.441114 -0.681028 H -4.552112 1.336817 -0.553161 H -5.883107 0.620242 -1.470903 H -5.688039 0.311780 0.275309 NMA-30water-NPT-pos-1_06475 FINAL SINGLE POINT ENERGY -248.223578271939 Magnitude (Debye) : 4.44872 C -2.415437 -2.104211 -1.219666 H -1.444026 -1.969312 -1.724752 H -3.038451 -2.674484 -1.948995 H -2.252420 -2.739310 -0.321489 C -3.121721 -0.769170 -1.093722 O -2.346694 0.209347 -1.140081 N -4.395479 -0.728309 -1.039890 H -4.902245 -1.580670 -1.130293 C -5.145697 0.444336 -0.685983 H -4.549125 1.337524 -0.557446 H -5.880629 0.614669 -1.471649 H -5.694802 0.314623 0.275083 NMA-30water-NPT-pos-1_06476 FINAL SINGLE POINT ENERGY -248.223596195949 Magnitude (Debye) : 4.48979 C -2.417268 -2.120626 -1.212868 H -1.450071 -1.953784 -1.727402 H -3.023763 -2.683726 -1.951958 H -2.242945 -2.755180 -0.328712 C -3.123274 -0.775540 -1.092364 O -2.346489 0.209147 -1.137740 N -4.396021 -0.721459 -1.042044 H -4.888390 -1.587156 -1.121161 C -5.148997 0.447847 -0.690543 H -4.541577 1.337993 -0.563441 H -5.879602 0.610475 -1.472441 H -5.698138 0.315230 0.269456 NMA-30water-NPT-pos-1_06477 FINAL SINGLE POINT ENERGY -248.224585731468 Magnitude (Debye) : 4.50723 C -2.419489 -2.137594 -1.207262 H -1.459830 -1.938103 -1.725057 H -3.006436 -2.694059 -1.949434 H -2.236678 -2.764293 -0.337870 C -3.121413 -0.781757 -1.090933 O -2.346650 0.209118 -1.135244 N -4.397685 -0.714484 -1.044172 H -4.879744 -1.597622 -1.112647 C -5.153051 0.451669 -0.694583 H -4.530625 1.337622 -0.571152 H -5.881327 0.608416 -1.474781 H -5.697924 0.313851 0.258680 NMA-30water-NPT-pos-1_06478 FINAL SINGLE POINT ENERGY -248.225721053738 Magnitude (Debye) : 4.49372 C -2.421945 -2.154460 -1.203012 H -1.472596 -1.923424 -1.717576 H -2.988674 -2.706815 -1.943273 H -2.232973 -2.768787 -0.345460 C -3.116323 -0.787640 -1.089355 O -2.347180 0.209068 -1.132597 N -4.400342 -0.707814 -1.046330 H -4.875246 -1.608435 -1.104349 C -5.157563 0.455856 -0.698148 H -4.517810 1.335617 -0.580536 H -5.886410 0.609074 -1.479530 H -5.694965 0.310735 0.244586 NMA-30water-NPT-pos-1_06479 FINAL SINGLE POINT ENERGY -248.226699678308 Magnitude (Debye) : 4.44624 C -2.424536 -2.170550 -1.200186 H -1.486554 -1.910755 -1.705617 H -2.973076 -2.723635 -1.936122 H -2.230973 -2.771252 -0.347455 C -3.108483 -0.793056 -1.087568 O -2.348040 0.208853 -1.129804 N -4.403755 -0.701910 -1.048586 H -4.873455 -1.615520 -1.095941 C -5.162256 0.460468 -0.701460 H -4.504747 1.331398 -0.591448 H -5.894461 0.612740 -1.486539 H -5.690830 0.306127 0.230209 NMA-30water-NPT-pos-1_06480 FINAL SINGLE POINT ENERGY -248.227904904063 Magnitude (Debye) : 4.36818 C -2.427222 -2.185310 -1.198721 H -1.499115 -1.900911 -1.690492 H -2.961903 -2.745850 -1.930505 H -2.229983 -2.773667 -0.340806 C -3.098586 -0.797928 -1.085536 O -2.349162 0.208376 -1.126869 N -4.407592 -0.697139 -1.051010 H -4.873343 -1.615972 -1.087305 C -5.166929 0.465537 -0.704862 H -4.492831 1.324902 -0.603589 H -5.904213 0.619388 -1.494708 H -5.687411 0.300306 0.218983 NMA-30water-NPT-pos-1_06481 FINAL SINGLE POINT ENERGY -248.229663730068 Magnitude (Debye) : 4.26876 C -2.430026 -2.198455 -1.198411 H -1.507499 -1.894559 -1.673851 H -2.956261 -2.773698 -1.927687 H -2.229855 -2.776418 -0.324959 C -3.087446 -0.802231 -1.083252 O -2.350456 0.207581 -1.123799 N -4.411471 -0.693700 -1.053663 H -4.874666 -1.608938 -1.078549 C -5.171486 0.471038 -0.708685 H -4.483027 1.316722 -0.616498 H -5.913978 0.628712 -1.502419 H -5.686227 0.293715 0.213515 NMA-30water-NPT-pos-1_06482 FINAL SINGLE POINT ENERGY -248.231378349272 Magnitude (Debye) : 4.16053 C -2.433000 -2.209999 -1.198962 H -1.509516 -1.892368 -1.657249 H -2.955682 -2.805838 -1.927022 H -2.231100 -2.778153 -0.302265 C -3.075902 -0.806002 -1.080739 O -2.351818 0.206458 -1.120601 N -4.415005 -0.691596 -1.056590 H -4.878032 -1.595852 -1.069951 C -5.175945 0.476861 -0.713107 H -4.475762 1.308056 -0.629562 H -5.922205 0.640223 -1.508116 H -5.687753 0.287111 0.214448 NMA-30water-NPT-pos-1_06483 FINAL SINGLE POINT ENERGY -248.232238260451 Magnitude (Debye) : 4.05682 C -2.436168 -2.220150 -1.200078 H -1.504304 -1.895166 -1.641738 H -2.958437 -2.839553 -1.926324 H -2.234615 -2.776631 -0.276925 C -3.064749 -0.809327 -1.078050 O -2.353125 0.205036 -1.117281 N -4.417832 -0.690646 -1.059822 H -4.884730 -1.580102 -1.061839 C -5.180394 0.482816 -0.718091 H -4.470962 1.300493 -0.642077 H -5.927911 0.653340 -1.510773 H -5.691237 0.281611 0.220157 NMA-30water-NPT-pos-1_06484 FINAL SINGLE POINT ENERGY -248.232167151988 Magnitude (Debye) : 3.96964 C -2.439468 -2.229134 -1.201518 H -1.492664 -1.903968 -1.627693 H -2.962334 -2.871546 -1.922952 H -2.241266 -2.769811 -0.253341 C -3.054675 -0.812335 -1.075258 O -2.354243 0.203368 -1.113842 N -4.419652 -0.690560 -1.063373 H -4.896209 -1.565914 -1.054475 C -5.184906 0.488663 -0.723417 H -4.468226 1.295650 -0.653328 H -5.930891 0.667477 -1.510180 H -5.695103 0.278507 0.227538 NMA-30water-NPT-pos-1_06485 FINAL SINGLE POINT ENERGY -248.231890183513 Magnitude (Debye) : 3.90775 C -2.442734 -2.237078 -1.203102 H -1.476799 -1.919777 -1.614937 H -2.965499 -2.898853 -1.914864 H -2.251599 -2.756550 -0.234843 C -3.046220 -0.815170 -1.072453 O -2.355032 0.201522 -1.110283 N -4.420270 -0.691074 -1.067244 H -4.913177 -1.556502 -1.048011 C -5.189446 0.494168 -0.728772 H -4.467107 1.294752 -0.662691 H -5.931734 0.682108 -1.507008 H -5.697653 0.278962 0.233283 NMA-30water-NPT-pos-1_06486 FINAL SINGLE POINT ENERGY -248.231988012103 Magnitude (Debye) : 3.87511 C -2.445729 -2.243962 -1.204693 H -1.459604 -1.943254 -1.603066 H -2.966887 -2.919511 -1.901254 H -2.265746 -2.736851 -0.223031 C -3.039763 -0.817965 -1.069737 O -2.355359 0.199561 -1.106596 N -4.419657 -0.692076 -1.071419 H -4.934718 -1.552392 -1.042547 C -5.193825 0.499158 -0.733841 H -4.467396 1.298293 -0.669717 H -5.931655 0.696799 -1.502665 H -5.697633 0.283727 0.234939 NMA-30water-NPT-pos-1_06487 FINAL SINGLE POINT ENERGY -248.232392098271 Magnitude (Debye) : 3.87059 C -2.448201 -2.249633 -1.206181 H -1.443866 -1.974432 -1.591749 H -2.966506 -2.932938 -1.882761 H -2.283434 -2.711814 -0.217547 C -3.035521 -0.820819 -1.067226 O -2.355116 0.197524 -1.102771 N -4.417967 -0.693619 -1.075868 H -4.958169 -1.551337 -1.038229 C -5.197731 0.503546 -0.738389 H -4.469257 1.305918 -0.674189 H -5.932115 0.711182 -1.498903 H -5.694553 0.292975 0.231482 NMA-30water-NPT-pos-1_06488 FINAL SINGLE POINT ENERGY -248.232541344305 Magnitude (Debye) : 3.88957 C -2.449935 -2.253840 -1.207477 H -1.431652 -2.012607 -1.580911 H -2.965461 -2.940044 -1.861376 H -2.304077 -2.683430 -0.216148 C -3.033555 -0.823777 -1.065046 O -2.354247 0.195418 -1.098795 N -4.415485 -0.695818 -1.080544 H -4.979991 -1.549902 -1.035272 C -5.200796 0.507339 -0.742324 H -4.473129 1.316591 -0.676150 H -5.934286 0.724854 -1.497238 H -5.688792 0.306262 0.223521 NMA-30water-NPT-pos-1_06489 FINAL SINGLE POINT ENERGY -248.232278086327 Magnitude (Debye) : 3.92569 C -2.450792 -2.256289 -1.208517 H -1.423934 -2.056386 -1.570778 H -2.965749 -2.942983 -1.840019 H -2.326919 -2.654201 -0.215187 C -3.033786 -0.826820 -1.063340 O -2.352749 0.193214 -1.094655 N -4.412541 -0.698732 -1.085395 H -4.996981 -1.545320 -1.033899 C -5.202689 0.510622 -0.745737 H -4.479472 1.328936 -0.675892 H -5.938539 0.737248 -1.498398 H -5.681536 0.322588 0.213169 NMA-30water-NPT-pos-1_06490 FINAL SINGLE POINT ENERGY -248.231850076866 Magnitude (Debye) : 3.97220 C -2.450747 -2.256740 -1.209243 H -1.420480 -2.103873 -1.561824 H -2.969705 -2.944425 -1.821706 H -2.351226 -2.626570 -0.210704 C -3.036010 -0.829868 -1.062253 O -2.350678 0.190850 -1.090342 N -4.409445 -0.702289 -1.090369 H -5.007183 -1.536615 -1.034263 C -5.203190 0.513522 -0.748890 H -4.488467 1.341632 -0.673916 H -5.944254 0.747560 -1.502068 H -5.674514 0.340573 0.203543 NMA-30water-NPT-pos-1_06491 FINAL SINGLE POINT ENERGY -248.231625451411 Magnitude (Debye) : 4.02299 C -2.449930 -2.255129 -1.209579 H -1.420009 -2.152945 -1.554642 H -2.979106 -2.946351 -1.808433 H -2.376467 -2.602280 -0.200055 C -3.039916 -0.832796 -1.061930 O -2.348140 0.188247 -1.085850 N -4.406442 -0.706265 -1.095415 H -5.010350 -1.524939 -1.036381 C -5.202231 0.516160 -0.752116 H -4.499824 1.353702 -0.670860 H -5.950070 0.754828 -1.507108 H -5.669483 0.358738 0.197769 NMA-30water-NPT-pos-1_06492 FINAL SINGLE POINT ENERGY -248.231456517559 Magnitude (Debye) : 4.07380 C -2.448639 -2.251660 -1.209401 H -1.420684 -2.201537 -1.549747 H -2.994322 -2.948975 -1.800318 H -2.402307 -2.581991 -0.183274 C -3.045110 -0.835450 -1.062498 O -2.345269 0.185321 -1.081180 N -4.403684 -0.710306 -1.100492 H -5.007977 -1.513365 -1.040106 C -5.199892 0.518601 -0.755671 H -4.512709 1.364671 -0.667416 H -5.954424 0.758112 -1.512062 H -5.667545 0.375808 0.197655 NMA-30water-NPT-pos-1_06493 FINAL SINGLE POINT ENERGY -248.230743279488 Magnitude (Debye) : 4.12324 C -2.447290 -2.246759 -1.208550 H -1.420871 -2.247856 -1.547342 H -3.014105 -2.950613 -1.795678 H -2.428419 -2.565391 -0.163124 C -3.051125 -0.837664 -1.064047 O -2.342206 0.181997 -1.076340 N -4.401229 -0.713986 -1.105563 H -5.002790 -1.506053 -1.045146 C -5.196372 0.520828 -0.759609 H -4.525838 1.374540 -0.664239 H -5.956081 0.756709 -1.515703 H -5.668639 0.390895 0.202753 NMA-30water-NPT-pos-1_06494 FINAL SINGLE POINT ENERGY -248.229385120535 Magnitude (Debye) : 4.17218 C -2.446305 -2.240951 -1.206869 H -1.419908 -2.290419 -1.547150 H -3.036181 -2.948602 -1.791967 H -2.454278 -2.551679 -0.143793 C -3.057449 -0.839280 -1.066623 O -2.339076 0.178224 -1.071342 N -4.399107 -0.716922 -1.110590 H -4.997548 -1.506655 -1.051163 C -5.191915 0.522745 -0.763765 H -4.537693 1.383618 -0.661896 H -5.954495 0.750310 -1.517417 H -5.671574 0.403460 0.210523 NMA-30water-NPT-pos-1_06495 FINAL SINGLE POINT ENERGY -248.227774066252 Magnitude (Debye) : 4.22096 C -2.446001 -2.234724 -1.204256 H -1.418415 -2.327947 -1.548405 H -3.058149 -2.940527 -1.786860 H -2.479116 -2.540045 -0.129268 C -3.063557 -0.840160 -1.070221 O -2.335975 0.173981 -1.066204 N -4.397403 -0.718911 -1.115533 H -4.993537 -1.516428 -1.057915 C -5.186736 0.524212 -0.767828 H -4.546831 1.392235 -0.660856 H -5.949951 0.739080 -1.517376 H -5.674555 0.413174 0.217485 NMA-30water-NPT-pos-1_06496 FINAL SINGLE POINT ENERGY -248.226427999082 Magnitude (Debye) : 4.26663 C -2.446562 -2.228455 -1.200688 H -1.417970 -2.359246 -1.550045 H -3.078207 -2.925096 -1.778963 H -2.502041 -2.529956 -0.122173 C -3.068962 -0.840201 -1.074789 O -2.332972 0.169284 -1.060946 N -4.396317 -0.719996 -1.120349 H -4.989894 -1.533376 -1.065313 C -5.180973 0.525088 -0.771458 H -4.552178 1.400447 -0.661514 H -5.943487 0.723635 -1.516486 H -5.675832 0.419800 0.220535 NMA-30water-NPT-pos-1_06497 FINAL SINGLE POINT ENERGY -248.225688563711 Magnitude (Debye) : 4.30280 C -2.448049 -2.222378 -1.196223 H -1.420354 -2.383222 -1.551017 H -3.095565 -2.902515 -1.768088 H -2.522214 -2.521280 -0.123225 C -3.073256 -0.839346 -1.080242 O -2.330109 0.164188 -1.055596 N -4.396092 -0.720405 -1.125001 H -4.984403 -1.553252 -1.073331 C -5.174675 0.525265 -0.774380 H -4.553214 1.407863 -0.664232 H -5.936601 0.704933 -1.516100 H -5.674169 0.423147 0.217832 NMA-30water-NPT-pos-1_06498 FINAL SINGLE POINT ENERGY -248.225658607586 Magnitude (Debye) : 4.32161 C -2.450457 -2.216578 -1.190990 H -1.426800 -2.399003 -1.550564 H -3.110590 -2.874505 -1.755253 H -2.539005 -2.514309 -0.131087 C -3.076158 -0.837592 -1.086471 O -2.327402 0.158793 -1.050184 N -4.396917 -0.720419 -1.129473 H -4.974976 -1.571494 -1.081885 C -5.167847 0.524690 -0.776462 H -4.549993 1.413664 -0.669340 H -5.930748 0.684108 -1.517524 H -5.669086 0.423080 0.209194 NMA-30water-NPT-pos-1_06499 FINAL SINGLE POINT ENERGY -248.226146965726 Magnitude (Debye) : 4.31605 C -2.453750 -2.211009 -1.185183 H -1.437507 -2.406107 -1.548406 H -3.124688 -2.843983 -1.742445 H -2.552106 -2.509720 -0.142533 C -3.077539 -0.834987 -1.093347 O -2.324848 0.153237 -1.044748 N -4.398842 -0.720266 -1.133772 H -4.960714 -1.584802 -1.090779 C -5.160505 0.523360 -0.777761 H -4.543008 1.416820 -0.677100 H -5.926792 0.662297 -1.521463 H -5.660938 0.419540 0.196127 NMA-30water-NPT-pos-1_06500 FINAL SINGLE POINT ENERGY -248.226912172915 Magnitude (Debye) : 4.28211 C -2.457915 -2.205536 -1.179047 H -1.451473 -2.404551 -1.544821 H -3.139824 -2.814407 -1.732111 H -2.561568 -2.508434 -0.153066 C -3.077431 -0.831641 -1.100728 O -2.322422 0.147698 -1.039331 N -4.401750 -0.720066 -1.137929 H -4.942294 -1.591927 -1.099725 C -5.152722 0.521304 -0.778538 H -4.532975 1.416397 -0.687649 H -5.924676 0.640560 -1.527663 H -5.650829 0.412567 0.181554 NMA-30water-NPT-pos-1_06501 FINAL SINGLE POINT ENERGY -248.227768840036 Magnitude (Debye) : 4.22103 C -2.463017 -2.200025 -1.172835 H -1.466636 -2.394890 -1.540589 H -3.157616 -2.788812 -1.726322 H -2.567715 -2.511300 -0.158202 C -3.076018 -0.827717 -1.108457 O -2.320072 0.142387 -1.033983 N -4.405360 -0.719813 -1.141994 H -4.921860 -1.593860 -1.108382 C -5.144648 0.518556 -0.779202 H -4.520618 1.411821 -0.700928 H -5.923502 0.619879 -1.534972 H -5.640303 0.402344 0.169140 NMA-30water-NPT-pos-1_06502 FINAL SINGLE POINT ENERGY -248.228874662430 Magnitude (Debye) : 4.14070 C -2.469241 -2.194438 -1.166746 H -1.480376 -2.378114 -1.536790 H -3.178319 -2.768909 -1.725920 H -2.570945 -2.518607 -0.155248 C -3.073601 -0.823425 -1.116353 O -2.317713 0.137536 -1.028750 N -4.409261 -0.719392 -1.146032 H -4.902542 -1.593480 -1.116389 C -5.136487 0.515129 -0.780171 H -4.506504 1.403043 -0.716644 H -5.921990 0.601197 -1.541755 H -5.630752 0.389267 0.162164 NMA-30water-NPT-pos-1_06503 FINAL SINGLE POINT ENERGY -248.230102351288 Magnitude (Debye) : 4.05469 C -2.476849 -2.188894 -1.160860 H -1.490377 -2.355442 -1.534441 H -3.200380 -2.754802 -1.730150 H -2.571548 -2.529672 -0.144603 C -3.070556 -0.819006 -1.124221 O -2.315223 0.133386 -1.023674 N -4.412973 -0.718647 -1.150111 H -4.887582 -1.594440 -1.123411 C -5.128489 0.511001 -0.781730 H -4.490968 1.390557 -0.734266 H -5.919020 0.585426 -1.546426 H -5.622737 0.374048 0.162250 NMA-30water-NPT-pos-1_06504 FINAL SINGLE POINT ENERGY -248.231194382311 Magnitude (Debye) : 3.97847 C -2.486053 -2.183650 -1.155155 H -1.495626 -2.328083 -1.534068 H -3.220953 -2.745451 -1.737064 H -2.569686 -2.542838 -0.129533 C -3.067293 -0.814703 -1.131851 O -2.312457 0.130161 -1.018786 N -4.416051 -0.717511 -1.154303 H -4.879188 -1.599311 -1.129183 C -5.120921 0.506118 -0.783923 H -4.474142 1.375286 -0.753069 H -5.914058 0.573409 -1.547887 H -5.615622 0.357771 0.168704 NMA-30water-NPT-pos-1_06505 FINAL SINGLE POINT ENERGY -248.231733787382 Magnitude (Debye) : 3.92467 C -2.496871 -2.179017 -1.149585 H -1.497004 -2.297115 -1.535445 H -3.236967 -2.739468 -1.744351 H -2.565538 -2.555941 -0.114616 C -3.064215 -0.810735 -1.139031 O -2.309269 0.128045 -1.014109 N -4.418177 -0.716115 -1.158676 H -4.877703 -1.607945 -1.133541 C -5.114032 0.500423 -0.786575 H -4.456071 1.358355 -0.772213 H -5.907368 0.565855 -1.545773 H -5.607842 0.341798 0.178950 NMA-30water-NPT-pos-1_06506 FINAL SINGLE POINT ENERGY -248.231688468783 Magnitude (Debye) : 3.90015 C -2.509072 -2.175262 -1.144151 H -1.497016 -2.263569 -1.537670 H -3.246098 -2.735763 -1.750092 H -2.559444 -2.566913 -0.104006 C -3.061686 -0.807256 -1.145564 O -2.305545 0.127160 -1.009661 N -4.419187 -0.714792 -1.163297 H -4.881694 -1.617475 -1.136436 C -5.107989 0.493906 -0.789379 H -4.436909 1.340806 -0.790827 H -5.900004 0.563271 -1.540502 H -5.597583 0.327530 0.189720 NMA-30water-NPT-pos-1_06507 FINAL SINGLE POINT ENERGY -248.231488916076 Magnitude (Debye) : 3.90574 C -2.522226 -2.172541 -1.138926 H -1.498808 -2.228580 -1.539542 H -3.247331 -2.733884 -1.753222 H -2.551945 -2.574260 -0.100310 C -3.059999 -0.804341 -1.151269 O -2.301229 0.127545 -1.005465 N -4.419043 -0.713948 -1.168233 H -4.888849 -1.623953 -1.137926 C -5.102840 0.486634 -0.792008 H -4.417082 1.323361 -0.808085 H -5.893593 0.565907 -1.533115 H -5.583444 0.316151 0.198214 NMA-30water-NPT-pos-1_06508 FINAL SINGLE POINT ENERGY -248.231681162872 Magnitude (Debye) : 3.93739 C -2.535806 -2.170865 -1.134046 H -1.505057 -2.193477 -1.539990 H -3.241136 -2.734141 -1.753728 H -2.543732 -2.577320 -0.104094 C -3.059356 -0.801966 -1.155992 O -2.296349 0.129151 -1.001551 N -4.417792 -0.713926 -1.173544 H -4.896945 -1.624247 -1.138170 C -5.098524 0.478774 -0.794208 H -4.397373 1.306345 -0.823257 H -5.889898 0.573713 -1.524901 H -5.564824 0.308435 0.202830 NMA-30water-NPT-pos-1_06509 FINAL SINGLE POINT ENERGY -248.232199994148 Magnitude (Debye) : 3.98790 C -2.549282 -2.170102 -1.129690 H -1.517188 -2.159738 -1.538388 H -3.229346 -2.737537 -1.752617 H -2.535542 -2.576358 -0.113789 C -3.059850 -0.800025 -1.159605 O -2.291011 0.131841 -0.997969 N -4.415541 -0.714911 -1.179284 H -4.904476 -1.617217 -1.137414 C -5.094915 0.470572 -0.795865 H -4.378841 1.289792 -0.835749 H -5.890221 0.586293 -1.516879 H -5.542032 0.304662 0.203458 NMA-30water-NPT-pos-1_06510 FINAL SINGLE POINT ENERGY -248.232446183528 Magnitude (Debye) : 4.04898 C -2.562193 -2.169996 -1.126066 H -1.535003 -2.128853 -1.534705 H -3.214692 -2.745496 -1.751618 H -2.528034 -2.572501 -0.125940 C -3.061465 -0.798354 -1.162003 O -2.285394 0.135407 -0.994779 N -4.412430 -0.716890 -1.185501 H -4.910926 -1.604086 -1.135947 C -5.091874 0.462332 -0.797047 H -4.362606 1.273677 -0.845151 H -5.894863 0.602866 -1.509327 H -5.516198 0.304597 0.201481 NMA-30water-NPT-pos-1_06511 FINAL SINGLE POINT ENERGY -248.231835641812 Magnitude (Debye) : 4.11370 C -2.574218 -2.170241 -1.123397 H -1.556661 -2.102159 -1.529520 H -3.200014 -2.759297 -1.752529 H -2.521688 -2.567442 -0.135982 C -3.064076 -0.796764 -1.163109 O -2.279712 0.139598 -0.992052 N -4.408612 -0.719659 -1.192223 H -4.916779 -1.588188 -1.134032 C -5.089281 0.454380 -0.797981 H -4.349588 1.258146 -0.851275 H -5.902934 0.622240 -1.501643 H -5.489017 0.307569 0.199461 NMA-30water-NPT-pos-1_06512 FINAL SINGLE POINT ENERGY -248.230540536698 Magnitude (Debye) : 4.17814 C -2.585221 -2.170589 -1.121870 H -1.578989 -2.080706 -1.523901 H -3.187319 -2.779306 -1.756315 H -2.516816 -2.562833 -0.139714 C -3.067463 -0.795074 -1.162868 O -2.274185 0.144142 -0.989851 N -4.404249 -0.722885 -1.199466 H -4.923158 -1.574018 -1.131850 C -5.087053 0.447022 -0.798975 H -4.340293 1.243662 -0.854171 H -5.912655 0.642886 -1.492618 H -5.462331 0.312615 0.200407 NMA-30water-NPT-pos-1_06513 FINAL SINGLE POINT ENERGY -248.229098442430 Magnitude (Debye) : 4.24088 C -2.595226 -2.170960 -1.121565 H -1.598186 -2.065193 -1.519128 H -3.177217 -2.804390 -1.762465 H -2.513680 -2.559557 -0.135121 C -3.071322 -0.793140 -1.161256 O -2.269018 0.148776 -0.988228 N -4.399553 -0.726225 -1.207221 H -4.931000 -1.565566 -1.129521 C -5.085143 0.440513 -0.800275 H -4.334710 1.231022 -0.854119 H -5.921997 0.663111 -1.480972 H -5.437605 0.318704 0.206619 NMA-30water-NPT-pos-1_06514 FINAL SINGLE POINT ENERGY -248.227681591658 Magnitude (Debye) : 4.30044 C -2.604319 -2.171471 -1.122398 H -1.610917 -2.056014 -1.516262 H -3.169101 -2.831990 -1.769094 H -2.512641 -2.557331 -0.123391 C -3.075292 -0.790869 -1.158280 O -2.264387 0.153258 -0.987215 N -4.394836 -0.729453 -1.215452 H -4.940053 -1.564563 -1.127217 C -5.083532 0.435024 -0.801937 H -4.332348 1.221238 -0.851586 H -5.929331 0.681308 -1.465864 H -5.415533 0.324916 0.218548 NMA-30water-NPT-pos-1_06515 FINAL SINGLE POINT ENERGY -248.226070276464 Magnitude (Debye) : 4.35300 C -2.612504 -2.172352 -1.124148 H -1.615498 -2.053381 -1.515692 H -3.161881 -2.858844 -1.773748 H -2.514163 -2.554991 -0.108271 C -3.078980 -0.788227 -1.153987 O -2.260433 0.157383 -0.986822 N -4.390524 -0.732510 -1.224092 H -4.948469 -1.569878 -1.125268 C -5.082210 0.430642 -0.803775 H -4.332418 1.215300 -0.847161 H -5.933894 0.696198 -1.447212 H -5.396005 0.330511 0.234427 NMA-30water-NPT-pos-1_06516 FINAL SINGLE POINT ENERGY -248.224274674093 Magnitude (Debye) : 4.39263 C -2.619626 -2.173819 -1.126551 H -1.612517 -2.057405 -1.516932 H -3.154727 -2.881924 -1.774343 H -2.518658 -2.551190 -0.094342 C -3.081996 -0.785240 -1.148462 O -2.257273 0.160987 -0.987034 N -4.387089 -0.735445 -1.233055 H -4.953483 -1.578538 -1.124130 C -5.081130 0.427383 -0.805420 H -4.334117 1.213887 -0.841491 H -5.936011 0.707002 -1.425804 H -5.378448 0.334879 0.250986 NMA-30water-NPT-pos-1_06517 FINAL SINGLE POINT ENERGY -248.222804203201 Magnitude (Debye) : 4.41299 C -2.625391 -2.175984 -1.129371 H -1.604496 -2.068062 -1.518810 H -3.147515 -2.899171 -1.769812 H -2.526326 -2.544994 -0.085398 C -3.084001 -0.781988 -1.141840 O -2.255000 0.163953 -0.987823 N -4.384947 -0.738308 -1.242250 H -4.952607 -1.587398 -1.124253 C -5.080181 0.425223 -0.806434 H -4.336900 1.217114 -0.835237 H -5.937058 0.713516 -1.403186 H -5.362253 0.337488 0.264724 NMA-30water-NPT-pos-1_06518 FINAL SINGLE POINT ENERGY -248.222346796176 Magnitude (Debye) : 4.40916 C -2.629458 -2.178816 -1.132424 H -1.594825 -2.085070 -1.519927 H -3.140983 -2.909881 -1.760379 H -2.537063 -2.536179 -0.083516 C -3.084754 -0.778600 -1.134306 O -2.253684 0.166209 -0.989147 N -4.384361 -0.741070 -1.251598 H -4.944567 -1.594396 -1.125938 C -5.079202 0.424116 -0.806436 H -4.340629 1.224441 -0.829053 H -5.939100 0.716034 -1.381332 H -5.347065 0.337865 0.273033 NMA-30water-NPT-pos-1_06519 FINAL SINGLE POINT ENERGY -248.223053558977 Magnitude (Debye) : 4.37900 C -2.631524 -2.182145 -1.135575 H -1.586625 -2.107799 -1.519100 H -3.136667 -2.914772 -1.747513 H -2.550458 -2.525277 -0.088692 C -3.084143 -0.775245 -1.126089 O -2.253370 0.167730 -0.990955 N -4.385389 -0.743593 -1.261041 H -4.929704 -1.599136 -1.129227 C -5.078022 0.424015 -0.805185 H -4.345532 1.234779 -0.823568 H -5.944182 0.715113 -1.362116 H -5.332867 0.335612 0.274838 NMA-30water-NPT-pos-1_06520 FINAL SINGLE POINT ENERGY -248.224472516998 Magnitude (Debye) : 4.32411 C -2.631392 -2.185687 -1.138735 H -1.581950 -2.135289 -1.515654 H -3.136646 -2.915686 -1.733601 H -2.565851 -2.513481 -0.098866 C -3.082196 -0.772125 -1.117456 O -2.254060 0.168539 -0.993188 N -4.387867 -0.745637 -1.270537 H -4.909895 -1.602907 -1.133849 C -5.076538 0.424879 -0.802645 H -4.351999 1.246766 -0.819368 H -5.953448 0.711241 -1.346732 H -5.319969 0.330417 0.270828 NMA-30water-NPT-pos-1_06521 FINAL SINGLE POINT ENERGY -248.225954345253 Magnitude (Debye) : 4.24987 C -2.629011 -2.189109 -1.141873 H -1.581397 -2.166351 -1.509534 H -3.143020 -2.914857 -1.721260 H -2.582464 -2.502432 -0.110345 C -3.079066 -0.769461 -1.108695 O -2.255705 0.168707 -0.995779 N -4.391440 -0.746895 -1.280056 H -4.888042 -1.608152 -1.139245 C -5.074760 0.426670 -0.798998 H -4.360344 1.259087 -0.816955 H -5.966525 0.704601 -1.335335 H -5.308920 0.322064 0.263334 NMA-30water-NPT-pos-1_06522 FINAL SINGLE POINT ENERGY -248.227270603574 Magnitude (Debye) : 4.16410 C -2.624524 -2.192137 -1.145010 H -1.584028 -2.199721 -1.501305 H -3.157150 -2.913807 -1.712402 H -2.599568 -2.493868 -0.118812 C -3.075003 -0.767483 -1.100109 O -2.258205 0.168348 -0.998647 N -4.395651 -0.747088 -1.289571 H -4.867131 -1.617243 -1.144740 C -5.072826 0.429332 -0.794597 H -4.370605 1.270753 -0.816690 H -5.981584 0.695096 -1.327124 H -5.300378 0.310442 0.255819 NMA-30water-NPT-pos-1_06523 FINAL SINGLE POINT ENERGY -248.228396187932 Magnitude (Debye) : 4.07472 C -2.618292 -2.194664 -1.148164 H -1.587592 -2.234236 -1.492041 H -3.178929 -2.912445 -1.707486 H -2.616611 -2.489136 -0.120943 C -3.070315 -0.766415 -1.091992 O -2.261411 0.167610 -1.001706 N -4.400047 -0.746077 -1.299031 H -4.849189 -1.630882 -1.149830 C -5.070956 0.432758 -0.789852 H -4.382453 1.281258 -0.818739 H -5.996046 0.682584 -1.320773 H -5.294894 0.295607 0.251862 NMA-30water-NPT-pos-1_06524 FINAL SINGLE POINT ENERGY -248.229040421511 Magnitude (Debye) : 3.98832 C -2.610863 -2.196780 -1.151254 H -1.589150 -2.268975 -1.483064 H -3.206554 -2.909042 -1.705479 H -2.633199 -2.488773 -0.115957 C -3.065330 -0.766460 -1.084625 O -2.265148 0.166660 -1.004860 N -4.404249 -0.743935 -1.308357 H -4.834827 -1.647157 -1.154385 C -5.069404 0.436759 -0.785085 H -4.395215 1.290603 -0.823032 H -6.007494 0.667134 -1.314944 H -5.292629 0.277914 0.253778 NMA-30water-NPT-pos-1_06525 FINAL SINGLE POINT ENERGY -248.228878580069 Magnitude (Debye) : 3.91044 C -2.602865 -2.198710 -1.154055 H -1.586137 -2.303284 -1.475556 H -3.237002 -2.901140 -1.704551 H -2.648931 -2.492420 -0.105992 C -3.060359 -0.767778 -1.078256 O -2.269226 0.165671 -1.008013 N -4.407959 -0.740906 -1.317441 H -4.823666 -1.662166 -1.158622 C -5.068403 0.441059 -0.780414 H -4.408015 1.299174 -0.829258 H -6.014388 0.649179 -1.308669 H -5.293164 0.258175 0.261569 NMA-30water-NPT-pos-1_06526 FINAL SINGLE POINT ENERGY -248.227916432453 Magnitude (Debye) : 3.84636 C -2.594851 -2.200722 -1.156256 H -1.577573 -2.336635 -1.470160 H -3.266871 -2.886702 -1.702953 H -2.663250 -2.499133 -0.095001 C -3.055677 -0.770471 -1.073098 O -2.273474 0.164801 -1.011079 N -4.410939 -0.737289 -1.326166 H -4.815147 -1.671702 -1.162894 C -5.068133 0.445314 -0.775750 H -4.419989 1.307506 -0.836895 H -6.016456 0.629522 -1.301560 H -5.295529 0.237706 0.272971 NMA-30water-NPT-pos-1_06527 FINAL SINGLE POINT ENERGY -248.226596327799 Magnitude (Debye) : 3.80084 C -2.587191 -2.203048 -1.157572 H -1.564685 -2.368400 -1.466817 H -3.293183 -2.864891 -1.699639 H -2.675445 -2.507826 -0.087064 C -3.051494 -0.774559 -1.069324 O -2.277759 0.164175 -1.013988 N -4.412995 -0.733327 -1.334426 H -4.809127 -1.672804 -1.167499 C -5.068682 0.449161 -0.770885 H -4.430544 1.315980 -0.845267 H -6.014751 0.609252 -1.293857 H -5.298477 0.218156 0.284566 NMA-30water-NPT-pos-1_06528 FINAL SINGLE POINT ENERGY -248.225396122575 Magnitude (Debye) : 3.77716 C -2.580042 -2.205848 -1.157808 H -1.550456 -2.397711 -1.464938 H -3.313931 -2.836350 -1.694538 H -2.684789 -2.517614 -0.085107 C -3.047943 -0.779971 -1.067058 O -2.281996 0.163872 -1.016692 N -4.413963 -0.729140 -1.342138 H -4.806094 -1.664636 -1.172547 C -5.070024 0.452289 -0.765607 H -4.439534 1.324570 -0.853608 H -6.011386 0.589587 -1.286326 H -5.300805 0.201181 0.293154 NMA-30water-NPT-pos-1_06529 FINAL SINGLE POINT ENERGY -248.224626077927 Magnitude (Debye) : 3.77626 C -2.573400 -2.209180 -1.156880 H -1.538420 -2.423527 -1.463786 H -3.328377 -2.803119 -1.688570 H -2.690694 -2.528004 -0.090268 C -3.045064 -0.786532 -1.066372 O -2.286148 0.163916 -1.019158 N -4.413699 -0.724707 -1.349243 H -4.807118 -1.648692 -1.177913 C -5.072025 0.454481 -0.759797 H -4.447292 1.332773 -0.861126 H -6.008928 0.571691 -1.279979 H -5.301608 0.188100 0.296746 NMA-30water-NPT-pos-1_06530 FINAL SINGLE POINT ENERGY -248.224219293867 Magnitude (Debye) : 3.79632 C -2.567171 -2.212990 -1.154798 H -1.531434 -2.444845 -1.462823 H -3.337096 -2.768295 -1.683479 H -2.692849 -2.538971 -0.101717 C -3.042813 -0.793970 -1.067278 O -2.290215 0.164272 -1.021368 N -4.412079 -0.719887 -1.355706 H -4.813634 -1.628381 -1.183269 C -5.074493 0.455640 -0.753492 H -4.454490 1.339768 -0.867073 H -6.009530 0.556489 -1.275649 H -5.300405 0.179658 0.295041 NMA-30water-NPT-pos-1_06531 FINAL SINGLE POINT ENERGY -248.223983694745 Magnitude (Debye) : 3.83279 C -2.561244 -2.217126 -1.151669 H -1.530896 -2.460906 -1.461917 H -3.341675 -2.735462 -1.681463 H -2.691316 -2.550989 -0.116806 C -3.041070 -0.801935 -1.069725 O -2.294219 0.164857 -1.023311 N -4.409016 -0.714500 -1.361505 H -4.826975 -1.607850 -1.188253 C -5.077247 0.455782 -0.746917 H -4.461890 1.344730 -0.870824 H -6.014122 0.544555 -1.273566 H -5.297192 0.175890 0.289521 NMA-30water-NPT-pos-1_06532 FINAL SINGLE POINT ENERGY -248.223891048163 Magnitude (Debye) : 3.87884 C -2.555571 -2.221381 -1.147696 H -1.536396 -2.471357 -1.461413 H -3.343974 -2.707945 -1.684560 H -2.686548 -2.564948 -0.131574 C -3.039676 -0.810030 -1.073604 O -2.298190 0.165554 -1.024982 N -4.404513 -0.708454 -1.366609 H -4.847614 -1.590140 -1.192776 C -5.080169 0.455004 -0.740468 H -4.470087 1.347177 -0.871947 H -6.022079 0.536094 -1.273172 H -5.292415 0.176122 0.283202 NMA-30water-NPT-pos-1_06533 FINAL SINGLE POINT ENERGY -248.223906810750 Magnitude (Debye) : 3.92651 C -2.550255 -2.225561 -1.143151 H -1.545746 -2.476309 -1.462115 H -3.345140 -2.688098 -1.693900 H -2.679300 -2.581886 -0.141810 C -3.038458 -0.817848 -1.078753 O -2.302152 0.166227 -1.026380 N -4.398716 -0.701848 -1.370965 H -4.874422 -1.575673 -1.197287 C -5.083203 0.453447 -0.734638 H -4.479321 1.347201 -0.870253 H -6.031575 0.530990 -1.273283 H -5.286820 0.179157 0.279895 NMA-30water-NPT-pos-1_06534 FINAL SINGLE POINT ENERGY -248.224085336236 Magnitude (Debye) : 3.96872 C -2.545587 -2.229552 -1.138304 H -1.555441 -2.476290 -1.465120 H -3.344915 -2.676937 -1.709174 H -2.670395 -2.602487 -0.144614 C -3.037257 -0.825018 -1.084970 O -2.306116 0.166747 -1.027506 N -4.391928 -0.694966 -1.374495 H -4.904555 -1.562343 -1.202740 C -5.086340 0.451242 -0.729874 H -4.489405 1.345524 -0.865788 H -6.040378 0.528885 -1.272503 H -5.281185 0.183669 0.282905 NMA-30water-NPT-pos-1_06535 FINAL SINGLE POINT ENERGY -248.224598780504 Magnitude (Debye) : 4.00108 C -2.541984 -2.233366 -1.133337 H -1.561678 -2.472027 -1.471481 H -3.341763 -2.674292 -1.728660 H -2.660457 -2.626543 -0.139746 C -3.035956 -0.831237 -1.092026 O -2.310073 0.167002 -1.028370 N -4.384564 -0.688164 -1.377129 H -4.934173 -1.547127 -1.210270 C -5.089587 0.448480 -0.726417 H -4.499794 1.343368 -0.858793 H -6.046665 0.529262 -1.269670 H -5.276004 0.188668 0.293497 NMA-30water-NPT-pos-1_06536 FINAL SINGLE POINT ENERGY -248.225393570948 Magnitude (Debye) : 4.02245 C -2.539814 -2.237157 -1.128322 H -1.561827 -2.464085 -1.481685 H -3.333688 -2.679260 -1.749789 H -2.649798 -2.652765 -0.129769 C -3.034487 -0.836294 -1.099686 O -2.314001 0.166910 -1.028990 N -4.377080 -0.681740 -1.378827 H -4.959547 -1.527831 -1.220837 C -5.092947 0.445209 -0.724217 H -4.509794 1.342112 -0.849620 H -6.049561 0.531519 -1.264166 H -5.271346 0.193746 0.310095 NMA-30water-NPT-pos-1_06537 FINAL SINGLE POINT ENERGY -248.226251933284 Magnitude (Debye) : 4.03417 C -2.539216 -2.241168 -1.123296 H -1.555649 -2.452593 -1.495185 H -3.319128 -2.690662 -1.769888 H -2.638495 -2.679108 -0.118828 C -3.032835 -0.840074 -1.107716 O -2.317858 0.166431 -1.029389 N -4.369895 -0.675866 -1.379601 H -4.977979 -1.504091 -1.235008 C -5.096369 0.441474 -0.722975 H -4.518832 1.342840 -0.838649 H -6.049364 0.535045 -1.256072 H -5.266982 0.198932 0.328891 NMA-30water-NPT-pos-1_06538 FINAL SINGLE POINT ENERGY -248.226878716921 Magnitude (Debye) : 4.03876 C -2.540028 -2.245652 -1.118348 H -1.545370 -2.437282 -1.510330 H -3.297519 -2.707347 -1.786766 H -2.626558 -2.703388 -0.111017 C -3.031030 -0.842563 -1.115896 O -2.321582 0.165561 -1.029594 N -4.363326 -0.670563 -1.379512 H -4.988362 -1.477649 -1.252900 C -5.099711 0.437370 -0.722268 H -4.526694 1.345936 -0.826240 H -6.047451 0.539286 -1.246150 H -5.262634 0.204321 0.345406 NMA-30water-NPT-pos-1_06539 FINAL SINGLE POINT ENERGY -248.227194067606 Magnitude (Debye) : 4.03885 C -2.541853 -2.250778 -1.113645 H -1.534532 -2.417822 -1.524780 H -3.269472 -2.728367 -1.799079 H -2.614050 -2.723820 -0.109149 C -3.029136 -0.843835 -1.124020 O -2.325085 0.164335 -1.029628 N -4.357547 -0.665707 -1.378666 H -4.991390 -1.452110 -1.274243 C -5.102733 0.433074 -0.721684 H -4.533593 1.350936 -0.812748 H -6.045874 0.543781 -1.235639 H -5.258172 0.209781 0.355980 NMA-30water-NPT-pos-1_06540 FINAL SINGLE POINT ENERGY -248.227431200192 Magnitude (Debye) : 4.03661 C -2.544183 -2.256559 -1.109414 H -1.526519 -2.394167 -1.536158 H -3.236672 -2.753068 -1.806473 H -2.601130 -2.739364 -0.114159 C -3.027250 -0.844041 -1.131906 O -2.328252 0.162822 -1.029506 N -4.352589 -0.661082 -1.377189 H -4.989274 -1.432198 -1.298540 C -5.105161 0.428826 -0.720919 H -4.540048 1.356717 -0.798583 H -6.046663 0.548148 -1.225875 H -5.253685 0.214831 0.358694 NMA-30water-NPT-pos-1_06541 FINAL SINGLE POINT ENERGY -248.227847495099 Magnitude (Debye) : 4.03339 C -2.546517 -2.262838 -1.105912 H -1.523517 -2.366713 -1.542579 H -3.201574 -2.781106 -1.809536 H -2.588046 -2.749885 -0.124929 C -3.025492 -0.843397 -1.139396 O -2.330947 0.161113 -1.029232 N -4.348405 -0.656474 -1.375216 H -4.984724 -1.422310 -1.325316 C -5.106769 0.424893 -0.719841 H -4.546631 1.361934 -0.784266 H -6.051010 0.552027 -1.217843 H -5.249489 0.218652 0.353734 NMA-30water-NPT-pos-1_06542 FINAL SINGLE POINT ENERGY -248.228421645440 Magnitude (Debye) : 4.02887 C -2.548446 -2.269303 -1.103416 H -1.526043 -2.336272 -1.542981 H -3.166913 -2.812346 -1.809527 H -2.575082 -2.756154 -0.138453 C -3.024014 -0.842162 -1.146359 O -2.333021 0.159316 -1.028799 N -4.344983 -0.651807 -1.372873 H -4.979336 -1.424580 -1.354251 C -5.107466 0.421524 -0.718515 H -4.553708 1.365484 -0.770436 H -6.058697 0.555010 -1.211861 H -5.246091 0.220177 0.343362 NMA-30water-NPT-pos-1_06543 FINAL SINGLE POINT ENERGY -248.228591661987 Magnitude (Debye) : 4.02181 C -2.549718 -2.275553 -1.102201 H -1.532889 -2.303949 -1.537249 H -3.135111 -2.846598 -1.807868 H -2.562510 -2.759600 -0.150471 C -3.022980 -0.840618 -1.152694 O -2.334323 0.157541 -1.028194 N -4.342428 -0.647229 -1.370281 H -4.972517 -1.437641 -1.385030 C -5.107315 0.418909 -0.717179 H -4.561268 1.366836 -0.757798 H -6.068148 0.556635 -1.207579 H -5.244137 0.218234 0.331435 NMA-30water-NPT-pos-1_06544 FINAL SINGLE POINT ENERGY -248.228293267343 Magnitude (Debye) : 4.01202 C -2.550283 -2.281215 -1.102489 H -1.541362 -2.270989 -1.526192 H -3.107741 -2.883260 -1.805550 H -2.550559 -2.761717 -0.156733 C -3.022565 -0.839035 -1.158332 O -2.334723 0.155888 -1.027401 N -4.340936 -0.643079 -1.367582 H -4.962022 -1.457197 -1.417026 C -5.106507 0.417145 -0.716141 H -4.568890 1.366163 -0.747015 H -6.077073 0.556463 -1.204281 H -5.244287 0.211792 0.322316 NMA-30water-NPT-pos-1_06545 FINAL SINGLE POINT ENERGY -248.227981601770 Magnitude (Debye) : 4.00173 C -2.550268 -2.286060 -1.104368 H -1.547861 -2.238632 -1.511310 H -3.085272 -2.921040 -1.802754 H -2.539433 -2.763245 -0.154722 C -3.022933 -0.837643 -1.163233 O -2.334129 0.154428 -1.026411 N -4.340686 -0.639758 -1.364942 H -4.945568 -1.477928 -1.449162 C -5.105318 0.416212 -0.715630 H -4.575822 1.364254 -0.738594 H -6.083317 0.554194 -1.201258 H -5.247022 0.200291 0.319201 NMA-30water-NPT-pos-1_06546 FINAL SINGLE POINT ENERGY -248.228031123224 Magnitude (Debye) : 3.99515 C -2.549893 -2.290059 -1.107717 H -1.548897 -2.208025 -1.494333 H -3.067199 -2.957993 -1.798911 H -2.529380 -2.763612 -0.144839 C -3.024212 -0.836604 -1.167379 O -2.332503 0.153191 -1.025218 N -4.341754 -0.637599 -1.362533 H -4.922161 -1.495315 -1.480101 C -5.104044 0.415971 -0.715657 H -4.581159 1.362232 -0.732786 H -6.085524 0.549762 -1.198100 H -5.252409 0.183979 0.322622 NMA-30water-NPT-pos-1_06547 FINAL SINGLE POINT ENERGY -248.228264546297 Magnitude (Debye) : 3.99621 C -2.549319 -2.293330 -1.112245 H -1.542404 -2.180251 -1.476641 H -3.052444 -2.991858 -1.793146 H -2.520743 -2.761153 -0.130142 C -3.026459 -0.835994 -1.170772 O -2.329866 0.152155 -1.023830 N -4.344063 -0.636798 -1.360509 H -4.892626 -1.506734 -1.508577 C -5.102940 0.416184 -0.715995 H -4.584095 1.361125 -0.729546 H -6.083479 0.543378 -1.194845 H -5.260020 0.164020 0.330222 NMA-30water-NPT-pos-1_06548 FINAL SINGLE POINT ENERGY -248.228154799276 Magnitude (Debye) : 4.00725 C -2.548537 -2.296011 -1.117587 H -1.528694 -2.156441 -1.458902 H -3.039828 -3.020578 -1.784808 H -2.513929 -2.753913 -0.114874 C -3.029633 -0.835803 -1.173420 O -2.326294 0.151248 -1.022255 N -4.347386 -0.637374 -1.358974 H -4.859552 -1.511898 -1.533706 C -5.102170 0.416574 -0.716273 H -4.584154 1.361428 -0.728571 H -6.078118 0.535525 -1.191988 H -5.269032 0.142268 0.337999 NMA-30water-NPT-pos-1_06549 FINAL SINGLE POINT ENERGY -248.227367056258 Magnitude (Debye) : 4.02913 C -2.547347 -2.298145 -1.123397 H -1.510364 -2.137813 -1.441178 H -3.028446 -3.042751 -1.773853 H -2.509355 -2.740421 -0.102893 C -3.033590 -0.835945 -1.175341 O -2.321910 0.150354 -1.020508 N -4.351373 -0.639168 -1.357974 H -4.826878 -1.512860 -1.555203 C -5.101770 0.416891 -0.716120 H -4.581348 1.362846 -0.729392 H -6.071269 0.526904 -1.190379 H -5.278469 0.120824 0.342032 NMA-30water-NPT-pos-1_06550 FINAL SINGLE POINT ENERGY -248.226162941622 Magnitude (Debye) : 4.06192 C -2.545439 -2.299635 -1.129375 H -1.491193 -2.125528 -1.423352 H -3.017887 -3.057936 -1.760994 H -2.507377 -2.720114 -0.096671 C -3.038096 -0.836284 -1.176560 O -2.316870 0.149327 -1.018601 N -4.355610 -0.641888 -1.357489 H -4.799127 -1.513393 -1.573424 C -5.101679 0.416947 -0.715277 H -4.576168 1.364347 -0.731472 H -6.065097 0.518335 -1.190987 H -5.287440 0.101594 0.339748 NMA-30water-NPT-pos-1_06551 FINAL SINGLE POINT ENERGY -248.225248768975 Magnitude (Debye) : 4.10468 C -2.542501 -2.300253 -1.135284 H -1.474779 -2.120434 -1.405534 H -3.008298 -3.066720 -1.747629 H -2.508256 -2.693415 -0.096865 C -3.042854 -0.836663 -1.177113 O -2.311349 0.148013 -1.016546 N -4.359707 -0.645220 -1.357463 H -4.780262 -1.517410 -1.589033 C -5.101791 0.416631 -0.713668 H -4.569410 1.364519 -0.734289 H -6.061353 0.510638 -1.194567 H -5.295309 0.085967 0.330508 NMA-30water-NPT-pos-1_06552 FINAL SINGLE POINT ENERGY -248.225008827979 Magnitude (Debye) : 4.15435 C -2.538313 -2.299694 -1.140959 H -1.463540 -2.122849 -1.388229 H -3.000283 -3.070532 -1.735571 H -2.512148 -2.661643 -0.102250 C -3.047543 -0.836936 -1.177058 O -2.305530 0.146262 -1.014347 N -4.363392 -0.648982 -1.357846 H -4.772496 -1.526777 -1.602361 C -5.102033 0.415899 -0.711428 H -4.561925 1.362057 -0.737379 H -6.060689 0.504524 -1.201329 H -5.301828 0.074613 0.315745 NMA-30water-NPT-pos-1_06553 FINAL SINGLE POINT ENERGY -248.225093346821 Magnitude (Debye) : 4.20524 C -2.532813 -2.297650 -1.146333 H -1.458188 -2.132475 -1.372320 H -2.994656 -3.071172 -1.726599 H -2.519135 -2.626777 -0.109985 C -3.051849 -0.836994 -1.176477 O -2.299594 0.143952 -1.012012 N -4.366559 -0.653214 -1.358642 H -4.775777 -1.540053 -1.612896 C -5.102411 0.414749 -0.708900 H -4.554388 1.356184 -0.740365 H -6.062422 0.500528 -1.210794 H -5.307210 0.067403 0.298750 NMA-30water-NPT-pos-1_06554 FINAL SINGLE POINT ENERGY -248.225239661368 Magnitude (Debye) : 4.25039 C -2.526139 -2.293905 -1.151439 H -1.457571 -2.148420 -1.358937 H -2.992072 -3.070134 -1.721923 H -2.529260 -2.591100 -0.116334 C -3.055495 -0.836783 -1.175485 O -2.293716 0.140995 -1.009547 N -4.369260 -0.658114 -1.359892 H -4.788283 -1.553368 -1.619435 C -5.103013 0.413195 -0.706580 H -4.547139 1.346892 -0.742957 H -6.064884 0.498993 -1.221910 H -5.312096 0.063519 0.284018 NMA-30water-NPT-pos-1_06555 FINAL SINGLE POINT ENERGY -248.225626279319 Magnitude (Debye) : 4.28369 C -2.518643 -2.288417 -1.156355 H -1.458872 -2.169350 -1.349258 H -2.992695 -3.068004 -1.721760 H -2.542543 -2.556725 -0.117969 C -3.058256 -0.836301 -1.174224 O -2.288063 0.137348 -1.006962 N -4.371635 -0.663891 -1.361636 H -4.807403 -1.562536 -1.620680 C -5.103974 0.411235 -0.704987 H -4.540124 1.334958 -0.744939 H -6.066135 0.500083 -1.233372 H -5.317323 0.061844 0.275938 NMA-30water-NPT-pos-1_06556 FINAL SINGLE POINT ENERGY -248.226758734701 Magnitude (Debye) : 4.30087 C -2.510832 -2.281335 -1.161108 H -1.458339 -2.193729 -1.344243 H -2.996085 -3.064283 -1.725284 H -2.558883 -2.525170 -0.113473 C -3.059954 -0.835603 -1.172850 O -2.282780 0.133016 -1.004267 N -4.373848 -0.670638 -1.363865 H -4.830553 -1.564779 -1.615810 C -5.105423 0.408809 -0.704493 H -4.532951 1.321716 -0.746145 H -6.064653 0.503807 -1.243974 H -5.323519 0.061588 0.277035 NMA-30water-NPT-pos-1_06557 FINAL SINGLE POINT ENERGY -248.228571867343 Magnitude (Debye) : 4.29982 C -2.503240 -2.272950 -1.165606 H -1.452684 -2.220109 -1.344340 H -3.001360 -3.057743 -1.730973 H -2.577871 -2.497229 -0.104122 C -3.060460 -0.834780 -1.171523 O -2.277981 0.128051 -1.001468 N -4.376029 -0.678279 -1.366503 H -4.855688 -1.559532 -1.604742 C -5.107445 0.405788 -0.705193 H -4.525075 1.308648 -0.746426 H -6.059790 0.510042 -1.252888 H -5.330734 0.062772 0.286701 NMA-30water-NPT-pos-1_06558 FINAL SINGLE POINT ENERGY -248.230255590470 Magnitude (Debye) : 4.28100 C -2.496260 -2.263599 -1.169658 H -1.440745 -2.247275 -1.349247 H -3.007531 -3.047055 -1.737167 H -2.598646 -2.473170 -0.093303 C -3.059693 -0.833958 -1.170387 O -2.273743 0.122551 -0.998563 N -4.378241 -0.686570 -1.369409 H -4.881577 -1.548524 -1.588128 C -5.110030 0.402020 -0.706907 H -4.516083 1.296874 -0.745641 H -6.051931 0.518582 -1.259823 H -5.338413 0.066148 0.301440 NMA-30water-NPT-pos-1_06559 FINAL SINGLE POINT ENERGY -248.230966914284 Magnitude (Debye) : 4.24782 C -2.490037 -2.253607 -1.173063 H -1.424302 -2.274144 -1.357911 H -3.013818 -3.031354 -1.742558 H -2.619929 -2.453054 -0.085032 C -3.057632 -0.833275 -1.169571 O -2.270101 0.116652 -0.995543 N -4.380460 -0.695134 -1.372399 H -4.907860 -1.535330 -1.567152 C -5.113036 0.397411 -0.709294 H -4.505948 1.286762 -0.743668 H -6.042411 0.529180 -1.265074 H -5.345698 0.072634 0.316435 NMA-30water-NPT-pos-1_06560 FINAL SINGLE POINT ENERGY -248.230584349815 Magnitude (Debye) : 4.20586 C -2.484489 -2.243261 -1.175682 H -1.407311 -2.299558 -1.368772 H -3.019857 -3.010569 -1.746486 H -2.640237 -2.436955 -0.082561 C -3.054325 -0.832875 -1.169177 O -2.267048 0.110526 -0.992391 N -4.382596 -0.703554 -1.375284 H -4.934703 -1.524301 -1.543164 C -5.116189 0.391980 -0.711995 H -4.495135 1.277850 -0.740446 H -6.033160 0.541581 -1.269395 H -5.351818 0.082750 0.327290 NMA-30water-NPT-pos-1_06561 FINAL SINGLE POINT ENERGY -248.229659641956 Magnitude (Debye) : 4.16040 C -2.479421 -2.232808 -1.177472 H -1.394183 -2.322210 -1.380156 H -3.025784 -2.985506 -1.749040 H -2.658155 -2.425059 -0.087553 C -3.049898 -0.832896 -1.169282 O -2.264538 0.104376 -0.989084 N -4.384557 -0.711491 -1.377910 H -4.961972 -1.518952 -1.517240 C -5.119142 0.385864 -0.714740 H -4.484467 1.269122 -0.736033 H -6.026103 0.555510 -1.273708 H -5.356355 0.096308 0.331180 NMA-30water-NPT-pos-1_06562 FINAL SINGLE POINT ENERGY -248.228665316338 Magnitude (Debye) : 4.11389 C -2.474647 -2.222466 -1.178493 H -1.388243 -2.340788 -1.390621 H -3.032181 -2.957700 -1.750970 H -2.672569 -2.417688 -0.099775 C -3.044554 -0.833454 -1.169936 O -2.262501 0.098422 -0.985603 N -4.386333 -0.718796 -1.380187 H -4.988296 -1.520562 -1.489970 C -5.121573 0.379293 -0.717419 H -4.474832 1.259491 -0.730649 H -6.022460 0.570597 -1.278691 H -5.359381 0.112374 0.327371 NMA-30water-NPT-pos-1_06563 FINAL SINGLE POINT ENERGY -248.227571865719 Magnitude (Debye) : 4.06557 C -2.470069 -2.212432 -1.178911 H -1.390881 -2.354188 -1.399190 H -3.039870 -2.929079 -1.753446 H -2.682832 -2.415301 -0.117148 C -3.038560 -0.834637 -1.171166 O -2.260851 0.092896 -0.981938 N -4.388029 -0.725521 -1.382081 H -5.010859 -1.528002 -1.461617 C -5.123276 0.372543 -0.720117 H -4.466886 1.248251 -0.724679 H -6.022259 0.586275 -1.284456 H -5.361491 0.129379 0.317306 NMA-30water-NPT-pos-1_06564 FINAL SINGLE POINT ENERGY -248.226195570089 Magnitude (Debye) : 4.01356 C -2.465732 -2.202907 -1.178988 H -1.401249 -2.361731 -1.405481 H -3.049569 -2.901482 -1.757669 H -2.688836 -2.418457 -0.136131 C -3.032232 -0.836482 -1.172968 O -2.259511 0.088020 -0.978087 N -4.389818 -0.731840 -1.383587 H -5.026223 -1.538861 -1.432460 C -5.124192 0.365902 -0.723104 H -4.460830 1.235350 -0.718638 H -6.024338 0.601729 -1.290518 H -5.363732 0.145360 0.304279 NMA-30water-NPT-pos-1_06565 FINAL SINGLE POINT ENERGY -248.224780869400 Magnitude (Debye) : 3.95749 C -2.461846 -2.194112 -1.179039 H -1.416318 -2.363292 -1.409772 H -3.061495 -2.876186 -1.764443 H -2.690932 -2.427717 -0.152568 C -3.025899 -0.838962 -1.175305 O -2.258414 0.083988 -0.974066 N -4.391840 -0.737940 -1.384713 H -5.031527 -1.550847 -1.402988 C -5.124384 0.359621 -0.726741 H -4.456346 1.221424 -0.713094 H -6.026844 0.615971 -1.296062 H -5.367374 0.158306 0.292520 NMA-30water-NPT-pos-1_06566 FINAL SINGLE POINT ENERGY -248.223949717990 Magnitude (Debye) : 3.89962 C -2.458788 -2.186301 -1.179351 H -1.431355 -2.359334 -1.412938 H -3.075103 -2.853685 -1.773886 H -2.689667 -2.443410 -0.163053 C -3.019876 -0.841976 -1.178097 O -2.257516 0.080953 -0.969899 N -4.394137 -0.743944 -1.385461 H -5.025356 -1.562711 -1.373846 C -5.123991 0.353876 -0.731329 H -4.452679 1.207621 -0.708566 H -6.027930 0.628015 -1.300341 H -5.373506 0.166594 0.285620 NMA-30water-NPT-pos-1_06567 FINAL SINGLE POINT ENERGY -248.224199584542 Magnitude (Debye) : 3.84368 C -2.457021 -2.179775 -1.180073 H -1.441129 -2.350734 -1.416197 H -3.089108 -2.833814 -1.785437 H -2.685430 -2.465297 -0.166332 C -3.014439 -0.845340 -1.181223 O -2.256793 0.079010 -0.965621 N -4.396616 -0.749888 -1.385842 H -5.008053 -1.574586 -1.345676 C -5.123177 0.348741 -0.736952 H -4.448873 1.195242 -0.705425 H -6.026328 0.637063 -1.302996 H -5.382571 0.169344 0.284834 NMA-30water-NPT-pos-1_06568 FINAL SINGLE POINT ENERGY -248.225314891891 Magnitude (Debye) : 3.79454 C -2.456915 -2.174883 -1.181187 H -1.441901 -2.338403 -1.420600 H -3.101801 -2.816128 -1.798134 H -2.678240 -2.492319 -0.163866 C -3.009812 -0.848799 -1.184524 O -2.256244 0.078190 -0.961276 N -4.399052 -0.755709 -1.385873 H -4.981584 -1.587903 -1.318944 C -5.122095 0.344205 -0.743408 H -4.444097 1.185305 -0.703830 H -6.021668 0.642654 -1.304228 H -5.394114 0.166513 0.288439 NMA-30water-NPT-pos-1_06569 FINAL SINGLE POINT ENERGY -248.226577743538 Magnitude (Debye) : 3.75674 C -2.458550 -2.171999 -1.182571 H -1.433324 -2.322894 -1.426507 H -3.111472 -2.800307 -1.811005 H -2.667856 -2.522671 -0.159108 C -3.006158 -0.852037 -1.187812 O -2.255882 0.078463 -0.956908 N -4.401131 -0.761290 -1.385587 H -4.948937 -1.604830 -1.293822 C -5.120829 0.340200 -0.750289 H -4.437947 1.178188 -0.703737 H -6.014546 0.644737 -1.304814 H -5.406949 0.158719 0.292664 NMA-30water-NPT-pos-1_06570 FINAL SINGLE POINT ENERGY -248.227432700122 Magnitude (Debye) : 3.73340 C -2.461641 -2.171459 -1.184092 H -1.418715 -2.304374 -1.433459 H -3.116809 -2.786424 -1.823402 H -2.654085 -2.554184 -0.156060 C -3.003578 -0.854717 -1.190889 O -2.255732 0.079745 -0.952565 N -4.402526 -0.766530 -1.385029 H -4.913140 -1.627151 -1.270235 C -5.119367 0.336643 -0.757120 H -4.430589 1.173501 -0.704952 H -6.006353 0.643658 -1.305995 H -5.419590 0.146946 0.293405 NMA-30water-NPT-pos-1_06571 FINAL SINGLE POINT ENERGY -248.227928369473 Magnitude (Debye) : 3.72481 C -2.465654 -2.173474 -1.185665 H -1.403414 -2.282960 -1.440528 H -3.117158 -2.775030 -1.835208 H -2.637042 -2.584799 -0.157983 C -3.002125 -0.856519 -1.193561 O -2.255830 0.081909 -0.948294 N -4.402982 -0.771449 -1.384245 H -4.876323 -1.654883 -1.248110 C -5.117624 0.333453 -0.763493 H -4.422688 1.170256 -0.707208 H -5.998862 0.640045 -1.309219 H -5.430697 0.132283 0.287631 NMA-30water-NPT-pos-1_06572 FINAL SINGLE POINT ENERGY -248.228365818656 Magnitude (Debye) : 3.72825 C -2.469990 -2.178059 -1.187265 H -1.392601 -2.259069 -1.446834 H -3.112601 -2.767078 -1.846878 H -2.617246 -2.612972 -0.166646 C -3.001805 -0.857196 -1.195655 O -2.256222 0.084802 -0.944145 N -4.402361 -0.776229 -1.383270 H -4.839466 -1.685598 -1.227634 C -5.115502 0.330564 -0.769161 H -4.415161 1.167252 -0.710214 H -5.993604 0.634588 -1.315753 H -5.439391 0.115723 0.274117 NMA-30water-NPT-pos-1_06573 FINAL SINGLE POINT ENERGY -248.228995255219 Magnitude (Debye) : 3.73918 C -2.474127 -2.185016 -1.188940 H -1.389812 -2.233526 -1.451891 H -3.103836 -2.763703 -1.859313 H -2.595583 -2.637930 -0.182011 C -3.002592 -0.856607 -1.197027 O -2.256959 0.088258 -0.940168 N -4.400610 -0.781171 -1.382124 H -4.802947 -1.715154 -1.209305 C -5.112967 0.327926 -0.774087 H -4.408888 1.163482 -0.713687 H -5.991218 0.627798 -1.326283 H -5.445426 0.098032 0.253653 NMA-30water-NPT-pos-1_06574 FINAL SINGLE POINT ENERGY -248.229692800692 Magnitude (Debye) : 3.75295 C -2.477708 -2.193959 -1.190817 H -1.396286 -2.207477 -1.455739 H -3.091880 -2.765894 -1.873546 H -2.573206 -2.659802 -0.202217 C -3.004421 -0.854746 -1.197570 O -2.258098 0.092111 -0.936416 N -4.397713 -0.786567 -1.380818 H -4.767312 -1.739301 -1.193754 C -5.110082 0.325503 -0.778458 H -4.404457 1.158438 -0.717346 H -5.991114 0.619872 -1.340685 H -5.449241 0.079656 0.228899 NMA-30water-NPT-pos-1_06575 FINAL SINGLE POINT ENERGY -248.230148704554 Magnitude (Debye) : 3.76640 C -2.480593 -2.204371 -1.193116 H -1.410837 -2.182188 -1.458962 H -3.077683 -2.774116 -1.890305 H -2.551376 -2.679584 -0.223881 C -3.007197 -0.851737 -1.197213 O -2.259690 0.096205 -0.932939 N -4.393660 -0.792599 -1.379369 H -4.733709 -1.755127 -1.181477 C -5.106999 0.323259 -0.782647 H -4.402023 1.152240 -0.720909 H -5.991671 0.610735 -1.358082 H -5.451876 0.060714 0.203842 NMA-30water-NPT-pos-1_06576 FINAL SINGLE POINT ENERGY -248.230184550997 Magnitude (Debye) : 3.77855 C -2.482864 -2.215692 -1.196116 H -1.430067 -2.158828 -1.462603 H -3.061824 -2.788048 -1.909616 H -2.531271 -2.698846 -0.242894 C -3.010785 -0.847818 -1.195918 O -2.261778 0.100400 -0.929780 N -4.388444 -0.799275 -1.377807 H -4.703890 -1.761888 -1.172634 C -5.103919 0.321134 -0.787093 H -4.401293 1.145585 -0.724084 H -5.990853 0.600219 -1.377170 H -5.454659 0.041148 0.182725 NMA-30water-NPT-pos-1_06577 FINAL SINGLE POINT ENERGY -248.229958168973 Magnitude (Debye) : 3.79107 C -2.484785 -2.227420 -1.200071 H -1.449058 -2.138274 -1.467967 H -3.044456 -2.806561 -1.930649 H -2.513811 -2.719081 -0.255787 C -3.015008 -0.843308 -1.193672 O -2.264389 0.104580 -0.926973 N -4.382071 -0.806408 -1.376170 H -4.680000 -1.761232 -1.166950 C -5.101052 0.319007 -0.792158 H -4.401643 1.139524 -0.726566 H -5.986895 0.588246 -1.396613 H -5.458669 0.021075 0.168530 NMA-30water-NPT-pos-1_06578 FINAL SINGLE POINT ENERGY -248.229711946768 Magnitude (Debye) : 3.80809 C -2.486669 -2.239191 -1.205097 H -1.462786 -2.121063 -1.476226 H -3.025497 -2.827958 -1.951919 H -2.499560 -2.740882 -0.261239 C -3.019640 -0.838576 -1.190489 O -2.267532 0.108653 -0.924532 N -4.374576 -0.813641 -1.374503 H -4.664261 -1.756872 -1.163757 C -5.098579 0.316689 -0.797983 H -4.402351 1.135118 -0.728043 H -5.978820 0.574944 -1.415382 H -5.464210 0.001178 0.161744 NMA-30water-NPT-pos-1_06579 FINAL SINGLE POINT ENERGY -248.229466401401 Magnitude (Debye) : 3.83512 C -2.488695 -2.250788 -1.211123 H -1.468032 -2.107560 -1.487899 H -3.004942 -2.850368 -1.971733 H -2.488760 -2.763497 -0.260718 C -3.024403 -0.834006 -1.186399 O -2.271197 0.112549 -0.922458 N -4.366049 -0.820534 -1.372844 H -4.658526 -1.753415 -1.162234 C -5.096618 0.313942 -0.804467 H -4.402915 1.133042 -0.728244 H -5.966688 0.560688 -1.432989 H -5.470689 -0.017185 0.160282 NMA-30water-NPT-pos-1_06580 FINAL SINGLE POINT ENERGY -248.228992982067 Magnitude (Debye) : 3.87670 C -2.490772 -2.262087 -1.217952 H -1.464751 -2.098260 -1.502485 H -2.983108 -2.872124 -1.988663 H -2.481416 -2.785136 -0.257723 C -3.028973 -0.829982 -1.181451 O -2.275357 0.116218 -0.920731 N -4.356679 -0.826719 -1.371198 H -4.663686 -1.754336 -1.161851 C -5.095179 0.310541 -0.811336 H -4.403296 1.133295 -0.727009 H -5.951604 0.546080 -1.449588 H -5.476990 -0.032315 0.160627 NMA-30water-NPT-pos-1_06581 FINAL SINGLE POINT ENERGY -248.227998362448 Magnitude (Debye) : 3.93342 C -2.492565 -2.272973 -1.225353 H -1.455812 -2.093901 -1.518566 H -2.960749 -2.892025 -2.001908 H -2.477376 -2.803748 -0.256244 C -3.033000 -0.826873 -1.175712 O -2.279976 0.119626 -0.919328 N -4.346804 -0.832054 -1.369529 H -4.679096 -1.760012 -1.162798 C -5.094159 0.306336 -0.818268 H -4.403978 1.135159 -0.724353 H -5.935468 0.531867 -1.465907 H -5.482030 -0.042697 0.159303 NMA-30water-NPT-pos-1_06582 FINAL SINGLE POINT ENERGY -248.226500732458 Magnitude (Debye) : 4.00018 C -2.493621 -2.283297 -1.233129 H -1.445377 -2.095277 -1.534313 H -2.939040 -2.909459 -2.011450 H -2.476372 -2.817734 -0.259417 C -3.036121 -0.825021 -1.169264 O -2.285011 0.122755 -0.918220 N -4.336904 -0.836650 -1.367758 H -4.702436 -1.767514 -1.165996 C -5.093373 0.301283 -0.824991 H -4.405787 1.137443 -0.720496 H -5.920463 0.518814 -1.482974 H -5.485187 -0.047422 0.153940 NMA-30water-NPT-pos-1_06583 FINAL SINGLE POINT ENERGY -248.224990661169 Magnitude (Debye) : 4.06735 C -2.493530 -2.292868 -1.241136 H -1.437198 -2.102913 -1.548041 H -2.919468 -2.924368 -2.018020 H -2.478054 -2.826361 -0.268759 C -3.037996 -0.824724 -1.162204 O -2.290418 0.125593 -0.917378 N -4.327555 -0.840754 -1.365800 H -4.730241 -1.772393 -1.172628 C -5.092627 0.295450 -0.831369 H -4.409559 1.138899 -0.715852 H -5.908357 0.507520 -1.501639 H -5.486512 -0.046402 0.143778 NMA-30water-NPT-pos-1_06584 FINAL SINGLE POINT ENERGY -248.224077287717 Magnitude (Debye) : 4.12407 C -2.492012 -2.301471 -1.249295 H -1.433544 -2.116838 -1.558572 H -2.903639 -2.937077 -2.022863 H -2.482024 -2.829915 -0.283896 C -3.038331 -0.826228 -1.154647 O -2.296147 0.128139 -0.916778 N -4.319323 -0.844602 -1.363602 H -4.758805 -1.770878 -1.183604 C -5.091793 0.288995 -0.837447 H -4.415822 1.138618 -0.710969 H -5.899884 0.498267 -1.522078 H -5.486782 -0.040400 0.129765 NMA-30water-NPT-pos-1_06585 FINAL SINGLE POINT ENERGY -248.224012181308 Magnitude (Debye) : 4.16175 C -2.488968 -2.308897 -1.257613 H -1.434784 -2.136518 -1.565414 H -2.893039 -2.947996 -2.027352 H -2.487890 -2.829666 -0.302644 C -3.036926 -0.829716 -1.146723 O -2.302146 0.130393 -0.916392 N -4.312670 -0.848320 -1.361149 H -4.785010 -1.761223 -1.199289 C -5.090837 0.282136 -0.843455 H -4.424581 1.136296 -0.706452 H -5.894553 0.490963 -1.543560 H -5.487410 -0.030888 0.114321 NMA-30water-NPT-pos-1_06586 FINAL SINGLE POINT ENERGY -248.224591223140 Magnitude (Debye) : 4.17687 C -2.484493 -2.314971 -1.266170 H -1.439339 -2.160912 -1.568792 H -2.888775 -2.957272 -2.032530 H -2.495332 -2.827634 -0.321481 C -3.033701 -0.835299 -1.138587 O -2.308361 0.132356 -0.916196 N -4.307869 -0.851895 -1.358460 H -4.806925 -1.744191 -1.219470 C -5.089815 0.275110 -0.849740 H -4.435249 1.132313 -0.702887 H -5.890981 0.485214 -1.564658 H -5.490167 -0.019734 0.100654 NMA-30water-NPT-pos-1_06587 FINAL SINGLE POINT ENERGY -248.225589705393 Magnitude (Debye) : 4.17210 C -2.478859 -2.319607 -1.275077 H -1.443975 -2.188646 -1.569580 H -2.891370 -2.964538 -2.038757 H -2.504155 -2.826057 -0.336559 C -3.028713 -0.843001 -1.130414 O -2.314732 0.134020 -0.916155 N -4.304947 -0.855176 -1.355574 H -4.824170 -1.722995 -1.243477 C -5.088844 0.268122 -0.856622 H -4.446750 1.127612 -0.700753 H -5.887547 0.480479 -1.583754 H -5.496653 -0.008713 0.091574 NMA-30water-NPT-pos-1_06588 FINAL SINGLE POINT ENERGY -248.226950588332 Magnitude (Debye) : 4.15547 C -2.472461 -2.322845 -1.284377 H -1.444607 -2.218285 -1.569045 H -2.900665 -2.968890 -2.045638 H -2.514272 -2.826612 -0.345199 C -3.022152 -0.852756 -1.122398 O -2.321199 0.135365 -0.916231 N -4.303684 -0.857919 -1.352528 H -4.837910 -1.702708 -1.270412 C -5.088076 0.261323 -0.864250 H -4.457773 1.123394 -0.700380 H -5.882990 0.476231 -1.599575 H -5.507670 0.000975 0.088140 NMA-30water-NPT-pos-1_06589 FINAL SINGLE POINT ENERGY -248.228710237722 Magnitude (Debye) : 4.13742 C -2.465700 -2.324863 -1.293966 H -1.437767 -2.248650 -1.568401 H -2.915857 -2.969117 -2.052247 H -2.525569 -2.829747 -0.347155 C -3.014309 -0.864393 -1.114737 O -2.327702 0.136348 -0.916375 N -4.303673 -0.859888 -1.349344 H -4.850169 -1.688801 -1.299479 C -5.087672 0.254805 -0.872506 H -4.467120 1.120684 -0.701947 H -5.876787 0.472081 -1.611566 H -5.522835 0.008894 0.089023 NMA-30water-NPT-pos-1_06590 FINAL SINGLE POINT ENERGY -248.230557383802 Magnitude (Debye) : 4.12625 C -2.458850 -2.325944 -1.303592 H -1.422334 -2.278995 -1.568318 H -2.935656 -2.964060 -2.057529 H -2.537736 -2.834623 -0.344727 C -3.005542 -0.877636 -1.107624 O -2.334185 0.136904 -0.916539 N -4.304472 -0.861021 -1.346022 H -4.862370 -1.684808 -1.330226 C -5.087771 0.248651 -0.881046 H -4.474039 1.119927 -0.705527 H -5.869274 0.467861 -1.620056 H -5.540741 0.015190 0.091094 NMA-30water-NPT-pos-1_06591 FINAL SINGLE POINT ENERGY -248.231740971867 Magnitude (Debye) : 4.12457 C -2.451968 -2.326411 -1.312943 H -1.400381 -2.308907 -1.568736 H -2.958502 -2.952963 -2.060701 H -2.550202 -2.839691 -0.341636 C -2.996233 -0.892111 -1.101230 O -2.340601 0.136943 -0.916678 N -4.305741 -0.861553 -1.342561 H -4.873945 -1.690456 -1.362430 C -5.088447 0.242967 -0.889416 H -4.478384 1.120786 -0.711147 H -5.861530 0.463635 -1.626197 H -5.559517 0.020233 0.090781 NMA-30water-NPT-pos-1_06592 FINAL SINGLE POINT ENERGY -248.231635838310 Magnitude (Debye) : 4.12936 C -2.444939 -2.326570 -1.321727 H -1.376378 -2.338029 -1.569138 H -2.982806 -2.935699 -2.061518 H -2.562221 -2.843453 -0.341531 C -2.986764 -0.907356 -1.095698 O -2.346907 0.136357 -0.916755 N -4.307276 -0.861981 -1.338987 H -4.882415 -1.702002 -1.395690 C -5.089698 0.237896 -0.897177 H -4.480552 1.122279 -0.718801 H -5.855052 0.459653 -1.631691 H -5.577412 0.024339 0.085303 NMA-30water-NPT-pos-1_06593 FINAL SINGLE POINT ENERGY -248.230615899050 Magnitude (Debye) : 4.13528 C -2.437584 -2.326671 -1.329717 H -1.355373 -2.365870 -1.569012 H -3.007152 -2.912846 -2.060366 H -2.573035 -2.844993 -0.346920 C -2.977500 -0.922842 -1.091135 O -2.353066 0.135026 -0.916747 N -4.308934 -0.862899 -1.335369 H -4.884833 -1.714412 -1.429181 C -5.091473 0.233598 -0.904014 H -4.481245 1.123142 -0.728420 H -5.851243 0.456216 -1.638313 H -5.593207 0.027645 0.073363 NMA-30water-NPT-pos-1_06594 FINAL SINGLE POINT ENERGY -248.229445440762 Magnitude (Debye) : 4.13755 C -2.429779 -2.326895 -1.336772 H -1.341363 -2.391797 -1.568181 H -3.030417 -2.885597 -2.058191 H -2.582039 -2.844226 -0.358674 C -2.968787 -0.938007 -1.087609 O -2.359040 0.132839 -0.916637 N -4.310547 -0.864828 -1.331807 H -4.879236 -1.723527 -1.461784 C -5.093717 0.230218 -0.909806 H -4.481192 1.122282 -0.739827 H -5.850833 0.453500 -1.647341 H -5.606433 0.030077 0.055353 NMA-30water-NPT-pos-1_06595 FINAL SINGLE POINT ENERGY -248.228559042642 Magnitude (Debye) : 4.13313 C -2.421511 -2.327346 -1.342848 H -1.336343 -2.415146 -1.566931 H -3.051770 -2.855557 -2.056298 H -2.588910 -2.841941 -0.375931 C -2.960940 -0.952287 -1.085158 O -2.364783 0.129701 -0.916418 N -4.311890 -0.868115 -1.328395 H -4.865362 -1.727245 -1.492419 C -5.096401 0.227863 -0.914668 H -4.480928 1.119111 -0.752698 H -5.853512 0.451423 -1.659144 H -5.617436 0.031380 0.033254 NMA-30water-NPT-pos-1_06596 FINAL SINGLE POINT ENERGY -248.227566779347 Magnitude (Debye) : 4.12038 C -2.412923 -2.328055 -1.348003 H -1.339930 -2.435359 -1.565998 H -3.070551 -2.824475 -2.056048 H -2.593683 -2.839710 -0.396295 C -2.954239 -0.965156 -1.083790 O -2.370245 0.125551 -0.916080 N -4.312686 -0.872886 -1.325196 H -4.844758 -1.725909 -1.520385 C -5.099521 0.226566 -0.918920 H -4.480668 1.113718 -0.766557 H -5.857979 0.449631 -1.673145 H -5.627294 0.031170 0.010257 NMA-30water-NPT-pos-1_06597 FINAL SINGLE POINT ENERGY -248.225981302975 Magnitude (Debye) : 4.09895 C -2.404322 -2.328993 -1.352387 H -1.349347 -2.452112 -1.566495 H -3.086085 -2.794001 -2.058546 H -2.596744 -2.839619 -0.416372 C -2.948922 -0.976165 -1.083488 O -2.375358 0.120374 -0.915608 N -4.312630 -0.879041 -1.322212 H -4.820502 -1.722198 -1.545634 C -5.103076 0.226271 -0.923007 H -4.480300 1.106829 -0.780789 H -5.862386 0.447613 -1.688149 H -5.637484 0.029064 -0.009993 NMA-30water-NPT-pos-1_06598 FINAL SINGLE POINT ENERGY -248.224040418262 Magnitude (Debye) : 4.07052 C -2.396164 -2.330098 -1.356181 H -1.359890 -2.465386 -1.569761 H -3.097553 -2.765539 -2.064428 H -2.598687 -2.843756 -0.432743 C -2.945170 -0.984976 -1.084215 O -2.380041 0.114204 -0.914976 N -4.311441 -0.886301 -1.319380 H -4.796528 -1.720364 -1.568825 C -5.107053 0.226814 -0.927358 H -4.479475 1.099607 -0.794691 H -5.864933 0.444866 -1.702840 H -5.649265 0.024875 -0.024533 NMA-30water-NPT-pos-1_06599 FINAL SINGLE POINT ENERGY -248.222819043579 Magnitude (Debye) : 4.03879 C -2.388978 -2.331324 -1.359519 H -1.366201 -2.475404 -1.577073 H -3.104006 -2.740244 -2.073812 H -2.600004 -2.853510 -0.443228 C -2.943101 -0.991399 -1.085915 O -2.384199 0.107134 -0.914153 N -4.308943 -0.894331 -1.316604 H -4.776427 -1.724463 -1.590950 C -5.111436 0.227937 -0.932245 H -4.477817 1.093282 -0.807537 H -5.864356 0.441036 -1.716209 H -5.662977 0.018831 -0.032217 NMA-30water-NPT-pos-1_06600 FINAL SINGLE POINT ENERGY -248.223053299844 Magnitude (Debye) : 4.00817 C -2.383193 -2.332691 -1.362437 H -1.364413 -2.482372 -1.589178 H -3.104534 -2.719073 -2.086427 H -2.600776 -2.868989 -0.447836 C -2.942772 -0.995410 -1.088517 O -2.387725 0.099313 -0.913105 N -4.305165 -0.902919 -1.313823 H -4.762061 -1.736024 -1.612515 C -5.116205 0.229313 -0.937721 H -4.475165 1.088751 -0.818663 H -5.860212 0.436006 -1.727843 H -5.677716 0.011670 -0.034149 NMA-30water-NPT-pos-1_06601 FINAL SINGLE POINT ENERGY -248.224119138229 Magnitude (Debye) : 3.98252 C -2.378969 -2.334312 -1.364887 H -1.354132 -2.486147 -1.605836 H -3.098495 -2.702840 -2.101807 H -2.600559 -2.888946 -0.448729 C -2.944174 -0.997162 -1.091944 O -2.390502 0.090942 -0.911797 N -4.300363 -0.912054 -1.311058 H -4.753017 -1.752946 -1.632875 C -5.121298 0.230603 -0.943639 H -4.471774 1.086251 -0.827546 H -5.852953 0.429915 -1.738047 H -5.691664 0.004498 -0.033082 NMA-30water-NPT-pos-1_06602 FINAL SINGLE POINT ENERGY -248.225019193415 Magnitude (Debye) : 3.96537 C -2.376147 -2.336360 -1.366815 H -1.338630 -2.486145 -1.625716 H -3.085706 -2.692213 -2.119460 H -2.598585 -2.911259 -0.449235 C -2.947239 -0.996977 -1.096116 O -2.392414 0.082273 -0.910200 N -4.294964 -0.921859 -1.308405 H -4.747382 -1.770773 -1.650413 C -5.126571 0.231500 -0.949747 H -4.468354 1.085295 -0.833868 H -5.843792 0.423118 -1.747799 H -5.702812 -0.001519 -0.032246 NMA-30water-NPT-pos-1_06603 FINAL SINGLE POINT ENERGY -248.225586845500 Magnitude (Debye) : 3.96008 C -2.374363 -2.338994 -1.368221 H -1.323042 -2.481599 -1.646761 H -3.066513 -2.687651 -2.138945 H -2.594093 -2.933640 -0.452582 C -2.951836 -0.995311 -1.100961 O -2.393347 0.073589 -0.908290 N -4.289452 -0.932426 -1.305982 H -4.743023 -1.785062 -1.663335 C -5.131789 0.231758 -0.955787 H -4.465914 1.084881 -0.837543 H -5.834369 0.416092 -1.758479 H -5.709647 -0.005461 -0.034304 NMA-30water-NPT-pos-1_06604 FINAL SINGLE POINT ENERGY -248.226427865749 Magnitude (Debye) : 3.96889 C -2.373219 -2.342300 -1.369191 H -1.312139 -2.471907 -1.666755 H -3.041749 -2.689346 -2.159842 H -2.586604 -2.954239 -0.460982 C -2.957773 -0.992716 -1.106411 O -2.393206 0.065184 -0.906049 N -4.284301 -0.943713 -1.303869 H -4.738506 -1.793131 -1.670447 C -5.136674 0.231199 -0.961582 H -4.465468 1.083870 -0.838717 H -5.826232 0.409284 -1.771378 H -5.711566 -0.006859 -0.040725 NMA-30water-NPT-pos-1_06605 FINAL SINGLE POINT ENERGY -248.227857844778 Magnitude (Debye) : 3.99203 C -2.372397 -2.346254 -1.369905 H -1.308895 -2.456825 -1.683764 H -3.012587 -2.697157 -2.181665 H -2.576062 -2.972016 -0.475152 C -2.964797 -0.989774 -1.112407 O -2.391926 0.057330 -0.903465 N -4.279928 -0.955498 -1.302084 H -4.733499 -1.794781 -1.671579 C -5.140962 0.229705 -0.967110 H -4.467721 1.081379 -0.837731 H -5.820295 0.402969 -1.787110 H -5.709043 -0.005790 -0.051513 NMA-30water-NPT-pos-1_06606 FINAL SINGLE POINT ENERGY -248.229330448642 Magnitude (Debye) : 4.02811 C -2.371715 -2.350720 -1.370633 H -1.313937 -2.436487 -1.696412 H -2.980371 -2.710585 -2.203743 H -2.562847 -2.986939 -0.494195 C -2.972583 -0.987037 -1.118889 O -2.389485 0.050248 -0.900534 N -4.276664 -0.967391 -1.300572 H -4.728867 -1.792327 -1.667706 C -5.144451 0.227207 -0.972538 H -4.472836 1.077051 -0.835075 H -5.816522 0.397170 -1.805219 H -5.703605 -0.002876 -0.065200 NMA-30water-NPT-pos-1_06607 FINAL SINGLE POINT ENERGY -248.229937485485 Magnitude (Debye) : 4.07598 C -2.371143 -2.355467 -1.371719 H -1.325516 -2.411314 -1.704012 H -2.946467 -2.728791 -2.225164 H -2.547699 -2.999972 -0.515757 C -2.980743 -0.984960 -1.125786 O -2.385915 0.044068 -0.897260 N -4.274750 -0.978875 -1.299217 H -4.726456 -1.790033 -1.660747 C -5.147010 0.223666 -0.978191 H -4.480342 1.071154 -0.831315 H -5.814034 0.391688 -1.824248 H -5.697579 0.000828 -0.079171 NMA-30water-NPT-pos-1_06608 FINAL SINGLE POINT ENERGY -248.229639853595 Magnitude (Debye) : 4.13491 C -2.370786 -2.360204 -1.373530 H -1.339833 -2.381875 -1.706606 H -2.912180 -2.750671 -2.244828 H -2.531550 -3.012811 -0.536540 C -2.988834 -0.983866 -1.133010 O -2.381312 0.038820 -0.893665 N -4.274362 -0.989418 -1.297886 H -4.728381 -1.792651 -1.652906 C -5.148586 0.219056 -0.984452 H -4.489216 1.064488 -0.827034 H -5.811565 0.386218 -1.842251 H -5.693557 0.004100 -0.090446 NMA-30water-NPT-pos-1_06609 FINAL SINGLE POINT ENERGY -248.229307689644 Magnitude (Debye) : 4.20348 C -2.370845 -2.364652 -1.376380 H -1.351892 -2.348738 -1.704816 H -2.878699 -2.774989 -2.261634 H -2.515259 -3.027207 -0.553270 C -2.996394 -0.983928 -1.140445 O -2.375835 0.034426 -0.889792 N -4.275674 -0.998639 -1.296504 H -4.735794 -1.803133 -1.645615 C -5.149202 0.213340 -0.991610 H -4.498137 1.058103 -0.822770 H -5.807996 0.380483 -1.857451 H -5.693568 0.005916 -0.096923 NMA-30water-NPT-pos-1_06610 FINAL SINGLE POINT ENERGY -248.229678790527 Magnitude (Debye) : 4.27613 C -2.371509 -2.368623 -1.380440 H -1.357065 -2.312409 -1.699432 H -2.847053 -2.800505 -2.274699 H -2.499349 -3.044005 -0.563909 C -3.002992 -0.985181 -1.147954 O -2.369693 0.030721 -0.885704 N -4.278903 -1.006442 -1.295106 H -4.747875 -1.820880 -1.638769 C -5.148963 0.206478 -0.999723 H -4.505860 1.052877 -0.818999 H -5.802753 0.374332 -1.868776 H -5.698335 0.005776 -0.098493 NMA-30water-NPT-pos-1_06611 FINAL SINGLE POINT ENERGY -248.230602054021 Magnitude (Debye) : 4.34395 C -2.372814 -2.372073 -1.385711 H -1.353074 -2.273476 -1.690839 H -2.818057 -2.826091 -2.283566 H -2.483898 -3.062419 -0.568466 C -3.008287 -0.987555 -1.155388 O -2.363135 0.027479 -0.881489 N -4.284256 -1.012985 -1.293810 H -4.762072 -1.842185 -1.630995 C -5.148030 0.198447 -1.008574 H -4.511576 1.049101 -0.816162 H -5.795980 0.367794 -1.876144 H -5.707091 0.003763 -0.097246 NMA-30water-NPT-pos-1_06612 FINAL SINGLE POINT ENERGY -248.231453987350 Magnitude (Debye) : 4.39698 C -2.374535 -2.375060 -1.392044 H -1.341177 -2.232954 -1.678757 H -2.792280 -2.850805 -2.288322 H -2.468687 -3.080105 -0.568800 C -3.012076 -0.990905 -1.162595 O -2.356424 0.024444 -0.877243 N -4.291815 -1.018536 -1.292750 H -4.775387 -1.862385 -1.620664 C -5.146566 0.189286 -1.017746 H -4.515089 1.046266 -0.814696 H -5.788515 0.361081 -1.880484 H -5.718086 0.000328 -0.096544 NMA-30water-NPT-pos-1_06613 FINAL SINGLE POINT ENERGY -248.231923821477 Magnitude (Debye) : 4.42804 C -2.376229 -2.377652 -1.399194 H -1.325547 -2.192519 -1.662585 H -2.770059 -2.873944 -2.289627 H -2.453484 -3.094015 -0.567613 C -3.014330 -0.995042 -1.169435 O -2.349828 0.021360 -0.873071 N -4.301435 -1.023339 -1.292014 H -4.785598 -1.877861 -1.606729 C -5.144702 0.179109 -1.026754 H -4.516735 1.043194 -0.815038 H -5.781661 0.354547 -1.883484 H -5.729378 -0.004001 -0.099690 NMA-30water-NPT-pos-1_06614 FINAL SINGLE POINT ENERGY -248.232240966628 Magnitude (Debye) : 4.43439 C -2.377378 -2.379859 -1.406874 H -1.311350 -2.154388 -1.642031 H -2.751542 -2.895063 -2.288632 H -2.438268 -3.101417 -0.567342 C -3.015196 -0.999767 -1.175794 O -2.343596 0.017990 -0.869074 N -4.312725 -1.027543 -1.291625 H -4.791862 -1.887040 -1.589052 C -5.142548 0.168107 -1.035171 H -4.517103 1.038440 -0.817570 H -5.776772 0.348587 -1.887062 H -5.739463 -0.008822 -0.108920 NMA-30water-NPT-pos-1_06615 FINAL SINGLE POINT ENERGY -248.232672404661 Magnitude (Debye) : 4.41816 C -2.377535 -2.381603 -1.414790 H -1.302901 -2.120894 -1.617527 H -2.736716 -2.913935 -2.286758 H -2.423308 -3.100622 -0.569449 C -3.014970 -1.004882 -1.181585 O -2.337957 0.014130 -0.865342 N -4.325074 -1.031190 -1.291552 H -4.794812 -1.890671 -1.568378 C -5.140230 0.156528 -1.042739 H -4.516723 1.030770 -0.822533 H -5.774728 0.343502 -1.892690 H -5.747635 -0.013945 -0.124900 NMA-30water-NPT-pos-1_06616 FINAL SINGLE POINT ENERGY -248.233086592871 Magnitude (Debye) : 4.38597 C -2.376411 -2.382744 -1.422692 H -1.302567 -2.094017 -1.590278 H -2.725399 -2.930428 -2.285375 H -2.409138 -3.091317 -0.574112 C -3.014038 -1.010205 -1.186753 O -2.333096 0.009615 -0.861947 N -4.337712 -1.034232 -1.291720 H -4.796316 -1.891608 -1.546098 C -5.137918 0.144661 -1.049423 H -4.515831 1.019549 -0.829942 H -5.775531 0.339364 -1.900854 H -5.754115 -0.019392 -0.146635 NMA-30water-NPT-pos-1_06617 FINAL SINGLE POINT ENERGY -248.233053145549 Magnitude (Debye) : 4.34736 C -2.373921 -2.383110 -1.430413 H -1.310301 -2.075016 -1.562095 H -2.717218 -2.944353 -2.285457 H -2.396491 -3.074610 -0.580203 C -3.012828 -1.015573 -1.191270 O -2.329160 0.004323 -0.858943 N -4.349814 -1.036588 -1.292055 H -4.798852 -1.893934 -1.523812 C -5.135833 0.132816 -1.055409 H -4.514287 1.004933 -0.839547 H -5.778247 0.335974 -1.910963 H -5.760013 -0.025353 -0.171669 NMA-30water-NPT-pos-1_06618 FINAL SINGLE POINT ENERGY -248.232294473395 Magnitude (Debye) : 4.31154 C -2.370199 -2.382549 -1.437896 H -1.323560 -2.064185 -1.535151 H -2.711601 -2.955351 -2.287363 H -2.386234 -3.052810 -0.585515 C -3.011754 -1.020849 -1.195136 O -2.326249 -0.001821 -0.856363 N -4.360620 -1.038271 -1.292518 H -4.804457 -1.901158 -1.502747 C -5.134229 0.121306 -1.061029 H -4.511632 0.987856 -0.850830 H -5.781346 0.332930 -1.921747 H -5.767073 -0.032087 -0.196615 NMA-30water-NPT-pos-1_06619 FINAL SINGLE POINT ENERGY -248.230869230054 Magnitude (Debye) : 4.28372 C -2.365585 -2.380978 -1.445167 H -1.337574 -2.060768 -1.511684 H -2.707831 -2.962924 -2.290830 H -2.379280 -3.028897 -0.587332 C -3.011188 -1.025920 -1.198370 O -2.324427 -0.008846 -0.854228 N -4.369553 -1.039519 -1.293145 H -4.813649 -1.914157 -1.483303 C -5.133372 0.110427 -1.066639 H -4.507270 0.969797 -0.863059 H -5.783236 0.329771 -1.931864 H -5.777095 -0.039769 -0.218070 NMA-30water-NPT-pos-1_06620 FINAL SINGLE POINT ENERGY -248.229384799885 Magnitude (Debye) : 4.26363 C -2.360559 -2.378423 -1.452270 H -1.346300 -2.063184 -1.493659 H -2.705161 -2.966578 -2.295179 H -2.376489 -3.005665 -0.583407 C -3.011426 -1.030707 -1.201013 O -2.323724 -0.016738 -0.852544 N -4.376271 -1.040816 -1.294026 H -4.825149 -1.930524 -1.465126 C -5.133529 0.100436 -1.072483 H -4.500752 0.952368 -0.875384 H -5.782728 0.326117 -1.940405 H -5.791113 -0.048326 -0.233757 NMA-30water-NPT-pos-1_06621 FINAL SINGLE POINT ENERGY -248.228679401508 Magnitude (Debye) : 4.24763 C -2.355580 -2.375014 -1.459172 H -1.344413 -2.069680 -1.482454 H -2.702951 -2.966050 -2.299640 H -2.378518 -2.984833 -0.573089 C -3.012670 -1.035160 -1.203120 O -2.324142 -0.025436 -0.851306 N -4.380624 -1.042754 -1.295264 H -4.836650 -1.946001 -1.447637 C -5.134954 0.091543 -1.078598 H -4.492076 0.936836 -0.886958 H -5.779312 0.321763 -1.947161 H -5.808736 -0.057343 -0.243312 NMA-30water-NPT-pos-1_06622 FINAL SINGLE POINT ENERGY -248.229232072842 Magnitude (Debye) : 4.23222 C -2.350893 -2.370933 -1.465700 H -1.329842 -2.079198 -1.478724 H -2.700798 -2.961493 -2.303671 H -2.385645 -2.966647 -0.557913 C -3.015012 -1.039266 -1.204760 O -2.325662 -0.034839 -0.850492 N -4.382600 -1.045849 -1.296931 H -4.845900 -1.956652 -1.430510 C -5.137839 0.083910 -1.084820 H -4.481906 0.923761 -0.897052 H -5.773225 0.316719 -1.952679 H -5.828129 -0.066126 -0.248221 NMA-30water-NPT-pos-1_06623 FINAL SINGLE POINT ENERGY -248.230549217449 Magnitude (Debye) : 4.21643 C -2.346421 -2.366339 -1.471558 H -1.305064 -2.091762 -1.482471 H -2.698603 -2.953536 -2.307157 H -2.397643 -2.950234 -0.541164 C -3.018440 -1.043051 -1.206017 O -2.328247 -0.044809 -0.850067 N -4.382286 -1.050402 -1.299047 H -4.851452 -1.960370 -1.413842 C -5.142257 0.077636 -1.090857 H -4.471563 0.912932 -0.905136 H -5.765359 0.311193 -1.958138 H -5.846689 -0.073900 -0.250974 NMA-30water-NPT-pos-1_06624 FINAL SINGLE POINT ENERGY -248.231829117635 Magnitude (Debye) : 4.20199 C -2.341859 -2.361357 -1.476421 H -1.275926 -2.107995 -1.493175 H -2.696561 -2.943197 -2.310394 H -2.413774 -2.934394 -0.526727 C -3.022842 -1.046577 -1.206986 O -2.331844 -0.055168 -0.849977 N -4.379844 -1.056438 -1.301585 H -4.852997 -1.957485 -1.398090 C -5.148122 0.072744 -1.096395 H -4.462778 0.903623 -0.910900 H -5.756996 0.305519 -1.965059 H -5.861925 -0.080025 -0.254076 NMA-30water-NPT-pos-1_06625 FINAL SINGLE POINT ENERGY -248.232723339225 Magnitude (Debye) : 4.19234 C -2.336865 -2.356097 -1.480036 H -1.249070 -2.128330 -1.509882 H -2.695064 -2.931636 -2.313870 H -2.432911 -2.918285 -0.517913 C -3.028017 -1.049937 -1.207771 O -2.336380 -0.065709 -0.850150 N -4.375498 -1.063709 -1.304481 H -4.851412 -1.950743 -1.383928 C -5.155195 0.069177 -1.101199 H -4.457293 0.895010 -0.914224 H -5.749408 0.300022 -1.974834 H -5.872138 -0.084143 -0.259329 NMA-30water-NPT-pos-1_06626 FINAL SINGLE POINT ENERGY -248.233222143400 Magnitude (Debye) : 4.19145 C -2.331217 -2.350689 -1.482311 H -1.229816 -2.152511 -1.531285 H -2.694551 -2.919864 -2.317943 H -2.453730 -2.901805 -0.516700 C -3.033686 -1.053245 -1.208477 O -2.341759 -0.076199 -0.850498 N -4.369534 -1.071760 -1.307654 H -4.848517 -1.944644 -1.372075 C -5.163140 0.066792 -1.105184 H -4.456470 0.886572 -0.915130 H -5.743425 0.294860 -1.988172 H -5.876800 -0.086247 -0.267448 NMA-30water-NPT-pos-1_06627 FINAL SINGLE POINT ENERGY -248.233392818577 Magnitude (Debye) : 4.20226 C -2.324889 -2.345295 -1.483348 H -1.221068 -2.179537 -1.555856 H -2.695369 -2.908503 -2.322556 H -2.474903 -2.885699 -0.523388 C -3.039504 -1.056619 -1.209208 O -2.347869 -0.086386 -0.850922 N -4.362330 -1.080064 -1.311028 H -4.846348 -1.943895 -1.363121 C -5.171580 0.065386 -1.108460 H -4.461001 0.878346 -0.913739 H -5.739173 0.289925 -2.004690 H -5.876689 -0.086699 -0.277926 NMA-30water-NPT-pos-1_06628 FINAL SINGLE POINT ENERGY -248.232827863237 Magnitude (Debye) : 4.22445 C -2.318067 -2.340107 -1.483444 H -1.222947 -2.207816 -1.582016 H -2.697717 -2.897733 -2.327180 H -2.495274 -2.871502 -0.536581 C -3.045071 -1.060176 -1.210056 O -2.354585 -0.096008 -0.851319 N -4.354411 -1.088213 -1.314552 H -4.845997 -1.951183 -1.357412 C -5.180146 0.064712 -1.111327 H -4.470776 0.870988 -0.910218 H -5.736134 0.284861 -2.022921 H -5.873809 -0.086198 -0.289107 NMA-30water-NPT-pos-1_06629 FINAL SINGLE POINT ENERGY -248.230833744418 Magnitude (Debye) : 4.25303 C -2.311132 -2.335328 -1.483036 H -1.232814 -2.235441 -1.608333 H -2.701672 -2.887404 -2.330989 H -2.513979 -2.861320 -0.553475 C -3.049956 -1.064014 -1.211096 O -2.361781 -0.104800 -0.851592 N -4.346477 -1.096041 -1.318199 H -4.846794 -1.965739 -1.355071 C -5.188504 0.064490 -1.114203 H -4.484926 0.865652 -0.904766 H -5.733479 0.279205 -2.040741 H -5.870986 -0.085688 -0.298588 NMA-30water-NPT-pos-1_06630 FINAL SINGLE POINT ENERGY -248.227523567583 Magnitude (Debye) : 4.27956 C -2.304612 -2.331152 -1.482593 H -1.245747 -2.260502 -1.633714 H -2.707272 -2.877266 -2.333197 H -2.530450 -2.857406 -0.570572 C -3.053725 -1.068207 -1.212376 O -2.369333 -0.112507 -0.851651 N -4.339325 -1.103593 -1.321963 H -4.846668 -1.984016 -1.356110 C -5.196379 0.064423 -1.117493 H -4.502066 0.863675 -0.897601 H -5.730486 0.272566 -2.056035 H -5.871051 -0.086169 -0.304071 NMA-30water-NPT-pos-1_06631 FINAL SINGLE POINT ENERGY -248.224142150209 Magnitude (Debye) : 4.29514 C -2.299089 -2.327769 -1.482500 H -1.255809 -2.281430 -1.657486 H -2.714582 -2.867183 -2.333386 H -2.544254 -2.861513 -0.584799 C -3.055994 -1.072799 -1.213916 O -2.377126 -0.118898 -0.851419 N -4.333714 -1.110985 -1.325845 H -4.843354 -2.001757 -1.360506 C -5.203587 0.064215 -1.121446 H -4.520730 0.866107 -0.888998 H -5.726867 0.264767 -2.067304 H -5.875802 -0.088436 -0.304501 NMA-30water-NPT-pos-1_06632 FINAL SINGLE POINT ENERGY -248.222247066415 Magnitude (Debye) : 4.29322 C -2.295034 -2.325380 -1.482963 H -1.258246 -2.297225 -1.679207 H -2.723702 -2.857265 -2.331680 H -2.554789 -2.874215 -0.594647 C -3.056487 -1.077798 -1.215706 O -2.385062 -0.123773 -0.850832 N -4.330221 -1.118279 -1.329845 H -4.835473 -2.015766 -1.368207 C -5.210054 0.063593 -1.126043 H -4.539844 0.873215 -0.879361 H -5.722923 0.255906 -2.074056 H -5.885302 -0.092869 -0.300824 NMA-30water-NPT-pos-1_06633 FINAL SINGLE POINT ENERGY -248.222166006554 Magnitude (Debye) : 4.27161 C -2.292643 -2.324218 -1.484006 H -1.251714 -2.307476 -1.698277 H -2.734697 -2.847874 -2.328735 H -2.561094 -2.894564 -0.600641 C -3.055096 -1.083180 -1.217713 O -2.393060 -0.126982 -0.849845 N -4.329155 -1.125423 -1.333957 H -4.823024 -2.024740 -1.379103 C -5.215777 0.062341 -1.131006 H -4.559014 0.884190 -0.869288 H -5.719519 0.246353 -2.076934 H -5.898012 -0.099415 -0.295746 NMA-30water-NPT-pos-1_06634 FINAL SINGLE POINT ENERGY -248.223120662230 Magnitude (Debye) : 4.23341 C -2.291785 -2.324535 -1.485537 H -1.238819 -2.312201 -1.713713 H -2.747497 -2.839527 -2.325545 H -2.561969 -2.920325 -0.604831 C -3.051905 -1.088885 -1.219879 O -2.401053 -0.128426 -0.848424 N -4.330511 -1.132232 -1.338158 H -4.807396 -2.029425 -1.393034 C -5.220762 0.060313 -1.135898 H -4.578457 0.897239 -0.859568 H -5.717894 0.236676 -2.077524 H -5.911623 -0.107739 -0.292652 NMA-30water-NPT-pos-1_06635 FINAL SINGLE POINT ENERGY -248.224409979461 Magnitude (Debye) : 4.18582 C -2.292100 -2.326567 -1.487438 H -1.224538 -2.311695 -1.724383 H -2.761804 -2.832736 -2.323159 H -2.556350 -2.948640 -0.609742 C -3.047185 -1.094811 -1.222129 O -2.408985 -0.128078 -0.846555 N -4.333993 -1.138410 -1.342407 H -4.791057 -2.032325 -1.409841 C -5.225001 0.057433 -1.140269 H -4.598646 0.910061 -0.851085 H -5.719319 0.227503 -2.077826 H -5.923982 -0.117446 -0.294431 NMA-30water-NPT-pos-1_06636 FINAL SINGLE POINT ENERGY -248.226111927728 Magnitude (Debye) : 4.13848 C -2.293179 -2.330488 -1.489617 H -1.213949 -2.306463 -1.729478 H -2.777040 -2.827863 -2.322396 H -2.543662 -2.976738 -0.617428 C -3.041351 -1.100811 -1.224368 O -2.416823 -0.125977 -0.844243 N -4.339099 -1.143627 -1.346647 H -4.776892 -2.036789 -1.429422 C -5.228493 0.053671 -1.143805 H -4.619896 0.920458 -0.844640 H -5.724664 0.219359 -2.079478 H -5.933718 -0.128245 -0.302710 NMA-30water-NPT-pos-1_06637 FINAL SINGLE POINT ENERGY -248.228541010212 Magnitude (Debye) : 4.09950 C -2.294686 -2.336379 -1.492044 H -1.210630 -2.297180 -1.728858 H -2.792341 -2.825023 -2.323657 H -2.524012 -3.002490 -0.628915 C -3.034915 -1.106698 -1.226491 O -2.424552 -0.122238 -0.841518 N -4.345256 -1.147640 -1.350822 H -4.767236 -2.045350 -1.451687 C -5.231282 0.049025 -1.146424 H -4.642064 0.926873 -0.840788 H -5.734026 0.212520 -2.083046 H -5.940545 -0.140057 -0.317546 NMA-30water-NPT-pos-1_06638 FINAL SINGLE POINT ENERGY -248.231294860120 Magnitude (Debye) : 4.07338 C -2.296424 -2.344206 -1.494748 H -1.215914 -2.284619 -1.723164 H -2.806626 -2.824078 -2.326882 H -2.498197 -3.024733 -0.643989 C -3.028411 -1.112251 -1.228377 O -2.432181 -0.117041 -0.838439 N -4.351935 -1.150421 -1.354895 H -4.763030 -2.058018 -1.476378 C -5.233470 0.043503 -1.148305 H -4.664438 0.928708 -0.839712 H -5.746611 0.206966 -2.087804 H -5.945304 -0.153052 -0.337450 NMA-30water-NPT-pos-1_06639 FINAL SINGLE POINT ENERGY -248.233371837181 Magnitude (Debye) : 4.05978 C -2.298353 -2.353799 -1.497810 H -1.228707 -2.269534 -1.713783 H -2.818733 -2.824725 -2.331673 H -2.467597 -3.043416 -0.661223 C -3.022355 -1.117236 -1.229899 O -2.439737 -0.110621 -0.835088 N -4.358701 -1.152183 -1.358869 H -4.763729 -2.071935 -1.502886 C -5.235199 0.037111 -1.149827 H -4.685795 0.926392 -0.841170 H -5.760956 0.202454 -2.092153 H -5.949763 -0.167626 -0.359714 NMA-30water-NPT-pos-1_06640 FINAL SINGLE POINT ENERGY -248.234100116553 Magnitude (Debye) : 4.05604 C -2.300580 -2.364863 -1.501328 H -1.245708 -2.252534 -1.702689 H -2.827610 -2.826647 -2.337515 H -2.433978 -3.059520 -0.678227 C -3.017203 -1.121422 -1.230927 O -2.447261 -0.103253 -0.831566 N -4.365196 -1.153272 -1.362777 H -4.767968 -2.082770 -1.530272 C -5.236636 0.029845 -1.151449 H -4.704615 0.921180 -0.844537 H -5.775367 0.198640 -2.094387 H -5.956114 -0.184275 -0.381075 NMA-30water-NPT-pos-1_06641 FINAL SINGLE POINT ENERGY -248.233910223453 Magnitude (Debye) : 4.05903 C -2.303309 -2.377010 -1.505386 H -1.262215 -2.233994 -1.692156 H -2.832513 -2.829663 -2.344010 H -2.399225 -3.074659 -0.692218 C -3.013340 -1.124619 -1.231342 O -2.454806 -0.095234 -0.827984 N -4.371117 -1.154034 -1.366674 H -4.774345 -2.086609 -1.557486 C -5.237977 0.021696 -1.153558 H -4.719439 0.914699 -0.848932 H -5.788372 0.195197 -2.093385 H -5.966107 -0.203335 -0.398715 NMA-30water-NPT-pos-1_06642 FINAL SINGLE POINT ENERGY -248.233791871063 Magnitude (Debye) : 4.06634 C -2.306725 -2.389807 -1.509996 H -1.273746 -2.214136 -1.684307 H -2.833140 -2.833828 -2.351042 H -2.365051 -3.090321 -0.700912 C -3.011067 -1.126693 -1.231047 O -2.462428 -0.086864 -0.824452 N -4.376189 -1.154710 -1.370608 H -4.781882 -2.081240 -1.583652 C -5.239460 0.012669 -1.156342 H -4.729273 0.908293 -0.853426 H -5.799025 0.191897 -2.088989 H -5.980136 -0.224682 -0.411222 NMA-30water-NPT-pos-1_06643 FINAL SINGLE POINT ENERGY -248.234126884103 Magnitude (Debye) : 4.07681 C -2.310837 -2.402835 -1.515054 H -1.278051 -2.193353 -1.680650 H -2.829678 -2.839435 -2.358826 H -2.332807 -3.107014 -0.703463 C -3.010588 -1.127591 -1.229978 O -2.470179 -0.078428 -0.821064 N -4.380161 -1.155390 -1.374599 H -4.790201 -2.066710 -1.608313 C -5.241339 0.002807 -1.159736 H -4.733904 0.902428 -0.857270 H -5.807028 0.188651 -2.082071 H -5.996841 -0.247576 -0.418919 NMA-30water-NPT-pos-1_06644 FINAL SINGLE POINT ENERGY -248.234321447750 Magnitude (Debye) : 4.09112 C -2.315393 -2.415700 -1.520330 H -1.276207 -2.172608 -1.681852 H -2.822725 -2.846921 -2.367807 H -2.303503 -3.123841 -0.700879 C -3.012013 -1.127337 -1.228111 O -2.478100 -0.070184 -0.817899 N -4.382801 -1.156010 -1.378633 H -4.799567 -2.045380 -1.631591 C -5.243835 -0.007776 -1.163469 H -4.733980 0.896479 -0.860024 H -5.812700 0.185516 -2.074342 H -6.013577 -0.270794 -0.423377 NMA-30water-NPT-pos-1_06645 FINAL SINGLE POINT ENERGY -248.233722489128 Magnitude (Debye) : 4.11187 C -2.319946 -2.428038 -1.525517 H -1.271859 -2.153492 -1.687856 H -2.813114 -2.856685 -2.378400 H -2.277948 -3.138846 -0.695584 C -3.015355 -1.126027 -1.225467 O -2.486217 -0.062355 -0.815011 N -4.383912 -1.156386 -1.382654 H -4.810775 -2.021458 -1.654213 C -5.247083 -0.018898 -1.167173 H -4.730807 0.889028 -0.861554 H -5.816782 0.182659 -2.067951 H -6.027402 -0.292975 -0.426520 NMA-30water-NPT-pos-1_06646 FINAL SINGLE POINT ENERGY -248.232606033525 Magnitude (Debye) : 4.14243 C -2.324023 -2.439510 -1.530321 H -1.269334 -2.137870 -1.698183 H -2.801675 -2.868877 -2.390640 H -2.256842 -3.149858 -0.690437 C -3.020542 -1.123814 -1.222106 O -2.494550 -0.055119 -0.812438 N -4.383383 -1.156312 -1.386599 H -4.824707 -1.999699 -1.677251 C -5.251124 -0.030327 -1.170504 H -4.725981 0.878509 -0.861921 H -5.820113 0.180257 -2.064899 H -6.036004 -0.312971 -0.429885 NMA-30water-NPT-pos-1_06647 FINAL SINGLE POINT ENERGY -248.231786767011 Magnitude (Debye) : 4.18458 C -2.327279 -2.449807 -1.534547 H -1.271998 -2.127359 -1.712184 H -2.789067 -2.883222 -2.403888 H -2.240759 -3.155292 -0.687769 C -3.027422 -1.120884 -1.218127 O -2.503106 -0.048608 -0.810200 N -4.381250 -1.155706 -1.390439 H -4.841466 -1.983375 -1.701479 C -5.255924 -0.041810 -1.173241 H -4.721010 0.863854 -0.861228 H -5.823233 0.178370 -2.066410 H -6.038248 -0.330080 -0.434223 NMA-30water-NPT-pos-1_06648 FINAL SINGLE POINT ENERGY -248.231355107359 Magnitude (Debye) : 4.23633 C -2.329562 -2.458657 -1.538145 H -1.281384 -2.122922 -1.729190 H -2.775752 -2.899002 -2.416802 H -2.230056 -3.154617 -0.688765 C -3.035752 -1.117439 -1.213650 O -2.511886 -0.042911 -0.808306 N -4.377753 -1.154707 -1.394229 H -4.859576 -1.972818 -1.726690 C -5.261400 -0.053103 -1.175344 H -4.717024 0.844918 -0.859514 H -5.826112 0.176825 -2.072497 H -6.034396 -0.344162 -0.439370 NMA-30water-NPT-pos-1_06649 FINAL SINGLE POINT ENERGY -248.230670301396 Magnitude (Debye) : 4.29216 C -2.330925 -2.465822 -1.541209 H -1.296935 -2.124643 -1.748616 H -2.762162 -2.915221 -2.427629 H -2.224783 -3.148517 -0.693173 C -3.045204 -1.113681 -1.208811 O -2.520879 -0.038071 -0.806753 N -4.373328 -1.153636 -1.398113 H -4.876090 -1.965856 -1.751608 C -5.267434 -0.063988 -1.176955 H -4.714626 0.822610 -0.856694 H -5.828163 0.175199 -2.081964 H -6.026058 -0.355652 -0.444284 NMA-30water-NPT-pos-1_06650 FINAL SINGLE POINT ENERGY -248.229123835097 Magnitude (Debye) : 4.34544 C -2.331609 -2.471100 -1.543926 H -1.316103 -2.131684 -1.770040 H -2.748914 -2.930874 -2.434704 H -2.224647 -3.138776 -0.699348 C -3.055374 -1.109804 -1.203753 O -2.530069 -0.034097 -0.805524 N -4.368532 -1.152863 -1.402277 H -4.887612 -1.959620 -1.774477 C -5.273883 -0.074294 -1.178354 H -4.713885 0.798761 -0.852562 H -5.828558 0.172925 -2.092849 H -6.015914 -0.365473 -0.447261 NMA-30water-NPT-pos-1_06651 FINAL SINGLE POINT ENERGY -248.226916163198 Magnitude (Debye) : 4.39035 C -2.331985 -2.474327 -1.546515 H -1.334819 -2.142432 -1.793242 H -2.736979 -2.945218 -2.436931 H -2.229037 -3.127874 -0.704642 C -3.065797 -1.105997 -1.198620 O -2.539439 -0.030962 -0.804588 N -4.363954 -1.152678 -1.406895 H -4.891427 -1.952180 -1.793826 C -5.280590 -0.083902 -1.179859 H -4.714481 0.775728 -0.846854 H -5.826640 0.169459 -2.103059 H -6.007057 -0.374792 -0.446443 NMA-30water-NPT-pos-1_06652 FINAL SINGLE POINT ENERGY -248.224936159438 Magnitude (Debye) : 4.42262 C -2.332457 -2.475389 -1.549132 H -1.348538 -2.154926 -1.818098 H -2.727701 -2.957941 -2.434079 H -2.237125 -3.118241 -0.706284 C -3.075970 -1.102439 -1.193557 O -2.548959 -0.028614 -0.803892 N -4.360131 -1.153225 -1.412080 H -4.886216 -1.943315 -1.809007 C -5.287410 -0.092754 -1.181707 H -4.715987 0.755802 -0.839378 H -5.822241 0.164458 -2.110944 H -6.002012 -0.384625 -0.440643 NMA-30water-NPT-pos-1_06653 FINAL SINGLE POINT ENERGY -248.223904848641 Magnitude (Debye) : 4.43954 C -2.333319 -2.474230 -1.551799 H -1.353885 -2.167504 -1.844268 H -2.722668 -2.969172 -2.426798 H -2.248007 -3.111316 -0.702561 C -3.085389 -1.099296 -1.188706 O -2.558588 -0.026978 -0.803365 N -4.357480 -1.154488 -1.417864 H -4.872352 -1.934658 -1.820450 C -5.294240 -0.100842 -1.183939 H -4.718218 0.740567 -0.830181 H -5.815836 0.157900 -2.115699 H -6.001830 -0.395435 -0.430153 NMA-30water-NPT-pos-1_06654 FINAL SINGLE POINT ENERGY -248.223682061034 Magnitude (Debye) : 4.44056 C -2.334633 -2.470870 -1.554387 H -1.350198 -2.179381 -1.870792 H -2.723454 -2.979328 -2.416344 H -2.260802 -3.106932 -0.693704 C -3.093598 -1.096716 -1.184209 O -2.568274 -0.025963 -0.802920 N -4.356260 -1.156298 -1.424184 H -4.851832 -1.929460 -1.829659 C -5.301014 -0.108198 -1.186361 H -4.721479 0.730485 -0.819681 H -5.808546 0.150142 -2.117536 H -6.005847 -0.406984 -0.416959 NMA-30water-NPT-pos-1_06655 FINAL SINGLE POINT ENERGY -248.223750075306 Magnitude (Debye) : 4.42777 C -2.336232 -2.465410 -1.556679 H -1.339863 -2.190723 -1.895959 H -2.731282 -2.988812 -2.404057 H -2.274656 -3.103460 -0.681826 C -3.100235 -1.094817 -1.180205 O -2.577953 -0.025464 -0.802466 N -4.356577 -1.158400 -1.430909 H -4.827709 -1.931754 -1.838807 C -5.307689 -0.114870 -1.188601 H -4.726543 0.724895 -0.808671 H -5.801973 0.141872 -2.117602 H -6.012284 -0.418540 -0.404139 NMA-30water-NPT-pos-1_06656 FINAL SINGLE POINT ENERGY -248.224188338440 Magnitude (Debye) : 4.40434 C -2.337838 -2.458030 -1.558473 H -1.327158 -2.202197 -1.917662 H -2.746709 -2.997644 -2.390780 H -2.288714 -3.098605 -0.669948 C -3.105082 -1.093689 -1.176833 O -2.587555 -0.025368 -0.801913 N -4.358435 -1.160576 -1.437906 H -4.802867 -1.944617 -1.849764 C -5.314216 -0.120916 -1.190242 H -4.734374 0.722405 -0.798179 H -5.797886 0.133970 -2.117559 H -6.019191 -0.429260 -0.394833 NMA-30water-NPT-pos-1_06657 FINAL SINGLE POINT ENERGY -248.225409924274 Magnitude (Debye) : 4.37228 C -2.339210 -2.448983 -1.559653 H -1.316546 -2.214406 -1.933999 H -2.769426 -3.005206 -2.376509 H -2.302115 -3.090303 -0.660831 C -3.108075 -1.093382 -1.174232 O -2.597002 -0.025553 -0.801179 N -4.361804 -1.162795 -1.445110 H -4.778744 -1.968079 -1.862915 C -5.320547 -0.126392 -1.190963 H -4.745720 0.721455 -0.789233 H -5.797765 0.127269 -2.118880 H -6.025179 -0.438539 -0.391366 NMA-30water-NPT-pos-1_06658 FINAL SINGLE POINT ENERGY -248.227286648662 Magnitude (Debye) : 4.33157 C -2.340246 -2.438562 -1.560213 H -1.311386 -2.227557 -1.943760 H -2.798283 -3.010279 -2.360503 H -2.314032 -3.077307 -0.656149 C -3.109312 -1.093903 -1.172533 O -2.606212 -0.025895 -0.800186 N -4.366622 -1.165265 -1.452561 H -4.755162 -1.998446 -1.876762 C -5.326655 -0.131352 -1.190652 H -4.760804 0.720807 -0.782628 H -5.802369 0.122308 -2.122107 H -6.029807 -0.446211 -0.394753 NMA-30water-NPT-pos-1_06659 FINAL SINGLE POINT ENERGY -248.229339560593 Magnitude (Debye) : 4.28251 C -2.341008 -2.427074 -1.560227 H -1.313256 -2.241363 -1.946688 H -2.831520 -3.011379 -2.341774 H -2.323742 -3.059455 -0.656106 C -3.109037 -1.095210 -1.171862 O -2.615107 -0.026279 -0.798870 N -4.372741 -1.168327 -1.460344 H -4.731416 -2.029846 -1.888771 C -5.332556 -0.135847 -1.189458 H -4.779185 0.719848 -0.778769 H -5.811559 0.119193 -2.126501 H -6.033686 -0.452630 -0.404539 NMA-30water-NPT-pos-1_06660 FINAL SINGLE POINT ENERGY -248.231051270295 Magnitude (Debye) : 4.22808 C -2.341721 -2.414795 -1.559808 H -1.321691 -2.255105 -1.943572 H -2.867105 -3.007218 -2.319661 H -2.330685 -3.037671 -0.659400 C -3.107613 -1.097214 -1.172332 O -2.623623 -0.026608 -0.797178 N -4.379886 -1.172292 -1.468513 H -4.707410 -2.056616 -1.896622 C -5.338310 -0.139924 -1.187757 H -4.799803 0.718669 -0.777606 H -5.824434 0.117649 -2.130340 H -6.038367 -0.458634 -0.418927 NMA-30water-NPT-pos-1_06661 FINAL SINGLE POINT ENERGY -248.232071923522 Magnitude (Debye) : 4.17354 C -2.342734 -2.401952 -1.559057 H -1.334223 -2.267765 -1.936196 H -2.903069 -2.997107 -2.294219 H -2.334510 -3.013755 -0.663488 C -3.105474 -1.099764 -1.174032 O -2.631714 -0.026815 -0.795070 N -4.387660 -1.177312 -1.477038 H -4.684075 -2.075000 -1.899059 C -5.343996 -0.143645 -1.186047 H -4.821171 0.717915 -0.778678 H -5.839697 0.117195 -2.131650 H -6.045941 -0.465369 -0.435224 NMA-30water-NPT-pos-1_06662 FINAL SINGLE POINT ENERGY -248.232326146671 Magnitude (Debye) : 4.12421 C -2.344460 -2.388718 -1.558022 H -1.346857 -2.278231 -1.927100 H -2.937764 -2.981194 -2.266337 H -2.335080 -2.989921 -0.665210 C -3.103072 -1.102649 -1.177014 O -2.639353 -0.026868 -0.792523 N -4.395600 -1.183325 -1.485790 H -4.663235 -2.083989 -1.896222 C -5.349699 -0.147097 -1.184808 H -4.841687 0.718435 -0.781247 H -5.856050 0.117350 -2.128961 H -6.058313 -0.473942 -0.450659 NMA-30water-NPT-pos-1_06663 FINAL SINGLE POINT ENERGY -248.231932123334 Magnitude (Debye) : 4.08422 C -2.347261 -2.375242 -1.556670 H -1.355285 -2.285564 -1.919028 H -2.970019 -2.960519 -2.237615 H -2.332451 -2.968099 -0.661800 C -3.100844 -1.105586 -1.181276 O -2.646533 -0.026778 -0.789533 N -4.403231 -1.190032 -1.494553 H -4.647322 -2.085626 -1.889664 C -5.355528 -0.150401 -1.184360 H -4.860001 0.720815 -0.784518 H -5.872488 0.117771 -2.121798 H -6.076280 -0.484970 -0.463358 NMA-30water-NPT-pos-1_06664 FINAL SINGLE POINT ENERGY -248.231050044007 Magnitude (Debye) : 4.05706 C -2.351299 -2.361699 -1.554887 H -1.356769 -2.289221 -1.914117 H -2.999178 -2.936903 -2.210097 H -2.326833 -2.949229 -0.651984 C -3.099178 -1.108229 -1.186762 O -2.653267 -0.026589 -0.786120 N -4.410126 -1.196927 -1.503048 H -4.638981 -2.084698 -1.882040 C -5.361629 -0.153706 -1.184784 H -4.875323 0.724944 -0.787844 H -5.888469 0.118334 -2.110852 H -6.098899 -0.498253 -0.472964 NMA-30water-NPT-pos-1_06665 FINAL SINGLE POINT ENERGY -248.229763762446 Magnitude (Debye) : 4.04598 C -2.356413 -2.348326 -1.552508 H -1.351692 -2.289109 -1.913245 H -3.024980 -2.912686 -2.185893 H -2.318566 -2.932940 -0.636562 C -3.098408 -1.110187 -1.193354 O -2.659582 -0.026369 -0.782324 N -4.415960 -1.203415 -1.510995 H -4.640489 -2.087120 -1.876237 C -5.368166 -0.157160 -1.185933 H -4.887530 0.729859 -0.790850 H -5.903928 0.119128 -2.097850 H -6.123636 -0.512821 -0.480457 NMA-30water-NPT-pos-1_06666 FINAL SINGLE POINT ENERGY -248.228348135246 Magnitude (Debye) : 4.05237 C -2.362148 -2.335423 -1.549372 H -1.343456 -2.285423 -1.916000 H -3.047289 -2.890312 -2.166760 H -2.308135 -2.917847 -0.618055 C -3.098804 -1.111049 -1.200882 O -2.665512 -0.026195 -0.778206 N -4.420554 -1.209037 -1.518214 H -4.652966 -2.096732 -1.873972 C -5.375260 -0.160889 -1.187527 H -4.897034 0.733950 -0.793420 H -5.919148 0.120395 -2.085154 H -6.147207 -0.527319 -0.487376 NMA-30water-NPT-pos-1_06667 FINAL SINGLE POINT ENERGY -248.226984566726 Magnitude (Debye) : 4.07374 C -2.367920 -2.323338 -1.545381 H -1.336822 -2.278446 -1.921244 H -3.065741 -2.871868 -2.153717 H -2.296168 -2.902232 -0.599702 C -3.100572 -1.110423 -1.209142 O -2.671084 -0.026136 -0.773832 N -4.423911 -1.213678 -1.524698 H -4.675734 -2.112503 -1.874758 C -5.382952 -0.164977 -1.189274 H -4.904520 0.735445 -0.795583 H -5.934479 0.122392 -2.075154 H -6.166578 -0.540481 -0.495011 NMA-30water-NPT-pos-1_06668 FINAL SINGLE POINT ENERGY -248.225926534053 Magnitude (Debye) : 4.10417 C -2.373213 -2.312420 -1.540542 H -1.336000 -2.268429 -1.927772 H -3.079517 -2.858730 -2.146828 H -2.283386 -2.884703 -0.584408 C -3.103857 -1.107986 -1.217920 O -2.676326 -0.026242 -0.769275 N -4.426210 -1.217531 -1.530582 H -4.706394 -2.129124 -1.876346 C -5.391209 -0.169463 -1.190983 H -4.910680 0.732928 -0.797364 H -5.949987 0.125211 -2.069581 H -6.179695 -0.551490 -0.503934 NMA-30water-NPT-pos-1_06669 FINAL SINGLE POINT ENERGY -248.225737992475 Magnitude (Debye) : 4.13692 C -2.377706 -2.302970 -1.534974 H -1.343456 -2.255563 -1.934752 H -3.087403 -2.851453 -2.145242 H -2.270504 -2.864602 -0.574017 C -3.108746 -1.103522 -1.227009 O -2.681261 -0.026534 -0.764604 N -4.427758 -1.220878 -1.536041 H -4.741589 -2.140312 -1.876173 C -5.399950 -0.174338 -1.192629 H -4.916027 0.725725 -0.798690 H -5.965195 0.128625 -2.069006 H -6.185867 -0.560157 -0.513828 NMA-30water-NPT-pos-1_06670 FINAL SINGLE POINT ENERGY -248.226727666675 Magnitude (Debye) : 4.16645 C -2.381306 -2.295194 -1.528896 H -1.359436 -2.239975 -1.941930 H -3.088144 -2.849898 -2.147474 H -2.258117 -2.842156 -0.568953 C -3.115253 -1.096966 -1.236234 O -2.685912 -0.027007 -0.759877 N -4.428920 -1.223896 -1.541219 H -4.777889 -2.141657 -1.872510 C -5.409054 -0.179555 -1.194366 H -4.920792 0.714050 -0.799341 H -5.979079 0.132065 -2.072785 H -6.185853 -0.566971 -0.523530 NMA-30water-NPT-pos-1_06671 FINAL SINGLE POINT ENERGY -248.228440523458 Magnitude (Debye) : 4.18935 C -2.384137 -2.289151 -1.522585 H -1.381983 -2.221704 -1.949701 H -3.080902 -2.853512 -2.151778 H -2.246586 -2.818439 -0.568129 C -3.123313 -1.088415 -1.245453 O -2.690303 -0.027631 -0.755147 N -4.430070 -1.226578 -1.546186 H -4.812414 -2.131814 -1.864868 C -5.418357 -0.185036 -1.196475 H -4.924922 0.698935 -0.798974 H -5.990351 0.134752 -2.079427 H -6.181688 -0.573014 -0.531225 NMA-30water-NPT-pos-1_06672 FINAL SINGLE POINT ENERGY -248.229956630749 Magnitude (Debye) : 4.20490 C -2.386482 -2.284746 -1.516345 H -1.407351 -2.200683 -1.959030 H -3.065630 -2.861620 -2.156513 H -2.235962 -2.795178 -0.569149 C -3.132776 -1.078131 -1.254561 O -2.694455 -0.028349 -0.750457 N -4.431541 -1.228725 -1.550947 H -4.843259 -2.112671 -1.853983 C -5.427663 -0.190690 -1.199282 H -4.928171 0.681969 -0.797190 H -5.997884 0.135906 -2.087179 H -6.176161 -0.579701 -0.534868 NMA-30water-NPT-pos-1_06673 FINAL SINGLE POINT ENERGY -248.230657847661 Magnitude (Debye) : 4.21567 C -2.388692 -2.281750 -1.510464 H -1.430994 -2.176749 -1.971119 H -3.043208 -2.873654 -2.160394 H -2.225975 -2.774342 -0.568887 C -3.143414 -1.066515 -1.263479 O -2.698397 -0.029091 -0.745851 N -4.433603 -1.229976 -1.555453 H -4.869814 -2.089012 -1.841601 C -5.436784 -0.196431 -1.203046 H -4.930288 0.664898 -0.793656 H -6.001087 0.134953 -2.094560 H -6.171915 -0.588306 -0.532897 NMA-30water-NPT-pos-1_06674 FINAL SINGLE POINT ENERGY -248.230679964880 Magnitude (Debye) : 4.22731 C -2.391043 -2.279859 -1.505189 H -1.449147 -2.149759 -1.986737 H -3.015357 -2.889280 -2.162627 H -2.216137 -2.757525 -0.564553 C -3.154939 -1.054063 -1.272140 O -2.702162 -0.029767 -0.741368 N -4.436445 -1.229881 -1.559628 H -4.892736 -2.067485 -1.830031 C -5.445587 -0.202199 -1.207841 H -4.931259 0.649162 -0.788257 H -6.000120 0.131671 -2.100731 H -6.170440 -0.599406 -0.525053 NMA-30water-NPT-pos-1_06675 FINAL SINGLE POINT ENERGY -248.230425459951 Magnitude (Debye) : 4.24627 C -2.393595 -2.278746 -1.500688 H -1.460367 -2.119844 -2.005433 H -2.984316 -2.908389 -2.162894 H -2.205967 -2.745302 -0.554919 C -3.167013 -1.041321 -1.280481 O -2.705782 -0.030282 -0.737042 N -4.440214 -1.228059 -1.563423 H -4.913120 -2.054369 -1.821349 C -5.454008 -0.207968 -1.213498 H -4.931489 0.635540 -0.781223 H -5.995922 0.126260 -2.105668 H -6.171552 -0.612568 -0.512810 NMA-30water-NPT-pos-1_06676 FINAL SINGLE POINT ENERGY -248.229785044177 Magnitude (Debye) : 4.27513 C -2.396156 -2.278100 -1.497033 H -1.465960 -2.087658 -2.025243 H -2.952405 -2.930929 -2.161182 H -2.195212 -2.736948 -0.540997 C -3.179265 -1.028828 -1.288422 O -2.709285 -0.030538 -0.732906 N -4.445089 -1.224386 -1.566867 H -4.930986 -2.052754 -1.816522 C -5.462019 -0.213731 -1.219625 H -4.931824 0.624065 -0.773175 H -5.990071 0.119328 -2.110130 H -6.173777 -0.626514 -0.499036 NMA-30water-NPT-pos-1_06677 FINAL SINGLE POINT ENERGY -248.228321263213 Magnitude (Debye) : 4.30937 C -2.398389 -2.277652 -1.494220 H -1.468979 -2.054413 -2.043225 H -2.921583 -2.956644 -2.157511 H -2.183937 -2.730743 -0.525627 C -3.191321 -1.017084 -1.295873 O -2.712693 -0.030446 -0.728988 N -4.451329 -1.219083 -1.570085 H -4.944398 -2.061294 -1.815135 C -5.469589 -0.219474 -1.225719 H -4.933383 0.614247 -0.765038 H -5.984491 0.111765 -2.115371 H -6.175294 -0.639658 -0.487068 NMA-30water-NPT-pos-1_06678 FINAL SINGLE POINT ENERGY -248.226341382794 Magnitude (Debye) : 4.33961 C -2.399967 -2.277179 -1.492206 H -1.472681 -2.021651 -2.056437 H -2.893171 -2.984797 -2.151700 H -2.172439 -2.724637 -0.512279 C -3.202840 -1.006517 -1.302733 O -2.716029 -0.029940 -0.725320 N -4.459192 -1.212609 -1.573253 H -4.950288 -2.075638 -1.815956 C -5.476687 -0.225151 -1.231306 H -4.937281 0.605460 -0.757838 H -5.981019 0.104503 -2.122584 H -6.174805 -0.650661 -0.479758 NMA-30water-NPT-pos-1_06679 FINAL SINGLE POINT ENERGY -248.224954756676 Magnitude (Debye) : 4.35676 C -2.400687 -2.276514 -1.490953 H -1.479403 -1.990918 -2.062755 H -2.867813 -3.014072 -2.143306 H -2.161064 -2.716856 -0.503844 C -3.213547 -0.997461 -1.308899 O -2.719318 -0.028989 -0.721941 N -4.468803 -1.205481 -1.576545 H -4.946038 -2.090899 -1.817731 C -5.483309 -0.230660 -1.236072 H -4.944347 0.597308 -0.752488 H -5.980951 0.098232 -2.132239 H -6.172027 -0.658800 -0.478831 NMA-30water-NPT-pos-1_06680 FINAL SINGLE POINT ENERGY -248.224938388308 Magnitude (Debye) : 4.35600 C -2.400511 -2.275534 -1.490443 H -1.490032 -1.963466 -2.061302 H -2.845663 -3.042706 -2.131775 H -2.150043 -2.706264 -0.501846 C -3.223259 -0.990148 -1.314272 O -2.722594 -0.027605 -0.718901 N -4.480066 -1.198148 -1.580089 H -4.930519 -2.103301 -1.819626 C -5.489508 -0.235841 -1.239939 H -4.954926 0.589846 -0.749595 H -5.984763 0.093205 -2.143659 H -6.167826 -0.664134 -0.484573 NMA-30water-NPT-pos-1_06681 FINAL SINGLE POINT ENERGY -248.226032274343 Magnitude (Debye) : 4.33781 C -2.399563 -2.274147 -1.490669 H -1.503857 -1.940032 -2.052591 H -2.826651 -3.068829 -2.116741 H -2.139397 -2.692490 -0.506111 C -3.231891 -0.984702 -1.318756 O -2.725897 -0.025840 -0.716265 N -4.492641 -1.190938 -1.583964 H -4.904360 -2.110847 -1.821344 C -5.495400 -0.240481 -1.243061 H -4.968812 0.583633 -0.749365 H -5.992160 0.089255 -2.155140 H -6.164127 -0.667494 -0.495811 NMA-30water-NPT-pos-1_06682 FINAL SINGLE POINT ENERGY -248.227194758696 Magnitude (Debye) : 4.30720 C -2.398111 -2.272280 -1.491620 H -1.518649 -1.920693 -2.038479 H -2.810715 -3.090861 -2.098294 H -2.128889 -2.675892 -0.514792 C -3.239448 -0.981146 -1.322266 O -2.729282 -0.023785 -0.714109 N -4.505991 -1.184041 -1.588200 H -4.869798 -2.113530 -1.823097 C -5.501157 -0.244345 -1.245763 H -4.985327 0.579628 -0.751586 H -6.002393 0.085990 -2.164560 H -6.163583 -0.670305 -0.510195 NMA-30water-NPT-pos-1_06683 FINAL SINGLE POINT ENERGY -248.227610285693 Magnitude (Debye) : 4.27177 C -2.396530 -2.269872 -1.493255 H -1.531018 -1.904852 -2.021900 H -2.797933 -3.107822 -2.077113 H -2.118070 -2.657389 -0.524731 C -3.246008 -0.979411 -1.324729 O -2.732822 -0.021552 -0.712516 N -4.519451 -1.177513 -1.592791 H -4.830290 -2.113250 -1.825539 C -5.507010 -0.247215 -1.248414 H -5.003511 0.578929 -0.755710 H -6.014653 0.083043 -2.170109 H -6.168913 -0.674148 -0.524907 NMA-30water-NPT-pos-1_06684 FINAL SINGLE POINT ENERGY -248.227332228405 Magnitude (Debye) : 4.23878 C -2.395216 -2.266860 -1.495494 H -1.537251 -1.891477 -2.006239 H -2.788541 -3.119502 -2.054434 H -2.106420 -2.638116 -0.532275 C -3.251685 -0.979347 -1.326083 O -2.736595 -0.019260 -0.711565 N -4.532315 -1.171324 -1.597704 H -4.789853 -2.113140 -1.829573 C -5.513241 -0.248945 -1.251283 H -5.022409 0.582404 -0.761036 H -6.028349 0.080243 -2.170836 H -6.181914 -0.680134 -0.537711 NMA-30water-NPT-pos-1_06685 FINAL SINGLE POINT ENERGY -248.227048600109 Magnitude (Debye) : 4.21351 C -2.394443 -2.263160 -1.498197 H -1.534706 -1.879695 -1.994356 H -2.782874 -3.126436 -2.031878 H -2.093628 -2.618965 -0.534513 C -3.256596 -0.980742 -1.326282 O -2.740673 -0.017022 -0.711323 N -4.543931 -1.165449 -1.602906 H -4.752239 -2.116018 -1.835964 C -5.520179 -0.249483 -1.254429 H -5.041333 0.590287 -0.766928 H -6.043245 0.077685 -2.166889 H -6.202569 -0.688328 -0.547862 NMA-30water-NPT-pos-1_06686 FINAL SINGLE POINT ENERGY -248.226979697248 Magnitude (Debye) : 4.19664 C -2.394232 -2.258659 -1.501164 H -1.523192 -1.869456 -1.987675 H -2.781243 -3.129696 -2.011149 H -2.079891 -2.600215 -0.530455 C -3.260845 -0.983345 -1.325299 O -2.745107 -0.014933 -0.711834 N -4.553772 -1.159981 -1.608386 H -4.720369 -2.122603 -1.844911 C -5.528161 -0.248874 -1.257685 H -5.060019 0.601952 -0.772987 H -6.059463 0.075706 -2.159468 H -6.228878 -0.697656 -0.556217 NMA-30water-NPT-pos-1_06687 FINAL SINGLE POINT ENERGY -248.226821406198 Magnitude (Debye) : 4.18611 C -2.394329 -2.253230 -1.504151 H -1.505312 -1.861753 -1.985973 H -2.783778 -3.130493 -1.993691 H -2.066037 -2.581513 -0.521433 C -3.264519 -0.986885 -1.323135 O -2.749925 -0.013065 -0.713120 N -4.561467 -1.155153 -1.614160 H -4.696311 -2.130941 -1.855919 C -5.537462 -0.247226 -1.260740 H -5.078601 0.615971 -0.779092 H -6.077366 0.074778 -2.150547 H -6.257558 -0.706372 -0.564492 NMA-30water-NPT-pos-1_06688 FINAL SINGLE POINT ENERGY -248.226625173309 Magnitude (Debye) : 4.17950 C -2.394315 -2.246783 -1.506900 H -1.485418 -1.858143 -1.987982 H -2.790277 -3.129684 -1.980366 H -2.053338 -2.562212 -0.510411 C -3.267690 -0.991095 -1.319826 O -2.755128 -0.011468 -0.715176 N -4.566803 -1.151239 -1.620248 H -4.681520 -2.137564 -1.868088 C -5.548231 -0.244679 -1.263276 H -5.097425 0.630467 -0.785305 H -6.097307 0.075337 -2.142364 H -6.285115 -0.712742 -0.574286 NMA-30water-NPT-pos-1_06689 FINAL SINGLE POINT ENERGY -248.227114083089 Magnitude (Debye) : 4.17560 C -2.393781 -2.239330 -1.509196 H -1.468019 -1.859990 -1.992232 H -2.800113 -3.127406 -1.971292 H -2.043120 -2.541812 -0.500743 C -3.270421 -0.995721 -1.315446 O -2.760688 -0.010170 -0.717975 N -4.569720 -1.148416 -1.626643 H -4.676945 -2.139269 -1.880548 C -5.560464 -0.241377 -1.265090 H -5.116819 0.643594 -0.791704 H -6.119289 0.077580 -2.136803 H -6.308721 -0.715585 -0.586417 NMA-30water-NPT-pos-1_06690 FINAL SINGLE POINT ENERGY -248.228877402843 Magnitude (Debye) : 4.17433 C -2.392449 -2.231000 -1.510898 H -1.456545 -1.867915 -1.997648 H -2.812295 -3.123040 -1.965910 H -2.036392 -2.520244 -0.495076 C -3.272768 -1.000531 -1.310107 O -2.766559 -0.009176 -0.721470 N -4.570310 -1.146682 -1.633292 H -4.682972 -2.134351 -1.892776 C -5.574020 -0.237465 -1.266165 H -5.136908 0.653981 -0.798232 H -6.142691 0.081316 -2.134870 H -6.326731 -0.714557 -0.600670 NMA-30water-NPT-pos-1_06691 FINAL SINGLE POINT ENERGY -248.231672805412 Magnitude (Debye) : 4.17621 C -2.390243 -2.222031 -1.511963 H -1.452716 -1.881590 -2.003826 H -2.825657 -3.115559 -1.963242 H -2.033599 -2.497966 -0.494691 C -3.274786 -1.005325 -1.303960 O -2.772691 -0.008471 -0.725597 N -4.568818 -1.145840 -1.640095 H -4.699375 -2.123072 -1.904728 C -5.588656 -0.233076 -1.266699 H -5.157538 0.661023 -0.804611 H -6.166225 0.085946 -2.136513 H -6.338920 -0.710247 -0.615793 NMA-30water-NPT-pos-1_06692 FINAL SINGLE POINT ENERGY -248.234468160608 Magnitude (Debye) : 4.18175 C -2.387292 -2.212724 -1.512438 H -1.456335 -1.899771 -2.011121 H -2.839122 -3.104047 -1.962201 H -2.034511 -2.475920 -0.499247 C -3.276544 -1.009948 -1.297194 O -2.779037 -0.008009 -0.730275 N -4.565615 -1.145536 -1.646921 H -4.725394 -2.107525 -1.916828 C -5.604062 -0.228329 -1.267064 H -5.178273 0.664983 -0.810327 H -6.188198 0.090604 -2.140849 H -6.346473 -0.704120 -0.629675 NMA-30water-NPT-pos-1_06693 FINAL SINGLE POINT ENERGY -248.236132190284 Magnitude (Debye) : 4.19193 C -2.383910 -2.203394 -1.512434 H -1.465400 -1.920495 -2.020607 H -2.851938 -3.088157 -1.961851 H -2.038225 -2.455414 -0.506841 C -3.278117 -1.014290 -1.290031 O -2.785565 -0.007716 -0.735407 N -4.561168 -1.145341 -1.653624 H -4.759838 -2.090841 -1.929772 C -5.619875 -0.223336 -1.267727 H -5.198467 0.666877 -0.814700 H -6.206941 0.094373 -2.146630 H -6.351643 -0.698262 -0.639727 NMA-30water-NPT-pos-1_06694 FINAL SINGLE POINT ENERGY -248.236390891927 Magnitude (Debye) : 4.20710 C -2.380517 -2.194321 -1.512096 H -1.476618 -1.941424 -2.033838 H -2.863824 -3.068375 -1.961564 H -2.043296 -2.437923 -0.514459 C -3.279584 -1.018289 -1.282711 O -2.792242 -0.007484 -0.740883 N -4.555991 -1.144873 -1.660083 H -4.801090 -2.075734 -1.944107 C -5.635711 -0.218209 -1.269125 H -5.217423 0.668128 -0.817037 H -6.221219 0.096499 -2.152719 H -6.356936 -0.694823 -0.643574 NMA-30water-NPT-pos-1_06695 FINAL SINGLE POINT ENERGY -248.235494624771 Magnitude (Debye) : 4.22577 C -2.377521 -2.185713 -1.511565 H -1.486492 -1.960335 -2.052281 H -2.875005 -3.046046 -1.961074 H -2.048045 -2.424813 -0.518892 C -3.281014 -1.021916 -1.275475 O -2.799032 -0.007177 -0.746579 N -4.550635 -1.143917 -1.666227 H -4.846871 -2.062997 -1.959755 C -5.651215 -0.213085 -1.271538 H -5.234591 0.670063 -0.816837 H -6.230518 0.096523 -2.158428 H -6.363965 -0.695235 -0.639988 NMA-30water-NPT-pos-1_06696 FINAL SINGLE POINT ENERGY -248.233785301963 Magnitude (Debye) : 4.24412 C -2.375161 -2.177702 -1.510945 H -1.492809 -1.975599 -2.076472 H -2.886100 -3.023173 -1.960432 H -2.050989 -2.417012 -0.518025 C -3.282458 -1.025169 -1.268550 O -2.805881 -0.006640 -0.752367 N -4.545665 -1.142459 -1.672053 H -4.894048 -2.051167 -1.975831 C -5.666103 -0.208142 -1.274986 H -5.249777 0.673409 -0.814013 H -6.235141 0.094345 -2.163710 H -6.372588 -0.699583 -0.629596 NMA-30water-NPT-pos-1_06697 FINAL SINGLE POINT ENERGY -248.231206382217 Magnitude (Debye) : 4.25724 C -2.373416 -2.170367 -1.510288 H -1.495666 -1.986408 -2.105320 H -2.897876 -3.001989 -1.959857 H -2.051228 -2.414758 -0.511904 C -3.283950 -1.028057 -1.262134 O -2.812721 -0.005711 -0.758117 N -4.541633 -1.140599 -1.677602 H -4.938860 -2.037694 -1.990970 C -5.680149 -0.203581 -1.279222 H -5.263232 0.678016 -0.809015 H -6.236145 0.090211 -2.169177 H -6.381002 -0.706583 -0.614820 NMA-30water-NPT-pos-1_06698 FINAL SINGLE POINT ENERGY -248.227773561761 Magnitude (Debye) : 4.26104 C -2.372042 -2.163791 -1.509596 H -1.497250 -1.992634 -2.136168 H -2.910888 -2.984397 -1.959506 H -2.048562 -2.417561 -0.502831 C -3.285507 -1.030584 -1.256393 O -2.819472 -0.004238 -0.763704 N -4.539007 -1.138433 -1.682913 H -4.977605 -2.020541 -2.003878 C -5.693136 -0.199585 -1.283820 H -5.275561 0.682984 -0.802791 H -6.235090 0.084632 -2.175907 H -6.386717 -0.714215 -0.599048 NMA-30water-NPT-pos-1_06699 FINAL SINGLE POINT ENERGY -248.224230916367 Magnitude (Debye) : 4.25344 C -2.370730 -2.158101 -1.508856 H -1.500594 -1.994510 -2.165615 H -2.925150 -2.971459 -1.959250 H -2.043293 -2.424411 -0.494416 C -3.287144 -1.032742 -1.251453 O -2.826050 -0.002093 -0.769021 N -4.538114 -1.135976 -1.687990 H -5.007388 -1.999227 -2.013774 C -5.704829 -0.196281 -1.288318 H -5.287500 0.687089 -0.796583 H -6.233639 0.078212 -2.185002 H -6.387648 -0.720528 -0.585589 NMA-30water-NPT-pos-1_06700 FINAL SINGLE POINT ENERGY -248.221593860370 Magnitude (Debye) : 4.23562 C -2.369265 -2.153483 -1.508076 H -1.508274 -1.992371 -2.190537 H -2.939988 -2.963198 -1.958596 H -2.035917 -2.434092 -0.490241 C -3.288889 -1.034508 -1.247409 O -2.832391 0.000812 -0.773981 N -4.539115 -1.133130 -1.692794 H -5.026699 -1.975163 -2.020637 C -5.715002 -0.193728 -1.292369 H -5.299662 0.689311 -0.791647 H -6.233114 0.071448 -2.196987 H -6.382811 -0.724239 -0.576887 NMA-30water-NPT-pos-1_06701 FINAL SINGLE POINT ENERGY -248.220339042827 Magnitude (Debye) : 4.21173 C -2.367613 -2.150156 -1.507305 H -1.521636 -1.986524 -2.208839 H -2.954184 -2.958803 -1.956809 H -2.026840 -2.445456 -0.492824 C -3.290795 -1.035841 -1.244327 O -2.838462 0.004522 -0.778525 N -4.541995 -1.129691 -1.697233 H -5.035698 -1.951576 -2.025281 C -5.723489 -0.191917 -1.295843 H -5.312346 0.689252 -0.788991 H -6.234178 0.064580 -2.211326 H -6.372589 -0.725041 -0.574090 NMA-30water-NPT-pos-1_06702 FINAL SINGLE POINT ENERGY -248.220305970912 Magnitude (Debye) : 4.18825 C -2.365931 -2.148317 -1.506615 H -1.540511 -1.977179 -2.219850 H -2.966326 -2.957090 -1.953181 H -2.016212 -2.457607 -0.503073 C -3.292940 -1.036680 -1.242246 O -2.844270 0.009034 -0.782621 N -4.546581 -1.125387 -1.701178 H -5.036104 -1.932994 -2.029231 C -5.730190 -0.190788 -1.298861 H -5.325439 0.687323 -0.789197 H -6.236809 0.057581 -2.226394 H -6.358686 -0.723685 -0.576878 NMA-30water-NPT-pos-1_06703 FINAL SINGLE POINT ENERGY -248.221169478689 Magnitude (Debye) : 4.17208 C -2.364537 -2.148092 -1.506083 H -1.563246 -1.964405 -2.224454 H -2.975199 -2.956989 -1.947298 H -2.003832 -2.469999 -0.520152 C -3.295416 -1.036939 -1.241167 O -2.849845 0.014299 -0.786267 N -4.552596 -1.119953 -1.704494 H -5.030447 -1.924014 -2.034233 C -5.735059 -0.190252 -1.301751 H -5.338421 0.684706 -0.792359 H -6.240553 0.050299 -2.239952 H -6.343850 -0.721861 -0.583558 NMA-30water-NPT-pos-1_06704 FINAL SINGLE POINT ENERGY -248.222757832452 Magnitude (Debye) : 4.16707 C -2.363845 -2.149497 -1.505760 H -1.587011 -1.948105 -2.224941 H -2.980079 -2.957897 -1.939217 H -1.989140 -2.482461 -0.541674 C -3.298306 -1.036511 -1.241051 O -2.855230 0.020234 -0.789485 N -4.559753 -1.113284 -1.707101 H -5.020695 -1.927276 -2.041383 C -5.738078 -0.190221 -1.304939 H -5.350497 0.683067 -0.798153 H -6.244890 0.042623 -2.249878 H -6.331300 -0.721770 -0.591521 NMA-30water-NPT-pos-1_06705 FINAL SINGLE POINT ENERGY -248.224937630143 Magnitude (Debye) : 4.17146 C -2.364280 -2.152425 -1.505666 H -1.608509 -1.928076 -2.224431 H -2.980883 -2.959834 -1.929520 H -1.971325 -2.495093 -0.564267 C -3.301672 -1.035277 -1.241815 O -2.860460 0.026723 -0.792316 N -4.567830 -1.105547 -1.709028 H -5.007188 -1.941703 -2.050345 C -5.739263 -0.190640 -1.308794 H -5.360819 0.684050 -0.806031 H -6.249529 0.034611 -2.254808 H -6.323814 -0.725340 -0.598199 NMA-30water-NPT-pos-1_06706 FINAL SINGLE POINT ENERGY -248.227430598562 Magnitude (Debye) : 4.17899 C -2.366145 -2.156652 -1.505799 H -1.625120 -1.904253 -2.225776 H -2.978169 -2.963434 -1.919257 H -1.949622 -2.507997 -0.584576 C -3.305548 -1.033109 -1.243334 O -2.865549 0.033632 -0.794817 N -4.576648 -1.097174 -1.710406 H -4.988930 -1.962692 -2.059417 C -5.738696 -0.191519 -1.313474 H -5.368754 0.688680 -0.815495 H -6.254577 0.026530 -2.254498 H -6.322725 -0.733272 -0.602228 NMA-30water-NPT-pos-1_06707 FINAL SINGLE POINT ENERGY -248.229749233632 Magnitude (Debye) : 4.18271 C -2.369497 -2.161854 -1.506149 H -1.636062 -1.877123 -2.230307 H -2.972966 -2.969749 -1.909768 H -1.923775 -2.520888 -0.600460 C -3.309934 -1.029893 -1.245455 O -2.870492 0.040815 -0.797049 N -4.585980 -1.088715 -1.711407 H -4.964928 -1.984142 -2.066406 C -5.736542 -0.192922 -1.318848 H -5.374076 0.696913 -0.826315 H -6.260551 0.018827 -2.249876 H -6.327416 -0.744521 -0.604074 NMA-30water-NPT-pos-1_06708 FINAL SINGLE POINT ENERGY -248.231381959217 Magnitude (Debye) : 4.17838 C -2.374112 -2.167650 -1.506701 H -1.642765 -1.848048 -2.237312 H -2.966467 -2.979876 -1.902404 H -1.894488 -2.532803 -0.611785 C -3.314804 -1.025537 -1.248007 O -2.875268 0.048126 -0.799071 N -4.595494 -1.080688 -1.712186 H -4.935252 -2.000656 -2.069534 C -5.733042 -0.194924 -1.324549 H -5.376987 0.707573 -0.838589 H -6.268245 0.012049 -2.242758 H -6.335717 -0.756649 -0.605604 NMA-30water-NPT-pos-1_06709 FINAL SINGLE POINT ENERGY -248.232031620797 Magnitude (Debye) : 4.16466 C -2.379575 -2.173661 -1.507431 H -1.648118 -1.819186 -2.244650 H -2.959621 -2.994434 -1.898191 H -1.863527 -2.542201 -0.620237 C -3.320111 -1.019993 -1.250825 O -2.879859 0.055426 -0.800938 N -4.604763 -1.073487 -1.712851 H -4.901332 -2.008835 -2.067947 C -5.728496 -0.197548 -1.330131 H -5.377961 0.718740 -0.852604 H -6.278447 0.006705 -2.235284 H -6.344877 -0.766773 -0.608986 NMA-30water-NPT-pos-1_06710 FINAL SINGLE POINT ENERGY -248.231931801792 Magnitude (Debye) : 4.14293 C -2.385457 -2.179574 -1.508311 H -1.655214 -1.793004 -2.249974 H -2.952799 -3.013083 -1.897547 H -1.833362 -2.547390 -0.628335 C -3.325804 -1.013266 -1.253764 O -2.884262 0.062597 -0.802699 N -4.613318 -1.067335 -1.713461 H -4.865728 -2.007859 -2.061879 C -5.723265 -0.200726 -1.335240 H -5.377528 0.728366 -0.868594 H -6.291537 0.003113 -2.229184 H -6.352477 -0.772482 -0.615719 NMA-30water-NPT-pos-1_06711 FINAL SINGLE POINT ENERGY -248.231313918097 Magnitude (Debye) : 4.11657 C -2.391453 -2.185176 -1.509335 H -1.666353 -1.771704 -2.251713 H -2.945729 -3.034358 -1.900180 H -1.806561 -2.547035 -0.638312 C -3.331829 -1.005424 -1.256706 O -2.888492 0.069544 -0.804390 N -4.620693 -1.062277 -1.714026 H -4.831699 -1.999686 -2.052633 C -5.717774 -0.204296 -1.339717 H -5.376083 0.734869 -0.886533 H -6.307124 0.001276 -2.225201 H -6.356985 -0.772398 -0.626131 NMA-30water-NPT-pos-1_06712 FINAL SINGLE POINT ENERGY -248.230272042980 Magnitude (Debye) : 4.09062 C -2.397439 -2.190338 -1.510525 H -1.682547 -1.756777 -2.249565 H -2.937758 -3.055965 -1.905238 H -1.785213 -2.540476 -0.651362 C -3.338133 -0.996588 -1.259565 O -2.892579 0.076208 -0.806040 N -4.626475 -1.058184 -1.714517 H -4.802667 -1.988818 -2.042394 C -5.712482 -0.208024 -1.343632 H -5.373778 0.737526 -0.906026 H -6.323946 0.000864 -2.223007 H -6.357980 -0.766371 -0.639264 NMA-30water-NPT-pos-1_06713 FINAL SINGLE POINT ENERGY -248.229079124278 Magnitude (Debye) : 4.07112 C -2.403464 -2.194984 -1.511916 H -1.703388 -1.748744 -2.244610 H -2.928273 -3.075406 -1.911588 H -1.770530 -2.527839 -0.667323 C -3.344649 -0.986938 -1.262279 O -2.896549 0.082563 -0.807663 N -4.630344 -1.054831 -1.714889 H -4.781589 -1.981067 -2.033680 C -5.707823 -0.211634 -1.347231 H -5.370490 0.736621 -0.926305 H -6.340137 0.001319 -2.221618 H -6.356155 -0.755442 -0.652994 NMA-30water-NPT-pos-1_06714 FINAL SINGLE POINT ENERGY -248.228093430066 Magnitude (Debye) : 4.06329 C -2.409717 -2.199037 -1.513538 H -1.727163 -1.747070 -2.239195 H -2.917078 -3.090634 -1.918107 H -1.762630 -2.509975 -0.684661 C -3.351299 -0.976701 -1.264810 O -2.900409 0.088614 -0.809262 N -4.632108 -1.052060 -1.715134 H -4.770364 -1.980947 -2.028373 C -5.704131 -0.214846 -1.350856 H -5.365865 0.733345 -0.946333 H -6.353721 0.002004 -2.220023 H -6.353099 -0.741562 -0.664375 NMA-30water-NPT-pos-1_06715 FINAL SINGLE POINT ENERGY -248.227452452142 Magnitude (Debye) : 4.06964 C -2.416470 -2.202389 -1.515401 H -1.751197 -1.750294 -2.236562 H -2.904594 -3.100541 -1.923891 H -1.760534 -2.488286 -0.700736 C -3.357976 -0.966152 -1.267139 O -2.904141 0.094399 -0.810827 N -4.631733 -1.049953 -1.715333 H -4.769499 -1.989003 -2.026822 C -5.701597 -0.217419 -1.354836 H -5.359428 0.729435 -0.964989 H -6.363104 0.002351 -2.217667 H -6.350754 -0.727038 -0.670288 NMA-30water-NPT-pos-1_06716 FINAL SINGLE POINT ENERGY -248.227233847524 Magnitude (Debye) : 4.08923 C -2.423989 -2.204866 -1.517496 H -1.772566 -1.756476 -2.240066 H -2.891893 -3.105199 -1.928369 H -1.762471 -2.464404 -0.712398 C -3.364536 -0.955598 -1.269263 O -2.907702 0.099972 -0.812333 N -4.629342 -1.048834 -1.715646 H -4.778180 -2.001514 -2.027821 C -5.700274 -0.219183 -1.359377 H -5.350778 0.726614 -0.981308 H -6.367421 0.001951 -2.214694 H -6.350540 -0.713737 -0.668401 NMA-30water-NPT-pos-1_06717 FINAL SINGLE POINT ENERGY -248.227597263743 Magnitude (Debye) : 4.11915 C -2.432418 -2.206216 -1.519813 H -1.789117 -1.763954 -2.252010 H -2.880580 -3.105843 -1.931327 H -1.766559 -2.439790 -0.716973 C -3.370793 -0.945361 -1.271193 O -2.911038 0.105399 -0.813749 N -4.625217 -1.049097 -1.716252 H -4.794617 -2.012857 -2.029466 C -5.700121 -0.220064 -1.364476 H -5.339821 0.725964 -0.994713 H -6.366711 0.000599 -2.211953 H -6.352512 -0.702385 -0.658108 NMA-30water-NPT-pos-1_06718 FINAL SINGLE POINT ENERGY -248.228445653353 Magnitude (Debye) : 4.15539 C -2.441667 -2.206112 -1.522357 H -1.800349 -1.772055 -2.272541 H -2.872527 -3.104552 -1.932813 H -1.771666 -2.415397 -0.713366 C -3.376520 -0.935758 -1.272951 O -2.914101 0.110746 -0.815038 N -4.619792 -1.051016 -1.717291 H -4.816463 -2.018244 -2.030089 C -5.701034 -0.220068 -1.369899 H -5.326938 0.727541 -1.005160 H -6.361907 -0.001699 -2.210850 H -6.355162 -0.692418 -0.640866 NMA-30water-NPT-pos-1_06719 FINAL SINGLE POINT ENERGY -248.229260116727 Magnitude (Debye) : 4.19345 C -2.451404 -2.204220 -1.525146 H -1.807530 -1.781232 -2.299412 H -2.869499 -3.103584 -1.932922 H -1.777947 -2.391600 -0.702654 C -3.381472 -0.927080 -1.274576 O -2.916872 0.116069 -0.816166 N -4.613622 -1.054645 -1.718833 H -4.841229 -2.015272 -2.028782 C -5.702852 -0.219242 -1.375257 H -5.313008 0.730423 -1.013129 H -6.354618 -0.004768 -2.213045 H -6.356078 -0.682474 -0.619662 NMA-30water-NPT-pos-1_06720 FINAL SINGLE POINT ENERGY -248.229546945604 Magnitude (Debye) : 4.22917 C -2.461170 -2.200296 -1.528207 H -1.812963 -1.792539 -2.328810 H -2.872730 -3.104489 -1.931470 H -1.786629 -2.368428 -0.687726 C -3.385403 -0.919573 -1.276117 O -2.919363 0.121412 -0.817106 N -4.607324 -1.059801 -1.720877 H -4.866683 -2.004419 -2.025555 C -5.705359 -0.217638 -1.380135 H -5.299231 0.733173 -1.019462 H -6.346671 -0.008362 -2.219960 H -6.352943 -0.671126 -0.598018 NMA-30water-NPT-pos-1_06721 FINAL SINGLE POINT ENERGY -248.229277086546 Magnitude (Debye) : 4.25972 C -2.470549 -2.194278 -1.531573 H -1.819000 -1.806933 -2.356647 H -2.882644 -3.107404 -1.927770 H -1.799246 -2.345872 -0.672212 C -3.388102 -0.913429 -1.277636 O -2.921622 0.126795 -0.817841 N -4.601501 -1.066080 -1.723351 H -4.891215 -1.988915 -2.021296 C -5.708311 -0.215298 -1.384231 H -5.286853 0.734466 -1.025144 H -6.339518 -0.012315 -2.232158 H -6.344323 -0.657438 -0.579058 NMA-30water-NPT-pos-1_06722 FINAL SINGLE POINT ENERGY -248.228763120095 Magnitude (Debye) : 4.28502 C -2.479271 -2.186305 -1.535292 H -1.827316 -1.824816 -2.379589 H -2.898858 -3.110941 -1.920670 H -1.816844 -2.324084 -0.659362 C -3.389420 -0.908767 -1.279203 O -2.923715 0.132217 -0.818363 N -4.596656 -1.072925 -1.726119 H -4.914054 -1.973984 -2.017535 C -5.711462 -0.212255 -1.387445 H -5.276867 0.733608 -1.031088 H -6.333764 -0.016659 -2.248880 H -6.330021 -0.641239 -0.564883 NMA-30water-NPT-pos-1_06723 FINAL SINGLE POINT ENERGY -248.228465954930 Magnitude (Debye) : 4.30751 C -2.487251 -2.176670 -1.539400 H -1.838573 -1.845901 -2.395653 H -2.920441 -3.112746 -1.908891 H -1.839499 -2.303413 -0.651281 C -3.389288 -0.905629 -1.280894 O -2.925705 0.137651 -0.818674 N -4.593150 -1.079752 -1.729015 H -4.935044 -1.965131 -2.015898 C -5.714580 -0.208544 -1.389912 H -5.269780 0.730819 -1.037978 H -6.329115 -0.021614 -2.268051 H -6.311120 -0.623173 -0.556207 NMA-30water-NPT-pos-1_06724 FINAL SINGLE POINT ENERGY -248.228609485269 Magnitude (Debye) : 4.32971 C -2.494567 -2.165743 -1.543898 H -1.852317 -1.869270 -2.404464 H -2.946259 -3.110336 -1.891440 H -1.866163 -2.284363 -0.648558 C -3.387731 -0.903967 -1.282790 O -2.927646 0.143041 -0.818779 N -4.591210 -1.086124 -1.731892 H -4.953857 -1.965695 -2.017317 C -5.717418 -0.204220 -1.391964 H -5.265496 0.727250 -1.046201 H -6.324748 -0.027467 -2.286831 H -6.289813 -0.604610 -0.552239 NMA-30water-NPT-pos-1_06725 FINAL SINGLE POINT ENERGY -248.228864002941 Magnitude (Debye) : 4.35116 C -2.501420 -2.153896 -1.548717 H -1.867023 -1.893548 -2.407307 H -2.975274 -3.101834 -1.867915 H -1.894756 -2.267513 -0.650229 C -3.384863 -0.903642 -1.284967 O -2.929568 0.148302 -0.818690 N -4.590972 -1.091865 -1.734656 H -4.969216 -1.975221 -2.021510 C -5.719697 -0.199374 -1.394041 H -5.263352 0.724746 -1.055852 H -6.319851 -0.034395 -2.302434 H -6.269022 -0.587385 -0.550874 NMA-30water-NPT-pos-1_06726 FINAL SINGLE POINT ENERGY -248.228941640545 Magnitude (Debye) : 4.36818 C -2.508086 -2.141473 -1.553718 H -1.880334 -1.917174 -2.406915 H -3.006720 -3.086400 -1.838634 H -1.922490 -2.253433 -0.654079 C -3.380889 -0.904417 -1.287494 O -2.931490 0.153325 -0.818426 N -4.592496 -1.097023 -1.737265 H -4.979001 -1.990099 -2.027215 C -5.721128 -0.194135 -1.396568 H -5.262346 0.725342 -1.066842 H -6.314074 -0.042363 -2.312858 H -6.251744 -0.573339 -0.549388 NMA-30water-NPT-pos-1_06727 FINAL SINGLE POINT ENERGY -248.229193310792 Magnitude (Debye) : 4.37593 C -2.514837 -2.128763 -1.558697 H -1.889623 -1.938779 -2.406772 H -3.040169 -3.064378 -1.804610 H -1.946433 -2.242577 -0.657368 C -3.376102 -0.905967 -1.290435 O -2.933431 0.157981 -0.818012 N -4.595733 -1.101727 -1.739684 H -4.981160 -2.005730 -2.032922 C -5.721466 -0.188669 -1.399817 H -5.261508 0.730597 -1.079054 H -6.307777 -0.051088 -2.317350 H -6.240200 -0.563690 -0.545639 NMA-30water-NPT-pos-1_06728 FINAL SINGLE POINT ENERGY -248.230069311092 Magnitude (Debye) : 4.37082 C -2.521825 -2.116006 -1.563428 H -1.892919 -1.957573 -2.409856 H -3.075482 -3.037191 -1.767410 H -1.964238 -2.235158 -0.657918 C -3.370874 -0.907888 -1.293841 O -2.935425 0.162135 -0.817482 N -4.600509 -1.106052 -1.741861 H -4.974604 -2.018442 -2.037507 C -5.720562 -0.183166 -1.403789 H -5.260278 0.740972 -1.092490 H -6.302075 -0.060080 -2.316562 H -6.235132 -0.558501 -0.539244 NMA-30water-NPT-pos-1_06729 FINAL SINGLE POINT ENERGY -248.231188951147 Magnitude (Debye) : 4.35110 C -2.528981 -2.103416 -1.567718 H -1.889901 -1.973543 -2.417276 H -3.112627 -3.006976 -1.728916 H -1.974772 -2.231031 -0.655154 C -3.365636 -0.909727 -1.297752 O -2.937525 0.165658 -0.816872 N -4.606535 -1.109968 -1.743712 H -4.959609 -2.026457 -2.040535 C -5.718388 -0.177813 -1.408204 H -5.258696 0.755575 -1.107314 H -6.298664 -0.068730 -2.312353 H -6.235718 -0.556619 -0.531851 NMA-30water-NPT-pos-1_06730 FINAL SINGLE POINT ENERGY -248.231566815771 Magnitude (Debye) : 4.31748 C -2.535995 -2.091236 -1.571446 H -1.882262 -1.987291 -2.427774 H -3.151357 -2.976026 -1.691053 H -1.978299 -2.229660 -0.650423 C -3.360847 -0.911001 -1.302185 O -2.939800 0.168444 -0.816219 N -4.613434 -1.113317 -1.745126 H -4.937790 -2.030124 -2.042319 C -5.715019 -0.172762 -1.412633 H -5.257291 0.772416 -1.123770 H -6.299412 -0.076443 -2.307193 H -6.240130 -0.556127 -0.526296 NMA-30water-NPT-pos-1_06731 FINAL SINGLE POINT ENERGY -248.230665567913 Magnitude (Debye) : 4.27340 C -2.542427 -2.079782 -1.574555 H -1.873124 -1.999647 -2.438514 H -3.190844 -2.946182 -1.655563 H -1.976150 -2.230206 -0.646376 C -3.356958 -0.911233 -1.307135 O -2.942320 0.170421 -0.815552 N -4.620775 -1.115840 -1.745976 H -4.911755 -2.031640 -2.043814 C -5.710627 -0.168119 -1.416686 H -5.256764 0.789063 -1.142021 H -6.305705 -0.082766 -2.303216 H -6.246303 -0.555006 -0.525329 NMA-30water-NPT-pos-1_06732 FINAL SINGLE POINT ENERGY -248.228901945308 Magnitude (Debye) : 4.22452 C -2.547858 -2.069451 -1.577027 H -1.865917 -2.011318 -2.446489 H -3.229450 -2.918487 -1.623886 H -1.970114 -2.231702 -0.645871 C -3.354369 -0.909986 -1.312571 O -2.945132 0.171558 -0.814889 N -4.628113 -1.117241 -1.746137 H -4.884505 -2.034107 -2.046298 C -5.705475 -0.163939 -1.420169 H -5.257637 0.803342 -1.162005 H -6.317789 -0.087485 -2.301299 H -6.252512 -0.551650 -0.530634 NMA-30water-NPT-pos-1_06733 FINAL SINGLE POINT ENERGY -248.227146346165 Magnitude (Debye) : 4.17694 C -2.552006 -2.060658 -1.578842 H -1.863404 -2.022733 -2.449658 H -3.264834 -2.893271 -1.597138 H -1.961879 -2.233227 -0.651009 C -3.353390 -0.906915 -1.318443 O -2.948243 0.171874 -0.814235 N -4.635034 -1.117308 -1.745522 H -4.858694 -2.039847 -2.050811 C -5.699889 -0.160246 -1.423144 H -5.260011 0.813881 -1.183360 H -6.334471 -0.090625 -2.300754 H -6.257680 -0.545141 -0.542377 NMA-30water-NPT-pos-1_06734 FINAL SINGLE POINT ENERGY -248.225887570712 Magnitude (Debye) : 4.13509 C -2.554777 -2.053744 -1.579969 H -1.867117 -2.034044 -2.447534 H -3.294393 -2.870569 -1.576112 H -1.952652 -2.234052 -0.662575 C -3.354214 -0.901811 -1.324688 O -2.951615 0.171440 -0.813575 N -4.641180 -1.116023 -1.744121 H -4.836128 -2.048774 -2.057602 C -5.694221 -0.157047 -1.425888 H -5.263466 0.820377 -1.205440 H -6.353405 -0.092372 -2.299857 H -6.261496 -0.535334 -0.559127 NMA-30water-NPT-pos-1_06735 FINAL SINGLE POINT ENERGY -248.225086400297 Magnitude (Debye) : 4.10158 C -2.556267 -2.048900 -1.580356 H -1.877139 -2.045201 -2.441371 H -3.315849 -2.850576 -1.561264 H -1.942953 -2.233723 -0.679845 C -3.356903 -0.894646 -1.331251 O -2.955169 0.170380 -0.812877 N -4.646267 -1.113588 -1.742010 H -4.817822 -2.058171 -2.066004 C -5.688794 -0.154336 -1.428791 H -5.267132 0.823598 -1.227393 H -6.371807 -0.092989 -2.296818 H -6.264405 -0.522792 -0.578083 NMA-30water-NPT-pos-1_06736 FINAL SINGLE POINT ENERGY -248.224608505083 Magnitude (Debye) : 4.07822 C -2.556746 -2.046128 -1.579953 H -1.892174 -2.056043 -2.434049 H -3.327788 -2.833945 -1.552672 H -1.932558 -2.232094 -0.700687 C -3.361401 -0.885590 -1.338092 O -2.958811 0.168867 -0.812089 N -4.650085 -1.110322 -1.739328 H -4.804372 -2.064104 -2.074851 C -5.683876 -0.152096 -1.432243 H -5.269886 0.825097 -1.248302 H -6.387199 -0.092743 -2.290602 H -6.267410 -0.508567 -0.595603 NMA-30water-NPT-pos-1_06737 FINAL SINGLE POINT ENERGY -248.224660308466 Magnitude (Debye) : 4.06673 C -2.556605 -2.045242 -1.578728 H -1.909924 -2.066376 -2.429571 H -3.330001 -2.821879 -1.550031 H -1.920607 -2.229281 -0.721969 C -3.367550 -0.875015 -1.345199 O -2.962454 0.167121 -0.811143 N -4.652521 -1.106539 -1.736234 H -4.796213 -2.063250 -2.083066 C -5.679690 -0.150290 -1.436534 H -5.270654 0.826653 -1.267332 H -6.397955 -0.091882 -2.281341 H -6.271588 -0.493809 -0.608114 NMA-30water-NPT-pos-1_06738 FINAL SINGLE POINT ENERGY -248.225642570436 Magnitude (Debye) : 4.06873 C -2.556247 -2.045913 -1.576707 H -1.927910 -2.075992 -2.431952 H -3.323570 -2.816031 -1.552662 H -1.905969 -2.225528 -0.740363 C -3.375112 -0.863454 -1.352579 O -2.966034 0.165390 -0.809958 N -4.653575 -1.102450 -1.732878 H -4.793662 -2.054094 -2.090076 C -5.676427 -0.148850 -1.441756 H -5.268742 0.829566 -1.283853 H -6.403581 -0.090620 -2.270365 H -6.277397 -0.479307 -0.613218 NMA-30water-NPT-pos-1_06739 FINAL SINGLE POINT ENERGY -248.227457426279 Magnitude (Debye) : 4.08536 C -2.555939 -2.047745 -1.574019 H -1.944571 -2.084625 -2.443601 H -3.310608 -2.818214 -1.559576 H -1.887884 -2.221000 -0.753431 C -3.383778 -0.851538 -1.360244 O -2.969518 0.163932 -0.808447 N -4.653369 -1.098131 -1.729379 H -4.796875 -2.037366 -2.096020 C -5.674266 -0.147670 -1.447755 H -5.264065 0.834104 -1.297495 H -6.404749 -0.089143 -2.259959 H -6.284158 -0.465193 -0.610498 NMA-30water-NPT-pos-1_06740 FINAL SINGLE POINT ENERGY -248.229277766828 Magnitude (Debye) : 4.11737 C -2.555717 -2.050356 -1.570913 H -1.959982 -2.091888 -2.464058 H -3.293623 -2.829870 -1.569565 H -1.866618 -2.215609 -0.760553 C -3.393172 -0.839927 -1.368186 O -2.972892 0.162988 -0.806535 N -4.652139 -1.093523 -1.725814 H -4.805823 -2.015893 -2.101773 C -5.673349 -0.146592 -1.454162 H -5.257182 0.839404 -1.308151 H -6.403059 -0.087611 -2.252902 H -6.290118 -0.451033 -0.601530 NMA-30water-NPT-pos-1_06741 FINAL SINGLE POINT ENERGY -248.230102468386 Magnitude (Debye) : 4.16544 C -2.555429 -2.053458 -1.567721 H -1.975574 -2.097265 -2.490067 H -3.274614 -2.851330 -1.581294 H -1.843701 -2.209011 -0.763080 C -3.402842 -0.829230 -1.376344 O -2.976154 0.162749 -0.804168 N -4.650212 -1.088479 -1.722233 H -4.820284 -1.993805 -2.108708 C -5.673754 -0.145422 -1.460506 H -5.249102 0.843898 -1.315929 H -6.400495 -0.086183 -2.251782 H -6.293093 -0.436196 -0.589141 NMA-30water-NPT-pos-1_06742 FINAL SINGLE POINT ENERGY -248.229682163327 Magnitude (Debye) : 4.22913 C -2.554877 -2.056900 -1.564789 H -1.993112 -2.100200 -2.516941 H -3.254374 -2.881219 -1.593369 H -1.821507 -2.200766 -0.763621 C -3.412265 -0.819941 -1.384586 O -2.979302 0.163337 -0.801334 N -4.647981 -1.082879 -1.718687 H -4.839727 -1.974955 -2.118106 C -5.675482 -0.143948 -1.466353 H -5.240978 0.846000 -1.321098 H -6.398631 -0.085041 -2.258176 H -6.291251 -0.420235 -0.576434 NMA-30water-NPT-pos-1_06743 FINAL SINGLE POINT ENERGY -248.228338619991 Magnitude (Debye) : 4.30574 C -2.553945 -2.060648 -1.562416 H -2.013762 -2.100211 -2.540178 H -3.232487 -2.916447 -1.604365 H -1.802457 -2.190531 -0.764975 C -3.420847 -0.812399 -1.392692 O -2.982324 0.164791 -0.798061 N -4.645883 -1.076751 -1.715282 H -4.863061 -1.961104 -2.130345 C -5.678473 -0.141980 -1.471425 H -5.233799 0.844751 -1.324032 H -6.397931 -0.084416 -2.271999 H -6.283654 -0.403108 -0.565997 NMA-30water-NPT-pos-1_06744 FINAL SINGLE POINT ENERGY -248.226351097525 Magnitude (Debye) : 4.38873 C -2.552636 -2.064728 -1.560828 H -2.037661 -2.096976 -2.556589 H -3.207986 -2.952933 -1.612892 H -1.788296 -2.178177 -0.769264 C -3.427969 -0.806780 -1.400370 O -2.985202 0.167063 -0.794424 N -4.644381 -1.070327 -1.712206 H -4.888428 -1.951200 -2.144469 C -5.682629 -0.139374 -1.475649 H -5.228177 0.840209 -1.325178 H -6.397600 -0.084561 -2.291411 H -6.270519 -0.385240 -0.559395 NMA-30water-NPT-pos-1_06745 FINAL SINGLE POINT ENERGY -248.224079966161 Magnitude (Debye) : 4.46870 C -2.551065 -2.069149 -1.560172 H -2.063893 -2.090380 -2.564860 H -3.180170 -2.986651 -1.617714 H -1.779644 -2.163809 -0.777472 C -3.433061 -0.803121 -1.407293 O -2.987923 0.170036 -0.790528 N -4.643931 -1.063964 -1.709699 H -4.913397 -1.942422 -2.158552 C -5.687814 -0.136048 -1.479147 H -5.224273 0.833527 -1.325028 H -6.396088 -0.085674 -2.313398 H -6.253248 -0.367485 -0.556894 NMA-30water-NPT-pos-1_06746 FINAL SINGLE POINT ENERGY -248.221964965301 Magnitude (Debye) : 4.53554 C -2.549433 -2.073862 -1.560503 H -2.090664 -2.080528 -2.565752 H -3.149137 -3.014510 -1.617888 H -1.775843 -2.147714 -0.789315 C -3.435695 -0.801362 -1.413137 O -2.990498 0.173543 -0.786499 N -4.644912 -1.058006 -1.707990 H -4.935501 -1.931969 -2.170558 C -5.693855 -0.131983 -1.482186 H -5.221856 0.826705 -1.324097 H -6.391906 -0.087805 -2.334685 H -6.234280 -0.351016 -0.557407 NMA-30water-NPT-pos-1_06747 FINAL SINGLE POINT ENERGY -248.220451793879 Magnitude (Debye) : 4.58087 C -2.548000 -2.078735 -1.561790 H -2.115589 -2.067723 -2.561990 H -3.115939 -3.034880 -1.612870 H -1.775049 -2.130279 -0.803383 C -3.435674 -0.801385 -1.417626 O -2.992966 0.177389 -0.782476 N -4.647557 -1.052685 -1.707238 H -4.952822 -1.918342 -2.179096 C -5.700540 -0.127203 -1.485088 H -5.220508 0.822049 -1.322912 H -6.384287 -0.090809 -2.352575 H -6.216700 -0.337133 -0.558783 NMA-30water-NPT-pos-1_06748 FINAL SINGLE POINT ENERGY -248.219898083423 Magnitude (Debye) : 4.60006 C -2.547034 -2.083554 -1.563915 H -2.136105 -2.052427 -2.557687 H -3.082485 -3.047794 -1.602566 H -1.774636 -2.111877 -0.817569 C -3.433078 -0.803049 -1.420556 O -2.995391 0.181363 -0.778593 N -4.651892 -1.048064 -1.707492 H -4.964369 -1.901830 -2.183831 C -5.707624 -0.121742 -1.488131 H -5.219927 0.821444 -1.321996 H -6.373538 -0.094341 -2.365503 H -6.203581 -0.326983 -0.558597 NMA-30water-NPT-pos-1_06749 FINAL SINGLE POINT ENERGY -248.220402187136 Magnitude (Debye) : 4.59261 C -2.546716 -2.088032 -1.566712 H -2.150071 -2.035236 -2.557085 H -3.051247 -3.054854 -1.587310 H -1.771942 -2.092790 -0.829812 C -3.428258 -0.806200 -1.421798 O -2.997851 0.185261 -0.774981 N -4.657722 -1.044042 -1.708685 H -4.970239 -1.884490 -2.185582 C -5.714860 -0.115625 -1.491427 H -5.220213 0.825725 -1.321840 H -6.361075 -0.097914 -2.373302 H -6.197191 -0.321241 -0.555318 NMA-30water-NPT-pos-1_06750 FINAL SINGLE POINT ENERGY -248.221687533058 Magnitude (Debye) : 4.56269 C -2.547038 -2.091824 -1.570035 H -2.156435 -2.016944 -2.562802 H -3.024822 -3.058788 -1.567779 H -1.765208 -2.073217 -0.838983 C -3.421767 -0.810666 -1.421293 O -3.000410 0.188883 -0.771755 N -4.664648 -1.040374 -1.710641 H -4.971506 -1.869718 -2.186135 C -5.722011 -0.108866 -1.494841 H -5.221966 0.834440 -1.322847 H -6.349215 -0.100984 -2.377163 H -6.198430 -0.319885 -0.549276 NMA-30water-NPT-pos-1_06751 FINAL SINGLE POINT ENERGY -248.223272786813 Magnitude (Debye) : 4.51800 C -2.547748 -2.094570 -1.573812 H -2.155629 -1.998665 -2.574560 H -3.005343 -3.062513 -1.544871 H -1.754251 -2.053389 -0.845432 C -3.414275 -0.816247 -1.419033 O -3.003102 0.192050 -0.769017 N -4.672140 -1.036762 -1.713119 H -4.969794 -1.861206 -2.187625 C -5.728858 -0.101489 -1.498016 H -5.226113 0.846120 -1.325247 H -6.340696 -0.103042 -2.379237 H -6.206803 -0.322203 -0.542690 NMA-30water-NPT-pos-1_06752 FINAL SINGLE POINT ENERGY -248.224879029572 Magnitude (Debye) : 4.46678 C -2.548420 -2.095973 -1.578038 H -2.149369 -1.981876 -2.589425 H -2.993884 -3.067862 -1.519602 H -1.740430 -2.033705 -0.850815 C -3.406470 -0.822712 -1.415053 O -3.005917 0.194604 -0.766846 N -4.679621 -1.032981 -1.715897 H -4.966536 -1.861252 -2.191492 C -5.735220 -0.093556 -1.500521 H -5.233554 0.858896 -1.329021 H -6.337944 -0.103692 -2.381784 H -6.220889 -0.327033 -0.538740 NMA-30water-NPT-pos-1_06753 FINAL SINGLE POINT ENERGY -248.226383861951 Magnitude (Debye) : 4.41455 C -2.548589 -2.095887 -1.582715 H -2.140020 -1.968226 -2.603331 H -2.990137 -3.074609 -1.493102 H -1.725951 -2.014783 -0.857332 C -3.398996 -0.829798 -1.409421 O -3.008796 0.196414 -0.765295 N -4.686565 -1.028994 -1.718843 H -4.962380 -1.869292 -2.197567 C -5.740981 -0.085188 -1.502036 H -5.244812 0.871156 -1.333869 H -6.342261 -0.102669 -2.386100 H -6.238942 -0.333083 -0.540354 NMA-30water-NPT-pos-1_06754 FINAL SINGLE POINT ENERGY -248.227669303704 Magnitude (Debye) : 4.36327 C -2.547884 -2.094350 -1.587789 H -2.129921 -1.959230 -2.612726 H -2.992601 -3.080514 -1.466647 H -1.712983 -1.997375 -0.866861 C -3.392416 -0.837220 -1.402238 O -3.011647 0.197383 -0.764384 N -4.692542 -1.024956 -1.721930 H -4.957232 -1.881966 -2.204099 C -5.746137 -0.076576 -1.502486 H -5.259837 0.882029 -1.339238 H -6.353333 -0.099816 -2.391817 H -6.259360 -0.339212 -0.549329 NMA-30water-NPT-pos-1_06755 FINAL SINGLE POINT ENERGY -248.228831942118 Magnitude (Debye) : 4.31369 C -2.546098 -2.091547 -1.593133 H -2.120939 -1.955989 -2.615622 H -2.999159 -3.082387 -1.441631 H -1.702977 -1.982226 -0.880383 C -3.387215 -0.844694 -1.393653 O -3.014376 0.197450 -0.764102 N -4.697231 -1.021109 -1.725189 H -4.950813 -1.894713 -2.208692 C -5.750802 -0.067977 -1.502063 H -5.277983 0.891583 -1.344394 H -6.369381 -0.095042 -2.397097 H -6.280978 -0.344628 -0.565935 NMA-30water-NPT-pos-1_06756 FINAL SINGLE POINT ENERGY -248.230180807506 Magnitude (Debye) : 4.26690 C -2.543202 -2.087728 -1.598558 H -2.114251 -1.959043 -2.612037 H -3.007719 -3.077404 -1.419412 H -1.696311 -1.969933 -0.897731 C -3.383793 -0.851955 -1.383859 O -3.016906 0.196589 -0.764406 N -4.700415 -1.017659 -1.728643 H -4.943169 -1.903563 -2.209363 C -5.755172 -0.059684 -1.501150 H -5.298163 0.900711 -1.348519 H -6.387824 -0.088319 -2.399593 H -6.303206 -0.348990 -0.588882 NMA-30water-NPT-pos-1_06757 FINAL SINGLE POINT ENERGY -248.231770708626 Magnitude (Debye) : 4.22548 C -2.539341 -2.083139 -1.603832 H -2.110267 -1.968332 -2.604036 H -3.016651 -3.064051 -1.401095 H -1.692195 -1.960836 -0.917605 C -3.382467 -0.858779 -1.373100 O -3.019189 0.194818 -0.765224 N -4.701984 -1.014694 -1.732273 H -4.934854 -1.906241 -2.205161 C -5.759455 -0.051981 -1.500205 H -5.319132 0.910673 -1.350814 H -6.406049 -0.079690 -2.397505 H -6.326025 -0.352436 -0.615581 NMA-30water-NPT-pos-1_06758 FINAL SINGLE POINT ENERGY -248.233350684609 Magnitude (Debye) : 4.19304 C -2.534800 -2.077973 -1.608700 H -2.108681 -1.983270 -2.595404 H -3.025035 -3.042569 -1.387341 H -1.688844 -1.954984 -0.937825 C -3.383454 -0.864998 -1.361660 O -3.021206 0.192192 -0.766463 N -4.701922 -1.012145 -1.736001 H -4.926889 -1.902620 -2.196366 C -5.763809 -0.045092 -1.499650 H -5.339825 0.922436 -1.350596 H -6.421985 -0.069291 -2.390277 H -6.349794 -0.355484 -0.642688 NMA-30water-NPT-pos-1_06759 FINAL SINGLE POINT ENERGY -248.234519771261 Magnitude (Debye) : 4.17302 C -2.529927 -2.072329 -1.612920 H -2.108749 -2.002916 -2.590741 H -3.032751 -3.015010 -1.378225 H -1.683959 -1.952168 -0.955846 C -3.386853 -0.870501 -1.349848 O -3.022956 0.188806 -0.768008 N -4.700299 -1.009790 -1.739683 H -4.920635 -1.894752 -2.184405 C -5.768302 -0.039140 -1.499770 H -5.359616 0.936048 -1.347366 H -6.434413 -0.057354 -2.378838 H -6.374831 -0.358796 -0.666937 NMA-30water-NPT-pos-1_06760 FINAL SINGLE POINT ENERGY -248.235101828564 Magnitude (Debye) : 4.16848 C -2.525010 -2.066191 -1.616322 H -2.109837 -2.026194 -2.593872 H -3.040424 -2.984953 -1.373194 H -1.675538 -1.952038 -0.969518 C -3.392626 -0.875235 -1.337980 O -3.024432 0.184791 -0.769737 N -4.697243 -1.007285 -1.743135 H -4.917604 -1.886385 -2.171487 C -5.772912 -0.034153 -1.500635 H -5.378359 0.950414 -1.340820 H -6.443065 -0.044199 -2.365488 H -6.400860 -0.362862 -0.686037 NMA-30water-NPT-pos-1_06761 FINAL SINGLE POINT ENERGY -248.235161493293 Magnitude (Debye) : 4.18075 C -2.520155 -2.059453 -1.618881 H -2.112058 -2.052008 -2.606047 H -3.049147 -2.956773 -1.371190 H -1.662766 -1.954251 -0.977857 C -3.400583 -0.879188 -1.326355 O -3.025612 0.180307 -0.771518 N -4.692948 -1.004267 -1.746176 H -4.919111 -1.881631 -2.159831 C -5.777553 -0.030102 -1.502080 H -5.396202 0.963613 -1.330834 H -6.448502 -0.030206 -2.353464 H -6.426634 -0.367758 -0.699225 NMA-30water-NPT-pos-1_06762 FINAL SINGLE POINT ENERGY -248.234711474183 Magnitude (Debye) : 4.20842 C -2.515266 -2.052013 -1.620722 H -2.116467 -2.079150 -2.625185 H -3.059869 -2.934414 -1.370984 H -1.646508 -1.958549 -0.981393 C -3.410378 -0.882384 -1.315240 O -3.026452 0.175535 -0.773212 N -4.687681 -1.000508 -1.748706 H -4.925772 -1.882863 -2.150633 C -5.782114 -0.026954 -1.503773 H -5.413301 0.973580 -1.317452 H -6.451723 -0.015784 -2.346169 H -6.450050 -0.373151 -0.707199 NMA-30water-NPT-pos-1_06763 FINAL SINGLE POINT ENERGY -248.233476284840 Magnitude (Debye) : 4.24716 C -2.510167 -2.043910 -1.622035 H -2.124590 -2.106153 -2.646807 H -3.072605 -2.920016 -1.371625 H -1.629024 -1.964716 -0.981874 C -3.421530 -0.884869 -1.304853 O -3.026892 0.170667 -0.774682 N -4.681820 -0.996030 -1.750757 H -4.937107 -1.889207 -2.143463 C -5.786501 -0.024699 -1.505354 H -5.429603 0.978790 -1.300875 H -6.453536 -0.001335 -2.346184 H -6.468725 -0.378529 -0.711548 NMA-30water-NPT-pos-1_06764 FINAL SINGLE POINT ENERGY -248.231241944822 Magnitude (Debye) : 4.29124 C -2.504774 -2.035397 -1.622980 H -2.137697 -2.131299 -2.665895 H -3.085979 -2.913223 -1.372710 H -1.613117 -1.972476 -0.981529 C -3.433455 -0.886708 -1.295356 O -3.026877 0.165895 -0.775790 N -4.675852 -0.991074 -1.752480 H -4.951608 -1.897038 -2.136667 C -5.790678 -0.023361 -1.506570 H -5.444764 0.978689 -1.281462 H -6.453937 0.012752 -2.354369 H -6.480699 -0.383503 -0.714088 NMA-30water-NPT-pos-1_06765 FINAL SINGLE POINT ENERGY -248.228357318124 Magnitude (Debye) : 4.33558 C -2.499195 -2.026901 -1.623635 H -2.156308 -2.152804 -2.678481 H -3.097532 -2.911708 -1.374297 H -1.601200 -1.981407 -0.982330 C -3.445505 -0.887976 -1.286856 O -3.026375 0.161400 -0.776402 N -4.670348 -0.985961 -1.754075 H -4.967279 -1.901992 -2.128394 C -5.794684 -0.022981 -1.507361 H -5.458202 0.973786 -1.259703 H -6.451927 0.026082 -2.369571 H -6.484976 -0.388033 -0.716330 NMA-30water-NPT-pos-1_06766 FINAL SINGLE POINT ENERGY -248.225509286665 Magnitude (Debye) : 4.37670 C -2.493732 -2.018905 -1.624003 H -2.180054 -2.169083 -2.682540 H -3.104588 -2.912432 -1.376560 H -1.594642 -1.990926 -0.985500 C -3.457020 -0.888752 -1.279411 O -3.025394 0.157342 -0.776402 N -4.665897 -0.980961 -1.755739 H -4.982248 -1.900841 -2.117427 C -5.798594 -0.023590 -1.507848 H -5.469223 0.965426 -1.236192 H -6.445921 0.038267 -2.389103 H -6.481793 -0.392539 -0.719162 NMA-30water-NPT-pos-1_06767 FINAL SINGLE POINT ENERGY -248.223277540549 Magnitude (Debye) : 4.41229 C -2.488822 -2.011829 -1.624025 H -2.207766 -2.178965 -2.678361 H -3.105107 -2.912826 -1.379491 H -1.593449 -2.000326 -0.991295 C -3.467377 -0.889109 -1.273034 O -3.023979 0.153849 -0.775689 N -4.663036 -0.976219 -1.757619 H -4.995218 -1.892470 -2.103543 C -5.802460 -0.025178 -1.508277 H -5.477193 0.955312 -1.211614 H -6.434471 0.048965 -2.409690 H -6.472623 -0.397911 -0.722682 NMA-30water-NPT-pos-1_06768 FINAL SINGLE POINT ENERGY -248.221674223959 Magnitude (Debye) : 4.44027 C -2.484968 -2.005959 -1.623589 H -2.237669 -2.181839 -2.668545 H -3.098185 -2.911459 -1.382750 H -1.596239 -2.008842 -0.999016 C -3.476041 -0.889107 -1.267704 O -3.022205 0.151017 -0.774195 N -4.662172 -0.971720 -1.759793 H -5.005752 -1.878195 -2.087527 C -5.806246 -0.027663 -1.508921 H -5.481720 0.944921 -1.186765 H -6.416881 0.057957 -2.428400 H -6.459940 -0.405395 -0.726255 NMA-30water-NPT-pos-1_06769 FINAL SINGLE POINT ENERGY -248.220428372253 Magnitude (Debye) : 4.45852 C -2.482664 -2.001411 -1.622533 H -2.267658 -2.177675 -2.657593 H -3.084208 -2.908291 -1.385658 H -1.600542 -2.015703 -1.007251 C -3.482608 -0.888780 -1.263378 O -3.020156 0.148897 -0.771882 N -4.663508 -0.967302 -1.762252 H -5.014370 -1.861610 -2.070996 C -5.809809 -0.030881 -1.509987 H -5.482776 0.935042 -1.162580 H -6.393513 0.065202 -2.443291 H -6.446701 -0.416321 -0.728836 NMA-30water-NPT-pos-1_06770 FINAL SINGLE POINT ENERGY -248.219754900577 Magnitude (Debye) : 4.46463 C -2.482293 -1.998135 -1.620682 H -2.295694 -2.166856 -2.650745 H -3.064745 -2.904636 -1.387288 H -1.603457 -2.020175 -1.014381 C -3.486839 -0.888137 -1.259998 O -3.017908 0.147506 -0.768745 N -4.667003 -0.962706 -1.764912 H -5.022335 -1.847765 -2.055985 C -5.812919 -0.034617 -1.511531 H -5.480728 0.925631 -1.140107 H -6.365812 0.070880 -2.453753 H -6.435609 -0.431700 -0.729615 NMA-30water-NPT-pos-1_06771 FINAL SINGLE POINT ENERGY -248.220293526833 Magnitude (Debye) : 4.45666 C -2.484026 -1.995962 -1.617933 H -2.320236 -2.149852 -2.651980 H -3.042215 -2.902862 -1.386644 H -1.602631 -2.021556 -1.019286 C -3.488670 -0.887153 -1.257506 O -3.015517 0.146822 -0.764812 N -4.672401 -0.957705 -1.767647 H -5.030951 -1.841305 -2.044225 C -5.815326 -0.038663 -1.513396 H -5.476252 0.916046 -1.120388 H -6.336122 0.075397 -2.460558 H -6.428418 -0.451775 -0.728719 NMA-30water-NPT-pos-1_06772 FINAL SINGLE POINT ENERGY -248.222126616692 Magnitude (Debye) : 4.43269 C -2.487766 -1.994680 -1.614349 H -2.340519 -2.126973 -2.661989 H -3.019302 -2.905706 -1.382931 H -1.597189 -2.019182 -1.021945 C -3.488212 -0.885785 -1.255842 O -3.013020 0.146795 -0.760130 N -4.679312 -0.952281 -1.770359 H -5.040546 -1.844057 -2.036379 C -5.816823 -0.042873 -1.515225 H -5.470167 0.905495 -1.104271 H -6.307314 0.079366 -2.465575 H -6.425618 -0.475782 -0.727530 NMA-30water-NPT-pos-1_06773 FINAL SINGLE POINT ENERGY -248.224373540522 Magnitude (Debye) : 4.39188 C -2.493195 -1.994121 -1.610167 H -2.356499 -2.098493 -2.677658 H -2.998187 -2.915195 -1.375876 H -1.588087 -2.012476 -1.023539 C -3.485722 -0.883980 -1.254951 O -3.010435 0.147356 -0.754756 N -4.687296 -0.946696 -1.772998 H -5.049991 -1.853919 -2.031824 C -5.817302 -0.047191 -1.516574 H -5.463268 0.893494 -1.092221 H -6.282228 0.083513 -2.471030 H -6.426687 -0.502082 -0.728332 NMA-30water-NPT-pos-1_06774 FINAL SINGLE POINT ENERGY -248.226233339909 Magnitude (Debye) : 4.33634 C -2.499899 -1.994212 -1.605701 H -2.368583 -2.065071 -2.693561 H -2.979920 -2.931529 -1.365966 H -1.577675 -2.001071 -1.025962 C -3.481587 -0.881686 -1.254782 O -3.007784 0.148420 -0.748752 N -4.695883 -0.941414 -1.775556 H -5.057267 -1.866161 -2.029185 C -5.816795 -0.051625 -1.517081 H -5.456201 0.880183 -1.084203 H -6.263038 0.088508 -2.478443 H -6.430665 -0.528582 -0.733525 NMA-30water-NPT-pos-1_06775 FINAL SINGLE POINT ENERGY -248.227552105390 Magnitude (Debye) : 4.27190 C -2.507491 -1.994991 -1.601226 H -2.377357 -2.028032 -2.704202 H -2.964335 -2.952661 -1.354448 H -1.568782 -1.984941 -1.031071 C -3.476281 -0.878857 -1.255282 O -3.005100 0.149898 -0.742179 N -4.704569 -0.936918 -1.778032 H -5.060508 -1.875853 -2.027117 C -5.815491 -0.056208 -1.516613 H -5.449406 0.866394 -1.079657 H -6.250808 0.094776 -2.487719 H -6.436691 -0.553240 -0.744848 NMA-30water-NPT-pos-1_06776 FINAL SINGLE POINT ENERGY -248.228732578623 Magnitude (Debye) : 4.20696 C -2.515672 -1.996554 -1.596917 H -2.383424 -1.989319 -2.705697 H -2.950546 -2.974950 -1.343022 H -1.563834 -1.964452 -1.040077 C -3.470331 -0.875464 -1.256396 O -3.002437 0.151697 -0.735106 N -4.712823 -0.933584 -1.780410 H -5.058703 -1.879670 -2.024777 C -5.813711 -0.060945 -1.515311 H -5.443140 0.853490 -1.077602 H -6.245446 0.102398 -2.497053 H -6.444337 -0.574457 -0.762929 NMA-30water-NPT-pos-1_06777 FINAL SINGLE POINT ENERGY -248.229910718756 Magnitude (Debye) : 4.14940 C -2.524232 -1.998977 -1.592838 H -2.387309 -1.951192 -2.696596 H -2.937623 -2.994439 -1.333406 H -1.564249 -1.940330 -1.053218 C -3.464266 -0.871483 -1.258052 O -2.999862 0.153724 -0.727609 N -4.720113 -0.931607 -1.782657 H -5.051931 -1.876732 -2.021995 C -5.811834 -0.065790 -1.513516 H -5.437573 0.842957 -1.076844 H -6.246027 0.111157 -2.503715 H -6.453705 -0.591321 -0.787142 NMA-30water-NPT-pos-1_06778 FINAL SINGLE POINT ENERGY -248.230865292872 Magnitude (Debye) : 4.10540 C -2.533039 -2.002241 -1.588955 H -2.389401 -1.915876 -2.678105 H -2.925059 -3.008037 -1.326950 H -1.570144 -1.913559 -1.069683 C -3.458574 -0.866903 -1.260151 O -2.997445 0.155889 -0.719775 N -4.725919 -0.930967 -1.784711 H -5.041294 -1.868801 -2.019266 C -5.810206 -0.070612 -1.511643 H -5.432921 0.835881 -1.076251 H -6.251223 0.120681 -2.505174 H -6.465373 -0.603683 -0.815747 NMA-30water-NPT-pos-1_06779 FINAL SINGLE POINT ENERGY -248.231072610579 Magnitude (Debye) : 4.07891 C -2.542015 -2.006201 -1.585146 H -2.389907 -1.885223 -2.653916 H -2.912963 -3.014271 -1.324387 H -1.580340 -1.885236 -1.087737 C -3.453668 -0.861716 -1.262568 O -2.995242 0.158101 -0.711707 N -4.729772 -0.931439 -1.786480 H -5.028650 -1.859945 -2.017635 C -5.809065 -0.075206 -1.510058 H -5.429571 0.832507 -1.074991 H -6.259645 0.130599 -2.499963 H -6.480179 -0.612070 -0.846234 NMA-30water-NPT-pos-1_06780 FINAL SINGLE POINT ENERGY -248.230409288604 Magnitude (Debye) : 4.07186 C -2.551115 -2.010576 -1.581229 H -2.388847 -1.860497 -2.629513 H -2.902066 -3.013649 -1.325723 H -1.592684 -1.856466 -1.105038 C -3.449862 -0.855923 -1.265147 O -2.993292 0.160271 -0.703512 N -4.731296 -0.932666 -1.787857 H -5.016065 -1.855272 -2.018357 C -5.808519 -0.079321 -1.508993 H -5.428095 0.832106 -1.072623 H -6.270067 0.140660 -2.488118 H -6.498837 -0.617386 -0.875871 NMA-30water-NPT-pos-1_06781 FINAL SINGLE POINT ENERGY -248.229383497158 Magnitude (Debye) : 4.08396 C -2.560267 -2.014952 -1.577038 H -2.386154 -1.842371 -2.610706 H -2.893617 -3.008673 -1.330240 H -1.604738 -1.828320 -1.119127 C -3.447360 -0.849546 -1.267721 O -2.991615 0.162320 -0.695295 N -4.730275 -0.934321 -1.788756 H -5.005003 -1.858524 -2.022307 C -5.808574 -0.082737 -1.508500 H -5.429137 0.833230 -1.069024 H -6.281554 0.150810 -2.471208 H -6.521412 -0.620487 -0.902331 NMA-30water-NPT-pos-1_06782 FINAL SINGLE POINT ENERGY -248.228470710254 Magnitude (Debye) : 4.11234 C -2.569318 -2.018791 -1.572530 H -2.381896 -1.831198 -2.601526 H -2.889154 -3.003348 -1.336670 H -1.614657 -1.801914 -1.128011 C -3.446257 -0.842641 -1.270126 O -2.990217 0.164181 -0.687149 N -4.726712 -0.936273 -1.789157 H -4.995667 -1.869749 -2.029389 C -5.809186 -0.085337 -1.508458 H -5.433212 0.834211 -1.064202 H -6.293504 0.161197 -2.452051 H -6.546891 -0.621801 -0.924151 NMA-30water-NPT-pos-1_06783 FINAL SINGLE POINT ENERGY -248.227785686076 Magnitude (Debye) : 4.15239 C -2.577996 -2.021511 -1.567853 H -2.376529 -1.827394 -2.602574 H -2.890076 -3.001908 -1.343583 H -1.621897 -1.778554 -1.130612 C -3.446544 -0.835305 -1.272219 O -2.989101 0.165807 -0.679147 N -4.720827 -0.938603 -1.789116 H -4.987076 -1.885175 -2.038498 C -5.810320 -0.087144 -1.508638 H -5.440532 0.833674 -1.058128 H -6.305564 0.172091 -2.434083 H -6.573146 -0.621251 -0.940818 NMA-30water-NPT-pos-1_06784 FINAL SINGLE POINT ENERGY -248.227343092531 Magnitude (Debye) : 4.19948 C -2.585966 -2.022642 -1.563305 H -2.370931 -1.831534 -2.611048 H -2.897084 -3.006863 -1.349912 H -1.627293 -1.759771 -1.126854 C -3.448121 -0.827683 -1.273888 O -2.988281 0.167181 -0.671339 N -4.713015 -0.941466 -1.788732 H -4.977784 -1.899419 -2.048074 C -5.811980 -0.088301 -1.508803 H -5.450920 0.830883 -1.050642 H -6.317373 0.183684 -2.420464 H -6.597386 -0.618495 -0.952531 NMA-30water-NPT-pos-1_06785 FINAL SINGLE POINT ENERGY -248.227287278636 Magnitude (Debye) : 4.24984 C -2.592939 -2.022007 -1.559210 H -2.366160 -1.844063 -2.622320 H -2.909798 -3.017442 -1.355286 H -1.632506 -1.747161 -1.117426 C -3.450812 -0.819951 -1.275058 O -2.987788 0.168308 -0.663754 N -4.703789 -0.944926 -1.788110 H -4.966598 -1.907986 -2.056756 C -5.814219 -0.089016 -1.508825 H -5.463823 0.825856 -1.041452 H -6.328235 0.195851 -2.413170 H -6.616890 -0.613306 -0.959831 NMA-30water-NPT-pos-1_06786 FINAL SINGLE POINT ENERGY -248.227579092426 Magnitude (Debye) : 4.30052 C -2.598749 -2.019767 -1.555809 H -2.363119 -1.864913 -2.631779 H -2.926885 -3.029818 -1.359895 H -1.639225 -1.742081 -1.103385 C -3.454369 -0.812306 -1.275676 O -2.987666 0.169217 -0.656407 N -4.693723 -0.948884 -1.787333 H -4.952959 -1.908676 -2.063794 C -5.817112 -0.089500 -1.508732 H -5.478403 0.819262 -1.030231 H -6.336927 0.208000 -2.412492 H -6.629657 -0.605875 -0.963308 NMA-30water-NPT-pos-1_06787 FINAL SINGLE POINT ENERGY -248.228026226200 Magnitude (Debye) : 4.34971 C -2.603376 -2.016306 -1.553231 H -2.362297 -1.893304 -2.636066 H -2.946633 -3.038919 -1.364051 H -1.648530 -1.745366 -1.085805 C -3.458474 -0.804933 -1.275700 O -2.987967 0.169951 -0.649304 N -4.683403 -0.953053 -1.786442 H -4.937054 -1.902024 -2.069226 C -5.820707 -0.089915 -1.508691 H -5.493670 0.812109 -1.016762 H -6.341843 0.219127 -2.417210 H -6.634829 -0.596964 -0.963410 NMA-30water-NPT-pos-1_06788 FINAL SINGLE POINT ENERGY -248.228364511368 Magnitude (Debye) : 4.39723 C -2.606916 -2.012071 -1.551488 H -2.363645 -1.927757 -2.633649 H -2.967557 -3.040407 -1.367790 H -1.660574 -1.757177 -1.065550 C -3.462743 -0.797991 -1.275084 O -2.988733 0.170559 -0.642447 N -4.673377 -0.956990 -1.785428 H -4.919779 -1.891158 -2.073896 C -5.824950 -0.090349 -1.508934 H -5.508641 0.805346 -1.001130 H -6.341424 0.228067 -2.425266 H -6.632828 -0.587900 -0.960347 NMA-30water-NPT-pos-1_06789 FINAL SINGLE POINT ENERGY -248.228446748781 Magnitude (Debye) : 4.44422 C -2.609549 -2.007456 -1.550485 H -2.366541 -1.966255 -2.624978 H -2.988805 -3.031865 -1.370710 H -1.674587 -1.777010 -1.043170 C -3.466745 -0.791594 -1.273777 O -2.989991 0.171090 -0.635836 N -4.664126 -0.960157 -1.784244 H -4.902526 -1.880969 -2.079267 C -5.829652 -0.090811 -1.509669 H -5.522483 0.799493 -0.983879 H -6.334637 0.233798 -2.434539 H -6.625237 -0.580444 -0.954091 NMA-30water-NPT-pos-1_06790 FINAL SINGLE POINT ENERGY -248.228185835877 Magnitude (Debye) : 4.49102 C -2.611486 -2.002735 -1.550026 H -2.369842 -2.006498 -2.612310 H -3.010358 -3.013214 -1.371966 H -1.689161 -1.803825 -1.018950 C -3.470024 -0.785816 -1.271726 O -2.991752 0.171591 -0.629463 N -4.656065 -0.962065 -1.782836 H -4.886690 -1.876222 -2.086863 C -5.834494 -0.091252 -1.511018 H -5.534600 0.794488 -0.966055 H -6.321304 0.235693 -2.443443 H -6.614369 -0.576478 -0.944523 NMA-30water-NPT-pos-1_06791 FINAL SINGLE POINT ENERGY -248.227748417247 Magnitude (Debye) : 4.53394 C -2.612915 -1.998027 -1.549837 H -2.372046 -2.046224 -2.599094 H -3.033088 -2.986618 -1.370390 H -1.702761 -1.836270 -0.993112 C -3.472150 -0.780699 -1.268899 O -2.994008 0.172111 -0.623303 N -4.649552 -0.962457 -1.781205 H -4.873012 -1.879015 -2.097403 C -5.839083 -0.091616 -1.512959 H -5.544629 0.789803 -0.949074 H -6.302220 0.233649 -2.451268 H -6.602543 -0.577557 -0.931767 NMA-30water-NPT-pos-1_06792 FINAL SINGLE POINT ENERGY -248.227098820787 Magnitude (Debye) : 4.56419 C -2.613934 -1.993309 -1.549627 H -2.371609 -2.083481 -2.588813 H -3.058639 -2.955927 -1.364700 H -1.714328 -1.872902 -0.966109 C -3.472765 -0.776271 -1.265308 O -2.996731 0.172709 -0.617308 N -4.644886 -0.961396 -1.779436 H -4.861298 -1.887425 -2.110236 C -5.843045 -0.091908 -1.515311 H -5.552392 0.784762 -0.934460 H -6.279072 0.228112 -2.458297 H -6.591321 -0.584420 -0.916622 NMA-30water-NPT-pos-1_06793 FINAL SINGLE POINT ENERGY -248.226397352365 Magnitude (Debye) : 4.57116 C -2.614529 -1.988502 -1.549170 H -2.367386 -2.116756 -2.583538 H -3.088981 -2.925507 -1.353855 H -1.723701 -1.912322 -0.938877 C -3.471649 -0.772559 -1.261030 O -2.999888 0.173456 -0.611405 N -4.642265 -0.959183 -1.777670 H -4.850797 -1.896717 -2.123633 C -5.846111 -0.092235 -1.517755 H -5.557849 0.778883 -0.923530 H -6.254189 0.219956 -2.465633 H -6.581119 -0.596724 -0.900795 NMA-30water-NPT-pos-1_06794 FINAL SINGLE POINT ENERGY -248.226068487523 Magnitude (Debye) : 4.54795 C -2.614614 -1.983628 -1.548349 H -2.359001 -2.144911 -2.582968 H -3.125539 -2.898534 -1.337506 H -1.731624 -1.953186 -0.912844 C -3.468754 -0.769589 -1.256216 O -3.003447 0.174436 -0.605506 N -4.641738 -0.956173 -1.776046 H -4.840851 -1.901860 -2.135663 C -5.848148 -0.092792 -1.519924 H -5.561041 0.772136 -0.917150 H -6.230109 0.210236 -2.474682 H -6.571431 -0.613162 -0.886707 NMA-30water-NPT-pos-1_06795 FINAL SINGLE POINT ENERGY -248.226291540408 Magnitude (Debye) : 4.49500 C -2.614139 -1.978933 -1.547136 H -2.346944 -2.167086 -2.584656 H -3.168198 -2.875596 -1.316400 H -1.739381 -1.994174 -0.889666 C -3.464213 -0.767380 -1.251083 O -3.007380 0.175736 -0.599515 N -4.643177 -0.952633 -1.774633 H -4.831288 -1.899446 -2.144938 C -5.849156 -0.093817 -1.521523 H -5.562057 0.765047 -0.915595 H -6.209082 0.199866 -2.486350 H -6.561446 -0.631909 -0.876906 NMA-30water-NPT-pos-1_06796 FINAL SINGLE POINT ENERGY -248.226731450576 Magnitude (Debye) : 4.42043 C -2.613166 -1.974875 -1.545520 H -2.332353 -2.182704 -2.585221 H -3.214885 -2.854733 -1.292427 H -1.748245 -2.033974 -0.870798 C -3.458310 -0.765927 -1.245879 O -3.011660 0.177436 -0.593342 N -4.646275 -0.948685 -1.773413 H -4.822496 -1.888523 -2.151012 C -5.849222 -0.095525 -1.522443 H -5.561005 0.758630 -0.918546 H -6.192677 0.189362 -2.500315 H -6.550642 -0.651128 -0.873419 NMA-30water-NPT-pos-1_06797 FINAL SINGLE POINT ENERGY -248.226842384090 Magnitude (Debye) : 4.33766 C -2.611887 -1.971975 -1.543448 H -2.316640 -2.191556 -2.581717 H -3.262102 -2.832891 -1.268217 H -1.758989 -2.071341 -0.857096 C -3.451420 -0.765177 -1.240846 O -3.016254 0.179591 -0.586919 N -4.650578 -0.944284 -1.772273 H -4.815332 -1.870775 -2.154522 C -5.848468 -0.098051 -1.522792 H -5.558026 0.754160 -0.925236 H -6.181686 0.178812 -2.514876 H -6.539133 -0.669372 -0.877278 NMA-30water-NPT-pos-1_06798 FINAL SINGLE POINT ENERGY -248.226381600893 Magnitude (Debye) : 4.26190 C -2.610579 -1.970649 -1.540818 H -2.301121 -2.193873 -2.572588 H -3.305985 -2.807585 -1.246526 H -1.771591 -2.105203 -0.848549 C -3.443948 -0.765018 -1.236188 O -3.021125 0.182220 -0.580203 N -4.655526 -0.939255 -1.771026 H -4.810942 -1.850192 -2.157107 C -5.846997 -0.101421 -1.522839 H -5.553374 0.752798 -0.934713 H -6.176287 0.168053 -2.527499 H -6.527762 -0.685819 -0.888320 NMA-30water-NPT-pos-1_06799 FINAL SINGLE POINT ENERGY -248.225501859313 Magnitude (Debye) : 4.20616 C -2.609557 -1.971117 -1.537494 H -2.286748 -2.190341 -2.558085 H -3.343259 -2.777880 -1.229703 H -1.785169 -2.134764 -0.844210 C -3.436283 -0.765270 -1.232044 O -3.026235 0.185296 -0.573183 N -4.660518 -0.933368 -1.769461 H -4.810469 -1.831905 -2.160951 C -5.844870 -0.105534 -1.522909 H -5.547518 0.755177 -0.946141 H -6.176295 0.156931 -2.535730 H -6.518001 -0.700330 -0.905217 NMA-30water-NPT-pos-1_06800 FINAL SINGLE POINT ENERGY -248.224589382901 Magnitude (Debye) : 4.17752 C -2.609122 -1.973372 -1.533316 H -2.273942 -2.182029 -2.540238 H -3.371847 -2.744647 -1.219373 H -1.798132 -2.159578 -0.842328 C -3.428763 -0.765704 -1.228481 O -3.031540 0.188760 -0.565873 N -4.664969 -0.926506 -1.767420 H -4.814629 -1.819917 -2.167792 C -5.842098 -0.110160 -1.523277 H -5.541215 0.761106 -0.958992 H -6.181356 0.145478 -2.537979 H -6.511664 -0.713331 -0.925756 NMA-30water-NPT-pos-1_06801 FINAL SINGLE POINT ENERGY -248.223726111699 Magnitude (Debye) : 4.17503 C -2.609508 -1.977203 -1.528132 H -2.262593 -2.170232 -2.522374 H -3.391227 -2.710461 -1.216280 H -1.808583 -2.179548 -0.840714 C -3.421672 -0.766062 -1.225506 O -3.036999 0.192521 -0.558306 N -4.668373 -0.918820 -1.764887 H -4.823327 -1.814814 -2.177839 C -5.838683 -0.114983 -1.524098 H -5.535482 0.769576 -0.973037 H -6.191073 0.133985 -2.533958 H -6.510418 -0.725460 -0.947336 NMA-30water-NPT-pos-1_06802 FINAL SINGLE POINT ENERGY -248.222622578401 Magnitude (Debye) : 4.19120 C -2.610816 -1.982251 -1.521845 H -2.252261 -2.156203 -2.508081 H -3.402611 -2.679293 -1.220250 H -1.814926 -2.194829 -0.837322 C -3.415252 -0.766094 -1.223076 O -3.042575 0.196481 -0.550525 N -4.670338 -0.910744 -1.762005 H -4.835611 -1.813497 -2.189527 C -5.834690 -0.119673 -1.525376 H -5.531471 0.779077 -0.988155 H -6.205055 0.122971 -2.524757 H -6.515158 -0.737060 -0.967611 NMA-30water-NPT-pos-1_06803 FINAL SINGLE POINT ENERGY -248.221279361496 Magnitude (Debye) : 4.21633 C -2.612941 -1.988087 -1.514476 H -2.242586 -2.140866 -2.499800 H -3.408852 -2.656018 -1.230306 H -1.816509 -2.205676 -0.830885 C -3.409716 -0.765585 -1.221124 O -3.048248 0.200538 -0.542577 N -4.670608 -0.902835 -1.759016 H -4.849960 -1.811231 -2.200399 C -5.830316 -0.123966 -1.526972 H -5.530265 0.788075 -1.004093 H -6.222919 0.113060 -2.512553 H -6.525502 -0.747748 -0.984992 NMA-30water-NPT-pos-1_06804 FINAL SINGLE POINT ENERGY -248.220363041027 Magnitude (Debye) : 4.24281 C -2.615562 -1.994289 -1.506193 H -2.233692 -2.124694 -2.497705 H -3.413729 -2.645492 -1.245010 H -1.813995 -2.212332 -0.821297 C -3.405250 -0.764378 -1.219557 O -3.054009 0.204602 -0.534514 N -4.669054 -0.895589 -1.756170 H -4.864692 -1.804058 -2.208253 C -5.825893 -0.127701 -1.528669 H -5.532690 0.795453 -1.020305 H -6.244169 0.104813 -2.499990 H -6.539707 -0.756369 -0.998759 NMA-30water-NPT-pos-1_06805 FINAL SINGLE POINT ENERGY -248.220458007921 Magnitude (Debye) : 4.26692 C -2.618269 -2.000533 -1.497268 H -2.226269 -2.107837 -2.499645 H -3.420337 -2.651110 -1.263082 H -1.809206 -2.215042 -0.809507 C -3.402002 -0.762394 -1.218271 O -3.059851 0.208588 -0.526392 N -4.665655 -0.889325 -1.753661 H -4.878269 -1.790176 -2.211897 C -5.821846 -0.130811 -1.530266 H -5.539167 0.800777 -1.035928 H -6.267987 0.098525 -2.489368 H -6.555108 -0.761410 -1.008792 NMA-30water-NPT-pos-1_06806 FINAL SINGLE POINT ENERGY -248.221540110270 Magnitude (Debye) : 4.28866 C -2.620780 -2.006662 -1.487980 H -2.221273 -2.090379 -2.502180 H -3.429190 -2.673304 -1.283937 H -1.804532 -2.214162 -0.797016 C -3.400064 -0.759636 -1.217134 O -3.065761 0.212420 -0.518273 N -4.660482 -0.884139 -1.751587 H -4.889525 -1.770362 -2.211437 C -5.818613 -0.133275 -1.531656 H -5.549656 0.804349 -1.049874 H -6.293020 0.094094 -2.481953 H -6.568834 -0.761589 -1.015173 NMA-30water-NPT-pos-1_06807 FINAL SINGLE POINT ENERGY -248.222748705519 Magnitude (Debye) : 4.31104 C -2.623079 -2.012702 -1.478546 H -2.219462 -2.072524 -2.501926 H -3.437617 -2.709062 -1.307622 H -1.802179 -2.210268 -0.785249 C -3.399457 -0.756182 -1.215994 O -3.071709 0.216024 -0.510229 N -4.653680 -0.879902 -1.749950 H -4.897831 -1.747818 -2.208263 C -5.816564 -0.135084 -1.532858 H -5.563701 0.807038 -1.061021 H -6.317348 0.091024 -2.477778 H -6.578470 -0.756321 -1.017902 NMA-30water-NPT-pos-1_06808 FINAL SINGLE POINT ENERGY -248.223404981776 Magnitude (Debye) : 4.33921 C -2.625379 -2.018779 -1.469125 H -2.221058 -2.054612 -2.496558 H -3.441146 -2.752971 -1.334212 H -1.803574 -2.204175 -0.775083 C -3.400119 -0.752171 -1.214672 O -3.077659 0.219334 -0.502334 N -4.645458 -0.876313 -1.748675 H -4.903124 -1.727414 -2.204694 C -5.815939 -0.136206 -1.533981 H -5.580537 0.809946 -1.068458 H -6.338740 0.088577 -2.475981 H -6.582515 -0.745940 -1.016756 NMA-30water-NPT-pos-1_06809 FINAL SINGLE POINT ENERGY -248.223609173789 Magnitude (Debye) : 4.37841 C -2.627988 -2.025013 -1.459846 H -2.225596 -2.037044 -2.485312 H -3.435608 -2.798961 -1.363279 H -1.809054 -2.196881 -0.766600 C -3.401909 -0.747786 -1.212976 O -3.083563 0.222296 -0.494657 N -4.636097 -0.873018 -1.747673 H -4.905621 -1.714038 -2.203132 C -5.816795 -0.136574 -1.535165 H -5.599238 0.813959 -1.071713 H -6.355089 0.085983 -2.475405 H -6.580579 -0.731693 -1.011265 NMA-30water-NPT-pos-1_06810 FINAL SINGLE POINT ENERGY -248.223780556571 Magnitude (Debye) : 4.43054 C -2.631204 -2.031438 -1.450805 H -2.231923 -2.020152 -2.469081 H -3.418534 -2.841745 -1.393787 H -1.817857 -2.189472 -0.759088 C -3.404619 -0.743247 -1.210712 O -3.089370 0.224878 -0.487246 N -4.625986 -0.869774 -1.746928 H -4.905232 -1.710330 -2.204855 C -5.818998 -0.136079 -1.536524 H -5.618832 0.819398 -1.070920 H -6.364868 0.082614 -2.475135 H -6.573370 -0.715566 -1.000772 NMA-30water-NPT-pos-1_06811 FINAL SINGLE POINT ENERGY -248.223825674967 Magnitude (Debye) : 4.49135 C -2.635246 -2.037986 -1.442061 H -2.238323 -2.004098 -2.450175 H -3.389667 -2.877660 -1.424270 H -1.828417 -2.182994 -0.751274 C -3.408006 -0.738802 -1.207704 O -3.095034 0.227071 -0.480123 N -4.615642 -0.866553 -1.746557 H -4.901121 -1.715332 -2.209279 C -5.822264 -0.134595 -1.538111 H -5.638372 0.825906 -1.066829 H -6.367452 0.078087 -2.474818 H -6.562394 -0.699918 -0.984612 NMA-30water-NPT-pos-1_06812 FINAL SINGLE POINT ENERGY -248.223482241218 Magnitude (Debye) : 4.55114 C -2.640207 -2.044487 -1.433629 H -2.242786 -1.988794 -2.431675 H -3.350958 -2.905131 -1.453129 H -1.838917 -2.178326 -0.741779 C -3.411821 -0.734719 -1.203808 O -3.100522 0.228890 -0.473278 N -4.605678 -0.863500 -1.746783 H -4.891966 -1.725268 -2.214396 C -5.826232 -0.132026 -1.539890 H -5.656963 0.832635 -1.060666 H -6.363262 0.072285 -2.474795 H -6.549371 -0.686941 -0.962468 NMA-30water-NPT-pos-1_06813 FINAL SINGLE POINT ENERGY -248.222571709921 Magnitude (Debye) : 4.59816 C -2.645986 -2.050664 -1.425500 H -2.243429 -1.973922 -2.416381 H -3.306293 -2.924894 -1.478927 H -1.847968 -2.176060 -0.729693 C -3.415837 -0.731264 -1.198916 O -3.105816 0.230368 -0.466680 N -4.596717 -0.860798 -1.747846 H -4.876690 -1.735623 -2.217938 C -5.830558 -0.128369 -1.541720 H -5.673767 0.838623 -1.053884 H -6.353707 0.065323 -2.476029 H -6.535516 -0.678063 -0.934854 NMA-30water-NPT-pos-1_06814 FINAL SINGLE POINT ENERGY -248.221262781803 Magnitude (Debye) : 4.62255 C -2.652251 -2.056138 -1.417664 H -2.239002 -1.959072 -2.405645 H -3.260925 -2.939897 -1.500675 H -1.855122 -2.176440 -0.715014 C -3.419866 -0.728682 -1.192959 O -3.110909 0.231539 -0.460287 N -4.589296 -0.858556 -1.749926 H -4.855052 -1.742901 -2.218342 C -5.834969 -0.123755 -1.543351 H -5.687998 0.843172 -1.047898 H -6.340902 0.057459 -2.479822 H -6.521081 -0.673579 -0.903472 NMA-30water-NPT-pos-1_06815 FINAL SINGLE POINT ENERGY -248.219831794697 Magnitude (Debye) : 4.61927 C -2.658475 -2.060465 -1.410141 H -2.229245 -1.943960 -2.398751 H -3.220399 -2.954436 -1.518014 H -1.860948 -2.179390 -0.698683 C -3.423760 -0.727163 -1.185899 O -3.115798 0.232433 -0.454060 N -4.583788 -0.856750 -1.753097 H -4.827860 -1.745509 -2.215202 C -5.839267 -0.118446 -1.544482 H -5.698939 0.846112 -1.043871 H -6.327175 0.048962 -2.487260 H -6.505495 -0.672731 -0.871123 NMA-30water-NPT-pos-1_06816 FINAL SINGLE POINT ENERGY -248.218742747520 Magnitude (Debye) : 4.58930 C -2.664097 -2.063267 -1.402984 H -2.214916 -1.928599 -2.393257 H -3.189028 -2.972213 -1.531112 H -1.866659 -2.184614 -0.682186 C -3.427422 -0.726834 -1.177728 O -3.120476 0.233063 -0.447969 N -4.580368 -0.855209 -1.757306 H -4.796883 -1.744034 -2.209345 C -5.843312 -0.112782 -1.544866 H -5.705962 0.847890 -1.042577 H -6.314516 0.039995 -2.498532 H -6.487947 -0.674169 -0.841125 NMA-30water-NPT-pos-1_06817 FINAL SINGLE POINT ENERGY -248.218150178498 Magnitude (Debye) : 4.53918 C -2.668692 -2.064404 -1.396277 H -2.197475 -1.913331 -2.386062 H -3.168636 -2.994036 -1.540266 H -1.873542 -2.191713 -0.666963 C -3.430812 -0.727752 -1.168472 O -3.124935 0.233426 -0.441996 N -4.579006 -0.853633 -1.762385 H -4.764583 -1.741054 -2.202638 C -5.846990 -0.107126 -1.544406 H -5.708565 0.849502 -1.044376 H -6.304194 0.030582 -2.512449 H -6.468013 -0.676492 -0.816531 NMA-30water-NPT-pos-1_06818 FINAL SINGLE POINT ENERGY -248.217892460892 Magnitude (Debye) : 4.47883 C -2.672054 -2.064043 -1.390108 H -2.178637 -1.898714 -2.374515 H -3.158542 -3.017053 -1.545557 H -1.882471 -2.200277 -0.653920 C -3.433948 -0.729914 -1.158201 O -3.129162 0.233509 -0.436122 N -4.579497 -0.851663 -1.768089 H -4.733635 -1.740214 -2.197435 C -5.850178 -0.101810 -1.543191 H -5.706407 0.852235 -1.049278 H -6.296737 0.020682 -2.526571 H -6.445998 -0.678641 -0.799474 NMA-30water-NPT-pos-1_06819 FINAL SINGLE POINT ENERGY -248.217983498106 Magnitude (Debye) : 4.41847 C -2.674170 -2.062545 -1.384540 H -2.159941 -1.885347 -2.357159 H -3.156676 -3.036221 -1.546877 H -1.893644 -2.209946 -0.643165 C -3.436914 -0.733279 -1.147045 O -3.133141 0.233293 -0.430317 N -4.581519 -0.849014 -1.774171 H -4.706380 -1.744388 -2.195619 C -5.852729 -0.097091 -1.541462 H -5.699371 0.857276 -1.057107 H -6.292209 0.010331 -2.537903 H -6.423017 -0.680108 -0.790767 NMA-30water-NPT-pos-1_06820 FINAL SINGLE POINT ENERGY -248.218573993126 Magnitude (Debye) : 4.36587 C -2.675157 -2.060296 -1.379563 H -2.142435 -1.873697 -2.334080 H -3.160808 -3.046587 -1.544210 H -1.906552 -2.220449 -0.633996 C -3.439857 -0.737785 -1.135198 O -3.136862 0.232761 -0.424538 N -4.584702 -0.845622 -1.780458 H -4.684492 -1.753745 -2.197699 C -5.854468 -0.093112 -1.539529 H -5.687634 0.865255 -1.067687 H -6.290575 -0.000258 -2.543823 H -6.400884 -0.680995 -0.789762 NMA-30water-NPT-pos-1_06821 FINAL SINGLE POINT ENERGY -248.219589997785 Magnitude (Debye) : 4.32523 C -2.675222 -2.057598 -1.375073 H -2.126483 -1.863984 -2.306905 H -3.169265 -3.044858 -1.537865 H -1.920187 -2.231615 -0.625102 C -3.442981 -0.743354 -1.122915 O -3.140336 0.231899 -0.418729 N -4.588665 -0.841670 -1.786878 H -4.669046 -1.765366 -2.202704 C -5.855214 -0.089877 -1.537701 H -5.671740 0.875922 -1.080969 H -6.291958 -0.010677 -2.542803 H -6.381868 -0.681936 -0.794476 NMA-30water-NPT-pos-1_06822 FINAL SINGLE POINT ENERGY -248.220887705294 Magnitude (Debye) : 4.29779 C -2.674616 -2.054625 -1.370862 H -2.111719 -1.856138 -2.278521 H -3.181202 -3.030074 -1.528558 H -1.933416 -2.243344 -0.614969 C -3.446522 -0.749891 -1.110488 O -3.143593 0.230687 -0.412834 N -4.593039 -0.837488 -1.793415 H -4.660770 -1.774805 -2.208949 C -5.854802 -0.087270 -1.536223 H -5.652612 0.888134 -1.097002 H -6.296753 -0.020370 -2.534787 H -6.368280 -0.683834 -0.802040 NMA-30water-NPT-pos-1_06823 FINAL SINGLE POINT ENERGY -248.222561002571 Magnitude (Debye) : 4.28245 C -2.673571 -2.051413 -1.366628 H -2.097251 -1.849872 -2.252409 H -3.196667 -3.003732 -1.517394 H -1.945433 -2.255527 -0.602386 C -3.450710 -0.757256 -1.098210 O -3.146685 0.229098 -0.406813 N -4.597492 -0.833395 -1.800047 H -4.660136 -1.778150 -2.214953 C -5.853113 -0.085115 -1.535216 H -5.631475 0.900174 -1.115770 H -6.305612 -0.028725 -2.521193 H -6.361892 -0.687351 -0.809504 NMA-30water-NPT-pos-1_06824 FINAL SINGLE POINT ENERGY -248.224597356930 Magnitude (Debye) : 4.27616 C -2.672225 -2.047860 -1.362026 H -2.082167 -1.844874 -2.231637 H -3.216553 -2.969531 -1.505776 H -1.956088 -2.267946 -0.586888 C -3.455718 -0.765255 -1.086337 O -3.149674 0.227084 -0.400652 N -4.601736 -0.829605 -1.806709 H -4.667329 -1.773383 -2.219980 C -5.850103 -0.083267 -1.534649 H -5.609692 0.910291 -1.136985 H -6.319280 -0.035177 -2.504525 H -6.363337 -0.692312 -0.814767 NMA-30water-NPT-pos-1_06825 FINAL SINGLE POINT ENERGY -248.226710076117 Magnitude (Debye) : 4.27451 C -2.670569 -2.043769 -1.356751 H -2.066218 -1.841069 -2.217800 H -3.242296 -2.932567 -1.495235 H -1.965942 -2.280236 -0.568930 C -3.461625 -0.773626 -1.075064 O -3.152623 0.224579 -0.394367 N -4.605543 -0.826175 -1.813278 H -4.682178 -1.760917 -2.224220 C -5.845828 -0.081681 -1.534359 H -5.588562 0.917225 -1.159964 H -6.338293 -0.039301 -2.487583 H -6.371780 -0.697378 -0.817133 NMA-30water-NPT-pos-1_06826 FINAL SINGLE POINT ENERGY -248.228513737353 Magnitude (Debye) : 4.27319 C -2.668488 -2.038955 -1.350620 H -2.050270 -1.838766 -2.210505 H -3.275068 -2.897722 -1.487137 H -1.976018 -2.291926 -0.549693 C -3.468405 -0.782056 -1.064519 O -3.155595 0.221504 -0.387999 N -4.608743 -0.823006 -1.819583 H -4.704176 -1.743529 -2.228738 C -5.840465 -0.080414 -1.534152 H -5.569157 0.920578 -1.183619 H -6.362525 -0.040886 -2.472445 H -6.385103 -0.700311 -0.817162 NMA-30water-NPT-pos-1_06827 FINAL SINGLE POINT ENERGY -248.229526412410 Magnitude (Debye) : 4.26953 C -2.665900 -2.033398 -1.343601 H -2.036160 -1.838572 -2.207739 H -3.314509 -2.867718 -1.482341 H -1.987392 -2.302556 -0.530646 C -3.475941 -0.790208 -1.054782 O -3.158648 0.217777 -0.381599 N -4.611219 -0.819894 -1.825427 H -4.732535 -1.725590 -2.235138 C -5.834300 -0.079577 -1.533911 H -5.552204 0.920929 -1.206575 H -6.390775 -0.039944 -2.459704 H -6.400479 -0.698691 -0.815983 NMA-30water-NPT-pos-1_06828 FINAL SINGLE POINT ENERGY -248.229398721148 Magnitude (Debye) : 4.26349 C -2.662910 -2.027318 -1.335799 H -2.026057 -1.841121 -2.206818 H -3.357830 -2.842242 -1.480987 H -2.000810 -2.311796 -0.513061 C -3.484049 -0.797763 -1.045912 O -3.161834 0.213333 -0.375206 N -4.612902 -0.816650 -1.830642 H -4.766188 -1.711333 -2.244849 C -5.827705 -0.079259 -1.533650 H -5.538075 0.919680 -1.227358 H -6.420714 -0.036696 -2.448466 H -6.415033 -0.690650 -0.814573 NMA-30water-NPT-pos-1_06829 FINAL SINGLE POINT ENERGY -248.227954217100 Magnitude (Debye) : 4.25717 C -2.659854 -2.021105 -1.327397 H -2.021734 -1.846805 -2.205340 H -3.400271 -2.818991 -1.482578 H -2.016444 -2.319543 -0.497650 C -3.492518 -0.804458 -1.037967 O -3.165206 0.208134 -0.368838 N -4.613792 -0.813252 -1.835163 H -4.803568 -1.702691 -2.258166 C -5.821085 -0.079466 -1.533479 H -5.526864 0.918628 -1.244624 H -6.449309 -0.031508 -2.437100 H -6.426384 -0.675330 -0.813300 NMA-30water-NPT-pos-1_06830 FINAL SINGLE POINT ENERGY -248.225553625112 Magnitude (Debye) : 4.25340 C -2.657227 -2.015171 -1.318607 H -2.024061 -1.855623 -2.201806 H -3.436616 -2.795548 -1.486255 H -2.033840 -2.325943 -0.484392 C -3.501150 -0.810112 -1.031026 O -3.168820 0.202179 -0.362489 N -4.613989 -0.809915 -1.839063 H -4.842339 -1.698290 -2.273791 C -5.814826 -0.080071 -1.533537 H -5.518534 0.919369 -1.257391 H -6.473543 -0.024838 -2.424189 H -6.432980 -0.653044 -0.811733 NMA-30water-NPT-pos-1_06831 FINAL SINGLE POINT ENERGY -248.222784777289 Magnitude (Debye) : 4.25445 C -2.655574 -2.009849 -1.309622 H -2.032788 -1.867151 -2.195886 H -3.462672 -2.770701 -1.491080 H -2.052031 -2.331365 -0.472596 C -3.509776 -0.814622 -1.025179 O -3.172746 0.195505 -0.356125 N -4.613693 -0.807003 -1.842516 H -4.879481 -1.694616 -2.289345 C -5.809230 -0.080795 -1.533936 H -5.513050 0.922748 -1.265195 H -6.491088 -0.017177 -2.409199 H -6.434259 -0.625198 -0.808660 NMA-30water-NPT-pos-1_06832 FINAL SINGLE POINT ENERGY -248.220395491416 Magnitude (Debye) : 4.26092 C -2.655390 -2.005346 -1.300574 H -2.046574 -1.880603 -2.188403 H -3.476156 -2.744888 -1.496244 H -2.069806 -2.336276 -0.461175 C -3.518253 -0.817957 -1.020517 O -3.177056 0.188181 -0.349701 N -4.613168 -0.804866 -1.845720 H -4.911813 -1.688171 -2.302430 C -5.804472 -0.081224 -1.534719 H -5.510417 0.928607 -1.268132 H -6.500748 -0.009004 -2.392736 H -6.430599 -0.594018 -0.802282 NMA-30water-NPT-pos-1_06833 FINAL SINGLE POINT ENERGY -248.218782021472 Magnitude (Debye) : 4.27062 C -2.657030 -2.001748 -1.291514 H -2.063241 -1.894953 -2.181003 H -3.477077 -2.720141 -1.501192 H -2.086043 -2.341051 -0.449099 C -3.526450 -0.820126 -1.017100 O -3.181819 0.180299 -0.343172 N -4.612670 -0.803715 -1.848822 H -4.936650 -1.677054 -2.311464 C -5.800576 -0.080883 -1.535837 H -5.510590 0.935959 -1.266790 H -6.502659 -0.000752 -2.376483 H -6.423008 -0.562091 -0.790652 NMA-30water-NPT-pos-1_06834 FINAL SINGLE POINT ENERGY -248.218086335831 Magnitude (Debye) : 4.27827 C -2.660625 -1.999024 -1.282402 H -2.080277 -1.909079 -2.175518 H -3.467795 -2.699836 -1.505724 H -2.100006 -2.345774 -0.435850 C -3.534225 -0.821169 -1.014943 O -3.187089 0.171964 -0.336498 N -4.612405 -0.803572 -1.851880 H -4.952302 -1.661597 -2.316075 C -5.797446 -0.079333 -1.537124 H -5.513334 0.943467 -1.262097 H -6.498237 0.007208 -2.362890 H -6.412581 -0.531779 -0.772375 NMA-30water-NPT-pos-1_06835 FINAL SINGLE POINT ENERGY -248.218109921761 Magnitude (Debye) : 4.27727 C -2.666039 -1.997055 -1.273159 H -2.095487 -1.921916 -2.173097 H -3.452650 -2.688221 -1.510013 H -2.111483 -2.350124 -0.421678 C -3.541427 -0.821151 -1.014015 O -3.192902 0.163291 -0.329653 N -4.612488 -0.804258 -1.854853 H -4.958373 -1.644405 -2.317214 C -5.794924 -0.076267 -1.538283 H -5.518108 0.949976 -1.255159 H -6.489833 0.014565 -2.354616 H -6.399925 -0.504710 -0.747387 NMA-30water-NPT-pos-1_06836 FINAL SINGLE POINT ENERGY -248.218825957410 Magnitude (Debye) : 4.26341 C -2.672920 -1.995687 -1.263735 H -2.107558 -1.932566 -2.173512 H -3.436792 -2.689428 -1.514441 H -2.120707 -2.353424 -0.407492 C -3.547907 -0.820180 -1.014256 O -3.199267 0.154402 -0.322609 N -4.612934 -0.805418 -1.857598 H -4.955795 -1.629912 -2.317008 C -5.792869 -0.071555 -1.538939 H -5.524059 0.954905 -1.247115 H -6.480033 0.021032 -2.353716 H -6.384916 -0.481602 -0.717377 NMA-30water-NPT-pos-1_06837 FINAL SINGLE POINT ENERGY -248.220543635742 Magnitude (Debye) : 4.23789 C -2.680866 -1.994846 -1.254189 H -2.116247 -1.940357 -2.175062 H -3.424159 -2.705847 -1.519111 H -2.128130 -2.354827 -0.394487 C -3.553544 -0.818419 -1.015607 O -3.206170 0.145432 -0.315332 N -4.613687 -0.806612 -1.859918 H -4.946409 -1.623156 -2.318155 C -5.791201 -0.065238 -1.538738 H -5.530084 0.958418 -1.239022 H -6.470767 0.026293 -2.360752 H -6.366986 -0.462463 -0.685494 NMA-30water-NPT-pos-1_06838 FINAL SINGLE POINT ENERGY -248.223145965422 Magnitude (Debye) : 4.20639 C -2.689619 -1.994651 -1.244725 H -2.122156 -1.944870 -2.175188 H -3.415678 -2.736559 -1.523276 H -2.134198 -2.353556 -0.383682 C -3.558276 -0.816100 -1.018027 O -3.213571 0.136525 -0.307765 N -4.614682 -0.807470 -1.861650 H -4.932014 -1.627574 -2.322703 C -5.789928 -0.057488 -1.537472 H -5.534975 0.961378 -1.231795 H -6.462705 0.029989 -2.374274 H -6.345688 -0.446979 -0.655485 NMA-30water-NPT-pos-1_06839 FINAL SINGLE POINT ENERGY -248.225693888182 Magnitude (Debye) : 4.17632 C -2.699128 -1.995431 -1.235660 H -2.126270 -1.945949 -2.171382 H -3.409318 -2.777205 -1.525254 H -2.139175 -2.349070 -0.375577 C -3.562115 -0.813509 -1.021500 O -3.221417 0.127830 -0.299839 N -4.615925 -0.807866 -1.862768 H -4.913451 -1.642790 -2.330766 C -5.789116 -0.048558 -1.535143 H -5.537579 0.965110 -1.226174 H -6.455338 0.031802 -2.391100 H -6.321166 -0.434817 -0.630725 NMA-30water-NPT-pos-1_06840 FINAL SINGLE POINT ENERGY -248.227229603985 Magnitude (Debye) : 4.15407 C -2.709452 -1.997607 -1.227330 H -2.129508 -1.943688 -2.161964 H -3.401868 -2.821578 -1.523030 H -2.143076 -2.341141 -0.370014 C -3.565152 -0.810948 -1.026018 O -3.229652 0.119488 -0.291477 N -4.617491 -0.807941 -1.863399 H -4.890629 -1.664416 -2.340390 C -5.788832 -0.038741 -1.531934 H -5.536974 0.970996 -1.222749 H -6.447647 0.031594 -2.407280 H -6.294337 -0.425775 -0.613490 NMA-30water-NPT-pos-1_06841 FINAL SINGLE POINT ENERGY -248.227926292966 Magnitude (Debye) : 4.14456 C -2.720648 -2.001547 -1.219988 H -2.132397 -1.938393 -2.146516 H -3.390736 -2.863612 -1.515006 H -2.145696 -2.329814 -0.366237 C -3.567537 -0.808689 -1.031549 O -3.238231 0.111610 -0.282619 N -4.619461 -0.807975 -1.863755 H -4.863436 -1.686168 -2.348740 C -5.789086 -0.028310 -1.528138 H -5.532602 0.979990 -1.222013 H -6.438853 0.029504 -2.419204 H -6.266835 -0.419803 -0.604574 NMA-30water-NPT-pos-1_06842 FINAL SINGLE POINT ENERGY -248.228537988145 Magnitude (Debye) : 4.15043 C -2.732703 -2.007474 -1.213744 H -2.134908 -1.930533 -2.125968 H -3.374807 -2.898729 -1.500441 H -2.146735 -2.315304 -0.363126 C -3.569434 -0.806920 -1.037996 O -3.247118 0.104257 -0.273254 N -4.621855 -0.808219 -1.864025 H -4.832535 -1.702402 -2.353475 C -5.789777 -0.017483 -1.524084 H -5.524352 0.992215 -1.224401 H -6.428895 0.025963 -2.424422 H -6.240803 -0.416982 -0.603203 NMA-30water-NPT-pos-1_06843 FINAL SINGLE POINT ENERGY -248.229416578575 Magnitude (Debye) : 4.17054 C -2.745499 -2.015422 -1.208538 H -2.136468 -1.920681 -2.102373 H -3.354588 -2.924475 -1.479565 H -2.146009 -2.297858 -0.359557 C -3.570991 -0.805719 -1.045158 O -3.256285 0.097429 -0.263436 N -4.624609 -0.808790 -1.864326 H -4.799538 -1.709692 -2.353553 C -5.790678 -0.006394 -1.520071 H -5.512569 1.006834 -1.230266 H -6.418595 0.021617 -2.422080 H -6.218578 -0.417451 -0.607242 NMA-30water-NPT-pos-1_06844 FINAL SINGLE POINT ENERGY -248.230007787394 Magnitude (Debye) : 4.19943 C -2.758786 -2.025215 -1.204154 H -2.136201 -1.909498 -2.078371 H -3.332087 -2.940843 -1.453531 H -2.143662 -2.277661 -0.354771 C -3.572312 -0.805047 -1.052731 O -3.265708 0.091062 -0.253298 N -4.627594 -0.809628 -1.864675 H -4.766774 -1.707463 -2.349504 C -5.791458 0.004882 -1.516319 H -5.497974 1.022262 -1.239778 H -6.409601 0.017233 -2.413026 H -6.202297 -0.421247 -0.613768 NMA-30water-NPT-pos-1_06845 FINAL SINGLE POINT ENERGY -248.229346649203 Magnitude (Debye) : 4.22989 C -2.772153 -2.036441 -1.200270 H -2.133394 -1.897768 -2.056401 H -3.310576 -2.950415 -1.424264 H -2.140309 -2.254839 -0.348597 C -3.573456 -0.804784 -1.060333 O -3.275361 0.085048 -0.243034 N -4.630644 -0.810493 -1.864985 H -4.736913 -1.698064 -2.343423 C -5.791734 0.016288 -1.512922 H -5.481520 1.036650 -1.252797 H -6.404137 0.013570 -2.399575 H -6.193434 -0.428038 -0.619990 NMA-30water-NPT-pos-1_06846 FINAL SINGLE POINT ENERGY -248.227062337103 Magnitude (Debye) : 4.25621 C -2.785028 -2.048461 -1.196549 H -2.128039 -1.886505 -2.037958 H -3.294126 -2.958093 -1.394151 H -2.137000 -2.229583 -0.341441 C -3.574455 -0.804778 -1.067548 O -3.285215 0.079257 -0.232872 N -4.633595 -0.810996 -1.865089 H -4.712546 -1.686207 -2.338638 C -5.791167 0.027713 -1.509829 H -5.464222 1.048435 -1.268792 H -6.404508 0.011281 -2.384835 H -6.192421 -0.436793 -0.624218 NMA-30water-NPT-pos-1_06847 FINAL SINGLE POINT ENERGY -248.224271412986 Magnitude (Debye) : 4.27709 C -2.796765 -2.060502 -1.192724 H -2.121119 -1.877043 -2.023293 H -3.286616 -2.969673 -1.365483 H -2.135021 -2.202324 -0.334049 C -3.575341 -0.804895 -1.073987 O -3.295232 0.073557 -0.223034 N -4.636330 -0.810718 -1.864799 H -4.695741 -1.677292 -2.338772 C -5.789554 0.038957 -1.506909 H -5.446991 1.056782 -1.286852 H -6.412349 0.010867 -2.371576 H -6.198537 -0.445646 -0.626329 NMA-30water-NPT-pos-1_06848 FINAL SINGLE POINT ENERGY -248.222435628990 Magnitude (Debye) : 4.29418 C -2.806819 -2.071897 -1.188663 H -2.114413 -1.870995 -2.011722 H -3.290209 -2.988966 -1.339756 H -2.135605 -2.173876 -0.327163 C -3.576166 -0.805062 -1.079334 O -3.305370 0.067845 -0.213711 N -4.638800 -0.809404 -1.864012 H -4.687748 -1.674599 -2.346174 C -5.786907 0.049724 -1.504069 H -5.430517 1.061816 -1.305790 H -6.427828 0.012713 -2.361065 H -6.210133 -0.452142 -0.627439 NMA-30water-NPT-pos-1_06849 FINAL SINGLE POINT ENERGY -248.221544403016 Magnitude (Debye) : 4.30851 C -2.814912 -2.082328 -1.184377 H -2.109915 -1.870043 -2.002277 H -3.304198 -3.015140 -1.317317 H -2.139635 -2.145461 -0.321200 C -3.577017 -0.805284 -1.083373 O -3.315583 0.062047 -0.205048 N -4.641026 -0.807110 -1.862803 H -4.688961 -1.677149 -2.360641 C -5.783460 0.059667 -1.501346 H -5.415210 1.064575 -1.324299 H -6.449300 0.017149 -2.352620 H -6.225072 -0.453766 -0.629072 NMA-30water-NPT-pos-1_06850 FINAL SINGLE POINT ENERGY -248.220566144100 Magnitude (Debye) : 4.31907 C -2.821079 -2.091845 -1.179955 H -2.109214 -1.875651 -1.994286 H -3.325384 -3.042960 -1.297693 H -2.147433 -2.118589 -0.316057 C -3.578008 -0.805635 -1.085986 O -3.325824 0.056128 -0.197142 N -4.643086 -0.804159 -1.861402 H -4.699050 -1.680383 -2.379624 C -5.779599 0.068463 -1.498915 H -5.401244 1.066675 -1.341135 H -6.473707 0.024462 -2.344242 H -6.241186 -0.448520 -0.632359 NMA-30water-NPT-pos-1_06851 FINAL SINGLE POINT ENERGY -248.219551519636 Magnitude (Debye) : 4.32414 C -2.825568 -2.100669 -1.175500 H -2.113079 -1.888818 -1.987674 H -3.349667 -3.065674 -1.280190 H -2.158669 -2.094860 -0.311077 C -3.579265 -0.806230 -1.087137 O -3.336052 0.050078 -0.190054 N -4.645095 -0.800949 -1.860092 H -4.717092 -1.678873 -2.399644 C -5.775746 0.075899 -1.497006 H -5.388694 1.069746 -1.355278 H -6.497496 0.034833 -2.333795 H -6.256613 -0.435307 -0.637547 NMA-30water-NPT-pos-1_06852 FINAL SINGLE POINT ENERGY -248.219530118545 Magnitude (Debye) : 4.32251 C -2.828733 -2.108984 -1.171076 H -2.121302 -1.909945 -1.983004 H -3.373485 -3.077791 -1.264245 H -2.172434 -2.075745 -0.305203 C -3.580896 -0.807197 -1.086851 O -3.346222 0.043903 -0.183827 N -4.647188 -0.797781 -1.859107 H -4.741704 -1.668673 -2.417677 C -5.772232 0.081934 -1.495834 H -5.377701 1.074812 -1.366034 H -6.517524 0.048253 -2.319984 H -6.270024 -0.414096 -0.643829 NMA-30water-NPT-pos-1_06853 FINAL SINGLE POINT ENERGY -248.221198497071 Magnitude (Debye) : 4.31341 C -2.830936 -2.116849 -1.166692 H -2.132792 -1.938823 -1.981306 H -3.394585 -3.076427 -1.249484 H -2.187466 -2.062429 -0.297306 C -3.582983 -0.808651 -1.085193 O -3.356299 0.037621 -0.178489 N -4.649497 -0.794792 -1.858577 H -4.771242 -1.648383 -2.431944 C -5.769222 0.086731 -1.495548 H -5.368583 1.081923 -1.373062 H -6.531678 0.064479 -2.302832 H -6.280714 -0.385876 -0.649431 NMA-30water-NPT-pos-1_06854 FINAL SINGLE POINT ENERGY -248.224091897270 Magnitude (Debye) : 4.29619 C -2.832473 -2.124163 -1.162295 H -2.145910 -1.974725 -1.983713 H -3.412332 -3.061665 -1.235667 H -2.202457 -2.055739 -0.286601 C -3.585567 -0.810687 -1.082265 O -3.366245 0.031258 -0.174064 N -4.652127 -0.791934 -1.858497 H -4.804046 -1.619368 -2.442268 C -5.766694 0.090624 -1.496196 H -5.361787 1.090219 -1.376338 H -6.539192 0.083041 -2.283742 H -6.288560 -0.352412 -0.651946 NMA-30water-NPT-pos-1_06855 FINAL SINGLE POINT ENERGY -248.226910329157 Magnitude (Debye) : 4.27070 C -2.833499 -2.130661 -1.157799 H -2.159013 -2.016575 -1.990913 H -3.427846 -3.036489 -1.222638 H -2.216340 -2.056143 -0.273013 C -3.588663 -0.813376 -1.078211 O -3.376028 0.024852 -0.170555 N -4.655137 -0.789002 -1.858729 H -4.838708 -1.585449 -2.450143 C -5.764475 0.094042 -1.497706 H -5.357716 1.098387 -1.376088 H -6.540696 0.103299 -2.265255 H -6.293767 -0.315815 -0.648963 NMA-30water-NPT-pos-1_06856 FINAL SINGLE POINT ENERGY -248.228703737824 Magnitude (Debye) : 4.23813 C -2.833980 -2.135945 -1.153130 H -2.171032 -2.063094 -2.002568 H -3.443953 -3.006336 -1.210280 H -2.228435 -2.063777 -0.257306 C -3.592264 -0.816785 -1.073227 O -3.385621 0.018459 -0.167934 N -4.658535 -0.785707 -1.859038 H -4.874238 -1.551923 -2.458285 C -5.762334 0.097408 -1.499858 H -5.356520 1.105243 -1.372726 H -6.537998 0.124510 -2.250550 H -6.296470 -0.278042 -0.638941 NMA-30water-NPT-pos-1_06857 FINAL SINGLE POINT ENERGY -248.229746225720 Magnitude (Debye) : 4.20063 C -2.833729 -2.139591 -1.148274 H -2.181811 -2.112871 -2.017037 H -3.464523 -2.977756 -1.198461 H -2.238432 -2.078474 -0.240909 C -3.596361 -0.820983 -1.067571 O -3.395007 0.012156 -0.166129 N -4.662298 -0.781806 -1.859189 H -4.909863 -1.523651 -2.469383 C -5.760099 0.101065 -1.502300 H -5.357957 1.110186 -1.366808 H -6.533457 0.145907 -2.242632 H -6.296373 -0.240554 -0.621987 NMA-30water-NPT-pos-1_06858 FINAL SINGLE POINT ENERGY -248.230768428998 Magnitude (Debye) : 4.16016 C -2.832564 -2.141362 -1.143302 H -2.192000 -2.164346 -2.031617 H -3.492750 -2.955865 -1.186942 H -2.246265 -2.099782 -0.225525 C -3.600946 -0.826050 -1.061556 O -3.404174 0.006043 -0.165024 N -4.666422 -0.777259 -1.859077 H -4.944430 -1.502873 -2.484340 C -5.757751 0.105255 -1.504619 H -5.361356 1.113409 -1.358993 H -6.529023 0.166725 -2.243333 H -6.292721 -0.204321 -0.600054 NMA-30water-NPT-pos-1_06859 FINAL SINGLE POINT ENERGY -248.231565947329 Magnitude (Debye) : 4.11753 C -2.830526 -2.141410 -1.138354 H -2.202636 -2.215808 -2.043241 H -3.528948 -2.941819 -1.175333 H -2.251974 -2.126964 -0.212710 C -3.606009 -0.832059 -1.055525 O -3.413113 0.000237 -0.164465 N -4.670948 -0.772269 -1.858793 H -4.975931 -1.488498 -2.501434 C -5.755450 0.110137 -1.506451 H -5.365695 1.115837 -1.350020 H -6.525355 0.186187 -2.252545 H -6.284666 -0.170086 -0.576383 NMA-30water-NPT-pos-1_06860 FINAL SINGLE POINT ENERGY -248.231246162785 Magnitude (Debye) : 4.07419 C -2.827969 -2.140272 -1.133586 H -2.214648 -2.265470 -2.049271 H -3.569832 -2.932701 -1.163181 H -2.255629 -2.159011 -0.203569 C -3.611533 -0.839059 -1.049810 O -3.421814 -0.005149 -0.164286 N -4.675941 -0.767178 -1.858550 H -5.001796 -1.477491 -2.517288 C -5.753479 0.115828 -1.507569 H -5.369770 1.118835 -1.340700 H -6.521628 0.203498 -2.268168 H -6.271760 -0.138637 -0.554511 NMA-30water-NPT-pos-1_06861 FINAL SINGLE POINT ENERGY -248.229860594447 Magnitude (Debye) : 4.03414 C -2.825449 -2.138651 -1.129113 H -2.228501 -2.311621 -2.048124 H -3.610076 -2.923920 -1.150147 H -2.257297 -2.194664 -0.198646 C -3.617484 -0.847035 -1.044695 O -3.430265 -0.010025 -0.164333 N -4.681426 -0.762314 -1.858556 H -5.019742 -1.466915 -2.528641 C -5.752132 0.122433 -1.507903 H -5.372416 1.123754 -1.331905 H -6.516159 0.217921 -2.286849 H -6.254295 -0.110906 -0.537343 NMA-30water-NPT-pos-1_06862 FINAL SINGLE POINT ENERGY -248.228293669387 Magnitude (Debye) : 4.00354 C -2.823546 -2.137187 -1.124962 H -2.244009 -2.352806 -2.039642 H -3.644520 -2.911687 -1.136098 H -2.257049 -2.232449 -0.197945 C -3.623809 -0.855885 -1.040378 O -3.438458 -0.014338 -0.164488 N -4.687339 -0.757900 -1.858919 H -5.028500 -1.455220 -2.533648 C -5.751598 0.130067 -1.507505 H -5.372726 1.131456 -1.324555 H -6.507352 0.228912 -2.305030 H -6.233391 -0.087904 -0.526543 NMA-30water-NPT-pos-1_06863 FINAL SINGLE POINT ENERGY -248.227176236394 Magnitude (Debye) : 3.98829 C -2.822742 -2.136349 -1.121063 H -2.260300 -2.388005 -2.025221 H -3.669581 -2.894160 -1.121089 H -2.254979 -2.270728 -0.201036 C -3.630439 -0.865395 -1.036955 O -3.446388 -0.018090 -0.164688 N -4.693510 -0.754016 -1.859603 H -5.028178 -1.442710 -2.532450 C -5.751881 0.138847 -1.506500 H -5.370205 1.142013 -1.319575 H -6.494427 0.236243 -2.319833 H -6.210890 -0.070589 -0.522265 NMA-30water-NPT-pos-1_06864 FINAL SINGLE POINT ENERGY -248.226286660891 Magnitude (Debye) : 3.99174 C -2.823372 -2.136408 -1.117247 H -2.275929 -2.416737 -2.007659 H -3.683791 -2.871620 -1.105296 H -2.251221 -2.307774 -0.207183 C -3.637290 -0.875245 -1.034424 O -3.454061 -0.021330 -0.164925 N -4.699680 -0.750603 -1.860430 H -5.020263 -1.431494 -2.527228 C -5.752798 0.148878 -1.505056 H -5.364812 1.154685 -1.317786 H -6.477775 0.240053 -2.329599 H -6.189130 -0.059713 -0.523196 NMA-30water-NPT-pos-1_06865 FINAL SINGLE POINT ENERGY -248.225068535983 Magnitude (Debye) : 4.01333 C -2.825587 -2.137452 -1.113295 H -2.289178 -2.439044 -1.990640 H -3.687929 -2.846294 -1.088947 H -2.245954 -2.341835 -0.215470 C -3.644281 -0.885032 -1.032699 O -3.461490 -0.024142 -0.165234 N -4.705542 -0.747501 -1.861119 H -5.007258 -1.424898 -2.521654 C -5.754011 0.160219 -1.503347 H -5.356915 1.168194 -1.319762 H -6.459008 0.240838 -2.334127 H -6.170603 -0.055687 -0.526927 NMA-30water-NPT-pos-1_06866 FINAL SINGLE POINT ENERGY -248.223466730094 Magnitude (Debye) : 4.04820 C -2.829334 -2.139421 -1.109009 H -2.298574 -2.455253 -1.977782 H -3.684957 -2.822069 -1.072269 H -2.239379 -2.371233 -0.224910 C -3.651342 -0.894323 -1.031654 O -3.468698 -0.026625 -0.165667 N -4.710819 -0.744550 -1.861397 H -4.991848 -1.426038 -2.519453 C -5.755113 0.172848 -1.501508 H -5.347164 1.181121 -1.325686 H -6.440745 0.239364 -2.334615 H -6.157516 -0.058447 -0.530744 NMA-30water-NPT-pos-1_06867 FINAL SINGLE POINT ENERGY -248.221928178094 Magnitude (Debye) : 4.08702 C -2.834335 -2.142161 -1.104302 H -2.303515 -2.465589 -1.971477 H -3.679568 -2.803953 -1.055434 H -2.231695 -2.394455 -0.234540 C -3.658419 -0.902709 -1.031146 O -3.475709 -0.028875 -0.166270 N -4.715343 -0.741725 -1.861143 H -4.975890 -1.435810 -2.522348 C -5.755723 0.186632 -1.499588 H -5.336334 1.192312 -1.335276 H -6.426114 0.236538 -2.333237 H -6.151293 -0.067301 -0.532715 NMA-30water-NPT-pos-1_06868 FINAL SINGLE POINT ENERGY -248.220924258409 Magnitude (Debye) : 4.11889 C -2.840161 -2.145509 -1.099255 H -2.304661 -2.469871 -1.972100 H -3.676893 -2.796944 -1.038562 H -2.223095 -2.410269 -0.243499 C -3.665478 -0.909854 -1.031051 O -3.482543 -0.030965 -0.167067 N -4.719076 -0.739211 -1.860467 H -4.960032 -1.451795 -2.528970 C -5.755589 0.201311 -1.497543 H -5.325157 1.201187 -1.347800 H -6.417917 0.233247 -2.332247 H -6.152237 -0.080800 -0.532584 NMA-30water-NPT-pos-1_06869 FINAL SINGLE POINT ENERGY -248.220775461281 Magnitude (Debye) : 4.13559 C -2.846413 -2.149401 -1.094086 H -2.303822 -2.467573 -1.978082 H -3.680251 -2.804247 -1.021828 H -2.213791 -2.417807 -0.251099 C -3.672493 -0.915538 -1.031269 O -3.489205 -0.032942 -0.168050 N -4.722063 -0.737330 -1.859631 H -4.944248 -1.469302 -2.535872 C -5.754651 0.216497 -1.495302 H -5.314169 1.207911 -1.362181 H -6.417682 0.230262 -2.332864 H -6.159519 -0.096764 -0.531856 NMA-30water-NPT-pos-1_06870 FINAL SINGLE POINT ENERGY -248.221360237320 Magnitude (Debye) : 4.13448 C -2.852922 -2.153940 -1.089063 H -2.303354 -2.458178 -1.986762 H -3.689209 -2.825743 -1.005635 H -2.204061 -2.416637 -0.256863 C -3.679437 -0.919669 -1.031723 O -3.495679 -0.034828 -0.169183 N -4.724373 -0.736378 -1.858906 H -4.928616 -1.483536 -2.539560 C -5.753053 0.231700 -1.492874 H -5.303628 1.213376 -1.377162 H -6.425080 0.228241 -2.334564 H -6.171506 -0.112536 -0.532998 NMA-30water-NPT-pos-1_06871 FINAL SINGLE POINT ENERGY -248.222266504474 Magnitude (Debye) : 4.11825 C -2.859786 -2.159355 -1.084404 H -2.305442 -2.441558 -1.995407 H -3.699782 -2.858021 -0.990667 H -2.194282 -2.406760 -0.260563 C -3.686270 -0.922274 -1.032343 O -3.501929 -0.036623 -0.170412 N -4.726068 -0.736514 -1.858465 H -4.913701 -1.491270 -2.537990 C -5.751075 0.246386 -1.490395 H -5.293536 1.218932 -1.391490 H -6.438096 0.227802 -2.335347 H -6.186228 -0.125422 -0.538323 NMA-30water-NPT-pos-1_06872 FINAL SINGLE POINT ENERGY -248.223352507694 Magnitude (Debye) : 4.09313 C -2.867240 -2.165866 -1.080233 H -2.311571 -2.418173 -2.001981 H -3.706603 -2.895947 -0.977733 H -2.184933 -2.388575 -0.262241 C -3.692936 -0.923472 -1.033049 O -3.507903 -0.038309 -0.171675 N -4.727203 -0.737709 -1.858345 H -4.900575 -1.491608 -2.531161 C -5.749023 0.260053 -1.488101 H -5.283792 1.225894 -1.404075 H -6.453822 0.229564 -2.332772 H -6.201790 -0.133136 -0.549126 NMA-30water-NPT-pos-1_06873 FINAL SINGLE POINT ENERGY -248.224690693189 Magnitude (Debye) : 4.06700 C -2.875499 -2.173568 -1.076564 H -2.322259 -2.389066 -2.005552 H -3.705105 -2.934437 -0.967528 H -2.176582 -2.362809 -0.262231 C -3.699361 -0.923444 -1.033744 O -3.513544 -0.039858 -0.172912 N -4.727838 -0.739736 -1.858445 H -4.890668 -1.486120 -2.521151 C -5.747125 0.272316 -1.486269 H -5.274427 1.234965 -1.414090 H -6.469366 0.234097 -2.325040 H -6.216682 -0.134145 -0.565245 NMA-30water-NPT-pos-1_06874 FINAL SINGLE POINT ENERGY -248.226244979736 Magnitude (Debye) : 4.04770 C -2.884678 -2.182379 -1.073312 H -2.337046 -2.355723 -2.006393 H -3.692658 -2.969577 -0.960477 H -2.169872 -2.330472 -0.261154 C -3.705470 -0.922418 -1.034313 O -3.518794 -0.041225 -0.174069 N -4.728057 -0.742215 -1.858562 H -4.885557 -1.478433 -2.511681 C -5.745468 0.282971 -1.485162 H -5.265778 1.245871 -1.420991 H -6.482529 0.241849 -2.311677 H -6.229983 -0.127870 -0.584966 NMA-30water-NPT-pos-1_06875 FINAL SINGLE POINT ENERGY -248.227822276414 Magnitude (Debye) : 4.04074 C -2.894762 -2.192030 -1.070324 H -2.354668 -2.319855 -2.005791 H -3.668907 -2.999201 -0.956660 H -2.165483 -2.292821 -0.259867 C -3.711206 -0.920653 -1.034639 O -3.523606 -0.042355 -0.175101 N -4.727989 -0.744699 -1.858474 H -4.886624 -1.472939 -2.506930 C -5.743991 0.292002 -1.485006 H -5.258480 1.257430 -1.424499 H -6.492192 0.253080 -2.293764 H -6.241455 -0.114730 -0.605209 NMA-30water-NPT-pos-1_06876 FINAL SINGLE POINT ENERGY -248.229087819555 Magnitude (Debye) : 4.04664 C -2.905585 -2.202084 -1.067428 H -2.373429 -2.283142 -2.005556 H -3.635750 -3.023226 -0.955777 H -2.164045 -2.251360 -0.259339 C -3.716551 -0.918448 -1.034619 O -3.527947 -0.043185 -0.175959 N -4.727833 -0.746848 -1.858077 H -4.894589 -1.472550 -2.509513 C -5.742511 0.299540 -1.485962 H -5.253254 1.268009 -1.424553 H -6.498453 0.267828 -2.273812 H -6.251458 -0.095981 -0.622049 NMA-30water-NPT-pos-1_06877 FINAL SINGLE POINT ENERGY -248.229385144032 Magnitude (Debye) : 4.05961 C -2.916817 -2.211930 -1.064509 H -2.391721 -2.247036 -2.007246 H -3.597108 -3.043843 -0.957154 H -2.166005 -2.207820 -0.260477 C -3.721538 -0.916135 -1.034187 O -3.531796 -0.043647 -0.176593 N -4.727873 -0.748560 -1.857496 H -4.909100 -1.476832 -2.518802 C -5.740793 0.305779 -1.488088 H -5.250604 1.276133 -1.421276 H -6.502468 0.285913 -2.255291 H -6.260585 -0.073290 -0.631680 NMA-30water-NPT-pos-1_06878 FINAL SINGLE POINT ENERGY -248.228430909966 Magnitude (Debye) : 4.07039 C -2.927984 -2.220819 -1.061568 H -2.408490 -2.212713 -2.011446 H -3.558209 -3.065219 -0.959844 H -2.171465 -2.164097 -0.263926 C -3.726245 -0.914064 -1.033321 O -3.535138 -0.043678 -0.176949 N -4.728446 -0.749945 -1.857048 H -4.928735 -1.482359 -2.531209 C -5.738645 0.310882 -1.491297 H -5.250560 1.280966 -1.414948 H -6.505915 0.306969 -2.241789 H -6.269038 -0.048149 -0.631712 NMA-30water-NPT-pos-1_06879 FINAL SINGLE POINT ENERGY -248.227049557540 Magnitude (Debye) : 4.07147 C -2.938590 -2.227977 -1.058737 H -2.423432 -2.181184 -2.017487 H -3.524015 -3.092000 -0.962891 H -2.180055 -2.122147 -0.269884 C -3.730790 -0.912576 -1.032039 O -3.537957 -0.043231 -0.176976 N -4.729882 -0.751176 -1.857087 H -4.951479 -1.484907 -2.542186 C -5.736027 0.314926 -1.495362 H -5.252557 1.282564 -1.405981 H -6.510111 0.330469 -2.235904 H -6.276114 -0.021467 -0.622186 NMA-30water-NPT-pos-1_06880 FINAL SINGLE POINT ENERGY -248.226206208021 Magnitude (Debye) : 4.06031 C -2.948304 -2.232845 -1.056222 H -2.436835 -2.153413 -2.023804 H -3.497136 -3.126467 -0.965711 H -2.190869 -2.083834 -0.277994 C -3.735315 -0.911960 -1.030386 O -3.540226 -0.042286 -0.176639 N -4.732438 -0.752349 -1.857859 H -4.975340 -1.481475 -2.548156 C -5.733092 0.317904 -1.499986 H -5.255487 1.281806 -1.394901 H -6.515140 0.355717 -2.238348 H -6.280240 0.006367 -0.605629 NMA-30water-NPT-pos-1_06881 FINAL SINGLE POINT ENERGY -248.225657829661 Magnitude (Debye) : 4.03887 C -2.957071 -2.235279 -1.054231 H -2.449213 -2.130337 -2.028639 H -3.476882 -3.166306 -0.968287 H -2.202536 -2.050795 -0.287365 C -3.739974 -0.912420 -1.028416 O -3.541920 -0.040860 -0.175924 N -4.736252 -0.753428 -1.859425 H -4.998835 -1.471248 -2.547525 C -5.730148 0.319798 -1.504888 H -5.257908 1.280056 -1.382349 H -6.519605 0.381809 -2.247782 H -6.279582 0.035065 -0.586082 NMA-30water-NPT-pos-1_06882 FINAL SINGLE POINT ENERGY -248.224634502565 Magnitude (Debye) : 4.01315 C -2.965038 -2.235517 -1.052921 H -2.460964 -2.112751 -2.030708 H -3.460489 -3.205426 -0.970968 H -2.213413 -2.024318 -0.296734 C -3.744922 -0.914044 -1.026170 O -3.543018 -0.039007 -0.174857 N -4.741326 -0.754234 -1.861650 H -5.021302 -1.455812 -2.540988 C -5.727529 0.320658 -1.509857 H -5.258386 1.278604 -1.369095 H -6.521195 0.407649 -2.261505 H -6.272797 0.064037 -0.567782 NMA-30water-NPT-pos-1_06883 FINAL SINGLE POINT ENERGY -248.223107672744 Magnitude (Debye) : 3.99127 C -2.972394 -2.233966 -1.052379 H -2.472158 -2.101166 -2.029599 H -3.445149 -3.236907 -0.974122 H -2.221909 -2.005288 -0.304785 C -3.750309 -0.916799 -1.023668 O -3.543519 -0.036821 -0.173503 N -4.747535 -0.754480 -1.864226 H -5.043051 -1.438868 -2.531335 C -5.725476 0.320657 -1.514754 H -5.255829 1.278108 -1.356072 H -6.517668 0.432056 -2.276490 H -6.259524 0.092255 -0.554102 NMA-30water-NPT-pos-1_06884 FINAL SINGLE POINT ENERGY -248.221957360305 Magnitude (Debye) : 3.98229 C -2.979264 -2.231008 -1.052603 H -2.482467 -2.095701 -2.025890 H -3.429221 -3.255463 -0.977916 H -2.226870 -1.994209 -0.310515 C -3.756278 -0.920541 -1.020902 O -3.543449 -0.034423 -0.171964 N -4.754656 -0.753844 -1.866753 H -5.065160 -1.425271 -2.522568 C -5.724071 0.320099 -1.519489 H -5.249693 1.278333 -1.344390 H -6.507667 0.453941 -2.290267 H -6.240556 0.118327 -0.546954 NMA-30water-NPT-pos-1_06885 FINAL SINGLE POINT ENERGY -248.222050113184 Magnitude (Debye) : 3.99257 C -2.985667 -2.226912 -1.053496 H -2.491221 -2.096055 -2.021022 H -3.412517 -3.258566 -0.982259 H -2.227890 -1.991256 -0.313532 C -3.762959 -0.925039 -1.017849 O -3.542868 -0.031957 -0.170366 N -4.762445 -0.752108 -1.868885 H -5.088703 -1.419102 -2.518029 C -5.723223 0.319373 -1.524010 H -5.239971 1.278306 -1.335268 H -6.491160 0.472493 -2.301437 H -6.217773 0.140690 -0.546539 NMA-30water-NPT-pos-1_06886 FINAL SINGLE POINT ENERGY -248.223063957614 Magnitude (Debye) : 4.02170 C -2.991509 -2.221799 -1.054889 H -2.497570 -2.101539 -2.016925 H -3.396213 -3.246781 -0.986819 H -2.225392 -1.996292 -0.314146 C -3.770463 -0.930011 -1.014487 O -3.541855 -0.029574 -0.168842 N -4.770718 -0.749309 -1.870488 H -5.113648 -1.421505 -2.518293 C -5.722694 0.318889 -1.528299 H -5.227023 1.276786 -1.329871 H -6.469537 0.487323 -2.309894 H -6.193917 0.157830 -0.551381 NMA-30water-NPT-pos-1_06887 FINAL SINGLE POINT ENERGY -248.223795745202 Magnitude (Debye) : 4.06194 C -2.996582 -2.215615 -1.056596 H -2.500750 -2.111176 -2.015422 H -3.382672 -3.223833 -0.991055 H -2.220465 -2.008827 -0.313240 C -3.778866 -0.935152 -1.010803 O -3.540504 -0.027426 -0.167512 N -4.779385 -0.745764 -1.871670 H -5.138400 -1.430179 -2.520742 C -5.722149 0.319002 -1.532360 H -5.211380 1.272765 -1.329102 H -6.445411 0.498526 -2.316769 H -6.172191 0.168517 -0.558691 NMA-30water-NPT-pos-1_06888 FINAL SINGLE POINT ENERGY -248.223686716706 Magnitude (Debye) : 4.10257 C -3.000582 -2.208144 -1.058483 H -2.500414 -2.123830 -2.017580 H -3.375160 -3.196269 -0.994297 H -2.214513 -2.027949 -0.311953 C -3.788197 -0.940159 -1.006814 O -3.538908 -0.025652 -0.166473 N -4.788392 -0.741952 -1.872650 H -5.160532 -1.441037 -2.521280 C -5.721229 0.319969 -1.536197 H -5.193586 1.265800 -1.333403 H -6.422114 0.506623 -2.324054 H -6.155687 0.172018 -0.565232 NMA-30water-NPT-pos-1_06889 FINAL SINGLE POINT ENERGY -248.223798588506 Magnitude (Debye) : 4.13472 C -3.003160 -2.199113 -1.060519 H -2.496873 -2.138330 -2.023267 H -3.377171 -3.171899 -0.995905 H -2.208884 -2.052318 -0.311333 C -3.798421 -0.944741 -1.002564 O -3.537149 -0.024370 -0.165785 N -4.797640 -0.738345 -1.873609 H -5.177927 -1.450350 -2.516444 C -5.719651 0.321927 -1.539775 H -5.174121 1.256137 -1.342644 H -6.402851 0.512348 -2.333804 H -6.146695 0.168298 -0.568604 NMA-30water-NPT-pos-1_06890 FINAL SINGLE POINT ENERGY -248.225398988157 Magnitude (Debye) : 4.15335 C -3.004035 -2.188443 -1.062770 H -2.491119 -2.153554 -2.031190 H -3.391177 -3.156477 -0.995540 H -2.204594 -2.080258 -0.312056 C -3.809432 -0.948630 -0.998122 O -3.535289 -0.023671 -0.165475 N -4.806949 -0.735304 -1.874594 H -5.189533 -1.456063 -2.504593 C -5.717314 0.324903 -1.543017 H -5.153394 1.244666 -1.356108 H -6.389716 0.516337 -2.347079 H -6.146165 0.158139 -0.568422 NMA-30water-NPT-pos-1_06891 FINAL SINGLE POINT ENERGY -248.227911107597 Magnitude (Debye) : 4.15698 C -3.003133 -2.176505 -1.065355 H -2.484603 -2.168476 -2.039386 H -3.417266 -3.150343 -0.993410 H -2.202203 -2.109933 -0.314278 C -3.821056 -0.951587 -0.993565 O -3.533380 -0.023611 -0.165538 N -4.816053 -0.733039 -1.875509 H -5.195648 -1.458279 -2.486215 C -5.714349 0.328836 -1.545838 H -5.131775 1.232745 -1.372588 H -6.383054 0.518886 -2.363181 H -6.153595 0.143123 -0.566576 NMA-30water-NPT-pos-1_06892 FINAL SINGLE POINT ENERGY -248.229358912587 Magnitude (Debye) : 4.14794 C -3.000642 -2.164102 -1.068390 H -2.478868 -2.182184 -2.045913 H -3.452859 -3.148410 -0.990283 H -2.201820 -2.139542 -0.317639 C -3.833056 -0.953409 -0.988969 O -3.531465 -0.024206 -0.165948 N -4.824634 -0.731591 -1.876131 H -5.197890 -1.459254 -2.463727 C -5.711079 0.333608 -1.548202 H -5.109686 1.221920 -1.390576 H -6.381583 0.519966 -2.379778 H -6.167388 0.125448 -0.566345 NMA-30water-NPT-pos-1_06893 FINAL SINGLE POINT ENERGY -248.228894028129 Magnitude (Debye) : 4.13275 C -2.996958 -2.152170 -1.071956 H -2.475173 -2.193896 -2.049461 H -3.493780 -3.143529 -0.987213 H -2.203214 -2.167477 -0.321400 C -3.845148 -0.953948 -0.984403 O -3.529598 -0.025429 -0.166664 N -4.832372 -0.730861 -1.876173 H -5.198804 -1.462792 -2.440770 C -5.707919 0.339071 -1.550145 H -5.087743 1.213548 -1.408485 H -6.383149 0.519457 -2.393844 H -6.185436 0.107589 -0.571046 NMA-30water-NPT-pos-1_06894 FINAL SINGLE POINT ENERGY -248.227556531652 Magnitude (Debye) : 4.12005 C -2.992581 -2.141496 -1.076069 H -2.474222 -2.202984 -2.049738 H -3.535652 -3.129811 -0.985227 H -2.205971 -2.192421 -0.324654 C -3.857015 -0.953126 -0.979921 O -3.527844 -0.027214 -0.167640 N -4.839025 -0.730714 -1.875389 H -5.200973 -1.472660 -2.420793 C -5.705262 0.345076 -1.551770 H -5.066882 1.208443 -1.424858 H -6.385596 0.517401 -2.402770 H -6.205660 0.091941 -0.582943 NMA-30water-NPT-pos-1_06895 FINAL SINGLE POINT ENERGY -248.226580458758 Magnitude (Debye) : 4.11582 C -2.988039 -2.132583 -1.080669 H -2.476028 -2.209021 -2.047596 H -3.574808 -3.104138 -0.985117 H -2.209683 -2.213377 -0.326571 C -3.868317 -0.950943 -0.975576 O -3.526275 -0.029457 -0.168816 N -4.844506 -0.731126 -1.873695 H -5.205834 -1.490304 -2.405318 C -5.703393 0.351492 -1.553216 H -5.048398 1.206688 -1.438484 H -6.387382 0.514156 -2.405159 H -6.226398 0.080497 -0.602683 NMA-30water-NPT-pos-1_06896 FINAL SINGLE POINT ENERGY -248.226013233044 Magnitude (Debye) : 4.11965 C -2.983822 -2.125634 -1.085614 H -2.479925 -2.211792 -2.044892 H -3.608763 -3.066404 -0.987343 H -2.214098 -2.229654 -0.326614 C -3.878706 -0.947487 -0.971422 O -3.524963 -0.032023 -0.170119 N -4.848920 -0.732265 -1.871218 H -5.213080 -1.513582 -2.393224 C -5.702446 0.358215 -1.554637 H -5.033797 1.207734 -1.448452 H -6.387882 0.510417 -2.401206 H -6.246647 0.074613 -0.629137 NMA-30water-NPT-pos-1_06897 FINAL SINGLE POINT ENERGY -248.225135791930 Magnitude (Debye) : 4.12538 C -2.980325 -2.120573 -1.090707 H -2.484777 -2.211281 -2.044030 H -3.636508 -3.019335 -0.992001 H -2.219185 -2.240833 -0.324666 C -3.887841 -0.942927 -0.967534 O -3.523968 -0.034753 -0.171450 N -4.852501 -0.734412 -1.868204 H -5.221206 -1.537846 -2.381787 C -5.702396 0.365154 -1.556192 H -5.024496 1.210722 -1.454134 H -6.387431 0.507152 -2.392718 H -6.266180 0.074864 -0.659545 NMA-30water-NPT-pos-1_06898 FINAL SINGLE POINT ENERGY -248.223530541910 Magnitude (Debye) : 4.12404 C -2.977775 -2.117080 -1.095749 H -2.489361 -2.207586 -2.047196 H -3.658746 -2.968131 -0.998832 H -2.225090 -2.246735 -0.321052 C -3.895404 -0.937495 -0.964010 O -3.523324 -0.037461 -0.172682 N -4.855524 -0.737793 -1.864890 H -5.228569 -1.558285 -2.368359 C -5.703083 0.372212 -1.558022 H -5.021474 1.214870 -1.455170 H -6.387143 0.505461 -2.382810 H -6.285501 0.081035 -0.689951 NMA-30water-NPT-pos-1_06899 FINAL SINGLE POINT ENERGY -248.221592978431 Magnitude (Debye) : 4.10780 C -2.976192 -2.114654 -1.100621 H -2.492833 -2.200827 -2.055473 H -3.677867 -2.919750 -1.007298 H -2.232027 -2.247421 -0.316427 C -3.901112 -0.931472 -0.960981 O -3.523035 -0.039946 -0.173663 N -4.858230 -0.742461 -1.861414 H -5.234158 -1.571708 -2.351451 C -5.704274 0.379266 -1.560244 H -5.024998 1.219783 -1.451452 H -6.388432 0.506386 -2.375176 H -6.305540 0.092302 -0.716041 NMA-30water-NPT-pos-1_06900 FINAL SINGLE POINT ENERGY -248.220360592426 Magnitude (Debye) : 4.07220 C -2.975418 -2.112739 -1.105327 H -2.495052 -2.191093 -2.068293 H -3.697159 -2.881379 -1.016767 H -2.240147 -2.243213 -0.311595 C -3.904735 -0.925159 -0.958599 O -3.523071 -0.041996 -0.174224 N -4.860796 -0.748246 -1.857783 H -5.237939 -1.577365 -2.331087 C -5.705785 0.386144 -1.562933 H -5.034519 1.225591 -1.443104 H -6.392269 0.510690 -2.372989 H -6.327031 0.107621 -0.734357 NMA-30water-NPT-pos-1_06901 FINAL SINGLE POINT ENERGY -248.220563731611 Magnitude (Debye) : 4.01864 C -2.975283 -2.110900 -1.109980 H -2.496549 -2.178507 -2.083584 H -3.718925 -2.858081 -1.026804 H -2.249425 -2.234702 -0.307307 C -3.906112 -0.918859 -0.957021 O -3.523380 -0.043410 -0.174199 N -4.863327 -0.754759 -1.853886 H -5.240925 -1.577101 -2.308736 C -5.707605 0.392626 -1.566117 H -5.048778 1.232873 -1.430466 H -6.398451 0.518671 -2.377778 H -6.349792 0.126137 -0.743448 NMA-30water-NPT-pos-1_06902 FINAL SINGLE POINT ENERGY -248.221824030602 Magnitude (Debye) : 3.95551 C -2.975799 -2.108982 -1.114737 H -2.498201 -2.163319 -2.098540 H -3.742481 -2.850917 -1.037386 H -2.259613 -2.222734 -0.304095 C -3.905169 -0.912853 -0.956383 O -3.523901 -0.044009 -0.173449 N -4.865863 -0.761440 -1.849529 H -5.245011 -1.574917 -2.286928 C -5.709941 0.398471 -1.569783 H -5.066140 1.242333 -1.414079 H -6.405383 0.530104 -2.388969 H -6.372417 0.147348 -0.744278 NMA-30water-NPT-pos-1_06903 FINAL SINGLE POINT ENERGY -248.223354721293 Magnitude (Debye) : 3.89632 C -2.977216 -2.107086 -1.119742 H -2.500806 -2.145964 -2.110556 H -3.764004 -2.857137 -1.048814 H -2.270247 -2.208340 -0.302216 C -3.901918 -0.907378 -0.956778 O -3.524584 -0.043658 -0.171887 N -4.868425 -0.767673 -1.844509 H -5.252367 -1.575570 -2.268387 C -5.713132 0.403487 -1.573876 H -5.085050 1.254297 -1.394702 H -6.410585 0.544320 -2.404345 H -6.392670 0.170912 -0.739614 NMA-30water-NPT-pos-1_06904 FINAL SINGLE POINT ENERGY -248.225074347893 Magnitude (Debye) : 3.85446 C -2.979887 -2.105437 -1.125079 H -2.504756 -2.127031 -2.117933 H -3.778400 -2.872107 -1.061443 H -2.280728 -2.192624 -0.301704 C -3.896467 -0.902599 -0.958240 O -3.525393 -0.042281 -0.169489 N -4.871076 -0.772978 -1.838710 H -5.264342 -1.582167 -2.254732 C -5.717494 0.407595 -1.578304 H -5.104426 1.268255 -1.373358 H -6.411587 0.560397 -2.421071 H -6.408317 0.196330 -0.732895 NMA-30water-NPT-pos-1_06905 FINAL SINGLE POINT ENERGY -248.227125777929 Magnitude (Debye) : 3.83711 C -2.984099 -2.104245 -1.130754 H -2.509874 -2.107182 -2.120244 H -3.781423 -2.891236 -1.075462 H -2.290444 -2.176656 -0.302506 C -3.889013 -0.898597 -0.960731 O -3.526308 -0.039873 -0.166296 N -4.873983 -0.777164 -1.832173 H -5.280474 -1.594172 -2.245532 C -5.723195 0.410853 -1.582932 H -5.123758 1.282753 -1.351359 H -6.406699 0.577353 -2.436670 H -6.417887 0.222735 -0.727215 NMA-30water-NPT-pos-1_06906 FINAL SINGLE POINT ENERGY -248.229340898074 Magnitude (Debye) : 3.84280 C -2.989972 -2.103643 -1.136683 H -2.515405 -2.087051 -2.118367 H -3.770845 -2.911049 -1.090827 H -2.298907 -2.161390 -0.304634 C -3.879844 -0.895361 -0.964155 O -3.527322 -0.036497 -0.162407 N -4.877390 -0.780313 -1.825063 H -5.298575 -1.607768 -2.238631 C -5.730203 0.413426 -1.587593 H -5.142870 1.295750 -1.330229 H -6.395426 0.594320 -2.449654 H -6.421105 0.248881 -0.724687 NMA-30water-NPT-pos-1_06907 FINAL SINGLE POINT ENERGY -248.231393145659 Magnitude (Debye) : 3.86356 C -2.997412 -2.103656 -1.142701 H -2.520138 -2.067146 -2.114197 H -3.746796 -2.929649 -1.107300 H -2.305822 -2.147619 -0.308249 C -3.869329 -0.892790 -0.968367 O -3.528428 -0.032279 -0.157965 N -4.881525 -0.782620 -1.817572 H -5.315816 -1.618171 -2.231416 C -5.738287 0.415520 -1.592095 H -5.161529 1.305251 -1.311530 H -6.378535 0.610656 -2.459811 H -6.419006 0.273241 -0.726151 NMA-30water-NPT-pos-1_06908 FINAL SINGLE POINT ENERGY -248.232895982618 Magnitude (Debye) : 3.88935 C -3.006098 -2.104195 -1.148605 H -2.522680 -2.047797 -2.110052 H -3.711680 -2.946907 -1.124516 H -2.311076 -2.135949 -0.313636 C -3.857909 -0.890708 -0.973197 O -3.529607 -0.027392 -0.153139 N -4.886506 -0.784239 -1.809827 H -5.329871 -1.621815 -2.221947 C -5.747052 0.417313 -1.596250 H -5.179142 1.309897 -1.296613 H -6.357874 0.626011 -2.468197 H -6.413837 0.294178 -0.731134 NMA-30water-NPT-pos-1_06909 FINAL SINGLE POINT ENERGY -248.233406591092 Magnitude (Debye) : 3.91140 C -3.015495 -2.105047 -1.154227 H -2.521869 -2.029167 -2.107853 H -3.669737 -2.964466 -1.142096 H -2.314655 -2.126800 -0.321077 C -3.846079 -0.888883 -0.978458 O -3.530823 -0.022039 -0.148114 N -4.892296 -0.785200 -1.801851 H -5.339570 -1.617462 -2.209507 C -5.756006 0.418912 -1.599902 H -5.194648 1.309312 -1.286402 H -6.335935 0.640306 -2.476787 H -6.408723 0.310147 -0.738052 NMA-30water-NPT-pos-1_06910 FINAL SINGLE POINT ENERGY -248.232799601497 Magnitude (Debye) : 3.92582 C -3.024928 -2.105913 -1.159494 H -2.517194 -2.011349 -2.108401 H -3.626112 -2.985195 -1.159759 H -2.316559 -2.120411 -0.330701 C -3.834370 -0.887048 -0.983957 O -3.532030 -0.016443 -0.143077 N -4.898716 -0.785390 -1.793570 H -5.345134 -1.606496 -2.194736 C -5.764662 0.420338 -1.602962 H -5.206628 1.304164 -1.281245 H -6.315212 0.653589 -2.487721 H -6.407083 0.319916 -0.744781 NMA-30water-NPT-pos-1_06911 FINAL SINGLE POINT ENERGY -248.231448520390 Magnitude (Debye) : 3.93497 C -3.033709 -2.106526 -1.164463 H -2.509007 -1.994499 -2.111147 H -3.585348 -3.011687 -1.177403 H -2.316742 -2.116858 -0.342355 C -3.823320 -0.884921 -0.989488 O -3.533180 -0.010824 -0.138222 N -4.905478 -0.784571 -1.784835 H -5.348106 -1.592649 -2.179484 C -5.772666 0.421542 -1.605424 H -5.213572 1.295948 -1.280863 H -6.297504 0.665778 -2.502269 H -6.411780 0.322783 -0.749593 NMA-30water-NPT-pos-1_06912 FINAL SINGLE POINT ENERGY -248.229900130406 Magnitude (Debye) : 3.94595 C -3.041287 -2.106811 -1.169288 H -2.498418 -1.978907 -2.114586 H -3.549976 -3.044161 -1.195056 H -2.315125 -2.116089 -0.355576 C -3.813440 -0.882220 -0.994831 O -3.534226 -0.005397 -0.133744 N -4.912253 -0.782456 -1.775480 H -5.350804 -1.580924 -2.166264 C -5.779874 0.422450 -1.607344 H -5.214275 1.286520 -1.284439 H -6.283493 0.676437 -2.520029 H -6.424257 0.318728 -0.752132 NMA-30water-NPT-pos-1_06913 FINAL SINGLE POINT ENERGY -248.228367794780 Magnitude (Debye) : 3.96583 C -3.047311 -2.106969 -1.174174 H -2.486920 -1.964974 -2.116973 H -3.520294 -3.079437 -1.212721 H -2.311660 -2.117958 -0.369652 C -3.805175 -0.878690 -0.999750 O -3.535130 -0.000357 -0.129840 N -4.918769 -0.778853 -1.765402 H -5.355162 -1.575446 -2.157174 C -5.786348 0.423002 -1.608788 H -5.208256 1.277503 -1.290836 H -6.272851 0.684760 -2.538934 H -6.444108 0.308470 -0.753812 NMA-30water-NPT-pos-1_06914 FINAL SINGLE POINT ENERGY -248.226760530713 Magnitude (Debye) : 3.99657 C -3.051588 -2.107373 -1.179318 H -2.475965 -1.953112 -2.117005 H -3.495422 -3.112090 -1.230254 H -2.306434 -2.122242 -0.383766 C -3.798877 -0.874129 -1.004006 O -3.535859 0.004132 -0.126690 N -4.924913 -0.773835 -1.754648 H -5.361434 -1.577107 -2.152730 C -5.792269 0.423192 -1.609789 H -5.196102 1.269743 -1.298884 H -6.264740 0.689803 -2.556065 H -6.469346 0.293375 -0.757302 NMA-30water-NPT-pos-1_06915 FINAL SINGLE POINT ENERGY -248.225106714919 Magnitude (Debye) : 4.03408 C -3.054012 -2.108383 -1.184851 H -2.466622 -1.943629 -2.114221 H -3.474505 -3.136679 -1.247370 H -2.299745 -2.128660 -0.397150 C -3.794784 -0.868428 -1.007380 O -3.536383 0.007944 -0.124444 N -4.930738 -0.767765 -1.743425 H -5.367919 -1.583044 -2.151581 C -5.797818 0.423070 -1.610337 H -5.179551 1.263096 -1.307577 H -6.258330 0.690805 -2.568739 H -6.497176 0.275230 -0.765442 NMA-30water-NPT-pos-1_06916 FINAL SINGLE POINT ENERGY -248.223872819660 Magnitude (Debye) : 4.07155 C -3.054530 -2.110189 -1.190816 H -2.459363 -1.936629 -2.109138 H -3.457322 -3.149439 -1.263736 H -2.292133 -2.136875 -0.409201 C -3.793015 -0.861600 -1.009698 O -3.536673 0.011004 -0.123200 N -4.936381 -0.761164 -1.732021 H -5.372025 -1.588497 -2.151409 C -5.803099 0.422730 -1.610387 H -5.161224 1.256671 -1.316120 H -6.253119 0.687426 -2.575347 H -6.524833 0.255957 -0.780253 NMA-30water-NPT-pos-1_06917 FINAL SINGLE POINT ENERGY -248.223676988909 Magnitude (Debye) : 4.10321 C -3.053139 -2.112751 -1.197149 H -2.454003 -1.931957 -2.103158 H -3.444388 -3.149057 -1.279076 H -2.284325 -2.146505 -0.419523 C -3.793564 -0.853790 -1.010850 O -3.536688 0.013292 -0.122991 N -4.941948 -0.754531 -1.720710 H -5.371585 -1.589229 -2.150129 C -5.808103 0.422274 -1.609884 H -5.144094 1.249398 -1.323843 H -6.249043 0.679852 -2.575796 H -6.550217 0.237333 -0.802361 NMA-30water-NPT-pos-1_06918 FINAL SINGLE POINT ENERGY -248.224496899649 Magnitude (Debye) : 4.12589 C -3.049876 -2.115779 -1.203697 H -2.449789 -1.929209 -2.098279 H -3.436899 -3.136880 -1.293260 H -2.277125 -2.157143 -0.427910 C -3.796311 -0.845266 -1.010806 O -3.536381 0.014849 -0.123781 N -4.947454 -0.748231 -1.709687 H -5.365628 -1.583024 -2.146667 C -5.812722 0.421777 -1.608781 H -5.130892 1.240605 -1.330085 H -6.246426 0.668778 -2.571558 H -6.572273 0.220773 -0.830819 NMA-30water-NPT-pos-1_06919 FINAL SINGLE POINT ENERGY -248.225651958173 Magnitude (Debye) : 4.13901 C -3.044810 -2.118766 -1.210259 H -2.445680 -1.927822 -2.096619 H -3.436607 -3.116760 -1.306375 H -2.271278 -2.168399 -0.434293 C -3.801043 -0.836394 -1.009612 O -3.535700 0.015776 -0.125467 N -4.952825 -0.742453 -1.699046 H -5.354600 -1.570250 -2.141289 C -5.816801 0.421275 -1.607071 H -5.123638 1.230419 -1.334135 H -6.245826 0.655281 -2.565358 H -6.591156 0.207191 -0.863242 NMA-30water-NPT-pos-1_06920 FINAL SINGLE POINT ENERGY -248.226478648978 Magnitude (Debye) : 4.14429 C -3.038032 -2.121066 -1.216647 H -2.440752 -1.927242 -2.099802 H -3.445572 -3.094259 -1.318733 H -2.267350 -2.179954 -0.438684 C -3.807477 -0.827598 -1.007380 O -3.534601 0.016221 -0.127897 N -4.957919 -0.737208 -1.688786 H -5.340256 -1.553804 -2.135629 C -5.820201 0.420760 -1.604813 H -5.123359 1.219908 -1.335230 H -6.247742 0.640584 -2.560410 H -6.608138 0.196954 -0.896212 NMA-30water-NPT-pos-1_06921 FINAL SINGLE POINT ENERGY -248.227310094409 Magnitude (Debye) : 4.14516 C -3.029672 -2.122060 -1.222750 H -2.434619 -1.927122 -2.108399 H -3.465500 -3.074735 -1.330737 H -2.265657 -2.191601 -0.441124 C -3.815269 -0.819313 -1.004260 O -3.533055 0.016367 -0.130884 N -4.962586 -0.732377 -1.678837 H -5.325184 -1.538336 -2.132345 C -5.822883 0.420195 -1.602166 H -5.130026 1.210981 -1.332598 H -6.252234 0.625777 -2.559320 H -6.625131 0.189974 -0.926008 NMA-30water-NPT-pos-1_06922 FINAL SINGLE POINT ENERGY -248.228781689637 Magnitude (Debye) : 4.14527 C -3.019956 -2.121379 -1.228585 H -2.427620 -1.927434 -2.121687 H -3.496619 -3.060699 -1.342587 H -2.266237 -2.203270 -0.441658 C -3.824025 -0.811949 -1.000416 O -3.531046 0.016413 -0.134233 N -4.966732 -0.727828 -1.669129 H -5.311861 -1.528385 -2.134135 C -5.824974 0.419521 -1.599378 H -5.142717 1.206036 -1.325551 H -6.258608 0.611605 -2.563065 H -6.643802 0.185950 -0.949559 NMA-30water-NPT-pos-1_06923 FINAL SINGLE POINT ENERGY -248.230579309597 Magnitude (Debye) : 4.14644 C -3.009283 -2.119037 -1.234293 H -2.420683 -1.928435 -2.137877 H -3.536735 -3.050380 -1.354039 H -2.268885 -2.215015 -0.440334 C -3.833305 -0.805859 -0.995999 O -3.528569 0.016557 -0.137754 N -4.970401 -0.723579 -1.659690 H -5.301520 -1.525831 -2.142266 C -5.826802 0.418671 -1.596733 H -5.160071 1.207336 -1.313641 H -6.265430 0.598458 -2.570690 H -6.664611 0.184655 -0.965284 NMA-30water-NPT-pos-1_06924 FINAL SINGLE POINT ENERGY -248.231634981389 Magnitude (Debye) : 4.14838 C -2.998216 -2.115329 -1.240086 H -2.414929 -1.930497 -2.154673 H -3.581444 -3.039056 -1.364464 H -2.273249 -2.226953 -0.437261 C -3.842637 -0.801324 -0.991138 O -3.525626 0.016977 -0.141274 N -4.973787 -0.719881 -1.650705 H -5.293721 -1.528619 -2.155652 C -5.828825 0.417605 -1.594458 H -5.180943 1.216188 -1.296886 H -6.270896 0.586526 -2.579873 H -6.686364 0.186066 -0.973326 NMA-30water-NPT-pos-1_06925 FINAL SINGLE POINT ENERGY -248.231493709821 Magnitude (Debye) : 4.15068 C -2.987389 -2.110622 -1.246155 H -2.411246 -1.933892 -2.169910 H -3.625418 -3.021777 -1.373156 H -2.278955 -2.239178 -0.432714 C -3.851538 -0.798543 -0.985932 O -3.522226 0.017820 -0.144641 N -4.977161 -0.717119 -1.642457 H -5.287027 -1.532099 -2.171443 C -5.831498 0.416359 -1.592657 H -5.204936 1.232232 -1.275975 H -6.273364 0.575985 -2.587942 H -6.706635 0.190246 -0.975112 NMA-30water-NPT-pos-1_06926 FINAL SINGLE POINT ENERGY -248.230859880247 Magnitude (Debye) : 4.15421 C -2.977398 -2.105204 -1.252590 H -2.409982 -1.938645 -2.182071 H -3.663824 -2.995337 -1.379620 H -2.285743 -2.251682 -0.427243 C -3.859539 -0.797628 -0.980460 O -3.518385 0.019194 -0.147732 N -4.980770 -0.715628 -1.635214 H -5.280067 -1.531606 -2.186502 C -5.835141 0.415077 -1.591288 H -5.232425 1.253305 -1.252331 H -6.271779 0.567107 -2.592815 H -6.722731 0.197100 -0.972595 NMA-30water-NPT-pos-1_06927 FINAL SINGLE POINT ENERGY -248.230685867927 Magnitude (Debye) : 4.16054 C -2.968730 -2.099226 -1.259341 H -2.410827 -1.944469 -2.190580 H -3.693255 -2.958976 -1.383719 H -2.293513 -2.264294 -0.421699 C -3.866224 -0.798593 -0.974790 O -3.514129 0.021163 -0.150451 N -4.984757 -0.715573 -1.629130 H -5.272182 -1.524318 -2.198649 C -5.839892 0.413976 -1.590178 H -5.264032 1.276048 -1.227900 H -6.265894 0.560287 -2.593572 H -6.732623 0.206184 -0.967609 NMA-30water-NPT-pos-1_06928 FINAL SINGLE POINT ENERGY -248.230983730584 Magnitude (Debye) : 4.17005 C -2.961724 -2.092709 -1.266223 H -2.412854 -1.950782 -2.195878 H -3.712262 -2.914401 -1.385725 H -2.302271 -2.276682 -0.417140 C -3.871254 -0.801350 -0.968988 O -3.509501 0.023742 -0.152740 N -4.989142 -0.716907 -1.624195 H -5.263615 -1.510019 -2.207326 C -5.845713 0.413288 -1.589069 H -5.299945 1.296914 -1.204767 H -6.256302 0.556014 -2.590688 H -6.735549 0.216658 -0.961471 NMA-30water-NPT-pos-1_06929 FINAL SINGLE POINT ENERGY -248.230896433187 Magnitude (Debye) : 4.18111 C -2.956549 -2.085550 -1.272948 H -2.414717 -1.956796 -2.199233 H -3.721672 -2.865596 -1.386324 H -2.311997 -2.288391 -0.414617 C -3.874401 -0.805708 -0.963124 O -3.504569 0.026898 -0.154576 N -4.993834 -0.719383 -1.620225 H -5.255427 -1.491090 -2.213800 C -5.852441 0.413190 -1.587675 H -5.339475 1.313100 -1.184736 H -6.244323 0.554804 -2.585919 H -6.732276 0.227324 -0.954801 NMA-30water-NPT-pos-1_06930 FINAL SINGLE POINT ENERGY -248.229649277394 Magnitude (Debye) : 4.19102 C -2.953188 -2.077547 -1.279202 H -2.414991 -1.961650 -2.202268 H -3.724637 -2.818423 -1.386569 H -2.322483 -2.298931 -0.414912 C -3.875553 -0.811370 -0.957270 O -3.499436 0.030550 -0.155979 N -4.998661 -0.722610 -1.616895 H -5.249208 -1.471833 -2.220890 C -5.859847 0.413756 -1.585749 H -5.380935 1.323151 -1.169012 H -6.231708 0.557095 -2.581780 H -6.725030 0.236733 -0.947525 NMA-30water-NPT-pos-1_06931 FINAL SINGLE POINT ENERGY -248.227679483413 Magnitude (Debye) : 4.19720 C -2.951451 -2.068445 -1.284725 H -2.412604 -1.964556 -2.206288 H -3.726007 -2.779649 -1.387732 H -2.333233 -2.307875 -0.418317 C -3.874712 -0.817951 -0.951497 O -3.494223 0.034575 -0.157015 N -5.003425 -0.726168 -1.613822 H -5.246486 -1.456842 -2.231862 C -5.867686 0.414944 -1.583158 H -5.421779 1.327218 -1.157998 H -6.220208 0.563094 -2.580598 H -6.717066 0.243334 -0.939070 NMA-30water-NPT-pos-1_06932 FINAL SINGLE POINT ENERGY -248.226437033979 Magnitude (Debye) : 4.19700 C -2.951087 -2.058072 -1.289397 H -2.407227 -1.964922 -2.211680 H -3.730438 -2.755039 -1.391026 H -2.343451 -2.314943 -0.424540 C -3.871975 -0.824996 -0.945873 O -3.489058 0.038815 -0.157779 N -5.007962 -0.729772 -1.610717 H -5.247944 -1.448640 -2.248498 C -5.875768 0.416593 -1.579937 H -5.458917 1.326989 -1.151235 H -6.211133 0.572616 -2.583419 H -6.711833 0.245701 -0.928811 NMA-30water-NPT-pos-1_06933 FINAL SINGLE POINT ENERGY -248.226447688382 Magnitude (Debye) : 4.18760 C -2.951971 -2.046496 -1.293269 H -2.399414 -1.962390 -2.217712 H -3.739702 -2.747023 -1.397234 H -2.352161 -2.320064 -0.432775 C -3.867523 -0.832024 -0.940467 O -3.484058 0.043092 -0.158388 N -5.012182 -0.733378 -1.607497 H -5.252947 -1.446208 -2.269580 C -5.884009 0.418446 -1.576270 H -5.489196 1.325228 -1.147535 H -6.205135 0.585001 -2.589393 H -6.711898 0.242801 -0.916699 NMA-30water-NPT-pos-1_06934 FINAL SINGLE POINT ENERGY -248.226899420437 Magnitude (Debye) : 4.16717 C -2.954196 -2.034109 -1.296534 H -2.390430 -1.956791 -2.222857 H -3.751403 -2.753705 -1.406496 H -2.358412 -2.323335 -0.441958 C -3.861614 -0.838565 -0.935353 O -3.479311 0.047228 -0.158958 N -5.016054 -0.737119 -1.604261 H -5.259855 -1.445898 -2.291326 C -5.892438 0.420204 -1.572393 H -5.510020 1.324842 -1.145364 H -6.202298 0.599170 -2.596075 H -6.718072 0.234262 -0.903741 NMA-30water-NPT-pos-1_06935 FINAL SINGLE POINT ENERGY -248.227181909185 Magnitude (Debye) : 4.13708 C -2.957964 -2.021524 -1.299437 H -2.381826 -1.948048 -2.225415 H -3.760506 -2.770159 -1.418406 H -2.361526 -2.324901 -0.451131 C -3.854580 -0.844191 -0.930618 O -3.474876 0.051062 -0.159586 N -5.019563 -0.741143 -1.601165 H -5.266796 -1.443744 -2.309342 C -5.901137 0.421608 -1.568470 H -5.519955 1.327632 -1.143416 H -6.202395 0.613831 -2.600445 H -6.729261 0.220507 -0.891964 NMA-30water-NPT-pos-1_06936 FINAL SINGLE POINT ENERGY -248.227562165836 Magnitude (Debye) : 4.10178 C -2.963386 -2.009421 -1.302175 H -2.374995 -1.936077 -2.224129 H -3.761997 -2.790646 -1.432274 H -2.361296 -2.324785 -0.459775 C -3.846813 -0.848536 -0.926360 O -3.470779 0.054466 -0.160335 N -5.022665 -0.745491 -1.598292 H -5.272304 -1.437251 -2.320412 C -5.910141 0.422514 -1.564515 H -5.519099 1.333342 -1.141098 H -6.205130 0.627727 -2.600011 H -6.743100 0.202676 -0.883804 NMA-30water-NPT-pos-1_06937 FINAL SINGLE POINT ENERGY -248.228380076541 Magnitude (Debye) : 4.06701 C -2.970379 -1.998424 -1.304844 H -2.370836 -1.920747 -2.218583 H -3.752621 -2.810218 -1.447361 H -2.358049 -2.322788 -0.467928 C -3.838761 -0.851305 -0.922692 O -3.467019 0.057359 -0.161230 N -5.025284 -0.750058 -1.595601 H -5.275621 -1.426131 -2.323441 C -5.919369 0.422900 -1.560395 H -5.509011 1.339677 -1.138587 H -6.210270 0.639847 -2.593559 H -6.756938 0.182376 -0.881307 NMA-30water-NPT-pos-1_06938 FINAL SINGLE POINT ENERGY -248.229525436761 Magnitude (Debye) : 4.03801 C -2.978658 -1.989051 -1.307427 H -2.369588 -1.901872 -2.209341 H -3.731438 -2.825480 -1.463045 H -2.352547 -2.318511 -0.476058 C -3.830906 -0.852284 -0.919731 O -3.463581 0.059711 -0.162261 N -5.027318 -0.754594 -1.592908 H -5.276788 -1.412338 -2.319730 C -5.928611 0.422818 -1.555892 H -5.492253 1.343280 -1.136475 H -6.217708 0.649556 -2.581471 H -6.768704 0.161338 -0.885505 NMA-30water-NPT-pos-1_06939 FINAL SINGLE POINT ENERGY -248.230566325199 Magnitude (Debye) : 4.01854 C -2.987793 -1.981661 -1.309827 H -2.370837 -1.879227 -2.197839 H -3.699772 -2.834931 -1.478923 H -2.345755 -2.311496 -0.484740 C -3.823745 -0.851348 -0.917595 O -3.460439 0.061537 -0.163388 N -5.028662 -0.758742 -1.589916 H -5.276567 -1.399583 -2.312667 C -5.937557 0.422315 -1.550788 H -5.471783 1.341007 -1.135282 H -6.227458 0.656634 -2.565620 H -6.777449 0.141095 -0.896114 NMA-30water-NPT-pos-1_06940 FINAL SINGLE POINT ENERGY -248.231169423246 Magnitude (Debye) : 4.01055 C -2.997247 -1.976414 -1.311907 H -2.373695 -1.852589 -2.186020 H -3.660938 -2.839173 -1.494920 H -2.338571 -2.301389 -0.494339 C -3.817756 -0.848464 -0.916389 O -3.457568 0.062897 -0.164555 N -5.029239 -0.762125 -1.586305 H -5.276065 -1.392151 -2.306536 C -5.945836 0.421386 -1.544928 H -5.450408 1.330858 -1.135117 H -6.239570 0.661206 -2.548882 H -6.783537 0.122725 -0.911529 NMA-30water-NPT-pos-1_06941 FINAL SINGLE POINT ENERGY -248.231482630229 Magnitude (Debye) : 4.01353 C -3.006422 -1.973219 -1.313541 H -2.377162 -1.821809 -2.175783 H -3.619760 -2.840936 -1.511366 H -2.331613 -2.288091 -0.504794 C -3.813361 -0.843708 -0.916207 O -3.454933 0.063880 -0.165692 N -5.029050 -0.764481 -1.581878 H -5.276027 -1.392969 -2.304349 C -5.953075 0.419963 -1.538291 H -5.430375 1.312448 -1.135543 H -6.253944 0.663570 -2.534241 H -6.788519 0.106719 -0.929072 NMA-30water-NPT-pos-1_06942 FINAL SINGLE POINT ENERGY -248.231535636920 Magnitude (Debye) : 4.02469 C -3.014711 -1.971745 -1.314656 H -2.380589 -1.786965 -2.168362 H -3.581644 -2.844496 -1.528962 H -2.325114 -2.271818 -0.515579 C -3.810893 -0.837263 -0.917127 O -3.452492 0.064602 -0.166726 N -5.028201 -0.765777 -1.576693 H -5.276190 -1.401973 -2.305898 C -5.958960 0.417915 -1.531023 H -5.413092 1.287117 -1.135578 H -6.270095 0.663952 -2.523734 H -6.794611 0.093025 -0.945557 NMA-30water-NPT-pos-1_06943 FINAL SINGLE POINT ENERGY -248.231497621016 Magnitude (Debye) : 4.04097 C -3.021592 -1.971533 -1.315275 H -2.384032 -1.748556 -2.163938 H -3.551052 -2.853960 -1.548465 H -2.318939 -2.253112 -0.525799 C -3.810569 -0.829421 -0.919211 O -3.450189 0.065194 -0.167579 N -5.026899 -0.766193 -1.571053 H -5.275350 -1.416268 -2.307870 C -5.963329 0.415049 -1.523427 H -5.398993 1.257760 -1.133796 H -6.286987 0.662320 -2.517707 H -6.803779 0.081327 -0.958090 NMA-30water-NPT-pos-1_06944 FINAL SINGLE POINT ENERGY -248.231606683235 Magnitude (Debye) : 4.06152 C -3.026755 -1.972188 -1.315546 H -2.388282 -1.707661 -2.161673 H -3.529965 -2.870802 -1.570048 H -2.312731 -2.232783 -0.534418 C -3.812477 -0.820562 -0.922490 O -3.447970 0.065794 -0.168176 N -5.025390 -0.766001 -1.565350 H -5.272097 -1.431882 -2.305917 C -5.966242 0.411117 -1.515884 H -5.387628 1.228325 -1.128547 H -6.303086 0.658386 -2.514818 H -6.816707 0.071455 -0.964873 NMA-30water-NPT-pos-1_06945 FINAL SINGLE POINT ENERGY -248.231859822772 Magnitude (Debye) : 4.08786 C -3.030139 -1.973516 -1.315726 H -2.394541 -1.665927 -2.160145 H -3.517483 -2.892562 -1.592799 H -2.306136 -2.211799 -0.540546 C -3.816573 -0.811122 -0.926956 O -3.445787 0.066530 -0.168449 N -5.023908 -0.765433 -1.559919 H -5.265526 -1.445564 -2.296737 C -5.967966 0.405847 -1.508727 H -5.378126 1.202862 -1.118349 H -6.316647 0.651795 -2.512783 H -6.832244 0.063653 -0.965555 NMA-30water-NPT-pos-1_06946 FINAL SINGLE POINT ENERGY -248.232170409368 Magnitude (Debye) : 4.12258 C -3.031868 -1.975463 -1.316106 H -2.403922 -1.625358 -2.157941 H -3.510920 -2.914068 -1.614885 H -2.299038 -2.191143 -0.543704 C -3.822682 -0.801553 -0.932539 O -3.443613 0.067507 -0.168352 N -5.022645 -0.764614 -1.554953 H -5.255595 -1.455784 -2.279154 C -5.968855 0.399037 -1.502145 H -5.370009 1.184271 -1.102427 H -6.326095 0.642369 -2.509354 H -6.847764 0.058485 -0.960950 NMA-30water-NPT-pos-1_06947 FINAL SINGLE POINT ENERGY -248.232341727237 Magnitude (Debye) : 4.16839 C -3.032151 -1.977978 -1.316907 H -2.417007 -1.587988 -2.154147 H -3.507305 -2.929903 -1.634210 H -2.291712 -2.171690 -0.543996 C -3.830495 -0.792278 -0.939090 O -3.441448 0.068796 -0.167872 N -5.021748 -0.763537 -1.550492 H -5.243188 -1.463085 -2.254373 C -5.969197 0.390652 -1.496132 H -5.363914 1.173321 -1.081171 H -6.330352 0.630282 -2.503112 H -6.860170 0.056474 -0.952410 NMA-30water-NPT-pos-1_06948 FINAL SINGLE POINT ENERGY -248.232161329401 Magnitude (Debye) : 4.22762 C -3.031211 -1.980906 -1.318221 H -2.433598 -1.555569 -2.148634 H -3.504356 -2.936253 -1.649064 H -2.284840 -2.154143 -0.542082 C -3.839582 -0.783653 -0.946359 O -3.439334 0.070417 -0.167038 N -5.021332 -0.762078 -1.546448 H -5.229989 -1.469954 -2.225655 C -5.969126 0.380849 -1.490505 H -5.361625 1.168630 -1.056180 H -6.329048 0.616115 -2.493892 H -6.866925 0.057754 -0.941236 NMA-30water-NPT-pos-1_06949 FINAL SINGLE POINT ENERGY -248.231397837176 Magnitude (Debye) : 4.30115 C -3.029268 -1.983970 -1.319994 H -2.452674 -1.529317 -2.142137 H -3.500871 -2.931717 -1.658497 H -2.279336 -2.139034 -0.538988 C -3.849404 -0.775942 -0.953993 O -3.437346 0.072338 -0.165930 N -5.021506 -0.760058 -1.542673 H -5.218112 -1.480009 -2.197291 C -5.968636 0.369933 -1.484957 H -5.365335 1.167557 -1.029821 H -6.322567 0.600819 -2.482830 H -6.866726 0.061892 -0.928340 NMA-30water-NPT-pos-1_06950 FINAL SINGLE POINT ENERGY -248.230087579932 Magnitude (Debye) : 4.38537 C -3.026523 -1.986777 -1.322043 H -2.472517 -1.509783 -2.136145 H -3.496841 -2.917493 -1.662484 H -2.276074 -2.126752 -0.535799 C -3.859340 -0.769306 -0.961553 O -3.435590 0.074484 -0.164669 N -5.022395 -0.757376 -1.539088 H -5.209489 -1.496230 -2.172768 C -5.967651 0.358272 -1.479151 H -5.376696 1.167338 -1.004590 H -6.311951 0.585572 -2.472037 H -6.859780 0.067876 -0.914104 NMA-30water-NPT-pos-1_06951 FINAL SINGLE POINT ENERGY -248.228057698816 Magnitude (Debye) : 4.47074 C -3.023143 -1.988827 -1.324100 H -2.490989 -1.496873 -2.132604 H -3.493445 -2.897247 -1.661951 H -2.275590 -2.117571 -0.533361 C -3.868719 -0.763816 -0.968554 O -3.434185 0.076749 -0.163405 N -5.024152 -0.754156 -1.535788 H -5.205278 -1.518879 -2.153010 C -5.966096 0.346244 -1.472813 H -5.396173 1.165919 -0.982558 H -6.298621 0.571566 -2.463859 H -6.847739 0.074231 -0.898409 NMA-30water-NPT-pos-1_06952 FINAL SINGLE POINT ENERGY -248.225301712906 Magnitude (Debye) : 4.54237 C -3.019259 -1.989559 -1.325874 H -2.505942 -1.490059 -2.133434 H -3.492826 -2.876473 -1.658583 H -2.277878 -2.111657 -0.532066 C -3.876882 -0.759474 -0.974519 O -3.433251 0.079017 -0.162295 N -5.026923 -0.750791 -1.533040 H -5.205757 -1.544913 -2.136215 C -5.963967 0.334202 -1.465821 H -5.422826 1.162410 -0.965030 H -6.284021 0.559731 -2.459896 H -6.833326 0.079223 -0.880825 NMA-30water-NPT-pos-1_06953 FINAL SINGLE POINT ENERGY -248.222643217023 Magnitude (Debye) : 4.58559 C -3.014981 -1.988449 -1.327150 H -2.515689 -1.488751 -2.139950 H -3.497389 -2.860900 -1.654253 H -2.282327 -2.109075 -0.531755 C -3.883254 -0.756250 -0.979053 O -3.432892 0.081187 -0.161477 N -5.030776 -0.747825 -1.531143 H -5.210689 -1.569537 -2.119436 C -5.961405 0.322455 -1.458254 H -5.454419 1.157230 -0.952382 H -6.269333 0.550513 -2.460165 H -6.819620 0.081134 -0.860983 NMA-30water-NPT-pos-1_06954 FINAL SINGLE POINT ENERGY -248.221225347110 Magnitude (Debye) : 4.59061 C -3.010476 -1.985187 -1.327891 H -2.519379 -1.492679 -2.152364 H -3.508514 -2.854024 -1.650098 H -2.287810 -2.109799 -0.531794 C -3.887420 -0.754107 -0.981896 O -3.433200 0.083185 -0.161053 N -5.035639 -0.745789 -1.530293 H -5.219744 -1.588423 -2.100338 C -5.958729 0.311249 -1.450352 H -5.487792 1.151977 -0.944071 H -6.255421 0.543816 -2.462977 H -6.809149 0.078557 -0.839061 NMA-30water-NPT-pos-1_06955 FINAL SINGLE POINT ENERGY -248.221336687028 Magnitude (Debye) : 4.55628 C -3.006015 -1.979805 -1.328286 H -2.517130 -1.502049 -2.169603 H -3.525439 -2.855283 -1.645844 H -2.292962 -2.113708 -0.531319 C -3.889173 -0.753019 -0.982966 O -3.434239 0.084975 -0.161073 N -5.041258 -0.745072 -1.530503 H -5.232710 -1.599191 -2.078104 C -5.956422 0.300765 -1.442409 H -5.519461 1.148935 -0.938885 H -6.242986 0.539139 -2.465610 H -6.803131 0.070629 -0.816149 NMA-30water-NPT-pos-1_06956 FINAL SINGLE POINT ENERGY -248.222383097829 Magnitude (Debye) : 4.49002 C -3.001943 -1.972654 -1.328676 H -2.509873 -1.517378 -2.189544 H -3.545386 -2.860621 -1.640077 H -2.296598 -2.120563 -0.529646 C -3.888530 -0.752981 -0.982353 O -3.436048 0.086560 -0.161537 N -5.047216 -0.745871 -1.531602 H -5.249581 -1.602019 -2.053580 C -5.955039 0.291149 -1.434641 H -5.546377 1.150156 -0.935456 H -6.232759 0.535813 -2.465346 H -6.801299 0.057139 -0.794202 NMA-30water-NPT-pos-1_06957 FINAL SINGLE POINT ENERGY -248.223778132231 Magnitude (Debye) : 4.40650 C -2.998560 -1.964243 -1.329400 H -2.499012 -1.539111 -2.209575 H -3.564827 -2.864811 -1.631158 H -2.298124 -2.129934 -0.526693 C -3.885702 -0.753995 -0.980294 O -3.438638 0.087973 -0.162401 N -5.052983 -0.748160 -1.533266 H -5.270576 -1.599626 -2.028998 C -5.955088 0.282563 -1.427105 H -5.566589 1.156397 -0.932862 H -6.225605 0.533233 -2.460348 H -6.802339 0.038497 -0.775559 NMA-30water-NPT-pos-1_06958 FINAL SINGLE POINT ENERGY -248.225456738766 Magnitude (Debye) : 4.32428 C -2.996025 -1.955103 -1.330667 H -2.486053 -1.567259 -2.227224 H -3.580780 -2.863556 -1.617983 H -2.297744 -2.141133 -0.523182 C -3.881047 -0.756058 -0.977124 O -3.441994 0.089274 -0.163595 N -5.057998 -0.751732 -1.535098 H -5.296076 -1.596553 -2.007317 C -5.956920 0.275216 -1.419688 H -5.579500 1.166519 -0.930949 H -6.222497 0.531004 -2.450115 H -6.804607 0.015617 -0.762292 NMA-30water-NPT-pos-1_06959 FINAL SINGLE POINT ENERGY -248.227585222219 Magnitude (Debye) : 4.25944 C -2.994318 -1.945716 -1.332507 H -2.472307 -1.601207 -2.240675 H -3.591535 -2.854521 -1.600289 H -2.296303 -2.153209 -0.520448 C -3.875004 -0.759141 -0.973221 O -3.446076 0.090532 -0.165031 N -5.061755 -0.756307 -1.536725 H -5.326308 -1.597366 -1.991066 C -5.960676 0.269322 -1.412158 H -5.585662 1.177807 -0.930157 H -6.224418 0.528989 -2.435530 H -6.806765 -0.010265 -0.755677 NMA-30water-NPT-pos-1_06960 FINAL SINGLE POINT ENERGY -248.230064738583 Magnitude (Debye) : 4.21988 C -2.993267 -1.936487 -1.334796 H -2.458697 -1.639701 -2.249074 H -3.596910 -2.837619 -1.578632 H -2.294881 -2.165034 -0.519953 C -3.868042 -0.763172 -0.968967 O -3.450818 0.091819 -0.166614 N -5.063904 -0.761699 -1.537919 H -5.360670 -1.604161 -1.981065 C -5.966279 0.265028 -1.404257 H -5.586307 1.186979 -0.931028 H -6.232210 0.527257 -2.418551 H -6.808171 -0.037794 -0.755915 NMA-30water-NPT-pos-1_06961 FINAL SINGLE POINT ENERGY -248.232013989071 Magnitude (Debye) : 4.20255 C -2.992589 -1.927710 -1.337302 H -2.445688 -1.680978 -2.252620 H -3.598275 -2.814975 -1.554248 H -2.294339 -2.175452 -0.522748 C -3.860621 -0.768027 -0.964710 O -3.456130 0.093201 -0.168250 N -5.064322 -0.767907 -1.538636 H -5.397185 -1.615280 -1.975948 C -5.973463 0.262345 -1.395787 H -5.582913 1.191237 -0.933754 H -6.246383 0.525930 -2.401596 H -6.809037 -0.065704 -0.762072 NMA-30water-NPT-pos-1_06962 FINAL SINGLE POINT ENERGY -248.232614285518 Magnitude (Debye) : 4.19739 C -2.991932 -1.919564 -1.339750 H -2.433334 -1.723007 -2.252447 H -3.598371 -2.790607 -1.528817 H -2.294986 -2.183456 -0.529085 C -3.853166 -0.773526 -0.960753 O -3.461913 0.094737 -0.169844 N -5.063116 -0.775037 -1.538967 H -5.432687 -1.626574 -1.973022 C -5.981836 0.261128 -1.386696 H -5.576897 1.188988 -0.937964 H -6.266908 0.524970 -2.386704 H -6.810349 -0.092985 -0.772249 NMA-30water-NPT-pos-1_06963 FINAL SINGLE POINT ENERGY -248.231864439895 Magnitude (Debye) : 4.19403 C -2.990945 -1.912138 -1.341897 H -2.421464 -1.763766 -2.250285 H -3.600696 -2.769525 -1.504099 H -2.296449 -2.188338 -0.538273 C -3.846060 -0.779442 -0.957342 O -3.468075 0.096471 -0.171311 N -5.060558 -0.783138 -1.539036 H -5.463697 -1.633880 -1.969647 C -5.990966 0.261082 -1.377117 H -5.569416 1.180160 -0.942698 H -6.293046 0.523995 -2.374788 H -6.813528 -0.118947 -0.783951 NMA-30water-NPT-pos-1_06964 FINAL SINGLE POINT ENERGY -248.230476522416 Magnitude (Debye) : 4.18670 C -2.989350 -1.905533 -1.343595 H -2.409976 -1.801493 -2.247957 H -3.608241 -2.756007 -1.481496 H -2.297722 -2.189786 -0.548767 C -3.839635 -0.785516 -0.954669 O -3.474532 0.098432 -0.172577 N -5.056997 -0.792105 -1.538929 H -5.487340 -1.634816 -1.964178 C -6.000466 0.261793 -1.367346 H -5.561236 1.166192 -0.946530 H -6.323319 0.522247 -2.365338 H -6.819862 -0.143122 -0.794622 NMA-30water-NPT-pos-1_06965 FINAL SINGLE POINT ENERGY -248.228885833382 Magnitude (Debye) : 4.17554 C -2.987036 -1.899992 -1.344833 H -2.399125 -1.834848 -2.246867 H -3.621970 -2.751654 -1.461726 H -2.297424 -2.187894 -0.558498 C -3.834165 -0.791471 -0.952871 O -3.481211 0.100631 -0.173583 N -5.052778 -0.801650 -1.538658 H -5.501976 -1.629483 -1.956321 C -6.010071 0.262745 -1.357756 H -5.552711 1.149680 -0.947796 H -6.355678 0.518761 -2.356779 H -6.829849 -0.165031 -0.802202 NMA-30water-NPT-pos-1_06966 FINAL SINGLE POINT ENERGY -248.226852084424 Magnitude (Debye) : 4.16538 C -2.984078 -1.895945 -1.345711 H -2.389646 -1.862928 -2.247692 H -3.640141 -2.754712 -1.444872 H -2.294209 -2.183051 -0.565412 C -3.829859 -0.797034 -0.952023 O -3.488053 0.103052 -0.174295 N -5.048189 -0.811324 -1.538155 H -5.507540 -1.620487 -1.947143 C -6.019650 0.263375 -1.348683 H -5.543942 1.133646 -0.944947 H -6.387858 0.512656 -2.347226 H -6.842824 -0.183976 -0.805449 NMA-30water-NPT-pos-1_06967 FINAL SINGLE POINT ENERGY -248.224352340362 Magnitude (Debye) : 4.16368 C -2.980650 -1.893909 -1.346357 H -2.382628 -1.885193 -2.250374 H -3.659091 -2.761317 -1.430678 H -2.287253 -2.175729 -0.568088 C -3.826850 -0.801943 -0.952140 O -3.494997 0.105654 -0.174706 N -5.043435 -0.820568 -1.537283 H -5.505529 -1.612439 -1.938828 C -6.029156 0.263152 -1.340335 H -5.535163 1.120513 -0.937000 H -6.417775 0.503402 -2.335270 H -6.857076 -0.199042 -0.803898 NMA-30water-NPT-pos-1_06968 FINAL SINGLE POINT ENERGY -248.222069374737 Magnitude (Debye) : 4.17791 C -2.976909 -1.894333 -1.346840 H -2.379189 -1.901375 -2.254396 H -3.674734 -2.767465 -1.418818 H -2.276615 -2.166275 -0.566219 C -3.825182 -0.805959 -0.953172 O -3.501985 0.108371 -0.174834 N -5.038656 -0.828806 -1.535879 H -5.498398 -1.610649 -1.934029 C -6.038533 0.261667 -1.332738 H -5.527174 1.111214 -0.923919 H -6.443872 0.490981 -2.320498 H -6.870402 -0.209337 -0.797566 NMA-30water-NPT-pos-1_06969 FINAL SINGLE POINT ENERGY -248.221020262966 Magnitude (Debye) : 4.21172 C -2.972932 -1.897479 -1.347121 H -2.380128 -1.911417 -2.259136 H -3.683746 -2.770383 -1.408992 H -2.263277 -2.154843 -0.560707 C -3.824797 -0.808881 -0.955011 O -3.508948 0.111114 -0.174724 N -5.034005 -0.835614 -1.533840 H -5.488199 -1.618851 -1.934712 C -6.047625 0.258686 -1.325739 H -5.521476 1.104982 -0.906709 H -6.465320 0.475903 -2.303697 H -6.880748 -0.214308 -0.786627 NMA-30water-NPT-pos-1_06970 FINAL SINGLE POINT ENERGY -248.221418583778 Magnitude (Debye) : 4.26142 C -2.968714 -1.903367 -1.347056 H -2.385692 -1.915446 -2.264168 H -3.684190 -2.769094 -1.400923 H -2.248824 -2.141490 -0.553322 C -3.825536 -0.810557 -0.957496 O -3.515809 0.113783 -0.174437 N -5.029739 -0.840873 -1.531200 H -5.475216 -1.637024 -1.941016 C -6.056163 0.254119 -1.319053 H -5.519943 1.099952 -0.887133 H -6.482070 0.459082 -2.286709 H -6.886703 -0.213974 -0.771201 NMA-30water-NPT-pos-1_06971 FINAL SINGLE POINT ENERGY -248.222721646680 Magnitude (Debye) : 4.31628 C -2.964203 -1.911753 -1.346433 H -2.395518 -1.913756 -2.269424 H -3.675792 -2.764541 -1.394341 H -2.234928 -2.126354 -0.546131 C -3.827157 -0.810907 -0.960441 O -3.522488 0.116279 -0.174043 N -5.026218 -0.844776 -1.528138 H -5.457962 -1.661292 -1.951154 C -6.063818 0.247965 -1.312350 H -5.524216 1.094122 -0.867230 H -6.494711 0.441608 -2.271921 H -6.887742 -0.209003 -0.751295 NMA-30water-NPT-pos-1_06972 FINAL SINGLE POINT ENERGY -248.224362151537 Magnitude (Debye) : 4.36284 C -2.959323 -1.922145 -1.345037 H -2.408749 -1.906773 -2.275160 H -3.660027 -2.759492 -1.388979 H -2.222871 -2.109783 -0.540937 C -3.829376 -0.809932 -0.963655 O -3.528916 0.118518 -0.173607 N -5.023812 -0.847684 -1.524904 H -5.434546 -1.686021 -1.962461 C -6.070287 0.240264 -1.305362 H -5.535169 1.086164 -0.848850 H -6.504150 0.424464 -2.261424 H -6.884239 -0.200638 -0.726845 NMA-30water-NPT-pos-1_06973 FINAL SINGLE POINT ENERGY -248.226217144161 Magnitude (Debye) : 4.38956 C -2.953993 -1.933844 -1.342706 H -2.424286 -1.895045 -2.281733 H -3.639911 -2.758172 -1.384574 H -2.213203 -2.092368 -0.538880 C -3.831901 -0.807723 -0.966961 O -3.535036 0.120435 -0.173178 N -5.022799 -0.849952 -1.521731 H -5.404013 -1.706173 -1.972597 C -6.075382 0.231061 -1.297975 H -5.552614 1.075858 -0.833340 H -6.511190 0.408268 -2.256104 H -6.877247 -0.190502 -0.697869 NMA-30water-NPT-pos-1_06974 FINAL SINGLE POINT ENERGY -248.228315606368 Magnitude (Debye) : 4.38956 C -2.948164 -1.946050 -1.339385 H -2.441095 -1.879249 -2.289265 H -3.619191 -2.765257 -1.380863 H -2.205592 -2.074884 -0.540232 C -3.834469 -0.804456 -0.970211 O -3.540808 0.121996 -0.172783 N -5.023310 -0.851835 -1.518771 H -5.366909 -1.718615 -1.980251 C -6.079085 0.220380 -1.290262 H -5.575243 1.064201 -0.821376 H -6.516273 0.393162 -2.255138 H -6.868106 -0.180332 -0.664686 NMA-30water-NPT-pos-1_06975 FINAL SINGLE POINT ENERGY -248.230499860416 Magnitude (Debye) : 4.36161 C -2.941906 -1.958027 -1.335163 H -2.458435 -1.860255 -2.297342 H -3.600795 -2.784055 -1.377543 H -2.198861 -2.058186 -0.544369 C -3.836872 -0.800375 -0.973282 O -3.546197 0.123190 -0.172429 N -5.025319 -0.853447 -1.516078 H -5.325200 -1.722568 -1.985385 C -6.081560 0.208216 -1.282437 H -5.600835 1.053205 -0.812974 H -6.519539 0.378887 -2.256261 H -6.857972 -0.171715 -0.628159 NMA-30water-NPT-pos-1_06976 FINAL SINGLE POINT ENERGY -248.232061703631 Magnitude (Debye) : 4.31044 C -2.935496 -1.969286 -1.330263 H -2.475927 -1.839189 -2.304941 H -3.585274 -2.814620 -1.374222 H -2.191236 -2.043084 -0.549981 C -3.838959 -0.795766 -0.976066 O -3.551173 0.124025 -0.172109 N -5.028655 -0.854760 -1.513598 H -5.281859 -1.719588 -1.989245 C -6.083100 0.194548 -1.274746 H -5.626717 1.045318 -0.807727 H -6.521122 0.364975 -2.256630 H -6.847477 -0.165898 -0.589825 NMA-30water-NPT-pos-1_06977 FINAL SINGLE POINT ENERGY -248.232242772866 Magnitude (Debye) : 4.24604 C -2.929391 -1.979637 -1.324986 H -2.493421 -1.817428 -2.310654 H -3.570617 -2.853373 -1.370402 H -2.180841 -2.030211 -0.555538 C -3.840645 -0.790926 -0.978460 O -3.555703 0.124527 -0.171813 N -5.033029 -0.855637 -1.511191 H -5.240304 -1.713086 -1.994099 C -6.084045 0.179398 -1.267350 H -5.650412 1.042500 -0.805253 H -6.521472 0.350948 -2.253784 H -6.836659 -0.163748 -0.551790 NMA-30water-NPT-pos-1_06978 FINAL SINGLE POINT ENERGY -248.231105054266 Magnitude (Debye) : 4.18119 C -2.924069 -1.989088 -1.319609 H -2.510773 -1.796487 -2.313121 H -3.553616 -2.894626 -1.365553 H -2.166366 -2.019943 -0.559948 C -3.841892 -0.786143 -0.980354 O -3.559745 0.124731 -0.171532 N -5.038082 -0.855926 -1.508683 H -5.203690 -1.707028 -2.002516 C -6.084675 0.162912 -1.260249 H -5.670246 1.045249 -0.805661 H -6.521515 0.336446 -2.246307 H -6.825160 -0.165799 -0.516388 NMA-30water-NPT-pos-1_06979 FINAL SINGLE POINT ENERGY -248.229380182124 Magnitude (Debye) : 4.12737 C -2.919859 -1.997700 -1.314287 H -2.527656 -1.777836 -2.311487 H -3.531504 -2.932673 -1.359220 H -2.147651 -2.012379 -0.563108 C -3.842702 -0.781677 -0.981639 O -3.563245 0.124680 -0.171259 N -5.043427 -0.855602 -1.505953 H -5.174286 -1.703922 -2.016197 C -6.085164 0.145396 -1.253276 H -5.685559 1.052168 -0.809680 H -6.522656 0.321277 -2.234101 H -6.812562 -0.172343 -0.485699 NMA-30water-NPT-pos-1_06980 FINAL SINGLE POINT ENERGY -248.227650367691 Magnitude (Debye) : 4.09119 C -2.916862 -2.005482 -1.309015 H -2.543486 -1.762696 -2.305727 H -3.502896 -2.963222 -1.351098 H -2.125847 -2.007392 -0.565993 C -3.843113 -0.777773 -0.982214 O -3.566140 0.124428 -0.170980 N -5.048678 -0.854873 -1.503012 H -5.153288 -1.703308 -2.034984 C -6.085585 0.127297 -1.246169 H -5.696501 1.060416 -0.818322 H -6.526645 0.305397 -2.218269 H -6.798692 -0.183497 -0.461120 NMA-30water-NPT-pos-1_06981 FINAL SINGLE POINT ENERGY -248.226226341274 Magnitude (Debye) : 4.07349 C -2.914974 -2.012355 -1.303652 H -2.557459 -1.751898 -2.296763 H -3.468051 -2.984059 -1.341073 H -2.103023 -2.004692 -0.570195 C -3.843199 -0.774660 -0.982010 O -3.568372 0.124035 -0.170674 N -5.053462 -0.854147 -1.500008 H -5.141086 -1.702174 -2.056928 C -6.085961 0.109118 -1.238673 H -5.703632 1.066711 -0.832331 H -6.535315 0.288827 -2.200660 H -6.783815 -0.199249 -0.443084 NMA-30water-NPT-pos-1_06982 FINAL SINGLE POINT ENERGY -248.225333328836 Magnitude (Debye) : 4.07115 C -2.913948 -2.018139 -1.297991 H -2.568688 -1.745820 -2.286311 H -3.428776 -2.995296 -1.329206 H -2.081450 -2.003854 -0.577220 C -3.843067 -0.772563 -0.980995 O -3.569898 0.123566 -0.170308 N -5.057429 -0.853888 -1.497156 H -5.137577 -1.696852 -2.079326 C -6.086321 0.091348 -1.230649 H -5.707597 1.068307 -0.851776 H -6.550204 0.271502 -2.183139 H -6.768686 -0.219487 -0.430958 NMA-30water-NPT-pos-1_06983 FINAL SINGLE POINT ENERGY -248.225173526452 Magnitude (Debye) : 4.07968 C -2.913470 -2.022549 -1.291844 H -2.576399 -1.744454 -2.276479 H -3.388149 -2.999372 -1.315695 H -2.062929 -2.004311 -0.587917 C -3.842837 -0.771692 -0.979180 O -3.570696 0.123085 -0.169835 N -5.060279 -0.854477 -1.494660 H -5.142306 -1.684810 -2.099875 C -6.086740 0.074403 -1.222136 H -5.708957 1.063630 -0.875911 H -6.572133 0.253126 -2.166798 H -6.754441 -0.244003 -0.423164 NMA-30water-NPT-pos-1_06984 FINAL SINGLE POINT ENERGY -248.225632634169 Magnitude (Debye) : 4.09564 C -2.913219 -2.025219 -1.285113 H -2.580150 -1.747576 -2.269172 H -3.349989 -3.000606 -1.300813 H -2.048338 -2.005358 -0.602170 C -3.842625 -0.772227 -0.976604 O -3.570772 0.122641 -0.169212 N -5.061792 -0.856136 -1.492662 H -5.154499 -1.665553 -2.117402 C -6.087373 0.058588 -1.213361 H -5.708132 1.052559 -0.903251 H -6.600912 0.233098 -2.151515 H -6.742324 -0.272442 -0.417536 NMA-30water-NPT-pos-1_06985 FINAL SINGLE POINT ENERGY -248.226484142045 Magnitude (Debye) : 4.11799 C -2.912936 -2.025792 -1.277843 H -2.580030 -1.754960 -2.265508 H -3.317990 -3.003865 -1.284813 H -2.037447 -2.006181 -0.618871 C -3.842519 -0.774299 -0.973319 O -3.570155 0.122259 -0.168407 N -5.061851 -0.858909 -1.491214 H -5.173111 -1.640756 -2.132163 C -6.088457 0.044058 -1.204662 H -5.705395 1.036440 -0.931782 H -6.635323 0.210619 -2.136081 H -6.733257 -0.304188 -0.411903 NMA-30water-NPT-pos-1_06986 FINAL SINGLE POINT ENERGY -248.227411276683 Magnitude (Debye) : 4.14834 C -2.912490 -2.024079 -1.270230 H -2.576725 -1.766518 -2.265490 H -3.294663 -3.012352 -1.267868 H -2.029013 -2.005934 -0.636121 C -3.842562 -0.777967 -0.969367 O -3.568888 0.121934 -0.167411 N -5.060440 -0.862683 -1.490279 H -5.196904 -1.613804 -2.145719 C -6.090286 0.030800 -1.196375 H -5.700925 1.017826 -0.959252 H -6.673393 0.184913 -2.118801 H -6.727400 -0.338204 -0.404703 NMA-30water-NPT-pos-1_06987 FINAL SINGLE POINT ENERGY -248.227986875042 Magnitude (Debye) : 4.18959 C -2.911891 -2.020207 -1.262574 H -2.571429 -1.782272 -2.268089 H -3.280692 -3.025733 -1.250056 H -2.021188 -2.003846 -0.651644 C -3.842736 -0.783207 -0.964771 O -3.567022 0.121623 -0.166249 N -5.057635 -0.867260 -1.489771 H -5.224496 -1.588706 -2.160246 C -6.093162 0.018647 -1.188718 H -5.694935 0.999848 -0.983519 H -6.712810 0.155481 -2.098187 H -6.723937 -0.372952 -0.395329 NMA-30water-NPT-pos-1_06988 FINAL SINGLE POINT ENERGY -248.227936206863 Magnitude (Debye) : 4.24336 C -2.911226 -2.014611 -1.255195 H -2.565607 -1.802196 -2.271672 H -3.275156 -3.040259 -1.231404 H -2.012226 -1.999324 -0.663367 C -3.842967 -0.789906 -0.959526 O -3.564606 0.121250 -0.164970 N -5.053603 -0.872464 -1.489637 H -5.254235 -1.568519 -2.177237 C -6.097314 0.007348 -1.181748 H -5.687914 0.985258 -1.002887 H -6.751358 0.122276 -2.073468 H -6.721261 -0.406494 -0.384024 NMA-30water-NPT-pos-1_06989 FINAL SINGLE POINT ENERGY -248.227264721730 Magnitude (Debye) : 4.30735 C -2.910543 -2.007873 -1.248334 H -2.560707 -1.826025 -2.274551 H -3.276333 -3.050735 -1.211912 H -2.001284 -1.992010 -0.670004 C -3.843138 -0.797874 -0.953617 O -3.561686 0.120716 -0.163645 N -5.048599 -0.878226 -1.489937 H -5.283942 -1.554156 -2.196282 C -6.102817 -0.003335 -1.175367 H -5.680890 0.975439 -1.016339 H -6.787262 0.085747 -2.044826 H -6.717448 -0.436790 -0.371415 NMA-30water-NPT-pos-1_06990 FINAL SINGLE POINT ENERGY -248.226260588199 Magnitude (Debye) : 4.37474 C -2.909781 -2.000564 -1.242104 H -2.557911 -1.853143 -2.275456 H -3.282433 -3.052640 -1.191524 H -1.988904 -1.981782 -0.671351 C -3.843116 -0.806861 -0.947025 O -3.558309 0.119911 -0.162345 N -5.042971 -0.884571 -1.490846 H -5.310860 -1.544545 -2.215006 C -6.109552 -0.013561 -1.169374 H -5.675511 0.969969 -1.023565 H -6.819437 0.046784 -2.013409 H -6.710778 -0.462063 -0.357999 NMA-30water-NPT-pos-1_06991 FINAL SINGLE POINT ENERGY -248.225438846260 Magnitude (Debye) : 4.43590 C -2.908771 -1.993140 -1.236479 H -2.557969 -1.882584 -2.273831 H -3.292010 -3.043371 -1.170091 H -1.976845 -1.968736 -0.668174 C -3.842784 -0.816581 -0.939757 O -3.554530 0.118727 -0.161133 N -5.037111 -0.891533 -1.492563 H -5.332061 -1.537918 -2.230296 C -6.117222 -0.023400 -1.163530 H -5.673810 0.967006 -1.024848 H -6.847595 0.006563 -1.981146 H -6.700108 -0.481097 -0.343812 NMA-30water-NPT-pos-1_06992 FINAL SINGLE POINT ENERGY -248.225286046732 Magnitude (Debye) : 4.48115 C -2.907292 -1.985905 -1.231333 H -2.561146 -1.913132 -2.269918 H -3.304147 -3.022697 -1.147330 H -1.967379 -1.953156 -0.661775 C -3.842069 -0.826731 -0.931860 O -3.550420 0.117066 -0.160049 N -5.031396 -0.899066 -1.495203 H -5.345106 -1.533080 -2.239785 C -6.125414 -0.032877 -1.157617 H -5.677738 0.964211 -1.020892 H -6.872163 -0.033656 -1.950366 H -6.685028 -0.493399 -0.328314 NMA-30water-NPT-pos-1_06993 FINAL SINGLE POINT ENERGY -248.225980077727 Magnitude (Debye) : 4.50330 C -2.905138 -1.978993 -1.226492 H -2.567257 -1.943492 -2.264644 H -3.318537 -2.992779 -1.122793 H -1.962460 -1.935484 -0.653522 C -3.840961 -0.837000 -0.923435 O -3.546064 0.114846 -0.159106 N -5.026128 -0.907016 -1.498734 H -5.348599 -1.530056 -2.242771 C -6.133698 -0.042025 -1.151488 H -5.688698 0.959653 -1.012670 H -6.893964 -0.072718 -1.923249 H -6.665861 -0.499221 -0.310499 NMA-30water-NPT-pos-1_06994 FINAL SINGLE POINT ENERGY -248.227228286637 Magnitude (Debye) : 4.49948 C -2.902161 -1.972385 -1.221789 H -2.575798 -1.972471 -2.259321 H -3.335466 -2.957821 -1.095855 H -1.963100 -1.916277 -0.644489 C -3.839516 -0.847080 -0.914631 O -3.541557 0.112003 -0.158296 N -5.021493 -0.915113 -1.502951 H -5.342459 -1.530180 -2.240470 C -6.141703 -0.050922 -1.145096 H -5.707242 0.952418 -1.001322 H -6.913737 -0.109689 -1.901221 H -6.643485 -0.499428 -0.289181 NMA-30water-NPT-pos-1_06995 FINAL SINGLE POINT ENERGY -248.228581505010 Magnitude (Debye) : 4.47194 C -2.898295 -1.965965 -1.217111 H -2.586130 -1.999127 -2.255195 H -3.355572 -2.923130 -1.065770 H -1.969052 -1.896161 -0.635252 C -3.837845 -0.856658 -0.905636 O -3.536991 0.108493 -0.157593 N -5.017554 -0.923006 -1.507508 H -5.327852 -1.535789 -2.235682 C -6.149189 -0.059726 -1.138497 H -5.732941 0.942875 -0.988060 H -6.931710 -0.143881 -1.884541 H -6.619043 -0.495258 -0.263447 NMA-30water-NPT-pos-1_06996 FINAL SINGLE POINT ENERGY -248.229830704167 Magnitude (Debye) : 4.42696 C -2.893590 -1.959649 -1.212422 H -2.597672 -2.022856 -2.252982 H -3.379210 -2.893429 -1.031897 H -1.978786 -1.875764 -0.625810 C -3.836083 -0.865424 -0.896660 O -3.532442 0.104293 -0.156966 N -5.014274 -0.930319 -1.511989 H -5.306692 -1.549439 -2.231765 C -6.156053 -0.068694 -1.131804 H -5.764459 0.932629 -0.974094 H -6.947485 -0.174819 -1.872278 H -6.593606 -0.488017 -0.233182 NMA-30water-NPT-pos-1_06997 FINAL SINGLE POINT ENERGY -248.230797898156 Magnitude (Debye) : 4.37177 C -2.888247 -1.953523 -1.207749 H -2.610010 -2.043381 -2.252574 H -3.405569 -2.871024 -0.994095 H -1.989763 -1.855669 -0.615671 C -3.834376 -0.873082 -0.887918 O -3.527960 0.099408 -0.156372 N -5.011574 -0.936754 -1.516048 H -5.280818 -1.572576 -2.230936 C -6.162298 -0.078152 -1.125117 H -5.799836 0.924079 -0.960595 H -6.960296 -0.202227 -1.862707 H -6.567943 -0.478849 -0.199440 NMA-30water-NPT-pos-1_06998 FINAL SINGLE POINT ENERGY -248.230970075307 Magnitude (Debye) : 4.31133 C -2.882617 -1.947888 -1.203128 H -2.622895 -2.060680 -2.253067 H -3.432180 -2.855154 -0.953071 H -1.999054 -1.836388 -0.604142 C -3.832856 -0.879379 -0.879624 O -3.523569 0.093882 -0.155758 N -5.009385 -0.942184 -1.519523 H -5.251349 -1.604251 -2.232769 C -6.167962 -0.088425 -1.118466 H -5.836947 0.919551 -0.948714 H -6.969479 -0.226060 -1.853899 H -6.542488 -0.468660 -0.164434 NMA-30water-NPT-pos-1_06999 FINAL SINGLE POINT ENERGY -248.229945592765 Magnitude (Debye) : 4.24787 C -2.877112 -1.943164 -1.198540 H -2.636131 -2.074904 -2.253104 H -3.455383 -2.843069 -0.910353 H -2.004223 -1.818387 -0.590834 C -3.831642 -0.884142 -0.871998 O -3.519273 0.087798 -0.155047 N -5.007651 -0.946677 -1.522450 H -5.218813 -1.640983 -2.234247 C -6.173044 -0.099714 -1.111793 H -5.873977 0.920207 -0.939657 H -6.974890 -0.246544 -1.844265 H -6.517489 -0.458209 -0.131054 NMA-30water-NPT-pos-1_07000 FINAL SINGLE POINT ENERGY -248.227981334055 Magnitude (Debye) : 4.18328 C -2.872071 -1.939729 -1.193868 H -2.649461 -2.086322 -2.251373 H -3.471414 -2.831780 -0.867894 H -2.004149 -1.802141 -0.576177 C -3.830834 -0.887299 -0.865266 O -3.515065 0.081286 -0.154133 N -5.006288 -0.950415 -1.524958 H -5.183816 -1.678028 -2.231399 C -6.177466 -0.112018 -1.104973 H -5.909661 0.925328 -0.934711 H -6.977142 -0.264209 -1.832903 H -6.493195 -0.448245 -0.102132 NMA-30water-NPT-pos-1_07001 FINAL SINGLE POINT ENERGY -248.225894766831 Magnitude (Debye) : 4.12058 C -2.867677 -1.937821 -1.188887 H -2.662505 -2.095307 -2.247045 H -3.477384 -2.819288 -0.827576 H -1.999298 -1.788161 -0.561618 C -3.830517 -0.888896 -0.859667 O -3.510938 0.074521 -0.152879 N -5.005169 -0.953581 -1.527145 H -5.147537 -1.711043 -2.221113 C -6.181092 -0.125134 -1.097862 H -5.943185 0.932463 -0.935115 H -6.977594 -0.279870 -1.819701 H -6.469985 -0.439592 -0.079730 NMA-30water-NPT-pos-1_07002 FINAL SINGLE POINT ENERGY -248.224447572610 Magnitude (Debye) : 4.06400 C -2.863964 -1.937501 -1.183311 H -2.674765 -2.102344 -2.240024 H -3.471805 -2.805070 -0.790835 H -1.991297 -1.776932 -0.549296 C -3.830753 -0.889082 -0.855434 O -3.506895 0.067713 -0.151128 N -5.004135 -0.956288 -1.529016 H -5.111789 -1.737246 -2.202134 C -6.183773 -0.138729 -1.090378 H -5.973918 0.938352 -0.941826 H -6.978113 -0.294560 -1.805190 H -6.448410 -0.433164 -0.064634 NMA-30water-NPT-pos-1_07003 FINAL SINGLE POINT ENERGY -248.223969863109 Magnitude (Debye) : 4.01834 C -2.860856 -1.938670 -1.176865 H -2.685699 -2.108019 -2.230940 H -3.454769 -2.790141 -0.758411 H -1.982108 -1.768769 -0.541413 C -3.831574 -0.888079 -0.852774 O -3.502952 0.061087 -0.148728 N -5.003026 -0.958537 -1.530475 H -5.078812 -1.755971 -2.175294 C -6.185409 -0.152447 -1.082556 H -6.001210 0.939986 -0.955292 H -6.980597 -0.309410 -1.790168 H -6.429160 -0.429920 -0.056116 NMA-30water-NPT-pos-1_07004 FINAL SINGLE POINT ENERGY -248.224283772372 Magnitude (Debye) : 3.98826 C -2.858216 -1.941090 -1.169367 H -2.694802 -2.112978 -2.220911 H -3.427893 -2.776912 -0.730184 H -1.973254 -1.763660 -0.539620 C -3.832957 -0.886135 -0.851818 O -3.499126 0.054857 -0.145549 N -5.001698 -0.960212 -1.531339 H -5.050924 -1.768787 -2.143228 C -6.185970 -0.165990 -1.074592 H -6.024341 0.935360 -0.975350 H -6.986388 -0.325517 -1.775219 H -6.412952 -0.430760 -0.052026 NMA-30water-NPT-pos-1_07005 FINAL SINGLE POINT ENERGY -248.225022104284 Magnitude (Debye) : 3.97759 C -2.855881 -1.944420 -1.160793 H -2.701709 -2.117856 -2.211121 H -3.394038 -2.768858 -0.705158 H -1.965336 -1.761178 -0.544638 C -3.834803 -0.883482 -0.852590 O -3.495430 0.049205 -0.141515 N -5.000044 -0.961100 -1.531385 H -5.030184 -1.779125 -2.109709 C -6.185519 -0.179173 -1.066821 H -6.042577 0.923840 -1.001248 H -6.995807 -0.343811 -1.760347 H -6.400377 -0.436363 -0.049321 NMA-30water-NPT-pos-1_07006 FINAL SINGLE POINT ENERGY -248.226316081537 Magnitude (Debye) : 3.98944 C -2.853709 -1.948286 -1.151298 H -2.706276 -2.123204 -2.202387 H -3.356667 -2.769753 -0.681741 H -1.957870 -1.760463 -0.556143 C -3.836935 -0.880308 -0.854984 O -3.491868 0.044260 -0.136611 N -4.998007 -0.960979 -1.530436 H -5.018131 -1.791078 -2.078498 C -6.184208 -0.191946 -1.059634 H -6.055283 0.906226 -1.031756 H -7.008055 -0.364984 -1.744925 H -6.391710 -0.446953 -0.045044 NMA-30water-NPT-pos-1_07007 FINAL SINGLE POINT ENERGY -248.228384068338 Magnitude (Debye) : 4.02434 C -2.851645 -1.952394 -1.141167 H -2.708623 -2.129447 -2.194874 H -3.318811 -2.782298 -0.658477 H -1.949438 -1.760326 -0.572895 C -3.839101 -0.876761 -0.858771 O -3.488443 0.040092 -0.130880 N -4.995585 -0.959758 -1.528460 H -5.015651 -1.807348 -2.051863 C -6.182265 -0.204401 -1.053348 H -6.062056 0.884582 -1.065338 H -7.021528 -0.389472 -1.727985 H -6.386736 -0.462067 -0.037490 NMA-30water-NPT-pos-1_07008 FINAL SINGLE POINT ENERGY -248.230754811455 Magnitude (Debye) : 4.07924 C -2.849760 -1.956643 -1.130705 H -2.709127 -2.136885 -2.188104 H -3.282093 -2.806575 -0.634995 H -1.938196 -1.759449 -0.593110 C -3.840992 -0.872961 -0.863618 O -3.485163 0.036719 -0.124416 N -4.992838 -0.957594 -1.525623 H -5.022922 -1.827531 -2.029717 C -6.179950 -0.216734 -1.048097 H -6.062844 0.861768 -1.100344 H -7.034331 -0.417458 -1.708651 H -6.384680 -0.480453 -0.026905 NMA-30water-NPT-pos-1_07009 FINAL SINGLE POINT ENERGY -248.232279313026 Magnitude (Debye) : 4.14827 C -2.848196 -1.961168 -1.120132 H -2.708361 -2.145707 -2.181209 H -3.246570 -2.839479 -0.612406 H -1.922699 -1.756677 -0.615018 C -3.842268 -0.869017 -0.869125 O -3.482044 0.034117 -0.117349 N -4.989878 -0.954883 -1.522237 H -5.039374 -1.848261 -2.010140 C -6.177513 -0.229171 -1.043820 H -6.058048 0.840651 -1.135176 H -7.044778 -0.448892 -1.686507 H -6.384318 -0.500216 -0.015218 NMA-30water-NPT-pos-1_07010 FINAL SINGLE POINT ENERGY -248.232367535624 Magnitude (Debye) : 4.22371 C -2.847046 -1.966240 -1.109553 H -2.707000 -2.156012 -2.173304 H -3.211472 -2.875744 -0.592742 H -1.902801 -1.751306 -0.637379 C -3.842588 -0.865037 -0.874856 O -3.479117 0.032235 -0.109834 N -4.986870 -0.952117 -1.518655 H -5.063659 -1.865069 -1.990773 C -6.175152 -0.241855 -1.040329 H -6.048592 0.823146 -1.168359 H -7.051743 -0.483520 -1.661794 H -6.384226 -0.519179 -0.004999 NMA-30water-NPT-pos-1_07011 FINAL SINGLE POINT ENERGY -248.231194058845 Magnitude (Debye) : 4.29743 C -2.846247 -1.972124 -1.098998 H -2.705738 -2.167836 -2.163813 H -3.176130 -2.909729 -0.577953 H -1.880090 -1.743245 -0.659673 C -3.841647 -0.861135 -0.880381 O -3.476431 0.031006 -0.102038 N -4.984011 -0.949741 -1.515175 H -5.093777 -1.874379 -1.969975 C -6.172991 -0.254766 -1.037409 H -6.035945 0.809554 -1.198509 H -7.054835 -0.520916 -1.635433 H -6.383069 -0.535305 0.001698 NMA-30water-NPT-pos-1_07012 FINAL SINGLE POINT ENERGY -248.229326373104 Magnitude (Debye) : 4.36142 C -2.845581 -1.978967 -1.088480 H -2.705212 -2.181167 -2.152651 H -3.140483 -2.936890 -0.569142 H -1.857519 -1.732972 -0.681857 C -3.839212 -0.857429 -0.885304 O -3.474047 0.030355 -0.094136 N -4.981500 -0.948068 -1.511991 H -5.127375 -1.874711 -1.947317 C -6.171079 -0.267703 -1.034901 H -6.022033 0.798638 -1.224315 H -7.054392 -0.560534 -1.608891 H -6.379805 -0.547022 0.004109 NMA-30water-NPT-pos-1_07013 FINAL SINGLE POINT ENERGY -248.227117094946 Magnitude (Debye) : 4.40847 C -2.844740 -1.986749 -1.078055 H -2.705953 -2.195950 -2.140259 H -3.105161 -2.954574 -0.566234 H -1.838428 -1.721323 -0.703930 C -3.835144 -0.854039 -0.889279 O -3.472026 0.030204 -0.086299 N -4.979476 -0.947236 -1.509182 H -5.162090 -1.867077 -1.923593 C -6.169397 -0.280340 -1.032734 H -6.009034 0.788389 -1.244628 H -7.051276 -0.601747 -1.583922 H -6.373787 -0.553402 0.003032 NMA-30water-NPT-pos-1_07014 FINAL SINGLE POINT ENERGY -248.224698597512 Magnitude (Debye) : 4.43347 C -2.843413 -1.995272 -1.067852 H -2.708352 -2.212082 -2.127495 H -3.071365 -2.962374 -0.567900 H -1.825522 -1.709227 -0.725617 C -3.829409 -0.851079 -0.892027 O -3.470409 0.030472 -0.078700 N -4.977968 -0.947212 -1.506716 H -5.195851 -1.854805 -1.900571 C -6.167880 -0.292318 -1.030923 H -5.999104 0.776972 -1.258642 H -7.046508 -0.643844 -1.562196 H -6.364764 -0.554176 0.000661 NMA-30water-NPT-pos-1_07015 FINAL SINGLE POINT ENERGY -248.222154874099 Magnitude (Debye) : 4.43484 C -2.841348 -2.004162 -1.058091 H -2.712668 -2.229390 -2.115414 H -3.040679 -2.962225 -0.571618 H -1.820168 -1.697485 -0.746273 C -3.822087 -0.848658 -0.893342 O -3.469209 0.031076 -0.071496 N -4.976868 -0.947841 -1.504484 H -5.227057 -1.842709 -1.880490 C -6.166466 -0.303329 -1.029535 H -5.994116 0.763453 -1.266081 H -7.040853 -0.685981 -1.544921 H -6.352827 -0.549615 -0.000027 NMA-30water-NPT-pos-1_07016 FINAL SINGLE POINT ENERGY -248.219867284561 Magnitude (Debye) : 4.41482 C -2.838404 -2.012912 -1.049083 H -2.719046 -2.247623 -2.104983 H -3.014838 -2.958139 -0.573928 H -1.822081 -1.686614 -0.764955 C -3.813364 -0.846877 -0.893097 O -3.468415 0.031938 -0.064831 N -4.975965 -0.948948 -1.502359 H -5.254441 -1.835445 -1.865308 C -6.165141 -0.313189 -1.028625 H -5.995457 0.748150 -1.267325 H -7.034543 -0.727103 -1.532559 H -6.338276 -0.540294 0.003735 NMA-30water-NPT-pos-1_07017 FINAL SINGLE POINT ENERGY -248.218410104820 Magnitude (Debye) : 4.37806 C -2.834573 -2.020974 -1.041186 H -2.727539 -2.266444 -2.096800 H -2.995398 -2.955178 -0.571044 H -1.829330 -1.676763 -0.780573 C -3.803521 -0.845835 -0.891243 O -3.467995 0.032986 -0.058818 N -4.975000 -0.950468 -1.500254 H -5.276619 -1.835542 -1.855910 C -6.163965 -0.321878 -1.028154 H -6.003916 0.732632 -1.263407 H -7.027277 -0.765943 -1.524764 H -6.321474 -0.526851 0.013363 NMA-30water-NPT-pos-1_07018 FINAL SINGLE POINT ENERGY -248.218228506457 Magnitude (Debye) : 4.32980 C -2.829992 -2.027933 -1.034725 H -2.738115 -2.285463 -2.090888 H -2.983340 -2.957356 -0.559968 H -1.838670 -1.667745 -0.792072 C -3.792906 -0.845632 -0.887813 O -3.467904 0.034168 -0.053537 N -4.973738 -0.952499 -1.498154 H -5.291712 -1.842409 -1.851804 C -6.163041 -0.329530 -1.027940 H -6.019663 0.719358 -1.255902 H -7.018507 -0.801144 -1.520541 H -6.302758 -0.509870 0.028207 NMA-30water-NPT-pos-1_07019 FINAL SINGLE POINT ENERGY -248.219334865203 Magnitude (Debye) : 4.27495 C -2.824918 -2.033686 -1.029874 H -2.750628 -2.304279 -2.086674 H -2.978761 -2.965361 -0.539696 H -1.846280 -1.659223 -0.798628 C -3.781914 -0.846368 -0.882911 O -3.468091 0.035452 -0.049023 N -4.971986 -0.955240 -1.496084 H -5.297573 -1.853127 -1.851534 C -6.162469 -0.336361 -1.027674 H -6.042352 0.710901 -1.246668 H -7.007860 -0.831497 -1.518549 H -6.282497 -0.489962 0.045756 NMA-30water-NPT-pos-1_07020 FINAL SINGLE POINT ENERGY -248.221297223081 Magnitude (Debye) : 4.21812 C -2.819647 -2.038460 -1.026595 H -2.764782 -2.322532 -2.083159 H -2.980863 -2.975981 -0.511622 H -1.848911 -1.651074 -0.799870 C -3.770956 -0.848138 -0.876709 O -3.468511 0.036826 -0.045274 N -4.969586 -0.958864 -1.494070 H -5.292480 -1.864214 -1.853433 C -6.162296 -0.342551 -1.027010 H -6.071283 0.708858 -1.237522 H -6.995485 -0.856219 -1.517446 H -6.261195 -0.467912 0.062603 NMA-30water-NPT-pos-1_07021 FINAL SINGLE POINT ENERGY -248.223720430876 Magnitude (Debye) : 4.16371 C -2.814410 -2.042638 -1.024663 H -2.780109 -2.339954 -2.079233 H -2.988254 -2.983861 -0.478778 H -1.845052 -1.643804 -0.796067 C -3.760434 -0.851015 -0.869427 O -3.469127 0.038295 -0.042253 N -4.966395 -0.963422 -1.492098 H -5.275764 -1.873113 -1.856232 C -6.162487 -0.348139 -1.025657 H -6.105513 0.712907 -1.229954 H -6.982218 -0.875152 -1.516152 H -6.239554 -0.444760 0.075624 NMA-30water-NPT-pos-1_07022 FINAL SINGLE POINT ENERGY -248.226264820189 Magnitude (Debye) : 4.11590 C -2.809297 -2.046537 -1.023731 H -2.795972 -2.356406 -2.074024 H -2.999346 -2.983904 -0.444628 H -1.835433 -1.638690 -0.788171 C -3.750710 -0.855034 -0.861300 O -3.469911 0.039866 -0.039903 N -4.962270 -0.968805 -1.490104 H -5.248062 -1.878931 -1.859362 C -6.162932 -0.352994 -1.023452 H -6.143823 0.720669 -1.225021 H -6.969494 -0.888830 -1.513972 H -6.218425 -0.421750 0.082833 NMA-30water-NPT-pos-1_07023 FINAL SINGLE POINT ENERGY -248.228594397499 Magnitude (Debye) : 4.07843 C -2.804263 -2.050297 -1.023398 H -2.811624 -2.371912 -2.067141 H -3.012657 -2.972797 -0.412134 H -1.822496 -1.637492 -0.777660 C -3.742070 -0.860159 -0.852550 O -3.470830 0.041536 -0.038171 N -4.957067 -0.974756 -1.487974 H -5.211211 -1.882537 -1.863010 C -6.163464 -0.356887 -1.020372 H -6.184624 0.728517 -1.223410 H -6.959042 -0.898367 -1.510569 H -6.198691 -0.400200 0.083822 NMA-30water-NPT-pos-1_07024 FINAL SINGLE POINT ENERGY -248.230557815641 Magnitude (Debye) : 4.05424 C -2.799196 -2.053879 -1.023265 H -2.826296 -2.386668 -2.058762 H -3.027007 -2.949528 -0.383252 H -1.809244 -1.641885 -0.766229 C -3.734708 -0.866272 -0.843364 O -3.471840 0.043287 -0.037009 N -4.950651 -0.980920 -1.485562 H -5.167870 -1.886055 -1.867936 C -6.163899 -0.359601 -1.016545 H -6.225972 0.732822 -1.225566 H -6.952427 -0.905182 -1.505779 H -6.181146 -0.381338 0.079839 NMA-30water-NPT-pos-1_07025 FINAL SINGLE POINT ENERGY -248.232127107115 Magnitude (Debye) : 4.04477 C -2.793989 -2.057110 -1.022999 H -2.839303 -2.401013 -2.049524 H -3.041656 -2.915392 -0.358674 H -1.798148 -1.652942 -0.755481 C -3.728728 -0.873173 -0.833890 O -3.472889 0.045081 -0.036382 N -4.942936 -0.986948 -1.482728 H -5.120961 -1.891746 -1.875019 C -6.164086 -0.361040 -1.012241 H -6.265733 0.730970 -1.231782 H -6.950574 -0.910643 -1.499362 H -6.166395 -0.366142 0.073535 NMA-30water-NPT-pos-1_07026 FINAL SINGLE POINT ENERGY -248.233074068806 Magnitude (Debye) : 4.04940 C -2.788581 -2.059737 -1.022381 H -2.850117 -2.415354 -2.040244 H -3.056393 -2.873731 -0.337715 H -1.790470 -1.670837 -0.746681 C -3.724153 -0.880601 -0.824253 O -3.473926 0.046867 -0.036256 N -4.933920 -0.992605 -1.479389 H -5.073155 -1.900543 -1.884641 C -6.163940 -0.361283 -1.007825 H -6.301822 0.721901 -1.242237 H -6.953453 -0.915774 -1.490807 H -6.154800 -0.355222 0.068317 NMA-30water-NPT-pos-1_07027 FINAL SINGLE POINT ENERGY -248.233105003195 Magnitude (Debye) : 4.06583 C -2.782987 -2.061483 -1.021343 H -2.858406 -2.430063 -2.031570 H -3.071563 -2.829371 -0.318417 H -1.785975 -1.694798 -0.740609 C -3.720933 -0.888257 -0.814573 O -3.474903 0.048598 -0.036585 N -4.923686 -0.997845 -1.475547 H -5.026675 -1.911203 -1.896272 C -6.163438 -0.360595 -1.003673 H -6.332425 0.706234 -1.257020 H -6.960065 -0.921160 -1.479327 H -6.146468 -0.348752 0.067290 NMA-30water-NPT-pos-1_07028 FINAL SINGLE POINT ENERGY -248.232164555994 Magnitude (Debye) : 4.09161 C -2.777303 -2.062134 -1.019950 H -2.864050 -2.445377 -2.023693 H -3.087874 -2.787560 -0.298180 H -1.782980 -1.723244 -0.737480 C -3.718951 -0.895841 -0.804972 O -3.475785 0.050241 -0.037307 N -4.912400 -1.002778 -1.471278 H -4.983410 -1.920812 -1.908615 C -6.162596 -0.359387 -1.000058 H -6.356194 0.686097 -1.276145 H -6.968755 -0.927065 -1.464053 H -6.141305 -0.346479 0.072035 NMA-30water-NPT-pos-1_07029 FINAL SINGLE POINT ENERGY -248.230561938660 Magnitude (Debye) : 4.12510 C -2.771731 -2.061640 -1.018304 H -2.867129 -2.461363 -2.016255 H -3.105869 -2.752444 -0.275018 H -1.778778 -1.754115 -0.736982 C -3.718037 -0.903071 -0.795583 O -3.476554 0.051781 -0.038340 N -4.900294 -1.007565 -1.466695 H -4.945062 -1.926224 -1.920216 C -6.161437 -0.358152 -0.997057 H -6.372343 0.664654 -1.299561 H -6.977685 -0.933641 -1.444325 H -6.139082 -0.347759 0.081880 NMA-30water-NPT-pos-1_07030 FINAL SINGLE POINT ENERGY -248.228733428736 Magnitude (Debye) : 4.16505 C -2.766558 -2.060168 -1.016415 H -2.867910 -2.477930 -2.008491 H -3.125253 -2.725851 -0.248896 H -1.770544 -1.785352 -0.738478 C -3.717968 -0.909701 -0.786528 O -3.477215 0.053222 -0.039591 N -4.887671 -1.012325 -1.461902 H -4.913148 -1.925416 -1.930074 C -6.159963 -0.357379 -0.994567 H -6.380619 0.645287 -1.327093 H -6.985253 -0.941083 -1.419946 H -6.139465 -0.351598 0.094175 NMA-30water-NPT-pos-1_07031 FINAL SINGLE POINT ENERGY -248.226848782973 Magnitude (Debye) : 4.21031 C -2.762068 -2.058052 -1.014125 H -2.866819 -2.494881 -1.999519 H -3.144607 -2.707258 -0.222028 H -1.756601 -1.815356 -0.741333 C -3.718472 -0.915522 -0.777905 O -3.477780 0.054583 -0.040961 N -4.874890 -1.017076 -1.456969 H -4.888861 -1.918207 -1.938023 C -6.158147 -0.357453 -0.992388 H -6.381112 0.630499 -1.358257 H -6.990357 -0.949693 -1.391301 H -6.141979 -0.356706 0.105414 NMA-30water-NPT-pos-1_07032 FINAL SINGLE POINT ENERGY -248.224896557240 Magnitude (Debye) : 4.25888 C -2.758420 -2.055665 -1.011147 H -2.864396 -2.511956 -1.988636 H -3.161754 -2.694851 -0.197862 H -1.737444 -1.843195 -0.745231 C -3.719227 -0.920362 -0.769771 O -3.478261 0.055888 -0.042358 N -4.862348 -1.021722 -1.451918 H -4.872932 -1.906330 -1.944833 C -6.155929 -0.358574 -0.990351 H -6.374031 0.620969 -1.392011 H -6.992479 -0.959841 -1.359356 H -6.145973 -0.361602 0.112521 NMA-30water-NPT-pos-1_07033 FINAL SINGLE POINT ENERGY -248.222837858969 Magnitude (Debye) : 4.30804 C -2.755578 -2.053330 -1.007164 H -2.861251 -2.528868 -1.975529 H -3.174452 -2.686697 -0.179643 H -1.715755 -1.868438 -0.750217 C -3.719879 -0.924090 -0.762144 O -3.478658 0.057163 -0.043691 N -4.850463 -1.026082 -1.446732 H -4.865564 -1.892924 -1.952017 C -6.153222 -0.360737 -0.988402 H -6.359627 0.615354 -1.426637 H -6.991626 -0.971885 -1.325556 H -6.150614 -0.364751 0.113786 NMA-30water-NPT-pos-1_07034 FINAL SINGLE POINT ENERGY -248.220971121623 Magnitude (Debye) : 4.35427 C -2.753344 -2.051289 -1.001923 H -2.858022 -2.545322 -1.960342 H -3.180973 -2.681431 -0.169428 H -1.695369 -1.890798 -0.756473 C -3.720073 -0.926619 -0.755017 O -3.478961 0.058442 -0.044876 N -4.839638 -1.029966 -1.441389 H -4.866447 -1.881391 -1.961238 C -6.149912 -0.363789 -0.986634 H -6.338341 0.610958 -1.459930 H -6.988165 -0.986070 -1.291637 H -6.154948 -0.364708 0.109299 NMA-30water-NPT-pos-1_07035 FINAL SINGLE POINT ENERGY -248.219669560271 Magnitude (Debye) : 4.39335 C -2.751457 -2.049705 -0.995304 H -2.855333 -2.561004 -1.943629 H -3.180422 -2.678517 -0.167652 H -1.679882 -1.909864 -0.764039 C -3.719488 -0.927925 -0.748386 O -3.479151 0.059772 -0.045827 N -4.830244 -1.033277 -1.435913 H -4.874809 -1.873871 -1.973393 C -6.145868 -0.367525 -0.985269 H -6.311011 0.604846 -1.489666 H -6.982585 -1.002415 -1.259402 H -6.157988 -0.360230 0.100924 NMA-30water-NPT-pos-1_07036 FINAL SINGLE POINT ENERGY -248.219199447414 Magnitude (Debye) : 4.42045 C -2.749672 -2.048672 -0.987343 H -2.853761 -2.575546 -1.926232 H -3.172865 -2.678283 -0.173043 H -1.671585 -1.925023 -0.772643 C -3.717874 -0.928057 -0.742276 O -3.479205 0.061218 -0.046451 N -4.822599 -1.036088 -1.430417 H -4.889429 -1.870183 -1.987852 C -6.140960 -0.371777 -0.984588 H -6.278987 0.594814 -1.514104 H -6.975257 -1.020613 -1.230494 H -6.158835 -0.350344 0.091770 NMA-30water-NPT-pos-1_07037 FINAL SINGLE POINT ENERGY -248.219492077116 Magnitude (Debye) : 4.43170 C -2.747819 -2.048216 -0.978243 H -2.853791 -2.588496 -1.909115 H -3.159315 -2.681863 -0.182764 H -1.670914 -1.935517 -0.781685 C -3.715085 -0.927149 -0.736755 O -3.479103 0.062871 -0.046648 N -4.816946 -1.038613 -1.425086 H -4.908638 -1.868121 -2.002522 C -6.135086 -0.376464 -0.984841 H -6.244092 0.579988 -1.532386 H -6.966279 -1.039979 -1.206199 H -6.156776 -0.334397 0.085136 NMA-30water-NPT-pos-1_07038 FINAL SINGLE POINT ENERGY -248.220378723606 Magnitude (Debye) : 4.42560 C -2.745844 -2.048305 -0.968339 H -2.855786 -2.599304 -1.893202 H -3.141531 -2.690941 -0.192888 H -1.676337 -1.940536 -0.790328 C -3.711100 -0.925414 -0.731941 O -3.478836 0.064838 -0.046317 N -4.813444 -1.041117 -1.420113 H -4.930442 -1.864857 -2.014725 C -6.128192 -0.381609 -0.986120 H -6.208475 0.561057 -1.544740 H -6.955491 -1.059507 -1.187335 H -6.151355 -0.312136 0.083140 NMA-30water-NPT-pos-1_07039 FINAL SINGLE POINT ENERGY -248.221806196851 Magnitude (Debye) : 4.40397 C -2.743828 -2.048892 -0.958023 H -2.859947 -2.607353 -1.879237 H -3.121505 -2.707132 -0.199370 H -1.684649 -1.939340 -0.797647 C -3.706024 -0.923126 -0.727976 O -3.478409 0.067232 -0.045369 N -4.812144 -1.043810 -1.415617 H -4.952789 -1.858396 -2.022275 C -6.120279 -0.387303 -0.988282 H -6.174402 0.540185 -1.552497 H -6.942650 -1.078037 -1.174218 H -6.142385 -0.283836 0.085665 NMA-30water-NPT-pos-1_07040 FINAL SINGLE POINT ENERGY -248.223734168274 Magnitude (Debye) : 4.37165 C -2.741981 -2.049976 -0.947620 H -2.866283 -2.612029 -1.867686 H -3.100742 -2.730963 -0.199436 H -1.691810 -1.931382 -0.802829 C -3.700074 -0.920575 -0.724997 O -3.477840 0.070144 -0.043743 N -4.812961 -1.046791 -1.411601 H -4.973889 -1.848427 -2.024218 C -6.111397 -0.393647 -0.990959 H -6.144020 0.520524 -1.557822 H -6.927671 -1.094493 -1.166711 H -6.129936 -0.250434 0.090357 NMA-30water-NPT-pos-1_07041 FINAL SINGLE POINT ENERGY -248.225916136551 Magnitude (Debye) : 4.33502 C -2.740558 -2.051664 -0.937281 H -2.874581 -2.612811 -1.858688 H -3.079721 -2.760962 -0.192637 H -1.694393 -1.916463 -0.805384 C -3.693542 -0.918019 -0.723095 O -3.477147 0.073624 -0.041422 N -4.815665 -1.050036 -1.407941 H -4.992465 -1.836519 -2.021133 C -6.101612 -0.400648 -0.993684 H -6.119139 0.505256 -1.563115 H -6.910843 -1.108104 -1.164316 H -6.114306 -0.213538 0.093674 NMA-30water-NPT-pos-1_07042 FINAL SINGLE POINT ENERGY -248.227940556725 Magnitude (Debye) : 4.30103 C -2.739710 -2.054145 -0.926971 H -2.884395 -2.609368 -1.852093 H -3.057990 -2.793656 -0.180762 H -1.691144 -1.894913 -0.805302 C -3.686748 -0.915640 -0.722287 O -3.476348 0.077656 -0.038445 N -4.819875 -1.053412 -1.404414 H -5.007845 -1.825776 -2.014967 C -6.090995 -0.408132 -0.996048 H -6.101116 0.496364 -1.570208 H -6.892936 -1.118547 -1.166289 H -6.095992 -0.175233 0.092256 NMA-30water-NPT-pos-1_07043 FINAL SINGLE POINT ENERGY -248.229379613944 Magnitude (Debye) : 4.27555 C -2.739375 -2.057598 -0.916550 H -2.895073 -2.601637 -1.847555 H -3.034765 -2.824578 -0.166726 H -1.683670 -1.867737 -0.803035 C -3.680013 -0.913517 -0.722500 O -3.475453 0.082159 -0.034907 N -4.825097 -1.056750 -1.400761 H -5.019845 -1.819898 -2.008341 C -6.079617 -0.415700 -0.997831 H -6.090809 0.493735 -1.579746 H -6.875155 -1.125951 -1.171728 H -6.075633 -0.137762 0.083953 NMA-30water-NPT-pos-1_07044 FINAL SINGLE POINT ENERGY -248.230088760657 Magnitude (Debye) : 4.26228 C -2.739293 -2.062093 -0.905874 H -2.905817 -2.589867 -1.844651 H -3.009513 -2.849560 -0.153322 H -1.675656 -1.836586 -0.799331 C -3.673634 -0.911636 -0.723580 O -3.474465 0.086991 -0.030945 N -4.830772 -1.059943 -1.396786 H -5.028413 -1.821675 -2.003340 C -6.067577 -0.422782 -0.999036 H -6.088555 0.495239 -1.591185 H -6.858914 -1.130738 -1.179628 H -6.053947 -0.103177 0.068328 NMA-30water-NPT-pos-1_07045 FINAL SINGLE POINT ENERGY -248.230140725988 Magnitude (Debye) : 4.26121 C -2.739119 -2.067532 -0.894874 H -2.915772 -2.574626 -1.842972 H -2.982237 -2.865688 -0.142423 H -1.671214 -1.803511 -0.794994 C -3.667875 -0.909922 -0.725319 O -3.473391 0.091977 -0.026720 N -4.836336 -1.063039 -1.392446 H -5.033248 -1.831587 -2.000356 C -6.055049 -0.428772 -0.999857 H -6.094137 0.497679 -1.603332 H -6.845485 -1.133361 -1.188882 H -6.031668 -0.073022 0.046759 NMA-30water-NPT-pos-1_07046 FINAL SINGLE POINT ENERGY -248.229587284693 Magnitude (Debye) : 4.26878 C -2.738548 -2.073652 -0.883592 H -2.924104 -2.556766 -1.842150 H -2.953530 -2.871802 -0.134603 H -1.673419 -1.770610 -0.790713 C -3.662965 -0.908277 -0.727475 O -3.472241 0.096931 -0.022396 N -4.841260 -1.066265 -1.387867 H -5.033722 -1.847550 -1.997889 C -6.042322 -0.433167 -1.000620 H -6.106772 0.497935 -1.615013 H -6.835644 -1.134038 -1.198260 H -6.009483 -0.048101 0.022232 NMA-30water-NPT-pos-1_07047 FINAL SINGLE POINT ENERGY -248.228426098158 Magnitude (Debye) : 4.27982 C -2.737391 -2.080044 -0.872202 H -2.930076 -2.537355 -1.841827 H -2.924484 -2.868712 -0.129004 H -1.683501 -1.739661 -0.786978 C -3.659101 -0.906618 -0.729805 O -3.471045 0.101680 -0.018127 N -4.845071 -1.069934 -1.383277 H -5.029212 -1.866049 -1.993487 C -6.029816 -0.435660 -1.001709 H -6.125194 0.493780 -1.625516 H -6.829486 -1.132664 -1.206409 H -5.987991 -0.028406 -0.001181 NMA-30water-NPT-pos-1_07048 FINAL SINGLE POINT ENERGY -248.226876540420 Magnitude (Debye) : 4.29008 C -2.735610 -2.086198 -0.861013 H -2.933090 -2.517610 -1.841607 H -2.896539 -2.859131 -0.123373 H -1.700587 -1.711850 -0.784057 C -3.656447 -0.904887 -0.732069 O -3.469853 0.106068 -0.014049 N -4.847360 -1.074337 -1.378909 H -5.019516 -1.883717 -1.985005 C -6.018050 -0.436146 -1.003486 H -6.147795 0.484243 -1.634746 H -6.826497 -1.128940 -1.211909 H -5.967683 -0.013305 -0.019275 NMA-30water-NPT-pos-1_07049 FINAL SINGLE POINT ENERGY -248.225323439834 Magnitude (Debye) : 4.29774 C -2.733320 -2.091557 -0.850430 H -2.932726 -2.498836 -1.841035 H -2.871223 -2.847127 -0.114473 H -1.721861 -1.687582 -0.782012 C -3.655118 -0.903050 -0.734037 O -3.468728 0.109961 -0.010285 N -4.847805 -1.079644 -1.374931 H -5.005048 -1.898490 -1.971453 C -6.007556 -0.434672 -1.006185 H -6.172795 0.469667 -1.643183 H -6.825822 -1.122669 -1.213400 H -5.948960 -0.002018 -0.029004 NMA-30water-NPT-pos-1_07050 FINAL SINGLE POINT ENERGY -248.224298325013 Magnitude (Debye) : 4.30371 C -2.730762 -2.095637 -0.840853 H -2.928763 -2.482379 -1.839635 H -2.849812 -2.836812 -0.099162 H -1.743102 -1.666475 -0.780726 C -3.655157 -0.901086 -0.735481 O -3.467740 0.113245 -0.006947 N -4.846193 -1.085860 -1.371415 H -4.986818 -1.910129 -1.953273 C -5.998778 -0.431375 -1.009827 H -6.198400 0.451566 -1.651734 H -6.826583 -1.114022 -1.209731 H -5.932171 0.005849 -0.029608 NMA-30water-NPT-pos-1_07051 FINAL SINGLE POINT ENERGY -248.224053806306 Magnitude (Debye) : 4.31059 C -2.728233 -2.098144 -0.832524 H -2.921201 -2.469576 -1.837012 H -2.833009 -2.830525 -0.076026 H -1.759718 -1.647627 -0.779954 C -3.656525 -0.898976 -0.736178 O -3.466947 0.115819 -0.004137 N -4.842447 -1.092808 -1.368330 H -4.966251 -1.920208 -1.932206 C -5.991991 -0.426435 -1.014206 H -6.222945 0.432296 -1.661535 H -6.828113 -1.103672 -1.200091 H -5.917658 0.010112 -0.022894 NMA-30water-NPT-pos-1_07052 FINAL SINGLE POINT ENERGY -248.224393380928 Magnitude (Debye) : 4.32111 C -2.725973 -2.099026 -0.825415 H -2.910257 -2.461679 -1.832941 H -2.820846 -2.827695 -0.046527 H -1.768197 -1.630225 -0.779386 C -3.659077 -0.896707 -0.735923 O -3.466387 0.117608 -0.001941 N -4.836635 -1.100168 -1.365576 H -4.944929 -1.931523 -1.910749 C -5.987259 -0.420067 -1.018971 H -6.244978 0.414540 -1.673683 H -6.830040 -1.092716 -1.184099 H -5.905731 0.010319 -0.012459 NMA-30water-NPT-pos-1_07053 FINAL SINGLE POINT ENERGY -248.225050169634 Magnitude (Debye) : 4.33643 C -2.724050 -2.098379 -0.819247 H -2.896324 -2.459727 -1.827388 H -2.812856 -2.825419 -0.014549 H -1.767402 -1.614217 -0.778716 C -3.662570 -0.894289 -0.734545 O -3.466075 0.118567 -0.000413 N -4.828982 -1.107572 -1.363053 H -4.924266 -1.946826 -1.891234 C -5.984451 -0.412525 -1.023749 H -6.263271 0.400629 -1.688902 H -6.832222 -1.082435 -1.161838 H -5.896592 0.006280 -0.002387 NMA-30water-NPT-pos-1_07054 FINAL SINGLE POINT ENERGY -248.225930299097 Magnitude (Debye) : 4.35485 C -2.722319 -2.096295 -0.813638 H -2.879920 -2.464404 -1.820415 H -2.808352 -2.820153 0.015261 H -1.758867 -1.600567 -0.777694 C -3.666671 -0.891777 -0.731929 O -3.466006 0.118705 0.000440 N -4.819847 -1.114726 -1.360734 H -4.905268 -1.967242 -1.874812 C -5.983311 -0.404091 -1.028266 H -6.276770 0.391898 -1.707212 H -6.834580 -1.073961 -1.133865 H -5.890251 -0.001528 0.003909 NMA-30water-NPT-pos-1_07055 FINAL SINGLE POINT ENERGY -248.226923518153 Magnitude (Debye) : 4.37150 C -2.720494 -2.092802 -0.808251 H -2.861635 -2.475910 -1.811990 H -2.806643 -2.809169 0.039079 H -1.745895 -1.590853 -0.776132 C -3.670992 -0.889292 -0.728043 O -3.466162 0.118086 0.000670 N -4.809709 -1.121500 -1.358706 H -4.888485 -1.991367 -1.861050 C -5.983537 -0.395069 -1.032410 H -6.284572 0.388377 -1.727773 H -6.836909 -1.067966 -1.101199 H -5.886466 -0.011815 0.004423 NMA-30water-NPT-pos-1_07056 FINAL SINGLE POINT ENERGY -248.227840658555 Magnitude (Debye) : 4.37984 C -2.718267 -2.087880 -0.802885 H -2.842113 -2.493895 -1.801822 H -2.807161 -2.791267 0.054802 H -1.732167 -1.586552 -0.773899 C -3.675138 -0.887026 -0.722942 O -3.466527 0.116840 0.000386 N -4.799120 -1.127903 -1.357139 H -4.874122 -2.015870 -1.848455 C -5.984857 -0.385786 -1.036243 H -6.286011 0.388951 -1.749030 H -6.838769 -1.064491 -1.065304 H -5.884722 -0.022548 -0.001106 NMA-30water-NPT-pos-1_07057 FINAL SINGLE POINT ENERGY -248.228550716197 Magnitude (Debye) : 4.37417 C -2.715398 -2.081510 -0.797515 H -2.822058 -2.517448 -1.789306 H -2.809524 -2.766937 0.062380 H -1.720586 -1.588451 -0.770916 C -3.678743 -0.885227 -0.716772 O -3.467095 0.115147 -0.000248 N -4.788662 -1.133992 -1.356214 H -4.862224 -2.037040 -1.835461 C -5.987056 -0.376596 -1.039970 H -6.280809 0.391892 -1.769136 H -6.839533 -1.062980 -1.028037 H -5.884249 -0.031163 -0.011223 NMA-30water-NPT-pos-1_07058 FINAL SINGLE POINT ENERGY -248.228896966991 Magnitude (Debye) : 4.35183 C -2.711756 -2.073703 -0.792286 H -2.802239 -2.545185 -1.773664 H -2.813573 -2.738242 0.063844 H -1.712639 -1.596362 -0.767146 C -3.681511 -0.884167 -0.709757 O -3.467864 0.113219 -0.001045 N -4.778891 -1.139778 -1.356062 H -4.852804 -2.052226 -1.821197 C -5.989962 -0.367872 -1.043859 H -6.269215 0.395471 -1.786466 H -6.838574 -1.062495 -0.991539 H -5.884068 -0.034901 -0.023196 NMA-30water-NPT-pos-1_07059 FINAL SINGLE POINT ENERGY -248.228922805064 Magnitude (Debye) : 4.31440 C -2.707329 -2.064517 -0.787473 H -2.783487 -2.575411 -1.754205 H -2.819371 -2.708424 0.062981 H -1.708144 -1.609090 -0.762590 C -3.683231 -0.884096 -0.702171 O -3.468829 0.111279 -0.001808 N -4.770285 -1.145171 -1.356725 H -4.845913 -2.060629 -1.805788 C -5.993397 -0.359984 -1.048144 H -6.252033 0.398447 -1.800042 H -6.835505 -1.062002 -0.958035 H -5.883134 -0.031280 -0.033980 NMA-30water-NPT-pos-1_07060 FINAL SINGLE POINT ENERGY -248.228778743259 Magnitude (Debye) : 4.26737 C -2.702216 -2.054095 -0.783377 H -2.766661 -2.606335 -1.730617 H -2.827121 -2.681083 0.064383 H -1.705335 -1.624609 -0.757267 C -3.683784 -0.885203 -0.694315 O -3.469980 0.109530 -0.002364 N -4.763210 -1.149958 -1.358148 H -4.841674 -2.063493 -1.790313 C -5.997146 -0.353247 -1.052909 H -6.230554 0.400332 -1.809789 H -6.830374 -1.060636 -0.929578 H -5.880534 -0.018619 -0.041538 NMA-30water-NPT-pos-1_07061 FINAL SINGLE POINT ENERGY -248.228763649442 Magnitude (Debye) : 4.21945 C -2.696599 -2.042705 -0.780182 H -2.752588 -2.636303 -1.703160 H -2.836938 -2.658886 0.071770 H -1.701342 -1.640445 -0.751201 C -3.683147 -0.887587 -0.686497 O -3.471295 0.108137 -0.002569 N -4.757894 -1.153836 -1.360190 H -4.840272 -2.063719 -1.776504 C -6.000915 -0.347880 -1.058019 H -6.206387 0.401419 -1.816547 H -6.823742 -1.057873 -0.907787 H -5.875713 0.003527 -0.045909 NMA-30water-NPT-pos-1_07062 FINAL SINGLE POINT ENERGY -248.228969928440 Magnitude (Debye) : 4.17928 C -2.690691 -2.030775 -0.777814 H -2.741982 -2.663969 -1.672698 H -2.848499 -2.642376 0.086274 H -1.693209 -1.654253 -0.744403 C -3.681374 -0.891240 -0.679008 O -3.472737 0.107212 -0.002320 N -4.754421 -1.156476 -1.362656 H -4.841880 -2.064781 -1.766185 C -6.004336 -0.343965 -1.063142 H -6.181225 0.402546 -1.821832 H -6.816646 -1.053608 -0.893655 H -5.868593 0.034234 -0.049275 NMA-30water-NPT-pos-1_07063 FINAL SINGLE POINT ENERGY -248.229208379815 Magnitude (Debye) : 4.15253 C -2.684644 -2.018832 -0.775917 H -2.735372 -2.688392 -1.640586 H -2.860836 -2.629831 0.106042 H -1.679282 -1.664439 -0.736904 C -3.678585 -0.896056 -0.672113 O -3.474259 0.106810 -0.001552 N -4.752750 -1.157647 -1.365359 H -4.846522 -2.069081 -1.760538 C -6.006983 -0.341430 -1.067879 H -6.156621 0.404626 -1.827347 H -6.810478 -1.048141 -0.887471 H -5.859544 0.071440 -0.054984 NMA-30water-NPT-pos-1_07064 FINAL SINGLE POINT ENERGY -248.229229551583 Magnitude (Debye) : 4.14004 C -2.678462 -2.007389 -0.773976 H -2.733037 -2.709027 -1.608455 H -2.872459 -2.618311 0.127464 H -1.660245 -1.670481 -0.728833 C -3.674960 -0.901842 -0.666042 O -3.475809 0.106931 -0.000230 N -4.752744 -1.157310 -1.368163 H -4.853930 -2.076572 -1.759586 C -6.008440 -0.340056 -1.071918 H -6.133841 0.408079 -1.834394 H -6.806768 -1.042049 -0.888885 H -5.849247 0.112400 -0.066225 NMA-30water-NPT-pos-1_07065 FINAL SINGLE POINT ENERGY -248.228943420788 Magnitude (Debye) : 4.13873 C -2.672002 -1.996861 -0.771482 H -2.734988 -2.725637 -1.577965 H -2.881733 -2.604982 0.146897 H -1.638995 -1.672757 -0.720499 C -3.670734 -0.908329 -0.660985 O -3.477346 0.107521 0.001653 N -4.754217 -1.155636 -1.370998 H -4.863529 -2.084759 -1.762275 C -6.008364 -0.339501 -1.075144 H -6.113831 0.412442 -1.843474 H -6.806854 -1.035925 -0.897073 H -5.838515 0.154215 -0.085039 NMA-30water-NPT-pos-1_07066 FINAL SINGLE POINT ENERGY -248.228632459210 Magnitude (Debye) : 4.14420 C -2.665051 -1.987546 -0.768043 H -2.740972 -2.738168 -1.550566 H -2.887236 -2.587966 0.161826 H -1.619431 -1.672061 -0.712389 C -3.666198 -0.915184 -0.657083 O -3.478851 0.108480 0.004070 N -4.756950 -1.152905 -1.373824 H -4.874579 -2.090071 -1.767096 C -6.006554 -0.339381 -1.077660 H -6.097289 0.416409 -1.854298 H -6.811470 -1.030026 -0.910978 H -5.828132 0.194299 -0.111829 NMA-30water-NPT-pos-1_07067 FINAL SINGLE POINT ENERGY -248.228624327423 Magnitude (Debye) : 4.15290 C -2.657431 -1.979644 -0.763450 H -2.750491 -2.746627 -1.527322 H -2.887985 -2.566665 0.171329 H -1.604986 -1.669136 -0.705114 C -3.661675 -0.922019 -0.654424 O -3.480327 0.109664 0.006967 N -4.760701 -1.149401 -1.376594 H -4.886372 -2.089509 -1.772763 C -6.002985 -0.339354 -1.079751 H -6.084728 0.418261 -1.866173 H -6.820382 -1.023996 -0.929490 H -5.818700 0.230762 -0.145271 NMA-30water-NPT-pos-1_07068 FINAL SINGLE POINT ENERGY -248.228931386151 Magnitude (Debye) : 4.16263 C -2.649083 -1.973276 -0.757683 H -2.762835 -2.750996 -1.508816 H -2.883535 -2.541763 0.176147 H -1.597587 -1.664405 -0.699320 C -3.657498 -0.928405 -0.653039 O -3.481794 0.110900 0.010254 N -4.765202 -1.145327 -1.379231 H -4.898382 -2.081718 -1.778623 C -5.997813 -0.339194 -1.081814 H -6.076497 0.416425 -1.878480 H -6.832308 -1.016858 -0.951507 H -5.810547 0.262670 -0.182500 NMA-30water-NPT-pos-1_07069 FINAL SINGLE POINT ENERGY -248.229076522658 Magnitude (Debye) : 4.17224 C -2.640097 -1.968488 -0.750908 H -2.777105 -2.751236 -1.495152 H -2.873993 -2.515071 0.178543 H -1.597179 -1.657854 -0.695627 C -3.653975 -0.933902 -0.652897 O -3.483287 0.111996 0.013819 N -4.770163 -1.140780 -1.381624 H -4.910337 -2.067358 -1.784808 C -5.991339 -0.338806 -1.084295 H -6.072750 0.409920 -1.891025 H -6.845215 -1.007340 -0.975876 H -5.803704 0.290112 -0.219583 NMA-30water-NPT-pos-1_07070 FINAL SINGLE POINT ENERGY -248.228729790235 Magnitude (Debye) : 4.18152 C -2.630722 -1.965257 -0.743436 H -2.792260 -2.747365 -1.486016 H -2.859935 -2.489202 0.181917 H -1.601722 -1.649020 -0.694602 C -3.651360 -0.938096 -0.653915 O -3.484845 0.112762 0.017531 N -4.775272 -1.135756 -1.383631 H -4.922204 -2.048894 -1.792178 C -5.983947 -0.338183 -1.087616 H -6.073407 0.398571 -1.904134 H -6.856873 -0.994380 -1.001304 H -5.797996 0.313946 -0.252351 NMA-30water-NPT-pos-1_07071 FINAL SINGLE POINT ENERGY -248.228124793706 Magnitude (Debye) : 4.19131 C -2.621341 -1.963498 -0.735646 H -2.807170 -2.739572 -1.480781 H -2.842187 -2.466963 0.189974 H -1.607696 -1.637096 -0.696753 C -3.649831 -0.940643 -0.655970 O -3.486503 0.113028 0.021262 N -4.780200 -1.130199 -1.385104 H -4.934064 -2.029809 -1.802028 C -5.976022 -0.337317 -1.092088 H -6.078116 0.383023 -1.918541 H -6.865443 -0.977566 -1.026327 H -5.793235 0.335181 -0.277491 NMA-30water-NPT-pos-1_07072 FINAL SINGLE POINT ENERGY -248.227958442715 Magnitude (Debye) : 4.20305 C -2.612391 -1.963092 -0.727862 H -2.820695 -2.728335 -1.478647 H -2.821459 -2.450512 0.205367 H -1.611250 -1.621208 -0.702548 C -3.649465 -0.941315 -0.658910 O -3.488273 0.112663 0.024904 N -4.784618 -1.124085 -1.385929 H -4.945890 -2.013240 -1.815525 C -5.967887 -0.336113 -1.097853 H -6.086239 0.364574 -1.935109 H -6.869899 -0.957394 -1.049368 H -5.789417 0.354206 -0.293536 NMA-30water-NPT-pos-1_07073 FINAL SINGLE POINT ENERGY -248.228498690685 Magnitude (Debye) : 4.21734 C -2.604254 -1.963894 -0.720231 H -2.831784 -2.714498 -1.478778 H -2.798011 -2.440608 0.228341 H -1.609860 -1.600920 -0.712399 C -3.650244 -0.940027 -0.662569 O -3.490151 0.111595 0.028377 N -4.788223 -1.117518 -1.386070 H -4.957292 -2.000539 -1.833032 C -5.959781 -0.334329 -1.104875 H -6.096866 0.344884 -1.954492 H -6.870234 -0.935273 -1.068847 H -5.786795 0.370401 -0.301192 NMA-30water-NPT-pos-1_07074 FINAL SINGLE POINT ENERGY -248.229103405361 Magnitude (Debye) : 4.23300 C -2.597136 -1.965718 -0.712687 H -2.839568 -2.699273 -1.480437 H -2.771635 -2.436472 0.256331 H -1.603661 -1.576748 -0.726575 C -3.652070 -0.936848 -0.666781 O -3.492123 0.109812 0.031641 N -4.790778 -1.110769 -1.385603 H -4.967411 -1.990687 -1.853730 C -5.951877 -0.331609 -1.113005 H -6.108863 0.325624 -1.976815 H -6.867404 -0.913313 -1.083339 H -5.785763 0.382421 -0.302836 NMA-30water-NPT-pos-1_07075 FINAL SINGLE POINT ENERGY -248.229117116757 Magnitude (Debye) : 4.24739 C -2.591041 -1.968311 -0.705040 H -2.843428 -2.684129 -1.483044 H -2.741972 -2.436327 0.284915 H -1.595427 -1.550285 -0.745040 C -3.654786 -0.931989 -0.671387 O -3.494174 0.107363 0.034693 N -4.792132 -1.104211 -1.384696 H -4.975074 -1.981066 -1.875894 C -5.944335 -0.327557 -1.122073 H -6.120963 0.308167 -2.001503 H -6.862964 -0.893912 -1.091717 H -5.786650 0.388916 -0.301536 NMA-30water-NPT-pos-1_07076 FINAL SINGLE POINT ENERGY -248.228699153832 Magnitude (Debye) : 4.25768 C -2.585836 -1.971352 -0.697110 H -2.843026 -2.670583 -1.486138 H -2.708905 -2.438182 0.309401 H -1.589204 -1.523805 -0.767342 C -3.658186 -0.925773 -0.676236 O -3.496299 0.104352 0.037563 N -4.792216 -1.098205 -1.383564 H -4.979111 -1.968923 -1.897586 C -5.937341 -0.321844 -1.131955 H -6.131892 0.293427 -2.027315 H -6.858435 -0.879212 -1.093284 H -5.789547 0.389231 -0.300117 NMA-30water-NPT-pos-1_07077 FINAL SINGLE POINT ENERGY -248.228562023488 Magnitude (Debye) : 4.26187 C -2.581359 -1.974494 -0.688838 H -2.838284 -2.659968 -1.489252 H -2.672761 -2.440413 0.326145 H -1.588662 -1.499603 -0.792624 C -3.662028 -0.918598 -0.681181 O -3.498494 0.100924 0.040302 N -4.791040 -1.093006 -1.382410 H -4.978647 -1.952584 -1.917336 C -5.931131 -0.314300 -1.142596 H -6.140527 0.281865 -2.052601 H -6.854593 -0.870568 -1.087870 H -5.794218 0.383787 -0.300526 NMA-30water-NPT-pos-1_07078 FINAL SINGLE POINT ENERGY -248.229112375536 Magnitude (Debye) : 4.25945 C -2.577498 -1.977410 -0.680343 H -2.829351 -2.653233 -1.491786 H -2.634301 -2.442060 0.333311 H -1.595986 -1.479429 -0.819778 C -3.666048 -0.910893 -0.686072 O -3.500764 0.097247 0.042973 N -4.788681 -1.088715 -1.381397 H -4.973280 -1.932026 -1.934591 C -5.925991 -0.304965 -1.154001 H -6.146062 0.273623 -2.075671 H -6.851056 -0.868241 -1.075917 H -5.800125 0.374159 -0.303527 NMA-30water-NPT-pos-1_07079 FINAL SINGLE POINT ENERGY -248.229942821482 Magnitude (Debye) : 4.25196 C -2.574233 -1.979827 -0.671925 H -2.816595 -2.650874 -1.492963 H -2.594574 -2.442930 0.331176 H -1.611442 -1.464136 -0.847650 C -3.669967 -0.903089 -0.690746 O -3.503112 0.093502 0.045645 N -4.785281 -1.085264 -1.380628 H -4.963121 -1.908902 -1.949868 C -5.922208 -0.294096 -1.166196 H -6.148132 0.268704 -2.095200 H -6.846403 -0.871419 -1.058512 H -5.806496 0.362869 -0.308695 NMA-30water-NPT-pos-1_07080 FINAL SINGLE POINT ENERGY -248.230222425896 Magnitude (Debye) : 4.24296 C -2.571643 -1.981541 -0.664038 H -2.800607 -2.652977 -1.491904 H -2.554709 -2.443580 0.322115 H -1.633372 -1.453532 -0.875258 C -3.673505 -0.895592 -0.695033 O -3.505535 0.089870 0.048385 N -4.781033 -1.082455 -1.380153 H -4.948720 -1.886078 -1.964611 C -5.920006 -0.282118 -1.179177 H -6.146858 0.267149 -2.110543 H -6.838762 -0.878521 -1.037337 H -5.812458 0.352935 -0.314758 NMA-30water-NPT-pos-1_07081 FINAL SINGLE POINT ENERGY -248.229503655425 Magnitude (Debye) : 4.23701 C -2.569889 -1.982410 -0.657220 H -2.782226 -2.659349 -1.487812 H -2.515680 -2.445135 0.310152 H -1.658522 -1.446412 -0.901970 C -3.676388 -0.888769 -0.698758 O -3.508020 0.086516 0.051265 N -4.776170 -1.080022 -1.380000 H -4.930848 -1.866657 -1.980645 C -5.919470 -0.269542 -1.192847 H -6.142818 0.269159 -2.121935 H -6.826522 -0.887626 -1.014488 H -5.817166 0.347202 -0.320290 NMA-30water-NPT-pos-1_07082 FINAL SINGLE POINT ENERGY -248.228077750522 Magnitude (Debye) : 4.23747 C -2.569174 -1.982364 -0.651977 H -2.762525 -2.669662 -1.480167 H -2.478144 -2.448814 0.299836 H -1.682743 -1.440865 -0.927562 C -3.678368 -0.882937 -0.701752 O -3.510535 0.083588 0.054355 N -4.770948 -1.077733 -1.380232 H -4.910210 -1.852673 -1.999253 C -5.920514 -0.256871 -1.206958 H -6.136934 0.275117 -2.130500 H -6.808887 -0.896866 -0.992224 H -5.819942 0.347646 -0.324582 NMA-30water-NPT-pos-1_07083 FINAL SINGLE POINT ENERGY -248.226618842369 Magnitude (Debye) : 4.24436 C -2.569652 -1.981416 -0.648640 H -2.742756 -2.683553 -1.468860 H -2.442477 -2.455152 0.294525 H -1.702118 -1.434916 -0.952049 C -3.679240 -0.878355 -0.703869 O -3.513040 0.081208 0.057722 N -4.765638 -1.075466 -1.381001 H -4.887294 -1.844141 -2.020323 C -5.922889 -0.244515 -1.221115 H -6.130313 0.285481 -2.137973 H -6.786163 -0.904722 -0.972679 H -5.820359 0.354961 -0.328238 NMA-30water-NPT-pos-1_07084 FINAL SINGLE POINT ENERGY -248.225382965983 Magnitude (Debye) : 4.25402 C -2.571329 -1.979656 -0.647280 H -2.724239 -2.700639 -1.454200 H -2.409061 -2.463298 0.294935 H -1.714221 -1.427354 -0.975313 C -3.678868 -0.875214 -0.704990 O -3.515495 0.079457 0.061424 N -4.760492 -1.073217 -1.382545 H -4.862465 -1.839158 -2.042242 C -5.926226 -0.232746 -1.234849 H -6.124024 0.300502 -2.146131 H -6.759820 -0.910225 -0.957606 H -5.818268 0.368642 -0.333088 NMA-30water-NPT-pos-1_07085 FINAL SINGLE POINT ENERGY -248.224320428452 Magnitude (Debye) : 4.26080 C -2.573996 -1.977225 -0.647734 H -2.708236 -2.720433 -1.436806 H -2.378574 -2.470983 0.299095 H -1.718865 -1.418307 -0.996756 C -3.677207 -0.873626 -0.705033 O -3.517870 0.078378 0.065495 N -4.755704 -1.071035 -1.385128 H -4.836213 -1.834956 -2.062626 C -5.930086 -0.221685 -1.247754 H -6.118878 0.319853 -2.156062 H -6.732338 -0.913056 -0.948177 H -5.813757 0.387419 -0.341497 NMA-30water-NPT-pos-1_07086 FINAL SINGLE POINT ENERGY -248.223401067018 Magnitude (Debye) : 4.25932 C -2.577253 -1.974272 -0.649734 H -2.695833 -2.742239 -1.417430 H -2.352010 -2.475241 0.303691 H -1.717850 -1.409147 -1.015296 C -3.674307 -0.873612 -0.703952 O -3.520147 0.077960 0.069935 N -4.751382 -1.068942 -1.388953 H -4.809297 -1.829142 -2.079371 C -5.934011 -0.211305 -1.259601 H -6.115293 0.342354 -2.167680 H -6.706863 -0.913518 -0.944886 H -5.807077 0.409768 -0.355510 NMA-30water-NPT-pos-1_07087 FINAL SINGLE POINT ENERGY -248.222972308326 Magnitude (Debye) : 4.24656 C -2.580627 -1.970935 -0.653025 H -2.687878 -2.765065 -1.396811 H -2.330438 -2.473342 0.305676 H -1.713961 -1.401845 -1.029755 C -3.670319 -0.875098 -0.701731 O -3.522316 0.078146 0.074708 N -4.747529 -1.066885 -1.394104 H -4.782753 -1.820501 -2.091418 C -5.937560 -0.201479 -1.270387 H -6.113318 0.366035 -2.179815 H -6.686681 -0.912323 -0.947593 H -5.798572 0.434295 -0.376227 NMA-30water-NPT-pos-1_07088 FINAL SINGLE POINT ENERGY -248.223398791905 Magnitude (Debye) : 4.22292 C -2.583682 -1.967346 -0.657412 H -2.684972 -2.787656 -1.375605 H -2.314706 -2.463444 0.303295 H -1.709881 -1.398224 -1.039327 C -3.665484 -0.877918 -0.698390 O -3.524377 0.078833 0.079741 N -4.744070 -1.064720 -1.400515 H -4.757762 -1.809286 -2.099080 C -5.940366 -0.192059 -1.280280 H -6.112777 0.388513 -2.190847 H -6.674543 -0.910161 -0.955733 H -5.788616 0.459946 -0.403511 NMA-30water-NPT-pos-1_07089 FINAL SINGLE POINT ENERGY -248.224763158900 Magnitude (Debye) : 4.19234 C -2.586101 -1.963639 -0.662775 H -2.687470 -2.808620 -1.354398 H -2.305217 -2.444881 0.296499 H -1.707432 -1.399438 -1.043919 C -3.660121 -0.881830 -0.693988 O -3.526333 0.079882 0.084935 N -4.740869 -1.062224 -1.407984 H -4.735462 -1.797086 -2.103984 C -5.942166 -0.182964 -1.289541 H -6.113408 0.407533 -2.199478 H -6.672002 -0.907169 -0.968607 H -5.777558 0.486108 -0.435997 NMA-30water-NPT-pos-1_07090 FINAL SINGLE POINT ENERGY -248.226638494614 Magnitude (Debye) : 4.16099 C -2.587720 -1.959933 -0.669050 H -2.695488 -2.826643 -1.333766 H -2.301806 -2.418209 0.286966 H -1.707187 -1.405722 -1.044287 C -3.654593 -0.886536 -0.688621 O -3.528180 0.081131 0.090178 N -4.737763 -1.059137 -1.416210 H -4.716767 -1.786275 -2.108576 C -5.942820 -0.174240 -1.298428 H -6.114963 0.421410 -2.205300 H -6.679019 -0.902580 -0.985602 H -5.765690 0.512584 -0.471358 NMA-30water-NPT-pos-1_07091 FINAL SINGLE POINT ENERGY -248.228461100522 Magnitude (Debye) : 4.13506 C -2.588546 -1.956331 -0.676213 H -2.708913 -2.840715 -1.314299 H -2.303720 -2.385067 0.277849 H -1.708370 -1.416356 -1.041995 C -3.649283 -0.891701 -0.682432 O -3.529905 0.082407 0.095365 N -4.734583 -1.055230 -1.424869 H -4.702285 -1.779046 -2.115190 C -5.942297 -0.166058 -1.307141 H -6.117244 0.429297 -2.209028 H -6.694046 -0.894826 -1.006203 H -5.753250 0.539417 -0.506818 NMA-30water-NPT-pos-1_07092 FINAL SINGLE POINT ENERGY -248.229894780160 Magnitude (Debye) : 4.11827 C -2.588726 -1.952915 -0.684238 H -2.727409 -2.850307 -1.296591 H -2.309778 -2.347790 0.273085 H -1.709039 -1.429846 -1.039215 C -3.644566 -0.896981 -0.675614 O -3.531490 0.083535 0.100404 N -4.731175 -1.050387 -1.433707 H -4.692360 -1.776328 -2.124949 C -5.940637 -0.158650 -1.315781 H -6.120100 0.431248 -2.212413 H -6.714526 -0.882063 -1.029835 H -5.740496 0.566559 -0.539817 NMA-30water-NPT-pos-1_07093 FINAL SINGLE POINT ENERGY -248.231020239091 Magnitude (Debye) : 4.11055 C -2.588491 -1.949764 -0.693035 H -2.750441 -2.855463 -1.281170 H -2.318738 -2.308769 0.276077 H -1.706674 -1.444352 -1.038327 C -3.640785 -0.902038 -0.668400 O -3.532923 0.084350 0.105226 N -4.727420 -1.044644 -1.442588 H -4.687173 -1.777230 -2.137199 C -5.937911 -0.152205 -1.324354 H -6.123378 0.428063 -2.217858 H -6.737569 -0.862826 -1.055681 H -5.727810 0.593495 -0.568646 NMA-30water-NPT-pos-1_07094 FINAL SINGLE POINT ENERGY -248.232025589604 Magnitude (Debye) : 4.10869 C -2.588041 -1.946952 -0.702358 H -2.777301 -2.856762 -1.268419 H -2.329742 -2.269774 0.288025 H -1.699181 -1.458348 -1.041339 C -3.638232 -0.906562 -0.661057 O -3.534206 0.084704 0.109781 N -4.723242 -1.038160 -1.451483 H -4.686776 -1.779482 -2.149890 C -5.934185 -0.146794 -1.332805 H -6.126818 0.420928 -2.227752 H -6.760555 -0.836527 -1.082589 H -5.715751 0.619073 -0.592753 NMA-30water-NPT-pos-1_07095 FINAL SINGLE POINT ENERGY -248.232827909161 Magnitude (Debye) : 4.10816 C -2.587445 -1.944518 -0.711791 H -2.807140 -2.855159 -1.258505 H -2.342484 -2.231738 0.306965 H -1.686024 -1.471255 -1.049337 C -3.637119 -0.910275 -0.653863 O -3.535353 0.084476 0.114036 N -4.718618 -1.031140 -1.460397 H -4.691036 -1.780506 -2.160597 C -5.929504 -0.142324 -1.341095 H -6.129906 0.410938 -2.243664 H -6.781534 -0.803683 -1.109112 H -5.705003 0.641674 -0.612618 NMA-30water-NPT-pos-1_07096 FINAL SINGLE POINT ENERGY -248.233069200710 Magnitude (Debye) : 4.10501 C -2.586619 -1.942430 -0.720818 H -2.838991 -2.851710 -1.251328 H -2.356939 -2.195126 0.328401 H -1.668761 -1.483632 -1.062263 C -3.637558 -0.912949 -0.647095 O -3.536394 0.083577 0.117969 N -4.713575 -1.023757 -1.469312 H -4.699569 -1.778427 -2.167474 C -5.923890 -0.138555 -1.349266 H -6.131770 0.398732 -2.265727 H -6.799428 -0.765856 -1.133637 H -5.696215 0.659684 -0.629322 NMA-30water-NPT-pos-1_07097 FINAL SINGLE POINT ENERGY -248.232580447095 Magnitude (Debye) : 4.09695 C -2.585410 -1.940589 -0.728962 H -2.871771 -2.847275 -1.246498 H -2.372932 -2.160483 0.347055 H -1.650559 -1.496775 -1.079148 C -3.639559 -0.914418 -0.641014 O -3.537368 0.081953 0.121572 N -4.708186 -1.016111 -1.478150 H -4.711736 -1.772677 -2.169803 C -5.917363 -0.135157 -1.357482 H -6.131225 0.384442 -2.292544 H -6.814002 -0.725377 -1.154571 H -5.689832 0.672004 -0.644053 NMA-30water-NPT-pos-1_07098 FINAL SINGLE POINT ENERGY -248.231557045508 Magnitude (Debye) : 4.08390 C -2.583706 -1.938873 -0.735886 H -2.904278 -2.842291 -1.243350 H -2.389861 -2.128705 0.358532 H -1.635035 -1.512029 -1.098610 C -3.643031 -0.914589 -0.635867 O -3.538320 0.079592 0.124853 N -4.702556 -1.008213 -1.486771 H -4.726700 -1.764154 -2.168125 C -5.909954 -0.131806 -1.366001 H -6.126982 0.367961 -2.321683 H -6.825593 -0.684924 -1.170538 H -5.685949 0.678441 -0.657727 NMA-30water-NPT-pos-1_07099 FINAL SINGLE POINT ENERGY -248.230434136340 Magnitude (Debye) : 4.06817 C -2.581525 -1.937184 -0.741433 H -2.935225 -2.836744 -1.241030 H -2.406667 -2.101021 0.360313 H -1.625137 -1.530228 -1.119330 C -3.647796 -0.913451 -0.631882 O -3.539296 0.076524 0.127843 N -4.696804 -1.000002 -1.494990 H -4.743533 -1.754955 -2.163995 C -5.901729 -0.128258 -1.375110 H -6.117947 0.349310 -2.350437 H -6.834652 -0.647040 -1.180562 H -5.684249 0.679861 -0.670756 NMA-30water-NPT-pos-1_07100 FINAL SINGLE POINT ENERGY -248.229519192375 Magnitude (Debye) : 4.05391 C -2.579044 -1.935466 -0.745620 H -2.963330 -2.830356 -1.238660 H -2.421933 -2.078820 0.352164 H -1.622442 -1.551429 -1.140372 C -3.653606 -0.911075 -0.629268 O -3.540335 0.072819 0.130603 N -4.691045 -0.991393 -1.502624 H -4.761313 -1.747671 -2.159351 C -5.892803 -0.124397 -1.385059 H -6.103495 0.328891 -2.376533 H -6.841270 -0.613766 -1.184211 H -5.684026 0.678103 -0.683009 NMA-30water-NPT-pos-1_07101 FINAL SINGLE POINT ENERGY -248.228793738793 Magnitude (Debye) : 4.04579 C -2.576596 -1.933707 -0.748626 H -2.987485 -2.822896 -1.235523 H -2.434039 -2.063463 0.336210 H -1.626876 -1.574885 -1.161371 C -3.660162 -0.907604 -0.628203 O -3.541475 0.068583 0.133223 N -4.685393 -0.982359 -1.509557 H -4.779143 -1.744302 -2.155601 C -5.883351 -0.120234 -1.396009 H -6.083655 0.307579 -2.398607 H -6.844904 -0.586458 -1.181664 H -5.684322 0.675622 -0.693987 NMA-30water-NPT-pos-1_07102 FINAL SINGLE POINT ENERGY -248.227972002285 Magnitude (Debye) : 4.04721 C -2.574627 -1.931924 -0.750753 H -3.006942 -2.814472 -1.231235 H -2.441337 -2.056099 0.316697 H -1.636796 -1.599191 -1.182578 C -3.667141 -0.903234 -0.628821 O -3.542757 0.063949 0.135812 N -4.679969 -0.972998 -1.515796 H -4.796071 -1.745303 -2.152883 C -5.873593 -0.115850 -1.407979 H -6.059169 0.286679 -2.416450 H -6.844461 -0.565830 -1.173684 H -5.684131 0.674889 -0.703214 NMA-30water-NPT-pos-1_07103 FINAL SINGLE POINT ENERGY -248.226934486423 Magnitude (Debye) : 4.05889 C -2.573631 -1.930143 -0.752371 H -3.021464 -2.805717 -1.225829 H -2.442353 -2.057481 0.299136 H -1.649445 -1.622572 -1.204750 C -3.674198 -0.898196 -0.631180 O -3.544230 0.059058 0.138481 N -4.674911 -0.963540 -1.521477 H -4.811029 -1.749415 -2.150037 C -5.863755 -0.111332 -1.420818 H -6.031433 0.267799 -2.431025 H -6.838650 -0.552099 -1.161515 H -5.682614 0.677691 -0.710729 NMA-30water-NPT-pos-1_07104 FINAL SINGLE POINT ENERGY -248.226245953133 Magnitude (Debye) : 4.07942 C -2.574045 -1.928379 -0.753803 H -3.031377 -2.797802 -1.219746 H -2.436036 -2.067764 0.288507 H -1.661846 -1.643298 -1.228788 C -3.680981 -0.892722 -0.635242 O -3.545949 0.054052 0.141331 N -4.670360 -0.954292 -1.526806 H -4.822904 -1.754396 -2.145328 C -5.854023 -0.106706 -1.434209 H -6.002320 0.252631 -2.444209 H -6.826416 -0.545140 -1.146718 H -5.679233 0.684666 -0.717418 NMA-30water-NPT-pos-1_07105 FINAL SINGLE POINT ENERGY -248.226448219796 Magnitude (Debye) : 4.10572 C -2.576130 -1.926637 -0.755185 H -3.037485 -2.792245 -1.213704 H -2.422018 -2.086279 0.286925 H -1.671954 -1.660098 -1.255158 C -3.687131 -0.887031 -0.640859 O -3.547972 0.049053 0.144436 N -4.666440 -0.945549 -1.531999 H -4.830747 -1.758115 -2.137359 C -5.844525 -0.101917 -1.447739 H -5.973906 0.242644 -2.458172 H -6.807288 -0.544606 -1.130973 H -5.673760 0.695312 -0.724938 NMA-30water-NPT-pos-1_07106 FINAL SINGLE POINT ENERGY -248.227383554273 Magnitude (Debye) : 4.13376 C -2.579895 -1.924936 -0.756422 H -3.040841 -2.790523 -1.208471 H -2.400822 -2.111367 0.292372 H -1.679535 -1.672411 -1.283358 C -3.692296 -0.881310 -0.647782 O -3.550357 0.044165 0.147838 N -4.663227 -0.937533 -1.537227 H -4.833998 -1.759403 -2.125707 C -5.835328 -0.096837 -1.461016 H -5.948186 0.238736 -2.474475 H -6.781572 -0.549995 -1.115884 H -5.666204 0.708420 -0.735256 NMA-30water-NPT-pos-1_07107 FINAL SINGLE POINT ENERGY -248.228391749670 Magnitude (Debye) : 4.15947 C -2.585110 -1.923347 -0.757293 H -3.042428 -2.793554 -1.204596 H -2.373857 -2.140482 0.299730 H -1.686153 -1.680328 -1.311843 C -3.696153 -0.875704 -0.655678 O -3.553150 0.039460 0.151546 N -4.660736 -0.930344 -1.542597 H -4.832611 -1.758465 -2.111134 C -5.826445 -0.091296 -1.473795 H -5.926845 0.240961 -2.493285 H -6.750384 -0.560688 -1.102808 H -5.656705 0.722655 -0.750064 NMA-30water-NPT-pos-1_07108 FINAL SINGLE POINT ENERGY -248.228977968735 Magnitude (Debye) : 4.17991 C -2.591408 -1.922024 -0.757612 H -3.042887 -2.801264 -1.202199 H -2.343148 -2.170604 0.303183 H -1.694321 -1.684313 -1.338486 C -3.698426 -0.870319 -0.664169 O -3.556380 0.034991 0.155541 N -4.658894 -0.923965 -1.548150 H -4.827067 -1.756849 -2.095440 C -5.817850 -0.085126 -1.486027 H -5.911145 0.248501 -2.513203 H -6.715523 -0.575946 -1.092735 H -5.645465 0.737002 -0.770317 NMA-30water-NPT-pos-1_07109 FINAL SINGLE POINT ENERGY -248.229284302366 Magnitude (Debye) : 4.19444 C -2.598409 -1.921193 -0.757336 H -3.042458 -2.812490 -1.200943 H -2.310932 -2.198758 0.298236 H -1.706417 -1.684898 -1.361277 C -3.698915 -0.865224 -0.672870 O -3.560052 0.030786 0.159785 N -4.657553 -0.918291 -1.553883 H -4.818237 -1.756909 -2.080960 C -5.809497 -0.078204 -1.497829 H -5.901919 0.259884 -2.531869 H -6.679176 -0.594853 -1.086257 H -5.632700 0.751025 -0.796002 NMA-30water-NPT-pos-1_07110 FINAL SINGLE POINT ENERGY -248.229658183617 Magnitude (Debye) : 4.20448 C -2.605805 -1.921116 -0.756569 H -3.041135 -2.825297 -1.200194 H -2.279268 -2.222446 0.282668 H -1.723883 -1.682489 -1.378909 C -3.697524 -0.860462 -0.681414 O -3.564154 0.026863 0.164226 N -4.656505 -0.913202 -1.559793 H -4.807138 -1.760757 -2.069799 C -5.801358 -0.070500 -1.509402 H -5.899594 0.273339 -2.546920 H -6.643538 -0.616214 -1.083639 H -5.618628 0.764918 -0.826122 NMA-30water-NPT-pos-1_07111 FINAL SINGLE POINT ENERGY -248.230184289689 Magnitude (Debye) : 4.21193 C -2.613398 -1.922030 -0.755536 H -3.038931 -2.837554 -1.199295 H -2.249727 -2.239930 0.256785 H -1.746853 -1.677277 -1.391124 C -3.694270 -0.856054 -0.689485 O -3.568663 0.023226 0.168805 N -4.655511 -0.908657 -1.565921 H -4.794662 -1.769028 -2.063053 C -5.793457 -0.062100 -1.520939 H -5.904228 0.287129 -2.556833 H -6.610459 -0.638432 -1.084942 H -5.603460 0.779388 -0.858886 NMA-30water-NPT-pos-1_07112 FINAL SINGLE POINT ENERGY -248.230421393289 Magnitude (Debye) : 4.21783 C -2.621118 -1.924094 -0.754539 H -3.036094 -2.847514 -1.197801 H -2.223123 -2.250416 0.223342 H -1.774128 -1.669219 -1.398818 C -3.689294 -0.852005 -0.696817 O -3.573549 0.019867 0.173452 N -4.654321 -0.904731 -1.572370 H -4.781464 -1.780288 -2.060525 C -5.785874 -0.053201 -1.532554 H -5.915568 0.299815 -2.561396 H -6.581251 -0.659477 -1.090113 H -5.587415 0.795336 -0.892088 NMA-30water-NPT-pos-1_07113 FINAL SINGLE POINT ENERGY -248.229816230486 Magnitude (Debye) : 4.22124 C -2.629006 -1.927341 -0.753932 H -3.033206 -2.854226 -1.195627 H -2.199312 -2.254124 0.187212 H -1.803435 -1.658093 -1.403926 C -3.682849 -0.848303 -0.703202 O -3.578783 0.016769 0.178090 N -4.652687 -0.901584 -1.579274 H -4.768051 -1.791591 -2.061117 C -5.778728 -0.044070 -1.544235 H -5.933112 0.310410 -2.561793 H -6.556719 -0.677033 -1.098972 H -5.570777 0.813376 -0.923613 NMA-30water-NPT-pos-1_07114 FINAL SINGLE POINT ENERGY -248.228499135698 Magnitude (Debye) : 4.21959 C -2.637175 -1.931671 -0.754082 H -3.031150 -2.857720 -1.193077 H -2.177207 -2.252136 0.154548 H -1.832031 -1.643633 -1.408989 C -3.675277 -0.844926 -0.708480 O -3.584338 0.013900 0.182630 N -4.650372 -0.899363 -1.586748 H -4.754929 -1.799771 -2.063579 C -5.772131 -0.034969 -1.555850 H -5.956171 0.318412 -2.560320 H -6.537353 -0.688819 -1.111103 H -5.553959 0.833364 -0.951930 NMA-30water-NPT-pos-1_07115 FINAL SINGLE POINT ENERGY -248.227359498532 Magnitude (Debye) : 4.21021 C -2.645710 -1.936874 -0.755291 H -3.030990 -2.858964 -1.190763 H -2.155303 -2.245860 0.131086 H -1.857571 -1.625807 -1.416399 C -3.666985 -0.841839 -0.712545 O -3.590184 0.011224 0.186978 N -4.647164 -0.898120 -1.594844 H -4.742663 -1.802655 -2.067128 C -5.766146 -0.026096 -1.567186 H -5.983881 0.323695 -2.559719 H -6.523524 -0.692977 -1.125737 H -5.537548 0.854184 -0.976357 NMA-30water-NPT-pos-1_07116 FINAL SINGLE POINT ENERGY -248.227176785035 Magnitude (Debye) : 4.19061 C -2.654519 -1.942682 -0.757699 H -3.033762 -2.859580 -1.189415 H -2.132787 -2.236240 0.119915 H -1.878965 -1.605168 -1.427535 C -3.658410 -0.839012 -0.715337 O -3.596288 0.008702 0.191044 N -4.642899 -0.897762 -1.603535 H -4.731839 -1.799758 -2.071768 C -5.760779 -0.017551 -1.578046 H -6.015106 0.326261 -2.562243 H -6.515586 -0.688395 -1.141699 H -5.522259 0.873978 -0.996999 NMA-30water-NPT-pos-1_07117 FINAL SINGLE POINT ENERGY -248.227692639911 Magnitude (Debye) : 4.16025 C -2.663247 -1.948822 -0.761223 H -3.040226 -2.861324 -1.189621 H -2.110550 -2.223323 0.120130 H -1.896699 -1.583095 -1.442287 C -3.649987 -0.836425 -0.716852 O -3.602599 0.006305 0.194752 N -4.637473 -0.898042 -1.612714 H -4.722972 -1.792400 -2.078310 C -5.755977 -0.009340 -1.588338 H -6.048278 0.325991 -2.568811 H -6.513855 -0.674868 -1.157476 H -5.508815 0.890703 -1.014465 NMA-30water-NPT-pos-1_07118 FINAL SINGLE POINT ENERGY -248.228096814540 Magnitude (Debye) : 4.12154 C -2.671346 -1.955043 -0.765619 H -3.050637 -2.865448 -1.191549 H -2.091106 -2.206611 0.127577 H -1.912407 -1.561695 -1.459296 C -3.642121 -0.834087 -0.717143 O -3.609055 0.004012 0.198050 N -4.630851 -0.898599 -1.622208 H -4.716428 -1.783248 -2.088138 C -5.751670 -0.001423 -1.598120 H -6.081310 0.322570 -2.578761 H -6.518479 -0.653048 -1.171380 H -5.497783 0.902765 -1.029506 NMA-30water-NPT-pos-1_07119 FINAL SINGLE POINT ENERGY -248.228159327416 Magnitude (Debye) : 4.07951 C -2.678255 -1.961128 -0.770611 H -3.064611 -2.872166 -1.194759 H -2.077504 -2.185815 0.136953 H -1.928008 -1.543395 -1.476686 C -3.635181 -0.832042 -0.716325 O -3.615579 0.001823 0.200918 N -4.623085 -0.899043 -1.631824 H -4.712331 -1.775234 -2.102668 C -5.747800 0.006224 -1.607564 H -6.111722 0.315647 -2.590331 H -6.529229 -0.624195 -1.181801 H -5.489440 0.909481 -1.042749 NMA-30water-NPT-pos-1_07120 FINAL SINGLE POINT ENERGY -248.228212292346 Magnitude (Debye) : 4.03983 C -2.683569 -1.966907 -0.775985 H -3.081170 -2.880540 -1.198225 H -2.072162 -2.161325 0.143663 H -1.944935 -1.530430 -1.492821 C -3.629483 -0.830370 -0.714563 O -3.622096 -0.000254 0.203364 N -4.614309 -0.899064 -1.641402 H -4.710482 -1.770098 -2.122584 C -5.744350 0.013546 -1.616881 H -6.137009 0.305100 -2.601540 H -6.545258 -0.589839 -1.187485 H -5.483684 0.911315 -1.054530 NMA-30water-NPT-pos-1_07121 FINAL SINGLE POINT ENERGY -248.228529771735 Magnitude (Debye) : 4.00636 C -2.687122 -1.972255 -0.781617 H -3.098972 -2.888858 -1.200563 H -2.076184 -2.134266 0.144827 H -1.963697 -1.524453 -1.506795 C -3.625287 -0.829180 -0.712066 O -3.628540 -0.002204 0.205418 N -4.604741 -0.898517 -1.650862 H -4.710300 -1.767396 -2.147275 C -5.741346 0.020384 -1.626241 H -6.155057 0.291214 -2.610972 H -6.564944 -0.551471 -1.187757 H -5.480019 0.909812 -1.064879 NMA-30water-NPT-pos-1_07122 FINAL SINGLE POINT ENERGY -248.228909231276 Magnitude (Debye) : 3.98021 C -2.688992 -1.977081 -0.787460 H -3.116636 -2.895302 -1.200379 H -2.089099 -2.106317 0.139677 H -1.983748 -1.526296 -1.518656 C -3.622793 -0.828591 -0.709062 O -3.634859 -0.004012 0.207124 N -4.594665 -0.897407 -1.660211 H -4.710860 -1.764770 -2.174897 C -5.738854 0.026492 -1.635712 H -6.164496 0.274727 -2.618245 H -6.585940 -0.510420 -1.182633 H -5.477638 0.907252 -1.073642 NMA-30water-NPT-pos-1_07123 FINAL SINGLE POINT ENERGY -248.229004058852 Magnitude (Debye) : 3.96041 C -2.689480 -1.981305 -0.793530 H -3.133054 -2.898574 -1.196589 H -2.108862 -2.079456 0.129637 H -2.003580 -1.535892 -1.529431 C -3.622136 -0.828716 -0.705790 O -3.641025 -0.005671 0.208525 N -4.584408 -0.895808 -1.669495 H -4.711055 -1.759251 -2.203060 C -5.736937 0.031607 -1.645230 H -6.164899 0.256738 -2.624154 H -6.605502 -0.467918 -1.172761 H -5.475595 0.906014 -1.080773 NMA-30water-NPT-pos-1_07124 FINAL SINGLE POINT ENERGY -248.228616626190 Magnitude (Debye) : 3.94547 C -2.689048 -1.984848 -0.799888 H -3.147616 -2.898303 -1.188611 H -2.132076 -2.055666 0.118123 H -2.020995 -1.552359 -1.540944 C -3.623384 -0.829643 -0.702487 O -3.647031 -0.007182 0.209662 N -4.574307 -0.893768 -1.678743 H -4.709805 -1.748640 -2.229669 C -5.735611 0.035534 -1.654585 H -6.156816 0.238544 -2.630513 H -6.620977 -0.425251 -1.159266 H -5.473046 0.907841 -1.086693 NMA-30water-NPT-pos-1_07125 FINAL SINGLE POINT ENERGY -248.228059537797 Magnitude (Debye) : 3.93458 C -2.688219 -1.987625 -0.806607 H -3.160316 -2.895180 -1.176445 H -2.154639 -2.036623 0.109706 H -2.033615 -1.574287 -1.555353 C -3.626537 -0.831432 -0.699379 O -3.652889 -0.008560 0.210568 N -4.564679 -0.891257 -1.687929 H -4.706248 -1.732321 -2.253534 C -5.734809 0.038216 -1.663460 H -6.141589 0.221424 -2.639684 H -6.630278 -0.383850 -1.143533 H -5.469425 0.913330 -1.092516 NMA-30water-NPT-pos-1_07126 FINAL SINGLE POINT ENERGY -248.227980953798 Magnitude (Debye) : 3.92849 C -2.687423 -1.989526 -0.813700 H -3.171714 -2.890833 -1.160594 H -2.172888 -2.023443 0.108364 H -2.039611 -1.600236 -1.574344 C -3.631520 -0.834098 -0.696679 O -3.658616 -0.009830 0.211269 N -4.555791 -0.888146 -1.696943 H -4.699849 -1.711456 -2.274672 C -5.734374 0.039744 -1.671506 H -6.120952 0.206397 -2.653719 H -6.632208 -0.345303 -1.127003 H -5.464484 0.921919 -1.099964 NMA-30water-NPT-pos-1_07127 FINAL SINGLE POINT ENERGY -248.228740506003 Magnitude (Debye) : 3.92991 C -2.686848 -1.990415 -0.821039 H -3.182723 -2.887406 -1.141884 H -2.184821 -2.016596 0.115334 H -2.038440 -1.629243 -1.598225 C -3.638180 -0.837615 -0.694570 O -3.664226 -0.011026 0.211785 N -4.547841 -0.884237 -1.705597 H -4.690423 -1.688642 -2.294259 C -5.734085 0.040333 -1.678480 H -6.096541 0.194035 -2.673341 H -6.626604 -0.311282 -1.110976 H -5.458198 0.932335 -1.110967 NMA-30water-NPT-pos-1_07128 FINAL SINGLE POINT ENERGY -248.229798696277 Magnitude (Debye) : 3.94283 C -2.686405 -1.990162 -0.828346 H -3.194213 -2.886852 -1.121168 H -2.190523 -2.015990 0.128182 H -2.031195 -1.660995 -1.625477 C -3.646300 -0.841915 -0.693205 O -3.669725 -0.012192 0.212128 N -4.540962 -0.879314 -1.713659 H -4.678051 -1.667061 -2.314161 C -5.733692 0.040260 -1.684346 H -6.069604 0.184394 -2.697269 H -6.614344 -0.283440 -1.096429 H -5.450632 0.943194 -1.127164 NMA-30water-NPT-pos-1_07129 FINAL SINGLE POINT ENERGY -248.230539751496 Magnitude (Debye) : 3.97059 C -2.685849 -1.988726 -0.835288 H -3.206541 -2.890119 -1.099070 H -2.191480 -2.021092 0.141974 H -2.020293 -1.695565 -1.653126 C -3.655608 -0.846884 -0.692682 O -3.675120 -0.013385 0.212304 N -4.535237 -0.873243 -1.720928 H -4.662884 -1.649186 -2.336010 C -5.732929 0.039806 -1.689302 H -6.041091 0.177114 -2.722445 H -6.597200 -0.263283 -1.083877 H -5.441862 0.953458 -1.149517 NMA-30water-NPT-pos-1_07130 FINAL SINGLE POINT ENERGY -248.230781118994 Magnitude (Debye) : 4.01374 C -2.684950 -1.986236 -0.841591 H -3.219260 -2.896662 -1.075904 H -2.189506 -2.031003 0.151445 H -2.008696 -1.732938 -1.677736 C -3.665797 -0.852372 -0.693042 O -3.680416 -0.014675 0.212310 N -4.530720 -0.866049 -1.727314 H -4.644973 -1.635611 -2.360190 C -5.731526 0.039213 -1.693714 H -6.011994 0.171604 -2.745074 H -6.577527 -0.251999 -1.073349 H -5.431956 0.962665 -1.178116 NMA-30water-NPT-pos-1_07131 FINAL SINGLE POINT ENERGY -248.230765828682 Magnitude (Debye) : 4.06948 C -2.683612 -1.982992 -0.847083 H -3.231228 -2.904636 -1.051825 H -2.186000 -2.044529 0.152661 H -1.999117 -1.772674 -1.696421 C -3.676541 -0.858191 -0.694258 O -3.685631 -0.016142 0.212132 N -4.527446 -0.857940 -1.732875 H -4.624277 -1.624798 -2.385464 C -5.729234 0.038646 -1.697996 H -5.983615 0.167217 -2.761881 H -6.557731 -0.250275 -1.064562 H -5.421023 0.970929 -1.212179 NMA-30water-NPT-pos-1_07132 FINAL SINGLE POINT ENERGY -248.230802666052 Magnitude (Debye) : 4.13287 C -2.681897 -1.979411 -0.851687 H -3.241060 -2.911641 -1.027076 H -2.181624 -2.060285 0.143807 H -1.993456 -1.813794 -1.707534 C -3.687509 -0.864128 -0.696241 O -3.690791 -0.017880 0.211746 N -4.525414 -0.849239 -1.737781 H -4.600861 -1.613974 -2.409545 C -5.725876 0.038191 -1.702493 H -5.957652 0.163368 -2.771069 H -6.539640 -0.258101 -1.057280 H -5.409281 0.978797 -1.250184 NMA-30water-NPT-pos-1_07133 FINAL SINGLE POINT ENERGY -248.230926485175 Magnitude (Debye) : 4.19864 C -2.680013 -1.975926 -0.855394 H -3.247666 -2.915594 -1.002147 H -2.176216 -2.076828 0.125392 H -1.992528 -1.854872 -1.711005 C -3.698375 -0.869956 -0.698848 O -3.695940 -0.019981 0.211120 N -4.524580 -0.840294 -1.742234 H -4.575078 -1.600439 -2.430171 C -5.721391 0.037852 -1.707388 H -5.936086 0.159590 -2.772806 H -6.524007 -0.274636 -1.051700 H -5.397129 0.986962 -1.290103 NMA-30water-NPT-pos-1_07134 FINAL SINGLE POINT ENERGY -248.230670449564 Magnitude (Debye) : 4.26223 C -2.678281 -1.972906 -0.858245 H -3.250624 -2.915355 -0.977778 H -2.168801 -2.092798 0.100151 H -1.995999 -1.894218 -1.708411 C -3.708826 -0.875448 -0.701905 O -3.701127 -0.022534 0.210223 N -4.524842 -0.831401 -1.746405 H -4.547598 -1.582554 -2.446023 C -5.715842 0.037585 -1.712657 H -5.920984 0.155553 -2.769248 H -6.510415 -0.298204 -1.048592 H -5.385208 0.995938 -1.329684 NMA-30water-NPT-pos-1_07135 FINAL SINGLE POINT ENERGY -248.229561061165 Magnitude (Debye) : 4.31979 C -2.677084 -1.970592 -0.860318 H -3.250343 -2.911022 -0.954844 H -2.157753 -2.107037 0.072555 H -2.002540 -1.930131 -1.702774 C -3.718570 -0.880392 -0.705221 O -3.706403 -0.025608 0.209032 N -4.526040 -0.822766 -1.750385 H -4.519293 -1.560189 -2.457216 C -5.709391 0.037330 -1.718105 H -5.914242 0.151033 -2.764033 H -6.497669 -0.326487 -1.049070 H -5.374403 1.005772 -1.366732 NMA-30water-NPT-pos-1_07136 FINAL SINGLE POINT ENERGY -248.227841162040 Magnitude (Debye) : 4.36807 C -2.676793 -1.969078 -0.861687 H -3.248001 -2.903918 -0.934176 H -2.141253 -2.118609 0.047683 H -2.010275 -1.961120 -1.697948 C -3.727339 -0.884606 -0.708618 O -3.711810 -0.029250 0.207541 N -4.527960 -0.814501 -1.754174 H -4.491061 -1.534693 -2.465363 C -5.702254 0.037051 -1.723470 H -5.917266 0.145840 -2.761126 H -6.484434 -0.356857 -1.054130 H -5.365783 1.015946 -1.399320 NMA-30water-NPT-pos-1_07137 FINAL SINGLE POINT ENERGY -248.226348453488 Magnitude (Debye) : 4.40413 C -2.677645 -1.968332 -0.862380 H -3.245287 -2.896294 -0.916380 H -2.118159 -2.126666 0.029441 H -2.017555 -1.986062 -1.697554 C -3.734905 -0.887948 -0.711948 O -3.717378 -0.033476 0.205774 N -4.530350 -0.806652 -1.757704 H -4.463644 -1.508409 -2.473172 C -5.694683 0.036763 -1.728581 H -5.930621 0.139716 -2.763199 H -6.469806 -0.386775 -1.064208 H -5.360463 1.025519 -1.425926 NMA-30water-NPT-pos-1_07138 FINAL SINGLE POINT ENERGY -248.225730200693 Magnitude (Debye) : 4.42619 C -2.679624 -1.968269 -0.862352 H -3.243951 -2.890735 -0.901704 H -2.088954 -2.130252 0.018931 H -2.023808 -2.004204 -1.703726 C -3.741087 -0.890326 -0.715107 O -3.723123 -0.038269 0.203788 N -4.532928 -0.799258 -1.760902 H -4.437552 -1.483730 -2.483526 C -5.686972 0.036536 -1.733482 H -5.953715 0.132293 -2.770312 H -6.453665 -0.414120 -1.078926 H -5.359421 1.033451 -1.445500 NMA-30water-NPT-pos-1_07139 FINAL SINGLE POINT ENERGY -248.225660881675 Magnitude (Debye) : 4.43341 C -2.682443 -1.968831 -0.861526 H -3.245235 -2.889339 -0.890006 H -2.056056 -2.128302 0.014220 H -2.029968 -2.015080 -1.716372 C -3.745762 -0.891707 -0.718045 O -3.729050 -0.043580 0.201675 N -4.535394 -0.792428 -1.763775 H -4.413170 -1.461984 -2.498229 C -5.679468 0.036471 -1.738449 H -5.984690 0.123187 -2.779887 H -6.436764 -0.437416 -1.097055 H -5.363326 1.038974 -1.457480 NMA-30water-NPT-pos-1_07140 FINAL SINGLE POINT ENERGY -248.225554946057 Magnitude (Debye) : 4.42601 C -2.685667 -1.970024 -0.859874 H -3.249399 -2.892946 -0.880825 H -2.023145 -2.119929 0.011643 H -2.038112 -2.018470 -1.733454 C -3.748869 -0.892119 -0.720766 O -3.735157 -0.049331 0.199556 N -4.537430 -0.786370 -1.766468 H -4.390990 -1.442822 -2.517137 C -5.672571 0.036672 -1.743876 H -6.020689 0.112196 -2.788022 H -6.420585 -0.455918 -1.116661 H -5.372420 1.041852 -1.461761 NMA-30water-NPT-pos-1_07141 FINAL SINGLE POINT ENERGY -248.225412567974 Magnitude (Debye) : 4.40594 C -2.688894 -1.971917 -0.857453 H -3.255587 -2.900831 -0.873515 H -1.994030 -2.104754 0.007509 H -2.050597 -2.014451 -1.752007 C -3.750406 -0.891652 -0.723327 O -3.741442 -0.055420 0.197575 N -4.538727 -0.781363 -1.769241 H -4.371706 -1.424598 -2.538342 C -5.666701 0.037206 -1.750132 H -6.058392 0.099466 -2.791149 H -6.407005 -0.469546 -1.135419 H -5.386500 1.042447 -1.458639 NMA-30water-NPT-pos-1_07142 FINAL SINGLE POINT ENERGY -248.225821194135 Magnitude (Debye) : 4.37628 C -2.691877 -1.974594 -0.854410 H -3.262139 -2.911056 -0.867381 H -1.971699 -2.083053 -0.000756 H -2.069236 -2.003472 -1.769220 C -3.750423 -0.890447 -0.725817 O -3.747902 -0.061726 0.195880 N -4.539018 -0.777661 -1.772395 H -4.356048 -1.405427 -2.559244 C -5.662265 0.038088 -1.757441 H -6.094618 0.085532 -2.787200 H -6.397786 -0.478659 -1.151041 H -5.404985 1.041550 -1.448755 NMA-30water-NPT-pos-1_07143 FINAL SINGLE POINT ENERGY -248.227259720970 Magnitude (Debye) : 4.34096 C -2.694562 -1.978082 -0.850947 H -3.267153 -2.921253 -0.861757 H -1.957740 -2.055709 -0.014122 H -2.094824 -1.986367 -1.783170 C -3.749019 -0.888691 -0.728354 O -3.754538 -0.068123 0.194618 N -4.538128 -0.775410 -1.776171 H -4.344507 -1.384136 -2.577719 C -5.659616 0.039267 -1.765808 H -6.126811 0.071255 -2.776108 H -6.394006 -0.483741 -1.161751 H -5.427050 1.040015 -1.433069 NMA-30water-NPT-pos-1_07144 FINAL SINGLE POINT ENERGY -248.229429344130 Magnitude (Debye) : 4.30371 C -2.697075 -1.982307 -0.847300 H -3.269027 -2.929427 -0.856053 H -1.952066 -2.024042 -0.031852 H -2.127009 -1.964300 -1.793183 C -3.746326 -0.886591 -0.731055 O -3.761345 -0.074482 0.193919 N -4.536005 -0.774607 -1.780691 H -4.337092 -1.360759 -2.592914 C -5.659011 0.040641 -1.774986 H -6.153409 0.057682 -2.759841 H -6.395664 -0.485131 -1.166633 H -5.451759 1.038349 -1.412867 NMA-30water-NPT-pos-1_07145 FINAL SINGLE POINT ENERGY -248.231218414276 Magnitude (Debye) : 4.26743 C -2.699677 -1.987079 -0.843720 H -3.266819 -2.934510 -0.849759 H -1.952863 -1.989574 -0.051643 H -2.164399 -1.938655 -1.799884 C -3.742508 -0.884357 -0.734027 O -3.768310 -0.080688 0.193889 N -4.532726 -0.775084 -1.785932 H -4.333242 -1.336567 -2.605534 C -5.660567 0.042077 -1.784484 H -6.174041 0.045874 -2.742098 H -6.401639 -0.482960 -1.165756 H -5.478133 1.036453 -1.389789 NMA-30water-NPT-pos-1_07146 FINAL SINGLE POINT ENERGY -248.231625631095 Magnitude (Debye) : 4.23435 C -2.702701 -1.992100 -0.840454 H -3.260422 -2.936636 -0.842449 H -1.956909 -1.953760 -0.070120 H -2.204865 -1.910912 -1.804937 C -3.737758 -0.882182 -0.737347 O -3.775410 -0.086648 0.194602 N -4.528481 -0.776551 -1.791744 H -4.331920 -1.313721 -2.617601 C -5.664249 0.043437 -1.793637 H -6.189482 0.036740 -2.727638 H -6.410047 -0.477313 -1.160046 H -5.505155 1.033700 -1.365795 NMA-30water-NPT-pos-1_07147 FINAL SINGLE POINT ENERGY -248.230782229363 Magnitude (Debye) : 4.20629 C -2.706433 -1.997005 -0.837709 H -3.250548 -2.937156 -0.833771 H -1.960490 -1.917791 -0.083867 H -2.245977 -1.882554 -1.810442 C -3.732298 -0.880219 -0.741047 O -3.782614 -0.092300 0.196094 N -4.523543 -0.778652 -1.797909 H -4.331909 -1.294567 -2.631596 C -5.669887 0.044592 -1.801736 H -6.201174 0.030905 -2.721083 H -6.418799 -0.468464 -1.151017 H -5.531732 1.029313 -1.343030 NMA-30water-NPT-pos-1_07148 FINAL SINGLE POINT ENERGY -248.229533817500 Magnitude (Debye) : 4.18471 C -2.710978 -2.001381 -0.835606 H -3.238527 -2.938340 -0.823442 H -1.960858 -1.882614 -0.090877 H -2.285484 -1.855074 -1.818079 C -3.726385 -0.878572 -0.745102 O -3.789883 -0.097618 0.198356 N -4.518209 -0.781055 -1.804249 H -4.332211 -1.280743 -2.649108 C -5.677257 0.045422 -1.808214 H -6.210311 0.028690 -2.725298 H -6.426119 -0.457071 -1.140464 H -5.556683 1.022837 -1.323579 NMA-30water-NPT-pos-1_07149 FINAL SINGLE POINT ENERGY -248.228218406066 Magnitude (Debye) : 4.17031 C -2.716176 -2.004807 -0.834151 H -3.225883 -2.942696 -0.811250 H -1.957438 -1.849213 -0.091604 H -2.321647 -1.830055 -1.828339 C -3.720306 -0.877286 -0.749430 O -3.797175 -0.102617 0.201334 N -4.512767 -0.783515 -1.810711 H -4.332356 -1.272554 -2.669693 C -5.686154 0.045798 -1.812801 H -6.216976 0.030151 -2.740114 H -6.430922 -0.444246 -1.130153 H -5.578785 1.014507 -1.309189 NMA-30water-NPT-pos-1_07150 FINAL SINGLE POINT ENERGY -248.226560497997 Magnitude (Debye) : 4.16281 C -2.721654 -2.006915 -0.833270 H -3.213743 -2.951908 -0.797080 H -1.951814 -1.818862 -0.088724 H -2.353317 -1.809224 -1.840308 C -3.714369 -0.876345 -0.753894 O -3.804451 -0.107343 0.204925 N -4.507473 -0.785879 -1.817376 H -4.332398 -1.269056 -2.690846 C -5.696416 0.045585 -1.815566 H -6.220039 0.035124 -2.762338 H -6.432997 -0.431521 -1.121542 H -5.596855 1.005372 -1.301035 NMA-30water-NPT-pos-1_07151 FINAL SINGLE POINT ENERGY -248.224547749622 Magnitude (Debye) : 4.16107 C -2.726997 -2.007481 -0.832874 H -3.202386 -2.965858 -0.780977 H -1.946577 -1.793031 -0.085823 H -2.379767 -1.794363 -1.852129 C -3.708895 -0.875682 -0.758317 O -3.811675 -0.111874 0.208985 N -4.502557 -0.788053 -1.824384 H -4.332649 -1.268748 -2.709144 C -5.707867 0.044648 -1.816835 H -6.217892 0.043234 -2.787077 H -6.433025 -0.420717 -1.115534 H -5.609861 0.997145 -1.299598 NMA-30water-NPT-pos-1_07152 FINAL SINGLE POINT ENERGY -248.222771021732 Magnitude (Debye) : 4.16356 C -2.731876 -2.006493 -0.832898 H -3.191237 -2.982374 -0.763209 H -1.944021 -1.773047 -0.086019 H -2.400491 -1.787071 -1.861807 C -3.704202 -0.875191 -0.762501 O -3.818817 -0.116305 0.213340 N -4.498226 -0.789947 -1.831819 H -4.333373 -1.270327 -2.721691 C -5.720249 0.042877 -1.817059 H -6.209361 0.053882 -2.809443 H -6.432421 -0.413718 -1.112356 H -5.617034 0.991784 -1.304699 NMA-30water-NPT-pos-1_07153 FINAL SINGLE POINT ENERGY -248.222089542236 Magnitude (Debye) : 4.16886 C -2.736099 -2.004129 -0.833299 H -3.179344 -2.997957 -0.744269 H -1.945338 -1.759750 -0.091157 H -2.415085 -1.788488 -1.867917 C -3.700590 -0.874741 -0.766260 O -3.825845 -0.120735 0.217804 N -4.494663 -0.791448 -1.839644 H -4.334603 -1.273173 -2.727118 C -5.733194 0.040214 -1.816679 H -6.194264 0.066292 -2.825799 H -6.432989 -0.412171 -1.111631 H -5.617991 0.990856 -1.315693 NMA-30water-NPT-pos-1_07154 FINAL SINGLE POINT ENERGY -248.222791925131 Magnitude (Debye) : 4.17606 C -2.739595 -2.000682 -0.834056 H -3.165986 -3.009014 -0.724783 H -1.950300 -1.753282 -0.101512 H -2.423225 -1.799101 -1.870014 C -3.698321 -0.874201 -0.769439 O -3.832729 -0.125257 0.222195 N -4.492023 -0.792406 -1.847666 H -4.336096 -1.277523 -2.725954 C -5.746238 0.036676 -1.816021 H -6.173553 0.079580 -2.834432 H -6.436425 -0.417135 -1.112686 H -5.612842 0.994875 -1.331732 NMA-30water-NPT-pos-1_07155 FINAL SINGLE POINT ENERGY -248.224390636601 Magnitude (Debye) : 4.18484 C -2.742385 -1.996476 -0.835165 H -3.151091 -3.012939 -0.705370 H -1.957240 -1.753017 -0.115809 H -2.424717 -1.818686 -1.868722 C -3.697607 -0.873452 -0.771940 O -3.839439 -0.129948 0.226358 N -4.490421 -0.792647 -1.855559 H -4.337399 -1.284385 -2.720397 C -5.758870 0.032360 -1.815219 H -6.149193 0.092853 -2.835791 H -6.443779 -0.428768 -1.115017 H -5.602267 1.002888 -1.351954 NMA-30water-NPT-pos-1_07156 FINAL SINGLE POINT ENERGY -248.226024685441 Magnitude (Debye) : 4.19505 C -2.744556 -1.991794 -0.836647 H -3.135383 -3.008750 -0.686488 H -1.963310 -1.757621 -0.131506 H -2.419564 -1.846380 -1.865511 C -3.698593 -0.872411 -0.773728 O -3.845944 -0.134861 0.230176 N -4.489933 -0.791998 -1.862927 H -4.338023 -1.295151 -2.713463 C -5.770594 0.027411 -1.814203 H -6.123874 0.105317 -2.832364 H -6.455098 -0.446197 -1.118668 H -5.587514 1.012611 -1.375455 NMA-30water-NPT-pos-1_07157 FINAL SINGLE POINT ENERGY -248.227219752442 Magnitude (Debye) : 4.20570 C -2.746209 -1.986829 -0.838548 H -3.120330 -2.997325 -0.668309 H -1.965158 -1.765302 -0.145464 H -2.408068 -1.880851 -1.862193 C -3.701349 -0.871040 -0.774838 O -3.852222 -0.140025 0.233572 N -4.490582 -0.790343 -1.869420 H -4.337704 -1.310890 -2.707588 C -5.780980 0.021978 -1.812755 H -6.100555 0.116335 -2.828030 H -6.469441 -0.467656 -1.124297 H -5.570266 1.021081 -1.401116 NMA-30water-NPT-pos-1_07158 FINAL SINGLE POINT ENERGY -248.228160892519 Magnitude (Debye) : 4.21417 C -2.747375 -1.981640 -0.840914 H -3.107940 -2.981225 -0.650646 H -1.960117 -1.774232 -0.155062 H -2.390959 -1.920493 -1.860182 C -3.705864 -0.869348 -0.775357 O -3.858264 -0.145442 0.236518 N -4.492341 -0.787680 -1.874842 H -4.336638 -1.331566 -2.703306 C -5.789719 0.016171 -1.810664 H -6.081870 0.125403 -2.826717 H -6.485260 -0.490881 -1.132867 H -5.552415 1.025531 -1.427464 NMA-30water-NPT-pos-1_07159 FINAL SINGLE POINT ENERGY -248.229052894016 Magnitude (Debye) : 4.21673 C -2.747921 -1.976169 -0.843754 H -3.100396 -2.964019 -0.632971 H -1.947519 -1.782987 -0.159349 H -2.369517 -1.963559 -1.859834 C -3.712042 -0.867391 -0.775415 O -3.864080 -0.151089 0.239019 N -4.495134 -0.784138 -1.879186 H -4.335519 -1.355729 -2.698984 C -5.796644 0.010051 -1.807899 H -6.069579 0.132015 -2.830679 H -6.500917 -0.513602 -1.145180 H -5.535790 1.024125 -1.452661 NMA-30water-NPT-pos-1_07160 FINAL SINGLE POINT ENERGY -248.229802136160 Magnitude (Debye) : 4.21020 C -2.747545 -1.970325 -0.847020 H -3.099527 -2.949044 -0.614618 H -1.929217 -1.790711 -0.159437 H -2.345600 -2.008176 -1.860223 C -3.719714 -0.865261 -0.775163 O -3.869700 -0.156923 0.241112 N -4.498858 -0.779950 -1.882572 H -4.335344 -1.380965 -2.691829 C -5.801732 0.003637 -1.804722 H -6.064334 0.135529 -2.839419 H -6.515140 -0.533966 -1.161504 H -5.521935 1.016395 -1.474651 NMA-30water-NPT-pos-1_07161 FINAL SINGLE POINT ENERGY -248.230304352066 Magnitude (Debye) : 4.19357 C -2.745874 -1.964117 -0.850602 H -3.106250 -2.937947 -0.595135 H -1.908855 -1.796968 -0.157808 H -2.321462 -2.052353 -1.859554 C -3.728641 -0.863074 -0.774753 O -3.875171 -0.162885 0.242853 N -4.503398 -0.775378 -1.885145 H -4.337098 -1.404764 -2.679341 C -5.805068 -0.003088 -1.801638 H -6.065848 0.135209 -2.850091 H -6.527268 -0.550803 -1.181372 H -5.511951 1.003332 -1.491362 NMA-30water-NPT-pos-1_07162 FINAL SINGLE POINT ENERGY -248.230664798397 Magnitude (Debye) : 4.16856 C -2.742626 -1.957736 -0.854339 H -3.120236 -2.929904 -0.574636 H -1.890464 -1.801473 -0.157122 H -2.299412 -2.094064 -1.855958 C -3.738529 -0.860958 -0.774330 O -3.880543 -0.168904 0.244313 N -4.508635 -0.770653 -1.886998 H -4.341505 -1.425334 -2.660367 C -5.806797 -0.010175 -1.799250 H -6.073248 0.130456 -2.858982 H -6.537322 -0.563730 -1.203592 H -5.506445 0.987181 -1.500920 NMA-30water-NPT-pos-1_07163 FINAL SINGLE POINT ENERGY -248.231178236115 Magnitude (Debye) : 4.13922 C -2.737717 -1.951511 -0.858028 H -3.140014 -2.922112 -0.553860 H -1.877272 -1.803930 -0.159289 H -2.281427 -2.131439 -1.848279 C -3.749044 -0.859047 -0.774022 O -3.885868 -0.174903 0.245573 N -4.514455 -0.765936 -1.888137 H -4.348891 -1.442097 -2.635505 C -5.807096 -0.017685 -1.798103 H -6.085392 0.121062 -2.862991 H -6.545896 -0.573102 -1.226408 H -5.505600 0.970880 -1.501873 NMA-30water-NPT-pos-1_07164 FINAL SINGLE POINT ENERGY -248.232036736890 Magnitude (Debye) : 4.11078 C -2.731301 -1.945789 -0.861444 H -3.163408 -2.911161 -0.533920 H -1.871018 -1.803962 -0.165003 H -2.268825 -2.163017 -1.836583 C -3.759825 -0.857471 -0.773934 O -3.891191 -0.180805 0.246725 N -4.520744 -0.761301 -1.888482 H -4.359180 -1.455848 -2.606977 C -5.806160 -0.025653 -1.798568 H -6.101071 0.107365 -2.860517 H -6.553899 -0.579817 -1.247791 H -5.509398 0.957166 -1.493420 NMA-30water-NPT-pos-1_07165 FINAL SINGLE POINT ENERGY -248.233110908343 Magnitude (Debye) : 4.08837 C -2.723764 -1.940822 -0.864367 H -3.188063 -2.894354 -0.515918 H -1.871691 -1.801107 -0.173609 H -2.262080 -2.187964 -1.822348 C -3.770505 -0.856345 -0.774142 O -3.896550 -0.186538 0.247862 N -4.527389 -0.756755 -1.887914 H -4.371993 -1.468499 -2.578041 C -5.804198 -0.034029 -1.800763 H -6.119172 0.090277 -2.851792 H -6.562147 -0.584989 -1.265802 H -5.517890 0.947551 -1.475650 NMA-30water-NPT-pos-1_07166 FINAL SINGLE POINT ENERGY -248.233859015547 Magnitude (Debye) : 4.07525 C -2.715674 -1.936698 -0.866613 H -3.211867 -2.870475 -0.500634 H -1.877543 -1.794826 -0.183196 H -2.260790 -2.206200 -1.808322 C -3.780720 -0.855756 -0.774681 O -3.901973 -0.192038 0.249069 N -4.534260 -0.752294 -1.886346 H -4.386858 -1.482263 -2.551938 C -5.801454 -0.042652 -1.804525 H -6.138790 0.071192 -2.838808 H -6.570928 -0.589600 -1.278946 H -5.531349 0.941676 -1.449712 NMA-30water-NPT-pos-1_07167 FINAL SINGLE POINT ENERGY -248.233709542660 Magnitude (Debye) : 4.07132 C -2.707713 -1.933338 -0.868066 H -3.233250 -2.840040 -0.488323 H -1.885450 -1.784549 -0.190958 H -2.263869 -2.218335 -1.797977 C -3.790135 -0.855748 -0.775532 O -3.907484 -0.197262 0.250415 N -4.541205 -0.747984 -1.883808 H -4.403470 -1.498433 -2.530675 C -5.798238 -0.051272 -1.809427 H -6.159318 0.051794 -2.824865 H -6.579726 -0.594265 -1.286419 H -5.550146 0.937469 -1.417783 NMA-30water-NPT-pos-1_07168 FINAL SINGLE POINT ENERGY -248.232566099392 Magnitude (Debye) : 4.07266 C -2.700542 -1.930523 -0.868698 H -3.251362 -2.805217 -0.478633 H -1.891818 -1.769795 -0.193989 H -2.269976 -2.225352 -1.794508 C -3.798453 -0.856316 -0.776618 O -3.913103 -0.202184 0.251936 N -4.548042 -0.744024 -1.880494 H -4.421799 -1.516466 -2.514371 C -5.794957 -0.059602 -1.814876 H -6.180374 0.033784 -2.813653 H -6.587298 -0.599234 -1.288168 H -5.574440 0.932035 -1.382787 NMA-30water-NPT-pos-1_07169 FINAL SINGLE POINT ENERGY -248.230890913634 Magnitude (Debye) : 4.07369 C -2.694626 -1.927943 -0.868578 H -3.266125 -2.769489 -0.470633 H -1.893989 -1.750407 -0.190487 H -2.278091 -2.228108 -1.799576 C -3.805435 -0.857404 -0.777803 O -3.918852 -0.206800 0.253636 N -4.554581 -0.740731 -1.876729 H -4.441954 -1.534132 -2.501620 C -5.792123 -0.067378 -1.820267 H -6.201524 0.018584 -2.807978 H -6.592054 -0.604578 -1.284792 H -5.603887 0.922746 -1.347911 NMA-30water-NPT-pos-1_07170 FINAL SINGLE POINT ENERGY -248.229135077882 Magnitude (Debye) : 4.06962 C -2.690101 -1.925252 -0.867834 H -3.278054 -2.737015 -0.462990 H -1.891497 -1.726831 -0.180813 H -2.287896 -2.226932 -1.812438 C -3.810901 -0.858911 -0.778911 O -3.924750 -0.211125 0.255488 N -4.560649 -0.738444 -1.872880 H -4.463919 -1.548645 -2.490530 C -5.790324 -0.074395 -1.825132 H -6.221919 0.007127 -2.808666 H -6.592572 -0.610435 -1.277351 H -5.637541 0.908056 -1.316094 NMA-30water-NPT-pos-1_07171 FINAL SINGLE POINT ENERGY -248.227437714246 Magnitude (Debye) : 4.05828 C -2.686806 -1.922129 -0.866608 H -3.287792 -2.711681 -0.454358 H -1.886181 -1.700239 -0.167544 H -2.299705 -2.221595 -1.830118 C -3.814731 -0.860706 -0.779742 O -3.930808 -0.215183 0.257436 N -4.566099 -0.737433 -1.869266 H -4.487361 -1.557905 -2.479696 C -5.790162 -0.080536 -1.829209 H -6.240155 -0.000207 -2.814360 H -6.588016 -0.617177 -1.267163 H -5.673926 0.887918 -1.289596 NMA-30water-NPT-pos-1_07172 FINAL SINGLE POINT ENERGY -248.226006087305 Magnitude (Debye) : 4.04046 C -2.684459 -1.918337 -0.865005 H -3.295430 -2.696037 -0.443902 H -1.881085 -1.672328 -0.154420 H -2.314021 -2.211673 -1.848541 C -3.816869 -0.862653 -0.780103 O -3.937027 -0.219000 0.259419 N -4.570826 -0.737823 -1.866105 H -4.511582 -1.561295 -2.468721 C -5.792156 -0.085783 -1.832414 H -6.254566 -0.003523 -2.822291 H -6.578379 -0.625480 -1.255612 H -5.711231 0.863860 -1.269710 NMA-30water-NPT-pos-1_07173 FINAL SINGLE POINT ENERGY -248.225125365751 Magnitude (Debye) : 4.01908 C -2.682858 -1.913776 -0.863058 H -3.300022 -2.690625 -0.431694 H -1.879049 -1.644913 -0.145008 H -2.331087 -2.196965 -1.863884 C -3.817326 -0.864627 -0.779839 O -3.943394 -0.222599 0.261375 N -4.574767 -0.739571 -1.863491 H -4.535621 -1.559951 -2.458343 C -5.796655 -0.090228 -1.834775 H -6.263740 -0.003282 -2.829470 H -6.564525 -0.636283 -1.243978 H -5.747549 0.838789 -1.256625 NMA-30water-NPT-pos-1_07174 FINAL SINGLE POINT ENERGY -248.225073726170 Magnitude (Debye) : 3.99792 C -2.681969 -1.908479 -0.860726 H -3.299686 -2.694076 -0.418717 H -1.881764 -1.619535 -0.141768 H -2.350623 -2.177753 -1.873562 C -3.816188 -0.866532 -0.778846 O -3.949890 -0.225991 0.263259 N -4.577903 -0.742475 -1.861403 H -4.558413 -1.556486 -2.450193 C -5.803782 -0.094061 -1.836362 H -6.266966 -0.000157 -2.833665 H -6.548036 -0.650628 -1.233324 H -5.781135 0.816497 -1.249505 NMA-30water-NPT-pos-1_07175 FINAL SINGLE POINT ENERGY -248.225948199624 Magnitude (Debye) : 3.98024 C -2.681917 -1.902579 -0.857925 H -3.292269 -2.703863 -0.406461 H -1.889358 -1.597178 -0.145643 H -2.371781 -2.154859 -1.876711 C -3.813619 -0.868304 -0.777085 O -3.956487 -0.229174 0.265045 N -4.580254 -0.746238 -1.859743 H -4.578962 -1.554131 -2.446167 C -5.813422 -0.097533 -1.837219 H -6.264455 0.005084 -2.833971 H -6.530916 -0.669406 -1.224459 H -5.810619 0.800799 -1.246854 NMA-30water-NPT-pos-1_07176 FINAL SINGLE POINT ENERGY -248.227606396969 Magnitude (Debye) : 3.96736 C -2.682917 -1.896254 -0.854568 H -3.276109 -2.717205 -0.396403 H -1.900338 -1.578107 -0.155975 H -2.393235 -2.129546 -1.874268 C -3.809864 -0.869907 -0.774576 O -3.963156 -0.232133 0.266729 N -4.581873 -0.750563 -1.858410 H -4.596448 -1.555356 -2.447463 C -5.825258 -0.100895 -1.837296 H -6.257347 0.011695 -2.831010 H -6.515190 -0.693025 -1.218004 H -5.835116 0.794388 -1.247153 NMA-30water-NPT-pos-1_07177 FINAL SINGLE POINT ENERGY -248.229473868628 Magnitude (Debye) : 3.95796 C -2.685205 -1.889699 -0.850604 H -3.250544 -2.731760 -0.389597 H -1.911765 -1.561819 -0.170674 H -2.413398 -2.103340 -1.868678 C -3.805241 -0.871326 -0.771385 O -3.969873 -0.234844 0.268323 N -4.582852 -0.755254 -1.857368 H -4.610218 -1.560661 -2.453742 C -5.838846 -0.104333 -1.836408 H -6.247509 0.019029 -2.826766 H -6.502542 -0.721116 -1.214508 H -5.854234 0.797831 -1.249509 NMA-30water-NPT-pos-1_07178 FINAL SINGLE POINT ENERGY -248.230939134072 Magnitude (Debye) : 3.94823 C -2.688963 -1.883112 -0.846061 H -3.216077 -2.746036 -0.386460 H -1.919815 -1.547171 -0.186744 H -2.430705 -2.077761 -1.863160 C -3.800139 -0.872560 -0.767607 O -3.976626 -0.237273 0.269854 N -4.583320 -0.760235 -1.856661 H -4.619737 -1.568438 -2.463058 C -5.853692 -0.107943 -1.834265 H -6.237121 0.026561 -2.823956 H -6.494116 -0.752426 -1.214533 H -5.868002 0.809277 -1.253900 NMA-30water-NPT-pos-1_07179 FINAL SINGLE POINT ENERGY -248.231933168029 Magnitude (Debye) : 3.93405 C -2.694214 -1.876662 -0.841054 H -3.174254 -2.759554 -0.386719 H -1.920885 -1.532814 -0.201285 H -2.443943 -2.054024 -1.860559 C -3.794993 -0.873612 -0.763354 O -3.983414 -0.239382 0.271353 N -4.583437 -0.765500 -1.856367 H -4.624577 -1.576008 -2.472672 C -5.869318 -0.111751 -1.830592 H -6.228103 0.033815 -2.824903 H -6.490518 -0.784968 -1.218613 H -5.876809 0.825105 -1.260863 NMA-30water-NPT-pos-1_07180 FINAL SINGLE POINT ENERGY -248.232684927909 Magnitude (Debye) : 3.91308 C -2.700704 -1.870448 -0.835768 H -3.127349 -2.772773 -0.389497 H -1.913075 -1.517853 -0.212749 H -2.452518 -2.032830 -1.862154 C -3.790252 -0.874481 -0.758741 O -3.990237 -0.241127 0.272854 N -4.583369 -0.771024 -1.856521 H -4.624499 -1.580984 -2.480128 C -5.885295 -0.115744 -1.825291 H -6.221622 0.040203 -2.830316 H -6.491960 -0.816404 -1.227095 H -5.881336 0.841088 -1.270899 NMA-30water-NPT-pos-1_07181 FINAL SINGLE POINT ENERGY -248.232980632312 Magnitude (Debye) : 3.88604 C -2.707862 -1.864484 -0.830418 H -3.077887 -2.786713 -0.393579 H -1.897211 -1.502349 -0.221619 H -2.456535 -2.014345 -1.867132 C -3.786348 -0.875161 -0.753879 O -3.997093 -0.242460 0.274397 N -4.583265 -0.776705 -1.857070 H -4.619512 -1.582213 -2.484040 C -5.901241 -0.119910 -1.818532 H -6.217958 0.044930 -2.838767 H -6.498428 -0.844505 -1.239944 H -5.882476 0.853495 -1.283988 NMA-30water-NPT-pos-1_07182 FINAL SINGLE POINT ENERGY -248.232309258851 Magnitude (Debye) : 3.85674 C -2.714888 -1.858737 -0.825215 H -3.028154 -2.802235 -0.397809 H -1.876544 -1.487240 -0.229917 H -2.456682 -1.998375 -1.873075 C -3.783664 -0.875646 -0.748877 O -4.003969 -0.243332 0.276025 N -4.583251 -0.782352 -1.857847 H -4.609896 -1.580129 -2.484436 C -5.916800 -0.124260 -1.810731 H -6.216796 0.047071 -2.847277 H -6.509826 -0.867538 -1.256622 H -5.881231 0.859827 -1.299370 NMA-30water-NPT-pos-1_07183 FINAL SINGLE POINT ENERGY -248.230698946493 Magnitude (Debye) : 3.83117 C -2.720936 -1.853218 -0.820333 H -2.979898 -2.819250 -0.401488 H -1.855381 -1.473762 -0.239984 H -2.453984 -1.984602 -1.877086 C -3.782523 -0.875938 -0.743847 O -4.010851 -0.243692 0.277788 N -4.583427 -0.787699 -1.858583 H -4.596143 -1.576590 -2.482667 C -5.931620 -0.128855 -1.802445 H -6.217650 0.045788 -2.852580 H -6.526036 -0.884511 -1.276062 H -5.878600 0.859185 -1.315548 NMA-30water-NPT-pos-1_07184 FINAL SINGLE POINT ENERGY -248.228697279478 Magnitude (Debye) : 3.81571 C -2.725277 -1.848039 -0.815890 H -2.934353 -2.836339 -0.404525 H -1.837635 -1.462866 -0.253458 H -2.449540 -1.972757 -1.876887 C -3.783168 -0.876054 -0.738892 O -4.017725 -0.243493 0.279741 N -4.583879 -0.792457 -1.858960 H -4.578860 -1.574188 -2.480866 C -5.945364 -0.133818 -1.794253 H -6.220167 0.040565 -2.852281 H -6.546932 -0.895234 -1.296763 H -5.875476 0.852331 -1.330438 NMA-30water-NPT-pos-1_07185 FINAL SINGLE POINT ENERGY -248.227123449550 Magnitude (Debye) : 3.81475 C -2.727396 -1.843398 -0.811945 H -2.892495 -2.851131 -0.407250 H -1.825893 -1.454881 -0.270799 H -2.444311 -1.962717 -1.871518 C -3.785756 -0.876030 -0.734106 O -4.024584 -0.242698 0.281942 N -4.584692 -0.796406 -1.858691 H -4.558689 -1.575051 -2.480955 C -5.957725 -0.139341 -1.786666 H -6.224248 0.031359 -2.845548 H -6.572316 -0.900205 -1.316964 H -5.872570 0.841429 -1.341657 NMA-30water-NPT-pos-1_07186 FINAL SINGLE POINT ENERGY -248.226387824130 Magnitude (Debye) : 3.82864 C -2.727032 -1.839503 -0.808511 H -2.855269 -2.861184 -0.410051 H -1.820976 -1.449396 -0.291224 H -2.438991 -1.954525 -1.861601 C -3.790355 -0.875934 -0.729567 O -4.031436 -0.241281 0.284434 N -4.585954 -0.799482 -1.857606 H -4.536327 -1.579609 -2.483610 C -5.968460 -0.145650 -1.780047 H -6.230050 0.018644 -2.833333 H -6.601786 -0.900345 -1.334879 H -5.870393 0.829365 -1.346932 NMA-30water-NPT-pos-1_07187 FINAL SINGLE POINT ENERGY -248.226369264132 Magnitude (Debye) : 3.85353 C -2.724202 -1.836504 -0.805573 H -2.823657 -2.864854 -0.413041 H -1.821814 -1.445261 -0.312846 H -2.433946 -1.948374 -1.849254 C -3.796942 -0.875857 -0.725322 O -4.038301 -0.239235 0.287243 N -4.587751 -0.801801 -1.855686 H -4.512645 -1.586198 -2.487878 C -5.977412 -0.152950 -1.774561 H -6.237928 0.003372 -2.818199 H -6.634558 -0.896660 -1.348929 H -5.869320 0.818671 -1.344629 NMA-30water-NPT-pos-1_07188 FINAL SINGLE POINT ENERGY -248.226749899871 Magnitude (Debye) : 3.88329 C -2.719185 -1.834436 -0.803117 H -2.798586 -2.861835 -0.415883 H -1.825626 -1.440686 -0.332973 H -2.429254 -1.944539 -1.837625 C -3.805399 -0.875913 -0.721386 O -4.045209 -0.236571 0.290369 N -4.590154 -0.803602 -1.853021 H -4.488765 -1.591861 -2.491788 C -5.984511 -0.161345 -1.770162 H -6.248305 -0.013166 -2.803703 H -6.669302 -0.889946 -1.357929 H -5.869720 0.810420 -1.334241 NMA-30water-NPT-pos-1_07189 FINAL SINGLE POINT ENERGY -248.227472233152 Magnitude (Debye) : 3.91201 C -2.712447 -1.833200 -0.801163 H -2.780790 -2.853313 -0.417761 H -1.828604 -1.433551 -0.348645 H -2.424841 -1.943268 -1.830016 C -3.815516 -0.876219 -0.717738 O -4.052187 -0.233321 0.293779 N -4.593221 -0.805141 -1.849730 H -4.465976 -1.593698 -2.493417 C -5.989778 -0.170798 -1.766647 H -6.261460 -0.029578 -2.793295 H -6.704101 -0.880686 -1.361189 H -5.872016 0.803756 -1.316587 NMA-30water-NPT-pos-1_07190 FINAL SINGLE POINT ENERGY -248.228797845088 Magnitude (Debye) : 3.93581 C -2.704503 -1.832553 -0.799779 H -2.770681 -2.841735 -0.417468 H -1.827291 -1.422019 -0.357475 H -2.420692 -1.944652 -1.828706 C -3.826996 -0.876884 -0.714321 O -4.059253 -0.229535 0.297416 N -4.596988 -0.806608 -1.845892 H -4.445500 -1.589930 -2.491753 C -5.993316 -0.181140 -1.763776 H -6.277240 -0.044654 -2.788971 H -6.736591 -0.869166 -1.358534 H -5.876633 0.796399 -1.293612 NMA-30water-NPT-pos-1_07191 FINAL SINGLE POINT ENERGY -248.230750536636 Magnitude (Debye) : 3.95366 C -2.695741 -1.832110 -0.799073 H -2.768262 -2.830167 -0.413658 H -1.820254 -1.405345 -0.358519 H -2.417015 -1.948533 -1.833987 C -3.839469 -0.877991 -0.711049 O -4.066411 -0.225280 0.301202 N -4.601478 -0.808089 -1.841513 H -4.428259 -1.580402 -2.487107 C -5.995311 -0.192125 -1.761392 H -6.294853 -0.057587 -2.790372 H -6.764294 -0.855732 -1.350235 H -5.883829 0.785746 -1.267865 NMA-30water-NPT-pos-1_07192 FINAL SINGLE POINT ENERGY -248.232636817909 Magnitude (Debye) : 3.96775 C -2.686346 -1.831418 -0.799144 H -2.773093 -2.821208 -0.405246 H -1.808927 -1.384385 -0.352660 H -2.414236 -1.954501 -1.843999 C -3.852524 -0.879586 -0.707817 O -4.073650 -0.220640 0.305052 N -4.606712 -0.809570 -1.836523 H -4.414694 -1.566568 -2.481134 C -5.996013 -0.203490 -1.759460 H -6.312920 -0.068032 -2.794977 H -6.785030 -0.841060 -1.336898 H -5.893558 0.769899 -1.241933 NMA-30water-NPT-pos-1_07193 FINAL SINGLE POINT ENERGY -248.233855837018 Magnitude (Debye) : 3.98255 C -2.676356 -1.830079 -0.800022 H -2.784277 -2.815841 -0.391887 H -1.796844 -1.361342 -0.342156 H -2.412809 -1.961993 -1.855497 C -3.865734 -0.881678 -0.704507 O -4.080955 -0.215710 0.308880 N -4.612705 -0.810966 -1.830801 H -4.404739 -1.551006 -2.476433 C -5.995704 -0.214996 -1.758027 H -6.329786 -0.076013 -2.799249 H -6.797293 -0.826325 -1.319324 H -5.905409 0.748286 -1.217976 NMA-30water-NPT-pos-1_07194 FINAL SINGLE POINT ENERGY -248.234299900263 Magnitude (Debye) : 4.00334 C -2.665820 -1.827865 -0.801622 H -2.800461 -2.812869 -0.374266 H -1.787976 -1.338949 -0.329747 H -2.413003 -1.970444 -1.865036 C -3.878688 -0.884240 -0.701005 O -4.088308 -0.210595 0.312600 N -4.619461 -0.812201 -1.824241 H -4.397995 -1.536432 -2.475704 C -5.994662 -0.226456 -1.757153 H -6.343937 -0.081789 -2.799949 H -6.800506 -0.813237 -1.298381 H -5.918642 0.721861 -1.197442 NMA-30water-NPT-pos-1_07195 FINAL SINGLE POINT ENERGY -248.234203981009 Magnitude (Debye) : 4.03329 C -2.654912 -1.824741 -0.803742 H -2.819890 -2.809435 -0.353971 H -1.785306 -1.319629 -0.317854 H -2.414762 -1.979400 -1.869996 C -3.891016 -0.887208 -0.697203 O -4.095697 -0.205410 0.316136 N -4.626944 -0.813287 -1.816833 H -4.394106 -1.524442 -2.480585 C -5.993143 -0.237743 -1.756851 H -6.354352 -0.085726 -2.795071 H -6.795081 -0.803918 -1.274913 H -5.932291 0.692966 -1.180944 NMA-30water-NPT-pos-1_07196 FINAL SINGLE POINT ENERGY -248.233763636516 Magnitude (Debye) : 4.07170 C -2.643975 -1.820807 -0.806086 H -2.840572 -2.802262 -0.333024 H -1.790105 -1.304945 -0.308115 H -2.417682 -1.988588 -1.869204 C -3.902407 -0.890490 -0.693012 O -4.103121 -0.200266 0.319414 N -4.635059 -0.814382 -1.808718 H -4.393098 -1.514743 -2.490806 C -5.991371 -0.248789 -1.757057 H -6.360713 -0.088216 -2.784288 H -6.782246 -0.800630 -1.249718 H -5.945320 0.664898 -1.168319 NMA-30water-NPT-pos-1_07197 FINAL SINGLE POINT ENERGY -248.232896367530 Magnitude (Debye) : 4.11426 C -2.633509 -1.816213 -0.808318 H -2.860529 -2.788842 -0.313325 H -1.801728 -1.295304 -0.301161 H -2.421066 -1.997938 -1.863149 C -3.912615 -0.893973 -0.688376 O -4.110583 -0.195275 0.322371 N -4.643640 -0.815756 -1.800176 H -4.395388 -1.505482 -2.504304 C -5.989539 -0.259564 -1.757586 H -6.363502 -0.089608 -2.769050 H -6.763664 -0.805364 -1.223623 H -5.956793 0.641159 -1.158913 NMA-30water-NPT-pos-1_07198 FINAL SINGLE POINT ENERGY -248.231572799467 Magnitude (Debye) : 4.15511 C -2.624117 -1.811105 -0.810115 H -2.878068 -2.768145 -0.296213 H -1.817719 -1.289867 -0.296550 H -2.424042 -2.007566 -1.853810 C -3.921458 -0.897530 -0.683280 O -4.118093 -0.190535 0.324951 N -4.652472 -0.817705 -1.791542 H -4.401439 -1.494401 -2.518210 C -5.987822 -0.270041 -1.758102 H -6.363947 -0.090185 -2.752326 H -6.740959 -0.819381 -1.197629 H -5.966036 0.624507 -1.152048 NMA-30water-NPT-pos-1_07199 FINAL SINGLE POINT ENERGY -248.229950965373 Magnitude (Debye) : 4.18908 C -2.616440 -1.805584 -0.811230 H -2.892002 -2.740880 -0.282202 H -1.834228 -1.286671 -0.292891 H -2.425721 -2.017692 -1.844062 C -3.928807 -0.901028 -0.677762 O -4.125652 -0.186128 0.327116 N -4.661310 -0.820463 -1.783114 H -4.411353 -1.479956 -2.529999 C -5.986385 -0.280169 -1.758122 H -6.363749 -0.090190 -2.737880 H -6.715364 -0.842834 -1.173043 H -5.972725 0.616138 -1.147481 NMA-30water-NPT-pos-1_07200 FINAL SINGLE POINT ENERGY -248.228435399559 Magnitude (Debye) : 4.21324 C -2.611045 -1.799681 -0.811541 H -2.901797 -2.709445 -0.270864 H -1.846928 -1.283145 -0.288328 H -2.425398 -2.028480 -1.836666 C -3.934587 -0.904342 -0.671919 O -4.133256 -0.182118 0.328853 N -4.669903 -0.824154 -1.775087 H -4.424618 -1.461915 -2.538308 C -5.985409 -0.289842 -1.757110 H -6.364559 -0.089984 -2.729006 H -6.687669 -0.874631 -1.151467 H -5.976914 0.615394 -1.145584 NMA-30water-NPT-pos-1_07201 FINAL SINGLE POINT ENERGY -248.227286993023 Magnitude (Debye) : 4.22753 C -2.608297 -1.793316 -0.811070 H -2.907589 -2.677597 -0.260869 H -1.852450 -1.277072 -0.281475 H -2.422724 -2.039816 -1.833127 C -3.938766 -0.907361 -0.665911 O -4.140889 -0.178547 0.330176 N -4.678010 -0.828783 -1.767524 H -4.440072 -1.441459 -2.543304 C -5.985110 -0.298909 -1.754634 H -6.367345 -0.090263 -2.727084 H -6.658464 -0.912610 -1.134587 H -5.978989 0.620143 -1.147110 NMA-30water-NPT-pos-1_07202 FINAL SINGLE POINT ENERGY -248.226334671178 Magnitude (Debye) : 4.23500 C -2.608248 -1.786286 -0.809929 H -2.910004 -2.649709 -0.250313 H -1.849794 -1.267626 -0.272406 H -2.417798 -2.051138 -1.833024 C -3.941354 -0.909991 -0.659947 O -4.148526 -0.175438 0.331129 N -4.685406 -0.834252 -1.760362 H -4.456040 -1.420869 -2.546585 C -5.985729 -0.307195 -1.750500 H -6.372021 -0.092185 -2.730893 H -6.628501 -0.953947 -1.123828 H -5.979592 0.627550 -1.152746 NMA-30water-NPT-pos-1_07203 FINAL SINGLE POINT ENERGY -248.225373525149 Magnitude (Debye) : 4.24113 C -2.610651 -1.778335 -0.808224 H -2.909737 -2.629536 -0.237410 H -1.840679 -1.255701 -0.262910 H -2.411141 -2.061481 -1.834249 C -3.942404 -0.912153 -0.654261 O -4.156130 -0.172803 0.331778 N -4.691889 -0.840413 -1.753468 H -4.470662 -1.402838 -2.550532 C -5.987495 -0.314543 -1.744764 H -6.377632 -0.097205 -2.737229 H -6.598958 -0.995656 -1.120019 H -5.979521 0.634876 -1.162695 NMA-30water-NPT-pos-1_07204 FINAL SINGLE POINT ENERGY -248.224493640916 Magnitude (Debye) : 4.25173 C -2.615087 -1.769305 -0.805968 H -2.907051 -2.618842 -0.221408 H -1.828582 -1.243276 -0.255738 H -2.403570 -2.069709 -1.833952 C -3.942013 -0.913782 -0.649082 O -4.163661 -0.170640 0.332199 N -4.697278 -0.847128 -1.746726 H -4.482353 -1.389493 -2.557094 C -5.990570 -0.320866 -1.737670 H -6.382908 -0.106693 -2.742343 H -6.571515 -1.035041 -1.123181 H -5.979636 0.640072 -1.176453 NMA-30water-NPT-pos-1_07205 FINAL SINGLE POINT ENERGY -248.224009100192 Magnitude (Debye) : 4.27050 C -2.621126 -1.759251 -0.803045 H -2.901546 -2.616714 -0.203132 H -1.817253 -1.232393 -0.253474 H -2.396031 -2.074823 -1.829621 C -3.940324 -0.914812 -0.644603 O -4.171075 -0.168946 0.332461 N -4.701410 -0.854326 -1.740139 H -4.490214 -1.381589 -2.566538 C -5.995002 -0.326179 -1.729555 H -6.386798 -0.121572 -2.743256 H -6.548245 -1.070029 -1.132481 H -5.980765 0.642136 -1.192773 NMA-30water-NPT-pos-1_07206 FINAL SINGLE POINT ENERGY -248.224027820737 Magnitude (Debye) : 4.29706 C -2.628399 -1.748443 -0.799243 H -2.892444 -2.620089 -0.184692 H -1.809614 -1.224400 -0.257721 H -2.389438 -2.076184 -1.819851 C -3.937530 -0.915176 -0.640960 O -4.178332 -0.167714 0.332616 N -4.704160 -0.862011 -1.733855 H -4.494140 -1.378414 -2.577077 C -6.000717 -0.330622 -1.720778 H -6.388788 -0.142115 -2.738532 H -6.531366 -1.099344 -1.146330 H -5.983635 0.641241 -1.209791 NMA-30water-NPT-pos-1_07207 FINAL SINGLE POINT ENERGY -248.224500764892 Magnitude (Debye) : 4.32768 C -2.636612 -1.737278 -0.794325 H -2.879121 -2.625068 -0.168590 H -1.807170 -1.219593 -0.268773 H -2.384549 -2.073632 -1.804722 C -3.933867 -0.914800 -0.638219 O -4.185400 -0.166935 0.332690 N -4.705475 -0.870214 -1.728105 H -4.494582 -1.378465 -2.585726 C -6.007519 -0.334443 -1.711668 H -6.389001 -0.167902 -2.728536 H -6.522904 -1.122500 -1.162610 H -5.988815 0.638588 -1.225289 NMA-30water-NPT-pos-1_07208 FINAL SINGLE POINT ENERGY -248.225370839287 Magnitude (Debye) : 4.35688 C -2.645530 -1.726181 -0.788103 H -2.861498 -2.628147 -0.156831 H -1.809800 -1.217137 -0.285594 H -2.381889 -2.067502 -1.785815 C -3.929606 -0.913608 -0.636380 O -4.192254 -0.166592 0.332691 N -4.705398 -0.878936 -1.723096 H -4.492177 -1.380303 -2.589691 C -6.015115 -0.337966 -1.702473 H -6.388140 -0.197909 -2.715318 H -6.524344 -1.139620 -1.178971 H -5.996677 0.635956 -1.237091 NMA-30water-NPT-pos-1_07209 FINAL SINGLE POINT ENERGY -248.226542989883 Magnitude (Debye) : 4.37902 C -2.654970 -1.715542 -0.780489 H -2.840159 -2.626985 -0.150396 H -1.815798 -1.215168 -0.306022 H -2.381741 -2.058553 -1.765903 C -3.925041 -0.911524 -0.635392 O -4.198870 -0.166662 0.332621 N -4.704082 -0.888108 -1.718927 H -4.487464 -1.383134 -2.587461 C -6.023156 -0.341533 -1.693336 H -6.387284 -0.230675 -2.702106 H -6.536323 -1.151116 -1.193164 H -6.007394 0.634956 -1.243543 NMA-30water-NPT-pos-1_07210 FINAL SINGLE POINT ENERGY -248.227891776617 Magnitude (Debye) : 4.38973 C -2.664770 -1.705674 -0.771527 H -2.816251 -2.620747 -0.149047 H -1.822283 -1.211132 -0.327230 H -2.384225 -2.047762 -1.748270 C -3.920481 -0.908487 -0.635161 O -4.205232 -0.167107 0.332488 N -4.701782 -0.897589 -1.715547 H -4.480737 -1.387017 -2.579308 C -6.031296 -0.345433 -1.684311 H -6.387531 -0.264555 -2.692302 H -6.558442 -1.157320 -1.203348 H -6.020949 0.636232 -1.243923 NMA-30water-NPT-pos-1_07211 FINAL SINGLE POINT ENERGY -248.229274658496 Magnitude (Debye) : 4.38704 C -2.674729 -1.696780 -0.761407 H -2.791275 -2.610184 -0.151357 H -1.826172 -1.202440 -0.346474 H -2.389457 -2.036017 -1.735731 C -3.916238 -0.904451 -0.635570 O -4.211324 -0.167883 0.332309 N -4.698840 -0.907173 -1.712770 H -4.472033 -1.392790 -2.567218 C -6.039259 -0.349866 -1.675437 H -6.389544 -0.297941 -2.688141 H -6.589230 -1.158244 -1.208300 H -6.037139 0.639050 -1.238615 NMA-30water-NPT-pos-1_07212 FINAL SINGLE POINT ENERGY -248.230418763059 Magnitude (Debye) : 4.37198 C -2.684505 -1.688910 -0.750454 H -2.766808 -2.597473 -0.154919 H -1.825613 -1.187382 -0.361946 H -2.397710 -2.023809 -1.729667 C -3.912608 -0.899393 -0.636484 O -4.217135 -0.168935 0.332117 N -4.695645 -0.916623 -1.710324 H -4.461238 -1.401727 -2.554241 C -6.046884 -0.354943 -1.666817 H -6.393244 -0.329380 -2.689667 H -6.626281 -1.153561 -1.207488 H -6.055548 0.641537 -1.228935 NMA-30water-NPT-pos-1_07213 FINAL SINGLE POINT ENERGY -248.230942072854 Magnitude (Debye) : 4.34790 C -2.693568 -1.681945 -0.739086 H -2.744217 -2.585678 -0.156807 H -1.821084 -1.165839 -0.373230 H -2.409439 -2.011132 -1.729558 C -3.909853 -0.893318 -0.637750 O -4.222663 -0.170196 0.331959 N -4.692588 -0.925722 -1.707955 H -4.448361 -1.414916 -2.543253 C -6.054133 -0.360720 -1.658652 H -6.397882 -0.357583 -2.694731 H -6.666560 -1.142849 -1.200994 H -6.075533 0.641429 -1.216716 NMA-30water-NPT-pos-1_07214 FINAL SINGLE POINT ENERGY -248.230707248366 Magnitude (Debye) : 4.31854 C -2.701259 -1.675658 -0.727745 H -2.724438 -2.577702 -0.154350 H -1.815243 -1.139294 -0.381041 H -2.425113 -1.997660 -1.733289 C -3.908177 -0.886270 -0.639204 O -4.227912 -0.171592 0.331888 N -4.690012 -0.934332 -1.705529 H -4.433884 -1.432539 -2.535588 C -6.061045 -0.367235 -1.651194 H -6.402421 -0.381433 -2.700012 H -6.706825 -1.125959 -1.189342 H -6.096218 0.636887 -1.203845 NMA-30water-NPT-pos-1_07215 FINAL SINGLE POINT ENERGY -248.230012651723 Magnitude (Debye) : 4.28614 C -2.706952 -1.669831 -0.716805 H -2.707928 -2.574971 -0.146015 H -1.811659 -1.110178 -0.386534 H -2.444934 -1.983106 -1.737992 C -3.907709 -0.878340 -0.640674 O -4.232904 -0.173032 0.331965 N -4.688179 -0.942417 -1.703088 H -4.418954 -1.453523 -2.530423 C -6.067686 -0.374517 -1.644674 H -6.405982 -0.400065 -2.702319 H -6.744065 -1.103368 -1.173287 H -6.116544 0.627088 -1.191910 NMA-30water-NPT-pos-1_07216 FINAL SINGLE POINT ENERGY -248.229243027391 Magnitude (Debye) : 4.25072 C -2.710197 -1.664362 -0.706503 H -2.694814 -2.576603 -0.131930 H -1.813382 -1.081047 -0.390701 H -2.468609 -1.967511 -1.740958 C -3.908493 -0.869671 -0.641991 O -4.237681 -0.174415 0.332250 N -4.687274 -0.950029 -1.700794 H -4.405221 -1.475877 -2.525412 C -6.074100 -0.382586 -1.639255 H -6.408148 -0.412959 -2.699557 H -6.775882 -1.076368 -1.153622 H -6.135339 0.612491 -1.181984 NMA-30water-NPT-pos-1_07217 FINAL SINGLE POINT ENERGY -248.228591948581 Magnitude (Debye) : 4.21080 C -2.710797 -1.659265 -0.696923 H -2.685074 -2.579746 -0.113655 H -1.822039 -1.053961 -0.394091 H -2.495259 -1.951380 -1.740328 C -3.910487 -0.860469 -0.643008 O -4.242300 -0.175624 0.332802 N -4.687418 -0.957247 -1.698832 H -4.394400 -1.497470 -2.518023 C -6.080274 -0.391447 -1.634999 H -6.409093 -0.420013 -2.691218 H -6.800738 -1.047065 -1.131051 H -6.151402 0.594792 -1.174562 NMA-30water-NPT-pos-1_07218 FINAL SINGLE POINT ENERGY -248.228036295686 Magnitude (Debye) : 4.16473 C -2.708837 -1.654606 -0.688033 H -2.678618 -2.580808 -0.093415 H -1.837474 -1.030111 -0.396758 H -2.523453 -1.935672 -1.735460 C -3.913578 -0.850995 -0.643620 O -4.246834 -0.176537 0.333692 N -4.688703 -0.964129 -1.697316 H -4.387837 -1.516758 -2.506678 C -6.086136 -0.401076 -1.631856 H -6.409596 -0.421553 -2.678504 H -6.818028 -1.018173 -1.106133 H -6.163585 0.576590 -1.169626 NMA-30water-NPT-pos-1_07219 FINAL SINGLE POINT ENERGY -248.227436452014 Magnitude (Debye) : 4.11232 C -2.704664 -1.650428 -0.679742 H -2.675281 -2.576721 -0.073290 H -1.857757 -1.009618 -0.398327 H -2.551375 -1.921678 -1.726996 C -3.917602 -0.841556 -0.643775 O -4.251364 -0.177030 0.334996 N -4.691205 -0.970674 -1.696238 H -4.386221 -1.533219 -2.491337 C -6.091563 -0.411411 -1.629663 H -6.410936 -0.418280 -2.664119 H -6.827956 -0.992631 -1.079317 H -6.170856 0.560768 -1.166852 NMA-30water-NPT-pos-1_07220 FINAL SINGLE POINT ENERGY -248.226738366063 Magnitude (Debye) : 4.05561 C -2.698831 -1.646714 -0.671950 H -2.674778 -2.565755 -0.054675 H -1.879517 -0.991520 -0.398126 H -2.577044 -1.910833 -1.716596 C -3.922373 -0.832482 -0.643484 O -4.255967 -0.176987 0.336796 N -4.694995 -0.976813 -1.695461 H -4.389489 -1.547481 -2.473524 C -6.096415 -0.422329 -1.628160 H -6.414657 -0.411170 -2.651579 H -6.831215 -0.973114 -1.051075 H -6.172360 0.549660 -1.165919 NMA-30water-NPT-pos-1_07221 FINAL SINGLE POINT ENERGY -248.226260770096 Magnitude (Debye) : 4.00013 C -2.692003 -1.643369 -0.664602 H -2.676707 -2.547846 -0.037990 H -1.898678 -0.974092 -0.395408 H -2.598568 -1.904471 -1.706339 C -3.927698 -0.824098 -0.642807 O -4.260714 -0.176315 0.339169 N -4.700134 -0.982419 -1.694754 H -4.396923 -1.561134 -2.455898 C -6.100587 -0.433634 -1.627050 H -6.422150 -0.401359 -2.643980 H -6.828609 -0.961573 -1.022086 H -6.167489 0.544311 -1.166800 NMA-30water-NPT-pos-1_07222 FINAL SINGLE POINT ENERGY -248.226463080034 Magnitude (Debye) : 3.95332 C -2.684816 -1.640189 -0.657725 H -2.680574 -2.524561 -0.022598 H -1.911640 -0.955613 -0.389689 H -2.614349 -1.903569 -1.697911 C -3.933398 -0.816692 -0.641824 O -4.265657 -0.174953 0.342169 N -4.706647 -0.987355 -1.693868 H -4.407498 -1.576121 -2.441300 C -6.104052 -0.445054 -1.626098 H -6.434155 -0.390085 -2.642561 H -6.820754 -0.958926 -0.993370 H -6.155994 0.544141 -1.169857 NMA-30water-NPT-pos-1_07223 FINAL SINGLE POINT ENERGY -248.227416064187 Magnitude (Debye) : 3.92222 C -2.677753 -1.636827 -0.651436 H -2.685842 -2.498736 -0.006932 H -1.916528 -0.935399 -0.381106 H -2.623190 -1.908545 -1.691897 C -3.939305 -0.810484 -0.640608 O -4.270822 -0.172876 0.345807 N -4.714484 -0.991536 -1.692637 H -4.420377 -1.593788 -2.431498 C -6.106866 -0.456265 -1.625200 H -6.450457 -0.378713 -2.645975 H -6.808003 -0.965025 -0.966267 H -6.138101 0.547213 -1.175691 NMA-30water-NPT-pos-1_07224 FINAL SINGLE POINT ENERGY -248.228723274007 Magnitude (Debye) : 3.91087 C -2.671077 -1.632821 -0.645912 H -2.691986 -2.473661 0.011034 H -1.913749 -0.914432 -0.370559 H -2.624326 -1.919192 -1.687547 C -3.945270 -0.805611 -0.639203 O -4.276204 -0.170096 0.350037 N -4.723488 -0.994999 -1.691050 H -4.435299 -1.614052 -2.426268 C -6.109141 -0.466928 -1.624378 H -6.469972 -0.368755 -2.650884 H -6.790599 -0.978826 -0.942251 H -6.114589 0.550907 -1.184814 NMA-30water-NPT-pos-1_07225 FINAL SINGLE POINT ENERGY -248.230044810361 Magnitude (Debye) : 3.91924 C -2.664866 -1.627717 -0.641299 H -2.698519 -2.451872 0.032927 H -1.905485 -0.895037 -0.359495 H -2.617427 -1.934763 -1.683112 C -3.951167 -0.802123 -0.637605 O -4.281777 -0.166663 0.354747 N -4.733401 -0.997904 -1.689238 H -4.452546 -1.635372 -2.423539 C -6.110997 -0.476733 -1.623711 H -6.491176 -0.361763 -2.653412 H -6.768921 -0.998705 -0.922641 H -6.086780 0.552704 -1.197359 NMA-30water-NPT-pos-1_07226 FINAL SINGLE POINT ENERGY -248.231355900209 Magnitude (Debye) : 3.94383 C -2.659111 -1.621231 -0.637629 H -2.704961 -2.434043 0.059029 H -1.894573 -0.879889 -0.349465 H -2.602617 -1.954157 -1.676513 C -3.956902 -0.799993 -0.635779 O -4.287495 -0.162656 0.359773 N -4.743898 -1.000485 -1.687403 H -4.472515 -1.655543 -2.420479 C -6.112529 -0.485444 -1.623266 H -6.512570 -0.359139 -2.650520 H -6.743697 -1.022773 -0.908324 H -6.056435 0.550811 -1.212904 NMA-30water-NPT-pos-1_07227 FINAL SINGLE POINT ENERGY -248.232662340166 Magnitude (Debye) : 3.97976 C -2.653796 -1.613336 -0.634765 H -2.710802 -2.418770 0.087910 H -1.883513 -0.871028 -0.341735 H -2.580464 -1.976125 -1.665992 C -3.962424 -0.799135 -0.633675 O -4.293303 -0.158178 0.364917 N -4.754629 -1.002972 -1.685723 H -4.495275 -1.672704 -2.414737 C -6.113801 -0.492925 -1.623056 H -6.533048 -0.361944 -2.640807 H -6.716116 -1.049153 -0.899571 H -6.025584 0.544554 -1.230448 NMA-30water-NPT-pos-1_07228 FINAL SINGLE POINT ENERGY -248.233660120594 Magnitude (Debye) : 4.02170 C -2.648953 -1.604232 -0.632440 H -2.715504 -2.403420 0.116948 H -1.873885 -0.869263 -0.337052 H -2.551938 -1.999446 -1.650535 C -3.967729 -0.799426 -0.631252 O -4.299146 -0.153351 0.369967 N -4.765247 -1.005542 -1.684290 H -4.520326 -1.686074 -2.405231 C -6.114850 -0.499156 -1.623023 H -6.552102 -0.370770 -2.624794 H -6.687795 -1.076163 -0.895972 H -5.996335 0.534521 -1.248507 NMA-30water-NPT-pos-1_07229 FINAL SINGLE POINT ENERGY -248.233869834571 Magnitude (Debye) : 4.06512 C -2.644672 -1.594248 -0.630341 H -2.718585 -2.385371 0.143342 H -1.866107 -0.873945 -0.335568 H -2.518332 -2.023056 -1.630011 C -3.972850 -0.800717 -0.628501 O -4.304963 -0.148308 0.374715 N -4.775422 -1.008286 -1.683090 H -4.546597 -1.696259 -2.392397 C -6.115695 -0.504217 -1.623030 H -6.569900 -0.385695 -2.604821 H -6.660639 -1.102400 -0.896495 H -5.970682 0.522445 -1.265303 NMA-30water-NPT-pos-1_07230 FINAL SINGLE POINT ENERGY -248.232950854312 Magnitude (Debye) : 4.10647 C -2.641095 -1.583751 -0.628190 H -2.719721 -2.362919 0.165008 H -1.859442 -0.883030 -0.336852 H -2.481160 -2.046126 -1.605097 C -3.977845 -0.802846 -0.625441 O -4.310696 -0.143191 0.378969 N -4.784845 -1.011209 -1.682014 H -4.572628 -1.705152 -2.377983 C -6.116349 -0.508269 -1.622870 H -6.587195 -0.406327 -2.584560 H -6.636618 -1.126739 -0.899678 H -5.950366 0.510801 -1.279044 NMA-30water-NPT-pos-1_07231 FINAL SINGLE POINT ENERGY -248.231167761914 Magnitude (Debye) : 4.14258 C -2.638391 -1.573092 -0.625800 H -2.718816 -2.335676 0.181095 H -1.852254 -0.893423 -0.340025 H -2.442081 -2.068064 -1.577031 C -3.982781 -0.805640 -0.622118 O -4.316288 -0.138136 0.382558 N -4.793233 -1.014256 -1.680902 H -4.596890 -1.715348 -2.364368 C -6.116850 -0.511504 -1.622313 H -6.604962 -0.431940 -2.568009 H -6.617517 -1.148254 -0.903888 H -5.936811 0.502129 -1.288265 NMA-30water-NPT-pos-1_07232 FINAL SINGLE POINT ENERGY -248.229312196500 Magnitude (Debye) : 4.17128 C -2.636694 -1.562537 -0.623095 H -2.716010 -2.304582 0.192179 H -1.842657 -0.901675 -0.344049 H -2.402829 -2.088436 -1.547283 C -3.987712 -0.808920 -0.618588 O -4.321682 -0.133272 0.385339 N -4.800328 -1.017374 -1.679623 H -4.618172 -1.729066 -2.353460 C -6.117281 -0.514090 -1.621178 H -6.623726 -0.461638 -2.558051 H -6.604707 -1.166114 -0.907611 H -5.931130 0.498229 -1.292154 NMA-30water-NPT-pos-1_07233 FINAL SINGLE POINT ENERGY -248.227880068716 Magnitude (Debye) : 4.19018 C -2.636027 -1.552223 -0.620094 H -2.711632 -2.271672 0.200197 H -1.829511 -0.904942 -0.348125 H -2.365161 -2.106847 -1.517244 C -3.992658 -0.812505 -0.614906 O -4.326823 -0.128709 0.387187 N -4.805897 -1.020573 -1.678142 H -4.635879 -1.747005 -2.345654 C -6.117801 -0.516133 -1.619416 H -6.642885 -0.494438 -2.555228 H -6.598973 -1.179502 -0.909692 H -5.934138 0.499535 -1.290748 NMA-30water-NPT-pos-1_07234 FINAL SINGLE POINT ENERGY -248.226783149278 Magnitude (Debye) : 4.19699 C -2.636237 -1.542123 -0.616876 H -2.706098 -2.239588 0.208068 H -1.813336 -0.901806 -0.352029 H -2.330816 -2.122836 -1.488025 C -3.997603 -0.816218 -0.611112 O -4.331659 -0.124532 0.388006 N -4.809755 -1.023949 -1.676535 H -4.650041 -1.767934 -2.339593 C -6.118637 -0.517689 -1.617116 H -6.660578 -0.529196 -2.557626 H -6.600443 -1.187604 -0.909460 H -5.946303 0.504994 -1.284918 NMA-30water-NPT-pos-1_07235 FINAL SINGLE POINT ENERGY -248.225937004363 Magnitude (Debye) : 4.18993 C -2.636996 -1.532103 -0.613518 H -2.699776 -2.210823 0.218897 H -1.796468 -0.892433 -0.356132 H -2.301451 -2.135863 -1.460417 C -4.002494 -0.819897 -0.607237 O -4.336150 -0.120798 0.387725 N -4.811804 -1.027632 -1.674934 H -4.661068 -1.789351 -2.332913 C -6.120042 -0.518802 -1.614442 H -6.674274 -0.564528 -2.561943 H -6.608612 -1.189699 -0.906727 H -5.967614 0.512475 -1.276147 NMA-30water-NPT-pos-1_07236 FINAL SINGLE POINT ENERGY -248.225685916344 Magnitude (Debye) : 4.16853 C -2.637902 -1.522029 -0.610023 H -2.692860 -2.186832 0.234840 H -1.782300 -0.878043 -0.361106 H -2.278530 -2.145415 -1.434986 C -4.007255 -0.823412 -0.603311 O -4.340280 -0.117535 0.386311 N -4.812068 -1.031712 -1.673444 H -4.669443 -1.808682 -2.323393 C -6.122243 -0.519536 -1.611552 H -6.681650 -0.598872 -2.564923 H -6.622456 -1.185309 -0.901667 H -5.997455 0.519497 -1.266213 NMA-30water-NPT-pos-1_07237 FINAL SINGLE POINT ENERGY -248.226417207694 Magnitude (Debye) : 4.13380 C -2.638590 -1.511867 -0.606266 H -2.685315 -2.167449 0.256166 H -1.774146 -0.860146 -0.367573 H -2.263194 -2.151166 -1.412205 C -4.011800 -0.826673 -0.599376 O -4.344051 -0.114744 0.383773 N -4.810695 -1.036178 -1.672089 H -4.675529 -1.824277 -2.309803 C -6.125392 -0.520002 -1.608545 H -6.681286 -0.630689 -2.564389 H -6.640599 -1.174377 -0.894651 H -6.034565 0.523932 -1.256892 NMA-30water-NPT-pos-1_07238 FINAL SINGLE POINT ENERGY -248.228031978728 Magnitude (Debye) : 4.08826 C -2.638814 -1.501702 -0.602000 H -2.676934 -2.151047 0.281150 H -1.774321 -0.839953 -0.375878 H -2.256127 -2.153120 -1.392576 C -4.016032 -0.829638 -0.595493 O -4.347490 -0.112402 0.380170 N -4.807945 -1.040895 -1.670785 H -4.679509 -1.835955 -2.292270 C -6.129541 -0.520344 -1.605449 H -6.673007 -0.658702 -2.559730 H -6.661502 -1.157402 -0.886085 H -6.077117 0.524537 -1.249723 NMA-30water-NPT-pos-1_07239 FINAL SINGLE POINT ENERGY -248.229907245151 Magnitude (Debye) : 4.03572 C -2.638494 -1.491695 -0.596915 H -2.667441 -2.135309 0.306879 H -1.783670 -0.818050 -0.386030 H -2.257475 -2.151674 -1.376677 C -4.019850 -0.832310 -0.591747 O -4.350635 -0.110459 0.375606 N -4.804150 -1.045611 -1.669351 H -4.681408 -1.845066 -2.272188 C -6.134631 -0.520733 -1.602214 H -6.657934 -0.682106 -2.552002 H -6.683656 -1.135488 -0.876306 H -6.122880 0.521214 -1.245871 NMA-30water-NPT-pos-1_07240 FINAL SINGLE POINT ENERGY -248.231400236310 Magnitude (Debye) : 3.98073 C -2.637709 -1.482031 -0.590741 H -2.656585 -2.118094 0.330359 H -1.801445 -0.794276 -0.397750 H -2.266846 -2.147564 -1.365116 C -4.023149 -0.834731 -0.588240 O -4.353547 -0.108847 0.370233 N -4.799685 -1.050008 -1.667556 H -4.681197 -1.854037 -2.251733 C -6.140511 -0.521345 -1.598731 H -6.638315 -0.700695 -2.543727 H -6.705730 -1.110294 -0.865547 H -6.169436 0.515040 -1.246061 NMA-30water-NPT-pos-1_07241 FINAL SINGLE POINT ENERGY -248.232281881582 Magnitude (Debye) : 3.92760 C -2.636671 -1.472875 -0.583308 H -2.644165 -2.098004 0.349368 H -1.825508 -0.767770 -0.410595 H -2.283403 -2.141675 -1.358384 C -4.025822 -0.836968 -0.585068 O -4.356291 -0.107473 0.364232 N -4.794920 -1.053778 -1.665190 H -4.678946 -1.865330 -2.232999 C -6.146954 -0.522345 -1.594862 H -6.617052 -0.714868 -2.538278 H -6.726647 -1.083868 -0.853972 H -6.214380 0.508025 -1.250611 NMA-30water-NPT-pos-1_07242 FINAL SINGLE POINT ENERGY -248.232776010491 Magnitude (Debye) : 3.87897 C -2.635655 -1.464353 -0.574596 H -2.630021 -2.074611 0.362931 H -1.852881 -0.737274 -0.424142 H -2.306014 -2.134762 -1.356614 C -4.027754 -0.839096 -0.582302 O -4.358932 -0.106226 0.357803 N -4.790178 -1.056724 -1.662147 H -4.674977 -1.880117 -2.217034 C -6.153706 -0.523871 -1.590505 H -6.596958 -0.725412 -2.538724 H -6.745585 -1.058405 -0.841767 H -6.255493 0.502599 -1.259541 NMA-30water-NPT-pos-1_07243 FINAL SINGLE POINT ENERGY -248.233076856742 Magnitude (Debye) : 3.83527 C -2.634912 -1.456520 -0.564749 H -2.614007 -2.048483 0.371518 H -1.880659 -0.701772 -0.438189 H -2.333411 -2.127180 -1.359353 C -4.028835 -0.841183 -0.579970 O -4.361531 -0.104975 0.351145 N -4.785720 -1.058824 -1.658461 H -4.669926 -1.897487 -2.203391 C -6.160547 -0.526022 -1.585678 H -6.579973 -0.733146 -2.546391 H -6.761931 -1.035958 -0.829221 H -6.290855 0.500889 -1.272754 NMA-30water-NPT-pos-1_07244 FINAL SINGLE POINT ENERGY -248.232981217315 Magnitude (Debye) : 3.79536 C -2.634585 -1.449311 -0.554076 H -2.595950 -2.021070 0.377014 H -1.906999 -0.661344 -0.452880 H -2.364280 -2.118762 -1.365456 C -4.028977 -0.843275 -0.578046 O -4.364144 -0.103576 0.344448 N -4.781755 -1.060202 -1.654285 H -4.664635 -1.914859 -2.190544 C -6.167334 -0.528843 -1.580574 H -6.566796 -0.738604 -2.559986 H -6.775226 -1.018178 -0.816779 H -6.318883 0.504001 -1.290168 NMA-30water-NPT-pos-1_07245 FINAL SINGLE POINT ENERGY -248.232199825742 Magnitude (Debye) : 3.75909 C -2.634683 -1.442512 -0.543025 H -2.575613 -1.994407 0.382378 H -1.931594 -0.617741 -0.468627 H -2.397263 -2.108942 -1.373208 C -4.028141 -0.845400 -0.576453 O -4.366828 -0.101891 0.337891 N -4.778455 -1.061050 -1.649824 H -4.659957 -1.929254 -2.176820 C -6.174001 -0.532301 -1.575527 H -6.557162 -0.742032 -2.576015 H -6.785127 -1.006126 -0.805013 H -6.338342 0.511613 -1.311717 NMA-30water-NPT-pos-1_07246 FINAL SINGLE POINT ENERGY -248.230880375971 Magnitude (Debye) : 3.72784 C -2.635123 -1.435800 -0.532102 H -2.552706 -1.970545 0.390778 H -1.955313 -0.574174 -0.485851 H -2.430906 -2.097079 -1.380640 C -4.026350 -0.847556 -0.575080 O -4.369636 -0.099790 0.331634 N -4.775970 -1.061532 -1.645266 H -4.656574 -1.938546 -2.161194 C -6.180509 -0.536284 -1.570913 H -6.550441 -0.743620 -2.590179 H -6.791404 -1.000198 -0.794548 H -6.348383 0.522069 -1.337195 NMA-30water-NPT-pos-1_07247 FINAL SINGLE POINT ENERGY -248.229552780060 Magnitude (Debye) : 3.70427 C -2.635793 -1.428853 -0.521746 H -2.526985 -1.950764 0.404265 H -1.979317 -0.534414 -0.504730 H -2.463632 -2.082819 -1.385945 C -4.023700 -0.849714 -0.573789 O -4.372613 -0.097169 0.325824 N -4.774431 -1.061737 -1.640738 H -4.654899 -1.942195 -2.143681 C -6.186800 -0.540617 -1.567065 H -6.546135 -0.743752 -2.598825 H -6.793968 -1.000168 -0.785927 H -6.348627 0.532922 -1.366051 NMA-30water-NPT-pos-1_07248 FINAL SINGLE POINT ENERGY -248.228569673966 Magnitude (Debye) : 3.69128 C -2.636599 -1.421468 -0.512207 H -2.498489 -1.934960 0.422597 H -2.004299 -0.501743 -0.525100 H -2.493779 -2.066373 -1.387845 C -4.020366 -0.851816 -0.572432 O -4.375794 -0.093954 0.320588 N -4.773943 -1.061657 -1.636293 H -4.655035 -1.941419 -2.125359 C -6.192765 -0.545102 -1.564212 H -6.544120 -0.743137 -2.599859 H -6.792915 -1.005304 -0.779498 H -6.339251 0.541643 -1.397268 NMA-30water-NPT-pos-1_07249 FINAL SINGLE POINT ENERGY -248.227760630616 Magnitude (Debye) : 3.69090 C -2.637469 -1.413608 -0.503501 H -2.467750 -1.921693 0.443163 H -2.030091 -0.478186 -0.546504 H -2.519696 -2.048623 -1.385840 C -4.016597 -0.853770 -0.570858 O -4.379198 -0.090102 0.316031 N -4.774580 -1.061214 -1.631924 H -4.656833 -1.938818 -2.108063 C -6.198236 -0.549560 -1.562460 H -6.544693 -0.742813 -2.593137 H -6.788557 -1.014540 -0.775324 H -6.321024 0.546268 -1.429384 NMA-30water-NPT-pos-1_07250 FINAL SINGLE POINT ENERGY -248.226839048205 Magnitude (Debye) : 3.70324 C -2.638346 -1.405379 -0.495482 H -2.435815 -1.908865 0.462099 H -2.055602 -0.464114 -0.568337 H -2.539888 -2.031061 -1.380260 C -4.012704 -0.855454 -0.568918 O -4.382831 -0.085602 0.312232 N -4.776367 -1.060320 -1.627598 H -4.660002 -1.937441 -2.093783 C -6.202990 -0.553855 -1.561785 H -6.548525 -0.744076 -2.580466 H -6.781399 -1.026617 -0.773144 H -6.295258 0.545830 -1.460624 NMA-30water-NPT-pos-1_07251 FINAL SINGLE POINT ENERGY -248.225742183039 Magnitude (Debye) : 3.72546 C -2.639185 -1.396984 -0.487951 H -2.404030 -1.894511 0.475768 H -2.078943 -0.458161 -0.590007 H -2.553153 -2.015563 -1.372100 C -4.009035 -0.856714 -0.566469 O -4.386671 -0.080465 0.309237 N -4.779259 -1.058965 -1.623314 H -4.664259 -1.939423 -2.083869 C -6.206753 -0.557918 -1.562036 H -6.556512 -0.748328 -2.565205 H -6.772073 -1.040200 -0.772400 H -6.263685 0.540551 -1.489127 NMA-30water-NPT-pos-1_07252 FINAL SINGLE POINT ENERGY -248.224679371029 Magnitude (Debye) : 3.75203 C -2.639953 -1.388674 -0.480760 H -2.373739 -1.877343 0.481857 H -2.097723 -0.457484 -0.611083 H -2.558716 -2.004037 -1.362640 C -4.005951 -0.857379 -0.563386 O -4.390675 -0.074719 0.307052 N -4.783130 -1.057293 -1.619140 H -4.669457 -1.944897 -2.078454 C -6.209240 -0.561753 -1.562989 H -6.569500 -0.756840 -2.551328 H -6.761260 -1.053947 -0.772324 H -6.228304 0.531756 -1.513191 NMA-30water-NPT-pos-1_07253 FINAL SINGLE POINT ENERGY -248.224062515952 Magnitude (Debye) : 3.77647 C -2.640627 -1.380701 -0.473887 H -2.346005 -1.856972 0.479913 H -2.109555 -0.458479 -0.631369 H -2.556310 -1.997988 -1.352922 C -4.003793 -0.857284 -0.559575 O -4.394785 -0.068403 0.305656 N -4.787787 -1.055598 -1.615212 H -4.675582 -1.951987 -2.076490 C -6.210220 -0.565433 -1.564446 H -6.587831 -0.770397 -2.541950 H -6.749619 -1.066569 -0.772059 H -6.191247 0.521511 -1.531508 NMA-30water-NPT-pos-1_07254 FINAL SINGLE POINT ENERGY -248.224104232537 Magnitude (Debye) : 3.79380 C -2.641177 -1.373252 -0.467491 H -2.321388 -1.833944 0.471497 H -2.112755 -0.457970 -0.650833 H -2.546224 -1.998136 -1.343307 C -4.002869 -0.856286 -0.555000 O -4.398948 -0.061559 0.305008 N -4.792997 -1.054248 -1.611690 H -4.682620 -1.957887 -2.076345 C -6.209588 -0.569078 -1.566337 H -6.610843 -0.788954 -2.537922 H -6.737745 -1.076866 -0.770811 H -6.154667 0.512012 -1.543331 NMA-30water-NPT-pos-1_07255 FINAL SINGLE POINT ENERGY -248.224596160836 Magnitude (Debye) : 3.80253 C -2.641547 -1.366367 -0.461923 H -2.299810 -1.809597 0.459992 H -2.107015 -0.454450 -0.669383 H -2.529294 -2.004233 -1.333301 C -4.003420 -0.854296 -0.549698 O -4.403126 -0.054224 0.305071 N -4.798515 -1.053576 -1.608701 H -4.690423 -1.960219 -2.076540 C -6.207407 -0.572822 -1.568746 H -6.636667 -0.811491 -2.537483 H -6.726130 -1.083772 -0.767964 H -6.120673 0.504899 -1.548526 NMA-30water-NPT-pos-1_07256 FINAL SINGLE POINT ENERGY -248.225197192407 Magnitude (Debye) : 3.80390 C -2.641638 -1.359919 -0.457676 H -2.280631 -1.785701 0.449924 H -2.093648 -0.448570 -0.686653 H -2.506842 -2.015172 -1.321775 C -4.005596 -0.851287 -0.543784 O -4.407297 -0.046438 0.305822 N -4.804098 -1.053810 -1.606299 H -4.698613 -1.957962 -2.076250 C -6.203881 -0.576752 -1.571828 H -6.662561 -0.836220 -2.537286 H -6.715141 -1.086392 -0.763169 H -6.091282 0.500770 -1.547507 NMA-30water-NPT-pos-1_07257 FINAL SINGLE POINT ENERGY -248.225913032644 Magnitude (Debye) : 3.80101 C -2.641312 -1.353690 -0.455231 H -2.263070 -1.763811 0.445615 H -2.075200 -0.442548 -0.701985 H -2.480561 -2.029337 -1.307429 C -4.009446 -0.847296 -0.537450 O -4.411453 -0.038235 0.307259 N -4.809519 -1.055033 -1.604442 H -4.706576 -1.951807 -2.075514 C -6.199299 -0.580878 -1.575697 H -6.685606 -0.861043 -2.533960 H -6.705013 -1.084049 -0.756360 H -6.068333 0.499123 -1.541128 NMA-30water-NPT-pos-1_07258 FINAL SINGLE POINT ENERGY -248.227014869513 Magnitude (Debye) : 3.79753 C -2.640395 -1.347496 -0.454868 H -2.246922 -1.744527 0.449477 H -2.054688 -0.438981 -0.714634 H -2.452340 -2.045046 -1.289276 C -4.014908 -0.842421 -0.530934 O -4.415603 -0.029652 0.309393 N -4.814571 -1.057191 -1.603002 H -4.713501 -1.943979 -2.075169 C -6.193969 -0.585127 -1.580338 H -6.703391 -0.884029 -2.525306 H -6.695861 -1.076339 -0.747724 H -6.053345 0.498718 -1.530576 NMA-30water-NPT-pos-1_07259 FINAL SINGLE POINT ENERGY -248.228590816008 Magnitude (Debye) : 3.79686 C -2.638692 -1.341268 -0.456536 H -2.233082 -1.727160 0.461009 H -2.034865 -0.439821 -0.724026 H -2.424068 -2.060929 -1.266967 C -4.021820 -0.836796 -0.524497 O -4.419760 -0.020730 0.312237 N -4.819065 -1.060128 -1.601795 H -4.718496 -1.937513 -2.076495 C -6.188181 -0.589364 -1.585575 H -6.714500 -0.903777 -2.510848 H -6.687704 -1.063194 -0.737637 H -6.047319 0.498122 -1.517281 NMA-30water-NPT-pos-1_07260 FINAL SINGLE POINT ENERGY -248.230296624410 Magnitude (Debye) : 3.80127 C -2.636030 -1.335051 -0.459870 H -2.223387 -1.710117 0.477280 H -2.017710 -0.445801 -0.729956 H -2.397454 -2.076169 -1.240907 C -4.029927 -0.830580 -0.518387 O -4.423934 -0.011516 0.315787 N -4.822823 -1.063673 -1.600627 H -4.720743 -1.935030 -2.080573 C -6.182161 -0.593420 -1.591075 H -6.718774 -0.919642 -2.491954 H -6.680488 -1.044928 -0.726585 H -6.050583 0.496218 -1.502828 NMA-30water-NPT-pos-1_07261 FINAL SINGLE POINT ENERGY -248.231655229029 Magnitude (Debye) : 3.81117 C -2.632340 -1.328950 -0.464317 H -2.219903 -1.691662 0.494443 H -2.004154 -0.456245 -0.732704 H -2.373885 -2.090589 -1.212198 C -4.038901 -0.823926 -0.512814 O -4.428124 -0.002070 0.320006 N -4.825675 -1.067725 -1.599357 H -4.719695 -1.937464 -2.087578 C -6.176064 -0.597112 -1.596375 H -6.717378 -0.931837 -2.471641 H -6.674121 -1.022263 -0.715092 H -6.062706 0.492527 -1.488869 NMA-30water-NPT-pos-1_07262 FINAL SINGLE POINT ENERGY -248.232291267141 Magnitude (Debye) : 3.82497 C -2.627717 -1.323090 -0.469278 H -2.224205 -1.670534 0.509171 H -1.993985 -0.469135 -0.733067 H -2.354366 -2.104575 -1.182426 C -4.048372 -0.816970 -0.507940 O -4.432319 0.007533 0.324820 N -4.827467 -1.072290 -1.597921 H -4.715192 -1.943573 -2.096482 C -6.169978 -0.600266 -1.600946 H -6.712590 -0.941357 -2.454024 H -6.668516 -0.996335 -0.703672 H -6.082537 0.487336 -1.477031 NMA-30water-NPT-pos-1_07263 FINAL SINGLE POINT ENERGY -248.232273210064 Magnitude (Debye) : 3.84008 C -2.622438 -1.317592 -0.474209 H -2.236964 -1.646203 0.519496 H -1.985983 -0.481455 -0.732301 H -2.339532 -2.118837 -1.153335 C -4.057958 -0.809823 -0.503868 O -4.436508 0.017203 0.330121 N -4.828084 -1.077436 -1.596317 H -4.707434 -1.950650 -2.105421 C -6.163982 -0.602750 -1.604303 H -6.707118 -0.949611 -2.443179 H -6.663637 -0.968644 -0.692805 H -6.108334 0.481626 -1.468832 NMA-30water-NPT-pos-1_07264 FINAL SINGLE POINT ENERGY -248.232035794697 Magnitude (Debye) : 3.85423 C -2.616918 -1.312554 -0.478701 H -2.257835 -1.618883 0.525125 H -1.978371 -0.489905 -0.731904 H -2.329732 -2.134042 -1.126457 C -4.067294 -0.802564 -0.500655 O -4.440687 0.026831 0.335775 N -4.827472 -1.083206 -1.594558 H -4.696848 -1.955851 -2.112451 C -6.158220 -0.604508 -1.606143 H -6.702999 -0.957757 -2.441546 H -6.659521 -0.940953 -0.682937 H -6.137962 0.476803 -1.465615 NMA-30water-NPT-pos-1_07265 FINAL SINGLE POINT ENERGY -248.231822479896 Magnitude (Debye) : 3.86661 C -2.611624 -1.308007 -0.482536 H -2.285525 -1.589405 0.527430 H -1.969625 -0.492004 -0.733247 H -2.325131 -2.150417 -1.102796 C -4.076042 -0.795245 -0.498315 O -4.444860 0.036291 0.341641 N -4.825653 -1.089551 -1.592622 H -4.683914 -1.957321 -2.116248 C -6.152949 -0.605587 -1.606447 H -6.700657 -0.966086 -2.448697 H -6.656269 -0.915121 -0.674466 H -6.169101 0.474257 -1.468492 NMA-30water-NPT-pos-1_07266 FINAL SINGLE POINT ENERGY -248.231386535090 Magnitude (Debye) : 3.87875 C -2.606956 -1.303865 -0.485702 H -2.318022 -1.558989 0.529100 H -1.959330 -0.487161 -0.737174 H -2.325780 -2.167498 -1.082685 C -4.083899 -0.787885 -0.496829 O -4.449027 0.045446 0.347572 N -4.822728 -1.096289 -1.590429 H -4.669014 -1.954765 -2.116489 C -6.148515 -0.606107 -1.605465 H -6.698884 -0.973961 -2.461493 H -6.654006 -0.892887 -0.667720 H -6.199438 0.474854 -1.478295 NMA-30water-NPT-pos-1_07267 FINAL SINGLE POINT ENERGY -248.230410725382 Magnitude (Debye) : 3.89484 C -2.603189 -1.299918 -0.488340 H -2.352980 -1.528937 0.533325 H -1.948529 -0.477009 -0.743783 H -2.331623 -2.184168 -1.065844 C -4.090599 -0.780475 -0.496144 O -4.453185 0.054148 0.353423 N -4.818866 -1.103119 -1.587840 H -4.652344 -1.949474 -2.113921 C -6.145256 -0.606194 -1.603601 H -6.695725 -0.980331 -2.475508 H -6.652838 -0.875645 -0.662928 H -6.226797 0.478560 -1.495479 NMA-30water-NPT-pos-1_07268 FINAL SINGLE POINT ENERGY -248.229035080717 Magnitude (Debye) : 3.92080 C -2.600463 -1.295897 -0.490615 H -2.388175 -1.500279 0.542490 H -1.939255 -0.464717 -0.752532 H -2.342443 -2.198955 -1.051602 C -4.095908 -0.772980 -0.496172 O -4.457321 0.062246 0.359052 N -4.814296 -1.109657 -1.584681 H -4.633899 -1.943832 -2.110091 C -6.143407 -0.605932 -1.601277 H -6.689506 -0.984369 -2.486651 H -6.652820 -0.864264 -0.660209 H -6.249239 0.484397 -1.520006 NMA-30water-NPT-pos-1_07269 FINAL SINGLE POINT ENERGY -248.227832815417 Magnitude (Debye) : 3.96171 C -2.598840 -1.291548 -0.492562 H -2.421820 -1.473556 0.556892 H -1.933644 -0.453771 -0.762540 H -2.357822 -2.210458 -1.039163 C -4.099630 -0.765342 -0.496792 O -4.461409 0.069599 0.364322 N -4.809275 -1.115522 -1.580788 H -4.613598 -1.940311 -2.106721 C -6.143046 -0.605351 -1.598848 H -6.679448 -0.985873 -2.492218 H -6.653942 -0.858986 -0.659570 H -6.265148 0.490744 -1.551228 NMA-30water-NPT-pos-1_07270 FINAL SINGLE POINT ENERGY -248.227071319137 Magnitude (Debye) : 4.01865 C -2.598362 -1.286686 -0.494021 H -2.452571 -1.448876 0.574404 H -1.933159 -0.446910 -0.772924 H -2.377114 -2.217718 -1.027842 C -4.101605 -0.757489 -0.497847 O -4.465405 0.076078 0.369104 N -4.804045 -1.120431 -1.576071 H -4.591551 -1.940209 -2.104866 C -6.144070 -0.604447 -1.596566 H -6.665879 -0.985419 -2.491354 H -6.656137 -0.859436 -0.660909 H -6.273329 0.495835 -1.587862 NMA-30water-NPT-pos-1_07271 FINAL SINGLE POINT ENERGY -248.226645989452 Magnitude (Debye) : 4.08657 C -2.599109 -1.281201 -0.494683 H -2.479326 -1.426172 0.591390 H -1.938164 -0.445511 -0.783062 H -2.399493 -2.220448 -1.017239 C -4.101722 -0.749341 -0.499155 O -4.469253 0.081583 0.373276 N -4.798809 -1.124268 -1.570554 H -4.568326 -1.942869 -2.104355 C -6.146219 -0.603209 -1.594563 H -6.650180 -0.984342 -2.485121 H -6.659306 -0.864703 -0.664022 H -6.273108 0.498248 -1.628075 NMA-30water-NPT-pos-1_07272 FINAL SINGLE POINT ENERGY -248.226331320936 Magnitude (Debye) : 4.15520 C -2.601225 -1.275064 -0.494196 H -2.501084 -1.405433 0.604197 H -1.947792 -0.449377 -0.792772 H -2.424033 -2.219087 -1.007292 C -4.099932 -0.740825 -0.500521 O -4.472902 0.086048 0.376738 N -4.793725 -1.127070 -1.564366 H -4.544980 -1.945992 -2.103926 C -6.149121 -0.601645 -1.592862 H -6.634542 -0.984592 -2.476241 H -6.663345 -0.873477 -0.668607 H -6.264396 0.497260 -1.669692 NMA-30water-NPT-pos-1_07273 FINAL SINGLE POINT ENERGY -248.226184318116 Magnitude (Debye) : 4.21248 C -2.604904 -1.268320 -0.492271 H -2.516943 -1.386793 0.610374 H -1.960069 -0.456830 -0.802387 H -2.449819 -2.214670 -0.998235 C -4.096266 -0.731885 -0.501759 O -4.476315 0.089443 0.379416 N -4.788927 -1.128952 -1.557686 H -4.522812 -1.946800 -2.101962 C -6.152359 -0.599806 -1.591420 H -6.621451 -0.988361 -2.468319 H -6.668161 -0.884202 -0.674278 H -6.247702 0.492994 -1.710460 NMA-30water-NPT-pos-1_07274 FINAL SINGLE POINT ENERGY -248.226616616780 Magnitude (Debye) : 4.24877 C -2.610354 -1.261078 -0.488749 H -2.526155 -1.370513 0.609333 H -1.972298 -0.465189 -0.812684 H -2.476042 -2.208533 -0.990453 C -4.090841 -0.722498 -0.502708 O -4.479477 0.091779 0.381272 N -4.784543 -1.130018 -1.550681 H -4.502983 -1.943238 -2.097288 C -6.155550 -0.597820 -1.590214 H -6.612896 -0.997444 -2.464485 H -6.673668 -0.895222 -0.680595 H -6.224074 0.486342 -1.748334 NMA-30water-NPT-pos-1_07275 FINAL SINGLE POINT ENERGY -248.227830787896 Magnitude (Debye) : 4.25982 C -2.617715 -1.253477 -0.483659 H -2.528182 -1.356918 0.602542 H -1.981804 -0.471691 -0.824590 H -2.502059 -2.201918 -0.984292 C -4.083850 -0.712674 -0.503256 O -4.482390 0.093104 0.382314 N -4.780701 -1.130310 -1.543453 H -4.486199 -1.934706 -2.089687 C -6.158407 -0.595908 -1.589341 H -6.609588 -1.012490 -2.465893 H -6.679779 -0.904916 -0.687095 H -6.194979 0.478668 -1.781690 NMA-30water-NPT-pos-1_07276 FINAL SINGLE POINT ENERGY -248.229434353385 Magnitude (Debye) : 4.24791 C -2.626976 -1.245616 -0.477251 H -2.522697 -1.346323 0.593292 H -1.986905 -0.474692 -0.838683 H -2.527416 -2.195602 -0.979876 C -4.075553 -0.702461 -0.503343 O -4.485067 0.093501 0.382597 N -4.777531 -1.129785 -1.536025 H -4.472540 -1.922228 -2.080049 C -6.160764 -0.594377 -1.589055 H -6.610706 -1.032609 -2.471126 H -6.686385 -0.911806 -0.693346 H -6.162173 0.471376 -1.809431 NMA-30water-NPT-pos-1_07277 FINAL SINGLE POINT ENERGY -248.230845946094 Magnitude (Debye) : 4.22086 C -2.637917 -1.237514 -0.469979 H -2.509586 -1.338950 0.585888 H -1.987602 -0.474456 -0.854720 H -2.551808 -2.189708 -0.977010 C -4.066263 -0.691942 -0.502963 O -4.487529 0.093088 0.382225 N -4.775148 -1.128338 -1.528345 H -4.461489 -1.908122 -2.070170 C -6.162541 -0.593552 -1.589696 H -6.614362 -1.055655 -2.477000 H -6.693341 -0.914644 -0.698973 H -6.127573 0.465486 -1.830956 NMA-30water-NPT-pos-1_07278 FINAL SINGLE POINT ENERGY -248.231874130743 Magnitude (Debye) : 4.18890 C -2.650108 -1.229131 -0.462370 H -2.489021 -1.334809 0.584068 H -1.985481 -0.472929 -0.871556 H -2.575034 -2.183777 -0.975191 C -4.056336 -0.681226 -0.502153 O -4.489805 0.092012 0.381342 N -4.773630 -1.125854 -1.520332 H -4.452203 -1.895131 -2.062167 C -6.163688 -0.593691 -1.591572 H -6.618395 -1.078954 -2.480069 H -6.700441 -0.912457 -0.703678 H -6.093151 0.461362 -1.846055 NMA-30water-NPT-pos-1_07279 FINAL SINGLE POINT ENERGY -248.232631406414 Magnitude (Debye) : 4.16069 C -2.662957 -1.220444 -0.454832 H -2.461713 -1.333574 0.589121 H -1.982907 -0.472701 -0.887515 H -2.596955 -2.177064 -0.973728 C -4.046158 -0.670430 -0.500973 O -4.491922 0.090451 0.380123 N -4.772982 -1.122300 -1.511941 H -4.444014 -1.885174 -2.057599 C -6.164132 -0.594923 -1.594865 H -6.621015 -1.100068 -2.477866 H -6.707404 -0.904578 -0.707251 H -6.060862 0.458711 -1.854805 NMA-30water-NPT-pos-1_07280 FINAL SINGLE POINT ENERGY -248.232962708476 Magnitude (Debye) : 4.14017 C -2.675765 -1.211518 -0.447512 H -2.429239 -1.334514 0.599019 H -1.982083 -0.475912 -0.900967 H -2.617471 -2.168900 -0.971914 C -4.036145 -0.659665 -0.499489 O -4.493913 0.088608 0.378760 N -4.773114 -1.117791 -1.503225 H -4.436888 -1.878360 -2.056718 C -6.163776 -0.597235 -1.599584 H -6.621185 -1.117318 -2.469542 H -6.713883 -0.890664 -0.709578 H -6.032568 0.456836 -1.857554 NMA-30water-NPT-pos-1_07281 FINAL SINGLE POINT ENERGY -248.232460506260 Magnitude (Debye) : 4.12611 C -2.687786 -1.202528 -0.440327 H -2.394112 -1.336590 0.609413 H -1.984399 -0.483602 -0.910802 H -2.636519 -2.159006 -0.969195 C -4.026743 -0.649030 -0.497766 O -4.495822 0.086701 0.377452 N -4.773858 -1.112589 -1.494345 H -4.431485 -1.872997 -2.058414 C -6.162505 -0.600474 -1.605548 H -6.618788 -1.130105 -2.456057 H -6.719478 -0.870715 -0.710662 H -6.009928 0.454998 -1.854954 NMA-30water-NPT-pos-1_07282 FINAL SINGLE POINT ENERGY -248.230989560495 Magnitude (Debye) : 4.11414 C -2.698311 -1.193742 -0.433087 H -2.359412 -1.338682 0.615663 H -1.990121 -0.495502 -0.916700 H -2.654075 -2.147654 -0.965288 C -4.018409 -0.638605 -0.495868 O -4.497710 0.084958 0.376399 N -4.775018 -1.107030 -1.485528 H -4.428768 -1.866596 -2.060878 C -6.160212 -0.604383 -1.612397 H -6.614656 -1.139030 -2.440062 H -6.723768 -0.845090 -0.710663 H -5.994270 0.452743 -1.848019 NMA-30water-NPT-pos-1_07283 FINAL SINGLE POINT ENERGY -248.228954961371 Magnitude (Debye) : 4.09991 C -2.706750 -1.185483 -0.425625 H -2.328171 -1.339825 0.614531 H -1.998335 -0.510127 -0.919239 H -2.670164 -2.135669 -0.960209 C -4.011591 -0.628463 -0.493861 O -4.499665 0.083606 0.375803 N -4.776416 -1.101428 -1.476998 H -4.429447 -1.857100 -2.062496 C -6.156820 -0.608621 -1.619629 H -6.610406 -1.145751 -2.425406 H -6.726351 -0.814539 -0.709905 H -5.986460 0.450096 -1.838135 NMA-30water-NPT-pos-1_07284 FINAL SINGLE POINT ENERGY -248.226998631313 Magnitude (Debye) : 4.08150 C -2.712713 -1.178078 -0.417862 H -2.302778 -1.339369 0.605035 H -2.007133 -0.525073 -0.919812 H -2.684846 -2.124277 -0.954225 C -4.006673 -0.618683 -0.491821 O -4.501786 0.082857 0.375868 N -4.777926 -1.096007 -1.468925 H -4.433581 -1.843712 -2.062511 C -6.152317 -0.612827 -1.626696 H -6.607927 -1.152397 -2.416071 H -6.726898 -0.780221 -0.708868 H -5.986806 0.447572 -1.827010 NMA-30water-NPT-pos-1_07285 FINAL SINGLE POINT ENERGY -248.225556258953 Magnitude (Debye) : 4.06025 C -2.716044 -1.171808 -0.409866 H -2.284534 -1.337076 0.588707 H -2.014098 -0.537578 -0.920322 H -2.698195 -2.114817 -0.947723 C -4.003924 -0.609364 -0.489828 O -4.504185 0.082906 0.376793 N -4.779482 -1.090870 -1.461401 H -4.440439 -1.827165 -2.061295 C -6.146803 -0.616693 -1.633141 H -6.608531 -1.160544 -2.414625 H -6.725224 -0.743705 -0.708112 H -5.995032 0.446017 -1.816559 NMA-30water-NPT-pos-1_07286 FINAL SINGLE POINT ENERGY -248.224568429210 Magnitude (Debye) : 4.04050 C -2.716812 -1.166844 -0.401895 H -2.273362 -1.333160 0.569509 H -2.017121 -0.545322 -0.922589 H -2.710255 -2.108388 -0.941056 C -4.003460 -0.600630 -0.487955 O -4.506963 0.083911 0.378765 N -4.781073 -1.086010 -1.454444 H -4.448598 -1.809476 -2.060251 C -6.140533 -0.620026 -1.638725 H -6.612157 -1.170270 -2.420965 H -6.721353 -0.706909 -0.708159 H -6.010318 0.446292 -1.808743 NMA-30water-NPT-pos-1_07287 FINAL SINGLE POINT ENERGY -248.223685044355 Magnitude (Debye) : 4.02796 C -2.715253 -1.163199 -0.394429 H -2.267792 -1.328239 0.553295 H -2.015296 -0.547230 -0.927614 H -2.720986 -2.105541 -0.934389 C -4.005219 -0.592618 -0.486249 O -4.510202 0.085989 0.381934 N -4.782710 -1.081357 -1.448030 H -4.456298 -1.793190 -2.061266 C -6.133890 -0.622736 -1.643444 H -6.617281 -1.180069 -2.432355 H -6.715536 -0.671955 -0.709348 H -6.031385 0.448867 -1.805365 NMA-30water-NPT-pos-1_07288 FINAL SINGLE POINT ENERGY -248.223048337442 Magnitude (Debye) : 4.02881 C -2.711682 -1.160725 -0.388095 H -2.265517 -1.323111 0.546378 H -2.009339 -0.543847 -0.935099 H -2.730218 -2.106153 -0.927611 C -4.008972 -0.585456 -0.484698 O -4.513940 0.089200 0.386397 N -4.784384 -1.076852 -1.442156 H -4.461982 -1.780231 -2.065792 C -6.127311 -0.624758 -1.647449 H -6.621610 -1.187701 -2.444747 H -6.708238 -0.640964 -0.711737 H -6.056612 0.453483 -1.807874 NMA-30water-NPT-pos-1_07289 FINAL SINGLE POINT ENERGY -248.223272657287 Magnitude (Debye) : 4.04708 C -2.706390 -1.159179 -0.383444 H -2.264654 -1.318319 0.553005 H -2.001219 -0.537006 -0.943557 H -2.737633 -2.109519 -0.920349 C -4.014365 -0.579240 -0.483214 O -4.518164 0.093544 0.392173 N -4.786036 -1.072524 -1.436907 H -4.464796 -1.770908 -2.073941 C -6.121202 -0.625974 -1.650931 H -6.623009 -1.191258 -2.454346 H -6.700074 -0.615815 -0.715077 H -6.084135 0.459076 -1.817194 NMA-30water-NPT-pos-1_07290 FINAL SINGLE POINT ENERGY -248.224410511302 Magnitude (Debye) : 4.08317 C -2.699580 -1.158317 -0.380702 H -2.265037 -1.313750 0.572968 H -1.993265 -0.529065 -0.950919 H -2.742802 -2.114624 -0.912077 C -4.020977 -0.574013 -0.481623 O -4.522808 0.098959 0.399192 N -4.787559 -1.068498 -1.432467 H -4.464706 -1.763794 -2.084275 C -6.115888 -0.626197 -1.654049 H -6.620165 -1.189884 -2.458655 H -6.691734 -0.597930 -0.718875 H -6.111965 0.464020 -1.833617 NMA-30water-NPT-pos-1_07291 FINAL SINGLE POINT ENERGY -248.225898835317 Magnitude (Debye) : 4.13369 C -2.691394 -1.157947 -0.379682 H -2.268294 -1.308685 0.601505 H -1.987339 -0.522141 -0.955250 H -2.745257 -2.120452 -0.902290 C -4.028374 -0.569760 -0.479678 O -4.527771 0.105320 0.407304 N -4.788829 -1.064940 -1.429069 H -4.462202 -1.756581 -2.094481 C -6.111591 -0.625202 -1.656886 H -6.612908 -1.184077 -2.456949 H -6.683909 -0.588114 -0.722525 H -6.138125 0.466605 -1.856760 NMA-30water-NPT-pos-1_07292 FINAL SINGLE POINT ENERGY -248.227284809476 Magnitude (Debye) : 4.19246 C -2.682024 -1.157927 -0.379922 H -2.276651 -1.302240 0.631643 H -1.984326 -0.517597 -0.955292 H -2.744582 -2.126234 -0.890678 C -4.036159 -0.566418 -0.477100 O -4.532924 0.112453 0.416293 N -4.789745 -1.061972 -1.426910 H -4.457832 -1.747232 -2.102407 C -6.108423 -0.622767 -1.659437 H -6.602279 -1.175709 -2.450356 H -6.677214 -0.586482 -0.725461 H -6.160808 0.465526 -1.885607 NMA-30water-NPT-pos-1_07293 FINAL SINGLE POINT ENERGY -248.228556800729 Magnitude (Debye) : 4.25204 C -2.671797 -1.158149 -0.380873 H -2.291661 -1.293791 0.656894 H -1.983955 -0.515786 -0.950759 H -2.740488 -2.131588 -0.877232 C -4.043991 -0.563899 -0.473624 O -4.538131 0.120149 0.425909 N -4.790253 -1.059612 -1.426079 H -4.451875 -1.734792 -2.106884 C -6.106394 -0.618723 -1.661613 H -6.590336 -1.167768 -2.441568 H -6.672121 -0.592483 -0.727306 H -6.178532 0.460258 -1.918644 NMA-30water-NPT-pos-1_07294 FINAL SINGLE POINT ENERGY -248.229879911943 Magnitude (Debye) : 4.30543 C -2.661202 -1.158535 -0.382024 H -2.313596 -1.283143 0.672896 H -1.984853 -0.516000 -0.942393 H -2.732866 -2.136537 -0.862279 C -4.051607 -0.562111 -0.469043 O -4.543262 0.128174 0.435893 N -4.790355 -1.057751 -1.426523 H -4.444187 -1.719671 -2.108099 C -6.105441 -0.613010 -1.663277 H -6.579596 -1.163720 -2.434012 H -6.668898 -0.604980 -0.728001 H -6.190262 0.451241 -1.954072 NMA-30water-NPT-pos-1_07295 FINAL SINGLE POINT ENERGY -248.231249553011 Magnitude (Debye) : 4.34772 C -2.650848 -1.159030 -0.382979 H -2.341388 -1.270508 0.678058 H -1.984855 -0.516656 -0.931761 H -2.721790 -2.141410 -0.846425 C -4.058813 -0.560973 -0.463247 O -4.548198 0.136290 0.445998 N -4.790096 -1.056170 -1.428048 H -4.434234 -1.703456 -2.107508 C -6.105493 -0.605751 -1.664341 H -6.572096 -1.166400 -2.430406 H -6.667591 -0.622389 -0.727859 H -6.195495 0.439856 -1.990077 NMA-30water-NPT-pos-1_07296 FINAL SINGLE POINT ENERGY -248.232278330740 Magnitude (Debye) : 4.37713 C -2.641384 -1.159588 -0.383516 H -2.372842 -1.256419 0.673746 H -1.981618 -0.515802 -0.920767 H -2.707497 -2.146660 -0.830455 C -4.065484 -0.560425 -0.456228 O -4.552829 0.144261 0.456001 N -4.789544 -1.054586 -1.430358 H -4.421310 -1.688271 -2.107259 C -6.106524 -0.597303 -1.664864 H -6.568471 -1.176824 -2.431298 H -6.668027 -0.642818 -0.727529 H -6.194279 0.428159 -2.025073 NMA-30water-NPT-pos-1_07297 FINAL SINGLE POINT ENERGY -248.232419491009 Magnitude (Debye) : 4.39485 C -2.633392 -1.160129 -0.383651 H -2.405009 -1.241622 0.664129 H -1.973506 -0.511941 -0.910911 H -2.690337 -2.152626 -0.815189 C -4.071540 -0.560420 -0.448077 O -4.557059 0.151872 0.465705 N -4.788752 -1.052731 -1.433134 H -4.404975 -1.675802 -2.109201 C -6.108562 -0.588240 -1.665076 H -6.567744 -1.193709 -2.434733 H -6.669864 -0.664204 -0.727856 H -6.187148 0.418398 -2.057832 NMA-30water-NPT-pos-1_07298 FINAL SINGLE POINT ENERGY -248.231443068421 Magnitude (Debye) : 4.40352 C -2.627277 -1.160505 -0.383640 H -2.434733 -1.226931 0.655332 H -1.960374 -0.504816 -0.902643 H -2.670728 -2.159320 -0.801345 C -4.076934 -0.560918 -0.438956 O -4.560793 0.158928 0.474931 N -4.787721 -1.050426 -1.436119 H -4.385545 -1.666420 -2.113897 C -6.111624 -0.579233 -1.665304 H -6.568005 -1.214074 -2.437346 H -6.672684 -0.684445 -0.729650 H -6.175000 0.412373 -2.087427 NMA-30water-NPT-pos-1_07299 FINAL SINGLE POINT ENERGY -248.229888434625 Magnitude (Debye) : 4.40567 C -2.623210 -1.160511 -0.383838 H -2.459327 -1.213042 0.653389 H -1.943728 -0.495614 -0.895237 H -2.649139 -2.166311 -0.789417 C -4.081643 -0.561877 -0.429077 O -4.563945 0.165268 0.483525 N -4.786380 -1.047604 -1.439151 H -4.364285 -1.658988 -2.120327 C -6.115648 -0.570895 -1.665881 H -6.567366 -1.234390 -2.435941 H -6.676101 -0.701537 -0.733439 H -6.158962 0.410891 -2.113033 NMA-30water-NPT-pos-1_07300 FINAL SINGLE POINT ENERGY -248.228548905921 Magnitude (Debye) : 4.40246 C -2.621144 -1.159935 -0.384439 H -2.477119 -1.200409 0.661343 H -1.926157 -0.486419 -0.887273 H -2.626097 -2.172758 -0.779610 C -4.085665 -0.563259 -0.418684 O -4.566442 0.170757 0.491352 N -4.784620 -1.044275 -1.442131 H -4.343092 -1.651505 -2.126508 C -6.120465 -0.563669 -1.667081 H -6.564613 -1.251603 -2.428592 H -6.679864 -0.713711 -0.739255 H -6.140286 0.413549 -2.133747 NMA-30water-NPT-pos-1_07301 FINAL SINGLE POINT ENERGY -248.227643305916 Magnitude (Debye) : 4.39397 C -2.620891 -1.158624 -0.385283 H -2.487555 -1.189291 0.677533 H -1.910430 -0.479334 -0.877345 H -2.602217 -2.177577 -0.771860 C -4.089011 -0.565028 -0.408036 O -4.568227 0.175294 0.498313 N -4.782340 -1.040458 -1.444963 H -4.323885 -1.642087 -2.130507 C -6.125797 -0.557781 -1.669093 H -6.559480 -1.263778 -2.415085 H -6.683908 -0.719555 -0.746548 H -6.120307 0.418982 -2.148599 NMA-30water-NPT-pos-1_07302 FINAL SINGLE POINT ENERGY -248.227030417404 Magnitude (Debye) : 4.37940 C -2.622216 -1.156501 -0.385910 H -2.490895 -1.179904 0.696711 H -1.898754 -0.475760 -0.864608 H -2.578224 -2.179694 -0.765931 C -4.091706 -0.567166 -0.397410 O -4.569266 0.178804 0.504347 N -4.779490 -1.036140 -1.447506 H -4.308039 -1.629709 -2.131260 C -6.131278 -0.553260 -1.671996 H -6.552674 -1.270434 -2.396942 H -6.688335 -0.718092 -0.754253 H -6.100406 0.425429 -2.156761 NMA-30water-NPT-pos-1_07303 FINAL SINGLE POINT ENERGY -248.226635255755 Magnitude (Debye) : 4.35786 C -2.624909 -1.153578 -0.385757 H -2.487854 -1.172509 0.712822 H -1.892349 -0.476011 -0.849037 H -2.554947 -2.178300 -0.761553 C -4.093786 -0.569663 -0.387088 O -4.569552 0.181241 0.509444 N -4.776105 -1.031249 -1.449553 H -4.296061 -1.614525 -2.128943 C -6.136494 -0.549971 -1.675732 H -6.545754 -1.272647 -2.377189 H -6.693312 -0.708805 -0.761028 H -6.081934 0.431337 -2.157825 NMA-30water-NPT-pos-1_07304 FINAL SINGLE POINT ENERGY -248.226632690623 Magnitude (Debye) : 4.32981 C -2.628818 -1.149944 -0.384337 H -2.479376 -1.167384 0.721265 H -1.891293 -0.479216 -0.831469 H -2.533291 -2.173055 -0.758551 C -4.095299 -0.572526 -0.377356 O -4.569107 0.182584 0.513637 N -4.772308 -1.025672 -1.450851 H -4.287536 -1.597809 -2.124942 C -6.141031 -0.547678 -1.680097 H -6.540840 -1.272785 -2.359789 H -6.698912 -0.691625 -0.765644 H -6.066115 0.435816 -2.152041 NMA-30water-NPT-pos-1_07305 FINAL SINGLE POINT ENERGY -248.227276590821 Magnitude (Debye) : 4.29842 C -2.633854 -1.145750 -0.381329 H -2.466500 -1.164769 0.719976 H -1.894599 -0.483458 -0.813459 H -2.514177 -2.164176 -0.756926 C -4.096296 -0.575762 -0.368483 O -4.567985 0.182839 0.516999 N -4.768301 -1.019283 -1.451141 H -4.281361 -1.581522 -2.121408 C -6.144549 -0.546124 -1.684780 H -6.540048 -1.273658 -2.348610 H -6.704946 -0.666909 -0.767417 H -6.053936 0.438851 -2.140413 NMA-30water-NPT-pos-1_07306 FINAL SINGLE POINT ENERGY -248.228665172418 Magnitude (Debye) : 4.26952 C -2.639976 -1.141183 -0.376613 H -2.450236 -1.164819 0.709714 H -1.900580 -0.486179 -0.796986 H -2.498469 -2.152399 -0.756890 C -4.096824 -0.579375 -0.360693 O -4.566263 0.182035 0.519633 N -4.764311 -1.011999 -1.450233 H -4.276296 -1.567563 -2.120403 C -6.146846 -0.545145 -1.689444 H -6.544705 -1.277113 -2.346030 H -6.710865 -0.635458 -0.766503 H -6.046055 0.441281 -2.124639 NMA-30water-NPT-pos-1_07307 FINAL SINGLE POINT ENERGY -248.230384906401 Magnitude (Debye) : 4.24953 C -2.647141 -1.136412 -0.370298 H -2.431413 -1.167591 0.693882 H -1.907543 -0.484874 -0.783988 H -2.486904 -2.138807 -0.758840 C -4.096911 -0.583348 -0.354146 O -4.564025 0.180222 0.521657 N -4.760528 -1.003836 -1.448080 H -4.271666 -1.556912 -2.122903 C -6.147889 -0.544741 -1.693830 H -6.554709 -1.282820 -2.351911 H -6.715804 -0.598546 -0.763899 H -6.042754 0.444491 -2.106887 NMA-30water-NPT-pos-1_07308 FINAL SINGLE POINT ENERGY -248.231734044924 Magnitude (Debye) : 4.24264 C -2.655235 -1.131547 -0.362714 H -2.410553 -1.173071 0.677818 H -1.914638 -0.477910 -0.775816 H -2.480037 -2.124551 -0.763276 C -4.096562 -0.587634 -0.348910 O -4.561349 0.177466 0.523192 N -4.757063 -0.994938 -1.444816 H -4.267773 -1.549201 -2.128233 C -6.147787 -0.545026 -1.697792 H -6.568531 -1.288299 -2.363744 H -6.718768 -0.557930 -0.761118 H -6.043963 0.449854 -2.089433 NMA-30water-NPT-pos-1_07309 FINAL SINGLE POINT ENERGY -248.232455654001 Magnitude (Debye) : 4.24927 C -2.664035 -1.126611 -0.354335 H -2.387941 -1.181187 0.667216 H -1.922398 -0.465088 -0.772832 H -2.478223 -2.110555 -0.770659 C -4.095768 -0.592156 -0.344959 O -4.558306 0.173848 0.524356 N -4.753953 -0.985547 -1.440737 H -4.265675 -1.543002 -2.134400 C -6.146713 -0.546083 -1.701275 H -6.583849 -1.290162 -2.377847 H -6.718887 -0.515763 -0.759700 H -6.049325 0.458020 -2.074260 NMA-30water-NPT-pos-1_07310 FINAL SINGLE POINT ENERGY -248.232892955624 Magnitude (Debye) : 4.26640 C -2.673181 -1.121581 -0.345600 H -2.364052 -1.191764 0.665758 H -1.932556 -0.447593 -0.774359 H -2.481617 -2.097278 -0.781236 C -4.094522 -0.596805 -0.342177 O -4.554956 0.169457 0.525265 N -4.751213 -0.975942 -1.436220 H -4.266531 -1.536618 -2.139044 C -6.144837 -0.547825 -1.704271 H -6.598345 -1.285577 -2.390704 H -6.715644 -0.474419 -0.760759 H -6.058261 0.468437 -2.062797 NMA-30water-NPT-pos-1_07311 FINAL SINGLE POINT ENERGY -248.233209343548 Magnitude (Debye) : 4.28905 C -2.682201 -1.116444 -0.336752 H -2.340161 -1.204412 0.673267 H -1.947270 -0.427424 -0.778983 H -2.490175 -2.084640 -0.794894 C -4.092839 -0.601450 -0.340381 O -4.551356 0.164388 0.526034 N -4.748871 -0.966374 -1.431644 H -4.270984 -1.528841 -2.140402 C -6.142275 -0.549944 -1.706780 H -6.610282 -1.273191 -2.399850 H -6.709007 -0.436259 -0.764688 H -6.069983 0.479393 -2.055875 NMA-30water-NPT-pos-1_07312 FINAL SINGLE POINT ENERGY -248.233153099547 Magnitude (Debye) : 4.31201 C -2.690570 -1.111263 -0.327819 H -2.318493 -1.218457 0.685994 H -1.968249 -0.406675 -0.785005 H -2.503645 -2.072132 -0.811119 C -4.090769 -0.605952 -0.339347 O -4.547564 0.158739 0.526781 N -4.746997 -0.957032 -1.427330 H -4.278832 -1.519404 -2.137904 C -6.139083 -0.551965 -1.708784 H -6.618819 -1.253465 -2.404284 H -6.699462 -0.403383 -0.771055 H -6.083494 0.488601 -2.053861 NMA-30water-NPT-pos-1_07313 FINAL SINGLE POINT ENERGY -248.232495628526 Magnitude (Debye) : 4.33126 C -2.697819 -1.106190 -0.318745 H -2.301660 -1.233030 0.698738 H -1.996169 -0.386971 -0.790863 H -2.521532 -2.059048 -0.829079 C -4.088412 -0.610175 -0.338846 O -4.543657 0.152611 0.527632 N -4.745710 -0.948031 -1.423512 H -4.289010 -1.509103 -2.132358 C -6.135269 -0.553331 -1.710232 H -6.624150 -1.228625 -2.404557 H -6.687979 -0.377416 -0.778671 H -6.097628 0.493979 -2.056839 NMA-30water-NPT-pos-1_07314 FINAL SINGLE POINT ENERGY -248.231329685752 Magnitude (Debye) : 4.34500 C -2.703630 -1.101444 -0.309518 H -2.291807 -1.247259 0.707069 H -2.030441 -0.369148 -0.795427 H -2.543079 -2.044771 -0.847785 C -4.085923 -0.614002 -0.338664 O -4.539741 0.146107 0.528719 N -4.745156 -0.939419 -1.420337 H -4.299825 -1.499594 -2.125709 C -6.130821 -0.553501 -1.711035 H -6.627422 -1.202275 -2.402570 H -6.675871 -0.359368 -0.785809 H -6.111151 0.494286 -2.064715 NMA-30water-NPT-pos-1_07315 FINAL SINGLE POINT ENERGY -248.230124465273 Magnitude (Debye) : 4.35348 C -2.707890 -1.097278 -0.300247 H -2.289985 -1.260454 0.708613 H -2.069270 -0.353143 -0.798150 H -2.567258 -2.028992 -0.866280 C -4.083490 -0.617343 -0.338615 O -4.535946 0.139332 0.530177 N -4.745468 -0.931215 -1.417895 H -4.309448 -1.492821 -2.120321 C -6.125738 -0.552041 -1.711096 H -6.630325 -1.178606 -2.400914 H -6.664581 -0.349593 -0.790571 H -6.122893 0.489439 -2.077267 NMA-30water-NPT-pos-1_07316 FINAL SINGLE POINT ENERGY -248.229204659968 Magnitude (Debye) : 4.35755 C -2.710691 -1.093928 -0.291171 H -2.295857 -1.272259 0.703533 H -2.109952 -0.338092 -0.799059 H -2.592793 -2.011833 -0.883793 C -4.081317 -0.620136 -0.338541 O -4.532406 0.132393 0.532134 N -4.746696 -0.923462 -1.416277 H -4.316572 -1.490176 -2.117912 C -6.120085 -0.548713 -1.710361 H -6.634267 -1.161207 -2.401690 H -6.655379 -0.347859 -0.791382 H -6.131883 0.480532 -2.094149 NMA-30water-NPT-pos-1_07317 FINAL SINGLE POINT ENERGY -248.228393205574 Magnitude (Debye) : 4.35715 C -2.712291 -1.091569 -0.282671 H -2.307712 -1.282761 0.694526 H -2.149374 -0.322679 -0.798548 H -2.618211 -1.993860 -0.899842 C -4.079590 -0.622351 -0.338316 O -4.529246 0.125398 0.534700 N -4.748754 -0.916270 -1.415620 H -4.320910 -1.491772 -2.118677 C -6.114051 -0.543538 -1.708881 H -6.639463 -1.151935 -2.405290 H -6.649061 -0.353486 -0.787495 H -6.137461 0.469554 -2.114867 NMA-30water-NPT-pos-1_07318 FINAL SINGLE POINT ENERGY -248.227213634072 Magnitude (Debye) : 4.35059 C -2.713042 -1.090267 -0.275251 H -2.322787 -1.292524 0.686293 H -2.184638 -0.305723 -0.796996 H -2.641933 -1.976002 -0.914254 C -4.078467 -0.623982 -0.337845 O -4.526570 0.118458 0.537958 N -4.751424 -0.909816 -1.416097 H -4.323197 -1.496366 -2.121238 C -6.107975 -0.536762 -1.706815 H -6.644609 -1.150566 -2.410019 H -6.645743 -0.365473 -0.779342 H -6.139353 0.458865 -2.138732 NMA-30water-NPT-pos-1_07319 FINAL SINGLE POINT ENERGY -248.225847792012 Magnitude (Debye) : 4.33672 C -2.713293 -1.089949 -0.269452 H -2.338024 -1.302409 0.684086 H -2.213583 -0.286814 -0.794345 H -2.662382 -1.959390 -0.927118 C -4.078071 -0.625053 -0.337078 O -4.524452 0.111677 0.541964 N -4.754391 -0.904293 -1.417858 H -4.324691 -1.501981 -2.123459 C -6.102281 -0.528757 -1.704374 H -6.647443 -1.155385 -2.412910 H -6.644855 -0.382553 -0.768508 H -6.137670 0.450515 -2.164748 NMA-30water-NPT-pos-1_07320 FINAL SINGLE POINT ENERGY -248.225072673292 Magnitude (Debye) : 4.31606 C -2.713281 -1.090444 -0.265681 H -2.351190 -1.313081 0.691274 H -2.235001 -0.266653 -0.789898 H -2.678083 -1.945158 -0.938677 C -4.078479 -0.625611 -0.336019 O -4.522930 0.105145 0.546749 N -4.757307 -0.899846 -1.420949 H -4.326552 -1.506776 -2.123504 C -6.097383 -0.519898 -1.701756 H -6.645708 -1.164150 -2.411022 H -6.645347 -0.403178 -0.757299 H -6.132855 0.445645 -2.191510 NMA-30water-NPT-pos-1_07321 FINAL SINGLE POINT ENERGY -248.225225917927 Magnitude (Debye) : 4.29150 C -2.713076 -1.091551 -0.264026 H -2.361722 -1.324490 0.707233 H -2.248507 -0.246885 -0.782485 H -2.687781 -1.934242 -0.949175 C -4.079726 -0.625733 -0.334734 O -4.522020 0.098932 0.552323 N -4.759848 -0.896524 -1.425270 H -4.329412 -1.509700 -2.120572 C -6.093598 -0.510484 -1.699122 H -6.637916 -1.174841 -2.402426 H -6.646038 -0.425530 -0.748081 H -6.125606 0.444258 -2.217193 NMA-30water-NPT-pos-1_07322 FINAL SINGLE POINT ENERGY -248.225973464817 Magnitude (Debye) : 4.26765 C -2.712625 -1.093112 -0.264243 H -2.370572 -1.335806 0.727499 H -2.254243 -0.229569 -0.770886 H -2.690536 -1.927196 -0.958732 C -4.081809 -0.625525 -0.333351 O -4.521724 0.093086 0.558681 N -4.761764 -0.894259 -1.430575 H -4.333197 -1.510811 -2.115183 C -6.091112 -0.500730 -1.696599 H -6.623734 -1.186084 -2.386652 H -6.645974 -0.447598 -0.742632 H -6.116810 0.445446 -2.239753 NMA-30water-NPT-pos-1_07323 FINAL SINGLE POINT ENERGY -248.226908837578 Magnitude (Debye) : 4.24942 C -2.711854 -1.095032 -0.265910 H -2.379274 -1.345886 0.746059 H -2.252624 -0.216585 -0.754250 H -2.685805 -1.924070 -0.967267 C -4.084694 -0.625115 -0.332038 O -4.522055 0.087633 0.565802 N -4.762909 -0.892878 -1.436502 H -4.337189 -1.511238 -2.109031 C -6.089971 -0.490788 -1.694289 H -6.604058 -1.197334 -2.364755 H -6.644690 -0.467338 -0.741708 H -6.107495 0.447939 -2.257287 NMA-30water-NPT-pos-1_07324 FINAL SINGLE POINT ENERGY -248.227997844043 Magnitude (Debye) : 4.24068 C -2.710740 -1.097273 -0.268607 H -2.389075 -1.353830 0.757778 H -2.244162 -0.209199 -0.732335 H -2.673494 -1.924391 -0.974496 C -4.088311 -0.624638 -0.330975 O -4.523028 0.082568 0.573639 N -4.763241 -0.892129 -1.442635 H -4.340309 -1.512745 -2.104425 C -6.090085 -0.480778 -1.692261 H -6.580864 -1.208894 -2.339097 H -6.642307 -0.482844 -0.744863 H -6.098761 0.450661 -2.268425 NMA-30water-NPT-pos-1_07325 FINAL SINGLE POINT ENERGY -248.229339258626 Magnitude (Debye) : 4.24323 C -2.709340 -1.099837 -0.272016 H -2.400547 -1.359291 0.759775 H -2.229363 -0.207837 -0.705570 H -2.653962 -1.927259 -0.980011 C -4.092553 -0.624219 -0.330316 O -4.524660 0.077865 0.582107 N -4.762775 -0.891752 -1.448588 H -4.341638 -1.516910 -2.103358 C -6.091249 -0.470827 -1.690556 H -6.556818 -1.221674 -2.312845 H -6.639493 -0.492524 -0.750541 H -6.091681 0.453125 -2.272619 NMA-30water-NPT-pos-1_07326 FINAL SINGLE POINT ENERGY -248.230789363905 Magnitude (Debye) : 4.25620 C -2.707769 -1.102744 -0.275954 H -2.413531 -1.362586 0.751875 H -2.208696 -0.212056 -0.674964 H -2.627992 -1.931535 -0.983427 C -4.097268 -0.623949 -0.330150 O -4.526946 0.073471 0.591068 N -4.761539 -0.891545 -1.454086 H -4.340964 -1.524203 -2.106546 C -6.093189 -0.461113 -1.689197 H -6.534669 -1.236583 -2.289170 H -6.637258 -0.495228 -0.756441 H -6.087199 0.455612 -2.270274 NMA-30water-NPT-pos-1_07327 FINAL SINGLE POINT ENERGY -248.231906657630 Magnitude (Debye) : 4.27647 C -2.706183 -1.106008 -0.280389 H -2.427246 -1.364705 0.736586 H -2.182630 -0.220711 -0.641911 H -2.596726 -1.936068 -0.984540 C -4.102266 -0.623875 -0.330494 O -4.529847 0.069312 0.600332 N -4.759543 -0.891401 -1.459006 H -4.338983 -1.533586 -2.113059 C -6.095633 -0.451915 -1.688204 H -6.516598 -1.253664 -2.270341 H -6.636608 -0.490328 -0.760159 H -6.086032 0.459128 -2.262693 NMA-30water-NPT-pos-1_07328 FINAL SINGLE POINT ENERGY -248.232265271334 Magnitude (Debye) : 4.30011 C -2.704732 -1.109598 -0.285412 H -2.440504 -1.367214 0.718661 H -2.151766 -0.232319 -0.607939 H -2.561576 -1.939903 -0.983458 C -4.107317 -0.623998 -0.331295 O -4.533286 0.065291 0.609667 N -4.756798 -0.891280 -1.463346 H -4.336960 -1.542949 -2.120828 C -6.098362 -0.443635 -1.687586 H -6.503842 -1.271466 -2.257164 H -6.638124 -0.477724 -0.759979 H -6.088597 0.465093 -2.251784 NMA-30water-NPT-pos-1_07329 FINAL SINGLE POINT ENERGY -248.232010013764 Magnitude (Debye) : 4.32425 C -2.703520 -1.113414 -0.291176 H -2.452082 -1.371975 0.703898 H -2.117056 -0.245549 -0.574435 H -2.524103 -1.942424 -0.980648 C -4.112161 -0.624285 -0.332454 O -4.537146 0.061296 0.618823 N -4.753347 -0.891159 -1.467154 H -4.336107 -1.550040 -2.127624 C -6.101231 -0.436721 -1.687309 H -6.496769 -1.287201 -2.249093 H -6.641614 -0.457809 -0.755497 H -6.094976 0.474754 -2.239557 NMA-30water-NPT-pos-1_07330 FINAL SINGLE POINT ENERGY -248.231664946758 Magnitude (Debye) : 4.34721 C -2.702544 -1.117305 -0.297741 H -2.461253 -1.380588 0.697001 H -2.080001 -0.259634 -0.542457 H -2.485915 -1.943409 -0.976892 C -4.116525 -0.624685 -0.333847 O -4.541283 0.057209 0.627554 N -4.749304 -0.890969 -1.470468 H -4.337085 -1.553313 -2.131918 C -6.104153 -0.431537 -1.687292 H -6.495244 -1.297640 -2.244839 H -6.646065 -0.431421 -0.747756 H -6.104920 0.488442 -2.227542 NMA-30water-NPT-pos-1_07331 FINAL SINGLE POINT ENERGY -248.231383056533 Magnitude (Debye) : 4.36864 C -2.701671 -1.121121 -0.304919 H -2.468239 -1.393768 0.699336 H -2.042696 -0.274490 -0.512682 H -2.448577 -1.942990 -0.973150 C -4.120143 -0.625141 -0.335344 O -4.545558 0.052915 0.635635 N -4.744874 -0.890584 -1.473288 H -4.339796 -1.552391 -2.133345 C -6.107086 -0.428227 -1.687419 H -6.499006 -1.300154 -2.243031 H -6.649940 -0.399819 -0.738803 H -6.117877 0.505078 -2.216423 NMA-30water-NPT-pos-1_07332 FINAL SINGLE POINT ENERGY -248.230673787784 Magnitude (Debye) : 4.38898 C -2.700666 -1.124767 -0.312234 H -2.474177 -1.411099 0.708330 H -2.007597 -0.290469 -0.485478 H -2.413569 -1.941523 -0.970383 C -4.122794 -0.625604 -0.336822 O -4.549858 0.048314 0.642874 N -4.740354 -0.889822 -1.475566 H -4.343417 -1.548129 -2.132775 C -6.110016 -0.426671 -1.687568 H -6.507891 -1.293448 -2.242679 H -6.651646 -0.364634 -0.730949 H -6.133013 0.522292 -2.206115 NMA-30water-NPT-pos-1_07333 FINAL SINGLE POINT ENERGY -248.229283530142 Magnitude (Debye) : 4.40858 C -2.699270 -1.128229 -0.319063 H -2.480587 -1.431371 0.719035 H -1.977083 -0.307910 -0.461029 H -2.382281 -1.939414 -0.969401 C -4.124309 -0.626033 -0.338158 O -4.554104 0.043326 0.649110 N -4.736103 -0.888475 -1.477233 H -4.346661 -1.542288 -2.131983 C -6.112936 -0.426517 -1.687627 H -6.521930 -1.277872 -2.243392 H -6.649970 -0.327773 -0.726058 H -6.149253 0.537155 -2.196196 NMA-30water-NPT-pos-1_07334 FINAL SINGLE POINT ENERGY -248.227603472041 Magnitude (Debye) : 4.42697 C -2.697278 -1.131572 -0.324819 H -2.488768 -1.453161 0.726408 H -1.952963 -0.326704 -0.439425 H -2.356004 -1.936975 -0.970771 C -4.124583 -0.626392 -0.339237 O -4.558243 0.037896 0.654209 N -4.732483 -0.886369 -1.478240 H -4.348213 -1.536799 -2.132922 C -6.115818 -0.427280 -1.687482 H -6.541339 -1.255327 -2.245388 H -6.644336 -0.291260 -0.725075 H -6.165342 0.547104 -2.186412 NMA-30water-NPT-pos-1_07335 FINAL SINGLE POINT ENERGY -248.226348321182 Magnitude (Debye) : 4.44202 C -2.694585 -1.134917 -0.329081 H -2.499455 -1.475284 0.726859 H -1.936109 -0.346036 -0.420699 H -2.335904 -1.934361 -0.974828 C -4.123568 -0.626643 -0.339956 O -4.562222 0.031989 0.658057 N -4.729790 -0.883425 -1.478617 H -4.347270 -1.532820 -2.136773 C -6.118589 -0.428453 -1.687023 H -6.566393 -1.228774 -2.249279 H -6.634893 -0.257048 -0.727798 H -6.179958 0.550697 -2.177005 NMA-30water-NPT-pos-1_07336 FINAL SINGLE POINT ENERGY -248.225885408620 Magnitude (Debye) : 4.44999 C -2.691209 -1.138421 -0.331635 H -2.512731 -1.497050 0.718897 H -1.926275 -0.364353 -0.404823 H -2.322954 -1.931578 -0.981730 C -4.121263 -0.626752 -0.340233 O -4.565980 0.025590 0.660567 N -4.728203 -0.879695 -1.478501 H -4.343893 -1.530094 -2.143287 C -6.121145 -0.429628 -1.686174 H -6.597113 -1.201350 -2.255590 H -6.622470 -0.226821 -0.732900 H -6.191843 0.547991 -2.168832 NMA-30water-NPT-pos-1_07337 FINAL SINGLE POINT ENERGY -248.226124593784 Magnitude (Debye) : 4.44661 C -2.687285 -1.142240 -0.332484 H -2.528090 -1.518395 0.703257 H -1.922189 -0.379574 -0.391688 H -2.317838 -1.928542 -0.991545 C -4.117714 -0.626695 -0.340036 O -4.569438 0.018706 0.661685 N -4.727769 -0.875351 -1.478115 H -4.338918 -1.527103 -2.150921 C -6.123377 -0.430589 -1.684929 H -6.632808 -1.175359 -2.264134 H -6.608397 -0.201836 -0.738191 H -6.199928 0.540548 -2.163270 NMA-30water-NPT-pos-1_07338 FINAL SINGLE POINT ENERGY -248.226775548771 Magnitude (Debye) : 4.42889 C -2.683030 -1.146486 -0.331826 H -2.544554 -1.539940 0.682743 H -1.921939 -0.389542 -0.381082 H -2.320852 -1.925113 -1.004306 C -4.113002 -0.626464 -0.339392 O -4.572500 0.011363 0.661404 N -4.728424 -0.870615 -1.477694 H -4.333515 -1.521874 -2.157640 C -6.125223 -0.431341 -1.683371 H -6.671690 -1.151700 -2.273607 H -6.594206 -0.182842 -0.741153 H -6.203425 0.531014 -2.161934 NMA-30water-NPT-pos-1_07339 FINAL SINGLE POINT ENERGY -248.227831709265 Magnitude (Debye) : 4.39638 C -2.678693 -1.151176 -0.330027 H -2.560839 -1.562925 0.661715 H -1.923637 -0.392691 -0.372673 H -2.331856 -1.921095 -1.020016 C -4.107240 -0.626077 -0.338397 O -4.575062 0.003614 0.659764 N -4.730029 -0.865689 -1.477406 H -4.328706 -1.512884 -2.161846 C -6.126698 -0.432021 -1.681642 H -6.710953 -1.130121 -2.281776 H -6.581256 -0.170109 -0.739698 H -6.201865 0.522283 -2.166197 NMA-30water-NPT-pos-1_07340 FINAL SINGLE POINT ENERGY -248.229542361902 Magnitude (Debye) : 4.35141 C -2.674482 -1.156215 -0.327524 H -2.575611 -1.588865 0.644938 H -1.926109 -0.388706 -0.366002 H -2.350277 -1.916229 -1.038598 C -4.100582 -0.625581 -0.337216 O -4.577037 -0.004461 0.656855 N -4.732416 -0.860719 -1.477309 H -4.325046 -1.499626 -2.162997 C -6.127900 -0.432743 -1.679881 H -6.747349 -1.109996 -2.286172 H -6.570396 -0.163554 -0.732927 H -6.195096 0.516417 -2.176612 NMA-30water-NPT-pos-1_07341 FINAL SINGLE POINT ENERGY -248.231887281927 Magnitude (Debye) : 4.29838 C -2.670536 -1.161432 -0.324695 H -2.587753 -1.618843 0.635771 H -1.929250 -0.378837 -0.360495 H -2.375163 -1.910178 -1.059802 C -4.093225 -0.625050 -0.336065 O -4.578375 -0.012757 0.652814 N -4.735427 -0.855779 -1.477354 H -4.322504 -1.482771 -2.161824 C -6.128997 -0.433471 -1.678179 H -6.777950 -1.091062 -2.284847 H -6.561830 -0.162861 -0.721519 H -6.183286 0.513847 -2.192499 NMA-30water-NPT-pos-1_07342 FINAL SINGLE POINT ENERGY -248.234182701470 Magnitude (Debye) : 4.24262 C -2.666921 -1.166672 -0.321728 H -2.596537 -1.652694 0.634554 H -1.933788 -0.365619 -0.355522 H -2.405262 -1.902544 -1.083108 C -4.085404 -0.624583 -0.335176 O -4.579080 -0.021149 0.647823 N -4.738938 -0.850890 -1.477404 H -4.320519 -1.463961 -2.160152 C -6.130174 -0.433985 -1.676560 H -6.800743 -1.073792 -2.276886 H -6.555246 -0.167507 -0.707511 H -6.166963 0.513335 -2.211946 NMA-30water-NPT-pos-1_07343 FINAL SINGLE POINT ENERGY -248.235543833085 Magnitude (Debye) : 4.18906 C -2.663676 -1.171878 -0.318602 H -2.601609 -1.688731 0.638481 H -1.940670 -0.352139 -0.350475 H -2.439099 -1.892904 -1.107674 C -4.077381 -0.624290 -0.334776 O -4.579197 -0.029494 0.642091 N -4.742838 -0.846057 -1.477297 H -4.318272 -1.445241 -2.160328 C -6.131565 -0.433946 -1.674983 H -6.814974 -1.059456 -2.262590 H -6.550100 -0.176705 -0.693573 H -6.147064 0.512713 -2.232289 NMA-30water-NPT-pos-1_07344 FINAL SINGLE POINT ENERGY -248.235653119144 Magnitude (Debye) : 4.14101 C -2.660849 -1.177093 -0.315202 H -2.602866 -1.724293 0.643068 H -1.950427 -0.341214 -0.344847 H -2.475031 -1.880873 -1.132383 C -4.069417 -0.624280 -0.335055 O -4.578788 -0.037645 0.635843 N -4.746994 -0.841317 -1.476903 H -4.315170 -1.428228 -2.164291 C -6.133189 -0.432995 -1.673355 H -6.821215 -1.049996 -2.243428 H -6.545908 -0.189339 -0.682157 H -6.124939 0.509881 -2.250802 NMA-30water-NPT-pos-1_07345 FINAL SINGLE POINT ENERGY -248.234844500829 Magnitude (Debye) : 4.09974 C -2.658522 -1.182427 -0.311441 H -2.600375 -1.756668 0.644003 H -1.962805 -0.334776 -0.338283 H -2.511290 -1.866206 -1.155981 C -4.061755 -0.624649 -0.336153 O -4.577913 -0.045458 0.629304 N -4.751202 -0.836783 -1.476195 H -4.311331 -1.413411 -2.172712 C -6.134931 -0.430840 -1.671547 H -6.821127 -1.047719 -2.221726 H -6.542449 -0.203959 -0.674842 H -6.102263 0.503584 -2.265329 NMA-30water-NPT-pos-1_07346 FINAL SINGLE POINT ENERGY -248.233696870715 Magnitude (Debye) : 4.06511 C -2.656811 -1.188009 -0.307344 H -2.594343 -1.783839 0.638390 H -1.976684 -0.333560 -0.330597 H -2.546031 -1.848906 -1.177285 C -4.054608 -0.625474 -0.338151 O -4.576615 -0.052796 0.622686 N -4.755184 -0.832643 -1.475256 H -4.307729 -1.400039 -2.184734 C -6.136575 -0.427333 -1.669437 H -6.816822 -1.054742 -2.200068 H -6.539843 -0.218873 -0.671983 H -6.080882 0.493798 -2.274698 NMA-30water-NPT-pos-1_07347 FINAL SINGLE POINT ENERGY -248.232587619881 Magnitude (Debye) : 4.03684 C -2.655848 -1.193937 -0.303068 H -2.585098 -1.804926 0.625273 H -1.990231 -0.337083 -0.321753 H -2.577383 -1.829328 -1.195413 C -4.048152 -0.626812 -0.341075 O -4.574910 -0.059537 0.616180 N -4.758609 -0.829110 -1.474243 H -4.305826 -1.386675 -2.198496 C -6.137889 -0.422532 -1.666959 H -6.809860 -1.072182 -2.180480 H -6.538540 -0.232300 -0.672696 H -6.062614 0.481786 -2.278905 NMA-30water-NPT-pos-1_07348 FINAL SINGLE POINT ENERGY -248.231548777162 Magnitude (Debye) : 4.01553 C -2.655757 -1.200245 -0.298889 H -2.573050 -1.820401 0.605752 H -2.001246 -0.343920 -0.311832 H -2.603542 -1.808227 -1.209975 C -4.042520 -0.628697 -0.344890 O -4.572791 -0.065575 0.609949 N -4.761162 -0.826362 -1.473316 H -4.306967 -1.371994 -2.212048 C -6.138718 -0.416745 -1.664131 H -6.800407 -1.099366 -2.163758 H -6.539209 -0.242577 -0.675179 H -6.049036 0.469875 -2.279096 NMA-30water-NPT-pos-1_07349 FINAL SINGLE POINT ENERGY -248.230383012942 Magnitude (Debye) : 4.00293 C -2.656632 -1.206851 -0.295184 H -2.558631 -1.832113 0.582809 H -2.007676 -0.352262 -0.300984 H -2.622894 -1.786731 -1.221195 C -4.037811 -0.631140 -0.349511 O -4.570248 -0.070823 0.604126 N -4.762606 -0.824491 -1.472594 H -4.311889 -1.355366 -2.224131 C -6.139031 -0.410503 -1.661038 H -6.787205 -1.133624 -2.149415 H -6.542545 -0.248373 -0.677332 H -6.041331 0.460940 -2.277271 NMA-30water-NPT-pos-1_07350 FINAL SINGLE POINT ENERGY -248.229234184043 Magnitude (Debye) : 4.00097 C -2.658511 -1.213545 -0.292373 H -2.542246 -1.842996 0.560697 H -2.008188 -0.360641 -0.289372 H -2.634139 -1.766233 -1.229889 C -4.034110 -0.634141 -0.354804 O -4.567294 -0.075215 0.598818 N -4.762848 -0.823490 -1.472133 H -4.320502 -1.337077 -2.234589 C -6.138914 -0.404432 -1.657777 H -6.768440 -1.170903 -2.136242 H -6.549007 -0.248857 -0.677556 H -6.040240 0.457557 -2.275669 NMA-30water-NPT-pos-1_07351 FINAL SINGLE POINT ENERGY -248.228622335926 Magnitude (Debye) : 4.01139 C -2.661349 -1.220026 -0.290832 H -2.524297 -1.856181 0.543625 H -2.002603 -0.368529 -0.277135 H -2.636396 -1.748197 -1.237286 C -4.031486 -0.637683 -0.360595 O -4.563977 -0.078706 0.594104 N -4.761955 -0.823255 -1.471932 H -4.331914 -1.318236 -2.244398 C -6.138509 -0.399084 -1.654410 H -6.742827 -1.206835 -2.123028 H -6.558559 -0.243784 -0.675408 H -6.046108 0.460964 -2.275918 NMA-30water-NPT-pos-1_07352 FINAL SINGLE POINT ENERGY -248.228848431467 Magnitude (Debye) : 4.03465 C -2.664985 -1.226018 -0.290754 H -2.505381 -1.873597 0.533937 H -1.991958 -0.376484 -0.264365 H -2.629261 -1.733909 -1.244662 C -4.029981 -0.641738 -0.366674 O -4.560368 -0.081274 0.590030 N -4.760125 -0.823616 -1.471962 H -4.344695 -1.300415 -2.255279 C -6.137954 -0.394794 -1.650964 H -6.710299 -1.237720 -2.109049 H -6.570551 -0.233465 -0.671762 H -6.058938 0.470345 -2.278351 NMA-30water-NPT-pos-1_07353 FINAL SINGLE POINT ENERGY -248.229392925115 Magnitude (Debye) : 4.06989 C -2.669135 -1.231408 -0.292088 H -2.486568 -1.894897 0.530920 H -1.978186 -0.385767 -0.251112 H -2.612843 -1.724214 -1.252860 C -4.029584 -0.646265 -0.372806 O -4.556535 -0.082921 0.586613 N -4.757614 -0.824377 -1.472209 H -4.357354 -1.285077 -2.268888 C -6.137336 -0.391624 -1.647438 H -6.672190 -1.261189 -2.094270 H -6.583822 -0.218679 -0.668395 H -6.078342 0.482949 -2.281964 NMA-30water-NPT-pos-1_07354 FINAL SINGLE POINT ENERGY -248.229445391251 Magnitude (Debye) : 4.11413 C -2.673415 -1.236283 -0.294602 H -2.469466 -1.917669 0.531322 H -1.963569 -0.397706 -0.237403 H -2.587791 -1.719320 -1.261883 C -4.030220 -0.651211 -0.378750 O -4.552529 -0.083672 0.583835 N -4.754668 -0.825366 -1.472733 H -4.368863 -1.273004 -2.285836 C -6.136671 -0.389416 -1.643813 H -6.631086 -1.276540 -2.079359 H -6.596966 -0.200535 -0.667244 H -6.103445 0.495036 -2.285015 NMA-30water-NPT-pos-1_07355 FINAL SINGLE POINT ENERGY -248.228611909507 Magnitude (Debye) : 4.16283 C -2.677400 -1.240877 -0.298033 H -2.455937 -1.938724 0.531080 H -1.950201 -0.413112 -0.223248 H -2.555322 -1.718757 -1.270780 C -4.031743 -0.656518 -0.384270 O -4.548367 -0.083578 0.581654 N -4.751467 -0.826460 -1.473702 H -4.378906 -1.264056 -2.305108 C -6.135904 -0.387877 -1.640047 H -6.590494 -1.284801 -2.065566 H -6.608647 -0.180332 -0.669694 H -6.132865 0.503074 -2.285855 NMA-30water-NPT-pos-1_07356 FINAL SINGLE POINT ENERGY -248.227114484242 Magnitude (Debye) : 4.21068 C -2.680685 -1.245471 -0.302198 H -2.447684 -1.955392 0.526906 H -1.939608 -0.431938 -0.208647 H -2.517193 -1.721523 -1.277922 C -4.033944 -0.662120 -0.389160 O -4.544033 -0.082704 0.580002 N -4.748125 -0.827575 -1.475356 H -4.387696 -1.257414 -2.324350 C -6.134921 -0.386677 -1.636082 H -6.554322 -1.288430 -2.054456 H -6.617842 -0.159418 -0.676112 H -6.164804 0.504666 -2.283581 NMA-30water-NPT-pos-1_07357 FINAL SINGLE POINT ENERGY -248.225601612071 Magnitude (Debye) : 4.25291 C -2.682942 -1.250323 -0.307023 H -2.445930 -1.966270 0.517108 H -1.932533 -0.453180 -0.193563 H -2.475584 -1.726374 -1.281570 C -4.036573 -0.667949 -0.393255 O -4.539472 -0.081137 0.578798 N -4.744701 -0.828637 -1.477931 H -4.395560 -1.252127 -2.340832 C -6.133573 -0.385554 -1.631865 H -6.526211 -1.290488 -2.047459 H -6.623990 -0.139064 -0.685671 H -6.197264 0.499051 -2.278390 NMA-30water-NPT-pos-1_07358 FINAL SINGLE POINT ENERGY -248.224528092648 Magnitude (Debye) : 4.28597 C -2.683961 -1.255615 -0.312523 H -2.451268 -1.971516 0.501839 H -1.928907 -0.475013 -0.177908 H -2.432872 -1.732130 -1.280487 C -4.039368 -0.673940 -0.396446 O -4.534618 -0.078972 0.577945 N -4.741249 -0.829557 -1.481583 H -4.402571 -1.247593 -2.352491 C -6.131732 -0.384434 -1.627392 H -6.508838 -1.293388 -2.045299 H -6.627046 -0.120359 -0.696459 H -6.228298 0.487205 -2.271655 NMA-30water-NPT-pos-1_07359 FINAL SINGLE POINT ENERGY -248.223940200917 Magnitude (Debye) : 4.30779 C -2.683684 -1.261420 -0.318769 H -2.463617 -1.972861 0.483040 H -1.928016 -0.495124 -0.161515 H -2.391355 -1.737933 -1.274390 C -4.042107 -0.680026 -0.398690 O -4.529420 -0.076313 0.577345 N -4.737861 -0.830225 -1.486348 H -4.408401 -1.243827 -2.358625 C -6.129361 -0.383498 -1.622736 H -6.503449 -1.297780 -2.047534 H -6.627410 -0.104158 -0.705869 H -6.256273 0.471568 -2.265728 NMA-30water-NPT-pos-1_07360 FINAL SINGLE POINT ENERGY -248.223674417570 Magnitude (Debye) : 4.31825 C -2.682199 -1.267674 -0.325850 H -2.482308 -1.973361 0.464114 H -1.928866 -0.511242 -0.144163 H -2.352966 -1.743380 -1.264138 C -4.044629 -0.686144 -0.400018 O -4.523868 -0.073268 0.576902 N -4.734688 -0.830518 -1.492124 H -4.412344 -1.241494 -2.360108 C -6.126539 -0.383134 -1.618052 H -6.509808 -1.302366 -2.052531 H -6.625684 -0.091080 -0.711267 H -6.280012 0.455305 -2.263363 NMA-30water-NPT-pos-1_07361 FINAL SINGLE POINT ENERGY -248.223981244638 Magnitude (Debye) : 4.31935 C -2.679688 -1.274188 -0.333816 H -2.506305 -1.976668 0.449098 H -1.930679 -0.521768 -0.125643 H -2.319051 -1.748561 -1.251656 C -4.046842 -0.692227 -0.400526 O -4.517984 -0.069948 0.576523 N -4.731918 -0.830310 -1.498695 H -4.413483 -1.241737 -2.359081 C -6.123464 -0.383773 -1.613544 H -6.526508 -1.304734 -2.057928 H -6.622292 -0.081578 -0.710793 H -6.298740 0.441191 -2.266777 NMA-30water-NPT-pos-1_07362 FINAL SINGLE POINT ENERGY -248.225313177650 Magnitude (Debye) : 4.31460 C -2.676351 -1.280705 -0.342565 H -2.534563 -1.985689 0.441174 H -1.933311 -0.526293 -0.105886 H -2.290258 -1.753973 -1.239587 C -4.048695 -0.698205 -0.400367 O -4.511802 -0.066460 0.576123 N -4.729729 -0.829503 -1.505783 H -4.410986 -1.245781 -2.358093 C -6.120421 -0.385689 -1.609436 H -6.551426 -1.302535 -2.061281 H -6.617146 -0.076005 -0.704000 H -6.311853 0.430532 -2.276672 NMA-30water-NPT-pos-1_07363 FINAL SINGLE POINT ENERGY -248.227554007484 Magnitude (Debye) : 4.30729 C -2.672347 -1.287027 -0.351761 H -2.566274 -2.001132 0.441050 H -1.937348 -0.525763 -0.085092 H -2.266609 -1.760309 -1.230691 C -4.050161 -0.704001 -0.399737 O -4.505341 -0.062908 0.575618 N -4.728230 -0.828058 -1.513135 H -4.404509 -1.254381 -2.358881 C -6.117731 -0.388902 -1.605936 H -6.582144 -1.294351 -2.060602 H -6.609579 -0.074609 -0.691989 H -6.318729 0.422823 -2.291823 NMA-30water-NPT-pos-1_07364 FINAL SINGLE POINT ENERGY -248.229799371358 Magnitude (Debye) : 4.29871 C -2.667796 -1.293087 -0.360842 H -2.600728 -2.021057 0.446428 H -1.943795 -0.522173 -0.063781 H -2.247771 -1.768136 -1.227103 C -4.051215 -0.709533 -0.398863 O -4.498591 -0.059387 0.574934 N -4.727416 -0.826030 -1.520590 H -4.394527 -1.267358 -2.361424 C -6.115691 -0.393204 -1.603216 H -6.616298 -1.280086 -2.054668 H -6.598589 -0.077433 -0.676957 H -6.318777 0.416357 -2.309518 NMA-30water-NPT-pos-1_07365 FINAL SINGLE POINT ENERGY -248.231295328970 Magnitude (Debye) : 4.28770 C -2.662812 -1.298951 -0.369180 H -2.636951 -2.041891 0.453078 H -1.953560 -0.517960 -0.042739 H -2.233439 -1.777535 -1.229681 C -4.051829 -0.714724 -0.397989 O -4.491506 -0.055979 0.574002 N -4.727158 -0.823561 -1.528084 H -4.382331 -1.283550 -2.363983 C -6.114486 -0.398259 -1.601375 H -6.651851 -1.260998 -2.043139 H -6.583233 -0.084164 -0.661433 H -6.311660 0.409272 -2.326532 NMA-30water-NPT-pos-1_07366 FINAL SINGLE POINT ENERGY -248.231984069935 Magnitude (Debye) : 4.27188 C -2.657537 -1.304747 -0.376264 H -2.673519 -2.060001 0.456589 H -1.966979 -0.515368 -0.022855 H -2.223605 -1.787896 -1.237769 C -4.051970 -0.719499 -0.397368 O -4.484013 -0.052751 0.572764 N -4.727237 -0.820858 -1.535588 H -4.369678 -1.301246 -2.364067 C -6.114151 -0.403694 -1.600432 H -6.687282 -1.239479 -2.026518 H -6.562971 -0.094039 -0.647544 H -6.297534 0.400384 -2.340068 NMA-30water-NPT-pos-1_07367 FINAL SINGLE POINT ENERGY -248.232213567061 Magnitude (Debye) : 4.24958 C -2.652163 -1.310622 -0.381802 H -2.708699 -2.072838 0.453672 H -1.983550 -0.515961 -0.004914 H -2.218561 -1.798018 -1.249501 C -4.051616 -0.723794 -0.397254 O -4.476033 -0.049754 0.571178 N -4.727395 -0.818138 -1.543046 H -4.358290 -1.318805 -2.359645 C -6.114565 -0.409183 -1.600336 H -6.721653 -1.218609 -2.005966 H -6.537873 -0.105841 -0.636523 H -6.277170 0.389589 -2.348368 NMA-30water-NPT-pos-1_07368 FINAL SINGLE POINT ENERGY -248.232281720941 Magnitude (Debye) : 4.22116 C -2.646948 -1.316701 -0.385734 H -2.740736 -2.079447 0.442778 H -2.001905 -0.520358 0.010603 H -2.218666 -1.806450 -1.262504 C -4.050777 -0.727556 -0.397886 O -4.467516 -0.047021 0.569216 N -4.727415 -0.815602 -1.550331 H -4.349454 -1.335169 -2.349959 C -6.115522 -0.414497 -1.600996 H -6.754459 -1.201492 -1.982988 H -6.508665 -0.117985 -0.628519 H -6.251974 0.377888 -2.350987 NMA-30water-NPT-pos-1_07369 FINAL SINGLE POINT ENERGY -248.232068323942 Magnitude (Debye) : 4.18930 C -2.642214 -1.323058 -0.388204 H -2.768149 -2.080607 0.424285 H -2.019972 -0.528187 0.023639 H -2.224044 -1.811897 -1.274637 C -4.049501 -0.730738 -0.399464 O -4.458466 -0.044576 0.566868 N -4.727159 -0.813411 -1.557253 H -4.343797 -1.350160 -2.335798 C -6.116806 -0.419552 -1.602310 H -6.785252 -1.190483 -1.959036 H -6.476621 -0.128701 -0.622709 H -6.223887 0.367165 -2.348767 NMA-30water-NPT-pos-1_07370 FINAL SINGLE POINT ENERGY -248.231264557194 Magnitude (Debye) : 4.15840 C -2.638319 -1.329681 -0.389505 H -2.789971 -2.078787 0.400461 H -2.035311 -0.538291 0.034549 H -2.234369 -1.813529 -1.284549 C -4.047872 -0.733292 -0.402127 O -4.448932 -0.042433 0.564129 N -4.726582 -0.811672 -1.563581 H -4.341238 -1.364516 -2.319312 C -6.118263 -0.424403 -1.604182 H -6.813172 -1.186591 -1.935204 H -6.443319 -0.136284 -0.617728 H -6.195183 0.359728 -2.343506 NMA-30water-NPT-pos-1_07371 FINAL SINGLE POINT ENERGY -248.229843014583 Magnitude (Debye) : 4.13334 C -2.635596 -1.336430 -0.390024 H -2.805904 -2.077888 0.375155 H -2.045591 -0.549195 0.043918 H -2.248785 -1.811129 -1.291967 C -4.045972 -0.735163 -0.405933 O -4.438987 -0.040602 0.560993 N -4.725702 -0.810451 -1.569081 H -4.341158 -1.379637 -2.303389 C -6.119818 -0.429187 -1.606514 H -6.836751 -1.189351 -1.912159 H -6.410336 -0.139363 -0.612335 H -6.168186 0.357614 -2.337299 NMA-30water-NPT-pos-1_07372 FINAL SINGLE POINT ENERGY -248.228390085121 Magnitude (Debye) : 4.11771 C -2.634293 -1.343038 -0.390143 H -2.816273 -2.082460 0.352933 H -2.049124 -0.559757 0.052254 H -2.265963 -1.805095 -1.297715 C -4.043859 -0.736288 -0.410846 O -4.428708 -0.039088 0.557447 N -4.724560 -0.809796 -1.573587 H -4.342816 -1.396958 -2.290674 C -6.121449 -0.434013 -1.609190 H -6.854142 -1.197216 -1.890288 H -6.379004 -0.137148 -0.606096 H -6.145028 0.361797 -2.331724 NMA-30water-NPT-pos-1_07373 FINAL SINGLE POINT ENERGY -248.227770812486 Magnitude (Debye) : 4.11229 C -2.634546 -1.349195 -0.390106 H -2.821684 -2.096180 0.337486 H -2.045287 -0.569733 0.059689 H -2.284282 -1.796295 -1.303437 C -4.041539 -0.736614 -0.416753 O -4.418154 -0.037888 0.553474 N -4.723169 -0.809781 -1.577063 H -4.345867 -1.417146 -2.282538 C -6.123132 -0.438859 -1.612075 H -6.863652 -1.208227 -1.869905 H -6.350339 -0.129536 -0.599712 H -6.127496 0.371642 -2.327264 NMA-30water-NPT-pos-1_07374 FINAL SINGLE POINT ENERGY -248.228180800318 Magnitude (Debye) : 4.11436 C -2.636388 -1.354690 -0.389919 H -2.822492 -2.120073 0.329889 H -2.034627 -0.579950 0.065869 H -2.302116 -1.785801 -1.311002 C -4.038961 -0.736112 -0.423473 O -4.407367 -0.036983 0.549068 N -4.721497 -0.810532 -1.579619 H -4.350630 -1.439581 -2.278623 C -6.124774 -0.443535 -1.615017 H -6.864275 -1.220640 -1.851384 H -6.325110 -0.117077 -0.594806 H -6.116946 0.384982 -2.323346 NMA-30water-NPT-pos-1_07375 FINAL SINGLE POINT ENERGY -248.229033258780 Magnitude (Debye) : 4.11973 C -2.639758 -1.359534 -0.389379 H -2.818555 -2.151804 0.328074 H -2.018632 -0.591955 0.070098 H -2.318172 -1.774528 -1.321700 C -4.036017 -0.734791 -0.430792 O -4.396367 -0.036335 0.544238 N -4.719477 -0.812208 -1.581477 H -4.357867 -1.462526 -2.277240 C -6.126181 -0.447726 -1.617843 H -6.856021 -1.233373 -1.835190 H -6.303946 -0.100795 -0.593271 H -6.114236 0.398784 -2.318924 NMA-30water-NPT-pos-1_07376 FINAL SINGLE POINT ENERGY -248.229815556120 Magnitude (Debye) : 4.12404 C -2.644493 -1.363947 -0.388246 H -2.809541 -2.186753 0.328031 H -1.999295 -0.607400 0.071626 H -2.331744 -1.762950 -1.335549 C -4.032571 -0.732704 -0.438487 O -4.385170 -0.035885 0.539022 N -4.717058 -0.814946 -1.582892 H -4.368291 -1.483871 -2.276317 C -6.127075 -0.451066 -1.620381 H -6.840001 -1.246185 -1.821829 H -6.287418 -0.081958 -0.596551 H -6.119671 0.410032 -2.313187 NMA-30water-NPT-pos-1_07377 FINAL SINGLE POINT ENERGY -248.230581203665 Magnitude (Debye) : 4.12477 C -2.650335 -1.368272 -0.386426 H -2.795433 -2.219902 0.325623 H -1.978660 -0.627448 0.069940 H -2.342762 -1.751073 -1.351151 C -4.028494 -0.729946 -0.446346 O -4.373810 -0.035552 0.533483 N -4.714251 -0.818807 -1.584090 H -4.382135 -1.501961 -2.274287 C -6.127164 -0.453227 -1.622477 H -6.818242 -1.259605 -1.811754 H -6.276050 -0.061856 -0.605118 H -6.132994 0.416437 -2.306065 NMA-30water-NPT-pos-1_07378 FINAL SINGLE POINT ENERGY -248.231480635097 Magnitude (Debye) : 4.12159 C -2.656960 -1.372871 -0.384037 H -2.776809 -2.247302 0.317834 H -1.958460 -0.652423 0.064958 H -2.351619 -1.738663 -1.366203 C -4.023701 -0.726639 -0.454176 O -4.362358 -0.035243 0.527706 N -4.711160 -0.823749 -1.585233 H -4.398968 -1.516159 -2.270608 C -6.126214 -0.453999 -1.624021 H -6.793219 -1.274547 -1.805243 H -6.270288 -0.041621 -0.618250 H -6.153453 0.416853 -2.298453 NMA-30water-NPT-pos-1_07379 FINAL SINGLE POINT ENERGY -248.232406568015 Magnitude (Debye) : 4.11599 C -2.664028 -1.378057 -0.381376 H -2.754851 -2.266805 0.303276 H -1.939877 -0.681695 0.057108 H -2.358912 -1.725574 -1.378364 C -4.018172 -0.722918 -0.461802 O -4.350924 -0.034855 0.521781 N -4.707975 -0.829614 -1.586403 H -4.417744 -1.527052 -2.265874 C -6.124119 -0.453362 -1.624966 H -6.767213 -1.291676 -1.802270 H -6.270433 -0.022113 -0.634114 H -6.179921 0.411396 -2.292158 NMA-30water-NPT-pos-1_07380 FINAL SINGLE POINT ENERGY -248.232946373193 Magnitude (Debye) : 4.11043 C -2.671212 -1.384032 -0.378852 H -2.731207 -2.278358 0.282271 H -1.923435 -0.713769 0.047291 H -2.365197 -1.711977 -1.386043 C -4.011940 -0.718917 -0.469066 O -4.339644 -0.034281 0.515796 N -4.704938 -0.836148 -1.587612 H -4.437018 -1.536277 -2.261572 C -6.120920 -0.451509 -1.625323 H -6.741757 -1.310775 -1.802405 H -6.276568 -0.003911 -0.650160 H -6.211034 0.401241 -2.289615 NMA-30water-NPT-pos-1_07381 FINAL SINGLE POINT ENERGY -248.232559820043 Magnitude (Debye) : 4.10748 C -2.678215 -1.390846 -0.376919 H -2.707765 -2.284056 0.256731 H -1.909074 -0.746549 0.036742 H -2.370824 -1.698425 -1.388866 C -4.005078 -0.714762 -0.475832 O -4.328649 -0.033419 0.509823 N -4.702281 -0.843046 -1.588828 H -4.455288 -1.545908 -2.259465 C -6.116775 -0.448811 -1.625150 H -6.717484 -1.330498 -1.804827 H -6.288479 0.012597 -0.663806 H -6.245300 0.388057 -2.293299 NMA-30water-NPT-pos-1_07382 FINAL SINGLE POINT ENERGY -248.231131549370 Magnitude (Debye) : 4.10870 C -2.684773 -1.398372 -0.376016 H -2.686401 -2.287895 0.229819 H -1.896397 -0.777747 0.026812 H -2.375856 -1.685794 -1.387804 C -3.997679 -0.710573 -0.481994 O -4.318049 -0.032167 0.503926 N -4.700175 -0.850017 -1.590023 H -4.471379 -1.557514 -2.260717 C -6.111915 -0.445684 -1.624536 H -6.694433 -1.348721 -1.808439 H -6.305575 0.027010 -0.673240 H -6.281123 0.373161 -2.304929 NMA-30water-NPT-pos-1_07383 FINAL SINGLE POINT ENERGY -248.229000678227 Magnitude (Debye) : 4.11389 C -2.690646 -1.406348 -0.376490 H -2.668718 -2.294858 0.205187 H -1.885066 -0.805361 0.018717 H -2.380069 -1.675138 -1.384977 C -3.989841 -0.706469 -0.487494 O -4.307920 -0.030434 0.498167 N -4.698696 -0.856855 -1.591210 H -4.484694 -1.571326 -2.265173 C -6.106602 -0.442447 -1.623589 H -6.672521 -1.363250 -1.812060 H -6.326823 0.038735 -0.678036 H -6.316687 0.356796 -2.324721 NMA-30water-NPT-pos-1_07384 FINAL SINGLE POINT ENERGY -248.226835527264 Magnitude (Debye) : 4.12104 C -2.695591 -1.414496 -0.378523 H -2.655909 -2.309087 0.185717 H -1.875166 -0.828101 0.013322 H -2.383038 -1.667510 -1.383124 C -3.981661 -0.702574 -0.492334 O -4.298295 -0.028135 0.492611 N -4.697809 -0.863452 -1.592448 H -4.495178 -1.586089 -2.271297 C -6.101101 -0.439250 -1.622437 H -6.651924 -1.372516 -1.814600 H -6.350739 0.046975 -0.679236 H -6.349864 0.338050 -2.351153 NMA-30water-NPT-pos-1_07385 FINAL SINGLE POINT ENERGY -248.225091906589 Magnitude (Debye) : 4.12760 C -2.699346 -1.422696 -0.382074 H -2.648816 -2.331831 0.172285 H -1.867354 -0.845601 0.011047 H -2.384316 -1.663754 -1.384782 C -3.973243 -0.699016 -0.496576 O -4.289170 -0.025203 0.487324 N -4.697400 -0.869758 -1.593791 H -4.503082 -1.599711 -2.276851 C -6.095668 -0.436098 -1.621218 H -6.633245 -1.376002 -1.815196 H -6.375513 0.050936 -0.678840 H -6.378304 0.315502 -2.381411 NMA-30water-NPT-pos-1_07386 FINAL SINGLE POINT ENERGY -248.223892653037 Magnitude (Debye) : 4.13215 C -2.701639 -1.431068 -0.386941 H -2.648052 -2.360755 0.163507 H -1.862694 -0.858345 0.011887 H -2.383665 -1.664330 -1.391401 C -3.964705 -0.695923 -0.500336 O -4.280517 -0.021593 0.482369 N -4.697314 -0.875727 -1.595247 H -4.508698 -1.610244 -2.279830 C -6.090538 -0.432939 -1.620076 H -6.617499 -1.374381 -1.813277 H -6.399250 0.050156 -0.679035 H -6.399758 0.288097 -2.412251 NMA-30water-NPT-pos-1_07387 FINAL SINGLE POINT ENERGY -248.223264500032 Magnitude (Debye) : 4.13564 C -2.702225 -1.439898 -0.392888 H -2.654003 -2.391237 0.156687 H -1.862269 -0.867395 0.015521 H -2.381209 -1.669215 -1.402787 C -3.956195 -0.693414 -0.503757 O -4.272306 -0.017287 0.477794 N -4.697408 -0.881276 -1.596738 H -4.512208 -1.616648 -2.279186 C -6.085909 -0.429743 -1.619157 H -6.605970 -1.369360 -1.808565 H -6.420247 0.044773 -0.681481 H -6.412465 0.255767 -2.440836 NMA-30water-NPT-pos-1_07388 FINAL SINGLE POINT ENERGY -248.223309367217 Magnitude (Debye) : 4.14073 C -2.700954 -1.449496 -0.399760 H -2.666708 -2.418428 0.149081 H -1.866766 -0.874040 0.021454 H -2.377410 -1.677938 -1.417220 C -3.947893 -0.691581 -0.506975 O -4.264512 -0.012304 0.473614 N -4.697574 -0.886264 -1.598109 H -4.513619 -1.619155 -2.275129 C -6.081934 -0.426566 -1.618605 H -6.599944 -1.363253 -1.801013 H -6.437247 0.035670 -0.686872 H -6.415445 0.219627 -2.465314 NMA-30water-NPT-pos-1_07389 FINAL SINGLE POINT ENERGY -248.224073182538 Magnitude (Debye) : 4.15116 C -2.697819 -1.460082 -0.407502 H -2.685805 -2.438722 0.138733 H -1.876175 -0.879499 0.029169 H -2.372858 -1.689723 -1.432157 C -3.939992 -0.690477 -0.510088 O -4.257111 -0.006699 0.469797 N -4.697755 -0.890515 -1.599145 H -4.512780 -1.619195 -2.269037 C -6.078708 -0.423586 -1.618555 H -6.600342 -1.358314 -1.790697 H -6.449571 0.024469 -0.694782 H -6.408653 0.181852 -2.485128 NMA-30water-NPT-pos-1_07390 FINAL SINGLE POINT ENERGY -248.225389416282 Magnitude (Debye) : 4.17003 C -2.692966 -1.471723 -0.416131 H -2.710570 -2.450420 0.124797 H -1.889691 -0.884733 0.038243 H -2.368019 -1.703679 -1.445123 C -3.932674 -0.690103 -0.513129 O -4.250064 -0.000560 0.466255 N -4.697923 -0.893847 -1.599613 H -4.509470 -1.618875 -2.262943 C -6.076261 -0.421125 -1.619116 H -6.607356 -1.356014 -1.777722 H -6.457132 0.013375 -0.703793 H -6.392959 0.145353 -2.501075 NMA-30water-NPT-pos-1_07391 FINAL SINGLE POINT ENERGY -248.226959714271 Magnitude (Debye) : 4.19788 C -2.686676 -1.484312 -0.425686 H -2.740043 -2.453892 0.107596 H -1.905827 -0.890392 0.048415 H -2.363034 -1.718958 -1.454432 C -3.926086 -0.690414 -0.516076 O -4.243313 0.006002 0.462859 N -4.698064 -0.896139 -1.599318 H -4.503576 -1.620061 -2.258685 C -6.074565 -0.419619 -1.620347 H -6.620253 -1.356570 -1.762205 H -6.460291 0.004873 -0.711936 H -6.369977 0.113289 -2.515054 NMA-30water-NPT-pos-1_07392 FINAL SINGLE POINT ENERGY -248.228432096124 Magnitude (Debye) : 4.23235 C -2.679324 -1.497557 -0.436182 H -2.773197 -2.451461 0.088515 H -1.922701 -0.896909 0.059561 H -2.357637 -1.734880 -1.459603 C -3.920316 -0.691329 -0.518865 O -4.236774 0.012855 0.459461 N -4.698140 -0.897390 -1.598164 H -4.495310 -1.623408 -2.257017 C -6.073563 -0.419531 -1.622238 H -6.637450 -1.358961 -1.744359 H -6.459551 0.001293 -0.717421 H -6.341724 0.088446 -2.529405 NMA-30water-NPT-pos-1_07393 FINAL SINGLE POINT ENERGY -248.229574417832 Magnitude (Debye) : 4.26883 C -2.671311 -1.511013 -0.447569 H -2.809115 -2.446904 0.069704 H -1.938415 -0.904675 0.071577 H -2.351169 -1.751009 -1.461468 C -3.915380 -0.692744 -0.521422 O -4.230331 0.019857 0.455920 N -4.698078 -0.897739 -1.596173 H -4.485315 -1.627967 -2.257269 C -6.073200 -0.421225 -1.624719 H -6.656860 -1.361395 -1.724609 H -6.455177 0.004360 -0.719461 H -6.310169 0.072572 -2.545827 NMA-30water-NPT-pos-1_07394 FINAL SINGLE POINT ENERGY -248.230427475922 Magnitude (Debye) : 4.30220 C -2.663020 -1.524163 -0.459693 H -2.847066 -2.444336 0.053438 H -1.951416 -0.914246 0.084221 H -2.342685 -1.767173 -1.461954 C -3.911225 -0.694542 -0.523685 O -4.223854 0.026861 0.452120 N -4.697774 -0.897421 -1.593454 H -4.474552 -1.631691 -2.257798 C -6.073444 -0.424853 -1.627691 H -6.676335 -1.361951 -1.703649 H -6.446971 0.014873 -0.718778 H -6.276919 0.065919 -2.564353 NMA-30water-NPT-pos-1_07395 FINAL SINGLE POINT ENERGY -248.231135344155 Magnitude (Debye) : 4.32861 C -2.654796 -1.536565 -0.472260 H -2.886307 -2.446573 0.041174 H -1.960683 -0.926430 0.097008 H -2.331182 -1.783418 -1.463503 C -3.907743 -0.696605 -0.525616 O -4.217206 0.033729 0.447978 N -4.697127 -0.896694 -1.590147 H -4.464018 -1.632443 -2.256892 C -6.074276 -0.430304 -1.631070 H -6.694087 -1.359174 -1.682409 H -6.434345 0.032633 -0.717473 H -6.243218 0.067244 -2.583074 NMA-30water-NPT-pos-1_07396 FINAL SINGLE POINT ENERGY -248.231735171580 Magnitude (Debye) : 4.34632 C -2.646963 -1.547990 -0.484859 H -2.925662 -2.453879 0.032787 H -1.965736 -0.942215 0.109218 H -2.315925 -1.799849 -1.468164 C -3.904798 -0.698819 -0.527194 O -4.210268 0.040333 0.443446 N -4.696083 -0.895776 -1.586379 H -4.454461 -1.628900 -2.253561 C -6.075651 -0.437236 -1.634795 H -6.709022 -1.352478 -1.661928 H -6.416652 0.056625 -0.718345 H -6.210200 0.074287 -2.598893 NMA-30water-NPT-pos-1_07397 FINAL SINGLE POINT ENERGY -248.232073857766 Magnitude (Debye) : 4.35570 C -2.639839 -1.558451 -0.497065 H -2.963266 -2.464115 0.026604 H -1.966498 -0.962549 0.120025 H -2.296804 -1.816415 -1.476651 C -3.902240 -0.701071 -0.528411 O -4.202962 0.046562 0.438503 N -4.694664 -0.894816 -1.582242 H -4.446194 -1.621042 -2.247951 C -6.077463 -0.445137 -1.638811 H -6.720942 -1.342356 -1.643204 H -6.393570 0.085309 -0.724054 H -6.179112 0.084413 -2.608754 NMA-30water-NPT-pos-1_07398 FINAL SINGLE POINT ENERGY -248.232035077219 Magnitude (Debye) : 4.35857 C -2.633710 -1.568126 -0.508562 H -2.996799 -2.474120 0.020195 H -1.963125 -0.988084 0.128680 H -2.274530 -1.832742 -1.487924 C -3.899920 -0.703257 -0.529253 O -4.195254 0.052332 0.433148 N -4.692974 -0.893891 -1.577794 H -4.439027 -1.610183 -2.241364 C -6.079521 -0.453405 -1.643052 H -6.730570 -1.330334 -1.627038 H -6.365345 0.116931 -0.736453 H -6.151351 0.095169 -2.610679 NMA-30water-NPT-pos-1_07399 FINAL SINGLE POINT ENERGY -248.231696531444 Magnitude (Debye) : 4.35727 C -2.628793 -1.577246 -0.519199 H -3.024032 -2.481191 0.011295 H -1.955873 -1.019000 0.134682 H -2.250549 -1.848144 -1.499601 C -3.897687 -0.705280 -0.529696 O -4.187148 0.057589 0.427398 N -4.691174 -0.893029 -1.573073 H -4.432367 -1.598548 -2.235884 C -6.081555 -0.461426 -1.647428 H -6.739345 -1.318631 -1.613911 H -6.332867 0.149787 -0.756225 H -6.128345 0.104642 -2.604344 NMA-30water-NPT-pos-1_07400 FINAL SINGLE POINT ENERGY -248.231278085567 Magnitude (Debye) : 4.35382 C -2.625212 -1.586005 -0.528965 H -3.043354 -2.483965 -0.001602 H -1.945032 -1.054935 0.137876 H -2.226710 -1.861816 -1.508951 C -3.895384 -0.707055 -0.529722 O -4.178675 0.062308 0.421290 N -4.689445 -0.892261 -1.568140 H -4.425494 -1.588410 -2.233603 C -6.083253 -0.468670 -1.651820 H -6.748905 -1.309474 -1.603937 H -6.297603 0.182419 -0.782766 H -6.111368 0.111676 -2.591270 NMA-30water-NPT-pos-1_07401 FINAL SINGLE POINT ENERGY -248.230826353499 Magnitude (Debye) : 4.34901 C -2.622986 -1.594503 -0.537931 H -3.054110 -2.482738 -0.018980 H -1.930923 -1.095048 0.138443 H -2.204850 -1.873054 -1.513890 C -3.892841 -0.708522 -0.529332 O -4.169869 0.066495 0.414892 N -4.687927 -0.891680 -1.563123 H -4.417937 -1.581065 -2.235659 C -6.084320 -0.474779 -1.656072 H -6.760374 -1.304231 -1.596906 H -6.261427 0.213753 -0.814285 H -6.101365 0.115949 -2.574702 NMA-30water-NPT-pos-1_07402 FINAL SINGLE POINT ENERGY -248.230000944550 Magnitude (Debye) : 4.34210 C -2.622035 -1.602711 -0.546184 H -3.056772 -2.479479 -0.040253 H -1.913957 -1.138159 0.136788 H -2.186448 -1.881422 -1.513628 C -3.889883 -0.709655 -0.528570 O -4.160760 0.070181 0.408302 N -4.686689 -0.891471 -1.558245 H -4.409755 -1.576251 -2.241629 C -6.084542 -0.479629 -1.659991 H -6.773746 -1.302779 -1.592386 H -6.226392 0.243138 -0.848105 H -6.098825 0.117872 -2.559149 NMA-30water-NPT-pos-1_07403 FINAL SINGLE POINT ENERGY -248.228587284474 Magnitude (Debye) : 4.33139 C -2.622183 -1.610465 -0.553786 H -3.052918 -2.477596 -0.063891 H -1.894738 -1.182933 0.133378 H -2.172388 -1.886820 -1.508921 C -3.886338 -0.710469 -0.527536 O -4.151361 0.073420 0.401656 N -4.685718 -0.891876 -1.553795 H -4.401486 -1.572444 -2.249739 C -6.083812 -0.483283 -1.663377 H -6.787796 -1.303543 -1.589835 H -6.194485 0.270264 -0.881164 H -6.103753 0.118182 -2.549437 NMA-30water-NPT-pos-1_07404 FINAL SINGLE POINT ENERGY -248.226977474900 Magnitude (Debye) : 4.31538 C -2.623190 -1.617505 -0.560740 H -3.044924 -2.481285 -0.087811 H -1.874145 -1.228037 0.128595 H -2.162855 -1.889473 -1.501972 C -3.882058 -0.711019 -0.526379 O -4.141677 0.076286 0.395109 N -4.684953 -0.893125 -1.550062 H -4.393852 -1.567780 -2.257733 C -6.082116 -0.485870 -1.666094 H -6.800561 -1.304190 -1.588645 H -6.167415 0.294941 -0.910637 H -6.115698 0.117220 -2.549302 NMA-30water-NPT-pos-1_07405 FINAL SINGLE POINT ENERGY -248.226016584474 Magnitude (Debye) : 4.29372 C -2.624811 -1.623584 -0.566960 H -3.035258 -2.494223 -0.110125 H -1.853357 -1.272245 0.122669 H -2.157426 -1.889827 -1.495986 C -3.876944 -0.711402 -0.525290 O -4.131713 0.078866 0.388830 N -4.684325 -0.895369 -1.547265 H -4.387412 -1.560974 -2.263826 C -6.079509 -0.487433 -1.668138 H -6.810077 -1.302534 -1.588153 H -6.146482 0.316844 -0.934512 H -6.133799 0.114242 -2.560063 NMA-30water-NPT-pos-1_07406 FINAL SINGLE POINT ENERGY -248.226180626173 Magnitude (Debye) : 4.26764 C -2.626860 -1.628630 -0.572268 H -3.025585 -2.517876 -0.130049 H -1.833756 -1.314466 0.115720 H -2.155394 -1.888358 -1.494336 C -3.870969 -0.711739 -0.524472 O -4.121491 0.081257 0.382978 N -4.683792 -0.898649 -1.545507 H -4.382334 -1.551838 -2.267331 C -6.076094 -0.487859 -1.669670 H -6.814996 -1.297228 -1.587636 H -6.132533 0.335375 -0.951906 H -6.156770 0.107351 -2.580197 NMA-30water-NPT-pos-1_07407 FINAL SINGLE POINT ENERGY -248.227162548912 Magnitude (Debye) : 4.24010 C -2.629231 -1.632851 -0.576459 H -3.016291 -2.550480 -0.148330 H -1.816740 -1.353731 0.107851 H -2.156266 -1.885316 -1.499467 C -3.864183 -0.712159 -0.524111 O -4.111052 0.083552 0.377684 N -4.683348 -0.902895 -1.544765 H -4.378333 -1.541372 -2.268873 C -6.072003 -0.486916 -1.670956 H -6.814919 -1.288086 -1.586318 H -6.125955 0.349752 -0.963011 H -6.182905 0.094211 -2.606100 NMA-30water-NPT-pos-1_07408 FINAL SINGLE POINT ENERGY -248.228343640073 Magnitude (Debye) : 4.21573 C -2.631846 -1.636710 -0.579413 H -3.006804 -2.587624 -0.166781 H -1.803470 -1.389152 0.099250 H -2.160196 -1.880533 -1.511993 C -3.856707 -0.712775 -0.524353 O -4.100448 0.085834 0.373039 N -4.683013 -0.907943 -1.544900 H -4.374759 -1.531464 -2.270167 C -6.067378 -0.484354 -1.672294 H -6.810440 -1.276102 -1.583379 H -6.126682 0.359276 -0.968785 H -6.210180 0.073014 -2.633427 NMA-30water-NPT-pos-1_07409 FINAL SINGLE POINT ENERGY -248.229440219741 Magnitude (Debye) : 4.20000 C -2.634607 -1.640782 -0.581193 H -2.996361 -2.623962 -0.187348 H -1.794650 -1.419912 0.090265 H -2.168016 -1.873418 -1.530506 C -3.848715 -0.713668 -0.525292 O -4.089731 0.088157 0.369082 N -4.682803 -0.913589 -1.545707 H -4.370868 -1.524199 -2.273337 C -6.062347 -0.480001 -1.673939 H -6.802945 -1.263192 -1.577978 H -6.134203 0.363658 -0.970540 H -6.236471 0.043129 -2.658273 NMA-30water-NPT-pos-1_07410 FINAL SINGLE POINT ENERGY -248.230617449634 Magnitude (Debye) : 4.19751 C -2.637383 -1.645591 -0.582047 H -2.984590 -2.654833 -0.211366 H -1.790370 -1.445275 0.081438 H -2.180815 -1.863192 -1.552205 C -3.840414 -0.714878 -0.526965 O -4.078940 0.090548 0.365800 N -4.682690 -0.919646 -1.546982 H -4.366236 -1.520982 -2.279891 C -6.057022 -0.473836 -1.676069 H -6.794156 -1.251685 -1.569299 H -6.147605 0.363238 -0.969601 H -6.259804 0.005288 -2.677921 NMA-30water-NPT-pos-1_07411 FINAL SINGLE POINT ENERGY -248.231944563697 Magnitude (Debye) : 4.20998 C -2.640045 -1.651505 -0.582340 H -2.971731 -2.677229 -0.239270 H -1.790079 -1.464630 0.073467 H -2.199353 -1.849169 -1.573905 C -3.832027 -0.716403 -0.529357 O -4.068089 0.092998 0.363139 N -4.682575 -0.925994 -1.548593 H -4.361102 -1.521866 -2.289857 C -6.051512 -0.466040 -1.678751 H -6.785485 -1.243613 -1.556649 H -6.165643 0.359053 -0.967095 H -6.278591 -0.038569 -2.691205 NMA-30water-NPT-pos-1_07412 FINAL SINGLE POINT ENERGY -248.233140926936 Magnitude (Debye) : 4.23517 C -2.642494 -1.658667 -0.582473 H -2.958604 -2.690222 -0.270587 H -1.792712 -1.477560 0.067103 H -2.223627 -1.830973 -1.592940 C -3.823773 -0.718208 -0.532409 O -4.057162 0.095468 0.361008 N -4.682291 -0.932576 -1.550490 H -4.356371 -1.525587 -2.301702 C -6.045944 -0.457003 -1.681925 H -6.777440 -1.240024 -1.539592 H -6.186843 0.352710 -0.963888 H -6.291820 -0.085622 -2.698632 NMA-30water-NPT-pos-1_07413 FINAL SINGLE POINT ENERGY -248.233529330912 Magnitude (Debye) : 4.26760 C -2.644665 -1.666977 -0.582808 H -2.946498 -2.695090 -0.304070 H -1.796984 -1.483919 0.062952 H -2.252703 -1.808614 -1.607729 C -3.815864 -0.720232 -0.536018 O -4.046121 0.097895 0.359286 N -4.681641 -0.939358 -1.552663 H -4.353249 -1.530245 -2.313108 C -6.040462 -0.447295 -1.685390 H -6.769421 -1.240650 -1.518112 H -6.209617 0.346098 -0.960669 H -6.299188 -0.132642 -2.702242 NMA-30water-NPT-pos-1_07414 FINAL SINGLE POINT ENERGY -248.232625632722 Magnitude (Debye) : 4.30048 C -2.646515 -1.676098 -0.583618 H -2.937017 -2.695208 -0.337914 H -1.801798 -1.483911 0.061264 H -2.284774 -1.782480 -1.618027 C -3.808497 -0.722401 -0.540045 O -4.034923 0.100198 0.357830 N -4.680454 -0.946277 -1.555083 H -4.352753 -1.534167 -2.322020 C -6.035219 -0.437568 -1.688828 H -6.760051 -1.244107 -1.492703 H -6.232365 0.341039 -0.958117 H -6.301097 -0.176529 -2.705104 NMA-30water-NPT-pos-1_07415 FINAL SINGLE POINT ENERGY -248.230528298433 Magnitude (Debye) : 4.32796 C -2.648009 -1.685516 -0.585052 H -2.931815 -2.695439 -0.370099 H -1.806600 -1.478166 0.061767 H -2.317407 -1.753249 -1.624850 C -3.801866 -0.724636 -0.544317 O -4.023535 0.102295 0.356486 N -4.678636 -0.953205 -1.557664 H -4.355365 -1.536512 -2.327440 C -6.030357 -0.428444 -1.691876 H -6.747823 -1.248441 -1.464357 H -6.253537 0.338996 -0.957055 H -6.298455 -0.214834 -2.710334 NMA-30water-NPT-pos-1_07416 FINAL SINGLE POINT ENERGY -248.227982606002 Magnitude (Debye) : 4.34670 C -2.649122 -1.694672 -0.587126 H -2.932162 -2.700637 -0.398882 H -1.811513 -1.467771 0.063675 H -2.347908 -1.721797 -1.630071 C -3.796148 -0.726862 -0.548637 O -4.011950 0.104105 0.355099 N -4.676186 -0.959944 -1.560251 H -4.360894 -1.537519 -2.329745 C -6.026003 -0.420420 -1.694238 H -6.731701 -1.251729 -1.434427 H -6.271678 0.340949 -0.958478 H -6.292281 -0.246091 -2.719822 NMA-30water-NPT-pos-1_07417 FINAL SINGLE POINT ENERGY -248.225642269905 Magnitude (Debye) : 4.35643 C -2.649861 -1.703148 -0.589760 H -2.938369 -2.713474 -0.423287 H -1.817177 -1.454210 0.065892 H -2.373760 -1.689129 -1.635657 C -3.791489 -0.729024 -0.552805 O -4.000181 0.105560 0.353525 N -4.673177 -0.966240 -1.562628 H -4.368549 -1.538388 -2.330532 C -6.022249 -0.413835 -1.695778 H -6.711462 -1.252517 -1.404422 H -6.285468 0.347436 -0.963444 H -6.283352 -0.269802 -2.733339 NMA-30water-NPT-pos-1_07418 FINAL SINGLE POINT ENERGY -248.223694205589 Magnitude (Debye) : 4.35969 C -2.650292 -1.710802 -0.592851 H -2.949443 -2.732925 -0.443271 H -1.824368 -1.439213 0.067348 H -2.392990 -1.656374 -1.642785 C -3.787988 -0.731089 -0.556638 O -3.988252 0.106609 0.351638 N -4.669724 -0.971814 -1.564566 H -4.377229 -1.540799 -2.331965 C -6.019133 -0.408872 -1.696541 H -6.687817 -1.250072 -1.375761 H -6.293776 0.358679 -0.972863 H -6.272116 -0.286175 -2.748640 NMA-30water-NPT-pos-1_07419 FINAL SINGLE POINT ENERGY -248.221972486075 Magnitude (Debye) : 4.36072 C -2.650540 -1.717733 -0.596361 H -2.963311 -2.754809 -0.459458 H -1.833589 -1.424529 0.067319 H -2.404376 -1.624811 -1.651276 C -3.785683 -0.733057 -0.559990 O -3.976197 0.107224 0.349349 N -4.665943 -0.976427 -1.565890 H -4.385961 -1.546135 -2.335711 C -6.016611 -0.405578 -1.696695 H -6.662361 -1.244489 -1.349542 H -6.295735 0.374681 -0.987327 H -6.258866 -0.295817 -2.762469 NMA-30water-NPT-pos-1_07420 FINAL SINGLE POINT ENERGY -248.220600043640 Magnitude (Debye) : 4.36355 C -2.650760 -1.724123 -0.600357 H -2.977485 -2.773862 -0.472701 H -1.844813 -1.411708 0.065617 H -2.407432 -1.595872 -1.659699 C -3.784545 -0.734968 -0.562769 O -3.964052 0.107401 0.346603 N -4.661922 -0.979933 -1.566561 H -4.394267 -1.554734 -2.341935 C -6.014546 -0.403883 -1.696453 H -6.637404 -1.236637 -1.326367 H -6.290784 0.395263 -1.007010 H -6.243981 -0.299542 -2.771808 NMA-30water-NPT-pos-1_07421 FINAL SINGLE POINT ENERGY -248.219894264107 Magnitude (Debye) : 4.37032 C -2.651103 -1.730096 -0.604978 H -2.989739 -2.785734 -0.483779 H -1.857407 -1.401944 0.062642 H -2.402280 -1.571028 -1.666037 C -3.784477 -0.736900 -0.564939 O -3.951854 0.107160 0.343391 N -4.657716 -0.982303 -1.566685 H -4.402200 -1.565676 -2.349033 C -6.012716 -0.403615 -1.695999 H -6.615645 -1.227923 -1.306277 H -6.278684 0.420007 -1.031671 H -6.228068 -0.298301 -2.774792 NMA-30water-NPT-pos-1_07422 FINAL SINGLE POINT ENERGY -248.220167934814 Magnitude (Debye) : 4.38080 C -2.651684 -1.735650 -0.610374 H -2.998539 -2.788110 -0.493269 H -1.870275 -1.396023 0.059272 H -2.389494 -1.551617 -1.668502 C -3.785325 -0.738956 -0.566517 O -3.939638 0.106545 0.339738 N -4.653375 -0.983589 -1.566474 H -4.410039 -1.577269 -2.354354 C -6.010851 -0.404529 -1.695434 H -6.599702 -1.219827 -1.288864 H -6.259499 0.448154 -1.060727 H -6.211983 -0.293145 -2.771185 NMA-30water-NPT-pos-1_07423 FINAL SINGLE POINT ENERGY -248.221424621444 Magnitude (Debye) : 4.39311 C -2.652559 -1.740643 -0.616642 H -3.003265 -2.781135 -0.501519 H -1.882147 -1.394358 0.056654 H -2.369947 -1.538645 -1.666151 C -3.786890 -0.741251 -0.567562 O -3.927441 0.105617 0.335702 N -4.648977 -0.983881 -1.566160 H -4.417925 -1.587866 -2.355361 C -6.008685 -0.406355 -1.694747 H -6.591568 -1.213292 -1.273552 H -6.233586 0.478516 -1.093334 H -6.196784 -0.285201 -2.762471 NMA-30water-NPT-pos-1_07424 FINAL SINGLE POINT ENERGY -248.223179744722 Magnitude (Debye) : 4.40472 C -2.653701 -1.744803 -0.623785 H -3.004292 -2.767448 -0.508644 H -1.891950 -1.397105 0.055907 H -2.344670 -1.532649 -1.659181 C -3.788952 -0.743902 -0.568158 O -3.915313 0.104450 0.331363 N -4.644660 -0.983257 -1.565929 H -4.425652 -1.596541 -2.350577 C -6.006017 -0.408838 -1.693811 H -6.592142 -1.208188 -1.259954 H -6.201590 0.509467 -1.128447 H -6.183625 -0.275631 -2.751545 NMA-30water-NPT-pos-1_07425 FINAL SINGLE POINT ENERGY -248.224811392957 Magnitude (Debye) : 4.41352 C -2.654995 -1.747759 -0.631686 H -3.002918 -2.751817 -0.514554 H -1.899137 -1.404283 0.057841 H -2.314717 -1.533635 -1.648913 C -3.791283 -0.747006 -0.568408 O -3.903321 0.103124 0.326815 N -4.640619 -0.981761 -1.565885 H -4.432645 -1.603465 -2.340044 C -6.002744 -0.411765 -1.692428 H -6.601054 -1.203199 -1.248088 H -6.164450 0.539068 -1.164839 H -6.173592 -0.265616 -2.741948 NMA-30water-NPT-pos-1_07426 FINAL SINGLE POINT ENERGY -248.226136652844 Magnitude (Debye) : 4.41844 C -2.656250 -1.749121 -0.640120 H -3.000999 -2.740013 -0.519044 H -1.903851 -1.415849 0.062771 H -2.281068 -1.541104 -1.637490 C -3.793656 -0.750631 -0.568428 O -3.891536 0.101720 0.322163 N -4.637087 -0.979404 -1.566042 H -4.438079 -1.609924 -2.325259 C -5.998850 -0.414948 -1.690437 H -6.616846 -1.196211 -1.238319 H -6.123385 0.565330 -1.201122 H -6.167481 -0.256382 -2.736649 NMA-30water-NPT-pos-1_07427 FINAL SINGLE POINT ENERGY -248.227508977475 Magnitude (Debye) : 4.41971 C -2.657259 -1.748644 -0.648783 H -3.000187 -2.736666 -0.522021 H -1.906855 -1.431691 0.070489 H -2.244629 -1.554208 -1.627275 C -3.795849 -0.754808 -0.568331 O -3.880030 0.100310 0.317513 N -4.634288 -0.976181 -1.566355 H -4.441092 -1.617941 -2.308604 C -5.994384 -0.418193 -1.687825 H -6.637395 -1.185011 -1.231097 H -6.079859 0.586534 -1.235794 H -6.165621 -0.249266 -2.736874 NMA-30water-NPT-pos-1_07428 FINAL SINGLE POINT ENERGY -248.229114109516 Magnitude (Debye) : 4.41836 C -2.657862 -1.746400 -0.657342 H -3.001114 -2.742973 -0.523798 H -1.909293 -1.451550 0.080378 H -2.206408 -1.571958 -1.620067 C -3.797647 -0.759522 -0.568230 O -3.868862 0.098958 0.312966 N -4.632401 -0.972127 -1.566780 H -4.441078 -1.629473 -2.292313 C -5.989430 -0.421274 -1.684777 H -6.660408 -1.167922 -1.226649 H -6.035512 0.601527 -1.267330 H -6.167807 -0.245690 -2.741656 NMA-30water-NPT-pos-1_07429 FINAL SINGLE POINT ENERGY -248.230359951638 Magnitude (Debye) : 4.41548 C -2.657960 -1.742821 -0.665508 H -3.003158 -2.756080 -0.525215 H -1.912384 -1.474944 0.091590 H -2.167757 -1.593411 -1.616423 C -3.798862 -0.764716 -0.568225 O -3.858076 0.097708 0.308612 N -4.631515 -0.967382 -1.567344 H -4.437970 -1.645399 -2.277376 C -5.984082 -0.423940 -1.681637 H -6.683834 -1.144203 -1.224763 H -5.992059 0.609946 -1.294298 H -6.173390 -0.246981 -2.748427 NMA-30water-NPT-pos-1_07430 FINAL SINGLE POINT ENERGY -248.230762489767 Magnitude (Debye) : 4.41180 C -2.657478 -1.738560 -0.673081 H -3.005026 -2.770750 -0.527448 H -1.917138 -1.501112 0.103237 H -2.130508 -1.617680 -1.615470 C -3.799340 -0.770286 -0.568401 O -3.847698 0.096587 0.304524 N -4.631613 -0.962222 -1.568172 H -4.432369 -1.664925 -2.263095 C -5.978434 -0.425944 -1.678812 H -6.706136 -1.114161 -1.224695 H -5.951168 0.612316 -1.315480 H -6.181454 -0.254093 -2.754170 NMA-30water-NPT-pos-1_07431 FINAL SINGLE POINT ENERGY -248.230309427040 Magnitude (Debye) : 4.40790 C -2.656323 -1.734302 -0.679961 H -3.005547 -2.781753 -0.531653 H -1.924162 -1.529017 0.114559 H -2.096813 -1.643824 -1.615370 C -3.798973 -0.776085 -0.568822 O -3.837738 0.095600 0.300751 N -4.632574 -0.957037 -1.569439 H -4.425422 -1.685883 -2.247675 C -5.972574 -0.427070 -1.676676 H -6.726414 -1.079051 -1.225203 H -5.914335 0.610023 -1.329987 H -6.191002 -0.267378 -2.756456 NMA-30water-NPT-pos-1_07432 FINAL SINGLE POINT ENERGY -248.229442243385 Magnitude (Debye) : 4.40440 C -2.654396 -1.730635 -0.686122 H -3.004174 -2.785497 -0.538701 H -1.933552 -1.557411 0.125059 H -2.068712 -1.670725 -1.614134 C -3.797709 -0.781921 -0.569528 O -3.828203 0.094730 0.297316 N -4.634200 -0.952245 -1.571292 H -4.418521 -1.705693 -2.229337 C -5.966593 -0.427163 -1.675506 H -6.744350 -1.040786 -1.224686 H -5.882787 0.605112 -1.337362 H -6.201122 -0.286491 -2.754070 NMA-30water-NPT-pos-1_07433 FINAL SINGLE POINT ENERGY -248.228664529688 Magnitude (Debye) : 4.40164 C -2.651619 -1.727987 -0.691564 H -3.001145 -2.780699 -0.549044 H -1.944899 -1.584942 0.134585 H -2.047641 -1.697061 -1.610393 C -3.795554 -0.787574 -0.570542 O -3.819099 0.093939 0.294212 N -4.636251 -0.948222 -1.573777 H -4.412991 -1.722392 -2.207247 C -5.960609 -0.426129 -1.675432 H -6.759965 -1.001545 -1.221430 H -5.857425 0.599898 -1.337674 H -6.211115 -0.310431 -2.747253 NMA-30water-NPT-pos-1_07434 FINAL SINGLE POINT ENERGY -248.227983481968 Magnitude (Debye) : 4.39892 C -2.647975 -1.726596 -0.696279 H -2.997454 -2.768505 -0.562683 H -1.957378 -1.610283 0.143310 H -2.034059 -1.721387 -1.603875 C -3.792567 -0.792800 -0.571875 O -3.810443 0.093175 0.291409 N -4.638479 -0.945231 -1.576819 H -4.409868 -1.735308 -2.181931 C -5.954780 -0.423928 -1.676422 H -6.773231 -0.963360 -1.213922 H -5.838805 0.596447 -1.331602 H -6.220584 -0.337698 -2.737614 NMA-30water-NPT-pos-1_07435 FINAL SINGLE POINT ENERGY -248.227000163456 Magnitude (Debye) : 4.39417 C -2.643512 -1.726498 -0.700224 H -2.994737 -2.752282 -0.579199 H -1.969917 -1.632274 0.151634 H -2.027268 -1.742254 -1.595575 C -3.788839 -0.797354 -0.573538 O -3.802258 0.092375 0.288860 N -4.640649 -0.943404 -1.580223 H -4.409776 -1.745320 -2.155217 C -5.949307 -0.420549 -1.678275 H -6.783704 -0.927813 -1.201157 H -5.827164 0.596079 -1.320479 H -6.229466 -0.366533 -2.727720 NMA-30water-NPT-pos-1_07436 FINAL SINGLE POINT ENERGY -248.225624721018 Magnitude (Debye) : 4.38457 C -2.638341 -1.727552 -0.703310 H -2.995017 -2.736954 -0.597853 H -1.981428 -1.650055 0.159997 H -2.025494 -1.758356 -1.587590 C -3.784476 -0.801011 -0.575540 O -3.794565 0.091482 0.286511 N -4.642562 -0.942731 -1.583714 H -4.412942 -1.754624 -2.129778 C -5.944420 -0.415983 -1.680668 H -6.790387 -0.895951 -1.182841 H -5.822427 0.599107 -1.306255 H -6.237960 -0.395176 -2.720330 NMA-30water-NPT-pos-1_07437 FINAL SINGLE POINT ENERGY -248.224488586098 Magnitude (Debye) : 4.36788 C -2.632625 -1.729526 -0.705402 H -3.000191 -2.727569 -0.617797 H -1.991018 -1.663177 0.168662 H -2.026281 -1.768652 -1.582585 C -3.779581 -0.803582 -0.577899 O -3.787381 0.090445 0.284305 N -4.644050 -0.943113 -1.587000 H -4.419354 -1.765909 -2.108332 C -5.940353 -0.410222 -1.683238 H -6.791910 -0.868396 -1.159430 H -5.824193 0.604961 -1.291319 H -6.246329 -0.422079 -2.717376 NMA-30water-NPT-pos-1_07438 FINAL SINGLE POINT ENERGY -248.224468566998 Magnitude (Debye) : 4.34311 C -2.626566 -1.732254 -0.706366 H -3.011248 -2.727235 -0.638313 H -1.998135 -1.671666 0.177551 H -2.027230 -1.772441 -1.582862 C -3.774239 -0.804942 -0.580636 O -3.780704 0.089230 0.282194 N -4.644970 -0.944436 -1.589851 H -4.429048 -1.781051 -2.092686 C -5.937314 -0.403269 -1.685682 H -6.786931 -0.845523 -1.132004 H -5.831704 0.612608 -1.278214 H -6.254664 -0.445978 -2.719134 NMA-30water-NPT-pos-1_07439 FINAL SINGLE POINT ENERGY -248.225696295399 Magnitude (Debye) : 4.31150 C -2.620394 -1.735760 -0.706139 H -3.027584 -2.735560 -0.658916 H -2.002593 -1.676008 0.186208 H -2.026845 -1.769393 -1.589288 C -3.768514 -0.805042 -0.583779 O -3.774520 0.087826 0.280136 N -4.645199 -0.946648 -1.592149 H -4.442322 -1.799985 -2.083096 C -5.935458 -0.395176 -1.687807 H -6.774543 -0.827610 -1.102039 H -5.843852 0.621055 -1.269285 H -6.262777 -0.465865 -2.724076 NMA-30water-NPT-pos-1_07440 FINAL SINGLE POINT ENERGY -248.227486719262 Magnitude (Debye) : 4.27607 C -2.614331 -1.740251 -0.704807 H -3.046983 -2.748931 -0.679246 H -2.004473 -1.677056 0.193917 H -2.025027 -1.759539 -1.600678 C -3.762454 -0.803917 -0.587355 O -3.768800 0.086249 0.278103 N -4.644642 -0.949768 -1.593896 H -4.459639 -1.820603 -2.078360 C -5.934855 -0.386070 -1.689527 H -6.754552 -0.814902 -1.071134 H -5.859264 0.629745 -1.266380 H -6.270301 -0.480957 -2.729519 NMA-30water-NPT-pos-1_07441 FINAL SINGLE POINT ENERGY -248.229236008738 Magnitude (Debye) : 4.24159 C -2.608570 -1.745971 -0.702609 H -3.066326 -2.762381 -0.698889 H -2.003991 -1.675878 0.199905 H -2.022870 -1.743295 -1.614113 C -3.756095 -0.801682 -0.591393 O -3.763513 0.084536 0.276078 N -4.643266 -0.953827 -1.595166 H -4.481284 -1.839739 -2.076524 C -5.935477 -0.376157 -1.690812 H -6.727574 -0.807588 -1.040770 H -5.876438 0.638745 -1.270649 H -6.276919 -0.490729 -2.732645 NMA-30water-NPT-pos-1_07442 FINAL SINGLE POINT ENERGY -248.230854552151 Magnitude (Debye) : 4.21284 C -2.603265 -1.753063 -0.699877 H -3.082514 -2.771545 -0.717326 H -2.001375 -1.673610 0.203554 H -2.021958 -1.721479 -1.625980 C -3.749467 -0.798524 -0.595913 O -3.758629 0.082749 0.274050 N -4.641113 -0.958784 -1.596057 H -4.507052 -1.854528 -2.075694 C -5.937189 -0.365706 -1.691647 H -6.694974 -0.805720 -1.012125 H -5.893913 0.648729 -1.282454 H -6.282578 -0.495014 -2.731396 NMA-30water-NPT-pos-1_07443 FINAL SINGLE POINT ENERGY -248.232477941353 Magnitude (Debye) : 4.19342 C -2.598545 -1.761492 -0.696950 H -3.093152 -2.773820 -0.734004 H -1.996804 -1.671328 0.204549 H -2.023622 -1.695262 -1.633121 C -3.742599 -0.794679 -0.600929 O -3.754130 0.080961 0.272015 N -4.638309 -0.964479 -1.596649 H -4.536152 -1.863433 -2.074608 C -5.939766 -0.355028 -1.691988 H -6.658655 -0.809090 -0.986006 H -5.910416 0.660762 -1.301410 H -6.287610 -0.494090 -2.725017 NMA-30water-NPT-pos-1_07444 FINAL SINGLE POINT ENERGY -248.233800078854 Magnitude (Debye) : 4.18469 C -2.594510 -1.771025 -0.694104 H -3.096948 -2.768822 -0.748456 H -1.990417 -1.669966 0.202928 H -2.028474 -1.666048 -1.633632 C -3.735527 -0.790420 -0.606439 O -3.750004 0.079255 0.269972 N -4.635030 -0.970611 -1.596986 H -4.567320 -1.866725 -2.072901 C -5.942913 -0.344427 -1.691736 H -6.620784 -0.817088 -0.962898 H -5.924967 0.675892 -1.326522 H -6.292749 -0.488731 -2.714253 NMA-30water-NPT-pos-1_07445 FINAL SINGLE POINT ENERGY -248.234062650336 Magnitude (Debye) : 4.18598 C -2.591217 -1.781248 -0.691506 H -3.093922 -2.758482 -0.760431 H -1.982341 -1.670266 0.199050 H -2.036217 -1.635287 -1.627211 C -3.728296 -0.786033 -0.612418 O -3.746250 0.077711 0.267916 N -4.631482 -0.976765 -1.597073 H -4.599062 -1.866391 -2.071061 C -5.946303 -0.334164 -1.690723 H -6.583514 -0.828616 -0.943079 H -5.936902 0.694651 -1.356400 H -6.299046 -0.480168 -2.701176 NMA-30water-NPT-pos-1_07446 FINAL SINGLE POINT ENERGY -248.232572346805 Magnitude (Debye) : 4.19549 C -2.588663 -1.791590 -0.689199 H -3.085453 -2.746890 -0.770002 H -1.972747 -1.672757 0.193512 H -2.045693 -1.604303 -1.615153 C -3.720960 -0.781796 -0.618809 O -3.742861 0.076397 0.265840 N -4.627859 -0.982475 -1.596896 H -4.629913 -1.865428 -2.070066 C -5.949608 -0.324417 -1.688738 H -6.548786 -0.842073 -0.926741 H -5.945841 0.716617 -1.389475 H -6.307646 -0.469947 -2.688579 NMA-30water-NPT-pos-1_07447 FINAL SINGLE POINT ENERGY -248.229486168303 Magnitude (Debye) : 4.21111 C -2.586778 -1.801389 -0.687111 H -3.073996 -2.739617 -0.777615 H -1.961887 -1.677769 0.187039 H -2.055122 -1.574162 -1.599993 C -3.713588 -0.777965 -0.625515 O -3.739824 0.075368 0.263726 N -4.624328 -0.987329 -1.596464 H -4.658605 -1.866552 -2.070744 C -5.952538 -0.315270 -1.685595 H -6.518252 -0.855505 -0.914014 H -5.951613 0.740281 -1.424133 H -6.319428 -0.459674 -2.678954 NMA-30water-NPT-pos-1_07448 FINAL SINGLE POINT ENERGY -248.225829955516 Magnitude (Debye) : 4.23027 C -2.585453 -1.810025 -0.685111 H -3.062210 -2.742035 -0.783985 H -1.950117 -1.685464 0.180382 H -2.062524 -1.545679 -1.584816 C -3.706255 -0.774762 -0.632398 O -3.737109 0.074659 0.261544 N -4.621023 -0.991060 -1.595854 H -4.684062 -1.870890 -2.073094 C -5.954871 -0.306739 -1.681240 H -6.493286 -0.866859 -0.904888 H -5.954191 0.763347 -1.458748 H -6.334601 -0.450744 -2.673370 NMA-30water-NPT-pos-1_07449 FINAL SINGLE POINT ENERGY -248.222602731708 Magnitude (Debye) : 4.24963 C -2.584619 -1.817115 -0.683090 H -3.051608 -2.756818 -0.789820 H -1.937903 -1.695870 0.174219 H -2.066275 -1.519604 -1.572314 C -3.699053 -0.772367 -0.639281 O -3.734678 0.074285 0.259255 N -4.618066 -0.993592 -1.595218 H -4.705273 -1.877495 -2.076070 C -5.956475 -0.298812 -1.675816 H -6.475017 -0.874284 -0.899078 H -5.953648 0.783327 -1.491682 H -6.352482 -0.444145 -2.670926 NMA-30water-NPT-pos-1_07450 FINAL SINGLE POINT ENERGY -248.220090217867 Magnitude (Debye) : 4.26568 C -2.584283 -1.822638 -0.681053 H -3.041696 -2.782209 -0.795523 H -1.925823 -1.708907 0.169076 H -2.065593 -1.496897 -1.563937 C -3.692084 -0.770911 -0.645962 O -3.732482 0.074240 0.256807 N -4.615576 -0.994986 -1.594753 H -4.721264 -1.884059 -2.078007 C -5.957297 -0.291486 -1.669637 H -6.464322 -0.876377 -0.895934 H -5.950124 0.798204 -1.521315 H -6.371635 -0.440439 -2.669181 NMA-30water-NPT-pos-1_07451 FINAL SINGLE POINT ENERGY -248.218204592580 Magnitude (Debye) : 4.27629 C -2.584481 -1.826868 -0.679130 H -3.030481 -2.812773 -0.801136 H -1.914558 -1.724372 0.165250 H -2.060708 -1.478865 -1.559562 C -3.685462 -0.770472 -0.652226 O -3.730475 0.074502 0.254141 N -4.613662 -0.995349 -1.594635 H -4.731215 -1.888203 -2.077360 C -5.957339 -0.284796 -1.663102 H -6.461785 -0.872307 -0.894444 H -5.943812 0.806939 -1.546130 H -6.390281 -0.439844 -2.665242 NMA-30water-NPT-pos-1_07452 FINAL SINGLE POINT ENERGY -248.217259510870 Magnitude (Debye) : 4.28161 C -2.585193 -1.830185 -0.677533 H -3.015818 -2.841902 -0.806529 H -1.904883 -1.741912 0.162779 H -2.052635 -1.467011 -1.557847 C -3.679313 -0.771073 -0.657868 O -3.728611 0.075031 0.251195 N -4.612417 -0.994754 -1.594971 H -4.734660 -1.888558 -2.073322 C -5.956627 -0.278830 -1.656588 H -6.467596 -0.861791 -0.893352 H -5.934933 0.809728 -1.564832 H -6.406753 -0.442355 -2.656820 NMA-30water-NPT-pos-1_07453 FINAL SINGLE POINT ENERGY -248.217704055682 Magnitude (Debye) : 4.28369 C -2.586304 -1.832926 -0.676472 H -2.996452 -2.864075 -0.811609 H -1.897605 -1.760997 0.161495 H -2.042710 -1.462671 -1.556978 C -3.673766 -0.772682 -0.662707 O -3.726850 0.075775 0.247908 N -4.611893 -0.993202 -1.595767 H -4.731634 -1.885323 -2.066123 C -5.955190 -0.273733 -1.650375 H -6.481440 -0.844961 -0.891383 H -5.923713 0.808006 -1.576471 H -6.419840 -0.447824 -2.642886 NMA-30water-NPT-pos-1_07454 FINAL SINGLE POINT ENERGY -248.219634737097 Magnitude (Debye) : 4.28514 C -2.587617 -1.835318 -0.676098 H -2.972407 -2.876045 -0.816436 H -1.893464 -1.780906 0.161153 H -2.032141 -1.466647 -1.555386 C -3.668956 -0.775220 -0.666596 O -3.725159 0.076672 0.244229 N -4.612107 -0.990623 -1.596935 H -4.722698 -1.880263 -2.056988 C -5.953066 -0.269696 -1.644591 H -6.502385 -0.822165 -0.887501 H -5.910365 0.804121 -1.580538 H -6.428976 -0.456018 -2.623892 NMA-30water-NPT-pos-1_07455 FINAL SINGLE POINT ENERGY -248.222628026396 Magnitude (Debye) : 4.28738 C -2.588896 -1.837463 -0.676473 H -2.944958 -2.877262 -0.821270 H -1.892995 -1.800752 0.161587 H -2.021683 -1.478963 -1.552198 C -3.665014 -0.778559 -0.669422 O -3.723510 0.077656 0.240116 N -4.613033 -0.986915 -1.598318 H -4.708819 -1.876099 -2.047746 C -5.950299 -0.266910 -1.639195 H -6.528816 -0.793813 -0.881133 H -5.895087 0.800680 -1.577028 H -6.434291 -0.466650 -2.601681 NMA-30water-NPT-pos-1_07456 FINAL SINGLE POINT ENERGY -248.225851438030 Magnitude (Debye) : 4.28930 C -2.589895 -1.839331 -0.677567 H -2.916437 -2.869932 -0.826571 H -1.896407 -1.819533 0.162830 H -2.011479 -1.498799 -1.547410 C -3.662056 -0.782541 -0.671115 O -3.721870 0.078663 0.235541 N -4.614611 -0.982032 -1.599746 H -4.691144 -1.875256 -2.040130 C -5.946946 -0.265495 -1.633994 H -6.558467 -0.760344 -0.872266 H -5.878100 0.799644 -1.566458 H -6.436523 -0.479377 -2.579091 NMA-30water-NPT-pos-1_07457 FINAL SINGLE POINT ENERGY -248.228405039010 Magnitude (Debye) : 4.28694 C -2.590397 -1.840759 -0.679262 H -2.889908 -2.858714 -0.832966 H -1.903528 -1.836226 0.165156 H -2.001046 -1.524569 -1.541837 C -3.660174 -0.786986 -0.671650 O -3.720201 0.079632 0.230496 N -4.616750 -0.976073 -1.601090 H -4.670817 -1.878443 -2.035039 C -5.943079 -0.265426 -1.628697 H -6.588619 -0.722337 -0.861367 H -5.859707 0.801537 -1.549856 H -6.436751 -0.493751 -2.559252 NMA-30water-NPT-pos-1_07458 FINAL SINGLE POINT ENERGY -248.229928577102 Magnitude (Debye) : 4.27494 C -2.590242 -1.841515 -0.681388 H -2.868629 -2.849640 -0.841116 H -1.913851 -1.849913 0.169025 H -1.989437 -1.554148 -1.536833 C -3.659433 -0.791711 -0.671055 O -3.718459 0.080516 0.224995 N -4.619326 -0.969333 -1.602293 H -4.648975 -1.884030 -2.032252 C -5.938809 -0.266516 -1.623015 H -6.616425 -0.680690 -0.849186 H -5.840359 0.805265 -1.528728 H -6.435969 -0.509107 -2.544646 NMA-30water-NPT-pos-1_07459 FINAL SINGLE POINT ENERGY -248.230764520788 Magnitude (Debye) : 4.24910 C -2.589362 -1.841438 -0.683779 H -2.855271 -2.847878 -0.851414 H -1.926668 -1.859918 0.174931 H -1.975608 -1.585235 -1.533787 C -3.659870 -0.796543 -0.669412 O -3.716609 0.081289 0.219078 N -4.622188 -0.962239 -1.603348 H -4.626875 -1.888771 -2.030820 C -5.934305 -0.268461 -1.616756 H -6.639306 -0.636760 -0.836523 H -5.820645 0.808680 -1.504957 H -6.434660 -0.524430 -2.536258 NMA-30water-NPT-pos-1_07460 FINAL SINGLE POINT ENERGY -248.231373894684 Magnitude (Debye) : 4.20852 C -2.587788 -1.840613 -0.686343 H -2.851182 -2.855123 -0.863591 H -1.941265 -1.865907 0.183194 H -1.958926 -1.615755 -1.533475 C -3.661493 -0.801335 -0.666865 O -3.714629 0.081945 0.212814 N -4.625153 -0.955241 -1.604257 H -4.605937 -1.889313 -2.029783 C -5.929798 -0.270919 -1.609874 H -6.655290 -0.592393 -0.824005 H -5.801204 0.809557 -1.480632 H -6.432620 -0.538338 -2.533272 NMA-30water-NPT-pos-1_07461 FINAL SINGLE POINT ENERGY -248.231644912526 Magnitude (Debye) : 4.15637 C -2.585617 -1.839421 -0.689101 H -2.856151 -2.868673 -0.876574 H -1.957091 -1.867924 0.193765 H -1.939610 -1.644127 -1.535578 C -3.664274 -0.805975 -0.663606 O -3.712509 0.082504 0.206302 N -4.628024 -0.948714 -1.604989 H -4.587627 -1.883540 -2.028753 C -5.925537 -0.273579 -1.602467 H -6.663246 -0.549833 -0.811923 H -5.782592 0.806458 -1.457825 H -6.429162 -0.549250 -2.533517 NMA-30water-NPT-pos-1_07462 FINAL SINGLE POINT ENERGY -248.231452814050 Magnitude (Debye) : 4.09937 C -2.582969 -1.838396 -0.692162 H -2.868808 -2.883077 -0.888775 H -1.973834 -1.866345 0.206123 H -1.918807 -1.669292 -1.538673 C -3.668141 -0.810390 -0.659868 O -3.710257 0.083008 0.199664 N -4.630603 -0.942896 -1.605463 H -4.573251 -1.871307 -2.028188 C -5.921737 -0.276192 -1.594720 H -6.662998 -0.511541 -0.800126 H -5.765178 0.799225 -1.438367 H -6.423565 -0.555691 -2.534339 NMA-30water-NPT-pos-1_07463 FINAL SINGLE POINT ENERGY -248.230907574938 Magnitude (Debye) : 4.04650 C -2.579960 -1.838034 -0.695646 H -2.887244 -2.892717 -0.898598 H -1.991385 -1.861793 0.219321 H -1.898248 -1.690570 -1.540758 C -3.672974 -0.814542 -0.655908 O -3.707893 0.083516 0.193042 N -4.632721 -0.937880 -1.605556 H -4.563747 -1.854560 -2.029392 C -5.918537 -0.278581 -1.586848 H -6.655300 -0.479957 -0.788002 H -5.749114 0.789057 -1.423671 H -6.415503 -0.556589 -2.533463 NMA-30water-NPT-pos-1_07464 FINAL SINGLE POINT ENERGY -248.230532645838 Magnitude (Debye) : 4.00694 C -2.576719 -1.838661 -0.699610 H -2.909506 -2.893610 -0.904833 H -2.009712 -1.855051 0.232159 H -1.879678 -1.707494 -1.539972 C -3.678609 -0.818426 -0.651988 O -3.705442 0.084098 0.186580 N -4.634254 -0.933636 -1.605122 H -4.559574 -1.836789 -2.034241 C -5.915977 -0.280627 -1.579047 H -6.641648 -0.457235 -0.774590 H -5.734370 0.778236 -1.414621 H -6.405292 -0.551480 -2.529556 NMA-30water-NPT-pos-1_07465 FINAL SINGLE POINT ENERGY -248.230871347489 Magnitude (Debye) : 3.98783 C -2.573402 -1.840391 -0.704006 H -2.933905 -2.884136 -0.906848 H -2.028711 -1.846984 0.243441 H -1.864344 -1.719717 -1.535188 C -3.684832 -0.822061 -0.648355 O -3.702930 0.084827 0.180424 N -4.635125 -0.930093 -1.604036 H -4.560726 -1.821745 -2.044580 C -5.913997 -0.282241 -1.571443 H -6.623914 -0.444972 -0.758848 H -5.720847 0.769508 -1.411516 H -6.393944 -0.540590 -2.522480 NMA-30water-NPT-pos-1_07466 FINAL SINGLE POINT ENERGY -248.231948207575 Magnitude (Debye) : 3.99201 C -2.570208 -1.843118 -0.708675 H -2.959232 -2.865196 -0.904655 H -2.048082 -1.838479 0.252235 H -1.852680 -1.727000 -1.526336 C -3.691386 -0.825477 -0.645227 O -3.700378 0.085772 0.174699 N -4.635304 -0.927244 -1.602260 H -4.566890 -1.811672 -2.061369 C -5.912454 -0.283331 -1.564060 H -6.603863 -0.443995 -0.740058 H -5.708547 0.765234 -1.414095 H -6.383074 -0.524798 -2.513271 NMA-30water-NPT-pos-1_07467 FINAL SINGLE POINT ENERGY -248.233022266704 Magnitude (Debye) : 4.01702 C -2.567366 -1.846541 -0.713363 H -2.984921 -2.840060 -0.898895 H -2.067277 -1.830404 0.258070 H -1.844238 -1.729234 -1.514439 C -3.697987 -0.828706 -0.642781 O -3.697803 0.086990 0.169512 N -4.634814 -0.925231 -1.599891 H -4.577592 -1.806088 -2.084002 C -5.911170 -0.283764 -1.556798 H -6.582726 -0.454228 -0.718273 H -5.697757 0.766565 -1.421603 H -6.374645 -0.505484 -2.503806 NMA-30water-NPT-pos-1_07468 FINAL SINGLE POINT ENERGY -248.233223307171 Magnitude (Debye) : 4.05635 C -2.565118 -1.850217 -0.717757 H -3.011108 -2.813829 -0.890739 H -2.085528 -1.823548 0.261041 H -1.837857 -1.726487 -1.501385 C -3.704341 -0.831764 -0.641133 O -3.695230 0.088516 0.164937 N -4.633747 -0.924312 -1.597173 H -4.592174 -1.802135 -2.110343 C -5.909988 -0.283366 -1.549478 H -6.561002 -0.474678 -0.694581 H -5.689119 0.773035 -1.432860 H -6.370554 -0.484258 -2.496093 NMA-30water-NPT-pos-1_07469 FINAL SINGLE POINT ENERGY -248.232427467780 Magnitude (Debye) : 4.10180 C -2.563696 -1.853662 -0.721556 H -3.038350 -2.792186 -0.881643 H -2.101927 -1.818580 0.261780 H -1.832108 -1.719051 -1.489414 C -3.710166 -0.834645 -0.640337 O -3.692696 0.090358 0.161011 N -4.632280 -0.924750 -1.594434 H -4.609686 -1.796205 -2.137503 C -5.908810 -0.281960 -1.541920 H -6.538599 -0.503547 -0.671001 H -5.683520 0.782803 -1.446327 H -6.372097 -0.462666 -2.491319 NMA-30water-NPT-pos-1_07470 FINAL SINGLE POINT ENERGY -248.231222193965 Magnitude (Debye) : 4.14646 C -2.563311 -1.856505 -0.724543 H -3.066836 -2.779429 -0.872972 H -2.115561 -1.816017 0.261290 H -1.825960 -1.707514 -1.480396 C -3.715198 -0.837315 -0.640385 O -3.690252 0.092500 0.157740 N -4.630662 -0.926700 -1.592010 H -4.628863 -1.785582 -2.162828 C -5.907625 -0.279424 -1.534045 H -6.515207 -0.538443 -0.650028 H -5.681843 0.793398 -1.460198 H -6.379556 -0.441974 -2.489106 NMA-30water-NPT-pos-1_07471 FINAL SINGLE POINT ENERGY -248.230010412156 Magnitude (Debye) : 4.18586 C -2.564165 -1.858616 -0.726639 H -3.095443 -2.776736 -0.865681 H -2.125662 -1.816229 0.260646 H -1.819378 -1.692812 -1.475188 C -3.719197 -0.839716 -0.641211 O -3.687953 0.094894 0.155098 N -4.629176 -0.930143 -1.590176 H -4.648237 -1.769394 -2.184649 C -5.906483 -0.275739 -1.525914 H -6.490700 -0.576665 -0.633999 H -5.684688 0.802559 -1.472538 H -6.392137 -0.423156 -2.487512 NMA-30water-NPT-pos-1_07472 FINAL SINGLE POINT ENERGY -248.228684174592 Magnitude (Debye) : 4.21872 C -2.566434 -1.860109 -0.727898 H -3.121497 -2.782022 -0.860283 H -2.131759 -1.819441 0.260633 H -1.813512 -1.676215 -1.473424 C -3.721961 -0.841771 -0.642709 O -3.685851 0.097469 0.153029 N -4.628099 -0.934882 -1.589097 H -4.666349 -1.748859 -2.202687 C -5.905466 -0.270996 -1.517704 H -6.465407 -0.615503 -0.624538 H -5.692179 0.808883 -1.481458 H -6.408304 -0.406980 -2.483792 NMA-30water-NPT-pos-1_07473 FINAL SINGLE POINT ENERGY -248.227152257869 Magnitude (Debye) : 4.24698 C -2.570226 -1.861224 -0.728437 H -3.141575 -2.791436 -0.857029 H -2.133785 -1.825735 0.261460 H -1.810304 -1.659187 -1.473838 C -3.723336 -0.843394 -0.644752 O -3.683989 0.100132 0.151451 N -4.627655 -0.940561 -1.588807 H -4.681941 -1.726999 -2.218102 C -5.904638 -0.265394 -1.509643 H -6.440213 -0.652522 -0.622188 H -5.703897 0.812156 -1.485289 H -6.426276 -0.394079 -2.475437 NMA-30water-NPT-pos-1_07474 FINAL SINGLE POINT ENERGY -248.225804517746 Magnitude (Debye) : 4.27471 C -2.575535 -1.862193 -0.728357 H -3.152677 -2.801162 -0.856096 H -2.132092 -1.835040 0.262658 H -1.811758 -1.643149 -1.474896 C -3.723232 -0.844497 -0.647207 O -3.682389 0.102781 0.150267 N -4.627986 -0.946737 -1.589224 H -4.694093 -1.707778 -2.233065 C -5.904018 -0.259217 -1.501942 H -6.416512 -0.685801 -0.626277 H -5.718922 0.813364 -1.482709 H -6.444467 -0.384956 -2.460954 NMA-30water-NPT-pos-1_07475 FINAL SINGLE POINT ENERGY -248.225264134280 Magnitude (Debye) : 4.30533 C -2.582232 -1.863171 -0.727703 H -3.153057 -2.808564 -0.857676 H -2.127382 -1.847111 0.263249 H -1.819266 -1.629258 -1.475385 C -3.721633 -0.845001 -0.649956 O -3.681054 0.105307 0.149370 N -4.629139 -0.952981 -1.590210 H -4.702222 -1.694663 -2.249732 C -5.903562 -0.252798 -1.494765 H -6.396034 -0.714079 -0.635014 H -5.735990 0.814377 -1.472834 H -6.461766 -0.379926 -2.440259 NMA-30water-NPT-pos-1_07476 FINAL SINGLE POINT ENERGY -248.225792475297 Magnitude (Debye) : 4.33824 C -2.590097 -1.864218 -0.726457 H -3.142575 -2.812683 -0.862004 H -2.120550 -1.861523 0.262098 H -1.833203 -1.618238 -1.474800 C -3.718620 -0.844841 -0.652902 O -3.679970 0.107608 0.148649 N -4.631095 -0.958991 -1.591671 H -4.705964 -1.689108 -2.268900 C -5.903180 -0.246468 -1.488197 H -6.380595 -0.736770 -0.645802 H -5.753733 0.817285 -1.455247 H -6.477686 -0.379058 -2.414717 NMA-30water-NPT-pos-1_07477 FINAL SINGLE POINT ENERGY -248.227013314889 Magnitude (Debye) : 4.36768 C -2.598847 -1.865307 -0.724558 H -3.122701 -2.814336 -0.869368 H -2.112505 -1.877685 0.258318 H -1.852803 -1.610286 -1.473482 C -3.714380 -0.843977 -0.655983 O -3.679123 0.109598 0.147998 N -4.633792 -0.964647 -1.593613 H -4.705082 -1.689982 -2.289302 C -5.902762 -0.240495 -1.482231 H -6.371763 -0.753809 -0.655778 H -5.770931 0.823496 -1.430022 H -6.492367 -0.382118 -2.386891 NMA-30water-NPT-pos-1_07478 FINAL SINGLE POINT ENERGY -248.228272055551 Magnitude (Debye) : 4.38461 C -2.608173 -1.866343 -0.721933 H -3.096236 -2.815897 -0.880104 H -2.104008 -1.894873 0.251557 H -1.876284 -1.605070 -1.472552 C -3.709197 -0.842397 -0.659168 O -3.678504 0.111208 0.147323 N -4.637142 -0.969953 -1.596108 H -4.699530 -1.694394 -2.308185 C -5.902222 -0.235045 -1.476770 H -6.370499 -0.765335 -0.662477 H -5.786673 0.832954 -1.397743 H -6.506390 -0.388536 -2.359981 NMA-30water-NPT-pos-1_07479 FINAL SINGLE POINT ENERGY -248.229273559634 Magnitude (Debye) : 4.38073 C -2.617773 -1.867206 -0.718533 H -3.066687 -2.820565 -0.894540 H -2.095554 -1.912288 0.242130 H -1.901247 -1.601827 -1.473589 C -3.703436 -0.840124 -0.662453 O -3.678113 0.112395 0.146547 N -4.641036 -0.974942 -1.599204 H -4.689599 -1.699165 -2.322648 C -5.901538 -0.230185 -1.471640 H -6.376872 -0.771367 -0.664416 H -5.800368 0.843955 -1.359551 H -6.520362 -0.397373 -2.336981 NMA-30water-NPT-pos-1_07480 FINAL SINGLE POINT ENERGY -248.230080957934 Magnitude (Debye) : 4.35278 C -2.627377 -1.867839 -0.714385 H -3.037352 -2.830934 -0.912801 H -2.087336 -1.929125 0.230961 H -1.925287 -1.599591 -1.478068 C -3.697502 -0.837211 -0.665857 O -3.677952 0.113138 0.145611 N -4.645337 -0.979596 -1.602848 H -4.675953 -1.702012 -2.330824 C -5.900794 -0.225938 -1.466640 H -6.389971 -0.771647 -0.661369 H -5.811637 0.853714 -1.317141 H -6.534388 -0.407316 -2.319806 NMA-30water-NPT-pos-1_07481 FINAL SINGLE POINT ENERGY -248.230542426001 Magnitude (Debye) : 4.30301 C -2.636763 -1.868342 -0.709657 H -3.010489 -2.847372 -0.934492 H -2.079284 -1.944649 0.219366 H -1.946697 -1.597508 -1.486682 C -3.691803 -0.833736 -0.669405 O -3.678016 0.113441 0.144478 N -4.649888 -0.983813 -1.606854 H -4.659568 -1.702139 -2.332481 C -5.900182 -0.222339 -1.461599 H -6.408071 -0.765789 -0.654218 H -5.820160 0.859349 -1.272647 H -6.547736 -0.416714 -2.308808 NMA-30water-NPT-pos-1_07482 FINAL SINGLE POINT ENERGY -248.230160183784 Magnitude (Debye) : 4.23910 C -2.645729 -1.868997 -0.704678 H -2.987143 -2.867386 -0.958460 H -2.071206 -1.958241 0.208713 H -1.964894 -1.595094 -1.498855 C -3.686714 -0.829801 -0.673124 O -3.678290 0.113328 0.143126 N -4.654521 -0.987402 -1.610909 H -4.641577 -1.700328 -2.329087 C -5.899957 -0.219467 -1.456407 H -6.428988 -0.753610 -0.644506 H -5.825585 0.858794 -1.228412 H -6.558931 -0.423746 -2.302952 NMA-30water-NPT-pos-1_07483 FINAL SINGLE POINT ENERGY -248.228722066077 Magnitude (Debye) : 4.17214 C -2.654048 -1.870176 -0.699898 H -2.967642 -2.886612 -0.982884 H -2.062979 -1.969417 0.200049 H -1.980328 -1.592282 -1.512787 C -3.682544 -0.825520 -0.677029 O -3.678739 0.112839 0.141550 N -4.659068 -0.990114 -1.614618 H -4.623110 -1.698561 -2.323375 C -5.900367 -0.217440 -1.451013 H -6.450502 -0.735471 -0.633920 H -5.827474 0.851371 -1.186706 H -6.566256 -0.426668 -2.300496 NMA-30water-NPT-pos-1_07484 FINAL SINGLE POINT ENERGY -248.226741882535 Magnitude (Debye) : 4.11332 C -2.661463 -1.872208 -0.695787 H -2.952202 -2.900616 -1.005674 H -2.054734 -1.977822 0.193826 H -1.993958 -1.589278 -1.526024 C -3.679521 -0.821024 -0.681123 O -3.679316 0.112035 0.139754 N -4.663374 -0.991710 -1.617585 H -4.605187 -1.699121 -2.318340 C -5.901582 -0.216390 -1.445415 H -6.470731 -0.712465 -0.623871 H -5.825315 0.837986 -1.149461 H -6.568335 -0.424071 -2.299739 NMA-30water-NPT-pos-1_07485 FINAL SINGLE POINT ENERGY -248.225074601082 Magnitude (Debye) : 4.07019 C -2.667721 -1.875278 -0.692729 H -2.941237 -2.906332 -1.024934 H -2.046945 -1.983221 0.189844 H -2.006651 -1.586356 -1.536213 C -3.677791 -0.816465 -0.685395 O -3.679967 0.110991 0.137757 N -4.667308 -0.992058 -1.619525 H -4.588748 -1.703321 -2.315920 C -5.903670 -0.216437 -1.439642 H -6.488404 -0.686409 -0.615247 H -5.818564 0.820979 -1.118087 H -6.564572 -0.415063 -2.299576 NMA-30water-NPT-pos-1_07486 FINAL SINGLE POINT ENERGY -248.224228781084 Magnitude (Debye) : 4.04399 C -2.672621 -1.879385 -0.690964 H -2.935410 -2.902783 -1.039324 H -2.040367 -1.985518 0.187430 H -2.018769 -1.583690 -1.541710 C -3.677426 -0.812017 -0.689825 O -3.680653 0.109796 0.135593 N -4.670773 -0.991198 -1.620339 H -4.574786 -1.710613 -2.316086 C -5.906595 -0.217659 -1.433742 H -6.502998 -0.659665 -0.608332 H -5.806714 0.803643 -1.093390 H -6.555332 -0.399323 -2.299769 NMA-30water-NPT-pos-1_07487 FINAL SINGLE POINT ENERGY -248.224174180546 Magnitude (Debye) : 4.03141 C -2.676049 -1.884336 -0.690571 H -2.935571 -2.891282 -1.048282 H -2.035854 -1.984782 0.185763 H -2.030008 -1.581279 -1.541920 C -3.678439 -0.807880 -0.694377 O -3.681358 0.108552 0.133305 N -4.673705 -0.989334 -1.620105 H -4.564398 -1.718788 -2.317082 C -5.910234 -0.220050 -1.427765 H -6.514718 -0.634824 -0.602881 H -5.789396 0.789372 -1.075668 H -6.541888 -0.377066 -2.300965 NMA-30water-NPT-pos-1_07488 FINAL SINGLE POINT ENERGY -248.224762177178 Magnitude (Debye) : 4.02669 C -2.677995 -1.889752 -0.691476 H -2.942686 -2.875295 -1.052141 H -2.034143 -1.981273 0.184198 H -2.039416 -1.578949 -1.537373 C -3.680776 -0.804259 -0.699001 O -3.682086 0.107358 0.130948 N -4.676088 -0.986741 -1.618996 H -4.558635 -1.725100 -2.316561 C -5.914389 -0.223477 -1.421742 H -6.524312 -0.614309 -0.598323 H -5.766541 0.780598 -1.064931 H -6.526118 -0.348915 -2.304413 NMA-30water-NPT-pos-1_07489 FINAL SINGLE POINT ENERGY -248.225930828031 Magnitude (Debye) : 4.02498 C -2.678548 -1.895120 -0.693490 H -2.957715 -2.859781 -1.052014 H -2.035692 -1.975448 0.182504 H -2.045586 -1.576425 -1.529574 C -3.684320 -0.801348 -0.703625 O -3.682861 0.106310 0.128578 N -4.677966 -0.983681 -1.617193 H -4.558256 -1.727484 -2.312760 C -5.918822 -0.227660 -1.415683 H -6.532758 -0.599976 -0.594072 H -5.738592 0.777931 -1.061121 H -6.509974 -0.315736 -2.311366 NMA-30water-NPT-pos-1_07490 FINAL SINGLE POINT ENERGY -248.227692285706 Magnitude (Debye) : 4.02378 C -2.677881 -1.899911 -0.696386 H -2.981301 -2.849711 -1.049330 H -2.040596 -1.967943 0.180965 H -2.046993 -1.573496 -1.520620 C -3.688892 -0.799310 -0.708153 O -3.683714 0.105488 0.126247 N -4.679442 -0.980335 -1.614830 H -4.563552 -1.725288 -2.305184 C -5.923293 -0.232193 -1.409619 H -6.540916 -0.592829 -0.589852 H -5.706671 0.779978 -1.064132 H -6.494872 -0.278520 -2.322252 NMA-30water-NPT-pos-1_07491 FINAL SINGLE POINT ENERGY -248.229732880071 Magnitude (Debye) : 4.02333 C -2.676247 -1.903749 -0.700003 H -3.013192 -2.847885 -1.045038 H -2.048607 -1.959522 0.180317 H -2.042456 -1.570235 -1.512599 C -3.694250 -0.798252 -0.712464 O -3.684675 0.104947 0.123998 N -4.680676 -0.976785 -1.611978 H -4.574281 -1.719496 -2.294773 C -5.927597 -0.236606 -1.403643 H -6.549247 -0.592928 -0.585911 H -5.672589 0.783968 -1.073593 H -6.481294 -0.238406 -2.336047 NMA-30water-NPT-pos-1_07492 FINAL SINGLE POINT ENERGY -248.231162616259 Magnitude (Debye) : 4.02630 C -2.673966 -1.906531 -0.704322 H -3.051641 -2.853405 -1.039039 H -2.059261 -1.951009 0.181525 H -2.031610 -1.567205 -1.506949 C -3.700093 -0.798221 -0.716416 O -3.685752 0.104716 0.121858 N -4.681859 -0.973031 -1.608649 H -4.589750 -1.712468 -2.283628 C -5.931570 -0.240432 -1.397935 H -6.557718 -0.599498 -0.583025 H -5.638614 0.786804 -1.088588 H -6.468871 -0.196810 -2.350321 NMA-30water-NPT-pos-1_07493 FINAL SINGLE POINT ENERGY -248.231230385546 Magnitude (Debye) : 4.03690 C -2.671390 -1.908395 -0.709452 H -3.093361 -2.862206 -1.030414 H -2.072077 -1.943191 0.185413 H -2.015165 -1.565505 -1.504044 C -3.706083 -0.799194 -0.719854 O -3.686939 0.104797 0.119839 N -4.683188 -0.969038 -1.604853 H -4.608999 -1.707153 -2.274261 C -5.935078 -0.243266 -1.392725 H -6.565896 -0.611183 -0.582281 H -5.607117 0.786043 -1.107508 H -6.456862 -0.155497 -2.361995 NMA-30water-NPT-pos-1_07494 FINAL SINGLE POINT ENERGY -248.230059596450 Magnitude (Debye) : 4.05899 C -2.668832 -1.909561 -0.715527 H -3.134229 -2.869191 -1.018206 H -2.086772 -1.936732 0.192256 H -1.994807 -1.566595 -1.503233 C -3.711866 -0.801095 -0.722628 O -3.688214 0.105166 0.117940 N -4.684854 -0.964830 -1.600664 H -4.631040 -1.705821 -2.268448 C -5.938011 -0.244807 -1.388243 H -6.573172 -0.626347 -0.584748 H -5.580201 0.780540 -1.128097 H -6.444712 -0.116481 -2.368373 NMA-30water-NPT-pos-1_07495 FINAL SINGLE POINT ENERGY -248.228314134018 Magnitude (Debye) : 4.09319 C -2.666524 -1.910213 -0.722594 H -3.170278 -2.870249 -1.002076 H -2.103362 -1.932115 0.201537 H -1.972781 -1.571961 -1.503270 C -3.717110 -0.803798 -0.724602 O -3.689556 0.105782 0.116147 N -4.687030 -0.960566 -1.596292 H -4.654976 -1.708922 -2.266248 C -5.940286 -0.244883 -1.384670 H -6.579024 -0.643341 -0.591167 H -5.559407 0.770734 -1.147630 H -6.432415 -0.081787 -2.367965 NMA-30water-NPT-pos-1_07496 FINAL SINGLE POINT ENERGY -248.226594355792 Magnitude (Debye) : 4.13602 C -2.664600 -1.910442 -0.730555 H -3.198481 -2.863301 -0.982520 H -2.122080 -1.929615 0.211990 H -1.951347 -1.582763 -1.502889 C -3.721539 -0.807149 -0.725680 O -3.690954 0.106590 0.114444 N -4.689870 -0.956545 -1.592075 H -4.679935 -1.714921 -2.265941 C -5.941859 -0.243470 -1.382108 H -6.583211 -0.660709 -0.601733 H -5.545512 0.758608 -1.163167 H -6.420646 -0.053150 -2.360920 NMA-30water-NPT-pos-1_07497 FINAL SINGLE POINT ENERGY -248.225306925303 Magnitude (Debye) : 4.18083 C -2.663116 -1.910237 -0.739164 H -3.217226 -2.848603 -0.960809 H -2.143135 -1.929285 0.221938 H -1.932299 -1.599583 -1.501269 C -3.724956 -0.810973 -0.725822 O -3.692406 0.107534 0.112812 N -4.693500 -0.953120 -1.588382 H -4.704957 -1.721243 -2.264973 C -5.942719 -0.240677 -1.380565 H -6.585867 -0.677324 -0.616023 H -5.538496 0.747316 -1.171852 H -6.410684 -0.031760 -2.349086 NMA-30water-NPT-pos-1_07498 FINAL SINGLE POINT ENERGY -248.224691437301 Magnitude (Debye) : 4.21962 C -2.662075 -1.909497 -0.748059 H -3.226569 -2.828708 -0.938793 H -2.166439 -1.930955 0.229786 H -1.916642 -1.622318 -1.498302 C -3.727262 -0.815087 -0.725067 O -3.693915 0.108558 0.111237 N -4.697994 -0.950596 -1.585511 H -4.729009 -1.725566 -2.261153 C -5.942878 -0.236706 -1.379951 H -6.587490 -0.692447 -0.633053 H -5.537737 0.740411 -1.171257 H -6.404187 -0.018086 -2.335707 NMA-30water-NPT-pos-1_07499 FINAL SINGLE POINT ENERGY -248.224943583553 Magnitude (Debye) : 4.24547 C -2.661435 -1.908040 -0.756818 H -3.228268 -2.808167 -0.918639 H -2.191420 -1.934255 0.234458 H -1.904454 -1.650206 -1.494652 C -3.728468 -0.819310 -0.723536 O -3.695490 0.109606 0.109715 N -4.703355 -0.949148 -1.583611 H -4.751132 -1.726739 -2.253480 C -5.942360 -0.231773 -1.380099 H -6.588832 -0.705706 -0.651460 H -5.542469 0.740683 -1.159772 H -6.402789 -0.011851 -2.324664 NMA-30water-NPT-pos-1_07500 FINAL SINGLE POINT ENERGY -248.226167432039 Magnitude (Debye) : 4.25420 C -2.661145 -1.905650 -0.765028 H -3.225378 -2.792666 -0.902474 H -2.216971 -1.938659 0.235684 H -1.894951 -1.681964 -1.491588 C -3.728678 -0.823466 -0.721432 O -3.697127 0.110629 0.108244 N -4.709496 -0.948786 -1.582649 H -4.770612 -1.725165 -2.242436 C -5.941192 -0.226003 -1.380818 H -6.590701 -0.717001 -0.669782 H -5.552302 0.748969 -1.136979 H -6.407524 -0.012210 -2.319251 NMA-30water-NPT-pos-1_07501 FINAL SINGLE POINT ENERGY -248.228287570028 Magnitude (Debye) : 4.24563 C -2.661179 -1.902183 -0.772353 H -3.221128 -2.787267 -0.891976 H -2.241552 -1.943575 0.234052 H -1.886839 -1.716035 -1.490605 C -3.728070 -0.827382 -0.719013 O -3.698803 0.111573 0.106826 N -4.716238 -0.949357 -1.582422 H -4.787080 -1.722707 -2.229851 C -5.939430 -0.219383 -1.381953 H -6.593708 -0.726336 -0.686781 H -5.567443 0.763599 -1.103888 H -6.418232 -0.018063 -2.320874 NMA-30water-NPT-pos-1_07502 FINAL SINGLE POINT ENERGY -248.230664328985 Magnitude (Debye) : 4.22390 C -2.661595 -1.897713 -0.778603 H -3.217379 -2.794124 -0.888038 H -2.263405 -1.948451 0.230804 H -1.878918 -1.750856 -1.492856 C -3.726867 -0.830890 -0.716559 O -3.700466 0.112383 0.105452 N -4.723320 -0.950588 -1.582618 H -4.800524 -1.722103 -2.218335 C -5.937201 -0.211793 -1.383421 H -6.598055 -0.733653 -0.701704 H -5.588422 0.780926 -1.062873 H -6.433314 -0.028274 -2.328438 NMA-30water-NPT-pos-1_07503 FINAL SINGLE POINT ENERGY -248.232288933723 Magnitude (Debye) : 4.19625 C -2.662528 -1.892613 -0.783752 H -3.213808 -2.811280 -0.890709 H -2.280859 -1.952881 0.227415 H -1.870752 -1.785027 -1.498601 C -3.725315 -0.833828 -0.714344 O -3.702040 0.113001 0.104103 N -4.730442 -0.952184 -1.582907 H -4.811188 -1.725811 -2.210266 C -5.934741 -0.203113 -1.385187 H -6.603458 -0.738741 -0.714379 H -5.615545 0.796610 -1.017280 H -6.450075 -0.041664 -2.338916 NMA-30water-NPT-pos-1_07504 FINAL SINGLE POINT ENERGY -248.232448455290 Magnitude (Debye) : 4.17055 C -2.664094 -1.887480 -0.787910 H -3.208577 -2.833667 -0.899361 H -2.292638 -1.956634 0.225046 H -1.863003 -1.817295 -1.506976 C -3.723674 -0.836056 -0.712619 O -3.703450 0.113377 0.102751 N -4.737315 -0.953935 -1.583052 H -4.819393 -1.734665 -2.206675 C -5.932389 -0.193329 -1.387218 H -6.609262 -0.741276 -0.725112 H -5.648474 0.806925 -0.970828 H -6.465492 -0.056875 -2.348673 NMA-30water-NPT-pos-1_07505 FINAL SINGLE POINT ENERGY -248.231217714740 Magnitude (Debye) : 4.15271 C -2.666298 -1.882960 -0.791245 H -3.199734 -2.855373 -0.912925 H -2.298061 -1.959612 0.224091 H -1.857174 -1.846401 -1.516285 C -3.722202 -0.837467 -0.711593 O -3.704631 0.113478 0.101367 N -4.743695 -0.955781 -1.582954 H -4.825395 -1.747207 -2.206765 C -5.930531 -0.182581 -1.389448 H -6.614680 -0.740996 -0.734441 H -5.686072 0.809621 -0.927015 H -6.476964 -0.072317 -2.354722 NMA-30water-NPT-pos-1_07506 FINAL SINGLE POINT ENERGY -248.229316690868 Magnitude (Debye) : 4.14554 C -2.669011 -1.879607 -0.793913 H -3.186221 -2.871505 -0.930082 H -2.297114 -1.961782 0.224015 H -1.854922 -1.870982 -1.524635 C -3.721137 -0.838004 -0.711439 O -3.705540 0.113295 0.099931 N -4.749398 -0.957773 -1.582626 H -4.829380 -1.760311 -2.208472 C -5.929532 -0.171168 -1.391775 H -6.619073 -0.737895 -0.742887 H -5.726500 0.804314 -0.888617 H -6.482822 -0.086236 -2.355475 NMA-30water-NPT-pos-1_07507 FINAL SINGLE POINT ENERGY -248.227444696088 Magnitude (Debye) : 4.14890 C -2.672021 -1.877806 -0.795998 H -3.168230 -2.879151 -0.949427 H -2.290371 -1.963121 0.223578 H -1.857351 -1.889585 -1.530611 C -3.720681 -0.837674 -0.712296 O -3.706157 0.112846 0.098437 N -4.754295 -0.959983 -1.582110 H -4.831559 -1.770569 -2.209576 C -5.929675 -0.159512 -1.394075 H -6.622161 -0.732386 -0.750775 H -5.767432 0.792523 -0.857330 H -6.482565 -0.096863 -2.351050 NMA-30water-NPT-pos-1_07508 FINAL SINGLE POINT ENERGY -248.225879045350 Magnitude (Debye) : 4.16031 C -2.675100 -1.877727 -0.797517 H -3.147158 -2.877713 -0.969630 H -2.278818 -1.963619 0.221310 H -1.864561 -1.900798 -1.533703 C -3.720987 -0.836547 -0.714270 O -3.706489 0.112176 0.096897 N -4.758318 -0.962420 -1.581415 H -4.832243 -1.775541 -2.208645 C -5.931121 -0.148120 -1.396221 H -6.624121 -0.725337 -0.758187 H -5.806337 0.777447 -0.833587 H -6.476922 -0.102591 -2.343275 NMA-30water-NPT-pos-1_07509 FINAL SINGLE POINT ENERGY -248.224452539341 Magnitude (Debye) : 4.17576 C -2.678045 -1.879304 -0.798423 H -3.125399 -2.868956 -0.989603 H -2.263642 -1.963299 0.216025 H -1.875508 -1.903378 -1.534457 C -3.722141 -0.834746 -0.717421 O -3.706559 0.111342 0.095332 N -4.761455 -0.964984 -1.580487 H -4.831856 -1.774425 -2.205494 C -5.933883 -0.137530 -1.398087 H -6.625545 -0.717969 -0.765013 H -5.840770 0.763389 -0.816614 H -6.467678 -0.102134 -2.335402 NMA-30water-NPT-pos-1_07510 FINAL SINGLE POINT ENERGY -248.223198902139 Magnitude (Debye) : 4.19109 C -2.680698 -1.882240 -0.798642 H -3.105992 -2.856751 -1.008656 H -2.246032 -1.962257 0.207188 H -1.888207 -1.896374 -1.534332 C -3.724144 -0.832422 -0.721744 O -3.706389 0.110406 0.093764 N -4.763738 -0.967452 -1.579210 H -4.830899 -1.768212 -2.201238 C -5.937830 -0.128230 -1.399549 H -6.627270 -0.711604 -0.771093 H -5.868652 0.754750 -0.804876 H -6.457199 -0.094638 -2.331386 NMA-30water-NPT-pos-1_07511 FINAL SINGLE POINT ENERGY -248.222764062116 Magnitude (Debye) : 4.20379 C -2.682947 -1.886062 -0.798111 H -3.092034 -2.846230 -1.026555 H -2.227018 -1.960684 0.195086 H -1.900285 -1.879211 -1.535257 C -3.726910 -0.829723 -0.727148 O -3.705989 0.109417 0.092195 N -4.765243 -0.969514 -1.577431 H -4.829883 -1.759323 -2.197988 C -5.942743 -0.120573 -1.400501 H -6.630136 -0.707337 -0.776399 H -5.888465 0.754689 -0.796925 H -6.447606 -0.079732 -2.334566 NMA-30water-NPT-pos-1_07512 FINAL SINGLE POINT ENERGY -248.223942377027 Magnitude (Debye) : 4.21396 C -2.684730 -1.890267 -0.796854 H -3.085812 -2.842056 -1.043351 H -2.207373 -1.958883 0.180793 H -1.909849 -1.851797 -1.538912 C -3.730271 -0.826772 -0.733443 O -3.705353 0.108412 0.090598 N -4.766097 -0.970839 -1.575028 H -4.829243 -1.750687 -2.198137 C -5.948413 -0.114700 -1.400896 H -6.634763 -0.705720 -0.781178 H -5.899338 0.764007 -0.792244 H -6.439888 -0.057543 -2.346111 NMA-30water-NPT-pos-1_07513 FINAL SINGLE POINT ENERGY -248.226486459488 Magnitude (Debye) : 4.22343 C -2.686035 -1.894497 -0.795064 H -3.087886 -2.846278 -1.058944 H -2.187611 -1.957244 0.165930 H -1.916371 -1.814683 -1.545938 C -3.734001 -0.823664 -0.740342 O -3.704466 0.107410 0.088919 N -4.766494 -0.971188 -1.571987 H -4.829234 -1.744366 -2.203310 C -5.954709 -0.110531 -1.400788 H -6.641421 -0.706599 -0.785988 H -5.901032 0.780910 -0.791515 H -6.433535 -0.028739 -2.364215 NMA-30water-NPT-pos-1_07514 FINAL SINGLE POINT ENERGY -248.228947995524 Magnitude (Debye) : 4.23374 C -2.686897 -1.898625 -0.793128 H -3.096752 -2.857286 -1.072727 H -2.168066 -1.956197 0.152245 H -1.921033 -1.769238 -1.555531 C -3.737835 -0.820475 -0.747486 O -3.703314 0.106427 0.087095 N -4.766696 -0.970495 -1.568464 H -4.829842 -1.740441 -2.213455 C -5.961558 -0.107816 -1.400340 H -6.650042 -0.709178 -0.791587 H -5.893906 0.801783 -0.796107 H -6.426995 0.005422 -2.384732 NMA-30water-NPT-pos-1_07515 FINAL SINGLE POINT ENERGY -248.230037019017 Magnitude (Debye) : 4.24474 C -2.687372 -1.902676 -0.791550 H -3.109408 -2.870818 -1.083686 H -2.149090 -1.956142 0.141101 H -1.926260 -1.717726 -1.565720 C -3.741485 -0.817283 -0.754482 O -3.701891 0.105483 0.085064 N -4.767018 -0.968872 -1.564777 H -4.830794 -1.737024 -2.226803 C -5.968892 -0.106209 -1.399774 H -6.660343 -0.712254 -0.798721 H -5.878843 0.822425 -0.807227 H -6.418569 0.043145 -2.402808 NMA-30water-NPT-pos-1_07516 FINAL SINGLE POINT ENERGY -248.229796323581 Magnitude (Debye) : 4.25480 C -2.687517 -1.906680 -0.790801 H -3.122425 -2.882064 -1.090873 H -2.131248 -1.957378 0.133051 H -1.934735 -1.663120 -1.574149 C -3.744677 -0.814182 -0.760952 O -3.700196 0.104608 0.082793 N -4.767798 -0.966528 -1.561322 H -4.831666 -1.731394 -2.240724 C -5.976586 -0.105356 -1.399326 H -6.672002 -0.714537 -0.807905 H -5.857156 0.839135 -0.825255 H -6.407135 0.082294 -2.414420 NMA-30water-NPT-pos-1_07517 FINAL SINGLE POINT ENERGY -248.229132002141 Magnitude (Debye) : 4.26145 C -2.687380 -1.910567 -0.791206 H -3.132861 -2.887372 -1.093841 H -2.115428 -1.960068 0.127701 H -1.948467 -1.608721 -1.578883 C -3.747187 -0.811294 -0.766575 O -3.698244 0.103844 0.080280 N -4.769359 -0.963672 -1.558470 H -4.832040 -1.721335 -2.252856 C -5.984451 -0.104938 -1.399207 H -6.684811 -0.714923 -0.819265 H -5.830421 0.849401 -0.849425 H -6.392488 0.120676 -2.417310 NMA-30water-NPT-pos-1_07518 FINAL SINGLE POINT ENERGY -248.228663821642 Magnitude (Debye) : 4.26190 C -2.686999 -1.914144 -0.792890 H -3.138781 -2.885089 -1.092855 H -2.102730 -1.964221 0.123958 H -1.968241 -1.557693 -1.578949 C -3.748869 -0.808757 -0.771114 O -3.696043 0.103237 0.077556 N -4.771963 -0.960448 -1.556485 H -4.831619 -1.705994 -2.261917 C -5.992226 -0.104718 -1.399578 H -6.698749 -0.712670 -0.832490 H -5.800289 0.852241 -0.877806 H -6.375356 0.156339 -2.411376 NMA-30water-NPT-pos-1_07519 FINAL SINGLE POINT ENERGY -248.228141432192 Magnitude (Debye) : 4.25345 C -2.686411 -1.917101 -0.795788 H -3.139484 -2.875804 -1.088937 H -2.094199 -1.969696 0.120501 H -1.993425 -1.512648 -1.574572 C -3.749682 -0.806705 -0.774421 O -3.693592 0.102832 0.074668 N -4.775766 -0.956912 -1.555478 H -4.830279 -1.686164 -2.268051 C -5.999596 -0.104559 -1.400521 H -6.713956 -0.707442 -0.846874 H -5.768269 0.848265 -0.907484 H -6.357267 0.187833 -2.398707 NMA-30water-NPT-pos-1_07520 FINAL SINGLE POINT ENERGY -248.226844647608 Magnitude (Debye) : 4.23366 C -2.685651 -1.919048 -0.799687 H -3.135539 -2.862258 -1.083783 H -2.090517 -1.976218 0.116263 H -2.022036 -1.475336 -1.567194 C -3.749682 -0.805237 -0.776418 O -3.690863 0.102665 0.071661 N -4.780798 -0.953035 -1.555404 H -4.828055 -1.664109 -2.272790 C -6.006208 -0.104430 -1.402022 H -6.730626 -0.699246 -0.861448 H -5.735586 0.839422 -0.934936 H -6.340292 0.214402 -2.383277 NMA-30water-NPT-pos-1_07521 FINAL SINGLE POINT ENERGY -248.224700692859 Magnitude (Debye) : 4.20186 C -2.684770 -1.919566 -0.804277 H -3.128601 -2.848848 -1.079563 H -2.091783 -1.983410 0.110770 H -2.051011 -1.446456 -1.559309 C -3.749027 -0.804396 -0.777084 O -3.687812 0.102758 0.068560 N -4.786968 -0.948757 -1.556097 H -4.825082 -1.642930 -2.278561 C -6.011723 -0.104374 -1.403972 H -6.748855 -0.688295 -0.875176 H -5.703181 0.828397 -0.956593 H -6.326654 0.236018 -2.370112 NMA-30water-NPT-pos-1_07522 FINAL SINGLE POINT ENERGY -248.222806579436 Magnitude (Debye) : 4.15866 C -2.683859 -1.918310 -0.809232 H -3.120837 -2.840409 -1.078482 H -2.097429 -1.990842 0.104272 H -2.076683 -1.425684 -1.554071 C -3.747954 -0.804171 -0.776440 O -3.684401 0.103129 0.065365 N -4.794105 -0.944056 -1.557362 H -4.821508 -1.625440 -2.287653 C -6.015878 -0.104431 -1.406233 H -6.768480 -0.674858 -0.887159 H -5.671936 0.817679 -0.969551 H -6.318189 0.253105 -2.363771 NMA-30water-NPT-pos-1_07523 FINAL SINGLE POINT ENERGY -248.222519390846 Magnitude (Debye) : 4.10596 C -2.683088 -1.915144 -0.814304 H -3.113938 -2.840226 -1.082155 H -2.106298 -1.998083 0.097655 H -2.095513 -1.412015 -1.554569 C -3.746753 -0.804509 -0.774554 O -3.680602 0.103789 0.062068 N -4.801983 -0.939032 -1.559070 H -4.817428 -1.612929 -2.300948 C -6.018531 -0.104537 -1.408723 H -6.788938 -0.659135 -0.896810 H -5.643014 0.808667 -0.972206 H -6.315777 0.266007 -2.366549 NMA-30water-NPT-pos-1_07524 FINAL SINGLE POINT ENERGY -248.223996408133 Magnitude (Debye) : 4.04655 C -2.682691 -1.910218 -0.819425 H -3.108234 -2.848263 -1.091066 H -2.116889 -2.004754 0.092129 H -2.104984 -1.404447 -1.562832 C -3.745736 -0.805339 -0.771552 O -3.676404 0.104752 0.058660 N -4.810339 -0.933931 -1.561214 H -4.812921 -1.604631 -2.317261 C -6.019668 -0.104468 -1.411473 H -6.809226 -0.641242 -0.903933 H -5.618077 0.801319 -0.964551 H -6.319075 0.274570 -2.377505 NMA-30water-NPT-pos-1_07525 FINAL SINGLE POINT ENERGY -248.226226753585 Magnitude (Debye) : 3.98433 C -2.682897 -1.903917 -0.824733 H -3.102691 -2.861109 -1.104520 H -2.127708 -2.010549 0.088730 H -2.104317 -1.402650 -1.578938 C -3.745210 -0.806599 -0.767638 O -3.671810 0.106034 0.055157 N -4.818892 -0.929096 -1.563872 H -4.808151 -1.598335 -2.333883 C -6.019399 -0.103889 -1.414601 H -6.828000 -0.621285 -0.908687 H -5.599150 0.794535 -0.948001 H -6.326726 0.278236 -2.393071 NMA-30water-NPT-pos-1_07526 FINAL SINGLE POINT ENERGY -248.228419048463 Magnitude (Debye) : 3.92515 C -2.683820 -1.896708 -0.830516 H -3.095742 -2.873690 -1.121096 H -2.137643 -2.015218 0.087795 H -2.094613 -1.407129 -1.600796 C -3.745461 -0.808245 -0.763096 O -3.666839 0.107650 0.051599 N -4.827347 -0.924861 -1.567118 H -4.803424 -1.591624 -2.347882 C -6.017940 -0.102452 -1.418230 H -6.843791 -0.599512 -0.911457 H -5.588186 0.786942 -0.924912 H -6.336876 0.276524 -2.408710 NMA-30water-NPT-pos-1_07527 FINAL SINGLE POINT ENERGY -248.230477579932 Magnitude (Debye) : 3.87579 C -2.685411 -1.889015 -0.837089 H -3.086199 -2.881290 -1.139193 H -2.146188 -2.018516 0.088665 H -2.078334 -1.418721 -1.624826 C -3.746744 -0.810244 -0.758278 O -3.661519 0.109614 0.048046 N -4.835412 -0.921480 -1.570943 H -4.799148 -1.582896 -2.357267 C -6.015567 -0.099888 -1.422418 H -6.855303 -0.576465 -0.912683 H -5.586564 0.777608 -0.898011 H -6.347670 0.269490 -2.420493 NMA-30water-NPT-pos-1_07528 FINAL SINGLE POINT ENERGY -248.232559764997 Magnitude (Debye) : 3.84181 C -2.687464 -1.881171 -0.844678 H -3.073734 -2.880836 -1.157422 H -2.153424 -2.020177 0.089810 H -2.058461 -1.437871 -1.647074 C -3.749251 -0.812558 -0.753557 O -3.655876 0.111928 0.044561 N -4.842801 -0.919074 -1.575215 H -4.795732 -1.571880 -2.361612 C -6.012573 -0.096055 -1.427118 H -6.861677 -0.553082 -0.912709 H -5.594725 0.766438 -0.869919 H -6.357598 0.257935 -2.426059 NMA-30water-NPT-pos-1_07529 FINAL SINGLE POINT ENERGY -248.234412525682 Magnitude (Debye) : 3.82666 C -2.689685 -1.873410 -0.853371 H -3.058977 -2.871425 -1.174827 H -2.159787 -2.019926 0.089324 H -2.037725 -1.464117 -1.664220 C -3.753098 -0.815118 -0.749288 O -3.649928 0.114572 0.041193 N -4.849243 -0.917623 -1.579672 H -4.793473 -1.559705 -2.362184 C -6.009211 -0.090951 -1.432179 H -6.862685 -0.530718 -0.911690 H -5.612021 0.754287 -0.842821 H -6.365701 0.243393 -2.424999 NMA-30water-NPT-pos-1_07530 FINAL SINGLE POINT ENERGY -248.235404887052 Magnitude (Debye) : 3.83152 C -2.691762 -1.865857 -0.863112 H -3.043444 -2.854434 -1.191000 H -2.165772 -2.017549 0.085543 H -2.018096 -1.495944 -1.674212 C -3.758309 -0.817808 -0.745763 O -3.643697 0.117502 0.037959 N -4.854513 -0.916986 -1.583961 H -4.792503 -1.548571 -2.361588 C -6.005676 -0.084708 -1.437362 H -6.858790 -0.511064 -0.909595 H -5.636788 0.742850 -0.818281 H -6.371708 0.227983 -2.418886 NMA-30water-NPT-pos-1_07531 FINAL SINGLE POINT ENERGY -248.234982367102 Magnitude (Debye) : 3.85543 C -2.693438 -1.858528 -0.873723 H -3.029357 -2.833332 -1.206119 H -2.171690 -2.012972 0.077550 H -2.000480 -1.530887 -1.676562 C -3.764815 -0.820468 -0.743187 O -3.637226 0.120645 0.034842 N -4.858454 -0.916959 -1.587716 H -4.792814 -1.540955 -2.362834 C -6.002102 -0.077564 -1.442357 H -6.851039 -0.495970 -0.906297 H -5.666609 0.734350 -0.797227 H -6.376058 0.214138 -2.410926 NMA-30water-NPT-pos-1_07532 FINAL SINGLE POINT ENERGY -248.233320268766 Magnitude (Debye) : 3.89520 C -2.694558 -1.851356 -0.884940 H -3.019295 -2.812999 -1.220822 H -2.177556 -2.006329 0.065451 H -1.984632 -1.565822 -1.672385 C -3.772455 -0.822899 -0.741677 O -3.630584 0.123906 0.031794 N -4.860989 -0.917350 -1.590668 H -4.794366 -1.538479 -2.367917 C -5.998576 -0.069812 -1.446834 H -6.840766 -0.487159 -0.901751 H -5.698715 0.731056 -0.780124 H -6.379714 0.204187 -2.405098 NMA-30water-NPT-pos-1_07533 FINAL SINGLE POINT ENERGY -248.231213481060 Magnitude (Debye) : 3.94532 C -2.695121 -1.844269 -0.896472 H -3.015618 -2.798270 -1.235810 H -2.183075 -1.998001 0.050406 H -1.969291 -1.597391 -1.664149 C -3.780978 -0.824896 -0.741279 O -3.623868 0.127181 0.028745 N -4.862115 -0.918052 -1.592735 H -4.797205 -1.541006 -2.376656 C -5.995175 -0.061735 -1.450512 H -6.829176 -0.485892 -0.896212 H -5.730436 0.734691 -0.767312 H -6.383660 0.199835 -2.404701 NMA-30water-NPT-pos-1_07534 FINAL SINGLE POINT ENERGY -248.229402808629 Magnitude (Debye) : 3.99911 C -2.695281 -1.837304 -0.908091 H -3.019713 -2.791953 -1.251251 H -2.187761 -1.988614 0.034403 H -1.952702 -1.622552 -1.655035 C -3.790061 -0.826270 -0.741984 O -3.617192 0.130358 0.025624 N -4.861910 -0.919034 -1.594028 H -4.801455 -1.546711 -2.386721 C -5.992024 -0.053551 -1.453240 H -6.816987 -0.492647 -0.890386 H -5.759563 0.745932 -0.759342 H -6.388293 0.201724 -2.410845 NMA-30water-NPT-pos-1_07535 FINAL SINGLE POINT ENERGY -248.227998275374 Magnitude (Debye) : 4.05089 C -2.695307 -1.830689 -0.919700 H -3.031452 -2.793484 -1.266388 H -2.191135 -1.978969 0.019731 H -1.933518 -1.639102 -1.647943 C -3.799326 -0.826876 -0.743761 O -3.610681 0.133337 0.022371 N -4.860529 -0.920285 -1.594767 H -4.807213 -1.553067 -2.394832 C -5.989318 -0.045394 -1.455034 H -6.804283 -0.506931 -0.885410 H -5.784524 0.764211 -0.757086 H -6.393098 0.209334 -2.421871 NMA-30water-NPT-pos-1_07536 FINAL SINGLE POINT ENERGY -248.226789792002 Magnitude (Debye) : 4.09809 C -2.695460 -1.824791 -0.931349 H -3.049229 -2.799359 -1.279754 H -2.192996 -1.969893 0.008266 H -1.911763 -1.645983 -1.644503 C -3.808358 -0.826623 -0.746556 O -3.604457 0.136030 0.018946 N -4.858197 -0.921735 -1.595178 H -4.814423 -1.557986 -2.398190 C -5.987285 -0.037337 -1.456032 H -6.790655 -0.527298 -0.882625 H -5.804360 0.787893 -0.761538 H -6.396890 0.221274 -2.434203 NMA-30water-NPT-pos-1_07537 FINAL SINGLE POINT ENERGY -248.225636998778 Magnitude (Debye) : 4.14190 C -2.695883 -1.819978 -0.943147 H -3.070525 -2.804924 -1.289827 H -2.193642 -1.962063 0.000784 H -1.889232 -1.643249 -1.644695 C -3.816709 -0.825472 -0.750297 O -3.598619 0.138369 0.015329 N -4.855181 -0.923223 -1.595419 H -4.822853 -1.560545 -2.395412 C -5.986110 -0.029437 -1.456417 H -6.775533 -0.551573 -0.883239 H -5.818595 0.814710 -0.773417 H -6.398380 0.235759 -2.443918 NMA-30water-NPT-pos-1_07538 FINAL SINGLE POINT ENERGY -248.224566132777 Magnitude (Debye) : 4.18589 C -2.696562 -1.816502 -0.955156 H -3.092609 -2.806145 -1.295639 H -2.193916 -1.955892 -0.003317 H -1.868995 -1.631794 -1.647284 C -3.823912 -0.823425 -0.754882 O -3.593233 0.140308 0.011520 N -4.851758 -0.924489 -1.595555 H -4.832145 -1.561251 -2.386870 C -5.985864 -0.021764 -1.456364 H -6.758574 -0.577209 -0.888003 H -5.827078 0.842294 -0.792791 H -6.396675 0.251022 -2.448096 NMA-30water-NPT-pos-1_07539 FINAL SINGLE POINT ENERGY -248.223659799789 Magnitude (Debye) : 4.23362 C -2.697383 -1.814444 -0.967324 H -3.113109 -2.800661 -1.297069 H -2.194990 -1.951534 -0.005725 H -1.854396 -1.613025 -1.650668 C -3.829504 -0.820511 -0.760169 O -3.588340 0.141821 0.007525 N -4.848203 -0.925199 -1.595563 H -4.841926 -1.561906 -2.374527 C -5.986483 -0.014424 -1.456008 H -6.739980 -0.601697 -0.896993 H -5.829866 0.868627 -0.818853 H -6.391575 0.265591 -2.445563 NMA-30water-NPT-pos-1_07540 FINAL SINGLE POINT ENERGY -248.222889721258 Magnitude (Debye) : 4.28569 C -2.698210 -1.813699 -0.979475 H -3.130386 -2.788196 -1.294897 H -2.198000 -1.948969 -0.008534 H -1.848093 -1.588575 -1.653602 C -3.833052 -0.816774 -0.765986 O -3.583971 0.142907 0.003356 N -4.844773 -0.925003 -1.595384 H -4.851910 -1.565038 -2.361219 C -5.987776 -0.007554 -1.455448 H -6.720677 -0.622920 -0.909531 H -5.827154 0.892347 -0.849911 H -6.383664 0.278448 -2.437154 NMA-30water-NPT-pos-1_07541 FINAL SINGLE POINT ENERGY -248.222184697869 Magnitude (Debye) : 4.33808 C -2.698944 -1.813990 -0.991351 H -3.143781 -2.770601 -1.290713 H -2.203684 -1.948101 -0.013532 H -1.851471 -1.560076 -1.655608 C -3.834199 -0.812272 -0.772143 O -3.580144 0.143594 -0.000971 N -4.841696 -0.923614 -1.595003 H -4.861943 -1.572862 -2.349382 C -5.989456 -0.001310 -1.454735 H -6.702291 -0.639414 -0.924229 H -5.819225 0.912844 -0.883561 H -6.374242 0.289089 -2.425579 NMA-30water-NPT-pos-1_07542 FINAL SINGLE POINT ENERGY -248.221408627600 Magnitude (Debye) : 4.38177 C -2.699555 -1.814896 -1.002650 H -3.153690 -2.751570 -1.286734 H -2.212153 -1.948826 -0.021684 H -1.864390 -1.528966 -1.657115 C -3.832689 -0.807083 -0.778470 O -3.576874 0.143937 -0.005435 N -4.839164 -0.920892 -1.594524 H -4.871938 -1.586127 -2.339730 C -5.991175 0.004159 -1.453893 H -6.686952 -0.650463 -0.939162 H -5.806438 0.930145 -0.917027 H -6.365083 0.297464 -2.414854 NMA-30water-NPT-pos-1_07543 FINAL SINGLE POINT ENERGY -248.220814213526 Magnitude (Debye) : 4.40480 C -2.700098 -1.815931 -1.013078 H -3.161368 -2.735834 -1.285457 H -2.222819 -1.951081 -0.032894 H -1.885232 -1.496334 -1.659388 C -3.828413 -0.801319 -0.784847 O -3.574163 0.144024 -0.009999 N -4.837325 -0.916881 -1.594185 H -4.881778 -1.603611 -2.330843 C -5.992591 0.008749 -1.452947 H -6.676910 -0.655985 -0.952175 H -5.789273 0.944593 -0.947617 H -6.357972 0.303743 -2.409128 NMA-30water-NPT-pos-1_07544 FINAL SINGLE POINT ENERGY -248.221183752397 Magnitude (Debye) : 4.39759 C -2.700734 -1.816675 -1.022418 H -3.168275 -2.727607 -1.289122 H -2.234466 -1.954870 -0.046035 H -1.911250 -1.462878 -1.664260 C -3.821433 -0.795139 -0.791232 O -3.571999 0.143967 -0.014597 N -4.836278 -0.911760 -1.594270 H -4.891279 -1.622706 -2.320043 C -5.993444 0.012437 -1.452000 H -6.674017 -0.656207 -0.961306 H -5.768412 0.956432 -0.973174 H -6.354114 0.307927 -2.411080 NMA-30water-NPT-pos-1_07545 FINAL SINGLE POINT ENERGY -248.223073354164 Magnitude (Debye) : 4.35746 C -2.701727 -1.816914 -1.030586 H -3.175105 -2.728714 -1.299112 H -2.245448 -1.960270 -0.059273 H -1.939286 -1.429054 -1.673593 C -3.811997 -0.788745 -0.797673 O -3.570346 0.143905 -0.019135 N -4.836059 -0.905758 -1.595005 H -4.900256 -1.640588 -2.304798 C -5.993611 0.015300 -1.451262 H -6.679186 -0.651213 -0.965209 H -5.744808 0.965489 -0.992387 H -6.353707 0.309555 -2.420699 NMA-30water-NPT-pos-1_07546 FINAL SINGLE POINT ENERGY -248.226213010832 Magnitude (Debye) : 4.28977 C -2.703377 -1.816692 -1.037671 H -3.181188 -2.737632 -1.315606 H -2.254025 -1.967380 -0.070687 H -1.966721 -1.395455 -1.688524 C -3.800513 -0.782370 -0.804292 O -3.569137 0.143989 -0.023496 N -4.836615 -0.899071 -1.596470 H -4.908627 -1.655264 -2.283746 C -5.993102 0.017476 -1.451020 H -6.692025 -0.640630 -0.963431 H -5.719681 0.971138 -1.004858 H -6.355975 0.307789 -2.435327 NMA-30water-NPT-pos-1_07547 FINAL SINGLE POINT ENERGY -248.229713665318 Magnitude (Debye) : 4.20705 C -2.705893 -1.816220 -1.043912 H -3.184820 -2.750268 -1.337698 H -2.258777 -1.976225 -0.079064 H -1.992206 -1.363255 -1.708804 C -3.787507 -0.776238 -0.811243 O -3.568269 0.144367 -0.027555 N -4.837803 -0.891824 -1.598589 H -4.916500 -1.666160 -2.257092 C -5.992018 0.019112 -1.451544 H -6.710813 -0.623642 -0.956401 H -5.694420 0.972564 -1.010931 H -6.359613 0.301817 -2.450908 NMA-30water-NPT-pos-1_07548 FINAL SINGLE POINT ENERGY -248.232734340442 Magnitude (Debye) : 4.12485 C -2.709298 -1.815729 -1.049614 H -3.184172 -2.761780 -1.363837 H -2.258950 -1.986624 -0.084522 H -2.015686 -1.334345 -1.732686 C -3.773575 -0.770527 -0.818669 O -3.567619 0.145167 -0.031200 N -4.839406 -0.884062 -1.601154 H -4.924200 -1.674258 -2.226466 C -5.990501 0.020326 -1.452994 H -6.732881 -0.599368 -0.945179 H -5.670409 0.969176 -1.011443 H -6.363313 0.291279 -2.463525 NMA-30water-NPT-pos-1_07549 FINAL SINGLE POINT ENERGY -248.234937142768 Magnitude (Debye) : 4.05785 C -2.713413 -1.815381 -1.055064 H -3.178100 -2.768162 -1.392287 H -2.254589 -1.998126 -0.088597 H -2.037761 -1.310994 -1.757488 C -3.759337 -0.765335 -0.826652 O -3.567058 0.146479 -0.034353 N -4.841166 -0.875784 -1.603898 H -4.932239 -1.681733 -2.194361 C -5.988697 0.021203 -1.455387 H -6.755208 -0.567355 -0.931078 H -5.648845 0.960966 -1.007484 H -6.366148 0.276490 -2.470494 NMA-30water-NPT-pos-1_07550 FINAL SINGLE POINT ENERGY -248.236358887315 Magnitude (Debye) : 4.01463 C -2.717928 -1.815249 -1.060473 H -3.166510 -2.767105 -1.421481 H -2.246390 -2.010055 -0.093699 H -2.058889 -1.295224 -1.780456 C -3.745400 -0.760663 -0.835189 O -3.566464 0.148344 -0.036980 N -4.842814 -0.867006 -1.606574 H -4.941179 -1.691005 -2.163195 C -5.986730 0.021801 -1.458595 H -6.775013 -0.527968 -0.915335 H -5.630582 0.948706 -1.000226 H -6.367766 0.258455 -2.470910 NMA-30water-NPT-pos-1_07551 FINAL SINGLE POINT ENERGY -248.236976247772 Magnitude (Debye) : 3.99645 C -2.722471 -1.815323 -1.065962 H -3.150416 -2.758314 -1.450280 H -2.235382 -2.021634 -0.102273 H -2.078886 -1.288277 -1.799495 C -3.732323 -0.756410 -0.844180 O -3.565734 0.150747 -0.039099 N -4.844104 -0.857858 -1.609041 H -4.951417 -1.703399 -2.134330 C -5.984673 0.022176 -1.462362 H -6.790219 -0.482530 -0.898861 H -5.616042 0.933946 -0.990825 H -6.368452 0.238752 -2.465788 NMA-30water-NPT-pos-1_07552 FINAL SINGLE POINT ENERGY -248.236385695787 Magnitude (Debye) : 3.99703 C -2.726676 -1.815523 -1.071576 H -3.131820 -2.743495 -1.478146 H -2.222604 -2.032161 -0.116040 H -2.096765 -1.290305 -1.813586 C -3.720598 -0.752398 -0.853443 O -3.564782 0.153627 -0.040775 N -4.844833 -0.848636 -1.611288 H -4.963004 -1.718211 -2.107652 C -5.982547 0.022399 -1.466333 H -6.799704 -0.433247 -0.882134 H -5.605213 0.918820 -0.980409 H -6.369086 0.219319 -2.457837 NMA-30water-NPT-pos-1_07553 FINAL SINGLE POINT ENERGY -248.234394687878 Magnitude (Debye) : 4.00658 C -2.730238 -1.815712 -1.077298 H -3.113444 -2.726029 -1.505199 H -2.208863 -2.041148 -0.135537 H -2.110816 -1.300299 -1.822942 C -3.710636 -0.748409 -0.862743 O -3.563554 0.156891 -0.042105 N -4.844867 -0.839770 -1.613405 H -4.975620 -1.732961 -2.082040 C -5.980336 0.022573 -1.470115 H -6.803368 -0.382959 -0.865202 H -5.597719 0.905719 -0.970127 H -6.370939 0.202146 -2.450757 NMA-30water-NPT-pos-1_07554 FINAL SINGLE POINT ENERGY -248.231546771153 Magnitude (Debye) : 4.01600 C -2.732959 -1.815739 -1.083089 H -3.098250 -2.710120 -1.532010 H -2.194589 -2.048436 -0.159974 H -2.118854 -1.316258 -1.828899 C -3.702753 -0.744217 -0.871820 O -3.562021 0.160428 -0.043207 N -4.844138 -0.831718 -1.615510 H -4.988692 -1.744634 -2.056268 C -5.978009 0.022858 -1.473362 H -6.801956 -0.334777 -0.847827 H -5.592969 0.896880 -0.961225 H -6.375213 0.188894 -2.447944 NMA-30water-NPT-pos-1_07555 FINAL SINGLE POINT ENERGY -248.228940171183 Magnitude (Debye) : 4.01930 C -2.734768 -1.815506 -1.088944 H -3.088756 -2.699347 -1.559022 H -2.179809 -2.054230 -0.187364 H -2.118673 -1.335605 -1.833494 C -3.697148 -0.739629 -0.880426 O -3.560170 0.164124 -0.044198 N -4.842637 -0.824851 -1.617689 H -5.001584 -1.751021 -2.029710 C -5.975561 0.023474 -1.475873 H -6.796692 -0.291690 -0.829724 H -5.590299 0.893995 -0.955116 H -6.382454 0.180558 -2.450981 NMA-30water-NPT-pos-1_07556 FINAL SINGLE POINT ENERGY -248.227386874551 Magnitude (Debye) : 4.01406 C -2.735713 -1.815030 -1.094977 H -3.086372 -2.695170 -1.585809 H -2.164272 -2.059067 -0.214955 H -2.108726 -1.355857 -1.838694 C -3.693875 -0.734503 -0.888339 O -3.557993 0.167881 -0.045186 N -4.840388 -0.819364 -1.619966 H -5.013768 -1.751561 -2.002615 C -5.973033 0.024686 -1.477629 H -6.788795 -0.256197 -0.810850 H -5.589108 0.897940 -0.953338 H -6.392177 0.177324 -2.458812 NMA-30water-NPT-pos-1_07557 FINAL SINGLE POINT ENERGY -248.226879493602 Magnitude (Debye) : 4.00105 C -2.735890 -1.814434 -1.101462 H -3.091150 -2.696403 -1.610727 H -2.147766 -2.063649 -0.239933 H -2.088878 -1.375318 -1.845505 C -3.692837 -0.728766 -0.895372 O -3.555479 0.171616 -0.046264 N -4.837451 -0.815257 -1.622310 H -5.024967 -1.747600 -1.976036 C -5.970506 0.026777 -1.478745 H -6.779097 -0.230083 -0.791602 H -5.588948 0.908688 -0.957408 H -6.403034 0.178675 -2.468263 NMA-30water-NPT-pos-1_07558 FINAL SINGLE POINT ENERGY -248.227081251408 Magnitude (Debye) : 3.98399 C -2.735351 -1.813881 -1.108769 H -3.102054 -2.700043 -1.631347 H -2.130562 -2.068597 -0.260247 H -2.060814 -1.393400 -1.853480 C -3.693799 -0.722414 -0.901383 O -3.552627 0.175274 -0.047505 N -4.833923 -0.812348 -1.624658 H -5.035203 -1.742040 -1.951523 C -5.968080 0.029997 -1.479371 H -6.767870 -0.214314 -0.772837 H -5.589563 0.925404 -0.968579 H -6.413378 0.183641 -2.475466 NMA-30water-NPT-pos-1_07559 FINAL SINGLE POINT ENERGY -248.227838455176 Magnitude (Debye) : 3.96866 C -2.734040 -1.813491 -1.117231 H -3.117485 -2.702717 -1.645317 H -2.113761 -2.074207 -0.275180 H -2.027773 -1.410398 -1.861021 C -3.696397 -0.715513 -0.906266 O -3.549440 0.178824 -0.048966 N -4.829938 -0.810348 -1.626949 H -5.044677 -1.738341 -1.930645 C -5.965823 0.034534 -1.479614 H -6.754916 -0.209057 -0.755694 H -5.590865 0.946669 -0.987578 H -6.421849 0.191042 -2.477249 NMA-30water-NPT-pos-1_07560 FINAL SINGLE POINT ENERGY -248.229175639293 Magnitude (Debye) : 3.96062 C -2.731808 -1.813303 -1.127014 H -3.135762 -2.701848 -1.651103 H -2.099273 -2.080375 -0.285341 H -1.993727 -1.426967 -1.866222 C -3.700174 -0.708194 -0.909951 O -3.545927 0.182263 -0.050683 N -4.825675 -0.808975 -1.629164 H -5.053494 -1.739002 -1.914436 C -5.963736 0.040478 -1.479506 H -6.739799 -0.213746 -0.741317 H -5.592855 0.970777 -1.014393 H -6.427754 0.199683 -2.471985 NMA-30water-NPT-pos-1_07561 FINAL SINGLE POINT ENERGY -248.230921286555 Magnitude (Debye) : 3.96232 C -2.728485 -1.813268 -1.138076 H -3.155477 -2.696264 -1.648366 H -2.089375 -2.086713 -0.292112 H -1.962452 -1.443646 -1.867712 C -3.704623 -0.700638 -0.912416 O -3.542110 0.185614 -0.052669 N -4.821368 -0.808052 -1.631351 H -5.061361 -1.744293 -1.903069 C -5.961750 0.047810 -1.479014 H -6.722135 -0.227182 -0.730577 H -5.595547 0.996035 -1.048160 H -6.431262 0.208475 -2.459961 NMA-30water-NPT-pos-1_07562 FINAL SINGLE POINT ENERGY -248.232468521405 Magnitude (Debye) : 3.97166 C -2.723963 -1.813251 -1.150178 H -3.175718 -2.686362 -1.638015 H -2.086104 -2.092759 -0.296939 H -1.936820 -1.460613 -1.865153 C -3.709233 -0.693074 -0.913688 O -3.538023 0.188923 -0.054912 N -4.817293 -0.807531 -1.633613 H -5.067524 -1.752170 -1.895967 C -5.959732 0.056394 -1.478055 H -6.701820 -0.247672 -0.723879 H -5.598879 1.021013 -1.087187 H -6.433441 0.216508 -2.443349 NMA-30water-NPT-pos-1_07563 FINAL SINGLE POINT ENERGY -248.233181203240 Magnitude (Debye) : 3.98277 C -2.718255 -1.813052 -1.162940 H -3.196183 -2.673942 -1.622000 H -2.090762 -2.098146 -0.300786 H -1.918354 -1.477599 -1.859420 C -3.713538 -0.685755 -0.913863 O -3.533717 0.192262 -0.057375 N -4.813735 -0.807424 -1.636067 H -5.071052 -1.759443 -1.892241 C -5.957516 0.065994 -1.476530 H -6.679152 -0.273178 -0.721080 H -5.602671 1.044719 -1.129110 H -6.436092 0.223048 -2.425779 NMA-30water-NPT-pos-1_07564 FINAL SINGLE POINT ENERGY -248.232862146922 Magnitude (Debye) : 3.98868 C -2.711536 -1.812447 -1.175897 H -3.217083 -2.661669 -1.602882 H -2.103652 -2.102696 -0.303871 H -1.906981 -1.493909 -1.852536 C -3.717150 -0.678950 -0.913105 O -3.529248 0.195717 -0.059994 N -4.810922 -0.807703 -1.638804 H -5.071240 -1.763292 -1.891134 C -5.954936 0.076298 -1.474376 H -6.654830 -0.301482 -0.721521 H -5.606602 1.066634 -1.171170 H -6.441279 0.227452 -2.411327 NMA-30water-NPT-pos-1_07565 FINAL SINGLE POINT ENERGY -248.231716817979 Magnitude (Debye) : 3.98453 C -2.704156 -1.811249 -1.188562 H -3.238760 -2.652126 -1.583221 H -2.124042 -2.106423 -0.305672 H -1.901049 -1.508523 -1.847419 C -3.719769 -0.672914 -0.911646 O -3.524662 0.199378 -0.062692 N -4.808974 -0.808240 -1.641857 H -5.067913 -1.762335 -1.892289 C -5.951872 0.086967 -1.471645 H -6.629846 -0.330336 -0.724170 H -5.610260 1.086617 -1.210573 H -6.450544 0.229027 -2.403008 NMA-30water-NPT-pos-1_07566 FINAL SINGLE POINT ENERGY -248.229993829345 Magnitude (Debye) : 3.97009 C -2.696634 -1.809388 -1.200496 H -3.261069 -2.646754 -1.565011 H -2.150339 -2.109470 -0.305177 H -1.897754 -1.520328 -1.847334 C -3.721195 -0.667871 -0.909767 O -3.519990 0.203330 -0.065385 N -4.807882 -0.808779 -1.645185 H -5.061534 -1.757036 -1.895840 C -5.948303 0.097671 -1.468568 H -6.605329 -0.357575 -0.727832 H -5.613245 1.104709 -1.244842 H -6.464142 0.226961 -2.401439 NMA-30water-NPT-pos-1_07567 FINAL SINGLE POINT ENERGY -248.227888964307 Magnitude (Debye) : 3.95047 C -2.689585 -1.806937 -1.211369 H -3.282915 -2.645253 -1.549452 H -2.180433 -2.111990 -0.301354 H -1.894179 -1.528512 -1.854963 C -3.721321 -0.663990 -0.907775 O -3.515252 0.207635 -0.068000 N -4.807518 -0.808965 -1.648685 H -5.053128 -1.749493 -1.902349 C -5.944335 0.108111 -1.465533 H -6.582376 -0.381179 -0.731357 H -5.615272 1.120916 -1.272084 H -6.480812 0.220483 -2.404620 NMA-30water-NPT-pos-1_07568 FINAL SINGLE POINT ENERGY -248.225713436013 Magnitude (Debye) : 3.93472 C -2.683559 -1.804058 -1.220984 H -3.302327 -2.645887 -1.537147 H -2.212100 -2.113984 -0.293748 H -1.888713 -1.532987 -1.871284 C -3.720125 -0.661370 -0.905974 O -3.510459 0.212323 -0.070487 N -4.807671 -0.808405 -1.652212 H -5.043988 -1.742568 -1.912589 C -5.940156 0.118011 -1.462984 H -6.561911 -0.399329 -0.733780 H -5.616232 1.135076 -1.291099 H -6.498250 0.209174 -2.408992 NMA-30water-NPT-pos-1_07569 FINAL SINGLE POINT ENERGY -248.223891100362 Magnitude (Debye) : 3.93296 C -2.678885 -1.800919 -1.229277 H -3.317048 -2.646397 -1.528464 H -2.243325 -2.115180 -0.282946 H -1.881957 -1.534561 -1.894909 C -3.717646 -0.660027 -0.904635 O -3.505614 0.217381 -0.072830 N -4.808085 -0.806781 -1.655611 H -5.035236 -1.738477 -1.927171 C -5.935971 0.127110 -1.461295 H -6.544608 -0.410475 -0.734356 H -5.616165 1.146870 -1.301367 H -6.513913 0.193220 -2.410927 NMA-30water-NPT-pos-1_07570 FINAL SINGLE POINT ENERGY -248.222725285074 Magnitude (Debye) : 3.95197 C -2.675641 -1.797639 -1.236259 H -3.325253 -2.644915 -1.523776 H -2.272415 -2.115054 -0.270615 H -1.876355 -1.534651 -1.922475 C -3.713970 -0.659894 -0.903973 O -3.500721 0.222755 -0.075046 N -4.808513 -0.803950 -1.658757 H -5.027445 -1.737436 -1.946150 C -5.931952 0.135162 -1.460694 H -6.530887 -0.413441 -0.732523 H -5.615205 1.155922 -1.302961 H -6.525722 0.173447 -2.407847 NMA-30water-NPT-pos-1_07571 FINAL SINGLE POINT ENERGY -248.222398244866 Magnitude (Debye) : 3.99240 C -2.673735 -1.794275 -1.241961 H -3.326063 -2.640522 -1.523529 H -2.297951 -2.112985 -0.259067 H -1.874877 -1.534718 -1.949827 C -3.709231 -0.660824 -0.904137 O -3.495785 0.228350 -0.077191 N -4.808748 -0.799971 -1.661575 H -5.020571 -1.737363 -1.968861 C -5.928210 0.141949 -1.461241 H -6.520951 -0.407549 -0.727831 H -5.613511 1.161947 -1.296458 H -6.532503 0.151193 -2.398788 NMA-30water-NPT-pos-1_07572 FINAL SINGLE POINT ENERGY -248.223010611872 Magnitude (Debye) : 4.04886 C -2.673009 -1.790832 -1.246399 H -3.319760 -2.633460 -1.528204 H -2.318687 -2.108486 -0.250580 H -1.879735 -1.535788 -1.973247 C -3.703605 -0.662600 -0.905208 O -3.490826 0.234040 -0.079350 N -4.808629 -0.795045 -1.664033 H -5.014211 -1.734881 -1.994135 C -5.924795 0.147302 -1.462823 H -6.514819 -0.392708 -0.719927 H -5.611229 1.164845 -1.282864 H -6.534228 0.128088 -2.384572 NMA-30water-NPT-pos-1_07573 FINAL SINGLE POINT ENERGY -248.224463800453 Magnitude (Debye) : 4.11230 C -2.673311 -1.787265 -1.249567 H -3.307751 -2.625062 -1.538236 H -2.333494 -2.101386 -0.246788 H -1.891671 -1.538193 -1.990240 C -3.697305 -0.664951 -0.907210 O -3.485867 0.239674 -0.081625 N -4.808030 -0.789400 -1.666111 H -5.007925 -1.726851 -2.020743 C -5.921679 0.151122 -1.465171 H -6.512327 -0.369430 -0.708598 H -5.608453 1.164730 -1.263559 H -6.532054 0.105812 -2.367687 NMA-30water-NPT-pos-1_07574 FINAL SINGLE POINT ENERGY -248.226360059665 Magnitude (Debye) : 4.17350 C -2.674534 -1.783507 -1.251448 H -3.292246 -2.617395 -1.553872 H -2.341372 -2.091937 -0.248312 H -1.909734 -1.541507 -1.999914 C -3.690566 -0.667567 -0.910112 O -3.480933 0.245090 -0.084131 N -4.806849 -0.783211 -1.667771 H -5.001447 -1.711531 -2.047828 C -5.918768 0.153397 -1.467887 H -6.513088 -0.338777 -0.693901 H -5.605220 1.161899 -1.240252 H -6.528117 0.085865 -2.351823 NMA-30water-NPT-pos-1_07575 FINAL SINGLE POINT ENERGY -248.228242372455 Magnitude (Debye) : 4.22573 C -2.676646 -1.779511 -1.252027 H -3.275672 -2.612595 -1.574975 H -2.341509 -2.080816 -0.254659 H -1.931380 -1.544612 -2.003075 C -3.683638 -0.670118 -0.913834 O -3.476037 0.250125 -0.086980 N -4.805000 -0.776557 -1.668942 H -4.994753 -1.689074 -2.075173 C -5.915936 0.154198 -1.470506 H -6.516470 -0.302245 -0.676316 H -5.601507 1.156792 -1.214928 H -6.524932 0.069430 -2.340901 NMA-30water-NPT-pos-1_07576 FINAL SINGLE POINT ENERGY -248.229757708258 Magnitude (Debye) : 4.26649 C -2.679713 -1.775316 -1.251326 H -3.259933 -2.611989 -1.600751 H -2.333351 -2.069051 -0.264381 H -1.952900 -1.545880 -2.002017 C -3.676771 -0.672271 -0.918258 O -3.471184 0.254624 -0.090277 N -4.802426 -0.769427 -1.669522 H -4.988010 -1.661392 -2.103289 C -5.913103 0.153674 -1.472611 H -6.521608 -0.261656 -0.656865 H -5.597230 1.149971 -1.189759 H -6.524407 0.057387 -2.337653 NMA-30water-NPT-pos-1_07577 FINAL SINGLE POINT ENERGY -248.230748882608 Magnitude (Debye) : 4.29720 C -2.683859 -1.771081 -1.249434 H -3.245879 -2.615421 -1.629550 H -2.316701 -2.057836 -0.275513 H -1.970297 -1.543516 -1.999805 C -3.670202 -0.673710 -0.923227 O -3.466366 0.258455 -0.094108 N -4.799099 -0.761760 -1.669399 H -4.981437 -1.631435 -2.133236 C -5.910301 0.152017 -1.473926 H -6.527490 -0.219079 -0.637077 H -5.592237 1.142138 -1.166969 H -6.526919 0.050446 -2.342393 NMA-30water-NPT-pos-1_07578 FINAL SINGLE POINT ENERGY -248.231241295583 Magnitude (Debye) : 4.32130 C -2.689153 -1.767068 -1.246560 H -3.233296 -2.621255 -1.658925 H -2.291866 -2.048254 -0.286269 H -1.980608 -1.536049 -1.998996 C -3.664137 -0.674154 -0.928557 O -3.461563 0.261517 -0.098537 N -4.795036 -0.753533 -1.668492 H -4.975079 -1.601947 -2.166098 C -5.907681 0.149455 -1.474360 H -6.533094 -0.176761 -0.618773 H -5.586307 1.134124 -1.148655 H -6.531114 0.049207 -2.352878 NMA-30water-NPT-pos-1_07579 FINAL SINGLE POINT ENERGY -248.231306300666 Magnitude (Debye) : 4.34155 C -2.695458 -1.763568 -1.243036 H -3.221371 -2.627062 -1.686055 H -2.259861 -2.040980 -0.295797 H -1.983118 -1.522811 -2.000344 C -3.658737 -0.673377 -0.934043 O -3.456743 0.263754 -0.103595 N -4.790314 -0.744842 -1.666814 H -4.968579 -1.574186 -2.202217 C -5.905454 0.146247 -1.473955 H -6.537571 -0.137055 -0.603707 H -5.579182 1.126851 -1.136598 H -6.534608 0.054057 -2.365359 NMA-30water-NPT-pos-1_07580 FINAL SINGLE POINT ENERGY -248.230920187198 Magnitude (Debye) : 4.35835 C -2.702367 -1.760824 -1.239268 H -3.209279 -2.630529 -1.708327 H -2.222575 -2.036096 -0.304585 H -1.979610 -1.504116 -2.002476 C -3.654115 -0.671229 -0.939483 O -3.451874 0.265157 -0.109276 N -4.785078 -0.735933 -1.664509 H -4.961121 -1.547420 -2.240681 C -5.903810 0.142691 -1.472808 H -6.540397 -0.102270 -0.593199 H -5.570637 1.121226 -1.132108 H -6.535011 0.064994 -2.376046 NMA-30water-NPT-pos-1_07581 FINAL SINGLE POINT ENERGY -248.230266919123 Magnitude (Debye) : 4.36978 C -2.709270 -1.758981 -1.235629 H -3.196605 -2.630188 -1.723852 H -2.182725 -2.033152 -0.314201 H -1.973455 -1.481061 -2.002817 C -3.650332 -0.667648 -0.944691 O -3.446929 0.265775 -0.115535 N -4.779532 -0.727152 -1.661841 H -4.951624 -1.519616 -2.279478 C -5.902859 0.139115 -1.471025 H -6.541458 -0.074485 -0.587857 H -5.560590 1.117995 -1.135903 H -6.530713 0.081533 -2.382199 NMA-30water-NPT-pos-1_07582 FINAL SINGLE POINT ENERGY -248.229769304215 Magnitude (Debye) : 4.37296 C -2.715485 -1.758056 -1.232381 H -3.183538 -2.625806 -1.731793 H -2.143496 -2.031409 -0.326488 H -1.968279 -1.455123 -1.998940 C -3.647400 -0.662674 -0.949516 O -3.441882 0.265708 -0.122284 N -4.773916 -0.718840 -1.659130 H -4.939083 -1.488708 -2.316255 C -5.902593 0.135872 -1.468689 H -6.541047 -0.055338 -0.587451 H -5.549195 1.117587 -1.148031 H -6.521271 0.102728 -2.382680 NMA-30water-NPT-pos-1_07583 FINAL SINGLE POINT ENERGY -248.229694699463 Magnitude (Debye) : 4.36511 C -2.720384 -1.757926 -1.229651 H -3.170903 -2.618519 -1.732483 H -2.107983 -2.030138 -0.342709 H -1.966968 -1.427793 -1.989503 C -3.645272 -0.656453 -0.953854 O -3.436705 0.265112 -0.129393 N -4.768470 -0.711257 -1.656683 H -4.922835 -1.453598 -2.349165 C -5.902870 0.133310 -1.465855 H -6.539788 -0.045866 -0.590943 H -5.536911 1.120006 -1.167829 H -6.507487 0.127271 -2.378114 NMA-30water-NPT-pos-1_07584 FINAL SINGLE POINT ENERGY -248.229834536374 Magnitude (Debye) : 4.34427 C -2.723497 -1.758327 -1.227442 H -3.160051 -2.610675 -1.727345 H -2.078645 -2.028848 -0.362975 H -1.971149 -1.400315 -1.974632 C -3.643855 -0.649233 -0.957648 O -3.431364 0.264185 -0.136696 N -4.763420 -0.704540 -1.654734 H -4.902708 -1.414607 -2.377486 C -5.903427 0.131753 -1.462549 H -6.538511 -0.046420 -0.596689 H -5.524502 1.124800 -1.193917 H -6.491261 0.153647 -2.370715 NMA-30water-NPT-pos-1_07585 FINAL SINGLE POINT ENERGY -248.229697550442 Magnitude (Debye) : 4.30991 C -2.724570 -1.758912 -1.225681 H -3.152565 -2.605297 -1.718538 H -2.056899 -2.027410 -0.386036 H -1.981026 -1.373533 -1.955922 C -3.643023 -0.641345 -0.960887 O -3.425823 0.263162 -0.143995 N -4.758963 -0.698702 -1.653418 H -4.879013 -1.373431 -2.401883 C -5.903934 0.131473 -1.458784 H -6.538030 -0.056655 -0.602832 H -5.512960 1.131162 -1.224251 H -6.475168 0.180281 -2.363715 NMA-30water-NPT-pos-1_07586 FINAL SINGLE POINT ENERGY -248.228936771447 Magnitude (Debye) : 4.26361 C -2.723611 -1.759333 -1.224277 H -3.149744 -2.605058 -1.708300 H -2.042886 -2.026091 -0.409355 H -1.995423 -1.347816 -1.936235 C -3.642627 -0.633180 -0.963596 O -3.420039 0.262297 -0.151074 N -4.755266 -0.693668 -1.652777 H -4.852410 -1.332617 -2.424259 C -5.904078 0.132661 -1.454594 H -6.538857 -0.075592 -0.607851 H -5.503349 1.138144 -1.256246 H -6.461728 0.205640 -2.360265 NMA-30water-NPT-pos-1_07587 FINAL SINGLE POINT ENERGY -248.227632797115 Magnitude (Debye) : 4.20941 C -2.720907 -1.759363 -1.223195 H -3.152007 -2.611037 -1.698152 H -2.035475 -2.025486 -0.429469 H -2.012078 -1.323091 -1.919260 C -3.642509 -0.625160 -0.965827 O -3.413965 0.261852 -0.157712 N -4.752451 -0.689327 -1.652792 H -4.823700 -1.294686 -2.447021 C -5.903663 0.135411 -1.450088 H -6.540902 -0.101683 -0.611108 H -5.496609 1.144925 -1.286995 H -6.452567 0.228228 -2.362088 NMA-30water-NPT-pos-1_07588 FINAL SINGLE POINT ENERGY -248.225951017126 Magnitude (Debye) : 4.15282 C -2.716954 -1.758957 -1.222491 H -3.158548 -2.622039 -1.688469 H -2.032636 -2.026323 -0.442690 H -2.028288 -1.299099 -1.908747 C -3.642519 -0.617700 -0.967644 O -3.407554 0.262074 -0.163702 N -4.750605 -0.685608 -1.653463 H -4.793666 -1.261172 -2.471862 C -5.902674 0.139714 -1.445480 H -6.543360 -0.132895 -0.613081 H -5.493404 1.151052 -1.313551 H -6.447941 0.246533 -2.368649 NMA-30water-NPT-pos-1_07589 FINAL SINGLE POINT ENERGY -248.224253580454 Magnitude (Debye) : 4.10002 C -2.712303 -1.758215 -1.222299 H -3.167555 -2.635034 -1.678712 H -2.032240 -2.029113 -0.446176 H -2.041839 -1.275925 -1.907436 C -3.642530 -0.611176 -0.969120 O -3.400765 0.263175 -0.168866 N -4.749764 -0.682515 -1.654875 H -4.763044 -1.232027 -2.498724 C -5.901266 0.145447 -1.441058 H -6.544906 -0.166831 -0.615128 H -5.494024 1.156580 -1.333243 H -6.446935 0.259117 -2.377471 NMA-30water-NPT-pos-1_07590 FINAL SINGLE POINT ENERGY -248.222961644080 Magnitude (Debye) : 4.05596 C -2.707357 -1.757271 -1.222758 H -3.176824 -2.646405 -1.668063 H -2.033043 -2.033746 -0.439037 H -2.051828 -1.254574 -1.916101 C -3.642439 -0.605887 -0.970326 O -3.393577 0.265311 -0.173074 N -4.749909 -0.680117 -1.657192 H -4.732640 -1.205889 -2.525722 C -5.899683 0.152381 -1.437126 H -6.544102 -0.200942 -0.618896 H -5.498382 1.162063 -1.343934 H -6.448109 0.264850 -2.385280 NMA-30water-NPT-pos-1_07591 FINAL SINGLE POINT ENERGY -248.222389131809 Magnitude (Debye) : 4.02356 C -2.702268 -1.756206 -1.223943 H -3.184417 -2.653171 -1.655987 H -2.035202 -2.039282 -0.422845 H -2.058783 -1.237115 -1.933305 C -3.642174 -0.602029 -0.971317 O -3.385991 0.268565 -0.176263 N -4.750946 -0.678479 -1.660589 H -4.703420 -1.180935 -2.550147 C -5.898171 0.160198 -1.433939 H -6.539852 -0.232801 -0.625662 H -5.506078 1.168373 -1.344197 H -6.450110 0.263194 -2.389210 NMA-30water-NPT-pos-1_07592 FINAL SINGLE POINT ENERGY -248.222725189232 Magnitude (Debye) : 4.00313 C -2.696980 -1.755006 -1.225827 H -3.189096 -2.653721 -1.642496 H -2.039935 -2.044140 -0.401116 H -2.064033 -1.226182 -1.956048 C -3.641676 -0.599673 -0.972119 O -3.378035 0.272928 -0.178445 N -4.752711 -0.677611 -1.665153 H -4.676442 -1.155708 -2.569764 C -5.896905 0.168534 -1.431671 H -6.531723 -0.260401 -0.635874 H -5.516540 1.176375 -1.333401 H -6.452061 0.254376 -2.387566 NMA-30water-NPT-pos-1_07593 FINAL SINGLE POINT ENERGY -248.223829936296 Magnitude (Debye) : 3.99235 C -2.691351 -1.753576 -1.228290 H -3.190538 -2.648099 -1.628184 H -2.048634 -2.046559 -0.378118 H -2.068858 -1.224156 -1.980830 C -3.640899 -0.598754 -0.972719 O -3.369769 0.278302 -0.179711 N -4.754991 -0.677435 -1.670827 H -4.652704 -1.129574 -2.583738 C -5.895941 0.177037 -1.430400 H -6.520086 -0.282399 -0.648929 H -5.529199 1.186491 -1.311721 H -6.453726 0.239415 -2.380154 NMA-30water-NPT-pos-1_07594 FINAL SINGLE POINT ENERGY -248.225258558806 Magnitude (Debye) : 3.98705 C -2.685273 -1.751761 -1.231149 H -3.189370 -2.637947 -1.614127 H -2.062069 -2.045072 -0.357686 H -2.073900 -1.232506 -2.004569 C -3.639808 -0.599086 -0.973071 O -3.361281 0.284507 -0.180223 N -4.757551 -0.677790 -1.677395 H -4.632956 -1.102808 -2.593006 C -5.895214 0.185427 -1.430106 H -6.506097 -0.298270 -0.663207 H -5.543646 1.198329 -1.280131 H -6.455548 0.220004 -2.368283 NMA-30water-NPT-pos-1_07595 FINAL SINGLE POINT ENERGY -248.226329574027 Magnitude (Debye) : 3.98268 C -2.678725 -1.749379 -1.234196 H -3.187006 -2.626123 -1.601658 H -2.079983 -2.038798 -0.342440 H -2.078921 -1.251469 -2.025174 C -3.638377 -0.600378 -0.973106 O -3.352683 0.291295 -0.180193 N -4.760162 -0.678454 -1.684502 H -4.617572 -1.076382 -2.600105 C -5.894552 0.193529 -1.430674 H -6.491490 -0.308328 -0.676326 H -5.559674 1.210562 -1.240368 H -6.458538 0.198284 -2.354462 NMA-30water-NPT-pos-1_07596 FINAL SINGLE POINT ENERGY -248.226599843484 Magnitude (Debye) : 3.97577 C -2.671813 -1.746279 -1.237240 H -3.185230 -2.615913 -1.592004 H -2.101023 -2.027574 -0.333390 H -2.082811 -1.280013 -2.041832 C -3.636585 -0.602270 -0.972757 O -3.344098 0.298381 -0.179859 N -4.762605 -0.679180 -1.691718 H -4.606521 -1.051544 -2.608381 C -5.893727 0.201263 -1.431908 H -6.478184 -0.313531 -0.685661 H -5.577176 1.221186 -1.194852 H -6.463934 0.176550 -2.341694 NMA-30water-NPT-pos-1_07597 FINAL SINGLE POINT ENERGY -248.226114241954 Magnitude (Debye) : 3.96479 C -2.664793 -1.742412 -1.240145 H -3.185530 -2.609907 -1.585838 H -2.122888 -2.011963 -0.329835 H -2.083747 -1.316046 -2.055059 C -3.634416 -0.604366 -0.971984 O -3.335652 0.305469 -0.179459 N -4.764681 -0.679748 -1.698640 H -4.599525 -1.029229 -2.620632 C -5.892553 0.208591 -1.433571 H -6.467769 -0.315067 -0.689082 H -5.595965 1.228089 -1.146502 H -6.472659 0.156990 -2.332438 NMA-30water-NPT-pos-1_07598 FINAL SINGLE POINT ENERGY -248.224969595837 Magnitude (Debye) : 3.94918 C -2.658073 -1.737888 -1.242878 H -3.188462 -2.608985 -1.582936 H -2.142656 -1.993163 -0.329545 H -2.079566 -1.356842 -2.066415 C -3.631866 -0.606278 -0.970804 O -3.327461 0.312278 -0.179206 N -4.766213 -0.680006 -1.705007 H -4.596325 -1.009608 -2.637718 C -5.890987 0.215440 -1.435430 H -6.461030 -0.313871 -0.685695 H -5.615613 1.229677 -1.098443 H -6.484759 0.141528 -2.327630 NMA-30water-NPT-pos-1_07599 FINAL SINGLE POINT ENERGY -248.223171597597 Magnitude (Debye) : 3.92890 C -2.652141 -1.732956 -1.245517 H -3.193426 -2.612074 -1.582180 H -2.157325 -1.972756 -0.329407 H -2.068408 -1.399681 -2.077729 C -3.628934 -0.607651 -0.969299 O -3.319633 0.318562 -0.179277 N -4.767049 -0.679871 -1.710733 H -4.596831 -0.992068 -2.658058 C -5.889172 0.221649 -1.437280 H -6.457758 -0.310337 -0.676202 H -5.635368 1.225332 -1.053646 H -6.499181 0.131760 -2.326363 NMA-30water-NPT-pos-1_07600 FINAL SINGLE POINT ENERGY -248.221004125658 Magnitude (Debye) : 3.90407 C -2.647401 -1.727932 -1.248227 H -3.198999 -2.616813 -1.581918 H -2.164544 -1.952294 -0.326615 H -2.049506 -1.442440 -2.089952 C -3.625623 -0.608189 -0.967620 O -3.312261 0.324123 -0.179801 N -4.767070 -0.679310 -1.715862 H -4.601013 -0.975624 -2.678435 C -5.887385 0.226964 -1.438942 H -6.456969 -0.304424 -0.662670 H -5.654159 1.215615 -1.014593 H -6.514064 0.128887 -2.326453 NMA-30water-NPT-pos-1_07601 FINAL SINGLE POINT ENERGY -248.218910962309 Magnitude (Debye) : 3.87494 C -2.644026 -1.723114 -1.251178 H -3.203572 -2.620615 -1.580455 H -2.163321 -1.932883 -0.320062 H -2.023747 -1.483802 -2.102289 C -3.621934 -0.607666 -0.965969 O -3.305414 0.328817 -0.180861 N -4.766212 -0.678297 -1.720469 H -4.608668 -0.959442 -2.695447 C -5.885943 0.231094 -1.440255 H -6.457377 -0.296039 -0.647855 H -5.670670 1.202215 -0.983034 H -6.527356 0.133608 -2.325445 NMA-30water-NPT-pos-1_07602 FINAL SINGLE POINT ENERGY -248.217247233865 Magnitude (Debye) : 3.84185 C -2.641894 -1.718751 -1.254453 H -3.205903 -2.621527 -1.576436 H -2.154299 -1.915008 -0.311030 H -1.993576 -1.522953 -2.112346 C -3.617862 -0.605931 -0.964584 O -3.299144 0.332558 -0.182492 N -4.764470 -0.676788 -1.724578 H -4.619249 -0.943175 -2.706749 C -5.885107 0.233764 -1.441068 H -6.457867 -0.285396 -0.634435 H -5.683472 1.187679 -0.959897 H -6.537407 0.146027 -2.321520 NMA-30water-NPT-pos-1_07603 FINAL SINGLE POINT ENERGY -248.216293670372 Magnitude (Debye) : 3.80523 C -2.640651 -1.715022 -1.258000 H -3.205455 -2.618726 -1.569059 H -2.139422 -1.898692 -0.302603 H -1.962271 -1.559148 -2.117179 C -3.613407 -0.602911 -0.963710 O -3.293492 0.335317 -0.184692 N -4.761905 -0.674720 -1.728120 H -4.631853 -0.927074 -2.711719 C -5.885026 0.234776 -1.441237 H -6.457809 -0.273200 -0.624441 H -5.691179 1.174942 -0.945352 H -6.543364 0.165648 -2.314030 NMA-30water-NPT-pos-1_07604 FINAL SINGLE POINT ENERGY -248.216183467044 Magnitude (Debye) : 3.76598 C -2.639834 -1.712014 -1.261646 H -3.202517 -2.612675 -1.558132 H -2.121227 -1.883797 -0.298269 H -1.933049 -1.591477 -2.114494 C -3.608576 -0.598610 -0.963589 O -3.288477 0.337113 -0.187425 N -4.758628 -0.672015 -1.730937 H -4.645325 -0.911920 -2.711575 C -5.885700 0.234052 -1.440616 H -6.457153 -0.260612 -0.618933 H -5.692616 1.166684 -0.939054 H -6.545317 0.191450 -2.303674 NMA-30water-NPT-pos-1_07605 FINAL SINGLE POINT ENERGY -248.216984606802 Magnitude (Debye) : 3.72599 C -2.638984 -1.709708 -1.265149 H -3.198154 -2.605032 -1.544036 H -2.102168 -1.870236 -0.300636 H -1.908389 -1.618906 -2.103414 C -3.603376 -0.593099 -0.964445 O -3.284102 0.338015 -0.190622 N -4.754773 -0.668591 -1.732801 H -4.658422 -0.898842 -2.708949 C -5.886971 0.231667 -1.439047 H -6.456402 -0.249083 -0.617889 H -5.686995 1.164608 -0.940468 H -6.544196 0.222051 -2.292331 NMA-30water-NPT-pos-1_07606 FINAL SINGLE POINT ENERGY -248.218729901959 Magnitude (Debye) : 3.68815 C -2.637730 -1.707988 -1.268243 H -3.193956 -2.598273 -1.527564 H -2.084158 -1.858071 -0.310698 H -1.889645 -1.640417 -2.084791 C -3.597824 -0.586518 -0.966479 O -3.280349 0.338134 -0.194189 N -4.750485 -0.664387 -1.733496 H -4.670027 -0.889018 -2.706877 C -5.888558 0.227860 -1.436385 H -6.456484 -0.240109 -0.620292 H -5.674082 1.168903 -0.949130 H -6.541396 0.255884 -2.282513 NMA-30water-NPT-pos-1_07607 FINAL SINGLE POINT ENERGY -248.221013633697 Magnitude (Debye) : 3.65542 C -2.635874 -1.706687 -1.270687 H -3.191558 -2.594940 -1.509668 H -2.068314 -1.847505 -0.327572 H -1.876867 -1.655181 -2.061207 C -3.591946 -0.579073 -0.969867 O -3.277182 0.337618 -0.198002 N -4.745910 -0.659392 -1.732913 H -4.679331 -0.883322 -2.707400 C -5.890127 0.223010 -1.432554 H -6.458540 -0.234952 -0.624422 H -5.654322 1.178122 -0.964658 H -6.538120 0.291321 -2.276430 NMA-30water-NPT-pos-1_07608 FINAL SINGLE POINT ENERGY -248.223192452232 Magnitude (Debye) : 3.63006 C -2.633449 -1.705670 -1.272304 H -3.192008 -2.596648 -1.491171 H -2.054846 -1.838839 -0.348587 H -1.868828 -1.662681 -2.036701 C -3.585780 -0.571022 -0.974760 O -3.274555 0.336650 -0.201917 N -4.741185 -0.653663 -1.731126 H -4.685888 -0.882068 -2.710468 C -5.891392 0.217588 -1.427610 H -6.463603 -0.234358 -0.628363 H -5.628851 1.189579 -0.986522 H -6.534701 0.326641 -2.275010 NMA-30water-NPT-pos-1_07609 FINAL SINGLE POINT ENERGY -248.224586087770 Magnitude (Debye) : 3.61385 C -2.630721 -1.704889 -1.273013 H -3.195255 -2.603306 -1.472608 H -2.043108 -1.832399 -0.369710 H -1.863400 -1.662788 -2.016108 C -3.579369 -0.562667 -0.981272 O -3.272407 0.335440 -0.205776 N -4.736441 -0.647327 -1.728380 H -4.689554 -0.884999 -2.713971 C -5.892167 0.212081 -1.421757 H -6.472194 -0.238311 -0.630658 H -5.599375 1.200073 -1.013742 H -6.530369 0.359895 -2.277458 NMA-30water-NPT-pos-1_07610 FINAL SINGLE POINT ENERGY -248.225248335508 Magnitude (Debye) : 3.60922 C -2.628086 -1.704403 -1.272844 H -3.200124 -2.613109 -1.454287 H -2.031921 -1.828416 -0.386466 H -1.858452 -1.655788 -2.003888 C -3.572761 -0.554326 -0.989468 O -3.270671 0.334202 -0.209420 N -4.731794 -0.640561 -1.725010 H -4.690396 -0.891509 -2.714865 C -5.892386 0.206926 -1.415287 H -6.483998 -0.245920 -0.630836 H -5.567934 1.206698 -1.044698 H -6.523678 0.388885 -2.281704 NMA-30water-NPT-pos-1_07611 FINAL SINGLE POINT ENERGY -248.225692544058 Magnitude (Debye) : 3.61954 C -2.625872 -1.704327 -1.271926 H -3.204799 -2.623305 -1.436492 H -2.020242 -1.826881 -0.395322 H -1.853112 -1.642382 -2.002674 C -3.566003 -0.546302 -0.999335 O -3.269278 0.333144 -0.212707 N -4.727342 -0.633565 -1.721338 H -4.688648 -0.900955 -2.710560 C -5.892070 0.202448 -1.408489 H -6.497803 -0.255558 -0.629501 H -5.536630 1.207485 -1.077145 H -6.513283 0.411364 -2.285372 NMA-30water-NPT-pos-1_07612 FINAL SINGLE POINT ENERGY -248.226278420850 Magnitude (Debye) : 3.64815 C -2.624151 -1.704768 -1.270439 H -3.207494 -2.631229 -1.419637 H -2.007926 -1.827410 -0.395026 H -1.848551 -1.623700 -2.012324 C -3.559140 -0.538847 -1.010768 O -3.268169 0.332437 -0.215533 N -4.723161 -0.626544 -1.717598 H -4.684707 -0.912924 -2.699888 C -5.891273 0.198827 -1.401598 H -6.511790 -0.265226 -0.627946 H -5.507348 1.201815 -1.108387 H -6.498590 0.425400 -2.286728 NMA-30water-NPT-pos-1_07613 FINAL SINGLE POINT ENERGY -248.226670058250 Magnitude (Debye) : 3.69686 C -2.622698 -1.705758 -1.268550 H -3.206988 -2.635096 -1.404299 H -1.996029 -1.829226 -0.387035 H -1.847564 -1.601289 -2.030164 C -3.552210 -0.532131 -1.023549 O -3.267294 0.332197 -0.217840 N -4.719290 -0.619680 -1.713911 H -4.679142 -0.927418 -2.683468 C -5.890030 0.196092 -1.394773 H -6.524016 -0.273027 -0.627512 H -5.481542 1.190549 -1.135559 H -6.480055 0.429717 -2.285250 NMA-30water-NPT-pos-1_07614 FINAL SINGLE POINT ENERGY -248.226427395547 Magnitude (Debye) : 3.76483 C -2.621106 -1.707217 -1.266377 H -3.202903 -2.634404 -1.391163 H -1.986387 -1.831309 -0.374731 H -1.853255 -1.577012 -2.052189 C -3.545228 -0.526225 -1.037342 O -3.266609 0.332478 -0.219629 N -4.715722 -0.613129 -1.710280 H -4.672687 -0.944901 -2.663505 C -5.888313 0.194146 -1.388104 H -6.532884 -0.277570 -0.629034 H -5.460095 1.175892 -1.155939 H -6.459158 0.423928 -2.281809 NMA-30water-NPT-pos-1_07615 FINAL SINGLE POINT ENERGY -248.225626126032 Magnitude (Debye) : 3.84798 C -2.618955 -1.708946 -1.263992 H -3.195774 -2.630008 -1.380943 H -1.980791 -1.832618 -0.362039 H -1.867774 -1.552837 -2.074384 C -3.538190 -0.521105 -1.051710 O -3.266074 0.333268 -0.220960 N -4.712405 -0.607024 -1.706646 H -4.666215 -0.966155 -2.643026 C -5.886025 0.192806 -1.381631 H -6.537481 -0.278223 -0.632514 H -5.443349 1.160966 -1.167282 H -6.438135 0.408573 -2.278471 NMA-30water-NPT-pos-1_07616 FINAL SINGLE POINT ENERGY -248.224769507519 Magnitude (Debye) : 3.93923 C -2.615940 -1.710652 -1.261452 H -3.186919 -2.623894 -1.374289 H -1.980299 -1.832291 -0.352243 H -1.891648 -1.530592 -2.093671 C -3.531086 -0.516670 -1.066147 O -3.265661 0.334507 -0.221935 N -4.709257 -0.601492 -1.702963 H -4.660729 -0.991887 -2.624632 C -5.883030 0.191875 -1.375389 H -6.537762 -0.275206 -0.637041 H -5.431312 1.149084 -1.168128 H -6.419448 0.384956 -2.277820 NMA-30water-NPT-pos-1_07617 FINAL SINGLE POINT ENERGY -248.224281341729 Magnitude (Debye) : 4.02953 C -2.611948 -1.712009 -1.258817 H -3.178095 -2.618608 -1.371682 H -1.984871 -1.829762 -0.347288 H -1.923618 -1.511736 -2.108424 C -3.523913 -0.512778 -1.080119 O -3.265347 0.336104 -0.222688 N -4.706181 -0.596680 -1.699284 H -4.657314 -1.022167 -2.609248 C -5.879194 0.191225 -1.369465 H -6.534532 -0.269520 -0.640935 H -5.424011 1.142825 -1.158061 H -6.405043 0.354805 -2.281832 NMA-30water-NPT-pos-1_07618 FINAL SINGLE POINT ENERGY -248.223937414723 Magnitude (Debye) : 4.10986 C -2.607098 -1.712739 -1.256164 H -3.170931 -2.616352 -1.373314 H -1.993275 -1.824813 -0.347482 H -1.960801 -1.497195 -2.118697 C -3.516684 -0.509273 -1.093105 O -3.265116 0.337959 -0.223366 N -4.703069 -0.592771 -1.695776 H -4.657052 -1.056055 -2.595713 C -5.874421 0.190851 -1.364058 H -6.529180 -0.262692 -0.642138 H -5.421794 1.143232 -1.137829 H -6.395696 0.319964 -2.290696 NMA-30water-NPT-pos-1_07619 FINAL SINGLE POINT ENERGY -248.223129082810 Magnitude (Debye) : 4.17363 C -2.601752 -1.712702 -1.253595 H -3.166342 -2.618062 -1.378963 H -2.003206 -1.817585 -0.351490 H -1.999116 -1.487266 -2.126179 C -3.509441 -0.506016 -1.104632 O -3.264950 0.339980 -0.224114 N -4.699818 -0.589957 -1.692673 H -4.660862 -1.091733 -2.581527 C -5.868703 0.190855 -1.359449 H -6.523148 -0.256340 -0.638847 H -5.425381 1.149528 -1.109299 H -6.390866 0.282303 -2.302400 NMA-30water-NPT-pos-1_07620 FINAL SINGLE POINT ENERGY -248.221526506102 Magnitude (Debye) : 4.21763 C -2.596457 -1.711926 -1.251254 H -3.164217 -2.622975 -1.387921 H -2.011633 -1.808526 -0.356675 H -2.034003 -1.481694 -2.133692 C -3.502262 -0.502897 -1.114305 O -3.264834 0.342092 -0.225060 N -4.696346 -0.588393 -1.690178 H -4.669363 -1.127076 -2.564168 C -5.862155 0.191363 -1.355903 H -6.517267 -0.251682 -0.630223 H -5.435582 1.159506 -1.075208 H -6.389158 0.243795 -2.313432 NMA-30water-NPT-pos-1_07621 FINAL SINGLE POINT ENERGY -248.219687006679 Magnitude (Debye) : 4.24240 C -2.591800 -1.710571 -1.249338 H -3.163602 -2.629001 -1.399039 H -2.015470 -1.798278 -0.359985 H -2.061423 -1.479944 -2.144075 C -3.495257 -0.499850 -1.121825 O -3.264752 0.344248 -0.226305 N -4.692602 -0.588148 -1.688400 H -4.682779 -1.160331 -2.542136 C -5.855015 0.192433 -1.353540 H -6.511313 -0.249222 -0.616830 H -5.452861 1.170330 -1.038793 H -6.389060 0.206548 -2.320107 NMA-30water-NPT-pos-1_07622 FINAL SINGLE POINT ENERGY -248.218466006734 Magnitude (Debye) : 4.25081 C -2.588214 -1.708832 -1.248079 H -3.163198 -2.633608 -1.410877 H -2.012517 -1.787492 -0.359346 H -2.078824 -1.481602 -2.158690 C -3.488555 -0.496856 -1.127002 O -3.264688 0.346427 -0.227917 N -4.688562 -0.589181 -1.687322 H -4.700934 -1.190609 -2.515422 C -5.847607 0.194012 -1.352275 H -6.504103 -0.248818 -0.600486 H -5.476998 1.179372 -1.003367 H -6.389495 0.172689 -2.319708 NMA-30water-NPT-pos-1_07623 FINAL SINGLE POINT ENERGY -248.218207044138 Magnitude (Debye) : 4.24709 C -2.585825 -1.706847 -1.247697 H -3.161875 -2.634707 -1.421941 H -2.002273 -1.776677 -0.354918 H -2.085555 -1.486605 -2.176471 C -3.482274 -0.493941 -1.129753 O -3.264617 0.348636 -0.229924 N -4.684212 -0.591335 -1.686808 H -4.723325 -1.218114 -2.485441 C -5.840258 0.195938 -1.351844 H -6.494036 -0.250033 -0.583618 H -5.506965 1.184825 -0.971932 H -6.390093 0.144142 -2.311109 NMA-30water-NPT-pos-1_07624 FINAL SINGLE POINT ENERGY -248.218611704462 Magnitude (Debye) : 4.23594 C -2.584437 -1.704662 -1.248333 H -3.159022 -2.631221 -1.430901 H -1.986073 -1.766185 -0.349241 H -2.082554 -1.495120 -2.194287 C -3.476514 -0.491181 -1.130109 O -3.264501 0.350913 -0.232307 N -4.679540 -0.594355 -1.686640 H -4.749231 -1.244020 -2.454522 C -5.833227 0.197978 -1.351864 H -6.479744 -0.252512 -0.568501 H -5.540995 1.186069 -0.946869 H -6.391254 0.122412 -2.294964 NMA-30water-NPT-pos-1_07625 FINAL SINGLE POINT ENERGY -248.219304100754 Magnitude (Debye) : 4.22156 C -2.583638 -1.702234 -1.250026 H -3.154719 -2.623336 -1.436767 H -1.966444 -1.756300 -0.346102 H -2.071645 -1.507214 -2.208278 C -3.471353 -0.488694 -1.128207 O -3.264298 0.353320 -0.235009 N -4.674546 -0.597949 -1.686592 H -4.777782 -1.269875 -2.425040 C -5.826668 0.199859 -1.351914 H -6.460549 -0.256232 -0.556697 H -5.576781 1.183787 -0.929713 H -6.394089 0.108394 -2.273567 NMA-30water-NPT-pos-1_07626 FINAL SINGLE POINT ENERGY -248.220245586589 Magnitude (Debye) : 4.20639 C -2.582929 -1.699454 -1.252730 H -3.149742 -2.612454 -1.438985 H -1.946156 -1.747311 -0.348995 H -2.054900 -1.522594 -2.215214 C -3.466856 -0.486642 -1.124282 O -3.263968 0.355947 -0.237931 N -4.669259 -0.601857 -1.686517 H -4.807929 -1.296686 -2.398391 C -5.820631 0.201297 -1.351604 H -6.436647 -0.261555 -0.548776 H -5.611745 1.179869 -0.921050 H -6.400200 0.102281 -2.250368 NMA-30water-NPT-pos-1_07627 FINAL SINGLE POINT ENERGY -248.221543098331 Magnitude (Debye) : 4.19025 C -2.581841 -1.696179 -1.256338 H -3.145387 -2.600875 -1.437426 H -1.927468 -1.739536 -0.360019 H -2.034227 -1.540532 -2.213352 C -3.463073 -0.485211 -1.118649 O -3.263474 0.358904 -0.240948 N -4.663754 -0.605915 -1.686396 H -4.838311 -1.324169 -2.374404 C -5.815080 0.202022 -1.350652 H -6.409059 -0.269138 -0.544284 H -5.643338 1.177020 -0.920563 H -6.411174 0.103599 -2.229041 NMA-30water-NPT-pos-1_07628 FINAL SINGLE POINT ENERGY -248.223298011206 Magnitude (Debye) : 4.17125 C -2.580016 -1.692291 -1.260714 H -3.143091 -2.591138 -1.432269 H -1.911687 -1.733291 -0.379361 H -2.011134 -1.559944 -2.202785 C -3.460046 -0.484593 -1.111674 O -3.262789 0.362312 -0.243919 N -4.658165 -0.610056 -1.686321 H -4.867207 -1.350769 -2.351654 C -5.809964 0.201810 -1.348958 H -6.379434 -0.279730 -0.541926 H -5.669351 1.178025 -0.927291 H -6.427815 0.111369 -2.212212 NMA-30water-NPT-pos-1_07629 FINAL SINGLE POINT ENERGY -248.225268308327 Magnitude (Debye) : 4.14722 C -2.577294 -1.687759 -1.265722 H -3.143869 -2.585138 -1.423825 H -1.898966 -1.728873 -0.405203 H -1.986606 -1.579542 -2.185435 C -3.457813 -0.484968 -1.103745 O -3.261898 0.366290 -0.246703 N -4.652676 -0.614262 -1.686437 H -4.892717 -1.374454 -2.328387 C -5.805289 0.200527 -1.346622 H -6.349716 -0.293875 -0.539953 H -5.688149 1.184737 -0.940062 H -6.449428 0.124303 -2.200445 NMA-30water-NPT-pos-1_07630 FINAL SINGLE POINT ENERGY -248.226760770357 Magnitude (Debye) : 4.11834 C -2.573745 -1.682693 -1.271248 H -3.147810 -2.583339 -1.412395 H -1.888315 -1.726532 -0.433949 H -1.961098 -1.598026 -2.164736 C -3.456405 -0.486470 -1.095237 O -3.260806 0.370933 -0.249179 N -4.647492 -0.618502 -1.686870 H -4.913117 -1.393706 -2.303437 C -5.801159 0.198175 -1.343883 H -6.321735 -0.311565 -0.536706 H -5.698762 1.197183 -0.957875 H -6.473704 0.140883 -2.192196 NMA-30water-NPT-pos-1_07631 FINAL SINGLE POINT ENERGY -248.227231496963 Magnitude (Debye) : 4.08835 C -2.569642 -1.677338 -1.277202 H -3.153902 -2.584599 -1.398285 H -1.877921 -1.726448 -0.460905 H -1.934724 -1.614271 -2.144914 C -3.455838 -0.489163 -1.086477 O -3.259531 0.376297 -0.251263 N -4.642790 -0.622682 -1.687684 H -4.927217 -1.408219 -2.276711 C -5.797747 0.194895 -1.340990 H -6.296814 -0.331956 -0.531170 H -5.700811 1.213315 -0.979994 H -6.497361 0.159350 -2.184766 NMA-30water-NPT-pos-1_07632 FINAL SINGLE POINT ENERGY -248.226836741668 Magnitude (Debye) : 4.06394 C -2.565318 -1.672016 -1.283493 H -3.160336 -2.586715 -1.381928 H -1.865938 -1.728674 -0.481524 H -1.907712 -1.627456 -2.129884 C -3.456091 -0.493018 -1.077720 O -3.258092 0.382381 -0.252911 N -4.638677 -0.626637 -1.688856 H -4.934585 -1.419148 -2.249248 C -5.795215 0.190909 -1.338099 H -6.275574 -0.353306 -0.523272 H -5.694362 1.229640 -1.005720 H -6.517149 0.177745 -2.175546 NMA-30water-NPT-pos-1_07633 FINAL SINGLE POINT ENERGY -248.226227362003 Magnitude (Debye) : 4.05271 C -2.560968 -1.667040 -1.289988 H -3.165083 -2.587349 -1.364013 H -1.851594 -1.733048 -0.492960 H -1.880982 -1.637088 -2.122091 C -3.457097 -0.497899 -1.069129 O -3.256507 0.389118 -0.254131 N -4.635181 -0.630147 -1.690288 H -4.935569 -1.428907 -2.222929 C -5.793638 0.186444 -1.335240 H -6.257995 -0.373210 -0.513767 H -5.679803 1.242346 -1.034102 H -6.530707 0.194077 -2.162927 NMA-30water-NPT-pos-1_07634 FINAL SINGLE POINT ENERGY -248.225888281745 Magnitude (Debye) : 4.06024 C -2.556519 -1.662662 -1.296483 H -3.166463 -2.584833 -1.345492 H -1.835915 -1.739100 -0.495080 H -1.856452 -1.642925 -2.121928 C -3.458747 -0.503570 -1.060781 O -3.254795 0.396379 -0.254974 N -4.632266 -0.632988 -1.691847 H -4.931066 -1.440418 -2.199876 C -5.792961 0.181668 -1.332343 H -6.243698 -0.389099 -0.503779 H -5.657771 1.248365 -1.063800 H -6.537082 0.206547 -2.146730 NMA-30water-NPT-pos-1_07635 FINAL SINGLE POINT ENERGY -248.225885825464 Magnitude (Debye) : 4.08721 C -2.551661 -1.659042 -1.302704 H -3.163514 -2.578646 -1.327504 H -1.821400 -1.746052 -0.490179 H -1.836726 -1.644862 -2.128050 C -3.460898 -0.509723 -1.052683 O -3.252984 0.403989 -0.255526 N -4.629879 -0.635027 -1.693421 H -4.922036 -1.455888 -2.181645 C -5.792985 0.176665 -1.329279 H -6.232228 -0.398758 -0.494268 H -5.629096 1.246042 -1.093152 H -6.536928 0.213751 -2.128277 NMA-30water-NPT-pos-1_07636 FINAL SINGLE POINT ENERGY -248.226178152220 Magnitude (Debye) : 4.12810 C -2.545988 -1.656228 -1.308355 H -3.156165 -2.569541 -1.311238 H -1.810894 -1.752935 -0.481749 H -1.824354 -1.642872 -2.138265 C -3.463389 -0.516004 -1.044798 O -3.251111 0.411740 -0.255892 N -4.627983 -0.636304 -1.694967 H -4.909042 -1.475592 -2.168586 C -5.793378 0.171436 -1.325897 H -6.223257 -0.400735 -0.485615 H -5.594751 1.235395 -1.120369 H -6.532378 0.214814 -2.110175 NMA-30water-NPT-pos-1_07637 FINAL SINGLE POINT ENERGY -248.226744172703 Magnitude (Debye) : 4.17259 C -2.539165 -1.654154 -1.313158 H -3.145204 -2.559400 -1.297799 H -1.806489 -1.758769 -0.473200 H -1.821101 -1.636984 -2.150445 C -3.466056 -0.522055 -1.037075 O -3.249223 0.419414 -0.256186 N -4.626572 -0.637047 -1.696513 H -4.892167 -1.497576 -2.159814 C -5.793730 0.165916 -1.322077 H -6.216679 -0.394545 -0.477427 H -5.555810 1.218016 -1.143784 H -6.526522 0.209427 -2.095718 NMA-30water-NPT-pos-1_07638 FINAL SINGLE POINT ENERGY -248.227772839575 Magnitude (Debye) : 4.20944 C -2.531035 -1.652658 -1.316878 H -3.132046 -2.550800 -1.288110 H -1.808903 -1.762721 -0.467022 H -1.827514 -1.627289 -2.163142 C -3.468754 -0.527543 -1.029474 O -3.247377 0.426798 -0.256520 N -4.625643 -0.637610 -1.698117 H -4.871387 -1.518541 -2.153828 C -5.793658 0.160022 -1.317793 H -6.212621 -0.380684 -0.468560 H -5.513447 1.196620 -1.162096 H -6.522354 0.197791 -2.087819 NMA-30water-NPT-pos-1_07639 FINAL SINGLE POINT ENERGY -248.229364196210 Magnitude (Debye) : 4.23017 C -2.521685 -1.651541 -1.319342 H -3.118279 -2.546282 -1.282862 H -1.817290 -1.764229 -0.464371 H -1.842816 -1.613932 -2.175874 C -3.471369 -0.532188 -1.021981 O -3.245642 0.433699 -0.256991 N -4.625166 -0.638366 -1.699815 H -4.847030 -1.535257 -2.149259 C -5.792915 0.153697 -1.313183 H -6.211364 -0.360427 -0.457385 H -5.469028 1.174284 -1.174578 H -6.521491 0.180489 -2.087709 NMA-30water-NPT-pos-1_07640 FINAL SINGLE POINT ENERGY -248.231129538439 Magnitude (Debye) : 4.23119 C -2.511464 -1.650624 -1.320449 H -3.105085 -2.547478 -1.282515 H -1.829321 -1.763067 -0.464930 H -1.865083 -1.597088 -2.189115 C -3.473819 -0.535781 -1.014616 O -3.244089 0.439954 -0.257679 N -4.625069 -0.639622 -1.701575 H -4.820008 -1.545704 -2.145378 C -5.791442 0.146957 -1.308552 H -6.213144 -0.335441 -0.442328 H -5.424258 1.153534 -1.181173 H -6.523424 0.158401 -2.094201 NMA-30water-NPT-pos-1_07641 FINAL SINGLE POINT ENERGY -248.232281719590 Magnitude (Debye) : 4.21360 C -2.500939 -1.649805 -1.320187 H -3.092784 -2.554468 -1.287298 H -1.841489 -1.759365 -0.467016 H -1.891693 -1.576936 -2.203930 C -3.476040 -0.538190 -1.007423 O -3.242776 0.445428 -0.258639 N -4.625219 -0.641564 -1.703283 H -4.791777 -1.549646 -2.142279 C -5.789323 0.139900 -1.304274 H -6.217838 -0.307289 -0.422603 H -5.381302 1.135684 -1.182452 H -6.525924 0.132701 -2.104128 NMA-30water-NPT-pos-1_07642 FINAL SINGLE POINT ENERGY -248.232306387471 Magnitude (Debye) : 4.18210 C -2.490781 -1.649056 -1.318653 H -3.080770 -2.565745 -1.297162 H -1.849725 -1.753547 -0.468089 H -1.920017 -1.553669 -2.221238 C -3.477974 -0.539366 -1.000472 O -3.241740 0.450030 -0.259898 N -4.625434 -0.644238 -1.704747 H -4.764111 -1.548657 -2.140840 C -5.786689 0.132670 -1.300638 H -6.224685 -0.277093 -0.398817 H -5.342728 1.120786 -1.179448 H -6.526248 0.104828 -2.113631 NMA-30water-NPT-pos-1_07643 FINAL SINGLE POINT ENERGY -248.231459188338 Magnitude (Debye) : 4.14323 C -2.481597 -1.648397 -1.316052 H -3.067857 -2.578797 -1.311702 H -1.850410 -1.746173 -0.465834 H -1.948076 -1.527570 -2.240901 C -3.479557 -0.539348 -0.993845 O -3.240996 0.453712 -0.261450 N -4.625503 -0.647578 -1.705716 H -4.738801 -1.545613 -2.142460 C -5.783655 0.125421 -1.297749 H -6.232259 -0.245556 -0.373054 H -5.311190 1.108136 -1.173451 H -6.522298 0.076390 -2.119426 NMA-30water-NPT-pos-1_07644 FINAL SINGLE POINT ENERGY -248.230327509226 Magnitude (Debye) : 4.10320 C -2.473775 -1.647841 -1.312630 H -3.052785 -2.590937 -1.330100 H -1.841521 -1.737716 -0.459545 H -1.974806 -1.499117 -2.261203 C -3.480727 -0.538267 -0.987638 O -3.240541 0.456473 -0.263256 N -4.625221 -0.651471 -1.705937 H -4.717339 -1.543571 -2.148539 C -5.780288 0.118292 -1.295516 H -6.238758 -0.213292 -0.348300 H -5.288977 1.096959 -1.165852 H -6.513285 0.048992 -2.119591 NMA-30water-NPT-pos-1_07645 FINAL SINGLE POINT ENERGY -248.229310382857 Magnitude (Debye) : 4.06655 C -2.467417 -1.647350 -1.308582 H -3.034659 -2.600015 -1.351172 H -1.823295 -1.728446 -0.450921 H -1.999791 -1.469036 -2.279169 C -3.481426 -0.536342 -0.981957 O -3.240361 0.458366 -0.265251 N -4.624408 -0.655857 -1.705209 H -4.700693 -1.544342 -2.159783 C -5.776597 0.111399 -1.293707 H -6.242455 -0.181181 -0.327527 H -5.277596 1.086938 -1.158020 H -6.499935 0.024048 -2.113874 NMA-30water-NPT-pos-1_07646 FINAL SINGLE POINT ENERGY -248.228417052056 Magnitude (Debye) : 4.03562 C -2.462390 -1.646809 -1.304007 H -3.013216 -2.604876 -1.373503 H -1.797926 -1.718466 -0.443533 H -2.022785 -1.438217 -2.291519 C -3.481606 -0.533870 -0.976917 O -3.240429 0.459491 -0.267349 N -4.622924 -0.660788 -1.703432 H -4.689275 -1.547559 -2.175699 C -5.772542 0.104837 -1.292020 H -6.242099 -0.150538 -0.312875 H -5.277516 1.078466 -1.151233 H -6.484387 0.002614 -2.103679 NMA-30water-NPT-pos-1_07647 FINAL SINGLE POINT ENERGY -248.227636919956 Magnitude (Debye) : 4.01090 C -2.458437 -1.646029 -1.298937 H -2.988924 -2.605551 -1.395638 H -1.768598 -1.707857 -0.441381 H -2.043359 -1.407546 -2.295701 C -3.481247 -0.531207 -0.972632 O -3.240724 0.459987 -0.269451 N -4.620684 -0.666412 -1.700614 H -4.683055 -1.550971 -2.194665 C -5.768055 0.098675 -1.290157 H -6.237160 -0.123081 -0.305159 H -5.288118 1.072662 -1.146628 H -6.469809 -0.014732 -2.091706 NMA-30water-NPT-pos-1_07648 FINAL SINGLE POINT ENERGY -248.227329620200 Magnitude (Debye) : 3.99206 C -2.455275 -1.644758 -1.293372 H -2.962914 -2.603214 -1.416268 H -1.738474 -1.696764 -0.447525 H -2.060781 -1.377723 -2.290582 C -3.480358 -0.528735 -0.969209 O -3.241232 0.460017 -0.271456 N -4.617672 -0.672884 -1.696832 H -4.681706 -1.551698 -2.214513 C -5.763087 0.092956 -1.287910 H -6.227909 -0.100761 -0.303685 H -5.307846 1.071137 -1.145176 H -6.459611 -0.027905 -2.081126 NMA-30water-NPT-pos-1_07649 FINAL SINGLE POINT ENERGY -248.227907997397 Magnitude (Debye) : 3.97904 C -2.452669 -1.642733 -1.287318 H -2.936741 -2.599846 -1.434366 H -1.709993 -1.685421 -0.463306 H -2.074055 -1.349127 -2.276729 C -3.478972 -0.526823 -0.966727 O -3.241951 0.459749 -0.273270 N -4.613943 -0.680277 -1.692189 H -4.684700 -1.547554 -2.233262 C -5.757654 0.087704 -1.285254 H -6.215352 -0.085526 -0.306356 H -5.334563 1.075500 -1.147657 H -6.456293 -0.037187 -2.074312 NMA-30water-NPT-pos-1_07650 FINAL SINGLE POINT ENERGY -248.229275933987 Magnitude (Debye) : 3.97236 C -2.450467 -1.639726 -1.280797 H -2.911985 -2.597589 -1.449232 H -1.684465 -1.674132 -0.488098 H -2.082063 -1.321754 -2.256350 C -3.477128 -0.525791 -0.965219 O -3.242882 0.459332 -0.274819 N -4.609617 -0.688525 -1.686767 H -4.691362 -1.537825 -2.249680 C -5.751870 0.082948 -1.282401 H -6.200976 -0.079033 -0.310111 H -5.366038 1.086615 -1.154654 H -6.460411 -0.043032 -2.071697 NMA-30water-NPT-pos-1_07651 FINAL SINGLE POINT ENERGY -248.230770521345 Magnitude (Debye) : 3.97386 C -2.448629 -1.635616 -1.273871 H -2.889808 -2.597927 -1.460423 H -1.661881 -1.663238 -0.519399 H -2.083776 -1.295277 -2.232860 C -3.474845 -0.525875 -0.964651 O -3.244019 0.458884 -0.276048 N -4.604858 -0.697420 -1.680608 H -4.700924 -1.523443 -2.263573 C -5.745925 0.078760 -1.279742 H -6.186312 -0.082358 -0.311754 H -5.400362 1.103846 -1.166497 H -6.470364 -0.045973 -2.071579 NMA-30water-NPT-pos-1_07652 FINAL SINGLE POINT ENERGY -248.231644691433 Magnitude (Debye) : 3.98659 C -2.447215 -1.630419 -1.266685 H -2.870666 -2.601038 -1.467641 H -1.640987 -1.653080 -0.553253 H -2.078557 -1.269281 -2.210067 C -3.472114 -0.527207 -0.964922 O -3.245353 0.458475 -0.276933 N -4.599855 -0.706645 -1.673714 H -4.712593 -1.506655 -2.275762 C -5.740067 0.075274 -1.277683 H -6.172399 -0.095719 -0.309093 H -5.436089 1.124784 -1.183122 H -6.483178 -0.046686 -2.071035 NMA-30water-NPT-pos-1_07653 FINAL SINGLE POINT ENERGY -248.231577106494 Magnitude (Debye) : 4.01449 C -2.446317 -1.624279 -1.259485 H -2.854335 -2.605711 -1.470671 H -1.619821 -1.643950 -0.585105 H -2.066488 -1.243638 -2.191055 C -3.468899 -0.529810 -0.965860 O -3.246874 0.458132 -0.277477 N -4.594819 -0.715850 -1.666079 H -4.725561 -1.490229 -2.287675 C -5.734564 0.072655 -1.276470 H -6.159375 -0.118314 -0.301901 H -5.472060 1.145742 -1.203916 H -6.495689 -0.046085 -2.067203 NMA-30water-NPT-pos-1_07654 FINAL SINGLE POINT ENERGY -248.230666955498 Magnitude (Debye) : 4.05947 C -2.445925 -1.617390 -1.252590 H -2.840191 -2.609881 -1.469419 H -1.596831 -1.636050 -0.611014 H -2.048609 -1.218868 -2.177245 C -3.465153 -0.533598 -0.967248 O -3.248570 0.457838 -0.277705 N -4.589963 -0.724740 -1.657741 H -4.738944 -1.476358 -2.300551 C -5.729673 0.071031 -1.276108 H -6.146488 -0.148312 -0.292050 H -5.507104 1.162795 -1.227661 H -6.505461 -0.045342 -2.058239 NMA-30water-NPT-pos-1_07655 FINAL SINGLE POINT ENERGY -248.228981739611 Magnitude (Debye) : 4.11931 C -2.445799 -1.609940 -1.246313 H -2.827578 -2.611442 -1.463999 H -1.572137 -1.629443 -0.628715 H -2.026859 -1.196210 -2.168196 C -3.460832 -0.538388 -0.968837 O -3.250429 0.457546 -0.277664 N -4.585508 -0.733157 -1.648835 H -4.751664 -1.465775 -2.314604 C -5.725600 0.070423 -1.276390 H -6.132549 -0.183071 -0.282689 H -5.539874 1.172861 -1.252648 H -6.511322 -0.045820 -2.043768 NMA-30water-NPT-pos-1_07656 FINAL SINGLE POINT ENERGY -248.226535683638 Magnitude (Debye) : 4.18644 C -2.445445 -1.602078 -1.240888 H -2.816082 -2.608968 -1.454806 H -1.547995 -1.624034 -0.637836 H -2.003712 -1.177332 -2.162228 C -3.455934 -0.543919 -0.970381 O -3.252440 0.457192 -0.277412 N -4.581674 -0.741082 -1.639611 H -4.762410 -1.457692 -2.328732 C -5.722453 0.070712 -1.276980 H -6.116528 -0.219507 -0.276985 H -5.568837 1.174470 -1.276926 H -6.513538 -0.048982 -2.024944 NMA-30water-NPT-pos-1_07657 FINAL SINGLE POINT ENERGY -248.223608051303 Magnitude (Debye) : 4.24954 C -2.444225 -1.593920 -1.236445 H -2.805666 -2.602133 -1.442524 H -1.528007 -1.619565 -0.639243 H -1.981635 -1.163847 -2.157370 C -3.450520 -0.549868 -0.971651 O -3.254600 0.456703 -0.277013 N -4.578663 -0.748584 -1.630386 H -4.769804 -1.450574 -2.341017 C -5.720229 0.071627 -1.277514 H -6.097985 -0.254527 -0.277080 H -5.592420 1.168136 -1.298586 H -6.513714 -0.056273 -2.004202 NMA-30water-NPT-pos-1_07658 FINAL SINGLE POINT ENERGY -248.220945542440 Magnitude (Debye) : 4.29704 C -2.441512 -1.585572 -1.233028 H -2.796650 -2.591797 -1.428066 H -1.515706 -1.615655 -0.634139 H -1.962608 -1.156902 -2.152130 C -3.444729 -0.555874 -0.972453 O -3.256912 0.456007 -0.276530 N -4.576633 -0.755750 -1.621472 H -4.772711 -1.443122 -2.349643 C -5.718830 0.072775 -1.277678 H -6.077235 -0.285420 -0.283502 H -5.609193 1.156351 -1.316045 H -6.514270 -0.068949 -1.984649 NMA-30water-NPT-pos-1_07659 FINAL SINGLE POINT ENERGY -248.219418669524 Magnitude (Debye) : 4.32030 C -2.436822 -1.577138 -1.230613 H -2.789597 -2.579756 -1.412455 H -1.513408 -1.611851 -0.623461 H -1.947794 -1.156950 -2.145917 C -3.438767 -0.561562 -0.972641 O -3.259378 0.455039 -0.276016 N -4.575653 -0.762624 -1.613100 H -4.770489 -1.434924 -2.353671 C -5.718110 0.073672 -1.277290 H -6.055326 -0.310164 -0.294973 H -5.618094 1.143098 -1.328259 H -6.517457 -0.087827 -1.969104 NMA-30water-NPT-pos-1_07660 FINAL SINGLE POINT ENERGY -248.219464483247 Magnitude (Debye) : 4.31586 C -2.429899 -1.568750 -1.229123 H -2.785093 -2.568172 -1.396652 H -1.521626 -1.607694 -0.607603 H -1.937366 -1.163689 -2.139185 C -3.432888 -0.566575 -0.972126 O -3.261992 0.453749 -0.275508 N -4.575687 -0.769190 -1.605389 H -4.763117 -1.426653 -2.353442 C -5.717953 0.073834 -1.276373 H -6.033885 -0.327624 -0.308548 H -5.618611 1.132761 -1.334834 H -6.524162 -0.112941 -1.959055 NMA-30water-NPT-pos-1_07661 FINAL SINGLE POINT ENERGY -248.220873924869 Magnitude (Debye) : 4.28630 C -2.420756 -1.560595 -1.228443 H -2.783499 -2.558819 -1.381388 H -1.538996 -1.602781 -0.586358 H -1.930483 -1.176135 -2.133375 C -3.427367 -0.570610 -0.970883 O -3.264736 0.452112 -0.275016 N -4.576597 -0.775378 -1.598330 H -4.751142 -1.419885 -2.350540 C -5.718325 0.072882 -1.275167 H -6.014865 -0.337582 -0.320091 H -5.610919 1.128478 -1.335956 H -6.533272 -0.143280 -1.954142 NMA-30water-NPT-pos-1_07662 FINAL SINGLE POINT ENERGY -248.223101630630 Magnitude (Debye) : 4.23922 C -2.409671 -1.552931 -1.228432 H -2.784716 -2.552420 -1.367068 H -1.562639 -1.596817 -0.559064 H -1.925435 -1.192818 -2.130627 C -3.422468 -0.573451 -0.968959 O -3.267582 0.450132 -0.274519 N -4.578177 -0.781092 -1.591826 H -4.735480 -1.416558 -2.347269 C -5.719262 0.070652 -1.274049 H -6.000169 -0.340497 -0.325231 H -5.595911 1.130679 -1.332206 H -6.542109 -0.176818 -1.952530 NMA-30water-NPT-pos-1_07663 FINAL SINGLE POINT ENERGY -248.225763373384 Magnitude (Debye) : 4.18438 C -2.397109 -1.546058 -1.228933 H -2.788094 -2.548447 -1.353779 H -1.588992 -1.589628 -0.525026 H -1.920041 -1.212120 -2.133132 C -3.418415 -0.574995 -0.966481 O -3.270492 0.447855 -0.273965 N -4.580191 -0.786270 -1.585756 H -4.717119 -1.418145 -2.345673 C -5.720805 0.067192 -1.273360 H -5.991172 -0.336970 -0.320758 H -5.575128 1.136840 -1.324370 H -6.547608 -0.210903 -1.951850 NMA-30water-NPT-pos-1_07664 FINAL SINGLE POINT ENERGY -248.228617395613 Magnitude (Debye) : 4.13006 C -2.383572 -1.540254 -1.229782 H -2.792537 -2.545470 -1.341404 H -1.614997 -1.581128 -0.484306 H -1.912277 -1.232712 -2.142129 C -3.415368 -0.575261 -0.963648 O -3.273417 0.445367 -0.273273 N -4.582414 -0.790934 -1.580046 H -4.696899 -1.424852 -2.346466 C -5.722944 0.062668 -1.273232 H -5.988330 -0.327188 -0.305980 H -5.550557 1.142690 -1.313381 H -6.547482 -0.242831 -1.950094 NMA-30water-NPT-pos-1_07665 FINAL SINGLE POINT ENERGY -248.231051660347 Magnitude (Debye) : 4.08085 C -2.369459 -1.535701 -1.230806 H -2.796749 -2.541831 -1.329758 H -1.639088 -1.571279 -0.438591 H -1.900908 -1.253857 -2.156977 C -3.413407 -0.574383 -0.960722 O -3.276302 0.442793 -0.272338 N -4.584649 -0.795213 -1.574710 H -4.675505 -1.435364 -2.348607 C -5.725600 0.057242 -1.273505 H -5.991101 -0.310818 -0.283178 H -5.524360 1.143949 -1.300333 H -6.540927 -0.270340 -1.946175 NMA-30water-NPT-pos-1_07666 FINAL SINGLE POINT ENERGY -248.232298142957 Magnitude (Debye) : 4.03804 C -2.355009 -1.532446 -1.231828 H -2.799526 -2.536284 -1.318691 H -1.661256 -1.560105 -0.391437 H -1.885742 -1.275382 -2.174943 C -3.412541 -0.572587 -0.958010 O -3.279100 0.440289 -0.271042 N -4.586734 -0.799311 -1.569817 H -4.653666 -1.447397 -2.349873 C -5.728617 0.051038 -1.273779 H -5.998236 -0.287480 -0.256752 H -5.498571 1.137656 -1.286487 H -6.528879 -0.291963 -1.940185 NMA-30water-NPT-pos-1_07667 FINAL SINGLE POINT ENERGY -248.232068550212 Magnitude (Debye) : 4.00148 C -2.340364 -1.530406 -1.232670 H -2.799982 -2.528398 -1.308142 H -1.682242 -1.547748 -0.347533 H -1.867388 -1.297352 -2.191997 C -3.412707 -0.570157 -0.955827 O -3.281779 0.438025 -0.269269 N -4.588536 -0.803439 -1.565425 H -4.632314 -1.458645 -2.347981 C -5.731763 0.044156 -1.273529 H -6.008228 -0.257377 -0.231684 H -5.474851 1.122827 -1.273224 H -6.513915 -0.307184 -1.933418 NMA-30water-NPT-pos-1_07668 FINAL SINGLE POINT ENERGY -248.230855533717 Magnitude (Debye) : 3.97138 C -2.325664 -1.529399 -1.233165 H -2.797684 -2.518689 -1.298134 H -1.702563 -1.534509 -0.311422 H -1.846750 -1.319718 -2.204080 C -3.413785 -0.567391 -0.954467 O -3.284319 0.436159 -0.266920 N -4.589945 -0.807766 -1.561526 H -4.612589 -1.467614 -2.341562 C -5.734756 0.036682 -1.272240 H -6.019694 -0.221653 -0.212163 H -5.454279 1.100613 -1.261972 H -6.499754 -0.316389 -1.928102 NMA-30water-NPT-pos-1_07669 FINAL SINGLE POINT ENERGY -248.229536151448 Magnitude (Debye) : 3.94917 C -2.311103 -1.529176 -1.233168 H -2.792674 -2.508509 -1.288745 H -1.721958 -1.520815 -0.286381 H -1.824591 -1.342122 -2.208180 C -3.415605 -0.564560 -0.954166 O -3.286715 0.434820 -0.263923 N -4.590873 -0.812382 -1.558016 H -4.595699 -1.474052 -2.330656 C -5.737328 0.028673 -1.269521 H -6.031610 -0.182379 -0.200759 H -5.437227 1.074133 -1.254116 H -6.490248 -0.320496 -1.926702 NMA-30water-NPT-pos-1_07670 FINAL SINGLE POINT ENERGY -248.228734478073 Magnitude (Debye) : 3.93734 C -2.296952 -1.529465 -1.232573 H -2.785375 -2.499720 -1.280066 H -1.739266 -1.507144 -0.273741 H -1.801279 -1.363881 -2.202947 C -3.417953 -0.561876 -0.955080 O -3.288972 0.434087 -0.260244 N -4.591270 -0.817293 -1.554701 H -4.582744 -1.479008 -2.316748 C -5.739324 0.020130 -1.265224 H -6.043436 -0.142299 -0.198064 H -5.423366 1.047897 -1.250907 H -6.487968 -0.320320 -1.930818 NMA-30water-NPT-pos-1_07671 FINAL SINGLE POINT ENERGY -248.228467398013 Magnitude (Debye) : 3.93893 C -2.283560 -1.530018 -1.231320 H -2.776375 -2.494184 -1.272159 H -1.752549 -1.493919 -0.272594 H -1.776688 -1.384086 -2.188893 C -3.420588 -0.559470 -0.957266 O -3.291104 0.433977 -0.255896 N -4.591126 -0.822437 -1.551337 H -4.574564 -1.484485 -2.302324 C -5.740764 0.011005 -1.259518 H -6.055148 -0.104442 -0.202672 H -5.411916 1.026671 -1.253389 H -6.493065 -0.316034 -1.940210 NMA-30water-NPT-pos-1_07672 FINAL SINGLE POINT ENERGY -248.228348491973 Magnitude (Debye) : 3.95683 C -2.271350 -1.530655 -1.229414 H -2.766149 -2.493192 -1.265020 H -1.759340 -1.481424 -0.279828 H -1.750225 -1.401729 -2.168262 C -3.423241 -0.557390 -0.960683 O -3.293129 0.434443 -0.250940 N -4.590474 -0.827730 -1.547689 H -4.571667 -1.492671 -2.289952 C -5.741800 0.001301 -1.252876 H -6.067176 -0.071665 -0.211478 H -5.402161 1.013817 -1.262301 H -6.503251 -0.307193 -1.952711 NMA-30water-NPT-pos-1_07673 FINAL SINGLE POINT ENERGY -248.228150758230 Magnitude (Debye) : 3.99248 C -2.260778 -1.531287 -1.226918 H -2.754811 -2.497037 -1.258570 H -1.757077 -1.469752 -0.290680 H -1.721022 -1.415870 -2.144495 C -3.425623 -0.555613 -0.965191 O -3.295062 0.435381 -0.245487 N -4.589382 -0.833133 -1.543621 H -4.574256 -1.504897 -2.281107 C -5.742589 -0.008808 -1.245954 H -6.080203 -0.046215 -0.220412 H -5.394002 1.009842 -1.277883 H -6.514905 -0.293292 -1.965125 NMA-30water-NPT-pos-1_07674 FINAL SINGLE POINT ENERGY -248.228093725593 Magnitude (Debye) : 4.04432 C -2.252253 -1.531910 -1.223933 H -2.742057 -2.504938 -1.252663 H -1.743820 -1.458839 -0.300108 H -1.688386 -1.425804 -2.121230 C -3.427442 -0.554057 -0.970573 O -3.296916 0.436643 -0.239687 N -4.587951 -0.838695 -1.539146 H -4.582255 -1.520916 -2.275397 C -5.743202 -0.018939 -1.239408 H -6.094800 -0.029435 -0.225661 H -5.388135 1.012196 -1.299615 H -6.524489 -0.274368 -1.974416 NMA-30water-NPT-pos-1_07675 FINAL SINGLE POINT ENERGY -248.228427759333 Magnitude (Debye) : 4.10696 C -2.245988 -1.532563 -1.220526 H -2.727313 -2.515341 -1.247099 H -1.719229 -1.448612 -0.304833 H -1.652470 -1.431205 -2.101015 C -3.428410 -0.552614 -0.976547 O -3.298706 0.438052 -0.233726 N -4.586318 -0.844553 -1.534412 H -4.595304 -1.539025 -2.270784 C -5.743632 -0.028586 -1.233726 H -6.110961 -0.021760 -0.225077 H -5.385702 1.016516 -1.326076 H -6.529550 -0.251293 -1.978572 NMA-30water-NPT-pos-1_07676 FINAL SINGLE POINT ENERGY -248.228766613206 Magnitude (Debye) : 4.17223 C -2.241877 -1.533263 -1.216691 H -2.710011 -2.526427 -1.241667 H -1.685278 -1.439183 -0.304823 H -1.614831 -1.432165 -2.084447 C -3.428276 -0.551164 -0.982794 O -3.300445 0.439429 -0.227805 N -4.584649 -0.850865 -1.529625 H -4.612723 -1.556954 -2.264610 C -5.743835 -0.037245 -1.229117 H -6.127793 -0.022928 -0.218980 H -5.387703 1.018370 -1.355058 H -6.529226 -0.225761 -1.977025 NMA-30water-NPT-pos-1_07677 FINAL SINGLE POINT ENERGY -248.228319313234 Magnitude (Debye) : 4.23104 C -2.239490 -1.533977 -1.212347 H -2.689859 -2.536621 -1.236177 H -1.646059 -1.430899 -0.302904 H -1.578414 -1.429124 -2.070346 C -3.426842 -0.549603 -0.988988 O -3.302148 0.440600 -0.222129 N -4.583118 -0.857744 -1.524967 H -4.633539 -1.572877 -2.254710 C -5.743759 -0.044513 -1.225511 H -6.143620 -0.032246 -0.209796 H -5.394532 1.014594 -1.383911 H -6.524358 -0.200092 -1.970735 NMA-30water-NPT-pos-1_07678 FINAL SINGLE POINT ENERGY -248.226905644407 Magnitude (Debye) : 4.27538 C -2.238193 -1.534611 -1.207414 H -2.667011 -2.544937 -1.230506 H -1.606668 -1.424216 -0.302862 H -1.546855 -1.422725 -2.056804 C -3.423994 -0.547859 -0.994817 O -3.303827 0.441418 -0.216893 N -4.581885 -0.865206 -1.520535 H -4.656601 -1.586074 -2.240097 C -5.743343 -0.050162 -1.222644 H -6.156455 -0.048737 -0.200849 H -5.405745 1.004006 -1.409968 H -6.517283 -0.176943 -1.961983 NMA-30water-NPT-pos-1_07679 FINAL SINGLE POINT ENERGY -248.225101831356 Magnitude (Debye) : 4.29972 C -2.237335 -1.535032 -1.201850 H -2.642099 -2.551122 -1.224611 H -1.571901 -1.419491 -0.307617 H -1.523527 -1.413659 -2.042319 C -3.419722 -0.545909 -1.000015 O -3.305490 0.441768 -0.212262 N -4.581060 -0.873156 -1.516322 H -4.680731 -1.597146 -2.221166 C -5.742523 -0.054169 -1.220181 H -6.164568 -0.071209 -0.195095 H -5.420038 0.987657 -1.430931 H -6.511195 -0.158956 -1.953782 NMA-30water-NPT-pos-1_07680 FINAL SINGLE POINT ENERGY -248.223756968670 Magnitude (Debye) : 4.30225 C -2.236381 -1.535087 -1.195672 H -2.616146 -2.555593 -1.218539 H -1.545307 -1.416832 -0.318275 H -1.510778 -1.402549 -2.026490 C -3.414126 -0.543791 -1.004376 O -3.307136 0.441578 -0.208372 N -4.580681 -0.881392 -1.512231 H -4.704863 -1.607825 -2.199454 C -5.741280 -0.056737 -1.217847 H -6.166890 -0.098328 -0.194304 H -5.435397 0.968725 -1.445182 H -6.509013 -0.148408 -1.948840 NMA-30water-NPT-pos-1_07681 FINAL SINGLE POINT ENERGY -248.223298698877 Magnitude (Debye) : 4.28531 C -2.234999 -1.534639 -1.188945 H -2.590397 -2.559184 -1.212416 H -1.528658 -1.416023 -0.333894 H -1.509505 -1.389849 -2.010253 C -3.407405 -0.541602 -1.007757 O -3.308748 0.440811 -0.205317 N -4.580697 -0.889646 -1.508113 H -4.728097 -1.620370 -2.177026 C -5.739683 -0.058259 -1.215529 H -6.163217 -0.128728 -0.198708 H -5.449446 0.951933 -1.451949 H -6.512077 -0.146895 -1.948418 NMA-30water-NPT-pos-1_07682 FINAL SINGLE POINT ENERGY -248.223649677334 Magnitude (Debye) : 4.25436 C -2.233107 -1.533595 -1.181779 H -2.566117 -2.562757 -1.206423 H -1.521709 -1.416503 -0.351622 H -1.519028 -1.375793 -1.995802 C -3.399845 -0.539497 -1.010077 O -3.310287 0.439477 -0.203156 N -4.580981 -0.897653 -1.503837 H -4.749619 -1.636640 -2.155561 C -5.737895 -0.059228 -1.213339 H -6.154241 -0.161139 -0.206981 H -5.460015 0.942266 -1.451208 H -6.519453 -0.155103 -1.951772 NMA-30water-NPT-pos-1_07683 FINAL SINGLE POINT ENERGY -248.224395172338 Magnitude (Debye) : 4.21595 C -2.230872 -1.531949 -1.174327 H -2.544422 -2.566807 -1.200777 H -1.522217 -1.417413 -0.367100 H -1.537276 -1.360377 -1.986235 C -3.391793 -0.537675 -1.011305 O -3.311699 0.437620 -0.201910 N -4.581359 -0.905217 -1.499353 H -4.768550 -1.657175 -2.135545 C -5.736107 -0.060077 -1.211583 H -6.141414 -0.194488 -0.216538 H -5.465805 0.943040 -1.443298 H -6.528339 -0.172683 -1.956602 NMA-30water-NPT-pos-1_07684 FINAL SINGLE POINT ENERGY -248.225318167560 Magnitude (Debye) : 4.17563 C -2.228641 -1.529786 -1.166784 H -2.526167 -2.571224 -1.195698 H -1.526442 -1.417716 -0.375330 H -1.561373 -1.343447 -1.984789 C -3.383641 -0.536361 -1.011453 O -3.312923 0.435323 -0.201573 N -4.581655 -0.912250 -1.494715 H -4.783849 -1.680910 -2.116108 C -5.734452 -0.061045 -1.210660 H -6.126601 -0.227924 -0.224231 H -5.466832 0.954234 -1.428467 H -6.535232 -0.198296 -1.960130 NMA-30water-NPT-pos-1_07685 FINAL SINGLE POINT ENERGY -248.226683954488 Magnitude (Debye) : 4.13702 C -2.226768 -1.527250 -1.159368 H -2.511903 -2.575308 -1.191365 H -1.530432 -1.416444 -0.372262 H -1.588616 -1.324932 -1.993618 C -3.375801 -0.535786 -1.010561 O -3.313894 0.432698 -0.202104 N -4.581701 -0.918739 -1.490040 H -4.794431 -1.705738 -2.095596 C -5.732962 -0.062145 -1.210901 H -6.111563 -0.260705 -0.227464 H -5.464322 0.972341 -1.406783 H -6.537113 -0.229838 -1.960110 NMA-30water-NPT-pos-1_07686 FINAL SINGLE POINT ENERGY -248.228462560595 Magnitude (Debye) : 4.10189 C -2.225394 -1.524476 -1.152265 H -2.501890 -2.578032 -1.187880 H -1.531815 -1.413005 -0.356744 H -1.617411 -1.305147 -2.012520 C -3.368673 -0.536165 -1.008687 O -3.314556 0.429881 -0.203442 N -4.581339 -0.924692 -1.485451 H -4.799451 -1.729487 -2.072442 C -5.731595 -0.063280 -1.212397 H -6.097450 -0.291975 -0.225316 H -5.460153 0.991895 -1.378473 H -6.532253 -0.264827 -1.955437 NMA-30water-NPT-pos-1_07687 FINAL SINGLE POINT ENERGY -248.229810872954 Magnitude (Debye) : 4.07076 C -2.224345 -1.521528 -1.145584 H -2.496137 -2.578410 -1.185242 H -1.530852 -1.407357 -0.331476 H -1.647479 -1.284978 -2.038513 C -3.362627 -0.537687 -1.005893 O -3.314857 0.427026 -0.205501 N -4.580409 -0.930088 -1.481036 H -4.798554 -1.750761 -2.045794 C -5.730263 -0.064380 -1.214919 H -6.084651 -0.320605 -0.218956 H -5.456210 1.007470 -1.344300 H -6.520607 -0.300803 -1.946401 NMA-30water-NPT-pos-1_07688 FINAL SINGLE POINT ENERGY -248.229803710476 Magnitude (Debye) : 4.04387 C -2.223248 -1.518392 -1.139365 H -2.494464 -2.575811 -1.183355 H -1.529782 -1.399920 -0.301995 H -1.679204 -1.265737 -2.066730 C -3.357976 -0.540494 -1.002242 O -3.314759 0.424294 -0.208180 N -4.578754 -0.934851 -1.476823 H -4.791988 -1.769335 -2.015743 C -5.728840 -0.065483 -1.217964 H -6.073048 -0.345271 -0.211038 H -5.453959 1.015105 -1.305699 H -6.503849 -0.335685 -1.934660 NMA-30water-NPT-pos-1_07689 FINAL SINGLE POINT ENERGY -248.228439132380 Magnitude (Debye) : 4.02231 C -2.221739 -1.515009 -1.133619 H -2.496553 -2.570157 -1.182051 H -1.531210 -1.391320 -0.274504 H -1.712742 -1.248805 -2.091999 C -3.354963 -0.544680 -0.997792 O -3.314236 0.421845 -0.211364 N -4.576224 -0.938856 -1.472797 H -4.780560 -1.786131 -1.983178 C -5.727160 -0.066739 -1.220883 H -6.062438 -0.364768 -0.204530 H -5.454226 1.012997 -1.264665 H -6.485017 -0.367993 -1.922922 NMA-30water-NPT-pos-1_07690 FINAL SINGLE POINT ENERGY -248.226712674613 Magnitude (Debye) : 4.00871 C -2.219602 -1.511307 -1.128359 H -2.501998 -2.561943 -1.181110 H -1.536823 -1.382154 -0.254050 H -1.747506 -1.235278 -2.110189 C -3.353740 -0.550271 -0.992580 O -3.313264 0.419828 -0.214940 N -4.572683 -0.941957 -1.468915 H -4.765445 -1.802767 -1.949406 C -5.725045 -0.068402 -1.223041 H -6.052835 -0.378369 -0.201691 H -5.457117 1.001712 -1.223511 H -6.467675 -0.396819 -1.914245 NMA-30water-NPT-pos-1_07691 FINAL SINGLE POINT ENERGY -248.225524801827 Magnitude (Debye) : 4.00650 C -2.216822 -1.507243 -1.123610 H -2.510319 -2.552104 -1.180276 H -1.546830 -1.372846 -0.243583 H -1.782084 -1.225747 -2.118973 C -3.354363 -0.557223 -0.986624 O -3.311817 0.418370 -0.218803 N -4.568030 -0.944049 -1.465152 H -4.747900 -1.820776 -1.915593 C -5.722376 -0.070820 -1.223974 H -6.044605 -0.386069 -0.203492 H -5.462034 0.984102 -1.184561 H -6.454697 -0.421474 -1.911012 NMA-30water-NPT-pos-1_07692 FINAL SINGLE POINT ENERGY -248.224961774712 Magnitude (Debye) : 4.01785 C -2.213584 -1.502838 -1.119410 H -2.520961 -2.541762 -1.179257 H -1.559865 -1.363575 -0.243608 H -1.814393 -1.220201 -2.118133 C -3.356790 -0.565412 -0.979911 O -3.309868 0.417573 -0.222861 N -4.562239 -0.945132 -1.461532 H -4.729029 -1.840734 -1.882305 C -5.719166 -0.074432 -1.223496 H -6.038478 -0.388686 -0.209428 H -5.467824 0.964795 -1.149860 H -6.447209 -0.441015 -1.914025 NMA-30water-NPT-pos-1_07693 FINAL SINGLE POINT ENERGY -248.224477948092 Magnitude (Debye) : 4.04186 C -2.210260 -1.498208 -1.115813 H -2.533252 -2.531933 -1.177727 H -1.573108 -1.354249 -0.252160 H -1.841939 -1.218017 -2.109603 C -3.360883 -0.574629 -0.972401 O -3.307405 0.417506 -0.227043 N -4.555387 -0.945354 -1.458141 H -4.709703 -1.861807 -1.849410 C -5.715569 -0.079680 -1.221730 H -6.035486 -0.387789 -0.217644 H -5.473109 0.948984 -1.120994 H -6.444350 -0.454043 -1.922306 NMA-30water-NPT-pos-1_07694 FINAL SINGLE POINT ENERGY -248.223754660254 Magnitude (Debye) : 4.07456 C -2.207360 -1.493569 -1.112881 H -2.546351 -2.523304 -1.175341 H -1.582662 -1.344513 -0.265158 H -1.862149 -1.218039 -2.097207 C -3.366403 -0.584584 -0.964023 O -3.304427 0.418203 -0.231300 N -4.547665 -0.944988 -1.455109 H -4.690647 -1.882046 -1.816387 C -5.711800 -0.086854 -1.219012 H -6.036786 -0.385430 -0.225389 H -5.476769 0.940504 -1.099114 H -6.443956 -0.459010 -1.933720 NMA-30water-NPT-pos-1_07695 FINAL SINGLE POINT ENERGY -248.223308184556 Magnitude (Debye) : 4.11028 C -2.205436 -1.489215 -1.110654 H -2.559227 -2.516164 -1.171758 H -1.584425 -1.333894 -0.277551 H -1.872804 -1.218821 -2.085838 C -3.372994 -0.594909 -0.954679 O -3.300955 0.419661 -0.235599 N -4.539378 -0.944372 -1.452581 H -4.672573 -1.899262 -1.782822 C -5.708040 -0.095935 -1.215731 H -6.043364 -0.383693 -0.229884 H -5.478347 0.940090 -1.085096 H -6.443597 -0.454777 -1.945917 NMA-30water-NPT-pos-1_07696 FINAL SINGLE POINT ENERGY -248.223987321903 Magnitude (Debye) : 4.14299 C -2.204909 -1.485429 -1.109099 H -2.570691 -2.510517 -1.166694 H -1.575616 -1.322129 -0.285445 H -1.872591 -1.219089 -2.079847 C -3.380186 -0.605179 -0.944255 O -3.297034 0.421848 -0.239919 N -4.530923 -0.943827 -1.450680 H -4.656251 -1.911941 -1.748763 C -5.704401 -0.106580 -1.212171 H -6.055639 -0.384168 -0.229460 H -5.478076 0.945111 -1.079590 H -6.441387 -0.441056 -1.957071 NMA-30water-NPT-pos-1_07697 FINAL SINGLE POINT ENERGY -248.225689132314 Magnitude (Debye) : 4.16704 C -2.205890 -1.482389 -1.108091 H -2.579507 -2.506282 -1.159979 H -1.556298 -1.309548 -0.288207 H -1.861649 -1.218270 -2.081090 C -3.387416 -0.614939 -0.932633 O -3.292726 0.424706 -0.244242 N -4.522766 -0.943614 -1.449500 H -4.642484 -1.919806 -1.714803 C -5.700947 -0.118257 -1.208424 H -6.073137 -0.387604 -0.224425 H -5.476557 0.950981 -1.082808 H -6.436397 -0.418565 -1.966266 NMA-30water-NPT-pos-1_07698 FINAL SINGLE POINT ENERGY -248.227159648570 Magnitude (Debye) : 4.17739 C -2.208115 -1.480116 -1.107469 H -2.584549 -2.503469 -1.151600 H -1.529615 -1.297169 -0.288665 H -1.841795 -1.216729 -2.087980 C -3.394078 -0.623745 -0.919723 O -3.288105 0.428164 -0.248545 N -4.515384 -0.943899 -1.449095 H -4.632032 -1.923913 -1.681953 C -5.697728 -0.130409 -1.204402 H -6.094448 -0.393922 -0.217032 H -5.474358 0.953063 -1.094248 H -6.428742 -0.388946 -1.973578 NMA-30water-NPT-pos-1_07699 FINAL SINGLE POINT ENERGY -248.227508979829 Magnitude (Debye) : 4.17001 C -2.211050 -1.478506 -1.107116 H -2.584943 -2.502257 -1.141716 H -1.500456 -1.286360 -0.291205 H -1.816201 -1.215507 -2.096407 C -3.399593 -0.631206 -0.905491 O -3.283239 0.432148 -0.252797 N -4.509198 -0.944762 -1.449478 H -4.625502 -1.926307 -1.651378 C -5.694780 -0.142558 -1.199929 H -6.117531 -0.402524 -0.210555 H -5.471733 0.948063 -1.112590 H -6.419364 -0.354501 -1.979899 NMA-30water-NPT-pos-1_07700 FINAL SINGLE POINT ENERGY -248.227124462529 Magnitude (Debye) : 4.14191 C -2.214076 -1.477414 -1.106977 H -2.580171 -2.502932 -1.130623 H -1.473667 -1.278367 -0.299561 H -1.788654 -1.215771 -2.101750 C -3.403493 -0.637032 -0.890001 O -3.278176 0.436595 -0.256951 N -4.504498 -0.946218 -1.450607 H -4.623241 -1.929314 -1.624095 C -5.692130 -0.154359 -1.194857 H -6.140212 -0.412670 -0.208095 H -5.468506 0.934731 -1.135785 H -6.409588 -0.317847 -1.986509 NMA-30water-NPT-pos-1_07701 FINAL SINGLE POINT ENERGY -248.226895272748 Magnitude (Debye) : 4.09246 C -2.216643 -1.476726 -1.107030 H -2.570110 -2.505748 -1.118700 H -1.452823 -1.273994 -0.315585 H -1.762801 -1.218373 -2.100570 C -3.405497 -0.641063 -0.873438 O -3.272947 0.441464 -0.260952 N -4.501410 -0.948275 -1.452393 H -4.625239 -1.934630 -1.600755 C -5.689823 -0.165622 -1.189181 H -6.160661 -0.423745 -0.211662 H -5.464070 0.914071 -1.161271 H -6.400544 -0.281605 -1.994465 NMA-30water-NPT-pos-1_07702 FINAL SINGLE POINT ENERGY -248.227093914698 Magnitude (Debye) : 4.02373 C -2.218376 -1.476405 -1.107261 H -2.555018 -2.510765 -1.106359 H -1.439623 -1.273468 -0.338900 H -1.741596 -1.223635 -2.091476 C -3.405553 -0.643295 -0.856122 O -3.267568 0.446737 -0.264734 N -4.499896 -0.950984 -1.454689 H -4.631088 -1.942619 -1.581583 C -5.687949 -0.176303 -1.183093 H -6.177749 -0.435407 -0.221717 H -5.457485 0.889159 -1.186268 H -6.392715 -0.248212 -2.004052 NMA-30water-NPT-pos-1_07703 FINAL SINGLE POINT ENERGY -248.227127915500 Magnitude (Debye) : 3.94106 C -2.219126 -1.476506 -1.107638 H -2.535494 -2.517729 -1.094007 H -1.433650 -1.276402 -0.366988 H -1.726969 -1.231292 -2.075385 C -3.403823 -0.643867 -0.838490 O -3.262048 0.452424 -0.268228 N -4.499778 -0.954443 -1.457303 H -4.640000 -1.952250 -1.566482 C -5.686636 -0.186446 -1.176989 H -6.191238 -0.447649 -0.237052 H -5.447678 0.864436 -1.208096 H -6.385827 -0.219838 -2.014615 NMA-30water-NPT-pos-1_07704 FINAL SINGLE POINT ENERGY -248.226266857426 Magnitude (Debye) : 3.85291 C -2.218992 -1.477173 -1.108103 H -2.512426 -2.526074 -1.082020 H -1.432393 -1.281828 -0.395532 H -1.719626 -1.240519 -2.055446 C -3.400629 -0.643039 -0.821058 O -3.256398 0.458550 -0.271364 N -4.500783 -0.958763 -1.459997 H -4.650928 -1.961718 -1.555195 C -5.685989 -0.196092 -1.171407 H -6.201819 -0.460789 -0.254983 H -5.433789 0.844345 -1.224435 H -6.379135 -0.198307 -2.024856 NMA-30water-NPT-pos-1_07705 FINAL SINGLE POINT ENERGY -248.224555839408 Magnitude (Debye) : 3.76944 C -2.218292 -1.478614 -1.108540 H -2.486948 -2.535047 -1.070735 H -1.431781 -1.288357 -0.419214 H -1.719027 -1.250035 -2.036630 C -3.396380 -0.641147 -0.804369 O -3.250632 0.465145 -0.274079 N -4.502589 -0.964016 -1.462509 H -4.662751 -1.969335 -1.547443 C -5.686033 -0.205168 -1.166927 H -6.210889 -0.475374 -0.271927 H -5.415612 0.831649 -1.233436 H -6.371866 -0.184942 -2.033379 NMA-30water-NPT-pos-1_07706 FINAL SINGLE POINT ENERGY -248.223139174784 Magnitude (Debye) : 3.70086 C -2.217424 -1.481031 -1.108744 H -2.460384 -2.543920 -1.060431 H -1.427600 -1.294539 -0.433247 H -1.723700 -1.258342 -2.024700 C -3.391503 -0.638562 -0.788945 O -3.244776 0.472227 -0.276320 N -4.504866 -0.970186 -1.464576 H -4.674440 -1.974238 -1.542978 C -5.686692 -0.213444 -1.164051 H -6.219993 -0.491919 -0.284458 H -5.393935 0.826346 -1.233714 H -6.363577 -0.180403 -2.039191 NMA-30water-NPT-pos-1_07707 FINAL SINGLE POINT ENERGY -248.223198626406 Magnitude (Debye) : 3.65449 C -2.216633 -1.484541 -1.108419 H -2.434151 -2.552175 -1.051312 H -1.417608 -1.299378 -0.435349 H -1.732055 -1.264155 -2.024321 C -3.386400 -0.635647 -0.775243 O -3.238863 0.479788 -0.278052 N -4.507306 -0.977149 -1.465944 H -4.685175 -1.976692 -1.541574 C -5.687827 -0.220601 -1.163061 H -6.230012 -0.510556 -0.290618 H -5.370542 0.825929 -1.224401 H -6.354351 -0.184597 -2.042018 NMA-30water-NPT-pos-1_07708 FINAL SINGLE POINT ENERGY -248.224527964361 Magnitude (Debye) : 3.63359 C -2.215810 -1.489093 -1.107261 H -2.409641 -2.559604 -1.043497 H -1.402864 -1.302622 -0.426857 H -1.743426 -1.266894 -2.036903 C -3.381395 -0.632719 -0.763629 O -3.232924 0.487783 -0.279268 N -4.509616 -0.984678 -1.466381 H -4.694359 -1.977983 -1.542996 C -5.689279 -0.226369 -1.163919 H -6.240542 -0.530760 -0.290752 H -5.347827 0.826688 -1.205290 H -6.344831 -0.196710 -2.042427 NMA-30water-NPT-pos-1_07709 FINAL SINGLE POINT ENERGY -248.225829058512 Magnitude (Debye) : 3.63742 C -2.214527 -1.494467 -1.105094 H -2.388107 -2.566286 -1.037028 H -1.387011 -1.304623 -0.411963 H -1.758474 -1.266910 -2.059711 C -3.376728 -0.630022 -0.754365 O -3.226967 0.496116 -0.279984 N -4.511518 -0.992480 -1.465677 H -4.701575 -1.979933 -1.546979 C -5.690889 -0.230625 -1.166284 H -6.249997 -0.551409 -0.287248 H -5.328274 0.825103 -1.176968 H -6.336114 -0.215332 -2.041743 NMA-30water-NPT-pos-1_07710 FINAL SINGLE POINT ENERGY -248.226388996697 Magnitude (Debye) : 3.66321 C -2.212261 -1.500340 -1.101924 H -2.370579 -2.572483 -1.031881 H -1.374270 -1.305935 -0.395797 H -1.778542 -1.265259 -2.087102 C -3.372552 -0.627720 -0.747607 O -3.220991 0.504640 -0.280250 N -4.512759 -1.000256 -1.463658 H -4.706494 -1.984154 -1.553221 C -5.692504 -0.233425 -1.169631 H -6.256345 -0.571145 -0.283398 H -5.314007 0.818784 -1.140809 H -6.329485 -0.238659 -2.041714 NMA-30water-NPT-pos-1_07711 FINAL SINGLE POINT ENERGY -248.226579169349 Magnitude (Debye) : 3.70829 C -2.208631 -1.506378 -1.097892 H -2.357823 -2.578489 -1.027968 H -1.367757 -1.306998 -0.382780 H -1.804626 -1.263236 -2.112779 C -3.368963 -0.625892 -0.743413 O -3.214988 0.513164 -0.280143 N -4.513137 -1.007764 -1.460190 H -4.708760 -1.991305 -1.561376 C -5.693996 -0.234984 -1.173417 H -6.257947 -0.588821 -0.282188 H -5.306491 0.806924 -1.098815 H -6.325966 -0.264702 -2.043893 NMA-30water-NPT-pos-1_07712 FINAL SINGLE POINT ENERGY -248.227014698923 Magnitude (Debye) : 3.77095 C -2.203522 -1.512294 -1.093204 H -2.350327 -2.584473 -1.025133 H -1.368692 -1.307989 -0.375757 H -1.836739 -1.261990 -2.131584 C -3.366009 -0.624542 -0.741755 O -3.208958 0.521461 -0.279761 N -4.512507 -1.014853 -1.455195 H -4.707951 -2.000730 -1.571029 C -5.695294 -0.235650 -1.177226 H -6.254096 -0.603826 -0.285515 H -5.306343 0.790409 -1.053342 H -6.325807 -0.291431 -2.048951 NMA-30water-NPT-pos-1_07713 FINAL SINGLE POINT ENERGY -248.227595694349 Magnitude (Debye) : 3.84998 C -2.197112 -1.517895 -1.088078 H -2.348293 -2.590369 -1.023142 H -1.376177 -1.308767 -0.375659 H -1.873798 -1.262317 -2.140406 C -3.363704 -0.623604 -0.742525 O -3.202914 0.529284 -0.279214 N -4.510785 -1.021456 -1.448650 H -4.703630 -2.010719 -1.581715 C -5.696395 -0.235860 -1.180854 H -6.245214 -0.616267 -0.293857 H -5.313280 0.771658 -1.006786 H -6.328238 -0.316840 -2.056317 NMA-30water-NPT-pos-1_07714 FINAL SINGLE POINT ENERGY -248.227580896239 Magnitude (Debye) : 3.94359 C -2.189849 -1.523099 -1.082737 H -2.351641 -2.595843 -1.021679 H -1.387255 -1.308836 -0.381435 H -1.913792 -1.264564 -2.138508 C -3.362023 -0.622962 -0.745543 O -3.196887 0.536380 -0.278616 N -4.507942 -1.027542 -1.440582 H -4.695488 -2.019199 -1.592957 C -5.697350 -0.236091 -1.184309 H -6.232836 -0.627016 -0.306237 H -5.326257 0.754071 -0.961318 H -6.331684 -0.339005 -2.064435 NMA-30water-NPT-pos-1_07715 FINAL SINGLE POINT ENERGY -248.226433274984 Magnitude (Debye) : 4.04850 C -2.182406 -1.527937 -1.077380 H -2.360011 -2.600371 -1.020327 H -1.397289 -1.307369 -0.390270 H -1.954073 -1.268595 -2.127584 C -3.360908 -0.622460 -0.750565 O -3.190935 0.542508 -0.278075 N -4.504001 -1.033070 -1.431069 H -4.683470 -2.024484 -1.604352 C -5.698207 -0.236765 -1.187746 H -6.219382 -0.637617 -0.320471 H -5.343858 0.741040 -0.918774 H -6.334328 -0.356205 -2.071491 NMA-30water-NPT-pos-1_07716 FINAL SINGLE POINT ENERGY -248.224434673741 Magnitude (Debye) : 4.15968 C -2.175560 -1.532527 -1.072136 H -2.372769 -2.603382 -1.018562 H -1.401039 -1.303398 -0.398437 H -1.991700 -1.273815 -2.111575 C -3.360259 -0.621922 -0.757294 O -3.185137 0.547447 -0.277694 N -4.499040 -1.037960 -1.420228 H -4.667826 -2.025754 -1.615648 C -5.698969 -0.238158 -1.191345 H -6.207690 -0.649968 -0.333777 H -5.364807 0.734724 -0.880788 H -6.334704 -0.367105 -2.076170 NMA-30water-NPT-pos-1_07717 FINAL SINGLE POINT ENERGY -248.222634824958 Magnitude (Debye) : 4.27084 C -2.169991 -1.537004 -1.066970 H -2.389032 -2.604440 -1.015763 H -1.394626 -1.296296 -0.402991 H -2.023837 -1.279312 -2.095956 C -3.359915 -0.621162 -0.765380 O -3.179578 0.551019 -0.277559 N -4.493184 -1.042084 -1.408201 H -4.649054 -2.023208 -1.626791 C -5.699564 -0.240355 -1.195162 H -6.200273 -0.665740 -0.343806 H -5.388297 0.735197 -0.849007 H -6.332071 -0.370922 -2.078148 NMA-30water-NPT-pos-1_07718 FINAL SINGLE POINT ENERGY -248.221722673874 Magnitude (Debye) : 4.37555 C -2.166063 -1.541416 -1.061651 H -2.407719 -2.603394 -1.011256 H -1.377580 -1.286383 -0.403540 H -2.048165 -1.284236 -2.086135 C -3.359634 -0.619986 -0.774437 O -3.174329 0.553086 -0.277746 N -4.486591 -1.045280 -1.395147 H -4.627808 -2.017897 -1.637944 C -5.699875 -0.243294 -1.199025 H -6.198559 -0.685693 -0.349740 H -5.413932 0.740541 -0.825105 H -6.326530 -0.367518 -2.078240 NMA-30water-NPT-pos-1_07719 FINAL SINGLE POINT ENERGY -248.221460018403 Magnitude (Debye) : 4.46810 C -2.163757 -1.545650 -1.055899 H -2.427658 -2.600462 -1.004403 H -1.353226 -1.275115 -0.402510 H -2.063183 -1.288321 -2.085244 C -3.359093 -0.618209 -0.784055 O -3.169435 0.553568 -0.278310 N -4.479459 -1.047395 -1.381237 H -4.604782 -2.011294 -1.649438 C -5.699793 -0.246876 -1.202522 H -6.202558 -0.709289 -0.352782 H -5.441404 0.747762 -0.810501 H -6.318897 -0.357383 -2.078230 NMA-30water-NPT-pos-1_07720 FINAL SINGLE POINT ENERGY -248.221294876011 Magnitude (Debye) : 4.54343 C -2.162799 -1.549446 -1.049617 H -2.447713 -2.596196 -0.994696 H -1.326998 -1.264611 -0.403591 H -2.068275 -1.292249 -2.092672 C -3.357905 -0.615654 -0.793826 O -3.164912 0.552442 -0.279287 N -4.472039 -1.048338 -1.366665 H -4.580622 -2.004667 -1.661641 C -5.699264 -0.251036 -1.205132 H -6.211148 -0.734871 -0.355637 H -5.470174 0.753918 -0.805945 H -6.310337 -0.341507 -2.080360 NMA-30water-NPT-pos-1_07721 FINAL SINGLE POINT ENERGY -248.221258995261 Magnitude (Debye) : 4.59643 C -2.162840 -1.552488 -1.042995 H -2.466869 -2.591326 -0.981818 H -1.304218 -1.256909 -0.409890 H -2.063610 -1.297492 -2.104570 C -3.355655 -0.612173 -0.803367 O -3.160753 0.549755 -0.280685 N -4.464633 -1.048131 -1.351659 H -4.555880 -1.998489 -1.674771 C -5.698315 -0.255787 -1.206405 H -6.222723 -0.760265 -0.361400 H -5.499324 0.756969 -0.811226 H -6.301759 -0.321190 -2.086531 NMA-30water-NPT-pos-1_07722 FINAL SINGLE POINT ENERGY -248.221743537554 Magnitude (Debye) : 4.62163 C -2.163583 -1.554509 -1.036426 H -2.484278 -2.586534 -0.965671 H -1.288630 -1.253442 -0.422884 H -2.050003 -1.305754 -2.115827 C -3.351936 -0.607658 -0.812345 O -3.156931 0.545618 -0.282482 N -4.457574 -1.046918 -1.336478 H -4.531044 -1.992204 -1.688731 C -5.697067 -0.261205 -1.206132 H -6.235801 -0.783417 -0.372537 H -5.527585 0.756248 -0.825080 H -6.293232 -0.297890 -2.097460 NMA-30water-NPT-pos-1_07723 FINAL SINGLE POINT ENERGY -248.223007534011 Magnitude (Debye) : 4.61413 C -2.164844 -1.555375 -1.030375 H -2.499257 -2.582241 -0.946356 H -1.281736 -1.254770 -0.442134 H -2.028785 -1.318460 -2.121984 C -3.346404 -0.602070 -0.820501 O -3.153411 0.540213 -0.284616 N -4.451191 -1.044937 -1.321401 H -4.506610 -1.984520 -1.703093 C -5.695724 -0.267401 -1.204419 H -6.249412 -0.802854 -0.390302 H -5.553488 0.752539 -0.845297 H -6.283790 -0.273202 -2.112320 NMA-30water-NPT-pos-1_07724 FINAL SINGLE POINT ENERGY -248.224737839243 Magnitude (Debye) : 4.57152 C -2.166574 -1.555129 -1.025286 H -2.511295 -2.578497 -0.924150 H -1.282577 -1.260493 -0.465367 H -2.001661 -1.336485 -2.120325 C -3.338838 -0.595462 -0.827677 O -3.150154 0.533795 -0.286988 N -4.445771 -1.042462 -1.306695 H -4.483152 -1.974033 -1.717254 C -5.694533 -0.274469 -1.201654 H -6.263311 -0.817939 -0.414530 H -5.575603 0.747758 -0.869030 H -6.271793 -0.248887 -2.129115 NMA-30water-NPT-pos-1_07725 FINAL SINGLE POINT ENERGY -248.226374899949 Magnitude (Debye) : 4.49568 C -2.168869 -1.553984 -1.021532 H -2.520077 -2.575016 -0.899472 H -1.287862 -1.269306 -0.488792 H -1.970525 -1.360103 -2.110294 C -3.329190 -0.588011 -0.833839 O -3.147126 0.526695 -0.289456 N -4.441525 -1.039740 -1.292580 H -4.461317 -1.959859 -1.730682 C -5.693709 -0.282417 -1.198394 H -6.278057 -0.828969 -0.443683 H -5.592779 0.744189 -0.893255 H -6.255609 -0.226834 -2.145545 NMA-30water-NPT-pos-1_07726 FINAL SINGLE POINT ENERGY -248.227553314563 Magnitude (Debye) : 4.39398 C -2.171906 -1.552279 -1.019351 H -2.525530 -2.571320 -0.872839 H -1.292760 -1.279295 -0.507795 H -1.937241 -1.389054 -2.093506 C -3.317613 -0.580028 -0.839090 O -3.144285 0.519322 -0.291839 N -4.438554 -1.036949 -1.279194 H -4.441751 -1.942021 -1.743158 C -5.693371 -0.291093 -1.195238 H -6.294916 -0.837093 -0.475149 H -5.604319 0.743401 -0.915252 H -6.234187 -0.208885 -2.159828 NMA-30water-NPT-pos-1_07727 FINAL SINGLE POINT ENERGY -248.228447921322 Magnitude (Debye) : 4.27866 C -2.175804 -1.550381 -1.018777 H -2.527856 -2.566939 -0.844802 H -1.292805 -1.288583 -0.518207 H -1.903390 -1.422682 -2.073427 C -3.304445 -0.571952 -0.843652 O -3.141563 0.512152 -0.293925 N -4.436829 -1.034179 -1.266585 H -4.424989 -1.921509 -1.754911 C -5.693502 -0.300166 -1.192697 H -6.315479 -0.843951 -0.505861 H -5.610046 0.745395 -0.932932 H -6.207314 -0.196604 -2.171181 NMA-30water-NPT-pos-1_07728 FINAL SINGLE POINT ENERGY -248.229208392014 Magnitude (Debye) : 4.16450 C -2.180422 -1.548593 -1.019578 H -2.527541 -2.561572 -0.815884 H -1.286379 -1.296086 -0.517808 H -1.870098 -1.460141 -2.054535 C -3.290170 -0.564307 -0.847835 O -3.138852 0.505702 -0.295475 N -4.436197 -1.031449 -1.254709 H -4.411392 -1.900012 -1.766593 C -5.693982 -0.309188 -1.191100 H -6.340918 -0.851003 -0.533243 H -5.610265 0.748508 -0.944890 H -6.175634 -0.191064 -2.179946 NMA-30water-NPT-pos-1_07729 FINAL SINGLE POINT ENERGY -248.229647024649 Magnitude (Debye) : 4.06533 C -2.185267 -1.547102 -1.021321 H -2.525313 -2.555165 -0.786535 H -1.275881 -1.301782 -0.507072 H -1.838104 -1.500608 -2.040892 C -3.275372 -0.557635 -0.851993 O -3.136013 0.500484 -0.296251 N -4.436414 -1.028764 -1.243472 H -4.401145 -1.879375 -1.779021 C -5.694679 -0.317728 -1.190539 H -6.371103 -0.858799 -0.556113 H -5.605699 0.750127 -0.950302 H -6.140495 -0.192712 -2.187451 NMA-30water-NPT-pos-1_07730 FINAL SINGLE POINT ENERGY -248.229325239176 Magnitude (Debye) : 3.99126 C -2.189595 -1.546017 -1.023564 H -2.522073 -2.547878 -0.757148 H -1.266354 -1.306274 -0.488573 H -1.808140 -1.543372 -2.034522 C -3.260672 -0.552398 -0.856464 O -3.132895 0.496942 -0.296036 N -4.437188 -1.026168 -1.232772 H -4.394296 -1.860923 -1.792770 C -5.695519 -0.325491 -1.190881 H -6.404133 -0.866686 -0.574952 H -5.597388 0.747706 -0.948816 H -6.103684 -0.201340 -2.195638 NMA-30water-NPT-pos-1_07731 FINAL SINGLE POINT ENERGY -248.228400924449 Magnitude (Debye) : 3.94727 C -2.192600 -1.545436 -1.026017 H -2.518791 -2.539985 -0.728110 H -1.262962 -1.310151 -0.465740 H -1.781345 -1.587693 -2.034614 C -3.246674 -0.548888 -0.861503 O -3.129352 0.495387 -0.294674 N -4.438203 -1.023784 -1.222542 H -4.390808 -1.844976 -1.807772 C -5.696503 -0.332346 -1.191874 H -6.436729 -0.873223 -0.591360 H -5.586582 0.739555 -0.940504 H -6.067070 -0.216163 -2.206432 NMA-30water-NPT-pos-1_07732 FINAL SINGLE POINT ENERGY -248.227204394995 Magnitude (Debye) : 3.93483 C -2.193591 -1.545502 -1.028577 H -2.516407 -2.531756 -0.699872 H -1.269148 -1.313628 -0.441816 H -1.759274 -1.632600 -2.038159 C -3.233922 -0.547152 -0.867240 O -3.125265 0.495938 -0.292093 N -4.439156 -1.021814 -1.212773 H -4.390577 -1.830880 -1.823211 C -5.697670 -0.338295 -1.193285 H -6.465252 -0.876959 -0.607142 H -5.574614 0.725270 -0.925828 H -6.032250 -0.235962 -2.220961 NMA-30water-NPT-pos-1_07733 FINAL SINGLE POINT ENERGY -248.226117725142 Magnitude (Debye) : 3.95299 C -2.192113 -1.546408 -1.031253 H -2.515748 -2.523383 -0.672984 H -1.285896 -1.316476 -0.419252 H -1.743472 -1.676829 -2.041454 C -3.222873 -0.546981 -0.873658 O -3.120564 0.498503 -0.288331 N -4.439784 -1.020500 -1.203503 H -4.393406 -1.817530 -1.837774 C -5.699067 -0.343420 -1.195013 H -6.486738 -0.877089 -0.623606 H -5.562794 0.705827 -0.905575 H -6.000331 -0.259227 -2.238923 NMA-30water-NPT-pos-1_07734 FINAL SINGLE POINT ENERGY -248.225056022324 Magnitude (Debye) : 3.99960 C -2.188024 -1.548374 -1.034082 H -2.517470 -2.514962 -0.648093 H -1.311650 -1.318081 -0.399365 H -1.734935 -1.718996 -2.041463 C -3.213887 -0.547952 -0.880605 O -3.115235 0.502798 -0.283528 N -4.439896 -1.020063 -1.194798 H -4.398949 -1.804031 -1.850121 C -5.700715 -0.347846 -1.197134 H -6.499598 -0.873787 -0.641212 H -5.552305 0.683375 -0.880755 H -5.971964 -0.284242 -2.258508 NMA-30water-NPT-pos-1_07735 FINAL SINGLE POINT ENERGY -248.223556975388 Magnitude (Debye) : 4.07113 C -2.181526 -1.551599 -1.037082 H -2.522023 -2.506531 -0.625892 H -1.342614 -1.317540 -0.382155 H -1.733771 -1.757851 -2.036603 C -3.207211 -0.549520 -0.887831 O -3.109315 0.508407 -0.277907 N -4.439386 -1.020664 -1.186718 H -4.406670 -1.790185 -1.859318 C -5.702567 -0.351692 -1.199861 H -6.503951 -0.868286 -0.659482 H -5.544124 0.660716 -0.852523 H -5.947522 -0.309137 -2.276983 NMA-30water-NPT-pos-1_07736 FINAL SINGLE POINT ENERGY -248.221217845661 Magnitude (Debye) : 4.16212 C -2.173117 -1.556207 -1.040222 H -2.529596 -2.498127 -0.607020 H -1.373468 -1.313806 -0.366400 H -1.739051 -1.792528 -2.027062 C -3.202962 -0.551111 -0.895033 O -3.102872 0.514846 -0.271745 N -4.438217 -1.022368 -1.179298 H -4.415832 -1.776674 -1.865098 C -5.704467 -0.355019 -1.203447 H -6.501610 -0.862759 -0.677067 H -5.539011 0.640498 -0.822184 H -5.927286 -0.331961 -2.291621 NMA-30water-NPT-pos-1_07737 FINAL SINGLE POINT ENERGY -248.218135055922 Magnitude (Debye) : 4.26500 C -2.163486 -1.562196 -1.043369 H -2.540076 -2.489820 -0.591956 H -1.398712 -1.305981 -0.350319 H -1.748855 -1.822723 -2.014819 C -3.201102 -0.552211 -0.901889 O -3.095981 0.521622 -0.265338 N -4.436409 -1.025138 -1.172535 H -4.425546 -1.764936 -1.867876 C -5.706134 -0.357787 -1.208081 H -6.495651 -0.859979 -0.692041 H -5.537544 0.624404 -0.791295 H -5.911529 -0.350827 -2.300535 NMA-30water-NPT-pos-1_07738 FINAL SINGLE POINT ENERGY -248.215029673900 Magnitude (Debye) : 4.37065 C -2.153334 -1.569399 -1.046222 H -2.553019 -2.481739 -0.580933 H -1.414461 -1.293792 -0.332880 H -1.760513 -1.848746 -2.003330 C -3.201439 -0.552407 -0.908093 O -3.088710 0.528280 -0.258982 N -4.434022 -1.028859 -1.166402 H -4.434858 -1.756792 -1.868522 C -5.707220 -0.359871 -1.213777 H -6.489408 -0.862645 -0.702505 H -5.540178 0.612721 -0.761733 H -5.900536 -0.364087 -2.303208 NMA-30water-NPT-pos-1_07739 FINAL SINGLE POINT ENERGY -248.212559452938 Magnitude (Debye) : 4.46976 C -2.143218 -1.577473 -1.048286 H -2.567655 -2.474081 -0.573892 H -1.419706 -1.278048 -0.315035 H -1.771147 -1.871338 -1.996608 C -3.203639 -0.551415 -0.913370 O -3.081117 0.534427 -0.252944 N -4.431149 -1.033367 -1.160879 H -4.442850 -1.753877 -1.867896 C -5.707436 -0.361144 -1.220302 H -6.485038 -0.872461 -0.707452 H -5.547220 0.604530 -0.735589 H -5.894579 -0.370493 -2.300678 NMA-30water-NPT-pos-1_07740 FINAL SINGLE POINT ENERGY -248.210976990210 Magnitude (Debye) : 4.55403 C -2.133484 -1.585957 -1.049022 H -2.582962 -2.467132 -0.570500 H -1.416074 -1.260673 -0.299731 H -1.778463 -1.891172 -1.997601 C -3.207251 -0.549079 -0.917488 O -3.073256 0.539751 -0.247456 N -4.427914 -1.038498 -1.155984 H -4.448703 -1.757093 -1.866342 C -5.706655 -0.361587 -1.227164 H -6.482455 -0.889418 -0.707432 H -5.558749 0.598341 -0.714841 H -5.893887 -0.369307 -2.295367 NMA-30water-NPT-pos-1_07741 FINAL SINGLE POINT ENERGY -248.210136106963 Magnitude (Debye) : 4.61682 C -2.124299 -1.594378 -1.048081 H -2.597767 -2.461286 -0.570207 H -1.406466 -1.244208 -0.290649 H -1.781444 -1.908246 -2.006546 C -3.211748 -0.545359 -0.920267 O -3.065183 0.544018 -0.242701 N -4.424465 -1.044109 -1.151795 H -4.451746 -1.766312 -1.863417 C -5.704928 -0.361338 -1.233708 H -6.479531 -0.911804 -0.704483 H -5.574518 0.592787 -0.700956 H -5.898571 -0.360339 -2.290476 NMA-30water-NPT-pos-1_07742 FINAL SINGLE POINT ENERGY -248.210027251868 Magnitude (Debye) : 4.65342 C -2.115726 -1.602350 -1.045458 H -2.610885 -2.457030 -0.572317 H -1.393702 -1.231124 -0.290745 H -1.780462 -1.921669 -2.020593 C -3.216574 -0.540320 -0.921581 O -3.056974 0.547074 -0.238817 N -4.420973 -1.050080 -1.148435 H -4.451491 -1.780503 -1.858053 C -5.702427 -0.360673 -1.239311 H -6.473394 -0.936931 -0.701367 H -5.593915 0.587143 -0.694572 H -5.908507 -0.343901 -2.288882 NMA-30water-NPT-pos-1_07743 FINAL SINGLE POINT ENERGY -248.210756384845 Magnitude (Debye) : 4.66115 C -2.107825 -1.609604 -1.041458 H -2.621232 -2.454892 -0.576066 H -1.379733 -1.223279 -0.301357 H -1.776758 -1.930048 -2.035091 C -3.221208 -0.534120 -0.921361 O -3.048732 0.548842 -0.235897 N -4.417619 -1.056293 -1.146039 H -4.447697 -1.798166 -1.849028 C -5.699380 -0.359948 -1.243591 H -6.461796 -0.962046 -0.700682 H -5.616015 0.581569 -0.695333 H -5.923145 -0.320760 -2.291847 NMA-30water-NPT-pos-1_07744 FINAL SINGLE POINT ENERGY -248.212232088243 Magnitude (Debye) : 4.63937 C -2.100714 -1.615973 -1.036559 H -2.627903 -2.455353 -0.580688 H -1.365293 -1.221593 -0.321901 H -1.771795 -1.932135 -2.045485 C -3.225204 -0.527008 -0.919599 O -3.040585 0.549318 -0.233987 N -4.414576 -1.062604 -1.144713 H -4.440398 -1.817844 -1.835483 C -5.696035 -0.359529 -1.246521 H -6.443908 -0.984989 -0.704248 H -5.639678 0.577065 -0.701926 H -5.941355 -0.292124 -2.298311 NMA-30water-NPT-pos-1_07745 FINAL SINGLE POINT ENERGY -248.214061616824 Magnitude (Debye) : 4.59003 C -2.094603 -1.621373 -1.031281 H -2.630204 -2.458744 -0.585467 H -1.349813 -1.225917 -0.349957 H -1.766824 -1.927278 -2.048704 C -3.228220 -0.519322 -0.916342 O -3.032665 0.548574 -0.233099 N -4.411964 -1.068816 -1.144502 H -4.429901 -1.838505 -1.817249 C -5.692614 -0.359716 -1.248395 H -6.420547 -1.004566 -0.712820 H -5.663667 0.575095 -0.712351 H -5.961446 -0.259663 -2.305355 NMA-30water-NPT-pos-1_07746 FINAL SINGLE POINT ENERGY -248.215643188058 Magnitude (Debye) : 4.51741 C -2.089779 -1.625775 -1.026084 H -2.627648 -2.465170 -0.589786 H -1.331595 -1.235115 -0.381713 H -1.762704 -1.915613 -2.043835 C -3.230019 -0.511484 -0.911699 O -3.025081 0.546748 -0.233200 N -4.409814 -1.074673 -1.145373 H -4.416726 -1.859713 -1.794904 C -5.689263 -0.360664 -1.249682 H -6.394051 -1.020715 -0.726009 H -5.686753 0.576903 -0.724393 H -5.981407 -0.225429 -2.309518 NMA-30water-NPT-pos-1_07747 FINAL SINGLE POINT ENERGY -248.216575533116 Magnitude (Debye) : 4.42864 C -2.086554 -1.629163 -1.021273 H -2.619957 -2.474494 -0.593150 H -1.308512 -1.247503 -0.412872 H -1.759838 -1.898052 -2.032319 C -3.230471 -0.504002 -0.905828 O -3.017896 0.544052 -0.234220 N -4.408051 -1.079872 -1.147225 H -4.401537 -1.881566 -1.769575 C -5.686026 -0.362329 -1.250854 H -6.367930 -1.034470 -0.742395 H -5.707770 0.582740 -0.736144 H -5.999263 -0.191656 -2.308107 NMA-30water-NPT-pos-1_07748 FINAL SINGLE POINT ENERGY -248.216897319530 Magnitude (Debye) : 4.33312 C -2.085150 -1.631482 -1.016904 H -2.607076 -2.486375 -0.595214 H -1.279338 -1.261625 -0.439951 H -1.758182 -1.876129 -2.017748 C -3.229537 -0.497458 -0.898944 O -3.011125 0.540759 -0.236039 N -4.406510 -1.084100 -1.149921 H -4.385079 -1.904376 -1.742539 C -5.682853 -0.364473 -1.252269 H -6.346203 -1.047606 -0.759912 H -5.725623 0.591425 -0.746311 H -6.013391 -0.160486 -2.299996 NMA-30water-NPT-pos-1_07749 FINAL SINGLE POINT ENERGY -248.216924471950 Magnitude (Debye) : 4.24086 C -2.085583 -1.632601 -1.012756 H -2.589175 -2.500318 -0.595811 H -1.245147 -1.276954 -0.461318 H -1.757368 -1.851684 -2.005094 C -3.227261 -0.492477 -0.891299 O -3.004739 0.537201 -0.238495 N -4.404964 -1.087087 -1.153323 H -4.368142 -1.928191 -1.714792 C -5.679665 -0.366764 -1.254087 H -6.332367 -1.061831 -0.776530 H -5.739294 0.600567 -0.754149 H -6.022739 -0.133701 -2.285887 NMA-30water-NPT-pos-1_07750 FINAL SINGLE POINT ENERGY -248.217011635438 Magnitude (Debye) : 4.16043 C -2.087605 -1.632358 -1.008459 H -2.566652 -2.515718 -0.595004 H -1.209583 -1.293903 -0.477221 H -1.757058 -1.826375 -1.999123 C -3.223743 -0.489692 -0.883170 O -2.998678 0.533742 -0.241394 N -4.403158 -1.088658 -1.157320 H -4.351554 -1.952372 -1.686767 C -5.676419 -0.368939 -1.256243 H -6.328248 -1.077722 -0.791064 H -5.747908 0.607330 -0.759165 H -6.026941 -0.112516 -2.268228 NMA-30water-NPT-pos-1_07751 FINAL SINGLE POINT ENERGY -248.217499954449 Magnitude (Debye) : 4.09793 C -2.090762 -1.630651 -1.003728 H -2.540127 -2.531863 -0.593135 H -1.177645 -1.313161 -0.488910 H -1.757469 -1.801244 -2.002338 C -3.219125 -0.489671 -0.874825 O -2.992872 0.530742 -0.244530 N -4.400853 -1.088752 -1.161834 H -4.336189 -1.975526 -1.658378 C -5.673156 -0.370936 -1.258463 H -6.333402 -1.094091 -0.803581 H -5.750836 0.609274 -0.760851 H -6.026326 -0.097449 -2.250814 NMA-30water-NPT-pos-1_07752 FINAL SINGLE POINT ENERGY -248.218635752128 Magnitude (Debye) : 4.05807 C -2.094514 -1.627522 -0.998548 H -2.510441 -2.547938 -0.590847 H -1.153941 -1.334956 -0.497679 H -1.759696 -1.776620 -2.013764 C -3.213585 -0.492850 -0.866490 O -2.987268 0.528515 -0.247719 N -4.397861 -1.087416 -1.166813 H -4.322949 -1.995862 -1.629325 C -5.669999 -0.372908 -1.260368 H -6.345480 -1.108373 -0.815115 H -5.747812 0.604957 -0.758589 H -6.021756 -0.088345 -2.238005 NMA-30water-NPT-pos-1_07753 FINAL SINGLE POINT ENERGY -248.220569601786 Magnitude (Debye) : 4.04579 C -2.098361 -1.623166 -0.993169 H -2.478667 -2.563051 -0.589019 H -1.141388 -1.358671 -0.504307 H -1.765429 -1.752414 -2.029588 C -3.207324 -0.499456 -0.858314 O -2.981848 0.527282 -0.250830 N -4.394078 -1.084767 -1.172212 H -4.312680 -2.011796 -1.599454 C -5.667114 -0.375131 -1.261627 H -6.361247 -1.117732 -0.826983 H -5.738993 0.594180 -0.751729 H -6.014236 -0.084600 -2.233504 NMA-30water-NPT-pos-1_07754 FINAL SINGLE POINT ENERGY -248.223420173302 Magnitude (Debye) : 4.06634 C -2.101947 -1.617901 -0.987978 H -2.446127 -2.576328 -0.588638 H -1.140569 -1.382807 -0.508847 H -1.776282 -1.728504 -2.045014 C -3.200557 -0.509450 -0.850340 O -2.976627 0.527133 -0.253808 N -4.389480 -1.080951 -1.177979 H -4.306062 -2.022508 -1.568967 C -5.664671 -0.377882 -1.262100 H -6.377578 -1.120119 -0.840183 H -5.724950 0.577922 -0.739740 H -6.004399 -0.085530 -2.238979 NMA-30water-NPT-pos-1_07755 FINAL SINGLE POINT ENERGY -248.226591081336 Magnitude (Debye) : 4.12330 C -2.105104 -1.612112 -0.983366 H -2.414377 -2.587064 -0.590640 H -1.149577 -1.405164 -0.510598 H -1.793204 -1.704926 -2.055975 C -3.193495 -0.522506 -0.842498 O -2.971636 0.528011 -0.256682 N -4.384100 -1.076115 -1.184048 H -4.303519 -2.028263 -1.538465 C -5.662787 -0.381334 -1.261907 H -6.392120 -1.114877 -0.855080 H -5.706580 0.558019 -0.722402 H -5.992197 -0.090640 -2.253278 NMA-30water-NPT-pos-1_07756 FINAL SINGLE POINT ENERGY -248.229055712518 Magnitude (Debye) : 4.21566 C -2.107843 -1.606210 -0.979646 H -2.385131 -2.594893 -0.595761 H -1.164345 -1.423191 -0.508237 H -1.816188 -1.681899 -2.060070 C -3.186343 -0.538028 -0.834622 O -2.966902 0.529722 -0.259540 N -4.378004 -1.070391 -1.190341 H -4.305183 -2.030397 -1.508829 C -5.661478 -0.385505 -1.261372 H -6.403643 -1.102935 -0.871330 H -5.684989 0.536613 -0.699989 H -5.977050 -0.099566 -2.272846 NMA-30water-NPT-pos-1_07757 FINAL SINGLE POINT ENERGY -248.229996352836 Magnitude (Debye) : 4.33633 C -2.110287 -1.600586 -0.977003 H -2.360116 -2.599918 -0.604421 H -1.179685 -1.434458 -0.500227 H -1.844237 -1.659759 -2.056923 C -3.179302 -0.555217 -0.826483 O -2.962435 0.531973 -0.262511 N -4.371277 -1.063915 -1.196776 H -4.310928 -2.030909 -1.481007 C -5.660611 -0.390232 -1.260899 H -6.412197 -1.086698 -0.887928 H -5.661381 0.515501 -0.673470 H -5.958319 -0.111809 -2.293047 NMA-30water-NPT-pos-1_07758 FINAL SINGLE POINT ENERGY -248.229240282230 Magnitude (Debye) : 4.47255 C -2.112521 -1.595578 -0.975430 H -2.340862 -2.602719 -0.616667 H -1.191145 -1.437190 -0.485588 H -1.875462 -1.638873 -2.048233 C -3.172587 -0.573145 -0.817838 O -2.958223 0.534424 -0.265721 N -4.364015 -1.056868 -1.203283 H -4.320434 -2.031724 -1.455768 C -5.659900 -0.395187 -1.260824 H -6.419003 -1.069666 -0.903398 H -5.637005 0.495647 -0.644602 H -5.935753 -0.126495 -2.309605 NMA-30water-NPT-pos-1_07759 FINAL SINGLE POINT ENERGY -248.227036723016 Magnitude (Debye) : 4.60807 C -2.114450 -1.591445 -0.974680 H -2.328464 -2.604227 -0.632173 H -1.196972 -1.430681 -0.464800 H -1.907317 -1.619529 -2.037521 C -3.166426 -0.590847 -0.808461 O -2.954242 0.536731 -0.269277 N -4.356326 -1.049515 -1.209817 H -4.333228 -2.033867 -1.433525 C -5.658943 -0.399956 -1.261326 H -6.425894 -1.055669 -0.916152 H -5.613150 0.477122 -0.615801 H -5.909713 -0.142318 -2.319603 NMA-30water-NPT-pos-1_07760 FINAL SINGLE POINT ENERGY -248.223742209019 Magnitude (Debye) : 4.72607 C -2.115750 -1.588368 -0.974288 H -2.323420 -2.605488 -0.650314 H -1.198716 -1.415445 -0.440163 H -1.936988 -1.601839 -2.029339 C -3.161058 -0.607394 -0.798172 O -2.950462 0.538587 -0.273247 N -4.348331 -1.042226 -1.216352 H -4.348659 -2.037021 -1.414333 C -5.657339 -0.404159 -1.262374 H -6.434262 -1.047785 -0.925015 H -5.591140 0.459493 -0.589736 H -5.881206 -0.157606 -2.321993 NMA-30water-NPT-pos-1_07761 FINAL SINGLE POINT ENERGY -248.220141883326 Magnitude (Debye) : 4.81249 C -2.115969 -1.586464 -0.973741 H -2.325566 -2.607412 -0.670294 H -1.199979 -1.393058 -0.415202 H -1.961927 -1.585672 -2.027694 C -3.156718 -0.621967 -0.786865 O -2.946864 0.539742 -0.277655 N -4.340182 -1.035434 -1.222878 H -4.365857 -2.039781 -1.398054 C -5.654814 -0.407580 -1.263731 H -6.443933 -1.047359 -0.929713 H -5.572286 0.442372 -0.568778 H -5.851813 -0.170476 -2.317741 NMA-30water-NPT-pos-1_07762 FINAL SINGLE POINT ENERGY -248.217005277315 Magnitude (Debye) : 4.85869 C -2.114699 -1.585808 -0.972708 H -2.334124 -2.610541 -0.691295 H -1.204425 -1.365798 -0.393550 H -1.980306 -1.570710 -2.034138 C -3.153617 -0.633913 -0.774518 O -2.943456 0.540019 -0.282485 N -4.332069 -1.029574 -1.229387 H -4.383736 -2.040440 -1.384555 C -5.651301 -0.410226 -1.265005 H -6.452840 -1.053772 -0.930981 H -5.557771 0.425856 -0.554519 H -5.823514 -0.179011 -2.309606 NMA-30water-NPT-pos-1_07763 FINAL SINGLE POINT ENERGY -248.214899866070 Magnitude (Debye) : 4.86247 C -2.111710 -1.586427 -0.971174 H -2.347811 -2.614885 -0.712599 H -1.214316 -1.336219 -0.377973 H -1.991166 -1.556587 -2.046831 C -3.151904 -0.642797 -0.761209 O -2.940266 0.539318 -0.287689 N -4.324205 -1.024998 -1.235864 H -4.401074 -2.037842 -1.373826 C -5.646916 -0.412279 -1.265760 H -6.457782 -1.065080 -0.930236 H -5.548519 0.410729 -0.547463 H -5.798402 -0.181513 -2.301406 NMA-30water-NPT-pos-1_07764 FINAL SINGLE POINT ENERGY -248.214186890171 Magnitude (Debye) : 4.82708 C -2.107027 -1.588302 -0.969400 H -2.364959 -2.619891 -0.733614 H -1.229865 -1.306761 -0.369797 H -1.994256 -1.543037 -2.061407 C -3.151637 -0.648421 -0.747120 O -2.937329 0.537622 -0.293196 N -4.316803 -1.021918 -1.242283 H -4.416650 -2.031952 -1.365996 C -5.641852 -0.414000 -1.265671 H -6.455685 -1.078983 -0.929053 H -5.545067 0.398452 -0.546951 H -5.778311 -0.176818 -2.296650 NMA-30water-NPT-pos-1_07765 FINAL SINGLE POINT ENERGY -248.214767986370 Magnitude (Debye) : 4.75906 C -2.100938 -1.591354 -0.967776 H -2.383655 -2.624602 -0.753837 H -1.249159 -1.279417 -0.368701 H -1.989785 -1.529953 -2.072889 C -3.152765 -0.650836 -0.732527 O -2.934667 0.534994 -0.298910 N -4.310034 -1.020376 -1.248599 H -4.429387 -2.024017 -1.361284 C -5.636287 -0.415626 -1.264667 H -6.444593 -1.093591 -0.928755 H -5.547501 0.390912 -0.551333 H -5.764493 -0.164646 -2.296938 NMA-30water-NPT-pos-1_07766 FINAL SINGLE POINT ENERGY -248.216123024194 Magnitude (Debye) : 4.66625 C -2.093946 -1.595454 -0.966685 H -2.401910 -2.627975 -0.772770 H -1.268523 -1.255509 -0.372808 H -1.978262 -1.517357 -2.077339 C -3.155134 -0.650331 -0.717794 O -2.932277 0.531578 -0.304714 N -4.304008 -1.020249 -1.254751 H -4.438465 -2.016307 -1.359929 C -5.630327 -0.417286 -1.262976 H -6.424172 -1.107835 -0.930162 H -5.555485 0.389917 -0.558453 H -5.757473 -0.145786 -2.301133 NMA-30water-NPT-pos-1_07767 FINAL SINGLE POINT ENERGY -248.217739224128 Magnitude (Debye) : 4.55657 C -2.086669 -1.600425 -0.966406 H -2.417861 -2.629261 -0.789876 H -1.283409 -1.235677 -0.379182 H -1.960411 -1.505323 -2.072777 C -3.158516 -0.647406 -0.703355 O -2.930131 0.527601 -0.310469 N -4.298769 -1.021302 -1.260664 H -4.443354 -2.011416 -1.362098 C -5.623975 -0.418943 -1.261025 H -6.395818 -1.121628 -0.933487 H -5.568373 0.396458 -0.566361 H -5.757107 -0.121993 -2.305977 NMA-30water-NPT-pos-1_07768 FINAL SINGLE POINT ENERGY -248.219181089199 Magnitude (Debye) : 4.43869 C -2.079684 -1.606028 -0.967022 H -2.429981 -2.628333 -0.804570 H -1.289845 -1.220237 -0.384793 H -1.937082 -1.493891 -2.059539 C -3.162644 -0.642737 -0.689691 O -2.928182 0.523373 -0.316013 N -4.294309 -1.023264 -1.266261 H -4.443751 -2.011269 -1.367803 C -5.617153 -0.420366 -1.259257 H -6.362426 -1.135810 -0.938342 H -5.585308 0.410000 -0.573980 H -5.762745 -0.095604 -2.307630 NMA-30water-NPT-pos-1_07769 FINAL SINGLE POINT ENERGY -248.220015730278 Magnitude (Debye) : 4.32190 C -2.073381 -1.611933 -0.968342 H -2.437239 -2.625847 -0.816270 H -1.286004 -1.209823 -0.387662 H -1.909148 -1.482979 -2.040255 C -3.167239 -0.637125 -0.677300 O -2.926379 0.519275 -0.321167 N -4.290584 -1.025908 -1.271474 H -4.439478 -2.016240 -1.376840 C -5.609754 -0.421181 -1.257987 H -6.327782 -1.151788 -0.943912 H -5.605249 0.428265 -0.581285 H -5.773413 -0.069083 -2.303105 NMA-30water-NPT-pos-1_07770 FINAL SINGLE POINT ENERGY -248.219922462022 Magnitude (Debye) : 4.21587 C -2.067895 -1.617716 -0.969898 H -2.439182 -2.623188 -0.824478 H -1.272923 -1.205808 -0.387458 H -1.877387 -1.472345 -2.019371 C -3.172036 -0.631432 -0.666666 O -2.924671 0.515727 -0.325749 N -4.287526 -1.029094 -1.276255 H -4.430462 -2.024935 -1.388788 C -5.601744 -0.420988 -1.257349 H -6.295556 -1.170779 -0.949310 H -5.626946 0.447750 -0.588878 H -5.787989 -0.044629 -2.291101 NMA-30water-NPT-pos-1_07771 FINAL SINGLE POINT ENERGY -248.219010146252 Magnitude (Debye) : 4.12928 C -2.063158 -1.622922 -0.971081 H -2.435888 -2.622151 -0.828902 H -1.253860 -1.210046 -0.385116 H -1.842481 -1.461659 -2.001906 C -3.176793 -0.626494 -0.658224 O -2.923029 0.513149 -0.329593 N -4.285060 -1.032749 -1.280579 H -4.416836 -2.034789 -1.403081 C -5.593251 -0.419540 -1.257288 H -6.268239 -1.192816 -0.954023 H -5.648961 0.464701 -0.597276 H -5.805368 -0.023897 -2.272286 NMA-30water-NPT-pos-1_07772 FINAL SINGLE POINT ENERGY -248.217792344905 Magnitude (Debye) : 4.06876 C -2.059003 -1.627154 -0.971382 H -2.427783 -2.624379 -0.829580 H -1.232877 -1.224129 -0.381931 H -1.805241 -1.450761 -1.991492 C -3.181297 -0.623028 -0.652328 O -2.921453 0.511890 -0.332566 N -4.283100 -1.036818 -1.284449 H -4.399080 -2.043111 -1.419126 C -5.584597 -0.416862 -1.257606 H -6.246609 -1.216173 -0.958144 H -5.669763 0.476064 -0.606355 H -5.824610 -0.007834 -2.249185 NMA-30water-NPT-pos-1_07773 FINAL SINGLE POINT ENERGY -248.216839421511 Magnitude (Debye) : 4.03855 C -2.055237 -1.630151 -0.970583 H -2.415396 -2.630731 -0.826972 H -1.213562 -1.248725 -0.378792 H -1.767011 -1.439982 -1.988669 C -3.185342 -0.621530 -0.649220 O -2.919969 0.512173 -0.334593 N -4.281542 -1.041211 -1.287874 H -4.378064 -2.048009 -1.436441 C -5.576212 -0.413262 -1.258019 H -6.230073 -1.237726 -0.962223 H -5.687860 0.480098 -0.615130 H -5.845024 0.003344 -2.225716 NMA-30water-NPT-pos-1_07774 FINAL SINGLE POINT ENERGY -248.216205748499 Magnitude (Debye) : 4.04185 C -2.051682 -1.631828 -0.968788 H -2.399197 -2.640857 -0.821974 H -1.198269 -1.283291 -0.375811 H -1.729838 -1.430229 -1.990826 C -3.188713 -0.622210 -0.649011 O -2.918629 0.514037 -0.335658 N -4.280262 -1.045773 -1.290868 H -4.354973 -2.048905 -1.454766 C -5.568512 -0.409233 -1.258257 H -6.217494 -1.254035 -0.966885 H -5.701935 0.476616 -0.621831 H -5.866108 0.009974 -2.206272 NMA-30water-NPT-pos-1_07775 FINAL SINGLE POINT ENERGY -248.215894305175 Magnitude (Debye) : 4.08085 C -2.048210 -1.632284 -0.966299 H -2.379628 -2.653236 -0.815826 H -1.187814 -1.326108 -0.372262 H -1.696172 -1.422701 -1.993766 C -3.191161 -0.624974 -0.651681 O -2.917495 0.517329 -0.335804 N -4.279118 -1.050287 -1.293429 H -4.331160 -2.046599 -1.474129 C -5.561811 -0.405314 -1.258169 H -6.207910 -1.262439 -0.972488 H -5.710966 0.466904 -0.624211 H -5.887306 0.012560 -2.194422 NMA-30water-NPT-pos-1_07776 FINAL SINGLE POINT ENERGY -248.215932833933 Magnitude (Debye) : 4.15587 C -2.044765 -1.631766 -0.963460 H -2.357294 -2.665673 -0.809945 H -1.181552 -1.374554 -0.366735 H -1.668254 -1.418463 -1.993559 C -3.192408 -0.629463 -0.657078 O -2.916631 0.521731 -0.335124 N -4.277962 -1.054502 -1.295549 H -4.307966 -2.042856 -1.494821 C -5.556294 -0.401961 -1.257799 H -6.200925 -1.261736 -0.978971 H -5.714299 0.453296 -0.620040 H -5.907653 0.011366 -2.191686 NMA-30water-NPT-pos-1_07777 FINAL SINGLE POINT ENERGY -248.216364993419 Magnitude (Debye) : 4.26374 C -2.041351 -1.630602 -0.960545 H -2.333182 -2.676013 -0.805727 H -1.177857 -1.425538 -0.357509 H -1.647587 -1.418120 -1.987693 C -3.192170 -0.635129 -0.664948 O -2.916102 0.526817 -0.333744 N -4.276672 -1.058199 -1.297217 H -4.286570 -2.039598 -1.517267 C -5.552034 -0.399453 -1.257375 H -6.196824 -1.252431 -0.985825 H -5.711626 0.438421 -0.607733 H -5.925584 0.006312 -2.197087 NMA-30water-NPT-pos-1_07778 FINAL SINGLE POINT ENERGY -248.217013360654 Magnitude (Debye) : 4.39652 C -2.037976 -1.629127 -0.957684 H -2.308761 -2.682773 -0.804375 H -1.175042 -1.475973 -0.343185 H -1.634627 -1.421675 -1.975535 C -3.190184 -0.641328 -0.674952 O -2.915964 0.532116 -0.331805 N -4.275160 -1.061257 -1.298447 H -4.267926 -2.037957 -1.541789 C -5.549013 -0.397843 -1.257204 H -6.196531 -1.236640 -0.992170 H -5.702854 0.424270 -0.587018 H -5.939120 -0.002736 -2.207758 NMA-30water-NPT-pos-1_07779 FINAL SINGLE POINT ENERGY -248.217517225419 Magnitude (Debye) : 4.54150 C -2.034599 -1.627633 -0.954815 H -2.285922 -2.685501 -0.806764 H -1.172363 -1.523113 -0.323362 H -1.628644 -1.428515 -1.958416 C -3.186255 -0.647405 -0.686702 O -2.916269 0.537168 -0.329450 N -4.273392 -1.063700 -1.299285 H -4.252778 -2.037684 -1.568356 C -5.547138 -0.396970 -1.257535 H -6.201377 -1.217628 -0.996899 H -5.688002 0.411500 -0.559361 H -5.946354 -0.015546 -2.220149 NMA-30water-NPT-pos-1_07780 FINAL SINGLE POINT ENERGY -248.217525717901 Magnitude (Debye) : 4.68273 C -2.031114 -1.626355 -0.951674 H -2.266797 -2.684844 -0.813362 H -1.170485 -1.564643 -0.298979 H -1.627738 -1.437488 -1.939479 C -3.180290 -0.652755 -0.699789 O -2.917063 0.541563 -0.326813 N -4.271390 -1.065677 -1.299819 H -4.241698 -2.037298 -1.596494 C -5.546271 -0.396556 -1.258453 H -6.212586 -1.198927 -0.998940 H -5.667222 0.399433 -0.527844 H -5.945934 -0.031272 -2.231162 NMA-30water-NPT-pos-1_07781 FINAL SINGLE POINT ENERGY -248.217270517220 Magnitude (Debye) : 4.80323 C -2.027386 -1.625483 -0.947868 H -2.253490 -2.682308 -0.824216 H -1.171075 -1.598646 -0.272045 H -1.629115 -1.447101 -1.923086 C -3.172329 -0.656857 -0.713809 O -2.918388 0.544959 -0.324019 N -4.269227 -1.067407 -1.300168 H -4.235069 -2.034848 -1.625405 C -5.546272 -0.396358 -1.259852 H -6.230498 -1.183163 -0.997606 H -5.640971 0.386709 -0.496471 H -5.937387 -0.048445 -2.238899 NMA-30water-NPT-pos-1_07782 FINAL SINGLE POINT ENERGY -248.217435293704 Magnitude (Debye) : 4.88860 C -2.023303 -1.625161 -0.943027 H -2.247795 -2.679767 -0.839005 H -1.175897 -1.623642 -0.244950 H -1.629745 -1.455880 -1.913448 C -3.162542 -0.659298 -0.728389 O -2.920273 0.547090 -0.321182 N -4.267006 -1.069101 -1.300447 H -4.233014 -2.028800 -1.654218 C -5.547029 -0.396296 -1.261456 H -6.253908 -1.171183 -0.992880 H -5.610138 0.372134 -0.469216 H -5.921215 -0.065136 -2.242984 NMA-30water-NPT-pos-1_07783 FINAL SINGLE POINT ENERGY -248.218566362305 Magnitude (Debye) : 4.93011 C -2.018782 -1.625486 -0.937004 H -2.250906 -2.678763 -0.857143 H -1.185985 -1.638715 -0.219754 H -1.627304 -1.462793 -1.912667 C -3.151212 -0.659786 -0.743205 O -2.922721 0.547767 -0.318408 N -4.264825 -1.070907 -1.300746 H -4.235335 -2.018637 -1.682259 C -5.548451 -0.396487 -1.262880 H -6.280039 -1.162063 -0.985468 H -5.576046 0.355298 -0.449197 H -5.898797 -0.079184 -2.244530 NMA-30water-NPT-pos-1_07784 FINAL SINGLE POINT ENERGY -248.220501289655 Magnitude (Debye) : 4.92635 C -2.013770 -1.626515 -0.930008 H -2.263190 -2.679809 -0.877869 H -1.201189 -1.643654 -0.197670 H -1.620845 -1.467525 -1.919393 C -3.138702 -0.658155 -0.757996 O -2.925695 0.546877 -0.315788 N -4.262742 -1.072880 -1.301102 H -4.241493 -2.005061 -1.709231 C -5.550423 -0.397183 -1.263713 H -6.305266 -1.153924 -0.976572 H -5.540310 0.336859 -0.438151 H -5.872104 -0.088483 -2.245700 NMA-30water-NPT-pos-1_07785 FINAL SINGLE POINT ENERGY -248.222643563520 Magnitude (Debye) : 4.88227 C -2.008281 -1.628283 -0.922570 H -2.284053 -2.682034 -0.900254 H -1.220075 -1.638992 -0.178774 H -1.610682 -1.470390 -1.929334 C -3.125422 -0.654378 -0.772567 O -2.929124 0.544383 -0.313396 N -4.260750 -1.074986 -1.301500 H -4.250644 -1.989771 -1.735252 C -5.552764 -0.398665 -1.263642 H -6.326120 -1.144931 -0.967544 H -5.504635 0.318560 -0.436195 H -5.843238 -0.091335 -2.248806 NMA-30water-NPT-pos-1_07786 FINAL SINGLE POINT ENERGY -248.224490901583 Magnitude (Debye) : 4.80607 C -2.002440 -1.630813 -0.915393 H -2.311972 -2.683390 -0.923146 H -1.240161 -1.625930 -0.161996 H -1.597704 -1.472029 -1.937175 C -3.111797 -0.648572 -0.786788 O -2.932903 0.540326 -0.311278 N -4.258778 -1.077145 -1.301884 H -4.261746 -1.974879 -1.760708 C -5.555236 -0.401146 -1.262568 H -6.340117 -1.133978 -0.959575 H -5.470592 0.303018 -0.441884 H -5.813958 -0.086832 -2.255086 NMA-30water-NPT-pos-1_07787 FINAL SINGLE POINT ENERGY -248.225998604217 Magnitude (Debye) : 4.70592 C -1.996490 -1.634104 -0.909165 H -2.344712 -2.681380 -0.945147 H -1.258551 -1.606138 -0.145515 H -1.582712 -1.473136 -1.938434 C -3.098243 -0.640993 -0.800595 O -2.936913 0.534831 -0.309449 N -4.256721 -1.079283 -1.302199 H -4.273661 -1.962110 -1.785933 C -5.557559 -0.404695 -1.260671 H -6.346255 -1.121019 -0.953467 H -5.439471 0.293272 -0.452639 H -5.785446 -0.075113 -2.263821 NMA-30water-NPT-pos-1_07788 FINAL SINGLE POINT ENERGY -248.227185531003 Magnitude (Debye) : 4.58804 C -1.990712 -1.638094 -0.904408 H -2.379692 -2.673945 -0.964690 H -1.272972 -1.581538 -0.127673 H -1.566071 -1.474302 -1.930499 C -3.085157 -0.632028 -0.813977 O -2.941039 0.528099 -0.307888 N -4.254468 -1.081388 -1.302425 H -4.285249 -1.952123 -1.810836 C -5.559412 -0.409185 -1.258354 H -6.345232 -1.107154 -0.949474 H -5.412239 0.292014 -0.465605 H -5.758441 -0.057355 -2.272445 NMA-30water-NPT-pos-1_07789 FINAL SINGLE POINT ENERGY -248.227989969802 Magnitude (Debye) : 4.45736 C -1.985332 -1.642635 -0.901349 H -2.414407 -2.660173 -0.980237 H -1.282781 -1.554179 -0.108047 H -1.547573 -1.475952 -1.912992 C -3.072904 -0.622169 -0.826977 O -2.945185 0.520406 -0.306540 N -4.251943 -1.083523 -1.302596 H -4.295420 -1.944357 -1.834730 C -5.560421 -0.414256 -1.256080 H -6.339379 -1.094503 -0.947243 H -5.389696 0.300613 -0.478734 H -5.733559 -0.035459 -2.277617 NMA-30water-NPT-pos-1_07790 FINAL SINGLE POINT ENERGY -248.228062429663 Magnitude (Debye) : 4.31964 C -1.980467 -1.647470 -0.899870 H -2.446814 -2.640661 -0.990501 H -1.289261 -1.526232 -0.087941 H -1.526419 -1.478331 -1.887759 C -3.061808 -0.611979 -0.839678 O -2.949278 0.512087 -0.305321 N -4.249120 -1.085791 -1.302792 H -4.303201 -1.937482 -1.856522 C -5.560166 -0.419349 -1.254204 H -6.332130 -1.085754 -0.945915 H -5.372684 0.318408 -0.491498 H -5.711524 -0.011619 -2.276497 NMA-30water-NPT-pos-1_07791 FINAL SINGLE POINT ENERGY -248.227264485270 Magnitude (Debye) : 4.18272 C -1.976149 -1.652241 -0.899571 H -2.475605 -2.617522 -0.994641 H -1.294925 -1.499950 -0.069793 H -1.501280 -1.481511 -1.858529 C -3.052141 -0.602058 -0.852193 O -2.953272 0.503517 -0.304125 N -4.246028 -1.088282 -1.303108 H -4.307805 -1.930151 -1.875148 C -5.558266 -0.423822 -1.252885 H -6.326871 -1.083249 -0.944512 H -5.362139 0.342742 -0.504687 H -5.693210 0.012076 -2.267649 NMA-30water-NPT-pos-1_07792 FINAL SINGLE POINT ENERGY -248.226003211440 Magnitude (Debye) : 4.05595 C -1.972382 -1.656520 -0.899925 H -2.500273 -2.594017 -0.992363 H -1.302382 -1.477469 -0.055985 H -1.470596 -1.485504 -1.830011 C -3.044102 -0.592992 -0.864654 O -2.957135 0.495081 -0.302837 N -4.242731 -1.091024 -1.303619 H -4.308697 -1.921655 -1.890020 C -5.554503 -0.427137 -1.252075 H -6.325420 -1.087824 -0.942515 H -5.358879 0.369768 -0.519508 H -5.679555 0.033940 -2.251455 NMA-30water-NPT-pos-1_07793 FINAL SINGLE POINT ENERGY -248.224842781524 Magnitude (Debye) : 3.94849 C -1.969154 -1.659869 -0.900489 H -2.520922 -2.573823 -0.983897 H -1.313411 -1.460501 -0.047807 H -1.433272 -1.490490 -1.806288 C -3.037807 -0.585310 -0.877184 O -2.960843 0.487140 -0.301346 N -4.239291 -1.093961 -1.304355 H -4.305637 -1.912237 -1.901274 C -5.548898 -0.429017 -1.251551 H -6.327081 -1.098165 -0.940255 H -5.363265 0.395529 -0.536639 H -5.671420 0.052893 -2.230138 NMA-30water-NPT-pos-1_07794 FINAL SINGLE POINT ENERGY -248.223980553784 Magnitude (Debye) : 3.86807 C -1.966421 -1.661910 -0.901096 H -2.537777 -2.560037 -0.969866 H -1.328496 -1.450051 -0.044912 H -1.389655 -1.497089 -1.789084 C -3.033279 -0.579426 -0.889869 O -2.964362 0.479991 -0.299559 N -4.235746 -1.096949 -1.305292 H -4.298681 -1.903040 -1.909784 C -5.541683 -0.429478 -1.250990 H -6.329097 -1.111270 -0.938762 H -5.374967 0.416857 -0.555688 H -5.669464 0.068524 -2.207424 NMA-30water-NPT-pos-1_07795 FINAL SINGLE POINT ENERGY -248.223267071394 Magnitude (Debye) : 3.82048 C -1.964109 -1.662414 -0.901923 H -2.550595 -2.554246 -0.951135 H -1.346747 -1.446270 -0.045254 H -1.342096 -1.506398 -1.777182 C -3.030454 -0.575603 -0.902733 O -2.967655 0.473835 -0.297420 N -4.232100 -1.099794 -1.306378 H -4.288158 -1.895700 -1.916875 C -5.533193 -0.428754 -1.250080 H -6.328078 -1.123681 -0.939230 H -5.392918 0.431928 -0.575090 H -5.674029 0.080919 -2.187758 NMA-30water-NPT-pos-1_07796 FINAL SINGLE POINT ENERGY -248.222649394846 Magnitude (Debye) : 3.80927 C -1.962152 -1.661361 -0.903384 H -2.558366 -2.556117 -0.928719 H -1.366188 -1.448465 -0.045465 H -1.294508 -1.519664 -1.767471 C -3.029201 -0.573920 -0.915712 O -2.970681 0.468755 -0.294921 N -4.228341 -1.102306 -1.307570 H -4.274615 -1.891654 -1.923810 C -5.523771 -0.427171 -1.248649 H -6.321360 -1.132623 -0.942518 H -5.415450 0.440466 -0.592348 H -5.685021 0.090196 -2.175056 NMA-30water-NPT-pos-1_07797 FINAL SINGLE POINT ENERGY -248.222379286578 Magnitude (Debye) : 3.83508 C -1.960523 -1.658937 -0.905921 H -2.559546 -2.563754 -0.903782 H -1.384461 -1.455352 -0.041806 H -1.251185 -1.537808 -1.756647 C -3.029334 -0.574271 -0.928645 O -2.973409 0.464713 -0.292119 N -4.224455 -1.104362 -1.308879 H -4.258761 -1.891448 -1.931202 C -5.513724 -0.425034 -1.246756 H -6.307775 -1.136672 -0.948882 H -5.440549 0.443590 -0.604537 H -5.701751 0.095945 -2.171351 NMA-30water-NPT-pos-1_07798 FINAL SINGLE POINT ENERGY -248.222569052203 Magnitude (Debye) : 3.89502 C -1.959195 -1.655460 -0.909794 H -2.552681 -2.574515 -0.877661 H -1.399862 -1.465479 -0.031667 H -1.215683 -1.561118 -1.742421 C -3.030636 -0.576382 -0.941278 O -2.975824 0.461569 -0.289122 N -4.220448 -1.105939 -1.310398 H -4.241448 -1.894414 -1.938720 C -5.503313 -0.422528 -1.244709 H -6.287913 -1.136014 -0.957918 H -5.466176 0.443229 -0.609016 H -5.722807 0.097005 -2.176101 NMA-30water-NPT-pos-1_07799 FINAL SINGLE POINT ENERGY -248.222744518218 Magnitude (Debye) : 3.98284 C -1.958089 -1.651291 -0.914928 H -2.537017 -2.585857 -0.851819 H -1.412189 -1.477599 -0.014962 H -1.190119 -1.589174 -1.724022 C -3.032866 -0.579855 -0.953287 O -2.977929 0.459111 -0.286090 N -4.216359 -1.107104 -1.312289 H -4.223670 -1.898980 -1.945286 C -5.492749 -0.419673 -1.242955 H -6.264034 -1.132416 -0.968605 H -5.490509 0.441197 -0.604235 H -5.746111 0.091866 -2.186607 NMA-30water-NPT-pos-1_07800 FINAL SINGLE POINT ENERGY -248.222100513479 Magnitude (Debye) : 4.08953 C -1.957071 -1.646775 -0.920902 H -2.512865 -2.595913 -0.827740 H -1.422744 -1.490708 0.005625 H -1.174823 -1.620932 -1.702289 C -3.035767 -0.584216 -0.964308 O -2.979751 0.457092 -0.283206 N -4.212263 -1.107970 -1.314739 H -4.206530 -1.903399 -1.949645 C -5.482210 -0.416336 -1.241932 H -6.239611 -1.128860 -0.979479 H -5.512040 0.438292 -0.590312 H -5.769214 0.079399 -2.199185 NMA-30water-NPT-pos-1_07801 FINAL SINGLE POINT ENERGY -248.220231803773 Magnitude (Debye) : 4.20405 C -1.956024 -1.642218 -0.927059 H -2.481676 -2.603773 -0.806776 H -1.433466 -1.503813 0.025813 H -1.168239 -1.654909 -1.679556 C -3.039070 -0.588978 -0.973977 O -2.981327 0.455269 -0.280664 N -4.208266 -1.108643 -1.317917 H -4.191151 -1.906470 -1.950955 C -5.471874 -0.412310 -1.241932 H -6.218336 -1.128661 -0.988963 H -5.529524 0.433972 -0.569098 H -5.789713 0.059439 -2.210375 NMA-30water-NPT-pos-1_07802 FINAL SINGLE POINT ENERGY -248.217398023588 Magnitude (Debye) : 4.31469 C -1.954912 -1.637866 -0.932676 H -2.445883 -2.609535 -0.790004 H -1.445906 -1.515722 0.041415 H -1.167171 -1.689424 -1.659277 C -3.042490 -0.593684 -0.981960 O -2.982697 0.453424 -0.278641 N -4.204485 -1.109178 -1.321930 H -4.178547 -1.907992 -1.949146 C -5.461969 -0.407479 -1.243028 H -6.202707 -1.134133 -0.995830 H -5.541903 0.426815 -0.543649 H -5.805627 0.032971 -2.217772 NMA-30water-NPT-pos-1_07803 FINAL SINGLE POINT ENERGY -248.214174696265 Magnitude (Debye) : 4.41088 C -1.953773 -1.633889 -0.937139 H -2.408592 -2.614147 -0.778134 H -1.460587 -1.525024 0.049617 H -1.167621 -1.722827 -1.645191 C -3.045735 -0.597953 -0.987982 O -2.983885 0.451386 -0.277280 N -4.201025 -1.109563 -1.326810 H -4.169497 -1.908821 -1.944964 C -5.452804 -0.401959 -1.245078 H -6.192935 -1.145448 -0.999552 H -5.548336 0.415360 -0.517396 H -5.815685 0.002026 -2.220454 NMA-30water-NPT-pos-1_07804 FINAL SINGLE POINT ENERGY -248.211133671550 Magnitude (Debye) : 4.48504 C -1.952643 -1.630398 -0.940091 H -2.373124 -2.619038 -0.771490 H -1.476801 -1.530224 0.049609 H -1.166316 -1.753550 -1.640021 C -3.048522 -0.601503 -0.991845 O -2.984895 0.449033 -0.276683 N -4.197967 -1.109733 -1.332523 H -4.164477 -1.910573 -1.939730 C -5.444723 -0.396146 -1.247769 H -6.187046 -1.160570 -1.000310 H -5.548284 0.398854 -0.493371 H -5.819519 -0.030582 -2.219128 NMA-30water-NPT-pos-1_07805 FINAL SINGLE POINT ENERGY -248.208589377914 Magnitude (Debye) : 4.53348 C -1.951468 -1.627493 -0.941540 H -2.342495 -2.625529 -0.770091 H -1.492714 -1.529937 0.042720 H -1.162197 -1.779950 -1.644307 C -3.050610 -0.604171 -0.993450 O -2.985719 0.446302 -0.276902 N -4.195354 -1.109602 -1.339003 H -4.163664 -1.914972 -1.934823 C -5.438002 -0.390633 -1.250702 H -6.182062 -1.176259 -0.998710 H -5.541593 0.377672 -0.473670 H -5.817721 -0.061617 -2.215986 NMA-30water-NPT-pos-1_07806 FINAL SINGLE POINT ENERGY -248.206771595388 Magnitude (Debye) : 4.55590 C -1.950100 -1.625321 -0.941837 H -2.318943 -2.634199 -0.773734 H -1.505684 -1.523102 0.032112 H -1.156711 -1.800180 -1.656269 C -3.051837 -0.605922 -0.992806 O -2.986340 0.443184 -0.277937 N -4.193192 -1.109117 -1.346194 H -4.166980 -1.923034 -1.931082 C -5.432779 -0.386082 -1.253486 H -6.175305 -1.189332 -0.995465 H -5.528528 0.353424 -0.459146 H -5.811682 -0.087855 -2.214166 NMA-30water-NPT-pos-1_07807 FINAL SINGLE POINT ENERGY -248.206187662961 Magnitude (Debye) : 4.55369 C -1.948379 -1.624087 -0.941539 H -2.303659 -2.644479 -0.782014 H -1.512832 -1.509185 0.021888 H -1.152718 -1.812363 -1.672779 C -3.052136 -0.606845 -0.990028 O -2.986744 0.439726 -0.279739 N -4.191443 -1.108305 -1.354080 H -4.174139 -1.934492 -1.928421 C -5.429046 -0.383100 -1.255853 H -6.165210 -1.197501 -0.991204 H -5.509732 0.328789 -0.449366 H -5.803129 -0.106577 -2.216678 NMA-30water-NPT-pos-1_07808 FINAL SINGLE POINT ENERGY -248.207547777220 Magnitude (Debye) : 4.52833 C -1.946204 -1.624009 -0.941177 H -2.296772 -2.654732 -0.794270 H -1.511874 -1.488372 0.015482 H -1.153012 -1.814990 -1.690638 C -3.051548 -0.607146 -0.985340 O -2.986924 0.436032 -0.282217 N -4.190037 -1.107266 -1.362690 H -4.184653 -1.947842 -1.925922 C -5.426713 -0.382139 -1.257753 H -6.151605 -1.199759 -0.986389 H -5.486102 0.307056 -0.442911 H -5.793489 -0.116007 -2.225020 NMA-30water-NPT-pos-1_07809 FINAL SINGLE POINT ENERGY -248.210915135415 Magnitude (Debye) : 4.48099 C -1.943538 -1.625234 -0.941058 H -2.297537 -2.662787 -0.809511 H -1.501967 -1.461734 0.013875 H -1.159362 -1.807254 -1.707476 C -3.050212 -0.607140 -0.979053 O -2.986890 0.432260 -0.285245 N -4.188887 -1.106139 -1.372064 H -4.197829 -1.961003 -1.922340 C -5.425666 -0.383412 -1.259373 H -6.135725 -1.196485 -0.981263 H -5.458630 0.291345 -0.438110 H -5.783453 -0.115505 -2.238242 NMA-30water-NPT-pos-1_07810 FINAL SINGLE POINT ENERGY -248.215448992821 Magnitude (Debye) : 4.41377 C -1.940389 -1.627762 -0.941170 H -2.304624 -2.666661 -0.826446 H -1.484053 -1.431285 0.014914 H -1.172152 -1.789184 -1.722174 C -3.048340 -0.607228 -0.971549 O -2.986666 0.428617 -0.288669 N -4.187902 -1.105045 -1.382222 H -4.212787 -1.972178 -1.916680 C -5.425778 -0.386832 -1.261043 H -6.120029 -1.189376 -0.975788 H -5.428291 0.283668 -0.434065 H -5.773031 -0.105487 -2.253179 NMA-30water-NPT-pos-1_07811 FINAL SINGLE POINT ENERGY -248.219924673434 Magnitude (Debye) : 4.33135 C -1.936815 -1.631407 -0.941253 H -2.316399 -2.665178 -0.843621 H -1.460400 -1.399783 0.014413 H -1.190414 -1.761608 -1.734988 C -3.046178 -0.607866 -0.963243 O -2.986281 0.425346 -0.292314 N -4.186988 -1.104039 -1.393130 H -4.228505 -1.980522 -1.908574 C -5.426864 -0.392007 -1.263064 H -6.107791 -1.181122 -0.969637 H -5.396068 0.284236 -0.431405 H -5.761976 -0.087165 -2.265663 NMA-30water-NPT-pos-1_07812 FINAL SINGLE POINT ENERGY -248.223743633668 Magnitude (Debye) : 4.24138 C -1.932933 -1.635803 -0.940949 H -2.331172 -2.658333 -0.859603 H -1.433696 -1.370243 0.008129 H -1.212156 -1.725974 -1.747404 C -3.043966 -0.609516 -0.954550 O -2.985754 0.422701 -0.296006 N -4.186045 -1.103096 -1.404693 H -4.243921 -1.986416 -1.898369 C -5.428657 -0.398326 -1.265592 H -6.102314 -1.174649 -0.962326 H -5.363086 0.291451 -0.432170 H -5.750210 -0.062252 -2.271887 NMA-30water-NPT-pos-1_07813 FINAL SINGLE POINT ENERGY -248.226965559809 Magnitude (Debye) : 4.15327 C -1.928902 -1.640475 -0.939951 H -2.347372 -2.647352 -0.873171 H -1.406229 -1.345396 -0.006687 H -1.235009 -1.684075 -1.761618 C -3.041914 -0.612591 -0.945838 O -2.985090 0.420907 -0.299583 N -4.184970 -1.102122 -1.416770 H -4.258032 -1.991306 -1.886949 C -5.430846 -0.405140 -1.268608 H -6.105806 -1.171921 -0.953572 H -5.330703 0.302560 -0.438855 H -5.738054 -0.032685 -2.269351 NMA-30water-NPT-pos-1_07814 FINAL SINGLE POINT ENERGY -248.229808255500 Magnitude (Debye) : 4.07614 C -1.924875 -1.644920 -0.938135 H -2.363629 -2.634451 -0.883447 H -1.379383 -1.327258 -0.030570 H -1.257189 -1.637802 -1.779556 C -3.040191 -0.617386 -0.937391 O -2.984282 0.420124 -0.302924 N -4.183671 -1.101001 -1.429204 H -4.269970 -1.997139 -1.875358 C -5.433171 -0.411945 -1.271946 H -6.118381 -1.172890 -0.943738 H -5.300428 0.314579 -0.453270 H -5.726276 -0.000374 -2.257338 NMA-30water-NPT-pos-1_07815 FINAL SINGLE POINT ENERGY -248.231809295750 Magnitude (Debye) : 4.01700 C -1.920947 -1.648684 -0.935655 H -2.378745 -2.622312 -0.889964 H -1.353386 -1.316866 -0.061769 H -1.278353 -1.589087 -1.801752 C -3.038935 -0.624021 -0.929380 O -2.983317 0.420411 -0.305964 N -4.182079 -1.099661 -1.441862 H -4.279027 -2.005496 -1.864360 C -5.435469 -0.418475 -1.275340 H -6.137898 -1.175424 -0.933971 H -5.273690 0.325073 -0.475746 H -5.716027 0.033035 -2.237018 NMA-30water-NPT-pos-1_07816 FINAL SINGLE POINT ENERGY -248.232233351106 Magnitude (Debye) : 3.97971 C -1.917170 -1.651435 -0.932958 H -2.391551 -2.613370 -0.892678 H -1.327267 -1.314178 -0.096603 H -1.299715 -1.540048 -1.826864 C -3.038253 -0.632418 -0.921847 O -2.982186 0.421708 -0.308705 N -4.180154 -1.098126 -1.454665 H -4.284626 -2.016827 -1.854134 C -5.437669 -0.424678 -1.278497 H -6.160801 -1.176341 -0.925882 H -5.251575 0.332680 -0.504819 H -5.708690 0.066317 -2.211226 NMA-30water-NPT-pos-1_07817 FINAL SINGLE POINT ENERGY -248.230923118171 Magnitude (Debye) : 3.96415 C -1.913619 -1.652993 -0.930678 H -2.400744 -2.609153 -0.891905 H -1.299104 -1.318204 -0.130315 H -1.323287 -1.493089 -1.852231 C -3.038233 -0.642304 -0.914723 O -2.980889 0.423845 -0.311210 N -4.177900 -1.096533 -1.467583 H -4.286319 -2.030216 -1.844307 C -5.439752 -0.430625 -1.281196 H -6.183348 -1.172751 -0.920998 H -5.234615 0.337336 -0.537320 H -5.705659 0.098643 -2.183840 NMA-30water-NPT-pos-1_07818 FINAL SINGLE POINT ENERGY -248.228761393221 Magnitude (Debye) : 3.96647 C -1.910430 -1.653337 -0.929442 H -2.404831 -2.609979 -0.888231 H -1.266836 -1.327515 -0.158525 H -1.350854 -1.450726 -1.875011 C -3.038955 -0.653252 -0.907853 O -2.979450 0.426564 -0.313591 N -4.175364 -1.095093 -1.480624 H -4.283848 -2.043845 -1.834273 C -5.441730 -0.436414 -1.283364 H -6.202590 -1.162993 -0.920312 H -5.222727 0.340154 -0.568873 H -5.708057 0.129294 -2.158767 NMA-30water-NPT-pos-1_07819 FINAL SINGLE POINT ENERGY -248.226939006788 Magnitude (Debye) : 3.98083 C -1.907743 -1.652548 -0.929648 H -2.402294 -2.615110 -0.882413 H -1.229598 -1.340976 -0.178953 H -1.383294 -1.415237 -1.893139 C -3.040486 -0.664740 -0.901037 O -2.977916 0.429556 -0.315981 N -4.172626 -1.094021 -1.493794 H -4.277239 -2.055820 -1.823576 C -5.443628 -0.442060 -1.285120 H -6.216928 -1.147038 -0.924049 H -5.215335 0.342838 -0.594827 H -5.716428 0.157196 -2.138850 NMA-30water-NPT-pos-1_07820 FINAL SINGLE POINT ENERGY -248.225928125811 Magnitude (Debye) : 4.00167 C -1.905595 -1.650744 -0.931345 H -2.391884 -2.623208 -0.875293 H -1.188822 -1.358202 -0.192362 H -1.420332 -1.388324 -1.905830 C -3.042875 -0.676208 -0.894069 O -2.976349 0.432505 -0.318514 N -4.169778 -1.093472 -1.507070 H -4.266847 -2.064925 -1.812158 C -5.445433 -0.447389 -1.286726 H -6.226344 -1.126526 -0.931593 H -5.211696 0.346696 -0.611491 H -5.730525 0.180628 -2.125232 NMA-30water-NPT-pos-1_07821 FINAL SINGLE POINT ENERGY -248.225291109494 Magnitude (Debye) : 4.02486 C -1.903888 -1.648070 -0.934264 H -2.372930 -2.632814 -0.867728 H -1.148066 -1.379265 -0.201913 H -1.460608 -1.370887 -1.913755 C -3.046135 -0.687115 -0.886765 O -2.974810 0.435110 -0.321301 N -4.166897 -1.093496 -1.520380 H -4.253338 -2.071019 -1.800406 C -5.447037 -0.451998 -1.288486 H -6.232345 -1.104529 -0.941555 H -5.211266 0.351673 -0.617166 H -5.749311 0.197416 -2.117490 NMA-30water-NPT-pos-1_07822 FINAL SINGLE POINT ENERGY -248.224642584570 Magnitude (Debye) : 4.04723 C -1.902458 -1.644717 -0.937946 H -2.345522 -2.642706 -0.860531 H -1.111662 -1.404009 -0.211504 H -1.501919 -1.362932 -1.919014 C -3.050239 -0.696983 -0.878990 O -2.973343 0.437111 -0.324419 N -4.164028 -1.094030 -1.533599 H -4.237615 -2.075036 -1.789050 C -5.448223 -0.455329 -1.290637 H -6.237507 -1.084957 -0.952058 H -5.213882 0.356090 -0.612424 H -5.771172 0.205526 -2.114318 NMA-30water-NPT-pos-1_07823 FINAL SINGLE POINT ENERGY -248.224201608696 Magnitude (Debye) : 4.06556 C -1.901153 -1.640932 -0.941881 H -2.310566 -2.652109 -0.854410 H -1.083205 -1.431562 -0.224310 H -1.541631 -1.363651 -1.924815 C -3.055115 -0.705424 -0.870675 O -2.971981 0.438298 -0.327904 N -4.161188 -1.094929 -1.546562 H -4.220717 -2.078586 -1.778954 C -5.448746 -0.456850 -1.293291 H -6.244376 -1.071514 -0.961269 H -5.219636 0.357320 -0.599535 H -5.794234 0.203700 -2.114273 NMA-30water-NPT-pos-1_07824 FINAL SINGLE POINT ENERGY -248.224483313002 Magnitude (Debye) : 4.07602 C -1.899889 -1.636996 -0.945639 H -2.269702 -2.660752 -0.849912 H -1.064564 -1.460232 -0.241997 H -1.577250 -1.371713 -1.934646 C -3.060653 -0.712171 -0.861828 O -2.970742 0.438526 -0.331749 N -4.158371 -1.096017 -1.559086 H -4.203698 -2.083242 -1.770887 C -5.448471 -0.456272 -1.296412 H -6.253956 -1.066479 -0.968088 H -5.228597 0.352872 -0.581524 H -5.816696 0.191837 -2.116310 NMA-30water-NPT-pos-1_07825 FINAL SINGLE POINT ENERGY -248.225326726943 Magnitude (Debye) : 4.07489 C -1.898659 -1.633176 -0.949001 H -2.225141 -2.668809 -0.847399 H -1.055427 -1.487661 -0.264476 H -1.607029 -1.385719 -1.950902 C -3.066708 -0.717091 -0.852543 O -2.969639 0.437712 -0.335910 N -4.155563 -1.097154 -1.570992 H -4.187539 -2.089777 -1.765347 C -5.447464 -0.453676 -1.299829 H -6.264776 -1.070020 -0.972525 H -5.240596 0.341270 -0.561318 H -5.837105 0.171094 -2.120058 NMA-30water-NPT-pos-1_07826 FINAL SINGLE POINT ENERGY -248.225754410767 Magnitude (Debye) : 4.05954 C -1.897543 -1.629696 -0.952065 H -2.179428 -2.676699 -0.847038 H -1.053225 -1.511087 -0.289977 H -1.630337 -1.404582 -1.973596 C -3.073108 -0.720190 -0.842998 O -2.968683 0.435847 -0.340306 N -4.152751 -1.098266 -1.582121 H -4.173102 -2.097750 -1.762503 C -5.445970 -0.449494 -1.303297 H -6.273414 -1.080560 -0.975501 H -5.255145 0.322503 -0.541185 H -5.854558 0.143711 -2.125857 NMA-30water-NPT-pos-1_07827 FINAL SINGLE POINT ENERGY -248.224920065387 Magnitude (Debye) : 4.03054 C -1.896717 -1.626747 -0.955238 H -2.135180 -2.684797 -0.848810 H -1.053548 -1.527701 -0.315469 H -1.647547 -1.427528 -2.000121 C -3.079680 -0.721625 -0.833462 O -2.967897 0.432998 -0.344832 N -4.149946 -1.099349 -1.592337 H -4.161131 -2.105707 -1.762267 C -5.444309 -0.444394 -1.306592 H -6.276020 -1.095794 -0.978274 H -5.271485 0.298061 -0.522434 H -5.868755 0.112620 -2.134556 NMA-30water-NPT-pos-1_07828 FINAL SINGLE POINT ENERGY -248.223067688684 Magnitude (Debye) : 3.99185 C -1.896408 -1.624509 -0.959079 H -2.094828 -2.693158 -0.852488 H -1.051363 -1.535046 -0.337623 H -1.659602 -1.453795 -2.026323 C -3.086259 -0.721687 -0.824273 O -2.967325 0.429309 -0.349357 N -4.147193 -1.100416 -1.601530 H -4.152247 -2.111858 -1.764441 C -5.442784 -0.439137 -1.309592 H -6.269706 -1.113606 -0.981954 H -5.288698 0.270646 -0.505377 H -5.879847 0.080872 -2.147035 NMA-30water-NPT-pos-1_07829 FINAL SINGLE POINT ENERGY -248.221283567978 Magnitude (Debye) : 3.95000 C -1.896771 -1.623166 -0.964051 H -2.060386 -2.701355 -0.857592 H -1.043081 -1.531414 -0.354295 H -1.667566 -1.482346 -2.048075 C -3.092697 -0.720790 -0.815825 O -2.967017 0.425002 -0.353734 N -4.144561 -1.101454 -1.609601 H -4.146906 -2.114815 -1.768830 C -5.441624 -0.434433 -1.312331 H -6.253239 -1.132582 -0.987251 H -5.305859 0.243582 -0.489586 H -5.888092 0.051040 -2.163553 NMA-30water-NPT-pos-1_07830 FINAL SINGLE POINT ENERGY -248.220190264117 Magnitude (Debye) : 3.91227 C -1.897738 -1.622879 -0.970332 H -2.033278 -2.708543 -0.863340 H -1.028459 -1.516114 -0.365721 H -1.672354 -1.511793 -2.062479 C -3.098848 -0.719431 -0.808537 O -2.967017 0.420352 -0.357801 N -4.142117 -1.102379 -1.616456 H -4.145355 -2.114097 -1.775306 C -5.440946 -0.430831 -1.314987 H -6.227154 -1.152181 -0.994411 H -5.322188 0.220027 -0.474481 H -5.893505 0.024848 -2.183230 NMA-30water-NPT-pos-1_07831 FINAL SINGLE POINT ENERGY -248.219610975062 Magnitude (Debye) : 3.88472 C -1.899008 -1.623741 -0.977771 H -2.014276 -2.713732 -0.868661 H -1.010753 -1.489602 -0.374405 H -1.674626 -1.540515 -2.068498 C -3.104559 -0.718154 -0.802821 O -2.967349 0.415674 -0.361390 N -4.139909 -1.103027 -1.622003 H -4.147592 -2.110269 -1.783829 C -5.440740 -0.428655 -1.317804 H -6.193547 -1.172723 -1.003228 H -5.337166 0.202207 -0.460071 H -5.895774 0.003164 -2.204039 NMA-30water-NPT-pos-1_07832 FINAL SINGLE POINT ENERGY -248.219038546395 Magnitude (Debye) : 3.87120 C -1.900181 -1.625732 -0.985978 H -2.003534 -2.716172 -0.872271 H -0.995002 -1.453415 -0.383791 H -1.674753 -1.566858 -2.067141 C -3.109665 -0.717491 -0.799053 O -2.968013 0.411276 -0.364339 N -4.137954 -1.103178 -1.626159 H -4.153383 -2.104696 -1.794416 C -5.440877 -0.428005 -1.320999 H -6.155639 -1.195197 -1.013130 H -5.350562 0.191002 -0.447446 H -5.894474 -0.013738 -2.223348 NMA-30water-NPT-pos-1_07833 FINAL SINGLE POINT ENERGY -248.218527300731 Magnitude (Debye) : 3.87350 C -1.900918 -1.628707 -0.994446 H -2.000687 -2.715656 -0.872804 H -0.985957 -1.409909 -0.396841 H -1.672836 -1.589362 -2.061325 C -3.113988 -0.717900 -0.797537 O -2.968996 0.407423 -0.366514 N -4.136249 -1.102608 -1.628866 H -4.162291 -2.098979 -1.807086 C -5.441142 -0.428821 -1.324692 H -6.117110 -1.220813 -1.023353 H -5.362380 0.186040 -0.438632 H -5.889401 -0.025869 -2.238699 NMA-30water-NPT-pos-1_07834 FINAL SINGLE POINT ENERGY -248.218481465220 Magnitude (Debye) : 3.89210 C -1.901036 -1.632403 -1.002663 H -2.004957 -2.712631 -0.868970 H -0.986754 -1.361851 -0.415225 H -1.668780 -1.606975 -2.055296 C -3.117351 -0.719695 -0.798480 O -2.970273 0.404290 -0.367820 N -4.134776 -1.101153 -1.630111 H -4.173719 -2.094215 -1.821773 C -5.441305 -0.430996 -1.328879 H -6.081260 -1.250240 -1.033226 H -5.372754 0.186155 -0.435913 H -5.880822 -0.033329 -2.248487 NMA-30water-NPT-pos-1_07835 FINAL SINGLE POINT ENERGY -248.219208866875 Magnitude (Debye) : 3.92684 C -1.900530 -1.636487 -1.010222 H -2.015246 -2.708045 -0.859723 H -0.998375 -1.311997 -0.439069 H -1.662499 -1.619227 -2.053448 C -3.119580 -0.722997 -0.801973 O -2.971821 0.401927 -0.368218 N -4.133520 -1.098766 -1.629942 H -4.186918 -2.090444 -1.838230 C -5.441191 -0.434484 -1.333455 H -6.050309 -1.282807 -1.042459 H -5.381869 0.189922 -0.441011 H -5.869568 -0.036208 -2.252337 NMA-30water-NPT-pos-1_07836 FINAL SINGLE POINT ENERGY -248.220423911065 Magnitude (Debye) : 3.97723 C -1.899554 -1.640624 -1.016944 H -2.030207 -2.702968 -0.844421 H -1.019579 -1.262683 -0.467020 H -1.654245 -1.626303 -2.058694 C -3.120531 -0.727713 -0.807983 O -2.973636 0.400259 -0.367733 N -4.132504 -1.095534 -1.628481 H -4.200993 -2.086604 -1.856001 C -5.440724 -0.439362 -1.338248 H -6.025252 -1.316212 -1.051232 H -5.389912 0.196093 -0.454487 H -5.856977 -0.034565 -2.251188 NMA-30water-NPT-pos-1_07837 FINAL SINGLE POINT ENERGY -248.221302604636 Magnitude (Debye) : 4.04204 C -1.898373 -1.644556 -1.022962 H -2.048295 -2.698101 -0.822954 H -1.047153 -1.215482 -0.496517 H -1.644873 -1.629027 -2.071195 C -3.120103 -0.733552 -0.816358 O -2.975736 0.399091 -0.366445 N -4.131802 -1.091652 -1.625923 H -4.214947 -2.081053 -1.874500 C -5.439934 -0.445805 -1.343088 H -6.006266 -1.347059 -1.060038 H -5.397051 0.203875 -0.475494 H -5.844690 -0.028497 -2.247016 NMA-30water-NPT-pos-1_07838 FINAL SINGLE POINT ENERGY -248.221237149741 Magnitude (Debye) : 4.11842 C -1.897311 -1.648149 -1.028669 H -2.067802 -2.693410 -0.795803 H -1.076571 -1.171066 -0.524331 H -1.635805 -1.628737 -2.088396 C -3.118246 -0.740068 -0.826850 O -2.978164 0.398152 -0.364484 N -4.131543 -1.087367 -1.622515 H -4.227738 -2.072330 -1.893169 C -5.438922 -0.453986 -1.347873 H -5.993276 -1.371890 -1.069382 H -5.403414 0.213014 -0.501880 H -5.834289 -0.018307 -2.242204 NMA-30water-NPT-pos-1_07839 FINAL SINGLE POINT ENERGY -248.220320627659 Magnitude (Debye) : 4.20102 C -1.896661 -1.651374 -1.034537 H -2.086928 -2.688077 -0.763995 H -1.103199 -1.129514 -0.547394 H -1.628648 -1.627090 -2.106301 C -3.114949 -0.746719 -0.839130 O -2.980958 0.397130 -0.362006 N -4.131872 -1.082923 -1.618524 H -4.238366 -2.059782 -1.911637 C -5.437825 -0.463964 -1.352608 H -5.986331 -1.388164 -1.079538 H -5.409084 0.223646 -0.530683 H -5.826869 -0.004777 -2.238689 NMA-30water-NPT-pos-1_07840 FINAL SINGLE POINT ENERGY -248.219233646644 Magnitude (Debye) : 4.28246 C -1.896586 -1.654223 -1.040917 H -2.103901 -2.680812 -0.728968 H -1.123787 -1.091110 -0.563755 H -1.624730 -1.625837 -2.121037 C -3.110233 -0.752929 -0.852816 O -2.984138 0.395713 -0.359175 N -4.132913 -1.078524 -1.614210 H -4.245961 -2.043867 -1.929844 C -5.436785 -0.475581 -1.357407 H -5.985747 -1.394864 -1.090421 H -5.414096 0.235877 -0.558915 H -5.822739 0.010600 -2.237293 NMA-30water-NPT-pos-1_07841 FINAL SINGLE POINT ENERGY -248.218314916941 Magnitude (Debye) : 4.35508 C -1.897055 -1.656612 -1.047917 H -2.117151 -2.670350 -0.692373 H -1.137381 -1.057143 -0.573141 H -1.624773 -1.626614 -2.129950 C -3.104156 -0.758141 -0.867503 O -2.987691 0.393622 -0.356149 N -4.134739 -1.074319 -1.609797 H -4.249863 -2.026102 -1.948073 C -5.435930 -0.488401 -1.362427 H -5.992121 -1.392706 -1.101565 H -5.418465 0.249238 -0.584380 H -5.821423 0.025650 -2.237653 NMA-30water-NPT-pos-1_07842 FINAL SINGLE POINT ENERGY -248.217553947879 Magnitude (Debye) : 4.41262 C -1.897877 -1.658347 -1.055390 H -2.125479 -2.655887 -0.655854 H -1.145017 -1.029951 -0.576756 H -1.628764 -1.630809 -2.132143 C -3.096824 -0.761858 -0.882792 O -2.991573 0.390638 -0.353065 N -4.137353 -1.070426 -1.605469 H -4.249659 -2.008646 -1.966879 C -5.435358 -0.501731 -1.367789 H -6.006238 -1.383944 -1.112197 H -5.422192 0.262352 -0.606102 H -5.821947 0.037871 -2.238741 NMA-30water-NPT-pos-1_07843 FINAL SINGLE POINT ENERGY -248.217123993919 Magnitude (Debye) : 4.45099 C -1.898796 -1.659181 -1.062995 H -2.128206 -2.637348 -0.620856 H -1.148593 -1.012147 -0.576586 H -1.635954 -1.639490 -2.128656 C -3.088410 -0.763664 -0.898316 O -2.995707 0.386604 -0.350033 N -4.140681 -1.066967 -1.601370 H -4.245154 -1.993572 -1.986860 C -5.435137 -0.514745 -1.373529 H -6.028787 -1.371680 -1.121423 H -5.425274 0.273109 -0.624125 H -5.823226 0.044978 -2.239600 NMA-30water-NPT-pos-1_07844 FINAL SINGLE POINT ENERGY -248.217351123590 Magnitude (Debye) : 4.46712 C -1.899576 -1.658890 -1.070282 H -2.125249 -2.615443 -0.588464 H -1.149806 -1.005659 -0.574692 H -1.644982 -1.653407 -2.122323 C -3.079172 -0.763249 -0.913758 O -2.999999 0.381444 -0.347137 N -4.144581 -1.064115 -1.597624 H -4.236323 -1.982067 -2.008330 C -5.435350 -0.526675 -1.379585 H -6.059788 -1.358727 -1.128527 H -5.427710 0.279283 -0.638944 H -5.824386 0.045391 -2.239900 NMA-30water-NPT-pos-1_07845 FINAL SINGLE POINT ENERGY -248.218486179685 Magnitude (Debye) : 4.45887 C -1.900051 -1.657329 -1.076794 H -2.117135 -2.591582 -0.559326 H -1.149539 -1.011099 -0.572772 H -1.654142 -1.673046 -2.117134 C -3.069462 -0.760418 -0.928868 O -3.004347 0.375153 -0.344430 N -4.148864 -1.062129 -1.594361 H -4.223297 -1.973958 -2.031057 C -5.436160 -0.537003 -1.385805 H -6.097915 -1.346512 -1.133279 H -5.429529 0.279231 -0.650956 H -5.824968 0.038527 -2.240187 NMA-30water-NPT-pos-1_07846 FINAL SINGLE POINT ENERGY -248.220408909884 Magnitude (Debye) : 4.42546 C -1.900129 -1.654474 -1.082191 H -2.104942 -2.567644 -0.533655 H -1.147628 -1.027524 -0.571938 H -1.661825 -1.698692 -2.116872 C -3.059714 -0.755109 -0.943472 O -3.008667 0.367810 -0.341934 N -4.153322 -1.061326 -1.591720 H -4.206414 -1.967876 -2.054256 C -5.437851 -0.545543 -1.391984 H -6.140208 -1.334775 -1.136039 H -5.430826 0.272369 -0.660157 H -5.825001 0.024877 -2.241847 NMA-30water-NPT-pos-1_07847 FINAL SINGLE POINT ENERGY -248.222795808321 Magnitude (Debye) : 4.36864 C -1.899777 -1.650432 -1.086398 H -2.090169 -2.545634 -0.511358 H -1.142861 -1.052514 -0.572638 H -1.667025 -1.730384 -2.123289 C -3.050406 -0.747401 -0.957478 O -3.012895 0.359568 -0.339634 N -4.157737 -1.062024 -1.589840 H -4.186293 -1.961956 -2.076862 C -5.440786 -0.552396 -1.397909 H -6.182568 -1.322299 -1.137571 H -5.431769 0.259326 -0.666113 H -5.824932 0.005852 -2.246816 NMA-30water-NPT-pos-1_07848 FINAL SINGLE POINT ENERGY -248.225155057031 Magnitude (Debye) : 4.29327 C -1.898991 -1.645444 -1.089660 H -2.074559 -2.527243 -0.492267 H -1.133224 -1.082576 -0.574745 H -1.669618 -1.767705 -2.134951 C -3.041999 -0.737518 -0.970872 O -3.016983 0.350658 -0.337476 N -4.161893 -1.064473 -1.588820 H -4.163829 -1.954660 -2.097930 C -5.445292 -0.557830 -1.403409 H -6.220761 -1.307998 -1.138699 H -5.432585 0.241802 -0.668123 H -5.825395 -0.016594 -2.257019 NMA-30water-NPT-pos-1_07849 FINAL SINGLE POINT ENERGY -248.227209003299 Magnitude (Debye) : 4.20678 C -1.897768 -1.639862 -1.092441 H -2.059904 -2.513431 -0.476374 H -1.116548 -1.113894 -0.577911 H -1.670217 -1.809549 -2.147780 C -3.034880 -0.725835 -0.983709 O -3.020885 0.341384 -0.335360 N -4.165583 -1.068790 -1.588692 H -4.140110 -1.945350 -2.116978 C -5.451567 -0.562142 -1.408412 H -6.251386 -1.291672 -1.140041 H -5.433520 0.222163 -0.665544 H -5.826875 -0.040496 -2.273618 NMA-30water-NPT-pos-1_07850 FINAL SINGLE POINT ENERGY -248.228940359949 Magnitude (Debye) : 4.11817 C -1.896060 -1.634072 -1.095207 H -2.047865 -2.504172 -0.463951 H -1.091589 -1.143312 -0.582166 H -1.669746 -1.854127 -2.156859 C -3.029318 -0.712858 -0.996107 O -3.024557 0.332107 -0.333141 N -4.168631 -1.074941 -1.589406 H -4.116281 -1.934510 -2.134179 C -5.459627 -0.565557 -1.412966 H -6.272493 -1.274263 -1.141869 H -5.434805 0.202835 -0.658223 H -5.829400 -0.064357 -2.296317 NMA-30water-NPT-pos-1_07851 FINAL SINGLE POINT ENERGY -248.230191591672 Magnitude (Debye) : 4.03708 C -1.893729 -1.628416 -1.098245 H -2.039837 -2.498493 -0.455473 H -1.059050 -1.169049 -0.588430 H -1.669058 -1.899248 -2.158193 C -3.025453 -0.699201 -1.008227 O -3.027954 0.323226 -0.330636 N -4.170908 -1.082746 -1.590834 H -4.093406 -1.923574 -2.150332 C -5.469284 -0.568164 -1.417227 H -6.283858 -1.257792 -1.144069 H -5.436622 0.185696 -0.646903 H -5.832461 -0.087342 -2.323133 NMA-30water-NPT-pos-1_07852 FINAL SINGLE POINT ENERGY -248.230626154865 Magnitude (Debye) : 3.97265 C -1.890544 -1.623136 -1.101604 H -2.036853 -2.494787 -0.451353 H -1.021787 -1.190677 -0.598452 H -1.668723 -1.942726 -2.149727 C -3.023300 -0.685534 -1.020258 O -3.031035 0.315142 -0.327646 N -4.172346 -1.091920 -1.592792 H -4.072375 -1.914404 -2.166607 C -5.480152 -0.569916 -1.421405 H -6.286971 -1.245121 -1.146152 H -5.439098 0.171703 -0.633371 H -5.835216 -0.109108 -2.350865 NMA-30water-NPT-pos-1_07853 FINAL SINGLE POINT ENERGY -248.230276062712 Magnitude (Debye) : 3.93231 C -1.886255 -1.618371 -1.105150 H -2.039545 -2.491256 -0.451637 H -0.983959 -1.208530 -0.614137 H -1.668954 -1.982780 -2.131718 C -3.022767 -0.672514 -1.032379 O -3.033767 0.308215 -0.323982 N -4.172938 -1.102139 -1.595087 H -4.053903 -1.908542 -2.184070 C -5.491680 -0.570692 -1.425697 H -6.284629 -1.239498 -1.147356 H -5.442326 0.160941 -0.620202 H -5.836867 -0.129467 -2.376002 NMA-30water-NPT-pos-1_07854 FINAL SINGLE POINT ENERGY -248.229621772175 Magnitude (Debye) : 3.92051 C -1.880697 -1.614166 -1.108652 H -2.048138 -2.486331 -0.455764 H -0.949734 -1.223060 -0.636762 H -1.669604 -2.018364 -2.106717 C -3.023696 -0.660721 -1.044727 O -3.036142 0.302718 -0.319508 N -4.172734 -1.113106 -1.597571 H -4.038618 -1.906532 -2.203155 C -5.503260 -0.570399 -1.430246 H -6.279997 -1.243771 -1.146918 H -5.446405 0.152971 -0.610164 H -5.836994 -0.148130 -2.395665 NMA-30water-NPT-pos-1_07855 FINAL SINGLE POINT ENERGY -248.229059916979 Magnitude (Debye) : 3.93780 C -1.873870 -1.610480 -1.111865 H -2.062471 -2.478956 -0.462499 H -0.922249 -1.234457 -0.666494 H -1.670248 -2.049381 -2.079209 C -3.025889 -0.650582 -1.057351 O -3.038185 0.298793 -0.314175 N -4.171848 -1.124592 -1.600173 H -4.027150 -1.907702 -2.223419 C -5.514376 -0.569104 -1.435096 H -6.275244 -1.259298 -1.144510 H -5.451474 0.147253 -0.605565 H -5.835744 -0.164594 -2.408270 NMA-30water-NPT-pos-1_07856 FINAL SINGLE POINT ENERGY -248.228545085402 Magnitude (Debye) : 3.98078 C -1.865969 -1.607210 -1.114601 H -2.082018 -2.468667 -0.470042 H -0.902982 -1.242514 -0.702271 H -1.670353 -2.076613 -2.054715 C -3.029134 -0.642339 -1.070186 O -3.039960 0.296438 -0.308044 N -4.170442 -1.136425 -1.602894 H -4.020089 -1.910540 -2.243718 C -5.524714 -0.567122 -1.440179 H -6.270524 -1.285064 -1.140617 H -5.457706 0.143472 -0.607745 H -5.833844 -0.178146 -2.413869 NMA-30water-NPT-pos-1_07857 FINAL SINGLE POINT ENERGY -248.227576982156 Magnitude (Debye) : 4.04279 C -1.857360 -1.604237 -1.116820 H -2.105881 -2.455479 -0.476333 H -0.891478 -1.246608 -0.741945 H -1.669572 -2.101177 -2.038213 C -3.033198 -0.636036 -1.083041 O -3.041552 0.295504 -0.301290 N -4.168711 -1.148443 -1.605766 H -4.017841 -1.913410 -2.262713 C -5.534144 -0.565008 -1.445322 H -6.264149 -1.317702 -1.136521 H -5.465239 0.141718 -0.616803 H -5.832476 -0.187932 -2.414150 NMA-30water-NPT-pos-1_07858 FINAL SINGLE POINT ENERGY -248.225820865050 Magnitude (Debye) : 4.11609 C -1.848541 -1.601510 -1.118702 H -2.132775 -2.439625 -0.479484 H -0.885416 -1.245762 -0.782641 H -1.668036 -2.123621 -2.032343 C -3.037829 -0.631554 -1.095619 O -3.043049 0.295726 -0.294182 N -4.166863 -1.160454 -1.608811 H -4.020470 -1.915174 -2.279401 C -5.542611 -0.563462 -1.450304 H -6.253797 -1.352527 -1.133867 H -5.474103 0.142520 -0.631597 H -5.833018 -0.193125 -2.412026 NMA-30water-NPT-pos-1_07859 FINAL SINGLE POINT ENERGY -248.223272785951 Magnitude (Debye) : 4.19349 C -1.840064 -1.599101 -1.120642 H -2.160993 -2.421281 -0.478192 H -0.881222 -1.238858 -0.821298 H -1.666419 -2.143278 -2.036499 C -3.042754 -0.628657 -1.107552 O -3.044528 0.296766 -0.287047 N -4.165095 -1.172214 -1.612009 H -4.027624 -1.915530 -2.293445 C -5.550041 -0.563167 -1.454946 H -6.237770 -1.384870 -1.134106 H -5.484162 0.146714 -0.650031 H -5.836679 -0.193205 -2.410700 NMA-30water-NPT-pos-1_07860 FINAL SINGLE POINT ENERGY -248.220478886394 Magnitude (Debye) : 4.26907 C -1.832441 -1.597162 -1.123120 H -2.188436 -2.400420 -0.471973 H -0.875440 -1.225068 -0.855351 H -1.665677 -2.158452 -2.047490 C -3.047689 -0.627054 -1.118452 O -3.046041 0.298260 -0.280230 N -4.163580 -1.183425 -1.615290 H -4.038572 -1.915008 -2.305246 C -5.556304 -0.564642 -1.459197 H -6.215711 -1.411145 -1.138102 H -5.495130 0.155073 -0.669673 H -5.844101 -0.188326 -2.412394 NMA-30water-NPT-pos-1_07861 FINAL SINGLE POINT ENERGY -248.217880702523 Magnitude (Debye) : 4.33829 C -1.826015 -1.595805 -1.126535 H -2.212742 -2.376888 -0.461120 H -0.866481 -1.204438 -0.883280 H -1.666677 -2.167236 -2.061108 C -3.052359 -0.626442 -1.127947 O -3.047617 0.299854 -0.274061 N -4.162452 -1.193759 -1.618548 H -4.052329 -1.914674 -2.315726 C -5.561216 -0.568114 -1.463161 H -6.188792 -1.429491 -1.145928 H -5.506620 0.167763 -0.688558 H -5.855071 -0.179579 -2.417362 NMA-30water-NPT-pos-1_07862 FINAL SINGLE POINT ENERGY -248.215386507250 Magnitude (Debye) : 4.39802 C -1.820885 -1.594993 -1.131103 H -2.231545 -2.350631 -0.446460 H -0.855589 -1.178251 -0.904728 H -1.669947 -2.168335 -2.073581 C -3.056518 -0.626546 -1.135718 O -3.049257 0.301231 -0.268831 N -4.161795 -1.202906 -1.621673 H -4.067827 -1.915620 -2.325865 C -5.564552 -0.573452 -1.467061 H -6.159641 -1.440113 -1.156805 H -5.518205 0.183834 -0.705822 H -5.868558 -0.168916 -2.423914 NMA-30water-NPT-pos-1_07863 FINAL SINGLE POINT ENERGY -248.212762435766 Magnitude (Debye) : 4.44536 C -1.816955 -1.594506 -1.136842 H -2.242792 -2.321931 -0.429055 H -0.846192 -1.148835 -0.920174 H -1.675611 -2.161544 -2.082465 C -3.059979 -0.627137 -1.141523 O -3.050953 0.302128 -0.264779 N -4.161651 -1.210620 -1.624593 H -4.084054 -1.918426 -2.336171 C -5.566074 -0.580188 -1.471152 H -6.132055 -1.445322 -1.169170 H -5.529457 0.201145 -0.721771 H -5.883040 -0.158738 -2.429410 NMA-30water-NPT-pos-1_07864 FINAL SINGLE POINT ENERGY -248.210302509253 Magnitude (Debye) : 4.47701 C -1.814061 -1.593979 -1.143606 H -2.244998 -2.291531 -0.409958 H -0.842214 -1.118905 -0.930483 H -1.683428 -2.147931 -2.087078 C -3.062638 -0.628050 -1.145213 O -3.052705 0.302344 -0.262081 N -4.162043 -1.216754 -1.627313 H -4.100129 -1.922843 -2.346340 C -5.565579 -0.587644 -1.475655 H -6.110400 -1.448995 -1.180958 H -5.539946 0.216829 -0.737356 H -5.896934 -0.151349 -2.431524 NMA-30water-NPT-pos-1_07865 FINAL SINGLE POINT ENERGY -248.208994693554 Magnitude (Debye) : 4.48865 C -1.812090 -1.592970 -1.151115 H -2.237394 -2.260633 -0.390084 H -0.846581 -1.090858 -0.936612 H -1.692867 -2.129770 -2.088612 C -3.064485 -0.629190 -1.146743 O -3.054532 0.301747 -0.260854 N -4.162989 -1.221266 -1.629901 H -4.115286 -1.927908 -2.355346 C -5.562974 -0.595160 -1.480706 H -6.098496 -1.455073 -1.190193 H -5.549232 0.228073 -0.753423 H -5.908957 -0.148511 -2.429142 NMA-30water-NPT-pos-1_07866 FINAL SINGLE POINT ENERGY -248.209574737755 Magnitude (Debye) : 4.47597 C -1.811021 -1.591023 -1.158991 H -2.219935 -2.230772 -0.370166 H -0.860396 -1.066248 -0.939473 H -1.703206 -2.110212 -2.089843 C -3.065590 -0.630538 -1.146169 O -3.056466 0.300270 -0.261146 N -4.164498 -1.224183 -1.632454 H -4.128816 -1.932392 -2.361898 C -5.558342 -0.602346 -1.486308 H -6.098230 -1.465405 -1.195751 H -5.556865 0.232837 -0.770156 H -5.918320 -0.151197 -2.422738 NMA-30water-NPT-pos-1_07867 FINAL SINGLE POINT ENERGY -248.211799497367 Magnitude (Debye) : 4.43643 C -1.810936 -1.587749 -1.166822 H -2.193220 -2.203627 -0.350808 H -0.882675 -1.045485 -0.939878 H -1.713678 -2.092610 -2.094212 C -3.066086 -0.632144 -1.143636 O -3.058543 0.297912 -0.262943 N -4.166554 -1.225559 -1.635048 H -4.140029 -1.935332 -2.364997 C -5.551963 -0.609229 -1.492313 H -6.108762 -1.478461 -1.197791 H -5.562408 0.230294 -0.786839 H -5.924806 -0.159506 -2.414320 NMA-30water-NPT-pos-1_07868 FINAL SINGLE POINT ENERGY -248.214858768408 Magnitude (Debye) : 4.37158 C -1.811997 -1.582921 -1.174292 H -2.158348 -2.180813 -0.332600 H -0.910431 -1.027713 -0.938514 H -1.723642 -2.079535 -2.104233 C -3.066144 -0.634129 -1.139368 O -3.060790 0.294736 -0.266160 N -4.169102 -1.225449 -1.637701 H -4.148269 -1.936402 -2.364333 C -5.544250 -0.616178 -1.498463 H -6.126990 -1.490195 -1.197499 H -5.565474 0.220971 -0.801937 H -5.928721 -0.172754 -2.407005 NMA-30water-NPT-pos-1_07869 FINAL SINGLE POINT ENERGY -248.218205427195 Magnitude (Debye) : 4.28816 C -1.814403 -1.576546 -1.181285 H -2.116754 -2.163674 -0.316267 H -0.939175 -1.010956 -0.935952 H -1.732688 -2.071908 -2.119941 C -3.065958 -0.636674 -1.133655 O -3.063208 0.290864 -0.270652 N -4.172030 -1.223892 -1.640367 H -4.152964 -1.936040 -2.360400 C -5.535650 -0.623685 -1.504486 H -6.148824 -1.496189 -1.196394 H -5.565768 0.206574 -0.813434 H -5.930660 -0.189755 -2.404198 NMA-30water-NPT-pos-1_07870 FINAL SINGLE POINT ENERGY -248.221732634607 Magnitude (Debye) : 4.19732 C -1.818313 -1.568852 -1.187888 H -2.070048 -2.153082 -0.302803 H -0.964033 -0.992699 -0.932784 H -1.740607 -2.068855 -2.138605 C -3.065732 -0.640006 -1.126840 O -3.065774 0.286474 -0.276212 N -4.175159 -1.220932 -1.642947 H -4.153669 -1.935311 -2.354318 C -5.526580 -0.632144 -1.510183 H -6.170372 -1.493404 -1.195757 H -5.563130 0.189483 -0.819405 H -5.931097 -0.209260 -2.408478 NMA-30water-NPT-pos-1_07871 FINAL SINGLE POINT ENERGY -248.225509019979 Magnitude (Debye) : 4.11225 C -1.823736 -1.560165 -1.194266 H -2.019894 -2.149269 -0.293534 H -0.981418 -0.970954 -0.929911 H -1.747270 -2.068363 -2.155985 C -3.065674 -0.644377 -1.119293 O -3.068439 0.281788 -0.282584 N -4.178248 -1.216644 -1.645328 H -4.150119 -1.935508 -2.347400 C -5.517418 -0.641687 -1.515482 H -6.188679 -1.480949 -1.196327 H -5.557537 0.171982 -0.818734 H -5.929962 -0.230361 -2.420579 NMA-30water-NPT-pos-1_07872 FINAL SINGLE POINT ENERGY -248.229135698684 Magnitude (Debye) : 4.04535 C -1.830433 -1.550774 -1.200504 H -1.967960 -2.151767 -0.290034 H -0.990461 -0.945322 -0.928817 H -1.752548 -2.068193 -2.168110 C -3.065998 -0.650030 -1.111398 O -3.071145 0.277063 -0.289481 N -4.181020 -1.211181 -1.647441 H -4.142270 -1.937610 -2.340593 C -5.508522 -0.652121 -1.520425 H -6.202129 -1.460172 -1.198199 H -5.549091 0.155531 -0.811714 H -5.926500 -0.252597 -2.439084 NMA-30water-NPT-pos-1_07873 FINAL SINGLE POINT ENERGY -248.231698015101 Magnitude (Debye) : 4.00560 C -1.837928 -1.540869 -1.206541 H -1.915904 -2.159485 -0.293856 H -0.993124 -0.917221 -0.931502 H -1.756318 -2.066571 -2.172545 C -3.066930 -0.657172 -1.103521 O -3.073850 0.272567 -0.296606 N -4.183195 -1.204816 -1.649295 H -4.130353 -1.941819 -2.334062 C -5.500231 -0.662957 -1.525125 H -6.210660 -1.434414 -1.200823 H -5.538005 0.140485 -0.800192 H -5.919564 -0.275734 -2.461027 NMA-30water-NPT-pos-1_07874 FINAL SINGLE POINT ENERGY -248.232557312562 Magnitude (Debye) : 3.99710 C -1.845611 -1.530564 -1.212202 H -1.865367 -2.170934 -0.306157 H -0.992978 -0.889129 -0.939978 H -1.758494 -2.062555 -2.168957 C -3.068703 -0.665930 -1.095986 O -3.076542 0.268564 -0.303679 N -4.184515 -1.197939 -1.650993 H -4.114919 -1.947461 -2.327178 C -5.492830 -0.673528 -1.529705 H -6.215731 -1.408445 -1.203098 H -5.524623 0.126409 -0.787100 H -5.908140 -0.299416 -2.483003 NMA-30water-NPT-pos-1_07875 FINAL SINGLE POINT ENERGY -248.231954517605 Magnitude (Debye) : 4.01917 C -1.852872 -1.519953 -1.217266 H -1.817908 -2.184513 -0.327317 H -0.993665 -0.863498 -0.955699 H -1.759058 -2.056147 -2.159161 C -3.071537 -0.676322 -1.089030 O -3.079237 0.265281 -0.310458 N -4.184766 -1.191021 -1.652698 H -4.096814 -1.953343 -2.318914 C -5.486533 -0.683151 -1.534266 H -6.219762 -1.387454 -1.203667 H -5.509436 0.112703 -0.775647 H -5.891792 -0.322976 -2.502166 NMA-30water-NPT-pos-1_07876 FINAL SINGLE POINT ENERGY -248.230822138197 Magnitude (Debye) : 4.06783 C -1.859186 -1.509140 -1.221533 H -1.774884 -2.198795 -0.356665 H -0.997838 -0.841981 -0.979213 H -1.758069 -2.048210 -2.146782 C -3.075603 -0.688229 -1.082776 O -3.081969 0.262881 -0.316757 N -4.183788 -1.184549 -1.654585 H -4.077085 -1.958331 -2.308418 C -5.481491 -0.691304 -1.538846 H -6.224947 -1.375623 -1.201454 H -5.493117 0.099137 -0.768532 H -5.870889 -0.345425 -2.516817 NMA-30water-NPT-pos-1_07877 FINAL SINGLE POINT ENERGY -248.229731867799 Magnitude (Debye) : 4.13761 C -1.864162 -1.498264 -1.224893 H -1.737310 -2.212754 -0.392419 H -1.006648 -0.825047 -1.010088 H -1.755705 -2.040093 -2.136415 C -3.080992 -0.701382 -1.077210 O -3.084778 0.261446 -0.322463 N -4.181494 -1.178961 -1.656799 H -4.056840 -1.961873 -2.295468 C -5.477855 -0.697759 -1.543389 H -6.231841 -1.374804 -1.196277 H -5.476511 0.086110 -0.767426 H -5.846626 -0.365566 -2.526632 NMA-30water-NPT-pos-1_07878 FINAL SINGLE POINT ENERGY -248.228585217377 Magnitude (Debye) : 4.22269 C -1.867564 -1.487535 -1.227403 H -1.705726 -2.225881 -0.431858 H -1.019581 -0.811871 -1.047024 H -1.752355 -2.032945 -2.132277 C -3.087681 -0.715368 -1.072184 O -3.087696 0.260971 -0.327526 N -4.177891 -1.174606 -1.659434 H -4.037116 -1.964297 -2.280673 C -5.475778 -0.702611 -1.547739 H -6.238797 -1.384140 -1.189101 H -5.460591 0.074674 -0.772760 H -5.820879 -0.382154 -2.532591 NMA-30water-NPT-pos-1_07879 FINAL SINGLE POINT ENERGY -248.226838325641 Magnitude (Debye) : 4.31735 C -1.869312 -1.477273 -1.229340 H -1.680130 -2.238139 -0.471736 H -1.034570 -0.800438 -1.088097 H -1.748734 -2.026941 -2.136744 C -3.095507 -0.729668 -1.067434 O -3.090739 0.261367 -0.331955 N -4.173096 -1.171723 -1.662534 H -4.018778 -1.966796 -2.265358 C -5.475354 -0.706193 -1.551688 H -6.242714 -1.400812 -1.181701 H -5.446359 0.066394 -0.783766 H -5.795909 -0.394065 -2.536650 NMA-30water-NPT-pos-1_07880 FINAL SINGLE POINT ENERGY -248.224464470043 Magnitude (Debye) : 4.41569 C -1.869454 -1.467906 -1.231185 H -1.660029 -2.249734 -0.508890 H -1.048535 -0.787980 -1.131137 H -1.745915 -2.020959 -2.149626 C -3.104162 -0.743699 -1.062624 O -3.093909 0.262489 -0.335799 N -4.167343 -1.170454 -1.666121 H -4.002516 -1.971078 -2.251202 C -5.476542 -0.708949 -1.555056 H -6.240440 -1.421279 -1.176019 H -5.434729 0.063060 -0.798775 H -5.773956 -0.400509 -2.541074 NMA-30water-NPT-pos-1_07881 FINAL SINGLE POINT ENERGY -248.222140834215 Magnitude (Debye) : 4.51113 C -1.868095 -1.459888 -1.233497 H -1.644585 -2.260747 -0.540837 H -1.058503 -0.771905 -1.174127 H -1.745147 -2.013018 -2.168659 C -3.113204 -0.756872 -1.057389 O -3.097200 0.264151 -0.339130 N -4.160981 -1.170879 -1.670226 H -3.988931 -1.978731 -2.239693 C -5.479152 -0.711288 -1.557779 H -6.229883 -1.442292 -1.173588 H -5.426426 0.066203 -0.815764 H -5.756813 -0.401264 -2.547514 NMA-30water-NPT-pos-1_07882 FINAL SINGLE POINT ENERGY -248.220617967829 Magnitude (Debye) : 4.59594 C -1.865318 -1.453562 -1.236776 H -1.632815 -2.270823 -0.566145 H -1.063043 -0.751007 -1.215433 H -1.747577 -2.001115 -2.190689 C -3.122106 -0.768653 -1.051387 O -3.100625 0.266161 -0.342029 N -4.154453 -1.173061 -1.674931 H -3.978626 -1.990534 -2.231609 C -5.482882 -0.713479 -1.559943 H -6.210599 -1.461534 -1.175206 H -5.421961 0.076481 -0.833067 H -5.745556 -0.396842 -2.556218 NMA-30water-NPT-pos-1_07883 FINAL SINGLE POINT ENERGY -248.220033697903 Magnitude (Debye) : 4.66137 C -1.861131 -1.449049 -1.241380 H -1.623730 -2.279092 -0.584480 H -1.063043 -0.726236 -1.253731 H -1.754009 -1.983936 -2.212777 C -3.130321 -0.778617 -1.044358 O -3.104222 0.268340 -0.344574 N -4.148246 -1.177067 -1.680365 H -3.972246 -2.006090 -2.226799 C -5.487360 -0.715572 -1.561779 H -6.183954 -1.478002 -1.180770 H -5.421645 0.093168 -0.849916 H -5.740540 -0.388483 -2.565883 NMA-30water-NPT-pos-1_07884 FINAL SINGLE POINT ENERGY -248.219993987967 Magnitude (Debye) : 4.69873 C -1.855507 -1.446244 -1.247505 H -1.616406 -2.284373 -0.596385 H -1.061170 -0.700339 -1.287807 H -1.764788 -1.961191 -2.232852 C -3.137359 -0.786488 -1.036164 O -3.108066 0.270537 -0.346829 N -4.142819 -1.182942 -1.686665 H -3.970371 -2.024018 -2.224385 C -5.492174 -0.717390 -1.563594 H -6.152976 -1.492167 -1.189268 H -5.425607 0.114074 -0.866501 H -5.741587 -0.377919 -2.574264 NMA-30water-NPT-pos-1_07885 FINAL SINGLE POINT ENERGY -248.220296209659 Magnitude (Debye) : 4.70106 C -1.848477 -1.444872 -1.255193 H -1.609977 -2.285536 -0.602954 H -1.060465 -0.676689 -1.316491 H -1.779793 -1.933658 -2.250014 C -3.142851 -0.792165 -1.026829 O -3.112247 0.272643 -0.348839 N -4.138526 -1.190652 -1.693907 H -3.973332 -2.042568 -2.223216 C -5.496887 -0.718594 -1.565712 H -6.121817 -1.505783 -1.198966 H -5.433756 0.136026 -0.883525 H -5.748224 -0.367037 -2.579134 NMA-30water-NPT-pos-1_07886 FINAL SINGLE POINT ENERGY -248.221187917376 Magnitude (Debye) : 4.66480 C -1.840196 -1.444570 -1.264329 H -1.603609 -2.281844 -0.605518 H -1.063114 -0.658108 -1.338786 H -1.798505 -1.903038 -2.264583 C -3.146597 -0.795725 -1.016556 O -3.116854 0.274589 -0.350626 N -4.135561 -1.200036 -1.702047 H -3.981055 -2.060314 -2.222325 C -5.501104 -0.718831 -1.568401 H -6.094726 -1.521044 -1.207908 H -5.445730 0.155684 -0.901555 H -5.759863 -0.357546 -2.579109 NMA-30water-NPT-pos-1_07887 FINAL SINGLE POINT ENERGY -248.222778011115 Magnitude (Debye) : 4.59085 C -1.830961 -1.444954 -1.274667 H -1.596492 -2.273184 -0.605406 H -1.069821 -0.646144 -1.354044 H -1.820111 -1.871653 -2.277914 C -3.148565 -0.797409 -1.005714 O -3.121957 0.276348 -0.352191 N -4.133941 -1.210780 -1.710896 H -3.993038 -2.076633 -2.221206 C -5.504541 -0.717917 -1.571812 H -6.074740 -1.539135 -1.214640 H -5.460862 0.170347 -0.920520 H -5.775909 -0.350742 -2.574111 NMA-30water-NPT-pos-1_07888 FINAL SINGLE POINT ENERGY -248.224451082041 Magnitude (Debye) : 4.48488 C -1.821182 -1.445677 -1.285863 H -1.587869 -2.260146 -0.603799 H -1.079680 -0.640752 -1.362099 H -1.843631 -1.842002 -2.291869 C -3.148864 -0.797580 -0.994802 O -3.127585 0.277928 -0.353516 N -4.133528 -1.222431 -1.720128 H -4.008433 -2.091848 -2.219861 C -5.507074 -0.715984 -1.575937 H -6.062820 -1.558984 -1.218765 H -5.478187 0.178510 -0.939495 H -5.795811 -0.347385 -2.565451 NMA-30water-NPT-pos-1_07889 FINAL SINGLE POINT ENERGY -248.225257324268 Magnitude (Debye) : 4.35723 C -1.811348 -1.446479 -1.297563 H -1.577107 -2.243953 -0.601655 H -1.090371 -0.640287 -1.363326 H -1.867995 -1.816240 -2.307959 C -3.147691 -0.796680 -0.984385 O -3.133722 0.279362 -0.354577 N -4.134083 -1.234451 -1.729337 H -4.026205 -2.106999 -2.218625 C -5.508708 -0.713481 -1.580637 H -6.058044 -1.577335 -1.220889 H -5.496526 0.180127 -0.956757 H -5.819072 -0.347693 -2.555547 NMA-30water-NPT-pos-1_07890 FINAL SINGLE POINT ENERGY -248.224868736109 Magnitude (Debye) : 4.22181 C -1.801974 -1.447221 -1.309482 H -1.563779 -2.226273 -0.599718 H -1.098671 -0.641858 -1.358602 H -1.892026 -1.795757 -2.326479 C -3.145287 -0.795178 -0.975036 O -3.140320 0.280699 -0.355350 N -4.135325 -1.246294 -1.738106 H -4.045314 -2.123285 -2.217835 C -5.509508 -0.711043 -1.585724 H -6.058564 -1.590110 -1.222060 H -5.514607 0.176501 -0.970077 H -5.845178 -0.351478 -2.547285 NMA-30water-NPT-pos-1_07891 FINAL SINGLE POINT ENERGY -248.223874915358 Magnitude (Debye) : 4.09377 C -1.793542 -1.447853 -1.321456 H -1.547748 -2.208934 -0.598594 H -1.101387 -0.642246 -1.349163 H -1.914378 -1.781042 -2.346175 C -3.141913 -0.793523 -0.967279 O -3.147319 0.281983 -0.355819 N -4.136995 -1.257495 -1.746082 H -4.064865 -2.141354 -2.217456 C -5.509568 -0.709296 -1.591056 H -6.062567 -1.593989 -1.223188 H -5.531227 0.169766 -0.977252 H -5.873424 -0.358385 -2.543091 NMA-30water-NPT-pos-1_07892 FINAL SINGLE POINT ENERGY -248.223097482923 Magnitude (Debye) : 3.98629 C -1.786409 -1.448325 -1.333414 H -1.529197 -2.193596 -0.598890 H -1.096585 -0.639288 -1.336432 H -1.933534 -1.771872 -2.364731 C -3.137832 -0.792102 -0.961560 O -3.154667 0.283244 -0.355987 N -4.138896 -1.267733 -1.753024 H -4.084148 -2.160816 -2.216885 C -5.509012 -0.708681 -1.596590 H -6.068840 -1.587429 -1.224693 H -5.545352 0.162007 -0.976811 H -5.902664 -0.368118 -2.544053 NMA-30water-NPT-pos-1_07893 FINAL SINGLE POINT ENERGY -248.222749084360 Magnitude (Debye) : 3.90772 C -1.780723 -1.448495 -1.345296 H -1.508644 -2.181458 -0.601337 H -1.084513 -0.633019 -1.321931 H -1.947965 -1.767644 -2.379733 C -3.133299 -0.791210 -0.958215 O -3.162336 0.284476 -0.355872 N -4.140901 -1.276845 -1.758807 H -4.102579 -2.180292 -2.215071 C -5.507996 -0.709349 -1.602370 H -6.077003 -1.571036 -1.226375 H -5.556137 0.154347 -0.968679 H -5.931162 -0.380504 -2.549578 NMA-30water-NPT-pos-1_07894 FINAL SINGLE POINT ENERGY -248.222429203587 Magnitude (Debye) : 3.86129 C -1.776416 -1.448114 -1.356975 H -1.486898 -2.173115 -0.606829 H -1.067509 -0.625625 -1.307288 H -1.956366 -1.767678 -2.389575 C -3.128555 -0.791027 -0.957465 O -3.170306 0.285625 -0.355516 N -4.142946 -1.284779 -1.763384 H -4.119619 -2.197975 -2.210889 C -5.506687 -0.711142 -1.608468 H -6.087495 -1.547434 -1.227439 H -5.562880 0.146564 -0.954425 H -5.956711 -0.395332 -2.557811 NMA-30water-NPT-pos-1_07895 FINAL SINGLE POINT ENERGY -248.221848057641 Magnitude (Debye) : 3.84512 C -1.773269 -1.446903 -1.368218 H -1.464994 -2.168602 -0.616304 H -1.048959 -0.620248 -1.294195 H -1.957893 -1.771416 -2.393988 C -3.123814 -0.791603 -0.959405 O -3.178559 0.286583 -0.354984 N -4.145003 -1.291543 -1.766750 H -4.134720 -2.212351 -2.203533 C -5.505228 -0.713691 -1.614918 H -6.101342 -1.520660 -1.226670 H -5.565003 0.137495 -0.936906 H -5.977016 -0.412141 -2.566507 NMA-30water-NPT-pos-1_07896 FINAL SINGLE POINT ENERGY -248.221411877611 Magnitude (Debye) : 3.85404 C -1.771002 -1.444641 -1.378704 H -1.444078 -2.167590 -0.630494 H -1.032090 -0.619594 -1.284251 H -1.952285 -1.778501 -2.394131 C -3.119269 -0.792862 -0.964014 O -3.187061 0.287191 -0.354360 N -4.147054 -1.297155 -1.768902 H -4.147336 -2.222757 -2.192777 C -5.503710 -0.716584 -1.621673 H -6.119555 -1.495008 -1.222861 H -5.562087 0.125882 -0.919474 H -5.990140 -0.430109 -2.573861 NMA-30water-NPT-pos-1_07897 FINAL SINGLE POINT ENERGY -248.221618294474 Magnitude (Debye) : 3.88214 C -1.769347 -1.441213 -1.388088 H -1.425282 -2.169626 -0.649643 H -1.019128 -0.625044 -1.278747 H -1.939848 -1.788746 -2.392269 C -3.115083 -0.794621 -0.971162 O -3.195747 0.287252 -0.353751 N -4.149068 -1.301616 -1.769825 H -4.156959 -2.229605 -2.179032 C -5.502192 -0.719542 -1.628571 H -6.142234 -1.473591 -1.215445 H -5.553953 0.111133 -0.905166 H -5.994859 -0.448090 -2.579028 NMA-30water-NPT-pos-1_07898 FINAL SINGLE POINT ENERGY -248.222536167142 Magnitude (Debye) : 3.92415 C -1.768099 -1.436636 -1.396092 H -1.409606 -2.174326 -0.673332 H -1.010900 -0.636315 -1.278501 H -1.921316 -1.801965 -2.391043 C -3.111392 -0.796611 -0.980621 O -3.204515 0.286551 -0.353283 N -4.150984 -1.304912 -1.769489 H -4.163175 -2.234256 -2.163215 C -5.500735 -0.722517 -1.635324 H -6.167858 -1.457408 -1.205000 H -5.540711 0.093703 -0.896121 H -5.990854 -0.464740 -2.582319 NMA-30water-NPT-pos-1_07899 FINAL SINGLE POINT ENERGY -248.223644506865 Magnitude (Debye) : 3.97638 C -1.767151 -1.431071 -1.402595 H -1.397842 -2.181463 -0.700444 H -1.006721 -0.651487 -1.283762 H -1.897655 -1.817687 -2.392481 C -3.108313 -0.798517 -0.992090 O -3.213237 0.284872 -0.353093 N -4.152716 -1.307047 -1.767876 H -4.165700 -2.238530 -2.146476 C -5.499398 -0.725677 -1.641553 H -6.193401 -1.445553 -1.193237 H -5.522783 0.075140 -0.893279 H -5.978758 -0.478668 -2.585135 NMA-30water-NPT-pos-1_07900 FINAL SINGLE POINT ENERGY -248.224451418592 Magnitude (Debye) : 4.03593 C -1.766509 -1.424836 -1.407702 H -1.390544 -2.190938 -0.729310 H -1.004540 -0.667320 -1.294204 H -1.869934 -1.834862 -2.397181 C -3.105943 -0.800006 -1.005216 O -3.221777 0.282028 -0.353319 N -4.154177 -1.308098 -1.765015 H -4.164410 -2.243950 -2.129839 C -5.498228 -0.729303 -1.646872 H -6.215291 -1.436260 -1.182435 H -5.500896 0.057880 -0.896364 H -5.959991 -0.488601 -2.589621 NMA-30water-NPT-pos-1_07901 FINAL SINGLE POINT ENERGY -248.224938302656 Magnitude (Debye) : 4.09906 C -1.766261 -1.418378 -1.411734 H -1.388052 -2.202617 -0.757977 H -1.001484 -0.679973 -1.309017 H -1.839337 -1.851787 -2.404189 C -3.104375 -0.800765 -1.019625 O -3.230022 0.277874 -0.354091 N -4.155309 -1.308261 -1.761008 H -4.159347 -2.251034 -2.113939 C -5.497248 -0.733670 -1.650997 H -6.230507 -1.427930 -1.174751 H -5.476026 0.044830 -0.904140 H -5.936359 -0.493577 -2.597960 NMA-30water-NPT-pos-1_07902 FINAL SINGLE POINT ENERGY -248.225590217999 Magnitude (Debye) : 4.16035 C -1.766480 -1.412176 -1.415130 H -1.390533 -2.216102 -0.784535 H -0.994956 -0.686203 -1.327111 H -1.807253 -1.866358 -2.411631 C -3.103678 -0.800528 -1.034942 O -3.237894 0.272324 -0.355519 N -4.156102 -1.307866 -1.756043 H -4.150736 -2.259051 -2.098969 C -5.496473 -0.738939 -1.653823 H -6.237346 -1.419728 -1.171696 H -5.449324 0.038707 -0.914986 H -5.909486 -0.493156 -2.611386 NMA-30water-NPT-pos-1_07903 FINAL SINGLE POINT ENERGY -248.226662244186 Magnitude (Debye) : 4.21330 C -1.767114 -1.406603 -1.418325 H -1.398022 -2.230528 -0.807369 H -0.984005 -0.684703 -1.347317 H -1.775288 -1.876533 -2.417656 C -3.103879 -0.799088 -1.050807 O -3.245354 0.265360 -0.357673 N -4.156587 -1.307332 -1.750364 H -4.138981 -2.266410 -2.084857 C -5.495894 -0.745068 -1.655460 H -6.235763 -1.411809 -1.173821 H -5.422063 0.041215 -0.927661 H -5.880411 -0.487591 -2.629352 NMA-30water-NPT-pos-1_07904 FINAL SINGLE POINT ENERGY -248.227647870238 Magnitude (Debye) : 4.25169 C -1.767922 -1.401837 -1.421662 H -1.410424 -2.244550 -0.825288 H -0.970052 -0.676675 -1.368449 H -1.745156 -1.880774 -2.421161 C -3.104939 -0.796310 -1.066888 O -3.252388 0.257034 -0.360584 N -4.156823 -1.307092 -1.744236 H -4.124640 -2.271425 -2.071552 C -5.495435 -0.751755 -1.656185 H -6.227447 -1.405338 -1.180590 H -5.395643 0.052349 -0.941896 H -5.849619 -0.477856 -2.649475 NMA-30water-NPT-pos-1_07905 FINAL SINGLE POINT ENERGY -248.227834186449 Magnitude (Debye) : 4.27048 C -1.768542 -1.397859 -1.425363 H -1.427487 -2.256530 -0.837527 H -0.956277 -0.665154 -1.389232 H -1.718487 -1.878331 -2.422122 C -3.106740 -0.792132 -1.082890 O -3.258995 0.247466 -0.364237 N -4.156884 -1.307524 -1.737909 H -4.108383 -2.273064 -2.059255 C -5.494900 -0.758455 -1.656377 H -6.215600 -1.402323 -1.190448 H -5.371615 0.070242 -0.958392 H -5.817438 -0.465478 -2.668324 NMA-30water-NPT-pos-1_07906 FINAL SINGLE POINT ENERGY -248.227324914790 Magnitude (Debye) : 4.26672 C -1.768620 -1.394529 -1.429532 H -1.448769 -2.264861 -0.843683 H -0.946191 -0.653628 -1.408250 H -1.696630 -1.869352 -2.421600 C -3.109091 -0.786575 -1.098560 O -3.265172 0.236846 -0.368574 N -4.156842 -1.308901 -1.731595 H -4.090933 -2.271400 -2.048514 C -5.493971 -0.764490 -1.656427 H -6.204235 -1.405090 -1.201233 H -5.351597 0.091697 -0.978210 H -5.784444 -0.452246 -2.682583 NMA-30water-NPT-pos-1_07907 FINAL SINGLE POINT ENERGY -248.226922314749 Magnitude (Debye) : 4.23983 C -1.767927 -1.391649 -1.434168 H -1.473627 -2.268278 -0.843675 H -0.942375 -0.644873 -1.424028 H -1.680509 -1.854835 -2.421498 C -3.111737 -0.779741 -1.113702 O -3.270905 0.225425 -0.373493 N -4.156756 -1.311380 -1.725455 H -4.073005 -2.267658 -2.040208 C -5.492299 -0.769235 -1.656652 H -6.196812 -1.415247 -1.211042 H -5.337067 0.113107 -1.001984 H -5.751662 -0.439901 -2.690012 NMA-30water-NPT-pos-1_07908 FINAL SINGLE POINT ENERGY -248.227186659084 Magnitude (Debye) : 4.19169 C -1.766412 -1.389013 -1.439193 H -1.501244 -2.266067 -0.837720 H -0.945790 -0.640307 -1.435187 H -1.670558 -1.836418 -2.424105 C -3.114386 -0.771824 -1.128181 O -3.276160 0.213513 -0.378853 N -4.156655 -1.315017 -1.719602 H -4.055264 -2.263826 -2.035379 C -5.489651 -0.772315 -1.657213 H -6.194696 -1.432454 -1.219200 H -5.329119 0.131355 -1.029372 H -5.720535 -0.429875 -2.690015 NMA-30water-NPT-pos-1_07909 FINAL SINGLE POINT ENERGY -248.227730859807 Magnitude (Debye) : 4.12622 C -1.764217 -1.386458 -1.444502 H -1.530686 -2.258145 -0.826346 H -0.955589 -0.639786 -1.440602 H -1.666763 -1.816030 -2.431422 C -3.116743 -0.763111 -1.141946 O -3.280905 0.201471 -0.384473 N -4.156549 -1.319818 -1.714118 H -4.038333 -2.261890 -2.034974 C -5.486009 -0.773714 -1.658089 H -6.196604 -1.453988 -1.226584 H -5.328287 0.144470 -1.058881 H -5.692779 -0.423102 -2.683852 NMA-30water-NPT-pos-1_07910 FINAL SINGLE POINT ENERGY -248.227761003651 Magnitude (Debye) : 4.04901 C -1.761654 -1.383906 -1.450033 H -1.560982 -2.245019 -0.810390 H -0.969250 -0.641673 -1.439522 H -1.668758 -1.795449 -2.444386 C -3.118553 -0.753988 -1.155039 O -3.285127 0.189702 -0.390136 N -4.156438 -1.325804 -1.709082 H -4.022874 -2.262974 -2.039567 C -5.481553 -0.773747 -1.659146 H -6.199559 -1.475616 -1.234986 H -5.334474 0.152001 -1.087982 H -5.670175 -0.419931 -2.674503 NMA-30water-NPT-pos-1_07911 FINAL SINGLE POINT ENERGY -248.226997357853 Magnitude (Debye) : 3.96717 C -1.759159 -1.381389 -1.455810 H -1.591202 -2.227639 -0.790989 H -0.983078 -0.643242 -1.431637 H -1.675921 -1.775950 -2.462307 C -3.119628 -0.744925 -1.167600 O -3.288852 0.178631 -0.395593 N -4.156321 -1.333035 -1.704585 H -4.009638 -2.266825 -2.049189 C -5.476576 -0.772935 -1.660239 H -6.200497 -1.493130 -1.246106 H -5.347006 0.155047 -1.113450 H -5.654320 -0.420182 -2.666085 NMA-30water-NPT-pos-1_07912 FINAL SINGLE POINT ENERGY -248.225947068519 Magnitude (Debye) : 3.88897 C -1.757187 -1.378998 -1.461947 H -1.620519 -2.207192 -0.769534 H -0.993232 -0.641600 -1.417086 H -1.687374 -1.758199 -2.482904 C -3.119850 -0.736439 -1.179841 O -3.292140 0.168675 -0.400582 N -4.156192 -1.341596 -1.700724 H -3.999441 -2.271989 -2.063362 C -5.471379 -0.771851 -1.661313 H -6.197460 -1.503574 -1.260862 H -5.364791 0.155828 -1.131934 H -5.646318 -0.423403 -2.662697 NMA-30water-NPT-pos-1_07913 FINAL SINGLE POINT ENERGY -248.225526189830 Magnitude (Debye) : 3.82305 C -1.756089 -1.376771 -1.468587 H -1.648226 -2.184900 -0.747608 H -0.997205 -0.635054 -1.396459 H -1.701949 -1.742414 -2.502992 C -3.119174 -0.729029 -1.192000 O -3.295070 0.160201 -0.404857 N -4.156039 -1.351538 -1.697582 H -3.993023 -2.276539 -2.081341 C -5.466207 -0.770948 -1.662470 H -6.190125 -1.505866 -1.279129 H -5.386554 0.156695 -1.140755 H -5.646493 -0.429226 -2.666905 NMA-30water-NPT-pos-1_07914 FINAL SINGLE POINT ENERGY -248.225702927553 Magnitude (Debye) : 3.77655 C -1.755997 -1.374588 -1.475809 H -1.673741 -2.161882 -0.726886 H -0.994960 -0.624224 -1.370871 H -1.718195 -1.728641 -2.519470 C -3.117615 -0.723107 -1.204278 O -3.297715 0.153475 -0.408229 N -4.155847 -1.362814 -1.695201 H -3.990879 -2.278902 -2.102421 C -5.461202 -0.770410 -1.663972 H -6.179910 -1.500967 -1.299768 H -5.411038 0.158831 -1.138743 H -5.654208 -0.437611 -2.678618 NMA-30water-NPT-pos-1_07915 FINAL SINGLE POINT ENERGY -248.225607195971 Magnitude (Debye) : 3.75411 C -1.756828 -1.372158 -1.483561 H -1.696585 -2.139114 -0.709019 H -0.988827 -0.611942 -1.342040 H -1.734467 -1.717006 -2.530194 C -3.115253 -0.718934 -1.216777 O -3.300129 0.148627 -0.410604 N -4.155602 -1.375256 -1.693575 H -3.993142 -2.278393 -2.126188 C -5.456394 -0.770093 -1.666178 H -6.169726 -1.491693 -1.320846 H -5.437035 0.161408 -1.126674 H -5.667914 -0.448733 -2.695163 NMA-30water-NPT-pos-1_07916 FINAL SINGLE POINT ENERGY -248.224560910452 Magnitude (Debye) : 3.75703 C -1.758372 -1.369108 -1.491629 H -1.716391 -2.117487 -0.695467 H -0.982220 -0.601954 -1.312189 H -1.749086 -1.707857 -2.534505 C -3.112227 -0.716587 -1.229456 O -3.302320 0.145635 -0.412011 N -4.155293 -1.388579 -1.692636 H -3.999549 -2.275340 -2.152642 C -5.451741 -0.769625 -1.669421 H -6.163273 -1.481993 -1.340073 H -5.463259 0.161905 -1.107011 H -5.685410 -0.462620 -2.712481 NMA-30water-NPT-pos-1_07917 FINAL SINGLE POINT ENERGY -248.222928097660 Magnitude (Debye) : 3.78362 C -1.760385 -1.365094 -1.499662 H -1.732915 -2.097895 -0.687332 H -0.978214 -0.597458 -1.283739 H -1.760499 -1.701806 -2.533367 C -3.108731 -0.715959 -1.242124 O -3.304248 0.144331 -0.412605 N -4.154899 -1.402418 -1.692274 H -4.009508 -2.270777 -2.182113 C -5.447203 -0.768635 -1.673901 H -6.163659 -1.475546 -1.355505 H -5.488258 0.157317 -1.083102 H -5.704233 -0.478857 -2.726612 NMA-30water-NPT-pos-1_07918 FINAL SINGLE POINT ENERGY -248.221479521740 Magnitude (Debye) : 3.82977 C -1.762661 -1.359873 -1.507248 H -1.746056 -2.081330 -0.685200 H -0.978658 -0.600191 -1.258927 H -1.767413 -1.699648 -2.529103 C -3.105005 -0.716794 -1.254466 O -3.305828 0.144440 -0.412639 N -4.154393 -1.416394 -1.692359 H -4.022227 -2.265812 -2.214976 C -5.442851 -0.766984 -1.679609 H -6.171777 -1.474124 -1.366261 H -5.510489 0.145391 -1.058285 H -5.722044 -0.496503 -2.734768 NMA-30water-NPT-pos-1_07919 FINAL SINGLE POINT ENERGY -248.220357483186 Magnitude (Debye) : 3.88935 C -1.765066 -1.353354 -1.514011 H -1.755873 -2.068905 -0.689060 H -0.983808 -0.610096 -1.239480 H -1.768880 -1.702163 -2.524671 C -3.101329 -0.718748 -1.266103 O -3.306958 0.145622 -0.412429 N -4.153760 -1.430190 -1.692789 H -4.036866 -2.260930 -2.251233 C -5.438929 -0.764879 -1.686333 H -6.185628 -1.476922 -1.372777 H -5.528526 0.125362 -1.035238 H -5.736965 -0.514176 -2.735881 NMA-30water-NPT-pos-1_07920 FINAL SINGLE POINT ENERGY -248.219188250002 Magnitude (Debye) : 3.95463 C -1.767558 -1.345634 -1.519733 H -1.762582 -2.061779 -0.698346 H -0.992258 -0.625328 -1.226352 H -1.764345 -1.709776 -2.522554 C -3.098016 -0.721451 -1.276655 O -3.307555 0.147524 -0.412304 N -4.153019 -1.443597 -1.693530 H -4.052613 -2.255590 -2.290153 C -5.435786 -0.762812 -1.693720 H -6.201262 -1.481428 -1.376395 H -5.541268 0.098144 -1.015598 H -5.747811 -0.530190 -2.730783 NMA-30water-NPT-pos-1_07921 FINAL SINGLE POINT ENERGY -248.217586151258 Magnitude (Debye) : 4.01690 C -1.770190 -1.337023 -1.524438 H -1.766523 -2.060953 -0.712123 H -1.001091 -0.642526 -1.219572 H -1.753660 -1.722179 -2.523688 C -3.095383 -0.724558 -1.285789 O -3.307572 0.149811 -0.412569 N -4.152232 -1.456505 -1.694622 H -4.068649 -2.248422 -2.330251 C -5.433734 -0.761404 -1.701354 H -6.214498 -1.484964 -1.378712 H -5.548076 0.066169 -0.999798 H -5.754211 -0.542716 -2.722091 NMA-30water-NPT-pos-1_07922 FINAL SINGLE POINT ENERGY -248.215679756214 Magnitude (Debye) : 4.06773 C -1.773070 -1.328019 -1.528393 H -1.768103 -2.066963 -0.729386 H -1.006436 -0.657481 -1.218284 H -1.737118 -1.738117 -2.527090 C -3.093722 -0.727773 -1.293252 O -3.307000 0.152186 -0.413477 N -4.151494 -1.468862 -1.696155 H -4.084075 -2.237861 -2.369643 C -5.432939 -0.761276 -1.708824 H -6.222251 -1.485783 -1.381103 H -5.548786 0.032965 -0.987126 H -5.756546 -0.549957 -2.713731 NMA-30water-NPT-pos-1_07923 FINAL SINGLE POINT ENERGY -248.214392513341 Magnitude (Debye) : 4.10058 C -1.776268 -1.319216 -1.531985 H -1.767711 -2.079560 -0.749356 H -1.004719 -0.666381 -1.221182 H -1.715483 -1.755535 -2.530470 C -3.093273 -0.730866 -1.298873 O -3.305869 0.154405 -0.415219 N -4.150921 -1.480614 -1.698226 H -4.097880 -2.222836 -2.406584 C -5.433395 -0.762931 -1.715786 H -6.223156 -1.483481 -1.384518 H -5.543628 0.002444 -0.976114 H -5.755654 -0.550378 -2.709899 NMA-30water-NPT-pos-1_07924 FINAL SINGLE POINT ENERGY -248.214514717394 Magnitude (Debye) : 4.11197 C -1.779689 -1.311142 -1.535555 H -1.765661 -2.097527 -0.771620 H -0.994407 -0.667339 -1.227228 H -1.689963 -1.772003 -2.531380 C -3.094199 -0.733675 -1.302565 O -3.304233 0.156277 -0.417922 N -4.150638 -1.491680 -1.700907 H -4.108978 -2.203200 -2.439942 C -5.434959 -0.766662 -1.722033 H -6.217691 -1.478989 -1.389427 H -5.533038 -0.022039 -0.965310 H -5.752279 -0.543000 -2.713465 NMA-30water-NPT-pos-1_07925 FINAL SINGLE POINT ENERGY -248.215884528226 Magnitude (Debye) : 4.10215 C -1.782996 -1.304141 -1.539274 H -1.762164 -2.118775 -0.796020 H -0.977124 -0.661186 -1.236142 H -1.662080 -1.785217 -2.528212 C -3.096572 -0.736104 -1.304321 O -3.302158 0.157665 -0.421651 N -4.150749 -1.501927 -1.704210 H -4.116309 -2.179819 -2.469471 C -5.437406 -0.772458 -1.727534 H -6.208038 -1.474358 -1.395818 H -5.517497 -0.038623 -0.954216 H -5.746561 -0.527693 -2.724534 NMA-30water-NPT-pos-1_07926 FINAL SINGLE POINT ENERGY -248.217391321201 Magnitude (Debye) : 4.07329 C -1.785675 -1.298353 -1.543137 H -1.757358 -2.140730 -0.822368 H -0.957065 -0.650820 -1.248205 H -1.633486 -1.793396 -2.520740 C -3.100350 -0.738117 -1.304200 O -3.299703 0.158487 -0.426418 N -4.151323 -1.511190 -1.708080 H -4.118935 -2.154364 -2.495805 C -5.440436 -0.779990 -1.732406 H -6.197662 -1.472354 -1.403251 H -5.497505 -0.047394 -0.943807 H -5.737943 -0.505330 -2.740198 NMA-30water-NPT-pos-1_07927 FINAL SINGLE POINT ENERGY -248.218517327410 Magnitude (Debye) : 4.02877 C -1.787200 -1.293774 -1.547023 H -1.751340 -2.160849 -0.850158 H -0.939216 -0.639700 -1.263633 H -1.605768 -1.795512 -2.510241 C -3.105376 -0.739744 -1.302326 O -3.296908 0.158717 -0.432182 N -4.152375 -1.519288 -1.712410 H -4.116120 -2.128858 -2.520147 C -5.443689 -0.788699 -1.736821 H -6.190464 -1.475729 -1.411078 H -5.473726 -0.050141 -0.936239 H -5.725603 -0.477671 -2.755754 NMA-30water-NPT-pos-1_07928 FINAL SINGLE POINT ENERGY -248.219703916851 Magnitude (Debye) : 3.97151 C -1.787191 -1.290319 -1.550768 H -1.744190 -2.177114 -0.878396 H -0.927701 -0.630585 -1.282102 H -1.580279 -1.791379 -2.499318 C -3.111395 -0.741085 -1.298896 O -3.293810 0.158389 -0.438849 N -4.153883 -1.526084 -1.717080 H -4.107389 -2.105103 -2.543690 C -5.446810 -0.797976 -1.740916 H -6.189467 -1.486129 -1.418882 H -5.447183 -0.049583 -0.933943 H -5.709015 -0.447035 -2.766466 NMA-30water-NPT-pos-1_07929 FINAL SINGLE POINT ENERGY -248.221527876727 Magnitude (Debye) : 3.90419 C -1.785508 -1.287868 -1.554229 H -1.735958 -2.188368 -0.905628 H -0.924856 -0.624896 -1.302619 H -1.558070 -1.781556 -2.491442 C -3.118089 -0.742316 -1.294186 O -3.290469 0.157595 -0.446272 N -4.155812 -1.531523 -1.722021 H -4.092591 -2.084162 -2.566943 C -5.449561 -0.807364 -1.744743 H -6.195559 -1.503086 -1.426948 H -5.419331 -0.048522 -0.938663 H -5.688306 -0.415876 -2.768915 NMA-30water-NPT-pos-1_07930 FINAL SINGLE POINT ENERGY -248.223811991898 Magnitude (Debye) : 3.82901 C -1.782261 -1.286312 -1.557332 H -1.726637 -2.194453 -0.930111 H -0.930888 -0.622503 -1.323602 H -1.539921 -1.767044 -2.490164 C -3.125110 -0.743694 -1.288550 O -3.286977 0.156489 -0.454252 N -4.158116 -1.535655 -1.727246 H -4.071964 -2.066162 -2.589325 C -5.451883 -0.816649 -1.748272 H -6.207196 -1.523889 -1.436332 H -5.391940 -0.049189 -0.950825 H -5.664315 -0.386400 -2.761670 NMA-30water-NPT-pos-1_07931 FINAL SINGLE POINT ENERGY -248.225872878849 Magnitude (Debye) : 3.74849 C -1.777786 -1.285594 -1.560128 H -1.716130 -2.196133 -0.950101 H -0.943865 -0.621728 -1.343070 H -1.526515 -1.748829 -2.498076 C -3.132106 -0.745542 -1.282410 O -3.283459 0.155278 -0.462546 N -4.160730 -1.538614 -1.732838 H -4.046195 -2.050517 -2.609301 C -5.453840 -0.825841 -1.751430 H -6.221323 -1.544581 -1.448418 H -5.366870 -0.052822 -0.969273 H -5.638467 -0.360240 -2.745485 NMA-30water-NPT-pos-1_07932 FINAL SINGLE POINT ENERGY -248.227126755151 Magnitude (Debye) : 3.66647 C -1.772574 -1.285753 -1.562817 H -1.704235 -2.194824 -0.964182 H -0.960099 -0.619617 -1.358914 H -1.518610 -1.727475 -2.515856 C -3.138747 -0.748227 -1.276219 O -3.280057 0.154204 -0.470886 N -4.163556 -1.540576 -1.738901 H -4.016417 -2.036403 -2.625004 C -5.455538 -0.835089 -1.754155 H -6.234759 -1.561346 -1.464327 H -5.345820 -0.059503 -0.991322 H -5.612567 -0.338221 -2.723166 NMA-30water-NPT-pos-1_07933 FINAL SINGLE POINT ENERGY -248.227703073606 Magnitude (Debye) : 3.58884 C -1.767160 -1.286907 -1.565725 H -1.690672 -2.192151 -0.971586 H -0.975204 -0.612723 -1.369291 H -1.517049 -1.703023 -2.541899 C -3.144746 -0.752109 -1.270417 O -3.276913 0.153515 -0.479005 N -4.166461 -1.541725 -1.745504 H -3.984085 -2.023209 -2.635001 C -5.457064 -0.844590 -1.756428 H -6.245245 -1.571558 -1.484544 H -5.330123 -0.068266 -1.013108 H -5.588548 -0.320287 -2.699097 NMA-30water-NPT-pos-1_07934 FINAL SINGLE POINT ENERGY -248.228285239263 Magnitude (Debye) : 3.52313 C -1.761976 -1.289145 -1.569205 H -1.675129 -2.189446 -0.972415 H -0.985894 -0.598554 -1.373097 H -1.522540 -1.675264 -2.572766 C -3.149867 -0.757491 -1.265378 O -3.274154 0.153431 -0.486673 N -4.169280 -1.542216 -1.752642 H -3.950781 -2.010828 -2.638857 C -5.458440 -0.854500 -1.758291 H -6.251972 -1.574289 -1.508826 H -5.320658 -0.077559 -1.030317 H -5.568172 -0.305703 -2.678256 NMA-30water-NPT-pos-1_07935 FINAL SINGLE POINT ENERGY -248.229291063786 Magnitude (Debye) : 3.47696 C -1.757219 -1.292405 -1.573508 H -1.657338 -2.187329 -0.967728 H -0.991655 -0.577090 -1.370334 H -1.535328 -1.644141 -2.604197 C -3.153929 -0.764557 -1.261352 O -3.271863 0.154096 -0.493727 N -4.171821 -1.542161 -1.760212 H -3.918001 -1.999746 -2.637341 C -5.459596 -0.864805 -1.759861 H -6.255738 -1.570448 -1.536282 H -5.317909 -0.086062 -1.039251 H -5.552745 -0.293614 -2.664762 NMA-30water-NPT-pos-1_07936 FINAL SINGLE POINT ENERGY -248.230318415146 Magnitude (Debye) : 3.45585 C -1.752846 -1.296419 -1.578694 H -1.637151 -2.185589 -0.959434 H -0.994875 -0.551134 -1.362108 H -1.554994 -1.610046 -2.632194 C -3.156791 -0.773320 -1.258428 O -3.270068 0.155553 -0.500095 N -4.173876 -1.541623 -1.768026 H -3.887018 -1.990955 -2.632269 C -5.460344 -0.875214 -1.761327 H -6.258796 -1.562606 -1.565582 H -5.322111 -0.093554 -1.037909 H -5.542935 -0.283740 -2.660494 NMA-30water-NPT-pos-1_07937 FINAL SINGLE POINT ENERGY -248.230750900102 Magnitude (Debye) : 3.46213 C -1.748702 -1.300787 -1.584627 H -1.614604 -2.183420 -0.950001 H -0.999307 -0.525097 -1.350250 H -1.580433 -1.573919 -2.653869 C -3.158361 -0.783613 -1.256529 O -3.268746 0.157723 -0.505804 N -4.175240 -1.540632 -1.775853 H -3.858869 -1.985709 -2.625994 C -5.460420 -0.885163 -1.762914 H -6.264250 -1.554362 -1.595287 H -5.333351 -0.101286 -1.026525 H -5.538786 -0.276696 -2.664627 NMA-30water-NPT-pos-1_07938 FINAL SINGLE POINT ENERGY -248.230594654561 Magnitude (Debye) : 3.49435 C -1.744662 -1.305089 -1.591011 H -1.589943 -2.179891 -0.942045 H -1.008282 -0.503295 -1.336806 H -1.609980 -1.537177 -2.667969 C -3.158602 -0.795110 -1.255447 O -3.267847 0.160425 -0.510959 N -4.175740 -1.539216 -1.783479 H -3.834486 -1.985148 -2.620675 C -5.459614 -0.893987 -1.764826 H -6.274749 -1.549136 -1.624268 H -5.351497 -0.111548 -1.007273 H -5.539854 -0.273672 -2.674340 NMA-30water-NPT-pos-1_07939 FINAL SINGLE POINT ENERGY -248.230179184708 Magnitude (Debye) : 3.54812 C -1.740710 -1.308967 -1.597456 H -1.563580 -2.174426 -0.937907 H -1.023671 -0.488727 -1.323637 H -1.641633 -1.501532 -2.675060 C -3.157539 -0.807375 -1.254898 O -3.267313 0.163400 -0.515721 N -4.175237 -1.537431 -1.790769 H -3.814887 -1.989932 -2.617573 C -5.457942 -0.901172 -1.767193 H -6.290828 -1.548770 -1.651991 H -5.376050 -0.126772 -0.983406 H -5.545371 -0.275759 -2.686082 NMA-30water-NPT-pos-1_07940 FINAL SINGLE POINT ENERGY -248.229507007336 Magnitude (Debye) : 3.61735 C -1.736953 -1.312161 -1.603542 H -1.536011 -2.167137 -0.939309 H -1.045555 -0.482517 -1.312157 H -1.673298 -1.468747 -2.677342 C -3.155252 -0.819926 -1.254569 O -3.267096 0.166357 -0.520272 N -4.173631 -1.535373 -1.797690 H -3.801269 -2.000048 -2.616747 C -5.455717 -0.906520 -1.770062 H -6.310126 -1.552970 -1.678441 H -5.406051 -0.148711 -0.958343 H -5.554382 -0.283390 -2.696660 NMA-30water-NPT-pos-1_07941 FINAL SINGLE POINT ENERGY -248.228447353137 Magnitude (Debye) : 3.69582 C -1.733597 -1.314536 -1.608906 H -1.507718 -2.158965 -0.947141 H -1.072275 -0.483733 -1.303163 H -1.703051 -1.440373 -2.678023 C -3.151874 -0.832295 -1.254174 O -3.267157 0.169003 -0.524785 N -4.170861 -1.533170 -1.804287 H -3.794866 -2.014883 -2.617292 C -5.453473 -0.910140 -1.773425 H -6.328273 -1.560040 -1.703789 H -5.440130 -0.177985 -0.934980 H -5.565858 -0.296073 -2.703891 NMA-30water-NPT-pos-1_07942 FINAL SINGLE POINT ENERGY -248.227059475914 Magnitude (Debye) : 3.77855 C -1.730926 -1.316094 -1.613333 H -1.479088 -2.151610 -0.961424 H -1.100668 -0.489462 -1.296722 H -1.729322 -1.417514 -2.680236 C -3.147581 -0.844073 -1.253479 O -3.267472 0.171077 -0.529408 N -4.166927 -1.530949 -1.810640 H -3.796621 -2.033494 -2.617898 C -5.451789 -0.912361 -1.777245 H -6.340693 -1.568174 -1.728109 H -5.476655 -0.213957 -0.915276 H -5.578803 -0.312342 -2.706902 NMA-30water-NPT-pos-1_07943 FINAL SINGLE POINT ENERGY -248.225680688751 Magnitude (Debye) : 3.86191 C -1.729251 -1.316969 -1.616832 H -1.450376 -2.147231 -0.981460 H -1.126616 -0.495314 -1.292225 H -1.750942 -1.400721 -2.685857 C -3.142575 -0.854931 -1.252324 O -3.268025 0.172361 -0.534250 N -4.161903 -1.528811 -1.816825 H -3.806871 -2.054948 -2.617394 C -5.451132 -0.913632 -1.781470 H -6.344060 -1.576389 -1.751336 H -5.513933 -0.254863 -0.900038 H -5.592350 -0.329872 -2.706168 NMA-30water-NPT-pos-1_07944 FINAL SINGLE POINT ENERGY -248.224795791264 Magnitude (Debye) : 3.94303 C -1.728835 -1.317364 -1.619621 H -1.421750 -2.147877 -1.006178 H -1.146052 -0.496662 -1.288737 H -1.767084 -1.389998 -2.694848 C -3.137069 -0.864637 -1.250623 O -3.268793 0.172695 -0.539382 N -4.155935 -1.526801 -1.822872 H -3.825177 -2.078538 -2.615076 C -5.451747 -0.914445 -1.786027 H -6.336970 -1.584890 -1.773345 H -5.550397 -0.298117 -0.888935 H -5.605813 -0.345727 -2.703302 NMA-30water-NPT-pos-1_07945 FINAL SINGLE POINT ENERGY -248.224794581708 Magnitude (Debye) : 4.01894 C -1.729764 -1.317434 -1.621995 H -1.393450 -2.154755 -1.034592 H -1.156352 -0.490619 -1.285703 H -1.777195 -1.384897 -2.705515 C -3.131259 -0.873043 -1.248356 O -3.269729 0.171969 -0.544831 N -4.149213 -1.524898 -1.828764 H -3.850361 -2.103883 -2.610762 C -5.453607 -0.915249 -1.790825 H -6.320036 -1.595064 -1.794078 H -5.584727 -0.340761 -0.880757 H -5.618684 -0.356803 -2.700511 NMA-30water-NPT-pos-1_07946 FINAL SINGLE POINT ENERGY -248.225497722370 Magnitude (Debye) : 4.08594 C -1.731859 -1.317201 -1.624167 H -1.366014 -2.167644 -1.066144 H -1.157320 -0.477621 -1.283557 H -1.781029 -1.384635 -2.715439 C -3.125312 -0.880079 -1.245563 O -3.270765 0.170134 -0.550589 N -4.141958 -1.523020 -1.834445 H -3.880707 -2.130861 -2.604599 C -5.456444 -0.916378 -1.795780 H -6.295603 -1.609232 -1.813656 H -5.615914 -0.380015 -0.873959 H -5.630560 -0.360485 -2.699699 NMA-30water-NPT-pos-1_07947 FINAL SINGLE POINT ENERGY -248.226382002335 Magnitude (Debye) : 4.14003 C -1.734685 -1.316576 -1.626206 H -1.340414 -2.184801 -1.100692 H -1.150970 -0.461231 -1.283647 H -1.778725 -1.388210 -2.722464 C -3.119380 -0.885748 -1.242346 O -3.271829 0.167199 -0.556614 N -4.134407 -1.521061 -1.839863 H -3.914246 -2.159366 -2.596721 C -5.459854 -0.917989 -1.800842 H -6.267075 -1.630090 -1.832452 H -5.643232 -0.413805 -0.867367 H -5.641036 -0.355345 -2.701498 NMA-30water-NPT-pos-1_07948 FINAL SINGLE POINT ENERGY -248.227066215760 Magnitude (Debye) : 4.17716 C -1.737667 -1.315469 -1.628074 H -1.317977 -2.203477 -1.138153 H -1.140347 -0.446361 -1.287525 H -1.770862 -1.394507 -2.725368 C -3.113596 -0.890130 -1.238862 O -3.272861 0.163232 -0.562831 N -4.126805 -1.518922 -1.845003 H -3.948997 -2.189002 -2.586900 C -5.463438 -0.920082 -1.806009 H -6.237754 -1.659714 -1.851054 H -5.666184 -0.441092 -0.860729 H -5.649654 -0.341573 -2.704796 NMA-30water-NPT-pos-1_07949 FINAL SINGLE POINT ENERGY -248.227525888687 Magnitude (Debye) : 4.19441 C -1.740224 -1.313868 -1.629708 H -1.300102 -2.220748 -1.178061 H -1.128335 -0.437390 -1.296243 H -1.758442 -1.402385 -2.724145 C -3.108085 -0.893375 -1.235319 O -3.273831 0.158366 -0.569136 N -4.119398 -1.516545 -1.849906 H -3.983075 -2.218885 -2.574423 C -5.466943 -0.922602 -1.811308 H -6.209563 -1.698307 -1.870112 H -5.684453 -0.461901 -0.854811 H -5.655960 -0.320896 -2.707121 NMA-30water-NPT-pos-1_07950 FINAL SINGLE POINT ENERGY -248.227510014688 Magnitude (Debye) : 4.19126 C -1.741863 -1.311859 -1.631079 H -1.287912 -2.234316 -1.219287 H -1.116949 -0.437057 -1.309994 H -1.742810 -1.410738 -2.719957 C -3.102960 -0.895705 -1.231968 O -3.274736 0.152796 -0.575396 N -4.112428 -1.513918 -1.854652 H -4.014716 -2.247746 -2.558307 C -5.470310 -0.925568 -1.816772 H -6.182485 -1.743405 -1.890107 H -5.697927 -0.477069 -0.851016 H -5.659644 -0.296024 -2.705634 NMA-30water-NPT-pos-1_07951 FINAL SINGLE POINT ENERGY -248.226917613193 Magnitude (Debye) : 4.17042 C -1.742255 -1.309609 -1.632222 H -1.281977 -2.243047 -1.260013 H -1.107011 -0.446049 -1.328051 H -1.725524 -1.418548 -2.714819 C -3.098316 -0.897395 -1.229087 O -3.275603 0.146764 -0.581457 N -4.106124 -1.511057 -1.859334 H -4.042284 -2.274288 -2.537731 C -5.473607 -0.929114 -1.822424 H -6.155228 -1.790291 -1.911197 H -5.706745 -0.487861 -0.850732 H -5.660642 -0.269928 -2.698128 NMA-30water-NPT-pos-1_07952 FINAL SINGLE POINT ENERGY -248.225734028866 Magnitude (Debye) : 4.13772 C -1.741263 -1.307344 -1.633263 H -1.282180 -2.247214 -1.297909 H -1.098013 -0.462939 -1.348852 H -1.708221 -1.424910 -2.711048 C -3.094223 -0.898750 -1.226959 O -3.276474 0.140550 -0.587154 N -4.100685 -1.507988 -1.864025 H -4.064321 -2.297617 -2.512414 C -5.476913 -0.933451 -1.828268 H -6.126491 -1.833408 -1.933227 H -5.711330 -0.495622 -0.854728 H -5.659160 -0.245203 -2.683658 NMA-30water-NPT-pos-1_07953 FINAL SINGLE POINT ENERGY -248.224108018369 Magnitude (Debye) : 4.10073 C -1.738950 -1.305328 -1.634420 H -1.287742 -2.248439 -1.330440 H -1.088154 -0.484403 -1.370184 H -1.692488 -1.429040 -2.710577 C -3.090716 -0.900066 -1.225852 O -3.277390 0.134438 -0.592320 N -4.096253 -1.504715 -1.868758 H -4.079648 -2.317591 -2.482783 C -5.480216 -0.938787 -1.834286 H -6.095909 -1.867876 -1.955854 H -5.712371 -0.501543 -0.862797 H -5.655634 -0.223627 -2.662762 NMA-30water-NPT-pos-1_07954 FINAL SINGLE POINT ENERGY -248.222437617558 Magnitude (Debye) : 4.06687 C -1.735536 -1.303828 -1.635997 H -1.297414 -2.249307 -1.355259 H -1.074745 -0.505945 -1.389537 H -1.679729 -1.430285 -2.714365 C -3.087785 -0.901581 -1.225979 O -3.278366 0.128693 -0.596803 N -4.092890 -1.501210 -1.873515 H -4.087466 -2.334935 -2.449906 C -5.483362 -0.945267 -1.840421 H -6.064383 -1.890563 -1.978712 H -5.710748 -0.506553 -0.873693 H -5.650646 -0.205926 -2.637350 NMA-30water-NPT-pos-1_07955 FINAL SINGLE POINT ENERGY -248.221397601555 Magnitude (Debye) : 4.04169 C -1.731289 -1.303057 -1.638314 H -1.309838 -2.252594 -1.370602 H -1.055254 -0.523375 -1.404653 H -1.671047 -1.428163 -2.722142 C -3.085380 -0.903439 -1.227481 O -3.279391 0.123532 -0.600477 N -4.090566 -1.497429 -1.878252 H -4.087411 -2.351026 -2.415236 C -5.486068 -0.952920 -1.846577 H -6.034021 -1.900675 -2.001570 H -5.707434 -0.511358 -0.885381 H -5.644834 -0.191784 -2.610360 NMA-30water-NPT-pos-1_07956 FINAL SINGLE POINT ENERGY -248.221309647960 Magnitude (Debye) : 4.02789 C -1.726378 -1.303096 -1.641635 H -1.323987 -2.260240 -1.375633 H -1.028835 -0.534660 -1.414125 H -1.667109 -1.422433 -2.732584 C -3.083425 -0.905664 -1.230408 O -3.280428 0.119110 -0.603256 N -4.089186 -1.493345 -1.882925 H -4.079587 -2.367346 -2.380189 C -5.487966 -0.961614 -1.852620 H -6.007922 -1.900008 -2.024488 H -5.703378 -0.516567 -0.895555 H -5.638787 -0.180124 -2.585145 NMA-30water-NPT-pos-1_07957 FINAL SINGLE POINT ENERGY -248.221970546458 Magnitude (Debye) : 4.02517 C -1.720778 -1.303891 -1.646090 H -1.339458 -2.272471 -1.370639 H -0.997279 -0.540865 -1.417662 H -1.668061 -1.413193 -2.743791 C -3.081832 -0.908159 -1.234722 O -3.281433 0.115507 -0.605107 N -4.088610 -1.489014 -1.887535 H -4.064546 -2.384718 -2.345738 C -5.488672 -0.971011 -1.858388 H -5.989808 -1.892756 -2.047920 H -5.699386 -0.522874 -0.902312 H -5.632931 -0.169713 -2.564675 NMA-30water-NPT-pos-1_07958 FINAL SINGLE POINT ENERGY -248.223009349087 Magnitude (Debye) : 4.03072 C -1.714317 -1.305330 -1.651658 H -1.356443 -2.287598 -1.357006 H -0.964483 -0.545309 -1.415887 H -1.673499 -1.400926 -2.753860 C -3.080513 -0.910716 -1.240304 O -3.282358 0.112738 -0.606039 N -4.088679 -1.484614 -1.892137 H -4.043282 -2.402713 -2.312257 C -5.487865 -0.980590 -1.863719 H -5.983320 -1.884426 -2.072655 H -5.696043 -0.531182 -0.904719 H -5.627442 -0.159881 -2.550785 NMA-30water-NPT-pos-1_07959 FINAL SINGLE POINT ENERGY -248.224504759911 Magnitude (Debye) : 4.04045 C -1.706825 -1.307338 -1.658176 H -1.375399 -2.302663 -1.336984 H -0.934895 -0.551782 -1.409881 H -1.682530 -1.386481 -2.761409 C -3.079384 -0.913053 -1.246973 O -3.283164 0.110756 -0.606108 N -4.089230 -1.480437 -1.896828 H -4.017220 -2.419662 -2.279723 C -5.485386 -0.989796 -1.868489 H -5.990823 -1.879544 -2.099413 H -5.693707 -0.542568 -0.903013 H -5.622243 -0.150981 -2.543830 NMA-30water-NPT-pos-1_07960 FINAL SINGLE POINT ENERGY -248.226347133363 Magnitude (Debye) : 4.05005 C -1.698269 -1.309900 -1.665377 H -1.396625 -2.314514 -1.313311 H -0.912101 -0.563126 -1.400801 H -1.693890 -1.370997 -2.765922 C -3.078370 -0.914840 -1.254510 O -3.283816 0.109471 -0.605401 N -4.090094 -1.476840 -1.901711 H -3.988153 -2.433333 -2.248140 C -5.481340 -0.998278 -1.872677 H -6.012084 -1.879124 -2.128159 H -5.692563 -0.558090 -0.898381 H -5.617088 -0.144278 -2.542874 NMA-30water-NPT-pos-1_07961 FINAL SINGLE POINT ENERGY -248.227831876043 Magnitude (Debye) : 4.05612 C -1.688811 -1.313052 -1.672927 H -1.420003 -2.320795 -1.288793 H -0.898039 -0.580565 -1.389632 H -1.706102 -1.355762 -2.767859 C -3.077410 -0.915733 -1.262678 O -3.284286 0.108760 -0.604031 N -4.091100 -1.474164 -1.906864 H -3.958101 -2.441887 -2.217892 C -5.476106 -1.006000 -1.876384 H -6.043855 -1.880153 -2.157688 H -5.692690 -0.578510 -0.892469 H -5.611675 -0.141373 -2.546223 NMA-30water-NPT-pos-1_07962 FINAL SINGLE POINT ENERGY -248.228287273549 Magnitude (Debye) : 4.05699 C -1.678815 -1.316839 -1.680479 H -1.444940 -2.320550 -1.265935 H -0.892718 -0.603540 -1.377020 H -1.717636 -1.342064 -2.768494 C -3.076460 -0.915405 -1.271236 O -3.284544 0.108480 -0.602122 N -4.092061 -1.472661 -1.912318 H -3.929073 -2.444641 -2.189859 C -5.470241 -1.013136 -1.879802 H -6.080877 -1.877704 -2.185948 H -5.694095 -0.604069 -0.886879 H -5.605725 -0.143530 -2.551978 NMA-30water-NPT-pos-1_07963 FINAL SINGLE POINT ENERGY -248.227593862444 Magnitude (Debye) : 4.05307 C -1.668806 -1.321301 -1.687738 H -1.470467 -2.314468 -1.246641 H -0.894245 -0.629820 -1.363143 H -1.727042 -1.331060 -2.769473 C -3.075484 -0.913568 -1.279958 O -3.284544 0.108482 -0.599805 N -4.092770 -1.472455 -1.918047 H -3.902806 -2.442443 -2.165319 C -5.464319 -1.019911 -1.883136 H -6.117497 -1.867582 -2.210790 H -5.696726 -0.634393 -0.882784 H -5.599025 -0.151169 -2.558450 NMA-30water-NPT-pos-1_07964 FINAL SINGLE POINT ENERGY -248.226131807673 Magnitude (Debye) : 4.04629 C -1.659407 -1.326447 -1.694515 H -1.495421 -2.304808 -1.232015 H -0.899198 -0.655914 -1.347675 H -1.733035 -1.323659 -2.772225 C -3.074457 -0.909995 -1.288646 O -3.284223 0.108623 -0.597201 N -4.093003 -1.473522 -1.923978 H -3.880541 -2.437569 -2.145724 C -5.458803 -1.026495 -1.886545 H -6.148951 -1.847800 -2.230610 H -5.700482 -0.668518 -0.880719 H -5.591446 -0.163618 -2.564421 NMA-30water-NPT-pos-1_07965 FINAL SINGLE POINT ENERGY -248.224539437590 Magnitude (Debye) : 4.03915 C -1.651248 -1.332217 -1.700759 H -1.518654 -2.295006 -1.222313 H -0.903584 -0.677980 -1.330008 H -1.734539 -1.320474 -2.777450 C -3.073361 -0.904554 -1.297152 O -3.283512 0.108781 -0.594421 N -4.092540 -1.475729 -1.930008 H -3.862945 -2.433146 -2.132436 C -5.453992 -1.032977 -1.890113 H -6.172110 -1.818943 -2.244707 H -5.705229 -0.705019 -0.880542 H -5.582953 -0.179091 -2.569255 NMA-30water-NPT-pos-1_07966 FINAL SINGLE POINT ENERGY -248.223416796449 Magnitude (Debye) : 4.03366 C -1.644823 -1.338434 -1.706517 H -1.539225 -2.288908 -1.217119 H -0.904365 -0.693246 -1.309848 H -1.730695 -1.321796 -2.784918 C -3.072191 -0.897237 -1.305394 O -3.282354 0.108868 -0.591560 N -4.091191 -1.478898 -1.936026 H -3.850205 -2.432138 -2.126453 C -5.450002 -1.039362 -1.893839 H -6.185914 -1.784007 -2.253479 H -5.710804 -0.742193 -0.881571 H -5.573609 -0.194897 -2.572874 NMA-30water-NPT-pos-1_07967 FINAL SINGLE POINT ENERGY -248.222920065762 Magnitude (Debye) : 4.03046 C -1.640372 -1.344793 -1.711820 H -1.556526 -2.289663 -1.215785 H -0.900848 -0.701262 -1.287961 H -1.720905 -1.327601 -2.793640 C -3.070951 -0.888178 -1.313371 O -3.280723 0.108844 -0.588685 N -4.088808 -1.482881 -1.941937 H -3.842274 -2.436189 -2.128217 C -5.446763 -1.045551 -1.897634 H -6.191582 -1.748013 -2.258498 H -5.716983 -0.778278 -0.882867 H -5.563527 -0.207912 -2.575523 NMA-30water-NPT-pos-1_07968 FINAL SINGLE POINT ENERGY -248.222837898080 Magnitude (Debye) : 4.02865 C -1.637868 -1.350940 -1.716594 H -1.570312 -2.298633 -1.217967 H -0.894790 -0.704019 -1.266382 H -1.704890 -1.337584 -2.802268 C -3.069646 -0.877655 -1.321161 O -3.278623 0.108718 -0.585843 N -4.085291 -1.487608 -1.947669 H -3.839082 -2.444940 -2.137565 C -5.444045 -1.051335 -1.901336 H -6.192420 -1.717242 -2.262365 H -5.723441 -0.811658 -0.883586 H -5.552825 -0.215284 -2.577380 NMA-30water-NPT-pos-1_07969 FINAL SINGLE POINT ENERGY -248.223390428414 Magnitude (Debye) : 4.02661 C -1.637119 -1.356599 -1.720655 H -1.580649 -2.314916 -1.223937 H -0.889179 -0.704853 -1.247830 H -1.682750 -1.351202 -2.809506 C -3.068275 -0.866079 -1.328907 O -3.276093 0.108542 -0.583053 N -4.080609 -1.493077 -1.953174 H -3.840555 -2.456246 -2.153836 C -5.441540 -1.056441 -1.904777 H -6.192694 -1.697768 -2.268122 H -5.729739 -0.841054 -0.883306 H -5.541604 -0.215238 -2.578134 NMA-30water-NPT-pos-1_07970 FINAL SINGLE POINT ENERGY -248.225189482372 Magnitude (Debye) : 4.02352 C -1.637894 -1.361650 -1.723776 H -1.587839 -2.335779 -1.234401 H -0.886758 -0.707055 -1.234788 H -1.654991 -1.367721 -2.814382 C -3.066834 -0.853953 -1.336794 O -3.273195 0.108395 -0.580321 N -4.074809 -1.499290 -1.958416 H -3.846434 -2.467138 -2.176073 C -5.439038 -1.060642 -1.907868 H -6.195404 -1.693359 -2.278107 H -5.735359 -0.865653 -0.882192 H -5.529993 -0.207611 -2.576790 NMA-30water-NPT-pos-1_07971 FINAL SINGLE POINT ENERGY -248.228028191611 Magnitude (Debye) : 4.02059 C -1.639988 -1.366128 -1.725782 H -1.592354 -2.357707 -1.250002 H -0.889089 -0.712933 -1.228801 H -1.622509 -1.386259 -2.816363 C -3.065309 -0.841820 -1.345016 O -3.269998 0.108360 -0.577648 N -4.068027 -1.506183 -1.963358 H -3.856082 -2.474941 -2.203247 C -5.436563 -1.063890 -1.910678 H -6.200203 -1.703868 -2.292867 H -5.739789 -0.885165 -0.880940 H -5.518223 -0.193850 -2.571868 NMA-30water-NPT-pos-1_07972 FINAL SINGLE POINT ENERGY -248.230825704334 Magnitude (Debye) : 4.02149 C -1.643256 -1.370158 -1.726616 H -1.594798 -2.377466 -1.270833 H -0.896195 -0.723377 -1.230116 H -1.586526 -1.405809 -2.815324 C -3.063678 -0.830208 -1.353740 O -3.266557 0.108503 -0.575040 N -4.060468 -1.513580 -1.967945 H -3.868399 -2.478059 -2.234439 C -5.434336 -1.066329 -1.913404 H -6.203472 -1.725525 -2.311042 H -5.742598 -0.899772 -0.880510 H -5.506651 -0.176459 -2.561904 NMA-30water-NPT-pos-1_07973 FINAL SINGLE POINT ENERGY -248.232625038791 Magnitude (Debye) : 4.03199 C -1.647608 -1.373913 -1.726368 H -1.595870 -2.392856 -1.296176 H -0.906525 -0.737749 -1.237582 H -1.548532 -1.425279 -2.811460 C -3.061905 -0.819582 -1.363080 O -3.262896 0.108853 -0.572519 N -4.052366 -1.521182 -1.972091 H -3.881893 -2.476259 -2.268988 C -5.432581 -1.068210 -1.916274 H -6.200432 -1.752798 -2.330283 H -5.743502 -0.910009 -0.881753 H -5.495720 -0.158209 -2.545971 NMA-30water-NPT-pos-1_07974 FINAL SINGLE POINT ENERGY -248.233049595805 Magnitude (Debye) : 4.05849 C -1.653008 -1.377569 -1.725281 H -1.596313 -2.403102 -1.324481 H -0.917169 -0.754050 -1.248769 H -1.510209 -1.443529 -2.805205 C -3.059951 -0.810307 -1.373072 O -3.259013 0.109393 -0.570139 N -4.043973 -1.528603 -1.975680 H -3.894874 -2.470456 -2.306563 C -5.431372 -1.069800 -1.919460 H -6.187291 -1.780297 -2.348300 H -5.742423 -0.916643 -0.885086 H -5.485902 -0.141432 -2.524034 NMA-30water-NPT-pos-1_07975 FINAL SINGLE POINT ENERGY -248.232332563727 Magnitude (Debye) : 4.10579 C -1.659442 -1.381267 -1.723711 H -1.596867 -2.408920 -1.353543 H -0.924484 -0.769473 -1.260453 H -1.473344 -1.459432 -2.797176 C -3.057788 -0.802636 -1.383673 O -3.254898 0.110065 -0.567989 N -4.035547 -1.535433 -1.978592 H -3.905697 -2.462047 -2.347103 C -5.430598 -1.071336 -1.923039 H -6.162330 -1.803916 -2.363518 H -5.739529 -0.920585 -0.890306 H -5.477635 -0.127562 -2.497058 NMA-30water-NPT-pos-1_07976 FINAL SINGLE POINT ENERGY -248.230868707790 Magnitude (Debye) : 4.17468 C -1.666841 -1.385048 -1.722044 H -1.598215 -2.412255 -1.380804 H -0.925347 -0.781501 -1.269535 H -1.439723 -1.471934 -2.788130 C -3.055408 -0.796706 -1.394770 O -3.250550 0.110776 -0.566192 N -4.027336 -1.541326 -1.980730 H -3.912976 -2.452012 -2.390559 C -5.429986 -1.073001 -1.926981 H -6.126181 -1.821364 -2.375376 H -5.735228 -0.922841 -0.896616 H -5.471288 -0.116954 -2.466912 NMA-30water-NPT-pos-1_07977 FINAL SINGLE POINT ENERGY -248.228838467156 Magnitude (Debye) : 4.26046 C -1.674975 -1.388798 -1.720577 H -1.600940 -2.415633 -1.403771 H -0.918693 -0.789206 -1.274110 H -1.410986 -1.480129 -2.778912 C -3.052826 -0.792543 -1.406184 O -3.245980 0.111413 -0.564897 N -4.019573 -1.546066 -1.982052 H -3.915698 -2.440197 -2.436562 C -5.429146 -1.074894 -1.931151 H -6.081705 -1.832428 -2.384470 H -5.730095 -0.924488 -0.902840 H -5.467119 -0.108960 -2.436087 NMA-30water-NPT-pos-1_07978 FINAL SINGLE POINT ENERGY -248.226016347949 Magnitude (Debye) : 4.35338 C -1.683398 -1.392278 -1.719458 H -1.605522 -2.421195 -1.420464 H -0.906286 -0.793809 -1.273969 H -1.388505 -1.483350 -2.770368 C -3.050075 -0.790072 -1.417685 O -3.241221 0.111853 -0.564265 N -4.012464 -1.549579 -1.982594 H -3.913251 -2.425236 -2.484192 C -5.427618 -1.076998 -1.935312 H -6.033624 -1.839030 -2.392562 H -5.724767 -0.926654 -0.907795 H -5.465256 -0.102295 -2.407278 NMA-30water-NPT-pos-1_07979 FINAL SINGLE POINT ENERGY -248.222665328953 Magnitude (Debye) : 4.44108 C -1.691524 -1.395250 -1.718694 H -1.612377 -2.429745 -1.429787 H -0.891966 -0.797990 -1.270174 H -1.373287 -1.481256 -2.763269 C -3.047207 -0.789136 -1.429003 O -3.236316 0.111980 -0.564457 N -4.006187 -1.551899 -1.982462 H -3.905389 -2.405146 -2.532080 C -5.424952 -1.079156 -1.939154 H -5.987677 -1.844766 -2.402291 H -5.719825 -0.930484 -0.910684 H -5.465691 -0.095647 -2.382899 NMA-30water-NPT-pos-1_07980 FINAL SINGLE POINT ENERGY -248.220019408230 Magnitude (Debye) : 4.51202 C -1.698754 -1.397609 -1.718214 H -1.621869 -2.440350 -1.431666 H -0.880032 -0.804572 -1.264195 H -1.365914 -1.473907 -2.758247 C -3.044288 -0.789505 -1.439836 O -3.231314 0.111684 -0.565624 N -4.000885 -1.553103 -1.981807 H -3.892200 -2.378156 -2.578731 C -5.420814 -1.081140 -1.942372 H -5.949110 -1.853413 -2.416273 H -5.715703 -0.937076 -0.911373 H -5.468281 -0.088336 -2.364672 NMA-30water-NPT-pos-1_07981 FINAL SINGLE POINT ENERGY -248.219190559315 Magnitude (Debye) : 4.55801 C -1.704597 -1.399420 -1.717921 H -1.634274 -2.450743 -1.426934 H -0.873863 -0.815502 -1.257239 H -1.366515 -1.461777 -2.755769 C -3.041375 -0.790896 -1.449863 O -3.226250 0.110871 -0.567888 N -3.996651 -1.553266 -1.980791 H -3.874051 -2.343335 -2.622864 C -5.415089 -1.082809 -1.944786 H -5.920925 -1.866593 -2.435675 H -5.712642 -0.947368 -0.910413 H -5.472748 -0.080713 -2.353424 NMA-30water-NPT-pos-1_07982 FINAL SINGLE POINT ENERGY -248.220129658834 Magnitude (Debye) : 4.57514 C -1.708735 -1.400866 -1.717729 H -1.649680 -2.458269 -1.417053 H -0.875164 -0.831402 -1.249922 H -1.374767 -1.445712 -2.756116 C -3.038502 -0.792987 -1.458746 O -3.221127 0.109466 -0.571339 N -3.993511 -1.552428 -1.979555 H -3.851541 -2.300838 -2.663673 C -5.407904 -1.084228 -1.946418 H -5.903115 -1.882358 -2.459270 H -5.710692 -0.962010 -0.908832 H -5.478665 -0.074075 -2.349122 NMA-30water-NPT-pos-1_07983 FINAL SINGLE POINT ENERGY -248.221911571087 Magnitude (Debye) : 4.56373 C -1.711057 -1.402179 -1.717599 H -1.667926 -2.460838 -1.403795 H -0.883702 -0.851494 -1.242158 H -1.389934 -1.426838 -2.759344 C -3.035672 -0.795443 -1.466150 O -3.215921 0.107420 -0.576024 N -3.991429 -1.550607 -1.978211 H -3.825450 -2.251817 -2.700938 C -5.399548 -1.085635 -1.947464 H -5.893528 -1.896184 -2.483928 H -5.709763 -0.981252 -0.907798 H -5.485483 -0.070186 -2.351060 NMA-30water-NPT-pos-1_07984 FINAL SINGLE POINT ENERGY -248.223810783266 Magnitude (Debye) : 4.52726 C -1.711675 -1.403586 -1.717569 H -1.688597 -2.457576 -1.388966 H -0.897331 -0.873758 -1.233167 H -1.410935 -1.406440 -2.765207 C -3.032870 -0.797943 -1.471773 O -3.210600 0.104721 -0.581943 N -3.990322 -1.547826 -1.976855 H -3.796696 -2.198051 -2.734975 C -5.390377 -1.087303 -1.948188 H -5.889358 -1.903317 -2.506058 H -5.709710 -1.004897 -0.908303 H -5.492582 -0.070654 -2.358103 NMA-30water-NPT-pos-1_07985 FINAL SINGLE POINT ENERGY -248.225452166977 Magnitude (Debye) : 4.47044 C -1.710895 -1.405264 -1.717777 H -1.711076 -2.449097 -1.374174 H -0.912390 -0.895312 -1.221637 H -1.436415 -1.385853 -2.773076 C -3.030068 -0.800217 -1.475376 O -3.205150 0.101409 -0.589041 N -3.990068 -1.544148 -1.975592 H -3.766361 -2.141459 -2.766318 C -5.380753 -1.089436 -1.948843 H -5.888198 -1.900565 -2.522826 H -5.710409 -1.032315 -0.910928 H -5.499358 -0.076421 -2.368916 NMA-30water-NPT-pos-1_07986 FINAL SINGLE POINT ENERGY -248.226678664386 Magnitude (Debye) : 4.39677 C -1.709132 -1.407300 -1.718426 H -1.734632 -2.437409 -1.360677 H -0.924723 -0.913164 -1.206215 H -1.464806 -1.366362 -2.781936 C -3.027243 -0.802076 -1.476810 O -3.199584 0.097577 -0.597197 N -3.990506 -1.539701 -1.974572 H -3.735764 -2.083698 -2.795253 C -5.371025 -1.092133 -1.949615 H -5.888508 -1.887036 -2.532801 H -5.711798 -1.062521 -0.915745 H -5.505297 -0.087448 -2.382142 NMA-30water-NPT-pos-1_07987 FINAL SINGLE POINT ENERGY -248.227203252508 Magnitude (Debye) : 4.30858 C -1.706767 -1.409640 -1.719710 H -1.758486 -2.425467 -1.349310 H -0.931303 -0.925274 -1.186422 H -1.494365 -1.349129 -2.790537 C -3.024377 -0.803431 -1.476042 O -3.193946 0.093387 -0.606221 N -3.991426 -1.534681 -1.973994 H -3.706531 -2.026057 -2.821457 C -5.361516 -1.095380 -1.950600 H -5.889797 -1.864262 -2.536196 H -5.713886 -1.094277 -0.922343 H -5.510026 -0.102634 -2.396530 NMA-30water-NPT-pos-1_07988 FINAL SINGLE POINT ENERGY -248.226497065740 Magnitude (Debye) : 4.20729 C -1.704024 -1.412091 -1.721696 H -1.781856 -2.416368 -1.340584 H -0.931610 -0.931418 -1.163529 H -1.523234 -1.335125 -2.797694 C -3.021465 -0.804320 -1.473175 O -3.188312 0.089067 -0.615855 N -3.992582 -1.529324 -1.974097 H -3.680500 -1.969584 -2.844076 C -5.352511 -1.099045 -1.951784 H -5.892667 -1.835983 -2.534871 H -5.716697 -1.126193 -0.929966 H -5.513346 -0.119937 -2.410999 NMA-30water-NPT-pos-1_07989 FINAL SINGLE POINT ENERGY -248.224245232639 Magnitude (Debye) : 4.09481 C -1.700955 -1.414398 -1.724268 H -1.803929 -2.412382 -1.334916 H -0.927644 -0.933148 -1.140615 H -1.549550 -1.325083 -2.802624 C -3.018512 -0.804909 -1.468448 O -3.182774 0.084912 -0.625769 N -3.993700 -1.523871 -1.975109 H -3.659449 -1.915344 -2.862202 C -5.344255 -1.102904 -1.953050 H -5.898631 -1.807497 -2.532005 H -5.720202 -1.156827 -0.937720 H -5.515202 -0.136723 -2.424615 NMA-30water-NPT-pos-1_07990 FINAL SINGLE POINT ENERGY -248.221088145441 Magnitude (Debye) : 3.97534 C -1.697530 -1.416372 -1.727154 H -1.823804 -2.414214 -1.332877 H -0.922574 -0.932925 -1.121600 H -1.571583 -1.319454 -2.805170 C -3.015512 -0.805483 -1.462229 O -3.177422 0.081272 -0.635577 N -3.994505 -1.518527 -1.977186 H -3.644759 -1.864640 -2.875437 C -5.336957 -1.106692 -1.954225 H -5.909390 -1.784283 -2.531135 H -5.724230 -1.184766 -0.944785 H -5.515633 -0.150324 -2.436508 NMA-30water-NPT-pos-1_07991 FINAL SINGLE POINT ENERGY -248.218259130390 Magnitude (Debye) : 3.85568 C -1.693747 -1.417965 -1.730005 H -1.840460 -2.420910 -1.335247 H -0.919191 -0.933092 -1.109978 H -1.587889 -1.318387 -2.805840 C -3.012434 -0.806421 -1.454979 O -3.172326 0.078531 -0.644857 N -3.994740 -1.513444 -1.980369 H -3.637071 -1.819002 -2.884364 C -5.330853 -1.110212 -1.955192 H -5.925527 -1.770068 -2.534635 H -5.728436 -1.208729 -0.950590 H -5.514691 -0.158676 -2.445756 NMA-30water-NPT-pos-1_07992 FINAL SINGLE POINT ENERGY -248.216494845388 Magnitude (Debye) : 3.74632 C -1.689684 -1.419279 -1.732499 H -1.852819 -2.430445 -1.342811 H -0.918953 -0.935210 -1.107896 H -1.597430 -1.321745 -2.805635 C -3.009218 -0.808146 -1.447205 O -3.167523 0.077075 -0.653187 N -3.994203 -1.508716 -1.984573 H -3.636123 -1.780052 -2.890686 C -5.326269 -1.113399 -1.955979 H -5.945397 -1.765467 -2.542525 H -5.732330 -1.227664 -0.954882 H -5.512423 -0.160849 -2.451325 NMA-30water-NPT-pos-1_07993 FINAL SINGLE POINT ENERGY -248.215948117990 Magnitude (Debye) : 3.66044 C -1.685515 -1.420516 -1.734433 H -1.859892 -2.440584 -1.356046 H -0.921598 -0.939755 -1.115704 H -1.599662 -1.329147 -2.805705 C -3.005795 -0.811060 -1.439409 O -3.163037 0.077242 -0.660195 N -3.992785 -1.504393 -1.989610 H -3.640857 -1.749283 -2.896953 C -5.323605 -1.116301 -1.956761 H -5.965338 -1.768319 -2.552668 H -5.735379 -1.240830 -0.957681 H -5.508894 -0.157192 -2.452132 NMA-30water-NPT-pos-1_07994 FINAL SINGLE POINT ENERGY -248.216622019598 Magnitude (Debye) : 3.61194 C -1.681502 -1.421932 -1.735801 H -1.860932 -2.449625 -1.374871 H -0.925113 -0.946050 -1.131872 H -1.594568 -1.340025 -2.806948 C -3.002110 -0.815468 -1.432028 O -3.158877 0.079271 -0.665607 N -3.990484 -1.500501 -1.995257 H -3.649781 -1.727815 -2.905771 C -5.323219 -1.118987 -1.957762 H -5.981093 -1.775201 -2.562076 H -5.737118 -1.247842 -0.959149 H -5.504250 -0.149070 -2.447241 NMA-30water-NPT-pos-1_07995 FINAL SINGLE POINT ENERGY -248.218631928428 Magnitude (Debye) : 3.61059 C -1.677957 -1.423789 -1.736805 H -1.855548 -2.456831 -1.398545 H -0.926061 -0.952434 -1.153303 H -1.582653 -1.353666 -2.809682 C -2.998148 -0.821507 -1.425381 O -3.155046 0.083248 -0.669286 N -3.987380 -1.497053 -2.001336 H -3.661494 -1.716178 -2.918666 C -5.325309 -1.121484 -1.959155 H -5.989271 -1.782866 -2.568202 H -5.737231 -1.248689 -0.959429 H -5.498764 -0.138354 -2.436090 NMA-30water-NPT-pos-1_07996 FINAL SINGLE POINT ENERGY -248.221872291613 Magnitude (Debye) : 3.65867 C -1.675163 -1.426299 -1.737804 H -1.843741 -2.462559 -1.425720 H -0.920548 -0.956838 -1.176236 H -1.564899 -1.369228 -2.813563 C -2.993950 -0.829102 -1.419640 O -3.151535 0.089078 -0.671254 N -3.983616 -1.494064 -2.007780 H -3.675079 -1.714212 -2.935193 C -5.329856 -1.123759 -1.961010 H -5.988187 -1.789055 -2.569657 H -5.735598 -1.243732 -0.958541 H -5.492871 -0.126902 -2.418691 NMA-30water-NPT-pos-1_07997 FINAL SINGLE POINT ENERGY -248.225744338476 Magnitude (Debye) : 3.74963 C -1.673242 -1.429554 -1.739168 H -1.825882 -2.468106 -1.454603 H -0.905930 -0.957837 -1.197702 H -1.542687 -1.385743 -2.817775 C -2.989614 -0.837966 -1.414830 O -3.148327 0.096488 -0.671673 N -3.979383 -1.491547 -2.014634 H -3.690113 -1.721166 -2.952971 C -5.336613 -1.125715 -1.963268 H -5.978153 -1.792875 -2.566487 H -5.732287 -1.233672 -0.956377 H -5.487155 -0.116178 -2.395711 NMA-30water-NPT-pos-1_07998 FINAL SINGLE POINT ENERGY -248.228893272285 Magnitude (Debye) : 3.87055 C -1.672028 -1.433476 -1.741139 H -1.802617 -2.475246 -1.483215 H -0.882509 -0.955662 -1.216749 H -1.517685 -1.402138 -2.821377 C -2.985284 -0.847646 -1.410858 O -3.145399 0.105066 -0.670820 N -3.974913 -1.489500 -2.021990 H -3.706338 -1.735925 -2.968681 C -5.345124 -1.127198 -1.965724 H -5.961453 -1.794961 -2.560212 H -5.727492 -1.219514 -0.952789 H -5.482296 -0.107029 -2.368460 NMA-30water-NPT-pos-1_07999 FINAL SINGLE POINT ENERGY -248.230012949864 Magnitude (Debye) : 4.00582 C -1.671072 -1.437857 -1.743770 H -1.774741 -2.485467 -1.509700 H -0.853752 -0.952267 -1.234382 H -1.491711 -1.417295 -2.823645 C -2.981116 -0.857592 -1.407551 O -3.142709 0.114312 -0.669033 N -3.970459 -1.487883 -2.029891 H -3.723307 -1.757272 -2.979360 C -5.354752 -1.127990 -1.968030 H -5.941976 -1.797382 -2.553605 H -5.721451 -1.202510 -0.947732 H -5.478995 -0.099635 -2.338761 NMA-30water-NPT-pos-1_08000 FINAL SINGLE POINT ENERGY -248.228969280591 Magnitude (Debye) : 4.14066 C -1.669775 -1.442489 -1.746981 H -1.743124 -2.499148 -1.532595 H -0.824760 -0.950350 -1.252347 H -1.466592 -1.430149 -2.824302 C -2.977253 -0.867232 -1.404702 O -3.140191 0.123697 -0.666671 N -3.966272 -1.486600 -2.038261 H -3.740210 -1.784098 -2.983341 C -5.364760 -1.127848 -1.969746 H -5.924282 -1.802971 -2.549955 H -5.714381 -1.184093 -0.941368 H -5.477881 -0.093594 -2.308774 NMA-30water-NPT-pos-1_08001 FINAL SINGLE POINT ENERGY -248.226735824378 Magnitude (Debye) : 4.26366 C -1.667576 -1.447282 -1.750635 H -1.708731 -2.515145 -1.550957 H -0.800314 -0.952180 -1.271896 H -1.444037 -1.439808 -2.823620 C -2.973803 -0.876046 -1.402110 O -3.137760 0.132711 -0.664073 N -3.962572 -1.485495 -2.046890 H -3.755913 -1.815568 -2.980589 C -5.374453 -1.126608 -1.970467 H -5.912048 -1.813802 -2.551639 H -5.706471 -1.165809 -0.934089 H -5.479454 -0.088141 -2.280758 NMA-30water-NPT-pos-1_08002 FINAL SINGLE POINT ENERGY -248.224422988558 Magnitude (Debye) : 4.36789 C -1.664065 -1.452294 -1.754595 H -1.672707 -2.531086 -1.564332 H -0.783569 -0.958886 -1.293188 H -1.425539 -1.445647 -2.822385 C -2.970835 -0.883612 -1.399616 O -3.135323 0.140902 -0.661544 N -3.959542 -1.484360 -2.055460 H -3.769149 -1.851202 -2.972463 C -5.383330 -1.124311 -1.969978 H -5.906647 -1.829440 -2.558637 H -5.697927 -1.149205 -0.926414 H -5.484054 -0.082479 -2.256831 NMA-30water-NPT-pos-1_08003 FINAL SINGLE POINT ENERGY -248.222357072634 Magnitude (Debye) : 4.45058 C -1.659054 -1.457676 -1.758754 H -1.636413 -2.544221 -1.572643 H -0.775483 -0.970220 -1.315215 H -1.412305 -1.447362 -2.821757 C -2.968384 -0.889638 -1.397124 O -3.132802 0.147892 -0.659334 N -3.957324 -1.482956 -2.063615 H -3.778781 -1.890770 -2.960934 C -5.391126 -1.121215 -1.968312 H -5.907024 -1.846547 -2.568295 H -5.689006 -1.135689 -0.918848 H -5.491839 -0.076137 -2.238728 NMA-30water-NPT-pos-1_08004 FINAL SINGLE POINT ENERGY -248.220743802306 Magnitude (Debye) : 4.51210 C -1.652600 -1.463606 -1.763058 H -1.601356 -2.552329 -1.576086 H -0.774702 -0.984582 -1.335985 H -1.405219 -1.444987 -2.823007 C -2.966455 -0.893973 -1.394614 O -3.130140 0.153394 -0.657636 N -3.956007 -1.481055 -2.071050 H -3.784054 -1.933932 -2.947497 C -5.397743 -1.117669 -1.965680 H -5.910923 -1.860338 -2.576649 H -5.680020 -1.126369 -0.911749 H -5.502775 -0.069251 -2.227602 NMA-30water-NPT-pos-1_08005 FINAL SINGLE POINT ENERGY -248.220042279803 Magnitude (Debye) : 4.55421 C -1.644995 -1.470223 -1.767520 H -1.569032 -2.554390 -1.575044 H -0.777819 -0.999251 -1.352875 H -1.404823 -1.438856 -2.827167 C -2.965033 -0.896601 -1.392136 O -3.127312 0.157212 -0.656586 N -3.955629 -1.478482 -2.077577 H -3.784758 -1.979778 -2.932296 C -5.403153 -1.113961 -1.962346 H -5.916255 -1.866576 -2.580117 H -5.671313 -1.121913 -0.905292 H -5.516623 -0.062625 -2.223919 NMA-30water-NPT-pos-1_08006 FINAL SINGLE POINT ENERGY -248.220623962968 Magnitude (Debye) : 4.57842 C -1.636700 -1.477568 -1.772211 H -1.540740 -2.550900 -1.570016 H -0.780311 -1.010961 -1.363251 H -1.411298 -1.429558 -2.834660 C -2.964093 -0.897629 -1.389800 O -3.124318 0.159242 -0.656266 N -3.956175 -1.475149 -2.083141 H -3.781221 -2.026571 -2.914094 C -5.407346 -1.110230 -1.958543 H -5.921846 -1.862864 -2.576564 H -5.663229 -1.122489 -0.899485 H -5.532954 -0.057538 -2.227451 NMA-30water-NPT-pos-1_08007 FINAL SINGLE POINT ENERGY -248.222590865066 Magnitude (Debye) : 4.58531 C -1.628195 -1.485514 -1.777218 H -1.517409 -2.543867 -1.561537 H -0.778337 -1.016930 -1.365396 H -1.424431 -1.417883 -2.845045 C -2.963605 -0.897254 -1.387760 O -3.121183 0.159465 -0.656706 N -3.957586 -1.471042 -2.087767 H -3.774153 -2.071983 -2.891040 C -5.410305 -1.106458 -1.954424 H -5.927670 -1.849178 -2.565708 H -5.656064 -1.127755 -0.894229 H -5.551156 -0.055341 -2.237351 NMA-30water-NPT-pos-1_08008 FINAL SINGLE POINT ENERGY -248.225365197134 Magnitude (Debye) : 4.57468 C -1.619807 -1.493703 -1.782566 H -1.499506 -2.536390 -1.550116 H -0.770770 -1.016019 -1.359439 H -1.443563 -1.404779 -2.857018 C -2.963521 -0.895739 -1.386182 O -3.117929 0.157932 -0.657894 N -3.959757 -1.466192 -2.091488 H -3.764452 -2.113629 -2.861644 C -5.411974 -1.102493 -1.950029 H -5.934810 -1.827884 -2.549121 H -5.650016 -1.136900 -0.889373 H -5.570457 -0.057016 -2.252292 NMA-30water-NPT-pos-1_08009 FINAL SINGLE POINT ENERGY -248.227800396053 Magnitude (Debye) : 4.54603 C -1.611642 -1.501588 -1.788165 H -1.487067 -2.531760 -1.536247 H -0.759832 -1.009202 -1.347597 H -1.467574 -1.391310 -2.868728 C -2.963770 -0.893377 -1.385228 O -3.114563 0.154759 -0.659776 N -3.962547 -1.460633 -2.094294 H -3.753058 -2.149633 -2.825421 C -5.412235 -1.098099 -1.945285 H -5.945221 -1.803290 -2.529852 H -5.645138 -1.148728 -0.884756 H -5.589952 -0.062826 -2.270634 NMA-30water-NPT-pos-1_08010 FINAL SINGLE POINT ENERGY -248.229455163543 Magnitude (Debye) : 4.49920 C -1.603668 -1.508586 -1.793813 H -1.479874 -2.532212 -1.520568 H -0.749744 -0.998939 -1.333427 H -1.494923 -1.378598 -2.878310 C -2.964244 -0.890473 -1.385034 O -3.111067 0.150108 -0.662265 N -3.965784 -1.454379 -2.096125 H -3.740864 -2.179044 -2.783064 C -5.410951 -1.093046 -1.940053 H -5.961073 -1.780465 -2.511472 H -5.641344 -1.161766 -0.880223 H -5.608679 -0.072158 -2.290629 NMA-30water-NPT-pos-1_08011 FINAL SINGLE POINT ENERGY -248.230608193175 Magnitude (Debye) : 4.43545 C -1.595861 -1.514274 -1.799231 H -1.477670 -2.537929 -1.504074 H -0.744654 -0.988050 -1.320640 H -1.523781 -1.367751 -2.884412 C -2.964813 -0.887327 -1.385713 O -3.107414 0.144183 -0.665244 N -3.969303 -1.447423 -2.096892 H -3.728682 -2.202028 -2.736270 C -5.408072 -1.087252 -1.934249 H -5.983506 -1.763323 -2.496514 H -5.638449 -1.174410 -0.875639 H -5.625719 -0.083592 -2.310609 NMA-30water-NPT-pos-1_08012 FINAL SINGLE POINT ENERGY -248.231103938340 Magnitude (Debye) : 4.35897 C -1.588303 -1.518481 -1.804109 H -1.480227 -2.546968 -1.488194 H -0.747205 -0.978802 -1.312164 H -1.552204 -1.359751 -2.886562 C -2.965333 -0.884234 -1.387355 O -3.103581 0.137222 -0.668565 N -3.972960 -1.439747 -2.096516 H -3.717252 -2.219798 -2.687373 C -5.403762 -1.080893 -1.927946 H -6.011344 -1.752975 -2.485163 H -5.636237 -1.185065 -0.870908 H -5.640281 -0.095224 -2.329136 NMA-30water-NPT-pos-1_08013 FINAL SINGLE POINT ENERGY -248.230599700286 Magnitude (Debye) : 4.27800 C -1.581219 -1.521269 -1.808160 H -1.487267 -2.556175 -1.474587 H -0.757943 -0.972392 -1.309623 H -1.578331 -1.355362 -2.885275 C -2.965661 -0.881473 -1.390032 O -3.099558 0.129498 -0.672058 N -3.976644 -1.431360 -2.094964 H -3.707282 -2.234203 -2.638842 C -5.398425 -1.074351 -1.921370 H -6.040994 -1.747757 -2.475384 H -5.634495 -1.192269 -0.865976 H -5.651746 -0.105120 -2.345043 NMA-30water-NPT-pos-1_08014 FINAL SINGLE POINT ENERGY -248.229060633321 Magnitude (Debye) : 4.20409 C -1.574983 -1.522857 -1.811176 H -1.498322 -2.562450 -1.464756 H -0.775209 -0.968694 -1.313110 H -1.600551 -1.355070 -2.881915 C -2.965672 -0.879306 -1.393805 O -3.095359 0.121307 -0.675529 N -3.980265 -1.422336 -2.092285 H -3.699553 -2.247045 -2.592760 C -5.392616 -1.068048 -1.914800 H -6.067747 -1.744788 -2.464340 H -5.633037 -1.194772 -0.860812 H -5.659646 -0.111763 -2.357392 NMA-30water-NPT-pos-1_08015 FINAL SINGLE POINT ENERGY -248.226947024089 Magnitude (Debye) : 4.14881 C -1.570098 -1.523542 -1.813094 H -1.512667 -2.563743 -1.459676 H -0.795346 -0.966213 -1.321199 H -1.617617 -1.359093 -2.878342 C -2.965260 -0.877960 -1.398720 O -3.091016 0.112960 -0.678779 N -3.983746 -1.412859 -2.088627 H -3.695044 -2.259379 -2.550483 C -5.386909 -1.062300 -1.908465 H -6.087369 -1.741551 -2.449797 H -5.631694 -1.191582 -0.855359 H -5.663626 -0.114307 -2.365413 NMA-30water-NPT-pos-1_08016 FINAL SINGLE POINT ENERGY -248.225063835999 Magnitude (Debye) : 4.11989 C -1.567133 -1.523625 -1.814017 H -1.529349 -2.559573 -1.459565 H -0.813389 -0.962387 -1.331319 H -1.628687 -1.367427 -2.876399 C -2.964348 -0.877603 -1.404797 O -3.086568 0.104756 -0.681616 N -3.987011 -1.403232 -2.084217 H -3.694940 -2.271180 -2.512637 C -5.381800 -1.057240 -1.902497 H -6.097103 -1.736703 -2.430810 H -5.630295 -1.181992 -0.849488 H -5.663433 -0.112592 -2.368485 NMA-30water-NPT-pos-1_08017 FINAL SINGLE POINT ENERGY -248.224273030270 Magnitude (Debye) : 4.11880 C -1.566599 -1.523308 -1.814178 H -1.547264 -2.551164 -1.463797 H -0.824559 -0.954563 -1.340711 H -1.633275 -1.379903 -2.877383 C -2.962871 -0.878313 -1.412007 O -3.082047 0.096958 -0.683875 N -3.989985 -1.393838 -2.079319 H -3.700449 -2.281609 -2.479408 C -5.377630 -1.052814 -1.896911 H -6.096053 -1.730276 -2.407818 H -5.628641 -1.165599 -0.842982 H -5.658942 -0.106976 -2.366205 NMA-30water-NPT-pos-1_08018 FINAL SINGLE POINT ENERGY -248.224870943274 Magnitude (Debye) : 4.14117 C -1.568764 -1.522575 -1.813849 H -1.565269 -2.541184 -1.470973 H -0.826346 -0.941547 -1.347815 H -1.631188 -1.396207 -2.881666 C -2.960762 -0.880047 -1.420241 O -3.077459 0.089764 -0.685442 N -3.992609 -1.385075 -2.074189 H -3.712496 -2.289630 -2.450879 C -5.374538 -1.048797 -1.891592 H -6.085265 -1.723614 -2.382487 H -5.626484 -1.142319 -0.835593 H -5.650209 -0.098108 -2.358496 NMA-30water-NPT-pos-1_08019 FINAL SINGLE POINT ENERGY -248.226187341979 Magnitude (Debye) : 4.17896 C -1.573549 -1.521163 -1.813243 H -1.582285 -2.533033 -1.479200 H -0.819806 -0.924711 -1.353094 H -1.622487 -1.415880 -2.888593 C -2.957952 -0.882629 -1.429304 O -3.072785 0.083287 -0.686267 N -3.994858 -1.377292 -2.069048 H -3.731461 -2.294621 -2.427236 C -5.372441 -1.044825 -1.886303 H -6.067596 -1.719174 -2.357399 H -5.623536 -1.112419 -0.827155 H -5.637546 -0.086749 -2.345713 NMA-30water-NPT-pos-1_08020 FINAL SINGLE POINT ENERGY -248.227507502769 Magnitude (Debye) : 4.22327 C -1.580571 -1.518697 -1.812515 H -1.597389 -2.529624 -1.486576 H -0.808857 -0.907536 -1.358502 H -1.607523 -1.438317 -2.896682 C -2.954383 -0.885769 -1.438917 O -3.067991 0.077554 -0.686362 N -3.996761 -1.370754 -2.064069 H -3.757063 -2.296739 -2.408822 C -5.371087 -1.040449 -1.880717 H -6.047146 -1.719999 -2.335500 H -5.619520 -1.076555 -0.817712 H -5.621572 -0.073653 -2.328708 NMA-30water-NPT-pos-1_08021 FINAL SINGLE POINT ENERGY -248.228708454908 Magnitude (Debye) : 4.26680 C -1.589298 -1.514946 -1.811798 H -1.609857 -2.532022 -1.491719 H -0.798281 -0.894015 -1.366151 H -1.587001 -1.462777 -2.904042 C -2.950034 -0.889097 -1.448747 O -3.063044 0.072519 -0.685802 N -3.998406 -1.365629 -2.059383 H -3.788395 -2.296965 -2.396090 C -5.370178 -1.035237 -1.874496 H -6.027979 -1.728563 -2.319155 H -5.614236 -1.035815 -0.807595 H -5.603225 -0.059516 -2.308822 NMA-30water-NPT-pos-1_08022 FINAL SINGLE POINT ENERGY -248.229793828442 Magnitude (Debye) : 4.30504 C -1.599181 -1.509988 -1.811224 H -1.619192 -2.538794 -1.494036 H -0.791982 -0.887211 -1.377288 H -1.562014 -1.488418 -2.908841 C -2.944958 -0.892220 -1.458446 O -3.057922 0.068085 -0.684702 N -3.999923 -1.362002 -2.055083 H -3.824078 -2.296774 -2.389502 C -5.369525 -1.028918 -1.867402 H -6.012452 -1.745160 -2.309063 H -5.607616 -0.991721 -0.797371 H -5.583694 -0.044951 -2.287804 NMA-30water-NPT-pos-1_08023 FINAL SINGLE POINT ENERGY -248.230179664003 Magnitude (Debye) : 4.33653 C -1.609720 -1.504217 -1.810946 H -1.625171 -2.546614 -1.493572 H -0.792075 -0.888522 -1.391909 H -1.534010 -1.514345 -2.909733 C -2.939304 -0.894772 -1.467692 O -3.052617 0.064135 -0.683198 N -4.001455 -1.359912 -2.051231 H -3.862464 -2.297515 -2.389354 C -5.369131 -1.021468 -1.859357 H -6.000414 -1.766987 -2.303814 H -5.599764 -0.946145 -0.787677 H -5.564310 -0.030469 -2.267644 NMA-30water-NPT-pos-1_08024 FINAL SINGLE POINT ENERGY -248.229215443518 Magnitude (Debye) : 4.36126 C -1.620488 -1.498230 -1.811137 H -1.627895 -2.551670 -1.490630 H -0.798548 -0.897470 -1.408763 H -1.504693 -1.539679 -2.906168 C -2.933338 -0.896455 -1.476226 O -3.047143 0.060556 -0.681428 N -4.003133 -1.359390 -2.047871 H -3.901832 -2.299700 -2.395578 C -5.369130 -1.013064 -1.850432 H -5.990063 -1.788951 -2.300552 H -5.590944 -0.901124 -0.778996 H -5.546387 -0.016507 -2.250357 NMA-30water-NPT-pos-1_08025 FINAL SINGLE POINT ENERGY -248.226919412237 Magnitude (Debye) : 4.37953 C -1.631151 -1.492701 -1.811993 H -1.627798 -2.550985 -1.485442 H -0.809275 -0.911812 -1.425563 H -1.475870 -1.563645 -2.898548 C -2.927437 -0.897059 -1.483873 O -3.041523 0.057254 -0.679518 N -4.005062 -1.360484 -2.045030 H -3.940456 -2.302638 -2.407613 C -5.369665 -1.003948 -1.840774 H -5.979527 -1.805571 -2.296193 H -5.581542 -0.858629 -0.771488 H -5.531071 -0.003503 -2.237733 NMA-30water-NPT-pos-1_08026 FINAL SINGLE POINT ENERGY -248.224048549716 Magnitude (Debye) : 4.39090 C -1.641458 -1.488257 -1.813707 H -1.625586 -2.543217 -1.477992 H -0.820465 -0.927994 -1.439394 H -1.449271 -1.585643 -2.888191 C -2.922061 -0.896471 -1.490541 O -3.035793 0.054172 -0.677575 N -4.007305 -1.363236 -2.042714 H -3.976609 -2.304699 -2.424465 C -5.370784 -0.994299 -1.830550 H -5.967945 -1.812625 -2.288351 H -5.572000 -0.820337 -0.764936 H -5.519228 0.008017 -2.231119 NMA-30water-NPT-pos-1_08027 FINAL SINGLE POINT ENERGY -248.221756473908 Magnitude (Debye) : 4.39423 C -1.651188 -1.485366 -1.816426 H -1.622136 -2.528923 -1.467953 H -0.827908 -0.942133 -1.447444 H -1.426372 -1.605283 -2.877095 C -2.917695 -0.894660 -1.496212 O -3.029982 0.051278 -0.675677 N -4.009887 -1.367627 -2.040889 H -4.008586 -2.304057 -2.444922 C -5.372402 -0.984177 -1.819905 H -5.955816 -1.808024 -2.275762 H -5.562740 -0.787457 -0.758806 H -5.511373 0.017398 -2.231269 NMA-30water-NPT-pos-1_08028 FINAL SINGLE POINT ENERGY -248.220893909312 Magnitude (Debye) : 4.38828 C -1.660040 -1.484219 -1.820201 H -1.618360 -2.510425 -1.454701 H -0.828967 -0.951422 -1.448001 H -1.408269 -1.622382 -2.867511 C -2.914788 -0.891668 -1.500926 O -3.024112 0.048567 -0.673880 N -4.012790 -1.373537 -2.039473 H -4.034838 -2.299465 -2.467855 C -5.374285 -0.973512 -1.808946 H -5.944952 -1.792129 -2.258382 H -5.554107 -0.760636 -0.752384 H -5.507661 0.023932 -2.238275 NMA-30water-NPT-pos-1_08029 FINAL SINGLE POINT ENERGY -248.221356119775 Magnitude (Debye) : 4.37252 C -1.667560 -1.484688 -1.824947 H -1.615081 -2.491230 -1.437427 H -0.824178 -0.955162 -1.441209 H -1.395633 -1.636912 -2.861422 C -2.913696 -0.887604 -1.504762 O -3.018206 0.046048 -0.672210 N -4.015973 -1.380723 -2.038331 H -4.054172 -2.290727 -2.492489 C -5.376092 -0.962115 -1.797737 H -5.938268 -1.767712 -2.237332 H -5.546329 -0.739937 -0.744939 H -5.507923 0.027018 -2.251589 NMA-30water-NPT-pos-1_08030 FINAL SINGLE POINT ENERGY -248.222693265395 Magnitude (Debye) : 4.34750 C -1.673199 -1.486422 -1.830468 H -1.612961 -2.474950 -1.415438 H -0.817000 -0.954610 -1.429026 H -1.388753 -1.648965 -2.860077 C -2.914641 -0.882650 -1.507844 O -3.012292 0.043742 -0.670676 N -4.019397 -1.388835 -2.037286 H -4.065925 -2.278758 -2.518572 C -5.377427 -0.949744 -1.786307 H -5.939338 -1.739417 -2.214590 H -5.539500 -0.724880 -0.735884 H -5.511716 0.026353 -2.270108 NMA-30water-NPT-pos-1_08031 FINAL SINGLE POINT ENERGY -248.224946475200 Magnitude (Debye) : 4.31479 C -1.676488 -1.489037 -1.836498 H -1.612506 -2.463945 -1.388665 H -0.811970 -0.951905 -1.414423 H -1.387628 -1.658730 -2.863727 C -2.917689 -0.877056 -1.510332 O -3.006415 0.041679 -0.669268 N -4.023039 -1.397467 -2.036137 H -4.070009 -2.265223 -2.546347 C -5.377936 -0.936210 -1.774699 H -5.951431 -1.712319 -2.192231 H -5.533571 -0.714541 -0.724916 H -5.518385 0.022079 -2.292324 NMA-30water-NPT-pos-1_08032 FINAL SINGLE POINT ENERGY -248.228119658198 Magnitude (Debye) : 4.27698 C -1.677179 -1.492283 -1.842729 H -1.614131 -2.458380 -1.358153 H -0.812807 -0.949009 -1.400473 H -1.392045 -1.666502 -2.871656 C -2.922751 -0.871149 -1.512428 O -3.000632 0.039899 -0.667958 N -4.026905 -1.406218 -2.034688 H -4.066826 -2.251816 -2.576281 C -5.377437 -0.921551 -1.763046 H -5.976013 -1.689717 -2.171287 H -5.528357 -0.707695 -0.712107 H -5.527127 0.014811 -2.316504 NMA-30water-NPT-pos-1_08033 FINAL SINGLE POINT ENERGY -248.231350504523 Magnitude (Debye) : 4.23778 C -1.675314 -1.496078 -1.848840 H -1.618158 -2.456367 -1.326148 H -0.821371 -0.947109 -1.389693 H -1.401598 -1.672676 -2.882449 C -2.929599 -0.865310 -1.514361 O -2.995015 0.038454 -0.666705 N -4.031037 -1.414769 -2.032783 H -4.057147 -2.239423 -2.608581 C -5.376021 -0.906127 -1.751609 H -6.011556 -1.671581 -2.151009 H -5.523563 -0.702967 -0.697942 H -5.537058 0.005536 -2.340860 NMA-30water-NPT-pos-1_08034 FINAL SINGLE POINT ENERGY -248.233233080675 Magnitude (Debye) : 4.20244 C -1.671224 -1.500453 -1.854531 H -1.624739 -2.455069 -1.295643 H -0.837340 -0.946379 -1.383668 H -1.415678 -1.677732 -2.894392 C -2.937904 -0.859944 -1.516374 O -2.989645 0.037405 -0.665456 N -4.035495 -1.422928 -2.030344 H -4.042018 -2.227622 -2.642702 C -5.374034 -0.890541 -1.740736 H -6.053774 -1.655133 -2.129324 H -5.518795 -0.698963 -0.683284 H -5.547264 -0.004552 -2.363689 NMA-30water-NPT-pos-1_08035 FINAL SINGLE POINT ENERGY -248.233096886987 Magnitude (Debye) : 4.17709 C -1.665493 -1.505475 -1.859579 H -1.633770 -2.451942 -1.269638 H -0.858315 -0.945914 -1.382869 H -1.433466 -1.682203 -2.905861 C -2.947273 -0.855440 -1.518687 O -2.984604 0.036804 -0.664163 N -4.040337 -1.430618 -2.027373 H -4.022722 -2.214856 -2.677198 C -5.371939 -0.875442 -1.730747 H -6.097153 -1.636866 -2.104028 H -5.513574 -0.694355 -0.669241 H -5.556835 -0.014229 -2.383470 NMA-30water-NPT-pos-1_08036 FINAL SINGLE POINT ENERGY -248.231353636347 Magnitude (Debye) : 4.16678 C -1.658877 -1.511191 -1.863872 H -1.644858 -2.445552 -1.250471 H -0.880266 -0.943842 -1.386663 H -1.453948 -1.686632 -2.915601 C -2.957279 -0.852114 -1.521462 O -2.979961 0.036685 -0.662795 N -4.045593 -1.437828 -2.023932 H -4.000777 -2.199164 -2.710046 C -5.370170 -0.861363 -1.721861 H -6.136559 -1.614218 -2.073715 H -5.507350 -0.687922 -0.656934 H -5.564888 -0.022326 -2.398963 NMA-30water-NPT-pos-1_08037 FINAL SINGLE POINT ENERGY -248.229073346176 Magnitude (Debye) : 4.17299 C -1.652203 -1.517581 -1.867404 H -1.657347 -2.435902 -1.239369 H -0.898502 -0.937785 -1.393688 H -1.475974 -1.691533 -2.922888 C -2.967487 -0.850173 -1.524761 O -2.975767 0.037037 -0.661357 N -4.051251 -1.444554 -2.020099 H -3.977886 -2.178995 -2.739242 C -5.369037 -0.848661 -1.714178 H -6.168231 -1.586257 -2.038084 H -5.499533 -0.678575 -0.647230 H -5.570607 -0.027764 -2.409305 NMA-30water-NPT-pos-1_08038 FINAL SINGLE POINT ENERGY -248.227177731761 Magnitude (Debye) : 4.19208 C -1.646207 -1.524497 -1.870241 H -1.670399 -2.424425 -1.236209 H -0.909215 -0.925846 -1.402682 H -1.498333 -1.697353 -2.927580 C -2.977471 -0.849682 -1.528523 O -2.972063 0.037798 -0.659899 N -4.057274 -1.450767 -2.015935 H -3.955832 -2.153737 -2.763380 C -5.368689 -0.837509 -1.707688 H -6.190242 -1.553733 -1.997884 H -5.489546 -0.665372 -0.640533 H -5.573297 -0.029563 -2.414092 NMA-30water-NPT-pos-1_08039 FINAL SINGLE POINT ENERGY -248.225869003878 Magnitude (Debye) : 4.21645 C -1.641400 -1.531594 -1.872449 H -1.683074 -2.413753 -1.239510 H -0.911014 -0.907835 -1.413421 H -1.519849 -1.704442 -2.930056 C -2.986837 -0.850567 -1.532572 O -2.968884 0.038850 -0.658520 N -4.063621 -1.456401 -2.011469 H -3.936336 -2.123872 -2.782058 C -5.369110 -0.827911 -1.702301 H -6.202731 -1.518905 -1.954712 H -5.476861 -0.647538 -0.636704 H -5.572454 -0.026880 -2.413409 NMA-30water-NPT-pos-1_08040 FINAL SINGLE POINT ENERGY -248.224588433917 Magnitude (Debye) : 4.23651 C -1.638014 -1.538324 -1.874072 H -1.694435 -2.407193 -1.246727 H -0.905378 -0.885839 -1.426995 H -1.539474 -1.713029 -2.931044 C -2.995228 -0.852643 -1.536632 O -2.966272 0.040038 -0.657359 N -4.070270 -1.461363 -2.006689 H -3.920906 -2.090881 -2.796042 C -5.370121 -0.819712 -1.697868 H -6.207936 -1.485263 -1.910732 H -5.461038 -0.624516 -0.635159 H -5.567814 -0.019121 -2.407782 NMA-30water-NPT-pos-1_08041 FINAL SINGLE POINT ENERGY -248.223185913224 Magnitude (Debye) : 4.24355 C -1.636073 -1.544071 -1.875142 H -1.703606 -2.407765 -1.254984 H -0.895643 -0.863577 -1.445106 H -1.556378 -1.723224 -2.931355 C -3.002342 -0.855650 -1.540369 O -2.964270 0.041183 -0.656577 N -4.077219 -1.465551 -2.001546 H -3.910721 -2.056919 -2.807142 C -5.371410 -0.812625 -1.694205 H -6.209839 -1.456982 -1.868293 H -5.441767 -0.596053 -0.635122 H -5.559386 -0.006120 -2.398045 NMA-30water-NPT-pos-1_08042 FINAL SINGLE POINT ENERGY -248.222454640879 Magnitude (Debye) : 4.23271 C -1.635526 -1.548355 -1.875697 H -1.709768 -2.416937 -1.262127 H -0.885444 -0.845060 -1.469053 H -1.570015 -1.735018 -2.931606 C -3.007940 -0.859307 -1.543436 O -2.962924 0.042116 -0.656330 N -4.084484 -1.468882 -1.995980 H -3.906605 -2.024269 -2.817697 C -5.372618 -0.806293 -1.691122 H -6.212973 -1.437854 -1.829416 H -5.418941 -0.562333 -0.635970 H -5.547479 0.011671 -2.385174 NMA-30water-NPT-pos-1_08043 FINAL SINGLE POINT ENERGY -248.223154324259 Magnitude (Debye) : 4.20374 C -1.636335 -1.550996 -1.875771 H -1.712124 -2.433704 -1.267529 H -0.877529 -0.833410 -1.499105 H -1.580163 -1.748289 -2.932006 C -3.011861 -0.863357 -1.545524 O -2.962269 0.042695 -0.656751 N -4.092071 -1.471324 -1.989975 H -3.909125 -1.994714 -2.829688 C -5.373496 -0.800397 -1.688444 H -6.220370 -1.429787 -1.795339 H -5.392756 -0.524118 -0.637542 H -5.532696 0.033089 -2.370153 NMA-30water-NPT-pos-1_08044 FINAL SINGLE POINT ENERGY -248.224904220275 Magnitude (Debye) : 4.16034 C -1.638520 -1.552153 -1.875410 H -1.709948 -2.454756 -1.272027 H -0.873190 -0.830186 -1.534369 H -1.586935 -1.762809 -2.932317 C -3.014029 -0.867600 -1.546395 O -2.962325 0.042818 -0.657932 N -4.099949 -1.472922 -1.983603 H -3.918725 -1.969050 -2.843823 C -5.374021 -0.794739 -1.686010 H -6.231859 -1.431733 -1.766434 H -5.363808 -0.482824 -0.640212 H -5.515907 0.056335 -2.353935 NMA-30water-NPT-pos-1_08045 FINAL SINGLE POINT ENERGY -248.226592368911 Magnitude (Debye) : 4.10781 C -1.642153 -1.552237 -1.874705 H -1.702742 -2.475667 -1.277117 H -0.872077 -0.835124 -1.572975 H -1.590771 -1.778259 -2.931989 C -3.014461 -0.871907 -1.545901 O -2.963086 0.042426 -0.659917 N -4.108025 -1.473776 -1.977035 H -3.935728 -1.947059 -2.859174 C -5.374369 -0.789242 -1.683656 H -6.244246 -1.440072 -1.742536 H -5.333108 -0.440450 -0.644702 H -5.498176 0.079252 -2.337490 NMA-30water-NPT-pos-1_08046 FINAL SINGLE POINT ENERGY -248.227605334137 Magnitude (Debye) : 4.05083 C -1.647333 -1.551786 -1.873814 H -1.690401 -2.492300 -1.284045 H -0.872336 -0.846234 -1.612429 H -1.592417 -1.794271 -2.930428 C -3.013260 -0.876220 -1.543988 O -2.964516 0.041507 -0.662701 N -4.116147 -1.474012 -1.970502 H -3.960176 -1.927914 -2.873624 C -5.374759 -0.783872 -1.681200 H -6.253179 -1.450144 -1.723308 H -5.302009 -0.399341 -0.651682 H -5.480654 0.099697 -2.321881 NMA-30water-NPT-pos-1_08047 FINAL SINGLE POINT ENERGY -248.228212364846 Magnitude (Debye) : 3.99267 C -1.654141 -1.551339 -1.872945 H -1.673271 -2.501802 -1.293256 H -0.871142 -0.860346 -1.650115 H -1.592880 -1.810479 -2.927289 C -3.010613 -0.880537 -1.540688 O -2.966554 0.040083 -0.666237 N -4.124129 -1.473742 -1.964229 H -3.991606 -1.910740 -2.884786 C -5.375317 -0.778573 -1.678467 H -6.255080 -1.457793 -1.708409 H -5.272070 -0.361856 -0.661363 H -5.464502 0.115894 -2.308317 NMA-30water-NPT-pos-1_08048 FINAL SINGLE POINT ENERGY -248.229095750103 Magnitude (Debye) : 3.93517 C -1.662562 -1.551313 -1.872319 H -1.652097 -2.503104 -1.304197 H -0.865812 -0.874187 -1.683853 H -1.593350 -1.826574 -2.922674 C -3.006789 -0.884900 -1.536109 O -2.969129 0.038211 -0.670441 N -4.131787 -1.473045 -1.958380 H -4.028957 -1.895031 -2.890891 C -5.376027 -0.773238 -1.675312 H -6.248268 -1.460285 -1.697489 H -5.244879 -0.330000 -0.673234 H -5.450816 0.126688 -2.298135 NMA-30water-NPT-pos-1_08049 FINAL SINGLE POINT ENERGY -248.230264443482 Magnitude (Debye) : 3.87944 C -1.672396 -1.551888 -1.872141 H -1.627878 -2.497034 -1.315359 H -0.855259 -0.885681 -1.712332 H -1.595080 -1.842314 -2.917172 C -3.002122 -0.889379 -1.530422 O -2.972170 0.035975 -0.675205 N -4.138962 -1.471968 -1.953034 H -4.070632 -1.880843 -2.891360 C -5.376735 -0.767715 -1.671653 H -6.233366 -1.456714 -1.690146 H -5.221888 -0.305117 -0.685988 H -5.440564 0.131651 -2.292704 NMA-30water-NPT-pos-1_08050 FINAL SINGLE POINT ENERGY -248.230926683980 Magnitude (Debye) : 3.82675 C -1.683205 -1.552976 -1.872585 H -1.601682 -2.486063 -1.324495 H -0.840865 -0.894619 -1.735176 H -1.599266 -1.857521 -2.911726 C -2.996999 -0.894067 -1.523852 O -2.975614 0.033488 -0.680395 N -4.145535 -1.470533 -1.948176 H -4.114683 -1.868774 -2.886956 C -5.377178 -0.761817 -1.667474 H -6.213300 -1.448118 -1.685909 H -5.204279 -0.287691 -0.697651 H -5.434510 0.131053 -2.293250 NMA-30water-NPT-pos-1_08051 FINAL SINGLE POINT ENERGY -248.230504982266 Magnitude (Debye) : 3.77874 C -1.694386 -1.554315 -1.873799 H -1.574478 -2.473578 -1.329098 H -0.826022 -0.902188 -1.752676 H -1.606928 -1.872057 -2.907365 C -2.991835 -0.899072 -1.516663 O -2.979409 0.030886 -0.685858 N -4.151415 -1.468748 -1.943717 H -4.159051 -1.859791 -2.879503 C -5.377024 -0.755325 -1.662834 H -6.192862 -1.437273 -1.684264 H -5.192865 -0.277292 -0.705873 H -5.433141 0.125688 -2.300624 NMA-30water-NPT-pos-1_08052 FINAL SINGLE POINT ENERGY -248.229506888238 Magnitude (Debye) : 3.73730 C -1.705292 -1.555652 -1.875887 H -1.547120 -2.462646 -1.327146 H -0.814731 -0.909876 -1.765471 H -1.618841 -1.885817 -2.904902 C -2.987051 -0.904510 -1.509147 O -2.983507 0.028334 -0.691422 N -4.156543 -1.466629 -1.939543 H -4.201766 -1.854923 -2.871165 C -5.375959 -0.748030 -1.657847 H -6.177522 -1.427851 -1.684720 H -5.188085 -0.272727 -0.708385 H -5.436612 0.116593 -2.315047 NMA-30water-NPT-pos-1_08053 FINAL SINGLE POINT ENERGY -248.229056445671 Magnitude (Debye) : 3.70439 C -1.715348 -1.556919 -1.878874 H -1.520537 -2.454726 -1.317917 H -0.810241 -0.918570 -1.774359 H -1.635484 -1.898750 -2.904704 C -2.983048 -0.910501 -1.501604 O -2.987866 0.026008 -0.696903 N -4.160884 -1.464215 -1.935565 H -4.241046 -1.854892 -2.863523 C -5.373829 -0.739823 -1.652663 H -6.171347 -1.422773 -1.686823 H -5.190068 -0.272382 -0.703574 H -5.444730 0.104737 -2.335883 NMA-30water-NPT-pos-1_08054 FINAL SINGLE POINT ENERGY -248.229359854451 Magnitude (Debye) : 3.68180 C -1.724100 -1.558286 -1.882672 H -1.495979 -2.449162 -1.302353 H -0.814256 -0.928157 -1.780209 H -1.657016 -1.910859 -2.906597 C -2.980176 -0.917147 -1.494314 O -2.992433 0.024081 -0.702118 N -4.164425 -1.461575 -1.931767 H -4.275282 -1.859834 -2.856867 C -5.370755 -0.730786 -1.647436 H -6.175002 -1.422499 -1.690108 H -5.198739 -0.274678 -0.691063 H -5.456955 0.090808 -2.361531 NMA-30water-NPT-pos-1_08055 FINAL SINGLE POINT ENERGY -248.229572393781 Magnitude (Debye) : 3.67147 C -1.731259 -1.560103 -1.887101 H -1.475025 -2.443858 -1.282729 H -0.826634 -0.937473 -1.783911 H -1.683247 -1.922205 -2.909932 C -2.978704 -0.924503 -1.487504 O -2.997142 0.022703 -0.706901 N -4.167178 -1.458801 -1.928193 H -4.303003 -1.869272 -2.850183 C -5.367121 -0.721191 -1.642293 H -6.185512 -1.424758 -1.694014 H -5.213870 -0.278444 -0.672067 H -5.472431 0.075180 -2.389526 NMA-30water-NPT-pos-1_08056 FINAL SINGLE POINT ENERGY -248.229013272577 Magnitude (Debye) : 3.67596 C -1.736732 -1.562775 -1.891936 H -1.459296 -2.436516 -1.261856 H -0.845444 -0.944462 -1.786353 H -1.713627 -1.932898 -2.913786 C -2.978802 -0.932560 -1.481327 O -3.001911 0.021970 -0.711123 N -4.169175 -1.455985 -1.924905 H -4.322938 -1.882335 -2.841796 C -5.363425 -0.711391 -1.637318 H -6.197996 -1.425969 -1.697905 H -5.235032 -0.283040 -0.649287 H -5.490046 0.058109 -2.416884 NMA-30water-NPT-pos-1_08057 FINAL SINGLE POINT ENERGY -248.227908882993 Magnitude (Debye) : 3.69811 C -1.740636 -1.566659 -1.896958 H -1.450046 -2.425645 -1.242311 H -0.867398 -0.946524 -1.788397 H -1.747261 -1.943094 -2.917215 C -2.980547 -0.941226 -1.475851 O -3.006662 0.021913 -0.714709 N -4.170474 -1.453200 -1.921939 H -4.334201 -1.898112 -2.830230 C -5.360140 -0.701713 -1.632549 H -6.207802 -1.422993 -1.701168 H -5.261486 -0.288180 -0.626298 H -5.508538 0.040026 -2.440613 NMA-30water-NPT-pos-1_08058 FINAL SINGLE POINT ENERGY -248.227029868423 Magnitude (Debye) : 3.74000 C -1.743259 -1.571975 -1.901983 H -1.447843 -2.411007 -1.225921 H -0.888813 -0.941164 -1.790913 H -1.782953 -1.952988 -2.919474 C -2.983919 -0.950329 -1.471063 O -3.011326 0.022492 -0.717638 N -4.171160 -1.450492 -1.919274 H -4.336496 -1.915961 -2.814840 C -5.357642 -0.692425 -1.628004 H -6.211830 -1.414168 -1.703318 H -5.292093 -0.293644 -0.606656 H -5.526625 0.021790 -2.458256 NMA-30water-NPT-pos-1_08059 FINAL SINGLE POINT ENERGY -248.226794595248 Magnitude (Debye) : 3.80177 C -1.744945 -1.578732 -1.906871 H -1.452383 -2.393653 -1.213489 H -0.907026 -0.926970 -1.794849 H -1.819285 -1.962807 -2.920152 C -2.988814 -0.959630 -1.466890 O -3.015857 0.023606 -0.719940 N -4.171337 -1.447874 -1.916822 H -4.330215 -1.935695 -2.796069 C -5.356175 -0.683732 -1.623701 H -6.209038 -1.399638 -1.704069 H -5.325324 -0.299019 -0.593079 H -5.543133 0.004809 -2.468312 NMA-30water-NPT-pos-1_08060 FINAL SINGLE POINT ENERGY -248.226735750556 Magnitude (Debye) : 3.88068 C -1.745985 -1.586673 -1.911525 H -1.462462 -2.375735 -1.204698 H -0.921569 -0.904518 -1.801289 H -1.854738 -1.972797 -2.919217 C -2.995043 -0.968839 -1.463209 O -3.020231 0.025111 -0.721679 N -4.171137 -1.445333 -1.914454 H -4.316399 -1.957574 -2.775288 C -5.355845 -0.675788 -1.619674 H -6.200495 -1.381307 -1.703390 H -5.359369 -0.303575 -0.586893 H -5.557100 -0.008990 -2.470458 NMA-30water-NPT-pos-1_08061 FINAL SINGLE POINT ENERGY -248.225937397965 Magnitude (Debye) : 3.97030 C -1.746582 -1.595290 -1.915896 H -1.476121 -2.360116 -1.198220 H -0.934189 -0.876558 -1.811356 H -1.887823 -1.983200 -2.916966 C -3.002345 -0.977638 -1.459875 O -3.024438 0.026844 -0.722937 N -4.170713 -1.442846 -1.912034 H -4.296569 -1.982087 -2.754237 C -5.356604 -0.668696 -1.615982 H -6.189146 -1.362557 -1.701552 H -5.392312 -0.306273 -0.587783 H -5.567852 -0.017350 -2.465557 NMA-30water-NPT-pos-1_08062 FINAL SINGLE POINT ENERGY -248.224184394553 Magnitude (Debye) : 4.06064 C -1.746893 -1.603951 -1.919975 H -1.491006 -2.349720 -1.192171 H -0.947699 -0.847233 -1.825965 H -1.917213 -1.994240 -2.913900 C -3.010395 -0.985702 -1.456727 O -3.028483 0.028641 -0.723803 N -4.170254 -1.440418 -1.909486 H -4.272472 -2.009483 -2.734202 C -5.358284 -0.662522 -1.612717 H -6.179139 -1.347579 -1.699135 H -5.422323 -0.305888 -0.593882 H -5.575032 -0.018018 -2.455387 NMA-30water-NPT-pos-1_08063 FINAL SINGLE POINT ENERGY -248.222397246093 Magnitude (Debye) : 4.13998 C -1.747082 -1.612065 -1.923755 H -1.504880 -2.346602 -1.184961 H -0.964577 -0.820873 -1.845566 H -1.941829 -2.006106 -2.910565 C -3.018814 -0.992716 -1.453598 O -3.032363 0.030346 -0.724360 N -4.169971 -1.438106 -1.906831 H -4.245871 -2.039292 -2.715344 C -5.360667 -0.657331 -1.610008 H -6.174451 -1.340134 -1.696923 H -5.447835 -0.301247 -0.602221 H -5.578555 -0.009238 -2.442104 NMA-30water-NPT-pos-1_08064 FINAL SINGLE POINT ENERGY -248.221589043143 Magnitude (Debye) : 4.19823 C -1.747335 -1.619243 -1.927167 H -1.516083 -2.351088 -1.176222 H -0.986081 -0.800963 -1.870041 H -1.960898 -2.018921 -2.907384 C -3.027190 -0.998392 -1.450321 O -3.036064 0.031829 -0.724678 N -4.170075 -1.436029 -1.904188 H -4.218466 -2.070132 -2.696618 C -5.363608 -0.653229 -1.608016 H -6.177122 -1.341966 -1.695688 H -5.467647 -0.291598 -0.609615 H -5.578480 0.009670 -2.427504 NMA-30water-NPT-pos-1_08065 FINAL SINGLE POINT ENERGY -248.221873194654 Magnitude (Debye) : 4.23000 C -1.747867 -1.625363 -1.930061 H -1.523707 -2.361566 -1.167182 H -1.011914 -0.789508 -1.898741 H -1.973982 -2.032729 -2.904566 C -3.035105 -1.002483 -1.446735 O -3.039551 0.032982 -0.724811 N -4.170748 -1.434341 -1.901719 H -4.191946 -2.100024 -2.676375 C -5.367135 -0.650373 -1.606902 H -6.186221 -1.351853 -1.695985 H -5.480924 -0.276999 -0.613775 H -5.574870 0.037876 -2.412424 NMA-30water-NPT-pos-1_08066 FINAL SINGLE POINT ENERGY -248.222564211649 Magnitude (Debye) : 4.23532 C -1.748927 -1.630556 -1.932238 H -1.527437 -2.375102 -1.160136 H -1.040260 -0.786715 -1.930641 H -1.981005 -2.047494 -2.902090 C -3.042180 -1.004815 -1.442713 O -3.042780 0.033736 -0.724787 N -4.172127 -1.433184 -1.899570 H -4.168007 -2.127050 -2.653225 C -5.371424 -0.648891 -1.606774 H -6.198480 -1.366122 -1.698077 H -5.487130 -0.258578 -0.614148 H -5.567745 0.072973 -2.396597 NMA-30water-NPT-pos-1_08067 FINAL SINGLE POINT ENERGY -248.223218336113 Magnitude (Debye) : 4.21806 C -1.750806 -1.635128 -1.933530 H -1.527271 -2.388458 -1.157443 H -1.068043 -0.790969 -1.964547 H -1.982276 -2.063122 -2.899765 C -3.048123 -1.005309 -1.438184 O -3.045710 0.034062 -0.724611 N -4.174298 -1.432640 -1.897811 H -4.148264 -2.150002 -2.626684 C -5.376692 -0.648795 -1.607648 H -6.209989 -1.380175 -1.702012 H -5.486006 -0.238467 -0.611956 H -5.557150 0.111395 -2.379074 NMA-30water-NPT-pos-1_08068 FINAL SINGLE POINT ENERGY -248.223971260013 Magnitude (Debye) : 4.18373 C -1.753812 -1.639467 -1.933853 H -1.523276 -2.398974 -1.160656 H -1.091489 -0.799232 -1.999325 H -1.978491 -2.079482 -2.897333 C -3.052766 -1.004003 -1.433160 O -3.048310 0.033978 -0.724263 N -4.177293 -1.432702 -1.896420 H -4.134102 -2.168796 -2.597466 C -5.383081 -0.649951 -1.609448 H -6.217720 -1.389963 -1.707714 H -5.477638 -0.219405 -0.609436 H -5.543294 0.149146 -2.358903 NMA-30water-NPT-pos-1_08069 FINAL SINGLE POINT ENERGY -248.225344926252 Magnitude (Debye) : 4.13789 C -1.758202 -1.643909 -1.933225 H -1.515451 -2.405082 -1.170029 H -1.107105 -0.808110 -2.034042 H -1.970709 -2.096425 -2.894564 C -3.056078 -1.001057 -1.427747 O -3.050563 0.033557 -0.723696 N -4.181085 -1.433263 -1.895280 H -4.126526 -2.184551 -2.567379 C -5.390580 -0.652106 -1.612037 H -6.220340 -1.392870 -1.715062 H -5.462567 -0.204189 -0.608799 H -5.526655 0.182558 -2.335722 NMA-30water-NPT-pos-1_08070 FINAL SINGLE POINT ENERGY -248.227484066933 Magnitude (Debye) : 4.08640 C -1.764091 -1.648594 -1.931778 H -1.503639 -2.406520 -1.184396 H -1.112905 -0.815406 -2.067899 H -1.960269 -2.113779 -2.891320 C -3.058152 -0.996750 -1.422142 O -3.052455 0.032924 -0.722841 N -4.185592 -1.434141 -1.894216 H -4.126059 -2.199253 -2.538812 C -5.398986 -0.654939 -1.615244 H -6.218477 -1.388117 -1.723959 H -5.441831 -0.195177 -0.611424 H -5.507993 0.208884 -2.310069 NMA-30water-NPT-pos-1_08071 FINAL SINGLE POINT ENERGY -248.229724624667 Magnitude (Debye) : 4.03496 C -1.771390 -1.653379 -1.929763 H -1.487518 -2.404274 -1.201334 H -1.109235 -0.821234 -2.099974 H -1.948684 -2.131330 -2.887560 C -3.059177 -0.991461 -1.416612 O -3.053976 0.032247 -0.721615 N -4.190688 -1.435139 -1.893050 H -4.132749 -2.214951 -2.513931 C -5.407906 -0.658108 -1.618893 H -6.214687 -1.376847 -1.734399 H -5.416918 -0.193957 -0.617446 H -5.488286 0.226686 -2.283420 NMA-30water-NPT-pos-1_08072 FINAL SINGLE POINT ENERGY -248.231203897238 Magnitude (Debye) : 3.98859 C -1.779822 -1.657897 -1.927527 H -1.466689 -2.400170 -1.217688 H -1.098566 -0.827738 -2.129058 H -1.937511 -2.148810 -2.883281 C -3.059411 -0.985634 -1.411469 O -3.055116 0.031723 -0.719922 N -4.196210 -1.436125 -1.891670 H -4.146271 -2.232687 -2.493820 C -5.416795 -0.661290 -1.622810 H -6.213057 -1.361863 -1.746515 H -5.389639 -0.201185 -0.625708 H -5.468608 0.236017 -2.258034 NMA-30water-NPT-pos-1_08073 FINAL SINGLE POINT ENERGY -248.231748702068 Magnitude (Debye) : 3.95110 C -1.788996 -1.661733 -1.925425 H -1.440967 -2.396035 -1.230473 H -1.084438 -0.837702 -2.153791 H -1.928241 -2.165910 -2.878445 C -3.059134 -0.979731 -1.407024 O -3.055853 0.031550 -0.717672 N -4.201968 -1.437089 -1.890067 H -4.166002 -2.251817 -2.478079 C -5.425036 -0.664244 -1.626830 H -6.218159 -1.346755 -1.760545 H -5.361961 -0.216584 -0.634005 H -5.449980 0.238369 -2.236620 NMA-30water-NPT-pos-1_08074 FINAL SINGLE POINT ENERGY -248.232002555307 Magnitude (Debye) : 3.92528 C -1.798459 -1.664625 -1.923709 H -1.410870 -2.392684 -1.237916 H -1.070325 -0.853179 -2.172996 H -1.922210 -2.182325 -2.872927 C -3.058621 -0.974190 -1.403545 O -3.056160 0.031903 -0.714786 N -4.207771 -1.438132 -1.888314 H -4.191009 -2.270243 -2.465179 C -5.432112 -0.666899 -1.630810 H -6.233212 -1.334307 -1.776632 H -5.335860 -0.239105 -0.639625 H -5.433239 0.236309 -2.221852 NMA-30water-NPT-pos-1_08075 FINAL SINGLE POINT ENERGY -248.232386114819 Magnitude (Debye) : 3.91266 C -1.807741 -1.666560 -1.922459 H -1.378035 -2.389379 -1.240007 H -1.058877 -0.874767 -2.185991 H -1.920534 -2.197814 -2.866527 C -3.058125 -0.969372 -1.401229 O -3.056002 0.032901 -0.711214 N -4.213447 -1.439402 -1.886518 H -4.220022 -2.285421 -2.453300 C -5.437765 -0.669400 -1.634649 H -6.258248 -1.324984 -1.794513 H -5.313243 -0.267236 -0.640159 H -5.418974 0.232703 -2.215738 NMA-30water-NPT-pos-1_08076 FINAL SINGLE POINT ENERGY -248.232646351514 Magnitude (Debye) : 3.91418 C -1.816395 -1.667758 -1.921595 H -1.345195 -2.384241 -1.238159 H -1.051553 -0.901451 -2.192775 H -1.924064 -2.212262 -2.859035 C -3.057871 -0.965528 -1.400179 O -3.055352 0.034587 -0.706952 N -4.218869 -1.441020 -1.884771 H -4.251465 -2.295459 -2.441117 C -5.442047 -0.672015 -1.638290 H -6.289783 -1.316824 -1.813387 H -5.295942 -0.299354 -0.634382 H -5.407541 0.229700 -2.218977 NMA-30water-NPT-pos-1_08077 FINAL SINGLE POINT ENERGY -248.232275984975 Magnitude (Debye) : 3.93064 C -1.824074 -1.668574 -1.920945 H -1.315622 -2.375286 -1.234284 H -1.048485 -0.930768 -2.194111 H -1.933336 -2.225700 -2.850310 C -3.058043 -0.962780 -1.400397 O -3.054203 0.036918 -0.702048 N -4.223959 -1.443030 -1.883121 H -4.283597 -2.299833 -2.428239 C -5.445213 -0.674953 -1.641700 H -6.322362 -1.306839 -1.832124 H -5.285704 -0.333946 -0.622821 H -5.399137 0.227938 -2.230572 NMA-30water-NPT-pos-1_08078 FINAL SINGLE POINT ENERGY -248.231123822969 Magnitude (Debye) : 3.96273 C -1.830587 -1.669393 -1.920312 H -1.292391 -2.361344 -1.229931 H -1.048540 -0.959175 -2.191485 H -1.948523 -2.238290 -2.840334 C -3.058789 -0.961124 -1.401792 O -3.052567 0.039766 -0.696608 N -4.228677 -1.445379 -1.881559 H -4.314725 -2.299600 -2.415290 C -5.447559 -0.678242 -1.644849 H -6.350621 -1.292622 -1.849647 H -5.284083 -0.369618 -0.607644 H -5.393848 0.226514 -2.247986 NMA-30water-NPT-pos-1_08079 FINAL SINGLE POINT ENERGY -248.229544968171 Magnitude (Debye) : 4.01059 C -1.835929 -1.670544 -1.919525 H -1.277768 -2.342491 -1.225791 H -1.049710 -0.982693 -2.186924 H -1.969391 -2.250260 -2.829213 C -3.060207 -0.960433 -1.404189 O -3.050476 0.042931 -0.690789 N -4.233002 -1.447929 -1.880027 H -4.343400 -2.297091 -2.403666 C -5.449326 -0.681738 -1.647696 H -6.370691 -1.273207 -1.865221 H -5.292217 -0.404972 -0.591929 H -5.391627 0.223717 -2.267803 NMA-30water-NPT-pos-1_08080 FINAL SINGLE POINT ENERGY -248.228167050577 Magnitude (Debye) : 4.07302 C -1.840236 -1.672226 -1.918482 H -1.272842 -2.320071 -1.221529 H -1.049961 -0.997857 -2.182615 H -1.995276 -2.261817 -2.817120 C -3.062347 -0.960488 -1.407349 O -3.047977 0.046168 -0.684787 N -4.236926 -1.450515 -1.878447 H -4.368493 -2.295103 -2.395008 C -5.450673 -0.685205 -1.650190 H -6.380825 -1.249275 -1.878611 H -5.310582 -0.438526 -0.578724 H -5.392234 0.218012 -2.286557 NMA-30water-NPT-pos-1_08081 FINAL SINGLE POINT ENERGY -248.227344886221 Magnitude (Debye) : 4.14650 C -1.843701 -1.674435 -1.917188 H -1.277371 -2.296456 -1.215827 H -1.048354 -1.002780 -2.180395 H -2.025087 -2.273066 -2.804224 C -3.065210 -0.961004 -1.410988 O -3.045123 0.049205 -0.678824 N -4.240446 -1.453011 -1.876759 H -4.389106 -2.295751 -2.390501 C -5.451658 -0.688394 -1.652279 H -6.381588 -1.223011 -1.890166 H -5.338837 -0.468728 -0.570285 H -5.395188 0.208777 -2.301399 NMA-30water-NPT-pos-1_08082 FINAL SINGLE POINT ENERGY -248.226807390939 Magnitude (Debye) : 4.22451 C -1.846488 -1.676951 -1.915769 H -1.289903 -2.274587 -1.206646 H -1.045779 -0.997806 -2.181350 H -2.057364 -2.283967 -2.790630 C -3.068749 -0.961664 -1.414807 O -3.041968 0.051777 -0.673125 N -4.243576 -1.455395 -1.874954 H -4.404401 -2.299534 -2.390317 C -5.452244 -0.691090 -1.653907 H -6.375733 -1.197791 -1.900839 H -5.375829 -0.494069 -0.567637 H -5.399753 0.196647 -2.310503 NMA-30water-NPT-pos-1_08083 FINAL SINGLE POINT ENERGY -248.226256522677 Magnitude (Debye) : 4.29756 C -1.848711 -1.679397 -1.914430 H -1.308239 -2.257292 -1.191798 H -1.044683 -0.985313 -2.185712 H -2.090384 -2.294368 -2.776362 C -3.072872 -0.962155 -1.418509 O -3.038563 0.053640 -0.667900 N -4.246341 -1.457750 -1.873069 H -4.413542 -2.305233 -2.393567 C -5.452316 -0.693152 -1.655024 H -6.367582 -1.177617 -1.912105 H -5.419724 -0.513219 -0.570440 H -5.404996 0.183518 -2.313223 NMA-30water-NPT-pos-1_08084 FINAL SINGLE POINT ENERGY -248.226034772312 Magnitude (Debye) : 4.35571 C -1.850439 -1.681379 -1.913352 H -1.330252 -2.246427 -1.169891 H -1.047987 -0.968834 -2.193052 H -2.122313 -2.304089 -2.761404 C -3.077454 -0.962199 -1.421830 O -3.034950 0.054595 -0.663326 N -4.248771 -1.460198 -1.871153 H -4.415823 -2.310682 -2.398771 C -5.451775 -0.694557 -1.655603 H -6.361589 -1.166175 -1.925630 H -5.468271 -0.525198 -0.577157 H -5.409903 0.172247 -2.310036 NMA-30water-NPT-pos-1_08085 FINAL SINGLE POINT ENERGY -248.226755176678 Magnitude (Debye) : 4.39072 C -1.851716 -1.682615 -1.912590 H -1.354671 -2.242169 -1.141311 H -1.057963 -0.952032 -2.202576 H -2.151368 -2.313030 -2.745780 C -3.082350 -0.961580 -1.424559 O -3.031169 0.054495 -0.659534 N -4.250892 -1.462830 -1.869228 H -4.410914 -2.313834 -2.404514 C -5.450677 -0.695435 -1.655673 H -6.360282 -1.165664 -1.942676 H -5.519116 -0.529541 -0.585569 H -5.413557 0.166028 -2.302248 NMA-30water-NPT-pos-1_08086 FINAL SINGLE POINT ENERGY -248.228318494415 Magnitude (Debye) : 4.39900 C -1.852597 -1.683010 -1.912012 H -1.381274 -2.242945 -1.108575 H -1.075544 -0.937911 -2.213418 H -2.175988 -2.321250 -2.729642 C -3.087400 -0.960168 -1.426549 O -3.027266 0.053257 -0.656605 N -4.252719 -1.465647 -1.867263 H -4.399022 -2.313541 -2.409943 C -5.449330 -0.696049 -1.655350 H -6.362861 -1.175999 -1.963533 H -5.570062 -0.526433 -0.593584 H -5.415310 0.167473 -2.291431 NMA-30water-NPT-pos-1_08087 FINAL SINGLE POINT ENERGY -248.229985683003 Magnitude (Debye) : 4.38259 C -1.853199 -1.682639 -1.911338 H -1.410353 -2.246085 -1.075649 H -1.100061 -0.928298 -2.224869 H -2.194970 -2.328989 -2.713331 C -3.092450 -0.957926 -1.427733 O -3.023295 0.050862 -0.654569 N -4.254260 -1.468546 -1.865161 H -4.380920 -2.309881 -2.415011 C -5.448248 -0.696698 -1.654824 H -6.365717 -1.194975 -1.987430 H -5.619144 -0.516777 -0.600056 H -5.414877 0.177622 -2.278734 NMA-30water-NPT-pos-1_08088 FINAL SINGLE POINT ENERGY -248.231028418459 Magnitude (Debye) : 4.34800 C -1.853755 -1.681700 -1.910226 H -1.441960 -2.248766 -1.046686 H -1.129292 -0.923562 -2.236565 H -2.207552 -2.336640 -2.697373 C -3.097352 -0.954907 -1.428114 O -3.019315 0.047367 -0.653405 N -4.255516 -1.471336 -1.862773 H -4.357820 -2.304004 -2.420420 C -5.447988 -0.697584 -1.654328 H -6.364347 -1.219178 -2.012936 H -5.664553 -0.502146 -0.605165 H -5.412308 0.195390 -2.264460 NMA-30water-NPT-pos-1_08089 FINAL SINGLE POINT ENERGY -248.231261266765 Magnitude (Debye) : 4.30366 C -1.854610 -1.680451 -1.908360 H -1.475448 -2.248742 -1.024894 H -1.159760 -0.922597 -2.248575 H -2.213443 -2.344680 -2.682419 C -3.101971 -0.951246 -1.427766 O -3.015383 0.042895 -0.653046 N -4.256483 -1.473780 -1.859922 H -4.331164 -2.297553 -2.427265 C -5.449007 -0.698756 -1.654084 H -6.355168 -1.244992 -2.038500 H -5.704580 -0.484613 -0.610113 H -5.407887 0.217814 -2.248191 NMA-30water-NPT-pos-1_08090 FINAL SINGLE POINT ENERGY -248.230975260975 Magnitude (Debye) : 4.25696 C -1.856176 -1.679158 -1.905522 H -1.509364 -2.244756 -1.011834 H -1.187383 -0.923228 -2.261326 H -2.212789 -2.353563 -2.669136 C -3.106192 -0.947150 -1.426823 O -3.011548 0.037638 -0.653381 N -4.257158 -1.475672 -1.856453 H -4.302418 -2.291789 -2.436450 C -5.451574 -0.700134 -1.654284 H -6.336475 -1.269308 -2.062849 H -5.737714 -0.466499 -0.616379 H -5.402018 0.240989 -2.229349 NMA-30water-NPT-pos-1_08091 FINAL SINGLE POINT ENERGY -248.230643976302 Magnitude (Debye) : 4.21230 C -1.858837 -1.678008 -1.901655 H -1.541579 -2.236705 -1.007088 H -1.208508 -0.923163 -2.275247 H -2.206084 -2.363606 -2.658073 C -3.109924 -0.942884 -1.425472 O -3.007845 0.031844 -0.654251 N -4.257533 -1.476904 -1.852279 H -4.272970 -2.286810 -2.448104 C -5.455736 -0.701574 -1.655063 H -6.308722 -1.289946 -2.085248 H -5.762858 -0.450110 -0.624949 H -5.395139 0.261165 -2.207780 NMA-30water-NPT-pos-1_08092 FINAL SINGLE POINT ENERGY -248.230203094824 Magnitude (Debye) : 4.17089 C -1.862846 -1.677014 -1.896926 H -1.569522 -2.225650 -1.008219 H -1.221033 -0.921241 -2.290215 H -2.194051 -2.374863 -2.649539 C -3.113106 -0.938752 -1.423943 O -3.004285 0.025806 -0.655459 N -4.257593 -1.477479 -1.847396 H -4.244170 -2.281394 -2.461364 C -5.461303 -0.702920 -1.656501 H -6.274443 -1.305911 -2.105681 H -5.779547 -0.437495 -0.635828 H -5.387658 0.275588 -2.184064 NMA-30water-NPT-pos-1_08093 FINAL SINGLE POINT ENERGY -248.229236727494 Magnitude (Debye) : 4.13313 C -1.868259 -1.675985 -1.891741 H -1.590508 -2.213591 -1.011159 H -1.224967 -0.918160 -2.305144 H -2.177525 -2.387047 -2.643496 C -3.115700 -0.935076 -1.422486 O -3.000859 0.019846 -0.656774 N -4.257306 -1.477481 -1.841868 H -4.217367 -2.273601 -2.474714 C -5.467877 -0.704045 -1.658613 H -6.237903 -1.317490 -2.124950 H -5.788071 -0.430267 -0.647870 H -5.379907 0.282994 -2.159558 NMA-30water-NPT-pos-1_08094 FINAL SINGLE POINT ENERGY -248.227846596947 Magnitude (Debye) : 4.10050 C -1.874946 -1.674616 -1.886654 H -1.602204 -2.202827 -1.011310 H -1.222055 -0.916074 -2.318110 H -2.157391 -2.399543 -2.639519 C -3.117690 -0.932170 -1.421354 O -2.997541 0.014288 -0.657951 N -4.256649 -1.477012 -1.835792 H -4.193869 -2.261709 -2.486632 C -5.474920 -0.704877 -1.661356 H -6.204365 -1.326070 -2.144564 H -5.789480 -0.429508 -0.658933 H -5.372114 0.283773 -2.136241 NMA-30water-NPT-pos-1_08095 FINAL SINGLE POINT ENERGY -248.226901364333 Magnitude (Debye) : 4.07668 C -1.882630 -1.672668 -1.882174 H -1.603227 -2.194888 -1.005412 H -1.214808 -0.917459 -2.326946 H -2.134571 -2.411533 -2.636851 C -3.119085 -0.930301 -1.420762 O -2.994305 0.009441 -0.658757 N -4.255632 -1.476152 -1.829261 H -4.174817 -2.244963 -2.496211 C -5.481885 -0.705445 -1.664662 H -6.178830 -1.333438 -2.166210 H -5.785423 -0.435767 -0.666361 H -5.364395 0.279842 -2.116427 NMA-30water-NPT-pos-1_08096 FINAL SINGLE POINT ENERGY -248.227122117604 Magnitude (Debye) : 4.06674 C -1.890923 -1.670125 -1.878567 H -1.593645 -2.189580 -0.993254 H -1.205618 -0.924055 -2.329889 H -2.110055 -2.422191 -2.634545 C -3.119906 -0.929656 -1.420862 O -2.991130 0.005561 -0.658996 N -4.254334 -1.474936 -1.822353 H -4.161039 -2.223909 -2.503520 C -5.488364 -0.705928 -1.668474 H -6.164514 -1.340632 -2.190823 H -5.777828 -0.449175 -0.667812 H -5.356803 0.274142 -2.102350 NMA-30water-NPT-pos-1_08097 FINAL SINGLE POINT ENERGY -248.228279296237 Magnitude (Debye) : 4.07531 C -1.899358 -1.667219 -1.875794 H -1.575074 -2.185002 -0.977786 H -1.196215 -0.936316 -2.325988 H -2.084922 -2.430889 -2.631674 C -3.120173 -0.930303 -1.421697 O -2.988007 0.002831 -0.658534 N -4.252909 -1.473359 -1.815127 H -4.152949 -2.200275 -2.509629 C -5.494175 -0.706638 -1.672770 H -6.161912 -1.347050 -2.217778 H -5.768486 -0.469611 -0.662268 H -5.349418 0.269707 -2.095624 NMA-30water-NPT-pos-1_08098 FINAL SINGLE POINT ENERGY -248.229462804148 Magnitude (Debye) : 4.10468 C -1.907439 -1.664341 -1.873601 H -1.550239 -2.178535 -0.963532 H -1.187441 -0.953292 -2.315279 H -2.060345 -2.437358 -2.627538 C -3.119896 -0.932165 -1.423187 O -2.984935 0.001341 -0.657318 N -4.251567 -1.471402 -1.807641 H -4.150536 -2.176461 -2.516255 C -5.499325 -0.707906 -1.677539 H -6.169103 -1.350621 -2.244918 H -5.758745 -0.496766 -0.650754 H -5.342498 0.268500 -2.096724 NMA-30water-NPT-pos-1_08099 FINAL SINGLE POINT ENERGY -248.229985085105 Magnitude (Debye) : 4.15371 C -1.914697 -1.661915 -1.871664 H -1.522295 -2.167988 -0.954629 H -1.179225 -0.972797 -2.298762 H -2.037536 -2.441761 -2.621834 C -3.119067 -0.935017 -1.425128 O -2.981911 0.001084 -0.655375 N -4.250551 -1.469083 -1.799991 H -4.153461 -2.154701 -2.525017 C -5.503905 -0.709935 -1.682733 H -6.182908 -1.348876 -2.269399 H -5.749467 -0.530037 -0.636258 H -5.336589 0.270602 -2.104737 NMA-30water-NPT-pos-1_08100 FINAL SINGLE POINT ENERGY -248.229612008207 Magnitude (Debye) : 4.21747 C -1.920739 -1.660313 -1.869689 H -1.494209 -2.152289 -0.953576 H -1.170754 -0.991814 -2.278225 H -2.017656 -2.444681 -2.614708 C -3.117673 -0.938513 -1.427220 O -2.978936 0.001966 -0.652803 N -4.250091 -1.466502 -1.792363 H -4.161194 -2.136227 -2.536557 C -5.507993 -0.712734 -1.688250 H -6.200058 -1.340021 -2.288674 H -5.741219 -0.568331 -0.622812 H -5.332481 0.274315 -2.117564 NMA-30water-NPT-pos-1_08101 FINAL SINGLE POINT ENERGY -248.228542397022 Magnitude (Debye) : 4.28769 C -1.925260 -1.659785 -1.867483 H -1.468321 -2.131704 -0.960740 H -1.160939 -1.007126 -2.255891 H -2.001703 -2.446985 -2.606706 C -3.115707 -0.942231 -1.429112 O -2.976005 0.003825 -0.649749 N -4.250375 -1.463857 -1.785050 H -4.173086 -2.120935 -2.550035 C -5.511610 -0.716154 -1.693950 H -6.217936 -1.323544 -2.301151 H -5.734526 -0.609976 -0.614253 H -5.331004 0.277091 -2.132476 NMA-30water-NPT-pos-1_08102 FINAL SINGLE POINT ENERGY -248.226999935885 Magnitude (Debye) : 4.35427 C -1.928031 -1.660413 -1.865004 H -1.446025 -2.107779 -0.974308 H -1.149141 -1.016122 -2.233972 H -1.990400 -2.449605 -2.598613 C -3.113188 -0.945727 -1.430443 O -2.973115 0.006453 -0.646380 N -4.251528 -1.461402 -1.778417 H -4.188325 -2.107775 -2.563409 C -5.514712 -0.719968 -1.699664 H -6.234947 -1.300353 -2.306497 H -5.730023 -0.652817 -0.613197 H -5.332772 0.276662 -2.146742 NMA-30water-NPT-pos-1_08103 FINAL SINGLE POINT ENERGY -248.225132416299 Magnitude (Debye) : 4.40798 C -1.928878 -1.662085 -1.862379 H -1.427579 -2.083091 -0.990559 H -1.135863 -1.017474 -2.214274 H -1.984116 -2.453268 -2.591227 C -3.110173 -0.948593 -1.430894 O -2.970259 0.009627 -0.642872 N -4.253591 -1.459383 -1.772827 H -4.205876 -2.095541 -2.574312 C -5.517208 -0.723928 -1.705215 H -6.250664 -1.272655 -2.305698 H -5.728485 -0.694437 -0.620440 H -5.337998 0.271862 -2.158100 NMA-30water-NPT-pos-1_08104 FINAL SINGLE POINT ENERGY -248.223056063329 Magnitude (Debye) : 4.44157 C -1.927685 -1.664531 -1.859888 H -1.412154 -2.060788 -1.004562 H -1.122931 -1.011376 -2.198051 H -1.982845 -2.458283 -2.585139 C -3.106771 -0.950504 -1.430223 O -2.967433 0.013125 -0.639381 N -4.256531 -1.457977 -1.768571 H -4.224503 -2.083583 -2.580990 C -5.518994 -0.727823 -1.710439 H -6.265763 -1.243618 -2.300891 H -5.730805 -0.732440 -0.634782 H -5.346429 0.263012 -2.165036 NMA-30water-NPT-pos-1_08105 FINAL SINGLE POINT ENERGY -248.221267897487 Magnitude (Debye) : 4.45112 C -1.924407 -1.667411 -1.857863 H -1.398347 -2.043832 -1.011522 H -1.112973 -0.999269 -2.186080 H -1.986223 -2.464451 -2.580566 C -3.103146 -0.951257 -1.428292 O -2.964648 0.016748 -0.636045 N -4.260240 -1.457268 -1.765819 H -4.242869 -2.072170 -2.582904 C -5.520005 -0.731508 -1.715215 H -6.281600 -1.216773 -2.294894 H -5.737907 -0.764722 -0.653226 H -5.357387 0.251939 -2.166890 NMA-30water-NPT-pos-1_08106 FINAL SINGLE POINT ENERGY -248.220520085894 Magnitude (Debye) : 4.43616 C -1.919055 -1.670420 -1.856528 H -1.385158 -2.034128 -1.008565 H -1.108568 -0.983285 -2.178786 H -1.993581 -2.471129 -2.577306 C -3.099492 -0.950784 -1.425068 O -2.961926 0.020334 -0.632969 N -4.264544 -1.457235 -1.764595 H -4.259668 -2.062507 -2.580901 C -5.520272 -0.734942 -1.719490 H -6.299335 -1.195216 -2.290404 H -5.750602 -0.789700 -0.671661 H -5.369885 0.241652 -2.163823 NMA-30water-NPT-pos-1_08107 FINAL SINGLE POINT ENERGY -248.221261841341 Magnitude (Debye) : 4.39986 C -1.911673 -1.673356 -1.855873 H -1.372857 -2.031969 -0.996052 H -1.111498 -0.965707 -2.176337 H -2.004007 -2.477423 -2.574821 C -3.096008 -0.949154 -1.420617 O -2.959294 0.023767 -0.630230 N -4.269208 -1.457765 -1.764790 H -4.273756 -2.056449 -2.576921 C -5.519980 -0.738195 -1.723279 H -6.318893 -1.180854 -2.289135 H -5.769345 -0.806425 -0.686089 H -5.382831 0.235609 -2.156575 NMA-30water-NPT-pos-1_08108 FINAL SINGLE POINT ENERGY -248.223340230436 Magnitude (Debye) : 4.34864 C -1.902351 -1.676121 -1.855647 H -1.362960 -2.036179 -0.977373 H -1.122331 -0.948529 -2.178716 H -2.016443 -2.482424 -2.572425 C -3.092865 -0.946549 -1.415086 O -2.956772 0.026979 -0.627870 N -4.273958 -1.458690 -1.766201 H -4.284225 -2.055909 -2.573247 C -5.519468 -0.741384 -1.726614 H -6.338457 -1.174105 -2.291424 H -5.793927 -0.814547 -0.694106 H -5.395273 0.236586 -2.146039 NMA-30water-NPT-pos-1_08109 FINAL SINGLE POINT ENERGY -248.226150824560 Magnitude (Debye) : 4.29056 C -1.891288 -1.678686 -1.855455 H -1.357345 -2.044767 -0.957432 H -1.140288 -0.933140 -2.185810 H -2.029784 -2.485419 -2.569494 C -3.090193 -0.943239 -1.408681 O -2.954376 0.029948 -0.625897 N -4.278506 -1.459835 -1.768606 H -4.290457 -2.062091 -2.571448 C -5.519186 -0.744583 -1.729490 H -6.354937 -1.174176 -2.296507 H -5.823218 -0.814211 -0.695868 H -5.406591 0.245505 -2.132787 NMA-30water-NPT-pos-1_08110 FINAL SINGLE POINT ENERGY -248.228952193702 Magnitude (Debye) : 4.23280 C -1.878833 -1.681050 -1.854891 H -1.357307 -2.055604 -0.940945 H -1.163366 -0.920124 -2.197501 H -2.042994 -2.486032 -2.565633 C -3.088072 -0.939555 -1.401658 O -2.952113 0.032688 -0.624285 N -4.282574 -1.461072 -1.771834 H -4.292123 -2.074850 -2.571525 C -5.519584 -0.747732 -1.731842 H -6.365040 -1.179616 -2.303181 H -5.855154 -0.806007 -0.693847 H -5.416527 0.260870 -2.116892 NMA-30water-NPT-pos-1_08111 FINAL SINGLE POINT ENERGY -248.231187907765 Magnitude (Debye) : 4.17993 C -1.865483 -1.683213 -1.853620 H -1.363017 -2.066879 -0.931279 H -1.188715 -0.909270 -2.213700 H -2.055197 -2.484276 -2.560760 C -3.086538 -0.935849 -1.394291 O -2.949985 0.035237 -0.622979 N -4.285907 -1.462329 -1.775779 H -4.289192 -2.092628 -2.571869 C -5.521021 -0.750631 -1.733569 H -6.366271 -1.188828 -2.310394 H -5.887085 -0.791011 -0.691587 H -5.425050 0.279271 -2.098162 NMA-30water-NPT-pos-1_08112 FINAL SINGLE POINT ENERGY -248.232758674955 Magnitude (Debye) : 4.13403 C -1.851823 -1.685147 -1.851445 H -1.373387 -2.077375 -0.929858 H -1.213249 -0.899887 -2.234263 H -2.065742 -2.480530 -2.555109 C -3.085589 -0.932473 -1.386867 O -2.947989 0.037649 -0.621902 N -4.288280 -1.463567 -1.780363 H -4.281944 -2.113014 -2.570058 C -5.523687 -0.753009 -1.734574 H -6.357551 -1.200429 -2.317605 H -5.916321 -0.770803 -0.692301 H -5.432192 0.296607 -2.076613 NMA-30water-NPT-pos-1_08113 FINAL SINGLE POINT ENERGY -248.233687706804 Magnitude (Debye) : 4.09608 C -1.838462 -1.686754 -1.848366 H -1.386155 -2.086648 -0.935894 H -1.234386 -0.891405 -2.258770 H -2.074239 -2.475456 -2.549175 C -3.085200 -0.929756 -1.379667 O -2.946132 0.039984 -0.620968 N -4.289511 -1.464733 -1.785481 H -4.270970 -2.133580 -2.563936 C -5.527589 -0.754610 -1.734792 H -6.339461 -1.213465 -2.324959 H -5.940685 -0.747388 -0.697907 H -5.437954 0.309341 -2.052820 NMA-30water-NPT-pos-1_08114 FINAL SINGLE POINT ENERGY -248.233760462986 Magnitude (Debye) : 4.06754 C -1.825978 -1.687836 -1.844610 H -1.398131 -2.095116 -0.946450 H -1.250582 -0.883989 -2.286248 H -2.080538 -2.469858 -2.543589 C -3.085336 -0.927992 -1.372961 O -2.944441 0.042303 -0.620090 N -4.289481 -1.465736 -1.790969 H -4.257123 -2.152587 -2.552392 C -5.532562 -0.755257 -1.734211 H -6.314168 -1.227500 -2.333295 H -5.958896 -0.723050 -0.708601 H -5.442271 0.315351 -2.028045 NMA-30water-NPT-pos-1_08115 FINAL SINGLE POINT ENERGY -248.232766661192 Magnitude (Debye) : 4.05132 C -1.814871 -1.688108 -1.840612 H -1.405694 -2.103892 -0.957078 H -1.261416 -0.878711 -2.315049 H -2.084663 -2.464516 -2.538953 C -3.085953 -0.927417 -1.366985 O -2.942963 0.044664 -0.619199 N -4.288130 -1.466420 -1.796591 H -4.241406 -2.169389 -2.535682 C -5.538303 -0.754904 -1.732890 H -6.284976 -1.242555 -2.343954 H -5.970768 -0.700149 -0.722790 H -5.445008 0.314333 -2.004167 NMA-30water-NPT-pos-1_08116 FINAL SINGLE POINT ENERGY -248.231031361984 Magnitude (Debye) : 4.05156 C -1.805533 -1.687282 -1.836874 H -1.405658 -2.114178 -0.963421 H -1.267222 -0.877148 -2.343039 H -2.086713 -2.460028 -2.535654 C -3.086984 -0.928190 -1.361922 O -2.941760 0.047107 -0.618249 N -4.285451 -1.466571 -1.802053 H -4.224847 -2.184507 -2.515291 C -5.544420 -0.753666 -1.730983 H -6.255465 -1.258785 -2.358275 H -5.977191 -0.680906 -0.737355 H -5.445946 0.307846 -1.983468 NMA-30water-NPT-pos-1_08117 FINAL SINGLE POINT ENERGY -248.229259866248 Magnitude (Debye) : 4.07284 C -1.798196 -1.685203 -1.833750 H -1.396307 -2.126255 -0.963404 H -1.268591 -0.880676 -2.368007 H -2.086770 -2.456721 -2.533714 C -3.088324 -0.930369 -1.357873 O -2.940889 0.049649 -0.617227 N -4.281477 -1.465939 -1.807042 H -4.208379 -2.199321 -2.493394 C -5.550516 -0.751840 -1.728752 H -6.228456 -1.275945 -2.376847 H -5.979853 -0.667196 -0.748327 H -5.444803 0.298960 -1.968320 NMA-30water-NPT-pos-1_08118 FINAL SINGLE POINT ENERGY -248.228020187482 Magnitude (Debye) : 4.11816 C -1.792916 -1.681945 -1.831302 H -1.377988 -2.138793 -0.958511 H -1.266006 -0.889881 -2.388125 H -2.084862 -2.454647 -2.532761 C -3.089820 -0.933895 -1.354848 O -2.940394 0.052268 -0.616152 N -4.276265 -1.464298 -1.811286 H -4.192802 -2.215357 -2.472027 C -5.556261 -0.749870 -1.726543 H -6.205335 -1.292946 -2.398889 H -5.980656 -0.660410 -0.752092 H -5.441326 0.291389 -1.960749 NMA-30water-NPT-pos-1_08119 FINAL SINGLE POINT ENERGY -248.227416057623 Magnitude (Debye) : 4.18731 C -1.789605 -1.677802 -1.829336 H -1.352797 -2.149160 -0.952909 H -1.259684 -0.904282 -2.402277 H -2.080994 -2.453662 -2.532123 C -3.091272 -0.938592 -1.352767 O -2.940304 0.054905 -0.615072 N -4.269903 -1.461517 -1.814623 H -4.178820 -2.233368 -2.452246 C -5.561428 -0.748223 -1.724693 H -6.186162 -1.307885 -2.422259 H -5.980940 -0.661398 -0.746915 H -5.435474 0.288092 -1.961945 NMA-30water-NPT-pos-1_08120 FINAL SINGLE POINT ENERGY -248.227291514059 Magnitude (Debye) : 4.27593 C -1.788097 -1.673185 -1.827552 H -1.323674 -2.154477 -0.951278 H -1.249582 -0.922357 -2.410202 H -2.075217 -2.453532 -2.531016 C -3.092437 -0.944178 -1.351473 O -2.940635 0.057460 -0.614059 N -4.262510 -1.457612 -1.817029 H -4.167094 -2.252727 -2.433787 C -5.565867 -0.747229 -1.723418 H -6.170341 -1.318597 -2.444120 H -5.980941 -0.670449 -0.733928 H -5.427618 0.289904 -1.971861 NMA-30water-NPT-pos-1_08121 FINAL SINGLE POINT ENERGY -248.227298670498 Magnitude (Debye) : 4.37630 C -1.788199 -1.668510 -1.825685 H -1.293530 -2.152597 -0.956996 H -1.235531 -0.941836 -2.412431 H -2.067705 -2.454060 -2.528750 C -3.093040 -0.950284 -1.350748 O -2.941387 0.059809 -0.613194 N -4.254240 -1.452737 -1.818599 H -4.158207 -2.271596 -2.415428 C -5.569449 -0.746982 -1.722776 H -6.157295 -1.323355 -2.461825 H -5.979860 -0.687236 -0.716831 H -5.418622 0.295097 -1.989116 NMA-30water-NPT-pos-1_08122 FINAL SINGLE POINT ENERGY -248.227230305728 Magnitude (Debye) : 4.47890 C -1.789717 -1.664122 -1.823581 H -1.264670 -2.142627 -0.971266 H -1.217501 -0.960207 -2.410020 H -2.058802 -2.455165 -2.524899 C -3.092799 -0.956492 -1.350346 O -2.942558 0.061817 -0.612558 N -4.245306 -1.447131 -1.819492 H -4.152570 -2.287721 -2.395794 C -5.572022 -0.747379 -1.722707 H -6.146861 -1.321378 -2.473605 H -5.976467 -0.710793 -0.700460 H -5.409721 0.300274 -2.011311 NMA-30water-NPT-pos-1_08123 FINAL SINGLE POINT ENERGY -248.227120724834 Magnitude (Debye) : 4.57389 C -1.792460 -1.660228 -1.821256 H -1.238440 -2.125083 -0.992920 H -1.195976 -0.975313 -2.404146 H -2.049019 -2.456920 -2.519394 C -3.091455 -0.962373 -1.350020 O -2.944152 0.063362 -0.612224 N -4.235991 -1.441052 -1.819892 H -4.150332 -2.299359 -2.374053 C -5.573413 -0.748226 -1.723108 H -6.139432 -1.313051 -2.478931 H -5.969765 -0.739596 -0.689175 H -5.402244 0.301897 -2.035567 NMA-30water-NPT-pos-1_08124 FINAL SINGLE POINT ENERGY -248.226819211993 Magnitude (Debye) : 4.65223 C -1.796233 -1.656879 -1.818903 H -1.215026 -2.101787 -1.018628 H -1.172282 -0.985827 -2.395741 H -2.038982 -2.459522 -2.512518 C -3.088799 -0.967528 -1.349546 O -2.946181 0.064351 -0.612251 N -4.226644 -1.434724 -1.819968 H -4.151345 -2.305917 -2.350276 C -5.573435 -0.749334 -1.723878 H -6.135901 -1.299910 -2.478584 H -5.959409 -0.771753 -0.685749 H -5.397319 0.297557 -2.059083 NMA-30water-NPT-pos-1_08125 FINAL SINGLE POINT ENERGY -248.226026376390 Magnitude (Debye) : 4.70641 C -1.800828 -1.653984 -1.816860 H -1.193507 -2.075488 -1.043557 H -1.148661 -0.991369 -2.385375 H -2.029341 -2.463192 -2.504790 C -3.084694 -0.971609 -1.348741 O -2.948654 0.064737 -0.612674 N -4.217640 -1.428308 -1.819861 H -4.155201 -2.308179 -2.325433 C -5.571904 -0.750575 -1.724946 H -6.137461 -1.284373 -2.474418 H -5.945830 -0.805238 -0.690837 H -5.395662 0.286654 -2.079529 NMA-30water-NPT-pos-1_08126 FINAL SINGLE POINT ENERGY -248.224817303469 Magnitude (Debye) : 4.73109 C -1.806003 -1.651385 -1.815493 H -1.172430 -2.049140 -1.062631 H -1.127941 -0.992269 -2.373414 H -2.020665 -2.468064 -2.496793 C -3.079087 -0.974348 -1.347472 O -2.951559 0.064524 -0.613505 N -4.209327 -1.421887 -1.819682 H -4.161302 -2.308101 -2.301121 C -5.568658 -0.751926 -1.726303 H -6.145180 -1.269208 -2.468770 H -5.930185 -0.838127 -0.702875 H -5.397464 0.270580 -2.095319 NMA-30water-NPT-pos-1_08127 FINAL SINGLE POINT ENERGY -248.223622025338 Magnitude (Debye) : 4.72369 C -1.811435 -1.648960 -1.815046 H -1.150991 -2.024949 -1.072267 H -1.112947 -0.989175 -2.360295 H -2.013366 -2.474087 -2.488987 C -3.072030 -0.975569 -1.345665 O -2.954857 0.063766 -0.614724 N -4.201977 -1.415502 -1.819517 H -4.168959 -2.308148 -2.279057 C -5.563595 -0.753491 -1.728036 H -6.159407 -1.256814 -2.463569 H -5.914178 -0.868808 -0.718399 H -5.402400 0.252545 -2.105735 NMA-30water-NPT-pos-1_08128 FINAL SINGLE POINT ENERGY -248.222855734084 Magnitude (Debye) : 4.68511 C -1.816679 -1.646700 -1.815527 H -1.130149 -2.003757 -1.071660 H -1.105913 -0.982735 -2.346703 H -2.007663 -2.480974 -2.481583 C -3.063688 -0.975200 -1.343313 O -2.958475 0.062565 -0.616274 N -4.195753 -1.409203 -1.819463 H -4.177461 -2.310275 -2.260490 C -5.556738 -0.755503 -1.730329 H -6.179202 -1.248569 -2.459538 H -5.899717 -0.896092 -0.732919 H -5.409763 0.236984 -2.110898 NMA-30water-NPT-pos-1_08129 FINAL SINGLE POINT ENERGY -248.222770375573 Magnitude (Debye) : 4.61936 C -1.821204 -1.644700 -1.816713 H -1.112654 -1.985209 -1.062674 H -1.108075 -0.973418 -2.333612 H -2.003589 -2.488227 -2.474530 C -3.054340 -0.973282 -1.340479 O -2.962316 0.061063 -0.618058 N -4.190698 -1.403111 -1.819638 H -4.186098 -2.314996 -2.245777 C -5.548257 -0.758260 -1.733385 H -6.202181 -1.244626 -2.455999 H -5.888393 -0.919138 -0.742417 H -5.418714 0.228391 -2.111440 NMA-30water-NPT-pos-1_08130 FINAL SINGLE POINT ENERGY -248.223558028821 Magnitude (Debye) : 4.53313 C -1.824506 -1.643098 -1.818252 H -1.101909 -1.968438 -1.048585 H -1.119490 -0.961426 -2.322244 H -2.001044 -2.495220 -2.467599 C -3.044356 -0.969960 -1.337296 O -2.966264 0.059430 -0.619940 N -4.186738 -1.397421 -1.820181 H -4.194135 -2.321177 -2.234409 C -5.538457 -0.761989 -1.737305 H -6.224956 -1.244220 -2.451439 H -5.880930 -0.937190 -0.744976 H -5.428573 0.229674 -2.107908 NMA-30water-NPT-pos-1_08131 FINAL SINGLE POINT ENERGY -248.225103516162 Magnitude (Debye) : 4.43515 C -1.826232 -1.642020 -1.819770 H -1.100638 -1.952680 -1.032728 H -1.139074 -0.946705 -2.313971 H -1.999854 -2.501340 -2.460534 C -3.034180 -0.965480 -1.333959 O -2.970198 0.057865 -0.621757 N -4.183716 -1.392362 -1.821222 H -4.200823 -2.326697 -2.225433 C -5.527738 -0.766717 -1.742014 H -6.243965 -1.246211 -2.444363 H -5.876948 -0.949368 -0.741512 H -5.438970 0.240757 -2.100239 NMA-30water-NPT-pos-1_08132 FINAL SINGLE POINT ENERGY -248.226945369087 Magnitude (Debye) : 4.33479 C -1.826236 -1.641538 -1.820951 H -1.110049 -1.937567 -1.017635 H -1.164870 -0.929070 -2.310164 H -1.999833 -2.506142 -2.453209 C -3.024297 -0.960173 -1.330722 O -2.974015 0.056586 -0.623324 N -4.181428 -1.388136 -1.822861 H -4.205480 -2.329525 -2.217993 C -5.516558 -0.772218 -1.747279 H -6.256276 -1.249568 -2.433970 H -5.875211 -0.954749 -0.735069 H -5.449735 0.258466 -2.087792 NMA-30water-NPT-pos-1_08133 FINAL SINGLE POINT ENERGY -248.228743814754 Magnitude (Debye) : 4.24075 C -1.824583 -1.641651 -1.821584 H -1.129502 -1.923190 -1.004607 H -1.194529 -0.908495 -2.311926 H -2.000823 -2.509461 -2.445719 C -3.015212 -0.954430 -1.327880 O -2.977642 0.055819 -0.624458 N -4.179653 -1.384862 -1.825148 H -4.207590 -2.328606 -2.211706 C -5.505386 -0.778080 -1.752773 H -6.260136 -1.253679 -2.420466 H -5.874156 -0.952701 -0.729306 H -5.460646 0.277828 -2.069916 NMA-30water-NPT-pos-1_08134 FINAL SINGLE POINT ENERGY -248.230194066608 Magnitude (Debye) : 4.16014 C -1.821497 -1.642242 -1.821608 H -1.156527 -1.910055 -0.993535 H -1.225886 -0.885558 -2.319735 H -2.002697 -2.511433 -2.438384 C -3.007406 -0.948661 -1.325737 O -2.981037 0.055785 -0.624989 N -4.178162 -1.382552 -1.828082 H -4.206860 -2.324287 -2.206796 C -5.494642 -0.783808 -1.758130 H -6.255252 -1.258505 -2.405110 H -5.872370 -0.943192 -0.727151 H -5.471259 0.293831 -2.046576 NMA-30water-NPT-pos-1_08135 FINAL SINGLE POINT ENERGY -248.230847868938 Magnitude (Debye) : 4.09831 C -1.817307 -1.643066 -1.821124 H -1.187162 -1.898958 -0.982948 H -1.257338 -0.861789 -2.333157 H -2.005352 -2.512425 -2.431659 C -3.001295 -0.943244 -1.324568 O -2.984170 0.056672 -0.624779 N -4.176718 -1.381112 -1.831606 H -4.203228 -2.318239 -2.204010 C -5.484640 -0.788919 -1.762981 H -6.242822 -1.264604 -2.390058 H -5.868890 -0.926940 -0.730045 H -5.480889 0.302764 -2.018662 NMA-30water-NPT-pos-1_08136 FINAL SINGLE POINT ENERGY -248.230617529417 Magnitude (Debye) : 4.05898 C -1.812377 -1.643774 -1.820366 H -1.216727 -1.890754 -0.970523 H -1.287835 -0.839633 -2.350827 H -2.008662 -2.512892 -2.425978 C -2.997201 -0.938476 -1.324578 O -2.987019 0.058605 -0.623740 N -4.175073 -1.380383 -1.835623 H -4.196819 -2.312879 -2.204345 C -5.475549 -0.793011 -1.766997 H -6.225272 -1.272995 -2.378009 H -5.863352 -0.905397 -0.737689 H -5.488699 0.302941 -1.987994 NMA-30water-NPT-pos-1_08137 FINAL SINGLE POINT ENERGY -248.229754688562 Magnitude (Debye) : 4.04533 C -1.807048 -1.644004 -1.819598 H -1.241047 -1.885982 -0.954263 H -1.316548 -0.821931 -2.370754 H -2.012446 -2.513199 -2.421582 C -2.995326 -0.934537 -1.325873 O -2.989562 0.061625 -0.621844 N -4.172985 -1.380201 -1.840026 H -4.187881 -2.310349 -2.208632 C -5.467407 -0.795833 -1.769934 H -6.205600 -1.284790 -2.371591 H -5.856023 -0.880638 -0.748149 H -5.493836 0.294997 -1.957153 NMA-30water-NPT-pos-1_08138 FINAL SINGLE POINT ENERGY -248.228571729236 Magnitude (Debye) : 4.05945 C -1.801574 -1.643477 -1.818962 H -1.257656 -1.884499 -0.933981 H -1.342514 -0.811168 -2.390811 H -2.016421 -2.513498 -2.418391 C -2.995739 -0.931470 -1.328435 O -2.991783 0.065669 -0.619131 N -4.170238 -1.380475 -1.844727 H -4.176729 -2.311451 -2.217114 C -5.460180 -0.797355 -1.771688 H -6.186331 -1.300574 -2.372513 H -5.847714 -0.855142 -0.758313 H -5.495556 0.281867 -1.929204 NMA-30water-NPT-pos-1_08139 FINAL SINGLE POINT ENERGY -248.227249561441 Magnitude (Debye) : 4.10140 C -1.796106 -1.642072 -1.818386 H -1.266208 -1.885368 -0.912000 H -1.364462 -0.808829 -2.409212 H -2.020211 -2.513685 -2.415977 C -2.998370 -0.929181 -1.332126 O -2.993666 0.070582 -0.615707 N -4.166658 -1.381220 -1.849672 H -4.163724 -2.315186 -2.229278 C -5.453844 -0.797800 -1.772316 H -6.168574 -1.319781 -2.380819 H -5.839503 -0.831493 -0.764761 H -5.493331 0.268294 -1.907321 NMA-30water-NPT-pos-1_08140 FINAL SINGLE POINT ENERGY -248.225999946390 Magnitude (Debye) : 4.16817 C -1.790743 -1.639827 -1.817630 H -1.267886 -1.887136 -0.892365 H -1.380829 -0.815056 -2.424859 H -2.023391 -2.513487 -2.413668 C -3.003009 -0.927463 -1.336702 O -2.995216 0.076131 -0.611732 N -4.162154 -1.382526 -1.854843 H -4.149291 -2.319248 -2.244053 C -5.448430 -0.797596 -1.771993 H -6.151856 -1.340509 -2.394762 H -5.832318 -0.812017 -0.764974 H -5.486909 0.259549 -1.894293 NMA-30water-NPT-pos-1_08141 FINAL SINGLE POINT ENERGY -248.225387869748 Magnitude (Debye) : 4.25359 C -1.785599 -1.636911 -1.816390 H -1.264414 -1.888303 -0.879231 H -1.389916 -0.828614 -2.437513 H -2.025570 -2.512622 -2.410712 C -3.009331 -0.926035 -1.341847 O -2.996462 0.082038 -0.607404 N -4.156743 -1.384494 -1.860243 H -4.133932 -2.321136 -2.260253 C -5.444029 -0.797186 -1.770920 H -6.134849 -1.360002 -2.411440 H -5.826525 -0.798451 -0.758425 H -5.476304 0.259345 -1.892027 NMA-30water-NPT-pos-1_08142 FINAL SINGLE POINT ENERGY -248.225791496062 Magnitude (Debye) : 4.34980 C -1.780843 -1.633565 -1.814416 H -1.257288 -1.887708 -0.875471 H -1.390101 -0.847166 -2.447749 H -2.026483 -2.510982 -2.406473 C -3.016916 -0.924576 -1.347208 O -2.997472 0.088014 -0.602944 N -4.150575 -1.387167 -1.865873 H -4.118195 -2.319183 -2.277017 C -5.440746 -0.796821 -1.769250 H -6.116382 -1.375473 -2.427774 H -5.821786 -0.791725 -0.746888 H -5.461757 0.267930 -1.901182 NMA-30water-NPT-pos-1_08143 FINAL SINGLE POINT ENERGY -248.226841743888 Magnitude (Debye) : 4.44840 C -1.776689 -1.630028 -1.811573 H -1.247355 -1.884741 -0.881928 H -1.380137 -0.867869 -2.456634 H -2.026036 -2.508736 -2.400561 C -3.025259 -0.922763 -1.352428 O -2.998334 0.093788 -0.598570 N -4.143911 -1.390494 -1.871719 H -4.102613 -2.313137 -2.294068 C -5.438624 -0.796477 -1.767083 H -6.096113 -1.384821 -2.441300 H -5.817273 -0.791910 -0.733741 H -5.443749 0.281816 -1.921057 NMA-30water-NPT-pos-1_08144 FINAL SINGLE POINT ENERGY -248.227983922137 Magnitude (Debye) : 4.54195 C -1.773361 -1.626455 -1.807901 H -1.234645 -1.879422 -0.897189 H -1.359530 -0.888247 -2.465114 H -2.024323 -2.506341 -2.392885 C -3.033798 -0.920293 -1.357170 O -2.999147 0.099127 -0.594489 N -4.137094 -1.394325 -1.877735 H -4.087623 -2.304207 -2.311768 C -5.437585 -0.795938 -1.764504 H -6.074758 -1.387040 -2.450620 H -5.812077 -0.798315 -0.722708 H -5.423045 0.295442 -1.949781 NMA-30water-NPT-pos-1_08145 FINAL SINGLE POINT ENERGY -248.228784580297 Magnitude (Debye) : 4.62362 C -1.771047 -1.622849 -1.803646 H -1.218397 -1.872362 -0.917812 H -1.328929 -0.907011 -2.473338 H -2.021593 -2.504442 -2.383634 C -3.041935 -0.916903 -1.361134 O -3.000005 0.103847 -0.590875 N -4.130491 -1.398447 -1.883848 H -4.073521 -2.294603 -2.330935 C -5.437398 -0.794936 -1.761626 H -6.054026 -1.382373 -2.455560 H -5.805581 -0.809687 -0.716698 H -5.400678 0.303383 -1.984683 NMA-30water-NPT-pos-1_08146 FINAL SINGLE POINT ENERGY -248.229130368694 Magnitude (Debye) : 4.68760 C -1.769849 -1.619067 -1.799228 H -1.197403 -1.864542 -0.939158 H -1.290312 -0.924308 -2.480351 H -2.018191 -2.503697 -2.373174 C -3.049086 -0.912398 -1.364085 O -3.000988 0.107817 -0.587867 N -4.124453 -1.402642 -1.889973 H -4.060460 -2.286616 -2.352424 C -5.437702 -0.793258 -1.758609 H -6.036368 -1.372220 -2.457105 H -5.797681 -0.824443 -0.717045 H -5.377834 0.301901 -2.022746 NMA-30water-NPT-pos-1_08147 FINAL SINGLE POINT ENERGY -248.229146098172 Magnitude (Debye) : 4.72747 C -1.769725 -1.614905 -1.795097 H -1.170828 -1.856892 -0.956915 H -1.246789 -0.941249 -2.484429 H -2.014481 -2.504569 -2.361896 C -3.054731 -0.906662 -1.365859 O -3.002162 0.110954 -0.585555 N -4.119257 -1.406757 -1.896040 H -4.048511 -2.281527 -2.376576 C -5.438045 -0.790803 -1.755677 H -6.024519 -1.358812 -2.457053 H -5.788847 -0.840883 -0.723184 H -5.355691 0.289651 -2.061023 NMA-30water-NPT-pos-1_08148 FINAL SINGLE POINT ENERGY -248.228862525775 Magnitude (Debye) : 4.73688 C -1.770437 -1.610210 -1.791545 H -1.139332 -1.849806 -0.968806 H -1.202051 -0.959083 -2.483824 H -2.010781 -2.507164 -2.350067 C -3.058463 -0.899680 -1.366388 O -3.003569 0.113223 -0.583981 N -4.115069 -1.410747 -1.902011 H -4.037728 -2.278962 -2.402824 C -5.437961 -0.787627 -1.753127 H -6.020838 -1.344596 -2.457328 H -5.780048 -0.857374 -0.732754 H -5.335251 0.267838 -2.097003 NMA-30water-NPT-pos-1_08149 FINAL SINGLE POINT ENERGY -248.228041846110 Magnitude (Debye) : 4.71076 C -1.771554 -1.604960 -1.788609 H -1.105682 -1.842966 -0.975217 H -1.159713 -0.978515 -2.477469 H -2.007324 -2.511151 -2.337738 C -3.060031 -0.891555 -1.365717 O -3.005239 0.114640 -0.583132 N -4.111931 -1.414643 -1.907871 H -4.028183 -2.277140 -2.429759 C -5.437069 -0.783983 -1.751331 H -6.026560 -1.331482 -2.459068 H -5.772514 -0.872489 -0.742239 H -5.317206 0.240073 -2.128941 NMA-30water-NPT-pos-1_08150 FINAL SINGLE POINT ENERGY -248.226618961651 Magnitude (Debye) : 4.64744 C -1.772553 -1.599274 -1.786119 H -1.074187 -1.835627 -0.978250 H -1.122757 -0.999392 -2.465371 H -2.004272 -2.515820 -2.324767 C -3.059362 -0.882524 -1.364016 O -3.007193 0.115275 -0.582942 N -4.109779 -1.418495 -1.913600 H -4.019965 -2.273826 -2.455639 C -5.435176 -0.780326 -1.750679 H -6.041311 -1.320311 -2.461972 H -5.767345 -0.885042 -0.748206 H -5.301876 0.211843 -2.156082 NMA-30water-NPT-pos-1_08151 FINAL SINGLE POINT ENERGY -248.225058934869 Magnitude (Debye) : 4.55059 C -1.772959 -1.593362 -1.783819 H -1.049354 -1.827102 -0.980110 H -1.093154 -1.020677 -2.448716 H -2.001747 -2.520250 -2.310930 C -3.056563 -0.872954 -1.361588 O -3.009456 0.115265 -0.583292 N -4.108481 -1.422297 -1.919141 H -4.013142 -2.267335 -2.479035 C -5.432335 -0.777239 -1.751463 H -6.063179 -1.310850 -2.464369 H -5.765045 -0.893996 -0.748801 H -5.289256 0.189383 -2.178585 NMA-30water-NPT-pos-1_08152 FINAL SINGLE POINT ENERGY -248.224100817098 Magnitude (Debye) : 4.42990 C -1.772464 -1.587476 -1.781452 H -1.034646 -1.817099 -0.981975 H -1.071638 -1.040598 -2.429738 H -1.999867 -2.523549 -2.296071 C -3.051881 -0.863315 -1.358837 O -3.012052 0.114803 -0.584024 N -4.107868 -1.425957 -1.924380 H -4.007698 -2.257152 -2.499301 C -5.428795 -0.775260 -1.753797 H -6.089281 -1.302258 -2.463961 H -5.765237 -0.898335 -0.744604 H -5.279228 0.177840 -2.196960 NMA-30water-NPT-pos-1_08153 FINAL SINGLE POINT ENERGY -248.224133639334 Magnitude (Debye) : 4.30007 C -1.770982 -1.581854 -1.778805 H -1.031762 -1.805821 -0.983564 H -1.057692 -1.056930 -2.411415 H -1.998757 -2.525077 -2.280229 C -3.045651 -0.854137 -1.356233 O -3.014998 0.114129 -0.584947 N -4.107761 -1.429287 -1.929143 H -4.003489 -2.244072 -2.516742 C -5.424891 -0.774687 -1.757641 H -6.116492 -1.293623 -2.458727 H -5.766763 -0.897071 -0.738245 H -5.271861 0.179349 -2.211182 NMA-30water-NPT-pos-1_08154 FINAL SINGLE POINT ENERGY -248.225051347336 Magnitude (Debye) : 4.17773 C -1.768631 -1.576677 -1.775736 H -1.040417 -1.793903 -0.983193 H -1.049828 -1.067410 -2.396939 H -1.998552 -2.524605 -2.263720 C -3.038250 -0.845947 -1.354249 O -3.018298 0.113499 -0.585862 N -4.107987 -1.432037 -1.933222 H -4.000259 -2.229879 -2.532467 C -5.420934 -0.775469 -1.762890 H -6.142066 -1.284356 -2.447555 H -5.768093 -0.889424 -0.733103 H -5.267560 0.192299 -2.220215 NMA-30water-NPT-pos-1_08155 FINAL SINGLE POINT ENERGY -248.226649527559 Magnitude (Debye) : 4.07750 C -1.765670 -1.572035 -1.772203 H -1.058510 -1.782246 -0.978129 H -1.046226 -1.070298 -2.388964 H -1.999367 -2.522366 -2.247139 C -3.030061 -0.839199 -1.353308 O -3.021940 0.113146 -0.586582 N -4.108387 -1.433954 -1.936415 H -3.997703 -2.216635 -2.547919 C -5.417143 -0.777260 -1.769417 H -6.164045 -1.274400 -2.430519 H -5.767760 -0.875047 -0.732007 H -5.266887 0.212333 -2.222424 NMA-30water-NPT-pos-1_08156 FINAL SINGLE POINT ENERGY -248.228972342484 Magnitude (Debye) : 4.00824 C -1.762381 -1.567892 -1.768283 H -1.082728 -1.771755 -0.965275 H -1.045578 -1.064958 -2.388758 H -2.001253 -2.518967 -2.231287 C -3.021457 -0.834211 -1.353728 O -3.025897 0.113244 -0.586965 N -4.108805 -1.434864 -1.938587 H -3.995589 -2.205735 -2.564179 C -5.413616 -0.779548 -1.777060 H -6.181507 -1.264300 -2.408895 H -5.764654 -0.854150 -0.736423 H -5.270238 0.234213 -2.216476 NMA-30water-NPT-pos-1_08157 FINAL SINGLE POINT ENERGY -248.231816018384 Magnitude (Debye) : 3.97146 C -1.758937 -1.564109 -1.764142 H -1.109629 -1.763014 -0.942315 H -1.047647 -1.052192 -2.395661 H -2.004130 -2.515193 -2.217019 C -3.012795 -0.831121 -1.355684 O -3.030125 0.113876 -0.586929 N -4.109077 -1.434716 -1.939704 H -3.993865 -2.197216 -2.581359 C -5.410332 -0.781787 -1.785600 H -6.194638 -1.255160 -2.384949 H -5.758174 -0.827509 -0.746148 H -5.277595 0.253364 -2.202054 NMA-30water-NPT-pos-1_08158 FINAL SINGLE POINT ENERGY -248.234462112732 Magnitude (Debye) : 3.96266 C -1.755325 -1.560504 -1.759926 H -1.136878 -1.755982 -0.909066 H -1.053141 -1.034071 -2.407222 H -2.007717 -2.511738 -2.205051 C -3.004423 -0.829874 -1.359193 O -3.034563 0.115024 -0.586475 N -4.109030 -1.433590 -1.939848 H -3.992666 -2.189771 -2.598510 C -5.407174 -0.783485 -1.794772 H -6.204566 -1.248464 -2.361522 H -5.748263 -0.796391 -0.759401 H -5.288466 0.266761 -2.180132 NMA-30water-NPT-pos-1_08159 FINAL SINGLE POINT ENERGY -248.235986884450 Magnitude (Debye) : 3.97476 C -1.751372 -1.556928 -1.755657 H -1.163838 -1.749946 -0.868226 H -1.063005 -1.013322 -2.419989 H -2.011495 -2.508956 -2.195803 C -2.996685 -0.830246 -1.364128 O -3.039144 0.116577 -0.585673 N -4.108505 -1.431644 -1.939175 H -3.992224 -2.181460 -2.614123 C -5.403996 -0.784273 -1.804292 H -6.212861 -1.245723 -2.341401 H -5.735341 -0.762441 -0.773282 H -5.301940 0.273303 -2.152959 NMA-30water-NPT-pos-1_08160 FINAL SINGLE POINT ENERGY -248.235825491752 Magnitude (Debye) : 4.00144 C -1.746870 -1.553327 -1.751214 H -1.191037 -1.743804 -0.824765 H -1.077665 -0.992604 -2.430502 H -2.014713 -2.506731 -2.189325 C -2.989922 -0.831886 -1.370245 O -3.043808 0.118358 -0.584662 N -4.107380 -1.429051 -1.937871 H -3.992730 -2.170623 -2.626863 C -5.400720 -0.783969 -1.813881 H -6.220727 -1.248007 -2.326591 H -5.720137 -0.727574 -0.784621 H -5.316821 0.273917 -2.123843 NMA-30water-NPT-pos-1_08161 FINAL SINGLE POINT ENERGY -248.234078548747 Magnitude (Debye) : 4.03864 C -1.741706 -1.549742 -1.746401 H -1.219096 -1.736507 -0.784317 H -1.096581 -0.973940 -2.436097 H -2.016469 -2.504537 -2.185348 C -2.984464 -0.834373 -1.377226 O -3.048506 0.120160 -0.583617 N -4.105594 -1.425943 -1.936105 H -3.994214 -2.156543 -2.636131 C -5.397415 -0.782606 -1.823256 H -6.228243 -1.255517 -2.317793 H -5.703426 -0.693893 -0.791039 H -5.331803 0.271332 -2.096753 NMA-30water-NPT-pos-1_08162 FINAL SINGLE POINT ENERGY -248.231321971585 Magnitude (Debye) : 4.08432 C -1.735932 -1.546286 -1.741020 H -1.247935 -1.727389 -0.751595 H -1.118138 -0.958371 -2.435364 H -2.015826 -2.501656 -2.183407 C -2.980601 -0.837253 -1.384708 O -3.053195 0.121767 -0.582735 N -4.103148 -1.422392 -1.934008 H -3.996496 -2.139672 -2.642312 C -5.394292 -0.780382 -1.832113 H -6.234154 -1.267489 -2.314389 H -5.685805 -0.663596 -0.791792 H -5.345670 0.269357 -2.075742 NMA-30water-NPT-pos-1_08163 FINAL SINGLE POINT ENERGY -248.228378983894 Magnitude (Debye) : 4.13729 C -1.729768 -1.543103 -1.734922 H -1.276528 -1.716311 -0.729404 H -1.139793 -0.945831 -2.428289 H -2.011962 -2.497473 -2.183003 C -2.978547 -0.840084 -1.392311 O -3.057834 0.122984 -0.582207 N -4.100108 -1.418409 -1.931666 H -3.999200 -2.121483 -2.646679 C -5.391630 -0.777549 -1.840123 H -6.236405 -1.282461 -2.314896 H -5.667649 -0.638793 -0.787940 H -5.357484 0.271499 -2.064247 NMA-30water-NPT-pos-1_08164 FINAL SINGLE POINT ENERGY -248.225973749211 Magnitude (Debye) : 4.19603 C -1.723558 -1.540336 -1.728037 H -1.303003 -1.703645 -0.718196 H -1.158411 -0.935234 -2.416104 H -2.004289 -2.491720 -2.183735 C -2.978416 -0.842457 -1.399657 O -3.062386 0.123643 -0.582206 N -4.096592 -1.413977 -1.929149 H -4.001838 -2.103957 -2.650973 C -5.389659 -0.774256 -1.846973 H -6.233000 -1.298758 -2.317613 H -5.649238 -0.621189 -0.781807 H -5.366696 0.279353 -2.064488 NMA-30water-NPT-pos-1_08165 FINAL SINGLE POINT ENERGY -248.224559137456 Magnitude (Debye) : 4.25761 C -1.717710 -1.538074 -1.720408 H -1.324892 -1.690201 -0.715962 H -1.170819 -0.924851 -2.400783 H -1.992518 -2.484599 -2.185384 C -2.980196 -0.844017 -1.406387 O -3.066810 0.123620 -0.582872 N -4.092764 -1.409100 -1.926556 H -4.003941 -2.088820 -2.656699 C -5.388482 -0.770470 -1.852412 H -6.222730 -1.314921 -2.321128 H -5.630924 -0.611759 -0.776128 H -5.373121 0.291739 -2.077192 NMA-30water-NPT-pos-1_08166 FINAL SINGLE POINT ENERGY -248.224237700521 Magnitude (Debye) : 4.31677 C -1.712613 -1.536304 -1.712245 H -1.339478 -1.677089 -0.718490 H -1.174542 -0.913011 -2.384202 H -1.976680 -2.476763 -2.187940 C -2.983735 -0.844479 -1.412180 O -3.071070 0.122836 -0.584298 N -4.088819 -1.403857 -1.924059 H -4.005156 -2.076833 -2.664409 C -5.388039 -0.766009 -1.856289 H -6.205541 -1.330008 -2.324603 H -5.613262 -0.610540 -0.773249 H -5.376843 0.305214 -2.101670 NMA-30water-NPT-pos-1_08167 FINAL SINGLE POINT ENERGY -248.225041802857 Magnitude (Debye) : 4.36600 C -1.708556 -1.534873 -1.703917 H -1.344314 -1.665487 -0.720345 H -1.168486 -0.898932 -2.367252 H -1.957064 -2.469150 -2.191545 C -2.988738 -0.843647 -1.416767 O -3.075135 0.121268 -0.586525 N -4.084973 -1.398413 -1.921919 H -4.005277 -2.067548 -2.673417 C -5.388117 -0.760645 -1.858577 H -6.182575 -1.343732 -2.327850 H -5.597054 -0.616622 -0.774528 H -5.378116 0.315513 -2.136125 NMA-30water-NPT-pos-1_08168 FINAL SINGLE POINT ENERGY -248.226963089537 Magnitude (Debye) : 4.39712 C -1.705652 -1.533503 -1.695843 H -1.337957 -1.656339 -0.716863 H -1.153220 -0.883185 -2.349448 H -1.934128 -2.462706 -2.196380 C -2.994792 -0.841431 -1.419952 O -3.078990 0.118960 -0.589534 N -4.081459 -1.392996 -1.920449 H -4.004218 -2.059692 -2.682188 C -5.388402 -0.754218 -1.859392 H -6.155938 -1.356447 -2.331247 H -5.583334 -0.628285 -0.779967 H -5.377319 0.318941 -2.178050 NMA-30water-NPT-pos-1_08169 FINAL SINGLE POINT ENERGY -248.229531279172 Magnitude (Debye) : 4.40370 C -1.703816 -1.531879 -1.688288 H -1.320744 -1.650095 -0.706485 H -1.130698 -0.867476 -2.329324 H -1.908402 -2.458056 -2.202485 C -3.001407 -0.837863 -1.421633 O -3.082643 0.116029 -0.593237 N -4.078520 -1.387842 -1.919955 H -4.001965 -2.051881 -2.689122 C -5.388562 -0.746701 -1.859000 H -6.128217 -1.368922 -2.335475 H -5.573301 -0.643256 -0.788119 H -5.374919 0.313262 -2.224639 NMA-30water-NPT-pos-1_08170 FINAL SINGLE POINT ENERGY -248.231813181252 Magnitude (Debye) : 4.38221 C -1.702785 -1.529739 -1.681245 H -1.295059 -1.646683 -0.691601 H -1.103620 -0.853916 -2.305272 H -1.880428 -2.455232 -2.209605 C -3.008072 -0.833112 -1.421817 O -3.086130 0.112671 -0.597487 N -4.076391 -1.383142 -1.920669 H -3.998538 -2.043255 -2.693274 C -5.388332 -0.738253 -1.857805 H -6.101818 -1.381913 -2.341122 H -5.568160 -0.659018 -0.796406 H -5.371438 0.298078 -2.273163 NMA-30water-NPT-pos-1_08171 FINAL SINGLE POINT ENERGY -248.233027338383 Magnitude (Debye) : 4.33323 C -1.702194 -1.526939 -1.674500 H -1.264774 -1.645747 -0.677035 H -1.074779 -0.844271 -2.276286 H -1.850765 -2.453553 -2.217124 C -3.014302 -0.827473 -1.420625 O -3.089503 0.109151 -0.602075 N -4.075264 -1.379006 -1.922699 H -3.993975 -2.033801 -2.694749 C -5.387571 -0.729222 -1.856286 H -6.078367 -1.395649 -2.348247 H -5.568906 -0.673147 -0.801984 H -5.367411 0.274855 -2.321307 NMA-30water-NPT-pos-1_08172 FINAL SINGLE POINT ENERGY -248.232979050741 Magnitude (Debye) : 4.26106 C -1.701670 -1.523462 -1.667789 H -1.234219 -1.646915 -0.667607 H -1.046564 -0.839436 -2.242347 H -1.820055 -2.451773 -2.224154 C -3.019683 -0.821353 -1.418286 O -3.092821 0.105791 -0.606741 N -4.075255 -1.375445 -1.926016 H -3.988328 -2.024359 -2.694702 C -5.386274 -0.720131 -1.854880 H -6.058502 -1.409557 -2.356162 H -5.576055 -0.683559 -0.803007 H -5.363344 0.246665 -2.367427 NMA-30water-NPT-pos-1_08173 FINAL SINGLE POINT ENERGY -248.231871705275 Magnitude (Debye) : 4.17397 C -1.700906 -1.519394 -1.660907 H -1.207269 -1.649987 -0.666380 H -1.020647 -0.839207 -2.204486 H -1.789088 -2.448438 -2.229755 C -3.023906 -0.815246 -1.415131 O -3.096139 0.102952 -0.611191 N -4.076383 -1.372386 -1.930460 H -3.981683 -2.016309 -2.694976 C -5.384551 -0.711599 -1.853876 H -6.042127 -1.422397 -2.363568 H -5.589436 -0.688626 -0.799668 H -5.359695 0.217558 -2.410623 NMA-30water-NPT-pos-1_08174 FINAL SINGLE POINT ENERGY -248.230207399982 Magnitude (Debye) : 4.08354 C -1.699704 -1.514888 -1.653756 H -1.186761 -1.655010 -0.673949 H -0.997836 -0.842287 -2.164619 H -1.758820 -2.442316 -2.233218 C -3.026771 -0.809689 -1.411556 O -3.099504 0.100999 -0.615116 N -4.078567 -1.369717 -1.935801 H -3.974205 -2.010977 -2.697402 C -5.382579 -0.704217 -1.853387 H -6.028898 -1.432719 -2.368953 H -5.608131 -0.687168 -0.794269 H -5.356876 0.191583 -2.450497 NMA-30water-NPT-pos-1_08175 FINAL SINGLE POINT ENERGY -248.228407994994 Magnitude (Debye) : 4.00259 C -1.698000 -1.510109 -1.646352 H -1.174177 -1.662316 -0.688338 H -0.978106 -0.846502 -2.125215 H -1.730324 -2.432759 -2.234297 C -3.028192 -0.805205 -1.407980 O -3.102952 0.100268 -0.618225 N -4.081625 -1.367334 -1.941799 H -3.966210 -2.008943 -2.702977 C -5.380545 -0.698420 -1.853425 H -6.018634 -1.439360 -2.371032 H -5.630597 -0.678437 -0.790247 H -5.355256 0.171697 -2.486626 NMA-30water-NPT-pos-1_08176 FINAL SINGLE POINT ENERGY -248.226846156810 Magnitude (Debye) : 3.94210 C -1.695853 -1.505182 -1.638828 H -1.169528 -1.672510 -0.705272 H -0.960849 -0.849245 -2.088822 H -1.704697 -2.419897 -2.233363 C -3.028176 -0.802233 -1.404784 O -3.106502 0.101019 -0.620280 N -4.085285 -1.365186 -1.948259 H -3.958238 -2.009647 -2.711383 C -5.378602 -0.694401 -1.854013 H -6.011518 -1.441774 -2.369061 H -5.654931 -0.662121 -0.790861 H -5.355145 0.159093 -2.518045 NMA-30water-NPT-pos-1_08177 FINAL SINGLE POINT ENERGY -248.225924681925 Magnitude (Debye) : 3.90865 C -1.693409 -1.500149 -1.631420 H -1.171518 -1.686419 -0.718918 H -0.945370 -0.848123 -2.057506 H -1.682946 -2.404634 -2.231425 C -3.026820 -0.801062 -1.402250 O -3.110158 0.103396 -0.621139 N -4.089216 -1.363273 -1.955041 H -3.951046 -2.011577 -2.721191 C -5.376857 -0.692101 -1.855253 H -6.008141 -1.440174 -2.362984 H -5.679167 -0.638358 -0.798198 H -5.356772 0.153288 -2.543189 NMA-30water-NPT-pos-1_08178 FINAL SINGLE POINT ENERGY -248.226278299522 Magnitude (Debye) : 3.90315 C -1.690813 -1.494954 -1.624408 H -1.178236 -1.704863 -0.723453 H -0.931455 -0.841638 -2.032331 H -1.665875 -2.388429 -2.229977 C -3.024303 -0.801786 -1.400524 O -3.113920 0.107402 -0.620780 N -4.093075 -1.361621 -1.962035 H -3.945503 -2.012930 -2.730613 C -5.375385 -0.691282 -1.857331 H -6.009412 -1.435486 -2.353421 H -5.701555 -0.607688 -0.812700 H -5.360249 0.152796 -2.560353 NMA-30water-NPT-pos-1_08179 FINAL SINGLE POINT ENERGY -248.228258124458 Magnitude (Debye) : 3.92126 C -1.688104 -1.489490 -1.617981 H -1.188356 -1.728193 -0.715350 H -0.919692 -0.829594 -2.013122 H -1.653999 -2.372865 -2.230650 C -3.020884 -0.804286 -1.399600 O -3.117784 0.112891 -0.619308 N -4.096555 -1.360238 -1.969124 H -3.942402 -2.012310 -2.738302 C -5.374247 -0.691615 -1.860465 H -6.016347 -1.429117 -2.341480 H -5.720736 -0.570970 -0.833154 H -5.365547 0.155885 -2.568361 NMA-30water-NPT-pos-1_08180 FINAL SINGLE POINT ENERGY -248.231203829837 Magnitude (Debye) : 3.95543 C -1.685144 -1.483688 -1.612115 H -1.202090 -1.755742 -0.695195 H -0.911314 -0.813026 -1.998611 H -1.647501 -2.359073 -2.234718 C -3.016880 -0.808251 -1.399330 O -3.121738 0.119589 -0.616942 N -4.099404 -1.359094 -1.976159 H -3.942265 -2.009193 -2.743853 C -5.373499 -0.692767 -1.864864 H -6.029706 -1.422543 -2.328428 H -5.735789 -0.529280 -0.857050 H -5.372476 0.161126 -2.567073 NMA-30water-NPT-pos-1_08181 FINAL SINGLE POINT ENERGY -248.233831642275 Magnitude (Debye) : 3.99749 C -1.681684 -1.477605 -1.606584 H -1.220953 -1.785671 -0.667453 H -0.907668 -0.793721 -1.986904 H -1.646232 -2.347262 -2.242654 C -3.012638 -0.813225 -1.399460 O -3.125757 0.127133 -0.613973 N -4.101438 -1.358104 -1.982951 H -3.945225 -2.004048 -2.747909 C -5.373213 -0.694468 -1.870661 H -6.049571 -1.416801 -2.315286 H -5.746122 -0.483853 -0.881292 H -5.380693 0.167669 -2.557614 NMA-30water-NPT-pos-1_08182 FINAL SINGLE POINT ENERGY -248.235131976767 Magnitude (Debye) : 4.04161 C -1.677505 -1.471437 -1.601097 H -1.246564 -1.815428 -0.638379 H -0.909620 -0.773591 -1.976019 H -1.649753 -2.336602 -2.253972 C -3.008509 -0.818667 -1.399680 O -3.129801 0.135119 -0.610724 N -4.102541 -1.357140 -1.989289 H -3.951015 -1.998136 -2.751914 C -5.373500 -0.696542 -1.877871 H -6.075023 -1.412106 -2.302537 H -5.751241 -0.436159 -0.903130 H -5.389733 0.175311 -2.542330 NMA-30water-NPT-pos-1_08183 FINAL SINGLE POINT ENERGY -248.234870604140 Magnitude (Debye) : 4.08468 C -1.672547 -1.465475 -1.595423 H -1.279595 -1.842470 -0.613778 H -0.917144 -0.754144 -1.964308 H -1.657359 -2.325543 -2.267436 C -3.004825 -0.824016 -1.399674 O -3.133819 0.143143 -0.607515 N -4.102665 -1.356066 -1.994979 H -3.959081 -1.993000 -2.757523 C -5.374524 -0.698887 -1.886344 H -6.104120 -1.407823 -2.290104 H -5.750516 -0.388064 -0.920943 H -5.399069 0.184345 -2.524462 NMA-30water-NPT-pos-1_08184 FINAL SINGLE POINT ENERGY -248.233454645801 Magnitude (Debye) : 4.12559 C -1.666950 -1.460026 -1.589447 H -1.319391 -1.864858 -0.597645 H -0.929174 -0.736155 -1.950675 H -1.668111 -2.312391 -2.281487 C -3.001874 -0.828747 -1.399162 O -3.137752 0.150839 -0.604628 N -4.101806 -1.354778 -1.999896 H -3.968750 -1.989770 -2.765817 C -5.376470 -0.701405 -1.895783 H -6.134255 -1.402804 -2.277573 H -5.743142 -0.341924 -0.934478 H -5.408159 0.195170 -2.507576 NMA-30water-NPT-pos-1_08185 FINAL SINGLE POINT ENERGY -248.231387043281 Magnitude (Debye) : 4.16305 C -1.661044 -1.455348 -1.583167 H -1.364067 -1.881615 -0.591593 H -0.943714 -0.719570 -1.934612 H -1.680885 -2.295862 -2.294716 C -2.999886 -0.832403 -1.397926 O -3.141537 0.157898 -0.602297 N -4.100000 -1.353241 -2.004027 H -3.979365 -1.988607 -2.776664 C -5.379472 -0.703934 -1.905801 H -6.162726 -1.395917 -2.264512 H -5.728350 -0.300431 -0.944483 H -5.416503 0.207720 -2.494857 NMA-30water-NPT-pos-1_08186 FINAL SINGLE POINT ENERGY -248.229027398802 Magnitude (Debye) : 4.19428 C -1.655289 -1.451584 -1.576692 H -1.410840 -1.892946 -0.594700 H -0.958191 -0.703660 -1.916082 H -1.694451 -2.275442 -2.306224 C -2.999026 -0.834628 -1.395827 O -3.145112 0.164087 -0.600693 N -4.097320 -1.351490 -2.007472 H -3.990299 -1.988649 -2.788666 C -5.383552 -0.706197 -1.916012 H -6.187337 -1.386509 -2.250727 H -5.705741 -0.266217 -0.952086 H -5.423684 0.221003 -2.488558 NMA-30water-NPT-pos-1_08187 FINAL SINGLE POINT ENERGY -248.226644876287 Magnitude (Debye) : 4.21531 C -1.650205 -1.448726 -1.570245 H -1.456462 -1.900322 -0.603634 H -0.970040 -0.687458 -1.895266 H -1.707580 -2.251521 -2.315831 C -2.999399 -0.835176 -1.392819 O -3.148436 0.169256 -0.599922 N -4.093898 -1.349601 -2.010408 H -4.000883 -1.988484 -2.799747 C -5.388593 -0.707830 -1.926091 H -6.206851 -1.374697 -2.236371 H -5.675552 -0.241387 -0.958267 H -5.429434 0.233081 -2.489807 NMA-30water-NPT-pos-1_08188 FINAL SINGLE POINT ENERGY -248.224632972780 Magnitude (Debye) : 4.22215 C -1.646269 -1.446576 -1.564142 H -1.497763 -1.906286 -0.613302 H -0.977361 -0.670384 -1.872264 H -1.719150 -2.225307 -2.324111 C -3.001057 -0.833919 -1.388944 O -3.151496 0.173338 -0.600028 N -4.089933 -1.347654 -2.013037 H -4.010326 -1.986836 -2.807991 C -5.394342 -0.708433 -1.935802 H -6.221218 -1.361456 -2.221931 H -5.638737 -0.227149 -0.963574 H -5.433678 0.241522 -2.498742 NMA-30water-NPT-pos-1_08189 FINAL SINGLE POINT ENERGY -248.223675653047 Magnitude (Debye) : 4.21197 C -1.643830 -1.444784 -1.558702 H -1.532236 -1.913755 -0.618409 H -0.979390 -0.652784 -1.846893 H -1.728212 -2.198547 -2.332224 C -3.003986 -0.830842 -1.384324 O -3.154308 0.176348 -0.600996 N -4.085676 -1.345691 -2.015527 H -4.017718 -1.983093 -2.812317 C -5.400421 -0.707658 -1.944993 H -6.231506 -1.348485 -2.208100 H -5.596904 -0.223606 -0.968029 H -5.436549 0.244088 -2.514805 NMA-30water-NPT-pos-1_08190 FINAL SINGLE POINT ENERGY -248.224217594001 Magnitude (Debye) : 4.18419 C -1.643066 -1.442959 -1.554085 H -1.558428 -1.924847 -0.615760 H -0.976527 -0.636030 -1.818716 H -1.734024 -2.173082 -2.341531 C -3.008102 -0.826041 -1.379136 O -3.156907 0.178375 -0.602755 N -4.081399 -1.343704 -2.017984 H -4.022083 -1.977545 -2.812787 C -5.406373 -0.705282 -1.953587 H -6.239483 -1.337847 -2.195562 H -5.552136 -0.229731 -0.971167 H -5.438345 0.239331 -2.537016 NMA-30water-NPT-pos-1_08191 FINAL SINGLE POINT ENERGY -248.225942805759 Magnitude (Debye) : 4.14075 C -1.644017 -1.440815 -1.550172 H -1.575937 -1.939894 -0.605946 H -0.969974 -0.622118 -1.787268 H -1.736027 -2.150341 -2.353049 C -3.013243 -0.819716 -1.373608 O -3.159337 0.179576 -0.605185 N -4.077369 -1.341635 -2.020441 H -4.022485 -1.971329 -2.810567 C -5.411737 -0.701264 -1.961562 H -6.246871 -1.331389 -2.184755 H -5.506777 -0.243541 -0.972246 H -5.439470 0.226957 -2.564218 NMA-30water-NPT-pos-1_08192 FINAL SINGLE POINT ENERGY -248.227978468896 Magnitude (Debye) : 4.08573 C -1.646635 -1.438256 -1.546627 H -1.585123 -1.957466 -0.592917 H -0.961221 -0.613040 -1.752331 H -1.733812 -2.130921 -2.366945 C -3.019181 -0.812171 -1.368002 O -3.161649 0.180168 -0.608113 N -4.073818 -1.339397 -2.022879 H -4.018146 -1.966080 -2.807525 C -5.416140 -0.695776 -1.968927 H -6.254507 -1.330113 -2.175690 H -5.463199 -0.262443 -0.970616 H -5.440366 0.207922 -2.595274 NMA-30water-NPT-pos-1_08193 FINAL SINGLE POINT ENERGY -248.229601416724 Magnitude (Debye) : 4.02475 C -1.650841 -1.435354 -1.543064 H -1.586830 -1.975309 -0.581904 H -0.951616 -0.610213 -1.714088 H -1.727125 -2.114462 -2.382328 C -3.025641 -0.803807 -1.362618 O -3.163897 0.180430 -0.611328 N -4.070924 -1.336910 -2.025268 H -4.008552 -1.963320 -2.805490 C -5.419354 -0.689187 -1.975671 H -6.261858 -1.333820 -2.167941 H -5.423638 -0.283675 -0.966201 H -5.441455 0.184244 -2.629216 NMA-30water-NPT-pos-1_08194 FINAL SINGLE POINT ENERGY -248.230585613656 Magnitude (Debye) : 3.96389 C -1.656530 -1.432282 -1.539193 H -1.582241 -1.991381 -0.577396 H -0.942104 -0.614138 -1.673148 H -1.715926 -2.099860 -2.397469 C -3.032325 -0.795105 -1.357781 O -3.166127 0.180688 -0.614577 N -4.068796 -1.334144 -2.027614 H -3.993536 -1.963766 -2.805413 C -5.421283 -0.681989 -1.981735 H -6.267218 -1.341237 -2.160816 H -5.390085 -0.304656 -0.959825 H -5.443098 0.158538 -2.665237 NMA-30water-NPT-pos-1_08195 FINAL SINGLE POINT ENERGY -248.231061571582 Magnitude (Debye) : 3.90960 C -1.663576 -1.429237 -1.534875 H -1.572785 -2.004501 -0.582007 H -0.933122 -0.624282 -1.630464 H -1.700459 -2.085729 -2.410355 C -3.038934 -0.786593 -1.353833 O -3.168380 0.181300 -0.617588 N -4.067467 -1.331134 -2.029990 H -3.973372 -1.966922 -2.806889 C -5.421904 -0.674693 -1.987012 H -6.268451 -1.350554 -2.153626 H -5.364225 -0.323148 -0.953137 H -5.445567 0.133331 -2.702490 NMA-30water-NPT-pos-1_08196 FINAL SINGLE POINT ENERGY -248.231322341816 Magnitude (Debye) : 3.86827 C -1.671829 -1.426382 -1.530118 H -1.560044 -2.014666 -0.596107 H -0.924656 -0.639190 -1.587196 H -1.681290 -2.070850 -2.419316 C -3.045205 -0.778801 -1.351101 O -3.170691 0.182626 -0.620088 N -4.066903 -1.327976 -2.032522 H -3.948823 -1.971243 -2.808390 C -5.421231 -0.667731 -1.991416 H -6.263818 -1.360056 -2.145888 H -5.347359 -0.337244 -0.948134 H -5.449048 0.110408 -2.739742 NMA-30water-NPT-pos-1_08197 FINAL SINGLE POINT ENERGY -248.231503434722 Magnitude (Debye) : 3.84613 C -1.681118 -1.423801 -1.525055 H -1.545630 -2.023155 -0.617845 H -0.916456 -0.656793 -1.544565 H -1.659279 -2.054489 -2.423519 C -3.050935 -0.772195 -1.349858 O -3.173104 0.184980 -0.621844 N -4.067031 -1.324781 -2.035344 H -3.921122 -1.974780 -2.808053 C -5.419292 -0.661405 -1.994951 H -6.252556 -1.368603 -2.137436 H -5.340284 -0.345319 -0.946540 H -5.453651 0.090495 -2.775151 NMA-30water-NPT-pos-1_08198 FINAL SINGLE POINT ENERGY -248.231645070409 Magnitude (Debye) : 3.84702 C -1.691240 -1.421463 -1.519907 H -1.531047 -2.032391 -0.643562 H -0.908365 -0.674860 -1.503710 H -1.635481 -2.036507 -2.423221 C -3.055996 -0.767103 -1.350271 O -3.175658 0.188581 -0.622696 N -4.067751 -1.321634 -2.038540 H -3.891817 -1.975902 -2.804521 C -5.416131 -0.655881 -1.997748 H -6.235111 -1.375881 -2.128415 H -5.343164 -0.346014 -0.949309 H -5.459404 0.073444 -2.806403 NMA-30water-NPT-pos-1_08199 FINAL SINGLE POINT ENERGY -248.231871665120 Magnitude (Debye) : 3.87143 C -1.701951 -1.419230 -1.514910 H -1.517607 -2.045407 -0.668737 H -0.900650 -0.691463 -1.465582 H -1.611013 -2.017302 -2.419750 C -3.060335 -0.763656 -1.352349 O -3.178384 0.193516 -0.622586 N -4.068950 -1.318554 -2.042108 H -3.862557 -1.973817 -2.797475 C -5.411797 -0.651230 -2.000034 H -6.213070 -1.382431 -2.119213 H -5.355486 -0.338276 -0.956437 H -5.466247 0.058723 -2.831189 NMA-30water-NPT-pos-1_08200 FINAL SINGLE POINT ENERGY -248.232269142340 Magnitude (Debye) : 3.91609 C -1.712948 -1.416937 -1.510207 H -1.506532 -2.064757 -0.689563 H -0.894176 -0.705287 -1.430861 H -1.586937 -1.997610 -2.415205 C -3.063955 -0.761767 -1.355924 O -3.181297 0.199719 -0.621570 N -4.070504 -1.315482 -2.045950 H -3.834872 -1.968769 -2.787775 C -5.406351 -0.647464 -2.002076 H -6.188823 -1.389450 -2.110357 H -5.376117 -0.321425 -0.967104 H -5.474056 0.045916 -2.847823 NMA-30water-NPT-pos-1_08201 FINAL SINGLE POINT ENERGY -248.232749928220 Magnitude (Debye) : 3.97475 C -1.723857 -1.414513 -1.505763 H -1.499217 -2.091247 -0.704498 H -0.890289 -0.715697 -1.399915 H -1.564192 -1.978180 -2.411867 C -3.066905 -0.761146 -1.360669 O -3.184388 0.206987 -0.619806 N -4.072289 -1.312294 -2.049886 H -3.810005 -1.961924 -2.777246 C -5.399889 -0.644581 -2.004098 H -6.164993 -1.398333 -2.102366 H -5.403459 -0.295302 -0.980142 H -5.482675 0.035021 -2.855736 NMA-30water-NPT-pos-1_08202 FINAL SINGLE POINT ENERGY -248.232859306996 Magnitude (Debye) : 4.04104 C -1.734243 -1.412062 -1.501386 H -1.497364 -2.123331 -0.714679 H -0.890456 -0.722584 -1.372770 H -1.543615 -1.959434 -2.411484 C -3.069262 -0.761358 -1.366139 O -3.187626 0.215023 -0.617526 N -4.074171 -1.308826 -2.053693 H -3.788896 -1.954949 -2.768152 C -5.392562 -0.642599 -2.006210 H -6.143721 -1.410025 -2.095604 H -5.435613 -0.260472 -0.994687 H -5.491962 0.026542 -2.855724 NMA-30water-NPT-pos-1_08203 FINAL SINGLE POINT ENERGY -248.232199482289 Magnitude (Debye) : 4.10951 C -1.743664 -1.409854 -1.496845 H -1.502733 -2.157723 -0.722882 H -0.895817 -0.726122 -1.349122 H -1.526019 -1.941240 -2.414724 C -3.071116 -0.761894 -1.371837 O -3.190953 0.223482 -0.614995 N -4.075987 -1.304925 -2.057157 H -3.772315 -1.949360 -2.762440 C -5.384608 -0.641566 -2.008359 H -6.126093 -1.424441 -2.090183 H -5.470466 -0.218444 -1.010726 H -5.501804 0.021370 -2.849877 NMA-30water-NPT-pos-1_08204 FINAL SINGLE POINT ENERGY -248.230673938317 Magnitude (Debye) : 4.17663 C -1.751744 -1.408228 -1.491999 H -1.516660 -2.190656 -0.732022 H -0.906814 -0.726531 -1.328377 H -1.512222 -1.922957 -2.421079 C -3.072556 -0.762244 -1.377272 O -3.194294 0.232022 -0.612474 N -4.077536 -1.300492 -2.060131 H -3.761064 -1.945893 -2.761056 C -5.376359 -0.641533 -2.010347 H -6.112025 -1.440298 -2.085957 H -5.505715 -0.171728 -1.029148 H -5.512112 0.020449 -2.841123 NMA-30water-NPT-pos-1_08205 FINAL SINGLE POINT ENERGY -248.228662921708 Magnitude (Debye) : 4.23955 C -1.758240 -1.407502 -1.486847 H -1.539697 -2.219001 -0.744122 H -0.922998 -0.723929 -1.309722 H -1.502976 -1.903704 -2.429241 C -3.073676 -0.761949 -1.382017 O -3.197569 0.240334 -0.610198 N -4.078591 -1.295510 -2.062563 H -3.756092 -1.944262 -2.763704 C -5.368234 -0.642493 -2.011935 H -6.100645 -1.455491 -2.082614 H -5.538941 -0.123596 -1.051218 H -5.522749 0.024242 -2.832414 NMA-30water-NPT-pos-1_08206 FINAL SINGLE POINT ENERGY -248.226710251250 Magnitude (Debye) : 4.29630 C -1.763086 -1.407890 -1.481519 H -1.571490 -2.240930 -0.759895 H -0.943065 -0.718312 -1.292199 H -1.498808 -1.882715 -2.437703 C -3.074569 -0.760640 -1.385735 O -3.200715 0.248166 -0.608357 N -4.078939 -1.290031 -2.064487 H -3.758348 -1.943434 -2.769157 C -5.360709 -0.644328 -2.012977 H -6.090905 -1.467775 -2.079796 H -5.567786 -0.077573 -1.077789 H -5.533409 0.032180 -2.825845 NMA-30water-NPT-pos-1_08207 FINAL SINGLE POINT ENERGY -248.225221840919 Magnitude (Debye) : 4.34401 C -1.766392 -1.409447 -1.476232 H -1.610844 -2.256211 -0.778701 H -0.965129 -0.709681 -1.274805 H -1.499864 -1.859588 -2.445284 C -3.075323 -0.758049 -1.388190 O -3.203693 0.255322 -0.607093 N -4.078423 -1.284139 -2.065988 H -3.768445 -1.942199 -2.775886 C -5.354268 -0.646776 -2.013494 H -6.082093 -1.475424 -2.077188 H -5.590211 -0.036840 -1.108697 H -5.543511 0.042431 -2.822200 NMA-30water-NPT-pos-1_08208 FINAL SINGLE POINT ENERGY -248.224260525830 Magnitude (Debye) : 4.37952 C -1.768404 -1.412033 -1.471243 H -1.655914 -2.266247 -0.798709 H -0.987182 -0.698323 -1.256600 H -1.505816 -1.834399 -2.451450 C -3.076003 -0.754009 -1.389248 O -3.206487 0.261666 -0.606505 N -4.076981 -1.277910 -2.067156 H -3.786356 -1.939702 -2.782614 C -5.349329 -0.649480 -2.013671 H -6.074122 -1.477660 -2.074555 H -5.604731 -0.003732 -1.142497 H -5.552237 0.052244 -2.821189 NMA-30water-NPT-pos-1_08209 FINAL SINGLE POINT ENERGY -248.223738255338 Magnitude (Debye) : 4.39982 C -1.769431 -1.415309 -1.466792 H -1.704519 -2.273772 -0.817300 H -1.007592 -0.685128 -1.236852 H -1.515870 -1.807673 -2.456395 C -3.076638 -0.748454 -1.388862 O -3.209100 0.267118 -0.606640 N -4.074649 -1.271387 -2.068062 H -3.811268 -1.935746 -2.788632 C -5.346184 -0.652052 -2.013789 H -6.067592 -1.474811 -2.071746 H -5.610583 0.020600 -1.176529 H -5.558717 0.058679 -2.822115 NMA-30water-NPT-pos-1_08210 FINAL SINGLE POINT ENERGY -248.223587484996 Magnitude (Debye) : 4.40287 C -1.769786 -1.418795 -1.463042 H -1.754509 -2.281971 -0.831852 H -1.025391 -0.671767 -1.215142 H -1.528864 -1.780265 -2.460908 C -3.077216 -0.741416 -1.387070 O -3.211544 0.271657 -0.607503 N -4.071556 -1.264576 -2.068742 H -3.841647 -1.930826 -2.793816 C -5.344947 -0.654162 -2.014157 H -6.063665 -1.468225 -2.068647 H -5.607798 0.036343 -1.207207 H -5.562264 0.059358 -2.824502 NMA-30water-NPT-pos-1_08211 FINAL SINGLE POINT ENERGY -248.223940925102 Magnitude (Debye) : 4.38808 C -1.769736 -1.422017 -1.460012 H -1.804013 -2.293061 -0.840796 H -1.040236 -0.660545 -1.191415 H -1.543436 -1.753189 -2.466030 C -3.077688 -0.733022 -1.383986 O -3.213837 0.275327 -0.609047 N -4.067899 -1.257454 -2.069211 H -3.875466 -1.925882 -2.798392 C -5.345546 -0.655597 -2.015041 H -6.063744 -1.459906 -2.065122 H -5.597134 0.044930 -1.230532 H -5.562553 0.052956 -2.828413 NMA-30water-NPT-pos-1_08212 FINAL SINGLE POINT ENERGY -248.224842229885 Magnitude (Debye) : 4.35626 C -1.769515 -1.424655 -1.457552 H -1.851394 -2.307087 -0.844399 H -1.052105 -0.653959 -1.165929 H -1.558231 -1.727411 -2.472578 C -3.077971 -0.723502 -1.379798 O -3.215990 0.278237 -0.611175 N -4.063903 -1.250004 -2.069483 H -3.910479 -1.921883 -2.802513 C -5.347762 -0.656279 -2.016612 H -6.068968 -1.451923 -2.060933 H -5.579848 0.048574 -1.242876 H -5.559696 0.039406 -2.834470 NMA-30water-NPT-pos-1_08213 FINAL SINGLE POINT ENERGY -248.226098838295 Magnitude (Debye) : 4.30938 C -1.769346 -1.426608 -1.455404 H -1.895044 -2.321918 -0.844632 H -1.060948 -0.654147 -1.139156 H -1.572072 -1.703688 -2.480682 C -3.077963 -0.713180 -1.374764 O -3.218003 0.280568 -0.613739 N -4.059798 -1.242241 -2.069597 H -3.944457 -1.919392 -2.805862 C -5.351307 -0.656253 -2.018880 H -6.079658 -1.445715 -2.055687 H -5.557339 0.049371 -1.242034 H -5.554244 0.019844 -2.843653 NMA-30water-NPT-pos-1_08214 FINAL SINGLE POINT ENERGY -248.227378309860 Magnitude (Debye) : 4.25063 C -1.769461 -1.427944 -1.453318 H -1.933343 -2.334439 -0.844246 H -1.066479 -0.662464 -1.111659 H -1.584058 -1.682495 -2.489585 C -3.077565 -0.702465 -1.369206 O -3.219876 0.282562 -0.616541 N -4.055811 -1.234232 -2.069631 H -3.975324 -1.918381 -2.807541 C -5.355917 -0.655618 -2.021657 H -6.094978 -1.441631 -2.048860 H -5.530868 0.048333 -1.228207 H -5.547104 -0.003693 -2.856958 NMA-30water-NPT-pos-1_08215 FINAL SINGLE POINT ENERGY -248.228274806243 Magnitude (Debye) : 4.18478 C -1.770095 -1.428810 -1.451138 H -1.964859 -2.341970 -0.845747 H -1.068128 -0.679281 -1.083975 H -1.593568 -1.664064 -2.497821 C -3.076701 -0.691830 -1.363501 O -3.221621 0.284515 -0.619344 N -4.052169 -1.226089 -2.069697 H -4.001203 -1.918412 -2.806336 C -5.361405 -0.654465 -2.024570 H -6.113034 -1.438959 -2.039915 H -5.501553 0.045007 -1.204321 H -5.539392 -0.028813 -2.874917 NMA-30water-NPT-pos-1_08216 FINAL SINGLE POINT ENERGY -248.228647497574 Magnitude (Debye) : 4.11893 C -1.771460 -1.429352 -1.448832 H -1.988614 -2.343183 -0.850756 H -1.065146 -0.704034 -1.056548 H -1.600199 -1.648475 -2.503703 C -3.075335 -0.681764 -1.358049 O -3.223265 0.286751 -0.621895 N -4.049094 -1.217937 -2.069906 H -4.020469 -1.919041 -2.801197 C -5.367645 -0.652837 -2.027166 H -6.131377 -1.436400 -2.028459 H -5.470619 0.038035 -1.175279 H -5.532234 -0.053436 -2.897073 NMA-30water-NPT-pos-1_08217 FINAL SINGLE POINT ENERGY -248.228732243680 Magnitude (Debye) : 4.06242 C -1.773706 -1.429653 -1.446460 H -2.004292 -2.338495 -0.859751 H -1.056843 -0.735482 -1.029731 H -1.603692 -1.635754 -2.505881 C -3.073474 -0.672731 -1.353239 O -3.224847 0.289587 -0.623945 N -4.046779 -1.209884 -2.070334 H -4.031859 -1.920193 -2.791667 C -5.374518 -0.650738 -2.029051 H -6.147635 -1.432683 -2.014349 H -5.439600 0.026178 -1.146552 H -5.526590 -0.076290 -2.921635 NMA-30water-NPT-pos-1_08218 FINAL SINGLE POINT ENERGY -248.228785823118 Magnitude (Debye) : 4.02500 C -1.776887 -1.429693 -1.444130 H -2.012357 -2.330116 -0.872036 H -1.042911 -0.772105 -1.003893 H -1.603878 -1.625917 -2.503782 C -3.071161 -0.665104 -1.349404 O -3.226403 0.293299 -0.625282 N -4.045361 -1.201991 -2.071003 H -4.034579 -1.922345 -2.778055 C -5.381870 -0.648155 -2.029980 H -6.160022 -1.427061 -1.997713 H -5.410323 0.009129 -1.122828 H -5.523206 -0.096948 -2.945654 NMA-30water-NPT-pos-1_08219 FINAL SINGLE POINT ENERGY -248.228976710303 Magnitude (Debye) : 4.01488 C -1.780921 -1.429326 -1.441949 H -2.014033 -2.321786 -0.885912 H -1.023768 -0.812482 -0.979598 H -1.600646 -1.618981 -2.497804 C -3.068481 -0.659117 -1.346768 O -3.227958 0.298075 -0.625754 N -4.044900 -1.194279 -2.071882 H -4.028376 -1.926441 -2.761290 C -5.389489 -0.645098 -2.029877 H -6.167642 -1.419582 -1.978902 H -5.384703 -0.012144 -1.107132 H -5.522651 -0.115437 -2.965752 NMA-30water-NPT-pos-1_08220 FINAL SINGLE POINT ENERGY -248.229350711374 Magnitude (Debye) : 4.03514 C -1.785591 -1.428327 -1.439970 H -2.011100 -2.317989 -0.899179 H -1.000738 -0.855481 -0.957713 H -1.593941 -1.614942 -2.489234 C -3.065552 -0.654830 -1.345422 O -3.229510 0.303995 -0.625299 N -4.045374 -1.186746 -2.072913 H -4.013539 -1.933513 -2.742496 C -5.397099 -0.641635 -2.028803 H -6.170558 -1.411148 -1.958390 H -5.364467 -0.035415 -1.100396 H -5.525396 -0.131739 -2.979060 NMA-30water-NPT-pos-1_08221 FINAL SINGLE POINT ENERGY -248.229836733236 Magnitude (Debye) : 4.08233 C -1.790581 -1.426521 -1.438153 H -2.005445 -2.322452 -0.910038 H -0.975946 -0.900168 -0.939341 H -1.583802 -1.613739 -2.479893 C -3.062527 -0.652115 -1.345304 O -3.231030 0.311014 -0.623946 N -4.046676 -1.179403 -2.074050 H -3.990885 -1.944108 -2.722445 C -5.404389 -0.637915 -2.026909 H -6.169666 -1.403364 -1.936689 H -5.350912 -0.057407 -1.101372 H -5.531861 -0.145455 -2.983988 NMA-30water-NPT-pos-1_08222 FINAL SINGLE POINT ENERGY -248.230153775340 Magnitude (Debye) : 4.14640 C -1.795545 -1.423943 -1.436344 H -1.998560 -2.336407 -0.918068 H -0.951915 -0.945550 -0.925556 H -1.570449 -1.615198 -2.471549 C -3.059585 -0.650680 -1.346214 O -3.232460 0.318972 -0.621813 N -4.048624 -1.172312 -2.075284 H -3.961760 -1.957778 -2.701164 C -5.411045 -0.634176 -2.024388 H -6.166337 -1.398178 -1.914287 H -5.344716 -0.074187 -1.106890 H -5.542445 -0.155704 -2.980602 NMA-30water-NPT-pos-1_08223 FINAL SINGLE POINT ENERGY -248.229973017580 Magnitude (Debye) : 4.21442 C -1.800159 -1.420927 -1.434332 H -1.991357 -2.357848 -0.924516 H -0.931024 -0.990347 -0.917065 H -1.554403 -1.618966 -2.465289 C -3.056929 -0.650108 -1.347852 O -3.233723 0.327623 -0.619080 N -4.050981 -1.165586 -2.076646 H -3.928058 -1.972985 -2.677968 C -5.416804 -0.630731 -2.021416 H -6.161910 -1.397325 -1.891641 H -5.345907 -0.081840 -1.112703 H -5.557541 -0.161246 -2.970596 NMA-30water-NPT-pos-1_08224 FINAL SINGLE POINT ENERGY -248.229351987116 Magnitude (Debye) : 4.27495 C -1.804147 -1.418037 -1.431958 H -1.984391 -2.382462 -0.931619 H -0.915010 -1.032910 -0.913936 H -1.536587 -1.624460 -2.461159 C -3.054775 -0.649915 -1.349864 O -3.234737 0.336669 -0.615966 N -4.053487 -1.159359 -2.078182 H -3.892181 -1.987560 -2.651938 C -5.421508 -0.627919 -2.018057 H -6.157165 -1.401718 -1.869224 H -5.354010 -0.077500 -1.115078 H -5.577520 -0.160798 -2.956760 NMA-30water-NPT-pos-1_08225 FINAL SINGLE POINT ENERGY -248.228674490057 Magnitude (Debye) : 4.32102 C -1.807302 -1.415909 -1.429203 H -1.978175 -2.405438 -0.941546 H -0.904617 -1.071298 -0.915474 H -1.518298 -1.630868 -2.458280 C -3.053335 -0.649599 -1.351891 O -3.235436 0.345794 -0.612698 N -4.055894 -1.153734 -2.079916 H -3.856865 -1.999458 -2.622528 C -5.425120 -0.626008 -2.014200 H -6.152046 -1.411074 -1.847566 H -5.368295 -0.060439 -1.112610 H -5.602637 -0.153525 -2.941964 NMA-30water-NPT-pos-1_08226 FINAL SINGLE POINT ENERGY -248.228055710076 Magnitude (Debye) : 4.35030 C -1.809504 -1.415107 -1.426199 H -1.973325 -2.422948 -0.955655 H -0.899460 -1.103448 -0.920248 H -1.501046 -1.637227 -2.455369 C -3.052787 -0.648689 -1.353599 O -3.235767 0.354701 -0.609489 N -4.057994 -1.148730 -2.081823 H -3.824861 -2.007473 -2.589966 C -5.427720 -0.625099 -2.009581 H -6.145779 -1.423991 -1.827245 H -5.387880 -0.032545 -1.106990 H -5.632805 -0.139594 -2.927895 NMA-30water-NPT-pos-1_08227 FINAL SINGLE POINT ENERGY -248.227303211879 Magnitude (Debye) : 4.36341 C -1.810737 -1.416017 -1.423179 H -1.970541 -2.432918 -0.974213 H -0.898156 -1.127419 -0.926290 H -1.486280 -1.642547 -2.451364 C -3.053243 -0.646782 -1.354705 O -3.235695 0.363122 -0.606526 N -4.059635 -1.144260 -2.083819 H -3.798591 -2.011643 -2.555339 C -5.429484 -0.625084 -2.003936 H -6.137321 -1.438432 -1.808814 H -5.411645 0.002236 -1.101988 H -5.667333 -0.120531 -2.914287 NMA-30water-NPT-pos-1_08228 FINAL SINGLE POINT ENERGY -248.226328282321 Magnitude (Debye) : 4.36174 C -1.811088 -1.418784 -1.420412 H -1.970526 -2.435304 -0.996387 H -0.898772 -1.141658 -0.931458 H -1.475130 -1.645934 -2.445887 C -3.054731 -0.643576 -1.354990 O -3.235199 0.370841 -0.603957 N -4.060725 -1.140131 -2.085775 H -3.779856 -2.013321 -2.520401 C -5.430656 -0.625690 -1.997126 H -6.125863 -1.452373 -1.792676 H -5.438116 0.039095 -1.101567 H -5.704818 -0.099065 -2.899251 NMA-30water-NPT-pos-1_08229 FINAL SINGLE POINT ENERGY -248.225410270372 Magnitude (Debye) : 4.34620 C -1.810702 -1.423286 -1.418135 H -1.973925 -2.432101 -1.020361 H -0.899572 -1.145291 -0.933927 H -1.468211 -1.646681 -2.439427 C -3.057184 -0.638891 -1.354309 O -3.234275 0.377704 -0.601891 N -4.061237 -1.136073 -2.087541 H -3.769715 -2.014823 -2.487179 C -5.431502 -0.626565 -1.989170 H -6.111191 -1.464332 -1.778963 H -5.465511 0.073499 -1.108371 H -5.743305 -0.078492 -2.880517 NMA-30water-NPT-pos-1_08230 FINAL SINGLE POINT ENERGY -248.224884592644 Magnitude (Debye) : 4.31697 C -1.809725 -1.429127 -1.416501 H -1.981263 -2.427039 -1.043589 H -0.899824 -1.138373 -0.932667 H -1.465548 -1.644314 -2.433261 C -3.060450 -0.632682 -1.352592 O -3.232935 0.383616 -0.600399 N -4.061186 -1.131795 -2.088980 H -3.768585 -2.018675 -2.457464 C -5.432254 -0.627367 -1.980207 H -6.093832 -1.473692 -1.767468 H -5.491905 0.101955 -1.123038 H -5.780668 -0.061899 -2.856711 NMA-30water-NPT-pos-1_08231 FINAL SINGLE POINT ENERGY -248.225002456654 Magnitude (Debye) : 4.27401 C -1.808259 -1.435713 -1.415548 H -1.992845 -2.424649 -1.063297 H -0.900218 -1.122029 -0.927704 H -1.466642 -1.638598 -2.429138 C -3.064299 -0.625051 -1.349850 O -3.231201 0.388557 -0.599506 N -4.060610 -1.127061 -2.089999 H -3.776511 -2.026589 -2.432325 C -5.433063 -0.627834 -1.970439 H -6.074990 -1.480764 -1.757629 H -5.515443 0.122461 -1.144069 H -5.815005 -0.051602 -2.828110 NMA-30water-NPT-pos-1_08232 FINAL SINGLE POINT ENERGY -248.225620078502 Magnitude (Debye) : 4.21766 C -1.806370 -1.442407 -1.415190 H -2.008544 -2.428527 -1.077233 H -0.902598 -1.098382 -0.919999 H -1.470666 -1.629529 -2.428749 C -3.068455 -0.616243 -1.346175 O -3.229104 0.392570 -0.599195 N -4.059547 -1.121746 -2.090566 H -3.793417 -2.038613 -2.411866 C -5.433975 -0.627842 -1.960101 H -6.056303 -1.486614 -1.748601 H -5.534556 0.134752 -1.168026 H -5.844980 -0.048842 -2.796786 NMA-30water-NPT-pos-1_08233 FINAL SINGLE POINT ENERGY -248.226270117779 Magnitude (Debye) : 4.14966 C -1.804153 -1.448729 -1.415256 H -2.027518 -2.439455 -1.084406 H -0.909145 -1.070238 -0.911033 H -1.476759 -1.617307 -2.433107 C -3.072621 -0.606639 -1.341737 O -3.226692 0.395771 -0.599402 N -4.058061 -1.115864 -2.090717 H -3.819093 -2.052981 -2.395333 C -5.434951 -0.627447 -1.949440 H -6.039460 -1.492631 -1.739400 H -5.548144 0.140341 -1.189972 H -5.870023 -0.053739 -2.766293 NMA-30water-NPT-pos-1_08234 FINAL SINGLE POINT ENERGY -248.226550387087 Magnitude (Debye) : 4.07376 C -1.801786 -1.454463 -1.415554 H -2.048084 -2.454808 -1.085296 H -0.921500 -1.040611 -0.902306 H -1.484280 -1.602302 -2.442039 C -3.076516 -0.596729 -1.336773 O -3.224037 0.398335 -0.600024 N -4.056267 -1.109529 -2.090532 H -3.852940 -2.066771 -2.381502 C -5.435914 -0.626885 -1.938693 H -6.025751 -1.499948 -1.729077 H -5.555690 0.142136 -1.204350 H -5.890360 -0.065453 -2.740945 NMA-30water-NPT-pos-1_08235 FINAL SINGLE POINT ENERGY -248.226685917483 Magnitude (Debye) : 3.99552 C -1.799540 -1.459591 -1.415955 H -2.067977 -2.469863 -1.081403 H -0.940169 -1.012241 -0.894926 H -1.492909 -1.585040 -2.454086 C -3.079889 -0.587068 -1.331570 O -3.221220 0.400484 -0.600921 N -4.054352 -1.102891 -2.090113 H -3.893707 -2.076967 -2.369109 C -5.436793 -0.626495 -1.928037 H -6.015707 -1.508897 -1.716882 H -5.557182 0.143350 -1.206424 H -5.906723 -0.082603 -2.724725 NMA-30water-NPT-pos-1_08236 FINAL SINGLE POINT ENERGY -248.227276439097 Magnitude (Debye) : 3.92161 C -1.797749 -1.464167 -1.416432 H -2.084882 -2.479866 -1.074549 H -0.964307 -0.987204 -0.889363 H -1.502558 -1.566194 -2.466879 C -3.082524 -0.578234 -1.326437 O -3.218328 0.402471 -0.601928 N -4.052565 -1.096077 -2.089551 H -3.939411 -2.081411 -2.357173 C -5.437574 -0.626548 -1.917542 H -6.009007 -1.518815 -1.702345 H -5.552903 0.145886 -1.194010 H -5.919802 -0.103854 -2.720008 NMA-30water-NPT-pos-1_08237 FINAL SINGLE POINT ENERGY -248.228190453086 Magnitude (Debye) : 3.85901 C -1.796767 -1.468198 -1.417045 H -2.096941 -2.481571 -1.066323 H -0.991820 -0.966692 -0.885362 H -1.513183 -1.546586 -2.477854 C -3.084251 -0.570767 -1.321673 O -3.215432 0.404545 -0.602875 N -4.051189 -1.089154 -2.088910 H -3.987484 -2.079364 -2.345163 C -5.438332 -0.627092 -1.907159 H -6.004695 -1.528279 -1.685283 H -5.543244 0.149224 -1.168511 H -5.929689 -0.128394 -2.726609 NMA-30water-NPT-pos-1_08238 FINAL SINGLE POINT ENERGY -248.228653311121 Magnitude (Debye) : 3.81418 C -1.796923 -1.471601 -1.417904 H -2.103083 -2.473970 -1.057781 H -1.019737 -0.950980 -0.882050 H -1.524622 -1.527145 -2.484958 C -3.084956 -0.565122 -1.317534 O -3.212583 0.406926 -0.603607 N -4.050502 -1.082118 -2.088218 H -4.035055 -2.071644 -2.333051 C -5.439206 -0.627946 -1.896773 H -6.001553 -1.535642 -1.665745 H -5.528760 0.150838 -1.134373 H -5.935722 -0.155971 -2.741749 NMA-30water-NPT-pos-1_08239 FINAL SINGLE POINT ENERGY -248.228129676346 Magnitude (Debye) : 3.79209 C -1.798473 -1.474176 -1.419119 H -2.103186 -2.458502 -1.049274 H -1.044813 -0.939634 -0.878244 H -1.536498 -1.508849 -2.487174 C -3.084587 -0.561617 -1.314202 O -3.209807 0.409767 -0.604013 N -4.050737 -1.074912 -2.087470 H -4.079297 -2.060356 -2.321222 C -5.440329 -0.628818 -1.886280 H -5.998476 -1.539577 -1.643929 H -5.510337 0.147736 -1.097396 H -5.936871 -0.186496 -2.760989 NMA-30water-NPT-pos-1_08240 FINAL SINGLE POINT ENERGY -248.226776852038 Magnitude (Debye) : 3.79543 C -1.801543 -1.475589 -1.420744 H -2.098078 -2.438891 -1.040400 H -1.064275 -0.931935 -0.872945 H -1.548193 -1.492633 -2.484766 C -3.083162 -0.560395 -1.311760 O -3.207110 0.413130 -0.604042 N -4.052055 -1.067466 -2.086641 H -4.117696 -2.048248 -2.310320 C -5.441769 -0.629435 -1.875622 H -5.994710 -1.539469 -1.620096 H -5.489245 0.137894 -1.062999 H -5.932337 -0.219566 -2.779578 NMA-30water-NPT-pos-1_08241 FINAL SINGLE POINT ENERGY -248.225276615837 Magnitude (Debye) : 3.82362 C -1.806103 -1.475402 -1.422737 H -2.089302 -2.420421 -1.030120 H -1.076496 -0.927382 -0.865839 H -1.558884 -1.479322 -2.479242 C -3.080763 -0.561406 -1.310180 O -3.204471 0.416972 -0.603714 N -4.054523 -1.059763 -2.085696 H -4.148216 -2.037814 -2.301023 C -5.443489 -0.629622 -1.864792 H -5.989971 -1.535591 -1.594491 H -5.467035 0.120979 -1.035131 H -5.922031 -0.254202 -2.793594 NMA-30water-NPT-pos-1_08242 FINAL SINGLE POINT ENERGY -248.224266839263 Magnitude (Debye) : 3.87219 C -1.811986 -1.473181 -1.424929 H -2.078564 -2.408321 -1.017290 H -1.081283 -0.925984 -0.857546 H -1.567647 -1.469578 -2.473016 C -3.077540 -0.564410 -1.309333 O -3.201858 0.421148 -0.603117 N -4.058128 -1.051880 -2.084618 H -4.169316 -2.030486 -2.293855 C -5.445365 -0.629336 -1.853834 H -5.984433 -1.529048 -1.567317 H -5.445356 0.098530 -1.015744 H -5.906801 -0.288832 -2.800645 NMA-30water-NPT-pos-1_08243 FINAL SINGLE POINT ENERGY -248.223890378433 Magnitude (Debye) : 3.93303 C -1.818956 -1.468702 -1.427025 H -2.067019 -2.405498 -1.001567 H -1.079664 -0.928161 -0.849456 H -1.573637 -1.463905 -2.468701 C -3.073711 -0.569011 -1.309014 O -3.199236 0.425431 -0.602388 N -4.062789 -1.044013 -2.083409 H -4.179954 -2.026301 -2.289099 C -5.447225 -0.628678 -1.842828 H -5.978601 -1.521520 -1.538755 H -5.425759 0.073823 -1.004611 H -5.888447 -0.321450 -2.800157 NMA-30water-NPT-pos-1_08244 FINAL SINGLE POINT ENERGY -248.223593597285 Magnitude (Debye) : 3.99610 C -1.826760 -1.462096 -1.428656 H -2.054922 -2.411065 -0.984153 H -1.073376 -0.934375 -0.843277 H -1.576330 -1.462655 -2.468144 C -3.069554 -0.574699 -1.308974 O -3.196570 0.429548 -0.601692 N -4.068361 -1.036437 -2.082091 H -4.179636 -2.024173 -2.286834 C -5.448889 -0.627892 -1.831887 H -5.973067 -1.514803 -1.509041 H -5.409494 0.051496 -0.999451 H -5.869550 -0.349858 -2.793341 NMA-30water-NPT-pos-1_08245 FINAL SINGLE POINT ENERGY -248.223020393856 Magnitude (Debye) : 4.05218 C -1.835112 -1.453829 -1.429495 H -2.041979 -2.420987 -0.967603 H -1.064293 -0.944724 -0.840533 H -1.575747 -1.466020 -2.471584 C -3.065389 -0.580901 -1.308960 O -3.193822 0.433217 -0.601189 N -4.074626 -1.029451 -2.080684 H -4.168522 -2.022526 -2.287039 C -5.450205 -0.627334 -1.821114 H -5.968225 -1.510269 -1.478572 H -5.397363 0.036767 -0.996597 H -5.853143 -0.371975 -2.782785 NMA-30water-NPT-pos-1_08246 FINAL SINGLE POINT ENERGY -248.222650007587 Magnitude (Debye) : 4.09535 C -1.843666 -1.444542 -1.429382 H -2.027983 -2.430207 -0.954842 H -1.054007 -0.958699 -0.842199 H -1.572538 -1.473959 -2.477457 C -3.061562 -0.587028 -1.308741 O -3.190952 0.436176 -0.601012 N -4.081294 -1.023310 -2.079191 H -4.147504 -2.019919 -2.289675 C -5.451079 -0.627370 -1.810548 H -5.964088 -1.508433 -1.447989 H -5.389710 0.034058 -0.992493 H -5.842204 -0.386183 -2.771580 NMA-30water-NPT-pos-1_08247 FINAL SINGLE POINT ENERGY -248.223259411115 Magnitude (Debye) : 4.12368 C -1.852009 -1.434907 -1.428362 H -2.013213 -2.434552 -0.948188 H -1.043567 -0.975136 -0.848514 H -1.567871 -1.486119 -2.483022 C -3.058424 -0.592514 -1.308134 O -3.187917 0.438208 -0.601253 N -4.088021 -1.018190 -2.077591 H -4.118171 -2.015442 -2.294747 C -5.451489 -0.628238 -1.800101 H -5.960286 -1.508842 -1.418152 H -5.386581 0.045387 -0.985648 H -5.839041 -0.391646 -2.762046 NMA-30water-NPT-pos-1_08248 FINAL SINGLE POINT ENERGY -248.224778186382 Magnitude (Debye) : 4.13787 C -1.859702 -1.425524 -1.426642 H -1.998467 -2.431721 -0.948807 H -1.033392 -0.992330 -0.858988 H -1.563155 -1.501805 -2.485435 C -3.056313 -0.596854 -1.307011 O -3.184683 0.439160 -0.601952 N -4.094445 -1.014171 -2.075843 H -4.082679 -2.008816 -2.302321 C -5.451492 -0.629936 -1.789589 H -5.956264 -1.510323 -1.390006 H -5.387888 0.069479 -0.977634 H -5.844767 -0.388526 -2.754583 NMA-30water-NPT-pos-1_08249 FINAL SINGLE POINT ENERGY -248.226475574300 Magnitude (Debye) : 4.13892 C -1.866326 -1.416867 -1.424509 H -1.984924 -2.421609 -0.956526 H -1.023346 -1.008260 -0.872558 H -1.559732 -1.520043 -2.482712 C -3.055525 -0.599627 -1.305302 O -3.181224 0.438953 -0.603101 N -4.100218 -1.011254 -2.073900 H -4.043539 -2.000252 -2.312499 C -5.451220 -0.632224 -1.778843 H -5.951562 -1.511474 -1.364368 H -5.393383 0.102346 -0.972180 H -5.859099 -0.377986 -2.747386 NMA-30water-NPT-pos-1_08250 FINAL SINGLE POINT ENERGY -248.227691009025 Magnitude (Debye) : 4.12658 C -1.871530 -1.409226 -1.422262 H -1.973940 -2.406280 -0.969839 H -1.012981 -1.020893 -0.887866 H -1.558623 -1.539696 -2.474310 C -3.056274 -0.600537 -1.303000 O -3.177532 0.437591 -0.604643 N -4.105036 -1.009380 -2.071723 H -4.003409 -1.990181 -2.325371 C -5.450852 -0.634722 -1.767804 H -5.946027 -1.511148 -1.341723 H -5.402526 0.138793 -0.973224 H -5.880587 -0.361981 -2.737291 NMA-30water-NPT-pos-1_08251 FINAL SINGLE POINT ENERGY -248.228319052550 Magnitude (Debye) : 4.09949 C -1.875060 -1.402678 -1.420152 H -1.966850 -2.389667 -0.986079 H -1.001911 -1.028511 -0.903582 H -1.560365 -1.559612 -2.461326 C -3.058663 -0.599443 -1.300161 O -3.173619 0.435164 -0.606474 N -4.108663 -1.008465 -2.069295 H -3.964922 -1.978992 -2.340946 C -5.450591 -0.637009 -1.756556 H -5.939936 -1.508796 -1.322086 H -5.414430 0.173872 -0.983378 H -5.907105 -0.342909 -2.721149 NMA-30water-NPT-pos-1_08252 FINAL SINGLE POINT ENERGY -248.228702487152 Magnitude (Debye) : 4.05657 C -1.876772 -1.397108 -1.418341 H -1.964754 -2.376707 -1.001874 H -0.990179 -1.029992 -0.918680 H -1.564965 -1.578770 -2.446357 C -3.062668 -0.596391 -1.296913 O -3.169530 0.431858 -0.608447 N -4.110958 -1.008414 -2.066637 H -3.930532 -1.966924 -2.359110 C -5.450633 -0.638715 -1.745286 H -5.933969 -1.504572 -1.304977 H -5.427933 0.203799 -1.003260 H -5.936392 -0.323248 -2.696973 NMA-30water-NPT-pos-1_08253 FINAL SINGLE POINT ENERGY -248.229246984840 Magnitude (Debye) : 3.99883 C -1.876643 -1.392322 -1.416864 H -1.968301 -2.371630 -1.013991 H -0.978456 -1.024985 -0.932569 H -1.571978 -1.596394 -2.432949 C -3.068134 -0.591635 -1.293463 O -3.165345 0.427954 -0.610366 N -4.111892 -1.009126 -2.063805 H -3.902360 -1.954141 -2.379609 C -5.451146 -0.639580 -1.734240 H -5.929054 -1.499204 -1.289508 H -5.441709 0.226490 -1.031415 H -5.966469 -0.305269 -2.664561 NMA-30water-NPT-pos-1_08254 FINAL SINGLE POINT ENERGY -248.229891701024 Magnitude (Debye) : 3.93084 C -1.874757 -1.388214 -1.415628 H -1.977481 -2.375877 -1.020326 H -0.967933 -1.013901 -0.945047 H -1.580741 -1.611963 -2.424625 C -3.074782 -0.585636 -1.290091 O -3.161169 0.423822 -0.611992 N -4.111544 -1.010482 -2.060873 H -3.882025 -1.940898 -2.402101 C -5.452241 -0.639513 -1.723675 H -5.926093 -1.493664 -1.274578 H -5.454381 0.241842 -1.064516 H -5.995945 -0.290841 -2.625656 NMA-30water-NPT-pos-1_08255 FINAL SINGLE POINT ENERGY -248.229959774040 Magnitude (Debye) : 3.86140 C -1.871296 -1.384879 -1.414482 H -1.991507 -2.387104 -1.020423 H -0.959975 -0.997756 -0.956159 H -1.590696 -1.625093 -2.423651 C -3.082230 -0.579025 -1.287140 O -3.157116 0.419899 -0.613045 N -4.110093 -1.012342 -2.057913 H -3.870495 -1.927658 -2.426235 C -5.453949 -0.638629 -1.713822 H -5.925642 -1.488720 -1.259139 H -5.464618 0.251774 -1.097782 H -6.024188 -0.281306 -2.583721 NMA-30water-NPT-pos-1_08256 FINAL SINGLE POINT ENERGY -248.228978915011 Magnitude (Debye) : 3.80287 C -1.866521 -1.382572 -1.413329 H -2.008873 -2.400251 -1.015166 H -0.955692 -0.977911 -0.966023 H -1.601602 -1.635356 -2.430126 C -3.090024 -0.572538 -1.284978 O -3.153295 0.416653 -0.613229 N -4.107804 -1.014540 -2.054984 H -3.868031 -1.915082 -2.451706 C -5.456224 -0.637241 -1.704842 H -5.927685 -1.484567 -1.242432 H -5.471243 0.259736 -1.125798 H -6.051334 -0.277447 -2.543350 NMA-30water-NPT-pos-1_08257 FINAL SINGLE POINT ENERGY -248.227600208987 Magnitude (Debye) : 3.76871 C -1.860760 -1.381575 -1.412202 H -2.027608 -2.409714 -1.006035 H -0.955623 -0.955803 -0.974708 H -1.613498 -1.642213 -2.441958 C -3.097681 -0.566908 -1.283943 O -3.149802 0.414516 -0.612270 N -4.105010 -1.016910 -2.052124 H -3.874233 -1.903868 -2.478252 C -5.458969 -0.635745 -1.696797 H -5.931587 -1.480717 -1.224106 H -5.473338 0.269354 -1.143816 H -6.077993 -0.279566 -2.509260 NMA-30water-NPT-pos-1_08258 FINAL SINGLE POINT ENERGY -248.227001326349 Magnitude (Debye) : 3.76939 C -1.854391 -1.382071 -1.411255 H -2.045622 -2.411150 -0.994459 H -0.959606 -0.932724 -0.982184 H -1.626442 -1.645145 -2.455735 C -3.104724 -0.562744 -1.284278 O -3.146709 0.413815 -0.609964 N -4.102089 -1.019309 -2.049367 H -3.888197 -1.894483 -2.505548 C -5.462082 -0.634419 -1.689630 H -5.936257 -1.476209 -1.204179 H -5.470350 0.282478 -1.149228 H -6.104609 -0.287672 -2.485016 NMA-30water-NPT-pos-1_08259 FINAL SINGLE POINT ENERGY -248.227606466682 Magnitude (Debye) : 3.80945 C -1.847820 -1.384071 -1.410693 H -2.061024 -2.402372 -0.981447 H -0.966864 -0.909704 -0.988325 H -1.640254 -1.643893 -2.467920 C -3.110709 -0.560417 -1.286062 O -3.144063 0.414700 -0.606227 N -4.099433 -1.021646 -2.046750 H -3.908705 -1.886901 -2.533062 C -5.465495 -0.633276 -1.683202 H -5.940433 -1.470001 -1.182899 H -5.462199 0.297909 -1.142344 H -6.130748 -0.301670 -2.472010 NMA-30water-NPT-pos-1_08260 FINAL SINGLE POINT ENERGY -248.228788426195 Magnitude (Debye) : 3.88559 C -1.841438 -1.387386 -1.410705 H -2.072382 -2.383640 -0.967392 H -0.976247 -0.887488 -0.992981 H -1.654400 -1.638651 -2.475833 C -3.115249 -0.560001 -1.289179 O -3.141886 0.417113 -0.601117 N -4.097424 -1.023893 -2.044329 H -3.934369 -1.880500 -2.559955 C -5.469180 -0.632073 -1.677355 H -5.942972 -1.461359 -1.160608 H -5.449394 0.311982 -1.125944 H -6.154803 -0.321387 -2.469250 NMA-30water-NPT-pos-1_08261 FINAL SINGLE POINT ENERGY -248.229710424938 Magnitude (Debye) : 3.98758 C -1.835584 -1.391623 -1.411425 H -2.078921 -2.357613 -0.951947 H -0.986556 -0.866609 -0.996088 H -1.668026 -1.630150 -2.478237 C -3.118047 -0.561283 -1.293335 O -3.140186 0.420799 -0.594833 N -4.096418 -1.026075 -2.042178 H -3.963712 -1.874263 -2.585157 C -5.473137 -0.630466 -1.671974 H -5.943076 -1.450102 -1.137637 H -5.433041 0.320416 -1.104041 H -6.174386 -0.346406 -2.474041 NMA-30water-NPT-pos-1_08262 FINAL SINGLE POINT ENERGY -248.229800008414 Magnitude (Debye) : 4.10122 C -1.830501 -1.396210 -1.412907 H -2.080617 -2.328954 -0.934013 H -0.996815 -0.847500 -0.997757 H -1.680063 -1.619647 -2.475569 C -3.118918 -0.563837 -1.298116 O -3.138970 0.425358 -0.587683 N -4.096734 -1.028243 -2.040378 H -3.995215 -1.867187 -2.607604 C -5.477351 -0.628171 -1.667003 H -5.940411 -1.436671 -1.114265 H -5.414692 0.320059 -1.080683 H -6.187111 -0.375896 -2.483042 NMA-30water-NPT-pos-1_08263 FINAL SINGLE POINT ENERGY -248.229223332732 Magnitude (Debye) : 4.21164 C -1.826334 -1.400486 -1.415108 H -2.078055 -2.303252 -0.912021 H -1.006407 -0.830569 -0.998323 H -1.689378 -1.608817 -2.469843 C -3.117807 -0.567129 -1.303067 O -3.138244 0.430317 -0.580031 N -4.098624 -1.030426 -2.038978 H -4.027334 -1.858684 -2.626506 C -5.481761 -0.625059 -1.662437 H -5.935090 -1.422033 -1.090721 H -5.396091 0.309830 -1.059136 H -6.191320 -0.408545 -2.493189 NMA-30water-NPT-pos-1_08264 FINAL SINGLE POINT ENERGY -248.228436967492 Magnitude (Debye) : 4.30633 C -1.823149 -1.403855 -1.417854 H -2.071953 -2.285115 -0.884759 H -1.015017 -0.816211 -0.998292 H -1.694922 -1.599557 -2.464137 C -3.114794 -0.570625 -1.307765 O -3.138002 0.435196 -0.572246 N -4.102230 -1.032606 -2.037966 H -4.058562 -1.848824 -2.641564 C -5.486232 -0.621194 -1.658292 H -5.927572 -1.407455 -1.067263 H -5.378895 0.291017 -1.041433 H -6.186518 -0.442651 -2.502277 NMA-30water-NPT-pos-1_08265 FINAL SINGLE POINT ENERGY -248.227571680488 Magnitude (Debye) : 4.37626 C -1.820993 -1.405975 -1.420826 H -2.062562 -2.276178 -0.852549 H -1.022466 -0.804742 -0.998243 H -1.695890 -1.593721 -2.461595 C -3.110082 -0.573866 -1.311876 O -3.138221 0.439553 -0.564666 N -4.107557 -1.034697 -2.037245 H -4.087509 -1.838359 -2.653048 C -5.490560 -0.616838 -1.654590 H -5.918493 -1.394225 -1.044301 H -5.364448 0.267146 -1.028151 H -6.173519 -0.476279 -2.509261 NMA-30water-NPT-pos-1_08266 FINAL SINGLE POINT ENERGY -248.226278853603 Magnitude (Debye) : 4.41678 C -1.819905 -1.406833 -1.423631 H -2.049489 -2.274571 -0.817854 H -1.028547 -0.796316 -0.998729 H -1.691872 -1.592794 -2.464081 C -3.103992 -0.576508 -1.315172 O -3.138853 0.443014 -0.557578 N -4.114459 -1.036563 -2.036640 H -4.112998 -1.828519 -2.661696 C -5.494504 -0.612418 -1.651337 H -5.908519 -1.383367 -1.022511 H -5.353629 0.243461 -1.018446 H -6.154384 -0.507483 -2.514333 NMA-30water-NPT-pos-1_08267 FINAL SINGLE POINT ENERGY -248.224478229600 Magnitude (Debye) : 4.42733 C -1.819891 -1.406654 -1.425939 H -2.032121 -2.276314 -0.784642 H -1.032945 -0.790862 -1.000212 H -1.682956 -1.597633 -2.471173 C -3.096937 -0.578329 -1.317532 O -3.139833 0.445278 -0.551211 N -4.122658 -1.038044 -2.035934 H -4.134141 -1.820610 -2.668429 C -5.497814 -0.608436 -1.648500 H -5.898259 -1.375468 -1.002848 H -5.346839 0.225824 -1.010558 H -6.132099 -0.534516 -2.518745 NMA-30water-NPT-pos-1_08268 FINAL SINGLE POINT ENERGY -248.222849867364 Magnitude (Debye) : 4.41084 C -1.820874 -1.405754 -1.427598 H -2.010206 -2.277304 -0.757035 H -1.035253 -0.788071 -1.003048 H -1.669748 -1.608365 -2.480194 C -3.089389 -0.579205 -1.318925 O -3.141076 0.446121 -0.545740 N -4.131768 -1.038998 -2.034905 H -4.150363 -1.815523 -2.673955 C -5.500269 -0.605327 -1.645965 H -5.888246 -1.370633 -0.986426 H -5.344209 0.218985 -1.002917 H -6.110005 -0.556005 -2.524289 NMA-30water-NPT-pos-1_08269 FINAL SINGLE POINT ENERGY -248.222293846536 Magnitude (Debye) : 4.37282 C -1.822671 -1.404423 -1.428637 H -1.984148 -2.274637 -0.738169 H -1.035066 -0.787429 -1.007501 H -1.653279 -1.624482 -2.487309 C -3.081849 -0.579093 -1.319389 O -3.142487 0.445393 -0.541283 N -4.141335 -1.039333 -2.033374 H -4.161374 -1.813398 -2.678424 C -5.501698 -0.603299 -1.643530 H -5.878990 -1.368565 -0.974285 H -5.345922 0.224864 -0.995416 H -6.091026 -0.571028 -2.532414 NMA-30water-NPT-pos-1_08270 FINAL SINGLE POINT ENERGY -248.223022635028 Magnitude (Debye) : 4.31984 C -1.825013 -1.402863 -1.429203 H -1.954997 -2.267136 -0.729579 H -1.032115 -0.788295 -1.013782 H -1.634847 -1.645042 -2.488948 C -3.074816 -0.578014 -1.319011 O -3.143967 0.443020 -0.537912 N -4.150875 -1.039016 -2.031225 H -4.167150 -1.813568 -2.681352 C -5.502029 -0.602287 -1.640959 H -5.871047 -1.368738 -0.967149 H -5.352362 0.241971 -0.989889 H -6.076978 -0.579109 -2.543312 NMA-30water-NPT-pos-1_08271 FINAL SINGLE POINT ENERGY -248.224592236330 Magnitude (Debye) : 4.25787 C -1.827570 -1.401162 -1.429497 H -1.924288 -2.255445 -0.730958 H -1.026397 -0.789991 -1.022090 H -1.615833 -1.668903 -2.482865 C -3.068760 -0.576048 -1.317923 O -3.145440 0.439007 -0.535649 N -4.159929 -1.038070 -2.028414 H -4.167934 -1.814860 -2.681850 C -5.501339 -0.602012 -1.638104 H -5.865085 -1.370601 -0.965254 H -5.363932 0.266345 -0.989321 H -6.068323 -0.580155 -2.555530 NMA-30water-NPT-pos-1_08272 FINAL SINGLE POINT ENERGY -248.226396784153 Magnitude (Debye) : 4.19113 C -1.829999 -1.399276 -1.429732 H -1.893811 -2.241904 -0.740144 H -1.018245 -0.791871 -1.032615 H -1.597528 -1.694911 -2.468655 C -3.064096 -0.573344 -1.316295 O -3.146852 0.433438 -0.534464 N -4.168079 -1.036537 -2.024949 H -4.164227 -1.816059 -2.679018 C -5.499852 -0.602107 -1.634978 H -5.861883 -1.373721 -0.968290 H -5.380722 0.293178 -0.996507 H -6.064446 -0.574440 -2.566412 NMA-30water-NPT-pos-1_08273 FINAL SINGLE POINT ENERGY -248.228059945434 Magnitude (Debye) : 4.12245 C -1.831978 -1.397041 -1.430100 H -1.865336 -2.230109 -0.753419 H -1.008316 -0.793377 -1.045512 H -1.580981 -1.722061 -2.447827 C -3.061145 -0.570119 -1.314329 O -3.148176 0.426475 -0.534274 N -4.174958 -1.034461 -2.020855 H -4.156734 -1.816329 -2.672321 C -5.497881 -0.602219 -1.631747 H -5.862244 -1.377820 -0.975489 H -5.402306 0.318169 -1.013037 H -6.064201 -0.562599 -2.573086 NMA-30water-NPT-pos-1_08274 FINAL SINGLE POINT ENERGY -248.229574778418 Magnitude (Debye) : 4.05452 C -1.833249 -1.394228 -1.430726 H -1.840351 -2.223890 -0.766356 H -0.997486 -0.794052 -1.060828 H -1.566906 -1.749623 -2.423519 C -3.060109 -0.566668 -1.312257 O -3.149395 0.418354 -0.534928 N -4.180257 -1.031859 -2.016156 H -4.146282 -1.815465 -2.661802 C -5.495775 -0.602070 -1.628661 H -5.866852 -1.382690 -0.985823 H -5.427741 0.338337 -1.038857 H -6.066422 -0.545626 -2.573436 NMA-30water-NPT-pos-1_08275 FINAL SINGLE POINT ENERGY -248.231059533014 Magnitude (Debye) : 3.99109 C -1.833638 -1.390681 -1.431610 H -1.819928 -2.225672 -0.775260 H -0.986699 -0.793554 -1.078435 H -1.555701 -1.777170 -2.399813 C -3.061070 -0.563361 -1.310338 O -3.150508 0.409378 -0.536220 N -4.183741 -1.028726 -2.010865 H -4.133740 -1.813920 -2.648099 C -5.493869 -0.601508 -1.625988 H -5.876104 -1.388025 -0.998249 H -5.455681 0.352441 -1.072237 H -6.070245 -0.524815 -2.566724 NMA-30water-NPT-pos-1_08276 FINAL SINGLE POINT ENERGY -248.232165487562 Magnitude (Debye) : 3.93739 C -1.833053 -1.386453 -1.432610 H -1.804769 -2.234982 -0.778502 H -0.976799 -0.791644 -1.097998 H -1.547612 -1.804435 -2.380635 C -3.063989 -0.560622 -1.308852 O -3.151520 0.399910 -0.537887 N -4.185262 -1.025049 -2.004993 H -4.119942 -1.812615 -2.632266 C -5.492462 -0.600540 -1.623958 H -5.889962 -1.393270 -1.011914 H -5.484559 0.361131 -1.109997 H -6.075262 -0.501682 -2.553836 NMA-30water-NPT-pos-1_08277 FINAL SINGLE POINT ENERGY -248.232301636925 Magnitude (Debye) : 3.89969 C -1.831453 -1.381849 -1.433529 H -1.795322 -2.248376 -0.776733 H -0.968384 -0.788153 -1.118983 H -1.542997 -1.830948 -2.368555 C -3.068722 -0.558898 -1.308073 O -3.152441 0.390350 -0.539630 N -4.184777 -1.020838 -1.998572 H -4.105646 -1.812559 -2.615438 C -5.491780 -0.599321 -1.622738 H -5.907874 -1.397578 -1.026224 H -5.512763 0.366730 -1.147972 H -6.081513 -0.477846 -2.537177 NMA-30water-NPT-pos-1_08278 FINAL SINGLE POINT ENERGY -248.231323442992 Magnitude (Debye) : 3.88471 C -1.828837 -1.377341 -1.434241 H -1.791777 -2.260872 -0.771936 H -0.961730 -0.782954 -1.140730 H -1.542482 -1.855716 -2.364079 C -3.075026 -0.558598 -1.308240 O -3.153278 0.381108 -0.541140 N -4.182355 -1.016153 -1.991676 H -4.091538 -1.814389 -2.598470 C -5.491966 -0.598092 -1.622409 H -5.928822 -1.399950 -1.040779 H -5.538798 0.372425 -1.181768 H -6.089330 -0.454903 -2.520213 NMA-30water-NPT-pos-1_08279 FINAL SINGLE POINT ENERGY -248.229807805040 Magnitude (Debye) : 3.89825 C -1.825258 -1.373429 -1.434774 H -1.793986 -2.267756 -0.766225 H -0.956804 -0.775956 -1.162553 H -1.546855 -1.877212 -2.365854 C -3.082567 -0.560035 -1.309508 O -3.154034 0.372559 -0.542134 N -4.178191 -1.011137 -1.984446 H -4.078268 -1.818078 -2.581721 C -5.493094 -0.597046 -1.622976 H -5.951503 -1.399493 -1.055231 H -5.561366 0.380825 -1.207696 H -6.099006 -0.434303 -2.506655 NMA-30water-NPT-pos-1_08280 FINAL SINGLE POINT ENERGY -248.228515143505 Magnitude (Debye) : 3.94331 C -1.820845 -1.370516 -1.435289 H -1.801409 -2.265775 -0.761051 H -0.953367 -0.767130 -1.183844 H -1.556760 -1.893734 -2.371542 C -3.090928 -0.563358 -1.311905 O -3.154721 0.365005 -0.542390 N -4.172626 -1.006015 -1.977106 H -4.066479 -1.822944 -2.565115 C -5.495220 -0.596198 -1.624410 H -5.974567 -1.395699 -1.069155 H -5.579356 0.392511 -1.223560 H -6.110345 -0.417264 -2.499436 NMA-30water-NPT-pos-1_08281 FINAL SINGLE POINT ENERGY -248.227660726119 Magnitude (Debye) : 4.01861 C -1.815812 -1.368831 -1.436027 H -1.813146 -2.253667 -0.756850 H -0.951143 -0.756573 -1.204151 H -1.572405 -1.903887 -2.378768 C -3.099602 -0.568508 -1.315286 O -3.155354 0.358640 -0.541774 N -4.166157 -1.001082 -1.969942 H -4.056783 -1.827979 -2.548411 C -5.498413 -0.595339 -1.626694 H -5.996843 -1.388615 -1.082000 H -5.591834 0.405607 -1.228892 H -6.122319 -0.404713 -2.499913 NMA-30water-NPT-pos-1_08282 FINAL SINGLE POINT ENERGY -248.226866134305 Magnitude (Debye) : 4.11790 C -1.810438 -1.368371 -1.437252 H -1.828015 -2.232279 -0.752908 H -0.949969 -0.744567 -1.223213 H -1.593425 -1.906966 -2.385771 C -3.107986 -0.575205 -1.319318 O -3.155949 0.353529 -0.540253 N -4.159412 -0.996665 -1.963278 H -4.049692 -1.832304 -2.531527 C -5.502741 -0.594112 -1.629864 H -6.017466 -1.378867 -1.093127 H -5.598139 0.416679 -1.224619 H -6.133093 -0.397230 -2.507692 NMA-30water-NPT-pos-1_08283 FINAL SINGLE POINT ENERGY -248.225751037692 Magnitude (Debye) : 4.22998 C -1.805032 -1.368900 -1.439217 H -1.844685 -2.204392 -0.747406 H -0.949883 -0.731598 -1.240958 H -1.618897 -1.903151 -2.391728 C -3.115395 -0.582967 -1.323499 O -3.156518 0.349618 -0.537880 N -4.153119 -0.993086 -1.957447 H -4.045558 -1.835529 -2.514775 C -5.508219 -0.592144 -1.633992 H -6.035901 -1.367515 -1.101915 H -5.598039 0.422195 -1.212493 H -6.140463 -0.394963 -2.521092 NMA-30water-NPT-pos-1_08284 FINAL SINGLE POINT ENERGY -248.224390122947 Magnitude (Debye) : 4.34055 C -1.799904 -1.369997 -1.442127 H -1.861831 -2.174097 -0.737789 H -0.951088 -0.718321 -1.257466 H -1.647480 -1.893548 -2.396814 C -3.121115 -0.591180 -1.327224 O -3.157064 0.346765 -0.534771 N -4.148037 -0.990629 -1.952757 H -4.044550 -1.837922 -2.498935 C -5.514776 -0.589175 -1.639155 H -6.051868 -1.355811 -1.107904 H -5.591823 0.419723 -1.194565 H -6.142455 -0.397567 -2.537893 NMA-30water-NPT-pos-1_08285 FINAL SINGLE POINT ENERGY -248.223416429483 Magnitude (Debye) : 4.43438 C -1.795342 -1.371175 -1.446085 H -1.878225 -2.145522 -0.721701 H -0.953815 -0.705450 -1.272905 H -1.677603 -1.880071 -2.402043 C -3.124507 -0.599180 -1.329883 O -3.157585 0.344769 -0.531074 N -4.144866 -0.989509 -1.949451 H -4.046666 -1.840320 -2.485133 C -5.522242 -0.585125 -1.645392 H -6.065202 -1.344912 -1.110967 H -5.580268 0.408558 -1.172778 H -6.137810 -0.404192 -2.556012 NMA-30water-NPT-pos-1_08286 FINAL SINGLE POINT ENERGY -248.223477249772 Magnitude (Debye) : 4.49807 C -1.791598 -1.372047 -1.451014 H -1.892696 -2.121199 -0.698388 H -0.958146 -0.693632 -1.287473 H -1.707693 -1.865125 -2.408855 C -3.125129 -0.606360 -1.330965 O -3.158066 0.343415 -0.526947 N -4.144123 -0.989852 -1.947671 H -4.051771 -1.843797 -2.474559 C -5.530353 -0.580126 -1.652673 H -6.075714 -1.335644 -1.111435 H -5.564505 0.389870 -1.148693 H -6.126258 -0.413551 -2.573963 NMA-30water-NPT-pos-1_08287 FINAL SINGLE POINT ENERGY -248.224484273609 Magnitude (Debye) : 4.52268 C -1.788899 -1.372440 -1.456634 H -1.904005 -2.101196 -0.669690 H -0.963868 -0.683322 -1.301355 H -1.736368 -1.851136 -2.418455 C -3.122836 -0.612245 -1.330149 O -3.158482 0.342495 -0.522536 N -4.146047 -0.991694 -1.947427 H -4.059639 -1.849186 -2.468115 C -5.538775 -0.574492 -1.660884 H -6.083157 -1.328405 -1.110141 H -5.545829 0.366431 -1.123363 H -6.108585 -0.424025 -2.591124 NMA-30water-NPT-pos-1_08288 FINAL SINGLE POINT ENERGY -248.225767541519 Magnitude (Debye) : 4.50535 C -1.787435 -1.372384 -1.462553 H -1.910854 -2.083743 -0.639661 H -0.970443 -0.674740 -1.314725 H -1.762532 -1.840027 -2.431102 C -3.117843 -0.616543 -1.327357 O -3.158798 0.341827 -0.517970 N -4.150548 -0.994989 -1.948594 H -4.069993 -1.856658 -2.466123 C -5.547129 -0.568648 -1.669825 H -6.087313 -1.323227 -1.108338 H -5.525532 0.341877 -1.097445 H -6.086538 -0.433813 -2.607802 NMA-30water-NPT-pos-1_08289 FINAL SINGLE POINT ENERGY -248.226769099406 Magnitude (Debye) : 4.44961 C -1.787350 -1.372027 -1.468425 H -1.912102 -2.066696 -0.613086 H -0.977083 -0.667893 -1.327770 H -1.785382 -1.832888 -2.445724 C -3.110698 -0.619154 -1.322746 O -3.158985 0.341272 -0.513359 N -4.157257 -0.999642 -1.950941 H -4.082514 -1.865581 -2.468255 C -5.555045 -0.563015 -1.679212 H -6.088186 -1.319939 -1.107498 H -5.504803 0.319616 -1.071603 H -6.062528 -0.441104 -2.625029 NMA-30water-NPT-pos-1_08290 FINAL SINGLE POINT ENERGY -248.227334001739 Magnitude (Debye) : 4.36469 C -1.788718 -1.371529 -1.474055 H -1.906999 -2.048674 -0.593988 H -0.982933 -0.662660 -1.340738 H -1.804351 -1.829985 -2.460139 C -3.102194 -0.620141 -1.316666 O -3.159030 0.340730 -0.508786 N -4.165615 -1.005520 -1.954178 H -4.096828 -1.874745 -2.473689 C -5.562197 -0.557905 -1.688710 H -6.086162 -1.318342 -1.109069 H -5.484751 0.301795 -1.047018 H -6.039127 -0.444272 -2.644009 NMA-30water-NPT-pos-1_08291 FINAL SINGLE POINT ENERGY -248.227599282350 Magnitude (Debye) : 4.26271 C -1.791524 -1.370993 -1.479407 H -1.895292 -2.029528 -0.584734 H -0.987272 -0.658914 -1.353961 H -1.819081 -1.831023 -2.471777 C -3.093227 -0.619683 -1.309576 O -3.158929 0.340139 -0.504306 N -4.174980 -1.012461 -1.957987 H -4.112477 -1.882810 -2.481424 C -5.568326 -0.553462 -1.697992 H -6.082070 -1.318321 -1.114233 H -5.466460 0.288927 -1.025642 H -6.018462 -0.442048 -2.665301 NMA-30water-NPT-pos-1_08292 FINAL SINGLE POINT ENERGY -248.227710240135 Magnitude (Debye) : 4.15608 C -1.795647 -1.370424 -1.484562 H -1.877212 -2.010358 -0.585688 H -0.989701 -0.656609 -1.367855 H -1.829442 -1.835493 -2.478494 C -3.084684 -0.618036 -1.301985 O -3.158683 0.339468 -0.499944 N -4.184716 -1.020265 -1.962051 H -4.128900 -1.888777 -2.490582 C -5.573250 -0.549691 -1.706826 H -6.077142 -1.319891 -1.123750 H -5.451009 0.280313 -1.009881 H -6.001804 -0.433644 -2.688147 NMA-30water-NPT-pos-1_08293 FINAL SINGLE POINT ENERGY -248.227848405391 Magnitude (Debye) : 4.05512 C -1.800872 -1.369715 -1.489679 H -1.853385 -1.993316 -0.595183 H -0.990223 -0.655799 -1.382902 H -1.835563 -1.842936 -2.479173 C -3.077347 -0.615500 -1.294390 O -3.158294 0.338718 -0.495692 N -4.194249 -1.028692 -1.966063 H -4.145448 -1.892273 -2.500626 C -5.576859 -0.546520 -1.715139 H -6.072868 -1.323155 -1.137904 H -5.439369 0.274825 -1.001914 H -5.989525 -0.418803 -2.710422 NMA-30water-NPT-pos-1_08294 FINAL SINGLE POINT ENERGY -248.228124341689 Magnitude (Debye) : 3.96700 C -1.806914 -1.368665 -1.494946 H -1.824680 -1.981210 -0.609880 H -0.989205 -0.656579 -1.399588 H -1.837849 -1.853109 -2.473999 C -3.071849 -0.612394 -1.287252 O -3.157764 0.337913 -0.491516 N -4.203096 -1.037473 -1.969741 H -4.161408 -1.893610 -2.511427 C -5.579106 -0.543859 -1.723008 H -6.070791 -1.328194 -1.156572 H -5.432256 0.271567 -1.003038 H -5.981356 -0.397774 -2.729286 NMA-30water-NPT-pos-1_08295 FINAL SINGLE POINT ENERGY -248.228891319812 Magnitude (Debye) : 3.89620 C -1.813461 -1.367039 -1.500518 H -1.792036 -1.976758 -0.625718 H -0.987241 -0.658973 -1.418329 H -1.836955 -1.866044 -2.464426 C -3.068652 -0.609047 -1.280966 O -3.157098 0.337094 -0.487368 N -4.210879 -1.046324 -1.972833 H -4.176043 -1.893580 -2.523168 C -5.579994 -0.541655 -1.730611 H -6.072263 -1.334903 -1.179364 H -5.430015 0.270231 -1.013281 H -5.976727 -0.371233 -2.742106 NMA-30water-NPT-pos-1_08296 FINAL SINGLE POINT ENERGY -248.230383338767 Magnitude (Debye) : 3.84552 C -1.820214 -1.364666 -1.506424 H -1.756385 -1.981484 -0.639515 H -0.984983 -0.662830 -1.439401 H -1.833736 -1.881976 -2.452805 C -3.068039 -0.605779 -1.275848 O -3.156302 0.336312 -0.483203 N -4.217310 -1.054976 -1.975127 H -4.188639 -1.893063 -2.536121 C -5.579570 -0.539916 -1.738156 H -6.078232 -1.342819 -1.205804 H -5.432549 0.271202 -1.031312 H -5.975015 -0.340170 -2.747246 NMA-30water-NPT-pos-1_08297 FINAL SINGLE POINT ENERGY -248.232319682320 Magnitude (Debye) : 3.81702 C -1.826893 -1.361548 -1.512504 H -1.718806 -1.994734 -0.650435 H -0.983005 -0.667778 -1.462888 H -1.829176 -1.901118 -2.441688 C -3.070134 -0.602885 -1.272123 O -3.155388 0.335617 -0.478991 N -4.222198 -1.063210 -1.976470 H -4.198539 -1.892589 -2.550371 C -5.577922 -0.538718 -1.745823 H -6.089090 -1.351031 -1.235437 H -5.439345 0.275398 -1.054633 H -5.975688 -0.305758 -2.744495 NMA-30water-NPT-pos-1_08298 FINAL SINGLE POINT ENERGY -248.233979444469 Magnitude (Debye) : 3.81226 C -1.833243 -1.357908 -1.518471 H -1.680778 -2.013590 -0.660137 H -0.981730 -0.673230 -1.488689 H -1.824331 -1.923271 -2.432986 C -3.074923 -0.600619 -1.269921 O -3.154383 0.335040 -0.474734 N -4.225448 -1.070876 -1.976783 H -4.205187 -1.892064 -2.565621 C -5.575187 -0.538181 -1.753729 H -6.104659 -1.358242 -1.267845 H -5.449598 0.283831 -1.080097 H -5.978360 -0.269217 -2.735159 NMA-30water-NPT-pos-1_08299 FINAL SINGLE POINT ENERGY -248.234733351670 Magnitude (Debye) : 3.83210 C -1.839028 -1.354152 -1.524072 H -1.644205 -2.033840 -0.671476 H -0.981423 -0.678453 -1.516553 H -1.820290 -1.947474 -2.427353 C -3.082286 -0.599175 -1.269283 O -3.153337 0.334587 -0.470467 N -4.227066 -1.077898 -1.976062 H -4.208137 -1.890804 -2.581190 C -5.571550 -0.538396 -1.761897 H -6.124275 -1.362997 -1.302569 H -5.462385 0.296873 -1.104670 H -5.982761 -0.231706 -2.721810 NMA-30water-NPT-pos-1_08300 FINAL SINGLE POINT ENERGY -248.234498143888 Magnitude (Debye) : 3.87633 C -1.844054 -1.350759 -1.529206 H -1.611119 -2.051291 -0.686898 H -0.982245 -0.682655 -1.546144 H -1.818142 -1.971935 -2.424204 C -3.092006 -0.598681 -1.270172 O -3.152320 0.334233 -0.466256 N -4.227150 -1.084245 -1.974358 H -4.207053 -1.887833 -2.596193 C -5.567226 -0.539346 -1.770256 H -6.146946 -1.363993 -1.339010 H -5.476804 0.313539 -1.126164 H -5.988574 -0.194288 -2.707660 NMA-30water-NPT-pos-1_08301 FINAL SINGLE POINT ENERGY -248.233515505435 Magnitude (Debye) : 3.94342 C -1.848186 -1.348165 -1.533944 H -1.583262 -2.062732 -0.707452 H -0.984346 -0.685110 -1.577085 H -1.818897 -1.994377 -2.422305 C -3.103769 -0.599194 -1.272475 O -3.151409 0.333916 -0.462193 N -4.225862 -1.089906 -1.971745 H -4.201711 -1.882298 -2.609831 C -5.562448 -0.540850 -1.778683 H -6.171520 -1.360380 -1.376374 H -5.491989 0.331270 -1.143531 H -5.995175 -0.158022 -2.695724 NMA-30water-NPT-pos-1_08302 FINAL SINGLE POINT ENERGY -248.232138786559 Magnitude (Debye) : 4.03072 C -1.851373 -1.346667 -1.538480 H -1.561744 -2.066444 -0.732457 H -0.987960 -0.685270 -1.608992 H -1.823393 -2.012595 -2.420527 C -3.117162 -0.600696 -1.276008 O -3.150679 0.333547 -0.458385 N -4.223417 -1.094863 -1.968304 H -4.191990 -1.873788 -2.621652 C -5.557468 -0.542578 -1.787079 H -6.196848 -1.351937 -1.413698 H -5.507057 0.346502 -1.156607 H -6.001401 -0.124121 -2.688070 NMA-30water-NPT-pos-1_08303 FINAL SINGLE POINT ENERGY -248.230510195112 Magnitude (Debye) : 4.13475 C -1.853658 -1.346352 -1.543085 H -1.546827 -2.062393 -0.759532 H -0.993448 -0.682836 -1.641482 H -1.832209 -2.024984 -2.418396 C -3.131674 -0.603100 -1.280516 O -3.150199 0.333013 -0.454945 N -4.220073 -1.099092 -1.964116 H -4.177888 -1.862473 -2.631687 C -5.552549 -0.544121 -1.795426 H -6.221901 -1.339115 -1.449957 H -5.521068 0.355699 -1.165589 H -6.005533 -0.094011 -2.685537 NMA-30water-NPT-pos-1_08304 FINAL SINGLE POINT ENERGY -248.228667948402 Magnitude (Debye) : 4.25114 C -1.855184 -1.347076 -1.548068 H -1.537826 -2.052214 -0.784861 H -1.001269 -0.677787 -1.674162 H -1.845607 -2.030860 -2.416279 C -3.146698 -0.606243 -1.285668 O -3.150036 0.332190 -0.451988 N -4.216137 -1.102576 -1.959272 H -4.159542 -1.849030 -2.640416 C -5.547943 -0.545090 -1.803785 H -6.245824 -1.322932 -1.484176 H -5.533079 0.356309 -1.170584 H -6.005551 -0.069172 -2.687989 NMA-30water-NPT-pos-1_08305 FINAL SINGLE POINT ENERGY -248.226770501112 Magnitude (Debye) : 4.37366 C -1.856189 -1.348486 -1.553741 H -1.533220 -2.038822 -0.803792 H -1.011880 -0.670345 -1.706613 H -1.863531 -2.030579 -2.415293 C -3.161531 -0.609888 -1.291054 O -3.150244 0.330954 -0.449621 N -4.211961 -1.105335 -1.953895 H -4.137253 -1.834369 -2.648558 C -5.543852 -0.545200 -1.812271 H -6.267936 -1.304781 -1.515562 H -5.542236 0.347345 -1.171380 H -5.999527 -0.050810 -2.694808 NMA-30water-NPT-pos-1_08306 FINAL SINGLE POINT ENERGY -248.225275231679 Magnitude (Debye) : 4.49241 C -1.856960 -1.350121 -1.560354 H -1.531098 -2.025429 -0.812024 H -1.025590 -0.660913 -1.738373 H -1.885624 -2.025424 -2.416974 C -3.175401 -0.613722 -1.296195 O -3.150874 0.329192 -0.447947 N -4.207945 -1.107458 -1.948168 H -4.111533 -1.819270 -2.656757 C -5.540401 -0.544330 -1.821013 H -6.287691 -1.286215 -1.543586 H -5.547897 0.329548 -1.167381 H -5.986012 -0.039532 -2.705319 NMA-30water-NPT-pos-1_08307 FINAL SINGLE POINT ENERGY -248.224679214445 Magnitude (Debye) : 4.59409 C -1.857781 -1.351583 -1.568002 H -1.529969 -2.014020 -0.807325 H -1.042423 -0.649983 -1.768959 H -1.911272 -2.017284 -2.422772 C -3.187514 -0.617382 -1.300575 O -3.151976 0.326809 -0.447057 N -4.204529 -1.109124 -1.942348 H -4.083175 -1.804094 -2.665285 C -5.537650 -0.542537 -1.830128 H -6.304646 -1.268741 -1.568047 H -5.549731 0.305141 -1.157721 H -5.964296 -0.035154 -2.719042 NMA-30water-NPT-pos-1_08308 FINAL SINGLE POINT ENERGY -248.224939536922 Magnitude (Debye) : 4.66296 C -1.858868 -1.352681 -1.576564 H -1.529447 -2.004234 -0.790895 H -1.062029 -0.638048 -1.797904 H -1.939633 -2.008143 -2.433447 C -3.197126 -0.620494 -1.303692 O -3.153607 0.323745 -0.447018 N -4.202163 -1.110593 -1.936764 H -4.053273 -1.788709 -2.673949 C -5.535603 -0.540020 -1.839695 H -6.318450 -1.253668 -1.589089 H -5.547769 0.277166 -1.141603 H -5.934508 -0.036649 -2.735774 NMA-30water-NPT-pos-1_08309 FINAL SINGLE POINT ENERGY -248.225661042844 Magnitude (Debye) : 4.68516 C -1.860371 -1.353456 -1.585747 H -1.530222 -1.993700 -0.767144 H -1.083683 -0.625539 -1.824823 H -1.969637 -1.999543 -2.448593 C -3.203625 -0.622731 -1.305133 O -3.155822 0.319984 -0.447862 N -4.201242 -1.112165 -1.931755 H -4.023182 -1.772673 -2.682240 C -5.534220 -0.537039 -1.849705 H -6.328837 -1.241984 -1.607186 H -5.542371 0.248485 -1.118900 H -5.897572 -0.042273 -2.755547 NMA-30water-NPT-pos-1_08310 FINAL SINGLE POINT ENERGY -248.226501374338 Magnitude (Debye) : 4.65294 C -1.862407 -1.354072 -1.595225 H -1.533367 -1.979516 -0.742002 H -1.106384 -0.612803 -1.849470 H -1.999985 -1.992276 -2.466531 C -3.206615 -0.623885 -1.304652 O -3.158659 0.315560 -0.449567 N -4.202018 -1.114114 -1.927598 H -3.994410 -1.755542 -2.689635 C -5.533422 -0.533820 -1.860020 H -6.335634 -1.234288 -1.623086 H -5.534155 0.220848 -1.090842 H -5.855016 -0.049837 -2.778436 NMA-30water-NPT-pos-1_08311 FINAL SINGLE POINT ENERGY -248.227381472920 Magnitude (Debye) : 4.56722 C -1.865098 -1.354687 -1.604747 H -1.539622 -1.959619 -0.721001 H -1.129025 -0.600159 -1.871751 H -2.029204 -1.986444 -2.484706 C -3.205976 -0.623922 -1.302229 O -3.162126 0.310568 -0.452042 N -4.204535 -1.116627 -1.924434 H -3.968454 -1.737148 -2.695904 C -5.533091 -0.530500 -1.870371 H -6.338791 -1.230753 -1.637743 H -5.523932 0.194618 -1.060282 H -5.808681 -0.057134 -2.804199 NMA-30water-NPT-pos-1_08312 FINAL SINGLE POINT ENERGY -248.228190151939 Magnitude (Debye) : 4.43784 C -1.868565 -1.355365 -1.614178 H -1.549010 -1.933424 -0.708037 H -1.150582 -0.587972 -1.891715 H -2.055796 -1.981814 -2.500379 C -3.201892 -0.623008 -1.298095 O -3.166196 0.305168 -0.455120 N -4.208608 -1.119779 -1.922236 H -3.946622 -1.717706 -2.701300 C -5.533089 -0.527127 -1.880444 H -6.338409 -1.231166 -1.652219 H -5.512659 0.169305 -1.031182 H -5.760452 -0.062381 -2.831840 NMA-30water-NPT-pos-1_08313 FINAL SINGLE POINT ENERGY -248.228710086592 Magnitude (Debye) : 4.28154 C -1.872909 -1.356025 -1.623490 H -1.560746 -1.901910 -0.704790 H -1.170254 -0.576722 -1.909505 H -2.078444 -1.978209 -2.511333 C -3.194806 -0.621488 -1.292705 O -3.170810 0.299585 -0.458565 N -4.213860 -1.123544 -1.920820 H -3.929885 -1.697784 -2.706582 C -5.533264 -0.523703 -1.889990 H -6.334780 -1.235008 -1.667591 H -5.501393 0.144425 -1.007562 H -5.712122 -0.064502 -2.859385 NMA-30water-NPT-pos-1_08314 FINAL SINGLE POINT ENERGY -248.228515953539 Magnitude (Debye) : 4.11765 C -1.878189 -1.356443 -1.632746 H -1.573278 -1.867431 -0.710527 H -1.187509 -0.566991 -1.925327 H -2.096217 -1.975793 -2.516362 C -3.185345 -0.619834 -1.286681 O -3.175883 0.294095 -0.462085 N -4.219790 -1.127832 -1.919904 H -3.918814 -1.678119 -2.712836 C -5.533446 -0.520231 -1.898895 H -6.328412 -1.241561 -1.684846 H -5.491211 0.120108 -0.992484 H -5.665413 -0.063115 -2.884098 NMA-30water-NPT-pos-1_08315 FINAL SINGLE POINT ENERGY -248.227384906006 Magnitude (Debye) : 3.96450 C -1.884407 -1.356276 -1.642078 H -1.584424 -1.833361 -0.722230 H -1.202049 -0.559378 -1.939463 H -2.108712 -1.975215 -2.515504 C -3.174228 -0.618562 -1.280715 O -3.181318 0.289000 -0.465370 N -4.225855 -1.132539 -1.919174 H -3.913620 -1.659402 -2.721156 C -5.533460 -0.516743 -1.907189 H -6.320011 -1.250018 -1.704800 H -5.483136 0.097308 -0.987405 H -5.622041 -0.058270 -2.903147 NMA-30water-NPT-pos-1_08316 FINAL SINGLE POINT ENERGY -248.225644335840 Magnitude (Debye) : 3.83625 C -1.891504 -1.355134 -1.651640 H -1.591677 -1.803475 -0.735295 H -1.213716 -0.554355 -1.952290 H -2.116106 -1.977607 -2.510028 C -3.162205 -0.618141 -1.275478 O -3.187021 0.284591 -0.468131 N -4.231547 -1.137592 -1.918359 H -3.914264 -1.642066 -2.732278 C -5.533144 -0.513328 -1.915015 H -6.310443 -1.259547 -1.728043 H -5.478079 0.077730 -0.991918 H -5.583699 -0.050139 -2.914378 NMA-30water-NPT-pos-1_08317 FINAL SINGLE POINT ENERGY -248.224145202383 Magnitude (Debye) : 3.74218 C -1.899334 -1.352694 -1.661519 H -1.592777 -1.780970 -0.745169 H -1.222390 -0.552148 -1.964299 H -2.119085 -1.984420 -2.502106 C -3.150009 -0.618920 -1.271536 O -3.192918 0.281100 -0.470142 N -4.236442 -1.142970 -1.917287 H -3.920562 -1.626184 -2.746306 C -5.532382 -0.510138 -1.922577 H -6.300660 -1.269316 -1.754915 H -5.476806 0.063580 -1.003841 H -5.551923 -0.038774 -2.916900 NMA-30water-NPT-pos-1_08318 FINAL SINGLE POINT ENERGY -248.223663783866 Magnitude (Debye) : 3.68623 C -1.907639 -1.348819 -1.671618 H -1.586477 -1.767407 -0.749579 H -1.227944 -0.552680 -1.976082 H -2.118617 -1.997008 -2.494121 C -3.138349 -0.621070 -1.269278 O -3.198951 0.278662 -0.471279 N -4.240232 -1.148693 -1.915893 H -3.932208 -1.611521 -2.762638 C -5.531124 -0.507373 -1.930088 H -6.291587 -1.278496 -1.785489 H -5.479909 0.057140 -1.019699 H -5.527910 -0.023981 -2.911353 NMA-30water-NPT-pos-1_08319 FINAL SINGLE POINT ENERGY -248.224245451582 Magnitude (Debye) : 3.66784 C -1.916037 -1.343651 -1.681633 H -1.573055 -1.762251 -0.749799 H -1.230248 -0.555625 -1.988268 H -2.115644 -2.015973 -2.487708 C -3.127889 -0.624559 -1.268887 O -3.205072 0.277290 -0.471529 N -4.242732 -1.154793 -1.914205 H -3.948711 -1.597709 -2.780114 C -5.529372 -0.505245 -1.937680 H -6.284018 -1.286243 -1.819564 H -5.487825 0.060106 -1.035730 H -5.512342 -0.005304 -2.899837 NMA-30water-NPT-pos-1_08320 FINAL SINGLE POINT ENERGY -248.225263804090 Magnitude (Debye) : 3.68258 C -1.924041 -1.337594 -1.691194 H -1.554159 -1.763359 -0.749768 H -1.229260 -0.560530 -2.001447 H -2.110837 -2.040538 -2.483024 C -3.119233 -0.629167 -1.270338 O -3.211227 0.276878 -0.470990 N -4.243870 -1.161275 -1.912308 H -3.969296 -1.584477 -2.797333 C -5.527156 -0.503907 -1.945322 H -6.278539 -1.291734 -1.856669 H -5.500843 0.072791 -1.049251 H -5.505268 0.017861 -2.885475 NMA-30water-NPT-pos-1_08321 FINAL SINGLE POINT ENERGY -248.226011747771 Magnitude (Debye) : 3.72307 C -1.931119 -1.331231 -1.700032 H -1.532134 -1.767954 -0.753967 H -1.225151 -0.566966 -2.016078 H -2.104594 -2.068401 -2.478774 C -3.112902 -0.634525 -1.273426 O -3.217347 0.277221 -0.469845 N -4.243683 -1.168094 -1.910308 H -3.992843 -1.571803 -2.812994 C -5.524508 -0.503377 -1.952796 H -6.275498 -1.294234 -1.896084 H -5.519060 0.093556 -1.059693 H -5.506096 0.045931 -2.871523 NMA-30water-NPT-pos-1_08322 FINAL SINGLE POINT ENERGY -248.226093804664 Magnitude (Debye) : 3.78044 C -1.936740 -1.325187 -1.708054 H -1.509312 -1.773422 -0.765693 H -1.218421 -0.574636 -2.032427 H -2.097228 -2.096283 -2.473003 C -3.109301 -0.640182 -1.277823 O -3.223347 0.278061 -0.468327 N -4.242295 -1.175141 -1.908300 H -4.017902 -1.559991 -2.826159 C -5.521461 -0.503490 -1.959788 H -6.275011 -1.293187 -1.936914 H -5.542244 0.118926 -1.068518 H -5.513686 0.078602 -2.860239 NMA-30water-NPT-pos-1_08323 FINAL SINGLE POINT ENERGY -248.225566153547 Magnitude (Debye) : 3.84599 C -1.940424 -1.320004 -1.715312 H -1.487522 -1.777761 -0.786281 H -1.209921 -0.583392 -2.050549 H -2.089162 -2.120849 -2.464084 C -3.108684 -0.645664 -1.283134 O -3.229134 0.279120 -0.466690 N -4.239906 -1.182259 -1.906363 H -4.042780 -1.549636 -2.836371 C -5.518060 -0.503911 -1.966041 H -6.276967 -1.288298 -1.978181 H -5.569710 0.144427 -1.078113 H -5.526462 0.114362 -2.852093 NMA-30water-NPT-pos-1_08324 FINAL SINGLE POINT ENERGY -248.224646716102 Magnitude (Debye) : 3.91272 C -1.941801 -1.316044 -1.721936 H -1.467814 -1.779785 -0.814962 H -1.200766 -0.593140 -2.070334 H -2.081031 -2.139554 -2.451410 C -3.111121 -0.650540 -1.288950 O -3.234616 0.280136 -0.465180 N -4.236767 -1.189260 -1.904556 H -4.065694 -1.541530 -2.843630 C -5.514383 -0.504202 -1.971454 H -6.281032 -1.279564 -2.018911 H -5.600331 0.165679 -1.090490 H -5.542511 0.150482 -2.845900 NMA-30water-NPT-pos-1_08325 FINAL SINGLE POINT ENERGY -248.223554554204 Magnitude (Debye) : 3.97633 C -1.940675 -1.313442 -1.728096 H -1.450305 -1.779205 -0.849009 H -1.192152 -0.603712 -2.091604 H -2.073670 -2.151192 -2.435670 C -3.116482 -0.654457 -1.294890 O -3.239725 0.280879 -0.464024 N -4.233177 -1.195960 -1.902933 H -4.084961 -1.536540 -2.848258 C -5.510562 -0.503940 -1.976087 H -6.286667 -1.267262 -2.058212 H -5.632701 0.179266 -1.106439 H -5.559684 0.183633 -2.839782 NMA-30water-NPT-pos-1_08326 FINAL SINGLE POINT ENERGY -248.222370737742 Magnitude (Debye) : 4.03495 C -1.937075 -1.312099 -1.733969 H -1.434141 -1.776609 -0.884083 H -1.185144 -0.614737 -2.114214 H -2.068056 -2.156138 -2.418804 C -3.124441 -0.657166 -1.300630 O -3.244430 0.281166 -0.463420 N -4.229481 -1.202197 -1.901567 H -4.099173 -1.535474 -2.850706 C -5.506794 -0.502816 -1.980112 H -6.293181 -1.251933 -2.095318 H -5.665372 0.183268 -1.125190 H -5.575764 0.210770 -2.832218 NMA-30water-NPT-pos-1_08327 FINAL SINGLE POINT ENERGY -248.221207375321 Magnitude (Debye) : 4.08767 C -1.931255 -1.311721 -1.739708 H -1.417700 -1.773231 -0.914952 H -1.180504 -0.625604 -2.138127 H -2.065214 -2.156267 -2.403684 C -3.134503 -0.658524 -1.305914 O -3.248740 0.280861 -0.463532 N -4.226055 -1.207856 -1.900552 H -4.107334 -1.538952 -2.851349 C -5.503312 -0.500715 -1.983772 H -6.299820 -1.234372 -2.129621 H -5.697096 0.177455 -1.144430 H -5.588658 0.229867 -2.822695 NMA-30water-NPT-pos-1_08328 FINAL SINGLE POINT ENERGY -248.220396419754 Magnitude (Debye) : 4.13273 C -1.923633 -1.311910 -1.745396 H -1.399233 -1.770370 -0.936802 H -1.178601 -0.635507 -2.163400 H -2.066064 -2.154436 -2.393466 C -3.146031 -0.658495 -1.310555 O -3.252708 0.279884 -0.464481 N -4.223287 -1.212868 -1.900011 H -4.108913 -1.547328 -2.850347 C -5.500340 -0.497734 -1.987339 H -6.305881 -1.215626 -2.160698 H -5.727017 0.163167 -1.160607 H -5.596574 0.240337 -2.811873 NMA-30water-NPT-pos-1_08329 FINAL SINGLE POINT ENERGY -248.220563006112 Magnitude (Debye) : 4.16668 C -1.914677 -1.312326 -1.750990 H -1.377871 -1.768571 -0.946937 H -1.179420 -0.643583 -2.190110 H -2.071198 -2.153450 -2.390620 C -3.158300 -0.657137 -1.314433 O -3.256404 0.278212 -0.466332 N -4.221536 -1.217208 -1.900073 H -4.103856 -1.560644 -2.847604 C -5.498045 -0.494155 -1.991060 H -6.310826 -1.196971 -2.188337 H -5.754710 0.142801 -1.169636 H -5.598152 0.243157 -2.801428 NMA-30water-NPT-pos-1_08330 FINAL SINGLE POINT ENERGY -248.221892989713 Magnitude (Debye) : 4.18470 C -1.904799 -1.312822 -1.756326 H -1.354402 -1.767086 -0.945879 H -1.182681 -0.649105 -2.218227 H -2.080608 -2.154826 -2.395924 C -3.170552 -0.654595 -1.317502 O -3.259900 0.275880 -0.469091 N -4.221092 -1.220886 -1.900850 H -4.092559 -1.578609 -2.842813 C -5.496506 -0.490357 -1.995077 H -6.314338 -1.179818 -2.212548 H -5.779961 0.118855 -1.168106 H -5.592550 0.240706 -2.793663 NMA-30water-NPT-pos-1_08331 FINAL SINGLE POINT ENERGY -248.223959388226 Magnitude (Debye) : 4.18214 C -1.894333 -1.313475 -1.761190 H -1.331110 -1.764135 -0.936980 H -1.188023 -0.651676 -2.247481 H -2.093498 -2.158098 -2.408037 C -3.182051 -0.651096 -1.319790 O -3.263260 0.272985 -0.472697 N -4.222143 -1.223929 -1.902412 H -4.075829 -1.600634 -2.835580 C -5.495738 -0.486704 -1.999348 H -6.316337 -1.165550 -2.233552 H -5.802317 0.092866 -1.154736 H -5.579484 0.236271 -2.790893 NMA-30water-NPT-pos-1_08332 FINAL SINGLE POINT ENERGY -248.226066348432 Magnitude (Debye) : 4.15694 C -1.883570 -1.314483 -1.765424 H -1.310801 -1.757744 -0.924878 H -1.195193 -0.651362 -2.277261 H -2.108335 -2.161238 -2.423967 C -3.192149 -0.646946 -1.321414 O -3.266528 0.269682 -0.477026 N -4.224752 -1.226380 -1.904771 H -4.054834 -1.625887 -2.825547 C -5.495733 -0.483447 -2.003645 H -6.316899 -1.155286 -2.251748 H -5.820701 0.064960 -1.131224 H -5.559199 0.233126 -2.794594 NMA-30water-NPT-pos-1_08333 FINAL SINGLE POINT ENERGY -248.227787729106 Magnitude (Debye) : 4.11109 C -1.872796 -1.316003 -1.768970 H -1.295783 -1.746511 -0.913910 H -1.204121 -0.648700 -2.306588 H -2.123157 -2.161793 -2.440117 C -3.200329 -0.642524 -1.322579 O -3.269732 0.266175 -0.481897 N -4.228849 -1.228280 -1.907876 H -4.031047 -1.653385 -2.812507 C -5.496491 -0.480691 -2.007665 H -6.316136 -1.149657 -2.267659 H -5.833519 0.034377 -1.101762 H -5.532410 0.233421 -2.804518 NMA-30water-NPT-pos-1_08334 FINAL SINGLE POINT ENERGY -248.228977981316 Magnitude (Debye) : 4.05141 C -1.862318 -1.318059 -1.771877 H -1.287253 -1.729986 -0.907099 H -1.214865 -0.644575 -2.334200 H -2.135985 -2.157975 -2.453279 C -3.206241 -0.638258 -1.323560 O -3.272889 0.262699 -0.487096 N -4.234242 -1.229669 -1.911620 H -4.006179 -1.682082 -2.796484 C -5.498004 -0.478428 -2.011196 H -6.314101 -1.148672 -2.281871 H -5.839198 0.000449 -1.071558 H -5.500310 0.237461 -2.818307 NMA-30water-NPT-pos-1_08335 FINAL SINGLE POINT ENERGY -248.229548517616 Magnitude (Debye) : 3.98789 C -1.852472 -1.320500 -1.774282 H -1.285057 -1.708735 -0.905655 H -1.227445 -0.639970 -2.358741 H -2.145189 -2.149285 -2.461268 C -3.209719 -0.634595 -1.324686 O -3.276013 0.259500 -0.492396 N -4.240645 -1.230593 -1.915858 H -3.982091 -1.710997 -2.777781 C -5.500232 -0.476607 -2.014205 H -6.310763 -1.151726 -2.294975 H -5.836772 -0.036713 -1.045299 H -5.464645 0.243884 -2.832026 NMA-30water-NPT-pos-1_08336 FINAL SINGLE POINT ENERGY -248.229386837489 Magnitude (Debye) : 3.93140 C -1.843623 -1.323026 -1.776385 H -1.287679 -1.684229 -0.908802 H -1.241656 -0.635695 -2.379018 H -2.149749 -2.136718 -2.463220 C -3.210772 -0.631959 -1.326288 O -3.279121 0.256803 -0.497589 N -4.247705 -1.231103 -1.920422 H -3.960694 -1.739284 -2.757001 C -5.503093 -0.475209 -2.016821 H -6.306071 -1.157756 -2.307511 H -5.826221 -0.076048 -1.026148 H -5.427691 0.250574 -2.841391 NMA-30water-NPT-pos-1_08337 FINAL SINGLE POINT ENERGY -248.228440776824 Magnitude (Debye) : 3.89092 C -1.836159 -1.325223 -1.778407 H -1.292454 -1.658578 -0.913926 H -1.256945 -0.632156 -2.394239 H -2.149397 -2.122696 -2.459670 C -3.209559 -0.630700 -1.328663 O -3.282235 0.254790 -0.502510 N -4.255038 -1.231266 -1.925138 H -3.943800 -1.766306 -2.735031 C -5.506451 -0.474299 -2.019276 H -6.300064 -1.165458 -2.319943 H -5.808552 -0.115691 -1.015268 H -5.392050 0.255663 -2.842980 NMA-30water-NPT-pos-1_08338 FINAL SINGLE POINT ENERGY -248.226889790822 Magnitude (Debye) : 3.87156 C -1.830445 -1.326632 -1.780528 H -1.296142 -1.634055 -0.917288 H -1.272390 -0.629238 -2.404175 H -2.144619 -2.110765 -2.452401 C -3.206346 -0.631059 -1.332029 O -3.285365 0.253567 -0.507060 N -4.262236 -1.231159 -1.929835 H -3.932950 -1.791694 -2.713016 C -5.510130 -0.474037 -2.021831 H -6.292960 -1.173531 -2.332638 H -5.785681 -0.153253 -1.011716 H -5.360288 0.258228 -2.835002 NMA-30water-NPT-pos-1_08339 FINAL SINGLE POINT ENERGY -248.225364769188 Magnitude (Debye) : 3.87437 C -1.826747 -1.326848 -1.782783 H -1.295954 -1.612423 -0.915546 H -1.286772 -0.626324 -2.409208 H -2.136426 -2.104925 -2.443939 C -3.201466 -0.633138 -1.336488 O -3.288502 0.253153 -0.511215 N -4.268891 -1.230869 -1.934352 H -3.929245 -1.815371 -2.692294 C -5.513924 -0.474661 -2.024718 H -6.285206 -1.180869 -2.345868 H -5.760162 -0.186187 -1.012715 H -5.334544 0.258642 -2.817606 NMA-30water-NPT-pos-1_08340 FINAL SINGLE POINT ENERGY -248.224585951629 Magnitude (Debye) : 3.89764 C -1.825172 -1.325638 -1.784998 H -1.290685 -1.594370 -0.907571 H -1.298760 -0.622500 -2.410221 H -2.125846 -2.108484 -2.436597 C -3.195289 -0.636896 -1.342022 O -3.291612 0.253476 -0.515027 N -4.274609 -1.230481 -1.938544 H -3.933247 -1.837534 -2.674265 C -5.517631 -0.476453 -2.028061 H -6.277477 -1.186692 -2.359803 H -5.734793 -0.212232 -1.014456 H -5.316215 0.258668 -2.792853 NMA-30water-NPT-pos-1_08341 FINAL SINGLE POINT ENERGY -248.224795570975 Magnitude (Debye) : 3.93855 C -1.825654 -1.323036 -1.786838 H -1.281180 -1.579445 -0.895228 H -1.307164 -0.616897 -2.408339 H -2.113337 -2.122674 -2.431324 C -3.188199 -0.642158 -1.348499 O -3.294629 0.254383 -0.518621 N -4.279036 -1.230077 -1.942304 H -3.944977 -1.858546 -2.660182 C -5.521090 -0.479694 -2.031795 H -6.270626 -1.190602 -2.374509 H -5.712138 -0.229892 -1.013510 H -5.305805 0.261245 -2.764317 NMA-30water-NPT-pos-1_08342 FINAL SINGLE POINT ENERGY -248.225836125304 Magnitude (Debye) : 3.99393 C -1.828000 -1.319330 -1.787970 H -1.269729 -1.566531 -0.882391 H -1.311237 -0.609118 -2.404574 H -2.098546 -2.145852 -2.427157 C -3.180590 -0.648652 -1.355699 O -3.297461 0.255660 -0.522167 N -4.281879 -1.229728 -1.945572 H -3.963992 -1.878743 -2.650907 C -5.524194 -0.484589 -2.035616 H -6.265567 -1.192564 -2.389948 H -5.694174 -0.238768 -1.008359 H -5.303051 0.269741 -2.736117 NMA-30water-NPT-pos-1_08343 FINAL SINGLE POINT ENERGY -248.227422394470 Magnitude (Debye) : 4.06001 C -1.831932 -1.314965 -1.788198 H -1.258990 -1.554417 -0.873125 H -1.310892 -0.599543 -2.399507 H -2.080667 -2.173986 -2.421766 C -3.172856 -0.656037 -1.363347 O -3.300002 0.257060 -0.525862 N -4.282929 -1.229498 -1.948357 H -3.989513 -1.898207 -2.646685 C -5.526860 -0.491172 -2.039064 H -6.263134 -1.192811 -2.405966 H -5.682187 -0.239617 -1.000058 H -5.307411 0.286517 -2.711412 NMA-30water-NPT-pos-1_08344 FINAL SINGLE POINT ENERGY -248.229185719981 Magnitude (Debye) : 4.13208 C -1.837098 -1.310391 -1.787500 H -1.251122 -1.542165 -0.870276 H -1.306748 -0.589341 -2.393196 H -2.059073 -2.202083 -2.412628 C -3.165400 -0.663932 -1.371140 O -3.302145 0.258330 -0.529910 N -4.282087 -1.229447 -1.950739 H -4.020515 -1.916602 -2.647030 C -5.529000 -0.499214 -2.041706 H -6.263888 -1.191695 -2.422290 H -5.676904 -0.234097 -0.991539 H -5.318623 0.311323 -2.691071 NMA-30water-NPT-pos-1_08345 FINAL SINGLE POINT ENERGY -248.230693868592 Magnitude (Debye) : 4.20452 C -1.843090 -1.305974 -1.785996 H -1.247320 -1.529245 -0.874790 H -1.299964 -0.580150 -2.385364 H -2.033755 -2.225635 -2.398013 C -3.158629 -0.671945 -1.378778 O -3.303797 0.259231 -0.534507 N -4.279379 -1.229641 -1.952870 H -4.055743 -1.933154 -2.650804 C -5.530527 -0.508229 -2.043280 H -6.267935 -1.189517 -2.438490 H -5.678643 -0.224391 -0.986183 H -5.336841 0.340809 -2.673635 NMA-30water-NPT-pos-1_08346 FINAL SINGLE POINT ENERGY -248.231553547779 Magnitude (Debye) : 4.27129 C -1.849482 -1.301955 -1.783894 H -1.247630 -1.515557 -0.885562 H -1.291933 -0.573577 -2.375744 H -2.005417 -2.241572 -2.377455 C -3.152940 -0.679693 -1.385983 O -3.304891 0.259557 -0.539820 N -4.274969 -1.230144 -1.954951 H -4.093668 -1.946841 -2.656485 C -5.531414 -0.517605 -2.043705 H -6.274801 -1.186415 -2.453947 H -5.687401 -0.212844 -0.986566 H -5.362184 0.369747 -2.656604 NMA-30water-NPT-pos-1_08347 FINAL SINGLE POINT ENERGY -248.231591330814 Magnitude (Debye) : 4.32643 C -1.855875 -1.298447 -1.781434 H -1.250936 -1.501366 -0.899568 H -1.283953 -0.570738 -2.364396 H -1.975356 -2.248733 -2.351840 C -3.148692 -0.686825 -1.392514 O -3.305380 0.259143 -0.545985 N -4.269135 -1.231004 -1.957192 H -4.132450 -1.956712 -2.662554 C -5.531726 -0.526767 -2.043020 H -6.283443 -1.182386 -2.467866 H -5.702882 -0.201678 -0.993746 H -5.394165 0.392976 -2.637919 NMA-30water-NPT-pos-1_08348 FINAL SINGLE POINT ENERGY -248.230684869184 Magnitude (Debye) : 4.36495 C -1.861925 -1.295441 -1.778830 H -1.255221 -1.487166 -0.912394 H -1.276960 -0.571964 -2.351873 H -1.945233 -2.248050 -2.323289 C -3.146165 -0.693045 -1.398184 O -3.305233 0.257880 -0.553081 N -4.262243 -1.232233 -1.959770 H -4.170004 -1.962220 -2.667882 C -5.531620 -0.535298 -2.041333 H -6.292441 -1.177442 -2.479377 H -5.724537 -0.192784 -1.007036 H -5.431415 0.406916 -2.616803 NMA-30water-NPT-pos-1_08349 FINAL SINGLE POINT ENERGY -248.228863540120 Magnitude (Debye) : 4.38353 C -1.867353 -1.292824 -1.776196 H -1.258227 -1.473429 -0.919317 H -1.271368 -0.576731 -2.339228 H -1.916799 -2.242461 -2.294861 C -3.145533 -0.698129 -1.402864 O -3.304437 0.255716 -0.561135 N -4.254717 -1.233796 -1.962809 H -4.204136 -1.963453 -2.671998 C -5.531304 -0.542983 -2.038778 H -6.300323 -1.171836 -2.487719 H -5.751630 -0.187594 -1.024111 H -5.471758 0.410273 -2.593944 NMA-30water-NPT-pos-1_08350 FINAL SINGLE POINT ENERGY -248.226475361126 Magnitude (Debye) : 4.38125 C -1.871907 -1.290435 -1.773470 H -1.258509 -1.460318 -0.916905 H -1.267053 -0.583800 -2.327848 H -1.891591 -2.236315 -2.269972 C -3.146846 -0.701946 -1.406502 O -3.302996 0.252664 -0.570102 N -4.247008 -1.235609 -1.966367 H -4.232757 -1.961210 -2.675182 C -5.530996 -0.549810 -2.035490 H -6.305901 -1.166248 -2.492427 H -5.783313 -0.187052 -1.041454 H -5.512521 0.404165 -2.571306 NMA-30water-NPT-pos-1_08351 FINAL SINGLE POINT ENERGY -248.224130639108 Magnitude (Debye) : 4.36024 C -1.875324 -1.288156 -1.770396 H -1.256336 -1.447546 -0.904387 H -1.263482 -0.591547 -2.319169 H -1.870693 -2.233983 -2.251477 C -3.150021 -0.704465 -1.409120 O -3.300935 0.248806 -0.579874 N -4.239565 -1.237548 -1.970443 H -4.254103 -1.956872 -2.678341 C -5.530881 -0.555929 -2.031557 H -6.308512 -1.161861 -2.493465 H -5.818621 -0.191726 -1.055193 H -5.550961 0.391768 -2.551680 NMA-30water-NPT-pos-1_08352 FINAL SINGLE POINT ENERGY -248.222574838822 Magnitude (Debye) : 4.32492 C -1.877318 -1.286008 -1.766622 H -1.253700 -1.434523 -0.883819 H -1.260016 -0.598435 -2.314332 H -1.854688 -2.237972 -2.240676 C -3.154839 -0.705764 -1.410820 O -3.298299 0.244294 -0.590276 N -4.232812 -1.239472 -1.974998 H -4.266885 -1.952082 -2.682691 C -5.531090 -0.561579 -2.026983 H -6.308096 -1.160272 -2.491265 H -5.856329 -0.202026 -1.062235 H -5.584682 0.377441 -2.537993 NMA-30water-NPT-pos-1_08353 FINAL SINGLE POINT ENERGY -248.222270210925 Magnitude (Debye) : 4.27999 C -1.877618 -1.284196 -1.761856 H -1.253413 -1.420695 -0.858999 H -1.256271 -0.603502 -2.313862 H -1.843798 -2.247708 -2.236855 C -3.160972 -0.706023 -1.411780 O -3.295151 0.239344 -0.601075 N -4.227128 -1.241262 -1.979985 H -4.270346 -1.948271 -2.689316 C -5.531724 -0.566966 -2.021684 H -6.305091 -1.163239 -2.486645 H -5.894733 -0.218392 -1.061273 H -5.611919 0.365243 -2.532378 NMA-30water-NPT-pos-1_08354 FINAL SINGLE POINT ENERGY -248.223225438268 Magnitude (Debye) : 4.22937 C -1.876029 -1.283024 -1.755977 H -1.257975 -1.405823 -0.833990 H -1.252397 -0.606653 -2.317492 H -1.838029 -2.260019 -2.237719 C -3.168013 -0.705515 -1.412254 O -3.291583 0.234230 -0.611995 N -4.222848 -1.242853 -1.985383 H -4.264245 -1.946203 -2.698731 C -5.532897 -0.572178 -2.015554 H -6.300155 -1.172288 -2.480621 H -5.931560 -0.241253 -1.053110 H -5.631589 0.357336 -2.535307 NMA-30water-NPT-pos-1_08355 FINAL SINGLE POINT ENERGY -248.225131592283 Magnitude (Debye) : 4.17658 C -1.872488 -1.282765 -1.749048 H -1.268800 -1.390079 -0.812000 H -1.249073 -0.608620 -2.324209 H -1.837175 -2.270818 -2.240357 C -3.175518 -0.704588 -1.412561 O -3.287710 0.229273 -0.622728 N -4.220246 -1.244254 -1.991214 H -4.248837 -1.945736 -2.710648 C -5.534773 -0.577169 -2.008556 H -6.293804 -1.188282 -2.474138 H -5.964192 -0.270764 -1.040093 H -5.643198 0.353200 -2.545256 NMA-30water-NPT-pos-1_08356 FINAL SINGLE POINT ENERGY -248.227547389446 Magnitude (Debye) : 4.12520 C -1.867097 -1.283561 -1.741276 H -1.285887 -1.374015 -0.794750 H -1.247231 -0.610607 -2.332510 H -1.840770 -2.276723 -2.242101 C -3.183039 -0.703639 -1.413063 O -3.283657 0.224819 -0.632951 N -4.219510 -1.245534 -1.997525 H -4.224862 -1.945900 -2.724070 C -5.537547 -0.581857 -2.000788 H -6.286118 -1.211088 -2.467828 H -5.990119 -0.306523 -1.025102 H -5.646774 0.350240 -2.559161 NMA-30water-NPT-pos-1_08357 FINAL SINGLE POINT ENERGY -248.229985515724 Magnitude (Debye) : 4.07993 C -1.860135 -1.285398 -1.732955 H -1.307815 -1.358455 -0.782195 H -1.247660 -0.613822 -2.340763 H -1.848065 -2.275980 -2.241034 C -3.190158 -0.703075 -1.414133 O -3.279543 0.221213 -0.642345 N -4.220703 -1.246789 -2.004353 H -4.193554 -1.945257 -2.737650 C -5.541383 -0.586247 -1.992474 H -6.276708 -1.239512 -2.461902 H -6.007397 -0.347465 -1.010598 H -5.642898 0.345203 -2.573355 NMA-30water-NPT-pos-1_08358 FINAL SINGLE POINT ENERGY -248.231960062736 Magnitude (Debye) : 4.04566 C -1.852045 -1.288119 -1.724426 H -1.331985 -1.344349 -0.772540 H -1.250673 -0.619071 -2.347567 H -1.858092 -2.268799 -2.236208 C -3.196512 -0.703262 -1.416106 O -3.275470 0.218756 -0.650630 N -4.223747 -1.248109 -2.011690 H -4.156639 -1.942366 -2.750154 C -5.546357 -0.590506 -1.983927 H -6.264979 -1.271517 -2.456228 H -6.014985 -0.391950 -0.998007 H -5.632719 0.335511 -2.584500 NMA-30water-NPT-pos-1_08359 FINAL SINGLE POINT ENERGY -248.233000941511 Magnitude (Debye) : 4.02623 C -1.843383 -1.291469 -1.716020 H -1.355159 -1.332598 -0.762700 H -1.255935 -0.626517 -2.352002 H -1.869779 -2.257334 -2.227696 C -3.201824 -0.704464 -1.419226 O -3.271521 0.217665 -0.657594 N -4.228429 -1.249553 -2.019463 H -4.116261 -1.936204 -2.760836 C -5.552430 -0.594967 -1.975503 H -6.250544 -1.304653 -2.450529 H -6.012882 -0.437966 -0.987454 H -5.617883 0.320075 -2.590229 NMA-30water-NPT-pos-1_08360 FINAL SINGLE POINT ENERGY -248.232759449498 Magnitude (Debye) : 4.02287 C -1.834729 -1.295140 -1.707969 H -1.374293 -1.323893 -0.749429 H -1.262458 -0.635620 -2.353762 H -1.882093 -2.245346 -2.216483 C -3.205919 -0.706795 -1.423602 O -3.267760 0.218037 -0.663129 N -4.234418 -1.251141 -2.027536 H -4.074849 -1.926411 -2.769635 C -5.559433 -0.600089 -1.967545 H -6.233579 -1.336528 -2.444600 H -6.002072 -0.483395 -0.977802 H -5.600382 0.299633 -2.589505 NMA-30water-NPT-pos-1_08361 FINAL SINGLE POINT ENERGY -248.231272268812 Magnitude (Debye) : 4.03371 C -1.826591 -1.298832 -1.700307 H -1.387442 -1.318631 -0.730933 H -1.268748 -0.645269 -2.353130 H -1.894138 -2.237360 -2.204084 C -3.208715 -0.710189 -1.429175 O -3.264232 0.219828 -0.667249 N -4.241291 -1.252857 -2.035722 H -4.034940 -1.913321 -2.777137 C -5.567097 -0.606398 -1.960324 H -6.215002 -1.365212 -2.438444 H -5.984236 -0.526290 -0.967026 H -5.582349 0.276730 -2.582708 NMA-30water-NPT-pos-1_08362 FINAL SINGLE POINT ENERGY -248.228949387177 Magnitude (Debye) : 4.05449 C -1.819333 -1.302340 -1.692853 H -1.394231 -1.316930 -0.708026 H -1.273091 -0.654117 -2.350779 H -1.905158 -2.237244 -2.191845 C -3.210218 -0.714400 -1.435720 O -3.260964 0.222860 -0.670087 N -4.248569 -1.254665 -2.043817 H -3.998972 -1.897812 -2.784372 C -5.575098 -0.614403 -1.953981 H -6.196467 -1.389500 -2.432336 H -5.961296 -0.565090 -0.952995 H -5.565840 0.255270 -2.571405 NMA-30water-NPT-pos-1_08363 FINAL SINGLE POINT ENERGY -248.226461046728 Magnitude (Debye) : 4.08009 C -1.813182 -1.305643 -1.685323 H -1.395615 -1.318700 -0.683884 H -1.273957 -0.661063 -2.347425 H -1.914409 -2.246621 -2.180166 C -3.210506 -0.719044 -1.442880 O -3.257977 0.226846 -0.671872 N -4.255762 -1.256528 -2.051626 H -3.969120 -1.881041 -2.792527 C -5.583130 -0.624503 -1.948496 H -6.180213 -1.409036 -2.426803 H -5.934930 -0.598729 -0.934499 H -5.552656 0.239497 -2.557649 NMA-30water-NPT-pos-1_08364 FINAL SINGLE POINT ENERGY -248.224403891044 Magnitude (Debye) : 4.10630 C -1.808259 -1.308916 -1.677507 H -1.393176 -1.323685 -0.662609 H -1.270401 -0.665731 -2.343420 H -1.921032 -2.264144 -2.168226 C -3.209715 -0.723665 -1.450229 O -3.255291 0.231436 -0.672897 N -4.262407 -1.258425 -2.058996 H -3.947205 -1.864181 -2.802669 C -5.590945 -0.636876 -1.943716 H -6.168773 -1.424251 -2.422534 H -5.906308 -0.626606 -0.912039 H -5.544290 0.232449 -2.542902 NMA-30water-NPT-pos-1_08365 FINAL SINGLE POINT ENERGY -248.223155738665 Magnitude (Debye) : 4.13019 C -1.804612 -1.312447 -1.669367 H -1.388481 -1.331474 -0.647681 H -1.262306 -0.668710 -2.338490 H -1.924089 -2.286202 -2.154454 C -3.208017 -0.727801 -1.457326 O -3.252921 0.236264 -0.673475 N -4.268103 -1.260345 -2.065830 H -3.934594 -1.848214 -2.815555 C -5.598344 -0.651400 -1.939429 H -6.164559 -1.436102 -2.420191 H -5.876195 -0.648510 -0.887845 H -5.541964 0.234592 -2.527127 NMA-30water-NPT-pos-1_08366 FINAL SINGLE POINT ENERGY -248.222968860034 Magnitude (Debye) : 4.15015 C -1.802222 -1.316516 -1.661037 H -1.382702 -1.341517 -0.640958 H -1.250335 -0.671391 -2.331806 H -1.922783 -2.308457 -2.137356 C -3.205591 -0.731038 -1.463767 O -3.250871 0.240979 -0.673905 N -4.272520 -1.262287 -2.072079 H -3.932107 -1.833839 -2.831536 C -5.605144 -0.667683 -1.935443 H -6.169347 -1.445610 -2.420145 H -5.845272 -0.664580 -0.865104 H -5.546652 0.243577 -2.508797 NMA-30water-NPT-pos-1_08367 FINAL SINGLE POINT ENERGY -248.223945748177 Magnitude (Debye) : 4.16495 C -1.801023 -1.321306 -1.652758 H -1.376445 -1.353170 -0.642277 H -1.235643 -0.675492 -2.322353 H -1.916694 -2.327238 -2.116139 C -3.202602 -0.733052 -1.469217 O -3.249132 0.245280 -0.674447 N -4.275420 -1.264246 -2.077736 H -3.939949 -1.821448 -2.850546 C -5.611178 -0.685191 -1.931618 H -6.183814 -1.453350 -2.422195 H -5.814424 -0.675304 -0.846889 H -5.558968 0.255303 -2.485827 NMA-30water-NPT-pos-1_08368 FINAL SINGLE POINT ENERGY -248.226018169715 Magnitude (Debye) : 4.17263 C -1.800924 -1.326882 -1.644819 H -1.369728 -1.365745 -0.649482 H -1.219511 -0.682501 -2.309395 H -1.905914 -2.340379 -2.090990 C -3.199204 -0.733635 -1.473439 O -3.247685 0.248928 -0.675303 N -4.276671 -1.266215 -2.082836 H -3.957700 -1.811154 -2.872123 C -5.616336 -0.703406 -1.927876 H -6.207274 -1.459133 -2.425406 H -5.784844 -0.681521 -0.835273 H -5.579010 0.265439 -2.456644 NMA-30water-NPT-pos-1_08369 FINAL SINGLE POINT ENERGY -248.228659644859 Magnitude (Debye) : 4.16997 C -1.801838 -1.333190 -1.637495 H -1.362092 -1.378561 -0.658868 H -1.203025 -0.693267 -2.292820 H -1.891072 -2.347592 -2.063079 C -3.195532 -0.732705 -1.476308 O -3.246512 0.251761 -0.676612 N -4.276247 -1.268184 -2.087445 H -3.984361 -1.802837 -2.895419 C -5.620590 -0.721917 -1.924191 H -6.237757 -1.462124 -2.428212 H -5.757962 -0.684381 -0.830797 H -5.606268 0.270603 -2.420837 NMA-30water-NPT-pos-1_08370 FINAL SINGLE POINT ENERGY -248.230955472058 Magnitude (Debye) : 4.15267 C -1.803674 -1.340072 -1.630967 H -1.352939 -1.390963 -0.666165 H -1.186876 -0.707798 -2.273281 H -1.873262 -2.350515 -2.034398 C -3.191708 -0.730304 -1.477806 O -3.245601 0.253692 -0.678453 N -4.274224 -1.270139 -2.091666 H -4.018434 -1.796184 -2.919228 C -5.623996 -0.740441 -1.920579 H -6.272408 -1.461323 -2.428760 H -5.735273 -0.685265 -0.832312 H -5.639660 0.268999 -2.379305 NMA-30water-NPT-pos-1_08371 FINAL SINGLE POINT ENERGY -248.232115096418 Magnitude (Debye) : 4.11751 C -1.806320 -1.347292 -1.625241 H -1.342096 -1.402299 -0.667962 H -1.171294 -0.725306 -2.252105 H -1.853877 -2.352356 -2.007422 C -3.187834 -0.726585 -1.478016 O -3.244948 0.254704 -0.680846 N -4.270762 -1.272060 -2.095623 H -4.058006 -1.790761 -2.942079 C -5.626667 -0.758801 -1.917060 H -6.308082 -1.456152 -2.425361 H -5.718133 -0.685707 -0.837166 H -5.677665 0.260621 -2.334093 NMA-30water-NPT-pos-1_08372 FINAL SINGLE POINT ENERGY -248.231752607299 Magnitude (Debye) : 4.06315 C -1.809608 -1.354605 -1.620110 H -1.330361 -1.411919 -0.662979 H -1.156119 -0.744438 -2.231036 H -1.834388 -2.356932 -1.984569 C -3.183998 -0.721803 -1.477106 O -3.244563 0.254846 -0.683764 N -4.266094 -1.273924 -2.099452 H -4.100826 -1.786108 -2.962421 C -5.628738 -0.776888 -1.913627 H -6.341928 -1.446890 -2.416892 H -5.707558 -0.687304 -0.841808 H -5.718533 0.247105 -2.288027 NMA-30water-NPT-pos-1_08373 FINAL SINGLE POINT ENERGY -248.229922670310 Magnitude (Debye) : 3.99167 C -1.813304 -1.361851 -1.615222 H -1.319614 -1.419227 -0.652348 H -1.141031 -0.763676 -2.211835 H -1.816145 -2.367093 -1.967522 C -3.180274 -0.716289 -1.475318 O -3.244469 0.254226 -0.687134 N -4.260519 -1.275699 -2.103280 H -4.144400 -1.781863 -2.978893 C -5.630345 -0.794613 -1.910189 H -6.371864 -1.434857 -2.403050 H -5.704077 -0.691660 -0.842808 H -5.760483 0.231180 -2.244199 NMA-30water-NPT-pos-1_08374 FINAL SINGLE POINT ENERGY -248.227054086707 Magnitude (Debye) : 3.90853 C -1.817122 -1.369042 -1.610224 H -1.312318 -1.423808 -0.638759 H -1.125908 -0.781788 -2.195858 H -1.800299 -2.383228 -1.956723 C -3.176724 -0.710443 -1.472952 O -3.244700 0.253004 -0.690844 N -4.254380 -1.277337 -2.107196 H -4.186130 -1.777872 -2.990619 C -5.631595 -0.811837 -1.906533 H -6.396833 -1.422339 -2.384427 H -5.707629 -0.700318 -0.838023 H -5.801807 0.215691 -2.205351 NMA-30water-NPT-pos-1_08375 FINAL SINGLE POINT ENERGY -248.223509931987 Magnitude (Debye) : 3.82177 C -1.820749 -1.376339 -1.604885 H -1.310770 -1.425537 -0.625174 H -1.111127 -0.798154 -2.183747 H -1.787842 -2.402984 -1.951377 C -3.173380 -0.704702 -1.470343 O -3.245285 0.251384 -0.694748 N -4.248025 -1.278773 -2.111221 H -4.223476 -1.774263 -2.997432 C -5.632544 -0.828318 -1.902307 H -6.416796 -1.412279 -2.362402 H -5.717534 -0.714654 -0.827338 H -5.840813 0.202507 -2.173362 NMA-30water-NPT-pos-1_08376 FINAL SINGLE POINT ENERGY -248.219867894714 Magnitude (Debye) : 3.74083 C -1.823879 -1.383951 -1.599141 H -1.316474 -1.424620 -0.613811 H -1.097652 -0.812825 -2.175377 H -1.779635 -2.422413 -1.949935 C -3.170240 -0.699520 -1.467841 O -3.246241 0.249596 -0.698667 N -4.241774 -1.279919 -2.115296 H -4.254117 -1.771455 -2.999960 C -5.633216 -0.843704 -1.897080 H -6.432419 -1.407767 -2.338843 H -5.732560 -0.735693 -0.812548 H -5.875750 0.191873 -2.149038 NMA-30water-NPT-pos-1_08377 FINAL SINGLE POINT ENERGY -248.216976529907 Magnitude (Debye) : 3.67532 C -1.826269 -1.392024 -1.593079 H -1.329820 -1.421568 -0.605598 H -1.086817 -0.826300 -2.170055 H -1.776366 -2.437639 -1.950691 C -3.167280 -0.695342 -1.465790 O -3.247572 0.247884 -0.702411 N -4.235907 -1.280678 -2.119291 H -4.276151 -1.770105 -2.999497 C -5.633651 -0.857627 -1.890438 H -6.444462 -1.411392 -2.315664 H -5.751075 -0.763892 -0.796502 H -5.904863 0.182590 -2.132241 NMA-30water-NPT-pos-1_08378 FINAL SINGLE POINT ENERGY -248.215653821903 Magnitude (Debye) : 3.63380 C -1.827797 -1.400581 -1.586894 H -1.350029 -1.417111 -0.599995 H -1.079923 -0.839183 -2.166846 H -1.778465 -2.446099 -1.952216 C -3.164472 -0.692563 -1.464504 O -3.249279 0.246470 -0.705795 N -4.230655 -1.280951 -2.123036 H -4.288264 -1.770977 -2.997667 C -5.633946 -0.869821 -1.882097 H -6.453064 -1.424650 -2.294393 H -5.771254 -0.799005 -0.782053 H -5.926625 0.172775 -2.122194 NMA-30water-NPT-pos-1_08379 FINAL SINGLE POINT ENERGY -248.216271064016 Magnitude (Debye) : 3.62245 C -1.828486 -1.409502 -1.580847 H -1.375320 -1.412098 -0.595127 H -1.077826 -0.851890 -2.164876 H -1.786063 -2.447157 -1.953583 C -3.161795 -0.691492 -1.464231 O -3.251358 0.245532 -0.708669 N -4.226197 -1.280658 -2.126360 H -4.289787 -1.774728 -2.995909 C -5.634270 -0.880221 -1.871963 H -6.457328 -1.447622 -2.275944 H -5.791299 -0.840082 -0.771235 H -5.940044 0.160702 -2.117775 NMA-30water-NPT-pos-1_08380 FINAL SINGLE POINT ENERGY -248.218536538475 Magnitude (Debye) : 3.64390 C -1.828496 -1.418549 -1.575197 H -1.403310 -1.407380 -0.588336 H -1.080668 -0.864463 -2.163521 H -1.798997 -2.442243 -1.954465 C -3.159257 -0.692306 -1.465120 O -3.253800 0.245171 -0.710941 N -4.222662 -1.279756 -2.129137 H -4.280675 -1.781674 -2.994952 C -5.634812 -0.888991 -1.860149 H -6.455498 -1.479059 -2.260685 H -5.809624 -0.885590 -0.764811 H -5.944885 0.145401 -2.117741 NMA-30water-NPT-pos-1_08381 FINAL SINGLE POINT ENERGY -248.221680827133 Magnitude (Debye) : 3.69656 C -1.828078 -1.427390 -1.570119 H -1.431622 -1.403732 -0.577200 H -1.087782 -0.876537 -2.162497 H -1.816862 -2.434588 -1.955128 C -3.156898 -0.695020 -1.467192 O -3.256591 0.245387 -0.712600 N -4.220128 -1.278252 -2.131309 H -4.261455 -1.791617 -2.994484 C -5.635718 -0.896504 -1.846939 H -6.445599 -1.516771 -2.248681 H -5.825006 -0.933616 -0.762158 H -5.941793 0.126982 -2.120901 NMA-30water-NPT-pos-1_08382 FINAL SINGLE POINT ENERGY -248.224804936150 Magnitude (Debye) : 3.77483 C -1.827511 -1.435666 -1.565625 H -1.458492 -1.401835 -0.560785 H -1.097779 -0.887417 -2.161849 H -1.839101 -2.428437 -1.956237 C -3.154795 -0.699480 -1.470331 O -3.259713 0.246087 -0.713714 N -4.218623 -1.276205 -2.132891 H -4.233208 -1.803845 -2.993205 C -5.637036 -0.903279 -1.832744 H -6.426171 -1.558123 -2.239939 H -5.836671 -0.982101 -0.761457 H -5.932252 0.106677 -2.126237 NMA-30water-NPT-pos-1_08383 FINAL SINGLE POINT ENERGY -248.227241904970 Magnitude (Debye) : 3.87001 C -1.827044 -1.443087 -1.561547 H -1.483030 -1.402292 -0.540371 H -1.108820 -0.896292 -2.161835 H -1.865057 -2.427618 -1.958408 C -3.153048 -0.705385 -1.474297 O -3.263141 0.247092 -0.714425 N -4.218111 -1.273716 -2.133948 H -4.197550 -1.817332 -2.989252 C -5.638686 -0.909905 -1.818030 H -6.396751 -1.600488 -2.234533 H -5.844281 -1.029048 -0.760212 H -5.918388 0.086570 -2.132955 NMA-30water-NPT-pos-1_08384 FINAL SINGLE POINT ENERGY -248.228616763904 Magnitude (Debye) : 3.97168 C -1.826883 -1.449535 -1.557634 H -1.505007 -1.405622 -0.519074 H -1.119040 -0.902533 -2.162709 H -1.893920 -2.433866 -1.961626 C -3.151758 -0.712318 -1.478753 O -3.266836 0.248173 -0.714914 N -4.218478 -1.270899 -2.134542 H -4.156570 -1.831032 -2.980806 C -5.640461 -0.916941 -1.803238 H -6.358042 -1.641585 -2.232619 H -5.847818 -1.072653 -0.756030 H -5.902607 0.068949 -2.140406 NMA-30water-NPT-pos-1_08385 FINAL SINGLE POINT ENERGY -248.228738642837 Magnitude (Debye) : 4.06941 C -1.827189 -1.455111 -1.553689 H -1.524430 -1.412187 -0.500629 H -1.127019 -0.906003 -2.164459 H -1.924574 -2.445978 -1.964933 C -3.151002 -0.719805 -1.483303 O -3.270738 0.249088 -0.715375 N -4.219526 -1.267858 -2.134701 H -4.112700 -1.844198 -2.966648 C -5.642074 -0.924816 -1.788733 H -6.311845 -1.679682 -2.234371 H -5.847427 -1.111339 -0.747437 H -5.887168 0.055384 -2.147869 NMA-30water-NPT-pos-1_08386 FINAL SINGLE POINT ENERGY -248.227586763009 Magnitude (Debye) : 4.15471 C -1.828095 -1.460068 -1.549668 H -1.541200 -1.422105 -0.488104 H -1.132120 -0.907240 -2.166618 H -1.955517 -2.460495 -1.966717 C -3.150833 -0.727358 -1.487535 O -3.274778 0.249612 -0.715985 N -4.220998 -1.264664 -2.134400 H -4.068518 -1.856629 -2.946497 C -5.643214 -0.933767 -1.774779 H -6.260830 -1.713686 -2.239884 H -5.843306 -1.143732 -0.734368 H -5.873874 0.045975 -2.154299 NMA-30water-NPT-pos-1_08387 FINAL SINGLE POINT ENERGY -248.225339759692 Magnitude (Debye) : 4.22255 C -1.829709 -1.464685 -1.545690 H -1.554986 -1.435220 -0.483061 H -1.134539 -0.907387 -2.168275 H -1.984996 -2.473345 -1.965376 C -3.151280 -0.734524 -1.491069 O -3.278890 0.249566 -0.716883 N -4.222610 -1.261354 -2.133578 H -4.026548 -1.868767 -2.921043 C -5.643609 -0.943838 -1.761568 H -6.208186 -1.743088 -2.249062 H -5.835699 -1.168699 -0.718094 H -5.863984 0.039268 -2.158275 NMA-30water-NPT-pos-1_08388 FINAL SINGLE POINT ENERGY -248.222595422950 Magnitude (Debye) : 4.27167 C -1.832120 -1.469168 -1.542003 H -1.565218 -1.451123 -0.485200 H -1.135049 -0.907891 -2.168321 H -2.011296 -2.481331 -1.959905 C -3.152350 -0.740912 -1.493578 O -3.283019 0.248835 -0.718160 N -4.224088 -1.257938 -2.132155 H -3.989087 -1.881606 -2.891695 C -5.643051 -0.954934 -1.749248 H -6.157231 -1.767774 -2.261491 H -5.824948 -1.185482 -0.700663 H -5.858294 0.032892 -2.158227 NMA-30water-NPT-pos-1_08389 FINAL SINGLE POINT ENERGY -248.220099935989 Magnitude (Debye) : 4.30311 C -1.835396 -1.473609 -1.538916 H -1.571175 -1.469211 -0.492453 H -1.134613 -0.910120 -2.165805 H -2.033050 -2.482991 -1.950201 C -3.154029 -0.746207 -1.494802 O -3.287124 0.247367 -0.719858 N -4.225189 -1.254415 -2.130078 H -3.958099 -1.896401 -2.860126 C -5.641402 -0.966915 -1.737959 H -6.111038 -1.787778 -2.276331 H -5.811551 -1.193867 -0.684184 H -5.857273 0.024505 -2.152836 NMA-30water-NPT-pos-1_08390 FINAL SINGLE POINT ENERGY -248.218502997619 Magnitude (Debye) : 4.31850 C -1.839589 -1.477977 -1.536726 H -1.572132 -1.488756 -0.501552 H -1.134012 -0.915019 -2.160247 H -2.049469 -2.478900 -1.937133 C -3.156278 -0.750184 -1.494555 O -3.291183 0.245179 -0.721969 N -4.225719 -1.250805 -2.127351 H -3.935186 -1.914288 -2.827768 C -5.638600 -0.979651 -1.727846 H -6.072190 -1.803121 -2.292299 H -5.796178 -1.194286 -0.670217 H -5.861164 0.012559 -2.141387 NMA-30water-NPT-pos-1_08391 FINAL SINGLE POINT ENERGY -248.218225737395 Magnitude (Debye) : 4.31909 C -1.844725 -1.482133 -1.535617 H -1.567609 -1.508965 -0.509117 H -1.133607 -0.922919 -2.151827 H -2.060467 -2.471609 -1.922455 C -3.159029 -0.752716 -1.492732 O -3.295198 0.242353 -0.724444 N -4.225555 -1.247171 -2.124057 H -3.921607 -1.935923 -2.795495 C -5.634653 -0.993056 -1.719063 H -6.042665 -1.813814 -2.307778 H -5.779627 -1.187821 -0.659409 H -5.870041 -0.003299 -2.123957 NMA-30water-NPT-pos-1_08392 FINAL SINGLE POINT ENERGY -248.219263708626 Magnitude (Debye) : 4.30521 C -1.850782 -1.485866 -1.535565 H -1.557680 -1.528993 -0.513034 H -1.133248 -0.933483 -2.141400 H -2.066639 -2.465136 -1.908510 C -3.162175 -0.753785 -1.489305 O -3.299188 0.239034 -0.727194 N -4.224647 -1.243631 -2.120358 H -3.918237 -1.961275 -2.763544 C -5.629620 -1.007075 -1.711749 H -6.023807 -1.820009 -2.321047 H -5.762750 -1.176097 -0.651419 H -5.883833 -0.022192 -2.101424 NMA-30water-NPT-pos-1_08393 FINAL SINGLE POINT ENERGY -248.221397739603 Magnitude (Debye) : 4.27674 C -1.857675 -1.488970 -1.536310 H -1.543211 -1.547918 -0.513381 H -1.132355 -0.945821 -2.130341 H -2.069003 -2.463789 -1.897684 C -3.165564 -0.753490 -1.484328 O -3.303184 0.235425 -0.730088 N -4.223020 -1.240351 -2.116464 H -3.925415 -1.989645 -2.731669 C -5.623584 -1.021653 -1.705993 H -6.016322 -1.822186 -2.330554 H -5.746339 -1.161083 -0.645132 H -5.902301 -0.042307 -2.075297 NMA-30water-NPT-pos-1_08394 FINAL SINGLE POINT ENERGY -248.224263019406 Magnitude (Debye) : 4.23418 C -1.865266 -1.491362 -1.537447 H -1.525834 -1.564763 -0.512251 H -1.130177 -0.958752 -2.120248 H -2.068560 -2.470368 -1.891658 C -3.168998 -0.752057 -1.477942 O -3.307208 0.231786 -0.732954 N -4.220766 -1.237522 -2.112604 H -3.942768 -2.019860 -2.699406 C -5.616646 -1.036682 -1.701796 H -6.020275 -1.821257 -2.335134 H -5.731017 -1.144858 -0.639165 H -5.924954 -0.061525 -2.047392 NMA-30water-NPT-pos-1_08395 FINAL SINGLE POINT ENERGY -248.227190096246 Magnitude (Debye) : 4.18001 C -1.873378 -1.493175 -1.538593 H -1.507615 -1.578599 -0.512607 H -1.126213 -0.971166 -2.112555 H -2.065914 -2.484633 -1.890846 C -3.172255 -0.749835 -1.470375 O -3.311284 0.228432 -0.735580 N -4.218047 -1.235344 -2.108998 H -3.969118 -2.050543 -2.666344 C -5.608944 -1.051955 -1.699045 H -6.035117 -1.818521 -2.334108 H -5.717163 -1.129412 -0.632509 H -5.950899 -0.078245 -2.019454 NMA-30water-NPT-pos-1_08396 FINAL SINGLE POINT ENERGY -248.229250919585 Magnitude (Debye) : 4.11965 C -1.881805 -1.494731 -1.539526 H -1.490585 -1.588714 -0.516974 H -1.120645 -0.982362 -2.108172 H -2.061269 -2.503250 -1.894426 C -3.175125 -0.747283 -1.461944 O -3.315435 0.225717 -0.737723 N -4.215084 -1.234003 -2.105845 H -4.002540 -2.080398 -2.632317 C -5.600697 -1.067138 -1.697514 H -6.059703 -1.815446 -2.327224 H -5.704891 -1.116518 -0.625003 H -5.978688 -0.092053 -1.992862 NMA-30water-NPT-pos-1_08397 FINAL SINGLE POINT ENERGY -248.229738368719 Magnitude (Debye) : 4.06093 C -1.890293 -1.496415 -1.540224 H -1.476320 -1.594743 -0.526559 H -1.114545 -0.992173 -2.107330 H -2.054748 -2.521309 -1.900897 C -3.177442 -0.744921 -1.453026 O -3.319686 0.224008 -0.739133 N -4.212136 -1.233662 -2.103315 H -4.040515 -2.108411 -2.597489 C -5.592232 -1.081802 -1.696894 H -6.092279 -1.813340 -2.314458 H -5.694082 -1.107677 -0.617383 H -6.006298 -0.103818 -1.968583 NMA-30water-NPT-pos-1_08398 FINAL SINGLE POINT ENERGY -248.228615193991 Magnitude (Debye) : 4.01279 C -1.898557 -1.498532 -1.540837 H -1.465664 -1.596722 -0.540894 H -1.109694 -1.000823 -2.109690 H -2.046713 -2.534219 -1.908725 C -3.179112 -0.743265 -1.444014 O -3.324062 0.223636 -0.739581 N -4.209465 -1.234459 -2.101540 H -4.080153 -2.133940 -2.562340 C -5.583983 -1.095498 -1.696844 H -6.130449 -1.813038 -2.295805 H -5.684451 -1.104065 -0.610893 H -6.031359 -0.115151 -1.947298 NMA-30water-NPT-pos-1_08399 FINAL SINGLE POINT ENERGY -248.226470613830 Magnitude (Debye) : 3.98238 C -1.906315 -1.501233 -1.541622 H -1.458612 -1.595057 -0.557925 H -1.108096 -1.008631 -2.114647 H -2.037877 -2.539033 -1.916766 C -3.180130 -0.742741 -1.435259 O -3.328579 0.224844 -0.738900 N -4.207302 -1.236499 -2.100621 H -4.118468 -2.156753 -2.527571 C -5.576462 -1.107842 -1.697043 H -6.171226 -1.814782 -2.271215 H -5.675640 -1.106475 -0.606704 H -6.051569 -0.127600 -1.929562 NMA-30water-NPT-pos-1_08400 FINAL SINGLE POINT ENERGY -248.224064136801 Magnitude (Debye) : 3.97296 C -1.913340 -1.504500 -1.542868 H -1.454391 -1.590412 -0.574494 H -1.111425 -1.015717 -2.121644 H -2.029271 -2.535047 -1.924468 C -3.180588 -0.743610 -1.427020 O -3.333245 0.227737 -0.737021 N -4.205832 -1.239861 -2.100621 H -4.152608 -2.176979 -2.493991 C -5.570210 -1.118575 -1.697220 H -6.211263 -1.818385 -2.240756 H -5.667295 -1.115237 -0.605419 H -6.065113 -0.142005 -1.915881 NMA-30water-NPT-pos-1_08401 FINAL SINGLE POINT ENERGY -248.222027081658 Magnitude (Debye) : 3.98359 C -1.919477 -1.508155 -1.544800 H -1.451790 -1.583548 -0.587247 H -1.120619 -1.021826 -2.130373 H -2.022116 -2.523939 -1.931939 C -3.180674 -0.745925 -1.419429 O -3.338050 0.232249 -0.733991 N -4.205173 -1.244591 -2.101564 H -4.180057 -2.195027 -2.462436 C -5.565720 -1.127575 -1.697166 H -6.247275 -1.823540 -2.204915 H -5.659124 -1.130158 -0.606810 H -6.070977 -0.158156 -1.906698 NMA-30water-NPT-pos-1_08402 FINAL SINGLE POINT ENERGY -248.220685956847 Magnitude (Debye) : 4.00982 C -1.924627 -1.511889 -1.547480 H -1.449697 -1.575157 -0.593827 H -1.135683 -1.026298 -2.140849 H -2.017660 -2.509471 -1.939888 C -3.180636 -0.749527 -1.412489 O -3.342959 0.238149 -0.729972 N -4.205361 -1.250697 -2.103423 H -4.198789 -2.211486 -2.433694 C -5.563339 -1.134853 -1.696719 H -6.276520 -1.830124 -2.164826 H -5.650911 -1.150490 -0.609828 H -6.069088 -0.174737 -1.902348 NMA-30water-NPT-pos-1_08403 FINAL SINGLE POINT ENERGY -248.220114406689 Magnitude (Debye) : 4.04585 C -1.928721 -1.515322 -1.550745 H -1.447617 -1.565780 -0.593862 H -1.155732 -1.028155 -2.153367 H -2.016981 -2.496618 -1.949382 C -3.180759 -0.754094 -1.406102 O -3.347907 0.245074 -0.725205 N -4.206349 -1.258140 -2.106115 H -4.207395 -2.227007 -2.408456 C -5.563204 -1.140527 -1.695746 H -6.297197 -1.838350 -2.122329 H -5.642502 -1.174953 -0.612864 H -6.060311 -0.189508 -1.903011 NMA-30water-NPT-pos-1_08404 FINAL SINGLE POINT ENERGY -248.220386195851 Magnitude (Debye) : 4.08581 C -1.931708 -1.518108 -1.554257 H -1.445813 -1.555852 -0.589122 H -1.179250 -1.026318 -2.168372 H -2.020780 -2.489904 -1.961295 C -3.181338 -0.759208 -1.400114 O -3.352812 0.252585 -0.719979 N -4.208024 -1.266840 -2.109493 H -4.205196 -2.242186 -2.387263 C -5.565219 -1.144797 -1.694126 H -6.308688 -1.848766 -2.079838 H -5.633797 -1.201801 -0.614235 H -6.046256 -0.199777 -1.908671 NMA-30water-NPT-pos-1_08405 FINAL SINGLE POINT ENERGY -248.221425859609 Magnitude (Debye) : 4.12418 C -1.933573 -1.520078 -1.557654 H -1.444977 -1.545799 -0.582734 H -1.204546 -1.019921 -2.186234 H -2.029199 -2.491399 -1.975595 C -3.182663 -0.764430 -1.394372 O -3.357586 0.260220 -0.714585 N -4.210236 -1.276682 -2.113367 H -4.192300 -2.257398 -2.370462 C -5.569102 -1.147898 -1.691743 H -6.311559 -1.862105 -2.040061 H -5.624747 -1.228925 -0.612747 H -6.028858 -0.203205 -1.919049 NMA-30water-NPT-pos-1_08406 FINAL SINGLE POINT ENERGY -248.222826401449 Magnitude (Debye) : 4.15575 C -1.934351 -1.521288 -1.560703 H -1.445705 -1.536099 -0.577991 H -1.230266 -1.008666 -2.206953 H -2.041725 -2.499688 -1.990957 C -3.184997 -0.769365 -1.388758 O -3.362157 0.267541 -0.709293 N -4.212814 -1.287532 -2.117505 H -4.169592 -2.272625 -2.358173 C -5.574470 -1.150028 -1.688490 H -6.307305 -1.879029 -2.005631 H -5.615372 -1.253991 -0.608113 H -6.009814 -0.198832 -1.933494 NMA-30water-NPT-pos-1_08407 FINAL SINGLE POINT ENERGY -248.223941947723 Magnitude (Debye) : 4.17601 C -1.934136 -1.521936 -1.563381 H -1.448075 -1.527261 -0.577359 H -1.255758 -0.993053 -2.229888 H -2.057260 -2.510718 -2.005131 C -3.188558 -0.773690 -1.383206 O -3.366469 0.274159 -0.704332 N -4.215584 -1.299252 -2.121656 H -4.138674 -2.287339 -2.350295 C -5.580914 -1.151315 -1.684304 H -6.297842 -1.899765 -1.978734 H -5.605802 -1.274636 -0.601004 H -5.990171 -0.187804 -1.950878 NMA-30water-NPT-pos-1_08408 FINAL SINGLE POINT ENERGY -248.224362662658 Magnitude (Debye) : 4.18201 C -1.933082 -1.522211 -1.565847 H -1.451454 -1.519756 -0.581918 H -1.281089 -0.974371 -2.253711 H -2.074343 -2.519743 -2.015771 C -3.193500 -0.777170 -1.377705 O -3.370487 0.279749 -0.699887 N -4.218375 -1.311698 -2.125563 H -4.101766 -2.300564 -2.346546 C -5.588070 -1.151819 -1.679198 H -6.284938 -1.923751 -1.960782 H -5.596334 -1.288720 -0.592733 H -5.970370 -0.173238 -1.969650 NMA-30water-NPT-pos-1_08409 FINAL SINGLE POINT ENERGY -248.224084879093 Magnitude (Debye) : 4.17301 C -1.931405 -1.522184 -1.568381 H -1.454524 -1.513950 -0.591228 H -1.306722 -0.954423 -2.276652 H -2.091429 -2.523023 -2.021169 C -3.199905 -0.779659 -1.372288 O -3.374210 0.284061 -0.696103 N -4.221028 -1.324719 -2.128977 H -4.061563 -2.311142 -2.346542 C -5.595634 -1.151616 -1.673296 H -6.269818 -1.949426 -1.952257 H -5.587452 -1.294586 -0.584748 H -5.950633 -0.159213 -1.988083 NMA-30water-NPT-pos-1_08410 FINAL SINGLE POINT ENERGY -248.223439196385 Magnitude (Debye) : 4.15025 C -1.929387 -1.521776 -1.571292 H -1.455477 -1.510029 -0.603548 H -1.333084 -0.935098 -2.296935 H -2.107145 -2.518750 -2.020628 C -3.207771 -0.781100 -1.367024 O -3.377662 0.286916 -0.693086 N -4.223404 -1.338140 -2.131664 H -4.020985 -2.318111 -2.349866 C -5.603348 -1.150850 -1.666819 H -6.253128 -1.974358 -1.952712 H -5.579796 -1.291270 -0.578160 H -5.931357 -0.149491 -2.004630 NMA-30water-NPT-pos-1_08411 FINAL SINGLE POINT ENERGY -248.222788837005 Magnitude (Debye) : 4.11621 C -1.927347 -1.520764 -1.574819 H -1.452380 -1.507964 -0.616464 H -1.360215 -0.917956 -2.313225 H -2.120498 -2.507372 -2.014573 C -3.217005 -0.781526 -1.362007 O -3.380889 0.288214 -0.690901 N -4.225380 -1.351739 -2.133398 H -3.982871 -2.321054 -2.356148 C -5.610966 -1.149758 -1.660069 H -6.235216 -1.995703 -1.960922 H -5.574057 -1.278590 -0.573421 H -5.913282 -0.146547 -2.018228 NMA-30water-NPT-pos-1_08412 FINAL SINGLE POINT ENERGY -248.222243439813 Magnitude (Debye) : 4.07398 C -1.925587 -1.518809 -1.579033 H -1.443700 -1.507491 -0.627842 H -1.387597 -0.903928 -2.324954 H -2.131018 -2.491550 -2.004481 C -3.227417 -0.781056 -1.357346 O -3.383947 0.287933 -0.689570 N -4.226855 -1.365241 -2.133961 H -3.949664 -2.320345 -2.365123 C -5.618213 -1.148642 -1.653386 H -6.216515 -2.010866 -1.975129 H -5.570867 -1.257127 -0.570225 H -5.897457 -0.151079 -2.028512 NMA-30water-NPT-pos-1_08413 FINAL SINGLE POINT ENERGY -248.221684892757 Magnitude (Debye) : 4.02731 C -1.924343 -1.515512 -1.583765 H -1.428827 -1.508148 -0.636811 H -1.414165 -0.893153 -2.332498 H -2.138789 -2.475680 -1.992626 C -3.238738 -0.779906 -1.353169 O -3.386904 0.286132 -0.689069 N -4.227766 -1.378319 -2.133139 H -3.923174 -2.317172 -2.376674 C -5.624790 -1.147828 -1.647105 H -6.197837 -2.018114 -1.993323 H -5.570709 -1.228113 -0.567645 H -5.885121 -0.161913 -2.035908 NMA-30water-NPT-pos-1_08414 FINAL SINGLE POINT ENERGY -248.221117010293 Magnitude (Debye) : 3.98072 C -1.923764 -1.510516 -1.588626 H -1.408334 -1.509327 -0.644177 H -1.438440 -0.884990 -2.337163 H -2.144270 -2.464662 -1.981482 C -3.250637 -0.778383 -1.349624 O -3.389840 0.282953 -0.689328 N -4.228101 -1.390621 -2.130735 H -3.904488 -2.313289 -2.390816 C -5.630388 -1.147621 -1.641506 H -6.180493 -2.017010 -2.013522 H -5.573880 -1.193248 -0.564525 H -5.877523 -0.176263 -2.041602 NMA-30water-NPT-pos-1_08415 FINAL SINGLE POINT ENERGY -248.220767929619 Magnitude (Debye) : 3.93963 C -1.923934 -1.503659 -1.593139 H -1.383806 -1.510337 -0.651999 H -1.458793 -0.878222 -2.340948 H -2.147841 -2.461888 -1.972868 C -3.262745 -0.776874 -1.346881 O -3.392847 0.278611 -0.690231 N -4.227911 -1.401818 -2.126579 H -3.894052 -2.310517 -2.407616 C -5.634716 -1.148249 -1.636772 H -6.166238 -2.008570 -2.034016 H -5.580502 -1.154497 -0.560050 H -5.875696 -0.190458 -2.047288 NMA-30water-NPT-pos-1_08416 FINAL SINGLE POINT ENERGY -248.220895752518 Magnitude (Debye) : 3.91033 C -1.924915 -1.495084 -1.596914 H -1.357347 -1.510465 -0.662636 H -1.473825 -0.871501 -2.346016 H -2.149325 -2.467425 -1.967264 C -3.274677 -0.775809 -1.345118 O -3.396025 0.273377 -0.691630 N -4.227305 -1.411652 -2.120546 H -3.891896 -2.310120 -2.427029 C -5.637538 -1.149777 -1.632978 H -6.157074 -1.995090 -2.053524 H -5.590554 -1.113931 -0.554263 H -5.880162 -0.201155 -2.054648 NMA-30water-NPT-pos-1_08417 FINAL SINGLE POINT ENERGY -248.221370106252 Magnitude (Debye) : 3.89961 C -1.926753 -1.485206 -1.599776 H -1.331036 -1.509026 -0.677828 H -1.482799 -0.863945 -2.353967 H -2.147940 -2.477897 -1.963893 C -3.286037 -0.775615 -1.344493 O -3.399472 0.267549 -0.693355 N -4.226438 -1.419987 -2.112583 H -3.897879 -2.312286 -2.448698 C -5.638715 -1.152046 -1.630122 H -6.154897 -1.979596 -2.071175 H -5.603885 -1.073643 -0.548233 H -5.890656 -0.206691 -2.064693 NMA-30water-NPT-pos-1_08418 FINAL SINGLE POINT ENERGY -248.221966289187 Magnitude (Debye) : 3.91357 C -1.929442 -1.474530 -1.601797 H -1.306504 -1.505405 -0.698155 H -1.485946 -0.855607 -2.365213 H -2.142741 -2.488188 -1.961448 C -3.296440 -0.776647 -1.345118 O -3.403285 0.261415 -0.695241 N -4.225512 -1.426833 -2.102729 H -3.911809 -2.315995 -2.471825 C -5.638246 -1.154687 -1.628206 H -6.161022 -1.964962 -2.086288 H -5.620195 -1.035674 -0.543740 H -5.906016 -0.207747 -2.077353 NMA-30water-NPT-pos-1_08419 FINAL SINGLE POINT ENERGY -248.222476443351 Magnitude (Debye) : 3.95583 C -1.932906 -1.463474 -1.603260 H -1.284691 -1.499075 -0.722877 H -1.484461 -0.847492 -2.378835 H -2.133129 -2.493540 -1.958831 C -3.305516 -0.779136 -1.347023 O -3.407548 0.255221 -0.697144 N -4.224783 -1.432337 -2.091120 H -3.933358 -2.319357 -2.495211 C -5.636306 -1.157246 -1.627294 H -6.175674 -1.953007 -2.098005 H -5.639008 -1.001913 -0.542638 H -5.924350 -0.206831 -2.091623 NMA-30water-NPT-pos-1_08420 FINAL SINGLE POINT ENERGY -248.222878057666 Magnitude (Debye) : 4.02554 C -1.936994 -1.452296 -1.604569 H -1.265797 -1.489603 -0.750083 H -1.480179 -0.841082 -2.393045 H -2.119136 -2.490923 -1.955525 C -3.312919 -0.783143 -1.350131 O -3.412327 0.249148 -0.698957 N -4.224548 -1.436743 -2.077977 H -3.961867 -2.320274 -2.517492 C -5.633227 -1.159328 -1.627535 H -6.197695 -1.944053 -2.105055 H -5.659656 -0.973937 -0.546208 H -5.943403 -0.207015 -2.106112 NMA-30water-NPT-pos-1_08421 FINAL SINGLE POINT ENERGY -248.223250201950 Magnitude (Debye) : 4.11677 C -1.941506 -1.441094 -1.606146 H -1.249424 -1.476636 -0.777102 H -1.475085 -0.837676 -2.405933 H -2.101434 -2.479612 -1.951669 C -3.318331 -0.788549 -1.354254 O -3.417658 0.243299 -0.700616 N -4.225140 -1.440344 -2.063578 H -3.996186 -2.317107 -2.537454 C -5.629446 -1.160687 -1.629120 H -6.224672 -1.937223 -2.105901 H -5.681322 -0.952848 -0.554723 H -5.960961 -0.210768 -2.119615 NMA-30water-NPT-pos-1_08422 FINAL SINGLE POINT ENERGY -248.223562945824 Magnitude (Debye) : 4.21936 C -1.946203 -1.429838 -1.608328 H -1.234958 -1.459880 -0.801139 H -1.470897 -0.837880 -2.416134 H -2.081204 -2.461260 -1.947991 C -3.321477 -0.795071 -1.359104 O -3.423546 0.237707 -0.702097 N -4.226900 -1.443439 -2.048228 H -4.034664 -2.309143 -2.554330 C -5.625439 -1.161225 -1.632228 H -6.253468 -1.931208 -2.099204 H -5.703129 -0.939154 -0.567307 H -5.975185 -0.219290 -2.131486 NMA-30water-NPT-pos-1_08423 FINAL SINGLE POINT ENERGY -248.223817144036 Magnitude (Debye) : 4.32077 C -1.950811 -1.418418 -1.611290 H -1.222078 -1.439099 -0.819970 H -1.468778 -0.841361 -2.423218 H -2.059895 -2.439555 -1.945626 C -3.322163 -0.802306 -1.364339 O -3.429973 0.232353 -0.703403 N -4.230142 -1.446307 -2.032234 H -4.075295 -2.296782 -2.567997 C -5.621667 -1.160953 -1.636963 H -6.280897 -1.925038 -2.084308 H -5.724242 -0.932727 -0.582084 H -5.984832 -0.232306 -2.141795 NMA-30water-NPT-pos-1_08424 FINAL SINGLE POINT ENERGY -248.223934426238 Magnitude (Debye) : 4.40925 C -1.955022 -1.406706 -1.615025 H -1.211182 -1.414161 -0.832467 H -1.469191 -0.846854 -2.427811 H -2.038921 -2.419321 -1.945787 C -3.320310 -0.809791 -1.369604 O -3.436899 0.227185 -0.704558 N -4.235111 -1.449192 -2.015876 H -4.115939 -2.281397 -2.579003 C -5.618525 -1.159954 -1.643295 H -6.304303 -1.918532 -2.061533 H -5.743942 -0.932845 -0.596610 H -5.989388 -0.248133 -2.151323 NMA-30water-NPT-pos-1_08425 FINAL SINGLE POINT ENERGY -248.224024809221 Magnitude (Debye) : 4.47559 C -1.958513 -1.394658 -1.619387 H -1.203442 -1.385130 -0.838699 H -1.471902 -0.852372 -2.431470 H -2.019360 -2.404898 -1.949252 C -3.315998 -0.817063 -1.374580 O -3.444269 0.222136 -0.705594 N -4.241934 -1.452298 -1.999396 H -4.154581 -2.264905 -2.588385 C -5.616325 -1.158338 -1.651028 H -6.321948 -1.912433 -2.032226 H -5.761643 -0.938317 -0.608544 H -5.989087 -0.263990 -2.161431 NMA-30water-NPT-pos-1_08426 FINAL SINGLE POINT ENERGY -248.224224980376 Magnitude (Debye) : 4.51419 C -1.960975 -1.382424 -1.624183 H -1.200454 -1.352351 -0.839653 H -1.476155 -0.855620 -2.436296 H -2.001800 -2.398326 -1.955842 C -3.309498 -0.823707 -1.379024 O -3.452010 0.217135 -0.706540 N -4.250573 -1.455809 -1.982998 H -4.189521 -2.249124 -2.597271 C -5.615293 -1.156195 -1.659780 H -6.333194 -1.908262 -1.998608 H -5.776835 -0.947630 -0.616382 H -5.984800 -0.276582 -2.173757 NMA-30water-NPT-pos-1_08427 FINAL SINGLE POINT ENERGY -248.224486577703 Magnitude (Debye) : 4.52306 C -1.962126 -1.370365 -1.629283 H -1.203663 -1.316475 -0.836767 H -1.481032 -0.854554 -2.444287 H -1.986397 -2.398490 -1.964277 C -3.301292 -0.829393 -1.382784 O -3.460040 0.212118 -0.707427 N -4.260821 -1.459907 -1.966865 H -4.219440 -2.235176 -2.606410 C -5.615611 -1.153561 -1.669026 H -6.338433 -1.907953 -1.963463 H -5.789047 -0.959068 -0.619941 H -5.977731 -0.283015 -2.189721 NMA-30water-NPT-pos-1_08428 FINAL SINGLE POINT ENERGY -248.224762398094 Magnitude (Debye) : 4.50309 C -1.961719 -1.358945 -1.634681 H -1.213849 -1.278399 -0.831489 H -1.485908 -0.847960 -2.456549 H -1.973049 -2.401909 -1.972573 C -3.292049 -0.833892 -1.385801 O -3.468268 0.207032 -0.708279 N -4.272304 -1.464777 -1.951177 H -4.243365 -2.223238 -2.615853 C -5.617456 -1.150375 -1.678198 H -6.338740 -1.913272 -1.929725 H -5.797861 -0.970772 -0.620317 H -5.968995 -0.281859 -2.209934 NMA-30water-NPT-pos-1_08429 FINAL SINGLE POINT ENERGY -248.224992471986 Magnitude (Debye) : 4.45864 C -1.959542 -1.348557 -1.640501 H -1.230827 -1.239142 -0.824971 H -1.490755 -0.835779 -2.472756 H -1.961501 -2.404431 -1.978709 C -3.282565 -0.837076 -1.388093 O -3.476597 0.201842 -0.709115 N -4.284517 -1.470590 -1.936103 H -4.260637 -2.212726 -2.624983 C -5.621029 -1.146495 -1.686796 H -6.335294 -1.925132 -1.900062 H -5.803029 -0.980793 -0.619373 H -5.959295 -0.273811 -2.233795 NMA-30water-NPT-pos-1_08430 FINAL SINGLE POINT ENERGY -248.225192867580 Magnitude (Debye) : 4.39512 C -1.955450 -1.339412 -1.646952 H -1.253394 -1.199715 -0.817919 H -1.496091 -0.819018 -2.491196 H -1.951381 -2.402724 -1.981155 C -3.273668 -0.838912 -1.389734 O -3.484915 0.196538 -0.709943 N -4.296866 -1.477464 -1.921784 H -4.270907 -2.202771 -2.632854 C -5.626534 -1.141760 -1.694468 H -6.328846 -1.943058 -1.876566 H -5.804612 -0.987212 -0.619062 H -5.948919 -0.261489 -2.259598 NMA-30water-NPT-pos-1_08431 FINAL SINGLE POINT ENERGY -248.225451745845 Magnitude (Debye) : 4.31804 C -1.949408 -1.331495 -1.654245 H -1.279535 -1.161020 -0.810599 H -1.502627 -0.799319 -2.509396 H -1.942199 -2.395118 -1.979138 C -3.266127 -0.839462 -1.390844 O -3.493104 0.191140 -0.710754 N -4.308736 -1.485440 -1.908312 H -4.274169 -2.192712 -2.638629 C -5.634121 -1.136081 -1.701030 H -6.319568 -1.965089 -1.860649 H -5.803100 -0.988303 -0.620871 H -5.938011 -0.248450 -2.285097 NMA-30water-NPT-pos-1_08432 FINAL SINGLE POINT ENERGY -248.225968136646 Magnitude (Debye) : 4.23199 C -1.941518 -1.324578 -1.662505 H -1.306811 -1.123809 -0.803031 H -1.510851 -0.778440 -2.524930 H -1.933357 -2.381938 -1.972709 C -3.260568 -0.838876 -1.391577 O -3.501049 0.185711 -0.711521 N -4.319560 -1.494469 -1.895713 H -4.270765 -2.182396 -2.641933 C -5.643813 -1.129499 -1.706432 H -6.307344 -1.988210 -1.853048 H -5.799429 -0.982710 -0.625515 H -5.926838 -0.238054 -2.308205 NMA-30water-NPT-pos-1_08433 FINAL SINGLE POINT ENERGY -248.226757244434 Magnitude (Debye) : 4.14102 C -1.932024 -1.318254 -1.671696 H -1.332846 -1.088723 -0.795324 H -1.520765 -0.757836 -2.536085 H -1.924189 -2.365494 -1.962670 C -3.257423 -0.837386 -1.392115 O -3.508650 0.180355 -0.712192 N -4.328875 -1.504412 -1.883945 H -4.261364 -2.172238 -2.643005 C -5.655452 -1.122187 -1.710735 H -6.292269 -2.009077 -1.853881 H -5.794912 -0.969560 -0.632864 H -5.915910 -0.232641 -2.327516 NMA-30water-NPT-pos-1_08434 FINAL SINGLE POINT ENERGY -248.227626375530 Magnitude (Debye) : 4.04959 C -1.921283 -1.311990 -1.681590 H -1.355700 -1.056373 -0.787992 H -1.531795 -0.738406 -2.542242 H -1.914009 -2.349647 -1.950372 C -3.256906 -0.835289 -1.392657 O -3.515836 0.175208 -0.712699 N -4.336358 -1.515062 -1.872912 H -4.246899 -2.163054 -2.642587 C -5.668688 -1.114426 -1.714069 H -6.275036 -2.024755 -1.862709 H -5.791070 -0.948532 -0.642065 H -5.905957 -0.233126 -2.342609 NMA-30water-NPT-pos-1_08435 FINAL SINGLE POINT ENERGY -248.228421170354 Magnitude (Debye) : 3.96309 C -1.909730 -1.305240 -1.691800 H -1.374025 -1.027394 -0.782040 H -1.542852 -0.720390 -2.544001 H -1.902183 -2.338669 -1.937324 C -3.259030 -0.832916 -1.393399 O -3.522566 0.170431 -0.712967 N -4.341841 -1.526183 -1.862494 H -4.228514 -2.155726 -2.641599 C -5.683022 -1.106555 -1.716592 H -6.257107 -2.033260 -1.878613 H -5.789429 -0.919871 -0.651874 H -5.897832 -0.238900 -2.354148 NMA-30water-NPT-pos-1_08436 FINAL SINGLE POINT ENERGY -248.229060760344 Magnitude (Debye) : 3.88707 C -1.897854 -1.297621 -1.701856 H -1.386981 -1.002409 -0.778746 H -1.552508 -0.703410 -2.543069 H -1.888203 -2.335417 -1.924698 C -3.263642 -0.830599 -1.394520 O -3.528843 0.166181 -0.712926 N -4.345311 -1.537550 -1.852592 H -4.207521 -2.150842 -2.640695 C -5.697865 -1.098922 -1.718451 H -6.240656 -2.033883 -1.900321 H -5.791304 -0.884395 -0.661140 H -5.892366 -0.248008 -2.363811 NMA-30water-NPT-pos-1_08437 FINAL SINGLE POINT ENERGY -248.229376875412 Magnitude (Debye) : 3.82599 C -1.886155 -1.289050 -1.711318 H -1.394063 -0.981899 -0.779261 H -1.559255 -0.686688 -2.541860 H -1.871735 -2.339698 -1.913031 C -3.270464 -0.828635 -1.396156 O -3.534698 0.162598 -0.712520 N -4.346891 -1.548977 -1.843152 H -4.185385 -2.148481 -2.639930 C -5.712614 -1.091825 -1.719739 H -6.228326 -2.027247 -1.926358 H -5.797651 -0.843475 -0.669317 H -5.890183 -0.257646 -2.373939 NMA-30water-NPT-pos-1_08438 FINAL SINGLE POINT ENERGY -248.229250757086 Magnitude (Debye) : 3.78268 C -1.875099 -1.279745 -1.719849 H -1.394949 -0.966049 -0.784214 H -1.561852 -0.669476 -2.542777 H -1.852660 -2.348153 -1.902352 C -3.279124 -0.827252 -1.398382 O -3.540180 0.159788 -0.711722 N -4.346803 -1.560319 -1.834180 H -4.163648 -2.148269 -2.638747 C -5.726704 -1.085438 -1.720502 H -6.222818 -2.015060 -1.955199 H -5.808971 -0.798990 -0.676751 H -5.891463 -0.265077 -2.386830 NMA-30water-NPT-pos-1_08439 FINAL SINGLE POINT ENERGY -248.228823383560 Magnitude (Debye) : 3.75861 C -1.865077 -1.270060 -1.727271 H -1.389432 -0.954641 -0.793501 H -1.559646 -0.651597 -2.547343 H -1.831101 -2.355799 -1.892588 C -3.289173 -0.826586 -1.401197 O -3.545329 0.157808 -0.710532 N -4.345342 -1.571464 -1.825711 H -4.143798 -2.149654 -2.636272 C -5.739649 -1.079761 -1.720798 H -6.226384 -1.999531 -1.985355 H -5.825302 -0.753199 -0.684570 H -5.895780 -0.268698 -2.403819 NMA-30water-NPT-pos-1_08440 FINAL SINGLE POINT ENERGY -248.228257345885 Magnitude (Debye) : 3.75440 C -1.856369 -1.260297 -1.733587 H -1.377431 -0.947030 -0.806270 H -1.552752 -0.633810 -2.555616 H -1.807426 -2.357992 -1.883877 C -3.300107 -0.826670 -1.404523 O -3.550173 0.156667 -0.708977 N -4.342851 -1.582308 -1.817785 H -4.127103 -2.152252 -2.631772 C -5.751080 -1.074634 -1.720772 H -6.240301 -1.982533 -2.015336 H -5.846274 -0.708507 -0.694236 H -5.902083 -0.268686 -2.424640 NMA-30water-NPT-pos-1_08441 FINAL SINGLE POINT ENERGY -248.227534915498 Magnitude (Debye) : 3.76985 C -1.849143 -1.250596 -1.738941 H -1.359064 -0.942224 -0.821151 H -1.541986 -0.617708 -2.566261 H -1.782199 -2.351765 -1.876655 C -3.311380 -0.827437 -1.408212 O -3.554723 0.156330 -0.707111 N -4.339715 -1.592744 -1.810417 H -4.114464 -2.156098 -2.625006 C -5.760767 -1.069843 -1.720703 H -6.264489 -1.964877 -2.043533 H -5.871185 -0.667181 -0.706984 H -5.908880 -0.266752 -2.447525 NMA-30water-NPT-pos-1_08442 FINAL SINGLE POINT ENERGY -248.226518902043 Magnitude (Debye) : 3.80375 C -1.843467 -1.240919 -1.743538 H -1.334798 -0.939059 -0.836673 H -1.528596 -0.605169 -2.577199 H -1.756113 -2.336410 -1.871589 C -3.322424 -0.828732 -1.412062 O -3.558981 0.156726 -0.705011 N -4.336339 -1.602660 -1.803587 H -4.106349 -2.161704 -2.616357 C -5.768616 -1.065222 -1.720977 H -6.297459 -1.946132 -2.068145 H -5.899103 -0.631052 -0.723370 H -5.914517 -0.265212 -2.469957 NMA-30water-NPT-pos-1_08443 FINAL SINGLE POINT ENERGY -248.225127619424 Magnitude (Debye) : 3.85325 C -1.839327 -1.231080 -1.747541 H -1.305626 -0.936412 -0.851756 H -1.513960 -0.597694 -2.586442 H -1.729892 -2.313558 -1.869463 C -3.332683 -0.830339 -1.415834 O -3.562948 0.157759 -0.702770 N -4.333133 -1.611946 -1.797249 H -4.102831 -2.169927 -2.606690 C -5.774638 -1.060715 -1.722027 H -6.336612 -1.925104 -2.087320 H -5.928960 -0.601307 -0.743057 H -5.917439 -0.266035 -2.489580 NMA-30water-NPT-pos-1_08444 FINAL SINGLE POINT ENERGY -248.223367485746 Magnitude (Debye) : 3.91337 C -1.836640 -1.220801 -1.751010 H -1.273193 -0.933386 -0.866045 H -1.499337 -0.595920 -2.592729 H -1.704188 -2.286848 -1.871065 C -3.341646 -0.832003 -1.419280 O -3.566629 0.159310 -0.700496 N -4.330488 -1.620515 -1.791352 H -4.103719 -2.181664 -2.596971 C -5.778925 -1.056369 -1.724255 H -6.378794 -1.900623 -2.099478 H -5.959659 -0.578397 -0.764843 H -5.916368 -0.270251 -2.504859 NMA-30water-NPT-pos-1_08445 FINAL SINGLE POINT ENERGY -248.221545259082 Magnitude (Debye) : 3.97691 C -1.835284 -1.209797 -1.753886 H -1.239741 -0.929378 -0.879890 H -1.485709 -0.599401 -2.595880 H -1.679536 -2.261032 -1.877034 C -3.348896 -0.833461 -1.422165 O -3.570045 0.161248 -0.698301 N -4.328759 -1.628317 -1.785874 H -4.108727 -2.197480 -2.587786 C -5.781613 -1.052299 -1.727965 H -6.420888 -1.872212 -2.103667 H -5.990133 -0.562090 -0.786912 H -5.910412 -0.277722 -2.515430 NMA-30water-NPT-pos-1_08446 FINAL SINGLE POINT ENERGY -248.219928961076 Magnitude (Debye) : 4.03515 C -1.835111 -1.197907 -1.756034 H -1.207839 -0.924049 -0.894002 H -1.473710 -0.606652 -2.596851 H -1.656439 -2.240409 -1.887686 C -3.354145 -0.834476 -1.424290 O -3.573231 0.163433 -0.696305 N -4.328237 -1.635357 -1.780842 H -4.117588 -2.217323 -2.578983 C -5.782852 -1.048646 -1.733302 H -6.460290 -1.840424 -2.099804 H -6.019346 -0.551653 -0.807276 H -5.899101 -0.287176 -2.522167 NMA-30water-NPT-pos-1_08447 FINAL SINGLE POINT ENERGY -248.218715939800 Magnitude (Debye) : 4.07924 C -1.835958 -1.185214 -1.757311 H -1.179971 -0.917235 -0.908985 H -1.463639 -0.615436 -2.597504 H -1.635606 -2.227063 -1.902809 C -3.357245 -0.834859 -1.425501 O -3.576220 0.165716 -0.694617 N -4.329121 -1.641673 -1.776321 H -4.130055 -2.240467 -2.569656 C -5.782770 -1.045527 -1.740215 H -6.495212 -1.806856 -2.088745 H -6.046198 -0.546131 -0.824307 H -5.882375 -0.296458 -2.526981 NMA-30water-NPT-pos-1_08448 FINAL SINGLE POINT ENERGY -248.217846422588 Magnitude (Debye) : 4.10254 C -1.837641 -1.172073 -1.757637 H -1.158127 -0.908856 -0.924964 H -1.455618 -0.623284 -2.600022 H -1.618146 -2.220046 -1.921552 C -3.358195 -0.834496 -1.425702 O -3.579031 0.167960 -0.693332 N -4.331503 -1.647308 -1.772378 H -4.145805 -2.265731 -2.558482 C -5.781446 -1.042997 -1.748460 H -6.524791 -1.773915 -2.072208 H -6.069406 -0.544591 -0.837172 H -5.860514 -0.303025 -2.532316 NMA-30water-NPT-pos-1_08449 FINAL SINGLE POINT ENERGY -248.217327582202 Magnitude (Debye) : 4.10231 C -1.839962 -1.158994 -1.757069 H -1.143499 -0.898839 -0.941404 H -1.449877 -0.628140 -2.606079 H -1.605479 -2.216130 -1.942506 C -3.357119 -0.833364 -1.424857 O -3.581667 0.170042 -0.692524 N -4.335359 -1.652274 -1.769042 H -4.164321 -2.291855 -2.544234 C -5.778913 -1.041010 -1.757673 H -6.548960 -1.744358 -2.052537 H -6.087466 -0.546228 -0.845982 H -5.834064 -0.304735 -2.540308 NMA-30water-NPT-pos-1_08450 FINAL SINGLE POINT ENERGY -248.217337730819 Magnitude (Debye) : 4.08010 C -1.842728 -1.146468 -1.755833 H -1.136324 -0.887062 -0.957117 H -1.447033 -0.628851 -2.616077 H -1.598979 -2.211454 -1.963960 C -3.354246 -0.831532 -1.422994 O -3.584116 0.171873 -0.692237 N -4.340566 -1.656528 -1.766278 H -4.184842 -2.317866 -2.526201 C -5.775182 -1.039406 -1.767489 H -6.568059 -1.720690 -2.032364 H -6.098762 -0.550319 -0.851601 H -5.803792 -0.300689 -2.551865 NMA-30water-NPT-pos-1_08451 FINAL SINGLE POINT ENERGY -248.217928465482 Magnitude (Debye) : 4.04153 C -1.845782 -1.134840 -1.754305 H -1.135901 -0.873338 -0.970438 H -1.448135 -0.625258 -2.628909 H -1.599595 -2.202930 -1.984218 C -3.349881 -0.829157 -1.420200 O -3.586357 0.173407 -0.692483 N -4.346907 -1.659967 -1.763979 H -4.206390 -2.343309 -2.504376 C -5.770257 -1.037940 -1.777645 H -6.582276 -1.704566 -2.014236 H -6.101822 -0.556107 -0.855233 H -5.770719 -0.291683 -2.566180 NMA-30water-NPT-pos-1_08452 FINAL SINGLE POINT ENERGY -248.219050355440 Magnitude (Debye) : 3.99447 C -1.849024 -1.124270 -1.752926 H -1.140839 -0.857463 -0.979572 H -1.454407 -0.617879 -2.642379 H -1.607611 -2.189004 -2.001849 C -3.344369 -0.826459 -1.416607 O -3.588362 0.174639 -0.693243 N -4.354100 -1.662445 -1.761988 H -4.227873 -2.368272 -2.479368 C -5.764160 -1.036340 -1.788009 H -6.591201 -1.696440 -2.000314 H -6.095625 -0.562735 -0.858009 H -5.736161 -0.279886 -2.581081 NMA-30water-NPT-pos-1_08453 FINAL SINGLE POINT ENERGY -248.220665270062 Magnitude (Debye) : 3.94664 C -1.852424 -1.114744 -1.752088 H -1.149502 -0.839339 -0.983087 H -1.466846 -0.607447 -2.654013 H -1.622560 -2.169938 -2.015885 C -3.338083 -0.823694 -1.412381 O -3.590109 0.175604 -0.694471 N -4.361816 -1.663814 -1.760133 H -4.248202 -2.393167 -2.452113 C -5.756945 -1.034390 -1.798551 H -6.593794 -1.695595 -1.992215 H -6.079855 -0.569259 -0.860722 H -5.701706 -0.267976 -2.593977 NMA-30water-NPT-pos-1_08454 FINAL SINGLE POINT ENERGY -248.222659609427 Magnitude (Debye) : 3.90341 C -1.856009 -1.106098 -1.752033 H -1.160575 -0.819157 -0.980438 H -1.485910 -0.594544 -2.661797 H -1.643241 -2.147801 -2.025939 C -3.331421 -0.821120 -1.407699 O -3.591595 0.176365 -0.696102 N -4.369713 -1.663973 -1.758273 H -4.266418 -2.418346 -2.423474 C -5.748702 -1.031966 -1.809271 H -6.588793 -1.700512 -1.990979 H -6.055042 -0.574724 -0.863729 H -5.669062 -0.258232 -2.602815 NMA-30water-NPT-pos-1_08455 FINAL SINGLE POINT ENERGY -248.224708372029 Magnitude (Debye) : 3.86680 C -1.859839 -1.098045 -1.752793 H -1.173451 -0.797552 -0.972298 H -1.511371 -0.579420 -2.664667 H -1.667866 -2.126164 -2.032241 C -3.324797 -0.818968 -1.402738 O -3.592838 0.177004 -0.698063 N -4.377447 -1.662914 -1.756336 H -4.281771 -2.443695 -2.393909 C -5.739540 -1.029043 -1.820156 H -6.575300 -1.709355 -1.997072 H -6.022541 -0.578275 -0.867015 H -5.639840 -0.251924 -2.606685 NMA-30water-NPT-pos-1_08456 FINAL SINGLE POINT ENERGY -248.226315209929 Magnitude (Debye) : 3.83601 C -1.863980 -1.090248 -1.754189 H -1.188220 -0.775604 -0.960465 H -1.542336 -0.561963 -2.662698 H -1.694326 -2.109259 -2.035502 C -3.318632 -0.817419 -1.397652 O -3.593871 0.177611 -0.700283 N -4.384672 -1.660735 -1.754324 H -4.293744 -2.468453 -2.363375 C -5.729568 -1.025675 -1.831137 H -6.553233 -1.720394 -2.010426 H -5.984384 -0.579263 -0.870378 H -5.615336 -0.249053 -2.606040 NMA-30water-NPT-pos-1_08457 FINAL SINGLE POINT ENERGY -248.227252833406 Magnitude (Debye) : 3.80929 C -1.868489 -1.082440 -1.755905 H -1.205291 -0.754666 -0.947365 H -1.577390 -0.541798 -2.657028 H -1.720576 -2.100495 -2.036559 C -3.313330 -0.816607 -1.392567 O -3.594732 0.178280 -0.702690 N -4.391025 -1.657616 -1.752287 H -4.302016 -2.491369 -2.331534 C -5.718879 -1.021962 -1.842063 H -6.523522 -1.732282 -2.030494 H -5.943058 -0.577357 -0.873670 H -5.596358 -0.248350 -2.602628 NMA-30water-NPT-pos-1_08458 FINAL SINGLE POINT ENERGY -248.227271512307 Magnitude (Debye) : 3.78600 C -1.873412 -1.074562 -1.757600 H -1.224887 -0.736081 -0.935385 H -1.614838 -0.518493 -2.649514 H -1.744958 -2.100815 -2.035941 C -3.309261 -0.816614 -1.387573 O -3.595454 0.179102 -0.705217 N -4.396131 -1.653775 -1.750293 H -4.306424 -2.511139 -2.298093 C -5.707547 -1.018015 -1.852697 H -6.488041 -1.744174 -2.056351 H -5.901286 -0.572600 -0.877016 H -5.583142 -0.247563 -2.599137 NMA-30water-NPT-pos-1_08459 FINAL SINGLE POINT ENERGY -248.226339398141 Magnitude (Debye) : 3.76756 C -1.878783 -1.066812 -1.759015 H -1.246679 -0.720891 -0.926302 H -1.652996 -0.491878 -2.642101 H -1.766290 -2.108031 -2.033685 C -3.306736 -0.817489 -1.382729 O -3.596063 0.180167 -0.707800 N -4.399608 -1.649417 -1.748396 H -4.306922 -2.526866 -2.263099 C -5.695637 -1.013922 -1.862768 H -6.449297 -1.755659 -2.086811 H -5.861843 -0.565385 -0.880887 H -5.575404 -0.244109 -2.598505 NMA-30water-NPT-pos-1_08460 FINAL SINGLE POINT ENERGY -248.224753124042 Magnitude (Debye) : 3.75688 C -1.884635 -1.059544 -1.760038 H -1.269650 -0.709642 -0.920942 H -1.690450 -0.462413 -2.636076 H -1.783731 -2.117755 -2.029555 C -3.305984 -0.819252 -1.378064 O -3.596577 0.181560 -0.710376 N -4.401085 -1.644699 -1.746621 H -4.303569 -2.538379 -2.227065 C -5.683218 -1.009696 -1.872046 H -6.409960 -1.766525 -2.120523 H -5.827400 -0.556342 -0.885987 H -5.572500 -0.236070 -2.602934 NMA-30water-NPT-pos-1_08461 FINAL SINGLE POINT ENERGY -248.222855048761 Magnitude (Debye) : 3.75754 C -1.891009 -1.053107 -1.760712 H -1.292162 -0.702299 -0.919097 H -1.726172 -0.431413 -2.631569 H -1.796624 -2.125174 -2.023452 C -3.307132 -0.821892 -1.373577 O -3.597008 0.183361 -0.712889 N -4.400228 -1.639710 -1.744961 H -4.296521 -2.546296 -2.190912 C -5.670376 -1.005259 -1.880446 H -6.372355 -1.776418 -2.156029 H -5.800357 -0.546183 -0.893016 H -5.573606 -0.223140 -2.613000 NMA-30water-NPT-pos-1_08462 FINAL SINGLE POINT ENERGY -248.221076243337 Magnitude (Debye) : 3.77289 C -1.897957 -1.047728 -1.761199 H -1.312200 -0.698306 -0.919680 H -1.759457 -0.400939 -2.627627 H -1.804445 -2.126585 -2.015685 C -3.310204 -0.825360 -1.369243 O -3.597370 0.185639 -0.715291 N -4.396782 -1.634487 -1.743394 H -4.286048 -2.551805 -2.155765 C -5.657244 -1.000457 -1.888073 H -6.338108 -1.784576 -2.191781 H -5.782683 -0.535570 -0.902428 H -5.577784 -0.206902 -2.627421 NMA-30water-NPT-pos-1_08463 FINAL SINGLE POINT ENERGY -248.219713492043 Magnitude (Debye) : 3.80537 C -1.905535 -1.043464 -1.761694 H -1.327776 -0.696775 -0.921169 H -1.789785 -0.373357 -2.622787 H -1.806805 -2.120239 -2.007056 C -3.315120 -0.829558 -1.365016 O -3.597690 0.188447 -0.717547 N -4.390622 -1.629051 -1.741906 H -4.272555 -2.556242 -2.122691 C -5.644025 -0.995132 -1.895196 H -6.308090 -1.789836 -2.226185 H -5.775772 -0.525047 -0.914282 H -5.583936 -0.190182 -2.643679 NMA-30water-NPT-pos-1_08464 FINAL SINGLE POINT ENERGY -248.218971952849 Magnitude (Debye) : 3.85605 C -1.913779 -1.040208 -1.762328 H -1.337422 -0.696778 -0.922233 H -1.816718 -0.350750 -2.615796 H -1.803464 -2.106651 -1.998815 C -3.321703 -0.834321 -1.360824 O -3.598015 0.191817 -0.719639 N -4.381783 -1.623449 -1.740514 H -4.256618 -2.560574 -2.092479 C -5.630981 -0.989194 -1.902164 H -6.282608 -1.790906 -2.257716 H -5.780328 -0.515063 -0.928244 H -5.590759 -0.175960 -2.659017 NMA-30water-NPT-pos-1_08465 FINAL SINGLE POINT ENERGY -248.218837693743 Magnitude (Debye) : 3.92406 C -1.922672 -1.037708 -1.763081 H -1.340620 -0.697633 -0.922345 H -1.839860 -0.334442 -2.606129 H -1.794316 -2.088484 -1.992545 C -3.329662 -0.839400 -1.356565 O -3.598402 0.195758 -0.721564 N -4.370484 -1.617798 -1.739278 H -4.238978 -2.565051 -2.065552 C -5.618398 -0.982649 -1.909311 H -6.261685 -1.786802 -2.285099 H -5.796300 -0.506035 -0.943732 H -5.596794 -0.166453 -2.671274 NMA-30water-NPT-pos-1_08466 FINAL SINGLE POINT ENERGY -248.218924580794 Magnitude (Debye) : 4.00633 C -1.932123 -1.035631 -1.763754 H -1.337962 -0.699041 -0.922026 H -1.858868 -0.324701 -2.594241 H -1.779368 -2.069905 -1.989942 C -3.338581 -0.844461 -1.352102 O -3.598912 0.200253 -0.723325 N -4.357127 -1.612283 -1.738299 H -4.220470 -2.569215 -2.042019 C -5.606531 -0.975596 -1.916867 H -6.245290 -1.777209 -2.307493 H -5.822858 -0.498452 -0.960162 H -5.600534 -0.162591 -2.679353 NMA-30water-NPT-pos-1_08467 FINAL SINGLE POINT ENERGY -248.218693806007 Magnitude (Debye) : 4.09649 C -1.941963 -1.033680 -1.764011 H -1.330938 -0.701023 -0.922578 H -1.873495 -0.320682 -2.581561 H -1.758815 -2.055194 -1.992474 C -3.347904 -0.849089 -1.347261 O -3.599597 0.205268 -0.724932 N -4.342294 -1.607155 -1.737703 H -4.201931 -2.572267 -2.021839 C -5.595576 -0.968199 -1.924907 H -6.233467 -1.762685 -2.324627 H -5.858414 -0.492935 -0.977224 H -5.600555 -0.163838 -2.683410 NMA-30water-NPT-pos-1_08468 FINAL SINGLE POINT ENERGY -248.217751535058 Magnitude (Debye) : 4.18570 C -1.951949 -1.031754 -1.763485 H -1.321472 -0.703725 -0.925478 H -1.883641 -0.320604 -2.570233 H -1.733290 -2.046833 -2.000940 C -3.356943 -0.852813 -1.341835 O -3.600503 0.210759 -0.726388 N -4.326724 -1.602698 -1.737636 H -4.184090 -2.573561 -2.004990 C -5.585661 -0.960671 -1.933324 H -6.226356 -1.744635 -2.336845 H -5.900683 -0.490222 -0.995019 H -5.595645 -0.168247 -2.684829 NMA-30water-NPT-pos-1_08469 FINAL SINGLE POINT ENERGY -248.215839856631 Magnitude (Debye) : 4.26245 C -1.961760 -1.030028 -1.761891 H -1.311405 -0.707218 -0.931793 H -1.889402 -0.322270 -2.562543 H -1.704209 -2.044207 -2.015142 C -3.364920 -0.855142 -1.335608 O -3.601665 0.216686 -0.727691 N -4.311259 -1.599193 -1.738245 H -4.167476 -2.572972 -1.991579 C -5.576857 -0.953255 -1.941858 H -6.224096 -1.725050 -2.345057 H -5.946805 -0.491017 -1.013988 H -5.584893 -0.172819 -2.685932 NMA-30water-NPT-pos-1_08470 FINAL SINGLE POINT ENERGY -248.213281875115 Magnitude (Debye) : 4.31604 C -1.971010 -1.028867 -1.759125 H -1.302094 -0.711365 -0.941806 H -1.891129 -0.323836 -2.560088 H -1.673882 -2.044044 -2.033914 C -3.371050 -0.855631 -1.328378 O -3.603107 0.223019 -0.728828 N -4.296756 -1.596877 -1.739658 H -4.152387 -2.571032 -1.981865 C -5.569193 -0.946201 -1.950186 H -6.226613 -1.706052 -2.350579 H -5.993568 -0.495765 -1.034635 H -5.567744 -0.174285 -2.689288 NMA-30water-NPT-pos-1_08471 FINAL SINGLE POINT ENERGY -248.210982620775 Magnitude (Debye) : 4.34031 C -1.979280 -1.028627 -1.755311 H -1.294178 -0.715771 -0.954902 H -1.889478 -0.324529 -2.563017 H -1.645190 -2.042200 -2.055485 C -3.374669 -0.853953 -1.320004 O -3.604842 0.229737 -0.729772 N -4.283979 -1.595895 -1.741958 H -4.138913 -2.568783 -1.976191 C -5.562686 -0.939727 -1.958056 H -6.233351 -1.689340 -2.354909 H -6.037726 -0.504429 -1.057179 H -5.544044 -0.170285 -2.696643 NMA-30water-NPT-pos-1_08472 FINAL SINGLE POINT ENERGY -248.209647202778 Magnitude (Debye) : 4.33482 C -1.986174 -1.029501 -1.750785 H -1.287520 -0.719805 -0.969677 H -1.885419 -0.324833 -2.569839 H -1.621019 -2.035403 -2.077941 C -3.375367 -0.849983 -1.310452 O -3.606877 0.236830 -0.730487 N -4.273499 -1.596260 -1.745159 H -4.127017 -2.567422 -1.974871 C -5.557366 -0.933968 -1.965420 H -6.243082 -1.675776 -2.359511 H -6.076381 -0.516371 -1.081271 H -5.514111 -0.160456 -2.707927 NMA-30water-NPT-pos-1_08473 FINAL SINGLE POINT ENERGY -248.209352033350 Magnitude (Debye) : 4.30389 C -1.991368 -1.031480 -1.746006 H -1.281342 -0.722714 -0.984241 H -1.880140 -0.326003 -2.577981 H -1.603738 -2.022207 -2.099591 C -3.373084 -0.843842 -1.299834 O -3.609226 0.244287 -0.730928 N -4.265628 -1.597841 -1.749184 H -4.116636 -2.567824 -1.978064 C -5.553267 -0.928972 -1.972475 H -6.253946 -1.665294 -2.365687 H -6.107318 -0.530373 -1.105855 H -5.478856 -0.146635 -2.721071 NMA-30water-NPT-pos-1_08474 FINAL SINGLE POINT ENERGY -248.209791694815 Magnitude (Debye) : 4.25501 C -1.994629 -1.034378 -1.741423 H -1.274563 -0.723802 -0.996679 H -1.874877 -0.329286 -2.584706 H -1.594856 -2.003267 -2.119219 C -3.368108 -0.835897 -1.288405 O -3.611895 0.252097 -0.731041 N -4.260401 -1.600383 -1.753867 H -4.107755 -2.570143 -1.985668 C -5.550383 -0.924737 -1.979593 H -6.263739 -1.657145 -2.374524 H -6.129219 -0.544804 -1.129211 H -5.439812 -0.131989 -2.732843 NMA-30water-NPT-pos-1_08475 FINAL SINGLE POINT ENERGY -248.210610827791 Magnitude (Debye) : 4.19609 C -1.995820 -1.037873 -1.737348 H -1.266271 -0.722663 -1.005578 H -1.870705 -0.335293 -2.587920 H -1.594804 -1.981258 -2.136241 C -3.360999 -0.826690 -1.276532 O -3.614878 0.260237 -0.730773 N -4.257610 -1.603550 -1.758966 H -4.100445 -2.573700 -1.997273 C -5.548625 -0.921264 -1.987194 H -6.270364 -1.650303 -2.386903 H -6.141704 -0.557877 -1.149180 H -5.399003 -0.119725 -2.740067 NMA-30water-NPT-pos-1_08476 FINAL SINGLE POINT ENERGY -248.211612361755 Magnitude (Debye) : 4.13328 C -1.994890 -1.041541 -1.733877 H -1.256149 -0.719393 -1.010435 H -1.868389 -0.343694 -2.586641 H -1.602904 -1.960519 -2.150789 C -3.352459 -0.816852 -1.264639 O -3.618153 0.268671 -0.730073 N -4.256881 -1.606976 -1.764195 H -4.094835 -2.577215 -2.012220 C -5.547805 -0.918582 -1.995623 H -6.272246 -1.643820 -2.403478 H -6.145178 -0.567969 -1.163586 H -5.358656 -0.112079 -2.740574 NMA-30water-NPT-pos-1_08477 FINAL SINGLE POINT ENERGY -248.212818010270 Magnitude (Debye) : 4.07075 C -1.991868 -1.044917 -1.730869 H -1.244608 -0.714669 -1.011733 H -1.868292 -0.353228 -2.581136 H -1.617598 -1.946278 -2.163588 C -3.343215 -0.807004 -1.253154 O -3.621681 0.277348 -0.728899 N -4.257760 -1.610307 -1.769254 H -4.091045 -2.579261 -2.029720 C -5.547672 -0.916748 -2.005075 H -6.268616 -1.637044 -2.424655 H -6.140497 -0.573959 -1.170808 H -5.320874 -0.109793 -2.733680 NMA-30water-NPT-pos-1_08478 FINAL SINGLE POINT ENERGY -248.214398880216 Magnitude (Debye) : 4.01281 C -1.986839 -1.047602 -1.728023 H -1.232561 -0.709651 -1.010671 H -1.870362 -0.361960 -2.572788 H -1.637075 -1.943174 -2.175461 C -3.333929 -0.797697 -1.242464 O -3.625415 0.286195 -0.727232 N -4.259775 -1.613224 -1.773853 H -4.089104 -2.578711 -2.049006 C -5.547954 -0.915824 -2.015527 H -6.259606 -1.629699 -2.450559 H -6.128552 -0.575495 -1.170348 H -5.287318 -0.111958 -2.720293 NMA-30water-NPT-pos-1_08479 FINAL SINGLE POINT ENERGY -248.216234166010 Magnitude (Debye) : 3.96363 C -1.979913 -1.049404 -1.725014 H -1.220979 -0.705734 -1.008672 H -1.874190 -0.367758 -2.563686 H -1.660072 -1.953351 -2.186487 C -3.325141 -0.789362 -1.232887 O -3.629291 0.295109 -0.725068 N -4.262481 -1.615447 -1.777723 H -4.088874 -2.575003 -2.069447 C -5.548401 -0.915864 -2.026731 H -6.246170 -1.621875 -2.481027 H -6.110009 -0.573110 -1.163166 H -5.258964 -0.116131 -2.702728 NMA-30water-NPT-pos-1_08480 FINAL SINGLE POINT ENERGY -248.217830828742 Magnitude (Debye) : 3.92758 C -1.971210 -1.050413 -1.721637 H -1.210469 -0.704246 -1.006920 H -1.879129 -0.368941 -2.555942 H -1.686259 -1.975230 -2.195399 C -3.317260 -0.782294 -1.224662 O -3.633236 0.303955 -0.722428 N -4.265474 -1.616736 -1.780632 H -4.090012 -2.568194 -2.090622 C -5.548798 -0.916892 -2.038247 H -6.229859 -1.613941 -2.515630 H -6.085375 -0.568115 -1.151570 H -5.236018 -0.118810 -2.684201 NMA-30water-NPT-pos-1_08481 FINAL SINGLE POINT ENERGY -248.218677536647 Magnitude (Debye) : 3.90845 C -1.960915 -1.050939 -1.717887 H -1.201012 -0.706183 -1.006033 H -1.884453 -0.364917 -2.550916 H -1.715808 -2.004057 -2.199863 C -3.310583 -0.776648 -1.217945 O -3.637174 0.312570 -0.719355 N -4.268418 -1.616903 -1.782400 H -4.092012 -2.558815 -2.112321 C -5.548972 -0.918878 -2.049573 H -6.212466 -1.606356 -2.553668 H -6.055339 -0.562280 -1.138661 H -5.218145 -0.116404 -2.667935 NMA-30water-NPT-pos-1_08482 FINAL SINGLE POINT ENERGY -248.218837801057 Magnitude (Debye) : 3.90874 C -1.949331 -1.051338 -1.713940 H -1.191922 -0.712058 -1.005949 H -1.889452 -0.356520 -2.548693 H -1.748633 -2.033783 -2.197438 C -3.305323 -0.772436 -1.212822 O -3.641038 0.320759 -0.715919 N -4.271048 -1.615819 -1.782917 H -4.094262 -2.547594 -2.134488 C -5.548770 -0.921695 -2.060298 H -6.195601 -1.599409 -2.594132 H -6.021132 -0.557442 -1.127565 H -5.204989 -0.106596 -2.656088 NMA-30water-NPT-pos-1_08483 FINAL SINGLE POINT ENERGY -248.218413341919 Magnitude (Debye) : 3.92896 C -1.936903 -1.051883 -1.710072 H -1.182015 -0.721888 -1.006004 H -1.893435 -0.345817 -2.548132 H -1.783941 -2.058941 -2.186473 C -3.301624 -0.769552 -1.209311 O -3.644764 0.328315 -0.712205 N -4.273162 -1.613430 -1.782152 H -4.096132 -2.535130 -2.157089 C -5.548021 -0.925084 -2.070222 H -6.180312 -1.592982 -2.635609 H -5.984698 -0.555139 -1.120734 H -5.196680 -0.089425 -2.649056 NMA-30water-NPT-pos-1_08484 FINAL SINGLE POINT ENERGY -248.217521622074 Magnitude (Debye) : 3.96721 C -1.924168 -1.052703 -1.706548 H -1.169972 -0.735323 -1.005213 H -1.895686 -0.335479 -2.547454 H -1.820231 -2.075806 -2.166545 C -3.299561 -0.767783 -1.207368 O -3.648286 0.335026 -0.708313 N -4.274600 -1.609757 -1.780151 H -4.097034 -2.521626 -2.179968 C -5.546539 -0.928682 -2.079377 H -6.166927 -1.586503 -2.676278 H -5.948638 -0.556360 -1.119467 H -5.193874 -0.067298 -2.645658 NMA-30water-NPT-pos-1_08485 FINAL SINGLE POINT ENERGY -248.216339459493 Magnitude (Debye) : 4.01953 C -1.911688 -1.053781 -1.703523 H -1.154859 -0.751856 -1.002682 H -1.895450 -0.328040 -2.544986 H -1.855544 -2.082941 -2.138532 C -3.299141 -0.766844 -1.206892 O -3.651532 0.340689 -0.704342 N -4.275235 -1.604895 -1.777032 H -4.096461 -2.506846 -2.202754 C -5.544153 -0.932102 -2.087961 H -6.155191 -1.579159 -2.714051 H -5.916001 -0.561435 -1.123702 H -5.197313 -0.043927 -2.643991 NMA-30water-NPT-pos-1_08486 FINAL SINGLE POINT ENERGY -248.215038683078 Magnitude (Debye) : 4.08002 C -1.899961 -1.054965 -1.700962 H -1.136619 -0.771027 -0.998037 H -1.891975 -0.325322 -2.539744 H -1.887803 -2.081408 -2.104483 C -3.300295 -0.766398 -1.207734 O -3.654434 0.345128 -0.700384 N -4.274970 -1.599001 -1.772970 H -4.093994 -2.490279 -2.224879 C -5.540741 -0.935011 -2.096244 H -6.144578 -1.570273 -2.746899 H -5.889992 -0.570062 -1.132086 H -5.207273 -0.022989 -2.642290 NMA-30water-NPT-pos-1_08487 FINAL SINGLE POINT ENERGY -248.213784699517 Magnitude (Debye) : 4.14206 C -1.889359 -1.055995 -1.698624 H -1.116274 -0.792492 -0.991620 H -1.884586 -0.328099 -2.531741 H -1.915149 -2.074690 -2.067357 C -3.302871 -0.766090 -1.209708 O -3.656933 0.348208 -0.696519 N -4.273745 -1.592268 -1.768173 H -4.089281 -2.471420 -2.245684 C -5.536257 -0.937166 -2.104471 H -6.134625 -1.559656 -2.773232 H -5.873612 -0.581506 -1.142381 H -5.223268 -0.007145 -2.639416 NMA-30water-NPT-pos-1_08488 FINAL SINGLE POINT ENERGY -248.212776484359 Magnitude (Debye) : 4.19944 C -1.880106 -1.056560 -1.696089 H -1.095718 -0.815940 -0.984333 H -1.872751 -0.335989 -2.522078 H -1.936232 -2.068049 -2.030535 C -3.306632 -0.765562 -1.212603 O -3.658982 0.349843 -0.692800 N -4.271541 -1.584896 -1.762864 H -4.082003 -2.450046 -2.264576 C -5.530727 -0.938416 -2.112772 H -6.125163 -1.547824 -2.792224 H -5.869247 -0.594939 -1.152218 H -5.244010 0.002463 -2.635019 NMA-30water-NPT-pos-1_08489 FINAL SINGLE POINT ENERGY -248.212477743715 Magnitude (Debye) : 4.24745 C -1.872304 -1.056435 -1.692872 H -1.077163 -0.840917 -0.977228 H -1.856127 -0.347581 -2.512801 H -1.950314 -2.066906 -1.997088 C -3.311257 -0.764476 -1.216199 O -3.660554 0.350003 -0.689256 N -4.268389 -1.577069 -1.757266 H -4.071872 -2.426367 -2.281176 C -5.524257 -0.938688 -2.121077 H -6.116405 -1.536030 -2.803989 H -5.878254 -0.609840 -1.160070 H -5.267569 0.006378 -2.629496 NMA-30water-NPT-pos-1_08490 FINAL SINGLE POINT ENERGY -248.213222116006 Magnitude (Debye) : 4.28286 C -1.865998 -1.055641 -1.688552 H -1.062542 -0.866713 -0.971045 H -1.834559 -0.360865 -2.506478 H -1.957121 -2.074487 -1.969010 C -3.316360 -0.762525 -1.220278 O -3.661643 0.348712 -0.685890 N -4.264398 -1.568958 -1.751594 H -4.058655 -2.401053 -2.295412 C -5.517051 -0.937980 -2.129092 H -6.108898 -1.526099 -2.809540 H -5.900634 -0.626235 -1.166004 H -5.291662 0.006722 -2.623842 NMA-30water-NPT-pos-1_08491 FINAL SINGLE POINT ENERGY -248.214805122743 Magnitude (Debye) : 4.30346 C -1.861247 -1.054519 -1.682898 H -1.053058 -0.892347 -0.965915 H -1.808085 -0.374005 -2.505372 H -1.956584 -2.090173 -1.946920 C -3.321521 -0.759442 -1.224636 O -3.662273 0.346047 -0.682690 N -4.259761 -1.560726 -1.746059 H -4.042231 -2.375100 -2.307508 C -5.509425 -0.936366 -2.136347 H -6.103268 -1.520047 -2.810513 H -5.934917 -0.644620 -1.171745 H -5.314027 0.006710 -2.619365 NMA-30water-NPT-pos-1_08492 FINAL SINGLE POINT ENERGY -248.216768943458 Magnitude (Debye) : 4.30746 C -1.858133 -1.053600 -1.675935 H -1.049008 -0.916645 -0.961251 H -1.776967 -0.386212 -2.510385 H -1.948782 -2.109992 -1.930401 C -3.326298 -0.755012 -1.229089 O -3.662489 0.342132 -0.679630 N -4.254743 -1.552544 -1.740873 H -4.022648 -2.349593 -2.317872 C -5.501787 -0.933989 -2.142342 H -6.099783 -1.519529 -2.808660 H -5.978319 -0.665608 -1.179981 H -5.332822 0.009660 -2.617204 NMA-30water-NPT-pos-1_08493 FINAL SINGLE POINT ENERGY -248.218802233060 Magnitude (Debye) : 4.29472 C -1.856732 -1.053381 -1.667937 H -1.049842 -0.938349 -0.955837 H -1.741811 -0.398185 -2.520367 H -1.934135 -2.128710 -1.918604 C -3.330252 -0.749087 -1.233483 O -3.662343 0.337138 -0.676667 N -4.249651 -1.544599 -1.736239 H -4.000189 -2.325427 -2.326909 C -5.494606 -0.931016 -2.146707 H -6.097909 -1.525283 -2.805339 H -6.027173 -0.689522 -1.193348 H -5.346938 0.017648 -2.617763 NMA-30water-NPT-pos-1_08494 FINAL SINGLE POINT ENERGY -248.220703784510 Magnitude (Debye) : 4.26659 C -1.857053 -1.054174 -1.659357 H -1.054477 -0.956255 -0.948101 H -1.703673 -0.411724 -2.532334 H -1.913580 -2.141832 -1.910654 C -3.332975 -0.741615 -1.237703 O -3.661889 0.331284 -0.673741 N -4.244786 -1.537095 -1.732353 H -3.975429 -2.303103 -2.334854 C -5.488363 -0.927588 -2.149323 H -6.096144 -1.536844 -2.801282 H -6.077485 -0.716152 -1.213567 H -5.356071 0.030518 -2.620356 NMA-30water-NPT-pos-1_08495 FINAL SINGLE POINT ENERGY -248.222330555637 Magnitude (Debye) : 4.22544 C -1.858996 -1.056089 -1.650688 H -1.061782 -0.969326 -0.936533 H -1.664026 -0.428780 -2.542498 H -1.888565 -2.146711 -1.905812 C -3.334116 -0.732667 -1.241694 O -3.661178 0.324843 -0.670762 N -4.240404 -1.530237 -1.729382 H -3.949248 -2.282683 -2.341709 C -5.483493 -0.923811 -2.150319 H -6.092285 -1.552694 -2.796777 H -6.125522 -0.744713 -1.240971 H -5.360550 0.045957 -2.623372 NMA-30water-NPT-pos-1_08496 FINAL SINGLE POINT ENERGY -248.223727919998 Magnitude (Debye) : 4.17496 C -1.862330 -1.059064 -1.642332 H -1.071107 -0.976787 -0.920146 H -1.624560 -0.450571 -2.547425 H -1.860904 -2.142930 -1.903494 C -3.333417 -0.722462 -1.245476 O -3.660259 0.318142 -0.667609 N -4.236680 -1.524197 -1.727444 H -3.922771 -2.263913 -2.347327 C -5.480323 -0.919786 -2.149997 H -6.084000 -1.570747 -2.792086 H -6.168309 -0.773958 -1.274363 H -5.361054 0.060588 -2.624862 NMA-30water-NPT-pos-1_08497 FINAL SINGLE POINT ENERGY -248.224840423566 Magnitude (Debye) : 4.11997 C -1.866703 -1.062912 -1.634502 H -1.082599 -0.978185 -0.898803 H -1.586890 -0.477095 -2.544843 H -1.832545 -2.132263 -1.903260 C -3.330726 -0.711378 -1.249154 O -3.659179 0.311558 -0.664127 N -4.233691 -1.519083 -1.726587 H -3.897248 -2.246444 -2.351579 C -5.479010 -0.915652 -2.148739 H -6.069419 -1.588904 -2.787816 H -6.204005 -0.802366 -1.311139 H -5.358387 0.071292 -2.623193 NMA-30water-NPT-pos-1_08498 FINAL SINGLE POINT ENERGY -248.225420627471 Magnitude (Debye) : 4.06556 C -1.871691 -1.067351 -1.627192 H -1.097156 -0.973446 -0.873251 H -1.552268 -0.507011 -2.534063 H -1.805330 -2.118340 -1.904771 C -3.326022 -0.699922 -1.252909 O -3.657978 0.305489 -0.660142 N -4.231410 -1.514912 -1.726774 H -3.873898 -2.230053 -2.354546 C -5.479509 -0.911603 -2.146920 H -6.047528 -1.605480 -2.785075 H -6.232120 -0.828379 -1.347631 H -5.353332 0.076172 -2.617489 NMA-30water-NPT-pos-1_08499 FINAL SINGLE POINT ENERGY -248.225276318753 Magnitude (Debye) : 4.01696 C -1.876873 -1.072070 -1.620208 H -1.116020 -0.962921 -0.844865 H -1.521353 -0.537796 -2.516090 H -1.780794 -2.105841 -1.907686 C -3.319420 -0.688676 -1.256968 O -3.656696 0.300319 -0.655483 N -4.229743 -1.511615 -1.727888 H -3.853795 -2.214799 -2.356636 C -5.481603 -0.907894 -2.144867 H -6.018354 -1.619419 -2.785401 H -6.253472 -0.850666 -1.379683 H -5.346597 0.075023 -2.607820 NMA-30water-NPT-pos-1_08500 FINAL SINGLE POINT ENERGY -248.224526899326 Magnitude (Debye) : 3.97942 C -1.881899 -1.076814 -1.613240 H -1.140247 -0.947409 -0.815241 H -1.494088 -0.566104 -2.493421 H -1.760107 -2.099124 -1.911444 C -3.311186 -0.678211 -1.261561 O -3.655370 0.296368 -0.650018 N -4.228556 -1.509051 -1.729762 H -3.837786 -2.201062 -2.358597 C -5.484968 -0.904823 -2.142818 H -5.982920 -1.630278 -2.790500 H -6.269745 -0.868346 -1.403446 H -5.338769 0.069410 -2.595154 NMA-30water-NPT-pos-1_08501 FINAL SINGLE POINT ENERGY -248.223685413576 Magnitude (Debye) : 3.95720 C -1.886508 -1.081484 -1.605976 H -1.170272 -0.928114 -0.785801 H -1.469787 -0.588411 -2.469420 H -1.744178 -2.100644 -1.914989 C -3.301727 -0.668994 -1.266860 O -3.654018 0.293846 -0.643682 N -4.227706 -1.507035 -1.732198 H -3.826457 -2.189443 -2.361372 C -5.489265 -0.902715 -2.140894 H -5.943032 -1.637994 -2.801837 H -6.282682 -0.881124 -1.416286 H -5.330298 0.062321 -2.581084 NMA-30water-NPT-pos-1_08502 FINAL SINGLE POINT ENERGY -248.223239889712 Magnitude (Debye) : 3.95259 C -1.890504 -1.086151 -1.598212 H -1.205678 -0.906528 -0.757505 H -1.447521 -0.601857 -2.447223 H -1.733810 -2.110055 -1.916688 C -3.291568 -0.661325 -1.272938 O -3.652617 0.292816 -0.636502 N -4.227047 -1.505369 -1.734997 H -3.820151 -2.180577 -2.365863 C -5.494224 -0.901876 -2.139104 H -5.900950 -1.642516 -2.820170 H -6.293200 -0.889279 -1.417498 H -5.321539 0.057323 -2.567320 NMA-30water-NPT-pos-1_08503 FINAL SINGLE POINT ENERGY -248.223174307269 Magnitude (Debye) : 3.96567 C -1.893710 -1.090975 -1.589945 H -1.245194 -0.884255 -0.730708 H -1.426735 -0.605066 -2.428528 H -1.729698 -2.124629 -1.914614 C -3.281322 -0.655307 -1.279746 O -3.651096 0.293197 -0.628599 N -4.226436 -1.503867 -1.737993 H -3.819044 -2.174900 -2.372650 C -5.499670 -0.902526 -2.137398 H -5.859075 -1.643448 -2.845195 H -6.300976 -0.893546 -1.408453 H -5.312904 0.057240 -2.555018 NMA-30water-NPT-pos-1_08504 FINAL SINGLE POINT ENERGY -248.223009667973 Magnitude (Debye) : 3.99405 C -1.895935 -1.096076 -1.581368 H -1.286882 -0.862841 -0.705203 H -1.407712 -0.598528 -2.412974 H -1.732243 -2.140569 -1.907051 C -3.271647 -0.650865 -1.287117 O -3.649337 0.294784 -0.620175 N -4.225740 -1.502379 -1.741069 H -3.823205 -2.172473 -2.381788 C -5.505488 -0.904715 -2.135745 H -5.819722 -1.639927 -2.875434 H -6.304747 -0.894936 -1.392068 H -5.305070 0.062914 -2.544266 NMA-30water-NPT-pos-1_08505 FINAL SINGLE POINT ENERGY -248.222281425984 Magnitude (Debye) : 4.03387 C -1.896991 -1.101451 -1.572782 H -1.328467 -0.843661 -0.680439 H -1.391515 -0.584325 -2.398539 H -1.741358 -2.154357 -1.892927 C -3.263187 -0.647788 -1.294805 O -3.647193 0.297290 -0.611492 N -4.224847 -1.500799 -1.744169 H -3.832590 -2.172927 -2.392762 C -5.511550 -0.908295 -2.134182 H -5.785027 -1.630825 -2.908475 H -6.303073 -0.894593 -1.371896 H -5.299048 0.072877 -2.534056 NMA-30water-NPT-pos-1_08506 FINAL SINGLE POINT ENERGY -248.220928020334 Magnitude (Debye) : 4.08073 C -1.896728 -1.106951 -1.564451 H -1.367722 -0.827895 -0.655876 H -1.379451 -0.565418 -2.382618 H -1.756377 -2.163679 -1.872033 C -3.256502 -0.645796 -1.302518 O -3.644500 0.300401 -0.602834 N -4.223668 -1.499061 -1.747288 H -3.846952 -2.175554 -2.404608 C -5.517653 -0.912959 -2.132800 H -5.756895 -1.615198 -2.941472 H -6.295065 -0.893685 -1.351236 H -5.296003 0.084171 -2.522777 NMA-30water-NPT-pos-1_08507 FINAL SINGLE POINT ENERGY -248.219436786112 Magnitude (Debye) : 4.13065 C -1.895083 -1.112288 -1.556494 H -1.402792 -0.816573 -0.631320 H -1.372473 -0.544889 -2.363051 H -1.776094 -2.167914 -1.845034 C -3.252017 -0.644594 -1.309952 O -3.641103 0.303810 -0.594483 N -4.222151 -1.497125 -1.750458 H -3.865721 -2.179509 -2.416150 C -5.523519 -0.918316 -2.131693 H -5.736952 -1.592737 -2.971738 H -6.280816 -0.893334 -1.332516 H -5.296933 0.093672 -2.508867 NMA-30water-NPT-pos-1_08508 FINAL SINGLE POINT ENERGY -248.218211096060 Magnitude (Debye) : 4.18034 C -1.892111 -1.117075 -1.548831 H -1.432375 -0.810592 -0.607073 H -1.370782 -0.525376 -2.338764 H -1.798906 -2.168256 -1.813360 C -3.249989 -0.643911 -1.316822 O -3.636883 0.307253 -0.586706 N -4.220296 -1.494969 -1.753737 H -3.887946 -2.184046 -2.426294 C -5.528825 -0.923968 -2.130915 H -5.726483 -1.564065 -2.997279 H -6.261545 -0.894564 -1.316975 H -5.302412 0.099180 -2.491289 NMA-30water-NPT-pos-1_08509 FINAL SINGLE POINT ENERGY -248.217327322186 Magnitude (Debye) : 4.22696 C -1.888003 -1.120884 -1.541212 H -1.455711 -0.810668 -0.583834 H -1.373658 -0.508703 -2.310037 H -1.823028 -2.167388 -1.778965 C -3.250503 -0.643512 -1.322871 O -3.631778 0.310515 -0.579742 N -4.218177 -1.492590 -1.757202 H -3.912314 -2.188710 -2.434243 C -5.533267 -0.929560 -2.130458 H -5.726378 -1.530793 -3.017153 H -6.239471 -0.898278 -1.304609 H -5.312475 0.099999 -2.469728 NMA-30water-NPT-pos-1_08510 FINAL SINGLE POINT ENERGY -248.216623823886 Magnitude (Debye) : 4.26763 C -1.883075 -1.123360 -1.533276 H -1.472474 -0.817218 -0.562402 H -1.379476 -0.495669 -2.278509 H -1.846755 -2.168528 -1.743957 C -3.253483 -0.643208 -1.327874 O -3.625797 0.313434 -0.573800 N -4.215943 -1.489994 -1.760947 H -3.937244 -2.193429 -2.439608 C -5.536608 -0.934819 -2.130239 H -5.737080 -1.495329 -3.031570 H -6.217440 -0.905245 -1.294386 H -5.326612 0.097094 -2.444574 NMA-30water-NPT-pos-1_08511 FINAL SINGLE POINT ENERGY -248.216095986184 Magnitude (Debye) : 4.29930 C -1.877742 -1.124358 -1.524636 H -1.482637 -0.830235 -0.543346 H -1.385875 -0.486014 -2.246946 H -1.868654 -2.173924 -1.710203 C -3.258702 -0.642847 -1.331638 O -3.619001 0.315895 -0.569053 N -4.213800 -1.487203 -1.765081 H -3.961039 -2.198485 -2.442382 C -5.538715 -0.939569 -2.130098 H -5.758536 -1.460458 -3.041632 H -6.198337 -0.916107 -1.284769 H -5.343883 0.092871 -2.416748 NMA-30water-NPT-pos-1_08512 FINAL SINGLE POINT ENERGY -248.215986029175 Magnitude (Debye) : 4.31903 C -1.872477 -1.124039 -1.514958 H -1.486379 -0.849215 -0.526768 H -1.390156 -0.478667 -2.218699 H -1.887595 -2.183582 -1.679110 C -3.265809 -0.642314 -1.334001 O -3.611502 0.317823 -0.565627 N -4.211990 -1.484250 -1.769724 H -3.982067 -2.204374 -2.442796 C -5.539596 -0.943739 -2.129814 H -5.790130 -1.428743 -3.048687 H -6.184387 -0.931389 -1.274472 H -5.363132 0.090533 -2.387409 NMA-30water-NPT-pos-1_08513 FINAL SINGLE POINT ENERGY -248.216562422218 Magnitude (Debye) : 4.32484 C -1.867742 -1.122813 -1.504030 H -1.484029 -0.873172 -0.512251 H -1.389948 -0.472424 -2.196755 H -1.902667 -2.195177 -1.651704 C -3.274351 -0.641537 -1.334838 O -3.603442 0.319181 -0.563592 N -4.210762 -1.481192 -1.775008 H -3.998937 -2.211591 -2.441124 C -5.539418 -0.947323 -2.129156 H -5.830567 -1.401929 -3.053450 H -6.176611 -0.951457 -1.263158 H -5.383293 0.092980 -2.357598 NMA-30water-NPT-pos-1_08514 FINAL SINGLE POINT ENERGY -248.217900744781 Magnitude (Debye) : 4.31637 C -1.863920 -1.121156 -1.491815 H -1.476052 -0.900730 -0.499009 H -1.383976 -0.466888 -2.182637 H -1.913138 -2.205230 -1.628827 C -3.283798 -0.640499 -1.334078 O -3.594985 0.319983 -0.562959 N -4.210341 -1.478095 -1.781070 H -4.010617 -2.220421 -2.437508 C -5.538491 -0.950313 -2.127935 H -5.877718 -1.380615 -3.055395 H -6.174667 -0.976421 -1.251698 H -5.403638 0.101532 -2.327943 NMA-30water-NPT-pos-1_08515 FINAL SINGLE POINT ENERGY -248.219613760705 Magnitude (Debye) : 4.29514 C -1.861238 -1.119418 -1.478462 H -1.463086 -0.930284 -0.486199 H -1.372520 -0.463067 -2.175751 H -1.918505 -2.210595 -1.611256 C -3.293575 -0.639256 -1.331709 O -3.586308 0.320291 -0.563672 N -4.210888 -1.475033 -1.788030 H -4.016503 -2.230792 -2.431893 C -5.537229 -0.952636 -2.126039 H -5.928612 -1.364385 -3.052869 H -6.177138 -1.006025 -1.241813 H -5.423834 0.115194 -2.298595 NMA-30water-NPT-pos-1_08516 FINAL SINGLE POINT ENERGY -248.221256975009 Magnitude (Debye) : 4.26435 C -1.859755 -1.117750 -1.464241 H -1.446021 -0.960170 -0.473297 H -1.357218 -0.463078 -2.173681 H -1.918584 -2.209495 -1.599692 C -3.303090 -0.637951 -1.327800 O -3.577587 0.320232 -0.565611 N -4.212470 -1.472061 -1.795977 H -4.016423 -2.242264 -2.424073 C -5.536083 -0.954150 -2.123409 H -5.979702 -1.352246 -3.043915 H -6.182066 -1.039596 -1.235352 H -5.443779 0.131007 -2.269408 NMA-30water-NPT-pos-1_08517 FINAL SINGLE POINT ENERGY -248.222692141677 Magnitude (Debye) : 4.22790 C -1.859396 -1.116135 -1.449447 H -1.426077 -0.988805 -0.460356 H -1.340388 -0.469170 -2.173185 H -1.913566 -2.201944 -1.594695 C -3.311786 -0.636830 -1.322502 O -3.569004 0.319990 -0.568596 N -4.215050 -1.469208 -1.804943 H -4.010625 -2.254135 -2.413834 C -5.535492 -0.954698 -2.120003 H -6.027388 -1.343124 -3.027262 H -6.187511 -1.076096 -1.233594 H -5.463404 0.145232 -2.240206 NMA-30water-NPT-pos-1_08518 FINAL SINGLE POINT ENERGY -248.224083442950 Magnitude (Debye) : 4.18945 C -1.860007 -1.114481 -1.434322 H -1.404800 -1.014785 -0.448004 H -1.324293 -0.482768 -2.171251 H -1.904000 -2.189697 -1.596625 C -3.319190 -0.636223 -1.316046 O -3.560751 0.319800 -0.572409 N -4.218498 -1.466461 -1.814907 H -3.999746 -2.265617 -2.401111 C -5.535837 -0.954177 -2.115779 H -6.068597 -1.336206 -3.003037 H -6.191969 -1.114273 -1.236790 H -5.482557 0.154638 -2.210950 NMA-30water-NPT-pos-1_08519 FINAL SINGLE POINT ENERGY -248.225482333511 Magnitude (Debye) : 4.15143 C -1.861408 -1.112695 -1.419029 H -1.383950 -1.036942 -0.437174 H -1.310641 -0.503913 -2.165798 H -1.890720 -2.175747 -1.605573 C -3.324953 -0.636514 -1.308726 O -3.553023 0.319922 -0.576808 N -4.222609 -1.463770 -1.825787 H -3.984759 -2.276010 -2.386091 C -5.537407 -0.952586 -2.110681 H -6.101256 -1.331110 -2.973048 H -6.194605 -1.152835 -1.244002 H -5.501021 0.157390 -2.181761 NMA-30water-NPT-pos-1_08520 FINAL SINGLE POINT ENERGY -248.226653800381 Magnitude (Debye) : 4.11547 C -1.863440 -1.110779 -1.403668 H -1.365286 -1.054404 -0.428678 H -1.300303 -0.531126 -2.156022 H -1.874740 -2.163372 -1.621253 C -3.328865 -0.638090 -1.300866 O -3.546010 0.320607 -0.581556 N -4.227125 -1.461053 -1.837453 H -3.966916 -2.284832 -2.369237 C -5.540369 -0.950045 -2.104644 H -6.124553 -1.327908 -2.940672 H -6.195296 -1.190639 -1.253217 H -5.518564 0.153486 -2.152872 NMA-30water-NPT-pos-1_08521 FINAL SINGLE POINT ENERGY -248.227221414441 Magnitude (Debye) : 4.08261 C -1.865999 -1.108907 -1.388317 H -1.350320 -1.066644 -0.422827 H -1.293218 -0.561567 -2.142478 H -1.857153 -2.154887 -1.642807 C -3.330860 -0.641273 -1.292775 O -3.539887 0.322062 -0.586445 N -4.231754 -1.458198 -1.849740 H -3.947677 -2.291895 -2.351236 C -5.544764 -0.946800 -2.097591 H -6.138943 -1.327024 -2.910392 H -6.194499 -1.226816 -1.261732 H -5.535020 0.144814 -2.124534 NMA-30water-NPT-pos-1_08522 FINAL SINGLE POINT ENERGY -248.226975895672 Magnitude (Debye) : 4.05416 C -1.869043 -1.107456 -1.373076 H -1.340096 -1.073516 -0.419179 H -1.288490 -0.591448 -2.126876 H -1.839102 -2.150724 -1.668593 C -3.331007 -0.646273 -1.284717 O -3.534789 0.324419 -0.591311 N -4.236194 -1.455077 -1.862461 H -3.928629 -2.297302 -2.332903 C -5.550527 -0.943211 -2.089453 H -6.145791 -1.328967 -2.886919 H -6.192943 -1.260776 -1.266790 H -5.550338 0.134821 -2.096929 NMA-30water-NPT-pos-1_08523 FINAL SINGLE POINT ENERGY -248.226332492700 Magnitude (Debye) : 4.03218 C -1.872569 -1.106949 -1.358120 H -1.335054 -1.075253 -0.416493 H -1.284783 -0.616719 -2.111494 H -1.821756 -2.149465 -1.696147 C -3.329483 -0.653146 -1.276882 O -3.530809 0.327708 -0.596055 N -4.240146 -1.451548 -1.875417 H -3.911403 -2.301381 -2.315073 C -5.557555 -0.939723 -2.080192 H -6.146644 -1.333900 -2.873964 H -6.191252 -1.292092 -1.266322 H -5.564601 0.127618 -2.070115 NMA-30water-NPT-pos-1_08524 FINAL SINGLE POINT ENERGY -248.226024912495 Magnitude (Debye) : 4.01960 C -1.876562 -1.107902 -1.343725 H -1.335019 -1.072399 -0.412917 H -1.281007 -0.633901 -2.098237 H -1.806255 -2.148767 -1.722479 C -3.326549 -0.661782 -1.269382 O -3.527980 0.331858 -0.600647 N -4.243331 -1.447468 -1.888401 H -3.897566 -2.304591 -2.298528 C -5.565764 -0.936794 -2.069842 H -6.142421 -1.341177 -2.873034 H -6.189646 -1.320313 -1.259536 H -5.578006 0.126508 -2.044044 NMA-30water-NPT-pos-1_08525 FINAL SINGLE POINT ENERGY -248.226416795370 Magnitude (Debye) : 4.01944 C -1.880925 -1.110680 -1.330264 H -1.339366 -1.065712 -0.406438 H -1.277027 -0.640801 -2.087689 H -1.793560 -2.146469 -1.744596 C -3.322514 -0.671918 -1.262256 O -3.526282 0.336707 -0.605114 N -4.245500 -1.442690 -1.901206 H -3.888515 -2.307431 -2.283949 C -5.575102 -0.934782 -2.058530 H -6.133061 -1.349166 -2.882900 H -6.187883 -1.344845 -1.247065 H -5.590784 0.132443 -2.018650 NMA-30water-NPT-pos-1_08526 FINAL SINGLE POINT ENERGY -248.227263404288 Magnitude (Debye) : 4.03340 C -1.885450 -1.115422 -1.318134 H -1.347368 -1.056066 -0.395533 H -1.273926 -0.636793 -2.078770 H -1.784298 -2.141347 -1.760027 C -3.317718 -0.683170 -1.255487 O -3.525642 0.342017 -0.609533 N -4.246453 -1.437078 -1.913622 H -3.885382 -2.310357 -2.271883 C -5.585509 -0.933870 -2.046450 H -6.117937 -1.355570 -2.900089 H -6.185470 -1.365020 -1.230614 H -5.603132 0.143475 -1.993977 NMA-30water-NPT-pos-1_08527 FINAL SINGLE POINT ENERGY -248.228149055052 Magnitude (Debye) : 4.06098 C -1.889832 -1.122030 -1.307644 H -1.358574 -1.044404 -0.379795 H -1.273618 -0.622620 -2.069224 H -1.778645 -2.133447 -1.767211 C -3.312524 -0.695064 -1.249024 O -3.525960 0.347505 -0.614010 N -4.246062 -1.430520 -1.925454 H -3.888960 -2.313721 -2.262722 C -5.596848 -0.934057 -2.033835 H -6.096642 -1.358083 -2.920066 H -6.181982 -1.380309 -1.212342 H -5.615193 0.155645 -1.970217 NMA-30water-NPT-pos-1_08528 FINAL SINGLE POINT ENERGY -248.228900542551 Magnitude (Debye) : 4.09847 C -1.893737 -1.130204 -1.298910 H -1.372992 -1.031753 -0.360187 H -1.278127 -0.599961 -2.056527 H -1.776268 -2.124178 -1.765731 C -3.307303 -0.707086 -1.242803 O -3.527125 0.352867 -0.618666 N -4.244288 -1.422946 -1.936531 H -3.899675 -2.317720 -2.256673 C -5.608867 -0.935225 -2.020923 H -6.069605 -1.355001 -2.938466 H -6.177340 -1.390580 -1.194225 H -5.627076 0.164642 -1.947652 NMA-30water-NPT-pos-1_08529 FINAL SINGLE POINT ENERGY -248.229393690117 Magnitude (Debye) : 4.13967 C -1.896875 -1.139479 -1.291808 H -1.390955 -1.019234 -0.338744 H -1.288970 -0.571017 -2.038687 H -1.776334 -2.116224 -1.756389 C -3.302430 -0.718710 -1.236759 O -3.529030 0.357801 -0.623617 N -4.241189 -1.414342 -1.946718 H -3.917582 -2.322328 -2.253725 C -5.621199 -0.937197 -2.007937 H -6.038306 -1.345570 -2.951984 H -6.171945 -1.396294 -1.177605 H -5.638887 0.167226 -1.926545 NMA-30water-NPT-pos-1_08530 FINAL SINGLE POINT ENERGY -248.229550077450 Magnitude (Debye) : 4.17715 C -1.899070 -1.149282 -1.286021 H -1.412760 -1.008043 -0.317868 H -1.306791 -0.538190 -2.014700 H -1.777609 -2.113138 -1.741052 C -3.298263 -0.729446 -1.230837 O -3.531582 0.362030 -0.628962 N -4.236915 -1.404767 -1.955922 H -3.942364 -2.327240 -2.253631 C -5.633396 -0.939792 -1.995075 H -6.005157 -1.330074 -2.958890 H -6.166670 -1.398561 -1.162982 H -5.650744 0.162030 -1.907030 NMA-30water-NPT-pos-1_08531 FINAL SINGLE POINT ENERGY -248.229209636444 Magnitude (Debye) : 4.20398 C -1.900292 -1.159034 -1.281125 H -1.438306 -0.999355 -0.299566 H -1.331233 -0.503827 -1.984710 H -1.778684 -2.118351 -1.722114 C -3.295113 -0.738870 -1.225001 O -3.534694 0.365318 -0.634773 N -4.231701 -1.394347 -1.964099 H -3.973324 -2.331836 -2.255913 C -5.644964 -0.942851 -1.982488 H -5.973197 -1.309744 -2.959229 H -6.162704 -1.399049 -1.150065 H -5.662775 0.149836 -1.889043 NMA-30water-NPT-pos-1_08532 FINAL SINGLE POINT ENERGY -248.228096761195 Magnitude (Debye) : 4.21540 C -1.900655 -1.168299 -1.276709 H -1.466896 -0.994212 -0.284878 H -1.360959 -0.469982 -1.949963 H -1.778308 -2.133619 -1.701655 C -3.293219 -0.746655 -1.219235 O -3.538293 0.367486 -0.641077 N -4.225850 -1.383276 -1.971245 H -4.009373 -2.335198 -2.259910 C -5.655419 -0.946266 -1.970256 H -5.945691 -1.286538 -2.954710 H -6.161272 -1.399729 -1.138080 H -5.675099 0.133455 -1.872257 NMA-30water-NPT-pos-1_08533 FINAL SINGLE POINT ENERGY -248.226002498501 Magnitude (Debye) : 4.20972 C -1.900384 -1.176920 -1.272469 H -1.497227 -0.993408 -0.273639 H -1.393792 -0.438207 -1.912596 H -1.775698 -2.157695 -1.680740 C -3.292725 -0.752594 -1.213550 O -3.542307 0.368430 -0.647865 N -4.219715 -1.371794 -1.977395 H -4.049020 -2.336241 -2.264863 C -5.664331 -0.949988 -1.958379 H -5.925662 -1.262770 -2.948166 H -6.163277 -1.402477 -1.126301 H -5.687831 0.117129 -1.856090 NMA-30water-NPT-pos-1_08534 FINAL SINGLE POINT ENERGY -248.223046421893 Magnitude (Debye) : 4.18806 C -1.899768 -1.185018 -1.268220 H -1.527555 -0.997415 -0.264557 H -1.427011 -0.409481 -1.875244 H -1.770633 -2.186392 -1.659432 C -3.293664 -0.756609 -1.207982 O -3.546671 0.368125 -0.655084 N -4.213686 -1.360158 -1.982610 H -4.090390 -2.333946 -2.270029 C -5.671380 -0.954006 -1.946791 H -5.915424 -1.240604 -2.942515 H -6.168973 -1.408655 -1.114589 H -5.701078 0.105279 -1.839792 NMA-30water-NPT-pos-1_08535 FINAL SINGLE POINT ENERGY -248.219832974725 Magnitude (Debye) : 4.15334 C -1.899116 -1.192867 -1.263859 H -1.555989 -1.006367 -0.255637 H -1.457791 -0.384369 -1.840501 H -1.763332 -2.214126 -1.637424 C -3.295953 -0.758753 -1.202597 O -3.551322 0.366636 -0.662640 N -4.208169 -1.348615 -1.986973 H -4.131303 -2.327655 -2.274816 C -5.676376 -0.958273 -1.935425 H -5.916212 -1.221570 -2.939448 H -6.177806 -1.418844 -1.103674 H -5.714925 0.100787 -1.822648 NMA-30water-NPT-pos-1_08536 FINAL SINGLE POINT ENERGY -248.216972474440 Magnitude (Debye) : 4.10916 C -1.898712 -1.200704 -1.259303 H -1.580843 -1.020120 -0.244894 H -1.483646 -0.363397 -1.810370 H -1.754248 -2.235832 -1.614695 C -3.299410 -0.759195 -1.197482 O -3.556207 0.364111 -0.670410 N -4.203568 -1.337377 -1.990580 H -4.169409 -2.317346 -2.278876 C -5.679283 -0.962621 -1.924277 H -5.928044 -1.206318 -2.938550 H -6.188534 -1.432843 -1.094987 H -5.729392 0.103644 -1.804195 NMA-30water-NPT-pos-1_08537 FINAL SINGLE POINT ENERGY -248.214775912600 Magnitude (Debye) : 4.05916 C -1.898778 -1.208602 -1.254433 H -1.600942 -1.038346 -0.231143 H -1.502729 -0.347427 -1.785924 H -1.743894 -2.248295 -1.591830 C -3.303784 -0.758197 -1.192751 O -3.561289 0.360770 -0.678240 N -4.200269 -1.326604 -1.993543 H -4.202403 -2.303783 -2.282154 C -5.680205 -0.966750 -1.913438 H -5.949813 -1.194732 -2.937449 H -6.199534 -1.449899 -1.090160 H -5.744366 0.110993 -1.784324 NMA-30water-NPT-pos-1_08538 FINAL SINGLE POINT ENERGY -248.213342628940 Magnitude (Debye) : 4.00713 C -1.899477 -1.216419 -1.249059 H -1.615784 -1.060596 -0.214504 H -1.513905 -0.337738 -1.767290 H -1.732726 -2.250767 -1.570059 C -3.308786 -0.756100 -1.188537 O -3.566555 0.356897 -0.685951 N -4.198621 -1.316408 -1.995985 H -4.228260 -2.288493 -2.284878 C -5.679375 -0.970299 -1.903063 H -5.979564 -1.186254 -2.932875 H -6.209182 -1.469053 -1.090454 H -5.759573 0.118512 -1.763206 NMA-30water-NPT-pos-1_08539 FINAL SINGLE POINT ENERGY -248.212783314173 Magnitude (Debye) : 3.95666 C -1.900921 -1.223830 -1.242924 H -1.625499 -1.086290 -0.196349 H -1.516657 -0.335728 -1.753902 H -1.721064 -2.245061 -1.551142 C -3.314125 -0.753291 -1.184995 O -3.572015 0.352824 -0.693349 N -4.198912 -1.306865 -1.998042 H -4.245440 -2.273514 -2.287505 C -5.677120 -0.972943 -1.893329 H -6.014848 -1.180194 -2.921938 H -6.216154 -1.489452 -1.096347 H -5.774603 0.122114 -1.741130 NMA-30water-NPT-pos-1_08540 FINAL SINGLE POINT ENERGY -248.213314148738 Magnitude (Debye) : 3.91173 C -1.903199 -1.230406 -1.235740 H -1.630676 -1.114671 -0.178729 H -1.510944 -0.342429 -1.744844 H -1.709049 -2.235133 -1.537154 C -3.319530 -0.750183 -1.182291 O -3.577698 0.348907 -0.700226 N -4.201350 -1.298039 -1.999855 H -4.252989 -2.260901 -2.290585 C -5.673808 -0.974468 -1.884383 H -6.053076 -1.175900 -2.903049 H -6.219616 -1.510548 -1.107347 H -5.788987 0.119141 -1.718330 NMA-30water-NPT-pos-1_08541 FINAL SINGLE POINT ENERGY -248.215079298694 Magnitude (Debye) : 3.87561 C -1.906376 -1.235748 -1.227253 H -1.632142 -1.144785 -0.163627 H -1.497080 -0.358081 -1.739127 H -1.696743 -2.225919 -1.530103 C -3.324768 -0.747179 -1.180594 O -3.583632 0.345510 -0.706377 N -4.206030 -1.290015 -2.001563 H -4.250553 -2.252084 -2.294574 C -5.669807 -0.974803 -1.876317 H -6.091838 -1.172811 -2.876349 H -6.219259 -1.532177 -1.122036 H -5.802288 0.108924 -1.694865 NMA-30water-NPT-pos-1_08542 FINAL SINGLE POINT ENERGY -248.217972561924 Magnitude (Debye) : 3.85028 C -1.910480 -1.239651 -1.217326 H -1.630778 -1.175551 -0.152353 H -1.475657 -0.381945 -1.735862 H -1.684446 -2.221390 -1.531356 C -3.329657 -0.744633 -1.180064 O -3.589839 0.342971 -0.711612 N -4.212924 -1.282927 -2.003307 H -4.238358 -2.247316 -2.299658 C -5.665440 -0.974041 -1.869148 H -6.129185 -1.170453 -2.843721 H -6.215206 -1.554501 -1.138324 H -5.814200 0.092877 -1.670524 NMA-30water-NPT-pos-1_08543 FINAL SINGLE POINT ENERGY -248.221189782010 Magnitude (Debye) : 3.83617 C -1.915465 -1.242244 -1.206008 H -1.627390 -1.205885 -0.145208 H -1.447522 -0.412421 -1.734299 H -1.673128 -2.222669 -1.541039 C -3.334079 -0.742808 -1.180833 O -3.596319 0.341570 -0.715776 N -4.221862 -1.276959 -2.005211 H -4.217221 -2.245510 -2.305692 C -5.660974 -0.972430 -1.862814 H -6.163802 -1.168412 -2.808446 H -6.207784 -1.577813 -1.153853 H -5.824612 0.074206 -1.644775 NMA-30water-NPT-pos-1_08544 FINAL SINGLE POINT ENERGY -248.223725858340 Magnitude (Debye) : 3.83298 C -1.921186 -1.243968 -1.193564 H -1.622646 -1.234840 -0.141438 H -1.413830 -0.447449 -1.733712 H -1.664580 -2.227677 -1.557811 C -3.337982 -0.741827 -1.182987 O -3.603039 0.341490 -0.718766 N -4.232516 -1.272312 -2.007374 H -4.188588 -2.244568 -2.312286 C -5.656629 -0.970337 -1.857185 H -6.195008 -1.166273 -2.774510 H -6.197258 -1.602257 -1.166495 H -5.833597 0.057078 -1.616819 NMA-30water-NPT-pos-1_08545 FINAL SINGLE POINT ENERGY -248.225064032580 Magnitude (Debye) : 3.84071 C -1.927413 -1.245399 -1.180445 H -1.617071 -1.261725 -0.139439 H -1.376177 -0.485014 -1.733202 H -1.661077 -2.232612 -1.579199 C -3.341384 -0.741644 -1.186546 O -3.609931 0.342791 -0.720544 N -4.244407 -1.269158 -2.009855 H -4.154542 -2.242083 -2.319005 C -5.652618 -0.968163 -1.852088 H -6.222524 -1.163514 -2.745642 H -6.183659 -1.627537 -1.174778 H -5.841258 0.045195 -1.585848 NMA-30water-NPT-pos-1_08546 FINAL SINGLE POINT ENERGY -248.225302124391 Magnitude (Debye) : 3.85990 C -1.933869 -1.247053 -1.167217 H -1.611123 -1.286159 -0.137200 H -1.336694 -0.523482 -1.731549 H -1.664763 -2.233916 -1.602263 C -3.344375 -0.742035 -1.191459 O -3.616899 0.345394 -0.721137 N -4.256937 -1.267589 -2.012668 H -4.117670 -2.236114 -2.325606 C -5.649219 -0.966228 -1.847336 H -6.246077 -1.159422 -2.724358 H -6.166828 -1.652785 -1.178129 H -5.847465 0.040187 -1.551500 NMA-30water-NPT-pos-1_08547 FINAL SINGLE POINT ENERGY -248.224641647292 Magnitude (Debye) : 3.89051 C -1.940276 -1.249276 -1.154451 H -1.605341 -1.308073 -0.132926 H -1.297974 -0.561605 -1.727275 H -1.677174 -2.229556 -1.624232 C -3.347104 -0.742625 -1.197597 O -3.623840 0.349105 -0.720636 N -4.269447 -1.267592 -2.015784 H -4.080791 -2.225771 -2.332217 C -5.646802 -0.964691 -1.842751 H -6.265102 -1.153096 -2.711431 H -6.146669 -1.676649 -1.176856 H -5.851677 0.040833 -1.514284 NMA-30water-NPT-pos-1_08548 FINAL SINGLE POINT ENERGY -248.223294770280 Magnitude (Debye) : 3.93058 C -1.946392 -1.252235 -1.142616 H -1.600506 -1.327633 -0.125648 H -1.262726 -0.598267 -1.718940 H -1.698987 -2.219452 -1.642946 C -3.349763 -0.742943 -1.204773 O -3.630658 0.353645 -0.719177 N -4.281286 -1.269038 -2.019142 H -4.046604 -2.211474 -2.339407 C -5.645800 -0.963564 -1.838182 H -6.278755 -1.143594 -2.706004 H -6.123472 -1.697584 -1.171939 H -5.853032 0.043745 -1.475627 NMA-30water-NPT-pos-1_08549 FINAL SINGLE POINT ENERGY -248.221637680756 Magnitude (Debye) : 3.97591 C -1.952056 -1.255949 -1.132000 H -1.597734 -1.345145 -0.115516 H -1.233320 -0.632239 -1.705504 H -1.729973 -2.205414 -1.657139 C -3.352552 -0.742488 -1.212754 O -3.637277 0.358696 -0.716929 N -4.291870 -1.271695 -2.022654 H -4.017354 -2.194903 -2.348141 C -5.646609 -0.962786 -1.833514 H -6.286223 -1.130171 -2.706175 H -6.098132 -1.714222 -1.164704 H -5.850664 0.044962 -1.437505 NMA-30water-NPT-pos-1_08550 FINAL SINGLE POINT ENERGY -248.220233787691 Magnitude (Debye) : 4.02026 C -1.957217 -1.260315 -1.122676 H -1.598389 -1.360985 -0.103626 H -1.211362 -0.662097 -1.686617 H -1.769083 -2.190779 -1.666578 C -3.355646 -0.740790 -1.221277 O -3.643637 0.363945 -0.714068 N -4.300728 -1.275251 -2.026210 H -3.994611 -2.178579 -2.359605 C -5.649477 -0.962287 -1.828679 H -6.287127 -1.112451 -2.709735 H -6.072193 -1.725701 -1.156491 H -5.844017 0.041396 -1.401905 NMA-30water-NPT-pos-1_08551 FINAL SINGLE POINT ENERGY -248.219618901099 Magnitude (Debye) : 4.05707 C -1.961952 -1.265156 -1.114546 H -1.603859 -1.375581 -0.091495 H -1.197450 -0.686328 -1.662744 H -1.814655 -2.179728 -1.671968 C -3.359172 -0.737465 -1.230074 O -3.649696 0.369115 -0.710763 N -4.307529 -1.279370 -2.029692 H -3.979259 -2.165144 -2.374935 C -5.654433 -0.962026 -1.823668 H -6.281803 -1.090512 -2.714771 H -6.047718 -1.731914 -1.148359 H -5.833025 0.031651 -1.370363 NMA-30water-NPT-pos-1_08552 FINAL SINGLE POINT ENERGY -248.220146373439 Magnitude (Debye) : 4.08089 C -1.966462 -1.270285 -1.107417 H -1.615273 -1.389405 -0.080456 H -1.191119 -0.703531 -1.635128 H -1.864716 -2.176141 -1.674489 C -3.363192 -0.732255 -1.238886 O -3.655424 0.373988 -0.707173 N -4.312083 -1.283746 -2.032989 H -3.971678 -2.156502 -2.394876 C -5.661272 -0.962011 -1.818527 H -6.271387 -1.064829 -2.720031 H -6.027036 -1.733594 -1.140917 H -5.818133 0.016283 -1.343658 NMA-30water-NPT-pos-1_08553 FINAL SINGLE POINT ENERGY -248.221740585866 Magnitude (Debye) : 4.08842 C -1.971044 -1.275601 -1.101118 H -1.633289 -1.402968 -0.071219 H -1.190999 -0.712657 -1.605590 H -1.917234 -2.182133 -1.674968 C -3.367689 -0.725041 -1.247480 O -3.660801 0.378413 -0.703433 N -4.314329 -1.288155 -2.036012 H -3.972002 -2.153157 -2.419474 C -5.669578 -0.962302 -1.813354 H -6.257677 -1.036159 -2.725044 H -6.012431 -1.732218 -1.134320 H -5.800204 -0.002338 -1.321659 NMA-30water-NPT-pos-1_08554 FINAL SINGLE POINT ENERGY -248.223768082367 Magnitude (Debye) : 4.07905 C -1.976053 -1.281151 -1.095596 H -1.657997 -1.416772 -0.063707 H -1.195209 -0.713248 -1.576172 H -1.970148 -2.197028 -1.673196 C -3.372572 -0.715850 -1.255656 O -3.665808 0.382301 -0.699657 N -4.314321 -1.292467 -2.038700 H -3.980220 -2.154068 -2.447948 C -5.678795 -0.963006 -1.808289 H -6.242824 -1.005383 -2.729967 H -6.005838 -1.729697 -1.128453 H -5.780327 -0.020544 -1.303382 NMA-30water-NPT-pos-1_08555 FINAL SINGLE POINT ENERGY -248.225712229761 Magnitude (Debye) : 4.05485 C -1.981860 -1.287094 -1.090936 H -1.688953 -1.431238 -0.057162 H -1.201966 -0.705690 -1.548663 H -2.021224 -2.217591 -1.667987 C -3.377686 -0.704851 -1.263262 O -3.670439 0.385625 -0.695930 N -4.312237 -1.296632 -2.041025 H -3.996059 -2.157090 -2.478834 C -5.688320 -0.964243 -1.803483 H -6.228930 -0.973369 -2.735204 H -6.008590 -1.727876 -1.123269 H -5.759592 -0.034406 -1.287381 NMA-30water-NPT-pos-1_08556 FINAL SINGLE POINT ENERGY -248.227329428489 Magnitude (Debye) : 4.01994 C -1.988793 -1.293587 -1.087309 H -1.725320 -1.446607 -0.050515 H -1.210201 -0.691405 -1.524159 H -2.068041 -2.239393 -1.657949 C -3.382832 -0.692335 -1.270193 O -3.674703 0.388411 -0.692314 N -4.308398 -1.300638 -2.042981 H -4.018765 -2.159753 -2.510333 C -5.697613 -0.966074 -1.799062 H -6.217650 -0.940892 -2.740912 H -6.021259 -1.727979 -1.119143 H -5.738930 -0.041186 -1.272474 NMA-30water-NPT-pos-1_08557 FINAL SINGLE POINT ENERGY -248.228489062275 Magnitude (Debye) : 3.97937 C -1.997086 -1.300672 -1.084874 H -1.766068 -1.462851 -0.042897 H -1.219855 -0.672866 -1.502879 H -2.108242 -2.258376 -1.642328 C -3.387803 -0.678701 -1.276404 O -3.678639 0.390736 -0.688841 N -4.303263 -1.304472 -2.044569 H -4.046971 -2.160009 -2.540727 C -5.706258 -0.968425 -1.795084 H -6.209946 -0.908637 -2.746621 H -6.043596 -1.730235 -1.117060 H -5.719110 -0.040544 -1.258442 NMA-30water-NPT-pos-1_08558 FINAL SINGLE POINT ENERGY -248.228814448765 Magnitude (Debye) : 3.93766 C -2.006854 -1.308222 -1.083683 H -1.810129 -1.479605 -0.034115 H -1.231650 -0.653270 -1.484330 H -2.139889 -2.271934 -1.621482 C -3.392394 -0.664427 -1.281906 O -3.682299 0.392722 -0.685514 N -4.297396 -1.308088 -2.045777 H -4.078718 -2.156706 -2.568748 C -5.713976 -0.971078 -1.791537 H -6.206056 -0.877251 -2.751191 H -6.074575 -1.733874 -1.118484 H -5.700884 -0.034647 -1.246167 NMA-30water-NPT-pos-1_08559 FINAL SINGLE POINT ENERGY -248.227971560971 Magnitude (Debye) : 3.89860 C -2.018111 -1.315951 -1.083617 H -1.856465 -1.496160 -0.024837 H -1.246471 -0.635937 -1.467692 H -2.161772 -2.279449 -1.596998 C -3.396419 -0.650046 -1.286764 O -3.685744 0.394524 -0.682306 N -4.291401 -1.311398 -2.046565 H -4.111643 -2.149732 -2.593770 C -5.720588 -0.973729 -1.788377 H -6.205663 -0.847381 -2.753145 H -6.112546 -1.737505 -1.124971 H -5.685081 -0.027102 -1.237075 NMA-30water-NPT-pos-1_08560 FINAL SINGLE POINT ENERGY -248.225963904915 Magnitude (Debye) : 3.86551 C -2.030807 -1.323452 -1.084384 H -1.904036 -1.511552 -0.016380 H -1.264731 -0.623661 -1.452184 H -2.173560 -2.282433 -1.571561 C -3.399729 -0.636118 -1.291089 O -3.689030 0.396321 -0.679166 N -4.285866 -1.314273 -2.046862 H -4.143245 -2.139861 -2.615825 C -5.725995 -0.976066 -1.785570 H -6.208160 -0.819654 -2.751201 H -6.155444 -1.739660 -1.137701 H -5.672576 -0.021524 -1.232341 NMA-30water-NPT-pos-1_08561 FINAL SINGLE POINT ENERGY -248.223226299606 Magnitude (Debye) : 3.84115 C -2.044871 -1.330255 -1.085569 H -1.951766 -1.524739 -0.010211 H -1.285934 -0.618207 -1.437290 H -2.175765 -2.284218 -1.548596 C -3.402224 -0.623184 -1.295020 O -3.692204 0.398287 -0.676035 N -4.281321 -1.316576 -2.046578 H -4.171155 -2.128338 -2.635417 C -5.730157 -0.977847 -1.783120 H -6.212886 -0.794593 -2.744775 H -6.201016 -1.739270 -1.157137 H -5.664137 -0.020445 -1.232313 NMA-30water-NPT-pos-1_08562 FINAL SINGLE POINT ENERGY -248.220428599962 Magnitude (Debye) : 3.82812 C -2.060234 -1.335928 -1.086738 H -1.998550 -1.534799 -0.007404 H -1.308506 -0.620018 -1.422837 H -2.169476 -2.288882 -1.531566 C -3.403872 -0.611730 -1.298705 O -3.695293 0.400576 -0.672859 N -4.278197 -1.318193 -2.045630 H -4.193370 -2.116354 -2.653196 C -5.733075 -0.978935 -1.781071 H -6.219273 -0.772512 -2.734266 H -6.246997 -1.735926 -1.182909 H -5.660279 -0.024763 -1.236256 NMA-30water-NPT-pos-1_08563 FINAL SINGLE POINT ENERGY -248.218190523952 Magnitude (Debye) : 3.82795 C -2.076852 -1.340227 -1.087549 H -2.043321 -1.541132 -0.008270 H -1.329889 -0.628187 -1.408973 H -2.155950 -2.299306 -1.522951 C -3.404713 -0.602132 -1.302276 O -3.698291 0.403285 -0.669605 N -4.276814 -1.319058 -2.043962 H -4.208384 -2.104600 -2.669627 C -5.734775 -0.979317 -1.779505 H -6.226889 -0.753436 -2.721085 H -6.291263 -1.729937 -1.213885 H -5.661145 -0.033595 -1.242350 NMA-30water-NPT-pos-1_08564 FINAL SINGLE POINT ENERGY -248.216562584892 Magnitude (Debye) : 3.84027 C -2.094683 -1.343235 -1.087857 H -2.085143 -1.543600 -0.012221 H -1.346957 -0.640747 -1.396027 H -2.136377 -2.315247 -1.523366 C -3.404871 -0.594625 -1.305827 O -3.701161 0.406440 -0.666275 N -4.277378 -1.319166 -2.041563 H -4.215243 -2.093080 -2.684778 C -5.735314 -0.979099 -1.778537 H -6.235392 -0.737079 -2.707410 H -6.331932 -1.722210 -1.248380 H -5.666491 -0.044494 -1.247910 NMA-30water-NPT-pos-1_08565 FINAL SINGLE POINT ENERGY -248.215295137948 Magnitude (Debye) : 3.86293 C -2.113618 -1.345341 -1.087747 H -2.123291 -1.542577 -0.017855 H -1.356810 -0.655379 -1.384250 H -2.112041 -2.333051 -1.531472 C -3.404571 -0.589275 -1.309409 O -3.703842 0.409987 -0.662910 N -4.280003 -1.318565 -2.038468 H -4.213558 -2.081242 -2.698330 C -5.734794 -0.978462 -1.778315 H -6.244396 -0.722907 -2.695674 H -6.367435 -1.714047 -1.284432 H -5.675771 -0.054165 -1.249907 NMA-30water-NPT-pos-1_08566 FINAL SINGLE POINT ENERGY -248.214437484812 Magnitude (Debye) : 3.89372 C -2.133374 -1.347040 -1.087474 H -2.157281 -1.538877 -0.023261 H -1.357843 -0.670356 -1.373482 H -2.084645 -2.347366 -1.544749 C -3.404131 -0.585979 -1.313024 O -3.706266 0.413800 -0.659590 N -4.284724 -1.317333 -2.034754 H -4.203502 -2.068291 -2.709764 C -5.733389 -0.977563 -1.778997 H -6.253295 -0.710270 -2.687926 H -6.396535 -1.706894 -1.320078 H -5.688305 -0.059763 -1.245802 NMA-30water-NPT-pos-1_08567 FINAL SINGLE POINT ENERGY -248.214147604706 Magnitude (Debye) : 3.93115 C -2.153440 -1.348718 -1.087370 H -2.186855 -1.533588 -0.026534 H -1.350576 -0.685200 -1.362946 H -2.056390 -2.353366 -1.560462 C -3.403939 -0.584482 -1.316634 O -3.708364 0.417704 -0.656422 N -4.291498 -1.315552 -2.030510 H -4.185786 -2.053517 -2.718583 C -5.731345 -0.976426 -1.780706 H -6.261106 -0.698543 -2.685268 H -6.418311 -1.702115 -1.353578 H -5.703422 -0.060357 -1.234490 NMA-30water-NPT-pos-1_08568 FINAL SINGLE POINT ENERGY -248.214248431555 Magnitude (Debye) : 3.97340 C -2.173100 -1.350558 -1.087718 H -2.211932 -1.527843 -0.026437 H -1.337646 -0.700536 -1.351387 H -2.029750 -2.348197 -1.576347 C -3.404417 -0.584418 -1.320160 O -3.710066 0.421496 -0.653525 N -4.300193 -1.313290 -2.025823 H -4.161605 -2.036499 -2.724478 C -5.728967 -0.974886 -1.783490 H -6.266495 -0.687241 -2.687641 H -6.432118 -1.700817 -1.383563 H -5.720460 -0.057581 -1.216778 NMA-30water-NPT-pos-1_08569 FINAL SINGLE POINT ENERGY -248.214416749041 Magnitude (Debye) : 4.01741 C -2.191558 -1.352560 -1.088648 H -2.232568 -1.522648 -0.022934 H -1.322908 -0.717300 -1.337477 H -2.007121 -2.331508 -1.590986 C -3.405975 -0.585352 -1.323497 O -3.711307 0.424977 -0.651013 N -4.310584 -1.310593 -2.020767 H -4.132563 -2.017170 -2.727385 C -5.726606 -0.972654 -1.787321 H -6.268014 -0.676051 -2.694032 H -6.437571 -1.703732 -1.409118 H -5.738664 -0.054884 -1.195049 NMA-30water-NPT-pos-1_08570 FINAL SINGLE POINT ENERGY -248.214525793462 Magnitude (Debye) : 4.05832 C -2.208082 -1.354603 -1.090089 H -2.248944 -1.518809 -0.017282 H -1.310224 -0.735913 -1.320219 H -1.990460 -2.305475 -1.604009 C -3.408972 -0.586832 -1.326515 O -3.712033 0.427973 -0.648983 N -4.322358 -1.307496 -2.015403 H -4.100589 -1.995754 -2.727462 C -5.724627 -0.969446 -1.792118 H -6.264475 -0.664799 -2.702940 H -6.434562 -1.711176 -1.429827 H -5.757147 -0.056012 -1.172359 NMA-30water-NPT-pos-1_08571 FINAL SINGLE POINT ENERGY -248.214604922065 Magnitude (Debye) : 4.09027 C -2.222122 -1.356473 -1.091784 H -2.261396 -1.516983 -0.011578 H -1.302496 -0.755854 -1.299163 H -1.980985 -2.274513 -1.616194 C -3.413685 -0.588428 -1.329069 O -3.712208 0.430351 -0.647511 N -4.335115 -1.304033 -2.009791 H -4.067846 -1.972655 -2.725027 C -5.723381 -0.965093 -1.797775 H -6.255289 -0.653393 -2.712886 H -6.423313 -1.723039 -1.445763 H -5.774960 -0.063687 -1.151521 NMA-30water-NPT-pos-1_08572 FINAL SINGLE POINT ENERGY -248.214823896275 Magnitude (Debye) : 4.10800 C -2.233377 -1.357898 -1.093360 H -2.270438 -1.517788 -0.008012 H -1.301112 -0.775626 -1.274450 H -1.979008 -2.244567 -1.629361 C -3.420268 -0.589770 -1.331005 O -3.711810 0.432025 -0.646640 N -4.348386 -1.300251 -2.003996 H -4.036620 -1.948363 -2.720508 C -5.723159 -0.959591 -1.804181 H -6.240656 -0.641755 -2.722800 H -6.404424 -1.738819 -1.457450 H -5.791239 -0.078920 -1.134462 NMA-30water-NPT-pos-1_08573 FINAL SINGLE POINT ENERGY -248.215450566124 Magnitude (Debye) : 4.10823 C -2.241806 -1.358618 -1.094446 H -2.276770 -1.521895 -0.008159 H -1.305766 -0.792986 -1.246754 H -1.984095 -2.221672 -1.645785 C -3.428739 -0.590577 -1.332170 O -3.710839 0.432966 -0.646377 N -4.361651 -1.296200 -1.998082 H -4.009179 -1.923453 -2.714461 C -5.724173 -0.953117 -1.811228 H -6.221604 -0.629767 -2.732261 H -6.378921 -1.757660 -1.465803 H -5.805363 -0.100832 -1.121859 NMA-30water-NPT-pos-1_08574 FINAL SINGLE POINT ENERGY -248.216503598306 Magnitude (Debye) : 4.09043 C -2.247582 -1.358527 -1.094810 H -2.281269 -1.530088 -0.012520 H -1.314600 -0.805344 -1.217183 H -1.995592 -2.209813 -1.667031 C -3.438978 -0.590677 -1.332430 O -3.709328 0.433207 -0.646688 N -4.374385 -1.291937 -1.992117 H -3.987597 -1.898645 -2.707631 C -5.726557 -0.946019 -1.818831 H -6.199869 -0.617251 -2.741555 H -6.348285 -1.778417 -1.472047 H -5.817095 -0.126809 -1.113005 NMA-30water-NPT-pos-1_08575 FINAL SINGLE POINT ENERGY -248.217579736572 Magnitude (Debye) : 4.05714 C -2.251012 -1.357777 -1.094491 H -2.284926 -1.543254 -0.020401 H -1.324743 -0.810280 -1.187129 H -2.013127 -2.209175 -1.692738 C -3.450736 -0.590023 -1.331678 O -3.707353 0.432847 -0.647502 N -4.386122 -1.287513 -1.986171 H -3.973532 -1.874861 -2.701015 C -5.730381 -0.938770 -1.826944 H -6.177633 -0.603984 -2.751514 H -6.314455 -1.799745 -1.477619 H -5.826644 -0.153014 -1.105985 NMA-30water-NPT-pos-1_08576 FINAL SINGLE POINT ENERGY -248.218256390845 Magnitude (Debye) : 4.01428 C -2.252461 -1.356729 -1.093799 H -2.288751 -1.562280 -0.030165 H -1.333294 -0.806151 -1.158059 H -2.036537 -2.216213 -1.720416 C -3.463649 -0.588691 -1.329854 O -3.705031 0.432052 -0.648701 N -4.396494 -1.282965 -1.980313 H -3.968031 -1.853214 -2.695839 C -5.735667 -0.931876 -1.835552 H -6.157133 -0.589778 -2.763106 H -6.279771 -1.820215 -1.484015 H -5.834588 -0.175352 -1.098353 NMA-30water-NPT-pos-1_08577 FINAL SINGLE POINT ENERGY -248.218668858132 Magnitude (Debye) : 3.97072 C -2.252282 -1.355776 -1.093187 H -2.293620 -1.587865 -0.039878 H -1.338536 -0.792677 -1.131291 H -2.065300 -2.225478 -1.746489 C -3.477245 -0.586869 -1.326937 O -3.702508 0.431049 -0.650132 N -4.405263 -1.278313 -1.974608 H -3.971436 -1.834891 -2.693399 C -5.742393 -0.925749 -1.844622 H -6.140226 -0.574604 -2.776871 H -6.246848 -1.838472 -1.492609 H -5.841659 -0.190829 -1.088351 NMA-30water-NPT-pos-1_08578 FINAL SINGLE POINT ENERGY -248.219083907545 Magnitude (Debye) : 3.93658 C -2.250774 -1.355174 -1.093064 H -2.300122 -1.620245 -0.048197 H -1.340751 -0.771261 -1.107843 H -2.098122 -2.231708 -1.767700 C -3.490972 -0.584834 -1.322947 O -3.699935 0.430114 -0.651611 N -4.412333 -1.273569 -1.969132 H -3.983457 -1.820943 -2.694788 C -5.750502 -0.920582 -1.854053 H -6.128087 -0.558712 -2.792467 H -6.218404 -1.853405 -1.504474 H -5.848501 -0.198626 -1.076129 NMA-30water-NPT-pos-1_08579 FINAL SINGLE POINT ENERGY -248.219455075727 Magnitude (Debye) : 3.92048 C -2.248179 -1.354980 -1.093647 H -2.308450 -1.658920 -0.055099 H -1.342014 -0.744759 -1.088411 H -2.132944 -2.231168 -1.782079 C -3.504228 -0.582915 -1.317937 O -3.697464 0.429554 -0.652936 N -4.417752 -1.268752 -1.963988 H -4.003373 -1.812015 -2.700539 C -5.759907 -0.916337 -1.863661 H -6.121147 -0.542653 -2.808595 H -6.197044 -1.864301 -1.520274 H -5.855578 -0.200137 -1.063991 NMA-30water-NPT-pos-1_08580 FINAL SINGLE POINT ENERGY -248.219608968892 Magnitude (Debye) : 3.92725 C -2.244734 -1.355090 -1.094902 H -2.318362 -1.702505 -0.061991 H -1.345137 -0.716778 -1.073385 H -2.167238 -2.222223 -1.789389 C -3.516410 -0.581451 -1.311982 O -3.695229 0.429676 -0.653912 N -4.421694 -1.263915 -1.959332 H -4.030255 -1.808116 -2.710312 C -5.770471 -0.912815 -1.873226 H -6.119241 -0.527183 -2.823396 H -6.185026 -1.870943 -1.540225 H -5.863247 -0.197967 -1.055421 NMA-30water-NPT-pos-1_08581 FINAL SINGLE POINT ENERGY -248.219484076713 Magnitude (Debye) : 3.95634 C -2.240713 -1.355296 -1.096579 H -2.329237 -1.748832 -0.071093 H -1.352468 -0.690816 -1.062881 H -2.198360 -2.205478 -1.791250 C -3.526953 -0.580752 -1.305164 O -3.693339 0.430757 -0.654365 N -4.424437 -1.259152 -1.955368 H -4.063077 -1.808559 -2.722791 C -5.781989 -0.909761 -1.882553 H -6.121846 -0.513072 -2.835085 H -6.184021 -1.873608 -1.564133 H -5.871899 -0.194719 -1.053624 NMA-30water-NPT-pos-1_08582 FINAL SINGLE POINT ENERGY -248.219241473181 Magnitude (Debye) : 4.00283 C -2.236451 -1.355339 -1.098292 H -2.340205 -1.795300 -0.084498 H -1.365098 -0.669560 -1.056733 H -2.223901 -2.183595 -1.791042 C -3.535380 -0.581054 -1.297553 O -3.691869 0.433010 -0.654162 N -4.426337 -1.254589 -1.952328 H -4.100658 -1.812138 -2.735911 C -5.794198 -0.906952 -1.891507 H -6.128312 -0.500898 -2.842560 H -6.194926 -1.872928 -1.591491 H -5.882034 -0.192165 -1.060419 NMA-30water-NPT-pos-1_08583 FINAL SINGLE POINT ENERGY -248.219169767173 Magnitude (Debye) : 4.05882 C -2.232333 -1.354961 -1.099628 H -2.350305 -1.839347 -0.103393 H -1.382526 -0.654426 -1.054500 H -2.241983 -2.160641 -1.793398 C -3.541347 -0.582495 -1.289204 O -3.690867 0.436559 -0.653227 N -4.427815 -1.250362 -1.950433 H -4.141519 -1.817503 -2.747390 C -5.806807 -0.904256 -1.900033 H -6.138026 -0.490893 -2.845774 H -6.217747 -1.869634 -1.621607 H -5.894282 -0.190867 -1.075711 NMA-30water-NPT-pos-1_08584 FINAL SINGLE POINT ENERGY -248.219623535601 Magnitude (Debye) : 4.11577 C -2.228779 -1.354011 -1.100274 H -2.358637 -1.878901 -0.127677 H -1.402662 -0.645332 -1.055477 H -2.251414 -2.140648 -1.803011 C -3.544686 -0.585104 -1.280161 O -3.690364 0.441413 -0.651551 N -4.429329 -1.246583 -1.949845 H -4.183794 -1.823567 -2.755323 C -5.819540 -0.901674 -1.908147 H -6.150490 -0.482875 -2.845821 H -6.251564 -1.864249 -1.653725 H -5.909341 -0.190121 -1.097466 NMA-30water-NPT-pos-1_08585 FINAL SINGLE POINT ENERGY -248.220697281364 Magnitude (Debye) : 4.16620 C -2.226215 -1.352565 -1.100165 H -2.364467 -1.912741 -0.155963 H -1.422134 -0.640743 -1.058735 H -2.251632 -2.125654 -1.822825 C -3.545423 -0.588803 -1.270470 O -3.690366 0.447465 -0.649188 N -4.431321 -1.243298 -1.950617 H -4.225281 -1.829808 -2.758635 C -5.832171 -0.899335 -1.915932 H -6.165287 -0.476299 -2.844688 H -6.294552 -1.856847 -1.687088 H -5.927884 -0.188181 -1.122139 NMA-30water-NPT-pos-1_08586 FINAL SINGLE POINT ENERGY -248.222064367878 Magnitude (Debye) : 4.20505 C -2.225019 -1.350960 -1.099564 H -2.367282 -1.940680 -0.185848 H -1.437013 -0.638162 -1.063219 H -2.242567 -2.114516 -1.852651 C -3.543767 -0.593431 -1.260190 O -3.690856 0.454498 -0.646245 N -4.434166 -1.240471 -1.952669 H -4.263643 -1.836401 -2.757259 C -5.844544 -0.897445 -1.923506 H -6.181955 -0.470436 -2.844705 H -6.344111 -1.847034 -1.720929 H -5.950410 -0.182901 -1.145631 NMA-30water-NPT-pos-1_08587 FINAL SINGLE POINT ENERGY -248.223410487168 Magnitude (Debye) : 4.23104 C -2.225418 -1.349648 -1.099008 H -2.366799 -1.963559 -0.214360 H -1.444064 -0.635193 -1.067860 H -2.224637 -2.103616 -1.889336 C -3.540097 -0.598754 -1.249412 O -3.691788 0.462207 -0.642868 N -4.438124 -1.237976 -1.955786 H -4.296673 -1.844144 -2.752028 C -5.856585 -0.896159 -1.930967 H -6.199804 -0.464650 -2.847790 H -6.397131 -1.834166 -1.754423 H -5.977065 -0.172812 -1.164702 NMA-30water-NPT-pos-1_08588 FINAL SINGLE POINT ENERGY -248.224413881639 Magnitude (Debye) : 4.24756 C -2.227370 -1.348959 -1.099127 H -2.362914 -1.982942 -0.238575 H -1.442111 -0.630811 -1.071656 H -2.198869 -2.088770 -1.928240 C -3.534932 -0.604490 -1.238260 O -3.693086 0.470228 -0.639225 N -4.443332 -1.235620 -1.959657 H -4.322555 -1.854179 -2.744270 C -5.868320 -0.895457 -1.938356 H -6.217772 -0.458660 -2.854805 H -6.450347 -1.817730 -1.786642 H -6.007463 -0.158173 -1.178229 NMA-30water-NPT-pos-1_08589 FINAL SINGLE POINT ENERGY -248.224772216964 Magnitude (Debye) : 4.26017 C -2.230526 -1.348974 -1.100461 H -2.355605 -2.000524 -0.256372 H -1.432626 -0.625943 -1.073691 H -2.166919 -2.066832 -1.964814 C -3.528889 -0.610324 -1.226890 O -3.694656 0.478174 -0.635487 N -4.449795 -1.233195 -1.963935 H -4.340066 -1.867523 -2.735180 C -5.879862 -0.895091 -1.945645 H -6.234423 -0.452640 -2.865344 H -6.500722 -1.797700 -1.816573 H -6.040589 -0.141204 -1.187420 NMA-30water-NPT-pos-1_08590 FINAL SINGLE POINT ENERGY -248.224389925638 Magnitude (Debye) : 4.27283 C -2.234307 -1.349581 -1.103320 H -2.344853 -2.017399 -0.267134 H -1.419036 -0.622835 -1.073120 H -2.130913 -2.036391 -1.995597 C -3.522632 -0.615923 -1.215480 O -3.696382 0.485661 -0.631817 N -4.457408 -1.230523 -1.968296 H -4.348667 -1.884539 -2.725198 C -5.891356 -0.894652 -1.952786 H -6.248139 -0.447097 -2.878058 H -6.545776 -1.774746 -1.843184 H -6.074911 -0.125254 -1.194862 NMA-30water-NPT-pos-1_08591 FINAL SINGLE POINT ENERGY -248.223448853073 Magnitude (Debye) : 4.28464 C -2.238056 -1.350605 -1.107730 H -2.330657 -2.033595 -0.272025 H -1.405321 -0.623777 -1.069183 H -2.093181 -1.997851 -2.018720 C -3.516832 -0.620964 -1.204219 O -3.698137 0.492342 -0.628353 N -4.465964 -1.227495 -1.972481 H -4.348514 -1.904604 -2.713721 C -5.902917 -0.893695 -1.959756 H -6.257420 -0.442625 -2.891307 H -6.583826 -1.750290 -1.865529 H -6.108654 -0.113530 -1.203177 NMA-30water-NPT-pos-1_08592 FINAL SINGLE POINT ENERGY -248.222395948363 Magnitude (Debye) : 4.29009 C -2.241166 -1.351894 -1.113451 H -2.313167 -2.048191 -0.273611 H -1.394812 -0.630084 -1.061222 H -2.055953 -1.953214 -2.034139 C -3.512121 -0.625162 -1.193305 O -3.699794 0.497920 -0.625202 N -4.475194 -1.224080 -1.976296 H -4.340423 -1.926189 -2.699343 C -5.914588 -0.891843 -1.966577 H -6.261195 -0.439658 -2.903778 H -6.614120 -1.726392 -1.882865 H -6.140143 -0.108130 -1.214069 NMA-30water-NPT-pos-1_08593 FINAL SINGLE POINT ENERGY -248.221466804004 Magnitude (Debye) : 4.28206 C -2.243182 -1.353331 -1.120045 H -2.292838 -2.059922 -0.275027 H -1.389524 -0.641637 -1.048704 H -2.021073 -1.905715 -2.043674 C -3.509060 -0.628301 -1.182940 O -3.701249 0.502175 -0.622430 N -4.484798 -1.220299 -1.979590 H -4.325785 -1.947309 -2.680459 C -5.926312 -0.888868 -1.973319 H -6.259031 -0.438320 -2.914889 H -6.636786 -1.705511 -1.894742 H -6.168080 -0.109544 -1.227882 NMA-30water-NPT-pos-1_08594 FINAL SINGLE POINT ENERGY -248.220858057442 Magnitude (Debye) : 4.25547 C -2.243854 -1.354811 -1.126976 H -2.270490 -2.067876 -0.279115 H -1.389923 -0.656872 -1.031218 H -1.989784 -1.859258 -2.050709 C -3.508100 -0.630257 -1.173328 O -3.702428 0.504966 -0.620063 N -4.494467 -1.216191 -1.982217 H -4.306410 -1.966109 -2.655907 C -5.937946 -0.884728 -1.980088 H -6.251207 -0.438396 -2.924916 H -6.652571 -1.690102 -1.901063 H -6.191737 -0.116543 -1.243536 NMA-30water-NPT-pos-1_08595 FINAL SINGLE POINT ENERGY -248.220674177395 Magnitude (Debye) : 4.21014 C -2.243153 -1.356237 -1.133728 H -2.247265 -2.072006 -0.287820 H -1.395013 -0.673048 -1.008488 H -1.962697 -1.817579 -2.059314 C -3.509556 -0.631016 -1.164666 O -3.703291 0.506239 -0.618089 N -4.503909 -1.211775 -1.984015 H -4.284317 -1.981361 -2.625357 C -5.949279 -0.879586 -1.987015 H -6.238648 -0.439410 -2.934858 H -6.662400 -1.682089 -1.902101 H -6.211029 -0.126389 -1.258725 NMA-30water-NPT-pos-1_08596 FINAL SINGLE POINT ENERGY -248.221244234686 Magnitude (Debye) : 4.15139 C -2.241229 -1.357531 -1.139952 H -2.224499 -2.073374 -0.301880 H -1.402737 -0.686785 -0.980437 H -1.940057 -1.783280 -2.072736 C -3.513582 -0.630674 -1.157147 O -3.703830 0.506023 -0.616456 N -4.512857 -1.207031 -1.984800 H -4.261499 -1.992735 -2.589407 C -5.960079 -0.873780 -1.994229 H -6.222759 -0.440796 -2.946071 H -6.666887 -1.682331 -1.898492 H -6.226429 -0.135451 -1.270479 NMA-30water-NPT-pos-1_08597 FINAL SINGLE POINT ENERGY -248.222737926495 Magnitude (Debye) : 4.08873 C -2.238318 -1.358625 -1.145572 H -2.203567 -2.074130 -0.320778 H -1.410795 -0.694883 -0.947322 H -1.922174 -1.757167 -2.091934 C -3.520175 -0.629430 -1.150951 O -3.704065 0.504427 -0.615085 N -4.521091 -1.201897 -1.984375 H -4.239732 -2.000844 -2.549428 C -5.970157 -0.867739 -2.001815 H -6.205180 -0.442128 -2.959722 H -6.666059 -1.690316 -1.891185 H -6.238660 -0.140337 -1.276199 NMA-30water-NPT-pos-1_08598 FINAL SINGLE POINT ENERGY -248.224837968249 Magnitude (Debye) : 4.03343 C -2.234628 -1.359411 -1.150782 H -2.185710 -2.077212 -0.342976 H -1.417715 -0.695301 -0.909956 H -1.909605 -1.738304 -2.115173 C -3.529186 -0.627561 -1.146234 O -3.704044 0.501626 -0.613880 N -4.528448 -1.196285 -1.982564 H -4.220471 -2.007020 -2.507217 C -5.979409 -0.861846 -2.009759 H -6.187540 -0.443322 -2.976225 H -6.659456 -1.704234 -1.881355 H -6.248230 -0.139233 -1.274926 NMA-30water-NPT-pos-1_08599 FINAL SINGLE POINT ENERGY -248.226835305137 Magnitude (Debye) : 3.99604 C -2.230283 -1.359692 -1.155899 H -2.171897 -2.085674 -0.366506 H -1.423637 -0.687861 -0.869908 H -1.902924 -1.724665 -2.138969 C -3.540327 -0.625394 -1.143120 O -3.703828 0.497846 -0.612732 N -4.534812 -1.190114 -1.979238 H -4.204881 -2.012830 -2.464576 C -5.987801 -0.856323 -2.017907 H -6.171272 -0.444724 -2.994921 H -6.646512 -1.721444 -1.870266 H -6.255120 -0.132627 -1.268063 NMA-30water-NPT-pos-1_08600 FINAL SINGLE POINT ENERGY -248.228157743193 Magnitude (Debye) : 3.98459 C -2.225338 -1.359203 -1.161156 H -2.162769 -2.101724 -0.389869 H -1.430223 -0.674258 -0.829479 H -1.902328 -1.713923 -2.159622 C -3.553198 -0.623283 -1.141687 O -3.703479 0.493354 -0.611524 N -4.540101 -1.183351 -1.974346 H -4.193984 -2.019506 -2.422926 C -5.995320 -0.851228 -2.026003 H -6.157535 -0.447005 -3.014223 H -6.627019 -1.739126 -1.859133 H -6.258902 -0.122853 -1.258926 NMA-30water-NPT-pos-1_08601 FINAL SINGLE POINT ENERGY -248.228727140172 Magnitude (Debye) : 4.00365 C -2.219857 -1.357711 -1.166569 H -2.158685 -2.125795 -0.412826 H -1.439756 -0.657374 -0.791362 H -1.907392 -1.704016 -2.174439 C -3.567313 -0.621567 -1.141957 O -3.703062 0.488439 -0.610137 N -4.544268 -1.176044 -1.967934 H -4.188790 -2.027529 -2.383145 C -6.001912 -0.846513 -2.033755 H -6.147222 -0.450937 -3.032149 H -6.601451 -1.754895 -1.848991 H -6.259161 -0.112861 -1.251461 NMA-30water-NPT-pos-1_08602 FINAL SINGLE POINT ENERGY -248.228686982101 Magnitude (Debye) : 4.05491 C -2.213988 -1.355112 -1.171913 H -2.159767 -2.156210 -0.436543 H -1.454111 -0.640357 -0.758114 H -1.917029 -1.693438 -2.182410 C -3.582137 -0.620543 -1.143890 O -3.702645 0.483397 -0.608456 N -4.547321 -1.168335 -1.960149 H -4.190290 -2.036590 -2.345654 C -6.007464 -0.842105 -2.040908 H -6.140986 -0.457133 -3.046973 H -6.571089 -1.767241 -1.840594 H -6.255887 -0.105075 -1.248982 NMA-30water-NPT-pos-1_08603 FINAL SINGLE POINT ENERGY -248.228063305714 Magnitude (Debye) : 4.13732 C -2.208015 -1.351456 -1.176807 H -2.165892 -2.189674 -0.462936 H -1.474073 -0.625853 -0.731674 H -1.929596 -1.681328 -2.184404 C -3.597104 -0.620415 -1.147365 O -3.702307 0.478498 -0.606380 N -4.549351 -1.160444 -1.951231 H -4.199275 -2.045908 -2.310634 C -6.011806 -0.837958 -2.047275 H -6.139254 -0.465868 -3.057744 H -6.537936 -1.775732 -1.834341 H -6.249645 -0.100739 -1.253404 NMA-30water-NPT-pos-1_08604 FINAL SINGLE POINT ENERGY -248.226583029941 Magnitude (Debye) : 4.24723 C -2.202353 -1.346911 -1.180830 H -2.176644 -2.222268 -0.493724 H -1.499075 -0.615489 -0.713015 H -1.943094 -1.667409 -2.182987 C -3.611626 -0.621262 -1.152163 O -3.702125 0.473971 -0.603831 N -4.550554 -1.152641 -1.941501 H -4.216085 -2.054669 -2.278241 C -6.014737 -0.834074 -2.052748 H -6.142218 -0.477010 -3.064530 H -6.504474 -1.780964 -1.830259 H -6.241564 -0.099676 -1.264936 NMA-30water-NPT-pos-1_08605 FINAL SINGLE POINT ENERGY -248.223966416562 Magnitude (Debye) : 4.37774 C -2.197526 -1.341730 -1.183657 H -2.191318 -2.250438 -0.529718 H -1.527201 -0.609571 -0.701934 H -1.955448 -1.651773 -2.181789 C -3.625089 -0.623000 -1.157946 O -3.702174 0.469976 -0.600762 N -4.551249 -1.145227 -1.931349 H -4.240438 -2.062403 -2.248708 C -6.016051 -0.830520 -2.057301 H -6.149823 -0.490065 -3.068375 H -6.473322 -1.784261 -1.828029 H -6.233224 -0.100312 -1.282079 NMA-30water-NPT-pos-1_08606 FINAL SINGLE POINT ENERGY -248.220213282921 Magnitude (Debye) : 4.51750 C -2.194112 -1.336224 -1.185176 H -2.208974 -2.271703 -0.570550 H -1.555387 -0.606977 -0.696981 H -1.964878 -1.634518 -2.184341 C -3.636857 -0.625385 -1.164265 O -3.702528 0.466602 -0.597171 N -4.551875 -1.138514 -1.921229 H -4.271396 -2.069142 -2.222367 C -6.015589 -0.827439 -2.060990 H -6.161765 -0.504342 -3.070968 H -6.446857 -1.787130 -1.827099 H -6.226472 -0.099963 -1.301958 NMA-30water-NPT-pos-1_08607 FINAL SINGLE POINT ENERGY -248.215908722149 Magnitude (Debye) : 4.65113 C -2.192674 -1.330742 -1.185586 H -2.228549 -2.285055 -0.614731 H -1.579872 -0.605396 -0.695642 H -1.970238 -1.615358 -2.192677 C -3.646286 -0.628040 -1.170575 O -3.703255 0.463872 -0.593102 N -4.552960 -1.132817 -1.911635 H -4.307467 -2.075325 -2.199580 C -6.013285 -0.825019 -2.063923 H -6.177484 -0.519172 -3.074049 H -6.426893 -1.790623 -1.826828 H -6.223126 -0.095558 -1.321134 NMA-30water-NPT-pos-1_08608 FINAL SINGLE POINT ENERGY -248.212243226590 Magnitude (Debye) : 4.76069 C -2.193659 -1.325592 -1.185395 H -2.248969 -2.291128 -0.659895 H -1.597058 -0.602169 -0.694974 H -1.971151 -1.593467 -2.206461 C -3.652769 -0.630509 -1.176297 O -3.704409 0.461753 -0.588638 N -4.555050 -1.128443 -1.903055 H -4.346788 -2.081524 -2.180633 C -6.009200 -0.823424 -2.066201 H -6.196113 -0.534106 -3.078699 H -6.414498 -1.794849 -1.826618 H -6.224558 -0.084848 -1.336909 NMA-30water-NPT-pos-1_08609 FINAL SINGLE POINT ENERGY -248.210181447893 Magnitude (Debye) : 4.83019 C -2.197293 -1.320896 -1.185263 H -2.269252 -2.292097 -0.703173 H -1.604706 -0.595732 -0.692675 H -1.967915 -1.567716 -2.223243 C -3.655801 -0.632342 -1.180900 O -3.706014 0.460169 -0.583891 N -4.558602 -1.125666 -1.895909 H -4.387304 -2.088090 -2.165628 C -6.003540 -0.822686 -2.067847 H -6.216440 -0.548998 -3.084866 H -6.409973 -1.798873 -1.825976 H -6.231270 -0.067633 -1.348558 NMA-30water-NPT-pos-1_08610 FINAL SINGLE POINT ENERGY -248.209860089034 Magnitude (Debye) : 4.85046 C -2.203520 -1.316484 -1.185797 H -2.288573 -2.291194 -0.741705 H -1.602875 -0.586858 -0.688004 H -1.961274 -1.537142 -2.239585 C -3.655092 -0.633177 -1.184000 O -3.708063 0.459031 -0.578979 N -4.563883 -1.124687 -1.890472 H -4.426907 -2.094971 -2.154446 C -5.996660 -0.822661 -2.068794 H -6.236927 -0.563942 -3.091387 H -6.412990 -1.801055 -1.824507 H -6.242713 -0.046102 -1.357562 NMA-30water-NPT-pos-1_08611 FINAL SINGLE POINT ENERGY -248.211105440136 Magnitude (Debye) : 4.82132 C -2.212024 -1.311948 -1.187391 H -2.306264 -2.291700 -0.773273 H -1.593853 -0.578595 -0.681809 H -1.952201 -1.501353 -2.252269 C -3.650662 -0.632809 -1.185434 O -3.710518 0.458248 -0.574013 N -4.570892 -1.125602 -1.886827 H -4.463552 -2.101778 -2.146785 C -5.989045 -0.823076 -2.068930 H -6.255843 -0.579092 -3.096513 H -6.422788 -1.799608 -1.821867 H -6.257478 -0.023938 -1.366634 NMA-30water-NPT-pos-1_08612 FINAL SINGLE POINT ENERGY -248.213601835358 Magnitude (Debye) : 4.75027 C -2.222338 -1.306854 -1.190188 H -2.321755 -2.295611 -0.796884 H -1.581135 -0.574903 -0.675686 H -1.941729 -1.460697 -2.259105 C -3.642888 -0.631206 -1.185281 O -3.713329 0.457740 -0.569083 N -4.579345 -1.128378 -1.884855 H -4.495366 -2.108059 -2.142250 C -5.981265 -0.823617 -2.068170 H -6.271475 -0.594492 -3.098643 H -6.438354 -1.793122 -1.817725 H -6.273704 -0.004901 -1.378378 NMA-30water-NPT-pos-1_08613 FINAL SINGLE POINT ENERGY -248.216987417978 Magnitude (Debye) : 4.64930 C -2.233953 -1.300956 -1.194112 H -2.334499 -2.302701 -0.812999 H -1.568239 -0.579115 -0.671014 H -1.930821 -1.416218 -2.259320 C -3.632463 -0.628484 -1.183815 O -3.716435 0.457448 -0.564249 N -4.588710 -1.132862 -1.884268 H -4.520762 -2.113592 -2.140456 C -5.973918 -0.824012 -2.066484 H -6.282372 -0.609970 -3.096948 H -6.458566 -1.780908 -1.811722 H -6.289498 0.008313 -1.394371 NMA-30water-NPT-pos-1_08614 FINAL SINGLE POINT ENERGY -248.220428274379 Magnitude (Debye) : 4.53141 C -2.246375 -1.294274 -1.198927 H -2.344024 -2.310704 -0.823272 H -1.557912 -0.593035 -0.668383 H -1.920243 -1.369484 -2.253652 C -3.620302 -0.624842 -1.181429 O -3.719771 0.457332 -0.559550 N -4.598291 -1.138819 -1.884672 H -4.538543 -2.118551 -2.141090 C -5.967565 -0.824071 -2.063898 H -6.287538 -0.625129 -3.091711 H -6.482297 -1.763122 -1.803469 H -6.303261 0.014673 -1.414813 NMA-30water-NPT-pos-1_08615 FINAL SINGLE POINT ENERGY -248.223061833436 Magnitude (Debye) : 4.40913 C -2.259156 -1.287047 -1.204321 H -2.350082 -2.316477 -0.829992 H -1.551736 -0.616666 -0.667394 H -1.910484 -1.322336 -2.244194 C -3.607436 -0.620503 -1.178540 O -3.723280 0.457371 -0.555004 N -4.607342 -1.145971 -1.885642 H -4.547975 -2.123440 -2.143931 C -5.962680 -0.823714 -2.060494 H -6.286556 -0.639429 -3.084369 H -6.508487 -1.740696 -1.792582 H -6.313920 0.015055 -1.438522 NMA-30water-NPT-pos-1_08616 FINAL SINGLE POINT ENERGY -248.224239121287 Magnitude (Debye) : 4.29263 C -2.271889 -1.279646 -1.209991 H -2.352793 -2.317333 -0.835525 H -1.549977 -0.648317 -0.666669 H -1.901751 -1.276609 -2.233926 C -3.594919 -0.615661 -1.175532 O -3.726918 0.457555 -0.550624 N -4.615165 -1.154052 -1.886774 H -4.548846 -2.128832 -2.148829 C -5.959614 -0.822986 -2.056404 H -6.279610 -0.652327 -3.077234 H -6.536182 -1.715126 -1.778758 H -6.321065 0.012186 -1.463154 NMA-30water-NPT-pos-1_08617 FINAL SINGLE POINT ENERGY -248.223937052965 Magnitude (Debye) : 4.18952 C -2.284206 -1.272484 -1.215726 H -2.352690 -2.311974 -0.841941 H -1.551630 -0.684979 -0.664045 H -1.894099 -1.233893 -2.225921 C -3.583749 -0.610453 -1.172712 O -3.730649 0.457879 -0.546422 N -4.621185 -1.162831 -1.887715 H -4.541452 -2.135016 -2.155638 C -5.958561 -0.822050 -2.051809 H -6.267361 -0.663433 -3.072870 H -6.564500 -1.688143 -1.761869 H -6.324900 0.010233 -1.485655 NMA-30water-NPT-pos-1_08618 FINAL SINGLE POINT ENERGY -248.223013720086 Magnitude (Debye) : 4.10463 C -2.295741 -1.265922 -1.221463 H -2.350667 -2.300916 -0.850794 H -1.554795 -0.722967 -0.657014 H -1.887642 -1.195403 -2.222398 C -3.574804 -0.604957 -1.170299 O -3.734443 0.458341 -0.542409 N -4.624983 -1.172124 -1.888177 H -4.526548 -2.141734 -2.164156 C -5.959554 -0.821129 -2.046916 H -6.250726 -0.672633 -3.073228 H -6.592563 -1.661350 -1.742057 H -6.325885 0.013748 -1.503080 NMA-30water-NPT-pos-1_08619 FINAL SINGLE POINT ENERGY -248.222509165815 Magnitude (Debye) : 4.04025 C -2.306092 -1.260173 -1.227280 H -2.347865 -2.286511 -0.863026 H -1.557534 -0.758825 -0.643510 H -1.882740 -1.161962 -2.224043 C -3.568806 -0.599215 -1.168434 O -3.738267 0.458936 -0.538593 N -4.626311 -1.181782 -1.887930 H -4.505275 -2.148157 -2.174094 C -5.962513 -0.820401 -2.041921 H -6.230669 -0.680123 -3.078828 H -6.619427 -1.635925 -1.719790 H -6.324104 0.026014 -1.513660 NMA-30water-NPT-pos-1_08620 FINAL SINGLE POINT ENERGY -248.222857478674 Magnitude (Debye) : 3.99667 C -2.314796 -1.255239 -1.233318 H -2.345527 -2.272568 -0.878991 H -1.558963 -0.790166 -0.622832 H -1.879984 -1.134058 -2.229964 C -3.566275 -0.593265 -1.167200 O -3.742093 0.459669 -0.534973 N -4.625101 -1.191667 -1.886802 H -4.479056 -2.153141 -2.185115 C -5.967296 -0.819887 -2.036970 H -6.208138 -0.686342 -3.088422 H -6.644089 -1.612482 -1.695834 H -6.318736 0.047518 -1.517592 NMA-30water-NPT-pos-1_08621 FINAL SINGLE POINT ENERGY -248.223821209512 Magnitude (Debye) : 3.97316 C -2.321360 -1.250931 -1.239671 H -2.344813 -2.263414 -0.898633 H -1.559883 -0.816016 -0.596186 H -1.879972 -1.111868 -2.238251 C -3.567509 -0.587187 -1.166647 O -3.745915 0.460553 -0.531533 N -4.621452 -1.201627 -1.884668 H -4.449445 -2.155627 -2.196909 C -5.973712 -0.819432 -2.032145 H -6.184138 -0.691832 -3.099367 H -6.665577 -1.591130 -1.671162 H -6.308170 0.075703 -1.516904 NMA-30water-NPT-pos-1_08622 FINAL SINGLE POINT ENERGY -248.225285131037 Magnitude (Debye) : 3.96921 C -2.325366 -1.246989 -1.246303 H -2.346648 -2.262429 -0.921863 H -1.562425 -0.836526 -0.566411 H -1.883007 -1.095256 -2.246788 C -3.572559 -0.581128 -1.166808 O -3.749748 0.461621 -0.528239 N -4.615608 -1.211483 -1.881442 H -4.417942 -2.154993 -2.209280 C -5.981470 -0.818784 -2.027476 H -6.159841 -0.697099 -3.108507 H -6.683104 -1.571674 -1.646786 H -6.290717 0.106162 -1.514498 NMA-30water-NPT-pos-1_08623 FINAL SINGLE POINT ENERGY -248.227220241670 Magnitude (Debye) : 3.98554 C -2.326589 -1.243243 -1.253032 H -2.351620 -2.270577 -0.948898 H -1.569013 -0.852411 -0.537075 H -1.888885 -1.083766 -2.253949 C -3.581220 -0.575316 -1.167706 O -3.753624 0.462918 -0.525046 N -4.607926 -1.221026 -1.877073 H -4.385841 -2.151216 -2.222200 C -5.990139 -0.817694 -2.022963 H -6.136602 -0.702513 -3.113138 H -6.696226 -1.553860 -1.623586 H -6.265361 0.134291 -1.513109 NMA-30water-NPT-pos-1_08624 FINAL SINGLE POINT ENERGY -248.229449847759 Magnitude (Debye) : 4.02431 C -2.325082 -1.239704 -1.259569 H -2.359920 -2.285868 -0.980294 H -1.581394 -0.864513 -0.511501 H -1.896819 -1.076623 -2.259020 C -3.593064 -0.570038 -1.169353 O -3.757596 0.464496 -0.521902 N -4.598849 -1.230044 -1.871544 H -4.354140 -2.144815 -2.235807 C -5.999163 -0.815994 -2.018584 H -6.115885 -0.708268 -3.111728 H -6.704970 -1.537572 -1.602157 H -6.232125 0.156527 -1.514653 NMA-30water-NPT-pos-1_08625 FINAL SINGLE POINT ENERGY -248.231367488966 Magnitude (Debye) : 4.08833 C -2.321187 -1.236538 -1.265606 H -2.371324 -2.304164 -1.016566 H -1.600070 -0.873546 -0.492043 H -1.905509 -1.072761 -2.262308 C -3.607475 -0.565587 -1.171732 O -3.761731 0.466397 -0.518769 N -4.588889 -1.238352 -1.864889 H -4.323557 -2.136591 -2.250339 C -6.007915 -0.813627 -2.014297 H -6.099120 -0.714389 -3.104299 H -6.709849 -1.522922 -1.582726 H -6.192069 0.170985 -1.519980 NMA-30water-NPT-pos-1_08626 FINAL SINGLE POINT ENERGY -248.232071620377 Magnitude (Debye) : 4.17911 C -2.315490 -1.233974 -1.270912 H -2.385201 -2.320704 -1.057724 H -1.624109 -0.879958 -0.479643 H -1.913331 -1.070884 -2.264931 C -3.623700 -0.562199 -1.174773 O -3.766099 0.468641 -0.515629 N -4.578604 -1.245842 -1.857206 H -4.294623 -2.127252 -2.266008 C -6.015755 -0.810664 -2.010034 H -6.087549 -0.720784 -3.092456 H -6.711743 -1.510190 -1.565161 H -6.147058 0.177701 -1.528854 NMA-30water-NPT-pos-1_08627 FINAL SINGLE POINT ENERGY -248.230827293665 Magnitude (Debye) : 4.29399 C -2.308731 -1.232216 -1.275418 H -2.400599 -2.331493 -1.103027 H -1.651211 -0.883857 -0.473615 H -1.918636 -1.069567 -2.268297 C -3.640883 -0.559987 -1.178318 O -3.770762 0.471203 -0.512494 N -4.568570 -1.252508 -1.848672 H -4.267817 -2.117120 -2.282846 C -6.022086 -0.807305 -2.005706 H -6.082069 -0.727312 -3.079052 H -6.711661 -1.499665 -1.549070 H -6.099413 0.178577 -1.540061 NMA-30water-NPT-pos-1_08628 FINAL SINGLE POINT ENERGY -248.227422758031 Magnitude (Debye) : 4.42432 C -2.301707 -1.231379 -1.279269 H -2.416393 -2.334161 -1.151013 H -1.678041 -0.885010 -0.471709 H -1.920102 -1.067399 -2.273413 C -3.658106 -0.558887 -1.182109 O -3.775764 0.474005 -0.509411 N -4.559369 -1.258470 -1.839554 H -4.243665 -2.106053 -2.300620 C -6.026412 -0.803855 -2.001229 H -6.083157 -0.733866 -3.067416 H -6.710473 -1.491423 -1.533963 H -6.051538 0.176971 -1.551709 NMA-30water-NPT-pos-1_08629 FINAL SINGLE POINT ENERGY -248.222534218981 Magnitude (Debye) : 4.55552 C -2.295156 -1.231447 -1.282822 H -2.431468 -2.328379 -1.199717 H -1.700935 -0.883030 -0.470704 H -1.916994 -1.063112 -2.280296 C -3.674431 -0.558661 -1.185792 O -3.781141 0.476917 -0.506457 N -4.551586 -1.263958 -1.830204 H -4.222752 -2.093625 -2.318863 C -6.028389 -0.800664 -1.996555 H -6.090850 -0.740438 -3.060208 H -6.708713 -1.485160 -1.519427 H -6.005602 0.176730 -1.561766 NMA-30water-NPT-pos-1_08630 FINAL SINGLE POINT ENERGY -248.217293432940 Magnitude (Debye) : 4.66918 C -2.289649 -1.232230 -1.286526 H -2.444901 -2.315935 -1.246971 H -1.716962 -0.877803 -0.467660 H -1.909235 -1.055682 -2.287825 C -3.688950 -0.558920 -1.188947 O -3.786924 0.479775 -0.503727 N -4.545789 -1.269270 -1.821026 H -4.205642 -2.079448 -2.337014 C -6.027834 -0.798017 -1.991713 H -6.104751 -0.747114 -3.058298 H -6.706513 -1.480161 -1.505223 H -5.963410 0.180757 -1.568775 NMA-30water-NPT-pos-1_08631 FINAL SINGLE POINT ENERGY -248.212809659937 Magnitude (Debye) : 4.74739 C -2.285497 -1.233328 -1.290746 H -2.456089 -2.300451 -1.290750 H -1.724919 -0.870026 -0.461398 H -1.897283 -1.044372 -2.294118 C -3.700845 -0.559209 -1.191154 O -3.793135 0.482406 -0.501314 N -4.542493 -1.274708 -1.812423 H -4.192771 -2.063482 -2.354597 C -6.024696 -0.796031 -1.986793 H -6.124039 -0.754000 -3.060326 H -6.703671 -1.475412 -1.491275 H -5.926497 0.189782 -1.572394 NMA-30water-NPT-pos-1_08632 FINAL SINGLE POINT ENERGY -248.209897153519 Magnitude (Debye) : 4.77738 C -2.282750 -1.234179 -1.295623 H -2.464761 -2.286548 -1.329468 H -1.725614 -0.861437 -0.453152 H -1.881934 -1.028755 -2.297158 C -3.709457 -0.559107 -1.192062 O -3.799783 0.484648 -0.499298 N -4.542089 -1.280502 -1.804723 H -4.184350 -2.046194 -2.371376 C -6.019015 -0.794642 -1.981920 H -6.147472 -0.761122 -3.063271 H -6.699811 -1.469825 -1.477581 H -5.896277 0.202206 -1.573392 NMA-30water-NPT-pos-1_08633 FINAL SINGLE POINT ENERGY -248.209240595990 Magnitude (Debye) : 4.75495 C -2.281284 -1.234188 -1.301081 H -2.470808 -2.278356 -1.362136 H -1.721210 -0.854450 -0.445802 H -1.864132 -1.008723 -2.295382 C -3.714362 -0.558337 -1.191470 O -3.806859 0.486371 -0.497731 N -4.544787 -1.286747 -1.798125 H -4.180343 -2.028513 -2.387419 C -6.010904 -0.793666 -1.977205 H -6.173477 -0.768375 -3.063645 H -6.694569 -1.462477 -1.464109 H -5.874012 0.215081 -1.573155 NMA-30water-NPT-pos-1_08634 FINAL SINGLE POINT ENERGY -248.211452744389 Magnitude (Debye) : 4.68473 C -2.280921 -1.232931 -1.306917 H -2.474003 -2.277822 -1.388317 H -1.714213 -0.851454 -0.442395 H -1.844840 -0.984491 -2.288036 C -3.715429 -0.556832 -1.189368 O -3.814334 0.487490 -0.496639 N -4.550569 -1.293379 -1.792667 H -4.180518 -2.011596 -2.403030 C -6.000552 -0.792904 -1.972722 H -6.200316 -0.775539 -3.058658 H -6.687745 -1.452775 -1.450704 H -5.860602 0.225463 -1.573062 NMA-30water-NPT-pos-1_08635 FINAL SINGLE POINT ENERGY -248.216307868974 Magnitude (Debye) : 4.57724 C -2.281522 -1.230269 -1.312912 H -2.473824 -2.283846 -1.407942 H -1.706680 -0.854214 -0.444930 H -1.824942 -0.956546 -2.275307 C -3.712818 -0.554743 -1.185932 O -3.822161 0.487957 -0.496019 N -4.559171 -1.300193 -1.788239 H -4.184574 -1.996471 -2.418570 C -5.988228 -0.792206 -1.968482 H -6.226289 -0.782343 -3.046944 H -6.679368 -1.440535 -1.437059 H -5.856341 0.231411 -1.574059 NMA-30water-NPT-pos-1_08636 FINAL SINGLE POINT ENERGY -248.222503418742 Magnitude (Debye) : 4.44581 C -2.283002 -1.226333 -1.318890 H -2.469581 -2.292886 -1.421212 H -1.699826 -0.863550 -0.453765 H -1.805196 -0.925560 -2.258253 C -3.706935 -0.552388 -1.181479 O -3.830270 0.487753 -0.495850 N -4.570099 -1.306910 -1.784630 H -4.192274 -1.983727 -2.434219 C -5.974280 -0.791502 -1.964435 H -6.249950 -0.788551 -3.028842 H -6.669695 -1.425956 -1.422735 H -5.860796 0.232479 -1.576469 NMA-30water-NPT-pos-1_08637 FINAL SINGLE POINT ENERGY -248.228388807848 Magnitude (Debye) : 4.30421 C -2.285318 -1.221413 -1.324747 H -2.460744 -2.300557 -1.428654 H -1.693905 -0.879282 -0.467508 H -1.786232 -0.892305 -2.238572 C -3.698357 -0.550165 -1.176399 O -3.838577 0.486874 -0.496099 N -4.582679 -1.313244 -1.781589 H -4.203533 -1.973380 -2.449814 C -5.959138 -0.790800 -1.960463 H -6.270293 -0.794038 -3.006306 H -6.659152 -1.409538 -1.407236 H -5.872829 0.229792 -1.579985 NMA-30water-NPT-pos-1_08638 FINAL SINGLE POINT ENERGY -248.232532167393 Magnitude (Debye) : 4.16513 C -2.288428 -1.215825 -1.330459 H -2.447243 -2.303179 -1.431216 H -1.688289 -0.900356 -0.483269 H -1.768621 -0.857590 -2.218225 C -3.687769 -0.548476 -1.171092 O -3.846994 0.485330 -0.496725 N -4.596125 -1.318968 -1.778872 H -4.218380 -1.964991 -2.464856 C -5.943325 -0.790166 -1.956407 H -6.286843 -0.798850 -2.982469 H -6.648254 -1.391969 -1.390132 H -5.890756 0.225756 -1.583816 NMA-30water-NPT-pos-1_08639 FINAL SINGLE POINT ENERGY -248.234312102015 Magnitude (Debye) : 4.04006 C -2.292254 -1.209819 -1.336064 H -2.429595 -2.298783 -1.430312 H -1.681797 -0.925144 -0.497325 H -1.752986 -0.822248 -2.198992 C -3.675897 -0.547666 -1.165924 O -3.855437 0.483136 -0.497679 N -4.609599 -1.323935 -1.776265 H -4.236819 -1.957948 -2.478692 C -5.927456 -0.789661 -1.952095 H -6.299586 -0.803219 -2.960847 H -6.637497 -1.373995 -1.371189 H -5.912586 0.223326 -1.587007 NMA-30water-NPT-pos-1_08640 FINAL SINGLE POINT ENERGY -248.233834139574 Magnitude (Debye) : 3.93852 C -2.296618 -1.203504 -1.341604 H -2.408868 -2.287553 -1.427769 H -1.673333 -0.951882 -0.506231 H -1.740073 -0.787159 -2.182114 C -3.663470 -0.547987 -1.161196 O -3.863826 0.480313 -0.498914 N -4.622267 -1.328079 -1.773584 H -4.258649 -1.951780 -2.490760 C -5.912237 -0.789267 -1.947375 H -6.308690 -0.807511 -2.944309 H -6.627268 -1.356306 -1.350481 H -5.936228 0.224908 -1.588862 NMA-30water-NPT-pos-1_08641 FINAL SINGLE POINT ENERGY -248.231461287905 Magnitude (Debye) : 3.86664 C -2.301188 -1.196817 -1.347042 H -2.386522 -2.271779 -1.425687 H -1.662702 -0.979048 -0.508079 H -1.730719 -0.753230 -2.168144 C -3.651185 -0.549587 -1.157134 O -3.872084 0.476882 -0.500379 N -4.633331 -1.331396 -1.770665 H -4.283329 -1.946369 -2.500783 C -5.898451 -0.788815 -1.942148 H -6.314151 -0.812141 -2.934181 H -6.617779 -1.339448 -1.328437 H -5.959589 0.231343 -1.589321 NMA-30water-NPT-pos-1_08642 FINAL SINGLE POINT ENERGY -248.227641313625 Magnitude (Debye) : 3.82579 C -2.305472 -1.189568 -1.352213 H -2.364145 -2.255246 -1.426228 H -1.651081 -1.005484 -0.503195 H -1.725687 -0.721313 -2.157046 C -3.639688 -0.552513 -1.153883 O -3.880127 0.472859 -0.502029 N -4.642076 -1.333924 -1.767362 H -4.309959 -1.941999 -2.508831 C -5.886917 -0.787985 -1.936382 H -6.315599 -0.817478 -2.929956 H -6.609084 -1.323787 -1.305808 H -5.980590 0.241633 -1.589017 NMA-30water-NPT-pos-1_08643 FINAL SINGLE POINT ENERGY -248.223304810619 Magnitude (Debye) : 3.81232 C -2.308890 -1.181566 -1.356847 H -2.343173 -2.241934 -1.431370 H -1.640735 -1.030230 -0.493765 H -1.725448 -0.692067 -2.148454 C -3.629567 -0.556717 -1.151514 O -3.887877 0.468252 -0.503830 N -4.647919 -1.335722 -1.763551 H -4.337367 -1.939235 -2.515229 C -5.878404 -0.786382 -1.930098 H -6.312424 -0.823773 -2.929739 H -6.601158 -1.309531 -1.283555 H -5.997251 0.253569 -1.588997 NMA-30water-NPT-pos-1_08644 FINAL SINGLE POINT ENERGY -248.219934179602 Magnitude (Debye) : 3.81933 C -2.310880 -1.172776 -1.360652 H -2.324697 -2.234312 -1.442673 H -1.634188 -1.052345 -0.482766 H -1.729985 -0.665813 -2.141974 C -3.621340 -0.562081 -1.150035 O -3.895254 0.463064 -0.505755 N -4.650456 -1.336856 -1.759154 H -4.364280 -1.938678 -2.520314 C -5.873507 -0.783656 -1.923348 H -6.304125 -0.831140 -2.931093 H -6.593993 -1.296778 -1.262676 H -6.007885 0.264783 -1.590303 NMA-30water-NPT-pos-1_08645 FINAL SINGLE POINT ENERGY -248.218683341610 Magnitude (Debye) : 3.83967 C -2.310993 -1.163423 -1.363393 H -2.309438 -2.232138 -1.461093 H -1.633400 -1.070876 -0.472912 H -1.738707 -0.642457 -2.137409 C -3.615436 -0.568433 -1.149401 O -3.902183 0.457299 -0.507783 N -4.649502 -1.337386 -1.754152 H -4.389502 -1.940687 -2.524142 C -5.872520 -0.779590 -1.916182 H -6.290642 -0.839567 -2.931846 H -6.587698 -1.285579 -1.244028 H -6.011341 0.273614 -1.593653 NMA-30water-NPT-pos-1_08646 FINAL SINGLE POINT ENERGY -248.219859846908 Magnitude (Debye) : 3.86882 C -2.308951 -1.153952 -1.364937 H -2.297816 -2.232639 -1.486889 H -1.639278 -1.084964 -0.465990 H -1.750510 -0.621485 -2.134829 C -3.612173 -0.575586 -1.149536 O -3.908600 0.450969 -0.509896 N -4.645119 -1.337362 -1.748605 H -4.412037 -1.945215 -2.526291 C -5.875380 -0.774162 -1.908635 H -6.272553 -0.848941 -2.930617 H -6.582552 -1.275981 -1.228180 H -6.007172 0.279580 -1.599284 NMA-30water-NPT-pos-1_08647 FINAL SINGLE POINT ENERGY -248.222836301311 Magnitude (Debye) : 3.90615 C -2.304683 -1.144892 -1.365292 H -2.289976 -2.231850 -1.519627 H -1.651478 -1.093979 -0.462538 H -1.763969 -0.602072 -2.134469 C -3.611727 -0.583355 -1.150347 O -3.914461 0.444103 -0.512071 N -4.637615 -1.336827 -1.742647 H -4.431092 -1.951817 -2.525896 C -5.881677 -0.767543 -1.900729 H -6.251081 -0.859093 -2.927038 H -6.579019 -1.268035 -1.215332 H -5.995684 0.283495 -1.606938 NMA-30water-NPT-pos-1_08648 FINAL SINGLE POINT ENERGY -248.226501569628 Magnitude (Debye) : 3.95409 C -2.298333 -1.136697 -1.364623 H -2.285766 -2.226137 -1.558282 H -1.668406 -1.097622 -0.461718 H -1.777638 -0.583284 -2.136457 C -3.614090 -0.591573 -1.151735 O -3.919752 0.436755 -0.514276 N -4.627529 -1.335826 -1.736467 H -4.446022 -1.959849 -2.521901 C -5.890745 -0.760068 -1.892480 H -6.227934 -0.869824 -2.921680 H -6.577692 -1.261775 -1.205307 H -5.977840 0.287267 -1.615963 NMA-30water-NPT-pos-1_08649 FINAL SINGLE POINT ENERGY -248.229579325449 Magnitude (Debye) : 4.01541 C -2.290245 -1.129640 -1.363265 H -2.284698 -2.213213 -1.601409 H -1.687405 -1.095982 -0.461391 H -1.790334 -0.564318 -2.140489 C -3.619043 -0.600085 -1.153587 O -3.924487 0.429003 -0.516462 N -4.615579 -1.334420 -1.730285 H -4.456274 -1.968760 -2.513417 C -5.901767 -0.752161 -1.883912 H -6.205027 -0.880913 -2.915712 H -6.579173 -1.257157 -1.197615 H -5.955053 0.293290 -1.625517 NMA-30water-NPT-pos-1_08650 FINAL SINGLE POINT ENERGY -248.231134281907 Magnitude (Debye) : 4.09012 C -2.280899 -1.123763 -1.361677 H -2.285977 -2.192571 -1.647343 H -1.705241 -1.089539 -0.458595 H -1.801309 -0.544683 -2.145593 C -3.626128 -0.608722 -1.155765 O -3.928702 0.420950 -0.518569 N -4.602610 -1.332701 -1.724329 H -4.461379 -1.978341 -2.500046 C -5.913899 -0.744227 -1.875069 H -6.184161 -0.892084 -2.910336 H -6.583909 -1.253982 -1.191589 H -5.928933 0.303440 -1.634862 NMA-30water-NPT-pos-1_08651 FINAL SINGLE POINT ENERGY -248.230660585763 Magnitude (Debye) : 4.17327 C -2.270819 -1.118892 -1.360342 H -2.288555 -2.165487 -1.694419 H -1.718981 -1.079121 -0.450639 H -1.810218 -0.524216 -2.150174 C -3.634663 -0.617274 -1.158077 O -3.932441 0.412714 -0.520525 N -4.589542 -1.330807 -1.718821 H -4.461007 -1.988862 -2.482039 C -5.926355 -0.736559 -1.866030 H -6.166775 -0.902943 -2.906194 H -6.592034 -1.251828 -1.186556 H -5.901142 0.318012 -1.643608 NMA-30water-NPT-pos-1_08652 FINAL SINGLE POINT ENERGY -248.227968343875 Magnitude (Debye) : 4.25516 C -2.260463 -1.114688 -1.359600 H -2.291234 -2.134684 -1.741167 H -1.726988 -1.065857 -0.436594 H -1.816956 -0.502942 -2.152315 C -3.643778 -0.625468 -1.160268 O -3.935754 0.404428 -0.522254 N -4.577328 -1.328938 -1.713982 H -4.455046 -2.001035 -2.460269 C -5.938456 -0.729292 -1.856915 H -6.153851 -0.912947 -2.903041 H -6.603270 -1.250026 -1.181998 H -5.873388 0.335303 -1.651756 NMA-30water-NPT-pos-1_08653 FINAL SINGLE POINT ENERGY -248.223331918228 Magnitude (Debye) : 4.32387 C -2.250159 -1.110732 -1.359541 H -2.292776 -2.103637 -1.786410 H -1.729394 -1.051128 -0.418191 H -1.821464 -0.480865 -2.150225 C -3.652488 -0.632968 -1.162023 O -3.938678 0.396236 -0.523676 N -4.566894 -1.327356 -1.710043 H -4.443687 -2.015791 -2.435979 C -5.949640 -0.722445 -1.847885 H -6.145961 -0.921438 -2.899848 H -6.616914 -1.247704 -1.177630 H -5.847445 0.352217 -1.659502 NMA-30water-NPT-pos-1_08654 FINAL SINGLE POINT ENERGY -248.217868359150 Magnitude (Debye) : 4.36836 C -2.240117 -1.106627 -1.360018 H -2.291987 -2.075590 -1.829180 H -1.727656 -1.036497 -0.399272 H -1.823607 -0.457822 -2.142627 C -3.659792 -0.639412 -1.163000 O -3.941241 0.388287 -0.524713 N -4.559074 -1.326376 -1.707238 H -4.427484 -2.033903 -2.410393 C -5.959457 -0.716006 -1.839121 H -6.143383 -0.927749 -2.895258 H -6.631931 -1.243891 -1.173381 H -5.825047 0.365463 -1.666976 NMA-30water-NPT-pos-1_08655 FINAL SINGLE POINT ENERGY -248.213356199182 Magnitude (Debye) : 4.38058 C -2.230488 -1.102093 -1.360790 H -2.287791 -2.052594 -1.868461 H -1.723634 -1.023563 -0.384220 H -1.823159 -0.433438 -2.128985 C -3.664803 -0.644490 -1.162895 O -3.943455 0.380735 -0.525286 N -4.554520 -1.326324 -1.705788 H -4.407382 -2.055591 -2.384305 C -5.967573 -0.710007 -1.830796 H -6.146227 -0.931353 -2.888152 H -6.647135 -1.237672 -1.169285 H -5.807688 0.372680 -1.674079 NMA-30water-NPT-pos-1_08656 FINAL SINGLE POINT ENERGY -248.211347421124 Magnitude (Debye) : 4.35611 C -2.221417 -1.097012 -1.361657 H -2.279273 -2.035033 -1.902980 H -1.718818 -1.013778 -0.376447 H -1.819849 -0.407211 -2.109536 C -3.666891 -0.648037 -1.161528 O -3.945332 0.373736 -0.525319 N -4.553621 -1.327481 -1.705857 H -4.384725 -2.080269 -2.357872 C -5.973772 -0.704558 -1.823059 H -6.154515 -0.931967 -2.878084 H -6.661402 -1.228354 -1.165329 H -5.796392 0.373120 -1.680449 NMA-30water-NPT-pos-1_08657 FINAL SINGLE POINT ENERGY -248.212355100713 Magnitude (Debye) : 4.29541 C -2.213065 -1.091409 -1.362539 H -2.265752 -2.021848 -1.931265 H -1.713943 -1.008299 -0.377523 H -1.813469 -0.378672 -2.085136 C -3.665783 -0.650110 -1.158904 O -3.946887 0.367442 -0.524737 N -4.556431 -1.330004 -1.707496 H -4.361217 -2.106607 -2.330756 C -5.977954 -0.699858 -1.816021 H -6.168220 -0.929616 -2.865466 H -6.673859 -1.215605 -1.161318 H -5.791541 0.367883 -1.685516 NMA-30water-NPT-pos-1_08658 FINAL SINGLE POINT ENERGY -248.215673116497 Magnitude (Debye) : 4.20356 C -2.205595 -1.085381 -1.363497 H -2.246867 -2.011237 -1.951994 H -1.708896 -1.007907 -0.386875 H -1.804004 -0.347616 -2.056974 C -3.661598 -0.650998 -1.155234 O -3.948135 0.361993 -0.523471 N -4.562669 -1.333887 -1.710599 H -4.338829 -2.132881 -2.302492 C -5.980120 -0.696180 -1.809758 H -6.187276 -0.924607 -2.851485 H -6.683996 -1.199531 -1.156794 H -5.792818 0.359776 -1.688605 NMA-30water-NPT-pos-1_08659 FINAL SINGLE POINT ENERGY -248.220041182961 Magnitude (Debye) : 4.08975 C -2.199150 -1.079016 -1.364707 H -2.222655 -2.001402 -1.964423 H -1.702789 -1.012987 -0.401899 H -1.791741 -0.314317 -2.026251 C -3.654788 -0.651161 -1.150888 O -3.949088 0.357501 -0.521469 N -4.571771 -1.338945 -1.714910 H -4.319617 -2.157470 -2.272886 C -5.980355 -0.693823 -1.804318 H -6.211534 -0.917439 -2.837741 H -6.691673 -1.180678 -1.151047 H -5.799283 0.352665 -1.689063 NMA-30water-NPT-pos-1_08660 FINAL SINGLE POINT ENERGY -248.224341379696 Magnitude (Debye) : 3.96648 C -2.193826 -1.072334 -1.366411 H -2.193559 -1.991097 -1.968715 H -1.694220 -1.023566 -0.418518 H -1.777328 -0.279655 -1.993950 C -3.646032 -0.651116 -1.146306 O -3.949741 0.354025 -0.518704 N -4.583000 -1.344859 -1.720058 H -4.305505 -2.179301 -2.242243 C -5.978801 -0.693032 -1.799739 H -6.240667 -0.908649 -2.825689 H -6.697026 -1.159924 -1.143226 H -5.809641 0.350233 -1.686434 NMA-30water-NPT-pos-1_08661 FINAL SINGLE POINT ENERGY -248.227926283990 Magnitude (Debye) : 3.84734 C -2.189629 -1.065265 -1.368809 H -2.160382 -1.979920 -1.966079 H -1.681825 -1.039408 -0.432357 H -1.761706 -0.245057 -1.960770 C -3.636112 -0.651320 -1.141910 O -3.950064 0.351560 -0.515191 N -4.595560 -1.351223 -1.725622 H -4.298064 -2.198105 -2.211421 C -5.975647 -0.693889 -1.796059 H -6.274027 -0.898676 -2.816040 H -6.700270 -1.138302 -1.132540 H -5.822574 0.354394 -1.680629 NMA-30water-NPT-pos-1_08662 FINAL SINGLE POINT ENERGY -248.230247765680 Magnitude (Debye) : 3.74464 C -2.186427 -1.057659 -1.371924 H -2.124163 -1.968326 -1.958668 H -1.665093 -1.060073 -0.440399 H -1.745951 -0.212238 -1.927211 C -3.625816 -0.652094 -1.138028 O -3.949993 0.350018 -0.510993 N -4.608680 -1.357600 -1.731182 H -4.298340 -2.214470 -2.181690 C -5.971126 -0.696244 -1.793309 H -6.310510 -0.887797 -2.808416 H -6.701444 -1.116790 -1.118515 H -5.836942 0.364264 -1.672028 NMA-30water-NPT-pos-1_08663 FINAL SINGLE POINT ENERGY -248.230722694985 Magnitude (Debye) : 3.66760 C -2.183931 -1.049351 -1.375517 H -2.086050 -1.957322 -1.949222 H -1.645047 -1.084859 -0.442238 H -1.731061 -0.182832 -1.893718 C -3.615867 -0.653591 -1.134872 O -3.949427 0.349238 -0.506215 N -4.621662 -1.363569 -1.736362 H -4.306792 -2.229621 -2.154492 C -5.965541 -0.699746 -1.791493 H -6.348512 -0.876191 -2.801442 H -6.700230 -1.096172 -1.101197 H -5.851715 0.376524 -1.661433 NMA-30water-NPT-pos-1_08664 FINAL SINGLE POINT ENERGY -248.229215466505 Magnitude (Debye) : 3.61966 C -2.181722 -1.040257 -1.379134 H -2.047221 -1.947836 -1.940494 H -1.624218 -1.112650 -0.439952 H -1.717766 -0.158029 -1.860817 C -3.606898 -0.655819 -1.132535 O -3.948245 0.349008 -0.501000 N -4.633903 -1.368768 -1.740861 H -4.323369 -2.244999 -2.131129 C -5.959284 -0.703953 -1.790557 H -6.386078 -0.864091 -2.793275 H -6.695950 -1.077034 -1.081211 H -5.865796 0.386908 -1.649906 NMA-30water-NPT-pos-1_08665 FINAL SINGLE POINT ENERGY -248.226433791012 Magnitude (Debye) : 3.59878 C -2.179348 -1.030467 -1.382274 H -2.008912 -1.940000 -1.934649 H -1.605857 -1.141879 -0.436756 H -1.706405 -0.138295 -1.829177 C -3.599432 -0.658690 -1.131034 O -3.946330 0.349087 -0.495509 N -4.644901 -1.372937 -1.744472 H -4.347673 -2.261685 -2.112472 C -5.952821 -0.708434 -1.790376 H -6.421194 -0.851917 -2.782267 H -6.687778 -1.059857 -1.059614 H -5.877949 0.391775 -1.638548 NMA-30water-NPT-pos-1_08666 FINAL SINGLE POINT ENERGY -248.223356822828 Magnitude (Debye) : 3.59907 C -2.176416 -1.020270 -1.384531 H -1.972501 -1.932779 -1.932938 H -1.592976 -1.170711 -0.435516 H -1.696881 -0.123247 -1.799613 C -3.593882 -0.662066 -1.130339 O -3.943588 0.349238 -0.489910 N -4.654245 -1.375953 -1.747093 H -4.379117 -2.279867 -2.098800 C -5.946645 -0.712841 -1.790750 H -6.452133 -0.840331 -2.767520 H -6.675071 -1.045146 -1.037620 H -5.886871 0.389098 -1.628333 NMA-30water-NPT-pos-1_08667 FINAL SINGLE POINT ENERGY -248.220918507815 Magnitude (Debye) : 3.61341 C -2.172653 -1.010104 -1.385671 H -1.939509 -1.924232 -1.935791 H -1.587689 -1.197349 -0.437867 H -1.688723 -0.111705 -1.773002 C -3.590534 -0.665800 -1.130402 O -3.939962 0.349248 -0.484361 N -4.661610 -1.377838 -1.748712 H -4.416965 -2.298631 -2.089789 C -5.941211 -0.716935 -1.791426 H -6.477752 -0.830214 -2.749188 H -6.657649 -1.033502 -1.016288 H -5.891343 0.378874 -1.619970 NMA-30water-NPT-pos-1_08668 FINAL SINGLE POINT ENERGY -248.219425952872 Magnitude (Debye) : 3.63600 C -2.167949 -1.000451 -1.385631 H -1.911451 -1.912222 -1.943169 H -1.590911 -1.220329 -0.443932 H -1.681244 -0.101974 -1.750138 C -3.589547 -0.669760 -1.131179 O -3.935440 0.348936 -0.479005 N -4.666766 -1.378729 -1.749397 H -4.460231 -2.316187 -2.084664 C -5.936875 -0.720602 -1.792110 H -6.497684 -0.822580 -2.728535 H -6.635955 -1.025597 -0.996315 H -5.890388 0.363107 -1.613834 NMA-30water-NPT-pos-1_08669 FINAL SINGLE POINT ENERGY -248.218906643099 Magnitude (Debye) : 3.66398 C -2.162356 -0.991711 -1.384499 H -1.889582 -1.895142 -1.954928 H -1.602289 -1.238760 -0.452348 H -1.673809 -0.092315 -1.731538 C -3.590952 -0.673828 -1.132628 O -3.930047 0.348159 -0.473966 N -4.669597 -1.378830 -1.749268 H -4.507509 -2.330420 -2.082445 C -5.933854 -0.723848 -1.792501 H -6.512377 -0.818460 -2.707738 H -6.611043 -1.022078 -0.977949 H -5.883402 0.345470 -1.609944 NMA-30water-NPT-pos-1_08670 FINAL SINGLE POINT ENERGY -248.219148309032 Magnitude (Debye) : 3.69730 C -2.156074 -0.984109 -1.382493 H -1.874675 -1.872347 -1.971021 H -1.620291 -1.252465 -0.460470 H -1.666119 -0.081509 -1.717248 C -3.594642 -0.677902 -1.134714 O -3.923840 0.346808 -0.469347 N -4.670101 -1.378352 -1.748472 H -4.556885 -2.339535 -2.082180 C -5.932209 -0.726764 -1.792302 H -6.522908 -0.818766 -2.689434 H -6.584407 -1.023402 -0.961061 H -5.870246 0.330460 -1.608035 NMA-30water-NPT-pos-1_08671 FINAL SINGLE POINT ENERGY -248.219964402309 Magnitude (Debye) : 3.73714 C -2.149408 -0.977648 -1.379924 H -1.866881 -1.844272 -1.991529 H -1.642486 -1.262009 -0.464824 H -1.658394 -0.069251 -1.706741 C -3.600373 -0.681886 -1.137393 O -3.916889 0.344804 -0.465233 N -4.668389 -1.377469 -1.747166 H -4.605981 -2.342568 -2.083127 C -5.931855 -0.729441 -1.791250 H -6.530556 -0.824146 -2.676010 H -6.557710 -1.029672 -0.945325 H -5.851319 0.321989 -1.607777 NMA-30water-NPT-pos-1_08672 FINAL SINGLE POINT ENERGY -248.221048817423 Magnitude (Debye) : 3.78435 C -2.142709 -0.972133 -1.377130 H -1.865731 -1.812266 -2.016560 H -1.666126 -1.268502 -0.462011 H -1.651330 -0.056157 -1.698960 C -3.607763 -0.685682 -1.140605 O -3.909267 0.342102 -0.461683 N -4.664668 -1.376286 -1.745499 H -4.652146 -2.339618 -2.084863 C -5.932602 -0.731868 -1.789140 H -6.536229 -0.834850 -2.668801 H -6.532511 -1.040518 -0.930465 H -5.827640 0.321780 -1.609047 NMA-30water-NPT-pos-1_08673 FINAL SINGLE POINT ENERGY -248.221847788540 Magnitude (Debye) : 3.83824 C -2.136306 -0.967278 -1.374374 H -1.870259 -1.778213 -2.046023 H -1.688968 -1.273151 -0.450089 H -1.645864 -0.043401 -1.692515 C -3.616320 -0.689195 -1.144274 O -3.901051 0.338692 -0.458735 N -4.659236 -1.374847 -1.743610 H -4.692709 -2.331814 -2.087316 C -5.934217 -0.733882 -1.785852 H -6.540024 -0.850653 -2.667560 H -6.510064 -1.055075 -0.916453 H -5.800929 0.328566 -1.612075 NMA-30water-NPT-pos-1_08674 FINAL SINGLE POINT ENERGY -248.221576836876 Magnitude (Debye) : 3.89679 C -2.130455 -0.962839 -1.371757 H -1.879231 -1.744006 -2.079336 H -1.709909 -1.276740 -0.429817 H -1.642857 -0.032166 -1.685947 C -3.625458 -0.692334 -1.148304 O -3.892337 0.334608 -0.456398 N -4.652470 -1.373150 -1.741627 H -4.725223 -2.321040 -2.090725 C -5.936469 -0.735229 -1.781371 H -6.541194 -0.870870 -2.670511 H -6.491232 -1.072065 -0.903607 H -5.773535 0.338754 -1.617294 NMA-30water-NPT-pos-1_08675 FINAL SINGLE POINT ENERGY -248.219854624695 Magnitude (Debye) : 3.95761 C -2.125339 -0.958712 -1.369213 H -1.891389 -1.711052 -2.115140 H -1.728966 -1.279435 -0.404758 H -1.642834 -0.023179 -1.677980 C -3.634536 -0.695011 -1.152582 O -3.883239 0.329927 -0.454652 N -4.644816 -1.371186 -1.739680 H -4.747689 -2.309467 -2.095524 C -5.939141 -0.735678 -1.775774 H -6.538542 -0.894451 -2.674967 H -6.476498 -1.089969 -0.892515 H -5.748145 0.348040 -1.625034 NMA-30water-NPT-pos-1_08676 FINAL SINGLE POINT ENERGY -248.217002400539 Magnitude (Debye) : 4.01869 C -2.121107 -0.954951 -1.366615 H -1.905603 -1.680045 -2.151232 H -1.746679 -1.281032 -0.380029 H -1.645861 -0.016449 -1.667711 C -3.642884 -0.697146 -1.156984 O -3.873899 0.324766 -0.453448 N -4.636764 -1.368980 -1.737903 H -4.758680 -2.299023 -2.102183 C -5.942034 -0.735129 -1.769209 H -6.530987 -0.920154 -2.678179 H -6.466059 -1.107226 -0.883835 H -5.727362 0.352921 -1.635295 NMA-30water-NPT-pos-1_08677 FINAL SINGLE POINT ENERGY -248.214016812750 Magnitude (Debye) : 4.07788 C -2.117919 -0.951723 -1.363883 H -1.920882 -1.651100 -2.184837 H -1.763470 -1.281386 -0.360581 H -1.651554 -0.011244 -1.654689 C -3.649848 -0.698664 -1.161379 O -3.864480 0.319282 -0.452714 N -4.628831 -1.366611 -1.736437 H -4.757351 -2.290949 -2.111023 C -5.944964 -0.733651 -1.761861 H -6.518040 -0.946720 -2.678062 H -6.459933 -1.122427 -0.878052 H -5.713316 0.351584 -1.647680 NMA-30water-NPT-pos-1_08678 FINAL SINGLE POINT ENERGY -248.211885901072 Magnitude (Debye) : 4.13187 C -2.115965 -0.949224 -1.361049 H -1.936298 -1.624129 -2.213153 H -1.779315 -1.280721 -0.349910 H -1.659194 -0.006307 -1.638883 C -3.654833 -0.699501 -1.165640 O -3.855154 0.313657 -0.452356 N -4.621522 -1.364218 -1.735426 H -4.743410 -2.285577 -2.122103 C -5.947768 -0.731492 -1.753931 H -6.500041 -0.973038 -2.673641 H -6.458051 -1.134458 -0.875266 H -5.707382 0.344258 -1.661459 NMA-30water-NPT-pos-1_08679 FINAL SINGLE POINT ENERGY -248.211165041029 Magnitude (Debye) : 4.17544 C -2.115445 -0.947600 -1.358252 H -1.950899 -1.599201 -2.233980 H -1.793670 -1.279763 -0.349408 H -1.667948 -0.000269 -1.620568 C -3.657338 -0.699608 -1.169653 O -3.846088 0.308081 -0.452270 N -4.615275 -1.361976 -1.734995 H -4.717112 -2.282374 -2.135189 C -5.950286 -0.729055 -1.745606 H -6.478186 -0.998296 -2.665194 H -6.460307 -1.142592 -0.875081 H -5.710008 0.333210 -1.675687 NMA-30water-NPT-pos-1_08680 FINAL SINGLE POINT ENERGY -248.211805692072 Magnitude (Debye) : 4.20217 C -2.116530 -0.946875 -1.355724 H -1.963692 -1.576759 -2.246206 H -1.805532 -1.279746 -0.358178 H -1.677100 0.007812 -1.600161 C -3.657004 -0.698967 -1.173334 O -3.837416 0.302744 -0.452347 N -4.610396 -1.360046 -1.735221 H -4.679291 -2.280159 -2.149815 C -5.952362 -0.726848 -1.737050 H -6.454356 -1.022062 -2.654125 H -6.466559 -1.146513 -0.876619 H -5.720705 0.322359 -1.689373 NMA-30water-NPT-pos-1_08681 FINAL SINGLE POINT ENERGY -248.213543318141 Magnitude (Debye) : 4.20573 C -2.119334 -0.946912 -1.353750 H -1.973661 -1.557669 -2.250088 H -1.813562 -1.282336 -0.373214 H -1.686238 0.018007 -1.578099 C -3.653646 -0.697606 -1.176633 O -3.829225 0.297817 -0.452479 N -4.607008 -1.358538 -1.736108 H -4.631397 -2.277413 -2.165399 C -5.953835 -0.725404 -1.728396 H -6.430807 -1.044270 -2.642566 H -6.476593 -1.146273 -0.878663 H -5.738278 0.316274 -1.701657 NMA-30water-NPT-pos-1_08682 FINAL SINGLE POINT ENERGY -248.216234864375 Magnitude (Debye) : 4.18282 C -2.123887 -0.947429 -1.352615 H -1.979834 -1.543141 -2.247289 H -1.816320 -1.289394 -0.390113 H -1.695267 0.029380 -1.554805 C -3.647296 -0.695608 -1.179549 O -3.821565 0.293449 -0.452562 N -4.605037 -1.357483 -1.737580 H -4.575512 -2.272564 -2.181371 C -5.954555 -0.725146 -1.719771 H -6.409750 -1.065043 -2.632702 H -6.490057 -1.142185 -0.879917 H -5.761304 0.318422 -1.711966 NMA-30water-NPT-pos-1_08683 FINAL SINGLE POINT ENERGY -248.219556171359 Magnitude (Debye) : 4.13483 C -2.130114 -0.948078 -1.352504 H -1.981369 -1.534517 -2.240590 H -1.812704 -1.302492 -0.404560 H -1.704266 0.040243 -1.530748 C -3.638212 -0.693108 -1.182123 O -3.814458 0.289762 -0.452505 N -4.604229 -1.356835 -1.739494 H -4.514299 -2.264216 -2.197295 C -5.954417 -0.726257 -1.711329 H -6.392929 -1.084402 -2.625997 H -6.506345 -1.134685 -0.879329 H -5.788586 0.329325 -1.720026 NMA-30water-NPT-pos-1_08684 FINAL SINGLE POINT ENERGY -248.222728369399 Magnitude (Debye) : 4.06797 C -2.137801 -0.948585 -1.353394 H -1.977664 -1.532876 -2.233167 H -1.802536 -1.322233 -0.414246 H -1.713244 0.048679 -1.506512 C -3.626862 -0.690273 -1.184423 O -3.807910 0.286853 -0.452229 N -4.604191 -1.356481 -1.741652 H -4.450892 -2.251299 -2.212925 C -5.953400 -0.728656 -1.703279 H -6.381351 -1.102012 -2.622630 H -6.524472 -1.124212 -0.876375 H -5.819201 0.345998 -1.725756 NMA-30water-NPT-pos-1_08685 FINAL SINGLE POINT ENERGY -248.224562117429 Magnitude (Debye) : 3.99157 C -2.146557 -0.948884 -1.355053 H -1.968533 -1.538486 -2.227530 H -1.786991 -1.347761 -0.419961 H -1.721944 0.053100 -1.482833 C -3.613898 -0.687279 -1.186520 O -3.801912 0.284790 -0.451673 N -4.604447 -1.356270 -1.743836 H -4.388751 -2.233233 -2.228218 C -5.951605 -0.732092 -1.695878 H -6.375278 -1.117143 -2.621470 H -6.543021 -1.111167 -0.871191 H -5.852178 0.363241 -1.729161 NMA-30water-NPT-pos-1_08686 FINAL SINGLE POINT ENERGY -248.224363347297 Magnitude (Debye) : 3.91599 C -2.155826 -0.949180 -1.357171 H -1.954394 -1.550331 -2.224592 H -1.768470 -1.376915 -0.424888 H -1.729734 0.052668 -1.460576 C -3.600108 -0.684279 -1.188469 O -3.796453 0.283614 -0.450798 N -4.604507 -1.356030 -1.745832 H -4.331381 -2.210054 -2.243373 C -5.949269 -0.736288 -1.689387 H -6.374438 -1.128903 -2.620597 H -6.560231 -1.095998 -0.864467 H -5.886211 0.375730 -1.730318 NMA-30water-NPT-pos-1_08687 FINAL SINGLE POINT ENERGY -248.222270451358 Magnitude (Debye) : 3.85106 C -2.164928 -0.949915 -1.359528 H -1.936387 -1.566091 -2.223526 H -1.749964 -1.406937 -0.432759 H -1.735628 0.047489 -1.440643 C -3.586370 -0.681383 -1.190292 O -3.791518 0.283337 -0.449589 N -4.603926 -1.355579 -1.747444 H -4.281949 -2.182491 -2.258862 C -5.946714 -0.741030 -1.684023 H -6.378289 -1.136567 -2.618028 H -6.574241 -1.079334 -0.857131 H -5.919621 0.379614 -1.729416 NMA-30water-NPT-pos-1_08688 FINAL SINGLE POINT ENERGY -248.219285366015 Magnitude (Debye) : 3.80486 C -2.173129 -0.951646 -1.362063 H -1.916254 -1.582698 -2.222524 H -1.734305 -1.435245 -0.446267 H -1.738407 0.038534 -1.423863 C -3.573578 -0.678645 -1.191969 O -3.787077 0.283941 -0.448055 N -4.602347 -1.354732 -1.748504 H -4.242957 -2.151973 -2.275463 C -5.944267 -0.746190 -1.679922 H -6.386221 -1.139875 -2.612329 H -6.583395 -1.062102 -0.849973 H -5.950524 0.373292 -1.726782 NMA-30water-NPT-pos-1_08689 FINAL SINGLE POINT ENERGY -248.216652283030 Magnitude (Debye) : 3.78286 C -2.179726 -0.954898 -1.364840 H -1.896029 -1.597173 -2.219906 H -1.723624 -1.459968 -0.466314 H -1.736851 0.027286 -1.410878 C -3.562560 -0.676062 -1.193442 O -3.783078 0.285379 -0.446223 N -4.599519 -1.353303 -1.748870 H -4.215983 -2.120445 -2.294239 C -5.942176 -0.751731 -1.677123 H -6.397691 -1.139198 -2.602982 H -6.586512 -1.045563 -0.843334 H -5.977040 0.357623 -1.722878 NMA-30water-NPT-pos-1_08690 FINAL SINGLE POINT ENERGY -248.215274153698 Magnitude (Debye) : 3.78739 C -2.184122 -0.960033 -1.367988 H -1.877654 -1.607326 -2.214957 H -1.719039 -1.480234 -0.491876 H -1.730048 0.015175 -1.402078 C -3.553998 -0.673585 -1.194627 O -3.779445 0.287582 -0.444138 N -4.595311 -1.351125 -1.748435 H -4.201612 -2.090028 -2.316388 C -5.940559 -0.757698 -1.675569 H -6.412290 -1.135552 -2.590469 H -6.583048 -1.031231 -0.836951 H -5.997526 0.335794 -1.718262 NMA-30water-NPT-pos-1_08691 FINAL SINGLE POINT ENERGY -248.215530566024 Magnitude (Debye) : 3.81781 C -2.185915 -0.967152 -1.371655 H -1.862653 -1.612172 -2.208334 H -1.720523 -1.496299 -0.520153 H -1.717693 0.003027 -1.397589 C -3.548354 -0.671137 -1.195441 O -3.776089 0.290464 -0.441851 N -4.589715 -1.348078 -1.747148 H -4.199604 -2.062531 -2.342955 C -5.939401 -0.764206 -1.675127 H -6.429762 -1.130478 -2.576128 H -6.573124 -1.020712 -0.829999 H -6.010783 0.312799 -1.713530 NMA-30water-NPT-pos-1_08692 FINAL SINGLE POINT ENERGY -248.217304375954 Magnitude (Debye) : 3.87095 C -2.184957 -0.976057 -1.375983 H -1.851917 -1.612070 -2.202078 H -1.726935 -1.509551 -0.546903 H -1.700246 -0.009225 -1.397293 C -3.545817 -0.668642 -1.195817 O -3.772929 0.293933 -0.439420 N -4.582842 -1.344134 -1.745046 H -4.209191 -2.038913 -2.374369 C -5.938588 -0.771390 -1.675619 H -6.449919 -1.125767 -2.561745 H -6.557382 -1.015445 -0.821333 H -6.016171 0.294253 -1.709234 NMA-30water-NPT-pos-1_08693 FINAL SINGLE POINT ENERGY -248.220441635336 Magnitude (Debye) : 3.94150 C -2.181378 -0.986293 -1.381069 H -1.845629 -1.608612 -2.199312 H -1.736315 -1.522240 -0.567167 H -1.678842 -0.022392 -1.400864 C -3.546280 -0.666034 -1.195724 O -3.769899 0.297902 -0.436904 N -4.574908 -1.339385 -1.742292 H -4.229345 -2.018918 -2.409960 C -5.937966 -0.779298 -1.676847 H -6.472426 -1.123072 -2.548945 H -6.536701 -1.016434 -0.809900 H -6.013579 0.284470 -1.705772 NMA-30water-NPT-pos-1_08694 FINAL SINGLE POINT ENERGY -248.224382725154 Magnitude (Debye) : 4.02278 C -2.175521 -0.997281 -1.386920 H -1.843400 -1.604199 -2.203517 H -1.746598 -1.536730 -0.576650 H -1.655001 -0.037578 -1.407791 C -3.549348 -0.663263 -1.195167 O -3.766953 0.302288 -0.434353 N -4.566229 -1.334040 -1.739180 H -4.258802 -2.001161 -2.447736 C -5.937413 -0.787790 -1.678620 H -6.496532 -1.123541 -2.538595 H -6.511891 -1.024011 -0.795218 H -6.003323 0.284549 -1.703334 NMA-30water-NPT-pos-1_08695 FINAL SINGLE POINT ENERGY -248.228163824333 Magnitude (Debye) : 4.10727 C -2.167826 -1.008523 -1.393401 H -1.844658 -1.601265 -2.217383 H -1.756576 -1.554369 -0.573535 H -1.630249 -0.055656 -1.417413 C -3.554401 -0.660294 -1.194174 O -3.764072 0.307024 -0.431812 N -4.557228 -1.328398 -1.736125 H -4.295863 -1.983660 -2.484684 C -5.936878 -0.796517 -1.680751 H -6.520919 -1.127613 -2.530498 H -6.483521 -1.037750 -0.777730 H -5.986141 0.291864 -1.701908 NMA-30water-NPT-pos-1_08696 FINAL SINGLE POINT ENERGY -248.230404755962 Magnitude (Debye) : 4.18788 C -2.158705 -1.019788 -1.400250 H -1.849167 -1.601344 -2.241501 H -1.766414 -1.574700 -0.559638 H -1.605789 -0.076892 -1.428980 C -3.560659 -0.657092 -1.192787 O -3.761264 0.312051 -0.429320 N -4.548425 -1.322789 -1.733594 H -4.338172 -1.964613 -2.517545 C -5.936376 -0.805027 -1.683042 H -6.543796 -1.135085 -2.523566 H -6.451956 -1.056555 -0.758832 H -5.963277 0.301412 -1.701354 NMA-30water-NPT-pos-1_08697 FINAL SINGLE POINT ENERGY -248.230136583835 Magnitude (Debye) : 4.25779 C -2.148513 -1.031146 -1.407177 H -1.857286 -1.604546 -2.273697 H -1.777219 -1.595760 -0.539824 H -1.582294 -0.100806 -1.441728 C -3.567270 -0.653622 -1.191047 O -3.758548 0.317321 -0.426908 N -4.540392 -1.317516 -1.732033 H -4.382680 -1.943035 -2.543689 C -5.935924 -0.812900 -1.685269 H -6.563239 -1.145360 -2.516341 H -6.417577 -1.078874 -0.740540 H -5.936503 0.307908 -1.701460 NMA-30water-NPT-pos-1_08698 FINAL SINGLE POINT ENERGY -248.227562713691 Magnitude (Debye) : 4.31188 C -2.137589 -1.042851 -1.413972 H -1.869739 -1.609824 -2.309582 H -1.790105 -1.615153 -0.520100 H -1.559865 -0.126260 -1.454959 C -3.573380 -0.649840 -1.188986 O -3.755937 0.322779 -0.424606 N -4.533663 -1.312807 -1.731791 H -4.425875 -1.919083 -2.561804 C -5.935480 -0.819838 -1.687175 H -6.577610 -1.157737 -2.507577 H -6.381025 -1.102975 -0.724936 H -5.907967 0.307383 -1.701987 NMA-30water-NPT-pos-1_08699 FINAL SINGLE POINT ENERGY -248.223875214378 Magnitude (Debye) : 4.34730 C -2.126315 -1.055178 -1.420536 H -1.887124 -1.615748 -2.343978 H -1.805532 -1.631045 -0.505790 H -1.538159 -0.151758 -1.468094 C -3.578220 -0.645714 -1.186639 O -3.753425 0.328366 -0.422447 N -4.528661 -1.308782 -1.733059 H -4.464197 -1.894100 -2.572315 C -5.934913 -0.825692 -1.688488 H -6.585907 -1.171648 -2.496676 H -6.343359 -1.127191 -0.713608 H -5.879961 0.298003 -1.702688 NMA-30water-NPT-pos-1_08700 FINAL SINGLE POINT ENERGY -248.220380000844 Magnitude (Debye) : 4.36406 C -2.115124 -1.068288 -1.426857 H -1.909545 -1.621227 -2.372353 H -1.823123 -1.642678 -0.500450 H -1.516684 -0.175908 -1.480701 C -3.581187 -0.641237 -1.184059 O -3.751001 0.334004 -0.420472 N -4.525630 -1.305441 -1.735845 H -4.494459 -1.870422 -2.577401 C -5.934028 -0.830469 -1.688951 H -6.587961 -1.186793 -2.483881 H -6.306084 -1.150113 -0.707246 H -5.854691 0.280351 -1.703336 NMA-30water-NPT-pos-1_08701 FINAL SINGLE POINT ENERGY -248.217850208089 Magnitude (Debye) : 4.36472 C -2.104479 -1.082152 -1.432984 H -1.936511 -1.625888 -2.391743 H -1.841770 -1.650525 -0.505425 H -1.495150 -0.197891 -1.492493 C -3.581903 -0.636452 -1.181343 O -3.748645 0.339604 -0.418734 N -4.524606 -1.302672 -1.739989 H -4.514201 -1.850924 -2.580519 C -5.932605 -0.834332 -1.688358 H -6.584432 -1.203166 -2.470223 H -6.271041 -1.170718 -0.705463 H -5.834059 0.257404 -1.703743 NMA-30water-NPT-pos-1_08702 FINAL SINGLE POINT ENERGY -248.216465148796 Magnitude (Debye) : 4.35306 C -2.094827 -1.096521 -1.439007 H -1.967038 -1.630187 -2.401195 H -1.859834 -1.656283 -0.519699 H -1.473719 -0.217754 -1.503306 C -3.580230 -0.631457 -1.178634 O -3.746344 0.345066 -0.417295 N -4.525414 -1.300301 -1.745225 H -4.521866 -1.838232 -2.585304 C -5.930449 -0.837576 -1.686585 H -6.576591 -1.220974 -2.457239 H -6.240200 -1.188424 -0.706838 H -5.819489 0.234155 -1.703790 NMA-30water-NPT-pos-1_08703 FINAL SINGLE POINT ENERGY -248.216209162527 Magnitude (Debye) : 4.33187 C -2.086577 -1.110943 -1.445046 H -1.999843 -1.635364 -2.401871 H -1.875385 -1.662749 -0.539996 H -1.453033 -0.236350 -1.513086 C -3.576252 -0.626401 -1.176118 O -3.744086 0.350287 -0.416221 N -4.527709 -1.298158 -1.751300 H -4.516802 -1.833748 -2.594015 C -5.927431 -0.840577 -1.683615 H -6.565936 -1.240427 -2.446499 H -6.215429 -1.203063 -0.709226 H -5.811886 0.216528 -1.703438 NMA-30water-NPT-pos-1_08704 FINAL SINGLE POINT ENERGY -248.217290502682 Magnitude (Debye) : 4.30174 C -2.080075 -1.124840 -1.451219 H -2.033589 -1.643266 -2.396826 H -1.886523 -1.673398 -0.561408 H -1.433989 -0.254974 -1.521896 C -3.570222 -0.621476 -1.174009 O -3.741874 0.355167 -0.415580 N -4.531039 -1.296137 -1.758076 H -4.499203 -1.836974 -2.606330 C -5.923524 -0.843672 -1.679545 H -6.553753 -1.261459 -2.439066 H -6.198247 -1.214739 -0.710307 H -5.811780 0.209372 -1.702725 NMA-30water-NPT-pos-1_08705 FINAL SINGLE POINT ENERGY -248.219927534523 Magnitude (Debye) : 4.26233 C -2.075591 -1.137650 -1.457565 H -2.067113 -1.655961 -2.390272 H -1.891800 -1.691424 -0.578976 H -1.417401 -0.274870 -1.529919 C -3.562511 -0.616894 -1.172522 O -3.739720 0.359621 -0.415438 N -4.534886 -1.294204 -1.765534 H -4.470155 -1.845645 -2.619447 C -5.918808 -0.847016 -1.674574 H -6.540785 -1.283488 -2.435100 H -6.189579 -1.223588 -0.708293 H -5.819559 0.214177 -1.701720 NMA-30water-NPT-pos-1_08706 FINAL SINGLE POINT ENERGY -248.223838693194 Magnitude (Debye) : 4.21470 C -2.073293 -1.149026 -1.463966 H -2.099550 -1.675055 -2.386152 H -1.890643 -1.718335 -0.590000 H -1.403668 -0.296819 -1.537457 C -3.553538 -0.612865 -1.171838 O -3.737629 0.363568 -0.415857 N -4.538686 -1.292353 -1.773699 H -4.431706 -1.856596 -2.629423 C -5.913443 -0.850520 -1.668943 H -6.527187 -1.305386 -2.433805 H -6.189551 -1.229542 -0.702558 H -5.835472 0.228195 -1.700458 NMA-30water-NPT-pos-1_08707 FINAL SINGLE POINT ENERGY -248.227888773614 Magnitude (Debye) : 4.16280 C -2.073243 -1.158994 -1.470145 H -2.130251 -1.700874 -2.386477 H -1.883550 -1.752978 -0.595499 H -1.392589 -0.320917 -1.544911 C -3.543713 -0.609569 -1.172081 O -3.735581 0.366937 -0.416897 N -4.541842 -1.290542 -1.782533 H -4.386734 -1.866795 -2.632735 C -5.907649 -0.853945 -1.662878 H -6.512752 -1.325691 -2.433742 H -6.197391 -1.232246 -0.693877 H -5.859319 0.245779 -1.698926 NMA-30water-NPT-pos-1_08708 FINAL SINGLE POINT ENERGY -248.230854238053 Magnitude (Debye) : 4.11203 C -2.075425 -1.167955 -1.475805 H -2.158564 -1.731983 -2.390482 H -1.871893 -1.791904 -0.599401 H -1.383367 -0.346584 -1.552758 C -3.533408 -0.607139 -1.173304 O -3.733521 0.369649 -0.418618 N -4.543760 -1.288664 -1.791876 H -4.338593 -1.874099 -2.627327 C -5.901672 -0.857041 -1.656552 H -6.497265 -1.342979 -2.433349 H -6.211514 -1.231198 -0.684125 H -5.890153 0.260746 -1.697103 NMA-30water-NPT-pos-1_08709 FINAL SINGLE POINT ENERGY -248.232317660876 Magnitude (Debye) : 4.06748 C -2.079780 -1.176530 -1.480761 H -2.183709 -1.765532 -2.395352 H -1.857501 -1.830742 -0.606306 H -1.374857 -0.372822 -1.561509 C -3.522962 -0.605643 -1.175485 O -3.731371 0.371626 -0.421080 N -4.543908 -1.286541 -1.801442 H -4.290663 -1.877665 -2.613064 C -5.895775 -0.859642 -1.650089 H -6.480821 -1.356225 -2.431425 H -6.229763 -1.226032 -0.675578 H -5.926272 0.268199 -1.695021 NMA-30water-NPT-pos-1_08710 FINAL SINGLE POINT ENERGY -248.232707982993 Magnitude (Debye) : 4.03336 C -2.086195 -1.185349 -1.484971 H -2.204901 -1.798185 -2.397837 H -1.842253 -1.865524 -0.619633 H -1.366011 -0.398659 -1.571650 C -3.512688 -0.605090 -1.178547 O -3.729043 0.372791 -0.424344 N -4.541880 -1.283924 -1.810840 H -4.245876 -1.878106 -2.591763 C -5.890205 -0.861684 -1.643589 H -6.463987 -1.365048 -2.427456 H -6.249748 -1.216804 -0.670152 H -5.965447 0.265416 -1.692820 NMA-30water-NPT-pos-1_08711 FINAL SINGLE POINT ENERGY -248.232553629551 Magnitude (Debye) : 4.01434 C -2.094471 -1.194880 -1.488499 H -2.221574 -1.827043 -2.395632 H -1.827796 -1.893463 -0.640802 H -1.356375 -0.423611 -1.583562 C -3.502880 -0.605429 -1.182368 O -3.726451 0.373080 -0.428462 N -4.537435 -1.280512 -1.819612 H -4.206332 -1.877416 -2.566864 C -5.885154 -0.863209 -1.637153 H -6.447783 -1.369800 -2.421703 H -6.269170 -1.204163 -0.668820 H -6.005235 0.252124 -1.690774 NMA-30water-NPT-pos-1_08712 FINAL SINGLE POINT ENERGY -248.232008532681 Magnitude (Debye) : 4.01510 C -2.104305 -1.205332 -1.491475 H -2.233580 -1.850250 -2.388083 H -1.815354 -1.913291 -0.669101 H -1.346393 -0.447879 -1.597460 C -3.493810 -0.606576 -1.186808 O -3.723523 0.372454 -0.433467 N -4.530511 -1.275986 -1.827305 H -4.173214 -1.878559 -2.542617 C -5.880733 -0.864358 -1.630904 H -6.433520 -1.371498 -2.415082 H -6.286121 -1.189378 -0.671323 H -6.043313 0.230492 -1.689300 NMA-30water-NPT-pos-1_08713 FINAL SINGLE POINT ENERGY -248.230809712642 Magnitude (Debye) : 4.03873 C -2.115304 -1.216652 -1.494074 H -2.241293 -1.867275 -2.376359 H -1.805578 -1.925404 -0.701821 H -1.337323 -0.472162 -1.613363 C -3.485729 -0.608431 -1.191730 O -3.720217 0.370916 -0.439364 N -4.521221 -1.270082 -1.833572 H -4.147115 -1.884504 -2.522766 C -5.876969 -0.865373 -1.625010 H -6.422518 -1.371605 -2.408846 H -6.299291 -1.174245 -0.676171 H -6.077804 0.204873 -1.688966 NMA-30water-NPT-pos-1_08714 FINAL SINGLE POINT ENERGY -248.228897699874 Magnitude (Debye) : 4.08511 C -2.127044 -1.228553 -1.496502 H -2.245603 -1.878966 -2.363288 H -1.798414 -1.931823 -0.734577 H -1.330799 -0.497198 -1.631114 C -3.478848 -0.610893 -1.197017 O -3.716528 0.368514 -0.446125 N -4.509802 -1.262687 -1.838273 H -4.128747 -1.896940 -2.509160 C -5.873814 -0.866569 -1.619688 H -6.415754 -1.371687 -2.404112 H -6.308028 -1.160833 -0.680974 H -6.107484 0.181007 -1.690433 NMA-30water-NPT-pos-1_08715 FINAL SINGLE POINT ENERGY -248.226671511219 Magnitude (Debye) : 4.14977 C -2.139118 -1.240603 -1.498963 H -2.247795 -1.887317 -2.352816 H -1.793135 -1.935780 -0.762012 H -1.328254 -0.523307 -1.650413 C -3.473300 -0.613872 -1.202572 O -3.712479 0.365343 -0.453686 N -4.496567 -1.253889 -1.841519 H -4.119371 -1.915411 -2.501141 C -5.871168 -0.868259 -1.615190 H -6.413525 -1.373020 -2.401389 H -6.312156 -1.151099 -0.683116 H -6.131704 0.164428 -1.694321 NMA-30water-NPT-pos-1_08716 FINAL SINGLE POINT ENERGY -248.225228929727 Magnitude (Debye) : 4.22518 C -2.151161 -1.252374 -1.501626 H -2.249306 -1.894841 -2.348932 H -1.788729 -1.940650 -0.779141 H -1.330448 -0.550122 -1.670869 C -3.469103 -0.617276 -1.208304 O -3.708095 0.361543 -0.461945 N -4.481904 -1.243969 -1.843610 H -4.120461 -1.937539 -2.496182 C -5.868926 -0.870623 -1.611757 H -6.415285 -1.376310 -2.400322 H -6.311609 -1.146429 -0.680645 H -6.149974 0.158370 -1.700969 NMA-30water-NPT-pos-1_08717 FINAL SINGLE POINT ENERGY -248.224994590819 Magnitude (Debye) : 4.30314 C -2.162818 -1.263646 -1.504581 H -2.251420 -1.903564 -2.354156 H -1.784689 -1.948385 -0.783132 H -1.337227 -0.576579 -1.692039 C -3.466126 -0.621000 -1.214104 O -3.703391 0.357281 -0.470764 N -4.466316 -1.233326 -1.844948 H -4.132903 -1.960051 -2.491177 C -5.867015 -0.873615 -1.609561 H -6.419761 -1.381636 -2.399799 H -6.306073 -1.147295 -0.673053 H -6.161528 0.162422 -1.710215 NMA-30water-NPT-pos-1_08718 FINAL SINGLE POINT ENERGY -248.225125863643 Magnitude (Debye) : 4.37667 C -2.173726 -1.274562 -1.507851 H -2.255049 -1.914136 -2.368298 H -1.781698 -1.958467 -0.774472 H -1.347563 -0.601121 -1.713473 C -3.464100 -0.624907 -1.219834 O -3.698375 0.352744 -0.479982 N -4.450469 -1.222410 -1.845965 H -4.156392 -1.979900 -2.483549 C -5.865409 -0.876997 -1.608669 H -6.425309 -1.388626 -2.398375 H -6.294883 -1.153184 -0.661496 H -6.165332 0.172988 -1.721340 NMA-30water-NPT-pos-1_08719 FINAL SINGLE POINT ENERGY -248.224378026211 Magnitude (Debye) : 4.44068 C -2.183512 -1.285566 -1.511434 H -2.260696 -1.925727 -2.388406 H -1.781519 -1.968333 -0.756551 H -1.359852 -0.622064 -1.734733 C -3.462634 -0.628826 -1.225315 O -3.693048 0.348129 -0.489423 N -4.435191 -1.211677 -1.847083 H -4.189306 -1.995064 -2.471855 C -5.864087 -0.880442 -1.609035 H -6.430345 -1.396753 -2.394777 H -6.277266 -1.162829 -0.648318 H -6.160536 0.185078 -1.733245 NMA-30water-NPT-pos-1_08720 FINAL SINGLE POINT ENERGY -248.222373927876 Magnitude (Debye) : 4.49121 C -2.191837 -1.297193 -1.515335 H -2.268545 -1.936759 -2.409982 H -1.786172 -1.974833 -0.734091 H -1.372418 -0.638047 -1.755371 C -3.461254 -0.632560 -1.230339 O -3.687412 0.343630 -0.498900 N -4.421416 -1.201540 -1.848694 H -4.228926 -2.004996 -2.455994 C -5.862963 -0.883636 -1.610520 H -6.433691 -1.405592 -2.388307 H -6.252726 -1.174593 -0.636182 H -6.146929 0.194111 -1.744721 NMA-30water-NPT-pos-1_08721 FINAL SINGLE POINT ENERGY -248.219856156022 Magnitude (Debye) : 4.52559 C -2.198424 -1.309839 -1.519578 H -2.278559 -1.945837 -2.428552 H -1.797089 -1.975547 -0.711595 H -1.384046 -0.648446 -1.774869 C -3.459460 -0.635920 -1.234700 O -3.681463 0.339441 -0.508229 N -4.410093 -1.192334 -1.851137 H -4.271891 -2.010751 -2.437111 C -5.861861 -0.886336 -1.612934 H -6.434790 -1.414999 -2.379033 H -6.221373 -1.186844 -0.627227 H -6.125168 0.197030 -1.754696 NMA-30water-NPT-pos-1_08722 FINAL SINGLE POINT ENERGY -248.217772464176 Magnitude (Debye) : 4.54159 C -2.203093 -1.323646 -1.524190 H -2.290550 -1.952375 -2.440827 H -1.814669 -1.969435 -0.692411 H -1.394306 -0.653594 -1.792588 C -3.456817 -0.638778 -1.238251 O -3.675215 0.335755 -0.517234 N -4.402068 -1.184293 -1.854682 H -4.314736 -2.014696 -2.417206 C -5.860528 -0.888394 -1.616071 H -6.433772 -1.425149 -2.367775 H -6.184084 -1.198236 -0.622524 H -6.096798 0.192835 -1.762414 NMA-30water-NPT-pos-1_08723 FINAL SINGLE POINT ENERGY -248.216527555513 Magnitude (Debye) : 4.53746 C -2.205776 -1.338469 -1.529199 H -2.304221 -1.956826 -2.445268 H -1.838169 -1.957003 -0.678273 H -1.403507 -0.654713 -1.807795 C -3.453045 -0.641121 -1.240964 O -3.668703 0.332758 -0.525749 N -4.397969 -1.177558 -1.859530 H -4.354337 -2.019691 -2.398444 C -5.858688 -0.889780 -1.619748 H -6.431340 -1.436440 -2.355864 H -6.142458 -1.207859 -0.621880 H -6.064129 0.182746 -1.767540 NMA-30water-NPT-pos-1_08724 FINAL SINGLE POINT ENERGY -248.215935653576 Magnitude (Debye) : 4.51239 C -2.206531 -1.353905 -1.534614 H -2.319209 -1.960677 -2.442257 H -1.865794 -1.940194 -0.669100 H -1.412341 -0.653596 -1.819794 C -3.448080 -0.643083 -1.242974 O -3.661974 0.330628 -0.533622 N -4.398099 -1.172210 -1.865806 H -4.388170 -2.027925 -2.382354 C -5.856073 -0.890596 -1.623821 H -6.428475 -1.449241 -2.344713 H -6.098599 -1.215270 -0.623984 H -6.029975 0.170060 -1.770185 NMA-30water-NPT-pos-1_08725 FINAL SINGLE POINT ENERGY -248.215512785291 Magnitude (Debye) : 4.46733 C -2.205536 -1.369358 -1.540411 H -2.335149 -1.966262 -2.433944 H -1.894963 -1.922060 -0.663036 H -1.421404 -0.652193 -1.828092 C -3.442087 -0.644921 -1.244568 O -3.655071 0.329508 -0.540728 N -4.402382 -1.168306 -1.873567 H -4.414318 -2.039987 -2.369332 C -5.852474 -0.891058 -1.628187 H -6.426050 -1.463560 -2.335337 H -6.054794 -1.220382 -0.626854 H -5.997278 0.159446 -1.770821 NMA-30water-NPT-pos-1_08726 FINAL SINGLE POINT ENERGY -248.215335179992 Magnitude (Debye) : 4.40637 C -2.203056 -1.384153 -1.546521 H -2.351718 -1.976348 -2.423685 H -1.922775 -1.906139 -0.656985 H -1.430825 -0.652209 -1.832549 C -3.435424 -0.646960 -1.246139 O -3.648006 0.329488 -0.546976 N -4.410377 -1.165892 -1.882791 H -4.431422 -2.054775 -2.358749 C -5.847777 -0.891414 -1.632780 H -6.424527 -1.478788 -2.328024 H -6.013224 -1.223248 -0.628524 H -5.968658 0.155436 -1.770053 NMA-30water-NPT-pos-1_08727 FINAL SINGLE POINT ENERGY -248.215952305428 Magnitude (Debye) : 4.33737 C -2.199404 -1.397704 -1.552816 H -2.368583 -1.993392 -2.414877 H -1.946684 -1.895484 -0.647913 H -1.440072 -0.654824 -1.833475 C -3.428596 -0.649510 -1.248111 O -3.640766 0.330573 -0.552333 N -4.421356 -1.164983 -1.893373 H -4.438730 -2.070226 -2.349513 C -5.842014 -0.891813 -1.637538 H -6.423902 -1.493670 -2.322326 H -5.975779 -1.223820 -0.627748 H -5.946081 0.160404 -1.768330 NMA-30water-NPT-pos-1_08728 FINAL SINGLE POINT ENERGY -248.217479596904 Magnitude (Debye) : 4.27089 C -2.194909 -1.409693 -1.559104 H -2.385193 -2.018553 -2.409449 H -1.965089 -1.891700 -0.634566 H -1.447933 -0.660531 -1.831620 C -3.422177 -0.652787 -1.250859 O -3.633308 0.332668 -0.556834 N -4.434395 -1.165531 -1.905145 H -4.436221 -2.084308 -2.340674 C -5.835362 -0.892202 -1.642373 H -6.423881 -1.506560 -2.317349 H -5.944002 -1.221799 -0.624406 H -5.930723 0.173287 -1.765780 NMA-30water-NPT-pos-1_08729 FINAL SINGLE POINT ENERGY -248.219056380030 Magnitude (Debye) : 4.21627 C -2.189908 -1.420165 -1.565146 H -2.400529 -2.050988 -2.406879 H -1.977483 -1.894586 -0.618427 H -1.452687 -0.669145 -1.828082 C -3.416735 -0.656866 -1.254651 O -3.625568 0.335580 -0.560589 N -4.448464 -1.167411 -1.917882 H -4.424654 -2.095733 -2.331780 C -5.828101 -0.892337 -1.647142 H -6.424152 -1.515834 -2.312149 H -5.919076 -1.216688 -0.619431 H -5.923019 0.190132 -1.762317 NMA-30water-NPT-pos-1_08730 FINAL SINGLE POINT ENERGY -248.219895352773 Magnitude (Debye) : 4.17886 C -2.184753 -1.429453 -1.570691 H -2.413086 -2.087991 -2.404602 H -1.984138 -1.902610 -0.603056 H -1.452463 -0.680009 -1.824117 C -3.412766 -0.661678 -1.259628 O -3.617464 0.339031 -0.563770 N -4.462504 -1.170426 -1.931334 H -4.405493 -2.104235 -2.322957 C -5.820580 -0.891894 -1.651644 H -6.424628 -1.520276 -2.306072 H -5.901818 -1.207991 -0.614330 H -5.922773 0.205940 -1.757899 NMA-30water-NPT-pos-1_08731 FINAL SINGLE POINT ENERGY -248.220124054903 Magnitude (Debye) : 4.15923 C -2.179784 -1.438010 -1.575527 H -2.421194 -2.125923 -2.399442 H -1.985664 -1.913764 -0.592462 H -1.445787 -0.692428 -1.820898 C -3.410652 -0.667037 -1.265816 O -3.608929 0.342698 -0.566595 N -4.475519 -1.174329 -1.945248 H -4.380741 -2.110452 -2.314796 C -5.813200 -0.890585 -1.655651 H -6.425608 -1.519333 -2.298940 H -5.892651 -1.195462 -0.610587 H -5.929279 0.216453 -1.752730 NMA-30water-NPT-pos-1_08732 FINAL SINGLE POINT ENERGY -248.220573342173 Magnitude (Debye) : 4.15492 C -2.175280 -1.446225 -1.579505 H -2.423453 -2.161309 -2.389013 H -1.982720 -1.926231 -0.589671 H -1.432155 -0.706170 -1.819285 C -3.410650 -0.672691 -1.273164 O -3.599936 0.346242 -0.569303 N -4.486642 -1.178870 -1.959396 H -4.352745 -2.115485 -2.308101 C -5.806407 -0.888217 -1.658958 H -6.427801 -1.513187 -2.291078 H -5.891582 -1.179275 -0.609172 H -5.941465 0.219193 -1.747321 NMA-30water-NPT-pos-1_08733 FINAL SINGLE POINT ENERGY -248.221760025375 Magnitude (Debye) : 4.16285 C -2.171413 -1.454304 -1.582551 H -2.419078 -2.191636 -2.372466 H -1.975885 -1.938733 -0.595957 H -1.412367 -0.721747 -1.819700 C -3.412871 -0.678371 -1.281572 O -3.590501 0.349350 -0.572131 N -4.495189 -1.183824 -1.973579 H -4.323994 -2.120325 -2.303602 C -5.800646 -0.884730 -1.661423 H -6.432190 -1.502648 -2.283187 H -5.898166 -1.160090 -0.610290 H -5.958038 0.213866 -1.742455 NMA-30water-NPT-pos-1_08734 FINAL SINGLE POINT ENERGY -248.223452465902 Magnitude (Debye) : 4.18065 C -2.168224 -1.462232 -1.584649 H -2.408068 -2.215779 -2.350695 H -1.965600 -1.950656 -0.610590 H -1.388414 -0.740248 -1.822156 C -3.417261 -0.683821 -1.290907 O -3.580676 0.351746 -0.575294 N -4.500679 -1.189014 -1.987619 H -4.296943 -2.125433 -2.301775 C -5.796292 -0.880211 -1.662992 H -6.439738 -1.488899 -2.276097 H -5.911507 -1.138987 -0.613364 H -5.977629 0.202374 -1.739098 NMA-30water-NPT-pos-1_08735 FINAL SINGLE POINT ENERGY -248.224895757591 Magnitude (Debye) : 4.20674 C -2.165651 -1.469795 -1.585832 H -2.391231 -2.234171 -2.326219 H -1.952149 -1.962054 -0.630905 H -1.362953 -0.762820 -1.826400 C -3.423601 -0.688825 -1.301014 O -3.570521 0.353205 -0.578971 N -4.502850 -1.194299 -2.001339 H -4.273839 -2.130711 -2.302822 C -5.793589 -0.874892 -1.663710 H -6.451024 -1.473185 -2.270481 H -5.930308 -1.117320 -0.617254 H -5.998934 0.188502 -1.738292 NMA-30water-NPT-pos-1_08736 FINAL SINGLE POINT ENERGY -248.225603597391 Magnitude (Debye) : 4.23947 C -2.163582 -1.476645 -1.586165 H -2.370076 -2.248674 -2.302778 H -1.935680 -1.973539 -0.652719 H -1.338639 -0.790082 -1.832098 C -3.431518 -0.693211 -1.311718 O -3.560106 0.353552 -0.583306 N -4.501681 -1.199546 -2.014560 H -4.256517 -2.135820 -2.306781 C -5.792642 -0.869125 -1.663720 H -6.465966 -1.456536 -2.266628 H -5.952979 -1.096490 -0.620665 H -6.020797 0.177077 -1.741023 NMA-30water-NPT-pos-1_08737 FINAL SINGLE POINT ENERGY -248.225825416092 Magnitude (Debye) : 4.27637 C -2.161910 -1.482423 -1.585724 H -2.346516 -2.261951 -2.284506 H -1.916349 -1.985927 -0.671304 H -1.317542 -0.821733 -1.838963 C -3.440520 -0.696861 -1.322826 O -3.549513 0.352663 -0.588403 N -4.497410 -1.204608 -2.027097 H -4.246200 -2.140571 -2.313647 C -5.793444 -0.863275 -1.663232 H -6.483718 -1.439630 -2.264381 H -5.977750 -1.077690 -0.622648 H -6.042118 0.172464 -1.748057 NMA-30water-NPT-pos-1_08738 FINAL SINGLE POINT ENERGY -248.226073240341 Magnitude (Debye) : 4.31427 C -2.160573 -1.486921 -1.584578 H -2.322434 -2.276236 -2.274611 H -1.894602 -1.999628 -0.682878 H -1.300783 -0.856435 -1.846836 C -3.450014 -0.699701 -1.334127 O -3.538824 0.350460 -0.594337 N -4.490499 -1.209320 -2.038770 H -4.243380 -2.145142 -2.323445 C -5.795913 -0.857587 -1.662486 H -6.502814 -1.422830 -2.263245 H -6.002759 -1.061691 -0.622980 H -6.061572 0.176832 -1.759737 NMA-30water-NPT-pos-1_08739 FINAL SINGLE POINT ENERGY -248.226178308636 Magnitude (Debye) : 4.35030 C -2.159546 -1.490237 -1.582780 H -2.299324 -2.291975 -2.274103 H -1.871528 -2.014026 -0.685994 H -1.288409 -0.891955 -1.855701 C -3.459342 -0.701702 -1.345392 O -3.528119 0.346918 -0.601152 N -4.481589 -1.213509 -2.049426 H -4.247850 -2.150005 -2.336202 C -5.799929 -0.852089 -1.661724 H -6.521500 -1.406327 -2.262609 H -6.026155 -1.048750 -0.622241 H -6.077416 0.189252 -1.775819 NMA-30water-NPT-pos-1_08740 FINAL SINGLE POINT ENERGY -248.225386688928 Magnitude (Debye) : 4.38274 C -2.158822 -1.492806 -1.580376 H -2.278266 -2.307403 -2.281457 H -1.848974 -2.027380 -0.681852 H -1.279574 -0.925541 -1.865654 C -3.467824 -0.702878 -1.356384 O -3.517483 0.342065 -0.608865 N -4.471442 -1.217039 -2.058965 H -4.258872 -2.155600 -2.351865 C -5.805353 -0.846621 -1.661175 H -6.538152 -1.390335 -2.262004 H -6.046248 -1.038680 -0.621516 H -6.087677 0.206332 -1.795453 NMA-30water-NPT-pos-1_08741 FINAL SINGLE POINT ENERGY -248.223464045194 Magnitude (Debye) : 4.41092 C -2.158387 -1.495245 -1.577429 H -2.260132 -2.319451 -2.293464 H -1.829240 -2.037376 -0.673355 H -1.273022 -0.954441 -1.876787 C -3.474803 -0.703294 -1.366888 O -3.507018 0.335989 -0.617461 N -4.460891 -1.219850 -2.067369 H -4.275409 -2.161913 -2.370175 C -5.812018 -0.840938 -1.661066 H -6.551636 -1.375231 -2.261285 H -6.061696 -1.031004 -0.621916 H -6.090654 0.223806 -1.817343 NMA-30water-NPT-pos-1_08742 FINAL SINGLE POINT ENERGY -248.221144030090 Magnitude (Debye) : 4.43393 C -2.158188 -1.498129 -1.574047 H -2.245750 -2.325206 -2.306546 H -1.814536 -2.041936 -0.663719 H -1.267749 -0.976448 -1.889001 C -3.479692 -0.703077 -1.376727 O -3.496835 0.328845 -0.626887 N -4.450773 -1.221981 -2.074700 H -4.296268 -2.168186 -2.390565 C -5.819701 -0.834810 -1.661615 H -6.561499 -1.361602 -2.260700 H -6.071641 -1.025137 -0.624118 H -6.085352 0.238000 -1.840005 NMA-30water-NPT-pos-1_08743 FINAL SINGLE POINT ENERGY -248.219499817807 Magnitude (Debye) : 4.44905 C -2.158119 -1.501817 -1.570385 H -2.235891 -2.322988 -2.317774 H -1.806479 -2.039795 -0.655428 H -1.263559 -0.990267 -1.901816 C -3.481995 -0.702419 -1.385786 O -3.487044 0.320849 -0.637044 N -4.441864 -1.223546 -2.081078 H -4.320138 -2.173002 -2.412156 C -5.828088 -0.828087 -1.663029 H -6.567957 -1.350187 -2.260830 H -6.075758 -1.020513 -0.628120 H -6.071672 0.246693 -1.862021 NMA-30water-NPT-pos-1_08744 FINAL SINGLE POINT ENERGY -248.219183224647 Magnitude (Debye) : 4.45146 C -2.158031 -1.506377 -1.566645 H -2.231167 -2.312806 -2.325410 H -1.805800 -2.030775 -0.649691 H -1.261194 -0.995598 -1.914312 C -3.481337 -0.701587 -1.394036 O -3.477732 0.312271 -0.647779 N -4.434805 -1.224679 -2.086639 H -4.345569 -2.174761 -2.433884 C -5.836771 -0.820725 -1.665483 H -6.571703 -1.341726 -2.262421 H -6.074220 -1.016655 -0.633259 H -6.050390 0.249474 -1.882257 NMA-30water-NPT-pos-1_08745 FINAL SINGLE POINT ENERGY -248.220028115457 Magnitude (Debye) : 4.43566 C -2.157775 -1.511596 -1.563059 H -2.231933 -2.296404 -2.329127 H -1.812235 -2.015826 -0.646233 H -1.261984 -0.992955 -1.925249 C -3.477503 -0.700924 -1.401545 O -3.468955 0.303422 -0.658894 N -4.430071 -1.225477 -2.091494 H -4.371033 -2.172308 -2.454765 C -5.845281 -0.812815 -1.669112 H -6.573609 -1.336753 -2.266134 H -6.067591 -1.013182 -0.638491 H -6.023022 0.247788 -1.900025 NMA-30water-NPT-pos-1_08746 FINAL SINGLE POINT ENERGY -248.221429668986 Magnitude (Debye) : 4.39790 C -2.157260 -1.517032 -1.559867 H -2.238231 -2.276996 -2.329996 H -1.824598 -1.996896 -0.643336 H -1.267261 -0.983372 -1.933328 C -3.470472 -0.700832 -1.408491 O -3.460743 0.294643 -0.670155 N -4.427943 -1.225955 -2.095696 H -4.395037 -2.165453 -2.474153 C -5.853155 -0.804586 -1.673991 H -6.574375 -1.335354 -2.272281 H -6.056694 -1.009768 -0.642841 H -5.991592 0.244655 -1.915156 NMA-30water-NPT-pos-1_08747 FINAL SINGLE POINT ENERGY -248.222996326232 Magnitude (Debye) : 4.33910 C -2.156474 -1.522119 -1.557294 H -2.249769 -2.258671 -2.330128 H -1.841031 -1.976575 -0.638233 H -1.277831 -0.968132 -1.937466 C -3.460430 -0.701739 -1.415138 O -3.453097 0.286274 -0.681318 N -4.428506 -1.226026 -2.099231 H -4.416272 -2.155155 -2.491890 C -5.859987 -0.796367 -1.680122 H -6.574292 -1.337016 -2.280656 H -6.042462 -1.006071 -0.645860 H -5.958309 0.243922 -1.927922 NMA-30water-NPT-pos-1_08748 FINAL SINGLE POINT ENERGY -248.224836367031 Magnitude (Debye) : 4.26584 C -2.155474 -1.526318 -1.555517 H -2.265892 -2.245381 -2.331825 H -1.859512 -1.957454 -0.628096 H -1.293662 -0.948569 -1.937008 C -3.447756 -0.704045 -1.421791 O -3.445984 0.278636 -0.692150 N -4.431652 -1.225533 -2.102023 H -4.433742 -2.143286 -2.508306 C -5.865460 -0.788485 -1.687443 H -6.573206 -1.340628 -2.290561 H -6.025859 -1.001682 -0.647876 H -5.925242 0.248923 -1.938743 NMA-30water-NPT-pos-1_08749 FINAL SINGLE POINT ENERGY -248.227137186737 Magnitude (Debye) : 4.18936 C -2.154350 -1.529298 -1.554637 H -2.285504 -2.239689 -2.336349 H -1.878451 -1.941358 -0.611518 H -1.313799 -0.925931 -1.931839 C -3.433012 -0.708056 -1.428743 O -3.439354 0.271997 -0.702459 N -4.437123 -1.224299 -2.103971 H -4.446844 -2.131990 -2.524011 C -5.869348 -0.781133 -1.695851 H -6.570735 -1.344701 -2.301024 H -6.007881 -0.996132 -0.649894 H -5.894158 0.261002 -1.947807 NMA-30water-NPT-pos-1_08750 FINAL SINGLE POINT ENERGY -248.229279669379 Magnitude (Debye) : 4.12240 C -2.153199 -1.531058 -1.554665 H -2.306962 -2.241941 -2.343018 H -1.897057 -1.928874 -0.589661 H -1.336454 -0.901313 -1.922412 C -3.416917 -0.713930 -1.436222 O -3.433149 0.266539 -0.712121 N -4.444554 -1.222214 -2.104998 H -4.455386 -2.122820 -2.539526 C -5.871504 -0.774290 -1.705234 H -6.566584 -1.347693 -2.311133 H -5.989605 -0.988971 -0.653215 H -5.866577 0.278835 -1.954877 NMA-30water-NPT-pos-1_08751 FINAL SINGLE POINT ENERGY -248.230181131322 Magnitude (Debye) : 4.07529 C -2.152117 -1.531902 -1.555527 H -2.328097 -2.250433 -2.349392 H -1.915190 -1.919513 -0.566087 H -1.359276 -0.875646 -1.909631 C -3.400312 -0.721628 -1.444348 O -3.427312 0.262339 -0.721094 N -4.453518 -1.219289 -2.105096 H -4.459540 -2.116053 -2.554916 C -5.871834 -0.767745 -1.715482 H -6.560812 -1.348338 -2.320300 H -5.972192 -0.979873 -0.658946 H -5.843876 0.299116 -1.959456 NMA-30water-NPT-pos-1_08752 FINAL SINGLE POINT ENERGY -248.229423228691 Magnitude (Debye) : 4.05329 C -2.151178 -1.532294 -1.557099 H -2.346458 -2.262400 -2.352409 H -1.932899 -1.912306 -0.545373 H -1.379781 -0.849808 -1.894639 C -3.384111 -0.730898 -1.453114 O -3.421782 0.259365 -0.729415 N -4.463532 -1.215667 -2.104338 H -4.459783 -2.110607 -2.569642 C -5.870277 -0.761194 -1.726470 H -6.553930 -1.345857 -2.328413 H -5.956844 -0.968721 -0.667610 H -5.827239 0.318036 -1.961145 NMA-30water-NPT-pos-1_08753 FINAL SINGLE POINT ENERGY -248.227524368469 Magnitude (Debye) : 4.05677 C -2.150392 -1.532689 -1.559247 H -2.359684 -2.275136 -2.349636 H -1.950053 -1.906373 -0.531508 H -1.395870 -0.824844 -1.878540 C -3.369246 -0.741294 -1.462391 O -3.416482 0.257486 -0.737186 N -4.474065 -1.211576 -2.102857 H -4.456853 -2.104638 -2.582773 C -5.866794 -0.754338 -1.738049 H -6.546837 -1.340020 -2.335815 H -5.944713 -0.955639 -0.678969 H -5.817503 0.332612 -1.959935 NMA-30water-NPT-pos-1_08754 FINAL SINGLE POINT ENERGY -248.225293463245 Magnitude (Debye) : 4.08206 C -2.149669 -1.533413 -1.561861 H -2.365868 -2.286775 -2.340036 H -1.966205 -1.901244 -0.526861 H -1.406250 -0.802171 -1.862199 C -3.356610 -0.752222 -1.471951 O -3.411325 0.256503 -0.744551 N -4.484548 -1.207263 -2.100813 H -4.451710 -2.096439 -2.593420 C -5.861409 -0.746955 -1.750044 H -6.540634 -1.331061 -2.343168 H -5.936822 -0.940982 -0.692078 H -5.815017 0.341450 -1.956321 NMA-30water-NPT-pos-1_08755 FINAL SINGLE POINT ENERGY -248.223391670143 Magnitude (Debye) : 4.12369 C -2.148823 -1.534608 -1.564866 H -2.363802 -2.296685 -2.324254 H -1.980633 -1.896972 -0.531721 H -1.410570 -0.783599 -1.846200 C -3.347004 -0.763008 -1.481519 O -3.406217 0.256185 -0.751671 N -4.494409 -1.202939 -2.098366 H -4.445459 -2.085188 -2.601162 C -5.854235 -0.738940 -1.762263 H -6.536340 -1.319467 -2.351199 H -5.933997 -0.925282 -0.705569 H -5.819585 0.345007 -1.951272 NMA-30water-NPT-pos-1_08756 FINAL SINGLE POINT ENERGY -248.221875227897 Magnitude (Debye) : 4.17575 C -2.147616 -1.536221 -1.568224 H -2.353096 -2.305569 -2.304528 H -1.992451 -1.894110 -0.544245 H -1.409234 -0.771055 -1.830936 C -3.341066 -0.772976 -1.490806 O -3.401070 0.256300 -0.758707 N -4.503101 -1.198743 -2.095649 H -4.439220 -2.071310 -2.606307 C -5.845512 -0.730328 -1.774500 H -6.534553 -1.305712 -2.360423 H -5.936792 -0.909162 -0.718111 H -5.830487 0.345473 -1.946100 NMA-30water-NPT-pos-1_08757 FINAL SINGLE POINT ENERGY -248.220843377294 Magnitude (Debye) : 4.23279 C -2.145822 -1.538037 -1.571925 H -2.334135 -2.315251 -2.284307 H -2.000760 -1.893608 -0.560744 H -1.403044 -0.766143 -1.816748 C -3.339216 -0.781522 -1.499547 O -3.395808 0.256641 -0.765803 N -4.510140 -1.194746 -2.092764 H -4.434000 -2.056380 -2.609885 C -5.835603 -0.721273 -1.786536 H -6.535226 -1.290068 -2.370947 H -5.945424 -0.893238 -0.728893 H -5.846577 0.346215 -1.942244 NMA-30water-NPT-pos-1_08758 FINAL SINGLE POINT ENERGY -248.220703391139 Magnitude (Debye) : 4.29049 C -2.143304 -1.539765 -1.575984 H -2.307879 -2.328000 -2.267430 H -2.004829 -1.896562 -0.576500 H -1.392838 -0.769723 -1.804026 C -3.341601 -0.788180 -1.507518 O -3.390377 0.257045 -0.773072 N -4.515149 -1.190977 -2.089787 H -4.430608 -2.042593 -2.613369 C -5.824992 -0.711973 -1.798149 H -6.537644 -1.272572 -2.382475 H -5.959717 -0.878023 -0.737954 H -5.866427 0.350672 -1.941002 NMA-30water-NPT-pos-1_08759 FINAL SINGLE POINT ENERGY -248.222045856502 Magnitude (Debye) : 4.34594 C -2.140069 -1.541185 -1.580427 H -2.275538 -2.345325 -2.256913 H -2.004328 -1.903787 -0.587237 H -1.379234 -0.781653 -1.793229 C -3.348068 -0.792662 -1.514548 O -3.384768 0.257407 -0.780597 N -4.517898 -1.187475 -2.086806 H -4.429640 -2.031915 -2.618150 C -5.814256 -0.702548 -1.809129 H -6.540639 -1.253155 -2.394496 H -5.979071 -0.863875 -0.746192 H -5.888411 0.360920 -1.943270 NMA-30water-NPT-pos-1_08760 FINAL SINGLE POINT ENERGY -248.224543816455 Magnitude (Debye) : 4.39734 C -2.136273 -1.542297 -1.585248 H -2.238345 -2.366735 -2.253827 H -1.999529 -1.915294 -0.590851 H -1.362516 -0.800761 -1.784851 C -3.358160 -0.794866 -1.520520 O -3.379012 0.257678 -0.788422 N -4.518335 -1.184343 -2.083956 H -4.431511 -2.025251 -2.624967 C -5.804026 -0.692949 -1.819304 H -6.542930 -1.231838 -2.406549 H -6.002486 -0.850978 -0.755037 H -5.910683 0.376668 -1.949405 NMA-30water-NPT-pos-1_08761 FINAL SINGLE POINT ENERGY -248.226813386679 Magnitude (Debye) : 4.44375 C -2.132175 -1.543380 -1.590369 H -2.197635 -2.389411 -2.257082 H -1.991346 -1.930019 -0.588302 H -1.342696 -0.825054 -1.779327 C -3.371128 -0.794856 -1.525349 O -3.373179 0.257873 -0.796555 N -4.516604 -1.181763 -2.081435 H -4.436441 -2.022081 -2.633590 C -5.794918 -0.682960 -1.828557 H -6.543437 -1.208889 -2.418459 H -6.028639 -0.839374 -0.765952 H -5.931140 0.395450 -1.959247 NMA-30water-NPT-pos-1_08762 FINAL SINGLE POINT ENERGY -248.227605111299 Magnitude (Debye) : 4.48479 C -2.128048 -1.544873 -1.595631 H -2.155081 -2.409180 -2.264274 H -1.981150 -1.946062 -0.582936 H -1.319791 -0.852156 -1.776917 C -3.385965 -0.792817 -1.528969 O -3.367354 0.258059 -0.804966 N -4.513041 -1.179967 -2.079487 H -4.444386 -2.020812 -2.642975 C -5.787451 -0.672290 -1.836834 H -6.541506 -1.184899 -2.430448 H -6.056037 -0.829010 -0.779944 H -5.947547 0.413852 -1.972269 NMA-30water-NPT-pos-1_08763 FINAL SINGLE POINT ENERGY -248.226776839895 Magnitude (Debye) : 4.51981 C -2.124099 -1.547193 -1.600846 H -2.112792 -2.422069 -2.272889 H -1.970459 -1.961293 -0.578845 H -1.294255 -0.879850 -1.777606 C -3.401479 -0.789004 -1.531322 O -3.361628 0.258353 -0.813588 N -4.508175 -1.179177 -2.078371 H -4.454956 -2.019604 -2.651764 C -5.781976 -0.660685 -1.844155 H -6.537011 -1.160754 -2.443142 H -6.083204 -0.819792 -0.797234 H -5.957813 0.428885 -1.987738 NMA-30water-NPT-pos-1_08764 FINAL SINGLE POINT ENERGY -248.225026317420 Magnitude (Debye) : 4.54670 C -2.120429 -1.550578 -1.605842 H -2.073150 -2.425522 -2.281195 H -1.960649 -1.973940 -0.579391 H -1.267340 -0.906488 -1.781048 C -3.416391 -0.783711 -1.532359 O -3.356085 0.258914 -0.822320 N -4.502686 -1.179551 -2.078317 H -4.467416 -2.017193 -2.658863 C -5.778644 -0.648015 -1.850613 H -6.530304 -1.137503 -2.457441 H -6.108893 -0.811633 -0.817149 H -5.960300 0.438911 -2.004864 NMA-30water-NPT-pos-1_08765 FINAL SINGLE POINT ENERGY -248.223153285202 Magnitude (Debye) : 4.56041 C -2.117025 -1.555018 -1.610503 H -2.038505 -2.419004 -2.288665 H -1.952767 -1.982965 -0.586381 H -1.241124 -0.931056 -1.786595 C -3.429464 -0.777253 -1.532063 O -3.350796 0.259931 -0.831038 N -4.497326 -1.181138 -2.079483 H -4.480775 -2.013386 -2.663832 C -5.777409 -0.634312 -1.856374 H -6.522015 -1.116139 -2.474283 H -6.132232 -0.804466 -0.838226 H -5.954033 0.444043 -2.022919 NMA-30water-NPT-pos-1_08766 FINAL SINGLE POINT ENERGY -248.221536876909 Magnitude (Debye) : 4.55481 C -2.113814 -1.560263 -1.614767 H -2.010861 -2.404120 -2.296087 H -1.947424 -1.988230 -0.599767 H -1.218090 -0.952928 -1.793398 C -3.439636 -0.769981 -1.530484 O -3.345813 0.261618 -0.839597 N -4.492808 -1.183861 -2.081918 H -4.493944 -2.009144 -2.667024 C -5.778064 -0.619792 -1.861660 H -6.512779 -1.097340 -2.494336 H -6.152790 -0.798235 -0.858535 H -5.938778 0.446164 -2.041333 NMA-30water-NPT-pos-1_08767 FINAL SINGLE POINT ENERGY -248.220427822805 Magnitude (Debye) : 4.52408 C -2.110730 -1.565872 -1.618631 H -1.991658 -2.384307 -2.305428 H -1.944767 -1.990549 -0.617652 H -1.200508 -0.971531 -1.800557 C -3.446150 -0.762303 -1.527782 O -3.341173 0.264207 -0.847842 N -4.489695 -1.187520 -2.085544 H -4.505908 -2.006266 -2.669421 C -5.780313 -0.604841 -1.866730 H -6.502996 -1.081232 -2.517718 H -6.170516 -0.792827 -0.876185 H -5.914997 0.448550 -2.059741 NMA-30water-NPT-pos-1_08768 FINAL SINGLE POINT ENERGY -248.220127212699 Magnitude (Debye) : 4.46697 C -2.107780 -1.571309 -1.622162 H -1.981706 -2.364005 -2.319330 H -1.944495 -1.991606 -0.636601 H -1.189891 -0.986157 -1.807255 C -3.448632 -0.754704 -1.524256 O -3.336911 0.267932 -0.855617 N -4.488325 -1.191827 -2.090159 H -4.515852 -2.006716 -2.672201 C -5.783849 -0.589946 -1.871847 H -6.492758 -1.067296 -2.543872 H -6.185583 -0.787987 -0.889881 H -5.883643 0.454936 -2.077923 NMA-30water-NPT-pos-1_08769 FINAL SINGLE POINT ENERGY -248.221309174743 Magnitude (Debye) : 4.38809 C -2.105059 -1.576072 -1.625511 H -1.981321 -2.347218 -2.340074 H -1.945996 -1.993659 -0.652437 H -1.186705 -0.995960 -1.812880 C -3.447096 -0.747732 -1.520330 O -3.333060 0.273007 -0.862784 N -4.488796 -1.196468 -2.095489 H -4.523201 -2.011762 -2.676118 C -5.788404 -0.575566 -1.877260 H -6.481973 -1.054436 -2.571651 H -6.198181 -0.783237 -0.899343 H -5.845887 0.467989 -2.095572 NMA-30water-NPT-pos-1_08770 FINAL SINGLE POINT ENERGY -248.224112867318 Magnitude (Debye) : 4.29730 C -2.102723 -1.579862 -1.628903 H -1.990568 -2.335937 -2.368212 H -1.948589 -1.998913 -0.661677 H -1.190356 -1.000089 -1.817080 C -3.441872 -0.741942 -1.516495 O -3.329650 0.279599 -0.869241 N -4.490992 -1.201166 -2.101235 H -4.527589 -2.021321 -2.681031 C -5.793746 -0.561988 -1.883186 H -6.470610 -1.041225 -2.599600 H -6.208378 -0.777858 -0.905361 H -5.802968 0.487818 -2.111992 NMA-30water-NPT-pos-1_08771 FINAL SINGLE POINT ENERGY -248.227634982620 Magnitude (Debye) : 4.20709 C -2.100941 -1.582669 -1.632558 H -2.009327 -2.329441 -2.401765 H -1.951814 -2.008724 -0.663179 H -1.199397 -0.997882 -1.819776 C -3.433496 -0.737809 -1.513219 O -3.326702 0.287790 -0.874936 N -4.494637 -1.205713 -2.107112 H -4.528841 -2.033913 -2.685863 C -5.799629 -0.549254 -1.889811 H -6.458926 -1.026230 -2.626324 H -6.216124 -0.770987 -0.909486 H -5.756312 0.511620 -2.125983 NMA-30water-NPT-pos-1_08772 FINAL SINGLE POINT ENERGY -248.230619821353 Magnitude (Debye) : 4.12922 C -2.099871 -1.584736 -1.636590 H -2.037081 -2.325022 -2.436703 H -1.955559 -2.023097 -0.658893 H -1.211907 -0.989073 -1.821104 C -3.422607 -0.735635 -1.510870 O -3.324214 0.297538 -0.879893 N -4.499342 -1.209963 -2.112858 H -4.526978 -2.047273 -2.689045 C -5.805730 -0.537216 -1.897267 H -6.447598 -1.008312 -2.650809 H -6.221353 -0.761798 -0.913502 H -5.707709 0.534865 -2.136089 NMA-30water-NPT-pos-1_08773 FINAL SINGLE POINT ENERGY -248.232436040760 Magnitude (Debye) : 4.07239 C -2.099644 -1.586402 -1.640968 H -2.072660 -2.319447 -2.468367 H -1.959937 -2.040821 -0.653035 H -1.226006 -0.973999 -1.821306 C -3.409871 -0.735485 -1.509651 O -3.322154 0.308659 -0.884212 N -4.504655 -1.213794 -2.118219 H -4.522248 -2.059228 -2.689135 C -5.811633 -0.525654 -1.905618 H -6.437701 -0.986825 -2.672630 H -6.224130 -0.749680 -0.918922 H -5.659289 0.553098 -2.141041 NMA-30water-NPT-pos-1_08774 FINAL SINGLE POINT ENERGY -248.233244596628 Magnitude (Debye) : 4.04057 C -2.100346 -1.587947 -1.645559 H -2.114198 -2.310170 -2.492872 H -1.965057 -2.060102 -0.650330 H -1.240358 -0.953774 -1.820612 C -3.395953 -0.737167 -1.509596 O -3.320461 0.320831 -0.888065 N -4.510098 -1.217081 -2.122945 H -4.515128 -2.068400 -2.685297 C -5.816848 -0.514369 -1.914847 H -6.430567 -0.961655 -2.691989 H -6.224752 -0.734375 -0.926628 H -5.613257 0.563312 -2.140116 NMA-30water-NPT-pos-1_08775 FINAL SINGLE POINT ENERGY -248.233342738533 Magnitude (Debye) : 4.03280 C -2.101999 -1.589485 -1.650199 H -2.159329 -2.295981 -2.507991 H -1.970857 -2.079213 -0.654503 H -1.254434 -0.930333 -1.819177 C -3.381510 -0.740261 -1.510588 O -3.319046 0.333632 -0.891676 N -4.515207 -1.219680 -2.126787 H -4.506282 -2.074557 -2.677512 C -5.820881 -0.503243 -1.924876 H -6.427536 -0.933120 -2.709556 H -6.223792 -0.716030 -0.936720 H -5.571551 0.564613 -2.133306 NMA-30water-NPT-pos-1_08776 FINAL SINGLE POINT ENERGY -248.232669430726 Magnitude (Debye) : 4.04405 C -2.104563 -1.590948 -1.654734 H -2.205515 -2.277207 -2.513572 H -1.977056 -2.096950 -0.667467 H -1.268396 -0.906242 -1.817103 C -3.367201 -0.744185 -1.512410 O -3.317812 0.346586 -0.895289 N -4.519572 -1.221434 -2.129517 H -4.496481 -2.078580 -2.666522 C -5.823311 -0.492276 -1.935589 H -6.429635 -0.901745 -2.726158 H -6.222085 -0.695186 -0.948578 H -5.535525 0.558388 -2.121332 NMA-30water-NPT-pos-1_08777 FINAL SINGLE POINT ENERGY -248.230805875103 Magnitude (Debye) : 4.06768 C -2.107950 -1.592107 -1.659042 H -2.250391 -2.255647 -2.511592 H -1.983179 -2.112897 -0.689058 H -1.282676 -0.884279 -1.814531 C -3.353691 -0.748275 -1.514793 O -3.316673 0.359221 -0.899147 N -4.522868 -1.222198 -2.130953 H -4.486531 -2.082061 -2.653522 C -5.823865 -0.481608 -1.946871 H -6.437266 -0.868022 -2.742375 H -6.220626 -0.672701 -0.961126 H -5.505715 0.548141 -2.105531 NMA-30water-NPT-pos-1_08778 FINAL SINGLE POINT ENERGY -248.227640386381 Magnitude (Debye) : 4.09752 C -2.112054 -1.592638 -1.663049 H -2.292063 -2.234225 -2.505829 H -1.988593 -2.127547 -0.717091 H -1.297485 -0.866911 -1.811719 C -3.341639 -0.751852 -1.517453 O -3.315568 0.371109 -0.903471 N -4.524874 -1.221882 -2.130990 H -4.477210 -2.086594 -2.639688 C -5.822471 -0.471501 -1.958617 H -6.449973 -0.832254 -2.758224 H -6.220407 -0.649616 -0.973254 H -5.481769 0.538899 -2.087618 NMA-30water-NPT-pos-1_08779 FINAL SINGLE POINT ENERGY -248.223877127166 Magnitude (Debye) : 4.12788 C -2.116775 -1.592206 -1.666753 H -2.329231 -2.216244 -2.500959 H -1.992579 -2.142252 -0.747752 H -1.312462 -0.855846 -1.809087 C -3.331664 -0.754288 -1.520125 O -3.314458 0.381897 -0.908438 N -4.525466 -1.220479 -2.129621 H -4.469239 -2.092998 -2.625700 C -5.819236 -0.462255 -1.970737 H -6.466428 -0.794567 -2.773111 H -6.222193 -0.627002 -0.984287 H -5.462696 0.535922 -2.069329 NMA-30water-NPT-pos-1_08780 FINAL SINGLE POINT ENERGY -248.220921457918 Magnitude (Debye) : 4.15388 C -2.122047 -1.590590 -1.670260 H -2.361018 -2.204271 -2.501038 H -1.994450 -2.158860 -0.776531 H -1.326525 -0.851750 -1.807196 C -3.324301 -0.755051 -1.522570 O -3.313320 0.391325 -0.914183 N -4.524603 -1.218082 -2.126933 H -4.463256 -2.100882 -2.611519 C -5.814370 -0.454055 -1.983123 H -6.484635 -0.755071 -2.786076 H -6.226332 -0.605812 -0.994303 H -5.447501 0.542782 -2.052062 NMA-30water-NPT-pos-1_08781 FINAL SINGLE POINT ENERGY -248.219694544381 Magnitude (Debye) : 4.17151 C -2.127864 -1.587805 -1.673768 H -2.386562 -2.199093 -2.507938 H -1.993760 -2.178880 -0.799756 H -1.337929 -0.854202 -1.806687 C -3.319945 -0.753735 -1.524593 O -3.312134 0.399229 -0.920784 N -4.522302 -1.214845 -2.123079 H -4.459768 -2.108838 -2.596545 C -5.808073 -0.446834 -1.995625 H -6.502289 -0.714060 -2.796192 H -6.232665 -0.586794 -1.004143 H -5.435864 0.559729 -2.036746 NMA-30water-NPT-pos-1_08782 FINAL SINGLE POINT ENERGY -248.220095171498 Magnitude (Debye) : 4.17843 C -2.134274 -1.584170 -1.677475 H -2.404763 -2.199459 -2.520790 H -1.990554 -2.202447 -0.816112 H -1.344569 -0.861906 -1.808170 C -3.318812 -0.750092 -1.526048 O -3.310867 0.405539 -0.928265 N -4.518628 -1.210926 -2.118234 H -4.459073 -2.115118 -2.580026 C -5.800472 -0.440251 -2.008027 H -6.517165 -0.672163 -2.802947 H -6.240576 -0.570487 -1.015098 H -5.428256 0.583630 -2.023977 NMA-30water-NPT-pos-1_08783 FINAL SINGLE POINT ENERGY -248.221534009865 Magnitude (Debye) : 4.17413 C -2.141322 -1.580233 -1.681481 H -2.414481 -2.202774 -2.536798 H -1.985480 -2.227816 -0.827029 H -1.344554 -0.873216 -1.812084 C -3.320914 -0.744038 -1.526843 O -3.309473 0.410278 -0.936598 N -4.513693 -1.206437 -2.112562 H -4.461194 -2.118398 -2.561453 C -5.791625 -0.433816 -2.020051 H -6.527441 -0.630366 -2.806482 H -6.249168 -0.557262 -1.028428 H -5.425405 0.609525 -2.014198 NMA-30water-NPT-pos-1_08784 FINAL SINGLE POINT ENERGY -248.223718336586 Magnitude (Debye) : 4.15960 C -2.148974 -1.576585 -1.685775 H -2.415013 -2.206173 -2.552665 H -1.979676 -2.251882 -0.835594 H -1.336977 -0.886828 -1.818552 C -3.326059 -0.735664 -1.526951 O -3.307907 0.413562 -0.945706 N -4.507664 -1.201417 -2.106206 H -4.465877 -2.118293 -2.540797 C -5.781571 -0.427037 -2.031394 H -6.531915 -0.589959 -2.807667 H -6.257501 -0.547380 -1.044921 H -5.427639 0.632564 -2.007755 NMA-30water-NPT-pos-1_08785 FINAL SINGLE POINT ENERGY -248.226479521852 Magnitude (Debye) : 4.13806 C -2.157074 -1.573670 -1.690287 H -2.406463 -2.207362 -2.565749 H -1.974477 -2.271319 -0.844959 H -1.322538 -0.902289 -1.827285 C -3.333872 -0.725239 -1.526422 O -3.306140 0.415607 -0.955462 N -4.500780 -1.195840 -2.099293 H -4.472646 -2.115496 -2.518522 C -5.770374 -0.419538 -2.041777 H -6.530098 -0.552411 -2.808035 H -6.264825 -0.541038 -1.064612 H -5.434537 0.649336 -2.004829 NMA-30water-NPT-pos-1_08786 FINAL SINGLE POINT ENERGY -248.229348855276 Magnitude (Debye) : 4.11426 C -2.165343 -1.571684 -1.694944 H -2.389869 -2.205075 -2.574702 H -1.971131 -2.283589 -0.857206 H -1.303598 -0.919964 -1.837598 C -3.343831 -0.713198 -1.525376 O -3.304179 0.416727 -0.965702 N -4.493368 -1.189651 -2.091960 H -4.480898 -2.111516 -2.495424 C -5.758156 -0.411111 -2.050993 H -6.522166 -0.519234 -2.809573 H -6.270739 -0.538379 -1.086748 H -5.444883 0.658509 -2.005349 NMA-30water-NPT-pos-1_08787 FINAL SINGLE POINT ENERGY -248.231438568723 Magnitude (Debye) : 4.09341 C -2.173443 -1.570577 -1.699693 H -2.367111 -2.199228 -2.579695 H -1.970588 -2.287530 -0.872854 H -1.283540 -0.940481 -1.848533 C -3.355299 -0.700134 -1.524008 O -3.302065 0.417344 -0.976221 N -4.485832 -1.182812 -2.084377 H -4.490005 -2.108076 -2.472312 C -5.745121 -0.401745 -2.058927 H -6.508743 -0.491849 -2.814383 H -6.275255 -0.539487 -1.109959 H -5.456800 0.661034 -2.008936 NMA-30water-NPT-pos-1_08788 FINAL SINGLE POINT ENERGY -248.231839816322 Magnitude (Debye) : 4.07960 C -2.181059 -1.570109 -1.704497 H -2.340668 -2.190862 -2.582344 H -1.973374 -2.283595 -0.890777 H -1.265801 -0.964059 -1.859038 C -3.367567 -0.686758 -1.522563 O -3.299867 0.417974 -0.986784 N -4.478644 -1.175364 -2.076766 H -4.499368 -2.106340 -2.449684 C -5.731561 -0.391629 -2.065569 H -6.490563 -0.471463 -2.824243 H -6.278716 -0.544335 -1.132635 H -5.467987 0.660012 -2.014894 NMA-30water-NPT-pos-1_08789 FINAL SINGLE POINT ENERGY -248.230294810560 Magnitude (Debye) : 4.07455 C -2.187963 -1.569916 -1.709352 H -2.313277 -2.181825 -2.585274 H -1.979548 -2.273825 -0.908359 H -1.253007 -0.990090 -1.868132 C -3.379881 -0.673847 -1.521314 O -3.297653 0.419202 -0.997132 N -4.472304 -1.167454 -2.069396 H -4.508434 -2.106391 -2.427548 C -5.717842 -0.381112 -2.070998 H -6.468098 -0.458961 -2.840165 H -6.281612 -0.552704 -1.153392 H -5.476081 0.660029 -2.022268 NMA-30water-NPT-pos-1_08790 FINAL SINGLE POINT ENERGY -248.227592235209 Magnitude (Debye) : 4.07777 C -2.194060 -1.569602 -1.714304 H -2.287551 -2.174156 -2.591213 H -1.988772 -2.261477 -0.921978 H -1.246433 -1.017042 -1.875026 C -3.391478 -0.662160 -1.520521 O -3.295471 0.421626 -1.007003 N -4.467300 -1.159323 -2.062559 H -4.516681 -2.107266 -2.405526 C -5.704371 -0.370601 -2.075350 H -6.441335 -0.454782 -2.862090 H -6.284334 -0.564081 -1.171486 H -5.479150 0.665669 -2.029989 NMA-30water-NPT-pos-1_08791 FINAL SINGLE POINT ENERGY -248.225108447182 Magnitude (Debye) : 4.08751 C -2.199387 -1.568867 -1.719452 H -2.265674 -2.169286 -2.601777 H -2.000555 -2.250124 -0.928034 H -1.245806 -1.042619 -1.879190 C -3.401615 -0.652334 -1.520381 O -3.293332 0.425778 -1.016160 N -4.464057 -1.151252 -2.056523 H -4.523664 -2.107538 -2.383132 C -5.691525 -0.360400 -2.078778 H -6.409808 -0.458806 -2.888841 H -6.286991 -0.577579 -1.187001 H -5.476188 0.679414 -2.037072 NMA-30water-NPT-pos-1_08792 FINAL SINGLE POINT ENERGY -248.223808854676 Magnitude (Debye) : 4.10310 C -2.204063 -1.567632 -1.724900 H -2.249290 -2.167484 -2.616582 H -2.014621 -2.242324 -0.924452 H -1.249452 -1.064113 -1.880369 C -3.409610 -0.644783 -1.520994 O -3.291207 0.432042 -1.024426 N -4.462881 -1.143493 -2.051490 H -4.529087 -2.106068 -2.360082 C -5.679599 -0.350594 -2.081426 H -6.372884 -0.470293 -2.918366 H -6.289393 -0.591950 -1.200724 H -5.467337 0.700192 -2.042763 NMA-30water-NPT-pos-1_08793 FINAL SINGLE POINT ENERGY -248.223662239237 Magnitude (Debye) : 4.12513 C -2.208241 -1.566093 -1.730659 H -2.239520 -2.167892 -2.633319 H -2.031142 -2.238548 -0.911901 H -1.254795 -1.078890 -1.878534 C -3.414893 -0.639633 -1.522348 O -3.289052 0.440583 -1.031718 N -4.463924 -1.136219 -2.047561 H -4.532908 -2.102575 -2.336476 C -5.668788 -0.341064 -2.083428 H -6.330188 -0.487914 -2.948176 H -6.291225 -0.605715 -1.213776 H -5.453672 0.723838 -2.046582 NMA-30water-NPT-pos-1_08794 FINAL SINGLE POINT ENERGY -248.224237299311 Magnitude (Debye) : 4.15510 C -2.212053 -1.564627 -1.736596 H -2.236994 -2.169074 -2.648723 H -2.050581 -2.237233 -0.893729 H -1.259253 -1.084978 -1.873775 C -3.417059 -0.636711 -1.524334 O -3.286823 0.451322 -1.038062 N -4.467154 -1.129503 -2.044734 H -4.535396 -2.097813 -2.312795 C -5.659207 -0.331621 -2.084917 H -6.281989 -0.509882 -2.975849 H -6.292292 -0.617370 -1.227201 H -5.436732 0.745069 -2.048301 NMA-30water-NPT-pos-1_08795 FINAL SINGLE POINT ENERGY -248.225263628868 Magnitude (Debye) : 4.19408 C -2.215566 -1.563612 -1.742466 H -2.241846 -2.169661 -2.659771 H -2.073260 -2.235863 -0.874626 H -1.261287 -1.081613 -1.866195 C -3.415927 -0.635603 -1.526790 O -3.284502 0.463960 -1.043583 N -4.472347 -1.123335 -2.042898 H -4.537127 -2.093302 -2.289759 C -5.650924 -0.322128 -2.086034 H -6.229426 -0.534133 -2.999472 H -6.292741 -0.625608 -1.241637 H -5.418099 0.759496 -2.047904 NMA-30water-NPT-pos-1_08796 FINAL SINGLE POINT ENERGY -248.226409215765 Magnitude (Debye) : 4.24145 C -2.218763 -1.563267 -1.747984 H -2.253706 -2.168803 -2.664559 H -2.099034 -2.232174 -0.859039 H -1.261108 -1.069517 -1.855873 C -3.411566 -0.635737 -1.529552 O -3.282098 0.478040 -1.048487 N -4.479094 -1.117664 -2.041859 H -4.538883 -2.090673 -2.268082 C -5.643980 -0.312568 -2.086931 H -6.174541 -0.558518 -3.017953 H -6.293170 -0.629479 -1.257151 H -5.399115 0.764826 -2.045557 NMA-30water-NPT-pos-1_08797 FINAL SINGLE POINT ENERGY -248.227064056985 Magnitude (Debye) : 4.29388 C -2.221550 -1.563587 -1.752868 H -2.271755 -2.166405 -2.662751 H -2.127206 -2.224888 -0.850099 H -1.260549 -1.050765 -1.842967 C -3.404301 -0.636486 -1.532490 O -3.279641 0.493021 -1.053013 N -4.486827 -1.112466 -2.041359 H -4.541521 -2.090833 -2.248248 C -5.638412 -0.303056 -2.087762 H -6.120119 -0.580976 -3.031168 H -6.294596 -0.628476 -1.273244 H -5.380723 0.761312 -2.041550 NMA-30water-NPT-pos-1_08798 FINAL SINGLE POINT ENERGY -248.226374254639 Magnitude (Debye) : 4.34529 C -2.223800 -1.564348 -1.756863 H -2.294840 -2.163172 -2.655649 H -2.156638 -2.213985 -0.849107 H -1.262181 -1.028271 -1.827858 C -3.394675 -0.637234 -1.535524 O -3.277162 0.508348 -1.057408 N -4.494868 -1.107785 -2.041100 H -4.545826 -2.093437 -2.230417 C -5.634263 -0.293831 -2.088675 H -6.069389 -0.599669 -3.039912 H -6.298291 -0.622525 -1.288999 H -5.363344 0.751692 -2.036223 NMA-30water-NPT-pos-1_08799 FINAL SINGLE POINT ENERGY -248.224009545555 Magnitude (Debye) : 4.38830 C -2.225409 -1.565174 -1.759760 H -2.321626 -2.160418 -2.645863 H -2.185937 -2.200708 -0.855371 H -1.268239 -1.005155 -1.811226 C -3.383384 -0.637418 -1.538615 O -3.274678 0.523499 -1.061894 N -4.502490 -1.103732 -2.040769 H -4.552409 -2.097005 -2.214488 C -5.631578 -0.285222 -2.089789 H -6.025639 -0.613053 -3.045655 H -6.305490 -0.611895 -1.303361 H -5.346854 0.740599 -2.029886 NMA-30water-NPT-pos-1_08800 FINAL SINGLE POINT ENERGY -248.220696917508 Magnitude (Debye) : 4.41578 C -2.226328 -1.565624 -1.761457 H -2.350720 -2.159588 -2.636493 H -2.213671 -2.187400 -0.866311 H -1.279802 -0.984166 -1.794019 C -3.371192 -0.636546 -1.541744 O -3.272174 0.538011 -1.066653 N -4.508991 -1.100435 -2.040048 H -4.561631 -2.099614 -2.200260 C -5.630391 -0.277564 -2.091178 H -5.991777 -0.619925 -3.050127 H -6.317025 -0.597046 -1.315476 H -5.330768 0.733236 -2.022786 NMA-30water-NPT-pos-1_08801 FINAL SINGLE POINT ENERGY -248.217809774721 Magnitude (Debye) : 4.42329 C -2.226582 -1.565312 -1.762006 H -2.380696 -2.161545 -2.629944 H -2.238583 -2.177089 -0.877976 H -1.296383 -0.967271 -1.777332 C -3.358856 -0.634200 -1.544895 O -3.269597 0.551501 -1.071827 N -4.513774 -1.097969 -2.038640 H -4.573559 -2.099742 -2.187553 C -5.630679 -0.271062 -2.092854 H -5.969960 -0.619415 -3.054859 H -6.333006 -0.578465 -1.324977 H -5.314734 0.733339 -2.015162 NMA-30water-NPT-pos-1_08802 FINAL SINGLE POINT ENERGY -248.216386164821 Magnitude (Debye) : 4.41051 C -2.226298 -1.564034 -1.761617 H -2.410002 -2.165989 -2.626945 H -2.259756 -2.172699 -0.886213 H -1.315857 -0.955407 -1.762252 C -3.347074 -0.630060 -1.548048 O -3.266867 0.563673 -1.077515 N -4.516421 -1.096303 -2.036297 H -4.587962 -2.096867 -2.176271 C -5.632336 -0.265684 -2.094761 H -5.961334 -0.610987 -3.060775 H -6.352675 -0.556581 -1.332109 H -5.299122 0.741431 -2.007380 NMA-30water-NPT-pos-1_08803 FINAL SINGLE POINT ENERGY -248.216514261760 Magnitude (Debye) : 4.38029 C -2.225711 -1.561860 -1.760544 H -2.436896 -2.171441 -2.626422 H -2.276627 -2.175932 -0.888349 H -1.334706 -0.948430 -1.749717 C -3.336446 -0.623915 -1.551177 O -3.263898 0.574317 -1.083788 N -4.516737 -1.095281 -2.032846 H -4.604337 -2.091639 -2.166391 C -5.635173 -0.261159 -2.096796 H -5.965932 -0.594450 -3.067949 H -6.374514 -0.531800 -1.337613 H -5.285198 0.754724 -2.000001 NMA-30water-NPT-pos-1_08804 FINAL SINGLE POINT ENERGY -248.217824161500 Magnitude (Debye) : 4.33706 C -2.225148 -1.559130 -1.758936 H -2.459578 -2.175832 -2.626264 H -2.288852 -2.186424 -0.884421 H -1.348678 -0.945367 -1.740407 C -3.327447 -0.615691 -1.554256 O -3.260612 0.583320 -1.090688 N -4.514768 -1.094648 -2.028208 H -4.621963 -2.085584 -2.157907 C -5.638958 -0.257103 -2.098840 H -5.982710 -0.570004 -3.075567 H -6.396566 -0.504612 -1.342446 H -5.274719 0.768740 -1.993714 NMA-30water-NPT-pos-1_08805 FINAL SINGLE POINT ENERGY -248.219999305669 Magnitude (Debye) : 4.28505 C -2.224942 -1.556320 -1.756762 H -2.476465 -2.177273 -2.624406 H -2.296178 -2.201837 -0.876978 H -1.353926 -0.945062 -1.734702 C -3.320416 -0.605471 -1.557271 O -3.256959 0.590666 -1.098234 N -4.510777 -1.094107 -2.022402 H -4.639954 -2.080416 -2.150752 C -5.643479 -0.253162 -2.100800 H -6.009717 -0.538301 -3.082131 H -6.416856 -0.475709 -1.347424 H -5.269282 0.779297 -1.989167 NMA-30water-NPT-pos-1_08806 FINAL SINGLE POINT ENERGY -248.222914738740 Magnitude (Debye) : 4.22786 C -2.225303 -1.553841 -1.753863 H -2.486488 -2.174637 -2.619645 H -2.298456 -2.218820 -0.869657 H -1.348407 -0.947045 -1.732734 C -3.315544 -0.593502 -1.560228 O -3.252923 0.596446 -1.106413 N -4.505205 -1.093397 -2.015535 H -4.657255 -2.077201 -2.144732 C -5.648570 -0.249095 -2.102621 H -6.044367 -0.500490 -3.085863 H -6.433772 -0.446044 -1.352926 H -5.269834 0.783812 -1.986821 NMA-30water-NPT-pos-1_08807 FINAL SINGLE POINT ENERGY -248.226037625539 Magnitude (Debye) : 4.16902 C -2.226224 -1.551878 -1.750031 H -2.489271 -2.167824 -2.612056 H -2.295748 -2.234122 -0.865677 H -1.332768 -0.952060 -1.734449 C -3.312873 -0.580191 -1.563162 O -3.248516 0.600854 -1.115178 N -4.498614 -1.092345 -2.007790 H -4.672640 -2.075826 -2.139501 C -5.654122 -0.244794 -2.104286 H -6.083786 -0.458208 -3.085196 H -6.446330 -0.416811 -1.358708 H -5.276409 0.781851 -1.986848 NMA-30water-NPT-pos-1_08808 FINAL SINGLE POINT ENERGY -248.228405684849 Magnitude (Debye) : 4.11214 C -2.227473 -1.550351 -1.745071 H -2.485182 -2.157756 -2.603030 H -2.288398 -2.245350 -0.866928 H -1.310095 -0.961778 -1.739617 C -3.312300 -0.566089 -1.566132 O -3.243770 0.604191 -1.124442 N -4.491618 -1.090874 -1.999388 H -4.684755 -2.075116 -2.134594 C -5.660062 -0.240293 -2.105801 H -6.125154 -0.413508 -3.079227 H -6.454273 -0.389364 -1.363868 H -5.288043 0.775198 -1.989079 NMA-30water-NPT-pos-1_08809 FINAL SINGLE POINT ENERGY -248.229264696678 Magnitude (Debye) : 4.06043 C -2.228682 -1.548983 -1.738857 H -2.475234 -2.146118 -2.594951 H -2.277048 -2.251351 -0.873630 H -1.284707 -0.977894 -1.747787 C -3.313595 -0.551852 -1.569215 O -3.238710 0.606843 -1.134080 N -4.484821 -1.088956 -1.990564 H -4.692267 -2.073511 -2.129538 C -5.666327 -0.235746 -2.107161 H -6.166006 -0.368721 -3.068006 H -6.457991 -0.365094 -1.366961 H -5.302856 0.767512 -1.993008 NMA-30water-NPT-pos-1_08810 FINAL SINGLE POINT ENERGY -248.228633255413 Magnitude (Debye) : 4.01605 C -2.229464 -1.547416 -1.731390 H -2.460830 -2.134812 -2.590437 H -2.262595 -2.252360 -0.884316 H -1.260787 -1.001270 -1.758269 C -3.316424 -0.538188 -1.572490 O -3.233352 0.609260 -1.143935 N -4.478764 -1.086565 -1.981537 H -4.694093 -2.069864 -2.123979 C -5.672832 -0.231374 -2.108326 H -6.204442 -0.326266 -3.052590 H -6.458273 -0.345272 -1.366269 H -5.318422 0.763390 -1.997884 NMA-30water-NPT-pos-1_08811 FINAL SINGLE POINT ENERGY -248.227223638227 Magnitude (Debye) : 3.98107 C -2.229516 -1.545320 -1.722869 H -2.443427 -2.125239 -2.591235 H -2.246120 -2.249972 -0.896069 H -1.241392 -1.031503 -1.770173 C -3.320391 -0.525790 -1.576024 O -3.227698 0.611909 -1.153843 N -4.473896 -1.083637 -1.972501 H -4.689619 -2.063994 -2.117773 C -5.679454 -0.227360 -2.109193 H -6.239222 -0.288449 -3.034839 H -6.455932 -0.330878 -1.360228 H -5.332467 0.766669 -2.002921 NMA-30water-NPT-pos-1_08812 FINAL SINGLE POINT ENERGY -248.225636772372 Magnitude (Debye) : 3.95840 C -2.228688 -1.542490 -1.713724 H -2.424294 -2.117735 -2.597243 H -2.228795 -2.246797 -0.905121 H -1.227939 -1.066879 -1.782511 C -3.325071 -0.515262 -1.579855 O -3.221741 0.615226 -1.163652 N -4.470569 -1.080057 -1.963623 H -4.678826 -2.056835 -2.111027 C -5.686026 -0.223718 -2.109583 H -6.269714 -0.257275 -3.016988 H -6.451409 -0.322466 -1.347890 H -5.343651 0.778528 -2.007539 NMA-30water-NPT-pos-1_08813 FINAL SINGLE POINT ENERGY -248.224092151970 Magnitude (Debye) : 3.95241 C -2.227002 -1.538910 -1.704528 H -2.404508 -2.111596 -2.606337 H -2.211784 -2.245592 -0.907978 H -1.220046 -1.104591 -1.794309 C -3.330040 -0.507041 -1.583975 O -3.215484 0.619557 -1.173250 N -4.469051 -1.075688 -1.955046 H -4.662269 -2.050134 -2.104062 C -5.692363 -0.220254 -2.109243 H -6.295696 -0.234322 -3.001094 H -6.444537 -0.320089 -1.329293 H -5.351911 0.796733 -2.011469 NMA-30water-NPT-pos-1_08814 FINAL SINGLE POINT ENERGY -248.222729682787 Magnitude (Debye) : 3.96797 C -2.224625 -1.534780 -1.695814 H -2.385126 -2.105647 -2.615166 H -2.196202 -2.248006 -0.902824 H -1.215725 -1.141152 -1.804700 C -3.334896 -0.501339 -1.588315 O -3.208943 0.625115 -1.182578 N -4.469526 -1.070414 -1.946893 H -4.640921 -2.045737 -2.097292 C -5.698314 -0.216653 -2.107896 H -6.317116 -0.220688 -2.988542 H -6.434635 -0.323317 -1.305545 H -5.358142 0.816712 -2.014694 NMA-30water-NPT-pos-1_08815 FINAL SINGLE POINT ENERGY -248.221743978826 Magnitude (Debye) : 4.00782 C -2.221801 -1.530489 -1.687898 H -2.367300 -2.098955 -2.620368 H -2.183115 -2.253666 -0.890370 H -1.212018 -1.172961 -1.812965 C -3.339274 -0.498119 -1.592745 O -3.202160 0.631948 -1.191639 N -4.472111 -1.064216 -1.939280 H -4.615977 -2.044637 -2.091072 C -5.703804 -0.212627 -2.105290 H -6.333893 -0.217012 -2.979773 H -6.420875 -0.331328 -1.278592 H -5.363564 0.833532 -2.017307 NMA-30water-NPT-pos-1_08816 FINAL SINGLE POINT ENERGY -248.221429063926 Magnitude (Debye) : 4.07038 C -2.218764 -1.526503 -1.680839 H -2.352245 -2.091283 -2.619606 H -2.173501 -2.260360 -0.873448 H -1.206104 -1.196942 -1.818476 C -3.342861 -0.497106 -1.597088 O -3.195202 0.639949 -1.200489 N -4.476841 -1.057209 -1.932313 H -4.588739 -2.046278 -2.085566 C -5.708839 -0.208032 -2.101248 H -6.345854 -0.223498 -2.974298 H -6.402756 -0.343028 -1.250758 H -5.369200 0.843540 -2.019413 NMA-30water-NPT-pos-1_08817 FINAL SINGLE POINT ENERGY -248.221893165728 Magnitude (Debye) : 4.14866 C -2.215640 -1.523212 -1.674502 H -2.341075 -2.083232 -2.612132 H -2.168125 -2.265111 -0.855693 H -1.196552 -1.211060 -1.820591 C -3.345416 -0.497843 -1.601138 O -3.188155 0.648878 -1.209217 N -4.483643 -1.049634 -1.926086 H -4.560669 -2.048617 -2.080727 C -5.713484 -0.202916 -2.095684 H -6.352778 -0.239935 -2.970948 H -6.380443 -0.357182 -1.224218 H -5.375599 0.845221 -2.021078 NMA-30water-NPT-pos-1_08818 FINAL SINGLE POINT ENERGY -248.222908524832 Magnitude (Debye) : 4.23249 C -2.212408 -1.520821 -1.668662 H -2.334612 -2.076149 -2.598909 H -2.167405 -2.265306 -0.840252 H -1.184027 -1.214517 -1.818602 C -3.346779 -0.499753 -1.604686 O -3.181104 0.658406 -1.217928 N -4.492293 -1.041789 -1.920655 H -4.533489 -2.048964 -2.076392 C -5.717823 -0.197522 -2.088613 H -6.354510 -0.265685 -2.968216 H -6.354912 -0.372537 -1.200555 H -5.382717 0.839486 -2.022318 NMA-30water-NPT-pos-1_08819 FINAL SINGLE POINT ENERGY -248.224041029822 Magnitude (Debye) : 4.31039 C -2.208930 -1.519314 -1.663070 H -2.333243 -2.071869 -2.582307 H -2.171342 -2.259395 -0.828994 H -1.170993 -1.207617 -1.811841 C -3.346885 -0.502211 -1.607539 O -3.174119 0.668161 -1.226727 N -4.502402 -1.033938 -1.916031 H -4.509171 -2.045061 -2.072437 C -5.721930 -0.192272 -2.080132 H -6.351071 -0.299679 -2.964586 H -6.327906 -0.387929 -1.180478 H -5.389934 0.829535 -2.023123 NMA-30water-NPT-pos-1_08820 FINAL SINGLE POINT ENERGY -248.224988539332 Magnitude (Debye) : 4.37208 C -2.205050 -1.518484 -1.657521 H -2.336835 -2.072269 -2.565359 H -2.179543 -2.247174 -0.822199 H -1.160704 -1.191481 -1.799905 C -3.345770 -0.504617 -1.609540 O -3.167247 0.677766 -1.235702 N -4.513429 -1.026247 -1.912164 H -4.489779 -2.035932 -2.068886 C -5.725860 -0.187695 -2.070409 H -6.342751 -0.340435 -2.958786 H -6.301739 -0.402351 -1.163737 H -5.396252 0.820151 -2.023538 NMA-30water-NPT-pos-1_08821 FINAL SINGLE POINT ENERGY -248.225888354660 Magnitude (Debye) : 4.41071 C -2.200680 -1.518011 -1.651931 H -2.344697 -2.078639 -2.550634 H -2.191311 -2.229820 -0.818521 H -1.156099 -1.167734 -1.782842 C -3.343571 -0.506443 -1.610588 O -3.160515 0.686874 -1.244924 N -4.524733 -1.018753 -1.908952 H -4.477214 -2.022255 -2.065966 C -5.729633 -0.184304 -2.059649 H -6.330162 -0.386118 -2.949956 H -6.278992 -0.414982 -1.149272 H -5.400760 0.816140 -2.023755 NMA-30water-NPT-pos-1_08822 FINAL SINGLE POINT ENERGY -248.226847115471 Magnitude (Debye) : 4.42433 C -2.195868 -1.517545 -1.646399 H -2.355571 -2.091077 -2.539146 H -2.205777 -2.209662 -0.815237 H -1.159032 -1.138234 -1.761213 C -3.340507 -0.507277 -1.610642 O -3.153935 0.695192 -1.254440 N -4.535635 -1.011375 -1.906251 H -4.472961 -2.006249 -2.064069 C -5.733218 -0.182421 -2.048060 H -6.314262 -0.434643 -2.937734 H -6.262100 -0.425149 -1.135594 H -5.403284 0.820182 -2.024166 NMA-30water-NPT-pos-1_08823 FINAL SINGLE POINT ENERGY -248.227676211325 Magnitude (Debye) : 4.41654 C -2.190815 -1.516802 -1.641190 H -2.367692 -2.108279 -2.529979 H -2.222048 -2.189584 -0.808936 H -1.169856 -1.104818 -1.736022 C -3.336855 -0.506853 -1.609729 O -3.147512 0.702495 -1.264277 N -4.545483 -1.003953 -1.903885 H -4.477920 -1.991066 -2.063664 C -5.736533 -0.182066 -2.035818 H -6.296349 -0.483829 -2.922253 H -6.252919 -0.432252 -1.121348 H -5.404811 0.831396 -2.025295 NMA-30water-NPT-pos-1_08824 FINAL SINGLE POINT ENERGY -248.228260540335 Magnitude (Debye) : 4.39502 C -2.185868 -1.515632 -1.636601 H -2.378990 -2.127924 -2.520897 H -2.239294 -2.172004 -0.796748 H -1.187346 -1.069088 -1.708559 C -3.332923 -0.505063 -1.607937 O -3.141254 0.708642 -1.274440 N -4.553706 -0.996330 -1.901674 H -4.492379 -1.979674 -2.065109 C -5.739500 -0.182998 -2.023046 H -6.277997 -0.531557 -2.904055 H -6.252369 -0.435688 -1.105869 H -5.407258 0.845855 -2.027632 NMA-30water-NPT-pos-1_08825 FINAL SINGLE POINT ENERGY -248.228643686566 Magnitude (Debye) : 4.36822 C -2.181469 -1.514057 -1.632778 H -2.387399 -2.147418 -2.509468 H -2.256715 -2.157813 -0.777706 H -1.208959 -1.032281 -1.680193 C -3.329032 -0.501958 -1.605410 O -3.135175 0.713578 -1.284911 N -4.559850 -0.988451 -1.899449 H -4.516065 -1.973532 -2.068426 C -5.742110 -0.184874 -2.009814 H -6.260929 -0.575902 -2.883920 H -6.260280 -0.434859 -1.089478 H -5.412772 0.858577 -2.031499 NMA-30water-NPT-pos-1_08826 FINAL SINGLE POINT ENERGY -248.228932002285 Magnitude (Debye) : 4.34227 C -2.178085 -1.512241 -1.629601 H -2.391170 -2.164603 -2.494036 H -2.273423 -2.146039 -0.753322 H -1.231484 -0.995322 -1.652174 C -3.325484 -0.497736 -1.602331 O -3.129294 0.717335 -1.295642 N -4.563597 -0.980417 -1.897076 H -4.548151 -1.971768 -2.073135 C -5.744462 -0.187391 -1.996161 H -6.246838 -0.615222 -2.862673 H -6.275463 -0.429285 -1.073344 H -5.423055 0.865464 -2.037019 NMA-30water-NPT-pos-1_08827 FINAL SINGLE POINT ENERGY -248.229058598153 Magnitude (Debye) : 4.31985 C -2.176100 -1.510368 -1.626713 H -2.389104 -2.178221 -2.474262 H -2.288410 -2.134514 -0.726877 H -1.252009 -0.959108 -1.625514 C -3.322531 -0.492700 -1.598902 O -3.123623 0.720022 -1.306562 N -4.564787 -0.972472 -1.894455 H -4.587145 -1.971486 -2.078264 C -5.746740 -0.190364 -1.982118 H -6.237198 -0.648192 -2.841016 H -6.295980 -0.418774 -1.059010 H -5.439001 0.864420 -2.044178 NMA-30water-NPT-pos-1_08828 FINAL SINGLE POINT ENERGY -248.228994680205 Magnitude (Debye) : 4.30146 C -2.175718 -1.508496 -1.623614 H -2.380664 -2.188137 -2.451262 H -2.300679 -2.120962 -0.702021 H -1.268785 -0.924908 -1.600985 C -3.320357 -0.487223 -1.595327 O -3.118160 0.721812 -1.317576 N -4.563423 -0.964908 -1.891514 H -4.630786 -1.969033 -2.082572 C -5.749167 -0.193741 -1.967737 H -6.233115 -0.673858 -2.819452 H -6.319498 -0.403556 -1.047819 H -5.460601 0.855742 -2.052931 NMA-30water-NPT-pos-1_08829 FINAL SINGLE POINT ENERGY -248.228732609442 Magnitude (Debye) : 4.28751 C -2.176925 -1.506487 -1.619771 H -2.365972 -2.195330 -2.427409 H -2.309442 -2.103818 -0.681598 H -1.281530 -0.894549 -1.579204 C -3.319057 -0.481699 -1.591794 O -3.112889 0.722914 -1.328573 N -4.559682 -0.957974 -1.888204 H -4.676150 -1.961426 -2.084844 C -5.751957 -0.197589 -1.953102 H -6.235254 -0.691701 -2.798301 H -6.343684 -0.384337 -1.040447 H -5.487011 0.842032 -2.063317 NMA-30water-NPT-pos-1_08830 FINAL SINGLE POINT ENERGY -248.228336368189 Magnitude (Debye) : 4.27949 C -2.179536 -1.504023 -1.614713 H -2.345650 -2.201559 -2.405740 H -2.314260 -2.082607 -0.667010 H -1.291005 -0.870155 -1.560699 C -3.318642 -0.476506 -1.588472 O -3.107787 0.723562 -1.339439 N -4.553898 -0.951810 -1.884486 H -4.719975 -1.947339 -2.084142 C -5.755284 -0.202048 -1.938332 H -6.243808 -0.701732 -2.777763 H -6.366527 -0.362249 -1.036646 H -5.516792 0.827566 -2.075541 NMA-30water-NPT-pos-1_08831 FINAL SINGLE POINT ENERGY -248.227935285014 Magnitude (Debye) : 4.27959 C -2.183282 -1.500727 -1.608140 H -2.320560 -2.208584 -2.388946 H -2.315120 -2.058008 -0.657984 H -1.298259 -0.853580 -1.545904 C -3.319035 -0.471973 -1.585501 O -3.102829 0.723988 -1.350063 N -4.546529 -0.946421 -1.880339 H -4.759088 -1.927526 -2.079966 C -5.759236 -0.207234 -1.923581 H -6.258523 -0.704542 -2.757983 H -6.386569 -0.338709 -1.035204 H -5.548304 0.816898 -2.089920 NMA-30water-NPT-pos-1_08832 FINAL SINGLE POINT ENERGY -248.227465212119 Magnitude (Debye) : 4.28967 C -2.187893 -1.496309 -1.600025 H -2.291558 -2.217150 -2.378201 H -2.312430 -2.031754 -0.652610 H -1.303986 -0.845851 -1.535108 C -3.320090 -0.468356 -1.582993 O -3.098003 0.724410 -1.360351 N -4.538125 -0.941685 -1.875752 H -4.790828 -1.904744 -2.072317 C -5.763809 -0.213093 -1.909051 H -6.278740 -0.701274 -2.739072 H -6.402990 -0.315228 -1.034129 H -5.580168 0.812876 -2.106611 NMA-30water-NPT-pos-1_08833 FINAL SINGLE POINT ENERGY -248.226421147068 Magnitude (Debye) : 4.31100 C -2.193141 -1.490676 -1.590657 H -2.259500 -2.226344 -2.372519 H -2.306944 -2.006347 -0.647677 H -1.308194 -0.846849 -1.528391 C -3.321601 -0.465813 -1.581027 O -3.093315 0.725012 -1.370222 N -4.529291 -0.937392 -1.870734 H -4.813357 -1.883177 -2.061634 C -5.768922 -0.219323 -1.895006 H -6.303469 -0.693501 -2.721066 H -6.415514 -0.293200 -1.031034 H -5.611488 0.815188 -2.125207 NMA-30water-NPT-pos-1_08834 FINAL SINGLE POINT ENERGY -248.224513567692 Magnitude (Debye) : 4.34362 C -2.198841 -1.483959 -1.580545 H -2.225476 -2.233903 -2.369169 H -2.299597 -1.984495 -0.639526 H -1.310176 -0.855290 -1.525599 C -3.323318 -0.464387 -1.579651 O -3.088795 0.725939 -1.379621 N -4.520663 -0.933329 -1.865326 H -4.825711 -1.867321 -2.048572 C -5.774482 -0.225416 -1.881757 H -6.331448 -0.683031 -2.703834 H -6.424144 -0.273739 -1.023708 H -5.641686 0.820634 -2.144549 NMA-30water-NPT-pos-1_08835 FINAL SINGLE POINT ENERGY -248.222318646216 Magnitude (Debye) : 4.38556 C -2.204823 -1.476479 -1.570205 H -2.191005 -2.237250 -2.364843 H -2.291269 -1.968268 -0.625459 H -1.308774 -0.868991 -1.526327 C -3.324960 -0.463998 -1.578871 O -3.084494 0.727285 -1.388506 N -4.512888 -0.929370 -1.859609 H -4.827499 -1.860522 -2.033677 C -5.780440 -0.230828 -1.869613 H -6.361239 -0.671721 -2.686999 H -6.428789 -0.257605 -1.010702 H -5.670186 0.824872 -2.162931 NMA-30water-NPT-pos-1_08836 FINAL SINGLE POINT ENERGY -248.220713999405 Magnitude (Debye) : 4.43242 C -2.210901 -1.468664 -1.559947 H -2.158003 -2.234550 -2.356819 H -2.282611 -1.958323 -0.605110 H -1.302902 -0.885389 -1.529936 C -3.326227 -0.464430 -1.578651 O -3.080464 0.729090 -1.396850 N -4.506601 -0.925552 -1.853704 H -4.818484 -1.863773 -2.017123 C -5.786807 -0.235131 -1.858798 H -6.391338 -0.661334 -2.669947 H -6.428998 -0.245234 -0.991732 H -5.696245 0.824263 -2.178568 NMA-30water-NPT-pos-1_08837 FINAL SINGLE POINT ENERGY -248.220034208057 Magnitude (Debye) : 4.47763 C -2.216821 -1.460957 -1.549779 H -2.128558 -2.225337 -2.343705 H -2.274037 -1.953725 -0.580758 H -1.292243 -0.902156 -1.535580 C -3.326829 -0.465358 -1.578912 O -3.076749 0.731338 -1.404635 N -4.502371 -0.922082 -1.847753 H -4.798462 -1.875462 -1.998694 C -5.793625 -0.238105 -1.849413 H -6.420337 -0.653479 -2.651947 H -6.423957 -0.236809 -0.967703 H -5.718979 0.816964 -2.190025 NMA-30water-NPT-pos-1_08838 FINAL SINGLE POINT ENERGY -248.220139607831 Magnitude (Debye) : 4.51388 C -2.222233 -1.453714 -1.539466 H -2.104623 -2.210722 -2.325740 H -2.265846 -1.952491 -0.556272 H -1.277762 -0.917621 -1.542238 C -3.326533 -0.466377 -1.579542 O -3.073374 0.733970 -1.411854 N -4.500621 -0.919265 -1.841893 H -4.767578 -1.892177 -1.977991 C -5.800924 -0.239756 -1.841411 H -6.447094 -0.649571 -2.632339 H -6.412777 -0.232318 -0.940378 H -5.737478 0.803313 -2.196530 NMA-30water-NPT-pos-1_08839 FINAL SINGLE POINT ENERGY -248.220725311402 Magnitude (Debye) : 4.53462 C -2.226707 -1.447130 -1.528658 H -2.087753 -2.193269 -2.304739 H -2.258323 -1.952405 -0.535531 H -1.261673 -0.930827 -1.548764 C -3.325214 -0.467050 -1.580422 O -3.070345 0.736898 -1.418509 N -4.501551 -0.917403 -1.836224 H -4.726782 -1.909974 -1.954705 C -5.808674 -0.240316 -1.834624 H -6.470864 -0.650796 -2.610697 H -6.394889 -0.231565 -0.911867 H -5.750932 0.785761 -2.198162 NMA-30water-NPT-pos-1_08840 FINAL SINGLE POINT ENERGY -248.221780563254 Magnitude (Debye) : 4.53503 C -2.229808 -1.441241 -1.517017 H -2.078931 -2.176536 -2.283675 H -2.251775 -1.951675 -0.521224 H -1.246824 -0.941280 -1.553979 C -3.322890 -0.466966 -1.581435 O -3.067653 0.740023 -1.424612 N -4.505091 -0.916718 -1.830800 H -4.678073 -1.925454 -1.928784 C -5.816773 -0.240199 -1.828786 H -6.491349 -0.658027 -2.586926 H -6.370349 -0.234158 -0.884138 H -5.758745 0.768396 -2.195863 NMA-30water-NPT-pos-1_08841 FINAL SINGLE POINT ENERGY -248.223431165689 Magnitude (Debye) : 4.51241 C -2.231186 -1.435976 -1.504325 H -2.078574 -2.164209 -2.265829 H -2.246502 -1.949299 -0.514259 H -1.235842 -0.948667 -1.556825 C -3.319745 -0.465789 -1.582490 O -3.065288 0.743253 -1.430180 N -4.510910 -0.917309 -1.825627 H -4.624438 -1.936442 -1.900473 C -5.825050 -0.239924 -1.823601 H -6.508656 -0.671705 -2.561252 H -6.339994 -0.239503 -0.858662 H -5.760649 0.755869 -2.191188 NMA-30water-NPT-pos-1_08842 FINAL SINGLE POINT ENERGY -248.225809231220 Magnitude (Debye) : 4.46636 C -2.230632 -1.431253 -1.490591 H -2.086715 -2.158890 -2.253566 H -2.242773 -1.945231 -0.513596 H -1.230463 -0.952721 -1.556537 C -3.316106 -0.463298 -1.583525 O -3.063247 0.746529 -1.435244 N -4.518480 -0.919142 -1.820684 H -4.569554 -1.942229 -1.870256 C -5.833310 -0.239963 -1.818818 H -6.523168 -0.691723 -2.534133 H -6.305424 -0.246816 -0.836243 H -5.756823 0.751661 -2.185713 NMA-30water-NPT-pos-1_08843 FINAL SINGLE POINT ENERGY -248.228280480534 Magnitude (Debye) : 4.39929 C -2.228113 -1.427055 -1.476121 H -2.103195 -2.161052 -2.247244 H -2.240803 -1.940400 -0.516383 H -1.231149 -0.953197 -1.552769 C -3.312397 -0.459406 -1.584508 O -3.061545 0.749828 -1.439835 N -4.527157 -0.922083 -1.815945 H -4.517342 -1.943444 -1.838735 C -5.841357 -0.240597 -1.814307 H -6.535372 -0.717349 -2.506123 H -6.268827 -0.255174 -0.817020 H -5.748004 0.756332 -2.180339 NMA-30water-NPT-pos-1_08844 FINAL SINGLE POINT ENERGY -248.229672361477 Magnitude (Debye) : 4.31687 C -2.223783 -1.423446 -1.461487 H -2.127620 -2.168857 -2.244997 H -2.240743 -1.936497 -0.518493 H -1.236988 -0.949881 -1.545643 C -3.309068 -0.454167 -1.585422 O -3.060206 0.753175 -1.443985 N -4.536259 -0.925924 -1.811387 H -4.471519 -1.941619 -1.806514 C -5.849009 -0.241863 -1.810074 H -6.545681 -0.747251 -2.477741 H -6.232706 -0.263587 -0.800624 H -5.735529 0.767045 -2.175019 NMA-30water-NPT-pos-1_08845 FINAL SINGLE POINT ENERGY -248.229450939403 Magnitude (Debye) : 4.22775 C -2.217988 -1.420546 -1.447362 H -2.159105 -2.178994 -2.243567 H -2.242672 -1.935372 -0.515669 H -1.245835 -0.942598 -1.535697 C -3.306527 -0.447763 -1.586251 O -3.059251 0.756633 -1.447722 N -4.545124 -0.930437 -1.807002 H -4.435276 -1.938638 -1.774101 C -5.856095 -0.243631 -1.806202 H -6.554328 -0.779633 -2.449395 H -6.199528 -0.271087 -0.786468 H -5.721210 0.778859 -2.169119 NMA-30water-NPT-pos-1_08846 FINAL SINGLE POINT ENERGY -248.228238250003 Magnitude (Debye) : 4.14223 C -2.211232 -1.418494 -1.434286 H -2.196071 -2.187926 -2.239549 H -2.246567 -1.938101 -0.505187 H -1.254783 -0.931288 -1.523748 C -3.305090 -0.440486 -1.586957 O -3.058682 0.760296 -1.451067 N -4.553153 -0.935398 -1.802789 H -4.411076 -1.936222 -1.741863 C -5.862462 -0.245752 -1.802765 H -6.561354 -0.812455 -2.421393 H -6.171431 -0.276802 -0.774072 H -5.707041 0.786754 -2.162047 NMA-30water-NPT-pos-1_08847 FINAL SINGLE POINT ENERGY -248.227012177659 Magnitude (Debye) : 4.07016 C -2.204097 -1.417428 -1.422489 H -2.236288 -2.192877 -2.230389 H -2.252215 -1.944181 -0.487157 H -1.261025 -0.916215 -1.510692 C -3.304957 -0.432704 -1.587474 O -3.058484 0.764269 -1.454034 N -4.559840 -0.940613 -1.798750 H -4.400508 -1.935603 -1.709982 C -5.867972 -0.248162 -1.799759 H -6.566689 -0.843681 -2.394019 H -6.150025 -0.280015 -0.763297 H -5.694865 0.787184 -2.153698 NMA-30water-NPT-pos-1_08848 FINAL SINGLE POINT ENERGY -248.226359964398 Magnitude (Debye) : 4.01905 C -2.197134 -1.417427 -1.411869 H -2.277129 -2.192389 -2.214922 H -2.259147 -1.951541 -0.464402 H -1.262886 -0.898305 -1.497315 C -3.306211 -0.424826 -1.587704 O -3.058627 0.768650 -1.456642 N -4.564802 -0.945915 -1.794886 H -4.404227 -1.937393 -1.678486 C -5.872509 -0.250922 -1.797077 H -6.570288 -0.871532 -2.367648 H -6.136327 -0.280202 -0.754373 H -5.686107 0.778831 -2.144647 NMA-30water-NPT-pos-1_08849 FINAL SINGLE POINT ENERGY -248.226096088141 Magnitude (Debye) : 3.99324 C -2.190766 -1.418419 -1.402098 H -2.315917 -2.186544 -2.193557 H -2.266654 -1.957360 -0.441018 H -1.260476 -0.879358 -1.484189 C -3.308825 -0.417262 -1.587519 O -3.059080 0.773512 -1.458907 N -4.567789 -0.951167 -1.791184 H -4.421951 -1.941585 -1.647313 C -5.875973 -0.254224 -1.794525 H -6.572251 -0.894709 -2.342846 H -6.130781 -0.277066 -0.747752 H -5.681601 0.762796 -2.136154 NMA-30water-NPT-pos-1_08850 FINAL SINGLE POINT ENERGY -248.225863297813 Magnitude (Debye) : 3.99371 C -2.185265 -1.420135 -1.392762 H -2.350295 -2.176958 -2.168233 H -2.273930 -1.959050 -0.420747 H -1.255519 -0.861886 -1.471707 C -3.312675 -0.410389 -1.586775 O -3.059827 0.778881 -1.460853 N -4.568703 -0.956263 -1.787616 H -4.452485 -1.947568 -1.616422 C -5.878294 -0.258360 -1.791859 H -6.572917 -0.912544 -2.320405 H -6.133343 -0.270548 -0.743877 H -5.681532 0.742398 -2.130074 NMA-30water-NPT-pos-1_08851 FINAL SINGLE POINT ENERGY -248.225595990245 Magnitude (Debye) : 4.01838 C -2.180783 -1.422135 -1.383463 H -2.378540 -2.166496 -2.142098 H -2.280248 -1.954908 -0.405937 H -1.250463 -0.848561 -1.460176 C -3.317576 -0.404520 -1.585326 O -3.060888 0.784737 -1.462517 N -4.567617 -0.961141 -1.784143 H -4.493801 -1.954162 -1.585905 C -5.879450 -0.263654 -1.788839 H -6.572884 -0.925067 -2.301317 H -6.143593 -0.260838 -0.742993 H -5.685549 0.722390 -2.128591 NMA-30water-NPT-pos-1_08852 FINAL SINGLE POINT ENERGY -248.225623831724 Magnitude (Debye) : 4.06268 C -2.177420 -1.423905 -1.373904 H -2.399686 -2.158604 -2.118793 H -2.285112 -1.944395 -0.397122 H -1.247478 -0.841551 -1.449909 C -3.323290 -0.399884 -1.583033 O -3.062324 0.791004 -1.463944 N -4.564779 -0.965791 -1.780710 H -4.543142 -1.959715 -1.556081 C -5.879467 -0.270348 -1.785303 H -6.572945 -0.932954 -2.286669 H -6.160829 -0.248344 -0.745026 H -5.693091 0.707365 -2.133703 NMA-30water-NPT-pos-1_08853 FINAL SINGLE POINT ENERGY -248.226152681464 Magnitude (Debye) : 4.12023 C -2.175282 -1.424982 -1.363986 H -2.413339 -2.156194 -2.101313 H -2.288350 -1.928179 -0.392954 H -1.247724 -0.842018 -1.441258 C -3.329547 -0.396601 -1.579781 O -3.064233 0.797549 -1.465188 N -4.560582 -0.970249 -1.777254 H -4.597160 -1.962364 -1.527474 C -5.878393 -0.278440 -1.781228 H -6.573874 -0.937308 -2.277459 H -6.184089 -0.233635 -0.749590 H -5.703796 0.699633 -2.146477 NMA-30water-NPT-pos-1_08854 FINAL SINGLE POINT ENERGY -248.226649465546 Magnitude (Debye) : 4.18369 C -2.174527 -1.425068 -1.353867 H -2.419293 -2.160510 -2.090829 H -2.290144 -1.907993 -0.390427 H -1.251005 -0.849872 -1.434619 C -3.336032 -0.394668 -1.575473 O -3.066726 0.804187 -1.466298 N -4.555524 -0.974573 -1.773697 H -4.652114 -1.960453 -1.500697 C -5.876285 -0.287614 -1.776766 H -6.576124 -0.939336 -2.274356 H -6.212134 -0.217375 -0.756127 H -5.717685 0.697948 -2.166486 NMA-30water-NPT-pos-1_08855 FINAL SINGLE POINT ENERGY -248.226227268805 Magnitude (Debye) : 4.24503 C -2.175375 -1.424093 -1.343955 H -2.417283 -2.170674 -2.086226 H -2.290975 -1.886254 -0.385515 H -1.255765 -0.863789 -1.430408 C -3.342398 -0.393958 -1.570043 O -3.069898 0.810689 -1.467310 N -4.550143 -0.978808 -1.769960 H -4.704135 -1.953042 -1.476269 C -5.873234 -0.297324 -1.772215 H -6.579516 -0.940014 -2.277455 H -6.243402 -0.200280 -0.764156 H -5.734898 0.698197 -2.191876 NMA-30water-NPT-pos-1_08856 FINAL SINGLE POINT ENERGY -248.224685608398 Magnitude (Debye) : 4.29606 C -2.178080 -1.422193 -1.334745 H -2.407135 -2.184235 -2.084657 H -2.291426 -1.865346 -0.374469 H -1.259483 -0.881521 -1.428999 C -3.348279 -0.394234 -1.563451 O -3.073820 0.816799 -1.468243 N -4.544957 -0.982960 -1.765972 H -4.749595 -1.940322 -1.454461 C -5.869406 -0.306974 -1.767945 H -6.583115 -0.939915 -2.286132 H -6.275998 -0.183123 -0.773487 H -5.755254 0.695448 -2.220018 NMA-30water-NPT-pos-1_08857 FINAL SINGLE POINT ENERGY -248.222718663610 Magnitude (Debye) : 4.33038 C -2.182833 -1.419643 -1.326605 H -2.389155 -2.198263 -2.082679 H -2.291910 -1.846768 -0.355499 H -1.259570 -0.900534 -1.430612 C -3.353313 -0.395193 -1.555686 O -3.078531 0.822257 -1.469101 N -4.540404 -0.986969 -1.761682 H -4.785504 -1.923838 -1.435140 C -5.865056 -0.316069 -1.764322 H -6.585388 -0.939304 -2.299102 H -6.307765 -0.166745 -0.784255 H -5.777988 0.685810 -2.248268 NMA-30water-NPT-pos-1_08858 FINAL SINGLE POINT ENERGY -248.221034077416 Magnitude (Debye) : 4.34531 C -2.189659 -1.416746 -1.319611 H -2.364391 -2.210316 -2.077294 H -2.292474 -1.830636 -0.329856 H -1.254620 -0.918797 -1.435137 C -3.357180 -0.396504 -1.546774 O -3.084036 0.826818 -1.469874 N -4.536800 -0.990707 -1.757069 H -4.809817 -1.906415 -1.417691 C -5.860489 -0.324280 -1.761661 H -6.584599 -0.938404 -2.314654 H -6.336473 -0.152029 -0.796736 H -5.801761 0.667424 -2.274548 NMA-30water-NPT-pos-1_08859 FINAL SINGLE POINT ENERGY -248.219882338687 Magnitude (Debye) : 4.34238 C -2.198328 -1.413739 -1.313558 H -2.334662 -2.218998 -2.066580 H -2.292847 -1.815967 -0.301357 H -1.245377 -0.935303 -1.442005 C -3.359633 -0.397853 -1.536776 O -3.090316 0.830279 -1.470542 N -4.534320 -0.993998 -1.752137 H -4.821570 -1.891716 -1.401094 C -5.856017 -0.331459 -1.760198 H -6.579315 -0.937709 -2.330994 H -6.360129 -0.139828 -0.811046 H -5.824841 0.640767 -2.297703 NMA-30water-NPT-pos-1_08860 FINAL SINGLE POINT ENERGY -248.219178463548 Magnitude (Debye) : 4.32589 C -2.208367 -1.410729 -1.308082 H -2.302388 -2.224179 -2.049966 H -2.292676 -1.801405 -0.274743 H -1.234665 -0.949937 -1.450198 C -3.360548 -0.398983 -1.525800 O -3.097344 0.832494 -1.471079 N -4.533024 -0.996661 -1.746911 H -4.820733 -1.883349 -1.384213 C -5.851914 -0.337636 -1.760094 H -6.568813 -0.938165 -2.346556 H -6.377322 -0.130856 -0.826847 H -5.845383 0.608539 -2.317704 NMA-30water-NPT-pos-1_08861 FINAL SINGLE POINT ENERGY -248.218985672002 Magnitude (Debye) : 4.29987 C -2.219169 -1.407706 -1.302791 H -2.270305 -2.226947 -2.028201 H -2.291726 -1.785876 -0.254034 H -1.226274 -0.962882 -1.458434 C -3.359948 -0.399705 -1.514008 O -3.105097 0.833385 -1.471462 N -4.532901 -0.998599 -1.741410 H -4.807816 -1.883653 -1.366270 C -5.848390 -0.343003 -1.761433 H -6.553296 -0.941167 -2.360233 H -6.387482 -0.125579 -0.843204 H -5.861701 0.575201 -2.335649 NMA-30water-NPT-pos-1_08862 FINAL SINGLE POINT ENERGY -248.219608238066 Magnitude (Debye) : 4.26561 C -2.230119 -1.404592 -1.297355 H -2.241147 -2.229314 -2.003048 H -2.289965 -1.768892 -0.241540 H -1.223594 -0.974057 -1.465446 C -3.358011 -0.399906 -1.501614 O -3.113551 0.832950 -1.471665 N -4.533897 -0.999854 -1.735612 H -4.783501 -1.892644 -1.347348 C -5.845563 -0.347858 -1.764240 H -6.533855 -0.948374 -2.371465 H -6.390951 -0.124132 -0.858618 H -5.872497 0.545980 -2.353410 NMA-30water-NPT-pos-1_08863 FINAL SINGLE POINT ENERGY -248.221175275005 Magnitude (Debye) : 4.22162 C -2.240699 -1.401298 -1.291560 H -2.217359 -2.233609 -1.976712 H -2.287550 -1.750622 -0.237450 H -1.228636 -0.982872 -1.470229 C -3.355056 -0.399543 -1.488871 O -3.122668 0.831261 -1.471663 N -4.535909 -1.000628 -1.729441 H -4.748635 -1.907815 -1.328552 C -5.843460 -0.352504 -1.768520 H -6.512190 -0.961353 -2.380191 H -6.388820 -0.126277 -0.871275 H -5.876967 0.525284 -2.372771 NMA-30water-NPT-pos-1_08864 FINAL SINGLE POINT ENERGY -248.223501611253 Magnitude (Debye) : 4.16595 C -2.250529 -1.397782 -1.285356 H -2.200932 -2.241635 -1.951112 H -2.284756 -1.731841 -0.239784 H -1.241597 -0.988264 -1.472217 C -3.351502 -0.398642 -1.476055 O -3.132383 0.828457 -1.471423 N -4.538736 -1.001212 -1.722783 H -4.704589 -1.925030 -1.311698 C -5.842031 -0.357137 -1.774312 H -6.490173 -0.981130 -2.386639 H -6.382551 -0.131457 -0.879532 H -5.874775 0.515041 -2.394332 NMA-30water-NPT-pos-1_08865 FINAL SINGLE POINT ENERGY -248.225807795779 Magnitude (Debye) : 4.09910 C -2.259377 -1.394096 -1.278868 H -2.193350 -2.253921 -1.927294 H -2.281879 -1.713787 -0.244685 H -1.260846 -0.988887 -1.471383 C -3.347836 -0.397289 -1.463448 O -3.142590 0.824748 -1.470906 N -4.542060 -1.001898 -1.715515 H -4.653612 -1.939969 -1.298700 C -5.841206 -0.361799 -1.781707 H -6.469381 -1.007771 -2.391041 H -6.373512 -0.138941 -0.882515 H -5.866016 0.513994 -2.416914 NMA-30water-NPT-pos-1_08866 FINAL SINGLE POINT ENERGY -248.227349770732 Magnitude (Debye) : 4.02521 C -2.267150 -1.390401 -1.272345 H -2.195574 -2.269453 -1.905295 H -2.279146 -1.697876 -0.247264 H -1.283266 -0.983380 -1.468247 C -3.344567 -0.395636 -1.451313 O -3.153153 0.820405 -1.470075 N -4.545454 -1.002896 -1.707547 H -4.598880 -1.949408 -1.291001 C -5.840929 -0.366435 -1.790790 H -6.450789 -1.040163 -2.393394 H -6.362618 -0.148017 -0.880604 H -5.851222 0.518487 -2.437994 NMA-30water-NPT-pos-1_08867 FINAL SINGLE POINT ENERGY -248.228048552368 Magnitude (Debye) : 3.95167 C -2.273853 -1.386942 -1.266023 H -2.207967 -2.286037 -1.884454 H -2.276639 -1.685233 -0.243161 H -1.305030 -0.970711 -1.463744 C -3.342189 -0.393893 -1.439880 O -3.163907 0.815749 -1.468891 N -4.548433 -1.004289 -1.698838 H -4.544194 -1.952013 -1.289248 C -5.841162 -0.370995 -1.801558 H -6.434728 -1.076107 -2.393420 H -6.350234 -0.158110 -0.875516 H -5.831363 0.524064 -2.454798 NMA-30water-NPT-pos-1_08868 FINAL SINGLE POINT ENERGY -248.228193302685 Magnitude (Debye) : 3.88791 C -2.279520 -1.383984 -1.259962 H -2.230199 -2.301041 -1.863925 H -2.274279 -1.676177 -0.230400 H -1.322808 -0.950632 -1.458923 C -3.341139 -0.392314 -1.429325 O -3.174680 0.811137 -1.467322 N -4.550523 -1.006022 -1.689411 H -4.493430 -1.948671 -1.293189 C -5.841856 -0.375515 -1.813861 H -6.421083 -1.112731 -2.390758 H -6.336413 -0.168766 -0.869895 H -5.807769 0.526892 -2.465296 NMA-30water-NPT-pos-1_08869 FINAL SINGLE POINT ENERGY -248.227868015738 Magnitude (Debye) : 3.84388 C -2.284135 -1.381737 -1.253971 H -2.261212 -2.312156 -1.843114 H -2.271880 -1.670031 -0.210311 H -1.335043 -0.924125 -1.454600 C -3.341777 -0.391180 -1.419770 O -3.185314 0.806936 -1.465347 N -4.551341 -1.007919 -1.679347 H -4.450003 -1.942366 -1.301782 C -5.842938 -0.380143 -1.827415 H -6.409596 -1.147066 -2.385267 H -6.321283 -0.179566 -0.866601 H -5.781982 0.524632 -2.468766 NMA-30water-NPT-pos-1_08870 FINAL SINGLE POINT ENERGY -248.226992542761 Magnitude (Debye) : 3.82877 C -2.287601 -1.380274 -1.247684 H -2.299322 -2.317957 -1.821933 H -2.269229 -1.665431 -0.186760 H -1.342500 -0.893580 -1.451149 C -3.344367 -0.390762 -1.411284 O -3.195690 0.803498 -1.462959 N -4.550667 -1.009739 -1.668782 H -4.416479 -1.937514 -1.313545 C -5.844304 -0.385126 -1.841836 H -6.400144 -1.176611 -2.377290 H -6.305365 -0.190035 -0.867973 H -5.755571 0.516823 -2.465997 NMA-30water-NPT-pos-1_08871 FINAL SINGLE POINT ENERGY -248.225726872713 Magnitude (Debye) : 3.84974 C -2.289789 -1.379489 -1.240692 H -2.342408 -2.318179 -1.800873 H -2.266131 -1.660897 -0.164367 H -1.347657 -0.862441 -1.448572 C -3.349064 -0.391282 -1.403890 O -3.205743 0.801117 -1.460167 N -4.548467 -1.011268 -1.657865 H -4.394469 -1.938599 -1.327121 C -5.845820 -0.390782 -1.856687 H -6.392880 -1.199762 -2.367780 H -6.289696 -0.199599 -0.875292 H -5.729932 0.504909 -2.459191 NMA-30water-NPT-pos-1_08872 FINAL SINGLE POINT ENERGY -248.224635490843 Magnitude (Debye) : 3.91029 C -2.290622 -1.379132 -1.232658 H -2.388159 -2.313661 -1.780890 H -2.262425 -1.655284 -0.146927 H -1.353391 -0.834443 -1.446744 C -3.355889 -0.392871 -1.397561 O -3.215456 0.800003 -1.456993 N -4.544876 -1.012438 -1.646723 H -4.384820 -1.948389 -1.341878 C -5.847324 -0.397445 -1.871529 H -6.388260 -1.216041 -2.358271 H -6.275740 -0.207584 -0.888491 H -5.706112 0.491849 -2.451579 NMA-30water-NPT-pos-1_08873 FINAL SINGLE POINT ENERGY -248.224110596699 Magnitude (Debye) : 4.00835 C -2.290138 -1.378874 -1.223382 H -2.434283 -2.305968 -1.763138 H -2.257963 -1.648002 -0.136531 H -1.361820 -0.812824 -1.445637 C -3.364707 -0.395536 -1.392226 O -3.224839 0.800247 -1.453460 N -4.540157 -1.013403 -1.635436 H -4.387843 -1.966619 -1.358156 C -5.848610 -0.405373 -1.885977 H -6.386952 -1.226115 -2.350722 H -6.265167 -0.213251 -0.906186 H -5.684761 0.481106 -2.446631 NMA-30water-NPT-pos-1_08874 FINAL SINGLE POINT ENERGY -248.224208090012 Magnitude (Debye) : 4.13612 C -2.288517 -1.378409 -1.212835 H -2.478622 -2.296768 -1.748590 H -2.252592 -1.639064 -0.133219 H -1.373649 -0.799748 -1.445463 C -3.375207 -0.399133 -1.387765 O -3.233922 0.801819 -1.449587 N -4.534690 -1.014527 -1.624052 H -4.403297 -1.990085 -1.376915 C -5.849418 -0.414640 -1.899767 H -6.389669 -1.231575 -2.347242 H -6.259549 -0.215876 -0.926071 H -5.666303 0.475115 -2.446982 NMA-30water-NPT-pos-1_08875 FINAL SINGLE POINT ENERGY -248.224355894208 Magnitude (Debye) : 4.28133 C -2.286085 -1.377526 -1.201183 H -2.519151 -2.287213 -1.737676 H -2.246134 -1.629050 -0.134945 H -1.387988 -0.795992 -1.446738 C -3.386896 -0.403374 -1.384011 O -3.242737 0.804573 -1.445385 N -4.528983 -1.016281 -1.612637 H -4.430120 -2.014054 -1.399070 C -5.849446 -0.425058 -1.912783 H -6.396890 -1.234420 -2.349717 H -6.260032 -0.214887 -0.945706 H -5.651233 0.473944 -2.453606 NMA-30water-NPT-pos-1_08876 FINAL SINGLE POINT ENERGY -248.223816113831 Magnitude (Debye) : 4.42908 C -2.283295 -1.376155 -1.188774 H -2.553930 -2.277672 -1.730107 H -2.238390 -1.618990 -0.137884 H -1.402467 -0.800879 -1.450290 C -3.399125 -0.407850 -1.380764 O -3.251319 0.808274 -1.440855 N -4.523672 -1.019123 -1.601302 H -4.466233 -2.033999 -1.424955 C -5.848403 -0.436226 -1.925016 H -6.408476 -1.236305 -2.359360 H -6.267005 -0.210065 -0.963498 H -5.640246 0.475199 -2.465779 NMA-30water-NPT-pos-1_08877 FINAL SINGLE POINT ENERGY -248.222472481024 Magnitude (Debye) : 4.56375 C -2.280679 -1.374352 -1.176058 H -2.581170 -2.267948 -1.724977 H -2.229151 -1.610117 -0.137310 H -1.413731 -0.812517 -1.457170 C -3.411131 -0.412073 -1.377801 O -3.259699 0.812632 -1.435993 N -4.519484 -1.023405 -1.590211 H -4.508670 -2.046909 -1.454129 C -5.846104 -0.447666 -1.936486 H -6.423330 -1.237867 -2.376348 H -6.279906 -0.201726 -0.979400 H -5.634034 0.475201 -2.481802 NMA-30water-NPT-pos-1_08878 FINAL SINGLE POINT ENERGY -248.220889860586 Magnitude (Debye) : 4.67122 C -2.278749 -1.372237 -1.163457 H -2.599438 -2.257789 -1.721048 H -2.218252 -1.603447 -0.129264 H -1.418418 -0.828475 -1.468378 C -3.422138 -0.415551 -1.374902 O -3.267914 0.817339 -1.430796 N -4.517155 -1.029319 -1.579565 H -4.553951 -2.051985 -1.485502 C -5.842552 -0.458964 -1.947195 H -6.439365 -1.238573 -2.399742 H -6.297300 -0.190777 -0.994872 H -5.632949 0.470507 -2.499876 NMA-30water-NPT-pos-1_08879 FINAL SINGLE POINT ENERGY -248.219883038456 Magnitude (Debye) : 4.74115 C -2.277860 -1.369916 -1.151220 H -2.607928 -2.247371 -1.717095 H -2.205664 -1.599333 -0.112462 H -1.414595 -0.846788 -1.484340 C -3.431468 -0.417853 -1.371880 O -3.276014 0.822100 -1.425264 N -4.517333 -1.036861 -1.569572 H -4.598575 -2.050787 -1.517618 C -5.837955 -0.469828 -1.957129 H -6.453886 -1.237189 -2.427763 H -6.317234 -0.178570 -1.012151 H -5.636768 0.458972 -2.518706 NMA-30water-NPT-pos-1_08880 FINAL SINGLE POINT ENERGY -248.219575801946 Magnitude (Debye) : 4.76890 C -2.278089 -1.367410 -1.139381 H -2.606657 -2.237537 -1.712171 H -2.191582 -1.597279 -0.089091 H -1.402911 -0.866718 -1.504357 C -3.438659 -0.418690 -1.368601 O -3.284066 0.826657 -1.419407 N -4.520464 -1.045831 -1.560409 H -4.639482 -2.046841 -1.549016 C -5.832683 -0.480090 -1.966292 H -6.464226 -1.232566 -2.458264 H -6.337705 -0.166613 -1.033283 H -5.644622 0.440213 -2.537795 NMA-30water-NPT-pos-1_08881 FINAL SINGLE POINT ENERGY -248.219630525643 Magnitude (Debye) : 4.75599 C -2.279226 -1.364647 -1.127843 H -2.596499 -2.229739 -1.705732 H -2.176458 -1.596182 -0.063777 H -1.386556 -0.888653 -1.526462 C -3.443537 -0.417953 -1.365004 O -3.292146 0.830795 -1.413242 N -4.526709 -1.055871 -1.552191 H -4.674323 -2.044620 -1.578532 C -5.827181 -0.489680 -1.974716 H -6.468337 -1.224285 -2.489206 H -6.357060 -0.156254 -1.059398 H -5.655055 0.415638 -2.557497 NMA-30water-NPT-pos-1_08882 FINAL SINGLE POINT ENERGY -248.219909671546 Magnitude (Debye) : 4.70815 C -2.280881 -1.361510 -1.116503 H -2.579042 -2.225700 -1.697576 H -2.160919 -1.594775 -0.041583 H -1.369971 -0.913249 -1.547879 C -3.446217 -0.415732 -1.361090 O -3.300318 0.834355 -1.406792 N -4.535921 -1.066567 -1.544951 H -4.701377 -2.047961 -1.605428 C -5.821872 -0.498599 -1.982464 H -6.465176 -1.213004 -2.519008 H -6.374269 -0.148429 -1.090357 H -5.666174 0.388086 -2.578866 NMA-30water-NPT-pos-1_08883 FINAL SINGLE POINT ENERGY -248.220569581655 Magnitude (Debye) : 4.63229 C -2.282635 -1.357914 -1.105336 H -2.556309 -2.226885 -1.687599 H -2.145631 -1.591978 -0.026354 H -1.357273 -0.940598 -1.565777 C -3.447046 -0.412290 -1.356909 O -3.308625 0.837224 -1.400077 N -4.547698 -1.077561 -1.538652 H -4.719283 -2.058515 -1.629284 C -5.817072 -0.506873 -1.989638 H -6.454869 -1.200498 -2.546766 H -6.389063 -0.143497 -1.124753 H -5.675887 0.361049 -2.603228 NMA-30water-NPT-pos-1_08884 FINAL SINGLE POINT ENERGY -248.221680829502 Magnitude (Debye) : 4.53477 C -2.284151 -1.353866 -1.094438 H -2.530461 -2.233943 -1.675491 H -2.131157 -1.587081 -0.019848 H -1.351171 -0.969843 -1.577928 C -3.446508 -0.408016 -1.352537 O -3.317076 0.839337 -1.393118 N -4.561459 -1.088628 -1.533208 H -4.726900 -2.075196 -1.649764 C -5.812944 -0.514487 -1.996403 H -6.438651 -1.189450 -2.572337 H -6.401934 -0.141190 -1.160179 H -5.682199 0.337526 -2.631464 NMA-30water-NPT-pos-1_08885 FINAL SINGLE POINT ENERGY -248.222928282362 Magnitude (Debye) : 4.42163 C -2.285235 -1.349484 -1.084026 H -2.503585 -2.246377 -1.660539 H -2.117834 -1.579795 -0.021447 H -1.352495 -0.999204 -1.583118 C -3.445135 -0.403365 -1.348059 O -3.325646 0.840668 -1.385930 N -4.576515 -1.099650 -1.528501 H -4.723449 -2.094925 -1.666503 C -5.809495 -0.521338 -2.003014 H -6.418539 -1.182960 -2.596215 H -6.413942 -0.140715 -1.193759 H -5.683497 0.318952 -2.663250 NMA-30water-NPT-pos-1_08886 FINAL SINGLE POINT ENERGY -248.223851162380 Magnitude (Debye) : 4.29961 C -2.285859 -1.344984 -1.074414 H -2.477624 -2.262633 -1.641721 H -2.105709 -1.570238 -0.028255 H -1.360115 -1.026219 -1.581366 C -3.443439 -0.398808 -1.343554 O -3.334283 0.841224 -1.378526 N -4.592124 -1.110554 -1.524389 H -4.708838 -2.114031 -1.679166 C -5.806639 -0.527245 -2.009812 H -6.396740 -1.183785 -2.619113 H -6.426305 -0.141052 -1.222914 H -5.678727 0.304864 -2.696770 NMA-30water-NPT-pos-1_08887 FINAL SINGLE POINT ENERGY -248.224316970453 Magnitude (Debye) : 4.17649 C -2.286159 -1.340629 -1.065938 H -2.454362 -2.280574 -1.618031 H -2.094539 -1.558839 -0.035636 H -1.371130 -1.048082 -1.573970 C -3.441882 -0.394786 -1.339091 O -3.342921 0.841037 -1.370921 N -4.607541 -1.121246 -1.520709 H -4.683872 -2.129479 -1.687623 C -5.804309 -0.532034 -2.017186 H -6.374966 -1.193498 -2.641361 H -6.439821 -0.141390 -1.246166 H -5.667475 0.293461 -2.729144 NMA-30water-NPT-pos-1_08888 FINAL SINGLE POINT ENERGY -248.224607484665 Magnitude (Debye) : 4.06049 C -2.286395 -1.336683 -1.058859 H -2.435363 -2.298080 -1.588862 H -2.083948 -1.546081 -0.038467 H -1.381460 -1.062074 -1.563278 C -3.440868 -0.391684 -1.334728 O -3.351499 0.840160 -1.363134 N -4.622079 -1.131578 -1.517281 H -4.650223 -2.139584 -1.692086 C -5.802550 -0.535629 -2.025502 H -6.354021 -1.211926 -2.662412 H -6.454415 -0.141495 -1.263625 H -5.649945 0.282595 -2.757313 NMA-30water-NPT-pos-1_08889 FINAL SINGLE POINT ENERGY -248.225386008714 Magnitude (Debye) : 3.95888 C -2.286847 -1.333373 -1.053239 H -2.421851 -2.313516 -1.554247 H -2.073728 -1.532106 -0.033063 H -1.387026 -1.066081 -1.552028 C -3.440742 -0.389811 -1.330515 O -3.359975 0.838657 -1.355197 N -4.635156 -1.141347 -1.513919 H -4.610202 -2.144211 -1.693154 C -5.801527 -0.538111 -2.035048 H -6.333884 -1.237180 -2.680856 H -6.469090 -0.141778 -1.276859 H -5.626861 0.270584 -2.778861 NMA-30water-NPT-pos-1_08890 FINAL SINGLE POINT ENERGY -248.226855007762 Magnitude (Debye) : 3.87668 C -2.287668 -1.330848 -1.048887 H -2.414561 -2.325982 -1.514922 H -2.064164 -1.516420 -0.018865 H -1.385435 -1.059147 -1.542309 C -3.441793 -0.389386 -1.326486 O -3.368331 0.836591 -1.347152 N -4.646322 -1.150312 -1.510444 H -4.566423 -2.144522 -1.691758 C -5.801449 -0.539722 -2.045994 H -6.314187 -1.266249 -2.694939 H -6.482323 -0.143027 -1.288235 H -5.599302 0.256685 -2.792550 NMA-30water-NPT-pos-1_08891 FINAL SINGLE POINT ENERGY -248.228467581816 Magnitude (Debye) : 3.81616 C -2.288767 -1.329127 -1.045420 H -2.413658 -2.335381 -1.472238 H -2.056078 -1.497991 0.001389 H -1.377312 -1.041838 -1.534713 C -3.444244 -0.390532 -1.322658 O -3.376559 0.834018 -1.339049 N -4.655262 -1.158230 -1.506700 H -4.521493 -2.142351 -1.689019 C -5.802465 -0.540834 -2.058358 H -6.294705 -1.295806 -2.703244 H -6.492643 -0.146001 -1.300107 H -5.568483 0.241256 -2.798534 NMA-30water-NPT-pos-1_08892 FINAL SINGLE POINT ENERGY -248.229471501918 Magnitude (Debye) : 3.77739 C -2.289837 -1.328063 -1.042388 H -2.418728 -2.342334 -1.427967 H -2.050536 -1.475684 0.023129 H -1.366158 -1.016188 -1.528369 C -3.448237 -0.393282 -1.319027 O -3.384654 0.830970 -1.330935 N -4.661772 -1.164909 -1.502558 H -4.477857 -2.139350 -1.686042 C -5.804582 -0.541902 -2.072004 H -6.275636 -1.322933 -2.705212 H -6.499115 -0.151089 -1.314196 H -5.535541 0.225679 -2.798312 NMA-30water-NPT-pos-1_08893 FINAL SINGLE POINT ENERGY -248.229644640019 Magnitude (Debye) : 3.75926 C -2.290500 -1.327364 -1.039384 H -2.428850 -2.347932 -1.384023 H -2.048469 -1.448702 0.041827 H -1.356798 -0.985218 -1.521754 C -3.453826 -0.397580 -1.315566 O -3.392599 0.827454 -1.322857 N -4.665730 -1.170249 -1.497934 H -4.437805 -2.136368 -1.683742 C -5.807628 -0.543399 -2.086663 H -6.257659 -1.345636 -2.701392 H -6.501614 -0.158134 -1.331232 H -5.501400 0.212003 -2.794361 NMA-30water-NPT-pos-1_08894 FINAL SINGLE POINT ENERGY -248.229357983814 Magnitude (Debye) : 3.76011 C -2.290464 -1.326658 -1.036091 H -2.442716 -2.353294 -1.342139 H -2.050401 -1.416798 0.054284 H -1.353571 -0.952270 -1.513602 C -3.460975 -0.403301 -1.312232 O -3.400366 0.823448 -1.314851 N -4.667087 -1.174240 -1.492792 H -4.403461 -2.133373 -1.682745 C -5.811248 -0.545727 -2.101997 H -6.241862 -1.363153 -2.693446 H -6.500890 -0.166395 -1.350856 H -5.466818 0.202251 -2.789417 NMA-30water-NPT-pos-1_08895 FINAL SINGLE POINT ENERGY -248.229127624274 Magnitude (Debye) : 3.77810 C -2.289623 -1.325597 -1.032313 H -2.458734 -2.359026 -1.303608 H -2.056357 -1.380281 0.059206 H -1.359157 -0.920401 -1.503430 C -3.469566 -0.410258 -1.308968 O -3.407918 0.818905 -1.306945 N -4.665862 -1.176936 -1.487145 H -4.376681 -2.129911 -1.683399 C -5.814927 -0.549116 -2.117670 H -6.229577 -1.376057 -2.683954 H -6.498428 -0.174655 -1.371763 H -5.432668 0.197539 -2.785578 NMA-30water-NPT-pos-1_08896 FINAL SINGLE POINT ENERGY -248.229013002838 Magnitude (Debye) : 3.81188 C -2.288091 -1.323937 -1.027971 H -2.475124 -2.364865 -1.269181 H -2.065867 -1.339912 0.057341 H -1.374078 -0.891942 -1.491735 C -3.479399 -0.418215 -1.305720 O -3.415222 0.813769 -1.299161 N -4.662185 -1.178415 -1.481062 H -4.358830 -2.125714 -1.685834 C -5.818044 -0.553576 -2.133411 H -6.222137 -1.386037 -2.676004 H -6.496076 -0.181481 -1.392135 H -5.400282 0.197468 -2.783713 NMA-30water-NPT-pos-1_08897 FINAL SINGLE POINT ENERGY -248.228730996360 Magnitude (Debye) : 3.86132 C -2.286208 -1.321584 -1.023095 H -2.490035 -2.369754 -1.239122 H -2.078053 -1.296731 0.051299 H -1.396640 -0.868188 -1.479993 C -3.490206 -0.426897 -1.302435 O -3.422261 0.807980 -1.291523 N -4.656335 -1.178767 -1.474664 H -4.350580 -2.121124 -1.690034 C -5.819989 -0.558921 -2.149008 H -6.220530 -1.395221 -2.672530 H -6.495443 -0.185622 -1.410354 H -5.371532 0.200234 -2.783559 NMA-30water-NPT-pos-1_08898 FINAL SINGLE POINT ENERGY -248.228031342152 Magnitude (Debye) : 3.92697 C -2.284497 -1.318587 -1.017776 H -2.501719 -2.372314 -1.213346 H -2.091785 -1.251852 0.044972 H -1.423208 -0.849249 -1.470525 C -3.501651 -0.436002 -1.299074 O -3.429051 0.801494 -1.284056 N -4.648770 -1.178098 -1.468132 H -4.351847 -2.117154 -1.695862 C -5.820309 -0.564889 -2.164269 H -6.224987 -1.405128 -2.675522 H -6.497279 -0.186444 -1.425749 H -5.348483 0.203388 -2.784380 NMA-30water-NPT-pos-1_08899 FINAL SINGLE POINT ENERGY -248.226848655793 Magnitude (Debye) : 4.00797 C -2.283567 -1.315088 -1.012095 H -2.508725 -2.371464 -1.191551 H -2.105909 -1.206315 0.042358 H -1.448951 -0.834182 -1.466123 C -3.513321 -0.445201 -1.295601 O -3.435633 0.794292 -1.276793 N -4.640116 -1.176569 -1.461699 H -4.361892 -2.115159 -1.703033 C -5.818821 -0.571265 -2.178993 H -6.234674 -1.415745 -2.685471 H -6.501162 -0.184173 -1.438966 H -5.332850 0.204732 -2.785651 NMA-30water-NPT-pos-1_08900 FINAL SINGLE POINT ENERGY -248.225489370789 Magnitude (Debye) : 4.10014 C -2.283957 -1.311219 -1.006046 H -2.510078 -2.366916 -1.173313 H -2.119472 -1.161093 0.045981 H -1.469302 -0.821622 -1.469277 C -3.524715 -0.454149 -1.291981 O -3.442064 0.786388 -1.269769 N -4.631133 -1.174427 -1.455647 H -4.379558 -2.116238 -1.711017 C -5.815616 -0.577959 -2.192958 H -6.247721 -1.425405 -2.701369 H -6.505718 -0.179796 -1.451684 H -5.325523 0.202944 -2.787447 NMA-30water-NPT-pos-1_08901 FINAL SINGLE POINT ENERGY -248.224014814295 Magnitude (Debye) : 4.19530 C -2.285946 -1.306969 -0.999520 H -2.505380 -2.359423 -1.158137 H -2.131815 -1.117257 0.055740 H -1.481791 -0.810837 -1.481127 C -3.535243 -0.462499 -1.288171 O -3.448399 0.777838 -1.263019 N -4.622653 -1.172048 -1.450292 H -4.403493 -2.120612 -1.718937 C -5.810977 -0.584986 -2.205932 H -6.261636 -1.431580 -2.721266 H -6.509221 -0.174691 -1.465878 H -5.326324 0.197856 -2.790535 NMA-30water-NPT-pos-1_08902 FINAL SINGLE POINT ENERGY -248.222270397344 Magnitude (Debye) : 4.28182 C -2.289464 -1.302110 -0.992376 H -2.494803 -2.350696 -1.145502 H -2.142475 -1.076111 0.069054 H -1.487107 -0.802472 -1.500714 C -3.544261 -0.469930 -1.284117 O -3.454676 0.768747 -1.256572 N -4.615510 -1.169921 -1.445963 H -4.432236 -2.127392 -1.725546 C -5.805259 -0.592415 -2.217687 H -6.273896 -1.432018 -2.743004 H -6.510227 -0.170191 -1.483056 H -5.334025 0.190413 -2.796235 NMA-30water-NPT-pos-1_08903 FINAL SINGLE POINT ENERGY -248.220373103956 Magnitude (Debye) : 4.34660 C -2.294156 -1.296265 -0.984526 H -2.478966 -2.342933 -1.134853 H -2.151021 -1.039103 0.082187 H -1.488461 -0.798272 -1.525212 C -3.551143 -0.476196 -1.279765 O -3.460906 0.759273 -1.250444 N -4.610469 -1.168578 -1.442975 H -4.464168 -2.134925 -1.729392 C -5.798772 -0.600297 -2.228022 H -6.282474 -1.425624 -2.764807 H -6.508016 -0.167244 -1.503774 H -5.346604 0.182329 -2.806103 NMA-30water-NPT-pos-1_08904 FINAL SINGLE POINT ENERGY -248.219132897369 Magnitude (Debye) : 4.37725 C -2.299548 -1.289086 -0.975985 H -2.458746 -2.337991 -1.125553 H -2.156947 -1.007536 0.091763 H -1.489871 -0.800056 -1.550935 C -3.555389 -0.481175 -1.275071 O -3.467074 0.749629 -1.244642 N -4.608145 -1.168487 -1.441588 H -4.497458 -2.141573 -1.729115 C -5.791711 -0.608604 -2.236802 H -6.286208 -1.412886 -2.785639 H -6.502797 -0.166224 -1.527470 H -5.361758 0.175409 -2.821404 NMA-30water-NPT-pos-1_08905 FINAL SINGLE POINT ENERGY -248.219353294645 Magnitude (Debye) : 4.36666 C -2.305187 -1.280443 -0.966868 H -2.435121 -2.336510 -1.116814 H -2.159650 -0.982274 0.095789 H -1.494653 -0.808814 -1.574421 C -3.556748 -0.484935 -1.270025 O -3.473153 0.740078 -1.239167 N -4.608929 -1.169943 -1.441972 H -4.530142 -2.146476 -1.723763 C -5.784115 -0.617165 -2.243999 H -6.284956 -1.395891 -2.805343 H -6.495695 -0.166882 -1.552578 H -5.377480 0.170705 -2.842480 NMA-30water-NPT-pos-1_08906 FINAL SINGLE POINT ENERGY -248.220931948550 Magnitude (Debye) : 4.31547 C -2.310714 -1.270511 -0.957380 H -2.409155 -2.337513 -1.107674 H -2.158445 -0.963535 0.094101 H -1.504645 -0.824321 -1.593149 C -3.555301 -0.487741 -1.264665 O -3.479116 0.730920 -1.234016 N -4.612938 -1.173003 -1.444184 H -4.560334 -2.150035 -1.712981 C -5.775896 -0.625651 -2.249728 H -6.279541 -1.377952 -2.824555 H -6.488505 -0.168461 -1.576912 H -5.392427 0.167939 -2.868313 NMA-30water-NPT-pos-1_08907 FINAL SINGLE POINT ENERGY -248.223108540706 Magnitude (Debye) : 4.23313 C -2.315884 -1.259758 -0.947785 H -2.382098 -2.338802 -1.097077 H -2.152594 -0.950796 0.088389 H -1.519986 -0.845159 -1.605919 C -3.551474 -0.490028 -1.259086 O -3.484959 0.722465 -1.229196 N -4.620016 -1.177496 -1.448171 H -4.586471 -2.153915 -1.697020 C -5.766947 -0.633630 -2.254237 H -6.271379 -1.362796 -2.844314 H -6.483191 -0.170013 -1.598273 H -5.405871 0.165622 -2.896587 NMA-30water-NPT-pos-1_08908 FINAL SINGLE POINT ENERGY -248.225052130612 Magnitude (Debye) : 4.13602 C -2.320551 -1.248848 -0.938349 H -2.355469 -2.337909 -1.084032 H -2.141358 -0.942841 0.081809 H -1.539168 -0.868942 -1.613007 C -3.545979 -0.492307 -1.253428 O -3.490700 0.715003 -1.224727 N -4.629775 -1.183092 -1.453782 H -4.607500 -2.160500 -1.676550 C -5.757285 -0.640680 -2.257864 H -6.261843 -1.353459 -2.865349 H -6.481213 -0.170866 -1.615160 H -5.417359 0.161796 -2.924275 NMA-30water-NPT-pos-1_08909 FINAL SINGLE POINT ENERGY -248.226363990279 Magnitude (Debye) : 4.04272 C -2.324651 -1.238499 -0.929267 H -2.331000 -2.333075 -1.067762 H -2.124105 -0.938011 0.078075 H -1.559337 -0.892682 -1.616099 C -3.539697 -0.495059 -1.247847 O -3.496380 0.708764 -1.220636 N -4.641655 -1.189435 -1.460796 H -4.622968 -2.171791 -1.652348 C -5.747162 -0.646508 -2.260996 H -6.251625 -1.351328 -2.887334 H -6.482951 -0.171029 -1.627267 H -5.426381 0.154881 -2.948399 NMA-30water-NPT-pos-1_08910 FINAL SINGLE POINT ENERGY -248.226985706294 Magnitude (Debye) : 3.96852 C -2.328142 -1.229341 -0.920567 H -2.310443 -2.323864 -1.047818 H -2.100539 -0.934642 0.080007 H -1.576937 -0.913306 -1.617849 C -3.533554 -0.498624 -1.242494 O -3.502044 0.703885 -1.216955 N -4.654977 -1.196274 -1.468950 H -4.632991 -2.188180 -1.625051 C -5.737068 -0.651000 -2.264020 H -6.240539 -1.355909 -2.908647 H -6.487584 -0.171276 -1.635497 H -5.432206 0.144265 -2.966683 NMA-30water-NPT-pos-1_08911 FINAL SINGLE POINT ENERGY -248.226976190427 Magnitude (Debye) : 3.92122 C -2.330919 -1.221795 -0.912070 H -2.295321 -2.311344 -1.024119 H -2.071022 -0.931513 0.088128 H -1.588831 -0.928301 -1.620921 C -3.528414 -0.503145 -1.237485 O -3.507731 0.700386 -1.213717 N -4.668989 -1.203534 -1.477938 H -4.638185 -2.207883 -1.595183 C -5.727629 -0.654217 -2.267276 H -6.227883 -1.365386 -2.926871 H -6.493496 -0.172827 -1.641486 H -5.433869 0.130529 -2.977962 NMA-30water-NPT-pos-1_08912 FINAL SINGLE POINT ENERGY -248.226389231596 Magnitude (Debye) : 3.89986 C -2.332727 -1.216002 -0.903460 H -2.286692 -2.297882 -0.996938 H -2.036790 -0.928006 0.100277 H -1.593568 -0.936297 -1.626742 C -3.525004 -0.508549 -1.232897 O -3.513458 0.698164 -1.210944 N -4.682891 -1.211285 -1.487405 H -4.639570 -2.227522 -1.563402 C -5.719464 -0.656351 -2.271003 H -6.213030 -1.377505 -2.939670 H -6.498927 -0.176857 -1.646975 H -5.430255 0.115406 -2.982363 NMA-30water-NPT-pos-1_08913 FINAL SINGLE POINT ENERGY -248.225422386304 Magnitude (Debye) : 3.89686 C -2.333153 -1.211859 -0.894444 H -2.285010 -2.286558 -0.966844 H -1.999852 -0.923918 0.112622 H -1.592033 -0.937311 -1.634756 C -3.523871 -0.514598 -1.228761 O -3.519219 0.697017 -1.208650 N -4.695873 -1.219646 -1.496946 H -4.638456 -2.243498 -1.530687 C -5.713074 -0.657677 -2.275320 H -6.195867 -1.390287 -2.945560 H -6.502555 -0.184078 -1.653303 H -5.420249 0.101474 -2.981201 NMA-30water-NPT-pos-1_08914 FINAL SINGLE POINT ENERGY -248.224662348598 Magnitude (Debye) : 3.90225 C -2.331739 -1.209120 -0.884862 H -2.290123 -2.280249 -0.934590 H -1.962601 -0.919160 0.121252 H -1.586944 -0.932546 -1.642776 C -3.525366 -0.520951 -1.225069 O -3.524998 0.696673 -1.206846 N -4.707173 -1.228683 -1.506133 H -4.636273 -2.253318 -1.498309 C -5.708773 -0.658488 -2.280232 H -6.176981 -1.402434 -2.944341 H -6.503844 -0.194513 -1.661149 H -5.402960 0.091546 -2.976496 NMA-30water-NPT-pos-1_08915 FINAL SINGLE POINT ENERGY -248.224766385806 Magnitude (Debye) : 3.90770 C -2.328135 -1.207532 -0.874716 H -2.301381 -2.280546 -0.901004 H -1.927327 -0.913565 0.123431 H -1.581633 -0.923948 -1.648089 C -3.529638 -0.527251 -1.221774 O -3.530782 0.696829 -1.205537 N -4.716133 -1.238336 -1.514562 H -4.634384 -2.256424 -1.467619 C -5.706656 -0.659028 -2.285692 H -6.157633 -1.413481 -2.937221 H -6.503161 -0.207451 -1.670464 H -5.378066 0.087745 -2.970111 NMA-30water-NPT-pos-1_08916 FINAL SINGLE POINT ENERGY -248.225773230961 Magnitude (Debye) : 3.90905 C -2.322237 -1.206948 -0.864142 H -2.317769 -2.286998 -0.866918 H -1.895834 -0.906803 0.118233 H -1.578928 -0.913743 -1.648538 C -3.536649 -0.533183 -1.218795 O -3.536580 0.697182 -1.204735 N -4.722275 -1.248395 -1.521902 H -4.633911 -2.254445 -1.439764 C -5.706592 -0.659421 -2.291663 H -6.139579 -1.423769 -2.926641 H -6.501689 -0.221554 -1.680556 H -5.346215 0.090567 -2.962843 NMA-30water-NPT-pos-1_08917 FINAL SINGLE POINT ENERGY -248.226986268000 Magnitude (Debye) : 3.90732 C -2.314247 -1.207359 -0.853366 H -2.337971 -2.297185 -0.833156 H -1.869177 -0.898367 0.106690 H -1.580502 -0.904076 -1.643185 C -3.546194 -0.538513 -1.216020 O -3.542434 0.697457 -1.204456 N -4.725335 -1.258509 -1.527942 H -4.635637 -2.250867 -1.415449 C -5.708246 -0.659655 -2.298155 H -6.124740 -1.434161 -2.915818 H -6.501122 -0.235118 -1.690306 H -5.309270 0.098521 -2.954072 NMA-30water-NPT-pos-1_08918 FINAL SINGLE POINT ENERGY -248.227695308869 Magnitude (Debye) : 3.90762 C -2.304668 -1.208852 -0.842660 H -2.360385 -2.307616 -0.800524 H -1.847550 -0.887552 0.091632 H -1.586635 -0.896735 -1.632579 C -3.557920 -0.543100 -1.213313 O -3.548409 0.697424 -1.204723 N -4.725272 -1.268262 -1.532602 H -4.639996 -2.249973 -1.394854 C -5.711153 -0.659646 -2.305189 H -6.114731 -1.445474 -2.907967 H -6.503129 -0.246472 -1.698552 H -5.270151 0.108691 -2.942294 NMA-30water-NPT-pos-1_08919 FINAL SINGLE POINT ENERGY -248.227764232548 Magnitude (Debye) : 3.91700 C -2.294243 -1.211537 -0.832279 H -2.383195 -2.314918 -0.769745 H -1.830374 -0.873502 0.077125 H -1.596232 -0.892956 -1.618768 C -3.571347 -0.546886 -1.210519 O -3.554581 0.696906 -1.205556 N -4.722240 -1.277296 -1.535919 H -4.647170 -2.255080 -1.377824 C -5.714823 -0.659343 -2.312746 H -6.110388 -1.457717 -2.905436 H -6.508690 -0.254435 -1.704552 H -5.232276 0.117849 -2.926083 NMA-30water-NPT-pos-1_08920 FINAL SINGLE POINT ENERGY -248.227279448618 Magnitude (Debye) : 3.94087 C -2.283834 -1.215475 -0.822387 H -2.404536 -2.316789 -0.741358 H -1.816709 -0.855417 0.067363 H -1.607086 -0.893336 -1.605031 C -3.585900 -0.549879 -1.207477 O -3.561022 0.695785 -1.206972 N -4.716541 -1.285441 -1.538003 H -4.657190 -2.266852 -1.364232 C -5.718856 -0.658811 -2.320715 H -6.111509 -1.469592 -2.909143 H -6.517589 -0.258644 -1.708361 H -5.198860 0.123492 -2.904896 NMA-30water-NPT-pos-1_08921 FINAL SINGLE POINT ENERGY -248.226360032291 Magnitude (Debye) : 3.98072 C -2.274255 -1.220588 -0.812979 H -2.422720 -2.312537 -0.715614 H -1.805948 -0.832995 0.065124 H -1.616475 -0.897927 -1.595170 C -3.600931 -0.552140 -1.204025 O -3.567783 0.694003 -1.208973 N -4.708594 -1.292763 -1.538999 H -4.669887 -2.282919 -1.354236 C -5.722982 -0.658242 -2.328868 H -6.116966 -1.478685 -2.918633 H -6.528389 -0.259583 -1.710843 H -5.172333 0.124456 -2.879407 NMA-30water-NPT-pos-1_08922 FINAL SINGLE POINT ENERGY -248.224986035049 Magnitude (Debye) : 4.03317 C -2.266105 -1.226586 -0.803881 H -2.436463 -2.303283 -0.692396 H -1.798387 -0.806915 0.070571 H -1.622129 -0.906579 -1.592297 C -3.615753 -0.553762 -1.200015 O -3.574890 0.691563 -1.211546 N -4.698906 -1.299481 -1.539079 H -4.684733 -2.299166 -1.348178 C -5.727045 -0.657911 -2.336873 H -6.125111 -1.482259 -2.932623 H -6.538910 -0.258321 -1.713316 H -5.153965 0.121139 -2.851479 NMA-30water-NPT-pos-1_08923 FINAL SINGLE POINT ENERGY -248.223114504600 Magnitude (Debye) : 4.09000 C -2.259670 -1.232932 -0.794867 H -2.445060 -2.291833 -0.671198 H -1.795168 -0.778954 0.081287 H -1.623220 -0.919390 -1.597518 C -3.629667 -0.554865 -1.195316 O -3.582349 0.688523 -1.214658 N -4.688055 -1.305852 -1.538442 H -4.700763 -2.311631 -1.346269 C -5.730962 -0.658118 -2.344332 H -6.134236 -1.478185 -2.949654 H -6.546956 -0.256121 -1.717016 H -5.143722 0.115401 -2.823863 NMA-30water-NPT-pos-1_08924 FINAL SINGLE POINT ENERGY -248.220943805530 Magnitude (Debye) : 4.14069 C -2.254953 -1.238910 -0.785809 H -2.448428 -2.282122 -0.651186 H -1.797624 -0.751559 0.093493 H -1.620739 -0.936900 -1.609346 C -3.642008 -0.555588 -1.189830 O -3.590155 0.684988 -1.218269 N -4.676663 -1.312074 -1.537326 H -4.716702 -2.317941 -1.348335 C -5.734678 -0.659132 -2.350831 H -6.142947 -1.465592 -2.968608 H -6.550961 -0.254107 -1.722653 H -5.140406 0.110156 -2.799717 NMA-30water-NPT-pos-1_08925 FINAL SINGLE POINT ENERGY -248.219087015213 Magnitude (Debye) : 4.17521 C -2.251810 -1.243807 -0.776746 H -2.446950 -2.278022 -0.631373 H -1.806568 -0.727153 0.103525 H -1.616947 -0.959826 -1.624332 C -3.652191 -0.556088 -1.183492 O -3.598306 0.681102 -1.222331 N -4.665363 -1.318228 -1.536008 H -4.731230 -2.317983 -1.353735 C -5.738124 -0.661131 -2.356014 H -6.150404 -1.445131 -2.988995 H -6.550389 -0.253041 -1.730163 H -5.142181 0.108547 -2.781926 NMA-30water-NPT-pos-1_08926 FINAL SINGLE POINT ENERGY -248.218222513892 Magnitude (Debye) : 4.18714 C -2.250110 -1.247144 -0.767839 H -2.441154 -2.281711 -0.610895 H -1.821892 -0.707542 0.108875 H -1.614380 -0.988571 -1.638401 C -3.659755 -0.556548 -1.176286 O -3.606811 0.677033 -1.226795 N -4.654755 -1.324263 -1.534791 H -4.743252 -2.313930 -1.361434 C -5.741153 -0.664140 -2.359643 H -6.156381 -1.418846 -3.011032 H -6.545856 -0.253227 -1.738653 H -5.147431 0.112807 -2.772365 NMA-30water-NPT-pos-1_08927 FINAL SINGLE POINT ENERGY -248.218506199158 Magnitude (Debye) : 4.17548 C -2.249829 -1.248831 -0.759299 H -2.431441 -2.292486 -0.589276 H -1.842477 -0.693518 0.108693 H -1.615017 -1.022887 -1.648062 C -3.664396 -0.557169 -1.168244 O -3.615683 0.672957 -1.231614 N -4.645355 -1.330009 -1.533984 H -4.752070 -2.309625 -1.370191 C -5.743499 -0.667999 -2.361639 H -6.161138 -1.389649 -3.035439 H -6.538983 -0.254523 -1.746547 H -5.155518 0.123263 -2.771389 NMA-30water-NPT-pos-1_08928 FINAL SINGLE POINT ENERGY -248.219546984937 Magnitude (Debye) : 4.14553 C -2.251076 -1.249166 -0.751325 H -2.418126 -2.306965 -0.566500 H -1.866280 -0.684659 0.103922 H -1.619856 -1.061793 -1.651142 C -3.665981 -0.558169 -1.159455 O -3.624927 0.669038 -1.236736 N -4.637555 -1.335249 -1.533857 H -4.757368 -2.309207 -1.378871 C -5.744800 -0.672405 -2.362081 H -6.165070 -1.360475 -3.062891 H -6.531943 -0.256516 -1.751931 H -5.166898 0.138162 -2.777808 NMA-30water-NPT-pos-1_08929 FINAL SINGLE POINT ENERGY -248.220877529404 Magnitude (Debye) : 4.10567 C -2.254045 -1.248700 -0.744079 H -2.401724 -2.320548 -0.542850 H -1.890574 -0.679348 0.097096 H -1.628782 -1.103691 -1.647099 C -3.664548 -0.559757 -1.150063 O -3.634519 0.665412 -1.242101 N -4.631599 -1.339838 -1.534606 H -4.758973 -2.315204 -1.386765 C -5.744718 -0.677020 -2.361188 H -6.168261 -1.333407 -3.093241 H -6.526770 -0.258839 -1.753109 H -5.182519 0.154436 -2.789355 NMA-30water-NPT-pos-1_08930 FINAL SINGLE POINT ENERGY -248.222190546785 Magnitude (Debye) : 4.06355 C -2.258945 -1.248053 -0.737644 H -2.383191 -2.329083 -0.518646 H -1.912359 -0.675129 0.091671 H -1.640625 -1.146588 -1.637055 C -3.660293 -0.562107 -1.140270 O -3.644401 0.662161 -1.247635 N -4.627586 -1.343788 -1.536324 H -4.756604 -2.327193 -1.393767 C -5.743065 -0.681564 -2.359255 H -6.170204 -1.309260 -3.124948 H -6.524602 -0.261560 -1.749188 H -5.203014 0.168866 -2.803327 NMA-30water-NPT-pos-1_08931 FINAL SINGLE POINT ENERGY -248.223347966407 Magnitude (Debye) : 4.02427 C -2.265927 -1.247727 -0.731962 H -2.363967 -2.329982 -0.494029 H -1.928978 -0.669550 0.090740 H -1.653382 -1.188376 -1.623534 C -3.653551 -0.565332 -1.130331 O -3.654473 0.659303 -1.253249 N -4.625472 -1.347255 -1.538999 H -4.749854 -2.342093 -1.400272 C -5.739863 -0.685843 -2.356585 H -6.169911 -1.287891 -3.155173 H -6.525258 -0.265401 -1.740418 H -5.228171 0.179041 -2.817146 NMA-30water-NPT-pos-1_08932 FINAL SINGLE POINT ENERGY -248.224331719583 Magnitude (Debye) : 3.99107 C -2.274999 -1.247963 -0.726779 H -2.345838 -2.322691 -0.468829 H -1.938753 -0.661239 0.095502 H -1.664687 -1.227110 -1.609774 C -3.644779 -0.569460 -1.120546 O -3.664599 0.656786 -1.258833 N -4.625061 -1.350432 -1.542537 H -4.738447 -2.355812 -1.406890 C -5.735319 -0.689736 -2.353413 H -6.166334 -1.268939 -3.180540 H -6.527397 -0.271625 -1.728063 H -5.256788 0.183914 -2.828752 NMA-30water-NPT-pos-1_08933 FINAL SINGLE POINT ENERGY -248.225063630190 Magnitude (Debye) : 3.96611 C -2.285965 -1.248687 -0.721679 H -2.330714 -2.308709 -0.442526 H -1.941313 -0.650523 0.104502 H -1.672563 -1.261222 -1.598613 C -3.634542 -0.574425 -1.111255 O -3.674624 0.654495 -1.264264 N -4.626035 -1.353446 -1.546785 H -4.722516 -2.365004 -1.414200 C -5.729753 -0.693192 -2.349866 H -6.158811 -1.252462 -3.198102 H -6.529156 -0.281642 -1.713901 H -5.286806 0.184001 -2.836837 NMA-30water-NPT-pos-1_08934 FINAL SINGLE POINT ENERGY -248.225248318275 Magnitude (Debye) : 3.95009 C -2.298415 -1.249581 -0.716246 H -2.320376 -2.291195 -0.414319 H -1.937405 -0.639064 0.114293 H -1.676218 -1.289600 -1.591344 C -3.623502 -0.580066 -1.102827 O -3.684403 0.652268 -1.269417 N -4.627992 -1.356313 -1.551566 H -4.702714 -2.368153 -1.422627 C -5.723531 -0.696229 -2.345967 H -6.147347 -1.239223 -3.206093 H -6.528890 -0.296574 -1.699647 H -5.315641 0.181251 -2.840917 NMA-30water-NPT-pos-1_08935 FINAL SINGLE POINT ENERGY -248.224794269923 Magnitude (Debye) : 3.94256 C -2.311757 -1.250248 -0.710203 H -2.316242 -2.274104 -0.383324 H -1.928425 -0.628900 0.120940 H -1.676424 -1.311556 -1.587242 C -3.612401 -0.586134 -1.095641 O -3.693814 0.649920 -1.274170 N -4.630495 -1.358927 -1.556693 H -4.680140 -2.365936 -1.432406 C -5.717003 -0.698927 -2.341655 H -6.132677 -1.230672 -3.204316 H -6.525706 -0.316954 -1.686536 H -5.340642 0.178553 -2.841193 NMA-30water-NPT-pos-1_08936 FINAL SINGLE POINT ENERGY -248.223965823322 Magnitude (Debye) : 3.94203 C -2.325299 -1.250400 -0.703451 H -2.319227 -2.260850 -0.348954 H -1.915944 -0.621596 0.121323 H -1.675178 -1.326825 -1.584092 C -3.602021 -0.592308 -1.090062 O -3.702756 0.647266 -1.278416 N -4.633111 -1.361098 -1.561984 H -4.656130 -2.360941 -1.443623 C -5.710446 -0.701380 -2.336826 H -6.116121 -1.228686 -3.194169 H -6.519686 -0.342605 -1.675091 H -5.359622 0.178850 -2.838169 NMA-30water-NPT-pos-1_08937 FINAL SINGLE POINT ENERGY -248.223394403916 Magnitude (Debye) : 3.94683 C -2.338347 -1.249987 -0.695990 H -2.329743 -2.252977 -0.311376 H -1.901383 -0.617807 0.113830 H -1.674913 -1.335636 -1.579282 C -3.593142 -0.598214 -1.086415 O -3.711144 0.644142 -1.282068 N -4.635428 -1.362617 -1.567259 H -4.632002 -2.356728 -1.456312 C -5.704019 -0.703637 -2.331396 H -6.099289 -1.235154 -3.178283 H -6.511871 -0.372667 -1.665094 H -5.371347 0.184035 -2.832153 NMA-30water-NPT-pos-1_08938 FINAL SINGLE POINT ENERGY -248.223541343706 Magnitude (Debye) : 3.95484 C -2.350293 -1.249227 -0.687832 H -2.347763 -2.249631 -0.271772 H -1.885800 -0.617187 0.098543 H -1.677719 -1.338773 -1.570791 C -3.586475 -0.603466 -1.084960 O -3.718898 0.640425 -1.285058 N -4.637070 -1.363361 -1.572333 H -4.608877 -2.356281 -1.470610 C -5.697770 -0.705670 -2.325372 H -6.083637 -1.251382 -3.159723 H -6.504028 -0.405763 -1.655710 H -5.375768 0.194153 -2.822910 NMA-30water-NPT-pos-1_08939 FINAL SINGLE POINT ENERGY -248.224447221293 Magnitude (Debye) : 3.96311 C -2.360697 -1.248524 -0.678967 H -2.372844 -2.248184 -0.232147 H -1.869749 -0.618450 0.077147 H -1.684829 -1.337578 -1.557795 C -3.582598 -0.607712 -1.085866 O -3.725935 0.636049 -1.287337 N -4.637694 -1.363386 -1.577010 H -4.587655 -2.360517 -1.486838 C -5.691687 -0.707405 -2.318895 H -6.069984 -1.277421 -3.140896 H -6.498182 -0.440275 -1.645834 H -5.373906 0.207402 -2.809746 NMA-30water-NPT-pos-1_08940 FINAL SINGLE POINT ENERGY -248.225739526434 Magnitude (Debye) : 3.96845 C -2.369348 -1.248318 -0.669365 H -2.404108 -2.245490 -0.194795 H -1.853268 -0.619595 0.052587 H -1.696369 -1.333876 -1.540918 C -3.581885 -0.610690 -1.089187 O -3.732175 0.631021 -1.288879 N -4.636995 -1.362944 -1.581096 H -4.569086 -2.367866 -1.505417 C -5.685785 -0.708804 -2.312222 H -6.058227 -1.311582 -3.122706 H -6.495966 -0.474670 -1.634590 H -5.367455 0.220917 -2.791949 NMA-30water-NPT-pos-1_08941 FINAL SINGLE POINT ENERGY -248.227071842235 Magnitude (Debye) : 3.96857 C -2.376288 -1.248945 -0.658995 H -2.440254 -2.239008 -0.161700 H -1.836063 -0.618346 0.028406 H -1.711334 -1.329843 -1.522190 C -3.584452 -0.612272 -1.094851 O -3.737540 0.625430 -1.289672 N -4.634716 -1.362397 -1.584419 H -4.553782 -2.375242 -1.526644 C -5.680162 -0.709930 -2.305633 H -6.047469 -1.350502 -3.104536 H -6.497965 -0.507746 -1.621839 H -5.358327 0.231864 -2.769283 NMA-30water-NPT-pos-1_08942 FINAL SINGLE POINT ENERGY -248.228226558472 Magnitude (Debye) : 3.96301 C -2.381771 -1.250530 -0.647821 H -2.479672 -2.227459 -0.134084 H -1.817989 -0.612857 0.007798 H -1.727836 -1.327817 -1.504661 C -3.590138 -0.612488 -1.102648 O -3.741981 0.619451 -1.289725 N -4.630699 -1.362106 -1.586864 H -4.542118 -2.379612 -1.550490 C -5.675026 -0.710970 -2.299329 H -6.036512 -1.389852 -3.085072 H -6.503453 -0.538688 -1.608381 H -5.348292 0.238330 -2.742272 NMA-30water-NPT-pos-1_08943 FINAL SINGLE POINT ENERGY -248.229064329813 Magnitude (Debye) : 3.95317 C -2.386160 -1.252930 -0.635825 H -2.520641 -2.211095 -0.112153 H -1.799655 -0.602481 -0.007317 H -1.743707 -1.330048 -1.491541 C -3.598525 -0.611531 -1.112246 O -3.745495 0.613353 -1.289071 N -4.624934 -1.362346 -1.588398 H -4.534103 -2.379258 -1.576556 C -5.670662 -0.712212 -2.293363 H -6.024406 -1.425331 -3.063314 H -6.510672 -0.566949 -1.595695 H -5.338763 0.239818 -2.712244 NMA-30water-NPT-pos-1_08944 FINAL SINGLE POINT ENERGY -248.229213311351 Magnitude (Debye) : 3.94209 C -2.389781 -1.255747 -0.623076 H -2.561575 -2.191660 -0.095027 H -1.782706 -0.588135 -0.016656 H -1.757376 -1.338418 -1.484959 C -3.608983 -0.609726 -1.123210 O -3.748140 0.607486 -1.287775 N -4.617599 -1.363269 -1.589079 H -4.529317 -2.374391 -1.604160 C -5.667381 -0.714000 -2.287649 H -6.010803 -1.453547 -3.039268 H -6.517505 -0.592102 -1.585373 H -5.330699 0.237309 -2.681166 NMA-30water-NPT-pos-1_08945 FINAL SINGLE POINT ENERGY -248.228090407166 Magnitude (Debye) : 3.93399 C -2.392840 -1.258421 -0.609817 H -2.601236 -2.172018 -0.080902 H -1.769492 -0.571975 -0.021195 H -1.768587 -1.354197 -1.484882 C -3.620722 -0.607478 -1.135029 O -3.750027 0.602257 -1.285921 N -4.609057 -1.364918 -1.589048 H -4.526930 -2.367121 -1.632509 C -5.665443 -0.716666 -2.281999 H -5.996057 -1.472581 -3.014214 H -6.522149 -0.613763 -1.578553 H -5.324630 0.232912 -2.651315 NMA-30water-NPT-pos-1_08946 FINAL SINGLE POINT ENERGY -248.225559147364 Magnitude (Debye) : 3.93373 C -2.395419 -1.260387 -0.596483 H -2.638805 -2.155313 -0.067537 H -1.762321 -0.556608 -0.022427 H -1.778436 -1.377895 -1.488952 C -3.632845 -0.605197 -1.147150 O -3.751298 0.598096 -1.283610 N -4.599822 -1.367274 -1.588507 H -4.525824 -2.360756 -1.660859 C -5.664993 -0.720443 -2.276186 H -5.981164 -1.482259 -2.990661 H -6.523603 -0.631602 -1.575550 H -5.320797 0.229109 -2.624852 NMA-30water-NPT-pos-1_08947 FINAL SINGLE POINT ENERGY -248.222244139647 Magnitude (Debye) : 3.94489 C -2.397564 -1.261254 -0.583600 H -2.673705 -2.143757 -0.053015 H -1.762754 -0.544286 -0.021693 H -1.788713 -1.409241 -1.493354 C -3.644405 -0.603222 -1.159013 O -3.752099 0.595408 -1.280943 N -4.590498 -1.370348 -1.587702 H -4.524795 -2.358446 -1.688574 C -5.666009 -0.725380 -2.269992 H -5.967588 -1.484094 -2.972060 H -6.521908 -0.645388 -1.575710 H -5.319413 0.227754 -2.603378 NMA-30water-NPT-pos-1_08948 FINAL SINGLE POINT ENERGY -248.219122024919 Magnitude (Debye) : 3.96829 C -2.399393 -1.260926 -0.571650 H -2.705252 -2.137613 -0.036447 H -1.771174 -0.536328 -0.019788 H -1.801046 -1.447279 -1.494091 C -3.654465 -0.601765 -1.170076 O -3.752562 0.594518 -1.278007 N -4.581715 -1.374271 -1.586906 H -4.522745 -2.361647 -1.715025 C -5.668285 -0.731311 -2.263276 H -5.956949 -1.480762 -2.962188 H -6.518171 -0.655051 -1.577477 H -5.320876 0.229286 -2.587653 NMA-30water-NPT-pos-1_08949 FINAL SINGLE POINT ENERGY -248.217055861680 Magnitude (Debye) : 4.00026 C -2.401151 -1.259622 -0.560977 H -2.732457 -2.135065 -0.018140 H -1.786631 -0.532816 -0.016787 H -1.816317 -1.490550 -1.487990 C -3.662169 -0.600877 -1.179858 O -3.752783 0.595626 -1.274864 N -4.574053 -1.379309 -1.586401 H -4.518782 -2.369422 -1.739431 C -5.671476 -0.737924 -2.256017 H -5.950574 -1.474980 -2.964081 H -6.514310 -0.660739 -1.578699 H -5.325781 0.232601 -2.577594 NMA-30water-NPT-pos-1_08950 FINAL SINGLE POINT ENERGY -248.216602276628 Magnitude (Debye) : 4.03375 C -2.403208 -1.257782 -0.551780 H -2.754186 -2.133099 0.000856 H -1.806944 -0.532553 -0.012061 H -1.834420 -1.537330 -1.473269 C -3.666816 -0.600468 -1.187973 O -3.752816 0.598776 -1.271551 N -4.567973 -1.385766 -1.586451 H -4.512236 -2.379138 -1.760843 C -5.675191 -0.744927 -2.248367 H -5.949020 -1.468107 -2.978724 H -6.512489 -0.662865 -1.577177 H -5.334688 0.235653 -2.572485 NMA-30water-NPT-pos-1_08951 FINAL SINGLE POINT ENERGY -248.217915468400 Magnitude (Debye) : 4.06111 C -2.405996 -1.255921 -0.544132 H -2.769595 -2.128727 0.019443 H -1.829103 -0.533371 -0.004509 H -1.854264 -1.585892 -1.449749 C -3.667947 -0.600356 -1.194166 O -3.752684 0.603842 -1.268081 N -4.563756 -1.393834 -1.587255 H -4.502664 -2.387957 -1.778367 C -5.679125 -0.752168 -2.240637 H -5.951888 -1.459432 -3.004258 H -6.514291 -0.662136 -1.571408 H -5.347852 0.236333 -2.571261 NMA-30water-NPT-pos-1_08952 FINAL SINGLE POINT ENERGY -248.220623531040 Magnitude (Debye) : 4.07727 C -2.409925 -1.254470 -0.537989 H -2.778540 -2.119920 0.037048 H -1.850012 -0.532909 0.006900 H -1.873923 -1.634771 -1.418807 C -3.665417 -0.600346 -1.198335 O -3.752400 0.610556 -1.264455 N -4.561490 -1.403472 -1.588920 H -4.489864 -2.394146 -1.791457 C -5.683163 -0.759654 -2.233217 H -5.958103 -1.446816 -3.036396 H -6.519985 -0.659565 -1.561186 H -5.365034 0.233203 -2.572750 NMA-30water-NPT-pos-1_08953 FINAL SINGLE POINT ENERGY -248.223892513051 Magnitude (Debye) : 4.08120 C -2.415272 -1.253641 -0.533180 H -2.781796 -2.106068 0.053911 H -1.867414 -0.529709 0.022363 H -1.890949 -1.682953 -1.383041 C -3.659416 -0.600278 -1.200540 O -3.751976 0.618536 -1.260670 N -4.561069 -1.414368 -1.591435 H -4.473850 -2.397701 -1.800126 C -5.687394 -0.767463 -2.226466 H -5.966434 -1.428136 -3.069814 H -6.528348 -0.656407 -1.547709 H -5.385462 0.225896 -2.575821 NMA-30water-NPT-pos-1_08954 FINAL SINGLE POINT ENERGY -248.226719101753 Magnitude (Debye) : 4.07530 C -2.422105 -1.253360 -0.529416 H -2.781055 -2.088022 0.071145 H -1.880481 -0.524004 0.040679 H -1.902855 -1.729843 -1.345565 C -3.650429 -0.600035 -1.200980 O -3.751430 0.627324 -1.256723 N -4.562233 -1.425982 -1.594687 H -4.454798 -2.400245 -1.804954 C -5.692044 -0.775673 -2.220626 H -5.975896 -1.402443 -3.099602 H -6.537185 -0.654039 -1.533077 H -5.407887 0.215206 -2.579470 NMA-30water-NPT-pos-1_08955 FINAL SINGLE POINT ENERGY -248.228348667648 Magnitude (Debye) : 4.06293 C -2.430251 -1.253340 -0.526367 H -2.778668 -2.067742 0.090503 H -1.889673 -0.517573 0.059359 H -1.907777 -1.774917 -1.309000 C -3.639152 -0.599523 -1.199951 O -3.750769 0.636429 -1.252616 N -4.564618 -1.437657 -1.598494 H -4.433006 -2.404225 -1.806907 C -5.697362 -0.784313 -2.215808 H -5.985946 -1.370415 -3.122262 H -6.544199 -0.653775 -1.519532 H -5.430727 0.202884 -2.582826 NMA-30water-NPT-pos-1_08956 FINAL SINGLE POINT ENERGY -248.228656204480 Magnitude (Debye) : 4.04621 C -2.439331 -1.253259 -0.523747 H -2.777177 -2.047547 0.113822 H -1.896060 -0.512790 0.075393 H -1.905112 -1.817201 -1.274601 C -3.626402 -0.598641 -1.197808 O -3.749984 0.645355 -1.248352 N -4.567801 -1.448778 -1.602648 H -4.408931 -2.411548 -1.806983 C -5.703528 -0.793345 -2.212004 H -5.996533 -1.334288 -3.136216 H -6.547754 -0.656697 -1.508782 H -5.452274 0.191191 -2.585088 NMA-30water-NPT-pos-1_08957 FINAL SINGLE POINT ENERGY -248.227764996189 Magnitude (Debye) : 4.02416 C -2.448843 -1.252956 -0.521340 H -2.778696 -2.029088 0.142173 H -1.900628 -0.511592 0.086141 H -1.895769 -1.854993 -1.242061 C -3.613028 -0.597267 -1.194932 O -3.749035 0.653641 -1.243936 N -4.571334 -1.458902 -1.606961 H -4.383342 -2.422304 -1.805875 C -5.710574 -0.802642 -2.209110 H -6.008076 -1.297497 -3.141975 H -6.547309 -0.663527 -1.501597 H -5.470939 0.182247 -2.585395 NMA-30water-NPT-pos-1_08958 FINAL SINGLE POINT ENERGY -248.225800765667 Magnitude (Debye) : 3.99396 C -2.458256 -1.252520 -0.518936 H -2.784437 -2.012558 0.175081 H -1.903868 -0.514846 0.089945 H -1.881866 -1.886130 -1.210122 C -3.599849 -0.595262 -1.191694 O -3.747855 0.660879 -1.239372 N -4.574751 -1.467798 -1.611279 H -4.357423 -2.434463 -1.803873 C -5.718346 -0.811986 -2.206957 H -6.021365 -1.264111 -3.141973 H -6.543532 -0.674559 -1.497651 H -5.485481 0.177376 -2.582715 NMA-30water-NPT-pos-1_08959 FINAL SINGLE POINT ENERGY -248.223201224951 Magnitude (Debye) : 3.95324 C -2.467089 -1.252261 -0.516274 H -2.794617 -1.996672 0.210365 H -1.905624 -0.522146 0.086396 H -1.866051 -1.908658 -1.177477 C -3.587601 -0.592497 -1.188445 O -3.746354 0.666744 -1.234658 N -4.577593 -1.475383 -1.615480 H -4.332656 -2.444834 -1.801024 C -5.726513 -0.821084 -2.205359 H -6.037298 -1.238071 -3.139864 H -6.538167 -0.689666 -1.495581 H -5.495178 0.176699 -2.575870 NMA-30water-NPT-pos-1_08960 FINAL SINGLE POINT ENERGY -248.220843442254 Magnitude (Debye) : 3.90170 C -2.474973 -1.252573 -0.513057 H -2.808743 -1.979425 0.244769 H -1.905119 -0.531893 0.076328 H -1.850805 -1.921503 -1.143472 C -3.576917 -0.588882 -1.185493 O -3.744434 0.671003 -1.229788 N -4.579453 -1.481618 -1.619461 H -4.310501 -2.450527 -1.797405 C -5.734643 -0.829644 -2.204182 H -6.056458 -1.222306 -3.139179 H -6.533627 -0.708397 -1.493327 H -5.499927 0.179148 -2.563743 NMA-30water-NPT-pos-1_08961 FINAL SINGLE POINT ENERGY -248.219737371548 Magnitude (Debye) : 3.84111 C -2.481685 -1.253803 -0.508999 H -2.826018 -1.959031 0.274974 H -1.901135 -0.541624 0.061568 H -1.837907 -1.924917 -1.108461 C -3.568309 -0.584402 -1.183100 O -3.742020 0.673525 -1.224757 N -4.580028 -1.486430 -1.623135 H -4.292041 -2.450089 -1.793293 C -5.742335 -0.837442 -2.203416 H -6.078612 -1.218037 -3.141730 H -6.532283 -0.730166 -1.488798 H -5.500251 0.182860 -2.545586 NMA-30water-NPT-pos-1_08962 FINAL SINGLE POINT ENERGY -248.220180319579 Magnitude (Debye) : 3.77474 C -2.487161 -1.256125 -0.503873 H -2.845668 -1.934552 0.298499 H -1.892434 -0.548618 0.044411 H -1.828128 -1.920627 -1.073849 C -3.562156 -0.579141 -1.181471 O -3.739084 0.674290 -1.219570 N -4.579165 -1.489670 -1.626440 H -4.277748 -2.444019 -1.789210 C -5.749358 -0.844382 -2.203157 H -6.102454 -1.224605 -3.146774 H -6.535560 -0.754469 -1.480766 H -5.497223 0.185785 -2.521279 NMA-30water-NPT-pos-1_08963 FINAL SINGLE POINT ENERGY -248.221671190631 Magnitude (Debye) : 3.70759 C -2.491452 -1.259452 -0.497528 H -2.867136 -1.906157 0.314288 H -1.878399 -0.550742 0.026909 H -1.821136 -1.911693 -1.041908 C -3.558682 -0.573303 -1.180737 O -3.735650 0.673380 -1.214246 N -4.576857 -1.491119 -1.629336 H -4.267395 -2.434667 -1.785856 C -5.755703 -0.850498 -2.203503 H -6.125810 -1.239908 -3.151578 H -6.543267 -0.780970 -1.469516 H -5.492284 0.186282 -2.491439 NMA-30water-NPT-pos-1_08964 FINAL SINGLE POINT ENERGY -248.223367779066 Magnitude (Debye) : 3.64563 C -2.494655 -1.263402 -0.489899 H -2.890200 -1.875111 0.322981 H -1.859665 -0.547247 0.010263 H -1.815744 -1.902006 -1.015300 C -3.557942 -0.567207 -1.180949 O -3.731786 0.670978 -1.208818 N -4.573217 -1.490529 -1.631807 H -4.260205 -2.425498 -1.783953 C -5.761541 -0.855932 -2.204432 H -6.146197 -1.261127 -3.152877 H -6.553648 -0.809431 -1.456819 H -5.487020 0.183573 -2.457363 NMA-30water-NPT-pos-1_08965 FINAL SINGLE POINT ENERGY -248.224808305833 Magnitude (Debye) : 3.59567 C -2.496820 -1.267366 -0.481051 H -2.915006 -1.843567 0.326862 H -1.838290 -0.539034 -0.005292 H -1.810619 -1.895380 -0.996329 C -3.559822 -0.561289 -1.182078 O -3.727589 0.667362 -1.203332 N -4.568423 -1.487717 -1.633870 H -4.255262 -2.419711 -1.784009 C -5.767110 -0.860914 -2.205764 H -6.161396 -1.285396 -3.148225 H -6.564139 -0.839557 -1.445205 H -5.482958 0.177950 -2.420860 NMA-30water-NPT-pos-1_08966 FINAL SINGLE POINT ENERGY -248.225943592556 Magnitude (Debye) : 3.56418 C -2.497890 -1.270680 -0.471225 H -2.941954 -1.814080 0.329288 H -1.817263 -0.528214 -0.020089 H -1.805305 -1.894431 -0.986084 C -3.564049 -0.556073 -1.184022 O -3.723172 0.662897 -1.197840 N -4.562656 -1.482670 -1.635582 H -4.252043 -2.418671 -1.786089 C -5.772606 -0.865715 -2.207183 H -6.169859 -1.310288 -3.136774 H -6.572308 -0.870918 -1.437037 H -5.481409 0.170683 -2.384009 NMA-30water-NPT-pos-1_08967 FINAL SINGLE POINT ENERGY -248.226791768626 Magnitude (Debye) : 3.55658 C -2.497710 -1.272819 -0.460819 H -2.971271 -1.788822 0.333512 H -1.799648 -0.517280 -0.034475 H -1.800933 -1.899868 -0.983918 C -3.570217 -0.552137 -1.186622 O -3.718641 0.658010 -1.192388 N -4.556053 -1.475588 -1.637040 H -4.250678 -2.421145 -1.789706 C -5.778092 -0.870588 -2.208291 H -6.170913 -1.334134 -3.119554 H -6.576534 -0.902972 -1.433790 H -5.483414 0.163632 -2.348887 NMA-30water-NPT-pos-1_08968 FINAL SINGLE POINT ENERGY -248.227228714643 Magnitude (Debye) : 3.57697 C -2.496132 -1.273531 -0.450273 H -3.002343 -1.768749 0.341222 H -1.787795 -0.508351 -0.048444 H -1.799989 -1.910644 -0.987639 C -3.577821 -0.550045 -1.189672 O -3.714085 0.653159 -1.187007 N -4.548716 -1.466837 -1.638366 H -4.251708 -2.423988 -1.793961 C -5.783447 -0.875701 -2.208657 H -6.164800 -1.356220 -3.099387 H -6.576347 -0.935164 -1.435692 H -5.489778 0.158631 -2.317328 NMA-30water-NPT-pos-1_08969 FINAL SINGLE POINT ENERGY -248.227229096725 Magnitude (Debye) : 3.62899 C -2.493166 -1.272849 -0.439950 H -3.033270 -1.753290 0.351788 H -1.782853 -0.502657 -0.061520 H -1.805304 -1.924757 -0.994274 C -3.586294 -0.550263 -1.192937 O -3.709569 0.648779 -1.181713 N -4.540755 -1.456837 -1.639693 H -4.255592 -2.423733 -1.797818 C -5.788382 -0.881079 -2.207876 H -6.152542 -1.376778 -3.080439 H -6.572499 -0.967047 -1.441669 H -5.501169 0.156859 -2.290780 NMA-30water-NPT-pos-1_08970 FINAL SINGLE POINT ENERGY -248.226963872587 Magnitude (Debye) : 3.71480 C -2.489067 -1.271022 -0.430099 H -3.061129 -1.740830 0.362824 H -1.784554 -0.500263 -0.072799 H -1.819010 -1.940129 -1.000912 C -3.595057 -0.553064 -1.196162 O -3.705153 0.645222 -1.176511 N -4.532354 -1.445977 -1.641164 H -4.262350 -2.418057 -1.800383 C -5.792514 -0.886615 -2.205652 H -6.135528 -1.396611 -3.067209 H -6.566826 -0.998400 -1.449559 H -5.518182 0.158480 -2.270260 NMA-30water-NPT-pos-1_08971 FINAL SINGLE POINT ENERGY -248.226771988493 Magnitude (Debye) : 3.83351 C -2.484315 -1.268415 -0.420910 H -3.082849 -1.729571 0.371567 H -1.791229 -0.500007 -0.081085 H -1.841934 -1.955187 -1.005309 C -3.603547 -0.558434 -1.199081 O -3.700906 0.642717 -1.171402 N -4.523809 -1.434572 -1.642927 H -4.271465 -2.406614 -1.801087 C -5.795487 -0.892142 -2.201895 H -6.114899 -1.416277 -3.062984 H -6.561801 -1.029294 -1.456670 H -5.541292 0.162674 -2.256363 NMA-30water-NPT-pos-1_08972 FINAL SINGLE POINT ENERGY -248.226570329257 Magnitude (Debye) : 3.97942 C -2.479533 -1.265416 -0.412558 H -3.096106 -1.718221 0.376128 H -1.800116 -0.499736 -0.085115 H -1.873421 -1.969157 -1.006204 C -3.611214 -0.566023 -1.201409 O -3.696902 0.641329 -1.166391 N -4.515534 -1.422861 -1.645141 H -4.281980 -2.391223 -1.799750 C -5.797093 -0.897538 -2.196768 H -6.091086 -1.435210 -3.068406 H -6.559736 -1.060035 -1.460642 H -5.570720 0.167999 -2.249255 NMA-30water-NPT-pos-1_08973 FINAL SINGLE POINT ENERGY -248.225910422689 Magnitude (Debye) : 4.14170 C -2.475357 -1.262338 -0.405220 H -3.099919 -1.706333 0.376189 H -1.808083 -0.497001 -0.083910 H -1.911463 -1.982160 -1.003410 C -3.617520 -0.575144 -1.202843 O -3.693218 0.640974 -1.161489 N -4.508033 -1.411042 -1.647977 H -4.292744 -2.375392 -1.796519 C -5.797332 -0.902800 -2.190630 H -6.063911 -1.451516 -3.081218 H -6.561828 -1.090965 -1.460406 H -5.606294 0.172827 -2.248661 NMA-30water-NPT-pos-1_08974 FINAL SINGLE POINT ENERGY -248.224416684136 Magnitude (Debye) : 4.30495 C -2.472293 -1.259317 -0.399051 H -3.094911 -1.694367 0.373248 H -1.812691 -0.490196 -0.077218 H -1.953023 -1.995122 -0.997722 C -3.621933 -0.584843 -1.203059 O -3.689928 0.641446 -1.156712 N -4.501843 -1.399341 -1.651616 H -4.302767 -2.363075 -1.791676 C -5.796418 -0.908024 -2.183897 H -6.033160 -1.462674 -3.097380 H -6.567591 -1.122199 -1.456669 H -5.647387 0.175707 -2.253870 NMA-30water-NPT-pos-1_08975 FINAL SINGLE POINT ENERGY -248.222237824601 Magnitude (Debye) : 4.45125 C -2.470589 -1.256255 -0.394173 H -3.083242 -1.683555 0.370436 H -1.813095 -0.479588 -0.065859 H -1.994585 -2.009432 -0.990572 C -3.623954 -0.594040 -1.201739 O -3.687080 0.642477 -1.152078 N -4.497446 -1.388089 -1.656243 H -4.311571 -2.356898 -1.785381 C -5.794694 -0.913348 -2.176928 H -5.999106 -1.466534 -3.112671 H -6.575067 -1.153503 -1.451586 H -5.692932 0.175576 -2.263778 NMA-30water-NPT-pos-1_08976 FINAL SINGLE POINT ENERGY -248.220124822372 Magnitude (Debye) : 4.56293 C -2.470208 -1.252874 -0.390675 H -3.068072 -1.675509 0.371803 H -1.810133 -0.467428 -0.051668 H -2.032845 -2.026276 -0.983423 C -3.623188 -0.601693 -1.198609 O -3.684690 0.643789 -1.147600 N -4.495162 -1.377741 -1.662006 H -4.319320 -2.356826 -1.777528 C -5.792535 -0.918884 -2.169988 H -5.962702 -1.462045 -3.123926 H -6.581662 -1.184388 -1.447844 H -5.741477 0.171848 -2.276966 NMA-30water-NPT-pos-1_08977 FINAL SINGLE POINT ENERGY -248.219096337379 Magnitude (Debye) : 4.62674 C -2.470918 -1.248909 -0.388592 H -3.052447 -1.671523 0.380885 H -1.805568 -0.457013 -0.037023 H -2.065354 -2.045841 -0.977065 C -3.619430 -0.606977 -1.193499 O -3.682726 0.645134 -1.143273 N -4.495048 -1.368774 -1.668956 H -4.326646 -2.360308 -1.767855 C -5.790254 -0.924663 -2.163260 H -5.925502 -1.449535 -3.129685 H -6.585073 -1.214351 -1.447728 H -5.791295 0.164418 -2.291790 NMA-30water-NPT-pos-1_08978 FINAL SINGLE POINT ENERGY -248.219619863187 Magnitude (Debye) : 4.63658 C -2.472457 -1.244303 -0.387855 H -3.037979 -1.671730 0.398934 H -1.801108 -0.451412 -0.024235 H -2.090816 -2.066868 -0.971242 C -3.612763 -0.609398 -1.186400 O -3.681115 0.646329 -1.139075 N -4.496848 -1.361527 -1.676982 H -4.334307 -2.363756 -1.756205 C -5.788077 -0.930623 -2.156869 H -5.889467 -1.430670 -3.130420 H -6.583949 -1.243112 -1.452540 H -5.840517 0.153634 -2.306472 NMA-30water-NPT-pos-1_08979 FINAL SINGLE POINT ENERGY -248.220964463811 Magnitude (Debye) : 4.59572 C -2.474661 -1.239303 -0.388230 H -3.024324 -1.674737 0.423988 H -1.797746 -0.452560 -0.015079 H -2.108949 -2.086923 -0.964879 C -3.603604 -0.608835 -1.177492 O -3.679773 0.647274 -1.134971 N -4.500019 -1.356083 -1.685797 H -4.342913 -2.364209 -1.742699 C -5.786157 -0.936607 -2.150917 H -5.856703 -1.408147 -3.128393 H -6.578225 -1.270801 -1.462365 H -5.887305 0.140250 -2.319208 NMA-30water-NPT-pos-1_08980 FINAL SINGLE POINT ENERGY -248.221953359880 Magnitude (Debye) : 4.51564 C -2.477461 -1.234385 -0.389343 H -3.009920 -1.678115 0.451620 H -1.795477 -0.460866 -0.010568 H -2.120116 -2.103225 -0.956709 C -3.592662 -0.605487 -1.167136 O -3.678624 0.647957 -1.130918 N -4.503821 -1.352264 -1.694972 H -4.352778 -2.360393 -1.727739 C -5.784615 -0.942402 -2.145522 H -5.829182 -1.385140 -3.127045 H -6.569173 -1.298052 -1.476127 H -5.930014 0.125383 -2.328275 NMA-30water-NPT-pos-1_08981 FINAL SINGLE POINT ENERGY -248.222090910166 Magnitude (Debye) : 4.41245 C -2.480817 -1.230116 -0.390775 H -2.993250 -1.679355 0.476767 H -1.793278 -0.475212 -0.010902 H -2.124973 -2.113525 -0.945904 C -3.580833 -0.599766 -1.155817 O -3.677615 0.648449 -1.126874 N -4.507446 -1.349683 -1.704015 H -4.363882 -2.353043 -1.711852 C -5.783558 -0.947791 -2.140867 H -5.808479 -1.364522 -3.129813 H -6.559118 -1.325963 -1.491883 H -5.967330 0.110414 -2.332159 NMA-30water-NPT-pos-1_08982 FINAL SINGLE POINT ENERGY -248.221719027982 Magnitude (Debye) : 4.30130 C -2.484657 -1.227009 -0.392152 H -2.973706 -1.676677 0.495427 H -1.789307 -0.493249 -0.015572 H -2.124239 -2.116715 -0.932443 C -3.569070 -0.592199 -1.144082 O -3.676716 0.648897 -1.122800 N -4.510139 -1.347852 -1.712455 H -4.375902 -2.344583 -1.695498 C -5.783095 -0.952625 -2.137240 H -5.795636 -1.348119 -3.138668 H -6.550778 -1.355853 -1.507432 H -5.998358 0.096832 -2.329654 NMA-30water-NPT-pos-1_08983 FINAL SINGLE POINT ENERGY -248.221441955502 Magnitude (Debye) : 4.19457 C -2.488840 -1.225421 -0.393189 H -2.951863 -1.669433 0.505698 H -1.781378 -0.512009 -0.023652 H -2.118559 -2.113105 -0.917216 C -3.558273 -0.583342 -1.132479 O -3.675914 0.649502 -1.118668 N -4.511298 -1.346285 -1.719913 H -4.388340 -2.338149 -1.678914 C -5.783370 -0.956871 -2.135010 H -5.791140 -1.336363 -3.153207 H -6.546257 -1.388761 -1.521126 H -6.022660 0.086016 -2.319943 NMA-30water-NPT-pos-1_08984 FINAL SINGLE POINT ENERGY -248.221658180145 Magnitude (Debye) : 4.10052 C -2.493119 -1.225466 -0.393712 H -2.929373 -1.658209 0.508218 H -1.767777 -0.528798 -0.034243 H -2.108432 -2.104401 -0.901927 C -3.549207 -0.573739 -1.121506 O -3.675207 0.650498 -1.114455 N -4.510519 -1.344621 -1.726137 H -4.400695 -2.336109 -1.662093 C -5.784571 -0.960636 -2.134525 H -5.794935 -1.328485 -3.170907 H -6.546095 -1.424840 -1.532559 H -6.040214 0.078997 -2.302618 NMA-30water-NPT-pos-1_08985 FINAL SINGLE POINT ENERGY -248.222238167192 Magnitude (Debye) : 4.02322 C -2.497110 -1.226967 -0.393653 H -2.908667 -1.644684 0.506091 H -1.748150 -0.542053 -0.046905 H -2.094219 -2.093327 -0.888778 C -3.542443 -0.563902 -1.111575 O -3.674580 0.652135 -1.110141 N -4.507592 -1.342698 -1.730993 H -4.412574 -2.338747 -1.644919 C -5.786902 -0.964132 -2.135993 H -5.806418 -1.323027 -3.188268 H -6.549009 -1.463028 -1.542630 H -6.051310 0.076245 -2.277654 NMA-30water-NPT-pos-1_08986 FINAL SINGLE POINT ENERGY -248.223053449924 Magnitude (Debye) : 3.96406 C -2.500297 -1.229504 -0.393060 H -2.892425 -1.631214 0.504137 H -1.723948 -0.551674 -0.061752 H -2.076334 -2.082867 -0.879947 C -3.538331 -0.554308 -1.102990 O -3.674000 0.654653 -1.105705 N -4.502481 -1.340552 -1.734446 H -4.423648 -2.344029 -1.627343 C -5.790500 -0.967609 -2.139426 H -5.824457 -1.318327 -3.202039 H -6.552510 -1.501260 -1.552952 H -6.056420 0.077505 -2.245359 NMA-30water-NPT-pos-1_08987 FINAL SINGLE POINT ENERGY -248.224510152853 Magnitude (Debye) : 3.92439 C -2.502110 -1.232582 -0.392060 H -2.882774 -1.620049 0.507186 H -1.698067 -0.558650 -0.079151 H -2.055614 -2.075248 -0.876918 C -3.536999 -0.545395 -1.095940 O -3.673420 0.658270 -1.101125 N -4.495309 -1.338333 -1.736529 H -4.433489 -2.348645 -1.609463 C -5.795373 -0.971267 -2.144646 H -5.847484 -1.312863 -3.210101 H -6.553947 -1.537090 -1.565021 H -6.056099 0.081731 -2.206356 NMA-30water-NPT-pos-1_08988 FINAL SINGLE POINT ENERGY -248.226882789424 Magnitude (Debye) : 3.90712 C -2.502070 -1.235832 -0.390767 H -2.880385 -1.612369 0.517725 H -1.673931 -0.564311 -0.099263 H -2.033677 -2.071187 -0.879979 C -3.538391 -0.537550 -1.090503 O -3.672793 0.663157 -1.096380 N -4.486338 -1.336199 -1.737336 H -4.441474 -2.349525 -1.591452 C -5.801372 -0.975191 -2.151326 H -5.873679 -1.305464 -3.211954 H -6.551369 -1.568374 -1.579624 H -6.050959 0.087165 -2.161592 NMA-30water-NPT-pos-1_08989 FINAL SINGLE POINT ENERGY -248.229680245780 Magnitude (Debye) : 3.91625 C -2.499906 -1.239112 -0.389190 H -2.884055 -1.607793 0.534408 H -1.654526 -0.569686 -0.121749 H -2.012936 -2.069903 -0.888194 C -3.542307 -0.531077 -1.086661 O -3.672093 0.669418 -1.091455 N -4.475956 -1.334242 -1.737022 H -4.446826 -2.344991 -1.573434 C -5.808214 -0.979326 -2.159012 H -5.901196 -1.295426 -3.208934 H -6.543995 -1.593784 -1.596586 H -6.041710 0.091599 -2.112364 NMA-30water-NPT-pos-1_08990 FINAL SINGLE POINT ENERGY -248.231704765986 Magnitude (Debye) : 3.95522 C -2.495607 -1.242460 -0.387252 H -2.891149 -1.604815 0.552788 H -1.641731 -0.575134 -0.145733 H -1.996143 -2.069812 -0.899843 C -3.548435 -0.526163 -1.084314 O -3.671321 0.677063 -1.086347 N -4.464631 -1.332455 -1.735796 H -4.448740 -2.335282 -1.555380 C -5.815503 -0.983477 -2.167162 H -5.928376 -1.282525 -3.204104 H -6.532336 -1.613124 -1.614764 H -6.029238 0.092781 -2.060315 NMA-30water-NPT-pos-1_08991 FINAL SINGLE POINT ENERGY -248.232187831819 Magnitude (Debye) : 4.02514 C -2.489408 -1.245970 -0.384901 H -2.898583 -1.601739 0.567589 H -1.635972 -0.580227 -0.169927 H -1.985754 -2.069402 -0.913037 C -3.556382 -0.522833 -1.083292 O -3.670510 0.685995 -1.081065 N -4.452882 -1.330749 -1.733919 H -4.446538 -2.322483 -1.537055 C -5.822764 -0.987361 -2.175205 H -5.953892 -1.266864 -3.201621 H -6.518071 -1.627420 -1.632244 H -6.014654 0.088891 -2.007351 NMA-30water-NPT-pos-1_08992 FINAL SINGLE POINT ENERGY -248.231362826505 Magnitude (Debye) : 4.12365 C -2.481744 -1.249697 -0.382196 H -2.903694 -1.597432 0.574795 H -1.636195 -0.583791 -0.192838 H -1.983407 -2.067829 -0.926214 C -3.565694 -0.520930 -1.083367 O -3.669718 0.696013 -1.075631 N -4.441245 -1.328999 -1.731695 H -4.439794 -2.309847 -1.518087 C -5.829500 -0.990688 -2.182639 H -5.976772 -1.248564 -3.205410 H -6.503644 -1.638729 -1.646751 H -5.999292 0.078954 -1.955470 NMA-30water-NPT-pos-1_08993 FINAL SINGLE POINT ENERGY -248.229750827504 Magnitude (Debye) : 4.24438 C -2.473183 -1.253607 -0.379336 H -2.904752 -1.591633 0.572790 H -1.640159 -0.584148 -0.213009 H -1.989648 -2.065161 -0.938438 C -3.575865 -0.520110 -1.084259 O -3.669018 0.706820 -1.070078 N -4.430243 -1.327129 -1.729445 H -4.428395 -2.300536 -1.498174 C -5.835263 -0.993261 -2.189142 H -5.996226 -1.227417 -3.217425 H -6.491546 -1.649534 -1.656313 H -5.984612 0.063104 -1.906525 NMA-30water-NPT-pos-1_08994 FINAL SINGLE POINT ENERGY -248.227518230345 Magnitude (Debye) : 4.37627 C -2.464317 -1.257545 -0.376638 H -2.901198 -1.584985 0.562714 H -1.645117 -0.579612 -0.229280 H -2.003885 -2.062333 -0.949503 C -3.586341 -0.519868 -1.085643 O -3.668479 0.718053 -1.064449 N -4.420351 -1.325207 -1.727466 H -4.412519 -2.296162 -1.477417 C -5.839719 -0.995065 -2.194612 H -6.011441 -1.202810 -3.236523 H -6.483377 -1.661791 -1.660055 H -5.972058 0.042650 -1.861978 NMA-30water-NPT-pos-1_08995 FINAL SINGLE POINT ENERGY -248.224335912127 Magnitude (Debye) : 4.50398 C -2.455634 -1.261205 -0.374501 H -2.893683 -1.578874 0.548270 H -1.648803 -0.569215 -0.241007 H -2.024554 -2.060879 -0.959880 C -3.596526 -0.519585 -1.087161 O -3.668147 0.729316 -1.058786 N -4.411964 -1.323474 -1.725996 H -4.392616 -2.296019 -1.456564 C -5.842687 -0.996296 -2.199087 H -6.021533 -1.174058 -3.258866 H -6.479189 -1.676092 -1.658738 H -5.962910 0.019877 -1.822713 NMA-30water-NPT-pos-1_08996 FINAL SINGLE POINT ENERGY -248.220361274899 Magnitude (Debye) : 4.61014 C -2.447429 -1.264144 -0.373359 H -2.883824 -1.575099 0.534873 H -1.650265 -0.553398 -0.248161 H -2.049498 -2.062429 -0.970453 C -3.605826 -0.518608 -1.088448 O -3.668039 0.740213 -1.053132 N -4.405372 -1.322287 -1.725196 H -4.369406 -2.297602 -1.436955 C -5.844111 -0.997294 -2.202631 H -6.025720 -1.140870 -3.279519 H -6.477581 -1.691530 -1.654633 H -5.958164 -0.002406 -1.789012 NMA-30water-NPT-pos-1_08997 FINAL SINGLE POINT ENERGY -248.216796394605 Magnitude (Debye) : 4.67922 C -2.439815 -1.265868 -0.373594 H -2.873479 -1.575288 0.527879 H -1.650029 -0.534158 -0.251249 H -2.076474 -2.068055 -0.982030 C -3.613704 -0.516334 -1.089171 O -3.668155 0.750380 -1.047528 N -4.400750 -1.321994 -1.725154 H -4.343897 -2.297986 -1.420190 C -5.844010 -0.998422 -2.205248 H -6.023541 -1.103609 -3.294139 H -6.476463 -1.706337 -1.650775 H -5.958453 -0.021545 -1.760705 NMA-30water-NPT-pos-1_08998 FINAL SINGLE POINT ENERGY -248.215137473258 Magnitude (Debye) : 4.70138 C -2.432836 -1.265992 -0.375408 H -2.863638 -1.580146 0.530176 H -1.649486 -0.514504 -0.251128 H -2.103620 -2.077666 -0.994800 C -3.619752 -0.512305 -1.089072 O -3.668495 0.759513 -1.042021 N -4.398149 -1.322803 -1.725892 H -4.317331 -2.295129 -1.407708 C -5.842422 -0.999934 -2.206856 H -6.014987 -1.063268 -3.300063 H -6.473941 -1.718783 -1.650083 H -5.964001 -0.035752 -1.737474 NMA-30water-NPT-pos-1_08999 FINAL SINGLE POINT ENERGY -248.215653803600 Magnitude (Debye) : 4.67454 C -2.426604 -1.264368 -0.378745 H -2.853702 -1.588990 0.540637 H -1.650013 -0.497551 -0.248783 H -2.129634 -2.089793 -1.008041 C -3.623738 -0.506275 -1.088004 O -3.669070 0.767387 -1.036653 N -4.397506 -1.324709 -1.727380 H -4.291051 -2.288605 -1.400460 C -5.839386 -1.001907 -2.207287 H -6.000510 -1.021264 -3.296782 H -6.468921 -1.727854 -1.654713 H -5.974605 -0.044569 -1.719136 NMA-30water-NPT-pos-1_09000 FINAL SINGLE POINT ENERGY -248.217486509349 Magnitude (Debye) : 4.60419 C -2.421339 -1.261107 -0.383339 H -2.841877 -1.599990 0.554822 H -1.652303 -0.485710 -0.245180 H -2.153658 -2.101955 -1.020324 C -3.625621 -0.498250 -1.085943 O -3.669911 0.773874 -1.031471 N -4.398657 -1.327466 -1.729534 H -4.266326 -2.279721 -1.398742 C -5.834929 -1.004226 -2.206306 H -5.980949 -0.979153 -3.285975 H -6.461368 -1.733603 -1.665739 H -5.989646 -0.048848 -1.705723 NMA-30water-NPT-pos-1_09001 FINAL SINGLE POINT ENERGY -248.219725029178 Magnitude (Debye) : 4.50110 C -2.417323 -1.256486 -0.388860 H -2.826293 -1.610924 0.567272 H -1.656065 -0.480204 -0.241163 H -2.175026 -2.111407 -1.030087 C -3.625534 -0.488479 -1.082980 O -3.671065 0.778942 -1.026517 N -4.401361 -1.330636 -1.732228 H -4.244182 -2.271115 -1.402219 C -5.829076 -1.006634 -2.203671 H -5.957394 -0.938345 -3.271116 H -6.452328 -1.737225 -1.683094 H -6.008159 -0.050309 -1.697302 NMA-30water-NPT-pos-1_09002 FINAL SINGLE POINT ENERGY -248.222038136825 Magnitude (Debye) : 4.37833 C -2.414836 -1.250845 -0.395024 H -2.805914 -1.619886 0.573597 H -1.660026 -0.480926 -0.237409 H -2.193087 -2.115923 -1.036240 C -3.623734 -0.477419 -1.079288 O -3.672588 0.782657 -1.021832 N -4.405320 -1.333680 -1.735297 H -4.225333 -2.265820 -1.410173 C -5.821860 -1.008800 -2.199212 H -5.930971 -0.899911 -3.256488 H -6.443725 -1.740871 -1.705750 H -6.028947 -0.050917 -1.693696 NMA-30water-NPT-pos-1_09003 FINAL SINGLE POINT ENERGY -248.224562299114 Magnitude (Debye) : 4.24882 C -2.414096 -1.244484 -0.401646 H -2.780891 -1.625689 0.571601 H -1.662175 -0.486593 -0.234407 H -2.207142 -2.114324 -1.038572 C -3.620533 -0.465671 -1.075082 O -3.674523 0.785166 -1.017447 N -4.410186 -1.336095 -1.738519 H -4.210278 -2.265995 -1.421915 C -5.813329 -1.010389 -2.192931 H -5.902619 -0.864606 -3.245682 H -6.437854 -1.747137 -1.732173 H -6.050720 -0.052354 -1.694242 NMA-30water-NPT-pos-1_09004 FINAL SINGLE POINT ENERGY -248.227230998818 Magnitude (Debye) : 4.12409 C -2.415208 -1.237590 -0.408636 H -2.752518 -1.628026 0.561622 H -1.660248 -0.495211 -0.232517 H -2.216480 -2.106730 -1.037910 C -3.616238 -0.453913 -1.070578 O -3.676885 0.786677 -1.013377 N -4.415544 -1.337520 -1.741616 H -4.199488 -2.271875 -1.437142 C -5.803586 -1.011130 -2.185056 H -5.872982 -0.833096 -3.240172 H -6.436536 -1.758112 -1.761008 H -6.072248 -0.055694 -1.697727 NMA-30water-NPT-pos-1_09005 FINAL SINGLE POINT ENERGY -248.229405653309 Magnitude (Debye) : 4.01383 C -2.418116 -1.230186 -0.415994 H -2.722965 -1.627479 0.546357 H -1.652453 -0.504785 -0.232082 H -2.220443 -2.094519 -1.036047 C -3.611120 -0.442834 -1.065974 O -3.679657 0.787435 -1.009626 N -4.420931 -1.337784 -1.744261 H -4.193497 -2.281647 -1.455962 C -5.792834 -1.010893 -2.176009 H -5.842501 -0.806180 -3.238913 H -6.440167 -1.774312 -1.791692 H -6.092504 -0.061290 -1.702482 NMA-30water-NPT-pos-1_09006 FINAL SINGLE POINT ENERGY -248.230499127648 Magnitude (Debye) : 3.92551 C -2.422576 -1.222118 -0.423771 H -2.694843 -1.625347 0.530193 H -1.638224 -0.514037 -0.233580 H -2.218555 -2.079964 -1.035403 C -3.605413 -0.433075 -1.061441 O -3.682805 0.787704 -1.006190 N -4.425868 -1.336871 -1.746123 H -4.192761 -2.292331 -1.478594 C -5.781418 -1.009727 -2.166319 H -5.811615 -0.784747 -3.239211 H -6.447274 -1.794154 -1.824506 H -6.110773 -0.068826 -1.706593 NMA-30water-NPT-pos-1_09007 FINAL SINGLE POINT ENERGY -248.230516973780 Magnitude (Debye) : 3.86434 C -2.428170 -1.213146 -0.432015 H -2.670604 -1.623181 0.517830 H -1.618632 -0.522716 -0.237660 H -2.210689 -2.065479 -1.038366 C -3.599333 -0.425175 -1.057134 O -3.686292 0.787739 -1.003063 N -4.429910 -1.334845 -1.746905 H -4.197390 -2.301028 -1.505016 C -5.769799 -1.007826 -2.156536 H -5.780902 -0.769487 -3.238111 H -6.454941 -1.814471 -1.860016 H -6.126688 -0.077517 -1.708170 NMA-30water-NPT-pos-1_09008 FINAL SINGLE POINT ENERGY -248.230299577495 Magnitude (Debye) : 3.83340 C -2.434361 -1.203118 -0.440696 H -2.651919 -1.622040 0.512333 H -1.596157 -0.531323 -0.245027 H -2.197299 -2.052631 -1.046469 C -3.593103 -0.419533 -1.053201 O -3.690094 0.787765 -1.000242 N -4.432689 -1.331781 -1.746368 H -4.206929 -2.305915 -1.534755 C -5.758496 -1.005440 -2.147178 H -5.751116 -0.760581 -3.233482 H -6.459853 -1.831706 -1.898382 H -6.140171 -0.086417 -1.705629 NMA-30water-NPT-pos-1_09009 FINAL SINGLE POINT ENERGY -248.230045170508 Magnitude (Debye) : 3.83447 C -2.440565 -1.192137 -0.449649 H -2.639388 -1.621853 0.513635 H -1.573976 -0.540500 -0.256207 H -2.179603 -2.041437 -1.059774 C -3.586976 -0.416378 -1.049792 O -3.694210 0.787956 -0.997727 N -4.433940 -1.327730 -1.744343 H -4.220290 -2.306705 -1.566914 C -5.748015 -1.002772 -2.138692 H -5.723129 -0.757492 -3.224562 H -6.459282 -1.843046 -1.938998 H -6.151285 -0.094778 -1.697928 NMA-30water-NPT-pos-1_09010 FINAL SINGLE POINT ENERGY -248.229531194628 Magnitude (Debye) : 3.86859 C -2.446199 -1.180596 -0.458596 H -2.632725 -1.621424 0.518679 H -1.555107 -0.550461 -0.271340 H -2.159570 -2.030473 -1.076914 C -3.581238 -0.415744 -1.047060 O -3.698656 0.788412 -0.995527 N -4.433509 -1.322710 -1.740725 H -4.235843 -2.304582 -1.600308 C -5.738799 -0.999916 -2.131415 H -5.697821 -0.758918 -3.212080 H -6.451722 -1.847122 -1.980521 H -6.160081 -0.102319 -1.684716 NMA-30water-NPT-pos-1_09011 FINAL SINGLE POINT ENERGY -248.228436979959 Magnitude (Debye) : 3.93604 C -2.450723 -1.169070 -0.467238 H -2.631191 -1.619076 0.523054 H -1.541736 -0.560699 -0.290092 H -2.139613 -2.017729 -1.095732 C -3.576202 -0.417476 -1.045157 O -3.703459 0.789148 -0.993651 N -4.431353 -1.316727 -1.735460 H -4.251645 -2.301580 -1.633706 C -5.731174 -0.996826 -2.125546 H -5.675947 -0.762869 -3.198059 H -6.437171 -1.844316 -2.021095 H -6.166499 -0.109300 -1.666356 NMA-30water-NPT-pos-1_09012 FINAL SINGLE POINT ENERGY -248.226870863031 Magnitude (Debye) : 4.03487 C -2.453674 -1.158161 -0.475332 H -2.633926 -1.613398 0.522834 H -1.534791 -0.569923 -0.311662 H -2.122111 -2.001606 -1.114087 C -3.572175 -0.421237 -1.044219 O -3.708634 0.790099 -0.992108 N -4.427520 -1.309838 -1.728548 H -4.265740 -2.299501 -1.666053 C -5.725286 -0.993317 -2.121136 H -5.657988 -0.766882 -3.185327 H -6.417163 -1.836798 -2.058656 H -6.170372 -0.116378 -1.643813 NMA-30water-NPT-pos-1_09013 FINAL SINGLE POINT ENERGY -248.225152202433 Magnitude (Debye) : 4.15940 C -2.454711 -1.148368 -0.482740 H -2.640102 -1.603719 0.515717 H -1.533783 -0.576189 -0.334863 H -2.108951 -1.981593 -1.130446 C -3.569411 -0.426537 -1.044348 O -3.714169 0.791129 -0.990903 N -4.422137 -1.302213 -1.720040 H -4.276403 -2.298831 -1.696543 C -5.721060 -0.989104 -2.118115 H -5.644083 -0.768356 -3.176696 H -6.394517 -1.828240 -2.091270 H -6.171533 -0.124304 -1.618438 NMA-30water-NPT-pos-1_09014 FINAL SINGLE POINT ENERGY -248.223749209372 Magnitude (Debye) : 4.29950 C -2.453639 -1.140018 -0.489432 H -2.648969 -1.590285 0.501481 H -1.536956 -0.577159 -0.358277 H -2.101214 -1.958517 -1.144200 C -3.568072 -0.432763 -1.045589 O -3.720016 0.792052 -0.990029 N -4.415416 -1.294151 -1.710067 H -4.282258 -2.298363 -1.724520 C -5.718214 -0.983865 -2.116360 H -5.634069 -0.764988 -3.173938 H -6.372637 -1.822981 -2.117442 H -6.169972 -0.133617 -1.591708 NMA-30water-NPT-pos-1_09015 FINAL SINGLE POINT ENERGY -248.222923103274 Magnitude (Debye) : 4.44159 C -2.450418 -1.133223 -0.495482 H -2.659897 -1.574248 0.481993 H -1.541822 -0.570538 -0.380452 H -2.099011 -1.934461 -1.155720 C -3.568193 -0.439220 -1.047913 O -3.726100 0.792662 -0.989480 N -4.407682 -1.286051 -1.698860 H -4.282262 -2.295825 -1.749357 C -5.716360 -0.977369 -2.115767 H -5.627634 -0.755176 -3.176989 H -6.354306 -1.824516 -2.136310 H -6.165977 -0.144430 -1.564972 NMA-30water-NPT-pos-1_09016 FINAL SINGLE POINT ENERGY -248.222615256068 Magnitude (Debye) : 4.57066 C -2.445114 -1.127865 -0.501055 H -2.672394 -1.557472 0.460850 H -1.546079 -0.554691 -0.400135 H -2.101509 -1.912392 -1.166216 C -3.569655 -0.445183 -1.051204 O -3.732345 0.792763 -0.989243 N -4.399386 -1.278338 -1.686762 H -4.275678 -2.289057 -1.770449 C -5.715137 -0.969606 -2.116299 H -5.624476 -0.738260 -3.183858 H -6.340472 -1.833824 -2.147622 H -6.160190 -0.156355 -1.539255 NMA-30water-NPT-pos-1_09017 FINAL SINGLE POINT ENERGY -248.222540235483 Magnitude (Debye) : 4.67245 C -2.437841 -1.123624 -0.506360 H -2.686059 -1.542109 0.442477 H -1.548622 -0.529306 -0.416444 H -2.107158 -1.895481 -1.177296 C -3.572181 -0.449942 -1.055249 O -3.738683 0.792206 -0.989308 N -4.391092 -1.271405 -1.674213 H -4.262074 -2.277037 -1.787337 C -5.714299 -0.960834 -2.117974 H -5.624360 -0.714498 -3.191337 H -6.329963 -1.848763 -2.151605 H -6.153558 -0.168604 -1.515176 NMA-30water-NPT-pos-1_09018 FINAL SINGLE POINT ENERGY -248.222560728603 Magnitude (Debye) : 4.73559 C -2.428709 -1.120075 -0.511590 H -2.700353 -1.529899 0.430592 H -1.550026 -0.495784 -0.428939 H -2.114140 -1.886158 -1.190247 C -3.575345 -0.452859 -1.059753 O -3.745076 0.790913 -0.989664 N -4.383454 -1.265569 -1.661707 H -4.241351 -2.260424 -1.799876 C -5.713713 -0.951495 -2.120802 H -5.627083 -0.684854 -3.196089 H -6.320391 -1.865056 -2.148902 H -6.147171 -0.180208 -1.493005 NMA-30water-NPT-pos-1_09019 FINAL SINGLE POINT ENERGY -248.222729463912 Magnitude (Debye) : 4.75354 C -2.417850 -1.116841 -0.516852 H -2.714259 -1.521483 0.426554 H -1.552141 -0.457067 -0.437560 H -2.120868 -1.885198 -1.205234 C -3.578621 -0.453425 -1.064365 O -3.751520 0.788899 -0.990301 N -4.377155 -1.261055 -1.649748 H -4.213736 -2.241505 -1.808356 C -5.713318 -0.942062 -2.124714 H -5.632397 -0.650671 -3.195610 H -6.309447 -1.878051 -2.140582 H -6.142038 -0.190315 -1.472843 NMA-30water-NPT-pos-1_09020 FINAL SINGLE POINT ENERGY -248.223115670751 Magnitude (Debye) : 4.72474 C -2.405468 -1.113693 -0.522153 H -2.726066 -1.516207 0.428763 H -1.557078 -0.416934 -0.442518 H -2.126268 -1.891343 -1.220931 C -3.581444 -0.451328 -1.068724 O -3.758032 0.786281 -0.991205 N -4.372822 -1.257999 -1.638788 H -4.179765 -2.223489 -1.813490 C -5.713070 -0.932919 -2.129506 H -5.639941 -0.613358 -3.188804 H -6.295769 -1.884152 -2.128110 H -6.138857 -0.198441 -1.454845 NMA-30water-NPT-pos-1_09021 FINAL SINGLE POINT ENERGY -248.223683251104 Magnitude (Debye) : 4.65239 C -2.391877 -1.110558 -0.527435 H -2.733601 -1.512573 0.433611 H -1.566234 -0.379123 -0.444192 H -2.129695 -1.901756 -1.234902 C -3.583283 -0.446514 -1.072525 O -3.764627 0.783272 -0.992354 N -4.370917 -1.256473 -1.629177 H -4.140349 -2.209200 -1.816204 C -5.712909 -0.924298 -2.134820 H -5.649199 -0.574135 -3.176179 H -6.279285 -1.881586 -2.113247 H -6.137880 -0.204567 -1.439347 NMA-30water-NPT-pos-1_09022 FINAL SINGLE POINT ENERGY -248.224415535946 Magnitude (Debye) : 4.54222 C -2.377485 -1.107442 -0.532633 H -2.734778 -1.508965 0.437163 H -1.579732 -0.346605 -0.443042 H -2.130670 -1.912997 -1.244501 C -3.583720 -0.439232 -1.075570 O -3.771301 0.780168 -0.993714 N -4.371638 -1.256525 -1.621128 H -4.096989 -2.199659 -1.817308 C -5.712728 -0.916265 -2.140170 H -5.659511 -0.533872 -3.159663 H -6.261218 -1.870691 -2.097890 H -6.138917 -0.209021 -1.426830 NMA-30water-NPT-pos-1_09023 FINAL SINGLE POINT ENERGY -248.225026757896 Magnitude (Debye) : 4.40165 C -2.362753 -1.104359 -0.537707 H -2.728126 -1.504192 0.436509 H -1.596291 -0.321111 -0.439544 H -2.128662 -1.921996 -1.247748 C -3.582513 -0.430037 -1.077804 O -3.778033 0.777329 -0.995240 N -4.374861 -1.258189 -1.614708 H -4.052003 -2.193527 -1.817296 C -5.712359 -0.908730 -2.145026 H -5.670124 -0.493094 -3.142065 H -6.243937 -1.853869 -2.083902 H -6.141468 -0.212250 -1.417725 NMA-30water-NPT-pos-1_09024 FINAL SINGLE POINT ENERGY -248.225312213349 Magnitude (Debye) : 4.24033 C -2.348158 -1.101295 -0.542644 H -2.713105 -1.497754 0.430437 H -1.613405 -0.302927 -0.434153 H -2.123010 -1.926721 -1.243880 C -3.579605 -0.419740 -1.079316 O -3.784788 0.775147 -0.996877 N -4.380171 -1.261437 -1.609846 H -4.008447 -2.187948 -1.816426 C -5.711598 -0.901486 -2.148920 H -5.680275 -0.452198 -3.126171 H -6.230579 -1.835109 -2.072956 H -6.144907 -0.214567 -1.412180 NMA-30water-NPT-pos-1_09025 FINAL SINGLE POINT ENERGY -248.225317637871 Magnitude (Debye) : 4.07121 C -2.334139 -1.098175 -0.547466 H -2.690232 -1.489912 0.419647 H -1.627774 -0.290982 -0.427286 H -2.112942 -1.926519 -1.233557 C -3.575118 -0.409290 -1.080298 O -3.791528 0.774010 -0.998575 N -4.386954 -1.266118 -1.606352 H -3.969666 -2.180110 -1.815005 C -5.710254 -0.894272 -2.151557 H -5.689258 -0.411829 -3.113783 H -6.224342 -1.818827 -2.066456 H -6.148663 -0.216012 -1.409895 NMA-30water-NPT-pos-1_09026 FINAL SINGLE POINT ENERGY -248.225325756402 Magnitude (Debye) : 3.91009 C -2.321058 -1.094844 -0.552223 H -2.661026 -1.481633 0.406641 H -1.635954 -0.283286 -0.419341 H -2.097634 -1.922193 -1.218810 C -3.569303 -0.399641 -1.080999 O -3.798221 0.774249 -1.000290 N -4.394538 -1.271944 -1.603952 H -3.938618 -2.168512 -1.813628 C -5.708229 -0.886892 -2.152860 H -5.696452 -0.373205 -3.105179 H -6.227445 -1.808071 -2.065582 H -6.152333 -0.216341 -1.410095 NMA-30water-NPT-pos-1_09027 FINAL SINGLE POINT ENERGY -248.225587444719 Magnitude (Debye) : 3.77309 C -2.309157 -1.091039 -0.556982 H -2.627740 -1.474386 0.395229 H -1.635192 -0.277747 -0.410770 H -2.076303 -1.915765 -1.202693 C -3.562502 -0.391603 -1.081668 O -3.804842 0.776088 -1.001997 N -4.402319 -1.278502 -1.602334 H -3.917276 -2.153566 -1.813280 C -5.705599 -0.879323 -2.152934 H -5.701309 -0.338111 -3.099321 H -6.240230 -1.802987 -2.071362 H -6.155719 -0.215150 -1.411666 NMA-30water-NPT-pos-1_09028 FINAL SINGLE POINT ENERGY -248.226348253621 Magnitude (Debye) : 3.67331 C -2.298537 -1.086416 -0.561795 H -2.592824 -1.469705 0.389400 H -1.624203 -0.273092 -0.402182 H -2.048382 -1.909760 -1.188541 C -3.555116 -0.385734 -1.082522 O -3.811358 0.779596 -1.003692 N -4.409846 -1.285296 -1.601182 H -3.906241 -2.137598 -1.815273 C -5.702628 -0.871738 -2.151986 H -5.703352 -0.308502 -3.094584 H -6.260989 -1.800747 -2.084576 H -6.158782 -0.212064 -1.413392 NMA-30water-NPT-pos-1_09029 FINAL SINGLE POINT ENERGY -248.227869536178 Magnitude (Debye) : 3.61850 C -2.289150 -1.080658 -0.566641 H -2.558239 -1.468523 0.391622 H -1.603549 -0.269388 -0.394393 H -2.013829 -1.906003 -1.178898 C -3.547567 -0.382287 -1.083721 O -3.817715 0.784655 -1.005394 N -4.416842 -1.291798 -1.600203 H -3.904687 -2.124341 -1.821078 C -5.699692 -0.864409 -2.150249 H -5.702155 -0.285978 -3.089500 H -6.286640 -1.796985 -2.105493 H -6.161519 -0.206925 -1.414240 NMA-30water-NPT-pos-1_09030 FINAL SINGLE POINT ENERGY -248.229990384675 Magnitude (Debye) : 3.61021 C -2.280811 -1.073629 -0.571387 H -2.525017 -1.470631 0.401437 H -1.575420 -0.267809 -0.388364 H -1.973504 -1.904472 -1.174593 C -3.540262 -0.381213 -1.085366 O -3.823816 0.790971 -1.007137 N -4.423153 -1.297514 -1.599135 H -3.910827 -2.117816 -1.832029 C -5.697177 -0.857579 -2.147919 H -5.697343 -0.271357 -3.083249 H -6.313689 -1.787580 -2.133659 H -6.163823 -0.199913 -1.413588 NMA-30water-NPT-pos-1_09031 FINAL SINGLE POINT ENERGY -248.232159267256 Magnitude (Debye) : 3.64447 C -2.273206 -1.065450 -0.575812 H -2.493401 -1.474684 0.415508 H -1.542978 -0.269858 -0.385032 H -1.929363 -1.903081 -1.174624 C -3.533564 -0.382213 -1.087498 O -3.829514 0.798113 -1.008960 N -4.428654 -1.302095 -1.597778 H -3.922936 -2.120689 -1.848883 C -5.695384 -0.851383 -2.145127 H -5.688584 -0.264461 -3.075851 H -6.339019 -1.769840 -2.167888 H -6.165412 -0.191551 -1.411321 NMA-30water-NPT-pos-1_09032 FINAL SINGLE POINT ENERGY -248.233661410410 Magnitude (Debye) : 3.71235 C -2.265928 -1.056445 -0.579677 H -2.463349 -1.478766 0.429099 H -1.509587 -0.276547 -0.385125 H -1.884222 -1.898644 -1.176947 C -3.527769 -0.384822 -1.090118 O -3.834629 0.805567 -1.010895 N -4.433176 -1.305434 -1.596013 H -3.940358 -2.132797 -1.871344 C -5.694488 -0.845824 -2.141922 H -5.675596 -0.264094 -3.068131 H -6.360395 -1.743007 -2.206445 H -6.165870 -0.182584 -1.407771 NMA-30water-NPT-pos-1_09033 FINAL SINGLE POINT ENERGY -248.234088591930 Magnitude (Debye) : 3.80177 C -2.258553 -1.047010 -0.582794 H -2.434959 -1.481074 0.437825 H -1.478167 -0.287859 -0.389022 H -1.841197 -1.888253 -1.179528 C -3.523097 -0.388487 -1.093200 O -3.838971 0.812802 -1.012973 N -4.436505 -1.307678 -1.593824 H -3.963630 -2.150989 -1.897883 C -5.694516 -0.840778 -2.138298 H -5.658147 -0.268230 -3.061465 H -6.376788 -1.708337 -2.247329 H -6.164782 -0.173779 -1.403542 NMA-30water-NPT-pos-1_09034 FINAL SINGLE POINT ENERGY -248.233413768846 Magnitude (Debye) : 3.89976 C -2.250721 -1.037506 -0.585074 H -2.408617 -1.480381 0.438801 H -1.450729 -0.302535 -0.396690 H -1.803102 -1.870295 -1.181081 C -3.519691 -0.392642 -1.096703 O -3.842371 0.819320 -1.015215 N -4.438456 -1.309128 -1.591278 H -3.993608 -2.170490 -1.926072 C -5.695346 -0.836005 -2.134228 H -5.636065 -0.274401 -3.057288 H -6.388522 -1.668900 -2.288589 H -6.161888 -0.165702 -1.399297 NMA-30water-NPT-pos-1_09035 FINAL SINGLE POINT ENERGY -248.231934309132 Magnitude (Debye) : 3.99444 C -2.242214 -1.028204 -0.586540 H -2.384964 -1.476267 0.431141 H -1.428139 -0.318145 -0.407673 H -1.772001 -1.844898 -1.181406 C -3.517618 -0.396765 -1.100576 O -3.844692 0.824694 -1.017640 N -4.438960 -1.310114 -1.588488 H -4.030448 -2.186739 -1.953231 C -5.696725 -0.831175 -2.129719 H -5.609293 -0.280243 -3.056437 H -6.397138 -1.629012 -2.328616 H -6.157213 -0.158548 -1.395559 NMA-30water-NPT-pos-1_09036 FINAL SINGLE POINT ENERGY -248.229864637100 Magnitude (Debye) : 4.07562 C -2.233000 -1.019237 -0.587336 H -2.364794 -1.469201 0.416088 H -1.410122 -0.331392 -0.421158 H -1.748939 -1.813971 -1.181446 C -3.516875 -0.400420 -1.104760 O -3.845859 0.828596 -1.020267 N -4.438118 -1.310897 -1.585578 H -4.073134 -2.196727 -1.977052 C -5.698333 -0.825934 -2.124869 H -5.578034 -0.284013 -3.058579 H -6.404796 -1.593208 -2.366269 H -6.151139 -0.152068 -1.392585 NMA-30water-NPT-pos-1_09037 FINAL SINGLE POINT ENERGY -248.227327248059 Magnitude (Debye) : 4.13511 C -2.223235 -1.010582 -0.587719 H -2.348932 -1.460516 0.396875 H -1.395594 -0.338679 -0.436101 H -1.733832 -1.780923 -1.183157 C -3.517399 -0.403282 -1.109190 O -3.845864 0.830806 -1.023117 N -4.436199 -1.311620 -1.582656 H -4.119517 -2.199627 -1.996035 C -5.699881 -0.819991 -2.119904 H -5.542944 -0.284854 -3.062074 H -6.413200 -1.564860 -2.400694 H -6.144382 -0.145614 -1.390321 NMA-30water-NPT-pos-1_09038 FINAL SINGLE POINT ENERGY -248.224452783279 Magnitude (Debye) : 4.16780 C -2.213201 -1.002057 -0.588024 H -2.338071 -1.452198 0.378160 H -1.383355 -0.336909 -0.451422 H -1.725604 -1.750003 -1.189111 C -3.519057 -0.405144 -1.113787 O -3.844759 0.831220 -1.026213 N -4.433595 -1.312292 -1.579786 H -4.166634 -2.196878 -2.009701 C -5.701179 -0.813209 -2.115167 H -5.505232 -0.282700 -3.064417 H -6.422576 -1.545137 -2.430925 H -6.137876 -0.138310 -1.388464 NMA-30water-NPT-pos-1_09039 FINAL SINGLE POINT ENERGY -248.221961917272 Magnitude (Debye) : 4.17276 C -2.203193 -0.993377 -0.588600 H -2.332571 -1.446320 0.364716 H -1.372921 -0.324359 -0.466204 H -1.722682 -1.725170 -1.201712 C -3.521636 -0.405923 -1.118460 O -3.842624 0.829838 -1.029568 N -4.430742 -1.312796 -1.576968 H -4.211220 -2.191747 -2.018565 C -5.702145 -0.805610 -2.111045 H -5.466591 -0.277930 -3.063014 H -6.431470 -1.532962 -2.455626 H -6.132550 -0.129332 -1.386645 NMA-30water-NPT-pos-1_09040 FINAL SINGLE POINT ENERGY -248.220699526504 Magnitude (Debye) : 4.15318 C -2.193404 -0.984290 -0.589721 H -2.332219 -1.444154 0.359486 H -1.365055 -0.301232 -0.479810 H -1.723779 -1.708727 -1.222091 C -3.524840 -0.405648 -1.123097 O -3.839552 0.826753 -1.033183 N -4.428039 -1.312952 -1.574157 H -4.250269 -2.188248 -2.023739 C -5.702742 -0.797306 -2.107871 H -5.428963 -0.271001 -3.055923 H -6.437499 -1.525933 -2.473285 H -6.129091 -0.118211 -1.384667 NMA-30water-NPT-pos-1_09041 FINAL SINGLE POINT ENERGY -248.220837583719 Magnitude (Debye) : 4.11485 C -2.183902 -0.974721 -0.591532 H -2.336067 -1.445433 0.362058 H -1.361576 -0.269590 -0.491880 H -1.728486 -1.700414 -1.249256 C -3.528310 -0.404459 -1.127576 O -3.835639 0.822149 -1.037045 N -4.425800 -1.312624 -1.571300 H -4.281551 -2.189505 -2.026168 C -5.702927 -0.788414 -2.105821 H -5.394255 -0.262169 -3.042359 H -6.438423 -1.521459 -2.482669 H -6.127777 -0.105065 -1.382688 NMA-30water-NPT-pos-1_09042 FINAL SINGLE POINT ENERGY -248.221590505117 Magnitude (Debye) : 4.06361 C -2.174692 -0.964807 -0.594057 H -2.342504 -1.448397 0.368903 H -1.364592 -0.232678 -0.502264 H -1.737152 -1.697666 -1.280173 C -3.531653 -0.402593 -1.131776 O -3.830990 0.816294 -1.041126 N -4.424241 -1.311821 -1.568395 H -4.303807 -2.196313 -2.025898 C -5.702617 -0.779010 -2.104877 H -5.364064 -0.251326 -3.022905 H -6.432934 -1.517572 -2.483252 H -6.128453 -0.090619 -1.381235 NMA-30water-NPT-pos-1_09043 FINAL SINGLE POINT ENERGY -248.222280639414 Magnitude (Debye) : 4.00367 C -2.165819 -0.954815 -0.597276 H -2.349588 -1.450594 0.375146 H -1.375625 -0.194011 -0.510946 H -1.750205 -1.696794 -1.310782 C -3.534468 -0.400377 -1.135589 O -3.825717 0.809532 -1.045392 N -4.423492 -1.310706 -1.565497 H -4.316605 -2.206948 -2.021951 C -5.701686 -0.769123 -2.104823 H -5.339469 -0.237962 -2.999477 H -6.421017 -1.513357 -2.475436 H -6.130641 -0.076010 -1.380995 NMA-30water-NPT-pos-1_09044 FINAL SINGLE POINT ENERGY -248.222870898494 Magnitude (Debye) : 3.93803 C -2.157434 -0.945030 -0.601180 H -2.355457 -1.449790 0.376475 H -1.395041 -0.156570 -0.517996 H -1.767513 -1.694285 -1.337245 C -3.536388 -0.398212 -1.138925 O -3.819946 0.802269 -1.049806 N -4.423618 -1.309512 -1.562685 H -4.320094 -2.218308 -2.012929 C -5.699975 -0.758747 -2.105301 H -5.320918 -0.221251 -2.975028 H -6.403995 -1.509065 -2.460580 H -6.133738 -0.062457 -1.382511 NMA-30water-NPT-pos-1_09045 FINAL SINGLE POINT ENERGY -248.223812974612 Magnitude (Debye) : 3.86969 C -2.149811 -0.935680 -0.605793 H -2.358662 -1.444571 0.370295 H -1.421856 -0.122263 -0.523534 H -1.788107 -1.687669 -1.356849 C -3.537115 -0.396547 -1.141725 O -3.813825 0.794957 -1.054336 N -4.424648 -1.308437 -1.560016 H -4.314874 -2.227431 -1.997794 C -5.697317 -0.747865 -2.105898 H -5.308327 -0.200309 -2.952970 H -6.384273 -1.505963 -2.440824 H -6.137223 -0.050945 -1.385893 NMA-30water-NPT-pos-1_09046 FINAL SINGLE POINT ENERGY -248.225398689875 Magnitude (Debye) : 3.80264 C -2.143319 -0.926906 -0.611172 H -2.358351 -1.434602 0.356165 H -1.453890 -0.091712 -0.527716 H -1.810213 -1.675929 -1.368496 C -3.536460 -0.395839 -1.143959 O -3.807523 0.788053 -1.058961 N -4.426582 -1.307565 -1.557500 H -4.301927 -2.232556 -1.976344 C -5.693581 -0.736478 -2.106263 H -5.301357 -0.174633 -2.936331 H -6.364743 -1.505788 -2.418703 H -6.140800 -0.041997 -1.390677 NMA-30water-NPT-pos-1_09047 FINAL SINGLE POINT ENERGY -248.227284706242 Magnitude (Debye) : 3.74203 C -2.138360 -0.918734 -0.617395 H -2.354361 -1.420710 0.335874 H -1.488179 -0.064360 -0.530735 H -1.831417 -1.659635 -1.372891 C -3.534353 -0.396492 -1.145625 O -3.801214 0.781985 -1.063675 N -4.429392 -1.306837 -1.555097 H -4.282523 -2.233568 -1.949315 C -5.688703 -0.724640 -2.106209 H -5.299792 -0.144591 -2.926901 H -6.347842 -1.509793 -2.396606 H -6.144430 -0.035614 -1.395849 NMA-30water-NPT-pos-1_09048 FINAL SINGLE POINT ENERGY -248.228701057706 Magnitude (Debye) : 3.69344 C -2.135293 -0.911035 -0.624540 H -2.347189 -1.404795 0.313226 H -1.521592 -0.038963 -0.532825 H -1.848894 -1.640868 -1.372495 C -3.530840 -0.398787 -1.146733 O -3.795048 0.777089 -1.068481 N -4.433004 -1.306067 -1.552721 H -4.258106 -2.231882 -1.918203 C -5.682713 -0.712502 -2.105762 H -5.303719 -0.111692 -2.924757 H -6.334673 -1.517743 -2.376302 H -6.148259 -0.031372 -1.400036 NMA-30water-NPT-pos-1_09049 FINAL SINGLE POINT ENERGY -248.229157045436 Magnitude (Debye) : 3.66213 C -2.134358 -0.903520 -0.632659 H -2.337801 -1.389484 0.293322 H -1.551488 -0.014366 -0.534287 H -1.859719 -1.622815 -1.371090 C -3.526065 -0.402822 -1.147297 O -3.789123 0.773575 -1.073387 N -4.437286 -1.304994 -1.550267 H -4.230209 -2.229772 -1.884867 C -5.675744 -0.700312 -2.105109 H -5.313399 -0.078419 -2.928448 H -6.324779 -1.527566 -2.358817 H -6.152445 -0.028655 -1.401841 NMA-30water-NPT-pos-1_09050 FINAL SINGLE POINT ENERGY -248.229237151734 Magnitude (Debye) : 3.65124 C -2.135630 -0.895827 -0.641730 H -2.327207 -1.377331 0.280999 H -1.576200 0.009747 -0.535513 H -1.861339 -1.608791 -1.372660 C -3.520260 -0.408468 -1.147337 O -3.783475 0.771497 -1.078402 N -4.442040 -1.303386 -1.547642 H -4.200520 -2.229233 -1.851020 C -5.668016 -0.688375 -2.104496 H -5.328914 -0.047653 -2.935668 H -6.316711 -1.536002 -2.344644 H -6.156954 -0.026969 -1.400231 NMA-30water-NPT-pos-1_09051 FINAL SINGLE POINT ENERGY -248.229726185264 Magnitude (Debye) : 3.66066 C -2.139010 -0.887704 -0.651626 H -2.315943 -1.369741 0.278681 H -1.595119 0.032560 -0.536973 H -1.852183 -1.600724 -1.379687 C -3.513727 -0.415384 -1.146884 O -3.778083 0.770762 -1.083538 N -4.446992 -1.301131 -1.544787 H -4.171079 -2.230854 -1.817858 C -5.659808 -0.676970 -2.104115 H -5.349842 -0.022014 -2.944012 H -6.308909 -1.539751 -2.334051 H -6.161389 -0.026179 -1.394832 NMA-30water-NPT-pos-1_09052 FINAL SINGLE POINT ENERGY -248.230343988750 Magnitude (Debye) : 3.68688 C -2.144227 -0.879197 -0.662113 H -2.303840 -1.366293 0.285004 H -1.608447 0.052444 -0.539158 H -1.832198 -1.597951 -1.391816 C -3.506824 -0.423052 -1.145987 O -3.772874 0.771156 -1.088800 N -4.451795 -1.298274 -1.541676 H -4.144378 -2.233530 -1.786053 C -5.651421 -0.666300 -2.104040 H -5.375118 -0.003337 -2.951561 H -6.300368 -1.536465 -2.327272 H -6.164947 -0.026537 -1.386019 NMA-30water-NPT-pos-1_09053 FINAL SINGLE POINT ENERGY -248.230071128260 Magnitude (Debye) : 3.72461 C -2.150831 -0.870664 -0.672897 H -2.290338 -1.365088 0.295497 H -1.616820 0.067615 -0.542507 H -1.802953 -1.597402 -1.406055 C -3.499949 -0.430855 -1.144728 O -3.767749 0.772395 -1.094194 N -4.456072 -1.294963 -1.538300 H -4.123113 -2.235238 -1.756065 C -5.643146 -0.656477 -2.104213 H -5.403067 0.007628 -2.957232 H -6.290961 -1.525301 -2.324569 H -6.166568 -0.028511 -1.374752 NMA-30water-NPT-pos-1_09054 FINAL SINGLE POINT ENERGY -248.228584092699 Magnitude (Debye) : 3.76866 C -2.158224 -0.862628 -0.683679 H -2.275011 -1.363784 0.304676 H -1.621009 0.076776 -0.547334 H -1.767236 -1.595036 -1.418354 C -3.493538 -0.438139 -1.143223 O -3.762610 0.774179 -1.099722 N -4.459476 -1.291365 -1.534649 H -4.109708 -2.234267 -1.728436 C -5.635251 -0.647543 -2.104467 H -5.431578 0.011325 -2.960932 H -6.281512 -1.507085 -2.326224 H -6.165223 -0.032487 -1.362264 NMA-30water-NPT-pos-1_09055 FINAL SINGLE POINT ENERGY -248.226453436408 Magnitude (Debye) : 3.81499 C -2.165718 -0.855607 -0.694185 H -2.257883 -1.360502 0.307956 H -1.621727 0.079533 -0.553782 H -1.728369 -1.587387 -1.425243 C -3.488050 -0.444289 -1.141627 O -3.757387 0.776232 -1.105392 N -4.461768 -1.287596 -1.530723 H -4.105833 -2.230145 -1.703898 C -5.627964 -0.639497 -2.104575 H -5.458336 0.009301 -2.963511 H -6.273661 -1.484150 -2.332487 H -6.160213 -0.038509 -1.349728 NMA-30water-NPT-pos-1_09056 FINAL SINGLE POINT ENERGY -248.224542092593 Magnitude (Debye) : 3.86048 C -2.172614 -0.850009 -0.704190 H -2.239462 -1.354293 0.302671 H -1.619527 0.076530 -0.561802 H -1.689589 -1.572454 -1.424762 C -3.483926 -0.448773 -1.140116 O -3.752050 0.778336 -1.111213 N -4.462852 -1.283691 -1.526537 H -4.112102 -2.224007 -1.683284 C -5.621464 -0.632328 -2.104295 H -5.481088 0.003900 -2.966456 H -6.269481 -1.459800 -2.343462 H -6.151387 -0.046133 -1.338007 NMA-30water-NPT-pos-1_09057 FINAL SINGLE POINT ENERGY -248.223458581062 Magnitude (Debye) : 3.90241 C -2.178277 -0.846078 -0.713529 H -2.220591 -1.345278 0.288426 H -1.614784 0.069361 -0.571154 H -1.653554 -1.549996 -1.416754 C -3.481536 -0.451183 -1.138871 O -3.746601 0.780344 -1.117198 N -4.462780 -1.279601 -1.522132 H -4.128028 -2.218404 -1.667337 C -5.615877 -0.626045 -2.103450 H -5.497881 -0.002312 -2.971284 H -6.270779 -1.437346 -2.358925 H -6.139220 -0.054423 -1.327521 NMA-30water-NPT-pos-1_09058 FINAL SINGLE POINT ENERGY -248.223128273203 Magnitude (Debye) : 3.93824 C -2.182205 -0.843857 -0.722110 H -2.202273 -1.334629 0.267132 H -1.607773 0.060263 -0.581427 H -1.621956 -1.521528 -1.402844 C -3.481108 -0.451261 -1.138049 O -3.741064 0.782185 -1.123355 N -4.461714 -1.275241 -1.517579 H -4.152282 -2.216506 -1.656526 C -5.611305 -0.620705 -2.101991 H -5.507236 -0.007248 -2.978763 H -6.278248 -1.418954 -2.378087 H -6.124751 -0.062050 -1.318240 NMA-30water-NPT-pos-1_09059 FINAL SINGLE POINT ENERGY -248.222863499357 Magnitude (Debye) : 3.96541 C -2.184088 -0.843158 -0.729926 H -2.185483 -1.324440 0.242799 H -1.598832 0.051644 -0.592083 H -1.595240 -1.490131 -1.386267 C -3.482673 -0.448915 -1.137766 O -3.735477 0.783866 -1.129687 N -4.459880 -1.270578 -1.512987 H -4.183227 -2.220689 -1.650853 C -5.607853 -0.616410 -2.100056 H -5.508239 -0.009827 -2.988333 H -6.290943 -1.404950 -2.399451 H -6.109416 -0.067507 -1.309828 NMA-30water-NPT-pos-1_09060 FINAL SINGLE POINT ENERGY -248.222098951938 Magnitude (Debye) : 3.98132 C -2.183838 -0.843575 -0.737030 H -2.171010 -1.317362 0.220818 H -1.588565 0.045534 -0.602516 H -1.572545 -1.460010 -1.371440 C -3.486046 -0.444225 -1.138084 O -3.729891 0.785469 -1.136193 N -4.457522 -1.265737 -1.508496 H -4.219411 -2.231042 -1.649716 C -5.605640 -0.613272 -2.097938 H -5.500559 -0.010043 -2.998109 H -6.306489 -1.394032 -2.420939 H -6.094750 -0.069386 -1.301923 NMA-30water-NPT-pos-1_09061 FINAL SINGLE POINT ENERGY -248.221061735319 Magnitude (Debye) : 3.98358 C -2.181553 -0.844589 -0.743483 H -2.159374 -1.315838 0.206355 H -1.577952 0.043122 -0.612109 H -1.552158 -1.435582 -1.363039 C -3.490831 -0.437439 -1.139006 O -3.724364 0.787149 -1.142865 N -4.454889 -1.261024 -1.504276 H -4.259604 -2.244884 -1.651921 C -5.604760 -0.611340 -2.095980 H -5.484414 -0.008619 -3.005474 H -6.321904 -1.384186 -2.440286 H -6.082052 -0.066687 -1.294489 NMA-30water-NPT-pos-1_09062 FINAL SINGLE POINT ENERGY -248.220720040378 Magnitude (Debye) : 3.97151 C -2.177406 -0.845742 -0.749271 H -2.150830 -1.321072 0.202111 H -1.568278 0.044540 -0.620287 H -1.532674 -1.420136 -1.364566 C -3.496471 -0.428953 -1.140484 O -3.718963 0.789125 -1.149689 N -4.452254 -1.256850 -1.500502 H -4.302420 -2.257858 -1.655904 C -5.605244 -0.610565 -2.094455 H -5.460507 -0.006506 -3.007901 H -6.334513 -1.373627 -2.455522 H -6.072113 -0.059059 -1.288091 NMA-30water-NPT-pos-1_09063 FINAL SINGLE POINT ENERGY -248.221406478542 Magnitude (Debye) : 3.94614 C -2.171523 -0.846817 -0.754291 H -2.145445 -1.332387 0.206876 H -1.560870 0.048971 -0.626568 H -1.514329 -1.414673 -1.377011 C -3.502326 -0.419291 -1.142435 O -3.713760 0.791667 -1.156652 N -4.449921 -1.253588 -1.497326 H -4.346023 -2.265793 -1.660053 C -5.607033 -0.610781 -2.093485 H -5.429956 -0.004487 -3.003636 H -6.342609 -1.361418 -2.465353 H -6.065144 -0.046872 -1.283899 NMA-30water-NPT-pos-1_09064 FINAL SINGLE POINT ENERGY -248.222485301976 Magnitude (Debye) : 3.91087 C -2.163952 -0.847861 -0.758414 H -2.143114 -1.347561 0.216196 H -1.556752 0.055007 -0.630605 H -1.499367 -1.417763 -1.398598 C -3.507766 -0.409062 -1.144761 O -3.708839 0.795067 -1.163745 N -4.448213 -1.251464 -1.494853 H -4.388167 -2.266238 -1.662983 C -5.609979 -0.611721 -2.093029 H -5.394200 -0.002964 -2.992078 H -6.345799 -1.347726 -2.469395 H -6.060924 -0.031082 -1.283390 NMA-30water-NPT-pos-1_09065 FINAL SINGLE POINT ENERGY -248.223258001130 Magnitude (Debye) : 3.87102 C -2.154750 -0.849072 -0.761574 H -2.143524 -1.363839 0.224516 H -1.556349 0.061115 -0.632201 H -1.491054 -1.426477 -1.425763 C -3.512239 -0.398910 -1.147369 O -3.704288 0.799606 -1.170967 N -4.447439 -1.250487 -1.493124 H -4.426487 -2.259226 -1.663740 C -5.613841 -0.613043 -2.092915 H -5.354892 -0.001913 -2.973857 H -6.345087 -1.333844 -2.468244 H -6.059041 -0.012962 -1.287883 NMA-30water-NPT-pos-1_09066 FINAL SINGLE POINT ENERGY -248.223560107016 Magnitude (Debye) : 3.83375 C -2.144084 -0.850670 -0.763808 H -2.146154 -1.378865 0.227142 H -1.559326 0.066057 -0.631295 H -1.492266 -1.437567 -1.454528 C -3.515322 -0.389452 -1.150182 O -3.700190 0.805507 -1.178327 N -4.447832 -1.250440 -1.492101 H -4.458845 -2.247375 -1.661879 C -5.618286 -0.614368 -2.092900 H -5.313783 -0.000972 -2.950655 H -6.342672 -1.321972 -2.463391 H -6.059125 0.006191 -1.298098 NMA-30water-NPT-pos-1_09067 FINAL SINGLE POINT ENERGY -248.223729552330 Magnitude (Debye) : 3.80716 C -2.132283 -0.852812 -0.765256 H -2.150325 -1.391202 0.221296 H -1.564600 0.069151 -0.627934 H -1.504564 -1.448289 -1.481534 C -3.516733 -0.381197 -1.153137 O -3.696600 0.812885 -1.185833 N -4.449517 -1.250911 -1.491668 H -4.483625 -2.235337 -1.657438 C -5.622926 -0.615324 -2.092738 H -5.272657 0.000351 -2.924844 H -6.341340 -1.314647 -2.456882 H -6.060992 0.025311 -1.313894 NMA-30water-NPT-pos-1_09068 FINAL SINGLE POINT ENERGY -248.224263640606 Magnitude (Debye) : 3.79918 C -2.119826 -0.855548 -0.766136 H -2.155311 -1.400545 0.206474 H -1.570515 0.070334 -0.622254 H -1.527888 -1.456805 -1.504593 C -3.516333 -0.374483 -1.156191 O -3.693537 0.821711 -1.193494 N -4.452495 -1.251405 -1.491647 H -4.499869 -2.228338 -1.650725 C -5.627386 -0.615626 -2.092269 H -5.233329 0.002426 -2.899011 H -6.343405 -1.313783 -2.450717 H -6.064716 0.043714 -1.334230 NMA-30water-NPT-pos-1_09069 FINAL SINGLE POINT ENERGY -248.225154603191 Magnitude (Debye) : 3.81442 C -2.107289 -0.858797 -0.766727 H -2.160450 -1.407785 0.184469 H -1.575145 0.069984 -0.614481 H -1.560622 -1.462353 -1.522966 C -3.514108 -0.369428 -1.159314 O -3.690976 0.831801 -1.201312 N -4.456663 -1.251523 -1.491839 H -4.507188 -2.229861 -1.641970 C -5.631401 -0.615153 -2.091487 H -5.197677 0.005291 -2.875530 H -6.349563 -1.319636 -2.446198 H -6.070594 0.061130 -1.357338 NMA-30water-NPT-pos-1_09070 FINAL SINGLE POINT ENERGY -248.225568626029 Magnitude (Debye) : 3.85025 C -2.095279 -0.862324 -0.767335 H -2.165276 -1.414919 0.159081 H -1.576665 0.068569 -0.604947 H -1.599859 -1.465285 -1.537447 C -3.510154 -0.365929 -1.162488 O -3.688852 0.842824 -1.209278 N -4.461836 -1.251107 -1.492051 H -4.505558 -2.239679 -1.631056 C -5.634852 -0.613967 -2.090540 H -5.167610 0.008582 -2.856283 H -6.358449 -1.330419 -2.443615 H -6.079021 0.077586 -1.381077 NMA-30water-NPT-pos-1_09071 FINAL SINGLE POINT ENERGY -248.224783866009 Magnitude (Debye) : 3.89746 C -2.084365 -0.865758 -0.768234 H -2.169581 -1.424659 0.135299 H -1.573672 0.066260 -0.594117 H -1.641880 -1.466910 -1.550193 C -3.504654 -0.363696 -1.165699 O -3.687061 0.854346 -1.217372 N -4.467763 -1.250246 -1.492099 H -4.495285 -2.253891 -1.617610 C -5.637740 -0.612257 -2.089672 H -5.144933 0.011646 -2.842583 H -6.367281 -1.342953 -2.442487 H -6.090270 0.093140 -1.403400 NMA-30water-NPT-pos-1_09072 FINAL SINGLE POINT ENERGY -248.223383514303 Magnitude (Debye) : 3.94457 C -2.075015 -0.868686 -0.769594 H -2.173355 -1.439518 0.117650 H -1.565389 0.062689 -0.582580 H -1.682851 -1.469016 -1.564062 C -3.497869 -0.362308 -1.168941 O -3.685473 0.865882 -1.225568 N -4.474132 -1.249141 -1.491807 H -4.477164 -2.266952 -1.601367 C -5.640126 -0.610235 -2.089126 H -5.131124 0.013755 -2.835226 H -6.373079 -1.353854 -2.442076 H -6.104264 0.107570 -1.422788 NMA-30water-NPT-pos-1_09073 FINAL SINGLE POINT ENERGY -248.222573259193 Magnitude (Debye) : 3.98200 C -2.067562 -0.870831 -0.771415 H -2.176547 -1.460564 0.108184 H -1.551670 0.056986 -0.571015 H -1.719642 -1.473023 -1.581387 C -3.490128 -0.361284 -1.172207 O -3.683950 0.876940 -1.233837 N -4.480581 -1.247940 -1.490998 H -4.452576 -2.273997 -1.582448 C -5.642098 -0.608051 -2.089075 H -5.127120 0.014315 -2.834600 H -6.373693 -1.360559 -2.441817 H -6.120429 0.120179 -1.438484 NMA-30water-NPT-pos-1_09074 FINAL SINGLE POINT ENERGY -248.222765018040 Magnitude (Debye) : 4.00459 C -2.062197 -0.872210 -0.773564 H -2.178845 -1.486662 0.105478 H -1.532890 0.048042 -0.560121 H -1.750360 -1.479120 -1.602670 C -3.481803 -0.360143 -1.175496 O -3.682358 0.887072 -1.242151 N -4.486730 -1.246647 -1.489507 H -4.423376 -2.272290 -1.561414 C -5.643738 -0.605766 -2.089597 H -5.133170 0.012999 -2.840765 H -6.368341 -1.361894 -2.441541 H -6.137725 0.129858 -1.450451 NMA-30water-NPT-pos-1_09075 FINAL SINGLE POINT ENERGY -248.223403229997 Magnitude (Debye) : 4.01143 C -2.058987 -0.873125 -0.775884 H -2.179705 -1.514905 0.105574 H -1.509775 0.034849 -0.550535 H -1.774298 -1.486037 -1.626175 C -3.473280 -0.358441 -1.178804 O -3.680572 0.895900 -1.250487 N -4.492207 -1.245087 -1.487195 H -4.391632 -2.261769 -1.539162 C -5.645098 -0.603354 -2.090679 H -5.148791 0.009784 -2.853498 H -6.357749 -1.358272 -2.441533 H -6.154835 0.135394 -1.459107 NMA-30water-NPT-pos-1_09076 FINAL SINGLE POINT ENERGY -248.223843192692 Magnitude (Debye) : 4.00495 C -2.057909 -0.874036 -0.778295 H -2.178615 -1.541838 0.103946 H -1.483247 0.016771 -0.542781 H -1.791471 -1.491650 -1.648739 C -3.464930 -0.355807 -1.182125 O -3.678480 0.903130 -1.258829 N -4.496680 -1.242917 -1.483967 H -4.359297 -2.244950 -1.516750 C -5.646175 -0.600738 -2.092249 H -5.172833 0.004920 -2.872295 H -6.344009 -1.351607 -2.442484 H -6.170442 0.135867 -1.465010 NMA-30water-NPT-pos-1_09077 FINAL SINGLE POINT ENERGY -248.224251010503 Magnitude (Debye) : 3.98962 C -2.058871 -0.875383 -0.780806 H -2.175349 -1.564591 0.097073 H -1.454338 -0.006323 -0.537234 H -1.802185 -1.493907 -1.667127 C -3.457089 -0.351955 -1.185450 O -3.675991 0.908568 -1.267168 N -4.499894 -1.239693 -1.479778 H -4.327950 -2.226175 -1.495221 C -5.646914 -0.597827 -2.094213 H -5.203648 -0.001173 -2.896329 H -6.330113 -1.344903 -2.445303 H -6.183503 0.130961 -1.468603 NMA-30water-NPT-pos-1_09078 FINAL SINGLE POINT ENERGY -248.225246366443 Magnitude (Debye) : 3.96990 C -2.061722 -0.877480 -0.783491 H -2.170092 -1.581514 0.083197 H -1.424140 -0.034055 -0.534105 H -1.806826 -1.491515 -1.679095 C -3.450039 -0.346699 -1.188766 O -3.673037 0.912122 -1.275503 N -4.501673 -1.234985 -1.474642 H -4.298765 -2.210023 -1.475471 C -5.647249 -0.594579 -2.096510 H -5.239301 -0.008035 -2.924389 H -6.319083 -1.341381 -2.450729 H -6.193447 0.121112 -1.470082 NMA-30water-NPT-pos-1_09079 FINAL SINGLE POINT ENERGY -248.227153800171 Magnitude (Debye) : 3.94792 C -2.066253 -0.880455 -0.786454 H -2.163453 -1.592458 0.062517 H -1.393794 -0.065611 -0.533449 H -1.805806 -1.484245 -1.683929 C -3.443995 -0.339966 -1.192056 O -3.669573 0.913809 -1.283832 N -4.501906 -1.228529 -1.468622 H -4.272775 -2.199259 -1.458213 C -5.647154 -0.591076 -2.099168 H -5.277796 -0.015304 -2.954839 H -6.312839 -1.343262 -2.458818 H -6.200255 0.107471 -1.469371 NMA-30water-NPT-pos-1_09080 FINAL SINGLE POINT ENERGY -248.229280975406 Magnitude (Debye) : 3.92268 C -2.072205 -0.884230 -0.789815 H -2.156405 -1.598833 0.037125 H -1.364478 -0.099850 -0.535150 H -1.799542 -1.472964 -1.682591 C -3.439093 -0.331810 -1.195298 O -3.665578 0.913758 -1.292161 N -4.500514 -1.220316 -1.461815 H -4.251222 -2.193603 -1.444032 C -5.646698 -0.587567 -2.102324 H -5.317216 -0.022775 -2.985650 H -6.311420 -1.350853 -2.468566 H -6.204418 0.091690 -1.466214 NMA-30water-NPT-pos-1_09081 FINAL SINGLE POINT ENERGY -248.230551819540 Magnitude (Debye) : 3.89147 C -2.079282 -0.888539 -0.793694 H -2.150168 -1.603449 0.010661 H -1.337394 -0.135409 -0.538915 H -1.788451 -1.459471 -1.677560 C -3.435381 -0.322428 -1.198462 O -3.661047 0.912211 -1.300496 N -4.497452 -1.210550 -1.454346 H -4.235554 -2.190293 -1.433425 C -5.646040 -0.584431 -2.106188 H -5.355779 -0.030369 -3.014584 H -6.313119 -1.362585 -2.478032 H -6.206731 0.075557 -1.460386 NMA-30water-NPT-pos-1_09082 FINAL SINGLE POINT ENERGY -248.230748810178 Magnitude (Debye) : 3.85229 C -2.087175 -0.893004 -0.798188 H -2.146022 -1.609881 -0.012544 H -1.313702 -0.170783 -0.544242 H -1.772995 -1.446127 -1.672278 C -3.432821 -0.312160 -1.201513 O -3.656003 0.909525 -1.308848 N -4.492741 -1.199528 -1.446366 H -4.227017 -2.185826 -1.426753 C -5.645379 -0.582075 -2.110952 H -5.391837 -0.038006 -3.039524 H -6.315395 -1.375944 -2.484911 H -6.207982 0.060576 -1.451997 NMA-30water-NPT-pos-1_09083 FINAL SINGLE POINT ENERGY -248.230626094995 Magnitude (Debye) : 3.80644 C -2.095580 -0.897292 -0.803337 H -2.145089 -1.621205 -0.028985 H -1.294437 -0.204405 -0.550413 H -1.753850 -1.435216 -1.670140 C -3.431290 -0.301494 -1.204404 O -3.650486 0.906173 -1.317238 N -4.486507 -1.187521 -1.438056 H -4.226193 -2.177578 -1.424140 C -5.644912 -0.580825 -2.116685 H -5.423886 -0.045466 -3.058839 H -6.315872 -1.388556 -2.487178 H -6.208640 0.047638 -1.441757 NMA-30water-NPT-pos-1_09084 FINAL SINGLE POINT ENERGY -248.230687404303 Magnitude (Debye) : 3.75964 C -2.104190 -0.901286 -0.809084 H -2.148157 -1.638486 -0.037607 H -1.280421 -0.234740 -0.556528 H -1.732217 -1.428223 -1.673233 C -3.430594 -0.291044 -1.207084 O -3.644563 0.902722 -1.325695 N -4.478999 -1.174718 -1.429625 H -4.232752 -2.164678 -1.425423 C -5.644795 -0.580870 -2.123274 H -5.450590 -0.052291 -3.071708 H -6.312976 -1.398913 -2.483531 H -6.208724 0.036939 -1.431046 NMA-30water-NPT-pos-1_09085 FINAL SINGLE POINT ENERGY -248.230586698787 Magnitude (Debye) : 3.72150 C -2.112687 -0.905176 -0.815300 H -2.155637 -1.660169 -0.040325 H -1.272208 -0.260404 -0.561586 H -1.710077 -1.425400 -1.681536 C -3.430477 -0.281496 -1.209496 O -3.638313 0.899810 -1.334262 N -4.470575 -1.161212 -1.421303 H -4.245464 -2.148218 -1.430176 C -5.645117 -0.582248 -2.130420 H -5.470840 -0.057782 -3.078286 H -6.306196 -1.406695 -2.473575 H -6.207920 0.028185 -1.421691 NMA-30water-NPT-pos-1_09086 FINAL SINGLE POINT ENERGY -248.229708933911 Magnitude (Debye) : 3.70346 C -2.120745 -0.909360 -0.821840 H -2.167601 -1.682911 -0.040946 H -1.270057 -0.280283 -0.564622 H -1.690063 -1.425919 -1.693172 C -3.430649 -0.273525 -1.211585 O -3.631819 0.898077 -1.342987 N -4.461688 -1.147037 -1.413323 H -4.262454 -2.130840 -1.437785 C -5.645876 -0.584869 -2.137685 H -5.483829 -0.061088 -3.079670 H -6.296101 -1.412828 -2.457844 H -6.205881 0.020935 -1.415549 NMA-30water-NPT-pos-1_09087 FINAL SINGLE POINT ENERGY -248.228293896258 Magnitude (Debye) : 3.71604 C -2.128070 -0.914276 -0.828590 H -2.183839 -1.703097 -0.043475 H -1.273957 -0.293633 -0.564835 H -1.674936 -1.428439 -1.705440 C -3.430812 -0.267671 -1.213311 O -3.625160 0.898089 -1.351915 N -4.452842 -1.132247 -1.405910 H -4.281625 -2.115644 -1.447541 C -5.646970 -0.588534 -2.144572 H -5.489125 -0.061411 -3.077615 H -6.284172 -1.419293 -2.437661 H -6.202512 0.014930 -1.414055 NMA-30water-NPT-pos-1_09088 FINAL SINGLE POINT ENERGY -248.227211774021 Magnitude (Debye) : 3.76488 C -2.134434 -0.920250 -0.835476 H -2.203904 -1.718010 -0.050852 H -1.283662 -0.300152 -0.561687 H -1.666940 -1.431672 -1.715894 C -3.430677 -0.264218 -1.214659 O -3.618383 0.900246 -1.361075 N -4.444551 -1.117027 -1.399269 H -4.301094 -2.104612 -1.458661 C -5.648206 -0.592975 -2.150619 H -5.486726 -0.058313 -3.074004 H -6.272376 -1.428631 -2.414854 H -6.198155 0.010282 -1.417899 NMA-30water-NPT-pos-1_09089 FINAL SINGLE POINT ENERGY -248.227031542455 Magnitude (Debye) : 3.84813 C -2.139709 -0.927416 -0.842449 H -2.227182 -1.726406 -0.064384 H -1.298762 -0.300034 -0.554955 H -1.667336 -1.434727 -1.723030 C -3.429980 -0.263102 -1.215652 O -3.611498 0.904715 -1.370465 N -4.437310 -1.101769 -1.393580 H -4.319399 -2.097453 -1.470236 C -5.649341 -0.597912 -2.155501 H -5.477087 -0.052052 -3.070236 H -6.262451 -1.443012 -2.391338 H -6.193624 0.007513 -1.426900 NMA-30water-NPT-pos-1_09090 FINAL SINGLE POINT ENERGY -248.227512269474 Magnitude (Debye) : 3.95622 C -2.143863 -0.935685 -0.849471 H -2.252977 -1.728693 -0.083593 H -1.318757 -0.294004 -0.544760 H -1.676164 -1.437278 -1.726609 C -3.428495 -0.263893 -1.216362 O -3.604464 0.911409 -1.380047 N -4.431576 -1.087032 -1.388998 H -4.335407 -2.091810 -1.481201 C -5.650143 -0.603123 -2.159086 H -5.461112 -0.043776 -3.066810 H -6.255126 -1.463146 -2.368699 H -6.190094 0.007435 -1.440099 NMA-30water-NPT-pos-1_09091 FINAL SINGLE POINT ENERGY -248.227787422529 Magnitude (Debye) : 4.07450 C -2.146959 -0.944747 -0.856501 H -2.280627 -1.726881 -0.106314 H -1.343088 -0.283315 -0.531567 H -1.692213 -1.439608 -1.727744 C -3.426052 -0.265871 -1.216905 O -3.597205 0.920020 -1.389742 N -4.427751 -1.073413 -1.385643 H -4.348150 -2.084671 -1.490416 C -5.650452 -0.608494 -2.161420 H -5.440085 -0.035414 -3.063352 H -6.249764 -1.487654 -2.348019 H -6.188858 0.010892 -1.456087 NMA-30water-NPT-pos-1_09092 FINAL SINGLE POINT ENERGY -248.227268947029 Magnitude (Debye) : 4.18730 C -2.149130 -0.954106 -0.863475 H -2.309622 -1.724232 -0.129110 H -1.371122 -0.269691 -0.516144 H -1.713177 -1.442561 -1.728764 C -3.422564 -0.268156 -1.217438 O -3.589618 0.930091 -1.399446 N -4.426150 -1.061397 -1.383581 H -4.356777 -2.073925 -1.496861 C -5.650186 -0.613997 -2.162646 H -5.415526 -0.029274 -3.059045 H -6.244724 -1.513452 -2.329968 H -6.190973 0.018388 -1.473488 NMA-30water-NPT-pos-1_09093 FINAL SINGLE POINT ENERGY -248.226213008321 Magnitude (Debye) : 4.28178 C -2.150560 -0.963187 -0.870285 H -2.339616 -1.724374 -0.148205 H -1.402044 -0.255170 -0.499479 H -1.736086 -1.447308 -1.732682 C -3.418064 -0.269866 -1.218151 O -3.581592 0.941096 -1.409041 N -4.426957 -1.051249 -1.382812 H -4.360612 -2.059315 -1.499820 C -5.649341 -0.619614 -2.162905 H -5.389024 -0.027515 -3.053184 H -6.238184 -1.536869 -2.315011 H -6.196908 0.029729 -1.491440 NMA-30water-NPT-pos-1_09094 FINAL SINGLE POINT ENERGY -248.225388497857 Magnitude (Debye) : 4.35042 C -2.151466 -0.971516 -0.876765 H -2.370208 -1.729894 -0.160920 H -1.434721 -0.241860 -0.482638 H -1.758036 -1.454838 -1.742113 C -3.412729 -0.270238 -1.219248 O -3.573030 0.952511 -1.418409 N -4.430186 -1.042974 -1.383251 H -4.359239 -2.042654 -1.498996 C -5.647962 -0.625271 -2.162278 H -5.362062 -0.031710 -3.045617 H -6.228867 -1.554813 -2.303551 H -6.206345 0.043851 -1.509814 NMA-30water-NPT-pos-1_09095 FINAL SINGLE POINT ENERGY -248.225132772586 Magnitude (Debye) : 4.39160 C -2.152074 -0.978891 -0.882716 H -2.400559 -1.741102 -0.166903 H -1.467601 -0.231646 -0.466594 H -1.776962 -1.465295 -1.757918 C -3.406881 -0.268718 -1.220939 O -3.563853 0.963863 -1.427447 N -4.435667 -1.036344 -1.384734 H -4.352545 -2.027301 -1.494504 C -5.646133 -0.630806 -2.160785 H -5.335887 -0.042590 -3.036948 H -6.216454 -1.565548 -2.295972 H -6.218252 0.058970 -1.529055 NMA-30water-NPT-pos-1_09096 FINAL SINGLE POINT ENERGY -248.225066266397 Magnitude (Debye) : 4.40767 C -2.152623 -0.985436 -0.887984 H -2.429209 -1.755969 -0.168189 H -1.498710 -0.225920 -0.452064 H -1.792024 -1.477618 -1.778460 C -3.400952 -0.264977 -1.223421 O -3.554007 0.974757 -1.436070 N -4.443053 -1.031006 -1.387021 H -4.340746 -2.016828 -1.486715 C -5.643952 -0.635986 -2.158417 H -5.311433 -0.059982 -3.028527 H -6.201684 -1.569044 -2.292647 H -6.231198 0.073018 -1.549773 NMA-30water-NPT-pos-1_09097 FINAL SINGLE POINT ENERGY -248.224743035422 Magnitude (Debye) : 4.40213 C -2.153355 -0.991492 -0.892514 H -2.454331 -1.771259 -0.168057 H -1.525797 -0.225434 -0.439421 H -1.803365 -1.489825 -1.800141 C -3.395426 -0.258914 -1.226867 O -3.543464 0.984889 -1.444216 N -4.451852 -1.026642 -1.389826 H -4.324482 -2.013137 -1.476046 C -5.641508 -0.640538 -2.155193 H -5.289296 -0.082926 -3.022250 H -6.186256 -1.566972 -2.293910 H -6.243745 0.084161 -1.572322 NMA-30water-NPT-pos-1_09098 FINAL SINGLE POINT ENERGY -248.224258713556 Magnitude (Debye) : 4.37750 C -2.154511 -0.997431 -0.896356 H -2.474248 -1.783911 -0.169652 H -1.546597 -0.230306 -0.428696 H -1.811540 -1.499740 -1.818817 C -3.390768 -0.250618 -1.231404 O -3.532222 0.994054 -1.451848 N -4.461456 -1.023095 -1.392832 H -4.304973 -2.015181 -1.462854 C -5.638879 -0.644197 -2.151211 H -5.269808 -0.109949 -3.020156 H -6.172499 -1.562294 -2.300016 H -6.254769 0.091221 -1.596542 NMA-30water-NPT-pos-1_09099 FINAL SINGLE POINT ENERGY -248.224076647846 Magnitude (Debye) : 4.33528 C -2.156307 -1.003516 -0.899619 H -2.487868 -1.791934 -0.175086 H -1.559162 -0.240209 -0.419706 H -1.817050 -1.505672 -1.831144 C -3.387371 -0.240348 -1.237104 O -3.520297 1.002145 -1.458951 N -4.471190 -1.020364 -1.395702 H -4.284064 -2.019396 -1.447520 C -5.636132 -0.646767 -2.146692 H -5.253209 -0.139453 -3.023892 H -6.162766 -1.558325 -2.311034 H -6.263682 0.093917 -1.621691 NMA-30water-NPT-pos-1_09100 FINAL SINGLE POINT ENERGY -248.224810148952 Magnitude (Debye) : 4.27739 C -2.158906 -1.009809 -0.902422 H -2.494935 -1.794792 -0.185056 H -1.562187 -0.254650 -0.412250 H -1.820102 -1.506802 -1.835375 C -3.385514 -0.228494 -1.243972 O -3.507721 1.009148 -1.465533 N -4.480362 -1.018499 -1.398094 H -4.263981 -2.021506 -1.430594 C -5.633354 -0.648204 -2.142014 H -5.239843 -0.170075 -3.034155 H -6.158645 -1.557406 -2.326653 H -6.270520 0.092928 -1.646536 NMA-30water-NPT-pos-1_09101 FINAL SINGLE POINT ENERGY -248.226300922923 Magnitude (Debye) : 4.20715 C -2.162395 -1.016143 -0.904860 H -2.496108 -1.793501 -0.198759 H -1.555262 -0.273238 -0.406310 H -1.820533 -1.503307 -1.831667 C -3.385341 -0.215559 -1.251935 O -3.494536 1.015142 -1.471623 N -4.488342 -1.017482 -1.399688 H -4.246863 -2.018359 -1.412804 C -5.630669 -0.648672 -2.137716 H -5.230287 -0.200874 -3.050359 H -6.160331 -1.559829 -2.345952 H -6.275890 0.089748 -1.669557 NMA-30water-NPT-pos-1_09102 FINAL SINGLE POINT ENERGY -248.227764186425 Magnitude (Debye) : 4.12970 C -2.166766 -1.022122 -0.906982 H -2.492919 -1.790516 -0.214016 H -1.538983 -0.295802 -0.402144 H -1.817818 -1.496309 -1.822062 C -3.386857 -0.202141 -1.260847 O -3.480795 1.020285 -1.477271 N -4.494622 -1.017151 -1.400216 H -4.234291 -2.008991 -1.394952 C -5.628239 -0.648525 -2.134438 H -5.225278 -0.231252 -3.070727 H -6.166640 -1.563833 -2.367312 H -6.280724 0.086310 -1.689250 NMA-30water-NPT-pos-1_09103 FINAL SINGLE POINT ENERGY -248.228515691491 Magnitude (Debye) : 4.05222 C -2.171927 -1.027198 -0.908793 H -2.487524 -1.789270 -0.227727 H -1.514891 -0.322311 -0.400240 H -1.811182 -1.487663 -1.810085 C -3.389944 -0.188903 -1.270493 O -3.466567 1.024815 -1.482545 N -4.498870 -1.017183 -1.399503 H -4.226963 -1.994959 -1.377734 C -5.626248 -0.648191 -2.132820 H -5.225474 -0.260710 -3.092763 H -6.175620 -1.566653 -2.388611 H -6.285853 0.084412 -1.704482 NMA-30water-NPT-pos-1_09104 FINAL SINGLE POINT ENERGY -248.228758479412 Magnitude (Debye) : 3.98432 C -2.177729 -1.030815 -0.910254 H -2.482159 -1.793129 -0.236867 H -1.485254 -0.352661 -0.401124 H -1.799908 -1.479477 -1.799785 C -3.394374 -0.176543 -1.280609 O -3.451933 1.029021 -1.487531 N -4.500964 -1.017105 -1.397486 H -4.224576 -1.980043 -1.361593 C -5.624885 -0.648041 -2.133377 H -5.231175 -0.288628 -3.113900 H -6.185332 -1.565809 -2.407600 H -6.291508 0.085118 -1.714796 NMA-30water-NPT-pos-1_09105 FINAL SINGLE POINT ENERGY -248.229147805605 Magnitude (Debye) : 3.93768 C -2.183995 -1.032625 -0.911309 H -2.478418 -1.803894 -0.239883 H -1.452735 -0.386435 -0.405134 H -1.783898 -1.473422 -1.794244 C -3.399840 -0.165746 -1.290898 O -3.436990 1.033217 -1.492322 N -4.500978 -1.016380 -1.394222 H -4.226050 -1.969140 -1.346665 C -5.624338 -0.648298 -2.136400 H -5.242121 -0.314152 -3.132096 H -6.194417 -1.559996 -2.422286 H -6.297042 0.088422 -1.720509 NMA-30water-NPT-pos-1_09106 FINAL SINGLE POINT ENERGY -248.229765368508 Magnitude (Debye) : 3.92375 C -2.190523 -1.032645 -0.911919 H -2.476797 -1.820733 -0.237633 H -1.420049 -0.422765 -0.412261 H -1.764248 -1.470129 -1.794242 C -3.405983 -0.157107 -1.301061 O -3.421840 1.037693 -1.497006 N -4.499135 -1.014550 -1.389871 H -4.230149 -1.966177 -1.332883 C -5.624761 -0.649013 -2.141922 H -5.257422 -0.336225 -3.146243 H -6.202380 -1.549444 -2.431209 H -6.301070 0.093394 -1.722572 NMA-30water-NPT-pos-1_09107 FINAL SINGLE POINT ENERGY -248.229780742566 Magnitude (Debye) : 3.95011 C -2.197075 -1.031249 -0.912108 H -2.476857 -1.840477 -0.233024 H -1.389653 -0.460298 -0.422078 H -1.743395 -1.469104 -1.798107 C -3.412408 -0.151059 -1.310821 O -3.406585 1.042655 -1.501657 N -4.495734 -1.011414 -1.384667 H -4.236207 -1.971864 -1.320200 C -5.626232 -0.650096 -2.149721 H -5.275615 -0.353686 -3.156377 H -6.209651 -1.535908 -2.433587 H -6.301950 0.098672 -1.722258 NMA-30water-NPT-pos-1_09108 FINAL SINGLE POINT ENERGY -248.228411368571 Magnitude (Debye) : 4.01755 C -2.203385 -1.029000 -0.911969 H -2.477818 -1.859036 -0.229668 H -1.363524 -0.497274 -0.433769 H -1.724599 -1.469227 -1.802844 C -3.418702 -0.147796 -1.319942 O -3.391322 1.048190 -1.506321 N -4.491113 -1.007079 -1.378884 H -4.244338 -1.983053 -1.308749 C -5.628719 -0.651364 -2.159365 H -5.294845 -0.365444 -3.163651 H -6.217464 -1.522359 -2.429339 H -6.298349 0.103042 -1.720827 NMA-30water-NPT-pos-1_09109 FINAL SINGLE POINT ENERGY -248.225780312199 Magnitude (Debye) : 4.11993 C -2.209196 -1.026471 -0.911645 H -2.479071 -1.872835 -0.230575 H -1.343002 -0.531666 -0.446217 H -1.711098 -1.469379 -1.805625 C -3.424445 -0.147231 -1.328244 O -3.376145 1.054231 -1.511016 N -4.485659 -1.001859 -1.372822 H -4.254960 -1.994412 -1.298795 C -5.632079 -0.652608 -2.170291 H -5.313153 -0.370689 -3.170012 H -6.227467 -1.512288 -2.418944 H -6.289647 0.105855 -1.719275 NMA-30water-NPT-pos-1_09110 FINAL SINGLE POINT ENERGY -248.222984589165 Magnitude (Debye) : 4.24603 C -2.214302 -1.024118 -0.911295 H -2.480424 -1.879675 -0.237424 H -1.328731 -0.561355 -0.458121 H -1.705386 -1.468858 -1.804773 C -3.429209 -0.149006 -1.335595 O -3.361140 1.060575 -1.515730 N -4.479819 -0.996112 -1.366799 H -4.268175 -2.000883 -1.290548 C -5.636083 -0.653669 -2.181913 H -5.328842 -0.369148 -3.177534 H -6.241003 -1.508573 -2.403151 H -6.276107 0.107220 -1.718180 NMA-30water-NPT-pos-1_09111 FINAL SINGLE POINT ENERGY -248.220754334046 Magnitude (Debye) : 4.38197 C -2.218578 -1.022220 -0.911071 H -2.482156 -1.879085 -0.250312 H -1.320681 -0.584321 -0.468146 H -1.708803 -1.467523 -1.800140 C -3.432563 -0.152534 -1.341912 O -3.346386 1.066906 -1.520429 N -4.474088 -0.990116 -1.361139 H -4.283480 -1.999410 -1.284007 C -5.640481 -0.654519 -2.193735 H -5.340822 -0.361318 -3.187570 H -6.258255 -1.512247 -2.382688 H -6.258829 0.107996 -1.717663 NMA-30water-NPT-pos-1_09112 FINAL SINGLE POINT ENERGY -248.218884612483 Magnitude (Debye) : 4.51366 C -2.221984 -1.020849 -0.911105 H -2.484983 -1.872394 -0.267755 H -1.318301 -0.598853 -0.475105 H -1.721361 -1.465801 -1.793100 C -3.434099 -0.157087 -1.347146 O -3.331959 1.072851 -1.525066 N -4.468978 -0.984009 -1.356159 H -4.299801 -1.989690 -1.278900 C -5.645053 -0.655275 -2.205428 H -5.348805 -0.348559 -3.200109 H -6.277812 -1.521896 -2.358202 H -6.239517 0.109565 -1.717481 NMA-30water-NPT-pos-1_09113 FINAL SINGLE POINT ENERGY -248.216640408777 Magnitude (Debye) : 4.62879 C -2.224551 -1.019872 -0.911498 H -2.489966 -1.862541 -0.286884 H -1.320770 -0.603759 -0.478147 H -1.741768 -1.464606 -1.786301 C -3.433455 -0.161890 -1.351281 O -3.317926 1.078033 -1.529588 N -4.464977 -0.977769 -1.352151 H -4.315684 -1.974221 -1.274702 C -5.649638 -0.656142 -2.216806 H -5.353248 -0.332961 -3.213765 H -6.297030 -1.534211 -2.330460 H -6.220066 0.113406 -1.717261 NMA-30water-NPT-pos-1_09114 FINAL SINGLE POINT ENERGY -248.214191900275 Magnitude (Debye) : 4.71820 C -2.226358 -1.019001 -0.912305 H -2.498300 -1.853438 -0.304009 H -1.327308 -0.598568 -0.476942 H -1.767699 -1.465135 -1.783118 C -3.430365 -0.166212 -1.354324 O -3.304348 1.082109 -1.533950 N -4.462496 -0.971231 -1.349368 H -4.329594 -1.957646 -1.270723 C -5.654122 -0.657283 -2.227746 H -5.355081 -0.316989 -3.226396 H -6.312985 -1.545291 -2.300561 H -6.202088 0.120553 -1.716852 NMA-30water-NPT-pos-1_09115 FINAL SINGLE POINT ENERGY -248.212684394780 Magnitude (Debye) : 4.77591 C -2.227493 -1.017921 -0.913515 H -2.510885 -1.848626 -0.315696 H -1.337426 -0.583676 -0.471799 H -1.796384 -1.468484 -1.786661 C -3.424701 -0.169442 -1.356309 O -3.291275 1.084805 -1.538113 N -4.461829 -0.964177 -1.348005 H -4.340241 -1.945087 -1.266285 C -5.658429 -0.658732 -2.238098 H -5.355375 -0.303051 -3.235968 H -6.323377 -1.551885 -2.269958 H -6.186563 0.131133 -1.716620 NMA-30water-NPT-pos-1_09116 FINAL SINGLE POINT ENERGY -248.213147818901 Magnitude (Debye) : 4.79787 C -2.228035 -1.016476 -0.915056 H -2.527739 -1.849596 -0.320079 H -1.351003 -0.560374 -0.463651 H -1.825398 -1.475077 -1.798433 C -3.416506 -0.171152 -1.357291 O -3.278739 1.085931 -1.542051 N -4.463105 -0.956485 -1.348184 H -4.346907 -1.939621 -1.260973 C -5.662490 -0.660350 -2.247635 H -5.355057 -0.293142 -3.241252 H -6.327090 -1.552171 -2.240292 H -6.173782 0.144279 -1.717510 NMA-30water-NPT-pos-1_09117 FINAL SINGLE POINT ENERGY -248.214971198639 Magnitude (Debye) : 4.78115 C -2.228048 -1.014784 -0.916828 H -2.547638 -1.854904 -0.317572 H -1.368126 -0.530716 -0.453890 H -1.853205 -1.484234 -1.817351 C -3.406016 -0.171117 -1.357349 O -3.266749 1.085392 -1.545745 N -4.466274 -0.948243 -1.349935 H -4.349584 -1.940453 -1.254840 C -5.666222 -0.661857 -2.256058 H -5.354731 -0.288618 -3.242196 H -6.324421 -1.546085 -2.213164 H -6.163581 0.158452 -1.720816 NMA-30water-NPT-pos-1_09118 FINAL SINGLE POINT ENERGY -248.216657527403 Magnitude (Debye) : 4.72502 C -2.227602 -1.013190 -0.918750 H -2.568329 -1.860932 -0.310372 H -1.388802 -0.497236 -0.444093 H -1.879090 -1.494257 -1.839928 C -3.393650 -0.169320 -1.356582 O -3.255292 1.083189 -1.549187 N -4.471119 -0.939711 -1.353205 H -4.348869 -1.943474 -1.248413 C -5.669506 -0.662885 -2.263041 H -5.354604 -0.290110 -3.240004 H -6.317060 -1.535344 -2.189896 H -6.155677 0.172006 -1.727780 NMA-30water-NPT-pos-1_09119 FINAL SINGLE POINT ENERGY -248.217538713989 Magnitude (Debye) : 4.63277 C -2.226779 -1.012101 -0.920780 H -2.587208 -1.863601 -0.301280 H -1.412669 -0.462603 -0.435734 H -1.902664 -1.503024 -1.861566 C -3.379981 -0.165925 -1.355112 O -3.244333 1.079421 -1.552378 N -4.477290 -0.931168 -1.357872 H -4.345710 -1.943615 -1.242484 C -5.672174 -0.663047 -2.268285 H -5.354484 -0.297574 -3.236936 H -6.307812 -1.523133 -2.171353 H -6.149933 0.183710 -1.739233 NMA-30water-NPT-pos-1_09120 FINAL SINGLE POINT ENERGY -248.218212413174 Magnitude (Debye) : 4.51203 C -2.225681 -1.011829 -0.922891 H -2.602002 -1.859795 -0.292661 H -1.438819 -0.429297 -0.429951 H -1.923414 -1.508689 -1.878054 C -3.365683 -0.161241 -1.353070 O -3.233817 1.074274 -1.555327 N -4.484352 -0.922781 -1.363766 H -4.341162 -1.937074 -1.237843 C -5.674042 -0.662008 -2.271578 H -5.353916 -0.310486 -3.235804 H -6.299952 -1.513289 -2.157878 H -6.146490 0.193078 -1.755392 NMA-30water-NPT-pos-1_09121 FINAL SINGLE POINT ENERGY -248.219624068830 Magnitude (Debye) : 4.37329 C -2.224411 -1.012515 -0.925047 H -2.611205 -1.848082 -0.285891 H -1.465778 -0.399365 -0.427427 H -1.940532 -1.510152 -1.886611 C -3.351477 -0.155679 -1.350603 O -3.223675 1.068025 -1.558058 N -4.491838 -0.914552 -1.370693 H -4.336179 -1.922494 -1.235063 C -5.674966 -0.659585 -2.272848 H -5.352439 -0.328169 -3.239175 H -6.296178 -1.508928 -2.149430 H -6.145776 0.200479 -1.775836 NMA-30water-NPT-pos-1_09122 FINAL SINGLE POINT ENERGY -248.221798972267 Magnitude (Debye) : 4.22822 C -2.223063 -1.014105 -0.927188 H -2.614295 -1.828912 -0.281138 H -1.491599 -0.374265 -0.428360 H -1.952928 -1.507286 -1.886371 C -3.338065 -0.149724 -1.347855 O -3.213829 1.061024 -1.560609 N -4.499298 -0.906317 -1.378446 H -4.331460 -1.901258 -1.234374 C -5.674907 -0.655821 -2.272204 H -5.349911 -0.350131 -3.248415 H -6.297540 -1.511015 -2.145843 H -6.148427 0.207020 -1.799639 NMA-30water-NPT-pos-1_09123 FINAL SINGLE POINT ENERGY -248.223588121427 Magnitude (Debye) : 4.08893 C -2.221701 -1.016348 -0.929226 H -2.611792 -1.804557 -0.277296 H -1.514067 -0.354801 -0.432514 H -1.959320 -1.500999 -1.878507 C -3.326082 -0.143904 -1.344965 O -3.204201 1.053686 -1.563036 N -4.506336 -0.897782 -1.386817 H -4.327344 -1.877155 -1.235613 C -5.673954 -0.650984 -2.269951 H -5.346733 -0.376203 -3.263044 H -6.303083 -1.517856 -2.146970 H -6.155087 0.214203 -1.825638 NMA-30water-NPT-pos-1_09124 FINAL SINGLE POINT ENERGY -248.224060445409 Magnitude (Debye) : 3.96802 C -2.220350 -1.018833 -0.931046 H -2.605148 -1.778781 -0.272122 H -1.530951 -0.341157 -0.439322 H -1.958366 -1.493151 -1.866043 C -3.316064 -0.138763 -1.342056 O -3.194711 1.046464 -1.565408 N -4.512626 -0.888600 -1.395598 H -4.323857 -1.855264 -1.238331 C -5.672298 -0.645471 -2.266565 H -5.343813 -0.406352 -3.280809 H -6.310473 -1.525944 -2.152573 H -6.166122 0.223364 -1.852783 NMA-30water-NPT-pos-1_09125 FINAL SINGLE POINT ENERGY -248.223617128799 Magnitude (Debye) : 3.87780 C -2.219010 -1.021068 -0.932516 H -2.596343 -1.756028 -0.262767 H -1.540292 -0.333015 -0.448023 H -1.948867 -1.486227 -1.853162 C -3.308426 -0.134824 -1.339237 O -3.185294 1.039814 -1.567805 N -4.517908 -0.878513 -1.404567 H -4.320997 -1.839948 -1.242071 C -5.670202 -0.639662 -2.262617 H -5.342278 -0.440319 -3.298472 H -6.317099 -1.531457 -2.162090 H -6.181276 0.235066 -1.880433 NMA-30water-NPT-pos-1_09126 FINAL SINGLE POINT ENERGY -248.223529352102 Magnitude (Debye) : 3.82789 C -2.217669 -1.022641 -0.933495 H -2.587109 -1.740001 -0.246937 H -1.540698 -0.329762 -0.457829 H -1.930135 -1.482641 -1.843780 C -3.303453 -0.132537 -1.336606 O -3.175895 1.034154 -1.570305 N -4.521957 -0.867498 -1.413472 H -4.319135 -1.832695 -1.246745 C -5.667981 -0.633809 -2.258686 H -5.343094 -0.477340 -3.312858 H -6.320963 -1.531489 -2.174501 H -6.199464 0.248736 -1.908437 NMA-30water-NPT-pos-1_09127 FINAL SINGLE POINT ENERGY -248.224433109752 Magnitude (Debye) : 3.82304 C -2.216317 -1.023395 -0.933857 H -2.578093 -1.732179 -0.224313 H -1.531617 -0.330751 -0.468091 H -1.902500 -1.483818 -1.839698 C -3.301296 -0.132226 -1.334258 O -3.166478 1.029809 -1.572966 N -4.524561 -0.855804 -1.422032 H -4.319181 -1.831440 -1.252768 C -5.665968 -0.628005 -2.255291 H -5.346778 -0.516092 -3.321701 H -6.321138 -1.524693 -2.188340 H -6.218839 0.262826 -1.936958 NMA-30water-NPT-pos-1_09128 FINAL SINGLE POINT ENERGY -248.225625870797 Magnitude (Debye) : 3.86282 C -2.214909 -1.023495 -0.933518 H -2.568614 -1.731367 -0.197163 H -1.513539 -0.335530 -0.478437 H -1.867710 -1.489602 -1.839562 C -3.301961 -0.134019 -1.332295 O -3.157021 1.026959 -1.575814 N -4.525535 -0.843850 -1.429963 H -4.322270 -1.831972 -1.260787 C -5.664467 -0.622198 -2.252848 H -5.353248 -0.554822 -3.324130 H -6.317930 -1.511494 -2.201797 H -6.237171 0.275417 -1.966155 NMA-30water-NPT-pos-1_09129 FINAL SINGLE POINT ENERGY -248.226142819418 Magnitude (Debye) : 3.94298 C -2.213321 -1.023318 -0.932436 H -2.557237 -1.734646 -0.169509 H -1.488051 -0.343936 -0.488824 H -1.828815 -1.498515 -1.839618 C -3.305309 -0.137814 -1.330826 O -3.147524 1.025619 -1.578837 N -4.524764 -0.832065 -1.437034 H -4.329248 -1.830118 -1.271254 C -5.663698 -0.616238 -2.251645 H -5.361809 -0.591584 -3.320828 H -6.312826 -1.493981 -2.212874 H -6.252348 0.284939 -1.995946 NMA-30water-NPT-pos-1_09130 FINAL SINGLE POINT ENERGY -248.225661351105 Magnitude (Debye) : 4.05757 C -2.211337 -1.023278 -0.930599 H -2.542612 -1.738832 -0.145584 H -1.457673 -0.355974 -0.499452 H -1.789536 -1.508574 -1.835599 C -3.311043 -0.143274 -1.329968 O -3.138014 1.025629 -1.581983 N -4.522250 -0.820781 -1.443096 H -4.340328 -1.823321 -1.284140 C -5.663763 -0.609936 -2.251835 H -5.371258 -0.624531 -3.313902 H -6.308216 -1.475478 -2.219565 H -6.262829 0.290732 -2.025913 NMA-30water-NPT-pos-1_09131 FINAL SINGLE POINT ENERGY -248.224534916355 Magnitude (Debye) : 4.19908 C -2.208697 -1.023690 -0.928001 H -2.524034 -1.741528 -0.128597 H -1.425455 -0.371542 -0.510558 H -1.753486 -1.518085 -1.824372 C -3.318710 -0.149857 -1.329829 O -3.128546 1.026697 -1.585170 N -4.518145 -0.810188 -1.448106 H -4.355001 -1.811317 -1.298870 C -5.664645 -0.603136 -2.253438 H -5.380107 -0.652196 -3.306423 H -6.306750 -1.459638 -2.220070 H -6.267930 0.293330 -2.055344 NMA-30water-NPT-pos-1_09132 FINAL SINGLE POINT ENERGY -248.223117612093 Magnitude (Debye) : 4.35852 C -2.205158 -1.024721 -0.924656 H -2.501612 -1.741584 -0.120098 H -1.394452 -0.390125 -0.522193 H -1.723571 -1.526112 -1.804746 C -3.327686 -0.156890 -1.330491 O -3.119203 1.028441 -1.588302 N -4.512762 -0.800340 -1.452121 H -4.372157 -1.796153 -1.314405 C -5.666244 -0.595819 -2.256379 H -5.386923 -0.673707 -3.301621 H -6.310347 -1.449091 -2.213011 H -6.267933 0.294483 -2.083338 NMA-30water-NPT-pos-1_09133 FINAL SINGLE POINT ENERGY -248.221271794981 Magnitude (Debye) : 4.52498 C -2.200565 -1.026376 -0.920600 H -2.476249 -1.739227 -0.119753 H -1.367200 -0.410600 -0.534055 H -1.701616 -1.532667 -1.777672 C -3.337192 -0.163636 -1.331987 O -3.110081 1.030451 -1.591281 N -4.506568 -0.791196 -1.455287 H -4.390339 -1.781556 -1.329457 C -5.668433 -0.588174 -2.260546 H -5.390718 -0.688860 -3.301846 H -6.319278 -1.444233 -2.197679 H -6.263969 0.296878 -2.108958 NMA-30water-NPT-pos-1_09134 FINAL SINGLE POINT ENERGY -248.218532397023 Magnitude (Debye) : 4.68610 C -2.194897 -1.028508 -0.915910 H -2.449514 -1.735995 -0.125354 H -1.345330 -0.431212 -0.545444 H -1.688165 -1.538762 -1.746133 C -3.346323 -0.169378 -1.334295 O -3.101284 1.032342 -1.594022 N -4.500160 -0.782724 -1.457806 H -4.408089 -1.771512 -1.342779 C -5.671106 -0.580583 -2.265840 H -5.391244 -0.697996 -3.307749 H -6.331974 -1.442972 -2.174243 H -6.257606 0.303474 -2.131407 NMA-30water-NPT-pos-1_09135 FINAL SINGLE POINT ENERGY -248.214847714736 Magnitude (Debye) : 4.82763 C -2.188293 -1.030843 -0.910693 H -2.423432 -1.734458 -0.133149 H -1.329377 -0.449733 -0.555342 H -1.682454 -1.546301 -1.714755 C -3.354121 -0.173480 -1.337344 O -3.092916 1.033791 -1.596461 N -4.494206 -0.775019 -1.459901 H -4.424236 -1.768308 -1.353465 C -5.674202 -0.573482 -2.272191 H -5.389055 -0.701799 -3.318130 H -6.345734 -1.441644 -2.143828 H -6.250183 0.316511 -2.150197 NMA-30water-NPT-pos-1_09136 FINAL SINGLE POINT ENERGY -248.211185935500 Magnitude (Debye) : 4.93351 C -2.181041 -1.033049 -0.905065 H -2.400102 -1.737468 -0.138745 H -1.318825 -0.463789 -0.562596 H -1.682738 -1.557660 -1.688935 C -3.359665 -0.175448 -1.341020 O -3.085067 1.034559 -1.598559 N -4.489370 -0.768369 -1.461782 H -4.437970 -1.771213 -1.361084 C -5.677701 -0.567186 -2.279523 H -5.385299 -0.701118 -3.330540 H -6.357784 -1.436399 -2.108372 H -6.242127 0.336525 -2.165234 NMA-30water-NPT-pos-1_09137 FINAL SINGLE POINT ENERGY -248.209244506543 Magnitude (Debye) : 4.98814 C -2.173499 -1.034879 -0.899126 H -2.381184 -1.746895 -0.138651 H -1.312440 -0.471321 -0.566200 H -1.687123 -1.574787 -1.673260 C -3.362190 -0.174991 -1.345187 O -3.077797 1.034504 -1.600297 N -4.486214 -0.763178 -1.463627 H -4.448730 -1.776949 -1.365603 C -5.681606 -0.561768 -2.287712 H -5.381377 -0.696885 -3.342252 H -6.366119 -1.424302 -2.070297 H -6.232735 0.361996 -2.176783 NMA-30water-NPT-pos-1_09138 FINAL SINGLE POINT ENERGY -248.210137394426 Magnitude (Debye) : 4.98074 C -2.165992 -1.036335 -0.892957 H -2.367465 -1.762381 -0.131778 H -1.308820 -0.471098 -0.565589 H -1.694634 -1.597988 -1.669666 C -3.361213 -0.172065 -1.349707 O -3.071131 1.033580 -1.601673 N -4.485096 -0.759797 -1.465567 H -4.456097 -1.781501 -1.367184 C -5.685897 -0.557057 -2.296564 H -5.378623 -0.690103 -3.351127 H -6.369942 -1.403923 -2.032119 H -6.220587 0.389921 -2.185338 NMA-30water-NPT-pos-1_09139 FINAL SINGLE POINT ENERGY -248.213266844078 Magnitude (Debye) : 4.90918 C -2.158722 -1.037710 -0.886647 H -2.358809 -1.781134 -0.119734 H -1.306997 -0.463101 -0.560841 H -1.705666 -1.625248 -1.676558 C -3.356605 -0.166898 -1.354445 O -3.065059 1.031838 -1.602699 N -4.486104 -0.758370 -1.467686 H -4.459806 -1.781897 -1.366046 C -5.690486 -0.552706 -2.305817 H -5.378073 -0.681853 -3.356166 H -6.369808 -1.375525 -1.996077 H -6.204249 0.416911 -2.191486 NMA-30water-NPT-pos-1_09140 FINAL SINGLE POINT ENERGY -248.217018541553 Magnitude (Debye) : 4.78106 C -2.151765 -1.039449 -0.880310 H -2.354466 -1.799001 -0.105717 H -1.306788 -0.448635 -0.552713 H -1.721354 -1.652756 -1.689705 C -3.348606 -0.159986 -1.359276 O -3.059532 1.029427 -1.603408 N -4.489041 -0.758770 -1.470024 H -4.459801 -1.777207 -1.362382 C -5.695185 -0.548286 -2.315163 H -5.380331 -0.673293 -3.357718 H -6.367567 -1.340977 -1.963818 H -6.182842 0.440231 -2.195793 NMA-30water-NPT-pos-1_09141 FINAL SINGLE POINT ENERGY -248.220046197890 Magnitude (Debye) : 4.61225 C -2.145140 -1.041939 -0.874068 H -2.353500 -1.811951 -0.092989 H -1.308707 -0.430059 -0.542457 H -1.742522 -1.676251 -1.704088 C -3.337753 -0.152048 -1.364073 O -3.054468 1.026589 -1.603846 N -4.493481 -0.760613 -1.472582 H -4.456258 -1.768786 -1.356329 C -5.699708 -0.543368 -2.324270 H -5.385541 -0.665618 -3.357375 H -6.366071 -1.303359 -1.936221 H -6.156292 0.458458 -2.198742 NMA-30water-NPT-pos-1_09142 FINAL SINGLE POINT ENERGY -248.221850639203 Magnitude (Debye) : 4.42348 C -2.138874 -1.045363 -0.868038 H -2.355087 -1.817138 -0.083838 H -1.313524 -0.410274 -0.531522 H -1.769039 -1.692262 -1.715465 C -3.324762 -0.143957 -1.368698 O -3.049755 1.023653 -1.604082 N -4.498867 -0.763344 -1.475345 H -4.449554 -1.759821 -1.347967 C -5.703712 -0.537615 -2.332822 H -5.393475 -0.660001 -3.357551 H -6.368562 -1.266200 -1.913463 H -6.125331 0.471748 -2.200705 NMA-30water-NPT-pos-1_09143 FINAL SINGLE POINT ENERGY -248.222899129538 Magnitude (Debye) : 4.23625 C -2.133053 -1.049667 -0.862325 H -2.358699 -1.813376 -0.079110 H -1.321720 -0.392127 -0.521250 H -1.799688 -1.698820 -1.721219 C -3.310420 -0.136642 -1.373002 O -3.045261 1.020999 -1.604201 N -4.504622 -0.766374 -1.478285 H -4.440230 -1.754094 -1.337404 C -5.706874 -0.530874 -2.340535 H -5.403741 -0.657487 -3.360720 H -6.377729 -1.232376 -1.895450 H -6.091326 0.481787 -2.201942 NMA-30water-NPT-pos-1_09144 FINAL SINGLE POINT ENERGY -248.223589416351 Magnitude (Debye) : 4.06891 C -2.127833 -1.054565 -0.857024 H -2.364212 -1.801268 -0.078084 H -1.333094 -0.377912 -0.512653 H -1.832335 -1.695760 -1.720714 C -3.295500 -0.130989 -1.376837 O -3.040856 1.019023 -1.604299 N -4.510220 -0.769257 -1.481367 H -4.429012 -1.754126 -1.324970 C -5.708970 -0.523236 -2.347192 H -5.416066 -0.658852 -3.368453 H -6.394746 -1.203134 -1.882424 H -6.055985 0.491358 -2.202638 NMA-30water-NPT-pos-1_09145 FINAL SINGLE POINT ENERGY -248.223695116610 Magnitude (Debye) : 3.93445 C -2.123433 -1.059589 -0.852216 H -2.371954 -1.783069 -0.078575 H -1.346596 -0.369033 -0.506276 H -1.864207 -1.684766 -1.715386 C -3.280701 -0.127734 -1.380076 O -3.036425 1.018068 -1.604463 N -4.515222 -0.771811 -1.484538 H -4.416903 -1.759717 -1.311440 C -5.709922 -0.514991 -2.352663 H -5.430477 -0.664446 -3.380664 H -6.418843 -1.177824 -1.875295 H -6.020955 0.503491 -2.203001 NMA-30water-NPT-pos-1_09146 FINAL SINGLE POINT ENERGY -248.222892436117 Magnitude (Debye) : 3.84045 C -2.120107 -1.064155 -0.847945 H -2.382648 -1.762214 -0.077364 H -1.360363 -0.365844 -0.502160 H -1.892252 -1.669162 -1.708552 C -3.266618 -0.127357 -1.382637 O -3.031885 1.018353 -1.604755 N -4.519265 -0.774104 -1.487720 H -4.405210 -1.768081 -1.298053 C -5.709785 -0.506495 -2.356917 H -5.447254 -0.674089 -3.395489 H -6.447687 -1.154488 -1.875360 H -5.987421 0.520288 -2.203398 NMA-30water-NPT-pos-1_09147 FINAL SINGLE POINT ENERGY -248.221687759187 Magnitude (Debye) : 3.79025 C -2.118117 -1.067696 -0.844194 H -2.397136 -1.742355 -0.071190 H -1.371950 -0.367691 -0.499875 H -1.913629 -1.653243 -1.704595 C -3.253733 -0.130008 -1.384501 O -3.027192 1.019914 -1.605194 N -4.522061 -0.776334 -1.490826 H -4.395398 -1.775436 -1.286254 C -5.708704 -0.498006 -2.360016 H -5.466656 -0.687078 -3.409926 H -6.478243 -1.130814 -1.883660 H -5.955899 0.541958 -2.204475 NMA-30water-NPT-pos-1_09148 FINAL SINGLE POINT ENERGY -248.221269057436 Magnitude (Debye) : 3.78327 C -2.117695 -1.069855 -0.840887 H -2.415840 -1.726021 -0.058252 H -1.378757 -0.373213 -0.498660 H -1.926279 -1.640977 -1.707220 C -3.242412 -0.135486 -1.385718 O -3.022340 1.022585 -1.605752 N -4.523394 -0.778686 -1.493789 H -4.388815 -1.778771 -1.277296 C -5.706860 -0.489596 -2.362076 H -5.488608 -0.702328 -3.420836 H -6.507622 -1.104906 -1.900416 H -5.926332 0.566671 -2.207126 NMA-30water-NPT-pos-1_09149 FINAL SINGLE POINT ENERGY -248.222018059145 Magnitude (Debye) : 3.81497 C -2.119016 -1.070630 -0.837946 H -2.438213 -1.713702 -0.039376 H -1.378642 -0.380909 -0.497682 H -1.929368 -1.634537 -1.717316 C -3.232913 -0.143285 -1.386396 O -3.017357 1.026019 -1.606359 N -4.523122 -0.781246 -1.496575 H -4.386428 -1.776914 -1.271928 C -5.704407 -0.481170 -2.363230 H -5.512504 -0.718596 -3.425847 H -6.533672 -1.075687 -1.924752 H -5.898377 0.591360 -2.212313 NMA-30water-NPT-pos-1_09150 FINAL SINGLE POINT ENERGY -248.223049468440 Magnitude (Debye) : 3.87743 C -2.122138 -1.070340 -0.835351 H -2.462650 -1.704085 -0.017843 H -1.370643 -0.389836 -0.496372 H -1.923368 -1.633701 -1.732078 C -3.225400 -0.152686 -1.386683 O -3.012292 1.029754 -1.606914 N -4.521174 -0.783958 -1.499191 H -4.388665 -1.770868 -1.270237 C -5.701431 -0.472537 -2.363604 H -5.537179 -0.734709 -3.423923 H -6.555311 -1.043022 -1.954699 H -5.871682 0.612898 -2.220839 NMA-30water-NPT-pos-1_09151 FINAL SINGLE POINT ENERGY -248.223201751936 Magnitude (Debye) : 3.96150 C -2.126953 -1.069428 -0.833129 H -2.486954 -1.695158 0.002016 H -1.355490 -0.400065 -0.494672 H -1.909756 -1.636599 -1.746268 C -3.219953 -0.162868 -1.386746 O -3.007201 1.033279 -1.607310 N -4.517555 -0.786642 -1.501685 H -4.395389 -1.763586 -1.271658 C -5.697924 -0.463485 -2.363303 H -5.561006 -0.749756 -3.415578 H -6.572645 -1.007622 -1.987379 H -5.846016 0.629089 -2.233184 NMA-30water-NPT-pos-1_09152 FINAL SINGLE POINT ENERGY -248.222261339849 Magnitude (Debye) : 4.05897 C -2.133172 -1.068277 -0.831307 H -2.508993 -1.685284 0.016367 H -1.335575 -0.412564 -0.493022 H -1.890573 -1.640982 -1.754446 C -3.216588 -0.173011 -1.386752 O -3.002144 1.036107 -1.607446 N -4.512341 -0.789043 -1.504131 H -4.406033 -1.759069 -1.275186 C -5.693805 -0.453846 -2.362404 H -5.582095 -0.763224 -3.402764 H -6.586825 -0.970789 -2.019358 H -5.821297 0.639240 -2.249453 NMA-30water-NPT-pos-1_09153 FINAL SINGLE POINT ENERGY -248.220946092209 Magnitude (Debye) : 4.16315 C -2.140372 -1.067139 -0.829878 H -2.527215 -1.673763 0.022836 H -1.314311 -0.428557 -0.492076 H -1.868041 -1.645142 -1.752626 C -3.215269 -0.182371 -1.386861 O -2.997191 1.037821 -1.607249 N -4.505675 -0.790952 -1.506603 H -4.419856 -1.760719 -1.279812 C -5.688964 -0.443549 -2.360959 H -5.598546 -0.775036 -3.388400 H -6.599546 -0.933982 -2.047140 H -5.797543 0.644348 -2.269414 NMA-30water-NPT-pos-1_09154 FINAL SINGLE POINT ENERGY -248.220063129789 Magnitude (Debye) : 4.26763 C -2.148072 -1.066144 -0.828817 H -2.540915 -1.660988 0.020898 H -1.295226 -0.448780 -0.492352 H -1.844270 -1.648313 -1.738977 C -3.215914 -0.190335 -1.387211 O -2.992417 1.038106 -1.606674 N -4.497757 -0.792327 -1.509146 H -4.436157 -1.769481 -1.285014 C -5.683321 -0.432664 -2.359012 H -5.608746 -0.785453 -3.375529 H -6.612225 -0.898320 -2.067717 H -5.774793 0.646948 -2.292586 NMA-30water-NPT-pos-1_09155 FINAL SINGLE POINT ENERGY -248.219845309825 Magnitude (Debye) : 4.36488 C -2.155814 -1.065325 -0.828092 H -2.550335 -1.648388 0.011921 H -1.281155 -0.473002 -0.493956 H -1.821026 -1.650779 -1.713962 C -3.218390 -0.196447 -1.387912 O -2.987898 1.036757 -1.605705 N -4.488838 -0.793348 -1.511760 H -4.454243 -1.783101 -1.290943 C -5.676882 -0.421408 -2.356630 H -5.611613 -0.794826 -3.366301 H -6.625165 -0.864214 -2.079022 H -5.753007 0.650503 -2.318372 NMA-30water-NPT-pos-1_09156 FINAL SINGLE POINT ENERGY -248.219978128856 Magnitude (Debye) : 4.44645 C -2.163229 -1.064634 -0.827683 H -2.556628 -1.638218 -0.001057 H -1.273699 -0.499856 -0.496452 H -1.799524 -1.653861 -1.680209 C -3.222495 -0.200421 -1.389036 O -2.983709 1.033684 -1.604349 N -4.479233 -0.794325 -1.514427 H -4.473232 -1.797215 -1.298144 C -5.669747 -0.410081 -2.353932 H -5.606773 -0.803299 -3.361218 H -6.637219 -0.831345 -2.080124 H -5.731982 0.658269 -2.346188 NMA-30water-NPT-pos-1_09157 FINAL SINGLE POINT ENERGY -248.220194080776 Magnitude (Debye) : 4.50438 C -2.170096 -1.063973 -0.827561 H -2.561595 -1.633091 -0.013970 H -1.272981 -0.526959 -0.498850 H -1.780313 -1.659747 -1.642084 C -3.227954 -0.202149 -1.390609 O -2.979923 1.028915 -1.602632 N -4.469316 -0.795565 -1.517141 H -4.491957 -1.807344 -1.307094 C -5.662078 -0.398936 -2.351094 H -5.594609 -0.810657 -3.359079 H -6.646162 -0.798965 -2.071158 H -5.711328 0.671898 -2.375481 NMA-30water-NPT-pos-1_09158 FINAL SINGLE POINT ENERGY -248.220666524550 Magnitude (Debye) : 4.53287 C -2.176379 -1.063260 -0.827662 H -2.567101 -1.635147 -0.022972 H -1.277713 -0.551239 -0.499717 H -1.763374 -1.670997 -1.604763 C -3.234420 -0.201696 -1.392606 O -2.976600 1.022586 -1.600598 N -4.459503 -0.797250 -1.519927 H -4.509064 -1.810536 -1.317881 C -5.654032 -0.388069 -2.348317 H -5.576189 -0.816405 -3.357609 H -6.649491 -0.766309 -2.053079 H -5.690528 0.690574 -2.405626 NMA-30water-NPT-pos-1_09159 FINAL SINGLE POINT ENERGY -248.221756452827 Magnitude (Debye) : 4.52956 C -2.182203 -1.062548 -0.827865 H -2.574306 -1.645035 -0.025977 H -1.285645 -0.569499 -0.497436 H -1.748610 -1.689559 -1.572708 C -3.241483 -0.199303 -1.394946 O -2.973784 1.014937 -1.598303 N -4.450212 -0.799383 -1.522847 H -4.523238 -1.806218 -1.330104 C -5.645690 -0.377389 -2.345796 H -5.553128 -0.820011 -3.354371 H -6.645220 -0.732902 -2.027359 H -5.669062 0.711349 -2.435761 NMA-30water-NPT-pos-1_09160 FINAL SINGLE POINT ENERGY -248.223206258730 Magnitude (Debye) : 4.49684 C -2.187762 -1.062114 -0.828009 H -2.583184 -1.661347 -0.023495 H -1.294462 -0.579160 -0.490639 H -1.736540 -1.715565 -1.548177 C -3.248705 -0.195372 -1.397499 O -2.971490 1.006305 -1.595818 N -4.441826 -0.801777 -1.525988 H -4.533435 -1.796413 -1.342915 C -5.637023 -0.366692 -2.343678 H -5.527404 -0.821179 -3.347547 H -6.632423 -0.698697 -1.995698 H -5.646535 0.730442 -2.464761 NMA-30water-NPT-pos-1_09161 FINAL SINGLE POINT ENERGY -248.224263592837 Magnitude (Debye) : 4.44280 C -2.193168 -1.062423 -0.827930 H -2.592722 -1.681020 -0.018085 H -1.302880 -0.578990 -0.478704 H -1.728612 -1.746762 -1.530795 C -3.255662 -0.190456 -1.400088 O -2.969708 0.997118 -1.593227 N -4.434654 -0.804087 -1.529443 H -4.539061 -1.785351 -1.355182 C -5.627899 -0.355754 -2.342039 H -5.501167 -0.820043 -3.336426 H -6.611484 -0.664069 -1.959765 H -5.622743 0.744634 -2.491368 NMA-30water-NPT-pos-1_09162 FINAL SINGLE POINT ENERGY -248.224557557052 Magnitude (Debye) : 4.38019 C -2.198387 -1.063976 -0.827482 H -2.601585 -1.700408 -0.012927 H -1.311324 -0.569479 -0.462075 H -1.726730 -1.779131 -1.518481 C -3.261995 -0.185233 -1.402515 O -2.968404 0.987881 -1.590634 N -4.428923 -0.805903 -1.533300 H -4.540006 -1.778179 -1.365784 C -5.618131 -0.344406 -2.340874 H -5.476572 -0.817276 -3.321585 H -6.584050 -0.629700 -1.921028 H -5.597662 0.752195 -2.514418 NMA-30water-NPT-pos-1_09163 FINAL SINGLE POINT ENERGY -248.224304926647 Magnitude (Debye) : 4.32222 C -2.203270 -1.067140 -0.826524 H -2.608721 -1.716325 -0.010560 H -1.321687 -0.552664 -0.442198 H -1.732398 -1.808225 -1.508844 C -3.267436 -0.180464 -1.404570 O -2.967528 0.979150 -1.588151 N -4.424784 -0.806917 -1.537603 H -4.536432 -1.778697 -1.374032 C -5.607531 -0.332589 -2.340097 H -5.455630 -0.814067 -3.304779 H -6.552670 -0.596386 -1.880679 H -5.571383 0.753292 -2.533053 NMA-30water-NPT-pos-1_09164 FINAL SINGLE POINT ENERGY -248.223925635291 Magnitude (Debye) : 4.27765 C -2.207653 -1.072056 -0.824929 H -2.613698 -1.726673 -0.012198 H -1.336347 -0.531506 -0.421097 H -1.746077 -1.830416 -1.500200 C -3.271813 -0.176923 -1.406059 O -2.967012 0.971482 -1.585888 N -4.422309 -0.807072 -1.542328 H -4.528484 -1.787201 -1.380009 C -5.595975 -0.320375 -2.339546 H -5.440102 -0.811946 -3.288525 H -6.520138 -0.564801 -1.839749 H -5.544008 0.749995 -2.546885 NMA-30water-NPT-pos-1_09165 FINAL SINGLE POINT ENERGY -248.223641309393 Magnitude (Debye) : 4.24917 C -2.211450 -1.078608 -0.822597 H -2.616822 -1.730729 -0.017521 H -1.357099 -0.509175 -0.400849 H -1.766935 -1.843678 -1.492043 C -3.275040 -0.175308 -1.406818 O -2.966782 0.965371 -1.583937 N -4.421492 -0.806590 -1.547388 H -4.516261 -1.800271 -1.384542 C -5.583457 -0.307986 -2.339006 H -5.431475 -0.812404 -3.275375 H -6.488758 -0.535283 -1.799378 H -5.515565 0.745880 -2.556054 NMA-30water-NPT-pos-1_09166 FINAL SINGLE POINT ENERGY -248.223644195135 Magnitude (Debye) : 4.23508 C -2.214701 -1.086446 -0.819480 H -2.619124 -1.729202 -0.024727 H -1.384477 -0.488454 -0.383160 H -1.792897 -1.847929 -1.485186 C -3.277086 -0.176130 -1.406737 O -2.966778 0.961178 -1.582358 N -4.422224 -0.805833 -1.552655 H -4.500102 -1.812725 -1.388816 C -5.570116 -0.295755 -2.338266 H -5.431002 -0.816376 -3.267031 H -6.459869 -0.507733 -1.761068 H -5.485980 0.745111 -2.561154 NMA-30water-NPT-pos-1_09167 FINAL SINGLE POINT ENERGY -248.224126454271 Magnitude (Debye) : 4.23215 C -2.217576 -1.095033 -0.815576 H -2.622224 -1.724073 -0.030848 H -1.417513 -0.471344 -0.369108 H -1.820919 -1.844997 -1.481642 C -3.277958 -0.179625 -1.405772 O -2.966966 0.959062 -1.581172 N -4.424282 -0.805142 -1.557997 H -4.480838 -1.820038 -1.393940 C -5.556207 -0.284034 -2.337184 H -5.439682 -0.823770 -3.263665 H -6.433867 -0.481649 -1.726710 H -5.455155 0.750961 -2.562950 NMA-30water-NPT-pos-1_09168 FINAL SINGLE POINT ENERGY -248.225102369892 Magnitude (Debye) : 4.23737 C -2.220344 -1.103744 -0.810924 H -2.627976 -1.718084 -0.032469 H -1.453800 -0.458820 -0.359006 H -1.847520 -1.838079 -1.484147 C -3.277674 -0.185708 -1.403945 O -2.967345 0.958949 -1.580355 N -4.427330 -0.804731 -1.563296 H -4.459803 -1.819871 -1.400677 C -5.542045 -0.273060 -2.335743 H -5.458115 -0.833313 -3.263822 H -6.410624 -0.456271 -1.698301 H -5.423139 0.764326 -2.562022 NMA-30water-NPT-pos-1_09169 FINAL SINGLE POINT ENERGY -248.226488389870 Magnitude (Debye) : 4.24882 C -2.223337 -1.112056 -0.805586 H -2.637841 -1.713834 -0.026943 H -1.489799 -0.450756 -0.352373 H -1.869619 -1.830513 -1.495086 C -3.276262 -0.193986 -1.401337 O -2.967945 0.960551 -1.579842 N -4.430944 -0.804652 -1.568454 H -4.438651 -1.812665 -1.409342 C -5.527944 -0.262873 -2.334055 H -5.486260 -0.842844 -3.264970 H -6.389984 -0.430757 -1.677493 H -5.390300 0.783216 -2.558571 NMA-30water-NPT-pos-1_09170 FINAL SINGLE POINT ENERGY -248.227733330104 Magnitude (Debye) : 4.26596 C -2.226890 -1.119752 -0.799652 H -2.652167 -1.712778 -0.013701 H -1.521399 -0.446111 -0.348072 H -1.885420 -1.824185 -1.515008 C -3.273774 -0.203829 -1.398073 O -2.968815 0.963419 -1.579543 N -4.434659 -0.804801 -1.573398 H -4.419103 -1.801539 -1.419832 C -5.514207 -0.253332 -2.332314 H -5.523259 -0.849906 -3.264365 H -6.372115 -0.404319 -1.665187 H -5.357355 0.803664 -2.552552 NMA-30water-NPT-pos-1_09171 FINAL SINGLE POINT ENERGY -248.228150152463 Magnitude (Debye) : 4.28937 C -2.231279 -1.126989 -0.793249 H -2.669862 -1.714804 0.005250 H -1.544752 -0.443483 -0.344687 H -1.894803 -1.818673 -1.541681 C -3.270311 -0.214478 -1.394311 O -2.970019 0.967018 -1.579357 N -4.438025 -0.804981 -1.578075 H -4.402690 -1.791446 -1.431763 C -5.501133 -0.244201 -2.330741 H -5.567444 -0.852336 -3.259823 H -6.357624 -0.376313 -1.661309 H -5.325230 0.821373 -2.543989 NMA-30water-NPT-pos-1_09172 FINAL SINGLE POINT ENERGY -248.227687855691 Magnitude (Debye) : 4.31979 C -2.236659 -1.134135 -0.786515 H -2.688760 -1.718680 0.026116 H -1.557270 -0.441977 -0.341105 H -1.898917 -1.811909 -1.570616 C -3.266029 -0.225141 -1.390227 O -2.971620 0.970807 -1.579184 N -4.440652 -0.805019 -1.582442 H -4.390603 -1.787333 -1.444752 C -5.489021 -0.235235 -2.329522 H -5.616517 -0.848684 -3.250207 H -6.347447 -0.346267 -1.664792 H -5.294824 0.833119 -2.533243 NMA-30water-NPT-pos-1_09173 FINAL SINGLE POINT ENERGY -248.226750353576 Magnitude (Debye) : 4.35579 C -2.243001 -1.141512 -0.779549 H -2.706397 -1.722916 0.044761 H -1.558363 -0.441969 -0.337024 H -1.899390 -1.801675 -1.596653 C -3.261134 -0.235081 -1.385994 O -2.973665 0.974289 -1.578933 N -4.442227 -0.804923 -1.586440 H -4.383711 -1.791743 -1.458723 C -5.478168 -0.226239 -2.328770 H -5.667834 -0.838410 -3.235620 H -6.342532 -0.313866 -1.673776 H -5.266779 0.837529 -2.521119 NMA-30water-NPT-pos-1_09174 FINAL SINGLE POINT ENERGY -248.225661292496 Magnitude (Debye) : 4.39268 C -2.250085 -1.149222 -0.772384 H -2.720719 -1.726461 0.057917 H -1.549491 -0.445177 -0.333009 H -1.897698 -1.786749 -1.615462 C -3.255859 -0.243664 -1.381772 O -2.976178 0.977042 -1.578523 N -4.442522 -0.804954 -1.589993 H -4.382652 -1.803442 -1.473989 C -5.468855 -0.217104 -2.328484 H -5.718732 -0.821932 -3.217359 H -6.343399 -0.278927 -1.685977 H -5.241313 0.835337 -2.508848 NMA-30water-NPT-pos-1_09175 FINAL SINGLE POINT ENERGY -248.224495833289 Magnitude (Debye) : 4.42263 C -2.257554 -1.157143 -0.765008 H -2.730519 -1.729068 0.063847 H -1.533513 -0.453951 -0.330068 H -1.894864 -1.767338 -1.624401 C -3.250457 -0.250394 -1.377699 O -2.979158 0.978745 -1.577882 N -4.441416 -0.805548 -1.593033 H -4.387777 -1.818299 -1.490989 C -5.461352 -0.207820 -2.328540 H -5.766816 -0.800504 -3.197677 H -6.349716 -0.241375 -1.699135 H -5.218143 0.829232 -2.497972 NMA-30water-NPT-pos-1_09176 FINAL SINGLE POINT ENERGY -248.223499883896 Magnitude (Debye) : 4.43716 C -2.264981 -1.164988 -0.757410 H -2.735630 -1.731407 0.062564 H -1.513767 -0.470299 -0.329066 H -1.891360 -1.745041 -1.622845 C -3.245175 -0.254923 -1.373879 O -2.982580 0.979173 -1.576952 N -4.438913 -0.807138 -1.595536 H -4.398961 -1.831512 -1.509923 C -5.455909 -0.198453 -2.328704 H -5.810154 -0.775966 -3.179334 H -6.360074 -0.201269 -1.711364 H -5.196544 0.823210 -2.490134 NMA-30water-NPT-pos-1_09177 FINAL SINGLE POINT ENERGY -248.223069682414 Magnitude (Debye) : 4.42834 C -2.271950 -1.172379 -0.749610 H -2.736944 -1.735031 0.055787 H -1.493281 -0.495167 -0.330295 H -1.887101 -1.722590 -1.612211 C -3.240237 -0.257067 -1.370373 O -2.986401 0.978207 -1.575691 N -4.435146 -0.810002 -1.597537 H -4.415494 -1.839528 -1.530563 C -5.452715 -0.189087 -2.328680 H -5.847302 -0.750352 -3.164983 H -6.372129 -0.158860 -1.721303 H -5.175610 0.821283 -2.486774 NMA-30water-NPT-pos-1_09178 FINAL SINGLE POINT ENERGY -248.223461955279 Magnitude (Debye) : 4.39107 C -2.278104 -1.178909 -0.741666 H -2.736232 -1.742144 0.046563 H -1.474246 -0.528126 -0.333271 H -1.881520 -1.703454 -1.595720 C -3.235823 -0.256815 -1.367191 O -2.990557 0.975823 -1.574072 N -4.430352 -0.814191 -1.599133 H -4.436127 -1.841027 -1.552294 C -5.451849 -0.179717 -2.328190 H -5.877199 -0.725471 -3.156547 H -6.383067 -0.114634 -1.728086 H -5.154729 0.825792 -2.488805 NMA-30water-NPT-pos-1_09179 FINAL SINGLE POINT ENERGY -248.224652060139 Magnitude (Debye) : 4.32483 C -2.283204 -1.184233 -0.733667 H -2.735656 -1.755054 0.038379 H -1.457720 -0.567402 -0.336727 H -1.873848 -1.691218 -1.577653 C -3.232071 -0.254341 -1.364290 O -2.994967 0.972098 -1.572091 N -4.424840 -0.819512 -1.600467 H -4.459279 -1.837165 -1.574269 C -5.453246 -0.170187 -2.327040 H -5.899018 -0.702571 -3.154767 H -6.390218 -0.069326 -1.731226 H -5.134028 0.836246 -2.496398 NMA-30water-NPT-pos-1_09180 FINAL SINGLE POINT ENERGY -248.226437001434 Magnitude (Debye) : 4.23422 C -2.287161 -1.188190 -0.725712 H -2.736965 -1.775239 0.033757 H -1.443551 -0.610165 -0.338763 H -1.863681 -1.688696 -1.561978 C -3.229077 -0.250013 -1.361583 O -2.999548 0.967210 -1.569769 N -4.418967 -0.825569 -1.601714 H -4.483311 -1.831185 -1.595609 C -5.456694 -0.160221 -2.325156 H -5.912112 -0.682238 -3.159087 H -6.391598 -0.023876 -1.730498 H -5.114456 0.849611 -2.508999 NMA-30water-NPT-pos-1_09181 FINAL SINGLE POINT ENERGY -248.228387790810 Magnitude (Debye) : 4.12875 C -2.290029 -1.190917 -0.717915 H -2.740740 -1.802407 0.033014 H -1.430616 -0.653083 -0.337172 H -1.851673 -1.697024 -1.550786 C -3.226908 -0.244381 -1.358949 O -3.004217 0.961440 -1.567152 N -4.413101 -0.831859 -1.603053 H -4.506766 -1.827261 -1.615588 C -5.461870 -0.149537 -2.322580 H -5.916114 -0.664510 -3.167862 H -6.386275 0.020654 -1.725815 H -5.097405 0.861807 -2.525555 NMA-30water-NPT-pos-1_09182 FINAL SINGLE POINT ENERGY -248.229911139396 Magnitude (Debye) : 4.02012 C -2.291931 -1.192848 -0.710402 H -2.746239 -1.834235 0.034168 H -1.417487 -0.693052 -0.329938 H -1.839793 -1.715259 -1.543577 C -3.225604 -0.238157 -1.356247 O -3.008889 0.955168 -1.564305 N -4.407590 -0.837925 -1.604644 H -4.528421 -1.828612 -1.633685 C -5.468356 -0.137952 -2.319438 H -5.911135 -0.649106 -3.178785 H -6.374521 0.063212 -1.717115 H -5.084147 0.869307 -2.544806 NMA-30water-NPT-pos-1_09183 FINAL SINGLE POINT ENERGY -248.230509953914 Magnitude (Debye) : 3.91987 C -2.292951 -1.194573 -0.703296 H -2.751978 -1.867082 0.034095 H -1.403410 -0.727916 -0.315815 H -1.830822 -1.740746 -1.537935 C -3.225182 -0.232163 -1.353325 O -3.013471 0.948848 -1.561300 N -4.402755 -0.843492 -1.606621 H -4.547128 -1.835801 -1.649497 C -5.475665 -0.125449 -2.315890 H -5.897946 -0.635679 -3.189384 H -6.357740 0.102881 -1.704271 H -5.075372 0.870169 -2.565562 NMA-30water-NPT-pos-1_09184 FINAL SINGLE POINT ENERGY -248.230020886973 Magnitude (Debye) : 3.83778 C -2.293073 -1.196652 -0.696686 H -2.756529 -1.897118 0.029976 H -1.389072 -0.756826 -0.294726 H -1.827406 -1.770002 -1.530943 C -3.225641 -0.227249 -1.350035 O -3.017870 0.942967 -1.558214 N -4.398879 -0.848493 -1.609087 H -4.561689 -1.846532 -1.662634 C -5.483284 -0.112190 -2.312091 H -5.878076 -0.624025 -3.197471 H -6.338161 0.138980 -1.687100 H -5.070928 0.864442 -2.586905 NMA-30water-NPT-pos-1_09185 FINAL SINGLE POINT ENERGY -248.228864712410 Magnitude (Debye) : 3.78135 C -2.292192 -1.199495 -0.690606 H -2.759077 -1.921281 0.020265 H -1.376596 -0.780044 -0.267765 H -1.831277 -1.799573 -1.520352 C -3.226967 -0.224203 -1.346252 O -3.022004 0.937988 -1.555114 N -4.396192 -0.852980 -1.612112 H -4.570983 -1.857078 -1.672719 C -5.490728 -0.098486 -2.308140 H -5.853781 -0.614221 -3.201490 H -6.318261 0.171073 -1.665521 H -5.069762 0.854134 -2.608320 NMA-30water-NPT-pos-1_09186 FINAL SINGLE POINT ENERGY -248.227689411540 Magnitude (Debye) : 3.75547 C -2.290177 -1.203315 -0.685037 H -2.759678 -1.937829 0.005049 H -1.368749 -0.798410 -0.236843 H -1.842848 -1.826651 -1.505210 C -3.229120 -0.223636 -1.341883 O -3.025802 0.934272 -1.552044 N -4.394835 -0.856994 -1.615726 H -4.574258 -1.864118 -1.679478 C -5.497593 -0.084746 -2.304037 H -5.827866 -0.606690 -3.200694 H -6.300051 0.198861 -1.639870 H -5.070098 0.842734 -2.629691 NMA-30water-NPT-pos-1_09187 FINAL SINGLE POINT ENERGY -248.226961719971 Magnitude (Debye) : 3.76177 C -2.286955 -1.208120 -0.679935 H -2.759319 -1.946589 -0.013943 H -1.367926 -0.812825 -0.204168 H -1.861146 -1.849463 -1.486083 C -3.232029 -0.225891 -1.336885 O -3.029218 0.932008 -1.549011 N -4.394838 -0.860484 -1.619909 H -4.571381 -1.865986 -1.682855 C -5.503582 -0.071380 -2.299662 H -5.803414 -0.602140 -3.195141 H -6.284537 0.222056 -1.611199 H -5.069918 0.834204 -2.651102 NMA-30water-NPT-pos-1_09188 FINAL SINGLE POINT ENERGY -248.226543612826 Magnitude (Debye) : 3.79843 C -2.282572 -1.213724 -0.675248 H -2.759851 -1.948948 -0.033593 H -1.375397 -0.823935 -0.171790 H -1.883924 -1.867521 -1.465059 C -3.235585 -0.230988 -1.331276 O -3.032236 0.931176 -1.545980 N -4.396121 -0.863273 -1.624601 H -4.562951 -1.863175 -1.683070 C -5.508490 -0.058690 -2.294820 H -5.783446 -0.601370 -3.185474 H -6.271639 0.240334 -1.581330 H -5.067727 0.831526 -2.672411 NMA-30water-NPT-pos-1_09189 FINAL SINGLE POINT ENERGY -248.226046372975 Magnitude (Debye) : 3.86073 C -2.277228 -1.219792 -0.670927 H -2.763695 -1.947470 -0.049988 H -1.390955 -0.832000 -0.141254 H -1.907994 -1.881663 -1.445452 C -3.239651 -0.238634 -1.325141 O -3.034886 0.931554 -1.542882 N -4.398530 -0.865086 -1.629705 H -4.550220 -1.858157 -1.680605 C -5.512162 -0.046807 -2.289343 H -5.770592 -0.604944 -3.172520 H -6.260569 0.253438 -1.552541 H -5.063228 0.835475 -2.692795 NMA-30water-NPT-pos-1_09190 FINAL SINGLE POINT ENERGY -248.225433443345 Magnitude (Debye) : 3.94166 C -2.271287 -1.225951 -0.666913 H -2.773174 -1.944959 -0.059457 H -1.412911 -0.836875 -0.113381 H -1.929818 -1.893695 -1.431060 C -3.244072 -0.248279 -1.318621 O -3.037227 0.932760 -1.539622 N -4.401864 -0.865617 -1.635111 H -4.534854 -1.854458 -1.676106 C -5.514465 -0.035713 -2.283179 H -5.766813 -0.612850 -3.156840 H -6.250401 0.261330 -1.527020 H -5.057445 0.844458 -2.710659 NMA-30water-NPT-pos-1_09191 FINAL SINGLE POINT ENERGY -248.225168210811 Magnitude (Debye) : 4.03244 C -2.265259 -1.231959 -0.663149 H -2.789506 -1.943149 -0.059874 H -1.438389 -0.838074 -0.088199 H -1.946330 -1.905466 -1.424851 C -3.248679 -0.259210 -1.311896 O -3.039333 0.934328 -1.536093 N -4.405912 -0.864657 -1.640697 H -4.518563 -1.854974 -1.670244 C -5.515284 -0.025350 -2.276419 H -5.773237 -0.624284 -3.138449 H -6.240526 0.264326 -1.506330 H -5.052175 0.855487 -2.724060 NMA-30water-NPT-pos-1_09192 FINAL SINGLE POINT ENERGY -248.225327175815 Magnitude (Debye) : 4.12309 C -2.259750 -1.237852 -0.659604 H -2.811985 -1.941842 -0.051506 H -1.463973 -0.834964 -0.065133 H -1.955666 -1.917682 -1.427573 C -3.253298 -0.270652 -1.305164 O -3.041275 0.935769 -1.532183 N -4.410465 -0.862212 -1.646342 H -4.502824 -1.860244 -1.663615 C -5.514554 -0.015722 -2.269265 H -5.790113 -0.637682 -3.116854 H -6.230890 0.263139 -1.491063 H -5.049200 0.865519 -2.731374 NMA-30water-NPT-pos-1_09193 FINAL SINGLE POINT ENERGY -248.225444098138 Magnitude (Debye) : 4.20455 C -2.255355 -1.243927 -0.656292 H -2.838018 -1.939254 -0.036770 H -1.486652 -0.827120 -0.043530 H -1.957396 -1.929342 -1.437221 C -3.257763 -0.281856 -1.298625 O -3.043109 0.936638 -1.527790 N -4.415325 -0.858534 -1.651925 H -4.488872 -1.867977 -1.656765 C -5.512297 -0.006948 -2.261962 H -5.816867 -0.650984 -3.091369 H -6.222011 0.258847 -1.480737 H -5.049684 0.872459 -2.731839 NMA-30water-NPT-pos-1_09194 FINAL SINGLE POINT ENERGY -248.225136638924 Magnitude (Debye) : 4.27018 C -2.252538 -1.250553 -0.653241 H -2.864004 -1.933235 -0.019115 H -1.504760 -0.814742 -0.023378 H -1.952181 -1.938258 -1.449859 C -3.261930 -0.292160 -1.292470 O -3.044873 0.936566 -1.522830 N -4.420296 -0.854030 -1.657327 H -4.477845 -1.874286 -1.650253 C -5.508647 0.000739 -2.254735 H -5.852205 -0.662016 -3.061517 H -6.214794 0.252793 -1.473953 H -5.053881 0.875666 -2.725816 NMA-30water-NPT-pos-1_09195 FINAL SINGLE POINT ENERGY -248.224672434595 Magnitude (Debye) : 4.31669 C -2.251549 -1.257961 -0.650426 H -2.886433 -1.922370 -0.001852 H -1.518352 -0.798890 -0.005747 H -1.941224 -1.942145 -1.461114 C -3.265684 -0.301035 -1.286865 O -3.046588 0.935280 -1.517234 N -4.425168 -0.849116 -1.662425 H -4.470853 -1.875570 -1.644646 C -5.503862 0.007028 -2.247711 H -5.894257 -0.668877 -3.027333 H -6.210158 0.246419 -1.468785 H -5.061104 0.876081 -2.714801 NMA-30water-NPT-pos-1_09196 FINAL SINGLE POINT ENERGY -248.224564766116 Magnitude (Debye) : 4.34293 C -2.252428 -1.266138 -0.647745 H -2.902675 -1.906519 0.012606 H -1.528795 -0.781330 0.007417 H -1.925833 -1.939518 -1.467433 C -3.268940 -0.308100 -1.281948 O -3.048249 0.932609 -1.510953 N -4.429719 -0.844103 -1.667103 H -4.468916 -1.869928 -1.640462 C -5.498314 0.011594 -2.240878 H -5.940753 -0.670230 -2.989514 H -6.208553 0.241092 -1.463324 H -5.069931 0.875973 -2.701171 NMA-30water-NPT-pos-1_09197 FINAL SINGLE POINT ENERGY -248.225125936958 Magnitude (Debye) : 4.34839 C -2.255061 -1.274823 -0.645058 H -2.911427 -1.886913 0.023123 H -1.537894 -0.764049 0.014005 H -1.907153 -1.930122 -1.466784 C -3.271654 -0.313139 -1.277828 O -3.049837 0.928488 -1.503959 N -4.433739 -0.839152 -1.671264 H -4.472856 -1.857784 -1.638089 C -5.492482 0.014181 -2.234087 H -5.989261 -0.665474 -2.949409 H -6.209584 0.237949 -1.456186 H -5.078705 0.878175 -2.687644 NMA-30water-NPT-pos-1_09198 FINAL SINGLE POINT ENERGY -248.226228546652 Magnitude (Debye) : 4.33301 C -2.259254 -1.283564 -0.642243 H -2.912910 -1.866023 0.029971 H -1.547116 -0.748732 0.012510 H -1.885999 -1.915022 -1.458900 C -3.273831 -0.316100 -1.274584 O -3.051322 0.922954 -1.496257 N -4.437058 -0.834273 -1.674838 H -4.483209 -1.841850 -1.637719 C -5.486898 0.014714 -2.227117 H -6.037422 -0.654784 -2.908874 H -6.211911 0.237847 -1.446734 H -5.086228 0.884813 -2.676473 NMA-30water-NPT-pos-1_09199 FINAL SINGLE POINT ENERGY -248.227304769461 Magnitude (Debye) : 4.29815 C -2.264780 -1.291787 -0.639246 H -2.908834 -1.847277 0.034797 H -1.557152 -0.736360 0.002522 H -1.862754 -1.896445 -1.445202 C -3.275519 -0.317107 -1.272262 O -3.052666 0.916146 -1.487876 N -4.439559 -0.829374 -1.677793 H -4.500169 -1.826371 -1.639318 C -5.482066 0.013389 -2.219769 H -6.083143 -0.639012 -2.870032 H -6.213525 0.241363 -1.434955 H -5.092318 0.896033 -2.668710 NMA-30water-NPT-pos-1_09200 FINAL SINGLE POINT ENERGY -248.227997997787 Magnitude (Debye) : 4.24743 C -2.271412 -1.298890 -0.636109 H -2.901998 -1.834520 0.040257 H -1.567768 -0.727006 -0.015072 H -1.837408 -1.877358 -1.428359 C -3.276799 -0.316453 -1.270868 O -3.053811 0.908302 -1.478875 N -4.441180 -0.824371 -1.680127 H -4.523532 -1.815492 -1.642649 C -5.478400 0.010683 -2.211931 H -6.124709 -0.619498 -2.834969 H -6.212229 0.248829 -1.421131 H -5.097825 0.909667 -2.664032 NMA-30water-NPT-pos-1_09201 FINAL SINGLE POINT ENERGY -248.228449423841 Magnitude (Debye) : 4.18603 C -2.278969 -1.304372 -0.632961 H -2.895328 -1.831116 0.049092 H -1.577893 -0.719821 -0.038160 H -1.809848 -1.860751 -1.411380 C -3.277769 -0.314598 -1.270363 O -3.054683 0.899753 -1.469326 N -4.441919 -0.819337 -1.681863 H -4.552580 -1.811163 -1.647352 C -5.476209 0.007248 -2.203582 H -6.160821 -0.597828 -2.805446 H -6.206137 0.260338 -1.405549 H -5.104076 0.922151 -2.661228 NMA-30water-NPT-pos-1_09202 FINAL SINGLE POINT ENERGY -248.228965933170 Magnitude (Debye) : 4.11928 C -2.287357 -1.307981 -0.629978 H -2.890529 -1.838824 0.062741 H -1.585930 -0.713253 -0.063748 H -1.780455 -1.848788 -1.396433 C -3.278541 -0.312148 -1.270658 O -3.055190 0.890918 -1.459317 N -4.441850 -0.814581 -1.683041 H -4.585910 -1.811974 -1.653004 C -5.475716 0.003767 -2.194765 H -6.190588 -0.575610 -2.782661 H -6.194040 0.275735 -1.388353 H -5.112195 0.929973 -2.658961 NMA-30water-NPT-pos-1_09203 FINAL SINGLE POINT ENERGY -248.229464495947 Magnitude (Debye) : 4.05300 C -2.296545 -1.309785 -0.627306 H -2.887181 -1.857041 0.080275 H -1.590335 -0.705574 -0.088599 H -1.750678 -1.842222 -1.383991 C -3.279235 -0.309814 -1.271625 O -3.055231 0.882285 -1.448944 N -4.441137 -0.810576 -1.683728 H -4.621401 -1.814033 -1.659106 C -5.477073 0.000833 -2.185546 H -6.213513 -0.554310 -2.767116 H -6.175586 0.294612 -1.369553 H -5.122654 0.930833 -2.656361 NMA-30water-NPT-pos-1_09204 FINAL SINGLE POINT ENERGY -248.229588599647 Magnitude (Debye) : 3.99421 C -2.306463 -1.310100 -0.625005 H -2.883104 -1.882983 0.098635 H -1.590391 -0.695636 -0.110032 H -1.723094 -1.840436 -1.372940 C -3.279962 -0.308341 -1.273107 O -3.054703 0.874365 -1.438301 N -4.440007 -0.807798 -1.684012 H -4.656464 -1.813106 -1.665045 C -5.480349 -0.001128 -2.175979 H -6.229476 -0.535167 -2.758567 H -6.151275 0.316321 -1.349093 H -5.135103 0.924220 -2.653333 NMA-30water-NPT-pos-1_09205 FINAL SINGLE POINT ENERGY -248.229281465158 Magnitude (Debye) : 3.95124 C -2.316894 -1.309316 -0.623029 H -2.875642 -1.912687 0.113962 H -1.586815 -0.683482 -0.126519 H -1.700818 -1.842002 -1.361484 C -3.280813 -0.308418 -1.274935 O -3.053509 0.867638 -1.427474 N -4.438717 -0.806582 -1.684005 H -4.688508 -1.806481 -1.670120 C -5.485516 -0.001879 -2.166083 H -6.238747 -0.519166 -2.756081 H -6.122334 0.340019 -1.326971 H -5.148425 0.911517 -2.650626 NMA-30water-NPT-pos-1_09206 FINAL SINGLE POINT ENERGY -248.228793708251 Magnitude (Debye) : 3.93235 C -2.327452 -1.307760 -0.621250 H -2.862860 -1.942166 0.123005 H -1.581722 -0.670397 -0.137729 H -1.686655 -1.845350 -1.348162 C -3.281855 -0.310567 -1.276948 O -3.051579 0.862480 -1.416530 N -4.437519 -0.807043 -1.683836 H -4.715447 -1.793933 -1.673624 C -5.492455 -0.001368 -2.155831 H -6.242001 -0.507046 -2.758171 H -6.090500 0.364727 -1.303354 H -5.160940 0.895660 -2.649693 NMA-30water-NPT-pos-1_09207 FINAL SINGLE POINT ENERGY -248.228444230191 Magnitude (Debye) : 3.94373 C -2.337663 -1.305649 -0.619512 H -2.844154 -1.968241 0.123948 H -1.577941 -0.658346 -0.144118 H -1.682400 -1.849259 -1.332473 C -3.283129 -0.315061 -1.279017 O -3.048896 0.859108 -1.405521 N -4.436645 -0.809063 -1.683644 H -4.736096 -1.777903 -1.674948 C -5.500977 0.000329 -2.145172 H -6.240306 -0.499314 -2.762992 H -6.057766 0.389413 -1.278684 H -5.170814 0.880305 -2.652283 NMA-30water-NPT-pos-1_09208 FINAL SINGLE POINT ENERGY -248.228333279153 Magnitude (Debye) : 3.98821 C -2.347066 -1.303096 -0.617680 H -2.820364 -1.989012 0.116732 H -1.578102 -0.649231 -0.146402 H -1.688444 -1.853118 -1.315108 C -3.284642 -0.321866 -1.281045 O -3.045505 0.857533 -1.394482 N -4.436287 -0.812320 -1.683571 H -4.750356 -1.763002 -1.673658 C -5.510822 0.003098 -2.134077 H -6.235038 -0.496222 -2.768548 H -6.026108 0.413069 -1.253739 H -5.176597 0.868500 -2.659721 NMA-30water-NPT-pos-1_09209 FINAL SINGLE POINT ENERGY -248.228242769604 Magnitude (Debye) : 4.06455 C -2.355294 -1.300127 -0.615672 H -2.793633 -2.004094 0.103063 H -1.583924 -0.644323 -0.145204 H -1.703649 -1.857026 -1.297916 C -3.286359 -0.330642 -1.282963 O -3.041502 0.857566 -1.383437 N -4.436588 -0.816382 -1.683743 H -4.759000 -1.754664 -1.669517 C -5.521638 0.006888 -2.122592 H -6.227713 -0.497724 -2.772871 H -5.997284 0.434797 -1.229591 H -5.177759 0.861394 -2.672094 NMA-30water-NPT-pos-1_09210 FINAL SINGLE POINT ENERGY -248.227733194168 Magnitude (Debye) : 4.16641 C -2.362106 -1.296698 -0.613470 H -2.767087 -2.014633 0.086172 H -1.595837 -0.643978 -0.140872 H -1.725496 -1.861714 -1.283651 C -3.288209 -0.340804 -1.284719 O -3.037020 0.858847 -1.372402 N -4.437665 -0.820869 -1.684262 H -4.762979 -1.756862 -1.662478 C -5.532986 0.011730 -2.110871 H -6.219830 -0.503435 -2.774157 H -5.972732 0.453885 -1.207438 H -5.174907 0.857846 -2.687899 NMA-30water-NPT-pos-1_09211 FINAL SINGLE POINT ENERGY -248.226478530449 Magnitude (Debye) : 4.28149 C -2.367406 -1.292746 -0.611131 H -2.744299 -2.022955 0.070177 H -1.612866 -0.647566 -0.133419 H -1.750623 -1.868227 -1.275405 C -3.290102 -0.351612 -1.286268 O -3.032211 0.860914 -1.361394 N -4.439657 -0.825614 -1.685191 H -4.762616 -1.769957 -1.652689 C -5.544379 0.017674 -2.099165 H -6.212770 -0.512635 -2.770878 H -5.953585 0.469890 -1.188344 H -5.169543 0.855239 -2.704440 NMA-30water-NPT-pos-1_09212 FINAL SINGLE POINT ENERGY -248.224777404121 Magnitude (Debye) : 4.39309 C -2.371231 -1.288304 -0.608764 H -2.728500 -2.031602 0.058906 H -1.632751 -0.653576 -0.122521 H -1.775773 -1.877292 -1.275667 C -3.291964 -0.362280 -1.287568 O -3.027234 0.863277 -1.350441 N -4.442725 -0.830689 -1.686549 H -4.757445 -1.790423 -1.640534 C -5.555350 0.024700 -2.087771 H -6.207770 -0.524335 -2.761870 H -5.940708 0.482683 -1.172976 H -5.163528 0.850804 -2.718721 NMA-30water-NPT-pos-1_09213 FINAL SINGLE POINT ENERGY -248.223285044537 Magnitude (Debye) : 4.48460 C -2.373702 -1.283642 -0.606498 H -2.721744 -2.041933 0.054485 H -1.652374 -0.659940 -0.107648 H -1.798802 -1.888562 -1.285254 C -3.293757 -0.372063 -1.288582 O -3.022241 0.865471 -1.339583 N -4.446979 -0.836277 -1.688298 H -4.746838 -1.812720 -1.626631 C -5.565493 0.032647 -2.076968 H -6.205924 -0.537396 -2.746404 H -5.934705 0.492465 -1.161421 H -5.158550 0.842662 -2.728296 NMA-30water-NPT-pos-1_09214 FINAL SINGLE POINT ENERGY -248.222499784610 Magnitude (Debye) : 4.54403 C -2.374966 -1.279307 -0.604439 H -2.724459 -2.053171 0.056558 H -1.668587 -0.664686 -0.088392 H -1.819100 -1.900295 -1.302773 C -3.295483 -0.380324 -1.289275 O -3.017369 0.867097 -1.328863 N -4.452403 -0.842515 -1.690345 H -4.730758 -1.831694 -1.611741 C -5.574483 0.041214 -2.066963 H -6.208177 -0.550659 -2.724232 H -5.935878 0.499712 -1.153172 H -5.155757 0.830317 -2.731814 NMA-30water-NPT-pos-1_09215 FINAL SINGLE POINT ENERGY -248.222401083672 Magnitude (Debye) : 4.56622 C -2.375143 -1.275974 -0.602625 H -2.735642 -2.062737 0.062733 H -1.679293 -0.666771 -0.065035 H -1.837156 -1.909823 -1.325059 C -3.297183 -0.386566 -1.289613 O -3.012732 0.867840 -1.318329 N -4.458828 -0.849387 -1.692554 H -4.710109 -1.844147 -1.596631 C -5.582109 0.049976 -2.057856 H -6.215305 -0.563057 -2.695606 H -5.944171 0.505067 -1.147290 H -5.155570 0.814755 -2.729289 NMA-30water-NPT-pos-1_09216 FINAL SINGLE POINT ENERGY -248.222672884610 Magnitude (Debye) : 4.55258 C -2.374303 -1.274216 -0.601013 H -2.753449 -2.067526 0.069820 H -1.684186 -0.666634 -0.039020 H -1.853728 -1.914511 -1.348247 C -3.298925 -0.390456 -1.289561 O -3.008439 0.867481 -1.308036 N -4.465965 -0.856686 -1.694773 H -4.686704 -1.849477 -1.581938 C -5.588309 0.058423 -2.049606 H -6.227876 -0.573671 -2.661248 H -5.959095 0.509177 -1.142740 H -5.157653 0.798297 -2.722146 NMA-30water-NPT-pos-1_09217 FINAL SINGLE POINT ENERGY -248.222979774417 Magnitude (Debye) : 4.50918 C -2.372496 -1.274343 -0.599491 H -2.775798 -2.065147 0.074962 H -1.684627 -0.666021 -0.012902 H -1.869194 -1.912600 -1.368838 C -3.300797 -0.391824 -1.289082 O -3.004594 0.865893 -1.298042 N -4.473457 -0.864035 -1.696861 H -4.662972 -1.849650 -1.568026 C -5.593185 0.066012 -2.042034 H -6.246150 -0.581732 -2.622280 H -5.979648 0.512536 -1.138757 H -5.161047 0.784160 -2.712980 NMA-30water-NPT-pos-1_09218 FINAL SINGLE POINT ENERGY -248.223392687120 Magnitude (Debye) : 4.44409 C -2.369801 -1.276371 -0.597925 H -2.800790 -2.054591 0.076295 H -1.682780 -0.667202 0.010308 H -1.883288 -1.903639 -1.384396 C -3.302868 -0.390661 -1.288125 O -3.001283 0.863044 -1.288408 N -4.480930 -0.870929 -1.698703 H -4.641509 -1.848485 -1.554926 C -5.596975 0.072241 -2.034854 H -6.269953 -0.586578 -2.580105 H -6.004251 0.515409 -1.135077 H -5.164572 0.775631 -2.704845 NMA-30water-NPT-pos-1_09219 FINAL SINGLE POINT ENERGY -248.224245734150 Magnitude (Debye) : 4.36457 C -2.366373 -1.280061 -0.596214 H -2.826981 -2.036438 0.073184 H -1.680650 -0.672112 0.027960 H -1.895077 -1.888564 -1.393893 C -3.305178 -0.387119 -1.286628 O -2.998567 0.858992 -1.279193 N -4.488034 -0.876860 -1.700209 H -4.624568 -1.850069 -1.542437 C -5.599969 0.076741 -2.027774 H -6.298558 -0.587613 -2.536298 H -6.030793 0.517874 -1.131909 H -5.167499 0.774876 -2.700108 NMA-30water-NPT-pos-1_09220 FINAL SINGLE POINT ENERGY -248.225435445395 Magnitude (Debye) : 4.27562 C -2.362457 -1.284992 -0.594321 H -2.853554 -2.012758 0.066224 H -1.679462 -0.681802 0.038402 H -1.903106 -1.869560 -1.397809 C -3.307733 -0.381507 -1.284522 O -2.996477 0.853886 -1.270451 N -4.494491 -0.881466 -1.701300 H -4.613658 -1.856625 -1.530416 C -5.602444 0.079356 -2.020604 H -6.330691 -0.584346 -2.492525 H -6.056815 0.519957 -1.129660 H -5.170191 0.781920 -2.699355 NMA-30water-NPT-pos-1_09221 FINAL SINGLE POINT ENERGY -248.226148621157 Magnitude (Debye) : 4.17945 C -2.358374 -1.290641 -0.592286 H -2.880366 -1.986774 0.057026 H -1.679391 -0.696202 0.041305 H -1.905656 -1.849713 -1.397958 C -3.310519 -0.374293 -1.281739 O -2.995016 0.847976 -1.262233 N -4.500114 -0.884633 -1.701898 H -4.609445 -1.867169 -1.519082 C -5.604623 0.080148 -2.013315 H -6.364656 -0.576483 -2.450479 H -6.079802 0.521784 -1.128573 H -5.174162 0.794538 -2.701187 NMA-30water-NPT-pos-1_09222 FINAL SINGLE POINT ENERGY -248.225837110283 Magnitude (Debye) : 4.07766 C -2.354496 -1.296499 -0.590234 H -2.907740 -1.962208 0.047706 H -1.679533 -0.714101 0.037762 H -1.901183 -1.832387 -1.396881 C -3.313515 -0.366091 -1.278231 O -2.994163 0.841607 -1.254581 N -4.504799 -0.886464 -1.701915 H -4.611916 -1.878108 -1.509035 C -5.606687 0.079334 -2.005998 H -6.398537 -0.564074 -2.411810 H -6.097477 0.523651 -1.128450 H -5.181441 0.809193 -2.703050 NMA-30water-NPT-pos-1_09223 FINAL SINGLE POINT ENERGY -248.224954308592 Magnitude (Debye) : 3.97372 C -2.351209 -1.302199 -0.588381 H -2.935923 -1.942361 0.040115 H -1.678095 -0.733349 0.030118 H -1.888928 -1.820373 -1.396763 C -3.316692 -0.357643 -1.273969 O -2.993867 0.835216 -1.247523 N -4.508498 -0.887137 -1.701278 H -4.620605 -1.885187 -1.500976 C -5.608784 0.077189 -1.998783 H -6.430444 -0.547602 -2.378045 H -6.108031 0.526026 -1.128539 H -5.193738 0.822296 -2.702420 NMA-30water-NPT-pos-1_09224 FINAL SINGLE POINT ENERGY -248.224443133378 Magnitude (Debye) : 3.87446 C -2.348872 -1.307612 -0.587013 H -2.964364 -1.929256 0.035062 H -1.672915 -0.751381 0.021425 H -1.869480 -1.815131 -1.398291 C -3.320025 -0.349764 -1.268948 O -2.994050 0.829296 -1.241070 N -4.511205 -0.886784 -1.699942 H -4.634753 -1.885307 -1.495388 C -5.611043 0.073982 -1.991770 H -6.458756 -0.528011 -2.350469 H -6.110277 0.529469 -1.127606 H -5.211888 0.831170 -2.697675 NMA-30water-NPT-pos-1_09225 FINAL SINGLE POINT ENERGY -248.224779272942 Magnitude (Debye) : 3.79001 C -2.347758 -1.312825 -0.586429 H -2.991318 -1.923338 0.032062 H -1.662410 -0.766078 0.014469 H -1.844936 -1.816576 -1.400253 C -3.323484 -0.343276 -1.263191 O -2.994622 0.824355 -1.235220 N -4.512953 -0.885430 -1.697910 H -4.653461 -1.877511 -1.492349 C -5.613581 0.069936 -1.984995 H -6.482340 -0.506646 -2.330005 H -6.103709 0.534493 -1.124166 H -5.235669 0.834549 -2.688502 NMA-30water-NPT-pos-1_09226 FINAL SINGLE POINT ENERGY -248.225792757188 Magnitude (Debye) : 3.73235 C -2.347977 -1.318003 -0.586828 H -3.014130 -1.923844 0.029752 H -1.646645 -0.776665 0.010703 H -1.818439 -1.823493 -1.400204 C -3.327038 -0.338906 -1.256742 O -2.995500 0.820852 -1.229964 N -4.513814 -0.882984 -1.695241 H -4.675833 -1.863200 -1.491464 C -5.616505 0.065218 -1.978415 H -6.500673 -0.485126 -2.317086 H -6.088473 0.541386 -1.116832 H -5.263841 0.832741 -2.675979 NMA-30water-NPT-pos-1_09227 FINAL SINGLE POINT ENERGY -248.226969655892 Magnitude (Debye) : 3.71250 C -2.349435 -1.323259 -0.588244 H -3.030018 -1.929508 0.026639 H -1.627777 -0.783985 0.009806 H -1.793386 -1.834231 -1.395641 C -3.330629 -0.337178 -1.249664 O -2.996621 0.819120 -1.225288 N -4.513889 -0.879278 -1.692036 H -4.701088 -1.845696 -1.491934 C -5.619903 0.059951 -1.971897 H -6.513848 -0.465191 -2.311547 H -6.065239 0.550030 -1.104711 H -5.294367 0.827529 -2.662392 NMA-30water-NPT-pos-1_09228 FINAL SINGLE POINT ENERGY -248.228111406405 Magnitude (Debye) : 3.73805 C -2.351867 -1.328603 -0.590557 H -3.036868 -1.939154 0.021713 H -1.609427 -0.789925 0.010203 H -1.772697 -1.847268 -1.384963 C -3.334148 -0.338324 -1.242028 O -2.997956 0.819305 -1.221173 N -4.513296 -0.874145 -1.688422 H -4.728542 -1.829050 -1.492795 C -5.623827 0.054240 -1.965226 H -6.522455 -0.448529 -2.312580 H -6.035059 0.559780 -1.087764 H -5.324791 0.821681 -2.650723 NMA-30water-NPT-pos-1_09229 FINAL SINGLE POINT ENERGY -248.229295334872 Magnitude (Debye) : 3.80979 C -2.354936 -1.333967 -0.593562 H -3.033747 -1.952040 0.014747 H -1.595429 -0.796460 0.010046 H -1.758343 -1.861542 -1.367953 C -3.337435 -0.342240 -1.233916 O -2.999512 0.821335 -1.217595 N -4.512178 -0.867558 -1.684517 H -4.757358 -1.816267 -1.493286 C -5.628270 0.048244 -1.958171 H -6.527369 -0.436616 -2.318781 H -5.999281 0.569481 -1.066969 H -5.352804 0.817968 -2.643708 NMA-30water-NPT-pos-1_09230 FINAL SINGLE POINT ENERGY -248.230338810019 Magnitude (Debye) : 3.92026 C -2.358327 -1.339251 -0.597031 H -3.021084 -1.967986 0.006360 H -1.588750 -0.804922 0.008008 H -1.751101 -1.876603 -1.345888 C -3.340293 -0.348517 -1.225419 O -3.001333 0.824933 -1.214524 N -4.510729 -0.859723 -1.680413 H -4.786162 -1.807855 -1.493152 C -5.633157 0.042239 -1.950575 H -6.529479 -0.430555 -2.328286 H -5.959565 0.577677 -1.044193 H -5.376798 0.817917 -2.642722 NMA-30water-NPT-pos-1_09231 FINAL SINGLE POINT ENERGY -248.230501760119 Magnitude (Debye) : 4.05500 C -2.361810 -1.344348 -0.600751 H -3.000556 -1.987318 -0.002123 H -1.590862 -0.815670 0.003680 H -1.750505 -1.892628 -1.321385 C -3.342519 -0.356514 -1.216646 O -3.003487 0.829675 -1.211923 N -4.509196 -0.851067 -1.676170 H -4.812921 -1.801847 -1.492639 C -5.638347 0.036642 -1.942432 H -6.529426 -0.430953 -2.338945 H -5.917917 0.582942 -1.021775 H -5.396128 0.821045 -2.647115 NMA-30water-NPT-pos-1_09232 FINAL SINGLE POINT ENERGY -248.229236972520 Magnitude (Debye) : 4.19661 C -2.365282 -1.349175 -0.604543 H -2.974685 -2.010621 -0.008993 H -1.601498 -0.828028 -0.002323 H -1.755020 -1.910285 -1.297990 C -3.343938 -0.365474 -1.207717 O -3.006045 0.835062 -1.209745 N -4.507836 -0.842119 -1.671834 H -4.835268 -1.795254 -1.492215 C -5.643654 0.031937 -1.933897 H -6.527456 -0.437866 -2.348523 H -5.876672 0.584253 -1.001946 H -5.410946 0.825188 -2.654540 NMA-30water-NPT-pos-1_09233 FINAL SINGLE POINT ENERGY -248.226819254901 Magnitude (Debye) : 4.32900 C -2.368769 -1.353732 -0.608270 H -2.946198 -2.038250 -0.012704 H -1.618683 -0.840408 -0.008434 H -1.762532 -1.930361 -1.279449 C -3.344430 -0.374619 -1.198767 O -3.009059 0.840587 -1.207930 N -4.506850 -0.833365 -1.667442 H -4.851099 -1.785742 -1.492256 C -5.648873 0.028557 -1.925224 H -6.523469 -0.450848 -2.354893 H -5.838385 0.581276 -0.986271 H -5.421837 0.827599 -2.661965 NMA-30water-NPT-pos-1_09234 FINAL SINGLE POINT ENERGY -248.224092647308 Magnitude (Debye) : 4.44102 C -2.372397 -1.358174 -0.611855 H -2.917343 -2.069733 -0.012485 H -1.639081 -0.850631 -0.012438 H -1.771134 -1.953130 -1.268732 C -3.343962 -0.383236 -1.189944 O -3.012558 0.845788 -1.206410 N -4.506349 -0.825157 -1.663037 H -4.859103 -1.772672 -1.492868 C -5.653805 0.026780 -1.916705 H -6.517241 -0.469073 -2.356228 H -5.805648 0.574507 -0.975259 H -5.429515 0.826025 -2.666716 NMA-30water-NPT-pos-1_09235 FINAL SINGLE POINT ENERGY -248.221741110375 Magnitude (Debye) : 4.52656 C -2.376301 -1.362849 -0.615264 H -2.889529 -2.103404 -0.008707 H -1.658859 -0.856552 -0.012114 H -1.779876 -1.977705 -1.267187 C -3.342602 -0.390717 -1.181407 O -3.016547 0.850281 -1.205111 N -4.506331 -0.817673 -1.658666 H -4.859044 -1.757431 -1.493849 C -5.658279 0.026687 -1.908623 H -6.508686 -0.491500 -2.351178 H -5.780866 0.565231 -0.968213 H -5.434650 0.819346 -2.667126 NMA-30water-NPT-pos-1_09236 FINAL SINGLE POINT ENERGY -248.220129661600 Magnitude (Debye) : 4.58465 C -2.380497 -1.368227 -0.618463 H -2.863449 -2.136575 -0.002736 H -1.674992 -0.856944 -0.006232 H -1.788968 -2.001861 -1.274326 C -3.340508 -0.396580 -1.173320 O -3.021009 0.853767 -1.203962 N -4.506690 -0.810926 -1.654372 H -4.851774 -1.743176 -1.494753 C -5.662157 0.028157 -1.901204 H -6.498033 -0.517022 -2.338982 H -5.766035 0.555296 -0.963398 H -5.437783 0.807795 -2.662846 NMA-30water-NPT-pos-1_09237 FINAL SINGLE POINT ENERGY -248.219307336515 Magnitude (Debye) : 4.61735 C -2.384803 -1.374734 -0.621348 H -2.839484 -2.166204 0.003616 H -1.686378 -0.852239 0.004586 H -1.799318 -2.022541 -1.288336 C -3.337901 -0.400464 -1.165840 O -3.025899 0.856033 -1.202893 N -4.507244 -0.804816 -1.650181 H -4.838882 -1.733907 -1.495040 C -5.665336 0.030897 -1.894571 H -6.485869 -0.544562 -2.319510 H -5.762536 0.546710 -0.958562 H -5.439276 0.792941 -2.654908 NMA-30water-NPT-pos-1_09238 FINAL SINGLE POINT ENERGY -248.219405389875 Magnitude (Debye) : 4.62750 C -2.388876 -1.382608 -0.623734 H -2.818082 -2.189693 0.008709 H -1.693915 -0.844535 0.017851 H -1.811837 -2.036738 -1.306926 C -3.335028 -0.402137 -1.159101 O -3.031147 0.856940 -1.201839 N -4.507795 -0.799247 -1.646084 H -4.822040 -1.732796 -1.494353 C -5.667756 0.034503 -1.888684 H -6.473064 -0.573107 -2.293233 H -5.771003 0.541119 -0.951800 H -5.439311 0.777446 -2.645562 NMA-30water-NPT-pos-1_09239 FINAL SINGLE POINT ENERGY -248.220596777833 Magnitude (Debye) : 4.61583 C -2.392331 -1.391844 -0.625410 H -2.799948 -2.205487 0.011502 H -1.699522 -0.836832 0.030133 H -1.826930 -2.042246 -1.328028 C -3.332142 -0.401495 -1.153210 O -3.036662 0.856427 -1.200747 N -4.508199 -0.794247 -1.642020 H -4.802338 -1.740409 -1.492774 C -5.669413 0.038530 -1.883322 H -6.460611 -0.601669 -2.261140 H -5.791230 0.539340 -0.942447 H -5.437984 0.764488 -2.637764 NMA-30water-NPT-pos-1_09240 FINAL SINGLE POINT ENERGY -248.222767652936 Magnitude (Debye) : 4.58051 C -2.394875 -1.402211 -0.626228 H -2.786080 -2.213403 0.011778 H -1.704963 -0.832048 0.038238 H -1.844302 -2.038070 -1.350210 C -3.329481 -0.398579 -1.148233 O -3.042339 0.854509 -1.199576 N -4.508387 -0.790013 -1.637882 H -4.780154 -1.754119 -1.490877 C -5.670369 0.042589 -1.878129 H -6.449433 -0.629193 -2.224631 H -5.822126 0.541190 -0.931533 H -5.435539 0.756787 -2.634198 NMA-30water-NPT-pos-1_09241 FINAL SINGLE POINT ENERGY -248.225461389346 Magnitude (Debye) : 4.51931 C -2.396365 -1.413283 -0.626159 H -2.777699 -2.214702 0.010173 H -1.711116 -0.832328 0.040028 H -1.862983 -2.024526 -1.372839 C -3.327255 -0.393589 -1.144195 O -3.048060 0.851296 -1.198296 N -4.508337 -0.786823 -1.633539 H -4.755609 -1.769330 -1.489494 C -5.670735 0.046423 -1.872748 H -6.440206 -0.654502 -2.185399 H -5.861710 0.545710 -0.921457 H -5.432641 0.755490 -2.636098 NMA-30water-NPT-pos-1_09242 FINAL SINGLE POINT ENERGY -248.227995416550 Magnitude (Debye) : 4.43296 C -2.396825 -1.424502 -0.625308 H -2.776097 -2.211864 0.008008 H -1.717701 -0.838692 0.034795 H -1.881517 -2.003114 -1.396054 C -3.325634 -0.386894 -1.141067 O -3.053694 0.847001 -1.196887 N -4.508029 -0.784908 -1.628861 H -4.729119 -1.781483 -1.489390 C -5.670645 0.049928 -1.866944 H -6.433269 -0.676318 -2.145327 H -5.907234 0.551633 -0.915084 H -5.430503 0.759610 -2.642584 NMA-30water-NPT-pos-1_09243 FINAL SINGLE POINT ENERGY -248.229765791069 Magnitude (Debye) : 4.32625 C -2.396431 -1.435277 -0.623901 H -2.782373 -2.207974 0.006822 H -1.723305 -0.850932 0.023334 H -1.898292 -1.976163 -1.420507 C -3.324754 -0.379026 -1.138774 O -3.059098 0.841946 -1.195335 N -4.507429 -0.784343 -1.623743 H -4.701660 -1.787635 -1.491048 C -5.670243 0.053104 -1.860652 H -6.428667 -0.693418 -2.106396 H -5.955467 0.557844 -0.914768 H -5.430664 0.766491 -2.651084 NMA-30water-NPT-pos-1_09244 FINAL SINGLE POINT ENERGY -248.230498583506 Magnitude (Debye) : 4.20839 C -2.395483 -1.445123 -0.622244 H -2.797022 -2.205693 0.007618 H -1.725581 -0.867687 0.007813 H -1.912015 -1.946285 -1.446835 C -3.324710 -0.370659 -1.137198 O -3.064123 0.836561 -1.193639 N -4.506502 -0.785017 -1.618123 H -4.674717 -1.787236 -1.494598 C -5.669688 0.055974 -1.853939 H -6.426276 -0.704866 -2.070596 H -6.003069 0.563675 -0.921681 H -5.434560 0.772919 -2.658490 NMA-30water-NPT-pos-1_09245 FINAL SINGLE POINT ENERGY -248.230165945705 Magnitude (Debye) : 4.09224 C -2.394367 -1.453787 -0.620683 H -2.819482 -2.206230 0.010114 H -1.721698 -0.886802 -0.008665 H -1.922166 -1.915823 -1.474983 C -3.325561 -0.362554 -1.136186 O -3.068621 0.831356 -1.191810 N -4.505233 -0.786633 -1.611987 H -4.650085 -1.782258 -1.499839 C -5.669146 0.058519 -1.846948 H -6.425944 -0.710231 -2.039820 H -6.046967 0.569029 -0.935536 H -5.443124 0.776156 -2.662293 NMA-30water-NPT-pos-1_09246 FINAL SINGLE POINT ENERGY -248.228958768911 Magnitude (Debye) : 3.99287 C -2.393483 -1.461247 -0.619541 H -2.847932 -2.208965 0.012552 H -1.709215 -0.906089 -0.022941 H -1.929174 -1.886532 -1.503764 C -3.327312 -0.355484 -1.135561 O -3.072451 0.826871 -1.189874 N -4.503644 -0.788767 -1.605357 H -4.629574 -1.776649 -1.506355 C -5.668771 0.060650 -1.839839 H -6.427587 -0.709728 -2.015726 H -6.084669 0.574371 -0.954609 H -5.456575 0.774564 -2.661256 NMA-30water-NPT-pos-1_09247 FINAL SINGLE POINT ENERGY -248.227350090071 Magnitude (Debye) : 3.92538 C -2.393129 -1.467581 -0.619063 H -2.879567 -2.212009 0.012305 H -1.687288 -0.924360 -0.032963 H -1.934205 -1.859639 -1.531000 C -3.329900 -0.350137 -1.135129 O -3.075492 0.823606 -1.187862 N -4.501816 -0.790975 -1.598281 H -4.614669 -1.774888 -1.513711 C -5.668681 0.062206 -1.832764 H -6.431208 -0.704203 -1.999585 H -6.114464 0.580609 -0.976025 H -5.474376 0.767842 -2.655685 NMA-30water-NPT-pos-1_09248 FINAL SINGLE POINT ENERGY -248.225796201815 Magnitude (Debye) : 3.90050 C -2.393410 -1.472810 -0.619363 H -2.911250 -2.213251 0.006842 H -1.657572 -0.942075 -0.038565 H -1.938693 -1.836101 -1.554171 C -3.333181 -0.347011 -1.134694 O -3.077658 0.821943 -1.185807 N -4.499902 -0.792964 -1.590817 H -4.606238 -1.779785 -1.521669 C -5.668960 0.062971 -1.825831 H -6.436867 -0.694984 -1.992133 H -6.135475 0.588865 -0.996259 H -5.495315 0.757020 -2.647397 NMA-30water-NPT-pos-1_09249 FINAL SINGLE POINT ENERGY -248.224469630959 Magnitude (Debye) : 3.92129 C -2.394238 -1.476835 -0.620448 H -2.940212 -2.211253 -0.005474 H -1.624012 -0.960991 -0.041222 H -1.943884 -1.816822 -1.571200 C -3.336930 -0.346331 -1.134071 O -3.078913 0.822079 -1.183739 N -4.498133 -0.794713 -1.583028 H -4.604401 -1.790783 -1.530233 C -5.669670 0.062705 -1.819092 H -6.444589 -0.683602 -1.993443 H -6.147508 0.600116 -1.011842 H -5.517701 0.744180 -2.639354 NMA-30water-NPT-pos-1_09250 FINAL SINGLE POINT ENERGY -248.223614268958 Magnitude (Debye) : 3.98204 C -2.395398 -1.479477 -0.622273 H -2.964565 -2.205743 -0.024984 H -1.591593 -0.983108 -0.043037 H -1.950544 -1.802731 -1.581036 C -3.340851 -0.348010 -1.133098 O -3.079283 0.824002 -1.181683 N -4.496800 -0.796446 -1.574990 H -4.608624 -1.804268 -1.539480 C -5.670868 0.061205 -1.812548 H -6.454224 -0.671465 -2.002845 H -6.150710 0.614783 -1.020180 H -5.539656 0.731820 -2.634835 NMA-30water-NPT-pos-1_09251 FINAL SINGLE POINT ENERGY -248.223538610724 Magnitude (Debye) : 4.07086 C -2.396651 -1.480546 -0.624795 H -2.983580 -2.197744 -0.050682 H -1.564912 -1.009731 -0.045761 H -1.958830 -1.794757 -1.583945 C -3.344592 -0.351667 -1.131646 O -3.078840 0.827492 -1.179655 N -4.496214 -0.798483 -1.566798 H -4.617925 -1.815566 -1.549350 C -5.672614 0.058391 -1.806195 H -6.465319 -0.659592 -2.018917 H -6.145214 0.632372 -1.020194 H -5.559430 0.721902 -2.636182 NMA-30water-NPT-pos-1_09252 FINAL SINGLE POINT ENERGY -248.224259997565 Magnitude (Debye) : 4.17325 C -2.397800 -1.479884 -0.627998 H -2.997725 -2.189408 -0.080420 H -1.547177 -1.041030 -0.050252 H -1.968300 -1.793738 -1.581515 C -3.347778 -0.356702 -1.129626 O -3.077698 0.832176 -1.177660 N -4.496667 -0.801081 -1.558562 H -4.631127 -1.821034 -1.559565 C -5.674961 0.054367 -1.800092 H -6.477084 -0.648495 -2.039580 H -6.131000 0.651407 -1.012525 H -5.575631 0.715014 -2.643664 NMA-30water-NPT-pos-1_09253 FINAL SINGLE POINT ENERGY -248.225295489315 Magnitude (Debye) : 4.27577 C -2.398744 -1.477420 -0.631899 H -3.008408 -2.183541 -0.111388 H -1.539671 -1.076008 -0.056279 H -1.978054 -1.800318 -1.576350 C -3.350069 -0.362404 -1.126997 O -3.075992 0.837597 -1.175701 N -4.498391 -0.804342 -1.550399 H -4.647070 -1.819260 -1.569698 C -5.677950 0.049420 -1.794396 H -6.488504 -0.638258 -2.062304 H -6.108080 0.669697 -0.999191 H -5.587266 0.710251 -2.655272 NMA-30water-NPT-pos-1_09254 FINAL SINGLE POINT ENERGY -248.226148396819 Magnitude (Debye) : 4.36743 C -2.399529 -1.473229 -0.636545 H -3.017333 -2.182747 -0.140852 H -1.541524 -1.112691 -0.062513 H -1.987040 -1.814760 -1.571393 C -3.351218 -0.368051 -1.123778 O -3.073868 0.843279 -1.173776 N -4.501529 -0.808178 -1.542407 H -4.664783 -1.811429 -1.579293 C -5.681582 0.043933 -1.789329 H -6.498594 -0.628753 -2.084392 H -6.076846 0.684859 -0.982918 H -5.593688 0.705873 -2.667597 NMA-30water-NPT-pos-1_09255 FINAL SINGLE POINT ENERGY -248.226572746527 Magnitude (Debye) : 4.44128 C -2.400377 -1.467605 -0.642027 H -3.025629 -2.188405 -0.166945 H -1.549828 -1.148474 -0.066661 H -1.994456 -1.836705 -1.568946 C -3.351111 -0.372991 -1.120051 O -3.071475 0.848778 -1.171885 N -4.506109 -0.812336 -1.534659 H -4.683592 -1.801009 -1.587980 C -5.685793 0.038291 -1.785113 H -6.506681 -0.619894 -2.103286 H -6.038335 0.694867 -0.966410 H -5.594531 0.700192 -2.677137 NMA-30water-NPT-pos-1_09256 FINAL SINGLE POINT ENERGY -248.226673055982 Magnitude (Debye) : 4.49459 C -2.401647 -1.461081 -0.648480 H -3.033237 -2.199982 -0.189084 H -1.560356 -1.180666 -0.065942 H -2.000082 -1.864887 -1.569782 C -3.349788 -0.376695 -1.115962 O -3.068946 0.853706 -1.170025 N -4.512031 -0.816470 -1.527185 H -4.703068 -1.792686 -1.595532 C -5.690432 0.032811 -1.781909 H -6.512627 -0.611819 -2.116843 H -5.994306 0.698474 -0.951792 H -5.589680 0.692181 -2.681291 NMA-30water-NPT-pos-1_09257 FINAL SINGLE POINT ENERGY -248.226733009818 Magnitude (Debye) : 4.52782 C -2.403679 -1.454363 -0.656040 H -3.039050 -2.215195 -0.207744 H -1.569158 -1.207188 -0.058085 H -2.004323 -1.897038 -1.572923 C -3.347430 -0.378773 -1.111703 O -3.066390 0.857748 -1.168192 N -4.519089 -0.820281 -1.519983 H -4.722774 -1.790455 -1.601793 C -5.695248 0.027711 -1.779784 H -6.516931 -0.604965 -2.123531 H -5.947122 0.695451 -0.940257 H -5.579252 0.681710 -2.678879 NMA-30water-NPT-pos-1_09258 FINAL SINGLE POINT ENERGY -248.226758604274 Magnitude (Debye) : 4.54237 C -2.406595 -1.448186 -0.664741 H -3.041655 -2.230897 -0.223841 H -1.574528 -1.227098 -0.042646 H -2.007911 -1.930121 -1.576269 C -3.344337 -0.378989 -1.107502 O -3.063888 0.860667 -1.166376 N -4.527021 -0.823667 -1.513034 H -4.741877 -1.795625 -1.606501 C -5.699929 0.023091 -1.778709 H -6.520671 -0.600011 -2.122532 H -5.899536 0.686637 -0.931938 H -5.563588 0.669539 -2.670286 NMA-30water-NPT-pos-1_09259 FINAL SINGLE POINT ENERGY -248.226216002475 Magnitude (Debye) : 4.53856 C -2.410208 -1.443186 -0.674420 H -3.040095 -2.244090 -0.238165 H -1.577838 -1.240549 -0.021673 H -2.011491 -1.960860 -1.577621 C -3.340899 -0.377253 -1.103599 O -3.061500 0.862319 -1.164570 N -4.535549 -0.826768 -1.506327 H -4.758992 -1.806230 -1.609160 C -5.704141 0.018945 -1.778563 H -6.525276 -0.597692 -2.113724 H -5.854399 0.673789 -0.926002 H -5.543225 0.657156 -2.657348 NMA-30water-NPT-pos-1_09260 FINAL SINGLE POINT ENERGY -248.224968909048 Magnitude (Debye) : 4.51554 C -2.414108 -1.439829 -0.684739 H -3.034317 -2.252653 -0.251058 H -1.582447 -1.248259 0.000959 H -2.015310 -1.986326 -1.575543 C -3.337547 -0.373633 -1.100223 O -3.059259 0.862653 -1.162768 N -4.544383 -0.829874 -1.499850 H -4.772470 -1.818350 -1.609114 C -5.707592 0.015184 -1.779148 H -6.532104 -0.598511 -2.097555 H -5.814358 0.659227 -0.921007 H -5.518889 0.646451 -2.642923 NMA-30water-NPT-pos-1_09261 FINAL SINGLE POINT ENERGY -248.223794607308 Magnitude (Debye) : 4.47238 C -2.417842 -1.438371 -0.695271 H -3.025286 -2.255725 -0.262325 H -1.591762 -1.250986 0.020990 H -2.019071 -2.004407 -1.569826 C -3.334711 -0.368353 -1.097577 O -3.057177 0.861721 -1.160963 N -4.553214 -0.833270 -1.493585 H -4.780904 -1.828139 -1.605768 C -5.710071 0.011682 -1.780229 H -6.541941 -0.602420 -2.074846 H -5.781605 0.645305 -0.915511 H -5.491534 0.639178 -2.630100 NMA-30water-NPT-pos-1_09262 FINAL SINGLE POINT ENERGY -248.223457257718 Magnitude (Debye) : 4.40904 C -2.421052 -1.438834 -0.705604 H -3.014862 -2.253790 -0.271274 H -1.607857 -1.249283 0.035000 H -2.021915 -2.014099 -1.561613 C -3.332784 -0.361793 -1.095819 O -3.055244 0.859671 -1.159154 N -4.561713 -0.837124 -1.487497 H -4.783518 -1.833300 -1.598794 C -5.711478 0.008345 -1.781572 H -6.554615 -0.608618 -2.046628 H -5.757743 0.633879 -0.908731 H -5.462463 0.636291 -2.621169 NMA-30water-NPT-pos-1_09263 FINAL SINGLE POINT ENERGY -248.224015054219 Magnitude (Debye) : 4.32766 C -2.423557 -1.441017 -0.715392 H -3.005499 -2.248502 -0.276900 H -1.630923 -1.243446 0.041090 H -2.022503 -2.015620 -1.553258 C -3.332100 -0.354480 -1.095055 O -3.053438 0.856743 -1.157343 N -4.569549 -0.841429 -1.481533 H -4.780326 -1.833734 -1.588220 C -5.711813 0.005163 -1.782992 H -6.568946 -0.615608 -2.014103 H -5.743762 0.625973 -0.900961 H -5.433481 0.637457 -2.616823 NMA-30water-NPT-pos-1_09264 FINAL SINGLE POINT ENERGY -248.224881806588 Magnitude (Debye) : 4.23388 C -2.425383 -1.444548 -0.724392 H -2.999727 -2.242167 -0.278222 H -1.659249 -1.233522 0.039159 H -2.019220 -2.010279 -1.547900 C -3.332921 -0.347051 -1.095345 O -3.051732 0.853245 -1.155543 N -4.576416 -0.845999 -1.475631 H -4.772099 -1.831529 -1.574416 C -5.711149 0.002218 -1.784353 H -6.583080 -0.621550 -1.978683 H -5.740046 0.621780 -0.893507 H -5.406852 0.641109 -2.616139 NMA-30water-NPT-pos-1_09265 FINAL SINGLE POINT ENERGY -248.225714782313 Magnitude (Debye) : 4.13769 C -2.426765 -1.449008 -0.732485 H -2.999433 -2.236928 -0.274784 H -1.689500 -1.219303 0.030916 H -2.010580 -1.999996 -1.548639 C -3.335426 -0.340203 -1.096705 O -3.050100 0.849521 -1.153777 N -4.582063 -0.850506 -1.469728 H -4.760138 -1.830295 -1.557980 C -5.709606 -0.000357 -1.785549 H -6.595051 -0.624741 -1.942038 H -5.746373 0.620922 -0.888199 H -5.385000 0.645031 -2.617277 NMA-30water-NPT-pos-1_09266 FINAL SINGLE POINT ENERGY -248.226745941840 Magnitude (Debye) : 4.05241 C -2.428092 -1.454072 -0.739703 H -3.005172 -2.233926 -0.267117 H -1.717332 -1.200368 0.019511 H -1.995811 -1.986503 -1.557367 C -3.339710 -0.334615 -1.099121 O -3.048520 0.845906 -1.152073 N -4.586316 -0.854597 -1.463771 H -4.745888 -1.833673 -1.539534 C -5.707325 -0.002431 -1.786473 H -6.603312 -0.624052 -1.906072 H -5.761894 0.622800 -0.886771 H -5.370040 0.647087 -2.618409 NMA-30water-NPT-pos-1_09267 FINAL SINGLE POINT ENERGY -248.228287790526 Magnitude (Debye) : 3.99197 C -2.429771 -1.459594 -0.746209 H -3.015875 -2.232954 -0.256876 H -1.738540 -1.176307 0.008509 H -1.975400 -1.970614 -1.573758 C -3.345768 -0.330876 -1.102549 O -3.046977 0.842686 -1.150458 N -4.589098 -0.858033 -1.457737 H -4.730539 -1.843343 -1.519532 C -5.704461 -0.003923 -1.787005 H -6.607113 -0.619207 -1.872811 H -5.785169 0.626889 -0.890343 H -5.363394 0.645778 -2.618398 NMA-30water-NPT-pos-1_09268 FINAL SINGLE POINT ENERGY -248.230021570902 Magnitude (Debye) : 3.96742 C -2.432067 -1.465558 -0.752202 H -3.029171 -2.232833 -0.246460 H -1.750597 -1.147223 0.000262 H -1.951203 -1.952114 -1.595160 C -3.353497 -0.329421 -1.106926 O -3.045472 0.840057 -1.148956 N -4.590432 -0.860789 -1.451623 H -4.714894 -1.857816 -1.498237 C -5.701176 -0.004813 -1.787018 H -6.606681 -0.610873 -1.844254 H -5.814259 0.632913 -0.899149 H -5.365565 0.640506 -2.617152 NMA-30water-NPT-pos-1_09269 FINAL SINGLE POINT ENERGY -248.231095626306 Magnitude (Debye) : 3.98438 C -2.434982 -1.471920 -0.757786 H -3.042126 -2.232198 -0.238327 H -1.753721 -1.114314 -0.005351 H -1.925971 -1.930331 -1.617537 C -3.362684 -0.330474 -1.112164 O -3.044027 0.838101 -1.147584 N -4.590423 -0.863014 -1.445444 H -4.699544 -1.873105 -1.475868 C -5.697634 -0.005154 -1.786379 H -6.603169 -0.600576 -1.822188 H -5.846893 0.640891 -0.912532 H -5.376089 0.631636 -2.615702 NMA-30water-NPT-pos-1_09270 FINAL SINGLE POINT ENERGY -248.230956003645 Magnitude (Debye) : 4.04180 C -2.438274 -1.478483 -0.762936 H -3.052020 -2.230219 -0.234352 H -1.750598 -1.079994 -0.010707 H -1.902604 -1.904850 -1.636838 C -3.372999 -0.334030 -1.118149 O -3.042690 0.836775 -1.146353 N -4.589239 -0.864901 -1.439218 H -4.685134 -1.884703 -1.452757 C -5.693994 -0.005057 -1.784955 H -6.598373 -0.590435 -1.808011 H -5.880668 0.651041 -0.929167 H -5.393644 0.620334 -2.616022 NMA-30water-NPT-pos-1_09271 FINAL SINGLE POINT ENERGY -248.229855093821 Magnitude (Debye) : 4.13208 C -2.441580 -1.484877 -0.767560 H -3.056918 -2.227009 -0.235442 H -1.744996 -1.047349 -0.018944 H -1.883495 -1.875948 -1.650058 C -3.383986 -0.339860 -1.124732 O -3.041534 0.835920 -1.145266 N -4.587101 -0.866573 -1.432975 H -4.672474 -1.889413 -1.429379 C -5.690410 -0.004668 -1.782631 H -6.594199 -0.582718 -1.802583 H -5.913254 0.663574 -0.947458 H -5.416344 0.608165 -2.620521 NMA-30water-NPT-pos-1_09272 FINAL SINGLE POINT ENERGY -248.228389886627 Magnitude (Debye) : 4.24300 C -2.444538 -1.490610 -0.771590 H -3.055982 -2.223750 -0.241415 H -1.740375 -1.019326 -0.032463 H -1.870122 -1.844685 -1.655831 C -3.395075 -0.347532 -1.131730 O -3.040651 0.835289 -1.144329 N -4.584306 -0.868026 -1.426761 H -4.662537 -1.886365 -1.406267 C -5.687057 -0.004129 -1.779352 H -6.591972 -0.579293 -1.806133 H -5.942568 0.678455 -0.965961 H -5.442170 0.596429 -2.631139 NMA-30water-NPT-pos-1_09273 FINAL SINGLE POINT ENERGY -248.226712659829 Magnitude (Debye) : 4.36112 C -2.446876 -1.495153 -0.775025 H -3.049516 -2.222541 -0.251107 H -1.739078 -0.998095 -0.052145 H -1.862838 -1.812792 -1.654639 C -3.405606 -0.356466 -1.138928 O -3.040154 0.834591 -1.143551 N -4.581235 -0.869126 -1.420660 H -4.656375 -1.877264 -1.383891 C -5.684150 -0.003534 -1.775198 H -6.591867 -0.581143 -1.818213 H -5.966901 0.695212 -0.983678 H -5.469371 0.585473 -2.648331 NMA-30water-NPT-pos-1_09274 FINAL SINGLE POINT ENERGY -248.224474371653 Magnitude (Debye) : 4.47504 C -2.448467 -1.498023 -0.777917 H -3.038703 -2.225970 -0.262727 H -1.741993 -0.984676 -0.077145 H -1.860818 -1.782455 -1.648780 C -3.414869 -0.365995 -1.146094 O -3.040167 0.833523 -1.142947 N -4.578359 -0.869655 -1.414795 H -4.655030 -1.865944 -1.362550 C -5.681964 -0.002919 -1.770427 H -6.592763 -0.588154 -1.837684 H -5.985009 0.712932 -1.000129 H -5.496584 0.574469 -2.670529 NMA-30water-NPT-pos-1_09275 FINAL SINGLE POINT ENERGY -248.221703812968 Magnitude (Debye) : 4.57619 C -2.449369 -1.498883 -0.780349 H -3.024996 -2.236342 -0.274475 H -1.748431 -0.978755 -0.104962 H -1.862235 -1.756010 -1.641999 C -3.422153 -0.375437 -1.152984 O -3.040809 0.831809 -1.142540 N -4.576205 -0.869394 -1.409316 H -4.659399 -1.857040 -1.342332 C -5.680805 -0.002281 -1.765453 H -6.592647 -0.599278 -1.862751 H -5.996176 0.730422 -1.015194 H -5.522666 0.561864 -2.694572 NMA-30water-NPT-pos-1_09276 FINAL SINGLE POINT ENERGY -248.219170281235 Magnitude (Debye) : 4.65733 C -2.449836 -1.497647 -0.782420 H -3.009347 -2.254716 -0.285266 H -1.756154 -0.978675 -0.131702 H -1.864788 -1.735549 -1.638616 C -3.426827 -0.384172 -1.159368 O -3.042170 0.829221 -1.142352 N -4.575298 -0.868256 -1.404371 H -4.670025 -1.853840 -1.323212 C -5.680955 -0.001632 -1.760769 H -6.589380 -0.612963 -1.891088 H -6.000250 0.746493 -1.028861 H -5.546467 0.546185 -2.716790 NMA-30water-NPT-pos-1_09277 FINAL SINGLE POINT ENERGY -248.217940190744 Magnitude (Debye) : 4.71095 C -2.450246 -1.494543 -0.784276 H -2.991716 -2.280215 -0.295192 H -1.761760 -0.981761 -0.152702 H -1.866626 -1.722468 -1.642058 C -3.428437 -0.391721 -1.165050 O -3.044305 0.825603 -1.142400 N -4.576090 -0.866381 -1.400071 H -4.686869 -1.856452 -1.305280 C -5.682613 -0.001027 -1.756856 H -6.581467 -0.627625 -1.920070 H -5.997660 0.760250 -1.041002 H -5.566756 0.526691 -2.734107 NMA-30water-NPT-pos-1_09278 FINAL SINGLE POINT ENERGY -248.218658423731 Magnitude (Debye) : 4.72967 C -2.450923 -1.490061 -0.786133 H -2.971250 -2.310097 -0.305353 H -1.761758 -0.985237 -0.163782 H -1.867243 -1.717103 -1.653385 C -3.426801 -0.397796 -1.169888 O -3.047216 0.820889 -1.142695 N -4.578882 -0.864102 -1.396460 H -4.709176 -1.861796 -1.288873 C -5.685848 -0.000577 -1.754109 H -6.568573 -0.642033 -1.947065 H -5.989363 0.771273 -1.051270 H -5.582286 0.503663 -2.744772 NMA-30water-NPT-pos-1_09279 FINAL SINGLE POINT ENERGY -248.221130956310 Magnitude (Debye) : 4.70911 C -2.451918 -1.484782 -0.788232 H -2.946965 -2.340580 -0.317229 H -1.754278 -0.987582 -0.162927 H -1.867657 -1.718644 -1.670818 C -3.422073 -0.402332 -1.173804 O -3.050855 0.815108 -1.143235 N -4.583757 -0.861794 -1.393510 H -4.735588 -1.865427 -1.274487 C -5.690583 -0.000428 -1.752782 H -6.551719 -0.655544 -1.969732 H -5.976724 0.779635 -1.059142 H -5.591906 0.478403 -2.748685 NMA-30water-NPT-pos-1_09280 FINAL SINGLE POINT ENERGY -248.224217438750 Magnitude (Debye) : 4.65045 C -2.452912 -1.479197 -0.790719 H -2.918419 -2.367902 -0.331992 H -1.740324 -0.989376 -0.151351 H -1.869694 -1.725390 -1.690660 C -3.414737 -0.405469 -1.176781 O -3.055120 0.808385 -1.144011 N -4.590543 -0.859723 -1.391140 H -4.764445 -1.863655 -1.262544 C -5.696599 -0.000730 -1.752949 H -6.533180 -0.668182 -1.986264 H -5.961328 0.785745 -1.064095 H -5.594692 0.453036 -2.747395 NMA-30water-NPT-pos-1_09281 FINAL SINGLE POINT ENERGY -248.226706197473 Magnitude (Debye) : 4.56078 C -2.453316 -1.473655 -0.793595 H -2.886090 -2.389196 -0.350091 H -1.723334 -0.992759 -0.132952 H -1.874983 -1.735189 -1.708873 C -3.405551 -0.407510 -1.178850 O -3.059870 0.800940 -1.145007 N -4.598847 -0.857977 -1.389240 H -4.794147 -1.854863 -1.253189 C -5.703581 -0.001593 -1.754506 H -6.516106 -0.680520 -1.995550 H -5.944786 0.790066 -1.065855 H -5.590073 0.430154 -2.743765 NMA-30water-NPT-pos-1_09282 FINAL SINGLE POINT ENERGY -248.228100020534 Magnitude (Debye) : 4.45174 C -2.452471 -1.468392 -0.796763 H -2.851425 -2.403037 -0.371107 H -1.707496 -1.000072 -0.112636 H -1.884272 -1.745865 -1.722342 C -3.395436 -0.408862 -1.180077 O -3.064941 0.793068 -1.146209 N -4.608133 -0.856469 -1.387699 H -4.823459 -1.839969 -1.246181 C -5.711184 -0.003054 -1.757219 H -6.503874 -0.693349 -1.997220 H -5.928588 0.792842 -1.064632 H -5.577983 0.412268 -2.741157 NMA-30water-NPT-pos-1_09283 FINAL SINGLE POINT ENERGY -248.228587999549 Magnitude (Debye) : 4.33771 C -2.449829 -1.463578 -0.800094 H -2.816695 -2.409672 -0.393804 H -1.696201 -1.012793 -0.094802 H -1.897171 -1.755529 -1.729563 C -3.385366 -0.409979 -1.180545 O -3.070169 0.785121 -1.147606 N -4.617816 -0.854986 -1.386428 H -4.851681 -1.822209 -1.240895 C -5.719102 -0.005058 -1.760837 H -6.499236 -0.707115 -1.991534 H -5.914028 0.793964 -1.061206 H -5.559044 0.401144 -2.742150 NMA-30water-NPT-pos-1_09284 FINAL SINGLE POINT ENERGY -248.228494036454 Magnitude (Debye) : 4.23340 C -2.445049 -1.459323 -0.803473 H -2.784706 -2.410936 -0.416339 H -1.691252 -1.031142 -0.082489 H -1.912189 -1.762782 -1.730841 C -3.376258 -0.411305 -1.180342 O -3.075401 0.777475 -1.149195 N -4.627338 -0.853269 -1.385362 H -4.878596 -1.806148 -1.236461 C -5.727108 -0.007481 -1.765211 H -6.503534 -0.721357 -1.979205 H -5.902196 0.793072 -1.056809 H -5.534745 0.397264 -2.747325 NMA-30water-NPT-pos-1_09285 FINAL SINGLE POINT ENERGY -248.227906423173 Magnitude (Debye) : 4.15055 C -2.438041 -1.455688 -0.806806 H -2.758384 -2.409765 -0.436624 H -1.692615 -1.054105 -0.077015 H -1.926937 -1.766846 -1.728197 C -3.368894 -0.413235 -1.179548 O -3.080509 0.770491 -1.150976 N -4.636238 -0.851144 -1.384451 H -4.904106 -1.795886 -1.232068 C -5.735062 -0.010170 -1.770351 H -6.516340 -0.734480 -1.961245 H -5.893992 0.789803 -1.052834 H -5.507486 0.399739 -2.754966 NMA-30water-NPT-pos-1_09286 FINAL SINGLE POINT ENERGY -248.226891559557 Magnitude (Debye) : 4.09507 C -2.428985 -1.452737 -0.810035 H -2.740267 -2.409218 -0.452843 H -1.698421 -1.079608 -0.077808 H -1.938509 -1.767583 -1.724934 C -3.363878 -0.416082 -1.178231 O -3.085388 0.764483 -1.152951 N -4.644198 -0.848648 -1.383637 H -4.927680 -1.793071 -1.227313 C -5.742880 -0.012986 -1.776365 H -6.535723 -0.744091 -1.938928 H -5.890129 0.784062 -1.050501 H -5.480326 0.406739 -2.761968 NMA-30water-NPT-pos-1_09287 FINAL SINGLE POINT ENERGY -248.225764370655 Magnitude (Debye) : 4.06687 C -2.418316 -1.450605 -0.813161 H -2.731976 -2.411235 -0.463999 H -1.705161 -1.104816 -0.082413 H -1.944092 -1.765363 -1.724747 C -3.361614 -0.420054 -1.176443 O -3.089964 0.759684 -1.155119 N -4.651057 -0.846062 -1.382842 H -4.948055 -1.796165 -1.222364 C -5.750515 -0.015822 -1.783347 H -6.558950 -0.747729 -1.913814 H -5.891096 0.776182 -1.050599 H -5.456474 0.416142 -2.765261 NMA-30water-NPT-pos-1_09288 FINAL SINGLE POINT ENERGY -248.225215715691 Magnitude (Debye) : 4.06282 C -2.406639 -1.449557 -0.816290 H -2.733834 -2.415767 -0.470233 H -1.708339 -1.126626 -0.086963 H -1.941725 -1.760713 -1.730408 C -3.362307 -0.425232 -1.174222 O -3.094188 0.756226 -1.157476 N -4.656775 -0.843807 -1.381979 H -4.963528 -1.801601 -1.217790 C -5.757921 -0.018608 -1.791292 H -6.583253 -0.743609 -1.887728 H -5.897113 0.766952 -1.053361 H -5.438722 0.426077 -2.762924 NMA-30water-NPT-pos-1_09289 FINAL SINGLE POINT ENERGY -248.226004452239 Magnitude (Debye) : 4.08013 C -2.394571 -1.449938 -0.819625 H -2.744764 -2.420862 -0.472713 H -1.703921 -1.142476 -0.087555 H -1.930906 -1.753909 -1.742526 C -3.365967 -0.431561 -1.171592 O -3.098035 0.754125 -1.160013 N -4.661376 -0.842282 -1.380971 H -4.972584 -1.805738 -1.214210 C -5.765033 -0.021292 -1.800048 H -6.606418 -0.731108 -1.862647 H -5.908072 0.757492 -1.058497 H -5.429000 0.435266 -2.754745 NMA-30water-NPT-pos-1_09290 FINAL SINGLE POINT ENERGY -248.228056552245 Magnitude (Debye) : 4.11748 C -2.382550 -1.452041 -0.823357 H -2.762544 -2.423661 -0.473168 H -1.690281 -1.151214 -0.082319 H -1.912676 -1.744823 -1.759215 C -3.372412 -0.438844 -1.168571 O -3.101507 0.753281 -1.162717 N -4.664906 -0.841752 -1.379777 H -4.974441 -1.806353 -1.212017 C -5.771773 -0.023834 -1.809307 H -6.627160 -0.710960 -1.840547 H -5.923507 0.749032 -1.065351 H -5.428130 0.443196 -2.742341 NMA-30water-NPT-pos-1_09291 FINAL SINGLE POINT ENERGY -248.230019299598 Magnitude (Debye) : 4.17365 C -2.370743 -1.455970 -0.827539 H -2.784278 -2.421613 -0.473342 H -1.669253 -1.153431 -0.072676 H -1.889162 -1.733123 -1.776911 C -3.381290 -0.446750 -1.165177 O -3.104640 0.753494 -1.165571 N -4.667431 -0.842297 -1.378399 H -4.969320 -1.803312 -1.211261 C -5.778058 -0.026198 -1.818626 H -6.645291 -0.685171 -1.823213 H -5.942597 0.742644 -1.073157 H -5.435762 0.450186 -2.728961 NMA-30water-NPT-pos-1_09292 FINAL SINGLE POINT ENERGY -248.230502717811 Magnitude (Debye) : 4.24568 C -2.359135 -1.461595 -0.832073 H -2.806945 -2.413382 -0.474596 H -1.645219 -1.150962 -0.062508 H -1.862891 -1.718639 -1.791728 C -3.392094 -0.454840 -1.161432 O -3.107502 0.754482 -1.168563 N -4.669051 -0.843815 -1.376894 H -4.958442 -1.798600 -1.211655 C -5.783821 -0.028344 -1.827478 H -6.661645 -0.656718 -1.812073 H -5.964195 0.738999 -1.081298 H -5.450548 0.457244 -2.718901 NMA-30water-NPT-pos-1_09293 FINAL SINGLE POINT ENERGY -248.229332788684 Magnitude (Debye) : 4.32799 C -2.347677 -1.468578 -0.836799 H -2.827873 -2.399268 -0.477702 H -1.623142 -1.146008 -0.056128 H -1.836221 -1.701616 -1.800607 C -3.404189 -0.462601 -1.157370 O -3.110198 0.755913 -1.171675 N -4.669929 -0.846074 -1.375364 H -4.943755 -1.795736 -1.212716 C -5.789014 -0.030220 -1.835346 H -6.677674 -0.629003 -1.808087 H -5.986908 0.738250 -1.089484 H -5.470616 0.465576 -2.716329 NMA-30water-NPT-pos-1_09294 FINAL SINGLE POINT ENERGY -248.227394910721 Magnitude (Debye) : 4.41276 C -2.336399 -1.476432 -0.841574 H -2.845096 -2.381231 -0.482783 H -1.607014 -1.140468 -0.056670 H -1.810973 -1.682774 -1.801984 C -3.416845 -0.469500 -1.153040 O -3.112848 0.757446 -1.174886 N -4.670304 -0.848812 -1.373938 H -4.927401 -1.798392 -1.214021 C -5.793610 -0.031743 -1.841861 H -6.694695 -0.605143 -1.811728 H -6.009197 0.740044 -1.097780 H -5.494246 0.475739 -2.723676 NMA-30water-NPT-pos-1_09295 FINAL SINGLE POINT ENERGY -248.225345562441 Magnitude (Debye) : 4.49046 C -2.325445 -1.484583 -0.846301 H -2.857536 -2.362564 -0.489383 H -1.599142 -1.135600 -0.065382 H -1.788216 -1.663237 -1.796066 C -3.429287 -0.475040 -1.148499 O -3.115573 0.758765 -1.178165 N -4.670503 -0.851874 -1.372735 H -4.911066 -1.808510 -1.215523 C -5.797616 -0.032791 -1.846912 H -6.713032 -0.587322 -1.823030 H -6.029540 0.743670 -1.106487 H -5.520356 0.486893 -2.740421 NMA-30water-NPT-pos-1_09296 FINAL SINGLE POINT ENERGY -248.223030835706 Magnitude (Debye) : 4.55069 C -2.315081 -1.492447 -0.850930 H -2.864950 -2.347249 -0.496663 H -1.599942 -1.131861 -0.081437 H -1.768179 -1.644374 -1.784836 C -3.440761 -0.478816 -1.143817 O -3.118481 0.759612 -1.181467 N -4.670919 -0.855303 -1.371852 H -4.895637 -1.825030 -1.217707 C -5.801111 -0.033228 -1.850644 H -6.731523 -0.576461 -1.841610 H -6.046611 0.748259 -1.115944 H -5.548405 0.496818 -2.763258 NMA-30water-NPT-pos-1_09297 FINAL SINGLE POINT ENERGY -248.220307721943 Magnitude (Debye) : 4.58398 C -2.305705 -1.499525 -0.855448 H -2.867586 -2.339011 -0.503732 H -1.607930 -1.128825 -0.101982 H -1.750302 -1.627602 -1.771730 C -3.450605 -0.480559 -1.139070 O -3.121652 0.759811 -1.184740 N -4.671932 -0.859299 -1.371349 H -4.881362 -1.844365 -1.221415 C -5.804259 -0.032976 -1.853368 H -6.747745 -0.572362 -1.866633 H -6.059441 0.752991 -1.126311 H -5.577884 0.502747 -2.787534 NMA-30water-NPT-pos-1_09298 FINAL SINGLE POINT ENERGY -248.217864469894 Magnitude (Debye) : 4.58388 C -2.297838 -1.505497 -0.859889 H -2.865620 -2.340307 -0.510048 H -1.619959 -1.125221 -0.122452 H -1.733549 -1.614141 -1.760852 C -3.458318 -0.480172 -1.134347 O -3.125130 0.759266 -1.187922 N -4.673829 -0.864085 -1.371269 H -4.868278 -1.862171 -1.227492 C -5.807264 -0.032057 -1.855441 H -6.758824 -0.574133 -1.896757 H -6.067540 0.757276 -1.137416 H -5.607887 0.502363 -2.808898 NMA-30water-NPT-pos-1_09299 FINAL SINGLE POINT ENERGY -248.217111304939 Magnitude (Debye) : 4.54842 C -2.292043 -1.510256 -0.864347 H -2.858714 -2.351653 -0.515668 H -1.632003 -1.119278 -0.137521 H -1.717035 -1.604806 -1.755686 C -3.463609 -0.477739 -1.129751 O -3.128924 0.757964 -1.190951 N -4.676734 -0.869774 -1.371641 H -4.856568 -1.875088 -1.236485 C -5.810308 -0.030617 -1.857184 H -6.762379 -0.580670 -1.930157 H -6.070942 0.760872 -1.148692 H -5.636995 0.494455 -2.824399 NMA-30water-NPT-pos-1_09300 FINAL SINGLE POINT ENERGY -248.218925177202 Magnitude (Debye) : 4.48039 C -2.288749 -1.513860 -0.868944 H -2.845984 -2.371625 -0.521221 H -1.640735 -1.109605 -0.142949 H -1.700752 -1.599858 -1.757745 C -3.466418 -0.473520 -1.125404 O -3.133018 0.755961 -1.193773 N -4.680603 -0.876300 -1.372488 H -4.846680 -1.881746 -1.248532 C -5.813503 -0.028910 -1.858836 H -6.757223 -0.591006 -1.964657 H -6.070194 0.763900 -1.159246 H -5.663381 0.479179 -2.833005 NMA-30water-NPT-pos-1_09301 FINAL SINGLE POINT ENERGY -248.222485659980 Magnitude (Debye) : 4.38706 C -2.288054 -1.516391 -0.873732 H -2.826415 -2.397434 -0.527612 H -1.645231 -1.096306 -0.137628 H -1.685884 -1.598989 -1.766001 C -3.466910 -0.467929 -1.121448 O -3.137373 0.753374 -1.196345 N -4.685247 -0.883398 -1.373827 H -4.839291 -1.883088 -1.263396 C -5.816869 -0.027269 -1.860526 H -6.743694 -0.604527 -1.997940 H -6.066247 0.766722 -1.168051 H -5.685013 0.458028 -2.835710 NMA-30water-NPT-pos-1_09302 FINAL SINGLE POINT ENERGY -248.225855430534 Magnitude (Debye) : 4.27916 C -2.289689 -1.517864 -0.878626 H -2.799402 -2.425737 -0.535676 H -1.647322 -1.081351 -0.124145 H -1.674439 -1.601423 -1.777525 C -3.465425 -0.461508 -1.118029 O -3.141940 0.750378 -1.198636 N -4.690377 -0.890638 -1.375657 H -4.835166 -1.882108 -1.280591 C -5.820336 -0.026054 -1.862248 H -6.723615 -0.621051 -2.027787 H -6.060282 0.769691 -1.174233 H -5.699882 0.433588 -2.835305 NMA-30water-NPT-pos-1_09303 FINAL SINGLE POINT ENERGY -248.227902101713 Magnitude (Debye) : 4.16881 C -2.293165 -1.518231 -0.883441 H -2.765132 -2.453353 -0.545940 H -1.650241 -1.067774 -0.107296 H -1.668460 -1.606066 -1.788824 C -3.462428 -0.454886 -1.115296 O -3.146655 0.747194 -1.200626 N -4.695660 -0.897511 -1.377959 H -4.834940 -1.882830 -1.299573 C -5.823758 -0.025595 -1.863882 H -6.699910 -0.640742 -2.052320 H -6.053511 0.772868 -1.177382 H -5.706270 0.409012 -2.835625 NMA-30water-NPT-pos-1_09304 FINAL SINGLE POINT ENERGY -248.229044716650 Magnitude (Debye) : 4.06705 C -2.297964 -1.517433 -0.887966 H -2.724731 -2.477771 -0.558507 H -1.656912 -1.058431 -0.092002 H -1.669327 -1.611661 -1.797057 C -3.458449 -0.448750 -1.113380 O -3.151441 0.744084 -1.202304 N -4.700774 -0.903577 -1.380678 H -4.838844 -1.888485 -1.319950 C -5.826949 -0.026132 -1.865273 H -6.675926 -0.663834 -2.070180 H -6.047009 0.775835 -1.177739 H -5.703053 0.387213 -2.840135 NMA-30water-NPT-pos-1_09305 FINAL SINGLE POINT ENERGY -248.230110879362 Magnitude (Debye) : 3.98209 C -2.303657 -1.515446 -0.892027 H -2.680187 -2.497432 -0.573049 H -1.668963 -1.055174 -0.081922 H -1.677356 -1.616898 -1.800747 C -3.454035 -0.443788 -1.112392 O -3.156212 0.741331 -1.203665 N -4.705442 -0.908609 -1.383731 H -4.846482 -1.899653 -1.341564 C -5.829720 -0.027782 -1.866366 H -6.654591 -0.690171 -2.080598 H -6.041624 0.777747 -1.176159 H -5.690020 0.369996 -2.850198 NMA-30water-NPT-pos-1_09306 FINAL SINGLE POINT ENERGY -248.230963120522 Magnitude (Debye) : 3.91934 C -2.309956 -1.512293 -0.895500 H -2.634149 -2.511819 -0.588864 H -1.686446 -1.058528 -0.078875 H -1.691670 -1.620514 -1.800056 C -3.449715 -0.440633 -1.112416 O -3.160880 0.739210 -1.204706 N -4.709456 -0.912640 -1.387014 H -4.856821 -1.913795 -1.364371 C -5.831908 -0.030568 -1.867292 H -6.637734 -0.718782 -2.083354 H -6.037968 0.777577 -1.173860 H -5.668069 0.357660 -2.864157 NMA-30water-NPT-pos-1_09307 FINAL SINGLE POINT ENERGY -248.231031954695 Magnitude (Debye) : 3.88257 C -2.316725 -1.508051 -0.898321 H -2.589626 -2.521345 -0.605005 H -1.707867 -1.067652 -0.082670 H -1.710293 -1.621370 -1.796722 C -3.445965 -0.439789 -1.113508 O -3.165361 0.737944 -1.205427 N -4.712655 -0.915867 -1.390426 H -4.868418 -1.926639 -1.388217 C -5.833378 -0.034476 -1.868342 H -6.625860 -0.747749 -2.078699 H -6.036446 0.774443 -1.172052 H -5.639180 0.349297 -2.878020 NMA-30water-NPT-pos-1_09308 FINAL SINGLE POINT ENERGY -248.230083346532 Magnitude (Debye) : 3.87475 C -2.323977 -1.502869 -0.900507 H -2.549650 -2.527048 -0.620466 H -1.730354 -1.080440 -0.091118 H -1.730485 -1.618524 -1.793637 C -3.443193 -0.441561 -1.115701 O -3.169587 0.737660 -1.205822 N -4.714915 -0.918514 -1.393881 H -4.879757 -1.934212 -1.412727 C -5.834020 -0.039509 -1.869846 H -6.618455 -0.774527 -2.067318 H -6.037297 0.767879 -1.171619 H -5.606095 0.343486 -2.887202 NMA-30water-NPT-pos-1_09309 FINAL SINGLE POINT ENERGY -248.228741760297 Magnitude (Debye) : 3.89759 C -2.331822 -1.496980 -0.902183 H -2.516954 -2.530152 -0.634393 H -1.750043 -1.093843 -0.100374 H -1.749374 -1.611253 -1.793990 C -3.441724 -0.445992 -1.119007 O -3.173523 0.738357 -1.205886 N -4.716141 -0.920737 -1.397313 H -4.889549 -1.934304 -1.437362 C -5.833752 -0.045696 -1.872060 H -6.614560 -0.796544 -2.050324 H -6.040629 0.757957 -1.172934 H -5.571832 0.338906 -2.888157 NMA-30water-NPT-pos-1_09310 FINAL SINGLE POINT ENERGY -248.227980815235 Magnitude (Debye) : 3.95075 C -2.340365 -1.490693 -0.903584 H -2.493710 -2.531599 -0.646260 H -1.762983 -1.104595 -0.106042 H -1.764783 -1.599038 -1.800025 C -3.441799 -0.452843 -1.123424 O -3.177172 0.739887 -1.205613 N -4.716268 -0.922583 -1.400671 H -4.896921 -1.927116 -1.461569 C -5.832521 -0.053069 -1.875092 H -6.613284 -0.811819 -2.029234 H -6.046422 0.745263 -1.175839 H -5.539201 0.334704 -2.879324 NMA-30water-NPT-pos-1_09311 FINAL SINGLE POINT ENERGY -248.228268626316 Magnitude (Debye) : 4.03175 C -2.349546 -1.484324 -0.904968 H -2.481355 -2.531753 -0.655946 H -1.766610 -1.110318 -0.105179 H -1.775888 -1.581549 -1.811975 C -3.443558 -0.461609 -1.128924 O -3.180573 0.741979 -1.205002 N -4.715265 -0.923990 -1.403911 H -4.901507 -1.915244 -1.484960 C -5.830311 -0.061628 -1.878875 H -6.614119 -0.819390 -2.005888 H -6.054506 0.730738 -1.179759 H -5.510392 0.330671 -2.861497 NMA-30water-NPT-pos-1_09312 FINAL SINGLE POINT ENERGY -248.228714678893 Magnitude (Debye) : 4.13606 C -2.359042 -1.478116 -0.906491 H -2.480529 -2.530381 -0.663686 H -1.761086 -1.110419 -0.098114 H -1.783291 -1.558729 -1.827866 C -3.447038 -0.471585 -1.135459 O -3.183796 0.744275 -1.204054 N -4.713146 -0.924835 -1.406991 H -4.903389 -1.903023 -1.507426 C -5.827157 -0.071318 -1.883156 H -6.617046 -0.819485 -1.982317 H -6.064519 0.715431 -1.183920 H -5.486696 0.327324 -2.837798 NMA-30water-NPT-pos-1_09313 FINAL SINGLE POINT ENERGY -248.228214580583 Magnitude (Debye) : 4.25680 C -2.368310 -1.472199 -0.908145 H -2.491108 -2.526889 -0.669951 H -1.749315 -1.106007 -0.088374 H -1.788506 -1.530960 -1.844325 C -3.452163 -0.481949 -1.142942 O -3.186926 0.746393 -1.202776 N -4.709988 -0.925031 -1.409872 H -4.902849 -1.895028 -1.529087 C -5.823156 -0.082019 -1.887522 H -6.622454 -0.813425 -1.960577 H -6.075849 0.700241 -1.187590 H -5.468392 0.325854 -2.813205 NMA-30water-NPT-pos-1_09314 FINAL SINGLE POINT ENERGY -248.226666451210 Magnitude (Debye) : 4.38374 C -2.376746 -1.466610 -0.909833 H -2.512306 -2.520696 -0.675298 H -1.735612 -1.099009 -0.080767 H -1.793234 -1.499171 -1.857796 C -3.458746 -0.491862 -1.151251 O -3.190052 0.747975 -1.201180 N -4.705965 -0.924660 -1.412548 H -4.899963 -1.894031 -1.550056 C -5.818458 -0.093544 -1.891484 H -6.630898 -0.803287 -1.942584 H -6.087613 0.685737 -1.190281 H -5.454979 0.327799 -2.793376 NMA-30water-NPT-pos-1_09315 FINAL SINGLE POINT ENERGY -248.224918001685 Magnitude (Debye) : 4.50353 C -2.383863 -1.461324 -0.911456 H -2.542822 -2.511546 -0.680251 H -1.724152 -1.091292 -0.079354 H -1.798791 -1.464809 -1.865545 C -3.466481 -0.500539 -1.160221 O -3.193257 0.748735 -1.199287 N -4.701363 -0.924048 -1.415063 H -4.894325 -1.899640 -1.570132 C -5.813241 -0.105632 -1.894630 H -6.642705 -0.791357 -1.929962 H -6.098686 0.672108 -1.191827 H -5.445848 0.334323 -2.782738 NMA-30water-NPT-pos-1_09316 FINAL SINGLE POINT ENERGY -248.223668950408 Magnitude (Debye) : 4.60202 C -2.389380 -1.456273 -0.912964 H -2.580981 -2.499645 -0.685228 H -1.718002 -1.084200 -0.086348 H -1.805785 -1.429699 -1.866230 C -3.474948 -0.507306 -1.169644 O -3.196612 0.748477 -1.197124 N -4.696569 -0.923716 -1.417530 H -4.885168 -1.908789 -1.588701 C -5.807672 -0.117942 -1.896781 H -6.657526 -0.779579 -1.923943 H -6.107811 0.659237 -1.192346 H -5.441069 0.345330 -2.782635 NMA-30water-NPT-pos-1_09317 FINAL SINGLE POINT ENERGY -248.222850729956 Magnitude (Debye) : 4.66756 C -2.393271 -1.451378 -0.914359 H -2.624851 -2.485563 -0.690535 H -1.718676 -1.078382 -0.101765 H -1.813988 -1.395842 -1.860148 C -3.483627 -0.511631 -1.179278 O -3.200172 0.747109 -1.194726 N -4.692019 -0.924234 -1.420107 H -4.871778 -1.917581 -1.604953 C -5.801903 -0.130065 -1.898039 H -6.674066 -0.769192 -1.925309 H -6.113764 0.646849 -1.192096 H -5.441623 0.359091 -2.790923 NMA-30water-NPT-pos-1_09318 FINAL SINGLE POINT ENERGY -248.222116662300 Magnitude (Debye) : 4.69287 C -2.395771 -1.446591 -0.915700 H -2.672324 -2.469990 -0.696398 H -1.725952 -1.073731 -0.123396 H -1.822368 -1.365207 -1.849215 C -3.491935 -0.513131 -1.188862 O -3.203981 0.744635 -1.192137 N -4.688151 -0.926078 -1.422973 H -4.853904 -1.923086 -1.618212 C -5.796119 -0.141589 -1.898699 H -6.690183 -0.760717 -1.934340 H -6.115546 0.634662 -1.191322 H -5.448817 0.372783 -2.803321 NMA-30water-NPT-pos-1_09319 FINAL SINGLE POINT ENERGY -248.221246993412 Magnitude (Debye) : 4.67476 C -2.397364 -1.441938 -0.917110 H -2.721152 -2.453469 -0.702995 H -1.737855 -1.069361 -0.146967 H -1.829281 -1.339534 -1.836655 C -3.499294 -0.511582 -1.198139 O -3.208078 0.741150 -1.189409 N -4.685342 -0.929554 -1.426287 H -4.831929 -1.924346 -1.628226 C -5.790572 -0.152163 -1.899124 H -6.703353 -0.754219 -1.950785 H -6.112544 0.622500 -1.190113 H -5.463478 0.383486 -2.815339 NMA-30water-NPT-pos-1_09320 FINAL SINGLE POINT ENERGY -248.220603908931 Magnitude (Debye) : 4.61351 C -2.398706 -1.437534 -0.918783 H -2.768992 -2.436286 -0.710460 H -1.751024 -1.063756 -0.166761 H -1.832876 -1.320214 -1.826258 C -3.505210 -0.506932 -1.206885 O -3.212493 0.736834 -1.186599 N -4.683857 -0.934755 -1.430163 H -4.806830 -1.922651 -1.635321 C -5.785568 -0.161544 -1.899640 H -6.711314 -0.749647 -1.973856 H -6.104639 0.610369 -1.188328 H -5.485451 0.389013 -2.823643 NMA-30water-NPT-pos-1_09321 FINAL SINGLE POINT ENERGY -248.221130812756 Magnitude (Debye) : 4.51318 C -2.400457 -1.433526 -0.920953 H -2.813522 -2.418593 -0.718828 H -1.761881 -1.055358 -0.177160 H -1.831726 -1.308273 -1.821184 C -3.509361 -0.499329 -1.214932 O -3.217253 0.731954 -1.183760 N -4.683804 -0.941572 -1.434654 H -4.779972 -1.921200 -1.640395 C -5.781424 -0.169610 -1.900495 H -6.712627 -0.747099 -2.002275 H -6.092242 0.598465 -1.185603 H -5.513506 0.388368 -2.826702 NMA-30water-NPT-pos-1_09322 FINAL SINGLE POINT ENERGY -248.223180284736 Magnitude (Debye) : 4.38232 C -2.403038 -1.429980 -0.923805 H -2.852650 -2.400666 -0.727957 H -1.768525 -1.043614 -0.175016 H -1.825459 -1.304450 -1.822724 C -3.511650 -0.489159 -1.222187 O -3.222361 0.726876 -1.180939 N -4.685113 -0.949747 -1.439755 H -4.752792 -1.923978 -1.644710 C -5.778420 -0.176363 -1.901827 H -6.707028 -0.746965 -2.034373 H -6.076238 0.587100 -1.181438 H -5.545467 0.381913 -2.824963 NMA-30water-NPT-pos-1_09323 FINAL SINGLE POINT ENERGY -248.225707339419 Magnitude (Debye) : 4.23352 C -2.406472 -1.426782 -0.927377 H -2.884751 -2.383136 -0.737478 H -1.772006 -1.029771 -0.161290 H -1.815020 -1.309226 -1.829763 C -3.512215 -0.477070 -1.228634 O -3.227796 0.722074 -1.178166 N -4.687553 -0.958993 -1.445423 H -4.726493 -1.933863 -1.649470 C -5.776750 -0.181913 -1.903642 H -6.695515 -0.749938 -2.068222 H -6.057863 0.576570 -1.175369 H -5.578486 0.371343 -2.820703 NMA-30water-NPT-pos-1_09324 FINAL SINGLE POINT ENERGY -248.227018162887 Magnitude (Debye) : 4.08065 C -2.410436 -1.423665 -0.931571 H -2.908857 -2.367053 -0.746812 H -1.775633 -1.016530 -0.140397 H -1.802358 -1.322721 -1.839332 C -3.511391 -0.463973 -1.234327 O -3.233498 0.718130 -1.175452 N -4.690764 -0.969118 -1.451617 H -4.701950 -1.950855 -1.655402 C -5.776502 -0.186454 -1.905821 H -6.680150 -0.756915 -2.101804 H -6.038547 0.566983 -1.167191 H -5.609455 0.359370 -2.817483 NMA-30water-NPT-pos-1_09325 FINAL SINGLE POINT ENERGY -248.226633543970 Magnitude (Debye) : 3.93771 C -2.414470 -1.420329 -0.936232 H -2.924715 -2.353737 -0.755249 H -1.783061 -1.006887 -0.117959 H -1.789746 -1.344542 -1.847827 C -3.509645 -0.450987 -1.239377 O -3.239376 0.715704 -1.172790 N -4.694311 -0.980057 -1.458311 H -4.679870 -1.971869 -1.662645 C -5.777663 -0.190210 -1.908185 H -6.663562 -0.768753 -2.133173 H -6.019751 0.558143 -1.157143 H -5.635515 0.348992 -2.818976 NMA-30water-NPT-pos-1_09326 FINAL SINGLE POINT ENERGY -248.225718246687 Magnitude (Debye) : 3.81763 C -2.418166 -1.416556 -0.941212 H -2.932690 -2.344470 -0.762066 H -1.796801 -1.003120 -0.098850 H -1.779122 -1.373708 -1.852151 C -3.507493 -0.439313 -1.243934 O -3.245327 0.715468 -1.170158 N -4.697736 -0.991786 -1.465491 H -4.660963 -1.992324 -1.671004 C -5.780141 -0.193382 -1.910609 H -6.648217 -0.785888 -2.160582 H -6.002841 0.549556 -1.145977 H -5.654556 0.342441 -2.827326 NMA-30water-NPT-pos-1_09327 FINAL SINGLE POINT ENERGY -248.225684642475 Magnitude (Debye) : 3.73204 C -2.421268 -1.412280 -0.946386 H -2.933556 -2.340106 -0.766646 H -1.817670 -1.006335 -0.086212 H -1.771644 -1.408714 -1.850422 C -3.505420 -0.430047 -1.248164 O -3.251263 0.717987 -1.167528 N -4.700623 -1.004202 -1.473139 H -4.645939 -2.008204 -1.680293 C -5.783806 -0.196115 -1.913135 H -6.635738 -0.807952 -2.182551 H -5.989007 0.540579 -1.134848 H -5.665491 0.340336 -2.841916 NMA-30water-NPT-pos-1_09328 FINAL SINGLE POINT ENERGY -248.227001031607 Magnitude (Debye) : 3.69020 C -2.423711 -1.407617 -0.951655 H -2.928277 -2.340750 -0.768591 H -1.844769 -1.016354 -0.081099 H -1.767474 -1.447699 -1.842273 C -3.503819 -0.423967 -1.252224 O -3.257137 0.723587 -1.164879 N -4.702647 -1.017058 -1.481229 H -4.635366 -2.017449 -1.690571 C -5.788521 -0.198529 -1.915978 H -6.626595 -0.833593 -2.197910 H -5.979213 0.530632 -1.125058 H -5.668253 0.341665 -2.859510 NMA-30water-NPT-pos-1_09329 FINAL SINGLE POINT ENERGY -248.228860800700 Magnitude (Debye) : 3.69713 C -2.425629 -1.402856 -0.956955 H -2.917887 -2.345647 -0.767778 H -1.875650 -1.031764 -0.082346 H -1.765750 -1.488665 -1.828822 C -3.502955 -0.421370 -1.256249 O -3.262971 0.732250 -1.162208 N -4.703596 -1.029938 -1.489714 H -4.629504 -2.020506 -1.702229 C -5.794140 -0.200764 -1.919434 H -6.620323 -0.860655 -2.205891 H -5.974180 0.519391 -1.117737 H -5.663607 0.344493 -2.875643 NMA-30water-NPT-pos-1_09330 FINAL SINGLE POINT ENERGY -248.230074249695 Magnitude (Debye) : 3.75264 C -2.427313 -1.398420 -0.962279 H -2.903506 -2.353353 -0.764376 H -1.906631 -1.050093 -0.086661 H -1.764784 -1.529694 -1.812363 C -3.502970 -0.422029 -1.260337 O -3.268851 0.743587 -1.159535 N -4.703375 -1.042293 -1.498530 H -4.628235 -2.020169 -1.715987 C -5.800501 -0.203018 -1.923766 H -6.616066 -0.886658 -2.206250 H -5.974374 0.506892 -1.113593 H -5.652885 0.346822 -2.886215 NMA-30water-NPT-pos-1_09331 FINAL SINGLE POINT ENERGY -248.230119290140 Magnitude (Debye) : 3.85243 C -2.429122 -1.394787 -0.967677 H -2.886429 -2.362128 -0.758784 H -1.933469 -1.068262 -0.089321 H -1.762512 -1.569094 -1.795725 C -3.503904 -0.425285 -1.264550 O -3.274914 0.756915 -1.156903 N -4.701998 -1.053520 -1.507599 H -4.631092 -2.020627 -1.732747 C -5.807408 -0.205534 -1.929119 H -6.613106 -0.909352 -2.199379 H -5.979997 0.493525 -1.112792 H -5.637722 0.347177 -2.888568 NMA-30water-NPT-pos-1_09332 FINAL SINGLE POINT ENERGY -248.229478518152 Magnitude (Debye) : 3.98811 C -2.431322 -1.392381 -0.973196 H -2.868167 -2.370370 -0.751540 H -1.952540 -1.083422 -0.085972 H -1.757163 -1.605389 -1.781380 C -3.505727 -0.430224 -1.268921 O -3.281309 0.771383 -1.154370 N -4.699542 -1.063102 -1.516850 H -4.637434 -2.025559 -1.753223 C -5.814630 -0.208570 -1.935478 H -6.611203 -0.927160 -2.186330 H -5.990963 0.479935 -1.114980 H -5.619790 0.344922 -2.881990 NMA-30water-NPT-pos-1_09333 FINAL SINGLE POINT ENERGY -248.228453370005 Magnitude (Debye) : 4.14762 C -2.433931 -1.391480 -0.978748 H -2.850383 -2.376930 -0.743206 H -1.962176 -1.093876 -0.075095 H -1.747917 -1.637151 -1.770641 C -3.508357 -0.435873 -1.273450 O -3.288166 0.786120 -1.151995 N -4.696123 -1.070765 -1.526250 H -4.646620 -2.035990 -1.777433 C -5.821901 -0.212368 -1.942642 H -6.610698 -0.939443 -2.168743 H -6.006872 0.466854 -1.119449 H -5.600558 0.340392 -2.867851 NMA-30water-NPT-pos-1_09334 FINAL SINGLE POINT ENERGY -248.226330888457 Magnitude (Debye) : 4.31518 C -2.436672 -1.392182 -0.984044 H -2.834743 -2.381243 -0.734284 H -1.963133 -1.099400 -0.059190 H -1.735219 -1.662862 -1.763401 C -3.511669 -0.441340 -1.278117 O -3.295577 0.800332 -1.149835 N -4.691877 -1.076530 -1.535821 H -4.658027 -2.049502 -1.804412 C -5.828945 -0.217127 -1.950232 H -6.612441 -0.946550 -2.148694 H -6.026994 0.454907 -1.125375 H -5.581121 0.334876 -2.849406 NMA-30water-NPT-pos-1_09335 FINAL SINGLE POINT ENERGY -248.222771525767 Magnitude (Debye) : 4.47293 C -2.439085 -1.394436 -0.988680 H -2.822728 -2.383307 -0.725169 H -1.957811 -1.100768 -0.043473 H -1.720558 -1.680986 -1.758536 C -3.515495 -0.445901 -1.282877 O -3.303589 0.813362 -1.147940 N -4.686976 -1.080623 -1.545631 H -4.670910 -2.061593 -1.832435 C -5.835510 -0.222983 -1.957741 H -6.617546 -0.949641 -2.128478 H -6.050277 0.444458 -1.132073 H -5.562152 0.330342 -2.831127 NMA-30water-NPT-pos-1_09336 FINAL SINGLE POINT ENERGY -248.218816821385 Magnitude (Debye) : 4.60385 C -2.440700 -1.398088 -0.992281 H -2.815489 -2.383563 -0.716152 H -1.949011 -1.099041 -0.033409 H -1.705905 -1.690264 -1.754632 C -3.519632 -0.449016 -1.287664 O -3.312216 0.824702 -1.146359 N -4.681634 -1.083310 -1.555764 H -4.684298 -2.067912 -1.859588 C -5.841395 -0.229981 -1.964652 H -6.626980 -0.950283 -2.110351 H -6.075383 0.435538 -1.139164 H -5.544118 0.328763 -2.817386 NMA-30water-NPT-pos-1_09337 FINAL SINGLE POINT ENERGY -248.216149419051 Magnitude (Debye) : 4.69471 C -2.441173 -1.402903 -0.994595 H -2.813720 -2.382699 -0.707457 H -1.939076 -1.095127 -0.032932 H -1.693116 -1.690034 -1.750628 C -3.523840 -0.450323 -1.292391 O -3.321450 0.833981 -1.145135 N -4.676106 -1.084782 -1.566282 H -4.697049 -2.065886 -1.884305 C -5.846458 -0.238044 -1.970591 H -6.641065 -0.949910 -2.096303 H -6.100771 0.427893 -1.146588 H -5.527755 0.331151 -2.810827 NMA-30water-NPT-pos-1_09338 FINAL SINGLE POINT ENERGY -248.215493165362 Magnitude (Debye) : 4.73823 C -2.440362 -1.408589 -0.995520 H -2.817580 -2.381410 -0.699300 H -1.929513 -1.089609 -0.043708 H -1.683501 -1.680441 -1.746197 C -3.527853 -0.449611 -1.296960 O -3.331265 0.840948 -1.144307 N -4.670673 -1.085098 -1.577204 H -4.707988 -2.055425 -1.905737 C -5.850615 -0.246971 -1.975428 H -6.659097 -0.949376 -2.087894 H -6.124835 0.421088 -1.154493 H -5.514493 0.336891 -2.811411 NMA-30water-NPT-pos-1_09339 FINAL SINGLE POINT ENERGY -248.216382871372 Magnitude (Debye) : 4.73430 C -2.438350 -1.414827 -0.995095 H -2.826657 -2.380165 -0.691946 H -1.920859 -1.082679 -0.064977 H -1.677605 -1.662483 -1.741875 C -3.531407 -0.446801 -1.301270 O -3.341637 0.845450 -1.143907 N -4.665620 -1.084174 -1.588500 H -4.716068 -2.038977 -1.923945 C -5.853854 -0.256478 -1.979267 H -6.679287 -0.948826 -2.086178 H -6.146067 0.414649 -1.163052 H -5.506376 0.343947 -2.816881 NMA-30water-NPT-pos-1_09340 FINAL SINGLE POINT ENERGY -248.217893708577 Magnitude (Debye) : 4.68965 C -2.435437 -1.421305 -0.993499 H -2.839979 -2.379040 -0.685740 H -1.912634 -1.074076 -0.093664 H -1.675207 -1.637896 -1.738992 C -3.534268 -0.441937 -1.305225 O -3.352536 0.847431 -1.143961 N -4.661203 -1.081821 -1.600085 H -4.720510 -2.021019 -1.939869 C -5.856247 -0.266262 -1.982346 H -6.699114 -0.947928 -2.091681 H -6.163231 0.408175 -1.172277 H -5.505486 0.349765 -2.824152 NMA-30water-NPT-pos-1_09341 FINAL SINGLE POINT ENERGY -248.219666174382 Magnitude (Debye) : 4.61525 C -2.432085 -1.427745 -0.991028 H -2.856097 -2.377727 -0.681073 H -1.903430 -1.063082 -0.124826 H -1.675561 -1.608887 -1.739381 C -3.536258 -0.435182 -1.308748 O -3.363925 0.846927 -1.144476 N -4.657620 -1.077826 -1.611844 H -4.720823 -2.006703 -1.954913 C -5.857941 -0.276053 -1.984942 H -6.715909 -0.946284 -2.104408 H -6.175478 0.401429 -1.181893 H -5.513306 0.352186 -2.830614 NMA-30water-NPT-pos-1_09342 FINAL SINGLE POINT ENERGY -248.222037706111 Magnitude (Debye) : 4.52157 C -2.428813 -1.433907 -0.988058 H -2.873263 -2.375700 -0.678287 H -1.891356 -1.048755 -0.152776 H -1.677875 -1.577792 -1.744819 C -3.537277 -0.426836 -1.311784 O -3.375744 0.844084 -1.145444 N -4.654989 -1.072100 -1.623676 H -4.716692 -1.999648 -1.970135 C -5.859120 -0.285639 -1.987302 H -6.727444 -0.943801 -2.123867 H -6.182424 0.394364 -1.191296 H -5.530342 0.350018 -2.834852 NMA-30water-NPT-pos-1_09343 FINAL SINGLE POINT ENERGY -248.225122140229 Magnitude (Debye) : 4.41457 C -2.426029 -1.439535 -0.984942 H -2.889672 -2.372502 -0.677553 H -1.875030 -1.030590 -0.173012 H -1.681887 -1.546759 -1.756313 C -3.537312 -0.417346 -1.314305 O -3.387903 0.839175 -1.146832 N -4.653342 -1.064814 -1.635553 H -4.707830 -1.999997 -1.985459 C -5.859971 -0.294861 -1.989613 H -6.732377 -0.940900 -2.149124 H -6.184164 0.387093 -1.199616 H -5.556020 0.343265 -2.836879 NMA-30water-NPT-pos-1_09344 FINAL SINGLE POINT ENERGY -248.228113289938 Magnitude (Debye) : 4.29608 C -2.423886 -1.444284 -0.981910 H -2.903741 -2.368019 -0.678776 H -1.854699 -1.009372 -0.184041 H -1.688199 -1.517591 -1.773568 C -3.536440 -0.407316 -1.316311 O -3.400279 0.832605 -1.148588 N -4.652620 -1.056390 -1.647518 H -4.694029 -2.004420 -1.999630 C -5.860659 -0.303615 -1.991987 H -6.730475 -0.938572 -2.178866 H -6.181233 0.379789 -1.205869 H -5.588797 0.333131 -2.838058 NMA-30water-NPT-pos-1_09345 FINAL SINGLE POINT ENERGY -248.229838754844 Magnitude (Debye) : 4.16811 C -2.422255 -1.447688 -0.979053 H -2.914315 -2.362631 -0.681576 H -1.832533 -0.987461 -0.187638 H -1.698097 -1.491752 -1.794980 C -3.534816 -0.397494 -1.317837 O -3.412721 0.824912 -1.150636 N -4.652672 -1.047364 -1.659644 H -4.675391 -2.008061 -2.010933 C -5.861320 -0.311825 -1.994460 H -6.722609 -0.938297 -2.211502 H -6.174515 0.372556 -1.209190 H -5.626443 0.321778 -2.840702 NMA-30water-NPT-pos-1_09346 FINAL SINGLE POINT ENERGY -248.230051861221 Magnitude (Debye) : 4.03691 C -2.420844 -1.449226 -0.976386 H -2.920757 -2.357155 -0.685361 H -1.811736 -0.968107 -0.187372 H -1.712978 -1.470420 -1.818161 C -3.532660 -0.388737 -1.318939 O -3.425067 0.816749 -1.152882 N -4.653258 -1.038231 -1.671981 H -4.652490 -2.006764 -2.018049 C -5.862060 -0.319414 -1.997035 H -6.710479 -0.941818 -2.245258 H -6.165117 0.365291 -1.209079 H -5.666474 0.311752 -2.847278 NMA-30water-NPT-pos-1_09347 FINAL SINGLE POINT ENERGY -248.229512525721 Magnitude (Debye) : 3.91399 C -2.419369 -1.448436 -0.973936 H -2.922881 -2.352590 -0.689460 H -1.795282 -0.954361 -0.186818 H -1.733713 -1.454498 -1.840694 C -3.530232 -0.381930 -1.319698 O -3.437159 0.808833 -1.155218 N -4.654087 -1.029353 -1.684535 H -4.626352 -1.998487 -2.020576 C -5.862977 -0.326269 -1.999747 H -6.696085 -0.950761 -2.278256 H -6.154254 0.357619 -1.205582 H -5.706616 0.305127 -2.859282 NMA-30water-NPT-pos-1_09348 FINAL SINGLE POINT ENERGY -248.228994235511 Magnitude (Debye) : 3.81459 C -2.417677 -1.445027 -0.971759 H -2.920776 -2.349748 -0.693280 H -1.785053 -0.948260 -0.188465 H -1.760257 -1.444576 -1.860759 C -3.527807 -0.377879 -1.320196 O -3.448859 0.801877 -1.157530 N -4.654853 -1.020912 -1.697259 H -4.598300 -1.983874 -2.019179 C -5.864190 -0.332222 -2.002742 H -6.681078 -0.966173 -2.308558 H -6.143161 0.348941 -1.199320 H -5.745090 0.302736 -2.876310 NMA-30water-NPT-pos-1_09349 FINAL SINGLE POINT ENERGY -248.228836101586 Magnitude (Debye) : 3.75414 C -2.415806 -1.438940 -0.969937 H -2.914602 -2.348911 -0.696420 H -1.781459 -0.950444 -0.193297 H -1.791542 -1.440886 -1.877518 C -3.525653 -0.377173 -1.320504 O -3.460055 0.796490 -1.159715 N -4.655270 -1.012926 -1.710067 H -4.569739 -1.966152 -2.015461 C -5.865861 -0.337093 -2.006288 H -6.666282 -0.988155 -2.334206 H -6.133046 0.338583 -1.191355 H -5.780603 0.304011 -2.895993 NMA-30water-NPT-pos-1_09350 FINAL SINGLE POINT ENERGY -248.228848906775 Magnitude (Debye) : 3.74451 C -2.413983 -1.430371 -0.968575 H -2.904491 -2.349683 -0.698699 H -1.783327 -0.960040 -0.200686 H -1.825616 -1.443295 -1.891205 C -3.524005 -0.380051 -1.320660 O -3.470662 0.793079 -1.161686 N -4.655095 -1.005296 -1.722855 H -4.541979 -1.950200 -2.011541 C -5.868185 -0.340751 -2.010713 H -6.651638 -1.015759 -2.353334 H -6.125046 0.325981 -1.182920 H -5.812212 0.307472 -2.914873 NMA-30water-NPT-pos-1_09351 FINAL SINGLE POINT ENERGY -248.228877627054 Magnitude (Debye) : 3.78955 C -2.412586 -1.419742 -0.967809 H -2.890603 -2.351120 -0.700100 H -1.787961 -0.974773 -0.208463 H -1.859973 -1.451329 -1.902927 C -3.523057 -0.386331 -1.320655 O -3.480607 0.791785 -1.163390 N -4.654134 -0.997942 -1.735542 H -4.516231 -1.940573 -2.009330 C -5.871340 -0.343177 -2.016304 H -6.636564 -1.047222 -2.364390 H -6.120181 0.310839 -1.175147 H -5.839238 0.311442 -2.929581 NMA-30water-NPT-pos-1_09352 FINAL SINGLE POINT ENERGY -248.228907577792 Magnitude (Debye) : 3.88332 C -2.412050 -1.407627 -0.967818 H -2.873280 -2.352074 -0.700663 H -1.791562 -0.991399 -0.213382 H -1.892020 -1.464237 -1.914147 C -3.522956 -0.395421 -1.320439 O -3.489823 0.792474 -1.164804 N -4.652225 -0.990948 -1.748115 H -4.493840 -1.939178 -2.009816 C -5.875426 -0.344474 -2.023234 H -6.620456 -1.080374 -2.366409 H -6.119298 0.293197 -1.168849 H -5.861263 0.314586 -2.937721 NMA-30water-NPT-pos-1_09353 FINAL SINGLE POINT ENERGY -248.228949314860 Magnitude (Debye) : 4.01236 C -2.412716 -1.394637 -0.968787 H -2.853191 -2.351568 -0.700364 H -1.790334 -1.006622 -0.212367 H -1.919581 -1.481020 -1.925944 C -3.523801 -0.406420 -1.319930 O -3.498241 0.794802 -1.165930 N -4.649234 -0.984621 -1.760635 H -4.476482 -1.944355 -2.012869 C -5.880435 -0.344855 -2.031512 H -6.603097 -1.113066 -2.359204 H -6.123005 0.273420 -1.164426 H -5.878165 0.316222 -2.938358 NMA-30water-NPT-pos-1_09354 FINAL SINGLE POINT ENERGY -248.228802039699 Magnitude (Debye) : 4.16045 C -2.414671 -1.381302 -0.970802 H -2.831372 -2.349074 -0.699054 H -1.782155 -1.018236 -0.204401 H -1.941257 -1.500424 -1.938384 C -3.525648 -0.418252 -1.319039 O -3.505799 0.798296 -1.166792 N -4.645080 -0.979382 -1.773209 H -4.465955 -1.952177 -2.017687 C -5.886241 -0.344621 -2.040964 H -6.584852 -1.143510 -2.343452 H -6.131615 0.252108 -1.161897 H -5.890130 0.316494 -2.932214 NMA-30water-NPT-pos-1_09355 FINAL SINGLE POINT ENERGY -248.227890515862 Magnitude (Debye) : 4.31237 C -2.417653 -1.368018 -0.973763 H -2.809133 -2.344565 -0.696447 H -1.767718 -1.025653 -0.191722 H -1.956506 -1.520928 -1.950368 C -3.528511 -0.429806 -1.317687 O -3.512447 0.802453 -1.167420 N -4.639780 -0.975607 -1.785946 H -4.463669 -1.958658 -2.023393 C -5.892628 -0.344135 -2.051232 H -6.566672 -1.170481 -2.320636 H -6.145090 0.229985 -1.161022 H -5.897648 0.316435 -2.921647 NMA-30water-NPT-pos-1_09356 FINAL SINGLE POINT ENERGY -248.225797133267 Magnitude (Debye) : 4.45476 C -2.421133 -1.355091 -0.977410 H -2.787892 -2.338403 -0.692192 H -1.750053 -1.029378 -0.179043 H -1.965494 -1.540806 -1.960063 C -3.532366 -0.440040 -1.315822 O -3.518168 0.806802 -1.167850 N -4.633490 -0.973519 -1.798934 H -4.470232 -1.961346 -2.029418 C -5.899326 -0.343787 -2.061814 H -6.549950 -1.193390 -2.292891 H -6.163021 0.207791 -1.161486 H -5.901464 0.317836 -2.910309 NMA-30water-NPT-pos-1_09357 FINAL SINGLE POINT ENERGY -248.222962066451 Magnitude (Debye) : 4.57560 C -2.424496 -1.342807 -0.981430 H -2.768991 -2.331099 -0.685969 H -1.732960 -1.030079 -0.171499 H -1.968841 -1.558303 -1.965612 C -3.537153 -0.448054 -1.313428 O -3.522982 0.810949 -1.168114 N -4.626510 -0.973137 -1.812233 H -4.485285 -1.959996 -2.035617 C -5.906060 -0.343948 -2.072150 H -6.536274 -1.212194 -2.262785 H -6.184623 0.186230 -1.163065 H -5.902509 0.322713 -2.902236 NMA-30water-NPT-pos-1_09358 FINAL SINGLE POINT ENERGY -248.220484670590 Magnitude (Debye) : 4.66442 C -2.427205 -1.331459 -0.985547 H -2.753528 -2.323066 -0.677596 H -1.719608 -1.028012 -0.172939 H -1.967366 -1.571867 -1.965758 C -3.542772 -0.453147 -1.310527 O -3.526941 0.814588 -1.168235 N -4.619245 -0.974282 -1.825872 H -4.507590 -1.956531 -2.042227 C -5.912580 -0.344890 -2.081752 H -6.527105 -1.227184 -2.233055 H -6.208766 0.165967 -1.165719 H -5.901780 0.332271 -2.900382 NMA-30water-NPT-pos-1_09359 FINAL SINGLE POINT ENERGY -248.219195377400 Magnitude (Debye) : 4.71388 C -2.428892 -1.321332 -0.989553 H -2.742269 -2.314462 -0.667091 H -1.711812 -1.022887 -0.185140 H -1.961897 -1.580366 -1.960230 C -3.549090 -0.454864 -1.307176 O -3.530119 0.817512 -1.168224 N -4.612145 -0.976623 -1.839842 H -4.535310 -1.954351 -2.049674 C -5.918676 -0.346711 -2.090337 H -6.523487 -1.238727 -2.206368 H -6.234044 0.147651 -1.169581 H -5.900259 0.345889 -2.905294 NMA-30water-NPT-pos-1_09360 FINAL SINGLE POINT ENERGY -248.219177513188 Magnitude (Debye) : 4.72126 C -2.429417 -1.312661 -0.993319 H -2.735605 -2.305156 -0.654697 H -1.709746 -1.013927 -0.207611 H -1.953140 -1.583244 -1.949878 C -3.555946 -0.453024 -1.303472 O -3.532590 0.819612 -1.168080 N -4.605631 -0.979783 -1.854111 H -4.566391 -1.956845 -2.058240 C -5.924189 -0.349338 -2.097851 H -6.525861 -1.247042 -2.185118 H -6.258897 0.131931 -1.174857 H -5.898873 0.360960 -2.914993 NMA-30water-NPT-pos-1_09361 FINAL SINGLE POINT ENERGY -248.219953903004 Magnitude (Debye) : 4.68836 C -2.428882 -1.305602 -0.996800 H -2.733545 -2.294824 -0.640831 H -1.711884 -0.999941 -0.237658 H -1.941612 -1.580601 -1.936607 C -3.563169 -0.447749 -1.299550 O -3.534426 0.820891 -1.167788 N -4.600043 -0.983472 -1.868637 H -4.598816 -1.965505 -2.067670 C -5.929008 -0.352602 -2.104395 H -6.534018 -1.252103 -2.171273 H -6.281753 0.119421 -1.181699 H -5.898438 0.373834 -2.926142 NMA-30water-NPT-pos-1_09362 FINAL SINGLE POINT ENERGY -248.220998259979 Magnitude (Debye) : 4.61991 C -2.427615 -1.300218 -1.000033 H -2.735723 -2.283101 -0.626007 H -1.715196 -0.979433 -0.270770 H -1.927670 -1.573148 -1.923101 C -3.570597 -0.439452 -1.295591 O -3.535692 0.821462 -1.167331 N -4.595632 -0.987564 -1.883374 H -4.630619 -1.978920 -2.077039 C -5.933074 -0.356338 -2.110123 H -6.547195 -1.253688 -2.166264 H -6.301175 0.110640 -1.190088 H -5.899593 0.381127 -2.935543 NMA-30water-NPT-pos-1_09363 FINAL SINGLE POINT ENERGY -248.222385730029 Magnitude (Debye) : 4.52250 C -2.426081 -1.296470 -1.003106 H -2.741419 -2.269738 -0.610728 H -1.716014 -0.950898 -0.301696 H -1.911655 -1.562029 -1.912250 C -3.578089 -0.428808 -1.291813 O -3.536449 0.821548 -1.166689 N -4.592569 -0.992059 -1.898262 H -4.659817 -1.993543 -2.085019 C -5.936380 -0.360447 -2.115168 H -6.564250 -1.251516 -2.170910 H -6.315992 0.105928 -1.199779 H -5.902735 0.380664 -2.941143 NMA-30water-NPT-pos-1_09364 FINAL SINGLE POINT ENERGY -248.224546626887 Magnitude (Debye) : 4.40434 C -2.424691 -1.294186 -1.006067 H -2.749621 -2.254741 -0.595384 H -1.711771 -0.913553 -0.326361 H -1.894156 -1.548522 -1.906350 C -3.585537 -0.416684 -1.288472 O -3.536762 0.821459 -1.165843 N -4.590953 -0.996962 -1.913206 H -4.684493 -2.005545 -2.090330 C -5.938965 -0.364914 -2.119619 H -6.583860 -1.245419 -2.185364 H -6.325387 0.105381 -1.210289 H -5.907976 0.371916 -2.942469 NMA-30water-NPT-pos-1_09365 FINAL SINGLE POINT ENERGY -248.227125130228 Magnitude (Debye) : 4.27538 C -2.423609 -1.293025 -1.008852 H -2.759126 -2.238449 -0.580181 H -1.702810 -0.868315 -0.343659 H -1.876298 -1.533735 -1.906330 C -3.592865 -0.404061 -1.285840 O -3.536702 0.821568 -1.164773 N -4.590823 -1.002191 -1.928067 H -4.703050 -2.012401 -2.092100 C -5.940909 -0.369797 -2.123511 H -6.604704 -1.235492 -2.209091 H -6.328946 0.108798 -1.220967 H -5.915141 0.356089 -2.940687 NMA-30water-NPT-pos-1_09366 FINAL SINGLE POINT ENERGY -248.228998018002 Magnitude (Debye) : 4.14716 C -2.422703 -1.292473 -1.011307 H -2.768683 -2.221549 -0.565136 H -1.692531 -0.818192 -0.355502 H -1.859835 -1.518467 -1.911462 C -3.600024 -0.391942 -1.284190 O -3.536351 0.822260 -1.163463 N -4.592154 -1.007536 -1.942668 H -4.714449 -2.013696 -2.090005 C -5.942321 -0.375216 -2.126833 H -6.625588 -1.222169 -2.240883 H -6.326660 0.115663 -1.231101 H -5.923792 0.335933 -2.938393 NMA-30water-NPT-pos-1_09367 FINAL SINGLE POINT ENERGY -248.229397819114 Magnitude (Debye) : 4.03180 C -2.421688 -1.291916 -1.013290 H -2.777104 -2.204958 -0.550138 H -1.685632 -0.767535 -0.365146 H -1.846904 -1.503282 -1.919745 C -3.606977 -0.381252 -1.283773 O -3.535795 0.823888 -1.161900 N -4.594858 -1.012657 -1.956811 H -4.718334 -2.011266 -2.084236 C -5.943327 -0.381302 -2.129556 H -6.645521 -1.206231 -2.278918 H -6.318869 0.125166 -1.240074 H -5.933270 0.315151 -2.938964 NMA-30water-NPT-pos-1_09368 FINAL SINGLE POINT ENERGY -248.228860114573 Magnitude (Debye) : 3.94176 C -2.420316 -1.290757 -1.014742 H -2.783335 -2.189594 -0.535076 H -1.686110 -0.720772 -0.375451 H -1.839535 -1.488686 -1.928741 C -3.613691 -0.372743 -1.284794 O -3.535118 0.826712 -1.160077 N -4.598786 -1.017131 -1.970289 H -4.715009 -2.008709 -2.075329 C -5.944046 -0.388123 -2.131700 H -6.663720 -1.188734 -2.320893 H -6.306188 0.136271 -1.247502 H -5.942760 0.297308 -2.945357 NMA-30water-NPT-pos-1_09369 FINAL SINGLE POINT ENERGY -248.228467369504 Magnitude (Debye) : 3.88792 C -2.418492 -1.288512 -1.015682 H -2.786459 -2.176110 -0.519977 H -1.696175 -0.681395 -0.388021 H -1.839155 -1.475259 -1.936383 C -3.620131 -0.366913 -1.287397 O -3.534392 0.830853 -1.158002 N -4.603738 -1.020546 -1.982913 H -4.705222 -2.010051 -2.063893 C -5.944590 -0.395604 -2.133426 H -6.679575 -1.170875 -2.364199 H -6.289427 0.147804 -1.253336 H -5.951349 0.284554 -2.958656 NMA-30water-NPT-pos-1_09370 FINAL SINGLE POINT ENERGY -248.228673659244 Magnitude (Debye) : 3.87681 C -2.416322 -1.284866 -1.016162 H -2.785699 -2.164723 -0.505096 H -1.715936 -0.651379 -0.403015 H -1.846259 -1.463690 -1.941528 C -3.626262 -0.363967 -1.291659 O -3.533676 0.836266 -1.155701 N -4.609479 -1.022653 -1.994529 H -4.689860 -2.017687 -2.050376 C -5.945053 -0.403494 -2.135074 H -6.692604 -1.153835 -2.406143 H -6.269537 0.158576 -1.257869 H -5.958064 0.276981 -2.977331 NMA-30water-NPT-pos-1_09371 FINAL SINGLE POINT ENERGY -248.228760431619 Magnitude (Debye) : 3.90824 C -2.414111 -1.279705 -1.016252 H -2.780456 -2.155223 -0.490910 H -1.743422 -0.630865 -0.419197 H -1.860302 -1.454737 -1.944186 C -3.632051 -0.363809 -1.297583 O -3.533017 0.842737 -1.153223 N -4.615750 -1.023478 -2.005021 H -4.669793 -2.030735 -2.035070 C -5.945521 -0.411425 -2.137100 H -6.702444 -1.138688 -2.444158 H -6.247572 0.167490 -1.261627 H -5.961953 0.273082 -2.997858 NMA-30water-NPT-pos-1_09372 FINAL SINGLE POINT ENERGY -248.227800871175 Magnitude (Debye) : 3.97546 C -2.412341 -1.273122 -1.016043 H -2.770401 -2.147140 -0.478016 H -1.774748 -0.617969 -0.434035 H -1.879788 -1.449151 -1.945467 C -3.637473 -0.366083 -1.305103 O -3.532459 0.849919 -1.150641 N -4.622265 -1.023316 -2.014294 H -4.646033 -2.045266 -2.018353 C -5.946060 -0.419008 -2.139962 H -6.708914 -1.126383 -2.476014 H -6.224688 0.173655 -1.265205 H -5.962209 0.270817 -3.016181 NMA-30water-NPT-pos-1_09373 FINAL SINGLE POINT ENERGY -248.225677643886 Magnitude (Debye) : 4.06764 C -2.411600 -1.265399 -1.015668 H -2.755586 -2.139993 -0.466956 H -1.804635 -0.608950 -0.444053 H -1.902570 -1.447552 -1.947187 C -3.642512 -0.370244 -1.314086 O -3.532053 0.857378 -1.148045 N -4.628704 -1.022586 -2.022259 H -4.619961 -2.056266 -2.000920 C -5.946714 -0.425902 -2.144018 H -6.712124 -1.117790 -2.500016 H -6.202121 0.176460 -1.269067 H -5.958322 0.268489 -3.028994 NMA-30water-NPT-pos-1_09374 FINAL SINGLE POINT ENERGY -248.223545713625 Magnitude (Debye) : 4.17268 C -2.412446 -1.256916 -1.015295 H -2.736503 -2.133519 -0.458056 H -1.827670 -0.599267 -0.445802 H -1.926327 -1.450276 -1.951145 C -3.647157 -0.375621 -1.324342 O -3.531868 0.864649 -1.145541 N -4.634737 -1.021682 -2.028841 H -4.593328 -2.059734 -1.983782 C -5.947495 -0.431854 -2.149477 H -6.712560 -1.113734 -2.515142 H -6.181169 0.175624 -1.273405 H -5.950182 0.265168 -3.034437 NMA-30water-NPT-pos-1_09375 FINAL SINGLE POINT ENERGY -248.222596762693 Magnitude (Debye) : 4.27976 C -2.415213 -1.247981 -1.015064 H -2.714054 -2.127758 -0.451329 H -1.840328 -0.585746 -0.437627 H -1.949089 -1.457191 -1.958222 C -3.651387 -0.381493 -1.335633 O -3.531994 0.871278 -1.143238 N -4.640054 -1.020879 -2.033983 H -4.568024 -2.053965 -1.968077 C -5.948383 -0.436709 -2.156387 H -6.711064 -1.114972 -2.521092 H -6.163135 0.171198 -1.278073 H -5.938121 0.260819 -3.032326 NMA-30water-NPT-pos-1_09376 FINAL SINGLE POINT ENERGY -248.222482306082 Magnitude (Debye) : 4.38067 C -2.419863 -1.238683 -1.015002 H -2.689444 -2.122979 -0.446498 H -1.842515 -0.568527 -0.421152 H -1.969571 -1.467575 -1.967791 C -3.655166 -0.387137 -1.347675 O -3.532539 0.876862 -1.141249 N -4.644402 -1.020290 -2.037673 H -4.545774 -2.040055 -1.954843 C -5.949334 -0.440421 -2.164641 H -6.708657 -1.122068 -2.518232 H -6.149236 0.163518 -1.282633 H -5.922879 0.256295 -3.024146 NMA-30water-NPT-pos-1_09377 FINAL SINGLE POINT ENERGY -248.221767810698 Magnitude (Debye) : 4.47049 C -2.426036 -1.228930 -1.015034 H -2.664021 -2.119451 -0.443145 H -1.837179 -0.550789 -0.400903 H -1.987195 -1.480160 -1.977824 C -3.658424 -0.391876 -1.360153 O -3.533608 0.881060 -1.139684 N -4.647611 -1.019851 -2.039942 H -4.527874 -2.021837 -1.944822 C -5.950289 -0.443066 -2.173986 H -6.706227 -1.135178 -2.507443 H -6.140499 0.153108 -1.286489 H -5.905522 0.253220 -3.012826 NMA-30water-NPT-pos-1_09378 FINAL SINGLE POINT ENERGY -248.220017590164 Magnitude (Debye) : 4.54686 C -2.433219 -1.218622 -1.015053 H -2.639160 -2.117167 -0.440915 H -1.828477 -0.536625 -0.382359 H -2.001841 -1.493345 -1.985649 C -3.661071 -0.395111 -1.372732 O -3.535293 0.883618 -1.138646 N -4.649610 -1.019361 -2.040878 H -4.515031 -2.005124 -1.938355 C -5.951202 -0.444827 -2.184066 H -6.704179 -1.153791 -2.489936 H -6.137657 0.140570 -1.289118 H -5.887310 0.253629 -3.002147 NMA-30water-NPT-pos-1_09379 FINAL SINGLE POINT ENERGY -248.218243152195 Magnitude (Debye) : 4.60836 C -2.440913 -1.207794 -1.014978 H -2.616195 -2.115681 -0.439664 H -1.820133 -0.529144 -0.370131 H -2.013554 -1.505488 -1.988852 C -3.663001 -0.396360 -1.385073 O -3.537662 0.884375 -1.138230 N -4.650420 -1.018590 -2.040605 H -4.507447 -1.995827 -1.935474 C -5.952058 -0.445952 -2.194491 H -6.702224 -1.176578 -2.467140 H -6.141055 0.126479 -1.290299 H -5.869586 0.259218 -2.995669 NMA-30water-NPT-pos-1_09380 FINAL SINGLE POINT ENERGY -248.217688961211 Magnitude (Debye) : 4.65253 C -2.448705 -1.196647 -1.014764 H -2.596425 -2.114133 -0.439452 H -1.814631 -0.529659 -0.367073 H -2.022312 -1.515178 -1.985960 C -3.664116 -0.395293 -1.396852 O -3.540752 0.883273 -1.138521 N -4.650120 -1.017449 -2.039268 H -4.505164 -1.997227 -1.936169 C -5.952869 -0.446666 -2.204934 H -6.699445 -1.201482 -2.440689 H -6.150594 0.111325 -1.290292 H -5.853730 0.270372 -2.995433 NMA-30water-NPT-pos-1_09381 FINAL SINGLE POINT ENERGY -248.218342643944 Magnitude (Debye) : 4.67478 C -2.456307 -1.185518 -1.014406 H -2.581129 -2.111502 -0.440413 H -1.812915 -0.537574 -0.374015 H -2.027910 -1.521433 -1.976783 C -3.664337 -0.391761 -1.407782 O -3.544583 0.880374 -1.139581 N -4.648814 -1.016105 -2.037000 H -4.508364 -2.008126 -1.940604 C -5.953653 -0.447093 -2.215176 H -6.694660 -1.226098 -2.412461 H -6.165734 0.095532 -1.289860 H -5.841162 0.285567 -3.001243 NMA-30water-NPT-pos-1_09382 FINAL SINGLE POINT ENERGY -248.219254495000 Magnitude (Debye) : 4.66958 C -2.463573 -1.174829 -1.013952 H -2.571550 -2.106925 -0.442565 H -1.814265 -0.550496 -0.389734 H -2.029945 -1.523826 -1.962453 C -3.663626 -0.385808 -1.417627 O -3.549163 0.875851 -1.141447 N -4.646635 -1.014915 -2.033933 H -4.517253 -2.023611 -1.948998 C -5.954406 -0.447250 -2.225096 H -6.686877 -1.248185 -2.384571 H -6.185545 0.079521 -1.290118 H -5.833255 0.301712 -3.011057 NMA-30water-NPT-pos-1_09383 FINAL SINGLE POINT ENERGY -248.219776831092 Magnitude (Debye) : 4.63287 C -2.470507 -1.165040 -1.013523 H -2.568824 -2.099968 -0.445670 H -1.816302 -0.564497 -0.411079 H -2.027881 -1.522528 -1.945227 C -3.661992 -0.377681 -1.426226 O -3.554497 0.869996 -1.144122 N -4.643763 -1.014252 -2.030206 H -4.531656 -2.037664 -1.961339 C -5.955099 -0.447096 -2.234612 H -6.675662 -1.266149 -2.359286 H -6.208805 0.063795 -1.292257 H -5.831148 0.315202 -3.022139 NMA-30water-NPT-pos-1_09384 FINAL SINGLE POINT ENERGY -248.220157998293 Magnitude (Debye) : 4.56402 C -2.477236 -1.156588 -1.013305 H -2.573865 -2.090748 -0.449191 H -1.815448 -0.574799 -0.433556 H -2.021207 -1.518237 -1.928018 C -3.659497 -0.367828 -1.433506 O -3.560596 0.863219 -1.147573 N -4.640433 -1.014344 -2.025977 H -4.550753 -2.045531 -1.977211 C -5.955683 -0.446586 -2.243626 H -6.661321 -1.279330 -2.338851 H -6.234144 0.048998 -1.297247 H -5.835540 0.322990 -3.032171 NMA-30water-NPT-pos-1_09385 FINAL SINGLE POINT ENERGY -248.221228474179 Magnitude (Debye) : 4.46699 C -2.483885 -1.149795 -1.013483 H -2.587234 -2.079869 -0.452355 H -1.808358 -0.577237 -0.452762 H -2.009685 -1.511950 -1.913668 C -3.656257 -0.356882 -1.439492 O -3.567468 0.856040 -1.151728 N -4.636927 -1.015199 -2.021414 H -4.573088 -2.045001 -1.995838 C -5.956105 -0.445725 -2.252012 H -6.644878 -1.288081 -2.325298 H -6.260187 0.035925 -1.305611 H -5.846566 0.323287 -3.039931 NMA-30water-NPT-pos-1_09386 FINAL SINGLE POINT ENERGY -248.223044646798 Magnitude (Debye) : 4.35116 C -2.490385 -1.144752 -1.014146 H -2.609024 -2.068205 -0.454305 H -1.794112 -0.570167 -0.466277 H -1.993668 -1.504634 -1.904069 C -3.652423 -0.345639 -1.444306 O -3.575117 0.849080 -1.156476 N -4.633538 -1.016596 -2.016681 H -4.596765 -2.036810 -2.016247 C -5.956311 -0.444581 -2.259612 H -6.627884 -1.293628 -2.320264 H -6.285695 0.025461 -1.317321 H -5.863772 0.315872 -3.045572 NMA-30water-NPT-pos-1_09387 FINAL SINGLE POINT ENERGY -248.224404428802 Magnitude (Debye) : 4.23058 C -2.496351 -1.141295 -1.015250 H -2.638793 -2.056588 -0.454323 H -1.775424 -0.555332 -0.474476 H -1.974333 -1.496948 -1.899550 C -3.648168 -0.335005 -1.448146 O -3.583532 0.843028 -1.161680 N -4.630546 -1.018117 -2.011922 H -4.619734 -2.024430 -2.037487 C -5.956256 -0.443307 -2.266240 H -6.612072 -1.297709 -2.324821 H -6.309677 0.018463 -1.331823 H -5.886175 0.302097 -3.050625 NMA-30water-NPT-pos-1_09388 FINAL SINGLE POINT ENERGY -248.224520762447 Magnitude (Debye) : 4.12237 C -2.501184 -1.139114 -1.016685 H -2.675542 -2.045486 -0.452068 H -1.757488 -0.536786 -0.479461 H -1.953648 -1.489221 -1.898867 C -3.643667 -0.325911 -1.451263 O -3.592684 0.838584 -1.167186 N -4.628183 -1.019233 -2.007250 H -4.640109 -2.013007 -2.058846 C -5.955922 -0.442133 -2.271705 H -6.598917 -1.302017 -2.339356 H -6.331446 0.015604 -1.348183 H -5.912394 0.284551 -3.057680 NMA-30water-NPT-pos-1_09389 FINAL SINGLE POINT ENERGY -248.224152200367 Magnitude (Debye) : 4.04245 C -2.504285 -1.137913 -1.018357 H -2.717755 -2.034764 -0.447762 H -1.745637 -0.518974 -0.483375 H -1.934005 -1.481649 -1.899833 C -3.639078 -0.319189 -1.453913 O -3.602529 0.836375 -1.172850 N -4.626623 -1.019479 -2.002744 H -4.656385 -2.007194 -2.079917 C -5.955322 -0.441342 -2.275859 H -6.589212 -1.307588 -2.363485 H -6.350622 0.017230 -1.365315 H -5.940844 0.266235 -3.069569 NMA-30water-NPT-pos-1_09390 FINAL SINGLE POINT ENERGY -248.224621002614 Magnitude (Debye) : 4.00153 C -2.505238 -1.137492 -1.020197 H -2.763450 -2.023671 -0.442213 H -1.743631 -0.505382 -0.487427 H -1.917660 -1.474564 -1.900190 C -3.634546 -0.315425 -1.456324 O -3.613012 0.836853 -1.178554 N -4.625991 -1.018645 -1.998470 H -4.667418 -2.008599 -2.100394 C -5.954528 -0.441189 -2.278693 H -6.582843 -1.314380 -2.396021 H -6.367072 0.023265 -1.382232 H -5.969888 0.249362 -3.088069 NMA-30water-NPT-pos-1_09391 FINAL SINGLE POINT ENERGY -248.226075368212 Magnitude (Debye) : 4.00302 C -2.503912 -1.137759 -1.022146 H -2.810277 -2.011096 -0.436631 H -1.752951 -0.497936 -0.491646 H -1.906220 -1.468593 -1.898319 C -3.630201 -0.314831 -1.458656 O -3.624072 0.840202 -1.184234 N -4.626372 -1.016845 -1.994499 H -4.672308 -2.014880 -2.119770 C -5.953666 -0.441821 -2.280415 H -6.578869 -1.321291 -2.435003 H -6.380817 0.033175 -1.398264 H -5.997833 0.234419 -3.112743 NMA-30water-NPT-pos-1_09392 FINAL SINGLE POINT ENERGY -248.227596931538 Magnitude (Debye) : 4.04371 C -2.500476 -1.138711 -1.024145 H -2.855702 -1.996017 -0.432307 H -1.772661 -0.496811 -0.494917 H -1.900317 -1.464694 -1.893647 C -3.626176 -0.317183 -1.460990 O -3.635635 0.846291 -1.189886 N -4.627807 -1.014409 -1.990917 H -4.670427 -2.021328 -2.137283 C -5.952916 -0.443253 -2.281445 H -6.575890 -1.326612 -2.477822 H -6.391918 0.046019 -1.413159 H -6.022847 0.220276 -3.140830 NMA-30water-NPT-pos-1_09393 FINAL SINGLE POINT ENERGY -248.228215431654 Magnitude (Debye) : 4.11566 C -2.495388 -1.140405 -1.026155 H -2.897265 -1.977959 -0.430274 H -1.799575 -0.500409 -0.495087 H -1.899475 -1.464077 -1.886759 C -3.622619 -0.321857 -1.463341 O -3.647614 0.854698 -1.195557 N -4.630282 -1.011695 -1.987795 H -4.661577 -2.023411 -2.152171 C -5.952478 -0.445402 -2.282314 H -6.572532 -1.328708 -2.521470 H -6.400413 0.060551 -1.427063 H -6.042978 0.205221 -3.168341 NMA-30water-NPT-pos-1_09394 FINAL SINGLE POINT ENERGY -248.227623056408 Magnitude (Debye) : 4.20789 C -2.489323 -1.142930 -1.028163 H -2.932896 -1.957311 -0.431037 H -1.828831 -0.505646 -0.489241 H -1.902219 -1.468053 -1.879219 C -3.619699 -0.327946 -1.465684 O -3.659906 0.864799 -1.201328 N -4.633724 -1.008959 -1.985174 H -4.646105 -2.018563 -2.163998 C -5.952542 -0.448141 -2.283533 H -6.567875 -1.326627 -2.562882 H -6.406325 0.075372 -1.440369 H -6.056376 0.188057 -3.191499 NMA-30water-NPT-pos-1_09395 FINAL SINGLE POINT ENERGY -248.226314332773 Magnitude (Debye) : 4.30859 C -2.483017 -1.146336 -1.030182 H -2.961196 -1.935446 -0.434422 H -1.855230 -0.508967 -0.474513 H -1.906426 -1.477786 -1.873067 C -3.617603 -0.334416 -1.467985 O -3.672400 0.875878 -1.207290 N -4.638005 -1.006299 -1.983047 H -4.624869 -2.006895 -2.172876 C -5.953238 -0.451336 -2.285497 H -6.561722 -1.320481 -2.599300 H -6.409716 0.089117 -1.453505 H -6.061546 0.168697 -3.207780 NMA-30water-NPT-pos-1_09396 FINAL SINGLE POINT ENERGY -248.224970265652 Magnitude (Debye) : 4.40682 C -2.477045 -1.150518 -1.032189 H -2.981617 -1.914613 -0.439564 H -1.875238 -0.508202 -0.449613 H -1.909942 -1.493948 -1.869990 C -3.616509 -0.340242 -1.470208 O -3.684976 0.887223 -1.213532 N -4.642951 -1.003660 -1.981355 H -4.599090 -1.991078 -2.179508 C -5.954608 -0.454861 -2.288439 H -6.554694 -1.311552 -2.628591 H -6.410768 0.100641 -1.466732 H -6.057534 0.148273 -3.216404 NMA-30water-NPT-pos-1_09397 FINAL SINGLE POINT ENERGY -248.223601645222 Magnitude (Debye) : 4.49448 C -2.471650 -1.155134 -1.034080 H -2.994462 -1.897605 -0.445058 H -1.888334 -0.504113 -0.416208 H -1.911280 -1.516369 -1.870442 C -3.616555 -0.344518 -1.472327 O -3.697498 0.898199 -1.220128 N -4.648359 -1.000891 -1.979996 H -4.570120 -1.975426 -2.185046 C -5.956583 -0.458607 -2.292408 H -6.548142 -1.302118 -2.649467 H -6.409828 0.109169 -1.479997 H -6.044012 0.128940 -3.218418 NMA-30water-NPT-pos-1_09398 FINAL SINGLE POINT ENERGY -248.222024614960 Magnitude (Debye) : 4.56564 C -2.466768 -1.159684 -1.035694 H -3.000651 -1.887183 -0.449319 H -1.896428 -0.500051 -0.378747 H -1.910049 -1.543852 -1.873217 C -3.617817 -0.346515 -1.474312 O -3.709821 0.908283 -1.227131 N -4.653998 -0.997868 -1.978842 H -4.539308 -1.964052 -2.190703 C -5.958989 -0.462496 -2.297285 H -6.543882 -1.294997 -2.661552 H -6.407421 0.114394 -1.492888 H -6.021277 0.113474 -3.216436 NMA-30water-NPT-pos-1_09399 FINAL SINGLE POINT ENERGY -248.220773571053 Magnitude (Debye) : 4.61494 C -2.462225 -1.163706 -1.036886 H -3.001270 -1.885356 -0.451129 H -1.902093 -0.500083 -0.342763 H -1.906866 -1.574321 -1.875822 C -3.620308 -0.345733 -1.476131 O -3.721796 0.917089 -1.234573 N -4.659618 -0.994640 -1.977785 H -4.508103 -1.958719 -2.197225 C -5.961597 -0.466489 -2.302855 H -6.543714 -1.292786 -2.665261 H -6.404216 0.116476 -1.504700 H -5.990194 0.104616 -3.213902 NMA-30water-NPT-pos-1_09400 FINAL SINGLE POINT ENERGY -248.220667773635 Magnitude (Debye) : 4.63754 C -2.457915 -1.166929 -1.037550 H -2.997095 -1.892744 -0.450157 H -1.907207 -0.507317 -0.313111 H -1.902853 -1.605232 -1.875418 C -3.623982 -0.341910 -1.477755 O -3.733285 0.924367 -1.242460 N -4.664942 -0.991484 -1.976750 H -4.478266 -1.957932 -2.204594 C -5.964194 -0.470576 -2.308922 H -6.548793 -1.296954 -2.661497 H -6.400934 0.115951 -1.514625 H -5.952113 0.104149 -3.213790 NMA-30water-NPT-pos-1_09401 FINAL SINGLE POINT ENERGY -248.222004190922 Magnitude (Debye) : 4.63004 C -2.453901 -1.169317 -1.037607 H -2.988381 -1.908340 -0.447154 H -1.912469 -0.523145 -0.292969 H -1.899079 -1.634059 -1.869770 C -3.628747 -0.335034 -1.479153 O -3.744169 0.930003 -1.250775 N -4.669681 -0.988810 -1.975696 H -4.451841 -1.958100 -2.212211 C -5.966628 -0.474750 -2.315430 H -6.559092 -1.307153 -2.651323 H -6.398200 0.113541 -1.522010 H -5.908861 0.112014 -3.217174 NMA-30water-NPT-pos-1_09402 FINAL SINGLE POINT ENERGY -248.224125975801 Magnitude (Debye) : 4.59182 C -2.450415 -1.171029 -1.037002 H -2.975070 -1.929825 -0.443689 H -1.917372 -0.547108 -0.283445 H -1.896170 -1.658700 -1.857865 C -3.634474 -0.325328 -1.480305 O -3.754357 0.934015 -1.259478 N -4.673572 -0.987006 -1.974584 H -4.430757 -1.955646 -2.219348 C -5.968820 -0.478970 -2.322492 H -6.573304 -1.321224 -2.635816 H -6.396401 0.109914 -1.526627 H -5.862852 0.126053 -3.222684 NMA-30water-NPT-pos-1_09403 FINAL SINGLE POINT ENERGY -248.225956021565 Magnitude (Debye) : 4.52503 C -2.447815 -1.172354 -1.035738 H -2.957244 -1.954246 -0.441577 H -1.920300 -0.576988 -0.283443 H -1.894144 -1.677740 -1.840167 C -3.641013 -0.313234 -1.481207 O -3.763792 0.936545 -1.268508 N -4.676426 -0.986316 -1.973361 H -4.416342 -1.948592 -2.225554 C -5.970735 -0.483146 -2.330296 H -6.589254 -1.335934 -2.616149 H -6.395590 0.105481 -1.528832 H -5.817085 0.142708 -3.227372 NMA-30water-NPT-pos-1_09404 FINAL SINGLE POINT ENERGY -248.226639215762 Magnitude (Debye) : 4.43439 C -2.446533 -1.173628 -1.033907 H -2.935509 -1.978735 -0.442301 H -1.918700 -0.609074 -0.289748 H -1.892393 -1.690591 -1.818596 C -3.648198 -0.299392 -1.481878 O -3.772462 0.937864 -1.277791 N -4.678168 -0.986793 -1.971957 H -4.408982 -1.937252 -2.230861 C -5.972353 -0.487153 -2.338956 H -6.604585 -1.348036 -2.593742 H -6.395492 0.100344 -1.529537 H -5.774857 0.158203 -3.228254 NMA-30water-NPT-pos-1_09405 FINAL SINGLE POINT ENERGY -248.226067471265 Magnitude (Debye) : 4.32787 C -2.447007 -1.175155 -1.031685 H -2.911148 -2.001046 -0.446634 H -1.909567 -0.638877 -0.297710 H -1.889809 -1.697463 -1.796252 C -3.655852 -0.284608 -1.482359 O -3.780384 0.938361 -1.287244 N -4.678841 -0.988295 -1.970283 H -4.408012 -1.924201 -2.235824 C -5.973643 -0.490856 -2.348424 H -6.617380 -1.355146 -2.570335 H -6.395606 0.094399 -1.529974 H -5.739288 0.169547 -3.223523 NMA-30water-NPT-pos-1_09406 FINAL SINGLE POINT ENERGY -248.224928376172 Magnitude (Debye) : 4.21709 C -2.449555 -1.177088 -1.029236 H -2.886036 -2.019863 -0.454479 H -1.890575 -0.662524 -0.302978 H -1.885071 -1.699116 -1.776837 C -3.663775 -0.269823 -1.482704 O -3.787597 0.938528 -1.296782 N -4.678582 -0.990540 -1.968241 H -4.411879 -1.913580 -2.241375 C -5.974550 -0.494131 -2.358468 H -6.626541 -1.356247 -2.547917 H -6.395361 0.087543 -1.531358 H -5.712854 0.175099 -3.213104 NMA-30water-NPT-pos-1_09407 FINAL SINGLE POINT ENERGY -248.223812609371 Magnitude (Debye) : 4.11699 C -2.454215 -1.179336 -1.026591 H -2.862395 -2.034887 -0.464912 H -1.861702 -0.678387 -0.303778 H -1.877165 -1.696334 -1.763748 C -3.671748 -0.256057 -1.482971 O -3.794147 0.938929 -1.306318 N -4.677575 -0.993209 -1.965750 H -4.418651 -1.909538 -2.248435 C -5.974982 -0.496889 -2.368699 H -6.631949 -1.351824 -2.528575 H -6.394280 0.079877 -1.534555 H -5.697037 0.174793 -3.198758 NMA-30water-NPT-pos-1_09408 FINAL SINGLE POINT ENERGY -248.222460523699 Magnitude (Debye) : 4.04214 C -2.460642 -1.181584 -1.023632 H -2.842464 -2.046744 -0.476414 H -1.826075 -0.687585 -0.301806 H -1.866023 -1.689337 -1.759080 C -3.679539 -0.244323 -1.483212 O -3.800081 0.940141 -1.315772 N -4.676001 -0.996106 -1.962793 H -4.426724 -1.914133 -2.257298 C -5.974832 -0.499109 -2.378618 H -6.634416 -1.343704 -2.514280 H -6.392106 0.071815 -1.539870 H -5.692123 0.170162 -3.183929 NMA-30water-NPT-pos-1_09409 FINAL SINGLE POINT ENERGY -248.220489863114 Magnitude (Debye) : 4.00226 C -2.468186 -1.183438 -1.020231 H -2.828147 -2.056650 -0.487264 H -1.789076 -0.692876 -0.300750 H -1.852955 -1.677514 -1.763039 C -3.686918 -0.235514 -1.483454 O -3.805442 0.942681 -1.325084 N -4.674010 -0.999256 -1.959454 H -4.435290 -1.926009 -2.267187 C -5.974000 -0.500854 -2.387680 H -6.635418 -1.334594 -2.506664 H -6.388877 0.064087 -1.546983 H -5.697194 0.164077 -3.173284 NMA-30water-NPT-pos-1_09410 FINAL SINGLE POINT ENERGY -248.218740905688 Magnitude (Debye) : 4.00010 C -2.476089 -1.184570 -1.016382 H -2.820680 -2.065870 -0.496052 H -1.756465 -0.697091 -0.304069 H -1.840510 -1.659758 -1.774129 C -3.693671 -0.230271 -1.483690 O -3.810268 0.946912 -1.334215 N -4.671738 -1.002857 -1.955915 H -4.444172 -1.941112 -2.276430 C -5.972409 -0.502268 -2.395385 H -6.636560 -1.327306 -2.506822 H -6.384907 0.057627 -1.555071 H -5.710471 0.159922 -3.171635 NMA-30water-NPT-pos-1_09411 FINAL SINGLE POINT ENERGY -248.218778399142 Magnitude (Debye) : 4.03237 C -2.483684 -1.184791 -1.012215 H -2.820425 -2.075082 -0.502126 H -1.732910 -0.702187 -0.313666 H -1.831802 -1.635131 -1.789925 C -3.699612 -0.228868 -1.483864 O -3.814585 0.952962 -1.343159 N -4.669342 -1.007132 -1.952404 H -4.453306 -1.954807 -2.283147 C -5.970010 -0.503510 -2.401416 H -6.638893 -1.323830 -2.515182 H -6.380706 0.053369 -1.563072 H -5.730029 0.160056 -3.182132 NMA-30water-NPT-pos-1_09412 FINAL SINGLE POINT ENERGY -248.221097871994 Magnitude (Debye) : 4.09250 C -2.490529 -1.184062 -1.007939 H -2.826852 -2.083987 -0.505783 H -1.721236 -0.708936 -0.329558 H -1.829714 -1.603433 -1.807927 C -3.704594 -0.231164 -1.483869 O -3.818402 0.960690 -1.351935 N -4.667021 -1.012207 -1.949149 H -4.462382 -1.963779 -2.285937 C -5.966782 -0.504668 -2.405763 H -6.642349 -1.324620 -2.531446 H -6.376821 0.052007 -1.570057 H -5.754453 0.164281 -3.204493 NMA-30water-NPT-pos-1_09413 FINAL SINGLE POINT ENERGY -248.224338035339 Magnitude (Debye) : 4.17313 C -2.496471 -1.182464 -1.003801 H -2.838720 -2.091401 -0.508106 H -1.722080 -0.716879 -0.349964 H -1.836294 -1.565424 -1.826192 C -3.708509 -0.236638 -1.483568 O -3.821720 0.969709 -1.360580 N -4.665005 -1.018041 -1.946338 H -4.470765 -1.967004 -2.284251 C -5.962769 -0.505720 -2.408727 H -6.645667 -1.328504 -2.554583 H -6.373674 0.053756 -1.575566 H -5.782826 0.169699 -3.234781 NMA-30water-NPT-pos-1_09414 FINAL SINGLE POINT ENERGY -248.226523903156 Magnitude (Debye) : 4.26763 C -2.501665 -1.180164 -1.000080 H -2.854392 -2.095776 -0.510551 H -1.733720 -0.724359 -0.371476 H -1.852401 -1.522755 -1.843680 C -3.711305 -0.244490 -1.482812 O -3.824535 0.979458 -1.369139 N -4.663533 -1.024429 -1.944094 H -4.477594 -1.965929 -2.278472 C -5.958116 -0.506598 -2.410777 H -6.646871 -1.333293 -2.582894 H -6.371438 0.058231 -1.579781 H -5.814145 0.172205 -3.267043 NMA-30water-NPT-pos-1_09415 FINAL SINGLE POINT ENERGY -248.226553422335 Magnitude (Debye) : 4.37016 C -2.506544 -1.177366 -0.997084 H -2.872151 -2.095845 -0.514491 H -1.752164 -0.728684 -0.389393 H -1.877592 -1.477719 -1.860369 C -3.712985 -0.253773 -1.481461 O -3.826832 0.989296 -1.377652 N -4.662817 -1.031029 -1.942472 H -4.481945 -1.964006 -2.269730 C -5.953055 -0.507247 -2.412376 H -6.644012 -1.336701 -2.614187 H -6.370010 0.064490 -1.583445 H -5.846874 0.168307 -3.295470 NMA-30water-NPT-pos-1_09416 FINAL SINGLE POINT ENERGY -248.225074655320 Magnitude (Debye) : 4.47473 C -2.511703 -1.174247 -0.995107 H -2.890467 -2.091132 -0.520867 H -1.772039 -0.726716 -0.398598 H -1.910189 -1.432891 -1.877135 C -3.713612 -0.263515 -1.479406 O -3.828584 0.998580 -1.386153 N -4.662995 -1.037443 -1.941466 H -4.483055 -1.965481 -2.259467 C -5.947842 -0.507657 -2.413873 H -6.635816 -1.337148 -2.646033 H -6.369083 0.071246 -1.587567 H -5.878921 0.156219 -3.315871 NMA-30water-NPT-pos-1_09417 FINAL SINGLE POINT ENERGY -248.223535877498 Magnitude (Debye) : 4.57383 C -2.517677 -1.170866 -0.994329 H -2.908172 -2.082203 -0.529976 H -1.788802 -0.716177 -0.395360 H -1.947595 -1.390711 -1.895334 C -3.713320 -0.272816 -1.476584 O -3.829745 1.006729 -1.394661 N -4.664100 -1.043351 -1.941049 H -4.480627 -1.973466 -2.248766 C -5.942693 -0.507873 -2.415461 H -6.622081 -1.334250 -2.676067 H -6.368311 0.077172 -1.593039 H -5.907862 0.136212 -3.326375 NMA-30water-NPT-pos-1_09418 FINAL SINGLE POINT ENERGY -248.222213551065 Magnitude (Debye) : 4.65771 C -2.524668 -1.167063 -0.994702 H -2.924545 -2.070666 -0.541430 H -1.801288 -0.697205 -0.379375 H -1.986831 -1.353102 -1.916100 C -3.712323 -0.280904 -1.472990 O -3.830265 1.013264 -1.403180 N -4.666043 -1.048621 -1.941209 H -4.475098 -1.988174 -2.237807 C -5.937752 -0.507996 -2.417165 H -6.603808 -1.328975 -2.702246 H -6.367484 0.081190 -1.600322 H -5.931242 0.110573 -3.327687 NMA-30water-NPT-pos-1_09419 FINAL SINGLE POINT ENERGY -248.219966021171 Magnitude (Debye) : 4.71613 C -2.532470 -1.162467 -0.995967 H -2.939287 -2.058887 -0.554285 H -1.812157 -0.672724 -0.354198 H -2.025148 -1.321245 -1.939553 C -3.710915 -0.287176 -1.468687 O -3.830102 1.017826 -1.411696 N -4.668613 -1.053333 -1.941948 H -4.467646 -2.006722 -2.225908 C -5.933072 -0.508192 -2.418854 H -6.583068 -1.323491 -2.723035 H -6.366656 0.082675 -1.609251 H -5.946867 0.083304 -3.323029 NMA-30water-NPT-pos-1_09420 FINAL SINGLE POINT ENERGY -248.216608530501 Magnitude (Debye) : 4.74072 C -2.540640 -1.156643 -0.997808 H -2.952351 -2.049399 -0.567375 H -1.825724 -0.647119 -0.325515 H -2.060447 -1.295604 -1.964376 C -3.709457 -0.291213 -1.463807 O -3.829234 1.020183 -1.420177 N -4.671524 -1.057662 -1.943245 H -4.459863 -2.024677 -2.212122 C -5.928632 -0.508678 -2.420282 H -6.562582 -1.320651 -2.737501 H -6.366186 0.081545 -1.619034 H -5.953070 0.059432 -3.317528 NMA-30water-NPT-pos-1_09421 FINAL SINGLE POINT ENERGY -248.213967867688 Magnitude (Debye) : 4.72769 C -2.548727 -1.149275 -0.999980 H -2.963656 -2.044098 -0.579754 H -1.845520 -0.624515 -0.298918 H -2.091327 -1.276104 -1.988047 C -3.708351 -0.292772 -1.458540 O -3.827666 1.020224 -1.428573 N -4.674460 -1.061749 -1.945019 H -4.453325 -2.038041 -2.195852 C -5.924378 -0.509694 -2.421205 H -6.545031 -1.323101 -2.745263 H -6.366671 0.078225 -1.628425 H -5.948868 0.043667 -3.316564 NMA-30water-NPT-pos-1_09422 FINAL SINGLE POINT ENERGY -248.214070717063 Magnitude (Debye) : 4.67842 C -2.556429 -1.140285 -1.002337 H -2.972804 -2.043524 -0.591058 H -1.873120 -0.607755 -0.278527 H -2.116871 -1.262327 -2.007600 C -3.708002 -0.291785 -1.453119 O -3.825431 1.017945 -1.436822 N -4.677125 -1.065615 -1.947120 H -4.449235 -2.044565 -2.177134 C -5.920288 -0.511422 -2.421571 H -6.532254 -1.332216 -2.746332 H -6.368756 0.073472 -1.636077 H -5.933983 0.038621 -3.323173 NMA-30water-NPT-pos-1_09423 FINAL SINGLE POINT ENERGY -248.216966445722 Magnitude (Debye) : 4.59873 C -2.563637 -1.129861 -1.004799 H -2.979032 -2.046660 -0.601574 H -1.907972 -0.598037 -0.266447 H -2.136388 -1.253643 -2.020471 C -3.708779 -0.288340 -1.447803 O -3.822585 1.013445 -1.444858 N -4.679285 -1.069134 -1.949348 H -4.448214 -2.044296 -2.156605 C -5.916418 -0.513934 -2.421650 H -6.524746 -1.347406 -2.740952 H -6.372886 0.068097 -1.640999 H -5.908843 0.043650 -3.336146 NMA-30water-NPT-pos-1_09424 FINAL SINGLE POINT ENERGY -248.220849174193 Magnitude (Debye) : 4.49731 C -2.570431 -1.118413 -1.007343 H -2.981461 -2.051375 -0.611998 H -1.947564 -0.594854 -0.262545 H -2.149243 -1.249274 -2.025093 C -3.710980 -0.282679 -1.442850 O -3.819201 1.006923 -1.452626 N -4.680786 -1.072041 -1.951472 H -4.450213 -2.039554 -2.135281 C -5.912896 -0.517193 -2.421933 H -6.521723 -1.366244 -2.729581 H -6.379053 0.062643 -1.642935 H -5.874677 0.055348 -3.350655 NMA-30water-NPT-pos-1_09425 FINAL SINGLE POINT ENERGY -248.223909344625 Magnitude (Debye) : 4.38496 C -2.577029 -1.106494 -1.010020 H -2.979467 -2.055246 -0.623043 H -1.987716 -0.596044 -0.264366 H -2.154792 -1.248342 -2.021167 C -3.714800 -0.275200 -1.438503 O -3.815354 0.998683 -1.460080 N -4.681554 -1.073981 -1.953263 H -4.454587 -2.034338 -2.114264 C -5.909863 -0.521097 -2.422904 H -6.521675 -1.385354 -2.713013 H -6.386676 0.057198 -1.642496 H -5.833548 0.069213 -3.360764 NMA-30water-NPT-pos-1_09426 FINAL SINGLE POINT ENERGY -248.225700866522 Magnitude (Debye) : 4.27302 C -2.583725 -1.094702 -1.012956 H -2.972984 -2.056344 -0.635111 H -2.023173 -0.598123 -0.267422 H -2.152380 -1.249908 -2.009688 C -3.720314 -0.266471 -1.434973 O -3.811120 0.989154 -1.467196 N -4.681571 -1.074625 -1.954523 H -4.460425 -2.032894 -2.094380 C -5.907427 -0.525514 -2.424846 H -6.523023 -1.401487 -2.692492 H -6.394696 0.051447 -1.640959 H -5.788151 0.081196 -3.361737 NMA-30water-NPT-pos-1_09427 FINAL SINGLE POINT ENERGY -248.226903359307 Magnitude (Debye) : 4.17223 C -2.590780 -1.083559 -1.016282 H -2.962616 -2.053749 -0.648107 H -2.048920 -0.597303 -0.266526 H -2.141394 -1.253012 -1.992723 C -3.727471 -0.257236 -1.432427 O -3.806580 0.978907 -1.473970 N -4.680857 -1.073818 -1.955117 H -4.467058 -2.037638 -2.075877 C -5.905647 -0.530309 -2.427797 H -6.524624 -1.412339 -2.669740 H -6.401866 0.044934 -1.639827 H -5.741481 0.088575 -3.351224 NMA-30water-NPT-pos-1_09428 FINAL SINGLE POINT ENERGY -248.227765690977 Magnitude (Debye) : 4.09204 C -2.598264 -1.073353 -1.019975 H -2.949564 -2.047764 -0.661392 H -2.062150 -0.591223 -0.258375 H -2.121406 -1.256666 -1.972884 C -3.736095 -0.248407 -1.430977 O -3.801835 0.968656 -1.480420 N -4.679447 -1.071698 -1.954983 H -4.474391 -2.047686 -2.058393 C -5.904523 -0.535352 -2.431570 H -6.526029 -1.416987 -2.646857 H -6.407086 0.037377 -1.640350 H -5.696449 0.090332 -3.329616 NMA-30water-NPT-pos-1_09429 FINAL SINGLE POINT ENERGY -248.227396198451 Magnitude (Debye) : 4.04078 C -2.605940 -1.064054 -1.023741 H -2.935410 -2.039816 -0.673875 H -2.063621 -0.580223 -0.243722 H -2.092464 -1.259792 -1.952506 C -3.745902 -0.241008 -1.430680 O -3.796999 0.959233 -1.486577 N -4.677406 -1.068664 -1.954113 H -4.482759 -2.059332 -2.041247 C -5.904012 -0.540549 -2.435810 H -6.527535 -1.415982 -2.626154 H -6.409668 0.028888 -1.643166 H -5.655524 0.087250 -3.299974 NMA-30water-NPT-pos-1_09430 FINAL SINGLE POINT ENERGY -248.224755374753 Magnitude (Debye) : 4.02553 C -2.613296 -1.055411 -1.027125 H -2.921808 -2.032031 -0.684249 H -2.057046 -0.566862 -0.226823 H -2.055517 -1.261154 -1.932785 C -3.756522 -0.236052 -1.431527 O -3.792200 0.951502 -1.492482 N -4.674868 -1.065230 -1.952538 H -4.492471 -2.068076 -2.023809 C -5.904045 -0.545850 -2.440058 H -6.530052 -1.411135 -2.609918 H -6.409472 0.020046 -1.648128 H -5.620404 0.081771 -3.267567 NMA-30water-NPT-pos-1_09431 FINAL SINGLE POINT ENERGY -248.220698959220 Magnitude (Debye) : 4.05020 C -2.619693 -1.047149 -1.029720 H -2.910129 -2.026481 -0.691360 H -2.047211 -0.554249 -0.212876 H -2.012729 -1.259375 -1.913436 C -3.767525 -0.234350 -1.433460 O -3.787566 0.946227 -1.498176 N -4.672058 -1.061886 -1.950312 H -4.503454 -2.070630 -2.005713 C -5.904544 -0.551258 -2.443833 H -6.534775 -1.404996 -2.600159 H -6.406903 0.011816 -1.654357 H -5.591864 0.077402 -3.238792 NMA-30water-NPT-pos-1_09432 FINAL SINGLE POINT ENERGY -248.217200154017 Magnitude (Debye) : 4.11329 C -2.624512 -1.039145 -1.031283 H -2.901159 -2.024319 -0.694580 H -2.038401 -0.544732 -0.205839 H -1.967343 -1.253134 -1.893148 C -3.778441 -0.236301 -1.436374 O -3.783209 0.943921 -1.503693 N -4.669298 -1.059004 -1.947529 H -4.515162 -2.066064 -1.986870 C -5.905428 -0.556785 -2.446770 H -6.542673 -1.400033 -2.598372 H -6.402773 0.005349 -1.660490 H -5.570070 0.077437 -3.219306 NMA-30water-NPT-pos-1_09433 FINAL SINGLE POINT ENERGY -248.215586719955 Magnitude (Debye) : 4.20801 C -2.627262 -1.031481 -1.031717 H -2.894980 -2.025240 -0.694021 H -2.033652 -0.539379 -0.207510 H -1.923105 -1.241461 -1.870505 C -3.788767 -0.241742 -1.440127 O -3.779226 0.944730 -1.509053 N -4.667003 -1.056811 -1.944330 H -4.526684 -2.056136 -1.967389 C -5.906598 -0.562381 -2.448741 H -6.553928 -1.397744 -2.605337 H -6.398067 0.001666 -1.665126 H -5.555334 0.083325 -3.211960 NMA-30water-NPT-pos-1_09434 FINAL SINGLE POINT ENERGY -248.215352369482 Magnitude (Debye) : 4.32471 C -2.627652 -1.024405 -1.031024 H -2.891067 -2.027624 -0.690459 H -2.034484 -0.537887 -0.217332 H -1.883500 -1.223989 -1.844806 C -3.797956 -0.249935 -1.444544 O -3.775688 0.948421 -1.514260 N -4.665640 -1.055398 -1.940913 H -4.536950 -2.044898 -1.947450 C -5.907937 -0.567888 -2.449894 H -6.567575 -1.398100 -2.621002 H -6.393649 0.001305 -1.667336 H -5.548648 0.093824 -3.215913 NMA-30water-NPT-pos-1_09435 FINAL SINGLE POINT ENERGY -248.215241458172 Magnitude (Debye) : 4.45248 C -2.625634 -1.018252 -1.029290 H -2.888522 -2.029262 -0.685035 H -2.040801 -0.538635 -0.232445 H -1.851111 -1.201060 -1.816500 C -3.805424 -0.259707 -1.449414 O -3.772644 0.954456 -1.519302 N -4.665685 -1.054797 -1.937522 H -4.545018 -2.037374 -1.927207 C -5.909352 -0.573073 -2.450536 H -6.581619 -1.399649 -2.644461 H -6.390033 0.004055 -1.667019 H -5.551375 0.105695 -3.227586 NMA-30water-NPT-pos-1_09436 FINAL SINGLE POINT ENERGY -248.214677203194 Magnitude (Debye) : 4.58043 C -2.621425 -1.013351 -1.026689 H -2.886331 -2.028208 -0.678916 H -2.050942 -0.538815 -0.247904 H -1.827181 -1.173674 -1.787275 C -3.810592 -0.269683 -1.454512 O -3.770122 0.962131 -1.524164 N -4.667546 -1.055098 -1.934418 H -4.550379 -2.037303 -1.906770 C -5.910828 -0.577691 -2.450991 H -6.593593 -1.400217 -2.674065 H -6.387339 0.008936 -1.664948 H -5.564442 0.115221 -3.242478 NMA-30water-NPT-pos-1_09437 FINAL SINGLE POINT ENERGY -248.214222196764 Magnitude (Debye) : 4.69487 C -2.615471 -1.009953 -1.023453 H -2.883567 -2.023419 -0.673024 H -2.062163 -0.534910 -0.257502 H -1.811395 -1.143324 -1.759868 C -3.812964 -0.278547 -1.459637 O -3.768137 0.970717 -1.528830 N -4.671492 -1.056546 -1.931825 H -4.553163 -2.045088 -1.886320 C -5.912448 -0.581532 -2.451512 H -6.601286 -1.397788 -2.707664 H -6.385450 0.014436 -1.662445 H -5.587746 0.119475 -3.256617 NMA-30water-NPT-pos-1_09438 FINAL SINGLE POINT ENERGY -248.215105536095 Magnitude (Debye) : 4.78129 C -2.608327 -1.008131 -1.019769 H -2.879520 -2.015061 -0.667873 H -2.071927 -0.523831 -0.255709 H -1.801962 -1.111708 -1.737602 C -3.812241 -0.285250 -1.464654 O -3.766697 0.979550 -1.533291 N -4.677582 -1.059482 -1.929874 H -4.554098 -2.057647 -1.866267 C -5.914364 -0.584452 -2.452252 H -6.603326 -1.391199 -2.742925 H -6.384261 0.018913 -1.660899 H -5.619995 0.116991 -3.267362 NMA-30water-NPT-pos-1_09439 FINAL SINGLE POINT ENERGY -248.217862532935 Magnitude (Debye) : 4.82710 C -2.600453 -1.007680 -1.015620 H -2.873779 -2.004521 -0.663513 H -2.079583 -0.504545 -0.240318 H -1.796157 -1.080384 -1.723603 C -3.808399 -0.289132 -1.469536 O -3.765805 0.988083 -1.537536 N -4.685625 -1.064160 -1.928565 H -4.554257 -2.070317 -1.847285 C -5.916758 -0.586388 -2.453261 H -6.599513 -1.380528 -2.777641 H -6.383895 0.020990 -1.661297 H -5.658828 0.108026 -3.273774 NMA-30water-NPT-pos-1_09440 FINAL SINGLE POINT ENERGY -248.221441477958 Magnitude (Debye) : 4.82495 C -2.592070 -1.008090 -1.010764 H -2.866234 -1.994141 -0.659582 H -2.086910 -0.478961 -0.213741 H -1.791377 -1.050489 -1.719772 C -3.801716 -0.289944 -1.474364 O -3.765458 0.995891 -1.541557 N -4.695185 -1.070584 -1.927768 H -4.554755 -2.079115 -1.830172 C -5.919790 -0.587366 -2.454488 H -6.590882 -1.367194 -2.809994 H -6.384820 0.019817 -1.663939 H -5.701083 0.094569 -3.276706 NMA-30water-NPT-pos-1_09441 FINAL SINGLE POINT ENERGY -248.224281649667 Magnitude (Debye) : 4.77465 C -2.583166 -1.008657 -1.004891 H -2.856994 -1.986631 -0.655517 H -2.096822 -0.451125 -0.181608 H -1.786287 -1.022697 -1.725925 C -3.792721 -0.287792 -1.479293 O -3.765636 1.002658 -1.545343 N -4.705645 -1.078441 -1.927272 H -4.556497 -2.082151 -1.815634 C -5.923558 -0.587507 -2.455788 H -6.579523 -1.353766 -2.838713 H -6.387845 0.015194 -1.668342 H -5.743178 0.080035 -3.278542 NMA-30water-NPT-pos-1_09442 FINAL SINGLE POINT ENERGY -248.225816844441 Magnitude (Debye) : 4.68241 C -2.573614 -1.008690 -0.997835 H -2.846199 -1.984174 -0.650894 H -2.111628 -0.425525 -0.150139 H -1.781293 -0.997403 -1.739630 C -3.782094 -0.283035 -1.484505 O -3.766306 1.008160 -1.548891 N -4.716311 -1.087145 -1.926841 H -4.560013 -2.080079 -1.804086 C -5.928085 -0.586989 -2.456978 H -6.568101 -1.343430 -2.863080 H -6.394034 0.007528 -1.673369 H -5.781652 0.068445 -3.282344 NMA-30water-NPT-pos-1_09443 FINAL SINGLE POINT ENERGY -248.226617192419 Magnitude (Debye) : 4.56045 C -2.563316 -1.007670 -0.989629 H -2.833812 -1.987516 -0.645770 H -2.132164 -0.405783 -0.124271 H -1.777970 -0.974954 -1.756938 C -3.770548 -0.276179 -1.490151 O -3.767414 1.012251 -1.552206 N -4.726518 -1.095925 -1.926273 H -4.565365 -2.075832 -1.795551 C -5.933330 -0.586003 -2.457947 H -6.559088 -1.339088 -2.882715 H -6.404492 -0.002374 -1.677554 H -5.813714 0.063051 -3.290324 NMA-30water-NPT-pos-1_09444 FINAL SINGLE POINT ENERGY -248.227546984869 Magnitude (Debye) : 4.42406 C -2.552292 -1.005335 -0.980462 H -2.819525 -1.995546 -0.640822 H -2.157744 -0.394043 -0.106841 H -1.777979 -0.955724 -1.773529 C -3.758741 -0.267801 -1.496320 O -3.768880 1.014851 -1.555313 N -4.735702 -1.103949 -1.925421 H -4.572207 -2.073579 -1.789687 C -5.939220 -0.584690 -2.458760 H -6.553944 -1.342343 -2.897225 H -6.420060 -0.013626 -1.679580 H -5.837580 0.065046 -3.302353 NMA-30water-NPT-pos-1_09445 FINAL SINGLE POINT ENERGY -248.228850089348 Magnitude (Debye) : 4.28819 C -2.540724 -1.001685 -0.970630 H -2.802891 -2.005683 -0.637162 H -2.186431 -0.390727 -0.098331 H -1.782192 -0.940035 -1.785726 C -3.747221 -0.258505 -1.503023 O -3.770606 1.015946 -1.558246 N -4.743420 -1.110488 -1.924194 H -4.580034 -2.076836 -1.786034 C -5.945704 -0.583137 -2.459650 H -6.552690 -1.352893 -2.905951 H -6.440994 -0.025638 -1.678802 H -5.852492 0.073266 -3.315688 NMA-30water-NPT-pos-1_09446 FINAL SINGLE POINT ENERGY -248.229955068698 Magnitude (Debye) : 4.16336 C -2.528950 -0.996927 -0.960518 H -2.783593 -2.014843 -0.635960 H -2.215368 -0.394426 -0.096753 H -1.790277 -0.928032 -1.791117 C -3.736420 -0.248906 -1.510207 O -3.772488 1.015596 -1.561053 N -4.749358 -1.115079 -1.922535 H -4.588546 -2.086445 -1.784352 C -5.952777 -0.581406 -2.460901 H -6.554141 -1.368709 -2.908079 H -6.466758 -0.038346 -1.675556 H -5.858557 0.085045 -3.326171 NMA-30water-NPT-pos-1_09447 FINAL SINGLE POINT ENERGY -248.230282181684 Magnitude (Debye) : 4.05509 C -2.517425 -0.991416 -0.950608 H -2.761680 -2.020438 -0.638077 H -2.241177 -0.401958 -0.097735 H -1.800635 -0.919582 -1.788858 C -3.726669 -0.239629 -1.517767 O -3.774436 1.013943 -1.563789 N -4.753322 -1.117572 -1.920401 H -4.597788 -2.099892 -1.784791 C -5.960463 -0.579574 -2.462696 H -6.556571 -1.386836 -2.903044 H -6.496031 -0.052164 -1.671082 H -5.856542 0.097466 -3.329900 NMA-30water-NPT-pos-1_09448 FINAL SINGLE POINT ENERGY -248.229840587348 Magnitude (Debye) : 3.96596 C -2.506659 -0.985562 -0.941423 H -2.737687 -2.021065 -0.643839 H -2.260565 -0.408955 -0.095299 H -1.810537 -0.914212 -1.779743 C -3.718213 -0.231304 -1.525566 O -3.776389 1.011216 -1.566507 N -4.755241 -1.118042 -1.917774 H -4.607937 -2.112628 -1.787718 C -5.968775 -0.577749 -2.465026 H -6.558380 -1.404338 -2.890942 H -6.526973 -0.067685 -1.667092 H -5.847687 0.108304 -3.324458 NMA-30water-NPT-pos-1_09449 FINAL SINGLE POINT ENERGY -248.229563658276 Magnitude (Debye) : 3.89867 C -2.497128 -0.979672 -0.933374 H -2.712608 -2.016824 -0.652946 H -2.271174 -0.411439 -0.084051 H -1.816460 -0.911122 -1.765995 C -3.711217 -0.224550 -1.533444 O -3.778313 1.007712 -1.569258 N -4.755163 -1.116631 -1.914667 H -4.618952 -2.120249 -1.793413 C -5.977669 -0.576077 -2.467687 H -6.558521 -1.419030 -2.872760 H -6.557595 -0.085300 -1.665186 H -5.833500 0.116548 -3.309466 NMA-30water-NPT-pos-1_09450 FINAL SINGLE POINT ENERGY -248.230022632185 Magnitude (Debye) : 3.85749 C -2.489165 -0.973783 -0.926554 H -2.687773 -2.009272 -0.664507 H -2.272328 -0.407900 -0.062208 H -1.814714 -0.909247 -1.750598 C -3.705765 -0.219931 -1.541224 O -3.780197 1.003765 -1.572087 N -4.753240 -1.113438 -1.911125 H -4.630375 -2.120139 -1.801849 C -5.987012 -0.574735 -2.470305 H -6.556677 -1.429909 -2.850376 H -6.586137 -0.104918 -1.666364 H -5.815531 0.122574 -3.286628 NMA-30water-NPT-pos-1_09451 FINAL SINGLE POINT ENERGY -248.230494592464 Magnitude (Debye) : 3.84723 C -2.482895 -0.967606 -0.920713 H -2.664622 -2.001007 -0.677216 H -2.265072 -0.400086 -0.032908 H -1.802459 -0.907432 -1.736092 C -3.701864 -0.217904 -1.548725 O -3.782039 0.999707 -1.575030 N -4.749702 -1.108464 -1.907218 H -4.641328 -2.112197 -1.812649 C -5.996578 -0.573912 -2.472406 H -6.553248 -1.437302 -2.826399 H -6.611350 -0.125855 -1.670732 H -5.795191 0.127989 -3.259312 NMA-30water-NPT-pos-1_09452 FINAL SINGLE POINT ENERGY -248.230261003077 Magnitude (Debye) : 3.87128 C -2.478210 -0.960704 -0.915493 H -2.644429 -1.994815 -0.689684 H -2.251528 -0.391647 -0.002354 H -1.778853 -0.904642 -1.723251 C -3.699441 -0.218751 -1.555763 O -3.783842 0.995820 -1.578121 N -4.744829 -1.101629 -1.903032 H -4.650643 -2.098765 -1.825174 C -6.006054 -0.573763 -2.473514 H -6.549152 -1.442700 -2.803849 H -6.632660 -0.146887 -1.677431 H -5.773676 0.135042 -3.231611 NMA-30water-NPT-pos-1_09453 FINAL SINGLE POINT ENERGY -248.229449557633 Magnitude (Debye) : 3.93033 C -2.474801 -0.952731 -0.910672 H -2.628033 -1.992512 -0.700817 H -2.234143 -0.386150 0.023177 H -1.745607 -0.900132 -1.710606 C -3.698353 -0.222524 -1.562162 O -3.785591 0.992296 -1.581391 N -4.738929 -1.092829 -1.898651 H -4.657073 -2.083800 -1.838688 C -6.015058 -0.574354 -2.473281 H -6.545442 -1.448194 -2.785712 H -6.650180 -0.166425 -1.684784 H -5.752130 0.145546 -3.206974 NMA-30water-NPT-pos-1_09454 FINAL SINGLE POINT ENERGY -248.228585526936 Magnitude (Debye) : 4.02143 C -2.472236 -0.943609 -0.906239 H -2.615704 -1.994028 -0.710055 H -2.215236 -0.385908 0.039251 H -1.706499 -0.893486 -1.695272 C -3.698380 -0.229009 -1.567755 O -3.787253 0.989216 -1.584862 N -4.732318 -1.082061 -1.894150 H -4.659538 -2.071229 -1.852553 C -6.023157 -0.575622 -2.471578 H -6.542799 -1.455570 -2.774427 H -6.664553 -0.182827 -1.690670 H -5.731971 0.159790 -3.187024 NMA-30water-NPT-pos-1_09455 FINAL SINGLE POINT ENERGY -248.227851702854 Magnitude (Debye) : 4.13757 C -2.470072 -0.933557 -0.902323 H -2.607219 -1.997388 -0.717357 H -2.196770 -0.391641 0.043968 H -1.666176 -0.884579 -1.674423 C -3.699239 -0.237721 -1.572388 O -3.788773 0.986559 -1.588551 N -4.725330 -1.069560 -1.889601 H -4.657339 -2.062994 -1.866347 C -6.029937 -0.577400 -2.468503 H -6.541108 -1.465377 -2.771451 H -6.676608 -0.194785 -1.693111 H -5.715094 0.176217 -3.171363 NMA-30water-NPT-pos-1_09456 FINAL SINGLE POINT ENERGY -248.226748762041 Magnitude (Debye) : 4.26764 C -2.467949 -0.923022 -0.899129 H -2.602065 -1.999608 -0.722987 H -2.180219 -0.402492 0.038101 H -1.628981 -0.873510 -1.646433 C -3.700575 -0.247949 -1.575922 O -3.790090 0.984225 -1.592466 N -4.718338 -1.055875 -1.885091 H -4.650248 -2.058086 -1.879815 C -6.035083 -0.579491 -2.464281 H -6.539375 -1.476499 -2.777057 H -6.686909 -0.201698 -1.690912 H -5.703630 0.192154 -3.158399 NMA-30water-NPT-pos-1_09457 FINAL SINGLE POINT ENERGY -248.224703511763 Magnitude (Debye) : 4.39794 C -2.465657 -0.912564 -0.896921 H -2.599643 -1.997902 -0.727291 H -2.166448 -0.416169 0.025048 H -1.598140 -0.860540 -1.611385 C -3.701971 -0.258807 -1.578229 O -3.791150 0.982087 -1.596608 N -4.711770 -1.041801 -1.880738 H -4.638488 -2.053406 -1.892724 C -6.038451 -0.581734 -2.459137 H -6.536063 -1.486517 -2.790425 H -6.695396 -0.203891 -1.684072 H -5.699447 0.204955 -3.146448 NMA-30water-NPT-pos-1_09458 FINAL SINGLE POINT ENERGY -248.221628372817 Magnitude (Debye) : 4.51429 C -2.463167 -0.902748 -0.895991 H -2.599395 -1.990604 -0.730547 H -2.155678 -0.429275 0.010458 H -1.575274 -0.846023 -1.571118 C -3.702959 -0.269317 -1.579200 O -3.791910 0.980020 -1.600967 N -4.706107 -1.028218 -1.876693 H -4.622665 -2.045659 -1.904792 C -6.040066 -0.584007 -2.453222 H -6.529637 -1.492620 -2.809953 H -6.701372 -0.202541 -1.673716 H -5.703689 0.212890 -3.134477 NMA-30water-NPT-pos-1_09459 FINAL SINGLE POINT ENERGY -248.218361846953 Magnitude (Debye) : 4.60344 C -2.460615 -0.894039 -0.896586 H -2.600869 -1.977631 -0.732899 H -2.147745 -0.438086 0.000960 H -1.560145 -0.830327 -1.528976 C -3.703049 -0.278496 -1.578748 O -3.792337 0.977934 -1.605526 N -4.701836 -1.015935 -1.873127 H -4.603679 -2.032965 -1.915734 C -6.040068 -0.586224 -2.446589 H -6.519051 -1.492568 -2.833673 H -6.703829 -0.199366 -1.661599 H -5.716549 0.215577 -3.122380 NMA-30water-NPT-pos-1_09460 FINAL SINGLE POINT ENERGY -248.216128017126 Magnitude (Debye) : 4.65412 C -2.458231 -0.886686 -0.898738 H -2.603736 -1.960540 -0.734322 H -2.142791 -0.439867 0.001697 H -1.550680 -0.813742 -1.489297 C -3.701802 -0.285446 -1.576825 O -3.792403 0.975783 -1.610255 N -4.699379 -1.005572 -1.870191 H -4.582594 -2.015615 -1.925372 C -6.038641 -0.588320 -2.439217 H -6.504032 -1.485356 -2.859628 H -6.701925 -0.196229 -1.649459 H -5.737242 0.214047 -3.110958 NMA-30water-NPT-pos-1_09461 FINAL SINGLE POINT ENERGY -248.215504965867 Magnitude (Debye) : 4.65857 C -2.456230 -0.880640 -0.902123 H -2.607774 -1.942227 -0.734629 H -2.141996 -0.434073 0.013760 H -1.543529 -0.796425 -1.456566 C -3.698931 -0.289455 -1.573448 O -3.792085 0.973569 -1.615123 N -4.699007 -0.997484 -1.867988 H -4.560502 -1.996060 -1.933717 C -6.035956 -0.590240 -2.431053 H -6.485166 -1.471508 -2.886181 H -6.695401 -0.194780 -1.638488 H -5.764183 0.210513 -3.101665 NMA-30water-NPT-pos-1_09462 FINAL SINGLE POINT ENERGY -248.216300363649 Magnitude (Debye) : 4.61425 C -2.454703 -0.875603 -0.906107 H -2.612797 -1.926210 -0.733543 H -2.147465 -0.422426 0.033777 H -1.535381 -0.778436 -1.434273 C -3.694377 -0.290080 -1.568715 O -3.791354 0.971345 -1.620094 N -4.700761 -0.991750 -1.866539 H -4.538390 -1.978178 -1.941005 C -6.032120 -0.591920 -2.422053 H -6.463797 -1.452988 -2.912194 H -6.684785 -0.196226 -1.629033 H -5.795317 0.207769 -3.096075 NMA-30water-NPT-pos-1_09463 FINAL SINGLE POINT ENERGY -248.218337845877 Magnitude (Debye) : 4.52486 C -2.453575 -0.871182 -0.909997 H -2.618522 -1.915517 -0.730873 H -2.161239 -0.407835 0.055936 H -1.524644 -0.759921 -1.423896 C -3.688352 -0.287194 -1.562822 O -3.790178 0.969206 -1.625129 N -4.704405 -0.988244 -1.865776 H -4.517134 -1.965809 -1.947614 C -6.027167 -0.593253 -2.412258 H -6.441742 -1.432719 -2.937021 H -6.671423 -0.201208 -1.620525 H -5.828541 0.208232 -3.095096 NMA-30water-NPT-pos-1_09464 FINAL SINGLE POINT ENERGY -248.221189938945 Magnitude (Debye) : 4.40025 C -2.452620 -0.867066 -0.913248 H -2.624419 -1.911522 -0.726733 H -2.184349 -0.393204 0.074474 H -1.512395 -0.741312 -1.424610 C -3.681305 -0.280989 -1.556046 O -3.788521 0.967299 -1.630194 N -4.709446 -0.986765 -1.865556 H -4.497669 -1.961002 -1.953919 C -6.021093 -0.594073 -2.401871 H -6.420857 -1.413743 -2.960264 H -6.657317 -0.209815 -1.611648 H -5.862026 0.212987 -3.098220 NMA-30water-NPT-pos-1_09465 FINAL SINGLE POINT ENERGY -248.224080782741 Magnitude (Debye) : 4.25449 C -2.451560 -0.863123 -0.915543 H -2.629670 -1.913372 -0.721681 H -2.216469 -0.380741 0.085190 H -1.501781 -0.723364 -1.433895 C -3.673848 -0.271948 -1.548726 O -3.786355 0.965820 -1.635258 N -4.715192 -0.987155 -1.865692 H -4.481198 -1.963044 -1.960137 C -6.013940 -0.594190 -2.391282 H -6.402580 -1.398295 -2.981347 H -6.644766 -0.221738 -1.600749 H -5.894257 0.221439 -3.103332 NMA-30water-NPT-pos-1_09466 FINAL SINGLE POINT ENERGY -248.226337122725 Magnitude (Debye) : 4.10323 C -2.450187 -0.859400 -0.916769 H -2.633285 -1.918438 -0.716657 H -2.256026 -0.371692 0.086065 H -1.496442 -0.706965 -1.448554 C -3.666645 -0.260780 -1.541221 O -3.783672 0.965023 -1.640302 N -4.720856 -0.989313 -1.865983 H -4.469136 -1.969040 -1.966294 C -6.005880 -0.593444 -2.381011 H -6.387655 -1.387221 -2.999153 H -6.635812 -0.236562 -1.586483 H -5.923879 0.231827 -3.107287 NMA-30water-NPT-pos-1_09467 FINAL SINGLE POINT ENERGY -248.227831747340 Magnitude (Debye) : 3.96100 C -2.448449 -0.856058 -0.916988 H -2.634346 -1.923452 -0.712749 H -2.300507 -0.366241 0.077470 H -1.499093 -0.692872 -1.465570 C -3.660314 -0.248350 -1.533875 O -3.780488 0.965205 -1.645319 N -4.725669 -0.993130 -1.866231 H -4.462746 -1.975528 -1.972301 C -5.997255 -0.591749 -2.371562 H -6.376167 -1.380074 -3.012058 H -6.631635 -0.254077 -1.568487 H -5.949586 0.242165 -3.106883 NMA-30water-NPT-pos-1_09468 FINAL SINGLE POINT ENERGY -248.228697713245 Magnitude (Debye) : 3.83957 C -2.446460 -0.853294 -0.916420 H -2.632229 -1.925651 -0.710933 H -2.346824 -0.363489 0.062165 H -1.510737 -0.681497 -1.482615 C -3.655364 -0.235595 -1.526987 O -3.776836 0.966684 -1.650314 N -4.728969 -0.998419 -1.866252 H -4.462706 -1.980015 -1.978063 C -5.988546 -0.589097 -2.363288 H -6.367798 -1.375691 -3.018355 H -6.632195 -0.274397 -1.547737 H -5.970153 0.251020 -3.099700 NMA-30water-NPT-pos-1_09469 FINAL SINGLE POINT ENERGY -248.228982815210 Magnitude (Debye) : 3.74766 C -2.444481 -0.851284 -0.915406 H -2.626735 -1.923548 -0.711874 H -2.391759 -0.361580 0.044921 H -1.530435 -0.672779 -1.498312 C -3.652162 -0.223446 -1.520802 O -3.772768 0.969757 -1.655302 N -4.730269 -1.004868 -1.865885 H -4.468834 -1.981841 -1.983552 C -5.980291 -0.585547 -2.356305 H -6.362123 -1.372850 -3.016830 H -6.636331 -0.297798 -1.526325 H -5.984551 0.257946 -3.084575 NMA-30water-NPT-pos-1_09470 FINAL SINGLE POINT ENERGY -248.228886330926 Magnitude (Debye) : 3.69173 C -2.442868 -0.850127 -0.914318 H -2.618134 -1.917271 -0.715813 H -2.432419 -0.358218 0.031363 H -1.555435 -0.666148 -1.512334 C -3.650936 -0.212730 -1.515508 O -3.768349 0.974648 -1.660306 N -4.729282 -1.012040 -1.864998 H -4.480053 -1.982339 -1.988825 C -5.972983 -0.581243 -2.350490 H -6.358812 -1.370703 -3.007198 H -6.642238 -0.324388 -1.506777 H -5.992086 0.263636 -3.061774 NMA-30water-NPT-pos-1_09471 FINAL SINGLE POINT ENERGY -248.228701122871 Magnitude (Debye) : 3.67745 C -2.442005 -0.849764 -0.913406 H -2.607107 -1.908558 -0.722521 H -2.466534 -0.351655 0.025903 H -1.581668 -0.660581 -1.525305 C -3.651786 -0.204084 -1.511238 O -3.763647 0.981454 -1.665347 N -4.725913 -1.019408 -1.863500 H -4.494617 -1.984301 -1.993990 C -5.966978 -0.576419 -2.345521 H -6.357712 -1.368954 -2.990286 H -6.648031 -0.353837 -1.491300 H -5.992488 0.269875 -3.032917 NMA-30water-NPT-pos-1_09472 FINAL SINGLE POINT ENERGY -248.228740657389 Magnitude (Debye) : 3.70904 C -2.442247 -0.849919 -0.912666 H -2.594613 -1.900376 -0.731353 H -2.492407 -0.341738 0.029768 H -1.604722 -0.654801 -1.538358 C -3.654699 -0.197888 -1.508077 O -3.758728 0.990106 -1.670433 N -4.720227 -1.026448 -1.861347 H -4.510566 -1.990679 -1.999073 C -5.962443 -0.571388 -2.340950 H -6.358834 -1.367794 -2.967970 H -6.652187 -0.385275 -1.481223 H -5.985921 0.279219 -3.000623 NMA-30water-NPT-pos-1_09473 FINAL SINGLE POINT ENERGY -248.229107355448 Magnitude (Debye) : 3.78710 C -2.443839 -0.850134 -0.911885 H -2.581657 -1.896046 -0.741419 H -2.508731 -0.330119 0.040690 H -1.621217 -0.647650 -1.552295 C -3.659557 -0.194236 -1.506067 O -3.753649 1.000358 -1.675555 N -4.712402 -1.032770 -1.858556 H -4.526250 -2.002842 -2.003815 C -5.959354 -0.566499 -2.336313 H -6.362244 -1.367673 -2.942905 H -6.653814 -0.417332 -1.476706 H -5.972930 0.294224 -2.967768 NMA-30water-NPT-pos-1_09474 FINAL SINGLE POINT ENERGY -248.229551932842 Magnitude (Debye) : 3.90652 C -2.446851 -0.849918 -0.910810 H -2.569033 -1.897932 -0.751876 H -2.514554 -0.319478 0.054442 H -1.629994 -0.638495 -1.566716 C -3.666147 -0.192959 -1.505212 O -3.748464 1.011813 -1.680689 N -4.702705 -1.038212 -1.855216 H -4.540565 -2.019456 -2.007523 C -5.957535 -0.562049 -2.331265 H -6.367896 -1.368932 -2.918088 H -6.652772 -0.448291 -1.476672 H -5.954331 0.316224 -2.936475 NMA-30water-NPT-pos-1_09475 FINAL SINGLE POINT ENERGY -248.229446684291 Magnitude (Debye) : 4.05613 C -2.451160 -0.848923 -0.909314 H -2.557161 -1.906218 -0.762192 H -2.509462 -0.312452 0.066767 H -1.632330 -0.627435 -1.579782 C -3.674159 -0.193676 -1.505476 O -3.743230 1.023979 -1.685795 N -4.691500 -1.042820 -1.851484 H -4.552791 -2.036971 -2.009146 C -5.956704 -0.558202 -2.325683 H -6.375427 -1.371418 -2.896351 H -6.649672 -0.476298 -1.478930 H -5.931143 0.344227 -2.907338 NMA-30water-NPT-pos-1_09476 FINAL SINGLE POINT ENERGY -248.228175475245 Magnitude (Debye) : 4.22155 C -2.456501 -0.847044 -0.907429 H -2.546140 -1.918614 -0.772211 H -2.493715 -0.310910 0.074606 H -1.631045 -0.615156 -1.588862 C -3.683187 -0.195871 -1.506774 O -3.738013 1.036339 -1.690829 N -4.679247 -1.046740 -1.847562 H -4.562279 -2.051314 -2.007570 C -5.956517 -0.554973 -2.319671 H -6.384042 -1.374245 -2.879925 H -6.645670 -0.499617 -1.480578 H -5.904612 0.374853 -2.879501 NMA-30water-NPT-pos-1_09477 FINAL SINGLE POINT ENERGY -248.225867477955 Magnitude (Debye) : 4.38801 C -2.462552 -0.844397 -0.905308 H -2.535960 -1.931267 -0.782015 H -2.468262 -0.315627 0.076608 H -1.629225 -0.602591 -1.591566 C -3.692733 -0.198945 -1.508970 O -3.732891 1.048399 -1.695751 N -4.666500 -1.050116 -1.843667 H -4.568300 -2.059565 -2.001932 C -5.956618 -0.552296 -2.313456 H -6.392562 -1.375846 -2.870199 H -6.642028 -0.516882 -1.478703 H -5.876222 0.403490 -2.851485 NMA-30water-NPT-pos-1_09478 FINAL SINGLE POINT ENERGY -248.223232113426 Magnitude (Debye) : 4.54309 C -2.468999 -0.841225 -0.903182 H -2.526691 -1.940233 -0.791722 H -2.434621 -0.326222 0.073227 H -1.629254 -0.590591 -1.586545 C -3.702218 -0.202270 -1.511863 O -3.727952 1.059734 -1.700525 N -4.653874 -1.053025 -1.840008 H -4.570084 -2.060906 -1.991813 C -5.956684 -0.550102 -2.307240 H -6.399651 -1.374312 -2.867697 H -6.639503 -0.527265 -1.471282 H -5.847601 0.425856 -2.822093 NMA-30water-NPT-pos-1_09479 FINAL SINGLE POINT ENERGY -248.220777938055 Magnitude (Debye) : 4.67862 C -2.475578 -0.837807 -0.901312 H -2.518574 -1.942694 -0.801380 H -2.394699 -0.341285 0.066574 H -1.632293 -0.579714 -1.573892 C -3.711006 -0.205201 -1.515203 O -3.723294 1.069992 -1.705127 N -4.642007 -1.055462 -1.836772 H -4.566958 -2.056835 -1.977272 C -5.956483 -0.548374 -2.301096 H -6.404119 -1.367859 -2.872229 H -6.637879 -0.530536 -1.457898 H -5.820320 0.439171 -2.790922 NMA-30water-NPT-pos-1_09480 FINAL SINGLE POINT ENERGY -248.218560984863 Magnitude (Debye) : 4.78960 C -2.482111 -0.834377 -0.899942 H -2.511993 -1.937628 -0.810933 H -2.350567 -0.358751 0.059855 H -1.638113 -0.570118 -1.555202 C -3.718453 -0.207105 -1.518706 O -3.719025 1.078893 -1.709544 N -4.631509 -1.057361 -1.834114 H -4.558490 -2.050739 -1.958734 C -5.955879 -0.547155 -2.294927 H -6.405189 -1.355254 -2.883109 H -6.635958 -0.527043 -1.439852 H -5.795686 0.442740 -2.758497 NMA-30water-NPT-pos-1_09481 FINAL SINGLE POINT ENERGY -248.216609940533 Magnitude (Debye) : 4.87115 C -2.488508 -0.831057 -0.899208 H -2.507408 -1.926035 -0.820249 H -2.304345 -0.376553 0.056280 H -1.645168 -0.561540 -1.533372 C -3.723964 -0.207382 -1.522081 O -3.715248 1.086215 -1.713778 N -4.622914 -1.058641 -1.832160 H -4.544579 -2.046734 -1.936759 C -5.954813 -0.546550 -2.288500 H -6.402655 -1.336081 -2.899398 H -6.632054 -0.517638 -1.419620 H -5.774551 0.438100 -2.726192 NMA-30water-NPT-pos-1_09482 FINAL SINGLE POINT ENERGY -248.215146940404 Magnitude (Debye) : 4.91603 C -2.494730 -0.827800 -0.899065 H -2.505275 -1.910771 -0.829159 H -2.258283 -0.393331 0.057685 H -1.651025 -0.553390 -1.512073 C -3.727064 -0.205530 -1.525071 O -3.712053 1.091793 -1.717841 N -4.616617 -1.059299 -1.831004 H -4.525546 -2.047825 -1.911798 C -5.953261 -0.546702 -2.281524 H -6.396906 -1.310812 -2.920106 H -6.624675 -0.503595 -1.399987 H -5.757190 0.428786 -2.695991 NMA-30water-NPT-pos-1_09483 FINAL SINGLE POINT ENERGY -248.214566898996 Magnitude (Debye) : 4.91425 C -2.500704 -0.824394 -0.899274 H -2.505964 -1.895937 -0.837513 H -2.214946 -0.408767 0.063722 H -1.653228 -0.545017 -1.494884 C -3.727467 -0.201204 -1.527480 O -3.709517 1.095519 -1.721758 N -4.612828 -1.059477 -1.830707 H -4.502229 -2.054200 -1.884092 C -5.951206 -0.547760 -2.273736 H -6.388830 -1.280677 -2.944307 H -6.613075 -0.486474 -1.383268 H -5.743321 0.419558 -2.670065 NMA-30water-NPT-pos-1_09484 FINAL SINGLE POINT ENERGY -248.215303368445 Magnitude (Debye) : 4.85651 C -2.506243 -0.820543 -0.899512 H -2.509707 -1.885647 -0.845259 H -2.177170 -0.423317 0.072239 H -1.650458 -0.536106 -1.484286 C -3.725122 -0.194295 -1.529197 O -3.707693 1.097365 -1.725566 N -4.611522 -1.059433 -1.831270 H -4.476060 -2.062967 -1.853848 C -5.948614 -0.549798 -2.265004 H -6.379597 -1.247344 -2.971105 H -6.597538 -0.467963 -1.370790 H -5.732343 0.414920 -2.650145 NMA-30water-NPT-pos-1_09485 FINAL SINGLE POINT ENERGY -248.217380616074 Magnitude (Debye) : 4.73924 C -2.511004 -0.816025 -0.899512 H -2.516565 -1.882410 -0.852514 H -2.147680 -0.437619 0.080453 H -1.643326 -0.527000 -1.481020 C -3.720224 -0.184964 -1.530196 O -3.706621 1.097392 -1.729306 N -4.612438 -1.059415 -1.832619 H -4.448988 -2.069647 -1.821514 C -5.945418 -0.552717 -2.255405 H -6.370365 -1.212487 -2.999451 H -6.579406 -0.449674 -1.362649 H -5.723754 0.417313 -2.636849 NMA-30water-NPT-pos-1_09486 FINAL SINGLE POINT ENERGY -248.220087376480 Magnitude (Debye) : 4.56868 C -2.514554 -0.810815 -0.899151 H -2.526424 -1.885950 -0.859559 H -2.128588 -0.452028 0.086066 H -1.634185 -0.518672 -1.484194 C -3.713178 -0.173654 -1.530521 O -3.706316 1.095771 -1.733029 N -4.615109 -1.059530 -1.834603 H -4.423210 -2.070196 -1.787866 C -5.941520 -0.556211 -2.245274 H -6.362002 -1.177419 -3.027893 H -6.560888 -0.432972 -1.357751 H -5.717444 0.426103 -2.629396 NMA-30water-NPT-pos-1_09487 FINAL SINGLE POINT ENERGY -248.222477083049 Magnitude (Debye) : 4.36081 C -2.516477 -0.805118 -0.898452 H -2.538989 -1.893356 -0.866754 H -2.121018 -0.466405 0.087938 H -1.626122 -0.512381 -1.491952 C -3.704521 -0.161044 -1.530250 O -3.706772 1.092787 -1.736788 N -4.618932 -1.059687 -1.837016 H -4.400812 -2.062438 -1.753877 C -5.936824 -0.559833 -2.235140 H -6.354960 -1.143005 -3.054469 H -6.544650 -0.418852 -1.354173 H -5.713632 0.438197 -2.625902 NMA-30water-NPT-pos-1_09488 FINAL SINGLE POINT ENERGY -248.224037048550 Magnitude (Debye) : 4.13820 C -2.516494 -0.799288 -0.897566 H -2.553783 -1.900446 -0.874404 H -2.124939 -0.480094 0.086379 H -1.621833 -0.509247 -1.502208 C -3.694844 -0.147979 -1.529475 O -3.707960 1.088828 -1.740645 N -4.623254 -1.059608 -1.839637 H -4.383436 -2.046671 -1.720458 C -5.931296 -0.563108 -2.225600 H -6.349342 -1.109861 -3.076926 H -6.533198 -0.407960 -1.349887 H -5.712548 0.449685 -2.624047 NMA-30water-NPT-pos-1_09489 FINAL SINGLE POINT ENERGY -248.224939008679 Magnitude (Debye) : 3.92564 C -2.514517 -0.793715 -0.896745 H -2.570172 -1.903361 -0.882661 H -2.139167 -0.491993 0.083190 H -1.622870 -0.509953 -1.513154 C -3.684722 -0.135384 -1.528273 O -3.709835 1.084366 -1.744669 N -4.627449 -1.058886 -1.842265 H -4.372052 -2.025627 -1.688168 C -5.925023 -0.565619 -2.217149 H -6.345103 -1.078675 -3.093176 H -6.528183 -0.400748 -1.343661 H -5.714160 0.457360 -2.621687 NMA-30water-NPT-pos-1_09490 FINAL SINGLE POINT ENERGY -248.225474672034 Magnitude (Debye) : 3.74611 C -2.510669 -0.788736 -0.896300 H -2.587428 -1.899656 -0.891495 H -2.161589 -0.500732 0.081384 H -1.629317 -0.514617 -1.523525 C -3.674667 -0.124170 -1.526709 O -3.712337 1.079912 -1.748934 N -4.630971 -1.057070 -1.844747 H -4.366911 -2.003791 -1.657027 C -5.918238 -0.567034 -2.210058 H -6.342243 -1.050443 -3.101815 H -6.529924 -0.397662 -1.335689 H -5.718079 0.459563 -2.617215 NMA-30water-NPT-pos-1_09491 FINAL SINGLE POINT ENERGY -248.226055809742 Magnitude (Debye) : 3.61720 C -2.505239 -0.784573 -0.896525 H -2.604825 -1.888819 -0.900701 H -2.189657 -0.504993 0.084322 H -1.639754 -0.522771 -1.532725 C -3.665107 -0.115136 -1.524836 O -3.715408 1.075965 -1.753513 N -4.633378 -1.053776 -1.846978 H -4.367814 -1.985961 -1.626573 C -5.911304 -0.567124 -2.204342 H -6.340932 -1.026534 -3.102464 H -6.537416 -0.399205 -1.327519 H -5.723613 0.456457 -2.609733 NMA-30water-NPT-pos-1_09492 FINAL SINGLE POINT ENERGY -248.226934609318 Magnitude (Debye) : 3.54829 C -2.498610 -0.781288 -0.897562 H -2.621737 -1.872355 -0.909922 H -2.221062 -0.503947 0.094197 H -1.651443 -0.533422 -1.540841 C -3.656395 -0.108882 -1.522721 O -3.718991 1.072947 -1.758467 N -4.634313 -1.048834 -1.848886 H -4.374645 -1.975248 -1.596275 C -5.904658 -0.565775 -2.199808 H -6.341528 -1.008587 -3.095877 H -6.548782 -0.405825 -1.321342 H -5.729885 0.449962 -2.599108 NMA-30water-NPT-pos-1_09493 FINAL SINGLE POINT ENERGY -248.227870404132 Magnitude (Debye) : 3.53971 C -2.491178 -0.778766 -0.899295 H -2.637723 -1.853531 -0.918680 H -2.254193 -0.497656 0.110556 H -1.660795 -0.545223 -1.548492 C -3.648809 -0.105741 -1.520454 O -3.723029 1.071145 -1.763833 N -4.633485 -1.042365 -1.850383 H -4.387782 -1.971623 -1.566111 C -5.898740 -0.563005 -2.196148 H -6.344462 -0.998262 -3.083749 H -6.561873 -0.417732 -1.319103 H -5.736003 0.443389 -2.585920 NMA-30water-NPT-pos-1_09494 FINAL SINGLE POINT ENERGY -248.228659926386 Magnitude (Debye) : 3.58464 C -2.483293 -0.776739 -0.901356 H -2.652536 -1.836630 -0.926428 H -2.288030 -0.487109 0.130068 H -1.664235 -0.556763 -1.556401 C -3.642561 -0.105743 -1.518166 O -3.727461 1.070677 -1.769609 N -4.630687 -1.034750 -1.851353 H -4.407918 -1.972147 -1.536835 C -5.893930 -0.558948 -2.193038 H -6.350008 -0.996879 -3.068250 H -6.574757 -0.434765 -1.321872 H -5.741265 0.440670 -2.571268 NMA-30water-NPT-pos-1_09495 FINAL SINGLE POINT ENERGY -248.229482990402 Magnitude (Debye) : 3.67249 C -2.475226 -0.774898 -0.903297 H -2.665983 -1.825637 -0.932597 H -2.321651 -0.473877 0.147862 H -1.659332 -0.566934 -1.564715 C -3.637797 -0.108631 -1.516021 O -3.732212 1.071491 -1.775753 N -4.625850 -1.026479 -1.851665 H -4.435419 -1.972650 -1.509703 C -5.890497 -0.553800 -2.190252 H -6.357957 -1.004994 -3.051382 H -6.586010 -0.456349 -1.329551 H -5.745387 0.445109 -2.556370 NMA-30water-NPT-pos-1_09496 FINAL SINGLE POINT ENERGY -248.230524396860 Magnitude (Debye) : 3.79146 C -2.467142 -0.773029 -0.904786 H -2.677645 -1.822672 -0.936640 H -2.353892 -0.459616 0.159374 H -1.645685 -0.575197 -1.572430 C -3.634582 -0.113920 -1.514209 O -3.737188 1.073394 -1.782179 N -4.619084 -1.018012 -1.851215 H -4.469794 -1.969521 -1.485943 C -5.888573 -0.547737 -2.187734 H -6.367348 -1.022068 -3.034410 H -6.594861 -0.481547 -1.340871 H -5.748676 0.457988 -2.542079 NMA-30water-NPT-pos-1_09497 FINAL SINGLE POINT ENERGY -248.231172091015 Magnitude (Debye) : 3.92984 C -2.459121 -0.771113 -0.905714 H -2.686639 -1.827100 -0.938066 H -2.383322 -0.445679 0.161669 H -1.624987 -0.581580 -1.577414 C -3.632886 -0.120968 -1.512922 O -3.742277 1.076099 -1.788770 N -4.610690 -1.009695 -1.849958 H -4.509577 -1.960787 -1.466312 C -5.888146 -0.540860 -2.185624 H -6.376434 -1.046371 -3.017686 H -6.601184 -0.509161 -1.353598 H -5.752006 0.477864 -2.528623 NMA-30water-NPT-pos-1_09498 FINAL SINGLE POINT ENERGY -248.230422674610 Magnitude (Debye) : 4.07702 C -2.451197 -0.769321 -0.906191 H -2.691662 -1.835979 -0.936484 H -2.408423 -0.432883 0.154024 H -1.600246 -0.586444 -1.577082 C -3.632560 -0.129040 -1.512328 O -3.747350 1.079277 -1.795390 N -4.601135 -1.001736 -1.847926 H -4.552545 -1.946468 -1.450853 C -5.889066 -0.533207 -2.184179 H -6.382995 -1.075236 -3.000937 H -6.605346 -0.537881 -1.364964 H -5.756599 0.501119 -2.515734 NMA-30water-NPT-pos-1_09499 FINAL SINGLE POINT ENERGY -248.227860884346 Magnitude (Debye) : 4.22426 C -2.443401 -0.767924 -0.906472 H -2.691344 -1.845469 -0.931668 H -2.427815 -0.421385 0.138039 H -1.574707 -0.590193 -1.569274 C -3.633325 -0.137361 -1.512552 O -3.752276 1.082594 -1.801897 N -4.591022 -0.994242 -1.845228 H -4.596097 -1.928362 -1.438874 C -5.891092 -0.524816 -2.183649 H -6.384849 -1.105552 -2.983791 H -6.607847 -0.566420 -1.372311 H -5.763687 0.523403 -2.503025 NMA-30water-NPT-pos-1_09500 FINAL SINGLE POINT ENERGY -248.223898555512 Magnitude (Debye) : 4.36474 C -2.435788 -0.767193 -0.906891 H -2.684650 -1.852231 -0.923599 H -2.440452 -0.410647 0.117403 H -1.550989 -0.593082 -1.552888 C -3.634773 -0.145145 -1.513662 O -3.756934 1.085737 -1.808165 N -4.581040 -0.987272 -1.842045 H -4.637671 -1.909369 -1.429174 C -5.893959 -0.515789 -2.184164 H -6.380370 -1.134310 -2.966228 H -6.608853 -0.593570 -1.373810 H -5.774235 0.541062 -2.490330 NMA-30water-NPT-pos-1_09501 FINAL SINGLE POINT ENERGY -248.219537523032 Magnitude (Debye) : 4.49152 C -2.428441 -0.767334 -0.907784 H -2.671161 -1.854290 -0.912459 H -2.445775 -0.399555 0.097181 H -1.530551 -0.595133 -1.528177 C -3.636392 -0.151630 -1.515669 O -3.761223 1.088433 -1.814092 N -4.571922 -0.980918 -1.838595 H -4.675051 -1.892419 -1.420458 C -5.897434 -0.506333 -2.185658 H -6.368820 -1.159048 -2.948801 H -6.607870 -0.618184 -1.368984 H -5.788781 0.552084 -2.477872 NMA-30water-NPT-pos-1_09502 FINAL SINGLE POINT ENERGY -248.215732430332 Magnitude (Debye) : 4.59606 C -2.421479 -0.768418 -0.909379 H -2.651179 -1.851398 -0.898584 H -2.443767 -0.386843 0.082378 H -1.513448 -0.596118 -1.496752 C -3.637619 -0.156124 -1.518533 O -3.765071 1.090460 -1.819606 N -4.564389 -0.975358 -1.835086 H -4.706443 -1.879396 -1.411819 C -5.901342 -0.496770 -2.187870 H -6.350483 -1.178147 -2.932657 H -6.603826 -0.639134 -1.358746 H -5.807391 0.556494 -2.466289 NMA-30water-NPT-pos-1_09503 FINAL SINGLE POINT ENERGY -248.213045185844 Magnitude (Debye) : 4.66691 C -2.415059 -0.770332 -0.911669 H -2.625699 -1.845032 -0.882387 H -2.434891 -0.371789 0.076027 H -1.498361 -0.595581 -1.461338 C -3.637908 -0.158080 -1.522175 O -3.768431 1.091668 -1.824664 N -4.559093 -0.970843 -1.831686 H -4.730396 -1.870643 -1.403011 C -5.905551 -0.487520 -2.190395 H -6.326622 -1.190965 -2.919427 H -6.595527 -0.655358 -1.344977 H -5.829694 0.556330 -2.456561 NMA-30water-NPT-pos-1_09504 FINAL SINGLE POINT ENERGY -248.211673261243 Magnitude (Debye) : 4.69207 C -2.409347 -0.772743 -0.914355 H -2.596248 -1.838060 -0.864268 H -2.419993 -0.354828 0.077900 H -1.483058 -0.592940 -1.425235 C -3.636822 -0.157168 -1.526496 O -3.771275 1.091986 -1.829251 N -4.556529 -0.967613 -1.828502 H -4.745784 -1.865287 -1.394331 C -5.909930 -0.479055 -2.192762 H -6.299267 -1.197811 -2.911000 H -6.582217 -0.666004 -1.329898 H -5.854989 0.555096 -2.449837 NMA-30water-NPT-pos-1_09505 FINAL SINGLE POINT ENERGY -248.211869678585 Magnitude (Debye) : 4.66364 C -2.404457 -0.775158 -0.916952 H -2.564597 -1.833901 -0.844573 H -2.400256 -0.337539 0.084906 H -1.465387 -0.587690 -1.391547 C -3.634112 -0.153356 -1.531402 O -3.773586 1.091432 -1.833370 N -4.556953 -0.965783 -1.825584 H -4.751929 -1.862046 -1.386272 C -5.914322 -0.471800 -2.194536 H -6.270877 -1.199676 -2.909174 H -6.563986 -0.670600 -1.315490 H -5.882392 0.556565 -2.447124 NMA-30water-NPT-pos-1_09506 FINAL SINGLE POINT ENERGY -248.213717933889 Magnitude (Debye) : 4.58211 C -2.400360 -0.777063 -0.918971 H -2.532397 -1.835175 -0.823651 H -2.377168 -0.322036 0.092783 H -1.444550 -0.579694 -1.362458 C -3.629759 -0.146933 -1.536811 O -3.775351 1.090111 -1.837039 N -4.560327 -0.965259 -1.822934 H -4.748776 -1.859970 -1.379165 C -5.918547 -0.466021 -2.195415 H -6.243909 -1.197738 -2.915180 H -6.541935 -0.669170 -1.303088 H -5.910940 0.563082 -2.448903 NMA-30water-NPT-pos-1_09507 FINAL SINGLE POINT ENERGY -248.216540251216 Magnitude (Debye) : 4.45696 C -2.396847 -0.778091 -0.920064 H -2.500929 -1.842331 -0.802031 H -2.352420 -0.310217 0.097782 H -1.421840 -0.569385 -1.338977 C -3.623960 -0.138492 -1.542657 O -3.776551 1.088209 -1.840293 N -4.566314 -0.965735 -1.820532 H -4.736959 -1.858818 -1.372996 C -5.922410 -0.461755 -2.195311 H -6.220433 -1.192755 -2.929176 H -6.518123 -0.662273 -1.293145 H -5.939574 0.574279 -2.454841 NMA-30water-NPT-pos-1_09508 FINAL SINGLE POINT ENERGY -248.219036469009 Magnitude (Debye) : 4.30454 C -2.393560 -0.778105 -0.920053 H -2.471106 -1.853244 -0.780582 H -2.327745 -0.303271 0.097630 H -1.400227 -0.557725 -1.321261 C -3.617065 -0.128842 -1.548870 O -3.777154 1.085975 -1.843176 N -4.574344 -0.966749 -1.818340 H -4.717708 -1.858980 -1.367438 C -5.925732 -0.458847 -2.194372 H -6.201925 -1.184694 -2.949951 H -6.495321 -0.650927 -1.285211 H -5.967023 0.587218 -2.463832 NMA-30water-NPT-pos-1_09509 FINAL SINGLE POINT ENERGY -248.220283103744 Magnitude (Debye) : 4.14371 C -2.390101 -0.777170 -0.918911 H -2.443657 -1.864133 -0.760504 H -2.304730 -0.301445 0.091865 H -1.383150 -0.545929 -1.309173 C -3.609500 -0.118904 -1.555363 O -3.777123 1.083703 -1.845745 N -4.583712 -0.967804 -1.816314 H -4.692638 -1.861014 -1.362091 C -5.928378 -0.457063 -2.192922 H -6.189291 -1.172840 -2.975049 H -6.476596 -0.636441 -1.278198 H -5.991777 0.597861 -2.474329 NMA-30water-NPT-pos-1_09510 FINAL SINGLE POINT ENERGY -248.220461877639 Magnitude (Debye) : 3.99157 C -2.386139 -0.775463 -0.916741 H -2.419282 -1.871116 -0.743125 H -2.284664 -0.304007 0.081845 H -1.373315 -0.535136 -1.302676 C -3.601704 -0.109599 -1.562037 O -3.776425 1.081702 -1.848068 N -4.593683 -0.968475 -1.814398 H -4.663541 -1.864997 -1.356838 C -5.930296 -0.456195 -2.191350 H -6.183022 -1.156325 -3.001326 H -6.464748 -0.620178 -1.270987 H -6.012232 0.602765 -2.484771 NMA-30water-NPT-pos-1_09511 FINAL SINGLE POINT ENERGY -248.220312187559 Magnitude (Debye) : 3.86114 C -2.381488 -0.773185 -0.913772 H -2.398675 -1.871493 -0.729639 H -2.268413 -0.309337 0.070511 H -1.371977 -0.526157 -1.301987 C -3.594091 -0.101753 -1.568776 O -3.775035 1.080268 -1.850223 N -4.603572 -0.968497 -1.812518 H -4.632282 -1.870079 -1.352102 C -5.931534 -0.456115 -2.189964 H -6.183342 -1.134739 -3.025661 H -6.461707 -0.603330 -1.263200 H -6.026896 0.600196 -2.493895 NMA-30water-NPT-pos-1_09512 FINAL SINGLE POINT ENERGY -248.220524102662 Magnitude (Debye) : 3.76105 C -2.376143 -0.770500 -0.910329 H -2.382456 -1.864408 -0.720890 H -2.256364 -0.315205 0.061794 H -1.378698 -0.519321 -1.307551 C -3.587026 -0.096025 -1.575465 O -3.772939 1.079645 -1.852286 N -4.612786 -0.967765 -1.810581 H -4.600795 -1.874605 -1.348798 C -5.932245 -0.456784 -2.188897 H -6.190284 -1.108536 -3.045582 H -6.468140 -0.586794 -1.255722 H -6.034581 0.590569 -2.500911 NMA-30water-NPT-pos-1_09513 FINAL SINGLE POINT ENERGY -248.221380167700 Magnitude (Debye) : 3.69638 C -2.370274 -0.767475 -0.906757 H -2.371098 -1.851039 -0.717234 H -2.248478 -0.319326 0.059469 H -1.391486 -0.514434 -1.319932 C -3.580826 -0.092858 -1.581995 O -3.770135 1.080001 -1.854322 N -4.620846 -0.966296 -1.808501 H -4.571062 -1.876762 -1.347997 C -5.932662 -0.458232 -2.188079 H -6.203715 -1.079149 -3.059650 H -6.483422 -0.571209 -1.250574 H -6.034528 0.576406 -2.505558 NMA-30water-NPT-pos-1_09514 FINAL SINGLE POINT ENERGY -248.222917045268 Magnitude (Debye) : 3.66938 C -2.364173 -0.764029 -0.903310 H -2.364869 -1.834414 -0.718485 H -2.244449 -0.320110 0.065608 H -1.407294 -0.510846 -1.339613 C -3.575761 -0.092449 -1.588272 O -3.766618 1.081395 -1.856375 N -4.627395 -0.964153 -1.806219 H -4.544977 -1.875388 -1.350490 C -5.933044 -0.460525 -2.187292 H -6.223326 -1.048834 -3.067594 H -6.505946 -0.557036 -1.250207 H -6.026427 0.561808 -2.508036 NMA-30water-NPT-pos-1_09515 FINAL SINGLE POINT ENERGY -248.225133369611 Magnitude (Debye) : 3.67972 C -2.358166 -0.759921 -0.900078 H -2.363804 -1.818771 -0.723985 H -2.243860 -0.317221 0.079439 H -1.422914 -0.507691 -1.366695 C -3.572055 -0.094744 -1.594221 O -3.762380 1.083770 -1.858465 N -4.632208 -0.961398 -1.803716 H -4.524119 -1.870546 -1.356473 C -5.933637 -0.463701 -2.186269 H -6.248602 -1.020281 -3.070163 H -6.533557 -0.544626 -1.256653 H -6.010346 0.551347 -2.508776 NMA-30water-NPT-pos-1_09516 FINAL SINGLE POINT ENERGY -248.227881904489 Magnitude (Debye) : 3.72467 C -2.352515 -0.754828 -0.897008 H -2.367687 -1.808287 -0.732823 H -2.246215 -0.311525 0.097525 H -1.436103 -0.504244 -1.400472 C -3.569873 -0.099457 -1.599780 O -3.757399 1.086954 -1.860585 N -4.635188 -0.958060 -1.801023 H -4.509539 -1.863700 -1.365441 C -5.934628 -0.467684 -2.184802 H -6.278739 -0.996057 -3.068721 H -6.563971 -0.534204 -1.270886 H -5.986605 0.548405 -2.508048 NMA-30water-NPT-pos-1_09517 FINAL SINGLE POINT ENERGY -248.230648430955 Magnitude (Debye) : 3.79943 C -2.347352 -0.748506 -0.894020 H -2.376040 -1.805359 -0.744165 H -2.250869 -0.304521 0.115155 H -1.446389 -0.500245 -1.439086 C -3.569299 -0.106107 -1.604894 O -3.751633 1.090681 -1.862702 N -4.636353 -0.954147 -1.798197 H -4.501652 -1.857419 -1.376332 C -5.936124 -0.472212 -2.182843 H -6.312491 -0.978007 -3.064659 H -6.595097 -0.525843 -1.292509 H -5.955757 0.553640 -2.505602 NMA-30water-NPT-pos-1_09518 FINAL SINGLE POINT ENERGY -248.232373704903 Magnitude (Debye) : 3.89760 C -2.342688 -0.740943 -0.891117 H -2.388080 -1.809357 -0.757455 H -2.256994 -0.297662 0.127959 H -1.455005 -0.495962 -1.479548 C -3.570324 -0.114070 -1.609510 O -3.745029 1.094626 -1.864769 N -4.635828 -0.949694 -1.795303 H -4.500296 -1.854575 -1.387911 C -5.938138 -0.476840 -2.180541 H -6.348022 -0.966882 -3.058892 H -6.625299 -0.519449 -1.319738 H -5.918783 0.564625 -2.500658 NMA-30water-NPT-pos-1_09519 FINAL SINGLE POINT ENERGY -248.232110351064 Magnitude (Debye) : 4.01159 C -2.338499 -0.732399 -0.888444 H -2.402707 -1.816850 -0.772349 H -2.263621 -0.291900 0.133029 H -1.464002 -0.491959 -1.518253 C -3.572832 -0.122641 -1.613571 O -3.737537 1.098436 -1.866735 N -4.633841 -0.944834 -1.792380 H -4.504950 -1.857177 -1.399290 C -5.940589 -0.481049 -2.178212 H -6.382899 -0.962343 -3.051706 H -6.653552 -0.514774 -1.349643 H -5.877337 0.576973 -2.492314 NMA-30water-NPT-pos-1_09520 FINAL SINGLE POINT ENERGY -248.229751358335 Magnitude (Debye) : 4.13351 C -2.334803 -0.723317 -0.886287 H -2.418580 -1.823177 -0.788473 H -2.269732 -0.287461 0.129464 H -1.475191 -0.488762 -1.551755 C -3.576607 -0.131084 -1.617018 O -3.729137 1.101773 -1.868558 N -4.630717 -0.939871 -1.789426 H -4.514942 -1.865369 -1.410318 C -5.943329 -0.484364 -2.176241 H -6.414328 -0.963292 -3.043026 H -6.679401 -0.511461 -1.378654 H -5.833785 0.586105 -2.480053 NMA-30water-NPT-pos-1_09521 FINAL SINGLE POINT ENERGY -248.226030910620 Magnitude (Debye) : 4.25496 C -2.331710 -0.714199 -0.885047 H -2.434286 -1.824188 -0.805243 H -2.274354 -0.283777 0.118497 H -1.489423 -0.486607 -1.577464 C -3.581331 -0.138683 -1.619786 O -3.719849 1.104341 -1.870212 N -4.626867 -0.935273 -1.786407 H -4.529492 -1.877273 -1.421533 C -5.946177 -0.486445 -2.174959 H -6.439571 -0.968333 -3.032847 H -6.702667 -0.509083 -1.403275 H -5.790972 0.588681 -2.464057 NMA-30water-NPT-pos-1_09522 FINAL SINGLE POINT ENERGY -248.221972483732 Magnitude (Debye) : 4.36752 C -2.329418 -0.705509 -0.885181 H -2.448539 -1.817393 -0.821850 H -2.276650 -0.279571 0.103260 H -1.506278 -0.485334 -1.594105 C -3.586608 -0.144791 -1.621807 O -3.709741 1.105913 -1.871691 N -4.622785 -0.931600 -1.783284 H -4.547614 -1.889831 -1.433714 C -5.948971 -0.487117 -2.174555 H -6.456396 -0.976151 -3.021569 H -6.722979 -0.507202 -1.420831 H -5.751834 0.583368 -2.445267 NMA-30water-NPT-pos-1_09523 FINAL SINGLE POINT ENERGY -248.218585682434 Magnitude (Debye) : 4.46240 C -2.328192 -0.697603 -0.887107 H -2.460350 -1.802460 -0.837325 H -2.276000 -0.273151 0.088007 H -1.524039 -0.484369 -1.601947 C -3.591993 -0.148872 -1.623011 O -3.698924 1.106343 -1.873002 N -4.619006 -0.929383 -1.780049 H -4.568039 -1.900092 -1.447359 C -5.951602 -0.486383 -2.175021 H -6.463419 -0.985746 -3.010116 H -6.739410 -0.505429 -1.429968 H -5.718989 0.571101 -2.425274 NMA-30water-NPT-pos-1_09524 FINAL SINGLE POINT ENERGY -248.216516900372 Magnitude (Debye) : 4.52928 C -2.328329 -0.690658 -0.891073 H -2.469143 -1.781315 -0.850649 H -2.272073 -0.263026 0.076625 H -1.539878 -0.482784 -1.602784 C -3.597049 -0.150548 -1.623332 O -3.687541 1.105574 -1.874165 N -4.616052 -0.929013 -1.776740 H -4.589271 -1.906268 -1.462360 C -5.954025 -0.484409 -2.176164 H -6.460280 -0.996513 -2.999848 H -6.750480 -0.503479 -1.430720 H -5.694369 0.554964 -2.406126 NMA-30water-NPT-pos-1_09525 FINAL SINGLE POINT ENERGY -248.216068856516 Magnitude (Debye) : 4.55747 C -2.330098 -0.684615 -0.897030 H -2.474806 -1.757921 -0.860852 H -2.264889 -0.248651 0.070890 H -1.550362 -0.479462 -1.599541 C -3.601394 -0.149636 -1.622713 O -3.675756 1.103638 -1.875209 N -4.614361 -0.930658 -1.773437 H -4.609739 -1.908294 -1.477941 C -5.956235 -0.481494 -2.177658 H -6.447608 -1.008212 -2.992336 H -6.754554 -0.501225 -1.424203 H -5.678979 0.539684 -2.390053 NMA-30water-NPT-pos-1_09526 FINAL SINGLE POINT ENERGY -248.217478427900 Magnitude (Debye) : 4.53915 C -2.333660 -0.679169 -0.904632 H -2.477607 -1.737522 -0.867105 H -2.254850 -0.230857 0.069604 H -1.552434 -0.473389 -1.595326 C -3.604753 -0.146184 -1.621118 O -3.663730 1.100647 -1.876171 N -4.614211 -0.934215 -1.770246 H -4.627992 -1.907858 -1.492805 C -5.958215 -0.478007 -2.179133 H -6.426796 -1.020803 -2.989020 H -6.750372 -0.498714 -1.412135 H -5.672895 0.530511 -2.379103 NMA-30water-NPT-pos-1_09527 FINAL SINGLE POINT ENERGY -248.220950134078 Magnitude (Debye) : 4.47325 C -2.338966 -0.673893 -0.913389 H -2.477953 -1.725076 -0.868818 H -2.242709 -0.211562 0.069367 H -1.544740 -0.464080 -1.592158 C -3.606983 -0.140480 -1.618531 O -3.651614 1.096789 -1.877089 N -4.615694 -0.939325 -1.767280 H -4.642872 -1.907893 -1.505421 C -5.959885 -0.474274 -2.180259 H -6.399648 -1.034174 -2.990790 H -6.737490 -0.496165 -1.396384 H -5.675613 0.531477 -2.374732 NMA-30water-NPT-pos-1_09528 FINAL SINGLE POINT ENERGY -248.225980965462 Magnitude (Debye) : 4.36749 C -2.345725 -0.668445 -0.922878 H -2.476048 -1.723111 -0.865760 H -2.229467 -0.193047 0.066278 H -1.528579 -0.451890 -1.590140 C -3.608075 -0.133035 -1.614963 O -3.639546 1.092318 -1.878011 N -4.618720 -0.945455 -1.764637 H -4.653606 -1.911463 -1.514431 C -5.961078 -0.470472 -2.180845 H -6.368033 -1.047830 -2.997598 H -6.716514 -0.493925 -1.378623 H -5.686574 0.543618 -2.377469 NMA-30water-NPT-pos-1_09529 FINAL SINGLE POINT ENERGY -248.230802300153 Magnitude (Debye) : 4.23620 C -2.353443 -0.662757 -0.932819 H -2.471728 -1.730318 -0.858171 H -2.216222 -0.177250 0.057389 H -1.507648 -0.437975 -1.587796 C -3.608141 -0.124539 -1.610458 O -3.627657 1.087548 -1.879000 N -4.623062 -0.952046 -1.762375 H -4.659794 -1.920254 -1.519053 C -5.961554 -0.466588 -2.180884 H -6.333699 -1.060715 -3.008304 H -6.689110 -0.492412 -1.360107 H -5.705419 0.564365 -2.386824 NMA-30water-NPT-pos-1_09530 FINAL SINGLE POINT ENERGY -248.233553459745 Magnitude (Debye) : 4.09615 C -2.361535 -0.657059 -0.943044 H -2.464650 -1.742130 -0.846820 H -2.204011 -0.165338 0.041460 H -1.486728 -0.423897 -1.583254 C -3.607382 -0.115788 -1.605086 O -3.616071 1.082842 -1.880128 N -4.628407 -0.958638 -1.760506 H -4.661352 -1.933508 -1.519303 C -5.961066 -0.462493 -2.180535 H -6.298301 -1.071320 -3.020873 H -6.657799 -0.492049 -1.341603 H -5.731725 0.588627 -2.401470 NMA-30water-NPT-pos-1_09531 FINAL SINGLE POINT ENERGY -248.233577784957 Magnitude (Debye) : 3.96254 C -2.369424 -0.651758 -0.953430 H -2.454648 -1.752829 -0.832902 H -2.193676 -0.157522 0.019163 H -1.470222 -0.411165 -1.575332 C -3.606058 -0.107607 -1.598948 O -3.604911 1.078586 -1.881482 N -4.634384 -0.964917 -1.758997 H -4.658507 -1.948222 -1.515874 C -5.959427 -0.458056 -2.180058 H -6.263551 -1.078063 -3.032912 H -6.625568 -0.493203 -1.323510 H -5.764580 0.610720 -2.419594 NMA-30water-NPT-pos-1_09532 FINAL SINGLE POINT ENERGY -248.231600599118 Magnitude (Debye) : 3.84823 C -2.376619 -0.647306 -0.963867 H -2.441957 -1.757584 -0.817820 H -2.185761 -0.153030 -0.007046 H -1.461171 -0.400900 -1.564067 C -3.604465 -0.100750 -1.592176 O -3.594297 1.075150 -1.883145 N -4.640593 -0.970661 -1.757795 H -4.651837 -1.960503 -1.509771 C -5.956571 -0.453221 -2.179710 H -6.231325 -1.079763 -3.042314 H -6.595370 -0.496129 -1.306167 H -5.802378 0.626015 -2.439245 NMA-30water-NPT-pos-1_09533 FINAL SINGLE POINT ENERGY -248.228897168126 Magnitude (Debye) : 3.76430 C -2.382761 -0.644101 -0.974246 H -2.427217 -1.753616 -0.802944 H -2.180479 -0.150279 -0.033380 H -1.460771 -0.393665 -1.550788 C -3.602914 -0.095827 -1.584937 O -3.584345 1.072840 -1.885190 N -4.646622 -0.975664 -1.756850 H -4.642263 -1.967094 -1.501933 C -5.952577 -0.448038 -2.179659 H -6.203633 -1.076023 -3.047770 H -6.569667 -0.500932 -1.290222 H -5.842908 0.631860 -2.458622 NMA-30water-NPT-pos-1_09534 FINAL SINGLE POINT ENERGY -248.226227141677 Magnitude (Debye) : 3.71874 C -2.387647 -0.642419 -0.984426 H -2.411348 -1.740642 -0.789377 H -2.177776 -0.147283 -0.055632 H -1.468226 -0.389391 -1.537930 C -3.601715 -0.093220 -1.577439 O -3.575166 1.071845 -1.887659 N -4.652066 -0.979679 -1.756131 H -4.630947 -1.966418 -1.492967 C -5.947657 -0.442661 -2.179920 H -6.182483 -1.067421 -3.049040 H -6.550154 -0.507552 -1.276838 H -5.883618 0.627945 -2.476288 NMA-30water-NPT-pos-1_09535 FINAL SINGLE POINT ENERGY -248.223670770143 Magnitude (Debye) : 3.71479 C -2.391218 -0.642349 -0.994171 H -2.395383 -1.720919 -0.777757 H -2.177532 -0.142332 -0.070508 H -1.480879 -0.387385 -1.528679 C -3.601149 -0.093050 -1.569929 O -3.566853 1.072200 -1.890547 N -4.656543 -0.982393 -1.755630 H -4.619126 -1.958967 -1.483022 C -5.942102 -0.437338 -2.180347 H -6.169658 -1.055479 -3.046942 H -6.537735 -0.515776 -1.267565 H -5.921909 0.616304 -2.491333 NMA-30water-NPT-pos-1_09536 FINAL SINGLE POINT ENERGY -248.221044406127 Magnitude (Debye) : 3.75164 C -2.393519 -0.643731 -1.003119 H -2.380277 -1.698986 -0.768106 H -2.179762 -0.134684 -0.076888 H -1.494802 -0.386454 -1.526411 C -3.601444 -0.095170 -1.562688 O -3.559471 1.073776 -1.893791 N -4.659717 -0.983448 -1.755360 H -4.607933 -1.947103 -1.471786 C -5.936227 -0.432395 -2.180676 H -6.166491 -1.042387 -3.043064 H -6.532654 -0.525271 -1.263956 H -5.955447 0.600971 -2.503447 NMA-30water-NPT-pos-1_09537 FINAL SINGLE POINT ENERGY -248.218795053403 Magnitude (Debye) : 3.82463 C -2.394623 -0.646179 -1.010825 H -2.366742 -1.680817 -0.759854 H -2.184632 -0.124853 -0.076213 H -1.506058 -0.385271 -1.533861 C -3.602758 -0.099202 -1.556016 O -3.553066 1.076301 -1.897283 N -4.661337 -0.982501 -1.755356 H -4.598307 -1.934225 -1.458660 C -5.930327 -0.428202 -2.180613 H -6.173635 -1.030485 -3.039183 H -6.534703 -0.535631 -1.267106 H -5.982411 0.587108 -2.512840 NMA-30water-NPT-pos-1_09538 FINAL SINGLE POINT ENERGY -248.218087123931 Magnitude (Debye) : 3.92527 C -2.394532 -0.649190 -1.016878 H -2.355146 -1.672023 -0.752178 H -2.192232 -0.114313 -0.071736 H -1.512408 -0.382935 -1.552152 C -3.605159 -0.104602 -1.550214 O -3.547665 1.079411 -1.900880 N -4.661257 -0.979334 -1.755655 H -4.590986 -1.923341 -1.443137 C -5.924679 -0.425095 -2.179960 H -6.190842 -1.021553 -3.036508 H -6.543370 -0.546412 -1.277320 H -6.001587 0.579457 -2.519900 NMA-30water-NPT-pos-1_09539 FINAL SINGLE POINT ENERGY -248.219335087499 Magnitude (Debye) : 4.04288 C -2.393121 -0.652358 -1.021018 H -2.345571 -1.675454 -0.744663 H -2.202307 -0.104887 -0.067199 H -1.514432 -0.379451 -1.580193 C -3.608599 -0.110743 -1.545552 O -3.543283 1.082704 -1.904427 N -4.659451 -0.973956 -1.756260 H -4.586586 -1.915606 -1.425266 C -5.919545 -0.423278 -2.178717 H -6.216791 -1.016231 -3.035084 H -6.557926 -0.557145 -1.293979 H -6.012241 0.580545 -2.524666 NMA-30water-NPT-pos-1_09540 FINAL SINGLE POINT ENERGY -248.221370498989 Magnitude (Debye) : 4.16642 C -2.390177 -0.655530 -1.023165 H -2.337976 -1.689767 -0.737830 H -2.214115 -0.098178 -0.065691 H -1.515105 -0.375749 -1.614922 C -3.612899 -0.116979 -1.542245 O -3.539923 1.085792 -1.907771 N -4.656012 -0.966644 -1.757132 H -4.585628 -1.909824 -1.405890 C -5.915199 -0.422751 -2.177107 H -6.249072 -1.013874 -3.033765 H -6.577450 -0.567347 -1.315622 H -6.013919 0.589714 -2.526494 NMA-30water-NPT-pos-1_09541 FINAL SINGLE POINT ENERGY -248.222700174078 Magnitude (Debye) : 4.28593 C -2.385536 -0.658806 -1.023407 H -2.332307 -1.710244 -0.733021 H -2.226465 -0.095198 -0.068962 H -1.518214 -0.373236 -1.652265 C -3.617745 -0.122704 -1.540429 O -3.537587 1.088339 -1.910780 N -4.651166 -0.957873 -1.758202 H -4.588452 -1.903291 -1.386447 C -5.911921 -0.423338 -2.175500 H -6.284450 -1.012965 -3.030828 H -6.600815 -0.576519 -1.340206 H -6.006424 0.603688 -2.524225 NMA-30water-NPT-pos-1_09542 FINAL SINGLE POINT ENERGY -248.222957872188 Magnitude (Debye) : 4.39481 C -2.379194 -0.662418 -1.021993 H -2.328497 -1.731089 -0.731766 H -2.237838 -0.096134 -0.077107 H -1.526812 -0.373274 -1.688207 C -3.622701 -0.127376 -1.540149 O -3.536278 1.090094 -1.913351 N -4.645288 -0.948210 -1.759409 H -4.595066 -1.893263 -1.368467 C -5.909980 -0.424758 -2.174279 H -6.319364 -1.011776 -3.024843 H -6.626644 -0.584149 -1.365474 H -5.989990 0.618159 -2.516719 NMA-30water-NPT-pos-1_09543 FINAL SINGLE POINT ENERGY -248.222672020478 Magnitude (Debye) : 4.48794 C -2.371361 -0.666609 -1.019316 H -2.326413 -1.747444 -0.735189 H -2.246547 -0.100261 -0.088549 H -1.542387 -0.376809 -1.719563 C -3.627245 -0.130543 -1.541361 O -3.536007 1.090899 -1.915415 N -4.638878 -0.938214 -1.760731 H -4.605063 -1.878163 -1.353082 C -5.909590 -0.426717 -2.173716 H -6.350484 -1.008958 -3.015334 H -6.653260 -0.589717 -1.389301 H -5.965446 0.629312 -2.503358 NMA-30water-NPT-pos-1_09544 FINAL SINGLE POINT ENERGY -248.222435550401 Magnitude (Debye) : 4.55996 C -2.362439 -0.671563 -1.015866 H -2.325845 -1.756452 -0.743699 H -2.250929 -0.106034 -0.100345 H -1.564618 -0.384202 -1.744411 C -3.630808 -0.131856 -1.543936 O -3.536773 1.090693 -1.916933 N -4.632521 -0.928361 -1.762195 H -4.617655 -1.858161 -1.340722 C -5.910870 -0.428947 -2.173909 H -6.375186 -1.003887 -3.003071 H -6.678727 -0.592715 -1.409908 H -5.934251 0.634770 -2.484304 NMA-30water-NPT-pos-1_09545 FINAL SINGLE POINT ENERGY -248.222297534879 Magnitude (Debye) : 4.60429 C -2.352959 -0.677352 -1.012142 H -2.326534 -1.757619 -0.756925 H -2.249545 -0.111507 -0.108982 H -1.591460 -0.395171 -1.762324 C -3.632835 -0.131085 -1.547672 O -3.538554 1.089505 -1.917895 N -4.626809 -0.919019 -1.763875 H -4.631783 -1.835181 -1.331014 C -5.913805 -0.431231 -2.174769 H -6.391859 -0.996775 -2.990043 H -6.701033 -0.592716 -1.425924 H -5.898384 0.633982 -2.460525 NMA-30water-NPT-pos-1_09546 FINAL SINGLE POINT ENERGY -248.222044269789 Magnitude (Debye) : 4.61303 C -2.343517 -0.683882 -1.008528 H -2.328237 -1.752855 -0.773773 H -2.241389 -0.115098 -0.111672 H -1.619435 -0.408824 -1.774442 C -3.632863 -0.128148 -1.552316 O -3.541296 1.087446 -1.918318 N -4.622266 -0.910438 -1.765867 H -4.646283 -1.812405 -1.322913 C -5.918240 -0.433399 -2.176049 H -6.400058 -0.988594 -2.979176 H -6.718372 -0.589470 -1.436371 H -5.860149 0.628209 -2.433663 NMA-30water-NPT-pos-1_09547 FINAL SINGLE POINT ENERGY -248.221676343172 Magnitude (Debye) : 4.57981 C -2.334700 -0.690842 -1.005185 H -2.330812 -1.746191 -0.792580 H -2.226027 -0.116426 -0.107627 H -1.644196 -0.423800 -1.783227 C -3.630591 -0.123145 -1.557588 O -3.544919 1.084712 -1.918250 N -4.619283 -0.902787 -1.768262 H -4.660025 -1.793246 -1.315130 C -5.923904 -0.435321 -2.177407 H -6.400419 -0.980799 -2.973818 H -6.729447 -0.582995 -1.440649 H -5.821953 0.620108 -2.405777 NMA-30water-NPT-pos-1_09548 FINAL SINGLE POINT ENERGY -248.221742600337 Magnitude (Debye) : 4.50186 C -2.326998 -0.697722 -1.002057 H -2.334269 -1.742855 -0.811426 H -2.203636 -0.116622 -0.098470 H -1.661494 -0.438625 -1.791657 C -3.625930 -0.116387 -1.563198 O -3.549319 1.081581 -1.917776 N -4.618074 -0.896211 -1.771095 H -4.671980 -1.780011 -1.306749 C -5.930457 -0.436885 -2.178500 H -6.394266 -0.974810 -2.976882 H -6.733649 -0.573638 -1.438574 H -5.786105 0.612891 -2.379004 NMA-30water-NPT-pos-1_09549 FINAL SINGLE POINT ENERGY -248.223046301454 Magnitude (Debye) : 4.38220 C -2.320698 -0.703968 -0.999000 H -2.338770 -1.747384 -0.828628 H -2.174936 -0.117875 -0.087437 H -1.668438 -0.452242 -1.801843 C -3.619006 -0.108410 -1.568857 O -3.554371 1.078413 -1.917011 N -4.618649 -0.890881 -1.774308 H -4.681212 -1.772935 -1.297773 C -5.937535 -0.437980 -2.179080 H -6.382964 -0.971320 -2.989777 H -6.731101 -0.562081 -1.430402 H -5.754728 0.609183 -2.355219 NMA-30water-NPT-pos-1_09550 FINAL SINGLE POINT ENERGY -248.225475029930 Magnitude (Debye) : 4.23143 C -2.315838 -0.709201 -0.995958 H -2.344513 -1.761321 -0.843194 H -2.141067 -0.122563 -0.078037 H -1.664437 -0.464447 -1.813769 C -3.610133 -0.099947 -1.574284 O -3.559939 1.075639 -1.916085 N -4.620838 -0.886976 -1.777761 H -4.686900 -1.770288 -1.289158 C -5.944796 -0.438485 -2.179084 H -6.367391 -0.969780 -3.011561 H -6.722595 -0.549280 -1.416823 H -5.729786 0.610113 -2.335824 NMA-30water-NPT-pos-1_09551 FINAL SINGLE POINT ENERGY -248.227904486730 Magnitude (Debye) : 4.06727 C -2.312241 -0.713365 -0.993049 H -2.351594 -1.782188 -0.854928 H -2.103429 -0.132505 -0.072943 H -1.651181 -0.475883 -1.825201 C -3.599768 -0.091862 -1.579229 O -3.565888 1.073735 -1.915143 N -4.624333 -0.884627 -1.781274 H -4.688466 -1.769438 -1.282342 C -5.951939 -0.438274 -2.178632 H -6.347937 -0.968468 -3.038948 H -6.709427 -0.536350 -1.398901 H -5.713090 0.615124 -2.321708 NMA-30water-NPT-pos-1_09552 FINAL SINGLE POINT ENERGY -248.229455300361 Magnitude (Debye) : 3.91041 C -2.309616 -0.716697 -0.990544 H -2.359944 -1.804729 -0.864123 H -2.063514 -0.148541 -0.073427 H -1.631733 -0.487609 -1.832823 C -3.588454 -0.085030 -1.583485 O -3.572102 1.073162 -1.914319 N -4.628738 -0.883848 -1.784686 H -4.685716 -1.768116 -1.278598 C -5.958698 -0.437230 -2.177961 H -6.324964 -0.965163 -3.067270 H -6.693171 -0.524431 -1.378002 H -5.706143 0.622545 -2.313311 NMA-30water-NPT-pos-1_09553 FINAL SINGLE POINT ENERGY -248.230308474912 Magnitude (Debye) : 3.78070 C -2.307661 -0.719580 -0.988783 H -2.369376 -1.823284 -0.871188 H -2.022739 -0.170428 -0.079226 H -1.609432 -0.500604 -1.833679 C -3.576758 -0.080199 -1.586913 O -3.578483 1.074293 -1.913718 N -4.633611 -0.884505 -1.787890 H -4.678901 -1.765273 -1.278548 C -5.964830 -0.435255 -2.177301 H -6.299288 -0.957972 -3.091841 H -6.675401 -0.514563 -1.355726 H -5.709867 0.630438 -2.310674 NMA-30water-NPT-pos-1_09554 FINAL SINGLE POINT ENERGY -248.231098412761 Magnitude (Debye) : 3.69246 C -2.306117 -0.722399 -0.988098 H -2.379688 -1.833651 -0.876442 H -1.982316 -0.196953 -0.088713 H -1.587108 -0.515468 -1.826129 C -3.565222 -0.077860 -1.589458 O -3.584941 1.077329 -1.913388 N -4.638484 -0.886314 -1.790845 H -4.668673 -1.761392 -1.281982 C -5.970110 -0.432285 -2.176776 H -6.272370 -0.945939 -3.109095 H -6.657490 -0.507609 -1.333840 H -5.724360 0.637287 -2.313478 NMA-30water-NPT-pos-1_09555 FINAL SINGLE POINT ENERGY -248.231978093899 Magnitude (Debye) : 3.65278 C -2.304794 -0.725457 -0.988743 H -2.390755 -1.833983 -0.880062 H -1.943215 -0.226254 -0.099342 H -1.566660 -0.532338 -1.810224 C -3.554345 -0.078160 -1.591160 O -3.591386 1.082245 -1.913310 N -4.642898 -0.888879 -1.793568 H -4.655980 -1.758269 -1.287964 C -5.974341 -0.428292 -2.176359 H -6.246241 -0.929328 -3.117324 H -6.640534 -0.504217 -1.314153 H -5.748816 0.642411 -2.321084 NMA-30water-NPT-pos-1_09556 FINAL SINGLE POINT ENERGY -248.232356016980 Magnitude (Debye) : 3.66152 C -2.303584 -0.728906 -0.990835 H -2.402603 -1.825050 -0.882088 H -1.906296 -0.256293 -0.108390 H -1.548865 -0.550923 -1.787716 C -3.544578 -0.080887 -1.592152 O -3.597727 1.088792 -1.913401 N -4.646433 -0.891758 -1.796107 H -4.641916 -1.758262 -1.295266 C -5.977376 -0.423289 -2.175867 H -6.223290 -0.909663 -3.117012 H -6.625416 -0.504807 -1.298313 H -5.781621 0.646084 -2.332579 NMA-30water-NPT-pos-1_09557 FINAL SINGLE POINT ENERGY -248.231430007528 Magnitude (Debye) : 3.71282 C -2.302435 -0.732711 -0.994310 H -2.415460 -1.810148 -0.882417 H -1.872586 -0.285365 -0.113807 H -1.533346 -0.570598 -1.761796 C -3.536316 -0.085541 -1.592641 O -3.603874 1.096544 -1.913538 N -4.648730 -0.894556 -1.798498 H -4.627609 -1.763151 -1.303006 C -5.979119 -0.417321 -2.175001 H -6.205979 -0.889558 -3.110757 H -6.612893 -0.509566 -1.287554 H -5.820578 0.649395 -2.346829 NMA-30water-NPT-pos-1_09558 FINAL SINGLE POINT ENERGY -248.228932934208 Magnitude (Debye) : 3.79671 C -2.301316 -0.736652 -0.998909 H -2.429755 -1.794546 -0.880819 H -1.843531 -0.312388 -0.114826 H -1.518769 -0.590545 -1.736552 C -3.529889 -0.091438 -1.592872 O -3.609727 1.104976 -1.913574 N -4.649498 -0.896995 -1.800728 H -4.614158 -1.773134 -1.311187 C -5.979514 -0.410462 -2.173416 H -6.196495 -0.872230 -3.102537 H -6.603660 -0.518456 -1.282489 H -5.863201 0.653799 -2.362527 NMA-30water-NPT-pos-1_09559 FINAL SINGLE POINT ENERGY -248.225830166830 Magnitude (Debye) : 3.90081 C -2.300186 -0.740414 -1.004250 H -2.446010 -1.784083 -0.877022 H -1.820981 -0.336867 -0.112004 H -1.503449 -0.609966 -1.716075 C -3.525542 -0.097833 -1.593090 O -3.615193 1.113545 -1.913363 N -4.648526 -0.898944 -1.802733 H -4.602616 -1.786636 -1.320719 C -5.978551 -0.402815 -2.170856 H -6.196320 -0.860639 -3.096181 H -6.598358 -0.531243 -1.283006 H -5.907018 0.660439 -2.378235 NMA-30water-NPT-pos-1_09560 FINAL SINGLE POINT ENERGY -248.223485325472 Magnitude (Debye) : 4.01264 C -2.298976 -0.743773 -1.009945 H -2.464535 -1.782894 -0.870954 H -1.806844 -0.358640 -0.106754 H -1.486342 -0.628299 -1.703369 C -3.523424 -0.104015 -1.593519 O -3.620189 1.121748 -1.912775 N -4.645701 -0.900364 -1.804439 H -4.593917 -1.801054 -1.332918 C -5.976288 -0.394527 -2.167299 H -6.205805 -0.856451 -3.093457 H -6.597515 -0.547522 -1.288331 H -5.949778 0.669511 -2.392445 NMA-30water-NPT-pos-1_09561 FINAL SINGLE POINT ENERGY -248.222321741547 Magnitude (Debye) : 4.12118 C -2.297591 -0.746765 -1.015704 H -2.485024 -1.791370 -0.863053 H -1.802626 -0.377607 -0.100716 H -1.467956 -0.645333 -1.699530 C -3.523580 -0.109371 -1.594337 O -3.624659 1.129160 -1.911710 N -4.641034 -0.901241 -1.805805 H -4.588750 -1.813880 -1.348847 C -5.972873 -0.385807 -2.163013 H -6.223926 -0.859431 -3.093055 H -6.601387 -0.566741 -1.297278 H -5.989517 0.680039 -2.403660 NMA-30water-NPT-pos-1_09562 FINAL SINGLE POINT ENERGY -248.221687465482 Magnitude (Debye) : 4.21954 C -2.295944 -0.749701 -1.021373 H -2.506381 -1.806093 -0.854370 H -1.809058 -0.393564 -0.095266 H -1.450496 -0.661137 -1.703700 C -3.525933 -0.113425 -1.595666 O -3.628566 1.135455 -1.910091 N -4.634657 -0.901534 -1.806856 H -4.587423 -1.823566 -1.368873 C -5.968550 -0.376921 -2.158448 H -6.248408 -0.867715 -3.091369 H -6.609726 -0.588163 -1.308617 H -6.024531 0.690245 -2.410531 NMA-30water-NPT-pos-1_09563 FINAL SINGLE POINT ENERGY -248.221067693726 Magnitude (Debye) : 4.30591 C -2.294007 -0.753023 -1.026929 H -2.526965 -1.821781 -0.846350 H -1.825920 -0.406137 -0.091202 H -1.437092 -0.675864 -1.713737 C -3.530276 -0.115844 -1.597561 O -3.631888 1.140400 -1.907864 N -4.626824 -0.901149 -1.807678 H -4.589805 -1.829926 -1.392558 C -5.963626 -0.368178 -2.154037 H -6.276195 -0.878680 -3.084378 H -6.621573 -0.610813 -1.321395 H -6.053377 0.698282 -2.412030 NMA-30water-NPT-pos-1_09564 FINAL SINGLE POINT ENERGY -248.220618320667 Magnitude (Debye) : 4.38273 C -2.291857 -0.757127 -1.032449 H -2.545070 -1.833548 -0.840449 H -1.852053 -0.414785 -0.088617 H -1.430668 -0.689591 -1.727110 C -3.536276 -0.116427 -1.600013 O -3.634610 1.143856 -1.904997 N -4.617890 -0.899952 -1.808405 H -4.595360 -1.834065 -1.418836 C -5.958438 -0.359913 -2.150049 H -6.304041 -0.889806 -3.069301 H -6.635248 -0.633441 -1.335021 H -6.074936 0.702954 -2.407606 NMA-30water-NPT-pos-1_09565 FINAL SINGLE POINT ENERGY -248.220549869296 Magnitude (Debye) : 4.45401 C -2.289701 -0.762262 -1.038066 H -2.559337 -1.838273 -0.837822 H -1.885554 -0.418869 -0.086975 H -1.433048 -0.702253 -1.741598 C -3.543495 -0.115095 -1.602960 O -3.636727 1.145775 -1.901482 N -4.608302 -0.897821 -1.809199 H -4.603256 -1.837829 -1.446395 C -5.953308 -0.352480 -2.146548 H -6.329041 -0.899230 -3.045434 H -6.648602 -0.654579 -1.349051 H -6.088519 0.704186 -2.397274 NMA-30water-NPT-pos-1_09566 FINAL SINGLE POINT ENERGY -248.220730060084 Magnitude (Debye) : 4.52133 C -2.287853 -0.768480 -1.043919 H -2.569008 -1.835094 -0.839140 H -1.924107 -0.417809 -0.085439 H -1.444486 -0.713633 -1.755724 C -3.551415 -0.111878 -1.606297 O -3.638245 1.146199 -1.897341 N -4.598573 -0.894710 -1.810212 H -4.612488 -1.842872 -1.474106 C -5.948498 -0.346230 -2.143419 H -6.349031 -0.906019 -3.014328 H -6.659445 -0.672704 -1.362826 H -6.093929 0.703139 -2.381607 NMA-30water-NPT-pos-1_09567 FINAL SINGLE POINT ENERGY -248.220526564849 Magnitude (Debye) : 4.58053 C -2.286697 -0.775616 -1.050082 H -2.574064 -1.825479 -0.844493 H -1.965377 -0.411305 -0.083451 H -1.463546 -0.723372 -1.768993 C -3.559469 -0.106902 -1.609889 O -3.639177 1.145267 -1.892617 N -4.589254 -0.890719 -1.811564 H -4.621944 -1.849708 -1.501329 C -5.944160 -0.341464 -2.140413 H -6.362859 -0.910249 -2.979569 H -6.665982 -0.686456 -1.375178 H -6.091450 0.701941 -2.361615 NMA-30water-NPT-pos-1_09568 FINAL SINGLE POINT ENERGY -248.219322350066 Magnitude (Debye) : 4.62130 C -2.286630 -0.783285 -1.056515 H -2.575274 -1.813059 -0.853350 H -2.007299 -0.399582 -0.081301 H -1.487292 -0.730976 -1.781954 C -3.567080 -0.100399 -1.613580 O -3.639546 1.143208 -1.887370 N -4.580901 -0.886105 -1.813337 H -4.630440 -1.857343 -1.527900 C -5.940313 -0.338377 -2.137218 H -6.370486 -0.912907 -2.946225 H -6.667140 -0.694848 -1.384361 H -6.081736 0.703017 -2.338531 NMA-30water-NPT-pos-1_09569 FINAL SINGLE POINT ENERGY -248.217407486064 Magnitude (Debye) : 4.63065 C -2.288013 -0.790915 -1.063062 H -2.574081 -1.803052 -0.864634 H -2.048156 -0.383520 -0.080306 H -1.511880 -0.735850 -1.795962 C -3.573718 -0.092715 -1.617209 O -3.639390 1.140349 -1.881679 N -4.574042 -0.881226 -1.815588 H -4.636765 -1.863775 -1.553853 C -5.936871 -0.336992 -2.133531 H -6.372807 -0.915500 -2.919845 H -6.662714 -0.697421 -1.388245 H -6.065635 0.708105 -2.313583 NMA-30water-NPT-pos-1_09570 FINAL SINGLE POINT ENERGY -248.216156956787 Magnitude (Debye) : 4.59898 C -2.291127 -0.797875 -1.069520 H -2.572188 -1.800864 -0.877021 H -2.086480 -0.364579 -0.082418 H -1.533585 -0.737405 -1.812477 C -3.578945 -0.084328 -1.620626 O -3.638763 1.137103 -1.875632 N -4.569124 -0.876443 -1.818368 H -4.639800 -1.866989 -1.579106 C -5.933706 -0.337155 -2.129157 H -6.371083 -0.919263 -2.904977 H -6.653280 -0.694278 -1.384741 H -6.044041 0.717358 -2.287832 NMA-30water-NPT-pos-1_09571 FINAL SINGLE POINT ENERGY -248.216895203867 Magnitude (Debye) : 4.52566 C -2.296130 -0.803667 -1.075744 H -2.570823 -1.809836 -0.889448 H -2.120928 -0.344538 -0.089469 H -1.550021 -0.735228 -1.832022 C -3.582465 -0.075856 -1.623699 O -3.637724 1.133946 -1.869321 N -4.566466 -0.872019 -1.821722 H -4.638647 -1.865903 -1.603308 C -5.930722 -0.338599 -2.124075 H -6.366179 -0.924221 -2.903627 H -6.639906 -0.686004 -1.372347 H -6.017863 0.729084 -2.262189 NMA-30water-NPT-pos-1_09572 FINAL SINGLE POINT ENERGY -248.219377260150 Magnitude (Debye) : 4.42138 C -2.303048 -0.808110 -1.081739 H -2.570135 -1.829322 -0.901536 H -2.150232 -0.325148 -0.102463 H -1.560878 -0.729262 -1.853424 C -3.584140 -0.068033 -1.626328 O -3.636318 1.131388 -1.862832 N -4.566208 -0.868057 -1.825682 H -4.632737 -1.860895 -1.625880 C -5.927898 -0.341047 -2.118442 H -6.358146 -0.928767 -2.914524 H -6.623734 -0.673472 -1.350680 H -5.988113 0.740354 -2.237515 NMA-30water-NPT-pos-1_09573 FINAL SINGLE POINT ENERGY -248.222227822884 Magnitude (Debye) : 4.30583 C -2.311782 -0.811353 -1.087671 H -2.569269 -1.854812 -0.913569 H -2.173234 -0.307817 -0.121156 H -1.567656 -0.719867 -1.873984 C -3.583994 -0.061633 -1.628459 O -3.634567 1.129913 -1.856233 N -4.568297 -0.864504 -1.830256 H -4.621873 -1.853802 -1.646143 C -5.925277 -0.344279 -2.112500 H -6.346512 -0.930193 -2.933730 H -6.605605 -0.657624 -1.320790 H -5.955979 0.748079 -2.214706 NMA-30water-NPT-pos-1_09574 FINAL SINGLE POINT ENERGY -248.224581527594 Magnitude (Debye) : 4.20270 C -2.322136 -0.813740 -1.093833 H -2.567042 -1.880038 -0.926091 H -2.188947 -0.293387 -0.143990 H -1.572677 -0.707740 -1.890468 C -3.582204 -0.057360 -1.630092 O -3.632470 1.129921 -1.849574 N -4.572510 -0.861199 -1.835423 H -4.606211 -1.847359 -1.663511 C -5.922939 -0.348131 -2.106469 H -6.330966 -0.925782 -2.956141 H -6.585926 -0.639334 -1.285132 H -5.922830 0.749988 -2.194675 NMA-30water-NPT-pos-1_09575 FINAL SINGLE POINT ENERGY -248.226548453671 Magnitude (Debye) : 4.13189 C -2.333852 -0.815633 -1.100555 H -2.562590 -1.899307 -0.939505 H -2.196641 -0.282093 -0.168377 H -1.578063 -0.693744 -1.900219 C -3.579081 -0.055715 -1.631294 O -3.630005 1.131660 -1.842879 N -4.578485 -0.857986 -1.841120 H -4.586201 -1.844037 -1.677686 C -5.920961 -0.352472 -2.100464 H -6.311903 -0.913727 -2.976984 H -6.564816 -0.619408 -1.247141 H -5.890114 0.745219 -2.178283 NMA-30water-NPT-pos-1_09576 FINAL SINGLE POINT ENERGY -248.228470301342 Magnitude (Debye) : 4.10358 C -2.346628 -0.817305 -1.108112 H -2.555661 -1.908917 -0.953898 H -2.195927 -0.273739 -0.191320 H -1.585091 -0.678736 -1.901902 C -3.575034 -0.056894 -1.632189 O -3.627136 1.135178 -1.836143 N -4.585748 -0.854831 -1.847237 H -4.562556 -1.844738 -1.688819 C -5.919394 -0.357175 -2.094483 H -6.290620 -0.893595 -2.992850 H -6.542427 -0.598664 -1.210562 H -5.859201 0.734529 -2.166236 NMA-30water-NPT-pos-1_09577 FINAL SINGLE POINT ENERGY -248.229978277295 Magnitude (Debye) : 4.11671 C -2.360140 -0.818870 -1.116627 H -2.546639 -1.907730 -0.969007 H -2.186888 -0.268102 -0.210294 H -1.593905 -0.663436 -1.895802 C -3.570547 -0.060742 -1.632954 O -3.623816 1.140308 -1.829331 N -4.593739 -0.851876 -1.853623 H -4.536340 -1.848195 -1.697517 C -5.918246 -0.362095 -2.088429 H -6.269252 -0.866406 -3.002240 H -6.519265 -0.578016 -1.178726 H -5.831247 0.720158 -2.159004 NMA-30water-NPT-pos-1_09578 FINAL SINGLE POINT ENERGY -248.230105950245 Magnitude (Debye) : 4.16086 C -2.374041 -0.820251 -1.126013 H -2.536434 -1.897336 -0.984268 H -2.170236 -0.265382 -0.224058 H -1.603502 -0.648327 -1.883766 C -3.566152 -0.066780 -1.633796 O -3.620014 1.146701 -1.822393 N -4.601841 -0.849406 -1.860109 H -4.509058 -1.851637 -1.704679 C -5.917503 -0.367045 -2.082145 H -6.250566 -0.834459 -3.005730 H -6.496375 -0.558476 -1.153983 H -5.807114 0.705346 -2.156764 NMA-30water-NPT-pos-1_09579 FINAL SINGLE POINT ENERGY -248.228073064198 Magnitude (Debye) : 4.22268 C -2.387953 -0.821179 -1.135974 H -2.526308 -1.881914 -0.998884 H -2.147433 -0.266393 -0.232965 H -1.611963 -0.633613 -1.868834 C -3.562403 -0.074286 -1.634934 O -3.615717 1.153884 -1.815276 N -4.609434 -0.847739 -1.866534 H -4.482593 -1.852217 -1.711244 C -5.917138 -0.371777 -2.075476 H -6.237609 -0.800911 -3.005672 H -6.475363 -0.541097 -1.137347 H -5.787369 0.693476 -2.159362 NMA-30water-NPT-pos-1_09580 FINAL SINGLE POINT ENERGY -248.224270868991 Magnitude (Debye) : 4.28923 C -2.401447 -0.821265 -1.146085 H -2.517603 -1.867490 -1.011975 H -2.120656 -0.272312 -0.238584 H -1.617027 -0.619293 -1.854512 C -3.559839 -0.082396 -1.636572 O -3.610940 1.161334 -1.807933 N -4.615946 -0.847124 -1.872768 H -4.458925 -1.848321 -1.717955 C -5.917115 -0.375968 -2.068340 H -6.233168 -0.769082 -3.005237 H -6.458251 -0.526863 -1.128377 H -5.772381 0.687009 -2.166288 NMA-30water-NPT-pos-1_09581 FINAL SINGLE POINT ENERGY -248.220246272266 Magnitude (Debye) : 4.35092 C -2.414022 -0.820161 -1.155912 H -2.511387 -1.860068 -1.022869 H -2.092528 -0.284175 -0.242900 H -1.617003 -0.605363 -1.843795 C -3.558926 -0.090212 -1.638877 O -3.605708 1.168536 -1.800329 N -4.620918 -0.847669 -1.878730 H -4.439779 -1.840258 -1.725225 C -5.917391 -0.379246 -2.060832 H -6.239112 -0.741625 -3.006826 H -6.447218 -0.516572 -1.125308 H -5.762436 0.686645 -2.176659 NMA-30water-NPT-pos-1_09582 FINAL SINGLE POINT ENERGY -248.217330612984 Magnitude (Debye) : 4.40169 C -2.425097 -0.817789 -1.165114 H -2.508170 -1.862907 -1.031475 H -2.065721 -0.302424 -0.247561 H -1.611664 -0.592096 -1.838339 C -3.560011 -0.096884 -1.641960 O -3.600050 1.175030 -1.792443 N -4.624051 -0.849317 -1.884389 H -4.426308 -1.830331 -1.733097 C -5.917935 -0.381248 -2.053298 H -6.255848 -0.719968 -3.010587 H -6.444215 -0.510740 -1.125546 H -5.757808 0.691200 -2.189250 NMA-30water-NPT-pos-1_09583 FINAL SINGLE POINT ENERGY -248.215753552177 Magnitude (Debye) : 4.43885 C -2.434059 -0.814461 -1.173493 H -2.507895 -1.874770 -1.038501 H -2.042555 -0.326692 -0.253408 H -1.602548 -0.580177 -1.838247 C -3.563282 -0.101686 -1.645870 O -3.594006 1.180440 -1.784270 N -4.625257 -0.851865 -1.889766 H -4.418952 -1.822267 -1.741315 C -5.918760 -0.381682 -2.046271 H -6.282202 -0.704382 -3.014159 H -6.450462 -0.509527 -1.126551 H -5.758711 0.698242 -2.202597 NMA-30water-NPT-pos-1_09584 FINAL SINGLE POINT ENERGY -248.215338977365 Magnitude (Debye) : 4.46315 C -2.440354 -0.810791 -1.180998 H -2.510181 -1.890811 -1.045274 H -2.024700 -0.355815 -0.260298 H -1.592422 -0.570569 -1.842526 C -3.568734 -0.104072 -1.650574 O -3.587621 1.184495 -1.775824 N -4.624655 -0.855044 -1.894918 H -4.417555 -1.819973 -1.749500 C -5.919961 -0.380377 -2.040287 H -6.315794 -0.694493 -3.013835 H -6.465908 -0.512695 -1.126880 H -5.765171 0.705071 -2.215169 NMA-30water-NPT-pos-1_09585 FINAL SINGLE POINT ENERGY -248.216203116273 Magnitude (Debye) : 4.47821 C -2.443599 -0.807465 -1.187710 H -2.514562 -1.905175 -1.053299 H -2.012997 -0.387989 -0.267140 H -1.584283 -0.564211 -1.849795 C -3.576148 -0.103716 -1.655957 O -3.580956 1.187033 -1.767136 N -4.622537 -0.858634 -1.899919 H -4.421708 -1.825823 -1.757386 C -5.921712 -0.377309 -2.035690 H -6.353657 -0.689781 -3.006179 H -6.488919 -0.519607 -1.126790 H -5.776914 0.709577 -2.225556 NMA-30water-NPT-pos-1_09586 FINAL SINGLE POINT ENERGY -248.218348313093 Magnitude (Debye) : 4.48847 C -2.443662 -0.805040 -1.193823 H -2.520605 -1.913220 -1.063870 H -2.007445 -0.421038 -0.272111 H -1.580479 -0.561749 -1.858841 C -3.585096 -0.100532 -1.661816 O -3.574086 1.188003 -1.758256 N -4.619303 -0.862555 -1.904833 H -4.431080 -1.839320 -1.765010 C -5.924236 -0.372614 -2.032558 H -6.392827 -0.689850 -2.989179 H -6.516484 -0.529281 -1.127911 H -5.793321 0.710800 -2.232665 NMA-30water-NPT-pos-1_09587 FINAL SINGLE POINT ENERGY -248.221215616198 Magnitude (Debye) : 4.49623 C -2.440695 -0.803854 -1.199595 H -2.527945 -1.912581 -1.077872 H -2.007377 -0.452742 -0.273113 H -1.582168 -0.563387 -1.868897 C -3.594989 -0.094674 -1.667883 O -3.567117 1.187466 -1.749245 N -4.615431 -0.866870 -1.909718 H -4.445424 -1.857187 -1.772685 C -5.927762 -0.366581 -2.030744 H -6.430809 -0.694508 -2.962767 H -6.544906 -0.540530 -1.132221 H -5.813484 0.709157 -2.235865 NMA-30water-NPT-pos-1_09588 FINAL SINGLE POINT ENERGY -248.223940112470 Magnitude (Debye) : 4.49975 C -2.435086 -0.803988 -1.205276 H -2.536321 -1.903463 -1.095715 H -2.011824 -0.481224 -0.268506 H -1.589107 -0.568826 -1.879744 C -3.605152 -0.086527 -1.673859 O -3.560184 1.185591 -1.740183 N -4.611450 -0.871681 -1.914633 H -4.464292 -1.874851 -1.780801 C -5.932465 -0.359619 -2.029960 H -6.465880 -0.703768 -2.928842 H -6.570634 -0.552119 -1.140988 H -5.836327 0.706376 -2.235084 NMA-30water-NPT-pos-1_09589 FINAL SINGLE POINT ENERGY -248.225511221807 Magnitude (Debye) : 4.49320 C -2.427377 -0.805277 -1.211022 H -2.545624 -1.888553 -1.117339 H -2.019928 -0.505263 -0.257929 H -1.599679 -0.577280 -1.891708 C -3.614903 -0.076684 -1.679444 O -3.553446 1.182657 -1.731155 N -4.607896 -0.877004 -1.919644 H -4.486818 -1.888292 -1.789612 C -5.938414 -0.352207 -2.029863 H -6.497194 -0.717786 -2.890934 H -6.590892 -0.562925 -1.154107 H -5.860761 0.705047 -2.230781 NMA-30water-NPT-pos-1_09590 FINAL SINGLE POINT ENERGY -248.225295847400 Magnitude (Debye) : 4.46921 C -2.418168 -0.807349 -1.216834 H -2.555938 -1.872556 -1.142283 H -2.031163 -0.524428 -0.242771 H -1.611188 -0.587560 -1.905537 C -3.623625 -0.065931 -1.684365 O -3.547060 1.179038 -1.722237 N -4.605252 -0.882677 -1.924814 H -4.511695 -1.895326 -1.799114 C -5.945531 -0.344805 -2.030134 H -6.524629 -0.736716 -2.853486 H -6.604047 -0.572067 -1.169899 H -5.885834 0.707755 -2.223789 NMA-30water-NPT-pos-1_09591 FINAL SINGLE POINT ENERGY -248.223401833343 Magnitude (Debye) : 4.42328 C -2.408038 -0.809733 -1.222573 H -2.567497 -1.861000 -1.169835 H -2.045232 -0.538970 -0.225942 H -1.620496 -0.598275 -1.922080 C -3.630819 -0.055210 -1.688404 O -3.541157 1.175192 -1.713496 N -4.603895 -0.888331 -1.930197 H -4.537330 -1.896148 -1.809031 C -5.953614 -0.337770 -2.030565 H -6.548325 -0.760431 -2.820803 H -6.609730 -0.579005 -1.185281 H -5.910837 0.715961 -2.215076 NMA-30water-NPT-pos-1_09592 FINAL SINGLE POINT ENERGY -248.220723342667 Magnitude (Debye) : 4.35810 C -2.397500 -0.812035 -1.228062 H -2.580433 -1.858164 -1.199229 H -2.061778 -0.549580 -0.211007 H -1.624986 -0.608149 -1.941698 C -3.636129 -0.045553 -1.691410 O -3.535843 1.171627 -1.704980 N -4.604082 -0.893415 -1.935836 H -4.562085 -1.893169 -1.818889 C -5.962404 -0.331305 -2.031128 H -6.568104 -0.788135 -2.795943 H -6.608734 -0.583578 -1.196283 H -5.935320 0.729183 -2.205531 NMA-30water-NPT-pos-1_09593 FINAL SINGLE POINT ENERGY -248.218160026945 Magnitude (Debye) : 4.28488 C -2.386985 -0.814115 -1.233214 H -2.594349 -1.864949 -1.229743 H -2.080125 -0.557128 -0.201156 H -1.623462 -0.616335 -1.963631 C -3.639352 -0.037984 -1.693309 O -3.531190 1.168845 -1.696723 N -4.605946 -0.897291 -1.941757 H -4.584533 -1.890082 -1.828161 C -5.971671 -0.325492 -2.031970 H -6.583115 -0.818112 -2.780057 H -6.602580 -0.585930 -1.198954 H -5.959005 0.745050 -2.195895 NMA-30water-NPT-pos-1_09594 FINAL SINGLE POINT ENERGY -248.216400607152 Magnitude (Debye) : 4.22036 C -2.376839 -0.816129 -1.238128 H -2.608039 -1.878424 -1.260607 H -2.099201 -0.562446 -0.198395 H -1.616453 -0.622530 -1.985781 C -3.640404 -0.033381 -1.694090 O -3.527245 1.167272 -1.688744 N -4.609506 -0.899375 -1.947961 H -4.603629 -1.890182 -1.836463 C -5.981261 -0.320368 -2.033293 H -6.592030 -0.847858 -2.772465 H -6.592763 -0.586276 -1.190566 H -5.981664 0.760213 -2.186797 NMA-30water-NPT-pos-1_09595 FINAL SINGLE POINT ENERGY -248.215779795404 Magnitude (Debye) : 4.18066 C -2.367342 -0.818418 -1.243099 H -2.619686 -1.893470 -1.290874 H -2.117599 -0.566169 -0.203102 H -1.605724 -0.626839 -2.005188 C -3.639282 -0.032339 -1.693797 O -3.524024 1.167171 -1.681043 N -4.614679 -0.899296 -1.954410 H -4.618729 -1.894573 -1.843740 C -5.991097 -0.316004 -2.035204 H -6.593660 -0.874583 -2.771298 H -6.580012 -0.584609 -1.170722 H -6.003044 0.771526 -2.178820 NMA-30water-NPT-pos-1_09596 FINAL SINGLE POINT ENERGY -248.216338785695 Magnitude (Debye) : 4.17544 C -2.358731 -0.821336 -1.248554 H -2.627386 -1.905081 -1.319462 H -2.133731 -0.568658 -0.213948 H -1.593406 -0.629515 -2.018912 C -3.636055 -0.035078 -1.692515 O -3.521537 1.168585 -1.673610 N -4.621309 -0.896960 -1.961031 H -4.629522 -1.901502 -1.850321 C -6.001152 -0.312541 -2.037618 H -6.587590 -0.895850 -2.774299 H -6.564093 -0.580574 -1.141752 H -6.022866 0.776956 -2.172538 NMA-30water-NPT-pos-1_09597 FINAL SINGLE POINT ENERGY -248.217923651437 Magnitude (Debye) : 4.20555 C -2.351212 -0.825141 -1.254950 H -2.629647 -1.909931 -1.345316 H -2.146047 -0.570004 -0.228219 H -1.581222 -0.630744 -2.024853 C -3.630854 -0.041407 -1.690371 O -3.519793 1.171323 -1.666431 N -4.629182 -0.892492 -1.967733 H -4.635980 -1.907357 -1.856795 C -6.011396 -0.310163 -2.040258 H -6.574541 -0.910084 -2.779493 H -6.544318 -0.573629 -1.108059 H -6.040883 0.776030 -2.168527 NMA-30water-NPT-pos-1_09598 FINAL SINGLE POINT ENERGY -248.220185792294 Magnitude (Debye) : 4.26420 C -2.344947 -0.829940 -1.262653 H -2.625681 -1.907040 -1.367594 H -2.153270 -0.570155 -0.242604 H -1.570038 -0.630513 -2.022230 C -3.623881 -0.050779 -1.687521 O -3.518806 1.174992 -1.659490 N -4.638029 -0.886111 -1.974415 H -4.638352 -1.908435 -1.863800 C -6.021720 -0.309044 -2.042727 H -6.556403 -0.916899 -2.785643 H -6.520305 -0.563377 -1.074819 H -6.056915 0.769881 -2.167353 NMA-30water-NPT-pos-1_09599 FINAL SINGLE POINT ENERGY -248.222506875093 Magnitude (Debye) : 4.33960 C -2.340038 -0.835660 -1.271817 H -2.615529 -1.897951 -1.385811 H -2.154632 -0.569153 -0.254368 H -1.559673 -0.628545 -2.011727 C -3.615406 -0.062387 -1.684144 O -3.518568 1.179063 -1.652765 N -4.647513 -0.878024 -1.980981 H -4.637126 -1.902341 -1.871840 C -6.031898 -0.309292 -2.044594 H -6.536010 -0.917170 -2.792456 H -6.492503 -0.549820 -1.046695 H -6.070858 0.760928 -2.169541 NMA-30water-NPT-pos-1_09600 FINAL SINGLE POINT ENERGY -248.224103219722 Magnitude (Debye) : 4.41830 C -2.336504 -0.842029 -1.282296 H -2.600040 -1.886605 -1.399925 H -2.150033 -0.567395 -0.262427 H -1.548965 -0.624310 -1.995343 C -3.605770 -0.075289 -1.680429 O -3.519048 1.182955 -1.646227 N -4.657237 -0.868372 -1.987343 H -4.632981 -1.888686 -1.881206 C -6.041607 -0.310892 -2.045476 H -6.516718 -0.912847 -2.800501 H -6.462326 -0.533452 -1.026923 H -6.082670 0.752166 -2.175511 NMA-30water-NPT-pos-1_09601 FINAL SINGLE POINT ENERGY -248.224402011521 Magnitude (Debye) : 4.48836 C -2.334272 -0.848617 -1.293672 H -2.580664 -1.878703 -1.410329 H -2.140060 -0.565736 -0.267658 H -1.536151 -0.617130 -1.975905 C -3.595391 -0.088518 -1.676573 O -3.520185 1.186112 -1.639850 N -4.666768 -0.857215 -1.993435 H -4.626704 -1.869194 -1.891968 C -6.050497 -0.313677 -2.045131 H -6.501793 -0.906392 -2.810745 H -6.432054 -0.515220 -1.016784 H -6.092359 0.746161 -2.185501 NMA-30water-NPT-pos-1_09602 FINAL SINGLE POINT ENERGY -248.223630158373 Magnitude (Debye) : 4.54166 C -2.333177 -0.854961 -1.305392 H -2.558948 -1.880047 -1.417700 H -2.125857 -0.565350 -0.272247 H -1.519665 -0.606432 -1.956251 C -3.584751 -0.101159 -1.672779 O -3.521899 1.188052 -1.633613 N -4.675679 -0.844560 -1.999215 H -4.619111 -1.847263 -1.904042 C -6.058275 -0.317328 -2.043566 H -6.493707 -0.899959 -2.823703 H -6.404585 -0.496399 -1.015345 H -6.099970 0.744069 -2.199461 NMA-30water-NPT-pos-1_09603 FINAL SINGLE POINT ENERGY -248.222370669854 Magnitude (Debye) : 4.57434 C -2.332949 -0.860767 -1.316963 H -2.535857 -1.893880 -1.422702 H -2.108893 -0.567428 -0.278573 H -1.499134 -0.592118 -1.938357 C -3.574367 -0.112403 -1.669238 O -3.524084 1.188395 -1.627497 N -4.683567 -0.830429 -2.004661 H -4.610971 -1.826849 -1.917314 C -6.064748 -0.321422 -2.041097 H -6.493587 -0.894662 -2.838612 H -6.383079 -0.478414 -1.019516 H -6.105567 0.745224 -2.216960 NMA-30water-NPT-pos-1_09604 FINAL SINGLE POINT ENERGY -248.220813730621 Magnitude (Debye) : 4.58571 C -2.333215 -0.866076 -1.328077 H -2.511446 -1.918806 -1.425778 H -2.090714 -0.572895 -0.288284 H -1.475999 -0.574838 -1.922928 C -3.564741 -0.121576 -1.666117 O -3.526612 1.186872 -1.621481 N -4.690068 -0.814964 -2.009757 H -4.602999 -1.810850 -1.931771 C -6.069825 -0.325505 -2.038321 H -6.501129 -0.890431 -2.853211 H -6.370484 -0.462583 -1.024706 H -6.109258 0.747550 -2.237156 NMA-30water-NPT-pos-1_09605 FINAL SINGLE POINT ENERGY -248.219117158589 Magnitude (Debye) : 4.57667 C -2.333521 -0.871231 -1.338626 H -2.485249 -1.949293 -1.427241 H -2.072733 -0.582235 -0.301833 H -1.453228 -0.555950 -1.909725 C -3.556330 -0.128161 -1.663549 O -3.529338 1.183326 -1.615537 N -4.694880 -0.798502 -2.014487 H -4.595923 -1.799764 -1.947557 C -6.073516 -0.329163 -2.035922 H -6.514980 -0.886509 -2.864385 H -6.368951 -0.449825 -1.026381 H -6.111240 0.748524 -2.258870 NMA-30water-NPT-pos-1_09606 FINAL SINGLE POINT ENERGY -248.217893882795 Magnitude (Debye) : 4.54884 C -2.333389 -0.876683 -1.348628 H -2.456976 -1.978308 -1.427522 H -2.056085 -0.595435 -0.318392 H -1.434317 -0.537168 -1.898282 C -3.549513 -0.131808 -1.661631 O -3.532121 1.177715 -1.609639 N -4.697786 -0.781574 -2.018839 H -4.590498 -1.791632 -1.964895 C -6.075923 -0.332073 -2.034415 H -6.533308 -0.882157 -2.869186 H -6.379233 -0.440422 -1.022228 H -6.111846 0.746135 -2.280761 NMA-30water-NPT-pos-1_09607 FINAL SINGLE POINT ENERGY -248.217894088344 Magnitude (Debye) : 4.50433 C -2.332407 -0.882805 -1.358164 H -2.426897 -1.999879 -1.427318 H -2.041550 -0.612033 -0.336048 H -1.422197 -0.520113 -1.888475 C -3.544557 -0.132354 -1.660417 O -3.534826 1.170111 -1.603761 N -4.698684 -0.764797 -2.022813 H -4.587368 -1.783279 -1.983922 C -6.077236 -0.334018 -2.033944 H -6.554277 -0.877155 -2.865670 H -6.400344 -0.434010 -1.013506 H -6.111547 0.739508 -2.301532 NMA-30water-NPT-pos-1_09608 FINAL SINGLE POINT ENERGY -248.219363500438 Magnitude (Debye) : 4.44549 C -2.330305 -0.889788 -1.367323 H -2.395839 -2.010488 -1.427583 H -2.029557 -0.631236 -0.352241 H -1.418521 -0.505960 -1.880759 C -3.541584 -0.129839 -1.659914 O -3.537327 1.160706 -1.597873 N -4.697596 -0.748755 -2.026427 H -4.586853 -1.771890 -2.004582 C -6.077687 -0.334879 -2.034291 H -6.576342 -0.871991 -2.853319 H -6.429734 -0.429805 -1.004348 H -6.110914 0.729167 -2.320134 NMA-30water-NPT-pos-1_09609 FINAL SINGLE POINT ENERGY -248.221847249392 Magnitude (Debye) : 4.37471 C -2.326992 -0.897599 -1.376158 H -2.365011 -2.009575 -1.429453 H -2.020287 -0.652099 -0.364419 H -1.423344 -0.495223 -1.876131 C -3.540563 -0.124529 -1.660088 O -3.539509 1.149819 -1.591940 N -4.694675 -0.733913 -2.029720 H -4.588816 -1.756125 -2.026612 C -6.077504 -0.334614 -2.035033 H -6.598406 -0.867816 -2.833092 H -6.463901 -0.426883 -0.999660 H -6.110569 0.716952 -2.335929 NMA-30water-NPT-pos-1_09610 FINAL SINGLE POINT ENERGY -248.224258696077 Magnitude (Debye) : 4.29474 C -2.322569 -0.905973 -1.384642 H -2.335789 -1.999639 -1.434150 H -2.013852 -0.673723 -0.370824 H -1.435131 -0.487657 -1.875975 C -3.541322 -0.116936 -1.660871 O -3.541279 1.137917 -1.585920 N -4.690202 -0.720576 -2.032751 H -4.592648 -1.736604 -2.049630 C -6.076886 -0.333233 -2.035715 H -6.619855 -0.866233 -2.807192 H -6.499117 -0.424369 -1.003182 H -6.111135 0.705631 -2.348767 NMA-30water-NPT-pos-1_09611 FINAL SINGLE POINT ENERGY -248.225338774975 Magnitude (Debye) : 4.20977 C -2.317298 -0.914431 -1.392643 H -2.309501 -1.986009 -1.442893 H -2.010427 -0.695413 -0.371119 H -1.451044 -0.482299 -1.881808 C -3.543593 -0.107822 -1.662183 O -3.542571 1.125625 -1.579770 N -4.684577 -0.708892 -2.035603 H -4.597383 -1.715798 -2.073252 C -6.075998 -0.330772 -2.035991 H -6.640394 -0.868917 -2.778553 H -6.532027 -0.421508 -1.016459 H -6.113200 0.698157 -2.358921 NMA-30water-NPT-pos-1_09612 FINAL SINGLE POINT ENERGY -248.224669999887 Magnitude (Debye) : 4.12685 C -2.311539 -0.922354 -1.399940 H -2.287222 -1.975776 -1.456779 H -2.010246 -0.716741 -0.366557 H -1.467615 -0.477717 -1.894917 C -3.547035 -0.098186 -1.663943 O -3.543347 1.113727 -1.573438 N -4.678280 -0.698892 -2.038370 H -4.601896 -1.697285 -2.097212 C -6.074975 -0.327260 -2.035712 H -6.659662 -0.877082 -2.750108 H -6.560062 -0.417686 -1.038521 H -6.117243 0.696700 -2.366878 NMA-30water-NPT-pos-1_09613 FINAL SINGLE POINT ENERGY -248.222922274058 Magnitude (Debye) : 4.05631 C -2.305650 -0.929167 -1.406294 H -2.269669 -1.975312 -1.476649 H -2.013451 -0.737507 -0.359574 H -1.481808 -0.472550 -1.915842 C -3.551268 -0.089193 -1.666080 O -3.543579 1.103128 -1.566855 N -4.671818 -0.690571 -2.041146 H -4.605137 -1.684343 -2.121376 C -6.073919 -0.322704 -2.034999 H -6.676762 -0.890957 -2.724104 H -6.581735 -0.412441 -1.065976 H -6.123559 0.701811 -2.373073 NMA-30water-NPT-pos-1_09614 FINAL SINGLE POINT ENERGY -248.220922513411 Magnitude (Debye) : 4.00942 C -2.299890 -0.934572 -1.411564 H -2.257276 -1.986968 -1.502881 H -2.019894 -0.757644 -0.353041 H -1.492098 -0.466190 -1.943865 C -3.555887 -0.082047 -1.668537 O -3.543245 1.094756 -1.559943 N -4.665682 -0.683997 -2.044028 H -4.606339 -1.678365 -2.145618 C -6.072898 -0.317089 -2.034226 H -6.690072 -0.909547 -2.701785 H -6.596783 -0.405485 -1.093492 H -6.132196 0.712202 -2.377739 NMA-30water-NPT-pos-1_09615 FINAL SINGLE POINT ENERGY -248.218978595143 Magnitude (Debye) : 3.99612 C -2.294371 -0.938661 -1.415807 H -2.250342 -2.007552 -1.535139 H -2.029019 -0.777135 -0.349462 H -1.498920 -0.459155 -1.976791 C -3.560490 -0.077784 -1.671265 O -3.542329 1.089421 -1.552622 N -4.660323 -0.679351 -2.047117 H -4.605105 -1.678134 -2.169665 C -6.071939 -0.310415 -2.033925 H -6.697533 -0.930839 -2.683530 H -6.605982 -0.396689 -1.114862 H -6.142924 0.725279 -2.380950 NMA-30water-NPT-pos-1_09616 FINAL SINGLE POINT ENERGY -248.217648999432 Magnitude (Debye) : 4.02193 C -2.289098 -0.941794 -1.419307 H -2.249048 -2.030180 -1.572281 H -2.039842 -0.795929 -0.350363 H -1.504118 -0.452861 -2.011297 C -3.564680 -0.077055 -1.674200 O -3.540822 1.087640 -1.544829 N -4.656118 -0.676874 -2.050517 H -4.601385 -1.680573 -2.193043 C -6.071034 -0.302731 -2.034585 H -6.697261 -0.952331 -2.669188 H -6.610396 -0.386023 -1.124792 H -6.155259 0.738108 -2.382776 NMA-30water-NPT-pos-1_09617 FINAL SINGLE POINT ENERGY -248.217845306741 Magnitude (Debye) : 4.08639 C -2.284062 -0.944374 -1.422524 H -2.253357 -2.047590 -1.612555 H -2.051029 -0.813915 -0.355935 H -1.509870 -0.448953 -2.043705 C -3.568072 -0.079962 -1.677243 O -3.538724 1.089507 -1.536536 N -4.653343 -0.676750 -2.054312 H -4.595416 -1.682360 -2.215209 C -6.070183 -0.294163 -2.036447 H -6.688137 -0.971614 -2.658360 H -6.610291 -0.373450 -1.120894 H -6.168520 0.748301 -2.383438 NMA-30water-NPT-pos-1_09618 FINAL SINGLE POINT ENERGY -248.219768838789 Magnitude (Debye) : 4.18272 C -2.279320 -0.946716 -1.426002 H -2.262967 -2.054461 -1.653969 H -2.061061 -0.830930 -0.365015 H -1.517739 -0.448638 -2.070786 C -3.570319 -0.086032 -1.680245 O -3.536052 1.094665 -1.527766 N -4.652153 -0.679008 -2.058547 H -4.587655 -1.681367 -2.235758 C -6.069414 -0.284924 -2.039398 H -6.670185 -0.986820 -2.650588 H -6.604543 -0.358903 -1.104637 H -6.181943 0.754588 -2.383388 NMA-30water-NPT-pos-1_09619 FINAL SINGLE POINT ENERGY -248.222522975988 Magnitude (Debye) : 4.29927 C -2.275024 -0.948998 -1.430269 H -2.277357 -2.048313 -1.694657 H -2.068439 -0.846821 -0.375438 H -1.528156 -0.452278 -2.090365 C -3.571156 -0.094358 -1.683026 O -3.532848 1.102407 -1.518596 N -4.652574 -0.683473 -2.063217 H -4.578730 -1.677399 -2.254618 C -6.068760 -0.275284 -2.043031 H -6.644707 -0.996926 -2.645532 H -6.591176 -0.342382 -1.080524 H -6.194792 0.757035 -2.383343 NMA-30water-NPT-pos-1_09620 FINAL SINGLE POINT ENERGY -248.224783405353 Magnitude (Debye) : 4.42190 C -2.271419 -0.951262 -1.435725 H -2.295884 -2.029677 -1.733185 H -2.071931 -0.861540 -0.384800 H -1.540244 -0.459228 -2.101665 C -3.570446 -0.103821 -1.685401 O -3.529193 1.111838 -1.509149 N -4.654511 -0.689765 -2.068264 H -4.569361 -1.672216 -2.272139 C -6.068197 -0.265536 -2.046805 H -6.614212 -1.001916 -2.643117 H -6.568480 -0.324077 -1.054224 H -6.206458 0.756962 -2.384256 NMA-30water-NPT-pos-1_09621 FINAL SINGLE POINT ENERGY -248.225491610520 Magnitude (Debye) : 4.53662 C -2.268812 -0.953410 -1.442528 H -2.317899 -2.001980 -1.768815 H -2.070788 -0.875230 -0.391459 H -1.551877 -0.467857 -2.105408 C -3.568210 -0.113306 -1.687211 O -3.525190 1.122036 -1.499572 N -4.657741 -0.697353 -2.073589 H -4.560290 -1.668820 -2.289026 C -6.067605 -0.255951 -2.050184 H -6.582106 -1.002720 -2.643574 H -6.535856 -0.304399 -1.030869 H -6.216478 0.756526 -2.387199 NMA-30water-NPT-pos-1_09622 FINAL SINGLE POINT ENERGY -248.224384997249 Magnitude (Debye) : 4.63073 C -2.267517 -0.955214 -1.450528 H -2.342850 -1.971124 -1.801699 H -2.064879 -0.888263 -0.395300 H -1.559989 -0.475786 -2.103622 C -3.564616 -0.121848 -1.688345 O -3.520947 1.132165 -1.490017 N -4.661916 -0.705665 -2.079063 H -4.552236 -1.670072 -2.306059 C -6.066774 -0.246744 -2.052758 H -6.552144 -1.000851 -2.647261 H -6.494093 -0.283916 -1.014026 H -6.224455 0.757985 -2.393136 NMA-30water-NPT-pos-1_09623 FINAL SINGLE POINT ENERGY -248.222186517047 Magnitude (Debye) : 4.69449 C -2.267783 -0.956361 -1.459314 H -2.370337 -1.944274 -1.832800 H -2.054681 -0.901196 -0.397789 H -1.561306 -0.480453 -2.098993 C -3.559954 -0.128704 -1.688744 O -3.516562 1.141534 -1.480625 N -4.666574 -0.714214 -2.084565 H -4.545940 -1.677113 -2.323697 C -6.065447 -0.238050 -2.054325 H -6.527773 -0.997751 -2.654264 H -6.445268 -0.263246 -1.005188 H -6.229942 0.762795 -2.402656 NMA-30water-NPT-pos-1_09624 FINAL SINGLE POINT ENERGY -248.220077344748 Magnitude (Debye) : 4.72235 C -2.269712 -0.956583 -1.468417 H -2.399962 -1.927461 -1.863269 H -2.041141 -0.914671 -0.401282 H -1.553552 -0.480037 -2.093753 C -3.554592 -0.133359 -1.688400 O -3.512116 1.149610 -1.471514 N -4.671177 -0.722681 -2.090008 H -4.542200 -1.688612 -2.341797 C -6.063385 -0.229930 -2.054956 H -6.511534 -0.994075 -2.663925 H -6.392471 -0.242944 -1.003610 H -6.232336 0.770968 -2.415742 NMA-30water-NPT-pos-1_09625 FINAL SINGLE POINT ENERGY -248.218494643421 Magnitude (Debye) : 4.71371 C -2.273206 -0.955803 -1.477557 H -2.430925 -1.922849 -1.893383 H -2.025463 -0.929305 -0.408068 H -1.536678 -0.474349 -2.088644 C -3.548924 -0.135504 -1.687352 O -3.507671 1.156003 -1.462780 N -4.675157 -0.730889 -2.095347 H -4.541771 -1.701417 -2.359686 C -6.060397 -0.222391 -2.054998 H -6.504773 -0.989369 -2.674626 H -6.339380 -0.223395 -1.006460 H -6.230878 0.781063 -2.431738 NMA-30water-NPT-pos-1_09626 FINAL SINGLE POINT ENERGY -248.217083456897 Magnitude (Debye) : 4.67262 C -2.277985 -0.954192 -1.486766 H -2.461674 -1.927868 -1.921951 H -2.008902 -0.945594 -0.419630 H -1.513215 -0.465008 -2.082761 C -3.543328 -0.135004 -1.685666 O -3.503267 1.160445 -1.454487 N -4.677982 -0.738722 -2.100560 H -4.545142 -1.712056 -2.376491 C -6.056339 -0.215424 -2.054979 H -6.507687 -0.982340 -2.684016 H -6.289710 -0.204728 -1.009544 H -6.224770 0.790822 -2.449507 NMA-30water-NPT-pos-1_09627 FINAL SINGLE POINT ENERGY -248.215954113609 Magnitude (Debye) : 4.60613 C -2.283662 -0.952076 -1.496300 H -2.490065 -1.937058 -1.946842 H -1.992620 -0.963860 -0.436282 H -1.487403 -0.454706 -2.074439 C -3.538133 -0.131868 -1.683436 O -3.498928 1.162771 -1.446672 N -4.679217 -0.746036 -2.105628 H -4.552347 -1.718106 -2.391513 C -6.051127 -0.209015 -2.055427 H -6.519614 -0.971530 -2.689555 H -6.246587 -0.186793 -1.008815 H -6.213356 0.798035 -2.467728 NMA-30water-NPT-pos-1_09628 FINAL SINGLE POINT ENERGY -248.216034152748 Magnitude (Debye) : 4.52238 C -2.289841 -0.949793 -1.506468 H -2.513926 -1.944768 -1.966055 H -1.977594 -0.984244 -0.457166 H -1.463747 -0.446153 -2.062372 C -3.533614 -0.126236 -1.680768 O -3.494679 1.162919 -1.439351 N -4.678574 -0.752619 -2.110522 H -4.562889 -1.718943 -2.404476 C -6.044737 -0.203152 -2.056652 H -6.539361 -0.955950 -2.689097 H -6.212088 -0.169236 -1.002297 H -6.196273 0.801259 -2.485204 NMA-30water-NPT-pos-1_09629 FINAL SINGLE POINT ENERGY -248.217862006490 Magnitude (Debye) : 4.42923 C -2.296181 -0.947614 -1.517496 H -2.531594 -1.946916 -1.978512 H -1.964609 -1.006726 -0.480489 H -1.445853 -0.441309 -2.046296 C -3.529986 -0.118376 -1.677790 O -3.490552 1.160927 -1.432519 N -4.675939 -0.758179 -2.115195 H -4.575796 -1.715850 -2.415611 C -6.037201 -0.197814 -2.058628 H -6.565492 -0.935450 -2.681304 H -6.187155 -0.151652 -0.991143 H -6.173534 0.800195 -2.501096 NMA-30water-NPT-pos-1_09630 FINAL SINGLE POINT ENERGY -248.221125018686 Magnitude (Debye) : 4.33355 C -2.302435 -0.945707 -1.529455 H -2.542216 -1.941688 -1.984375 H -1.954311 -1.031149 -0.503987 H -1.435763 -0.441031 -2.027138 C -3.527401 -0.108688 -1.674642 O -3.486596 1.156951 -1.426152 N -4.671362 -0.762379 -2.119584 H -4.589790 -1.711526 -2.425552 C -6.028587 -0.192974 -2.061038 H -6.596535 -0.910769 -2.665812 H -6.171807 -0.133726 -0.978975 H -6.145528 0.795761 -2.515067 NMA-30water-NPT-pos-1_09631 FINAL SINGLE POINT ENERGY -248.224870761842 Magnitude (Debye) : 4.24074 C -2.308452 -0.944129 -1.542222 H -2.545869 -1.929696 -1.985098 H -1.947317 -1.057219 -0.525498 H -1.433678 -0.445011 -2.006854 C -3.525943 -0.097719 -1.671476 O -3.482867 1.151270 -1.420209 N -4.665018 -0.764919 -2.123627 H -4.603516 -1.708941 -2.435017 C -6.018972 -0.188592 -2.063426 H -6.631078 -0.883322 -2.643174 H -6.165393 -0.115257 -0.970125 H -6.112946 0.789855 -2.527302 NMA-30water-NPT-pos-1_09632 FINAL SINGLE POINT ENERGY -248.228015769964 Magnitude (Debye) : 4.15456 C -2.314168 -0.942821 -1.555472 H -2.543559 -1.913939 -1.983343 H -1.944328 -1.084447 -0.543502 H -1.437947 -0.451855 -1.988111 C -3.525621 -0.086174 -1.668460 O -3.479428 1.144294 -1.414623 N -4.657169 -0.765636 -2.127294 H -4.615736 -1.709837 -2.444327 C -6.008454 -0.184616 -2.065361 H -6.667736 -0.854804 -2.614621 H -6.166759 -0.096111 -0.968019 H -6.076687 0.784823 -2.538369 NMA-30water-NPT-pos-1_09633 FINAL SINGLE POINT ENERGY -248.229601700299 Magnitude (Debye) : 4.07760 C -2.319590 -0.941626 -1.568701 H -2.537059 -1.899355 -1.982670 H -1.946144 -1.112096 -0.557435 H -1.445369 -0.459328 -1.973823 C -3.526372 -0.074900 -1.665773 O -3.476342 1.136559 -1.409304 N -4.648133 -0.764579 -2.130610 H -4.625396 -1.713719 -2.453064 C -5.997162 -0.180966 -2.066561 H -6.704971 -0.826720 -2.581732 H -6.174383 -0.076137 -0.974261 H -6.037772 0.782676 -2.548926 NMA-30water-NPT-pos-1_09634 FINAL SINGLE POINT ENERGY -248.229611429681 Magnitude (Debye) : 4.01306 C -2.324760 -0.940366 -1.581341 H -2.528456 -1.891443 -1.986797 H -1.953543 -1.139182 -0.567676 H -1.452030 -0.464876 -1.966548 C -3.528065 -0.064841 -1.663608 O -3.473665 1.128692 -1.404136 N -4.638256 -0.761984 -2.133647 H -4.631576 -1.718165 -2.460155 C -5.985273 -0.177515 -2.066958 H -6.740865 -0.800045 -2.546175 H -6.186502 -0.055091 -0.988314 H -5.997309 0.784322 -2.559359 NMA-30water-NPT-pos-1_09635 FINAL SINGLE POINT ENERGY -248.228795397621 Magnitude (Debye) : 3.96639 C -2.329702 -0.938978 -1.592923 H -2.519443 -1.893748 -1.998425 H -1.967061 -1.164567 -0.575275 H -1.454737 -0.466460 -1.967785 C -3.530513 -0.056953 -1.662154 O -3.471428 1.121348 -1.398981 N -4.627891 -0.758171 -2.136482 H -4.633454 -1.720185 -2.464337 C -5.972988 -0.174073 -2.066708 H -6.773052 -0.775162 -2.509615 H -6.201271 -0.032575 -1.007605 H -5.956520 0.789217 -2.569561 NMA-30water-NPT-pos-1_09636 FINAL SINGLE POINT ENERGY -248.227666499114 Magnitude (Debye) : 3.94503 C -2.334349 -0.937635 -1.603238 H -2.510774 -1.905598 -2.018219 H -1.986795 -1.187110 -0.581554 H -1.452525 -0.463385 -1.977449 C -3.533488 -0.052070 -1.661584 O -3.469642 1.115133 -1.393693 N -4.617380 -0.753437 -2.139166 H -4.630361 -1.717677 -2.464675 C -5.960504 -0.170406 -2.066122 H -6.798963 -0.752111 -2.473778 H -6.216898 -0.008039 -1.028102 H -5.916772 0.795654 -2.578995 NMA-30water-NPT-pos-1_09637 FINAL SINGLE POINT ENERGY -248.226143359029 Magnitude (Debye) : 3.95693 C -2.338508 -0.936711 -1.612378 H -2.502357 -1.922231 -2.044791 H -2.012287 -1.205852 -0.587714 H -1.447130 -0.456534 -1.993848 C -3.536739 -0.050761 -1.662025 O -3.468298 1.110505 -1.388141 N -4.607049 -0.747996 -2.141706 H -4.621895 -1.710308 -2.460888 C -5.947990 -0.166260 -2.065544 H -6.816309 -0.730965 -2.440511 H -6.231674 0.019106 -1.045455 H -5.879542 0.801506 -2.586998 NMA-30water-NPT-pos-1_09638 FINAL SINGLE POINT ENERGY -248.224416408151 Magnitude (Debye) : 4.00783 C -2.341908 -0.936619 -1.620651 H -2.493797 -1.937234 -2.075620 H -2.042511 -1.220172 -0.594487 H -1.442024 -0.447811 -2.014217 C -3.540006 -0.053205 -1.663530 O -3.467386 1.107696 -1.382237 N -4.597207 -0.741961 -2.144064 H -4.608010 -1.699717 -2.453430 C -5.935588 -0.161391 -2.065201 H -6.823580 -0.712106 -2.411730 H -6.243831 0.049227 -1.056510 H -5.846296 0.805016 -2.593134 NMA-30water-NPT-pos-1_09639 FINAL SINGLE POINT ENERGY -248.223067744711 Magnitude (Debye) : 4.09873 C -2.344296 -0.937674 -1.628458 H -2.484841 -1.945061 -2.108059 H -2.075953 -1.229907 -0.601928 H -1.440812 -0.439263 -2.035484 C -3.543009 -0.059136 -1.666051 O -3.466901 1.106677 -1.375954 N -4.588149 -0.735381 -2.146185 H -4.589041 -1.689032 -2.443317 C -5.923422 -0.155582 -2.065111 H -6.820381 -0.696327 -2.389250 H -6.251376 0.082159 -1.060442 H -5.818320 0.805347 -2.597447 NMA-30water-NPT-pos-1_09640 FINAL SINGLE POINT ENERGY -248.222458305254 Magnitude (Debye) : 4.22464 C -2.345520 -0.940023 -1.636190 H -2.475535 -1.942370 -2.139973 H -2.110784 -1.235378 -0.609413 H -1.445971 -0.432409 -2.054901 C -3.545447 -0.067879 -1.669432 O -3.466851 1.107182 -1.369328 N -4.580171 -0.728319 -2.148034 H -4.565693 -1.681673 -2.431729 C -5.911604 -0.148653 -2.065081 H -6.807523 -0.684757 -2.374560 H -6.252166 0.117041 -1.058768 H -5.796568 0.802830 -2.600578 NMA-30water-NPT-pos-1_09641 FINAL SINGLE POINT ENERGY -248.222537220692 Magnitude (Debye) : 4.37289 C -2.345567 -0.943652 -1.644156 H -2.466209 -1.928429 -2.170062 H -2.145074 -1.237313 -0.615890 H -1.458221 -0.427878 -2.070441 C -3.546986 -0.078463 -1.673426 O -3.467257 1.108782 -1.362449 N -4.573559 -0.720957 -2.149641 H -4.539031 -1.679718 -2.419501 C -5.900214 -0.140488 -2.064804 H -6.786848 -0.678665 -2.368621 H -6.244334 0.152433 -1.054346 H -5.781561 0.798897 -2.603740 NMA-30water-NPT-pos-1_09642 FINAL SINGLE POINT ENERGY -248.222667090488 Magnitude (Debye) : 4.52374 C -2.344555 -0.948398 -1.652504 H -2.457407 -1.905100 -2.198043 H -2.177013 -1.236692 -0.620360 H -1.476346 -0.425270 -2.080994 C -3.547278 -0.089769 -1.677723 O -3.468138 1.110970 -1.355432 N -4.568568 -0.713663 -2.151119 H -4.510531 -1.682746 -2.406831 C -5.889299 -0.131054 -2.063979 H -6.760758 -0.679153 -2.371701 H -6.226784 0.186623 -1.050137 H -5.773377 0.795714 -2.608531 NMA-30water-NPT-pos-1_09643 FINAL SINGLE POINT ENERGY -248.222263008514 Magnitude (Debye) : 4.65394 C -2.342712 -0.953981 -1.661162 H -2.449820 -1.876610 -2.224774 H -2.205078 -1.234549 -0.622430 H -1.497305 -0.423154 -2.086429 C -3.545991 -0.100683 -1.681991 O -3.469505 1.113242 -1.348405 N -4.565375 -0.706934 -2.152633 H -4.482118 -1.688109 -2.393441 C -5.878877 -0.120414 -2.062413 H -6.731497 -0.686728 -2.383229 H -6.199490 0.217975 -1.048300 H -5.771715 0.795472 -2.616550 NMA-30water-NPT-pos-1_09644 FINAL SINGLE POINT ENERGY -248.221264019034 Magnitude (Debye) : 4.74299 C -2.340333 -0.960047 -1.669827 H -2.444169 -1.848831 -2.252125 H -2.228091 -1.231860 -0.622635 H -1.516741 -0.419287 -2.087446 C -3.542875 -0.110213 -1.685927 O -3.471343 1.115143 -1.341480 N -4.564028 -0.701258 -2.154348 H -4.456050 -1.692405 -2.379014 C -5.868972 -0.108703 -2.060101 H -6.700441 -0.700864 -2.401684 H -6.163557 0.245232 -1.049686 H -5.776039 0.799505 -2.628871 NMA-30water-NPT-pos-1_09645 FINAL SINGLE POINT ENERGY -248.220345669472 Magnitude (Debye) : 4.77855 C -2.337706 -0.966251 -1.678073 H -2.441010 -1.827651 -2.282295 H -2.245203 -1.229534 -0.622346 H -1.530102 -0.411271 -2.085137 C -3.537829 -0.117578 -1.689298 O -3.473611 1.116293 -1.334750 N -4.564404 -0.696968 -2.156370 H -4.434639 -1.693048 -2.363567 C -5.859638 -0.096113 -2.057283 H -6.667858 -0.719801 -2.424605 H -6.121070 0.267753 -1.053639 H -5.785683 0.807620 -2.645559 NMA-30water-NPT-pos-1_09646 FINAL SINGLE POINT ENERGY -248.220133526067 Magnitude (Debye) : 4.75946 C -2.335016 -0.972350 -1.685563 H -2.440445 -1.816622 -2.316422 H -2.255843 -1.228488 -0.623271 H -1.534295 -0.397676 -2.080253 C -3.530953 -0.122245 -1.691977 O -3.476244 1.116406 -1.328283 N -4.566207 -0.694153 -2.158721 H -4.419915 -1.689211 -2.347573 C -5.850944 -0.082869 -2.054430 H -6.633343 -0.740778 -2.448811 H -6.074806 0.285633 -1.058102 H -5.799874 0.818074 -2.665532 NMA-30water-NPT-pos-1_09647 FINAL SINGLE POINT ENERGY -248.220320336820 Magnitude (Debye) : 4.69369 C -2.332266 -0.978243 -1.692256 H -2.441928 -1.815348 -2.353322 H -2.259701 -1.229694 -0.626870 H -1.529014 -0.379084 -2.072659 C -3.522547 -0.123952 -1.693945 O -3.479158 1.115290 -1.322125 N -4.568990 -0.692642 -2.161344 H -4.413327 -1.682074 -2.331896 C -5.842959 -0.069216 -2.052147 H -6.596628 -0.760665 -2.470852 H -6.027800 0.299606 -1.060174 H -5.817676 0.828256 -2.686837 NMA-30water-NPT-pos-1_09648 FINAL SINGLE POINT ENERGY -248.220198873421 Magnitude (Debye) : 4.59518 C -2.329280 -0.983918 -1.698422 H -2.444375 -1.820096 -2.389628 H -2.256736 -1.234158 -0.633929 H -1.516680 -0.358184 -2.061466 C -3.513066 -0.122684 -1.695280 O -3.482261 1.112851 -1.316305 N -4.572215 -0.692051 -2.164124 H -4.415572 -1.674507 -2.317594 C -5.835727 -0.055394 -2.050997 H -6.558281 -0.776708 -2.487563 H -5.982861 0.310661 -1.057238 H -5.837964 0.835647 -2.707232 NMA-30water-NPT-pos-1_09649 FINAL SINGLE POINT ENERGY -248.219824592891 Magnitude (Debye) : 4.47957 C -2.325806 -0.989348 -1.704477 H -2.446510 -1.825969 -2.421241 H -2.247196 -1.242844 -0.644422 H -1.501084 -0.338793 -2.045751 C -3.503044 -0.118661 -1.696126 O -3.485462 1.109098 -1.310832 N -4.575321 -0.691878 -2.166933 H -4.426614 -1.670129 -2.305645 C -5.829275 -0.041604 -2.051315 H -6.520021 -0.787108 -2.496542 H -5.942218 0.319506 -1.048323 H -5.859485 0.838611 -2.724768 NMA-30water-NPT-pos-1_09650 FINAL SINGLE POINT ENERGY -248.219883245616 Magnitude (Debye) : 4.36064 C -2.321616 -0.994444 -1.710798 H -2.447214 -1.828815 -2.444849 H -2.231636 -1.256571 -0.657645 H -1.485831 -0.324581 -2.025216 C -3.493011 -0.112304 -1.696668 O -3.488682 1.104138 -1.305700 N -4.577790 -0.691643 -2.169674 H -4.445913 -1.671750 -2.296655 C -5.823602 -0.027986 -2.053098 H -6.484658 -0.791348 -2.496443 H -5.907463 0.326250 -1.034856 H -5.880982 0.836827 -2.738247 NMA-30water-NPT-pos-1_09651 FINAL SINGLE POINT ENERGY -248.220755227641 Magnitude (Debye) : 4.24762 C -2.316572 -0.999060 -1.717596 H -2.445716 -1.826181 -2.458793 H -2.210929 -1.275907 -0.672575 H -1.473350 -0.318170 -2.000448 C -3.483427 -0.104215 -1.697105 O -3.491857 1.098175 -1.300880 N -4.579179 -0.691032 -2.172306 H -4.472672 -1.679768 -2.290657 C -5.818660 -0.014637 -2.056017 H -6.455732 -0.790234 -2.487043 H -5.879693 0.330576 -1.020164 H -5.901338 0.831394 -2.747475 NMA-30water-NPT-pos-1_09652 FINAL SINGLE POINT ENERGY -248.222215806314 Magnitude (Debye) : 4.14437 C -2.310641 -1.003011 -1.724853 H -2.441668 -1.817600 -2.463390 H -2.186255 -1.301057 -0.688300 H -1.464459 -0.320682 -1.972859 C -3.474634 -0.095144 -1.697630 O -3.494928 1.091498 -1.296312 N -4.579158 -0.689954 -2.174851 H -4.505857 -1.691639 -2.287150 C -5.814344 -0.001650 -2.059539 H -6.436941 -0.785609 -2.469055 H -5.859636 0.332200 -1.008129 H -5.919707 0.824612 -2.753305 NMA-30water-NPT-pos-1_09653 FINAL SINGLE POINT ENERGY -248.223708814479 Magnitude (Debye) : 4.05094 C -2.303887 -1.006101 -1.732299 H -2.435173 -1.804608 -2.460994 H -2.159094 -1.331762 -0.704388 H -1.458264 -0.331583 -1.944457 C -3.466841 -0.085940 -1.698419 O -3.497841 1.084465 -1.291900 N -4.577545 -0.688485 -2.177374 H -4.543996 -1.702948 -2.285342 C -5.810505 0.010837 -2.063085 H -6.431346 -0.779667 -2.443710 H -5.847660 0.331280 -1.001874 H -5.935603 0.819435 -2.757382 NMA-30water-NPT-pos-1_09654 FINAL SINGLE POINT ENERGY -248.224897600327 Magnitude (Debye) : 3.96684 C -2.296462 -1.008149 -1.739443 H -2.426761 -1.790508 -2.455785 H -2.131178 -1.367258 -0.720992 H -1.452285 -0.348757 -1.917532 C -3.460137 -0.077487 -1.699625 O -3.500540 1.077476 -1.287523 N -4.574333 -0.686752 -2.179961 H -4.585041 -1.709280 -2.284442 C -5.807019 0.022614 -2.066194 H -6.440473 -0.773913 -2.412243 H -5.843717 0.328589 -1.002926 H -5.948880 0.818575 -2.761542 NMA-30water-NPT-pos-1_09655 FINAL SINGLE POINT ENERGY -248.225820386040 Magnitude (Debye) : 3.89400 C -2.288577 -1.009035 -1.745684 H -2.417260 -1.779531 -2.452971 H -2.104386 -1.406322 -0.738672 H -1.442970 -0.368942 -1.894275 C -3.454514 -0.070617 -1.701364 O -3.502973 1.070937 -1.283050 N -4.569689 -0.684833 -2.182696 H -4.626497 -1.707766 -2.283876 C -5.803854 0.033409 -2.068649 H -6.463612 -0.768268 -2.375578 H -5.847307 0.325522 -1.010873 H -5.959592 0.823485 -2.766986 NMA-30water-NPT-pos-1_09656 FINAL SINGLE POINT ENERGY -248.226808651430 Magnitude (Debye) : 3.83751 C -2.280451 -1.008771 -1.750508 H -2.407469 -1.775077 -2.457110 H -2.080558 -1.447405 -0.758051 H -1.426822 -0.388695 -1.876375 C -3.449893 -0.066022 -1.703708 O -3.505088 1.065205 -1.278355 N -4.563915 -0.682706 -2.185649 H -4.665751 -1.697859 -2.283383 C -5.801107 0.042941 -2.070521 H -6.497738 -0.760960 -2.334460 H -5.857481 0.323960 -1.023401 H -5.967786 0.833723 -2.773664 NMA-30water-NPT-pos-1_09657 FINAL SINGLE POINT ENERGY -248.227701149637 Magnitude (Debye) : 3.80418 C -2.272224 -1.007559 -1.753705 H -2.397753 -1.777644 -2.470121 H -2.061295 -1.488824 -0.779493 H -1.402031 -0.405691 -1.864727 C -3.446143 -0.064168 -1.706663 O -3.506836 1.060535 -1.273350 N -4.557402 -0.680238 -2.188864 H -4.700479 -1.681441 -2.283039 C -5.798979 0.050994 -2.072090 H -6.538213 -0.749375 -2.289901 H -5.872897 0.326037 -1.036815 H -5.973403 0.847156 -2.780321 NMA-30water-NPT-pos-1_09658 FINAL SINGLE POINT ENERGY -248.227784119843 Magnitude (Debye) : 3.80073 C -2.263881 -1.005762 -1.755452 H -2.387915 -1.784211 -2.490577 H -2.047799 -1.528950 -0.802926 H -1.369716 -0.419587 -1.859369 C -3.443108 -0.065228 -1.710153 O -3.508177 1.057042 -1.268001 N -4.550578 -0.677212 -2.192360 H -4.728986 -1.662360 -2.283204 C -5.797715 0.057471 -2.073684 H -6.579918 -0.731245 -2.243513 H -5.891890 0.333753 -1.047218 H -5.976340 0.860849 -2.785164 NMA-30water-NPT-pos-1_09659 FINAL SINGLE POINT ENERGY -248.226705765126 Magnitude (Debye) : 3.83189 C -2.255256 -1.003787 -1.756202 H -2.377452 -1.789755 -2.514903 H -2.040787 -1.566381 -0.827775 H -1.333748 -0.431742 -1.859643 C -3.440618 -0.069075 -1.714020 O -3.509080 1.054687 -1.262338 N -4.543877 -0.673402 -2.196148 H -4.750297 -1.645312 -2.284401 C -5.797544 0.062411 -2.075473 H -6.618289 -0.705498 -2.197511 H -5.912483 0.348502 -1.052137 H -5.976602 0.872106 -2.786688 NMA-30water-NPT-pos-1_09660 FINAL SINGLE POINT ENERGY -248.224893544042 Magnitude (Debye) : 3.89759 C -2.246118 -1.001982 -1.756516 H -2.365916 -1.789435 -2.539250 H -2.040463 -1.600078 -0.852986 H -1.299239 -0.444107 -1.864419 C -3.438495 -0.075310 -1.718026 O -3.509525 1.053286 -1.256449 N -4.537724 -0.668683 -2.200233 H -4.763935 -1.634136 -2.287133 C -5.798635 0.065987 -2.077345 H -6.650023 -0.672594 -2.154432 H -5.932352 0.370688 -1.051711 H -5.974418 0.879214 -2.784272 NMA-30water-NPT-pos-1_09661 FINAL SINGLE POINT ENERGY -248.223002136190 Magnitude (Debye) : 3.99056 C -2.236287 -1.000583 -1.756912 H -2.353125 -1.780002 -2.560756 H -2.046564 -1.629459 -0.877147 H -1.270800 -0.458160 -1.872302 C -3.436549 -0.083333 -1.721876 O -3.509489 1.052546 -1.250461 N -4.532524 -0.663128 -2.204629 H -4.769493 -1.630227 -2.291716 C -5.801048 0.068471 -2.078917 H -6.673448 -0.634481 -2.116758 H -5.948908 0.399651 -1.048498 H -5.970252 0.881779 -2.778428 NMA-30water-NPT-pos-1_09662 FINAL SINGLE POINT ENERGY -248.221446918179 Magnitude (Debye) : 4.09640 C -2.225707 -0.999716 -1.757796 H -2.339195 -1.760279 -2.578070 H -2.058455 -1.654391 -0.898711 H -1.251370 -0.474355 -1.881796 C -3.434588 -0.092433 -1.725249 O -3.508937 1.052117 -1.244518 N -4.528649 -0.657017 -2.209354 H -4.766411 -1.632159 -2.298228 C -5.804693 0.070187 -2.079663 H -6.688701 -0.594372 -2.086540 H -5.959603 0.433910 -1.046122 H -5.964749 0.880717 -2.770764 NMA-30water-NPT-pos-1_09663 FINAL SINGLE POINT ENERGY -248.220325656172 Magnitude (Debye) : 4.19691 C -2.214489 -0.999413 -1.759405 H -2.324517 -1.731165 -2.591489 H -2.075250 -1.675065 -0.916314 H -1.241652 -0.491973 -1.891431 C -3.432431 -0.101868 -1.727837 O -3.507823 1.051631 -1.238760 N -4.526393 -0.650752 -2.214416 H -4.754210 -1.636734 -2.306598 C -5.809300 0.071479 -2.079078 H -6.697704 -0.556394 -2.065106 H -5.962367 0.471548 -1.047796 H -5.958621 0.877896 -2.763665 NMA-30water-NPT-pos-1_09664 FINAL SINGLE POINT ENERGY -248.219704446248 Magnitude (Debye) : 4.27491 C -2.202920 -0.999639 -1.761779 H -2.309714 -1.695415 -2.602924 H -2.095937 -1.691774 -0.929131 H -1.239953 -0.509182 -1.899866 C -3.429947 -0.110937 -1.729382 O -3.506098 1.050748 -1.233314 N -4.525926 -0.644727 -2.219807 H -4.732922 -1.640576 -2.316729 C -5.814452 0.072691 -2.076816 H -6.703768 -0.524977 -2.052885 H -5.955959 0.510540 -1.055421 H -5.952513 0.875413 -2.759690 NMA-30water-NPT-pos-1_09665 FINAL SINGLE POINT ENERGY -248.219763635092 Magnitude (Debye) : 4.31801 C -2.191450 -1.000332 -1.764760 H -2.295553 -1.657136 -2.615598 H -2.119447 -1.704705 -0.937157 H -1.242411 -0.523277 -1.905966 C -3.427080 -0.119030 -1.729698 O -3.503711 1.049178 -1.228280 N -4.527265 -0.639231 -2.225487 H -4.703381 -1.641343 -2.328612 C -5.819674 0.074155 -2.072775 H -6.710512 -0.503919 -2.049440 H -5.940143 0.549011 -1.069292 H -5.946895 0.874641 -2.760768 NMA-30water-NPT-pos-1_09666 FINAL SINGLE POINT ENERGY -248.220869049248 Magnitude (Debye) : 4.32050 C -2.180635 -1.001442 -1.768057 H -2.282787 -1.620793 -2.633152 H -2.144658 -1.713858 -0.941254 H -1.243911 -0.531227 -1.908810 C -3.423857 -0.125659 -1.728693 O -3.500620 1.046701 -1.223734 N -4.530262 -0.634404 -2.231381 H -4.667237 -1.638288 -2.342381 C -5.824582 0.076137 -2.067130 H -6.720199 -0.495248 -2.053666 H -5.915667 0.585445 -1.088146 H -5.942039 0.875475 -2.767551 NMA-30water-NPT-pos-1_09667 FINAL SINGLE POINT ENERGY -248.222983026159 Magnitude (Debye) : 4.28352 C -2.171005 -1.002957 -1.771414 H -2.271882 -1.589777 -2.658029 H -2.170387 -1.719158 -0.942942 H -1.239973 -0.530650 -1.907584 C -3.420395 -0.130482 -1.726372 O -3.496796 1.043181 -1.219719 N -4.534634 -0.630234 -2.237384 H -4.626766 -1.632243 -2.358330 C -5.829015 0.078774 -2.060312 H -6.732380 -0.498479 -2.064017 H -5.884108 0.618864 -1.109435 H -5.938136 0.876289 -2.779289 NMA-30water-NPT-pos-1_09668 FINAL SINGLE POINT ENERGY -248.225255513078 Magnitude (Debye) : 4.21399 C -2.162903 -1.004883 -1.774793 H -2.262773 -1.565261 -2.689834 H -2.195399 -1.720687 -0.943972 H -1.229012 -0.520963 -1.901427 C -3.416885 -0.133313 -1.722842 O -3.492234 1.038571 -1.216248 N -4.540019 -0.626608 -2.243375 H -4.584552 -1.625058 -2.376861 C -5.833047 0.082026 -2.052928 H -6.744016 -0.510851 -2.078609 H -5.847584 0.648883 -1.129847 H -5.935436 0.874634 -2.794279 NMA-30water-NPT-pos-1_09669 FINAL SINGLE POINT ENERGY -248.226490750988 Magnitude (Debye) : 4.12193 C -2.156394 -1.007174 -1.778427 H -2.254847 -1.546254 -2.725084 H -2.218479 -1.718898 -0.945871 H -1.213295 -0.503863 -1.889469 C -3.413559 -0.134135 -1.718299 O -3.486952 1.032914 -1.213298 N -4.546014 -0.623388 -2.249229 H -4.543155 -1.618585 -2.398365 C -5.836871 0.085709 -2.045629 H -6.751011 -0.528420 -2.095256 H -5.808407 0.675508 -1.146161 H -5.934314 0.868209 -2.810528 NMA-30water-NPT-pos-1_09670 FINAL SINGLE POINT ENERGY -248.226291622210 Magnitude (Debye) : 4.01732 C -2.151328 -1.009679 -1.782691 H -2.247185 -1.530700 -2.758627 H -2.238535 -1.714707 -0.949623 H -1.197676 -0.482697 -1.871133 C -3.410645 -0.133092 -1.713015 O -3.480974 1.026341 -1.210806 N -4.552196 -0.620487 -2.254829 H -4.504933 -1.613609 -2.423014 C -5.840647 0.089584 -2.038966 H -6.749928 -0.547301 -2.111605 H -5.768825 0.698634 -1.156262 H -5.935222 0.855606 -2.826310 NMA-30water-NPT-pos-1_09671 FINAL SINGLE POINT ENERGY -248.225343449453 Magnitude (Debye) : 3.90851 C -2.147491 -1.012146 -1.787924 H -2.238873 -1.516630 -2.785572 H -2.254713 -1.709440 -0.955565 H -1.187318 -0.461229 -1.846450 C -3.408336 -0.130493 -1.707315 O -3.474323 1.019062 -1.208662 N -4.558139 -0.617910 -2.260077 H -4.472018 -1.609414 -2.450608 C -5.844398 0.093438 -2.033278 H -6.739063 -0.564555 -2.125340 H -5.730971 0.717559 -1.159819 H -5.938599 0.836692 -2.840516 NMA-30water-NPT-pos-1_09672 FINAL SINGLE POINT ENERGY -248.224494601400 Magnitude (Debye) : 3.80308 C -2.144717 -1.014277 -1.794306 H -2.229217 -1.502798 -2.802650 H -2.266476 -1.704663 -0.963487 H -1.185984 -0.442628 -1.816141 C -3.406773 -0.126789 -1.701569 O -3.467020 1.011361 -1.206721 N -4.563430 -0.615718 -2.264896 H -4.446294 -1.604256 -2.480592 C -5.847975 0.097129 -2.028677 H -6.718834 -0.578677 -2.134394 H -5.696904 0.730959 -1.158173 H -5.944795 0.812659 -2.852817 NMA-30water-NPT-pos-1_09673 FINAL SINGLE POINT ENERGY -248.224181862012 Magnitude (Debye) : 3.70871 C -2.142943 -1.015778 -1.801801 H -2.217811 -1.488881 -2.808873 H -2.273630 -1.701922 -0.972890 H -1.195298 -0.428896 -1.781470 C -3.406042 -0.122548 -1.696173 O -3.459089 1.003581 -1.204805 N -4.567706 -0.613963 -2.269227 H -4.429273 -1.596365 -2.512204 C -5.851072 0.100582 -2.025096 H -6.691728 -0.589797 -2.137104 H -5.668559 0.737389 -1.153551 H -5.954029 0.785813 -2.863645 NMA-30water-NPT-pos-1_09674 FINAL SINGLE POINT ENERGY -248.224236339636 Magnitude (Debye) : 3.63310 C -2.142225 -1.016410 -1.810137 H -2.204528 -1.475487 -2.805785 H -2.276303 -1.702469 -0.983293 H -1.214590 -0.420611 -1.743975 C -3.406176 -0.118413 -1.691529 O -3.450558 0.996104 -1.202718 N -4.570678 -0.612624 -2.273016 H -4.421873 -1.584834 -2.544718 C -5.853273 0.103774 -2.022382 H -6.661888 -0.599607 -2.132309 H -5.647552 0.735950 -1.148124 H -5.966393 0.759080 -2.873929 NMA-30water-NPT-pos-1_09675 FINAL SINGLE POINT ENERGY -248.224387631480 Magnitude (Debye) : 3.58362 C -2.142740 -1.016025 -1.818818 H -2.189444 -1.464053 -2.797403 H -2.274900 -1.707051 -0.994499 H -1.241046 -0.416869 -1.705163 C -3.407165 -0.115038 -1.688019 O -3.441462 0.989315 -1.200265 N -4.572166 -0.611580 -2.276208 H -4.424277 -1.570041 -2.577683 C -5.854153 0.106700 -2.020394 H -6.634209 -0.610834 -2.119355 H -5.634948 0.726765 -1.143305 H -5.981874 0.735294 -2.884571 NMA-30water-NPT-pos-1_09676 FINAL SINGLE POINT ENERGY -248.224899706591 Magnitude (Debye) : 3.56666 C -2.144759 -1.014592 -1.827207 H -2.172709 -1.456535 -2.789527 H -2.270073 -1.715844 -1.006699 H -1.270209 -0.415466 -1.666227 C -3.408978 -0.113021 -1.685978 O -3.431855 0.983555 -1.197286 N -4.572120 -0.610618 -2.278748 H -4.435936 -1.553560 -2.611073 C -5.853425 0.109318 -2.019107 H -6.612868 -0.626038 -2.098012 H -5.631101 0.711164 -1.139389 H -6.000374 0.716447 -2.895796 NMA-30water-NPT-pos-1_09677 FINAL SINGLE POINT ENERGY -248.226545705090 Magnitude (Debye) : 3.58639 C -2.148581 -1.012205 -1.834695 H -2.154387 -1.454625 -2.787923 H -2.262689 -1.728530 -1.020408 H -1.297078 -0.413570 -1.627941 C -3.411570 -0.112821 -1.685657 O -3.421816 0.979074 -1.193673 N -4.570625 -0.609485 -2.280589 H -4.455722 -1.537546 -2.645218 C -5.851085 0.111460 -2.018662 H -6.599730 -0.646051 -2.068412 H -5.635617 0.691554 -1.135491 H -6.021697 0.703235 -2.906736 NMA-30water-NPT-pos-1_09678 FINAL SINGLE POINT ENERGY -248.229519471892 Magnitude (Debye) : 3.64378 C -2.154394 -1.009073 -1.840917 H -2.134382 -1.458590 -2.795638 H -2.253765 -1.744451 -1.036270 H -1.317832 -0.408922 -1.590880 C -3.414878 -0.114687 -1.687195 O -3.411438 0.975977 -1.189397 N -4.567877 -0.607961 -2.281721 H -4.482181 -1.523681 -2.680468 C -5.847429 0.112787 -2.019312 H -6.593695 -0.669107 -2.031176 H -5.647459 0.670992 -1.129891 H -6.045497 0.695105 -2.915547 NMA-30water-NPT-pos-1_09679 FINAL SINGLE POINT ENERGY -248.232707971582 Magnitude (Debye) : 3.73634 C -2.162127 -1.005471 -1.845856 H -2.112625 -1.466530 -2.811300 H -2.244391 -1.762751 -1.054851 H -1.331345 -0.401009 -1.555946 C -3.418796 -0.118612 -1.690582 O -3.400812 0.974197 -1.184506 N -4.564139 -0.605944 -2.282196 H -4.513721 -1.512141 -2.716642 C -5.842933 0.112871 -2.021269 H -6.591544 -0.691497 -1.987670 H -5.665202 0.652441 -1.120890 H -6.071236 0.690716 -2.920033 NMA-30water-NPT-pos-1_09680 FINAL SINGLE POINT ENERGY -248.234552807932 Magnitude (Debye) : 3.85859 C -2.171414 -1.001676 -1.849749 H -2.089396 -1.474867 -2.830104 H -2.235634 -1.782483 -1.076477 H -1.339349 -0.391280 -1.524676 C -3.423151 -0.124327 -1.695658 O -3.390021 0.973499 -1.179119 N -4.559729 -0.603482 -2.282150 H -4.548601 -1.501312 -2.752646 C -5.838071 0.111346 -2.024520 H -6.589505 -0.709158 -1.940085 H -5.687334 0.637956 -1.108025 H -6.098219 0.688514 -2.918409 NMA-30water-NPT-pos-1_09681 FINAL SINGLE POINT ENERGY -248.234205163417 Magnitude (Debye) : 4.00269 C -2.181691 -0.997928 -1.852893 H -2.065468 -1.479651 -2.846430 H -2.228481 -1.802699 -1.101142 H -1.345169 -0.382265 -1.498983 C -3.427706 -0.131349 -1.702123 O -3.379141 0.973521 -1.173411 N -4.555018 -0.600730 -2.281799 H -4.584817 -1.488589 -2.786617 C -5.833214 0.108039 -2.028730 H -6.584518 -0.719071 -1.891196 H -5.712370 0.628239 -1.092875 H -6.125693 0.687196 -2.909876 NMA-30water-NPT-pos-1_09682 FINAL SINGLE POINT ENERGY -248.232095897256 Magnitude (Debye) : 4.15774 C -2.192340 -0.994424 -1.855533 H -2.041957 -1.477693 -2.855993 H -2.223802 -1.822555 -1.128462 H -1.352119 -0.376385 -1.480537 C -3.432166 -0.139039 -1.709578 O -3.368245 0.973832 -1.167586 N -4.550424 -0.597868 -2.281396 H -4.620086 -1.471684 -2.816516 C -5.828596 0.102989 -2.033287 H -6.574860 -0.719992 -1.843931 H -5.738720 0.622879 -1.078765 H -6.152971 0.685975 -2.894858 NMA-30water-NPT-pos-1_09683 FINAL SINGLE POINT ENERGY -248.229033191757 Magnitude (Debye) : 4.30970 C -2.202814 -0.991329 -1.857822 H -2.020028 -1.467123 -2.856830 H -2.222324 -1.841406 -1.157693 H -1.362416 -0.375158 -1.470224 C -3.436194 -0.146690 -1.717557 O -3.357403 0.973991 -1.161853 N -4.546379 -0.595027 -2.281181 H -4.652022 -1.449656 -2.840825 C -5.824328 0.096408 -2.037445 H -6.560355 -0.712678 -1.800911 H -5.764516 0.621038 -1.069511 H -6.179533 0.684644 -2.874908 NMA-30water-NPT-pos-1_09684 FINAL SINGLE POINT ENERGY -248.225532878012 Magnitude (Debye) : 4.44281 C -2.212703 -0.988787 -1.859826 H -2.000619 -1.447552 -2.849546 H -2.224622 -1.858875 -1.187797 H -1.376696 -0.378869 -1.467860 C -3.439448 -0.153603 -1.725580 O -3.346683 0.973597 -1.156413 N -4.543287 -0.592251 -2.281339 H -4.678451 -1.423386 -2.859092 C -5.820424 0.088639 -2.040516 H -6.542376 -0.699811 -1.764067 H -5.787638 0.622085 -1.068099 H -6.205053 0.683424 -2.852346 NMA-30water-NPT-pos-1_09685 FINAL SINGLE POINT ENERGY -248.221704819692 Magnitude (Debye) : 4.54273 C -2.221784 -0.986920 -1.861536 H -1.984217 -1.420041 -2.837265 H -2.231103 -1.874871 -1.217581 H -1.393900 -0.386533 -1.472095 C -3.441644 -0.159150 -1.733206 O -3.336172 0.972328 -1.151446 N -4.541496 -0.589484 -2.281976 H -4.697765 -1.395523 -2.872216 C -5.816858 0.080121 -2.042017 H -6.523665 -0.685642 -1.734367 H -5.805934 0.625931 -1.075850 H -6.229316 0.682621 -2.829720 NMA-30water-NPT-pos-1_09686 FINAL SINGLE POINT ENERGY -248.217750338884 Magnitude (Debye) : 4.59999 C -2.230042 -0.985841 -1.862884 H -1.970730 -1.386866 -2.825244 H -2.242007 -1.889535 -1.245879 H -1.411435 -0.396071 -1.480489 C -3.442604 -0.162825 -1.740075 O -3.325977 0.969966 -1.147109 N -4.541256 -0.586588 -2.283119 H -4.709121 -1.369965 -2.882341 C -5.813622 0.071348 -2.041765 H -6.507797 -0.675217 -1.711761 H -5.817515 0.633072 -1.092151 H -6.252045 0.682204 -2.809231 NMA-30water-NPT-pos-1_09687 FINAL SINGLE POINT ENERGY -248.214904963885 Magnitude (Debye) : 4.61199 C -2.237619 -0.985662 -1.863780 H -1.959590 -1.350915 -2.819723 H -2.257366 -1.903126 -1.271766 H -1.425759 -0.404805 -1.489861 C -3.442290 -0.164277 -1.745935 O -3.316219 0.966398 -1.143523 N -4.542688 -0.583400 -2.284738 H -4.712374 -1.350793 -2.892199 C -5.810792 0.062789 -2.039860 H -6.498080 -0.673002 -1.695500 H -5.821010 0.644428 -1.114643 H -6.272729 0.681498 -2.792383 NMA-30water-NPT-pos-1_09688 FINAL SINGLE POINT ENERGY -248.214881204555 Magnitude (Debye) : 4.58209 C -2.244680 -0.986498 -1.864208 H -1.950249 -1.314685 -2.825682 H -2.276976 -1.915884 -1.294749 H -1.433601 -0.410398 -1.497013 C -3.440798 -0.163331 -1.750654 O -3.307013 0.961613 -1.140758 N -4.545776 -0.579818 -2.286804 H -4.707730 -1.340746 -2.903885 C -5.808582 0.054772 -2.036576 H -6.496154 -0.681244 -1.684785 H -5.815718 0.660995 -1.139798 H -6.290596 0.679197 -2.779962 NMA-30water-NPT-pos-1_09689 FINAL SINGLE POINT ENERGY -248.217816791818 Magnitude (Debye) : 4.51660 C -2.251219 -0.988442 -1.864341 H -1.942894 -1.279413 -2.844304 H -2.300358 -1.927930 -1.314847 H -1.433522 -0.412028 -1.499671 C -3.438332 -0.159990 -1.754212 O -3.298442 0.955693 -1.138829 N -4.550359 -0.575887 -2.289353 H -4.695385 -1.339944 -2.917673 C -5.807345 0.047407 -2.032205 H -6.501134 -0.699001 -1.679277 H -5.801658 0.683307 -1.163928 H -6.304780 0.673694 -2.772250 NMA-30water-NPT-pos-1_09690 FINAL SINGLE POINT ENERGY -248.221888529876 Magnitude (Debye) : 4.42268 C -2.256968 -0.991497 -1.864550 H -1.938735 -1.245118 -2.872190 H -2.326773 -1.939246 -1.332535 H -1.426812 -0.411014 -1.497081 C -3.435167 -0.154435 -1.756693 O -3.290555 0.948807 -1.137687 N -4.556147 -0.571800 -2.292497 H -4.675531 -1.345826 -2.931786 C -5.807492 0.040642 -2.026944 H -6.510064 -0.722628 -1.678987 H -5.779524 0.710806 -1.184400 H -6.314576 0.663554 -2.769281 NMA-30water-NPT-pos-1_09691 FINAL SINGLE POINT ENERGY -248.225211091017 Magnitude (Debye) : 4.30801 C -2.261495 -0.995538 -1.865290 H -1.939471 -1.211449 -2.903108 H -2.355286 -1.949708 -1.348587 H -1.416903 -0.410325 -1.489831 C -3.431607 -0.147013 -1.758268 O -3.283360 0.941206 -1.137223 N -4.562727 -0.567820 -2.296365 H -4.648692 -1.354410 -2.943329 C -5.809362 0.034393 -2.020855 H -6.519275 -0.747329 -1.683736 H -5.750619 0.741402 -1.200469 H -6.319657 0.647920 -2.770988 NMA-30water-NPT-pos-1_09692 FINAL SINGLE POINT ENERGY -248.227330113148 Magnitude (Debye) : 4.18122 C -2.264402 -1.000336 -1.866954 H -1.946449 -1.178443 -2.930648 H -2.384854 -1.959150 -1.363894 H -1.407799 -0.413367 -1.479196 C -3.427943 -0.138220 -1.759171 O -3.276830 0.933221 -1.137271 N -4.569577 -0.564178 -2.301023 H -4.616011 -1.361882 -2.949599 C -5.813106 0.028641 -2.013916 H -6.525694 -0.768728 -1.692711 H -5.716818 0.771651 -1.213191 H -6.320163 0.626736 -2.777252 NMA-30water-NPT-pos-1_09693 FINAL SINGLE POINT ENERGY -248.228717073252 Magnitude (Debye) : 4.05166 C -2.265477 -1.005626 -1.869788 H -1.960128 -1.146747 -2.950060 H -2.414432 -1.967423 -1.379309 H -1.402683 -0.422911 -1.466497 C -3.424432 -0.128681 -1.759690 O -3.270911 0.925253 -1.137621 N -4.576128 -0.560999 -2.306434 H -4.579269 -1.365724 -2.949032 C -5.818645 0.023451 -2.006107 H -6.527596 -0.783876 -1.704352 H -5.680503 0.797596 -1.224512 H -6.316694 0.600733 -2.787889 NMA-30water-NPT-pos-1_09694 FINAL SINGLE POINT ENERGY -248.229701847333 Magnitude (Debye) : 3.92918 C -2.264769 -1.011163 -1.873882 H -1.979936 -1.117475 -2.959074 H -2.443080 -1.974447 -1.395568 H -1.403177 -0.440511 -1.452722 C -3.421300 -0.119113 -1.760148 O -3.265547 0.917763 -1.138031 N -4.581841 -0.558284 -2.312454 H -4.540680 -1.365237 -2.941633 C -5.825707 0.018939 -1.997515 H -6.524891 -0.791703 -1.716477 H -5.644404 0.815816 -1.236236 H -6.310200 0.571234 -2.802574 NMA-30water-NPT-pos-1_09695 FINAL SINGLE POINT ENERGY -248.229807814189 Magnitude (Debye) : 3.82407 C -2.262588 -1.016773 -1.879174 H -2.004338 -1.091954 -2.958186 H -2.470042 -1.980276 -1.413233 H -1.409115 -0.466321 -1.438333 C -3.418749 -0.110268 -1.760888 O -3.260695 0.911243 -1.138249 N -4.586281 -0.555902 -2.318852 H -4.502579 -1.361623 -2.928955 C -5.833884 0.015239 -1.988389 H -6.519086 -0.793108 -1.726509 H -5.611318 0.824240 -1.249344 H -6.301798 0.539830 -2.820688 NMA-30water-NPT-pos-1_09696 FINAL SINGLE POINT ENERGY -248.228376253624 Magnitude (Debye) : 3.74711 C -2.259466 -1.022373 -1.885454 H -2.031007 -1.071462 -2.950681 H -2.494816 -1.985138 -1.432671 H -1.418624 -0.499154 -1.423173 C -3.416958 -0.102854 -1.762232 O -3.256332 0.906165 -1.138037 N -4.589152 -0.553628 -2.325348 H -4.467092 -1.357629 -2.913686 C -5.842704 0.012483 -1.979158 H -6.512947 -0.790701 -1.731776 H -5.583778 0.822574 -1.263697 H -6.292580 0.508041 -2.841116 NMA-30water-NPT-pos-1_09697 FINAL SINGLE POINT ENERGY -248.225359591450 Magnitude (Debye) : 3.70824 C -2.256074 -1.027965 -1.892387 H -2.057112 -1.056965 -2.942244 H -2.517175 -1.989475 -1.454041 H -1.428529 -0.536785 -1.406511 C -3.416060 -0.097448 -1.764428 O -3.252447 0.902913 -1.137201 N -4.590296 -0.551211 -2.331659 H -4.435945 -1.356584 -2.898790 C -5.851693 0.010742 -1.970396 H -6.509713 -0.788019 -1.729913 H -5.563696 0.812427 -1.277986 H -6.283488 0.477091 -2.862157 NMA-30water-NPT-pos-1_09698 FINAL SINGLE POINT ENERGY -248.222187706321 Magnitude (Debye) : 3.71450 C -2.253094 -1.033605 -1.899575 H -2.079786 -1.048933 -2.939551 H -2.537152 -1.993940 -1.477307 H -1.435241 -0.576587 -1.387377 C -3.416110 -0.094401 -1.767596 O -3.249036 0.901716 -1.135624 N -4.589657 -0.548476 -2.337571 H -4.410549 -1.360941 -2.886380 C -5.860462 0.009920 -1.962744 H -6.511856 -0.788126 -1.719347 H -5.552068 0.797174 -1.289863 H -6.275336 0.447869 -2.881665 NMA-30water-NPT-pos-1_09699 FINAL SINGLE POINT ENERGY -248.220553666509 Magnitude (Debye) : 3.76650 C -2.251052 -1.039335 -1.906712 H -2.096719 -1.047272 -2.947572 H -2.554976 -1.999334 -1.502271 H -1.436135 -0.616408 -1.365297 C -3.417069 -0.093794 -1.771699 O -3.246101 0.902597 -1.133286 N -4.587251 -0.545405 -2.342984 H -4.392235 -1.371048 -2.876937 C -5.868791 0.009669 -1.956796 H -6.519846 -0.792089 -1.699738 H -5.548870 0.781388 -1.296338 H -6.268914 0.421026 -2.897445 NMA-30water-NPT-pos-1_09700 FINAL SINGLE POINT ENERGY -248.220820154762 Magnitude (Debye) : 3.85765 C -2.250183 -1.045130 -1.913719 H -2.106546 -1.051447 -2.966813 H -2.570953 -2.006444 -1.528648 H -1.430795 -0.655226 -1.341119 C -3.418780 -0.095424 -1.776533 O -3.243646 0.905376 -1.130273 N -4.583143 -0.542137 -2.347896 H -4.382308 -1.385057 -2.869416 C -5.876611 0.009417 -1.952964 H -6.531766 -0.798455 -1.672113 H -5.553329 0.769648 -1.294673 H -6.265067 0.397129 -2.907759 NMA-30water-NPT-pos-1_09701 FINAL SINGLE POINT ENERGY -248.222029070795 Magnitude (Debye) : 3.97684 C -2.250424 -1.050910 -1.920748 H -2.108823 -1.060637 -2.992975 H -2.585336 -2.015800 -1.556144 H -1.421212 -0.693101 -1.317240 C -3.420967 -0.098856 -1.781750 O -3.241673 0.909692 -1.126760 N -4.577466 -0.538882 -2.352343 H -4.381767 -1.399974 -2.862089 C -5.883881 0.008579 -1.951348 H -6.544131 -0.804163 -1.638606 H -5.564584 0.764847 -1.283686 H -6.264714 0.376773 -2.911765 NMA-30water-NPT-pos-1_09702 FINAL SINGLE POINT ENERGY -248.223167514277 Magnitude (Debye) : 4.11216 C -2.251532 -1.056604 -1.928036 H -2.103753 -1.073830 -3.019347 H -2.598236 -2.027454 -1.584518 H -1.410797 -0.730544 -1.296935 C -3.423265 -0.103493 -1.786913 O -3.240179 0.915076 -1.122986 N -4.570450 -0.535825 -2.356350 H -4.390952 -1.412974 -2.853439 C -5.890466 0.006780 -1.951674 H -6.553223 -0.806098 -1.601945 H -5.582286 0.766976 -1.264780 H -6.268814 0.360616 -2.909768 NMA-30water-NPT-pos-1_09703 FINAL SINGLE POINT ENERGY -248.223849578374 Magnitude (Debye) : 4.25304 C -2.253233 -1.062222 -1.935774 H -2.091949 -1.089862 -3.039671 H -2.609620 -2.040896 -1.613590 H -1.402998 -0.767873 -1.283301 C -3.425269 -0.108673 -1.791559 O -3.239171 0.921015 -1.119221 N -4.562457 -0.533068 -2.359911 H -4.409378 -1.422337 -2.842689 C -5.896119 0.003941 -1.953366 H -6.556157 -0.802267 -1.564924 H -5.606546 0.773416 -1.241775 H -6.278290 0.349307 -2.903175 NMA-30water-NPT-pos-1_09704 FINAL SINGLE POINT ENERGY -248.224355246350 Magnitude (Debye) : 4.38932 C -2.255321 -1.067874 -1.944058 H -2.074285 -1.107465 -3.049843 H -2.619396 -2.055164 -1.643189 H -1.400280 -0.804909 -1.278413 C -3.426590 -0.113750 -1.795258 O -3.238669 0.927025 -1.115740 N -4.553983 -0.530600 -2.363001 H -4.435797 -1.427837 -2.829955 C -5.900564 0.000219 -1.955732 H -6.551422 -0.792358 -1.529982 H -5.637317 0.780485 -1.219596 H -6.293864 0.343308 -2.894037 NMA-30water-NPT-pos-1_09705 FINAL SINGLE POINT ENERGY -248.225024543404 Magnitude (Debye) : 4.51038 C -2.257702 -1.073737 -1.952894 H -2.051761 -1.125345 -3.048512 H -2.627545 -2.069121 -1.673080 H -1.403605 -0.840957 -1.282863 C -3.426899 -0.118162 -1.797669 O -3.238710 0.932684 -1.112793 N -4.545609 -0.528314 -2.365588 H -4.468417 -1.430650 -2.816088 C -5.903576 -0.004084 -1.958178 H -6.539052 -0.777850 -1.498867 H -5.673848 0.785020 -1.202786 H -6.315787 0.342625 -2.884246 NMA-30water-NPT-pos-1_09706 FINAL SINGLE POINT ENERGY -248.225632403040 Magnitude (Debye) : 4.60505 C -2.260408 -1.080015 -1.962202 H -2.025341 -1.142269 -3.037141 H -2.634234 -2.081766 -1.702899 H -1.412251 -0.874932 -1.295564 C -3.425950 -0.121482 -1.798561 O -3.239328 0.937661 -1.110577 N -4.537924 -0.526038 -2.367640 H -4.505200 -1.432747 -2.802281 C -5.905019 -0.008584 -1.960362 H -6.520511 -0.761822 -1.472433 H -5.714519 0.785304 -1.194512 H -6.343519 0.346543 -2.874700 NMA-30water-NPT-pos-1_09707 FINAL SINGLE POINT ENERGY -248.225403964407 Magnitude (Debye) : 4.66310 C -2.263591 -1.086877 -1.971834 H -1.995778 -1.157170 -3.019777 H -2.639872 -2.092498 -1.732143 H -1.423880 -0.905554 -1.313787 C -3.423610 -0.123438 -1.797832 O -3.240549 0.941714 -1.109230 N -4.531453 -0.523607 -2.369149 H -4.544093 -1.435862 -2.789511 C -5.904867 -0.012870 -1.962257 H -6.498318 -0.748460 -1.450607 H -5.756984 0.781401 -1.196092 H -6.375579 0.353515 -2.864992 NMA-30water-NPT-pos-1_09708 FINAL SINGLE POINT ENERGY -248.224135023125 Magnitude (Debye) : 4.67749 C -2.267491 -1.094420 -1.981585 H -1.963508 -1.169218 -3.002265 H -2.645093 -2.101256 -1.760232 H -1.434982 -0.931596 -1.333540 C -3.419863 -0.123923 -1.795516 O -3.242374 0.944688 -1.108823 N -4.526599 -0.520931 -2.370143 H -4.583105 -1.440480 -2.778067 C -5.903210 -0.016591 -1.964083 H -6.475310 -0.742117 -1.432723 H -5.798478 0.775111 -1.206863 H -6.409713 0.361332 -2.853850 NMA-30water-NPT-pos-1_09709 FINAL SINGLE POINT ENERGY -248.222628009179 Magnitude (Debye) : 4.64629 C -2.272330 -1.102645 -1.991250 H -1.928836 -1.177795 -2.990515 H -2.650646 -2.108492 -1.786593 H -1.441973 -0.952190 -1.350528 C -3.414809 -0.122984 -1.791772 O -3.244773 0.946511 -1.109362 N -4.523620 -0.518013 -2.370677 H -4.620197 -1.445546 -2.767480 C -5.900244 -0.019568 -1.966161 H -6.453628 -0.746001 -1.418235 H -5.836210 0.769610 -1.224343 H -6.443343 0.367506 -2.840016 NMA-30water-NPT-pos-1_09710 FINAL SINGLE POINT ENERGY -248.222005653011 Magnitude (Debye) : 4.57353 C -2.278136 -1.111452 -2.000687 H -1.892537 -1.182358 -2.988048 H -2.657243 -2.115006 -1.810772 H -1.442810 -0.967128 -1.361589 C -3.408646 -0.120799 -1.786856 O -3.247669 0.947179 -1.110801 N -4.522612 -0.514907 -2.370802 H -4.653242 -1.449118 -2.756867 C -5.896251 -0.021864 -1.968728 H -6.433891 -0.760963 -1.407460 H -5.867760 0.768651 -1.244858 H -6.474067 0.369718 -2.823039 NMA-30water-NPT-pos-1_09711 FINAL SINGLE POINT ENERGY -248.222323244790 Magnitude (Debye) : 4.46806 C -2.284600 -1.120663 -2.009863 H -1.856535 -1.182364 -2.994402 H -2.665404 -2.121672 -1.832508 H -1.438236 -0.976996 -1.365843 C -3.401653 -0.117656 -1.781100 O -3.250939 0.946762 -1.113046 N -4.523512 -0.511653 -2.370542 H -4.680200 -1.449459 -2.745458 C -5.891543 -0.023739 -1.971801 H -6.415188 -0.785173 -1.401698 H -5.891376 0.775250 -1.264709 H -6.500092 0.366194 -2.803680 NMA-30water-NPT-pos-1_09712 FINAL SINGLE POINT ENERGY -248.222786069152 Magnitude (Debye) : 4.34219 C -2.291123 -1.130052 -2.018811 H -1.823939 -1.177390 -3.005811 H -2.675348 -2.129141 -1.851781 H -1.431547 -0.983045 -1.364659 C -3.394182 -0.113930 -1.774895 O -3.254439 0.945401 -1.115969 N -4.526123 -0.508221 -2.369888 H -4.699423 -1.445938 -2.732974 C -5.886413 -0.025482 -1.975134 H -6.395868 -0.814864 -1.402573 H -5.906051 0.790261 -1.281545 H -6.520491 0.355953 -2.783906 NMA-30water-NPT-pos-1_09713 FINAL SINGLE POINT ENERGY -248.222825486167 Magnitude (Debye) : 4.21022 C -2.297030 -1.139381 -2.027563 H -1.798247 -1.167359 -3.017439 H -2.686950 -2.137576 -1.868806 H -1.427051 -0.986870 -1.360563 C -3.386646 -0.110068 -1.768674 O -3.258025 0.943314 -1.119415 N -4.530146 -0.504499 -2.368813 H -4.709918 -1.439416 -2.719773 C -5.881104 -0.027265 -1.978283 H -6.374511 -0.845608 -1.411127 H -5.911395 0.811736 -1.295059 H -6.535278 0.338888 -2.766555 NMA-30water-NPT-pos-1_09714 FINAL SINGLE POINT ENERGY -248.222660788873 Magnitude (Debye) : 4.08652 C -2.301792 -1.148435 -2.036098 H -1.782365 -1.152632 -3.025357 H -2.699773 -2.146549 -1.883990 H -1.428434 -0.990074 -1.356040 C -3.379490 -0.106568 -1.762893 O -3.261566 0.940780 -1.123207 N -4.535208 -0.500313 -2.367292 H -4.711452 -1.432107 -2.706765 C -5.875799 -0.029092 -1.980743 H -6.350559 -0.873476 -1.427218 H -5.907539 0.835621 -1.306551 H -6.545210 0.315669 -2.754758 NMA-30water-NPT-pos-1_09715 FINAL SINGLE POINT ENERGY -248.222872290566 Magnitude (Debye) : 3.98376 C -2.305148 -1.157031 -2.044325 H -1.777935 -1.133945 -3.027561 H -2.713153 -2.155150 -1.897854 H -1.437793 -0.994036 -1.352772 C -3.373160 -0.103936 -1.758001 O -3.264950 0.938122 -1.127149 N -4.540875 -0.495482 -2.365324 H -4.704441 -1.426842 -2.695108 C -5.870623 -0.030851 -1.982115 H -6.324527 -0.895812 -1.449353 H -5.895156 0.857274 -1.317870 H -6.551314 0.287469 -2.751181 NMA-30water-NPT-pos-1_09716 FINAL SINGLE POINT ENERGY -248.223752433615 Magnitude (Debye) : 3.91136 C -2.307141 -1.165028 -2.052090 H -1.785017 -1.112241 -3.024296 H -2.726342 -2.162287 -1.910967 H -1.455292 -0.999765 -1.351317 C -3.368065 -0.102640 -1.754410 O -3.268083 0.935662 -1.131044 N -4.546688 -0.489912 -2.362959 H -4.689697 -1.425830 -2.685739 C -5.865680 -0.032363 -1.982230 H -6.297940 -0.911619 -1.474844 H -5.875499 0.872840 -1.330519 H -6.554245 0.255617 -2.757277 NMA-30water-NPT-pos-1_09717 FINAL SINGLE POINT ENERGY -248.224684934489 Magnitude (Debye) : 3.87463 C -2.308092 -1.172318 -2.059179 H -1.802045 -1.088459 -3.018020 H -2.738665 -2.167053 -1.923887 H -1.479202 -1.007843 -1.351042 C -3.364552 -0.103046 -1.752445 O -3.270886 0.933681 -1.134714 N -4.552188 -0.483681 -2.360320 H -4.668207 -1.429384 -2.678944 C -5.861087 -0.033440 -1.981204 H -6.273080 -0.921570 -1.500168 H -5.850354 0.880100 -1.345165 H -6.553796 0.221355 -2.772783 NMA-30water-NPT-pos-1_09718 FINAL SINGLE POINT ENERGY -248.224649820455 Magnitude (Debye) : 3.87504 C -2.308537 -1.178825 -2.065344 H -1.826098 -1.063322 -3.012953 H -2.749656 -2.169044 -1.937115 H -1.506211 -1.018404 -1.350248 C -3.362880 -0.105351 -1.752304 O -3.273293 0.932372 -1.138027 N -4.556926 -0.477069 -2.357601 H -4.641132 -1.435521 -2.674262 C -5.856980 -0.033948 -1.979410 H -6.252556 -0.927611 -1.521522 H -5.821867 0.878875 -1.361447 H -6.548885 0.185826 -2.795741 NMA-30water-NPT-pos-1_09719 FINAL SINGLE POINT ENERGY -248.223541505667 Magnitude (Debye) : 3.91104 C -2.309092 -1.184486 -2.070359 H -1.853637 -1.037233 -3.013848 H -2.759141 -2.168522 -1.951065 H -1.532108 -1.031206 -1.346627 C -3.363197 -0.109543 -1.754015 O -3.275235 0.931803 -1.140913 N -4.560463 -0.470495 -2.355017 H -4.609972 -1.440818 -2.670822 C -5.853491 -0.033893 -1.977378 H -6.238694 -0.932038 -1.535532 H -5.792288 0.871119 -1.377954 H -6.538063 0.150216 -2.823039 NMA-30water-NPT-pos-1_09720 FINAL SINGLE POINT ENERGY -248.222124075693 Magnitude (Debye) : 3.97860 C -2.310264 -1.189222 -2.074121 H -1.881658 -1.010456 -3.023859 H -2.767254 -2.166414 -1.966048 H -1.552928 -1.045820 -1.338179 C -3.365533 -0.115384 -1.757428 O -3.276648 0.931910 -1.143371 N -4.562395 -0.464404 -2.352760 H -4.576661 -1.441937 -2.667853 C -5.850727 -0.033506 -1.975669 H -6.232911 -0.936294 -1.539969 H -5.763713 0.860613 -1.392449 H -6.520222 0.115853 -2.851209 NMA-30water-NPT-pos-1_09721 FINAL SINGLE POINT ENERGY -248.221101714622 Magnitude (Debye) : 4.07093 C -2.312283 -1.192900 -2.076723 H -1.908619 -0.983576 -3.042561 H -2.774360 -2.164104 -1.982280 H -1.566302 -1.061878 -1.324411 C -3.369799 -0.122446 -1.762232 O -3.277475 0.932517 -1.145471 N -4.562409 -0.459172 -2.350967 H -4.543461 -1.436938 -2.665116 C -5.848766 -0.033227 -1.974746 H -6.235325 -0.940091 -1.534190 H -5.737891 0.851973 -1.402479 H -6.495159 0.084195 -2.877163 NMA-30water-NPT-pos-1_09722 FINAL SINGLE POINT ENERGY -248.220235147919 Magnitude (Debye) : 4.17905 C -2.315077 -1.195334 -2.078408 H -1.934343 -0.957800 -3.065866 H -2.780879 -2.163026 -1.999893 H -1.572221 -1.079188 -1.307060 C -3.375792 -0.130158 -1.767991 O -3.277690 0.933378 -1.147333 N -4.560348 -0.455047 -2.349714 H -4.512700 -1.425987 -2.663102 C -5.847648 -0.033555 -1.974867 H -6.244805 -0.941495 -1.519091 H -5.716233 0.848928 -1.406423 H -6.463843 0.056698 -2.898737 NMA-30water-NPT-pos-1_09723 FINAL SINGLE POINT ENERGY -248.218979009547 Magnitude (Debye) : 4.29367 C -2.318399 -1.196351 -2.079441 H -1.959124 -0.934754 -3.087978 H -2.787045 -2.164131 -2.018939 H -1.572678 -1.097634 -1.289671 C -3.383189 -0.137891 -1.774193 O -3.277299 0.934218 -1.149109 N -4.556258 -0.452130 -2.349013 H -4.486469 -1.411423 -2.663028 C -5.847332 -0.034823 -1.976014 H -6.259380 -0.937838 -1.496687 H -5.699986 0.852608 -1.404487 H -6.428411 0.034668 -2.915023 NMA-30water-NPT-pos-1_09724 FINAL SINGLE POINT ENERGY -248.217044781036 Magnitude (Debye) : 4.40712 C -2.322001 -1.195882 -2.080018 H -1.982942 -0.915974 -3.103691 H -2.792735 -2.167461 -2.039375 H -1.570525 -1.116968 -1.276309 C -3.391540 -0.145018 -1.780290 O -3.276337 0.934773 -1.150945 N -4.550398 -0.450404 -2.348838 H -4.466366 -1.397161 -2.666611 C -5.847659 -0.037075 -1.977904 H -6.276760 -0.926817 -1.469574 H -5.690333 0.861188 -1.398872 H -6.391932 0.019124 -2.926491 NMA-30water-NPT-pos-1_09725 FINAL SINGLE POINT ENERGY -248.214983022433 Magnitude (Debye) : 4.51329 C -2.325745 -1.194013 -2.080261 H -2.005167 -0.902467 -3.109789 H -2.797459 -2.172091 -2.061022 H -1.568355 -1.136703 -1.270288 C -3.400285 -0.150980 -1.785737 O -3.274869 0.934822 -1.152967 N -4.543235 -0.449804 -2.349159 H -4.453406 -1.387322 -2.675588 C -5.848380 -0.040112 -1.980101 H -6.294807 -0.907245 -1.440457 H -5.688231 0.871139 -1.392908 H -6.357988 0.010699 -2.934806 NMA-30water-NPT-pos-1_09726 FINAL SINGLE POINT ENERGY -248.213678879105 Magnitude (Debye) : 4.60573 C -2.329632 -1.190969 -2.080228 H -2.024614 -0.894469 -3.105559 H -2.800557 -2.176460 -2.083525 H -1.567810 -1.156144 -1.273413 C -3.408781 -0.155331 -1.790031 O -3.272980 0.934198 -1.155263 N -4.535402 -0.450345 -2.350002 H -4.448091 -1.384366 -2.691029 C -5.849222 -0.043602 -1.982167 H -6.311863 -0.879386 -1.411777 H -5.694102 0.878980 -1.389881 H -6.330056 0.009571 -2.942202 NMA-30water-NPT-pos-1_09727 FINAL SINGLE POINT ENERGY -248.213552248771 Magnitude (Debye) : 4.67596 C -2.333780 -1.187060 -2.079925 H -2.039685 -0.891354 -3.092838 H -2.801488 -2.178932 -2.106340 H -1.569270 -1.174498 -1.285687 C -3.416349 -0.157767 -1.792741 O -3.270764 0.932801 -1.157873 N -4.527622 -0.452194 -2.351474 H -4.450507 -1.387779 -2.712739 C -5.849941 -0.047182 -1.983823 H -6.326950 -0.844973 -1.385418 H -5.707614 0.882505 -1.392178 H -6.310790 0.015440 -2.950437 NMA-30water-NPT-pos-1_09728 FINAL SINGLE POINT ENERGY -248.214139145224 Magnitude (Debye) : 4.71327 C -2.338382 -1.182624 -2.079309 H -2.048574 -0.891680 -3.075718 H -2.800078 -2.178326 -2.128789 H -1.571785 -1.191013 -1.305336 C -3.422349 -0.158152 -1.793551 O -3.268308 0.930602 -1.160791 N -4.520628 -0.455633 -2.353754 H -4.460261 -1.394370 -2.739202 C -5.850366 -0.050516 -1.985057 H -6.339834 -0.806991 -1.362515 H -5.727639 0.881329 -1.400885 H -6.301490 0.027509 -2.959783 NMA-30water-NPT-pos-1_09729 FINAL SINGLE POINT ENERGY -248.215091766085 Magnitude (Debye) : 4.70827 C -2.343659 -1.177959 -2.078321 H -2.049558 -0.893435 -3.059670 H -2.796659 -2.174264 -2.150146 H -1.573255 -1.205099 -1.329104 C -3.426271 -0.156532 -1.792299 O -3.265675 0.927645 -1.163964 N -4.515076 -0.460929 -2.357020 H -4.476350 -1.399964 -2.768101 C -5.850402 -0.053340 -1.986137 H -6.350951 -0.769237 -1.343421 H -5.752356 0.876986 -1.415693 H -6.302005 0.044481 -2.968742 NMA-30water-NPT-pos-1_09730 FINAL SINGLE POINT ENERGY -248.216584385791 Magnitude (Debye) : 4.65515 C -2.349775 -1.173266 -2.076963 H -2.041497 -0.894604 -3.049742 H -2.792049 -2.167286 -2.169769 H -1.571001 -1.216419 -1.352990 C -3.427829 -0.153151 -1.789026 O -3.262909 0.924059 -1.167293 N -4.511464 -0.468197 -2.361371 H -4.497170 -1.401192 -2.797077 C -5.850028 -0.055493 -1.987526 H -6.361129 -0.735646 -1.327934 H -5.779479 0.872634 -1.435061 H -6.311090 0.064614 -2.974723 NMA-30water-NPT-pos-1_09731 FINAL SINGLE POINT ENERGY -248.219055384379 Magnitude (Debye) : 4.55556 C -2.356716 -1.168608 -2.075383 H -2.024478 -0.893882 -3.048248 H -2.787407 -2.158716 -2.187204 H -1.562884 -1.224865 -1.373476 C -3.427020 -0.148454 -1.783999 O -3.260035 0.920061 -1.170644 N -4.510078 -0.477321 -2.366769 H -4.520726 -1.396601 -2.824377 C -5.849299 -0.056925 -1.989712 H -6.371125 -0.709467 -1.315775 H -5.806572 0.872223 -1.456699 H -6.326961 0.085869 -2.975194 NMA-30water-NPT-pos-1_09732 FINAL SINGLE POINT ENERGY -248.221963903982 Magnitude (Debye) : 4.41992 C -2.364177 -1.163922 -2.073876 H -2.000227 -0.891069 -3.053578 H -2.783974 -2.150283 -2.202232 H -1.548614 -1.230425 -1.388773 C -3.424119 -0.143068 -1.777706 O -3.257064 0.915955 -1.173846 N -4.510980 -0.487934 -2.373017 H -4.544950 -1.387046 -2.849282 C -5.848342 -0.057654 -1.993024 H -6.381125 -0.692565 -1.307110 H -5.831369 0.879038 -1.478371 H -6.347772 0.106146 -2.968642 NMA-30water-NPT-pos-1_09733 FINAL SINGLE POINT ENERGY -248.223928025597 Magnitude (Debye) : 4.26652 C -2.371557 -1.159103 -2.072770 H -1.971854 -0.886809 -3.061268 H -2.782759 -2.143551 -2.214822 H -1.530325 -1.233058 -1.399200 C -3.419616 -0.137759 -1.770798 O -3.254001 0.912113 -1.176696 N -4.514031 -0.499464 -2.379771 H -4.567993 -1.375454 -2.872250 C -5.847347 -0.057669 -1.997511 H -6.390507 -0.685153 -1.302737 H -5.851949 0.894080 -1.498718 H -6.371938 0.123538 -2.955057 NMA-30water-NPT-pos-1_09734 FINAL SINGLE POINT ENERGY -248.224112467879 Magnitude (Debye) : 4.11795 C -2.378110 -1.154101 -2.072319 H -1.943044 -0.882004 -3.066307 H -2.784256 -2.139335 -2.225012 H -1.511864 -1.232696 -1.406424 C -3.414111 -0.133348 -1.764010 O -3.250851 0.908941 -1.178981 N -4.518960 -0.511233 -2.386605 H -4.588436 -1.365908 -2.894648 C -5.846534 -0.056866 -2.002942 H -6.398030 -0.686060 -1.303800 H -5.866757 0.915392 -1.517524 H -6.398309 0.136547 -2.935969 NMA-30water-NPT-pos-1_09735 FINAL SINGLE POINT ENERGY -248.223008039200 Magnitude (Debye) : 3.99540 C -2.383146 -1.148980 -2.072663 H -1.917191 -0.877365 -3.064979 H -2.788328 -2.137375 -2.232804 H -1.497348 -1.229354 -1.412258 C -3.408225 -0.130600 -1.758055 O -3.247626 0.906818 -1.180504 N -4.525435 -0.522605 -2.393114 H -4.605310 -1.361982 -2.917930 C -5.846122 -0.055079 -2.008923 H -6.402321 -0.693314 -1.311193 H -5.874606 0.938875 -1.535286 H -6.426213 0.144222 -2.914120 NMA-30water-NPT-pos-1_09736 FINAL SINGLE POINT ENERGY -248.221892232871 Magnitude (Debye) : 3.91312 C -2.386168 -1.143913 -2.073839 H -1.896805 -0.873210 -3.055683 H -2.794271 -2.136468 -2.238126 H -1.489929 -1.223231 -1.417805 C -3.402530 -0.130095 -1.753530 O -3.244358 0.906024 -1.181126 N -4.533116 -0.533149 -2.399018 H -4.617944 -1.364958 -2.942479 C -5.846275 -0.052161 -2.015045 H -6.402343 -0.704751 -1.325039 H -5.874742 0.959910 -1.552535 H -6.455313 0.146184 -2.892859 NMA-30water-NPT-pos-1_09737 FINAL SINGLE POINT ENERGY -248.221520641472 Magnitude (Debye) : 3.87526 C -2.386939 -1.139137 -2.075794 H -1.883171 -0.869410 -3.039106 H -2.801037 -2.134981 -2.240884 H -1.491105 -1.214749 -1.423082 C -3.397508 -0.132123 -1.750840 O -3.241091 0.906668 -1.180797 N -4.541671 -0.542694 -2.404217 H -4.625823 -1.373182 -2.966984 C -5.847084 -0.048054 -2.021007 H -6.397703 -0.718467 -1.344432 H -5.866942 0.974748 -1.569407 H -6.485273 0.142538 -2.875328 NMA-30water-NPT-pos-1_09738 FINAL SINGLE POINT ENERGY -248.221768463354 Magnitude (Debye) : 3.87814 C -2.385489 -1.134897 -2.078381 H -1.876177 -0.865386 -3.018123 H -2.807505 -2.131488 -2.241067 H -1.500501 -1.204533 -1.426973 C -3.393543 -0.136630 -1.750159 O -3.237880 0.908652 -1.179584 N -4.550768 -0.551262 -2.408749 H -4.628630 -1.383141 -2.988944 C -5.848574 -0.042821 -2.026687 H -6.388731 -0.733058 -1.367485 H -5.851571 0.981308 -1.585514 H -6.515314 0.133739 -2.863684 NMA-30water-NPT-pos-1_09739 FINAL SINGLE POINT ENERGY -248.221927774225 Magnitude (Debye) : 3.91447 C -2.382097 -1.131404 -2.081373 H -1.874304 -0.860155 -2.997447 H -2.812704 -2.125281 -2.238844 H -1.515960 -1.193341 -1.427384 C -3.390931 -0.143232 -1.751450 O -3.234791 0.911681 -1.177657 N -4.560057 -0.558935 -2.412707 H -4.626401 -1.391256 -3.005818 C -5.850740 -0.036655 -2.032160 H -6.376406 -0.747654 -1.391630 H -5.829554 0.979492 -1.599979 H -6.543920 0.120499 -2.858659 NMA-30water-NPT-pos-1_09740 FINAL SINGLE POINT ENERGY -248.221522469223 Magnitude (Debye) : 3.97610 C -2.377223 -1.128799 -2.084496 H -1.874970 -0.852510 -2.982709 H -2.815961 -2.116641 -2.234617 H -1.534060 -1.181946 -1.421672 C -3.389900 -0.151303 -1.754506 O -3.231901 0.915318 -1.175272 N -4.569165 -0.565762 -2.416158 H -4.619599 -1.395229 -3.016002 C -5.853580 -0.029889 -2.037656 H -6.362122 -0.761765 -1.414080 H -5.802265 0.971209 -1.611524 H -6.568923 0.103786 -2.859653 NMA-30water-NPT-pos-1_09741 FINAL SINGLE POINT ENERGY -248.220837228441 Magnitude (Debye) : 4.05554 C -2.371355 -1.127120 -2.087509 H -1.875461 -0.841478 -2.978640 H -2.816957 -2.106836 -2.229027 H -1.551178 -1.170967 -1.407492 C -3.390611 -0.160088 -1.759027 O -3.229294 0.919056 -1.172724 N -4.577713 -0.571702 -2.419108 H -4.609069 -1.394654 -3.019322 C -5.857101 -0.022998 -2.043475 H -6.347377 -0.774962 -1.432355 H -5.771332 0.959974 -1.618636 H -6.587956 0.084867 -2.865225 NMA-30water-NPT-pos-1_09742 FINAL SINGLE POINT ENERGY -248.220344503094 Magnitude (Debye) : 4.14502 C -2.364797 -1.126270 -2.090297 H -1.874202 -0.826972 -2.986819 H -2.815669 -2.097850 -2.222887 H -1.564927 -1.160724 -1.383983 C -3.393159 -0.168819 -1.764675 O -3.227059 0.922393 -1.170312 N -4.585342 -0.576621 -2.421484 H -4.595885 -1.391072 -3.017099 C -5.861305 -0.016525 -2.049877 H -6.333476 -0.786544 -1.444717 H -5.738440 0.949845 -1.619943 H -6.599049 0.065280 -2.873717 NMA-30water-NPT-pos-1_09743 FINAL SINGLE POINT ENERGY -248.219958614425 Magnitude (Debye) : 4.23744 C -2.357569 -1.126017 -2.092881 H -1.871407 -0.810166 -3.004649 H -2.812201 -2.091858 -2.217064 H -1.575119 -1.151216 -1.352667 C -3.397556 -0.176808 -1.771122 O -3.225287 0.924879 -1.168303 N -4.591740 -0.580316 -2.423155 H -4.581169 -1.387475 -3.011792 C -5.866157 -0.010957 -2.056974 H -6.321376 -0.795389 -1.450378 H -5.705292 0.943745 -1.614841 H -6.601134 0.046714 -2.883779 NMA-30water-NPT-pos-1_09744 FINAL SINGLE POINT ENERGY -248.219313932231 Magnitude (Debye) : 4.32725 C -2.349495 -1.126059 -2.095341 H -1.868513 -0.793181 -3.026609 H -2.806531 -2.090515 -2.212325 H -1.583488 -1.142250 -1.317294 C -3.403716 -0.183502 -1.778080 O -3.224068 0.926151 -1.166915 N -4.596671 -0.582595 -2.423991 H -4.565946 -1.387156 -3.006106 C -5.871532 -0.006578 -2.064663 H -6.311703 -0.800067 -1.449477 H -5.673778 0.942037 -1.604079 H -6.594345 0.030833 -2.894735 NMA-30water-NPT-pos-1_09745 FINAL SINGLE POINT ENERGY -248.218419386391 Magnitude (Debye) : 4.41001 C -2.340426 -1.126121 -2.097721 H -1.867058 -0.778329 -3.046622 H -2.798300 -2.094328 -2.209209 H -1.592448 -1.133596 -1.282658 C -3.411448 -0.188510 -1.785306 O -3.223482 0.925937 -1.166309 N -4.599985 -0.583388 -2.423944 H -4.551126 -1.392073 -3.001757 C -5.877180 -0.003437 -2.072621 H -6.304865 -0.799165 -1.442893 H -5.646094 0.942564 -1.589808 H -6.580064 0.019083 -2.906764 NMA-30water-NPT-pos-1_09746 FINAL SINGLE POINT ENERGY -248.217839926959 Magnitude (Debye) : 4.48157 C -2.330387 -1.126024 -2.100002 H -1.867892 -0.767448 -3.059880 H -2.786776 -2.102422 -2.207966 H -1.603874 -1.125081 -1.253205 C -3.420457 -0.191610 -1.792602 O -3.223597 0.924062 -1.166587 N -4.601613 -0.582820 -2.423101 H -4.537596 -1.401702 -2.998635 C -5.882737 -0.001424 -2.080379 H -6.301166 -0.791660 -1.432008 H -5.624532 0.942080 -1.574959 H -6.560674 0.012539 -2.920827 NMA-30water-NPT-pos-1_09747 FINAL SINGLE POINT ENERGY -248.218239767857 Magnitude (Debye) : 4.53783 C -2.319623 -1.125698 -2.102104 H -1.870904 -0.761549 -3.063706 H -2.771080 -2.112870 -2.208592 H -1.618446 -1.116595 -1.232056 C -3.430357 -0.192729 -1.799803 O -3.224463 0.920440 -1.167805 N -4.601564 -0.581190 -2.421667 H -4.526278 -1.413344 -2.995076 C -5.887794 -0.000377 -2.087449 H -6.300879 -0.777208 -1.418458 H -5.611043 0.937903 -1.562396 H -6.538986 0.011824 -2.938229 NMA-30water-NPT-pos-1_09748 FINAL SINGLE POINT ENERGY -248.219921071737 Magnitude (Debye) : 4.57517 C -2.308566 -1.125154 -2.103909 H -1.875011 -0.760657 -3.057822 H -2.750544 -2.123376 -2.210905 H -1.635487 -1.108059 -1.220511 C -3.440686 -0.191927 -1.806771 O -3.226108 0.915073 -1.169976 N -4.599936 -0.578865 -2.419882 H -4.518029 -1.423590 -2.988960 C -5.891994 -0.000148 -2.093460 H -6.304291 -0.756316 -1.403915 H -5.606830 0.928922 -1.554274 H -6.517424 0.017103 -2.959806 NMA-30water-NPT-pos-1_09749 FINAL SINGLE POINT ENERGY -248.222385880159 Magnitude (Debye) : 4.59058 C -2.297777 -1.124450 -2.105272 H -1.878241 -0.763774 -3.044392 H -2.725020 -2.131985 -2.214632 H -1.653065 -1.099372 -1.217848 C -3.450921 -0.189374 -1.813385 O -3.228541 0.908053 -1.173075 N -4.596928 -0.576174 -2.417953 H -4.513461 -1.429833 -2.978772 C -5.895117 -0.000637 -2.098273 H -6.311714 -0.730366 -1.389891 H -5.612115 0.915944 -1.551676 H -6.497311 0.028120 -2.985052 NMA-30water-NPT-pos-1_09750 FINAL SINGLE POINT ENERGY -248.224530815590 Magnitude (Debye) : 4.58155 C -2.287885 -1.123664 -2.106036 H -1.877944 -0.768958 -3.027749 H -2.695042 -2.137592 -2.219492 H -1.668282 -1.090376 -1.221407 C -3.460515 -0.185333 -1.819548 O -3.231753 0.899556 -1.177036 N -4.592855 -0.573338 -2.416016 H -4.512823 -1.431174 -2.964179 C -5.897116 -0.001796 -2.102030 H -6.323459 -0.701489 -1.377619 H -5.626093 0.901642 -1.554481 H -6.478711 0.044217 -3.011797 NMA-30water-NPT-pos-1_09751 FINAL SINGLE POINT ENERGY -248.225738922479 Magnitude (Debye) : 4.54674 C -2.279504 -1.122858 -2.106078 H -1.871284 -0.773717 -3.013390 H -2.661805 -2.140188 -2.225246 H -1.677797 -1.080830 -1.227132 C -3.468919 -0.180157 -1.825199 O -3.235724 0.889853 -1.181748 N -4.588134 -0.570455 -2.414132 H -4.515973 -1.428728 -2.946144 C -5.898091 -0.003629 -2.105101 H -6.339766 -0.672268 -1.368045 H -5.647061 0.890122 -1.561457 H -6.460898 0.064342 -3.036767 NMA-30water-NPT-pos-1_09752 FINAL SINGLE POINT ENERGY -248.226677975349 Magnitude (Debye) : 4.48759 C -2.273089 -1.122009 -2.105372 H -1.856180 -0.775845 -3.005833 H -2.626985 -2.140808 -2.231731 H -1.678727 -1.070444 -1.230845 C -3.475626 -0.174286 -1.830339 O -3.240416 0.879303 -1.187047 N -4.583256 -0.567504 -2.412299 H -4.522450 -1.425347 -2.926664 C -5.898220 -0.006150 -2.107943 H -6.360664 -0.645295 -1.361936 H -5.672797 0.885925 -1.570722 H -6.443074 0.087115 -3.056673 NMA-30water-NPT-pos-1_09753 FINAL SINGLE POINT ENERGY -248.228213712405 Magnitude (Debye) : 4.40968 C -2.268782 -1.120954 -2.104048 H -1.832383 -0.774403 -3.006187 H -2.592427 -2.141169 -2.238846 H -1.669764 -1.058999 -1.230050 C -3.480204 -0.168247 -1.835040 O -3.245767 0.868353 -1.192707 N -4.578725 -0.564408 -2.410493 H -4.531623 -1.424660 -2.908090 C -5.897690 -0.009296 -2.110912 H -6.385786 -0.622710 -1.360065 H -5.701141 0.892327 -1.580647 H -6.424912 0.110972 -3.069250 NMA-30water-NPT-pos-1_09754 FINAL SINGLE POINT ENERGY -248.229898120431 Magnitude (Debye) : 4.32188 C -2.266338 -1.119404 -2.102339 H -1.801887 -0.770035 -3.011470 H -2.559780 -2.142987 -2.246490 H -1.651909 -1.046513 -1.225177 C -3.482328 -0.162649 -1.839457 O -3.251687 0.857524 -1.198446 N -4.575001 -0.561141 -2.408720 H -4.542857 -1.429405 -2.892121 C -5.896642 -0.012832 -2.114120 H -6.414216 -0.605858 -1.363327 H -5.730443 0.909589 -1.590769 H -6.406779 0.134369 -3.073886 NMA-30water-NPT-pos-1_09755 FINAL SINGLE POINT ENERGY -248.230442996321 Magnitude (Debye) : 4.23389 C -2.265215 -1.117059 -2.100470 H -1.768242 -0.764346 -3.016410 H -2.530210 -2.147154 -2.254447 H -1.628213 -1.033327 -1.219174 C -3.481807 -0.158157 -1.843823 O -3.258056 0.847384 -1.203935 N -4.572444 -0.557827 -2.407068 H -4.555601 -1.439864 -2.878973 C -5.895173 -0.016327 -2.117400 H -6.444484 -0.595221 -1.372667 H -5.759576 0.934484 -1.601915 H -6.389704 0.155981 -3.071800 NMA-30water-NPT-pos-1_09756 FINAL SINGLE POINT ENERGY -248.229452546576 Magnitude (Debye) : 4.15328 C -2.264767 -1.113735 -2.098595 H -1.735357 -0.758981 -3.015978 H -2.504320 -2.153192 -2.262292 H -1.602703 -1.020043 -1.215836 C -3.478610 -0.155438 -1.848415 O -3.264731 0.838506 -1.208836 N -4.571285 -0.554760 -2.405694 H -4.569342 -1.453653 -2.867429 C -5.893371 -0.019256 -2.120406 H -6.474741 -0.590606 -1.388833 H -5.787594 0.961593 -1.615404 H -6.375180 0.174844 -3.065804 NMA-30water-NPT-pos-1_09757 FINAL SINGLE POINT ENERGY -248.227969214393 Magnitude (Debye) : 4.08523 C -2.264401 -1.109428 -2.096799 H -1.706538 -0.755027 -3.007007 H -2.482304 -2.159323 -2.269400 H -1.579220 -1.007351 -1.218171 C -3.472858 -0.155078 -1.853506 O -3.271566 0.831402 -1.212844 N -4.571620 -0.552301 -2.404764 H -4.583546 -1.467054 -2.855705 C -5.891337 -0.021132 -2.122780 H -6.503073 -0.591462 -1.412067 H -5.813477 0.985298 -1.632055 H -6.364777 0.190362 -3.059591 NMA-30water-NPT-pos-1_09758 FINAL SINGLE POINT ENERGY -248.227608879181 Magnitude (Debye) : 4.03422 C -2.263664 -1.104285 -2.095120 H -1.683938 -0.752799 -2.988756 H -2.464190 -2.163159 -2.275055 H -1.560641 -0.995864 -1.227499 C -3.464810 -0.157478 -1.859302 O -3.278432 0.826452 -1.215741 N -4.573403 -0.550762 -2.404383 H -4.597681 -1.476797 -2.842417 C -5.889207 -0.021596 -2.124299 H -6.527826 -0.597164 -1.441897 H -5.836136 1.001308 -1.651666 H -6.359609 0.202165 -3.056612 NMA-30water-NPT-pos-1_09759 FINAL SINGLE POINT ENERGY -248.228847349656 Magnitude (Debye) : 4.00525 C -2.262283 -1.098550 -2.093556 H -1.668260 -0.751804 -2.962965 H -2.450036 -2.162607 -2.278640 H -1.548487 -0.986012 -1.243178 C -3.454844 -0.162753 -1.865873 O -3.285231 0.823833 -1.217440 N -4.576459 -0.550318 -2.404563 H -4.611310 -1.481293 -2.827141 C -5.887161 -0.020448 -2.124984 H -6.547850 -0.607199 -1.477119 H -5.854561 1.007428 -1.672969 H -6.359815 0.209860 -3.058901 NMA-30water-NPT-pos-1_09760 FINAL SINGLE POINT ENERGY -248.230546304623 Magnitude (Debye) : 4.00336 C -2.260188 -1.092506 -2.092069 H -1.658621 -0.750793 -2.933652 H -2.440003 -2.156584 -2.279800 H -1.542760 -0.977980 -1.262658 C -3.443440 -0.170681 -1.873124 O -3.291907 0.823490 -1.218011 N -4.580509 -0.550977 -2.405227 H -4.624188 -1.481137 -2.810538 C -5.885426 -0.017656 -2.125127 H -6.562587 -0.621204 -1.515956 H -5.867997 1.003867 -1.693807 H -6.364362 0.212910 -3.066484 NMA-30water-NPT-pos-1_09761 FINAL SINGLE POINT ENERGY -248.230862267855 Magnitude (Debye) : 4.03154 C -2.257502 -1.086436 -2.090598 H -1.652695 -0.747948 -2.906522 H -2.434335 -2.145405 -2.278561 H -1.541972 -0.971691 -1.281809 C -3.431174 -0.180713 -1.880798 O -3.298436 0.825148 -1.217660 N -4.585202 -0.552597 -2.406230 H -4.636318 -1.478961 -2.794155 C -5.884252 -0.013394 -2.125230 H -6.571998 -0.638884 -1.556334 H -5.876076 0.993294 -1.711373 H -6.371302 0.210790 -3.077699 NMA-30water-NPT-pos-1_09762 FINAL SINGLE POINT ENERGY -248.229103586926 Magnitude (Debye) : 4.08840 C -2.254460 -1.080581 -2.089108 H -1.647444 -0.741356 -2.887594 H -2.433289 -2.130801 -2.275355 H -1.543522 -0.966845 -1.295675 C -3.418706 -0.192046 -1.888518 O -3.304814 0.828372 -1.216694 N -4.590145 -0.554941 -2.407403 H -4.647923 -1.478556 -2.779934 C -5.883868 -0.008057 -2.125884 H -6.576348 -0.659830 -1.596173 H -5.878883 0.980478 -1.722523 H -6.378346 0.203332 -3.090121 NMA-30water-NPT-pos-1_09763 FINAL SINGLE POINT ENERGY -248.226528054786 Magnitude (Debye) : 4.16596 C -2.251217 -1.075080 -2.087649 H -1.640585 -0.729845 -2.881000 H -2.437010 -2.115551 -2.270965 H -1.544646 -0.963054 -1.299840 C -3.406751 -0.203735 -1.895852 O -3.311034 0.832644 -1.215459 N -4.594943 -0.557791 -2.408600 H -4.659313 -1.483230 -2.769463 C -5.884447 -0.002210 -2.127636 H -6.575964 -0.683321 -1.633611 H -5.876926 0.971053 -1.724322 H -6.383422 0.191024 -3.101472 NMA-30water-NPT-pos-1_09764 FINAL SINGLE POINT ENERGY -248.224465621982 Magnitude (Debye) : 4.25089 C -2.247648 -1.069943 -2.086378 H -1.631982 -0.713757 -2.887068 H -2.445387 -2.102686 -2.266338 H -1.543756 -0.960054 -1.292136 C -3.396035 -0.214814 -1.902371 O -3.317071 0.837442 -1.214290 N -4.599214 -0.561070 -2.409741 H -4.670686 -1.493994 -2.763274 C -5.886067 0.003590 -2.130852 H -6.571089 -0.708217 -1.667079 H -5.871008 0.969096 -1.714943 H -6.385066 0.175115 -3.110235 NMA-30water-NPT-pos-1_09765 FINAL SINGLE POINT ENERGY -248.222746347266 Magnitude (Debye) : 4.32840 C -2.243304 -1.065092 -2.085486 H -1.623686 -0.694983 -2.902327 H -2.457888 -2.094393 -2.262315 H -1.541326 -0.957868 -1.273655 C -3.387239 -0.224397 -1.907699 O -3.322880 0.842298 -1.213475 N -4.602625 -0.564881 -2.410824 H -4.681976 -1.508911 -2.760672 C -5.888696 0.009008 -2.135619 H -6.561908 -0.733014 -1.695288 H -5.862113 0.974677 -1.694617 H -6.382629 0.157521 -3.115962 NMA-30water-NPT-pos-1_09766 FINAL SINGLE POINT ENERGY -248.220528105486 Magnitude (Debye) : 4.38705 C -2.237603 -1.060483 -2.085097 H -1.618604 -0.676199 -2.921373 H -2.473450 -2.091075 -2.259388 H -1.539518 -0.956771 -1.248254 C -3.380944 -0.231753 -1.911539 O -3.328407 0.846833 -1.213240 N -4.604906 -0.569425 -2.411884 H -4.692843 -1.524177 -2.760233 C -5.892176 0.014000 -2.141717 H -6.548698 -0.756060 -1.717211 H -5.851361 0.983590 -1.665858 H -6.376359 0.140581 -3.119377 NMA-30water-NPT-pos-1_09767 FINAL SINGLE POINT ENERGY -248.218035578500 Magnitude (Debye) : 4.42113 C -2.230097 -1.056168 -2.085233 H -1.619063 -0.659949 -2.938959 H -2.490503 -2.091179 -2.257624 H -1.540929 -0.957121 -1.220966 C -3.377566 -0.236365 -1.913690 O -3.333598 0.850768 -1.213747 N -4.605863 -0.574871 -2.412956 H -4.702771 -1.535983 -2.760529 C -5.896225 0.018668 -2.148697 H -6.531991 -0.775810 -1.732126 H -5.839972 0.989650 -1.632640 H -6.367302 0.126720 -3.122221 NMA-30water-NPT-pos-1_09768 FINAL SINGLE POINT ENERGY -248.216690995028 Magnitude (Debye) : 4.43032 C -2.220649 -1.052278 -2.085825 H -1.626063 -0.648070 -2.951274 H -2.507163 -2.091919 -2.256787 H -1.547439 -0.959184 -1.196428 C -3.377311 -0.237955 -1.914047 O -3.338405 0.853924 -1.215091 N -4.605384 -0.581259 -2.414039 H -4.711207 -1.541992 -2.760643 C -5.900465 0.023089 -2.156018 H -6.512648 -0.791034 -1.739709 H -5.829136 0.987426 -1.599179 H -6.357011 0.118089 -3.126770 NMA-30water-NPT-pos-1_09769 FINAL SINGLE POINT ENERGY -248.217615127208 Magnitude (Debye) : 4.41801 C -2.209486 -1.048945 -2.086739 H -1.639086 -0.641418 -2.956508 H -2.521557 -2.090422 -2.256559 H -1.559623 -0.963040 -1.177923 C -3.380167 -0.236484 -1.912607 O -3.342807 0.856214 -1.217310 N -4.603445 -0.588456 -2.415089 H -4.717683 -1.542044 -2.760411 C -5.904498 0.027227 -2.163187 H -6.491868 -0.800940 -1.740117 H -5.819856 0.973813 -1.568996 H -6.347054 0.116269 -3.134957 NMA-30water-NPT-pos-1_09770 FINAL SINGLE POINT ENERGY -248.220428131810 Magnitude (Debye) : 4.38932 C -2.197175 -1.046255 -2.087792 H -1.656153 -0.639751 -2.955064 H -2.532150 -2.084694 -2.256721 H -1.576640 -0.968553 -1.166931 C -3.385910 -0.232139 -1.909464 O -3.346809 0.857642 -1.220382 N -4.600117 -0.596162 -2.416031 H -4.721908 -1.538193 -2.760439 C -5.907975 0.030911 -2.169889 H -6.471136 -0.805233 -1.734032 H -5.812804 0.948503 -1.544374 H -6.338484 0.122086 -3.147385 NMA-30water-NPT-pos-1_09771 FINAL SINGLE POINT ENERGY -248.223433121827 Magnitude (Debye) : 4.34974 C -2.184533 -1.044234 -2.088759 H -1.674046 -0.641691 -2.949551 H -2.537993 -2.074169 -2.257259 H -1.596358 -0.975379 -1.162973 C -3.394151 -0.225298 -1.904805 O -3.350449 0.858298 -1.224233 N -4.595562 -0.603965 -2.416779 H -4.723785 -1.534096 -2.761894 C -5.910658 0.033852 -2.176062 H -6.452111 -0.804148 -1.722626 H -5.808210 0.913944 -1.526026 H -6.331541 0.135574 -3.162785 NMA-30water-NPT-pos-1_09772 FINAL SINGLE POINT ENERGY -248.224918761710 Magnitude (Debye) : 4.30403 C -2.172508 -1.042837 -2.089410 H -1.688823 -0.644924 -2.944274 H -2.538874 -2.059887 -2.258384 H -1.615651 -0.982998 -1.163697 C -3.404375 -0.216495 -1.898902 O -3.353785 0.858356 -1.228729 N -4.590025 -0.611445 -2.417263 H -4.723293 -1.533623 -2.766011 C -5.912412 0.035669 -2.181889 H -6.436468 -0.798424 -1.707471 H -5.805782 0.874994 -1.512911 H -6.325747 0.156040 -3.178336 NMA-30water-NPT-pos-1_09773 FINAL SINGLE POINT ENERGY -248.224710629824 Magnitude (Debye) : 4.25528 C -2.162001 -1.041930 -2.089581 H -1.696842 -0.646853 -2.943760 H -2.535333 -2.044349 -2.260516 H -1.630938 -0.990782 -1.165422 C -3.415979 -0.206393 -1.892097 O -3.356882 0.858086 -1.233672 N -4.583820 -0.618319 -2.417472 H -4.720249 -1.538978 -2.773397 C -5.913176 0.035934 -2.187705 H -6.425720 -0.789212 -1.690415 H -5.804729 0.838081 -1.502420 H -6.320290 0.182230 -3.190681 NMA-30water-NPT-pos-1_09774 FINAL SINGLE POINT ENERGY -248.224045494578 Magnitude (Debye) : 4.20485 C -2.153671 -1.041240 -2.089272 H -1.696088 -0.645708 -2.950407 H -2.528511 -2.030986 -2.264199 H -1.639037 -0.998114 -1.164389 C -3.428322 -0.195752 -1.884790 O -3.359800 0.857843 -1.238808 N -4.577323 -0.624526 -2.417480 H -4.714144 -1.549471 -2.783531 C -5.912917 0.034290 -2.193825 H -6.421048 -0.777886 -1.673456 H -5.803969 0.809476 -1.491411 H -6.314444 0.212562 -3.197060 NMA-30water-NPT-pos-1_09775 FINAL SINGLE POINT ENERGY -248.223862797571 Magnitude (Debye) : 4.15371 C -2.147810 -1.040369 -2.088655 H -1.686962 -0.641369 -2.962813 H -2.519750 -2.023162 -2.269942 H -1.638158 -1.004511 -1.158534 C -3.440760 -0.185393 -1.877419 O -3.362596 0.858063 -1.243840 N -4.570942 -0.630202 -2.417434 H -4.704235 -1.561990 -2.794897 C -5.911599 0.030596 -2.200337 H -6.423154 -0.765767 -1.658618 H -5.802519 0.792969 -1.478101 H -6.307855 0.245397 -3.196089 NMA-30water-NPT-pos-1_09776 FINAL SINGLE POINT ENERGY -248.224010119287 Magnitude (Debye) : 4.10446 C -2.144369 -1.038909 -2.087939 H -1.671839 -0.635162 -2.976403 H -2.510050 -2.022861 -2.277971 H -1.628510 -1.009702 -1.148709 C -3.452683 -0.176145 -1.870422 O -3.365312 0.859213 -1.248455 N -4.565076 -0.635555 -2.417496 H -4.689863 -1.572721 -2.805638 C -5.909153 0.025014 -2.206966 H -6.432157 -0.753872 -1.647834 H -5.799802 0.788404 -1.463556 H -6.300646 0.279302 -3.188061 NMA-30water-NPT-pos-1_09777 FINAL SINGLE POINT ENERGY -248.224026703543 Magnitude (Debye) : 4.06138 C -2.143100 -1.036610 -2.087238 H -1.653889 -0.628905 -2.985722 H -2.499650 -2.029693 -2.288001 H -1.612100 -1.013614 -1.138313 C -3.463538 -0.168756 -1.864185 O -3.367982 0.861737 -1.252368 N -4.560062 -0.640743 -2.417792 H -4.670742 -1.578831 -2.814264 C -5.905493 0.017925 -2.213131 H -6.447564 -0.742788 -1.642820 H -5.795648 0.792354 -1.451233 H -6.293347 0.313218 -3.174774 NMA-30water-NPT-pos-1_09778 FINAL SINGLE POINT ENERGY -248.224209590159 Magnitude (Debye) : 4.02892 C -2.143714 -1.033457 -2.086540 H -1.636034 -0.624044 -2.986485 H -2.488081 -2.040943 -2.299212 H -1.591899 -1.016279 -1.131655 C -3.472848 -0.163791 -1.858990 O -3.370628 0.865967 -1.255361 N -4.556153 -0.645811 -2.418375 H -4.647096 -1.579424 -2.820106 C -5.900558 0.009775 -2.218171 H -6.468356 -0.732736 -1.644923 H -5.790069 0.800109 -1.445081 H -6.286671 0.346454 -3.158926 NMA-30water-NPT-pos-1_09779 FINAL SINGLE POINT ENERGY -248.225368047758 Magnitude (Debye) : 4.01120 C -2.145959 -1.029624 -2.085760 H -1.620373 -0.621219 -2.976602 H -2.474630 -2.052659 -2.310465 H -1.570951 -1.017762 -1.132284 C -3.480224 -0.161543 -1.854971 O -3.373277 0.872062 -1.257330 N -4.553510 -0.650677 -2.419221 H -4.619645 -1.575768 -2.823488 C -5.894361 0.000966 -2.221577 H -6.493172 -0.723763 -1.654966 H -5.783084 0.807358 -1.447860 H -6.281162 0.378470 -3.143206 NMA-30water-NPT-pos-1_09780 FINAL SINGLE POINT ENERGY -248.227787110370 Magnitude (Debye) : 4.01250 C -2.149659 -1.025385 -2.084779 H -1.607933 -0.620126 -2.956446 H -2.458858 -2.061041 -2.320632 H -1.551775 -1.018118 -1.141998 C -3.485382 -0.161976 -1.852096 O -3.375975 0.879962 -1.258302 N -4.552208 -0.655165 -2.420246 H -4.589475 -1.570889 -2.825607 C -5.887031 -0.008164 -2.223140 H -6.520519 -0.715931 -1.673154 H -5.774649 0.811048 -1.460372 H -6.276842 0.408508 -3.129404 NMA-30water-NPT-pos-1_09781 FINAL SINGLE POINT ENERGY -248.230729704742 Magnitude (Debye) : 4.03631 C -2.154716 -1.021017 -2.083460 H -1.598571 -0.619531 -2.928729 H -2.440904 -2.063492 -2.328872 H -1.536012 -1.017387 -1.160472 C -3.488140 -0.164744 -1.850185 O -3.378779 0.889392 -1.258420 N -4.552238 -0.659083 -2.421333 H -4.557810 -1.568406 -2.828051 C -5.878808 -0.017338 -2.222986 H -6.548924 -0.709416 -1.699056 H -5.764649 0.809717 -1.481336 H -6.273041 0.435303 -3.118050 NMA-30water-NPT-pos-1_09782 FINAL SINGLE POINT ENERGY -248.232885500618 Magnitude (Debye) : 4.08302 C -2.161106 -1.016741 -2.081661 H -1.591087 -0.617429 -2.898022 H -2.421531 -2.059166 -2.334809 H -1.524242 -1.015613 -1.185271 C -3.488424 -0.169263 -1.848955 O -3.381742 0.899917 -1.257908 N -4.553496 -0.662348 -2.422389 H -4.525850 -1.570768 -2.831988 C -5.870012 -0.026352 -2.221516 H -6.576995 -0.704491 -1.731692 H -5.752906 0.803609 -1.507557 H -6.268561 0.457156 -3.108762 NMA-30water-NPT-pos-1_09783 FINAL SINGLE POINT ENERGY -248.233117310809 Magnitude (Debye) : 4.14745 C -2.168851 -1.012667 -2.079290 H -1.583730 -0.611492 -2.869662 H -2.402020 -2.049109 -2.338618 H -1.515951 -1.012857 -1.212196 C -3.486282 -0.174825 -1.848079 O -3.384905 0.911013 -1.257026 N -4.555768 -0.665074 -2.423387 H -4.494820 -1.577829 -2.837474 C -5.861002 -0.035107 -2.219294 H -6.603427 -0.701451 -1.769660 H -5.739226 0.794603 -1.534351 H -6.262069 0.472350 -3.100994 NMA-30water-NPT-pos-1_09784 FINAL SINGLE POINT ENERGY -248.231445635372 Magnitude (Debye) : 4.21921 C -2.177926 -1.008747 -2.076375 H -1.575258 -0.599871 -2.848018 H -2.383973 -2.036043 -2.341017 H -1.509784 -1.009195 -1.236111 C -3.481902 -0.180695 -1.847248 O -3.388292 0.922145 -1.256038 N -4.558723 -0.667559 -2.424362 H -4.466129 -1.586944 -2.843447 C -5.852149 -0.043614 -2.216918 H -6.626987 -0.700516 -1.811284 H -5.723504 0.785661 -1.556366 H -6.252497 0.479683 -3.094644 NMA-30water-NPT-pos-1_09785 FINAL SINGLE POINT ENERGY -248.228984588496 Magnitude (Debye) : 4.28557 C -2.188126 -1.004764 -2.073096 H -1.566065 -0.582045 -2.834863 H -2.369011 -2.023663 -2.343122 H -1.504271 -1.004705 -1.252334 C -3.475619 -0.186198 -1.846211 O -3.391905 0.932819 -1.255184 N -4.561922 -0.670162 -2.425361 H -4.441379 -1.594510 -2.848387 C -5.843797 -0.051926 -2.214888 H -6.646533 -0.701795 -1.854708 H -5.705921 0.779531 -1.568953 H -6.239269 0.478861 -3.090288 NMA-30water-NPT-pos-1_09786 FINAL SINGLE POINT ENERGY -248.226787978407 Magnitude (Debye) : 4.33619 C -2.198986 -1.000405 -2.069707 H -1.558426 -0.559112 -2.829040 H -2.358437 -2.015377 -2.346083 H -1.498864 -0.999458 -1.258189 C -3.467898 -0.190752 -1.844782 O -3.395724 0.942611 -1.254669 N -4.564852 -0.673174 -2.426384 H -4.422106 -1.597714 -2.851096 C -5.836214 -0.060011 -2.213479 H -6.661093 -0.705322 -1.897963 H -5.687189 0.777054 -1.569654 H -6.222328 0.470643 -3.089055 NMA-30water-NPT-pos-1_09787 FINAL SINGLE POINT ENERGY -248.225133099166 Magnitude (Debye) : 4.36583 C -2.209820 -0.995435 -2.066412 H -1.555545 -0.533281 -2.827605 H -2.352973 -2.012813 -2.350614 H -1.494597 -0.993538 -1.253799 C -3.459305 -0.193887 -1.842842 O -3.399699 0.951187 -1.254650 N -4.566991 -0.676732 -2.427352 H -4.409452 -1.595596 -2.851189 C -5.829554 -0.067677 -2.212716 H -6.670000 -0.711135 -1.939054 H -5.668683 0.776315 -1.558915 H -6.202041 0.456723 -3.092270 NMA-30water-NPT-pos-1_09788 FINAL SINGLE POINT ENERGY -248.223738440912 Magnitude (Debye) : 4.37472 C -2.219865 -0.989827 -2.063314 H -1.560232 -0.507053 -2.827359 H -2.352715 -2.014985 -2.356661 H -1.493771 -0.987085 -1.241596 C -3.450473 -0.195245 -1.840327 O -3.403769 0.958295 -1.255243 N -4.567870 -0.680794 -2.428100 H -4.403914 -1.589406 -2.849260 C -5.823871 -0.074614 -2.212452 H -6.673016 -0.719351 -1.976104 H -5.652265 0.773497 -1.539492 H -6.179038 0.439375 -3.101000 NMA-30water-NPT-pos-1_09789 FINAL SINGLE POINT ENERGY -248.222756207014 Magnitude (Debye) : 4.36692 C -2.228442 -0.983779 -2.060434 H -1.574016 -0.482573 -2.825887 H -2.357302 -2.018782 -2.363465 H -1.498926 -0.980304 -1.225042 C -3.442062 -0.194581 -1.837227 O -3.407868 0.963772 -1.256525 N -4.567134 -0.685156 -2.428403 H -4.405235 -1.582362 -2.846771 C -5.819146 -0.080516 -2.212511 H -6.670371 -0.730161 -2.007534 H -5.639887 0.764652 -1.515151 H -6.154032 0.420951 -3.115538 NMA-30water-NPT-pos-1_09790 FINAL SINGLE POINT ENERGY -248.222810043305 Magnitude (Debye) : 4.34808 C -2.235068 -0.977612 -2.057740 H -1.596808 -0.461259 -2.822020 H -2.366133 -2.020397 -2.369949 H -1.511841 -0.973461 -1.207426 C -3.434704 -0.191770 -1.833579 O -3.411937 0.967535 -1.258529 N -4.564562 -0.689516 -2.428012 H -4.412522 -1.578667 -2.845596 C -5.815328 -0.085169 -2.212807 H -6.662685 -0.743752 -2.032229 H -5.633181 0.747121 -1.489497 H -6.127677 0.403393 -3.135006 NMA-30water-NPT-pos-1_09791 FINAL SINGLE POINT ENERGY -248.224368792893 Magnitude (Debye) : 4.32289 C -2.239511 -0.971655 -2.055155 H -1.626904 -0.443626 -2.815973 H -2.378510 -2.016754 -2.375141 H -1.532960 -0.966852 -1.191107 C -3.428949 -0.186823 -1.829464 O -3.415919 0.969590 -1.261247 N -4.560049 -0.693602 -2.426715 H -4.424597 -1.581691 -2.847165 C -5.812339 -0.088502 -2.213388 H -6.650790 -0.760202 -2.049648 H -5.633199 0.720171 -1.465252 H -6.100567 0.387973 -3.157267 NMA-30water-NPT-pos-1_09792 FINAL SINGLE POINT ENERGY -248.226913019410 Magnitude (Debye) : 4.29305 C -2.241814 -0.966160 -2.052553 H -1.661207 -0.429215 -2.809281 H -2.393720 -2.006391 -2.378464 H -1.561230 -0.960786 -1.177170 C -3.425212 -0.179916 -1.825014 O -3.419770 0.970037 -1.264620 N -4.553587 -0.697304 -2.424410 H -4.440350 -1.591999 -2.851531 C -5.810090 -0.090605 -2.214437 H -6.635551 -0.779372 -2.059862 H -5.640315 0.685072 -1.443844 H -6.073349 0.375339 -3.179308 NMA-30water-NPT-pos-1_09793 FINAL SINGLE POINT ENERGY -248.229022550997 Magnitude (Debye) : 4.25733 C -2.242270 -0.961256 -2.049785 H -1.695703 -0.416727 -2.804456 H -2.411118 -1.989781 -2.379868 H -1.594208 -0.955555 -1.165330 C -3.423748 -0.171408 -1.820416 O -3.423468 0.969084 -1.268547 N -4.545276 -0.700719 -2.421136 H -4.458773 -1.606793 -2.857094 C -5.808493 -0.091746 -2.216226 H -6.617729 -0.800848 -2.063526 H -5.654241 0.644837 -1.425224 H -6.046874 0.365759 -3.197934 NMA-30water-NPT-pos-1_09794 FINAL SINGLE POINT ENERGY -248.229591267151 Magnitude (Debye) : 4.21407 C -2.241337 -0.956911 -2.046725 H -1.726298 -0.404525 -2.804161 H -2.430210 -1.969208 -2.379832 H -1.628432 -0.951409 -1.154094 C -3.424627 -0.161843 -1.815920 O -3.427016 0.967060 -1.272876 N -4.535342 -0.704056 -2.417030 H -4.478672 -1.621373 -2.861303 C -5.807461 -0.092338 -2.219052 H -6.597926 -0.823955 -2.061806 H -5.674153 0.603640 -1.407985 H -6.022244 0.359391 -3.210525 NMA-30water-NPT-pos-1_09795 FINAL SINGLE POINT ENERGY -248.228787679917 Magnitude (Debye) : 4.16452 C -2.239500 -0.952913 -2.043337 H -1.749862 -0.391519 -2.809946 H -2.450684 -1.948203 -2.379239 H -1.660081 -0.948540 -1.141325 C -3.427735 -0.151930 -1.811821 O -3.430444 0.964411 -1.277415 N -4.524144 -0.707487 -2.412257 H -4.498483 -1.631335 -2.861742 C -5.806893 -0.092872 -2.223134 H -6.576611 -0.847815 -2.056265 H -5.698909 0.565814 -1.390041 H -6.000744 0.356478 -3.215610 NMA-30water-NPT-pos-1_09796 FINAL SINGLE POINT ENERGY -248.227315331744 Magnitude (Debye) : 4.11481 C -2.237131 -0.948901 -2.039709 H -1.764947 -0.377974 -2.821195 H -2.472296 -1.930467 -2.379057 H -1.685879 -0.947075 -1.125260 C -3.432785 -0.142483 -1.808443 O -3.433796 0.961671 -1.281933 N -4.512151 -0.711045 -2.406953 H -4.516361 -1.634159 -2.856925 C -5.806653 -0.093800 -2.228478 H -6.554206 -0.871472 -2.048725 H -5.727320 0.534566 -1.369966 H -5.983706 0.357455 -3.213206 NMA-30water-NPT-pos-1_09797 FINAL SINGLE POINT ENERGY -248.225400029532 Magnitude (Debye) : 4.07537 C -2.234440 -0.944496 -2.036000 H -1.771706 -0.365565 -2.835135 H -2.494572 -1.918499 -2.379889 H -1.703925 -0.947090 -1.105669 C -3.439346 -0.134334 -1.806093 O -3.437127 0.959420 -1.286183 N -4.499908 -0.714596 -2.401203 H -4.530486 -1.629940 -2.846673 C -5.806571 -0.095448 -2.234774 H -6.531206 -0.894020 -2.041110 H -5.758277 0.511053 -1.348326 H -5.972352 0.362972 -3.204859 NMA-30water-NPT-pos-1_09798 FINAL SINGLE POINT ENERGY -248.222798631411 Magnitude (Debye) : 4.05773 C -2.231512 -0.939460 -2.032357 H -1.771212 -0.356632 -2.847931 H -2.516486 -1.912580 -2.381586 H -1.713972 -0.948606 -1.084364 C -3.446880 -0.128210 -1.805008 O -3.440496 0.958205 -1.289932 N -4.488000 -0.717849 -2.395046 H -4.539379 -1.621452 -2.832147 C -5.806474 -0.097994 -2.241424 H -6.508275 -0.914730 -2.035277 H -5.790647 0.494485 -1.327899 H -5.967639 0.373774 -3.193271 NMA-30water-NPT-pos-1_09799 FINAL SINGLE POINT ENERGY -248.219739318676 Magnitude (Debye) : 4.07190 C -2.228392 -0.933785 -2.028854 H -1.764741 -0.353251 -2.856020 H -2.536372 -1.910832 -2.383245 H -1.717040 -0.951567 -1.064637 C -3.454778 -0.124599 -1.805301 O -3.443965 0.958459 -1.292994 N -4.477020 -0.720421 -2.388501 H -4.542126 -1.613518 -2.815547 C -5.806220 -0.101504 -2.247719 H -6.486293 -0.933159 -2.032870 H -5.823124 0.483052 -1.312540 H -5.970084 0.390374 -3.181404 NMA-30water-NPT-pos-1_09800 FINAL SINGLE POINT ENERGY -248.217378665369 Magnitude (Debye) : 4.12270 C -2.225135 -0.927654 -2.025492 H -1.753343 -0.356599 -2.857005 H -2.552194 -1.910301 -2.383585 H -1.714714 -0.955797 -1.050030 C -3.462380 -0.123641 -1.806904 O -3.447582 0.960422 -1.295263 N -4.467539 -0.721969 -2.381620 H -4.538367 -1.611342 -2.799295 C -5.805716 -0.105953 -2.253085 H -6.466343 -0.949224 -2.035189 H -5.854216 0.474900 -1.305627 H -5.979580 0.412514 -3.171236 NMA-30water-NPT-pos-1_09801 FINAL SINGLE POINT ENERGY -248.216748195016 Magnitude (Debye) : 4.20666 C -2.221821 -0.921355 -2.022213 H -1.737625 -0.366693 -2.850075 H -2.562029 -1.908262 -2.381454 H -1.708547 -0.960997 -1.043190 C -3.469003 -0.125092 -1.809560 O -3.451383 0.964114 -1.296724 N -4.460103 -0.722371 -2.374565 H -4.528076 -1.617950 -2.784817 C -5.804923 -0.111220 -2.257251 H -6.449643 -0.963197 -2.043108 H -5.882413 0.468696 -1.308978 H -5.995275 0.438680 -3.162879 NMA-30water-NPT-pos-1_09802 FINAL SINGLE POINT ENERGY -248.217592756196 Magnitude (Debye) : 4.31095 C -2.218556 -0.915200 -2.018919 H -1.717680 -0.382381 -2.836092 H -2.564511 -1.903129 -2.376189 H -1.699700 -0.966781 -1.045178 C -3.473981 -0.128363 -1.812857 O -3.455398 0.969358 -1.297455 N -4.455220 -0.721851 -2.367650 H -4.511348 -1.632372 -2.771763 C -5.803872 -0.117113 -2.260289 H -6.437418 -0.975593 -2.057054 H -5.906422 0.463827 -1.322365 H -6.015618 0.466103 -3.154762 NMA-30water-NPT-pos-1_09803 FINAL SINGLE POINT ENERGY -248.218970745199 Magnitude (Debye) : 4.41653 C -2.215465 -0.909462 -2.015497 H -1.693125 -0.401538 -2.817384 H -2.559115 -1.894862 -2.367794 H -1.688774 -0.972738 -1.055199 C -3.476730 -0.132647 -1.816301 O -3.459653 0.975835 -1.297604 N -4.453307 -0.720908 -2.361282 H -4.488534 -1.650260 -2.758443 C -5.802662 -0.123425 -2.262526 H -6.430702 -0.986943 -2.077035 H -5.925371 0.460420 -1.343470 H -6.038578 0.491364 -3.144735 NMA-30water-NPT-pos-1_09804 FINAL SINGLE POINT ENERGY -248.220339958630 Magnitude (Debye) : 4.50428 C -2.212665 -0.904325 -2.011856 H -1.663339 -0.421537 -2.797146 H -2.546258 -1.884982 -2.356955 H -1.675768 -0.978492 -1.070687 C -3.476834 -0.137068 -1.819417 O -3.464169 0.983162 -1.297356 N -4.454598 -0.720104 -2.355836 H -4.460535 -1.666306 -2.743018 C -5.801451 -0.130018 -2.264421 H -6.430097 -0.997487 -2.102681 H -5.938922 0.459224 -1.368217 H -6.061976 0.511262 -3.131286 NMA-30water-NPT-pos-1_09805 FINAL SINGLE POINT ENERGY -248.221903398258 Magnitude (Debye) : 4.56003 C -2.210211 -0.899838 -2.007979 H -1.628032 -0.439967 -2.778364 H -2.527189 -1.876255 -2.344917 H -1.660197 -0.983725 -1.087778 C -3.474123 -0.140826 -1.821829 O -3.468948 0.990950 -1.296904 N -4.459049 -0.719865 -2.351540 H -4.428949 -1.676452 -2.724450 C -5.800426 -0.136863 -2.266423 H -6.435584 -1.006938 -2.133272 H -5.947255 0.461259 -1.391602 H -6.083794 0.523539 -3.114264 NMA-30water-NPT-pos-1_09806 FINAL SINGLE POINT ENERGY -248.223858520649 Magnitude (Debye) : 4.57683 C -2.208025 -0.895914 -2.003957 H -1.587996 -0.455354 -2.762663 H -2.503675 -1.871933 -2.333194 H -1.641483 -0.988145 -1.102290 C -3.468736 -0.143289 -1.823313 O -3.473967 0.998842 -1.296429 N -4.466299 -0.720367 -2.348423 H -4.395920 -1.679047 -2.702854 C -5.799805 -0.144019 -2.268839 H -6.446489 -1.014461 -2.167719 H -5.950865 0.467105 -1.409085 H -6.102421 0.527316 -3.095060 NMA-30water-NPT-pos-1_09807 FINAL SINGLE POINT ENERGY -248.225729993295 Magnitude (Debye) : 4.55607 C -2.205840 -0.892414 -1.999961 H -1.545541 -0.467419 -2.749814 H -2.477500 -1.874543 -2.323102 H -1.619605 -0.991405 -1.111048 C -3.461114 -0.144029 -1.823805 O -3.479183 1.006531 -1.296081 N -4.475712 -0.721531 -2.346334 H -4.363788 -1.675093 -2.679417 C -5.799828 -0.151544 -2.271731 H -6.461645 -1.018933 -2.204554 H -5.950281 0.476063 -1.418115 H -6.116807 0.523232 -3.076399 NMA-30water-NPT-pos-1_09808 FINAL SINGLE POINT ENERGY -248.226580342486 Magnitude (Debye) : 4.50588 C -2.203218 -0.889286 -1.996153 H -1.504169 -0.476718 -2.738279 H -2.450017 -1.884603 -2.315275 H -1.595705 -0.993018 -1.112912 C -3.451931 -0.142802 -1.823368 O -3.484529 1.013758 -1.295976 N -4.486468 -0.723075 -2.344993 H -4.334701 -1.667806 -2.656050 C -5.800741 -0.159426 -2.274895 H -6.479662 -1.019368 -2.241968 H -5.945886 0.485807 -1.418836 H -6.126494 0.513304 -3.061828 NMA-30water-NPT-pos-1_09809 FINAL SINGLE POINT ENERGY -248.225942121941 Magnitude (Debye) : 4.43855 C -2.199636 -0.886650 -1.992609 H -1.467633 -0.484024 -2.726253 H -2.422022 -1.900099 -2.309461 H -1.572133 -0.992384 -1.108819 C -3.441973 -0.139513 -1.822140 O -3.489915 1.020310 -1.296187 N -4.497671 -0.724637 -2.344071 H -4.310321 -1.661455 -2.634822 C -5.802754 -0.167556 -2.277952 H -6.499217 -1.015315 -2.277953 H -5.938014 0.492947 -1.413531 H -6.131464 0.500425 -3.054928 NMA-30water-NPT-pos-1_09810 FINAL SINGLE POINT ENERGY -248.224584386022 Magnitude (Debye) : 4.36569 C -2.194603 -0.884760 -1.989301 H -1.438985 -0.489868 -2.712529 H -2.393993 -1.917206 -2.304748 H -1.551838 -0.988920 -1.100894 C -3.432021 -0.134188 -1.820291 O -3.495229 1.026019 -1.296746 N -4.508439 -0.725922 -2.343268 H -4.291834 -1.659585 -2.617312 C -5.806010 -0.175733 -2.280529 H -6.519281 -1.007071 -2.310520 H -5.927196 0.494153 -1.405369 H -6.131813 0.487500 -3.058292 NMA-30water-NPT-pos-1_09811 FINAL SINGLE POINT ENERGY -248.223883538473 Magnitude (Debye) : 4.29437 C -2.187779 -0.883886 -1.986123 H -1.419971 -0.494318 -2.696908 H -2.366412 -1.931737 -2.300030 H -1.537522 -0.982238 -1.091338 C -3.422761 -0.126973 -1.818011 O -3.500360 1.030774 -1.297653 N -4.517972 -0.726830 -2.342374 H -4.280253 -1.663420 -2.604175 C -5.810592 -0.183677 -2.282414 H -6.539245 -0.995659 -2.337940 H -5.914346 0.487123 -1.397291 H -6.127388 0.476461 -3.072551 NMA-30water-NPT-pos-1_09812 FINAL SINGLE POINT ENERGY -248.224517734428 Magnitude (Debye) : 4.22637 C -2.179057 -0.884199 -1.982915 H -1.410754 -0.496920 -2.680291 H -2.339932 -1.940462 -2.294417 H -1.530984 -0.972247 -1.081660 C -3.414744 -0.118144 -1.815504 O -3.505212 1.034538 -1.298885 N -4.525602 -0.727472 -2.341278 H -4.276586 -1.671560 -2.595169 C -5.816532 -0.191054 -2.283644 H -6.558929 -0.982616 -2.358938 H -5.900778 0.471112 -1.391335 H -6.117683 0.467723 -3.095946 NMA-30water-NPT-pos-1_09813 FINAL SINGLE POINT ENERGY -248.226289812300 Magnitude (Debye) : 4.16053 C -2.168596 -0.885708 -1.979480 H -1.409895 -0.496733 -2.664564 H -2.315372 -1.941874 -2.287461 H -1.532791 -0.959171 -1.072336 C -3.408357 -0.108115 -1.812992 O -3.509716 1.037361 -1.300399 N -4.530833 -0.728075 -2.339940 H -4.281611 -1.681106 -2.589560 C -5.823784 -0.197538 -2.284491 H -6.578430 -0.969678 -2.372793 H -5.888092 0.447071 -1.388266 H -6.102118 0.460396 -3.124769 NMA-30water-NPT-pos-1_09814 FINAL SINGLE POINT ENERGY -248.228412749556 Magnitude (Debye) : 4.09581 C -2.156798 -0.888233 -1.975606 H -1.414632 -0.492459 -2.652267 H -2.293629 -1.936486 -2.279242 H -1.542229 -0.943489 -1.062781 C -3.403823 -0.097438 -1.810715 O -3.513821 1.039378 -1.302134 N -4.533375 -0.728856 -2.338347 H -4.295440 -1.689211 -2.586545 C -5.832190 -0.202908 -2.285383 H -6.597890 -0.958452 -2.379358 H -5.877962 0.417508 -1.387423 H -6.080522 0.453013 -3.154418 NMA-30water-NPT-pos-1_09815 FINAL SINGLE POINT ENERGY -248.230183661494 Magnitude (Debye) : 4.03359 C -2.144220 -0.891405 -1.971100 H -1.421633 -0.482790 -2.645915 H -2.275578 -1.926749 -2.270359 H -1.557491 -0.925824 -1.051563 C -3.401218 -0.086783 -1.808919 O -3.517500 1.040806 -1.304009 N -4.533156 -0.729936 -2.336485 H -4.317241 -1.694206 -2.585529 C -5.841476 -0.207094 -2.286801 H -6.617246 -0.950154 -2.378994 H -5.871910 0.386077 -1.386861 H -6.053474 0.444267 -3.180506 NMA-30water-NPT-pos-1_09816 FINAL SINGLE POINT ENERGY -248.231381331067 Magnitude (Debye) : 3.97851 C -2.131433 -0.894687 -1.965856 H -1.428193 -0.467003 -2.646974 H -2.261937 -1.916527 -2.261804 H -1.576112 -0.906818 -1.036909 C -3.400504 -0.076888 -1.807854 O -3.520742 1.041916 -1.305929 N -4.530311 -0.731304 -2.334329 H -4.345260 -1.696045 -2.586233 C -5.851292 -0.210183 -2.289174 H -6.636053 -0.945460 -2.372472 H -5.871094 0.356797 -1.384019 H -6.022386 0.433485 -3.199690 NMA-30water-NPT-pos-1_09817 FINAL SINGLE POINT ENERGY -248.232094885290 Magnitude (Debye) : 3.93868 C -2.118881 -0.897444 -1.959897 H -1.433306 -0.445615 -2.654903 H -2.253115 -1.909941 -2.254652 H -1.595607 -0.887052 -1.017493 C -3.401554 -0.068492 -1.807743 O -3.523558 1.042996 -1.307796 N -4.525144 -0.732837 -2.331845 H -4.377089 -1.696127 -2.588667 C -5.861256 -0.212347 -2.292739 H -6.653444 -0.944475 -2.360878 H -5.876168 0.332986 -1.376987 H -5.989364 0.420859 -3.210181 NMA-30water-NPT-pos-1_09818 FINAL SINGLE POINT ENERGY -248.232109584020 Magnitude (Debye) : 3.92385 C -2.106822 -0.899074 -1.953362 H -1.437776 -0.420576 -2.667031 H -2.249021 -1.909669 -2.249569 H -1.614098 -0.867049 -0.993291 C -3.404167 -0.062241 -1.808758 O -3.525964 1.044300 -1.309520 N -4.518074 -0.734358 -2.328995 H -4.410085 -1.696522 -2.592966 C -5.870982 -0.213777 -2.297416 H -6.668222 -0.946829 -2.345515 H -5.887221 0.316364 -1.365824 H -5.956934 0.407512 -3.212021 NMA-30water-NPT-pos-1_09819 FINAL SINGLE POINT ENERGY -248.230815570682 Magnitude (Debye) : 3.94279 C -2.095386 -0.899166 -1.946428 H -1.443307 -0.394768 -2.679470 H -2.248920 -1.915564 -2.246384 H -1.630615 -0.847355 -0.965986 C -3.408086 -0.058606 -1.810977 O -3.527974 1.045993 -1.311041 N -4.509576 -0.735731 -2.325760 H -4.441752 -1.698774 -2.599116 C -5.880098 -0.214650 -2.302767 H -6.679090 -0.951843 -2.327836 H -5.903800 0.306895 -1.352937 H -5.927694 0.395432 -3.207146 NMA-30water-NPT-pos-1_09820 FINAL SINGLE POINT ENERGY -248.228024818733 Magnitude (Debye) : 3.99929 C -2.084681 -0.897573 -1.939242 H -1.451380 -0.371151 -2.688404 H -2.251485 -1.924675 -2.244071 H -1.644920 -0.828590 -0.938589 C -3.413003 -0.057814 -1.814362 O -3.529599 1.048123 -1.312344 N -4.500163 -0.736939 -2.322167 H -4.469932 -1.702914 -2.606711 C -5.888280 -0.215140 -2.308107 H -6.684926 -0.958739 -2.309381 H -5.924963 0.303388 -1.342157 H -5.903962 0.387182 -3.199056 NMA-30water-NPT-pos-1_09821 FINAL SINGLE POINT ENERGY -248.224447069332 Magnitude (Debye) : 4.09046 C -2.074875 -0.894360 -1.931895 H -1.462552 -0.352011 -2.691082 H -2.255058 -1.932668 -2.241161 H -1.657098 -0.811406 -0.914482 C -3.418578 -0.059821 -1.818753 O -3.530858 1.050619 -1.313478 N -4.490385 -0.738099 -2.318304 H -4.492785 -1.707397 -2.614927 C -5.895264 -0.215420 -2.312710 H -6.685045 -0.966858 -2.291707 H -5.949397 0.304332 -1.337249 H -5.887493 0.385244 -3.191848 NMA-30water-NPT-pos-1_09822 FINAL SINGLE POINT ENERGY -248.221432552079 Magnitude (Debye) : 4.20681 C -2.066215 -0.889703 -1.924408 H -1.476220 -0.338511 -2.686331 H -2.257992 -1.935563 -2.236285 H -1.667182 -0.796355 -0.896416 C -3.424433 -0.064332 -1.823876 O -3.531776 1.053305 -1.314546 N -4.480824 -0.739397 -2.314311 H -4.508741 -1.709998 -2.622776 C -5.900846 -0.215610 -2.316037 H -6.679355 -0.975827 -2.276299 H -5.975557 0.308492 -1.340722 H -5.879365 0.391001 -3.188655 NMA-30water-NPT-pos-1_09823 FINAL SINGLE POINT ENERGY -248.219709703587 Magnitude (Debye) : 4.33477 C -2.059012 -0.883814 -1.916745 H -1.490668 -0.330498 -2.674728 H -2.258943 -1.930910 -2.228545 H -1.674956 -0.783768 -0.885807 C -3.430156 -0.070853 -1.829366 O -3.532380 1.055938 -1.315693 N -4.472064 -0.741001 -2.310349 H -4.516579 -1.709006 -2.629458 C -5.904843 -0.215725 -2.317899 H -6.668375 -0.985652 -2.264455 H -6.001855 0.315214 -1.353231 H -5.880042 0.403854 -3.190264 NMA-30water-NPT-pos-1_09824 FINAL SINGLE POINT ENERGY -248.218950114173 Magnitude (Debye) : 4.45989 C -2.053615 -0.876898 -1.908819 H -1.503283 -0.326520 -2.658512 H -2.257044 -1.918313 -2.217698 H -1.679918 -0.773678 -0.882405 C -3.435306 -0.078760 -1.834807 O -3.532699 1.058249 -1.317080 N -4.464657 -0.742999 -2.306573 H -4.515587 -1.704080 -2.634656 C -5.907081 -0.215671 -2.318485 H -6.653112 -0.996669 -2.257187 H -6.026850 0.324509 -1.373444 H -5.889463 0.421142 -3.194983 NMA-30water-NPT-pos-1_09825 FINAL SINGLE POINT ENERGY -248.218547274009 Magnitude (Debye) : 4.56920 C -2.050365 -0.869109 -1.900533 H -1.511009 -0.324153 -2.641106 H -2.251989 -1.899543 -2.204206 H -1.681315 -0.765796 -0.884289 C -3.439448 -0.087380 -1.839771 O -3.532763 1.059985 -1.318864 N -4.459087 -0.745364 -2.303109 H -4.505693 -1.696553 -2.638680 C -5.907414 -0.215321 -2.318255 H -6.634813 -1.009344 -2.255125 H -6.049421 0.336979 -1.398314 H -5.907041 0.439007 -3.199825 NMA-30water-NPT-pos-1_09826 FINAL SINGLE POINT ENERGY -248.218541048533 Magnitude (Debye) : 4.65266 C -2.049528 -0.860504 -1.891840 H -1.511159 -0.320798 -2.626040 H -2.244007 -1.878288 -2.189172 H -1.678279 -0.759551 -0.888242 C -3.442190 -0.096048 -1.843865 O -3.532607 1.060926 -1.321178 N -4.455739 -0.747971 -2.300046 H -4.487459 -1.689119 -2.642408 C -5.905767 -0.214608 -2.317761 H -6.614653 -1.023939 -2.258464 H -6.068837 0.353492 -1.423819 H -5.931635 0.453584 -3.202015 NMA-30water-NPT-pos-1_09827 FINAL SINGLE POINT ENERGY -248.219755659446 Magnitude (Debye) : 4.70270 C -2.051200 -0.850999 -1.882810 H -1.502459 -0.314827 -2.615428 H -2.233695 -1.859371 -2.174105 H -1.670068 -0.754195 -0.890638 C -3.443234 -0.104159 -1.846761 O -3.532258 1.060905 -1.324118 N -4.454859 -0.750649 -2.297437 H -4.461955 -1.684811 -2.646960 C -5.902153 -0.213564 -2.317474 H -6.593472 -1.040175 -2.266934 H -6.084653 0.374561 -1.446176 H -5.961603 0.461898 -3.199984 NMA-30water-NPT-pos-1_09828 FINAL SINGLE POINT ENERGY -248.222586074108 Magnitude (Debye) : 4.71392 C -2.055239 -0.840409 -1.873638 H -1.485781 -0.306365 -2.608930 H -2.221686 -1.847213 -2.160463 H -1.656481 -0.748983 -0.888761 C -3.442419 -0.111211 -1.848221 O -3.531734 1.059801 -1.327732 N -4.456518 -0.753270 -2.295321 H -4.430588 -1.685455 -2.653135 C -5.896692 -0.212295 -2.317639 H -6.571714 -1.057080 -2.279788 H -6.096433 0.399563 -1.463121 H -5.994966 0.462334 -3.193752 NMA-30water-NPT-pos-1_09829 FINAL SINGLE POINT ENERGY -248.226200915239 Magnitude (Debye) : 4.68314 C -2.061260 -0.828618 -1.864573 H -1.463945 -0.297068 -2.604075 H -2.208303 -1.843876 -2.149051 H -1.638289 -0.743343 -0.881987 C -3.439764 -0.116825 -1.848109 O -3.531039 1.057548 -1.332022 N -4.460585 -0.755828 -2.293751 H -4.395095 -1.690437 -2.660904 C -5.889605 -0.210940 -2.318236 H -6.549580 -1.073144 -2.295835 H -6.103508 0.426342 -1.474494 H -6.029641 0.454769 -3.184889 NMA-30water-NPT-pos-1_09830 FINAL SINGLE POINT ENERGY -248.228971294034 Magnitude (Debye) : 4.61039 C -2.068705 -0.815756 -1.855813 H -1.440736 -0.289106 -2.597633 H -2.193500 -1.847925 -2.139681 H -1.617396 -0.736936 -0.872001 C -3.435495 -0.120759 -1.846400 O -3.530175 1.054134 -1.336955 N -4.466718 -0.758436 -2.292795 H -4.357668 -1.696795 -2.669370 C -5.881192 -0.209642 -2.319044 H -6.527334 -1.086735 -2.313524 H -6.104999 0.451590 -1.481720 H -6.063692 0.440429 -3.176171 NMA-30water-NPT-pos-1_09831 FINAL SINGLE POINT ENERGY -248.230010279961 Magnitude (Debye) : 4.50104 C -2.076920 -0.802233 -1.847457 H -1.419806 -0.284183 -2.586958 H -2.177156 -1.855118 -2.131361 H -1.596529 -0.729574 -0.861845 C -3.430027 -0.122913 -1.843174 O -3.529150 1.049610 -1.342467 N -4.474372 -0.761235 -2.292506 H -4.320957 -1.700653 -2.677264 C -5.871779 -0.208544 -2.319776 H -6.505533 -1.096577 -2.331072 H -6.100079 0.471820 -1.486730 H -6.095494 0.421443 -3.170914 NMA-30water-NPT-pos-1_09832 FINAL SINGLE POINT ENERGY -248.229768375484 Magnitude (Debye) : 4.36561 C -2.085230 -0.788624 -1.839511 H -1.403917 -0.283015 -2.570723 H -2.159438 -1.860331 -2.122844 H -1.578592 -0.721117 -0.854510 C -3.423919 -0.123321 -1.838601 O -3.527971 1.044097 -1.348465 N -4.482852 -0.764301 -2.292885 H -4.287782 -1.698897 -2.683588 C -5.861674 -0.207771 -2.320221 H -6.485139 -1.102107 -2.346624 H -6.088278 0.484325 -1.491039 H -6.123694 0.400118 -3.171972 NMA-30water-NPT-pos-1_09833 FINAL SINGLE POINT ENERGY -248.229209176846 Magnitude (Debye) : 4.21783 C -2.093009 -0.775535 -1.831913 H -1.394528 -0.285196 -2.549163 H -2.140958 -1.859365 -2.113119 H -1.566041 -0.711400 -0.851856 C -3.417807 -0.122150 -1.832927 O -3.526653 1.037800 -1.354827 N -4.491395 -0.767591 -2.293858 H -4.260684 -1.690281 -2.688063 C -5.851161 -0.207404 -2.320348 H -6.467450 -1.103584 -2.358427 H -6.069698 0.487808 -1.495283 H -6.146997 0.378185 -3.180710 NMA-30water-NPT-pos-1_09834 FINAL SINGLE POINT ENERGY -248.228690893428 Magnitude (Debye) : 4.07161 C -2.099759 -0.763504 -1.824560 H -1.391635 -0.289263 -2.524033 H -2.122689 -1.849982 -2.101677 H -1.560442 -0.700240 -0.854076 C -3.412331 -0.119695 -1.826462 O -3.525221 1.031020 -1.361396 N -4.499262 -0.770941 -2.295286 H -4.241499 -1.675841 -2.691322 C -5.840522 -0.207472 -2.320353 H -6.453929 -1.101942 -2.364986 H -6.045098 0.482634 -1.499091 H -6.163952 0.356429 -3.196463 NMA-30water-NPT-pos-1_09835 FINAL SINGLE POINT ENERGY -248.227792249648 Magnitude (Debye) : 3.93866 C -2.105172 -0.752944 -1.817337 H -1.393799 -0.292894 -2.498367 H -2.105778 -1.832309 -2.088592 H -1.562243 -0.687441 -0.859605 C -3.408076 -0.116383 -1.819574 O -3.523719 1.024161 -1.367983 N -4.505816 -0.774085 -2.296974 H -4.231012 -1.658783 -2.694895 C -5.830052 -0.207998 -2.320621 H -6.445907 -1.098417 -2.365169 H -6.015838 0.470763 -1.501179 H -6.173000 0.334921 -3.216849 NMA-30water-NPT-pos-1_09836 FINAL SINGLE POINT ENERGY -248.226315178324 Magnitude (Debye) : 3.82756 C -2.109148 -0.744088 -1.810140 H -1.398517 -0.293293 -2.475924 H -2.091319 -1.808882 -2.074504 H -1.570740 -0.672801 -0.865341 C -3.405515 -0.112767 -1.812667 O -3.522204 1.017719 -1.374371 N -4.510567 -0.776714 -2.298704 H -4.228875 -1.643760 -2.700927 C -5.820046 -0.209038 -2.321608 H -6.444259 -1.094084 -2.358263 H -5.983669 0.455318 -1.499721 H -6.172787 0.313531 -3.238662 NMA-30water-NPT-pos-1_09837 FINAL SINGLE POINT ENERGY -248.225069015268 Magnitude (Debye) : 3.74363 C -2.111749 -0.736947 -1.802916 H -1.403114 -0.287862 -2.460186 H -2.080141 -1.784331 -2.060534 H -1.584289 -0.656116 -0.867260 C -3.404971 -0.109500 -1.806161 O -3.520747 1.012247 -1.380328 N -4.513164 -0.778581 -2.300276 H -4.233961 -1.635302 -2.711512 C -5.810789 -0.210684 -2.323700 H -6.449128 -1.089460 -2.343998 H -5.950389 0.439713 -1.493141 H -6.162549 0.292355 -3.258822 NMA-30water-NPT-pos-1_09838 FINAL SINGLE POINT ENERGY -248.225294802285 Magnitude (Debye) : 3.69077 C -2.113082 -0.731305 -1.795695 H -1.406003 -0.275083 -2.453081 H -2.072632 -1.764433 -2.048040 H -1.600853 -0.637228 -0.861548 C -3.406605 -0.107265 -1.800456 O -3.519426 1.008297 -1.385630 N -4.513368 -0.779639 -2.301587 H -4.245110 -1.635704 -2.727687 C -5.802557 -0.213010 -2.327065 H -6.459810 -1.084335 -2.322567 H -5.917514 0.426562 -1.481195 H -6.142388 0.271893 -3.275080 NMA-30water-NPT-pos-1_09839 FINAL SINGLE POINT ENERGY -248.227193945284 Magnitude (Debye) : 3.67162 C -2.113169 -0.726801 -1.788582 H -1.407579 -0.255168 -2.454107 H -2.068692 -1.754228 -2.038163 H -1.618813 -0.616159 -0.846098 C -3.410423 -0.106676 -1.795894 O -3.518325 1.006343 -1.390101 N -4.511032 -0.780126 -2.302679 H -4.261658 -1.643680 -2.748671 C -5.795593 -0.216023 -2.331556 H -6.474840 -1.077877 -2.294674 H -5.886144 0.416978 -1.465721 H -6.113375 0.253057 -3.286444 NMA-30water-NPT-pos-1_09840 FINAL SINGLE POINT ENERGY -248.229614599746 Magnitude (Debye) : 3.68882 C -2.111912 -0.723110 -1.781689 H -1.409941 -0.230012 -2.460552 H -2.067840 -1.755719 -2.031255 H -1.637564 -0.593323 -0.821660 C -3.416284 -0.108158 -1.792706 O -3.517528 1.006692 -1.393639 N -4.506137 -0.780504 -2.303731 H -4.283207 -1.655048 -2.772028 C -5.790066 -0.219664 -2.336725 H -6.492235 -1.068962 -2.261553 H -5.857056 0.410737 -1.450330 H -6.077479 0.237084 -3.293348 NMA-30water-NPT-pos-1_09841 FINAL SINGLE POINT ENERGY -248.231069108752 Magnitude (Debye) : 3.74426 C -2.109166 -0.720082 -1.775068 H -1.415722 -0.202493 -2.468626 H -2.069372 -1.766758 -2.026615 H -1.657451 -0.569639 -0.791747 C -3.423907 -0.111845 -1.790972 O -3.517096 1.009416 -1.396236 N -4.498835 -0.781295 -2.304979 H -4.308960 -1.664865 -2.794651 C -5.786011 -0.223842 -2.341931 H -6.509830 -1.056580 -2.224937 H -5.830860 0.407071 -1.439224 H -6.037313 0.225377 -3.297519 NMA-30water-NPT-pos-1_09842 FINAL SINGLE POINT ENERGY -248.230925427317 Magnitude (Debye) : 3.83673 C -2.104874 -0.717736 -1.768697 H -1.426911 -0.175596 -2.474700 H -2.072455 -1.782171 -2.022791 H -1.679116 -0.546436 -0.761315 C -3.432873 -0.117540 -1.790603 O -3.517064 1.014330 -1.397973 N -4.489470 -0.782937 -2.306642 H -4.337319 -1.669401 -2.813825 C -5.783320 -0.228456 -2.346496 H -6.525656 -1.040209 -2.186936 H -5.808062 0.405441 -1.435901 H -5.995721 0.219192 -3.301376 NMA-30water-NPT-pos-1_09843 FINAL SINGLE POINT ENERGY -248.229480882190 Magnitude (Debye) : 3.95982 C -2.099161 -0.716149 -1.762493 H -1.444218 -0.151746 -2.476160 H -2.076161 -1.796103 -2.018197 H -1.702839 -0.525178 -0.735138 C -3.442649 -0.124747 -1.791356 O -3.517442 1.021028 -1.399005 N -4.478573 -0.785708 -2.308881 H -4.365969 -1.667221 -2.827942 C -5.781766 -0.233385 -2.349891 H -6.538284 -1.020081 -2.149828 H -5.789043 0.405966 -1.442325 H -5.955304 0.219172 -3.306951 NMA-30water-NPT-pos-1_09844 FINAL SINGLE POINT ENERGY -248.226979417197 Magnitude (Debye) : 4.10213 C -2.092359 -0.715371 -1.756346 H -1.466915 -0.132402 -2.471822 H -2.079512 -1.803945 -2.011620 H -1.728218 -0.507172 -0.716624 C -3.452605 -0.132753 -1.792878 O -3.518233 1.028962 -1.399535 N -4.466820 -0.789706 -2.311775 H -4.392242 -1.659517 -2.836846 C -5.781047 -0.238446 -2.351884 H -6.547091 -0.997294 -2.115788 H -5.773995 0.409537 -1.458592 H -5.918115 0.224870 -3.314757 NMA-30water-NPT-pos-1_09845 FINAL SINGLE POINT ENERGY -248.223243785686 Magnitude (Debye) : 4.24937 C -2.084974 -0.715384 -1.750134 H -1.492948 -0.117850 -2.462059 H -2.081562 -1.803288 -2.002457 H -1.754144 -0.493341 -0.707222 C -3.462046 -0.140742 -1.794753 O -3.519434 1.037525 -1.399773 N -4.454964 -0.794858 -2.315322 H -4.413566 -1.649874 -2.841857 C -5.780812 -0.243390 -2.352592 H -6.552376 -0.973732 -2.086603 H -5.762851 0.417732 -1.482995 H -5.885657 0.234606 -3.323428 NMA-30water-NPT-pos-1_09846 FINAL SINGLE POINT ENERGY -248.218282838862 Magnitude (Debye) : 4.38772 C -2.077621 -0.716107 -1.743749 H -1.519239 -0.107170 -2.448698 H -2.081479 -1.794232 -1.990786 H -1.778947 -0.484079 -0.706204 C -3.470272 -0.147902 -1.796552 O -3.521039 1.046133 -1.399918 N -4.443753 -0.800968 -2.319450 H -4.427869 -1.643350 -2.845349 C -5.780675 -0.247933 -2.352408 H -6.555254 -0.951783 -2.063453 H -5.755260 0.432503 -1.512479 H -5.859085 0.245837 -3.330468 NMA-30water-NPT-pos-1_09847 FINAL SINGLE POINT ENERGY -248.213037151634 Magnitude (Debye) : 4.50431 C -2.070951 -0.717385 -1.737126 H -1.542218 -0.098496 -2.434583 H -2.078629 -1.779374 -1.977349 H -1.800607 -0.479163 -0.710718 C -3.476646 -0.153515 -1.797886 O -3.523053 1.054276 -1.400142 N -4.433865 -0.807818 -2.324074 H -4.433830 -1.644627 -2.849708 C -5.780260 -0.251805 -2.351829 H -6.557311 -0.933844 -2.046842 H -5.750645 0.455527 -1.543574 H -5.839374 0.255818 -3.333518 NMA-30water-NPT-pos-1_09848 FINAL SINGLE POINT ENERGY -248.209113816606 Magnitude (Debye) : 4.58647 C -2.065552 -0.718963 -1.730295 H -1.558638 -0.089724 -2.422653 H -2.072627 -1.763439 -1.963454 H -1.817026 -0.477784 -0.716243 C -3.480679 -0.157025 -1.798456 O -3.525492 1.061538 -1.400583 N -4.425844 -0.815292 -2.329167 H -4.430859 -1.655783 -2.855959 C -5.779265 -0.254770 -2.351268 H -6.560013 -0.921711 -2.036717 H -5.748334 0.487237 -1.573619 H -5.827333 0.262225 -3.331383 NMA-30water-NPT-pos-1_09849 FINAL SINGLE POINT ENERGY -248.207796227163 Magnitude (Debye) : 4.62235 C -2.061849 -0.720469 -1.723400 H -1.566449 -0.079577 -2.414717 H -2.063336 -1.752176 -1.950706 H -1.826387 -0.478790 -0.717747 C -3.482091 -0.158091 -1.798085 O -3.528380 1.067603 -1.401347 N -4.420049 -0.823412 -2.334778 H -4.418933 -1.675206 -2.863060 C -5.777505 -0.256632 -2.350914 H -6.564074 -0.916062 -2.032706 H -5.747689 0.525965 -1.601625 H -5.823536 0.263555 -3.324513 NMA-30water-NPT-pos-1_09850 FINAL SINGLE POINT ENERGY -248.209468676099 Magnitude (Debye) : 4.60336 C -2.060026 -0.721476 -1.716649 H -1.565297 -0.068415 -2.410597 H -2.050822 -1.750209 -1.940480 H -1.827557 -0.481167 -0.711565 C -3.480836 -0.156609 -1.796732 O -3.531730 1.072244 -1.402502 N -4.416591 -0.832248 -2.340957 H -4.398527 -1.698609 -2.868549 C -5.774925 -0.257251 -2.350708 H -6.569096 -0.916279 -2.034332 H -5.748159 0.567918 -1.628123 H -5.828230 0.259296 -3.315016 NMA-30water-NPT-pos-1_09851 FINAL SINGLE POINT ENERGY -248.213341544657 Magnitude (Debye) : 4.52789 C -2.060014 -0.721675 -1.710197 H -1.556326 -0.058147 -2.408298 H -2.035351 -1.758622 -1.933344 H -1.820423 -0.484546 -0.697172 C -3.477093 -0.152713 -1.794484 O -3.535529 1.075313 -1.404077 N -4.415313 -0.841771 -2.347662 H -4.370668 -1.721152 -2.869868 C -5.771569 -0.256586 -2.350426 H -6.573709 -0.920727 -2.041047 H -5.749231 0.608166 -1.654210 H -5.841290 0.249872 -3.306280 NMA-30water-NPT-pos-1_09852 FINAL SINGLE POINT ENERGY -248.217973467634 Magnitude (Debye) : 4.40242 C -2.061531 -0.721002 -1.704054 H -1.541519 -0.051334 -2.405011 H -2.017506 -1.774168 -1.928859 H -1.805959 -0.489318 -0.677472 C -3.471226 -0.146733 -1.791537 O -3.539740 1.076743 -1.406068 N -4.415824 -0.851770 -2.354706 H -4.336924 -1.739171 -2.865388 C -5.767548 -0.254715 -2.349827 H -6.576125 -0.927336 -2.052114 H -5.750401 0.642014 -1.680604 H -5.862228 0.236282 -3.302154 NMA-30water-NPT-pos-1_09853 FINAL SINGLE POINT ENERGY -248.222239528739 Magnitude (Debye) : 4.24064 C -2.064156 -0.719629 -1.698095 H -1.523026 -0.050190 -2.398188 H -1.998305 -1.790936 -1.925950 H -1.785976 -0.496256 -0.657340 C -3.463730 -0.139147 -1.788158 O -3.544309 1.076550 -1.408436 N -4.417592 -0.861845 -2.361786 H -4.299232 -1.751021 -2.854824 C -5.763004 -0.251819 -2.348815 H -6.574792 -0.934189 -2.066457 H -5.751171 0.666082 -1.707196 H -5.890180 0.219487 -3.305661 NMA-30water-NPT-pos-1_09854 FINAL SINGLE POINT ENERGY -248.225625103928 Magnitude (Debye) : 4.06137 C -2.067406 -0.717844 -1.692127 H -1.502706 -0.055929 -2.386229 H -1.979151 -1.802949 -1.923470 H -1.762703 -0.506005 -0.641604 C -3.455153 -0.130527 -1.784653 O -3.549173 1.074847 -1.411114 N -4.420036 -0.871453 -2.368523 H -4.259625 -1.757217 -2.839184 C -5.758085 -0.248131 -2.347553 H -6.568865 -0.939954 -2.082597 H -5.751081 0.678915 -1.733003 H -5.923778 0.199808 -3.317649 NMA-30water-NPT-pos-1_09855 FINAL SINGLE POINT ENERGY -248.227746877285 Magnitude (Debye) : 3.88535 C -2.070804 -0.715946 -1.685956 H -1.481860 -0.068534 -2.368754 H -1.961628 -1.806007 -1.920598 H -1.738385 -0.518769 -0.633617 C -3.446041 -0.121493 -1.781335 O -3.554272 1.071840 -1.414010 N -4.422604 -0.879986 -2.374524 H -4.219948 -1.759979 -2.820391 C -5.752938 -0.243931 -2.346501 H -6.558416 -0.944076 -2.098693 H -5.749753 0.681246 -1.756306 H -5.960996 0.176827 -3.336232 NMA-30water-NPT-pos-1_09856 FINAL SINGLE POINT ENERGY -248.228311596970 Magnitude (Debye) : 3.73086 C -2.073949 -0.714190 -1.679427 H -1.461093 -0.086769 -2.346623 H -1.947262 -1.798502 -1.917020 H -1.714985 -0.534231 -0.634601 C -3.436892 -0.112677 -1.778505 O -3.559559 1.067824 -1.417007 N -4.424824 -0.886869 -2.379453 H -4.181764 -1.762199 -2.800635 C -5.747725 -0.239571 -2.346335 H -6.544413 -0.946787 -2.112677 H -5.746943 0.675954 -1.774853 H -5.999187 0.149934 -3.357536 NMA-30water-NPT-pos-1_09857 FINAL SINGLE POINT ENERGY -248.227295110926 Magnitude (Debye) : 3.60967 C -2.076563 -0.712744 -1.672457 H -1.440302 -0.108398 -2.321746 H -1.937305 -1.781625 -1.912993 H -1.693945 -0.551618 -0.643491 C -3.428140 -0.104696 -1.776444 O -3.565017 1.063172 -1.419977 N -4.426312 -0.891683 -2.383085 H -4.146539 -1.766033 -2.781619 C -5.742618 -0.235494 -2.347786 H -6.528488 -0.948937 -2.122445 H -5.742586 0.667492 -1.786230 H -6.035407 0.119013 -3.377160 NMA-30water-NPT-pos-1_09858 FINAL SINGLE POINT ENERGY -248.225205499433 Magnitude (Debye) : 3.52553 C -2.078513 -0.711648 -1.665054 H -1.418870 -0.130600 -2.296661 H -1.932577 -1.759278 -1.909347 H -1.676027 -0.569835 -0.657072 C -3.420141 -0.098118 -1.775399 O -3.570657 1.058296 -1.422792 N -4.426747 -0.894236 -2.385337 H -4.115960 -1.771845 -2.764106 C -5.737796 -0.232172 -2.351459 H -6.512501 -0.951661 -2.126059 H -5.736788 0.660477 -1.788580 H -6.066877 0.084804 -3.391487 NMA-30water-NPT-pos-1_09859 FINAL SINGLE POINT ENERGY -248.222936358048 Magnitude (Debye) : 3.47590 C -2.079783 -0.710787 -1.657332 H -1.396128 -0.150595 -2.273864 H -1.933377 -1.737498 -1.907406 H -1.661262 -0.587657 -0.670492 C -3.413161 -0.093416 -1.775561 O -3.576505 1.053603 -1.425328 N -4.425844 -0.894551 -2.386243 H -4.092001 -1.778265 -2.748022 C -5.733425 -0.229962 -2.357659 H -6.497988 -0.955912 -2.121956 H -5.729799 0.657656 -1.781617 H -6.091398 0.048850 -3.398446 NMA-30water-NPT-pos-1_09860 FINAL SINGLE POINT ENERGY -248.221821327588 Magnitude (Debye) : 3.45632 C -2.080393 -0.709935 -1.649500 H -1.372002 -0.166347 -2.255051 H -1.939584 -1.722925 -1.908667 H -1.649175 -0.603995 -0.678373 C -3.407379 -0.090921 -1.777051 O -3.582576 1.049439 -1.427483 N -4.423358 -0.892775 -2.385894 H -4.076577 -1.783219 -2.732947 C -5.729632 -0.229017 -2.366277 H -6.485645 -0.962007 -2.109175 H -5.721962 0.658556 -1.767320 H -6.107652 0.013231 -3.397851 NMA-30water-NPT-pos-1_09861 FINAL SINGLE POINT ENERGY -248.222546101691 Magnitude (Debye) : 3.46322 C -2.080290 -0.708904 -1.641807 H -1.347487 -0.177030 -2.240636 H -1.950935 -1.720155 -1.914144 H -1.639375 -0.618185 -0.676569 C -3.402902 -0.090779 -1.779897 O -3.588858 1.046046 -1.429181 N -4.419119 -0.889087 -2.384397 H -4.071024 -1.785145 -2.718604 C -5.726494 -0.229323 -2.376783 H -6.475094 -0.969369 -2.087579 H -5.713703 0.660053 -1.749593 H -6.115433 -0.019775 -3.391529 NMA-30water-NPT-pos-1_09862 FINAL SINGLE POINT ENERGY -248.224680383340 Magnitude (Debye) : 3.49522 C -2.079270 -0.707729 -1.634461 H -1.324575 -0.183007 -2.229817 H -1.967260 -1.729337 -1.923639 H -1.632259 -0.630159 -0.663834 C -3.399777 -0.092925 -1.784034 O -3.595310 1.043537 -1.430381 N -4.413071 -0.883631 -2.381859 H -4.075713 -1.783779 -2.705105 C -5.724000 -0.230834 -2.388325 H -6.465045 -0.976629 -2.058028 H -5.705511 0.658317 -1.733046 H -6.115770 -0.048019 -3.383249 NMA-30water-NPT-pos-1_09863 FINAL SINGLE POINT ENERGY -248.226938351974 Magnitude (Debye) : 3.55315 C -2.077032 -0.706708 -1.627568 H -1.305662 -0.185400 -2.221085 H -1.988331 -1.746120 -1.935578 H -1.629234 -0.640352 -0.642249 C -3.397999 -0.097090 -1.789300 O -3.601859 1.041895 -1.431083 N -4.405293 -0.876504 -2.378390 H -4.089950 -1.780351 -2.692981 C -5.722042 -0.233558 -2.399878 H -6.453775 -0.982028 -2.022397 H -5.697897 0.650566 -1.721763 H -6.110792 -0.069810 -3.378162 NMA-30water-NPT-pos-1_09864 FINAL SINGLE POINT ENERGY -248.228839120987 Magnitude (Debye) : 3.63952 C -2.073321 -0.706270 -1.621126 H -1.292785 -0.185544 -2.212858 H -2.013479 -1.764034 -1.947591 H -1.632216 -0.649426 -0.616088 C -3.397494 -0.102836 -1.795448 O -3.608407 1.040995 -1.431315 N -4.395999 -0.867792 -2.374122 H -4.112207 -1.777153 -2.682991 C -5.720435 -0.237557 -2.410454 H -6.439703 -0.983968 -1.983391 H -5.691347 0.635976 -1.718504 H -6.103082 -0.084229 -3.381292 NMA-30water-NPT-pos-1_09865 FINAL SINGLE POINT ENERGY -248.230501831658 Magnitude (Debye) : 3.75534 C -2.068067 -0.706803 -1.615071 H -1.287031 -0.184545 -2.203956 H -2.041389 -1.777157 -1.957341 H -1.642836 -0.658017 -0.590077 C -3.398099 -0.109595 -1.802158 O -3.614851 1.040645 -1.431132 N -4.385522 -0.857650 -2.369248 H -4.140596 -1.776468 -2.675752 C -5.718997 -0.242906 -2.419370 H -6.421876 -0.981504 -1.944171 H -5.686275 0.615928 -1.724333 H -6.094572 -0.091390 -3.395168 NMA-30water-NPT-pos-1_09866 FINAL SINGLE POINT ENERGY -248.231306336005 Magnitude (Debye) : 3.89673 C -2.061453 -0.708565 -1.609316 H -1.288217 -0.183008 -2.193885 H -2.070212 -1.781654 -1.963093 H -1.661872 -0.666591 -0.568032 C -3.399537 -0.116719 -1.809047 O -3.621096 1.040632 -1.430605 N -4.374295 -0.846419 -2.364061 H -4.173334 -1.779184 -2.671299 C -5.717628 -0.249655 -2.426451 H -6.400264 -0.974688 -1.907860 H -5.682993 0.593917 -1.738503 H -6.085724 -0.092492 -3.418094 NMA-30water-NPT-pos-1_09867 FINAL SINGLE POINT ENERGY -248.230034210672 Magnitude (Debye) : 4.05211 C -2.053911 -0.711654 -1.603784 H -1.294861 -0.180909 -2.182901 H -2.097828 -1.776307 -1.963994 H -1.689045 -0.675421 -0.552138 C -3.401406 -0.123507 -1.815685 O -3.627068 1.040755 -1.429816 N -4.362852 -0.834679 -2.358968 H -4.208853 -1.783994 -2.668871 C -5.716294 -0.257802 -2.432015 H -6.375865 -0.964710 -1.877027 H -5.681681 0.575112 -1.758648 H -6.075726 -0.089545 -3.444785 NMA-30water-NPT-pos-1_09868 FINAL SINGLE POINT ENERGY -248.226190181076 Magnitude (Debye) : 4.20278 C -2.046052 -0.716002 -1.598425 H -1.304436 -0.177644 -2.171872 H -2.122167 -1.762573 -1.960184 H -1.723066 -0.684600 -0.542662 C -3.403181 -0.129244 -1.821606 O -3.632713 1.040852 -1.428845 N -4.351828 -0.823202 -2.354463 H -4.245506 -1.787937 -2.667130 C -5.714955 -0.267262 -2.436640 H -6.350606 -0.953799 -1.853245 H -5.682407 0.565230 -1.781568 H -6.063427 -0.084909 -3.468843 NMA-30water-NPT-pos-1_09869 FINAL SINGLE POINT ENERGY -248.220797169132 Magnitude (Debye) : 4.32692 C -2.038549 -0.721360 -1.593227 H -1.313960 -0.172293 -2.161892 H -2.141502 -1.744413 -1.952823 H -1.761864 -0.694056 -0.537986 C -3.404255 -0.133242 -1.826332 O -3.637982 1.040800 -1.427764 N -4.341924 -0.812809 -2.351050 H -4.281277 -1.787902 -2.664679 C -5.713492 -0.277772 -2.440863 H -6.327039 -0.944851 -1.836875 H -5.685202 0.568521 -1.804702 H -6.048124 -0.080851 -3.485100 NMA-30water-NPT-pos-1_09870 FINAL SINGLE POINT ENERGY -248.215604876444 Magnitude (Debye) : 4.40558 C -2.032001 -0.727297 -1.588234 H -1.320852 -0.164145 -2.153680 H -2.154703 -1.727730 -1.943970 H -1.802935 -0.703586 -0.535002 C -3.404020 -0.134914 -1.829427 O -3.642821 1.040518 -1.426623 N -4.333817 -0.804198 -2.349161 H -4.313825 -1.782099 -2.660560 C -5.711700 -0.288813 -2.444949 H -6.307844 -0.940774 -1.827205 H -5.690144 0.585614 -1.827553 H -6.029902 -0.079257 -3.490873 NMA-30water-NPT-pos-1_09871 FINAL SINGLE POINT ENERGY -248.212118886449 Magnitude (Debye) : 4.42793 C -2.026821 -0.733257 -1.583545 H -1.323704 -0.153278 -2.147024 H -2.161290 -1.718936 -1.936116 H -1.843799 -0.712923 -0.530085 C -3.402003 -0.133869 -1.830576 O -3.647175 1.039977 -1.425441 N -4.328043 -0.797808 -2.349078 H -4.340783 -1.770930 -2.654564 C -5.709349 -0.299645 -2.448812 H -6.295171 -0.943678 -1.823013 H -5.697355 0.612908 -1.851715 H -6.009675 -0.081448 -3.486403 NMA-30water-NPT-pos-1_09872 FINAL SINGLE POINT ENERGY -248.211120810274 Magnitude (Debye) : 4.39386 C -2.023211 -0.738726 -1.579285 H -1.322511 -0.140826 -2.140636 H -2.161174 -1.722486 -1.931266 H -1.882404 -0.721834 -0.520576 C -3.397983 -0.130008 -1.829652 O -3.650986 1.039200 -1.424204 N -4.324872 -0.793735 -2.350873 H -4.360128 -1.757190 -2.647307 C -5.706268 -0.309512 -2.452075 H -6.290025 -0.954180 -1.823354 H -5.706890 0.644119 -1.879451 H -5.989086 -0.088095 -3.474846 NMA-30water-NPT-pos-1_09873 FINAL SINGLE POINT ENERGY -248.212348048744 Magnitude (Debye) : 4.31357 C -2.021217 -0.743442 -1.575535 H -1.318268 -0.128722 -2.132556 H -2.154253 -1.738532 -1.930000 H -1.917293 -0.730230 -0.506091 C -3.392046 -0.123566 -1.826757 O -3.654203 1.038271 -1.422866 N -4.324243 -0.791722 -2.354399 H -4.370443 -1.745562 -2.640057 C -5.702394 -0.317854 -2.454192 H -6.291977 -0.971161 -1.828098 H -5.718621 0.672620 -1.912182 H -5.970294 -0.099231 -3.461795 NMA-30water-NPT-pos-1_09874 FINAL SINGLE POINT ENERGY -248.215102309084 Magnitude (Debye) : 4.20433 C -2.020812 -0.747460 -1.572289 H -1.312265 -0.119076 -2.120810 H -2.140348 -1.762699 -1.931314 H -1.947484 -0.738189 -0.488725 C -3.384559 -0.115091 -1.822204 O -3.656790 1.037339 -1.421352 N -4.325782 -0.791287 -2.359338 H -4.371004 -1.741107 -2.634251 C -5.697803 -0.324401 -2.454623 H -6.299418 -0.992156 -1.837843 H -5.732226 0.693163 -1.949845 H -5.955534 -0.114495 -3.453873 NMA-30water-NPT-pos-1_09875 FINAL SINGLE POINT ENERGY -248.219063375755 Magnitude (Debye) : 4.08511 C -2.021931 -0.751047 -1.569441 H -1.305512 -0.113569 -2.103965 H -2.119550 -1.788256 -1.933359 H -1.972262 -0.745908 -0.472002 C -3.376078 -0.105348 -1.816460 O -3.658732 1.036608 -1.419571 N -4.328913 -0.791947 -2.365301 H -4.361663 -1.746830 -2.630761 C -5.692714 -0.329138 -2.453093 H -6.310163 -1.014120 -1.853346 H -5.747237 0.702755 -1.990947 H -5.946417 -0.133660 -3.456130 NMA-30water-NPT-pos-1_09876 FINAL SINGLE POINT ENERGY -248.223458174888 Magnitude (Debye) : 3.97203 C -2.024479 -0.754507 -1.566816 H -1.298436 -0.113062 -2.081404 H -2.092571 -1.808752 -1.934364 H -1.991104 -0.753622 -0.459373 C -3.367234 -0.095197 -1.810066 O -3.660043 1.036321 -1.417428 N -4.332970 -0.793428 -2.371935 H -4.342751 -1.761664 -2.629374 C -5.687484 -0.332240 -2.449825 H -6.322080 -1.034213 -1.874918 H -5.763133 0.701054 -2.032912 H -5.943292 -0.157067 -3.469413 NMA-30water-NPT-pos-1_09877 FINAL SINGLE POINT ENERGY -248.226836477417 Magnitude (Debye) : 3.87694 C -2.028326 -0.758077 -1.564221 H -1.290817 -0.117457 -2.053358 H -2.060783 -1.819664 -1.933206 H -2.003718 -0.761561 -0.453094 C -3.358646 -0.085469 -1.803558 O -3.660758 1.036714 -1.414836 N -4.337273 -0.795705 -2.378952 H -4.315214 -1.780737 -2.628984 C -5.682548 -0.334052 -2.445559 H -6.333519 -1.050324 -1.902064 H -5.779458 0.690504 -2.072499 H -5.945165 -0.185409 -3.489931 NMA-30water-NPT-pos-1_09878 FINAL SINGLE POINT ENERGY -248.228255147671 Magnitude (Debye) : 3.80762 C -2.033308 -0.761874 -1.561482 H -1.281914 -0.125768 -2.020752 H -2.026043 -1.819068 -1.929621 H -2.010117 -0.769930 -0.453664 C -3.350864 -0.076876 -1.797413 O -3.660914 1.037984 -1.411726 N -4.341162 -0.798869 -2.386109 H -4.280769 -1.797764 -2.628286 C -5.678320 -0.335109 -2.441325 H -6.343507 -1.061343 -1.933394 H -5.795952 0.676097 -2.106277 H -5.950248 -0.218988 -3.511445 NMA-30water-NPT-pos-1_09879 FINAL SINGLE POINT ENERGY -248.228112372462 Magnitude (Debye) : 3.76702 C -2.039225 -0.765860 -1.558479 H -1.270769 -0.136396 -1.984921 H -1.990414 -1.807800 -1.924257 H -2.010667 -0.778918 -0.459716 C -3.344343 -0.069946 -1.792012 O -3.660541 1.040247 -1.408056 N -4.344029 -0.802957 -2.393172 H -4.241791 -1.807582 -2.626393 C -5.675106 -0.336076 -2.438147 H -6.351809 -1.067237 -1.966703 H -5.812592 0.664216 -2.131257 H -5.956641 -0.257166 -3.527991 NMA-30water-NPT-pos-1_09880 FINAL SINGLE POINT ENERGY -248.227407234688 Magnitude (Debye) : 3.75264 C -2.045834 -0.769814 -1.555154 H -1.256676 -0.147550 -1.947265 H -1.955850 -1.789329 -1.918650 H -2.006085 -0.788711 -0.468261 C -3.339449 -0.064993 -1.787621 O -3.659647 1.043515 -1.403813 N -4.345358 -0.807857 -2.399901 H -4.200932 -1.807621 -2.623103 C -5.673067 -0.337544 -2.436827 H -6.358866 -1.068960 -1.999160 H -5.829384 0.660129 -2.145675 H -5.962768 -0.298314 -3.535539 NMA-30water-NPT-pos-1_09881 FINAL SINGLE POINT ENERGY -248.226519782207 Magnitude (Debye) : 3.75919 C -2.052853 -0.773349 -1.551499 H -1.239683 -0.157718 -1.908963 H -1.923895 -1.769142 -1.915033 H -1.997391 -0.799513 -0.475372 C -3.336456 -0.062125 -1.784398 O -3.658220 1.047698 -1.399021 N -4.344765 -0.813268 -2.406041 H -4.160637 -1.798417 -2.618929 C -5.672252 -0.339793 -2.437818 H -6.365588 -1.068173 -2.027598 H -5.845912 0.665150 -2.149563 H -5.967565 -0.340111 -3.532625 NMA-30water-NPT-pos-1_09882 FINAL SINGLE POINT ENERGY -248.225282990281 Magnitude (Debye) : 3.78257 C -2.059947 -0.776003 -1.547516 H -1.220891 -0.165978 -1.870861 H -1.895548 -1.753177 -1.915806 H -1.985843 -0.811567 -0.477392 C -3.335554 -0.061260 -1.782395 O -3.656229 1.052615 -1.393733 N -4.342026 -0.818711 -2.411330 H -4.122681 -1.783469 -2.615008 C -5.672637 -0.342729 -2.441199 H -6.372942 -1.066749 -2.048906 H -5.861057 0.675892 -2.144656 H -5.970579 -0.379956 -3.520490 NMA-30water-NPT-pos-1_09883 FINAL SINGLE POINT ENERGY -248.223776587680 Magnitude (Debye) : 3.82162 C -2.066734 -0.777444 -1.543166 H -1.202333 -0.172016 -1.833560 H -1.871499 -1.745394 -1.922632 H -1.972918 -0.825147 -0.472368 C -3.336847 -0.062171 -1.781570 O -3.653639 1.058025 -1.388032 N -4.337100 -0.823593 -2.415521 H -4.087917 -1.768355 -2.612881 C -5.674143 -0.346063 -2.446698 H -6.381405 -1.066147 -2.060503 H -5.873261 0.686344 -2.133663 H -5.972040 -0.415409 -3.502972 NMA-30water-NPT-pos-1_09884 FINAL SINGLE POINT ENERGY -248.222519381234 Magnitude (Debye) : 3.87708 C -2.072789 -0.777643 -1.538357 H -1.186480 -0.175925 -1.797600 H -1.852618 -1.745853 -1.935599 H -1.960302 -0.840509 -0.460900 C -3.340344 -0.064525 -1.781799 O -3.650426 1.063651 -1.382025 N -4.330123 -0.827355 -2.418419 H -4.056483 -1.758759 -2.614073 C -5.676645 -0.349553 -2.453767 H -6.390496 -1.066899 -2.060815 H -5.881065 0.690735 -2.119452 H -5.972875 -0.444604 -3.485975 NMA-30water-NPT-pos-1_09885 FINAL SINGLE POINT ENERGY -248.222179033444 Magnitude (Debye) : 3.94968 C -2.077683 -0.776884 -1.532965 H -1.175604 -0.177896 -1.763585 H -1.840168 -1.750996 -1.953165 H -1.949828 -0.857809 -0.445785 C -3.345949 -0.067923 -1.782887 O -3.646587 1.069210 -1.375842 N -4.321348 -0.829667 -2.419935 H -4.028529 -1.757765 -2.619530 C -5.679977 -0.353131 -2.461696 H -6.398674 -1.068480 -2.049608 H -5.883515 0.685346 -2.104501 H -5.974495 -0.466511 -3.476100 NMA-30water-NPT-pos-1_09886 FINAL SINGLE POINT ENERGY -248.223105255904 Magnitude (Debye) : 4.03878 C -2.081079 -0.775602 -1.526876 H -1.171243 -0.177972 -1.732223 H -1.835460 -1.755764 -1.972887 H -1.943274 -0.877061 -0.430742 C -3.353443 -0.071935 -1.784573 O -3.642147 1.074432 -1.369627 N -4.311095 -0.830559 -2.420118 H -4.004936 -1.764234 -2.629243 C -5.683953 -0.356936 -2.469826 H -6.403710 -1.069641 -2.028088 H -5.880317 0.669186 -2.090598 H -5.978197 -0.480869 -3.478210 NMA-30water-NPT-pos-1_09887 FINAL SINGLE POINT ENERGY -248.224900940505 Magnitude (Debye) : 4.14180 C -2.082825 -0.774214 -1.520018 H -1.173846 -0.175883 -1.704274 H -1.839311 -1.755713 -1.992317 H -1.942111 -0.898145 -0.419088 C -3.362467 -0.076123 -1.786536 O -3.637159 1.079075 -1.363531 N -4.299737 -0.830352 -2.419159 H -3.987203 -1.773772 -2.642338 C -5.688387 -0.361291 -2.477774 H -6.403316 -1.069000 -1.998702 H -5.871830 0.644095 -2.078663 H -5.984425 -0.487809 -3.492969 NMA-30water-NPT-pos-1_09888 FINAL SINGLE POINT ENERGY -248.226631815018 Magnitude (Debye) : 4.25364 C -2.082996 -0.773024 -1.512383 H -1.182673 -0.171003 -1.680448 H -1.851703 -1.748167 -2.009623 H -1.947293 -0.920870 -0.412885 C -3.372522 -0.080057 -1.788400 O -3.631689 1.082932 -1.357698 N -4.287731 -0.829495 -2.417350 H -3.976676 -1.781244 -2.657523 C -5.693091 -0.366655 -2.485517 H -6.395771 -1.065624 -1.964677 H -5.858951 0.614472 -2.068645 H -5.992500 -0.487551 -3.516343 NMA-30water-NPT-pos-1_09889 FINAL SINGLE POINT ENERGY -248.227590388562 Magnitude (Debye) : 4.36583 C -2.081894 -0.772182 -1.504038 H -1.195955 -0.162433 -1.661290 H -1.871707 -1.732579 -2.023922 H -1.959149 -0.945045 -0.412582 C -3.382981 -0.083326 -1.789745 O -3.625822 1.085844 -1.352255 N -4.275640 -0.828413 -2.415043 H -3.973861 -1.782867 -2.673560 C -5.697840 -0.373505 -2.493275 H -6.380348 -1.059403 -1.929409 H -5.842887 0.586400 -2.059646 H -6.001075 -0.480477 -3.541649 NMA-30water-NPT-pos-1_09890 FINAL SINGLE POINT ENERGY -248.227785471740 Magnitude (Debye) : 4.46635 C -2.079979 -0.771668 -1.495118 H -1.211370 -0.149258 -1.647040 H -1.897565 -1.710500 -2.035462 H -1.977371 -0.970544 -0.416997 C -3.393138 -0.085558 -1.790140 O -3.619650 1.087708 -1.347294 N -4.264110 -0.827428 -2.412614 H -3.978138 -1.777218 -2.689599 C -5.702359 -0.382159 -2.501288 H -6.357490 -1.051166 -1.895891 H -5.824796 0.565763 -2.050537 H -6.008829 -0.467364 -3.562372 NMA-30water-NPT-pos-1_09891 FINAL SINGLE POINT ENERGY -248.227296208691 Magnitude (Debye) : 4.54162 C -2.077778 -0.771287 -1.485810 H -1.226771 -0.130994 -1.637499 H -1.926932 -1.685227 -2.045634 H -2.001091 -0.997329 -0.423607 C -3.402268 -0.086446 -1.789177 O -3.613270 1.088492 -1.342872 N -4.253820 -0.826716 -2.410413 H -3.987822 -1.765464 -2.705391 C -5.706332 -0.392575 -2.509620 H -6.328753 -1.042547 -1.866288 H -5.805459 0.555763 -2.041034 H -6.014936 -0.449482 -3.574078 NMA-30water-NPT-pos-1_09892 FINAL SINGLE POINT ENERGY -248.225885344737 Magnitude (Debye) : 4.58011 C -2.075764 -0.770700 -1.476326 H -1.240913 -0.108079 -1.631945 H -1.957233 -1.660982 -2.056650 H -2.029046 -1.025419 -0.429240 C -3.409709 -0.085791 -1.786521 O -3.606788 1.088236 -1.339011 N -4.245405 -0.826284 -2.408727 H -4.000455 -1.751023 -2.721359 C -5.709414 -0.404282 -2.518056 H -6.296556 -1.035670 -1.841756 H -5.785303 0.555487 -2.032448 H -6.019261 -0.428501 -3.575230 NMA-30water-NPT-pos-1_09893 FINAL SINGLE POINT ENERGY -248.223646054302 Magnitude (Debye) : 4.57586 C -2.074278 -0.769538 -1.466874 H -1.253750 -0.082128 -1.629144 H -1.986086 -1.641455 -2.070691 H -2.059773 -1.054737 -0.431206 C -3.414945 -0.083558 -1.781967 O -3.600320 1.087061 -1.335705 N -4.239382 -0.826005 -2.407751 H -4.013310 -1.738483 -2.738427 C -5.711247 -0.416511 -2.526124 H -6.263779 -1.032714 -1.822543 H -5.764749 0.560823 -2.027279 H -6.022394 -0.406278 -3.567279 NMA-30water-NPT-pos-1_09894 FINAL SINGLE POINT ENERGY -248.221274712814 Magnitude (Debye) : 4.52971 C -2.073523 -0.767574 -1.457648 H -1.266112 -0.055688 -1.627504 H -2.011593 -1.628202 -2.088704 H -2.091748 -1.084862 -0.428491 C -3.417663 -0.079910 -1.775478 O -3.593991 1.085169 -1.332925 N -4.236063 -0.825719 -2.407599 H -4.024048 -1.731635 -2.757407 C -5.711479 -0.428457 -2.533198 H -6.233265 -1.035433 -1.808352 H -5.744493 0.566721 -2.028031 H -6.025563 -0.384585 -3.554237 NMA-30water-NPT-pos-1_09895 FINAL SINGLE POINT ENERGY -248.219540193107 Magnitude (Debye) : 4.44725 C -2.073620 -0.764836 -1.448818 H -1.278997 -0.031600 -1.625319 H -2.032356 -1.619997 -2.109641 H -2.123398 -1.114829 -0.422275 C -3.417771 -0.075228 -1.767199 O -3.587928 1.082825 -1.330624 N -4.235502 -0.825358 -2.408344 H -4.031241 -1.731430 -2.778181 C -5.709814 -0.439481 -2.538628 H -6.207348 -1.044751 -1.798863 H -5.725518 0.569057 -2.036208 H -6.030344 -0.364893 -3.541557 NMA-30water-NPT-pos-1_09896 FINAL SINGLE POINT ENERGY -248.218894867278 Magnitude (Debye) : 4.33758 C -2.074668 -0.761591 -1.440522 H -1.292931 -0.012282 -1.621024 H -2.047344 -1.613713 -2.130822 H -2.153090 -1.143184 -0.415338 C -3.415382 -0.070077 -1.757443 O -3.582246 1.080353 -1.328732 N -4.237500 -0.824991 -2.410040 H -4.034465 -1.735484 -2.799328 C -5.706073 -0.449209 -2.541905 H -6.187573 -1.060563 -1.794153 H -5.708916 0.565538 -2.051884 H -6.038066 -0.348353 -3.534084 NMA-30water-NPT-pos-1_09897 FINAL SINGLE POINT ENERGY -248.219526443503 Magnitude (Debye) : 4.21141 C -2.076778 -0.758217 -1.432865 H -1.307612 0.000787 -1.613378 H -2.055830 -1.605921 -2.149066 H -2.179218 -1.168320 -0.410812 C -3.410772 -0.065139 -1.746644 O -3.577040 1.078105 -1.327157 N -4.241656 -0.824751 -2.412704 H -4.033975 -1.739596 -2.818617 C -5.700259 -0.457521 -2.542845 H -6.174663 -1.081815 -1.794796 H -5.695705 0.555996 -2.073683 H -6.049047 -0.336051 -3.533776 NMA-30water-NPT-pos-1_09898 FINAL SINGLE POINT ENERGY -248.221147681065 Magnitude (Debye) : 4.08185 C -2.080058 -0.755095 -1.425914 H -1.321867 0.007310 -1.601555 H -2.057413 -1.594149 -2.161796 H -2.200386 -1.188903 -0.411012 C -3.404348 -0.061110 -1.735303 O -3.572384 1.076426 -1.325792 N -4.247443 -0.824725 -2.416285 H -4.030320 -1.739881 -2.833919 C -5.692599 -0.464511 -2.541672 H -6.168665 -1.106780 -1.801635 H -5.686716 0.542399 -2.098981 H -6.062210 -0.329274 -3.538887 NMA-30water-NPT-pos-1_09899 FINAL SINGLE POINT ENERGY -248.223296277533 Magnitude (Debye) : 3.96412 C -2.084582 -0.752529 -1.419706 H -1.333846 0.008129 -1.585140 H -2.052061 -1.577460 -2.167698 H -2.215612 -1.204229 -0.416760 C -3.396604 -0.058592 -1.723931 O -3.568328 1.075606 -1.324526 N -4.254270 -0.824892 -2.420643 H -4.024051 -1.734186 -2.843938 C -5.683511 -0.470443 -2.538910 H -6.169139 -1.133402 -1.815390 H -5.682543 0.528543 -2.124287 H -6.075408 -0.329426 -3.545326 NMA-30water-NPT-pos-1_09900 FINAL SINGLE POINT ENERGY -248.225676847239 Magnitude (Debye) : 3.87339 C -2.090341 -0.750692 -1.414252 H -1.341447 0.004896 -1.564034 H -2.040076 -1.556594 -2.167007 H -2.224459 -1.214436 -0.427140 C -3.388092 -0.057989 -1.712996 O -3.564891 1.075838 -1.323263 N -4.261529 -0.825107 -2.425541 H -4.015539 -1.722638 -2.848554 C -5.673520 -0.475677 -2.535185 H -6.175303 -1.159613 -1.836296 H -5.683557 0.519077 -2.145912 H -6.086178 -0.337626 -3.548870 NMA-30water-NPT-pos-1_09901 FINAL SINGLE POINT ENERGY -248.228004233986 Magnitude (Debye) : 3.82115 C -2.097200 -0.749589 -1.409540 H -1.342939 -0.000517 -1.538313 H -2.022003 -1.533825 -2.161522 H -2.227091 -1.220569 -0.439604 C -3.379398 -0.059441 -1.702885 O -3.562056 1.077174 -1.321938 N -4.268627 -0.825117 -2.430658 H -4.004867 -1.707540 -2.848835 C -5.663185 -0.480534 -2.531034 H -6.186157 -1.183603 -1.863861 H -5.689929 0.517617 -2.160917 H -6.092403 -0.354314 -3.546741 NMA-30water-NPT-pos-1_09902 FINAL SINGLE POINT ENERGY -248.229712422361 Magnitude (Debye) : 3.81199 C -2.104863 -0.749047 -1.405536 H -1.337661 -0.006723 -1.508109 H -1.998497 -1.512497 -2.154271 H -2.224213 -1.224450 -0.450458 C -3.371127 -0.062813 -1.693894 O -3.559776 1.079526 -1.320526 N -4.275012 -0.824607 -2.435623 H -3.991862 -1.692680 -2.846710 C -5.653057 -0.485126 -2.526794 H -6.200593 -1.204019 -1.896770 H -5.701592 0.524676 -2.167963 H -6.092715 -0.379057 -3.538253 NMA-30water-NPT-pos-1_09903 FINAL SINGLE POINT ENERGY -248.230246555288 Magnitude (Debye) : 3.84249 C -2.112870 -0.748790 -1.402175 H -1.326467 -0.013277 -1.473614 H -1.970237 -1.496065 -2.148617 H -2.216887 -1.228225 -0.455912 C -3.363889 -0.067719 -1.686229 O -3.557984 1.082680 -1.319044 N -4.280180 -0.823298 -2.440077 H -3.976381 -1.681897 -2.844252 C -5.643667 -0.489297 -2.522584 H -6.217470 -1.220095 -1.932941 H -5.718097 0.537067 -2.167480 H -6.086671 -0.410541 -3.524895 NMA-30water-NPT-pos-1_09904 FINAL SINGLE POINT ENERGY -248.229371256443 Magnitude (Debye) : 3.90265 C -2.120631 -0.748610 -1.399348 H -1.311625 -0.020628 -1.435211 H -1.938034 -1.486723 -2.146836 H -2.206287 -1.233621 -0.453568 C -3.358256 -0.073606 -1.680016 O -3.556599 1.086339 -1.317543 N -4.283658 -0.821061 -2.443735 H -3.958846 -1.677272 -2.842742 C -5.635497 -0.492736 -2.518342 H -6.235637 -1.231678 -1.969710 H -5.738515 0.549386 -2.161095 H -6.074766 -0.446722 -3.510060 NMA-30water-NPT-pos-1_09905 FINAL SINGLE POINT ENERGY -248.227188483847 Magnitude (Debye) : 3.97884 C -2.127473 -0.748533 -1.396888 H -1.296208 -0.029628 -1.393622 H -1.903134 -1.484344 -2.148929 H -2.193548 -1.241271 -0.443636 C -3.354719 -0.079843 -1.675312 O -3.555528 1.090163 -1.316087 N -4.284988 -0.817984 -2.446427 H -3.940650 -1.678099 -2.842128 C -5.628947 -0.495145 -2.513911 H -6.253934 -1.239136 -2.004128 H -5.761532 0.556271 -2.150875 H -6.058199 -0.485119 -3.498319 NMA-30water-NPT-pos-1_09906 FINAL SINGLE POINT ENERGY -248.224294411740 Magnitude (Debye) : 4.05910 C -2.132717 -0.748850 -1.394567 H -1.283275 -0.040940 -1.349958 H -1.867428 -1.486619 -2.152673 H -2.179799 -1.250612 -0.428933 C -3.353635 -0.085813 -1.672112 O -3.554678 1.093820 -1.314738 N -4.283770 -0.814314 -2.448077 H -3.923976 -1.681524 -2.841318 C -5.624321 -0.496355 -2.509157 H -6.271177 -1.243174 -2.033345 H -5.785691 0.554022 -2.138777 H -6.038354 -0.523164 -3.494013 NMA-30water-NPT-pos-1_09907 FINAL SINGLE POINT ENERGY -248.221891524944 Magnitude (Debye) : 4.13557 C -2.135778 -0.749982 -1.392125 H -1.275184 -0.054613 -1.305634 H -1.833263 -1.490264 -2.154852 H -2.166283 -1.260425 -0.413624 C -3.355177 -0.090990 -1.670357 O -3.553968 1.097019 -1.313546 N -4.279756 -0.810333 -2.448663 H -3.911075 -1.684229 -2.838964 C -5.621835 -0.496393 -2.504103 H -6.286171 -1.244619 -2.055026 H -5.809656 0.541336 -2.126347 H -6.016131 -0.558453 -3.499441 NMA-30water-NPT-pos-1_09908 FINAL SINGLE POINT ENERGY -248.220939339821 Magnitude (Debye) : 4.20557 C -2.136282 -0.752315 -1.389302 H -1.273152 -0.069892 -1.262191 H -1.802933 -1.492333 -2.152676 H -2.154361 -1.269566 -0.401667 C -3.359302 -0.094982 -1.669937 O -3.553344 1.099528 -1.312548 N -4.272933 -0.806246 -2.448174 H -3.903536 -1.683927 -2.834142 C -5.621611 -0.495506 -2.499018 H -6.297768 -1.244282 -2.067681 H -5.832452 0.519536 -2.114512 H -5.991629 -0.588808 -3.513643 NMA-30water-NPT-pos-1_09909 FINAL SINGLE POINT ENERGY -248.221317032276 Magnitude (Debye) : 4.27020 C -2.134135 -0.756084 -1.385880 H -1.277065 -0.085221 -1.221076 H -1.778163 -1.491028 -2.144663 H -2.145419 -1.277463 -0.395738 C -3.365724 -0.097551 -1.670682 O -3.552776 1.101190 -1.311763 N -4.263557 -0.802137 -2.446603 H -3.901854 -1.680112 -2.826683 C -5.623613 -0.494161 -2.494381 H -6.304940 -1.242924 -2.070807 H -5.853629 0.492480 -2.103412 H -5.964516 -0.612288 -3.532776 NMA-30water-NPT-pos-1_09910 FINAL SINGLE POINT ENERGY -248.222193286713 Magnitude (Debye) : 4.33255 C -2.129551 -0.761318 -1.381703 H -1.285565 -0.098414 -1.183440 H -1.759751 -1.486014 -2.131001 H -2.140725 -1.284333 -0.396755 C -3.373919 -0.098593 -1.672363 O -3.552258 1.101917 -1.311190 N -4.252134 -0.797960 -2.443947 H -3.905338 -1.674190 -2.817195 C -5.627593 -0.492969 -2.490745 H -6.306904 -1.241320 -2.064816 H -5.873315 0.465970 -2.092383 H -5.934731 -0.627340 -3.551746 NMA-30water-NPT-pos-1_09911 FINAL SINGLE POINT ENERGY -248.222826665757 Magnitude (Debye) : 4.39533 C -2.123007 -0.767834 -1.376684 H -1.296423 -0.107030 -1.150018 H -1.747383 -1.478459 -2.113604 H -2.141318 -1.291185 -0.403810 C -3.383177 -0.098113 -1.674690 O -3.551805 1.101694 -1.310818 N -4.239373 -0.793594 -2.440234 H -3.912378 -1.669037 -2.806842 C -5.633120 -0.492535 -2.488583 H -6.303234 -1.240298 -2.050824 H -5.892009 0.446226 -2.080335 H -5.902972 -0.633034 -3.565979 NMA-30water-NPT-pos-1_09912 FINAL SINGLE POINT ENERGY -248.223021407116 Magnitude (Debye) : 4.45879 C -2.115150 -0.775235 -1.370790 H -1.307245 -0.108970 -1.121146 H -1.739655 -1.470824 -2.095889 H -2.147923 -1.299659 -0.414390 C -3.392659 -0.096181 -1.677324 O -3.551454 1.100581 -1.310624 N -4.226103 -0.788930 -2.435571 H -3.921036 -1.667892 -2.796855 C -5.639670 -0.493237 -2.488139 H -6.293910 -1.240674 -2.030412 H -5.909989 0.437433 -2.066639 H -5.870788 -0.629232 -3.572630 NMA-30water-NPT-pos-1_09913 FINAL SINGLE POINT ENERGY -248.222648444402 Magnitude (Debye) : 4.51835 C -2.106656 -0.782964 -1.364026 H -1.316316 -0.103212 -1.096919 H -1.734405 -1.466209 -2.082057 H -2.160880 -1.311671 -0.424998 C -3.401467 -0.092901 -1.679887 O -3.551253 1.098700 -1.310583 N -4.213167 -0.783998 -2.430184 H -3.929768 -1.672704 -2.787836 C -5.646744 -0.495063 -2.489311 H -6.279252 -1.243073 -2.005439 H -5.926689 0.439743 -2.052021 H -5.840372 -0.616622 -3.571199 NMA-30water-NPT-pos-1_09914 FINAL SINGLE POINT ENERGY -248.221524006489 Magnitude (Debye) : 4.56493 C -2.098080 -0.790423 -1.356425 H -1.323179 -0.090382 -1.077392 H -1.729491 -1.467090 -2.075671 H -2.180095 -1.328782 -0.432288 C -3.408709 -0.088405 -1.681985 O -3.551241 1.096236 -1.310655 N -4.201327 -0.779051 -2.424433 H -3.937842 -1.682878 -2.779286 C -5.653903 -0.497647 -2.491630 H -6.259804 -1.247735 -1.977946 H -5.940649 0.449492 -2.038562 H -5.814231 -0.596610 -3.563690 NMA-30water-NPT-pos-1_09915 FINAL SINGLE POINT ENERGY -248.219729560670 Magnitude (Debye) : 4.58634 C -2.089772 -0.797166 -1.348061 H -1.328585 -0.072771 -1.062644 H -1.723748 -1.473877 -2.077960 H -2.204937 -1.351432 -0.434492 C -3.413570 -0.082871 -1.683253 O -3.551444 1.093431 -1.310784 N -4.191223 -0.774522 -2.418762 H -3.945192 -1.695489 -2.769784 C -5.660767 -0.500472 -2.494365 H -6.236246 -1.254425 -1.950103 H -5.950137 0.461360 -2.028785 H -5.794793 -0.571087 -3.554256 NMA-30water-NPT-pos-1_09916 FINAL SINGLE POINT ENERGY -248.217776716707 Magnitude (Debye) : 4.57280 C -2.081907 -0.803037 -1.339052 H -1.333869 -0.053736 -1.052649 H -1.717436 -1.484408 -2.087076 H -2.234125 -1.378437 -0.432295 C -3.415399 -0.076562 -1.683414 O -3.551878 1.090581 -1.310900 N -4.183352 -0.770880 -2.413607 H -3.951933 -1.706808 -2.757703 C -5.667003 -0.503071 -2.496717 H -6.209425 -1.262521 -1.924129 H -5.953830 0.470567 -2.024629 H -5.784008 -0.542102 -3.547997 NMA-30water-NPT-pos-1_09917 FINAL SINGLE POINT ENERGY -248.216648960284 Magnitude (Debye) : 4.52124 C -2.074592 -0.808149 -1.329541 H -1.340181 -0.036786 -1.047085 H -1.711806 -1.494921 -2.099013 H -2.265717 -1.407183 -0.428424 C -3.413776 -0.069866 -1.682343 O -3.552562 1.088021 -1.310915 N -4.178055 -0.768464 -2.409301 H -3.958008 -1.713957 -2.741918 C -5.672319 -0.505138 -2.498074 H -6.180458 -1.271244 -1.902111 H -5.951174 0.474093 -2.026880 H -5.783014 -0.511558 -3.548746 NMA-30water-NPT-pos-1_09918 FINAL SINGLE POINT ENERGY -248.216924138222 Magnitude (Debye) : 4.43781 C -2.067971 -0.812749 -1.319685 H -1.347946 -0.024759 -1.045194 H -1.708262 -1.501650 -2.109359 H -2.297339 -1.434448 -0.426275 C -3.408547 -0.063301 -1.680089 O -3.553510 1.086103 -1.310735 N -4.175494 -0.767371 -2.406007 H -3.963058 -1.715940 -2.722175 C -5.676459 -0.506549 -2.498222 H -6.150798 -1.279922 -1.885756 H -5.942455 0.471116 -2.035008 H -5.791958 -0.481165 -3.556893 NMA-30water-NPT-pos-1_09919 FINAL SINGLE POINT ENERGY -248.218409698501 Magnitude (Debye) : 4.33658 C -2.062261 -0.817083 -1.309643 H -1.356637 -0.019285 -1.045760 H -1.707748 -1.501970 -2.114708 H -2.326586 -1.457319 -0.428552 C -3.399817 -0.057471 -1.676862 O -3.554721 1.085145 -1.310265 N -4.175632 -0.767430 -2.403704 H -3.966469 -1.713952 -2.699128 C -5.679184 -0.507330 -2.497392 H -6.122226 -1.288196 -1.876161 H -5.928709 0.463066 -2.047212 H -5.810034 -0.452621 -3.569061 NMA-30water-NPT-pos-1_09920 FINAL SINGLE POINT ENERGY -248.220471291432 Magnitude (Debye) : 4.23609 C -2.057741 -0.821318 -1.299588 H -1.364824 -0.020578 -1.047191 H -1.710487 -1.494901 -2.113391 H -2.351434 -1.473847 -0.436485 C -3.387925 -0.052961 -1.672978 O -3.556173 1.085386 -1.309429 N -4.178258 -0.768248 -2.402222 H -3.967504 -1.711035 -2.674103 C -5.680285 -0.507628 -2.496100 H -6.096736 -1.296086 -1.873686 H -5.911563 0.453389 -2.060636 H -5.835684 -0.427712 -3.579934 NMA-30water-NPT-pos-1_09921 FINAL SINGLE POINT ENERGY -248.222780650258 Magnitude (Debye) : 4.15396 C -2.054715 -0.825501 -1.289686 H -1.370437 -0.027558 -1.047667 H -1.715939 -1.481198 -2.105747 H -2.370571 -1.483404 -0.449548 C -3.373402 -0.050211 -1.668778 O -3.557824 1.086932 -1.308196 N -4.183020 -0.769341 -2.401321 H -3.965575 -1.710918 -2.648624 C -5.679610 -0.507661 -2.494929 H -6.076349 -1.303902 -1.877969 H -5.892927 0.446720 -2.071878 H -5.866880 -0.408149 -3.584614 NMA-30water-NPT-pos-1_09922 FINAL SINGLE POINT ENERGY -248.225324128057 Magnitude (Debye) : 4.10069 C -2.053450 -0.829516 -1.280086 H -1.371259 -0.038339 -1.045382 H -1.722858 -1.463216 -2.094101 H -2.383605 -1.486833 -0.465492 C -3.356924 -0.049416 -1.664571 O -3.559598 1.089723 -1.306585 N -4.189444 -0.770313 -2.400775 H -3.960617 -1.716147 -2.623822 C -5.677099 -0.507617 -2.494316 H -6.062878 -1.312017 -1.888079 H -5.874508 0.447153 -2.077870 H -5.901398 -0.395269 -3.580111 NMA-30water-NPT-pos-1_09923 FINAL SINGLE POINT ENERGY -248.227682296194 Magnitude (Debye) : 4.07707 C -2.054097 -0.833063 -1.270898 H -1.365606 -0.051026 -1.038829 H -1.729479 -1.444487 -2.082343 H -2.391133 -1.486404 -0.480600 C -3.339259 -0.050483 -1.660580 O -3.561377 1.093536 -1.304666 N -4.196944 -0.770998 -2.400408 H -3.953412 -1.726510 -2.600103 C -5.672804 -0.507520 -2.494411 H -6.057661 -1.320562 -1.902751 H -5.857335 0.456086 -2.076900 H -5.937087 -0.389775 -3.565863 NMA-30water-NPT-pos-1_09924 FINAL SINGLE POINT ENERGY -248.229184351482 Magnitude (Debye) : 4.07661 C -2.056617 -0.835702 -1.262209 H -1.353010 -0.064562 -1.027089 H -1.733946 -1.428796 -2.074794 H -2.394560 -1.485406 -0.490384 C -3.321229 -0.053058 -1.656938 O -3.563000 1.098013 -1.302540 N -4.204853 -0.771471 -2.400099 H -3.945577 -1.739081 -2.577331 C -5.666891 -0.507178 -2.495021 H -6.061333 -1.329157 -1.920619 H -5.841649 0.471216 -2.069096 H -5.972118 -0.391581 -3.543698 NMA-30water-NPT-pos-1_09925 FINAL SINGLE POINT ENERGY -248.229542381391 Magnitude (Debye) : 4.09030 C -2.060743 -0.837017 -1.254116 H -1.334563 -0.079131 -1.010001 H -1.735031 -1.418822 -2.074313 H -2.395532 -1.487128 -0.490924 C -3.303679 -0.056614 -1.653713 O -3.564287 1.102729 -1.300326 N -4.212484 -0.771934 -2.399751 H -3.939135 -1.749867 -2.555308 C -5.659614 -0.506285 -2.495670 H -6.073669 -1.336791 -1.940396 H -5.827221 0.487677 -2.056025 H -6.005199 -0.399799 -3.517457 NMA-30water-NPT-pos-1_09926 FINAL SINGLE POINT ENERGY -248.228925917484 Magnitude (Debye) : 4.11006 C -2.066028 -0.836850 -1.246724 H -1.312703 -0.095866 -0.988150 H -1.732757 -1.415075 -2.080636 H -2.395121 -1.493407 -0.480600 C -3.287436 -0.060537 -1.650925 O -3.565056 1.107256 -1.298141 N -4.219206 -0.772585 -2.399268 H -3.935925 -1.755686 -2.534126 C -5.651288 -0.504583 -2.495757 H -6.093544 -1.341953 -1.960905 H -5.813786 0.500236 -2.039850 H -6.035605 -0.412891 -3.492124 NMA-30water-NPT-pos-1_09927 FINAL SINGLE POINT ENERGY -248.227390590890 Magnitude (Debye) : 4.13061 C -2.071936 -0.835425 -1.240078 H -1.290563 -0.116106 -0.962672 H -1.728423 -1.416019 -2.090388 H -2.393352 -1.503653 -0.461085 C -3.273266 -0.064223 -1.648581 O -3.565143 1.111210 -1.296088 N -4.224492 -0.773527 -2.398546 H -3.937123 -1.755338 -2.514237 C -5.642279 -0.501950 -2.494737 H -6.119031 -1.342965 -1.981009 H -5.801276 0.505008 -2.022610 H -6.062848 -0.428954 -3.472348 NMA-30water-NPT-pos-1_09928 FINAL SINGLE POINT ENERGY -248.225088162906 Magnitude (Debye) : 4.14878 C -2.077939 -0.833264 -1.234101 H -1.271211 -0.140663 -0.934991 H -1.723973 -1.419202 -2.098768 H -2.389527 -1.515265 -0.436657 C -3.261832 -0.067141 -1.646672 O -3.564411 1.114283 -1.294246 N -4.227939 -0.774730 -2.397474 H -3.942979 -1.749989 -2.496353 C -5.633005 -0.498406 -2.492307 H -6.147632 -1.338408 -1.999517 H -5.789888 0.500256 -2.005815 H -6.086019 -0.446020 -3.460769 NMA-30water-NPT-pos-1_09929 FINAL SINGLE POINT ENERGY -248.222517570550 Magnitude (Debye) : 4.16323 C -2.083579 -0.830994 -1.228603 H -1.257030 -0.169380 -0.906552 H -1.721250 -1.422418 -2.101464 H -2.382998 -1.525006 -0.412418 C -3.253650 -0.068872 -1.645186 O -3.562761 1.116253 -1.292673 N -4.229293 -0.776035 -2.395944 H -3.952801 -1.742943 -2.481261 C -5.623941 -0.494099 -2.488482 H -6.176630 -1.327487 -2.015164 H -5.780062 0.486617 -1.990234 H -6.103300 -0.462212 -3.457223 NMA-30water-NPT-pos-1_09930 FINAL SINGLE POINT ENERGY -248.220609418450 Magnitude (Debye) : 4.17306 C -2.088518 -0.829187 -1.223348 H -1.249310 -0.201006 -0.878607 H -1.721516 -1.424351 -2.095807 H -2.373733 -1.530280 -0.392701 C -3.249071 -0.069136 -1.644101 O -3.560143 1.116992 -1.291407 N -4.228441 -0.777210 -2.393871 H -3.965223 -1.738683 -2.469619 C -5.615573 -0.489283 -2.483560 H -6.203465 -1.310268 -2.026685 H -5.772442 0.467033 -1.975775 H -6.112181 -0.475756 -3.459392 NMA-30water-NPT-pos-1_09931 FINAL SINGLE POINT ENERGY -248.220158310229 Magnitude (Debye) : 4.17733 C -2.092580 -0.828256 -1.218107 H -1.248047 -0.233304 -0.852050 H -1.725221 -1.424793 -2.081186 H -2.362492 -1.529788 -0.380203 C -3.248252 -0.067816 -1.643379 O -3.556557 1.116464 -1.290471 N -4.225391 -0.778057 -2.391206 H -3.978774 -1.741061 -2.461750 C -5.608299 -0.484296 -2.477984 H -6.226072 -1.287740 -2.032927 H -5.767770 0.446340 -1.961505 H -6.110241 -0.485025 -3.464226 NMA-30water-NPT-pos-1_09932 FINAL SINGLE POINT ENERGY -248.221398380555 Magnitude (Debye) : 4.17416 C -2.095774 -0.828402 -1.212692 H -1.251976 -0.263327 -0.827348 H -1.731929 -1.424667 -2.059085 H -2.350755 -1.523739 -0.375656 C -3.251138 -0.064972 -1.642960 O -3.552047 1.114725 -1.289872 N -4.220228 -0.778548 -2.387939 H -3.992466 -1.751216 -2.457509 C -5.602344 -0.479477 -2.472210 H -6.243117 -1.261741 -2.032971 H -5.766689 0.430186 -1.946025 H -6.095924 -0.488653 -3.469125 NMA-30water-NPT-pos-1_09933 FINAL SINGLE POINT ENERGY -248.223780107417 Magnitude (Debye) : 4.16152 C -2.098276 -0.829580 -1.206971 H -1.258913 -0.287880 -0.804580 H -1.740347 -1.425907 -2.032864 H -2.340567 -1.513821 -0.377767 C -3.257457 -0.060853 -1.642760 O -3.546699 1.111928 -1.289592 N -4.213104 -0.778871 -2.384098 H -4.005963 -1.766744 -2.456283 C -5.597733 -0.475029 -2.466568 H -6.254092 -1.234707 -2.026253 H -5.769410 0.423152 -1.928362 H -6.068975 -0.485687 -3.472542 NMA-30water-NPT-pos-1_09934 FINAL SINGLE POINT ENERGY -248.226295825735 Magnitude (Debye) : 4.13891 C -2.100367 -0.831509 -1.200893 H -1.266442 -0.304130 -0.783674 H -1.748579 -1.431065 -2.007098 H -2.334316 -1.502987 -0.383384 C -3.266738 -0.055892 -1.642682 O -3.540638 1.108331 -1.289590 N -4.204272 -0.779345 -2.379744 H -4.019195 -1.782939 -2.457142 C -5.594331 -0.470897 -2.461156 H -6.259231 -1.209278 -2.012683 H -5.775390 0.426855 -1.909005 H -6.030552 -0.475705 -3.474171 NMA-30water-NPT-pos-1_09935 FINAL SINGLE POINT ENERGY -248.228333822059 Magnitude (Debye) : 4.10839 C -2.102324 -0.833754 -1.194506 H -1.272821 -0.310266 -0.764762 H -1.754707 -1.442423 -1.986180 H -2.334374 -1.494857 -0.388152 C -3.278346 -0.050684 -1.642633 O -3.534037 1.104297 -1.289802 N -4.194113 -0.780272 -2.374963 H -4.031881 -1.795023 -2.459064 C -5.591910 -0.466765 -2.455818 H -6.259230 -1.187763 -1.992803 H -5.783285 0.439491 -1.890192 H -5.983093 -0.458850 -3.474883 NMA-30water-NPT-pos-1_09936 FINAL SINGLE POINT ENERGY -248.229831340053 Magnitude (Debye) : 4.07440 C -2.104313 -0.835908 -1.187961 H -1.277681 -0.305980 -0.748462 H -1.757596 -1.460727 -1.972468 H -2.342550 -1.492535 -0.387963 C -3.291526 -0.045938 -1.642532 O -3.527097 1.100279 -1.290134 N -4.183123 -0.781824 -2.369854 H -4.043311 -1.799920 -2.461134 C -5.590199 -0.462207 -2.450222 H -6.254823 -1.171652 -1.967921 H -5.791271 0.457140 -1.875070 H -5.929922 -0.435789 -3.476361 NMA-30water-NPT-pos-1_09937 FINAL SINGLE POINT ENERGY -248.230517074829 Magnitude (Debye) : 4.04338 C -2.106360 -0.837792 -1.181436 H -1.282107 -0.292513 -0.735859 H -1.757402 -1.484390 -1.965181 H -2.359449 -1.497115 -0.380845 C -3.305448 -0.042395 -1.642306 O -3.520023 1.096771 -1.290475 N -4.171875 -0.783999 -2.364512 H -4.052393 -1.797116 -2.462691 C -5.588923 -0.456859 -2.444013 H -6.246460 -1.161338 -1.940126 H -5.797525 0.475619 -1.866460 H -5.874643 -0.407604 -3.480259 NMA-30water-NPT-pos-1_09938 FINAL SINGLE POINT ENERGY -248.229594376554 Magnitude (Debye) : 4.02397 C -2.108429 -0.839531 -1.175017 H -1.288059 -0.272260 -0.728142 H -1.755341 -1.509938 -1.961033 H -2.384103 -1.506926 -0.367980 C -3.319259 -0.040717 -1.641868 O -3.513001 1.094240 -1.290712 N -4.160963 -0.786621 -2.359023 H -4.057871 -1.788799 -2.463423 C -5.587831 -0.450511 -2.436976 H -6.234268 -1.156213 -1.912095 H -5.800584 0.491758 -1.866007 H -5.820530 -0.375712 -3.487075 NMA-30water-NPT-pos-1_09939 FINAL SINGLE POINT ENERGY -248.226670082559 Magnitude (Debye) : 4.02624 C -2.110527 -0.841447 -1.168664 H -1.297520 -0.248112 -0.726158 H -1.752974 -1.533355 -1.955984 H -2.414180 -1.518261 -0.352885 C -3.332147 -0.041368 -1.641093 O -3.506182 1.093054 -1.290755 N -4.150974 -0.789396 -2.353470 H -4.058591 -1.779326 -2.463375 C -5.586700 -0.443120 -2.429153 H -6.218300 -1.155040 -1.886677 H -5.799547 0.503978 -1.873845 H -5.770248 -0.341832 -3.495436 NMA-30water-NPT-pos-1_09940 FINAL SINGLE POINT ENERGY -248.222527594482 Magnitude (Debye) : 4.05966 C -2.112749 -0.843877 -1.162268 H -1.311793 -0.222827 -0.730090 H -1.751566 -1.551331 -1.946763 H -2.446636 -1.526958 -0.339558 C -3.343381 -0.044514 -1.639796 O -3.499671 1.093407 -1.290556 N -4.142445 -0.792015 -2.347945 H -4.053774 -1.773730 -2.462827 C -5.585306 -0.434791 -2.420845 H -6.198850 -1.156417 -1.866399 H -5.794132 0.512484 -1.888590 H -5.725945 -0.307932 -3.502495 NMA-30water-NPT-pos-1_09941 FINAL SINGLE POINT ENERGY -248.218542069295 Magnitude (Debye) : 4.12706 C -2.115287 -0.847042 -1.155718 H -1.331115 -0.198572 -0.739350 H -1.751747 -1.561961 -1.931662 H -2.478426 -1.529702 -0.330988 C -3.352339 -0.049982 -1.637726 O -3.493526 1.095290 -1.290120 N -4.135827 -0.794320 -2.342566 H -4.043240 -1.775371 -2.462010 C -5.583386 -0.425747 -2.412516 H -6.176676 -1.159134 -1.853061 H -5.784642 0.519199 -1.907532 H -5.689434 -0.276060 -3.505161 NMA-30water-NPT-pos-1_09942 FINAL SINGLE POINT ENERGY -248.215569694661 Magnitude (Debye) : 4.22113 C -2.118395 -0.850990 -1.148931 H -1.354583 -0.176662 -0.752640 H -1.753400 -1.565024 -1.910790 H -2.507032 -1.524667 -0.328447 C -3.358527 -0.057306 -1.634594 O -3.487762 1.098495 -1.289497 N -4.131447 -0.796418 -2.337478 H -4.027542 -1.784012 -2.460822 C -5.580647 -0.416302 -2.404673 H -6.153063 -1.162367 -1.847515 H -5.771827 0.527334 -1.927076 H -5.662237 -0.248094 -3.501329 NMA-30water-NPT-pos-1_09943 FINAL SINGLE POINT ENERGY -248.213758941663 Magnitude (Debye) : 4.32484 C -2.122359 -0.855579 -1.141861 H -1.380351 -0.157505 -0.768144 H -1.755658 -1.562027 -1.886053 H -2.530813 -1.511716 -0.331307 C -3.361615 -0.065831 -1.630128 O -3.482366 1.102675 -1.288769 N -4.129489 -0.798644 -2.332842 H -4.007965 -1.796008 -2.458807 C -5.576820 -0.406782 -2.397752 H -6.129767 -1.165713 -1.849646 H -5.756603 0.540283 -1.943522 H -5.645537 -0.225498 -3.490582 NMA-30water-NPT-pos-1_09944 FINAL SINGLE POINT ENERGY -248.212933034578 Magnitude (Debye) : 4.41722 C -2.127441 -0.860479 -1.134497 H -1.406026 -0.140772 -0.783814 H -1.757029 -1.555997 -1.860854 H -2.549226 -1.492404 -0.337063 C -3.361473 -0.074848 -1.624152 O -3.477321 1.107409 -1.288031 N -4.129982 -0.801372 -2.328791 H -3.986348 -1.806434 -2.455427 C -5.571719 -0.397401 -2.392011 H -6.108843 -1.169096 -1.858506 H -5.739695 0.559915 -1.954050 H -5.640087 -0.209131 -3.474377 NMA-30water-NPT-pos-1_09945 FINAL SINGLE POINT ENERGY -248.213038382074 Magnitude (Debye) : 4.48036 C -2.133795 -0.865210 -1.126886 H -1.429219 -0.125825 -0.797712 H -1.755747 -1.550769 -1.839250 H -2.562893 -1.469796 -0.341554 C -3.358204 -0.083715 -1.616640 O -3.472603 1.112263 -1.287378 N -4.132787 -0.804830 -2.325370 H -3.964766 -1.811358 -2.450364 C -5.565286 -0.388176 -2.387462 H -6.092354 -1.172537 -1.872579 H -5.721399 0.585202 -1.957421 H -5.646161 -0.199138 -3.455824 NMA-30water-NPT-pos-1_09946 FINAL SINGLE POINT ENERGY -248.214232983863 Magnitude (Debye) : 4.50466 C -2.141375 -0.869258 -1.119172 H -1.448094 -0.112271 -0.808325 H -1.750495 -1.549607 -1.824430 H -2.573339 -1.447886 -0.339676 C -3.352144 -0.091920 -1.607744 O -3.468178 1.116828 -1.286882 N -4.137598 -0.808990 -2.322513 H -3.945178 -1.809135 -2.443688 C -5.557582 -0.378951 -2.383890 H -6.082016 -1.175844 -1.890108 H -5.701665 0.612364 -1.953950 H -5.663512 -0.194960 -3.439012 NMA-30water-NPT-pos-1_09947 FINAL SINGLE POINT ENERGY -248.216732352415 Magnitude (Debye) : 4.49002 C -2.149899 -0.872268 -1.111591 H -1.461712 -0.100398 -0.814738 H -1.741283 -1.553702 -1.817095 H -2.582174 -1.430386 -0.326942 C -3.343840 -0.099092 -1.597776 O -3.463997 1.120742 -1.286597 N -4.143988 -0.813565 -2.320048 H -3.929124 -1.800797 -2.435872 C -5.548775 -0.369534 -2.380977 H -6.078879 -1.178323 -1.909422 H -5.680396 0.636441 -1.944911 H -5.691348 -0.195541 -3.427736 NMA-30water-NPT-pos-1_09948 FINAL SINGLE POINT ENERGY -248.219820097913 Magnitude (Debye) : 4.44530 C -2.158920 -0.874206 -1.104344 H -1.470040 -0.091246 -0.816609 H -1.729798 -1.561730 -1.815024 H -2.589903 -1.419188 -0.301609 C -3.334002 -0.104976 -1.587160 O -3.460002 1.123699 -1.286555 N -4.151457 -0.818065 -2.317734 H -3.917523 -1.789731 -2.427706 C -5.539134 -0.359824 -2.378484 H -6.083130 -1.178667 -1.929115 H -5.657702 0.653071 -1.931905 H -5.728196 -0.199664 -3.423818 NMA-30water-NPT-pos-1_09949 FINAL SINGLE POINT ENERGY -248.222090052440 Magnitude (Debye) : 4.38491 C -2.167952 -0.875362 -1.097413 H -1.473697 -0.086276 -0.814012 H -1.718842 -1.570866 -1.814250 H -2.595317 -1.413626 -0.265875 C -3.323427 -0.109391 -1.576360 O -3.456124 1.125456 -1.286773 N -4.159488 -0.821921 -2.315316 H -3.910681 -1.780617 -2.420096 C -5.529043 -0.349863 -2.376383 H -6.094098 -1.175130 -1.948037 H -5.633986 0.659640 -1.916410 H -5.771653 -0.206200 -3.426009 NMA-30water-NPT-pos-1_09950 FINAL SINGLE POINT ENERGY -248.222655903203 Magnitude (Debye) : 4.32330 C -2.176535 -0.876196 -1.090524 H -1.473595 -0.086876 -0.807279 H -1.711322 -1.578281 -1.810801 H -2.596154 -1.411247 -0.224952 C -3.312923 -0.112210 -1.565832 O -3.452289 1.125842 -1.287247 N -4.167562 -0.824653 -2.312563 H -3.908629 -1.777535 -2.413774 C -5.518983 -0.339837 -2.374860 H -6.110433 -1.165949 -1.965158 H -5.609919 0.655774 -1.899493 H -5.818282 -0.214062 -3.430491 NMA-30water-NPT-pos-1_09951 FINAL SINGLE POINT ENERGY -248.221965459693 Magnitude (Debye) : 4.26919 C -2.184253 -0.877164 -1.083241 H -1.470620 -0.093931 -0.796877 H -1.709432 -1.582154 -1.801915 H -2.590361 -1.409283 -0.184870 C -3.303240 -0.113361 -1.555976 O -3.448423 1.124764 -1.287961 N -4.175162 -0.826030 -2.309312 H -3.911651 -1.781945 -2.409034 C -5.509499 -0.330057 -2.374209 H -6.130399 -1.149831 -1.979425 H -5.586369 0.643394 -1.881611 H -5.863947 -0.222024 -3.432686 NMA-30water-NPT-pos-1_09952 FINAL SINGLE POINT ENERGY -248.221013104139 Magnitude (Debye) : 4.22263 C -2.190756 -0.878601 -1.075097 H -1.465420 -0.107553 -0.783341 H -1.714226 -1.582104 -1.786565 H -2.576952 -1.405693 -0.150651 C -3.295020 -0.112853 -1.547126 O -3.444468 1.122225 -1.288889 N -4.181786 -0.826127 -2.305476 H -3.920518 -1.791965 -2.405654 C -5.501146 -0.320899 -2.374712 H -6.152199 -1.126354 -1.989701 H -5.564308 0.626377 -1.862532 H -5.904499 -0.228643 -3.429034 NMA-30water-NPT-pos-1_09953 FINAL SINGLE POINT ENERGY -248.220772534440 Magnitude (Debye) : 4.17719 C -2.195801 -0.880676 -1.065676 H -1.458291 -0.127012 -0.767244 H -1.725484 -1.579291 -1.765578 H -2.556238 -1.399573 -0.125399 C -3.288758 -0.110812 -1.539536 O -3.440394 1.118336 -1.289997 N -4.187012 -0.825236 -2.301046 H -3.936136 -1.803575 -2.403051 C -5.494427 -0.312712 -2.376554 H -6.174261 -1.096150 -1.994810 H -5.544680 0.609621 -1.841557 H -5.936449 -0.232356 -3.417975 NMA-30water-NPT-pos-1_09954 FINAL SINGLE POINT ENERGY -248.221648789626 Magnitude (Debye) : 4.12535 C -2.199294 -0.883362 -1.054669 H -1.449175 -0.150827 -0.749202 H -1.741756 -1.576317 -1.741498 H -2.529736 -1.391213 -0.109951 C -3.284765 -0.107516 -1.533375 O -3.436210 1.113321 -1.291248 N -4.190554 -0.823705 -2.296066 H -3.958910 -1.812655 -2.400526 C -5.489742 -0.305690 -2.379743 H -6.195404 -1.060845 -1.993645 H -5.528243 0.597474 -1.818185 H -5.957462 -0.231641 -3.400210 NMA-30water-NPT-pos-1_09955 FINAL SINGLE POINT ENERGY -248.223171098328 Magnitude (Debye) : 4.06351 C -2.201276 -0.886446 -1.041920 H -1.437753 -0.177007 -0.729910 H -1.760710 -1.576769 -1.718081 H -2.499959 -1.382046 -0.102737 C -3.283147 -0.103407 -1.528721 O -3.431948 1.107510 -1.292599 N -4.192302 -0.821808 -2.290605 H -3.988317 -1.816577 -2.397464 C -5.487316 -0.299765 -2.384017 H -6.214877 -1.022760 -1.985368 H -5.515454 0.592137 -1.793027 H -5.966672 -0.225191 -3.378624 NMA-30water-NPT-pos-1_09956 FINAL SINGLE POINT ENERGY -248.224396985798 Magnitude (Debye) : 3.99375 C -2.201858 -0.889590 -1.027511 H -1.423657 -0.203424 -0.710215 H -1.779913 -1.584128 -1.699162 H -2.470128 -1.374517 -0.099841 C -3.283799 -0.099071 -1.525558 O -3.427660 1.101322 -1.294003 N -4.192329 -0.819676 -2.284750 H -4.022857 -1.814942 -2.393432 C -5.487167 -0.294609 -2.388795 H -6.232231 -0.984442 -1.969675 H -5.506471 0.593149 -1.768270 H -5.964860 -0.212040 -3.358019 NMA-30water-NPT-pos-1_09957 FINAL SINGLE POINT ENERGY -248.224942409086 Magnitude (Debye) : 3.92295 C -2.201129 -0.892476 -1.011825 H -1.406755 -0.228224 -0.691157 H -1.797887 -1.600141 -1.686998 H -2.443716 -1.371689 -0.095680 C -3.286444 -0.095188 -1.523782 O -3.423407 1.095231 -1.295410 N -4.190877 -0.817290 -2.278596 H -4.060323 -1.809557 -2.388217 C -5.489114 -0.289769 -2.393250 H -6.247095 -0.948133 -1.947115 H -5.501224 0.598339 -1.747204 H -5.954305 -0.191660 -3.344406 NMA-30water-NPT-pos-1_09958 FINAL SINGLE POINT ENERGY -248.225521131524 Magnitude (Debye) : 3.86110 C -2.199110 -0.894967 -0.995476 H -1.387424 -0.250163 -0.673942 H -1.814700 -1.623666 -1.681082 H -2.423693 -1.376277 -0.084860 C -3.290670 -0.092445 -1.523201 O -3.419255 1.089713 -1.296772 N -4.188315 -0.814535 -2.272254 H -4.098251 -1.803658 -2.381746 C -5.492854 -0.284820 -2.396515 H -6.258957 -0.915402 -1.919319 H -5.499464 0.605325 -1.733148 H -5.937953 -0.164046 -3.343278 NMA-30water-NPT-pos-1_09959 FINAL SINGLE POINT ENERGY -248.226683825739 Magnitude (Debye) : 3.81912 C -2.195803 -0.897199 -0.979047 H -1.366670 -0.268748 -0.659782 H -1.831524 -1.651070 -1.678464 H -2.411733 -1.389242 -0.064900 C -3.295972 -0.091432 -1.523544 O -3.415247 1.085195 -1.298043 N -4.185077 -0.811304 -2.265854 H -4.134380 -1.800391 -2.373947 C -5.498093 -0.279448 -2.397972 H -6.267131 -0.887066 -1.888960 H -5.500768 0.612584 -1.728508 H -5.917935 -0.129931 -3.356905 NMA-30water-NPT-pos-1_09960 FINAL SINGLE POINT ENERGY -248.227645029264 Magnitude (Debye) : 3.80604 C -2.191283 -0.899539 -0.962841 H -1.346004 -0.284133 -0.649672 H -1.849628 -1.677821 -1.675249 H -2.407886 -1.408938 -0.037770 C -3.301802 -0.092555 -1.524462 O -3.411397 1.081990 -1.299184 N -4.181610 -0.807623 -2.259553 H -4.166901 -1.801117 -2.364576 C -5.504621 -0.273435 -2.397500 H -6.270991 -0.863426 -1.859342 H -5.504564 0.619881 -1.734260 H -5.894598 -0.091101 -3.382413 NMA-30water-NPT-pos-1_09961 FINAL SINGLE POINT ENERGY -248.227127833024 Magnitude (Debye) : 3.82612 C -2.185747 -0.902451 -0.946872 H -1.327111 -0.296850 -0.644195 H -1.869632 -1.700034 -1.668059 H -2.410939 -1.431691 -0.008649 C -3.307609 -0.095958 -1.525548 O -3.407697 1.080265 -1.300177 N -4.178369 -0.803704 -2.253535 H -4.194438 -1.804686 -2.353207 C -5.512279 -0.266632 -2.395452 H -6.270339 -0.844589 -1.833742 H -5.510188 0.628266 -1.749806 H -5.867114 -0.050406 -3.412822 NMA-30water-NPT-pos-1_09962 FINAL SINGLE POINT ENERGY -248.225124556850 Magnitude (Debye) : 3.87757 C -2.179512 -0.906332 -0.931029 H -1.311420 -0.307483 -0.643420 H -1.891287 -1.715341 -1.654861 H -2.419076 -1.453258 0.016783 C -3.312878 -0.101510 -1.526361 O -3.404127 1.080023 -1.301034 N -4.175809 -0.799886 -2.247990 H -4.215923 -1.808276 -2.339404 C -5.520852 -0.258951 -2.392459 H -6.265678 -0.830715 -1.814779 H -5.516970 0.639792 -1.773144 H -5.834895 -0.011262 -3.440185 NMA-30water-NPT-pos-1_09963 FINAL SINGLE POINT ENERGY -248.222951577394 Magnitude (Debye) : 3.95280 C -2.172992 -0.911414 -0.915215 H -1.299761 -0.316402 -0.646903 H -1.913548 -1.723217 -1.635279 H -2.430409 -1.470036 0.034353 C -3.317153 -0.108821 -1.526454 O -3.400660 1.081118 -1.301793 N -4.174359 -0.796503 -2.243089 H -4.230603 -1.809064 -2.322953 C -5.530011 -0.250371 -2.389195 H -6.258282 -0.822077 -1.804010 H -5.524316 0.656915 -1.801336 H -5.798430 0.023052 -3.458256 NMA-30water-NPT-pos-1_09964 FINAL SINGLE POINT ENERGY -248.221693739726 Magnitude (Debye) : 4.04005 C -2.166660 -0.917718 -0.899400 H -1.292209 -0.323630 -0.653774 H -1.934778 -1.725043 -1.610636 H -2.443311 -1.479653 0.042216 C -3.320054 -0.117314 -1.525409 O -3.397262 1.083277 -1.302512 N -4.174382 -0.793777 -2.238947 H -4.238172 -1.805613 -2.303999 C -5.539315 -0.240894 -2.386225 H -6.250038 -0.818981 -1.801843 H -5.531763 0.681485 -1.831280 H -5.759336 0.049899 -3.463700 NMA-30water-NPT-pos-1_09965 FINAL SINGLE POINT ENERGY -248.221274021913 Magnitude (Debye) : 4.12590 C -2.160999 -0.925039 -0.883625 H -1.288164 -0.328858 -0.662886 H -1.953006 -1.723928 -1.583788 H -2.456640 -1.481189 0.041029 C -3.321306 -0.126311 -1.522877 O -3.393890 1.086149 -1.303256 N -4.176122 -0.791750 -2.235602 H -4.238886 -1.798508 -2.283031 C -5.548262 -0.230489 -2.383883 H -6.243096 -0.821572 -1.807757 H -5.539031 0.713575 -1.860519 H -5.720022 0.067588 -3.456375 NMA-30water-NPT-pos-1_09966 FINAL SINGLE POINT ENERGY -248.220840171744 Magnitude (Debye) : 4.19796 C -2.156430 -0.932982 -0.868033 H -1.286645 -0.331611 -0.672994 H -1.966275 -1.724095 -1.558562 H -2.469927 -1.475252 0.033886 C -3.320762 -0.135125 -1.518624 O -3.390498 1.089343 -1.304086 N -4.179680 -0.790279 -2.233005 H -4.233588 -1.790225 -2.260762 C -5.556364 -0.219074 -2.382206 H -6.239382 -0.829568 -1.820747 H -5.546044 0.750871 -1.887612 H -5.683296 0.075569 -3.439332 NMA-30water-NPT-pos-1_09967 FINAL SINGLE POINT ENERGY -248.219724548386 Magnitude (Debye) : 4.24656 C -2.153237 -0.941040 -0.852923 H -1.286695 -0.331526 -0.682927 H -1.973071 -1.729549 -1.538546 H -2.483504 -1.463915 0.026027 C -3.318426 -0.143135 -1.512558 O -3.387033 1.092466 -1.305048 N -4.185000 -0.789098 -2.231023 H -4.223571 -1.784167 -2.237946 C -5.563227 -0.206580 -2.380923 H -6.240102 -0.841976 -1.839833 H -5.552906 0.789211 -1.911901 H -5.651946 0.074518 -3.418637 NMA-30water-NPT-pos-1_09968 FINAL SINGLE POINT ENERGY -248.218581140963 Magnitude (Debye) : 4.26553 C -2.151505 -0.948750 -0.838793 H -1.287756 -0.328639 -0.691700 H -1.972745 -1.742311 -1.525461 H -2.498365 -1.450246 0.023875 C -3.314447 -0.149847 -1.504738 O -3.383436 1.095159 -1.306160 N -4.191878 -0.787937 -2.229446 H -4.210360 -1.782984 -2.215248 C -5.568598 -0.193064 -2.379527 H -6.245430 -0.856940 -1.864360 H -5.559817 0.823941 -1.933028 H -5.628296 0.066185 -3.402512 NMA-30water-NPT-pos-1_09969 FINAL SINGLE POINT ENERGY -248.218925837325 Magnitude (Debye) : 4.25292 C -2.151144 -0.955862 -0.826245 H -1.289819 -0.323522 -0.698527 H -1.965702 -1.761383 -1.518190 H -2.515480 -1.437127 0.032916 C -3.309093 -0.154918 -1.495363 O -3.379634 1.097115 -1.307412 N -4.199981 -0.786640 -2.228002 H -4.195548 -1.786944 -2.193240 C -5.572381 -0.178735 -2.377495 H -6.254584 -0.871889 -1.893950 H -5.566979 0.851238 -1.950622 H -5.613805 0.052706 -3.398883 NMA-30water-NPT-pos-1_09970 FINAL SINGLE POINT ENERGY -248.221136480706 Magnitude (Debye) : 4.21211 C -2.152006 -0.962412 -0.815729 H -1.293306 -0.317205 -0.702769 H -1.953263 -1.783381 -1.513326 H -2.534667 -1.425749 0.055002 C -3.302725 -0.158170 -1.484739 O -3.375547 1.098109 -1.308763 N -4.208882 -0.785212 -2.226377 H -4.180789 -1.793612 -2.172502 C -5.574615 -0.163915 -2.374647 H -6.266227 -0.883971 -1.928178 H -5.574540 0.868954 -1.964226 H -5.608928 0.035638 -3.411429 NMA-30water-NPT-pos-1_09971 FINAL SINGLE POINT ENERGY -248.223471588813 Magnitude (Debye) : 4.15126 C -2.154002 -0.968651 -0.807324 H -1.298772 -0.310926 -0.703894 H -1.937288 -1.804199 -1.506746 H -2.553953 -1.415097 0.087207 C -3.295763 -0.159578 -1.473244 O -3.371097 1.098009 -1.310154 N -4.218114 -0.783742 -2.224249 H -4.167815 -1.799155 -2.153688 C -5.575431 -0.148989 -2.371375 H -6.278956 -0.890600 -1.966256 H -5.582580 0.877003 -1.973313 H -5.613233 0.015656 -3.437113 NMA-30water-NPT-pos-1_09972 FINAL SINGLE POINT ENERGY -248.224234682615 Magnitude (Debye) : 4.08019 C -2.157118 -0.974870 -0.800767 H -1.306589 -0.305827 -0.701483 H -1.919768 -1.820478 -1.495051 H -2.570213 -1.402981 0.123448 C -3.288657 -0.159258 -1.461293 O -3.366216 1.096787 -1.311517 N -4.227224 -0.782292 -2.221324 H -4.158327 -1.800206 -2.137463 C -5.575011 -0.134439 -2.368514 H -6.291666 -0.889909 -2.006845 H -5.591124 0.877427 -1.977261 H -5.625555 -0.006681 -3.467984 NMA-30water-NPT-pos-1_09973 FINAL SINGLE POINT ENERGY -248.223595589858 Magnitude (Debye) : 4.00651 C -2.161353 -0.981236 -0.795617 H -1.316749 -0.302721 -0.695275 H -1.902492 -1.830389 -1.476346 H -2.580456 -1.387470 0.157258 C -3.281845 -0.157444 -1.449304 O -3.360850 1.094509 -1.312780 N -4.235809 -0.780823 -2.217358 H -4.153784 -1.795205 -2.124372 C -5.573555 -0.120850 -2.367001 H -6.303765 -0.881053 -2.048034 H -5.600153 0.874023 -1.975353 H -5.644098 -0.030134 -3.495302 NMA-30water-NPT-pos-1_09974 FINAL SINGLE POINT ENERGY -248.222946974784 Magnitude (Debye) : 3.93429 C -2.166679 -0.987723 -0.791393 H -1.328795 -0.301963 -0.685209 H -1.886795 -1.833933 -1.450499 H -2.582771 -1.367673 0.183731 C -3.275726 -0.154461 -1.437671 O -3.354955 1.091329 -1.313872 N -4.243555 -0.779160 -2.212182 H -4.155189 -1.784950 -2.114706 C -5.571249 -0.108805 -2.367604 H -6.315273 -0.864362 -2.087454 H -5.609619 0.871228 -1.966976 H -5.666585 -0.052684 -3.512474 NMA-30water-NPT-pos-1_09975 FINAL SINGLE POINT ENERGY -248.223203293407 Magnitude (Debye) : 3.86579 C -2.173024 -0.994101 -0.787641 H -1.341881 -0.303431 -0.671469 H -1.873382 -1.832976 -1.419105 H -2.576699 -1.343865 0.200360 C -3.270643 -0.150706 -1.426752 O -3.348500 1.087471 -1.314720 N -4.250247 -0.777020 -2.205704 H -4.162972 -1.772435 -2.108444 C -5.568251 -0.098700 -2.370780 H -6.326812 -0.841300 -2.122456 H -5.619398 0.872295 -1.952121 H -5.690500 -0.071874 -3.516147 NMA-30water-NPT-pos-1_09976 FINAL SINGLE POINT ENERGY -248.224097388396 Magnitude (Debye) : 3.80394 C -2.180283 -0.999966 -0.783989 H -1.354917 -0.306620 -0.654519 H -1.862236 -1.830993 -1.385165 H -2.563277 -1.317351 0.207305 C -3.266872 -0.146625 -1.416854 O -3.341472 1.083212 -1.315258 N -4.255779 -0.774072 -2.197904 H -4.177016 -1.761898 -2.105305 C -5.564701 -0.090596 -2.376607 H -6.339416 -0.814194 -2.150348 H -5.629193 0.877650 -1.931954 H -5.713351 -0.085204 -3.506351 NMA-30water-NPT-pos-1_09977 FINAL SINGLE POINT ENERGY -248.224676520904 Magnitude (Debye) : 3.75283 C -2.188299 -1.004813 -0.780208 H -1.366767 -0.310824 -0.635145 H -1.852760 -1.832239 -1.352332 H -2.544905 -1.290255 0.207455 C -3.264619 -0.142698 -1.408229 O -3.333870 1.078870 -1.315424 N -4.260129 -0.770070 -2.188823 H -4.196829 -1.757005 -2.104926 C -5.560739 -0.084225 -2.384746 H -6.354098 -0.785679 -2.168698 H -5.638441 0.884801 -1.908940 H -5.732965 -0.090481 -3.486433 NMA-30water-NPT-pos-1_09978 FINAL SINGLE POINT ENERGY -248.224405112132 Magnitude (Debye) : 3.71643 C -2.196838 -1.008175 -0.776298 H -1.376453 -0.315353 -0.614468 H -1.844310 -1.840166 -1.323666 H -2.524991 -1.265206 0.206094 C -3.264012 -0.139410 -1.401060 O -3.325701 1.074781 -1.315165 N -4.263340 -0.764988 -2.178538 H -4.221715 -1.758802 -2.107044 C -5.556517 -0.079152 -2.394477 H -6.371193 -0.757989 -2.175731 H -5.646346 0.889877 -1.886276 H -5.747824 -0.086103 -3.462852 NMA-30water-NPT-pos-1_09979 FINAL SINGLE POINT ENERGY -248.223796654312 Magnitude (Debye) : 3.69764 C -2.205563 -1.009798 -0.772481 H -1.383337 -0.319733 -0.593905 H -1.836958 -1.855681 -1.300434 H -2.507206 -1.244788 0.209544 C -3.265102 -0.137220 -1.395458 O -3.316976 1.071281 -1.314437 N -4.265512 -0.759072 -2.167159 H -4.250767 -1.764878 -2.111534 C -5.552203 -0.074974 -2.404796 H -6.389792 -0.732386 -2.170776 H -5.652036 0.889523 -1.867021 H -5.757368 -0.071276 -3.444325 NMA-30water-NPT-pos-1_09980 FINAL SINGLE POINT ENERGY -248.224153889352 Magnitude (Debye) : 3.69902 C -2.214088 -1.009742 -0.769015 H -1.387245 -0.323832 -0.575032 H -1.831893 -1.876569 -1.281843 H -2.494390 -1.230782 0.222428 C -3.267867 -0.136512 -1.391459 O -3.307711 1.068675 -1.313216 N -4.266822 -0.752751 -2.154836 H -4.282698 -1.770593 -2.118242 C -5.547990 -0.071434 -2.414654 H -6.407636 -0.709051 -2.154640 H -5.654728 0.882112 -1.853403 H -5.761888 -0.046063 -3.439315 NMA-30water-NPT-pos-1_09981 FINAL SINGLE POINT ENERGY -248.226040214952 Magnitude (Debye) : 3.72321 C -2.222070 -1.008339 -0.765909 H -1.388490 -0.327847 -0.559382 H -1.831033 -1.898620 -1.265903 H -2.487715 -1.223584 0.244896 C -3.272215 -0.137533 -1.389021 O -3.297927 1.067197 -1.311496 N -4.267528 -0.746473 -2.141774 H -4.315774 -1.771327 -2.126828 C -5.544106 -0.068438 -2.423335 H -6.421622 -0.687460 -2.129678 H -5.653844 0.868225 -1.846429 H -5.761747 -0.011332 -3.451813 NMA-30water-NPT-pos-1_09982 FINAL SINGLE POINT ENERGY -248.227836693878 Magnitude (Debye) : 3.77249 C -2.229272 -1.006045 -0.762830 H -1.387779 -0.332181 -0.548241 H -1.836231 -1.917445 -1.250597 H -2.486786 -1.222267 0.272437 C -3.277981 -0.140340 -1.388023 O -3.287648 1.066973 -1.309290 N -4.267946 -0.740579 -2.128225 H -4.347975 -1.764298 -2.136728 C -5.540802 -0.066000 -2.430728 H -6.428714 -0.666992 -2.099442 H -5.649078 0.850623 -1.845745 H -5.756550 0.031133 -3.478498 NMA-30water-NPT-pos-1_09983 FINAL SINGLE POINT ENERGY -248.227826584611 Magnitude (Debye) : 3.84786 C -2.235572 -1.003293 -0.759259 H -1.385989 -0.337234 -0.542500 H -1.848642 -1.929860 -1.234645 H -2.490420 -1.225157 0.298444 C -3.284921 -0.144763 -1.388269 O -3.276902 1.067998 -1.306633 N -4.268422 -0.735245 -2.114471 H -4.377301 -1.749464 -2.147251 C -5.538278 -0.064151 -2.437230 H -6.426839 -0.647451 -2.067982 H -5.640406 0.833816 -1.849731 H -5.745304 0.078503 -3.510655 NMA-30water-NPT-pos-1_09984 FINAL SINGLE POINT ENERGY -248.226079685714 Magnitude (Debye) : 3.94873 C -2.240957 -1.000403 -0.754713 H -1.383897 -0.343203 -0.542584 H -1.868433 -1.934560 -1.217810 H -2.497358 -1.230412 0.317041 C -3.292706 -0.150412 -1.389496 O -3.265730 1.070133 -1.303572 N -4.269302 -0.730480 -2.100814 H -4.402091 -1.729620 -2.157733 C -5.536581 -0.062859 -2.443393 H -6.415479 -0.629310 -2.039101 H -5.628037 0.823035 -1.855987 H -5.727255 0.127220 -3.538753 NMA-30water-NPT-pos-1_09985 FINAL SINGLE POINT ENERGY -248.223798144788 Magnitude (Debye) : 4.07192 C -2.245522 -0.997550 -0.748865 H -1.381953 -0.349964 -0.548447 H -1.894755 -1.932328 -1.200903 H -2.506590 -1.236371 0.324633 C -3.300923 -0.156711 -1.391379 O -3.254191 1.073132 -1.300168 N -4.270914 -0.726166 -2.087553 H -4.421237 -1.709712 -2.167687 C -5.535575 -0.061951 -2.449636 H -6.395890 -0.613667 -2.015758 H -5.612286 0.822531 -1.862335 H -5.702436 0.173630 -3.555667 NMA-30water-NPT-pos-1_09986 FINAL SINGLE POINT ENERGY -248.221910521956 Magnitude (Debye) : 4.21038 C -2.249460 -0.994755 -0.741592 H -1.380167 -0.357070 -0.559628 H -1.925888 -1.925893 -1.185644 H -2.517479 -1.241733 0.320406 C -3.309089 -0.162979 -1.393552 O -3.242368 1.076689 -1.296492 N -4.273554 -0.722162 -2.074976 H -4.434164 -1.695203 -2.176857 C -5.534969 -0.061036 -2.456105 H -6.370990 -0.602031 -1.999697 H -5.593493 0.833751 -1.867918 H -5.671704 0.214550 -3.557768 NMA-30water-NPT-pos-1_09987 FINAL SINGLE POINT ENERGY -248.220325853389 Magnitude (Debye) : 4.35166 C -2.253022 -0.991914 -0.732997 H -1.378156 -0.363894 -0.575342 H -1.959604 -1.919308 -1.174298 H -2.529814 -1.245676 0.306409 C -3.316676 -0.168508 -1.395630 O -3.230366 1.080480 -1.292617 N -4.277490 -0.718440 -2.063349 H -4.440551 -1.689708 -2.185065 C -5.534352 -0.059525 -2.462641 H -6.344913 -0.595987 -1.991383 H -5.572119 0.854631 -1.873564 H -5.636552 0.247663 -3.545005 NMA-30water-NPT-pos-1_09988 FINAL SINGLE POINT ENERGY -248.218415820468 Magnitude (Debye) : 4.47808 C -2.256437 -0.988873 -0.723438 H -1.375360 -0.369859 -0.594603 H -1.993748 -1.916588 -1.169006 H -2.543850 -1.247964 0.287401 C -3.323166 -0.172660 -1.397245 O -3.218301 1.084218 -1.288614 N -4.282946 -0.715184 -2.052910 H -4.440040 -1.693246 -2.191945 C -5.533262 -0.056780 -2.468829 H -6.322172 -0.596767 -1.990292 H -5.548949 0.880596 -1.881036 H -5.598851 0.271826 -3.520858 NMA-30water-NPT-pos-1_09989 FINAL SINGLE POINT ENERGY -248.216005164895 Magnitude (Debye) : 4.57067 C -2.259832 -0.985557 -0.713533 H -1.371353 -0.374713 -0.616330 H -2.026836 -1.919885 -1.170863 H -2.560238 -1.248967 0.270133 C -3.328116 -0.174932 -1.398093 O -3.206291 1.087676 -1.284553 N -4.290052 -0.712741 -2.043844 H -4.432296 -1.702508 -2.196840 C -5.531292 -0.052336 -2.474040 H -6.306479 -0.604682 -1.995624 H -5.525183 0.906416 -1.891870 H -5.560551 0.287312 -3.492255 NMA-30water-NPT-pos-1_09990 FINAL SINGLE POINT ENERGY -248.214194013523 Magnitude (Debye) : 4.61542 C -2.263219 -0.982065 -0.704049 H -1.366132 -0.378701 -0.639405 H -2.058269 -1.928335 -1.179246 H -2.579626 -1.249357 0.261441 C -3.331230 -0.175007 -1.397974 O -3.194455 1.090705 -1.280502 N -4.298781 -0.711469 -2.036231 H -4.417398 -1.712812 -2.199014 C -5.528213 -0.046069 -2.477494 H -6.299653 -0.618623 -2.007105 H -5.502316 0.927736 -1.906628 H -5.523310 0.295774 -3.468792 NMA-30water-NPT-pos-1_09991 FINAL SINGLE POINT ENERGY -248.214815071613 Magnitude (Debye) : 4.60772 C -2.266565 -0.978688 -0.695649 H -1.360217 -0.382550 -0.662674 H -2.088054 -1.938583 -1.191919 H -2.601824 -1.249409 0.265279 C -3.332404 -0.172764 -1.396810 O -3.182898 1.093234 -1.276522 N -4.308895 -0.711580 -2.030010 H -4.396125 -1.720150 -2.197978 C -5.524035 -0.038185 -2.478474 H -6.301280 -0.635971 -2.025312 H -5.481922 0.941944 -1.924712 H -5.488164 0.299385 -3.459959 NMA-30water-NPT-pos-1_09992 FINAL SINGLE POINT ENERGY -248.218254223764 Magnitude (Debye) : 4.55307 C -2.269902 -0.975827 -0.688647 H -1.354496 -0.387254 -0.684949 H -2.116335 -1.946502 -1.205831 H -2.625074 -1.248390 0.280627 C -3.331731 -0.168272 -1.394643 O -3.171711 1.095256 -1.272671 N -4.319951 -0.713066 -2.024965 H -4.369963 -1.722408 -2.193721 C -5.518949 -0.029058 -2.476736 H -6.309311 -0.653129 -2.051295 H -5.465423 0.948512 -1.944522 H -5.455609 0.299141 -3.470370 NMA-30water-NPT-pos-1_09993 FINAL SINGLE POINT ENERGY -248.222242582631 Magnitude (Debye) : 4.46464 C -2.273360 -0.973870 -0.683000 H -1.349907 -0.393772 -0.705067 H -2.143108 -1.948807 -1.218038 H -2.646268 -1.244719 0.302358 C -3.329464 -0.161751 -1.391600 O -3.160964 1.096823 -1.268997 N -4.331361 -0.715694 -2.020755 H -4.340868 -1.719751 -2.186779 C -5.513210 -0.019086 -2.472788 H -6.321042 -0.666365 -2.085866 H -5.453909 0.949101 -1.963729 H -5.426123 0.293945 -3.496815 NMA-30water-NPT-pos-1_09994 FINAL SINGLE POINT ENERGY -248.224634374434 Magnitude (Debye) : 4.35879 C -2.277117 -0.973079 -0.678485 H -1.347126 -0.402775 -0.721994 H -2.168164 -1.943952 -1.226358 H -2.662031 -1.236764 0.324105 C -3.325956 -0.153539 -1.387858 O -3.150707 1.098028 -1.265536 N -4.342480 -0.719053 -2.016956 H -4.310928 -1.714351 -2.178152 C -5.507047 -0.008714 -2.467708 H -6.333933 -0.672537 -2.129059 H -5.448021 0.947361 -1.979591 H -5.400443 0.281815 -3.530612 NMA-30water-NPT-pos-1_09995 FINAL SINGLE POINT ENERGY -248.225536082481 Magnitude (Debye) : 4.24985 C -2.281331 -0.973524 -0.674856 H -1.346345 -0.414494 -0.734933 H -2.191160 -1.932437 -1.229729 H -2.669773 -1.223517 0.340707 C -3.321601 -0.144049 -1.383612 O -3.140981 1.099004 -1.262318 N -4.352702 -0.722642 -2.013127 H -4.282054 -1.709453 -2.169087 C -5.500650 0.001519 -2.462730 H -6.346088 -0.669546 -2.179910 H -5.447946 0.948085 -1.989468 H -5.379314 0.261688 -3.562319 NMA-30water-NPT-pos-1_09996 FINAL SINGLE POINT ENERGY -248.226303212929 Magnitude (Debye) : 4.14699 C -2.286107 -0.975065 -0.671919 H -1.347199 -0.428703 -0.743414 H -2.211724 -1.916790 -1.228340 H -2.668231 -1.204854 0.349373 C -3.316792 -0.133751 -1.379047 O -3.131814 1.099922 -1.259361 N -4.361518 -0.725997 -2.008853 H -4.255832 -1.707873 -2.160758 C -5.494169 0.011089 -2.458915 H -6.356512 -0.656559 -2.236510 H -5.453535 0.955332 -1.991654 H -5.363118 0.234178 -3.584717 NMA-30water-NPT-pos-1_09997 FINAL SINGLE POINT ENERGY -248.227545208841 Magnitude (Debye) : 4.05470 C -2.291467 -0.977381 -0.669564 H -1.348831 -0.444790 -0.747339 H -2.229556 -1.901239 -1.223556 H -2.657612 -1.181522 0.350041 C -3.311883 -0.123154 -1.374332 O -3.123223 1.100995 -1.256676 N -4.368535 -0.728802 -2.003788 H -4.233609 -1.710538 -2.153984 C -5.487706 0.019697 -2.456987 H -6.365198 -0.634070 -2.296198 H -5.464451 0.970149 -1.986286 H -5.351678 0.201404 -3.593716 NMA-30water-NPT-pos-1_09998 FINAL SINGLE POINT ENERGY -248.228365069671 Magnitude (Debye) : 3.97549 C -2.297340 -0.980029 -0.667796 H -1.350092 -0.461922 -0.747017 H -2.244531 -1.890854 -1.217477 H -2.639520 -1.154986 0.345378 C -3.307184 -0.112792 -1.369613 O -3.115211 1.102462 -1.254270 N -4.373471 -0.730928 -1.997666 H -4.216648 -1.716065 -2.149108 C -5.481318 0.027378 -2.457265 H -6.373057 -0.603780 -2.355838 H -5.480157 0.989714 -1.975556 H -5.344173 0.166519 -3.588445 NMA-30water-NPT-pos-1_09999 FINAL SINGLE POINT ENERGY -248.227862548754 Magnitude (Debye) : 3.91176 C -2.303550 -0.982577 -0.666779 H -1.349845 -0.479270 -0.743156 H -2.256777 -1.889974 -1.212005 H -2.616626 -1.127144 0.340357 C -3.302946 -0.103200 -1.365014 O -3.107768 1.104574 -1.252144 N -4.376147 -0.732368 -1.990300 H -4.206090 -1.721664 -2.146084 C -5.475048 0.034397 -2.459693 H -6.381599 -0.568258 -2.412136 H -5.499776 1.008778 -1.962922 H -5.339102 0.133239 -3.571276 NMA-30water-NPT-pos-1_10000 FINAL SINGLE POINT ENERGY -248.226159419394 Magnitude (Debye) : 3.86642 C -2.309843 -0.984773 -0.666824 H -1.347303 -0.496222 -0.736812 H -2.266710 -1.900384 -1.207709 H -2.591987 -1.099905 0.340848 C -3.299362 -0.094866 -1.360635 O -3.100879 1.107564 -1.250300 N -4.376512 -0.733144 -1.981578 H -4.202708 -1.724600 -2.144650 C -5.468973 0.041056 -2.463894 H -6.392357 -0.530401 -2.461963 H -5.522046 1.022091 -1.951912 H -5.334305 0.105353 -3.547861